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 3tmk_1_E DATA FIRST_RESID 2 DATA SEQUENCE MGRGKLILIE GLDRTGKTTQ CNILYKKLQP NCKLLKFPER STRIGGLINE DATA SEQUENCE YLTDDSFQLS DQAIHLLFSA NRWEIVDKIK KDLLEGKNIV MDRYVYSGVA DATA SEQUENCE YSAAKGTNGM DLDWCLQPDV GLLKPDLTLF LSTQDVDNNA EKSGFGDERY DATA SEQUENCE ETVKFQEKVK QTFMKLLDKE IRKGDESITI VDVTNKGIQE VEALIWQIVE DATA SEQUENCE PVLSTHIDHD KFSFF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.394 176.300 0.157 0.000 1.140 2 M CA 0.000 55.344 55.300 0.073 0.000 0.988 2 M CB 0.000 32.539 32.600 -0.101 0.000 1.302 3 G N 2.976 111.856 108.800 0.134 0.000 2.552 3 G HA2 0.930 4.889 3.960 -0.001 0.000 0.324 3 G HA3 0.930 4.889 3.960 -0.001 0.000 0.324 3 G C -1.411 173.583 174.900 0.157 0.000 1.217 3 G CA -0.986 44.137 45.100 0.039 0.000 0.989 3 G HN 0.980 nan 8.290 nan 0.000 0.490 4 R N -1.443 119.075 120.500 0.031 0.000 2.888 4 R HA 0.750 5.090 4.340 -0.001 0.000 0.264 4 R C 0.351 176.642 176.300 -0.015 0.000 1.045 4 R CA -0.619 55.510 56.100 0.050 0.000 0.962 4 R CB 0.710 30.945 30.300 -0.109 0.000 1.210 4 R HN 0.765 nan 8.270 nan 0.000 0.479 5 G N 0.880 109.690 108.800 0.016 0.000 2.684 5 G HA2 0.285 4.244 3.960 -0.001 0.000 0.255 5 G HA3 0.285 4.244 3.960 -0.001 0.000 0.255 5 G C -0.887 174.002 174.900 -0.019 0.000 1.219 5 G CA -0.543 44.564 45.100 0.012 0.000 0.901 5 G HN 0.389 nan 8.290 nan 0.000 0.548 6 K N -1.096 119.297 120.400 -0.012 0.000 2.156 6 K HA 0.525 4.844 4.320 -0.001 0.000 0.254 6 K C -0.747 175.849 176.600 -0.008 0.000 0.950 6 K CA -0.682 55.588 56.287 -0.028 0.000 0.849 6 K CB 1.990 34.467 32.500 -0.038 0.000 1.100 6 K HN 0.256 nan 8.250 nan 0.000 0.434 7 L N 3.898 125.111 121.223 -0.017 0.000 2.262 7 L HA 0.461 4.800 4.340 -0.001 0.000 0.288 7 L C -1.380 175.475 176.870 -0.025 0.000 1.035 7 L CA -0.331 54.495 54.840 -0.024 0.000 0.820 7 L CB 0.525 42.561 42.059 -0.037 0.000 1.204 7 L HN 0.485 nan 8.230 nan 0.000 0.424 8 I N 6.388 126.950 120.570 -0.013 0.000 2.339 8 I HA 0.322 4.492 4.170 -0.001 0.000 0.290 8 I C -0.496 175.627 176.117 0.009 0.000 0.994 8 I CA -0.623 60.679 61.300 0.004 0.000 1.191 8 I CB 1.398 39.412 38.000 0.024 0.000 1.343 8 I HN 0.504 nan 8.210 nan 0.000 0.458 9 L N 8.249 129.492 121.223 0.033 0.000 2.322 9 L HA 0.633 4.973 4.340 -0.001 0.000 0.281 9 L C -0.950 175.976 176.870 0.093 0.000 1.014 9 L CA -0.168 54.713 54.840 0.069 0.000 0.815 9 L CB 1.494 43.630 42.059 0.128 0.000 1.247 9 L HN 0.360 nan 8.230 nan 0.000 0.421 10 I N 4.770 125.396 120.570 0.093 0.000 2.406 10 I HA 0.507 4.676 4.170 -0.001 0.000 0.290 10 I C -0.084 176.097 176.117 0.107 0.000 0.999 10 I CA -0.032 61.311 61.300 0.071 0.000 1.124 10 I CB 1.502 39.524 38.000 0.035 0.000 1.289 10 I HN 0.577 nan 8.210 nan 0.000 0.441 11 E N 3.388 123.647 120.200 0.098 0.000 2.355 11 E HA 0.908 5.257 4.350 -0.001 0.000 0.261 11 E C -0.362 176.127 176.600 -0.185 0.000 0.943 11 E CA -0.872 55.613 56.400 0.143 0.000 0.806 11 E CB 2.449 32.370 29.700 0.367 0.000 1.286 11 E HN 0.728 nan 8.360 nan 0.000 0.424 12 G N -0.169 108.445 108.800 -0.311 0.000 2.352 12 G HA2 0.135 4.094 3.960 -0.001 0.000 0.302 12 G HA3 0.135 4.094 3.960 -0.001 0.000 0.302 12 G C -1.030 173.729 174.900 -0.236 0.000 1.370 12 G CA -0.951 43.675 45.100 -0.791 0.000 0.918 12 G HN 0.283 nan 8.290 nan 0.000 0.610 13 L N 0.147 121.257 121.223 -0.190 0.000 2.464 13 L HA 0.293 4.632 4.340 -0.001 0.000 0.224 13 L C 0.791 177.766 176.870 0.174 0.000 1.219 13 L CA -0.569 54.362 54.840 0.151 0.000 0.831 13 L CB 0.192 42.294 42.059 0.072 0.000 1.284 13 L HN 0.514 nan 8.230 nan 0.000 0.522 14 D N 0.078 120.629 120.400 0.251 0.000 2.344 14 D HA 0.100 4.739 4.640 -0.001 0.000 0.244 14 D C -0.014 176.348 176.300 0.102 0.000 1.134 14 D CA -0.092 54.025 54.000 0.195 0.000 0.930 14 D CB 0.656 41.602 40.800 0.243 0.000 1.175 14 D HN 0.366 nan 8.370 nan 0.000 0.437 15 R N -0.155 120.389 120.500 0.074 0.000 3.267 15 R HA -0.144 4.195 4.340 -0.001 0.000 0.254 15 R C 0.364 176.670 176.300 0.010 0.000 0.993 15 R CA 0.790 56.915 56.100 0.042 0.000 0.670 15 R CB -2.375 27.954 30.300 0.050 0.000 1.125 15 R HN 0.549 nan 8.270 nan 0.000 0.434 16 T N -4.160 110.388 114.554 -0.010 0.000 3.275 16 T HA 0.374 4.724 4.350 -0.001 0.000 0.298 16 T C 1.102 175.773 174.700 -0.048 0.000 0.988 16 T CA 0.222 62.291 62.100 -0.052 0.000 0.936 16 T CB 1.393 70.189 68.868 -0.119 0.000 1.159 16 T HN 0.765 nan 8.240 nan 0.000 0.519 17 G N 2.416 111.204 108.800 -0.021 0.000 2.179 17 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.257 17 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.257 17 G C 0.782 175.674 174.900 -0.015 0.000 1.010 17 G CA 0.751 45.842 45.100 -0.015 0.000 0.736 17 G HN 0.615 nan 8.290 nan 0.000 0.513 18 K N -0.677 119.714 120.400 -0.016 0.000 2.057 18 K HA -0.040 4.280 4.320 -0.001 0.000 0.206 18 K C 2.602 179.207 176.600 0.007 0.000 1.050 18 K CA 1.700 57.982 56.287 -0.009 0.000 0.935 18 K CB -0.339 32.159 32.500 -0.004 0.000 0.715 18 K HN 0.357 nan 8.250 nan 0.000 0.439 19 T N 0.985 115.545 114.554 0.011 0.000 2.720 19 T HA -0.147 4.203 4.350 -0.001 0.000 0.268 19 T C 1.962 176.671 174.700 0.014 0.000 1.037 19 T CA 1.861 63.968 62.100 0.011 0.000 1.144 19 T CB -0.471 68.403 68.868 0.011 0.000 0.864 19 T HN 0.276 nan 8.240 nan 0.000 0.444 20 T N 2.205 116.766 114.554 0.012 0.000 2.643 20 T HA -0.128 4.221 4.350 -0.001 0.000 0.264 20 T C 2.204 176.914 174.700 0.018 0.000 1.045 20 T CA 1.013 63.121 62.100 0.012 0.000 1.155 20 T CB -0.306 68.565 68.868 0.005 0.000 0.863 20 T HN 0.275 nan 8.240 nan 0.000 0.420 21 Q N 0.316 120.125 119.800 0.015 0.000 2.124 21 Q HA -0.061 4.278 4.340 -0.001 0.000 0.202 21 Q C 2.746 178.773 176.000 0.045 0.000 0.977 21 Q CA 1.004 56.822 55.803 0.025 0.000 0.850 21 Q CB -1.114 27.634 28.738 0.017 0.000 0.901 21 Q HN 0.556 nan 8.270 nan 0.000 0.429 22 C N 1.186 120.511 119.300 0.042 0.000 2.425 22 C HA -0.062 4.398 4.460 -0.001 0.000 0.277 22 C C 2.432 177.481 174.990 0.099 0.000 1.280 22 C CA 0.363 59.416 59.018 0.058 0.000 1.744 22 C CB -1.002 26.752 27.740 0.024 0.000 1.989 22 C HN 0.524 nan 8.230 nan 0.000 0.491 23 N N 0.953 119.704 118.700 0.085 0.000 2.188 23 N HA -0.018 4.722 4.740 -0.001 0.000 0.184 23 N C 1.573 177.153 175.510 0.118 0.000 1.018 23 N CA 1.218 54.350 53.050 0.136 0.000 0.858 23 N CB -0.293 38.244 38.487 0.084 0.000 0.989 23 N HN 0.512 nan 8.380 nan 0.000 0.426 24 I N 0.665 121.270 120.570 0.058 0.000 2.113 24 I HA -0.266 3.903 4.170 -0.001 0.000 0.238 24 I C 2.293 178.418 176.117 0.013 0.000 1.070 24 I CA 0.740 62.047 61.300 0.011 0.000 1.332 24 I CB -0.284 37.715 38.000 -0.003 0.000 1.044 24 I HN 0.054 nan 8.210 nan 0.000 0.402 25 L N 0.285 121.547 121.223 0.066 0.000 2.043 25 L HA -0.293 4.046 4.340 -0.001 0.000 0.212 25 L C 2.511 179.456 176.870 0.125 0.000 1.075 25 L CA 1.971 56.874 54.840 0.105 0.000 0.752 25 L CB -1.008 41.145 42.059 0.157 0.000 0.891 25 L HN 0.296 nan 8.230 nan 0.000 0.432 26 Y N 0.406 120.715 120.300 0.015 0.000 2.128 26 Y HA -0.285 4.265 4.550 -0.001 0.000 0.284 26 Y C 2.455 178.351 175.900 -0.007 0.000 1.154 26 Y CA 2.206 60.310 58.100 0.007 0.000 1.149 26 Y CB -0.416 38.042 38.460 -0.003 0.000 0.976 26 Y HN 0.174 nan 8.280 nan 0.000 0.505 27 K N 0.431 120.666 120.400 -0.275 0.000 2.032 27 K HA -0.190 4.129 4.320 -0.001 0.000 0.209 27 K C 2.290 178.734 176.600 -0.260 0.000 1.048 27 K CA 1.810 57.877 56.287 -0.366 0.000 0.927 27 K CB -0.262 32.124 32.500 -0.190 0.000 0.712 27 K HN 0.191 nan 8.250 nan 0.000 0.441 28 K N 0.613 120.905 120.400 -0.180 0.000 2.074 28 K HA -0.127 4.192 4.320 -0.001 0.000 0.209 28 K C 1.679 178.203 176.600 -0.127 0.000 1.048 28 K CA 1.292 57.463 56.287 -0.194 0.000 0.926 28 K CB -0.015 32.325 32.500 -0.266 0.000 0.713 28 K HN 0.123 nan 8.250 nan 0.000 0.444 29 L N 0.516 121.706 121.223 -0.055 0.000 2.558 29 L HA 0.033 4.372 4.340 -0.001 0.000 0.225 29 L C 0.932 177.784 176.870 -0.029 0.000 1.128 29 L CA -0.019 54.835 54.840 0.023 0.000 0.868 29 L CB -0.019 42.114 42.059 0.123 0.000 1.006 29 L HN 0.230 nan 8.230 nan 0.000 0.454 30 Q N 1.026 120.734 119.800 -0.153 0.000 2.454 30 Q HA 0.010 4.349 4.340 -0.001 0.000 0.247 30 Q C -1.102 174.847 176.000 -0.085 0.000 1.028 30 Q CA -0.952 54.753 55.803 -0.163 0.000 0.910 30 Q CB 0.824 29.364 28.738 -0.330 0.000 1.276 30 Q HN -0.014 nan 8.270 nan 0.000 0.489 31 P HA -0.060 nan 4.420 nan 0.000 0.226 31 P C 0.037 177.349 177.300 0.020 0.000 1.161 31 P CA 0.806 63.889 63.100 -0.028 0.000 0.804 31 P CB 0.191 31.883 31.700 -0.014 0.000 0.829 32 N N 0.040 118.758 118.700 0.030 0.000 3.115 32 N HA 0.084 4.823 4.740 -0.001 0.000 0.305 32 N C -1.181 174.378 175.510 0.082 0.000 1.305 32 N CA -0.087 52.996 53.050 0.054 0.000 1.154 32 N CB -1.088 37.427 38.487 0.048 0.000 1.454 32 N HN 0.058 nan 8.380 nan 0.000 0.551 33 C N 0.837 120.212 119.300 0.124 0.000 3.082 33 C HA 0.533 4.993 4.460 -0.001 0.000 0.324 33 C C -1.579 173.587 174.990 0.293 0.000 1.210 33 C CA -0.953 58.182 59.018 0.195 0.000 1.366 33 C CB 1.001 28.881 27.740 0.234 0.000 1.756 33 C HN 0.385 nan 8.230 nan 0.000 0.485 34 K N 3.135 123.628 120.400 0.156 0.000 2.328 34 K HA 0.737 5.056 4.320 -0.001 0.000 0.246 34 K C -1.421 175.032 176.600 -0.245 0.000 0.955 34 K CA -0.702 55.575 56.287 -0.018 0.000 0.817 34 K CB 2.311 34.790 32.500 -0.035 0.000 1.208 34 K HN 0.487 nan 8.250 nan 0.000 0.432 35 L N 2.203 123.093 121.223 -0.554 0.000 2.346 35 L HA 0.579 4.919 4.340 -0.001 0.000 0.274 35 L C -1.629 175.026 176.870 -0.357 0.000 1.007 35 L CA -0.921 53.574 54.840 -0.576 0.000 0.818 35 L CB 1.576 43.040 42.059 -0.992 0.000 1.284 35 L HN 0.573 nan 8.230 nan 0.000 0.424 36 L N 4.166 125.218 121.223 -0.286 0.000 2.493 36 L HA 0.589 4.929 4.340 -0.001 0.000 0.265 36 L C -1.448 175.224 176.870 -0.330 0.000 0.954 36 L CA -0.439 54.204 54.840 -0.328 0.000 0.844 36 L CB 1.774 43.628 42.059 -0.342 0.000 1.302 36 L HN 0.725 nan 8.230 nan 0.000 0.405 37 K N 3.759 123.934 120.400 -0.375 0.000 2.345 37 K HA 0.700 5.019 4.320 -0.001 0.000 0.255 37 K C -1.806 174.592 176.600 -0.336 0.000 0.934 37 K CA -0.405 55.733 56.287 -0.250 0.000 0.801 37 K CB 1.238 33.659 32.500 -0.130 0.000 1.137 37 K HN 0.459 nan 8.250 nan 0.000 0.424 38 F N 4.124 124.108 119.950 0.056 0.000 2.495 38 F HA 0.413 4.939 4.527 -0.001 0.000 0.327 38 F C -1.836 174.020 175.800 0.093 0.000 1.103 38 F CA -2.432 55.620 58.000 0.086 0.000 0.949 38 F CB 1.414 40.482 39.000 0.114 0.000 1.142 38 F HN 0.429 nan 8.300 nan 0.000 0.457 39 P HA -0.041 nan 4.420 nan 0.000 0.267 39 P C -0.488 176.945 177.300 0.221 0.000 1.200 39 P CA -0.008 63.333 63.100 0.401 0.000 0.772 39 P CB 0.822 32.732 31.700 0.350 0.000 0.855 40 E N 3.046 123.384 120.200 0.230 0.000 1.986 40 E HA 0.068 4.417 4.350 -0.001 0.000 0.264 40 E C 0.666 177.294 176.600 0.047 0.000 1.023 40 E CA -0.306 56.116 56.400 0.037 0.000 0.834 40 E CB 0.229 29.921 29.700 -0.013 0.000 1.111 40 E HN 0.280 nan 8.360 nan 0.000 0.417 41 R N 0.943 121.453 120.500 0.016 0.000 2.339 41 R HA -0.048 4.291 4.340 -0.001 0.000 0.199 41 R C 1.885 178.175 176.300 -0.016 0.000 1.018 41 R CA 0.749 56.846 56.100 -0.005 0.000 1.036 41 R CB -0.003 30.289 30.300 -0.013 0.000 0.899 41 R HN 0.238 nan 8.270 nan 0.000 0.473 42 S N 0.026 115.718 115.700 -0.013 0.000 2.496 42 S HA -0.061 4.408 4.470 -0.001 0.000 0.224 42 S C 1.174 175.770 174.600 -0.007 0.000 0.996 42 S CA 0.335 58.527 58.200 -0.014 0.000 0.927 42 S CB -0.111 63.077 63.200 -0.020 0.000 0.774 42 S HN 0.331 nan 8.310 nan 0.000 0.524 43 T N -0.457 114.098 114.554 0.002 0.000 2.862 43 T HA 0.456 4.805 4.350 -0.001 0.000 0.276 43 T C 1.214 175.913 174.700 -0.002 0.000 0.974 43 T CA -0.994 61.111 62.100 0.008 0.000 0.966 43 T CB 0.837 69.720 68.868 0.026 0.000 1.072 43 T HN 0.109 nan 8.240 nan 0.000 0.538 44 R N 0.309 120.810 120.500 0.002 0.000 2.075 44 R HA 0.031 4.371 4.340 -0.001 0.000 0.232 44 R C 2.327 178.619 176.300 -0.013 0.000 1.126 44 R CA 1.101 57.199 56.100 -0.003 0.000 0.963 44 R CB -1.121 29.182 30.300 0.004 0.000 0.858 44 R HN 0.672 nan 8.270 nan 0.000 0.435 45 I N 0.951 121.516 120.570 -0.010 0.000 2.226 45 I HA -0.158 4.012 4.170 -0.001 0.000 0.245 45 I C 2.607 178.688 176.117 -0.060 0.000 1.100 45 I CA 1.568 62.850 61.300 -0.029 0.000 1.374 45 I CB -0.666 37.325 38.000 -0.015 0.000 1.057 45 I HN 0.266 nan 8.210 nan 0.000 0.413 46 G N 0.349 109.129 108.800 -0.032 0.000 2.422 46 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.218 46 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.218 46 G C 1.751 176.606 174.900 -0.075 0.000 1.146 46 G CA 0.792 45.868 45.100 -0.040 0.000 0.769 46 G HN 0.498 nan 8.290 nan 0.000 0.547 47 G N 0.869 109.630 108.800 -0.064 0.000 2.422 47 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.218 47 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.218 47 G C 1.783 176.596 174.900 -0.146 0.000 1.146 47 G CA 0.726 45.776 45.100 -0.084 0.000 0.769 47 G HN 0.427 nan 8.290 nan 0.000 0.547 48 L N -0.120 121.023 121.223 -0.133 0.000 2.056 48 L HA -0.009 4.331 4.340 -0.001 0.000 0.207 48 L C 2.855 179.549 176.870 -0.293 0.000 1.078 48 L CA 0.708 55.439 54.840 -0.182 0.000 0.749 48 L CB -0.405 41.629 42.059 -0.043 0.000 0.901 48 L HN 0.192 nan 8.230 nan 0.000 0.433 49 I N 0.160 120.567 120.570 -0.272 0.000 2.179 49 I HA -0.319 3.850 4.170 -0.001 0.000 0.242 49 I C 2.383 178.371 176.117 -0.215 0.000 1.088 49 I CA 1.419 62.501 61.300 -0.363 0.000 1.357 49 I CB -0.390 37.313 38.000 -0.495 0.000 1.051 49 I HN 0.337 nan 8.210 nan 0.000 0.409 50 N N 1.054 119.646 118.700 -0.179 0.000 2.061 50 N HA -0.241 4.499 4.740 -0.001 0.000 0.193 50 N C 1.762 177.150 175.510 -0.204 0.000 1.030 50 N CA 1.774 54.742 53.050 -0.137 0.000 0.856 50 N CB -0.078 38.345 38.487 -0.108 0.000 1.023 50 N HN 0.320 nan 8.380 nan 0.000 0.424 51 E N -1.240 118.750 120.200 -0.350 0.000 2.058 51 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 51 E C 1.748 178.027 176.600 -0.535 0.000 0.997 51 E CA 1.163 57.249 56.400 -0.523 0.000 0.801 51 E CB -0.327 28.799 29.700 -0.955 0.000 0.746 51 E HN 0.540 nan 8.360 nan 0.000 0.450 52 Y N 1.430 121.307 120.300 -0.705 0.000 2.128 52 Y HA -0.234 4.315 4.550 -0.001 0.000 0.284 52 Y C 2.009 177.793 175.900 -0.194 0.000 1.154 52 Y CA 1.493 59.404 58.100 -0.316 0.000 1.149 52 Y CB -0.159 38.197 38.460 -0.174 0.000 0.976 52 Y HN -0.052 nan 8.280 nan 0.000 0.505 53 L N -0.626 120.555 121.223 -0.070 0.000 2.072 53 L HA -0.173 4.166 4.340 -0.001 0.000 0.205 53 L C 2.569 179.342 176.870 -0.161 0.000 1.079 53 L CA 1.890 56.644 54.840 -0.143 0.000 0.752 53 L CB -0.927 41.109 42.059 -0.038 0.000 0.906 53 L HN 0.380 nan 8.230 nan 0.000 0.436 54 T N -4.505 109.971 114.554 -0.130 0.000 3.043 54 T HA -0.075 4.275 4.350 -0.001 0.000 0.263 54 T C 0.645 175.288 174.700 -0.094 0.000 1.094 54 T CA 0.250 62.292 62.100 -0.097 0.000 1.127 54 T CB -0.035 68.786 68.868 -0.078 0.000 0.905 54 T HN 0.049 nan 8.240 nan 0.000 0.490 55 D N 2.252 122.581 120.400 -0.118 0.000 2.454 55 D HA 0.189 4.828 4.640 -0.001 0.000 0.247 55 D C 0.041 176.291 176.300 -0.083 0.000 1.129 55 D CA -0.728 53.233 54.000 -0.066 0.000 0.877 55 D CB 1.089 41.881 40.800 -0.013 0.000 1.082 55 D HN 0.213 nan 8.370 nan 0.000 0.537 56 D N 1.204 121.547 120.400 -0.095 0.000 2.390 56 D HA -0.068 4.571 4.640 -0.001 0.000 0.235 56 D C 0.590 176.853 176.300 -0.062 0.000 1.040 56 D CA 0.289 54.215 54.000 -0.123 0.000 0.923 56 D CB 0.199 40.943 40.800 -0.094 0.000 0.886 56 D HN 0.073 nan 8.370 nan 0.000 0.532 57 S N -0.922 114.776 115.700 -0.004 0.000 2.502 57 S HA 0.133 4.602 4.470 -0.001 0.000 0.215 57 S C 0.258 174.901 174.600 0.072 0.000 1.009 57 S CA -0.754 57.459 58.200 0.022 0.000 0.908 57 S CB -0.104 63.111 63.200 0.024 0.000 0.801 57 S HN 0.339 nan 8.310 nan 0.000 0.505 58 F N 4.403 124.317 119.950 -0.061 0.000 2.578 58 F HA 0.122 4.648 4.527 -0.001 0.000 0.381 58 F C 0.436 176.246 175.800 0.015 0.000 1.069 58 F CA -0.106 57.885 58.000 -0.015 0.000 1.231 58 F CB 0.439 39.438 39.000 -0.002 0.000 1.086 58 F HN 0.042 nan 8.300 nan 0.000 0.564 59 Q N 6.735 126.400 119.800 -0.226 0.000 2.257 59 Q HA 0.525 4.864 4.340 -0.001 0.000 0.255 59 Q C -1.354 174.609 176.000 -0.062 0.000 0.920 59 Q CA -0.824 54.925 55.803 -0.091 0.000 0.927 59 Q CB 2.300 30.968 28.738 -0.117 0.000 1.229 59 Q HN 0.545 nan 8.270 nan 0.000 0.433 60 L N 1.514 122.836 121.223 0.165 0.000 2.592 60 L HA 0.184 4.524 4.340 -0.001 0.000 0.258 60 L C -0.407 176.576 176.870 0.188 0.000 0.926 60 L CA -0.248 54.694 54.840 0.170 0.000 0.885 60 L CB 2.143 44.365 42.059 0.272 0.000 1.380 60 L HN 0.773 nan 8.230 nan 0.000 0.415 61 S N 1.389 117.151 115.700 0.103 0.000 2.584 61 S HA 0.190 4.659 4.470 -0.001 0.000 0.270 61 S C 0.651 175.322 174.600 0.119 0.000 1.346 61 S CA -0.175 58.082 58.200 0.095 0.000 1.018 61 S CB 0.695 63.925 63.200 0.051 0.000 0.899 61 S HN 0.609 nan 8.310 nan 0.000 0.542 62 D N 1.622 122.094 120.400 0.121 0.000 2.116 62 D HA -0.133 4.506 4.640 -0.001 0.000 0.193 62 D C 2.065 178.473 176.300 0.180 0.000 0.998 62 D CA 1.850 55.941 54.000 0.152 0.000 0.836 62 D CB -0.441 40.417 40.800 0.096 0.000 0.951 62 D HN 0.713 nan 8.370 nan 0.000 0.449 63 Q N 0.419 120.294 119.800 0.126 0.000 2.084 63 Q HA 0.003 4.342 4.340 -0.001 0.000 0.202 63 Q C 2.155 178.331 176.000 0.294 0.000 0.978 63 Q CA 1.594 57.549 55.803 0.254 0.000 0.844 63 Q CB -0.377 28.426 28.738 0.109 0.000 0.898 63 Q HN 0.283 nan 8.270 nan 0.000 0.426 64 A N 0.461 123.377 122.820 0.159 0.000 1.858 64 A HA -0.191 4.128 4.320 -0.001 0.000 0.216 64 A C 2.096 179.714 177.584 0.058 0.000 1.190 64 A CA 1.481 53.580 52.037 0.103 0.000 0.617 64 A CB -0.739 18.296 19.000 0.059 0.000 0.827 64 A HN 0.384 nan 8.150 nan 0.000 0.443 65 I N -0.698 119.869 120.570 -0.005 0.000 2.226 65 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 65 I C 2.190 178.324 176.117 0.028 0.000 1.100 65 I CA 2.331 63.521 61.300 -0.184 0.000 1.374 65 I CB -0.710 36.930 38.000 -0.599 0.000 1.057 65 I HN 0.593 nan 8.210 nan 0.000 0.413 66 H N 0.211 119.378 119.070 0.161 0.000 2.353 66 H HA -0.176 4.379 4.556 -0.001 0.000 0.298 66 H C 2.053 177.477 175.328 0.160 0.000 1.103 66 H CA 2.414 58.621 56.048 0.265 0.000 1.293 66 H CB -0.271 29.679 29.762 0.314 0.000 1.372 66 H HN 0.400 nan 8.280 nan 0.000 0.501 67 L N -0.296 121.024 121.223 0.162 0.000 2.217 67 L HA -0.103 4.237 4.340 -0.001 0.000 0.211 67 L C 2.373 179.228 176.870 -0.024 0.000 1.107 67 L CA 0.443 55.309 54.840 0.045 0.000 0.783 67 L CB -0.193 41.924 42.059 0.097 0.000 0.919 67 L HN 0.349 nan 8.230 nan 0.000 0.442 68 L N -1.594 119.595 121.223 -0.057 0.000 2.056 68 L HA -0.185 4.155 4.340 -0.001 0.000 0.207 68 L C 2.544 179.328 176.870 -0.144 0.000 1.078 68 L CA 1.188 55.952 54.840 -0.127 0.000 0.749 68 L CB -0.454 41.469 42.059 -0.226 0.000 0.901 68 L HN 0.134 nan 8.230 nan 0.000 0.433 69 F N 0.017 119.880 119.950 -0.144 0.000 2.095 69 F HA -0.288 4.238 4.527 -0.001 0.000 0.298 69 F C 3.056 178.709 175.800 -0.246 0.000 1.104 69 F CA 1.884 59.776 58.000 -0.178 0.000 1.232 69 F CB -0.872 37.999 39.000 -0.214 0.000 0.987 69 F HN 0.014 nan 8.300 nan 0.000 0.475 70 S N -0.459 115.187 115.700 -0.089 0.000 2.382 70 S HA -0.162 4.307 4.470 -0.001 0.000 0.228 70 S C 2.252 176.858 174.600 0.010 0.000 1.027 70 S CA 1.107 59.218 58.200 -0.150 0.000 0.991 70 S CB -0.540 62.567 63.200 -0.155 0.000 0.823 70 S HN 0.307 nan 8.310 nan 0.000 0.469 71 A N 1.682 124.533 122.820 0.052 0.000 1.969 71 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 71 A C 2.037 179.676 177.584 0.093 0.000 1.169 71 A CA 1.501 53.609 52.037 0.119 0.000 0.635 71 A CB -1.047 17.980 19.000 0.044 0.000 0.810 71 A HN 0.780 nan 8.150 nan 0.000 0.445 72 N N -0.466 118.252 118.700 0.029 0.000 2.149 72 N HA -0.201 4.538 4.740 -0.001 0.000 0.188 72 N C 1.965 177.521 175.510 0.076 0.000 1.019 72 N CA 1.285 54.378 53.050 0.073 0.000 0.857 72 N CB -0.088 38.452 38.487 0.088 0.000 0.997 72 N HN 0.525 nan 8.380 nan 0.000 0.426 73 R N -0.651 119.732 120.500 -0.195 0.000 2.075 73 R HA -0.073 4.267 4.340 -0.001 0.000 0.226 73 R C 1.979 178.182 176.300 -0.163 0.000 1.114 73 R CA 1.297 57.143 56.100 -0.424 0.000 0.972 73 R CB -0.374 29.406 30.300 -0.868 0.000 0.869 73 R HN 0.351 nan 8.270 nan 0.000 0.437 74 W N 2.199 123.444 121.300 -0.091 0.000 2.364 74 W HA -0.177 4.483 4.660 -0.001 0.000 0.281 74 W C 2.106 178.630 176.519 0.009 0.000 1.219 74 W CA 1.342 58.663 57.345 -0.040 0.000 1.220 74 W CB 0.016 29.436 29.460 -0.066 0.000 1.127 74 W HN 0.308 nan 8.180 nan 0.000 0.556 75 E N -0.390 119.942 120.200 0.221 0.000 2.347 75 E HA -0.113 4.237 4.350 -0.001 0.000 0.196 75 E C 1.567 178.256 176.600 0.149 0.000 1.008 75 E CA 1.159 57.658 56.400 0.164 0.000 0.852 75 E CB -0.394 29.380 29.700 0.123 0.000 0.783 75 E HN 0.323 nan 8.360 nan 0.000 0.505 76 I N 0.144 120.819 120.570 0.176 0.000 4.032 76 I HA -0.044 4.125 4.170 -0.001 0.000 0.313 76 I C 2.029 178.234 176.117 0.146 0.000 1.272 76 I CA -0.039 61.366 61.300 0.174 0.000 1.307 76 I CB 0.767 38.926 38.000 0.265 0.000 1.155 76 I HN -0.018 nan 8.210 nan 0.000 0.431 77 V N 1.305 121.293 119.914 0.122 0.000 2.527 77 V HA -0.331 3.788 4.120 -0.001 0.000 0.255 77 V C 1.872 177.997 176.094 0.052 0.000 1.081 77 V CA 2.272 64.611 62.300 0.066 0.000 1.092 77 V CB -0.396 31.393 31.823 -0.058 0.000 0.673 77 V HN 0.432 nan 8.190 nan 0.000 0.470 78 D N -0.847 119.597 120.400 0.074 0.000 2.183 78 D HA -0.126 4.513 4.640 -0.001 0.000 0.203 78 D C 2.118 178.438 176.300 0.034 0.000 0.969 78 D CA 0.999 55.030 54.000 0.052 0.000 0.842 78 D CB -0.043 40.797 40.800 0.067 0.000 0.957 78 D HN 0.462 nan 8.370 nan 0.000 0.484 79 K N 0.892 121.318 120.400 0.043 0.000 2.103 79 K HA -0.035 4.284 4.320 -0.001 0.000 0.204 79 K C 2.258 178.871 176.600 0.022 0.000 1.052 79 K CA 0.253 56.559 56.287 0.031 0.000 0.945 79 K CB 0.067 32.586 32.500 0.031 0.000 0.722 79 K HN 0.082 nan 8.250 nan 0.000 0.443 80 I N 1.396 121.981 120.570 0.026 0.000 2.099 80 I HA -0.322 3.847 4.170 -0.001 0.000 0.239 80 I C 2.687 178.804 176.117 -0.001 0.000 1.066 80 I CA 1.354 62.663 61.300 0.014 0.000 1.324 80 I CB -0.319 37.698 38.000 0.028 0.000 1.037 80 I HN 0.197 nan 8.210 nan 0.000 0.401 81 K N 1.241 121.619 120.400 -0.037 0.000 2.103 81 K HA -0.252 4.068 4.320 -0.001 0.000 0.207 81 K C 2.192 178.781 176.600 -0.018 0.000 1.048 81 K CA 1.461 57.691 56.287 -0.096 0.000 0.930 81 K CB -0.143 32.237 32.500 -0.200 0.000 0.716 81 K HN 0.224 nan 8.250 nan 0.000 0.444 82 K N 0.565 120.966 120.400 0.002 0.000 2.148 82 K HA -0.155 4.165 4.320 -0.001 0.000 0.204 82 K C 1.197 177.822 176.600 0.041 0.000 1.050 82 K CA 1.588 57.891 56.287 0.025 0.000 0.942 82 K CB 0.033 32.550 32.500 0.028 0.000 0.724 82 K HN 0.068 nan 8.250 nan 0.000 0.446 83 D N 1.242 121.664 120.400 0.038 0.000 2.084 83 D HA -0.114 4.525 4.640 -0.001 0.000 0.196 83 D C 2.118 178.454 176.300 0.059 0.000 0.985 83 D CA 0.940 54.967 54.000 0.045 0.000 0.826 83 D CB -0.264 40.555 40.800 0.031 0.000 0.978 83 D HN 0.184 nan 8.370 nan 0.000 0.456 84 L N 0.555 121.818 121.223 0.067 0.000 2.081 84 L HA -0.176 4.163 4.340 -0.001 0.000 0.212 84 L C 2.549 179.465 176.870 0.076 0.000 1.080 84 L CA 0.740 55.633 54.840 0.089 0.000 0.754 84 L CB -0.365 41.795 42.059 0.168 0.000 0.893 84 L HN 0.082 nan 8.230 nan 0.000 0.433 85 L N -0.576 120.685 121.223 0.063 0.000 2.201 85 L HA -0.156 4.183 4.340 -0.001 0.000 0.212 85 L C 2.078 179.038 176.870 0.149 0.000 1.105 85 L CA 1.046 55.855 54.840 -0.051 0.000 0.775 85 L CB -0.393 41.628 42.059 -0.063 0.000 0.913 85 L HN 0.349 nan 8.230 nan 0.000 0.440 86 E N -0.183 120.092 120.200 0.124 0.000 2.511 86 E HA -0.006 4.343 4.350 -0.001 0.000 0.196 86 E C 1.366 178.043 176.600 0.127 0.000 1.066 86 E CA 0.477 56.957 56.400 0.134 0.000 0.871 86 E CB 0.132 29.884 29.700 0.088 0.000 0.863 86 E HN 0.579 nan 8.360 nan 0.000 0.520 87 G N 2.015 110.893 108.800 0.132 0.000 2.176 87 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.253 87 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.253 87 G C 0.098 175.041 174.900 0.071 0.000 0.979 87 G CA -0.010 45.151 45.100 0.103 0.000 0.641 87 G HN 0.179 nan 8.290 nan 0.000 0.530 88 K N 0.848 121.289 120.400 0.068 0.000 2.218 88 K HA 0.335 4.654 4.320 -0.001 0.000 0.276 88 K C 0.181 176.815 176.600 0.056 0.000 1.022 88 K CA -0.527 55.797 56.287 0.062 0.000 0.946 88 K CB 0.816 33.353 32.500 0.062 0.000 1.000 88 K HN 0.244 nan 8.250 nan 0.000 0.468 89 N N 1.747 120.484 118.700 0.062 0.000 2.463 89 N HA 0.377 5.117 4.740 -0.001 0.000 0.270 89 N C -0.621 174.923 175.510 0.058 0.000 1.205 89 N CA -0.321 52.763 53.050 0.056 0.000 0.974 89 N CB 0.875 39.403 38.487 0.069 0.000 1.197 89 N HN 0.321 nan 8.380 nan 0.000 0.504 90 I N 1.464 122.056 120.570 0.037 0.000 2.534 90 I HA 0.200 4.370 4.170 -0.001 0.000 0.288 90 I C -0.708 175.411 176.117 0.004 0.000 1.077 90 I CA -0.719 60.587 61.300 0.011 0.000 1.051 90 I CB 2.252 40.241 38.000 -0.018 0.000 1.234 90 I HN 0.067 nan 8.210 nan 0.000 0.425 91 V N 6.941 126.855 119.914 -0.001 0.000 2.394 91 V HA 0.468 4.588 4.120 -0.001 0.000 0.282 91 V C -0.131 175.930 176.094 -0.056 0.000 1.031 91 V CA -0.337 61.965 62.300 0.003 0.000 0.881 91 V CB 1.677 33.534 31.823 0.056 0.000 0.982 91 V HN 0.681 nan 8.190 nan 0.000 0.451 92 M N 4.481 124.058 119.600 -0.038 0.000 2.326 92 M HA 0.517 4.997 4.480 -0.001 0.000 0.306 92 M C -1.482 174.828 176.300 0.017 0.000 1.054 92 M CA -0.594 54.677 55.300 -0.048 0.000 0.922 92 M CB 1.855 34.413 32.600 -0.069 0.000 1.632 92 M HN 0.630 nan 8.290 nan 0.000 0.436 93 D N 5.681 126.093 120.400 0.020 0.000 2.427 93 D HA 0.467 5.106 4.640 -0.001 0.000 0.226 93 D C -0.903 175.494 176.300 0.162 0.000 1.076 93 D CA 0.625 54.667 54.000 0.069 0.000 0.849 93 D CB 0.589 41.404 40.800 0.025 0.000 1.052 93 D HN 0.722 nan 8.370 nan 0.000 0.515 94 R N 1.239 121.877 120.500 0.229 0.000 0.993 94 R HA -0.218 4.121 4.340 -0.001 0.000 0.431 94 R C -1.404 175.176 176.300 0.465 0.000 1.365 94 R CA 0.184 56.477 56.100 0.322 0.000 1.251 94 R CB -0.921 29.532 30.300 0.254 0.000 3.538 94 R HN 0.623 nan 8.270 nan 0.000 0.512 95 Y N 0.112 120.524 120.300 0.187 0.000 2.635 95 Y HA 0.223 4.772 4.550 -0.001 0.000 0.261 95 Y C 1.024 176.814 175.900 -0.183 0.000 1.797 95 Y CA 0.090 58.196 58.100 0.010 0.000 1.049 95 Y CB -0.060 38.460 38.460 0.099 0.000 3.420 95 Y HN 0.150 nan 8.280 nan 0.000 0.304 96 V N 1.251 120.741 119.914 -0.707 0.000 2.380 96 V HA -0.340 3.779 4.120 -0.001 0.000 0.251 96 V C 1.745 177.503 176.094 -0.560 0.000 1.063 96 V CA 2.698 64.423 62.300 -0.957 0.000 1.055 96 V CB -0.936 29.800 31.823 -1.810 0.000 0.657 96 V HN 0.759 nan 8.190 nan 0.000 0.455 97 Y N 0.297 120.569 120.300 -0.048 0.000 2.165 97 Y HA -0.206 4.344 4.550 -0.001 0.000 0.286 97 Y C 2.886 178.827 175.900 0.068 0.000 1.155 97 Y CA 1.724 59.890 58.100 0.109 0.000 1.164 97 Y CB -0.900 37.779 38.460 0.364 0.000 0.978 97 Y HN 0.149 nan 8.280 nan 0.000 0.513 98 S N -0.436 115.454 115.700 0.316 0.000 2.383 98 S HA -0.116 4.354 4.470 -0.001 0.000 0.227 98 S C 2.418 177.013 174.600 -0.008 0.000 1.026 98 S CA 0.957 59.316 58.200 0.266 0.000 0.981 98 S CB -0.901 62.464 63.200 0.275 0.000 0.818 98 S HN 0.646 nan 8.310 nan 0.000 0.472 99 G N 1.366 110.062 108.800 -0.173 0.000 2.514 99 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.217 99 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.217 99 G C 1.465 176.311 174.900 -0.090 0.000 1.198 99 G CA 1.348 46.287 45.100 -0.269 0.000 0.780 99 G HN 0.428 nan 8.290 nan 0.000 0.565 100 V N 1.478 121.332 119.914 -0.101 0.000 2.307 100 V HA -0.076 4.043 4.120 -0.001 0.000 0.245 100 V C 3.329 179.374 176.094 -0.082 0.000 1.045 100 V CA 2.038 64.325 62.300 -0.022 0.000 1.024 100 V CB -0.872 30.903 31.823 -0.081 0.000 0.651 100 V HN 0.506 nan 8.190 nan 0.000 0.449 101 A N -1.119 121.546 122.820 -0.258 0.000 1.902 101 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 101 A C 2.078 179.410 177.584 -0.420 0.000 1.181 101 A CA 1.842 53.580 52.037 -0.498 0.000 0.623 101 A CB -0.741 17.478 19.000 -1.301 0.000 0.818 101 A HN 0.562 nan 8.150 nan 0.000 0.443 102 Y N 0.427 120.526 120.300 -0.334 0.000 2.200 102 Y HA -0.125 4.424 4.550 -0.001 0.000 0.290 102 Y C 3.041 178.921 175.900 -0.034 0.000 1.137 102 Y CA 1.681 59.648 58.100 -0.221 0.000 1.163 102 Y CB -0.212 38.138 38.460 -0.183 0.000 0.988 102 Y HN 0.282 nan 8.280 nan 0.000 0.518 103 S N -0.453 115.361 115.700 0.190 0.000 2.371 103 S HA -0.122 4.347 4.470 -0.001 0.000 0.224 103 S C 2.304 176.973 174.600 0.114 0.000 1.029 103 S CA 0.834 59.171 58.200 0.229 0.000 0.978 103 S CB -0.581 62.858 63.200 0.399 0.000 0.833 103 S HN 0.484 nan 8.310 nan 0.000 0.466 104 A N 1.601 124.450 122.820 0.048 0.000 1.972 104 A HA 0.108 4.428 4.320 -0.001 0.000 0.219 104 A C 2.264 179.841 177.584 -0.010 0.000 1.169 104 A CA 1.583 53.622 52.037 0.005 0.000 0.635 104 A CB -0.905 18.078 19.000 -0.027 0.000 0.810 104 A HN 0.505 nan 8.150 nan 0.000 0.446 105 A N -0.059 122.735 122.820 -0.044 0.000 2.070 105 A HA -0.117 4.203 4.320 -0.001 0.000 0.220 105 A C 1.997 179.667 177.584 0.144 0.000 1.159 105 A CA 1.501 53.506 52.037 -0.054 0.000 0.656 105 A CB -0.361 18.443 19.000 -0.327 0.000 0.800 105 A HN 0.574 nan 8.150 nan 0.000 0.453 106 K N -1.324 119.199 120.400 0.205 0.000 2.148 106 K HA 0.028 4.347 4.320 -0.001 0.000 0.204 106 K C 1.230 177.876 176.600 0.077 0.000 1.050 106 K CA 0.685 57.077 56.287 0.174 0.000 0.942 106 K CB -0.319 32.241 32.500 0.099 0.000 0.724 106 K HN 0.761 nan 8.250 nan 0.000 0.446 107 G N 2.006 110.828 108.800 0.038 0.000 2.160 107 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.244 107 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.244 107 G C -0.036 174.852 174.900 -0.020 0.000 1.022 107 G CA 0.306 45.409 45.100 0.006 0.000 0.741 107 G HN 0.248 nan 8.290 nan 0.000 0.508 108 T N 0.926 115.458 114.554 -0.037 0.000 2.832 108 T HA 0.324 4.674 4.350 -0.001 0.000 0.296 108 T C 0.751 175.378 174.700 -0.121 0.000 0.968 108 T CA -0.258 61.798 62.100 -0.073 0.000 1.107 108 T CB 0.771 69.589 68.868 -0.083 0.000 0.916 108 T HN 0.413 nan 8.240 nan 0.000 0.517 109 N N 1.984 120.614 118.700 -0.116 0.000 2.223 109 N HA -0.024 4.715 4.740 -0.001 0.000 0.271 109 N C 1.424 176.803 175.510 -0.218 0.000 1.315 109 N CA 1.658 54.629 53.050 -0.133 0.000 0.835 109 N CB -0.042 38.380 38.487 -0.108 0.000 1.066 109 N HN 0.977 nan 8.380 nan 0.000 0.486 110 G N 3.475 112.151 108.800 -0.207 0.000 2.212 110 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.266 110 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.266 110 G C 0.502 175.130 174.900 -0.454 0.000 0.978 110 G CA 0.454 45.376 45.100 -0.298 0.000 0.632 110 G HN 0.595 nan 8.290 nan 0.000 0.537 111 M N 2.585 121.956 119.600 -0.381 0.000 3.590 111 M HA 0.268 4.747 4.480 -0.001 0.000 0.214 111 M C 0.212 176.490 176.300 -0.036 0.000 1.306 111 M CA -0.259 54.852 55.300 -0.315 0.000 1.479 111 M CB 0.039 32.447 32.600 -0.320 0.000 1.083 111 M HN 0.432 nan 8.290 nan 0.000 0.617 112 D N -0.572 119.849 120.400 0.035 0.000 2.451 112 D HA 0.183 4.823 4.640 -0.001 0.000 0.259 112 D C 1.060 177.417 176.300 0.095 0.000 1.201 112 D CA -0.645 53.386 54.000 0.051 0.000 1.028 112 D CB 0.820 41.640 40.800 0.034 0.000 1.095 112 D HN 0.183 nan 8.370 nan 0.000 0.539 113 L N -0.534 120.719 121.223 0.051 0.000 2.021 113 L HA -0.230 4.110 4.340 -0.001 0.000 0.215 113 L C 2.010 178.913 176.870 0.054 0.000 1.074 113 L CA 1.886 56.750 54.840 0.039 0.000 0.760 113 L CB -0.461 41.611 42.059 0.022 0.000 0.889 113 L HN 0.493 nan 8.230 nan 0.000 0.433 114 D N -1.020 119.422 120.400 0.069 0.000 2.104 114 D HA -0.249 4.390 4.640 -0.001 0.000 0.194 114 D C 1.804 178.147 176.300 0.072 0.000 0.994 114 D CA 1.557 55.596 54.000 0.065 0.000 0.830 114 D CB -0.113 40.730 40.800 0.072 0.000 0.959 114 D HN 0.432 nan 8.370 nan 0.000 0.452 115 W N 1.301 122.574 121.300 -0.046 0.000 2.355 115 W HA -0.229 4.431 4.660 -0.002 0.000 0.309 115 W C 2.581 179.052 176.519 -0.081 0.000 1.206 115 W CA 1.226 58.535 57.345 -0.060 0.000 1.284 115 W CB -0.609 28.800 29.460 -0.084 0.000 1.145 115 W HN -0.007 nan 8.180 nan 0.000 0.502 116 C N 0.276 119.619 119.300 0.072 0.000 2.411 116 C HA -0.202 4.257 4.460 -0.001 0.000 0.279 116 C C 2.659 177.625 174.990 -0.040 0.000 1.288 116 C CA 1.115 60.049 59.018 -0.139 0.000 1.764 116 C CB -1.745 26.009 27.740 0.024 0.000 1.974 116 C HN 0.516 nan 8.230 nan 0.000 0.498 117 L N 0.909 122.081 121.223 -0.084 0.000 2.072 117 L HA -0.088 4.251 4.340 -0.001 0.000 0.205 117 L C 2.553 179.334 176.870 -0.147 0.000 1.079 117 L CA 1.875 56.645 54.840 -0.118 0.000 0.752 117 L CB -0.840 41.178 42.059 -0.068 0.000 0.906 117 L HN 0.229 nan 8.230 nan 0.000 0.436 118 Q N 0.344 120.038 119.800 -0.176 0.000 2.156 118 Q HA -0.195 4.144 4.340 -0.001 0.000 0.211 118 Q C -0.015 175.904 176.000 -0.134 0.000 0.995 118 Q CA 2.447 58.153 55.803 -0.162 0.000 0.877 118 Q CB -2.337 26.266 28.738 -0.225 0.000 0.920 118 Q HN 0.460 nan 8.270 nan 0.000 0.416 119 P HA -0.095 nan 4.420 nan 0.000 0.219 119 P C 0.555 177.934 177.300 0.132 0.000 1.146 119 P CA 1.225 64.278 63.100 -0.078 0.000 0.808 119 P CB -0.011 31.613 31.700 -0.126 0.000 0.779 120 D N -1.303 119.080 120.400 -0.028 0.000 2.333 120 D HA 0.011 4.650 4.640 -0.001 0.000 0.208 120 D C 0.372 176.666 176.300 -0.010 0.000 0.984 120 D CA 0.237 54.154 54.000 -0.139 0.000 0.873 120 D CB -0.087 40.405 40.800 -0.514 0.000 0.935 120 D HN -0.029 nan 8.370 nan 0.000 0.521 121 V N 0.531 120.494 119.914 0.082 0.000 2.557 121 V HA 0.259 4.379 4.120 -0.001 0.000 0.301 121 V C 1.658 177.938 176.094 0.310 0.000 1.026 121 V CA 1.435 63.832 62.300 0.163 0.000 1.137 121 V CB 0.659 32.535 31.823 0.089 0.000 0.917 121 V HN 0.504 nan 8.190 nan 0.000 0.484 122 G N 3.937 112.919 108.800 0.304 0.000 2.218 122 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.216 122 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.216 122 G C 0.013 175.121 174.900 0.347 0.000 0.994 122 G CA -0.155 45.149 45.100 0.341 0.000 0.637 122 G HN 0.546 nan 8.290 nan 0.000 0.505 123 L N 1.422 122.718 121.223 0.122 0.000 2.371 123 L HA 0.460 4.799 4.340 -0.001 0.000 0.272 123 L C 1.369 178.428 176.870 0.315 0.000 1.124 123 L CA -0.809 53.949 54.840 -0.137 0.000 0.816 123 L CB 1.009 42.755 42.059 -0.521 0.000 1.129 123 L HN 0.132 nan 8.230 nan 0.000 0.448 124 L N 3.241 124.592 121.223 0.213 0.000 2.559 124 L HA -0.040 4.299 4.340 -0.001 0.000 0.282 124 L C 0.452 177.402 176.870 0.133 0.000 1.232 124 L CA 0.538 55.361 54.840 -0.027 0.000 0.885 124 L CB 0.244 42.240 42.059 -0.104 0.000 1.131 124 L HN 0.556 nan 8.230 nan 0.000 0.498 125 K N 4.764 125.073 120.400 -0.150 0.000 2.143 125 K HA 0.348 4.667 4.320 -0.001 0.000 0.272 125 K C -2.274 174.299 176.600 -0.045 0.000 1.001 125 K CA -1.610 54.557 56.287 -0.200 0.000 0.915 125 K CB 1.125 33.328 32.500 -0.495 0.000 1.047 125 K HN 0.235 nan 8.250 nan 0.000 0.458 126 P HA 0.022 nan 4.420 nan 0.000 0.272 126 P C -0.390 176.900 177.300 -0.016 0.000 1.223 126 P CA -0.140 62.962 63.100 0.003 0.000 0.784 126 P CB 0.592 32.326 31.700 0.057 0.000 0.923 127 D N 0.204 120.584 120.400 -0.034 0.000 2.224 127 D HA -0.023 4.616 4.640 -0.001 0.000 0.205 127 D C 0.442 176.721 176.300 -0.035 0.000 0.965 127 D CA 1.422 55.391 54.000 -0.052 0.000 0.852 127 D CB 0.199 40.959 40.800 -0.068 0.000 0.947 127 D HN 0.131 nan 8.370 nan 0.000 0.494 128 L N -0.319 120.897 121.223 -0.012 0.000 2.482 128 L HA 0.336 4.675 4.340 -0.001 0.000 0.263 128 L C -1.430 175.459 176.870 0.032 0.000 0.957 128 L CA -0.216 54.621 54.840 -0.004 0.000 0.836 128 L CB 2.577 44.621 42.059 -0.024 0.000 1.324 128 L HN -0.381 nan 8.230 nan 0.000 0.406 129 T N 6.000 120.576 114.554 0.037 0.000 2.833 129 T HA 0.553 4.902 4.350 -0.001 0.000 0.297 129 T C -1.129 173.588 174.700 0.029 0.000 1.015 129 T CA -0.306 61.830 62.100 0.060 0.000 0.963 129 T CB 0.829 69.733 68.868 0.061 0.000 0.955 129 T HN 0.323 nan 8.240 nan 0.000 0.449 130 L N 4.038 125.289 121.223 0.047 0.000 2.272 130 L HA 0.543 4.883 4.340 -0.001 0.000 0.289 130 L C -0.589 176.321 176.870 0.067 0.000 1.032 130 L CA -0.864 53.998 54.840 0.038 0.000 0.810 130 L CB 0.643 42.713 42.059 0.018 0.000 1.205 130 L HN 0.625 nan 8.230 nan 0.000 0.422 131 F N 5.274 125.159 119.950 -0.108 0.000 2.361 131 F HA 0.423 4.950 4.527 -0.001 0.000 0.364 131 F C -0.241 175.475 175.800 -0.139 0.000 1.117 131 F CA -0.752 57.150 58.000 -0.164 0.000 1.071 131 F CB 0.753 39.623 39.000 -0.217 0.000 1.188 131 F HN 0.250 nan 8.300 nan 0.000 0.464 132 L N 6.101 126.942 121.223 -0.637 0.000 2.363 132 L HA 0.241 4.580 4.340 -0.001 0.000 0.286 132 L C 0.463 176.875 176.870 -0.764 0.000 1.106 132 L CA -0.268 54.274 54.840 -0.497 0.000 0.859 132 L CB 0.252 42.116 42.059 -0.325 0.000 1.223 132 L HN 0.618 nan 8.230 nan 0.000 0.446 133 S N 2.856 118.272 115.700 -0.473 0.000 2.578 133 S HA 0.646 5.116 4.470 -0.001 0.000 0.283 133 S C -0.291 174.215 174.600 -0.157 0.000 1.195 133 S CA -0.274 57.742 58.200 -0.307 0.000 1.050 133 S CB 1.778 64.985 63.200 0.011 0.000 1.012 133 S HN 0.623 nan 8.310 nan 0.000 0.511 134 T N 2.035 116.525 114.554 -0.105 0.000 2.853 134 T HA 0.381 4.730 4.350 -0.001 0.000 0.311 134 T C -0.293 174.394 174.700 -0.023 0.000 1.307 134 T CA -0.485 61.579 62.100 -0.060 0.000 1.019 134 T CB 1.696 70.522 68.868 -0.071 0.000 1.264 134 T HN 0.583 nan 8.240 nan 0.000 0.497 135 Q N 0.870 120.662 119.800 -0.013 0.000 2.396 135 Q HA 0.175 4.515 4.340 -0.001 0.000 0.209 135 Q C -0.131 175.869 176.000 0.000 0.000 0.906 135 Q CA 0.363 56.166 55.803 -0.001 0.000 0.927 135 Q CB 0.209 28.948 28.738 0.001 0.000 1.069 135 Q HN 0.573 nan 8.270 nan 0.000 0.523 136 D N 1.030 121.426 120.400 -0.005 0.000 2.608 136 D HA 0.092 4.731 4.640 -0.001 0.000 0.224 136 D C -0.724 175.578 176.300 0.004 0.000 1.123 136 D CA -0.036 53.964 54.000 -0.000 0.000 1.030 136 D CB 0.052 40.850 40.800 -0.004 0.000 1.093 136 D HN -0.200 nan 8.370 nan 0.000 0.497 137 V N 2.565 122.485 119.914 0.011 0.000 2.572 137 V HA 0.027 4.147 4.120 -0.001 0.000 0.291 137 V C 0.836 176.950 176.094 0.033 0.000 1.039 137 V CA -0.278 62.034 62.300 0.020 0.000 1.055 137 V CB 1.047 32.882 31.823 0.020 0.000 0.969 137 V HN 0.585 nan 8.190 nan 0.000 0.482 138 D N 3.578 124.006 120.400 0.047 0.000 2.705 138 D HA -0.208 4.431 4.640 -0.001 0.000 0.240 138 D C 0.315 176.645 176.300 0.049 0.000 1.137 138 D CA 0.399 54.438 54.000 0.064 0.000 0.677 138 D CB -0.927 39.919 40.800 0.075 0.000 1.049 138 D HN 0.645 nan 8.370 nan 0.000 0.427 139 N N 1.088 119.810 118.700 0.037 0.000 2.411 139 N HA -0.050 4.689 4.740 -0.001 0.000 0.282 139 N C 1.277 176.805 175.510 0.030 0.000 1.322 139 N CA 0.773 53.839 53.050 0.027 0.000 0.943 139 N CB -0.145 38.352 38.487 0.016 0.000 1.266 139 N HN 0.559 nan 8.380 nan 0.000 0.486 140 N N 3.074 121.791 118.700 0.029 0.000 2.094 140 N HA -0.231 4.509 4.740 -0.001 0.000 0.191 140 N C 1.280 176.803 175.510 0.023 0.000 1.023 140 N CA 1.324 54.391 53.050 0.029 0.000 0.857 140 N CB 0.101 38.603 38.487 0.025 0.000 1.013 140 N HN 0.607 nan 8.380 nan 0.000 0.426 141 A N 0.258 123.089 122.820 0.018 0.000 2.015 141 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 141 A C 1.697 179.289 177.584 0.013 0.000 1.163 141 A CA 1.180 53.225 52.037 0.014 0.000 0.646 141 A CB -0.152 18.854 19.000 0.010 0.000 0.806 141 A HN 0.434 nan 8.150 nan 0.000 0.448 142 E N -0.261 119.948 120.200 0.015 0.000 2.476 142 E HA 0.033 4.383 4.350 -0.001 0.000 0.196 142 E C 0.069 176.682 176.600 0.023 0.000 1.029 142 E CA -0.315 56.094 56.400 0.014 0.000 0.896 142 E CB 0.160 29.866 29.700 0.009 0.000 1.012 142 E HN 0.621 nan 8.360 nan 0.000 0.475 143 K N 0.894 121.311 120.400 0.028 0.000 2.491 143 K HA -0.000 4.319 4.320 -0.001 0.000 0.279 143 K C 0.413 177.031 176.600 0.031 0.000 1.026 143 K CA 0.416 56.724 56.287 0.036 0.000 1.070 143 K CB 1.091 33.613 32.500 0.036 0.000 0.887 143 K HN -0.176 nan 8.250 nan 0.000 0.481 144 S N 3.468 119.190 115.700 0.036 0.000 3.009 144 S HA 0.062 4.531 4.470 -0.001 0.000 0.243 144 S C 0.658 175.272 174.600 0.025 0.000 1.012 144 S CA 0.211 58.428 58.200 0.029 0.000 1.113 144 S CB -1.317 61.903 63.200 0.033 0.000 0.827 144 S HN 0.836 nan 8.310 nan 0.000 0.495 145 G N 0.146 108.960 108.800 0.024 0.000 2.635 145 G HA2 0.126 4.085 3.960 -0.001 0.000 0.264 145 G HA3 0.126 4.085 3.960 -0.001 0.000 0.264 145 G C 0.066 174.975 174.900 0.015 0.000 0.583 145 G CA 0.481 45.593 45.100 0.020 0.000 1.071 145 G HN 1.220 nan 8.290 nan 0.000 0.270 146 F N -0.254 119.704 119.950 0.013 0.000 3.348 146 F HA 0.495 5.021 4.527 -0.001 0.000 0.380 146 F C 1.604 177.407 175.800 0.005 0.000 1.182 146 F CA 1.005 59.010 58.000 0.008 0.000 0.790 146 F CB -0.128 38.876 39.000 0.006 0.000 1.777 146 F HN 1.981 nan 8.300 nan 0.000 0.478 147 G N -1.036 107.769 108.800 0.009 0.000 3.611 147 G HA2 0.405 4.364 3.960 -0.001 0.000 0.217 147 G HA3 0.405 4.364 3.960 -0.001 0.000 0.217 147 G C -0.374 174.533 174.900 0.011 0.000 1.023 147 G CA 0.887 45.991 45.100 0.006 0.000 0.887 147 G HN 1.391 nan 8.290 nan 0.000 0.420 148 D N 0.629 121.039 120.400 0.015 0.000 4.227 148 D HA -0.013 4.627 4.640 -0.001 0.000 0.220 148 D C -0.082 176.227 176.300 0.015 0.000 1.428 148 D CA 0.377 54.392 54.000 0.026 0.000 0.971 148 D CB -0.297 40.520 40.800 0.030 0.000 0.411 148 D HN 0.564 nan 8.370 nan 0.000 0.177 149 E N 1.548 121.762 120.200 0.023 0.000 2.342 149 E HA 0.246 4.596 4.350 -0.001 0.000 0.257 149 E C 1.271 177.867 176.600 -0.006 0.000 1.150 149 E CA -0.797 55.598 56.400 -0.009 0.000 0.926 149 E CB 0.804 30.501 29.700 -0.004 0.000 1.074 149 E HN 0.350 nan 8.360 nan 0.000 0.449 150 R N 0.480 120.914 120.500 -0.110 0.000 2.119 150 R HA -0.214 4.125 4.340 -0.001 0.000 0.246 150 R C 1.485 177.854 176.300 0.116 0.000 1.146 150 R CA 1.786 57.809 56.100 -0.129 0.000 0.962 150 R CB -0.103 29.951 30.300 -0.410 0.000 0.863 150 R HN 0.550 nan 8.270 nan 0.000 0.442 151 Y N 0.761 121.175 120.300 0.191 0.000 2.544 151 Y HA 0.093 4.642 4.550 -0.001 0.000 0.286 151 Y C 0.405 176.536 175.900 0.385 0.000 1.141 151 Y CA 0.040 58.372 58.100 0.387 0.000 1.299 151 Y CB -0.057 38.775 38.460 0.620 0.000 1.030 151 Y HN 0.032 nan 8.280 nan 0.000 0.543 152 E N 2.033 122.456 120.200 0.373 0.000 2.443 152 E HA 0.049 4.398 4.350 -0.001 0.000 0.310 152 E C 0.227 176.955 176.600 0.215 0.000 1.202 152 E CA 0.220 56.778 56.400 0.263 0.000 1.301 152 E CB -0.652 29.150 29.700 0.170 0.000 1.104 152 E HN 0.251 nan 8.360 nan 0.000 0.487 153 T N -3.387 111.321 114.554 0.258 0.000 2.900 153 T HA 0.232 4.582 4.350 -0.001 0.000 0.295 153 T C 0.945 175.751 174.700 0.176 0.000 1.044 153 T CA -0.850 61.366 62.100 0.194 0.000 0.995 153 T CB 1.819 70.805 68.868 0.196 0.000 1.072 153 T HN -0.053 nan 8.240 nan 0.000 0.473 154 V N 1.798 121.785 119.914 0.122 0.000 2.295 154 V HA -0.093 4.026 4.120 -0.001 0.000 0.246 154 V C 2.714 178.863 176.094 0.091 0.000 1.049 154 V CA 1.894 64.249 62.300 0.091 0.000 1.024 154 V CB -0.739 31.123 31.823 0.066 0.000 0.648 154 V HN 0.892 nan 8.190 nan 0.000 0.447 155 K N -0.551 119.916 120.400 0.111 0.000 2.009 155 K HA -0.181 4.139 4.320 -0.001 0.000 0.210 155 K C 1.888 178.578 176.600 0.150 0.000 1.049 155 K CA 1.827 58.182 56.287 0.113 0.000 0.929 155 K CB -0.659 31.912 32.500 0.118 0.000 0.714 155 K HN 0.405 nan 8.250 nan 0.000 0.440 156 F N 1.526 121.499 119.950 0.038 0.000 2.128 156 F HA -0.131 4.395 4.527 -0.001 0.000 0.295 156 F C 2.026 177.826 175.800 0.001 0.000 1.100 156 F CA 1.352 59.364 58.000 0.019 0.000 1.260 156 F CB -0.287 38.744 39.000 0.051 0.000 1.009 156 F HN 0.051 nan 8.300 nan 0.000 0.476 157 Q N 0.333 120.103 119.800 -0.050 0.000 2.135 157 Q HA -0.252 4.088 4.340 -0.001 0.000 0.204 157 Q C 2.138 178.047 176.000 -0.152 0.000 0.981 157 Q CA 1.826 57.551 55.803 -0.130 0.000 0.856 157 Q CB -0.518 28.246 28.738 0.044 0.000 0.902 157 Q HN 0.471 nan 8.270 nan 0.000 0.425 158 E N 0.761 120.917 120.200 -0.072 0.000 2.085 158 E HA -0.148 4.202 4.350 -0.001 0.000 0.194 158 E C 1.877 178.414 176.600 -0.104 0.000 0.994 158 E CA 1.262 57.631 56.400 -0.051 0.000 0.801 158 E CB 0.092 29.788 29.700 -0.007 0.000 0.743 158 E HN 0.220 nan 8.360 nan 0.000 0.453 159 K N -0.594 119.705 120.400 -0.168 0.000 2.026 159 K HA -0.089 4.230 4.320 -0.001 0.000 0.208 159 K C 1.980 178.389 176.600 -0.318 0.000 1.048 159 K CA 1.365 57.531 56.287 -0.202 0.000 0.929 159 K CB -0.080 32.322 32.500 -0.164 0.000 0.713 159 K HN 0.021 nan 8.250 nan 0.000 0.439 160 V N 1.811 121.387 119.914 -0.563 0.000 2.720 160 V HA -0.228 3.891 4.120 -0.001 0.000 0.256 160 V C 2.176 178.142 176.094 -0.213 0.000 1.082 160 V CA 1.454 63.391 62.300 -0.605 0.000 1.101 160 V CB -0.444 30.759 31.823 -1.034 0.000 0.693 160 V HN 0.298 nan 8.190 nan 0.000 0.479 161 K N 0.055 120.395 120.400 -0.099 0.000 1.985 161 K HA -0.261 4.059 4.320 -0.001 0.000 0.210 161 K C 2.381 179.013 176.600 0.053 0.000 1.047 161 K CA 2.015 58.338 56.287 0.061 0.000 0.932 161 K CB -0.109 32.406 32.500 0.025 0.000 0.716 161 K HN 0.423 nan 8.250 nan 0.000 0.439 162 Q N -0.292 119.497 119.800 -0.018 0.000 2.061 162 Q HA -0.127 4.212 4.340 -0.001 0.000 0.204 162 Q C 2.018 177.998 176.000 -0.034 0.000 0.984 162 Q CA 2.379 58.170 55.803 -0.020 0.000 0.846 162 Q CB -0.379 28.339 28.738 -0.033 0.000 0.902 162 Q HN 0.317 nan 8.270 nan 0.000 0.421 163 T N 0.220 114.724 114.554 -0.084 0.000 2.788 163 T HA -0.133 4.217 4.350 -0.001 0.000 0.268 163 T C 1.261 175.898 174.700 -0.104 0.000 1.044 163 T CA 1.003 63.030 62.100 -0.121 0.000 1.139 163 T CB -0.348 68.394 68.868 -0.211 0.000 0.867 163 T HN 0.129 nan 8.240 nan 0.000 0.454 164 F N 1.020 120.876 119.950 -0.156 0.000 2.134 164 F HA -0.044 4.483 4.527 -0.001 0.000 0.299 164 F C 2.231 177.843 175.800 -0.314 0.000 1.097 164 F CA 0.900 58.770 58.000 -0.217 0.000 1.264 164 F CB -0.438 38.459 39.000 -0.173 0.000 1.001 164 F HN 0.061 nan 8.300 nan 0.000 0.479 165 M N -0.110 119.475 119.600 -0.026 0.000 2.077 165 M HA -0.176 4.304 4.480 -0.001 0.000 0.261 165 M C 2.197 178.459 176.300 -0.063 0.000 1.070 165 M CA 1.397 56.641 55.300 -0.092 0.000 1.125 165 M CB -1.341 31.237 32.600 -0.037 0.000 1.339 165 M HN -0.033 nan 8.290 nan 0.000 0.409 166 K N -0.001 120.378 120.400 -0.035 0.000 2.015 166 K HA -0.241 4.078 4.320 -0.001 0.000 0.216 166 K C 1.992 178.584 176.600 -0.013 0.000 1.052 166 K CA 1.874 58.147 56.287 -0.024 0.000 0.937 166 K CB -0.730 31.756 32.500 -0.023 0.000 0.719 166 K HN 0.222 nan 8.250 nan 0.000 0.446 167 L N 1.439 122.657 121.223 -0.008 0.000 2.079 167 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 167 L C 1.989 178.889 176.870 0.051 0.000 1.081 167 L CA 1.512 56.374 54.840 0.037 0.000 0.752 167 L CB -0.317 41.776 42.059 0.055 0.000 0.896 167 L HN 0.192 nan 8.230 nan 0.000 0.433 168 L N -0.726 120.480 121.223 -0.029 0.000 2.044 168 L HA -0.139 4.200 4.340 -0.001 0.000 0.205 168 L C 2.301 179.133 176.870 -0.063 0.000 1.075 168 L CA 1.139 55.918 54.840 -0.102 0.000 0.747 168 L CB -0.837 41.051 42.059 -0.286 0.000 0.903 168 L HN 0.253 nan 8.230 nan 0.000 0.435 169 D N 0.338 120.704 120.400 -0.057 0.000 2.123 169 D HA -0.184 4.455 4.640 -0.001 0.000 0.196 169 D C 2.110 178.406 176.300 -0.007 0.000 0.992 169 D CA 1.156 55.136 54.000 -0.033 0.000 0.833 169 D CB -0.133 40.651 40.800 -0.027 0.000 0.954 169 D HN 0.261 nan 8.370 nan 0.000 0.455 170 K N 0.614 121.019 120.400 0.008 0.000 1.987 170 K HA -0.153 4.166 4.320 -0.001 0.000 0.216 170 K C 2.052 178.677 176.600 0.041 0.000 1.051 170 K CA 0.886 57.189 56.287 0.027 0.000 0.942 170 K CB -0.219 32.304 32.500 0.038 0.000 0.722 170 K HN 0.120 nan 8.250 nan 0.000 0.444 171 E N 0.811 121.053 120.200 0.070 0.000 2.160 171 E HA -0.180 4.169 4.350 -0.001 0.000 0.195 171 E C 2.050 178.678 176.600 0.048 0.000 0.991 171 E CA 0.951 57.407 56.400 0.093 0.000 0.810 171 E CB -0.091 29.722 29.700 0.189 0.000 0.742 171 E HN 0.293 nan 8.360 nan 0.000 0.466 172 I N 0.347 120.927 120.570 0.016 0.000 2.141 172 I HA -0.254 3.916 4.170 -0.001 0.000 0.236 172 I C 2.571 178.690 176.117 0.003 0.000 1.071 172 I CA 1.041 62.339 61.300 -0.002 0.000 1.345 172 I CB -0.103 37.884 38.000 -0.023 0.000 1.066 172 I HN -0.041 nan 8.210 nan 0.000 0.406 173 R N 1.538 122.040 120.500 0.003 0.000 2.355 173 R HA -0.179 4.160 4.340 -0.001 0.000 0.219 173 R C 1.748 178.055 176.300 0.011 0.000 1.107 173 R CA 1.463 57.566 56.100 0.005 0.000 1.021 173 R CB -0.365 29.937 30.300 0.003 0.000 0.852 173 R HN 0.204 nan 8.270 nan 0.000 0.475 174 K N -0.900 119.511 120.400 0.018 0.000 2.374 174 K HA 0.134 4.454 4.320 -0.001 0.000 0.196 174 K C 0.230 176.842 176.600 0.019 0.000 1.023 174 K CA 0.622 56.923 56.287 0.023 0.000 1.103 174 K CB 0.374 32.896 32.500 0.037 0.000 0.848 174 K HN 0.397 nan 8.250 nan 0.000 0.528 175 G N 1.144 109.951 108.800 0.012 0.000 2.154 175 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.186 175 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.186 175 G C -0.677 174.226 174.900 0.004 0.000 1.000 175 G CA -0.041 45.063 45.100 0.007 0.000 0.664 175 G HN 0.392 nan 8.290 nan 0.000 0.513 176 D N 1.384 121.788 120.400 0.007 0.000 2.359 176 D HA 0.401 5.041 4.640 -0.001 0.000 0.230 176 D C 1.298 177.594 176.300 -0.007 0.000 1.118 176 D CA -0.148 53.854 54.000 0.003 0.000 0.844 176 D CB 0.630 41.444 40.800 0.022 0.000 1.059 176 D HN 0.582 nan 8.370 nan 0.000 0.493 177 E N 0.991 121.182 120.200 -0.014 0.000 2.501 177 E HA 0.025 4.374 4.350 -0.001 0.000 0.200 177 E C 0.678 177.263 176.600 -0.024 0.000 1.016 177 E CA -0.129 56.260 56.400 -0.019 0.000 0.921 177 E CB 0.101 29.790 29.700 -0.019 0.000 1.034 177 E HN 0.233 nan 8.360 nan 0.000 0.468 178 S N 0.572 116.258 115.700 -0.023 0.000 2.593 178 S HA 0.189 4.658 4.470 -0.001 0.000 0.217 178 S C 0.678 175.266 174.600 -0.020 0.000 0.966 178 S CA -0.466 57.720 58.200 -0.023 0.000 0.914 178 S CB -0.432 62.755 63.200 -0.021 0.000 0.776 178 S HN 0.210 nan 8.310 nan 0.000 0.523 179 I N 2.290 122.841 120.570 -0.031 0.000 2.339 179 I HA 0.343 4.512 4.170 -0.001 0.000 0.290 179 I C -0.639 175.454 176.117 -0.040 0.000 0.994 179 I CA -0.298 60.970 61.300 -0.054 0.000 1.191 179 I CB 1.849 39.786 38.000 -0.104 0.000 1.343 179 I HN 0.018 nan 8.210 nan 0.000 0.458 180 T N 6.622 121.163 114.554 -0.022 0.000 2.812 180 T HA 0.485 4.834 4.350 -0.001 0.000 0.282 180 T C -0.231 174.486 174.700 0.028 0.000 0.990 180 T CA -0.462 61.634 62.100 -0.006 0.000 0.960 180 T CB 1.418 70.280 68.868 -0.010 0.000 0.948 180 T HN 0.107 nan 8.240 nan 0.000 0.438 181 I N 3.661 124.255 120.570 0.038 0.000 2.342 181 I HA 0.347 4.517 4.170 -0.001 0.000 0.291 181 I C 0.032 176.178 176.117 0.049 0.000 1.010 181 I CA -1.166 60.192 61.300 0.098 0.000 1.308 181 I CB 0.837 38.898 38.000 0.103 0.000 1.400 181 I HN 0.322 nan 8.210 nan 0.000 0.488 182 V N 5.576 125.504 119.914 0.024 0.000 2.378 182 V HA 0.210 4.329 4.120 -0.001 0.000 0.288 182 V C -0.123 175.950 176.094 -0.035 0.000 1.016 182 V CA -0.863 61.430 62.300 -0.011 0.000 0.840 182 V CB 1.753 33.561 31.823 -0.026 0.000 0.994 182 V HN 0.693 nan 8.190 nan 0.000 0.431 183 D N 4.189 124.578 120.400 -0.019 0.000 2.371 183 D HA 0.182 4.821 4.640 -0.001 0.000 0.256 183 D C 0.646 176.924 176.300 -0.038 0.000 1.193 183 D CA 0.017 54.000 54.000 -0.027 0.000 0.881 183 D CB 1.761 42.556 40.800 -0.010 0.000 1.143 183 D HN 0.419 nan 8.370 nan 0.000 0.473 184 V N 0.848 120.728 119.914 -0.057 0.000 3.176 184 V HA 0.286 4.405 4.120 -0.001 0.000 0.332 184 V C 0.396 176.466 176.094 -0.040 0.000 1.414 184 V CA -0.445 61.824 62.300 -0.050 0.000 1.133 184 V CB -0.540 31.240 31.823 -0.071 0.000 1.088 184 V HN 0.454 nan 8.190 nan 0.000 0.473 185 T N 2.730 117.264 114.554 -0.033 0.000 2.871 185 T HA 0.156 4.506 4.350 -0.001 0.000 0.296 185 T C 0.877 175.567 174.700 -0.016 0.000 0.998 185 T CA 1.433 63.520 62.100 -0.023 0.000 1.162 185 T CB -0.296 68.562 68.868 -0.016 0.000 0.947 185 T HN 0.782 nan 8.240 nan 0.000 0.536 186 N N 0.253 118.945 118.700 -0.014 0.000 2.863 186 N HA -0.176 4.564 4.740 -0.001 0.000 0.245 186 N C -0.368 175.137 175.510 -0.009 0.000 1.001 186 N CA 0.952 53.996 53.050 -0.009 0.000 0.901 186 N CB -0.636 37.847 38.487 -0.006 0.000 1.124 186 N HN 0.592 nan 8.380 nan 0.000 0.582 187 K N 0.754 121.146 120.400 -0.013 0.000 2.118 187 K HA 0.480 4.800 4.320 -0.001 0.000 0.267 187 K C 0.785 177.379 176.600 -0.011 0.000 0.991 187 K CA -0.139 56.141 56.287 -0.011 0.000 0.916 187 K CB 1.284 33.777 32.500 -0.012 0.000 1.041 187 K HN 0.105 nan 8.250 nan 0.000 0.455 188 G N 1.081 109.877 108.800 -0.008 0.000 2.547 188 G HA2 0.196 4.155 3.960 -0.001 0.000 0.291 188 G HA3 0.196 4.155 3.960 -0.001 0.000 0.291 188 G C 1.075 175.970 174.900 -0.008 0.000 1.211 188 G CA -0.672 44.424 45.100 -0.007 0.000 0.950 188 G HN 0.621 nan 8.290 nan 0.000 0.504 189 I N -0.683 119.883 120.570 -0.008 0.000 2.163 189 I HA -0.236 3.934 4.170 -0.001 0.000 0.243 189 I C 2.931 179.044 176.117 -0.007 0.000 1.085 189 I CA 1.253 62.549 61.300 -0.007 0.000 1.347 189 I CB -0.114 37.881 38.000 -0.008 0.000 1.044 189 I HN 0.350 nan 8.210 nan 0.000 0.408 190 Q N 0.488 120.283 119.800 -0.009 0.000 2.079 190 Q HA -0.213 4.126 4.340 -0.001 0.000 0.200 190 Q C 2.045 178.045 176.000 -0.001 0.000 0.974 190 Q CA 1.546 57.343 55.803 -0.010 0.000 0.840 190 Q CB -0.216 28.514 28.738 -0.013 0.000 0.898 190 Q HN 0.454 nan 8.270 nan 0.000 0.430 191 E N -0.833 119.367 120.200 0.000 0.000 2.031 191 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 191 E C 1.779 178.386 176.600 0.011 0.000 0.994 191 E CA 1.348 57.751 56.400 0.006 0.000 0.800 191 E CB 0.117 29.818 29.700 0.001 0.000 0.752 191 E HN 0.162 nan 8.360 nan 0.000 0.447 192 V N 1.478 121.395 119.914 0.005 0.000 2.407 192 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 192 V C 2.410 178.518 176.094 0.024 0.000 1.055 192 V CA 2.195 64.498 62.300 0.006 0.000 1.049 192 V CB -0.619 31.199 31.823 -0.008 0.000 0.662 192 V HN 0.406 nan 8.190 nan 0.000 0.455 193 E N 0.664 120.878 120.200 0.024 0.000 2.110 193 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 193 E C 2.184 178.832 176.600 0.080 0.000 0.988 193 E CA 1.399 57.824 56.400 0.041 0.000 0.804 193 E CB -0.227 29.478 29.700 0.009 0.000 0.745 193 E HN 0.556 nan 8.360 nan 0.000 0.458 194 A N 1.226 124.083 122.820 0.062 0.000 1.877 194 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 194 A C 2.236 179.889 177.584 0.115 0.000 1.186 194 A CA 1.281 53.373 52.037 0.092 0.000 0.620 194 A CB -0.711 18.322 19.000 0.054 0.000 0.822 194 A HN 0.329 nan 8.150 nan 0.000 0.443 195 L N -0.647 120.619 121.223 0.070 0.000 2.083 195 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 195 L C 2.461 179.368 176.870 0.061 0.000 1.083 195 L CA 1.244 56.115 54.840 0.051 0.000 0.752 195 L CB -0.476 41.598 42.059 0.025 0.000 0.899 195 L HN 0.378 nan 8.230 nan 0.000 0.433 196 I N -1.489 119.131 120.570 0.084 0.000 2.252 196 I HA -0.318 3.852 4.170 -0.001 0.000 0.245 196 I C 2.390 178.589 176.117 0.137 0.000 1.102 196 I CA 1.310 62.664 61.300 0.091 0.000 1.385 196 I CB -0.362 37.696 38.000 0.097 0.000 1.064 196 I HN 0.489 nan 8.210 nan 0.000 0.414 197 W N 1.924 123.219 121.300 -0.007 0.000 2.374 197 W HA -0.240 4.419 4.660 -0.001 0.000 0.288 197 W C 2.362 178.878 176.519 -0.006 0.000 1.218 197 W CA 1.387 58.728 57.345 -0.006 0.000 1.245 197 W CB -0.043 29.413 29.460 -0.006 0.000 1.126 197 W HN 0.290 nan 8.180 nan 0.000 0.545 198 Q N 0.461 120.279 119.800 0.029 0.000 2.226 198 Q HA -0.202 4.137 4.340 -0.001 0.000 0.204 198 Q C 1.975 177.899 176.000 -0.126 0.000 0.975 198 Q CA 1.801 57.568 55.803 -0.059 0.000 0.866 198 Q CB -0.262 28.481 28.738 0.008 0.000 0.915 198 Q HN 0.370 nan 8.270 nan 0.000 0.440 199 I N -1.048 119.460 120.570 -0.104 0.000 2.731 199 I HA -0.134 4.035 4.170 -0.001 0.000 0.260 199 I C 1.955 177.972 176.117 -0.168 0.000 1.138 199 I CA 0.157 61.394 61.300 -0.106 0.000 1.461 199 I CB 0.243 38.212 38.000 -0.053 0.000 1.128 199 I HN 0.011 nan 8.210 nan 0.000 0.438 200 V N 0.819 120.605 119.914 -0.213 0.000 2.323 200 V HA -0.261 3.858 4.120 -0.001 0.000 0.244 200 V C 2.421 178.216 176.094 -0.498 0.000 1.041 200 V CA 1.980 64.115 62.300 -0.276 0.000 1.025 200 V CB -0.558 31.159 31.823 -0.177 0.000 0.656 200 V HN 0.437 nan 8.190 nan 0.000 0.451 201 E N 0.691 120.348 120.200 -0.906 0.000 2.068 201 E HA -0.249 4.101 4.350 -0.001 0.000 0.207 201 E C -0.116 176.211 176.600 -0.455 0.000 1.032 201 E CA 2.474 58.278 56.400 -0.994 0.000 0.839 201 E CB -0.938 28.104 29.700 -1.097 0.000 0.758 201 E HN 0.510 nan 8.360 nan 0.000 0.457 202 P HA -0.151 nan 4.420 nan 0.000 0.215 202 P C 1.594 178.805 177.300 -0.149 0.000 1.153 202 P CA 1.195 64.183 63.100 -0.185 0.000 0.853 202 P CB -0.087 31.527 31.700 -0.144 0.000 0.788 203 V N -0.410 119.409 119.914 -0.157 0.000 2.469 203 V HA -0.217 3.903 4.120 -0.001 0.000 0.251 203 V C 2.618 178.648 176.094 -0.106 0.000 1.064 203 V CA 1.576 63.806 62.300 -0.116 0.000 1.066 203 V CB -1.276 30.482 31.823 -0.108 0.000 0.667 203 V HN -0.022 nan 8.190 nan 0.000 0.461 204 L N 0.769 121.912 121.223 -0.133 0.000 2.156 204 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 204 L C 2.630 179.468 176.870 -0.054 0.000 1.095 204 L CA 2.046 56.835 54.840 -0.086 0.000 0.770 204 L CB -0.881 41.124 42.059 -0.089 0.000 0.914 204 L HN 0.521 nan 8.230 nan 0.000 0.439 205 S N -2.859 112.801 115.700 -0.066 0.000 2.414 205 S HA -0.015 4.454 4.470 -0.001 0.000 0.227 205 S C 1.196 175.789 174.600 -0.010 0.000 1.022 205 S CA 0.213 58.395 58.200 -0.031 0.000 0.958 205 S CB -0.903 62.273 63.200 -0.040 0.000 0.797 205 S HN 0.337 nan 8.310 nan 0.000 0.493 206 T N 2.454 116.992 114.554 -0.027 0.000 2.908 206 T HA 0.059 4.409 4.350 -0.001 0.000 0.325 206 T C -0.135 174.581 174.700 0.026 0.000 1.092 206 T CA 0.513 62.609 62.100 -0.006 0.000 1.125 206 T CB -0.015 68.831 68.868 -0.036 0.000 1.016 206 T HN 0.667 nan 8.240 nan 0.000 0.550 207 H N 1.707 120.751 119.070 -0.043 0.000 2.458 207 H HA 0.621 5.177 4.556 -0.001 0.000 0.330 207 H C -0.757 174.539 175.328 -0.053 0.000 1.111 207 H CA -0.861 55.163 56.048 -0.040 0.000 1.245 207 H CB 0.477 30.220 29.762 -0.031 0.000 1.456 207 H HN 0.450 nan 8.280 nan 0.000 0.488 208 I N 4.080 124.165 120.570 -0.808 0.000 2.466 208 I HA 0.111 4.280 4.170 -0.001 0.000 0.289 208 I C -0.585 175.079 176.117 -0.754 0.000 1.026 208 I CA -1.028 59.893 61.300 -0.632 0.000 1.078 208 I CB 1.798 39.576 38.000 -0.370 0.000 1.249 208 I HN 0.720 nan 8.210 nan 0.000 0.429 209 D N 4.968 125.088 120.400 -0.468 0.000 2.451 209 D HA -0.069 4.570 4.640 -0.001 0.000 0.254 209 D C 1.571 177.777 176.300 -0.156 0.000 1.204 209 D CA 0.730 54.620 54.000 -0.183 0.000 0.896 209 D CB 0.536 41.315 40.800 -0.035 0.000 1.136 209 D HN 0.469 nan 8.370 nan 0.000 0.499 210 H N 2.934 121.910 119.070 -0.158 0.000 2.414 210 H HA -0.280 4.275 4.556 -0.001 0.000 0.290 210 H C 0.626 175.882 175.328 -0.121 0.000 1.125 210 H CA 2.099 58.077 56.048 -0.117 0.000 1.207 210 H CB 0.387 30.140 29.762 -0.015 0.000 1.356 210 H HN 0.670 nan 8.280 nan 0.000 0.494 211 D N -0.564 119.826 120.400 -0.016 0.000 2.342 211 D HA 0.054 4.693 4.640 -0.001 0.000 0.221 211 D C 0.120 176.386 176.300 -0.057 0.000 1.101 211 D CA -0.227 53.785 54.000 0.020 0.000 0.837 211 D CB 0.219 41.081 40.800 0.103 0.000 0.938 211 D HN -0.127 nan 8.370 nan 0.000 0.508 212 K N 0.653 120.864 120.400 -0.314 0.000 2.211 212 K HA 0.491 4.810 4.320 -0.001 0.000 0.275 212 K C -1.601 174.612 176.600 -0.644 0.000 1.024 212 K CA -0.830 55.278 56.287 -0.300 0.000 0.887 212 K CB 0.212 32.565 32.500 -0.245 0.000 1.084 212 K HN 0.044 nan 8.250 nan 0.000 0.463 213 F N -0.168 119.721 119.950 -0.101 0.000 2.654 213 F HA 0.375 4.902 4.527 -0.001 0.000 0.308 213 F C -0.132 175.447 175.800 -0.369 0.000 1.108 213 F CA -0.569 57.252 58.000 -0.299 0.000 0.957 213 F CB 2.188 40.931 39.000 -0.428 0.000 1.309 213 F HN 0.275 nan 8.300 nan 0.000 0.446 214 S N 1.070 116.557 115.700 -0.356 0.000 2.568 214 S HA 0.882 5.351 4.470 -0.001 0.000 0.293 214 S C -1.585 172.645 174.600 -0.615 0.000 1.089 214 S CA -0.656 57.379 58.200 -0.276 0.000 0.945 214 S CB 1.806 64.915 63.200 -0.153 0.000 1.077 214 S HN 0.341 nan 8.310 nan 0.000 0.485 215 F N 0.000 119.926 119.950 -0.041 0.000 2.629 215 F HA 0.639 5.165 4.527 -0.001 0.000 0.316 215 F C -0.293 175.442 175.800 -0.109 0.000 1.081 215 F CA -1.326 56.647 58.000 -0.045 0.000 0.954 215 F CB 0.590 39.618 39.000 0.046 0.000 1.337 215 F HN 0.441 nan 8.300 nan 0.000 0.474 216 F N 0.000 120.052 119.950 0.170 0.000 2.286 216 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 216 F CA 0.000 58.035 58.000 0.059 0.000 1.383 216 F CB 0.000 38.962 39.000 -0.063 0.000 1.145 216 F HN 0.000 nan 8.300 nan 0.000 0.574