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 3dpx_1_A DATA FIRST_RESID -2 DATA SEQUENCE DPMVSKGEEL FTGVVPILVE LDGDVNGHKF SVSGEGEGDA TYGKLTLKFI DATA SEQUENCE CTTGKLPVPW PTLVTTFXXX LMCFARYPDH MKQHDFFKSA MPEGYVQERT DATA SEQUENCE IFFKDDGNYK TRAEVKFEGD TLVNRIELKG IDFKEDGNIL GHKLEYNYNS DATA SEQUENCE HNVYIMADKQ KNGIKVNFKI RHNIEDGSVQ LADHYQQNTP IGDGPVLLPD DATA SEQUENCE NHYLSYQSAL SKDPNEKRDH MVLLEFVTAA GIT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.282 176.300 -0.030 0.000 2.045 -2 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 -2 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 -1 P HA -0.118 nan 4.420 nan 0.000 0.218 -1 P C 1.673 178.955 177.300 -0.030 0.000 1.149 -1 P CA 0.702 63.788 63.100 -0.025 0.000 0.817 -1 P CB 0.215 31.902 31.700 -0.021 0.000 0.785 0 M N -0.140 119.440 119.600 -0.033 0.000 2.065 0 M HA -0.126 4.391 4.480 0.061 0.000 0.259 0 M C 1.856 178.126 176.300 -0.050 0.000 1.071 0 M CA 1.999 57.275 55.300 -0.041 0.000 1.109 0 M CB -1.337 31.237 32.600 -0.044 0.000 1.313 0 M HN -0.290 nan 8.290 nan 0.000 0.408 1 V N -0.068 119.811 119.914 -0.058 0.000 2.913 1 V HA -0.170 3.987 4.120 0.061 0.000 0.260 1 V C 2.514 178.578 176.094 -0.049 0.000 1.098 1 V CA 1.825 64.083 62.300 -0.071 0.000 1.121 1 V CB -0.673 31.100 31.823 -0.084 0.000 0.714 1 V HN 0.769 nan 8.190 nan 0.000 0.487 2 S N -0.644 115.035 115.700 -0.035 0.000 2.414 2 S HA -0.154 4.353 4.470 0.061 0.000 0.227 2 S C 2.115 176.704 174.600 -0.018 0.000 1.022 2 S CA 1.405 59.592 58.200 -0.023 0.000 0.958 2 S CB -0.171 63.016 63.200 -0.022 0.000 0.797 2 S HN 0.619 nan 8.310 nan 0.000 0.493 3 K N 0.458 120.843 120.400 -0.024 0.000 1.991 3 K HA -0.103 4.254 4.320 0.061 0.000 0.212 3 K C 2.085 178.680 176.600 -0.008 0.000 1.049 3 K CA 1.769 58.040 56.287 -0.026 0.000 0.932 3 K CB -0.990 31.493 32.500 -0.029 0.000 0.717 3 K HN 0.434 nan 8.250 nan 0.000 0.441 4 G N 0.751 109.562 108.800 0.019 0.000 2.403 4 G HA2 -0.252 3.745 3.960 0.061 0.000 0.216 4 G HA3 -0.252 3.745 3.960 0.061 0.000 0.216 4 G C 1.361 176.379 174.900 0.197 0.000 1.154 4 G CA 0.712 45.877 45.100 0.108 0.000 0.784 4 G HN 0.577 nan 8.290 nan 0.000 0.538 5 E N 0.537 120.796 120.200 0.098 0.000 2.085 5 E HA -0.186 4.200 4.350 0.061 0.000 0.194 5 E C 2.208 178.884 176.600 0.126 0.000 0.994 5 E CA 1.209 57.677 56.400 0.113 0.000 0.801 5 E CB -0.174 29.545 29.700 0.032 0.000 0.743 5 E HN 0.561 nan 8.360 nan 0.000 0.453 6 E N 0.118 120.345 120.200 0.045 0.000 2.160 6 E HA -0.181 4.206 4.350 0.061 0.000 0.195 6 E C 2.146 178.716 176.600 -0.051 0.000 0.991 6 E CA 0.811 57.210 56.400 -0.002 0.000 0.810 6 E CB -0.052 29.626 29.700 -0.038 0.000 0.742 6 E HN 0.390 nan 8.360 nan 0.000 0.466 7 L N -0.507 120.651 121.223 -0.108 0.000 2.376 7 L HA -0.088 4.289 4.340 0.061 0.000 0.219 7 L C 1.169 177.754 176.870 -0.475 0.000 1.133 7 L CA 0.642 55.243 54.840 -0.398 0.000 0.816 7 L CB 0.016 41.695 42.059 -0.634 0.000 0.933 7 L HN 0.101 nan 8.230 nan 0.000 0.449 8 F N -1.761 118.209 119.950 0.034 0.000 2.661 8 F HA 0.045 4.609 4.527 0.061 0.000 0.306 8 F C 2.225 178.074 175.800 0.082 0.000 1.094 8 F CA 0.154 58.204 58.000 0.083 0.000 1.254 8 F CB -0.188 38.828 39.000 0.027 0.000 1.040 8 F HN -0.013 nan 8.300 nan 0.000 0.562 9 T N -2.462 112.187 114.554 0.159 0.000 3.051 9 T HA 0.195 4.581 4.350 0.061 0.000 0.269 9 T C 1.156 175.929 174.700 0.121 0.000 1.127 9 T CA 0.815 62.983 62.100 0.114 0.000 1.107 9 T CB -0.266 68.638 68.868 0.060 0.000 0.898 9 T HN 0.203 nan 8.240 nan 0.000 0.517 10 G N 0.245 109.124 108.800 0.133 0.000 3.211 10 G HA2 0.565 4.562 3.960 0.061 0.000 0.262 10 G HA3 0.565 4.562 3.960 0.061 0.000 0.262 10 G C -1.166 173.842 174.900 0.180 0.000 1.352 10 G CA -0.818 44.363 45.100 0.134 0.000 1.004 10 G HN 0.194 nan 8.290 nan 0.000 0.559 11 V N 0.300 120.300 119.914 0.144 0.000 2.508 11 V HA 0.334 4.491 4.120 0.061 0.000 0.281 11 V C -0.026 176.149 176.094 0.136 0.000 1.041 11 V CA -0.251 62.130 62.300 0.136 0.000 1.016 11 V CB 0.990 32.860 31.823 0.078 0.000 0.984 11 V HN 0.373 nan 8.190 nan 0.000 0.478 12 V N 8.103 128.134 119.914 0.196 0.000 2.417 12 V HA 0.388 4.545 4.120 0.061 0.000 0.291 12 V C -2.251 173.920 176.094 0.128 0.000 1.024 12 V CA -1.999 60.439 62.300 0.230 0.000 0.861 12 V CB 1.955 34.063 31.823 0.475 0.000 0.985 12 V HN 0.743 nan 8.190 nan 0.000 0.436 13 P HA 0.389 nan 4.420 nan 0.000 0.271 13 P C -0.804 176.514 177.300 0.029 0.000 1.218 13 P CA 0.026 63.140 63.100 0.023 0.000 0.780 13 P CB 0.729 32.444 31.700 0.025 0.000 0.901 14 I N 2.362 122.906 120.570 -0.043 0.000 2.545 14 I HA 0.425 4.632 4.170 0.061 0.000 0.292 14 I C -0.576 175.507 176.117 -0.058 0.000 1.040 14 I CA -0.987 60.290 61.300 -0.038 0.000 1.068 14 I CB 1.991 39.930 38.000 -0.101 0.000 1.251 14 I HN 0.144 nan 8.210 nan 0.000 0.424 15 L N 7.533 128.741 121.223 -0.024 0.000 2.385 15 L HA 0.734 5.111 4.340 0.061 0.000 0.273 15 L C -1.244 175.634 176.870 0.014 0.000 0.990 15 L CA -0.451 54.372 54.840 -0.028 0.000 0.821 15 L CB 1.941 43.993 42.059 -0.012 0.000 1.279 15 L HN 0.321 nan 8.230 nan 0.000 0.412 16 V N 3.993 123.921 119.914 0.023 0.000 2.656 16 V HA 0.684 4.841 4.120 0.061 0.000 0.307 16 V C -0.800 175.368 176.094 0.124 0.000 1.051 16 V CA -0.639 61.735 62.300 0.123 0.000 0.893 16 V CB 1.855 33.838 31.823 0.267 0.000 0.999 16 V HN 0.721 nan 8.190 nan 0.000 0.426 17 E N 3.938 124.223 120.200 0.142 0.000 2.256 17 E HA 0.605 4.992 4.350 0.061 0.000 0.268 17 E C -1.352 175.344 176.600 0.161 0.000 0.877 17 E CA -0.547 55.931 56.400 0.130 0.000 0.757 17 E CB 3.232 32.978 29.700 0.076 0.000 1.183 17 E HN 0.614 nan 8.360 nan 0.000 0.418 18 L N 2.248 123.577 121.223 0.177 0.000 2.409 18 L HA 0.473 4.850 4.340 0.061 0.000 0.272 18 L C -1.384 175.488 176.870 0.003 0.000 0.980 18 L CA -0.569 54.357 54.840 0.143 0.000 0.826 18 L CB 1.581 43.834 42.059 0.323 0.000 1.268 18 L HN 0.228 nan 8.230 nan 0.000 0.407 19 D N 3.711 124.052 120.400 -0.098 0.000 2.308 19 D HA 0.658 5.335 4.640 0.061 0.000 0.242 19 D C -0.312 175.743 176.300 -0.408 0.000 1.059 19 D CA 0.053 53.919 54.000 -0.224 0.000 0.830 19 D CB 2.213 42.934 40.800 -0.132 0.000 1.161 19 D HN 0.722 nan 8.370 nan 0.000 0.494 20 G N 0.909 109.226 108.800 -0.805 0.000 2.519 20 G HA2 0.513 4.510 3.960 0.061 0.000 0.307 20 G HA3 0.513 4.510 3.960 0.061 0.000 0.307 20 G C -1.409 173.018 174.900 -0.789 0.000 1.266 20 G CA -0.463 43.945 45.100 -1.153 0.000 0.970 20 G HN 0.298 nan 8.290 nan 0.000 0.481 21 D N 0.227 120.416 120.400 -0.353 0.000 2.970 21 D HA 0.419 5.096 4.640 0.061 0.000 0.230 21 D C -1.382 174.958 176.300 0.067 0.000 1.276 21 D CA -0.230 53.729 54.000 -0.069 0.000 0.910 21 D CB 2.383 43.148 40.800 -0.059 0.000 1.590 21 D HN 0.193 nan 8.370 nan 0.000 0.551 22 V N 4.310 124.340 119.914 0.194 0.000 2.443 22 V HA 0.289 4.445 4.120 0.061 0.000 0.293 22 V C 0.158 176.382 176.094 0.215 0.000 1.021 22 V CA -0.799 61.589 62.300 0.147 0.000 0.848 22 V CB 1.224 33.026 31.823 -0.035 0.000 0.998 22 V HN 0.705 nan 8.190 nan 0.000 0.424 23 N N 4.041 122.874 118.700 0.222 0.000 2.716 23 N HA -0.220 4.557 4.740 0.061 0.000 0.250 23 N C 1.222 176.770 175.510 0.064 0.000 1.033 23 N CA 1.770 54.931 53.050 0.185 0.000 0.727 23 N CB -0.955 37.684 38.487 0.252 0.000 0.950 23 N HN 1.479 nan 8.380 nan 0.000 0.541 24 G N -1.681 107.145 108.800 0.043 0.000 2.184 24 G HA2 -0.354 3.643 3.960 0.061 0.000 0.264 24 G HA3 -0.354 3.643 3.960 0.061 0.000 0.264 24 G C -0.215 174.630 174.900 -0.093 0.000 0.975 24 G CA 0.468 45.544 45.100 -0.040 0.000 0.642 24 G HN 0.708 nan 8.290 nan 0.000 0.536 25 H N 1.192 120.293 119.070 0.052 0.000 2.934 25 H HA 0.300 4.893 4.556 0.062 0.000 0.273 25 H C 0.598 176.018 175.328 0.153 0.000 1.121 25 H CA 0.159 56.249 56.048 0.071 0.000 1.451 25 H CB 0.596 30.377 29.762 0.032 0.000 1.469 25 H HN 0.255 nan 8.280 nan 0.000 0.476 26 K N 3.688 124.203 120.400 0.190 0.000 2.249 26 K HA 0.283 4.640 4.320 0.061 0.000 0.280 26 K C -0.552 176.191 176.600 0.238 0.000 1.033 26 K CA -0.303 56.059 56.287 0.125 0.000 0.946 26 K CB 0.676 33.196 32.500 0.033 0.000 1.005 26 K HN 0.406 nan 8.250 nan 0.000 0.469 27 F N -1.639 118.302 119.950 -0.015 0.000 2.668 27 F HA 0.544 5.097 4.527 0.043 0.000 0.309 27 F C -1.106 174.693 175.800 -0.001 0.000 1.117 27 F CA -0.957 57.034 58.000 -0.015 0.000 0.951 27 F CB 1.376 40.344 39.000 -0.052 0.000 1.323 27 F HN 0.193 nan 8.300 nan 0.000 0.451 28 S N 1.042 116.844 115.700 0.170 0.000 2.542 28 S HA 0.877 5.383 4.470 0.061 0.000 0.293 28 S C -1.384 173.371 174.600 0.258 0.000 1.089 28 S CA -0.769 57.488 58.200 0.095 0.000 0.961 28 S CB 2.170 65.407 63.200 0.061 0.000 1.062 28 S HN 0.650 nan 8.310 nan 0.000 0.483 29 V N 1.846 121.916 119.914 0.261 0.000 2.760 29 V HA 0.628 4.785 4.120 0.061 0.000 0.309 29 V C -0.602 175.633 176.094 0.234 0.000 1.077 29 V CA -0.605 61.895 62.300 0.334 0.000 0.910 29 V CB 2.287 34.411 31.823 0.502 0.000 1.008 29 V HN 0.875 nan 8.190 nan 0.000 0.424 30 S N 1.758 117.569 115.700 0.185 0.000 2.532 30 S HA 0.913 5.420 4.470 0.061 0.000 0.301 30 S C 0.088 174.712 174.600 0.040 0.000 1.083 30 S CA -0.447 57.814 58.200 0.103 0.000 1.025 30 S CB 1.991 65.224 63.200 0.054 0.000 1.056 30 S HN 1.182 nan 8.310 nan 0.000 0.494 31 G N 0.928 109.694 108.800 -0.057 0.000 2.619 31 G HA2 0.740 4.736 3.960 0.061 0.000 0.296 31 G HA3 0.740 4.736 3.960 0.061 0.000 0.296 31 G C -1.716 172.974 174.900 -0.349 0.000 1.334 31 G CA -0.664 44.190 45.100 -0.409 0.000 0.934 31 G HN 0.582 nan 8.290 nan 0.000 0.476 32 E N -1.103 118.824 120.200 -0.456 0.000 2.392 32 E HA 0.666 5.053 4.350 0.061 0.000 0.279 32 E C -0.094 176.316 176.600 -0.316 0.000 0.964 32 E CA -0.515 55.711 56.400 -0.289 0.000 0.777 32 E CB 2.650 32.237 29.700 -0.189 0.000 1.249 32 E HN 1.061 nan 8.360 nan 0.000 0.449 33 G N 0.980 109.642 108.800 -0.229 0.000 2.441 33 G HA2 0.358 4.354 3.960 0.061 0.000 0.225 33 G HA3 0.358 4.354 3.960 0.061 0.000 0.225 33 G C -1.669 173.122 174.900 -0.182 0.000 1.200 33 G CA -0.513 44.457 45.100 -0.216 0.000 0.947 33 G HN 0.577 nan 8.290 nan 0.000 0.484 34 E N -1.279 118.793 120.200 -0.214 0.000 2.412 34 E HA 0.625 5.011 4.350 0.061 0.000 0.279 34 E C -0.577 175.805 176.600 -0.363 0.000 0.984 34 E CA -0.960 55.311 56.400 -0.215 0.000 0.788 34 E CB 2.032 31.661 29.700 -0.119 0.000 1.277 34 E HN 1.203 nan 8.360 nan 0.000 0.455 35 G N 0.316 108.839 108.800 -0.462 0.000 2.591 35 G HA2 0.470 4.467 3.960 0.061 0.000 0.306 35 G HA3 0.470 4.467 3.960 0.061 0.000 0.306 35 G C -1.591 173.270 174.900 -0.065 0.000 1.334 35 G CA -0.477 44.177 45.100 -0.743 0.000 0.981 35 G HN 0.433 nan 8.290 nan 0.000 0.491 36 D N 1.297 121.751 120.400 0.090 0.000 2.378 36 D HA 0.451 5.128 4.640 0.061 0.000 0.265 36 D C 1.192 177.688 176.300 0.326 0.000 1.229 36 D CA -0.078 54.085 54.000 0.272 0.000 0.914 36 D CB 1.201 42.145 40.800 0.238 0.000 1.140 36 D HN 0.373 nan 8.370 nan 0.000 0.516 37 A N 1.896 124.980 122.820 0.439 0.000 2.019 37 A HA -0.136 4.221 4.320 0.061 0.000 0.219 37 A C 1.993 179.637 177.584 0.100 0.000 1.164 37 A CA 1.611 53.824 52.037 0.293 0.000 0.644 37 A CB -0.367 18.770 19.000 0.228 0.000 0.805 37 A HN 0.509 nan 8.150 nan 0.000 0.449 38 T N -1.244 113.322 114.554 0.020 0.000 2.803 38 T HA -0.162 4.225 4.350 0.061 0.000 0.269 38 T C 1.059 175.406 174.700 -0.587 0.000 1.052 38 T CA 1.822 63.736 62.100 -0.311 0.000 1.136 38 T CB -0.392 68.186 68.868 -0.484 0.000 0.864 38 T HN 0.681 nan 8.240 nan 0.000 0.467 39 Y N -0.127 120.250 120.300 0.127 0.000 2.467 39 Y HA 0.453 5.038 4.550 0.059 0.000 0.250 39 Y C 1.687 177.689 175.900 0.169 0.000 1.155 39 Y CA -0.611 57.571 58.100 0.135 0.000 1.249 39 Y CB 0.015 38.564 38.460 0.149 0.000 1.146 39 Y HN 0.223 nan 8.280 nan 0.000 0.524 40 G N 1.492 110.405 108.800 0.188 0.000 2.249 40 G HA2 -0.356 3.641 3.960 0.061 0.000 0.273 40 G HA3 -0.356 3.641 3.960 0.061 0.000 0.273 40 G C 0.052 175.018 174.900 0.110 0.000 1.036 40 G CA 0.493 45.676 45.100 0.139 0.000 0.824 40 G HN 0.373 nan 8.290 nan 0.000 0.504 41 K N -0.501 119.945 120.400 0.077 0.000 2.221 41 K HA 0.787 5.144 4.320 0.061 0.000 0.258 41 K C -0.325 176.123 176.600 -0.254 0.000 0.944 41 K CA -0.961 55.204 56.287 -0.204 0.000 0.823 41 K CB 0.789 33.250 32.500 -0.065 0.000 1.113 41 K HN 0.106 nan 8.250 nan 0.000 0.431 42 L N 2.228 123.224 121.223 -0.379 0.000 2.388 42 L HA 0.500 4.877 4.340 0.061 0.000 0.264 42 L C -0.857 175.833 176.870 -0.299 0.000 0.998 42 L CA -0.543 54.098 54.840 -0.332 0.000 0.817 42 L CB 2.563 44.456 42.059 -0.277 0.000 1.338 42 L HN 0.617 nan 8.230 nan 0.000 0.414 43 T N 3.268 117.670 114.554 -0.253 0.000 2.890 43 T HA 0.791 5.178 4.350 0.061 0.000 0.295 43 T C -0.792 173.784 174.700 -0.207 0.000 0.993 43 T CA -0.329 61.651 62.100 -0.200 0.000 0.979 43 T CB 0.750 69.515 68.868 -0.172 0.000 0.967 43 T HN 0.283 nan 8.240 nan 0.000 0.441 44 L N 2.617 123.724 121.223 -0.194 0.000 2.445 44 L HA 0.661 5.038 4.340 0.061 0.000 0.262 44 L C -0.517 176.122 176.870 -0.386 0.000 0.974 44 L CA -0.909 53.726 54.840 -0.341 0.000 0.822 44 L CB 2.676 44.527 42.059 -0.346 0.000 1.339 44 L HN 0.372 nan 8.230 nan 0.000 0.409 45 K N 1.918 121.975 120.400 -0.572 0.000 2.397 45 K HA 0.664 5.021 4.320 0.061 0.000 0.253 45 K C -1.849 174.319 176.600 -0.721 0.000 0.932 45 K CA -0.436 55.590 56.287 -0.435 0.000 0.795 45 K CB 1.432 33.786 32.500 -0.245 0.000 1.159 45 K HN 0.306 nan 8.250 nan 0.000 0.424 46 F N 4.180 123.994 119.950 -0.226 0.000 2.495 46 F HA 0.536 5.141 4.527 0.130 0.000 0.327 46 F C -0.040 175.687 175.800 -0.122 0.000 1.103 46 F CA -0.744 57.111 58.000 -0.242 0.000 0.949 46 F CB 1.512 40.274 39.000 -0.397 0.000 1.142 46 F HN 0.237 nan 8.300 nan 0.000 0.457 47 I N 2.282 122.975 120.570 0.205 0.000 2.545 47 I HA 0.259 4.466 4.170 0.061 0.000 0.292 47 I C -0.908 175.461 176.117 0.421 0.000 1.040 47 I CA -0.810 60.655 61.300 0.274 0.000 1.068 47 I CB 1.919 39.992 38.000 0.122 0.000 1.251 47 I HN 0.571 nan 8.210 nan 0.000 0.424 48 C N 4.960 124.582 119.300 0.538 0.000 2.464 48 C HA 0.244 4.741 4.460 0.061 0.000 0.370 48 C C 1.737 176.876 174.990 0.248 0.000 1.267 48 C CA -0.075 59.178 59.018 0.391 0.000 1.781 48 C CB -0.539 27.389 27.740 0.313 0.000 2.431 48 C HN 0.956 nan 8.230 nan 0.000 0.556 49 T N 0.548 115.222 114.554 0.200 0.000 3.107 49 T HA 0.009 4.395 4.350 0.061 0.000 0.249 49 T C 1.060 175.827 174.700 0.112 0.000 1.096 49 T CA 0.879 63.059 62.100 0.134 0.000 1.012 49 T CB -0.319 68.614 68.868 0.108 0.000 0.977 49 T HN 0.839 nan 8.240 nan 0.000 0.527 50 T N -2.157 112.475 114.554 0.130 0.000 3.092 50 T HA 0.635 5.022 4.350 0.061 0.000 0.258 50 T C 1.225 175.981 174.700 0.094 0.000 1.031 50 T CA 0.128 62.293 62.100 0.108 0.000 0.925 50 T CB 0.211 69.158 68.868 0.133 0.000 1.036 50 T HN 0.840 nan 8.240 nan 0.000 0.544 51 G N 1.778 110.635 108.800 0.096 0.000 2.456 51 G HA2 -0.086 3.911 3.960 0.061 0.000 0.204 51 G HA3 -0.086 3.911 3.960 0.061 0.000 0.204 51 G C -0.980 173.961 174.900 0.067 0.000 1.193 51 G CA -0.565 44.579 45.100 0.073 0.000 1.220 51 G HN 0.556 nan 8.290 nan 0.000 0.565 52 K N 0.520 120.935 120.400 0.025 0.000 2.368 52 K HA 0.476 4.832 4.320 0.061 0.000 0.282 52 K C 0.130 176.674 176.600 -0.094 0.000 1.035 52 K CA -0.564 55.711 56.287 -0.021 0.000 0.973 52 K CB 0.639 33.104 32.500 -0.059 0.000 0.957 52 K HN 0.560 nan 8.250 nan 0.000 0.474 53 L N 8.074 129.188 121.223 -0.182 0.000 2.410 53 L HA 0.147 4.524 4.340 0.061 0.000 0.273 53 L C -1.721 174.922 176.870 -0.380 0.000 1.144 53 L CA -1.103 53.461 54.840 -0.460 0.000 0.863 53 L CB 0.921 42.461 42.059 -0.865 0.000 1.140 53 L HN 0.655 nan 8.230 nan 0.000 0.463 54 P HA 0.004 nan 4.420 nan 0.000 0.245 54 P C -0.449 176.479 177.300 -0.620 0.000 1.212 54 P CA 0.471 63.316 63.100 -0.425 0.000 0.774 54 P CB 0.016 31.419 31.700 -0.495 0.000 0.999 55 V N -5.357 114.152 119.914 -0.674 0.000 3.130 55 V HA 0.710 4.867 4.120 0.061 0.000 0.310 55 V C -3.251 172.539 176.094 -0.507 0.000 1.158 55 V CA -3.366 58.502 62.300 -0.721 0.000 1.029 55 V CB 1.498 32.944 31.823 -0.628 0.000 1.057 55 V HN -0.359 nan 8.190 nan 0.000 0.436 56 P HA 0.220 nan 4.420 nan 0.000 0.271 56 P C -0.026 177.225 177.300 -0.081 0.000 1.220 56 P CA 0.192 63.232 63.100 -0.100 0.000 0.768 56 P CB 0.389 32.033 31.700 -0.094 0.000 0.848 57 W N 4.704 126.070 121.300 0.110 0.000 2.290 57 W HA -0.206 4.469 4.660 0.025 0.000 0.318 57 W C -0.639 175.962 176.519 0.135 0.000 1.248 57 W CA 1.706 59.149 57.345 0.163 0.000 1.263 57 W CB -2.629 27.024 29.460 0.321 0.000 1.147 57 W HN 0.541 nan 8.180 nan 0.000 0.494 58 P HA -0.198 nan 4.420 nan 0.000 0.219 58 P C 1.585 179.105 177.300 0.367 0.000 1.146 58 P CA 2.860 66.191 63.100 0.384 0.000 0.808 58 P CB -0.518 31.364 31.700 0.303 0.000 0.779 59 T N -3.885 110.727 114.554 0.097 0.000 3.035 59 T HA -0.016 4.371 4.350 0.061 0.000 0.268 59 T C 1.457 176.357 174.700 0.333 0.000 1.109 59 T CA 0.817 63.026 62.100 0.181 0.000 1.119 59 T CB -0.922 67.950 68.868 0.006 0.000 0.900 59 T HN 0.084 nan 8.240 nan 0.000 0.503 60 L N 0.415 121.700 121.223 0.104 0.000 2.585 60 L HA 0.252 4.629 4.340 0.061 0.000 0.226 60 L C 2.439 179.118 176.870 -0.318 0.000 1.113 60 L CA -0.157 54.542 54.840 -0.235 0.000 0.876 60 L CB -0.120 41.531 42.059 -0.679 0.000 1.072 60 L HN 0.095 nan 8.230 nan 0.000 0.468 61 V N 0.583 120.507 119.914 0.016 0.000 2.282 61 V HA -0.340 3.817 4.120 0.061 0.000 0.249 61 V C 2.780 178.861 176.094 -0.022 0.000 1.057 61 V CA 2.761 65.046 62.300 -0.024 0.000 1.032 61 V CB -1.023 30.656 31.823 -0.240 0.000 0.645 61 V HN 0.693 nan 8.190 nan 0.000 0.447 62 T N -3.520 111.089 114.554 0.090 0.000 2.915 62 T HA -0.166 4.221 4.350 0.061 0.000 0.269 62 T C 1.718 176.490 174.700 0.119 0.000 1.071 62 T CA 1.785 63.955 62.100 0.117 0.000 1.132 62 T CB -0.505 68.541 68.868 0.297 0.000 0.878 62 T HN 0.465 nan 8.240 nan 0.000 0.479 63 T N 1.366 115.935 114.554 0.025 0.000 2.812 63 T HA 0.215 4.602 4.350 0.061 0.000 0.264 63 T C 0.486 175.210 174.700 0.040 0.000 1.042 63 T CA 0.400 62.488 62.100 -0.021 0.000 1.140 63 T CB -0.358 68.395 68.868 -0.190 0.000 0.870 63 T HN 0.271 nan 8.240 nan 0.000 0.445 69 M N -0.546 119.053 119.600 -0.002 0.000 2.435 69 M HA -0.188 4.329 4.480 0.061 0.000 0.262 69 M C 2.301 178.324 176.300 -0.460 0.000 1.065 69 M CA 1.923 56.964 55.300 -0.432 0.000 1.076 69 M CB -0.529 31.317 32.600 -1.256 0.000 1.403 69 M HN 0.822 nan 8.290 nan 0.000 0.454 70 C N -1.118 118.051 119.300 -0.218 0.000 2.430 70 C HA -0.075 4.422 4.460 0.061 0.000 0.288 70 C C 1.903 176.458 174.990 -0.724 0.000 1.448 70 C CA -0.125 58.648 59.018 -0.408 0.000 1.784 70 C CB -2.034 25.437 27.740 -0.448 0.000 1.776 70 C HN 0.385 nan 8.230 nan 0.000 0.547 71 F N 1.876 121.724 119.950 -0.170 0.000 2.765 71 F HA 0.447 5.004 4.527 0.049 0.000 0.302 71 F C 1.806 177.557 175.800 -0.081 0.000 1.111 71 F CA 0.125 58.068 58.000 -0.096 0.000 1.359 71 F CB -0.621 38.384 39.000 0.009 0.000 1.097 71 F HN 0.194 nan 8.300 nan 0.000 0.577 72 A N 1.316 124.155 122.820 0.031 0.000 2.531 72 A HA 0.087 4.444 4.320 0.061 0.000 0.236 72 A C 0.770 178.390 177.584 0.061 0.000 1.062 72 A CA -0.331 51.704 52.037 -0.004 0.000 0.760 72 A CB -0.004 19.003 19.000 0.011 0.000 0.995 72 A HN 0.405 nan 8.150 nan 0.000 0.501 73 R N 2.130 122.624 120.500 -0.011 0.000 2.248 73 R HA 0.258 4.635 4.340 0.061 0.000 0.328 73 R C -1.598 174.648 176.300 -0.090 0.000 1.067 73 R CA -0.008 56.087 56.100 -0.008 0.000 0.924 73 R CB 0.039 30.322 30.300 -0.027 0.000 1.013 73 R HN 0.657 nan 8.270 nan 0.000 0.454 74 Y N 6.501 126.750 120.300 -0.086 0.000 2.367 74 Y HA 0.289 4.872 4.550 0.056 0.000 0.342 74 Y C -1.761 174.052 175.900 -0.145 0.000 0.979 74 Y CA -2.259 55.770 58.100 -0.118 0.000 1.161 74 Y CB 1.304 39.702 38.460 -0.104 0.000 1.155 74 Y HN 0.610 nan 8.280 nan 0.000 0.503 75 P HA -0.088 nan 4.420 nan 0.000 0.269 75 P C 0.482 177.700 177.300 -0.138 0.000 1.211 75 P CA 0.344 63.347 63.100 -0.163 0.000 0.781 75 P CB 0.825 32.324 31.700 -0.335 0.000 0.877 76 D N 0.741 121.121 120.400 -0.034 0.000 2.149 76 D HA -0.257 4.420 4.640 0.061 0.000 0.198 76 D C 1.559 177.865 176.300 0.010 0.000 0.990 76 D CA 1.232 55.233 54.000 0.002 0.000 0.839 76 D CB -0.240 40.584 40.800 0.041 0.000 0.948 76 D HN 0.562 nan 8.370 nan 0.000 0.460 77 H N -0.591 118.494 119.070 0.025 0.000 2.518 77 H HA -0.055 4.539 4.556 0.063 0.000 0.289 77 H C 1.189 176.558 175.328 0.068 0.000 1.051 77 H CA 0.760 56.828 56.048 0.032 0.000 1.280 77 H CB -0.291 29.482 29.762 0.017 0.000 1.380 77 H HN 0.328 nan 8.280 nan 0.000 0.566 78 M N 0.371 119.811 119.600 -0.267 0.000 2.412 78 M HA 0.124 4.641 4.480 0.061 0.000 0.315 78 M C 1.083 177.428 176.300 0.075 0.000 1.092 78 M CA -0.258 55.017 55.300 -0.042 0.000 0.974 78 M CB 0.687 33.155 32.600 -0.221 0.000 1.437 78 M HN -0.063 nan 8.290 nan 0.000 0.524 79 K N 0.811 121.204 120.400 -0.011 0.000 2.211 79 K HA -0.119 4.238 4.320 0.061 0.000 0.204 79 K C 1.324 177.814 176.600 -0.182 0.000 1.047 79 K CA 1.210 57.457 56.287 -0.067 0.000 0.935 79 K CB -0.150 32.314 32.500 -0.059 0.000 0.728 79 K HN 0.579 nan 8.250 nan 0.000 0.452 80 Q N -0.148 119.499 119.800 -0.254 0.000 2.515 80 Q HA -0.066 4.311 4.340 0.061 0.000 0.212 80 Q C 0.693 176.281 176.000 -0.688 0.000 0.970 80 Q CA 0.563 56.099 55.803 -0.444 0.000 0.941 80 Q CB 0.061 28.540 28.738 -0.431 0.000 0.998 80 Q HN 0.473 nan 8.270 nan 0.000 0.518 81 H N -0.395 118.579 119.070 -0.160 0.000 2.520 81 H HA 0.107 4.699 4.556 0.060 0.000 0.284 81 H C -0.224 174.907 175.328 -0.329 0.000 1.037 81 H CA 0.046 55.978 56.048 -0.194 0.000 1.168 81 H CB 0.493 30.091 29.762 -0.272 0.000 1.497 81 H HN 0.099 nan 8.280 nan 0.000 0.547 82 D N 0.934 121.007 120.400 -0.546 0.000 2.500 82 D HA -0.046 4.631 4.640 0.061 0.000 0.219 82 D C 1.008 177.050 176.300 -0.431 0.000 1.137 82 D CA -0.594 52.852 54.000 -0.923 0.000 0.946 82 D CB -0.352 39.762 40.800 -1.143 0.000 1.022 82 D HN 0.074 nan 8.370 nan 0.000 0.518 83 F N 3.277 122.929 119.950 -0.496 0.000 2.171 83 F HA -0.155 4.405 4.527 0.054 0.000 0.300 83 F C 1.123 176.684 175.800 -0.398 0.000 1.090 83 F CA 1.381 59.099 58.000 -0.470 0.000 1.293 83 F CB -0.211 38.416 39.000 -0.622 0.000 1.013 83 F HN 0.199 nan 8.300 nan 0.000 0.486 84 F N 1.172 120.966 119.950 -0.260 0.000 2.102 84 F HA -0.140 4.435 4.527 0.080 0.000 0.298 84 F C 2.362 178.031 175.800 -0.217 0.000 1.105 84 F CA 1.785 59.621 58.000 -0.273 0.000 1.239 84 F CB -1.032 37.921 39.000 -0.079 0.000 0.991 84 F HN -0.117 nan 8.300 nan 0.000 0.474 85 K N 0.096 120.429 120.400 -0.111 0.000 2.167 85 K HA -0.078 4.278 4.320 0.061 0.000 0.203 85 K C 2.284 178.842 176.600 -0.070 0.000 1.052 85 K CA 1.260 57.483 56.287 -0.106 0.000 0.956 85 K CB -0.401 31.971 32.500 -0.213 0.000 0.735 85 K HN 0.303 nan 8.250 nan 0.000 0.451 86 S N 1.220 116.791 115.700 -0.216 0.000 2.419 86 S HA -0.129 4.378 4.470 0.061 0.000 0.235 86 S C 2.129 176.606 174.600 -0.205 0.000 1.019 86 S CA 1.074 59.149 58.200 -0.208 0.000 0.982 86 S CB -0.169 62.883 63.200 -0.246 0.000 0.789 86 S HN 0.280 nan 8.310 nan 0.000 0.490 87 A N 1.036 123.671 122.820 -0.309 0.000 2.167 87 A HA 0.384 4.741 4.320 0.061 0.000 0.214 87 A C 1.104 178.692 177.584 0.006 0.000 1.151 87 A CA 0.255 52.169 52.037 -0.205 0.000 0.735 87 A CB -0.340 18.485 19.000 -0.292 0.000 0.802 87 A HN 0.511 nan 8.150 nan 0.000 0.467 88 M N -0.052 119.599 119.600 0.084 0.000 2.247 88 M HA 0.210 4.727 4.480 0.061 0.000 0.326 88 M C -1.680 174.687 176.300 0.112 0.000 1.134 88 M CA -2.365 53.056 55.300 0.201 0.000 1.136 88 M CB 0.177 33.042 32.600 0.442 0.000 1.454 88 M HN -0.027 nan 8.290 nan 0.000 0.467 89 P HA 0.023 nan 4.420 nan 0.000 0.245 89 P C 0.347 177.752 177.300 0.175 0.000 1.206 89 P CA 0.826 64.054 63.100 0.214 0.000 0.781 89 P CB 0.274 32.001 31.700 0.045 0.000 0.994 90 E N 0.544 120.800 120.200 0.093 0.000 2.153 90 E HA 0.146 4.532 4.350 0.061 0.000 0.194 90 E C 1.421 178.055 176.600 0.056 0.000 0.988 90 E CA 1.273 57.714 56.400 0.067 0.000 0.811 90 E CB -0.774 28.955 29.700 0.049 0.000 0.746 90 E HN 0.348 nan 8.360 nan 0.000 0.466 91 G N -0.632 108.202 108.800 0.057 0.000 2.549 91 G HA2 -0.033 3.964 3.960 0.061 0.000 0.404 91 G HA3 -0.033 3.964 3.960 0.061 0.000 0.404 91 G C -1.169 173.777 174.900 0.078 0.000 1.292 91 G CA -0.563 44.523 45.100 -0.024 0.000 0.935 91 G HN 0.276 nan 8.290 nan 0.000 0.512 92 Y N -3.039 117.328 120.300 0.111 0.000 2.588 92 Y HA 0.771 5.348 4.550 0.046 0.000 0.343 92 Y C -0.188 175.818 175.900 0.177 0.000 1.065 92 Y CA -1.647 56.559 58.100 0.177 0.000 1.038 92 Y CB 1.189 39.825 38.460 0.293 0.000 1.297 92 Y HN 0.720 nan 8.280 nan 0.000 0.467 93 V N 2.752 122.920 119.914 0.423 0.000 2.439 93 V HA 0.351 4.507 4.120 0.061 0.000 0.282 93 V C -0.473 175.869 176.094 0.414 0.000 1.039 93 V CA -0.492 61.994 62.300 0.309 0.000 0.913 93 V CB 1.248 33.191 31.823 0.200 0.000 0.983 93 V HN 0.847 nan 8.190 nan 0.000 0.460 94 Q N 3.774 123.799 119.800 0.375 0.000 2.333 94 Q HA 0.502 4.879 4.340 0.061 0.000 0.268 94 Q C -0.903 175.225 176.000 0.212 0.000 1.007 94 Q CA -0.451 55.554 55.803 0.336 0.000 0.810 94 Q CB 1.494 30.486 28.738 0.423 0.000 1.264 94 Q HN 0.803 nan 8.270 nan 0.000 0.452 95 E N 3.164 123.465 120.200 0.169 0.000 2.238 95 E HA 0.554 4.941 4.350 0.061 0.000 0.267 95 E C -1.042 175.624 176.600 0.110 0.000 0.887 95 E CA -0.817 55.654 56.400 0.119 0.000 0.769 95 E CB 2.068 31.825 29.700 0.095 0.000 1.187 95 E HN 0.427 nan 8.360 nan 0.000 0.416 96 R N 0.932 121.479 120.500 0.078 0.000 2.808 96 R HA 0.539 4.916 4.340 0.061 0.000 0.272 96 R C -1.045 175.249 176.300 -0.010 0.000 0.995 96 R CA -0.840 55.289 56.100 0.049 0.000 0.917 96 R CB 2.452 32.777 30.300 0.042 0.000 1.217 96 R HN 0.407 nan 8.270 nan 0.000 0.471 97 T N 2.358 116.884 114.554 -0.047 0.000 2.807 97 T HA 0.551 4.938 4.350 0.061 0.000 0.279 97 T C -0.163 174.332 174.700 -0.343 0.000 0.993 97 T CA -0.504 61.457 62.100 -0.232 0.000 0.970 97 T CB 1.075 69.758 68.868 -0.309 0.000 0.950 97 T HN 0.318 nan 8.240 nan 0.000 0.441 98 I N 3.314 123.569 120.570 -0.524 0.000 2.410 98 I HA 0.411 4.618 4.170 0.061 0.000 0.286 98 I C -1.069 174.588 176.117 -0.767 0.000 1.009 98 I CA -0.755 60.126 61.300 -0.700 0.000 1.111 98 I CB 1.197 38.705 38.000 -0.819 0.000 1.262 98 I HN 0.509 nan 8.210 nan 0.000 0.443 99 F N 5.796 125.505 119.950 -0.402 0.000 2.391 99 F HA 0.427 4.995 4.527 0.068 0.000 0.359 99 F C -0.085 175.453 175.800 -0.437 0.000 1.122 99 F CA -0.444 57.380 58.000 -0.293 0.000 1.120 99 F CB 0.688 39.606 39.000 -0.136 0.000 1.142 99 F HN 0.214 nan 8.300 nan 0.000 0.483 100 F N 2.888 122.814 119.950 -0.039 0.000 2.421 100 F HA 0.279 4.830 4.527 0.039 0.000 0.358 100 F C 0.664 176.456 175.800 -0.013 0.000 1.115 100 F CA -0.907 57.070 58.000 -0.038 0.000 1.160 100 F CB 0.652 39.619 39.000 -0.054 0.000 1.123 100 F HN 0.267 nan 8.300 nan 0.000 0.508 101 K N 3.671 124.143 120.400 0.119 0.000 2.504 101 K HA -0.076 4.281 4.320 0.061 0.000 0.278 101 K C 0.210 176.850 176.600 0.066 0.000 1.025 101 K CA 0.661 56.989 56.287 0.068 0.000 1.093 101 K CB -0.150 32.378 32.500 0.047 0.000 0.873 101 K HN 0.622 nan 8.250 nan 0.000 0.483 102 D N 1.853 122.269 120.400 0.027 0.000 2.911 102 D HA -0.228 4.449 4.640 0.061 0.000 0.227 102 D C -0.334 175.964 176.300 -0.003 0.000 1.164 102 D CA 1.355 55.360 54.000 0.008 0.000 0.782 102 D CB -0.573 40.235 40.800 0.013 0.000 1.094 102 D HN 0.680 nan 8.370 nan 0.000 0.425 103 D N -2.116 118.272 120.400 -0.020 0.000 3.057 103 D HA 0.542 5.219 4.640 0.061 0.000 0.328 103 D C 0.684 176.792 176.300 -0.320 0.000 1.317 103 D CA 0.246 54.177 54.000 -0.114 0.000 0.973 103 D CB 0.540 41.330 40.800 -0.018 0.000 1.424 103 D HN 0.007 nan 8.370 nan 0.000 0.569 104 G N -0.730 107.509 108.800 -0.935 0.000 2.553 104 G HA2 0.464 4.461 3.960 0.061 0.000 0.278 104 G HA3 0.464 4.461 3.960 0.061 0.000 0.278 104 G C -0.386 174.008 174.900 -0.844 0.000 1.349 104 G CA -0.197 44.012 45.100 -1.486 0.000 1.037 104 G HN 0.657 nan 8.290 nan 0.000 0.508 105 N N -2.847 115.539 118.700 -0.524 0.000 2.262 105 N HA 0.480 5.256 4.740 0.061 0.000 0.295 105 N C -1.731 173.968 175.510 0.315 0.000 1.161 105 N CA -0.844 52.144 53.050 -0.104 0.000 0.767 105 N CB 1.592 39.865 38.487 -0.357 0.000 1.499 105 N HN 0.324 nan 8.380 nan 0.000 0.476 106 Y N 0.094 120.509 120.300 0.191 0.000 2.387 106 Y HA 0.505 5.071 4.550 0.027 0.000 0.330 106 Y C 0.033 175.886 175.900 -0.079 0.000 1.133 106 Y CA -1.022 57.147 58.100 0.115 0.000 1.152 106 Y CB 1.516 40.053 38.460 0.129 0.000 1.215 106 Y HN 0.430 nan 8.280 nan 0.000 0.466 107 K N 1.735 122.207 120.400 0.119 0.000 2.463 107 K HA 0.507 4.864 4.320 0.061 0.000 0.255 107 K C -0.754 175.858 176.600 0.021 0.000 0.942 107 K CA -0.648 55.649 56.287 0.016 0.000 0.814 107 K CB 1.798 34.296 32.500 -0.004 0.000 1.122 107 K HN 0.771 nan 8.250 nan 0.000 0.425 108 T N -0.023 114.543 114.554 0.019 0.000 2.887 108 T HA 0.547 4.934 4.350 0.061 0.000 0.288 108 T C -0.615 174.110 174.700 0.040 0.000 1.021 108 T CA -1.018 61.093 62.100 0.018 0.000 1.000 108 T CB 1.962 70.844 68.868 0.023 0.000 1.034 108 T HN 0.574 nan 8.240 nan 0.000 0.467 109 R N 1.141 121.666 120.500 0.041 0.000 2.502 109 R HA 0.692 5.069 4.340 0.061 0.000 0.298 109 R C -1.538 174.805 176.300 0.072 0.000 1.018 109 R CA -0.574 55.563 56.100 0.062 0.000 0.899 109 R CB 1.369 31.697 30.300 0.046 0.000 1.181 109 R HN 1.017 nan 8.270 nan 0.000 0.444 110 A N 3.614 126.497 122.820 0.106 0.000 2.401 110 A HA 0.546 4.903 4.320 0.061 0.000 0.310 110 A C -1.175 176.473 177.584 0.106 0.000 1.075 110 A CA -0.749 51.352 52.037 0.107 0.000 0.746 110 A CB 1.753 20.835 19.000 0.137 0.000 1.277 110 A HN 0.753 nan 8.150 nan 0.000 0.425 111 E N 0.734 120.971 120.200 0.063 0.000 2.176 111 E HA 0.513 4.900 4.350 0.061 0.000 0.267 111 E C -1.431 175.138 176.600 -0.052 0.000 0.893 111 E CA -0.653 55.760 56.400 0.021 0.000 0.761 111 E CB 2.248 31.962 29.700 0.022 0.000 1.133 111 E HN 0.340 nan 8.360 nan 0.000 0.409 112 V N 4.534 124.327 119.914 -0.203 0.000 2.376 112 V HA 0.406 4.562 4.120 0.061 0.000 0.287 112 V C -0.218 175.650 176.094 -0.377 0.000 1.015 112 V CA -0.558 61.536 62.300 -0.343 0.000 0.834 112 V CB 0.946 32.386 31.823 -0.638 0.000 1.001 112 V HN 0.672 nan 8.190 nan 0.000 0.428 113 K N 3.239 123.496 120.400 -0.237 0.000 2.615 113 K HA 0.595 4.952 4.320 0.061 0.000 0.291 113 K C -1.559 174.934 176.600 -0.178 0.000 1.017 113 K CA -0.938 55.252 56.287 -0.161 0.000 0.882 113 K CB 1.460 33.929 32.500 -0.051 0.000 1.522 113 K HN 0.176 nan 8.250 nan 0.000 0.412 114 F N 1.549 121.481 119.950 -0.031 0.000 2.443 114 F HA 0.206 4.776 4.527 0.072 0.000 0.353 114 F C 0.418 176.206 175.800 -0.021 0.000 1.101 114 F CA 0.168 58.150 58.000 -0.031 0.000 1.226 114 F CB 0.961 39.925 39.000 -0.062 0.000 1.140 114 F HN 0.308 nan 8.300 nan 0.000 0.557 115 E N 3.012 123.312 120.200 0.166 0.000 2.183 115 E HA 0.368 4.755 4.350 0.061 0.000 0.250 115 E C 0.714 177.382 176.600 0.113 0.000 0.901 115 E CA -0.012 56.449 56.400 0.102 0.000 0.741 115 E CB 1.085 30.817 29.700 0.054 0.000 1.182 115 E HN 0.825 nan 8.360 nan 0.000 0.425 116 G N 4.554 113.410 108.800 0.094 0.000 2.583 116 G HA2 -0.360 3.637 3.960 0.061 0.000 0.292 116 G HA3 -0.360 3.637 3.960 0.061 0.000 0.292 116 G C 0.533 175.487 174.900 0.089 0.000 1.203 116 G CA 0.375 45.508 45.100 0.056 0.000 0.987 116 G HN 0.498 nan 8.290 nan 0.000 0.554 117 D N 1.117 121.560 120.400 0.072 0.000 2.363 117 D HA 0.188 4.865 4.640 0.061 0.000 0.220 117 D C 1.295 177.752 176.300 0.262 0.000 0.994 117 D CA 1.270 55.325 54.000 0.091 0.000 0.890 117 D CB -0.059 40.762 40.800 0.035 0.000 0.906 117 D HN 0.344 nan 8.370 nan 0.000 0.530 118 T N 1.569 116.259 114.554 0.227 0.000 2.845 118 T HA 0.213 4.600 4.350 0.061 0.000 0.288 118 T C -0.031 174.718 174.700 0.082 0.000 0.980 118 T CA -0.623 61.569 62.100 0.152 0.000 1.071 118 T CB 1.673 70.583 68.868 0.069 0.000 0.941 118 T HN -0.098 nan 8.240 nan 0.000 0.487 119 L N 5.576 126.750 121.223 -0.082 0.000 2.281 119 L HA 0.503 4.879 4.340 0.061 0.000 0.285 119 L C -0.813 175.989 176.870 -0.114 0.000 1.074 119 L CA -0.232 54.385 54.840 -0.371 0.000 0.817 119 L CB 0.632 42.482 42.059 -0.349 0.000 1.168 119 L HN 0.376 nan 8.230 nan 0.000 0.434 120 V N 5.426 125.260 119.914 -0.133 0.000 2.483 120 V HA 0.405 4.562 4.120 0.061 0.000 0.295 120 V C -0.060 176.017 176.094 -0.028 0.000 1.035 120 V CA -0.832 61.443 62.300 -0.041 0.000 0.896 120 V CB 1.838 33.648 31.823 -0.022 0.000 0.986 120 V HN 0.793 nan 8.190 nan 0.000 0.447 121 N N 4.135 122.857 118.700 0.035 0.000 2.524 121 N HA 0.381 5.158 4.740 0.061 0.000 0.261 121 N C -0.716 174.850 175.510 0.093 0.000 0.998 121 N CA -0.496 52.597 53.050 0.071 0.000 0.915 121 N CB 1.043 39.618 38.487 0.146 0.000 1.187 121 N HN 0.597 nan 8.380 nan 0.000 0.507 122 R N 3.464 124.005 120.500 0.067 0.000 2.295 122 R HA 0.566 4.943 4.340 0.061 0.000 0.324 122 R C -0.421 175.924 176.300 0.074 0.000 0.968 122 R CA -0.552 55.589 56.100 0.069 0.000 0.837 122 R CB 1.278 31.603 30.300 0.042 0.000 1.133 122 R HN 0.506 nan 8.270 nan 0.000 0.450 123 I N 1.702 122.322 120.570 0.083 0.000 2.689 123 I HA 0.316 4.523 4.170 0.061 0.000 0.299 123 I C -0.361 175.767 176.117 0.018 0.000 1.059 123 I CA -0.815 60.526 61.300 0.069 0.000 1.055 123 I CB 2.505 40.568 38.000 0.104 0.000 1.243 123 I HN 0.424 nan 8.210 nan 0.000 0.425 124 E N 5.650 125.846 120.200 -0.005 0.000 2.210 124 E HA 0.665 5.052 4.350 0.061 0.000 0.266 124 E C -1.310 175.246 176.600 -0.073 0.000 0.883 124 E CA -0.768 55.601 56.400 -0.051 0.000 0.761 124 E CB 3.225 32.905 29.700 -0.033 0.000 1.156 124 E HN 0.380 nan 8.360 nan 0.000 0.412 125 L N 2.137 123.274 121.223 -0.142 0.000 2.408 125 L HA 0.551 4.928 4.340 0.061 0.000 0.268 125 L C -1.525 175.255 176.870 -0.149 0.000 0.986 125 L CA -0.786 53.958 54.840 -0.160 0.000 0.820 125 L CB 1.225 43.128 42.059 -0.261 0.000 1.303 125 L HN 0.297 nan 8.230 nan 0.000 0.411 126 K N 3.489 123.852 120.400 -0.061 0.000 2.397 126 K HA 0.679 5.036 4.320 0.061 0.000 0.253 126 K C -0.624 176.043 176.600 0.111 0.000 0.932 126 K CA -0.556 55.731 56.287 0.000 0.000 0.795 126 K CB 2.105 34.614 32.500 0.015 0.000 1.159 126 K HN 0.792 nan 8.250 nan 0.000 0.424 127 G N 2.510 111.423 108.800 0.187 0.000 2.530 127 G HA2 0.722 4.719 3.960 0.061 0.000 0.316 127 G HA3 0.722 4.719 3.960 0.061 0.000 0.316 127 G C -0.512 174.650 174.900 0.436 0.000 1.298 127 G CA -0.667 44.720 45.100 0.478 0.000 0.948 127 G HN 0.563 nan 8.290 nan 0.000 0.486 128 I N -1.289 119.533 120.570 0.419 0.000 2.934 128 I HA 0.686 4.893 4.170 0.061 0.000 0.306 128 I C 0.045 176.195 176.117 0.054 0.000 1.110 128 I CA -0.938 60.492 61.300 0.217 0.000 1.019 128 I CB 2.565 40.626 38.000 0.102 0.000 1.227 128 I HN 0.541 nan 8.210 nan 0.000 0.434 129 D N 1.620 122.049 120.400 0.048 0.000 3.041 129 D HA -0.185 4.492 4.640 0.061 0.000 0.220 129 D C -0.683 175.507 176.300 -0.183 0.000 1.157 129 D CA 0.979 54.938 54.000 -0.069 0.000 0.876 129 D CB -0.590 40.138 40.800 -0.121 0.000 1.107 129 D HN 0.397 nan 8.370 nan 0.000 0.422 130 F N 1.070 121.038 119.950 0.030 0.000 2.399 130 F HA 0.242 4.804 4.527 0.057 0.000 0.342 130 F C 1.417 177.215 175.800 -0.003 0.000 1.106 130 F CA -0.170 57.828 58.000 -0.003 0.000 1.196 130 F CB 0.706 39.690 39.000 -0.026 0.000 1.163 130 F HN -0.373 nan 8.300 nan 0.000 0.547 131 K N 3.194 123.675 120.400 0.135 0.000 2.349 131 K HA 0.046 4.403 4.320 0.061 0.000 0.288 131 K C 0.786 177.436 176.600 0.084 0.000 1.058 131 K CA -0.332 56.004 56.287 0.082 0.000 0.953 131 K CB 0.752 33.275 32.500 0.039 0.000 0.997 131 K HN 0.535 nan 8.250 nan 0.000 0.477 132 E N 2.064 122.310 120.200 0.077 0.000 2.130 132 E HA -0.224 4.163 4.350 0.061 0.000 0.196 132 E C 0.845 177.455 176.600 0.017 0.000 0.998 132 E CA 1.553 57.988 56.400 0.059 0.000 0.806 132 E CB -0.019 29.726 29.700 0.075 0.000 0.738 132 E HN 0.704 nan 8.360 nan 0.000 0.459 133 D N -0.406 120.005 120.400 0.018 0.000 2.368 133 D HA 0.106 4.782 4.640 0.061 0.000 0.218 133 D C 0.914 177.213 176.300 -0.002 0.000 1.112 133 D CA -0.009 53.994 54.000 0.006 0.000 0.834 133 D CB -0.381 40.426 40.800 0.013 0.000 0.953 133 D HN -0.012 nan 8.370 nan 0.000 0.505 134 G N 0.226 109.024 108.800 -0.003 0.000 2.588 134 G HA2 -0.007 3.990 3.960 0.061 0.000 0.278 134 G HA3 -0.007 3.990 3.960 0.061 0.000 0.278 134 G C 0.885 175.760 174.900 -0.041 0.000 1.307 134 G CA -0.548 44.549 45.100 -0.005 0.000 1.016 134 G HN 0.006 nan 8.290 nan 0.000 0.503 135 N N -0.915 117.761 118.700 -0.040 0.000 2.381 135 N HA -0.068 4.708 4.740 0.061 0.000 0.182 135 N C 1.912 177.322 175.510 -0.166 0.000 1.025 135 N CA 0.553 53.562 53.050 -0.068 0.000 0.888 135 N CB -0.004 38.465 38.487 -0.031 0.000 0.965 135 N HN 0.328 nan 8.380 nan 0.000 0.438 136 I N 0.424 120.860 120.570 -0.224 0.000 2.405 136 I HA -0.015 4.192 4.170 0.061 0.000 0.236 136 I C 2.075 177.875 176.117 -0.529 0.000 1.071 136 I CA 0.578 61.625 61.300 -0.421 0.000 1.398 136 I CB -0.415 37.259 38.000 -0.542 0.000 1.162 136 I HN -0.041 nan 8.210 nan 0.000 0.432 137 L N 0.187 121.165 121.223 -0.408 0.000 2.376 137 L HA -0.010 4.367 4.340 0.061 0.000 0.219 137 L C 2.041 178.688 176.870 -0.371 0.000 1.133 137 L CA 0.948 55.507 54.840 -0.469 0.000 0.816 137 L CB -0.775 41.117 42.059 -0.279 0.000 0.933 137 L HN 0.393 nan 8.230 nan 0.000 0.449 138 G N -2.587 106.079 108.800 -0.223 0.000 2.985 138 G HA2 -0.067 3.930 3.960 0.061 0.000 0.209 138 G HA3 -0.067 3.930 3.960 0.061 0.000 0.209 138 G C 0.313 175.209 174.900 -0.006 0.000 1.165 138 G CA -0.275 44.778 45.100 -0.079 0.000 0.776 138 G HN 0.552 nan 8.290 nan 0.000 0.541 139 H N -0.403 118.594 119.070 -0.123 0.000 2.677 139 H HA -0.114 4.478 4.556 0.060 0.000 0.321 139 H C 0.788 176.084 175.328 -0.054 0.000 1.171 139 H CA 1.230 57.217 56.048 -0.102 0.000 1.139 139 H CB -1.196 28.506 29.762 -0.099 0.000 1.515 139 H HN 0.474 nan 8.280 nan 0.000 0.423 140 K N 0.526 120.933 120.400 0.011 0.000 2.372 140 K HA 0.264 4.621 4.320 0.061 0.000 0.200 140 K C 0.843 177.463 176.600 0.034 0.000 1.022 140 K CA 0.024 56.325 56.287 0.024 0.000 1.125 140 K CB 0.950 33.453 32.500 0.006 0.000 0.855 140 K HN 0.187 nan 8.250 nan 0.000 0.524 141 L N 1.704 122.947 121.223 0.034 0.000 2.325 141 L HA 0.243 4.620 4.340 0.061 0.000 0.279 141 L C 0.321 177.256 176.870 0.108 0.000 1.054 141 L CA -0.654 54.218 54.840 0.054 0.000 0.804 141 L CB 1.143 43.200 42.059 -0.004 0.000 1.200 141 L HN 0.067 nan 8.230 nan 0.000 0.436 142 E N 0.781 121.052 120.200 0.118 0.000 2.398 142 E HA -0.062 4.325 4.350 0.061 0.000 0.263 142 E C -1.039 175.691 176.600 0.217 0.000 1.046 142 E CA 0.019 56.509 56.400 0.151 0.000 0.908 142 E CB 0.603 30.375 29.700 0.120 0.000 0.963 142 E HN 0.323 nan 8.360 nan 0.000 0.431 143 Y N 4.963 125.328 120.300 0.109 0.000 2.636 143 Y HA 0.104 4.695 4.550 0.069 0.000 0.334 143 Y C -0.705 175.283 175.900 0.147 0.000 1.286 143 Y CA -0.242 57.940 58.100 0.137 0.000 1.688 143 Y CB -0.753 37.769 38.460 0.103 0.000 1.662 143 Y HN 0.529 nan 8.280 nan 0.000 0.465 144 N N 1.251 119.961 118.700 0.017 0.000 3.378 144 N HA 0.360 5.137 4.740 0.061 0.000 0.294 144 N C -2.351 173.262 175.510 0.171 0.000 1.544 144 N CA -1.026 52.050 53.050 0.043 0.000 0.872 144 N CB 1.245 39.779 38.487 0.078 0.000 1.670 144 N HN 0.159 nan 8.380 nan 0.000 0.551 145 Y N -0.730 119.595 120.300 0.042 0.000 2.409 145 Y HA 0.390 4.993 4.550 0.088 0.000 0.321 145 Y C -1.522 174.416 175.900 0.063 0.000 1.209 145 Y CA -0.719 57.436 58.100 0.092 0.000 1.086 145 Y CB 1.475 39.986 38.460 0.085 0.000 1.320 145 Y HN 0.573 nan 8.280 nan 0.000 0.440 146 N N 2.131 120.773 118.700 -0.097 0.000 2.515 146 N HA 0.351 5.128 4.740 0.061 0.000 0.279 146 N C -0.791 174.634 175.510 -0.141 0.000 1.164 146 N CA -0.326 52.620 53.050 -0.174 0.000 0.982 146 N CB 1.657 39.893 38.487 -0.419 0.000 1.170 146 N HN 0.482 nan 8.380 nan 0.000 0.474 147 S N 0.449 116.037 115.700 -0.187 0.000 2.565 147 S HA 0.282 4.789 4.470 0.061 0.000 0.274 147 S C -0.594 173.843 174.600 -0.272 0.000 1.309 147 S CA -0.219 57.941 58.200 -0.066 0.000 1.043 147 S CB 0.172 63.365 63.200 -0.012 0.000 0.939 147 S HN 0.468 nan 8.310 nan 0.000 0.504 148 H N 0.538 119.644 119.070 0.059 0.000 2.954 148 H HA 0.321 4.919 4.556 0.070 0.000 0.361 148 H C -0.666 174.629 175.328 -0.056 0.000 1.122 148 H CA -0.654 55.383 56.048 -0.018 0.000 1.217 148 H CB 1.119 30.850 29.762 -0.051 0.000 1.776 148 H HN 0.589 nan 8.280 nan 0.000 0.533 149 N N 0.979 119.653 118.700 -0.042 0.000 2.513 149 N HA 0.424 5.201 4.740 0.061 0.000 0.274 149 N C -1.062 174.161 175.510 -0.478 0.000 1.189 149 N CA -0.526 52.364 53.050 -0.266 0.000 0.975 149 N CB 1.564 39.674 38.487 -0.629 0.000 1.157 149 N HN 0.051 nan 8.380 nan 0.000 0.465 150 V N 2.553 122.111 119.914 -0.593 0.000 2.444 150 V HA 0.236 4.393 4.120 0.061 0.000 0.294 150 V C -1.227 174.496 176.094 -0.618 0.000 1.022 150 V CA -0.659 61.280 62.300 -0.602 0.000 0.850 150 V CB 0.531 32.052 31.823 -0.503 0.000 0.992 150 V HN 0.555 nan 8.190 nan 0.000 0.426 151 Y N 5.066 125.391 120.300 0.042 0.000 2.367 151 Y HA 0.552 5.141 4.550 0.066 0.000 0.342 151 Y C 0.410 176.316 175.900 0.011 0.000 0.979 151 Y CA -0.619 57.511 58.100 0.051 0.000 1.161 151 Y CB 0.887 39.374 38.460 0.045 0.000 1.155 151 Y HN 0.424 nan 8.280 nan 0.000 0.503 152 I N 6.016 126.574 120.570 -0.020 0.000 2.353 152 I HA 0.417 4.624 4.170 0.061 0.000 0.293 152 I C -0.080 175.998 176.117 -0.065 0.000 0.992 152 I CA -0.671 60.570 61.300 -0.099 0.000 1.268 152 I CB 1.090 38.893 38.000 -0.328 0.000 1.387 152 I HN 0.614 nan 8.210 nan 0.000 0.478 153 M N 5.124 124.721 119.600 -0.006 0.000 2.530 153 M HA 0.798 5.315 4.480 0.061 0.000 0.307 153 M C -0.783 175.501 176.300 -0.027 0.000 1.161 153 M CA -0.666 54.642 55.300 0.013 0.000 0.903 153 M CB 2.118 34.739 32.600 0.036 0.000 1.711 153 M HN 0.502 nan 8.290 nan 0.000 0.451 154 A N 1.389 124.206 122.820 -0.005 0.000 2.483 154 A HA 0.275 4.632 4.320 0.061 0.000 0.238 154 A C -0.491 177.059 177.584 -0.056 0.000 1.070 154 A CA 0.134 52.144 52.037 -0.045 0.000 0.770 154 A CB 0.002 19.003 19.000 0.002 0.000 1.008 154 A HN 0.852 nan 8.150 nan 0.000 0.497 155 D N 1.053 121.397 120.400 -0.095 0.000 2.443 155 D HA 0.234 4.911 4.640 0.061 0.000 0.281 155 D C 0.742 177.009 176.300 -0.055 0.000 1.210 155 D CA -0.318 53.641 54.000 -0.068 0.000 0.875 155 D CB 0.269 41.016 40.800 -0.088 0.000 1.125 155 D HN 0.535 nan 8.370 nan 0.000 0.503 156 K N 0.491 120.875 120.400 -0.026 0.000 2.147 156 K HA -0.135 4.222 4.320 0.061 0.000 0.205 156 K C 1.614 178.212 176.600 -0.004 0.000 1.049 156 K CA 0.965 57.245 56.287 -0.011 0.000 0.936 156 K CB 0.323 32.824 32.500 0.002 0.000 0.722 156 K HN 0.413 nan 8.250 nan 0.000 0.446 157 Q N 0.421 120.218 119.800 -0.004 0.000 2.291 157 Q HA -0.080 4.297 4.340 0.061 0.000 0.206 157 Q C 1.096 177.099 176.000 0.005 0.000 0.976 157 Q CA 0.974 56.779 55.803 0.003 0.000 0.875 157 Q CB 0.291 29.032 28.738 0.004 0.000 0.927 157 Q HN 0.099 nan 8.270 nan 0.000 0.450 158 K N 0.057 120.454 120.400 -0.005 0.000 2.373 158 K HA 0.064 4.421 4.320 0.061 0.000 0.202 158 K C 0.051 176.655 176.600 0.007 0.000 1.025 158 K CA -0.116 56.171 56.287 0.001 0.000 1.115 158 K CB 0.464 32.956 32.500 -0.013 0.000 0.858 158 K HN 0.086 nan 8.250 nan 0.000 0.525 159 N N 0.909 119.613 118.700 0.006 0.000 2.721 159 N HA -0.190 4.586 4.740 0.061 0.000 0.249 159 N C -0.168 175.359 175.510 0.028 0.000 1.072 159 N CA 1.122 54.193 53.050 0.035 0.000 0.710 159 N CB -0.897 37.631 38.487 0.068 0.000 0.993 159 N HN 0.484 nan 8.380 nan 0.000 0.547 160 G N -1.155 107.565 108.800 -0.133 0.000 2.793 160 G HA2 0.674 4.671 3.960 0.061 0.000 0.248 160 G HA3 0.674 4.671 3.960 0.061 0.000 0.248 160 G C -0.763 173.755 174.900 -0.635 0.000 1.198 160 G CA -0.268 44.540 45.100 -0.487 0.000 0.865 160 G HN 0.706 nan 8.290 nan 0.000 0.534 161 I N -2.509 117.615 120.570 -0.743 0.000 3.074 161 I HA 0.851 5.058 4.170 0.061 0.000 0.310 161 I C -1.377 174.593 176.117 -0.245 0.000 1.153 161 I CA -1.283 59.725 61.300 -0.486 0.000 0.993 161 I CB 2.608 40.229 38.000 -0.632 0.000 1.237 161 I HN 0.399 nan 8.210 nan 0.000 0.443 162 K N 2.688 123.020 120.400 -0.113 0.000 2.385 162 K HA 0.851 5.208 4.320 0.061 0.000 0.248 162 K C -1.552 175.078 176.600 0.049 0.000 0.955 162 K CA -0.945 55.337 56.287 -0.008 0.000 0.816 162 K CB 3.004 35.519 32.500 0.025 0.000 1.250 162 K HN 0.454 nan 8.250 nan 0.000 0.434 163 V N 1.086 121.068 119.914 0.113 0.000 2.733 163 V HA 0.398 4.555 4.120 0.061 0.000 0.306 163 V C -1.017 175.191 176.094 0.191 0.000 1.084 163 V CA -0.931 61.481 62.300 0.187 0.000 0.905 163 V CB 1.915 33.892 31.823 0.256 0.000 1.010 163 V HN 0.837 nan 8.190 nan 0.000 0.424 164 N N 3.448 122.281 118.700 0.221 0.000 2.249 164 N HA 0.812 5.589 4.740 0.061 0.000 0.296 164 N C -1.702 173.982 175.510 0.291 0.000 1.051 164 N CA -0.224 52.869 53.050 0.071 0.000 0.815 164 N CB 2.888 41.396 38.487 0.036 0.000 1.487 164 N HN 0.669 nan 8.380 nan 0.000 0.475 165 F N -0.336 119.533 119.950 -0.135 0.000 2.799 165 F HA 0.470 4.985 4.527 -0.019 0.000 0.316 165 F C -1.904 173.791 175.800 -0.175 0.000 1.155 165 F CA -1.086 56.852 58.000 -0.104 0.000 0.916 165 F CB 0.787 39.710 39.000 -0.129 0.000 1.294 165 F HN 0.121 nan 8.300 nan 0.000 0.447 166 K N 2.552 122.985 120.400 0.055 0.000 2.270 166 K HA 0.689 5.046 4.320 0.061 0.000 0.255 166 K C -1.312 175.185 176.600 -0.173 0.000 0.936 166 K CA -0.904 55.331 56.287 -0.086 0.000 0.809 166 K CB 2.356 34.829 32.500 -0.044 0.000 1.131 166 K HN 0.478 nan 8.250 nan 0.000 0.427 167 I N 2.823 123.201 120.570 -0.319 0.000 2.412 167 I HA 0.349 4.556 4.170 0.061 0.000 0.296 167 I C -0.120 175.765 176.117 -0.386 0.000 0.987 167 I CA -0.806 60.101 61.300 -0.655 0.000 1.180 167 I CB 1.581 39.189 38.000 -0.653 0.000 1.340 167 I HN 0.479 nan 8.210 nan 0.000 0.455 168 R N 4.811 125.192 120.500 -0.198 0.000 2.265 168 R HA 0.382 4.759 4.340 0.061 0.000 0.328 168 R C -0.664 175.531 176.300 -0.174 0.000 0.969 168 R CA -0.533 55.520 56.100 -0.078 0.000 0.832 168 R CB 0.980 31.320 30.300 0.065 0.000 1.139 168 R HN 0.452 nan 8.270 nan 0.000 0.457 169 H N 2.345 121.413 119.070 -0.003 0.000 2.594 169 H HA 0.202 4.778 4.556 0.034 0.000 0.304 169 H C -0.245 175.088 175.328 0.008 0.000 1.068 169 H CA -0.759 55.275 56.048 -0.024 0.000 1.308 169 H CB 0.976 30.761 29.762 0.039 0.000 1.409 169 H HN 0.394 nan 8.280 nan 0.000 0.460 170 N N 2.772 121.535 118.700 0.104 0.000 2.479 170 N HA 0.158 4.935 4.740 0.061 0.000 0.257 170 N C 0.213 175.775 175.510 0.087 0.000 1.232 170 N CA 0.061 53.157 53.050 0.076 0.000 0.920 170 N CB 1.128 39.645 38.487 0.050 0.000 1.105 170 N HN 0.491 nan 8.380 nan 0.000 0.444 171 I N 1.048 121.659 120.570 0.069 0.000 2.530 171 I HA 0.066 4.273 4.170 0.061 0.000 0.297 171 I C 1.521 177.669 176.117 0.051 0.000 1.011 171 I CA -0.622 60.715 61.300 0.061 0.000 1.107 171 I CB 1.729 39.762 38.000 0.055 0.000 1.285 171 I HN 0.657 nan 8.210 nan 0.000 0.436 172 E N 3.044 123.274 120.200 0.051 0.000 2.476 172 E HA -0.354 4.033 4.350 0.061 0.000 0.241 172 E C 0.288 176.909 176.600 0.036 0.000 1.154 172 E CA 2.464 58.891 56.400 0.044 0.000 1.002 172 E CB -0.471 29.253 29.700 0.040 0.000 0.834 172 E HN 0.844 nan 8.360 nan 0.000 0.454 173 D N -1.934 118.485 120.400 0.032 0.000 2.503 173 D HA 0.219 4.896 4.640 0.061 0.000 0.218 173 D C 1.212 177.527 176.300 0.025 0.000 1.183 173 D CA 0.306 54.322 54.000 0.026 0.000 0.827 173 D CB 0.896 41.710 40.800 0.023 0.000 1.034 173 D HN 0.363 nan 8.370 nan 0.000 0.510 174 G N -0.401 108.416 108.800 0.028 0.000 2.218 174 G HA2 -0.242 3.755 3.960 0.061 0.000 0.216 174 G HA3 -0.242 3.755 3.960 0.061 0.000 0.216 174 G C 0.452 175.367 174.900 0.025 0.000 0.994 174 G CA 0.096 45.211 45.100 0.024 0.000 0.637 174 G HN 0.464 nan 8.290 nan 0.000 0.505 175 S N -0.365 115.352 115.700 0.028 0.000 2.608 175 S HA 0.625 5.132 4.470 0.061 0.000 0.261 175 S C 0.566 175.190 174.600 0.041 0.000 1.314 175 S CA 0.368 58.587 58.200 0.031 0.000 0.992 175 S CB 1.161 64.380 63.200 0.032 0.000 0.935 175 S HN 1.608 nan 8.310 nan 0.000 0.564 176 V N 1.225 121.166 119.914 0.045 0.000 2.823 176 V HA 0.728 4.885 4.120 0.061 0.000 0.312 176 V C -0.925 175.217 176.094 0.080 0.000 1.072 176 V CA -1.062 61.275 62.300 0.062 0.000 0.937 176 V CB 1.717 33.569 31.823 0.049 0.000 1.013 176 V HN 0.721 nan 8.190 nan 0.000 0.430 177 Q N 2.923 122.798 119.800 0.125 0.000 2.368 177 Q HA 0.586 4.962 4.340 0.061 0.000 0.256 177 Q C -1.121 174.998 176.000 0.198 0.000 0.980 177 Q CA -0.262 55.644 55.803 0.172 0.000 0.887 177 Q CB 1.115 29.982 28.738 0.215 0.000 1.221 177 Q HN 0.876 nan 8.270 nan 0.000 0.458 178 L N 2.723 124.024 121.223 0.131 0.000 2.371 178 L HA 0.695 5.072 4.340 0.061 0.000 0.272 178 L C -0.191 176.707 176.870 0.046 0.000 1.124 178 L CA -0.812 54.065 54.840 0.061 0.000 0.816 178 L CB 1.149 43.221 42.059 0.021 0.000 1.129 178 L HN 0.781 nan 8.230 nan 0.000 0.448 179 A N 2.201 124.974 122.820 -0.079 0.000 2.410 179 A HA 0.369 4.726 4.320 0.061 0.000 0.289 179 A C -1.031 176.425 177.584 -0.214 0.000 1.200 179 A CA -0.565 51.266 52.037 -0.343 0.000 0.751 179 A CB 0.771 19.581 19.000 -0.316 0.000 1.161 179 A HN 0.630 nan 8.150 nan 0.000 0.459 180 D N 1.633 121.898 120.400 -0.225 0.000 2.313 180 D HA 0.417 5.094 4.640 0.061 0.000 0.239 180 D C -0.589 175.566 176.300 -0.240 0.000 1.142 180 D CA 0.348 54.271 54.000 -0.128 0.000 0.847 180 D CB 0.301 41.137 40.800 0.059 0.000 1.082 180 D HN 0.554 nan 8.370 nan 0.000 0.480 181 H N 2.607 121.272 119.070 -0.675 0.000 2.457 181 H HA 0.386 4.944 4.556 0.004 0.000 0.335 181 H C -0.797 174.018 175.328 -0.856 0.000 1.115 181 H CA -0.241 55.342 56.048 -0.776 0.000 1.219 181 H CB 0.724 29.570 29.762 -1.527 0.000 1.471 181 H HN 0.325 nan 8.280 nan 0.000 0.491 182 Y N 1.275 121.500 120.300 -0.126 0.000 2.350 182 Y HA 0.345 4.933 4.550 0.064 0.000 0.338 182 Y C -0.057 175.839 175.900 -0.007 0.000 0.961 182 Y CA -0.660 57.426 58.100 -0.023 0.000 1.100 182 Y CB 1.787 40.274 38.460 0.046 0.000 1.179 182 Y HN 0.526 nan 8.280 nan 0.000 0.454 183 Q N 2.785 122.670 119.800 0.141 0.000 2.389 183 Q HA 0.568 4.945 4.340 0.061 0.000 0.277 183 Q C -1.784 174.292 176.000 0.127 0.000 1.082 183 Q CA -0.837 55.054 55.803 0.146 0.000 0.810 183 Q CB 2.403 31.259 28.738 0.197 0.000 1.374 183 Q HN 0.794 nan 8.270 nan 0.000 0.422 184 Q N 1.749 121.614 119.800 0.108 0.000 2.389 184 Q HA 0.497 4.874 4.340 0.061 0.000 0.277 184 Q C -1.635 174.406 176.000 0.067 0.000 1.082 184 Q CA -0.872 54.966 55.803 0.057 0.000 0.810 184 Q CB 2.303 31.069 28.738 0.048 0.000 1.374 184 Q HN 0.567 nan 8.270 nan 0.000 0.422 185 N N 0.404 119.093 118.700 -0.019 0.000 2.238 185 N HA 0.603 5.379 4.740 0.061 0.000 0.302 185 N C -1.594 173.901 175.510 -0.024 0.000 1.072 185 N CA -0.453 52.612 53.050 0.025 0.000 0.792 185 N CB 2.198 40.646 38.487 -0.065 0.000 1.425 185 N HN 0.559 nan 8.380 nan 0.000 0.478 186 T N -1.897 112.779 114.554 0.205 0.000 2.909 186 T HA 0.643 5.029 4.350 0.061 0.000 0.299 186 T C -3.087 171.859 174.700 0.410 0.000 1.073 186 T CA -2.109 60.134 62.100 0.240 0.000 0.999 186 T CB 2.140 71.094 68.868 0.144 0.000 1.098 186 T HN 0.083 nan 8.240 nan 0.000 0.477 187 P HA 0.373 nan 4.420 nan 0.000 0.272 187 P C 0.599 178.019 177.300 0.200 0.000 1.223 187 P CA -0.529 62.746 63.100 0.292 0.000 0.784 187 P CB 0.747 32.562 31.700 0.191 0.000 0.923 188 I N 0.309 120.977 120.570 0.164 0.000 2.333 188 I HA -0.001 4.206 4.170 0.061 0.000 0.246 188 I C 1.633 177.800 176.117 0.083 0.000 1.106 188 I CA 1.082 62.449 61.300 0.112 0.000 1.411 188 I CB -0.575 37.477 38.000 0.087 0.000 1.082 188 I HN 0.426 nan 8.210 nan 0.000 0.420 189 G N -0.523 108.322 108.800 0.074 0.000 2.557 189 G HA2 0.021 4.017 3.960 0.061 0.000 0.292 189 G HA3 0.021 4.017 3.960 0.061 0.000 0.292 189 G C -0.210 174.722 174.900 0.053 0.000 1.237 189 G CA -0.089 45.043 45.100 0.053 0.000 0.978 189 G HN 0.107 nan 8.290 nan 0.000 0.498 190 D N -1.590 118.834 120.400 0.039 0.000 2.369 190 D HA 0.211 4.888 4.640 0.061 0.000 0.211 190 D C 1.415 177.732 176.300 0.029 0.000 1.077 190 D CA 0.420 54.442 54.000 0.036 0.000 0.842 190 D CB 0.066 40.883 40.800 0.028 0.000 0.947 190 D HN 0.455 nan 8.370 nan 0.000 0.509 191 G N 0.038 108.853 108.800 0.024 0.000 2.532 191 G HA2 0.470 4.466 3.960 0.061 0.000 0.291 191 G HA3 0.470 4.466 3.960 0.061 0.000 0.291 191 G C -2.266 172.643 174.900 0.014 0.000 1.349 191 G CA -0.961 44.148 45.100 0.014 0.000 1.038 191 G HN 0.024 nan 8.290 nan 0.000 0.518 192 P HA 0.313 nan 4.420 nan 0.000 0.268 192 P C -0.177 177.116 177.300 -0.011 0.000 1.204 192 P CA -0.182 62.918 63.100 0.000 0.000 0.768 192 P CB 1.140 32.835 31.700 -0.009 0.000 0.842 193 V N 0.819 120.736 119.914 0.004 0.000 3.126 193 V HA 0.537 4.693 4.120 0.061 0.000 0.314 193 V C -0.477 175.621 176.094 0.007 0.000 1.138 193 V CA -1.318 60.970 62.300 -0.021 0.000 1.034 193 V CB 1.583 33.409 31.823 0.005 0.000 1.075 193 V HN 0.217 nan 8.190 nan 0.000 0.442 194 L N 1.892 123.103 121.223 -0.020 0.000 2.349 194 L HA 0.456 4.833 4.340 0.061 0.000 0.275 194 L C -0.338 176.592 176.870 0.101 0.000 1.115 194 L CA -0.225 54.611 54.840 -0.007 0.000 0.820 194 L CB 1.045 43.045 42.059 -0.098 0.000 1.135 194 L HN 0.510 nan 8.230 nan 0.000 0.445 195 L N 6.057 127.311 121.223 0.052 0.000 2.277 195 L HA 0.421 4.798 4.340 0.061 0.000 0.284 195 L C -1.884 175.033 176.870 0.078 0.000 1.028 195 L CA -1.618 53.254 54.840 0.054 0.000 0.835 195 L CB 1.480 43.561 42.059 0.037 0.000 1.215 195 L HN 0.424 nan 8.230 nan 0.000 0.425 196 P HA 0.215 nan 4.420 nan 0.000 0.279 196 P C -1.094 176.386 177.300 0.299 0.000 1.252 196 P CA -0.621 62.664 63.100 0.309 0.000 0.811 196 P CB 1.389 33.312 31.700 0.370 0.000 1.035 197 D N 0.830 121.449 120.400 0.366 0.000 2.360 197 D HA 0.114 4.791 4.640 0.061 0.000 0.242 197 D C 0.329 176.739 176.300 0.182 0.000 1.184 197 D CA 0.139 54.222 54.000 0.139 0.000 0.930 197 D CB 0.105 40.905 40.800 -0.001 0.000 1.161 197 D HN 0.260 nan 8.370 nan 0.000 0.447 198 N N 1.424 120.205 118.700 0.136 0.000 2.458 198 N HA 0.077 4.854 4.740 0.061 0.000 0.258 198 N C 0.077 175.721 175.510 0.224 0.000 1.219 198 N CA 0.429 53.573 53.050 0.156 0.000 0.902 198 N CB 0.249 38.803 38.487 0.111 0.000 1.076 198 N HN 0.453 nan 8.380 nan 0.000 0.455 199 H N -0.927 118.201 119.070 0.096 0.000 2.905 199 H HA 0.374 4.968 4.556 0.063 0.000 0.280 199 H C -1.271 174.146 175.328 0.148 0.000 1.445 199 H CA -0.852 55.224 56.048 0.046 0.000 1.165 199 H CB 0.573 30.288 29.762 -0.080 0.000 1.857 199 H HN 0.524 nan 8.280 nan 0.000 0.567 200 Y N -0.261 120.045 120.300 0.010 0.000 2.602 200 Y HA 0.727 5.311 4.550 0.056 0.000 0.342 200 Y C -1.454 174.375 175.900 -0.119 0.000 1.029 200 Y CA -1.466 56.519 58.100 -0.192 0.000 1.080 200 Y CB 1.537 39.771 38.460 -0.376 0.000 1.284 200 Y HN 0.496 nan 8.280 nan 0.000 0.485 201 L N 2.218 123.474 121.223 0.055 0.000 2.329 201 L HA 0.561 4.938 4.340 0.061 0.000 0.279 201 L C -0.519 176.437 176.870 0.142 0.000 1.014 201 L CA -0.922 53.917 54.840 -0.000 0.000 0.814 201 L CB 2.091 44.159 42.059 0.015 0.000 1.257 201 L HN 0.723 nan 8.230 nan 0.000 0.424 202 S N 1.575 117.308 115.700 0.055 0.000 2.429 202 S HA 0.537 5.044 4.470 0.061 0.000 0.302 202 S C -1.018 173.562 174.600 -0.033 0.000 1.115 202 S CA -0.372 57.886 58.200 0.098 0.000 1.095 202 S CB 0.565 63.843 63.200 0.131 0.000 0.987 202 S HN 0.235 nan 8.310 nan 0.000 0.474 203 Y N 1.989 122.289 120.300 -0.000 0.000 2.377 203 Y HA 0.481 5.104 4.550 0.122 0.000 0.339 203 Y C 0.345 176.291 175.900 0.076 0.000 1.011 203 Y CA -0.534 57.580 58.100 0.024 0.000 1.093 203 Y CB 1.507 39.958 38.460 -0.015 0.000 1.201 203 Y HN 0.532 nan 8.280 nan 0.000 0.455 204 Q N 1.559 121.505 119.800 0.243 0.000 2.347 204 Q HA 0.666 5.043 4.340 0.061 0.000 0.271 204 Q C -1.448 174.698 176.000 0.242 0.000 1.064 204 Q CA -0.812 55.133 55.803 0.235 0.000 0.800 204 Q CB 2.468 31.330 28.738 0.206 0.000 1.304 204 Q HN 0.559 nan 8.270 nan 0.000 0.438 205 S N 0.849 116.680 115.700 0.218 0.000 2.547 205 S HA 0.879 5.386 4.470 0.061 0.000 0.281 205 S C -1.407 173.266 174.600 0.122 0.000 1.118 205 S CA -0.820 57.450 58.200 0.117 0.000 0.947 205 S CB 1.795 64.943 63.200 -0.086 0.000 1.053 205 S HN 0.637 nan 8.310 nan 0.000 0.482 206 A N 3.144 126.008 122.820 0.073 0.000 2.356 206 A HA 0.815 5.172 4.320 0.061 0.000 0.310 206 A C -1.066 176.523 177.584 0.010 0.000 1.075 206 A CA -0.670 51.406 52.037 0.066 0.000 0.746 206 A CB 0.684 19.740 19.000 0.093 0.000 1.221 206 A HN 0.771 nan 8.150 nan 0.000 0.443 207 L N 2.303 123.502 121.223 -0.041 0.000 2.329 207 L HA 0.797 5.174 4.340 0.061 0.000 0.279 207 L C 0.430 177.296 176.870 -0.007 0.000 1.014 207 L CA -0.463 54.292 54.840 -0.142 0.000 0.814 207 L CB 1.902 43.631 42.059 -0.551 0.000 1.257 207 L HN 0.939 nan 8.230 nan 0.000 0.424 208 S N 1.491 117.273 115.700 0.138 0.000 2.752 208 S HA 0.693 5.200 4.470 0.061 0.000 0.284 208 S C -1.355 173.362 174.600 0.195 0.000 1.189 208 S CA -1.098 57.238 58.200 0.227 0.000 0.835 208 S CB 2.630 65.899 63.200 0.114 0.000 1.192 208 S HN 0.426 nan 8.310 nan 0.000 0.506 209 K N 0.489 120.960 120.400 0.118 0.000 2.395 209 K HA 0.535 4.891 4.320 0.061 0.000 0.247 209 K C -1.809 174.911 176.600 0.200 0.000 0.973 209 K CA -0.533 55.818 56.287 0.106 0.000 0.828 209 K CB 1.785 34.270 32.500 -0.024 0.000 1.272 209 K HN 0.791 nan 8.250 nan 0.000 0.439 210 D N 2.304 122.926 120.400 0.371 0.000 2.329 210 D HA 0.228 4.905 4.640 0.061 0.000 0.232 210 D C -1.690 174.625 176.300 0.024 0.000 1.088 210 D CA -2.210 51.827 54.000 0.062 0.000 0.835 210 D CB 1.467 42.193 40.800 -0.123 0.000 1.078 210 D HN 0.033 nan 8.370 nan 0.000 0.495 211 P HA -0.049 nan 4.420 nan 0.000 0.222 211 P C 0.477 177.763 177.300 -0.024 0.000 1.147 211 P CA 0.603 63.706 63.100 0.006 0.000 0.790 211 P CB 0.400 32.103 31.700 0.004 0.000 0.780 212 N N -0.369 118.298 118.700 -0.055 0.000 2.398 212 N HA -0.020 4.756 4.740 0.061 0.000 0.188 212 N C 0.405 175.849 175.510 -0.109 0.000 1.122 212 N CA 0.421 53.430 53.050 -0.068 0.000 0.866 212 N CB -0.113 38.336 38.487 -0.064 0.000 0.970 212 N HN 0.227 nan 8.380 nan 0.000 0.462 213 E N 1.297 121.386 120.200 -0.186 0.000 2.130 213 E HA 0.147 4.534 4.350 0.061 0.000 0.284 213 E C 0.473 176.974 176.600 -0.165 0.000 1.018 213 E CA -0.201 56.025 56.400 -0.290 0.000 0.817 213 E CB 0.626 29.873 29.700 -0.755 0.000 1.078 213 E HN -0.185 nan 8.360 nan 0.000 0.396 214 K N 3.498 123.848 120.400 -0.082 0.000 2.379 214 K HA 0.148 4.505 4.320 0.061 0.000 0.194 214 K C 0.230 176.849 176.600 0.032 0.000 1.031 214 K CA 0.197 56.477 56.287 -0.012 0.000 1.037 214 K CB 0.167 32.661 32.500 -0.010 0.000 0.824 214 K HN 0.405 nan 8.250 nan 0.000 0.516 215 R N 1.478 121.993 120.500 0.024 0.000 2.637 215 R HA 0.066 4.443 4.340 0.061 0.000 0.269 215 R C 0.005 176.448 176.300 0.239 0.000 1.089 215 R CA -0.521 55.638 56.100 0.098 0.000 1.177 215 R CB 0.262 30.611 30.300 0.081 0.000 1.091 215 R HN -0.081 nan 8.270 nan 0.000 0.540 216 D N 1.633 122.190 120.400 0.261 0.000 2.383 216 D HA 0.030 4.707 4.640 0.061 0.000 0.252 216 D C -0.515 176.080 176.300 0.492 0.000 1.166 216 D CA 0.611 54.833 54.000 0.370 0.000 0.879 216 D CB 0.408 41.418 40.800 0.351 0.000 1.164 216 D HN 0.539 nan 8.370 nan 0.000 0.462 217 H N 1.359 120.458 119.070 0.049 0.000 2.932 217 H HA 0.486 5.079 4.556 0.062 0.000 0.307 217 H C -1.669 173.003 175.328 -1.093 0.000 1.391 217 H CA -1.118 54.666 56.048 -0.440 0.000 1.130 217 H CB 0.749 30.388 29.762 -0.205 0.000 1.836 217 H HN 0.433 nan 8.280 nan 0.000 0.522 218 M N 2.169 121.174 119.600 -0.991 0.000 2.277 218 M HA 0.439 4.956 4.480 0.061 0.000 0.282 218 M C -2.078 174.156 176.300 -0.109 0.000 1.074 218 M CA -0.745 54.159 55.300 -0.660 0.000 0.954 218 M CB 2.048 34.212 32.600 -0.725 0.000 1.672 218 M HN 0.381 nan 8.290 nan 0.000 0.471 219 V N 5.250 125.166 119.914 0.003 0.000 2.394 219 V HA 0.551 4.708 4.120 0.061 0.000 0.282 219 V C -0.855 175.272 176.094 0.055 0.000 1.031 219 V CA -0.681 61.640 62.300 0.035 0.000 0.881 219 V CB 1.471 33.319 31.823 0.043 0.000 0.982 219 V HN 0.757 nan 8.190 nan 0.000 0.451 220 L N 6.637 127.902 121.223 0.069 0.000 2.356 220 L HA 0.749 5.125 4.340 0.061 0.000 0.277 220 L C -1.101 175.769 176.870 -0.000 0.000 0.996 220 L CA -0.443 54.443 54.840 0.077 0.000 0.822 220 L CB 1.664 43.859 42.059 0.226 0.000 1.256 220 L HN 0.609 nan 8.230 nan 0.000 0.413 221 L N 4.375 125.582 121.223 -0.028 0.000 2.333 221 L HA 0.658 5.035 4.340 0.061 0.000 0.280 221 L C -0.950 175.845 176.870 -0.124 0.000 1.004 221 L CA 0.180 54.955 54.840 -0.109 0.000 0.820 221 L CB 1.576 43.600 42.059 -0.058 0.000 1.247 221 L HN 0.763 nan 8.230 nan 0.000 0.416 222 E N 3.895 123.939 120.200 -0.261 0.000 2.317 222 E HA 0.539 4.926 4.350 0.061 0.000 0.270 222 E C -1.791 174.570 176.600 -0.399 0.000 0.885 222 E CA -0.577 55.736 56.400 -0.147 0.000 0.760 222 E CB 2.186 31.875 29.700 -0.018 0.000 1.227 222 E HN 0.486 nan 8.360 nan 0.000 0.434 223 F N 1.159 121.096 119.950 -0.021 0.000 2.547 223 F HA 0.464 5.030 4.527 0.066 0.000 0.316 223 F C -0.643 175.050 175.800 -0.178 0.000 1.121 223 F CA -0.736 57.228 58.000 -0.061 0.000 0.911 223 F CB 1.824 40.810 39.000 -0.024 0.000 1.179 223 F HN 0.083 nan 8.300 nan 0.000 0.443 224 V N 2.253 122.125 119.914 -0.070 0.000 2.668 224 V HA 0.664 4.820 4.120 0.061 0.000 0.304 224 V C -0.685 175.282 176.094 -0.212 0.000 1.071 224 V CA -0.598 61.485 62.300 -0.362 0.000 0.894 224 V CB 2.186 33.582 31.823 -0.712 0.000 1.008 224 V HN 0.803 nan 8.190 nan 0.000 0.425 225 T N 3.050 117.475 114.554 -0.216 0.000 2.912 225 T HA 0.756 5.143 4.350 0.061 0.000 0.299 225 T C -0.123 174.404 174.700 -0.288 0.000 1.052 225 T CA -0.335 61.645 62.100 -0.200 0.000 0.996 225 T CB 1.984 70.784 68.868 -0.114 0.000 1.070 225 T HN 0.987 nan 8.240 nan 0.000 0.465 226 A N 1.661 124.210 122.820 -0.453 0.000 2.316 226 A HA 0.935 5.291 4.320 0.061 0.000 0.284 226 A C 0.142 177.434 177.584 -0.486 0.000 1.115 226 A CA -0.269 51.416 52.037 -0.586 0.000 0.812 226 A CB 0.248 18.487 19.000 -1.269 0.000 1.064 226 A HN 1.288 nan 8.150 nan 0.000 0.489 227 A N -0.239 122.212 122.820 -0.616 0.000 2.557 227 A HA 0.792 5.148 4.320 0.061 0.000 0.292 227 A C 0.511 177.681 177.584 -0.691 0.000 1.139 227 A CA -0.004 51.674 52.037 -0.598 0.000 0.665 227 A CB 0.143 18.806 19.000 -0.562 0.000 1.285 227 A HN 2.629 nan 8.150 nan 0.000 0.433 228 G N -1.350 107.254 108.800 -0.325 0.000 2.179 228 G HA2 -0.083 3.914 3.960 0.061 0.000 0.220 228 G HA3 -0.083 3.914 3.960 0.061 0.000 0.220 228 G C -0.144 174.777 174.900 0.036 0.000 0.990 228 G CA 0.172 45.232 45.100 -0.067 0.000 0.646 228 G HN 1.106 nan 8.290 nan 0.000 0.517 229 I N 2.947 123.505 120.570 -0.020 0.000 2.307 229 I HA 0.427 4.634 4.170 0.061 0.000 0.289 229 I C 1.215 177.361 176.117 0.047 0.000 1.021 229 I CA -0.148 61.147 61.300 -0.008 0.000 1.224 229 I CB 1.369 39.299 38.000 -0.117 0.000 1.376 229 I HN 0.271 nan 8.210 nan 0.000 0.470 230 T N 0.000 114.578 114.554 0.039 0.000 3.816 230 T HA 0.000 4.387 4.350 0.061 0.000 0.228 230 T CA 0.000 62.110 62.100 0.017 0.000 1.349 230 T CB 0.000 68.877 68.868 0.016 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658