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 1a88_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTVTTSDGTN IFYKDWGPRD GLPVVFHHGW PLSADDWDNQ MLFFLSHGYR DATA SEQUENCE VIAHDRRGHG RSDQPSTGHD MDTYAADVAA LTEALDLRGA VHIGHSTGGG DATA SEQUENCE EVARYVARAE PGRVAKAVLV SAVPPVMVKS DTNPDGLPLE VFDEFRAALA DATA SEQUENCE ANRAQFYIDV PSGPFYGFNR EGATVSQGLI DHWWLQGMMG AANAHYECIA DATA SEQUENCE AFSETDFTDD LKRIDVPVLV AHGTDDQVVP YADAAPKSAE LLANATLKSY DATA SEQUENCE EGLPHGMLST HPEVLNPDLL AFVKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.516 174.900 -0.639 0.000 0.946 1 G CA 0.000 44.679 45.100 -0.701 0.000 0.502 2 T N -2.646 111.825 114.554 -0.138 0.000 2.896 2 T HA 0.821 5.171 4.350 0.001 0.000 0.297 2 T C -0.587 174.249 174.700 0.226 0.000 1.108 2 T CA -0.219 61.931 62.100 0.084 0.000 1.004 2 T CB 1.488 70.420 68.868 0.106 0.000 1.159 2 T HN 1.958 nan 8.240 nan 0.000 0.499 3 V N -1.011 119.030 119.914 0.212 0.000 2.735 3 V HA 0.794 4.915 4.120 0.001 0.000 0.310 3 V C -0.227 175.922 176.094 0.092 0.000 1.061 3 V CA -0.800 61.574 62.300 0.124 0.000 0.913 3 V CB 1.531 33.378 31.823 0.041 0.000 1.005 3 V HN 1.051 nan 8.190 nan 0.000 0.428 4 T N 3.738 118.332 114.554 0.067 0.000 2.771 4 T HA 0.551 4.902 4.350 0.001 0.000 0.291 4 T C 0.592 175.319 174.700 0.045 0.000 0.954 4 T CA 0.210 62.345 62.100 0.059 0.000 1.045 4 T CB 1.031 69.929 68.868 0.051 0.000 0.917 4 T HN 1.188 nan 8.240 nan 0.000 0.484 5 T N -0.072 114.512 114.554 0.049 0.000 2.810 5 T HA 0.264 4.614 4.350 0.001 0.000 0.277 5 T C 1.903 176.622 174.700 0.033 0.000 0.973 5 T CA -0.215 61.908 62.100 0.039 0.000 0.949 5 T CB 0.584 69.483 68.868 0.051 0.000 1.075 5 T HN 0.454 nan 8.240 nan 0.000 0.537 6 S N 0.531 116.247 115.700 0.027 0.000 2.382 6 S HA -0.173 4.298 4.470 0.001 0.000 0.228 6 S C 1.380 175.993 174.600 0.022 0.000 1.027 6 S CA 1.285 59.498 58.200 0.021 0.000 0.991 6 S CB -0.973 62.237 63.200 0.017 0.000 0.823 6 S HN 0.928 nan 8.310 nan 0.000 0.469 7 D N 0.887 121.301 120.400 0.024 0.000 2.324 7 D HA 0.247 4.888 4.640 0.001 0.000 0.235 7 D C 1.306 177.624 176.300 0.029 0.000 1.095 7 D CA 0.534 54.547 54.000 0.022 0.000 0.871 7 D CB -0.818 39.992 40.800 0.017 0.000 0.906 7 D HN 0.640 nan 8.370 nan 0.000 0.522 8 G N -0.583 108.238 108.800 0.034 0.000 2.143 8 G HA2 -0.267 3.693 3.960 0.001 0.000 0.249 8 G HA3 -0.267 3.693 3.960 0.001 0.000 0.249 8 G C 0.321 175.252 174.900 0.052 0.000 0.981 8 G CA 0.338 45.462 45.100 0.040 0.000 0.665 8 G HN 0.461 nan 8.290 nan 0.000 0.528 9 T N 1.994 116.584 114.554 0.060 0.000 2.851 9 T HA 0.398 4.749 4.350 0.001 0.000 0.298 9 T C 0.354 175.109 174.700 0.092 0.000 0.977 9 T CA -0.226 61.922 62.100 0.080 0.000 1.126 9 T CB 0.690 69.612 68.868 0.091 0.000 0.916 9 T HN 0.301 nan 8.240 nan 0.000 0.529 10 N N 3.301 122.063 118.700 0.103 0.000 2.434 10 N HA 0.293 5.034 4.740 0.001 0.000 0.272 10 N C -0.701 174.905 175.510 0.159 0.000 1.040 10 N CA -0.438 52.684 53.050 0.119 0.000 0.956 10 N CB 1.049 39.604 38.487 0.112 0.000 1.108 10 N HN 0.402 nan 8.380 nan 0.000 0.481 11 I N 2.931 123.608 120.570 0.178 0.000 2.339 11 I HA 0.256 4.427 4.170 0.001 0.000 0.290 11 I C 0.049 176.335 176.117 0.281 0.000 0.994 11 I CA -0.755 60.684 61.300 0.231 0.000 1.191 11 I CB 0.554 38.670 38.000 0.194 0.000 1.343 11 I HN 0.346 nan 8.210 nan 0.000 0.458 12 F N 9.255 129.297 119.950 0.154 0.000 2.399 12 F HA 0.473 5.000 4.527 0.001 0.000 0.342 12 F C -0.591 175.316 175.800 0.179 0.000 1.106 12 F CA -0.118 57.941 58.000 0.099 0.000 1.196 12 F CB 0.571 39.597 39.000 0.043 0.000 1.163 12 F HN 0.413 nan 8.300 nan 0.000 0.547 13 Y N 2.247 122.001 120.300 -0.910 0.000 2.597 13 Y HA 0.652 5.202 4.550 0.001 0.000 0.340 13 Y C -1.782 173.615 175.900 -0.838 0.000 1.097 13 Y CA -1.671 56.060 58.100 -0.614 0.000 1.037 13 Y CB 1.082 39.383 38.460 -0.265 0.000 1.305 13 Y HN 0.507 nan 8.280 nan 0.000 0.463 14 K N 1.206 121.347 120.400 -0.433 0.000 2.203 14 K HA 0.438 4.759 4.320 0.001 0.000 0.251 14 K C -1.715 174.705 176.600 -0.300 0.000 0.944 14 K CA -0.962 55.012 56.287 -0.521 0.000 0.829 14 K CB 1.559 33.594 32.500 -0.775 0.000 1.125 14 K HN 0.741 nan 8.250 nan 0.000 0.430 15 D N 2.385 122.632 120.400 -0.254 0.000 2.323 15 D HA 0.208 4.849 4.640 0.001 0.000 0.242 15 D C -1.492 174.913 176.300 0.175 0.000 1.347 15 D CA -0.405 53.595 54.000 -0.001 0.000 0.988 15 D CB 0.493 41.416 40.800 0.205 0.000 1.314 15 D HN 0.295 nan 8.370 nan 0.000 0.564 16 W N 2.583 123.932 121.300 0.082 0.000 2.719 16 W HA 0.767 5.427 4.660 0.001 0.000 0.352 16 W C 0.903 177.469 176.519 0.079 0.000 1.085 16 W CA -0.396 56.993 57.345 0.072 0.000 1.187 16 W CB 1.330 30.837 29.460 0.080 0.000 1.417 16 W HN 0.648 nan 8.180 nan 0.000 0.557 17 G N 1.494 110.469 108.800 0.292 0.000 2.566 17 G HA2 -0.102 3.858 3.960 0.001 0.000 0.599 17 G HA3 -0.102 3.858 3.960 0.001 0.000 0.599 17 G C -3.008 171.967 174.900 0.124 0.000 1.292 17 G CA -1.476 43.737 45.100 0.188 0.000 0.922 17 G HN 0.234 nan 8.290 nan 0.000 0.514 18 P HA 0.239 nan 4.420 nan 0.000 0.265 18 P C 0.955 178.290 177.300 0.057 0.000 1.193 18 P CA -0.235 62.897 63.100 0.053 0.000 0.765 18 P CB 0.512 32.227 31.700 0.024 0.000 0.823 19 R N 2.483 123.011 120.500 0.047 0.000 2.193 19 R HA -0.085 4.255 4.340 0.001 0.000 0.229 19 R C 0.858 177.176 176.300 0.030 0.000 1.110 19 R CA 1.338 57.464 56.100 0.043 0.000 0.988 19 R CB -0.578 29.744 30.300 0.037 0.000 0.871 19 R HN 0.643 nan 8.270 nan 0.000 0.458 20 D N -0.498 119.915 120.400 0.022 0.000 2.395 20 D HA 0.061 4.701 4.640 0.001 0.000 0.213 20 D C 0.691 176.998 176.300 0.011 0.000 1.110 20 D CA -0.140 53.868 54.000 0.013 0.000 0.835 20 D CB 0.023 40.827 40.800 0.006 0.000 0.965 20 D HN -0.015 nan 8.370 nan 0.000 0.505 21 G N 1.032 109.843 108.800 0.019 0.000 2.572 21 G HA2 0.348 4.309 3.960 0.001 0.000 0.261 21 G HA3 0.348 4.309 3.960 0.001 0.000 0.261 21 G C -0.236 174.694 174.900 0.050 0.000 1.197 21 G CA -0.722 44.386 45.100 0.013 0.000 0.870 21 G HN 0.295 nan 8.290 nan 0.000 0.548 22 L N 2.252 123.522 121.223 0.079 0.000 2.455 22 L HA 0.256 4.597 4.340 0.001 0.000 0.272 22 L C -1.696 175.272 176.870 0.163 0.000 1.174 22 L CA -1.377 53.546 54.840 0.138 0.000 0.869 22 L CB 1.042 43.248 42.059 0.244 0.000 1.130 22 L HN 0.263 nan 8.230 nan 0.000 0.474 23 P HA 0.181 nan 4.420 nan 0.000 0.292 23 P C -1.313 175.887 177.300 -0.166 0.000 1.287 23 P CA -0.234 62.843 63.100 -0.039 0.000 0.800 23 P CB 1.580 33.238 31.700 -0.070 0.000 0.945 24 V N 4.635 124.390 119.914 -0.264 0.000 2.444 24 V HA 0.306 4.426 4.120 0.001 0.000 0.294 24 V C 0.137 175.805 176.094 -0.709 0.000 1.022 24 V CA -0.722 61.229 62.300 -0.581 0.000 0.850 24 V CB 2.102 33.466 31.823 -0.766 0.000 0.992 24 V HN 0.257 nan 8.190 nan 0.000 0.426 25 V N 5.354 124.747 119.914 -0.869 0.000 2.417 25 V HA 0.562 4.682 4.120 0.001 0.000 0.291 25 V C -0.720 174.883 176.094 -0.818 0.000 1.024 25 V CA -0.500 61.358 62.300 -0.737 0.000 0.861 25 V CB 1.588 32.935 31.823 -0.793 0.000 0.985 25 V HN 0.662 nan 8.190 nan 0.000 0.436 26 F N 3.010 122.606 119.950 -0.589 0.000 2.458 26 F HA 0.540 5.067 4.527 0.001 0.000 0.336 26 F C 0.568 176.050 175.800 -0.530 0.000 1.114 26 F CA -0.447 57.019 58.000 -0.891 0.000 0.987 26 F CB 1.338 39.288 39.000 -1.749 0.000 1.130 26 F HN 0.459 nan 8.300 nan 0.000 0.458 27 H N 1.988 121.060 119.070 0.004 0.000 2.685 27 H HA 0.192 4.749 4.556 0.001 0.000 0.307 27 H C -0.400 175.212 175.328 0.473 0.000 1.017 27 H CA -0.806 55.356 56.048 0.189 0.000 1.237 27 H CB 0.862 30.687 29.762 0.105 0.000 1.409 27 H HN 0.743 nan 8.280 nan 0.000 0.488 28 H N 1.498 120.896 119.070 0.547 0.000 2.671 28 H HA 0.388 4.944 4.556 0.001 0.000 0.372 28 H C 0.656 176.042 175.328 0.096 0.000 1.227 28 H CA -0.341 55.886 56.048 0.298 0.000 1.426 28 H CB 0.703 30.469 29.762 0.007 0.000 1.480 28 H HN 0.619 nan 8.280 nan 0.000 0.611 29 G N -0.260 108.667 108.800 0.212 0.000 2.525 29 G HA2 0.209 4.170 3.960 0.001 0.000 0.287 29 G HA3 0.209 4.170 3.960 0.001 0.000 0.287 29 G C -1.285 173.714 174.900 0.164 0.000 1.350 29 G CA -1.134 44.033 45.100 0.111 0.000 1.039 29 G HN 0.809 nan 8.290 nan 0.000 0.513 30 W N 0.953 122.205 121.300 -0.081 0.000 2.261 30 W HA 0.562 5.223 4.660 0.001 0.000 0.323 30 W C -1.955 174.379 176.519 -0.307 0.000 1.243 30 W CA -2.281 55.011 57.345 -0.089 0.000 1.210 30 W CB 1.653 31.100 29.460 -0.022 0.000 1.149 30 W HN 0.246 nan 8.180 nan 0.000 0.562 31 P HA 0.179 nan 4.420 nan 0.000 0.209 31 P C -0.484 176.173 177.300 -1.072 0.000 1.872 31 P CA 0.125 62.266 63.100 -1.598 0.000 1.020 31 P CB 0.105 30.218 31.700 -2.645 0.000 1.813 32 L N -0.442 120.400 121.223 -0.635 0.000 2.812 32 L HA 0.667 5.008 4.340 0.001 0.000 0.172 32 L C 1.113 177.508 176.870 -0.791 0.000 1.892 32 L CA -0.538 53.862 54.840 -0.733 0.000 2.525 32 L CB -0.233 41.387 42.059 -0.732 0.000 2.930 32 L HN 0.143 nan 8.230 nan 0.000 0.625 33 S N -2.137 112.954 115.700 -1.014 0.000 2.727 33 S HA 0.521 4.991 4.470 0.001 0.000 0.278 33 S C 0.126 174.351 174.600 -0.626 0.000 1.186 33 S CA -0.135 57.464 58.200 -1.002 0.000 0.836 33 S CB 1.034 63.959 63.200 -0.459 0.000 1.186 33 S HN 0.548 nan 8.310 nan 0.000 0.499 34 A N 0.344 123.053 122.820 -0.186 0.000 2.125 34 A HA 0.031 4.351 4.320 0.001 0.000 0.219 34 A C 1.305 178.945 177.584 0.092 0.000 1.156 34 A CA 1.768 53.882 52.037 0.128 0.000 0.671 34 A CB -1.142 17.958 19.000 0.166 0.000 0.794 34 A HN 0.764 nan 8.150 nan 0.000 0.459 35 D N -0.323 120.061 120.400 -0.027 0.000 2.348 35 D HA -0.066 4.575 4.640 0.001 0.000 0.216 35 D C 1.217 177.498 176.300 -0.032 0.000 0.970 35 D CA 0.957 54.978 54.000 0.036 0.000 0.889 35 D CB -0.267 40.578 40.800 0.075 0.000 0.912 35 D HN 0.477 nan 8.370 nan 0.000 0.524 36 D N -1.181 119.062 120.400 -0.261 0.000 2.309 36 D HA -0.125 4.516 4.640 0.001 0.000 0.212 36 D C 0.945 177.006 176.300 -0.398 0.000 0.968 36 D CA 0.692 54.449 54.000 -0.405 0.000 0.882 36 D CB -0.029 40.407 40.800 -0.606 0.000 0.918 36 D HN 0.327 nan 8.370 nan 0.000 0.503 37 W N 0.322 121.565 121.300 -0.096 0.000 3.278 37 W HA 0.153 4.814 4.660 0.001 0.000 0.308 37 W C 1.544 177.980 176.519 -0.139 0.000 1.253 37 W CA -0.721 56.508 57.345 -0.192 0.000 1.759 37 W CB 0.358 29.596 29.460 -0.371 0.000 1.093 37 W HN -0.173 nan 8.180 nan 0.000 0.648 38 D N 0.721 121.214 120.400 0.156 0.000 2.204 38 D HA -0.332 4.308 4.640 0.001 0.000 0.189 38 D C 1.937 178.342 176.300 0.175 0.000 1.006 38 D CA 1.725 55.839 54.000 0.190 0.000 0.855 38 D CB -0.792 40.109 40.800 0.170 0.000 0.946 38 D HN 0.156 nan 8.370 nan 0.000 0.448 39 N N 0.370 119.148 118.700 0.129 0.000 2.043 39 N HA -0.198 4.542 4.740 0.001 0.000 0.193 39 N C 1.719 177.350 175.510 0.201 0.000 1.037 39 N CA 1.540 54.669 53.050 0.132 0.000 0.851 39 N CB -0.065 38.462 38.487 0.068 0.000 1.027 39 N HN 0.128 nan 8.380 nan 0.000 0.422 40 Q N 0.175 120.093 119.800 0.197 0.000 2.167 40 Q HA 0.097 4.437 4.340 0.001 0.000 0.202 40 Q C 2.232 178.402 176.000 0.283 0.000 0.970 40 Q CA 1.153 57.135 55.803 0.298 0.000 0.855 40 Q CB -0.145 28.738 28.738 0.242 0.000 0.911 40 Q HN 0.464 nan 8.270 nan 0.000 0.438 41 M N -0.643 118.996 119.600 0.065 0.000 2.132 41 M HA -0.134 4.347 4.480 0.001 0.000 0.263 41 M C 1.699 178.222 176.300 0.371 0.000 1.065 41 M CA 1.255 56.654 55.300 0.164 0.000 1.122 41 M CB -0.128 32.544 32.600 0.120 0.000 1.365 41 M HN 0.214 nan 8.290 nan 0.000 0.411 42 L N -1.285 120.139 121.223 0.334 0.000 2.093 42 L HA -0.185 4.155 4.340 0.001 0.000 0.208 42 L C 2.468 179.511 176.870 0.288 0.000 1.085 42 L CA 1.160 56.168 54.840 0.279 0.000 0.755 42 L CB -0.723 41.460 42.059 0.205 0.000 0.904 42 L HN 0.264 nan 8.230 nan 0.000 0.435 43 F N 0.556 120.622 119.950 0.193 0.000 2.102 43 F HA -0.245 4.282 4.527 0.001 0.000 0.298 43 F C 2.184 178.098 175.800 0.190 0.000 1.105 43 F CA 1.530 59.618 58.000 0.147 0.000 1.239 43 F CB -0.339 38.712 39.000 0.085 0.000 0.991 43 F HN -0.143 nan 8.300 nan 0.000 0.474 44 F N 0.333 120.477 119.950 0.324 0.000 2.146 44 F HA -0.147 4.381 4.527 0.001 0.000 0.298 44 F C 2.282 178.262 175.800 0.300 0.000 1.096 44 F CA 1.302 59.480 58.000 0.296 0.000 1.275 44 F CB -0.797 38.434 39.000 0.384 0.000 1.008 44 F HN -0.056 nan 8.300 nan 0.000 0.480 45 L N -0.299 121.167 121.223 0.404 0.000 2.043 45 L HA -0.291 4.050 4.340 0.001 0.000 0.212 45 L C 2.661 179.591 176.870 0.100 0.000 1.075 45 L CA 1.827 56.825 54.840 0.264 0.000 0.752 45 L CB -0.824 41.375 42.059 0.235 0.000 0.891 45 L HN 0.265 nan 8.230 nan 0.000 0.432 46 S N -1.933 113.764 115.700 -0.005 0.000 2.469 46 S HA -0.189 4.281 4.470 0.001 0.000 0.238 46 S C 1.539 175.905 174.600 -0.390 0.000 0.998 46 S CA 0.774 58.856 58.200 -0.198 0.000 0.957 46 S CB -0.452 62.586 63.200 -0.270 0.000 0.764 46 S HN 0.492 nan 8.310 nan 0.000 0.514 47 H N 0.647 119.650 119.070 -0.111 0.000 2.505 47 H HA 0.334 4.891 4.556 0.001 0.000 0.289 47 H C 1.557 176.809 175.328 -0.127 0.000 1.052 47 H CA 0.283 56.272 56.048 -0.099 0.000 1.156 47 H CB 0.175 29.882 29.762 -0.092 0.000 1.507 47 H HN 0.616 nan 8.280 nan 0.000 0.548 48 G N 0.819 109.601 108.800 -0.031 0.000 2.137 48 G HA2 -0.283 3.677 3.960 0.001 0.000 0.237 48 G HA3 -0.283 3.677 3.960 0.001 0.000 0.237 48 G C -0.405 174.391 174.900 -0.174 0.000 1.002 48 G CA -0.145 44.884 45.100 -0.118 0.000 0.702 48 G HN 0.332 nan 8.290 nan 0.000 0.515 49 Y N -0.423 119.975 120.300 0.163 0.000 2.354 49 Y HA 0.617 5.167 4.550 0.001 0.000 0.322 49 Y C 1.100 177.089 175.900 0.148 0.000 1.253 49 Y CA -0.822 57.378 58.100 0.166 0.000 1.272 49 Y CB 0.759 39.373 38.460 0.257 0.000 1.255 49 Y HN 0.178 nan 8.280 nan 0.000 0.500 50 R N 1.954 122.610 120.500 0.260 0.000 2.308 50 R HA 0.535 4.875 4.340 0.001 0.000 0.305 50 R C -1.594 174.807 176.300 0.168 0.000 1.053 50 R CA -0.500 55.708 56.100 0.181 0.000 0.957 50 R CB 0.377 30.741 30.300 0.107 0.000 1.022 50 R HN 0.601 nan 8.270 nan 0.000 0.461 51 V N 3.240 123.265 119.914 0.184 0.000 2.487 51 V HA 0.590 4.711 4.120 0.001 0.000 0.298 51 V C -0.341 175.767 176.094 0.025 0.000 1.028 51 V CA -0.880 61.520 62.300 0.167 0.000 0.860 51 V CB 1.494 33.507 31.823 0.317 0.000 0.991 51 V HN 0.663 nan 8.190 nan 0.000 0.427 52 I N 3.810 124.359 120.570 -0.035 0.000 2.569 52 I HA 0.944 5.114 4.170 0.001 0.000 0.296 52 I C 0.132 176.193 176.117 -0.093 0.000 1.028 52 I CA -0.751 60.483 61.300 -0.110 0.000 1.082 52 I CB 2.237 40.138 38.000 -0.166 0.000 1.264 52 I HN 0.998 nan 8.210 nan 0.000 0.429 53 A N 4.592 127.356 122.820 -0.093 0.000 2.513 53 A HA 0.654 4.974 4.320 0.001 0.000 0.296 53 A C -1.229 176.404 177.584 0.082 0.000 1.052 53 A CA -0.631 51.394 52.037 -0.021 0.000 0.714 53 A CB 1.011 19.995 19.000 -0.027 0.000 1.279 53 A HN 0.804 nan 8.150 nan 0.000 0.397 54 H N 0.436 119.497 119.070 -0.016 0.000 2.651 54 H HA 0.693 5.250 4.556 0.001 0.000 0.353 54 H C -1.631 173.832 175.328 0.225 0.000 1.178 54 H CA -1.015 55.079 56.048 0.078 0.000 1.224 54 H CB 1.213 30.976 29.762 0.002 0.000 1.702 54 H HN 0.409 nan 8.280 nan 0.000 0.550 55 D N 1.442 121.969 120.400 0.212 0.000 2.295 55 D HA 0.158 4.798 4.640 0.001 0.000 0.248 55 D C 0.610 177.014 176.300 0.174 0.000 1.154 55 D CA -0.415 53.691 54.000 0.177 0.000 0.857 55 D CB 1.436 42.373 40.800 0.229 0.000 1.117 55 D HN 0.420 nan 8.370 nan 0.000 0.468 56 R N 1.879 122.464 120.500 0.141 0.000 2.698 56 R HA 0.005 4.346 4.340 0.001 0.000 0.266 56 R C 0.415 176.835 176.300 0.200 0.000 1.026 56 R CA -0.464 55.612 56.100 -0.041 0.000 1.102 56 R CB 0.617 30.555 30.300 -0.605 0.000 0.978 56 R HN 0.473 nan 8.270 nan 0.000 0.436 57 R N 2.271 122.928 120.500 0.261 0.000 2.583 57 R HA 0.096 4.437 4.340 0.001 0.000 0.274 57 R C 0.628 177.244 176.300 0.527 0.000 0.998 57 R CA 0.474 56.785 56.100 0.352 0.000 1.081 57 R CB 0.103 30.602 30.300 0.333 0.000 0.940 57 R HN 0.857 nan 8.270 nan 0.000 0.413 58 G N 1.102 110.135 108.800 0.388 0.000 2.148 58 G HA2 -0.276 3.685 3.960 0.001 0.000 0.254 58 G HA3 -0.276 3.685 3.960 0.001 0.000 0.254 58 G C -0.649 174.313 174.900 0.103 0.000 0.981 58 G CA 0.729 45.986 45.100 0.262 0.000 0.670 58 G HN 0.858 nan 8.290 nan 0.000 0.528 59 H N -1.475 117.662 119.070 0.111 0.000 2.865 59 H HA 0.618 5.174 4.556 0.001 0.000 0.372 59 H C 1.104 176.421 175.328 -0.019 0.000 1.173 59 H CA 0.572 56.670 56.048 0.083 0.000 1.147 59 H CB 1.220 31.056 29.762 0.122 0.000 1.805 59 H HN 1.087 nan 8.280 nan 0.000 0.553 60 G N 1.043 109.845 108.800 0.003 0.000 2.685 60 G HA2 -0.416 3.545 3.960 0.001 0.000 0.329 60 G HA3 -0.416 3.545 3.960 0.001 0.000 0.329 60 G C 0.877 175.711 174.900 -0.110 0.000 1.271 60 G CA 1.066 46.103 45.100 -0.105 0.000 1.003 60 G HN 0.664 nan 8.290 nan 0.000 0.549 61 R N 0.760 121.161 120.500 -0.164 0.000 2.334 61 R HA 0.427 4.767 4.340 0.001 0.000 0.216 61 R C 1.215 177.509 176.300 -0.010 0.000 0.905 61 R CA 0.459 56.437 56.100 -0.203 0.000 1.064 61 R CB 0.369 30.300 30.300 -0.615 0.000 1.046 61 R HN 0.323 nan 8.270 nan 0.000 0.508 62 S N 0.812 116.573 115.700 0.102 0.000 2.608 62 S HA 0.039 4.510 4.470 0.001 0.000 0.261 62 S C 0.065 174.738 174.600 0.123 0.000 1.314 62 S CA -0.481 57.823 58.200 0.173 0.000 0.992 62 S CB 0.584 63.923 63.200 0.231 0.000 0.935 62 S HN 0.077 nan 8.310 nan 0.000 0.564 63 D N 1.370 121.849 120.400 0.131 0.000 2.354 63 D HA 0.119 4.759 4.640 0.001 0.000 0.238 63 D C 0.023 176.394 176.300 0.118 0.000 1.250 63 D CA 0.424 54.486 54.000 0.104 0.000 0.911 63 D CB 0.278 41.142 40.800 0.105 0.000 1.163 63 D HN 0.391 nan 8.370 nan 0.000 0.456 64 Q N 1.158 121.014 119.800 0.094 0.000 2.788 64 Q HA 0.302 4.643 4.340 0.001 0.000 0.261 64 Q C -2.089 173.991 176.000 0.134 0.000 1.029 64 Q CA -1.505 54.363 55.803 0.108 0.000 0.848 64 Q CB 1.443 30.199 28.738 0.031 0.000 1.185 64 Q HN 0.284 nan 8.270 nan 0.000 0.482 65 P HA 0.053 nan 4.420 nan 0.000 0.274 65 P C 0.519 177.948 177.300 0.214 0.000 1.256 65 P CA -0.229 62.958 63.100 0.145 0.000 0.795 65 P CB 1.519 33.277 31.700 0.097 0.000 1.038 66 S N -0.698 115.088 115.700 0.142 0.000 2.406 66 S HA 0.004 4.474 4.470 0.001 0.000 0.228 66 S C 0.931 175.648 174.600 0.196 0.000 1.020 66 S CA 1.368 59.664 58.200 0.160 0.000 0.965 66 S CB -0.463 62.787 63.200 0.083 0.000 0.798 66 S HN 0.841 nan 8.310 nan 0.000 0.488 67 T N -4.106 110.474 114.554 0.044 0.000 2.831 67 T HA 0.639 4.990 4.350 0.001 0.000 0.287 67 T C 0.706 175.182 174.700 -0.374 0.000 1.070 67 T CA -0.004 62.044 62.100 -0.085 0.000 1.010 67 T CB 1.103 69.954 68.868 -0.028 0.000 1.264 67 T HN 0.794 nan 8.240 nan 0.000 0.532 68 G N 0.656 109.266 108.800 -0.316 0.000 2.130 68 G HA2 -0.167 3.794 3.960 0.001 0.000 0.216 68 G HA3 -0.167 3.794 3.960 0.001 0.000 0.216 68 G C -0.005 174.660 174.900 -0.390 0.000 0.999 68 G CA -0.062 44.864 45.100 -0.289 0.000 0.686 68 G HN 1.026 nan 8.290 nan 0.000 0.515 69 H N 1.399 120.502 119.070 0.055 0.000 2.799 69 H HA 0.412 4.969 4.556 0.001 0.000 0.225 69 H C 0.423 175.639 175.328 -0.186 0.000 1.904 69 H CA 0.816 56.920 56.048 0.093 0.000 1.344 69 H CB -0.268 29.632 29.762 0.230 0.000 1.744 69 H HN 0.841 nan 8.280 nan 0.000 0.542 70 D N -1.204 118.839 120.400 -0.595 0.000 2.599 70 D HA 0.102 4.742 4.640 0.001 0.000 0.252 70 D C 1.003 176.833 176.300 -0.784 0.000 1.232 70 D CA -0.803 52.895 54.000 -0.503 0.000 0.819 70 D CB 0.964 41.629 40.800 -0.226 0.000 1.401 70 D HN -0.217 nan 8.370 nan 0.000 0.429 71 M N 0.571 119.977 119.600 -0.324 0.000 2.159 71 M HA -0.077 4.403 4.480 0.001 0.000 0.263 71 M C 0.647 176.945 176.300 -0.002 0.000 1.063 71 M CA 1.375 56.654 55.300 -0.036 0.000 1.110 71 M CB -0.877 31.816 32.600 0.155 0.000 1.374 71 M HN 0.544 nan 8.290 nan 0.000 0.411 72 D N -0.057 120.306 120.400 -0.061 0.000 2.097 72 D HA -0.104 4.537 4.640 0.001 0.000 0.195 72 D C 1.924 178.222 176.300 -0.004 0.000 0.989 72 D CA 1.633 55.624 54.000 -0.015 0.000 0.827 72 D CB -0.324 40.453 40.800 -0.038 0.000 0.966 72 D HN 0.312 nan 8.370 nan 0.000 0.456 73 T N 0.575 115.085 114.554 -0.072 0.000 2.821 73 T HA -0.148 4.203 4.350 0.001 0.000 0.267 73 T C 1.782 176.553 174.700 0.118 0.000 1.046 73 T CA 0.747 62.837 62.100 -0.016 0.000 1.139 73 T CB -0.345 68.474 68.868 -0.083 0.000 0.871 73 T HN 0.120 nan 8.240 nan 0.000 0.454 74 Y N 1.682 122.040 120.300 0.098 0.000 2.165 74 Y HA 0.047 4.597 4.550 0.001 0.000 0.286 74 Y C 2.777 178.739 175.900 0.104 0.000 1.155 74 Y CA 0.030 58.201 58.100 0.120 0.000 1.164 74 Y CB -1.364 37.186 38.460 0.149 0.000 0.978 74 Y HN 0.223 nan 8.280 nan 0.000 0.513 75 A N -0.242 122.738 122.820 0.266 0.000 1.969 75 A HA 0.026 4.346 4.320 0.001 0.000 0.218 75 A C 2.458 180.144 177.584 0.171 0.000 1.169 75 A CA 1.468 53.637 52.037 0.220 0.000 0.635 75 A CB -0.959 18.171 19.000 0.217 0.000 0.810 75 A HN 0.357 nan 8.150 nan 0.000 0.445 76 A N -0.106 122.790 122.820 0.127 0.000 1.968 76 A HA -0.082 4.238 4.320 0.001 0.000 0.217 76 A C 1.681 179.298 177.584 0.056 0.000 1.169 76 A CA 1.612 53.701 52.037 0.088 0.000 0.638 76 A CB -0.374 18.662 19.000 0.060 0.000 0.812 76 A HN 0.410 nan 8.150 nan 0.000 0.446 77 D N -0.196 120.247 120.400 0.071 0.000 2.144 77 D HA -0.084 4.557 4.640 0.001 0.000 0.200 77 D C 2.039 178.286 176.300 -0.088 0.000 0.978 77 D CA 1.198 55.218 54.000 0.033 0.000 0.833 77 D CB -0.314 40.553 40.800 0.113 0.000 0.961 77 D HN 0.203 nan 8.370 nan 0.000 0.470 78 V N 1.389 121.217 119.914 -0.143 0.000 2.343 78 V HA -0.241 3.879 4.120 0.001 0.000 0.247 78 V C 2.517 178.391 176.094 -0.367 0.000 1.051 78 V CA 1.817 63.883 62.300 -0.389 0.000 1.036 78 V CB -0.777 30.759 31.823 -0.479 0.000 0.654 78 V HN 0.185 nan 8.190 nan 0.000 0.451 79 A N -0.047 122.693 122.820 -0.133 0.000 1.902 79 A HA -0.119 4.201 4.320 0.001 0.000 0.217 79 A C 2.443 180.010 177.584 -0.028 0.000 1.181 79 A CA 2.055 54.118 52.037 0.043 0.000 0.623 79 A CB -0.785 18.319 19.000 0.174 0.000 0.818 79 A HN 0.575 nan 8.150 nan 0.000 0.443 80 A N -0.383 122.409 122.820 -0.047 0.000 1.883 80 A HA -0.089 4.231 4.320 0.001 0.000 0.217 80 A C 2.164 179.684 177.584 -0.106 0.000 1.186 80 A CA 1.849 53.856 52.037 -0.050 0.000 0.624 80 A CB -0.645 18.340 19.000 -0.025 0.000 0.822 80 A HN 0.778 nan 8.150 nan 0.000 0.444 81 L N 0.366 121.476 121.223 -0.188 0.000 2.056 81 L HA -0.106 4.234 4.340 0.001 0.000 0.207 81 L C 2.677 179.387 176.870 -0.267 0.000 1.078 81 L CA 2.955 57.620 54.840 -0.291 0.000 0.749 81 L CB -0.919 40.886 42.059 -0.424 0.000 0.901 81 L HN 0.550 nan 8.230 nan 0.000 0.433 82 T N -3.691 110.739 114.554 -0.208 0.000 2.995 82 T HA -0.166 4.185 4.350 0.001 0.000 0.269 82 T C 1.722 176.385 174.700 -0.061 0.000 1.091 82 T CA 1.199 63.227 62.100 -0.119 0.000 1.128 82 T CB -0.418 68.439 68.868 -0.018 0.000 0.891 82 T HN 0.595 nan 8.240 nan 0.000 0.492 83 E N 1.385 121.555 120.200 -0.051 0.000 2.051 83 E HA 0.049 4.400 4.350 0.001 0.000 0.189 83 E C 2.482 179.055 176.600 -0.045 0.000 0.979 83 E CA 0.745 57.128 56.400 -0.028 0.000 0.803 83 E CB -0.440 29.253 29.700 -0.012 0.000 0.761 83 E HN 0.583 nan 8.360 nan 0.000 0.451 84 A N 1.081 123.859 122.820 -0.072 0.000 1.978 84 A HA -0.128 4.192 4.320 0.001 0.000 0.220 84 A C 2.073 179.612 177.584 -0.076 0.000 1.170 84 A CA 1.122 53.119 52.037 -0.067 0.000 0.636 84 A CB -0.435 18.519 19.000 -0.076 0.000 0.810 84 A HN 0.339 nan 8.150 nan 0.000 0.448 85 L N -1.704 119.449 121.223 -0.116 0.000 2.554 85 L HA 0.081 4.421 4.340 0.001 0.000 0.225 85 L C 0.437 177.274 176.870 -0.054 0.000 1.104 85 L CA 0.422 55.203 54.840 -0.099 0.000 0.866 85 L CB -0.245 41.714 42.059 -0.166 0.000 1.047 85 L HN 0.386 nan 8.230 nan 0.000 0.468 86 D N 1.474 121.848 120.400 -0.043 0.000 2.737 86 D HA -0.186 4.455 4.640 0.001 0.000 0.238 86 D C -0.219 176.073 176.300 -0.012 0.000 1.157 86 D CA 0.453 54.441 54.000 -0.019 0.000 0.694 86 D CB -0.900 39.894 40.800 -0.010 0.000 1.021 86 D HN 0.119 nan 8.370 nan 0.000 0.420 87 L N 0.797 122.013 121.223 -0.012 0.000 2.417 87 L HA 0.457 4.797 4.340 0.001 0.000 0.268 87 L C 1.151 178.036 176.870 0.026 0.000 1.158 87 L CA -0.251 54.589 54.840 -0.000 0.000 0.819 87 L CB 0.832 42.889 42.059 -0.003 0.000 1.112 87 L HN 0.023 nan 8.230 nan 0.000 0.458 88 R N 1.031 121.544 120.500 0.022 0.000 2.673 88 R HA 0.358 4.699 4.340 0.001 0.000 0.281 88 R C 0.282 176.599 176.300 0.028 0.000 0.991 88 R CA -0.379 55.737 56.100 0.027 0.000 0.896 88 R CB 1.713 32.022 30.300 0.015 0.000 1.201 88 R HN 0.828 nan 8.270 nan 0.000 0.457 89 G N 0.961 109.780 108.800 0.032 0.000 2.249 89 G HA2 -0.293 3.668 3.960 0.001 0.000 0.273 89 G HA3 -0.293 3.668 3.960 0.001 0.000 0.273 89 G C 0.215 175.132 174.900 0.029 0.000 1.036 89 G CA 0.569 45.685 45.100 0.027 0.000 0.824 89 G HN 0.831 nan 8.290 nan 0.000 0.504 90 A N -0.995 121.857 122.820 0.054 0.000 2.351 90 A HA 0.716 5.037 4.320 0.001 0.000 0.257 90 A C 0.505 178.095 177.584 0.010 0.000 1.087 90 A CA 0.090 52.129 52.037 0.003 0.000 0.798 90 A CB 1.170 20.194 19.000 0.040 0.000 1.033 90 A HN 1.136 nan 8.150 nan 0.000 0.488 91 V N 3.651 123.476 119.914 -0.149 0.000 2.394 91 V HA 0.267 4.388 4.120 0.001 0.000 0.282 91 V C -0.129 175.776 176.094 -0.315 0.000 1.031 91 V CA -0.387 61.829 62.300 -0.141 0.000 0.881 91 V CB 0.970 32.674 31.823 -0.198 0.000 0.982 91 V HN 0.874 nan 8.190 nan 0.000 0.451 92 H N 5.471 124.459 119.070 -0.136 0.000 2.504 92 H HA 0.531 5.087 4.556 0.001 0.000 0.322 92 H C -0.703 174.505 175.328 -0.200 0.000 1.055 92 H CA -0.306 55.657 56.048 -0.141 0.000 1.231 92 H CB 1.923 31.662 29.762 -0.039 0.000 1.417 92 H HN 0.464 nan 8.280 nan 0.000 0.472 93 I N 2.597 123.019 120.570 -0.247 0.000 2.389 93 I HA 0.325 4.495 4.170 0.001 0.000 0.288 93 I C 0.503 176.613 176.117 -0.011 0.000 0.999 93 I CA -0.594 60.582 61.300 -0.206 0.000 1.129 93 I CB 2.024 39.754 38.000 -0.450 0.000 1.288 93 I HN 0.538 nan 8.210 nan 0.000 0.444 94 G N 4.496 113.346 108.800 0.084 0.000 2.566 94 G HA2 0.397 4.357 3.960 0.001 0.000 0.311 94 G HA3 0.397 4.357 3.960 0.001 0.000 0.311 94 G C -1.628 173.448 174.900 0.293 0.000 1.322 94 G CA -0.317 44.903 45.100 0.200 0.000 0.969 94 G HN 0.673 nan 8.290 nan 0.000 0.490 95 H N 1.955 121.213 119.070 0.314 0.000 2.489 95 H HA 0.551 5.107 4.556 0.001 0.000 0.343 95 H C 0.717 176.050 175.328 0.008 0.000 1.086 95 H CA 0.384 56.507 56.048 0.126 0.000 1.198 95 H CB 1.938 31.738 29.762 0.064 0.000 1.490 95 H HN 0.803 nan 8.280 nan 0.000 0.504 96 S N 2.836 118.116 115.700 -0.699 0.000 4.114 96 S HA -0.337 4.134 4.470 0.001 0.000 0.618 96 S C 1.654 176.094 174.600 -0.266 0.000 1.937 96 S CA 2.217 60.088 58.200 -0.548 0.000 4.228 96 S CB -1.612 61.098 63.200 -0.816 0.000 0.216 96 S HN 0.880 nan 8.310 nan 0.000 0.528 97 T N 2.141 116.563 114.554 -0.221 0.000 2.778 97 T HA 0.002 4.353 4.350 0.001 0.000 0.269 97 T C 1.783 176.449 174.700 -0.058 0.000 1.050 97 T CA 2.003 64.046 62.100 -0.095 0.000 1.137 97 T CB -1.153 67.715 68.868 -0.000 0.000 0.860 97 T HN 0.950 nan 8.240 nan 0.000 0.468 98 G N 0.604 109.368 108.800 -0.060 0.000 2.471 98 G HA2 0.007 3.968 3.960 0.001 0.000 0.219 98 G HA3 0.007 3.968 3.960 0.001 0.000 0.219 98 G C 1.640 176.514 174.900 -0.043 0.000 1.125 98 G CA 0.786 45.889 45.100 0.005 0.000 0.775 98 G HN 0.567 nan 8.290 nan 0.000 0.548 99 G N 0.695 109.439 108.800 -0.093 0.000 2.422 99 G HA2 0.103 4.064 3.960 0.001 0.000 0.218 99 G HA3 0.103 4.064 3.960 0.001 0.000 0.218 99 G C 1.672 176.396 174.900 -0.293 0.000 1.140 99 G CA 1.222 46.229 45.100 -0.154 0.000 0.775 99 G HN 0.504 nan 8.290 nan 0.000 0.545 100 G N 0.492 109.061 108.800 -0.384 0.000 2.394 100 G HA2 -0.140 3.821 3.960 0.001 0.000 0.215 100 G HA3 -0.140 3.821 3.960 0.001 0.000 0.215 100 G C 1.489 176.207 174.900 -0.304 0.000 1.165 100 G CA 1.083 45.700 45.100 -0.805 0.000 0.784 100 G HN 0.527 nan 8.290 nan 0.000 0.535 101 E N 0.042 120.219 120.200 -0.038 0.000 2.085 101 E HA -0.121 4.229 4.350 0.001 0.000 0.194 101 E C 2.564 179.147 176.600 -0.028 0.000 0.994 101 E CA 1.179 57.636 56.400 0.094 0.000 0.801 101 E CB -0.123 29.660 29.700 0.138 0.000 0.743 101 E HN 0.225 nan 8.360 nan 0.000 0.453 102 V N 1.233 121.020 119.914 -0.211 0.000 2.295 102 V HA -0.289 3.832 4.120 0.001 0.000 0.246 102 V C 2.492 178.512 176.094 -0.123 0.000 1.049 102 V CA 1.900 64.031 62.300 -0.282 0.000 1.024 102 V CB -0.835 30.788 31.823 -0.332 0.000 0.648 102 V HN 0.496 nan 8.190 nan 0.000 0.447 103 A N -0.016 122.718 122.820 -0.144 0.000 1.883 103 A HA -0.306 4.014 4.320 0.001 0.000 0.217 103 A C 2.356 179.944 177.584 0.006 0.000 1.186 103 A CA 2.409 54.393 52.037 -0.088 0.000 0.624 103 A CB -0.586 18.325 19.000 -0.147 0.000 0.822 103 A HN 0.512 nan 8.150 nan 0.000 0.444 104 R N -2.112 118.446 120.500 0.096 0.000 2.075 104 R HA -0.154 4.187 4.340 0.001 0.000 0.232 104 R C 2.088 178.433 176.300 0.075 0.000 1.126 104 R CA 1.776 57.960 56.100 0.140 0.000 0.963 104 R CB -0.545 29.898 30.300 0.238 0.000 0.858 104 R HN 0.631 nan 8.270 nan 0.000 0.435 105 Y N 0.218 120.493 120.300 -0.041 0.000 2.163 105 Y HA -0.152 4.399 4.550 0.001 0.000 0.288 105 Y C 1.815 177.635 175.900 -0.134 0.000 1.136 105 Y CA 1.619 59.667 58.100 -0.087 0.000 1.147 105 Y CB -0.402 37.980 38.460 -0.130 0.000 0.987 105 Y HN -0.129 nan 8.280 nan 0.000 0.509 106 V N 0.808 120.500 119.914 -0.369 0.000 2.407 106 V HA -0.305 3.815 4.120 0.001 0.000 0.248 106 V C 2.717 178.623 176.094 -0.313 0.000 1.055 106 V CA 1.804 63.843 62.300 -0.435 0.000 1.049 106 V CB -1.583 30.109 31.823 -0.218 0.000 0.662 106 V HN 0.587 nan 8.190 nan 0.000 0.455 107 A N -0.330 122.379 122.820 -0.186 0.000 1.972 107 A HA -0.174 4.147 4.320 0.001 0.000 0.219 107 A C 2.291 179.788 177.584 -0.145 0.000 1.169 107 A CA 1.560 53.524 52.037 -0.122 0.000 0.635 107 A CB -0.349 18.620 19.000 -0.051 0.000 0.810 107 A HN 0.537 nan 8.150 nan 0.000 0.446 108 R N -1.023 119.363 120.500 -0.191 0.000 2.397 108 R HA 0.366 4.706 4.340 0.001 0.000 0.241 108 R C 0.521 176.681 176.300 -0.233 0.000 0.914 108 R CA 0.289 56.292 56.100 -0.161 0.000 1.071 108 R CB 0.238 30.481 30.300 -0.095 0.000 1.116 108 R HN 0.427 nan 8.270 nan 0.000 0.524 109 A N 1.691 124.263 122.820 -0.413 0.000 2.386 109 A HA 0.097 4.417 4.320 0.001 0.000 0.248 109 A C -0.125 177.327 177.584 -0.219 0.000 1.082 109 A CA -0.276 51.481 52.037 -0.467 0.000 0.789 109 A CB 0.270 18.774 19.000 -0.827 0.000 1.025 109 A HN 0.224 nan 8.150 nan 0.000 0.490 110 E N 1.645 121.767 120.200 -0.129 0.000 2.465 110 E HA 0.147 4.498 4.350 0.001 0.000 0.260 110 E C -2.212 174.343 176.600 -0.074 0.000 0.980 110 E CA -1.136 55.222 56.400 -0.071 0.000 0.927 110 E CB -0.130 29.552 29.700 -0.030 0.000 0.934 110 E HN 0.393 nan 8.360 nan 0.000 0.459 111 P HA -0.026 nan 4.420 nan 0.000 0.266 111 P C 0.707 177.987 177.300 -0.033 0.000 1.195 111 P CA 0.703 63.772 63.100 -0.052 0.000 0.768 111 P CB 0.642 32.316 31.700 -0.042 0.000 0.838 112 G N 2.462 111.245 108.800 -0.027 0.000 2.268 112 G HA2 -0.289 3.671 3.960 0.001 0.000 0.240 112 G HA3 -0.289 3.671 3.960 0.001 0.000 0.240 112 G C 1.403 176.306 174.900 0.005 0.000 1.010 112 G CA -0.166 44.928 45.100 -0.010 0.000 0.618 112 G HN 0.492 nan 8.290 nan 0.000 0.516 113 R N -0.064 120.439 120.500 0.005 0.000 2.115 113 R HA 0.189 4.530 4.340 0.001 0.000 0.226 113 R C 0.765 177.116 176.300 0.086 0.000 1.100 113 R CA 1.372 57.502 56.100 0.049 0.000 0.980 113 R CB -0.008 30.329 30.300 0.062 0.000 0.875 113 R HN 0.421 nan 8.270 nan 0.000 0.445 114 V N -0.142 119.793 119.914 0.035 0.000 2.495 114 V HA 0.349 4.470 4.120 0.001 0.000 0.298 114 V C 0.523 176.639 176.094 0.037 0.000 1.031 114 V CA -0.277 62.066 62.300 0.072 0.000 0.871 114 V CB 1.700 33.514 31.823 -0.016 0.000 0.988 114 V HN 0.134 nan 8.190 nan 0.000 0.432 115 A N 4.399 127.250 122.820 0.053 0.000 1.942 115 A HA 0.428 4.748 4.320 0.001 0.000 0.209 115 A C 0.756 178.349 177.584 0.015 0.000 1.214 115 A CA 0.650 52.696 52.037 0.015 0.000 0.686 115 A CB 0.344 19.342 19.000 -0.003 0.000 0.871 115 A HN 0.707 nan 8.150 nan 0.000 0.460 116 K N -2.054 118.375 120.400 0.049 0.000 2.555 116 K HA 0.693 5.014 4.320 0.001 0.000 0.279 116 K C -1.399 175.299 176.600 0.163 0.000 0.986 116 K CA -0.305 56.041 56.287 0.099 0.000 0.880 116 K CB 2.362 34.884 32.500 0.037 0.000 1.474 116 K HN 0.328 nan 8.250 nan 0.000 0.433 117 A N 0.780 123.732 122.820 0.220 0.000 2.539 117 A HA 0.772 5.093 4.320 0.001 0.000 0.296 117 A C -1.547 176.078 177.584 0.069 0.000 1.073 117 A CA -0.662 51.449 52.037 0.124 0.000 0.700 117 A CB 1.722 20.751 19.000 0.047 0.000 1.296 117 A HN 0.268 nan 8.150 nan 0.000 0.405 118 V N 1.748 121.649 119.914 -0.022 0.000 2.577 118 V HA 0.430 4.550 4.120 0.001 0.000 0.303 118 V C -0.817 175.239 176.094 -0.064 0.000 1.042 118 V CA -0.244 61.988 62.300 -0.114 0.000 0.872 118 V CB 1.519 33.277 31.823 -0.108 0.000 0.998 118 V HN 0.718 nan 8.190 nan 0.000 0.423 119 L N 5.470 126.654 121.223 -0.065 0.000 2.295 119 L HA 0.595 4.936 4.340 0.001 0.000 0.281 119 L C -0.646 176.227 176.870 0.006 0.000 1.018 119 L CA -0.645 54.174 54.840 -0.036 0.000 0.841 119 L CB 1.534 43.560 42.059 -0.054 0.000 1.218 119 L HN 0.359 nan 8.230 nan 0.000 0.424 120 V N 1.666 121.606 119.914 0.043 0.000 2.370 120 V HA 0.209 4.329 4.120 0.001 0.000 0.279 120 V C 0.784 176.844 176.094 -0.056 0.000 1.029 120 V CA -0.435 61.899 62.300 0.056 0.000 0.870 120 V CB 1.383 33.302 31.823 0.159 0.000 0.984 120 V HN 0.950 nan 8.190 nan 0.000 0.451 121 S N 2.067 117.606 115.700 -0.268 0.000 3.521 121 S HA -0.192 4.279 4.470 0.001 0.000 0.362 121 S C 0.511 174.904 174.600 -0.344 0.000 1.044 121 S CA 0.686 58.472 58.200 -0.690 0.000 1.091 121 S CB -1.113 61.760 63.200 -0.545 0.000 0.908 121 S HN 1.459 nan 8.310 nan 0.000 0.473 122 A N 0.623 123.378 122.820 -0.108 0.000 2.293 122 A HA 0.732 5.052 4.320 0.001 0.000 0.302 122 A C 1.519 179.107 177.584 0.006 0.000 1.119 122 A CA -0.232 51.758 52.037 -0.078 0.000 0.823 122 A CB 0.633 19.580 19.000 -0.087 0.000 1.097 122 A HN 1.141 nan 8.150 nan 0.000 0.491 123 V N -1.669 118.207 119.914 -0.063 0.000 2.515 123 V HA 0.012 4.133 4.120 0.001 0.000 0.250 123 V C -1.534 174.586 176.094 0.044 0.000 1.058 123 V CA 0.444 62.755 62.300 0.018 0.000 1.064 123 V CB -2.206 29.668 31.823 0.085 0.000 0.675 123 V HN 0.609 nan 8.190 nan 0.000 0.461 124 P HA 0.153 nan 4.420 nan 0.000 0.269 124 P C -2.144 175.186 177.300 0.050 0.000 1.217 124 P CA -0.936 62.185 63.100 0.035 0.000 0.783 124 P CB -0.172 31.468 31.700 -0.100 0.000 0.898 125 P HA -0.039 nan 4.420 nan 0.000 0.215 125 P C -0.048 177.400 177.300 0.248 0.000 1.157 125 P CA 1.147 64.340 63.100 0.155 0.000 0.859 125 P CB 0.375 32.121 31.700 0.077 0.000 0.786 126 V N -1.504 118.504 119.914 0.156 0.000 2.852 126 V HA 0.230 4.351 4.120 0.001 0.000 0.300 126 V C 0.373 176.526 176.094 0.098 0.000 1.205 126 V CA -0.521 61.853 62.300 0.124 0.000 0.940 126 V CB 1.719 33.565 31.823 0.038 0.000 1.047 126 V HN -0.151 nan 8.190 nan 0.000 0.429 127 M N 4.137 123.796 119.600 0.098 0.000 2.299 127 M HA 0.188 4.669 4.480 0.001 0.000 0.264 127 M C 0.835 177.215 176.300 0.133 0.000 1.095 127 M CA 1.121 56.498 55.300 0.127 0.000 1.165 127 M CB 0.366 33.064 32.600 0.163 0.000 1.349 127 M HN 0.503 nan 8.290 nan 0.000 0.446 128 V N 2.351 122.301 119.914 0.061 0.000 2.924 128 V HA 0.020 4.141 4.120 0.001 0.000 0.305 128 V C 0.317 176.456 176.094 0.076 0.000 1.073 128 V CA -0.240 62.130 62.300 0.116 0.000 1.098 128 V CB 0.896 32.727 31.823 0.012 0.000 1.000 128 V HN 0.235 nan 8.190 nan 0.000 0.484 129 K N 4.228 124.679 120.400 0.085 0.000 2.412 129 K HA 0.353 4.674 4.320 0.001 0.000 0.281 129 K C -0.121 176.492 176.600 0.021 0.000 1.027 129 K CA 0.402 56.715 56.287 0.043 0.000 0.989 129 K CB 0.430 32.950 32.500 0.034 0.000 0.935 129 K HN 0.986 nan 8.250 nan 0.000 0.475 130 S N 1.964 117.669 115.700 0.008 0.000 2.790 130 S HA 0.198 4.668 4.470 0.001 0.000 0.292 130 S C 0.114 174.711 174.600 -0.005 0.000 1.197 130 S CA -0.868 57.330 58.200 -0.003 0.000 0.851 130 S CB 0.858 64.050 63.200 -0.013 0.000 1.217 130 S HN 0.638 nan 8.310 nan 0.000 0.526 131 D N 1.648 122.043 120.400 -0.010 0.000 2.178 131 D HA -0.045 4.596 4.640 0.001 0.000 0.201 131 D C 1.742 178.037 176.300 -0.009 0.000 0.980 131 D CA 2.095 56.089 54.000 -0.009 0.000 0.842 131 D CB -0.493 40.300 40.800 -0.012 0.000 0.948 131 D HN 0.797 nan 8.370 nan 0.000 0.472 132 T N -2.328 112.220 114.554 -0.011 0.000 3.086 132 T HA 0.036 4.386 4.350 0.001 0.000 0.250 132 T C 0.575 175.272 174.700 -0.005 0.000 1.074 132 T CA -0.283 61.811 62.100 -0.010 0.000 0.988 132 T CB 0.038 68.898 68.868 -0.014 0.000 0.988 132 T HN -0.135 nan 8.240 nan 0.000 0.530 133 N N 1.675 120.375 118.700 -0.001 0.000 2.722 133 N HA 0.314 5.055 4.740 0.001 0.000 0.242 133 N C -2.281 173.234 175.510 0.009 0.000 1.398 133 N CA -1.929 51.124 53.050 0.005 0.000 0.755 133 N CB 1.680 40.174 38.487 0.011 0.000 1.268 133 N HN -0.078 nan 8.380 nan 0.000 0.522 134 P HA 0.038 nan 4.420 nan 0.000 0.225 134 P C -0.119 177.185 177.300 0.008 0.000 1.156 134 P CA 0.861 63.965 63.100 0.005 0.000 0.787 134 P CB 0.573 32.274 31.700 0.001 0.000 0.802 135 D N -0.165 120.241 120.400 0.009 0.000 2.340 135 D HA 0.101 4.742 4.640 0.001 0.000 0.220 135 D C 1.517 177.830 176.300 0.022 0.000 1.039 135 D CA 0.263 54.270 54.000 0.011 0.000 0.866 135 D CB -0.504 40.300 40.800 0.006 0.000 0.913 135 D HN 0.111 nan 8.370 nan 0.000 0.523 136 G N 0.106 108.925 108.800 0.032 0.000 2.712 136 G HA2 0.292 4.253 3.960 0.001 0.000 0.258 136 G HA3 0.292 4.253 3.960 0.001 0.000 0.258 136 G C -0.015 174.923 174.900 0.064 0.000 1.241 136 G CA -0.515 44.621 45.100 0.059 0.000 0.923 136 G HN 0.134 nan 8.290 nan 0.000 0.548 137 L N 1.664 122.954 121.223 0.112 0.000 2.350 137 L HA 0.299 4.640 4.340 0.001 0.000 0.275 137 L C -1.686 175.219 176.870 0.058 0.000 1.099 137 L CA -1.785 53.090 54.840 0.057 0.000 0.808 137 L CB 1.744 43.825 42.059 0.038 0.000 1.149 137 L HN 0.327 nan 8.230 nan 0.000 0.442 138 P HA -0.058 nan 4.420 nan 0.000 0.269 138 P C 0.626 177.902 177.300 -0.039 0.000 1.215 138 P CA -0.384 62.696 63.100 -0.034 0.000 0.780 138 P CB 0.893 32.551 31.700 -0.070 0.000 0.898 139 L N 2.267 123.513 121.223 0.037 0.000 2.127 139 L HA -0.173 4.167 4.340 0.001 0.000 0.211 139 L C 2.153 179.007 176.870 -0.028 0.000 1.089 139 L CA 2.116 57.017 54.840 0.102 0.000 0.757 139 L CB -1.058 41.035 42.059 0.056 0.000 0.899 139 L HN 0.486 nan 8.230 nan 0.000 0.434 140 E N -0.760 119.378 120.200 -0.104 0.000 2.160 140 E HA -0.188 4.163 4.350 0.001 0.000 0.195 140 E C 2.152 178.574 176.600 -0.296 0.000 0.991 140 E CA 1.268 57.577 56.400 -0.151 0.000 0.810 140 E CB -0.947 28.684 29.700 -0.115 0.000 0.742 140 E HN 0.368 nan 8.360 nan 0.000 0.466 141 V N 0.818 120.445 119.914 -0.478 0.000 2.332 141 V HA -0.249 3.871 4.120 0.001 0.000 0.248 141 V C 2.150 177.587 176.094 -1.095 0.000 1.055 141 V CA 1.979 63.795 62.300 -0.807 0.000 1.038 141 V CB -0.700 30.521 31.823 -1.003 0.000 0.651 141 V HN 0.117 nan 8.190 nan 0.000 0.450 142 F N -0.039 119.648 119.950 -0.439 0.000 2.293 142 F HA -0.009 4.518 4.527 0.001 0.000 0.297 142 F C 2.201 177.848 175.800 -0.256 0.000 1.089 142 F CA 0.831 58.604 58.000 -0.378 0.000 1.377 142 F CB -0.683 38.177 39.000 -0.233 0.000 1.051 142 F HN 0.178 nan 8.300 nan 0.000 0.511 143 D N 0.443 120.785 120.400 -0.097 0.000 2.144 143 D HA -0.135 4.506 4.640 0.001 0.000 0.200 143 D C 2.041 178.291 176.300 -0.083 0.000 0.978 143 D CA 1.113 55.072 54.000 -0.068 0.000 0.833 143 D CB -0.286 40.480 40.800 -0.057 0.000 0.961 143 D HN 0.371 nan 8.370 nan 0.000 0.470 144 E N -0.249 119.857 120.200 -0.158 0.000 2.051 144 E HA -0.151 4.199 4.350 0.001 0.000 0.192 144 E C 2.029 178.618 176.600 -0.020 0.000 0.991 144 E CA 0.626 56.961 56.400 -0.109 0.000 0.799 144 E CB -0.130 29.482 29.700 -0.146 0.000 0.748 144 E HN 0.212 nan 8.360 nan 0.000 0.449 145 F N 1.200 121.138 119.950 -0.021 0.000 2.069 145 F HA -0.153 4.375 4.527 0.001 0.000 0.298 145 F C 2.390 178.087 175.800 -0.171 0.000 1.113 145 F CA 1.127 59.113 58.000 -0.023 0.000 1.214 145 F CB -0.958 38.202 39.000 0.267 0.000 0.978 145 F HN -0.077 nan 8.300 nan 0.000 0.474 146 R N -0.011 120.541 120.500 0.086 0.000 2.094 146 R HA -0.198 4.143 4.340 0.001 0.000 0.239 146 R C 2.395 178.747 176.300 0.086 0.000 1.137 146 R CA 1.676 57.735 56.100 -0.067 0.000 0.943 146 R CB -0.854 29.291 30.300 -0.260 0.000 0.850 146 R HN 0.296 nan 8.270 nan 0.000 0.433 147 A N 0.683 123.523 122.820 0.034 0.000 1.930 147 A HA -0.053 4.268 4.320 0.001 0.000 0.217 147 A C 2.310 179.872 177.584 -0.036 0.000 1.175 147 A CA 1.524 53.585 52.037 0.040 0.000 0.627 147 A CB -0.538 18.471 19.000 0.016 0.000 0.815 147 A HN 0.431 nan 8.150 nan 0.000 0.443 148 A N -0.345 122.369 122.820 -0.177 0.000 1.930 148 A HA -0.031 4.290 4.320 0.001 0.000 0.217 148 A C 2.195 179.583 177.584 -0.326 0.000 1.175 148 A CA 1.464 53.325 52.037 -0.294 0.000 0.627 148 A CB -0.599 18.099 19.000 -0.505 0.000 0.815 148 A HN 0.591 nan 8.150 nan 0.000 0.443 149 L N -0.607 120.372 121.223 -0.407 0.000 2.017 149 L HA -0.141 4.200 4.340 0.001 0.000 0.208 149 L C 2.810 179.721 176.870 0.068 0.000 1.073 149 L CA 1.672 56.487 54.840 -0.041 0.000 0.745 149 L CB -0.356 41.859 42.059 0.259 0.000 0.894 149 L HN 0.367 nan 8.230 nan 0.000 0.432 150 A N -0.469 122.430 122.820 0.132 0.000 1.933 150 A HA -0.132 4.188 4.320 0.001 0.000 0.218 150 A C 2.371 179.968 177.584 0.022 0.000 1.175 150 A CA 1.641 53.725 52.037 0.077 0.000 0.628 150 A CB -0.885 18.179 19.000 0.107 0.000 0.814 150 A HN 0.593 nan 8.150 nan 0.000 0.444 151 A N -1.078 121.753 122.820 0.020 0.000 1.897 151 A HA 0.027 4.347 4.320 0.001 0.000 0.215 151 A C 1.133 178.732 177.584 0.026 0.000 1.181 151 A CA 1.564 53.612 52.037 0.018 0.000 0.620 151 A CB -0.117 18.895 19.000 0.020 0.000 0.821 151 A HN 0.484 nan 8.150 nan 0.000 0.443 152 N N -1.635 117.088 118.700 0.038 0.000 2.839 152 N HA 0.111 4.852 4.740 0.001 0.000 0.230 152 N C 0.198 175.753 175.510 0.075 0.000 1.388 152 N CA -0.240 52.846 53.050 0.059 0.000 0.747 152 N CB 0.486 39.024 38.487 0.084 0.000 1.411 152 N HN 0.324 nan 8.380 nan 0.000 0.556 153 R N 1.735 122.231 120.500 -0.006 0.000 2.081 153 R HA -0.047 4.294 4.340 0.001 0.000 0.235 153 R C 1.617 177.831 176.300 -0.144 0.000 1.131 153 R CA 2.067 58.077 56.100 -0.149 0.000 0.960 153 R CB -0.023 30.106 30.300 -0.285 0.000 0.856 153 R HN 0.443 nan 8.270 nan 0.000 0.436 154 A N 0.306 123.132 122.820 0.011 0.000 1.940 154 A HA -0.254 4.066 4.320 0.001 0.000 0.219 154 A C 2.046 179.881 177.584 0.418 0.000 1.176 154 A CA 1.774 53.967 52.037 0.259 0.000 0.631 154 A CB -0.487 18.697 19.000 0.306 0.000 0.814 154 A HN 0.458 nan 8.150 nan 0.000 0.446 155 Q N -1.802 118.166 119.800 0.279 0.000 2.163 155 Q HA 0.013 4.353 4.340 0.001 0.000 0.198 155 Q C 1.623 177.815 176.000 0.320 0.000 0.954 155 Q CA 1.239 57.199 55.803 0.261 0.000 0.851 155 Q CB -0.478 28.373 28.738 0.188 0.000 0.928 155 Q HN 0.555 nan 8.270 nan 0.000 0.459 156 F N -0.421 119.635 119.950 0.176 0.000 2.216 156 F HA -0.178 4.350 4.527 0.001 0.000 0.300 156 F C 0.971 177.002 175.800 0.385 0.000 1.085 156 F CA 1.209 59.349 58.000 0.234 0.000 1.326 156 F CB -0.134 38.997 39.000 0.218 0.000 1.027 156 F HN 0.148 nan 8.300 nan 0.000 0.497 157 Y N -0.153 120.266 120.300 0.198 0.000 2.529 157 Y HA 0.127 4.678 4.550 0.001 0.000 0.290 157 Y C 2.102 178.157 175.900 0.259 0.000 1.177 157 Y CA -0.165 58.042 58.100 0.178 0.000 1.305 157 Y CB -0.835 37.771 38.460 0.242 0.000 1.047 157 Y HN 0.159 nan 8.280 nan 0.000 0.522 158 I N -0.885 119.905 120.570 0.366 0.000 2.494 158 I HA -0.151 4.020 4.170 0.001 0.000 0.250 158 I C 1.679 177.775 176.117 -0.035 0.000 1.112 158 I CA 0.646 62.028 61.300 0.137 0.000 1.438 158 I CB -0.036 38.001 38.000 0.062 0.000 1.111 158 I HN -0.072 nan 8.210 nan 0.000 0.431 159 D N 1.044 121.438 120.400 -0.010 0.000 2.104 159 D HA -0.145 4.495 4.640 0.001 0.000 0.194 159 D C 2.356 178.540 176.300 -0.194 0.000 0.994 159 D CA 1.197 55.172 54.000 -0.042 0.000 0.830 159 D CB -0.380 40.470 40.800 0.083 0.000 0.959 159 D HN 0.107 nan 8.370 nan 0.000 0.452 160 V N 2.101 121.744 119.914 -0.451 0.000 2.261 160 V HA -0.157 3.964 4.120 0.001 0.000 0.246 160 V C -0.612 175.080 176.094 -0.669 0.000 1.047 160 V CA 1.899 63.843 62.300 -0.594 0.000 1.015 160 V CB -1.569 29.730 31.823 -0.874 0.000 0.642 160 V HN 0.229 nan 8.190 nan 0.000 0.446 161 P HA -0.042 nan 4.420 nan 0.000 0.222 161 P C 1.686 178.872 177.300 -0.190 0.000 1.153 161 P CA 1.256 63.866 63.100 -0.817 0.000 0.798 161 P CB 0.054 31.129 31.700 -1.042 0.000 0.796 162 S N -0.699 114.936 115.700 -0.108 0.000 2.453 162 S HA 0.072 4.543 4.470 0.001 0.000 0.231 162 S C 1.791 176.445 174.600 0.090 0.000 1.005 162 S CA 1.281 59.527 58.200 0.077 0.000 0.949 162 S CB -0.489 62.727 63.200 0.027 0.000 0.774 162 S HN 0.333 nan 8.310 nan 0.000 0.510 163 G N 1.749 110.544 108.800 -0.009 0.000 2.529 163 G HA2 0.158 4.118 3.960 0.001 0.000 0.220 163 G HA3 0.158 4.118 3.960 0.001 0.000 0.220 163 G C -1.588 173.308 174.900 -0.008 0.000 1.976 163 G CA 0.050 45.161 45.100 0.018 0.000 0.789 163 G HN 0.289 nan 8.290 nan 0.000 0.695 164 P HA 0.060 nan 4.420 nan 0.000 0.221 164 P C 1.585 178.836 177.300 -0.083 0.000 1.155 164 P CA 0.445 63.528 63.100 -0.028 0.000 0.812 164 P CB 0.064 31.769 31.700 0.009 0.000 0.801 165 F N 0.065 119.819 119.950 -0.327 0.000 2.095 165 F HA -0.189 4.338 4.527 0.001 0.000 0.298 165 F C 1.585 177.079 175.800 -0.509 0.000 1.104 165 F CA 1.828 59.565 58.000 -0.439 0.000 1.232 165 F CB -0.475 38.090 39.000 -0.725 0.000 0.987 165 F HN -0.178 nan 8.300 nan 0.000 0.475 166 Y N -0.539 119.626 120.300 -0.226 0.000 2.507 166 Y HA 0.343 4.893 4.550 0.001 0.000 0.254 166 Y C 1.533 177.141 175.900 -0.486 0.000 1.171 166 Y CA -0.115 57.678 58.100 -0.512 0.000 1.238 166 Y CB 0.229 37.894 38.460 -1.326 0.000 1.148 166 Y HN 0.122 nan 8.280 nan 0.000 0.525 167 G N -0.096 108.621 108.800 -0.139 0.000 2.179 167 G HA2 -0.344 3.617 3.960 0.001 0.000 0.257 167 G HA3 -0.344 3.617 3.960 0.001 0.000 0.257 167 G C 0.588 175.575 174.900 0.144 0.000 1.010 167 G CA 0.531 45.639 45.100 0.014 0.000 0.736 167 G HN 0.306 nan 8.290 nan 0.000 0.513 168 F N 1.284 121.304 119.950 0.117 0.000 2.699 168 F HA 0.073 4.601 4.527 0.001 0.000 0.298 168 F C 2.048 177.877 175.800 0.048 0.000 1.154 168 F CA 0.585 58.630 58.000 0.075 0.000 1.457 168 F CB -0.392 38.647 39.000 0.065 0.000 1.106 168 F HN 0.465 nan 8.300 nan 0.000 0.585 169 N N -0.046 118.774 118.700 0.200 0.000 2.398 169 N HA -0.071 4.669 4.740 0.001 0.000 0.188 169 N C 0.325 175.895 175.510 0.101 0.000 1.122 169 N CA 0.194 53.319 53.050 0.124 0.000 0.866 169 N CB -0.171 38.368 38.487 0.086 0.000 0.970 169 N HN -0.105 nan 8.380 nan 0.000 0.462 170 R N 1.237 121.807 120.500 0.116 0.000 2.404 170 R HA 0.179 4.520 4.340 0.001 0.000 0.291 170 R C -0.000 176.350 176.300 0.084 0.000 1.025 170 R CA -0.512 55.642 56.100 0.090 0.000 0.991 170 R CB 0.555 30.912 30.300 0.095 0.000 1.053 170 R HN 0.377 nan 8.270 nan 0.000 0.479 171 E N 0.316 120.553 120.200 0.061 0.000 2.415 171 E HA 0.112 4.462 4.350 0.001 0.000 0.263 171 E C 0.501 177.132 176.600 0.051 0.000 0.995 171 E CA 1.021 57.450 56.400 0.048 0.000 0.915 171 E CB 0.310 30.031 29.700 0.036 0.000 0.951 171 E HN 0.766 nan 8.360 nan 0.000 0.449 172 G N 2.503 111.329 108.800 0.044 0.000 2.179 172 G HA2 -0.319 3.641 3.960 0.001 0.000 0.260 172 G HA3 -0.319 3.641 3.960 0.001 0.000 0.260 172 G C 0.288 175.223 174.900 0.058 0.000 0.977 172 G CA 0.138 45.263 45.100 0.042 0.000 0.641 172 G HN 0.834 nan 8.290 nan 0.000 0.533 173 A N 0.024 122.895 122.820 0.084 0.000 2.386 173 A HA 0.650 4.971 4.320 0.001 0.000 0.248 173 A C 0.775 178.393 177.584 0.058 0.000 1.082 173 A CA 1.051 53.163 52.037 0.126 0.000 0.789 173 A CB 0.335 19.473 19.000 0.230 0.000 1.025 173 A HN 0.792 nan 8.150 nan 0.000 0.490 174 T N 1.928 116.509 114.554 0.046 0.000 2.737 174 T HA 0.404 4.755 4.350 0.001 0.000 0.296 174 T C -0.035 174.533 174.700 -0.221 0.000 0.922 174 T CA -0.128 61.935 62.100 -0.061 0.000 1.079 174 T CB 0.215 69.050 68.868 -0.055 0.000 0.892 174 T HN 0.389 nan 8.240 nan 0.000 0.514 175 V N 3.693 123.358 119.914 -0.416 0.000 2.465 175 V HA 0.491 4.611 4.120 0.001 0.000 0.279 175 V C 0.450 176.105 176.094 -0.731 0.000 1.045 175 V CA -0.629 61.089 62.300 -0.971 0.000 0.938 175 V CB 1.633 33.037 31.823 -0.698 0.000 0.986 175 V HN 0.883 nan 8.190 nan 0.000 0.467 176 S N 3.016 118.193 115.700 -0.873 0.000 2.530 176 S HA 0.290 4.760 4.470 0.001 0.000 0.322 176 S C 0.600 175.039 174.600 -0.268 0.000 1.085 176 S CA -0.559 57.422 58.200 -0.365 0.000 1.096 176 S CB 1.631 64.713 63.200 -0.198 0.000 0.988 176 S HN 0.729 nan 8.310 nan 0.000 0.466 177 Q N 4.731 124.417 119.800 -0.190 0.000 2.170 177 Q HA 0.046 4.386 4.340 0.001 0.000 0.203 177 Q C 1.908 177.881 176.000 -0.044 0.000 0.976 177 Q CA 2.435 58.174 55.803 -0.106 0.000 0.858 177 Q CB -0.914 27.766 28.738 -0.096 0.000 0.907 177 Q HN 0.945 nan 8.270 nan 0.000 0.433 178 G N 0.390 109.158 108.800 -0.054 0.000 2.440 178 G HA2 -0.240 3.720 3.960 0.001 0.000 0.218 178 G HA3 -0.240 3.720 3.960 0.001 0.000 0.218 178 G C 1.332 176.254 174.900 0.037 0.000 1.154 178 G CA 0.996 46.085 45.100 -0.019 0.000 0.767 178 G HN 0.403 nan 8.290 nan 0.000 0.552 179 L N 0.015 121.241 121.223 0.004 0.000 2.056 179 L HA -0.006 4.335 4.340 0.001 0.000 0.207 179 L C 2.897 179.850 176.870 0.138 0.000 1.078 179 L CA 0.630 55.462 54.840 -0.014 0.000 0.749 179 L CB -0.410 41.475 42.059 -0.289 0.000 0.901 179 L HN 0.219 nan 8.230 nan 0.000 0.433 180 I N 0.088 120.762 120.570 0.173 0.000 2.127 180 I HA -0.330 3.841 4.170 0.001 0.000 0.241 180 I C 2.135 178.390 176.117 0.231 0.000 1.075 180 I CA 1.468 62.890 61.300 0.203 0.000 1.334 180 I CB -0.475 37.607 38.000 0.137 0.000 1.040 180 I HN 0.279 nan 8.210 nan 0.000 0.405 181 D N -0.572 119.931 120.400 0.171 0.000 2.144 181 D HA -0.211 4.430 4.640 0.001 0.000 0.200 181 D C 2.017 178.528 176.300 0.351 0.000 0.978 181 D CA 1.295 55.417 54.000 0.203 0.000 0.833 181 D CB -0.515 40.339 40.800 0.089 0.000 0.961 181 D HN 0.487 nan 8.370 nan 0.000 0.470 182 H N -1.585 117.582 119.070 0.163 0.000 2.389 182 H HA -0.127 4.430 4.556 0.001 0.000 0.299 182 H C 2.078 177.494 175.328 0.146 0.000 1.081 182 H CA 0.885 57.008 56.048 0.125 0.000 1.345 182 H CB 0.005 29.799 29.762 0.053 0.000 1.393 182 H HN 0.235 nan 8.280 nan 0.000 0.520 183 W N 0.600 121.891 121.300 -0.015 0.000 2.355 183 W HA -0.254 4.406 4.660 0.001 0.000 0.309 183 W C 2.252 178.650 176.519 -0.203 0.000 1.206 183 W CA 1.357 58.567 57.345 -0.226 0.000 1.284 183 W CB -0.587 28.752 29.460 -0.202 0.000 1.145 183 W HN 0.341 nan 8.180 nan 0.000 0.502 184 W N 0.791 122.268 121.300 0.295 0.000 2.335 184 W HA -0.282 4.379 4.660 0.001 0.000 0.311 184 W C 2.269 178.846 176.519 0.097 0.000 1.213 184 W CA 2.390 59.879 57.345 0.239 0.000 1.274 184 W CB -0.895 28.678 29.460 0.188 0.000 1.148 184 W HN -0.003 nan 8.180 nan 0.000 0.498 185 L N 1.042 122.419 121.223 0.256 0.000 2.027 185 L HA -0.197 4.144 4.340 0.001 0.000 0.206 185 L C 2.416 179.169 176.870 -0.196 0.000 1.074 185 L CA 2.262 57.124 54.840 0.036 0.000 0.745 185 L CB -1.225 40.985 42.059 0.253 0.000 0.898 185 L HN 0.133 nan 8.230 nan 0.000 0.433 186 Q N -0.508 119.139 119.800 -0.255 0.000 2.084 186 Q HA -0.130 4.211 4.340 0.001 0.000 0.202 186 Q C 2.115 177.851 176.000 -0.440 0.000 0.978 186 Q CA 1.389 56.958 55.803 -0.390 0.000 0.844 186 Q CB -0.606 27.779 28.738 -0.588 0.000 0.898 186 Q HN 0.714 nan 8.270 nan 0.000 0.426 187 G N 0.692 109.144 108.800 -0.579 0.000 2.421 187 G HA2 -0.230 3.730 3.960 0.001 0.000 0.216 187 G HA3 -0.230 3.730 3.960 0.001 0.000 0.216 187 G C 1.337 176.182 174.900 -0.092 0.000 1.171 187 G CA 0.683 45.454 45.100 -0.548 0.000 0.775 187 G HN 0.145 nan 8.290 nan 0.000 0.543 188 M N 0.479 119.897 119.600 -0.303 0.000 2.394 188 M HA 0.181 4.662 4.480 0.001 0.000 0.264 188 M C 2.482 178.631 176.300 -0.253 0.000 1.073 188 M CA 0.482 55.562 55.300 -0.365 0.000 1.111 188 M CB -0.762 31.339 32.600 -0.832 0.000 1.401 188 M HN 0.182 nan 8.290 nan 0.000 0.448 189 M N -0.653 118.810 119.600 -0.227 0.000 2.175 189 M HA 0.003 4.483 4.480 0.001 0.000 0.264 189 M C 1.345 177.548 176.300 -0.162 0.000 1.063 189 M CA 0.727 55.924 55.300 -0.173 0.000 1.119 189 M CB -1.567 30.936 32.600 -0.161 0.000 1.377 189 M HN 0.199 nan 8.290 nan 0.000 0.415 190 G N -0.189 108.518 108.800 -0.155 0.000 2.621 190 G HA2 0.466 4.426 3.960 0.001 0.000 0.271 190 G HA3 0.466 4.426 3.960 0.001 0.000 0.271 190 G C -0.572 174.035 174.900 -0.487 0.000 1.236 190 G CA -0.221 44.711 45.100 -0.279 0.000 0.958 190 G HN 0.466 nan 8.290 nan 0.000 0.512 191 A N -0.662 121.795 122.820 -0.605 0.000 2.331 191 A HA 0.604 4.925 4.320 0.001 0.000 0.283 191 A C 1.482 178.739 177.584 -0.545 0.000 1.142 191 A CA 0.411 52.184 52.037 -0.439 0.000 0.812 191 A CB 0.912 19.758 19.000 -0.256 0.000 1.074 191 A HN 1.537 nan 8.150 nan 0.000 0.497 192 A N 2.426 125.074 122.820 -0.286 0.000 1.969 192 A HA -0.153 4.168 4.320 0.001 0.000 0.218 192 A C 1.889 179.439 177.584 -0.056 0.000 1.169 192 A CA 1.814 53.763 52.037 -0.147 0.000 0.635 192 A CB -0.637 18.306 19.000 -0.094 0.000 0.810 192 A HN 0.984 nan 8.150 nan 0.000 0.445 193 N N 0.999 119.633 118.700 -0.111 0.000 2.171 193 N HA -0.041 4.700 4.740 0.001 0.000 0.184 193 N C 1.735 177.149 175.510 -0.159 0.000 1.021 193 N CA 1.902 54.904 53.050 -0.080 0.000 0.854 193 N CB -0.966 37.472 38.487 -0.083 0.000 0.994 193 N HN 0.322 nan 8.380 nan 0.000 0.426 194 A N 1.158 123.754 122.820 -0.374 0.000 1.883 194 A HA -0.194 4.127 4.320 0.001 0.000 0.217 194 A C 2.048 179.718 177.584 0.143 0.000 1.186 194 A CA 1.623 53.392 52.037 -0.446 0.000 0.624 194 A CB -1.371 17.489 19.000 -0.234 0.000 0.822 194 A HN 0.625 nan 8.150 nan 0.000 0.444 195 H N -3.546 115.582 119.070 0.096 0.000 2.353 195 H HA -0.166 4.390 4.556 0.001 0.000 0.300 195 H C 2.075 177.745 175.328 0.569 0.000 1.090 195 H CA 1.525 57.813 56.048 0.400 0.000 1.327 195 H CB -0.175 29.751 29.762 0.273 0.000 1.383 195 H HN 0.669 nan 8.280 nan 0.000 0.508 196 Y N 2.051 122.575 120.300 0.373 0.000 2.114 196 Y HA -0.218 4.333 4.550 0.001 0.000 0.284 196 Y C 2.285 178.302 175.900 0.195 0.000 1.143 196 Y CA 1.607 59.870 58.100 0.271 0.000 1.135 196 Y CB 0.013 38.559 38.460 0.143 0.000 0.980 196 Y HN 0.164 nan 8.280 nan 0.000 0.499 197 E N -1.314 119.085 120.200 0.332 0.000 2.150 197 E HA -0.248 4.102 4.350 0.001 0.000 0.193 197 E C 2.341 179.043 176.600 0.169 0.000 0.985 197 E CA 1.072 57.607 56.400 0.226 0.000 0.814 197 E CB -0.575 29.279 29.700 0.258 0.000 0.752 197 E HN 0.506 nan 8.360 nan 0.000 0.466 198 C N 0.858 120.337 119.300 0.299 0.000 2.419 198 C HA -0.101 4.360 4.460 0.001 0.000 0.281 198 C C 2.558 177.503 174.990 -0.075 0.000 1.336 198 C CA 0.337 59.560 59.018 0.342 0.000 1.770 198 C CB -1.022 27.140 27.740 0.702 0.000 1.929 198 C HN 0.343 nan 8.230 nan 0.000 0.509 199 I N 1.222 121.608 120.570 -0.307 0.000 2.226 199 I HA -0.182 3.989 4.170 0.001 0.000 0.245 199 I C 2.802 178.376 176.117 -0.905 0.000 1.100 199 I CA 1.719 62.460 61.300 -0.931 0.000 1.374 199 I CB -0.542 37.145 38.000 -0.520 0.000 1.057 199 I HN 0.361 nan 8.210 nan 0.000 0.413 200 A N 0.636 123.181 122.820 -0.458 0.000 1.930 200 A HA -0.099 4.222 4.320 0.001 0.000 0.217 200 A C 2.537 179.929 177.584 -0.321 0.000 1.175 200 A CA 1.664 53.474 52.037 -0.378 0.000 0.627 200 A CB -0.743 18.133 19.000 -0.208 0.000 0.815 200 A HN 0.426 nan 8.150 nan 0.000 0.443 201 A N -0.025 122.686 122.820 -0.181 0.000 1.902 201 A HA 0.015 4.336 4.320 0.001 0.000 0.217 201 A C 1.967 179.576 177.584 0.042 0.000 1.181 201 A CA 1.700 53.716 52.037 -0.034 0.000 0.623 201 A CB -0.819 18.259 19.000 0.131 0.000 0.818 201 A HN 1.041 nan 8.150 nan 0.000 0.443 202 F N 0.989 120.947 119.950 0.013 0.000 2.367 202 F HA 0.050 4.578 4.527 0.001 0.000 0.298 202 F C 2.068 177.829 175.800 -0.064 0.000 1.094 202 F CA 1.303 59.330 58.000 0.045 0.000 1.409 202 F CB -0.899 38.100 39.000 -0.001 0.000 1.064 202 F HN 0.192 nan 8.300 nan 0.000 0.528 203 S N -0.768 114.651 115.700 -0.468 0.000 2.492 203 S HA 0.129 4.599 4.470 0.001 0.000 0.218 203 S C 1.370 175.734 174.600 -0.393 0.000 1.016 203 S CA 0.333 58.197 58.200 -0.560 0.000 0.916 203 S CB -0.408 61.796 63.200 -1.660 0.000 0.791 203 S HN 0.569 nan 8.310 nan 0.000 0.513 204 E N 1.091 121.097 120.200 -0.323 0.000 2.473 204 E HA 0.155 4.505 4.350 0.001 0.000 0.204 204 E C -0.403 176.078 176.600 -0.198 0.000 0.994 204 E CA 0.001 56.267 56.400 -0.224 0.000 0.945 204 E CB 0.522 30.095 29.700 -0.212 0.000 0.990 204 E HN 0.342 nan 8.360 nan 0.000 0.493 205 T N 1.770 116.186 114.554 -0.229 0.000 2.870 205 T HA 0.024 4.374 4.350 0.001 0.000 0.300 205 T C -0.236 174.155 174.700 -0.515 0.000 0.989 205 T CA -0.009 61.843 62.100 -0.412 0.000 1.139 205 T CB 0.759 69.281 68.868 -0.576 0.000 0.920 205 T HN -0.056 nan 8.240 nan 0.000 0.537 206 D N 1.579 121.712 120.400 -0.446 0.000 2.317 206 D HA 0.201 4.842 4.640 0.001 0.000 0.234 206 D C -0.238 175.825 176.300 -0.394 0.000 1.112 206 D CA -0.687 53.136 54.000 -0.295 0.000 0.840 206 D CB 0.485 41.194 40.800 -0.151 0.000 1.078 206 D HN 0.415 nan 8.370 nan 0.000 0.486 207 F N 1.608 121.552 119.950 -0.009 0.000 2.693 207 F HA 0.062 4.589 4.527 0.001 0.000 0.303 207 F C 2.326 178.117 175.800 -0.014 0.000 1.097 207 F CA -0.173 57.822 58.000 -0.008 0.000 1.330 207 F CB 0.200 39.201 39.000 0.000 0.000 1.067 207 F HN 0.292 nan 8.300 nan 0.000 0.565 208 T N -0.105 114.507 114.554 0.096 0.000 2.653 208 T HA -0.241 4.109 4.350 0.001 0.000 0.268 208 T C 1.487 176.211 174.700 0.040 0.000 1.035 208 T CA 2.151 64.285 62.100 0.057 0.000 1.154 208 T CB -0.216 68.664 68.868 0.021 0.000 0.862 208 T HN 0.186 nan 8.240 nan 0.000 0.441 209 D N 0.889 121.301 120.400 0.020 0.000 2.144 209 D HA -0.072 4.568 4.640 0.001 0.000 0.199 209 D C 2.075 178.389 176.300 0.022 0.000 0.984 209 D CA 0.821 54.826 54.000 0.009 0.000 0.834 209 D CB -0.409 40.384 40.800 -0.011 0.000 0.955 209 D HN 0.401 nan 8.370 nan 0.000 0.465 210 D N 0.418 120.851 120.400 0.055 0.000 2.097 210 D HA -0.100 4.540 4.640 0.001 0.000 0.195 210 D C 2.394 178.717 176.300 0.039 0.000 0.989 210 D CA 0.433 54.469 54.000 0.061 0.000 0.827 210 D CB -0.256 40.629 40.800 0.141 0.000 0.966 210 D HN 0.240 nan 8.370 nan 0.000 0.456 211 L N 0.587 121.844 121.223 0.057 0.000 2.079 211 L HA -0.184 4.156 4.340 0.001 0.000 0.210 211 L C 2.333 179.210 176.870 0.011 0.000 1.081 211 L CA 1.204 56.061 54.840 0.028 0.000 0.752 211 L CB -0.274 41.806 42.059 0.036 0.000 0.896 211 L HN -0.028 nan 8.230 nan 0.000 0.433 212 K N -0.335 120.071 120.400 0.011 0.000 2.288 212 K HA -0.078 4.242 4.320 0.001 0.000 0.201 212 K C 2.045 178.642 176.600 -0.006 0.000 1.048 212 K CA 0.734 57.022 56.287 0.002 0.000 0.956 212 K CB 0.049 32.549 32.500 0.001 0.000 0.746 212 K HN 0.276 nan 8.250 nan 0.000 0.461 213 R N 0.309 120.804 120.500 -0.009 0.000 2.276 213 R HA 0.153 4.494 4.340 0.001 0.000 0.196 213 R C 0.335 176.618 176.300 -0.028 0.000 0.961 213 R CA 0.152 56.240 56.100 -0.020 0.000 1.024 213 R CB 0.118 30.403 30.300 -0.025 0.000 0.940 213 R HN 0.099 nan 8.270 nan 0.000 0.480 214 I N 2.470 123.025 120.570 -0.024 0.000 2.471 214 I HA -0.049 4.121 4.170 0.001 0.000 0.286 214 I C 0.391 176.496 176.117 -0.020 0.000 1.079 214 I CA 0.029 61.310 61.300 -0.032 0.000 1.398 214 I CB 1.142 39.124 38.000 -0.029 0.000 1.403 214 I HN 0.143 nan 8.210 nan 0.000 0.530 215 D N 4.248 124.633 120.400 -0.024 0.000 2.423 215 D HA 0.016 4.657 4.640 0.001 0.000 0.208 215 D C 0.610 176.908 176.300 -0.002 0.000 1.068 215 D CA -0.057 53.935 54.000 -0.012 0.000 0.860 215 D CB -0.220 40.570 40.800 -0.017 0.000 0.992 215 D HN 0.263 nan 8.370 nan 0.000 0.504 216 V N -2.174 117.738 119.914 -0.003 0.000 3.376 216 V HA 0.378 4.498 4.120 0.001 0.000 0.303 216 V C -2.395 173.729 176.094 0.051 0.000 1.100 216 V CA -1.789 60.520 62.300 0.015 0.000 1.126 216 V CB -0.108 31.722 31.823 0.012 0.000 1.085 216 V HN -0.156 nan 8.190 nan 0.000 0.480 217 P HA 0.361 nan 4.420 nan 0.000 0.268 217 P C -0.858 176.623 177.300 0.301 0.000 1.204 217 P CA 0.011 63.210 63.100 0.165 0.000 0.768 217 P CB 0.767 32.546 31.700 0.132 0.000 0.842 218 V N 4.292 124.358 119.914 0.253 0.000 2.577 218 V HA 0.274 4.395 4.120 0.001 0.000 0.303 218 V C -0.252 175.789 176.094 -0.088 0.000 1.042 218 V CA -0.796 61.569 62.300 0.109 0.000 0.872 218 V CB 1.825 33.662 31.823 0.023 0.000 0.998 218 V HN 0.364 nan 8.190 nan 0.000 0.423 219 L N 6.738 127.649 121.223 -0.519 0.000 2.265 219 L HA 0.676 5.016 4.340 0.001 0.000 0.288 219 L C -0.466 176.228 176.870 -0.294 0.000 1.058 219 L CA 0.255 54.692 54.840 -0.672 0.000 0.809 219 L CB 1.478 42.690 42.059 -1.413 0.000 1.179 219 L HN 0.449 nan 8.230 nan 0.000 0.429 220 V N 5.990 125.820 119.914 -0.139 0.000 2.334 220 V HA 0.793 4.913 4.120 0.001 0.000 0.281 220 V C 0.318 176.438 176.094 0.044 0.000 1.016 220 V CA -0.201 62.077 62.300 -0.037 0.000 0.832 220 V CB 0.708 32.520 31.823 -0.018 0.000 0.999 220 V HN 0.993 nan 8.190 nan 0.000 0.439 221 A N 4.074 126.958 122.820 0.106 0.000 2.355 221 A HA 0.913 5.234 4.320 0.001 0.000 0.324 221 A C -0.868 176.910 177.584 0.324 0.000 1.117 221 A CA -0.496 51.691 52.037 0.250 0.000 0.785 221 A CB 1.176 20.330 19.000 0.256 0.000 1.254 221 A HN 0.983 nan 8.150 nan 0.000 0.453 222 H N -0.664 118.605 119.070 0.331 0.000 3.121 222 H HA 0.476 5.032 4.556 0.001 0.000 0.337 222 H C 0.030 175.574 175.328 0.360 0.000 1.198 222 H CA 0.100 56.335 56.048 0.311 0.000 1.274 222 H CB 1.518 31.459 29.762 0.298 0.000 1.954 222 H HN 1.064 nan 8.280 nan 0.000 0.531 223 G N 0.664 109.703 108.800 0.399 0.000 2.395 223 G HA2 0.278 4.239 3.960 0.001 0.000 0.283 223 G HA3 0.278 4.239 3.960 0.001 0.000 0.283 223 G C 1.049 176.078 174.900 0.215 0.000 1.178 223 G CA 0.083 45.331 45.100 0.247 0.000 0.837 223 G HN 0.723 nan 8.290 nan 0.000 0.518 224 T N -1.497 113.026 114.554 -0.052 0.000 3.118 224 T HA -0.038 4.312 4.350 0.001 0.000 0.260 224 T C 0.910 175.579 174.700 -0.051 0.000 1.139 224 T CA 1.046 62.990 62.100 -0.260 0.000 1.085 224 T CB 0.189 68.800 68.868 -0.429 0.000 0.934 224 T HN 0.374 nan 8.240 nan 0.000 0.518 225 D N 1.601 122.011 120.400 0.015 0.000 2.755 225 D HA 0.133 4.773 4.640 0.001 0.000 0.257 225 D C -0.566 175.775 176.300 0.068 0.000 1.291 225 D CA -0.596 53.424 54.000 0.033 0.000 0.836 225 D CB -0.467 40.342 40.800 0.016 0.000 1.059 225 D HN 0.210 nan 8.370 nan 0.000 0.486 226 D N 0.826 121.305 120.400 0.131 0.000 2.346 226 D HA 0.000 4.641 4.640 0.001 0.000 0.260 226 D C 0.546 176.896 176.300 0.082 0.000 1.252 226 D CA 0.279 54.367 54.000 0.146 0.000 0.895 226 D CB 0.926 41.913 40.800 0.312 0.000 1.097 226 D HN 0.323 nan 8.370 nan 0.000 0.489 227 Q N 2.064 121.871 119.800 0.013 0.000 2.360 227 Q HA 0.070 4.411 4.340 0.001 0.000 0.202 227 Q C 1.294 177.270 176.000 -0.040 0.000 0.915 227 Q CA 0.011 55.815 55.803 0.001 0.000 0.943 227 Q CB 1.093 29.834 28.738 0.004 0.000 1.064 227 Q HN 0.359 nan 8.270 nan 0.000 0.511 228 V N -0.961 118.843 119.914 -0.182 0.000 2.806 228 V HA 0.071 4.192 4.120 0.001 0.000 0.239 228 V C 0.559 176.547 176.094 -0.177 0.000 1.113 228 V CA 0.488 62.615 62.300 -0.287 0.000 1.137 228 V CB 1.162 32.443 31.823 -0.905 0.000 0.865 228 V HN -0.084 nan 8.190 nan 0.000 0.482 229 V N 3.014 122.806 119.914 -0.202 0.000 2.284 229 V HA 0.382 4.502 4.120 0.001 0.000 0.274 229 V C -2.665 173.557 176.094 0.213 0.000 1.023 229 V CA -1.895 60.440 62.300 0.058 0.000 0.808 229 V CB 1.007 32.891 31.823 0.103 0.000 1.035 229 V HN 0.323 nan 8.190 nan 0.000 0.445 230 P HA -0.020 nan 4.420 nan 0.000 0.263 230 P C 0.387 177.718 177.300 0.051 0.000 1.195 230 P CA 0.287 63.457 63.100 0.118 0.000 0.762 230 P CB 0.393 32.140 31.700 0.079 0.000 0.799 231 Y N 5.370 125.630 120.300 -0.066 0.000 2.081 231 Y HA -0.310 4.241 4.550 0.001 0.000 0.280 231 Y C 2.219 177.967 175.900 -0.253 0.000 1.163 231 Y CA 2.469 60.391 58.100 -0.297 0.000 1.135 231 Y CB -0.711 37.678 38.460 -0.118 0.000 0.970 231 Y HN 0.416 nan 8.280 nan 0.000 0.498 232 A N -0.685 122.091 122.820 -0.074 0.000 2.015 232 A HA -0.171 4.149 4.320 0.001 0.000 0.219 232 A C 1.718 179.196 177.584 -0.177 0.000 1.163 232 A CA 1.839 53.804 52.037 -0.121 0.000 0.646 232 A CB -0.729 18.308 19.000 0.063 0.000 0.806 232 A HN 0.569 nan 8.150 nan 0.000 0.448 233 D N -1.717 118.605 120.400 -0.130 0.000 2.340 233 D HA 0.378 5.018 4.640 0.001 0.000 0.220 233 D C 1.289 177.518 176.300 -0.117 0.000 1.039 233 D CA 0.866 54.815 54.000 -0.086 0.000 0.866 233 D CB 0.190 40.981 40.800 -0.015 0.000 0.913 233 D HN 0.359 nan 8.370 nan 0.000 0.523 234 A N -0.208 122.464 122.820 -0.247 0.000 2.083 234 A HA 0.584 4.904 4.320 0.001 0.000 0.210 234 A C 2.058 179.474 177.584 -0.280 0.000 2.137 234 A CA 0.657 52.571 52.037 -0.206 0.000 1.008 234 A CB -0.908 18.021 19.000 -0.118 0.000 1.306 234 A HN 0.106 nan 8.150 nan 0.000 0.632 235 A N 0.680 123.200 122.820 -0.500 0.000 1.851 235 A HA -0.026 4.295 4.320 0.001 0.000 0.216 235 A C 0.288 177.701 177.584 -0.285 0.000 1.195 235 A CA 2.240 54.055 52.037 -0.370 0.000 0.622 235 A CB -1.781 16.946 19.000 -0.454 0.000 0.831 235 A HN 0.460 nan 8.150 nan 0.000 0.444 236 P HA -0.157 nan 4.420 nan 0.000 0.218 236 P C 0.908 178.130 177.300 -0.129 0.000 1.149 236 P CA 1.529 64.514 63.100 -0.192 0.000 0.817 236 P CB -0.129 31.461 31.700 -0.183 0.000 0.785 237 K N -0.179 120.138 120.400 -0.138 0.000 2.103 237 K HA -0.012 4.309 4.320 0.001 0.000 0.204 237 K C 2.512 179.080 176.600 -0.054 0.000 1.052 237 K CA 1.217 57.457 56.287 -0.079 0.000 0.945 237 K CB -0.446 32.014 32.500 -0.068 0.000 0.722 237 K HN 0.035 nan 8.250 nan 0.000 0.443 238 S N 1.079 116.740 115.700 -0.065 0.000 2.356 238 S HA -0.164 4.306 4.470 0.001 0.000 0.223 238 S C 2.171 176.751 174.600 -0.033 0.000 1.032 238 S CA 1.353 59.530 58.200 -0.039 0.000 1.005 238 S CB -0.269 62.905 63.200 -0.044 0.000 0.867 238 S HN 0.448 nan 8.310 nan 0.000 0.449 239 A N 1.354 124.148 122.820 -0.044 0.000 1.972 239 A HA -0.154 4.167 4.320 0.001 0.000 0.219 239 A C 1.929 179.502 177.584 -0.019 0.000 1.169 239 A CA 1.507 53.526 52.037 -0.029 0.000 0.635 239 A CB -0.506 18.476 19.000 -0.031 0.000 0.810 239 A HN 0.591 nan 8.150 nan 0.000 0.446 240 E N -0.356 119.830 120.200 -0.024 0.000 2.208 240 E HA -0.054 4.297 4.350 0.001 0.000 0.193 240 E C 1.695 178.289 176.600 -0.010 0.000 0.988 240 E CA 0.849 57.239 56.400 -0.016 0.000 0.828 240 E CB -0.190 29.498 29.700 -0.019 0.000 0.763 240 E HN 0.643 nan 8.360 nan 0.000 0.478 241 L N 0.551 121.768 121.223 -0.010 0.000 2.341 241 L HA 0.054 4.394 4.340 0.001 0.000 0.214 241 L C 0.799 177.668 176.870 -0.001 0.000 1.115 241 L CA 0.045 54.883 54.840 -0.003 0.000 0.820 241 L CB 0.041 42.101 42.059 0.002 0.000 0.944 241 L HN 0.033 nan 8.230 nan 0.000 0.452 242 L N -0.452 120.770 121.223 -0.002 0.000 2.349 242 L HA 0.210 4.550 4.340 0.001 0.000 0.275 242 L C 1.435 178.308 176.870 0.005 0.000 1.115 242 L CA -0.261 54.580 54.840 0.001 0.000 0.820 242 L CB 1.370 43.429 42.059 -0.000 0.000 1.135 242 L HN -0.001 nan 8.230 nan 0.000 0.445 243 A N 2.947 125.771 122.820 0.006 0.000 1.858 243 A HA -0.151 4.170 4.320 0.001 0.000 0.216 243 A C 1.195 178.789 177.584 0.016 0.000 1.190 243 A CA 1.535 53.577 52.037 0.008 0.000 0.617 243 A CB -0.268 18.735 19.000 0.005 0.000 0.827 243 A HN 0.734 nan 8.150 nan 0.000 0.443 244 N N -0.209 118.506 118.700 0.025 0.000 3.012 244 N HA 0.526 5.267 4.740 0.001 0.000 0.270 244 N C -0.907 174.638 175.510 0.059 0.000 1.469 244 N CA 0.407 53.481 53.050 0.042 0.000 0.928 244 N CB 0.432 38.946 38.487 0.045 0.000 1.219 244 N HN 0.420 nan 8.380 nan 0.000 0.492 245 A N 0.743 123.589 122.820 0.042 0.000 2.337 245 A HA 0.780 5.101 4.320 0.001 0.000 0.331 245 A C -0.294 177.314 177.584 0.041 0.000 1.137 245 A CA -0.455 51.604 52.037 0.037 0.000 0.807 245 A CB 0.930 19.934 19.000 0.007 0.000 1.250 245 A HN 0.332 nan 8.150 nan 0.000 0.468 246 T N 1.736 116.307 114.554 0.028 0.000 2.792 246 T HA 0.482 4.833 4.350 0.001 0.000 0.280 246 T C -0.943 173.746 174.700 -0.018 0.000 0.990 246 T CA -0.185 61.929 62.100 0.024 0.000 0.960 246 T CB 0.946 69.857 68.868 0.071 0.000 0.939 246 T HN 0.527 nan 8.240 nan 0.000 0.439 247 L N 4.000 125.220 121.223 -0.005 0.000 2.272 247 L HA 0.556 4.897 4.340 0.001 0.000 0.289 247 L C -0.503 176.360 176.870 -0.011 0.000 1.032 247 L CA -0.104 54.735 54.840 -0.002 0.000 0.810 247 L CB 0.505 42.568 42.059 0.007 0.000 1.205 247 L HN 0.448 nan 8.230 nan 0.000 0.422 248 K N 3.607 124.001 120.400 -0.009 0.000 2.413 248 K HA 0.490 4.811 4.320 0.001 0.000 0.257 248 K C -0.930 175.596 176.600 -0.124 0.000 0.946 248 K CA -0.530 55.688 56.287 -0.115 0.000 0.823 248 K CB 1.859 34.291 32.500 -0.113 0.000 1.109 248 K HN 0.560 nan 8.250 nan 0.000 0.427 249 S N 2.076 117.632 115.700 -0.240 0.000 2.451 249 S HA 0.443 4.914 4.470 0.001 0.000 0.301 249 S C -1.336 173.026 174.600 -0.396 0.000 1.116 249 S CA -0.522 57.595 58.200 -0.139 0.000 1.093 249 S CB 0.363 63.503 63.200 -0.100 0.000 1.017 249 S HN 0.344 nan 8.310 nan 0.000 0.482 250 Y N 1.623 121.914 120.300 -0.016 0.000 2.376 250 Y HA 0.323 4.873 4.550 0.001 0.000 0.326 250 Y C 0.242 176.082 175.900 -0.100 0.000 0.970 250 Y CA -0.925 57.144 58.100 -0.051 0.000 1.248 250 Y CB 0.841 39.275 38.460 -0.043 0.000 1.117 250 Y HN 0.530 nan 8.280 nan 0.000 0.476 251 E N 1.928 122.116 120.200 -0.020 0.000 2.558 251 E HA 0.241 4.591 4.350 0.001 0.000 0.255 251 E C 1.182 177.757 176.600 -0.042 0.000 0.968 251 E CA 1.536 57.901 56.400 -0.059 0.000 0.939 251 E CB 0.215 29.882 29.700 -0.055 0.000 0.921 251 E HN 0.852 nan 8.360 nan 0.000 0.477 252 G N 3.594 112.362 108.800 -0.053 0.000 2.168 252 G HA2 -0.289 3.672 3.960 0.001 0.000 0.263 252 G HA3 -0.289 3.672 3.960 0.001 0.000 0.263 252 G C 0.195 175.066 174.900 -0.048 0.000 0.977 252 G CA 0.461 45.538 45.100 -0.038 0.000 0.659 252 G HN 0.432 nan 8.290 nan 0.000 0.533 253 L N 1.358 122.546 121.223 -0.059 0.000 2.421 253 L HA 0.484 4.824 4.340 0.001 0.000 0.263 253 L C -1.194 175.668 176.870 -0.013 0.000 1.122 253 L CA -2.007 52.768 54.840 -0.109 0.000 0.804 253 L CB 1.099 43.048 42.059 -0.183 0.000 1.150 253 L HN 0.014 nan 8.230 nan 0.000 0.457 254 P HA 0.129 nan 4.420 nan 0.000 0.301 254 P C 0.003 177.295 177.300 -0.012 0.000 1.309 254 P CA -0.329 62.783 63.100 0.019 0.000 0.782 254 P CB 0.949 32.668 31.700 0.032 0.000 1.282 255 H N -0.340 118.609 119.070 -0.202 0.000 2.387 255 H HA 0.010 4.566 4.556 0.001 0.000 0.299 255 H C 1.525 176.677 175.328 -0.294 0.000 1.090 255 H CA 2.278 58.127 56.048 -0.331 0.000 1.332 255 H CB -0.829 28.577 29.762 -0.593 0.000 1.386 255 H HN 0.514 nan 8.280 nan 0.000 0.516 256 G N 0.343 108.939 108.800 -0.341 0.000 3.782 256 G HA2 0.118 4.079 3.960 0.001 0.000 0.288 256 G HA3 0.118 4.079 3.960 0.001 0.000 0.288 256 G C 1.247 176.173 174.900 0.043 0.000 1.300 256 G CA 0.080 45.090 45.100 -0.150 0.000 1.261 256 G HN 0.570 nan 8.290 nan 0.000 0.591 257 M N -1.448 118.118 119.600 -0.056 0.000 2.446 257 M HA 0.149 4.629 4.480 0.001 0.000 0.263 257 M C 1.709 177.990 176.300 -0.030 0.000 1.066 257 M CA 1.242 56.556 55.300 0.024 0.000 1.087 257 M CB -0.405 32.153 32.600 -0.071 0.000 1.406 257 M HN 0.159 nan 8.290 nan 0.000 0.459 258 L N 0.190 121.326 121.223 -0.144 0.000 2.275 258 L HA -0.061 4.279 4.340 0.001 0.000 0.215 258 L C 2.177 178.996 176.870 -0.084 0.000 1.119 258 L CA 0.681 55.445 54.840 -0.127 0.000 0.790 258 L CB -0.320 41.617 42.059 -0.203 0.000 0.919 258 L HN 0.382 nan 8.230 nan 0.000 0.443 259 S N -1.772 113.899 115.700 -0.048 0.000 2.497 259 S HA -0.045 4.425 4.470 0.001 0.000 0.221 259 S C 1.944 176.507 174.600 -0.063 0.000 1.037 259 S CA 0.959 59.135 58.200 -0.040 0.000 0.920 259 S CB 0.231 63.435 63.200 0.007 0.000 0.800 259 S HN 0.568 nan 8.310 nan 0.000 0.505 260 T N -1.183 113.361 114.554 -0.016 0.000 3.044 260 T HA 0.119 4.470 4.350 0.001 0.000 0.255 260 T C 0.405 174.860 174.700 -0.408 0.000 1.073 260 T CA 0.589 62.608 62.100 -0.134 0.000 1.125 260 T CB -0.218 68.657 68.868 0.013 0.000 0.908 260 T HN 0.361 nan 8.240 nan 0.000 0.480 261 H N 1.406 120.454 119.070 -0.037 0.000 2.624 261 H HA 0.337 4.894 4.556 0.001 0.000 0.233 261 H C -1.918 173.353 175.328 -0.094 0.000 1.376 261 H CA -1.706 54.309 56.048 -0.055 0.000 1.137 261 H CB 1.079 30.802 29.762 -0.064 0.000 1.867 261 H HN 0.212 nan 8.280 nan 0.000 0.547 262 P HA -0.216 nan 4.420 nan 0.000 0.218 262 P C 1.423 178.651 177.300 -0.121 0.000 1.149 262 P CA 1.258 64.306 63.100 -0.087 0.000 0.817 262 P CB 0.606 32.257 31.700 -0.083 0.000 0.785 263 E N 0.575 120.732 120.200 -0.072 0.000 2.204 263 E HA -0.088 4.263 4.350 0.001 0.000 0.195 263 E C 1.868 178.448 176.600 -0.033 0.000 0.990 263 E CA 1.072 57.438 56.400 -0.057 0.000 0.821 263 E CB -1.396 28.297 29.700 -0.011 0.000 0.750 263 E HN 0.134 nan 8.360 nan 0.000 0.477 264 V N 1.204 121.115 119.914 -0.006 0.000 2.379 264 V HA -0.133 3.987 4.120 0.001 0.000 0.243 264 V C 2.556 178.630 176.094 -0.032 0.000 1.035 264 V CA 0.897 63.207 62.300 0.016 0.000 1.035 264 V CB -0.304 31.544 31.823 0.041 0.000 0.673 264 V HN 0.215 nan 8.190 nan 0.000 0.457 265 L N 0.376 121.521 121.223 -0.131 0.000 2.109 265 L HA -0.038 4.302 4.340 0.001 0.000 0.207 265 L C 2.330 179.145 176.870 -0.091 0.000 1.086 265 L CA 1.606 56.348 54.840 -0.163 0.000 0.760 265 L CB -1.550 40.381 42.059 -0.214 0.000 0.910 265 L HN 0.395 nan 8.230 nan 0.000 0.437 266 N N 0.239 118.805 118.700 -0.223 0.000 2.069 266 N HA -0.138 4.602 4.740 0.001 0.000 0.191 266 N C -0.770 174.570 175.510 -0.282 0.000 1.031 266 N CA 1.395 54.163 53.050 -0.470 0.000 0.852 266 N CB -1.495 36.229 38.487 -1.272 0.000 1.018 266 N HN 0.233 nan 8.380 nan 0.000 0.423 267 P HA -0.034 nan 4.420 nan 0.000 0.217 267 P C 0.640 178.003 177.300 0.105 0.000 1.150 267 P CA 1.184 64.316 63.100 0.053 0.000 0.832 267 P CB 0.083 31.818 31.700 0.058 0.000 0.787 268 D N -0.930 119.540 120.400 0.117 0.000 2.149 268 D HA -0.062 4.579 4.640 0.001 0.000 0.201 268 D C 2.007 178.438 176.300 0.217 0.000 0.972 268 D CA 0.925 55.030 54.000 0.175 0.000 0.835 268 D CB -0.677 40.261 40.800 0.230 0.000 0.966 268 D HN 0.165 nan 8.370 nan 0.000 0.476 269 L N 0.125 121.480 121.223 0.221 0.000 2.046 269 L HA -0.136 4.205 4.340 0.001 0.000 0.208 269 L C 2.374 179.503 176.870 0.432 0.000 1.077 269 L CA 0.445 55.487 54.840 0.338 0.000 0.747 269 L CB -0.419 41.900 42.059 0.433 0.000 0.896 269 L HN 0.074 nan 8.230 nan 0.000 0.432 270 L N 0.555 121.984 121.223 0.344 0.000 2.012 270 L HA -0.165 4.176 4.340 0.001 0.000 0.210 270 L C 2.684 179.664 176.870 0.182 0.000 1.073 270 L CA 2.053 57.025 54.840 0.220 0.000 0.748 270 L CB -0.788 41.295 42.059 0.040 0.000 0.891 270 L HN 0.158 nan 8.230 nan 0.000 0.431 271 A N -1.109 121.817 122.820 0.177 0.000 1.908 271 A HA -0.285 4.035 4.320 0.001 0.000 0.218 271 A C 2.290 179.979 177.584 0.175 0.000 1.181 271 A CA 1.983 54.112 52.037 0.152 0.000 0.627 271 A CB -1.187 17.905 19.000 0.153 0.000 0.818 271 A HN 0.551 nan 8.150 nan 0.000 0.445 272 F N 0.593 120.598 119.950 0.092 0.000 2.146 272 F HA -0.118 4.410 4.527 0.001 0.000 0.298 272 F C 2.206 178.043 175.800 0.061 0.000 1.096 272 F CA 1.865 59.910 58.000 0.073 0.000 1.275 272 F CB -0.207 38.838 39.000 0.076 0.000 1.008 272 F HN 0.020 nan 8.300 nan 0.000 0.480 273 V N 0.505 120.484 119.914 0.108 0.000 2.515 273 V HA -0.274 3.846 4.120 0.001 0.000 0.250 273 V C 2.234 178.317 176.094 -0.018 0.000 1.058 273 V CA 2.009 64.292 62.300 -0.028 0.000 1.064 273 V CB -0.675 31.142 31.823 -0.010 0.000 0.675 273 V HN 0.281 nan 8.190 nan 0.000 0.461 274 K N 0.610 121.041 120.400 0.052 0.000 2.228 274 K HA 0.023 4.344 4.320 0.001 0.000 0.202 274 K C 1.463 178.061 176.600 -0.003 0.000 1.051 274 K CA 0.764 57.092 56.287 0.068 0.000 0.960 274 K CB -0.044 32.511 32.500 0.092 0.000 0.743 274 K HN 0.634 nan 8.250 nan 0.000 0.458 275 S N 0.000 115.665 115.700 -0.059 0.000 2.498 275 S HA 0.000 4.470 4.470 0.001 0.000 0.327 275 S CA 0.000 58.154 58.200 -0.077 0.000 1.107 275 S CB 0.000 63.138 63.200 -0.104 0.000 0.593 275 S HN 0.000 nan 8.310 nan 0.000 0.517