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 3e08_1_F DATA FIRST_RESID 7 DATA SEQUENCE LRDLEPGIHT DLEGRLTYGG YLRLDQLLSA QQPLSEPAHH DEMLFIIQSQ DATA SEQUENCE TSELWLKLLA HELRAAIVHL QRDEVWQCRK VLARSKQVLR QLTEQWSVLE DATA SEQUENCE TLTPSEYMGF RDVLGPSSGF QSLQYRYIEF LLGNKNPQML QVFAYDPAGQ DATA SEQUENCE ARLREVLEAP SLYEEFLRYL ARFGHAIPQQ YQARDWTAAH VADDTLRPVF DATA SEQUENCE ERIYENTDRY WREYSLCEDL VDVETQFQLW RFRHMRTVMR VIGFKRGTGG DATA SEQUENCE SSGVGFLQQA LALTFFPELF DVRTSV 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.865 176.870 -0.008 0.000 1.165 7 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 7 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 8 R N 1.774 122.268 120.500 -0.010 0.000 2.288 8 R HA 0.283 4.626 4.340 0.004 0.000 0.326 8 R C -1.035 175.257 176.300 -0.014 0.000 0.959 8 R CA -0.571 55.522 56.100 -0.012 0.000 0.834 8 R CB 0.802 31.094 30.300 -0.013 0.000 1.157 8 R HN -0.068 nan 8.270 nan 0.000 0.470 9 D N 3.805 124.197 120.400 -0.013 0.000 2.424 9 D HA 0.000 4.643 4.640 0.004 0.000 0.244 9 D C 0.139 176.428 176.300 -0.018 0.000 1.134 9 D CA -0.003 53.989 54.000 -0.014 0.000 0.881 9 D CB 0.904 41.697 40.800 -0.013 0.000 1.191 9 D HN 0.300 nan 8.370 nan 0.000 0.445 10 L N 2.595 123.807 121.223 -0.020 0.000 2.559 10 L HA -0.060 4.283 4.340 0.004 0.000 0.274 10 L C 1.113 177.966 176.870 -0.029 0.000 1.205 10 L CA 0.745 55.570 54.840 -0.025 0.000 0.907 10 L CB -0.065 41.980 42.059 -0.024 0.000 1.153 10 L HN 0.215 nan 8.230 nan 0.000 0.490 11 E N 5.422 125.600 120.200 -0.036 0.000 2.392 11 E HA 0.119 4.472 4.350 0.004 0.000 0.264 11 E C -2.051 174.521 176.600 -0.047 0.000 1.024 11 E CA -1.598 54.778 56.400 -0.040 0.000 0.903 11 E CB 0.273 29.945 29.700 -0.046 0.000 0.963 11 E HN 0.399 nan 8.360 nan 0.000 0.432 12 P HA 0.078 nan 4.420 nan 0.000 0.271 12 P C 0.443 177.707 177.300 -0.061 0.000 1.220 12 P CA 0.382 63.458 63.100 -0.041 0.000 0.768 12 P CB 0.856 32.540 31.700 -0.027 0.000 0.848 13 G N 2.612 111.363 108.800 -0.082 0.000 2.316 13 G HA2 -0.177 3.786 3.960 0.004 0.000 0.203 13 G HA3 -0.177 3.786 3.960 0.004 0.000 0.203 13 G C 0.117 174.847 174.900 -0.283 0.000 0.999 13 G CA -0.545 44.474 45.100 -0.134 0.000 0.649 13 G HN 0.476 nan 8.290 nan 0.000 0.489 14 I N 3.722 124.161 120.570 -0.219 0.000 2.556 14 I HA 0.220 4.393 4.170 0.004 0.000 0.284 14 I C 0.546 176.524 176.117 -0.232 0.000 1.114 14 I CA -0.705 60.437 61.300 -0.263 0.000 1.418 14 I CB 0.452 38.377 38.000 -0.125 0.000 1.394 14 I HN 0.125 nan 8.210 nan 0.000 0.552 15 H N 5.229 124.295 119.070 -0.007 0.000 2.848 15 H HA 0.096 4.655 4.556 0.004 0.000 0.317 15 H C 0.937 176.263 175.328 -0.003 0.000 1.046 15 H CA 0.023 56.069 56.048 -0.004 0.000 1.470 15 H CB 0.734 30.494 29.762 -0.002 0.000 1.483 15 H HN 0.670 nan 8.280 nan 0.000 0.548 16 T N -1.609 113.008 114.554 0.106 0.000 2.958 16 T HA -0.034 4.319 4.350 0.004 0.000 0.256 16 T C 0.500 175.231 174.700 0.051 0.000 0.983 16 T CA -0.295 61.839 62.100 0.057 0.000 0.924 16 T CB 0.328 69.213 68.868 0.029 0.000 1.136 16 T HN 0.274 nan 8.240 nan 0.000 0.506 17 D N 1.383 121.818 120.400 0.059 0.000 2.479 17 D HA 0.368 5.010 4.640 0.004 0.000 0.218 17 D C 0.413 176.730 176.300 0.027 0.000 1.131 17 D CA -0.511 53.511 54.000 0.036 0.000 0.916 17 D CB 0.233 41.051 40.800 0.030 0.000 1.022 17 D HN 0.331 nan 8.370 nan 0.000 0.515 18 L N 2.365 123.604 121.223 0.026 0.000 2.808 18 L HA 0.249 4.591 4.340 0.004 0.000 0.246 18 L C 1.912 178.789 176.870 0.012 0.000 1.153 18 L CA -0.176 54.675 54.840 0.018 0.000 0.956 18 L CB 0.253 42.333 42.059 0.034 0.000 1.270 18 L HN 0.312 nan 8.230 nan 0.000 0.528 19 E N 1.537 121.743 120.200 0.011 0.000 2.097 19 E HA -0.200 4.153 4.350 0.004 0.000 0.196 19 E C 1.711 178.314 176.600 0.005 0.000 1.000 19 E CA 1.496 57.902 56.400 0.009 0.000 0.804 19 E CB 0.061 29.766 29.700 0.008 0.000 0.740 19 E HN 0.454 nan 8.360 nan 0.000 0.454 20 G N -0.299 108.500 108.800 -0.000 0.000 3.774 20 G HA2 0.205 4.168 3.960 0.004 0.000 0.287 20 G HA3 0.205 4.168 3.960 0.004 0.000 0.287 20 G C -0.180 174.716 174.900 -0.008 0.000 1.030 20 G CA -0.465 44.633 45.100 -0.003 0.000 0.824 20 G HN -0.044 nan 8.290 nan 0.000 0.518 21 R N -0.822 119.673 120.500 -0.008 0.000 2.919 21 R HA 0.538 4.881 4.340 0.004 0.000 0.260 21 R C -1.152 175.147 176.300 -0.001 0.000 1.067 21 R CA -1.087 55.003 56.100 -0.016 0.000 1.003 21 R CB 1.557 31.834 30.300 -0.040 0.000 1.192 21 R HN 0.098 nan 8.270 nan 0.000 0.488 22 L N 1.671 122.892 121.223 -0.004 0.000 2.462 22 L HA 0.138 4.481 4.340 0.004 0.000 0.272 22 L C -0.166 176.724 176.870 0.033 0.000 1.166 22 L CA 0.899 55.750 54.840 0.018 0.000 0.880 22 L CB 0.586 42.650 42.059 0.009 0.000 1.142 22 L HN 0.789 nan 8.230 nan 0.000 0.473 23 T N 1.259 115.851 114.554 0.064 0.000 2.942 23 T HA 0.243 4.596 4.350 0.004 0.000 0.289 23 T C 0.882 175.675 174.700 0.155 0.000 1.044 23 T CA -0.249 61.912 62.100 0.101 0.000 1.023 23 T CB 0.572 69.497 68.868 0.095 0.000 1.123 23 T HN 0.554 nan 8.240 nan 0.000 0.512 24 Y N 2.074 122.407 120.300 0.055 0.000 2.040 24 Y HA -0.104 4.449 4.550 0.004 0.000 0.275 24 Y C 2.504 178.458 175.900 0.090 0.000 1.171 24 Y CA 2.667 60.815 58.100 0.080 0.000 1.123 24 Y CB -1.008 37.482 38.460 0.050 0.000 0.963 24 Y HN 0.832 nan 8.280 nan 0.000 0.493 25 G N -1.007 107.883 108.800 0.150 0.000 2.432 25 G HA2 -0.194 3.769 3.960 0.004 0.000 0.219 25 G HA3 -0.194 3.769 3.960 0.004 0.000 0.219 25 G C 1.817 176.703 174.900 -0.024 0.000 1.135 25 G CA 0.737 45.850 45.100 0.022 0.000 0.767 25 G HN 0.670 nan 8.290 nan 0.000 0.550 26 G N -0.109 108.707 108.800 0.027 0.000 2.404 26 G HA2 -0.228 3.735 3.960 0.004 0.000 0.215 26 G HA3 -0.228 3.735 3.960 0.004 0.000 0.215 26 G C 1.626 176.533 174.900 0.012 0.000 1.174 26 G CA 1.031 46.142 45.100 0.018 0.000 0.780 26 G HN 0.390 nan 8.290 nan 0.000 0.537 27 Y N 1.192 121.438 120.300 -0.091 0.000 2.181 27 Y HA 0.022 4.574 4.550 0.004 0.000 0.288 27 Y C 2.249 178.058 175.900 -0.152 0.000 1.146 27 Y CA 1.249 59.284 58.100 -0.108 0.000 1.164 27 Y CB -0.174 38.225 38.460 -0.101 0.000 0.982 27 Y HN 0.085 nan 8.280 nan 0.000 0.515 28 L N 0.547 121.589 121.223 -0.302 0.000 2.591 28 L HA 0.041 4.383 4.340 0.004 0.000 0.228 28 L C 0.359 177.057 176.870 -0.287 0.000 1.133 28 L CA 0.213 54.810 54.840 -0.406 0.000 0.880 28 L CB -0.228 41.570 42.059 -0.436 0.000 1.033 28 L HN 0.080 nan 8.230 nan 0.000 0.450 29 R N 0.222 120.596 120.500 -0.209 0.000 3.322 29 R HA -0.198 4.144 4.340 0.004 0.000 0.253 29 R C 0.974 177.200 176.300 -0.124 0.000 0.987 29 R CA 0.355 56.367 56.100 -0.145 0.000 0.666 29 R CB -2.310 27.898 30.300 -0.154 0.000 1.072 29 R HN 0.439 nan 8.270 nan 0.000 0.447 30 L N -0.584 120.572 121.223 -0.111 0.000 2.201 30 L HA -0.169 4.174 4.340 0.004 0.000 0.212 30 L C 1.711 178.551 176.870 -0.050 0.000 1.105 30 L CA 1.452 56.243 54.840 -0.081 0.000 0.775 30 L CB -0.228 41.800 42.059 -0.052 0.000 0.913 30 L HN 0.123 nan 8.230 nan 0.000 0.440 31 D N -0.189 120.187 120.400 -0.040 0.000 2.123 31 D HA -0.247 4.395 4.640 0.004 0.000 0.196 31 D C 2.133 178.412 176.300 -0.036 0.000 0.992 31 D CA 1.192 55.175 54.000 -0.028 0.000 0.833 31 D CB -0.017 40.769 40.800 -0.022 0.000 0.954 31 D HN 0.352 nan 8.370 nan 0.000 0.455 32 Q N -0.313 119.457 119.800 -0.050 0.000 2.049 32 Q HA -0.086 4.257 4.340 0.004 0.000 0.198 32 Q C 2.233 178.199 176.000 -0.058 0.000 0.971 32 Q CA 0.576 56.348 55.803 -0.052 0.000 0.833 32 Q CB -0.121 28.579 28.738 -0.064 0.000 0.896 32 Q HN 0.195 nan 8.270 nan 0.000 0.434 33 L N 0.431 121.610 121.223 -0.074 0.000 2.046 33 L HA -0.103 4.239 4.340 0.004 0.000 0.208 33 L C 1.626 178.460 176.870 -0.060 0.000 1.077 33 L CA 1.487 56.279 54.840 -0.080 0.000 0.747 33 L CB -0.026 41.970 42.059 -0.105 0.000 0.896 33 L HN 0.255 nan 8.230 nan 0.000 0.432 34 L N -0.878 120.317 121.223 -0.047 0.000 2.653 34 L HA 0.148 4.490 4.340 0.004 0.000 0.232 34 L C 1.241 178.096 176.870 -0.024 0.000 1.169 34 L CA 0.508 55.328 54.840 -0.032 0.000 0.951 34 L CB -0.405 41.641 42.059 -0.021 0.000 1.181 34 L HN 0.372 nan 8.230 nan 0.000 0.460 35 S N -2.034 113.650 115.700 -0.027 0.000 2.650 35 S HA 0.267 4.740 4.470 0.004 0.000 0.240 35 S C 1.257 175.846 174.600 -0.019 0.000 1.007 35 S CA 0.161 58.349 58.200 -0.020 0.000 0.984 35 S CB 0.743 63.933 63.200 -0.017 0.000 0.910 35 S HN 0.194 nan 8.310 nan 0.000 0.509 36 A N 0.520 123.325 122.820 -0.025 0.000 2.275 36 A HA 0.404 4.727 4.320 0.004 0.000 0.212 36 A C 0.368 177.942 177.584 -0.016 0.000 1.201 36 A CA -0.133 51.890 52.037 -0.022 0.000 0.843 36 A CB -0.069 18.911 19.000 -0.033 0.000 0.873 36 A HN 0.477 nan 8.150 nan 0.000 0.492 37 Q N 1.278 121.067 119.800 -0.017 0.000 2.398 37 Q HA 0.429 4.771 4.340 0.004 0.000 0.251 37 Q C -0.906 175.089 176.000 -0.008 0.000 0.999 37 Q CA 0.203 55.998 55.803 -0.013 0.000 0.874 37 Q CB 1.123 29.848 28.738 -0.022 0.000 1.215 37 Q HN 0.232 nan 8.270 nan 0.000 0.470 38 Q N 2.790 122.591 119.800 0.001 0.000 2.798 38 Q HA 0.347 4.690 4.340 0.004 0.000 0.250 38 Q C -2.377 173.627 176.000 0.005 0.000 1.006 38 Q CA -1.836 53.969 55.803 0.002 0.000 0.759 38 Q CB 0.993 29.735 28.738 0.007 0.000 1.201 38 Q HN 0.430 nan 8.270 nan 0.000 0.486 39 P HA 0.092 nan 4.420 nan 0.000 0.267 39 P C 0.528 177.824 177.300 -0.008 0.000 1.200 39 P CA -0.036 63.051 63.100 -0.022 0.000 0.772 39 P CB 0.950 32.617 31.700 -0.056 0.000 0.855 40 L N -0.281 120.941 121.223 -0.001 0.000 2.556 40 L HA 0.103 4.446 4.340 0.004 0.000 0.226 40 L C 0.830 177.708 176.870 0.014 0.000 1.089 40 L CA 0.190 55.036 54.840 0.011 0.000 0.864 40 L CB -0.167 41.905 42.059 0.021 0.000 1.067 40 L HN 0.274 nan 8.230 nan 0.000 0.477 41 S N 1.158 116.866 115.700 0.014 0.000 2.546 41 S HA 0.052 4.525 4.470 0.004 0.000 0.290 41 S C 0.148 174.769 174.600 0.035 0.000 1.290 41 S CA 0.382 58.607 58.200 0.042 0.000 1.069 41 S CB 0.429 63.674 63.200 0.075 0.000 0.846 41 S HN 0.176 nan 8.310 nan 0.000 0.495 42 E N 3.336 123.558 120.200 0.035 0.000 2.265 42 E HA 0.513 4.866 4.350 0.004 0.000 0.262 42 E C -2.489 174.125 176.600 0.025 0.000 0.889 42 E CA -1.681 54.733 56.400 0.024 0.000 0.789 42 E CB 0.644 30.353 29.700 0.015 0.000 1.221 42 E HN 0.310 nan 8.360 nan 0.000 0.414 43 P HA 0.449 nan 4.420 nan 0.000 0.274 43 P C -1.011 176.307 177.300 0.030 0.000 1.256 43 P CA -0.758 62.352 63.100 0.017 0.000 0.795 43 P CB 0.658 32.361 31.700 0.005 0.000 1.038 44 A N 1.227 124.062 122.820 0.025 0.000 2.580 44 A HA -0.009 4.313 4.320 0.004 0.000 0.244 44 A C 0.294 177.915 177.584 0.061 0.000 1.045 44 A CA 0.374 52.431 52.037 0.034 0.000 0.761 44 A CB -0.781 18.232 19.000 0.022 0.000 0.962 44 A HN 0.626 nan 8.150 nan 0.000 0.512 45 H N 1.972 121.024 119.070 -0.029 0.000 2.517 45 H HA 0.180 4.739 4.556 0.005 0.000 0.317 45 H C 1.127 176.436 175.328 -0.032 0.000 1.080 45 H CA 0.006 56.050 56.048 -0.006 0.000 1.301 45 H CB 0.722 30.480 29.762 -0.006 0.000 1.425 45 H HN 0.973 nan 8.280 nan 0.000 0.471 46 H N 3.677 122.840 119.070 0.155 0.000 2.390 46 H HA -0.131 4.428 4.556 0.005 0.000 0.298 46 H C 0.794 176.206 175.328 0.139 0.000 1.106 46 H CA 2.365 58.484 56.048 0.118 0.000 1.297 46 H CB 0.479 30.277 29.762 0.061 0.000 1.375 46 H HN 0.645 nan 8.280 nan 0.000 0.509 47 D N -0.274 120.261 120.400 0.224 0.000 2.347 47 D HA -0.091 4.551 4.640 0.004 0.000 0.213 47 D C 1.737 177.827 176.300 -0.349 0.000 0.985 47 D CA 0.436 54.418 54.000 -0.030 0.000 0.879 47 D CB -0.044 40.895 40.800 0.230 0.000 0.919 47 D HN 0.643 nan 8.370 nan 0.000 0.526 48 E N 0.344 120.137 120.200 -0.678 0.000 2.204 48 E HA -0.179 4.174 4.350 0.004 0.000 0.195 48 E C 1.909 178.340 176.600 -0.282 0.000 0.990 48 E CA 0.508 56.386 56.400 -0.871 0.000 0.821 48 E CB 0.106 29.297 29.700 -0.848 0.000 0.750 48 E HN 0.000 nan 8.360 nan 0.000 0.477 49 M N 0.632 120.103 119.600 -0.214 0.000 2.086 49 M HA -0.126 4.356 4.480 0.004 0.000 0.261 49 M C 2.040 178.297 176.300 -0.072 0.000 1.067 49 M CA 1.113 56.339 55.300 -0.123 0.000 1.116 49 M CB -0.472 32.041 32.600 -0.145 0.000 1.348 49 M HN 0.293 nan 8.290 nan 0.000 0.407 50 L N -0.208 120.969 121.223 -0.076 0.000 2.013 50 L HA -0.185 4.157 4.340 0.004 0.000 0.212 50 L C 2.137 179.038 176.870 0.052 0.000 1.073 50 L CA 2.027 56.861 54.840 -0.009 0.000 0.753 50 L CB -1.396 40.675 42.059 0.020 0.000 0.890 50 L HN 0.419 nan 8.230 nan 0.000 0.432 51 F N 0.058 119.981 119.950 -0.045 0.000 2.091 51 F HA -0.260 4.270 4.527 0.005 0.000 0.299 51 F C 2.245 178.059 175.800 0.023 0.000 1.103 51 F CA 2.210 60.238 58.000 0.047 0.000 1.228 51 F CB -0.283 38.796 39.000 0.131 0.000 0.984 51 F HN 0.112 nan 8.300 nan 0.000 0.477 52 I N -0.361 120.260 120.570 0.086 0.000 2.202 52 I HA -0.303 3.870 4.170 0.004 0.000 0.242 52 I C 2.260 178.336 176.117 -0.068 0.000 1.091 52 I CA 0.698 61.997 61.300 -0.001 0.000 1.368 52 I CB -0.413 37.609 38.000 0.037 0.000 1.058 52 I HN 0.121 nan 8.210 nan 0.000 0.410 53 I N 0.529 121.064 120.570 -0.058 0.000 2.315 53 I HA -0.272 3.901 4.170 0.004 0.000 0.248 53 I C 2.555 178.618 176.117 -0.090 0.000 1.117 53 I CA 1.451 62.711 61.300 -0.066 0.000 1.404 53 I CB -1.112 36.858 38.000 -0.050 0.000 1.071 53 I HN 0.339 nan 8.210 nan 0.000 0.419 54 Q N 1.180 120.910 119.800 -0.116 0.000 2.061 54 Q HA -0.169 4.174 4.340 0.004 0.000 0.204 54 Q C 2.343 178.229 176.000 -0.190 0.000 0.984 54 Q CA 2.533 58.238 55.803 -0.164 0.000 0.846 54 Q CB -0.108 28.512 28.738 -0.197 0.000 0.902 54 Q HN 0.378 nan 8.270 nan 0.000 0.421 55 S N -0.017 115.556 115.700 -0.211 0.000 2.387 55 S HA -0.114 4.358 4.470 0.004 0.000 0.226 55 S C 1.825 176.370 174.600 -0.091 0.000 1.026 55 S CA 1.098 59.202 58.200 -0.159 0.000 0.972 55 S CB -0.198 62.889 63.200 -0.188 0.000 0.814 55 S HN 0.449 nan 8.310 nan 0.000 0.477 56 Q N 0.685 120.430 119.800 -0.092 0.000 2.119 56 Q HA -0.102 4.241 4.340 0.004 0.000 0.201 56 Q C 2.547 178.485 176.000 -0.102 0.000 0.972 56 Q CA 1.697 57.451 55.803 -0.081 0.000 0.847 56 Q CB -0.527 28.165 28.738 -0.077 0.000 0.903 56 Q HN 0.777 nan 8.270 nan 0.000 0.433 57 T N -1.695 112.799 114.554 -0.100 0.000 2.777 57 T HA -0.081 4.272 4.350 0.004 0.000 0.266 57 T C 2.109 176.781 174.700 -0.047 0.000 1.040 57 T CA 1.431 63.458 62.100 -0.122 0.000 1.141 57 T CB -0.293 68.548 68.868 -0.045 0.000 0.868 57 T HN 0.025 nan 8.240 nan 0.000 0.444 58 S N 1.372 117.089 115.700 0.029 0.000 2.368 58 S HA -0.085 4.387 4.470 0.004 0.000 0.225 58 S C 2.147 176.794 174.600 0.078 0.000 1.030 58 S CA 0.988 59.258 58.200 0.116 0.000 0.999 58 S CB -0.347 62.886 63.200 0.055 0.000 0.844 58 S HN 0.495 nan 8.310 nan 0.000 0.459 59 E N 1.251 121.453 120.200 0.003 0.000 2.110 59 E HA -0.037 4.316 4.350 0.004 0.000 0.193 59 E C 2.087 178.652 176.600 -0.057 0.000 0.988 59 E CA 0.619 57.010 56.400 -0.015 0.000 0.804 59 E CB -0.368 29.316 29.700 -0.027 0.000 0.745 59 E HN 0.476 nan 8.360 nan 0.000 0.458 60 L N -1.057 120.085 121.223 -0.135 0.000 2.056 60 L HA -0.139 4.204 4.340 0.004 0.000 0.207 60 L C 2.436 179.190 176.870 -0.192 0.000 1.078 60 L CA 1.201 55.899 54.840 -0.237 0.000 0.749 60 L CB -0.494 41.328 42.059 -0.396 0.000 0.901 60 L HN 0.212 nan 8.230 nan 0.000 0.433 61 W N 0.039 121.305 121.300 -0.056 0.000 2.358 61 W HA -0.178 4.484 4.660 0.004 0.000 0.303 61 W C 2.422 178.911 176.519 -0.051 0.000 1.208 61 W CA 0.273 57.590 57.345 -0.047 0.000 1.274 61 W CB -0.204 29.232 29.460 -0.040 0.000 1.138 61 W HN 0.035 nan 8.180 nan 0.000 0.515 62 L N 0.456 121.778 121.223 0.166 0.000 2.131 62 L HA -0.220 4.122 4.340 0.004 0.000 0.210 62 L C 2.477 179.356 176.870 0.016 0.000 1.092 62 L CA 1.313 56.193 54.840 0.068 0.000 0.759 62 L CB -0.694 41.384 42.059 0.033 0.000 0.903 62 L HN 0.000 nan 8.230 nan 0.000 0.435 63 K N 0.393 120.781 120.400 -0.020 0.000 2.025 63 K HA -0.232 4.091 4.320 0.004 0.000 0.207 63 K C 2.152 178.739 176.600 -0.022 0.000 1.049 63 K CA 1.324 57.568 56.287 -0.073 0.000 0.933 63 K CB -0.106 32.326 32.500 -0.113 0.000 0.714 63 K HN 0.074 nan 8.250 nan 0.000 0.438 64 L N 1.320 122.557 121.223 0.025 0.000 2.017 64 L HA -0.135 4.207 4.340 0.004 0.000 0.208 64 L C 2.091 179.044 176.870 0.139 0.000 1.073 64 L CA 1.398 56.291 54.840 0.088 0.000 0.745 64 L CB -0.712 41.444 42.059 0.162 0.000 0.894 64 L HN 0.289 nan 8.230 nan 0.000 0.432 65 L N -0.009 121.291 121.223 0.128 0.000 2.042 65 L HA -0.142 4.200 4.340 0.004 0.000 0.210 65 L C 2.499 179.413 176.870 0.074 0.000 1.076 65 L CA 2.137 57.034 54.840 0.094 0.000 0.749 65 L CB -1.207 40.896 42.059 0.072 0.000 0.893 65 L HN 0.331 nan 8.230 nan 0.000 0.432 66 A N -1.583 121.272 122.820 0.059 0.000 1.877 66 A HA -0.283 4.039 4.320 0.004 0.000 0.216 66 A C 2.409 180.034 177.584 0.068 0.000 1.186 66 A CA 1.650 53.726 52.037 0.066 0.000 0.620 66 A CB -1.132 17.801 19.000 -0.112 0.000 0.822 66 A HN 0.718 nan 8.150 nan 0.000 0.443 67 H N -0.252 118.795 119.070 -0.039 0.000 2.352 67 H HA -0.128 4.431 4.556 0.005 0.000 0.299 67 H C 1.765 177.085 175.328 -0.012 0.000 1.097 67 H CA 1.887 57.914 56.048 -0.034 0.000 1.311 67 H CB 0.132 29.870 29.762 -0.040 0.000 1.377 67 H HN 0.472 nan 8.280 nan 0.000 0.504 68 E N 0.718 120.944 120.200 0.043 0.000 2.051 68 E HA -0.080 4.273 4.350 0.004 0.000 0.189 68 E C 2.787 179.357 176.600 -0.050 0.000 0.979 68 E CA 0.330 56.723 56.400 -0.011 0.000 0.803 68 E CB -0.294 29.443 29.700 0.062 0.000 0.761 68 E HN 0.491 nan 8.360 nan 0.000 0.451 69 L N 0.661 121.874 121.223 -0.017 0.000 2.079 69 L HA -0.162 4.181 4.340 0.004 0.000 0.210 69 L C 2.701 179.540 176.870 -0.051 0.000 1.081 69 L CA 1.072 55.895 54.840 -0.029 0.000 0.752 69 L CB -0.376 41.678 42.059 -0.009 0.000 0.896 69 L HN 0.052 nan 8.230 nan 0.000 0.433 70 R N -0.091 120.379 120.500 -0.049 0.000 2.091 70 R HA -0.162 4.181 4.340 0.004 0.000 0.238 70 R C 2.397 178.608 176.300 -0.147 0.000 1.136 70 R CA 1.466 57.520 56.100 -0.077 0.000 0.959 70 R CB -0.439 29.825 30.300 -0.060 0.000 0.856 70 R HN 0.370 nan 8.270 nan 0.000 0.437 71 A N 0.874 123.575 122.820 -0.198 0.000 1.968 71 A HA -0.018 4.305 4.320 0.004 0.000 0.217 71 A C 2.300 179.759 177.584 -0.208 0.000 1.169 71 A CA 1.371 53.252 52.037 -0.259 0.000 0.638 71 A CB -0.392 18.448 19.000 -0.266 0.000 0.812 71 A HN 0.391 nan 8.150 nan 0.000 0.446 72 A N 0.117 122.879 122.820 -0.097 0.000 1.902 72 A HA -0.086 4.237 4.320 0.004 0.000 0.217 72 A C 2.085 179.623 177.584 -0.075 0.000 1.181 72 A CA 1.493 53.503 52.037 -0.045 0.000 0.623 72 A CB -0.562 18.402 19.000 -0.061 0.000 0.818 72 A HN 0.485 nan 8.150 nan 0.000 0.443 73 I N -0.502 120.008 120.570 -0.100 0.000 2.226 73 I HA -0.219 3.954 4.170 0.004 0.000 0.245 73 I C 2.346 178.396 176.117 -0.112 0.000 1.100 73 I CA 1.133 62.374 61.300 -0.097 0.000 1.374 73 I CB -0.237 37.704 38.000 -0.098 0.000 1.057 73 I HN 0.160 nan 8.210 nan 0.000 0.413 74 V N 0.347 120.159 119.914 -0.170 0.000 2.343 74 V HA -0.310 3.812 4.120 0.004 0.000 0.247 74 V C 2.484 178.467 176.094 -0.185 0.000 1.051 74 V CA 1.831 64.010 62.300 -0.201 0.000 1.036 74 V CB -0.957 30.693 31.823 -0.288 0.000 0.654 74 V HN 0.428 nan 8.190 nan 0.000 0.451 75 H N -0.567 118.427 119.070 -0.128 0.000 2.321 75 H HA -0.069 4.490 4.556 0.004 0.000 0.300 75 H C 2.391 177.640 175.328 -0.131 0.000 1.087 75 H CA 1.584 57.540 56.048 -0.154 0.000 1.319 75 H CB -0.384 29.248 29.762 -0.217 0.000 1.379 75 H HN 0.295 nan 8.280 nan 0.000 0.501 76 L N 0.725 121.942 121.223 -0.011 0.000 2.042 76 L HA -0.256 4.087 4.340 0.004 0.000 0.210 76 L C 2.529 179.420 176.870 0.035 0.000 1.076 76 L CA 1.337 56.147 54.840 -0.049 0.000 0.749 76 L CB -0.298 41.726 42.059 -0.057 0.000 0.893 76 L HN 0.327 nan 8.230 nan 0.000 0.432 77 Q N -0.630 119.178 119.800 0.012 0.000 2.226 77 Q HA -0.199 4.144 4.340 0.004 0.000 0.204 77 Q C 1.765 177.800 176.000 0.058 0.000 0.975 77 Q CA 1.253 57.071 55.803 0.025 0.000 0.866 77 Q CB 0.034 28.755 28.738 -0.028 0.000 0.915 77 Q HN 0.451 nan 8.270 nan 0.000 0.440 78 R N 0.319 120.851 120.500 0.055 0.000 2.359 78 R HA 0.014 4.357 4.340 0.004 0.000 0.231 78 R C -0.545 175.833 176.300 0.130 0.000 0.913 78 R CA 0.135 56.279 56.100 0.073 0.000 1.075 78 R CB 0.536 30.863 30.300 0.045 0.000 1.087 78 R HN 0.119 nan 8.270 nan 0.000 0.515 79 D N 0.750 121.261 120.400 0.185 0.000 2.945 79 D HA -0.168 4.475 4.640 0.004 0.000 0.225 79 D C -0.842 175.513 176.300 0.092 0.000 1.158 79 D CA 1.065 55.238 54.000 0.289 0.000 0.805 79 D CB -1.152 39.946 40.800 0.497 0.000 1.098 79 D HN 0.446 nan 8.370 nan 0.000 0.426 80 E N 0.355 120.546 120.200 -0.015 0.000 1.964 80 E HA 0.238 4.591 4.350 0.004 0.000 0.264 80 E C 1.494 177.934 176.600 -0.267 0.000 1.120 80 E CA -0.373 55.941 56.400 -0.143 0.000 1.061 80 E CB 0.830 30.430 29.700 -0.168 0.000 1.190 80 E HN -0.009 nan 8.360 nan 0.000 0.459 81 V N 3.014 122.806 119.914 -0.203 0.000 2.307 81 V HA -0.229 3.894 4.120 0.004 0.000 0.245 81 V C 2.073 178.082 176.094 -0.142 0.000 1.045 81 V CA 1.687 63.850 62.300 -0.228 0.000 1.024 81 V CB -0.618 31.067 31.823 -0.231 0.000 0.651 81 V HN 0.821 nan 8.190 nan 0.000 0.449 82 W N 1.042 122.277 121.300 -0.108 0.000 2.358 82 W HA -0.224 4.438 4.660 0.003 0.000 0.303 82 W C 1.911 178.341 176.519 -0.149 0.000 1.208 82 W CA 1.295 58.592 57.345 -0.079 0.000 1.274 82 W CB -1.024 28.424 29.460 -0.020 0.000 1.138 82 W HN 0.258 nan 8.180 nan 0.000 0.515 83 Q N 0.953 120.052 119.800 -1.168 0.000 2.084 83 Q HA -0.160 4.183 4.340 0.004 0.000 0.202 83 Q C 2.632 178.201 176.000 -0.718 0.000 0.978 83 Q CA 2.708 57.714 55.803 -1.329 0.000 0.844 83 Q CB -1.206 26.388 28.738 -1.908 0.000 0.898 83 Q HN 0.390 nan 8.270 nan 0.000 0.426 84 C N 0.811 119.814 119.300 -0.495 0.000 2.432 84 C HA -0.132 4.331 4.460 0.004 0.000 0.277 84 C C 2.445 177.337 174.990 -0.163 0.000 1.249 84 C CA 0.853 59.741 59.018 -0.216 0.000 1.725 84 C CB -0.624 27.002 27.740 -0.190 0.000 2.028 84 C HN 0.457 nan 8.230 nan 0.000 0.477 85 R N 0.522 120.935 120.500 -0.146 0.000 2.096 85 R HA -0.142 4.201 4.340 0.004 0.000 0.235 85 R C 2.434 178.710 176.300 -0.040 0.000 1.127 85 R CA 1.637 57.688 56.100 -0.081 0.000 0.968 85 R CB -0.526 29.759 30.300 -0.026 0.000 0.861 85 R HN 0.626 nan 8.270 nan 0.000 0.440 86 K N 1.008 121.396 120.400 -0.021 0.000 2.057 86 K HA -0.115 4.208 4.320 0.004 0.000 0.207 86 K C 1.950 178.545 176.600 -0.008 0.000 1.049 86 K CA 1.266 57.565 56.287 0.019 0.000 0.931 86 K CB 0.087 32.629 32.500 0.070 0.000 0.714 86 K HN -0.022 nan 8.250 nan 0.000 0.440 87 V N 1.784 121.675 119.914 -0.039 0.000 2.358 87 V HA -0.236 3.887 4.120 0.004 0.000 0.246 87 V C 2.310 178.393 176.094 -0.019 0.000 1.047 87 V CA 1.509 63.803 62.300 -0.011 0.000 1.035 87 V CB -0.366 31.462 31.823 0.009 0.000 0.658 87 V HN 0.337 nan 8.190 nan 0.000 0.452 88 L N 0.097 121.293 121.223 -0.045 0.000 2.131 88 L HA -0.177 4.166 4.340 0.004 0.000 0.210 88 L C 2.715 179.565 176.870 -0.034 0.000 1.092 88 L CA 1.410 56.218 54.840 -0.054 0.000 0.759 88 L CB -0.794 41.208 42.059 -0.095 0.000 0.903 88 L HN 0.388 nan 8.230 nan 0.000 0.435 89 A N 0.250 123.056 122.820 -0.023 0.000 1.877 89 A HA -0.251 4.072 4.320 0.004 0.000 0.216 89 A C 2.445 180.027 177.584 -0.004 0.000 1.186 89 A CA 1.774 53.805 52.037 -0.011 0.000 0.620 89 A CB -0.557 18.445 19.000 0.002 0.000 0.822 89 A HN 0.352 nan 8.150 nan 0.000 0.443 90 R N -0.170 120.335 120.500 0.007 0.000 2.096 90 R HA -0.099 4.243 4.340 0.004 0.000 0.235 90 R C 2.201 178.504 176.300 0.006 0.000 1.127 90 R CA 1.724 57.834 56.100 0.017 0.000 0.968 90 R CB -0.272 30.054 30.300 0.042 0.000 0.861 90 R HN 0.489 nan 8.270 nan 0.000 0.440 91 S N 0.713 116.416 115.700 0.004 0.000 2.382 91 S HA -0.105 4.368 4.470 0.004 0.000 0.228 91 S C 1.609 176.202 174.600 -0.011 0.000 1.027 91 S CA 1.391 59.593 58.200 0.002 0.000 0.991 91 S CB -0.061 63.137 63.200 -0.003 0.000 0.823 91 S HN 0.397 nan 8.310 nan 0.000 0.469 92 K N 0.932 121.325 120.400 -0.012 0.000 2.057 92 K HA -0.067 4.256 4.320 0.004 0.000 0.207 92 K C 2.400 178.979 176.600 -0.034 0.000 1.049 92 K CA 1.011 57.292 56.287 -0.009 0.000 0.931 92 K CB -0.130 32.367 32.500 -0.006 0.000 0.714 92 K HN 0.230 nan 8.250 nan 0.000 0.440 93 Q N 0.484 120.253 119.800 -0.052 0.000 2.124 93 Q HA -0.111 4.232 4.340 0.004 0.000 0.202 93 Q C 2.320 178.202 176.000 -0.198 0.000 0.977 93 Q CA 1.150 56.895 55.803 -0.095 0.000 0.850 93 Q CB -0.328 28.365 28.738 -0.075 0.000 0.901 93 Q HN 0.165 nan 8.270 nan 0.000 0.429 94 V N 1.196 120.995 119.914 -0.191 0.000 2.295 94 V HA -0.237 3.886 4.120 0.004 0.000 0.246 94 V C 2.477 178.407 176.094 -0.273 0.000 1.049 94 V CA 1.329 63.437 62.300 -0.320 0.000 1.024 94 V CB -0.658 31.108 31.823 -0.095 0.000 0.648 94 V HN 0.250 nan 8.190 nan 0.000 0.447 95 L N -0.422 120.733 121.223 -0.115 0.000 2.079 95 L HA -0.228 4.115 4.340 0.004 0.000 0.210 95 L C 2.778 179.631 176.870 -0.029 0.000 1.081 95 L CA 1.838 56.649 54.840 -0.047 0.000 0.752 95 L CB -0.489 41.589 42.059 0.031 0.000 0.896 95 L HN 0.272 nan 8.230 nan 0.000 0.433 96 R N -0.636 119.827 120.500 -0.062 0.000 2.081 96 R HA -0.183 4.160 4.340 0.004 0.000 0.235 96 R C 2.403 178.648 176.300 -0.092 0.000 1.131 96 R CA 1.247 57.323 56.100 -0.040 0.000 0.960 96 R CB 0.028 30.300 30.300 -0.047 0.000 0.856 96 R HN 0.336 nan 8.270 nan 0.000 0.436 97 Q N 0.567 120.209 119.800 -0.263 0.000 2.084 97 Q HA -0.160 4.182 4.340 0.004 0.000 0.202 97 Q C 2.260 178.114 176.000 -0.244 0.000 0.978 97 Q CA 1.317 56.899 55.803 -0.368 0.000 0.844 97 Q CB -0.343 27.860 28.738 -0.893 0.000 0.898 97 Q HN 0.405 nan 8.270 nan 0.000 0.426 98 L N 0.212 121.315 121.223 -0.201 0.000 2.079 98 L HA -0.190 4.152 4.340 0.004 0.000 0.210 98 L C 2.294 179.324 176.870 0.266 0.000 1.081 98 L CA 1.414 56.283 54.840 0.048 0.000 0.752 98 L CB -0.513 41.587 42.059 0.069 0.000 0.896 98 L HN 0.221 nan 8.230 nan 0.000 0.433 99 T N -1.509 113.216 114.554 0.286 0.000 2.809 99 T HA -0.096 4.257 4.350 0.004 0.000 0.260 99 T C 1.759 176.614 174.700 0.258 0.000 1.039 99 T CA 0.740 63.067 62.100 0.378 0.000 1.141 99 T CB -0.050 68.992 68.868 0.291 0.000 0.869 99 T HN 0.258 nan 8.240 nan 0.000 0.437 100 E N 1.947 122.213 120.200 0.110 0.000 2.118 100 E HA -0.186 4.167 4.350 0.004 0.000 0.195 100 E C 2.327 178.961 176.600 0.057 0.000 0.992 100 E CA 1.073 57.519 56.400 0.076 0.000 0.804 100 E CB -0.346 29.368 29.700 0.022 0.000 0.741 100 E HN 0.758 nan 8.360 nan 0.000 0.458 101 Q N -0.610 119.174 119.800 -0.028 0.000 2.515 101 Q HA -0.115 4.228 4.340 0.004 0.000 0.212 101 Q C 1.467 177.393 176.000 -0.123 0.000 0.970 101 Q CA 0.496 56.251 55.803 -0.081 0.000 0.941 101 Q CB -0.537 28.136 28.738 -0.109 0.000 0.998 101 Q HN 0.291 nan 8.270 nan 0.000 0.518 102 W N 1.166 122.457 121.300 -0.015 0.000 2.421 102 W HA -0.041 4.621 4.660 0.004 0.000 0.270 102 W C 2.193 178.685 176.519 -0.046 0.000 1.233 102 W CA 1.010 58.318 57.345 -0.062 0.000 1.226 102 W CB 0.149 29.532 29.460 -0.129 0.000 1.121 102 W HN 0.147 nan 8.180 nan 0.000 0.579 103 S N 0.051 115.853 115.700 0.171 0.000 2.442 103 S HA -0.150 4.323 4.470 0.004 0.000 0.236 103 S C 1.784 176.430 174.600 0.076 0.000 1.007 103 S CA 1.228 59.492 58.200 0.105 0.000 0.965 103 S CB -0.415 62.832 63.200 0.079 0.000 0.773 103 S HN 0.079 nan 8.310 nan 0.000 0.504 104 V N 1.235 121.185 119.914 0.059 0.000 2.283 104 V HA -0.053 4.070 4.120 0.004 0.000 0.243 104 V C 2.141 178.271 176.094 0.060 0.000 1.039 104 V CA 1.224 63.550 62.300 0.044 0.000 1.016 104 V CB -0.575 31.257 31.823 0.016 0.000 0.650 104 V HN 0.379 nan 8.190 nan 0.000 0.449 105 L N 0.322 121.588 121.223 0.071 0.000 2.275 105 L HA -0.070 4.272 4.340 0.004 0.000 0.215 105 L C 2.231 179.160 176.870 0.099 0.000 1.119 105 L CA 1.677 56.577 54.840 0.100 0.000 0.790 105 L CB -0.753 41.388 42.059 0.137 0.000 0.919 105 L HN 0.366 nan 8.230 nan 0.000 0.443 106 E N -1.107 119.149 120.200 0.093 0.000 2.472 106 E HA -0.148 4.204 4.350 0.004 0.000 0.200 106 E C 1.420 178.044 176.600 0.041 0.000 1.046 106 E CA 1.131 57.559 56.400 0.047 0.000 0.871 106 E CB -0.124 29.598 29.700 0.037 0.000 0.806 106 E HN 0.674 nan 8.360 nan 0.000 0.533 107 T N -1.012 113.578 114.554 0.059 0.000 3.169 107 T HA 0.090 4.443 4.350 0.004 0.000 0.250 107 T C 0.422 175.171 174.700 0.082 0.000 1.111 107 T CA -0.274 61.865 62.100 0.064 0.000 1.010 107 T CB -0.071 68.839 68.868 0.070 0.000 0.984 107 T HN -0.084 nan 8.240 nan 0.000 0.537 108 L N 3.508 124.780 121.223 0.082 0.000 2.264 108 L HA 0.571 4.914 4.340 0.004 0.000 0.289 108 L C 0.180 177.088 176.870 0.063 0.000 1.044 108 L CA -0.176 54.728 54.840 0.107 0.000 0.807 108 L CB 1.292 43.432 42.059 0.135 0.000 1.192 108 L HN 0.345 nan 8.230 nan 0.000 0.425 109 T N 2.030 116.635 114.554 0.085 0.000 2.944 109 T HA 0.557 4.909 4.350 0.004 0.000 0.284 109 T C -1.981 172.755 174.700 0.060 0.000 1.010 109 T CA -1.831 60.300 62.100 0.053 0.000 1.025 109 T CB 1.397 70.300 68.868 0.059 0.000 1.079 109 T HN 0.462 nan 8.240 nan 0.000 0.516 110 P HA -0.115 nan 4.420 nan 0.000 0.216 110 P C 1.825 179.159 177.300 0.056 0.000 1.150 110 P CA 1.385 64.508 63.100 0.039 0.000 0.837 110 P CB -0.130 31.576 31.700 0.009 0.000 0.786 111 S N -0.661 115.074 115.700 0.058 0.000 2.406 111 S HA -0.126 4.347 4.470 0.004 0.000 0.228 111 S C 1.855 176.522 174.600 0.112 0.000 1.020 111 S CA 0.906 59.144 58.200 0.064 0.000 0.965 111 S CB -1.058 62.175 63.200 0.055 0.000 0.798 111 S HN 0.222 nan 8.310 nan 0.000 0.488 112 E N 0.139 120.434 120.200 0.157 0.000 2.047 112 E HA -0.100 4.253 4.350 0.004 0.000 0.191 112 E C 1.870 178.574 176.600 0.173 0.000 0.987 112 E CA 1.202 57.766 56.400 0.272 0.000 0.799 112 E CB -0.322 29.559 29.700 0.302 0.000 0.752 112 E HN 0.591 nan 8.360 nan 0.000 0.449 113 Y N 1.050 121.271 120.300 -0.131 0.000 2.181 113 Y HA -0.199 4.354 4.550 0.005 0.000 0.288 113 Y C 2.104 177.645 175.900 -0.598 0.000 1.146 113 Y CA 1.225 59.005 58.100 -0.533 0.000 1.164 113 Y CB -0.072 38.152 38.460 -0.394 0.000 0.982 113 Y HN -0.001 nan 8.280 nan 0.000 0.515 114 M N -0.306 119.134 119.600 -0.267 0.000 2.346 114 M HA -0.140 4.342 4.480 0.004 0.000 0.263 114 M C 2.348 178.516 176.300 -0.220 0.000 1.064 114 M CA 1.293 56.429 55.300 -0.272 0.000 1.083 114 M CB -1.985 30.552 32.600 -0.105 0.000 1.399 114 M HN 0.424 nan 8.290 nan 0.000 0.435 115 G N -0.264 108.488 108.800 -0.080 0.000 2.450 115 G HA2 -0.207 3.756 3.960 0.004 0.000 0.220 115 G HA3 -0.207 3.756 3.960 0.004 0.000 0.220 115 G C 1.084 176.053 174.900 0.116 0.000 1.130 115 G CA 1.045 46.255 45.100 0.183 0.000 0.760 115 G HN 0.602 nan 8.290 nan 0.000 0.557 116 F N -2.451 117.312 119.950 -0.311 0.000 2.856 116 F HA 0.499 5.029 4.527 0.004 0.000 0.338 116 F C 1.725 177.245 175.800 -0.467 0.000 1.100 116 F CA -0.443 57.352 58.000 -0.341 0.000 1.150 116 F CB 0.115 38.881 39.000 -0.389 0.000 1.101 116 F HN -0.051 nan 8.300 nan 0.000 0.548 117 R N 1.950 121.784 120.500 -1.111 0.000 2.117 117 R HA -0.218 4.124 4.340 0.004 0.000 0.243 117 R C 1.430 177.448 176.300 -0.469 0.000 1.143 117 R CA 2.573 58.019 56.100 -1.089 0.000 0.968 117 R CB -0.594 28.950 30.300 -1.260 0.000 0.863 117 R HN 0.557 nan 8.270 nan 0.000 0.444 118 D N -0.116 120.095 120.400 -0.315 0.000 2.263 118 D HA -0.139 4.504 4.640 0.004 0.000 0.208 118 D C 1.762 178.001 176.300 -0.102 0.000 0.971 118 D CA 1.128 55.026 54.000 -0.170 0.000 0.867 118 D CB -0.396 40.330 40.800 -0.124 0.000 0.929 118 D HN 0.296 nan 8.370 nan 0.000 0.492 119 V N -1.623 118.242 119.914 -0.080 0.000 3.141 119 V HA 0.028 4.150 4.120 0.004 0.000 0.265 119 V C 2.069 178.159 176.094 -0.007 0.000 1.126 119 V CA 0.699 62.986 62.300 -0.022 0.000 1.141 119 V CB -0.889 30.945 31.823 0.018 0.000 0.743 119 V HN 0.218 nan 8.190 nan 0.000 0.492 120 L N 0.922 122.129 121.223 -0.028 0.000 2.313 120 L HA 0.355 4.698 4.340 0.004 0.000 0.214 120 L C 2.132 179.010 176.870 0.015 0.000 1.119 120 L CA 0.794 55.648 54.840 0.023 0.000 0.809 120 L CB -1.153 40.928 42.059 0.037 0.000 0.933 120 L HN 0.612 nan 8.230 nan 0.000 0.449 121 G N 1.191 109.981 108.800 -0.018 0.000 2.622 121 G HA2 -0.333 3.630 3.960 0.004 0.000 0.307 121 G HA3 -0.333 3.630 3.960 0.004 0.000 0.307 121 G C -1.687 173.205 174.900 -0.013 0.000 1.226 121 G CA 0.398 45.486 45.100 -0.020 0.000 0.997 121 G HN 0.272 nan 8.290 nan 0.000 0.551 122 P HA 0.222 nan 4.420 nan 0.000 0.255 122 P C 0.894 178.200 177.300 0.010 0.000 1.248 122 P CA 0.913 64.004 63.100 -0.016 0.000 0.807 122 P CB 0.073 31.752 31.700 -0.035 0.000 1.150 123 S N -0.482 115.238 115.700 0.033 0.000 2.560 123 S HA 0.388 4.861 4.470 0.004 0.000 0.284 123 S C 0.260 174.935 174.600 0.125 0.000 1.327 123 S CA -0.098 58.145 58.200 0.072 0.000 1.055 123 S CB 0.189 63.445 63.200 0.093 0.000 0.868 123 S HN 0.130 nan 8.310 nan 0.000 0.506 124 S N 1.209 117.000 115.700 0.152 0.000 2.565 124 S HA 0.575 5.048 4.470 0.004 0.000 0.274 124 S C 0.905 175.637 174.600 0.220 0.000 1.144 124 S CA -0.259 58.060 58.200 0.199 0.000 0.849 124 S CB 0.679 63.989 63.200 0.185 0.000 1.103 124 S HN 1.168 nan 8.310 nan 0.000 0.455 125 G N 1.453 110.388 108.800 0.225 0.000 2.470 125 G HA2 -0.095 3.868 3.960 0.004 0.000 0.220 125 G HA3 -0.095 3.868 3.960 0.004 0.000 0.220 125 G C 1.039 176.052 174.900 0.188 0.000 1.121 125 G CA 0.822 46.028 45.100 0.176 0.000 0.766 125 G HN 0.743 nan 8.290 nan 0.000 0.553 126 F N 1.135 121.152 119.950 0.112 0.000 2.307 126 F HA -0.088 4.442 4.527 0.005 0.000 0.301 126 F C 2.453 178.343 175.800 0.151 0.000 1.076 126 F CA 1.470 59.558 58.000 0.146 0.000 1.383 126 F CB 0.192 39.276 39.000 0.140 0.000 1.055 126 F HN 0.247 nan 8.300 nan 0.000 0.526 127 Q N -0.458 119.460 119.800 0.196 0.000 2.246 127 Q HA 0.096 4.438 4.340 0.004 0.000 0.202 127 Q C 0.600 176.801 176.000 0.336 0.000 0.883 127 Q CA -0.077 55.780 55.803 0.089 0.000 0.952 127 Q CB 0.366 29.158 28.738 0.090 0.000 1.078 127 Q HN 0.166 nan 8.270 nan 0.000 0.493 128 S N 0.790 116.670 115.700 0.301 0.000 2.465 128 S HA 0.045 4.518 4.470 0.004 0.000 0.280 128 S C 0.902 175.695 174.600 0.323 0.000 1.232 128 S CA -0.468 57.907 58.200 0.291 0.000 1.066 128 S CB 0.440 63.760 63.200 0.200 0.000 0.929 128 S HN 0.407 nan 8.310 nan 0.000 0.494 129 L N 6.064 127.399 121.223 0.186 0.000 2.027 129 L HA -0.056 4.286 4.340 0.004 0.000 0.206 129 L C 2.378 179.156 176.870 -0.153 0.000 1.074 129 L CA 1.871 56.552 54.840 -0.265 0.000 0.745 129 L CB -0.835 41.036 42.059 -0.314 0.000 0.898 129 L HN 0.827 nan 8.230 nan 0.000 0.433 130 Q N -1.877 117.895 119.800 -0.045 0.000 2.170 130 Q HA -0.254 4.088 4.340 0.004 0.000 0.203 130 Q C 2.147 178.165 176.000 0.029 0.000 0.976 130 Q CA 1.923 57.702 55.803 -0.040 0.000 0.858 130 Q CB -0.386 28.322 28.738 -0.051 0.000 0.907 130 Q HN 0.649 nan 8.270 nan 0.000 0.433 131 Y N 1.099 121.375 120.300 -0.041 0.000 2.181 131 Y HA -0.236 4.317 4.550 0.005 0.000 0.288 131 Y C 2.381 178.258 175.900 -0.039 0.000 1.146 131 Y CA 1.557 59.633 58.100 -0.041 0.000 1.164 131 Y CB 0.087 38.526 38.460 -0.036 0.000 0.982 131 Y HN -0.107 nan 8.280 nan 0.000 0.515 132 R N -0.450 120.017 120.500 -0.056 0.000 2.092 132 R HA -0.184 4.159 4.340 0.004 0.000 0.231 132 R C 2.137 178.103 176.300 -0.557 0.000 1.119 132 R CA 1.814 57.705 56.100 -0.348 0.000 0.970 132 R CB -1.454 28.609 30.300 -0.395 0.000 0.864 132 R HN 0.579 nan 8.270 nan 0.000 0.440 133 Y N 0.133 120.156 120.300 -0.462 0.000 2.114 133 Y HA -0.264 4.289 4.550 0.004 0.000 0.282 133 Y C 1.762 177.546 175.900 -0.194 0.000 1.165 133 Y CA 1.862 59.773 58.100 -0.314 0.000 1.148 133 Y CB -0.059 38.271 38.460 -0.218 0.000 0.972 133 Y HN -0.003 nan 8.280 nan 0.000 0.504 134 I N 0.410 120.981 120.570 0.002 0.000 2.202 134 I HA -0.258 3.915 4.170 0.004 0.000 0.242 134 I C 2.314 178.299 176.117 -0.221 0.000 1.091 134 I CA 1.497 62.750 61.300 -0.079 0.000 1.368 134 I CB -1.367 36.586 38.000 -0.079 0.000 1.058 134 I HN 0.358 nan 8.210 nan 0.000 0.410 135 E N 0.479 120.512 120.200 -0.278 0.000 2.114 135 E HA -0.242 4.111 4.350 0.004 0.000 0.199 135 E C 2.241 178.930 176.600 0.147 0.000 1.008 135 E CA 1.459 57.789 56.400 -0.117 0.000 0.810 135 E CB -0.260 29.413 29.700 -0.044 0.000 0.739 135 E HN 0.334 nan 8.360 nan 0.000 0.456 136 F N 0.422 120.279 119.950 -0.155 0.000 2.113 136 F HA -0.143 4.387 4.527 0.004 0.000 0.297 136 F C 2.380 178.080 175.800 -0.167 0.000 1.103 136 F CA 0.466 58.383 58.000 -0.138 0.000 1.248 136 F CB -1.048 37.834 39.000 -0.197 0.000 0.999 136 F HN 0.048 nan 8.300 nan 0.000 0.475 137 L N -0.028 121.159 121.223 -0.060 0.000 2.083 137 L HA -0.155 4.187 4.340 0.004 0.000 0.209 137 L C 2.070 178.890 176.870 -0.084 0.000 1.083 137 L CA 1.600 56.366 54.840 -0.123 0.000 0.752 137 L CB -0.959 41.005 42.059 -0.157 0.000 0.899 137 L HN 0.092 nan 8.230 nan 0.000 0.433 138 L N -1.690 119.428 121.223 -0.174 0.000 2.395 138 L HA 0.104 4.446 4.340 0.004 0.000 0.218 138 L C 1.693 178.562 176.870 -0.000 0.000 1.130 138 L CA 0.829 55.493 54.840 -0.293 0.000 0.826 138 L CB -0.392 41.016 42.059 -1.085 0.000 0.941 138 L HN 0.541 nan 8.230 nan 0.000 0.451 139 G N -0.709 108.163 108.800 0.120 0.000 2.421 139 G HA2 -0.244 3.719 3.960 0.004 0.000 0.188 139 G HA3 -0.244 3.719 3.960 0.004 0.000 0.188 139 G C 0.286 175.289 174.900 0.172 0.000 1.001 139 G CA -0.156 45.067 45.100 0.205 0.000 0.693 139 G HN 0.252 nan 8.290 nan 0.000 0.479 140 N N 1.728 120.560 118.700 0.220 0.000 2.971 140 N HA 0.272 5.015 4.740 0.004 0.000 0.294 140 N C 0.134 175.685 175.510 0.068 0.000 1.210 140 N CA 0.254 53.362 53.050 0.097 0.000 1.157 140 N CB -0.352 38.160 38.487 0.041 0.000 1.450 140 N HN 0.440 nan 8.380 nan 0.000 0.527 141 K N 1.381 121.704 120.400 -0.129 0.000 2.276 141 K HA 0.211 4.534 4.320 0.004 0.000 0.283 141 K C -0.416 176.021 176.600 -0.271 0.000 1.044 141 K CA -0.488 55.474 56.287 -0.542 0.000 0.944 141 K CB 0.599 32.776 32.500 -0.537 0.000 1.012 141 K HN 0.234 nan 8.250 nan 0.000 0.472 142 N N 4.027 122.583 118.700 -0.241 0.000 2.640 142 N HA 0.220 4.963 4.740 0.004 0.000 0.262 142 N C -2.489 173.095 175.510 0.122 0.000 1.174 142 N CA -2.126 50.954 53.050 0.050 0.000 0.791 142 N CB 1.439 40.051 38.487 0.209 0.000 1.279 142 N HN 0.162 nan 8.380 nan 0.000 0.535 143 P HA -0.114 nan 4.420 nan 0.000 0.220 143 P C 0.938 178.338 177.300 0.167 0.000 1.144 143 P CA 1.125 64.285 63.100 0.099 0.000 0.800 143 P CB 0.419 32.148 31.700 0.048 0.000 0.772 144 Q N -1.665 118.238 119.800 0.171 0.000 2.364 144 Q HA -0.095 4.248 4.340 0.004 0.000 0.209 144 Q C 1.662 177.807 176.000 0.242 0.000 0.977 144 Q CA 0.939 56.856 55.803 0.190 0.000 0.885 144 Q CB -0.319 28.533 28.738 0.191 0.000 0.941 144 Q HN 0.274 nan 8.270 nan 0.000 0.464 145 M N -0.282 119.498 119.600 0.301 0.000 2.506 145 M HA -0.032 4.451 4.480 0.004 0.000 0.260 145 M C 1.840 178.349 176.300 0.348 0.000 1.104 145 M CA 0.856 56.347 55.300 0.318 0.000 1.112 145 M CB -0.386 32.429 32.600 0.358 0.000 1.401 145 M HN 0.261 nan 8.290 nan 0.000 0.473 146 L N 0.475 121.892 121.223 0.323 0.000 2.042 146 L HA -0.274 4.069 4.340 0.004 0.000 0.210 146 L C 2.694 179.719 176.870 0.258 0.000 1.076 146 L CA 1.537 56.557 54.840 0.299 0.000 0.749 146 L CB -0.903 41.287 42.059 0.218 0.000 0.893 146 L HN 0.428 nan 8.230 nan 0.000 0.432 147 Q N -0.080 119.838 119.800 0.196 0.000 2.181 147 Q HA -0.173 4.169 4.340 0.004 0.000 0.205 147 Q C 2.043 178.123 176.000 0.134 0.000 0.980 147 Q CA 1.873 57.767 55.803 0.151 0.000 0.862 147 Q CB -0.697 28.118 28.738 0.128 0.000 0.905 147 Q HN 0.374 nan 8.270 nan 0.000 0.429 148 V N 0.312 120.290 119.914 0.107 0.000 2.469 148 V HA -0.193 3.930 4.120 0.004 0.000 0.251 148 V C 1.118 177.092 176.094 -0.200 0.000 1.064 148 V CA 1.488 63.748 62.300 -0.068 0.000 1.066 148 V CB -0.587 31.098 31.823 -0.230 0.000 0.667 148 V HN 0.331 nan 8.190 nan 0.000 0.461 149 F N -0.291 119.735 119.950 0.127 0.000 2.730 149 F HA 0.519 5.049 4.527 0.005 0.000 0.295 149 F C 1.776 177.518 175.800 -0.097 0.000 1.143 149 F CA 0.308 58.299 58.000 -0.015 0.000 1.367 149 F CB -0.491 38.457 39.000 -0.086 0.000 0.970 149 F HN 0.004 nan 8.300 nan 0.000 0.514 150 A N -0.037 122.870 122.820 0.145 0.000 2.019 150 A HA -0.226 4.097 4.320 0.004 0.000 0.219 150 A C 1.923 179.560 177.584 0.089 0.000 1.164 150 A CA 1.617 53.719 52.037 0.109 0.000 0.644 150 A CB -1.157 17.917 19.000 0.122 0.000 0.805 150 A HN 0.670 nan 8.150 nan 0.000 0.449 151 Y N -1.100 119.252 120.300 0.086 0.000 2.509 151 Y HA 0.193 4.746 4.550 0.005 0.000 0.293 151 Y C 0.383 176.336 175.900 0.089 0.000 1.133 151 Y CA 0.434 58.578 58.100 0.072 0.000 1.283 151 Y CB -0.096 38.397 38.460 0.055 0.000 1.001 151 Y HN 0.226 nan 8.280 nan 0.000 0.555 152 D N 0.920 120.944 120.400 -0.628 0.000 2.404 152 D HA 0.280 4.923 4.640 0.004 0.000 0.267 152 D C -2.265 173.924 176.300 -0.185 0.000 1.194 152 D CA -2.841 50.896 54.000 -0.438 0.000 0.910 152 D CB 1.448 41.846 40.800 -0.669 0.000 1.090 152 D HN -0.043 nan 8.370 nan 0.000 0.511 153 P HA -0.098 nan 4.420 nan 0.000 0.216 153 P C 1.126 178.406 177.300 -0.034 0.000 1.150 153 P CA 1.244 64.325 63.100 -0.031 0.000 0.837 153 P CB 0.333 32.030 31.700 -0.006 0.000 0.786 154 A N -0.330 122.464 122.820 -0.043 0.000 1.898 154 A HA -0.035 4.288 4.320 0.004 0.000 0.216 154 A C 2.465 180.014 177.584 -0.058 0.000 1.181 154 A CA 1.984 53.998 52.037 -0.039 0.000 0.620 154 A CB -1.775 17.205 19.000 -0.034 0.000 0.819 154 A HN 0.282 nan 8.150 nan 0.000 0.442 155 G N -1.168 107.576 108.800 -0.093 0.000 2.394 155 G HA2 -0.205 3.758 3.960 0.004 0.000 0.215 155 G HA3 -0.205 3.758 3.960 0.004 0.000 0.215 155 G C 1.594 176.400 174.900 -0.157 0.000 1.165 155 G CA 0.934 45.950 45.100 -0.139 0.000 0.784 155 G HN 0.581 nan 8.290 nan 0.000 0.535 156 Q N 0.125 119.863 119.800 -0.103 0.000 2.112 156 Q HA -0.139 4.203 4.340 0.004 0.000 0.206 156 Q C 2.804 178.798 176.000 -0.010 0.000 0.987 156 Q CA 1.667 57.451 55.803 -0.032 0.000 0.858 156 Q CB -0.290 28.471 28.738 0.039 0.000 0.905 156 Q HN 0.429 nan 8.270 nan 0.000 0.420 157 A N 0.688 123.502 122.820 -0.009 0.000 1.902 157 A HA -0.202 4.120 4.320 0.004 0.000 0.217 157 A C 2.009 179.605 177.584 0.019 0.000 1.181 157 A CA 1.591 53.635 52.037 0.011 0.000 0.623 157 A CB -0.427 18.577 19.000 0.006 0.000 0.818 157 A HN 0.344 nan 8.150 nan 0.000 0.443 158 R N -1.287 119.216 120.500 0.004 0.000 2.115 158 R HA -0.025 4.318 4.340 0.004 0.000 0.230 158 R C 1.988 178.341 176.300 0.088 0.000 1.111 158 R CA 1.097 57.226 56.100 0.049 0.000 0.976 158 R CB -0.410 29.905 30.300 0.024 0.000 0.870 158 R HN 0.449 nan 8.270 nan 0.000 0.445 159 L N 0.985 122.215 121.223 0.012 0.000 2.056 159 L HA -0.107 4.236 4.340 0.004 0.000 0.207 159 L C 2.280 179.227 176.870 0.128 0.000 1.078 159 L CA 1.713 56.555 54.840 0.004 0.000 0.749 159 L CB -0.406 41.566 42.059 -0.145 0.000 0.901 159 L HN 0.022 nan 8.230 nan 0.000 0.433 160 R N -0.623 119.937 120.500 0.100 0.000 2.120 160 R HA -0.210 4.132 4.340 0.004 0.000 0.234 160 R C 2.269 178.615 176.300 0.077 0.000 1.123 160 R CA 1.667 57.830 56.100 0.105 0.000 0.975 160 R CB -0.180 30.166 30.300 0.077 0.000 0.866 160 R HN 0.586 nan 8.270 nan 0.000 0.446 161 E N -0.258 119.978 120.200 0.061 0.000 2.047 161 E HA -0.160 4.193 4.350 0.004 0.000 0.191 161 E C 1.846 178.452 176.600 0.011 0.000 0.987 161 E CA 1.249 57.674 56.400 0.042 0.000 0.799 161 E CB -0.018 29.711 29.700 0.048 0.000 0.752 161 E HN 0.231 nan 8.360 nan 0.000 0.449 162 V N 0.902 120.800 119.914 -0.028 0.000 2.515 162 V HA -0.192 3.931 4.120 0.004 0.000 0.250 162 V C 2.334 178.403 176.094 -0.041 0.000 1.058 162 V CA 1.450 63.669 62.300 -0.134 0.000 1.064 162 V CB -0.267 31.252 31.823 -0.507 0.000 0.675 162 V HN 0.361 nan 8.190 nan 0.000 0.461 163 L N 0.563 121.816 121.223 0.050 0.000 2.079 163 L HA -0.170 4.172 4.340 0.004 0.000 0.210 163 L C 2.270 179.140 176.870 0.000 0.000 1.081 163 L CA 2.234 57.054 54.840 -0.033 0.000 0.752 163 L CB -0.608 41.456 42.059 0.009 0.000 0.896 163 L HN 0.448 nan 8.230 nan 0.000 0.433 164 E N -0.701 119.525 120.200 0.042 0.000 2.479 164 E HA 0.233 4.585 4.350 0.004 0.000 0.193 164 E C 0.430 177.098 176.600 0.113 0.000 1.049 164 E CA 0.214 56.673 56.400 0.099 0.000 0.870 164 E CB 0.173 29.924 29.700 0.084 0.000 0.944 164 E HN 0.530 nan 8.360 nan 0.000 0.492 165 A N 2.061 124.880 122.820 -0.001 0.000 2.306 165 A HA 0.499 4.822 4.320 0.004 0.000 0.330 165 A C -2.544 174.876 177.584 -0.275 0.000 1.146 165 A CA -1.799 50.144 52.037 -0.157 0.000 0.827 165 A CB 0.491 19.404 19.000 -0.145 0.000 1.178 165 A HN -0.168 nan 8.150 nan 0.000 0.490 166 P HA 0.068 nan 4.420 nan 0.000 0.266 166 P C 0.308 177.454 177.300 -0.256 0.000 1.193 166 P CA 0.240 62.916 63.100 -0.707 0.000 0.770 166 P CB 0.542 31.609 31.700 -1.055 0.000 0.836 167 S N 2.605 118.263 115.700 -0.070 0.000 2.617 167 S HA 0.067 4.540 4.470 0.004 0.000 0.259 167 S C 1.194 175.800 174.600 0.011 0.000 1.301 167 S CA -0.453 57.756 58.200 0.016 0.000 0.984 167 S CB -0.099 63.190 63.200 0.148 0.000 0.954 167 S HN 0.360 nan 8.310 nan 0.000 0.572 168 L N 0.382 121.632 121.223 0.046 0.000 2.079 168 L HA -0.046 4.297 4.340 0.004 0.000 0.210 168 L C 2.191 179.129 176.870 0.113 0.000 1.081 168 L CA 1.926 56.788 54.840 0.037 0.000 0.752 168 L CB -1.311 40.759 42.059 0.018 0.000 0.896 168 L HN 0.846 nan 8.230 nan 0.000 0.433 169 Y N 0.742 121.082 120.300 0.066 0.000 2.181 169 Y HA -0.205 4.348 4.550 0.005 0.000 0.288 169 Y C 2.446 178.384 175.900 0.064 0.000 1.146 169 Y CA 2.116 60.256 58.100 0.068 0.000 1.164 169 Y CB -0.268 38.335 38.460 0.238 0.000 0.982 169 Y HN 0.413 nan 8.280 nan 0.000 0.515 170 E N -0.555 119.667 120.200 0.037 0.000 2.152 170 E HA -0.160 4.193 4.350 0.004 0.000 0.192 170 E C 2.037 178.579 176.600 -0.097 0.000 0.983 170 E CA 0.983 57.350 56.400 -0.055 0.000 0.818 170 E CB 0.001 29.759 29.700 0.096 0.000 0.758 170 E HN 0.421 nan 8.360 nan 0.000 0.467 171 E N 0.299 120.452 120.200 -0.078 0.000 2.110 171 E HA -0.179 4.174 4.350 0.004 0.000 0.193 171 E C 1.821 178.452 176.600 0.052 0.000 0.988 171 E CA 0.665 57.034 56.400 -0.052 0.000 0.804 171 E CB -0.231 29.433 29.700 -0.061 0.000 0.745 171 E HN 0.229 nan 8.360 nan 0.000 0.458 172 F N 1.647 121.529 119.950 -0.113 0.000 2.102 172 F HA -0.126 4.404 4.527 0.004 0.000 0.298 172 F C 2.120 177.872 175.800 -0.080 0.000 1.105 172 F CA 1.030 58.979 58.000 -0.086 0.000 1.239 172 F CB -0.479 38.438 39.000 -0.139 0.000 0.991 172 F HN -0.091 nan 8.300 nan 0.000 0.474 173 L N -0.118 120.880 121.223 -0.376 0.000 2.079 173 L HA -0.226 4.117 4.340 0.004 0.000 0.210 173 L C 2.626 179.315 176.870 -0.301 0.000 1.081 173 L CA 1.521 56.051 54.840 -0.516 0.000 0.752 173 L CB -0.695 40.992 42.059 -0.621 0.000 0.896 173 L HN 0.083 nan 8.230 nan 0.000 0.433 174 R N -1.140 119.279 120.500 -0.135 0.000 2.092 174 R HA -0.195 4.148 4.340 0.004 0.000 0.231 174 R C 2.304 178.588 176.300 -0.027 0.000 1.119 174 R CA 1.454 57.526 56.100 -0.047 0.000 0.970 174 R CB -0.546 29.750 30.300 -0.006 0.000 0.864 174 R HN 0.266 nan 8.270 nan 0.000 0.440 175 Y N 1.902 122.151 120.300 -0.085 0.000 2.128 175 Y HA -0.232 4.320 4.550 0.004 0.000 0.284 175 Y C 1.878 177.793 175.900 0.026 0.000 1.154 175 Y CA 1.557 59.666 58.100 0.015 0.000 1.149 175 Y CB -0.370 38.124 38.460 0.058 0.000 0.976 175 Y HN -0.067 nan 8.280 nan 0.000 0.505 176 L N -0.130 120.895 121.223 -0.330 0.000 2.079 176 L HA -0.236 4.107 4.340 0.004 0.000 0.210 176 L C 2.819 179.596 176.870 -0.156 0.000 1.081 176 L CA 1.185 55.787 54.840 -0.396 0.000 0.752 176 L CB -1.086 40.564 42.059 -0.682 0.000 0.896 176 L HN 0.376 nan 8.230 nan 0.000 0.433 177 A N 0.100 122.813 122.820 -0.179 0.000 1.902 177 A HA -0.193 4.130 4.320 0.004 0.000 0.217 177 A C 2.361 179.845 177.584 -0.167 0.000 1.181 177 A CA 1.360 53.321 52.037 -0.127 0.000 0.623 177 A CB -0.473 18.474 19.000 -0.088 0.000 0.818 177 A HN 0.324 nan 8.150 nan 0.000 0.443 178 R N -2.048 118.310 120.500 -0.237 0.000 2.237 178 R HA -0.042 4.301 4.340 0.004 0.000 0.219 178 R C 0.071 175.936 176.300 -0.724 0.000 1.080 178 R CA 0.952 56.790 56.100 -0.437 0.000 0.995 178 R CB -0.206 29.811 30.300 -0.473 0.000 0.875 178 R HN 0.573 nan 8.270 nan 0.000 0.462 179 F N -0.961 118.839 119.950 -0.250 0.000 2.735 179 F HA 0.306 4.835 4.527 0.003 0.000 0.304 179 F C 1.197 176.861 175.800 -0.227 0.000 1.119 179 F CA 0.113 57.980 58.000 -0.221 0.000 1.280 179 F CB 1.308 40.139 39.000 -0.282 0.000 0.994 179 F HN 0.090 nan 8.300 nan 0.000 0.520 180 G N -0.368 108.357 108.800 -0.125 0.000 2.175 180 G HA2 -0.285 3.678 3.960 0.004 0.000 0.244 180 G HA3 -0.285 3.678 3.960 0.004 0.000 0.244 180 G C 0.070 174.829 174.900 -0.235 0.000 0.982 180 G CA -0.367 44.632 45.100 -0.169 0.000 0.641 180 G HN 0.459 nan 8.290 nan 0.000 0.527 181 H N 0.244 119.214 119.070 -0.167 0.000 2.771 181 H HA 0.514 5.073 4.556 0.004 0.000 0.364 181 H C 1.089 176.297 175.328 -0.199 0.000 1.133 181 H CA 0.729 56.641 56.048 -0.228 0.000 1.423 181 H CB 1.092 30.656 29.762 -0.330 0.000 1.425 181 H HN 0.444 nan 8.280 nan 0.000 0.606 182 A N 4.376 127.148 122.820 -0.080 0.000 3.077 182 A HA 0.136 4.459 4.320 0.004 0.000 0.255 182 A C -0.238 177.298 177.584 -0.079 0.000 1.728 182 A CA -0.294 51.696 52.037 -0.079 0.000 1.383 182 A CB -1.047 17.910 19.000 -0.072 0.000 1.097 182 A HN 0.382 nan 8.150 nan 0.000 0.634 183 I N 1.700 122.224 120.570 -0.076 0.000 2.371 183 I HA 0.249 4.422 4.170 0.004 0.000 0.290 183 I C -2.048 174.112 176.117 0.071 0.000 1.028 183 I CA -2.485 58.782 61.300 -0.055 0.000 1.345 183 I CB 0.497 38.431 38.000 -0.110 0.000 1.407 183 I HN 0.222 nan 8.210 nan 0.000 0.501 184 P HA 0.050 nan 4.420 nan 0.000 0.268 184 P C 0.602 177.987 177.300 0.142 0.000 1.208 184 P CA -0.176 63.023 63.100 0.165 0.000 0.777 184 P CB 0.665 32.486 31.700 0.202 0.000 0.875 185 Q N 1.882 121.701 119.800 0.032 0.000 2.226 185 Q HA -0.250 4.093 4.340 0.004 0.000 0.204 185 Q C 1.964 177.933 176.000 -0.053 0.000 0.975 185 Q CA 1.900 57.703 55.803 -0.000 0.000 0.866 185 Q CB -0.517 28.206 28.738 -0.025 0.000 0.915 185 Q HN 0.559 nan 8.270 nan 0.000 0.440 186 Q N -1.665 118.033 119.800 -0.170 0.000 2.297 186 Q HA -0.205 4.138 4.340 0.004 0.000 0.208 186 Q C 0.872 176.660 176.000 -0.353 0.000 0.981 186 Q CA 1.546 57.155 55.803 -0.323 0.000 0.876 186 Q CB -0.523 27.940 28.738 -0.458 0.000 0.921 186 Q HN 0.498 nan 8.270 nan 0.000 0.446 187 Y N 1.196 121.512 120.300 0.025 0.000 2.578 187 Y HA 0.028 4.581 4.550 0.004 0.000 0.297 187 Y C 2.097 178.131 175.900 0.223 0.000 1.176 187 Y CA 0.530 58.713 58.100 0.138 0.000 1.315 187 Y CB 0.102 38.628 38.460 0.110 0.000 1.031 187 Y HN 0.194 nan 8.280 nan 0.000 0.524 188 Q N 0.085 120.002 119.800 0.195 0.000 2.212 188 Q HA 0.245 4.587 4.340 0.004 0.000 0.199 188 Q C 0.448 176.576 176.000 0.213 0.000 0.950 188 Q CA 0.917 56.826 55.803 0.178 0.000 0.863 188 Q CB 0.319 29.102 28.738 0.076 0.000 0.944 188 Q HN 0.314 nan 8.270 nan 0.000 0.465 189 A N 1.021 123.875 122.820 0.058 0.000 2.511 189 A HA 0.566 4.889 4.320 0.004 0.000 0.292 189 A C -0.785 176.581 177.584 -0.364 0.000 1.045 189 A CA -0.835 51.175 52.037 -0.046 0.000 0.870 189 A CB 1.103 20.102 19.000 -0.002 0.000 1.361 189 A HN 0.260 nan 8.150 nan 0.000 0.396 190 R N 0.985 121.003 120.500 -0.804 0.000 2.747 190 R HA 0.596 4.938 4.340 0.004 0.000 0.272 190 R C -1.658 174.059 176.300 -0.971 0.000 1.032 190 R CA -0.826 54.789 56.100 -0.808 0.000 0.896 190 R CB 0.786 30.594 30.300 -0.819 0.000 1.253 190 R HN 0.406 nan 8.270 nan 0.000 0.461 191 D N 0.818 120.883 120.400 -0.558 0.000 2.348 191 D HA 0.055 4.697 4.640 0.004 0.000 0.259 191 D C -0.048 176.064 176.300 -0.313 0.000 1.296 191 D CA -0.220 53.563 54.000 -0.362 0.000 0.931 191 D CB 0.098 40.787 40.800 -0.185 0.000 1.067 191 D HN 0.498 nan 8.370 nan 0.000 0.503 192 W N 1.754 123.049 121.300 -0.008 0.000 2.699 192 W HA -0.058 4.605 4.660 0.005 0.000 0.249 192 W C 2.459 178.957 176.519 -0.034 0.000 1.280 192 W CA 0.704 58.047 57.345 -0.002 0.000 1.345 192 W CB -0.301 29.160 29.460 0.002 0.000 1.128 192 W HN 0.450 nan 8.180 nan 0.000 0.642 193 T N -1.744 112.874 114.554 0.108 0.000 2.962 193 T HA 0.149 4.502 4.350 0.004 0.000 0.270 193 T C 1.073 175.752 174.700 -0.034 0.000 1.088 193 T CA 0.554 62.659 62.100 0.008 0.000 1.127 193 T CB -0.440 68.426 68.868 -0.003 0.000 0.883 193 T HN 0.006 nan 8.240 nan 0.000 0.493 194 A N 1.440 124.253 122.820 -0.011 0.000 2.366 194 A HA 0.738 5.061 4.320 0.004 0.000 0.272 194 A C 0.754 178.353 177.584 0.026 0.000 1.135 194 A CA -0.385 51.643 52.037 -0.015 0.000 0.804 194 A CB -0.123 18.857 19.000 -0.033 0.000 1.064 194 A HN 0.782 nan 8.150 nan 0.000 0.499 195 A N 2.040 124.868 122.820 0.014 0.000 2.531 195 A HA 0.370 4.693 4.320 0.004 0.000 0.236 195 A C 0.408 178.072 177.584 0.134 0.000 1.062 195 A CA 0.045 52.120 52.037 0.064 0.000 0.760 195 A CB -0.400 18.616 19.000 0.026 0.000 0.995 195 A HN 1.136 nan 8.150 nan 0.000 0.501 196 H N 0.892 120.047 119.070 0.142 0.000 2.928 196 H HA 0.327 4.886 4.556 0.005 0.000 0.338 196 H C -0.105 175.319 175.328 0.160 0.000 1.047 196 H CA 1.158 57.333 56.048 0.213 0.000 1.435 196 H CB 0.693 30.665 29.762 0.350 0.000 1.428 196 H HN 0.585 nan 8.280 nan 0.000 0.590 197 V N 5.094 124.725 119.914 -0.471 0.000 2.459 197 V HA 0.651 4.774 4.120 0.004 0.000 0.295 197 V C -0.129 175.716 176.094 -0.414 0.000 1.029 197 V CA -0.298 61.817 62.300 -0.308 0.000 0.874 197 V CB 0.672 32.406 31.823 -0.150 0.000 0.985 197 V HN 1.217 nan 8.190 nan 0.000 0.438 198 A N 4.793 127.548 122.820 -0.108 0.000 2.598 198 A HA 0.206 4.529 4.320 0.004 0.000 0.239 198 A C 0.109 177.734 177.584 0.068 0.000 1.032 198 A CA 0.919 52.995 52.037 0.065 0.000 0.760 198 A CB -0.221 18.834 19.000 0.092 0.000 0.946 198 A HN 1.017 nan 8.150 nan 0.000 0.512 199 D N 1.573 122.089 120.400 0.193 0.000 2.473 199 D HA 0.307 4.950 4.640 0.004 0.000 0.253 199 D C -0.075 176.342 176.300 0.196 0.000 1.233 199 D CA -0.526 53.591 54.000 0.195 0.000 0.908 199 D CB 0.972 41.962 40.800 0.318 0.000 1.170 199 D HN 0.398 nan 8.370 nan 0.000 0.558 200 D N 1.299 121.780 120.400 0.136 0.000 2.263 200 D HA -0.121 4.522 4.640 0.004 0.000 0.208 200 D C 1.880 178.249 176.300 0.115 0.000 0.971 200 D CA 1.187 55.260 54.000 0.121 0.000 0.867 200 D CB 0.042 40.893 40.800 0.085 0.000 0.929 200 D HN 0.582 nan 8.370 nan 0.000 0.492 201 T N -1.866 112.757 114.554 0.114 0.000 3.072 201 T HA 0.016 4.369 4.350 0.004 0.000 0.266 201 T C 1.953 176.699 174.700 0.077 0.000 1.127 201 T CA 0.240 62.393 62.100 0.088 0.000 1.107 201 T CB -0.263 68.655 68.868 0.083 0.000 0.910 201 T HN 0.143 nan 8.240 nan 0.000 0.513 202 L N -0.001 121.294 121.223 0.120 0.000 2.492 202 L HA 0.260 4.603 4.340 0.004 0.000 0.223 202 L C 2.985 179.925 176.870 0.117 0.000 1.132 202 L CA 0.187 55.070 54.840 0.071 0.000 0.850 202 L CB -0.424 41.747 42.059 0.188 0.000 0.966 202 L HN 0.231 nan 8.230 nan 0.000 0.454 203 R N 1.155 121.754 120.500 0.165 0.000 2.094 203 R HA -0.182 4.161 4.340 0.004 0.000 0.239 203 R C -0.514 175.860 176.300 0.123 0.000 1.137 203 R CA 1.920 58.130 56.100 0.183 0.000 0.943 203 R CB -1.042 29.341 30.300 0.138 0.000 0.850 203 R HN 0.199 nan 8.270 nan 0.000 0.433 204 P HA -0.102 nan 4.420 nan 0.000 0.218 204 P C 1.347 178.628 177.300 -0.032 0.000 1.149 204 P CA 0.922 64.035 63.100 0.022 0.000 0.817 204 P CB 0.034 31.736 31.700 0.003 0.000 0.785 205 V N -1.234 118.599 119.914 -0.134 0.000 2.261 205 V HA -0.238 3.885 4.120 0.004 0.000 0.246 205 V C 2.096 178.010 176.094 -0.300 0.000 1.047 205 V CA 1.920 64.029 62.300 -0.318 0.000 1.015 205 V CB -1.315 30.139 31.823 -0.614 0.000 0.642 205 V HN -0.015 nan 8.190 nan 0.000 0.446 206 F N 0.226 120.206 119.950 0.050 0.000 2.293 206 F HA 0.004 4.533 4.527 0.004 0.000 0.297 206 F C 2.364 178.298 175.800 0.224 0.000 1.089 206 F CA 0.806 58.896 58.000 0.150 0.000 1.377 206 F CB -0.644 38.485 39.000 0.214 0.000 1.051 206 F HN 0.194 nan 8.300 nan 0.000 0.511 207 E N 0.230 120.597 120.200 0.278 0.000 2.058 207 E HA -0.270 4.082 4.350 0.004 0.000 0.194 207 E C 2.317 179.018 176.600 0.168 0.000 0.997 207 E CA 1.309 57.833 56.400 0.207 0.000 0.801 207 E CB -0.267 29.509 29.700 0.126 0.000 0.746 207 E HN 0.293 nan 8.360 nan 0.000 0.450 208 R N 0.853 121.401 120.500 0.078 0.000 2.091 208 R HA -0.173 4.170 4.340 0.004 0.000 0.238 208 R C 2.288 178.601 176.300 0.021 0.000 1.136 208 R CA 1.331 57.446 56.100 0.025 0.000 0.959 208 R CB -0.222 30.026 30.300 -0.086 0.000 0.856 208 R HN 0.155 nan 8.270 nan 0.000 0.437 209 I N -0.476 120.075 120.570 -0.032 0.000 2.163 209 I HA -0.283 3.889 4.170 0.004 0.000 0.240 209 I C 1.698 177.855 176.117 0.067 0.000 1.081 209 I CA 1.361 62.651 61.300 -0.017 0.000 1.353 209 I CB -0.277 37.704 38.000 -0.032 0.000 1.054 209 I HN 0.211 nan 8.210 nan 0.000 0.407 210 Y N 0.753 121.126 120.300 0.122 0.000 2.439 210 Y HA -0.122 4.431 4.550 0.005 0.000 0.292 210 Y C 2.122 178.023 175.900 0.002 0.000 1.130 210 Y CA 0.929 59.061 58.100 0.053 0.000 1.254 210 Y CB -0.138 38.385 38.460 0.105 0.000 1.000 210 Y HN 0.215 nan 8.280 nan 0.000 0.554 211 E N -0.517 119.792 120.200 0.182 0.000 2.479 211 E HA 0.047 4.400 4.350 0.004 0.000 0.193 211 E C -0.156 176.502 176.600 0.096 0.000 1.049 211 E CA 0.122 56.595 56.400 0.122 0.000 0.870 211 E CB 0.191 29.962 29.700 0.118 0.000 0.944 211 E HN 0.376 nan 8.360 nan 0.000 0.492 212 N N 0.645 119.421 118.700 0.127 0.000 2.664 212 N HA 0.002 4.744 4.740 0.004 0.000 0.287 212 N C 0.498 176.039 175.510 0.053 0.000 1.869 212 N CA 0.184 53.300 53.050 0.111 0.000 0.832 212 N CB 1.260 39.880 38.487 0.220 0.000 1.293 212 N HN 0.058 nan 8.380 nan 0.000 0.498 213 T N -2.695 111.799 114.554 -0.101 0.000 2.867 213 T HA -0.101 4.252 4.350 0.004 0.000 0.268 213 T C 1.217 175.909 174.700 -0.014 0.000 1.057 213 T CA 1.178 63.134 62.100 -0.241 0.000 1.136 213 T CB 0.161 68.558 68.868 -0.786 0.000 0.874 213 T HN -0.065 nan 8.240 nan 0.000 0.466 214 D N 1.352 121.745 120.400 -0.013 0.000 2.104 214 D HA -0.075 4.568 4.640 0.004 0.000 0.194 214 D C 2.271 178.617 176.300 0.075 0.000 0.994 214 D CA 1.167 55.190 54.000 0.038 0.000 0.830 214 D CB -0.334 40.460 40.800 -0.011 0.000 0.959 214 D HN 0.472 nan 8.370 nan 0.000 0.452 215 R N -0.604 119.840 120.500 -0.093 0.000 2.066 215 R HA -0.111 4.232 4.340 0.004 0.000 0.232 215 R C 0.705 176.804 176.300 -0.335 0.000 1.131 215 R CA 0.986 56.900 56.100 -0.310 0.000 0.955 215 R CB -0.113 29.772 30.300 -0.692 0.000 0.851 215 R HN 0.174 nan 8.270 nan 0.000 0.432 216 Y N 1.183 121.534 120.300 0.085 0.000 2.897 216 Y HA 0.073 4.626 4.550 0.005 0.000 0.372 216 Y C 0.886 176.829 175.900 0.072 0.000 1.034 216 Y CA -1.210 56.914 58.100 0.041 0.000 1.627 216 Y CB -0.585 37.916 38.460 0.069 0.000 1.474 216 Y HN 0.308 nan 8.280 nan 0.000 0.517 217 W N 0.054 121.441 121.300 0.145 0.000 2.358 217 W HA -0.135 4.526 4.660 0.003 0.000 0.303 217 W C 1.078 177.702 176.519 0.175 0.000 1.208 217 W CA 0.892 58.346 57.345 0.181 0.000 1.274 217 W CB -0.717 28.808 29.460 0.108 0.000 1.138 217 W HN 0.180 nan 8.180 nan 0.000 0.515 218 R N 1.083 121.198 120.500 -0.642 0.000 2.080 218 R HA -0.167 4.176 4.340 0.004 0.000 0.236 218 R C 2.154 178.397 176.300 -0.094 0.000 1.137 218 R CA 2.403 58.183 56.100 -0.533 0.000 0.943 218 R CB -0.485 29.386 30.300 -0.715 0.000 0.846 218 R HN 0.156 nan 8.270 nan 0.000 0.431 219 E N -0.110 120.113 120.200 0.039 0.000 2.077 219 E HA -0.212 4.141 4.350 0.004 0.000 0.193 219 E C 1.669 178.371 176.600 0.170 0.000 0.989 219 E CA 1.132 57.647 56.400 0.192 0.000 0.800 219 E CB -0.345 29.432 29.700 0.128 0.000 0.746 219 E HN 0.325 nan 8.360 nan 0.000 0.452 220 Y N 1.657 121.947 120.300 -0.017 0.000 2.128 220 Y HA -0.278 4.274 4.550 0.004 0.000 0.284 220 Y C 2.423 178.271 175.900 -0.088 0.000 1.154 220 Y CA 1.704 59.721 58.100 -0.139 0.000 1.149 220 Y CB -0.783 37.632 38.460 -0.077 0.000 0.976 220 Y HN 0.119 nan 8.280 nan 0.000 0.505 221 S N -0.030 115.609 115.700 -0.102 0.000 2.368 221 S HA -0.221 4.251 4.470 0.004 0.000 0.225 221 S C 2.101 176.572 174.600 -0.215 0.000 1.030 221 S CA 1.645 59.730 58.200 -0.191 0.000 0.999 221 S CB -1.141 62.057 63.200 -0.003 0.000 0.844 221 S HN 0.520 nan 8.310 nan 0.000 0.459 222 L N 0.683 121.782 121.223 -0.207 0.000 2.056 222 L HA -0.079 4.263 4.340 0.004 0.000 0.207 222 L C 3.004 179.556 176.870 -0.529 0.000 1.078 222 L CA 1.075 55.677 54.840 -0.398 0.000 0.749 222 L CB -0.855 40.918 42.059 -0.476 0.000 0.901 222 L HN 0.445 nan 8.230 nan 0.000 0.433 223 C N -0.180 118.919 119.300 -0.336 0.000 2.413 223 C HA -0.151 4.311 4.460 0.004 0.000 0.276 223 C C 2.760 177.609 174.990 -0.236 0.000 1.236 223 C CA 0.651 59.521 59.018 -0.247 0.000 1.735 223 C CB -0.705 27.033 27.740 -0.003 0.000 2.031 223 C HN 0.499 nan 8.230 nan 0.000 0.474 224 E N 0.832 120.903 120.200 -0.215 0.000 2.150 224 E HA -0.140 4.212 4.350 0.004 0.000 0.193 224 E C 1.648 178.141 176.600 -0.178 0.000 0.985 224 E CA 1.106 57.397 56.400 -0.181 0.000 0.814 224 E CB -0.561 28.996 29.700 -0.239 0.000 0.752 224 E HN 0.623 nan 8.360 nan 0.000 0.466 225 D N 0.775 121.041 120.400 -0.223 0.000 2.104 225 D HA -0.127 4.516 4.640 0.004 0.000 0.194 225 D C 2.224 178.409 176.300 -0.192 0.000 0.994 225 D CA 0.717 54.601 54.000 -0.194 0.000 0.830 225 D CB -0.293 40.370 40.800 -0.228 0.000 0.959 225 D HN 0.163 nan 8.370 nan 0.000 0.452 226 L N 0.321 121.348 121.223 -0.327 0.000 2.046 226 L HA -0.146 4.196 4.340 0.004 0.000 0.208 226 L C 2.580 179.434 176.870 -0.027 0.000 1.077 226 L CA 0.599 55.212 54.840 -0.378 0.000 0.747 226 L CB -0.437 41.079 42.059 -0.905 0.000 0.896 226 L HN -0.049 nan 8.230 nan 0.000 0.432 227 V N -0.125 119.735 119.914 -0.090 0.000 2.332 227 V HA -0.303 3.819 4.120 0.004 0.000 0.248 227 V C 2.150 178.317 176.094 0.121 0.000 1.055 227 V CA 1.902 64.194 62.300 -0.013 0.000 1.038 227 V CB -0.561 31.123 31.823 -0.232 0.000 0.651 227 V HN 0.438 nan 8.190 nan 0.000 0.450 228 D N 0.090 120.517 120.400 0.045 0.000 2.092 228 D HA -0.143 4.500 4.640 0.004 0.000 0.193 228 D C 2.204 178.575 176.300 0.119 0.000 0.994 228 D CA 1.440 55.480 54.000 0.067 0.000 0.828 228 D CB -0.502 40.304 40.800 0.011 0.000 0.963 228 D HN 0.310 nan 8.370 nan 0.000 0.450 229 V N 0.892 120.873 119.914 0.113 0.000 2.287 229 V HA -0.256 3.867 4.120 0.004 0.000 0.248 229 V C 2.463 178.685 176.094 0.213 0.000 1.053 229 V CA 2.096 64.479 62.300 0.138 0.000 1.027 229 V CB -0.492 31.392 31.823 0.103 0.000 0.646 229 V HN 0.240 nan 8.190 nan 0.000 0.447 230 E N -0.152 120.232 120.200 0.306 0.000 2.072 230 E HA -0.200 4.153 4.350 0.004 0.000 0.191 230 E C 2.174 178.974 176.600 0.334 0.000 0.985 230 E CA 1.773 58.358 56.400 0.308 0.000 0.801 230 E CB -0.186 29.744 29.700 0.383 0.000 0.750 230 E HN 0.612 nan 8.360 nan 0.000 0.452 231 T N -0.064 114.679 114.554 0.314 0.000 2.708 231 T HA -0.246 4.107 4.350 0.004 0.000 0.266 231 T C 2.240 177.072 174.700 0.220 0.000 1.037 231 T CA 2.148 64.395 62.100 0.245 0.000 1.146 231 T CB -0.666 68.331 68.868 0.214 0.000 0.865 231 T HN 0.459 nan 8.240 nan 0.000 0.435 232 Q N 0.414 120.343 119.800 0.215 0.000 2.079 232 Q HA -0.022 4.321 4.340 0.004 0.000 0.200 232 Q C 1.966 178.133 176.000 0.279 0.000 0.974 232 Q CA 1.710 57.635 55.803 0.204 0.000 0.840 232 Q CB -1.398 27.432 28.738 0.154 0.000 0.898 232 Q HN 0.687 nan 8.270 nan 0.000 0.430 233 F N 1.103 121.160 119.950 0.179 0.000 2.134 233 F HA -0.222 4.308 4.527 0.004 0.000 0.299 233 F C 2.575 178.581 175.800 0.342 0.000 1.097 233 F CA 2.018 60.159 58.000 0.234 0.000 1.264 233 F CB 0.244 39.336 39.000 0.153 0.000 1.001 233 F HN 0.264 nan 8.300 nan 0.000 0.479 234 Q N 0.149 120.236 119.800 0.477 0.000 2.119 234 Q HA -0.166 4.176 4.340 0.004 0.000 0.201 234 Q C 2.486 178.647 176.000 0.268 0.000 0.972 234 Q CA 1.316 57.323 55.803 0.341 0.000 0.847 234 Q CB -0.660 28.196 28.738 0.196 0.000 0.903 234 Q HN 0.486 nan 8.270 nan 0.000 0.433 235 L N -0.919 120.445 121.223 0.236 0.000 2.083 235 L HA -0.174 4.169 4.340 0.004 0.000 0.209 235 L C 2.245 179.255 176.870 0.232 0.000 1.083 235 L CA 1.173 56.136 54.840 0.204 0.000 0.752 235 L CB -0.406 41.752 42.059 0.165 0.000 0.899 235 L HN 0.306 nan 8.230 nan 0.000 0.433 236 W N 0.931 122.282 121.300 0.085 0.000 2.335 236 W HA -0.230 4.433 4.660 0.005 0.000 0.311 236 W C 2.719 179.261 176.519 0.038 0.000 1.213 236 W CA 1.513 58.914 57.345 0.094 0.000 1.274 236 W CB -0.084 29.351 29.460 -0.042 0.000 1.148 236 W HN -0.078 nan 8.180 nan 0.000 0.498 237 R N -0.913 119.801 120.500 0.356 0.000 2.091 237 R HA -0.213 4.130 4.340 0.004 0.000 0.238 237 R C 2.309 178.579 176.300 -0.049 0.000 1.136 237 R CA 1.961 58.181 56.100 0.201 0.000 0.959 237 R CB -1.150 29.360 30.300 0.350 0.000 0.856 237 R HN 0.291 nan 8.270 nan 0.000 0.437 238 F N 1.507 121.386 119.950 -0.118 0.000 2.113 238 F HA -0.143 4.387 4.527 0.004 0.000 0.297 238 F C 2.322 177.913 175.800 -0.348 0.000 1.103 238 F CA 1.448 59.344 58.000 -0.174 0.000 1.248 238 F CB -0.001 38.941 39.000 -0.096 0.000 0.999 238 F HN -0.166 nan 8.300 nan 0.000 0.475 239 R N -1.005 119.269 120.500 -0.377 0.000 2.081 239 R HA -0.220 4.122 4.340 0.004 0.000 0.235 239 R C 2.227 177.737 176.300 -1.316 0.000 1.131 239 R CA 1.686 57.370 56.100 -0.693 0.000 0.960 239 R CB -1.145 28.864 30.300 -0.486 0.000 0.856 239 R HN 0.472 nan 8.270 nan 0.000 0.436 240 H N 0.833 118.803 119.070 -1.834 0.000 2.319 240 H HA -0.116 4.443 4.556 0.005 0.000 0.297 240 H C 2.139 176.794 175.328 -1.121 0.000 1.097 240 H CA 2.135 56.941 56.048 -2.069 0.000 1.285 240 H CB -0.146 28.590 29.762 -1.711 0.000 1.368 240 H HN 0.024 nan 8.280 nan 0.000 0.495 241 M N -0.196 118.881 119.600 -0.872 0.000 2.117 241 M HA -0.174 4.309 4.480 0.004 0.000 0.262 241 M C 1.953 177.815 176.300 -0.730 0.000 1.065 241 M CA 1.529 56.414 55.300 -0.691 0.000 1.114 241 M CB -0.068 32.260 32.600 -0.453 0.000 1.361 241 M HN 0.311 nan 8.290 nan 0.000 0.408 242 R N -0.601 119.402 120.500 -0.828 0.000 2.115 242 R HA -0.052 4.290 4.340 0.004 0.000 0.230 242 R C 1.977 177.947 176.300 -0.551 0.000 1.111 242 R CA 1.638 57.330 56.100 -0.680 0.000 0.976 242 R CB -1.464 28.420 30.300 -0.693 0.000 0.870 242 R HN 0.429 nan 8.270 nan 0.000 0.445 243 T N 1.089 115.252 114.554 -0.651 0.000 2.777 243 T HA -0.065 4.288 4.350 0.004 0.000 0.266 243 T C 2.078 176.496 174.700 -0.470 0.000 1.040 243 T CA 1.276 63.073 62.100 -0.504 0.000 1.141 243 T CB -0.194 68.347 68.868 -0.546 0.000 0.868 243 T HN -0.047 nan 8.240 nan 0.000 0.444 244 V N 1.852 121.402 119.914 -0.607 0.000 2.287 244 V HA -0.243 3.880 4.120 0.004 0.000 0.248 244 V C 2.516 178.361 176.094 -0.415 0.000 1.053 244 V CA 1.819 63.823 62.300 -0.493 0.000 1.027 244 V CB -0.662 30.841 31.823 -0.533 0.000 0.646 244 V HN 0.502 nan 8.190 nan 0.000 0.447 245 M N 0.130 119.452 119.600 -0.463 0.000 2.144 245 M HA -0.230 4.253 4.480 0.004 0.000 0.260 245 M C 2.279 178.377 176.300 -0.336 0.000 1.067 245 M CA 2.212 57.231 55.300 -0.467 0.000 1.095 245 M CB -0.510 31.813 32.600 -0.462 0.000 1.365 245 M HN 0.458 nan 8.290 nan 0.000 0.406 246 R N -0.600 119.729 120.500 -0.285 0.000 2.276 246 R HA 0.085 4.428 4.340 0.004 0.000 0.196 246 R C 1.291 177.489 176.300 -0.169 0.000 0.961 246 R CA 0.473 56.455 56.100 -0.196 0.000 1.024 246 R CB -0.159 30.043 30.300 -0.165 0.000 0.940 246 R HN 0.186 nan 8.270 nan 0.000 0.480 247 V N 1.468 121.252 119.914 -0.217 0.000 2.521 247 V HA 0.040 4.163 4.120 0.004 0.000 0.239 247 V C 2.011 178.018 176.094 -0.145 0.000 1.053 247 V CA 1.183 63.357 62.300 -0.211 0.000 1.073 247 V CB 0.178 31.782 31.823 -0.366 0.000 0.746 247 V HN 0.486 nan 8.190 nan 0.000 0.476 248 I N -2.532 117.940 120.570 -0.164 0.000 4.154 248 I HA 0.673 4.846 4.170 0.004 0.000 0.334 248 I C 1.210 177.254 176.117 -0.123 0.000 1.371 248 I CA 0.549 61.798 61.300 -0.084 0.000 1.110 248 I CB 0.166 38.145 38.000 -0.035 0.000 1.085 248 I HN 0.312 nan 8.210 nan 0.000 0.398 249 G N 2.711 111.378 108.800 -0.223 0.000 2.596 249 G HA2 -0.348 3.615 3.960 0.004 0.000 0.295 249 G HA3 -0.348 3.615 3.960 0.004 0.000 0.295 249 G C -0.123 174.526 174.900 -0.418 0.000 1.240 249 G CA 0.724 45.631 45.100 -0.321 0.000 0.985 249 G HN 0.362 nan 8.290 nan 0.000 0.555 250 F N 2.854 122.776 119.950 -0.047 0.000 2.798 250 F HA 0.372 4.902 4.527 0.005 0.000 0.291 250 F C 1.556 177.339 175.800 -0.030 0.000 1.174 250 F CA 0.183 58.161 58.000 -0.038 0.000 1.392 250 F CB 0.260 39.241 39.000 -0.032 0.000 0.966 250 F HN 0.119 nan 8.300 nan 0.000 0.509 251 K N 0.767 121.204 120.400 0.061 0.000 2.219 251 K HA 0.290 4.613 4.320 0.004 0.000 0.258 251 K C 0.693 177.308 176.600 0.025 0.000 1.008 251 K CA -0.576 55.733 56.287 0.037 0.000 0.928 251 K CB 0.856 33.361 32.500 0.008 0.000 0.983 251 K HN 0.193 nan 8.250 nan 0.000 0.484 252 R N 0.155 120.662 120.500 0.011 0.000 2.738 252 R HA 0.092 4.435 4.340 0.004 0.000 0.268 252 R C 0.606 176.897 176.300 -0.015 0.000 1.062 252 R CA -0.251 55.844 56.100 -0.008 0.000 1.158 252 R CB 0.291 30.574 30.300 -0.028 0.000 1.046 252 R HN 0.699 nan 8.270 nan 0.000 0.493 253 G N -0.486 108.297 108.800 -0.029 0.000 2.448 253 G HA2 0.114 4.077 3.960 0.004 0.000 0.285 253 G HA3 0.114 4.077 3.960 0.004 0.000 0.285 253 G C 1.066 175.950 174.900 -0.025 0.000 1.176 253 G CA -0.534 44.559 45.100 -0.011 0.000 0.852 253 G HN 0.678 nan 8.290 nan 0.000 0.530 254 T N -0.913 113.647 114.554 0.010 0.000 2.803 254 T HA -0.096 4.257 4.350 0.004 0.000 0.269 254 T C 2.293 176.981 174.700 -0.021 0.000 1.052 254 T CA 1.449 63.550 62.100 0.001 0.000 1.136 254 T CB -0.265 68.627 68.868 0.040 0.000 0.864 254 T HN 0.615 nan 8.240 nan 0.000 0.467 255 G N 0.569 109.354 108.800 -0.025 0.000 2.679 255 G HA2 0.363 4.325 3.960 0.004 0.000 0.212 255 G HA3 0.363 4.325 3.960 0.004 0.000 0.212 255 G C 1.241 176.030 174.900 -0.186 0.000 1.137 255 G CA 0.144 45.198 45.100 -0.076 0.000 0.787 255 G HN 1.252 nan 8.290 nan 0.000 0.534 256 G N -0.723 107.976 108.800 -0.168 0.000 2.179 256 G HA2 -0.165 3.797 3.960 0.004 0.000 0.220 256 G HA3 -0.165 3.797 3.960 0.004 0.000 0.220 256 G C 0.631 175.375 174.900 -0.260 0.000 0.990 256 G CA 0.774 45.761 45.100 -0.189 0.000 0.646 256 G HN 1.429 nan 8.290 nan 0.000 0.517 257 S N -0.169 115.330 115.700 -0.334 0.000 2.681 257 S HA 0.677 5.150 4.470 0.004 0.000 0.270 257 S C 1.826 176.308 174.600 -0.197 0.000 1.209 257 S CA 0.870 58.813 58.200 -0.428 0.000 0.988 257 S CB 1.544 64.305 63.200 -0.732 0.000 1.006 257 S HN 1.462 nan 8.310 nan 0.000 0.558 258 S N 0.054 115.676 115.700 -0.131 0.000 2.515 258 S HA 0.344 4.817 4.470 0.004 0.000 0.231 258 S C 1.489 176.123 174.600 0.057 0.000 0.987 258 S CA 0.568 58.767 58.200 -0.002 0.000 0.936 258 S CB -1.502 61.729 63.200 0.052 0.000 0.766 258 S HN 2.060 nan 8.310 nan 0.000 0.528 259 G N 0.880 109.724 108.800 0.073 0.000 2.833 259 G HA2 -0.335 3.628 3.960 0.004 0.000 0.260 259 G HA3 -0.335 3.628 3.960 0.004 0.000 0.260 259 G C 0.672 175.643 174.900 0.119 0.000 1.412 259 G CA 0.002 45.152 45.100 0.083 0.000 0.986 259 G HN 0.690 nan 8.290 nan 0.000 0.556 260 V N 2.366 122.305 119.914 0.043 0.000 2.287 260 V HA -0.023 4.100 4.120 0.004 0.000 0.248 260 V C 3.226 179.385 176.094 0.108 0.000 1.053 260 V CA 3.543 65.845 62.300 0.003 0.000 1.027 260 V CB -1.285 30.460 31.823 -0.129 0.000 0.646 260 V HN 1.440 nan 8.190 nan 0.000 0.447 261 G N -1.281 107.628 108.800 0.181 0.000 2.422 261 G HA2 -0.313 3.650 3.960 0.004 0.000 0.218 261 G HA3 -0.313 3.650 3.960 0.004 0.000 0.218 261 G C 1.543 176.548 174.900 0.176 0.000 1.146 261 G CA 0.969 46.169 45.100 0.166 0.000 0.769 261 G HN 0.493 nan 8.290 nan 0.000 0.547 262 F N 1.126 121.110 119.950 0.056 0.000 2.146 262 F HA 0.135 4.665 4.527 0.005 0.000 0.298 262 F C 2.402 178.258 175.800 0.093 0.000 1.096 262 F CA 0.900 58.938 58.000 0.063 0.000 1.275 262 F CB -0.121 38.904 39.000 0.043 0.000 1.008 262 F HN 0.039 nan 8.300 nan 0.000 0.480 263 L N -0.333 120.953 121.223 0.105 0.000 2.093 263 L HA -0.197 4.146 4.340 0.004 0.000 0.208 263 L C 2.428 179.298 176.870 -0.000 0.000 1.085 263 L CA 1.181 56.044 54.840 0.039 0.000 0.755 263 L CB -0.888 41.240 42.059 0.115 0.000 0.904 263 L HN 0.150 nan 8.230 nan 0.000 0.435 264 Q N -0.208 119.601 119.800 0.016 0.000 2.181 264 Q HA -0.268 4.075 4.340 0.004 0.000 0.205 264 Q C 2.273 178.270 176.000 -0.006 0.000 0.980 264 Q CA 1.512 57.329 55.803 0.023 0.000 0.862 264 Q CB -0.081 28.685 28.738 0.047 0.000 0.905 264 Q HN 0.550 nan 8.270 nan 0.000 0.429 265 Q N -0.560 119.209 119.800 -0.052 0.000 2.170 265 Q HA -0.132 4.210 4.340 0.004 0.000 0.203 265 Q C 2.000 177.941 176.000 -0.099 0.000 0.976 265 Q CA 1.176 56.930 55.803 -0.082 0.000 0.858 265 Q CB -0.091 28.574 28.738 -0.122 0.000 0.907 265 Q HN 0.386 nan 8.270 nan 0.000 0.433 266 A N 0.521 123.274 122.820 -0.112 0.000 2.014 266 A HA -0.088 4.235 4.320 0.004 0.000 0.218 266 A C 1.948 179.529 177.584 -0.005 0.000 1.163 266 A CA 0.700 52.708 52.037 -0.048 0.000 0.652 266 A CB -0.400 18.619 19.000 0.032 0.000 0.808 266 A HN 0.288 nan 8.150 nan 0.000 0.449 267 L N -0.939 120.297 121.223 0.020 0.000 2.201 267 L HA -0.135 4.208 4.340 0.004 0.000 0.212 267 L C 2.787 179.641 176.870 -0.026 0.000 1.105 267 L CA 0.817 55.681 54.840 0.039 0.000 0.775 267 L CB -0.255 41.852 42.059 0.080 0.000 0.913 267 L HN 0.445 nan 8.230 nan 0.000 0.440 268 A N -0.574 122.219 122.820 -0.046 0.000 2.167 268 A HA 0.109 4.432 4.320 0.004 0.000 0.214 268 A C 1.115 178.630 177.584 -0.116 0.000 1.151 268 A CA 0.136 52.131 52.037 -0.070 0.000 0.735 268 A CB -0.246 18.724 19.000 -0.049 0.000 0.802 268 A HN 0.236 nan 8.150 nan 0.000 0.467 269 L N -0.473 120.662 121.223 -0.148 0.000 2.453 269 L HA 0.366 4.708 4.340 0.004 0.000 0.261 269 L C 0.492 177.156 176.870 -0.343 0.000 1.179 269 L CA -0.113 54.586 54.840 -0.235 0.000 0.813 269 L CB 1.252 43.145 42.059 -0.278 0.000 1.110 269 L HN 0.139 nan 8.230 nan 0.000 0.466 270 T N -0.032 114.288 114.554 -0.391 0.000 2.916 270 T HA 0.423 4.776 4.350 0.004 0.000 0.298 270 T C 0.401 174.793 174.700 -0.513 0.000 1.031 270 T CA -0.414 61.431 62.100 -0.426 0.000 0.993 270 T CB 0.758 69.473 68.868 -0.254 0.000 1.045 270 T HN 0.306 nan 8.240 nan 0.000 0.454 271 F N 2.510 122.169 119.950 -0.485 0.000 2.219 271 F HA 0.373 4.903 4.527 0.005 0.000 0.294 271 F C 0.667 176.022 175.800 -0.741 0.000 1.086 271 F CA 0.202 57.737 58.000 -0.774 0.000 1.330 271 F CB 0.200 38.303 39.000 -1.495 0.000 1.047 271 F HN 0.473 nan 8.300 nan 0.000 0.495 272 F N 0.003 119.882 119.950 -0.118 0.000 2.471 272 F HA 0.411 4.941 4.527 0.005 0.000 0.318 272 F C -2.045 173.707 175.800 -0.080 0.000 1.308 272 F CA -3.635 54.044 58.000 -0.534 0.000 1.162 272 F CB -0.458 38.242 39.000 -0.499 0.000 1.383 272 F HN -0.200 nan 8.300 nan 0.000 0.552 273 P HA -0.171 nan 4.420 nan 0.000 0.215 273 P C 1.202 178.662 177.300 0.267 0.000 1.157 273 P CA 1.657 64.895 63.100 0.231 0.000 0.868 273 P CB 0.397 32.231 31.700 0.224 0.000 0.788 274 E N -0.756 119.624 120.200 0.301 0.000 2.204 274 E HA -0.076 4.276 4.350 0.004 0.000 0.194 274 E C 1.989 178.629 176.600 0.066 0.000 0.989 274 E CA 0.673 57.238 56.400 0.275 0.000 0.824 274 E CB -0.910 29.075 29.700 0.476 0.000 0.756 274 E HN 0.220 nan 8.360 nan 0.000 0.477 275 L N -0.648 120.522 121.223 -0.088 0.000 2.141 275 L HA -0.095 4.247 4.340 0.004 0.000 0.209 275 L C 1.681 178.369 176.870 -0.304 0.000 1.094 275 L CA 0.924 55.563 54.840 -0.335 0.000 0.763 275 L CB -0.224 41.602 42.059 -0.387 0.000 0.908 275 L HN 0.159 nan 8.230 nan 0.000 0.437 276 F N -0.149 119.785 119.950 -0.027 0.000 2.335 276 F HA -0.108 4.421 4.527 0.005 0.000 0.296 276 F C 2.249 178.039 175.800 -0.016 0.000 1.091 276 F CA 0.713 58.700 58.000 -0.022 0.000 1.399 276 F CB -0.281 38.716 39.000 -0.004 0.000 1.067 276 F HN 0.045 nan 8.300 nan 0.000 0.520 277 D N -0.127 120.380 120.400 0.179 0.000 2.144 277 D HA -0.150 4.493 4.640 0.004 0.000 0.199 277 D C 2.450 178.798 176.300 0.080 0.000 0.984 277 D CA 0.931 55.008 54.000 0.128 0.000 0.834 277 D CB -0.591 40.296 40.800 0.145 0.000 0.955 277 D HN 0.143 nan 8.370 nan 0.000 0.465 278 V N 0.635 120.579 119.914 0.050 0.000 2.913 278 V HA -0.198 3.925 4.120 0.004 0.000 0.260 278 V C 2.075 178.139 176.094 -0.049 0.000 1.098 278 V CA 1.242 63.560 62.300 0.030 0.000 1.121 278 V CB -0.203 31.657 31.823 0.062 0.000 0.714 278 V HN -0.023 nan 8.190 nan 0.000 0.487 279 R N 0.821 121.273 120.500 -0.081 0.000 2.139 279 R HA -0.140 4.203 4.340 0.004 0.000 0.243 279 R C 2.345 178.630 176.300 -0.025 0.000 1.145 279 R CA 1.998 58.047 56.100 -0.086 0.000 0.976 279 R CB -1.067 29.207 30.300 -0.043 0.000 0.866 279 R HN 0.782 nan 8.270 nan 0.000 0.449 280 T N -3.129 111.431 114.554 0.010 0.000 3.055 280 T HA -0.030 4.323 4.350 0.004 0.000 0.265 280 T C 1.599 176.313 174.700 0.022 0.000 1.111 280 T CA 1.060 63.173 62.100 0.022 0.000 1.118 280 T CB -0.062 68.827 68.868 0.034 0.000 0.909 280 T HN 0.263 nan 8.240 nan 0.000 0.501 281 S N 0.682 116.396 115.700 0.024 0.000 2.526 281 S HA 0.339 4.812 4.470 0.004 0.000 0.220 281 S C 0.904 175.524 174.600 0.034 0.000 1.017 281 S CA -0.067 58.153 58.200 0.034 0.000 0.930 281 S CB -0.574 62.656 63.200 0.050 0.000 0.856 281 S HN 0.560 nan 8.310 nan 0.000 0.497 282 V N 0.000 119.923 119.914 0.015 0.000 2.409 282 V HA 0.000 4.123 4.120 0.004 0.000 0.244 282 V CA 0.000 62.315 62.300 0.024 0.000 1.235 282 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 282 V HN 0.000 nan 8.190 nan 0.000 0.556