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 2bwj_1_C DATA FIRST_RESID 5 DATA SEQUENCE MEDLRKCKII FIIGGPGSGK GTQCEKLVEK YGFTHLSTGE LLREELASES DATA SEQUENCE ERSKLIRDIM ERGDLVPSGI VLELLKEAMV ASLGDTRGFL IDGYPREVKQ DATA SEQUENCE GEEFGRRIGD PQLVICMDCS ADTMTNRLLQ MSRSSLPVDD TTKTIAKRLE DATA SEQUENCE AYYRASIPVI AYYETKTQLH KINAEGTPED VFLQLCTAID SIF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.293 176.300 -0.011 0.000 1.140 5 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 5 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 6 E N 1.387 121.587 120.200 0.001 0.000 2.106 6 E HA -0.144 4.206 4.350 0.000 0.000 0.192 6 E C 1.499 178.112 176.600 0.022 0.000 0.984 6 E CA 1.975 58.382 56.400 0.010 0.000 0.806 6 E CB -1.024 28.683 29.700 0.011 0.000 0.750 6 E HN 0.847 nan 8.360 nan 0.000 0.458 7 D N 0.500 120.916 120.400 0.027 0.000 2.104 7 D HA -0.118 4.522 4.640 0.000 0.000 0.194 7 D C 2.104 178.440 176.300 0.060 0.000 0.994 7 D CA 1.154 55.181 54.000 0.044 0.000 0.830 7 D CB -0.374 40.454 40.800 0.046 0.000 0.959 7 D HN 0.407 nan 8.370 nan 0.000 0.452 8 L N 0.306 121.555 121.223 0.042 0.000 2.191 8 L HA -0.154 4.186 4.340 0.000 0.000 0.212 8 L C 2.740 179.635 176.870 0.042 0.000 1.103 8 L CA 0.704 55.568 54.840 0.040 0.000 0.769 8 L CB -0.132 41.904 42.059 -0.039 0.000 0.908 8 L HN -0.081 nan 8.230 nan 0.000 0.438 9 R N 0.361 120.877 120.500 0.028 0.000 2.161 9 R HA 0.017 4.357 4.340 0.000 0.000 0.213 9 R C 1.815 178.147 176.300 0.053 0.000 1.055 9 R CA 1.160 57.279 56.100 0.031 0.000 0.996 9 R CB -0.495 29.814 30.300 0.016 0.000 0.901 9 R HN 0.443 nan 8.270 nan 0.000 0.456 10 K N -0.685 119.750 120.400 0.059 0.000 2.994 10 K HA 0.382 4.702 4.320 0.000 0.000 0.231 10 K C -0.299 176.358 176.600 0.094 0.000 1.174 10 K CA 0.260 56.587 56.287 0.066 0.000 1.221 10 K CB -1.006 31.525 32.500 0.051 0.000 1.166 10 K HN 0.389 nan 8.250 nan 0.000 0.453 11 C N 0.655 120.028 119.300 0.122 0.000 2.634 11 C HA 0.799 5.259 4.460 0.000 0.000 0.313 11 C C 0.213 175.315 174.990 0.188 0.000 1.198 11 C CA -0.545 58.569 59.018 0.161 0.000 1.605 11 C CB 1.381 29.252 27.740 0.218 0.000 2.196 11 C HN 0.746 nan 8.230 nan 0.000 0.486 12 K N 4.303 124.803 120.400 0.166 0.000 2.336 12 K HA 0.564 4.884 4.320 0.000 0.000 0.290 12 K C -0.777 175.853 176.600 0.050 0.000 1.067 12 K CA 0.429 56.801 56.287 0.141 0.000 0.962 12 K CB -0.238 32.208 32.500 -0.090 0.000 1.008 12 K HN 0.675 nan 8.250 nan 0.000 0.467 13 I N 2.991 123.616 120.570 0.092 0.000 2.406 13 I HA 0.474 4.644 4.170 0.000 0.000 0.290 13 I C -0.367 175.680 176.117 -0.117 0.000 0.999 13 I CA -0.898 60.435 61.300 0.054 0.000 1.124 13 I CB 1.725 39.799 38.000 0.123 0.000 1.289 13 I HN 0.543 nan 8.210 nan 0.000 0.441 14 I N 5.875 126.352 120.570 -0.154 0.000 2.466 14 I HA 0.397 4.567 4.170 0.000 0.000 0.289 14 I C -1.006 175.153 176.117 0.070 0.000 1.026 14 I CA -0.610 60.583 61.300 -0.178 0.000 1.078 14 I CB 1.737 39.523 38.000 -0.355 0.000 1.249 14 I HN 0.259 nan 8.210 nan 0.000 0.429 15 F N 6.222 126.090 119.950 -0.136 0.000 2.420 15 F HA 0.535 5.062 4.527 0.000 0.000 0.342 15 F C 0.094 175.855 175.800 -0.065 0.000 1.113 15 F CA -1.396 56.536 58.000 -0.113 0.000 1.059 15 F CB 1.468 40.351 39.000 -0.195 0.000 1.128 15 F HN 0.245 nan 8.300 nan 0.000 0.475 16 I N 5.046 125.717 120.570 0.169 0.000 2.418 16 I HA 0.491 4.661 4.170 0.000 0.000 0.287 16 I C -1.475 174.713 176.117 0.118 0.000 1.008 16 I CA -0.438 60.932 61.300 0.116 0.000 1.104 16 I CB 0.798 38.849 38.000 0.084 0.000 1.264 16 I HN 0.242 nan 8.210 nan 0.000 0.438 17 I N 6.642 127.291 120.570 0.131 0.000 2.569 17 I HA 0.806 4.976 4.170 0.000 0.000 0.296 17 I C 0.259 176.482 176.117 0.177 0.000 1.028 17 I CA -0.500 60.899 61.300 0.166 0.000 1.082 17 I CB 1.256 39.368 38.000 0.188 0.000 1.264 17 I HN 0.737 nan 8.210 nan 0.000 0.429 18 G N 2.841 111.746 108.800 0.175 0.000 2.556 18 G HA2 0.530 4.490 3.960 0.000 0.000 0.294 18 G HA3 0.530 4.490 3.960 0.000 0.000 0.294 18 G C -0.756 173.887 174.900 -0.428 0.000 1.516 18 G CA -0.492 44.612 45.100 0.007 0.000 0.824 18 G HN 0.830 nan 8.290 nan 0.000 0.535 19 G N 0.229 108.421 108.800 -1.015 0.000 2.599 19 G HA2 0.665 4.625 3.960 0.000 0.000 0.264 19 G HA3 0.665 4.625 3.960 0.000 0.000 0.264 19 G C -2.247 172.299 174.900 -0.590 0.000 1.200 19 G CA -1.153 43.030 45.100 -1.529 0.000 0.896 19 G HN 0.515 nan 8.290 nan 0.000 0.536 20 P HA 0.150 nan 4.420 nan 0.000 0.267 20 P C 0.834 178.034 177.300 -0.167 0.000 1.205 20 P CA 1.243 64.216 63.100 -0.211 0.000 0.765 20 P CB 0.934 32.545 31.700 -0.149 0.000 0.828 21 G N 2.945 111.680 108.800 -0.110 0.000 2.176 21 G HA2 -0.314 3.646 3.960 0.000 0.000 0.253 21 G HA3 -0.314 3.646 3.960 0.000 0.000 0.253 21 G C 1.041 175.900 174.900 -0.069 0.000 0.979 21 G CA 0.498 45.553 45.100 -0.075 0.000 0.641 21 G HN 0.614 nan 8.290 nan 0.000 0.530 22 S N -0.503 115.140 115.700 -0.095 0.000 2.489 22 S HA 0.382 4.852 4.470 0.000 0.000 0.228 22 S C 2.223 176.808 174.600 -0.025 0.000 0.995 22 S CA 1.451 59.612 58.200 -0.064 0.000 0.934 22 S CB 0.112 63.256 63.200 -0.094 0.000 0.771 22 S HN 2.382 nan 8.310 nan 0.000 0.522 23 G N 1.531 110.316 108.800 -0.025 0.000 2.131 23 G HA2 -0.283 3.677 3.960 0.000 0.000 0.223 23 G HA3 -0.283 3.677 3.960 0.000 0.000 0.223 23 G C 0.569 175.473 174.900 0.006 0.000 0.990 23 G CA 0.420 45.516 45.100 -0.005 0.000 0.671 23 G HN 0.580 nan 8.290 nan 0.000 0.521 24 K N 0.302 120.702 120.400 0.001 0.000 2.057 24 K HA 0.068 4.388 4.320 0.000 0.000 0.206 24 K C 2.703 179.319 176.600 0.027 0.000 1.050 24 K CA 1.995 58.294 56.287 0.021 0.000 0.935 24 K CB -0.714 31.797 32.500 0.018 0.000 0.715 24 K HN 0.448 nan 8.250 nan 0.000 0.439 25 G N 0.148 108.964 108.800 0.026 0.000 2.491 25 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 25 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 25 G C 1.428 176.338 174.900 0.017 0.000 1.180 25 G CA 1.535 46.660 45.100 0.042 0.000 0.774 25 G HN 0.365 nan 8.290 nan 0.000 0.562 26 T N 0.733 115.286 114.554 -0.001 0.000 2.788 26 T HA -0.091 4.259 4.350 0.000 0.000 0.268 26 T C 2.464 177.140 174.700 -0.041 0.000 1.044 26 T CA 1.368 63.453 62.100 -0.025 0.000 1.139 26 T CB -0.127 68.723 68.868 -0.030 0.000 0.867 26 T HN 0.164 nan 8.240 nan 0.000 0.454 27 Q N 0.199 119.997 119.800 -0.003 0.000 2.172 27 Q HA 0.011 4.351 4.340 0.000 0.000 0.200 27 Q C 2.683 178.708 176.000 0.043 0.000 0.964 27 Q CA 0.746 56.575 55.803 0.044 0.000 0.855 27 Q CB -0.828 27.973 28.738 0.106 0.000 0.918 27 Q HN 0.546 nan 8.270 nan 0.000 0.444 28 C N 0.956 120.236 119.300 -0.033 0.000 2.440 28 C HA -0.088 4.372 4.460 0.000 0.000 0.278 28 C C 2.458 177.355 174.990 -0.155 0.000 1.295 28 C CA 0.488 59.403 59.018 -0.171 0.000 1.738 28 C CB -0.598 26.889 27.740 -0.423 0.000 1.987 28 C HN 0.549 nan 8.230 nan 0.000 0.492 29 E N 0.771 120.918 120.200 -0.088 0.000 2.072 29 E HA -0.169 4.181 4.350 0.000 0.000 0.191 29 E C 2.180 178.737 176.600 -0.072 0.000 0.985 29 E CA 0.960 57.327 56.400 -0.056 0.000 0.801 29 E CB -0.106 29.571 29.700 -0.039 0.000 0.750 29 E HN 0.614 nan 8.360 nan 0.000 0.452 30 K N 0.698 121.019 120.400 -0.132 0.000 2.026 30 K HA -0.126 4.194 4.320 0.000 0.000 0.208 30 K C 2.218 178.845 176.600 0.045 0.000 1.048 30 K CA 1.011 57.128 56.287 -0.284 0.000 0.929 30 K CB -0.173 31.850 32.500 -0.795 0.000 0.713 30 K HN 0.105 nan 8.250 nan 0.000 0.439 31 L N 0.680 122.072 121.223 0.281 0.000 2.131 31 L HA -0.171 4.169 4.340 0.000 0.000 0.210 31 L C 2.322 179.347 176.870 0.259 0.000 1.092 31 L CA 0.696 55.808 54.840 0.453 0.000 0.759 31 L CB -0.346 41.961 42.059 0.413 0.000 0.903 31 L HN 0.001 nan 8.230 nan 0.000 0.435 32 V N -0.660 119.324 119.914 0.118 0.000 2.323 32 V HA -0.267 3.853 4.120 0.000 0.000 0.244 32 V C 2.652 178.735 176.094 -0.019 0.000 1.041 32 V CA 1.867 64.197 62.300 0.050 0.000 1.025 32 V CB -0.179 31.673 31.823 0.048 0.000 0.656 32 V HN 0.452 nan 8.190 nan 0.000 0.451 33 E N -0.116 120.068 120.200 -0.025 0.000 2.058 33 E HA -0.282 4.068 4.350 0.000 0.000 0.194 33 E C 2.539 179.083 176.600 -0.095 0.000 0.997 33 E CA 2.083 58.447 56.400 -0.061 0.000 0.801 33 E CB -0.276 29.376 29.700 -0.080 0.000 0.746 33 E HN 0.596 nan 8.360 nan 0.000 0.450 34 K N -1.552 118.795 120.400 -0.087 0.000 2.005 34 K HA -0.005 4.315 4.320 0.000 0.000 0.206 34 K C 2.173 178.492 176.600 -0.468 0.000 1.044 34 K CA 1.613 57.749 56.287 -0.252 0.000 0.942 34 K CB -0.785 31.576 32.500 -0.231 0.000 0.727 34 K HN 0.728 nan 8.250 nan 0.000 0.439 35 Y N -0.659 119.430 120.300 -0.350 0.000 2.500 35 Y HA 0.280 4.830 4.550 -0.000 0.000 0.270 35 Y C 1.655 177.127 175.900 -0.713 0.000 1.134 35 Y CA 0.276 57.948 58.100 -0.713 0.000 1.293 35 Y CB 0.360 37.904 38.460 -1.527 0.000 1.063 35 Y HN 0.474 nan 8.280 nan 0.000 0.534 36 G N 0.509 109.113 108.800 -0.327 0.000 2.221 36 G HA2 -0.315 3.645 3.960 0.000 0.000 0.265 36 G HA3 -0.315 3.645 3.960 0.000 0.000 0.265 36 G C -0.183 174.625 174.900 -0.154 0.000 1.041 36 G CA -0.234 44.747 45.100 -0.198 0.000 0.807 36 G HN 0.139 nan 8.290 nan 0.000 0.502 37 F N 0.623 120.573 119.950 -0.000 0.000 2.496 37 F HA 0.393 4.920 4.527 -0.000 0.000 0.344 37 F C 1.537 177.316 175.800 -0.034 0.000 1.155 37 F CA 0.014 57.973 58.000 -0.067 0.000 1.302 37 F CB 0.423 39.386 39.000 -0.062 0.000 1.159 37 F HN -0.035 nan 8.300 nan 0.000 0.595 38 T N 2.120 116.750 114.554 0.127 0.000 2.727 38 T HA 0.030 4.380 4.350 0.000 0.000 0.295 38 T C -0.212 174.663 174.700 0.292 0.000 0.915 38 T CA -0.173 62.013 62.100 0.142 0.000 1.066 38 T CB -0.595 68.305 68.868 0.052 0.000 0.891 38 T HN 0.476 nan 8.240 nan 0.000 0.516 39 H N 5.050 124.210 119.070 0.150 0.000 2.652 39 H HA 0.464 5.020 4.556 0.000 0.000 0.298 39 H C -0.768 174.628 175.328 0.113 0.000 1.076 39 H CA -0.744 55.383 56.048 0.133 0.000 1.360 39 H CB 0.362 30.189 29.762 0.108 0.000 1.421 39 H HN 0.433 nan 8.280 nan 0.000 0.464 40 L N 4.220 125.488 121.223 0.074 0.000 2.354 40 L HA 0.398 4.738 4.340 0.000 0.000 0.269 40 L C -0.454 176.340 176.870 -0.126 0.000 1.005 40 L CA -0.793 54.014 54.840 -0.055 0.000 0.819 40 L CB 2.138 44.209 42.059 0.021 0.000 1.311 40 L HN 0.623 nan 8.230 nan 0.000 0.423 41 S N -0.929 114.680 115.700 -0.151 0.000 2.556 41 S HA 0.339 4.809 4.470 0.000 0.000 0.271 41 S C 0.268 174.830 174.600 -0.062 0.000 1.135 41 S CA -0.576 57.567 58.200 -0.096 0.000 0.858 41 S CB 1.812 64.950 63.200 -0.103 0.000 1.114 41 S HN 0.551 nan 8.310 nan 0.000 0.468 42 T N 2.120 116.666 114.554 -0.014 0.000 2.665 42 T HA -0.042 4.308 4.350 0.000 0.000 0.268 42 T C 2.026 176.724 174.700 -0.002 0.000 1.035 42 T CA 2.289 64.397 62.100 0.013 0.000 1.151 42 T CB -1.076 67.837 68.868 0.075 0.000 0.862 42 T HN 0.933 nan 8.240 nan 0.000 0.438 43 G N 0.751 109.547 108.800 -0.006 0.000 2.418 43 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 43 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 43 G C 1.513 176.401 174.900 -0.020 0.000 1.158 43 G CA 1.159 46.253 45.100 -0.009 0.000 0.771 43 G HN 0.473 nan 8.290 nan 0.000 0.545 44 E N 0.242 120.419 120.200 -0.038 0.000 2.107 44 E HA 0.051 4.401 4.350 0.000 0.000 0.191 44 E C 2.537 179.118 176.600 -0.032 0.000 0.982 44 E CA 0.435 56.809 56.400 -0.043 0.000 0.809 44 E CB -0.342 29.313 29.700 -0.076 0.000 0.756 44 E HN 0.441 nan 8.360 nan 0.000 0.459 45 L N -0.110 121.093 121.223 -0.033 0.000 2.046 45 L HA -0.157 4.183 4.340 0.000 0.000 0.208 45 L C 2.432 179.294 176.870 -0.013 0.000 1.077 45 L CA 0.902 55.727 54.840 -0.024 0.000 0.747 45 L CB -0.412 41.629 42.059 -0.030 0.000 0.896 45 L HN 0.213 nan 8.230 nan 0.000 0.432 46 L N -0.731 120.487 121.223 -0.009 0.000 2.017 46 L HA -0.219 4.121 4.340 0.000 0.000 0.208 46 L C 2.887 179.755 176.870 -0.004 0.000 1.073 46 L CA 1.169 56.008 54.840 -0.003 0.000 0.745 46 L CB -0.578 41.481 42.059 0.001 0.000 0.894 46 L HN 0.267 nan 8.230 nan 0.000 0.432 47 R N 0.420 120.916 120.500 -0.007 0.000 2.083 47 R HA -0.245 4.095 4.340 0.000 0.000 0.237 47 R C 2.196 178.493 176.300 -0.005 0.000 1.137 47 R CA 2.098 58.195 56.100 -0.006 0.000 0.951 47 R CB -0.232 30.062 30.300 -0.009 0.000 0.851 47 R HN 0.417 nan 8.270 nan 0.000 0.434 48 E N -0.009 120.187 120.200 -0.007 0.000 2.051 48 E HA -0.244 4.106 4.350 0.000 0.000 0.192 48 E C 1.796 178.394 176.600 -0.003 0.000 0.991 48 E CA 1.567 57.965 56.400 -0.005 0.000 0.799 48 E CB -0.003 29.694 29.700 -0.006 0.000 0.748 48 E HN 0.252 nan 8.360 nan 0.000 0.449 49 E N 0.778 120.976 120.200 -0.003 0.000 2.077 49 E HA -0.154 4.196 4.350 0.000 0.000 0.193 49 E C 2.107 178.706 176.600 -0.001 0.000 0.989 49 E CA 1.080 57.479 56.400 -0.002 0.000 0.800 49 E CB -0.358 29.341 29.700 -0.002 0.000 0.746 49 E HN 0.322 nan 8.360 nan 0.000 0.452 50 L N -0.250 120.973 121.223 -0.001 0.000 2.191 50 L HA -0.113 4.227 4.340 0.000 0.000 0.212 50 L C 2.204 179.074 176.870 -0.000 0.000 1.103 50 L CA 1.048 55.888 54.840 -0.000 0.000 0.769 50 L CB -0.385 41.673 42.059 -0.001 0.000 0.908 50 L HN 0.219 nan 8.230 nan 0.000 0.438 51 A N -0.769 122.051 122.820 -0.001 0.000 2.218 51 A HA -0.054 4.266 4.320 0.000 0.000 0.209 51 A C 2.350 179.934 177.584 0.001 0.000 1.168 51 A CA 0.903 52.940 52.037 -0.000 0.000 0.804 51 A CB -0.272 18.728 19.000 -0.000 0.000 0.834 51 A HN 0.462 nan 8.150 nan 0.000 0.482 52 S N -0.426 115.275 115.700 0.001 0.000 2.481 52 S HA -0.074 4.396 4.470 0.000 0.000 0.231 52 S C 0.697 175.298 174.600 0.001 0.000 0.996 52 S CA 0.964 59.165 58.200 0.001 0.000 0.942 52 S CB -0.394 62.806 63.200 0.001 0.000 0.768 52 S HN 0.624 nan 8.310 nan 0.000 0.520 53 E N 0.714 120.914 120.200 0.001 0.000 3.496 53 E HA -0.195 4.155 4.350 0.000 0.000 0.300 53 E C 0.183 176.783 176.600 0.001 0.000 0.877 53 E CA 0.580 56.980 56.400 0.001 0.000 1.050 53 E CB -2.453 27.247 29.700 0.001 0.000 1.532 53 E HN 0.850 nan 8.360 nan 0.000 0.447 54 S N -0.014 115.687 115.700 0.001 0.000 2.584 54 S HA 0.163 4.633 4.470 0.000 0.000 0.270 54 S C 1.071 175.672 174.600 0.001 0.000 1.346 54 S CA -0.016 58.184 58.200 0.001 0.000 1.018 54 S CB 1.806 65.006 63.200 0.001 0.000 0.899 54 S HN 0.168 nan 8.310 nan 0.000 0.542 55 E N 0.969 121.170 120.200 0.001 0.000 2.077 55 E HA -0.122 4.228 4.350 0.000 0.000 0.193 55 E C 2.193 178.793 176.600 0.001 0.000 0.989 55 E CA 1.389 57.789 56.400 0.001 0.000 0.800 55 E CB -0.237 29.463 29.700 0.000 0.000 0.746 55 E HN 0.757 nan 8.360 nan 0.000 0.452 56 R N 0.017 120.517 120.500 0.001 0.000 2.091 56 R HA -0.166 4.174 4.340 0.000 0.000 0.238 56 R C 2.320 178.621 176.300 0.001 0.000 1.136 56 R CA 1.805 57.906 56.100 0.001 0.000 0.959 56 R CB -0.418 29.883 30.300 0.001 0.000 0.856 56 R HN 0.299 nan 8.270 nan 0.000 0.437 57 S N 0.212 115.912 115.700 0.001 0.000 2.399 57 S HA -0.142 4.328 4.470 0.000 0.000 0.231 57 S C 1.666 176.267 174.600 0.001 0.000 1.022 57 S CA 1.246 59.447 58.200 0.001 0.000 0.983 57 S CB -0.114 63.086 63.200 0.001 0.000 0.803 57 S HN 0.408 nan 8.310 nan 0.000 0.480 58 K N 0.317 120.717 120.400 0.001 0.000 2.155 58 K HA 0.129 4.449 4.320 0.000 0.000 0.203 58 K C 2.065 178.665 176.600 0.001 0.000 1.052 58 K CA 0.906 57.193 56.287 0.001 0.000 0.948 58 K CB -0.391 32.109 32.500 0.001 0.000 0.728 58 K HN 0.298 nan 8.250 nan 0.000 0.448 59 L N 1.841 123.065 121.223 0.001 0.000 1.989 59 L HA -0.150 4.190 4.340 0.000 0.000 0.211 59 L C 1.900 178.771 176.870 0.002 0.000 1.071 59 L CA 1.633 56.474 54.840 0.001 0.000 0.749 59 L CB -0.337 41.723 42.059 0.002 0.000 0.890 59 L HN 0.111 nan 8.230 nan 0.000 0.431 60 I N -0.745 119.826 120.570 0.002 0.000 2.286 60 I HA -0.303 3.867 4.170 0.000 0.000 0.248 60 I C 2.741 178.859 176.117 0.002 0.000 1.115 60 I CA 1.441 62.742 61.300 0.003 0.000 1.392 60 I CB -0.395 37.607 38.000 0.003 0.000 1.065 60 I HN 0.328 nan 8.210 nan 0.000 0.418 61 R N 1.040 121.541 120.500 0.001 0.000 2.073 61 R HA -0.201 4.139 4.340 0.000 0.000 0.234 61 R C 1.900 178.200 176.300 0.001 0.000 1.134 61 R CA 1.997 58.098 56.100 0.001 0.000 0.952 61 R CB -0.210 30.090 30.300 0.001 0.000 0.850 61 R HN 0.265 nan 8.270 nan 0.000 0.433 62 D N 0.647 121.048 120.400 0.001 0.000 2.160 62 D HA -0.234 4.406 4.640 0.000 0.000 0.189 62 D C 1.906 178.206 176.300 0.001 0.000 1.003 62 D CA 1.844 55.845 54.000 0.001 0.000 0.846 62 D CB -0.318 40.483 40.800 0.001 0.000 0.949 62 D HN 0.329 nan 8.370 nan 0.000 0.446 63 I N 0.160 120.730 120.570 0.001 0.000 2.179 63 I HA -0.252 3.918 4.170 0.000 0.000 0.242 63 I C 2.572 178.690 176.117 0.001 0.000 1.088 63 I CA 0.937 62.238 61.300 0.001 0.000 1.357 63 I CB -0.167 37.834 38.000 0.002 0.000 1.051 63 I HN -0.024 nan 8.210 nan 0.000 0.409 64 M N -0.314 119.287 119.600 0.001 0.000 2.229 64 M HA -0.195 4.285 4.480 0.000 0.000 0.264 64 M C 1.997 178.297 176.300 0.001 0.000 1.063 64 M CA 1.587 56.888 55.300 0.001 0.000 1.114 64 M CB -0.367 32.234 32.600 0.002 0.000 1.387 64 M HN 0.185 nan 8.290 nan 0.000 0.420 65 E N 0.046 120.247 120.200 0.000 0.000 2.338 65 E HA -0.146 4.204 4.350 0.000 0.000 0.197 65 E C 1.726 178.326 176.600 0.000 0.000 1.007 65 E CA 0.691 57.091 56.400 0.000 0.000 0.849 65 E CB 0.072 29.772 29.700 0.000 0.000 0.774 65 E HN 0.477 nan 8.360 nan 0.000 0.506 66 R N -0.629 119.871 120.500 -0.000 0.000 2.297 66 R HA 0.091 4.431 4.340 0.000 0.000 0.197 66 R C 1.158 177.457 176.300 -0.000 0.000 0.943 66 R CA 0.527 56.627 56.100 -0.000 0.000 1.038 66 R CB 0.441 30.740 30.300 -0.001 0.000 0.957 66 R HN 0.130 nan 8.270 nan 0.000 0.484 67 G N 1.684 110.484 108.800 -0.000 0.000 2.246 67 G HA2 -0.253 3.707 3.960 0.000 0.000 0.273 67 G HA3 -0.253 3.707 3.960 0.000 0.000 0.273 67 G C -0.733 174.167 174.900 -0.001 0.000 1.055 67 G CA 0.286 45.386 45.100 -0.000 0.000 0.851 67 G HN 0.246 nan 8.290 nan 0.000 0.500 68 D N -1.069 119.330 120.400 -0.001 0.000 2.332 68 D HA 0.523 5.163 4.640 0.000 0.000 0.252 68 D C 0.752 177.051 176.300 -0.002 0.000 1.050 68 D CA -0.782 53.217 54.000 -0.002 0.000 0.970 68 D CB 1.125 41.924 40.800 -0.002 0.000 1.141 68 D HN 0.215 nan 8.370 nan 0.000 0.485 69 L N 1.365 122.586 121.223 -0.003 0.000 2.477 69 L HA 0.110 4.450 4.340 0.000 0.000 0.272 69 L C -0.765 176.105 176.870 -0.001 0.000 1.157 69 L CA -0.019 54.819 54.840 -0.004 0.000 0.889 69 L CB 0.366 42.421 42.059 -0.008 0.000 1.158 69 L HN 0.063 nan 8.230 nan 0.000 0.473 70 V N 8.385 128.301 119.914 0.002 0.000 2.439 70 V HA 0.206 4.326 4.120 0.000 0.000 0.271 70 V C -1.746 174.353 176.094 0.008 0.000 1.040 70 V CA -1.333 60.971 62.300 0.007 0.000 1.002 70 V CB 0.350 32.180 31.823 0.012 0.000 1.000 70 V HN 0.779 nan 8.190 nan 0.000 0.477 71 P HA -0.002 nan 4.420 nan 0.000 0.264 71 P C 1.001 178.312 177.300 0.019 0.000 1.183 71 P CA 0.334 63.439 63.100 0.009 0.000 0.763 71 P CB 0.553 32.257 31.700 0.008 0.000 0.807 72 S N 2.182 117.893 115.700 0.019 0.000 2.399 72 S HA -0.120 4.350 4.470 0.000 0.000 0.231 72 S C 2.168 176.804 174.600 0.059 0.000 1.022 72 S CA 1.241 59.464 58.200 0.039 0.000 0.983 72 S CB -1.493 61.719 63.200 0.020 0.000 0.803 72 S HN 0.530 nan 8.310 nan 0.000 0.480 73 G N 1.785 110.608 108.800 0.039 0.000 2.450 73 G HA2 -0.071 3.889 3.960 0.000 0.000 0.220 73 G HA3 -0.071 3.889 3.960 0.000 0.000 0.220 73 G C 1.394 176.313 174.900 0.033 0.000 1.130 73 G CA 0.982 46.104 45.100 0.036 0.000 0.760 73 G HN 0.587 nan 8.290 nan 0.000 0.557 74 I N 0.191 120.778 120.570 0.028 0.000 2.233 74 I HA -0.117 4.053 4.170 0.000 0.000 0.243 74 I C 2.743 178.879 176.117 0.031 0.000 1.093 74 I CA 0.380 61.693 61.300 0.023 0.000 1.380 74 I CB -0.264 37.746 38.000 0.017 0.000 1.067 74 I HN 0.010 nan 8.210 nan 0.000 0.413 75 V N 0.894 120.838 119.914 0.050 0.000 2.332 75 V HA -0.292 3.828 4.120 0.000 0.000 0.248 75 V C 2.441 178.579 176.094 0.074 0.000 1.055 75 V CA 1.672 64.014 62.300 0.069 0.000 1.038 75 V CB -0.557 31.335 31.823 0.115 0.000 0.651 75 V HN 0.342 nan 8.190 nan 0.000 0.450 76 L N 0.056 121.337 121.223 0.097 0.000 2.017 76 L HA -0.175 4.165 4.340 0.000 0.000 0.208 76 L C 2.422 179.301 176.870 0.016 0.000 1.073 76 L CA 1.969 56.862 54.840 0.088 0.000 0.745 76 L CB -0.717 41.404 42.059 0.103 0.000 0.894 76 L HN 0.353 nan 8.230 nan 0.000 0.432 77 E N -0.620 119.586 120.200 0.010 0.000 2.065 77 E HA -0.287 4.063 4.350 0.000 0.000 0.201 77 E C 2.215 178.804 176.600 -0.019 0.000 1.016 77 E CA 2.026 58.421 56.400 -0.009 0.000 0.818 77 E CB -0.348 29.350 29.700 -0.002 0.000 0.749 77 E HN 0.508 nan 8.360 nan 0.000 0.453 78 L N 0.240 121.456 121.223 -0.010 0.000 2.083 78 L HA -0.191 4.149 4.340 0.000 0.000 0.209 78 L C 2.574 179.420 176.870 -0.041 0.000 1.083 78 L CA 0.384 55.213 54.840 -0.019 0.000 0.752 78 L CB -0.330 41.722 42.059 -0.010 0.000 0.899 78 L HN 0.206 nan 8.230 nan 0.000 0.433 79 L N 0.376 121.568 121.223 -0.053 0.000 2.072 79 L HA -0.184 4.156 4.340 0.000 0.000 0.205 79 L C 2.551 179.346 176.870 -0.126 0.000 1.079 79 L CA 1.769 56.550 54.840 -0.098 0.000 0.752 79 L CB -0.644 41.348 42.059 -0.111 0.000 0.906 79 L HN 0.132 nan 8.230 nan 0.000 0.436 80 K N -0.446 119.887 120.400 -0.111 0.000 2.026 80 K HA -0.213 4.107 4.320 0.000 0.000 0.208 80 K C 1.919 178.459 176.600 -0.100 0.000 1.048 80 K CA 1.841 58.047 56.287 -0.135 0.000 0.929 80 K CB -0.120 32.313 32.500 -0.111 0.000 0.713 80 K HN 0.441 nan 8.250 nan 0.000 0.439 81 E N 0.031 120.193 120.200 -0.063 0.000 2.058 81 E HA -0.214 4.136 4.350 0.000 0.000 0.194 81 E C 2.011 178.595 176.600 -0.027 0.000 0.997 81 E CA 1.244 57.623 56.400 -0.036 0.000 0.801 81 E CB -0.193 29.494 29.700 -0.022 0.000 0.746 81 E HN 0.467 nan 8.360 nan 0.000 0.450 82 A N 0.882 123.681 122.820 -0.035 0.000 1.940 82 A HA -0.220 4.100 4.320 0.000 0.000 0.219 82 A C 2.147 179.738 177.584 0.011 0.000 1.176 82 A CA 1.572 53.606 52.037 -0.005 0.000 0.631 82 A CB -0.455 18.537 19.000 -0.014 0.000 0.814 82 A HN 0.160 nan 8.150 nan 0.000 0.446 83 M N -1.115 118.408 119.600 -0.129 0.000 2.156 83 M HA -0.098 4.382 4.480 0.000 0.000 0.264 83 M C 2.117 178.422 176.300 0.009 0.000 1.067 83 M CA 1.180 56.308 55.300 -0.287 0.000 1.131 83 M CB -0.338 31.869 32.600 -0.655 0.000 1.368 83 M HN 0.246 nan 8.290 nan 0.000 0.416 84 V N 0.445 120.349 119.914 -0.016 0.000 2.343 84 V HA -0.245 3.875 4.120 0.000 0.000 0.247 84 V C 2.517 178.654 176.094 0.070 0.000 1.051 84 V CA 2.055 64.374 62.300 0.031 0.000 1.036 84 V CB -1.037 30.786 31.823 0.000 0.000 0.654 84 V HN 0.530 nan 8.190 nan 0.000 0.451 85 A N 0.106 122.964 122.820 0.064 0.000 2.121 85 A HA -0.099 4.221 4.320 0.000 0.000 0.218 85 A C 2.227 179.871 177.584 0.099 0.000 1.154 85 A CA 1.740 53.818 52.037 0.068 0.000 0.679 85 A CB -0.333 18.697 19.000 0.050 0.000 0.795 85 A HN 0.693 nan 8.150 nan 0.000 0.458 86 S N -1.789 114.011 115.700 0.167 0.000 2.559 86 S HA 0.348 4.818 4.470 0.000 0.000 0.226 86 S C 0.150 174.855 174.600 0.175 0.000 1.000 86 S CA -0.460 57.843 58.200 0.172 0.000 0.948 86 S CB -0.338 62.990 63.200 0.214 0.000 0.870 86 S HN 0.195 nan 8.310 nan 0.000 0.497 87 L N 2.863 124.224 121.223 0.230 0.000 2.455 87 L HA 0.577 4.917 4.340 0.000 0.000 0.272 87 L C 1.156 178.082 176.870 0.093 0.000 1.174 87 L CA 1.966 56.918 54.840 0.187 0.000 0.869 87 L CB 0.137 42.306 42.059 0.184 0.000 1.130 87 L HN 0.511 nan 8.230 nan 0.000 0.474 88 G N 3.253 112.089 108.800 0.060 0.000 2.981 88 G HA2 -0.225 3.735 3.960 0.000 0.000 0.198 88 G HA3 -0.225 3.735 3.960 0.000 0.000 0.198 88 G C 0.326 175.236 174.900 0.016 0.000 1.806 88 G CA 0.177 45.299 45.100 0.036 0.000 1.374 88 G HN 0.739 nan 8.290 nan 0.000 0.555 89 D N 1.541 121.946 120.400 0.010 0.000 2.463 89 D HA 0.347 4.987 4.640 0.000 0.000 0.224 89 D C 0.626 176.905 176.300 -0.035 0.000 1.174 89 D CA 0.744 54.739 54.000 -0.008 0.000 0.829 89 D CB 0.241 41.041 40.800 0.000 0.000 0.993 89 D HN 0.430 nan 8.370 nan 0.000 0.497 90 T N -0.861 113.653 114.554 -0.067 0.000 2.882 90 T HA 0.489 4.839 4.350 0.000 0.000 0.287 90 T C 1.173 175.793 174.700 -0.132 0.000 0.992 90 T CA -0.082 61.919 62.100 -0.165 0.000 1.076 90 T CB 1.250 69.867 68.868 -0.419 0.000 0.961 90 T HN 0.247 nan 8.240 nan 0.000 0.490 91 R N 2.040 122.474 120.500 -0.110 0.000 2.317 91 R HA 0.570 4.910 4.340 0.000 0.000 0.208 91 R C 1.146 177.462 176.300 0.026 0.000 0.914 91 R CA 0.565 56.637 56.100 -0.046 0.000 1.060 91 R CB -0.841 29.414 30.300 -0.074 0.000 1.015 91 R HN 1.322 nan 8.270 nan 0.000 0.498 92 G N -1.543 107.179 108.800 -0.129 0.000 2.347 92 G HA2 0.327 4.287 3.960 0.000 0.000 0.321 92 G HA3 0.327 4.287 3.960 0.000 0.000 0.321 92 G C -1.467 173.184 174.900 -0.415 0.000 1.412 92 G CA -0.880 44.084 45.100 -0.225 0.000 0.990 92 G HN 0.257 nan 8.290 nan 0.000 0.637 93 F N -0.168 119.741 119.950 -0.068 0.000 2.427 93 F HA 0.685 5.212 4.527 -0.000 0.000 0.346 93 F C 0.291 175.996 175.800 -0.159 0.000 1.120 93 F CA -0.899 57.083 58.000 -0.030 0.000 1.033 93 F CB 2.065 41.090 39.000 0.043 0.000 1.126 93 F HN 0.390 nan 8.300 nan 0.000 0.462 94 L N 5.707 127.002 121.223 0.118 0.000 2.295 94 L HA 0.563 4.903 4.340 0.000 0.000 0.281 94 L C -0.918 176.086 176.870 0.223 0.000 1.018 94 L CA -0.184 54.690 54.840 0.056 0.000 0.841 94 L CB 0.243 42.331 42.059 0.049 0.000 1.218 94 L HN 0.455 nan 8.230 nan 0.000 0.424 95 I N 4.188 124.875 120.570 0.197 0.000 2.312 95 I HA 0.303 4.473 4.170 0.000 0.000 0.290 95 I C -0.610 175.562 176.117 0.091 0.000 1.008 95 I CA -0.534 60.834 61.300 0.113 0.000 1.226 95 I CB 1.445 39.440 38.000 -0.009 0.000 1.371 95 I HN 0.498 nan 8.210 nan 0.000 0.468 96 D N 5.362 125.824 120.400 0.104 0.000 2.303 96 D HA 0.383 5.023 4.640 0.000 0.000 0.236 96 D C 0.863 177.214 176.300 0.085 0.000 1.068 96 D CA 0.054 54.142 54.000 0.147 0.000 0.830 96 D CB 1.604 42.583 40.800 0.299 0.000 1.109 96 D HN 0.815 nan 8.370 nan 0.000 0.496 97 G N 3.167 112.014 108.800 0.078 0.000 2.143 97 G HA2 -0.293 3.667 3.960 0.000 0.000 0.248 97 G HA3 -0.293 3.667 3.960 0.000 0.000 0.248 97 G C -0.223 174.690 174.900 0.021 0.000 0.991 97 G CA 0.621 45.761 45.100 0.067 0.000 0.689 97 G HN 0.557 nan 8.290 nan 0.000 0.522 98 Y N 1.409 121.563 120.300 -0.242 0.000 2.446 98 Y HA 0.673 5.223 4.550 -0.000 0.000 0.345 98 Y C -2.263 173.263 175.900 -0.623 0.000 0.984 98 Y CA -2.138 55.707 58.100 -0.426 0.000 1.058 98 Y CB 2.478 40.596 38.460 -0.570 0.000 1.220 98 Y HN 0.082 nan 8.280 nan 0.000 0.455 99 P HA 0.230 nan 4.420 nan 0.000 0.281 99 P C -0.566 176.464 177.300 -0.451 0.000 1.281 99 P CA -0.374 62.049 63.100 -1.128 0.000 0.811 99 P CB 1.070 32.184 31.700 -0.977 0.000 1.154 100 R N -0.276 120.003 120.500 -0.368 0.000 2.300 100 R HA 0.175 4.515 4.340 0.000 0.000 0.199 100 R C 0.104 176.311 176.300 -0.155 0.000 0.920 100 R CA 0.231 56.220 56.100 -0.186 0.000 1.046 100 R CB 0.049 30.271 30.300 -0.130 0.000 0.984 100 R HN 0.597 nan 8.270 nan 0.000 0.493 101 E N -1.436 118.650 120.200 -0.190 0.000 2.429 101 E HA 0.159 4.509 4.350 0.000 0.000 0.280 101 E C -0.145 176.330 176.600 -0.208 0.000 1.068 101 E CA -0.887 55.417 56.400 -0.160 0.000 0.837 101 E CB 1.139 30.759 29.700 -0.133 0.000 1.357 101 E HN -0.221 nan 8.360 nan 0.000 0.455 102 V N 1.070 120.839 119.914 -0.242 0.000 2.307 102 V HA -0.191 3.929 4.120 0.000 0.000 0.245 102 V C 2.102 177.959 176.094 -0.396 0.000 1.045 102 V CA 2.017 64.061 62.300 -0.427 0.000 1.024 102 V CB -0.635 30.905 31.823 -0.472 0.000 0.651 102 V HN 0.634 nan 8.190 nan 0.000 0.449 103 K N -0.247 120.003 120.400 -0.250 0.000 2.063 103 K HA -0.284 4.036 4.320 0.000 0.000 0.208 103 K C 2.288 178.818 176.600 -0.117 0.000 1.048 103 K CA 1.897 58.081 56.287 -0.172 0.000 0.928 103 K CB -0.223 32.211 32.500 -0.110 0.000 0.713 103 K HN 0.510 nan 8.250 nan 0.000 0.442 104 Q N 0.162 119.889 119.800 -0.122 0.000 2.061 104 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 104 Q C 2.071 178.066 176.000 -0.009 0.000 0.984 104 Q CA 1.952 57.706 55.803 -0.081 0.000 0.846 104 Q CB -0.250 28.375 28.738 -0.187 0.000 0.902 104 Q HN 0.413 nan 8.270 nan 0.000 0.421 105 G N 0.116 108.871 108.800 -0.076 0.000 2.408 105 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 105 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 105 G C 1.032 176.087 174.900 0.259 0.000 1.150 105 G CA 0.784 45.980 45.100 0.161 0.000 0.776 105 G HN 0.460 nan 8.290 nan 0.000 0.542 106 E N 0.030 120.236 120.200 0.010 0.000 2.072 106 E HA -0.104 4.246 4.350 0.000 0.000 0.191 106 E C 2.327 179.010 176.600 0.139 0.000 0.985 106 E CA 1.056 57.489 56.400 0.056 0.000 0.801 106 E CB -0.042 29.604 29.700 -0.089 0.000 0.750 106 E HN 0.403 nan 8.360 nan 0.000 0.452 107 E N 0.559 120.831 120.200 0.119 0.000 2.150 107 E HA -0.173 4.177 4.350 0.000 0.000 0.193 107 E C 1.580 178.300 176.600 0.200 0.000 0.985 107 E CA 0.738 57.214 56.400 0.126 0.000 0.814 107 E CB -0.241 29.513 29.700 0.091 0.000 0.752 107 E HN 0.252 nan 8.360 nan 0.000 0.466 108 F N 0.032 120.084 119.950 0.171 0.000 2.102 108 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 108 F C 2.049 177.972 175.800 0.205 0.000 1.105 108 F CA 1.977 60.120 58.000 0.237 0.000 1.239 108 F CB -0.666 38.597 39.000 0.439 0.000 0.991 108 F HN 0.128 nan 8.300 nan 0.000 0.474 109 G N 0.369 109.472 108.800 0.505 0.000 2.491 109 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 109 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 109 G C 1.782 176.761 174.900 0.131 0.000 1.180 109 G CA 1.039 46.337 45.100 0.330 0.000 0.774 109 G HN 0.337 nan 8.290 nan 0.000 0.562 110 R N -0.362 120.202 120.500 0.106 0.000 2.075 110 R HA 0.069 4.409 4.340 0.000 0.000 0.232 110 R C 2.720 179.018 176.300 -0.003 0.000 1.126 110 R CA 1.147 57.277 56.100 0.049 0.000 0.963 110 R CB -0.199 30.130 30.300 0.048 0.000 0.858 110 R HN 0.244 nan 8.270 nan 0.000 0.435 111 R N -0.654 119.825 120.500 -0.035 0.000 2.265 111 R HA 0.212 4.552 4.340 0.000 0.000 0.194 111 R C 1.626 177.822 176.300 -0.174 0.000 0.931 111 R CA 0.593 56.644 56.100 -0.081 0.000 1.032 111 R CB 0.488 30.754 30.300 -0.056 0.000 0.980 111 R HN 0.237 nan 8.270 nan 0.000 0.497 112 I N -1.893 118.489 120.570 -0.314 0.000 3.669 112 I HA 0.284 4.454 4.170 0.000 0.000 0.255 112 I C 0.758 176.679 176.117 -0.326 0.000 1.144 112 I CA 0.089 61.115 61.300 -0.457 0.000 1.447 112 I CB 1.153 38.586 38.000 -0.944 0.000 1.622 112 I HN 0.095 nan 8.210 nan 0.000 0.435 113 G N 0.553 109.160 108.800 -0.322 0.000 2.368 113 G HA2 0.238 4.198 3.960 0.000 0.000 0.293 113 G HA3 0.238 4.198 3.960 0.000 0.000 0.293 113 G C -2.305 172.719 174.900 0.207 0.000 1.467 113 G CA -0.636 44.450 45.100 -0.023 0.000 0.804 113 G HN -0.053 nan 8.290 nan 0.000 0.535 114 D N 1.670 122.172 120.400 0.171 0.000 2.198 114 D HA 0.439 5.079 4.640 0.000 0.000 0.245 114 D C -2.112 174.215 176.300 0.045 0.000 1.079 114 D CA -0.869 53.234 54.000 0.173 0.000 0.854 114 D CB 2.247 43.119 40.800 0.120 0.000 1.148 114 D HN 0.191 nan 8.370 nan 0.000 0.456 115 P HA 0.099 nan 4.420 nan 0.000 0.276 115 P C 0.003 177.175 177.300 -0.213 0.000 1.230 115 P CA -0.156 62.698 63.100 -0.410 0.000 0.776 115 P CB 1.306 32.292 31.700 -1.190 0.000 0.888 116 Q N 1.271 121.010 119.800 -0.101 0.000 2.187 116 Q HA 0.107 4.447 4.340 0.000 0.000 0.199 116 Q C 0.406 176.349 176.000 -0.096 0.000 0.957 116 Q CA 1.125 56.880 55.803 -0.081 0.000 0.857 116 Q CB -0.160 28.528 28.738 -0.084 0.000 0.929 116 Q HN 0.364 nan 8.270 nan 0.000 0.453 117 L N -0.625 120.544 121.223 -0.090 0.000 2.455 117 L HA 0.537 4.877 4.340 0.000 0.000 0.264 117 L C -1.687 175.097 176.870 -0.143 0.000 0.968 117 L CA -0.902 53.898 54.840 -0.066 0.000 0.827 117 L CB 2.372 44.444 42.059 0.022 0.000 1.317 117 L HN -0.261 nan 8.230 nan 0.000 0.407 118 V N 6.298 126.160 119.914 -0.086 0.000 2.378 118 V HA 0.483 4.603 4.120 0.000 0.000 0.288 118 V C 0.019 176.144 176.094 0.051 0.000 1.016 118 V CA -0.373 61.895 62.300 -0.055 0.000 0.840 118 V CB 1.427 33.181 31.823 -0.114 0.000 0.994 118 V HN 0.612 nan 8.190 nan 0.000 0.431 119 I N 4.545 125.154 120.570 0.065 0.000 2.331 119 I HA 0.350 4.520 4.170 0.000 0.000 0.292 119 I C 0.003 176.188 176.117 0.113 0.000 0.998 119 I CA -0.062 61.292 61.300 0.090 0.000 1.267 119 I CB 1.182 39.218 38.000 0.061 0.000 1.386 119 I HN 0.637 nan 8.210 nan 0.000 0.476 120 C N 8.298 127.673 119.300 0.125 0.000 2.293 120 C HA 0.513 4.973 4.460 0.000 0.000 0.323 120 C C 0.111 175.179 174.990 0.130 0.000 1.240 120 C CA -0.798 58.303 59.018 0.139 0.000 1.497 120 C CB -0.105 27.719 27.740 0.140 0.000 2.171 120 C HN 0.758 nan 8.230 nan 0.000 0.465 121 M N 5.875 125.551 119.600 0.127 0.000 2.201 121 M HA 0.234 4.714 4.480 0.000 0.000 0.345 121 M C -0.315 176.052 176.300 0.112 0.000 1.352 121 M CA 0.376 55.737 55.300 0.101 0.000 1.218 121 M CB 0.025 32.668 32.600 0.070 0.000 1.512 121 M HN 0.641 nan 8.290 nan 0.000 0.447 122 D N 2.092 122.559 120.400 0.111 0.000 2.304 122 D HA 0.333 4.973 4.640 0.000 0.000 0.250 122 D C -0.971 175.386 176.300 0.095 0.000 1.107 122 D CA 0.032 54.105 54.000 0.122 0.000 0.885 122 D CB 1.617 42.479 40.800 0.104 0.000 1.192 122 D HN 0.553 nan 8.370 nan 0.000 0.436 123 C N 1.762 121.128 119.300 0.110 0.000 3.006 123 C HA 0.373 4.833 4.460 0.000 0.000 0.359 123 C C 0.008 175.065 174.990 0.112 0.000 1.103 123 C CA -0.622 58.444 59.018 0.081 0.000 1.286 123 C CB 0.780 28.543 27.740 0.038 0.000 1.694 123 C HN 0.717 nan 8.230 nan 0.000 0.511 124 S N 3.688 119.441 115.700 0.087 0.000 2.579 124 S HA 0.455 4.925 4.470 0.000 0.000 0.275 124 S C 1.143 175.812 174.600 0.115 0.000 1.345 124 S CA 0.359 58.618 58.200 0.098 0.000 1.031 124 S CB 1.411 64.650 63.200 0.065 0.000 0.892 124 S HN 1.648 nan 8.310 nan 0.000 0.529 125 A N 1.933 124.846 122.820 0.155 0.000 1.902 125 A HA -0.101 4.219 4.320 0.000 0.000 0.217 125 A C 1.849 179.483 177.584 0.083 0.000 1.181 125 A CA 1.728 53.860 52.037 0.157 0.000 0.623 125 A CB -1.065 18.056 19.000 0.202 0.000 0.818 125 A HN 0.901 nan 8.150 nan 0.000 0.443 126 D N -0.507 119.933 120.400 0.067 0.000 2.104 126 D HA -0.104 4.536 4.640 0.000 0.000 0.194 126 D C 2.052 178.372 176.300 0.033 0.000 0.994 126 D CA 1.968 55.994 54.000 0.044 0.000 0.830 126 D CB -0.583 40.239 40.800 0.037 0.000 0.959 126 D HN 0.425 nan 8.370 nan 0.000 0.452 127 T N 0.532 115.106 114.554 0.034 0.000 2.777 127 T HA -0.060 4.290 4.350 0.000 0.000 0.266 127 T C 2.150 176.856 174.700 0.011 0.000 1.040 127 T CA 0.777 62.891 62.100 0.023 0.000 1.141 127 T CB -0.086 68.798 68.868 0.025 0.000 0.868 127 T HN 0.134 nan 8.240 nan 0.000 0.444 128 M N 0.881 120.487 119.600 0.010 0.000 2.159 128 M HA -0.100 4.380 4.480 0.000 0.000 0.263 128 M C 2.576 178.867 176.300 -0.015 0.000 1.063 128 M CA 1.326 56.615 55.300 -0.018 0.000 1.110 128 M CB -0.709 31.865 32.600 -0.043 0.000 1.374 128 M HN 0.215 nan 8.290 nan 0.000 0.411 129 T N 0.390 114.946 114.554 0.003 0.000 2.708 129 T HA -0.158 4.192 4.350 0.000 0.000 0.266 129 T C 1.650 176.351 174.700 0.001 0.000 1.037 129 T CA 1.545 63.647 62.100 0.004 0.000 1.146 129 T CB -0.533 68.346 68.868 0.018 0.000 0.865 129 T HN 0.460 nan 8.240 nan 0.000 0.435 130 N N 0.907 119.611 118.700 0.005 0.000 2.166 130 N HA -0.125 4.615 4.740 0.000 0.000 0.186 130 N C 2.026 177.535 175.510 -0.001 0.000 1.019 130 N CA 1.028 54.081 53.050 0.004 0.000 0.856 130 N CB -0.009 38.483 38.487 0.007 0.000 0.993 130 N HN 0.370 nan 8.380 nan 0.000 0.426 131 R N 0.285 120.782 120.500 -0.005 0.000 2.075 131 R HA 0.010 4.350 4.340 0.000 0.000 0.232 131 R C 2.446 178.738 176.300 -0.014 0.000 1.126 131 R CA 0.843 56.938 56.100 -0.009 0.000 0.963 131 R CB -0.204 30.088 30.300 -0.014 0.000 0.858 131 R HN 0.267 nan 8.270 nan 0.000 0.435 132 L N 0.548 121.760 121.223 -0.018 0.000 2.141 132 L HA -0.146 4.194 4.340 0.000 0.000 0.209 132 L C 2.309 179.171 176.870 -0.012 0.000 1.094 132 L CA 0.939 55.767 54.840 -0.020 0.000 0.763 132 L CB -0.345 41.698 42.059 -0.027 0.000 0.908 132 L HN 0.207 nan 8.230 nan 0.000 0.437 133 L N -0.682 120.537 121.223 -0.008 0.000 2.046 133 L HA -0.245 4.095 4.340 0.000 0.000 0.208 133 L C 2.646 179.514 176.870 -0.004 0.000 1.077 133 L CA 1.335 56.172 54.840 -0.004 0.000 0.747 133 L CB -0.471 41.587 42.059 -0.001 0.000 0.896 133 L HN 0.363 nan 8.230 nan 0.000 0.432 134 Q N -0.735 119.062 119.800 -0.005 0.000 2.226 134 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 134 Q C 2.050 178.046 176.000 -0.006 0.000 0.975 134 Q CA 1.317 57.117 55.803 -0.005 0.000 0.866 134 Q CB -0.016 28.720 28.738 -0.004 0.000 0.915 134 Q HN 0.556 nan 8.270 nan 0.000 0.440 135 M N -0.521 119.074 119.600 -0.008 0.000 2.502 135 M HA 0.056 4.536 4.480 0.000 0.000 0.243 135 M C 0.691 176.986 176.300 -0.008 0.000 1.130 135 M CA -0.153 55.141 55.300 -0.009 0.000 1.055 135 M CB 0.732 33.325 32.600 -0.013 0.000 1.457 135 M HN -0.125 nan 8.290 nan 0.000 0.488 136 S N 0.794 116.490 115.700 -0.007 0.000 2.572 136 S HA 0.155 4.625 4.470 0.000 0.000 0.279 136 S C 0.911 175.508 174.600 -0.005 0.000 1.341 136 S CA -0.023 58.173 58.200 -0.006 0.000 1.043 136 S CB 0.519 63.716 63.200 -0.005 0.000 0.887 136 S HN 0.305 nan 8.310 nan 0.000 0.516 137 R N 2.321 122.819 120.500 -0.004 0.000 2.613 137 R HA 0.171 4.511 4.340 0.000 0.000 0.361 137 R C 0.214 176.512 176.300 -0.002 0.000 1.072 137 R CA -0.143 55.955 56.100 -0.003 0.000 1.089 137 R CB -0.040 30.258 30.300 -0.003 0.000 1.343 137 R HN 0.568 nan 8.270 nan 0.000 0.571 138 S N 0.472 116.171 115.700 -0.002 0.000 2.537 138 S HA 0.039 4.509 4.470 0.000 0.000 0.286 138 S C 0.949 175.549 174.600 -0.001 0.000 1.299 138 S CA 0.132 58.331 58.200 -0.001 0.000 1.067 138 S CB 0.640 63.839 63.200 -0.001 0.000 0.864 138 S HN 0.233 nan 8.310 nan 0.000 0.494 139 S N 4.206 119.906 115.700 -0.000 0.000 2.577 139 S HA 0.302 4.772 4.470 0.000 0.000 0.219 139 S C 0.147 174.747 174.600 0.000 0.000 0.962 139 S CA -0.276 57.924 58.200 -0.000 0.000 0.921 139 S CB -0.264 62.936 63.200 -0.000 0.000 0.789 139 S HN 0.582 nan 8.310 nan 0.000 0.497 140 L N 1.854 123.078 121.223 0.001 0.000 2.334 140 L HA 0.505 4.845 4.340 0.000 0.000 0.270 140 L C -2.431 174.440 176.870 0.002 0.000 1.018 140 L CA -2.741 52.100 54.840 0.001 0.000 0.811 140 L CB 0.615 42.675 42.059 0.001 0.000 1.271 140 L HN -0.117 nan 8.230 nan 0.000 0.443 141 P HA -0.048 nan 4.420 nan 0.000 0.268 141 P C 0.745 178.047 177.300 0.003 0.000 1.208 141 P CA -0.143 62.959 63.100 0.002 0.000 0.777 141 P CB 0.790 32.492 31.700 0.003 0.000 0.875 142 V N 1.433 121.348 119.914 0.003 0.000 2.392 142 V HA -0.261 3.859 4.120 0.000 0.000 0.249 142 V C 1.510 177.607 176.094 0.005 0.000 1.059 142 V CA 2.230 64.532 62.300 0.004 0.000 1.051 142 V CB -0.852 30.974 31.823 0.004 0.000 0.658 142 V HN 0.478 nan 8.190 nan 0.000 0.455 143 D N 0.101 120.504 120.400 0.005 0.000 2.123 143 D HA -0.159 4.481 4.640 0.000 0.000 0.196 143 D C 1.821 178.125 176.300 0.007 0.000 0.992 143 D CA 1.842 55.846 54.000 0.007 0.000 0.833 143 D CB -0.335 40.468 40.800 0.006 0.000 0.954 143 D HN 0.585 nan 8.370 nan 0.000 0.455 144 D N -0.280 120.123 120.400 0.005 0.000 2.097 144 D HA -0.082 4.558 4.640 0.000 0.000 0.197 144 D C 2.027 178.330 176.300 0.005 0.000 0.984 144 D CA 1.137 55.140 54.000 0.005 0.000 0.826 144 D CB -0.756 40.046 40.800 0.004 0.000 0.973 144 D HN 0.116 nan 8.370 nan 0.000 0.460 145 T N 0.119 114.675 114.554 0.004 0.000 2.720 145 T HA -0.125 4.225 4.350 0.000 0.000 0.268 145 T C 1.959 176.661 174.700 0.003 0.000 1.037 145 T CA 1.768 63.869 62.100 0.003 0.000 1.144 145 T CB -0.568 68.301 68.868 0.002 0.000 0.864 145 T HN 0.176 nan 8.240 nan 0.000 0.444 146 T N 2.000 116.558 114.554 0.006 0.000 2.904 146 T HA -0.009 4.341 4.350 0.000 0.000 0.267 146 T C 1.983 176.689 174.700 0.011 0.000 1.059 146 T CA 0.740 62.844 62.100 0.008 0.000 1.137 146 T CB -0.072 68.802 68.868 0.010 0.000 0.879 146 T HN 0.424 nan 8.240 nan 0.000 0.467 147 K N 0.871 121.278 120.400 0.011 0.000 2.097 147 K HA -0.048 4.272 4.320 0.000 0.000 0.205 147 K C 2.484 179.091 176.600 0.012 0.000 1.050 147 K CA 1.266 57.561 56.287 0.013 0.000 0.938 147 K CB -0.465 32.042 32.500 0.012 0.000 0.718 147 K HN 0.266 nan 8.250 nan 0.000 0.442 148 T N 2.115 116.674 114.554 0.008 0.000 2.737 148 T HA -0.055 4.295 4.350 0.000 0.000 0.265 148 T C 2.033 176.735 174.700 0.003 0.000 1.038 148 T CA 0.930 63.033 62.100 0.005 0.000 1.144 148 T CB -0.185 68.685 68.868 0.002 0.000 0.866 148 T HN 0.115 nan 8.240 nan 0.000 0.434 149 I N 1.501 122.071 120.570 0.001 0.000 2.194 149 I HA -0.250 3.920 4.170 0.000 0.000 0.246 149 I C 2.874 178.991 176.117 -0.001 0.000 1.093 149 I CA 1.237 62.534 61.300 -0.005 0.000 1.355 149 I CB -0.462 37.535 38.000 -0.005 0.000 1.046 149 I HN 0.198 nan 8.210 nan 0.000 0.413 150 A N 0.550 123.378 122.820 0.014 0.000 1.940 150 A HA -0.247 4.073 4.320 0.000 0.000 0.219 150 A C 2.295 179.897 177.584 0.030 0.000 1.176 150 A CA 1.724 53.780 52.037 0.031 0.000 0.631 150 A CB -0.461 18.562 19.000 0.040 0.000 0.814 150 A HN 0.362 nan 8.150 nan 0.000 0.446 151 K N -0.692 119.719 120.400 0.020 0.000 2.097 151 K HA -0.101 4.219 4.320 0.000 0.000 0.205 151 K C 2.272 178.876 176.600 0.007 0.000 1.050 151 K CA 1.330 57.628 56.287 0.018 0.000 0.938 151 K CB -0.158 32.350 32.500 0.013 0.000 0.718 151 K HN 0.433 nan 8.250 nan 0.000 0.442 152 R N 0.634 121.130 120.500 -0.007 0.000 2.075 152 R HA -0.051 4.289 4.340 0.000 0.000 0.232 152 R C 2.300 178.572 176.300 -0.048 0.000 1.126 152 R CA 1.079 57.166 56.100 -0.021 0.000 0.963 152 R CB -0.300 29.982 30.300 -0.030 0.000 0.858 152 R HN 0.158 nan 8.270 nan 0.000 0.435 153 L N 0.223 121.398 121.223 -0.081 0.000 2.072 153 L HA -0.122 4.218 4.340 0.000 0.000 0.205 153 L C 2.510 179.210 176.870 -0.285 0.000 1.079 153 L CA 1.050 55.751 54.840 -0.232 0.000 0.752 153 L CB -0.422 41.530 42.059 -0.177 0.000 0.906 153 L HN 0.134 nan 8.230 nan 0.000 0.436 154 E N 1.050 121.244 120.200 -0.010 0.000 2.085 154 E HA -0.221 4.129 4.350 0.000 0.000 0.194 154 E C 2.106 178.742 176.600 0.060 0.000 0.994 154 E CA 1.719 58.191 56.400 0.121 0.000 0.801 154 E CB -0.110 29.658 29.700 0.112 0.000 0.743 154 E HN 0.352 nan 8.360 nan 0.000 0.453 155 A N -0.376 122.456 122.820 0.020 0.000 1.933 155 A HA -0.174 4.146 4.320 0.000 0.000 0.218 155 A C 2.244 179.834 177.584 0.009 0.000 1.175 155 A CA 1.580 53.626 52.037 0.015 0.000 0.628 155 A CB -1.056 17.953 19.000 0.016 0.000 0.814 155 A HN 0.554 nan 8.150 nan 0.000 0.444 156 Y N -0.660 119.560 120.300 -0.133 0.000 2.181 156 Y HA -0.245 4.305 4.550 -0.000 0.000 0.288 156 Y C 2.065 177.921 175.900 -0.073 0.000 1.146 156 Y CA 1.760 59.769 58.100 -0.152 0.000 1.164 156 Y CB -0.543 37.755 38.460 -0.269 0.000 0.982 156 Y HN 0.360 nan 8.280 nan 0.000 0.515 157 Y N 0.503 120.693 120.300 -0.184 0.000 2.224 157 Y HA -0.141 4.409 4.550 0.000 0.000 0.289 157 Y C 2.588 178.351 175.900 -0.229 0.000 1.146 157 Y CA 1.474 59.414 58.100 -0.267 0.000 1.182 157 Y CB -0.711 37.715 38.460 -0.057 0.000 0.983 157 Y HN 0.086 nan 8.280 nan 0.000 0.524 158 R N -0.450 120.054 120.500 0.007 0.000 2.092 158 R HA -0.091 4.249 4.340 0.000 0.000 0.231 158 R C 2.425 178.679 176.300 -0.076 0.000 1.119 158 R CA 1.071 57.157 56.100 -0.022 0.000 0.970 158 R CB -0.514 29.784 30.300 -0.003 0.000 0.864 158 R HN 0.315 nan 8.270 nan 0.000 0.440 159 A N 0.884 123.630 122.820 -0.123 0.000 1.897 159 A HA -0.134 4.186 4.320 0.000 0.000 0.215 159 A C 2.220 179.706 177.584 -0.165 0.000 1.181 159 A CA 1.746 53.707 52.037 -0.127 0.000 0.620 159 A CB -0.277 18.666 19.000 -0.095 0.000 0.821 159 A HN 0.411 nan 8.150 nan 0.000 0.443 160 S N -0.595 114.921 115.700 -0.306 0.000 2.421 160 S HA 0.081 4.551 4.470 0.000 0.000 0.224 160 S C 1.874 176.407 174.600 -0.112 0.000 1.035 160 S CA 0.799 58.837 58.200 -0.269 0.000 0.953 160 S CB -0.600 62.220 63.200 -0.634 0.000 0.810 160 S HN 0.397 nan 8.310 nan 0.000 0.497 161 I N 2.795 123.304 120.570 -0.102 0.000 2.142 161 I HA -0.054 4.116 4.170 0.000 0.000 0.240 161 I C -0.737 175.374 176.117 -0.009 0.000 1.078 161 I CA 1.077 62.356 61.300 -0.036 0.000 1.343 161 I CB -1.059 36.919 38.000 -0.036 0.000 1.046 161 I HN 0.280 nan 8.210 nan 0.000 0.405 162 P HA -0.071 nan 4.420 nan 0.000 0.221 162 P C 1.886 179.197 177.300 0.018 0.000 1.150 162 P CA 1.029 64.123 63.100 -0.010 0.000 0.800 162 P CB -0.009 31.668 31.700 -0.038 0.000 0.787 163 V N -0.106 119.823 119.914 0.025 0.000 2.323 163 V HA -0.192 3.928 4.120 0.000 0.000 0.244 163 V C 2.452 178.686 176.094 0.232 0.000 1.041 163 V CA 1.514 63.880 62.300 0.109 0.000 1.025 163 V CB -0.965 30.915 31.823 0.095 0.000 0.656 163 V HN 0.001 nan 8.190 nan 0.000 0.451 164 I N 0.537 121.207 120.570 0.167 0.000 2.315 164 I HA -0.203 3.967 4.170 0.000 0.000 0.248 164 I C 2.615 178.813 176.117 0.135 0.000 1.117 164 I CA 1.418 62.826 61.300 0.180 0.000 1.404 164 I CB -0.538 37.534 38.000 0.121 0.000 1.071 164 I HN 0.263 nan 8.210 nan 0.000 0.419 165 A N 0.041 122.914 122.820 0.088 0.000 1.933 165 A HA -0.276 4.044 4.320 0.000 0.000 0.218 165 A C 2.285 179.901 177.584 0.052 0.000 1.175 165 A CA 1.580 53.650 52.037 0.054 0.000 0.628 165 A CB -0.920 18.101 19.000 0.035 0.000 0.814 165 A HN 0.556 nan 8.150 nan 0.000 0.444 166 Y N -1.219 119.040 120.300 -0.069 0.000 2.184 166 Y HA -0.186 4.364 4.550 0.000 0.000 0.290 166 Y C 2.046 177.841 175.900 -0.175 0.000 1.129 166 Y CA 1.745 59.744 58.100 -0.169 0.000 1.144 166 Y CB -0.468 37.806 38.460 -0.311 0.000 0.995 166 Y HN 0.360 nan 8.280 nan 0.000 0.513 167 Y N 0.166 120.426 120.300 -0.067 0.000 2.439 167 Y HA -0.116 4.434 4.550 -0.000 0.000 0.292 167 Y C 2.409 178.219 175.900 -0.149 0.000 1.130 167 Y CA 0.997 59.001 58.100 -0.161 0.000 1.254 167 Y CB -0.144 38.349 38.460 0.055 0.000 1.000 167 Y HN 0.174 nan 8.280 nan 0.000 0.554 168 E N 0.338 120.558 120.200 0.033 0.000 2.086 168 E HA -0.247 4.103 4.350 0.000 0.000 0.200 168 E C 2.250 178.809 176.600 -0.068 0.000 1.012 168 E CA 2.335 58.730 56.400 -0.008 0.000 0.812 168 E CB -0.406 29.291 29.700 -0.005 0.000 0.743 168 E HN 0.409 nan 8.360 nan 0.000 0.453 169 T N -2.985 111.483 114.554 -0.143 0.000 3.072 169 T HA 0.003 4.353 4.350 0.000 0.000 0.266 169 T C 1.809 176.392 174.700 -0.195 0.000 1.127 169 T CA 1.194 63.195 62.100 -0.164 0.000 1.107 169 T CB 0.085 68.844 68.868 -0.181 0.000 0.910 169 T HN -0.050 nan 8.240 nan 0.000 0.513 170 K N -0.843 119.420 120.400 -0.230 0.000 2.474 170 K HA 0.414 4.734 4.320 0.000 0.000 0.204 170 K C 0.734 177.309 176.600 -0.041 0.000 1.220 170 K CA 0.550 56.728 56.287 -0.183 0.000 0.966 170 K CB 0.998 33.272 32.500 -0.376 0.000 1.049 170 K HN 0.571 nan 8.250 nan 0.000 0.554 171 T N -1.068 113.485 114.554 -0.002 0.000 2.665 171 T HA 0.302 4.652 4.350 0.000 0.000 0.303 171 T C -1.821 172.882 174.700 0.004 0.000 1.334 171 T CA -0.498 61.606 62.100 0.007 0.000 1.011 171 T CB 1.709 70.585 68.868 0.014 0.000 1.573 171 T HN 0.023 nan 8.240 nan 0.000 0.492 172 Q N 1.649 121.449 119.800 0.001 0.000 2.281 172 Q HA 0.526 4.866 4.340 0.000 0.000 0.267 172 Q C -1.087 174.961 176.000 0.080 0.000 1.053 172 Q CA 0.285 56.113 55.803 0.042 0.000 0.905 172 Q CB 0.106 28.885 28.738 0.069 0.000 1.195 172 Q HN 0.507 nan 8.270 nan 0.000 0.398 173 L N 4.684 125.943 121.223 0.060 0.000 2.325 173 L HA 0.450 4.790 4.340 0.000 0.000 0.281 173 L C -1.321 175.568 176.870 0.032 0.000 1.004 173 L CA -0.711 54.174 54.840 0.075 0.000 0.823 173 L CB 0.869 42.964 42.059 0.059 0.000 1.236 173 L HN 0.747 nan 8.230 nan 0.000 0.415 174 H N 3.587 122.667 119.070 0.017 0.000 2.481 174 H HA 0.418 4.974 4.556 -0.000 0.000 0.333 174 H C -0.896 174.454 175.328 0.037 0.000 1.066 174 H CA -0.534 55.527 56.048 0.021 0.000 1.209 174 H CB 1.397 31.168 29.762 0.015 0.000 1.445 174 H HN 0.399 nan 8.280 nan 0.000 0.488 175 K N 3.089 123.546 120.400 0.096 0.000 2.156 175 K HA 0.397 4.717 4.320 0.000 0.000 0.271 175 K C -0.720 175.939 176.600 0.099 0.000 0.995 175 K CA -0.673 55.669 56.287 0.091 0.000 0.890 175 K CB 1.414 33.949 32.500 0.058 0.000 1.073 175 K HN 0.316 nan 8.250 nan 0.000 0.454 176 I N 2.433 123.062 120.570 0.098 0.000 2.433 176 I HA 0.081 4.251 4.170 0.000 0.000 0.292 176 I C -0.261 175.901 176.117 0.076 0.000 1.001 176 I CA -0.693 60.660 61.300 0.088 0.000 1.119 176 I CB 1.520 39.573 38.000 0.089 0.000 1.289 176 I HN 0.447 nan 8.210 nan 0.000 0.438 177 N N 4.892 123.631 118.700 0.066 0.000 2.402 177 N HA 0.246 4.986 4.740 0.000 0.000 0.259 177 N C 0.563 176.107 175.510 0.057 0.000 1.167 177 N CA 0.106 53.191 53.050 0.058 0.000 0.949 177 N CB 0.975 39.492 38.487 0.049 0.000 1.212 177 N HN 0.694 nan 8.380 nan 0.000 0.493 178 A N 3.485 126.339 122.820 0.057 0.000 2.259 178 A HA 0.055 4.375 4.320 0.000 0.000 0.208 178 A C 1.566 179.174 177.584 0.039 0.000 1.201 178 A CA 0.151 52.218 52.037 0.049 0.000 0.824 178 A CB -0.105 18.921 19.000 0.043 0.000 0.838 178 A HN 0.641 nan 8.150 nan 0.000 0.485 179 E N 0.749 120.973 120.200 0.040 0.000 2.204 179 E HA -0.067 4.283 4.350 0.000 0.000 0.194 179 E C 1.346 177.965 176.600 0.032 0.000 0.989 179 E CA 0.711 57.131 56.400 0.034 0.000 0.824 179 E CB -0.391 29.330 29.700 0.034 0.000 0.756 179 E HN 0.560 nan 8.360 nan 0.000 0.477 180 G N 0.746 109.568 108.800 0.037 0.000 2.667 180 G HA2 0.071 4.031 3.960 0.000 0.000 0.250 180 G HA3 0.071 4.031 3.960 0.000 0.000 0.250 180 G C 0.070 174.993 174.900 0.037 0.000 1.212 180 G CA -0.143 44.980 45.100 0.037 0.000 0.874 180 G HN 0.048 nan 8.290 nan 0.000 0.561 181 T N 0.226 114.802 114.554 0.035 0.000 2.855 181 T HA 0.167 4.517 4.350 0.000 0.000 0.322 181 T C -0.940 173.787 174.700 0.044 0.000 1.088 181 T CA -0.727 61.393 62.100 0.033 0.000 1.104 181 T CB 0.709 69.594 68.868 0.029 0.000 0.996 181 T HN 0.207 nan 8.240 nan 0.000 0.549 182 P HA 0.005 nan 4.420 nan 0.000 0.220 182 P C 0.946 178.296 177.300 0.082 0.000 1.148 182 P CA 0.890 64.016 63.100 0.043 0.000 0.803 182 P CB 0.177 31.879 31.700 0.004 0.000 0.782 183 E N -0.500 119.745 120.200 0.075 0.000 2.046 183 E HA -0.135 4.215 4.350 0.000 0.000 0.190 183 E C 1.772 178.461 176.600 0.148 0.000 0.982 183 E CA 1.016 57.487 56.400 0.119 0.000 0.800 183 E CB -0.873 28.872 29.700 0.074 0.000 0.756 183 E HN 0.206 nan 8.360 nan 0.000 0.449 184 D N 0.079 120.538 120.400 0.097 0.000 2.104 184 D HA -0.139 4.501 4.640 0.000 0.000 0.194 184 D C 1.988 178.348 176.300 0.099 0.000 0.994 184 D CA 1.022 55.072 54.000 0.083 0.000 0.830 184 D CB -0.246 40.589 40.800 0.059 0.000 0.959 184 D HN 0.026 nan 8.370 nan 0.000 0.452 185 V N 0.872 120.853 119.914 0.113 0.000 2.407 185 V HA -0.224 3.896 4.120 0.000 0.000 0.248 185 V C 2.156 178.352 176.094 0.170 0.000 1.055 185 V CA 1.150 63.522 62.300 0.120 0.000 1.049 185 V CB -0.521 31.367 31.823 0.108 0.000 0.662 185 V HN 0.072 nan 8.190 nan 0.000 0.455 186 F N 0.352 120.324 119.950 0.037 0.000 2.113 186 F HA -0.114 4.413 4.527 0.000 0.000 0.297 186 F C 2.047 177.881 175.800 0.058 0.000 1.103 186 F CA 1.406 59.434 58.000 0.047 0.000 1.248 186 F CB -0.398 38.621 39.000 0.033 0.000 0.999 186 F HN 0.016 nan 8.300 nan 0.000 0.475 187 L N -0.021 121.208 121.223 0.009 0.000 2.013 187 L HA -0.312 4.028 4.340 0.000 0.000 0.212 187 L C 2.575 179.405 176.870 -0.066 0.000 1.073 187 L CA 1.828 56.623 54.840 -0.075 0.000 0.753 187 L CB -0.792 41.274 42.059 0.013 0.000 0.890 187 L HN 0.238 nan 8.230 nan 0.000 0.432 188 Q N -0.391 119.407 119.800 -0.004 0.000 2.020 188 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 188 Q C 2.378 178.372 176.000 -0.011 0.000 0.982 188 Q CA 1.474 57.285 55.803 0.013 0.000 0.838 188 Q CB -0.269 28.497 28.738 0.048 0.000 0.899 188 Q HN 0.480 nan 8.270 nan 0.000 0.423 189 L N -0.052 121.163 121.223 -0.014 0.000 2.013 189 L HA -0.304 4.036 4.340 0.000 0.000 0.212 189 L C 2.651 179.469 176.870 -0.087 0.000 1.073 189 L CA 1.110 55.935 54.840 -0.026 0.000 0.753 189 L CB -0.570 41.508 42.059 0.033 0.000 0.890 189 L HN 0.422 nan 8.230 nan 0.000 0.432 190 C N -0.989 118.207 119.300 -0.172 0.000 2.429 190 C HA -0.150 4.310 4.460 0.000 0.000 0.277 190 C C 2.921 177.887 174.990 -0.040 0.000 1.262 190 C CA 1.304 60.258 59.018 -0.107 0.000 1.733 190 C CB -0.944 26.631 27.740 -0.276 0.000 2.010 190 C HN 0.553 nan 8.230 nan 0.000 0.483 191 T N 1.484 116.004 114.554 -0.057 0.000 2.635 191 T HA -0.210 4.140 4.350 0.000 0.000 0.267 191 T C 2.136 176.799 174.700 -0.063 0.000 1.040 191 T CA 1.987 64.070 62.100 -0.029 0.000 1.156 191 T CB -0.553 68.310 68.868 -0.007 0.000 0.863 191 T HN 0.656 nan 8.240 nan 0.000 0.430 192 A N 0.771 123.517 122.820 -0.124 0.000 1.908 192 A HA -0.058 4.262 4.320 0.000 0.000 0.218 192 A C 2.315 179.741 177.584 -0.264 0.000 1.181 192 A CA 1.403 53.227 52.037 -0.354 0.000 0.627 192 A CB -0.779 17.990 19.000 -0.385 0.000 0.818 192 A HN 0.543 nan 8.150 nan 0.000 0.445 193 I N -0.359 120.132 120.570 -0.132 0.000 2.193 193 I HA -0.189 3.981 4.170 0.000 0.000 0.240 193 I C 1.888 178.063 176.117 0.097 0.000 1.084 193 I CA 1.391 62.656 61.300 -0.059 0.000 1.365 193 I CB -0.462 37.352 38.000 -0.309 0.000 1.064 193 I HN 0.207 nan 8.210 nan 0.000 0.410 194 D N 0.358 120.801 120.400 0.073 0.000 2.149 194 D HA -0.205 4.435 4.640 0.000 0.000 0.198 194 D C 2.270 178.618 176.300 0.079 0.000 0.990 194 D CA 1.648 55.725 54.000 0.128 0.000 0.839 194 D CB -0.377 40.488 40.800 0.109 0.000 0.948 194 D HN 0.218 nan 8.370 nan 0.000 0.460 195 S N -0.250 115.457 115.700 0.013 0.000 2.420 195 S HA -0.142 4.328 4.470 0.000 0.000 0.237 195 S C 1.809 176.372 174.600 -0.061 0.000 1.023 195 S CA 0.863 59.050 58.200 -0.022 0.000 0.991 195 S CB -0.162 63.007 63.200 -0.052 0.000 0.792 195 S HN 0.280 nan 8.310 nan 0.000 0.488 196 I N -1.117 119.398 120.570 -0.093 0.000 4.035 196 I HA 0.311 4.481 4.170 0.000 0.000 0.321 196 I C -0.149 175.605 176.117 -0.604 0.000 1.289 196 I CA 0.001 61.082 61.300 -0.364 0.000 1.236 196 I CB 0.272 37.986 38.000 -0.477 0.000 1.076 196 I HN 0.183 nan 8.210 nan 0.000 0.418 197 F N 0.000 119.930 119.950 -0.033 0.000 2.286 197 F HA 0.000 4.527 4.527 0.000 0.000 0.279 197 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 197 F CB 0.000 39.003 39.000 0.005 0.000 1.145 197 F HN 0.000 nan 8.300 nan 0.000 0.574