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 1ba2_1_B DATA FIRST_RESID 1 DATA SEQUENCE KDTIALVVST LNNPFFVSLK DGAQKEADKL GYNLVVLDSQ NNPAKELANV DATA SEQUENCE QDLTVRGTKI LLINPTRSDA VGNAVKMANQ ANIPVITLDR QATKGEVVSH DATA SEQUENCE IASDNVLGGK IAGDYIAKKA GEGAKVIELQ GIAGTSAARE RGEGFQQAVA DATA SEQUENCE AHKFNVLASQ PADFDRIKGL NVMQNLLTAH PDVQAVFAQN DEMALGALRA DATA SEQUENCE LQTAGKSDVM VVGFDGTPDG EKAVNDGKLA ATIAQLPDQI GAKGVETADK DATA SEQUENCE VLKGEKVQAK YPVDLKLVVK Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.604 176.600 0.006 0.000 0.988 1 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 1 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 2 D N 2.238 122.646 120.400 0.014 0.000 2.382 2 D HA 0.093 4.735 4.640 0.003 0.000 0.240 2 D C -0.339 176.102 176.300 0.236 0.000 1.146 2 D CA 0.422 54.505 54.000 0.140 0.000 0.897 2 D CB 1.324 42.277 40.800 0.256 0.000 1.197 2 D HN 0.369 nan 8.370 nan 0.000 0.432 3 T N 1.819 116.475 114.554 0.170 0.000 2.779 3 T HA 0.472 4.824 4.350 0.003 0.000 0.280 3 T C 0.438 175.172 174.700 0.056 0.000 0.987 3 T CA -0.494 61.678 62.100 0.119 0.000 0.966 3 T CB 0.873 69.777 68.868 0.061 0.000 0.933 3 T HN 0.154 nan 8.240 nan 0.000 0.442 4 I N 2.505 123.073 120.570 -0.004 0.000 2.412 4 I HA 0.632 4.804 4.170 0.003 0.000 0.296 4 I C 0.190 176.275 176.117 -0.053 0.000 0.987 4 I CA -0.942 60.293 61.300 -0.108 0.000 1.180 4 I CB 1.501 39.345 38.000 -0.261 0.000 1.340 4 I HN 0.643 nan 8.210 nan 0.000 0.455 5 A N 6.666 129.458 122.820 -0.048 0.000 2.330 5 A HA 0.744 5.066 4.320 0.003 0.000 0.327 5 A C -1.183 176.385 177.584 -0.027 0.000 1.155 5 A CA -0.456 51.565 52.037 -0.025 0.000 0.803 5 A CB 1.296 20.288 19.000 -0.013 0.000 1.208 5 A HN 0.563 nan 8.150 nan 0.000 0.477 6 L N 3.462 124.676 121.223 -0.016 0.000 2.325 6 L HA 0.662 5.004 4.340 0.003 0.000 0.281 6 L C -1.179 175.693 176.870 0.002 0.000 1.004 6 L CA -0.280 54.556 54.840 -0.008 0.000 0.823 6 L CB 1.725 43.780 42.059 -0.007 0.000 1.236 6 L HN 0.350 nan 8.230 nan 0.000 0.415 7 V N 6.270 126.188 119.914 0.007 0.000 2.328 7 V HA 0.419 4.541 4.120 0.003 0.000 0.278 7 V C -0.032 176.071 176.094 0.014 0.000 1.021 7 V CA -0.548 61.755 62.300 0.006 0.000 0.838 7 V CB 1.440 33.265 31.823 0.004 0.000 0.999 7 V HN 0.629 nan 8.190 nan 0.000 0.447 8 V N 5.486 125.405 119.914 0.008 0.000 2.539 8 V HA 0.302 4.424 4.120 0.003 0.000 0.292 8 V C 1.547 177.601 176.094 -0.067 0.000 1.045 8 V CA 0.739 63.046 62.300 0.011 0.000 0.945 8 V CB 2.288 34.138 31.823 0.045 0.000 0.993 8 V HN 1.049 nan 8.190 nan 0.000 0.464 9 S N 4.188 119.805 115.700 -0.139 0.000 2.374 9 S HA -0.089 4.383 4.470 0.003 0.000 0.227 9 S C 0.864 175.285 174.600 -0.300 0.000 1.037 9 S CA 1.501 59.558 58.200 -0.240 0.000 1.024 9 S CB -0.257 62.745 63.200 -0.330 0.000 0.861 9 S HN 1.213 nan 8.310 nan 0.000 0.456 10 T N -1.337 112.963 114.554 -0.423 0.000 2.775 10 T HA 0.510 4.862 4.350 0.003 0.000 0.320 10 T C -1.255 173.345 174.700 -0.167 0.000 1.597 10 T CA -0.761 61.173 62.100 -0.277 0.000 1.022 10 T CB 0.910 69.605 68.868 -0.288 0.000 1.485 10 T HN 0.162 nan 8.240 nan 0.000 0.494 11 L N 3.235 124.438 121.223 -0.032 0.000 3.066 11 L HA 0.355 4.698 4.340 0.003 0.000 0.265 11 L C 1.068 177.989 176.870 0.084 0.000 1.232 11 L CA -0.276 54.604 54.840 0.067 0.000 1.031 11 L CB 0.133 42.221 42.059 0.048 0.000 1.379 11 L HN 0.661 nan 8.230 nan 0.000 0.563 12 N N -0.577 118.165 118.700 0.071 0.000 2.327 12 N HA 0.047 4.789 4.740 0.003 0.000 0.231 12 N C -0.243 175.345 175.510 0.130 0.000 1.130 12 N CA -0.066 53.029 53.050 0.075 0.000 0.845 12 N CB 0.006 38.513 38.487 0.034 0.000 1.073 12 N HN 0.175 nan 8.380 nan 0.000 0.496 13 N N -0.136 118.697 118.700 0.223 0.000 2.371 13 N HA 0.376 5.118 4.740 0.003 0.000 0.280 13 N C -2.534 173.117 175.510 0.235 0.000 1.084 13 N CA -1.596 51.607 53.050 0.254 0.000 0.892 13 N CB 2.063 40.779 38.487 0.383 0.000 1.653 13 N HN -0.275 nan 8.380 nan 0.000 0.480 14 P HA -0.045 nan 4.420 nan 0.000 0.218 14 P C 1.263 178.592 177.300 0.048 0.000 1.148 14 P CA 0.854 64.002 63.100 0.080 0.000 0.822 14 P CB 0.014 31.744 31.700 0.050 0.000 0.784 15 F N 0.062 119.932 119.950 -0.133 0.000 2.043 15 F HA -0.256 4.274 4.527 0.005 0.000 0.297 15 F C 1.902 177.481 175.800 -0.369 0.000 1.121 15 F CA 1.812 59.612 58.000 -0.333 0.000 1.199 15 F CB -0.903 37.744 39.000 -0.589 0.000 0.968 15 F HN -0.216 nan 8.300 nan 0.000 0.478 16 F N -0.404 119.658 119.950 0.187 0.000 2.259 16 F HA -0.102 4.427 4.527 0.003 0.000 0.298 16 F C 2.270 178.056 175.800 -0.025 0.000 1.088 16 F CA 0.985 59.021 58.000 0.061 0.000 1.358 16 F CB -1.310 37.773 39.000 0.139 0.000 1.040 16 F HN -0.192 nan 8.300 nan 0.000 0.505 17 V N -0.940 119.056 119.914 0.136 0.000 2.343 17 V HA -0.273 3.849 4.120 0.003 0.000 0.247 17 V C 2.352 178.433 176.094 -0.023 0.000 1.051 17 V CA 2.129 64.463 62.300 0.056 0.000 1.036 17 V CB -0.876 30.977 31.823 0.049 0.000 0.654 17 V HN 0.298 nan 8.190 nan 0.000 0.451 18 S N -0.287 115.357 115.700 -0.093 0.000 2.368 18 S HA -0.132 4.340 4.470 0.003 0.000 0.224 18 S C 1.906 176.393 174.600 -0.189 0.000 1.029 18 S CA 1.627 59.737 58.200 -0.151 0.000 0.988 18 S CB -0.360 62.713 63.200 -0.212 0.000 0.838 18 S HN 0.541 nan 8.310 nan 0.000 0.462 19 L N 1.759 122.822 121.223 -0.266 0.000 2.012 19 L HA -0.186 4.156 4.340 0.003 0.000 0.210 19 L C 2.421 179.236 176.870 -0.092 0.000 1.073 19 L CA 1.814 56.522 54.840 -0.219 0.000 0.748 19 L CB -0.353 41.569 42.059 -0.229 0.000 0.891 19 L HN 0.245 nan 8.230 nan 0.000 0.431 20 K N -0.411 119.968 120.400 -0.036 0.000 2.032 20 K HA -0.245 4.077 4.320 0.003 0.000 0.209 20 K C 1.679 178.263 176.600 -0.027 0.000 1.048 20 K CA 2.101 58.381 56.287 -0.012 0.000 0.927 20 K CB -0.192 32.319 32.500 0.017 0.000 0.712 20 K HN 0.386 nan 8.250 nan 0.000 0.441 21 D N -0.169 120.208 120.400 -0.038 0.000 2.117 21 D HA -0.118 4.524 4.640 0.003 0.000 0.197 21 D C 1.867 178.141 176.300 -0.043 0.000 0.987 21 D CA 1.487 55.465 54.000 -0.036 0.000 0.829 21 D CB -0.493 40.283 40.800 -0.040 0.000 0.961 21 D HN 0.518 nan 8.370 nan 0.000 0.460 22 G N 0.664 109.426 108.800 -0.064 0.000 2.408 22 G HA2 -0.130 3.832 3.960 0.003 0.000 0.217 22 G HA3 -0.130 3.832 3.960 0.003 0.000 0.217 22 G C 1.716 176.585 174.900 -0.052 0.000 1.150 22 G CA 1.094 46.156 45.100 -0.064 0.000 0.776 22 G HN 0.391 nan 8.290 nan 0.000 0.542 23 A N 0.266 123.056 122.820 -0.050 0.000 1.902 23 A HA -0.074 4.248 4.320 0.003 0.000 0.217 23 A C 2.305 179.873 177.584 -0.026 0.000 1.181 23 A CA 2.225 54.237 52.037 -0.042 0.000 0.623 23 A CB -0.483 18.493 19.000 -0.040 0.000 0.818 23 A HN 0.396 nan 8.150 nan 0.000 0.443 24 Q N 0.228 120.017 119.800 -0.018 0.000 2.061 24 Q HA -0.196 4.146 4.340 0.003 0.000 0.204 24 Q C 2.082 178.082 176.000 0.000 0.000 0.984 24 Q CA 2.425 58.226 55.803 -0.005 0.000 0.846 24 Q CB -0.308 28.427 28.738 -0.005 0.000 0.902 24 Q HN 0.667 nan 8.270 nan 0.000 0.421 25 K N -0.308 120.087 120.400 -0.010 0.000 2.057 25 K HA -0.241 4.081 4.320 0.003 0.000 0.207 25 K C 1.962 178.562 176.600 -0.000 0.000 1.049 25 K CA 1.691 57.974 56.287 -0.007 0.000 0.931 25 K CB -0.141 32.349 32.500 -0.017 0.000 0.714 25 K HN 0.170 nan 8.250 nan 0.000 0.440 26 E N 0.421 120.618 120.200 -0.005 0.000 2.077 26 E HA -0.121 4.232 4.350 0.003 0.000 0.193 26 E C 1.669 178.294 176.600 0.042 0.000 0.989 26 E CA 1.505 57.908 56.400 0.004 0.000 0.800 26 E CB -0.220 29.470 29.700 -0.017 0.000 0.746 26 E HN 0.406 nan 8.360 nan 0.000 0.452 27 A N 0.816 123.663 122.820 0.046 0.000 1.902 27 A HA -0.213 4.109 4.320 0.003 0.000 0.217 27 A C 1.887 179.537 177.584 0.110 0.000 1.181 27 A CA 1.926 54.030 52.037 0.111 0.000 0.623 27 A CB -0.761 18.282 19.000 0.072 0.000 0.818 27 A HN 0.275 nan 8.150 nan 0.000 0.443 28 D N -0.376 120.057 120.400 0.055 0.000 2.092 28 D HA -0.185 4.457 4.640 0.003 0.000 0.193 28 D C 1.898 178.213 176.300 0.026 0.000 0.994 28 D CA 1.770 55.790 54.000 0.034 0.000 0.828 28 D CB -0.348 40.462 40.800 0.016 0.000 0.963 28 D HN 0.637 nan 8.370 nan 0.000 0.450 29 K N 0.560 120.974 120.400 0.025 0.000 2.074 29 K HA -0.108 4.214 4.320 0.003 0.000 0.209 29 K C 1.889 178.499 176.600 0.016 0.000 1.048 29 K CA 0.992 57.288 56.287 0.015 0.000 0.926 29 K CB -0.135 32.372 32.500 0.012 0.000 0.713 29 K HN 0.138 nan 8.250 nan 0.000 0.444 30 L N -0.339 120.915 121.223 0.052 0.000 2.591 30 L HA 0.170 4.512 4.340 0.003 0.000 0.228 30 L C 0.989 177.808 176.870 -0.086 0.000 1.133 30 L CA 0.415 55.281 54.840 0.044 0.000 0.880 30 L CB 0.099 42.279 42.059 0.203 0.000 1.033 30 L HN 0.646 nan 8.230 nan 0.000 0.450 31 G N -0.766 107.995 108.800 -0.065 0.000 2.137 31 G HA2 -0.302 3.660 3.960 0.003 0.000 0.237 31 G HA3 -0.302 3.660 3.960 0.003 0.000 0.237 31 G C -0.202 174.572 174.900 -0.211 0.000 1.002 31 G CA -0.327 44.689 45.100 -0.140 0.000 0.702 31 G HN 0.245 nan 8.290 nan 0.000 0.515 32 Y N 0.157 120.450 120.300 -0.011 0.000 2.453 32 Y HA 0.516 5.069 4.550 0.004 0.000 0.326 32 Y C 0.792 176.687 175.900 -0.009 0.000 1.186 32 Y CA -1.012 57.082 58.100 -0.010 0.000 1.200 32 Y CB 1.011 39.464 38.460 -0.012 0.000 1.247 32 Y HN 0.128 nan 8.280 nan 0.000 0.482 33 N N 2.158 120.976 118.700 0.196 0.000 2.434 33 N HA 0.266 5.008 4.740 0.003 0.000 0.272 33 N C -1.788 173.777 175.510 0.091 0.000 1.040 33 N CA -0.429 52.684 53.050 0.104 0.000 0.956 33 N CB 0.800 39.332 38.487 0.076 0.000 1.108 33 N HN 0.457 nan 8.380 nan 0.000 0.481 34 L N 4.946 126.201 121.223 0.054 0.000 2.296 34 L HA 0.420 4.762 4.340 0.003 0.000 0.286 34 L C -1.016 175.863 176.870 0.015 0.000 1.023 34 L CA -0.594 54.260 54.840 0.024 0.000 0.812 34 L CB 1.500 43.567 42.059 0.013 0.000 1.223 34 L HN 0.181 nan 8.230 nan 0.000 0.421 35 V N 6.084 126.002 119.914 0.008 0.000 2.370 35 V HA 0.492 4.614 4.120 0.003 0.000 0.279 35 V C -0.359 175.735 176.094 0.001 0.000 1.029 35 V CA -0.573 61.730 62.300 0.006 0.000 0.870 35 V CB 1.643 33.470 31.823 0.006 0.000 0.984 35 V HN 0.523 nan 8.190 nan 0.000 0.451 36 V N 6.923 126.839 119.914 0.003 0.000 2.448 36 V HA 0.528 4.650 4.120 0.003 0.000 0.295 36 V C -0.326 175.770 176.094 0.003 0.000 1.025 36 V CA -0.507 61.795 62.300 0.003 0.000 0.859 36 V CB 1.679 33.506 31.823 0.006 0.000 0.988 36 V HN 0.630 nan 8.190 nan 0.000 0.431 37 L N 3.633 124.857 121.223 0.001 0.000 2.356 37 L HA 0.584 4.926 4.340 0.003 0.000 0.277 37 L C -0.715 176.152 176.870 -0.006 0.000 0.996 37 L CA -0.561 54.278 54.840 -0.002 0.000 0.822 37 L CB 2.104 44.162 42.059 -0.003 0.000 1.256 37 L HN 0.546 nan 8.230 nan 0.000 0.413 38 D N 1.009 121.403 120.400 -0.009 0.000 2.280 38 D HA 0.183 4.825 4.640 0.003 0.000 0.243 38 D C 0.574 176.856 176.300 -0.029 0.000 1.129 38 D CA -0.080 53.908 54.000 -0.020 0.000 0.848 38 D CB 1.769 42.560 40.800 -0.015 0.000 1.107 38 D HN 0.373 nan 8.370 nan 0.000 0.471 39 S N 2.521 118.194 115.700 -0.045 0.000 2.527 39 S HA -0.066 4.406 4.470 0.003 0.000 0.222 39 S C 0.545 175.112 174.600 -0.055 0.000 0.985 39 S CA 0.028 58.200 58.200 -0.046 0.000 0.921 39 S CB -0.161 63.007 63.200 -0.053 0.000 0.772 39 S HN 0.678 nan 8.310 nan 0.000 0.529 40 Q N 0.932 120.693 119.800 -0.067 0.000 2.457 40 Q HA -0.234 4.108 4.340 0.003 0.000 0.283 40 Q C -0.346 175.611 176.000 -0.072 0.000 1.234 40 Q CA 0.352 56.117 55.803 -0.064 0.000 0.877 40 Q CB -1.744 26.971 28.738 -0.038 0.000 1.250 40 Q HN 0.431 nan 8.270 nan 0.000 0.481 41 N N -0.277 118.363 118.700 -0.101 0.000 2.713 41 N HA -0.175 4.567 4.740 0.003 0.000 0.251 41 N C -0.775 174.699 175.510 -0.060 0.000 1.117 41 N CA 1.347 54.340 53.050 -0.095 0.000 0.770 41 N CB -0.633 37.797 38.487 -0.094 0.000 1.137 41 N HN 0.539 nan 8.380 nan 0.000 0.566 42 N N 0.499 119.170 118.700 -0.048 0.000 2.424 42 N HA 0.267 5.009 4.740 0.003 0.000 0.271 42 N C -1.551 173.941 175.510 -0.029 0.000 0.985 42 N CA -1.743 51.287 53.050 -0.033 0.000 0.921 42 N CB 1.526 39.997 38.487 -0.028 0.000 1.149 42 N HN -0.080 nan 8.380 nan 0.000 0.492 43 P HA -0.091 nan 4.420 nan 0.000 0.217 43 P C 0.879 178.170 177.300 -0.015 0.000 1.150 43 P CA 1.055 64.144 63.100 -0.018 0.000 0.832 43 P CB 0.280 31.971 31.700 -0.015 0.000 0.787 44 A N 0.348 123.160 122.820 -0.014 0.000 1.898 44 A HA -0.181 4.141 4.320 0.003 0.000 0.216 44 A C 2.370 179.947 177.584 -0.012 0.000 1.181 44 A CA 2.183 54.213 52.037 -0.011 0.000 0.620 44 A CB -1.098 17.896 19.000 -0.010 0.000 0.819 44 A HN 0.077 nan 8.150 nan 0.000 0.442 45 K N 0.437 120.828 120.400 -0.015 0.000 2.097 45 K HA -0.164 4.158 4.320 0.003 0.000 0.206 45 K C 1.913 178.504 176.600 -0.015 0.000 1.049 45 K CA 1.938 58.216 56.287 -0.015 0.000 0.933 45 K CB -0.303 32.185 32.500 -0.019 0.000 0.717 45 K HN 0.627 nan 8.250 nan 0.000 0.442 46 E N -0.259 119.930 120.200 -0.018 0.000 2.058 46 E HA -0.218 4.135 4.350 0.003 0.000 0.194 46 E C 1.900 178.494 176.600 -0.009 0.000 0.997 46 E CA 1.395 57.785 56.400 -0.016 0.000 0.801 46 E CB -0.216 29.473 29.700 -0.018 0.000 0.746 46 E HN 0.273 nan 8.360 nan 0.000 0.450 47 L N 0.766 121.984 121.223 -0.008 0.000 2.046 47 L HA -0.062 4.280 4.340 0.003 0.000 0.208 47 L C 2.262 179.130 176.870 -0.004 0.000 1.077 47 L CA 2.194 57.032 54.840 -0.005 0.000 0.747 47 L CB -0.686 41.370 42.059 -0.005 0.000 0.896 47 L HN 0.196 nan 8.230 nan 0.000 0.432 48 A N -0.422 122.395 122.820 -0.006 0.000 1.933 48 A HA -0.201 4.121 4.320 0.003 0.000 0.218 48 A C 2.077 179.659 177.584 -0.004 0.000 1.175 48 A CA 1.761 53.795 52.037 -0.005 0.000 0.628 48 A CB -0.761 18.235 19.000 -0.005 0.000 0.814 48 A HN 0.610 nan 8.150 nan 0.000 0.444 49 N N 0.253 118.950 118.700 -0.005 0.000 2.084 49 N HA -0.121 4.621 4.740 0.003 0.000 0.190 49 N C 1.756 177.265 175.510 -0.002 0.000 1.030 49 N CA 1.648 54.695 53.050 -0.004 0.000 0.849 49 N CB -0.660 37.823 38.487 -0.007 0.000 1.012 49 N HN 0.258 nan 8.380 nan 0.000 0.423 50 V N 1.914 121.827 119.914 -0.002 0.000 2.287 50 V HA -0.241 3.881 4.120 0.003 0.000 0.248 50 V C 2.420 178.514 176.094 0.001 0.000 1.053 50 V CA 1.570 63.870 62.300 0.000 0.000 1.027 50 V CB -0.612 31.212 31.823 0.001 0.000 0.646 50 V HN 0.339 nan 8.190 nan 0.000 0.447 51 Q N -0.542 119.259 119.800 0.000 0.000 2.077 51 Q HA -0.267 4.075 4.340 0.003 0.000 0.206 51 Q C 2.157 178.158 176.000 0.001 0.000 0.989 51 Q CA 1.959 57.763 55.803 0.001 0.000 0.853 51 Q CB -0.310 28.428 28.738 -0.000 0.000 0.907 51 Q HN 0.660 nan 8.270 nan 0.000 0.418 52 D N 0.351 120.751 120.400 0.000 0.000 2.178 52 D HA -0.116 4.526 4.640 0.003 0.000 0.201 52 D C 1.938 178.240 176.300 0.002 0.000 0.980 52 D CA 0.843 54.843 54.000 0.001 0.000 0.842 52 D CB 0.078 40.878 40.800 0.000 0.000 0.948 52 D HN 0.245 nan 8.370 nan 0.000 0.472 53 L N 0.841 122.066 121.223 0.002 0.000 2.141 53 L HA -0.133 4.209 4.340 0.003 0.000 0.209 53 L C 2.801 179.673 176.870 0.004 0.000 1.094 53 L CA 1.305 56.146 54.840 0.003 0.000 0.763 53 L CB -0.601 41.459 42.059 0.001 0.000 0.908 53 L HN 0.121 nan 8.230 nan 0.000 0.437 54 T N -2.626 111.930 114.554 0.003 0.000 2.821 54 T HA -0.128 4.225 4.350 0.003 0.000 0.267 54 T C 1.779 176.482 174.700 0.005 0.000 1.046 54 T CA 1.206 63.308 62.100 0.004 0.000 1.139 54 T CB -0.751 68.120 68.868 0.004 0.000 0.871 54 T HN 0.266 nan 8.240 nan 0.000 0.454 55 V N -0.216 119.700 119.914 0.004 0.000 2.548 55 V HA 0.173 4.295 4.120 0.003 0.000 0.249 55 V C 2.660 178.757 176.094 0.005 0.000 1.055 55 V CA 1.055 63.358 62.300 0.004 0.000 1.065 55 V CB -0.917 30.908 31.823 0.003 0.000 0.681 55 V HN 0.325 nan 8.190 nan 0.000 0.462 56 R N 1.164 121.667 120.500 0.005 0.000 2.115 56 R HA 0.174 4.516 4.340 0.003 0.000 0.226 56 R C 1.472 177.777 176.300 0.009 0.000 1.100 56 R CA 0.981 57.085 56.100 0.007 0.000 0.980 56 R CB -0.346 29.958 30.300 0.007 0.000 0.875 56 R HN 0.850 nan 8.270 nan 0.000 0.445 57 G N 1.489 110.295 108.800 0.009 0.000 2.600 57 G HA2 -0.186 3.776 3.960 0.003 0.000 0.251 57 G HA3 -0.186 3.776 3.960 0.003 0.000 0.251 57 G C -0.262 174.646 174.900 0.013 0.000 1.142 57 G CA -0.026 45.080 45.100 0.010 0.000 0.994 57 G HN 0.220 nan 8.290 nan 0.000 0.511 58 T N 1.087 115.648 114.554 0.010 0.000 2.909 58 T HA 0.422 4.774 4.350 0.003 0.000 0.289 58 T C 1.570 176.276 174.700 0.010 0.000 1.005 58 T CA -0.323 61.783 62.100 0.010 0.000 1.084 58 T CB 1.677 70.547 68.868 0.003 0.000 0.975 58 T HN 0.199 nan 8.240 nan 0.000 0.509 59 K N 1.067 121.475 120.400 0.013 0.000 2.167 59 K HA 0.196 4.518 4.320 0.003 0.000 0.203 59 K C 0.544 177.142 176.600 -0.003 0.000 1.052 59 K CA 0.931 57.227 56.287 0.014 0.000 0.956 59 K CB 0.285 32.807 32.500 0.036 0.000 0.735 59 K HN 0.487 nan 8.250 nan 0.000 0.451 60 I N 0.631 121.188 120.570 -0.023 0.000 2.827 60 I HA 0.197 4.370 4.170 0.003 0.000 0.298 60 I C -1.454 174.643 176.117 -0.034 0.000 1.235 60 I CA -1.145 60.134 61.300 -0.035 0.000 1.021 60 I CB 2.380 40.338 38.000 -0.070 0.000 1.259 60 I HN -0.155 nan 8.210 nan 0.000 0.427 61 L N 6.032 127.243 121.223 -0.021 0.000 2.319 61 L HA 0.542 4.884 4.340 0.003 0.000 0.281 61 L C -1.335 175.528 176.870 -0.011 0.000 1.005 61 L CA -0.156 54.675 54.840 -0.014 0.000 0.828 61 L CB 1.209 43.267 42.059 -0.001 0.000 1.227 61 L HN 0.398 nan 8.230 nan 0.000 0.415 62 L N 6.770 127.983 121.223 -0.017 0.000 2.257 62 L HA 0.513 4.855 4.340 0.003 0.000 0.290 62 L C -0.411 176.468 176.870 0.014 0.000 1.044 62 L CA -0.195 54.641 54.840 -0.007 0.000 0.810 62 L CB 1.331 43.374 42.059 -0.026 0.000 1.193 62 L HN 0.627 nan 8.230 nan 0.000 0.425 63 I N 4.449 125.041 120.570 0.036 0.000 2.533 63 I HA 0.267 4.439 4.170 0.003 0.000 0.290 63 I C -0.577 175.585 176.117 0.075 0.000 1.056 63 I CA -0.357 60.970 61.300 0.044 0.000 1.057 63 I CB 1.950 39.970 38.000 0.034 0.000 1.240 63 I HN 0.638 nan 8.210 nan 0.000 0.423 64 N N 8.769 127.517 118.700 0.080 0.000 2.589 64 N HA 0.404 5.147 4.740 0.003 0.000 0.232 64 N C -2.667 172.892 175.510 0.082 0.000 1.015 64 N CA -1.572 51.553 53.050 0.124 0.000 0.931 64 N CB 1.092 39.686 38.487 0.177 0.000 1.150 64 N HN 0.266 nan 8.380 nan 0.000 0.512 65 P HA 0.001 nan 4.420 nan 0.000 0.265 65 P C 1.042 178.352 177.300 0.017 0.000 1.193 65 P CA -0.076 63.048 63.100 0.041 0.000 0.765 65 P CB 0.869 32.596 31.700 0.044 0.000 0.823 66 T N 1.780 116.326 114.554 -0.015 0.000 2.652 66 T HA -0.111 4.241 4.350 0.003 0.000 0.267 66 T C 0.560 175.249 174.700 -0.017 0.000 1.039 66 T CA 1.023 63.100 62.100 -0.039 0.000 1.153 66 T CB -0.206 68.636 68.868 -0.044 0.000 0.863 66 T HN 0.365 nan 8.240 nan 0.000 0.428 67 R N -0.311 120.185 120.500 -0.006 0.000 2.651 67 R HA 0.548 4.890 4.340 0.003 0.000 0.278 67 R C 0.891 177.193 176.300 0.003 0.000 1.010 67 R CA -0.239 55.861 56.100 -0.001 0.000 0.896 67 R CB 1.932 32.228 30.300 -0.006 0.000 1.211 67 R HN 0.002 nan 8.270 nan 0.000 0.456 68 S N 0.705 116.408 115.700 0.004 0.000 2.365 68 S HA -0.180 4.292 4.470 0.003 0.000 0.225 68 S C 0.976 175.572 174.600 -0.006 0.000 1.039 68 S CA 1.395 59.593 58.200 -0.004 0.000 1.033 68 S CB -0.063 63.130 63.200 -0.011 0.000 0.887 68 S HN 0.621 nan 8.310 nan 0.000 0.447 69 D N 0.551 120.948 120.400 -0.005 0.000 2.317 69 D HA 0.116 4.758 4.640 0.003 0.000 0.211 69 D C 1.820 178.117 176.300 -0.005 0.000 0.966 69 D CA 0.660 54.657 54.000 -0.005 0.000 0.876 69 D CB 0.056 40.853 40.800 -0.004 0.000 0.927 69 D HN 0.400 nan 8.370 nan 0.000 0.519 70 A N 0.406 123.224 122.820 -0.004 0.000 1.984 70 A HA -0.015 4.307 4.320 0.003 0.000 0.214 70 A C 2.123 179.705 177.584 -0.004 0.000 1.173 70 A CA 0.219 52.253 52.037 -0.005 0.000 0.673 70 A CB -0.142 18.853 19.000 -0.008 0.000 0.830 70 A HN 0.133 nan 8.150 nan 0.000 0.453 71 V N 0.231 120.144 119.914 -0.002 0.000 3.380 71 V HA -0.002 4.120 4.120 0.003 0.000 0.268 71 V C 2.239 178.334 176.094 0.002 0.000 1.168 71 V CA 1.251 63.551 62.300 0.001 0.000 1.156 71 V CB -0.703 31.124 31.823 0.007 0.000 0.785 71 V HN 0.552 nan 8.190 nan 0.000 0.487 72 G N 0.660 109.460 108.800 -0.000 0.000 2.553 72 G HA2 -0.427 3.535 3.960 0.003 0.000 0.218 72 G HA3 -0.427 3.535 3.960 0.003 0.000 0.218 72 G C 1.428 176.328 174.900 0.001 0.000 1.195 72 G CA 1.289 46.389 45.100 -0.000 0.000 0.779 72 G HN 0.567 nan 8.290 nan 0.000 0.577 73 N N 1.283 119.983 118.700 -0.000 0.000 2.043 73 N HA -0.076 4.666 4.740 0.003 0.000 0.193 73 N C 2.462 177.973 175.510 0.001 0.000 1.037 73 N CA 2.020 55.071 53.050 0.000 0.000 0.851 73 N CB -0.627 37.859 38.487 -0.001 0.000 1.027 73 N HN 0.296 nan 8.380 nan 0.000 0.422 74 A N 0.013 122.834 122.820 0.001 0.000 1.883 74 A HA -0.113 4.209 4.320 0.003 0.000 0.217 74 A C 2.520 180.107 177.584 0.005 0.000 1.186 74 A CA 1.882 53.921 52.037 0.002 0.000 0.624 74 A CB -1.006 17.995 19.000 0.002 0.000 0.822 74 A HN 0.186 nan 8.150 nan 0.000 0.444 75 V N 0.309 120.227 119.914 0.007 0.000 2.295 75 V HA -0.294 3.828 4.120 0.003 0.000 0.246 75 V C 2.443 178.542 176.094 0.008 0.000 1.049 75 V CA 2.348 64.654 62.300 0.009 0.000 1.024 75 V CB -0.720 31.109 31.823 0.011 0.000 0.648 75 V HN 0.554 nan 8.190 nan 0.000 0.447 76 K N -0.589 119.815 120.400 0.006 0.000 2.113 76 K HA -0.197 4.125 4.320 0.003 0.000 0.208 76 K C 2.158 178.761 176.600 0.005 0.000 1.047 76 K CA 1.723 58.013 56.287 0.005 0.000 0.928 76 K CB -0.290 32.212 32.500 0.003 0.000 0.716 76 K HN 0.409 nan 8.250 nan 0.000 0.446 77 M N 0.042 119.645 119.600 0.004 0.000 2.175 77 M HA -0.113 4.369 4.480 0.003 0.000 0.264 77 M C 2.376 178.679 176.300 0.005 0.000 1.063 77 M CA 1.293 56.596 55.300 0.004 0.000 1.119 77 M CB -0.226 32.376 32.600 0.003 0.000 1.377 77 M HN 0.205 nan 8.290 nan 0.000 0.415 78 A N 0.672 123.496 122.820 0.006 0.000 1.930 78 A HA -0.150 4.172 4.320 0.003 0.000 0.217 78 A C 1.669 179.258 177.584 0.008 0.000 1.175 78 A CA 1.775 53.816 52.037 0.007 0.000 0.627 78 A CB -1.013 17.991 19.000 0.007 0.000 0.815 78 A HN 0.587 nan 8.150 nan 0.000 0.443 79 N N -0.316 118.389 118.700 0.008 0.000 2.069 79 N HA -0.217 4.525 4.740 0.003 0.000 0.191 79 N C 1.841 177.356 175.510 0.008 0.000 1.031 79 N CA 1.543 54.599 53.050 0.009 0.000 0.852 79 N CB -0.223 38.269 38.487 0.009 0.000 1.018 79 N HN 0.609 nan 8.380 nan 0.000 0.423 80 Q N -0.095 119.709 119.800 0.007 0.000 2.364 80 Q HA 0.054 4.396 4.340 0.003 0.000 0.207 80 Q C 1.249 177.252 176.000 0.006 0.000 0.970 80 Q CA 0.658 56.465 55.803 0.006 0.000 0.888 80 Q CB 0.198 28.939 28.738 0.005 0.000 0.951 80 Q HN 0.383 nan 8.270 nan 0.000 0.469 81 A N 0.862 123.686 122.820 0.006 0.000 2.345 81 A HA 0.019 4.341 4.320 0.003 0.000 0.225 81 A C 0.411 177.999 177.584 0.008 0.000 1.243 81 A CA -0.132 51.908 52.037 0.007 0.000 0.875 81 A CB -0.237 18.766 19.000 0.006 0.000 0.929 81 A HN 0.549 nan 8.150 nan 0.000 0.502 82 N N -0.662 118.043 118.700 0.008 0.000 2.758 82 N HA -0.147 4.595 4.740 0.003 0.000 0.248 82 N C -1.031 174.485 175.510 0.010 0.000 1.076 82 N CA 0.321 53.377 53.050 0.010 0.000 0.696 82 N CB -0.744 37.749 38.487 0.010 0.000 0.979 82 N HN 0.485 nan 8.380 nan 0.000 0.550 83 I N 1.349 121.924 120.570 0.009 0.000 2.382 83 I HA 0.347 4.519 4.170 0.003 0.000 0.285 83 I C -2.147 173.976 176.117 0.009 0.000 1.007 83 I CA -1.980 59.325 61.300 0.008 0.000 1.142 83 I CB 1.655 39.659 38.000 0.006 0.000 1.289 83 I HN -0.046 nan 8.210 nan 0.000 0.453 84 P HA 0.048 nan 4.420 nan 0.000 0.265 84 P C -0.755 176.551 177.300 0.011 0.000 1.193 84 P CA -0.026 63.081 63.100 0.012 0.000 0.765 84 P CB 0.537 32.244 31.700 0.011 0.000 0.823 85 V N 5.195 125.120 119.914 0.019 0.000 2.459 85 V HA 0.433 4.555 4.120 0.003 0.000 0.295 85 V C 0.359 176.476 176.094 0.038 0.000 1.029 85 V CA -0.431 61.883 62.300 0.024 0.000 0.874 85 V CB 1.457 33.296 31.823 0.027 0.000 0.985 85 V HN 0.375 nan 8.190 nan 0.000 0.438 86 I N 3.853 124.446 120.570 0.038 0.000 2.436 86 I HA 0.447 4.619 4.170 0.003 0.000 0.289 86 I C 0.339 176.504 176.117 0.080 0.000 1.010 86 I CA -0.252 61.082 61.300 0.058 0.000 1.098 86 I CB 2.424 40.440 38.000 0.027 0.000 1.266 86 I HN 0.766 nan 8.210 nan 0.000 0.434 87 T N 4.971 119.613 114.554 0.147 0.000 2.907 87 T HA 0.757 5.110 4.350 0.003 0.000 0.284 87 T C -0.491 174.321 174.700 0.187 0.000 1.004 87 T CA -0.757 61.465 62.100 0.203 0.000 1.063 87 T CB 1.320 70.351 68.868 0.272 0.000 0.992 87 T HN 0.333 nan 8.240 nan 0.000 0.483 88 L N 2.298 123.613 121.223 0.154 0.000 2.356 88 L HA 0.444 4.786 4.340 0.003 0.000 0.277 88 L C 0.683 177.658 176.870 0.176 0.000 0.996 88 L CA -0.717 54.172 54.840 0.080 0.000 0.822 88 L CB 1.535 43.635 42.059 0.069 0.000 1.256 88 L HN 0.981 nan 8.230 nan 0.000 0.413 89 D N 1.562 122.038 120.400 0.127 0.000 4.137 89 D HA -0.245 4.397 4.640 0.003 0.000 0.214 89 D C 0.411 176.917 176.300 0.342 0.000 1.236 89 D CA 2.004 56.141 54.000 0.227 0.000 2.360 89 D CB -0.120 40.851 40.800 0.284 0.000 1.205 89 D HN 0.618 nan 8.370 nan 0.000 0.406 90 R N 0.915 121.596 120.500 0.301 0.000 2.368 90 R HA 0.513 4.855 4.340 0.003 0.000 0.302 90 R C -0.028 176.348 176.300 0.126 0.000 1.002 90 R CA -0.498 55.716 56.100 0.191 0.000 0.929 90 R CB 1.262 31.630 30.300 0.112 0.000 1.073 90 R HN 0.305 nan 8.270 nan 0.000 0.464 91 Q N 0.757 120.491 119.800 -0.111 0.000 2.354 91 Q HA 0.313 4.655 4.340 0.003 0.000 0.244 91 Q C -0.527 175.410 176.000 -0.106 0.000 0.969 91 Q CA -0.323 55.292 55.803 -0.313 0.000 0.885 91 Q CB 1.427 29.934 28.738 -0.384 0.000 1.241 91 Q HN 0.644 nan 8.270 nan 0.000 0.461 92 A N 1.853 124.625 122.820 -0.081 0.000 2.276 92 A HA 0.203 4.525 4.320 0.003 0.000 0.300 92 A C 0.790 178.350 177.584 -0.039 0.000 1.235 92 A CA -0.443 51.575 52.037 -0.032 0.000 0.867 92 A CB 0.610 19.606 19.000 -0.007 0.000 1.137 92 A HN 0.880 nan 8.150 nan 0.000 0.527 93 T N 1.832 116.369 114.554 -0.028 0.000 2.788 93 T HA -0.039 4.314 4.350 0.003 0.000 0.268 93 T C 0.885 175.574 174.700 -0.018 0.000 1.044 93 T CA 1.434 63.519 62.100 -0.025 0.000 1.139 93 T CB -0.069 68.789 68.868 -0.016 0.000 0.867 93 T HN 0.573 nan 8.240 nan 0.000 0.454 94 K N 0.214 120.607 120.400 -0.012 0.000 2.385 94 K HA 0.592 4.914 4.320 0.003 0.000 0.248 94 K C -0.119 176.480 176.600 -0.003 0.000 0.955 94 K CA -0.348 55.935 56.287 -0.007 0.000 0.816 94 K CB 2.433 34.931 32.500 -0.004 0.000 1.250 94 K HN 0.357 nan 8.250 nan 0.000 0.434 95 G N 1.360 110.160 108.800 -0.000 0.000 2.576 95 G HA2 -0.116 3.846 3.960 0.003 0.000 0.686 95 G HA3 -0.116 3.846 3.960 0.003 0.000 0.686 95 G C -1.352 173.552 174.900 0.007 0.000 1.242 95 G CA -0.965 44.138 45.100 0.004 0.000 0.819 95 G HN 0.478 nan 8.290 nan 0.000 0.655 96 E N -0.259 119.948 120.200 0.010 0.000 2.152 96 E HA 0.446 4.798 4.350 0.003 0.000 0.285 96 E C -0.097 176.516 176.600 0.021 0.000 1.043 96 E CA -0.509 55.900 56.400 0.014 0.000 0.839 96 E CB 1.931 31.639 29.700 0.014 0.000 1.069 96 E HN 0.401 nan 8.360 nan 0.000 0.399 97 V N 4.191 124.120 119.914 0.026 0.000 2.448 97 V HA 0.047 4.169 4.120 0.003 0.000 0.295 97 V C 1.065 177.189 176.094 0.050 0.000 1.025 97 V CA -0.507 61.817 62.300 0.041 0.000 0.859 97 V CB 1.589 33.442 31.823 0.050 0.000 0.988 97 V HN 0.576 nan 8.190 nan 0.000 0.431 98 V N 2.558 122.505 119.914 0.054 0.000 2.453 98 V HA 0.012 4.134 4.120 0.003 0.000 0.247 98 V C 0.932 177.079 176.094 0.088 0.000 1.048 98 V CA 1.564 63.901 62.300 0.061 0.000 1.049 98 V CB 0.125 31.981 31.823 0.055 0.000 0.672 98 V HN 0.819 nan 8.190 nan 0.000 0.457 99 S N -2.165 113.602 115.700 0.112 0.000 2.543 99 S HA 0.516 4.988 4.470 0.003 0.000 0.274 99 S C -1.622 173.098 174.600 0.199 0.000 1.149 99 S CA -0.637 57.660 58.200 0.163 0.000 0.866 99 S CB 1.417 64.742 63.200 0.209 0.000 1.111 99 S HN 0.571 nan 8.310 nan 0.000 0.457 100 H N 2.735 121.868 119.070 0.105 0.000 2.505 100 H HA 0.725 5.283 4.556 0.003 0.000 0.338 100 H C -1.149 174.255 175.328 0.127 0.000 1.057 100 H CA -0.349 55.754 56.048 0.093 0.000 1.202 100 H CB 0.734 30.535 29.762 0.066 0.000 1.466 100 H HN 0.531 nan 8.280 nan 0.000 0.499 101 I N 4.612 124.912 120.570 -0.450 0.000 2.389 101 I HA 0.666 4.838 4.170 0.003 0.000 0.288 101 I C -0.581 175.290 176.117 -0.411 0.000 0.999 101 I CA -0.245 60.891 61.300 -0.274 0.000 1.129 101 I CB 1.400 39.344 38.000 -0.092 0.000 1.288 101 I HN 0.792 nan 8.210 nan 0.000 0.444 102 A N 3.628 126.315 122.820 -0.223 0.000 2.610 102 A HA 0.679 5.001 4.320 0.003 0.000 0.291 102 A C -0.724 176.881 177.584 0.033 0.000 1.086 102 A CA -0.598 51.390 52.037 -0.081 0.000 0.677 102 A CB 1.252 20.233 19.000 -0.033 0.000 1.278 102 A HN 0.439 nan 8.150 nan 0.000 0.414 103 S N 1.262 117.017 115.700 0.091 0.000 2.558 103 S HA 0.129 4.601 4.470 0.003 0.000 0.293 103 S C -0.025 174.657 174.600 0.137 0.000 1.292 103 S CA 0.280 58.556 58.200 0.125 0.000 1.063 103 S CB 0.143 63.455 63.200 0.185 0.000 0.831 103 S HN 0.612 nan 8.310 nan 0.000 0.499 104 D N 2.359 122.836 120.400 0.129 0.000 2.383 104 D HA 0.066 4.708 4.640 0.003 0.000 0.245 104 D C 0.877 177.285 176.300 0.180 0.000 1.263 104 D CA -0.044 54.033 54.000 0.129 0.000 0.936 104 D CB -0.015 40.846 40.800 0.101 0.000 1.053 104 D HN 0.371 nan 8.370 nan 0.000 0.507 105 N N 2.743 121.546 118.700 0.172 0.000 2.331 105 N HA -0.099 4.643 4.740 0.003 0.000 0.180 105 N C 1.745 177.363 175.510 0.181 0.000 1.019 105 N CA 0.500 53.660 53.050 0.182 0.000 0.881 105 N CB 0.377 38.905 38.487 0.069 0.000 0.972 105 N HN 0.295 nan 8.380 nan 0.000 0.435 106 V N 1.527 121.526 119.914 0.142 0.000 2.358 106 V HA -0.169 3.953 4.120 0.003 0.000 0.246 106 V C 2.414 178.590 176.094 0.138 0.000 1.047 106 V CA 0.946 63.324 62.300 0.129 0.000 1.035 106 V CB -0.571 31.308 31.823 0.093 0.000 0.658 106 V HN 0.180 nan 8.190 nan 0.000 0.452 107 L N 1.781 123.083 121.223 0.131 0.000 2.042 107 L HA -0.032 4.310 4.340 0.003 0.000 0.210 107 L C 2.333 179.294 176.870 0.151 0.000 1.076 107 L CA 2.499 57.409 54.840 0.117 0.000 0.749 107 L CB -1.359 40.757 42.059 0.096 0.000 0.893 107 L HN 0.255 nan 8.230 nan 0.000 0.432 108 G N -0.894 108.054 108.800 0.246 0.000 2.446 108 G HA2 -0.255 3.707 3.960 0.003 0.000 0.217 108 G HA3 -0.255 3.707 3.960 0.003 0.000 0.217 108 G C 1.517 176.616 174.900 0.331 0.000 1.168 108 G CA 0.675 46.003 45.100 0.381 0.000 0.771 108 G HN 0.626 nan 8.290 nan 0.000 0.551 109 G N 0.309 109.279 108.800 0.283 0.000 2.421 109 G HA2 -0.214 3.748 3.960 0.003 0.000 0.216 109 G HA3 -0.214 3.748 3.960 0.003 0.000 0.216 109 G C 1.712 176.618 174.900 0.009 0.000 1.171 109 G CA 1.298 46.451 45.100 0.087 0.000 0.775 109 G HN 0.486 nan 8.290 nan 0.000 0.543 110 K N 0.055 120.509 120.400 0.091 0.000 2.026 110 K HA -0.023 4.299 4.320 0.003 0.000 0.208 110 K C 2.580 179.230 176.600 0.084 0.000 1.048 110 K CA 1.090 57.428 56.287 0.085 0.000 0.929 110 K CB -0.289 32.256 32.500 0.074 0.000 0.713 110 K HN 0.366 nan 8.250 nan 0.000 0.439 111 I N 1.154 121.767 120.570 0.072 0.000 2.151 111 I HA -0.339 3.833 4.170 0.003 0.000 0.243 111 I C 2.513 178.671 176.117 0.069 0.000 1.080 111 I CA 1.482 62.821 61.300 0.065 0.000 1.339 111 I CB -0.426 37.592 38.000 0.031 0.000 1.039 111 I HN 0.246 nan 8.210 nan 0.000 0.409 112 A N 0.872 123.692 122.820 0.001 0.000 1.883 112 A HA -0.170 4.152 4.320 0.003 0.000 0.217 112 A C 2.461 180.091 177.584 0.076 0.000 1.186 112 A CA 2.129 54.141 52.037 -0.041 0.000 0.624 112 A CB -1.555 17.178 19.000 -0.446 0.000 0.822 112 A HN 0.483 nan 8.150 nan 0.000 0.444 113 G N -0.519 108.366 108.800 0.142 0.000 2.418 113 G HA2 -0.215 3.747 3.960 0.003 0.000 0.217 113 G HA3 -0.215 3.747 3.960 0.003 0.000 0.217 113 G C 1.143 176.191 174.900 0.246 0.000 1.158 113 G CA 1.217 46.545 45.100 0.380 0.000 0.771 113 G HN 0.450 nan 8.290 nan 0.000 0.545 114 D N -0.620 119.867 120.400 0.146 0.000 2.117 114 D HA -0.116 4.526 4.640 0.003 0.000 0.197 114 D C 1.918 178.234 176.300 0.026 0.000 0.987 114 D CA 0.711 54.741 54.000 0.049 0.000 0.829 114 D CB -0.298 40.592 40.800 0.151 0.000 0.961 114 D HN 0.366 nan 8.370 nan 0.000 0.460 115 Y N 1.077 121.381 120.300 0.006 0.000 2.200 115 Y HA -0.069 4.480 4.550 -0.002 0.000 0.290 115 Y C 2.203 178.111 175.900 0.013 0.000 1.137 115 Y CA 0.924 59.027 58.100 0.006 0.000 1.163 115 Y CB -0.278 38.190 38.460 0.014 0.000 0.988 115 Y HN -0.091 nan 8.280 nan 0.000 0.518 116 I N -0.288 120.334 120.570 0.088 0.000 2.163 116 I HA -0.384 3.788 4.170 0.003 0.000 0.243 116 I C 2.590 178.698 176.117 -0.015 0.000 1.085 116 I CA 1.402 62.713 61.300 0.018 0.000 1.347 116 I CB -0.666 37.365 38.000 0.053 0.000 1.044 116 I HN 0.317 nan 8.210 nan 0.000 0.408 117 A N 0.455 123.302 122.820 0.046 0.000 1.930 117 A HA -0.260 4.062 4.320 0.003 0.000 0.217 117 A C 2.351 179.850 177.584 -0.141 0.000 1.175 117 A CA 1.884 53.881 52.037 -0.066 0.000 0.627 117 A CB -0.500 18.033 19.000 -0.779 0.000 0.815 117 A HN 0.365 nan 8.150 nan 0.000 0.443 118 K N -0.490 119.789 120.400 -0.202 0.000 2.057 118 K HA -0.177 4.145 4.320 0.003 0.000 0.207 118 K C 1.598 178.067 176.600 -0.219 0.000 1.049 118 K CA 1.660 57.830 56.287 -0.195 0.000 0.931 118 K CB -0.002 32.361 32.500 -0.229 0.000 0.714 118 K HN 0.252 nan 8.250 nan 0.000 0.440 119 K N -0.744 119.466 120.400 -0.316 0.000 2.242 119 K HA 0.110 4.432 4.320 0.003 0.000 0.200 119 K C 1.662 178.185 176.600 -0.129 0.000 1.050 119 K CA 0.979 57.116 56.287 -0.250 0.000 0.981 119 K CB 0.423 32.703 32.500 -0.367 0.000 0.795 119 K HN 0.183 nan 8.250 nan 0.000 0.477 120 A N 0.891 123.653 122.820 -0.097 0.000 2.303 120 A HA 0.448 4.770 4.320 0.003 0.000 0.217 120 A C 0.729 178.310 177.584 -0.004 0.000 1.205 120 A CA 0.627 52.637 52.037 -0.046 0.000 0.875 120 A CB -0.010 18.959 19.000 -0.052 0.000 0.910 120 A HN 0.320 nan 8.150 nan 0.000 0.501 121 G N -0.502 108.299 108.800 0.003 0.000 2.730 121 G HA2 -0.027 3.935 3.960 0.003 0.000 0.686 121 G HA3 -0.027 3.935 3.960 0.003 0.000 0.686 121 G C -0.527 174.438 174.900 0.109 0.000 1.343 121 G CA -0.203 44.917 45.100 0.033 0.000 0.826 121 G HN 0.505 nan 8.290 nan 0.000 0.582 122 E N 0.012 120.264 120.200 0.086 0.000 2.413 122 E HA 0.455 4.808 4.350 0.003 0.000 0.263 122 E C 1.490 178.174 176.600 0.140 0.000 1.015 122 E CA 1.771 58.234 56.400 0.106 0.000 0.916 122 E CB 0.308 30.044 29.700 0.060 0.000 0.947 122 E HN 2.318 nan 8.360 nan 0.000 0.440 123 G N 2.281 111.193 108.800 0.187 0.000 2.153 123 G HA2 -0.294 3.668 3.960 0.003 0.000 0.252 123 G HA3 -0.294 3.668 3.960 0.003 0.000 0.252 123 G C 0.350 175.398 174.900 0.246 0.000 0.994 123 G CA 0.123 45.344 45.100 0.201 0.000 0.698 123 G HN 0.815 nan 8.290 nan 0.000 0.521 124 A N -0.243 122.771 122.820 0.323 0.000 2.531 124 A HA 0.511 4.833 4.320 0.003 0.000 0.236 124 A C 0.753 178.351 177.584 0.024 0.000 1.062 124 A CA 0.638 52.739 52.037 0.107 0.000 0.760 124 A CB 0.276 19.269 19.000 -0.013 0.000 0.995 124 A HN 0.485 nan 8.150 nan 0.000 0.501 125 K N 1.020 121.416 120.400 -0.007 0.000 2.349 125 K HA 0.386 4.708 4.320 0.003 0.000 0.289 125 K C -0.206 176.348 176.600 -0.076 0.000 1.064 125 K CA -0.169 56.107 56.287 -0.018 0.000 0.947 125 K CB 0.643 33.146 32.500 0.005 0.000 1.007 125 K HN 0.596 nan 8.250 nan 0.000 0.478 126 V N 0.976 120.839 119.914 -0.085 0.000 2.960 126 V HA 0.642 4.765 4.120 0.003 0.000 0.315 126 V C -0.393 175.687 176.094 -0.023 0.000 1.087 126 V CA -1.044 61.209 62.300 -0.077 0.000 0.982 126 V CB 1.673 33.435 31.823 -0.101 0.000 1.039 126 V HN 0.577 nan 8.190 nan 0.000 0.437 127 I N 1.990 122.546 120.570 -0.024 0.000 2.465 127 I HA 0.537 4.709 4.170 0.003 0.000 0.291 127 I C -0.405 175.680 176.117 -0.054 0.000 1.014 127 I CA -0.335 60.939 61.300 -0.043 0.000 1.093 127 I CB 2.061 40.025 38.000 -0.060 0.000 1.267 127 I HN 0.909 nan 8.210 nan 0.000 0.431 128 E N 7.203 127.368 120.200 -0.057 0.000 2.158 128 E HA 0.476 4.828 4.350 0.003 0.000 0.271 128 E C -1.534 174.963 176.600 -0.171 0.000 0.911 128 E CA -0.648 55.656 56.400 -0.159 0.000 0.767 128 E CB 1.420 31.065 29.700 -0.091 0.000 1.120 128 E HN 0.526 nan 8.360 nan 0.000 0.405 129 L N 4.994 126.061 121.223 -0.259 0.000 2.264 129 L HA 0.300 4.642 4.340 0.003 0.000 0.287 129 L C 0.054 176.732 176.870 -0.320 0.000 1.039 129 L CA -0.516 54.183 54.840 -0.236 0.000 0.829 129 L CB 1.174 43.113 42.059 -0.201 0.000 1.211 129 L HN 0.544 nan 8.230 nan 0.000 0.427 130 Q N 1.330 120.967 119.800 -0.272 0.000 2.260 130 Q HA 0.405 4.747 4.340 0.003 0.000 0.238 130 Q C 0.643 176.344 176.000 -0.500 0.000 0.948 130 Q CA -0.397 55.210 55.803 -0.327 0.000 0.895 130 Q CB 1.569 30.177 28.738 -0.217 0.000 1.218 130 Q HN 0.714 nan 8.270 nan 0.000 0.470 131 G N 0.630 108.967 108.800 -0.771 0.000 2.516 131 G HA2 0.282 4.244 3.960 0.003 0.000 0.276 131 G HA3 0.282 4.244 3.960 0.003 0.000 0.276 131 G C -0.211 174.193 174.900 -0.825 0.000 1.390 131 G CA -0.826 43.313 45.100 -1.601 0.000 1.050 131 G HN 0.572 nan 8.290 nan 0.000 0.519 132 I N 1.528 121.671 120.570 -0.712 0.000 2.587 132 I HA 0.185 4.357 4.170 0.003 0.000 0.284 132 I C 1.263 177.285 176.117 -0.158 0.000 1.134 132 I CA -0.089 61.062 61.300 -0.248 0.000 1.410 132 I CB 0.620 38.593 38.000 -0.045 0.000 1.392 132 I HN 0.452 nan 8.210 nan 0.000 0.545 133 A N 5.355 128.101 122.820 -0.123 0.000 2.567 133 A HA 0.378 4.700 4.320 0.003 0.000 0.240 133 A C 1.353 178.912 177.584 -0.041 0.000 1.053 133 A CA 0.660 52.650 52.037 -0.077 0.000 0.755 133 A CB -0.333 18.630 19.000 -0.061 0.000 0.978 133 A HN 1.236 nan 8.150 nan 0.000 0.507 134 G N 1.706 110.490 108.800 -0.026 0.000 2.213 134 G HA2 -0.176 3.786 3.960 0.003 0.000 0.236 134 G HA3 -0.176 3.786 3.960 0.003 0.000 0.236 134 G C 0.583 175.487 174.900 0.007 0.000 0.991 134 G CA 0.849 45.944 45.100 -0.007 0.000 0.629 134 G HN 2.012 nan 8.290 nan 0.000 0.517 135 T N -0.528 114.037 114.554 0.018 0.000 2.882 135 T HA 0.598 4.950 4.350 0.003 0.000 0.287 135 T C 1.746 176.475 174.700 0.049 0.000 1.014 135 T CA 0.858 62.990 62.100 0.053 0.000 1.049 135 T CB 1.655 70.599 68.868 0.127 0.000 1.001 135 T HN 1.157 nan 8.240 nan 0.000 0.525 136 S N 0.985 116.716 115.700 0.051 0.000 2.414 136 S HA 0.029 4.501 4.470 0.003 0.000 0.227 136 S C 2.370 177.007 174.600 0.060 0.000 1.022 136 S CA 0.425 58.653 58.200 0.048 0.000 0.958 136 S CB -1.029 62.196 63.200 0.041 0.000 0.797 136 S HN 0.983 nan 8.310 nan 0.000 0.493 137 A N 2.318 125.183 122.820 0.076 0.000 1.883 137 A HA 0.241 4.563 4.320 0.003 0.000 0.217 137 A C 2.575 180.221 177.584 0.103 0.000 1.186 137 A CA 1.942 54.020 52.037 0.068 0.000 0.624 137 A CB -1.578 17.448 19.000 0.044 0.000 0.822 137 A HN 0.909 nan 8.150 nan 0.000 0.444 138 A N -0.677 122.225 122.820 0.136 0.000 1.898 138 A HA -0.141 4.181 4.320 0.003 0.000 0.216 138 A C 2.279 179.868 177.584 0.008 0.000 1.181 138 A CA 1.663 53.700 52.037 0.001 0.000 0.620 138 A CB -0.512 18.395 19.000 -0.156 0.000 0.819 138 A HN 0.536 nan 8.150 nan 0.000 0.442 139 R N -0.149 120.366 120.500 0.024 0.000 2.070 139 R HA -0.171 4.171 4.340 0.003 0.000 0.233 139 R C 2.073 178.411 176.300 0.063 0.000 1.137 139 R CA 1.951 58.073 56.100 0.036 0.000 0.945 139 R CB -0.299 30.019 30.300 0.031 0.000 0.845 139 R HN 0.691 nan 8.270 nan 0.000 0.430 140 E N -0.376 119.864 120.200 0.066 0.000 2.106 140 E HA -0.167 4.185 4.350 0.003 0.000 0.192 140 E C 2.228 178.896 176.600 0.114 0.000 0.984 140 E CA 0.993 57.442 56.400 0.082 0.000 0.806 140 E CB 0.011 29.756 29.700 0.076 0.000 0.750 140 E HN 0.308 nan 8.360 nan 0.000 0.458 141 R N 0.145 120.711 120.500 0.110 0.000 2.092 141 R HA -0.072 4.270 4.340 0.003 0.000 0.231 141 R C 2.456 178.942 176.300 0.311 0.000 1.119 141 R CA 1.099 57.320 56.100 0.202 0.000 0.970 141 R CB -0.346 30.027 30.300 0.122 0.000 0.864 141 R HN 0.190 nan 8.270 nan 0.000 0.440 142 G N 0.830 109.764 108.800 0.222 0.000 2.418 142 G HA2 -0.260 3.702 3.960 0.003 0.000 0.217 142 G HA3 -0.260 3.702 3.960 0.003 0.000 0.217 142 G C 1.087 176.130 174.900 0.237 0.000 1.158 142 G CA 0.552 45.800 45.100 0.246 0.000 0.771 142 G HN 0.318 nan 8.290 nan 0.000 0.545 143 E N 0.071 120.368 120.200 0.162 0.000 2.077 143 E HA -0.038 4.314 4.350 0.003 0.000 0.193 143 E C 2.766 179.443 176.600 0.127 0.000 0.989 143 E CA 0.667 57.140 56.400 0.122 0.000 0.800 143 E CB -0.320 29.432 29.700 0.086 0.000 0.746 143 E HN 0.379 nan 8.360 nan 0.000 0.452 144 G N 0.758 109.651 108.800 0.156 0.000 2.418 144 G HA2 -0.282 3.681 3.960 0.003 0.000 0.217 144 G HA3 -0.282 3.681 3.960 0.003 0.000 0.217 144 G C 1.347 176.341 174.900 0.156 0.000 1.158 144 G CA 0.460 45.643 45.100 0.139 0.000 0.771 144 G HN 0.206 nan 8.290 nan 0.000 0.545 145 F N 1.137 121.119 119.950 0.054 0.000 2.171 145 F HA -0.029 4.504 4.527 0.010 0.000 0.300 145 F C 2.799 178.664 175.800 0.108 0.000 1.090 145 F CA 1.479 59.507 58.000 0.047 0.000 1.293 145 F CB -0.073 39.006 39.000 0.131 0.000 1.013 145 F HN 0.070 nan 8.300 nan 0.000 0.486 146 Q N 0.404 120.248 119.800 0.073 0.000 2.170 146 Q HA -0.211 4.131 4.340 0.003 0.000 0.203 146 Q C 2.228 178.178 176.000 -0.082 0.000 0.976 146 Q CA 1.545 57.330 55.803 -0.031 0.000 0.858 146 Q CB -0.553 28.210 28.738 0.042 0.000 0.907 146 Q HN 0.595 nan 8.270 nan 0.000 0.433 147 Q N -0.481 119.293 119.800 -0.043 0.000 2.096 147 Q HA -0.117 4.225 4.340 0.003 0.000 0.204 147 Q C 1.954 177.878 176.000 -0.127 0.000 0.982 147 Q CA 1.491 57.255 55.803 -0.065 0.000 0.850 147 Q CB -0.128 28.597 28.738 -0.022 0.000 0.901 147 Q HN 0.376 nan 8.270 nan 0.000 0.422 148 A N 0.132 122.881 122.820 -0.119 0.000 1.929 148 A HA -0.101 4.221 4.320 0.003 0.000 0.216 148 A C 2.306 179.695 177.584 -0.324 0.000 1.176 148 A CA 1.018 52.994 52.037 -0.101 0.000 0.628 148 A CB -0.529 18.504 19.000 0.054 0.000 0.816 148 A HN 0.198 nan 8.150 nan 0.000 0.444 149 V N 0.057 119.762 119.914 -0.349 0.000 2.287 149 V HA -0.284 3.838 4.120 0.003 0.000 0.248 149 V C 3.078 179.013 176.094 -0.265 0.000 1.053 149 V CA 2.048 64.184 62.300 -0.274 0.000 1.027 149 V CB -1.333 30.375 31.823 -0.192 0.000 0.646 149 V HN 0.610 nan 8.190 nan 0.000 0.447 150 A N 0.039 122.734 122.820 -0.208 0.000 1.883 150 A HA -0.164 4.158 4.320 0.003 0.000 0.217 150 A C 2.399 179.833 177.584 -0.250 0.000 1.186 150 A CA 2.377 54.306 52.037 -0.179 0.000 0.624 150 A CB -0.903 18.018 19.000 -0.132 0.000 0.822 150 A HN 0.604 nan 8.150 nan 0.000 0.444 151 A N -1.913 120.698 122.820 -0.348 0.000 1.969 151 A HA -0.104 4.218 4.320 0.003 0.000 0.218 151 A C 1.776 178.963 177.584 -0.663 0.000 1.169 151 A CA 1.394 53.135 52.037 -0.494 0.000 0.635 151 A CB -0.572 18.061 19.000 -0.612 0.000 0.810 151 A HN 0.673 nan 8.150 nan 0.000 0.445 152 H N -1.009 117.763 119.070 -0.496 0.000 2.672 152 H HA 0.155 4.714 4.556 0.005 0.000 0.277 152 H C -0.266 174.757 175.328 -0.508 0.000 1.074 152 H CA 0.120 55.807 56.048 -0.601 0.000 1.173 152 H CB 0.407 29.531 29.762 -1.064 0.000 1.558 152 H HN 0.295 nan 8.280 nan 0.000 0.539 153 K N 0.829 121.055 120.400 -0.290 0.000 3.148 153 K HA -0.169 4.153 4.320 0.003 0.000 0.267 153 K C -0.540 176.059 176.600 -0.002 0.000 0.996 153 K CA 0.393 56.605 56.287 -0.125 0.000 0.737 153 K CB -2.004 30.455 32.500 -0.068 0.000 1.308 153 K HN 0.118 nan 8.250 nan 0.000 0.470 154 F N 1.232 121.169 119.950 -0.022 0.000 2.506 154 F HA 0.073 4.607 4.527 0.011 0.000 0.351 154 F C 1.588 177.378 175.800 -0.016 0.000 1.136 154 F CA -0.931 57.056 58.000 -0.022 0.000 1.298 154 F CB 0.313 39.273 39.000 -0.065 0.000 1.145 154 F HN 0.107 nan 8.300 nan 0.000 0.593 155 N N 1.856 120.685 118.700 0.216 0.000 2.589 155 N HA 0.289 5.031 4.740 0.003 0.000 0.232 155 N C -1.435 174.118 175.510 0.072 0.000 1.015 155 N CA -0.336 52.778 53.050 0.106 0.000 0.931 155 N CB 0.565 39.096 38.487 0.074 0.000 1.150 155 N HN 0.280 nan 8.380 nan 0.000 0.512 156 V N 5.925 125.885 119.914 0.077 0.000 2.364 156 V HA -0.005 4.118 4.120 0.003 0.000 0.252 156 V C 1.649 177.730 176.094 -0.022 0.000 1.075 156 V CA -0.014 62.323 62.300 0.063 0.000 1.033 156 V CB 0.242 32.133 31.823 0.114 0.000 1.116 156 V HN 0.738 nan 8.190 nan 0.000 0.488 157 L N 3.651 124.809 121.223 -0.109 0.000 2.046 157 L HA 0.136 4.478 4.340 0.003 0.000 0.208 157 L C 1.102 177.694 176.870 -0.464 0.000 1.077 157 L CA 1.610 56.266 54.840 -0.308 0.000 0.747 157 L CB -0.222 41.572 42.059 -0.442 0.000 0.896 157 L HN 0.764 nan 8.230 nan 0.000 0.432 158 A N -1.564 121.072 122.820 -0.307 0.000 2.608 158 A HA 0.617 4.940 4.320 0.003 0.000 0.292 158 A C -1.028 176.521 177.584 -0.058 0.000 1.066 158 A CA -0.337 51.596 52.037 -0.174 0.000 0.676 158 A CB 1.709 20.610 19.000 -0.165 0.000 1.277 158 A HN -0.178 nan 8.150 nan 0.000 0.413 159 S N 0.386 116.076 115.700 -0.016 0.000 2.775 159 S HA 0.585 5.057 4.470 0.003 0.000 0.277 159 S C -1.260 173.329 174.600 -0.020 0.000 1.156 159 S CA -0.217 57.982 58.200 -0.002 0.000 1.081 159 S CB 0.626 63.854 63.200 0.046 0.000 1.054 159 S HN 0.673 nan 8.310 nan 0.000 0.482 160 Q N 3.536 123.309 119.800 -0.046 0.000 2.359 160 Q HA 0.490 4.832 4.340 0.003 0.000 0.274 160 Q C -2.810 173.134 176.000 -0.094 0.000 1.074 160 Q CA -2.486 53.285 55.803 -0.052 0.000 0.810 160 Q CB 2.569 31.288 28.738 -0.031 0.000 1.342 160 Q HN 0.355 nan 8.270 nan 0.000 0.427 161 P HA 0.149 nan 4.420 nan 0.000 0.275 161 P C -0.981 176.236 177.300 -0.139 0.000 1.227 161 P CA 0.088 63.096 63.100 -0.152 0.000 0.781 161 P CB 0.953 32.569 31.700 -0.139 0.000 0.906 162 A N 1.912 124.624 122.820 -0.180 0.000 2.624 162 A HA 0.227 4.549 4.320 0.003 0.000 0.287 162 A C 0.075 177.574 177.584 -0.141 0.000 1.087 162 A CA -0.134 51.824 52.037 -0.132 0.000 0.964 162 A CB -0.524 18.412 19.000 -0.107 0.000 1.231 162 A HN 0.485 nan 8.150 nan 0.000 0.551 163 D N -0.818 119.451 120.400 -0.218 0.000 2.737 163 D HA -0.237 4.406 4.640 0.003 0.000 0.233 163 D C -0.052 176.191 176.300 -0.096 0.000 1.155 163 D CA 1.421 55.297 54.000 -0.208 0.000 0.667 163 D CB -1.876 38.874 40.800 -0.084 0.000 1.060 163 D HN 0.593 nan 8.370 nan 0.000 0.427 164 F N -1.816 118.086 119.950 -0.080 0.000 3.084 164 F HA -0.281 4.244 4.527 -0.003 0.000 0.286 164 F C 0.754 176.519 175.800 -0.058 0.000 0.855 164 F CA 0.994 58.947 58.000 -0.079 0.000 1.091 164 F CB -1.853 37.102 39.000 -0.075 0.000 1.177 164 F HN 0.188 nan 8.300 nan 0.000 0.542 165 D N -0.925 119.526 120.400 0.084 0.000 2.362 165 D HA 0.429 5.071 4.640 0.003 0.000 0.247 165 D C 1.134 177.446 176.300 0.019 0.000 1.050 165 D CA -0.659 53.368 54.000 0.045 0.000 0.839 165 D CB 1.057 41.870 40.800 0.022 0.000 1.283 165 D HN 0.079 nan 8.370 nan 0.000 0.477 166 R N 3.207 123.717 120.500 0.017 0.000 2.070 166 R HA -0.102 4.240 4.340 0.003 0.000 0.233 166 R C 1.603 177.902 176.300 -0.001 0.000 1.137 166 R CA 1.219 57.323 56.100 0.006 0.000 0.945 166 R CB -0.090 30.213 30.300 0.006 0.000 0.845 166 R HN 0.580 nan 8.270 nan 0.000 0.430 167 I N 1.057 121.627 120.570 -0.001 0.000 2.252 167 I HA -0.215 3.957 4.170 0.003 0.000 0.245 167 I C 2.301 178.412 176.117 -0.010 0.000 1.102 167 I CA 1.327 62.624 61.300 -0.005 0.000 1.385 167 I CB -1.007 36.991 38.000 -0.003 0.000 1.064 167 I HN 0.216 nan 8.210 nan 0.000 0.414 168 K N 0.954 121.346 120.400 -0.012 0.000 2.097 168 K HA -0.116 4.206 4.320 0.003 0.000 0.206 168 K C 2.185 178.768 176.600 -0.029 0.000 1.049 168 K CA 1.399 57.673 56.287 -0.022 0.000 0.933 168 K CB -0.343 32.140 32.500 -0.028 0.000 0.717 168 K HN 0.349 nan 8.250 nan 0.000 0.442 169 G N 1.556 110.339 108.800 -0.029 0.000 2.440 169 G HA2 -0.258 3.704 3.960 0.003 0.000 0.218 169 G HA3 -0.258 3.704 3.960 0.003 0.000 0.218 169 G C 1.359 176.243 174.900 -0.027 0.000 1.154 169 G CA 1.038 46.116 45.100 -0.037 0.000 0.767 169 G HN 0.336 nan 8.290 nan 0.000 0.552 170 L N 1.206 122.419 121.223 -0.017 0.000 1.994 170 L HA 0.025 4.367 4.340 0.003 0.000 0.208 170 L C 2.077 178.941 176.870 -0.012 0.000 1.071 170 L CA 2.170 57.002 54.840 -0.012 0.000 0.745 170 L CB -1.116 40.938 42.059 -0.008 0.000 0.892 170 L HN 0.077 nan 8.230 nan 0.000 0.431 171 N N -0.028 118.664 118.700 -0.012 0.000 2.166 171 N HA -0.141 4.602 4.740 0.003 0.000 0.186 171 N C 1.906 177.409 175.510 -0.012 0.000 1.019 171 N CA 1.755 54.798 53.050 -0.011 0.000 0.856 171 N CB -0.508 37.972 38.487 -0.012 0.000 0.993 171 N HN 0.372 nan 8.380 nan 0.000 0.426 172 V N 1.281 121.184 119.914 -0.018 0.000 2.323 172 V HA -0.155 3.967 4.120 0.003 0.000 0.244 172 V C 2.381 178.470 176.094 -0.008 0.000 1.041 172 V CA 1.232 63.521 62.300 -0.018 0.000 1.025 172 V CB -0.403 31.399 31.823 -0.033 0.000 0.656 172 V HN 0.175 nan 8.190 nan 0.000 0.451 173 M N 0.068 119.660 119.600 -0.013 0.000 2.159 173 M HA -0.212 4.270 4.480 0.003 0.000 0.263 173 M C 2.180 178.484 176.300 0.006 0.000 1.063 173 M CA 1.921 57.219 55.300 -0.004 0.000 1.110 173 M CB -0.631 31.962 32.600 -0.012 0.000 1.374 173 M HN 0.403 nan 8.290 nan 0.000 0.411 174 Q N -0.426 119.375 119.800 0.001 0.000 2.050 174 Q HA -0.205 4.137 4.340 0.003 0.000 0.202 174 Q C 1.684 177.687 176.000 0.004 0.000 0.980 174 Q CA 1.822 57.627 55.803 0.002 0.000 0.840 174 Q CB -0.127 28.610 28.738 -0.002 0.000 0.898 174 Q HN 0.580 nan 8.270 nan 0.000 0.424 175 N N 0.339 119.040 118.700 0.003 0.000 2.142 175 N HA -0.114 4.628 4.740 0.003 0.000 0.186 175 N C 1.894 177.412 175.510 0.013 0.000 1.023 175 N CA 1.005 54.056 53.050 0.002 0.000 0.852 175 N CB -0.163 38.323 38.487 -0.000 0.000 0.998 175 N HN 0.300 nan 8.380 nan 0.000 0.424 176 L N 0.829 122.076 121.223 0.040 0.000 2.093 176 L HA -0.050 4.292 4.340 0.003 0.000 0.208 176 L C 2.297 179.231 176.870 0.105 0.000 1.085 176 L CA 0.534 55.439 54.840 0.109 0.000 0.755 176 L CB -0.346 41.788 42.059 0.126 0.000 0.904 176 L HN 0.119 nan 8.230 nan 0.000 0.435 177 L N -0.194 121.063 121.223 0.057 0.000 2.127 177 L HA -0.216 4.126 4.340 0.003 0.000 0.211 177 L C 2.830 179.706 176.870 0.011 0.000 1.089 177 L CA 1.918 56.784 54.840 0.043 0.000 0.757 177 L CB -0.690 41.383 42.059 0.024 0.000 0.899 177 L HN 0.505 nan 8.230 nan 0.000 0.434 178 T N -3.438 111.108 114.554 -0.013 0.000 2.904 178 T HA -0.049 4.303 4.350 0.003 0.000 0.267 178 T C 1.780 176.428 174.700 -0.088 0.000 1.059 178 T CA 0.865 62.943 62.100 -0.037 0.000 1.137 178 T CB -0.080 68.768 68.868 -0.034 0.000 0.879 178 T HN 0.292 nan 8.240 nan 0.000 0.467 179 A N 1.099 123.826 122.820 -0.155 0.000 1.975 179 A HA 0.131 4.453 4.320 0.003 0.000 0.215 179 A C 1.151 178.408 177.584 -0.546 0.000 1.170 179 A CA 0.377 52.192 52.037 -0.369 0.000 0.656 179 A CB -0.217 18.484 19.000 -0.497 0.000 0.821 179 A HN 0.739 nan 8.150 nan 0.000 0.449 180 H N -0.609 118.462 119.070 0.002 0.000 2.348 180 H HA 0.220 4.776 4.556 0.000 0.000 0.232 180 H C -2.234 173.095 175.328 0.002 0.000 1.419 180 H CA -1.536 54.514 56.048 0.004 0.000 1.416 180 H CB 0.561 30.326 29.762 0.006 0.000 1.510 180 H HN 0.357 nan 8.280 nan 0.000 0.507 181 P HA -0.075 nan 4.420 nan 0.000 0.233 181 P C 0.642 177.969 177.300 0.046 0.000 1.167 181 P CA 0.693 63.818 63.100 0.042 0.000 0.770 181 P CB 0.356 32.066 31.700 0.016 0.000 0.837 182 D N -0.596 119.841 120.400 0.062 0.000 2.339 182 D HA -0.012 4.630 4.640 0.003 0.000 0.217 182 D C 0.781 177.106 176.300 0.041 0.000 1.050 182 D CA -0.512 53.517 54.000 0.048 0.000 0.856 182 D CB -1.037 39.793 40.800 0.049 0.000 0.922 182 D HN -0.027 nan 8.370 nan 0.000 0.518 183 V N 0.656 120.599 119.914 0.048 0.000 2.814 183 V HA -0.137 3.985 4.120 0.003 0.000 0.307 183 V C 0.789 176.885 176.094 0.004 0.000 1.089 183 V CA 0.922 63.234 62.300 0.020 0.000 1.212 183 V CB 1.031 32.866 31.823 0.021 0.000 0.912 183 V HN 0.152 nan 8.190 nan 0.000 0.497 184 Q N 4.351 124.141 119.800 -0.017 0.000 2.391 184 Q HA 0.520 4.862 4.340 0.003 0.000 0.243 184 Q C 0.183 176.161 176.000 -0.036 0.000 0.874 184 Q CA 0.644 56.433 55.803 -0.023 0.000 0.950 184 Q CB 1.211 29.935 28.738 -0.024 0.000 1.103 184 Q HN 0.929 nan 8.270 nan 0.000 0.544 185 A N 0.239 123.026 122.820 -0.055 0.000 2.594 185 A HA 0.661 4.983 4.320 0.003 0.000 0.295 185 A C -1.440 176.121 177.584 -0.038 0.000 1.071 185 A CA -0.509 51.498 52.037 -0.051 0.000 0.685 185 A CB 1.800 20.742 19.000 -0.096 0.000 1.285 185 A HN -0.030 nan 8.150 nan 0.000 0.405 186 V N 1.435 121.344 119.914 -0.009 0.000 2.588 186 V HA 0.549 4.671 4.120 0.003 0.000 0.304 186 V C -1.232 174.878 176.094 0.026 0.000 1.042 186 V CA -0.351 61.939 62.300 -0.016 0.000 0.877 186 V CB 1.592 33.400 31.823 -0.025 0.000 0.996 186 V HN 0.848 nan 8.190 nan 0.000 0.425 187 F N 5.077 124.874 119.950 -0.254 0.000 2.332 187 F HA 0.797 5.326 4.527 0.005 0.000 0.368 187 F C 0.264 175.910 175.800 -0.257 0.000 1.110 187 F CA -1.297 56.501 58.000 -0.337 0.000 1.087 187 F CB 0.709 39.225 39.000 -0.806 0.000 1.235 187 F HN 0.561 nan 8.300 nan 0.000 0.470 188 A N 5.703 128.239 122.820 -0.473 0.000 2.276 188 A HA 0.348 4.670 4.320 0.003 0.000 0.316 188 A C 0.599 177.734 177.584 -0.749 0.000 1.229 188 A CA -0.535 51.200 52.037 -0.502 0.000 0.851 188 A CB 0.581 19.461 19.000 -0.199 0.000 1.165 188 A HN 0.864 nan 8.150 nan 0.000 0.513 189 Q N 1.048 120.402 119.800 -0.742 0.000 2.541 189 Q HA -0.065 4.277 4.340 0.003 0.000 0.215 189 Q C 0.155 176.155 176.000 -0.000 0.000 0.977 189 Q CA 0.655 56.159 55.803 -0.498 0.000 0.934 189 Q CB -0.179 28.345 28.738 -0.358 0.000 0.988 189 Q HN 0.823 nan 8.270 nan 0.000 0.521 190 N N -1.782 116.957 118.700 0.065 0.000 2.859 190 N HA 0.008 4.751 4.740 0.003 0.000 0.250 190 N C -0.662 174.897 175.510 0.083 0.000 1.341 190 N CA -0.419 52.710 53.050 0.131 0.000 0.881 190 N CB 0.827 39.369 38.487 0.092 0.000 1.516 190 N HN -0.334 nan 8.380 nan 0.000 0.503 191 D N 0.424 120.869 120.400 0.075 0.000 2.149 191 D HA -0.121 4.521 4.640 0.003 0.000 0.198 191 D C 1.174 177.489 176.300 0.026 0.000 0.990 191 D CA 1.306 55.332 54.000 0.043 0.000 0.839 191 D CB 0.278 41.095 40.800 0.028 0.000 0.948 191 D HN 0.525 nan 8.370 nan 0.000 0.460 192 E N 0.214 120.430 120.200 0.028 0.000 2.038 192 E HA -0.150 4.202 4.350 0.003 0.000 0.195 192 E C 2.279 178.890 176.600 0.018 0.000 1.000 192 E CA 0.776 57.190 56.400 0.023 0.000 0.803 192 E CB -0.352 29.368 29.700 0.033 0.000 0.750 192 E HN 0.415 nan 8.360 nan 0.000 0.448 193 M N 0.149 119.763 119.600 0.023 0.000 2.159 193 M HA -0.126 4.356 4.480 0.003 0.000 0.263 193 M C 2.412 178.696 176.300 -0.027 0.000 1.063 193 M CA 1.428 56.720 55.300 -0.014 0.000 1.110 193 M CB -0.370 32.203 32.600 -0.045 0.000 1.374 193 M HN 0.054 nan 8.290 nan 0.000 0.411 194 A N 0.817 123.626 122.820 -0.019 0.000 1.877 194 A HA -0.134 4.188 4.320 0.003 0.000 0.216 194 A C 2.093 179.676 177.584 -0.003 0.000 1.186 194 A CA 1.448 53.477 52.037 -0.012 0.000 0.620 194 A CB -0.932 18.074 19.000 0.010 0.000 0.822 194 A HN 0.463 nan 8.150 nan 0.000 0.443 195 L N -0.759 120.466 121.223 0.003 0.000 2.093 195 L HA -0.089 4.253 4.340 0.003 0.000 0.208 195 L C 2.819 179.689 176.870 -0.001 0.000 1.085 195 L CA 0.989 55.831 54.840 0.003 0.000 0.755 195 L CB -0.830 41.232 42.059 0.005 0.000 0.904 195 L HN 0.482 nan 8.230 nan 0.000 0.435 196 G N -0.242 108.555 108.800 -0.004 0.000 2.418 196 G HA2 -0.233 3.729 3.960 0.003 0.000 0.217 196 G HA3 -0.233 3.729 3.960 0.003 0.000 0.217 196 G C 1.795 176.689 174.900 -0.009 0.000 1.158 196 G CA 0.776 45.872 45.100 -0.007 0.000 0.771 196 G HN 0.447 nan 8.290 nan 0.000 0.545 197 A N 0.467 123.278 122.820 -0.015 0.000 1.933 197 A HA 0.097 4.419 4.320 0.003 0.000 0.218 197 A C 2.420 180.000 177.584 -0.006 0.000 1.175 197 A CA 1.204 53.231 52.037 -0.015 0.000 0.628 197 A CB -0.382 18.603 19.000 -0.025 0.000 0.814 197 A HN 0.361 nan 8.150 nan 0.000 0.444 198 L N -1.179 120.043 121.223 -0.002 0.000 2.141 198 L HA -0.167 4.175 4.340 0.003 0.000 0.209 198 L C 2.752 179.624 176.870 0.003 0.000 1.094 198 L CA 1.571 56.413 54.840 0.003 0.000 0.763 198 L CB -0.324 41.739 42.059 0.006 0.000 0.908 198 L HN 0.421 nan 8.230 nan 0.000 0.437 199 R N 0.710 121.211 120.500 0.001 0.000 2.075 199 R HA -0.086 4.256 4.340 0.003 0.000 0.232 199 R C 2.180 178.480 176.300 0.000 0.000 1.126 199 R CA 1.677 57.777 56.100 0.001 0.000 0.963 199 R CB -0.659 29.641 30.300 -0.000 0.000 0.858 199 R HN 0.250 nan 8.270 nan 0.000 0.435 200 A N 0.610 123.430 122.820 -0.001 0.000 1.902 200 A HA -0.089 4.234 4.320 0.003 0.000 0.217 200 A C 2.262 179.847 177.584 0.002 0.000 1.181 200 A CA 1.569 53.606 52.037 -0.001 0.000 0.623 200 A CB -0.642 18.357 19.000 -0.002 0.000 0.818 200 A HN 0.369 nan 8.150 nan 0.000 0.443 201 L N -0.907 120.318 121.223 0.003 0.000 2.141 201 L HA -0.218 4.124 4.340 0.003 0.000 0.209 201 L C 2.852 179.725 176.870 0.005 0.000 1.094 201 L CA 1.695 56.538 54.840 0.005 0.000 0.763 201 L CB -0.391 41.671 42.059 0.006 0.000 0.908 201 L HN 0.612 nan 8.230 nan 0.000 0.437 202 Q N -0.459 119.344 119.800 0.004 0.000 2.079 202 Q HA -0.191 4.151 4.340 0.003 0.000 0.200 202 Q C 2.019 178.021 176.000 0.003 0.000 0.974 202 Q CA 1.979 57.784 55.803 0.004 0.000 0.840 202 Q CB 0.029 28.770 28.738 0.004 0.000 0.898 202 Q HN 0.352 nan 8.270 nan 0.000 0.430 203 T N 0.203 114.758 114.554 0.002 0.000 2.915 203 T HA -0.036 4.316 4.350 0.003 0.000 0.269 203 T C 1.477 176.178 174.700 0.001 0.000 1.071 203 T CA 1.106 63.207 62.100 0.001 0.000 1.132 203 T CB -0.124 68.744 68.868 0.000 0.000 0.878 203 T HN 0.437 nan 8.240 nan 0.000 0.479 204 A N 0.107 122.928 122.820 0.002 0.000 2.178 204 A HA 0.526 4.848 4.320 0.003 0.000 0.211 204 A C 1.834 179.420 177.584 0.003 0.000 1.157 204 A CA 0.821 52.859 52.037 0.003 0.000 0.780 204 A CB -0.444 18.558 19.000 0.004 0.000 0.828 204 A HN 0.679 nan 8.150 nan 0.000 0.476 205 G N -0.591 108.211 108.800 0.004 0.000 2.160 205 G HA2 -0.213 3.749 3.960 0.003 0.000 0.244 205 G HA3 -0.213 3.749 3.960 0.003 0.000 0.244 205 G C 0.035 174.938 174.900 0.005 0.000 1.022 205 G CA 0.315 45.418 45.100 0.004 0.000 0.741 205 G HN 0.325 nan 8.290 nan 0.000 0.508 206 K N 1.222 121.626 120.400 0.006 0.000 2.257 206 K HA 0.408 4.730 4.320 0.003 0.000 0.270 206 K C 1.451 178.056 176.600 0.008 0.000 1.098 206 K CA 0.393 56.684 56.287 0.007 0.000 0.943 206 K CB 0.933 33.439 32.500 0.009 0.000 1.316 206 K HN 0.420 nan 8.250 nan 0.000 0.447 207 S N 0.815 116.519 115.700 0.007 0.000 2.575 207 S HA -0.046 4.426 4.470 0.003 0.000 0.215 207 S C 0.831 175.436 174.600 0.008 0.000 0.966 207 S CA 0.272 58.477 58.200 0.008 0.000 0.911 207 S CB 0.063 63.268 63.200 0.007 0.000 0.780 207 S HN 0.606 nan 8.310 nan 0.000 0.514 208 D N 1.025 121.429 120.400 0.007 0.000 2.367 208 D HA 0.048 4.690 4.640 0.003 0.000 0.207 208 D C 0.205 176.508 176.300 0.005 0.000 1.034 208 D CA -0.008 53.996 54.000 0.006 0.000 0.861 208 D CB -0.139 40.664 40.800 0.005 0.000 0.943 208 D HN 0.280 nan 8.370 nan 0.000 0.515 209 V N 1.953 121.871 119.914 0.006 0.000 2.529 209 V HA 0.024 4.146 4.120 0.003 0.000 0.292 209 V C 0.524 176.624 176.094 0.010 0.000 1.028 209 V CA -0.017 62.285 62.300 0.005 0.000 1.074 209 V CB 0.890 32.716 31.823 0.005 0.000 0.958 209 V HN 0.189 nan 8.190 nan 0.000 0.481 210 M N 6.140 125.746 119.600 0.009 0.000 2.084 210 M HA 0.432 4.914 4.480 0.003 0.000 0.351 210 M C -0.942 175.382 176.300 0.041 0.000 1.240 210 M CA -0.114 55.202 55.300 0.027 0.000 1.083 210 M CB 0.944 33.553 32.600 0.015 0.000 1.593 210 M HN 0.501 nan 8.290 nan 0.000 0.463 211 V N 5.868 125.815 119.914 0.056 0.000 2.459 211 V HA 0.533 4.655 4.120 0.003 0.000 0.295 211 V C -0.527 175.628 176.094 0.102 0.000 1.029 211 V CA -0.782 61.555 62.300 0.062 0.000 0.874 211 V CB 1.747 33.591 31.823 0.036 0.000 0.985 211 V HN 0.593 nan 8.190 nan 0.000 0.438 212 V N 3.849 123.849 119.914 0.143 0.000 2.487 212 V HA 0.797 4.919 4.120 0.003 0.000 0.298 212 V C 0.671 176.898 176.094 0.222 0.000 1.028 212 V CA 0.037 62.455 62.300 0.196 0.000 0.860 212 V CB 1.535 33.514 31.823 0.260 0.000 0.991 212 V HN 0.989 nan 8.190 nan 0.000 0.427 213 G N 2.595 111.493 108.800 0.163 0.000 2.857 213 G HA2 0.750 4.712 3.960 0.003 0.000 0.217 213 G HA3 0.750 4.712 3.960 0.003 0.000 0.217 213 G C -1.594 173.473 174.900 0.279 0.000 1.357 213 G CA -0.425 44.764 45.100 0.149 0.000 1.033 213 G HN 0.478 nan 8.290 nan 0.000 0.571 214 F N -1.037 118.947 119.950 0.056 0.000 2.635 214 F HA 0.482 5.008 4.527 -0.002 0.000 0.314 214 F C -0.435 175.366 175.800 0.002 0.000 1.119 214 F CA -0.642 57.402 58.000 0.074 0.000 1.000 214 F CB 2.166 41.241 39.000 0.126 0.000 1.278 214 F HN 0.534 nan 8.300 nan 0.000 0.446 215 D N 2.479 122.931 120.400 0.086 0.000 2.582 215 D HA -0.045 4.597 4.640 0.003 0.000 0.224 215 D C 1.021 177.297 176.300 -0.040 0.000 0.582 215 D CA 1.203 55.253 54.000 0.084 0.000 0.914 215 D CB -1.117 39.723 40.800 0.065 0.000 1.518 215 D HN 1.390 nan 8.370 nan 0.000 0.690 216 G N 1.519 110.285 108.800 -0.056 0.000 2.246 216 G HA2 -0.236 3.726 3.960 0.003 0.000 0.273 216 G HA3 -0.236 3.726 3.960 0.003 0.000 0.273 216 G C 0.442 175.325 174.900 -0.029 0.000 1.055 216 G CA 1.545 46.612 45.100 -0.054 0.000 0.851 216 G HN 0.908 nan 8.290 nan 0.000 0.500 217 T N -2.480 112.062 114.554 -0.021 0.000 2.802 217 T HA 0.487 4.839 4.350 0.003 0.000 0.305 217 T C -0.411 174.282 174.700 -0.011 0.000 1.053 217 T CA -0.519 61.571 62.100 -0.017 0.000 1.058 217 T CB 1.353 70.211 68.868 -0.017 0.000 0.988 217 T HN -0.024 nan 8.240 nan 0.000 0.539 218 P HA -0.113 nan 4.420 nan 0.000 0.216 218 P C 1.128 178.426 177.300 -0.004 0.000 1.157 218 P CA 1.174 64.272 63.100 -0.004 0.000 0.880 218 P CB -0.046 31.654 31.700 0.001 0.000 0.791 219 D N -1.265 119.133 120.400 -0.003 0.000 2.178 219 D HA -0.071 4.571 4.640 0.003 0.000 0.202 219 D C 2.201 178.500 176.300 -0.001 0.000 0.974 219 D CA 1.548 55.547 54.000 -0.001 0.000 0.841 219 D CB -0.980 39.820 40.800 0.000 0.000 0.953 219 D HN 0.187 nan 8.370 nan 0.000 0.478 220 G N 0.598 109.396 108.800 -0.003 0.000 2.394 220 G HA2 -0.206 3.756 3.960 0.003 0.000 0.215 220 G HA3 -0.206 3.756 3.960 0.003 0.000 0.215 220 G C 1.535 176.429 174.900 -0.010 0.000 1.165 220 G CA 0.209 45.307 45.100 -0.003 0.000 0.784 220 G HN 0.240 nan 8.290 nan 0.000 0.535 221 E N 0.164 120.355 120.200 -0.015 0.000 2.077 221 E HA -0.134 4.218 4.350 0.003 0.000 0.193 221 E C 2.348 178.941 176.600 -0.012 0.000 0.989 221 E CA 1.067 57.456 56.400 -0.018 0.000 0.800 221 E CB -0.082 29.607 29.700 -0.019 0.000 0.746 221 E HN 0.480 nan 8.360 nan 0.000 0.452 222 K N 0.949 121.345 120.400 -0.007 0.000 2.026 222 K HA -0.157 4.165 4.320 0.003 0.000 0.208 222 K C 2.149 178.749 176.600 -0.001 0.000 1.048 222 K CA 1.341 57.627 56.287 -0.003 0.000 0.929 222 K CB -0.162 32.338 32.500 -0.001 0.000 0.713 222 K HN 0.054 nan 8.250 nan 0.000 0.439 223 A N 0.763 123.583 122.820 0.001 0.000 1.940 223 A HA -0.112 4.210 4.320 0.003 0.000 0.219 223 A C 2.237 179.824 177.584 0.006 0.000 1.176 223 A CA 1.789 53.829 52.037 0.005 0.000 0.631 223 A CB -0.592 18.412 19.000 0.007 0.000 0.814 223 A HN 0.209 nan 8.150 nan 0.000 0.446 224 V N 0.857 120.771 119.914 -0.001 0.000 2.323 224 V HA -0.214 3.908 4.120 0.003 0.000 0.244 224 V C 2.196 178.289 176.094 -0.001 0.000 1.041 224 V CA 1.927 64.225 62.300 -0.003 0.000 1.025 224 V CB -0.953 30.857 31.823 -0.023 0.000 0.656 224 V HN 0.551 nan 8.190 nan 0.000 0.451 225 N N 0.606 119.303 118.700 -0.004 0.000 2.205 225 N HA -0.170 4.572 4.740 0.003 0.000 0.186 225 N C 1.322 176.834 175.510 0.004 0.000 1.015 225 N CA 1.533 54.581 53.050 -0.002 0.000 0.862 225 N CB -0.416 38.069 38.487 -0.004 0.000 0.986 225 N HN 0.462 nan 8.380 nan 0.000 0.429 226 D N -0.376 120.027 120.400 0.005 0.000 2.363 226 D HA 0.101 4.743 4.640 0.003 0.000 0.226 226 D C 1.151 177.458 176.300 0.012 0.000 1.020 226 D CA 0.472 54.477 54.000 0.008 0.000 0.892 226 D CB -0.284 40.520 40.800 0.007 0.000 0.900 226 D HN 0.357 nan 8.370 nan 0.000 0.531 227 G N 0.883 109.692 108.800 0.015 0.000 2.153 227 G HA2 -0.398 3.564 3.960 0.003 0.000 0.252 227 G HA3 -0.398 3.564 3.960 0.003 0.000 0.252 227 G C 1.219 176.134 174.900 0.024 0.000 0.994 227 G CA 0.824 45.938 45.100 0.023 0.000 0.698 227 G HN 0.355 nan 8.290 nan 0.000 0.521 228 K N -1.447 118.965 120.400 0.021 0.000 2.244 228 K HA 0.407 4.729 4.320 0.003 0.000 0.200 228 K C 0.845 177.462 176.600 0.027 0.000 1.052 228 K CA 0.201 56.501 56.287 0.021 0.000 0.980 228 K CB 0.372 32.880 32.500 0.015 0.000 0.838 228 K HN 0.297 nan 8.250 nan 0.000 0.481 229 L N 0.310 121.550 121.223 0.027 0.000 2.282 229 L HA 0.349 4.692 4.340 0.003 0.000 0.288 229 L C 0.674 177.574 176.870 0.051 0.000 1.033 229 L CA -0.150 54.711 54.840 0.035 0.000 0.807 229 L CB 1.322 43.395 42.059 0.023 0.000 1.209 229 L HN 0.115 nan 8.230 nan 0.000 0.423 230 A N 4.328 127.199 122.820 0.085 0.000 1.933 230 A HA 0.484 4.806 4.320 0.003 0.000 0.218 230 A C 0.892 178.540 177.584 0.107 0.000 1.175 230 A CA 1.409 53.540 52.037 0.157 0.000 0.628 230 A CB -0.398 18.739 19.000 0.230 0.000 0.814 230 A HN 1.117 nan 8.150 nan 0.000 0.444 231 A N -3.831 119.006 122.820 0.027 0.000 2.544 231 A HA 0.604 4.926 4.320 0.003 0.000 0.291 231 A C -0.436 177.119 177.584 -0.049 0.000 1.055 231 A CA 0.368 52.340 52.037 -0.108 0.000 0.651 231 A CB 0.089 18.863 19.000 -0.377 0.000 1.296 231 A HN 0.583 nan 8.150 nan 0.000 0.431 232 T N -0.124 114.373 114.554 -0.094 0.000 2.838 232 T HA 0.677 5.030 4.350 0.003 0.000 0.292 232 T C -1.576 173.027 174.700 -0.162 0.000 1.113 232 T CA -0.459 61.597 62.100 -0.072 0.000 1.008 232 T CB 0.933 69.769 68.868 -0.054 0.000 1.259 232 T HN 0.706 nan 8.240 nan 0.000 0.520 233 I N 2.647 123.058 120.570 -0.266 0.000 2.418 233 I HA 0.590 4.762 4.170 0.003 0.000 0.287 233 I C 0.248 176.083 176.117 -0.471 0.000 1.008 233 I CA -0.875 60.152 61.300 -0.455 0.000 1.104 233 I CB 0.767 38.255 38.000 -0.853 0.000 1.264 233 I HN 0.761 nan 8.210 nan 0.000 0.438 234 A N 6.685 129.336 122.820 -0.283 0.000 2.312 234 A HA 0.630 4.952 4.320 0.003 0.000 0.326 234 A C 0.096 177.606 177.584 -0.123 0.000 1.172 234 A CA -0.537 51.397 52.037 -0.172 0.000 0.821 234 A CB 1.074 20.015 19.000 -0.098 0.000 1.166 234 A HN 0.744 nan 8.150 nan 0.000 0.493 235 Q N -0.027 119.759 119.800 -0.024 0.000 2.414 235 Q HA 0.507 4.849 4.340 0.003 0.000 0.206 235 Q C -0.977 175.033 176.000 0.017 0.000 1.058 235 Q CA -0.179 55.660 55.803 0.059 0.000 1.025 235 Q CB 0.717 29.600 28.738 0.242 0.000 1.196 235 Q HN 0.646 nan 8.270 nan 0.000 0.586 236 L N 1.859 123.077 121.223 -0.008 0.000 2.488 236 L HA 0.227 4.569 4.340 0.003 0.000 0.250 236 L C -1.849 174.925 176.870 -0.159 0.000 1.280 236 L CA -1.461 53.335 54.840 -0.075 0.000 0.929 236 L CB 1.135 43.162 42.059 -0.054 0.000 1.200 236 L HN 0.408 nan 8.230 nan 0.000 0.495 237 P HA -0.246 nan 4.420 nan 0.000 0.217 237 P C 0.963 178.046 177.300 -0.362 0.000 1.151 237 P CA 1.634 64.363 63.100 -0.619 0.000 0.849 237 P CB 0.133 31.106 31.700 -1.213 0.000 0.787 238 D N -0.647 119.605 120.400 -0.248 0.000 2.218 238 D HA -0.197 4.445 4.640 0.003 0.000 0.204 238 D C 1.650 177.877 176.300 -0.120 0.000 0.976 238 D CA 0.991 54.895 54.000 -0.160 0.000 0.853 238 D CB -0.515 40.214 40.800 -0.118 0.000 0.939 238 D HN 0.140 nan 8.370 nan 0.000 0.481 239 Q N 0.425 120.159 119.800 -0.111 0.000 2.187 239 Q HA 0.103 4.445 4.340 0.003 0.000 0.199 239 Q C 2.633 178.585 176.000 -0.079 0.000 0.957 239 Q CA 0.269 56.025 55.803 -0.078 0.000 0.857 239 Q CB -0.098 28.606 28.738 -0.056 0.000 0.929 239 Q HN 0.503 nan 8.270 nan 0.000 0.453 240 I N -0.097 120.413 120.570 -0.101 0.000 2.252 240 I HA -0.178 3.994 4.170 0.003 0.000 0.245 240 I C 2.222 178.287 176.117 -0.086 0.000 1.102 240 I CA 1.210 62.459 61.300 -0.084 0.000 1.385 240 I CB -0.575 37.372 38.000 -0.088 0.000 1.064 240 I HN 0.192 nan 8.210 nan 0.000 0.414 241 G N 0.603 109.340 108.800 -0.105 0.000 2.433 241 G HA2 -0.238 3.724 3.960 0.003 0.000 0.216 241 G HA3 -0.238 3.724 3.960 0.003 0.000 0.216 241 G C 1.879 176.734 174.900 -0.076 0.000 1.186 241 G CA 0.859 45.908 45.100 -0.084 0.000 0.779 241 G HN 0.478 nan 8.290 nan 0.000 0.543 242 A N 0.747 123.521 122.820 -0.076 0.000 1.877 242 A HA -0.042 4.280 4.320 0.003 0.000 0.216 242 A C 2.239 179.773 177.584 -0.083 0.000 1.186 242 A CA 2.448 54.445 52.037 -0.068 0.000 0.620 242 A CB -0.427 18.538 19.000 -0.058 0.000 0.822 242 A HN 0.338 nan 8.150 nan 0.000 0.443 243 K N 0.105 120.450 120.400 -0.091 0.000 2.103 243 K HA -0.073 4.250 4.320 0.003 0.000 0.207 243 K C 1.874 178.381 176.600 -0.155 0.000 1.048 243 K CA 1.802 58.014 56.287 -0.125 0.000 0.930 243 K CB -1.058 31.381 32.500 -0.101 0.000 0.716 243 K HN 0.335 nan 8.250 nan 0.000 0.444 244 G N -0.338 108.394 108.800 -0.114 0.000 2.402 244 G HA2 -0.174 3.788 3.960 0.003 0.000 0.216 244 G HA3 -0.174 3.788 3.960 0.003 0.000 0.216 244 G C 1.532 176.358 174.900 -0.123 0.000 1.162 244 G CA 0.953 45.990 45.100 -0.106 0.000 0.777 244 G HN 0.202 nan 8.290 nan 0.000 0.539 245 V N 0.553 120.396 119.914 -0.118 0.000 2.427 245 V HA -0.132 3.990 4.120 0.003 0.000 0.248 245 V C 2.562 178.572 176.094 -0.141 0.000 1.051 245 V CA 2.026 64.240 62.300 -0.143 0.000 1.048 245 V CB -0.229 31.531 31.823 -0.105 0.000 0.666 245 V HN 0.508 nan 8.190 nan 0.000 0.456 246 E N 0.079 120.207 120.200 -0.120 0.000 2.077 246 E HA -0.211 4.141 4.350 0.003 0.000 0.193 246 E C 2.214 178.719 176.600 -0.159 0.000 0.989 246 E CA 1.829 58.160 56.400 -0.116 0.000 0.800 246 E CB -0.027 29.595 29.700 -0.130 0.000 0.746 246 E HN 0.618 nan 8.360 nan 0.000 0.452 247 T N 0.470 114.891 114.554 -0.221 0.000 2.857 247 T HA -0.043 4.309 4.350 0.003 0.000 0.266 247 T C 1.841 176.468 174.700 -0.123 0.000 1.048 247 T CA 1.004 62.967 62.100 -0.229 0.000 1.139 247 T CB -0.167 68.529 68.868 -0.288 0.000 0.874 247 T HN 0.280 nan 8.240 nan 0.000 0.455 248 A N 1.753 124.492 122.820 -0.136 0.000 1.908 248 A HA -0.178 4.145 4.320 0.003 0.000 0.218 248 A C 2.091 179.599 177.584 -0.128 0.000 1.181 248 A CA 2.112 54.062 52.037 -0.145 0.000 0.627 248 A CB -0.851 18.012 19.000 -0.228 0.000 0.818 248 A HN 0.501 nan 8.150 nan 0.000 0.445 249 D N -0.675 119.658 120.400 -0.111 0.000 2.117 249 D HA -0.138 4.504 4.640 0.003 0.000 0.197 249 D C 1.963 178.294 176.300 0.051 0.000 0.987 249 D CA 1.612 55.644 54.000 0.052 0.000 0.829 249 D CB -0.082 40.817 40.800 0.165 0.000 0.961 249 D HN 0.472 nan 8.370 nan 0.000 0.460 250 K N -0.272 120.129 120.400 0.003 0.000 2.026 250 K HA -0.094 4.229 4.320 0.003 0.000 0.208 250 K C 2.213 178.829 176.600 0.026 0.000 1.048 250 K CA 1.182 57.478 56.287 0.014 0.000 0.929 250 K CB -0.193 32.304 32.500 -0.005 0.000 0.713 250 K HN 0.059 nan 8.250 nan 0.000 0.439 251 V N 2.177 122.100 119.914 0.015 0.000 2.255 251 V HA -0.263 3.859 4.120 0.003 0.000 0.247 251 V C 2.262 178.373 176.094 0.029 0.000 1.051 251 V CA 1.737 64.051 62.300 0.023 0.000 1.018 251 V CB -0.542 31.289 31.823 0.013 0.000 0.641 251 V HN 0.293 nan 8.190 nan 0.000 0.445 252 L N -0.533 120.710 121.223 0.032 0.000 2.265 252 L HA -0.151 4.191 4.340 0.003 0.000 0.215 252 L C 2.149 179.056 176.870 0.061 0.000 1.117 252 L CA 1.387 56.261 54.840 0.056 0.000 0.782 252 L CB -0.520 41.598 42.059 0.098 0.000 0.914 252 L HN 0.331 nan 8.230 nan 0.000 0.441 253 K N 0.006 120.441 120.400 0.058 0.000 2.417 253 K HA 0.170 4.492 4.320 0.003 0.000 0.196 253 K C 1.114 177.735 176.600 0.036 0.000 1.023 253 K CA 0.519 56.834 56.287 0.047 0.000 1.122 253 K CB 0.387 32.916 32.500 0.048 0.000 0.850 253 K HN 0.327 nan 8.250 nan 0.000 0.521 254 G N 2.121 110.942 108.800 0.035 0.000 2.160 254 G HA2 -0.279 3.683 3.960 0.003 0.000 0.251 254 G HA3 -0.279 3.683 3.960 0.003 0.000 0.251 254 G C -0.367 174.552 174.900 0.032 0.000 1.008 254 G CA 0.055 45.173 45.100 0.031 0.000 0.724 254 G HN 0.400 nan 8.290 nan 0.000 0.514 255 E N -0.053 120.169 120.200 0.037 0.000 2.313 255 E HA 0.368 4.720 4.350 0.003 0.000 0.272 255 E C 0.309 176.938 176.600 0.049 0.000 1.038 255 E CA -0.579 55.846 56.400 0.042 0.000 0.863 255 E CB 0.957 30.684 29.700 0.045 0.000 1.060 255 E HN 0.204 nan 8.360 nan 0.000 0.402 256 K N 1.916 122.345 120.400 0.049 0.000 2.349 256 K HA 0.110 4.432 4.320 0.003 0.000 0.289 256 K C -0.189 176.458 176.600 0.079 0.000 1.064 256 K CA -0.294 56.024 56.287 0.052 0.000 0.947 256 K CB 0.536 33.059 32.500 0.038 0.000 1.007 256 K HN 0.283 nan 8.250 nan 0.000 0.478 257 V N 0.708 120.682 119.914 0.100 0.000 2.966 257 V HA 0.340 4.463 4.120 0.003 0.000 0.317 257 V C -0.110 176.054 176.094 0.117 0.000 1.070 257 V CA -1.060 61.350 62.300 0.183 0.000 1.008 257 V CB 1.521 33.492 31.823 0.247 0.000 1.070 257 V HN 0.678 nan 8.190 nan 0.000 0.457 258 Q N 1.097 120.926 119.800 0.048 0.000 2.394 258 Q HA 0.476 4.818 4.340 0.003 0.000 0.248 258 Q C 1.292 177.224 176.000 -0.114 0.000 0.992 258 Q CA 0.099 55.761 55.803 -0.234 0.000 0.888 258 Q CB 1.339 29.603 28.738 -0.789 0.000 1.257 258 Q HN 1.007 nan 8.270 nan 0.000 0.462 259 A N 2.386 125.153 122.820 -0.087 0.000 2.066 259 A HA -0.039 4.283 4.320 0.003 0.000 0.218 259 A C 0.288 177.885 177.584 0.022 0.000 1.157 259 A CA 1.146 53.181 52.037 -0.002 0.000 0.670 259 A CB 0.309 19.311 19.000 0.004 0.000 0.804 259 A HN 0.535 nan 8.150 nan 0.000 0.453 260 K N -1.273 119.074 120.400 -0.088 0.000 2.501 260 K HA 0.523 4.845 4.320 0.003 0.000 0.252 260 K C -2.119 174.350 176.600 -0.217 0.000 0.934 260 K CA -0.404 55.865 56.287 -0.030 0.000 0.797 260 K CB 1.934 34.449 32.500 0.024 0.000 1.270 260 K HN 0.197 nan 8.250 nan 0.000 0.431 261 Y N 2.733 123.034 120.300 0.002 0.000 2.326 261 Y HA 0.265 4.817 4.550 0.003 0.000 0.331 261 Y C -2.166 173.722 175.900 -0.019 0.000 0.962 261 Y CA -2.085 56.010 58.100 -0.008 0.000 1.167 261 Y CB 1.531 39.980 38.460 -0.018 0.000 1.148 261 Y HN 0.360 nan 8.280 nan 0.000 0.463 262 P HA 0.193 nan 4.420 nan 0.000 0.279 262 P C -0.763 176.587 177.300 0.084 0.000 1.239 262 P CA -0.103 63.048 63.100 0.084 0.000 0.789 262 P CB 1.955 33.696 31.700 0.068 0.000 0.933 263 V N 2.299 122.252 119.914 0.065 0.000 2.581 263 V HA 0.227 4.349 4.120 0.003 0.000 0.303 263 V C 0.528 176.651 176.094 0.049 0.000 1.041 263 V CA -0.597 61.731 62.300 0.046 0.000 0.907 263 V CB 1.565 33.403 31.823 0.025 0.000 0.994 263 V HN 0.509 nan 8.190 nan 0.000 0.442 264 D N 2.204 122.622 120.400 0.031 0.000 2.400 264 D HA 0.322 4.964 4.640 0.003 0.000 0.238 264 D C -0.527 175.784 176.300 0.018 0.000 1.157 264 D CA 0.473 54.488 54.000 0.025 0.000 0.889 264 D CB 0.634 41.441 40.800 0.011 0.000 1.199 264 D HN 0.382 nan 8.370 nan 0.000 0.436 265 L N 1.441 122.670 121.223 0.011 0.000 2.303 265 L HA 0.495 4.837 4.340 0.003 0.000 0.266 265 L C -0.029 176.812 176.870 -0.049 0.000 1.011 265 L CA -1.086 53.742 54.840 -0.021 0.000 0.818 265 L CB 1.707 43.749 42.059 -0.027 0.000 1.326 265 L HN 0.352 nan 8.230 nan 0.000 0.435 266 K N 1.733 122.081 120.400 -0.086 0.000 2.345 266 K HA 0.527 4.849 4.320 0.003 0.000 0.255 266 K C -1.391 175.133 176.600 -0.127 0.000 0.934 266 K CA -0.726 55.509 56.287 -0.087 0.000 0.801 266 K CB 2.016 34.472 32.500 -0.074 0.000 1.137 266 K HN 0.419 nan 8.250 nan 0.000 0.424 267 L N 4.722 125.875 121.223 -0.117 0.000 2.319 267 L HA 0.308 4.650 4.340 0.003 0.000 0.280 267 L C -1.337 175.429 176.870 -0.174 0.000 1.099 267 L CA -0.064 54.678 54.840 -0.163 0.000 0.828 267 L CB 1.336 43.299 42.059 -0.161 0.000 1.150 267 L HN 0.487 nan 8.230 nan 0.000 0.442 268 V N 6.811 126.608 119.914 -0.194 0.000 2.328 268 V HA 0.528 4.650 4.120 0.003 0.000 0.278 268 V C 0.016 175.996 176.094 -0.189 0.000 1.021 268 V CA -0.199 62.006 62.300 -0.158 0.000 0.838 268 V CB 1.242 32.992 31.823 -0.122 0.000 0.999 268 V HN 0.736 nan 8.190 nan 0.000 0.447 269 V N 2.061 121.876 119.914 -0.165 0.000 3.113 269 V HA 0.634 4.756 4.120 0.003 0.000 0.316 269 V C -0.052 176.007 176.094 -0.060 0.000 1.125 269 V CA -1.453 60.760 62.300 -0.145 0.000 1.026 269 V CB 1.830 33.550 31.823 -0.171 0.000 1.080 269 V HN 0.704 nan 8.190 nan 0.000 0.444 270 K N 1.301 121.689 120.400 -0.021 0.000 2.472 270 K HA 0.302 4.625 4.320 0.003 0.000 0.280 270 K C -0.231 176.369 176.600 -0.000 0.000 1.028 270 K CA 0.641 56.927 56.287 -0.002 0.000 1.045 270 K CB -0.047 32.463 32.500 0.017 0.000 0.902 270 K HN 0.876 nan 8.250 nan 0.000 0.478 271 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 271 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 271 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 271 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 271 Q HN 0.000 nan 8.270 nan 0.000 0.481