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 2nze_1_B DATA FIRST_RESID 6 DATA SEQUENCE KTVIKNETGT ISISQLNKNV WVHTELGXXX XXAVPSNGLV LNTSKGLVLV DATA SEQUENCE DSSWDDKLTK ELIEMVEKKF QKRVTDVIIT HAHADHIGGI KTLKERGIKA DATA SEQUENCE HSTALTAELA KKNGYEEPLG DLQTVTNLKF GNMKVETFYP GKGHTEDNIV DATA SEQUENCE VWLPQYNILV GGSLVKSTSA KDLGNVADAY VNEWSTSIEN VLKRYRNINA DATA SEQUENCE VVPGHGEVGD KGLLLHTLDL LK 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.548 176.600 -0.087 0.000 0.988 6 K CA 0.000 56.226 56.287 -0.102 0.000 0.838 6 K CB 0.000 32.440 32.500 -0.100 0.000 1.064 7 T N 1.459 115.926 114.554 -0.145 0.000 2.807 7 T HA 0.507 4.857 4.350 -0.000 0.000 0.279 7 T C -1.087 173.616 174.700 0.005 0.000 0.993 7 T CA -0.651 61.419 62.100 -0.050 0.000 0.970 7 T CB 1.468 70.339 68.868 0.004 0.000 0.950 7 T HN 0.366 nan 8.240 nan 0.000 0.441 8 V N 4.680 124.656 119.914 0.104 0.000 2.443 8 V HA 0.482 4.602 4.120 -0.000 0.000 0.293 8 V C -0.331 175.868 176.094 0.175 0.000 1.021 8 V CA -0.810 61.587 62.300 0.161 0.000 0.848 8 V CB 1.473 33.349 31.823 0.089 0.000 0.998 8 V HN 0.813 nan 8.190 nan 0.000 0.424 9 I N 5.054 125.760 120.570 0.227 0.000 2.385 9 I HA 0.511 4.681 4.170 -0.000 0.000 0.294 9 I C 0.148 176.314 176.117 0.082 0.000 0.988 9 I CA -0.252 61.114 61.300 0.110 0.000 1.265 9 I CB 1.246 39.264 38.000 0.030 0.000 1.388 9 I HN 0.516 nan 8.210 nan 0.000 0.480 10 K N 4.161 124.589 120.400 0.047 0.000 2.443 10 K HA 0.404 4.723 4.320 -0.000 0.000 0.251 10 K C -1.008 175.603 176.600 0.018 0.000 0.972 10 K CA -1.071 55.241 56.287 0.041 0.000 0.833 10 K CB 1.758 34.285 32.500 0.043 0.000 1.317 10 K HN 0.588 nan 8.250 nan 0.000 0.441 11 N N 0.241 118.951 118.700 0.018 0.000 2.327 11 N HA -0.013 4.727 4.740 -0.000 0.000 0.257 11 N C 0.436 175.951 175.510 0.008 0.000 1.281 11 N CA 0.017 53.071 53.050 0.007 0.000 0.942 11 N CB 0.342 38.832 38.487 0.006 0.000 1.199 11 N HN 0.581 nan 8.380 nan 0.000 0.532 12 E N -1.363 118.838 120.200 0.002 0.000 2.150 12 E HA -0.138 4.211 4.350 -0.000 0.000 0.193 12 E C 1.148 177.750 176.600 0.004 0.000 0.985 12 E CA 1.800 58.201 56.400 0.002 0.000 0.814 12 E CB -0.241 29.458 29.700 -0.002 0.000 0.752 12 E HN 0.871 nan 8.360 nan 0.000 0.466 13 T N -3.002 111.554 114.554 0.003 0.000 3.067 13 T HA 0.150 4.500 4.350 -0.000 0.000 0.261 13 T C 1.612 176.316 174.700 0.008 0.000 1.110 13 T CA 0.503 62.604 62.100 0.002 0.000 1.113 13 T CB 0.356 69.223 68.868 -0.002 0.000 0.917 13 T HN 0.270 nan 8.240 nan 0.000 0.499 14 G N 1.425 110.234 108.800 0.016 0.000 2.148 14 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.254 14 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.254 14 G C 0.922 175.841 174.900 0.032 0.000 0.981 14 G CA 0.918 46.033 45.100 0.026 0.000 0.670 14 G HN 0.940 nan 8.290 nan 0.000 0.528 15 T N -1.888 112.681 114.554 0.025 0.000 3.085 15 T HA 0.511 4.861 4.350 -0.000 0.000 0.263 15 T C 0.916 175.654 174.700 0.063 0.000 1.127 15 T CA 0.997 63.114 62.100 0.029 0.000 1.103 15 T CB 0.367 69.239 68.868 0.006 0.000 0.921 15 T HN 0.584 nan 8.240 nan 0.000 0.510 16 I N 1.834 122.442 120.570 0.063 0.000 2.499 16 I HA 0.477 4.647 4.170 -0.000 0.000 0.288 16 I C -0.696 175.471 176.117 0.084 0.000 1.048 16 I CA -0.922 60.428 61.300 0.084 0.000 1.062 16 I CB 2.381 40.417 38.000 0.060 0.000 1.238 16 I HN 0.226 nan 8.210 nan 0.000 0.426 17 S N 6.962 122.732 115.700 0.117 0.000 2.569 17 S HA 0.830 5.300 4.470 -0.000 0.000 0.280 17 S C -0.820 173.886 174.600 0.177 0.000 1.111 17 S CA -0.763 57.512 58.200 0.125 0.000 0.887 17 S CB 2.252 65.521 63.200 0.116 0.000 1.095 17 S HN 0.590 nan 8.310 nan 0.000 0.476 18 I N -0.445 120.253 120.570 0.212 0.000 2.466 18 I HA 0.772 4.942 4.170 -0.000 0.000 0.289 18 I C -0.994 175.425 176.117 0.503 0.000 1.026 18 I CA -0.630 60.875 61.300 0.342 0.000 1.078 18 I CB 2.164 40.326 38.000 0.269 0.000 1.249 18 I HN 0.493 nan 8.210 nan 0.000 0.429 19 S N 5.172 121.128 115.700 0.426 0.000 2.498 19 S HA 0.328 4.798 4.470 -0.000 0.000 0.317 19 S C -0.518 174.041 174.600 -0.069 0.000 1.090 19 S CA -0.520 57.789 58.200 0.181 0.000 1.089 19 S CB 1.532 64.778 63.200 0.076 0.000 0.997 19 S HN 0.770 nan 8.310 nan 0.000 0.470 20 Q N 3.119 122.533 119.800 -0.643 0.000 2.313 20 Q HA 0.288 4.628 4.340 -0.000 0.000 0.266 20 Q C 0.200 175.833 176.000 -0.612 0.000 0.989 20 Q CA -0.057 54.960 55.803 -1.310 0.000 0.890 20 Q CB 0.423 28.121 28.738 -1.733 0.000 1.200 20 Q HN 0.736 nan 8.270 nan 0.000 0.396 21 L N 2.805 123.724 121.223 -0.507 0.000 2.362 21 L HA 0.184 4.524 4.340 -0.000 0.000 0.204 21 L C 0.220 176.921 176.870 -0.280 0.000 1.060 21 L CA 0.397 55.056 54.840 -0.301 0.000 0.827 21 L CB -0.037 41.885 42.059 -0.228 0.000 1.027 21 L HN 0.728 nan 8.230 nan 0.000 0.474 22 N N -2.827 115.680 118.700 -0.322 0.000 3.364 22 N HA 0.107 4.847 4.740 -0.000 0.000 0.294 22 N C 0.123 175.544 175.510 -0.148 0.000 1.562 22 N CA -0.832 52.099 53.050 -0.198 0.000 0.862 22 N CB 0.649 39.085 38.487 -0.086 0.000 1.691 22 N HN -0.277 nan 8.380 nan 0.000 0.572 23 K N -0.793 119.609 120.400 0.003 0.000 2.059 23 K HA -0.120 4.200 4.320 -0.000 0.000 0.212 23 K C -0.096 176.651 176.600 0.246 0.000 1.050 23 K CA 1.906 58.267 56.287 0.124 0.000 0.927 23 K CB -0.301 32.277 32.500 0.131 0.000 0.714 23 K HN 0.526 nan 8.250 nan 0.000 0.447 24 N N -0.275 118.506 118.700 0.134 0.000 2.200 24 N HA 0.097 4.837 4.740 -0.000 0.000 0.224 24 N C -1.254 174.278 175.510 0.037 0.000 1.179 24 N CA 0.041 53.160 53.050 0.114 0.000 0.877 24 N CB 1.562 40.094 38.487 0.075 0.000 1.072 24 N HN -0.111 nan 8.380 nan 0.000 0.519 25 V N 1.223 121.138 119.914 0.000 0.000 2.483 25 V HA 0.454 4.574 4.120 -0.000 0.000 0.297 25 V C -1.200 174.914 176.094 0.034 0.000 1.027 25 V CA -0.738 61.512 62.300 -0.083 0.000 0.855 25 V CB 1.530 33.097 31.823 -0.428 0.000 0.995 25 V HN 0.050 nan 8.190 nan 0.000 0.424 26 W N 2.698 123.942 121.300 -0.094 0.000 2.844 26 W HA 0.730 5.390 4.660 -0.000 0.000 0.340 26 W C -0.454 176.057 176.519 -0.013 0.000 1.093 26 W CA -0.872 56.471 57.345 -0.004 0.000 1.212 26 W CB 1.742 31.271 29.460 0.116 0.000 1.422 26 W HN 0.286 nan 8.180 nan 0.000 0.515 27 V N 2.734 122.766 119.914 0.198 0.000 2.546 27 V HA 0.209 4.328 4.120 -0.000 0.000 0.284 27 V C -0.023 176.191 176.094 0.200 0.000 1.050 27 V CA -0.498 61.864 62.300 0.103 0.000 0.981 27 V CB 0.413 32.256 31.823 0.034 0.000 0.990 27 V HN 0.592 nan 8.190 nan 0.000 0.474 28 H N 1.000 120.135 119.070 0.109 0.000 2.472 28 H HA 0.808 5.364 4.556 -0.000 0.000 0.338 28 H C -0.683 174.692 175.328 0.078 0.000 1.133 28 H CA -0.679 55.428 56.048 0.098 0.000 1.216 28 H CB 1.614 31.417 29.762 0.068 0.000 1.497 28 H HN 0.501 nan 8.280 nan 0.000 0.500 29 T N 3.432 118.124 114.554 0.230 0.000 2.921 29 T HA 0.394 4.744 4.350 -0.000 0.000 0.297 29 T C -1.005 173.827 174.700 0.220 0.000 1.013 29 T CA -0.858 61.345 62.100 0.171 0.000 0.990 29 T CB 1.410 70.355 68.868 0.129 0.000 1.023 29 T HN 0.725 nan 8.240 nan 0.000 0.447 30 E N 1.611 121.971 120.200 0.267 0.000 2.317 30 E HA 0.619 4.969 4.350 -0.000 0.000 0.270 30 E C -1.202 175.614 176.600 0.359 0.000 0.885 30 E CA -0.915 55.658 56.400 0.289 0.000 0.760 30 E CB 1.272 31.176 29.700 0.341 0.000 1.227 30 E HN 0.207 nan 8.360 nan 0.000 0.434 31 L N 2.219 123.535 121.223 0.156 0.000 2.290 31 L HA 0.478 4.818 4.340 -0.000 0.000 0.284 31 L C 0.971 177.643 176.870 -0.331 0.000 1.078 31 L CA 0.218 55.048 54.840 -0.016 0.000 0.815 31 L CB 0.707 42.739 42.059 -0.045 0.000 1.162 31 L HN 0.686 nan 8.230 nan 0.000 0.435 39 V N 4.007 123.795 119.914 -0.209 0.000 2.656 39 V HA 0.743 4.863 4.120 -0.000 0.000 0.307 39 V C -2.276 173.851 176.094 0.055 0.000 1.051 39 V CA -1.559 60.681 62.300 -0.099 0.000 0.893 39 V CB 2.301 34.074 31.823 -0.083 0.000 0.999 39 V HN 0.825 nan 8.190 nan 0.000 0.426 40 P HA 0.445 nan 4.420 nan 0.000 0.281 40 P C -0.977 176.520 177.300 0.328 0.000 1.264 40 P CA -0.592 62.650 63.100 0.237 0.000 0.824 40 P CB 1.696 33.497 31.700 0.168 0.000 1.092 41 S N 1.063 116.945 115.700 0.304 0.000 2.548 41 S HA 0.464 4.933 4.470 -0.000 0.000 0.276 41 S C -0.934 173.669 174.600 0.005 0.000 1.129 41 S CA -0.706 57.533 58.200 0.065 0.000 0.931 41 S CB 0.299 63.278 63.200 -0.367 0.000 1.068 41 S HN 0.269 nan 8.310 nan 0.000 0.480 42 N N 1.738 120.418 118.700 -0.033 0.000 2.492 42 N HA 0.727 5.467 4.740 -0.000 0.000 0.289 42 N C 0.204 175.532 175.510 -0.304 0.000 1.133 42 N CA -0.233 52.742 53.050 -0.124 0.000 0.961 42 N CB 1.696 40.155 38.487 -0.047 0.000 1.186 42 N HN 0.793 nan 8.380 nan 0.000 0.493 43 G N -0.317 108.084 108.800 -0.666 0.000 2.975 43 G HA2 0.652 4.612 3.960 -0.000 0.000 0.291 43 G HA3 0.652 4.612 3.960 -0.000 0.000 0.291 43 G C -1.688 172.910 174.900 -0.505 0.000 1.334 43 G CA -0.182 44.471 45.100 -0.745 0.000 0.843 43 G HN 0.357 nan 8.290 nan 0.000 0.548 44 L N -0.697 120.414 121.223 -0.187 0.000 2.354 44 L HA 0.801 5.141 4.340 -0.000 0.000 0.264 44 L C -0.667 176.298 176.870 0.157 0.000 1.008 44 L CA -0.841 53.999 54.840 -0.000 0.000 0.819 44 L CB 2.436 44.478 42.059 -0.027 0.000 1.339 44 L HN 0.344 nan 8.230 nan 0.000 0.420 45 V N 4.017 124.005 119.914 0.123 0.000 2.487 45 V HA 0.535 4.655 4.120 -0.000 0.000 0.298 45 V C -0.627 175.408 176.094 -0.099 0.000 1.028 45 V CA -0.609 61.699 62.300 0.012 0.000 0.860 45 V CB 1.708 33.545 31.823 0.025 0.000 0.991 45 V HN 0.483 nan 8.190 nan 0.000 0.427 46 L N 3.853 124.951 121.223 -0.207 0.000 2.333 46 L HA 0.567 4.907 4.340 -0.000 0.000 0.280 46 L C -0.318 176.351 176.870 -0.336 0.000 1.004 46 L CA -0.543 54.162 54.840 -0.226 0.000 0.820 46 L CB 1.884 43.828 42.059 -0.191 0.000 1.247 46 L HN 0.556 nan 8.230 nan 0.000 0.416 47 N N 2.266 120.750 118.700 -0.360 0.000 2.462 47 N HA 0.301 5.041 4.740 -0.000 0.000 0.242 47 N C -0.609 174.802 175.510 -0.166 0.000 1.010 47 N CA -0.146 52.658 53.050 -0.410 0.000 0.939 47 N CB 1.016 39.187 38.487 -0.526 0.000 1.127 47 N HN 0.712 nan 8.380 nan 0.000 0.509 48 T N -0.335 114.142 114.554 -0.128 0.000 2.924 48 T HA 0.323 4.673 4.350 -0.000 0.000 0.291 48 T C 1.251 175.951 174.700 0.000 0.000 1.045 48 T CA -0.346 61.739 62.100 -0.025 0.000 1.015 48 T CB 0.882 69.761 68.868 0.018 0.000 1.103 48 T HN 0.302 nan 8.240 nan 0.000 0.496 49 S N 0.922 116.643 115.700 0.036 0.000 2.469 49 S HA -0.156 4.314 4.470 -0.000 0.000 0.238 49 S C 1.535 176.161 174.600 0.044 0.000 0.998 49 S CA 1.130 59.353 58.200 0.038 0.000 0.957 49 S CB -0.725 62.500 63.200 0.042 0.000 0.764 49 S HN 0.966 nan 8.310 nan 0.000 0.514 50 K N 0.840 121.280 120.400 0.067 0.000 2.374 50 K HA 0.491 4.811 4.320 -0.000 0.000 0.196 50 K C 0.770 177.401 176.600 0.051 0.000 1.023 50 K CA 0.287 56.623 56.287 0.082 0.000 1.103 50 K CB 0.062 32.652 32.500 0.150 0.000 0.848 50 K HN 0.469 nan 8.250 nan 0.000 0.528 51 G N 0.512 109.314 108.800 0.003 0.000 2.361 51 G HA2 0.044 4.003 3.960 -0.000 0.000 0.331 51 G HA3 0.044 4.003 3.960 -0.000 0.000 0.331 51 G C -1.653 173.176 174.900 -0.118 0.000 1.324 51 G CA -1.033 44.043 45.100 -0.039 0.000 0.984 51 G HN 0.061 nan 8.290 nan 0.000 0.586 52 L N -0.058 121.079 121.223 -0.144 0.000 2.349 52 L HA 0.603 4.943 4.340 -0.000 0.000 0.275 52 L C 0.229 176.948 176.870 -0.251 0.000 1.115 52 L CA -0.894 53.809 54.840 -0.227 0.000 0.820 52 L CB 1.387 43.324 42.059 -0.204 0.000 1.135 52 L HN 0.374 nan 8.230 nan 0.000 0.445 53 V N 4.770 124.486 119.914 -0.330 0.000 2.448 53 V HA 0.427 4.547 4.120 -0.000 0.000 0.295 53 V C 0.080 176.029 176.094 -0.240 0.000 1.025 53 V CA -0.505 61.556 62.300 -0.399 0.000 0.859 53 V CB 1.849 33.197 31.823 -0.792 0.000 0.988 53 V HN 0.508 nan 8.190 nan 0.000 0.431 54 L N 4.570 125.706 121.223 -0.145 0.000 2.334 54 L HA 0.647 4.986 4.340 -0.000 0.000 0.275 54 L C -0.481 176.390 176.870 0.003 0.000 1.036 54 L CA -0.957 53.863 54.840 -0.033 0.000 0.807 54 L CB 1.957 44.008 42.059 -0.013 0.000 1.231 54 L HN 0.315 nan 8.230 nan 0.000 0.438 55 V N 1.764 121.713 119.914 0.059 0.000 2.350 55 V HA 0.306 4.426 4.120 -0.000 0.000 0.276 55 V C -0.653 175.516 176.094 0.124 0.000 1.028 55 V CA -0.441 61.895 62.300 0.060 0.000 0.860 55 V CB 0.858 32.697 31.823 0.027 0.000 0.990 55 V HN 0.815 nan 8.190 nan 0.000 0.453 56 D N 2.335 122.800 120.400 0.110 0.000 10.739 56 D HA -0.137 4.502 4.640 -0.000 0.000 0.334 56 D C 0.309 176.692 176.300 0.138 0.000 3.121 56 D CA 1.019 55.082 54.000 0.105 0.000 2.717 56 D CB 0.036 40.881 40.800 0.074 0.000 1.202 56 D HN 0.807 nan 8.370 nan 0.000 0.937 57 S N 0.440 116.148 115.700 0.014 0.000 2.481 57 S HA 0.657 5.126 4.470 -0.000 0.000 0.267 57 S C 0.605 175.181 174.600 -0.040 0.000 1.174 57 S CA 0.298 58.473 58.200 -0.042 0.000 1.027 57 S CB 1.816 64.976 63.200 -0.067 0.000 1.117 57 S HN 0.563 nan 8.310 nan 0.000 0.495 58 S N -1.736 113.922 115.700 -0.069 0.000 2.776 58 S HA 0.423 4.893 4.470 -0.000 0.000 0.306 58 S C 0.455 175.006 174.600 -0.081 0.000 1.114 58 S CA -0.728 57.437 58.200 -0.059 0.000 0.973 58 S CB -0.161 63.080 63.200 0.067 0.000 1.250 58 S HN 0.727 nan 8.310 nan 0.000 0.549 59 W N 1.554 122.834 121.300 -0.033 0.000 2.374 59 W HA 0.053 4.713 4.660 -0.000 0.000 0.288 59 W C 0.657 177.182 176.519 0.010 0.000 1.218 59 W CA 1.071 58.404 57.345 -0.021 0.000 1.245 59 W CB -0.154 29.301 29.460 -0.008 0.000 1.126 59 W HN 0.750 nan 8.180 nan 0.000 0.545 60 D N -3.926 116.620 120.400 0.243 0.000 2.768 60 D HA 0.021 4.661 4.640 -0.000 0.000 0.327 60 D C 0.382 176.744 176.300 0.103 0.000 1.302 60 D CA -0.543 53.557 54.000 0.166 0.000 0.897 60 D CB 0.162 41.059 40.800 0.161 0.000 1.420 60 D HN -0.299 nan 8.370 nan 0.000 0.494 61 D N -0.201 120.250 120.400 0.084 0.000 2.117 61 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 61 D C 1.502 177.825 176.300 0.039 0.000 0.982 61 D CA 1.007 55.039 54.000 0.053 0.000 0.828 61 D CB 0.188 41.018 40.800 0.050 0.000 0.967 61 D HN 0.363 nan 8.370 nan 0.000 0.464 62 K N 0.461 120.887 120.400 0.043 0.000 2.044 62 K HA -0.109 4.211 4.320 -0.000 0.000 0.210 62 K C 2.348 178.966 176.600 0.030 0.000 1.049 62 K CA 0.790 57.095 56.287 0.030 0.000 0.927 62 K CB -0.147 32.369 32.500 0.026 0.000 0.713 62 K HN 0.139 nan 8.250 nan 0.000 0.443 63 L N 0.222 121.477 121.223 0.053 0.000 2.131 63 L HA -0.122 4.218 4.340 -0.000 0.000 0.206 63 L C 2.387 179.277 176.870 0.033 0.000 1.087 63 L CA 0.986 55.863 54.840 0.061 0.000 0.767 63 L CB -0.439 41.698 42.059 0.129 0.000 0.917 63 L HN 0.207 nan 8.230 nan 0.000 0.441 64 T N -0.467 114.102 114.554 0.025 0.000 2.708 64 T HA -0.239 4.111 4.350 -0.000 0.000 0.266 64 T C 1.910 176.591 174.700 -0.033 0.000 1.037 64 T CA 1.457 63.545 62.100 -0.021 0.000 1.146 64 T CB -0.072 68.786 68.868 -0.017 0.000 0.865 64 T HN 0.221 nan 8.240 nan 0.000 0.435 65 K N 0.943 121.335 120.400 -0.013 0.000 2.063 65 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 65 K C 2.343 178.929 176.600 -0.023 0.000 1.048 65 K CA 1.650 57.926 56.287 -0.017 0.000 0.928 65 K CB -0.085 32.411 32.500 -0.006 0.000 0.713 65 K HN 0.401 nan 8.250 nan 0.000 0.442 66 E N 0.326 120.517 120.200 -0.015 0.000 2.072 66 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 66 E C 2.068 178.649 176.600 -0.032 0.000 0.985 66 E CA 0.958 57.348 56.400 -0.017 0.000 0.801 66 E CB -0.079 29.619 29.700 -0.004 0.000 0.750 66 E HN 0.267 nan 8.360 nan 0.000 0.452 67 L N 1.135 122.331 121.223 -0.044 0.000 2.012 67 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 67 L C 2.097 178.911 176.870 -0.093 0.000 1.073 67 L CA 1.692 56.482 54.840 -0.083 0.000 0.748 67 L CB -0.470 41.495 42.059 -0.156 0.000 0.891 67 L HN 0.244 nan 8.230 nan 0.000 0.431 68 I N -0.385 120.133 120.570 -0.087 0.000 2.163 68 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 68 I C 2.469 178.556 176.117 -0.050 0.000 1.085 68 I CA 1.724 62.981 61.300 -0.071 0.000 1.347 68 I CB -0.425 37.539 38.000 -0.059 0.000 1.044 68 I HN 0.380 nan 8.210 nan 0.000 0.408 69 E N 0.362 120.536 120.200 -0.044 0.000 2.085 69 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 69 E C 2.191 178.761 176.600 -0.050 0.000 0.994 69 E CA 1.711 58.087 56.400 -0.039 0.000 0.801 69 E CB -0.214 29.467 29.700 -0.032 0.000 0.743 69 E HN 0.483 nan 8.360 nan 0.000 0.453 70 M N 1.075 120.641 119.600 -0.056 0.000 2.080 70 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 70 M C 2.428 178.667 176.300 -0.103 0.000 1.068 70 M CA 1.857 57.111 55.300 -0.077 0.000 1.109 70 M CB -0.068 32.494 32.600 -0.064 0.000 1.342 70 M HN 0.148 nan 8.290 nan 0.000 0.405 71 V N -2.048 117.832 119.914 -0.057 0.000 2.453 71 V HA -0.141 3.979 4.120 -0.000 0.000 0.247 71 V C 1.752 177.892 176.094 0.077 0.000 1.048 71 V CA 1.884 64.201 62.300 0.028 0.000 1.049 71 V CB -1.290 30.583 31.823 0.083 0.000 0.672 71 V HN 0.538 nan 8.190 nan 0.000 0.457 72 E N 0.838 121.045 120.200 0.012 0.000 2.077 72 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 72 E C 2.226 178.811 176.600 -0.025 0.000 0.989 72 E CA 1.615 58.022 56.400 0.011 0.000 0.800 72 E CB -0.175 29.518 29.700 -0.011 0.000 0.746 72 E HN 0.719 nan 8.360 nan 0.000 0.452 73 K N 1.456 121.815 120.400 -0.068 0.000 2.002 73 K HA -0.244 4.075 4.320 -0.000 0.000 0.209 73 K C 2.197 178.695 176.600 -0.170 0.000 1.048 73 K CA 1.643 57.872 56.287 -0.097 0.000 0.930 73 K CB 0.004 32.447 32.500 -0.094 0.000 0.714 73 K HN -0.174 nan 8.250 nan 0.000 0.438 74 K N 0.430 120.650 120.400 -0.300 0.000 2.032 74 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 74 K C 1.545 177.773 176.600 -0.620 0.000 1.048 74 K CA 1.911 57.850 56.287 -0.580 0.000 0.927 74 K CB -0.380 31.513 32.500 -1.011 0.000 0.712 74 K HN 0.230 nan 8.250 nan 0.000 0.441 75 F N 0.751 120.596 119.950 -0.176 0.000 2.749 75 F HA 0.257 4.784 4.527 -0.000 0.000 0.300 75 F C 0.184 175.933 175.800 -0.086 0.000 1.103 75 F CA -0.037 57.878 58.000 -0.141 0.000 1.342 75 F CB 0.141 39.038 39.000 -0.172 0.000 1.098 75 F HN -0.014 nan 8.300 nan 0.000 0.586 76 Q N 1.359 121.183 119.800 0.040 0.000 2.463 76 Q HA -0.235 4.105 4.340 -0.000 0.000 0.299 76 Q C -0.288 175.736 176.000 0.039 0.000 1.353 76 Q CA 1.044 56.858 55.803 0.020 0.000 0.828 76 Q CB -1.798 26.943 28.738 0.005 0.000 1.157 76 Q HN 0.728 nan 8.270 nan 0.000 0.436 77 K N -1.928 118.502 120.400 0.050 0.000 2.579 77 K HA 0.681 5.001 4.320 -0.000 0.000 0.284 77 K C -0.642 175.966 176.600 0.013 0.000 0.990 77 K CA -1.203 55.100 56.287 0.028 0.000 0.880 77 K CB 1.521 34.036 32.500 0.025 0.000 1.488 77 K HN -0.153 nan 8.250 nan 0.000 0.425 78 R N 0.848 121.347 120.500 -0.002 0.000 2.459 78 R HA 0.300 4.640 4.340 -0.000 0.000 0.281 78 R C -0.357 175.925 176.300 -0.031 0.000 1.050 78 R CA -0.866 55.227 56.100 -0.012 0.000 1.055 78 R CB 1.237 31.532 30.300 -0.008 0.000 1.045 78 R HN 0.467 nan 8.270 nan 0.000 0.495 79 V N 2.867 122.757 119.914 -0.040 0.000 2.479 79 V HA -0.023 4.097 4.120 -0.000 0.000 0.281 79 V C 1.621 177.689 176.094 -0.043 0.000 1.031 79 V CA 0.704 62.967 62.300 -0.062 0.000 1.038 79 V CB 0.867 32.651 31.823 -0.065 0.000 0.981 79 V HN 0.973 nan 8.190 nan 0.000 0.478 80 T N 0.481 115.006 114.554 -0.049 0.000 3.018 80 T HA 0.227 4.577 4.350 -0.000 0.000 0.246 80 T C 0.160 174.874 174.700 0.023 0.000 1.026 80 T CA -0.024 62.074 62.100 -0.003 0.000 1.081 80 T CB 0.293 69.177 68.868 0.026 0.000 0.970 80 T HN 0.608 nan 8.240 nan 0.000 0.475 81 D N -0.072 120.319 120.400 -0.015 0.000 2.732 81 D HA 0.675 5.314 4.640 -0.000 0.000 0.229 81 D C -1.614 174.694 176.300 0.012 0.000 1.152 81 D CA -0.527 53.518 54.000 0.076 0.000 0.854 81 D CB 2.904 43.780 40.800 0.127 0.000 1.590 81 D HN 0.074 nan 8.370 nan 0.000 0.468 82 V N 1.821 121.810 119.914 0.125 0.000 2.709 82 V HA 0.455 4.574 4.120 -0.000 0.000 0.308 82 V C -0.578 175.614 176.094 0.163 0.000 1.062 82 V CA -0.723 61.621 62.300 0.074 0.000 0.901 82 V CB 1.871 33.710 31.823 0.027 0.000 1.003 82 V HN 0.492 nan 8.190 nan 0.000 0.425 83 I N 5.315 125.945 120.570 0.100 0.000 2.312 83 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 83 I C -0.523 175.644 176.117 0.083 0.000 1.008 83 I CA -0.409 60.961 61.300 0.116 0.000 1.226 83 I CB 1.210 39.257 38.000 0.079 0.000 1.371 83 I HN 0.336 nan 8.210 nan 0.000 0.468 84 I N 6.172 126.786 120.570 0.074 0.000 2.312 84 I HA 0.085 4.255 4.170 -0.000 0.000 0.291 84 I C 1.541 177.671 176.117 0.021 0.000 1.031 84 I CA 0.042 61.358 61.300 0.028 0.000 1.293 84 I CB 1.071 39.065 38.000 -0.010 0.000 1.403 84 I HN 0.650 nan 8.210 nan 0.000 0.484 85 T N 2.663 117.224 114.554 0.012 0.000 3.054 85 T HA 0.070 4.419 4.350 -0.000 0.000 0.259 85 T C 0.578 175.290 174.700 0.019 0.000 1.092 85 T CA 0.624 62.737 62.100 0.021 0.000 1.121 85 T CB 0.014 68.913 68.868 0.051 0.000 0.912 85 T HN 0.747 nan 8.240 nan 0.000 0.489 86 H N -1.688 117.252 119.070 -0.216 0.000 2.902 86 H HA 0.602 5.157 4.556 -0.000 0.000 0.297 86 H C -0.791 174.431 175.328 -0.176 0.000 1.406 86 H CA -0.474 55.438 56.048 -0.227 0.000 1.134 86 H CB 1.129 30.714 29.762 -0.295 0.000 1.833 86 H HN 0.028 nan 8.280 nan 0.000 0.527 87 A N 0.880 123.620 122.820 -0.134 0.000 2.532 87 A HA 0.196 4.516 4.320 -0.000 0.000 0.273 87 A C -0.218 177.369 177.584 0.006 0.000 1.342 87 A CA -0.281 51.699 52.037 -0.095 0.000 0.929 87 A CB -1.261 17.745 19.000 0.009 0.000 1.051 87 A HN 0.601 nan 8.150 nan 0.000 0.521 88 H N -2.173 116.839 119.070 -0.096 0.000 2.496 88 H HA 0.457 5.013 4.556 -0.000 0.000 0.342 88 H C 1.588 176.885 175.328 -0.053 0.000 1.170 88 H CA -0.476 55.608 56.048 0.059 0.000 1.274 88 H CB 1.626 31.531 29.762 0.238 0.000 1.538 88 H HN 0.264 nan 8.280 nan 0.000 0.542 89 A N 1.475 124.416 122.820 0.202 0.000 1.927 89 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 89 A C 1.680 179.166 177.584 -0.164 0.000 1.185 89 A CA 2.157 54.256 52.037 0.105 0.000 0.639 89 A CB -0.565 18.631 19.000 0.327 0.000 0.820 89 A HN 0.898 nan 8.150 nan 0.000 0.451 90 D N -1.477 118.646 120.400 -0.463 0.000 2.350 90 D HA -0.135 4.505 4.640 -0.000 0.000 0.216 90 D C 1.280 176.942 176.300 -1.062 0.000 0.968 90 D CA 1.362 54.623 54.000 -1.233 0.000 0.894 90 D CB -0.599 39.063 40.800 -1.896 0.000 0.909 90 D HN 0.735 nan 8.370 nan 0.000 0.520 91 H N -0.724 118.096 119.070 -0.416 0.000 2.594 91 H HA 0.342 4.898 4.556 -0.000 0.000 0.274 91 H C 1.430 176.592 175.328 -0.276 0.000 0.982 91 H CA -0.027 55.817 56.048 -0.340 0.000 1.228 91 H CB 1.458 30.945 29.762 -0.458 0.000 1.447 91 H HN 0.109 nan 8.280 nan 0.000 0.485 92 I N 1.067 121.492 120.570 -0.243 0.000 4.338 92 I HA 0.169 4.339 4.170 -0.000 0.000 0.329 92 I C 1.850 177.708 176.117 -0.430 0.000 1.378 92 I CA 0.092 61.197 61.300 -0.326 0.000 1.170 92 I CB 0.391 38.124 38.000 -0.445 0.000 1.206 92 I HN 0.105 nan 8.210 nan 0.000 0.432 93 G N 0.603 109.210 108.800 -0.322 0.000 2.479 93 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 93 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 93 G C 1.314 176.221 174.900 0.010 0.000 1.115 93 G CA 0.812 45.852 45.100 -0.100 0.000 0.757 93 G HN 0.512 nan 8.290 nan 0.000 0.560 94 G N 0.029 108.807 108.800 -0.038 0.000 3.371 94 G HA2 0.247 4.206 3.960 -0.000 0.000 0.248 94 G HA3 0.247 4.206 3.960 -0.000 0.000 0.248 94 G C 1.240 176.134 174.900 -0.010 0.000 1.161 94 G CA 0.050 45.149 45.100 -0.002 0.000 0.796 94 G HN 0.292 nan 8.290 nan 0.000 0.539 95 I N 0.709 121.264 120.570 -0.024 0.000 2.194 95 I HA -0.145 4.025 4.170 -0.000 0.000 0.246 95 I C 2.499 178.625 176.117 0.016 0.000 1.093 95 I CA 1.676 62.967 61.300 -0.014 0.000 1.355 95 I CB 0.038 38.026 38.000 -0.019 0.000 1.046 95 I HN 0.181 nan 8.210 nan 0.000 0.413 96 K N -0.521 119.906 120.400 0.044 0.000 2.032 96 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 96 K C 1.999 178.612 176.600 0.021 0.000 1.048 96 K CA 2.145 58.456 56.287 0.040 0.000 0.927 96 K CB -0.309 32.225 32.500 0.056 0.000 0.712 96 K HN 0.398 nan 8.250 nan 0.000 0.441 97 T N 2.099 116.664 114.554 0.017 0.000 2.684 97 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 97 T C 1.804 176.501 174.700 -0.005 0.000 1.036 97 T CA 1.484 63.587 62.100 0.005 0.000 1.148 97 T CB -0.166 68.703 68.868 0.001 0.000 0.863 97 T HN 0.172 nan 8.240 nan 0.000 0.436 98 L N 0.415 121.632 121.223 -0.010 0.000 2.017 98 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 98 L C 2.666 179.527 176.870 -0.014 0.000 1.073 98 L CA 1.544 56.374 54.840 -0.017 0.000 0.745 98 L CB -0.560 41.485 42.059 -0.022 0.000 0.894 98 L HN 0.227 nan 8.230 nan 0.000 0.432 99 K N 0.111 120.506 120.400 -0.008 0.000 2.097 99 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 99 K C 1.974 178.572 176.600 -0.004 0.000 1.050 99 K CA 1.193 57.476 56.287 -0.007 0.000 0.938 99 K CB -0.067 32.432 32.500 -0.001 0.000 0.718 99 K HN 0.343 nan 8.250 nan 0.000 0.442 100 E N 0.437 120.637 120.200 -0.000 0.000 2.204 100 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 100 E C 1.372 177.970 176.600 -0.003 0.000 0.989 100 E CA 0.812 57.212 56.400 0.000 0.000 0.824 100 E CB 0.165 29.867 29.700 0.003 0.000 0.756 100 E HN 0.209 nan 8.360 nan 0.000 0.477 101 R N -0.708 119.788 120.500 -0.006 0.000 2.359 101 R HA 0.149 4.489 4.340 -0.000 0.000 0.231 101 R C 0.849 177.144 176.300 -0.008 0.000 0.913 101 R CA 0.443 56.538 56.100 -0.008 0.000 1.075 101 R CB 0.824 31.116 30.300 -0.012 0.000 1.087 101 R HN 0.143 nan 8.270 nan 0.000 0.515 102 G N 1.861 110.656 108.800 -0.009 0.000 2.160 102 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.251 102 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.251 102 G C 0.121 175.014 174.900 -0.011 0.000 1.008 102 G CA -0.074 45.021 45.100 -0.009 0.000 0.724 102 G HN 0.271 nan 8.290 nan 0.000 0.514 103 I N 0.728 121.289 120.570 -0.016 0.000 2.395 103 I HA 0.237 4.407 4.170 -0.000 0.000 0.289 103 I C 0.472 176.569 176.117 -0.033 0.000 1.023 103 I CA -0.800 60.490 61.300 -0.017 0.000 1.350 103 I CB 0.940 38.928 38.000 -0.020 0.000 1.409 103 I HN -0.161 nan 8.210 nan 0.000 0.507 104 K N 5.822 126.198 120.400 -0.039 0.000 2.378 104 K HA 0.296 4.616 4.320 -0.000 0.000 0.288 104 K C -0.188 176.320 176.600 -0.153 0.000 1.057 104 K CA -0.125 56.077 56.287 -0.141 0.000 0.971 104 K CB 0.974 33.355 32.500 -0.197 0.000 0.975 104 K HN 0.656 nan 8.250 nan 0.000 0.475 105 A N 5.973 128.702 122.820 -0.151 0.000 2.736 105 A HA 0.182 4.502 4.320 -0.000 0.000 0.335 105 A C -0.267 177.272 177.584 -0.075 0.000 1.446 105 A CA -0.632 51.366 52.037 -0.066 0.000 1.028 105 A CB -0.251 18.724 19.000 -0.042 0.000 1.154 105 A HN 0.608 nan 8.150 nan 0.000 0.507 106 H N 1.588 120.678 119.070 0.033 0.000 2.732 106 H HA 0.406 4.962 4.556 -0.000 0.000 0.351 106 H C 0.531 175.875 175.328 0.026 0.000 1.090 106 H CA 1.240 57.315 56.048 0.045 0.000 1.431 106 H CB 1.179 30.991 29.762 0.084 0.000 1.447 106 H HN 0.785 nan 8.280 nan 0.000 0.582 107 S N 0.949 116.725 115.700 0.128 0.000 2.615 107 S HA 0.248 4.718 4.470 -0.000 0.000 0.269 107 S C -0.136 174.490 174.600 0.043 0.000 1.161 107 S CA -0.878 57.361 58.200 0.065 0.000 0.817 107 S CB 1.313 64.524 63.200 0.019 0.000 1.131 107 S HN 0.680 nan 8.310 nan 0.000 0.467 108 T N -0.826 113.730 114.554 0.003 0.000 2.813 108 T HA 0.595 4.945 4.350 -0.000 0.000 0.297 108 T C 1.675 176.346 174.700 -0.047 0.000 1.036 108 T CA -0.159 61.918 62.100 -0.039 0.000 1.044 108 T CB 0.353 69.152 68.868 -0.115 0.000 0.993 108 T HN 1.438 nan 8.240 nan 0.000 0.535 109 A N 0.933 123.718 122.820 -0.059 0.000 1.933 109 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 109 A C 2.161 179.705 177.584 -0.067 0.000 1.175 109 A CA 1.528 53.533 52.037 -0.052 0.000 0.628 109 A CB -1.005 17.965 19.000 -0.051 0.000 0.814 109 A HN 0.847 nan 8.150 nan 0.000 0.444 110 L N -0.207 120.948 121.223 -0.112 0.000 2.017 110 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 110 L C 2.444 179.264 176.870 -0.083 0.000 1.073 110 L CA 2.835 57.603 54.840 -0.120 0.000 0.745 110 L CB -1.118 40.816 42.059 -0.207 0.000 0.894 110 L HN 0.360 nan 8.230 nan 0.000 0.432 111 T N -0.041 114.463 114.554 -0.083 0.000 2.720 111 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 111 T C 1.904 176.592 174.700 -0.019 0.000 1.037 111 T CA 1.424 63.495 62.100 -0.047 0.000 1.144 111 T CB -0.565 68.278 68.868 -0.042 0.000 0.864 111 T HN 0.554 nan 8.240 nan 0.000 0.444 112 A N 2.112 124.921 122.820 -0.019 0.000 1.902 112 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 112 A C 2.255 179.845 177.584 0.010 0.000 1.181 112 A CA 1.928 53.965 52.037 -0.001 0.000 0.623 112 A CB -0.591 18.405 19.000 -0.006 0.000 0.818 112 A HN 0.787 nan 8.150 nan 0.000 0.443 113 E N 0.019 120.216 120.200 -0.004 0.000 2.106 113 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 113 E C 1.897 178.508 176.600 0.019 0.000 0.984 113 E CA 1.226 57.627 56.400 0.003 0.000 0.806 113 E CB -0.522 29.171 29.700 -0.012 0.000 0.750 113 E HN 0.564 nan 8.360 nan 0.000 0.458 114 L N 0.968 122.202 121.223 0.017 0.000 2.093 114 L HA -0.104 4.235 4.340 -0.000 0.000 0.208 114 L C 2.811 179.738 176.870 0.095 0.000 1.085 114 L CA 0.933 55.800 54.840 0.044 0.000 0.755 114 L CB -0.500 41.573 42.059 0.025 0.000 0.904 114 L HN 0.266 nan 8.230 nan 0.000 0.435 115 A N 0.531 123.412 122.820 0.100 0.000 1.865 115 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 115 A C 2.307 180.006 177.584 0.192 0.000 1.191 115 A CA 2.223 54.375 52.037 0.193 0.000 0.623 115 A CB -0.478 18.595 19.000 0.122 0.000 0.826 115 A HN 0.260 nan 8.150 nan 0.000 0.444 116 K N 0.704 121.167 120.400 0.104 0.000 2.009 116 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 116 K C 2.047 178.675 176.600 0.046 0.000 1.049 116 K CA 2.393 58.720 56.287 0.067 0.000 0.929 116 K CB -0.414 32.110 32.500 0.040 0.000 0.714 116 K HN 0.498 nan 8.250 nan 0.000 0.440 117 K N 0.195 120.623 120.400 0.046 0.000 2.059 117 K HA -0.197 4.122 4.320 -0.000 0.000 0.212 117 K C 1.128 177.744 176.600 0.028 0.000 1.050 117 K CA 2.130 58.437 56.287 0.035 0.000 0.927 117 K CB -0.362 32.161 32.500 0.039 0.000 0.714 117 K HN 0.143 nan 8.250 nan 0.000 0.447 118 N N 0.291 119.025 118.700 0.057 0.000 2.515 118 N HA 0.048 4.788 4.740 -0.000 0.000 0.191 118 N C 0.394 175.794 175.510 -0.183 0.000 1.182 118 N CA 1.073 54.128 53.050 0.009 0.000 0.879 118 N CB 0.465 39.049 38.487 0.162 0.000 0.984 118 N HN 0.590 nan 8.380 nan 0.000 0.453 119 G N -0.130 108.598 108.800 -0.121 0.000 2.176 119 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.252 119 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.252 119 G C -0.441 174.311 174.900 -0.246 0.000 1.024 119 G CA 0.035 45.031 45.100 -0.173 0.000 0.755 119 G HN 0.321 nan 8.290 nan 0.000 0.507 120 Y N 0.207 120.524 120.300 0.029 0.000 2.432 120 Y HA 0.541 5.090 4.550 -0.000 0.000 0.322 120 Y C 1.153 177.062 175.900 0.016 0.000 1.246 120 Y CA -1.021 57.094 58.100 0.025 0.000 1.268 120 Y CB 0.690 39.167 38.460 0.029 0.000 1.276 120 Y HN 0.250 nan 8.280 nan 0.000 0.499 121 E N 0.699 121.021 120.200 0.203 0.000 2.404 121 E HA 0.003 4.353 4.350 -0.000 0.000 0.261 121 E C -0.778 175.879 176.600 0.096 0.000 1.074 121 E CA -0.194 56.272 56.400 0.109 0.000 0.917 121 E CB 0.510 30.256 29.700 0.078 0.000 0.965 121 E HN 0.500 nan 8.360 nan 0.000 0.433 122 E N 2.843 123.076 120.200 0.055 0.000 2.259 122 E HA 0.127 4.477 4.350 -0.000 0.000 0.281 122 E C -2.082 174.527 176.600 0.014 0.000 1.037 122 E CA -2.022 54.401 56.400 0.037 0.000 0.854 122 E CB 0.780 30.494 29.700 0.024 0.000 1.051 122 E HN 0.216 nan 8.360 nan 0.000 0.409 123 P HA 0.028 nan 4.420 nan 0.000 0.279 123 P C 0.701 177.989 177.300 -0.021 0.000 1.282 123 P CA -0.166 62.925 63.100 -0.016 0.000 0.788 123 P CB 0.825 32.515 31.700 -0.016 0.000 1.139 124 L N -1.025 120.173 121.223 -0.042 0.000 2.131 124 L HA -0.062 4.277 4.340 -0.000 0.000 0.210 124 L C 1.786 178.646 176.870 -0.017 0.000 1.092 124 L CA 1.561 56.373 54.840 -0.047 0.000 0.759 124 L CB -1.439 40.559 42.059 -0.102 0.000 0.903 124 L HN 0.733 nan 8.230 nan 0.000 0.435 125 G N 0.574 109.372 108.800 -0.003 0.000 2.221 125 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.265 125 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.265 125 G C 0.519 175.426 174.900 0.011 0.000 1.041 125 G CA 0.656 45.756 45.100 -0.001 0.000 0.807 125 G HN 0.628 nan 8.290 nan 0.000 0.502 126 D N -0.754 119.669 120.400 0.039 0.000 2.301 126 D HA 0.041 4.681 4.640 -0.000 0.000 0.206 126 D C 1.419 177.764 176.300 0.074 0.000 0.979 126 D CA -0.022 54.014 54.000 0.061 0.000 0.874 126 D CB -0.015 40.845 40.800 0.100 0.000 0.968 126 D HN 0.501 nan 8.370 nan 0.000 0.510 127 L N 1.435 122.709 121.223 0.084 0.000 2.397 127 L HA 0.157 4.497 4.340 -0.000 0.000 0.271 127 L C 0.792 177.684 176.870 0.036 0.000 1.148 127 L CA -0.379 54.506 54.840 0.075 0.000 0.825 127 L CB 0.844 42.955 42.059 0.087 0.000 1.117 127 L HN -0.103 nan 8.230 nan 0.000 0.456 128 Q N 0.863 120.690 119.800 0.045 0.000 2.166 128 Q HA 0.267 4.607 4.340 -0.000 0.000 0.226 128 Q C 1.122 177.156 176.000 0.057 0.000 0.989 128 Q CA -0.515 55.307 55.803 0.032 0.000 0.966 128 Q CB 0.738 29.501 28.738 0.042 0.000 1.173 128 Q HN 0.579 nan 8.270 nan 0.000 0.509 129 T N -0.334 114.258 114.554 0.062 0.000 2.737 129 T HA -0.043 4.307 4.350 -0.000 0.000 0.269 129 T C 0.594 175.430 174.700 0.226 0.000 1.040 129 T CA 1.023 63.204 62.100 0.134 0.000 1.142 129 T CB 0.105 69.062 68.868 0.149 0.000 0.861 129 T HN 0.241 nan 8.240 nan 0.000 0.456 130 V N 1.399 121.432 119.914 0.198 0.000 2.483 130 V HA 0.444 4.564 4.120 -0.000 0.000 0.297 130 V C -0.404 175.776 176.094 0.144 0.000 1.027 130 V CA -0.747 61.689 62.300 0.227 0.000 0.855 130 V CB 2.018 33.955 31.823 0.190 0.000 0.995 130 V HN 0.116 nan 8.190 nan 0.000 0.424 131 T N 4.562 119.204 114.554 0.147 0.000 2.861 131 T HA 0.496 4.846 4.350 -0.000 0.000 0.287 131 T C -0.628 174.128 174.700 0.093 0.000 1.003 131 T CA -0.687 61.470 62.100 0.095 0.000 0.977 131 T CB 1.255 70.171 68.868 0.080 0.000 0.996 131 T HN 0.620 nan 8.240 nan 0.000 0.448 132 N N 2.933 121.664 118.700 0.051 0.000 2.372 132 N HA 0.497 5.237 4.740 -0.000 0.000 0.285 132 N C -1.324 174.157 175.510 -0.049 0.000 1.008 132 N CA -0.509 52.561 53.050 0.034 0.000 0.880 132 N CB 2.341 40.854 38.487 0.043 0.000 1.239 132 N HN 0.400 nan 8.380 nan 0.000 0.484 133 L N 1.648 122.810 121.223 -0.102 0.000 2.356 133 L HA 0.413 4.753 4.340 -0.000 0.000 0.277 133 L C 0.160 176.807 176.870 -0.371 0.000 0.996 133 L CA -0.620 54.016 54.840 -0.340 0.000 0.822 133 L CB 2.155 43.892 42.059 -0.538 0.000 1.256 133 L HN 0.284 nan 8.230 nan 0.000 0.413 134 K N 3.848 124.021 120.400 -0.378 0.000 2.334 134 K HA 0.386 4.706 4.320 -0.000 0.000 0.265 134 K C -1.315 175.115 176.600 -0.284 0.000 1.039 134 K CA -0.513 55.648 56.287 -0.210 0.000 0.920 134 K CB 0.522 32.959 32.500 -0.105 0.000 1.160 134 K HN 0.315 nan 8.250 nan 0.000 0.451 135 F N 4.004 123.949 119.950 -0.008 0.000 2.351 135 F HA 0.235 4.761 4.527 -0.000 0.000 0.362 135 F C 1.369 177.167 175.800 -0.003 0.000 1.131 135 F CA 0.561 58.557 58.000 -0.008 0.000 1.187 135 F CB 0.748 39.737 39.000 -0.018 0.000 1.434 135 F HN 0.982 nan 8.300 nan 0.000 0.553 136 G N 3.244 112.115 108.800 0.118 0.000 2.596 136 G HA2 -0.475 3.485 3.960 -0.000 0.000 0.304 136 G HA3 -0.475 3.485 3.960 -0.000 0.000 0.304 136 G C 1.023 175.957 174.900 0.057 0.000 1.189 136 G CA 0.799 45.945 45.100 0.077 0.000 0.986 136 G HN 0.554 nan 8.290 nan 0.000 0.548 137 N N -0.003 118.733 118.700 0.060 0.000 2.412 137 N HA 0.265 5.005 4.740 -0.000 0.000 0.184 137 N C 0.968 176.513 175.510 0.059 0.000 1.101 137 N CA 0.849 53.924 53.050 0.043 0.000 0.881 137 N CB 0.001 38.508 38.487 0.032 0.000 0.969 137 N HN 0.518 nan 8.380 nan 0.000 0.459 138 M N 1.284 120.948 119.600 0.107 0.000 2.063 138 M HA 0.247 4.727 4.480 -0.000 0.000 0.348 138 M C -1.035 175.356 176.300 0.152 0.000 1.180 138 M CA -0.278 55.108 55.300 0.144 0.000 1.059 138 M CB 0.509 33.205 32.600 0.160 0.000 1.544 138 M HN -0.195 nan 8.290 nan 0.000 0.447 139 K N 3.815 124.272 120.400 0.095 0.000 2.234 139 K HA 0.570 4.890 4.320 -0.000 0.000 0.282 139 K C -1.233 175.425 176.600 0.097 0.000 1.039 139 K CA -0.562 55.766 56.287 0.068 0.000 0.928 139 K CB 1.149 33.662 32.500 0.022 0.000 1.039 139 K HN 0.515 nan 8.250 nan 0.000 0.470 140 V N 2.833 122.822 119.914 0.125 0.000 2.531 140 V HA 0.237 4.357 4.120 -0.000 0.000 0.301 140 V C -0.449 175.730 176.094 0.143 0.000 1.034 140 V CA -0.816 61.574 62.300 0.149 0.000 0.865 140 V CB 1.583 33.562 31.823 0.261 0.000 0.995 140 V HN 0.772 nan 8.190 nan 0.000 0.424 141 E N 2.876 123.195 120.200 0.198 0.000 2.183 141 E HA 0.638 4.988 4.350 -0.000 0.000 0.271 141 E C -0.501 176.262 176.600 0.272 0.000 0.919 141 E CA -0.485 56.065 56.400 0.249 0.000 0.781 141 E CB 1.844 31.763 29.700 0.366 0.000 1.140 141 E HN 0.825 nan 8.360 nan 0.000 0.402 142 T N 1.216 115.915 114.554 0.243 0.000 2.859 142 T HA 0.585 4.935 4.350 -0.000 0.000 0.281 142 T C -0.812 174.106 174.700 0.363 0.000 1.005 142 T CA -0.739 61.518 62.100 0.261 0.000 1.025 142 T CB 0.896 69.870 68.868 0.176 0.000 0.977 142 T HN 0.345 nan 8.240 nan 0.000 0.458 143 F N 3.444 123.499 119.950 0.174 0.000 2.585 143 F HA 0.484 5.010 4.527 -0.000 0.000 0.319 143 F C -1.827 174.066 175.800 0.156 0.000 1.165 143 F CA -2.238 55.856 58.000 0.157 0.000 0.949 143 F CB 1.505 40.616 39.000 0.184 0.000 1.218 143 F HN 0.793 nan 8.300 nan 0.000 0.453 144 Y N 9.647 129.684 120.300 -0.439 0.000 2.504 144 Y HA 0.432 4.982 4.550 -0.000 0.000 0.351 144 Y C -1.850 173.410 175.900 -1.068 0.000 0.988 144 Y CA -2.622 55.144 58.100 -0.557 0.000 1.239 144 Y CB 0.989 39.275 38.460 -0.290 0.000 1.128 144 Y HN 0.442 nan 8.280 nan 0.000 0.525 145 P HA 0.240 nan 4.420 nan 0.000 0.251 145 P C 0.209 176.939 177.300 -0.951 0.000 1.223 145 P CA 1.160 63.516 63.100 -1.241 0.000 0.796 145 P CB 0.550 31.870 31.700 -0.634 0.000 1.068 146 G N 0.425 108.283 108.800 -1.570 0.000 2.434 146 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.671 146 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.671 146 G C -1.289 173.166 174.900 -0.743 0.000 1.280 146 G CA -1.001 43.431 45.100 -1.114 0.000 0.975 146 G HN 0.110 nan 8.290 nan 0.000 0.510 147 K N 0.167 120.336 120.400 -0.385 0.000 2.326 147 K HA 0.540 4.860 4.320 -0.000 0.000 0.275 147 K C 1.029 177.484 176.600 -0.242 0.000 1.018 147 K CA 0.425 56.528 56.287 -0.307 0.000 0.962 147 K CB 1.324 33.500 32.500 -0.540 0.000 0.953 147 K HN 1.116 nan 8.250 nan 0.000 0.475 148 G N 0.349 108.956 108.800 -0.322 0.000 3.554 148 G HA2 -0.122 3.837 3.960 -0.000 0.000 0.168 148 G HA3 -0.122 3.837 3.960 -0.000 0.000 0.168 148 G C 0.623 174.963 174.900 -0.935 0.000 1.271 148 G CA -0.100 44.605 45.100 -0.658 0.000 1.339 148 G HN 0.746 nan 8.290 nan 0.000 0.731 149 H N 1.219 119.271 119.070 -1.697 0.000 2.353 149 H HA 0.087 4.643 4.556 -0.000 0.000 0.298 149 H C 1.263 176.278 175.328 -0.521 0.000 1.103 149 H CA 2.644 57.960 56.048 -1.221 0.000 1.293 149 H CB -0.067 29.104 29.762 -0.986 0.000 1.372 149 H HN 0.577 nan 8.280 nan 0.000 0.501 150 T N -3.688 110.544 114.554 -0.537 0.000 2.838 150 T HA 0.174 4.524 4.350 -0.000 0.000 0.292 150 T C 0.888 175.527 174.700 -0.102 0.000 1.113 150 T CA -0.465 61.449 62.100 -0.311 0.000 1.008 150 T CB 1.560 70.172 68.868 -0.427 0.000 1.259 150 T HN 0.275 nan 8.240 nan 0.000 0.520 151 E N 0.298 120.512 120.200 0.023 0.000 2.153 151 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 151 E C 1.016 177.582 176.600 -0.057 0.000 0.988 151 E CA 1.738 58.063 56.400 -0.126 0.000 0.811 151 E CB 0.026 29.692 29.700 -0.056 0.000 0.746 151 E HN 0.732 nan 8.360 nan 0.000 0.466 152 D N -0.263 120.099 120.400 -0.063 0.000 2.407 152 D HA -0.092 4.548 4.640 -0.000 0.000 0.208 152 D C 0.007 176.322 176.300 0.025 0.000 1.083 152 D CA -0.310 53.645 54.000 -0.074 0.000 0.844 152 D CB -0.836 39.902 40.800 -0.103 0.000 0.967 152 D HN 0.206 nan 8.370 nan 0.000 0.506 153 N N 1.894 120.584 118.700 -0.017 0.000 2.357 153 N HA 0.019 4.759 4.740 -0.000 0.000 0.257 153 N C 0.466 176.004 175.510 0.046 0.000 1.250 153 N CA 0.032 53.043 53.050 -0.066 0.000 0.862 153 N CB 0.749 39.071 38.487 -0.275 0.000 1.066 153 N HN 0.316 nan 8.380 nan 0.000 0.468 154 I N -1.591 119.008 120.570 0.048 0.000 2.797 154 I HA 0.647 4.816 4.170 -0.000 0.000 0.307 154 I C -0.011 176.144 176.117 0.063 0.000 1.033 154 I CA -1.386 59.954 61.300 0.066 0.000 1.071 154 I CB 1.853 39.916 38.000 0.105 0.000 1.255 154 I HN 0.388 nan 8.210 nan 0.000 0.445 155 V N 2.089 122.070 119.914 0.113 0.000 2.994 155 V HA 0.786 4.906 4.120 -0.000 0.000 0.318 155 V C -0.375 175.855 176.094 0.227 0.000 1.085 155 V CA -0.668 61.736 62.300 0.174 0.000 0.998 155 V CB 1.647 33.612 31.823 0.237 0.000 1.063 155 V HN 0.649 nan 8.190 nan 0.000 0.447 156 V N 2.532 122.566 119.914 0.199 0.000 2.588 156 V HA 0.499 4.619 4.120 -0.000 0.000 0.304 156 V C -0.854 175.372 176.094 0.220 0.000 1.042 156 V CA -0.365 62.054 62.300 0.199 0.000 0.877 156 V CB 1.800 33.698 31.823 0.125 0.000 0.996 156 V HN 1.076 nan 8.190 nan 0.000 0.425 157 W N 6.238 127.516 121.300 -0.036 0.000 2.702 157 W HA 0.654 5.313 4.660 -0.000 0.000 0.331 157 W C -1.961 174.523 176.519 -0.058 0.000 1.049 157 W CA -0.999 56.236 57.345 -0.183 0.000 1.230 157 W CB 1.915 31.106 29.460 -0.448 0.000 1.408 157 W HN 0.448 nan 8.180 nan 0.000 0.492 158 L N 8.653 129.527 121.223 -0.582 0.000 2.297 158 L HA 0.249 4.589 4.340 -0.000 0.000 0.277 158 L C -1.225 175.137 176.870 -0.848 0.000 1.040 158 L CA -1.713 52.861 54.840 -0.444 0.000 0.867 158 L CB 1.252 43.205 42.059 -0.177 0.000 1.244 158 L HN 0.235 nan 8.230 nan 0.000 0.433 159 P HA -0.149 nan 4.420 nan 0.000 0.225 159 P C 0.920 178.039 177.300 -0.302 0.000 1.148 159 P CA 1.059 63.864 63.100 -0.491 0.000 0.779 159 P CB 0.448 32.161 31.700 0.021 0.000 0.780 160 Q N -1.783 117.840 119.800 -0.294 0.000 2.378 160 Q HA -0.054 4.286 4.340 -0.000 0.000 0.205 160 Q C 0.984 176.642 176.000 -0.570 0.000 0.954 160 Q CA 1.044 56.601 55.803 -0.409 0.000 0.901 160 Q CB -0.155 28.271 28.738 -0.519 0.000 0.981 160 Q HN 0.428 nan 8.270 nan 0.000 0.483 161 Y N -1.117 119.007 120.300 -0.294 0.000 2.432 161 Y HA 0.251 4.801 4.550 -0.000 0.000 0.252 161 Y C -0.083 175.616 175.900 -0.335 0.000 1.097 161 Y CA -0.565 57.379 58.100 -0.259 0.000 1.250 161 Y CB 0.453 38.772 38.460 -0.235 0.000 1.245 161 Y HN 0.002 nan 8.280 nan 0.000 0.522 162 N N 1.292 119.711 118.700 -0.467 0.000 2.727 162 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 162 N C -0.938 174.263 175.510 -0.516 0.000 1.048 162 N CA 0.232 52.871 53.050 -0.685 0.000 0.714 162 N CB -1.163 37.305 38.487 -0.032 0.000 0.959 162 N HN 0.274 nan 8.380 nan 0.000 0.544 163 I N 1.279 121.476 120.570 -0.621 0.000 2.354 163 I HA 0.312 4.482 4.170 -0.000 0.000 0.292 163 I C -0.120 175.892 176.117 -0.176 0.000 0.989 163 I CA -0.738 60.402 61.300 -0.266 0.000 1.188 163 I CB 1.436 39.310 38.000 -0.210 0.000 1.342 163 I HN 0.019 nan 8.210 nan 0.000 0.457 164 L N 8.210 129.502 121.223 0.114 0.000 2.296 164 L HA 0.503 4.843 4.340 -0.000 0.000 0.286 164 L C -0.688 176.247 176.870 0.109 0.000 1.023 164 L CA -0.373 54.604 54.840 0.228 0.000 0.812 164 L CB 1.674 43.900 42.059 0.278 0.000 1.223 164 L HN 0.282 nan 8.230 nan 0.000 0.421 165 V N 6.024 125.997 119.914 0.097 0.000 2.348 165 V HA 0.350 4.470 4.120 -0.000 0.000 0.270 165 V C 1.161 177.312 176.094 0.096 0.000 1.037 165 V CA 0.278 62.619 62.300 0.069 0.000 0.872 165 V CB 0.666 32.516 31.823 0.044 0.000 1.002 165 V HN 0.984 nan 8.190 nan 0.000 0.464 166 G N 3.077 111.931 108.800 0.090 0.000 2.551 166 G HA2 0.378 4.338 3.960 -0.000 0.000 0.216 166 G HA3 0.378 4.338 3.960 -0.000 0.000 0.216 166 G C 0.980 175.928 174.900 0.080 0.000 1.137 166 G CA 0.686 45.848 45.100 0.102 0.000 0.798 166 G HN 1.236 nan 8.290 nan 0.000 0.536 167 G N 0.267 109.114 108.800 0.077 0.000 2.581 167 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.291 167 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.291 167 G C 1.206 176.139 174.900 0.055 0.000 1.277 167 G CA 0.547 45.701 45.100 0.091 0.000 0.959 167 G HN 0.640 nan 8.290 nan 0.000 0.554 168 S N -0.239 115.437 115.700 -0.040 0.000 2.555 168 S HA 0.035 4.505 4.470 -0.000 0.000 0.230 168 S C 2.187 176.695 174.600 -0.154 0.000 0.978 168 S CA 1.127 59.185 58.200 -0.237 0.000 0.934 168 S CB -0.017 62.655 63.200 -0.880 0.000 0.766 168 S HN 0.678 nan 8.310 nan 0.000 0.533 169 L N 1.422 122.607 121.223 -0.063 0.000 2.362 169 L HA 0.110 4.450 4.340 -0.000 0.000 0.219 169 L C 0.035 177.177 176.870 0.454 0.000 1.134 169 L CA 1.001 55.913 54.840 0.120 0.000 0.807 169 L CB 0.126 42.190 42.059 0.009 0.000 0.927 169 L HN 0.059 nan 8.230 nan 0.000 0.447 170 V N 0.473 120.541 119.914 0.256 0.000 2.588 170 V HA 0.404 4.524 4.120 -0.000 0.000 0.304 170 V C -0.371 175.798 176.094 0.125 0.000 1.042 170 V CA -1.082 61.335 62.300 0.196 0.000 0.877 170 V CB 1.772 33.679 31.823 0.140 0.000 0.996 170 V HN -0.083 nan 8.190 nan 0.000 0.425 171 K N 2.013 122.470 120.400 0.094 0.000 2.123 171 K HA 0.611 4.931 4.320 -0.000 0.000 0.248 171 K C 0.369 176.999 176.600 0.050 0.000 0.969 171 K CA -0.405 55.903 56.287 0.036 0.000 0.882 171 K CB 1.916 34.437 32.500 0.036 0.000 1.080 171 K HN 0.818 nan 8.250 nan 0.000 0.441 172 S N -0.777 114.899 115.700 -0.039 0.000 2.634 172 S HA 0.013 4.483 4.470 -0.000 0.000 0.261 172 S C 1.312 175.894 174.600 -0.031 0.000 1.271 172 S CA -0.022 58.155 58.200 -0.038 0.000 0.985 172 S CB 0.872 64.017 63.200 -0.091 0.000 0.968 172 S HN 0.616 nan 8.310 nan 0.000 0.568 173 T N 0.120 114.609 114.554 -0.108 0.000 2.867 173 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 173 T C 1.701 176.153 174.700 -0.413 0.000 1.057 173 T CA 1.659 63.592 62.100 -0.278 0.000 1.136 173 T CB -0.938 67.822 68.868 -0.179 0.000 0.874 173 T HN 0.839 nan 8.240 nan 0.000 0.466 174 S N 0.090 115.685 115.700 -0.176 0.000 2.556 174 S HA 0.577 5.047 4.470 -0.000 0.000 0.216 174 S C 0.839 175.444 174.600 0.009 0.000 0.970 174 S CA 0.070 58.209 58.200 -0.101 0.000 0.912 174 S CB -0.100 63.075 63.200 -0.043 0.000 0.790 174 S HN 0.564 nan 8.310 nan 0.000 0.504 175 A N 1.743 124.603 122.820 0.067 0.000 2.520 175 A HA 0.368 4.688 4.320 -0.000 0.000 0.245 175 A C 0.832 178.543 177.584 0.212 0.000 1.072 175 A CA -0.171 51.949 52.037 0.137 0.000 0.761 175 A CB 0.161 19.220 19.000 0.098 0.000 1.004 175 A HN 0.553 nan 8.150 nan 0.000 0.499 176 K N 0.682 121.156 120.400 0.123 0.000 2.358 176 K HA 0.119 4.439 4.320 -0.000 0.000 0.200 176 K C -0.383 176.242 176.600 0.042 0.000 1.030 176 K CA 0.042 56.379 56.287 0.083 0.000 1.097 176 K CB 0.538 33.078 32.500 0.066 0.000 0.862 176 K HN 0.747 nan 8.250 nan 0.000 0.534 177 D N 0.268 120.706 120.400 0.062 0.000 2.646 177 D HA 0.198 4.837 4.640 -0.000 0.000 0.245 177 D C 0.349 176.694 176.300 0.074 0.000 1.099 177 D CA -0.416 53.625 54.000 0.068 0.000 0.849 177 D CB 1.982 42.848 40.800 0.110 0.000 1.448 177 D HN -0.109 nan 8.370 nan 0.000 0.489 178 L N 2.293 123.551 121.223 0.059 0.000 2.509 178 L HA 0.237 4.577 4.340 -0.000 0.000 0.222 178 L C 1.547 178.585 176.870 0.281 0.000 1.123 178 L CA 0.658 55.548 54.840 0.084 0.000 0.856 178 L CB -0.411 41.629 42.059 -0.032 0.000 0.985 178 L HN 0.740 nan 8.230 nan 0.000 0.456 179 G N 0.661 109.608 108.800 0.246 0.000 2.542 179 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.235 179 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.235 179 G C -0.199 174.869 174.900 0.280 0.000 1.286 179 G CA -0.215 45.059 45.100 0.289 0.000 0.904 179 G HN 0.270 nan 8.290 nan 0.000 0.577 180 N N 0.643 119.528 118.700 0.309 0.000 2.438 180 N HA 0.271 5.011 4.740 -0.000 0.000 0.267 180 N C 1.317 176.946 175.510 0.198 0.000 1.222 180 N CA 0.664 53.844 53.050 0.216 0.000 0.930 180 N CB 1.054 39.644 38.487 0.172 0.000 1.083 180 N HN 1.514 nan 8.380 nan 0.000 0.476 181 V N 1.515 121.512 119.914 0.138 0.000 3.427 181 V HA 0.398 4.518 4.120 -0.000 0.000 0.305 181 V C 1.686 177.787 176.094 0.012 0.000 1.412 181 V CA 0.401 62.765 62.300 0.108 0.000 1.086 181 V CB -0.445 31.472 31.823 0.156 0.000 0.964 181 V HN 0.524 nan 8.190 nan 0.000 0.439 182 A N 0.860 123.685 122.820 0.008 0.000 1.933 182 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 182 A C 1.680 179.231 177.584 -0.054 0.000 1.175 182 A CA 2.145 54.173 52.037 -0.015 0.000 0.628 182 A CB -0.389 18.615 19.000 0.006 0.000 0.814 182 A HN 0.573 nan 8.150 nan 0.000 0.444 183 D N -0.723 119.646 120.400 -0.051 0.000 2.402 183 D HA 0.415 5.054 4.640 -0.000 0.000 0.216 183 D C 0.470 176.652 176.300 -0.196 0.000 1.128 183 D CA 0.582 54.533 54.000 -0.080 0.000 0.833 183 D CB 0.251 41.089 40.800 0.064 0.000 0.971 183 D HN 0.421 nan 8.370 nan 0.000 0.503 184 A N 0.175 122.864 122.820 -0.219 0.000 2.264 184 A HA 0.478 4.798 4.320 -0.000 0.000 0.304 184 A C -0.921 176.472 177.584 -0.318 0.000 1.100 184 A CA -0.353 51.577 52.037 -0.178 0.000 0.839 184 A CB 0.477 19.479 19.000 0.005 0.000 1.121 184 A HN 0.064 nan 8.150 nan 0.000 0.496 185 Y N 1.688 121.975 120.300 -0.022 0.000 2.919 185 Y HA 0.304 4.854 4.550 -0.000 0.000 0.341 185 Y C 1.129 177.119 175.900 0.150 0.000 1.045 185 Y CA -0.446 57.675 58.100 0.035 0.000 1.218 185 Y CB 0.829 39.280 38.460 -0.014 0.000 1.137 185 Y HN 0.318 nan 8.280 nan 0.000 0.577 186 V N 0.885 120.945 119.914 0.242 0.000 2.343 186 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 186 V C 2.144 178.375 176.094 0.229 0.000 1.051 186 V CA 2.333 64.816 62.300 0.305 0.000 1.036 186 V CB -0.287 31.638 31.823 0.170 0.000 0.654 186 V HN 0.674 nan 8.190 nan 0.000 0.451 187 N N 0.413 119.208 118.700 0.158 0.000 2.069 187 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 187 N C 1.827 177.421 175.510 0.140 0.000 1.031 187 N CA 1.822 54.943 53.050 0.117 0.000 0.852 187 N CB -0.144 38.395 38.487 0.086 0.000 1.018 187 N HN 0.572 nan 8.380 nan 0.000 0.423 188 E N -1.311 118.997 120.200 0.180 0.000 2.274 188 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 188 E C 1.275 177.981 176.600 0.176 0.000 0.996 188 E CA 0.122 56.602 56.400 0.134 0.000 0.840 188 E CB -0.185 29.572 29.700 0.096 0.000 0.772 188 E HN 0.505 nan 8.360 nan 0.000 0.491 189 W N 2.009 123.322 121.300 0.022 0.000 2.321 189 W HA -0.200 4.460 4.660 -0.000 0.000 0.306 189 W C 2.105 178.614 176.519 -0.017 0.000 1.217 189 W CA 1.577 58.924 57.345 0.003 0.000 1.257 189 W CB -0.612 28.864 29.460 0.027 0.000 1.145 189 W HN -0.045 nan 8.180 nan 0.000 0.509 190 S N -0.168 115.662 115.700 0.217 0.000 2.359 190 S HA -0.204 4.266 4.470 -0.000 0.000 0.224 190 S C 1.787 176.436 174.600 0.082 0.000 1.035 190 S CA 2.272 60.521 58.200 0.083 0.000 1.018 190 S CB -0.793 62.415 63.200 0.014 0.000 0.876 190 S HN 0.267 nan 8.310 nan 0.000 0.448 191 T N 1.956 116.551 114.554 0.069 0.000 2.746 191 T HA -0.063 4.286 4.350 -0.000 0.000 0.267 191 T C 2.162 176.871 174.700 0.015 0.000 1.039 191 T CA 1.492 63.609 62.100 0.029 0.000 1.142 191 T CB -0.376 68.498 68.868 0.011 0.000 0.866 191 T HN 0.343 nan 8.240 nan 0.000 0.444 192 S N 1.032 116.741 115.700 0.015 0.000 2.368 192 S HA 0.011 4.480 4.470 -0.000 0.000 0.225 192 S C 2.038 176.653 174.600 0.027 0.000 1.030 192 S CA 0.878 59.044 58.200 -0.056 0.000 0.999 192 S CB -0.385 62.733 63.200 -0.136 0.000 0.844 192 S HN 0.423 nan 8.310 nan 0.000 0.459 193 I N 1.607 122.252 120.570 0.126 0.000 2.226 193 I HA -0.151 4.018 4.170 -0.000 0.000 0.245 193 I C 2.540 178.704 176.117 0.079 0.000 1.100 193 I CA 1.008 62.387 61.300 0.131 0.000 1.374 193 I CB -0.360 37.734 38.000 0.156 0.000 1.057 193 I HN 0.190 nan 8.210 nan 0.000 0.413 194 E N 0.979 121.209 120.200 0.051 0.000 2.097 194 E HA -0.219 4.130 4.350 -0.000 0.000 0.196 194 E C 1.864 178.473 176.600 0.016 0.000 1.000 194 E CA 1.191 57.605 56.400 0.024 0.000 0.804 194 E CB -0.563 29.143 29.700 0.011 0.000 0.740 194 E HN 0.508 nan 8.360 nan 0.000 0.454 195 N N 0.511 119.228 118.700 0.029 0.000 2.104 195 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 195 N C 2.048 177.616 175.510 0.097 0.000 1.024 195 N CA 0.951 54.037 53.050 0.060 0.000 0.853 195 N CB -0.472 38.059 38.487 0.073 0.000 1.008 195 N HN 0.028 nan 8.380 nan 0.000 0.424 196 V N 1.556 121.563 119.914 0.155 0.000 2.343 196 V HA -0.152 3.967 4.120 -0.000 0.000 0.247 196 V C 2.405 178.489 176.094 -0.017 0.000 1.051 196 V CA 1.131 63.523 62.300 0.153 0.000 1.036 196 V CB -0.524 31.448 31.823 0.249 0.000 0.654 196 V HN 0.223 nan 8.190 nan 0.000 0.451 197 L N -0.561 120.668 121.223 0.010 0.000 2.083 197 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 197 L C 2.558 179.375 176.870 -0.089 0.000 1.083 197 L CA 1.661 56.493 54.840 -0.013 0.000 0.752 197 L CB -0.508 41.557 42.059 0.010 0.000 0.899 197 L HN 0.283 nan 8.230 nan 0.000 0.433 198 K N -0.573 119.756 120.400 -0.118 0.000 2.155 198 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 198 K C 2.229 178.657 176.600 -0.288 0.000 1.052 198 K CA 0.763 56.958 56.287 -0.154 0.000 0.948 198 K CB -0.009 32.421 32.500 -0.117 0.000 0.728 198 K HN 0.169 nan 8.250 nan 0.000 0.448 199 R N 0.038 120.242 120.500 -0.494 0.000 2.093 199 R HA -0.042 4.297 4.340 -0.000 0.000 0.224 199 R C -0.149 175.581 176.300 -0.950 0.000 1.101 199 R CA 0.974 56.538 56.100 -0.893 0.000 0.979 199 R CB 0.299 29.668 30.300 -1.551 0.000 0.877 199 R HN 0.022 nan 8.270 nan 0.000 0.441 200 Y N 0.257 120.275 120.300 -0.470 0.000 2.575 200 Y HA 0.361 4.911 4.550 -0.000 0.000 0.326 200 Y C 0.409 176.139 175.900 -0.283 0.000 0.979 200 Y CA -1.067 56.678 58.100 -0.592 0.000 1.286 200 Y CB 1.443 39.254 38.460 -1.082 0.000 1.093 200 Y HN -0.179 nan 8.280 nan 0.000 0.501 201 R N 0.700 121.174 120.500 -0.042 0.000 2.161 201 R HA 0.106 4.446 4.340 -0.000 0.000 0.213 201 R C -0.374 175.962 176.300 0.060 0.000 1.055 201 R CA 0.407 56.506 56.100 -0.001 0.000 0.996 201 R CB 0.034 30.325 30.300 -0.014 0.000 0.901 201 R HN 0.518 nan 8.270 nan 0.000 0.456 202 N N 0.793 119.568 118.700 0.126 0.000 2.518 202 N HA 0.294 5.034 4.740 -0.000 0.000 0.254 202 N C -0.828 174.853 175.510 0.284 0.000 0.979 202 N CA -0.209 52.939 53.050 0.164 0.000 0.930 202 N CB 2.053 40.628 38.487 0.148 0.000 1.152 202 N HN -0.043 nan 8.380 nan 0.000 0.505 203 I N 2.174 122.883 120.570 0.232 0.000 2.362 203 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 203 I C 0.954 177.180 176.117 0.181 0.000 0.994 203 I CA -0.593 60.887 61.300 0.301 0.000 1.158 203 I CB 1.429 39.573 38.000 0.240 0.000 1.315 203 I HN 0.279 nan 8.210 nan 0.000 0.451 204 N N 4.242 123.030 118.700 0.146 0.000 2.197 204 N HA 0.138 4.878 4.740 -0.000 0.000 0.184 204 N C 0.231 175.773 175.510 0.054 0.000 1.030 204 N CA 0.642 53.734 53.050 0.070 0.000 0.851 204 N CB 0.252 38.758 38.487 0.032 0.000 1.003 204 N HN 0.679 nan 8.380 nan 0.000 0.430 205 A N -0.175 122.675 122.820 0.051 0.000 2.539 205 A HA 0.684 5.004 4.320 -0.000 0.000 0.296 205 A C -1.329 176.289 177.584 0.057 0.000 1.073 205 A CA -0.487 51.569 52.037 0.031 0.000 0.700 205 A CB 1.746 20.739 19.000 -0.013 0.000 1.296 205 A HN -0.123 nan 8.150 nan 0.000 0.405 206 V N 1.603 121.548 119.914 0.051 0.000 2.577 206 V HA 0.407 4.527 4.120 -0.000 0.000 0.303 206 V C -0.516 175.601 176.094 0.038 0.000 1.042 206 V CA -0.593 61.747 62.300 0.067 0.000 0.872 206 V CB 1.761 33.635 31.823 0.085 0.000 0.998 206 V HN 0.706 nan 8.190 nan 0.000 0.423 207 V N 7.920 127.854 119.914 0.033 0.000 2.368 207 V HA 0.323 4.443 4.120 -0.000 0.000 0.266 207 V C -1.809 174.303 176.094 0.031 0.000 1.045 207 V CA -1.376 60.934 62.300 0.016 0.000 0.899 207 V CB 1.159 32.978 31.823 -0.005 0.000 1.006 207 V HN 0.709 nan 8.190 nan 0.000 0.470 208 P HA 0.203 nan 4.420 nan 0.000 0.276 208 P C 1.061 178.382 177.300 0.034 0.000 1.261 208 P CA -0.176 62.940 63.100 0.025 0.000 0.800 208 P CB 1.212 32.903 31.700 -0.015 0.000 1.066 209 G N -0.203 108.630 108.800 0.055 0.000 2.442 209 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.219 209 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.219 209 G C 0.710 175.710 174.900 0.167 0.000 1.141 209 G CA 0.925 46.096 45.100 0.118 0.000 0.763 209 G HN 0.862 nan 8.290 nan 0.000 0.554 210 H N -2.391 116.722 119.070 0.072 0.000 3.016 210 H HA 0.526 5.081 4.556 -0.000 0.000 0.362 210 H C 0.221 175.591 175.328 0.070 0.000 1.233 210 H CA -0.349 55.743 56.048 0.073 0.000 1.124 210 H CB 1.281 31.108 29.762 0.107 0.000 1.850 210 H HN 0.980 nan 8.280 nan 0.000 0.549 211 G N 1.230 110.105 108.800 0.125 0.000 2.483 211 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.521 211 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.521 211 G C -1.123 173.796 174.900 0.031 0.000 1.278 211 G CA -0.612 44.518 45.100 0.049 0.000 0.965 211 G HN 0.718 nan 8.290 nan 0.000 0.504 212 E N -0.447 119.761 120.200 0.013 0.000 2.373 212 E HA 0.402 4.752 4.350 -0.000 0.000 0.267 212 E C 0.980 177.578 176.600 -0.003 0.000 1.032 212 E CA -0.457 55.947 56.400 0.006 0.000 0.889 212 E CB 1.367 31.067 29.700 -0.001 0.000 0.984 212 E HN 0.628 nan 8.360 nan 0.000 0.425 213 V N 2.397 122.308 119.914 -0.005 0.000 2.694 213 V HA 0.212 4.332 4.120 -0.000 0.000 0.306 213 V C 1.048 177.137 176.094 -0.008 0.000 1.054 213 V CA 1.104 63.399 62.300 -0.008 0.000 1.161 213 V CB 0.652 32.463 31.823 -0.020 0.000 0.916 213 V HN 0.807 nan 8.190 nan 0.000 0.490 214 G N 3.453 112.254 108.800 0.002 0.000 3.247 214 G HA2 0.714 4.673 3.960 -0.000 0.000 0.226 214 G HA3 0.714 4.673 3.960 -0.000 0.000 0.226 214 G C -1.022 173.889 174.900 0.018 0.000 1.220 214 G CA 0.028 45.131 45.100 0.004 0.000 0.875 214 G HN 0.733 nan 8.290 nan 0.000 0.606 215 D N -1.679 118.737 120.400 0.027 0.000 2.898 215 D HA 0.246 4.886 4.640 -0.000 0.000 0.266 215 D C 1.208 177.544 176.300 0.061 0.000 1.173 215 D CA -0.717 53.310 54.000 0.045 0.000 1.078 215 D CB 0.678 41.500 40.800 0.037 0.000 1.326 215 D HN 0.369 nan 8.370 nan 0.000 0.622 216 K N -0.561 119.882 120.400 0.071 0.000 2.228 216 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 216 K C 1.915 178.554 176.600 0.065 0.000 1.045 216 K CA 1.762 58.095 56.287 0.076 0.000 0.931 216 K CB -0.877 31.665 32.500 0.071 0.000 0.727 216 K HN 0.515 nan 8.250 nan 0.000 0.458 217 G N 1.231 110.062 108.800 0.052 0.000 2.475 217 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 217 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 217 G C 1.390 176.335 174.900 0.076 0.000 1.125 217 G CA 0.800 45.929 45.100 0.050 0.000 0.755 217 G HN 0.234 nan 8.290 nan 0.000 0.565 218 L N -0.283 120.983 121.223 0.072 0.000 2.083 218 L HA -0.038 4.301 4.340 -0.000 0.000 0.209 218 L C 2.920 179.858 176.870 0.113 0.000 1.083 218 L CA 0.645 55.545 54.840 0.099 0.000 0.752 218 L CB -0.466 41.637 42.059 0.074 0.000 0.899 218 L HN 0.233 nan 8.230 nan 0.000 0.433 219 L N -0.511 120.768 121.223 0.094 0.000 2.027 219 L HA -0.222 4.118 4.340 -0.000 0.000 0.206 219 L C 2.528 179.431 176.870 0.055 0.000 1.074 219 L CA 1.166 56.057 54.840 0.085 0.000 0.745 219 L CB -0.445 41.668 42.059 0.090 0.000 0.898 219 L HN 0.253 nan 8.230 nan 0.000 0.433 220 L N -1.143 120.117 121.223 0.061 0.000 2.093 220 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 220 L C 2.688 179.584 176.870 0.043 0.000 1.085 220 L CA 1.078 55.943 54.840 0.042 0.000 0.755 220 L CB -0.758 41.329 42.059 0.047 0.000 0.904 220 L HN 0.315 nan 8.230 nan 0.000 0.435 221 H N 0.183 119.241 119.070 -0.021 0.000 2.353 221 H HA -0.142 4.414 4.556 -0.000 0.000 0.300 221 H C 2.157 177.445 175.328 -0.065 0.000 1.090 221 H CA 2.093 58.119 56.048 -0.036 0.000 1.327 221 H CB -0.098 29.647 29.762 -0.027 0.000 1.383 221 H HN 0.093 nan 8.280 nan 0.000 0.508 222 T N 0.960 115.422 114.554 -0.153 0.000 2.746 222 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 222 T C 2.277 176.787 174.700 -0.316 0.000 1.039 222 T CA 1.331 63.270 62.100 -0.269 0.000 1.142 222 T CB -0.314 68.484 68.868 -0.117 0.000 0.866 222 T HN 0.235 nan 8.240 nan 0.000 0.444 223 L N 0.969 122.079 121.223 -0.189 0.000 2.042 223 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 223 L C 2.534 179.294 176.870 -0.182 0.000 1.076 223 L CA 1.270 56.011 54.840 -0.165 0.000 0.749 223 L CB -0.631 41.382 42.059 -0.077 0.000 0.893 223 L HN 0.174 nan 8.230 nan 0.000 0.432 224 D N 0.115 120.409 120.400 -0.177 0.000 2.123 224 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 224 D C 2.390 178.559 176.300 -0.219 0.000 0.992 224 D CA 1.206 55.109 54.000 -0.162 0.000 0.833 224 D CB -0.227 40.505 40.800 -0.112 0.000 0.954 224 D HN 0.280 nan 8.370 nan 0.000 0.455 225 L N 0.180 121.195 121.223 -0.346 0.000 2.083 225 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 225 L C 2.476 179.183 176.870 -0.273 0.000 1.083 225 L CA 0.629 55.277 54.840 -0.321 0.000 0.752 225 L CB -0.337 41.478 42.059 -0.406 0.000 0.899 225 L HN 0.040 nan 8.230 nan 0.000 0.433 226 L N -0.678 120.352 121.223 -0.321 0.000 2.291 226 L HA -0.088 4.252 4.340 -0.000 0.000 0.214 226 L C 1.473 178.246 176.870 -0.162 0.000 1.120 226 L CA 0.514 55.180 54.840 -0.290 0.000 0.799 226 L CB -0.296 41.543 42.059 -0.366 0.000 0.925 226 L HN 0.173 nan 8.230 nan 0.000 0.446 227 K N 0.000 120.319 120.400 -0.135 0.000 2.780 227 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 227 K CA 0.000 56.237 56.287 -0.084 0.000 0.838 227 K CB 0.000 32.457 32.500 -0.071 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543