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 2j5g_1_F DATA FIRST_RESID 5 DATA SEQUENCE QPEYFTKYEN LHFHRDENGI LEVRMHTNGS SLVFTGKTHR EFPDAFYDIS DATA SEQUENCE RDRDNRVVIL TGSGDAWMAE IDFPSLGDVT NPREWDKTYW EGKKVLQNLL DATA SEQUENCE DIEVPVISAV NGAALLHSEY ILTTDIILAS ENTVFQDMPH LNAGIVPGDG DATA SEQUENCE VHILWPLALG LYRGRYFLFT QEKLTAQQAY ELNVVHEVLP QSKLMERAWE DATA SEQUENCE IARTLAKQPT LNLRYTRVAL TQRLKRLVNE GIGYGLALEG ITATDLRNT 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.634 176.000 -0.610 0.000 1.003 5 Q CA 0.000 55.504 55.803 -0.498 0.000 1.022 5 Q CB 0.000 28.458 28.738 -0.467 0.000 1.108 6 P HA 0.068 nan 4.420 nan 0.000 0.269 6 P C 0.261 177.218 177.300 -0.571 0.000 1.209 6 P CA -0.209 62.461 63.100 -0.717 0.000 0.776 6 P CB 0.632 31.749 31.700 -0.972 0.000 0.876 7 E N 0.970 121.010 120.200 -0.266 0.000 2.118 7 E HA -0.202 4.150 4.350 0.002 0.000 0.195 7 E C 1.746 178.268 176.600 -0.131 0.000 0.992 7 E CA 1.535 57.843 56.400 -0.153 0.000 0.804 7 E CB -0.624 29.039 29.700 -0.062 0.000 0.741 7 E HN 0.722 nan 8.360 nan 0.000 0.458 8 Y N -1.563 118.680 120.300 -0.095 0.000 2.497 8 Y HA -0.070 4.482 4.550 0.002 0.000 0.292 8 Y C 1.873 177.663 175.900 -0.183 0.000 1.137 8 Y CA 0.308 58.366 58.100 -0.071 0.000 1.285 8 Y CB -0.749 37.742 38.460 0.051 0.000 0.991 8 Y HN -0.181 nan 8.280 nan 0.000 0.556 9 F N 1.963 121.349 119.950 -0.940 0.000 2.307 9 F HA -0.118 4.411 4.527 0.003 0.000 0.301 9 F C 1.832 177.440 175.800 -0.319 0.000 1.076 9 F CA 1.249 58.696 58.000 -0.922 0.000 1.383 9 F CB -0.883 37.760 39.000 -0.594 0.000 1.055 9 F HN 0.322 nan 8.300 nan 0.000 0.526 10 T N -4.116 110.427 114.554 -0.017 0.000 3.252 10 T HA 0.160 4.512 4.350 0.002 0.000 0.286 10 T C 1.273 175.972 174.700 -0.001 0.000 1.013 10 T CA -0.411 61.716 62.100 0.045 0.000 0.914 10 T CB 0.096 68.979 68.868 0.025 0.000 1.131 10 T HN 0.213 nan 8.240 nan 0.000 0.529 11 K N 0.626 120.981 120.400 -0.076 0.000 2.361 11 K HA 0.179 4.500 4.320 0.002 0.000 0.194 11 K C -0.853 175.462 176.600 -0.475 0.000 1.032 11 K CA -0.108 55.986 56.287 -0.323 0.000 1.048 11 K CB 0.403 32.612 32.500 -0.485 0.000 0.842 11 K HN 0.456 nan 8.250 nan 0.000 0.526 12 Y N 1.545 121.951 120.300 0.177 0.000 2.345 12 Y HA 0.119 4.670 4.550 0.002 0.000 0.331 12 Y C 0.716 176.721 175.900 0.175 0.000 0.959 12 Y CA -0.857 57.357 58.100 0.191 0.000 1.204 12 Y CB 1.697 40.326 38.460 0.282 0.000 1.135 12 Y HN 0.144 nan 8.280 nan 0.000 0.477 13 E N 0.445 120.765 120.200 0.201 0.000 2.409 13 E HA -0.180 4.171 4.350 0.002 0.000 0.198 13 E C -0.180 176.431 176.600 0.018 0.000 1.024 13 E CA 1.521 58.001 56.400 0.133 0.000 0.861 13 E CB -0.097 29.642 29.700 0.065 0.000 0.788 13 E HN 0.720 nan 8.360 nan 0.000 0.521 14 N N 0.007 118.726 118.700 0.032 0.000 2.204 14 N HA 0.277 5.018 4.740 0.002 0.000 0.219 14 N C -1.153 174.326 175.510 -0.051 0.000 1.151 14 N CA -0.106 52.828 53.050 -0.194 0.000 0.867 14 N CB 0.820 39.302 38.487 -0.007 0.000 1.043 14 N HN 0.042 nan 8.380 nan 0.000 0.516 15 L N 0.192 121.519 121.223 0.173 0.000 2.438 15 L HA 0.378 4.720 4.340 0.002 0.000 0.270 15 L C -0.990 176.055 176.870 0.293 0.000 0.972 15 L CA -0.927 53.982 54.840 0.115 0.000 0.831 15 L CB 1.846 43.819 42.059 -0.144 0.000 1.273 15 L HN 0.165 nan 8.230 nan 0.000 0.405 16 H N 2.540 121.673 119.070 0.105 0.000 2.473 16 H HA 0.596 5.153 4.556 0.003 0.000 0.327 16 H C -1.511 173.728 175.328 -0.147 0.000 1.105 16 H CA -0.136 55.960 56.048 0.079 0.000 1.280 16 H CB 1.003 30.758 29.762 -0.011 0.000 1.450 16 H HN 0.301 nan 8.280 nan 0.000 0.492 17 F N 3.410 123.035 119.950 -0.541 0.000 2.495 17 F HA 0.290 4.818 4.527 0.003 0.000 0.327 17 F C -0.369 175.138 175.800 -0.489 0.000 1.103 17 F CA -0.732 56.914 58.000 -0.590 0.000 0.949 17 F CB 1.590 39.872 39.000 -1.198 0.000 1.142 17 F HN 0.653 nan 8.300 nan 0.000 0.457 18 H N 2.479 121.493 119.070 -0.093 0.000 2.856 18 H HA 0.567 5.125 4.556 0.003 0.000 0.355 18 H C -1.449 174.017 175.328 0.229 0.000 1.079 18 H CA -0.819 55.301 56.048 0.120 0.000 1.240 18 H CB 1.401 31.317 29.762 0.256 0.000 1.701 18 H HN 0.690 nan 8.280 nan 0.000 0.527 19 R N 3.537 123.916 120.500 -0.202 0.000 2.621 19 R HA 0.258 4.600 4.340 0.002 0.000 0.292 19 R C -0.877 175.372 176.300 -0.086 0.000 0.969 19 R CA -0.813 55.306 56.100 0.033 0.000 0.887 19 R CB 1.043 31.502 30.300 0.264 0.000 1.180 19 R HN 0.868 nan 8.270 nan 0.000 0.450 20 D N 2.301 122.796 120.400 0.157 0.000 2.506 20 D HA -0.040 4.602 4.640 0.002 0.000 0.272 20 D C 0.722 177.091 176.300 0.114 0.000 1.214 20 D CA -0.298 53.796 54.000 0.157 0.000 1.067 20 D CB 0.606 41.618 40.800 0.355 0.000 1.117 20 D HN 0.622 nan 8.370 nan 0.000 0.578 21 E N -0.161 120.098 120.200 0.099 0.000 2.418 21 E HA -0.147 4.205 4.350 0.002 0.000 0.197 21 E C 0.280 176.922 176.600 0.069 0.000 1.026 21 E CA 0.547 56.987 56.400 0.067 0.000 0.862 21 E CB -0.512 29.219 29.700 0.053 0.000 0.799 21 E HN 0.406 nan 8.360 nan 0.000 0.518 22 N N 0.830 119.588 118.700 0.096 0.000 2.336 22 N HA 0.066 4.807 4.740 0.002 0.000 0.189 22 N C 0.889 176.437 175.510 0.063 0.000 1.113 22 N CA 0.796 53.892 53.050 0.077 0.000 0.858 22 N CB 0.951 39.496 38.487 0.096 0.000 0.970 22 N HN 0.421 nan 8.380 nan 0.000 0.471 23 G N 1.484 110.331 108.800 0.077 0.000 2.143 23 G HA2 -0.275 3.686 3.960 0.002 0.000 0.248 23 G HA3 -0.275 3.686 3.960 0.002 0.000 0.248 23 G C 0.013 174.944 174.900 0.052 0.000 0.991 23 G CA -0.256 44.885 45.100 0.069 0.000 0.689 23 G HN 0.343 nan 8.290 nan 0.000 0.522 24 I N 0.651 121.252 120.570 0.052 0.000 2.436 24 I HA 0.357 4.528 4.170 0.002 0.000 0.289 24 I C 0.435 176.529 176.117 -0.038 0.000 1.083 24 I CA -0.580 60.670 61.300 -0.084 0.000 1.372 24 I CB 0.932 38.784 38.000 -0.246 0.000 1.408 24 I HN 0.128 nan 8.210 nan 0.000 0.516 25 L N 7.862 129.050 121.223 -0.058 0.000 2.287 25 L HA 0.389 4.730 4.340 0.002 0.000 0.287 25 L C -0.110 176.736 176.870 -0.041 0.000 1.022 25 L CA -0.054 54.808 54.840 0.036 0.000 0.814 25 L CB 1.298 43.421 42.059 0.106 0.000 1.217 25 L HN 0.557 nan 8.230 nan 0.000 0.420 26 E N 4.263 124.520 120.200 0.095 0.000 2.146 26 E HA 0.473 4.824 4.350 0.002 0.000 0.282 26 E C -1.582 175.014 176.600 -0.007 0.000 0.989 26 E CA -0.666 55.789 56.400 0.091 0.000 0.799 26 E CB 1.255 31.194 29.700 0.398 0.000 1.088 26 E HN 0.546 nan 8.360 nan 0.000 0.397 27 V N 5.933 125.772 119.914 -0.124 0.000 2.357 27 V HA 0.387 4.509 4.120 0.002 0.000 0.284 27 V C -0.097 175.883 176.094 -0.190 0.000 1.018 27 V CA -0.664 61.427 62.300 -0.349 0.000 0.841 27 V CB 1.250 32.831 31.823 -0.402 0.000 0.991 27 V HN 0.628 nan 8.190 nan 0.000 0.437 28 R N 5.409 125.821 120.500 -0.147 0.000 2.360 28 R HA 0.630 4.972 4.340 0.002 0.000 0.318 28 R C -0.565 175.739 176.300 0.005 0.000 0.950 28 R CA -0.617 55.470 56.100 -0.022 0.000 0.837 28 R CB 1.142 31.472 30.300 0.050 0.000 1.165 28 R HN 0.705 nan 8.270 nan 0.000 0.458 29 M N 4.694 124.267 119.600 -0.044 0.000 2.217 29 M HA 0.214 4.696 4.480 0.002 0.000 0.354 29 M C -0.443 175.918 176.300 0.102 0.000 1.225 29 M CA 0.134 55.423 55.300 -0.019 0.000 1.137 29 M CB 0.880 33.414 32.600 -0.109 0.000 1.576 29 M HN 0.775 nan 8.290 nan 0.000 0.461 30 H N -0.700 118.391 119.070 0.034 0.000 3.042 30 H HA 0.569 5.126 4.556 0.002 0.000 0.346 30 H C -1.625 173.733 175.328 0.050 0.000 1.294 30 H CA -1.047 55.019 56.048 0.030 0.000 1.141 30 H CB 1.231 31.009 29.762 0.026 0.000 1.872 30 H HN 0.441 nan 8.280 nan 0.000 0.541 31 T N 3.141 117.704 114.554 0.014 0.000 2.864 31 T HA 0.240 4.592 4.350 0.002 0.000 0.310 31 T C -0.222 174.560 174.700 0.137 0.000 1.040 31 T CA -0.814 61.274 62.100 -0.020 0.000 0.977 31 T CB 0.008 68.865 68.868 -0.019 0.000 0.976 31 T HN 0.768 nan 8.240 nan 0.000 0.459 32 N N 2.450 121.274 118.700 0.207 0.000 2.721 32 N HA -0.252 4.490 4.740 0.002 0.000 0.249 32 N C 1.183 176.815 175.510 0.203 0.000 1.072 32 N CA 1.518 54.695 53.050 0.211 0.000 0.710 32 N CB -1.270 37.276 38.487 0.098 0.000 0.993 32 N HN 1.255 nan 8.380 nan 0.000 0.547 33 G N -2.584 106.417 108.800 0.334 0.000 2.199 33 G HA2 -0.323 3.639 3.960 0.002 0.000 0.254 33 G HA3 -0.323 3.639 3.960 0.002 0.000 0.254 33 G C 0.293 175.232 174.900 0.064 0.000 0.982 33 G CA 0.637 45.762 45.100 0.042 0.000 0.632 33 G HN 0.554 nan 8.290 nan 0.000 0.529 34 S N -0.084 115.682 115.700 0.111 0.000 2.738 34 S HA 0.700 5.172 4.470 0.002 0.000 0.284 34 S C 0.822 175.470 174.600 0.080 0.000 1.146 34 S CA 0.100 58.342 58.200 0.070 0.000 0.997 34 S CB 1.244 64.475 63.200 0.053 0.000 1.081 34 S HN 0.612 nan 8.310 nan 0.000 0.553 35 S N 1.275 117.005 115.700 0.050 0.000 2.558 35 S HA 0.046 4.517 4.470 0.002 0.000 0.291 35 S C -0.016 174.602 174.600 0.030 0.000 1.306 35 S CA -0.350 57.873 58.200 0.039 0.000 1.056 35 S CB -0.119 63.101 63.200 0.033 0.000 0.836 35 S HN 0.465 nan 8.310 nan 0.000 0.504 36 L N 4.586 125.815 121.223 0.010 0.000 2.499 36 L HA 0.187 4.529 4.340 0.002 0.000 0.273 36 L C -0.614 176.264 176.870 0.013 0.000 1.195 36 L CA 0.427 55.271 54.840 0.007 0.000 0.882 36 L CB 0.291 42.354 42.059 0.007 0.000 1.133 36 L HN 0.415 nan 8.230 nan 0.000 0.483 37 V N 6.904 126.816 119.914 -0.004 0.000 2.364 37 V HA 0.188 4.310 4.120 0.002 0.000 0.272 37 V C 0.050 176.137 176.094 -0.010 0.000 1.036 37 V CA -0.519 61.776 62.300 -0.008 0.000 0.880 37 V CB 0.611 32.415 31.823 -0.032 0.000 0.991 37 V HN 0.587 nan 8.190 nan 0.000 0.460 38 F N 5.455 125.338 119.950 -0.111 0.000 2.484 38 F HA 0.492 5.020 4.527 0.002 0.000 0.360 38 F C 0.866 176.590 175.800 -0.126 0.000 1.101 38 F CA 0.372 58.303 58.000 -0.115 0.000 1.251 38 F CB 0.973 39.957 39.000 -0.026 0.000 1.132 38 F HN 0.661 nan 8.300 nan 0.000 0.570 39 T N 1.148 115.291 114.554 -0.685 0.000 2.864 39 T HA 0.484 4.835 4.350 0.002 0.000 0.289 39 T C 0.935 175.368 174.700 -0.447 0.000 1.082 39 T CA -0.382 61.481 62.100 -0.396 0.000 1.009 39 T CB 1.157 69.845 68.868 -0.300 0.000 1.234 39 T HN 0.599 nan 8.240 nan 0.000 0.526 40 G N -0.017 108.665 108.800 -0.196 0.000 2.450 40 G HA2 -0.196 3.765 3.960 0.002 0.000 0.220 40 G HA3 -0.196 3.765 3.960 0.002 0.000 0.220 40 G C 1.285 176.078 174.900 -0.177 0.000 1.130 40 G CA 1.123 46.143 45.100 -0.132 0.000 0.760 40 G HN 0.882 nan 8.290 nan 0.000 0.557 41 K N 0.481 120.747 120.400 -0.224 0.000 2.026 41 K HA -0.143 4.178 4.320 0.002 0.000 0.208 41 K C 2.789 179.174 176.600 -0.357 0.000 1.048 41 K CA 2.005 58.164 56.287 -0.212 0.000 0.929 41 K CB -0.434 31.962 32.500 -0.173 0.000 0.713 41 K HN 0.425 nan 8.250 nan 0.000 0.439 42 T N -1.451 112.696 114.554 -0.679 0.000 2.821 42 T HA -0.186 4.166 4.350 0.002 0.000 0.267 42 T C 1.977 176.065 174.700 -1.020 0.000 1.046 42 T CA 1.153 62.521 62.100 -1.220 0.000 1.139 42 T CB -0.589 67.148 68.868 -1.884 0.000 0.871 42 T HN 0.322 nan 8.240 nan 0.000 0.454 43 H N 1.676 120.249 119.070 -0.828 0.000 2.387 43 H HA 0.002 4.559 4.556 0.002 0.000 0.299 43 H C 2.570 177.838 175.328 -0.099 0.000 1.099 43 H CA 1.835 57.735 56.048 -0.246 0.000 1.315 43 H CB -0.080 29.661 29.762 -0.036 0.000 1.380 43 H HN 0.449 nan 8.280 nan 0.000 0.513 44 R N 0.440 120.926 120.500 -0.023 0.000 2.100 44 R HA -0.045 4.296 4.340 0.002 0.000 0.220 44 R C 1.990 178.311 176.300 0.035 0.000 1.091 44 R CA 1.216 57.345 56.100 0.048 0.000 0.986 44 R CB 0.193 30.518 30.300 0.041 0.000 0.888 44 R HN 0.374 nan 8.270 nan 0.000 0.444 45 E N -0.516 119.675 120.200 -0.015 0.000 2.190 45 E HA -0.045 4.307 4.350 0.002 0.000 0.191 45 E C 1.667 178.318 176.600 0.086 0.000 0.978 45 E CA 0.234 56.711 56.400 0.128 0.000 0.839 45 E CB 0.073 29.910 29.700 0.229 0.000 0.787 45 E HN 0.217 nan 8.360 nan 0.000 0.473 46 F N 1.401 121.165 119.950 -0.309 0.000 2.126 46 F HA -0.107 4.421 4.527 0.002 0.000 0.299 46 F C -0.651 174.717 175.800 -0.720 0.000 1.096 46 F CA 0.521 58.111 58.000 -0.683 0.000 1.255 46 F CB -2.063 36.596 39.000 -0.567 0.000 0.997 46 F HN 0.079 nan 8.300 nan 0.000 0.479 47 P HA -0.139 nan 4.420 nan 0.000 0.216 47 P C 1.211 178.515 177.300 0.006 0.000 1.150 47 P CA 1.679 64.764 63.100 -0.025 0.000 0.837 47 P CB -0.026 31.673 31.700 -0.002 0.000 0.786 48 D N -0.631 119.780 120.400 0.018 0.000 2.149 48 D HA -0.051 4.590 4.640 0.002 0.000 0.201 48 D C 2.066 178.381 176.300 0.025 0.000 0.972 48 D CA 1.355 55.418 54.000 0.106 0.000 0.835 48 D CB -0.608 40.326 40.800 0.223 0.000 0.966 48 D HN 0.063 nan 8.370 nan 0.000 0.476 49 A N 0.501 123.095 122.820 -0.376 0.000 1.902 49 A HA -0.152 4.170 4.320 0.002 0.000 0.217 49 A C 1.908 179.330 177.584 -0.270 0.000 1.181 49 A CA 0.977 52.593 52.037 -0.701 0.000 0.623 49 A CB -0.836 17.364 19.000 -1.334 0.000 0.818 49 A HN 0.105 nan 8.150 nan 0.000 0.443 50 F N -1.806 118.036 119.950 -0.180 0.000 2.186 50 F HA -0.059 4.470 4.527 0.002 0.000 0.299 50 F C 2.136 177.872 175.800 -0.107 0.000 1.090 50 F CA 0.467 58.370 58.000 -0.161 0.000 1.307 50 F CB -1.331 37.548 39.000 -0.202 0.000 1.019 50 F HN 0.398 nan 8.300 nan 0.000 0.489 51 Y N 1.244 121.560 120.300 0.027 0.000 2.128 51 Y HA -0.273 4.279 4.550 0.002 0.000 0.284 51 Y C 2.238 178.086 175.900 -0.086 0.000 1.154 51 Y CA 1.841 59.930 58.100 -0.019 0.000 1.149 51 Y CB -0.311 38.143 38.460 -0.009 0.000 0.976 51 Y HN -0.054 nan 8.280 nan 0.000 0.505 52 D N 0.118 120.552 120.400 0.056 0.000 2.117 52 D HA -0.199 4.442 4.640 0.002 0.000 0.197 52 D C 2.242 178.235 176.300 -0.512 0.000 0.987 52 D CA 1.733 55.566 54.000 -0.277 0.000 0.829 52 D CB -0.374 40.150 40.800 -0.459 0.000 0.961 52 D HN 0.432 nan 8.370 nan 0.000 0.460 53 I N 1.113 121.523 120.570 -0.267 0.000 2.226 53 I HA -0.278 3.894 4.170 0.002 0.000 0.245 53 I C 2.506 178.585 176.117 -0.062 0.000 1.100 53 I CA 1.332 62.605 61.300 -0.045 0.000 1.374 53 I CB -0.249 37.835 38.000 0.140 0.000 1.057 53 I HN 0.008 nan 8.210 nan 0.000 0.413 54 S N 0.756 116.380 115.700 -0.128 0.000 2.423 54 S HA -0.217 4.254 4.470 0.002 0.000 0.231 54 S C 2.169 176.660 174.600 -0.183 0.000 1.014 54 S CA 0.872 58.966 58.200 -0.178 0.000 0.965 54 S CB -0.430 62.598 63.200 -0.287 0.000 0.785 54 S HN 0.413 nan 8.310 nan 0.000 0.495 55 R N 1.275 121.660 120.500 -0.190 0.000 2.153 55 R HA 0.015 4.356 4.340 0.002 0.000 0.218 55 R C -0.136 176.146 176.300 -0.031 0.000 1.072 55 R CA 1.070 57.108 56.100 -0.103 0.000 0.990 55 R CB -0.375 29.916 30.300 -0.014 0.000 0.889 55 R HN 0.382 nan 8.270 nan 0.000 0.452 56 D N 0.856 121.250 120.400 -0.010 0.000 2.352 56 D HA 0.023 4.664 4.640 0.002 0.000 0.245 56 D C 0.367 176.705 176.300 0.063 0.000 1.224 56 D CA 0.030 54.077 54.000 0.079 0.000 0.879 56 D CB 0.728 41.665 40.800 0.229 0.000 1.057 56 D HN 0.103 nan 8.370 nan 0.000 0.491 57 R N 2.360 122.882 120.500 0.037 0.000 2.328 57 R HA -0.043 4.298 4.340 0.002 0.000 0.207 57 R C 0.508 176.824 176.300 0.026 0.000 1.056 57 R CA 0.501 56.611 56.100 0.017 0.000 1.016 57 R CB 0.328 30.630 30.300 0.002 0.000 0.872 57 R HN 0.412 nan 8.270 nan 0.000 0.471 58 D N 0.531 120.962 120.400 0.052 0.000 2.347 58 D HA -0.031 4.610 4.640 0.002 0.000 0.215 58 D C -0.100 176.248 176.300 0.079 0.000 0.976 58 D CA 0.612 54.644 54.000 0.054 0.000 0.884 58 D CB -0.020 40.809 40.800 0.048 0.000 0.915 58 D HN 0.079 nan 8.370 nan 0.000 0.526 59 N N 1.040 119.800 118.700 0.100 0.000 2.411 59 N HA 0.119 4.861 4.740 0.002 0.000 0.259 59 N C 1.091 176.621 175.510 0.033 0.000 1.103 59 N CA 0.106 53.214 53.050 0.097 0.000 0.954 59 N CB 1.242 39.807 38.487 0.130 0.000 1.085 59 N HN 0.136 nan 8.380 nan 0.000 0.485 60 R N 0.704 121.213 120.500 0.015 0.000 2.250 60 R HA 0.272 4.614 4.340 0.002 0.000 0.194 60 R C -0.177 176.101 176.300 -0.038 0.000 0.927 60 R CA 0.330 56.421 56.100 -0.015 0.000 1.052 60 R CB 0.776 31.070 30.300 -0.010 0.000 1.055 60 R HN 0.222 nan 8.270 nan 0.000 0.537 61 V N 1.103 120.986 119.914 -0.052 0.000 2.888 61 V HA 0.349 4.471 4.120 0.002 0.000 0.309 61 V C -0.790 175.239 176.094 -0.109 0.000 1.114 61 V CA -0.914 61.332 62.300 -0.089 0.000 0.940 61 V CB 2.719 34.469 31.823 -0.120 0.000 1.021 61 V HN -0.236 nan 8.190 nan 0.000 0.426 62 V N 4.921 124.769 119.914 -0.111 0.000 2.555 62 V HA 0.571 4.693 4.120 0.002 0.000 0.302 62 V C -0.462 175.543 176.094 -0.148 0.000 1.038 62 V CA -0.471 61.762 62.300 -0.112 0.000 0.887 62 V CB 1.968 33.748 31.823 -0.071 0.000 0.991 62 V HN 0.700 nan 8.190 nan 0.000 0.434 63 I N 5.293 125.756 120.570 -0.178 0.000 2.362 63 I HA 0.419 4.590 4.170 0.002 0.000 0.289 63 I C -0.800 175.276 176.117 -0.068 0.000 0.994 63 I CA -0.582 60.627 61.300 -0.151 0.000 1.158 63 I CB 1.677 39.521 38.000 -0.260 0.000 1.315 63 I HN 0.379 nan 8.210 nan 0.000 0.451 64 L N 6.830 128.047 121.223 -0.010 0.000 2.296 64 L HA 0.705 5.046 4.340 0.002 0.000 0.286 64 L C -0.240 176.733 176.870 0.172 0.000 1.023 64 L CA 0.518 55.390 54.840 0.052 0.000 0.812 64 L CB 1.628 43.728 42.059 0.067 0.000 1.223 64 L HN 0.665 nan 8.230 nan 0.000 0.421 65 T N 2.329 116.976 114.554 0.155 0.000 2.787 65 T HA 0.813 5.165 4.350 0.002 0.000 0.297 65 T C -0.380 174.365 174.700 0.076 0.000 1.221 65 T CA -0.012 62.223 62.100 0.225 0.000 1.006 65 T CB 1.257 70.225 68.868 0.166 0.000 1.328 65 T HN 0.827 nan 8.240 nan 0.000 0.509 66 G N 0.530 109.374 108.800 0.075 0.000 2.938 66 G HA2 0.667 4.628 3.960 0.002 0.000 0.258 66 G HA3 0.667 4.628 3.960 0.002 0.000 0.258 66 G C -0.985 173.934 174.900 0.032 0.000 1.356 66 G CA -0.501 44.560 45.100 -0.064 0.000 1.052 66 G HN 0.772 nan 8.290 nan 0.000 0.550 67 S N -1.704 114.012 115.700 0.028 0.000 2.600 67 S HA 0.771 5.243 4.470 0.002 0.000 0.300 67 S C 0.660 175.283 174.600 0.039 0.000 1.087 67 S CA 0.331 58.553 58.200 0.038 0.000 0.965 67 S CB 1.289 64.523 63.200 0.056 0.000 1.089 67 S HN 2.017 nan 8.310 nan 0.000 0.496 68 G N 1.964 110.781 108.800 0.028 0.000 2.566 68 G HA2 -0.238 3.723 3.960 0.002 0.000 0.280 68 G HA3 -0.238 3.723 3.960 0.002 0.000 0.280 68 G C -0.337 174.585 174.900 0.037 0.000 1.225 68 G CA 0.536 45.652 45.100 0.027 0.000 0.966 68 G HN 0.682 nan 8.290 nan 0.000 0.560 69 D N 1.650 122.072 120.400 0.036 0.000 2.349 69 D HA 0.504 5.145 4.640 0.002 0.000 0.214 69 D C 0.974 177.304 176.300 0.049 0.000 1.063 69 D CA 1.167 55.189 54.000 0.036 0.000 0.847 69 D CB 0.467 41.282 40.800 0.025 0.000 0.933 69 D HN 0.915 nan 8.370 nan 0.000 0.513 70 A N -0.417 122.442 122.820 0.065 0.000 2.414 70 A HA 0.408 4.730 4.320 0.002 0.000 0.306 70 A C -0.168 177.505 177.584 0.148 0.000 1.054 70 A CA -0.835 51.258 52.037 0.094 0.000 0.724 70 A CB 1.094 20.135 19.000 0.069 0.000 1.267 70 A HN 0.124 nan 8.150 nan 0.000 0.418 71 W N 2.616 123.917 121.300 0.001 0.000 2.452 71 W HA 0.373 5.034 4.660 0.002 0.000 0.313 71 W C 0.448 177.008 176.519 0.069 0.000 1.176 71 W CA 1.180 58.545 57.345 0.034 0.000 1.350 71 W CB 0.182 29.648 29.460 0.011 0.000 1.148 71 W HN 0.450 nan 8.180 nan 0.000 0.498 72 M N -0.101 119.678 119.600 0.299 0.000 2.272 72 M HA 0.320 4.802 4.480 0.002 0.000 0.240 72 M C -0.498 175.890 176.300 0.147 0.000 0.991 72 M CA 0.023 55.385 55.300 0.103 0.000 1.008 72 M CB 1.638 34.232 32.600 -0.010 0.000 2.221 72 M HN 0.040 nan 8.290 nan 0.000 0.469 73 A N 3.290 126.153 122.820 0.071 0.000 2.456 73 A HA 0.418 4.740 4.320 0.002 0.000 0.237 73 A C -0.003 177.582 177.584 0.002 0.000 1.217 73 A CA 0.107 52.170 52.037 0.043 0.000 0.962 73 A CB 0.589 19.614 19.000 0.041 0.000 1.079 73 A HN 0.687 nan 8.150 nan 0.000 0.536 74 E N -0.553 119.640 120.200 -0.013 0.000 2.293 74 E HA 0.598 4.950 4.350 0.002 0.000 0.270 74 E C -1.730 174.802 176.600 -0.112 0.000 0.879 74 E CA -0.487 55.872 56.400 -0.068 0.000 0.756 74 E CB 2.603 32.279 29.700 -0.040 0.000 1.208 74 E HN 0.308 nan 8.360 nan 0.000 0.428 75 I N 1.550 121.929 120.570 -0.318 0.000 2.533 75 I HA 0.188 4.360 4.170 0.002 0.000 0.290 75 I C -1.164 174.511 176.117 -0.737 0.000 1.056 75 I CA -0.661 60.401 61.300 -0.396 0.000 1.057 75 I CB 1.644 39.417 38.000 -0.378 0.000 1.240 75 I HN 0.394 nan 8.210 nan 0.000 0.423 76 D N 7.491 127.692 120.400 -0.331 0.000 2.483 76 D HA 0.101 4.743 4.640 0.002 0.000 0.220 76 D C 0.805 177.076 176.300 -0.047 0.000 1.173 76 D CA -0.181 53.719 54.000 -0.166 0.000 0.964 76 D CB 0.232 41.004 40.800 -0.046 0.000 1.046 76 D HN 0.374 nan 8.370 nan 0.000 0.517 77 F N 2.730 122.717 119.950 0.061 0.000 2.095 77 F HA 0.007 4.535 4.527 0.002 0.000 0.298 77 F C -0.501 175.334 175.800 0.058 0.000 1.104 77 F CA 0.263 58.303 58.000 0.066 0.000 1.232 77 F CB -2.273 36.754 39.000 0.044 0.000 0.987 77 F HN 0.337 nan 8.300 nan 0.000 0.475 78 P HA -0.118 nan 4.420 nan 0.000 0.220 78 P C 1.734 179.103 177.300 0.116 0.000 1.148 78 P CA 2.023 65.227 63.100 0.173 0.000 0.803 78 P CB -0.306 31.474 31.700 0.134 0.000 0.782 79 S N -0.830 114.927 115.700 0.095 0.000 2.507 79 S HA -0.068 4.403 4.470 0.002 0.000 0.235 79 S C 1.741 176.358 174.600 0.028 0.000 0.988 79 S CA 0.661 58.884 58.200 0.038 0.000 0.944 79 S CB -1.523 61.675 63.200 -0.003 0.000 0.762 79 S HN 0.106 nan 8.310 nan 0.000 0.526 80 L N 1.222 122.484 121.223 0.065 0.000 2.456 80 L HA 0.199 4.540 4.340 0.002 0.000 0.224 80 L C 1.636 178.539 176.870 0.055 0.000 1.148 80 L CA 0.423 55.295 54.840 0.054 0.000 0.825 80 L CB -1.477 40.650 42.059 0.114 0.000 0.937 80 L HN 0.706 nan 8.230 nan 0.000 0.450 81 G N 0.255 109.097 108.800 0.071 0.000 2.685 81 G HA2 -0.266 3.695 3.960 0.002 0.000 0.387 81 G HA3 -0.266 3.695 3.960 0.002 0.000 0.387 81 G C -0.648 174.314 174.900 0.104 0.000 1.324 81 G CA -0.309 44.834 45.100 0.073 0.000 0.878 81 G HN 0.181 nan 8.290 nan 0.000 0.527 82 D N 0.677 121.135 120.400 0.096 0.000 2.455 82 D HA 0.313 4.955 4.640 0.002 0.000 0.234 82 D C 2.065 178.457 176.300 0.154 0.000 1.224 82 D CA 0.555 54.616 54.000 0.102 0.000 0.999 82 D CB 0.340 41.184 40.800 0.073 0.000 1.072 82 D HN 1.225 nan 8.370 nan 0.000 0.514 83 V N 1.847 121.881 119.914 0.199 0.000 2.688 83 V HA -0.194 3.927 4.120 0.002 0.000 0.256 83 V C 1.949 178.139 176.094 0.160 0.000 1.084 83 V CA 2.034 64.527 62.300 0.321 0.000 1.103 83 V CB -1.538 30.497 31.823 0.353 0.000 0.688 83 V HN 0.594 nan 8.190 nan 0.000 0.480 84 T N -1.912 112.688 114.554 0.076 0.000 3.118 84 T HA 0.006 4.358 4.350 0.002 0.000 0.260 84 T C 0.854 175.574 174.700 0.034 0.000 1.139 84 T CA 0.679 62.787 62.100 0.014 0.000 1.085 84 T CB -0.704 68.165 68.868 0.002 0.000 0.934 84 T HN 0.558 nan 8.240 nan 0.000 0.518 85 N N 2.475 121.225 118.700 0.082 0.000 2.437 85 N HA 0.283 5.025 4.740 0.002 0.000 0.259 85 N C -1.806 173.783 175.510 0.130 0.000 0.983 85 N CA -2.728 50.371 53.050 0.081 0.000 0.937 85 N CB 2.064 40.597 38.487 0.076 0.000 1.122 85 N HN -0.028 nan 8.380 nan 0.000 0.499 86 P HA -0.116 nan 4.420 nan 0.000 0.221 86 P C 0.684 178.081 177.300 0.161 0.000 1.145 86 P CA 1.075 64.265 63.100 0.150 0.000 0.795 86 P CB 0.479 32.226 31.700 0.078 0.000 0.775 87 R N -0.345 120.220 120.500 0.109 0.000 2.148 87 R HA -0.044 4.297 4.340 0.002 0.000 0.223 87 R C 2.056 178.413 176.300 0.095 0.000 1.088 87 R CA 0.820 56.971 56.100 0.085 0.000 0.985 87 R CB -0.182 30.151 30.300 0.054 0.000 0.880 87 R HN 0.220 nan 8.270 nan 0.000 0.451 88 E N -0.152 120.123 120.200 0.125 0.000 2.127 88 E HA -0.125 4.227 4.350 0.002 0.000 0.191 88 E C 1.547 178.244 176.600 0.162 0.000 0.964 88 E CA 0.367 56.838 56.400 0.118 0.000 0.832 88 E CB -0.269 29.500 29.700 0.115 0.000 0.790 88 E HN 0.422 nan 8.360 nan 0.000 0.465 89 W N 2.545 123.883 121.300 0.062 0.000 2.350 89 W HA -0.221 4.440 4.660 0.002 0.000 0.289 89 W C 1.170 177.779 176.519 0.150 0.000 1.215 89 W CA 1.786 59.184 57.345 0.089 0.000 1.236 89 W CB 0.046 29.548 29.460 0.069 0.000 1.130 89 W HN 0.080 nan 8.180 nan 0.000 0.541 90 D N 0.467 120.958 120.400 0.152 0.000 2.182 90 D HA -0.192 4.449 4.640 0.002 0.000 0.201 90 D C 2.005 178.396 176.300 0.152 0.000 0.986 90 D CA 1.687 55.778 54.000 0.151 0.000 0.847 90 D CB -0.036 40.849 40.800 0.140 0.000 0.942 90 D HN 0.122 nan 8.370 nan 0.000 0.467 91 K N -0.786 119.647 120.400 0.055 0.000 2.026 91 K HA -0.076 4.245 4.320 0.002 0.000 0.208 91 K C 2.163 178.798 176.600 0.059 0.000 1.048 91 K CA 1.601 57.929 56.287 0.069 0.000 0.929 91 K CB -0.231 32.282 32.500 0.023 0.000 0.713 91 K HN 0.109 nan 8.250 nan 0.000 0.439 92 T N 0.676 115.106 114.554 -0.208 0.000 2.746 92 T HA -0.213 4.138 4.350 0.002 0.000 0.267 92 T C 1.611 176.162 174.700 -0.249 0.000 1.039 92 T CA 1.483 63.327 62.100 -0.427 0.000 1.142 92 T CB -0.468 67.753 68.868 -1.079 0.000 0.866 92 T HN 0.304 nan 8.240 nan 0.000 0.444 93 Y N 0.266 120.261 120.300 -0.509 0.000 2.097 93 Y HA -0.234 4.317 4.550 0.002 0.000 0.282 93 Y C 2.350 178.304 175.900 0.090 0.000 1.152 93 Y CA 1.404 59.418 58.100 -0.143 0.000 1.136 93 Y CB -0.628 37.819 38.460 -0.022 0.000 0.975 93 Y HN 0.305 nan 8.280 nan 0.000 0.498 94 W N 1.662 122.933 121.300 -0.048 0.000 2.358 94 W HA -0.170 4.492 4.660 0.002 0.000 0.303 94 W C 2.126 178.596 176.519 -0.082 0.000 1.208 94 W CA 2.468 59.748 57.345 -0.108 0.000 1.274 94 W CB -0.218 29.268 29.460 0.043 0.000 1.138 94 W HN 0.213 nan 8.180 nan 0.000 0.515 95 E N -0.881 119.481 120.200 0.270 0.000 2.150 95 E HA -0.099 4.252 4.350 0.002 0.000 0.193 95 E C 2.401 178.968 176.600 -0.056 0.000 0.985 95 E CA 1.090 57.572 56.400 0.137 0.000 0.814 95 E CB -0.683 29.202 29.700 0.309 0.000 0.752 95 E HN 0.415 nan 8.360 nan 0.000 0.466 96 G N 1.423 110.255 108.800 0.053 0.000 2.421 96 G HA2 -0.229 3.732 3.960 0.002 0.000 0.217 96 G HA3 -0.229 3.732 3.960 0.002 0.000 0.217 96 G C 1.424 176.289 174.900 -0.058 0.000 1.143 96 G CA 0.383 45.518 45.100 0.060 0.000 0.784 96 G HN 0.084 nan 8.290 nan 0.000 0.541 97 K N 0.215 120.481 120.400 -0.224 0.000 2.025 97 K HA -0.004 4.317 4.320 0.002 0.000 0.207 97 K C 2.530 178.963 176.600 -0.280 0.000 1.049 97 K CA 0.856 56.979 56.287 -0.274 0.000 0.933 97 K CB -0.080 32.160 32.500 -0.433 0.000 0.714 97 K HN -0.007 nan 8.250 nan 0.000 0.438 98 K N 0.985 121.129 120.400 -0.427 0.000 2.097 98 K HA -0.084 4.237 4.320 0.002 0.000 0.206 98 K C 2.138 178.642 176.600 -0.159 0.000 1.049 98 K CA 0.691 56.747 56.287 -0.385 0.000 0.933 98 K CB -0.607 31.518 32.500 -0.626 0.000 0.717 98 K HN 0.018 nan 8.250 nan 0.000 0.442 99 V N 1.450 121.303 119.914 -0.103 0.000 2.343 99 V HA -0.185 3.937 4.120 0.002 0.000 0.247 99 V C 2.126 178.219 176.094 -0.001 0.000 1.051 99 V CA 1.345 63.655 62.300 0.016 0.000 1.036 99 V CB -0.139 31.708 31.823 0.041 0.000 0.654 99 V HN 0.197 nan 8.190 nan 0.000 0.451 100 L N -0.681 120.528 121.223 -0.023 0.000 2.109 100 L HA -0.150 4.191 4.340 0.002 0.000 0.207 100 L C 2.581 179.403 176.870 -0.080 0.000 1.086 100 L CA 1.869 56.683 54.840 -0.044 0.000 0.760 100 L CB -0.625 41.435 42.059 0.002 0.000 0.910 100 L HN 0.397 nan 8.230 nan 0.000 0.437 101 Q N 0.425 120.177 119.800 -0.080 0.000 2.050 101 Q HA -0.212 4.130 4.340 0.002 0.000 0.202 101 Q C 1.941 177.897 176.000 -0.073 0.000 0.980 101 Q CA 1.813 57.568 55.803 -0.080 0.000 0.840 101 Q CB 0.149 28.832 28.738 -0.091 0.000 0.898 101 Q HN 0.456 nan 8.270 nan 0.000 0.424 102 N N 0.204 118.880 118.700 -0.041 0.000 2.216 102 N HA -0.103 4.639 4.740 0.002 0.000 0.183 102 N C 1.665 177.126 175.510 -0.081 0.000 1.017 102 N CA 0.667 53.711 53.050 -0.010 0.000 0.861 102 N CB -0.213 38.349 38.487 0.126 0.000 0.986 102 N HN 0.255 nan 8.380 nan 0.000 0.428 103 L N 0.498 121.623 121.223 -0.164 0.000 2.027 103 L HA -0.052 4.290 4.340 0.002 0.000 0.206 103 L C 1.931 178.632 176.870 -0.283 0.000 1.074 103 L CA 0.903 55.492 54.840 -0.418 0.000 0.745 103 L CB -0.225 41.448 42.059 -0.644 0.000 0.898 103 L HN 0.138 nan 8.230 nan 0.000 0.433 104 L N -0.602 120.502 121.223 -0.198 0.000 2.131 104 L HA -0.237 4.105 4.340 0.002 0.000 0.210 104 L C 1.597 178.386 176.870 -0.134 0.000 1.092 104 L CA 0.986 55.735 54.840 -0.152 0.000 0.759 104 L CB -0.414 41.575 42.059 -0.116 0.000 0.903 104 L HN 0.233 nan 8.230 nan 0.000 0.435 105 D N -0.148 120.170 120.400 -0.136 0.000 2.349 105 D HA 0.114 4.756 4.640 0.002 0.000 0.224 105 D C 0.722 176.930 176.300 -0.153 0.000 1.029 105 D CA 0.253 54.171 54.000 -0.136 0.000 0.879 105 D CB -0.042 40.668 40.800 -0.150 0.000 0.906 105 D HN 0.196 nan 8.370 nan 0.000 0.528 106 I N 1.152 121.628 120.570 -0.156 0.000 2.741 106 I HA -0.122 4.049 4.170 0.002 0.000 0.288 106 I C 1.199 177.254 176.117 -0.102 0.000 1.192 106 I CA 0.566 61.787 61.300 -0.133 0.000 1.426 106 I CB 0.506 38.421 38.000 -0.142 0.000 1.367 106 I HN -0.191 nan 8.210 nan 0.000 0.563 107 E N 6.385 126.537 120.200 -0.080 0.000 2.499 107 E HA 0.218 4.570 4.350 0.002 0.000 0.207 107 E C -0.802 175.772 176.600 -0.043 0.000 1.034 107 E CA -0.213 56.158 56.400 -0.049 0.000 1.098 107 E CB 0.346 30.026 29.700 -0.033 0.000 1.148 107 E HN 0.482 nan 8.360 nan 0.000 0.447 108 V N -3.553 116.328 119.914 -0.055 0.000 3.159 108 V HA 0.714 4.835 4.120 0.002 0.000 0.308 108 V C -2.793 173.263 176.094 -0.064 0.000 1.190 108 V CA -3.065 59.202 62.300 -0.055 0.000 1.037 108 V CB 1.585 33.377 31.823 -0.051 0.000 1.060 108 V HN -0.116 nan 8.190 nan 0.000 0.437 109 P HA 0.286 nan 4.420 nan 0.000 0.265 109 P C -0.735 176.517 177.300 -0.081 0.000 1.193 109 P CA 0.140 63.198 63.100 -0.069 0.000 0.765 109 P CB 0.706 32.367 31.700 -0.064 0.000 0.823 110 V N 5.295 125.158 119.914 -0.085 0.000 2.409 110 V HA 0.354 4.476 4.120 0.002 0.000 0.291 110 V C 0.354 176.403 176.094 -0.075 0.000 1.020 110 V CA -0.477 61.767 62.300 -0.093 0.000 0.848 110 V CB 1.330 33.084 31.823 -0.115 0.000 0.990 110 V HN 0.379 nan 8.190 nan 0.000 0.430 111 I N 3.272 123.796 120.570 -0.076 0.000 2.331 111 I HA 0.318 4.490 4.170 0.002 0.000 0.292 111 I C 0.538 176.640 176.117 -0.025 0.000 0.998 111 I CA 0.186 61.457 61.300 -0.049 0.000 1.267 111 I CB 1.656 39.613 38.000 -0.073 0.000 1.386 111 I HN 0.517 nan 8.210 nan 0.000 0.476 112 S N 5.211 120.911 115.700 -0.001 0.000 2.489 112 S HA 0.521 4.992 4.470 0.002 0.000 0.277 112 S C 0.155 174.781 174.600 0.044 0.000 1.230 112 S CA -0.621 57.599 58.200 0.033 0.000 1.053 112 S CB 1.062 64.255 63.200 -0.013 0.000 0.955 112 S HN 0.681 nan 8.310 nan 0.000 0.488 113 A N 4.108 126.985 122.820 0.095 0.000 2.412 113 A HA 0.526 4.848 4.320 0.002 0.000 0.334 113 A C -0.271 177.407 177.584 0.156 0.000 1.419 113 A CA -0.620 51.478 52.037 0.103 0.000 0.930 113 A CB 0.075 19.140 19.000 0.108 0.000 1.149 113 A HN 0.617 nan 8.150 nan 0.000 0.515 114 V N 3.483 123.438 119.914 0.069 0.000 2.389 114 V HA 0.052 4.173 4.120 0.002 0.000 0.264 114 V C 0.992 177.134 176.094 0.080 0.000 1.049 114 V CA 0.273 62.584 62.300 0.018 0.000 0.932 114 V CB 0.119 31.827 31.823 -0.191 0.000 1.011 114 V HN 1.019 nan 8.190 nan 0.000 0.475 115 N N 3.481 122.300 118.700 0.198 0.000 2.268 115 N HA 0.463 5.205 4.740 0.002 0.000 0.204 115 N C 0.486 176.052 175.510 0.093 0.000 1.124 115 N CA 0.339 53.468 53.050 0.132 0.000 0.838 115 N CB 0.773 39.348 38.487 0.147 0.000 0.994 115 N HN 0.776 nan 8.380 nan 0.000 0.489 116 G N -0.599 108.239 108.800 0.063 0.000 2.368 116 G HA2 0.400 4.362 3.960 0.002 0.000 0.269 116 G HA3 0.400 4.362 3.960 0.002 0.000 0.269 116 G C -1.511 173.373 174.900 -0.027 0.000 1.291 116 G CA -0.580 44.530 45.100 0.017 0.000 0.903 116 G HN 0.398 nan 8.290 nan 0.000 0.483 117 A N -0.549 122.263 122.820 -0.014 0.000 2.567 117 A HA 0.572 4.893 4.320 0.002 0.000 0.240 117 A C 0.764 178.376 177.584 0.046 0.000 1.053 117 A CA 1.466 53.479 52.037 -0.039 0.000 0.755 117 A CB -0.108 18.894 19.000 0.003 0.000 0.978 117 A HN 2.388 nan 8.150 nan 0.000 0.507 118 A N 3.317 126.105 122.820 -0.052 0.000 2.709 118 A HA 0.561 4.882 4.320 0.002 0.000 0.332 118 A C 0.315 177.980 177.584 0.133 0.000 1.241 118 A CA -0.458 51.659 52.037 0.133 0.000 0.782 118 A CB -0.010 18.886 19.000 -0.174 0.000 1.109 118 A HN 0.833 nan 8.150 nan 0.000 0.472 119 L N 1.645 122.946 121.223 0.130 0.000 2.616 119 L HA 0.346 4.688 4.340 0.002 0.000 0.229 119 L C -0.046 176.833 176.870 0.015 0.000 1.110 119 L CA 0.374 55.246 54.840 0.054 0.000 0.884 119 L CB -0.350 41.715 42.059 0.011 0.000 1.115 119 L HN 0.726 nan 8.230 nan 0.000 0.481 120 L N -6.143 115.106 121.223 0.042 0.000 2.518 120 L HA 0.591 4.932 4.340 0.002 0.000 0.257 120 L C -0.087 176.764 176.870 -0.032 0.000 0.980 120 L CA -0.891 53.869 54.840 -0.133 0.000 0.837 120 L CB 1.167 43.042 42.059 -0.307 0.000 1.410 120 L HN -0.037 nan 8.230 nan 0.000 0.410 121 H N -0.115 118.922 119.070 -0.055 0.000 2.861 121 H HA -0.171 4.387 4.556 0.003 0.000 0.289 121 H C 1.488 176.841 175.328 0.041 0.000 1.176 121 H CA 0.897 56.824 56.048 -0.201 0.000 1.146 121 H CB -1.318 27.992 29.762 -0.754 0.000 1.330 121 H HN 0.943 nan 8.280 nan 0.000 0.379 122 S N 0.157 116.022 115.700 0.275 0.000 2.469 122 S HA -0.159 4.312 4.470 0.002 0.000 0.238 122 S C 1.872 176.552 174.600 0.135 0.000 0.998 122 S CA 0.958 59.289 58.200 0.220 0.000 0.957 122 S CB 0.104 63.618 63.200 0.523 0.000 0.764 122 S HN 0.644 nan 8.310 nan 0.000 0.514 123 E N 1.128 121.444 120.200 0.194 0.000 2.209 123 E HA -0.238 4.114 4.350 0.002 0.000 0.196 123 E C 1.320 178.040 176.600 0.201 0.000 0.993 123 E CA 1.146 57.613 56.400 0.111 0.000 0.819 123 E CB -0.819 28.992 29.700 0.185 0.000 0.745 123 E HN 0.600 nan 8.360 nan 0.000 0.477 124 Y N 1.284 121.682 120.300 0.164 0.000 2.165 124 Y HA -0.086 4.466 4.550 0.003 0.000 0.286 124 Y C 2.626 178.520 175.900 -0.009 0.000 1.155 124 Y CA 0.451 58.622 58.100 0.118 0.000 1.164 124 Y CB -0.831 37.846 38.460 0.362 0.000 0.978 124 Y HN 0.011 nan 8.280 nan 0.000 0.513 125 I N -0.426 120.207 120.570 0.106 0.000 2.361 125 I HA -0.277 3.894 4.170 0.002 0.000 0.251 125 I C 1.684 177.702 176.117 -0.166 0.000 1.133 125 I CA 1.150 62.390 61.300 -0.100 0.000 1.413 125 I CB -0.434 37.393 38.000 -0.288 0.000 1.073 125 I HN 0.095 nan 8.210 nan 0.000 0.424 126 L N 0.624 121.715 121.223 -0.221 0.000 2.645 126 L HA -0.008 4.334 4.340 0.002 0.000 0.235 126 L C 2.043 178.792 176.870 -0.202 0.000 1.150 126 L CA 0.572 55.223 54.840 -0.314 0.000 0.911 126 L CB -0.723 41.030 42.059 -0.509 0.000 1.077 126 L HN 0.401 nan 8.230 nan 0.000 0.438 127 T N -5.290 109.181 114.554 -0.138 0.000 3.044 127 T HA 0.029 4.381 4.350 0.002 0.000 0.250 127 T C 0.972 175.593 174.700 -0.131 0.000 1.081 127 T CA 0.196 62.216 62.100 -0.135 0.000 1.040 127 T CB -0.189 68.591 68.868 -0.146 0.000 0.962 127 T HN 0.275 nan 8.240 nan 0.000 0.506 128 T N -0.657 113.825 114.554 -0.119 0.000 2.927 128 T HA 0.392 4.743 4.350 0.002 0.000 0.281 128 T C 0.249 174.906 174.700 -0.072 0.000 0.998 128 T CA -0.738 61.304 62.100 -0.097 0.000 1.019 128 T CB 1.595 70.416 68.868 -0.078 0.000 1.061 128 T HN -0.040 nan 8.240 nan 0.000 0.518 129 D N 0.202 120.566 120.400 -0.059 0.000 2.240 129 D HA 0.194 4.836 4.640 0.002 0.000 0.206 129 D C 0.391 176.678 176.300 -0.021 0.000 0.963 129 D CA 0.805 54.773 54.000 -0.053 0.000 0.863 129 D CB 0.507 41.268 40.800 -0.066 0.000 0.973 129 D HN 0.494 nan 8.370 nan 0.000 0.501 130 I N 1.362 121.946 120.570 0.023 0.000 2.478 130 I HA 0.289 4.460 4.170 0.002 0.000 0.287 130 I C -0.864 175.339 176.117 0.144 0.000 1.042 130 I CA -0.476 60.891 61.300 0.112 0.000 1.067 130 I CB 2.683 40.704 38.000 0.035 0.000 1.233 130 I HN -0.311 nan 8.210 nan 0.000 0.431 131 I N 7.326 128.054 120.570 0.264 0.000 2.382 131 I HA 0.421 4.592 4.170 0.002 0.000 0.285 131 I C -0.723 175.379 176.117 -0.025 0.000 1.007 131 I CA -0.400 60.891 61.300 -0.015 0.000 1.142 131 I CB 1.245 39.107 38.000 -0.230 0.000 1.289 131 I HN 0.281 nan 8.210 nan 0.000 0.453 132 L N 6.025 127.259 121.223 0.019 0.000 2.334 132 L HA 0.897 5.238 4.340 0.002 0.000 0.276 132 L C -0.098 176.792 176.870 0.033 0.000 1.014 132 L CA -0.657 54.203 54.840 0.034 0.000 0.815 132 L CB 1.897 43.985 42.059 0.047 0.000 1.268 132 L HN 0.623 nan 8.230 nan 0.000 0.428 133 A N 1.274 124.115 122.820 0.034 0.000 2.422 133 A HA 0.694 5.016 4.320 0.002 0.000 0.302 133 A C -0.226 177.367 177.584 0.014 0.000 1.041 133 A CA -0.568 51.489 52.037 0.032 0.000 0.708 133 A CB 1.688 20.735 19.000 0.079 0.000 1.257 133 A HN 0.716 nan 8.150 nan 0.000 0.414 134 S N 0.985 116.691 115.700 0.010 0.000 2.579 134 S HA 0.174 4.646 4.470 0.002 0.000 0.275 134 S C 0.891 175.487 174.600 -0.008 0.000 1.345 134 S CA 0.334 58.538 58.200 0.005 0.000 1.031 134 S CB 0.676 63.886 63.200 0.016 0.000 0.892 134 S HN 0.897 nan 8.310 nan 0.000 0.529 135 E N 1.445 121.640 120.200 -0.010 0.000 2.333 135 E HA -0.287 4.065 4.350 0.002 0.000 0.198 135 E C 1.241 177.837 176.600 -0.007 0.000 1.007 135 E CA 1.543 57.936 56.400 -0.011 0.000 0.845 135 E CB -0.818 28.873 29.700 -0.015 0.000 0.766 135 E HN 0.962 nan 8.360 nan 0.000 0.507 136 N N 0.388 119.082 118.700 -0.010 0.000 2.467 136 N HA -0.046 4.695 4.740 0.002 0.000 0.184 136 N C 0.025 175.513 175.510 -0.037 0.000 1.106 136 N CA 0.222 53.264 53.050 -0.013 0.000 0.892 136 N CB 0.126 38.610 38.487 -0.005 0.000 0.969 136 N HN -0.151 nan 8.380 nan 0.000 0.454 137 T N 1.289 115.803 114.554 -0.066 0.000 2.916 137 T HA 0.273 4.625 4.350 0.002 0.000 0.303 137 T C -0.004 174.585 174.700 -0.186 0.000 1.025 137 T CA -0.350 61.647 62.100 -0.173 0.000 1.142 137 T CB 1.223 69.945 68.868 -0.244 0.000 0.947 137 T HN 0.204 nan 8.240 nan 0.000 0.544 138 V N 0.871 120.624 119.914 -0.267 0.000 2.789 138 V HA 0.801 4.922 4.120 0.002 0.000 0.311 138 V C -1.224 174.677 176.094 -0.321 0.000 1.073 138 V CA -1.312 60.888 62.300 -0.166 0.000 0.921 138 V CB 1.538 33.337 31.823 -0.040 0.000 1.009 138 V HN 0.681 nan 8.190 nan 0.000 0.426 139 F N 2.378 122.379 119.950 0.085 0.000 2.469 139 F HA 0.846 5.375 4.527 0.002 0.000 0.332 139 F C 0.232 176.085 175.800 0.088 0.000 1.103 139 F CA -0.150 57.923 58.000 0.122 0.000 0.979 139 F CB 1.926 41.042 39.000 0.193 0.000 1.137 139 F HN 0.771 nan 8.300 nan 0.000 0.463 140 Q N 1.381 121.308 119.800 0.212 0.000 2.527 140 Q HA 0.175 4.517 4.340 0.002 0.000 0.280 140 Q C -2.119 173.817 176.000 -0.106 0.000 0.977 140 Q CA -0.795 54.963 55.803 -0.075 0.000 0.837 140 Q CB 2.364 31.038 28.738 -0.107 0.000 1.454 140 Q HN 0.604 nan 8.270 nan 0.000 0.387 141 D N 3.460 123.643 120.400 -0.362 0.000 2.494 141 D HA 0.140 4.781 4.640 0.002 0.000 0.217 141 D C 0.449 176.646 176.300 -0.173 0.000 1.153 141 D CA 0.057 53.956 54.000 -0.169 0.000 0.954 141 D CB 0.501 41.220 40.800 -0.135 0.000 1.034 141 D HN 0.655 nan 8.370 nan 0.000 0.518 142 M N 4.062 123.581 119.600 -0.135 0.000 2.160 142 M HA 0.030 4.512 4.480 0.002 0.000 0.264 142 M C -1.042 175.184 176.300 -0.122 0.000 1.073 142 M CA 0.823 56.051 55.300 -0.121 0.000 1.142 142 M CB -0.430 32.122 32.600 -0.081 0.000 1.358 142 M HN 0.185 nan 8.290 nan 0.000 0.422 143 P HA -0.060 nan 4.420 nan 0.000 0.222 143 P C 0.557 177.743 177.300 -0.190 0.000 1.153 143 P CA 1.520 64.501 63.100 -0.198 0.000 0.798 143 P CB -0.326 31.186 31.700 -0.313 0.000 0.796 144 H N -0.337 118.711 119.070 -0.037 0.000 2.299 144 H HA -0.014 4.543 4.556 0.003 0.000 0.302 144 H C 1.733 177.034 175.328 -0.044 0.000 1.078 144 H CA 0.994 57.022 56.048 -0.034 0.000 1.323 144 H CB -0.685 29.045 29.762 -0.053 0.000 1.381 144 H HN -0.031 nan 8.280 nan 0.000 0.498 145 L N 0.741 121.995 121.223 0.052 0.000 2.478 145 L HA -0.055 4.287 4.340 0.002 0.000 0.223 145 L C 1.484 178.348 176.870 -0.011 0.000 1.140 145 L CA 0.832 55.675 54.840 0.005 0.000 0.842 145 L CB -0.323 41.724 42.059 -0.021 0.000 0.953 145 L HN 0.263 nan 8.230 nan 0.000 0.452 146 N N -0.279 118.411 118.700 -0.017 0.000 2.216 146 N HA -0.047 4.695 4.740 0.002 0.000 0.183 146 N C 1.827 177.328 175.510 -0.015 0.000 1.017 146 N CA 1.304 54.344 53.050 -0.017 0.000 0.861 146 N CB -0.108 38.375 38.487 -0.006 0.000 0.986 146 N HN 0.316 nan 8.380 nan 0.000 0.428 147 A N -0.542 122.278 122.820 0.000 0.000 2.132 147 A HA 0.402 4.723 4.320 0.002 0.000 0.213 147 A C 1.357 178.936 177.584 -0.009 0.000 1.154 147 A CA 0.879 52.915 52.037 -0.000 0.000 0.753 147 A CB -0.330 18.689 19.000 0.032 0.000 0.826 147 A HN 0.297 nan 8.150 nan 0.000 0.469 148 G N -0.221 108.577 108.800 -0.003 0.000 2.171 148 G HA2 -0.191 3.770 3.960 0.002 0.000 0.238 148 G HA3 -0.191 3.770 3.960 0.002 0.000 0.238 148 G C 0.096 174.982 174.900 -0.022 0.000 1.039 148 G CA 0.379 45.471 45.100 -0.013 0.000 0.759 148 G HN 1.401 nan 8.290 nan 0.000 0.501 149 I N -3.158 117.411 120.570 -0.002 0.000 2.957 149 I HA 0.843 5.015 4.170 0.002 0.000 0.310 149 I C 0.450 176.553 176.117 -0.024 0.000 1.063 149 I CA -1.720 59.561 61.300 -0.032 0.000 1.033 149 I CB 1.919 39.893 38.000 -0.044 0.000 1.230 149 I HN -0.117 nan 8.210 nan 0.000 0.447 150 V N 3.400 123.252 119.914 -0.103 0.000 2.655 150 V HA 0.166 4.287 4.120 0.002 0.000 0.300 150 V C -1.826 174.080 176.094 -0.312 0.000 1.044 150 V CA -0.937 61.255 62.300 -0.180 0.000 1.095 150 V CB 0.396 32.090 31.823 -0.215 0.000 0.952 150 V HN 0.672 nan 8.190 nan 0.000 0.485 151 P HA 0.142 nan 4.420 nan 0.000 0.237 151 P C 0.592 177.600 177.300 -0.488 0.000 1.788 151 P CA 0.232 62.873 63.100 -0.765 0.000 1.061 151 P CB 0.152 31.631 31.700 -0.370 0.000 1.967 152 G N 1.773 110.299 108.800 -0.457 0.000 3.575 152 G HA2 0.003 3.965 3.960 0.002 0.000 0.273 152 G HA3 0.003 3.965 3.960 0.002 0.000 0.273 152 G C 0.443 175.275 174.900 -0.114 0.000 1.053 152 G CA -0.260 44.545 45.100 -0.492 0.000 0.803 152 G HN 0.316 nan 8.290 nan 0.000 0.528 153 D N -0.961 119.502 120.400 0.104 0.000 2.336 153 D HA 0.301 4.943 4.640 0.002 0.000 0.228 153 D C 1.577 178.076 176.300 0.332 0.000 1.120 153 D CA 0.220 54.392 54.000 0.287 0.000 0.839 153 D CB 0.018 41.048 40.800 0.382 0.000 0.932 153 D HN 0.347 nan 8.370 nan 0.000 0.509 154 G N -0.007 109.048 108.800 0.425 0.000 2.352 154 G HA2 -0.320 3.641 3.960 0.002 0.000 0.204 154 G HA3 -0.320 3.641 3.960 0.002 0.000 0.204 154 G C 1.206 176.198 174.900 0.154 0.000 1.004 154 G CA 0.254 45.480 45.100 0.209 0.000 0.648 154 G HN 0.659 nan 8.290 nan 0.000 0.491 155 V N 0.319 120.408 119.914 0.290 0.000 2.568 155 V HA -0.147 3.974 4.120 0.002 0.000 0.253 155 V C 2.511 178.776 176.094 0.285 0.000 1.072 155 V CA 2.673 65.184 62.300 0.351 0.000 1.084 155 V CB -1.193 30.905 31.823 0.459 0.000 0.676 155 V HN 0.828 nan 8.190 nan 0.000 0.469 156 H N 0.279 119.390 119.070 0.068 0.000 2.491 156 H HA 0.062 4.620 4.556 0.002 0.000 0.290 156 H C 1.925 177.270 175.328 0.027 0.000 1.050 156 H CA 1.845 57.901 56.048 0.015 0.000 1.309 156 H CB -0.390 29.339 29.762 -0.055 0.000 1.392 156 H HN 0.525 nan 8.280 nan 0.000 0.554 157 I N 0.086 120.389 120.570 -0.445 0.000 2.729 157 I HA -0.057 4.115 4.170 0.002 0.000 0.256 157 I C 2.426 178.441 176.117 -0.170 0.000 1.115 157 I CA 0.239 61.335 61.300 -0.339 0.000 1.446 157 I CB 0.093 37.843 38.000 -0.417 0.000 1.176 157 I HN 0.049 nan 8.210 nan 0.000 0.446 158 L N -0.868 120.258 121.223 -0.161 0.000 2.209 158 L HA -0.070 4.271 4.340 0.002 0.000 0.207 158 L C 2.286 178.992 176.870 -0.274 0.000 1.094 158 L CA 1.211 55.915 54.840 -0.226 0.000 0.790 158 L CB -0.402 41.492 42.059 -0.275 0.000 0.932 158 L HN 0.320 nan 8.230 nan 0.000 0.447 159 W N 0.805 122.050 121.300 -0.092 0.000 2.381 159 W HA -0.075 4.586 4.660 0.003 0.000 0.301 159 W C -0.438 175.999 176.519 -0.136 0.000 1.205 159 W CA 0.662 57.923 57.345 -0.141 0.000 1.285 159 W CB -1.363 28.064 29.460 -0.056 0.000 1.133 159 W HN 0.071 nan 8.180 nan 0.000 0.521 160 P HA -0.143 nan 4.420 nan 0.000 0.223 160 P C 1.542 178.822 177.300 -0.034 0.000 1.151 160 P CA 1.393 64.511 63.100 0.030 0.000 0.787 160 P CB -0.150 31.551 31.700 0.001 0.000 0.788 161 L N -0.950 120.228 121.223 -0.076 0.000 2.027 161 L HA -0.152 4.190 4.340 0.002 0.000 0.206 161 L C 2.412 179.214 176.870 -0.113 0.000 1.074 161 L CA 1.649 56.428 54.840 -0.101 0.000 0.745 161 L CB -0.966 41.014 42.059 -0.133 0.000 0.898 161 L HN -0.028 nan 8.230 nan 0.000 0.433 162 A N -0.387 122.332 122.820 -0.168 0.000 1.898 162 A HA -0.093 4.229 4.320 0.002 0.000 0.216 162 A C 1.985 179.511 177.584 -0.098 0.000 1.181 162 A CA 1.277 53.194 52.037 -0.199 0.000 0.620 162 A CB -0.395 18.355 19.000 -0.417 0.000 0.819 162 A HN 0.417 nan 8.150 nan 0.000 0.442 163 L N -1.313 119.893 121.223 -0.028 0.000 2.640 163 L HA 0.371 4.713 4.340 0.002 0.000 0.230 163 L C 1.032 177.920 176.870 0.030 0.000 1.123 163 L CA 0.196 55.041 54.840 0.009 0.000 0.900 163 L CB -0.423 41.657 42.059 0.036 0.000 1.146 163 L HN 0.598 nan 8.230 nan 0.000 0.484 164 G N 0.262 109.069 108.800 0.012 0.000 2.730 164 G HA2 -0.245 3.716 3.960 0.002 0.000 0.686 164 G HA3 -0.245 3.716 3.960 0.002 0.000 0.686 164 G C -0.071 174.811 174.900 -0.030 0.000 1.343 164 G CA -0.636 44.480 45.100 0.026 0.000 0.826 164 G HN 0.041 nan 8.290 nan 0.000 0.582 165 L N 0.749 121.872 121.223 -0.167 0.000 2.650 165 L HA 0.170 4.512 4.340 0.002 0.000 0.235 165 L C 1.793 178.182 176.870 -0.802 0.000 1.149 165 L CA 0.662 55.242 54.840 -0.433 0.000 0.887 165 L CB -0.315 41.457 42.059 -0.478 0.000 1.021 165 L HN 0.647 nan 8.230 nan 0.000 0.441 166 Y N -2.087 118.263 120.300 0.084 0.000 2.624 166 Y HA 0.051 4.602 4.550 0.002 0.000 0.260 166 Y C 2.504 178.485 175.900 0.134 0.000 1.090 166 Y CA -0.167 57.990 58.100 0.094 0.000 1.347 166 Y CB -0.304 38.185 38.460 0.049 0.000 1.349 166 Y HN -0.151 nan 8.280 nan 0.000 0.502 167 R N 1.198 121.832 120.500 0.223 0.000 2.127 167 R HA -0.084 4.257 4.340 0.002 0.000 0.238 167 R C 2.172 178.624 176.300 0.252 0.000 1.134 167 R CA 1.702 57.926 56.100 0.206 0.000 0.975 167 R CB -1.137 29.239 30.300 0.127 0.000 0.865 167 R HN 0.478 nan 8.270 nan 0.000 0.447 168 G N -0.101 108.799 108.800 0.166 0.000 2.418 168 G HA2 -0.256 3.705 3.960 0.002 0.000 0.217 168 G HA3 -0.256 3.705 3.960 0.002 0.000 0.217 168 G C 1.405 176.445 174.900 0.233 0.000 1.158 168 G CA 0.730 45.941 45.100 0.185 0.000 0.771 168 G HN 0.342 nan 8.290 nan 0.000 0.545 169 R N -1.187 119.426 120.500 0.188 0.000 2.090 169 R HA -0.006 4.336 4.340 0.002 0.000 0.228 169 R C 2.282 178.787 176.300 0.341 0.000 1.110 169 R CA 1.014 57.247 56.100 0.223 0.000 0.973 169 R CB -0.534 29.908 30.300 0.236 0.000 0.869 169 R HN 0.490 nan 8.270 nan 0.000 0.440 170 Y N 0.911 121.344 120.300 0.223 0.000 2.128 170 Y HA -0.323 4.228 4.550 0.002 0.000 0.284 170 Y C 2.068 178.073 175.900 0.175 0.000 1.154 170 Y CA 1.771 59.992 58.100 0.202 0.000 1.149 170 Y CB -0.478 38.078 38.460 0.161 0.000 0.976 170 Y HN 0.019 nan 8.280 nan 0.000 0.505 171 F N 0.171 120.191 119.950 0.116 0.000 2.095 171 F HA -0.272 4.257 4.527 0.002 0.000 0.298 171 F C 1.817 177.506 175.800 -0.186 0.000 1.104 171 F CA 2.014 59.967 58.000 -0.079 0.000 1.232 171 F CB -0.516 38.423 39.000 -0.102 0.000 0.987 171 F HN 0.074 nan 8.300 nan 0.000 0.475 172 L N -1.305 119.883 121.223 -0.058 0.000 2.044 172 L HA -0.148 4.193 4.340 0.002 0.000 0.205 172 L C 2.428 179.142 176.870 -0.261 0.000 1.075 172 L CA 1.182 55.879 54.840 -0.239 0.000 0.747 172 L CB -0.854 41.120 42.059 -0.141 0.000 0.903 172 L HN 0.092 nan 8.230 nan 0.000 0.435 173 F N 0.240 120.105 119.950 -0.142 0.000 2.293 173 F HA -0.185 4.343 4.527 0.002 0.000 0.300 173 F C 2.482 178.148 175.800 -0.223 0.000 1.086 173 F CA 1.514 59.427 58.000 -0.144 0.000 1.375 173 F CB -0.094 38.852 39.000 -0.090 0.000 1.045 173 F HN 0.186 nan 8.300 nan 0.000 0.516 174 T N -3.383 111.061 114.554 -0.183 0.000 3.092 174 T HA 0.111 4.463 4.350 0.002 0.000 0.258 174 T C 0.542 175.061 174.700 -0.303 0.000 1.031 174 T CA -0.181 61.746 62.100 -0.289 0.000 0.925 174 T CB -0.090 68.445 68.868 -0.554 0.000 1.036 174 T HN 0.311 nan 8.240 nan 0.000 0.544 175 Q N 1.009 120.596 119.800 -0.355 0.000 2.453 175 Q HA -0.193 4.149 4.340 0.002 0.000 0.294 175 Q C -0.118 175.618 176.000 -0.440 0.000 1.295 175 Q CA 0.542 56.099 55.803 -0.410 0.000 0.853 175 Q CB -1.675 26.914 28.738 -0.248 0.000 1.193 175 Q HN 0.821 nan 8.270 nan 0.000 0.461 176 E N 1.132 121.003 120.200 -0.547 0.000 2.442 176 E HA 0.046 4.397 4.350 0.002 0.000 0.262 176 E C -0.472 175.952 176.600 -0.292 0.000 1.004 176 E CA 0.330 56.537 56.400 -0.322 0.000 0.928 176 E CB 0.649 30.289 29.700 -0.102 0.000 0.937 176 E HN 0.092 nan 8.360 nan 0.000 0.446 177 K N 3.986 124.348 120.400 -0.064 0.000 2.206 177 K HA 0.400 4.722 4.320 0.002 0.000 0.264 177 K C -0.753 175.936 176.600 0.147 0.000 0.967 177 K CA -0.511 55.795 56.287 0.032 0.000 0.844 177 K CB 1.162 33.669 32.500 0.011 0.000 1.099 177 K HN 0.409 nan 8.250 nan 0.000 0.441 178 L N 2.767 124.135 121.223 0.242 0.000 2.333 178 L HA 0.336 4.677 4.340 0.002 0.000 0.280 178 L C 0.667 177.695 176.870 0.263 0.000 1.004 178 L CA -0.847 54.144 54.840 0.252 0.000 0.820 178 L CB 1.758 43.974 42.059 0.262 0.000 1.247 178 L HN 0.773 nan 8.230 nan 0.000 0.416 179 T N -0.678 113.987 114.554 0.186 0.000 2.754 179 T HA 0.344 4.696 4.350 0.002 0.000 0.286 179 T C 1.292 176.122 174.700 0.216 0.000 0.997 179 T CA 0.019 62.209 62.100 0.151 0.000 0.982 179 T CB 1.444 70.372 68.868 0.100 0.000 1.027 179 T HN 0.612 nan 8.240 nan 0.000 0.529 180 A N 0.306 123.221 122.820 0.159 0.000 1.902 180 A HA -0.099 4.223 4.320 0.002 0.000 0.217 180 A C 2.498 180.188 177.584 0.177 0.000 1.181 180 A CA 1.181 53.332 52.037 0.190 0.000 0.623 180 A CB -0.962 18.089 19.000 0.085 0.000 0.818 180 A HN 0.806 nan 8.150 nan 0.000 0.443 181 Q N -0.346 119.531 119.800 0.128 0.000 2.124 181 Q HA -0.202 4.140 4.340 0.002 0.000 0.202 181 Q C 2.185 178.301 176.000 0.193 0.000 0.977 181 Q CA 1.734 57.630 55.803 0.155 0.000 0.850 181 Q CB -0.418 28.384 28.738 0.106 0.000 0.901 181 Q HN 0.825 nan 8.270 nan 0.000 0.429 182 Q N -0.083 119.809 119.800 0.154 0.000 2.084 182 Q HA -0.087 4.254 4.340 0.002 0.000 0.202 182 Q C 2.037 178.107 176.000 0.116 0.000 0.978 182 Q CA 1.403 57.283 55.803 0.128 0.000 0.844 182 Q CB -0.165 28.648 28.738 0.124 0.000 0.898 182 Q HN 0.374 nan 8.270 nan 0.000 0.426 183 A N 0.076 122.984 122.820 0.147 0.000 1.972 183 A HA -0.211 4.110 4.320 0.002 0.000 0.219 183 A C 1.863 179.479 177.584 0.054 0.000 1.169 183 A CA 1.226 53.297 52.037 0.057 0.000 0.635 183 A CB -0.717 18.311 19.000 0.046 0.000 0.810 183 A HN 0.522 nan 8.150 nan 0.000 0.446 184 Y N 0.984 121.283 120.300 -0.002 0.000 2.163 184 Y HA -0.163 4.389 4.550 0.002 0.000 0.288 184 Y C 2.145 178.045 175.900 0.000 0.000 1.136 184 Y CA 2.110 60.204 58.100 -0.011 0.000 1.147 184 Y CB -0.340 38.130 38.460 0.016 0.000 0.987 184 Y HN 0.466 nan 8.280 nan 0.000 0.509 185 E N 0.041 120.223 120.200 -0.031 0.000 2.204 185 E HA -0.165 4.187 4.350 0.002 0.000 0.195 185 E C 1.772 178.308 176.600 -0.106 0.000 0.990 185 E CA 1.212 57.541 56.400 -0.118 0.000 0.821 185 E CB -0.223 29.479 29.700 0.003 0.000 0.750 185 E HN 0.498 nan 8.360 nan 0.000 0.477 186 L N 0.722 121.906 121.223 -0.065 0.000 2.591 186 L HA 0.068 4.409 4.340 0.002 0.000 0.228 186 L C 0.222 177.040 176.870 -0.086 0.000 1.133 186 L CA -0.063 54.740 54.840 -0.062 0.000 0.880 186 L CB -0.102 41.934 42.059 -0.040 0.000 1.033 186 L HN 0.108 nan 8.230 nan 0.000 0.450 187 N N -1.840 116.793 118.700 -0.111 0.000 2.909 187 N HA -0.176 4.566 4.740 0.002 0.000 0.242 187 N C 1.037 176.519 175.510 -0.046 0.000 0.975 187 N CA 1.027 54.038 53.050 -0.064 0.000 0.921 187 N CB -1.340 37.116 38.487 -0.052 0.000 1.112 187 N HN 0.175 nan 8.380 nan 0.000 0.581 188 V N 0.002 119.808 119.914 -0.179 0.000 2.346 188 V HA -0.000 4.121 4.120 0.002 0.000 0.244 188 V C 1.348 177.101 176.094 -0.569 0.000 1.037 188 V CA 1.220 63.317 62.300 -0.338 0.000 1.029 188 V CB 0.150 31.714 31.823 -0.431 0.000 0.663 188 V HN 0.108 nan 8.190 nan 0.000 0.454 189 V N 0.213 119.892 119.914 -0.392 0.000 2.509 189 V HA 0.223 4.344 4.120 0.002 0.000 0.284 189 V C 0.823 176.755 176.094 -0.271 0.000 1.047 189 V CA -0.089 62.008 62.300 -0.338 0.000 0.952 189 V CB 1.043 32.881 31.823 0.024 0.000 0.988 189 V HN 0.549 nan 8.190 nan 0.000 0.469 190 H N 1.831 120.984 119.070 0.140 0.000 2.553 190 H HA 0.347 4.905 4.556 0.003 0.000 0.276 190 H C 0.037 175.516 175.328 0.252 0.000 0.979 190 H CA 0.064 56.214 56.048 0.170 0.000 1.268 190 H CB 0.710 30.508 29.762 0.059 0.000 1.450 190 H HN 0.616 nan 8.280 nan 0.000 0.527 191 E N 0.746 121.059 120.200 0.189 0.000 2.343 191 E HA 0.398 4.749 4.350 0.002 0.000 0.278 191 E C -1.456 175.114 176.600 -0.049 0.000 0.910 191 E CA -0.669 55.762 56.400 0.050 0.000 0.757 191 E CB 3.521 33.258 29.700 0.061 0.000 1.218 191 E HN -0.137 nan 8.360 nan 0.000 0.435 192 V N 3.457 123.260 119.914 -0.184 0.000 2.417 192 V HA 0.483 4.605 4.120 0.002 0.000 0.291 192 V C -0.587 175.449 176.094 -0.097 0.000 1.024 192 V CA -0.597 61.618 62.300 -0.142 0.000 0.861 192 V CB 0.999 32.688 31.823 -0.224 0.000 0.985 192 V HN 0.486 nan 8.190 nan 0.000 0.436 193 L N 6.415 127.612 121.223 -0.044 0.000 2.354 193 L HA 0.649 4.990 4.340 0.002 0.000 0.264 193 L C -2.525 174.337 176.870 -0.013 0.000 1.008 193 L CA -1.807 53.020 54.840 -0.022 0.000 0.819 193 L CB 2.560 44.621 42.059 0.002 0.000 1.339 193 L HN 0.401 nan 8.230 nan 0.000 0.420 194 P HA 0.079 nan 4.420 nan 0.000 0.269 194 P C -0.085 177.220 177.300 0.008 0.000 1.215 194 P CA -0.197 62.902 63.100 -0.002 0.000 0.780 194 P CB 0.492 32.191 31.700 -0.001 0.000 0.898 195 Q N 1.179 120.984 119.800 0.010 0.000 2.112 195 Q HA -0.198 4.144 4.340 0.002 0.000 0.206 195 Q C 1.814 177.826 176.000 0.020 0.000 0.987 195 Q CA 2.306 58.119 55.803 0.017 0.000 0.858 195 Q CB -0.505 28.242 28.738 0.016 0.000 0.905 195 Q HN 0.609 nan 8.270 nan 0.000 0.420 196 S N -0.269 115.439 115.700 0.013 0.000 2.561 196 S HA -0.009 4.462 4.470 0.002 0.000 0.225 196 S C 1.390 176.000 174.600 0.017 0.000 0.977 196 S CA 0.534 58.741 58.200 0.011 0.000 0.926 196 S CB 0.169 63.371 63.200 0.004 0.000 0.769 196 S HN 0.228 nan 8.310 nan 0.000 0.533 197 K N -0.225 120.188 120.400 0.022 0.000 2.373 197 K HA 0.322 4.644 4.320 0.002 0.000 0.200 197 K C 1.440 178.068 176.600 0.046 0.000 1.054 197 K CA 0.001 56.306 56.287 0.029 0.000 1.065 197 K CB 0.028 32.540 32.500 0.021 0.000 0.886 197 K HN 0.234 nan 8.250 nan 0.000 0.546 198 L N 1.178 122.431 121.223 0.049 0.000 1.994 198 L HA -0.142 4.199 4.340 0.002 0.000 0.208 198 L C 1.910 178.839 176.870 0.098 0.000 1.071 198 L CA 1.884 56.763 54.840 0.064 0.000 0.745 198 L CB -0.210 41.886 42.059 0.061 0.000 0.892 198 L HN 0.108 nan 8.230 nan 0.000 0.431 199 M N -0.874 118.796 119.600 0.117 0.000 2.254 199 M HA -0.113 4.369 4.480 0.002 0.000 0.265 199 M C 2.223 178.680 176.300 0.262 0.000 1.066 199 M CA 1.297 56.717 55.300 0.201 0.000 1.123 199 M CB -1.251 31.460 32.600 0.185 0.000 1.388 199 M HN 0.346 nan 8.290 nan 0.000 0.425 200 E N 0.642 120.934 120.200 0.154 0.000 2.110 200 E HA -0.210 4.142 4.350 0.002 0.000 0.193 200 E C 2.092 178.795 176.600 0.172 0.000 0.988 200 E CA 1.420 57.906 56.400 0.144 0.000 0.804 200 E CB -0.041 29.700 29.700 0.068 0.000 0.745 200 E HN 0.236 nan 8.360 nan 0.000 0.458 201 R N 0.200 120.777 120.500 0.128 0.000 2.073 201 R HA 0.121 4.463 4.340 0.002 0.000 0.229 201 R C 2.051 178.416 176.300 0.108 0.000 1.120 201 R CA 1.584 57.745 56.100 0.102 0.000 0.967 201 R CB -0.915 29.427 30.300 0.069 0.000 0.862 201 R HN 0.188 nan 8.270 nan 0.000 0.436 202 A N -0.381 122.507 122.820 0.114 0.000 1.892 202 A HA -0.192 4.130 4.320 0.002 0.000 0.218 202 A C 2.072 179.660 177.584 0.005 0.000 1.188 202 A CA 1.650 53.714 52.037 0.046 0.000 0.631 202 A CB -1.195 17.820 19.000 0.025 0.000 0.822 202 A HN 0.588 nan 8.150 nan 0.000 0.447 203 W N -0.288 121.034 121.300 0.036 0.000 2.402 203 W HA -0.025 4.636 4.660 0.002 0.000 0.286 203 W C 2.333 178.872 176.519 0.033 0.000 1.221 203 W CA 1.285 58.654 57.345 0.040 0.000 1.257 203 W CB -0.078 29.407 29.460 0.042 0.000 1.120 203 W HN 0.566 nan 8.180 nan 0.000 0.551 204 E N 0.611 120.949 120.200 0.230 0.000 2.051 204 E HA -0.231 4.121 4.350 0.002 0.000 0.192 204 E C 1.963 178.613 176.600 0.083 0.000 0.991 204 E CA 1.785 58.270 56.400 0.141 0.000 0.799 204 E CB -0.406 29.358 29.700 0.106 0.000 0.748 204 E HN 0.231 nan 8.360 nan 0.000 0.449 205 I N 0.929 121.531 120.570 0.054 0.000 2.226 205 I HA -0.263 3.908 4.170 0.002 0.000 0.245 205 I C 2.591 178.704 176.117 -0.008 0.000 1.100 205 I CA 0.983 62.294 61.300 0.018 0.000 1.374 205 I CB -0.354 37.650 38.000 0.008 0.000 1.057 205 I HN 0.204 nan 8.210 nan 0.000 0.413 206 A N 0.907 123.702 122.820 -0.042 0.000 1.908 206 A HA -0.213 4.109 4.320 0.002 0.000 0.218 206 A C 2.399 179.969 177.584 -0.022 0.000 1.181 206 A CA 1.538 53.518 52.037 -0.094 0.000 0.627 206 A CB -0.563 18.275 19.000 -0.270 0.000 0.818 206 A HN 0.327 nan 8.150 nan 0.000 0.445 207 R N -1.081 119.451 120.500 0.054 0.000 2.092 207 R HA -0.070 4.271 4.340 0.002 0.000 0.231 207 R C 2.239 178.567 176.300 0.047 0.000 1.119 207 R CA 1.665 57.815 56.100 0.083 0.000 0.970 207 R CB -0.704 29.679 30.300 0.138 0.000 0.864 207 R HN 0.529 nan 8.270 nan 0.000 0.440 208 T N 1.802 116.378 114.554 0.036 0.000 2.708 208 T HA -0.102 4.249 4.350 0.002 0.000 0.266 208 T C 1.912 176.615 174.700 0.005 0.000 1.037 208 T CA 1.060 63.172 62.100 0.021 0.000 1.146 208 T CB -0.159 68.719 68.868 0.018 0.000 0.865 208 T HN 0.122 nan 8.240 nan 0.000 0.435 209 L N 0.782 122.001 121.223 -0.007 0.000 2.042 209 L HA -0.100 4.242 4.340 0.002 0.000 0.210 209 L C 2.921 179.781 176.870 -0.017 0.000 1.076 209 L CA 1.252 56.080 54.840 -0.020 0.000 0.749 209 L CB -0.583 41.453 42.059 -0.037 0.000 0.893 209 L HN 0.239 nan 8.230 nan 0.000 0.432 210 A N -0.406 122.408 122.820 -0.010 0.000 2.172 210 A HA -0.162 4.160 4.320 0.002 0.000 0.216 210 A C 2.155 179.741 177.584 0.003 0.000 1.154 210 A CA 1.152 53.187 52.037 -0.004 0.000 0.701 210 A CB -0.337 18.670 19.000 0.013 0.000 0.789 210 A HN 0.355 nan 8.150 nan 0.000 0.465 211 K N -0.067 120.336 120.400 0.006 0.000 2.365 211 K HA -0.007 4.314 4.320 0.002 0.000 0.199 211 K C 0.348 176.946 176.600 -0.005 0.000 1.045 211 K CA 0.224 56.514 56.287 0.005 0.000 0.962 211 K CB 0.035 32.541 32.500 0.010 0.000 0.759 211 K HN 0.486 nan 8.250 nan 0.000 0.469 212 Q N 1.277 121.070 119.800 -0.012 0.000 2.474 212 Q HA 0.091 4.433 4.340 0.002 0.000 0.256 212 Q C -2.250 173.734 176.000 -0.027 0.000 1.048 212 Q CA -1.475 54.316 55.803 -0.020 0.000 0.922 212 Q CB -0.193 28.529 28.738 -0.026 0.000 1.288 212 Q HN 0.040 nan 8.270 nan 0.000 0.484 213 P HA 0.043 nan 4.420 nan 0.000 0.269 213 P C 0.415 177.674 177.300 -0.067 0.000 1.215 213 P CA 0.079 63.153 63.100 -0.044 0.000 0.780 213 P CB 0.444 32.118 31.700 -0.043 0.000 0.898 214 T N 1.350 115.858 114.554 -0.077 0.000 2.684 214 T HA -0.116 4.235 4.350 0.002 0.000 0.267 214 T C 1.775 176.370 174.700 -0.174 0.000 1.036 214 T CA 1.358 63.398 62.100 -0.101 0.000 1.148 214 T CB -0.639 68.178 68.868 -0.086 0.000 0.863 214 T HN 0.306 nan 8.240 nan 0.000 0.436 215 L N 1.118 122.207 121.223 -0.224 0.000 2.083 215 L HA -0.117 4.224 4.340 0.002 0.000 0.209 215 L C 2.641 179.289 176.870 -0.370 0.000 1.083 215 L CA 1.093 55.670 54.840 -0.437 0.000 0.752 215 L CB -0.629 41.163 42.059 -0.445 0.000 0.899 215 L HN 0.256 nan 8.230 nan 0.000 0.433 216 N N 0.538 119.137 118.700 -0.169 0.000 2.120 216 N HA -0.164 4.577 4.740 0.002 0.000 0.188 216 N C 1.865 177.334 175.510 -0.068 0.000 1.024 216 N CA 1.268 54.271 53.050 -0.078 0.000 0.852 216 N CB -0.134 38.328 38.487 -0.040 0.000 1.003 216 N HN 0.200 nan 8.380 nan 0.000 0.424 217 L N 0.006 121.176 121.223 -0.087 0.000 2.046 217 L HA -0.130 4.211 4.340 0.002 0.000 0.208 217 L C 2.498 179.329 176.870 -0.065 0.000 1.077 217 L CA 1.164 55.964 54.840 -0.067 0.000 0.747 217 L CB -0.295 41.723 42.059 -0.068 0.000 0.896 217 L HN 0.198 nan 8.230 nan 0.000 0.432 218 R N -0.973 119.454 120.500 -0.122 0.000 2.066 218 R HA -0.137 4.205 4.340 0.002 0.000 0.232 218 R C 2.242 178.589 176.300 0.079 0.000 1.131 218 R CA 1.580 57.628 56.100 -0.087 0.000 0.955 218 R CB -0.436 29.739 30.300 -0.208 0.000 0.851 218 R HN 0.391 nan 8.270 nan 0.000 0.432 219 Y N -0.100 120.179 120.300 -0.035 0.000 2.457 219 Y HA -0.064 4.488 4.550 0.002 0.000 0.292 219 Y C 2.386 178.264 175.900 -0.038 0.000 1.125 219 Y CA 0.257 58.336 58.100 -0.035 0.000 1.254 219 Y CB 0.178 38.620 38.460 -0.029 0.000 1.012 219 Y HN 0.088 nan 8.280 nan 0.000 0.555 220 T N -0.013 114.603 114.554 0.104 0.000 2.777 220 T HA -0.181 4.171 4.350 0.002 0.000 0.266 220 T C 1.852 176.560 174.700 0.014 0.000 1.040 220 T CA 1.338 63.461 62.100 0.038 0.000 1.141 220 T CB -0.217 68.655 68.868 0.007 0.000 0.868 220 T HN 0.166 nan 8.240 nan 0.000 0.444 221 R N 1.348 121.853 120.500 0.009 0.000 2.091 221 R HA -0.059 4.283 4.340 0.002 0.000 0.238 221 R C 2.150 178.446 176.300 -0.007 0.000 1.136 221 R CA 1.452 57.544 56.100 -0.013 0.000 0.959 221 R CB -1.182 29.104 30.300 -0.024 0.000 0.856 221 R HN 0.249 nan 8.270 nan 0.000 0.437 222 V N 0.837 120.769 119.914 0.031 0.000 2.255 222 V HA -0.236 3.886 4.120 0.002 0.000 0.247 222 V C 2.391 178.473 176.094 -0.021 0.000 1.051 222 V CA 2.098 64.403 62.300 0.008 0.000 1.018 222 V CB -1.043 30.796 31.823 0.028 0.000 0.641 222 V HN 0.586 nan 8.190 nan 0.000 0.445 223 A N -0.595 122.219 122.820 -0.011 0.000 1.933 223 A HA -0.134 4.188 4.320 0.002 0.000 0.218 223 A C 1.964 179.527 177.584 -0.036 0.000 1.175 223 A CA 1.668 53.687 52.037 -0.029 0.000 0.628 223 A CB -0.454 18.535 19.000 -0.018 0.000 0.814 223 A HN 0.450 nan 8.150 nan 0.000 0.444 224 L N -0.007 121.195 121.223 -0.035 0.000 2.554 224 L HA 0.030 4.371 4.340 0.002 0.000 0.226 224 L C 2.094 178.930 176.870 -0.056 0.000 1.137 224 L CA 1.902 56.713 54.840 -0.047 0.000 0.863 224 L CB -0.216 41.812 42.059 -0.051 0.000 0.985 224 L HN 0.603 nan 8.230 nan 0.000 0.451 225 T N -5.797 108.724 114.554 -0.054 0.000 3.040 225 T HA 0.010 4.362 4.350 0.002 0.000 0.266 225 T C 1.497 176.161 174.700 -0.059 0.000 1.005 225 T CA -0.033 62.029 62.100 -0.063 0.000 0.906 225 T CB 0.158 68.985 68.868 -0.068 0.000 1.082 225 T HN 0.239 nan 8.240 nan 0.000 0.531 226 Q N 1.735 121.503 119.800 -0.053 0.000 2.030 226 Q HA -0.175 4.166 4.340 0.002 0.000 0.204 226 Q C 2.511 178.481 176.000 -0.050 0.000 0.986 226 Q CA 1.511 57.284 55.803 -0.051 0.000 0.843 226 Q CB -0.141 28.567 28.738 -0.049 0.000 0.904 226 Q HN 0.587 nan 8.270 nan 0.000 0.420 227 R N -0.119 120.351 120.500 -0.050 0.000 2.075 227 R HA -0.153 4.188 4.340 0.002 0.000 0.232 227 R C 2.426 178.693 176.300 -0.055 0.000 1.126 227 R CA 1.188 57.259 56.100 -0.048 0.000 0.963 227 R CB -0.340 29.932 30.300 -0.046 0.000 0.858 227 R HN 0.368 nan 8.270 nan 0.000 0.435 228 L N 1.562 122.746 121.223 -0.065 0.000 2.012 228 L HA -0.173 4.168 4.340 0.002 0.000 0.210 228 L C 1.834 178.661 176.870 -0.071 0.000 1.073 228 L CA 1.945 56.740 54.840 -0.076 0.000 0.748 228 L CB -0.325 41.682 42.059 -0.086 0.000 0.891 228 L HN 0.094 nan 8.230 nan 0.000 0.431 229 K N -0.864 119.496 120.400 -0.065 0.000 2.057 229 K HA -0.219 4.102 4.320 0.002 0.000 0.207 229 K C 2.302 178.873 176.600 -0.048 0.000 1.049 229 K CA 1.716 57.967 56.287 -0.059 0.000 0.931 229 K CB -0.312 32.154 32.500 -0.057 0.000 0.714 229 K HN 0.314 nan 8.250 nan 0.000 0.440 230 R N 1.270 121.744 120.500 -0.043 0.000 2.081 230 R HA -0.118 4.223 4.340 0.002 0.000 0.235 230 R C 2.128 178.409 176.300 -0.032 0.000 1.131 230 R CA 1.235 57.315 56.100 -0.033 0.000 0.960 230 R CB -0.227 30.055 30.300 -0.030 0.000 0.856 230 R HN 0.140 nan 8.270 nan 0.000 0.436 231 L N 0.194 121.391 121.223 -0.043 0.000 2.093 231 L HA -0.132 4.209 4.340 0.002 0.000 0.208 231 L C 2.451 179.288 176.870 -0.056 0.000 1.085 231 L CA 0.766 55.577 54.840 -0.048 0.000 0.755 231 L CB -0.286 41.734 42.059 -0.064 0.000 0.904 231 L HN 0.077 nan 8.230 nan 0.000 0.435 232 V N 0.208 120.086 119.914 -0.061 0.000 2.307 232 V HA -0.289 3.832 4.120 0.002 0.000 0.245 232 V C 2.205 178.286 176.094 -0.022 0.000 1.045 232 V CA 2.212 64.478 62.300 -0.058 0.000 1.024 232 V CB -0.716 31.072 31.823 -0.059 0.000 0.651 232 V HN 0.525 nan 8.190 nan 0.000 0.449 233 N N 0.195 118.883 118.700 -0.020 0.000 2.223 233 N HA -0.237 4.504 4.740 0.002 0.000 0.185 233 N C 1.883 177.407 175.510 0.024 0.000 1.016 233 N CA 1.636 54.684 53.050 -0.003 0.000 0.863 233 N CB -0.167 38.312 38.487 -0.013 0.000 0.983 233 N HN 0.623 nan 8.380 nan 0.000 0.429 234 E N -1.304 118.909 120.200 0.020 0.000 2.077 234 E HA -0.120 4.231 4.350 0.002 0.000 0.193 234 E C 1.321 177.982 176.600 0.102 0.000 0.989 234 E CA 1.404 57.831 56.400 0.044 0.000 0.800 234 E CB -0.264 29.453 29.700 0.029 0.000 0.746 234 E HN 0.487 nan 8.360 nan 0.000 0.452 235 G N -0.182 108.684 108.800 0.110 0.000 3.079 235 G HA2 0.008 3.970 3.960 0.002 0.000 0.233 235 G HA3 0.008 3.970 3.960 0.002 0.000 0.233 235 G C 1.143 176.251 174.900 0.346 0.000 1.062 235 G CA 0.016 45.258 45.100 0.236 0.000 0.809 235 G HN 0.248 nan 8.290 nan 0.000 0.535 236 I N 1.872 122.568 120.570 0.210 0.000 2.233 236 I HA 0.138 4.309 4.170 0.002 0.000 0.243 236 I C 2.548 178.807 176.117 0.237 0.000 1.093 236 I CA 1.861 63.301 61.300 0.234 0.000 1.380 236 I CB -0.438 37.625 38.000 0.105 0.000 1.067 236 I HN 0.034 nan 8.210 nan 0.000 0.413 237 G N -0.722 108.199 108.800 0.202 0.000 2.402 237 G HA2 -0.324 3.637 3.960 0.002 0.000 0.216 237 G HA3 -0.324 3.637 3.960 0.002 0.000 0.216 237 G C 1.718 176.887 174.900 0.449 0.000 1.162 237 G CA 0.905 46.168 45.100 0.271 0.000 0.777 237 G HN 0.432 nan 8.290 nan 0.000 0.539 238 Y N 2.275 122.703 120.300 0.213 0.000 2.145 238 Y HA -0.055 4.496 4.550 0.003 0.000 0.286 238 Y C 2.760 178.734 175.900 0.123 0.000 1.145 238 Y CA 1.069 59.270 58.100 0.167 0.000 1.148 238 Y CB -0.836 37.703 38.460 0.131 0.000 0.981 238 Y HN 0.126 nan 8.280 nan 0.000 0.507 239 G N 0.029 108.897 108.800 0.113 0.000 2.440 239 G HA2 -0.243 3.718 3.960 0.002 0.000 0.218 239 G HA3 -0.243 3.718 3.960 0.002 0.000 0.218 239 G C 1.800 176.689 174.900 -0.018 0.000 1.154 239 G CA 1.156 46.101 45.100 -0.259 0.000 0.767 239 G HN 0.450 nan 8.290 nan 0.000 0.552 240 L N 0.490 121.859 121.223 0.243 0.000 2.156 240 L HA 0.079 4.420 4.340 0.002 0.000 0.208 240 L C 3.320 180.552 176.870 0.605 0.000 1.095 240 L CA 0.764 55.897 54.840 0.487 0.000 0.770 240 L CB -0.236 42.144 42.059 0.535 0.000 0.914 240 L HN 0.299 nan 8.230 nan 0.000 0.439 241 A N 0.187 123.286 122.820 0.466 0.000 1.872 241 A HA -0.118 4.204 4.320 0.002 0.000 0.214 241 A C 2.229 179.874 177.584 0.103 0.000 1.187 241 A CA 1.164 53.361 52.037 0.267 0.000 0.614 241 A CB -0.626 18.512 19.000 0.230 0.000 0.826 241 A HN 0.312 nan 8.150 nan 0.000 0.442 242 L N -0.686 120.560 121.223 0.038 0.000 2.042 242 L HA -0.231 4.111 4.340 0.002 0.000 0.210 242 L C 2.658 179.443 176.870 -0.142 0.000 1.076 242 L CA 1.914 56.697 54.840 -0.094 0.000 0.749 242 L CB -0.520 41.398 42.059 -0.236 0.000 0.893 242 L HN 0.600 nan 8.230 nan 0.000 0.432 243 E N 0.239 120.371 120.200 -0.114 0.000 2.085 243 E HA -0.207 4.144 4.350 0.002 0.000 0.194 243 E C 2.186 178.456 176.600 -0.550 0.000 0.994 243 E CA 1.247 57.526 56.400 -0.202 0.000 0.801 243 E CB -0.196 29.520 29.700 0.028 0.000 0.743 243 E HN 0.465 nan 8.360 nan 0.000 0.453 244 G N 1.224 109.622 108.800 -0.670 0.000 2.440 244 G HA2 -0.262 3.700 3.960 0.002 0.000 0.218 244 G HA3 -0.262 3.700 3.960 0.002 0.000 0.218 244 G C 1.584 176.118 174.900 -0.610 0.000 1.154 244 G CA 1.073 45.396 45.100 -1.294 0.000 0.767 244 G HN 0.273 nan 8.290 nan 0.000 0.552 245 I N 1.552 121.933 120.570 -0.314 0.000 2.226 245 I HA -0.187 3.985 4.170 0.002 0.000 0.245 245 I C 3.217 179.214 176.117 -0.200 0.000 1.100 245 I CA 1.747 62.932 61.300 -0.191 0.000 1.374 245 I CB -0.580 37.357 38.000 -0.106 0.000 1.057 245 I HN 0.335 nan 8.210 nan 0.000 0.413 246 T N -0.766 113.653 114.554 -0.223 0.000 2.833 246 T HA -0.087 4.264 4.350 0.002 0.000 0.269 246 T C 1.970 176.545 174.700 -0.208 0.000 1.054 246 T CA 0.968 62.959 62.100 -0.182 0.000 1.135 246 T CB -0.434 68.342 68.868 -0.153 0.000 0.869 246 T HN 0.345 nan 8.240 nan 0.000 0.466 247 A N 1.654 124.272 122.820 -0.337 0.000 1.898 247 A HA -0.016 4.306 4.320 0.002 0.000 0.216 247 A C 2.649 180.121 177.584 -0.186 0.000 1.181 247 A CA 2.036 53.892 52.037 -0.301 0.000 0.620 247 A CB -1.527 17.162 19.000 -0.519 0.000 0.819 247 A HN 0.518 nan 8.150 nan 0.000 0.442 248 T N -0.202 114.237 114.554 -0.193 0.000 2.720 248 T HA -0.182 4.170 4.350 0.002 0.000 0.268 248 T C 1.611 176.264 174.700 -0.079 0.000 1.037 248 T CA 1.914 63.952 62.100 -0.104 0.000 1.144 248 T CB -0.441 68.372 68.868 -0.092 0.000 0.864 248 T HN 0.638 nan 8.240 nan 0.000 0.444 249 D N 0.481 120.827 120.400 -0.091 0.000 2.310 249 D HA 0.002 4.643 4.640 0.002 0.000 0.212 249 D C 1.813 178.080 176.300 -0.054 0.000 0.965 249 D CA 0.394 54.355 54.000 -0.065 0.000 0.879 249 D CB -0.313 40.447 40.800 -0.066 0.000 0.921 249 D HN 0.341 nan 8.370 nan 0.000 0.510 250 L N -0.234 120.952 121.223 -0.061 0.000 2.265 250 L HA -0.072 4.269 4.340 0.002 0.000 0.215 250 L C 2.386 179.236 176.870 -0.034 0.000 1.117 250 L CA 0.699 55.511 54.840 -0.046 0.000 0.782 250 L CB -0.259 41.772 42.059 -0.047 0.000 0.914 250 L HN 0.043 nan 8.230 nan 0.000 0.441 251 R N -0.126 120.355 120.500 -0.032 0.000 2.148 251 R HA -0.052 4.290 4.340 0.002 0.000 0.223 251 R C 1.381 177.668 176.300 -0.021 0.000 1.088 251 R CA 0.709 56.796 56.100 -0.022 0.000 0.985 251 R CB -0.229 30.060 30.300 -0.018 0.000 0.880 251 R HN 0.417 nan 8.270 nan 0.000 0.451 252 N N 0.156 118.841 118.700 -0.025 0.000 2.461 252 N HA -0.006 4.735 4.740 0.002 0.000 0.188 252 N C 0.668 176.165 175.510 -0.021 0.000 1.134 252 N CA 1.160 54.197 53.050 -0.022 0.000 0.878 252 N CB 0.808 39.281 38.487 -0.023 0.000 0.972 252 N HN 0.386 nan 8.380 nan 0.000 0.456 253 T N 0.000 114.540 114.554 -0.023 0.000 3.816 253 T HA 0.000 4.351 4.350 0.002 0.000 0.228 253 T CA 0.000 nan 62.100 nan 0.000 1.349 253 T CB 0.000 nan 68.868 nan 0.000 0.612 253 T HN 0.000 nan 8.240 nan 0.000 0.658