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 1rrx_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATXGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTLXXXVQCF SRXPDHMKQH DFFKSAMPEG XVQERTIFFK DATA SEQUENCE DDGNXKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EXNXNSHNVX DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH XQQNTPIGDG PVLLPDNHXL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.595 174.600 -0.008 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 2 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 3 K N -0.178 120.215 120.400 -0.012 0.000 2.062 3 K HA 0.126 4.445 4.320 -0.001 0.000 0.205 3 K C 1.265 177.867 176.600 0.004 0.000 1.051 3 K CA 1.657 57.936 56.287 -0.013 0.000 0.941 3 K CB -0.682 31.806 32.500 -0.021 0.000 0.719 3 K HN 0.608 nan 8.250 nan 0.000 0.440 4 G N -0.194 108.634 108.800 0.046 0.000 3.274 4 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.250 4 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.250 4 G C 0.824 175.870 174.900 0.243 0.000 1.024 4 G CA -0.265 44.914 45.100 0.133 0.000 0.840 4 G HN 0.326 nan 8.290 nan 0.000 0.522 5 E N 1.295 121.579 120.200 0.141 0.000 2.085 5 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 5 E C 2.105 178.803 176.600 0.164 0.000 0.994 5 E CA 1.722 58.210 56.400 0.148 0.000 0.801 5 E CB 0.178 29.913 29.700 0.058 0.000 0.743 5 E HN 0.446 nan 8.360 nan 0.000 0.453 6 E N 0.575 120.822 120.200 0.078 0.000 2.160 6 E HA -0.197 4.153 4.350 -0.001 0.000 0.195 6 E C 1.858 178.456 176.600 -0.003 0.000 0.991 6 E CA 0.625 57.044 56.400 0.031 0.000 0.810 6 E CB -0.390 29.303 29.700 -0.011 0.000 0.742 6 E HN 0.215 nan 8.360 nan 0.000 0.466 7 L N -0.641 120.553 121.223 -0.049 0.000 2.362 7 L HA -0.004 4.335 4.340 -0.001 0.000 0.219 7 L C 1.051 177.703 176.870 -0.362 0.000 1.134 7 L CA 1.338 56.000 54.840 -0.297 0.000 0.807 7 L CB -0.352 41.392 42.059 -0.526 0.000 0.927 7 L HN 0.105 nan 8.230 nan 0.000 0.447 8 F N -2.758 117.226 119.950 0.056 0.000 2.661 8 F HA 0.140 4.667 4.527 -0.001 0.000 0.306 8 F C 2.157 178.015 175.800 0.096 0.000 1.094 8 F CA 0.093 58.153 58.000 0.101 0.000 1.254 8 F CB -0.443 38.582 39.000 0.042 0.000 1.040 8 F HN -0.161 nan 8.300 nan 0.000 0.562 9 T N -0.548 114.116 114.554 0.182 0.000 2.929 9 T HA 0.071 4.420 4.350 -0.001 0.000 0.271 9 T C 1.111 175.881 174.700 0.117 0.000 1.085 9 T CA 1.410 63.587 62.100 0.129 0.000 1.125 9 T CB -0.341 68.570 68.868 0.072 0.000 0.874 9 T HN 0.368 nan 8.240 nan 0.000 0.494 10 G N -0.430 108.438 108.800 0.114 0.000 3.211 10 G HA2 0.543 4.502 3.960 -0.001 0.000 0.262 10 G HA3 0.543 4.502 3.960 -0.001 0.000 0.262 10 G C -1.070 173.910 174.900 0.134 0.000 1.352 10 G CA -0.582 44.578 45.100 0.100 0.000 1.004 10 G HN 0.139 nan 8.290 nan 0.000 0.559 11 V N 0.173 120.146 119.914 0.098 0.000 2.585 11 V HA 0.316 4.435 4.120 -0.001 0.000 0.296 11 V C 0.036 176.194 176.094 0.107 0.000 1.035 11 V CA -0.125 62.231 62.300 0.094 0.000 1.084 11 V CB 0.872 32.722 31.823 0.045 0.000 0.953 11 V HN 0.396 nan 8.190 nan 0.000 0.483 12 V N 7.449 127.455 119.914 0.153 0.000 2.487 12 V HA 0.408 4.528 4.120 -0.001 0.000 0.298 12 V C -2.151 173.991 176.094 0.080 0.000 1.028 12 V CA -1.826 60.584 62.300 0.183 0.000 0.860 12 V CB 2.072 34.131 31.823 0.393 0.000 0.991 12 V HN 0.748 nan 8.190 nan 0.000 0.427 13 P HA 0.386 nan 4.420 nan 0.000 0.271 13 P C -0.946 176.355 177.300 0.002 0.000 1.218 13 P CA 0.012 63.114 63.100 0.003 0.000 0.780 13 P CB 1.308 33.017 31.700 0.016 0.000 0.901 14 I N 2.611 123.144 120.570 -0.061 0.000 2.498 14 I HA 0.391 4.560 4.170 -0.001 0.000 0.290 14 I C -0.055 176.035 176.117 -0.044 0.000 1.032 14 I CA -0.887 60.384 61.300 -0.049 0.000 1.073 14 I CB 2.006 39.928 38.000 -0.131 0.000 1.251 14 I HN 0.115 nan 8.210 nan 0.000 0.426 15 L N 6.308 127.530 121.223 -0.001 0.000 2.365 15 L HA 0.716 5.056 4.340 -0.001 0.000 0.273 15 L C -0.989 175.917 176.870 0.060 0.000 1.000 15 L CA -0.929 53.919 54.840 0.012 0.000 0.819 15 L CB 2.278 44.349 42.059 0.020 0.000 1.284 15 L HN 0.250 nan 8.230 nan 0.000 0.418 16 V N 2.044 122.018 119.914 0.100 0.000 2.656 16 V HA 0.547 4.666 4.120 -0.001 0.000 0.307 16 V C -0.730 175.468 176.094 0.173 0.000 1.051 16 V CA -0.683 61.724 62.300 0.179 0.000 0.893 16 V CB 2.212 34.252 31.823 0.361 0.000 0.999 16 V HN 0.622 nan 8.190 nan 0.000 0.426 17 E N 4.138 124.420 120.200 0.136 0.000 2.263 17 E HA 0.574 4.923 4.350 -0.001 0.000 0.268 17 E C -1.417 175.235 176.600 0.086 0.000 0.884 17 E CA -0.410 56.056 56.400 0.111 0.000 0.766 17 E CB 3.102 32.846 29.700 0.074 0.000 1.196 17 E HN 0.649 nan 8.360 nan 0.000 0.416 18 L N 2.194 123.465 121.223 0.079 0.000 2.408 18 L HA 0.551 4.890 4.340 -0.001 0.000 0.268 18 L C -1.405 175.429 176.870 -0.061 0.000 0.986 18 L CA -0.566 54.286 54.840 0.021 0.000 0.820 18 L CB 1.875 43.963 42.059 0.048 0.000 1.303 18 L HN 0.259 nan 8.230 nan 0.000 0.411 19 D N 3.518 123.838 120.400 -0.134 0.000 2.375 19 D HA 0.643 5.283 4.640 -0.001 0.000 0.247 19 D C -0.493 175.564 176.300 -0.406 0.000 1.061 19 D CA -0.068 53.786 54.000 -0.243 0.000 0.834 19 D CB 2.353 43.065 40.800 -0.147 0.000 1.247 19 D HN 0.768 nan 8.370 nan 0.000 0.489 20 G N 0.473 108.790 108.800 -0.806 0.000 2.574 20 G HA2 0.483 4.442 3.960 -0.001 0.000 0.299 20 G HA3 0.483 4.442 3.960 -0.001 0.000 0.299 20 G C -1.495 173.008 174.900 -0.663 0.000 1.298 20 G CA -0.467 44.069 45.100 -0.939 0.000 0.952 20 G HN 0.295 nan 8.290 nan 0.000 0.477 21 D N 0.486 120.723 120.400 -0.271 0.000 2.478 21 D HA 0.355 4.994 4.640 -0.001 0.000 0.240 21 D C -1.281 175.050 176.300 0.052 0.000 1.364 21 D CA -0.231 53.731 54.000 -0.063 0.000 0.987 21 D CB 1.830 42.593 40.800 -0.060 0.000 1.328 21 D HN 0.161 nan 8.370 nan 0.000 0.584 22 V N 4.600 124.610 119.914 0.159 0.000 2.350 22 V HA 0.285 4.405 4.120 -0.001 0.000 0.285 22 V C 0.376 176.560 176.094 0.149 0.000 1.014 22 V CA -0.712 61.649 62.300 0.102 0.000 0.831 22 V CB 1.070 32.846 31.823 -0.078 0.000 1.000 22 V HN 0.673 nan 8.190 nan 0.000 0.433 23 N N 4.244 123.041 118.700 0.162 0.000 2.708 23 N HA -0.225 4.514 4.740 -0.001 0.000 0.249 23 N C 1.148 176.693 175.510 0.058 0.000 1.097 23 N CA 1.811 54.953 53.050 0.153 0.000 0.710 23 N CB -0.994 37.623 38.487 0.217 0.000 1.032 23 N HN 1.384 nan 8.380 nan 0.000 0.551 24 G N -2.339 106.471 108.800 0.016 0.000 2.217 24 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.246 24 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.246 24 G C -0.169 174.647 174.900 -0.140 0.000 0.990 24 G CA 0.311 45.362 45.100 -0.083 0.000 0.627 24 G HN 0.670 nan 8.290 nan 0.000 0.522 25 H N 1.771 120.857 119.070 0.026 0.000 2.864 25 H HA 0.545 5.100 4.556 -0.001 0.000 0.281 25 H C 0.551 175.956 175.328 0.129 0.000 1.093 25 H CA 0.257 56.334 56.048 0.048 0.000 1.453 25 H CB 0.688 30.455 29.762 0.008 0.000 1.462 25 H HN 0.259 nan 8.280 nan 0.000 0.480 26 K N 3.866 124.370 120.400 0.172 0.000 2.110 26 K HA 0.467 4.787 4.320 -0.001 0.000 0.263 26 K C -0.886 175.850 176.600 0.226 0.000 0.975 26 K CA -0.723 55.628 56.287 0.107 0.000 0.895 26 K CB 1.495 33.996 32.500 0.002 0.000 1.060 26 K HN 0.480 nan 8.250 nan 0.000 0.448 27 F N -2.513 117.419 119.950 -0.031 0.000 2.713 27 F HA 0.545 5.071 4.527 -0.001 0.000 0.311 27 F C -1.138 174.644 175.800 -0.031 0.000 1.141 27 F CA -0.994 56.982 58.000 -0.041 0.000 0.939 27 F CB 1.400 40.347 39.000 -0.087 0.000 1.325 27 F HN 0.230 nan 8.300 nan 0.000 0.453 28 S N 0.905 116.685 115.700 0.134 0.000 2.536 28 S HA 0.827 5.296 4.470 -0.001 0.000 0.287 28 S C -1.438 173.275 174.600 0.188 0.000 1.101 28 S CA -0.720 57.517 58.200 0.060 0.000 0.950 28 S CB 2.109 65.333 63.200 0.040 0.000 1.056 28 S HN 0.630 nan 8.310 nan 0.000 0.481 29 V N 2.255 122.281 119.914 0.187 0.000 2.656 29 V HA 0.646 4.765 4.120 -0.001 0.000 0.307 29 V C -0.383 175.869 176.094 0.263 0.000 1.051 29 V CA -0.539 61.932 62.300 0.286 0.000 0.893 29 V CB 2.169 34.194 31.823 0.338 0.000 0.999 29 V HN 0.844 nan 8.190 nan 0.000 0.426 30 S N 1.938 117.812 115.700 0.290 0.000 2.513 30 S HA 0.889 5.358 4.470 -0.001 0.000 0.299 30 S C 0.049 174.808 174.600 0.264 0.000 1.087 30 S CA -0.477 57.857 58.200 0.224 0.000 1.012 30 S CB 1.931 65.214 63.200 0.137 0.000 1.044 30 S HN 1.151 nan 8.310 nan 0.000 0.485 31 G N 1.473 110.383 108.800 0.184 0.000 2.667 31 G HA2 0.687 4.647 3.960 -0.001 0.000 0.298 31 G HA3 0.687 4.647 3.960 -0.001 0.000 0.298 31 G C -1.646 173.155 174.900 -0.164 0.000 1.377 31 G CA -0.683 44.361 45.100 -0.093 0.000 0.964 31 G HN 0.580 nan 8.290 nan 0.000 0.493 32 E N -0.366 119.663 120.200 -0.286 0.000 2.393 32 E HA 0.780 5.129 4.350 -0.001 0.000 0.273 32 E C 0.024 176.464 176.600 -0.266 0.000 0.918 32 E CA -0.762 55.520 56.400 -0.196 0.000 0.773 32 E CB 2.844 32.467 29.700 -0.127 0.000 1.275 32 E HN 1.059 nan 8.360 nan 0.000 0.451 33 G N 0.880 109.560 108.800 -0.200 0.000 2.398 33 G HA2 0.242 4.201 3.960 -0.001 0.000 0.251 33 G HA3 0.242 4.201 3.960 -0.001 0.000 0.251 33 G C -1.689 173.099 174.900 -0.186 0.000 1.277 33 G CA -0.448 44.527 45.100 -0.209 0.000 0.927 33 G HN 0.641 nan 8.290 nan 0.000 0.477 34 E N -1.407 118.658 120.200 -0.224 0.000 2.430 34 E HA 0.649 4.999 4.350 -0.001 0.000 0.279 34 E C -0.461 175.906 176.600 -0.388 0.000 1.003 34 E CA -0.817 55.437 56.400 -0.243 0.000 0.801 34 E CB 1.840 31.456 29.700 -0.140 0.000 1.313 34 E HN 1.440 nan 8.360 nan 0.000 0.459 35 G N 0.259 108.739 108.800 -0.533 0.000 2.571 35 G HA2 0.472 4.431 3.960 -0.001 0.000 0.304 35 G HA3 0.472 4.431 3.960 -0.001 0.000 0.304 35 G C -1.679 173.156 174.900 -0.108 0.000 1.314 35 G CA -0.480 44.199 45.100 -0.702 0.000 0.975 35 G HN 0.431 nan 8.290 nan 0.000 0.485 36 D N 1.289 121.728 120.400 0.065 0.000 2.375 36 D HA 0.441 5.081 4.640 -0.001 0.000 0.259 36 D C 1.192 177.644 176.300 0.254 0.000 1.235 36 D CA -0.078 54.036 54.000 0.191 0.000 0.924 36 D CB 1.283 42.147 40.800 0.107 0.000 1.143 36 D HN 0.385 nan 8.370 nan 0.000 0.529 37 A N 2.514 125.567 122.820 0.389 0.000 2.024 37 A HA -0.063 4.256 4.320 -0.001 0.000 0.220 37 A C 1.395 179.091 177.584 0.186 0.000 1.164 37 A CA 1.069 53.280 52.037 0.290 0.000 0.643 37 A CB -0.540 18.614 19.000 0.257 0.000 0.806 37 A HN 0.516 nan 8.150 nan 0.000 0.451 41 K N 1.054 121.529 120.400 0.125 0.000 2.183 41 K HA 0.779 5.099 4.320 -0.001 0.000 0.274 41 K C -0.708 175.767 176.600 -0.209 0.000 1.009 41 K CA -0.573 55.651 56.287 -0.105 0.000 0.888 41 K CB 0.877 33.389 32.500 0.020 0.000 1.078 41 K HN 0.073 nan 8.250 nan 0.000 0.459 42 L N 3.667 124.677 121.223 -0.355 0.000 2.385 42 L HA 0.436 4.775 4.340 -0.001 0.000 0.273 42 L C -0.810 175.877 176.870 -0.305 0.000 0.990 42 L CA -0.747 53.906 54.840 -0.312 0.000 0.821 42 L CB 2.340 44.262 42.059 -0.229 0.000 1.279 42 L HN 0.805 nan 8.230 nan 0.000 0.412 43 T N 1.658 116.056 114.554 -0.261 0.000 2.906 43 T HA 0.743 5.093 4.350 -0.001 0.000 0.302 43 T C -0.779 173.785 174.700 -0.226 0.000 1.002 43 T CA -0.692 61.279 62.100 -0.214 0.000 0.988 43 T CB 1.179 69.942 68.868 -0.175 0.000 0.972 43 T HN 0.159 nan 8.240 nan 0.000 0.447 44 L N 1.836 122.916 121.223 -0.239 0.000 2.415 44 L HA 0.678 5.017 4.340 -0.001 0.000 0.256 44 L C -0.434 176.167 176.870 -0.447 0.000 1.010 44 L CA -0.892 53.709 54.840 -0.399 0.000 0.826 44 L CB 2.489 44.215 42.059 -0.555 0.000 1.405 44 L HN 0.789 nan 8.230 nan 0.000 0.410 45 K N 1.202 121.256 120.400 -0.577 0.000 2.426 45 K HA 0.642 4.962 4.320 -0.001 0.000 0.254 45 K C -1.748 174.508 176.600 -0.573 0.000 0.936 45 K CA -0.325 55.713 56.287 -0.415 0.000 0.801 45 K CB 1.421 33.791 32.500 -0.217 0.000 1.139 45 K HN 0.297 nan 8.250 nan 0.000 0.424 46 F N 4.311 124.187 119.950 -0.123 0.000 2.492 46 F HA 0.532 5.058 4.527 -0.001 0.000 0.327 46 F C 0.149 175.946 175.800 -0.006 0.000 1.079 46 F CA -1.019 56.950 58.000 -0.053 0.000 0.967 46 F CB 1.359 40.327 39.000 -0.053 0.000 1.169 46 F HN 0.152 nan 8.300 nan 0.000 0.472 47 I N 1.950 122.748 120.570 0.381 0.000 2.582 47 I HA 0.155 4.325 4.170 -0.001 0.000 0.292 47 I C -0.803 175.611 176.117 0.494 0.000 1.066 47 I CA -0.707 60.820 61.300 0.377 0.000 1.053 47 I CB 1.644 39.764 38.000 0.199 0.000 1.241 47 I HN 0.589 nan 8.210 nan 0.000 0.421 48 C N 5.970 125.585 119.300 0.526 0.000 2.322 48 C HA 0.257 4.717 4.460 -0.001 0.000 0.343 48 C C 1.886 177.009 174.990 0.221 0.000 1.190 48 C CA 0.002 59.216 59.018 0.326 0.000 1.704 48 C CB -0.872 26.976 27.740 0.180 0.000 2.293 48 C HN 0.994 nan 8.230 nan 0.000 0.523 49 T N 0.913 115.579 114.554 0.186 0.000 3.055 49 T HA -0.105 4.244 4.350 -0.001 0.000 0.265 49 T C 1.280 176.041 174.700 0.101 0.000 1.111 49 T CA 1.573 63.751 62.100 0.129 0.000 1.118 49 T CB -0.397 68.537 68.868 0.110 0.000 0.909 49 T HN 0.823 nan 8.240 nan 0.000 0.501 50 T N -1.994 112.627 114.554 0.111 0.000 3.107 50 T HA 0.597 4.947 4.350 -0.001 0.000 0.249 50 T C 1.316 176.061 174.700 0.075 0.000 1.096 50 T CA 0.139 62.292 62.100 0.089 0.000 1.012 50 T CB -0.019 68.911 68.868 0.103 0.000 0.977 50 T HN 0.885 nan 8.240 nan 0.000 0.527 51 G N 1.800 110.646 108.800 0.077 0.000 2.348 51 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.199 51 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.199 51 G C -0.951 173.974 174.900 0.041 0.000 1.235 51 G CA -0.476 44.658 45.100 0.057 0.000 1.264 51 G HN 0.636 nan 8.290 nan 0.000 0.543 52 K N 0.639 121.041 120.400 0.004 0.000 2.322 52 K HA 0.572 4.891 4.320 -0.001 0.000 0.283 52 K C 0.002 176.520 176.600 -0.137 0.000 1.042 52 K CA -0.571 55.686 56.287 -0.049 0.000 0.958 52 K CB 0.987 33.450 32.500 -0.062 0.000 0.984 52 K HN 0.669 nan 8.250 nan 0.000 0.473 53 L N 7.759 128.828 121.223 -0.258 0.000 2.418 53 L HA 0.212 4.551 4.340 -0.001 0.000 0.274 53 L C -1.740 174.852 176.870 -0.464 0.000 1.135 53 L CA -1.378 53.136 54.840 -0.544 0.000 0.870 53 L CB 0.889 42.379 42.059 -0.948 0.000 1.154 53 L HN 0.723 nan 8.230 nan 0.000 0.462 54 P HA -0.020 nan 4.420 nan 0.000 0.242 54 P C -0.477 176.444 177.300 -0.632 0.000 1.197 54 P CA 0.546 63.367 63.100 -0.464 0.000 0.765 54 P CB -0.041 31.413 31.700 -0.410 0.000 0.936 55 V N -5.520 113.966 119.914 -0.713 0.000 3.114 55 V HA 0.667 4.786 4.120 -0.001 0.000 0.308 55 V C -3.316 172.441 176.094 -0.561 0.000 1.168 55 V CA -3.319 58.520 62.300 -0.770 0.000 1.015 55 V CB 1.580 32.943 31.823 -0.767 0.000 1.050 55 V HN -0.354 nan 8.190 nan 0.000 0.433 56 P HA 0.255 nan 4.420 nan 0.000 0.276 56 P C -0.007 177.169 177.300 -0.207 0.000 1.235 56 P CA 0.140 63.114 63.100 -0.209 0.000 0.772 56 P CB 0.486 32.084 31.700 -0.171 0.000 0.871 57 W N 4.456 125.679 121.300 -0.128 0.000 2.290 57 W HA -0.198 4.461 4.660 -0.001 0.000 0.318 57 W C -0.647 175.817 176.519 -0.091 0.000 1.248 57 W CA 1.569 58.846 57.345 -0.114 0.000 1.263 57 W CB -2.481 26.929 29.460 -0.083 0.000 1.147 57 W HN 0.543 nan 8.180 nan 0.000 0.494 58 P HA -0.240 nan 4.420 nan 0.000 0.216 58 P C 1.641 179.012 177.300 0.118 0.000 1.150 58 P CA 3.105 66.290 63.100 0.142 0.000 0.843 58 P CB -0.624 31.140 31.700 0.106 0.000 0.787 59 T N -3.458 111.032 114.554 -0.107 0.000 2.977 59 T HA -0.095 4.254 4.350 -0.001 0.000 0.271 59 T C 1.510 176.311 174.700 0.168 0.000 1.105 59 T CA 1.007 63.100 62.100 -0.010 0.000 1.116 59 T CB -1.035 67.680 68.868 -0.255 0.000 0.878 59 T HN 0.085 nan 8.240 nan 0.000 0.509 60 L N 0.064 121.345 121.223 0.096 0.000 2.554 60 L HA 0.225 4.565 4.340 -0.001 0.000 0.225 60 L C 2.581 179.502 176.870 0.086 0.000 1.104 60 L CA -0.102 54.793 54.840 0.091 0.000 0.866 60 L CB -0.151 41.924 42.059 0.027 0.000 1.047 60 L HN 0.119 nan 8.230 nan 0.000 0.468 61 V N 0.758 120.746 119.914 0.123 0.000 2.282 61 V HA -0.352 3.768 4.120 -0.001 0.000 0.249 61 V C 2.786 178.938 176.094 0.096 0.000 1.057 61 V CA 2.806 65.155 62.300 0.082 0.000 1.032 61 V CB -0.985 30.924 31.823 0.144 0.000 0.645 61 V HN 0.681 nan 8.190 nan 0.000 0.447 62 T N -3.522 111.137 114.554 0.175 0.000 2.867 62 T HA -0.176 4.174 4.350 -0.001 0.000 0.268 62 T C 1.728 176.534 174.700 0.178 0.000 1.057 62 T CA 1.849 64.064 62.100 0.191 0.000 1.136 62 T CB -0.546 68.505 68.868 0.306 0.000 0.874 62 T HN 0.469 nan 8.240 nan 0.000 0.466 63 T N 1.786 116.434 114.554 0.158 0.000 2.812 63 T HA 0.280 4.630 4.350 -0.001 0.000 0.264 63 T C 0.947 175.691 174.700 0.072 0.000 1.042 63 T CA 0.436 62.605 62.100 0.116 0.000 1.140 63 T CB -0.313 68.615 68.868 0.101 0.000 0.870 63 T HN 0.291 nan 8.240 nan 0.000 0.445 69 Q N 0.420 120.035 119.800 -0.309 0.000 2.508 69 Q HA -0.104 4.235 4.340 -0.001 0.000 0.214 69 Q C 2.089 177.691 176.000 -0.663 0.000 0.979 69 Q CA 1.804 57.218 55.803 -0.647 0.000 0.911 69 Q CB -0.092 27.886 28.738 -1.268 0.000 0.969 69 Q HN 1.126 nan 8.270 nan 0.000 0.504 70 C N -1.598 117.407 119.300 -0.492 0.000 2.437 70 C HA 0.007 4.466 4.460 -0.001 0.000 0.283 70 C C 1.586 176.089 174.990 -0.812 0.000 1.424 70 C CA -0.330 58.332 59.018 -0.594 0.000 1.782 70 C CB -1.272 26.058 27.740 -0.683 0.000 1.833 70 C HN 0.247 nan 8.230 nan 0.000 0.532 71 F N 2.301 122.101 119.950 -0.250 0.000 2.773 71 F HA 0.226 4.752 4.527 -0.001 0.000 0.304 71 F C 1.436 177.181 175.800 -0.091 0.000 1.129 71 F CA -0.049 57.883 58.000 -0.114 0.000 1.378 71 F CB -0.478 38.514 39.000 -0.013 0.000 1.095 71 F HN 0.069 nan 8.300 nan 0.000 0.565 72 S N 0.526 116.210 115.700 -0.027 0.000 2.592 72 S HA 0.320 4.790 4.470 -0.001 0.000 0.271 72 S C 0.522 175.141 174.600 0.031 0.000 1.326 72 S CA -0.716 57.487 58.200 0.004 0.000 1.024 72 S CB 1.492 64.666 63.200 -0.043 0.000 0.921 72 S HN 0.281 nan 8.310 nan 0.000 0.527 76 D N -0.194 120.246 120.400 0.066 0.000 2.133 76 D HA -0.252 4.388 4.640 -0.001 0.000 0.195 76 D C 1.402 177.738 176.300 0.059 0.000 0.997 76 D CA 1.767 55.805 54.000 0.063 0.000 0.840 76 D CB 0.143 40.998 40.800 0.092 0.000 0.947 76 D HN 0.615 nan 8.370 nan 0.000 0.452 77 H N -0.774 118.311 119.070 0.025 0.000 2.563 77 H HA 0.060 4.615 4.556 -0.001 0.000 0.272 77 H C 0.984 176.346 175.328 0.055 0.000 1.005 77 H CA 0.470 56.536 56.048 0.031 0.000 1.171 77 H CB -0.362 29.419 29.762 0.032 0.000 1.351 77 H HN 0.330 nan 8.280 nan 0.000 0.602 78 M N 0.353 119.752 119.600 -0.336 0.000 2.412 78 M HA 0.143 4.622 4.480 -0.001 0.000 0.315 78 M C 1.127 177.360 176.300 -0.110 0.000 1.092 78 M CA -0.304 54.898 55.300 -0.163 0.000 0.974 78 M CB 0.749 33.176 32.600 -0.288 0.000 1.437 78 M HN -0.118 nan 8.290 nan 0.000 0.524 79 K N 1.006 121.338 120.400 -0.113 0.000 2.113 79 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 79 K C 1.235 177.739 176.600 -0.159 0.000 1.047 79 K CA 1.509 57.735 56.287 -0.102 0.000 0.928 79 K CB -0.230 32.232 32.500 -0.063 0.000 0.716 79 K HN 0.537 nan 8.250 nan 0.000 0.446 80 Q N -0.286 119.348 119.800 -0.278 0.000 2.415 80 Q HA -0.031 4.309 4.340 -0.001 0.000 0.206 80 Q C 0.639 176.319 176.000 -0.533 0.000 0.946 80 Q CA 0.286 55.868 55.803 -0.370 0.000 0.951 80 Q CB 0.189 28.703 28.738 -0.372 0.000 1.026 80 Q HN 0.381 nan 8.270 nan 0.000 0.510 81 H N -0.926 118.063 119.070 -0.134 0.000 2.755 81 H HA 0.095 4.650 4.556 -0.001 0.000 0.273 81 H C -0.223 175.018 175.328 -0.145 0.000 1.055 81 H CA -0.007 55.923 56.048 -0.197 0.000 1.191 81 H CB 0.628 30.135 29.762 -0.425 0.000 1.536 81 H HN 0.112 nan 8.280 nan 0.000 0.529 82 D N 1.024 121.406 120.400 -0.030 0.000 2.483 82 D HA -0.054 4.585 4.640 -0.001 0.000 0.220 82 D C 1.041 177.339 176.300 -0.003 0.000 1.173 82 D CA -0.454 53.565 54.000 0.033 0.000 0.964 82 D CB -0.334 40.469 40.800 0.005 0.000 1.046 82 D HN 0.079 nan 8.370 nan 0.000 0.517 83 F N 3.587 123.415 119.950 -0.203 0.000 2.102 83 F HA -0.167 4.360 4.527 -0.001 0.000 0.298 83 F C 1.263 176.912 175.800 -0.251 0.000 1.105 83 F CA 1.382 59.208 58.000 -0.290 0.000 1.239 83 F CB -0.239 38.477 39.000 -0.474 0.000 0.991 83 F HN 0.206 nan 8.300 nan 0.000 0.474 84 F N 1.224 121.176 119.950 0.003 0.000 2.065 84 F HA -0.218 4.308 4.527 -0.001 0.000 0.298 84 F C 2.402 178.023 175.800 -0.298 0.000 1.112 84 F CA 2.024 59.935 58.000 -0.148 0.000 1.212 84 F CB -1.200 37.774 39.000 -0.043 0.000 0.975 84 F HN -0.108 nan 8.300 nan 0.000 0.476 85 K N 0.178 120.510 120.400 -0.113 0.000 2.217 85 K HA -0.091 4.228 4.320 -0.001 0.000 0.202 85 K C 2.264 178.823 176.600 -0.067 0.000 1.051 85 K CA 1.305 57.506 56.287 -0.143 0.000 0.952 85 K CB -0.378 32.000 32.500 -0.203 0.000 0.736 85 K HN 0.340 nan 8.250 nan 0.000 0.453 86 S N 0.983 116.580 115.700 -0.172 0.000 2.419 86 S HA -0.100 4.369 4.470 -0.001 0.000 0.233 86 S C 2.088 176.571 174.600 -0.195 0.000 1.016 86 S CA 0.979 59.078 58.200 -0.169 0.000 0.974 86 S CB -0.153 62.931 63.200 -0.192 0.000 0.786 86 S HN 0.263 nan 8.310 nan 0.000 0.492 87 A N 0.973 123.597 122.820 -0.327 0.000 2.238 87 A HA 0.405 4.724 4.320 -0.001 0.000 0.208 87 A C 0.961 178.511 177.584 -0.058 0.000 1.177 87 A CA 0.096 51.982 52.037 -0.252 0.000 0.804 87 A CB -0.354 18.390 19.000 -0.428 0.000 0.823 87 A HN 0.476 nan 8.150 nan 0.000 0.482 88 M N -0.072 119.546 119.600 0.031 0.000 2.291 88 M HA 0.236 4.715 4.480 -0.001 0.000 0.324 88 M C -1.736 174.621 176.300 0.096 0.000 1.148 88 M CA -2.459 52.946 55.300 0.175 0.000 1.104 88 M CB 0.301 33.151 32.600 0.417 0.000 1.483 88 M HN -0.059 nan 8.290 nan 0.000 0.467 89 P HA 0.013 nan 4.420 nan 0.000 0.245 89 P C 0.279 177.700 177.300 0.202 0.000 1.206 89 P CA 0.861 64.085 63.100 0.207 0.000 0.781 89 P CB 0.185 31.883 31.700 -0.003 0.000 0.994 90 E N 0.405 120.668 120.200 0.106 0.000 2.265 90 E HA 0.143 4.492 4.350 -0.001 0.000 0.196 90 E C 1.361 178.016 176.600 0.091 0.000 0.996 90 E CA 0.965 57.415 56.400 0.083 0.000 0.832 90 E CB -0.762 28.967 29.700 0.048 0.000 0.756 90 E HN 0.305 nan 8.360 nan 0.000 0.491 94 Q N 2.812 122.689 119.800 0.127 0.000 2.310 94 Q HA 0.695 5.034 4.340 -0.001 0.000 0.270 94 Q C -1.132 174.922 176.000 0.090 0.000 1.025 94 Q CA -0.511 55.372 55.803 0.133 0.000 0.772 94 Q CB 2.240 31.076 28.738 0.163 0.000 1.253 94 Q HN 0.798 nan 8.270 nan 0.000 0.450 95 E N 2.957 123.200 120.200 0.071 0.000 2.277 95 E HA 0.647 4.996 4.350 -0.001 0.000 0.266 95 E C -0.978 175.640 176.600 0.029 0.000 0.901 95 E CA -0.924 55.500 56.400 0.040 0.000 0.782 95 E CB 2.247 31.961 29.700 0.024 0.000 1.228 95 E HN 0.462 nan 8.360 nan 0.000 0.424 96 R N 0.429 120.925 120.500 -0.007 0.000 2.734 96 R HA 0.517 4.857 4.340 -0.001 0.000 0.271 96 R C -1.272 174.950 176.300 -0.130 0.000 1.021 96 R CA -0.827 55.242 56.100 -0.051 0.000 0.893 96 R CB 2.469 32.744 30.300 -0.042 0.000 1.244 96 R HN 0.403 nan 8.270 nan 0.000 0.464 97 T N 1.731 116.152 114.554 -0.222 0.000 2.881 97 T HA 0.536 4.886 4.350 -0.001 0.000 0.290 97 T C -0.576 173.781 174.700 -0.572 0.000 1.000 97 T CA -0.487 61.371 62.100 -0.405 0.000 0.978 97 T CB 1.120 69.720 68.868 -0.447 0.000 0.997 97 T HN 0.295 nan 8.240 nan 0.000 0.443 98 I N 3.585 123.760 120.570 -0.658 0.000 2.382 98 I HA 0.390 4.559 4.170 -0.001 0.000 0.285 98 I C -0.951 174.712 176.117 -0.755 0.000 1.007 98 I CA -0.679 60.151 61.300 -0.783 0.000 1.142 98 I CB 0.965 38.479 38.000 -0.810 0.000 1.289 98 I HN 0.553 nan 8.210 nan 0.000 0.453 99 F N 6.265 125.938 119.950 -0.461 0.000 2.390 99 F HA 0.356 4.882 4.527 -0.001 0.000 0.361 99 F C 0.011 175.562 175.800 -0.416 0.000 1.124 99 F CA -0.381 57.420 58.000 -0.332 0.000 1.149 99 F CB 0.210 39.082 39.000 -0.213 0.000 1.160 99 F HN 0.229 nan 8.300 nan 0.000 0.501 100 F N 3.261 123.248 119.950 0.063 0.000 2.444 100 F HA 0.196 4.723 4.527 -0.001 0.000 0.360 100 F C 0.830 176.663 175.800 0.056 0.000 1.106 100 F CA -0.669 57.382 58.000 0.086 0.000 1.170 100 F CB 0.577 39.656 39.000 0.131 0.000 1.113 100 F HN 0.352 nan 8.300 nan 0.000 0.521 101 K N 3.934 124.424 120.400 0.151 0.000 2.484 101 K HA -0.074 4.245 4.320 -0.001 0.000 0.280 101 K C 0.105 176.765 176.600 0.100 0.000 1.013 101 K CA 0.360 56.702 56.287 0.092 0.000 1.029 101 K CB 0.208 32.747 32.500 0.065 0.000 0.902 101 K HN 0.714 nan 8.250 nan 0.000 0.481 102 D N 1.732 122.165 120.400 0.054 0.000 2.945 102 D HA -0.209 4.431 4.640 -0.001 0.000 0.225 102 D C -0.396 175.926 176.300 0.037 0.000 1.158 102 D CA 1.360 55.383 54.000 0.037 0.000 0.805 102 D CB -0.560 40.264 40.800 0.041 0.000 1.098 102 D HN 0.710 nan 8.370 nan 0.000 0.426 103 D N -2.099 118.318 120.400 0.028 0.000 3.309 103 D HA 0.510 5.150 4.640 -0.001 0.000 0.335 103 D C 0.576 176.732 176.300 -0.240 0.000 1.393 103 D CA 0.299 54.276 54.000 -0.038 0.000 0.963 103 D CB 0.404 41.247 40.800 0.071 0.000 1.431 103 D HN 0.008 nan 8.370 nan 0.000 0.583 104 G N -0.783 107.551 108.800 -0.776 0.000 2.535 104 G HA2 0.503 4.462 3.960 -0.001 0.000 0.282 104 G HA3 0.503 4.462 3.960 -0.001 0.000 0.282 104 G C -0.178 174.199 174.900 -0.872 0.000 1.350 104 G CA -0.008 44.294 45.100 -1.329 0.000 1.039 104 G HN 0.693 nan 8.290 nan 0.000 0.509 108 T N -0.451 114.082 114.554 -0.035 0.000 2.907 108 T HA 0.670 5.019 4.350 -0.001 0.000 0.292 108 T C -0.858 173.843 174.700 0.003 0.000 1.043 108 T CA -1.013 61.083 62.100 -0.007 0.000 1.003 108 T CB 2.247 71.123 68.868 0.014 0.000 1.084 108 T HN 0.549 nan 8.240 nan 0.000 0.483 109 R N 0.871 121.378 120.500 0.011 0.000 2.538 109 R HA 0.715 5.055 4.340 -0.001 0.000 0.292 109 R C -1.613 174.707 176.300 0.033 0.000 1.008 109 R CA -0.568 55.545 56.100 0.023 0.000 0.896 109 R CB 1.575 31.884 30.300 0.014 0.000 1.187 109 R HN 1.068 nan 8.270 nan 0.000 0.440 110 A N 3.309 126.161 122.820 0.052 0.000 2.566 110 A HA 0.600 4.920 4.320 -0.001 0.000 0.292 110 A C -1.455 176.172 177.584 0.072 0.000 1.112 110 A CA -0.734 51.339 52.037 0.060 0.000 0.707 110 A CB 2.036 21.079 19.000 0.072 0.000 1.302 110 A HN 0.737 nan 8.150 nan 0.000 0.409 111 E N 0.016 120.258 120.200 0.069 0.000 2.246 111 E HA 0.477 4.827 4.350 -0.001 0.000 0.266 111 E C -1.521 175.123 176.600 0.074 0.000 0.880 111 E CA -0.644 55.801 56.400 0.075 0.000 0.762 111 E CB 2.355 32.092 29.700 0.062 0.000 1.180 111 E HN 0.719 nan 8.360 nan 0.000 0.416 112 V N 2.719 122.683 119.914 0.083 0.000 2.487 112 V HA 0.790 4.910 4.120 -0.001 0.000 0.298 112 V C -1.086 175.035 176.094 0.046 0.000 1.028 112 V CA -0.219 62.119 62.300 0.063 0.000 0.860 112 V CB 1.078 32.947 31.823 0.076 0.000 0.991 112 V HN 0.777 nan 8.190 nan 0.000 0.427 113 K N 4.292 124.695 120.400 0.005 0.000 2.615 113 K HA 0.552 4.871 4.320 -0.001 0.000 0.291 113 K C -1.677 174.896 176.600 -0.046 0.000 1.017 113 K CA -0.904 55.396 56.287 0.021 0.000 0.882 113 K CB 1.195 33.745 32.500 0.083 0.000 1.522 113 K HN 0.422 nan 8.250 nan 0.000 0.412 114 F N 1.272 121.247 119.950 0.042 0.000 2.389 114 F HA 0.294 4.820 4.527 -0.001 0.000 0.337 114 F C 0.261 176.073 175.800 0.019 0.000 1.112 114 F CA 0.146 58.158 58.000 0.020 0.000 1.192 114 F CB 1.158 40.145 39.000 -0.022 0.000 1.185 114 F HN 0.330 nan 8.300 nan 0.000 0.552 115 E N 2.376 122.702 120.200 0.211 0.000 2.402 115 E HA 0.385 4.734 4.350 -0.001 0.000 0.244 115 E C 0.519 177.200 176.600 0.135 0.000 0.945 115 E CA -0.028 56.449 56.400 0.129 0.000 0.774 115 E CB 1.220 30.968 29.700 0.080 0.000 1.296 115 E HN 0.801 nan 8.360 nan 0.000 0.414 116 G N 4.628 113.495 108.800 0.111 0.000 2.527 116 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.268 116 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.268 116 G C 0.329 175.292 174.900 0.106 0.000 1.175 116 G CA 0.495 45.639 45.100 0.072 0.000 0.962 116 G HN 0.587 nan 8.290 nan 0.000 0.560 117 D N 0.002 120.459 120.400 0.094 0.000 2.342 117 D HA 0.367 5.006 4.640 -0.001 0.000 0.221 117 D C 0.830 177.293 176.300 0.271 0.000 1.101 117 D CA 0.854 54.928 54.000 0.123 0.000 0.837 117 D CB 0.106 40.925 40.800 0.031 0.000 0.938 117 D HN 0.479 nan 8.370 nan 0.000 0.508 118 T N 1.412 116.115 114.554 0.249 0.000 2.767 118 T HA 0.239 4.589 4.350 -0.001 0.000 0.284 118 T C -0.275 174.450 174.700 0.041 0.000 0.973 118 T CA -0.852 61.338 62.100 0.149 0.000 0.996 118 T CB 1.527 70.441 68.868 0.077 0.000 0.927 118 T HN 0.106 nan 8.240 nan 0.000 0.456 119 L N 5.659 126.807 121.223 -0.126 0.000 2.315 119 L HA 0.470 4.809 4.340 -0.001 0.000 0.283 119 L C -0.821 175.992 176.870 -0.094 0.000 1.089 119 L CA -0.102 54.506 54.840 -0.386 0.000 0.833 119 L CB 0.337 42.248 42.059 -0.246 0.000 1.170 119 L HN 0.394 nan 8.230 nan 0.000 0.442 120 V N 5.296 125.159 119.914 -0.086 0.000 2.513 120 V HA 0.401 4.520 4.120 -0.001 0.000 0.299 120 V C -0.056 176.057 176.094 0.031 0.000 1.035 120 V CA -0.880 61.422 62.300 0.003 0.000 0.889 120 V CB 1.891 33.725 31.823 0.018 0.000 0.988 120 V HN 0.786 nan 8.190 nan 0.000 0.440 121 N N 3.888 122.629 118.700 0.068 0.000 2.524 121 N HA 0.369 5.108 4.740 -0.001 0.000 0.261 121 N C -0.651 174.908 175.510 0.083 0.000 0.998 121 N CA -0.509 52.592 53.050 0.085 0.000 0.915 121 N CB 1.003 39.560 38.487 0.117 0.000 1.187 121 N HN 0.594 nan 8.380 nan 0.000 0.507 122 R N 3.417 123.957 120.500 0.067 0.000 2.255 122 R HA 0.526 4.865 4.340 -0.001 0.000 0.326 122 R C -0.448 175.882 176.300 0.050 0.000 0.986 122 R CA -0.553 55.581 56.100 0.056 0.000 0.847 122 R CB 0.988 31.315 30.300 0.044 0.000 1.111 122 R HN 0.500 nan 8.270 nan 0.000 0.452 123 I N 1.444 122.040 120.570 0.042 0.000 2.569 123 I HA 0.307 4.476 4.170 -0.001 0.000 0.296 123 I C -0.363 175.751 176.117 -0.006 0.000 1.028 123 I CA -0.695 60.621 61.300 0.028 0.000 1.082 123 I CB 2.378 40.401 38.000 0.038 0.000 1.264 123 I HN 0.400 nan 8.210 nan 0.000 0.429 124 E N 5.573 125.764 120.200 -0.014 0.000 2.199 124 E HA 0.645 4.995 4.350 -0.001 0.000 0.265 124 E C -1.363 175.211 176.600 -0.043 0.000 0.882 124 E CA -0.663 55.711 56.400 -0.044 0.000 0.759 124 E CB 2.886 32.568 29.700 -0.030 0.000 1.148 124 E HN 0.414 nan 8.360 nan 0.000 0.412 125 L N 2.965 124.140 121.223 -0.080 0.000 2.385 125 L HA 0.601 4.940 4.340 -0.001 0.000 0.273 125 L C -1.426 175.408 176.870 -0.061 0.000 0.990 125 L CA -0.750 54.057 54.840 -0.054 0.000 0.821 125 L CB 1.209 43.244 42.059 -0.040 0.000 1.279 125 L HN 0.309 nan 8.230 nan 0.000 0.412 126 K N 3.092 123.484 120.400 -0.013 0.000 2.426 126 K HA 0.776 5.095 4.320 -0.001 0.000 0.254 126 K C -0.847 175.796 176.600 0.071 0.000 0.936 126 K CA -0.353 55.938 56.287 0.007 0.000 0.801 126 K CB 2.093 34.591 32.500 -0.003 0.000 1.139 126 K HN 0.672 nan 8.250 nan 0.000 0.424 127 G N 4.666 113.542 108.800 0.126 0.000 2.530 127 G HA2 0.674 4.634 3.960 -0.001 0.000 0.316 127 G HA3 0.674 4.634 3.960 -0.001 0.000 0.316 127 G C -0.900 174.184 174.900 0.307 0.000 1.298 127 G CA -0.769 44.510 45.100 0.299 0.000 0.948 127 G HN 0.709 nan 8.290 nan 0.000 0.486 128 I N -1.306 119.430 120.570 0.278 0.000 3.074 128 I HA 0.639 4.808 4.170 -0.001 0.000 0.310 128 I C -0.530 175.588 176.117 0.002 0.000 1.153 128 I CA -1.008 60.384 61.300 0.152 0.000 0.993 128 I CB 2.616 40.648 38.000 0.054 0.000 1.237 128 I HN 0.452 nan 8.210 nan 0.000 0.443 129 D N 1.136 121.543 120.400 0.012 0.000 2.911 129 D HA -0.204 4.436 4.640 -0.001 0.000 0.227 129 D C -0.602 175.614 176.300 -0.141 0.000 1.164 129 D CA 1.153 55.114 54.000 -0.065 0.000 0.782 129 D CB -1.234 39.500 40.800 -0.110 0.000 1.094 129 D HN 0.419 nan 8.370 nan 0.000 0.425 130 F N 0.786 120.735 119.950 -0.002 0.000 2.389 130 F HA 0.214 4.741 4.527 -0.001 0.000 0.337 130 F C 1.635 177.418 175.800 -0.028 0.000 1.112 130 F CA -0.137 57.845 58.000 -0.030 0.000 1.192 130 F CB 0.715 39.666 39.000 -0.082 0.000 1.185 130 F HN -0.407 nan 8.300 nan 0.000 0.552 131 K N 2.629 123.111 120.400 0.136 0.000 2.322 131 K HA 0.053 4.372 4.320 -0.001 0.000 0.283 131 K C 0.974 177.608 176.600 0.057 0.000 1.042 131 K CA -0.147 56.181 56.287 0.069 0.000 0.958 131 K CB 0.750 33.275 32.500 0.042 0.000 0.984 131 K HN 0.672 nan 8.250 nan 0.000 0.473 132 E N 1.622 121.847 120.200 0.042 0.000 2.267 132 E HA -0.217 4.132 4.350 -0.001 0.000 0.197 132 E C 0.068 176.660 176.600 -0.013 0.000 0.998 132 E CA 1.261 57.672 56.400 0.019 0.000 0.830 132 E CB -0.069 29.652 29.700 0.035 0.000 0.751 132 E HN 0.574 nan 8.360 nan 0.000 0.491 133 D N 0.471 120.868 120.400 -0.004 0.000 2.538 133 D HA 0.173 4.812 4.640 -0.001 0.000 0.231 133 D C 0.646 176.938 176.300 -0.014 0.000 1.229 133 D CA -0.214 53.779 54.000 -0.013 0.000 0.828 133 D CB 0.038 40.837 40.800 -0.001 0.000 1.035 133 D HN 0.126 nan 8.370 nan 0.000 0.495 134 G N 0.237 109.028 108.800 -0.015 0.000 2.535 134 G HA2 0.046 4.005 3.960 -0.001 0.000 0.282 134 G HA3 0.046 4.005 3.960 -0.001 0.000 0.282 134 G C 0.918 175.794 174.900 -0.041 0.000 1.350 134 G CA -0.539 44.558 45.100 -0.005 0.000 1.039 134 G HN -0.029 nan 8.290 nan 0.000 0.509 135 N N -0.869 117.815 118.700 -0.026 0.000 2.223 135 N HA -0.096 4.643 4.740 -0.001 0.000 0.185 135 N C 2.000 177.414 175.510 -0.160 0.000 1.016 135 N CA 0.758 53.777 53.050 -0.052 0.000 0.863 135 N CB -0.126 38.364 38.487 0.005 0.000 0.983 135 N HN 0.320 nan 8.380 nan 0.000 0.429 136 I N 0.772 121.210 120.570 -0.219 0.000 2.272 136 I HA -0.056 4.113 4.170 -0.001 0.000 0.235 136 I C 2.185 177.960 176.117 -0.569 0.000 1.071 136 I CA 0.656 61.693 61.300 -0.440 0.000 1.374 136 I CB -0.706 36.963 38.000 -0.552 0.000 1.121 136 I HN -0.029 nan 8.210 nan 0.000 0.420 137 L N 0.269 121.218 121.223 -0.457 0.000 2.275 137 L HA -0.062 4.277 4.340 -0.001 0.000 0.215 137 L C 2.114 178.746 176.870 -0.396 0.000 1.119 137 L CA 1.108 55.655 54.840 -0.488 0.000 0.790 137 L CB -0.871 41.006 42.059 -0.303 0.000 0.919 137 L HN 0.424 nan 8.230 nan 0.000 0.443 138 G N -2.886 105.758 108.800 -0.261 0.000 2.985 138 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.209 138 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.209 138 G C 0.329 175.199 174.900 -0.051 0.000 1.165 138 G CA -0.266 44.761 45.100 -0.121 0.000 0.776 138 G HN 0.521 nan 8.290 nan 0.000 0.541 139 H N -0.261 118.716 119.070 -0.154 0.000 2.677 139 H HA -0.112 4.444 4.556 -0.001 0.000 0.321 139 H C 0.681 175.955 175.328 -0.089 0.000 1.171 139 H CA 1.291 57.254 56.048 -0.141 0.000 1.139 139 H CB -1.200 28.481 29.762 -0.136 0.000 1.515 139 H HN 0.496 nan 8.280 nan 0.000 0.423 140 K N 0.601 120.996 120.400 -0.009 0.000 2.399 140 K HA 0.273 4.593 4.320 -0.001 0.000 0.204 140 K C 0.723 177.331 176.600 0.012 0.000 1.023 140 K CA -0.031 56.261 56.287 0.008 0.000 1.127 140 K CB 1.082 33.583 32.500 0.001 0.000 0.856 140 K HN 0.157 nan 8.250 nan 0.000 0.514 141 L N 1.990 123.212 121.223 -0.002 0.000 2.289 141 L HA 0.243 4.583 4.340 -0.001 0.000 0.285 141 L C 0.564 177.457 176.870 0.037 0.000 1.049 141 L CA -0.570 54.279 54.840 0.015 0.000 0.804 141 L CB 0.985 43.017 42.059 -0.045 0.000 1.195 141 L HN 0.102 nan 8.230 nan 0.000 0.428 147 S N -0.060 115.367 115.700 -0.454 0.000 2.508 147 S HA 0.623 5.092 4.470 -0.001 0.000 0.284 147 S C -0.852 173.442 174.600 -0.511 0.000 1.192 147 S CA -0.421 57.573 58.200 -0.343 0.000 1.070 147 S CB 0.585 63.700 63.200 -0.142 0.000 1.004 147 S HN 0.446 nan 8.310 nan 0.000 0.493 148 H N 0.769 119.818 119.070 -0.034 0.000 2.931 148 H HA 0.508 5.064 4.556 -0.001 0.000 0.331 148 H C -0.888 174.395 175.328 -0.075 0.000 1.273 148 H CA -0.989 55.032 56.048 -0.045 0.000 1.171 148 H CB 1.116 30.845 29.762 -0.054 0.000 1.898 148 H HN 0.532 nan 8.280 nan 0.000 0.562 149 N N 0.024 118.774 118.700 0.082 0.000 2.399 149 N HA 0.474 5.213 4.740 -0.001 0.000 0.280 149 N C -1.262 174.210 175.510 -0.063 0.000 1.008 149 N CA -0.474 52.573 53.050 -0.005 0.000 0.894 149 N CB 2.274 40.774 38.487 0.021 0.000 1.273 149 N HN 0.105 nan 8.380 nan 0.000 0.486 153 M N 3.810 123.361 119.600 -0.082 0.000 2.550 153 M HA 0.753 5.232 4.480 -0.001 0.000 0.292 153 M C -0.262 176.001 176.300 -0.060 0.000 1.221 153 M CA -0.673 54.602 55.300 -0.042 0.000 0.873 153 M CB 2.321 34.902 32.600 -0.031 0.000 1.727 153 M HN 0.632 nan 8.290 nan 0.000 0.459 154 A N 0.835 123.636 122.820 -0.031 0.000 2.407 154 A HA 0.398 4.717 4.320 -0.001 0.000 0.248 154 A C -0.602 176.947 177.584 -0.058 0.000 1.082 154 A CA 0.046 52.053 52.037 -0.050 0.000 0.785 154 A CB 0.122 19.120 19.000 -0.003 0.000 1.020 154 A HN 0.797 nan 8.150 nan 0.000 0.489 155 D N 1.104 121.456 120.400 -0.081 0.000 2.443 155 D HA 0.237 4.877 4.640 -0.001 0.000 0.281 155 D C 0.714 176.990 176.300 -0.041 0.000 1.210 155 D CA -0.320 53.644 54.000 -0.060 0.000 0.875 155 D CB 0.288 41.041 40.800 -0.078 0.000 1.125 155 D HN 0.514 nan 8.370 nan 0.000 0.503 156 K N 0.712 121.101 120.400 -0.019 0.000 2.103 156 K HA -0.202 4.117 4.320 -0.001 0.000 0.207 156 K C 1.718 178.318 176.600 0.001 0.000 1.048 156 K CA 1.016 57.302 56.287 -0.003 0.000 0.930 156 K CB 0.230 32.733 32.500 0.005 0.000 0.716 156 K HN 0.402 nan 8.250 nan 0.000 0.444 157 Q N 0.861 120.659 119.800 -0.004 0.000 2.170 157 Q HA -0.152 4.187 4.340 -0.001 0.000 0.203 157 Q C 1.233 177.234 176.000 0.002 0.000 0.976 157 Q CA 1.320 57.123 55.803 0.000 0.000 0.858 157 Q CB 0.317 29.053 28.738 -0.002 0.000 0.907 157 Q HN 0.025 nan 8.270 nan 0.000 0.433 158 K N 0.346 120.743 120.400 -0.004 0.000 2.374 158 K HA 0.018 4.337 4.320 -0.001 0.000 0.196 158 K C 0.146 176.753 176.600 0.011 0.000 1.023 158 K CA 0.355 56.641 56.287 -0.001 0.000 1.103 158 K CB 0.207 32.697 32.500 -0.016 0.000 0.848 158 K HN 0.280 nan 8.250 nan 0.000 0.528 159 N N 0.465 119.173 118.700 0.012 0.000 2.738 159 N HA -0.186 4.553 4.740 -0.001 0.000 0.249 159 N C -0.258 175.289 175.510 0.062 0.000 1.047 159 N CA 0.999 54.075 53.050 0.043 0.000 0.707 159 N CB -0.915 37.608 38.487 0.060 0.000 0.937 159 N HN 0.405 nan 8.380 nan 0.000 0.545 160 G N -0.782 107.985 108.800 -0.054 0.000 2.793 160 G HA2 0.673 4.633 3.960 -0.001 0.000 0.248 160 G HA3 0.673 4.633 3.960 -0.001 0.000 0.248 160 G C -0.896 173.732 174.900 -0.454 0.000 1.198 160 G CA -0.291 44.638 45.100 -0.286 0.000 0.865 160 G HN 0.780 nan 8.290 nan 0.000 0.534 161 I N -2.473 117.741 120.570 -0.594 0.000 2.894 161 I HA 0.730 4.900 4.170 -0.001 0.000 0.302 161 I C -1.202 174.770 176.117 -0.242 0.000 1.188 161 I CA -1.160 59.885 61.300 -0.425 0.000 1.014 161 I CB 2.626 40.264 38.000 -0.604 0.000 1.242 161 I HN 0.224 nan 8.210 nan 0.000 0.430 162 K N 3.203 123.521 120.400 -0.136 0.000 2.164 162 K HA 0.807 5.126 4.320 -0.001 0.000 0.258 162 K C -1.347 175.237 176.600 -0.027 0.000 0.951 162 K CA -0.910 55.340 56.287 -0.062 0.000 0.844 162 K CB 2.855 35.332 32.500 -0.039 0.000 1.099 162 K HN 0.472 nan 8.250 nan 0.000 0.435 163 V N 2.645 122.581 119.914 0.036 0.000 2.760 163 V HA 0.409 4.528 4.120 -0.001 0.000 0.309 163 V C -0.912 175.278 176.094 0.161 0.000 1.077 163 V CA -1.049 61.320 62.300 0.115 0.000 0.910 163 V CB 2.120 34.066 31.823 0.205 0.000 1.008 163 V HN 0.804 nan 8.190 nan 0.000 0.424 164 N N 3.585 122.410 118.700 0.209 0.000 2.277 164 N HA 0.817 5.557 4.740 -0.001 0.000 0.286 164 N C -1.216 174.500 175.510 0.343 0.000 1.140 164 N CA -0.294 52.852 53.050 0.161 0.000 0.799 164 N CB 3.032 41.556 38.487 0.062 0.000 1.596 164 N HN 0.666 nan 8.380 nan 0.000 0.473 165 F N -1.787 118.157 119.950 -0.011 0.000 2.842 165 F HA 0.501 5.027 4.527 -0.001 0.000 0.319 165 F C -1.540 174.220 175.800 -0.067 0.000 1.159 165 F CA -1.130 56.835 58.000 -0.059 0.000 0.902 165 F CB 1.158 40.086 39.000 -0.121 0.000 1.311 165 F HN 0.047 nan 8.300 nan 0.000 0.453 166 K N 2.164 122.604 120.400 0.067 0.000 2.323 166 K HA 0.633 4.952 4.320 -0.001 0.000 0.259 166 K C -1.358 175.185 176.600 -0.096 0.000 0.947 166 K CA -0.792 55.472 56.287 -0.039 0.000 0.819 166 K CB 2.236 34.744 32.500 0.013 0.000 1.109 166 K HN 0.448 nan 8.250 nan 0.000 0.429 167 I N 3.026 123.454 120.570 -0.236 0.000 2.392 167 I HA 0.319 4.489 4.170 -0.001 0.000 0.295 167 I C 0.055 176.058 176.117 -0.190 0.000 0.985 167 I CA -0.676 60.360 61.300 -0.440 0.000 1.221 167 I CB 1.464 39.139 38.000 -0.542 0.000 1.366 167 I HN 0.470 nan 8.210 nan 0.000 0.467 168 R N 5.037 125.545 120.500 0.012 0.000 2.310 168 R HA 0.371 4.710 4.340 -0.001 0.000 0.324 168 R C -0.715 175.603 176.300 0.029 0.000 0.955 168 R CA -0.641 55.482 56.100 0.038 0.000 0.830 168 R CB 1.151 31.514 30.300 0.104 0.000 1.154 168 R HN 0.485 nan 8.270 nan 0.000 0.458 169 H N 1.993 121.175 119.070 0.187 0.000 2.527 169 H HA 0.150 4.705 4.556 -0.001 0.000 0.321 169 H C -0.223 175.180 175.328 0.126 0.000 1.087 169 H CA -0.439 55.711 56.048 0.171 0.000 1.337 169 H CB 1.094 30.971 29.762 0.192 0.000 1.440 169 H HN 0.509 nan 8.280 nan 0.000 0.490 170 N N 3.107 121.941 118.700 0.223 0.000 2.497 170 N HA 0.130 4.870 4.740 -0.001 0.000 0.268 170 N C 0.024 175.609 175.510 0.125 0.000 1.171 170 N CA -0.159 52.976 53.050 0.142 0.000 0.948 170 N CB 1.140 39.690 38.487 0.105 0.000 1.069 170 N HN 0.358 nan 8.380 nan 0.000 0.460 171 I N 1.526 122.156 120.570 0.099 0.000 2.488 171 I HA 0.010 4.179 4.170 -0.001 0.000 0.299 171 I C 1.813 177.964 176.117 0.056 0.000 0.984 171 I CA -0.436 60.908 61.300 0.074 0.000 1.250 171 I CB 1.405 39.447 38.000 0.070 0.000 1.389 171 I HN 0.685 nan 8.210 nan 0.000 0.488 172 E N 2.805 123.031 120.200 0.043 0.000 2.401 172 E HA -0.226 4.124 4.350 -0.001 0.000 0.199 172 E C 0.375 176.993 176.600 0.030 0.000 1.023 172 E CA 0.979 57.400 56.400 0.035 0.000 0.859 172 E CB -0.207 29.509 29.700 0.028 0.000 0.780 172 E HN 0.732 nan 8.360 nan 0.000 0.523 173 D N -0.153 120.266 120.400 0.031 0.000 2.342 173 D HA 0.096 4.736 4.640 -0.001 0.000 0.221 173 D C 1.291 177.609 176.300 0.029 0.000 1.101 173 D CA 0.395 54.411 54.000 0.027 0.000 0.837 173 D CB 0.369 41.184 40.800 0.025 0.000 0.938 173 D HN 0.312 nan 8.370 nan 0.000 0.508 174 G N -0.429 108.391 108.800 0.034 0.000 2.225 174 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.254 174 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.254 174 G C 0.524 175.448 174.900 0.040 0.000 0.988 174 G CA 0.426 45.547 45.100 0.035 0.000 0.625 174 G HN 0.615 nan 8.290 nan 0.000 0.527 175 S N -1.388 114.338 115.700 0.044 0.000 2.598 175 S HA 0.730 5.199 4.470 -0.001 0.000 0.267 175 S C 0.261 174.901 174.600 0.066 0.000 1.189 175 S CA 0.437 58.667 58.200 0.050 0.000 1.010 175 S CB 1.234 64.462 63.200 0.047 0.000 1.084 175 S HN 0.993 nan 8.310 nan 0.000 0.541 176 V N 1.779 121.738 119.914 0.075 0.000 2.760 176 V HA 0.447 4.566 4.120 -0.001 0.000 0.309 176 V C -1.110 175.057 176.094 0.122 0.000 1.077 176 V CA -0.702 61.658 62.300 0.100 0.000 0.910 176 V CB 1.851 33.726 31.823 0.086 0.000 1.008 176 V HN 0.814 nan 8.190 nan 0.000 0.424 177 Q N 3.743 123.650 119.800 0.179 0.000 2.400 177 Q HA 0.484 4.823 4.340 -0.001 0.000 0.255 177 Q C -1.119 175.029 176.000 0.246 0.000 1.008 177 Q CA -0.030 55.913 55.803 0.232 0.000 0.841 177 Q CB 1.301 30.219 28.738 0.300 0.000 1.220 177 Q HN 0.761 nan 8.270 nan 0.000 0.474 178 L N 2.869 124.191 121.223 0.165 0.000 2.380 178 L HA 0.674 5.013 4.340 -0.001 0.000 0.273 178 L C -0.795 176.111 176.870 0.060 0.000 1.138 178 L CA -0.314 54.579 54.840 0.089 0.000 0.832 178 L CB 0.766 42.854 42.059 0.049 0.000 1.124 178 L HN 0.850 nan 8.230 nan 0.000 0.454 179 A N 4.713 127.504 122.820 -0.048 0.000 2.545 179 A HA 0.314 4.634 4.320 -0.001 0.000 0.300 179 A C -0.848 176.644 177.584 -0.154 0.000 1.252 179 A CA -0.726 51.145 52.037 -0.277 0.000 0.753 179 A CB 0.344 19.197 19.000 -0.245 0.000 1.144 179 A HN 0.687 nan 8.150 nan 0.000 0.457 180 D N 2.079 122.384 120.400 -0.158 0.000 2.343 180 D HA 0.287 4.926 4.640 -0.001 0.000 0.255 180 D C -0.072 176.132 176.300 -0.159 0.000 1.187 180 D CA 0.831 54.786 54.000 -0.075 0.000 0.875 180 D CB 0.710 41.504 40.800 -0.009 0.000 1.136 180 D HN 0.612 nan 8.370 nan 0.000 0.469 184 Q N 2.480 122.302 119.800 0.037 0.000 2.347 184 Q HA 0.573 4.912 4.340 -0.001 0.000 0.271 184 Q C -1.708 174.303 176.000 0.018 0.000 1.064 184 Q CA -0.594 55.210 55.803 0.002 0.000 0.800 184 Q CB 1.775 30.511 28.738 -0.003 0.000 1.304 184 Q HN 0.686 nan 8.270 nan 0.000 0.438 185 N N 0.980 119.651 118.700 -0.048 0.000 2.249 185 N HA 0.564 5.304 4.740 -0.001 0.000 0.296 185 N C -1.738 173.747 175.510 -0.043 0.000 1.051 185 N CA -0.409 52.642 53.050 0.002 0.000 0.815 185 N CB 2.305 40.785 38.487 -0.012 0.000 1.487 185 N HN 0.548 nan 8.380 nan 0.000 0.475 186 T N -1.750 112.894 114.554 0.149 0.000 2.933 186 T HA 0.582 4.932 4.350 -0.001 0.000 0.305 186 T C -3.090 171.784 174.700 0.290 0.000 1.092 186 T CA -1.872 60.347 62.100 0.199 0.000 1.008 186 T CB 2.152 71.078 68.868 0.096 0.000 1.102 186 T HN 0.156 nan 8.240 nan 0.000 0.469 187 P HA 0.297 nan 4.420 nan 0.000 0.269 187 P C 0.438 177.802 177.300 0.105 0.000 1.209 187 P CA -0.465 62.731 63.100 0.160 0.000 0.776 187 P CB 1.165 32.924 31.700 0.098 0.000 0.876 188 I N 0.561 121.178 120.570 0.077 0.000 2.494 188 I HA 0.042 4.211 4.170 -0.001 0.000 0.250 188 I C 1.720 177.866 176.117 0.048 0.000 1.112 188 I CA 0.661 62.000 61.300 0.064 0.000 1.438 188 I CB -0.650 37.388 38.000 0.063 0.000 1.111 188 I HN 0.426 nan 8.210 nan 0.000 0.431 189 G N 1.126 109.949 108.800 0.039 0.000 2.651 189 G HA2 0.074 4.033 3.960 -0.001 0.000 0.260 189 G HA3 0.074 4.033 3.960 -0.001 0.000 0.260 189 G C -0.201 174.715 174.900 0.027 0.000 1.216 189 G CA 0.010 45.127 45.100 0.028 0.000 0.913 189 G HN 0.425 nan 8.290 nan 0.000 0.535 190 D N -1.491 118.922 120.400 0.021 0.000 2.440 190 D HA 0.233 4.873 4.640 -0.001 0.000 0.216 190 D C 1.147 177.456 176.300 0.014 0.000 1.150 190 D CA -0.042 53.970 54.000 0.021 0.000 0.832 190 D CB 0.131 40.943 40.800 0.020 0.000 0.992 190 D HN 0.537 nan 8.370 nan 0.000 0.502 191 G N 1.264 110.068 108.800 0.007 0.000 2.606 191 G HA2 0.429 4.388 3.960 -0.001 0.000 0.252 191 G HA3 0.429 4.388 3.960 -0.001 0.000 0.252 191 G C -2.104 172.795 174.900 -0.002 0.000 1.206 191 G CA -1.116 43.984 45.100 -0.000 0.000 0.861 191 G HN 0.044 nan 8.290 nan 0.000 0.561 192 P HA 0.270 nan 4.420 nan 0.000 0.271 192 P C -0.228 177.059 177.300 -0.023 0.000 1.216 192 P CA -0.080 63.017 63.100 -0.005 0.000 0.776 192 P CB 1.332 33.029 31.700 -0.005 0.000 0.881 193 V N 0.580 120.488 119.914 -0.010 0.000 2.864 193 V HA 0.450 4.569 4.120 -0.001 0.000 0.314 193 V C -0.381 175.721 176.094 0.014 0.000 1.073 193 V CA -1.370 60.905 62.300 -0.041 0.000 0.956 193 V CB 1.787 33.574 31.823 -0.059 0.000 1.023 193 V HN 0.149 nan 8.190 nan 0.000 0.435 194 L N 3.653 124.871 121.223 -0.009 0.000 2.361 194 L HA 0.453 4.793 4.340 -0.001 0.000 0.278 194 L C -0.059 176.889 176.870 0.131 0.000 1.113 194 L CA -0.050 54.804 54.840 0.023 0.000 0.849 194 L CB 0.399 42.436 42.059 -0.036 0.000 1.155 194 L HN 0.594 nan 8.230 nan 0.000 0.452 195 L N 7.142 128.423 121.223 0.097 0.000 2.264 195 L HA 0.408 4.747 4.340 -0.001 0.000 0.287 195 L C -1.782 175.153 176.870 0.109 0.000 1.039 195 L CA -1.669 53.231 54.840 0.100 0.000 0.829 195 L CB 1.216 43.315 42.059 0.065 0.000 1.211 195 L HN 0.477 nan 8.230 nan 0.000 0.427 196 P HA 0.134 nan 4.420 nan 0.000 0.274 196 P C -0.920 176.507 177.300 0.212 0.000 1.237 196 P CA -0.437 62.826 63.100 0.271 0.000 0.793 196 P CB 1.313 33.191 31.700 0.297 0.000 0.977 197 D N 0.713 121.213 120.400 0.167 0.000 2.383 197 D HA 0.141 4.780 4.640 -0.001 0.000 0.248 197 D C 0.348 176.683 176.300 0.057 0.000 1.170 197 D CA -0.075 53.931 54.000 0.010 0.000 0.977 197 D CB 0.292 40.997 40.800 -0.158 0.000 1.120 197 D HN 0.291 nan 8.370 nan 0.000 0.481 198 N N 1.540 120.263 118.700 0.038 0.000 2.407 198 N HA 0.033 4.773 4.740 -0.001 0.000 0.250 198 N C 0.202 175.780 175.510 0.113 0.000 1.236 198 N CA 0.574 53.658 53.050 0.055 0.000 0.879 198 N CB 0.298 38.792 38.487 0.010 0.000 1.088 198 N HN 0.506 nan 8.380 nan 0.000 0.450 202 S N 1.497 117.194 115.700 -0.005 0.000 2.422 202 S HA 0.712 5.181 4.470 -0.001 0.000 0.308 202 S C -0.157 174.447 174.600 0.006 0.000 1.097 202 S CA -0.097 58.103 58.200 -0.000 0.000 1.099 202 S CB 0.741 63.952 63.200 0.018 0.000 0.976 202 S HN 0.648 nan 8.310 nan 0.000 0.471 203 T N 2.084 116.637 114.554 -0.002 0.000 2.950 203 T HA 0.757 5.107 4.350 -0.001 0.000 0.288 203 T C -0.892 173.828 174.700 0.033 0.000 1.035 203 T CA -0.786 61.326 62.100 0.021 0.000 1.028 203 T CB 1.512 70.385 68.868 0.007 0.000 1.109 203 T HN 0.811 nan 8.240 nan 0.000 0.514 204 Q N 0.320 120.163 119.800 0.071 0.000 2.352 204 Q HA 0.641 4.981 4.340 -0.001 0.000 0.270 204 Q C -1.863 174.201 176.000 0.106 0.000 1.006 204 Q CA -0.937 54.911 55.803 0.076 0.000 0.880 204 Q CB 1.710 30.506 28.738 0.097 0.000 1.392 204 Q HN 0.621 nan 8.270 nan 0.000 0.401 205 S N 0.583 116.331 115.700 0.080 0.000 2.569 205 S HA 0.950 5.419 4.470 -0.001 0.000 0.280 205 S C -1.473 173.167 174.600 0.067 0.000 1.111 205 S CA -0.472 57.770 58.200 0.070 0.000 0.887 205 S CB 1.966 65.209 63.200 0.071 0.000 1.095 205 S HN 0.857 nan 8.310 nan 0.000 0.476 206 A N 2.277 125.128 122.820 0.052 0.000 2.359 206 A HA 0.774 5.093 4.320 -0.001 0.000 0.303 206 A C -1.174 176.424 177.584 0.023 0.000 1.066 206 A CA -0.591 51.473 52.037 0.045 0.000 0.730 206 A CB 0.549 19.584 19.000 0.058 0.000 1.211 206 A HN 0.728 nan 8.150 nan 0.000 0.439 207 L N 2.516 123.750 121.223 0.019 0.000 2.309 207 L HA 0.711 5.051 4.340 -0.001 0.000 0.282 207 L C 0.534 177.387 176.870 -0.028 0.000 1.036 207 L CA -0.350 54.486 54.840 -0.008 0.000 0.806 207 L CB 1.828 43.890 42.059 0.004 0.000 1.220 207 L HN 0.901 nan 8.230 nan 0.000 0.429 208 S N 1.657 117.321 115.700 -0.059 0.000 2.720 208 S HA 0.785 5.254 4.470 -0.001 0.000 0.287 208 S C -1.054 173.483 174.600 -0.105 0.000 1.168 208 S CA -1.011 57.154 58.200 -0.057 0.000 0.832 208 S CB 2.560 65.743 63.200 -0.028 0.000 1.166 208 S HN 0.366 nan 8.310 nan 0.000 0.493 209 K N 0.716 121.081 120.400 -0.059 0.000 2.375 209 K HA 0.560 4.880 4.320 -0.001 0.000 0.249 209 K C -1.876 174.802 176.600 0.130 0.000 0.942 209 K CA -0.556 55.715 56.287 -0.027 0.000 0.806 209 K CB 1.652 34.126 32.500 -0.044 0.000 1.227 209 K HN 0.720 nan 8.250 nan 0.000 0.430 210 D N 3.958 124.577 120.400 0.365 0.000 2.347 210 D HA 0.164 4.803 4.640 -0.001 0.000 0.235 210 D C -1.505 174.830 176.300 0.059 0.000 1.149 210 D CA -2.198 51.865 54.000 0.106 0.000 0.850 210 D CB 1.218 41.989 40.800 -0.050 0.000 1.061 210 D HN 0.223 nan 8.370 nan 0.000 0.487 211 P HA -0.160 nan 4.420 nan 0.000 0.218 211 P C 0.039 177.334 177.300 -0.009 0.000 1.146 211 P CA 1.096 64.206 63.100 0.016 0.000 0.813 211 P CB 0.286 31.990 31.700 0.006 0.000 0.778 212 N N -1.031 117.645 118.700 -0.040 0.000 2.230 212 N HA 0.052 4.791 4.740 -0.001 0.000 0.202 212 N C 0.135 175.589 175.510 -0.093 0.000 1.119 212 N CA -0.141 52.877 53.050 -0.053 0.000 0.851 212 N CB 0.034 38.492 38.487 -0.048 0.000 0.990 212 N HN 0.101 nan 8.380 nan 0.000 0.497 213 E N 1.281 121.384 120.200 -0.162 0.000 2.167 213 E HA 0.149 4.499 4.350 -0.001 0.000 0.284 213 E C 0.271 176.773 176.600 -0.164 0.000 1.016 213 E CA -0.297 55.934 56.400 -0.282 0.000 0.817 213 E CB 0.589 29.848 29.700 -0.735 0.000 1.080 213 E HN -0.101 nan 8.360 nan 0.000 0.397 214 K N 3.489 123.837 120.400 -0.088 0.000 2.361 214 K HA 0.185 4.505 4.320 -0.001 0.000 0.194 214 K C 0.222 176.843 176.600 0.034 0.000 1.032 214 K CA 0.178 56.460 56.287 -0.009 0.000 1.048 214 K CB 0.132 32.630 32.500 -0.004 0.000 0.842 214 K HN 0.352 nan 8.250 nan 0.000 0.526 215 R N 1.656 122.167 120.500 0.018 0.000 2.531 215 R HA 0.091 4.430 4.340 -0.001 0.000 0.273 215 R C -0.041 176.407 176.300 0.246 0.000 1.070 215 R CA -0.530 55.629 56.100 0.098 0.000 1.112 215 R CB 0.396 30.743 30.300 0.078 0.000 1.049 215 R HN -0.031 nan 8.270 nan 0.000 0.508 216 D N 2.252 122.815 120.400 0.272 0.000 2.450 216 D HA -0.012 4.627 4.640 -0.001 0.000 0.247 216 D C -0.414 176.231 176.300 0.574 0.000 1.162 216 D CA 0.727 54.962 54.000 0.391 0.000 0.879 216 D CB 0.368 41.345 40.800 0.296 0.000 1.163 216 D HN 0.549 nan 8.370 nan 0.000 0.472 217 H N 1.445 120.643 119.070 0.215 0.000 2.933 217 H HA 0.564 5.119 4.556 -0.000 0.000 0.310 217 H C -1.539 173.227 175.328 -0.936 0.000 1.351 217 H CA -1.137 54.782 56.048 -0.215 0.000 1.137 217 H CB 1.142 30.831 29.762 -0.123 0.000 1.853 217 H HN 0.414 nan 8.280 nan 0.000 0.539 218 M N 2.027 121.008 119.600 -1.031 0.000 2.284 218 M HA 0.418 4.897 4.480 -0.001 0.000 0.281 218 M C -2.152 173.968 176.300 -0.300 0.000 1.083 218 M CA -0.682 54.079 55.300 -0.898 0.000 0.965 218 M CB 2.003 33.882 32.600 -1.203 0.000 1.717 218 M HN 0.386 nan 8.290 nan 0.000 0.479 219 V N 5.116 124.911 119.914 -0.198 0.000 2.427 219 V HA 0.634 4.753 4.120 -0.001 0.000 0.286 219 V C -0.954 175.107 176.094 -0.055 0.000 1.034 219 V CA -0.684 61.563 62.300 -0.089 0.000 0.893 219 V CB 1.705 33.496 31.823 -0.054 0.000 0.982 219 V HN 0.750 nan 8.190 nan 0.000 0.452 220 L N 6.396 127.602 121.223 -0.028 0.000 2.410 220 L HA 0.772 5.111 4.340 -0.001 0.000 0.270 220 L C -1.324 175.510 176.870 -0.061 0.000 0.983 220 L CA -0.493 54.351 54.840 0.007 0.000 0.822 220 L CB 1.755 43.903 42.059 0.148 0.000 1.285 220 L HN 0.590 nan 8.230 nan 0.000 0.409 221 L N 4.400 125.577 121.223 -0.077 0.000 2.376 221 L HA 0.709 5.048 4.340 -0.001 0.000 0.275 221 L C -1.117 175.622 176.870 -0.219 0.000 0.987 221 L CA 0.120 54.855 54.840 -0.176 0.000 0.828 221 L CB 1.521 43.523 42.059 -0.095 0.000 1.249 221 L HN 0.842 nan 8.230 nan 0.000 0.409 222 E N 3.935 123.887 120.200 -0.414 0.000 2.331 222 E HA 0.561 4.911 4.350 -0.001 0.000 0.275 222 E C -1.990 174.251 176.600 -0.599 0.000 0.895 222 E CA -0.601 55.609 56.400 -0.317 0.000 0.753 222 E CB 1.594 31.215 29.700 -0.132 0.000 1.216 222 E HN 0.510 nan 8.360 nan 0.000 0.434 223 F N 2.167 122.123 119.950 0.009 0.000 2.539 223 F HA 0.508 5.035 4.527 -0.001 0.000 0.318 223 F C -0.723 175.080 175.800 0.005 0.000 1.135 223 F CA -0.718 57.289 58.000 0.011 0.000 0.915 223 F CB 2.108 41.113 39.000 0.009 0.000 1.176 223 F HN 0.128 nan 8.300 nan 0.000 0.440 224 V N 1.782 121.797 119.914 0.168 0.000 2.623 224 V HA 0.707 4.827 4.120 -0.001 0.000 0.304 224 V C -0.577 175.569 176.094 0.087 0.000 1.054 224 V CA -0.649 61.703 62.300 0.087 0.000 0.882 224 V CB 2.171 34.004 31.823 0.016 0.000 1.002 224 V HN 0.804 nan 8.190 nan 0.000 0.424 225 T N 2.888 117.485 114.554 0.071 0.000 2.893 225 T HA 0.805 5.155 4.350 -0.001 0.000 0.293 225 T C -0.162 174.578 174.700 0.067 0.000 1.027 225 T CA 0.119 62.261 62.100 0.070 0.000 0.988 225 T CB 1.728 70.639 68.868 0.073 0.000 1.043 225 T HN 1.225 nan 8.240 nan 0.000 0.461 226 A N 2.564 125.432 122.820 0.081 0.000 2.386 226 A HA 0.865 5.184 4.320 -0.001 0.000 0.248 226 A C 0.588 178.226 177.584 0.090 0.000 1.082 226 A CA 0.126 52.234 52.037 0.119 0.000 0.789 226 A CB -0.241 18.844 19.000 0.142 0.000 1.025 226 A HN 1.858 nan 8.150 nan 0.000 0.490 227 A N -0.765 122.124 122.820 0.115 0.000 2.511 227 A HA 0.747 5.067 4.320 -0.001 0.000 0.293 227 A C 0.462 178.106 177.584 0.101 0.000 1.098 227 A CA 0.051 52.142 52.037 0.091 0.000 0.643 227 A CB -0.076 18.969 19.000 0.075 0.000 1.302 227 A HN 2.658 nan 8.150 nan 0.000 0.446 228 G N -1.263 107.587 108.800 0.083 0.000 2.163 228 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.213 228 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.213 228 G C -0.028 174.903 174.900 0.051 0.000 0.991 228 G CA 0.329 45.469 45.100 0.067 0.000 0.653 228 G HN 1.116 nan 8.290 nan 0.000 0.518 229 I N 0.000 120.610 120.570 0.067 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 229 I CA 0.000 61.335 61.300 0.059 0.000 1.566 229 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494