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 3bk9_1_B DATA FIRST_RESID 7 DATA SEQUENCE LRDLEPGIHT DLEGRLTYGG YLRLDQLLSA QQPLSEPAHH DEMLFIIQAQ 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 DVRTSVGVDN 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 0.000 176.864 176.870 -0.009 0.000 1.165 7 L CA 0.000 54.836 54.840 -0.008 0.000 0.813 7 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 8 R N 2.027 122.520 120.500 -0.011 0.000 2.294 8 R HA 0.324 4.681 4.340 0.029 0.000 0.319 8 R C -1.296 174.995 176.300 -0.015 0.000 0.984 8 R CA -0.547 55.545 56.100 -0.014 0.000 0.861 8 R CB 1.237 31.528 30.300 -0.016 0.000 1.104 8 R HN 0.494 nan 8.270 nan 0.000 0.451 9 D N 4.170 124.561 120.400 -0.015 0.000 2.304 9 D HA 0.079 4.737 4.640 0.029 0.000 0.250 9 D C 0.188 176.475 176.300 -0.020 0.000 1.107 9 D CA -0.279 53.711 54.000 -0.016 0.000 0.885 9 D CB 1.391 42.182 40.800 -0.014 0.000 1.192 9 D HN 0.440 nan 8.370 nan 0.000 0.436 10 L N 2.360 123.570 121.223 -0.021 0.000 2.584 10 L HA -0.049 4.309 4.340 0.029 0.000 0.272 10 L C 0.826 177.679 176.870 -0.029 0.000 1.195 10 L CA 0.222 55.046 54.840 -0.027 0.000 0.920 10 L CB 0.144 42.188 42.059 -0.025 0.000 1.173 10 L HN 0.215 nan 8.230 nan 0.000 0.489 11 E N 6.410 126.588 120.200 -0.037 0.000 2.414 11 E HA -0.036 4.332 4.350 0.029 0.000 0.263 11 E C -1.464 175.111 176.600 -0.042 0.000 1.000 11 E CA -1.245 55.132 56.400 -0.039 0.000 0.914 11 E CB 0.622 30.295 29.700 -0.045 0.000 0.948 11 E HN 0.527 nan 8.360 nan 0.000 0.444 12 P HA -0.199 nan 4.420 nan 0.000 0.217 12 P C 1.088 178.366 177.300 -0.038 0.000 1.158 12 P CA 1.386 64.469 63.100 -0.028 0.000 0.887 12 P CB 0.103 31.791 31.700 -0.019 0.000 0.792 13 G N -1.314 107.453 108.800 -0.055 0.000 2.920 13 G HA2 0.023 4.000 3.960 0.029 0.000 0.208 13 G HA3 0.023 4.000 3.960 0.029 0.000 0.208 13 G C 0.472 175.264 174.900 -0.180 0.000 1.159 13 G CA -0.265 44.788 45.100 -0.078 0.000 0.784 13 G HN 0.243 nan 8.290 nan 0.000 0.535 14 I N 2.510 122.978 120.570 -0.169 0.000 2.662 14 I HA -0.008 4.180 4.170 0.029 0.000 0.285 14 I C 0.179 176.205 176.117 -0.153 0.000 1.161 14 I CA -0.484 60.680 61.300 -0.228 0.000 1.415 14 I CB 0.343 38.265 38.000 -0.130 0.000 1.385 14 I HN 0.131 nan 8.210 nan 0.000 0.552 15 H N 5.490 124.553 119.070 -0.012 0.000 2.848 15 H HA 0.093 4.666 4.556 0.028 0.000 0.317 15 H C 1.043 176.366 175.328 -0.008 0.000 1.046 15 H CA -0.029 56.014 56.048 -0.008 0.000 1.470 15 H CB 0.540 30.298 29.762 -0.007 0.000 1.483 15 H HN 0.688 nan 8.280 nan 0.000 0.548 16 T N -1.627 112.992 114.554 0.108 0.000 2.958 16 T HA 0.038 4.406 4.350 0.029 0.000 0.256 16 T C 0.467 175.196 174.700 0.048 0.000 0.983 16 T CA -0.200 61.932 62.100 0.054 0.000 0.924 16 T CB 0.685 69.570 68.868 0.029 0.000 1.136 16 T HN 0.381 nan 8.240 nan 0.000 0.506 17 D N 1.190 121.621 120.400 0.053 0.000 2.472 17 D HA 0.441 5.099 4.640 0.029 0.000 0.234 17 D C -0.013 176.300 176.300 0.022 0.000 1.088 17 D CA -0.155 53.864 54.000 0.032 0.000 0.882 17 D CB 1.249 42.062 40.800 0.022 0.000 1.037 17 D HN 0.298 nan 8.370 nan 0.000 0.520 18 L N 2.166 123.403 121.223 0.024 0.000 3.016 18 L HA 0.182 4.540 4.340 0.029 0.000 0.267 18 L C 1.626 178.507 176.870 0.018 0.000 1.182 18 L CA -0.078 54.776 54.840 0.022 0.000 0.997 18 L CB 0.536 42.621 42.059 0.042 0.000 1.354 18 L HN 0.133 nan 8.230 nan 0.000 0.569 19 E N 1.013 121.221 120.200 0.014 0.000 2.401 19 E HA -0.076 4.292 4.350 0.029 0.000 0.199 19 E C 1.646 178.250 176.600 0.007 0.000 1.023 19 E CA 0.957 57.364 56.400 0.012 0.000 0.859 19 E CB 0.066 29.773 29.700 0.011 0.000 0.780 19 E HN 0.487 nan 8.360 nan 0.000 0.523 20 G N 0.574 109.376 108.800 0.002 0.000 3.839 20 G HA2 0.123 4.101 3.960 0.029 0.000 0.286 20 G HA3 0.123 4.101 3.960 0.029 0.000 0.286 20 G C 0.076 174.972 174.900 -0.005 0.000 1.005 20 G CA -0.460 44.639 45.100 -0.002 0.000 0.824 20 G HN -0.098 nan 8.290 nan 0.000 0.489 21 R N -0.306 120.193 120.500 -0.002 0.000 2.854 21 R HA 0.458 4.815 4.340 0.029 0.000 0.271 21 R C -1.184 175.123 176.300 0.011 0.000 0.994 21 R CA -1.146 54.950 56.100 -0.008 0.000 0.945 21 R CB 1.832 32.115 30.300 -0.029 0.000 1.194 21 R HN 0.076 nan 8.270 nan 0.000 0.476 22 L N 2.110 123.341 121.223 0.013 0.000 2.628 22 L HA -0.006 4.352 4.340 0.029 0.000 0.274 22 L C -0.049 176.853 176.870 0.054 0.000 1.209 22 L CA 1.057 55.919 54.840 0.037 0.000 0.930 22 L CB 0.241 42.316 42.059 0.028 0.000 1.183 22 L HN 0.783 nan 8.230 nan 0.000 0.492 23 T N 1.552 116.156 114.554 0.084 0.000 2.945 23 T HA 0.225 4.592 4.350 0.029 0.000 0.286 23 T C 0.778 175.589 174.700 0.185 0.000 1.025 23 T CA -0.127 62.043 62.100 0.117 0.000 1.039 23 T CB 0.672 69.597 68.868 0.095 0.000 1.068 23 T HN 0.589 nan 8.240 nan 0.000 0.497 24 Y N 1.859 122.200 120.300 0.068 0.000 2.181 24 Y HA 0.032 4.600 4.550 0.030 0.000 0.288 24 Y C 2.413 178.370 175.900 0.095 0.000 1.146 24 Y CA 2.076 60.232 58.100 0.093 0.000 1.164 24 Y CB -0.822 37.672 38.460 0.057 0.000 0.982 24 Y HN 0.815 nan 8.280 nan 0.000 0.515 25 G N -0.788 108.078 108.800 0.110 0.000 2.422 25 G HA2 -0.176 3.802 3.960 0.029 0.000 0.218 25 G HA3 -0.176 3.802 3.960 0.029 0.000 0.218 25 G C 1.736 176.610 174.900 -0.044 0.000 1.140 25 G CA 0.685 45.780 45.100 -0.009 0.000 0.775 25 G HN 0.595 nan 8.290 nan 0.000 0.545 26 G N -0.550 108.258 108.800 0.013 0.000 2.426 26 G HA2 -0.099 3.879 3.960 0.029 0.000 0.214 26 G HA3 -0.099 3.879 3.960 0.029 0.000 0.214 26 G C 1.561 176.454 174.900 -0.011 0.000 1.156 26 G CA 0.741 45.842 45.100 0.001 0.000 0.802 26 G HN 0.344 nan 8.290 nan 0.000 0.534 27 Y N 1.112 121.364 120.300 -0.080 0.000 2.165 27 Y HA 0.001 4.563 4.550 0.020 0.000 0.286 27 Y C 2.161 177.969 175.900 -0.153 0.000 1.155 27 Y CA 1.363 59.404 58.100 -0.098 0.000 1.164 27 Y CB -0.041 38.376 38.460 -0.072 0.000 0.978 27 Y HN 0.087 nan 8.280 nan 0.000 0.513 28 L N -0.445 120.573 121.223 -0.341 0.000 2.607 28 L HA 0.140 4.498 4.340 0.029 0.000 0.228 28 L C 0.445 177.130 176.870 -0.308 0.000 1.123 28 L CA 0.108 54.693 54.840 -0.425 0.000 0.890 28 L CB 0.002 41.777 42.059 -0.475 0.000 1.103 28 L HN -0.017 nan 8.230 nan 0.000 0.468 29 R N -0.100 120.262 120.500 -0.229 0.000 3.267 29 R HA -0.180 4.177 4.340 0.029 0.000 0.254 29 R C 0.883 177.099 176.300 -0.141 0.000 0.993 29 R CA 0.216 56.219 56.100 -0.162 0.000 0.670 29 R CB -2.026 28.170 30.300 -0.172 0.000 1.125 29 R HN 0.298 nan 8.270 nan 0.000 0.434 30 L N -0.888 120.256 121.223 -0.132 0.000 2.156 30 L HA -0.149 4.209 4.340 0.029 0.000 0.208 30 L C 1.599 178.433 176.870 -0.060 0.000 1.095 30 L CA 1.222 56.001 54.840 -0.102 0.000 0.770 30 L CB -0.230 41.775 42.059 -0.091 0.000 0.914 30 L HN 0.306 nan 8.230 nan 0.000 0.439 31 D N -0.027 120.345 120.400 -0.046 0.000 2.116 31 D HA -0.266 4.392 4.640 0.029 0.000 0.193 31 D C 2.105 178.381 176.300 -0.040 0.000 0.998 31 D CA 1.293 55.273 54.000 -0.033 0.000 0.836 31 D CB -0.078 40.708 40.800 -0.025 0.000 0.951 31 D HN 0.354 nan 8.370 nan 0.000 0.449 32 Q N -0.336 119.431 119.800 -0.054 0.000 2.016 32 Q HA -0.108 4.249 4.340 0.029 0.000 0.200 32 Q C 2.300 178.262 176.000 -0.063 0.000 0.978 32 Q CA 0.724 56.493 55.803 -0.057 0.000 0.833 32 Q CB -0.160 28.537 28.738 -0.069 0.000 0.895 32 Q HN 0.185 nan 8.270 nan 0.000 0.427 33 L N 0.250 121.425 121.223 -0.081 0.000 2.056 33 L HA -0.108 4.250 4.340 0.029 0.000 0.207 33 L C 1.593 178.423 176.870 -0.067 0.000 1.078 33 L CA 1.406 56.194 54.840 -0.087 0.000 0.749 33 L CB 0.026 42.016 42.059 -0.115 0.000 0.901 33 L HN 0.237 nan 8.230 nan 0.000 0.433 34 L N -1.073 120.117 121.223 -0.055 0.000 2.685 34 L HA 0.157 4.514 4.340 0.029 0.000 0.233 34 L C 1.252 178.105 176.870 -0.028 0.000 1.173 34 L CA 0.411 55.227 54.840 -0.039 0.000 0.961 34 L CB -0.337 41.705 42.059 -0.028 0.000 1.217 34 L HN 0.298 nan 8.230 nan 0.000 0.478 35 S N -1.749 113.932 115.700 -0.030 0.000 2.593 35 S HA 0.273 4.761 4.470 0.029 0.000 0.236 35 S C 1.334 175.920 174.600 -0.022 0.000 0.991 35 S CA 0.142 58.329 58.200 -0.022 0.000 0.963 35 S CB 0.668 63.857 63.200 -0.019 0.000 0.865 35 S HN 0.207 nan 8.310 nan 0.000 0.488 36 A N 0.531 123.333 122.820 -0.029 0.000 2.278 36 A HA 0.359 4.696 4.320 0.029 0.000 0.212 36 A C 0.401 177.974 177.584 -0.018 0.000 1.213 36 A CA -0.068 51.953 52.037 -0.026 0.000 0.840 36 A CB -0.130 18.848 19.000 -0.037 0.000 0.866 36 A HN 0.485 nan 8.150 nan 0.000 0.489 37 Q N 0.873 120.663 119.800 -0.016 0.000 2.398 37 Q HA 0.421 4.778 4.340 0.029 0.000 0.251 37 Q C -0.726 175.271 176.000 -0.004 0.000 0.999 37 Q CA 0.259 56.055 55.803 -0.011 0.000 0.874 37 Q CB 1.184 29.911 28.738 -0.018 0.000 1.215 37 Q HN 0.331 nan 8.270 nan 0.000 0.470 38 Q N 3.107 122.910 119.800 0.006 0.000 3.122 38 Q HA 0.286 4.643 4.340 0.029 0.000 0.282 38 Q C -2.343 173.667 176.000 0.016 0.000 0.947 38 Q CA -1.580 54.229 55.803 0.010 0.000 0.812 38 Q CB 1.514 30.261 28.738 0.013 0.000 1.333 38 Q HN 0.500 nan 8.270 nan 0.000 0.430 39 P HA 0.160 nan 4.420 nan 0.000 0.274 39 P C 0.365 177.671 177.300 0.009 0.000 1.231 39 P CA -0.215 62.884 63.100 -0.002 0.000 0.790 39 P CB 1.333 33.008 31.700 -0.042 0.000 0.951 40 L N -0.264 120.971 121.223 0.020 0.000 2.701 40 L HA 0.091 4.448 4.340 0.029 0.000 0.238 40 L C 0.749 177.640 176.870 0.035 0.000 1.106 40 L CA 0.074 54.933 54.840 0.031 0.000 0.898 40 L CB -0.089 41.997 42.059 0.045 0.000 1.188 40 L HN 0.273 nan 8.230 nan 0.000 0.508 41 S N 1.153 116.876 115.700 0.038 0.000 2.558 41 S HA 0.070 4.558 4.470 0.029 0.000 0.293 41 S C 0.100 174.729 174.600 0.048 0.000 1.292 41 S CA 0.302 58.539 58.200 0.062 0.000 1.063 41 S CB 0.788 64.047 63.200 0.099 0.000 0.831 41 S HN 0.140 nan 8.310 nan 0.000 0.499 42 E N 2.169 122.398 120.200 0.049 0.000 2.343 42 E HA 0.456 4.824 4.350 0.029 0.000 0.260 42 E C -2.384 174.238 176.600 0.037 0.000 0.908 42 E CA -1.461 54.961 56.400 0.035 0.000 0.814 42 E CB 0.611 30.326 29.700 0.025 0.000 1.302 42 E HN 0.393 nan 8.360 nan 0.000 0.408 43 P HA 0.393 nan 4.420 nan 0.000 0.273 43 P C -0.893 176.430 177.300 0.039 0.000 1.250 43 P CA -0.709 62.407 63.100 0.026 0.000 0.793 43 P CB 0.524 32.233 31.700 0.014 0.000 1.011 44 A N 0.768 123.604 122.820 0.027 0.000 2.531 44 A HA 0.061 4.398 4.320 0.029 0.000 0.236 44 A C 0.164 177.772 177.584 0.040 0.000 1.062 44 A CA 0.228 52.284 52.037 0.032 0.000 0.760 44 A CB -0.473 18.538 19.000 0.018 0.000 0.995 44 A HN 0.653 nan 8.150 nan 0.000 0.501 45 H N 1.270 120.328 119.070 -0.020 0.000 2.504 45 H HA 0.194 4.768 4.556 0.029 0.000 0.322 45 H C 1.083 176.392 175.328 -0.033 0.000 1.055 45 H CA -0.146 55.901 56.048 -0.002 0.000 1.231 45 H CB 0.780 30.539 29.762 -0.006 0.000 1.417 45 H HN 1.020 nan 8.280 nan 0.000 0.472 46 H N 3.762 122.779 119.070 -0.089 0.000 2.362 46 H HA -0.171 4.403 4.556 0.030 0.000 0.294 46 H C 0.739 176.123 175.328 0.094 0.000 1.113 46 H CA 2.527 58.580 56.048 0.009 0.000 1.253 46 H CB 0.416 30.167 29.762 -0.018 0.000 1.363 46 H HN 0.650 nan 8.280 nan 0.000 0.494 47 D N -0.450 120.062 120.400 0.187 0.000 2.355 47 D HA -0.072 4.586 4.640 0.029 0.000 0.218 47 D C 1.836 177.907 176.300 -0.381 0.000 1.004 47 D CA 0.380 54.377 54.000 -0.006 0.000 0.880 47 D CB -0.095 40.914 40.800 0.348 0.000 0.911 47 D HN 0.625 nan 8.370 nan 0.000 0.528 48 E N 0.298 120.053 120.200 -0.742 0.000 2.153 48 E HA -0.190 4.178 4.350 0.029 0.000 0.194 48 E C 1.892 178.329 176.600 -0.273 0.000 0.988 48 E CA 0.703 56.562 56.400 -0.901 0.000 0.811 48 E CB 0.093 29.347 29.700 -0.743 0.000 0.746 48 E HN 0.020 nan 8.360 nan 0.000 0.466 49 M N 0.340 119.823 119.600 -0.196 0.000 2.200 49 M HA -0.064 4.434 4.480 0.029 0.000 0.265 49 M C 1.932 178.200 176.300 -0.054 0.000 1.066 49 M CA 0.890 56.131 55.300 -0.098 0.000 1.127 49 M CB -0.239 32.294 32.600 -0.111 0.000 1.379 49 M HN 0.263 nan 8.290 nan 0.000 0.420 50 L N -0.186 121.001 121.223 -0.061 0.000 2.043 50 L HA -0.181 4.177 4.340 0.029 0.000 0.212 50 L C 2.068 178.981 176.870 0.072 0.000 1.075 50 L CA 2.032 56.876 54.840 0.008 0.000 0.752 50 L CB -1.257 40.820 42.059 0.030 0.000 0.891 50 L HN 0.431 nan 8.230 nan 0.000 0.432 51 F N -0.283 119.644 119.950 -0.038 0.000 2.128 51 F HA -0.123 4.423 4.527 0.032 0.000 0.295 51 F C 2.210 178.029 175.800 0.031 0.000 1.100 51 F CA 1.803 59.832 58.000 0.049 0.000 1.260 51 F CB -0.198 38.909 39.000 0.179 0.000 1.009 51 F HN 0.064 nan 8.300 nan 0.000 0.476 52 I N -0.095 120.521 120.570 0.077 0.000 2.252 52 I HA -0.295 3.892 4.170 0.029 0.000 0.245 52 I C 2.327 178.401 176.117 -0.073 0.000 1.102 52 I CA 1.371 62.665 61.300 -0.010 0.000 1.385 52 I CB -0.430 37.593 38.000 0.038 0.000 1.064 52 I HN 0.109 nan 8.210 nan 0.000 0.414 53 I N 0.296 120.833 120.570 -0.055 0.000 2.361 53 I HA -0.305 3.883 4.170 0.029 0.000 0.251 53 I C 2.621 178.683 176.117 -0.091 0.000 1.133 53 I CA 1.101 62.361 61.300 -0.067 0.000 1.413 53 I CB -0.201 37.770 38.000 -0.048 0.000 1.073 53 I HN 0.285 nan 8.210 nan 0.000 0.424 54 Q N 1.176 120.906 119.800 -0.116 0.000 2.061 54 Q HA -0.221 4.137 4.340 0.029 0.000 0.204 54 Q C 2.138 178.033 176.000 -0.174 0.000 0.984 54 Q CA 2.527 58.235 55.803 -0.159 0.000 0.846 54 Q CB -0.224 28.401 28.738 -0.188 0.000 0.902 54 Q HN 0.515 nan 8.270 nan 0.000 0.421 55 A N -0.327 122.377 122.820 -0.194 0.000 1.898 55 A HA -0.125 4.212 4.320 0.029 0.000 0.214 55 A C 2.013 179.539 177.584 -0.096 0.000 1.183 55 A CA 1.165 53.111 52.037 -0.151 0.000 0.622 55 A CB -0.460 18.423 19.000 -0.196 0.000 0.824 55 A HN 0.513 nan 8.150 nan 0.000 0.444 56 Q N -0.251 119.491 119.800 -0.098 0.000 2.061 56 Q HA -0.176 4.182 4.340 0.029 0.000 0.204 56 Q C 2.350 178.281 176.000 -0.116 0.000 0.984 56 Q CA 2.350 58.098 55.803 -0.091 0.000 0.846 56 Q CB -0.500 28.187 28.738 -0.085 0.000 0.902 56 Q HN 0.882 nan 8.270 nan 0.000 0.421 57 T N -1.793 112.691 114.554 -0.116 0.000 2.788 57 T HA -0.095 4.272 4.350 0.029 0.000 0.268 57 T C 2.087 176.733 174.700 -0.091 0.000 1.044 57 T CA 1.413 63.421 62.100 -0.154 0.000 1.139 57 T CB -0.310 68.515 68.868 -0.072 0.000 0.867 57 T HN 0.049 nan 8.240 nan 0.000 0.454 58 S N 1.531 117.226 115.700 -0.007 0.000 2.359 58 S HA -0.124 4.364 4.470 0.029 0.000 0.224 58 S C 2.145 176.769 174.600 0.039 0.000 1.035 58 S CA 1.170 59.413 58.200 0.071 0.000 1.018 58 S CB -0.407 62.811 63.200 0.031 0.000 0.876 58 S HN 0.512 nan 8.310 nan 0.000 0.448 59 E N 1.361 121.549 120.200 -0.019 0.000 2.097 59 E HA -0.139 4.229 4.350 0.029 0.000 0.196 59 E C 2.138 178.690 176.600 -0.080 0.000 1.000 59 E CA 0.886 57.264 56.400 -0.036 0.000 0.804 59 E CB -0.564 29.109 29.700 -0.045 0.000 0.740 59 E HN 0.499 nan 8.360 nan 0.000 0.454 60 L N -1.106 120.021 121.223 -0.160 0.000 2.042 60 L HA -0.167 4.191 4.340 0.029 0.000 0.210 60 L C 2.536 179.269 176.870 -0.230 0.000 1.076 60 L CA 1.417 56.101 54.840 -0.260 0.000 0.749 60 L CB -0.678 41.137 42.059 -0.406 0.000 0.893 60 L HN 0.194 nan 8.230 nan 0.000 0.432 61 W N 0.263 121.521 121.300 -0.070 0.000 2.358 61 W HA -0.156 4.514 4.660 0.015 0.000 0.303 61 W C 2.448 178.929 176.519 -0.062 0.000 1.208 61 W CA 0.277 57.585 57.345 -0.062 0.000 1.274 61 W CB -0.323 29.102 29.460 -0.059 0.000 1.138 61 W HN 0.021 nan 8.180 nan 0.000 0.515 62 L N 0.511 121.816 121.223 0.138 0.000 2.131 62 L HA -0.217 4.140 4.340 0.029 0.000 0.210 62 L C 2.474 179.356 176.870 0.021 0.000 1.092 62 L CA 1.287 56.162 54.840 0.058 0.000 0.759 62 L CB -0.790 41.285 42.059 0.027 0.000 0.903 62 L HN 0.021 nan 8.230 nan 0.000 0.435 63 K N 0.475 120.863 120.400 -0.020 0.000 2.025 63 K HA -0.215 4.123 4.320 0.029 0.000 0.207 63 K C 2.190 178.770 176.600 -0.034 0.000 1.049 63 K CA 1.216 57.464 56.287 -0.066 0.000 0.933 63 K CB -0.086 32.343 32.500 -0.118 0.000 0.714 63 K HN 0.068 nan 8.250 nan 0.000 0.438 64 L N 1.642 122.860 121.223 -0.009 0.000 2.042 64 L HA -0.166 4.192 4.340 0.029 0.000 0.210 64 L C 2.144 179.092 176.870 0.130 0.000 1.076 64 L CA 1.373 56.244 54.840 0.052 0.000 0.749 64 L CB -0.742 41.392 42.059 0.125 0.000 0.893 64 L HN 0.278 nan 8.230 nan 0.000 0.432 65 L N -0.192 121.108 121.223 0.127 0.000 2.012 65 L HA -0.152 4.205 4.340 0.029 0.000 0.210 65 L C 2.505 179.431 176.870 0.093 0.000 1.073 65 L CA 2.199 57.102 54.840 0.104 0.000 0.748 65 L CB -1.171 40.939 42.059 0.084 0.000 0.891 65 L HN 0.301 nan 8.230 nan 0.000 0.431 66 A N -1.624 121.245 122.820 0.081 0.000 1.933 66 A HA -0.297 4.041 4.320 0.029 0.000 0.218 66 A C 2.279 179.922 177.584 0.098 0.000 1.175 66 A CA 1.715 53.811 52.037 0.098 0.000 0.628 66 A CB -1.061 17.919 19.000 -0.033 0.000 0.814 66 A HN 0.757 nan 8.150 nan 0.000 0.444 67 H N -0.434 118.622 119.070 -0.023 0.000 2.387 67 H HA -0.083 4.474 4.556 0.001 0.000 0.299 67 H C 1.907 177.230 175.328 -0.009 0.000 1.090 67 H CA 1.764 57.797 56.048 -0.026 0.000 1.332 67 H CB 0.162 29.901 29.762 -0.039 0.000 1.386 67 H HN 0.425 nan 8.280 nan 0.000 0.516 68 E N 0.577 120.839 120.200 0.103 0.000 2.076 68 E HA -0.102 4.265 4.350 0.029 0.000 0.190 68 E C 2.577 179.169 176.600 -0.013 0.000 0.979 68 E CA 0.588 57.010 56.400 0.037 0.000 0.807 68 E CB -0.193 29.560 29.700 0.088 0.000 0.761 68 E HN 0.527 nan 8.360 nan 0.000 0.454 69 L N 0.740 121.969 121.223 0.010 0.000 2.013 69 L HA -0.228 4.130 4.340 0.029 0.000 0.212 69 L C 2.762 179.612 176.870 -0.034 0.000 1.073 69 L CA 1.427 56.263 54.840 -0.007 0.000 0.753 69 L CB -0.412 41.656 42.059 0.015 0.000 0.890 69 L HN 0.084 nan 8.230 nan 0.000 0.432 70 R N -0.429 120.052 120.500 -0.032 0.000 2.091 70 R HA -0.173 4.184 4.340 0.029 0.000 0.238 70 R C 2.355 178.571 176.300 -0.140 0.000 1.136 70 R CA 1.505 57.563 56.100 -0.069 0.000 0.959 70 R CB -0.444 29.819 30.300 -0.062 0.000 0.856 70 R HN 0.392 nan 8.270 nan 0.000 0.437 71 A N 0.951 123.658 122.820 -0.188 0.000 1.929 71 A HA -0.019 4.319 4.320 0.029 0.000 0.216 71 A C 2.346 179.806 177.584 -0.206 0.000 1.176 71 A CA 1.334 53.212 52.037 -0.266 0.000 0.628 71 A CB -0.489 18.354 19.000 -0.261 0.000 0.816 71 A HN 0.388 nan 8.150 nan 0.000 0.444 72 A N 0.336 123.117 122.820 -0.064 0.000 1.892 72 A HA -0.187 4.151 4.320 0.029 0.000 0.218 72 A C 2.103 179.652 177.584 -0.058 0.000 1.188 72 A CA 1.747 53.774 52.037 -0.017 0.000 0.631 72 A CB -0.681 18.293 19.000 -0.044 0.000 0.822 72 A HN 0.514 nan 8.150 nan 0.000 0.447 73 I N -0.584 119.934 120.570 -0.087 0.000 2.226 73 I HA -0.222 3.966 4.170 0.029 0.000 0.245 73 I C 2.343 178.400 176.117 -0.100 0.000 1.100 73 I CA 1.197 62.446 61.300 -0.086 0.000 1.374 73 I CB -0.319 37.628 38.000 -0.088 0.000 1.057 73 I HN 0.171 nan 8.210 nan 0.000 0.413 74 V N 0.401 120.218 119.914 -0.160 0.000 2.343 74 V HA -0.299 3.838 4.120 0.029 0.000 0.247 74 V C 2.490 178.479 176.094 -0.175 0.000 1.051 74 V CA 1.825 64.011 62.300 -0.190 0.000 1.036 74 V CB -0.951 30.709 31.823 -0.272 0.000 0.654 74 V HN 0.427 nan 8.190 nan 0.000 0.451 75 H N -0.498 118.499 119.070 -0.121 0.000 2.326 75 H HA -0.058 4.502 4.556 0.008 0.000 0.301 75 H C 2.408 177.660 175.328 -0.126 0.000 1.081 75 H CA 1.591 57.550 56.048 -0.148 0.000 1.334 75 H CB -0.431 29.205 29.762 -0.210 0.000 1.385 75 H HN 0.298 nan 8.280 nan 0.000 0.504 76 L N 0.847 122.073 121.223 0.004 0.000 1.997 76 L HA -0.307 4.051 4.340 0.029 0.000 0.216 76 L C 2.667 179.574 176.870 0.062 0.000 1.074 76 L CA 1.581 56.406 54.840 -0.024 0.000 0.763 76 L CB -0.447 41.597 42.059 -0.025 0.000 0.890 76 L HN 0.332 nan 8.230 nan 0.000 0.434 77 Q N -0.705 119.114 119.800 0.032 0.000 2.248 77 Q HA -0.214 4.143 4.340 0.029 0.000 0.208 77 Q C 1.789 177.826 176.000 0.063 0.000 0.984 77 Q CA 1.303 57.128 55.803 0.038 0.000 0.875 77 Q CB -0.068 28.661 28.738 -0.016 0.000 0.910 77 Q HN 0.493 nan 8.270 nan 0.000 0.433 78 R N 0.201 120.737 120.500 0.060 0.000 2.432 78 R HA 0.032 4.389 4.340 0.029 0.000 0.260 78 R C -0.554 175.817 176.300 0.118 0.000 0.935 78 R CA 0.077 56.218 56.100 0.068 0.000 1.080 78 R CB 0.608 30.930 30.300 0.037 0.000 1.155 78 R HN 0.155 nan 8.270 nan 0.000 0.531 79 D N 1.334 121.838 120.400 0.174 0.000 2.870 79 D HA -0.162 4.496 4.640 0.029 0.000 0.228 79 D C -0.779 175.582 176.300 0.101 0.000 1.147 79 D CA 1.066 55.228 54.000 0.269 0.000 0.757 79 D CB -1.070 40.003 40.800 0.456 0.000 1.091 79 D HN 0.440 nan 8.370 nan 0.000 0.429 80 E N 0.209 120.405 120.200 -0.006 0.000 2.136 80 E HA 0.261 4.629 4.350 0.029 0.000 0.246 80 E C 1.340 177.773 176.600 -0.279 0.000 1.017 80 E CA -0.388 55.934 56.400 -0.129 0.000 0.883 80 E CB 1.031 30.665 29.700 -0.110 0.000 1.199 80 E HN -0.022 nan 8.360 nan 0.000 0.447 81 V N 3.257 123.039 119.914 -0.220 0.000 2.407 81 V HA -0.172 3.966 4.120 0.029 0.000 0.245 81 V C 2.055 178.047 176.094 -0.170 0.000 1.041 81 V CA 1.249 63.396 62.300 -0.255 0.000 1.040 81 V CB -0.599 31.067 31.823 -0.262 0.000 0.671 81 V HN 0.809 nan 8.190 nan 0.000 0.455 82 W N 1.177 122.400 121.300 -0.129 0.000 2.335 82 W HA -0.286 4.405 4.660 0.052 0.000 0.311 82 W C 1.885 178.300 176.519 -0.172 0.000 1.213 82 W CA 1.601 58.889 57.345 -0.095 0.000 1.274 82 W CB -0.945 28.497 29.460 -0.030 0.000 1.148 82 W HN 0.250 nan 8.180 nan 0.000 0.498 83 Q N 0.679 119.839 119.800 -1.067 0.000 2.046 83 Q HA -0.166 4.192 4.340 0.029 0.000 0.200 83 Q C 2.661 178.119 176.000 -0.904 0.000 0.975 83 Q CA 2.737 57.716 55.803 -1.374 0.000 0.836 83 Q CB -0.985 26.639 28.738 -1.856 0.000 0.896 83 Q HN 0.385 nan 8.270 nan 0.000 0.428 84 C N 0.835 119.742 119.300 -0.654 0.000 2.398 84 C HA -0.190 4.287 4.460 0.029 0.000 0.276 84 C C 2.476 177.346 174.990 -0.199 0.000 1.222 84 C CA 1.111 59.956 59.018 -0.288 0.000 1.746 84 C CB -0.652 26.964 27.740 -0.207 0.000 2.039 84 C HN 0.448 nan 8.230 nan 0.000 0.470 85 R N 0.321 120.719 120.500 -0.171 0.000 2.115 85 R HA -0.119 4.238 4.340 0.029 0.000 0.230 85 R C 2.394 178.658 176.300 -0.061 0.000 1.111 85 R CA 1.577 57.614 56.100 -0.105 0.000 0.976 85 R CB -0.433 29.839 30.300 -0.047 0.000 0.870 85 R HN 0.642 nan 8.270 nan 0.000 0.445 86 K N 1.279 121.650 120.400 -0.049 0.000 2.057 86 K HA -0.122 4.216 4.320 0.029 0.000 0.207 86 K C 2.066 178.651 176.600 -0.024 0.000 1.049 86 K CA 1.596 57.884 56.287 0.002 0.000 0.931 86 K CB -0.028 32.514 32.500 0.070 0.000 0.714 86 K HN 0.164 nan 8.250 nan 0.000 0.440 87 V N -0.534 119.344 119.914 -0.060 0.000 2.427 87 V HA -0.141 3.997 4.120 0.029 0.000 0.248 87 V C 2.018 178.102 176.094 -0.017 0.000 1.051 87 V CA 1.321 63.613 62.300 -0.013 0.000 1.048 87 V CB -0.617 31.225 31.823 0.032 0.000 0.666 87 V HN 0.236 nan 8.190 nan 0.000 0.456 88 L N 0.769 121.963 121.223 -0.049 0.000 2.131 88 L HA -0.020 4.337 4.340 0.029 0.000 0.210 88 L C 3.005 179.851 176.870 -0.039 0.000 1.092 88 L CA 1.481 56.286 54.840 -0.057 0.000 0.759 88 L CB -0.884 41.113 42.059 -0.103 0.000 0.903 88 L HN 0.443 nan 8.230 nan 0.000 0.435 89 A N 0.102 122.905 122.820 -0.030 0.000 1.873 89 A HA -0.210 4.127 4.320 0.029 0.000 0.215 89 A C 2.460 180.040 177.584 -0.007 0.000 1.186 89 A CA 1.459 53.486 52.037 -0.017 0.000 0.616 89 A CB -0.512 18.484 19.000 -0.007 0.000 0.823 89 A HN 0.308 nan 8.150 nan 0.000 0.442 90 R N -0.084 120.420 120.500 0.007 0.000 2.083 90 R HA -0.138 4.219 4.340 0.029 0.000 0.237 90 R C 2.389 178.695 176.300 0.010 0.000 1.137 90 R CA 1.876 57.987 56.100 0.018 0.000 0.951 90 R CB -0.396 29.932 30.300 0.046 0.000 0.851 90 R HN 0.481 nan 8.270 nan 0.000 0.434 91 S N 0.677 116.384 115.700 0.012 0.000 2.372 91 S HA -0.193 4.294 4.470 0.029 0.000 0.227 91 S C 1.657 176.255 174.600 -0.002 0.000 1.044 91 S CA 1.970 60.176 58.200 0.010 0.000 1.050 91 S CB -0.148 63.053 63.200 0.002 0.000 0.901 91 S HN 0.443 nan 8.310 nan 0.000 0.447 92 K N 0.616 121.011 120.400 -0.009 0.000 2.148 92 K HA -0.006 4.331 4.320 0.029 0.000 0.204 92 K C 2.274 178.854 176.600 -0.034 0.000 1.050 92 K CA 0.771 57.054 56.287 -0.006 0.000 0.942 92 K CB -0.101 32.396 32.500 -0.005 0.000 0.724 92 K HN 0.263 nan 8.250 nan 0.000 0.446 93 Q N 0.663 120.430 119.800 -0.054 0.000 2.119 93 Q HA -0.075 4.282 4.340 0.029 0.000 0.201 93 Q C 2.365 178.241 176.000 -0.208 0.000 0.972 93 Q CA 1.042 56.782 55.803 -0.104 0.000 0.847 93 Q CB -0.316 28.371 28.738 -0.086 0.000 0.903 93 Q HN 0.160 nan 8.270 nan 0.000 0.433 94 V N 1.481 121.282 119.914 -0.189 0.000 2.261 94 V HA -0.260 3.877 4.120 0.029 0.000 0.246 94 V C 2.525 178.460 176.094 -0.265 0.000 1.047 94 V CA 1.474 63.598 62.300 -0.294 0.000 1.015 94 V CB -0.815 30.983 31.823 -0.043 0.000 0.642 94 V HN 0.263 nan 8.190 nan 0.000 0.446 95 L N -0.414 120.743 121.223 -0.110 0.000 2.021 95 L HA -0.279 4.079 4.340 0.029 0.000 0.215 95 L C 2.814 179.661 176.870 -0.039 0.000 1.074 95 L CA 2.112 56.921 54.840 -0.052 0.000 0.760 95 L CB -0.615 41.462 42.059 0.029 0.000 0.889 95 L HN 0.290 nan 8.230 nan 0.000 0.433 96 R N -0.568 119.892 120.500 -0.068 0.000 2.096 96 R HA -0.177 4.180 4.340 0.029 0.000 0.235 96 R C 2.366 178.595 176.300 -0.119 0.000 1.127 96 R CA 1.222 57.289 56.100 -0.053 0.000 0.968 96 R CB 0.064 30.332 30.300 -0.053 0.000 0.861 96 R HN 0.399 nan 8.270 nan 0.000 0.440 97 Q N 0.436 120.056 119.800 -0.299 0.000 2.083 97 Q HA -0.102 4.255 4.340 0.029 0.000 0.198 97 Q C 2.255 178.079 176.000 -0.294 0.000 0.969 97 Q CA 1.022 56.581 55.803 -0.406 0.000 0.838 97 Q CB -0.281 27.918 28.738 -0.898 0.000 0.900 97 Q HN 0.380 nan 8.270 nan 0.000 0.436 98 L N 0.393 121.460 121.223 -0.260 0.000 2.127 98 L HA -0.203 4.154 4.340 0.029 0.000 0.211 98 L C 2.189 179.167 176.870 0.179 0.000 1.089 98 L CA 1.406 56.236 54.840 -0.016 0.000 0.757 98 L CB -0.450 41.615 42.059 0.011 0.000 0.899 98 L HN 0.222 nan 8.230 nan 0.000 0.434 99 T N -1.851 112.833 114.554 0.217 0.000 2.894 99 T HA -0.131 4.237 4.350 0.029 0.000 0.258 99 T C 1.738 176.583 174.700 0.240 0.000 1.043 99 T CA 0.784 63.093 62.100 0.349 0.000 1.141 99 T CB 0.029 69.066 68.868 0.282 0.000 0.873 99 T HN 0.148 nan 8.240 nan 0.000 0.449 100 E N 1.681 121.929 120.200 0.081 0.000 2.150 100 E HA -0.131 4.237 4.350 0.029 0.000 0.193 100 E C 2.326 178.923 176.600 -0.006 0.000 0.985 100 E CA 0.847 57.273 56.400 0.042 0.000 0.814 100 E CB -0.146 29.547 29.700 -0.012 0.000 0.752 100 E HN 0.672 nan 8.360 nan 0.000 0.466 101 Q N -1.314 118.412 119.800 -0.123 0.000 2.369 101 Q HA -0.148 4.210 4.340 0.029 0.000 0.206 101 Q C 1.474 177.334 176.000 -0.233 0.000 0.963 101 Q CA 0.882 56.578 55.803 -0.179 0.000 0.894 101 Q CB -0.616 28.006 28.738 -0.194 0.000 0.965 101 Q HN 0.372 nan 8.270 nan 0.000 0.475 102 W N 1.962 123.255 121.300 -0.011 0.000 2.296 102 W HA -0.230 4.448 4.660 0.030 0.000 0.296 102 W C 2.421 178.917 176.519 -0.038 0.000 1.220 102 W CA 1.297 58.609 57.345 -0.055 0.000 1.223 102 W CB -0.288 29.104 29.460 -0.113 0.000 1.139 102 W HN 0.119 nan 8.180 nan 0.000 0.534 103 S N 0.137 115.934 115.700 0.162 0.000 2.419 103 S HA -0.178 4.310 4.470 0.029 0.000 0.235 103 S C 1.759 176.401 174.600 0.071 0.000 1.019 103 S CA 1.461 59.722 58.200 0.102 0.000 0.982 103 S CB -0.516 62.728 63.200 0.072 0.000 0.789 103 S HN 0.127 nan 8.310 nan 0.000 0.490 104 V N 1.317 121.258 119.914 0.045 0.000 2.379 104 V HA -0.027 4.110 4.120 0.029 0.000 0.245 104 V C 2.042 178.170 176.094 0.057 0.000 1.044 104 V CA 1.212 63.534 62.300 0.036 0.000 1.036 104 V CB -0.540 31.286 31.823 0.005 0.000 0.664 104 V HN 0.420 nan 8.190 nan 0.000 0.453 105 L N -0.229 121.040 121.223 0.077 0.000 2.376 105 L HA -0.039 4.318 4.340 0.029 0.000 0.219 105 L C 2.408 179.340 176.870 0.103 0.000 1.133 105 L CA 0.987 55.893 54.840 0.110 0.000 0.816 105 L CB -0.252 41.917 42.059 0.183 0.000 0.933 105 L HN 0.419 nan 8.230 nan 0.000 0.449 106 E N -0.788 119.472 120.200 0.099 0.000 2.478 106 E HA -0.141 4.226 4.350 0.029 0.000 0.198 106 E C 1.715 178.343 176.600 0.047 0.000 1.046 106 E CA 1.229 57.664 56.400 0.058 0.000 0.870 106 E CB 0.122 29.855 29.700 0.055 0.000 0.818 106 E HN 0.513 nan 8.360 nan 0.000 0.527 107 T N -0.964 113.626 114.554 0.060 0.000 3.148 107 T HA 0.006 4.373 4.350 0.029 0.000 0.253 107 T C 0.687 175.434 174.700 0.077 0.000 1.134 107 T CA -0.230 61.909 62.100 0.064 0.000 1.051 107 T CB -0.057 68.852 68.868 0.069 0.000 0.959 107 T HN -0.077 nan 8.240 nan 0.000 0.525 108 L N 4.345 125.613 121.223 0.075 0.000 2.342 108 L HA 0.384 4.742 4.340 0.029 0.000 0.285 108 L C 0.553 177.448 176.870 0.041 0.000 1.095 108 L CA -0.086 54.801 54.840 0.079 0.000 0.843 108 L CB 0.217 42.316 42.059 0.066 0.000 1.201 108 L HN 0.375 nan 8.230 nan 0.000 0.445 109 T N 3.109 117.701 114.554 0.063 0.000 2.849 109 T HA 0.400 4.768 4.350 0.029 0.000 0.284 109 T C -1.619 173.107 174.700 0.043 0.000 1.004 109 T CA -1.330 60.796 62.100 0.043 0.000 1.021 109 T CB 0.968 69.869 68.868 0.055 0.000 1.013 109 T HN 0.536 nan 8.240 nan 0.000 0.527 110 P HA -0.101 nan 4.420 nan 0.000 0.218 110 P C 1.610 178.933 177.300 0.038 0.000 1.149 110 P CA 1.149 64.272 63.100 0.038 0.000 0.817 110 P CB -0.167 31.542 31.700 0.015 0.000 0.785 111 S N 0.109 115.835 115.700 0.042 0.000 2.387 111 S HA -0.106 4.381 4.470 0.029 0.000 0.226 111 S C 1.942 176.596 174.600 0.090 0.000 1.026 111 S CA 0.678 58.906 58.200 0.047 0.000 0.972 111 S CB -1.018 62.211 63.200 0.048 0.000 0.814 111 S HN 0.216 nan 8.310 nan 0.000 0.477 112 E N 0.801 121.083 120.200 0.136 0.000 2.033 112 E HA -0.224 4.143 4.350 0.029 0.000 0.199 112 E C 1.805 178.464 176.600 0.099 0.000 1.011 112 E CA 1.709 58.251 56.400 0.237 0.000 0.815 112 E CB -0.407 29.446 29.700 0.256 0.000 0.755 112 E HN 0.719 nan 8.360 nan 0.000 0.451 113 Y N 0.285 120.456 120.300 -0.216 0.000 2.207 113 Y HA -0.254 4.314 4.550 0.029 0.000 0.287 113 Y C 2.302 177.780 175.900 -0.703 0.000 1.156 113 Y CA 0.547 58.263 58.100 -0.639 0.000 1.182 113 Y CB 0.148 38.326 38.460 -0.471 0.000 0.979 113 Y HN 0.070 nan 8.280 nan 0.000 0.521 114 M N -0.434 118.975 119.600 -0.319 0.000 2.279 114 M HA -0.124 4.374 4.480 0.029 0.000 0.264 114 M C 2.242 178.389 176.300 -0.255 0.000 1.062 114 M CA 1.316 56.423 55.300 -0.322 0.000 1.099 114 M CB -1.617 30.896 32.600 -0.145 0.000 1.394 114 M HN 0.397 nan 8.290 nan 0.000 0.426 115 G N -0.962 107.762 108.800 -0.127 0.000 2.679 115 G HA2 -0.095 3.883 3.960 0.029 0.000 0.212 115 G HA3 -0.095 3.883 3.960 0.029 0.000 0.212 115 G C 1.017 175.934 174.900 0.028 0.000 1.137 115 G CA 0.425 45.556 45.100 0.052 0.000 0.787 115 G HN 0.594 nan 8.290 nan 0.000 0.534 116 F N -2.594 117.156 119.950 -0.332 0.000 2.925 116 F HA 0.444 4.988 4.527 0.029 0.000 0.359 116 F C 1.742 177.304 175.800 -0.396 0.000 1.038 116 F CA -0.427 57.383 58.000 -0.318 0.000 1.130 116 F CB 0.167 38.972 39.000 -0.325 0.000 1.093 116 F HN -0.039 nan 8.300 nan 0.000 0.561 117 R N 2.161 122.069 120.500 -0.986 0.000 2.117 117 R HA -0.199 4.158 4.340 0.029 0.000 0.243 117 R C 1.512 177.566 176.300 -0.409 0.000 1.143 117 R CA 2.605 58.136 56.100 -0.947 0.000 0.968 117 R CB -0.744 28.755 30.300 -1.336 0.000 0.863 117 R HN 0.569 nan 8.270 nan 0.000 0.444 118 D N 0.465 120.688 120.400 -0.296 0.000 2.158 118 D HA -0.174 4.483 4.640 0.029 0.000 0.197 118 D C 1.838 178.089 176.300 -0.080 0.000 0.995 118 D CA 1.625 55.533 54.000 -0.153 0.000 0.846 118 D CB -0.602 40.129 40.800 -0.115 0.000 0.941 118 D HN 0.400 nan 8.370 nan 0.000 0.456 119 V N -0.952 118.934 119.914 -0.047 0.000 2.759 119 V HA -0.129 4.009 4.120 0.029 0.000 0.256 119 V C 2.459 178.570 176.094 0.028 0.000 1.080 119 V CA 0.888 63.196 62.300 0.013 0.000 1.101 119 V CB -1.030 30.828 31.823 0.058 0.000 0.698 119 V HN 0.114 nan 8.190 nan 0.000 0.477 120 L N 0.807 122.042 121.223 0.019 0.000 2.395 120 L HA 0.304 4.662 4.340 0.029 0.000 0.218 120 L C 2.242 179.136 176.870 0.040 0.000 1.130 120 L CA 0.689 55.569 54.840 0.066 0.000 0.826 120 L CB -1.275 40.843 42.059 0.099 0.000 0.941 120 L HN 0.594 nan 8.230 nan 0.000 0.451 121 G N 1.853 110.655 108.800 0.003 0.000 2.698 121 G HA2 -0.345 3.632 3.960 0.029 0.000 0.346 121 G HA3 -0.345 3.632 3.960 0.029 0.000 0.346 121 G C -1.165 173.732 174.900 -0.006 0.000 1.287 121 G CA 0.601 45.695 45.100 -0.011 0.000 0.990 121 G HN 0.324 nan 8.290 nan 0.000 0.545 122 P HA 0.214 nan 4.420 nan 0.000 0.249 122 P C 0.331 177.645 177.300 0.022 0.000 1.229 122 P CA 0.523 63.617 63.100 -0.009 0.000 0.788 122 P CB -0.009 31.668 31.700 -0.038 0.000 1.072 123 S N 0.184 115.914 115.700 0.051 0.000 2.537 123 S HA 0.265 4.752 4.470 0.029 0.000 0.286 123 S C 0.415 175.099 174.600 0.140 0.000 1.299 123 S CA 0.316 58.572 58.200 0.092 0.000 1.067 123 S CB 0.075 63.349 63.200 0.124 0.000 0.864 123 S HN 0.173 nan 8.310 nan 0.000 0.494 124 S N 1.035 116.829 115.700 0.156 0.000 2.537 124 S HA 0.548 5.035 4.470 0.029 0.000 0.271 124 S C 0.928 175.655 174.600 0.212 0.000 1.148 124 S CA -0.248 58.073 58.200 0.203 0.000 0.868 124 S CB 1.090 64.422 63.200 0.221 0.000 1.115 124 S HN 0.768 nan 8.310 nan 0.000 0.461 125 G N 1.676 110.601 108.800 0.209 0.000 2.559 125 G HA2 -0.052 3.926 3.960 0.029 0.000 0.216 125 G HA3 -0.052 3.926 3.960 0.029 0.000 0.216 125 G C 0.999 176.006 174.900 0.178 0.000 1.126 125 G CA 0.408 45.601 45.100 0.154 0.000 0.778 125 G HN 0.684 nan 8.290 nan 0.000 0.543 126 F N 1.434 121.465 119.950 0.136 0.000 2.154 126 F HA -0.159 4.387 4.527 0.031 0.000 0.301 126 F C 2.491 178.390 175.800 0.165 0.000 1.087 126 F CA 1.668 59.775 58.000 0.178 0.000 1.274 126 F CB 0.055 39.168 39.000 0.188 0.000 1.009 126 F HN 0.246 nan 8.300 nan 0.000 0.485 127 Q N -0.269 119.597 119.800 0.110 0.000 2.373 127 Q HA 0.038 4.396 4.340 0.029 0.000 0.206 127 Q C 0.559 176.745 176.000 0.310 0.000 0.942 127 Q CA 0.103 55.949 55.803 0.071 0.000 0.953 127 Q CB -0.036 28.771 28.738 0.115 0.000 1.022 127 Q HN 0.154 nan 8.270 nan 0.000 0.502 128 S N 0.517 116.378 115.700 0.268 0.000 2.414 128 S HA 0.127 4.615 4.470 0.029 0.000 0.290 128 S C 0.991 175.759 174.600 0.281 0.000 1.160 128 S CA -0.350 58.002 58.200 0.253 0.000 1.069 128 S CB 0.209 63.527 63.200 0.197 0.000 1.012 128 S HN 0.497 nan 8.310 nan 0.000 0.510 129 L N 5.016 126.343 121.223 0.173 0.000 2.013 129 L HA -0.240 4.117 4.340 0.029 0.000 0.212 129 L C 2.595 179.393 176.870 -0.120 0.000 1.073 129 L CA 1.770 56.500 54.840 -0.183 0.000 0.753 129 L CB -0.279 41.658 42.059 -0.204 0.000 0.890 129 L HN 0.777 nan 8.230 nan 0.000 0.432 130 Q N -1.576 118.202 119.800 -0.036 0.000 2.079 130 Q HA -0.277 4.080 4.340 0.029 0.000 0.200 130 Q C 2.064 178.083 176.000 0.032 0.000 0.974 130 Q CA 1.788 57.575 55.803 -0.026 0.000 0.840 130 Q CB -0.539 28.178 28.738 -0.036 0.000 0.898 130 Q HN 0.530 nan 8.270 nan 0.000 0.430 131 Y N 1.998 122.278 120.300 -0.032 0.000 2.114 131 Y HA -0.296 4.272 4.550 0.030 0.000 0.282 131 Y C 2.518 178.413 175.900 -0.008 0.000 1.165 131 Y CA 2.056 60.139 58.100 -0.030 0.000 1.148 131 Y CB -0.049 38.385 38.460 -0.043 0.000 0.972 131 Y HN -0.075 nan 8.280 nan 0.000 0.504 132 R N -0.700 119.711 120.500 -0.149 0.000 2.093 132 R HA -0.145 4.213 4.340 0.029 0.000 0.224 132 R C 2.200 178.207 176.300 -0.488 0.000 1.101 132 R CA 1.586 57.475 56.100 -0.352 0.000 0.979 132 R CB -1.381 28.703 30.300 -0.360 0.000 0.877 132 R HN 0.568 nan 8.270 nan 0.000 0.441 133 Y N 0.116 120.160 120.300 -0.427 0.000 2.151 133 Y HA -0.218 4.348 4.550 0.026 0.000 0.284 133 Y C 1.675 177.470 175.900 -0.175 0.000 1.166 133 Y CA 2.102 60.031 58.100 -0.285 0.000 1.163 133 Y CB -0.076 38.257 38.460 -0.213 0.000 0.974 133 Y HN 0.064 nan 8.280 nan 0.000 0.511 134 I N -0.174 120.380 120.570 -0.027 0.000 2.500 134 I HA -0.203 3.984 4.170 0.029 0.000 0.252 134 I C 2.242 178.224 176.117 -0.226 0.000 1.142 134 I CA 0.931 62.175 61.300 -0.094 0.000 1.451 134 I CB -0.317 37.663 38.000 -0.033 0.000 1.093 134 I HN 0.240 nan 8.210 nan 0.000 0.430 135 E N 0.454 120.498 120.200 -0.261 0.000 2.077 135 E HA -0.181 4.186 4.350 0.029 0.000 0.193 135 E C 2.190 178.854 176.600 0.107 0.000 0.989 135 E CA 1.377 57.703 56.400 -0.124 0.000 0.800 135 E CB -0.155 29.502 29.700 -0.073 0.000 0.746 135 E HN 0.362 nan 8.360 nan 0.000 0.452 136 F N 0.986 120.840 119.950 -0.160 0.000 2.146 136 F HA -0.082 4.462 4.527 0.027 0.000 0.298 136 F C 2.453 178.146 175.800 -0.178 0.000 1.096 136 F CA 0.366 58.282 58.000 -0.140 0.000 1.275 136 F CB -1.041 37.843 39.000 -0.193 0.000 1.008 136 F HN -0.001 nan 8.300 nan 0.000 0.480 137 L N -0.256 120.911 121.223 -0.094 0.000 2.042 137 L HA -0.215 4.142 4.340 0.029 0.000 0.210 137 L C 1.912 178.724 176.870 -0.097 0.000 1.076 137 L CA 1.389 56.133 54.840 -0.159 0.000 0.749 137 L CB -0.384 41.532 42.059 -0.238 0.000 0.893 137 L HN 0.076 nan 8.230 nan 0.000 0.432 138 L N -0.627 120.489 121.223 -0.177 0.000 2.610 138 L HA 0.089 4.447 4.340 0.029 0.000 0.232 138 L C 1.510 178.393 176.870 0.021 0.000 1.149 138 L CA 0.674 55.366 54.840 -0.246 0.000 0.872 138 L CB -0.398 41.060 42.059 -1.000 0.000 0.992 138 L HN 0.584 nan 8.230 nan 0.000 0.447 139 G N -0.202 108.661 108.800 0.104 0.000 2.211 139 G HA2 -0.273 3.704 3.960 0.029 0.000 0.201 139 G HA3 -0.273 3.704 3.960 0.029 0.000 0.201 139 G C 0.228 175.215 174.900 0.146 0.000 0.997 139 G CA -0.088 45.111 45.100 0.165 0.000 0.652 139 G HN 0.345 nan 8.290 nan 0.000 0.500 140 N N 1.344 120.152 118.700 0.180 0.000 2.895 140 N HA 0.317 5.075 4.740 0.029 0.000 0.277 140 N C -0.057 175.508 175.510 0.091 0.000 1.185 140 N CA 0.163 53.262 53.050 0.082 0.000 1.106 140 N CB -0.174 38.311 38.487 -0.003 0.000 1.422 140 N HN 0.377 nan 8.380 nan 0.000 0.521 141 K N 1.953 122.317 120.400 -0.059 0.000 2.292 141 K HA 0.193 4.531 4.320 0.029 0.000 0.270 141 K C -0.717 175.736 176.600 -0.245 0.000 1.062 141 K CA -0.689 55.355 56.287 -0.403 0.000 0.916 141 K CB 0.540 32.806 32.500 -0.390 0.000 1.166 141 K HN 0.289 nan 8.250 nan 0.000 0.458 142 N N 4.199 122.833 118.700 -0.110 0.000 2.518 142 N HA 0.232 4.989 4.740 0.029 0.000 0.254 142 N C -2.323 173.266 175.510 0.131 0.000 0.979 142 N CA -2.401 50.695 53.050 0.077 0.000 0.930 142 N CB 1.660 40.279 38.487 0.221 0.000 1.152 142 N HN 0.148 nan 8.380 nan 0.000 0.505 143 P HA -0.064 nan 4.420 nan 0.000 0.222 143 P C 0.805 178.218 177.300 0.187 0.000 1.147 143 P CA 1.047 64.215 63.100 0.113 0.000 0.790 143 P CB 0.378 32.111 31.700 0.055 0.000 0.780 144 Q N -1.452 118.459 119.800 0.186 0.000 2.297 144 Q HA -0.134 4.224 4.340 0.029 0.000 0.208 144 Q C 1.747 177.912 176.000 0.275 0.000 0.981 144 Q CA 1.004 56.932 55.803 0.208 0.000 0.876 144 Q CB -0.422 28.435 28.738 0.199 0.000 0.921 144 Q HN 0.295 nan 8.270 nan 0.000 0.446 145 M N -0.087 119.723 119.600 0.350 0.000 2.319 145 M HA -0.089 4.409 4.480 0.029 0.000 0.265 145 M C 1.976 178.525 176.300 0.415 0.000 1.068 145 M CA 1.125 56.655 55.300 0.382 0.000 1.118 145 M CB -0.596 32.254 32.600 0.417 0.000 1.395 145 M HN 0.285 nan 8.290 nan 0.000 0.435 146 L N 0.241 121.702 121.223 0.395 0.000 2.131 146 L HA -0.219 4.138 4.340 0.029 0.000 0.210 146 L C 2.675 179.713 176.870 0.280 0.000 1.092 146 L CA 1.203 56.250 54.840 0.345 0.000 0.759 146 L CB -0.669 41.542 42.059 0.254 0.000 0.903 146 L HN 0.457 nan 8.230 nan 0.000 0.435 147 Q N 0.456 120.391 119.800 0.226 0.000 2.378 147 Q HA -0.119 4.238 4.340 0.029 0.000 0.205 147 Q C 2.006 178.100 176.000 0.156 0.000 0.954 147 Q CA 1.416 57.322 55.803 0.173 0.000 0.901 147 Q CB 0.042 28.866 28.738 0.143 0.000 0.981 147 Q HN 0.458 nan 8.270 nan 0.000 0.483 148 V N -0.755 119.236 119.914 0.127 0.000 3.141 148 V HA -0.018 4.119 4.120 0.029 0.000 0.265 148 V C 0.639 176.647 176.094 -0.143 0.000 1.126 148 V CA 0.876 63.172 62.300 -0.006 0.000 1.141 148 V CB -0.707 31.097 31.823 -0.031 0.000 0.743 148 V HN 0.268 nan 8.190 nan 0.000 0.492 149 F N 0.204 120.241 119.950 0.144 0.000 2.668 149 F HA 0.643 5.190 4.527 0.033 0.000 0.301 149 F C 2.097 177.803 175.800 -0.157 0.000 1.106 149 F CA 0.322 58.291 58.000 -0.053 0.000 1.289 149 F CB -0.195 38.740 39.000 -0.109 0.000 1.006 149 F HN 0.195 nan 8.300 nan 0.000 0.535 150 A N 0.044 122.950 122.820 0.142 0.000 1.972 150 A HA -0.242 4.096 4.320 0.029 0.000 0.219 150 A C 1.875 179.498 177.584 0.065 0.000 1.169 150 A CA 1.656 53.755 52.037 0.103 0.000 0.635 150 A CB -1.328 17.750 19.000 0.129 0.000 0.810 150 A HN 0.633 nan 8.150 nan 0.000 0.446 151 Y N -0.946 119.406 120.300 0.086 0.000 2.680 151 Y HA 0.248 4.816 4.550 0.030 0.000 0.303 151 Y C 0.190 176.141 175.900 0.086 0.000 1.166 151 Y CA 0.257 58.400 58.100 0.072 0.000 1.344 151 Y CB -0.338 38.154 38.460 0.053 0.000 1.002 151 Y HN 0.245 nan 8.280 nan 0.000 0.537 152 D N 0.153 120.246 120.400 -0.512 0.000 2.429 152 D HA 0.277 4.935 4.640 0.029 0.000 0.255 152 D C -2.415 173.784 176.300 -0.168 0.000 1.257 152 D CA -2.469 51.318 54.000 -0.355 0.000 0.890 152 D CB 1.409 41.862 40.800 -0.579 0.000 1.267 152 D HN -0.096 nan 8.370 nan 0.000 0.521 153 P HA -0.077 nan 4.420 nan 0.000 0.216 153 P C 1.276 178.553 177.300 -0.038 0.000 1.150 153 P CA 1.313 64.394 63.100 -0.033 0.000 0.837 153 P CB 0.308 32.003 31.700 -0.008 0.000 0.786 154 A N -0.105 122.687 122.820 -0.046 0.000 1.883 154 A HA -0.132 4.205 4.320 0.029 0.000 0.217 154 A C 2.470 180.013 177.584 -0.068 0.000 1.186 154 A CA 2.300 54.310 52.037 -0.046 0.000 0.624 154 A CB -1.833 17.142 19.000 -0.042 0.000 0.822 154 A HN 0.310 nan 8.150 nan 0.000 0.444 155 G N -1.880 106.857 108.800 -0.105 0.000 2.453 155 G HA2 -0.097 3.881 3.960 0.029 0.000 0.215 155 G HA3 -0.097 3.881 3.960 0.029 0.000 0.215 155 G C 1.517 176.294 174.900 -0.205 0.000 1.147 155 G CA 0.781 45.781 45.100 -0.166 0.000 0.802 155 G HN 0.561 nan 8.290 nan 0.000 0.535 156 Q N 0.082 119.801 119.800 -0.136 0.000 2.156 156 Q HA -0.228 4.130 4.340 0.029 0.000 0.211 156 Q C 2.766 178.757 176.000 -0.015 0.000 0.995 156 Q CA 1.763 57.540 55.803 -0.043 0.000 0.877 156 Q CB -0.226 28.528 28.738 0.026 0.000 0.920 156 Q HN 0.471 nan 8.270 nan 0.000 0.416 157 A N 0.201 123.010 122.820 -0.019 0.000 1.929 157 A HA -0.130 4.208 4.320 0.029 0.000 0.216 157 A C 1.980 179.572 177.584 0.013 0.000 1.176 157 A CA 1.088 53.127 52.037 0.005 0.000 0.628 157 A CB -0.332 18.668 19.000 0.000 0.000 0.816 157 A HN 0.264 nan 8.150 nan 0.000 0.444 158 R N -0.530 119.965 120.500 -0.008 0.000 2.075 158 R HA 0.015 4.372 4.340 0.029 0.000 0.232 158 R C 2.023 178.375 176.300 0.087 0.000 1.126 158 R CA 1.262 57.382 56.100 0.034 0.000 0.963 158 R CB -0.391 29.904 30.300 -0.010 0.000 0.858 158 R HN 0.520 nan 8.270 nan 0.000 0.435 159 L N -0.217 121.013 121.223 0.013 0.000 2.042 159 L HA -0.222 4.136 4.340 0.029 0.000 0.210 159 L C 2.646 179.626 176.870 0.184 0.000 1.076 159 L CA 1.436 56.308 54.840 0.054 0.000 0.749 159 L CB -0.389 41.620 42.059 -0.083 0.000 0.893 159 L HN 0.190 nan 8.230 nan 0.000 0.432 160 R N 0.314 120.892 120.500 0.130 0.000 2.091 160 R HA -0.196 4.162 4.340 0.029 0.000 0.238 160 R C 2.187 178.531 176.300 0.075 0.000 1.136 160 R CA 1.628 57.791 56.100 0.105 0.000 0.959 160 R CB -0.070 30.276 30.300 0.076 0.000 0.856 160 R HN 0.428 nan 8.270 nan 0.000 0.437 161 E N -0.557 119.682 120.200 0.065 0.000 2.070 161 E HA -0.236 4.132 4.350 0.029 0.000 0.197 161 E C 1.994 178.609 176.600 0.025 0.000 1.004 161 E CA 1.666 58.096 56.400 0.049 0.000 0.805 161 E CB -0.275 29.461 29.700 0.059 0.000 0.744 161 E HN 0.257 nan 8.360 nan 0.000 0.451 162 V N 0.991 120.912 119.914 0.012 0.000 2.323 162 V HA -0.173 3.965 4.120 0.029 0.000 0.244 162 V C 2.186 178.259 176.094 -0.034 0.000 1.041 162 V CA 1.192 63.442 62.300 -0.084 0.000 1.025 162 V CB -0.242 31.344 31.823 -0.395 0.000 0.656 162 V HN 0.199 nan 8.190 nan 0.000 0.451 163 L N 0.863 122.108 121.223 0.036 0.000 2.103 163 L HA -0.268 4.090 4.340 0.029 0.000 0.215 163 L C 2.410 179.271 176.870 -0.015 0.000 1.080 163 L CA 2.583 57.370 54.840 -0.088 0.000 0.764 163 L CB -0.771 41.233 42.059 -0.092 0.000 0.890 163 L HN 0.521 nan 8.230 nan 0.000 0.435 164 E N -1.216 119.002 120.200 0.030 0.000 2.478 164 E HA 0.201 4.568 4.350 0.029 0.000 0.194 164 E C 0.569 177.222 176.600 0.088 0.000 1.045 164 E CA 0.236 56.687 56.400 0.084 0.000 0.868 164 E CB 0.117 29.861 29.700 0.073 0.000 0.885 164 E HN 0.544 nan 8.360 nan 0.000 0.505 165 A N 1.955 124.759 122.820 -0.026 0.000 2.282 165 A HA 0.473 4.810 4.320 0.029 0.000 0.319 165 A C -2.505 174.864 177.584 -0.360 0.000 1.121 165 A CA -1.677 50.245 52.037 -0.191 0.000 0.836 165 A CB 0.354 19.261 19.000 -0.156 0.000 1.146 165 A HN -0.160 nan 8.150 nan 0.000 0.494 166 P HA 0.081 nan 4.420 nan 0.000 0.265 166 P C 0.313 177.424 177.300 -0.316 0.000 1.193 166 P CA 0.236 62.828 63.100 -0.846 0.000 0.765 166 P CB 0.623 31.688 31.700 -1.058 0.000 0.823 167 S N 3.284 118.916 115.700 -0.113 0.000 2.606 167 S HA 0.007 4.494 4.470 0.029 0.000 0.257 167 S C 1.234 175.832 174.600 -0.004 0.000 1.327 167 S CA -0.377 57.820 58.200 -0.005 0.000 0.984 167 S CB -0.105 63.173 63.200 0.130 0.000 0.941 167 S HN 0.355 nan 8.310 nan 0.000 0.576 168 L N 0.918 122.164 121.223 0.038 0.000 2.043 168 L HA -0.074 4.283 4.340 0.029 0.000 0.212 168 L C 2.180 179.115 176.870 0.108 0.000 1.075 168 L CA 1.959 56.822 54.840 0.039 0.000 0.752 168 L CB -1.372 40.700 42.059 0.023 0.000 0.891 168 L HN 0.880 nan 8.230 nan 0.000 0.432 169 Y N 0.127 120.462 120.300 0.059 0.000 2.165 169 Y HA -0.296 4.270 4.550 0.027 0.000 0.286 169 Y C 2.469 178.406 175.900 0.060 0.000 1.155 169 Y CA 1.931 60.069 58.100 0.064 0.000 1.164 169 Y CB 0.115 38.718 38.460 0.239 0.000 0.978 169 Y HN 0.361 nan 8.280 nan 0.000 0.513 170 E N -0.295 119.907 120.200 0.004 0.000 2.106 170 E HA -0.186 4.181 4.350 0.029 0.000 0.192 170 E C 2.027 178.575 176.600 -0.086 0.000 0.984 170 E CA 1.061 57.425 56.400 -0.060 0.000 0.806 170 E CB 0.007 29.764 29.700 0.094 0.000 0.750 170 E HN 0.479 nan 8.360 nan 0.000 0.458 171 E N 0.345 120.504 120.200 -0.069 0.000 2.110 171 E HA -0.187 4.181 4.350 0.029 0.000 0.193 171 E C 1.861 178.493 176.600 0.053 0.000 0.988 171 E CA 0.640 57.020 56.400 -0.034 0.000 0.804 171 E CB -0.310 29.366 29.700 -0.041 0.000 0.745 171 E HN 0.233 nan 8.360 nan 0.000 0.458 172 F N 1.782 121.675 119.950 -0.095 0.000 2.120 172 F HA -0.196 4.348 4.527 0.028 0.000 0.300 172 F C 2.114 177.892 175.800 -0.036 0.000 1.095 172 F CA 1.250 59.211 58.000 -0.065 0.000 1.249 172 F CB -0.400 38.525 39.000 -0.126 0.000 0.995 172 F HN -0.084 nan 8.300 nan 0.000 0.480 173 L N -0.336 120.661 121.223 -0.377 0.000 2.093 173 L HA -0.175 4.183 4.340 0.029 0.000 0.208 173 L C 2.554 179.270 176.870 -0.255 0.000 1.085 173 L CA 1.366 55.925 54.840 -0.468 0.000 0.755 173 L CB -0.723 40.940 42.059 -0.660 0.000 0.904 173 L HN -0.004 nan 8.230 nan 0.000 0.435 174 R N -0.932 119.507 120.500 -0.102 0.000 2.081 174 R HA -0.212 4.146 4.340 0.029 0.000 0.235 174 R C 2.313 178.610 176.300 -0.005 0.000 1.131 174 R CA 1.732 57.826 56.100 -0.011 0.000 0.960 174 R CB -0.635 29.686 30.300 0.035 0.000 0.856 174 R HN 0.292 nan 8.270 nan 0.000 0.436 175 Y N 1.547 121.803 120.300 -0.073 0.000 2.097 175 Y HA -0.206 4.365 4.550 0.035 0.000 0.282 175 Y C 1.775 177.706 175.900 0.051 0.000 1.152 175 Y CA 1.535 59.645 58.100 0.017 0.000 1.136 175 Y CB -0.364 38.093 38.460 -0.004 0.000 0.975 175 Y HN -0.063 nan 8.280 nan 0.000 0.498 176 L N 0.137 121.101 121.223 -0.431 0.000 2.079 176 L HA -0.260 4.097 4.340 0.029 0.000 0.210 176 L C 2.850 179.619 176.870 -0.168 0.000 1.081 176 L CA 1.201 55.781 54.840 -0.433 0.000 0.752 176 L CB -1.183 40.538 42.059 -0.564 0.000 0.896 176 L HN 0.401 nan 8.230 nan 0.000 0.433 177 A N 0.369 123.096 122.820 -0.156 0.000 1.908 177 A HA -0.232 4.106 4.320 0.029 0.000 0.218 177 A C 2.377 179.878 177.584 -0.138 0.000 1.181 177 A CA 1.703 53.681 52.037 -0.099 0.000 0.627 177 A CB -0.525 18.445 19.000 -0.050 0.000 0.818 177 A HN 0.367 nan 8.150 nan 0.000 0.445 178 R N -1.891 118.493 120.500 -0.193 0.000 2.189 178 R HA -0.044 4.313 4.340 0.029 0.000 0.223 178 R C 0.445 176.319 176.300 -0.710 0.000 1.092 178 R CA 1.073 56.945 56.100 -0.381 0.000 0.989 178 R CB -0.268 29.820 30.300 -0.353 0.000 0.876 178 R HN 0.573 nan 8.270 nan 0.000 0.457 179 F N -0.402 119.394 119.950 -0.256 0.000 2.660 179 F HA 0.293 4.837 4.527 0.028 0.000 0.297 179 F C 1.443 177.123 175.800 -0.200 0.000 1.132 179 F CA 0.246 58.128 58.000 -0.197 0.000 1.372 179 F CB 0.750 39.610 39.000 -0.233 0.000 1.003 179 F HN 0.135 nan 8.300 nan 0.000 0.524 180 G N -0.642 108.074 108.800 -0.140 0.000 2.179 180 G HA2 -0.260 3.717 3.960 0.029 0.000 0.260 180 G HA3 -0.260 3.717 3.960 0.029 0.000 0.260 180 G C 0.363 175.108 174.900 -0.258 0.000 0.977 180 G CA -0.231 44.760 45.100 -0.181 0.000 0.641 180 G HN 0.419 nan 8.290 nan 0.000 0.533 181 H N 0.242 119.217 119.070 -0.159 0.000 2.836 181 H HA 0.401 4.975 4.556 0.030 0.000 0.368 181 H C 1.061 176.286 175.328 -0.171 0.000 1.164 181 H CA 0.689 56.609 56.048 -0.214 0.000 1.425 181 H CB 0.960 30.542 29.762 -0.301 0.000 1.414 181 H HN 0.450 nan 8.280 nan 0.000 0.614 182 A N 4.525 127.307 122.820 -0.062 0.000 3.037 182 A HA 0.192 4.530 4.320 0.029 0.000 0.272 182 A C 0.140 177.692 177.584 -0.054 0.000 1.723 182 A CA -0.313 51.687 52.037 -0.062 0.000 1.413 182 A CB -1.050 17.914 19.000 -0.059 0.000 1.112 182 A HN 0.337 nan 8.150 nan 0.000 0.606 183 I N 1.881 122.430 120.570 -0.034 0.000 2.354 183 I HA 0.314 4.501 4.170 0.029 0.000 0.292 183 I C -2.256 173.916 176.117 0.093 0.000 0.989 183 I CA -2.708 58.602 61.300 0.018 0.000 1.188 183 I CB 0.930 38.922 38.000 -0.012 0.000 1.342 183 I HN 0.215 nan 8.210 nan 0.000 0.457 184 P HA 0.031 nan 4.420 nan 0.000 0.265 184 P C 0.660 177.968 177.300 0.014 0.000 1.187 184 P CA -0.174 62.960 63.100 0.057 0.000 0.766 184 P CB 0.578 32.282 31.700 0.007 0.000 0.820 185 Q N 2.136 121.905 119.800 -0.052 0.000 2.234 185 Q HA -0.222 4.135 4.340 0.029 0.000 0.206 185 Q C 1.857 177.780 176.000 -0.129 0.000 0.980 185 Q CA 1.648 57.414 55.803 -0.061 0.000 0.869 185 Q CB -0.450 28.253 28.738 -0.059 0.000 0.912 185 Q HN 0.686 nan 8.270 nan 0.000 0.436 186 Q N -0.803 118.830 119.800 -0.279 0.000 2.181 186 Q HA -0.187 4.171 4.340 0.029 0.000 0.205 186 Q C 1.183 176.944 176.000 -0.399 0.000 0.980 186 Q CA 1.499 57.061 55.803 -0.402 0.000 0.862 186 Q CB -0.644 27.764 28.738 -0.550 0.000 0.905 186 Q HN 0.347 nan 8.270 nan 0.000 0.429 187 Y N 1.240 121.555 120.300 0.025 0.000 2.574 187 Y HA -0.081 4.487 4.550 0.030 0.000 0.294 187 Y C 2.188 178.263 175.900 0.291 0.000 1.142 187 Y CA 0.805 59.015 58.100 0.184 0.000 1.314 187 Y CB -0.103 38.438 38.460 0.134 0.000 0.991 187 Y HN 0.175 nan 8.280 nan 0.000 0.555 188 Q N -0.083 119.844 119.800 0.213 0.000 2.245 188 Q HA 0.258 4.615 4.340 0.029 0.000 0.201 188 Q C 0.361 176.503 176.000 0.237 0.000 0.955 188 Q CA 0.907 56.830 55.803 0.200 0.000 0.870 188 Q CB 0.152 28.939 28.738 0.082 0.000 0.945 188 Q HN 0.316 nan 8.270 nan 0.000 0.461 189 A N 0.538 123.401 122.820 0.072 0.000 2.521 189 A HA 0.594 4.931 4.320 0.029 0.000 0.298 189 A C -0.726 176.613 177.584 -0.409 0.000 1.044 189 A CA -0.816 51.184 52.037 -0.061 0.000 0.911 189 A CB 0.935 19.927 19.000 -0.013 0.000 1.376 189 A HN 0.250 nan 8.150 nan 0.000 0.392 190 R N 0.576 120.573 120.500 -0.838 0.000 2.756 190 R HA 0.659 5.017 4.340 0.029 0.000 0.273 190 R C -1.571 174.210 176.300 -0.865 0.000 1.030 190 R CA -0.706 54.911 56.100 -0.805 0.000 0.887 190 R CB 0.557 30.354 30.300 -0.839 0.000 1.274 190 R HN 0.452 nan 8.270 nan 0.000 0.461 191 D N 0.130 120.229 120.400 -0.502 0.000 2.422 191 D HA 0.154 4.812 4.640 0.029 0.000 0.227 191 D C -0.138 176.048 176.300 -0.191 0.000 1.190 191 D CA -0.549 53.281 54.000 -0.283 0.000 0.905 191 D CB 0.062 40.775 40.800 -0.145 0.000 1.034 191 D HN 0.528 nan 8.370 nan 0.000 0.507 192 W N 1.811 123.114 121.300 0.004 0.000 2.421 192 W HA -0.144 4.538 4.660 0.037 0.000 0.270 192 W C 2.571 179.082 176.519 -0.013 0.000 1.233 192 W CA 0.959 58.312 57.345 0.015 0.000 1.226 192 W CB -0.084 29.383 29.460 0.013 0.000 1.121 192 W HN 0.480 nan 8.180 nan 0.000 0.579 193 T N -1.494 113.151 114.554 0.151 0.000 3.007 193 T HA 0.082 4.450 4.350 0.029 0.000 0.270 193 T C 0.987 175.681 174.700 -0.010 0.000 1.107 193 T CA 0.599 62.717 62.100 0.029 0.000 1.118 193 T CB -0.394 68.479 68.868 0.008 0.000 0.889 193 T HN -0.001 nan 8.240 nan 0.000 0.506 194 A N 1.475 124.304 122.820 0.014 0.000 2.404 194 A HA 0.721 5.059 4.320 0.029 0.000 0.273 194 A C 0.792 178.415 177.584 0.066 0.000 1.144 194 A CA -0.294 51.752 52.037 0.014 0.000 0.806 194 A CB -0.361 18.635 19.000 -0.007 0.000 1.080 194 A HN 0.826 nan 8.150 nan 0.000 0.509 195 A N 2.727 125.577 122.820 0.050 0.000 2.565 195 A HA 0.297 4.635 4.320 0.029 0.000 0.237 195 A C 0.494 178.185 177.584 0.179 0.000 1.053 195 A CA 0.177 52.276 52.037 0.103 0.000 0.755 195 A CB -0.535 18.496 19.000 0.052 0.000 0.980 195 A HN 1.182 nan 8.150 nan 0.000 0.506 196 H N 1.694 120.868 119.070 0.173 0.000 3.167 196 H HA 0.220 4.795 4.556 0.031 0.000 0.306 196 H C -0.192 175.244 175.328 0.179 0.000 0.965 196 H CA 0.775 56.965 56.048 0.238 0.000 1.408 196 H CB 0.165 30.143 29.762 0.360 0.000 1.406 196 H HN 0.358 nan 8.280 nan 0.000 0.576 197 V N 5.231 124.995 119.914 -0.250 0.000 2.509 197 V HA 0.348 4.485 4.120 0.029 0.000 0.284 197 V C 0.654 176.529 176.094 -0.364 0.000 1.047 197 V CA -0.339 61.835 62.300 -0.209 0.000 0.952 197 V CB 1.004 32.758 31.823 -0.115 0.000 0.988 197 V HN 1.105 nan 8.190 nan 0.000 0.469 198 A N 3.309 126.084 122.820 -0.075 0.000 2.567 198 A HA 0.174 4.512 4.320 0.029 0.000 0.240 198 A C 0.164 177.787 177.584 0.065 0.000 1.053 198 A CA 0.302 52.382 52.037 0.073 0.000 0.755 198 A CB -0.169 18.913 19.000 0.137 0.000 0.978 198 A HN 0.863 nan 8.150 nan 0.000 0.507 199 D N 1.616 122.124 120.400 0.180 0.000 2.461 199 D HA 0.220 4.878 4.640 0.029 0.000 0.240 199 D C 0.319 176.725 176.300 0.178 0.000 1.094 199 D CA -0.434 53.672 54.000 0.177 0.000 0.868 199 D CB 0.656 41.620 40.800 0.274 0.000 1.062 199 D HN 0.479 nan 8.370 nan 0.000 0.530 200 D N 1.488 121.962 120.400 0.123 0.000 2.221 200 D HA -0.161 4.496 4.640 0.029 0.000 0.204 200 D C 1.707 178.061 176.300 0.090 0.000 0.982 200 D CA 1.356 55.419 54.000 0.105 0.000 0.857 200 D CB 0.174 41.019 40.800 0.074 0.000 0.934 200 D HN 0.578 nan 8.370 nan 0.000 0.475 201 T N -1.230 113.374 114.554 0.083 0.000 3.007 201 T HA -0.047 4.321 4.350 0.029 0.000 0.270 201 T C 2.138 176.856 174.700 0.030 0.000 1.107 201 T CA 0.344 62.478 62.100 0.056 0.000 1.118 201 T CB -0.275 68.624 68.868 0.050 0.000 0.889 201 T HN 0.158 nan 8.240 nan 0.000 0.506 202 L N -0.111 121.143 121.223 0.051 0.000 2.341 202 L HA 0.207 4.565 4.340 0.029 0.000 0.214 202 L C 3.033 179.864 176.870 -0.065 0.000 1.115 202 L CA 0.371 55.166 54.840 -0.075 0.000 0.820 202 L CB -0.464 41.614 42.059 0.032 0.000 0.944 202 L HN 0.243 nan 8.230 nan 0.000 0.452 203 R N 1.160 121.722 120.500 0.104 0.000 2.136 203 R HA -0.209 4.149 4.340 0.029 0.000 0.242 203 R C -0.441 175.912 176.300 0.087 0.000 1.131 203 R CA 2.507 58.691 56.100 0.139 0.000 0.937 203 R CB -1.279 29.097 30.300 0.126 0.000 0.863 203 R HN 0.218 nan 8.270 nan 0.000 0.435 204 P HA -0.119 nan 4.420 nan 0.000 0.217 204 P C 1.492 178.785 177.300 -0.012 0.000 1.150 204 P CA 1.270 64.385 63.100 0.026 0.000 0.832 204 P CB -0.102 31.605 31.700 0.012 0.000 0.787 205 V N -0.336 119.505 119.914 -0.123 0.000 2.250 205 V HA -0.260 3.877 4.120 0.029 0.000 0.250 205 V C 2.545 178.541 176.094 -0.165 0.000 1.060 205 V CA 2.143 64.297 62.300 -0.244 0.000 1.030 205 V CB -1.622 29.886 31.823 -0.525 0.000 0.643 205 V HN -0.066 nan 8.190 nan 0.000 0.445 206 F N 0.221 120.229 119.950 0.098 0.000 2.206 206 F HA -0.012 4.532 4.527 0.028 0.000 0.298 206 F C 2.452 178.419 175.800 0.277 0.000 1.090 206 F CA 0.938 59.062 58.000 0.206 0.000 1.323 206 F CB -0.811 38.337 39.000 0.246 0.000 1.028 206 F HN 0.216 nan 8.300 nan 0.000 0.492 207 E N -0.006 120.386 120.200 0.320 0.000 2.085 207 E HA -0.251 4.116 4.350 0.029 0.000 0.194 207 E C 2.326 179.064 176.600 0.230 0.000 0.994 207 E CA 1.086 57.633 56.400 0.246 0.000 0.801 207 E CB -0.238 29.552 29.700 0.150 0.000 0.743 207 E HN 0.266 nan 8.360 nan 0.000 0.453 208 R N 0.686 121.287 120.500 0.169 0.000 2.117 208 R HA -0.169 4.189 4.340 0.029 0.000 0.243 208 R C 2.214 178.664 176.300 0.249 0.000 1.143 208 R CA 1.211 57.411 56.100 0.167 0.000 0.968 208 R CB -0.130 30.219 30.300 0.082 0.000 0.863 208 R HN 0.174 nan 8.270 nan 0.000 0.444 209 I N -0.925 119.769 120.570 0.206 0.000 2.193 209 I HA -0.254 3.934 4.170 0.029 0.000 0.240 209 I C 1.586 177.761 176.117 0.098 0.000 1.084 209 I CA 1.150 62.569 61.300 0.198 0.000 1.365 209 I CB -0.249 37.824 38.000 0.121 0.000 1.064 209 I HN 0.183 nan 8.210 nan 0.000 0.410 210 Y N 0.822 121.189 120.300 0.111 0.000 2.421 210 Y HA -0.164 4.404 4.550 0.030 0.000 0.292 210 Y C 2.213 178.070 175.900 -0.071 0.000 1.136 210 Y CA 1.148 59.242 58.100 -0.011 0.000 1.255 210 Y CB -0.074 38.445 38.460 0.098 0.000 0.991 210 Y HN 0.220 nan 8.280 nan 0.000 0.552 211 E N -0.905 119.387 120.200 0.154 0.000 2.460 211 E HA 0.018 4.385 4.350 0.029 0.000 0.200 211 E C 0.285 176.920 176.600 0.059 0.000 1.011 211 E CA -0.005 56.454 56.400 0.099 0.000 0.912 211 E CB 0.251 30.023 29.700 0.120 0.000 0.953 211 E HN 0.288 nan 8.360 nan 0.000 0.494 212 N N 0.843 119.591 118.700 0.080 0.000 2.813 212 N HA 0.014 4.771 4.740 0.029 0.000 0.282 212 N C 0.849 176.334 175.510 -0.042 0.000 1.748 212 N CA 0.077 53.141 53.050 0.024 0.000 0.860 212 N CB 0.617 39.125 38.487 0.036 0.000 1.204 212 N HN -0.019 nan 8.380 nan 0.000 0.490 213 T N -1.510 112.954 114.554 -0.150 0.000 2.915 213 T HA -0.109 4.258 4.350 0.029 0.000 0.269 213 T C 1.079 175.791 174.700 0.021 0.000 1.071 213 T CA 1.078 63.041 62.100 -0.229 0.000 1.132 213 T CB 0.018 68.549 68.868 -0.561 0.000 0.878 213 T HN 0.265 nan 8.240 nan 0.000 0.479 214 D N 1.336 121.736 120.400 0.001 0.000 2.097 214 D HA -0.092 4.566 4.640 0.029 0.000 0.195 214 D C 2.324 178.688 176.300 0.108 0.000 0.989 214 D CA 1.084 55.117 54.000 0.056 0.000 0.827 214 D CB -0.274 40.525 40.800 -0.000 0.000 0.966 214 D HN 0.422 nan 8.370 nan 0.000 0.456 215 R N -0.255 120.184 120.500 -0.103 0.000 2.073 215 R HA -0.142 4.215 4.340 0.029 0.000 0.234 215 R C 0.743 176.818 176.300 -0.376 0.000 1.134 215 R CA 1.138 57.033 56.100 -0.341 0.000 0.952 215 R CB -0.007 29.850 30.300 -0.739 0.000 0.850 215 R HN 0.188 nan 8.270 nan 0.000 0.433 216 Y N 0.519 120.880 120.300 0.100 0.000 2.833 216 Y HA 0.070 4.637 4.550 0.028 0.000 0.339 216 Y C 0.819 176.766 175.900 0.078 0.000 1.032 216 Y CA -1.408 56.721 58.100 0.048 0.000 1.450 216 Y CB -0.631 37.888 38.460 0.099 0.000 1.296 216 Y HN 0.279 nan 8.280 nan 0.000 0.535 217 W N -0.204 121.187 121.300 0.150 0.000 2.381 217 W HA -0.099 4.576 4.660 0.026 0.000 0.301 217 W C 1.329 177.955 176.519 0.179 0.000 1.205 217 W CA 0.700 58.160 57.345 0.191 0.000 1.285 217 W CB -0.841 28.692 29.460 0.121 0.000 1.133 217 W HN 0.147 nan 8.180 nan 0.000 0.521 218 R N 1.155 121.410 120.500 -0.409 0.000 2.103 218 R HA -0.204 4.153 4.340 0.029 0.000 0.234 218 R C 2.214 178.484 176.300 -0.051 0.000 1.132 218 R CA 2.742 58.617 56.100 -0.374 0.000 0.925 218 R CB -0.550 29.323 30.300 -0.713 0.000 0.842 218 R HN 0.100 nan 8.270 nan 0.000 0.430 219 E N -0.329 119.901 120.200 0.050 0.000 2.097 219 E HA -0.246 4.122 4.350 0.029 0.000 0.196 219 E C 1.679 178.385 176.600 0.177 0.000 1.000 219 E CA 1.448 57.965 56.400 0.195 0.000 0.804 219 E CB -0.404 29.353 29.700 0.094 0.000 0.740 219 E HN 0.381 nan 8.360 nan 0.000 0.454 220 Y N 1.443 121.729 120.300 -0.023 0.000 2.145 220 Y HA -0.235 4.334 4.550 0.031 0.000 0.286 220 Y C 2.394 178.193 175.900 -0.168 0.000 1.145 220 Y CA 1.593 59.589 58.100 -0.173 0.000 1.148 220 Y CB -0.768 37.632 38.460 -0.100 0.000 0.981 220 Y HN 0.119 nan 8.280 nan 0.000 0.507 221 S N -0.209 115.391 115.700 -0.166 0.000 2.399 221 S HA -0.187 4.300 4.470 0.029 0.000 0.231 221 S C 2.049 176.497 174.600 -0.252 0.000 1.022 221 S CA 1.504 59.544 58.200 -0.266 0.000 0.983 221 S CB -1.016 62.155 63.200 -0.048 0.000 0.803 221 S HN 0.503 nan 8.310 nan 0.000 0.480 222 L N 0.683 121.774 121.223 -0.221 0.000 2.072 222 L HA -0.030 4.328 4.340 0.029 0.000 0.205 222 L C 2.957 179.490 176.870 -0.561 0.000 1.079 222 L CA 0.830 55.441 54.840 -0.381 0.000 0.752 222 L CB -0.790 41.026 42.059 -0.404 0.000 0.906 222 L HN 0.417 nan 8.230 nan 0.000 0.436 223 C N 0.023 119.074 119.300 -0.415 0.000 2.349 223 C HA -0.213 4.265 4.460 0.029 0.000 0.274 223 C C 2.743 177.546 174.990 -0.312 0.000 1.178 223 C CA 0.903 59.712 59.018 -0.348 0.000 1.769 223 C CB -0.786 26.855 27.740 -0.165 0.000 2.047 223 C HN 0.510 nan 8.230 nan 0.000 0.448 224 E N 0.616 120.641 120.200 -0.292 0.000 2.204 224 E HA -0.158 4.210 4.350 0.029 0.000 0.195 224 E C 1.629 178.096 176.600 -0.222 0.000 0.990 224 E CA 1.121 57.379 56.400 -0.237 0.000 0.821 224 E CB -0.574 28.948 29.700 -0.297 0.000 0.750 224 E HN 0.643 nan 8.360 nan 0.000 0.477 225 D N 0.569 120.810 120.400 -0.265 0.000 2.097 225 D HA -0.107 4.551 4.640 0.029 0.000 0.195 225 D C 2.183 178.340 176.300 -0.239 0.000 0.989 225 D CA 0.664 54.525 54.000 -0.232 0.000 0.827 225 D CB -0.202 40.443 40.800 -0.259 0.000 0.966 225 D HN 0.179 nan 8.370 nan 0.000 0.456 226 L N 0.199 121.194 121.223 -0.381 0.000 2.093 226 L HA -0.115 4.242 4.340 0.029 0.000 0.208 226 L C 2.507 179.284 176.870 -0.155 0.000 1.085 226 L CA 0.388 54.945 54.840 -0.472 0.000 0.755 226 L CB -0.175 41.303 42.059 -0.968 0.000 0.904 226 L HN -0.067 nan 8.230 nan 0.000 0.435 227 V N -0.301 119.517 119.914 -0.161 0.000 2.307 227 V HA -0.279 3.858 4.120 0.029 0.000 0.245 227 V C 2.125 178.265 176.094 0.076 0.000 1.045 227 V CA 1.820 64.073 62.300 -0.078 0.000 1.024 227 V CB -0.513 31.138 31.823 -0.285 0.000 0.651 227 V HN 0.426 nan 8.190 nan 0.000 0.449 228 D N 0.187 120.592 120.400 0.008 0.000 2.116 228 D HA -0.166 4.491 4.640 0.029 0.000 0.193 228 D C 2.168 178.533 176.300 0.108 0.000 0.998 228 D CA 1.568 55.596 54.000 0.047 0.000 0.836 228 D CB -0.466 40.329 40.800 -0.008 0.000 0.951 228 D HN 0.329 nan 8.370 nan 0.000 0.449 229 V N 0.800 120.775 119.914 0.102 0.000 2.270 229 V HA -0.241 3.896 4.120 0.029 0.000 0.245 229 V C 2.514 178.761 176.094 0.255 0.000 1.043 229 V CA 2.044 64.432 62.300 0.147 0.000 1.014 229 V CB -0.546 31.332 31.823 0.092 0.000 0.645 229 V HN 0.210 nan 8.190 nan 0.000 0.447 230 E N 0.166 120.586 120.200 0.366 0.000 2.097 230 E HA -0.253 4.115 4.350 0.029 0.000 0.196 230 E C 2.086 178.920 176.600 0.391 0.000 1.000 230 E CA 2.226 58.865 56.400 0.398 0.000 0.804 230 E CB -0.270 29.752 29.700 0.537 0.000 0.740 230 E HN 0.633 nan 8.360 nan 0.000 0.454 231 T N 0.072 114.837 114.554 0.351 0.000 2.777 231 T HA -0.173 4.194 4.350 0.029 0.000 0.266 231 T C 1.785 176.630 174.700 0.243 0.000 1.040 231 T CA 1.300 63.566 62.100 0.275 0.000 1.141 231 T CB -0.306 68.697 68.868 0.226 0.000 0.868 231 T HN 0.131 nan 8.240 nan 0.000 0.444 232 Q N 0.315 120.253 119.800 0.230 0.000 2.124 232 Q HA -0.005 4.353 4.340 0.029 0.000 0.202 232 Q C 1.804 177.973 176.000 0.282 0.000 0.977 232 Q CA 1.369 57.299 55.803 0.211 0.000 0.850 232 Q CB -0.701 28.132 28.738 0.157 0.000 0.901 232 Q HN 0.535 nan 8.270 nan 0.000 0.429 233 F N 0.448 120.526 119.950 0.213 0.000 2.146 233 F HA -0.184 4.359 4.527 0.025 0.000 0.298 233 F C 2.045 178.071 175.800 0.376 0.000 1.096 233 F CA 1.375 59.547 58.000 0.287 0.000 1.275 233 F CB -0.059 39.059 39.000 0.197 0.000 1.008 233 F HN 0.122 nan 8.300 nan 0.000 0.480 234 Q N -0.253 119.851 119.800 0.506 0.000 2.135 234 Q HA -0.216 4.141 4.340 0.029 0.000 0.204 234 Q C 2.276 178.448 176.000 0.286 0.000 0.981 234 Q CA 1.352 57.366 55.803 0.352 0.000 0.856 234 Q CB -0.951 27.913 28.738 0.210 0.000 0.902 234 Q HN 0.418 nan 8.270 nan 0.000 0.425 235 L N -0.700 120.678 121.223 0.258 0.000 2.179 235 L HA -0.061 4.296 4.340 0.029 0.000 0.208 235 L C 1.950 178.964 176.870 0.239 0.000 1.096 235 L CA 1.380 56.355 54.840 0.224 0.000 0.779 235 L CB -0.757 41.407 42.059 0.174 0.000 0.922 235 L HN 0.291 nan 8.230 nan 0.000 0.443 236 W N 0.641 122.001 121.300 0.099 0.000 2.358 236 W HA -0.195 4.486 4.660 0.035 0.000 0.303 236 W C 2.552 179.106 176.519 0.058 0.000 1.208 236 W CA 1.796 59.209 57.345 0.112 0.000 1.274 236 W CB -0.054 29.380 29.460 -0.044 0.000 1.138 236 W HN -0.014 nan 8.180 nan 0.000 0.515 237 R N -0.788 119.895 120.500 0.304 0.000 2.081 237 R HA -0.176 4.181 4.340 0.029 0.000 0.235 237 R C 2.271 178.499 176.300 -0.120 0.000 1.131 237 R CA 1.728 57.920 56.100 0.153 0.000 0.960 237 R CB -1.191 29.332 30.300 0.372 0.000 0.856 237 R HN 0.286 nan 8.270 nan 0.000 0.436 238 F N 1.669 121.530 119.950 -0.148 0.000 2.146 238 F HA -0.112 4.432 4.527 0.028 0.000 0.298 238 F C 2.367 177.942 175.800 -0.375 0.000 1.096 238 F CA 1.392 59.277 58.000 -0.192 0.000 1.275 238 F CB -0.025 38.915 39.000 -0.101 0.000 1.008 238 F HN -0.191 nan 8.300 nan 0.000 0.480 239 R N -0.905 119.318 120.500 -0.461 0.000 2.092 239 R HA -0.187 4.170 4.340 0.029 0.000 0.231 239 R C 2.491 177.917 176.300 -1.457 0.000 1.119 239 R CA 1.384 57.020 56.100 -0.773 0.000 0.970 239 R CB -1.041 28.947 30.300 -0.521 0.000 0.864 239 R HN 0.499 nan 8.270 nan 0.000 0.440 240 H N 0.654 118.560 119.070 -1.939 0.000 2.319 240 H HA -0.146 4.428 4.556 0.031 0.000 0.299 240 H C 2.058 176.718 175.328 -1.114 0.000 1.092 240 H CA 1.683 56.511 56.048 -2.033 0.000 1.302 240 H CB 0.061 28.734 29.762 -1.816 0.000 1.373 240 H HN 0.073 nan 8.280 nan 0.000 0.497 241 M N 0.859 119.880 119.600 -0.965 0.000 2.080 241 M HA -0.160 4.337 4.480 0.029 0.000 0.260 241 M C 2.136 177.979 176.300 -0.762 0.000 1.068 241 M CA 1.391 56.226 55.300 -0.774 0.000 1.109 241 M CB -0.532 31.754 32.600 -0.523 0.000 1.342 241 M HN 0.236 nan 8.290 nan 0.000 0.405 242 R N -0.364 119.626 120.500 -0.850 0.000 2.127 242 R HA -0.073 4.285 4.340 0.029 0.000 0.238 242 R C 2.024 178.006 176.300 -0.531 0.000 1.134 242 R CA 1.874 57.572 56.100 -0.671 0.000 0.975 242 R CB -1.680 28.218 30.300 -0.669 0.000 0.865 242 R HN 0.470 nan 8.270 nan 0.000 0.447 243 T N 0.961 115.140 114.554 -0.625 0.000 2.812 243 T HA -0.045 4.322 4.350 0.029 0.000 0.264 243 T C 2.112 176.559 174.700 -0.421 0.000 1.042 243 T CA 1.125 62.951 62.100 -0.458 0.000 1.140 243 T CB -0.231 68.341 68.868 -0.495 0.000 0.870 243 T HN -0.059 nan 8.240 nan 0.000 0.445 244 V N 2.252 121.831 119.914 -0.557 0.000 2.250 244 V HA -0.297 3.841 4.120 0.029 0.000 0.250 244 V C 2.557 178.421 176.094 -0.383 0.000 1.060 244 V CA 2.014 64.039 62.300 -0.459 0.000 1.030 244 V CB -0.723 30.769 31.823 -0.552 0.000 0.643 244 V HN 0.508 nan 8.190 nan 0.000 0.445 245 M N 0.069 119.404 119.600 -0.441 0.000 2.149 245 M HA -0.230 4.268 4.480 0.029 0.000 0.261 245 M C 2.364 178.517 176.300 -0.244 0.000 1.064 245 M CA 2.357 57.422 55.300 -0.393 0.000 1.102 245 M CB -0.652 31.717 32.600 -0.386 0.000 1.369 245 M HN 0.485 nan 8.290 nan 0.000 0.408 246 R N -0.150 120.217 120.500 -0.221 0.000 2.200 246 R HA 0.025 4.383 4.340 0.029 0.000 0.208 246 R C 1.546 177.780 176.300 -0.111 0.000 1.033 246 R CA 0.931 56.948 56.100 -0.138 0.000 1.000 246 R CB -0.411 29.816 30.300 -0.121 0.000 0.906 246 R HN 0.195 nan 8.270 nan 0.000 0.462 247 V N 1.722 121.551 119.914 -0.142 0.000 2.492 247 V HA -0.002 4.136 4.120 0.029 0.000 0.241 247 V C 2.098 178.168 176.094 -0.041 0.000 1.041 247 V CA 1.445 63.679 62.300 -0.108 0.000 1.057 247 V CB 0.049 31.753 31.823 -0.199 0.000 0.711 247 V HN 0.537 nan 8.190 nan 0.000 0.468 248 I N -2.807 117.719 120.570 -0.074 0.000 4.154 248 I HA 0.668 4.856 4.170 0.029 0.000 0.334 248 I C 1.221 177.291 176.117 -0.078 0.000 1.371 248 I CA 0.592 61.868 61.300 -0.040 0.000 1.110 248 I CB 0.281 38.279 38.000 -0.004 0.000 1.085 248 I HN 0.282 nan 8.210 nan 0.000 0.398 249 G N 2.744 111.461 108.800 -0.140 0.000 2.591 249 G HA2 -0.354 3.623 3.960 0.029 0.000 0.298 249 G HA3 -0.354 3.623 3.960 0.029 0.000 0.298 249 G C -0.046 174.684 174.900 -0.282 0.000 1.195 249 G CA 0.849 45.871 45.100 -0.131 0.000 0.989 249 G HN 0.363 nan 8.290 nan 0.000 0.551 250 F N 2.570 122.492 119.950 -0.047 0.000 2.772 250 F HA 0.420 4.965 4.527 0.030 0.000 0.302 250 F C 1.250 177.028 175.800 -0.037 0.000 1.136 250 F CA -0.166 57.809 58.000 -0.042 0.000 1.322 250 F CB 0.626 39.604 39.000 -0.037 0.000 0.967 250 F HN 0.136 nan 8.300 nan 0.000 0.513 251 K N 1.002 121.439 120.400 0.061 0.000 2.414 251 K HA 0.151 4.488 4.320 0.029 0.000 0.272 251 K C 0.773 177.374 176.600 0.002 0.000 0.993 251 K CA -0.336 55.965 56.287 0.022 0.000 0.964 251 K CB 0.550 33.045 32.500 -0.009 0.000 0.925 251 K HN 0.119 nan 8.250 nan 0.000 0.487 252 R N 0.849 121.347 120.500 -0.004 0.000 2.697 252 R HA -0.040 4.317 4.340 0.029 0.000 0.265 252 R C 0.586 176.866 176.300 -0.033 0.000 1.009 252 R CA 0.390 56.474 56.100 -0.027 0.000 1.099 252 R CB 0.220 30.495 30.300 -0.041 0.000 0.965 252 R HN 0.800 nan 8.270 nan 0.000 0.428 253 G N -0.187 108.589 108.800 -0.039 0.000 2.504 253 G HA2 0.099 4.077 3.960 0.029 0.000 0.288 253 G HA3 0.099 4.077 3.960 0.029 0.000 0.288 253 G C 1.147 176.036 174.900 -0.019 0.000 1.182 253 G CA -0.289 44.805 45.100 -0.010 0.000 0.894 253 G HN 0.664 nan 8.290 nan 0.000 0.521 254 T N -1.694 112.871 114.554 0.018 0.000 2.833 254 T HA -0.070 4.298 4.350 0.029 0.000 0.269 254 T C 2.275 176.971 174.700 -0.006 0.000 1.054 254 T CA 1.432 63.536 62.100 0.006 0.000 1.135 254 T CB -0.339 68.557 68.868 0.047 0.000 0.869 254 T HN 0.635 nan 8.240 nan 0.000 0.466 255 G N 0.400 109.205 108.800 0.008 0.000 2.776 255 G HA2 0.369 4.347 3.960 0.029 0.000 0.209 255 G HA3 0.369 4.347 3.960 0.029 0.000 0.209 255 G C 1.229 176.048 174.900 -0.136 0.000 1.145 255 G CA 0.130 45.216 45.100 -0.024 0.000 0.791 255 G HN 1.210 nan 8.290 nan 0.000 0.530 256 G N -0.724 107.989 108.800 -0.144 0.000 2.213 256 G HA2 -0.200 3.777 3.960 0.029 0.000 0.226 256 G HA3 -0.200 3.777 3.960 0.029 0.000 0.226 256 G C 0.781 175.526 174.900 -0.258 0.000 0.992 256 G CA 0.754 45.747 45.100 -0.179 0.000 0.632 256 G HN 1.435 nan 8.290 nan 0.000 0.511 257 S N 0.299 115.786 115.700 -0.354 0.000 2.624 257 S HA 0.575 5.062 4.470 0.029 0.000 0.263 257 S C 1.758 176.229 174.600 -0.216 0.000 1.287 257 S CA 1.008 58.934 58.200 -0.457 0.000 0.990 257 S CB 1.478 64.126 63.200 -0.920 0.000 0.950 257 S HN 1.583 nan 8.310 nan 0.000 0.561 258 S N 0.550 116.159 115.700 -0.153 0.000 2.603 258 S HA 0.419 4.907 4.470 0.029 0.000 0.220 258 S C 1.410 176.027 174.600 0.029 0.000 0.967 258 S CA 0.336 58.520 58.200 -0.027 0.000 0.920 258 S CB -1.471 61.742 63.200 0.021 0.000 0.773 258 S HN 2.021 nan 8.310 nan 0.000 0.529 259 G N 1.183 110.005 108.800 0.037 0.000 2.650 259 G HA2 -0.365 3.613 3.960 0.029 0.000 0.264 259 G HA3 -0.365 3.613 3.960 0.029 0.000 0.264 259 G C 0.669 175.586 174.900 0.029 0.000 1.263 259 G CA 0.006 45.124 45.100 0.030 0.000 0.960 259 G HN 0.727 nan 8.290 nan 0.000 0.548 260 V N 2.177 122.014 119.914 -0.127 0.000 2.250 260 V HA -0.176 3.962 4.120 0.029 0.000 0.253 260 V C 3.320 179.408 176.094 -0.010 0.000 1.065 260 V CA 3.804 65.981 62.300 -0.205 0.000 1.039 260 V CB -1.449 30.016 31.823 -0.597 0.000 0.647 260 V HN 1.654 nan 8.190 nan 0.000 0.446 261 G N -1.519 107.350 108.800 0.114 0.000 2.476 261 G HA2 -0.351 3.626 3.960 0.029 0.000 0.218 261 G HA3 -0.351 3.626 3.960 0.029 0.000 0.218 261 G C 1.611 176.606 174.900 0.158 0.000 1.164 261 G CA 1.178 46.371 45.100 0.155 0.000 0.768 261 G HN 0.530 nan 8.290 nan 0.000 0.560 262 F N 0.914 120.873 119.950 0.016 0.000 2.126 262 F HA -0.044 4.501 4.527 0.029 0.000 0.299 262 F C 2.491 178.322 175.800 0.052 0.000 1.096 262 F CA 1.117 59.128 58.000 0.018 0.000 1.255 262 F CB 0.018 39.006 39.000 -0.020 0.000 0.997 262 F HN 0.062 nan 8.300 nan 0.000 0.479 263 L N -0.268 120.956 121.223 0.001 0.000 2.072 263 L HA -0.203 4.154 4.340 0.029 0.000 0.205 263 L C 2.410 179.254 176.870 -0.045 0.000 1.079 263 L CA 1.116 55.921 54.840 -0.058 0.000 0.752 263 L CB -0.965 41.085 42.059 -0.015 0.000 0.906 263 L HN 0.150 nan 8.230 nan 0.000 0.436 264 Q N -0.020 119.768 119.800 -0.020 0.000 2.217 264 Q HA -0.296 4.061 4.340 0.029 0.000 0.209 264 Q C 2.250 178.247 176.000 -0.004 0.000 0.988 264 Q CA 1.851 57.658 55.803 0.007 0.000 0.878 264 Q CB -0.085 28.675 28.738 0.038 0.000 0.909 264 Q HN 0.560 nan 8.270 nan 0.000 0.424 265 Q N -1.085 118.695 119.800 -0.034 0.000 2.245 265 Q HA -0.030 4.327 4.340 0.029 0.000 0.201 265 Q C 2.018 177.979 176.000 -0.065 0.000 0.955 265 Q CA 0.883 56.662 55.803 -0.041 0.000 0.870 265 Q CB 0.004 28.724 28.738 -0.031 0.000 0.945 265 Q HN 0.387 nan 8.270 nan 0.000 0.461 266 A N 1.021 123.789 122.820 -0.086 0.000 1.930 266 A HA -0.129 4.208 4.320 0.029 0.000 0.217 266 A C 2.043 179.625 177.584 -0.005 0.000 1.175 266 A CA 0.878 52.893 52.037 -0.038 0.000 0.627 266 A CB -0.584 18.438 19.000 0.036 0.000 0.815 266 A HN 0.279 nan 8.150 nan 0.000 0.443 267 L N -0.658 120.583 121.223 0.030 0.000 2.127 267 L HA -0.229 4.129 4.340 0.029 0.000 0.211 267 L C 2.978 179.836 176.870 -0.021 0.000 1.089 267 L CA 1.041 55.909 54.840 0.046 0.000 0.757 267 L CB -0.365 41.744 42.059 0.083 0.000 0.899 267 L HN 0.445 nan 8.230 nan 0.000 0.434 268 A N -0.398 122.399 122.820 -0.039 0.000 2.067 268 A HA 0.010 4.348 4.320 0.029 0.000 0.219 268 A C 1.195 178.712 177.584 -0.112 0.000 1.158 268 A CA 0.557 52.556 52.037 -0.063 0.000 0.661 268 A CB -0.500 18.477 19.000 -0.038 0.000 0.801 268 A HN 0.272 nan 8.150 nan 0.000 0.452 269 L N -0.713 120.421 121.223 -0.149 0.000 2.453 269 L HA 0.416 4.774 4.340 0.029 0.000 0.261 269 L C 0.474 177.141 176.870 -0.339 0.000 1.179 269 L CA -0.176 54.527 54.840 -0.229 0.000 0.813 269 L CB 1.038 42.932 42.059 -0.274 0.000 1.110 269 L HN 0.121 nan 8.230 nan 0.000 0.466 270 T N -0.406 113.925 114.554 -0.371 0.000 2.921 270 T HA 0.417 4.784 4.350 0.029 0.000 0.297 270 T C 0.459 174.891 174.700 -0.447 0.000 1.013 270 T CA -0.410 61.452 62.100 -0.397 0.000 0.990 270 T CB 0.679 69.376 68.868 -0.285 0.000 1.023 270 T HN 0.326 nan 8.240 nan 0.000 0.447 271 F N 2.854 122.510 119.950 -0.489 0.000 2.149 271 F HA 0.347 4.895 4.527 0.036 0.000 0.294 271 F C 0.782 176.120 175.800 -0.770 0.000 1.095 271 F CA 0.569 58.078 58.000 -0.818 0.000 1.276 271 F CB 0.142 38.132 39.000 -1.683 0.000 1.023 271 F HN 0.521 nan 8.300 nan 0.000 0.480 272 F N 0.457 120.344 119.950 -0.106 0.000 2.523 272 F HA 0.373 4.917 4.527 0.028 0.000 0.322 272 F C -1.796 173.937 175.800 -0.112 0.000 1.361 272 F CA -3.366 54.274 58.000 -0.599 0.000 1.151 272 F CB -0.465 38.197 39.000 -0.563 0.000 1.391 272 F HN -0.203 nan 8.300 nan 0.000 0.566 273 P HA -0.160 nan 4.420 nan 0.000 0.217 273 P C 0.905 178.401 177.300 0.328 0.000 1.150 273 P CA 1.534 64.793 63.100 0.264 0.000 0.832 273 P CB 0.463 32.297 31.700 0.225 0.000 0.787 274 E N -0.090 120.355 120.200 0.408 0.000 2.204 274 E HA -0.073 4.295 4.350 0.029 0.000 0.194 274 E C 2.219 178.988 176.600 0.281 0.000 0.989 274 E CA 0.601 57.260 56.400 0.432 0.000 0.824 274 E CB -1.015 29.067 29.700 0.638 0.000 0.756 274 E HN 0.227 nan 8.360 nan 0.000 0.477 275 L N -0.445 120.831 121.223 0.089 0.000 2.012 275 L HA -0.191 4.167 4.340 0.029 0.000 0.210 275 L C 1.959 178.699 176.870 -0.217 0.000 1.073 275 L CA 1.310 56.020 54.840 -0.215 0.000 0.748 275 L CB -0.368 41.497 42.059 -0.323 0.000 0.891 275 L HN 0.163 nan 8.230 nan 0.000 0.431 276 F N -0.211 119.745 119.950 0.010 0.000 2.206 276 F HA -0.164 4.380 4.527 0.028 0.000 0.298 276 F C 2.357 178.164 175.800 0.012 0.000 1.090 276 F CA 0.956 58.959 58.000 0.005 0.000 1.323 276 F CB -0.428 38.584 39.000 0.019 0.000 1.028 276 F HN 0.088 nan 8.300 nan 0.000 0.492 277 D N -0.087 120.444 120.400 0.219 0.000 2.144 277 D HA -0.151 4.507 4.640 0.029 0.000 0.199 277 D C 2.506 178.871 176.300 0.108 0.000 0.984 277 D CA 0.940 55.035 54.000 0.158 0.000 0.834 277 D CB -0.664 40.242 40.800 0.178 0.000 0.955 277 D HN 0.113 nan 8.370 nan 0.000 0.465 278 V N 0.791 120.761 119.914 0.093 0.000 2.688 278 V HA -0.258 3.880 4.120 0.029 0.000 0.256 278 V C 2.175 178.244 176.094 -0.042 0.000 1.084 278 V CA 1.457 63.787 62.300 0.049 0.000 1.103 278 V CB -0.218 31.648 31.823 0.073 0.000 0.688 278 V HN 0.017 nan 8.190 nan 0.000 0.480 279 R N -0.529 119.935 120.500 -0.059 0.000 2.159 279 R HA -0.122 4.236 4.340 0.029 0.000 0.237 279 R C 2.286 178.576 176.300 -0.017 0.000 1.131 279 R CA 1.809 57.867 56.100 -0.071 0.000 0.982 279 R CB -0.921 29.362 30.300 -0.028 0.000 0.868 279 R HN 0.433 nan 8.270 nan 0.000 0.453 280 T N -0.960 113.604 114.554 0.017 0.000 3.035 280 T HA -0.049 4.319 4.350 0.029 0.000 0.268 280 T C 1.203 175.919 174.700 0.027 0.000 1.109 280 T CA 1.454 63.572 62.100 0.029 0.000 1.119 280 T CB -0.012 68.883 68.868 0.045 0.000 0.900 280 T HN 0.454 nan 8.240 nan 0.000 0.503 281 S N -0.972 114.743 115.700 0.025 0.000 2.728 281 S HA 0.282 4.769 4.470 0.029 0.000 0.257 281 S C 0.305 174.924 174.600 0.032 0.000 1.060 281 S CA -0.453 57.767 58.200 0.033 0.000 1.126 281 S CB 0.001 63.230 63.200 0.048 0.000 1.099 281 S HN 0.156 nan 8.310 nan 0.000 0.617 282 V N 2.984 122.905 119.914 0.011 0.000 2.655 282 V HA 0.583 4.720 4.120 0.029 0.000 0.300 282 V C 1.093 177.207 176.094 0.033 0.000 1.044 282 V CA 0.419 62.730 62.300 0.018 0.000 1.095 282 V CB 0.684 32.474 31.823 -0.056 0.000 0.952 282 V HN 0.546 nan 8.190 nan 0.000 0.485 283 G N 3.830 112.662 108.800 0.054 0.000 2.621 283 G HA2 0.410 4.388 3.960 0.029 0.000 0.271 283 G HA3 0.410 4.388 3.960 0.029 0.000 0.271 283 G C -0.077 174.858 174.900 0.058 0.000 1.236 283 G CA -0.201 44.930 45.100 0.052 0.000 0.958 283 G HN 1.324 nan 8.290 nan 0.000 0.512 284 V N 0.084 120.030 119.914 0.053 0.000 5.008 284 V HA -0.213 3.925 4.120 0.029 0.000 0.396 284 V C 0.452 176.577 176.094 0.052 0.000 0.688 284 V CA 1.156 63.486 62.300 0.048 0.000 1.527 284 V CB -1.171 30.674 31.823 0.038 0.000 1.817 284 V HN 1.065 nan 8.190 nan 0.000 0.473 285 D N 5.354 125.782 120.400 0.047 0.000 2.401 285 D HA 0.203 4.860 4.640 0.029 0.000 0.254 285 D C 0.648 176.961 176.300 0.021 0.000 1.192 285 D CA -0.039 53.978 54.000 0.028 0.000 0.885 285 D CB 0.531 41.338 40.800 0.012 0.000 1.147 285 D HN 0.606 nan 8.370 nan 0.000 0.478 286 N N 0.000 118.711 118.700 0.018 0.000 1.763 286 N HA 0.000 4.758 4.740 0.029 0.000 0.220 286 N CA 0.000 53.058 53.050 0.014 0.000 0.885 286 N CB 0.000 38.499 38.487 0.020 0.000 1.341 286 N HN 0.000 nan 8.380 nan 0.000 0.667