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 1nrk_1_A DATA FIRST_RESID 2 DATA SEQUENCE AFTPFPPRQP TASARLPLTL XTLDDWALAT ITGADSEKYX QGQVTADVSQ DATA SEQUENCE XAEDQHLLAA HCDAKGKXWS NLRLFRDGDG FAWIERRSVR EPQLTELKKY DATA SEQUENCE AVFSKVTIAP DDERVLLGVA GFQARAALAN LFSELPSKEK QVVKEGATTL DATA SEQUENCE LWFEHPAERF LIVTDEATAN XLTDKLRGEA ELNNSQQWLA LNIEAGFPVI DATA SEQUENCE DAANSGQFIP QATNLQALGG ISFKKGCYTG QEXVARAKFR GANKRALWLL DATA SEQUENCE AGSASRLPEA GEDLELKXGE NWRRTGTVLA AVKLEDGQVV VQVVXNNDXE DATA SEQUENCE PDSIFRVRDD ANTLHIEPLP YSLE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.668 177.584 0.141 0.000 1.274 2 A CA 0.000 52.083 52.037 0.077 0.000 0.836 2 A CB 0.000 19.044 19.000 0.073 0.000 0.831 3 F N 2.095 122.018 119.950 -0.046 0.000 2.518 3 F HA 0.601 5.128 4.527 0.000 0.000 0.323 3 F C -0.068 175.687 175.800 -0.075 0.000 1.129 3 F CA -0.257 57.708 58.000 -0.058 0.000 0.920 3 F CB 1.932 40.880 39.000 -0.086 0.000 1.160 3 F HN -0.024 nan 8.300 nan 0.000 0.440 4 T N 7.234 121.475 114.554 -0.522 0.000 2.834 4 T HA 0.231 4.582 4.350 0.000 0.000 0.298 4 T C -2.442 172.081 174.700 -0.296 0.000 0.966 4 T CA -0.844 61.068 62.100 -0.313 0.000 1.141 4 T CB 0.453 69.159 68.868 -0.270 0.000 0.905 4 T HN 0.292 nan 8.240 nan 0.000 0.535 5 P HA 0.088 nan 4.420 nan 0.000 0.266 5 P C -0.356 176.925 177.300 -0.032 0.000 1.193 5 P CA -0.198 62.832 63.100 -0.116 0.000 0.770 5 P CB 0.240 31.923 31.700 -0.028 0.000 0.836 6 F N 2.960 122.949 119.950 0.065 0.000 2.418 6 F HA 0.276 4.803 4.527 -0.000 0.000 0.341 6 F C -1.393 174.431 175.800 0.041 0.000 1.120 6 F CA -2.781 55.247 58.000 0.047 0.000 1.232 6 F CB -1.054 37.991 39.000 0.076 0.000 1.175 6 F HN 0.223 nan 8.300 nan 0.000 0.569 7 P HA 0.112 nan 4.420 nan 0.000 0.271 7 P C -2.620 174.762 177.300 0.137 0.000 1.218 7 P CA -1.130 62.050 63.100 0.133 0.000 0.780 7 P CB -0.015 31.739 31.700 0.091 0.000 0.901 8 P HA 0.142 nan 4.420 nan 0.000 0.269 8 P C -0.222 177.130 177.300 0.086 0.000 1.215 8 P CA 0.249 63.409 63.100 0.101 0.000 0.780 8 P CB 0.919 32.666 31.700 0.080 0.000 0.898 9 R N 1.378 121.930 120.500 0.087 0.000 2.725 9 R HA 0.233 4.573 4.340 0.000 0.000 0.277 9 R C -0.596 175.744 176.300 0.067 0.000 0.987 9 R CA -0.882 55.258 56.100 0.068 0.000 0.901 9 R CB 1.437 31.776 30.300 0.065 0.000 1.207 9 R HN 0.288 nan 8.270 nan 0.000 0.463 10 Q N 3.753 123.585 119.800 0.054 0.000 2.320 10 Q HA 0.070 4.410 4.340 0.000 0.000 0.311 10 Q C -2.165 173.869 176.000 0.056 0.000 1.083 10 Q CA -0.390 55.444 55.803 0.051 0.000 1.001 10 Q CB 0.728 29.491 28.738 0.041 0.000 1.074 10 Q HN 0.304 nan 8.270 nan 0.000 0.379 11 P HA 0.101 nan 4.420 nan 0.000 0.271 11 P C -0.837 176.492 177.300 0.049 0.000 1.218 11 P CA -0.205 62.933 63.100 0.063 0.000 0.780 11 P CB 1.302 33.045 31.700 0.072 0.000 0.901 12 T N 0.185 114.765 114.554 0.043 0.000 2.864 12 T HA 0.707 5.057 4.350 0.000 0.000 0.276 12 T C -0.119 174.597 174.700 0.026 0.000 1.006 12 T CA -0.527 61.593 62.100 0.033 0.000 0.970 12 T CB 0.772 69.658 68.868 0.031 0.000 1.420 12 T HN 0.393 nan 8.240 nan 0.000 0.601 13 A N 0.279 123.112 122.820 0.021 0.000 2.311 13 A HA 0.632 4.952 4.320 0.000 0.000 0.334 13 A C 1.619 179.208 177.584 0.008 0.000 1.139 13 A CA -0.018 52.027 52.037 0.012 0.000 0.830 13 A CB 0.874 19.884 19.000 0.017 0.000 1.234 13 A HN 0.841 nan 8.150 nan 0.000 0.483 14 S N 1.140 116.836 115.700 -0.006 0.000 2.392 14 S HA -0.221 4.249 4.470 0.000 0.000 0.232 14 S C 1.927 176.537 174.600 0.017 0.000 1.041 14 S CA 2.373 60.566 58.200 -0.011 0.000 1.026 14 S CB -0.708 62.475 63.200 -0.028 0.000 0.845 14 S HN 1.642 nan 8.310 nan 0.000 0.465 15 A N 1.474 124.307 122.820 0.023 0.000 1.892 15 A HA -0.015 4.305 4.320 0.000 0.000 0.218 15 A C 2.300 179.912 177.584 0.046 0.000 1.188 15 A CA 1.682 53.740 52.037 0.034 0.000 0.631 15 A CB -0.458 18.559 19.000 0.029 0.000 0.822 15 A HN 0.663 nan 8.150 nan 0.000 0.447 16 R N -1.399 119.122 120.500 0.036 0.000 2.596 16 R HA 0.384 4.724 4.340 0.000 0.000 0.369 16 R C -0.547 175.772 176.300 0.033 0.000 1.042 16 R CA -0.336 55.779 56.100 0.026 0.000 1.120 16 R CB 0.258 30.559 30.300 0.001 0.000 1.353 16 R HN 0.375 nan 8.270 nan 0.000 0.564 17 L N 3.294 124.550 121.223 0.057 0.000 2.628 17 L HA 0.034 4.374 4.340 0.000 0.000 0.274 17 L C -1.993 174.944 176.870 0.112 0.000 1.209 17 L CA -1.078 53.803 54.840 0.069 0.000 0.930 17 L CB 0.458 42.555 42.059 0.064 0.000 1.183 17 L HN -0.113 nan 8.230 nan 0.000 0.492 18 P HA 0.007 nan 4.420 nan 0.000 0.273 18 P C -0.515 176.876 177.300 0.152 0.000 1.250 18 P CA -0.801 62.371 63.100 0.121 0.000 0.793 18 P CB 0.440 32.177 31.700 0.063 0.000 1.011 19 L N 1.140 122.469 121.223 0.176 0.000 2.667 19 L HA 0.049 4.389 4.340 0.000 0.000 0.278 19 L C -0.354 176.576 176.870 0.101 0.000 1.217 19 L CA 1.670 56.591 54.840 0.135 0.000 0.935 19 L CB -1.112 41.018 42.059 0.118 0.000 1.193 19 L HN 0.295 nan 8.230 nan 0.000 0.493 20 T N 6.484 121.102 114.554 0.106 0.000 2.881 20 T HA 0.481 4.831 4.350 0.000 0.000 0.291 20 T C -0.544 174.233 174.700 0.127 0.000 0.990 20 T CA -0.442 61.722 62.100 0.107 0.000 0.976 20 T CB 1.324 70.261 68.868 0.114 0.000 0.970 20 T HN 0.512 nan 8.240 nan 0.000 0.438 24 L N 4.809 125.963 121.223 -0.115 0.000 2.865 24 L HA 0.285 4.625 4.340 0.000 0.000 0.233 24 L C 1.510 178.468 176.870 0.146 0.000 1.320 24 L CA -0.529 54.323 54.840 0.019 0.000 1.225 24 L CB 0.001 41.926 42.059 -0.224 0.000 1.542 24 L HN 0.705 nan 8.230 nan 0.000 0.432 25 D N 0.111 120.567 120.400 0.094 0.000 2.116 25 D HA -0.226 4.414 4.640 0.000 0.000 0.193 25 D C 0.704 177.044 176.300 0.066 0.000 0.998 25 D CA 1.360 55.396 54.000 0.060 0.000 0.836 25 D CB 0.123 40.941 40.800 0.030 0.000 0.951 25 D HN 0.427 nan 8.370 nan 0.000 0.449 26 D N -0.683 119.753 120.400 0.060 0.000 2.392 26 D HA -0.042 4.598 4.640 0.000 0.000 0.228 26 D C 0.560 176.692 176.300 -0.281 0.000 1.003 26 D CA 0.368 54.285 54.000 -0.139 0.000 0.917 26 D CB -0.000 40.623 40.800 -0.294 0.000 0.890 26 D HN 0.366 nan 8.370 nan 0.000 0.532 27 W N 0.064 121.357 121.300 -0.012 0.000 2.671 27 W HA 0.648 5.308 4.660 0.000 0.000 0.360 27 W C -0.221 176.282 176.519 -0.026 0.000 1.128 27 W CA -0.940 56.401 57.345 -0.007 0.000 1.184 27 W CB 1.672 31.108 29.460 -0.041 0.000 1.415 27 W HN -0.334 nan 8.180 nan 0.000 0.604 28 A N 1.609 124.561 122.820 0.220 0.000 2.589 28 A HA 0.624 4.944 4.320 0.000 0.000 0.296 28 A C -2.230 175.378 177.584 0.040 0.000 1.062 28 A CA -0.659 51.427 52.037 0.082 0.000 0.686 28 A CB 1.770 20.790 19.000 0.033 0.000 1.282 28 A HN 0.522 nan 8.150 nan 0.000 0.404 29 L N 1.382 122.578 121.223 -0.045 0.000 2.331 29 L HA 0.948 5.288 4.340 0.000 0.000 0.275 29 L C 0.105 176.796 176.870 -0.298 0.000 1.022 29 L CA 0.213 54.972 54.840 -0.135 0.000 0.812 29 L CB 1.702 43.709 42.059 -0.086 0.000 1.257 29 L HN 1.385 nan 8.230 nan 0.000 0.435 30 A N 1.781 124.229 122.820 -0.619 0.000 2.556 30 A HA 0.885 5.205 4.320 0.000 0.000 0.294 30 A C -0.744 176.188 177.584 -1.087 0.000 1.091 30 A CA 0.030 51.558 52.037 -0.849 0.000 0.704 30 A CB 1.716 20.076 19.000 -1.068 0.000 1.300 30 A HN 0.766 nan 8.150 nan 0.000 0.406 31 T N -1.579 112.526 114.554 -0.749 0.000 2.864 31 T HA 0.776 5.126 4.350 0.000 0.000 0.289 31 T C -0.765 173.875 174.700 -0.100 0.000 1.082 31 T CA -0.501 61.340 62.100 -0.432 0.000 1.009 31 T CB 1.353 70.098 68.868 -0.206 0.000 1.234 31 T HN 1.375 nan 8.240 nan 0.000 0.526 32 I N 1.361 122.030 120.570 0.165 0.000 2.607 32 I HA 0.617 4.787 4.170 0.000 0.000 0.290 32 I C -0.695 175.503 176.117 0.136 0.000 1.129 32 I CA -0.242 61.204 61.300 0.244 0.000 1.042 32 I CB 2.066 40.349 38.000 0.471 0.000 1.242 32 I HN 1.174 nan 8.210 nan 0.000 0.421 33 T N 2.634 117.232 114.554 0.073 0.000 2.858 33 T HA 1.021 5.371 4.350 0.000 0.000 0.285 33 T C -0.043 174.675 174.700 0.031 0.000 1.052 33 T CA -0.454 61.665 62.100 0.032 0.000 1.009 33 T CB 1.653 70.522 68.868 0.001 0.000 1.241 33 T HN 1.504 nan 8.240 nan 0.000 0.542 34 G N -0.883 107.926 108.800 0.015 0.000 2.423 34 G HA2 0.447 4.407 3.960 0.000 0.000 0.684 34 G HA3 0.447 4.407 3.960 0.000 0.000 0.684 34 G C 0.528 175.442 174.900 0.025 0.000 1.309 34 G CA -0.235 44.874 45.100 0.015 0.000 0.950 34 G HN 1.407 nan 8.290 nan 0.000 0.587 35 A N -0.972 121.863 122.820 0.026 0.000 2.067 35 A HA 0.228 4.548 4.320 0.000 0.000 0.219 35 A C 1.479 179.097 177.584 0.057 0.000 1.158 35 A CA 2.308 54.364 52.037 0.033 0.000 0.661 35 A CB -0.070 18.947 19.000 0.029 0.000 0.801 35 A HN 0.542 nan 8.150 nan 0.000 0.452 36 D N -0.930 119.514 120.400 0.074 0.000 2.463 36 D HA 0.208 4.848 4.640 0.000 0.000 0.224 36 D C 1.354 177.764 176.300 0.182 0.000 1.174 36 D CA 0.210 54.279 54.000 0.116 0.000 0.829 36 D CB 0.431 41.297 40.800 0.110 0.000 0.993 36 D HN 0.252 nan 8.370 nan 0.000 0.497 37 S N 0.435 116.239 115.700 0.175 0.000 2.351 37 S HA -0.154 4.316 4.470 0.000 0.000 0.220 37 S C 1.833 176.679 174.600 0.410 0.000 1.035 37 S CA 0.881 59.248 58.200 0.277 0.000 1.031 37 S CB 0.178 63.489 63.200 0.186 0.000 0.928 37 S HN 0.357 nan 8.310 nan 0.000 0.433 38 E N 0.960 121.385 120.200 0.374 0.000 2.033 38 E HA -0.214 4.136 4.350 0.000 0.000 0.199 38 E C 2.253 178.972 176.600 0.199 0.000 1.011 38 E CA 1.184 57.816 56.400 0.386 0.000 0.815 38 E CB -0.206 29.648 29.700 0.255 0.000 0.755 38 E HN 0.334 nan 8.360 nan 0.000 0.451 39 K N -0.203 120.295 120.400 0.165 0.000 2.015 39 K HA -0.201 4.119 4.320 0.000 0.000 0.216 39 K C 1.341 178.012 176.600 0.117 0.000 1.052 39 K CA 1.312 57.672 56.287 0.120 0.000 0.937 39 K CB -0.365 32.213 32.500 0.130 0.000 0.719 39 K HN 0.013 nan 8.250 nan 0.000 0.446 43 G N 0.283 108.960 108.800 -0.205 0.000 3.042 43 G HA2 0.059 4.019 3.960 0.000 0.000 0.212 43 G HA3 0.059 4.019 3.960 0.000 0.000 0.212 43 G C 0.952 175.710 174.900 -0.237 0.000 1.166 43 G CA 0.503 45.500 45.100 -0.172 0.000 0.767 43 G HN 0.189 nan 8.290 nan 0.000 0.546 44 Q N -0.694 118.882 119.800 -0.374 0.000 2.217 44 Q HA 0.433 4.773 4.340 0.000 0.000 0.217 44 Q C -0.195 175.505 176.000 -0.500 0.000 0.844 44 Q CA 0.139 55.652 55.803 -0.483 0.000 0.957 44 Q CB 1.077 29.422 28.738 -0.655 0.000 1.127 44 Q HN 0.139 nan 8.270 nan 0.000 0.503 45 V N -0.226 119.446 119.914 -0.403 0.000 2.971 45 V HA 0.190 4.310 4.120 0.000 0.000 0.309 45 V C 0.750 176.464 176.094 -0.633 0.000 1.130 45 V CA -0.003 62.025 62.300 -0.452 0.000 0.964 45 V CB 2.173 33.729 31.823 -0.446 0.000 1.029 45 V HN 0.374 nan 8.190 nan 0.000 0.427 46 T N 0.717 114.841 114.554 -0.717 0.000 3.160 46 T HA 0.300 4.651 4.350 0.000 0.000 0.257 46 T C 0.437 174.745 174.700 -0.654 0.000 1.147 46 T CA 0.720 62.183 62.100 -1.062 0.000 1.064 46 T CB 0.002 68.418 68.868 -0.753 0.000 0.949 46 T HN 0.964 nan 8.240 nan 0.000 0.526 47 A N 1.398 123.954 122.820 -0.439 0.000 2.337 47 A HA 0.562 4.882 4.320 0.000 0.000 0.329 47 A C -0.433 177.012 177.584 -0.232 0.000 1.146 47 A CA -0.819 51.042 52.037 -0.293 0.000 0.800 47 A CB 0.935 19.801 19.000 -0.222 0.000 1.220 47 A HN 0.319 nan 8.150 nan 0.000 0.472 48 D N 2.368 122.674 120.400 -0.157 0.000 2.383 48 D HA 0.188 4.828 4.640 0.000 0.000 0.245 48 D C 0.593 176.837 176.300 -0.092 0.000 1.263 48 D CA 0.090 54.029 54.000 -0.102 0.000 0.936 48 D CB 0.466 41.232 40.800 -0.056 0.000 1.053 48 D HN 0.056 nan 8.370 nan 0.000 0.507 49 V N 3.165 123.003 119.914 -0.127 0.000 3.380 49 V HA -0.086 4.034 4.120 0.000 0.000 0.268 49 V C 2.055 178.156 176.094 0.012 0.000 1.168 49 V CA 0.966 63.182 62.300 -0.141 0.000 1.156 49 V CB -0.208 31.403 31.823 -0.353 0.000 0.785 49 V HN 0.528 nan 8.190 nan 0.000 0.487 50 S N -0.505 115.204 115.700 0.016 0.000 2.388 50 S HA -0.026 4.444 4.470 0.000 0.000 0.223 50 S C 1.164 175.800 174.600 0.060 0.000 1.034 50 S CA 0.581 58.816 58.200 0.058 0.000 0.963 50 S CB -0.000 63.221 63.200 0.034 0.000 0.827 50 S HN 0.848 nan 8.310 nan 0.000 0.481 54 E N 0.481 120.722 120.200 0.068 0.000 2.338 54 E HA -0.122 4.228 4.350 0.000 0.000 0.197 54 E C 0.294 176.948 176.600 0.089 0.000 1.007 54 E CA 1.646 58.090 56.400 0.074 0.000 0.849 54 E CB 0.012 29.739 29.700 0.045 0.000 0.774 54 E HN 0.666 nan 8.360 nan 0.000 0.506 55 D N -0.752 119.691 120.400 0.073 0.000 2.501 55 D HA 0.022 4.662 4.640 0.000 0.000 0.226 55 D C 0.183 176.529 176.300 0.078 0.000 1.198 55 D CA -0.132 53.907 54.000 0.065 0.000 0.830 55 D CB -0.046 40.769 40.800 0.025 0.000 1.014 55 D HN -0.026 nan 8.370 nan 0.000 0.496 56 Q N -0.116 119.749 119.800 0.107 0.000 2.359 56 Q HA 0.563 4.903 4.340 0.000 0.000 0.275 56 Q C -0.845 175.275 176.000 0.200 0.000 1.082 56 Q CA -1.031 54.820 55.803 0.080 0.000 0.849 56 Q CB 1.871 30.625 28.738 0.026 0.000 1.377 56 Q HN 0.461 nan 8.270 nan 0.000 0.452 57 H N -1.432 117.693 119.070 0.092 0.000 2.996 57 H HA 0.760 5.316 4.556 -0.000 0.000 0.368 57 H C -1.706 173.658 175.328 0.060 0.000 1.185 57 H CA -0.943 55.185 56.048 0.133 0.000 1.160 57 H CB 0.909 30.733 29.762 0.104 0.000 1.820 57 H HN 0.381 nan 8.280 nan 0.000 0.547 58 L N 1.430 122.741 121.223 0.147 0.000 2.409 58 L HA 0.375 4.715 4.340 0.000 0.000 0.255 58 L C -1.128 175.807 176.870 0.107 0.000 1.027 58 L CA -1.128 53.738 54.840 0.043 0.000 0.834 58 L CB 1.628 43.682 42.059 -0.008 0.000 1.426 58 L HN 0.599 nan 8.230 nan 0.000 0.411 59 L N 1.887 123.153 121.223 0.072 0.000 2.475 59 L HA 0.760 5.100 4.340 0.000 0.000 0.253 59 L C 0.263 177.146 176.870 0.022 0.000 1.137 59 L CA -0.411 54.489 54.840 0.100 0.000 1.058 59 L CB -0.438 41.714 42.059 0.155 0.000 1.382 59 L HN 0.741 nan 8.230 nan 0.000 0.416 60 A N 2.569 125.376 122.820 -0.020 0.000 2.425 60 A HA 0.722 5.042 4.320 0.000 0.000 0.242 60 A C 0.391 177.933 177.584 -0.069 0.000 1.077 60 A CA 0.202 52.176 52.037 -0.105 0.000 0.781 60 A CB 0.242 19.134 19.000 -0.180 0.000 1.020 60 A HN 0.827 nan 8.150 nan 0.000 0.494 61 A N 0.471 123.222 122.820 -0.115 0.000 2.282 61 A HA 0.620 4.940 4.320 0.000 0.000 0.319 61 A C -0.363 177.206 177.584 -0.026 0.000 1.121 61 A CA -0.367 51.644 52.037 -0.044 0.000 0.836 61 A CB 0.404 19.370 19.000 -0.057 0.000 1.146 61 A HN 1.174 nan 8.150 nan 0.000 0.494 62 H N 0.306 119.346 119.070 -0.050 0.000 2.727 62 H HA 0.565 5.121 4.556 0.000 0.000 0.330 62 H C -1.132 174.232 175.328 0.060 0.000 0.986 62 H CA -1.215 54.823 56.048 -0.018 0.000 1.251 62 H CB 0.562 30.328 29.762 0.008 0.000 1.493 62 H HN 0.646 nan 8.280 nan 0.000 0.515 63 C N 4.207 123.786 119.300 0.465 0.000 2.505 63 C HA 0.423 4.883 4.460 0.000 0.000 0.358 63 C C 0.125 175.106 174.990 -0.015 0.000 1.226 63 C CA -0.669 58.420 59.018 0.118 0.000 1.900 63 C CB 1.454 29.216 27.740 0.036 0.000 2.306 63 C HN 0.952 nan 8.230 nan 0.000 0.512 64 D N 0.380 120.550 120.400 -0.384 0.000 2.432 64 D HA 0.421 5.061 4.640 0.000 0.000 0.258 64 D C 0.905 177.111 176.300 -0.156 0.000 1.146 64 D CA -0.248 53.550 54.000 -0.337 0.000 1.015 64 D CB 0.602 41.026 40.800 -0.627 0.000 1.107 64 D HN 0.573 nan 8.370 nan 0.000 0.529 65 A N 0.388 123.143 122.820 -0.109 0.000 1.997 65 A HA -0.253 4.067 4.320 0.000 0.000 0.221 65 A C 1.703 179.239 177.584 -0.081 0.000 1.172 65 A CA 1.534 53.521 52.037 -0.083 0.000 0.645 65 A CB -0.726 18.237 19.000 -0.061 0.000 0.813 65 A HN 0.612 nan 8.150 nan 0.000 0.454 66 K N -1.313 119.028 120.400 -0.099 0.000 2.458 66 K HA 0.252 4.572 4.320 0.000 0.000 0.194 66 K C 0.896 177.456 176.600 -0.067 0.000 1.024 66 K CA 0.427 56.667 56.287 -0.079 0.000 1.108 66 K CB -0.144 32.306 32.500 -0.083 0.000 0.846 66 K HN 0.701 nan 8.250 nan 0.000 0.518 67 G N 1.906 110.666 108.800 -0.066 0.000 2.160 67 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 67 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 67 G C -0.002 174.868 174.900 -0.049 0.000 1.022 67 G CA 0.111 45.198 45.100 -0.022 0.000 0.741 67 G HN 0.074 nan 8.290 nan 0.000 0.508 71 S N 0.931 116.742 115.700 0.186 0.000 2.735 71 S HA 0.219 4.689 4.470 0.000 0.000 0.279 71 S C -1.276 173.413 174.600 0.148 0.000 0.989 71 S CA -0.967 57.328 58.200 0.158 0.000 0.883 71 S CB 0.747 64.031 63.200 0.140 0.000 1.117 71 S HN 0.175 nan 8.310 nan 0.000 0.458 72 N N 0.778 119.572 118.700 0.156 0.000 2.485 72 N HA 0.877 5.617 4.740 0.000 0.000 0.280 72 N C -0.578 175.047 175.510 0.193 0.000 1.205 72 N CA -0.848 52.289 53.050 0.146 0.000 0.959 72 N CB 0.677 39.246 38.487 0.137 0.000 1.206 72 N HN 1.303 nan 8.380 nan 0.000 0.545 73 L N -4.274 117.056 121.223 0.180 0.000 2.556 73 L HA 0.583 4.923 4.340 0.000 0.000 0.257 73 L C -0.830 176.186 176.870 0.243 0.000 0.955 73 L CA -1.107 53.888 54.840 0.257 0.000 0.850 73 L CB 1.965 44.152 42.059 0.212 0.000 1.398 73 L HN 0.285 nan 8.230 nan 0.000 0.412 74 R N 2.139 122.839 120.500 0.332 0.000 2.196 74 R HA 0.571 4.911 4.340 0.000 0.000 0.340 74 R C -1.037 175.513 176.300 0.416 0.000 1.043 74 R CA -0.509 55.795 56.100 0.340 0.000 0.883 74 R CB 1.212 31.723 30.300 0.351 0.000 1.078 74 R HN 0.627 nan 8.270 nan 0.000 0.462 75 L N 5.074 126.491 121.223 0.323 0.000 2.343 75 L HA 0.550 4.890 4.340 0.000 0.000 0.275 75 L C -0.702 176.447 176.870 0.464 0.000 1.056 75 L CA -0.609 54.404 54.840 0.289 0.000 0.804 75 L CB 0.756 42.851 42.059 0.059 0.000 1.203 75 L HN 0.466 nan 8.230 nan 0.000 0.440 76 F N 0.058 120.205 119.950 0.328 0.000 2.654 76 F HA 0.574 5.101 4.527 -0.000 0.000 0.308 76 F C -0.626 175.397 175.800 0.372 0.000 1.108 76 F CA -1.418 56.768 58.000 0.310 0.000 0.957 76 F CB 0.870 40.007 39.000 0.230 0.000 1.309 76 F HN 0.231 nan 8.300 nan 0.000 0.446 77 R N 1.208 121.944 120.500 0.393 0.000 2.623 77 R HA 0.325 4.665 4.340 0.000 0.000 0.271 77 R C -1.308 175.038 176.300 0.077 0.000 1.043 77 R CA 0.202 56.358 56.100 0.092 0.000 1.083 77 R CB 0.360 30.673 30.300 0.022 0.000 0.974 77 R HN 0.798 nan 8.270 nan 0.000 0.436 78 D N 0.633 120.982 120.400 -0.086 0.000 2.861 78 D HA 0.306 4.946 4.640 0.000 0.000 0.216 78 D C 0.362 176.616 176.300 -0.075 0.000 1.323 78 D CA 0.780 54.765 54.000 -0.025 0.000 0.917 78 D CB 1.189 41.951 40.800 -0.064 0.000 1.582 78 D HN 0.617 nan 8.370 nan 0.000 0.576 79 G N 4.324 113.100 108.800 -0.040 0.000 2.583 79 G HA2 -0.294 3.666 3.960 0.000 0.000 0.292 79 G HA3 -0.294 3.666 3.960 0.000 0.000 0.292 79 G C 0.599 175.444 174.900 -0.092 0.000 1.203 79 G CA 0.644 45.713 45.100 -0.051 0.000 0.987 79 G HN 0.747 nan 8.290 nan 0.000 0.554 80 D N 1.739 122.083 120.400 -0.094 0.000 2.340 80 D HA 0.440 5.080 4.640 0.000 0.000 0.217 80 D C 1.083 177.270 176.300 -0.188 0.000 1.081 80 D CA 1.570 55.503 54.000 -0.111 0.000 0.842 80 D CB 0.016 40.780 40.800 -0.060 0.000 0.934 80 D HN 1.071 nan 8.370 nan 0.000 0.511 81 G N -0.849 107.793 108.800 -0.265 0.000 3.265 81 G HA2 0.545 4.505 3.960 0.000 0.000 0.171 81 G HA3 0.545 4.505 3.960 0.000 0.000 0.171 81 G C -1.275 173.186 174.900 -0.732 0.000 1.110 81 G CA -0.729 44.136 45.100 -0.392 0.000 0.855 81 G HN 0.080 nan 8.290 nan 0.000 0.658 82 F N 0.003 119.999 119.950 0.077 0.000 2.599 82 F HA 0.792 5.320 4.527 0.000 0.000 0.311 82 F C 0.343 176.151 175.800 0.013 0.000 1.076 82 F CA -0.747 57.282 58.000 0.048 0.000 0.937 82 F CB 2.449 41.523 39.000 0.125 0.000 1.282 82 F HN 0.627 nan 8.300 nan 0.000 0.460 83 A N 1.146 123.909 122.820 -0.096 0.000 2.384 83 A HA 0.922 5.242 4.320 0.000 0.000 0.312 83 A C -2.041 175.418 177.584 -0.209 0.000 1.113 83 A CA -0.687 51.153 52.037 -0.330 0.000 0.779 83 A CB 1.142 19.787 19.000 -0.592 0.000 1.307 83 A HN 0.926 nan 8.150 nan 0.000 0.436 84 W N -0.102 121.084 121.300 -0.189 0.000 3.167 84 W HA 0.753 5.413 4.660 -0.000 0.000 0.324 84 W C -1.975 174.608 176.519 0.106 0.000 1.230 84 W CA -0.857 56.476 57.345 -0.020 0.000 1.184 84 W CB 0.655 30.131 29.460 0.027 0.000 1.414 84 W HN 0.485 nan 8.180 nan 0.000 0.551 85 I N 3.152 123.952 120.570 0.383 0.000 2.433 85 I HA 0.477 4.647 4.170 0.000 0.000 0.292 85 I C -0.021 176.351 176.117 0.425 0.000 1.001 85 I CA -0.675 60.810 61.300 0.308 0.000 1.119 85 I CB 1.754 39.902 38.000 0.245 0.000 1.289 85 I HN 0.678 nan 8.210 nan 0.000 0.438 86 E N 5.496 125.956 120.200 0.435 0.000 2.449 86 E HA 0.493 4.843 4.350 0.000 0.000 0.278 86 E C -1.196 175.600 176.600 0.326 0.000 1.059 86 E CA -1.194 55.473 56.400 0.445 0.000 0.854 86 E CB 1.204 31.128 29.700 0.373 0.000 1.465 86 E HN 0.309 nan 8.360 nan 0.000 0.462 87 R N 0.688 121.248 120.500 0.101 0.000 2.543 87 R HA 0.153 4.493 4.340 0.000 0.000 0.277 87 R C 1.084 177.334 176.300 -0.082 0.000 1.074 87 R CA -0.030 55.951 56.100 -0.197 0.000 1.076 87 R CB 0.700 30.851 30.300 -0.247 0.000 0.993 87 R HN 0.612 nan 8.270 nan 0.000 0.459 88 R N 1.294 121.717 120.500 -0.128 0.000 2.105 88 R HA -0.149 4.191 4.340 0.000 0.000 0.239 88 R C 1.973 178.247 176.300 -0.043 0.000 1.135 88 R CA 2.116 58.184 56.100 -0.054 0.000 0.967 88 R CB -0.151 30.112 30.300 -0.062 0.000 0.861 88 R HN 0.726 nan 8.270 nan 0.000 0.442 89 S N -1.449 114.212 115.700 -0.065 0.000 2.584 89 S HA -0.045 4.425 4.470 0.000 0.000 0.240 89 S C 1.300 175.891 174.600 -0.016 0.000 0.975 89 S CA 1.008 59.184 58.200 -0.041 0.000 0.949 89 S CB 0.438 63.609 63.200 -0.049 0.000 0.761 89 S HN 0.177 nan 8.310 nan 0.000 0.536 90 V N -0.362 119.549 119.914 -0.004 0.000 3.309 90 V HA 0.293 4.413 4.120 0.000 0.000 0.268 90 V C 2.206 178.310 176.094 0.017 0.000 1.631 90 V CA -0.217 62.091 62.300 0.013 0.000 1.018 90 V CB 0.053 31.902 31.823 0.043 0.000 0.841 90 V HN 0.320 nan 8.190 nan 0.000 0.418 91 R N 0.660 121.178 120.500 0.030 0.000 2.096 91 R HA -0.231 4.109 4.340 0.000 0.000 0.240 91 R C 2.081 178.391 176.300 0.016 0.000 1.139 91 R CA 2.414 58.543 56.100 0.048 0.000 0.952 91 R CB -0.047 30.267 30.300 0.023 0.000 0.854 91 R HN 0.614 nan 8.270 nan 0.000 0.436 92 E N -0.575 119.617 120.200 -0.014 0.000 2.007 92 E HA -0.142 4.208 4.350 0.000 0.000 0.194 92 E C -0.854 175.705 176.600 -0.068 0.000 0.999 92 E CA 1.290 57.670 56.400 -0.033 0.000 0.811 92 E CB -0.701 28.978 29.700 -0.035 0.000 0.762 92 E HN 0.245 nan 8.360 nan 0.000 0.450 93 P HA -0.260 nan 4.420 nan 0.000 0.214 93 P C 1.413 178.544 177.300 -0.282 0.000 1.172 93 P CA 1.668 64.654 63.100 -0.189 0.000 0.925 93 P CB -0.312 31.278 31.700 -0.183 0.000 0.793 94 Q N -0.335 119.313 119.800 -0.253 0.000 2.012 94 Q HA -0.219 4.121 4.340 0.000 0.000 0.211 94 Q C 2.198 178.135 176.000 -0.104 0.000 1.009 94 Q CA 2.002 57.644 55.803 -0.268 0.000 0.866 94 Q CB -0.919 27.780 28.738 -0.065 0.000 0.945 94 Q HN 0.179 nan 8.270 nan 0.000 0.414 95 L N 0.145 121.387 121.223 0.031 0.000 2.189 95 L HA -0.215 4.125 4.340 0.000 0.000 0.214 95 L C 2.479 179.363 176.870 0.023 0.000 1.097 95 L CA 1.471 56.371 54.840 0.100 0.000 0.764 95 L CB -0.529 41.579 42.059 0.082 0.000 0.900 95 L HN 0.389 nan 8.230 nan 0.000 0.436 96 T N -1.225 113.290 114.554 -0.065 0.000 2.809 96 T HA -0.108 4.242 4.350 0.000 0.000 0.260 96 T C 1.794 176.442 174.700 -0.087 0.000 1.039 96 T CA 0.839 62.890 62.100 -0.082 0.000 1.141 96 T CB 0.088 68.889 68.868 -0.112 0.000 0.869 96 T HN 0.240 nan 8.240 nan 0.000 0.437 97 E N 1.114 121.214 120.200 -0.167 0.000 2.106 97 E HA -0.012 4.338 4.350 0.000 0.000 0.192 97 E C 2.273 178.979 176.600 0.176 0.000 0.984 97 E CA 0.468 56.828 56.400 -0.067 0.000 0.806 97 E CB -0.387 29.076 29.700 -0.394 0.000 0.750 97 E HN 0.331 nan 8.360 nan 0.000 0.458 98 L N 0.708 122.038 121.223 0.178 0.000 2.083 98 L HA -0.165 4.175 4.340 0.000 0.000 0.209 98 L C 2.272 179.312 176.870 0.284 0.000 1.083 98 L CA 1.451 56.483 54.840 0.320 0.000 0.752 98 L CB -0.390 41.856 42.059 0.312 0.000 0.899 98 L HN 0.110 nan 8.230 nan 0.000 0.433 99 K N -0.445 120.030 120.400 0.125 0.000 2.296 99 K HA -0.142 4.178 4.320 0.000 0.000 0.200 99 K C 2.040 178.608 176.600 -0.053 0.000 1.048 99 K CA 0.393 56.694 56.287 0.023 0.000 0.966 99 K CB 0.238 32.730 32.500 -0.012 0.000 0.754 99 K HN 0.125 nan 8.250 nan 0.000 0.466 100 K N -0.192 120.154 120.400 -0.089 0.000 2.063 100 K HA -0.172 4.148 4.320 0.000 0.000 0.208 100 K C 1.017 177.347 176.600 -0.450 0.000 1.048 100 K CA 1.596 57.681 56.287 -0.337 0.000 0.928 100 K CB 0.003 32.185 32.500 -0.531 0.000 0.713 100 K HN 0.183 nan 8.250 nan 0.000 0.442 101 Y N -1.045 119.318 120.300 0.105 0.000 2.457 101 Y HA 0.225 4.775 4.550 -0.000 0.000 0.263 101 Y C 1.425 177.423 175.900 0.163 0.000 1.164 101 Y CA 0.073 58.266 58.100 0.155 0.000 1.274 101 Y CB 0.427 39.030 38.460 0.239 0.000 1.097 101 Y HN 0.050 nan 8.280 nan 0.000 0.523 102 A N -0.585 122.257 122.820 0.036 0.000 2.259 102 A HA 0.091 4.411 4.320 0.000 0.000 0.208 102 A C 2.017 179.440 177.584 -0.268 0.000 1.201 102 A CA 0.409 52.227 52.037 -0.365 0.000 0.824 102 A CB -0.772 17.881 19.000 -0.578 0.000 0.838 102 A HN 0.274 nan 8.150 nan 0.000 0.485 103 V N -1.217 118.524 119.914 -0.288 0.000 2.380 103 V HA -0.245 3.875 4.120 0.000 0.000 0.251 103 V C 1.635 177.427 176.094 -0.504 0.000 1.063 103 V CA 1.978 63.979 62.300 -0.499 0.000 1.055 103 V CB -0.783 30.544 31.823 -0.826 0.000 0.657 103 V HN 0.680 nan 8.190 nan 0.000 0.455 104 F N -0.440 119.526 119.950 0.027 0.000 2.664 104 F HA 0.289 4.816 4.527 -0.000 0.000 0.303 104 F C 0.991 176.808 175.800 0.029 0.000 1.092 104 F CA -0.370 57.652 58.000 0.036 0.000 1.305 104 F CB -0.177 38.861 39.000 0.064 0.000 1.054 104 F HN -0.011 nan 8.300 nan 0.000 0.565 105 S N -0.001 115.748 115.700 0.081 0.000 2.509 105 S HA 0.373 4.843 4.470 0.000 0.000 0.297 105 S C -0.118 174.466 174.600 -0.027 0.000 1.118 105 S CA -1.076 57.147 58.200 0.039 0.000 1.074 105 S CB 1.564 64.757 63.200 -0.011 0.000 1.038 105 S HN 0.063 nan 8.310 nan 0.000 0.498 106 K N 1.973 122.380 120.400 0.012 0.000 2.171 106 K HA 0.439 4.759 4.320 0.000 0.000 0.274 106 K C -1.189 175.404 176.600 -0.013 0.000 1.110 106 K CA -0.095 56.192 56.287 0.000 0.000 0.952 106 K CB 0.121 32.635 32.500 0.023 0.000 1.309 106 K HN 0.291 nan 8.250 nan 0.000 0.414 107 V N 1.853 121.736 119.914 -0.051 0.000 2.924 107 V HA 0.187 4.307 4.120 0.000 0.000 0.300 107 V C -1.049 175.007 176.094 -0.063 0.000 1.227 107 V CA -0.712 61.550 62.300 -0.063 0.000 0.954 107 V CB 2.750 34.465 31.823 -0.179 0.000 1.055 107 V HN 0.603 nan 8.190 nan 0.000 0.429 108 T N 6.330 120.873 114.554 -0.018 0.000 2.812 108 T HA 0.687 5.037 4.350 0.000 0.000 0.282 108 T C -0.638 174.075 174.700 0.021 0.000 0.990 108 T CA -0.225 61.866 62.100 -0.014 0.000 0.960 108 T CB 1.200 70.060 68.868 -0.014 0.000 0.948 108 T HN 0.407 nan 8.240 nan 0.000 0.438 109 I N 2.864 123.446 120.570 0.020 0.000 2.439 109 I HA 0.708 4.878 4.170 0.000 0.000 0.285 109 I C -0.241 175.889 176.117 0.022 0.000 1.021 109 I CA -0.740 60.603 61.300 0.072 0.000 1.091 109 I CB 1.381 39.454 38.000 0.122 0.000 1.242 109 I HN 0.745 nan 8.210 nan 0.000 0.439 110 A N 8.491 131.295 122.820 -0.026 0.000 2.572 110 A HA 0.902 5.222 4.320 0.000 0.000 0.295 110 A C -2.909 174.596 177.584 -0.132 0.000 1.072 110 A CA -1.385 50.614 52.037 -0.063 0.000 0.691 110 A CB 2.049 21.014 19.000 -0.058 0.000 1.291 110 A HN 0.356 nan 8.150 nan 0.000 0.404 111 P HA 0.378 nan 4.420 nan 0.000 0.274 111 P C -1.292 175.934 177.300 -0.123 0.000 1.246 111 P CA 0.136 63.158 63.100 -0.131 0.000 0.795 111 P CB 0.946 32.599 31.700 -0.078 0.000 1.006 112 D N 0.268 120.592 120.400 -0.125 0.000 2.479 112 D HA 0.161 4.801 4.640 0.000 0.000 0.246 112 D C -0.617 175.641 176.300 -0.069 0.000 1.336 112 D CA -0.161 53.782 54.000 -0.096 0.000 0.967 112 D CB 0.545 41.277 40.800 -0.114 0.000 1.275 112 D HN 0.049 nan 8.370 nan 0.000 0.577 113 D N 2.158 122.530 120.400 -0.047 0.000 2.398 113 D HA 0.021 4.661 4.640 0.000 0.000 0.210 113 D C 1.308 177.596 176.300 -0.021 0.000 1.094 113 D CA -0.002 53.979 54.000 -0.031 0.000 0.839 113 D CB 0.736 41.523 40.800 -0.022 0.000 0.963 113 D HN 0.555 nan 8.370 nan 0.000 0.506 114 E N 0.515 120.700 120.200 -0.025 0.000 2.152 114 E HA -0.019 4.331 4.350 0.000 0.000 0.192 114 E C 0.611 177.200 176.600 -0.019 0.000 0.983 114 E CA 0.486 56.876 56.400 -0.016 0.000 0.818 114 E CB 0.467 30.156 29.700 -0.019 0.000 0.758 114 E HN 0.083 nan 8.360 nan 0.000 0.467 115 R N 0.098 120.579 120.500 -0.032 0.000 2.531 115 R HA 0.234 4.574 4.340 0.000 0.000 0.273 115 R C -0.843 175.421 176.300 -0.060 0.000 1.070 115 R CA -0.368 55.707 56.100 -0.041 0.000 1.112 115 R CB 1.470 31.749 30.300 -0.035 0.000 1.049 115 R HN -0.122 nan 8.270 nan 0.000 0.508 116 V N 4.541 124.395 119.914 -0.100 0.000 2.483 116 V HA 0.324 4.444 4.120 0.000 0.000 0.295 116 V C -0.184 175.797 176.094 -0.187 0.000 1.035 116 V CA -0.759 61.442 62.300 -0.164 0.000 0.896 116 V CB 1.567 33.206 31.823 -0.308 0.000 0.986 116 V HN 0.537 nan 8.190 nan 0.000 0.447 117 L N 6.099 127.211 121.223 -0.185 0.000 2.265 117 L HA 0.575 4.915 4.340 0.000 0.000 0.289 117 L C -0.564 176.128 176.870 -0.297 0.000 1.033 117 L CA -0.121 54.585 54.840 -0.223 0.000 0.814 117 L CB 0.973 42.926 42.059 -0.177 0.000 1.203 117 L HN 0.430 nan 8.230 nan 0.000 0.423 118 L N 2.253 123.280 121.223 -0.327 0.000 2.319 118 L HA 0.831 5.171 4.340 0.000 0.000 0.267 118 L C 0.347 176.964 176.870 -0.422 0.000 1.011 118 L CA -0.719 53.932 54.840 -0.315 0.000 0.818 118 L CB 2.089 44.016 42.059 -0.219 0.000 1.316 118 L HN 0.577 nan 8.230 nan 0.000 0.432 119 G N 0.345 108.934 108.800 -0.353 0.000 2.566 119 G HA2 0.627 4.587 3.960 0.000 0.000 0.311 119 G HA3 0.627 4.587 3.960 0.000 0.000 0.311 119 G C -1.425 173.470 174.900 -0.009 0.000 1.322 119 G CA -0.352 44.516 45.100 -0.388 0.000 0.969 119 G HN 0.254 nan 8.290 nan 0.000 0.490 120 V N 1.078 121.052 119.914 0.101 0.000 2.409 120 V HA 0.820 4.940 4.120 0.000 0.000 0.291 120 V C 0.361 176.599 176.094 0.241 0.000 1.020 120 V CA -0.355 62.052 62.300 0.178 0.000 0.848 120 V CB 0.702 32.621 31.823 0.159 0.000 0.990 120 V HN 1.193 nan 8.190 nan 0.000 0.430 121 A N 3.334 126.262 122.820 0.179 0.000 2.504 121 A HA 1.074 5.394 4.320 0.000 0.000 0.285 121 A C 0.339 177.979 177.584 0.094 0.000 1.261 121 A CA -0.159 51.937 52.037 0.098 0.000 0.741 121 A CB 1.303 20.318 19.000 0.026 0.000 1.327 121 A HN 2.241 nan 8.150 nan 0.000 0.441 122 G N -1.518 107.318 108.800 0.060 0.000 2.632 122 G HA2 0.052 4.012 3.960 0.000 0.000 0.224 122 G HA3 0.052 4.012 3.960 0.000 0.000 0.224 122 G C 0.551 175.538 174.900 0.145 0.000 1.341 122 G CA 0.568 45.729 45.100 0.103 0.000 0.880 122 G HN 1.907 nan 8.290 nan 0.000 0.566 123 F N 1.125 121.099 119.950 0.040 0.000 2.025 123 F HA -0.107 4.420 4.527 0.000 0.000 0.297 123 F C 2.242 178.076 175.800 0.056 0.000 1.171 123 F CA 3.043 61.068 58.000 0.041 0.000 1.204 123 F CB -0.262 38.758 39.000 0.033 0.000 0.948 123 F HN 0.484 nan 8.300 nan 0.000 0.512 124 Q N -0.512 119.132 119.800 -0.259 0.000 2.647 124 Q HA 0.421 4.761 4.340 0.000 0.000 0.400 124 Q C 1.082 177.021 176.000 -0.101 0.000 0.959 124 Q CA 0.026 55.586 55.803 -0.404 0.000 1.079 124 Q CB 0.703 29.102 28.738 -0.566 0.000 1.351 124 Q HN 0.501 nan 8.270 nan 0.000 0.411 125 A N 0.943 123.770 122.820 0.012 0.000 1.873 125 A HA -0.286 4.034 4.320 0.000 0.000 0.218 125 A C 1.946 179.585 177.584 0.091 0.000 1.193 125 A CA 1.953 54.061 52.037 0.118 0.000 0.629 125 A CB -0.308 18.851 19.000 0.264 0.000 0.826 125 A HN 0.572 nan 8.150 nan 0.000 0.447 126 R N -0.366 120.253 120.500 0.199 0.000 2.113 126 R HA -0.191 4.149 4.340 0.000 0.000 0.244 126 R C 2.196 178.492 176.300 -0.006 0.000 1.142 126 R CA 2.044 58.232 56.100 0.145 0.000 0.953 126 R CB -0.499 29.962 30.300 0.268 0.000 0.860 126 R HN 0.449 nan 8.270 nan 0.000 0.438 127 A N 0.222 123.034 122.820 -0.013 0.000 1.968 127 A HA 0.037 4.357 4.320 0.000 0.000 0.217 127 A C 2.336 179.904 177.584 -0.027 0.000 1.169 127 A CA 1.324 53.346 52.037 -0.026 0.000 0.638 127 A CB -0.643 18.331 19.000 -0.043 0.000 0.812 127 A HN 0.577 nan 8.150 nan 0.000 0.446 128 A N 0.048 122.852 122.820 -0.027 0.000 1.858 128 A HA -0.057 4.263 4.320 0.000 0.000 0.216 128 A C 2.137 179.707 177.584 -0.024 0.000 1.190 128 A CA 1.509 53.537 52.037 -0.016 0.000 0.617 128 A CB -0.634 18.367 19.000 0.002 0.000 0.827 128 A HN 0.455 nan 8.150 nan 0.000 0.443 129 L N -0.801 120.389 121.223 -0.055 0.000 2.141 129 L HA -0.165 4.175 4.340 0.000 0.000 0.209 129 L C 3.047 179.943 176.870 0.043 0.000 1.094 129 L CA 0.858 55.690 54.840 -0.014 0.000 0.763 129 L CB -0.621 41.316 42.059 -0.203 0.000 0.908 129 L HN 0.461 nan 8.230 nan 0.000 0.437 130 A N 0.495 123.303 122.820 -0.020 0.000 2.032 130 A HA -0.215 4.106 4.320 0.000 0.000 0.221 130 A C 1.846 179.435 177.584 0.009 0.000 1.165 130 A CA 1.758 53.799 52.037 0.007 0.000 0.645 130 A CB -0.557 18.439 19.000 -0.006 0.000 0.807 130 A HN 0.528 nan 8.150 nan 0.000 0.453 131 N N -0.568 118.124 118.700 -0.013 0.000 2.521 131 N HA 0.062 4.802 4.740 0.000 0.000 0.188 131 N C 0.967 176.429 175.510 -0.079 0.000 1.146 131 N CA 0.743 53.772 53.050 -0.035 0.000 0.893 131 N CB 0.123 38.590 38.487 -0.034 0.000 0.975 131 N HN 0.523 nan 8.380 nan 0.000 0.451 132 L N -1.318 119.838 121.223 -0.111 0.000 2.817 132 L HA 0.340 4.680 4.340 0.000 0.000 0.248 132 L C -0.551 175.969 176.870 -0.583 0.000 1.133 132 L CA 0.136 54.776 54.840 -0.333 0.000 0.935 132 L CB 0.360 42.184 42.059 -0.393 0.000 1.266 132 L HN -0.136 nan 8.230 nan 0.000 0.535 133 F N -2.054 117.853 119.950 -0.072 0.000 2.588 133 F HA 0.308 4.835 4.527 -0.000 0.000 0.310 133 F C 1.183 176.952 175.800 -0.053 0.000 1.082 133 F CA -0.457 57.503 58.000 -0.066 0.000 0.929 133 F CB 1.944 40.891 39.000 -0.089 0.000 1.254 133 F HN -0.421 nan 8.300 nan 0.000 0.455 134 S N -0.272 115.520 115.700 0.154 0.000 2.436 134 S HA 0.017 4.487 4.470 0.000 0.000 0.228 134 S C 0.131 174.770 174.600 0.064 0.000 1.014 134 S CA 0.718 58.963 58.200 0.076 0.000 0.950 134 S CB -0.057 63.174 63.200 0.052 0.000 0.784 134 S HN 0.593 nan 8.310 nan 0.000 0.504 135 E N -0.035 120.212 120.200 0.078 0.000 2.356 135 E HA 0.530 4.880 4.350 0.000 0.000 0.275 135 E C -1.823 174.767 176.600 -0.017 0.000 0.904 135 E CA -0.436 55.980 56.400 0.026 0.000 0.757 135 E CB 1.522 31.230 29.700 0.014 0.000 1.232 135 E HN 0.097 nan 8.360 nan 0.000 0.442 136 L N 3.612 124.822 121.223 -0.022 0.000 2.401 136 L HA 0.539 4.879 4.340 0.000 0.000 0.266 136 L C -2.285 174.619 176.870 0.056 0.000 0.991 136 L CA -2.124 52.696 54.840 -0.034 0.000 0.818 136 L CB 2.095 44.133 42.059 -0.036 0.000 1.321 136 L HN 0.417 nan 8.230 nan 0.000 0.413 137 P HA 0.134 nan 4.420 nan 0.000 0.270 137 P C -0.871 176.445 177.300 0.026 0.000 1.223 137 P CA -0.133 63.040 63.100 0.122 0.000 0.785 137 P CB 1.142 33.000 31.700 0.263 0.000 0.923 138 S N -0.165 115.343 115.700 -0.320 0.000 2.794 138 S HA 0.365 4.835 4.470 0.000 0.000 0.299 138 S C 1.038 174.816 174.600 -1.370 0.000 1.179 138 S CA -0.781 56.910 58.200 -0.848 0.000 0.838 138 S CB 1.497 64.434 63.200 -0.438 0.000 1.206 138 S HN 0.401 nan 8.310 nan 0.000 0.523 139 K N 1.089 120.490 120.400 -1.665 0.000 2.103 139 K HA -0.148 4.172 4.320 0.000 0.000 0.207 139 K C 1.730 177.969 176.600 -0.602 0.000 1.048 139 K CA 2.064 57.529 56.287 -1.370 0.000 0.930 139 K CB -0.215 31.791 32.500 -0.823 0.000 0.716 139 K HN 0.684 nan 8.250 nan 0.000 0.444 140 E N 0.498 120.440 120.200 -0.430 0.000 2.318 140 E HA -0.109 4.241 4.350 0.000 0.000 0.193 140 E C 0.186 176.675 176.600 -0.186 0.000 0.998 140 E CA 0.723 56.980 56.400 -0.239 0.000 0.859 140 E CB 0.139 29.737 29.700 -0.171 0.000 0.812 140 E HN 0.150 nan 8.360 nan 0.000 0.492 141 K N 1.419 121.690 120.400 -0.214 0.000 2.687 141 K HA 0.157 4.477 4.320 0.000 0.000 0.197 141 K C 0.407 176.950 176.600 -0.096 0.000 1.049 141 K CA -0.131 56.083 56.287 -0.121 0.000 1.030 141 K CB 0.750 33.198 32.500 -0.087 0.000 1.261 141 K HN -0.148 nan 8.250 nan 0.000 0.565 142 Q N 0.536 120.306 119.800 -0.049 0.000 2.435 142 Q HA 0.042 4.382 4.340 0.000 0.000 0.207 142 Q C -0.019 176.124 176.000 0.238 0.000 0.956 142 Q CA 0.437 56.305 55.803 0.108 0.000 0.917 142 Q CB 0.570 29.361 28.738 0.089 0.000 0.997 142 Q HN 0.205 nan 8.270 nan 0.000 0.497 143 V N 0.853 120.845 119.914 0.131 0.000 2.577 143 V HA 0.389 4.509 4.120 0.000 0.000 0.303 143 V C -0.600 175.509 176.094 0.025 0.000 1.042 143 V CA -0.736 61.610 62.300 0.077 0.000 0.872 143 V CB 2.256 34.127 31.823 0.080 0.000 0.998 143 V HN -0.189 nan 8.190 nan 0.000 0.423 144 V N 4.707 124.611 119.914 -0.017 0.000 2.789 144 V HA 0.572 4.692 4.120 0.000 0.000 0.311 144 V C -0.491 175.571 176.094 -0.054 0.000 1.073 144 V CA -0.896 61.387 62.300 -0.029 0.000 0.921 144 V CB 2.508 34.308 31.823 -0.038 0.000 1.009 144 V HN 0.850 nan 8.190 nan 0.000 0.426 145 K N 2.797 123.184 120.400 -0.021 0.000 2.324 145 K HA 0.713 5.033 4.320 0.000 0.000 0.253 145 K C -0.949 175.659 176.600 0.014 0.000 0.932 145 K CA -0.659 55.623 56.287 -0.008 0.000 0.799 145 K CB 2.457 34.968 32.500 0.020 0.000 1.154 145 K HN 0.703 nan 8.250 nan 0.000 0.425 146 E N 1.695 121.919 120.200 0.039 0.000 2.649 146 E HA 0.252 4.602 4.350 0.000 0.000 0.310 146 E C -0.144 176.517 176.600 0.102 0.000 1.036 146 E CA -0.017 56.436 56.400 0.090 0.000 0.772 146 E CB 0.647 30.451 29.700 0.173 0.000 1.513 146 E HN 0.831 nan 8.360 nan 0.000 0.384 147 G N 2.602 111.439 108.800 0.062 0.000 2.523 147 G HA2 -0.378 3.582 3.960 0.000 0.000 0.271 147 G HA3 -0.378 3.582 3.960 0.000 0.000 0.271 147 G C 0.775 175.701 174.900 0.043 0.000 1.146 147 G CA 0.108 45.237 45.100 0.048 0.000 0.961 147 G HN 0.898 nan 8.290 nan 0.000 0.549 148 A N -0.120 122.725 122.820 0.042 0.000 2.307 148 A HA 0.592 4.912 4.320 0.000 0.000 0.218 148 A C 1.010 178.615 177.584 0.034 0.000 1.228 148 A CA 1.880 53.935 52.037 0.030 0.000 0.857 148 A CB -0.153 18.857 19.000 0.017 0.000 0.897 148 A HN 1.223 nan 8.150 nan 0.000 0.495 149 T N 0.534 115.122 114.554 0.056 0.000 2.823 149 T HA 0.514 4.864 4.350 0.000 0.000 0.279 149 T C -0.466 174.226 174.700 -0.013 0.000 0.998 149 T CA -0.125 62.001 62.100 0.042 0.000 0.994 149 T CB 1.608 70.570 68.868 0.157 0.000 0.960 149 T HN 0.068 nan 8.240 nan 0.000 0.448 150 T N 3.539 118.055 114.554 -0.063 0.000 2.792 150 T HA 0.587 4.937 4.350 0.000 0.000 0.280 150 T C -0.569 174.005 174.700 -0.210 0.000 0.990 150 T CA -0.545 61.483 62.100 -0.121 0.000 0.960 150 T CB 0.571 69.377 68.868 -0.103 0.000 0.939 150 T HN 0.292 nan 8.240 nan 0.000 0.439 151 L N 3.993 125.083 121.223 -0.223 0.000 2.313 151 L HA 0.595 4.935 4.340 0.000 0.000 0.283 151 L C -0.616 176.182 176.870 -0.119 0.000 1.013 151 L CA -0.716 54.006 54.840 -0.198 0.000 0.816 151 L CB 1.224 43.125 42.059 -0.263 0.000 1.236 151 L HN 0.388 nan 8.230 nan 0.000 0.419 152 L N 2.022 123.188 121.223 -0.096 0.000 2.313 152 L HA 0.389 4.729 4.340 0.000 0.000 0.283 152 L C -0.951 176.060 176.870 0.234 0.000 1.013 152 L CA -0.477 54.312 54.840 -0.085 0.000 0.816 152 L CB 1.360 43.159 42.059 -0.433 0.000 1.236 152 L HN 0.635 nan 8.230 nan 0.000 0.419 153 W N 4.511 125.884 121.300 0.122 0.000 2.316 153 W HA 0.516 5.176 4.660 0.000 0.000 0.311 153 W C -1.233 175.384 176.519 0.164 0.000 1.217 153 W CA -0.102 57.271 57.345 0.047 0.000 1.199 153 W CB 0.658 30.113 29.460 -0.009 0.000 1.202 153 W HN 0.170 nan 8.180 nan 0.000 0.528 154 F N 3.865 123.234 119.950 -0.968 0.000 2.538 154 F HA 0.222 4.749 4.527 -0.000 0.000 0.325 154 F C 1.286 176.009 175.800 -1.796 0.000 1.066 154 F CA -1.177 56.196 58.000 -1.045 0.000 0.946 154 F CB 2.067 40.651 39.000 -0.693 0.000 1.199 154 F HN 0.591 nan 8.300 nan 0.000 0.473 155 E N 0.133 119.531 120.200 -1.336 0.000 2.434 155 E HA 0.081 4.431 4.350 0.000 0.000 0.207 155 E C -0.486 175.645 176.600 -0.782 0.000 0.929 155 E CA 0.225 55.880 56.400 -1.242 0.000 1.001 155 E CB 0.289 29.388 29.700 -1.001 0.000 1.016 155 E HN 0.540 nan 8.360 nan 0.000 0.502 156 H N 0.003 118.890 119.070 -0.306 0.000 2.621 156 H HA 0.255 4.811 4.556 0.000 0.000 0.360 156 H C -2.058 173.125 175.328 -0.242 0.000 1.163 156 H CA -2.666 53.277 56.048 -0.175 0.000 1.194 156 H CB 1.269 31.031 29.762 -0.001 0.000 1.649 156 H HN -0.026 nan 8.280 nan 0.000 0.532 157 P HA 0.061 nan 4.420 nan 0.000 0.239 157 P C 0.508 177.807 177.300 -0.001 0.000 1.184 157 P CA 1.170 64.295 63.100 0.043 0.000 0.760 157 P CB 0.567 32.267 31.700 0.000 0.000 0.884 158 A N -1.538 121.215 122.820 -0.111 0.000 2.691 158 A HA 0.330 4.650 4.320 0.000 0.000 0.185 158 A C -0.213 177.261 177.584 -0.183 0.000 1.435 158 A CA 0.448 52.427 52.037 -0.097 0.000 1.075 158 A CB -0.020 18.952 19.000 -0.047 0.000 1.297 158 A HN 0.099 nan 8.150 nan 0.000 0.502 159 E N -0.421 119.575 120.200 -0.339 0.000 7.512 159 E HA -0.002 4.348 4.350 0.000 0.000 0.210 159 E C -1.259 175.066 176.600 -0.459 0.000 0.876 159 E CA 0.028 56.124 56.400 -0.506 0.000 1.670 159 E CB -1.037 28.481 29.700 -0.304 0.000 0.895 159 E HN 0.610 nan 8.360 nan 0.000 0.262 160 R N 3.161 123.267 120.500 -0.656 0.000 2.707 160 R HA 0.749 5.089 4.340 0.000 0.000 0.272 160 R C -1.106 174.787 176.300 -0.679 0.000 1.011 160 R CA -0.816 55.024 56.100 -0.433 0.000 0.893 160 R CB 0.990 31.035 30.300 -0.424 0.000 1.233 160 R HN 0.147 nan 8.270 nan 0.000 0.464 161 F N 0.978 120.886 119.950 -0.070 0.000 2.458 161 F HA 0.521 5.048 4.527 -0.000 0.000 0.330 161 F C -0.053 175.628 175.800 -0.198 0.000 1.082 161 F CA -1.087 56.865 58.000 -0.079 0.000 0.995 161 F CB 1.221 40.182 39.000 -0.065 0.000 1.170 161 F HN 0.166 nan 8.300 nan 0.000 0.478 162 L N 4.214 125.354 121.223 -0.138 0.000 2.287 162 L HA 0.586 4.926 4.340 0.000 0.000 0.287 162 L C -1.085 175.622 176.870 -0.272 0.000 1.022 162 L CA -0.407 54.182 54.840 -0.418 0.000 0.814 162 L CB 0.750 42.523 42.059 -0.477 0.000 1.217 162 L HN 0.578 nan 8.230 nan 0.000 0.420 163 I N 5.459 125.855 120.570 -0.290 0.000 2.339 163 I HA 0.320 4.490 4.170 0.000 0.000 0.290 163 I C -0.587 175.404 176.117 -0.209 0.000 0.994 163 I CA -0.707 60.464 61.300 -0.214 0.000 1.191 163 I CB 1.930 39.837 38.000 -0.154 0.000 1.343 163 I HN 0.244 nan 8.210 nan 0.000 0.458 164 V N 5.576 125.391 119.914 -0.164 0.000 2.370 164 V HA 0.610 4.730 4.120 0.000 0.000 0.283 164 V C 0.026 176.077 176.094 -0.072 0.000 1.023 164 V CA -0.135 62.102 62.300 -0.105 0.000 0.857 164 V CB 1.515 33.321 31.823 -0.028 0.000 0.985 164 V HN 0.845 nan 8.190 nan 0.000 0.443 165 T N 2.138 116.645 114.554 -0.079 0.000 2.711 165 T HA 0.279 4.629 4.350 0.000 0.000 0.302 165 T C -1.330 173.330 174.700 -0.067 0.000 1.373 165 T CA -0.567 61.499 62.100 -0.056 0.000 1.000 165 T CB 1.818 70.660 68.868 -0.043 0.000 1.483 165 T HN 0.632 nan 8.240 nan 0.000 0.499 166 D N 1.312 121.685 120.400 -0.044 0.000 2.362 166 D HA 0.154 4.794 4.640 0.000 0.000 0.238 166 D C 1.212 177.481 176.300 -0.051 0.000 1.212 166 D CA 0.104 54.083 54.000 -0.034 0.000 0.902 166 D CB 0.743 41.534 40.800 -0.016 0.000 1.180 166 D HN 0.555 nan 8.370 nan 0.000 0.445 167 E N 0.504 120.701 120.200 -0.006 0.000 2.072 167 E HA -0.164 4.186 4.350 0.000 0.000 0.191 167 E C 1.719 178.356 176.600 0.062 0.000 0.985 167 E CA 0.775 57.205 56.400 0.050 0.000 0.801 167 E CB 0.102 29.866 29.700 0.107 0.000 0.750 167 E HN 0.491 nan 8.360 nan 0.000 0.452 168 A N 0.563 123.405 122.820 0.036 0.000 1.858 168 A HA -0.186 4.134 4.320 0.000 0.000 0.216 168 A C 2.395 179.991 177.584 0.020 0.000 1.190 168 A CA 2.172 54.230 52.037 0.035 0.000 0.617 168 A CB -1.041 17.970 19.000 0.018 0.000 0.827 168 A HN 0.244 nan 8.150 nan 0.000 0.443 169 T N 0.427 114.976 114.554 -0.007 0.000 2.720 169 T HA -0.063 4.287 4.350 0.000 0.000 0.268 169 T C 2.178 176.854 174.700 -0.039 0.000 1.037 169 T CA 1.685 63.770 62.100 -0.024 0.000 1.144 169 T CB -0.500 68.358 68.868 -0.017 0.000 0.864 169 T HN 0.619 nan 8.240 nan 0.000 0.444 170 A N 2.218 124.982 122.820 -0.093 0.000 1.877 170 A HA -0.077 4.243 4.320 0.000 0.000 0.216 170 A C 1.500 179.097 177.584 0.021 0.000 1.186 170 A CA 0.869 52.784 52.037 -0.204 0.000 0.620 170 A CB -0.573 18.018 19.000 -0.683 0.000 0.822 170 A HN 0.403 nan 8.150 nan 0.000 0.443 174 T N -0.078 114.542 114.554 0.110 0.000 2.746 174 T HA -0.218 4.132 4.350 0.000 0.000 0.267 174 T C 1.186 175.927 174.700 0.068 0.000 1.039 174 T CA 2.391 64.585 62.100 0.157 0.000 1.142 174 T CB -0.172 68.910 68.868 0.358 0.000 0.866 174 T HN 0.373 nan 8.240 nan 0.000 0.444 175 D N 0.404 120.839 120.400 0.059 0.000 2.183 175 D HA -0.022 4.618 4.640 0.000 0.000 0.203 175 D C 2.118 178.419 176.300 0.000 0.000 0.969 175 D CA 0.816 54.831 54.000 0.024 0.000 0.842 175 D CB 0.081 40.895 40.800 0.024 0.000 0.957 175 D HN 0.208 nan 8.370 nan 0.000 0.484 176 K N -0.565 119.832 120.400 -0.005 0.000 2.366 176 K HA 0.059 4.379 4.320 0.000 0.000 0.198 176 K C 1.416 178.006 176.600 -0.017 0.000 1.044 176 K CA 0.465 56.740 56.287 -0.020 0.000 0.973 176 K CB 0.377 32.852 32.500 -0.042 0.000 0.767 176 K HN 0.312 nan 8.250 nan 0.000 0.475 177 L N -0.877 120.341 121.223 -0.009 0.000 2.672 177 L HA 0.142 4.482 4.340 0.000 0.000 0.236 177 L C 2.007 178.863 176.870 -0.024 0.000 1.092 177 L CA -0.136 54.700 54.840 -0.007 0.000 0.887 177 L CB -0.028 42.037 42.059 0.011 0.000 1.168 177 L HN -0.028 nan 8.230 nan 0.000 0.502 178 R N 0.882 121.356 120.500 -0.043 0.000 2.190 178 R HA -0.243 4.097 4.340 0.000 0.000 0.255 178 R C 2.138 178.405 176.300 -0.055 0.000 1.143 178 R CA 2.136 58.189 56.100 -0.079 0.000 0.965 178 R CB -0.753 29.506 30.300 -0.069 0.000 0.889 178 R HN 0.485 nan 8.270 nan 0.000 0.448 179 G N 0.974 109.755 108.800 -0.032 0.000 2.414 179 G HA2 -0.261 3.699 3.960 0.000 0.000 0.215 179 G HA3 -0.261 3.699 3.960 0.000 0.000 0.215 179 G C 1.087 175.981 174.900 -0.010 0.000 1.188 179 G CA 0.829 45.917 45.100 -0.021 0.000 0.783 179 G HN 0.574 nan 8.290 nan 0.000 0.537 180 E N 0.313 120.512 120.200 -0.001 0.000 2.465 180 E HA 0.473 4.823 4.350 0.000 0.000 0.191 180 E C 0.488 177.104 176.600 0.027 0.000 1.053 180 E CA 0.201 56.611 56.400 0.017 0.000 0.869 180 E CB 0.269 29.984 29.700 0.025 0.000 0.977 180 E HN 0.284 nan 8.360 nan 0.000 0.483 181 A N 1.185 124.012 122.820 0.011 0.000 2.422 181 A HA 0.386 4.706 4.320 0.000 0.000 0.302 181 A C -0.792 176.792 177.584 -0.001 0.000 1.041 181 A CA -0.785 51.265 52.037 0.021 0.000 0.708 181 A CB 1.164 20.179 19.000 0.025 0.000 1.257 181 A HN 0.180 nan 8.150 nan 0.000 0.414 182 E N 1.060 121.271 120.200 0.018 0.000 2.398 182 E HA 0.317 4.667 4.350 0.000 0.000 0.263 182 E C -0.836 175.760 176.600 -0.008 0.000 1.046 182 E CA 0.073 56.475 56.400 0.005 0.000 0.908 182 E CB 0.700 30.419 29.700 0.031 0.000 0.963 182 E HN 0.520 nan 8.360 nan 0.000 0.431 183 L N 3.012 124.201 121.223 -0.057 0.000 2.295 183 L HA 0.409 4.749 4.340 0.000 0.000 0.285 183 L C 0.267 177.195 176.870 0.095 0.000 1.035 183 L CA -0.586 54.204 54.840 -0.082 0.000 0.806 183 L CB 0.716 42.520 42.059 -0.426 0.000 1.214 183 L HN 0.488 nan 8.230 nan 0.000 0.426 184 N N 1.252 120.099 118.700 0.244 0.000 3.102 184 N HA 0.423 5.163 4.740 0.000 0.000 0.299 184 N C -1.236 174.457 175.510 0.306 0.000 1.482 184 N CA -0.462 52.729 53.050 0.234 0.000 0.785 184 N CB 2.136 40.726 38.487 0.171 0.000 1.680 184 N HN 0.722 nan 8.380 nan 0.000 0.594 185 N N -1.666 117.168 118.700 0.224 0.000 3.061 185 N HA 0.313 5.053 4.740 0.000 0.000 0.346 185 N C 0.548 176.185 175.510 0.212 0.000 1.392 185 N CA -0.205 52.959 53.050 0.189 0.000 0.762 185 N CB -0.467 38.108 38.487 0.147 0.000 1.367 185 N HN 0.306 nan 8.380 nan 0.000 0.607 186 S N -0.289 115.545 115.700 0.222 0.000 2.392 186 S HA -0.188 4.282 4.470 0.000 0.000 0.232 186 S C 1.521 176.360 174.600 0.399 0.000 1.041 186 S CA 1.293 59.720 58.200 0.378 0.000 1.026 186 S CB -0.434 62.972 63.200 0.343 0.000 0.845 186 S HN 0.547 nan 8.310 nan 0.000 0.465 187 Q N 0.870 120.820 119.800 0.251 0.000 2.167 187 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 187 Q C 2.226 178.350 176.000 0.207 0.000 0.970 187 Q CA 1.198 57.127 55.803 0.209 0.000 0.855 187 Q CB -0.503 28.316 28.738 0.135 0.000 0.911 187 Q HN 0.583 nan 8.270 nan 0.000 0.438 188 Q N 0.423 120.345 119.800 0.204 0.000 2.050 188 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 188 Q C 1.649 177.757 176.000 0.180 0.000 0.980 188 Q CA 1.370 57.273 55.803 0.166 0.000 0.840 188 Q CB -0.422 28.410 28.738 0.158 0.000 0.898 188 Q HN 0.517 nan 8.270 nan 0.000 0.424 189 W N 0.135 121.469 121.300 0.057 0.000 2.333 189 W HA -0.243 4.417 4.660 -0.000 0.000 0.316 189 W C 1.718 178.291 176.519 0.091 0.000 1.215 189 W CA 1.465 58.792 57.345 -0.030 0.000 1.278 189 W CB -0.446 28.901 29.460 -0.189 0.000 1.154 189 W HN 0.389 nan 8.180 nan 0.000 0.486 190 L N 2.039 123.554 121.223 0.486 0.000 2.043 190 L HA -0.191 4.149 4.340 0.000 0.000 0.212 190 L C 2.554 179.528 176.870 0.173 0.000 1.075 190 L CA 2.952 58.051 54.840 0.431 0.000 0.752 190 L CB -1.435 40.845 42.059 0.369 0.000 0.891 190 L HN -0.000 nan 8.230 nan 0.000 0.432 191 A N -0.631 122.258 122.820 0.114 0.000 1.908 191 A HA -0.188 4.132 4.320 0.000 0.000 0.218 191 A C 2.262 179.837 177.584 -0.015 0.000 1.181 191 A CA 2.038 54.107 52.037 0.053 0.000 0.627 191 A CB -0.898 18.132 19.000 0.050 0.000 0.818 191 A HN 0.522 nan 8.150 nan 0.000 0.445 192 L N -0.423 120.732 121.223 -0.114 0.000 2.131 192 L HA -0.191 4.149 4.340 0.000 0.000 0.210 192 L C 2.270 179.020 176.870 -0.199 0.000 1.092 192 L CA 1.123 55.828 54.840 -0.224 0.000 0.759 192 L CB -0.701 41.093 42.059 -0.443 0.000 0.903 192 L HN 0.343 nan 8.230 nan 0.000 0.435 193 N N 0.537 119.131 118.700 -0.176 0.000 2.080 193 N HA -0.115 4.625 4.740 0.000 0.000 0.189 193 N C 1.916 177.505 175.510 0.131 0.000 1.036 193 N CA 1.281 54.329 53.050 -0.004 0.000 0.846 193 N CB -0.262 38.299 38.487 0.124 0.000 1.015 193 N HN 0.249 nan 8.380 nan 0.000 0.423 194 I N 1.258 121.895 120.570 0.111 0.000 2.151 194 I HA -0.274 3.896 4.170 0.000 0.000 0.243 194 I C 2.269 178.433 176.117 0.078 0.000 1.080 194 I CA 1.270 62.630 61.300 0.101 0.000 1.339 194 I CB -0.400 37.648 38.000 0.079 0.000 1.039 194 I HN 0.291 nan 8.210 nan 0.000 0.409 195 E N 1.227 121.457 120.200 0.049 0.000 2.267 195 E HA -0.217 4.133 4.350 0.000 0.000 0.197 195 E C 1.824 178.469 176.600 0.074 0.000 0.998 195 E CA 1.261 57.683 56.400 0.038 0.000 0.830 195 E CB 0.072 29.777 29.700 0.009 0.000 0.751 195 E HN 0.530 nan 8.360 nan 0.000 0.491 196 A N -0.571 122.339 122.820 0.150 0.000 2.390 196 A HA 0.397 4.717 4.320 0.000 0.000 0.232 196 A C 1.609 179.444 177.584 0.418 0.000 1.233 196 A CA 0.630 52.840 52.037 0.289 0.000 0.907 196 A CB 0.224 19.435 19.000 0.351 0.000 0.967 196 A HN 0.419 nan 8.150 nan 0.000 0.512 197 G N -1.396 107.575 108.800 0.285 0.000 2.159 197 G HA2 -0.253 3.707 3.960 0.000 0.000 0.256 197 G HA3 -0.253 3.707 3.960 0.000 0.000 0.256 197 G C -0.099 174.898 174.900 0.162 0.000 0.977 197 G CA 0.138 45.390 45.100 0.253 0.000 0.652 197 G HN 0.326 nan 8.290 nan 0.000 0.531 198 F N 3.223 123.248 119.950 0.125 0.000 2.444 198 F HA 0.392 4.919 4.527 -0.000 0.000 0.360 198 F C -1.096 174.764 175.800 0.100 0.000 1.106 198 F CA -2.205 55.847 58.000 0.086 0.000 1.170 198 F CB 0.874 39.927 39.000 0.088 0.000 1.113 198 F HN -0.093 nan 8.300 nan 0.000 0.521 199 P HA -0.008 nan 4.420 nan 0.000 0.264 199 P C -0.665 176.752 177.300 0.194 0.000 1.183 199 P CA 0.244 63.413 63.100 0.114 0.000 0.763 199 P CB 1.047 32.775 31.700 0.047 0.000 0.807 200 V N 5.191 125.203 119.914 0.163 0.000 2.540 200 V HA 0.379 4.499 4.120 0.000 0.000 0.302 200 V C 0.266 176.435 176.094 0.124 0.000 1.035 200 V CA -0.477 61.935 62.300 0.187 0.000 0.873 200 V CB 1.804 33.743 31.823 0.194 0.000 0.992 200 V HN 0.354 nan 8.190 nan 0.000 0.428 201 I N 3.891 124.536 120.570 0.124 0.000 2.439 201 I HA 0.456 4.626 4.170 0.000 0.000 0.283 201 I C -0.417 175.747 176.117 0.079 0.000 1.023 201 I CA 0.122 61.493 61.300 0.118 0.000 1.100 201 I CB 1.520 39.609 38.000 0.149 0.000 1.238 201 I HN 0.538 nan 8.210 nan 0.000 0.445 202 D N 4.188 124.626 120.400 0.062 0.000 2.217 202 D HA 0.437 5.077 4.640 0.000 0.000 0.248 202 D C 1.047 177.379 176.300 0.052 0.000 1.008 202 D CA -0.117 53.899 54.000 0.026 0.000 0.914 202 D CB 2.233 43.031 40.800 -0.003 0.000 1.182 202 D HN 0.530 nan 8.370 nan 0.000 0.451 203 A N 2.214 125.055 122.820 0.034 0.000 1.923 203 A HA -0.329 3.991 4.320 0.000 0.000 0.222 203 A C 2.040 179.658 177.584 0.057 0.000 1.258 203 A CA 3.117 55.181 52.037 0.045 0.000 0.670 203 A CB -1.015 17.998 19.000 0.022 0.000 0.834 203 A HN 0.692 nan 8.150 nan 0.000 0.470 204 A N -0.271 122.577 122.820 0.046 0.000 2.054 204 A HA -0.274 4.046 4.320 0.000 0.000 0.223 204 A C 1.585 179.206 177.584 0.062 0.000 1.169 204 A CA 1.979 54.045 52.037 0.049 0.000 0.655 204 A CB -0.863 18.164 19.000 0.045 0.000 0.812 204 A HN 0.853 nan 8.150 nan 0.000 0.462 205 N N -0.618 118.139 118.700 0.094 0.000 2.187 205 N HA 0.085 4.825 4.740 0.000 0.000 0.212 205 N C -0.188 175.391 175.510 0.114 0.000 1.152 205 N CA 0.382 53.501 53.050 0.114 0.000 0.872 205 N CB 0.464 39.111 38.487 0.268 0.000 1.025 205 N HN 0.424 nan 8.380 nan 0.000 0.514 206 S N 0.339 116.116 115.700 0.129 0.000 2.466 206 S HA 0.424 4.894 4.470 0.000 0.000 0.286 206 S C 1.285 175.982 174.600 0.162 0.000 1.221 206 S CA 0.321 58.630 58.200 0.182 0.000 1.091 206 S CB 0.725 64.063 63.200 0.231 0.000 0.956 206 S HN 0.445 nan 8.310 nan 0.000 0.501 207 G N 2.725 111.549 108.800 0.040 0.000 2.229 207 G HA2 -0.198 3.762 3.960 0.000 0.000 0.189 207 G HA3 -0.198 3.762 3.960 0.000 0.000 0.189 207 G C 0.624 175.405 174.900 -0.197 0.000 1.000 207 G CA 0.145 45.170 45.100 -0.125 0.000 0.663 207 G HN 0.595 nan 8.290 nan 0.000 0.493 208 Q N -0.653 118.990 119.800 -0.263 0.000 2.376 208 Q HA 0.508 4.848 4.340 0.000 0.000 0.206 208 Q C 0.021 175.571 176.000 -0.751 0.000 0.921 208 Q CA 0.761 56.195 55.803 -0.616 0.000 0.911 208 Q CB 0.186 28.340 28.738 -0.973 0.000 1.032 208 Q HN 0.514 nan 8.270 nan 0.000 0.510 209 F N -1.016 118.925 119.950 -0.015 0.000 2.576 209 F HA 0.454 4.981 4.527 -0.000 0.000 0.313 209 F C -0.241 175.551 175.800 -0.014 0.000 1.078 209 F CA -1.456 56.541 58.000 -0.005 0.000 0.921 209 F CB 1.096 40.104 39.000 0.014 0.000 1.232 209 F HN -0.279 nan 8.300 nan 0.000 0.459 210 I N 4.423 125.126 120.570 0.221 0.000 2.496 210 I HA 0.135 4.305 4.170 0.000 0.000 0.285 210 I C -1.401 174.787 176.117 0.120 0.000 1.080 210 I CA -1.360 60.019 61.300 0.131 0.000 1.404 210 I CB 1.105 39.173 38.000 0.112 0.000 1.403 210 I HN 0.447 nan 8.210 nan 0.000 0.539 211 P HA -0.279 nan 4.420 nan 0.000 0.220 211 P C 0.875 178.193 177.300 0.030 0.000 1.155 211 P CA 1.600 64.727 63.100 0.044 0.000 0.880 211 P CB -0.016 31.693 31.700 0.016 0.000 0.790 212 Q N -1.628 118.205 119.800 0.056 0.000 2.432 212 Q HA 0.141 4.481 4.340 0.000 0.000 0.205 212 Q C 1.827 177.827 176.000 0.001 0.000 0.945 212 Q CA 0.984 56.810 55.803 0.038 0.000 0.924 212 Q CB -0.603 28.184 28.738 0.083 0.000 1.016 212 Q HN 0.157 nan 8.270 nan 0.000 0.503 213 A N 0.965 123.796 122.820 0.018 0.000 2.259 213 A HA -0.058 4.262 4.320 0.000 0.000 0.212 213 A C 1.539 179.025 177.584 -0.164 0.000 1.178 213 A CA 1.394 53.418 52.037 -0.022 0.000 0.734 213 A CB -0.110 18.949 19.000 0.099 0.000 0.774 213 A HN 0.298 nan 8.150 nan 0.000 0.481 214 T N -1.719 112.756 114.554 -0.132 0.000 3.252 214 T HA 0.148 4.498 4.350 0.000 0.000 0.295 214 T C 0.061 174.691 174.700 -0.116 0.000 0.897 214 T CA 0.300 62.304 62.100 -0.160 0.000 0.905 214 T CB 0.001 68.801 68.868 -0.113 0.000 1.202 214 T HN 0.504 nan 8.240 nan 0.000 0.592 215 N N 0.185 118.827 118.700 -0.097 0.000 2.967 215 N HA -0.118 4.622 4.740 0.000 0.000 0.241 215 N C 0.734 176.177 175.510 -0.113 0.000 0.983 215 N CA 0.588 53.591 53.050 -0.079 0.000 0.918 215 N CB -1.809 36.665 38.487 -0.022 0.000 1.109 215 N HN 0.363 nan 8.380 nan 0.000 0.567 216 L N 1.220 122.390 121.223 -0.089 0.000 2.083 216 L HA -0.230 4.110 4.340 0.000 0.000 0.209 216 L C 2.706 179.520 176.870 -0.092 0.000 1.083 216 L CA 1.936 56.714 54.840 -0.104 0.000 0.752 216 L CB -0.251 41.769 42.059 -0.066 0.000 0.899 216 L HN 0.408 nan 8.230 nan 0.000 0.433 217 Q N 0.190 119.980 119.800 -0.016 0.000 2.152 217 Q HA -0.249 4.091 4.340 0.000 0.000 0.206 217 Q C 1.999 177.994 176.000 -0.009 0.000 0.985 217 Q CA 2.039 57.880 55.803 0.064 0.000 0.863 217 Q CB -0.714 28.126 28.738 0.170 0.000 0.904 217 Q HN 0.481 nan 8.270 nan 0.000 0.422 218 A N 0.928 123.698 122.820 -0.084 0.000 2.066 218 A HA 0.084 4.404 4.320 0.000 0.000 0.218 218 A C 2.012 179.418 177.584 -0.297 0.000 1.157 218 A CA 0.788 52.733 52.037 -0.154 0.000 0.670 218 A CB -0.242 18.682 19.000 -0.126 0.000 0.804 218 A HN 0.360 nan 8.150 nan 0.000 0.453 219 L N -1.602 119.425 121.223 -0.327 0.000 2.728 219 L HA 0.344 4.684 4.340 0.000 0.000 0.238 219 L C 1.278 178.063 176.870 -0.142 0.000 1.143 219 L CA 0.374 55.008 54.840 -0.343 0.000 0.937 219 L CB 0.119 41.859 42.059 -0.531 0.000 1.225 219 L HN 0.454 nan 8.230 nan 0.000 0.507 220 G N 0.519 109.256 108.800 -0.105 0.000 2.149 220 G HA2 -0.232 3.728 3.960 0.000 0.000 0.235 220 G HA3 -0.232 3.728 3.960 0.000 0.000 0.235 220 G C 0.679 175.528 174.900 -0.084 0.000 1.018 220 G CA 0.110 45.169 45.100 -0.070 0.000 0.728 220 G HN 0.497 nan 8.290 nan 0.000 0.508 221 G N -0.768 107.968 108.800 -0.106 0.000 3.159 221 G HA2 0.531 4.491 3.960 0.000 0.000 0.232 221 G HA3 0.531 4.491 3.960 0.000 0.000 0.232 221 G C 0.476 175.245 174.900 -0.218 0.000 1.116 221 G CA 0.037 45.060 45.100 -0.130 0.000 0.767 221 G HN 0.592 nan 8.290 nan 0.000 0.547 222 I N 0.943 121.356 120.570 -0.261 0.000 2.406 222 I HA 0.338 4.508 4.170 0.000 0.000 0.290 222 I C -0.635 175.182 176.117 -0.500 0.000 0.999 222 I CA -0.650 60.364 61.300 -0.476 0.000 1.124 222 I CB 2.180 39.807 38.000 -0.622 0.000 1.289 222 I HN -0.106 nan 8.210 nan 0.000 0.441 223 S N 4.189 119.610 115.700 -0.466 0.000 2.442 223 S HA 0.476 4.946 4.470 0.000 0.000 0.297 223 S C 0.293 174.714 174.600 -0.298 0.000 1.131 223 S CA -0.383 57.650 58.200 -0.278 0.000 1.092 223 S CB 0.463 63.577 63.200 -0.143 0.000 0.998 223 S HN 0.436 nan 8.310 nan 0.000 0.478 224 F N 2.842 122.819 119.950 0.046 0.000 2.714 224 F HA 0.297 4.824 4.527 0.000 0.000 0.294 224 F C 2.047 177.867 175.800 0.033 0.000 1.120 224 F CA 0.088 58.122 58.000 0.057 0.000 1.398 224 F CB 0.246 39.270 39.000 0.040 0.000 1.120 224 F HN 0.505 nan 8.300 nan 0.000 0.589 225 K N -0.020 120.472 120.400 0.154 0.000 2.426 225 K HA 0.037 4.357 4.320 0.000 0.000 0.193 225 K C 0.721 177.350 176.600 0.050 0.000 1.028 225 K CA 0.169 56.507 56.287 0.086 0.000 1.047 225 K CB 0.133 32.670 32.500 0.063 0.000 0.821 225 K HN -0.072 nan 8.250 nan 0.000 0.513 226 K N 1.174 121.605 120.400 0.052 0.000 2.107 226 K HA 0.175 4.495 4.320 0.000 0.000 0.251 226 K C 1.346 177.960 176.600 0.023 0.000 1.012 226 K CA -0.154 56.155 56.287 0.036 0.000 0.920 226 K CB 0.699 33.220 32.500 0.034 0.000 1.033 226 K HN 0.036 nan 8.250 nan 0.000 0.478 227 G N 0.620 109.424 108.800 0.007 0.000 2.599 227 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 227 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 227 G C 0.227 175.095 174.900 -0.054 0.000 1.193 227 G CA 1.350 46.439 45.100 -0.018 0.000 0.778 227 G HN 0.691 nan 8.290 nan 0.000 0.589 228 C N -1.569 117.700 119.300 -0.051 0.000 3.193 228 C HA 0.532 4.992 4.460 0.000 0.000 0.443 228 C C -1.914 173.023 174.990 -0.087 0.000 0.949 228 C CA -1.183 57.745 59.018 -0.150 0.000 1.110 228 C CB -0.147 27.524 27.740 -0.115 0.000 1.558 228 C HN 1.099 nan 8.230 nan 0.000 0.643 229 Y N 1.889 122.114 120.300 -0.124 0.000 2.571 229 Y HA 0.726 5.276 4.550 -0.000 0.000 0.341 229 Y C 0.032 175.844 175.900 -0.148 0.000 1.076 229 Y CA -0.836 57.166 58.100 -0.164 0.000 1.029 229 Y CB 0.293 38.641 38.460 -0.186 0.000 1.308 229 Y HN 0.615 nan 8.280 nan 0.000 0.461 230 T N 2.203 116.758 114.554 0.001 0.000 2.933 230 T HA 0.338 4.688 4.350 0.000 0.000 0.306 230 T C 1.238 175.958 174.700 0.034 0.000 1.045 230 T CA 1.925 63.997 62.100 -0.047 0.000 1.143 230 T CB -0.038 68.790 68.868 -0.067 0.000 1.003 230 T HN 1.770 nan 8.240 nan 0.000 0.540 231 G N 2.259 111.023 108.800 -0.059 0.000 2.162 231 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 231 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 231 G C 0.806 175.662 174.900 -0.072 0.000 0.976 231 G CA 0.790 45.874 45.100 -0.027 0.000 0.655 231 G HN 0.800 nan 8.290 nan 0.000 0.533 232 Q N 0.131 119.688 119.800 -0.405 0.000 2.167 232 Q HA 0.017 4.357 4.340 0.000 0.000 0.202 232 Q C 1.392 177.225 176.000 -0.278 0.000 0.970 232 Q CA 1.192 56.531 55.803 -0.773 0.000 0.855 232 Q CB -0.017 27.828 28.738 -1.489 0.000 0.911 232 Q HN 0.782 nan 8.270 nan 0.000 0.438 236 A N 0.627 123.600 122.820 0.256 0.000 1.908 236 A HA -0.242 4.078 4.320 0.000 0.000 0.218 236 A C 2.023 179.701 177.584 0.157 0.000 1.181 236 A CA 2.575 54.772 52.037 0.268 0.000 0.627 236 A CB -0.612 18.483 19.000 0.157 0.000 0.818 236 A HN 0.485 nan 8.150 nan 0.000 0.445 237 R N -0.545 120.022 120.500 0.112 0.000 2.136 237 R HA -0.242 4.098 4.340 0.000 0.000 0.242 237 R C 2.327 178.697 176.300 0.117 0.000 1.131 237 R CA 1.918 58.083 56.100 0.107 0.000 0.937 237 R CB -0.502 29.839 30.300 0.069 0.000 0.863 237 R HN 0.484 nan 8.270 nan 0.000 0.435 238 A N 0.782 123.667 122.820 0.109 0.000 2.019 238 A HA -0.217 4.103 4.320 0.000 0.000 0.219 238 A C 2.016 179.638 177.584 0.064 0.000 1.164 238 A CA 1.773 53.862 52.037 0.086 0.000 0.644 238 A CB -0.411 18.648 19.000 0.098 0.000 0.805 238 A HN 0.469 nan 8.150 nan 0.000 0.449 239 K N -1.631 118.808 120.400 0.065 0.000 2.007 239 K HA -0.090 4.230 4.320 0.000 0.000 0.206 239 K C 1.731 178.315 176.600 -0.027 0.000 1.047 239 K CA 1.647 57.895 56.287 -0.066 0.000 0.937 239 K CB -0.367 31.909 32.500 -0.375 0.000 0.718 239 K HN 0.306 nan 8.250 nan 0.000 0.438 240 F N 1.512 121.397 119.950 -0.109 0.000 2.293 240 F HA 0.093 4.620 4.527 0.000 0.000 0.297 240 F C 2.148 177.917 175.800 -0.052 0.000 1.089 240 F CA 0.499 58.447 58.000 -0.087 0.000 1.377 240 F CB -0.020 38.938 39.000 -0.070 0.000 1.051 240 F HN -0.023 nan 8.300 nan 0.000 0.511 241 R N 1.263 121.774 120.500 0.019 0.000 2.204 241 R HA -0.143 4.197 4.340 0.000 0.000 0.253 241 R C 2.091 178.298 176.300 -0.155 0.000 1.172 241 R CA 1.116 57.185 56.100 -0.052 0.000 0.994 241 R CB -1.335 28.971 30.300 0.009 0.000 0.874 241 R HN 0.593 nan 8.270 nan 0.000 0.462 242 G N -1.587 107.114 108.800 -0.165 0.000 3.078 242 G HA2 -0.379 3.581 3.960 0.000 0.000 0.227 242 G HA3 -0.379 3.581 3.960 0.000 0.000 0.227 242 G C 0.365 175.212 174.900 -0.087 0.000 1.306 242 G CA 0.845 45.848 45.100 -0.161 0.000 0.841 242 G HN 0.836 nan 8.290 nan 0.000 0.530 243 A N 1.541 124.322 122.820 -0.065 0.000 2.513 243 A HA 0.422 4.742 4.320 0.000 0.000 0.274 243 A C 0.494 178.073 177.584 -0.009 0.000 1.115 243 A CA 0.515 52.535 52.037 -0.029 0.000 0.792 243 A CB -0.253 18.738 19.000 -0.016 0.000 1.053 243 A HN 0.557 nan 8.150 nan 0.000 0.515 244 N N 3.703 122.401 118.700 -0.004 0.000 2.482 244 N HA 0.073 4.813 4.740 0.000 0.000 0.242 244 N C 1.050 176.581 175.510 0.034 0.000 1.100 244 N CA 0.061 53.117 53.050 0.010 0.000 0.946 244 N CB 1.116 39.602 38.487 -0.001 0.000 1.227 244 N HN 0.811 nan 8.380 nan 0.000 0.508 245 K N 3.489 123.916 120.400 0.046 0.000 2.006 245 K HA -0.291 4.029 4.320 0.000 0.000 0.233 245 K C 0.459 177.111 176.600 0.085 0.000 0.974 245 K CA 1.100 57.429 56.287 0.069 0.000 1.058 245 K CB -0.172 32.376 32.500 0.081 0.000 0.697 245 K HN 0.469 nan 8.250 nan 0.000 0.518 246 R N 0.214 120.765 120.500 0.085 0.000 3.416 246 R HA 0.799 5.139 4.340 0.000 0.000 0.236 246 R C -1.111 175.204 176.300 0.025 0.000 1.576 246 R CA -0.741 55.422 56.100 0.105 0.000 1.011 246 R CB 1.146 31.529 30.300 0.137 0.000 1.670 246 R HN 0.561 nan 8.270 nan 0.000 0.519 247 A N 0.035 122.845 122.820 -0.016 0.000 2.483 247 A HA 0.469 4.789 4.320 0.000 0.000 0.294 247 A C -2.120 175.277 177.584 -0.311 0.000 1.077 247 A CA -0.750 51.151 52.037 -0.226 0.000 0.633 247 A CB 1.309 20.056 19.000 -0.421 0.000 1.318 247 A HN 0.422 nan 8.150 nan 0.000 0.455 248 L N 0.046 121.008 121.223 -0.436 0.000 2.296 248 L HA 0.829 5.169 4.340 0.000 0.000 0.286 248 L C -1.750 174.858 176.870 -0.437 0.000 1.023 248 L CA -0.338 54.314 54.840 -0.313 0.000 0.812 248 L CB 0.460 42.394 42.059 -0.208 0.000 1.223 248 L HN 0.749 nan 8.230 nan 0.000 0.421 249 W N 4.805 126.020 121.300 -0.142 0.000 2.761 249 W HA 0.531 5.191 4.660 0.000 0.000 0.340 249 W C -0.734 175.698 176.519 -0.144 0.000 1.072 249 W CA -0.796 56.455 57.345 -0.156 0.000 1.215 249 W CB 1.833 31.174 29.460 -0.199 0.000 1.420 249 W HN 0.393 nan 8.180 nan 0.000 0.519 250 L N 4.798 126.104 121.223 0.139 0.000 2.264 250 L HA 0.531 4.871 4.340 0.000 0.000 0.287 250 L C -1.038 175.831 176.870 -0.002 0.000 1.039 250 L CA -0.506 54.359 54.840 0.041 0.000 0.829 250 L CB -0.281 41.777 42.059 -0.002 0.000 1.211 250 L HN 0.284 nan 8.230 nan 0.000 0.427 251 L N 5.138 126.330 121.223 -0.052 0.000 2.317 251 L HA 0.882 5.222 4.340 0.000 0.000 0.281 251 L C 0.215 177.006 176.870 -0.132 0.000 1.024 251 L CA -0.557 54.209 54.840 -0.124 0.000 0.810 251 L CB 1.453 43.436 42.059 -0.127 0.000 1.240 251 L HN 0.734 nan 8.230 nan 0.000 0.427 252 A N 1.759 124.418 122.820 -0.268 0.000 2.389 252 A HA 1.029 5.349 4.320 0.000 0.000 0.293 252 A C -0.044 177.508 177.584 -0.053 0.000 1.186 252 A CA -0.189 51.737 52.037 -0.185 0.000 0.828 252 A CB 1.737 20.619 19.000 -0.197 0.000 1.369 252 A HN 0.947 nan 8.150 nan 0.000 0.446 253 G N -1.101 107.755 108.800 0.094 0.000 2.406 253 G HA2 0.445 4.405 3.960 0.000 0.000 0.680 253 G HA3 0.445 4.405 3.960 0.000 0.000 0.680 253 G C -0.309 174.650 174.900 0.099 0.000 1.338 253 G CA -0.297 44.906 45.100 0.171 0.000 0.941 253 G HN 1.525 nan 8.290 nan 0.000 0.633 254 S N -0.583 115.169 115.700 0.087 0.000 2.572 254 S HA 0.681 5.151 4.470 0.000 0.000 0.267 254 S C 0.695 175.328 174.600 0.055 0.000 1.361 254 S CA 0.828 59.064 58.200 0.061 0.000 1.009 254 S CB 1.365 64.594 63.200 0.049 0.000 0.888 254 S HN 2.352 nan 8.310 nan 0.000 0.553 255 A N 0.243 123.090 122.820 0.045 0.000 2.590 255 A HA 0.634 4.954 4.320 0.000 0.000 0.296 255 A C 0.466 178.071 177.584 0.035 0.000 1.050 255 A CA -0.468 51.593 52.037 0.041 0.000 0.697 255 A CB 0.685 19.711 19.000 0.043 0.000 1.277 255 A HN 0.529 nan 8.150 nan 0.000 0.411 256 S N -0.504 115.215 115.700 0.032 0.000 2.339 256 S HA 0.155 4.625 4.470 0.000 0.000 0.213 256 S C 1.065 175.681 174.600 0.027 0.000 1.033 256 S CA 0.969 59.186 58.200 0.028 0.000 0.950 256 S CB -0.127 63.088 63.200 0.025 0.000 0.893 256 S HN 0.658 nan 8.310 nan 0.000 0.492 257 R N 0.834 121.351 120.500 0.028 0.000 2.428 257 R HA 0.454 4.794 4.340 0.000 0.000 0.294 257 R C -1.081 175.236 176.300 0.029 0.000 1.000 257 R CA -0.534 55.582 56.100 0.027 0.000 0.960 257 R CB 0.912 31.227 30.300 0.025 0.000 1.076 257 R HN 0.192 nan 8.270 nan 0.000 0.475 258 L N 5.869 127.109 121.223 0.028 0.000 2.410 258 L HA 0.318 4.658 4.340 0.000 0.000 0.273 258 L C -2.077 174.810 176.870 0.029 0.000 1.144 258 L CA -1.360 53.498 54.840 0.030 0.000 0.863 258 L CB 0.414 42.490 42.059 0.029 0.000 1.140 258 L HN 0.580 nan 8.230 nan 0.000 0.463 259 P HA 0.097 nan 4.420 nan 0.000 0.265 259 P C -0.779 176.539 177.300 0.030 0.000 1.193 259 P CA 0.015 63.133 63.100 0.031 0.000 0.765 259 P CB 0.470 32.189 31.700 0.031 0.000 0.823 260 E N 0.730 120.948 120.200 0.030 0.000 2.254 260 E HA 0.491 4.841 4.350 0.000 0.000 0.261 260 E C -0.265 176.356 176.600 0.034 0.000 1.051 260 E CA -0.968 55.449 56.400 0.028 0.000 0.902 260 E CB 1.506 31.221 29.700 0.025 0.000 1.168 260 E HN 0.419 nan 8.360 nan 0.000 0.423 261 A N 0.192 123.033 122.820 0.034 0.000 2.451 261 A HA 0.457 4.777 4.320 0.000 0.000 0.266 261 A C 0.658 178.276 177.584 0.057 0.000 1.119 261 A CA 0.670 52.736 52.037 0.048 0.000 0.786 261 A CB -0.440 18.585 19.000 0.041 0.000 1.061 261 A HN 0.682 nan 8.150 nan 0.000 0.503 262 G N 1.638 110.485 108.800 0.078 0.000 2.643 262 G HA2 -0.020 3.940 3.960 0.000 0.000 0.280 262 G HA3 -0.020 3.940 3.960 0.000 0.000 0.280 262 G C -0.512 174.424 174.900 0.059 0.000 1.120 262 G CA 0.184 45.333 45.100 0.081 0.000 1.165 262 G HN 0.919 nan 8.290 nan 0.000 0.540 263 E N 0.417 120.654 120.200 0.062 0.000 2.331 263 E HA 0.290 4.640 4.350 0.000 0.000 0.275 263 E C -0.412 176.221 176.600 0.054 0.000 0.895 263 E CA -0.728 55.701 56.400 0.048 0.000 0.753 263 E CB 1.442 31.166 29.700 0.041 0.000 1.216 263 E HN 0.356 nan 8.360 nan 0.000 0.434 264 D N 2.692 123.121 120.400 0.048 0.000 2.399 264 D HA 0.154 4.794 4.640 0.000 0.000 0.241 264 D C 0.372 176.707 176.300 0.058 0.000 1.133 264 D CA 0.062 54.094 54.000 0.053 0.000 0.890 264 D CB 1.212 42.037 40.800 0.042 0.000 1.201 264 D HN 0.233 nan 8.370 nan 0.000 0.432 265 L N 1.040 122.304 121.223 0.069 0.000 2.376 265 L HA 0.330 4.670 4.340 0.000 0.000 0.267 265 L C 0.306 177.256 176.870 0.134 0.000 1.035 265 L CA -0.603 54.293 54.840 0.093 0.000 0.800 265 L CB 1.162 43.254 42.059 0.056 0.000 1.290 265 L HN 0.260 nan 8.230 nan 0.000 0.462 266 E N 1.976 122.289 120.200 0.189 0.000 2.241 266 E HA 0.380 4.730 4.350 0.000 0.000 0.263 266 E C -0.902 175.792 176.600 0.157 0.000 0.882 266 E CA -0.453 56.035 56.400 0.148 0.000 0.769 266 E CB 2.992 32.743 29.700 0.085 0.000 1.185 266 E HN 0.390 nan 8.360 nan 0.000 0.415 267 L N 1.435 122.718 121.223 0.100 0.000 2.448 267 L HA 0.420 4.760 4.340 0.000 0.000 0.258 267 L C 0.504 177.292 176.870 -0.137 0.000 1.104 267 L CA -0.452 54.326 54.840 -0.104 0.000 0.800 267 L CB 1.103 43.168 42.059 0.009 0.000 1.241 267 L HN 0.268 nan 8.230 nan 0.000 0.472 271 E N 0.706 120.859 120.200 -0.078 0.000 2.835 271 E HA 0.199 4.549 4.350 0.000 0.000 0.183 271 E C -0.514 176.006 176.600 -0.135 0.000 0.934 271 E CA -0.363 55.982 56.400 -0.093 0.000 1.324 271 E CB 0.711 30.355 29.700 -0.093 0.000 1.038 271 E HN 0.458 nan 8.360 nan 0.000 0.481 272 N N -0.563 118.071 118.700 -0.109 0.000 2.629 272 N HA 0.297 5.037 4.740 0.000 0.000 0.279 272 N C -0.221 175.309 175.510 0.034 0.000 1.344 272 N CA -0.753 52.218 53.050 -0.131 0.000 0.789 272 N CB 0.731 39.152 38.487 -0.109 0.000 1.508 272 N HN -0.055 nan 8.380 nan 0.000 0.516 273 W N 0.254 121.538 121.300 -0.026 0.000 1.476 273 W HA -0.084 4.575 4.660 -0.000 0.000 0.319 273 W C 1.844 178.351 176.519 -0.020 0.000 1.534 273 W CA 0.034 57.371 57.345 -0.014 0.000 1.838 273 W CB 0.210 29.672 29.460 0.003 0.000 1.532 273 W HN 0.577 nan 8.180 nan 0.000 0.847 274 R N -0.190 120.483 120.500 0.289 0.000 2.314 274 R HA 0.172 4.512 4.340 0.000 0.000 0.121 274 R C 0.227 176.576 176.300 0.082 0.000 1.756 274 R CA -0.399 55.767 56.100 0.111 0.000 1.493 274 R CB -0.423 29.897 30.300 0.034 0.000 1.271 274 R HN 0.285 nan 8.270 nan 0.000 0.460 275 R N 1.426 121.939 120.500 0.022 0.000 2.345 275 R HA 0.104 4.444 4.340 0.000 0.000 0.331 275 R C -0.785 175.549 176.300 0.056 0.000 1.067 275 R CA 0.659 56.779 56.100 0.033 0.000 0.962 275 R CB 0.562 30.860 30.300 -0.005 0.000 0.987 275 R HN 0.479 nan 8.270 nan 0.000 0.451 276 T N 2.557 117.177 114.554 0.110 0.000 3.608 276 T HA 0.251 4.601 4.350 0.000 0.000 0.213 276 T C 1.010 175.772 174.700 0.103 0.000 0.897 276 T CA 0.360 62.537 62.100 0.129 0.000 1.533 276 T CB -0.382 68.605 68.868 0.198 0.000 1.504 276 T HN 0.674 nan 8.240 nan 0.000 0.446 277 G N 1.192 110.044 108.800 0.086 0.000 2.494 277 G HA2 0.510 4.470 3.960 0.000 0.000 0.270 277 G HA3 0.510 4.470 3.960 0.000 0.000 0.270 277 G C -0.781 174.178 174.900 0.099 0.000 1.423 277 G CA -0.328 44.816 45.100 0.073 0.000 1.055 277 G HN 0.471 nan 8.290 nan 0.000 0.536 278 T N -1.274 113.357 114.554 0.128 0.000 2.907 278 T HA 0.490 4.840 4.350 0.000 0.000 0.292 278 T C -0.868 173.897 174.700 0.108 0.000 1.043 278 T CA -0.423 61.774 62.100 0.161 0.000 1.003 278 T CB 2.170 71.240 68.868 0.336 0.000 1.084 278 T HN 0.276 nan 8.240 nan 0.000 0.483 279 V N 3.388 123.362 119.914 0.099 0.000 2.347 279 V HA 0.295 4.415 4.120 0.000 0.000 0.280 279 V C 0.816 176.955 176.094 0.075 0.000 1.021 279 V CA -0.337 62.000 62.300 0.063 0.000 0.847 279 V CB 0.834 32.686 31.823 0.048 0.000 0.990 279 V HN 0.791 nan 8.190 nan 0.000 0.444 280 L N 4.022 125.275 121.223 0.051 0.000 2.056 280 L HA 0.389 4.729 4.340 0.000 0.000 0.202 280 L C 0.944 177.845 176.870 0.052 0.000 1.086 280 L CA 1.288 56.161 54.840 0.054 0.000 0.758 280 L CB -0.110 41.964 42.059 0.024 0.000 0.912 280 L HN 0.712 nan 8.230 nan 0.000 0.446 281 A N -1.123 121.725 122.820 0.047 0.000 2.587 281 A HA 0.802 5.122 4.320 0.000 0.000 0.293 281 A C -1.556 176.055 177.584 0.045 0.000 1.087 281 A CA -0.001 52.065 52.037 0.047 0.000 0.692 281 A CB 1.726 20.765 19.000 0.065 0.000 1.291 281 A HN 0.206 nan 8.150 nan 0.000 0.407 282 A N 0.022 122.869 122.820 0.044 0.000 2.515 282 A HA 0.766 5.086 4.320 0.000 0.000 0.298 282 A C -1.572 176.042 177.584 0.050 0.000 1.059 282 A CA -0.495 51.568 52.037 0.043 0.000 0.698 282 A CB 1.652 20.673 19.000 0.035 0.000 1.289 282 A HN 1.626 nan 8.150 nan 0.000 0.404 283 V N 2.125 122.070 119.914 0.051 0.000 2.577 283 V HA 0.321 4.441 4.120 0.000 0.000 0.303 283 V C -0.462 175.661 176.094 0.048 0.000 1.042 283 V CA -0.719 61.614 62.300 0.056 0.000 0.872 283 V CB 2.117 33.981 31.823 0.069 0.000 0.998 283 V HN 0.895 nan 8.190 nan 0.000 0.423 284 K N 5.527 125.955 120.400 0.047 0.000 2.349 284 K HA 0.453 4.773 4.320 0.000 0.000 0.289 284 K C -0.245 176.382 176.600 0.045 0.000 1.064 284 K CA 0.007 56.319 56.287 0.043 0.000 0.947 284 K CB 0.486 33.010 32.500 0.040 0.000 1.007 284 K HN 0.470 nan 8.250 nan 0.000 0.478 285 L N 2.005 123.254 121.223 0.042 0.000 2.600 285 L HA 0.118 4.458 4.340 0.000 0.000 0.221 285 L C 1.754 178.646 176.870 0.038 0.000 1.197 285 L CA -0.421 54.444 54.840 0.041 0.000 0.838 285 L CB 0.239 42.321 42.059 0.038 0.000 1.474 285 L HN 0.647 nan 8.230 nan 0.000 0.514 286 E N 0.133 120.355 120.200 0.035 0.000 2.000 286 E HA -0.239 4.111 4.350 0.000 0.000 0.199 286 E C 1.431 178.049 176.600 0.030 0.000 1.011 286 E CA 1.843 58.262 56.400 0.031 0.000 0.836 286 E CB -0.110 29.607 29.700 0.028 0.000 0.778 286 E HN 0.632 nan 8.360 nan 0.000 0.462 287 D N -0.934 119.485 120.400 0.030 0.000 3.691 287 D HA -0.309 4.331 4.640 0.000 0.000 0.228 287 D C 1.526 177.844 176.300 0.030 0.000 1.236 287 D CA 2.108 56.126 54.000 0.030 0.000 0.888 287 D CB -0.658 40.164 40.800 0.036 0.000 0.969 287 D HN 0.538 nan 8.370 nan 0.000 0.560 288 G N -1.487 107.332 108.800 0.033 0.000 2.227 288 G HA2 -0.179 3.781 3.960 0.000 0.000 0.168 288 G HA3 -0.179 3.781 3.960 0.000 0.000 0.168 288 G C 0.007 174.930 174.900 0.039 0.000 1.006 288 G CA -0.092 45.027 45.100 0.033 0.000 0.684 288 G HN 0.234 nan 8.290 nan 0.000 0.489 289 Q N 0.671 120.497 119.800 0.042 0.000 2.354 289 Q HA 0.572 4.912 4.340 0.000 0.000 0.244 289 Q C 0.682 176.709 176.000 0.044 0.000 0.969 289 Q CA 0.070 55.902 55.803 0.049 0.000 0.885 289 Q CB 2.007 30.777 28.738 0.054 0.000 1.241 289 Q HN 0.788 nan 8.270 nan 0.000 0.461 290 V N -1.338 118.603 119.914 0.044 0.000 3.103 290 V HA 0.750 4.870 4.120 0.000 0.000 0.318 290 V C -0.062 176.050 176.094 0.029 0.000 1.114 290 V CA -1.034 61.289 62.300 0.038 0.000 1.020 290 V CB 1.998 33.843 31.823 0.036 0.000 1.085 290 V HN 0.441 nan 8.190 nan 0.000 0.446 291 V N 1.397 121.327 119.914 0.026 0.000 2.588 291 V HA 0.631 4.751 4.120 0.000 0.000 0.304 291 V C -0.533 175.571 176.094 0.016 0.000 1.042 291 V CA -0.358 61.950 62.300 0.014 0.000 0.877 291 V CB 1.992 33.827 31.823 0.020 0.000 0.996 291 V HN 0.770 nan 8.190 nan 0.000 0.425 292 V N 4.329 124.243 119.914 0.001 0.000 2.680 292 V HA 0.555 4.675 4.120 0.000 0.000 0.309 292 V C -0.401 175.695 176.094 0.004 0.000 1.052 292 V CA -0.783 61.520 62.300 0.005 0.000 0.908 292 V CB 1.773 33.594 31.823 -0.003 0.000 1.001 292 V HN 0.931 nan 8.190 nan 0.000 0.431 293 Q N 3.177 122.988 119.800 0.019 0.000 2.325 293 Q HA 0.742 5.082 4.340 0.000 0.000 0.262 293 Q C -1.078 174.928 176.000 0.011 0.000 0.968 293 Q CA -0.473 55.344 55.803 0.022 0.000 0.877 293 Q CB 1.926 30.689 28.738 0.041 0.000 1.253 293 Q HN 0.854 nan 8.270 nan 0.000 0.448 294 V N 0.858 120.781 119.914 0.015 0.000 3.130 294 V HA 0.779 4.899 4.120 0.000 0.000 0.310 294 V C -0.677 175.432 176.094 0.025 0.000 1.158 294 V CA -0.867 61.437 62.300 0.006 0.000 1.029 294 V CB 1.659 33.459 31.823 -0.038 0.000 1.057 294 V HN 0.603 nan 8.190 nan 0.000 0.436 298 N N -0.587 118.309 118.700 0.327 0.000 2.585 298 N HA -0.079 4.661 4.740 0.000 0.000 0.188 298 N C -0.417 175.324 175.510 0.386 0.000 1.102 298 N CA 0.953 54.208 53.050 0.342 0.000 0.920 298 N CB -0.056 38.499 38.487 0.114 0.000 0.963 298 N HN 0.554 nan 8.380 nan 0.000 0.447 302 P HA -0.047 nan 4.420 nan 0.000 0.304 302 P C -0.376 176.943 177.300 0.032 0.000 1.487 302 P CA 1.000 64.132 63.100 0.053 0.000 0.753 302 P CB -0.065 31.667 31.700 0.053 0.000 1.663 303 D N -2.102 118.302 120.400 0.008 0.000 2.559 303 D HA 0.028 4.668 4.640 0.000 0.000 0.296 303 D C 0.418 176.683 176.300 -0.057 0.000 1.118 303 D CA 0.515 54.499 54.000 -0.025 0.000 0.967 303 D CB 0.180 40.953 40.800 -0.046 0.000 1.607 303 D HN 0.049 nan 8.370 nan 0.000 0.493 304 S N 1.259 116.907 115.700 -0.088 0.000 2.584 304 S HA 0.328 4.798 4.470 0.000 0.000 0.270 304 S C 0.350 174.729 174.600 -0.368 0.000 1.346 304 S CA -0.243 57.789 58.200 -0.280 0.000 1.018 304 S CB 1.238 64.218 63.200 -0.366 0.000 0.899 304 S HN 0.089 nan 8.310 nan 0.000 0.542 305 I N 1.268 121.441 120.570 -0.662 0.000 2.608 305 I HA 0.598 4.768 4.170 0.000 0.000 0.295 305 I C -0.793 174.824 176.117 -0.834 0.000 1.049 305 I CA -0.682 60.343 61.300 -0.457 0.000 1.063 305 I CB 1.319 39.196 38.000 -0.204 0.000 1.248 305 I HN 0.560 nan 8.210 nan 0.000 0.424 306 F N 3.237 123.181 119.950 -0.010 0.000 2.790 306 F HA 0.782 5.309 4.527 0.000 0.000 0.337 306 F C -0.035 175.767 175.800 0.003 0.000 1.163 306 F CA -0.961 57.031 58.000 -0.013 0.000 0.997 306 F CB 1.344 40.323 39.000 -0.035 0.000 1.437 306 F HN 0.423 nan 8.300 nan 0.000 0.512 307 R N -0.188 120.442 120.500 0.218 0.000 2.808 307 R HA 0.454 4.794 4.340 0.000 0.000 0.254 307 R C -2.220 174.141 176.300 0.101 0.000 1.145 307 R CA -0.681 55.497 56.100 0.130 0.000 1.066 307 R CB 0.492 30.842 30.300 0.084 0.000 1.268 307 R HN 0.483 nan 8.270 nan 0.000 0.447 308 V N 4.491 124.452 119.914 0.079 0.000 2.877 308 V HA -0.173 3.947 4.120 0.000 0.000 0.294 308 V C 2.154 178.281 176.094 0.054 0.000 1.280 308 V CA 0.664 62.999 62.300 0.060 0.000 1.372 308 V CB 0.035 31.886 31.823 0.046 0.000 0.867 308 V HN 0.851 nan 8.190 nan 0.000 0.513 309 R N 2.174 122.704 120.500 0.049 0.000 2.133 309 R HA -0.188 4.152 4.340 0.000 0.000 0.245 309 R C 1.054 177.373 176.300 0.033 0.000 1.137 309 R CA 2.229 58.354 56.100 0.041 0.000 0.947 309 R CB -0.083 30.237 30.300 0.034 0.000 0.865 309 R HN 0.803 nan 8.270 nan 0.000 0.437 310 D N 0.021 120.439 120.400 0.030 0.000 2.358 310 D HA 0.104 4.744 4.640 0.000 0.000 0.224 310 D C -0.498 175.818 176.300 0.026 0.000 1.123 310 D CA 0.272 54.287 54.000 0.025 0.000 0.833 310 D CB 0.133 40.945 40.800 0.021 0.000 0.946 310 D HN 0.187 nan 8.370 nan 0.000 0.505 311 D N -0.862 119.557 120.400 0.031 0.000 2.621 311 D HA 0.686 5.326 4.640 0.000 0.000 0.255 311 D C -0.569 175.750 176.300 0.032 0.000 1.122 311 D CA -0.809 53.210 54.000 0.032 0.000 1.096 311 D CB 1.633 42.455 40.800 0.037 0.000 1.282 311 D HN -0.132 nan 8.370 nan 0.000 0.619 312 A N 1.083 123.923 122.820 0.032 0.000 3.422 312 A HA 0.367 4.687 4.320 0.000 0.000 0.271 312 A C -1.260 176.342 177.584 0.030 0.000 1.104 312 A CA -0.635 51.419 52.037 0.029 0.000 0.899 312 A CB -0.396 18.617 19.000 0.021 0.000 1.309 312 A HN 0.491 nan 8.150 nan 0.000 0.580 313 N N -0.490 118.234 118.700 0.040 0.000 2.494 313 N HA 0.268 5.008 4.740 0.000 0.000 0.270 313 N C -0.751 174.794 175.510 0.058 0.000 1.285 313 N CA -0.873 52.203 53.050 0.044 0.000 0.812 313 N CB 1.284 39.799 38.487 0.046 0.000 1.557 313 N HN -0.041 nan 8.380 nan 0.000 0.487 314 T N 1.686 116.273 114.554 0.056 0.000 2.972 314 T HA 0.069 4.419 4.350 0.000 0.000 0.245 314 T C 0.142 174.929 174.700 0.145 0.000 0.977 314 T CA 0.252 62.396 62.100 0.074 0.000 1.266 314 T CB -0.997 67.898 68.868 0.046 0.000 0.985 314 T HN 0.164 nan 8.240 nan 0.000 0.605 315 L N 6.711 128.032 121.223 0.163 0.000 2.290 315 L HA 0.421 4.761 4.340 0.000 0.000 0.284 315 L C 1.142 178.195 176.870 0.305 0.000 1.078 315 L CA -0.805 54.164 54.840 0.215 0.000 0.815 315 L CB 0.487 42.658 42.059 0.188 0.000 1.162 315 L HN 0.695 nan 8.230 nan 0.000 0.435 316 H N 3.250 122.399 119.070 0.133 0.000 3.513 316 H HA 0.614 5.170 4.556 0.000 0.000 0.278 316 H C -0.951 174.459 175.328 0.138 0.000 1.683 316 H CA -1.071 55.063 56.048 0.144 0.000 1.552 316 H CB 1.708 31.512 29.762 0.070 0.000 1.474 316 H HN 0.353 nan 8.280 nan 0.000 0.870 317 I N 1.400 121.977 120.570 0.011 0.000 2.447 317 I HA 0.134 4.304 4.170 0.000 0.000 0.287 317 I C -0.667 175.451 176.117 0.002 0.000 1.023 317 I CA -0.482 60.810 61.300 -0.013 0.000 1.083 317 I CB 1.848 39.890 38.000 0.070 0.000 1.245 317 I HN 0.383 nan 8.210 nan 0.000 0.434 318 E N 7.813 127.986 120.200 -0.045 0.000 2.191 318 E HA 0.372 4.722 4.350 0.000 0.000 0.278 318 E C -2.387 174.233 176.600 0.034 0.000 0.972 318 E CA -1.896 54.506 56.400 0.004 0.000 0.804 318 E CB 1.084 30.764 29.700 -0.034 0.000 1.110 318 E HN 0.248 nan 8.360 nan 0.000 0.394 319 P HA 0.051 nan 4.420 nan 0.000 0.267 319 P C 0.102 177.343 177.300 -0.098 0.000 1.209 319 P CA 0.060 63.154 63.100 -0.009 0.000 0.763 319 P CB 0.563 32.258 31.700 -0.008 0.000 0.816 320 L N 6.412 127.509 121.223 -0.211 0.000 2.540 320 L HA 0.005 4.345 4.340 0.000 0.000 0.276 320 L C -0.640 176.005 176.870 -0.374 0.000 1.212 320 L CA -1.087 53.503 54.840 -0.416 0.000 0.893 320 L CB -0.070 41.521 42.059 -0.780 0.000 1.138 320 L HN 0.324 nan 8.230 nan 0.000 0.491 321 P HA -0.032 nan 4.420 nan 0.000 0.245 321 P C -0.899 176.339 177.300 -0.104 0.000 1.212 321 P CA 0.658 63.676 63.100 -0.138 0.000 0.774 321 P CB -0.100 31.569 31.700 -0.051 0.000 0.999 322 Y N -2.370 117.840 120.300 -0.149 0.000 2.545 322 Y HA 0.682 5.232 4.550 0.000 0.000 0.348 322 Y C 0.086 175.905 175.900 -0.135 0.000 1.002 322 Y CA -2.116 55.891 58.100 -0.156 0.000 1.039 322 Y CB 0.575 38.910 38.460 -0.208 0.000 1.271 322 Y HN -0.254 nan 8.280 nan 0.000 0.467 323 S N 3.007 118.741 115.700 0.057 0.000 2.528 323 S HA 0.237 4.707 4.470 0.000 0.000 0.277 323 S C 0.071 174.694 174.600 0.039 0.000 1.297 323 S CA -0.713 57.483 58.200 -0.006 0.000 1.052 323 S CB 0.261 63.461 63.200 0.000 0.000 0.917 323 S HN 0.882 nan 8.310 nan 0.000 0.492 324 L N 2.602 123.799 121.223 -0.044 0.000 2.737 324 L HA 0.352 4.692 4.340 0.000 0.000 0.236 324 L C 0.486 177.339 176.870 -0.029 0.000 1.219 324 L CA 0.180 55.000 54.840 -0.033 0.000 1.021 324 L CB -0.543 41.443 42.059 -0.121 0.000 1.291 324 L HN 0.732 nan 8.230 nan 0.000 0.470 325 E N 0.000 120.191 120.200 -0.016 0.000 2.725 325 E HA 0.000 4.350 4.350 0.000 0.000 0.291 325 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 325 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 325 E HN 0.000 nan 8.360 nan 0.000 0.440