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 3dq9_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 0.000 176.279 176.300 -0.034 0.000 2.045 -2 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 -2 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 -1 P HA -0.098 nan 4.420 nan 0.000 0.223 -1 P C 1.504 178.784 177.300 -0.034 0.000 1.144 -1 P CA 0.513 63.595 63.100 -0.029 0.000 0.783 -1 P CB 0.220 31.905 31.700 -0.025 0.000 0.771 0 M N -0.063 119.513 119.600 -0.040 0.000 2.064 0 M HA -0.097 4.390 4.480 0.011 0.000 0.260 0 M C 1.912 178.179 176.300 -0.055 0.000 1.073 0 M CA 1.797 57.068 55.300 -0.048 0.000 1.124 0 M CB -1.246 31.322 32.600 -0.055 0.000 1.326 0 M HN -0.290 nan 8.290 nan 0.000 0.410 1 V N -0.518 119.359 119.914 -0.062 0.000 2.332 1 V HA -0.269 3.858 4.120 0.011 0.000 0.248 1 V C 2.540 178.609 176.094 -0.042 0.000 1.055 1 V CA 2.047 64.307 62.300 -0.067 0.000 1.038 1 V CB -1.293 30.486 31.823 -0.074 0.000 0.651 1 V HN 0.681 nan 8.190 nan 0.000 0.450 2 S N -0.697 114.982 115.700 -0.035 0.000 2.374 2 S HA -0.319 4.157 4.470 0.011 0.000 0.227 2 S C 2.140 176.727 174.600 -0.022 0.000 1.037 2 S CA 2.390 60.575 58.200 -0.026 0.000 1.024 2 S CB -0.270 62.914 63.200 -0.026 0.000 0.861 2 S HN 0.662 nan 8.310 nan 0.000 0.456 3 K N -0.212 120.172 120.400 -0.028 0.000 2.031 3 K HA -0.021 4.306 4.320 0.011 0.000 0.205 3 K C 2.187 178.779 176.600 -0.013 0.000 1.049 3 K CA 1.338 57.606 56.287 -0.031 0.000 0.939 3 K CB -0.755 31.724 32.500 -0.035 0.000 0.717 3 K HN 0.409 nan 8.250 nan 0.000 0.438 4 G N 0.715 109.524 108.800 0.015 0.000 2.394 4 G HA2 -0.203 3.764 3.960 0.011 0.000 0.215 4 G HA3 -0.203 3.764 3.960 0.011 0.000 0.215 4 G C 1.205 176.210 174.900 0.174 0.000 1.165 4 G CA 0.458 45.619 45.100 0.102 0.000 0.784 4 G HN 0.382 nan 8.290 nan 0.000 0.535 5 E N 0.288 120.533 120.200 0.076 0.000 2.065 5 E HA -0.201 4.156 4.350 0.011 0.000 0.201 5 E C 2.366 179.024 176.600 0.096 0.000 1.016 5 E CA 1.337 57.786 56.400 0.081 0.000 0.818 5 E CB -0.136 29.577 29.700 0.022 0.000 0.749 5 E HN 0.527 nan 8.360 nan 0.000 0.453 6 E N 0.121 120.337 120.200 0.027 0.000 2.160 6 E HA -0.180 4.177 4.350 0.011 0.000 0.195 6 E C 2.083 178.639 176.600 -0.073 0.000 0.991 6 E CA 0.581 56.968 56.400 -0.020 0.000 0.810 6 E CB 0.013 29.685 29.700 -0.047 0.000 0.742 6 E HN 0.239 nan 8.360 nan 0.000 0.466 7 L N -0.812 120.341 121.223 -0.117 0.000 2.291 7 L HA -0.087 4.260 4.340 0.011 0.000 0.214 7 L C 1.221 177.797 176.870 -0.489 0.000 1.120 7 L CA 0.713 55.309 54.840 -0.407 0.000 0.799 7 L CB 0.065 41.757 42.059 -0.613 0.000 0.925 7 L HN 0.118 nan 8.230 nan 0.000 0.446 8 F N -1.616 118.351 119.950 0.029 0.000 2.661 8 F HA 0.041 4.573 4.527 0.010 0.000 0.306 8 F C 2.271 178.120 175.800 0.083 0.000 1.094 8 F CA 0.237 58.280 58.000 0.073 0.000 1.254 8 F CB -0.209 38.790 39.000 -0.001 0.000 1.040 8 F HN -0.000 nan 8.300 nan 0.000 0.562 9 T N -2.427 112.219 114.554 0.152 0.000 2.867 9 T HA 0.104 4.461 4.350 0.011 0.000 0.268 9 T C 1.383 176.163 174.700 0.132 0.000 1.057 9 T CA 1.052 63.222 62.100 0.117 0.000 1.136 9 T CB -0.422 68.482 68.868 0.060 0.000 0.874 9 T HN 0.210 nan 8.240 nan 0.000 0.466 10 G N 0.492 109.375 108.800 0.138 0.000 3.119 10 G HA2 0.557 4.524 3.960 0.011 0.000 0.206 10 G HA3 0.557 4.524 3.960 0.011 0.000 0.206 10 G C -1.046 173.967 174.900 0.188 0.000 1.313 10 G CA -0.708 44.480 45.100 0.146 0.000 1.010 10 G HN 0.244 nan 8.290 nan 0.000 0.578 11 V N 0.472 120.474 119.914 0.147 0.000 2.488 11 V HA 0.373 4.499 4.120 0.011 0.000 0.277 11 V C -0.149 176.025 176.094 0.135 0.000 1.046 11 V CA -0.338 62.044 62.300 0.137 0.000 0.986 11 V CB 1.005 32.873 31.823 0.075 0.000 0.989 11 V HN 0.338 nan 8.190 nan 0.000 0.475 12 V N 8.189 128.218 119.914 0.191 0.000 2.384 12 V HA 0.376 4.503 4.120 0.011 0.000 0.287 12 V C -2.075 174.083 176.094 0.107 0.000 1.020 12 V CA -1.901 60.528 62.300 0.214 0.000 0.850 12 V CB 1.922 33.999 31.823 0.424 0.000 0.987 12 V HN 0.734 nan 8.190 nan 0.000 0.436 13 P HA 0.287 nan 4.420 nan 0.000 0.269 13 P C -0.760 176.535 177.300 -0.008 0.000 1.209 13 P CA 0.192 63.292 63.100 0.000 0.000 0.776 13 P CB 1.052 32.756 31.700 0.007 0.000 0.876 14 I N 1.879 122.405 120.570 -0.073 0.000 2.608 14 I HA 0.409 4.585 4.170 0.011 0.000 0.295 14 I C -0.341 175.731 176.117 -0.076 0.000 1.049 14 I CA -1.092 60.166 61.300 -0.071 0.000 1.063 14 I CB 2.155 40.069 38.000 -0.143 0.000 1.248 14 I HN 0.155 nan 8.210 nan 0.000 0.424 15 L N 6.695 127.893 121.223 -0.042 0.000 2.385 15 L HA 0.710 5.057 4.340 0.011 0.000 0.273 15 L C -1.185 175.693 176.870 0.012 0.000 0.990 15 L CA -0.441 54.379 54.840 -0.033 0.000 0.821 15 L CB 1.927 43.976 42.059 -0.017 0.000 1.279 15 L HN 0.314 nan 8.230 nan 0.000 0.412 16 V N 3.965 123.899 119.914 0.034 0.000 2.588 16 V HA 0.677 4.803 4.120 0.011 0.000 0.304 16 V C -0.894 175.286 176.094 0.143 0.000 1.042 16 V CA -0.647 61.736 62.300 0.139 0.000 0.877 16 V CB 1.867 33.858 31.823 0.280 0.000 0.996 16 V HN 0.701 nan 8.190 nan 0.000 0.425 17 E N 4.296 124.594 120.200 0.163 0.000 2.263 17 E HA 0.583 4.939 4.350 0.011 0.000 0.268 17 E C -1.342 175.364 176.600 0.177 0.000 0.884 17 E CA -0.500 55.988 56.400 0.146 0.000 0.766 17 E CB 3.226 32.979 29.700 0.088 0.000 1.196 17 E HN 0.623 nan 8.360 nan 0.000 0.416 18 L N 2.182 123.525 121.223 0.200 0.000 2.410 18 L HA 0.493 4.840 4.340 0.011 0.000 0.270 18 L C -1.347 175.541 176.870 0.031 0.000 0.983 18 L CA -0.590 54.350 54.840 0.166 0.000 0.822 18 L CB 1.652 43.919 42.059 0.346 0.000 1.285 18 L HN 0.211 nan 8.230 nan 0.000 0.409 19 D N 3.765 124.122 120.400 -0.072 0.000 2.303 19 D HA 0.621 5.268 4.640 0.011 0.000 0.236 19 D C -0.304 175.768 176.300 -0.380 0.000 1.068 19 D CA 0.079 53.967 54.000 -0.188 0.000 0.830 19 D CB 2.131 42.861 40.800 -0.116 0.000 1.109 19 D HN 0.726 nan 8.370 nan 0.000 0.496 20 G N 1.011 109.349 108.800 -0.769 0.000 2.524 20 G HA2 0.477 4.444 3.960 0.011 0.000 0.310 20 G HA3 0.477 4.444 3.960 0.011 0.000 0.310 20 G C -1.330 173.013 174.900 -0.928 0.000 1.279 20 G CA -0.508 43.870 45.100 -1.203 0.000 0.974 20 G HN 0.281 nan 8.290 nan 0.000 0.484 21 D N 1.079 121.201 120.400 -0.464 0.000 2.479 21 D HA 0.356 5.003 4.640 0.011 0.000 0.246 21 D C -1.283 175.018 176.300 0.002 0.000 1.336 21 D CA -0.263 53.647 54.000 -0.151 0.000 0.967 21 D CB 1.924 42.661 40.800 -0.106 0.000 1.275 21 D HN 0.157 nan 8.370 nan 0.000 0.577 22 V N 4.577 124.582 119.914 0.151 0.000 2.376 22 V HA 0.304 4.430 4.120 0.011 0.000 0.287 22 V C 0.181 176.410 176.094 0.226 0.000 1.015 22 V CA -0.787 61.610 62.300 0.162 0.000 0.834 22 V CB 1.079 32.924 31.823 0.037 0.000 1.001 22 V HN 0.660 nan 8.190 nan 0.000 0.428 23 N N 4.133 122.972 118.700 0.231 0.000 2.727 23 N HA -0.206 4.540 4.740 0.011 0.000 0.249 23 N C 1.206 176.752 175.510 0.060 0.000 1.048 23 N CA 1.705 54.873 53.050 0.196 0.000 0.714 23 N CB -1.058 37.602 38.487 0.288 0.000 0.959 23 N HN 1.446 nan 8.380 nan 0.000 0.544 24 G N -1.494 107.321 108.800 0.024 0.000 2.189 24 G HA2 -0.357 3.609 3.960 0.011 0.000 0.267 24 G HA3 -0.357 3.609 3.960 0.011 0.000 0.267 24 G C -0.223 174.600 174.900 -0.129 0.000 0.975 24 G CA 0.556 45.615 45.100 -0.069 0.000 0.644 24 G HN 0.720 nan 8.290 nan 0.000 0.537 25 H N 1.485 120.586 119.070 0.052 0.000 2.846 25 H HA 0.274 4.837 4.556 0.012 0.000 0.278 25 H C 0.681 176.095 175.328 0.143 0.000 1.117 25 H CA 0.091 56.185 56.048 0.077 0.000 1.406 25 H CB 0.490 30.284 29.762 0.054 0.000 1.445 25 H HN 0.360 nan 8.280 nan 0.000 0.469 26 K N 3.551 124.049 120.400 0.163 0.000 2.185 26 K HA 0.369 4.696 4.320 0.011 0.000 0.271 26 K C -0.327 176.398 176.600 0.209 0.000 1.013 26 K CA -0.224 56.109 56.287 0.076 0.000 0.943 26 K CB 0.966 33.467 32.500 0.001 0.000 0.998 26 K HN 0.414 nan 8.250 nan 0.000 0.468 27 F N -2.782 117.154 119.950 -0.023 0.000 2.744 27 F HA 0.443 4.965 4.527 -0.009 0.000 0.311 27 F C -1.287 174.509 175.800 -0.007 0.000 1.144 27 F CA -1.030 56.956 58.000 -0.023 0.000 0.938 27 F CB 1.232 40.192 39.000 -0.066 0.000 1.292 27 F HN 0.236 nan 8.300 nan 0.000 0.444 28 S N 1.176 116.970 115.700 0.155 0.000 2.538 28 S HA 0.835 5.312 4.470 0.011 0.000 0.288 28 S C -1.324 173.422 174.600 0.243 0.000 1.108 28 S CA -0.783 57.481 58.200 0.107 0.000 0.971 28 S CB 2.061 65.302 63.200 0.067 0.000 1.041 28 S HN 0.646 nan 8.310 nan 0.000 0.483 29 V N 2.117 122.195 119.914 0.274 0.000 2.656 29 V HA 0.622 4.748 4.120 0.011 0.000 0.307 29 V C -0.321 175.925 176.094 0.253 0.000 1.051 29 V CA -0.633 61.872 62.300 0.342 0.000 0.893 29 V CB 2.114 34.241 31.823 0.508 0.000 0.999 29 V HN 0.861 nan 8.190 nan 0.000 0.426 30 S N 1.999 117.824 115.700 0.208 0.000 2.472 30 S HA 0.871 5.348 4.470 0.011 0.000 0.303 30 S C 0.187 174.832 174.600 0.076 0.000 1.099 30 S CA -0.441 57.835 58.200 0.125 0.000 1.077 30 S CB 1.844 65.088 63.200 0.072 0.000 1.031 30 S HN 1.152 nan 8.310 nan 0.000 0.487 31 G N 1.240 110.028 108.800 -0.020 0.000 2.574 31 G HA2 0.720 4.687 3.960 0.011 0.000 0.299 31 G HA3 0.720 4.687 3.960 0.011 0.000 0.299 31 G C -1.591 173.126 174.900 -0.305 0.000 1.298 31 G CA -0.648 44.242 45.100 -0.351 0.000 0.952 31 G HN 0.581 nan 8.290 nan 0.000 0.477 32 E N -1.020 118.946 120.200 -0.390 0.000 2.383 32 E HA 0.695 5.051 4.350 0.011 0.000 0.275 32 E C -0.089 176.325 176.600 -0.310 0.000 0.918 32 E CA -0.621 55.622 56.400 -0.262 0.000 0.764 32 E CB 2.771 32.362 29.700 -0.182 0.000 1.252 32 E HN 0.998 nan 8.360 nan 0.000 0.449 33 G N 1.039 109.699 108.800 -0.232 0.000 2.399 33 G HA2 0.307 4.273 3.960 0.011 0.000 0.256 33 G HA3 0.307 4.273 3.960 0.011 0.000 0.256 33 G C -1.688 173.096 174.900 -0.194 0.000 1.236 33 G CA -0.538 44.424 45.100 -0.229 0.000 0.914 33 G HN 0.583 nan 8.290 nan 0.000 0.482 34 E N -1.328 118.740 120.200 -0.221 0.000 2.412 34 E HA 0.626 4.983 4.350 0.011 0.000 0.279 34 E C -0.559 175.832 176.600 -0.349 0.000 0.984 34 E CA -0.873 55.394 56.400 -0.222 0.000 0.788 34 E CB 1.858 31.484 29.700 -0.124 0.000 1.277 34 E HN 1.299 nan 8.360 nan 0.000 0.455 35 G N 0.300 108.826 108.800 -0.458 0.000 2.524 35 G HA2 0.496 4.462 3.960 0.011 0.000 0.310 35 G HA3 0.496 4.462 3.960 0.011 0.000 0.310 35 G C -1.606 173.295 174.900 0.001 0.000 1.279 35 G CA -0.467 44.228 45.100 -0.675 0.000 0.974 35 G HN 0.442 nan 8.290 nan 0.000 0.484 36 D N 0.962 121.470 120.400 0.180 0.000 2.364 36 D HA 0.434 5.080 4.640 0.011 0.000 0.251 36 D C 1.095 177.616 176.300 0.368 0.000 1.282 36 D CA -0.027 54.168 54.000 0.325 0.000 0.927 36 D CB 1.179 42.147 40.800 0.280 0.000 1.267 36 D HN 0.389 nan 8.370 nan 0.000 0.531 37 A N 1.945 125.034 122.820 0.450 0.000 2.019 37 A HA -0.116 4.211 4.320 0.011 0.000 0.219 37 A C 1.997 179.647 177.584 0.111 0.000 1.164 37 A CA 1.632 53.846 52.037 0.295 0.000 0.644 37 A CB -0.393 18.726 19.000 0.199 0.000 0.805 37 A HN 0.524 nan 8.150 nan 0.000 0.449 38 T N -0.942 113.633 114.554 0.036 0.000 2.737 38 T HA -0.206 4.151 4.350 0.011 0.000 0.269 38 T C 1.144 175.547 174.700 -0.494 0.000 1.040 38 T CA 2.048 63.972 62.100 -0.293 0.000 1.142 38 T CB -0.444 68.122 68.868 -0.503 0.000 0.861 38 T HN 0.691 nan 8.240 nan 0.000 0.456 39 Y N -0.016 120.359 120.300 0.126 0.000 2.485 39 Y HA 0.443 4.998 4.550 0.008 0.000 0.260 39 Y C 1.777 177.780 175.900 0.172 0.000 1.173 39 Y CA -0.459 57.724 58.100 0.138 0.000 1.252 39 Y CB -0.148 38.404 38.460 0.154 0.000 1.123 39 Y HN 0.256 nan 8.280 nan 0.000 0.524 40 G N 1.284 110.197 108.800 0.189 0.000 2.203 40 G HA2 -0.373 3.594 3.960 0.011 0.000 0.263 40 G HA3 -0.373 3.594 3.960 0.011 0.000 0.263 40 G C 0.153 175.119 174.900 0.110 0.000 1.012 40 G CA 0.534 45.715 45.100 0.136 0.000 0.749 40 G HN 0.385 nan 8.290 nan 0.000 0.512 41 K N -0.337 120.125 120.400 0.103 0.000 2.213 41 K HA 0.738 5.065 4.320 0.011 0.000 0.270 41 K C -0.336 176.124 176.600 -0.233 0.000 1.002 41 K CA -0.887 55.300 56.287 -0.166 0.000 0.868 41 K CB 0.627 33.140 32.500 0.021 0.000 1.093 41 K HN 0.069 nan 8.250 nan 0.000 0.454 42 L N 2.810 123.810 121.223 -0.372 0.000 2.381 42 L HA 0.484 4.830 4.340 0.011 0.000 0.268 42 L C -0.745 175.946 176.870 -0.298 0.000 0.997 42 L CA -0.408 54.242 54.840 -0.317 0.000 0.818 42 L CB 2.500 44.417 42.059 -0.236 0.000 1.310 42 L HN 0.638 nan 8.230 nan 0.000 0.416 43 T N 3.843 118.242 114.554 -0.258 0.000 2.847 43 T HA 0.798 5.155 4.350 0.011 0.000 0.291 43 T C -0.715 173.846 174.700 -0.231 0.000 0.998 43 T CA -0.353 61.620 62.100 -0.211 0.000 0.967 43 T CB 0.774 69.536 68.868 -0.176 0.000 0.954 43 T HN 0.254 nan 8.240 nan 0.000 0.441 44 L N 2.466 123.545 121.223 -0.240 0.000 2.393 44 L HA 0.679 5.026 4.340 0.011 0.000 0.260 44 L C -0.480 176.096 176.870 -0.490 0.000 1.002 44 L CA -0.963 53.621 54.840 -0.426 0.000 0.818 44 L CB 2.599 44.340 42.059 -0.531 0.000 1.369 44 L HN 0.376 nan 8.230 nan 0.000 0.412 45 K N 1.753 121.763 120.400 -0.650 0.000 2.507 45 K HA 0.617 4.943 4.320 0.011 0.000 0.252 45 K C -1.841 174.348 176.600 -0.685 0.000 0.943 45 K CA -0.414 55.583 56.287 -0.484 0.000 0.808 45 K CB 1.212 33.554 32.500 -0.263 0.000 1.142 45 K HN 0.316 nan 8.250 nan 0.000 0.426 46 F N 4.436 124.237 119.950 -0.249 0.000 2.443 46 F HA 0.524 5.133 4.527 0.136 0.000 0.335 46 F C 0.028 175.745 175.800 -0.138 0.000 1.104 46 F CA -0.783 57.057 58.000 -0.267 0.000 1.013 46 F CB 1.334 40.070 39.000 -0.440 0.000 1.136 46 F HN 0.255 nan 8.300 nan 0.000 0.470 47 I N 2.360 123.070 120.570 0.232 0.000 2.466 47 I HA 0.237 4.414 4.170 0.011 0.000 0.289 47 I C -0.886 175.492 176.117 0.434 0.000 1.026 47 I CA -0.632 60.840 61.300 0.286 0.000 1.078 47 I CB 1.837 39.914 38.000 0.128 0.000 1.249 47 I HN 0.592 nan 8.210 nan 0.000 0.429 48 C N 5.257 124.890 119.300 0.555 0.000 2.540 48 C HA 0.193 4.660 4.460 0.011 0.000 0.377 48 C C 1.838 176.977 174.990 0.248 0.000 1.274 48 C CA 0.047 59.301 59.018 0.393 0.000 1.718 48 C CB -0.918 27.009 27.740 0.311 0.000 2.391 48 C HN 0.964 nan 8.230 nan 0.000 0.565 49 T N 0.627 115.300 114.554 0.199 0.000 3.100 49 T HA -0.044 4.313 4.350 0.011 0.000 0.253 49 T C 1.178 175.945 174.700 0.111 0.000 1.118 49 T CA 1.103 63.283 62.100 0.134 0.000 1.058 49 T CB -0.337 68.597 68.868 0.111 0.000 0.953 49 T HN 0.824 nan 8.240 nan 0.000 0.515 50 T N -2.038 112.593 114.554 0.129 0.000 3.105 50 T HA 0.615 4.972 4.350 0.011 0.000 0.253 50 T C 1.296 176.052 174.700 0.094 0.000 1.047 50 T CA 0.130 62.293 62.100 0.106 0.000 0.944 50 T CB 0.038 68.978 68.868 0.121 0.000 1.016 50 T HN 0.847 nan 8.240 nan 0.000 0.544 51 G N 1.483 110.342 108.800 0.098 0.000 2.456 51 G HA2 -0.084 3.883 3.960 0.011 0.000 0.204 51 G HA3 -0.084 3.883 3.960 0.011 0.000 0.204 51 G C -1.083 173.862 174.900 0.076 0.000 1.193 51 G CA -0.764 44.383 45.100 0.078 0.000 1.220 51 G HN 0.467 nan 8.290 nan 0.000 0.565 52 K N 0.532 120.952 120.400 0.034 0.000 2.322 52 K HA 0.456 4.782 4.320 0.011 0.000 0.283 52 K C -0.174 176.378 176.600 -0.080 0.000 1.042 52 K CA -0.563 55.718 56.287 -0.010 0.000 0.958 52 K CB 1.058 33.530 32.500 -0.045 0.000 0.984 52 K HN 0.460 nan 8.250 nan 0.000 0.473 53 L N 7.648 128.769 121.223 -0.170 0.000 2.410 53 L HA 0.151 4.497 4.340 0.011 0.000 0.273 53 L C -1.741 174.887 176.870 -0.403 0.000 1.144 53 L CA -1.058 53.500 54.840 -0.469 0.000 0.863 53 L CB 0.870 42.403 42.059 -0.878 0.000 1.140 53 L HN 0.553 nan 8.230 nan 0.000 0.463 54 P HA 0.027 nan 4.420 nan 0.000 0.253 54 P C -0.418 176.535 177.300 -0.577 0.000 1.260 54 P CA 0.355 63.235 63.100 -0.368 0.000 0.800 54 P CB 0.077 31.567 31.700 -0.350 0.000 1.162 55 V N -4.813 114.645 119.914 -0.761 0.000 3.074 55 V HA 0.732 4.859 4.120 0.011 0.000 0.314 55 V C -3.188 172.497 176.094 -0.682 0.000 1.117 55 V CA -3.366 58.444 62.300 -0.816 0.000 1.014 55 V CB 1.478 32.897 31.823 -0.673 0.000 1.057 55 V HN -0.341 nan 8.190 nan 0.000 0.438 56 P HA 0.218 nan 4.420 nan 0.000 0.271 56 P C -0.105 177.126 177.300 -0.113 0.000 1.216 56 P CA 0.189 63.162 63.100 -0.211 0.000 0.771 56 P CB 0.398 32.004 31.700 -0.157 0.000 0.864 57 W N 4.404 125.751 121.300 0.079 0.000 2.305 57 W HA -0.169 4.460 4.660 -0.052 0.000 0.308 57 W C -0.664 175.925 176.519 0.116 0.000 1.226 57 W CA 1.540 58.972 57.345 0.146 0.000 1.253 57 W CB -2.458 27.190 29.460 0.313 0.000 1.146 57 W HN 0.545 nan 8.180 nan 0.000 0.507 58 P HA -0.187 nan 4.420 nan 0.000 0.219 58 P C 1.590 179.029 177.300 0.232 0.000 1.146 58 P CA 2.721 66.011 63.100 0.317 0.000 0.808 58 P CB -0.536 31.307 31.700 0.239 0.000 0.779 59 T N -3.647 110.916 114.554 0.014 0.000 3.035 59 T HA -0.024 4.332 4.350 0.011 0.000 0.268 59 T C 1.454 176.336 174.700 0.303 0.000 1.109 59 T CA 0.814 62.983 62.100 0.115 0.000 1.119 59 T CB -0.981 67.894 68.868 0.012 0.000 0.900 59 T HN 0.083 nan 8.240 nan 0.000 0.503 60 L N 0.354 121.638 121.223 0.101 0.000 2.607 60 L HA 0.253 4.600 4.340 0.011 0.000 0.228 60 L C 2.418 179.127 176.870 -0.268 0.000 1.123 60 L CA -0.161 54.533 54.840 -0.243 0.000 0.890 60 L CB -0.105 41.580 42.059 -0.623 0.000 1.103 60 L HN 0.122 nan 8.230 nan 0.000 0.468 61 V N 0.546 120.507 119.914 0.079 0.000 2.255 61 V HA -0.312 3.815 4.120 0.011 0.000 0.247 61 V C 2.800 178.914 176.094 0.033 0.000 1.051 61 V CA 2.729 65.059 62.300 0.051 0.000 1.018 61 V CB -0.868 30.864 31.823 -0.150 0.000 0.641 61 V HN 0.678 nan 8.190 nan 0.000 0.445 62 T N -2.930 111.697 114.554 0.122 0.000 2.803 62 T HA -0.229 4.127 4.350 0.011 0.000 0.269 62 T C 1.727 176.498 174.700 0.119 0.000 1.052 62 T CA 2.127 64.303 62.100 0.128 0.000 1.136 62 T CB -0.697 68.351 68.868 0.300 0.000 0.864 62 T HN 0.468 nan 8.240 nan 0.000 0.467 63 T N 1.226 115.796 114.554 0.027 0.000 2.851 63 T HA 0.229 4.586 4.350 0.011 0.000 0.262 63 T C 0.508 175.224 174.700 0.027 0.000 1.043 63 T CA 0.362 62.443 62.100 -0.032 0.000 1.140 63 T CB -0.371 68.380 68.868 -0.195 0.000 0.872 63 T HN 0.296 nan 8.240 nan 0.000 0.446 69 M N -0.642 118.960 119.600 0.003 0.000 2.358 69 M HA -0.162 4.324 4.480 0.011 0.000 0.264 69 M C 2.373 178.409 176.300 -0.440 0.000 1.064 69 M CA 1.777 56.814 55.300 -0.438 0.000 1.093 69 M CB -0.440 31.352 32.600 -1.347 0.000 1.401 69 M HN 0.820 nan 8.290 nan 0.000 0.440 70 C N -0.719 118.482 119.300 -0.165 0.000 2.400 70 C HA -0.131 4.336 4.460 0.011 0.000 0.291 70 C C 1.945 176.498 174.990 -0.727 0.000 1.372 70 C CA 0.076 58.881 59.018 -0.355 0.000 1.800 70 C CB -2.075 25.436 27.740 -0.382 0.000 1.869 70 C HN 0.399 nan 8.230 nan 0.000 0.533 71 F N 1.891 121.745 119.950 -0.160 0.000 2.773 71 F HA 0.454 4.984 4.527 0.005 0.000 0.304 71 F C 1.783 177.537 175.800 -0.077 0.000 1.129 71 F CA 0.141 58.092 58.000 -0.081 0.000 1.378 71 F CB -0.651 38.356 39.000 0.011 0.000 1.095 71 F HN 0.222 nan 8.300 nan 0.000 0.565 72 A N 1.145 123.969 122.820 0.006 0.000 2.498 72 A HA 0.170 4.497 4.320 0.011 0.000 0.239 72 A C 0.730 178.341 177.584 0.046 0.000 1.068 72 A CA -0.401 51.619 52.037 -0.027 0.000 0.766 72 A CB 0.067 19.042 19.000 -0.041 0.000 1.003 72 A HN 0.381 nan 8.150 nan 0.000 0.497 73 R N 2.080 122.562 120.500 -0.030 0.000 2.248 73 R HA 0.271 4.618 4.340 0.011 0.000 0.337 73 R C -1.605 174.643 176.300 -0.086 0.000 1.085 73 R CA -0.055 56.037 56.100 -0.013 0.000 0.934 73 R CB -0.014 30.269 30.300 -0.028 0.000 1.034 73 R HN 0.667 nan 8.270 nan 0.000 0.465 74 Y N 6.289 126.537 120.300 -0.086 0.000 2.350 74 Y HA 0.267 4.822 4.550 0.008 0.000 0.340 74 Y C -1.641 174.181 175.900 -0.129 0.000 1.006 74 Y CA -2.215 55.818 58.100 -0.111 0.000 1.166 74 Y CB 1.057 39.452 38.460 -0.108 0.000 1.168 74 Y HN 0.605 nan 8.280 nan 0.000 0.502 75 P HA -0.125 nan 4.420 nan 0.000 0.267 75 P C 0.902 178.164 177.300 -0.064 0.000 1.201 75 P CA 0.156 63.210 63.100 -0.078 0.000 0.775 75 P CB 0.821 32.439 31.700 -0.136 0.000 0.854 76 D N 1.505 121.910 120.400 0.009 0.000 2.149 76 D HA -0.256 4.391 4.640 0.011 0.000 0.194 76 D C 1.352 177.662 176.300 0.018 0.000 1.001 76 D CA 1.439 55.449 54.000 0.017 0.000 0.849 76 D CB -0.122 40.703 40.800 0.041 0.000 0.939 76 D HN 0.615 nan 8.370 nan 0.000 0.449 77 H N -0.451 118.625 119.070 0.009 0.000 2.545 77 H HA -0.026 4.537 4.556 0.012 0.000 0.282 77 H C 1.466 176.812 175.328 0.030 0.000 1.020 77 H CA 0.529 56.585 56.048 0.013 0.000 1.243 77 H CB -0.359 29.413 29.762 0.017 0.000 1.377 77 H HN 0.277 nan 8.280 nan 0.000 0.581 78 M N 0.363 119.756 119.600 -0.345 0.000 2.313 78 M HA 0.116 4.603 4.480 0.011 0.000 0.273 78 M C 1.399 177.646 176.300 -0.088 0.000 1.049 78 M CA -0.177 55.019 55.300 -0.174 0.000 1.004 78 M CB 0.604 33.075 32.600 -0.214 0.000 1.461 78 M HN -0.021 nan 8.290 nan 0.000 0.514 79 K N 0.755 121.085 120.400 -0.116 0.000 2.218 79 K HA -0.191 4.135 4.320 0.011 0.000 0.205 79 K C 1.292 177.724 176.600 -0.279 0.000 1.046 79 K CA 1.316 57.504 56.287 -0.166 0.000 0.933 79 K CB -0.187 32.245 32.500 -0.113 0.000 0.728 79 K HN 0.532 nan 8.250 nan 0.000 0.454 80 Q N -0.299 119.284 119.800 -0.362 0.000 2.515 80 Q HA -0.066 4.281 4.340 0.011 0.000 0.212 80 Q C 0.763 176.412 176.000 -0.585 0.000 0.970 80 Q CA 0.573 56.109 55.803 -0.446 0.000 0.941 80 Q CB 0.173 28.658 28.738 -0.422 0.000 0.998 80 Q HN 0.394 nan 8.270 nan 0.000 0.518 81 H N -0.903 118.048 119.070 -0.199 0.000 2.520 81 H HA 0.118 4.681 4.556 0.010 0.000 0.284 81 H C -0.334 174.769 175.328 -0.376 0.000 1.037 81 H CA 0.028 55.936 56.048 -0.234 0.000 1.168 81 H CB 0.415 29.993 29.762 -0.307 0.000 1.497 81 H HN 0.077 nan 8.280 nan 0.000 0.547 82 D N 0.800 120.886 120.400 -0.523 0.000 2.500 82 D HA -0.042 4.605 4.640 0.011 0.000 0.219 82 D C 0.997 177.050 176.300 -0.411 0.000 1.137 82 D CA -0.562 52.930 54.000 -0.846 0.000 0.946 82 D CB -0.289 39.854 40.800 -1.094 0.000 1.022 82 D HN 0.065 nan 8.370 nan 0.000 0.518 83 F N 3.317 122.970 119.950 -0.494 0.000 2.134 83 F HA -0.148 4.383 4.527 0.006 0.000 0.299 83 F C 1.138 176.683 175.800 -0.425 0.000 1.097 83 F CA 1.422 59.128 58.000 -0.490 0.000 1.264 83 F CB -0.170 38.432 39.000 -0.662 0.000 1.001 83 F HN 0.218 nan 8.300 nan 0.000 0.479 84 F N 1.077 120.917 119.950 -0.183 0.000 2.146 84 F HA -0.096 4.447 4.527 0.026 0.000 0.298 84 F C 2.313 178.004 175.800 -0.181 0.000 1.096 84 F CA 1.589 59.464 58.000 -0.209 0.000 1.275 84 F CB -0.971 38.013 39.000 -0.028 0.000 1.008 84 F HN -0.133 nan 8.300 nan 0.000 0.480 85 K N 0.169 120.503 120.400 -0.110 0.000 2.155 85 K HA -0.095 4.231 4.320 0.011 0.000 0.203 85 K C 2.267 178.837 176.600 -0.051 0.000 1.052 85 K CA 1.395 57.614 56.287 -0.113 0.000 0.948 85 K CB -0.400 31.969 32.500 -0.218 0.000 0.728 85 K HN 0.315 nan 8.250 nan 0.000 0.448 86 S N 1.098 116.673 115.700 -0.207 0.000 2.402 86 S HA -0.068 4.409 4.470 0.011 0.000 0.229 86 S C 2.231 176.717 174.600 -0.189 0.000 1.021 86 S CA 0.842 58.923 58.200 -0.199 0.000 0.974 86 S CB -0.152 62.901 63.200 -0.244 0.000 0.800 86 S HN 0.263 nan 8.310 nan 0.000 0.484 87 A N 1.433 124.078 122.820 -0.292 0.000 2.121 87 A HA 0.267 4.594 4.320 0.011 0.000 0.218 87 A C 1.187 178.788 177.584 0.027 0.000 1.154 87 A CA 0.615 52.550 52.037 -0.170 0.000 0.679 87 A CB -0.484 18.400 19.000 -0.193 0.000 0.795 87 A HN 0.517 nan 8.150 nan 0.000 0.458 88 M N -0.402 119.261 119.600 0.105 0.000 2.255 88 M HA 0.217 4.704 4.480 0.011 0.000 0.336 88 M C -1.705 174.656 176.300 0.102 0.000 1.135 88 M CA -2.349 53.083 55.300 0.220 0.000 1.145 88 M CB 0.159 33.046 32.600 0.478 0.000 1.473 88 M HN -0.037 nan 8.290 nan 0.000 0.462 89 P HA 0.049 nan 4.420 nan 0.000 0.251 89 P C 0.411 177.826 177.300 0.193 0.000 1.223 89 P CA 0.768 63.987 63.100 0.198 0.000 0.796 89 P CB 0.258 31.957 31.700 -0.001 0.000 1.068 90 E N 0.497 120.760 120.200 0.104 0.000 2.160 90 E HA 0.118 4.475 4.350 0.011 0.000 0.195 90 E C 1.405 178.052 176.600 0.078 0.000 0.991 90 E CA 1.334 57.782 56.400 0.080 0.000 0.810 90 E CB -0.736 28.997 29.700 0.056 0.000 0.742 90 E HN 0.334 nan 8.360 nan 0.000 0.466 91 G N -0.660 108.192 108.800 0.087 0.000 2.582 91 G HA2 -0.095 3.871 3.960 0.011 0.000 0.222 91 G HA3 -0.095 3.871 3.960 0.011 0.000 0.222 91 G C -1.037 173.930 174.900 0.111 0.000 1.311 91 G CA -0.502 44.612 45.100 0.025 0.000 0.915 91 G HN 0.293 nan 8.290 nan 0.000 0.528 92 Y N -3.256 117.121 120.300 0.128 0.000 2.615 92 Y HA 0.768 5.318 4.550 0.001 0.000 0.341 92 Y C -0.164 175.846 175.900 0.184 0.000 1.089 92 Y CA -1.557 56.650 58.100 0.178 0.000 1.049 92 Y CB 1.076 39.707 38.460 0.285 0.000 1.296 92 Y HN 0.748 nan 8.280 nan 0.000 0.470 93 V N 2.388 122.555 119.914 0.421 0.000 2.439 93 V HA 0.369 4.495 4.120 0.011 0.000 0.282 93 V C -0.537 175.803 176.094 0.409 0.000 1.039 93 V CA -0.486 62.002 62.300 0.314 0.000 0.913 93 V CB 1.234 33.179 31.823 0.202 0.000 0.983 93 V HN 0.826 nan 8.190 nan 0.000 0.460 94 Q N 3.631 123.647 119.800 0.360 0.000 2.327 94 Q HA 0.478 4.824 4.340 0.011 0.000 0.270 94 Q C -0.882 175.246 176.000 0.212 0.000 1.022 94 Q CA -0.430 55.574 55.803 0.335 0.000 0.773 94 Q CB 1.484 30.470 28.738 0.413 0.000 1.251 94 Q HN 0.808 nan 8.270 nan 0.000 0.457 95 E N 3.011 123.312 120.200 0.169 0.000 2.212 95 E HA 0.556 4.913 4.350 0.011 0.000 0.268 95 E C -0.915 175.751 176.600 0.111 0.000 0.902 95 E CA -0.814 55.657 56.400 0.119 0.000 0.779 95 E CB 1.915 31.672 29.700 0.095 0.000 1.172 95 E HN 0.408 nan 8.360 nan 0.000 0.409 96 R N 0.852 121.398 120.500 0.076 0.000 2.808 96 R HA 0.539 4.886 4.340 0.011 0.000 0.272 96 R C -1.054 175.229 176.300 -0.028 0.000 0.995 96 R CA -0.838 55.291 56.100 0.047 0.000 0.917 96 R CB 2.438 32.766 30.300 0.047 0.000 1.217 96 R HN 0.423 nan 8.270 nan 0.000 0.471 97 T N 2.212 116.711 114.554 -0.091 0.000 2.812 97 T HA 0.545 4.902 4.350 0.011 0.000 0.282 97 T C -0.194 174.232 174.700 -0.458 0.000 0.990 97 T CA -0.487 61.418 62.100 -0.324 0.000 0.960 97 T CB 1.066 69.644 68.868 -0.483 0.000 0.948 97 T HN 0.313 nan 8.240 nan 0.000 0.438 98 I N 3.406 123.633 120.570 -0.572 0.000 2.418 98 I HA 0.429 4.606 4.170 0.011 0.000 0.287 98 I C -1.063 174.615 176.117 -0.731 0.000 1.008 98 I CA -0.823 60.053 61.300 -0.707 0.000 1.104 98 I CB 1.330 38.837 38.000 -0.822 0.000 1.264 98 I HN 0.545 nan 8.210 nan 0.000 0.438 99 F N 5.910 125.625 119.950 -0.391 0.000 2.361 99 F HA 0.421 4.959 4.527 0.018 0.000 0.364 99 F C -0.167 175.407 175.800 -0.377 0.000 1.120 99 F CA -0.528 57.309 58.000 -0.272 0.000 1.102 99 F CB 0.532 39.449 39.000 -0.138 0.000 1.183 99 F HN 0.213 nan 8.300 nan 0.000 0.476 100 F N 2.802 122.722 119.950 -0.050 0.000 2.413 100 F HA 0.244 4.759 4.527 -0.021 0.000 0.359 100 F C 0.677 176.464 175.800 -0.022 0.000 1.122 100 F CA -0.912 57.061 58.000 -0.044 0.000 1.160 100 F CB 0.693 39.666 39.000 -0.046 0.000 1.146 100 F HN 0.335 nan 8.300 nan 0.000 0.514 101 K N 3.868 124.337 120.400 0.116 0.000 2.491 101 K HA -0.077 4.250 4.320 0.011 0.000 0.279 101 K C 0.294 176.932 176.600 0.063 0.000 1.026 101 K CA 0.519 56.843 56.287 0.062 0.000 1.070 101 K CB 0.043 32.563 32.500 0.034 0.000 0.887 101 K HN 0.677 nan 8.250 nan 0.000 0.481 102 D N 1.716 122.130 120.400 0.025 0.000 3.012 102 D HA -0.214 4.432 4.640 0.011 0.000 0.222 102 D C -0.432 175.873 176.300 0.009 0.000 1.167 102 D CA 1.559 55.566 54.000 0.011 0.000 0.854 102 D CB -0.634 40.176 40.800 0.016 0.000 1.107 102 D HN 0.762 nan 8.370 nan 0.000 0.421 103 D N -2.092 118.306 120.400 -0.003 0.000 3.309 103 D HA 0.517 5.164 4.640 0.011 0.000 0.335 103 D C 0.585 176.713 176.300 -0.287 0.000 1.393 103 D CA 0.302 54.257 54.000 -0.074 0.000 0.963 103 D CB 0.376 41.193 40.800 0.028 0.000 1.431 103 D HN 0.003 nan 8.370 nan 0.000 0.583 104 G N -0.747 107.529 108.800 -0.874 0.000 2.553 104 G HA2 0.480 4.447 3.960 0.011 0.000 0.278 104 G HA3 0.480 4.447 3.960 0.011 0.000 0.278 104 G C -0.434 173.900 174.900 -0.944 0.000 1.349 104 G CA -0.224 43.922 45.100 -1.590 0.000 1.037 104 G HN 0.661 nan 8.290 nan 0.000 0.508 105 N N -2.661 115.644 118.700 -0.659 0.000 2.229 105 N HA 0.470 5.217 4.740 0.011 0.000 0.298 105 N C -1.721 173.944 175.510 0.259 0.000 1.114 105 N CA -0.849 52.114 53.050 -0.145 0.000 0.776 105 N CB 1.563 39.889 38.487 -0.268 0.000 1.501 105 N HN 0.323 nan 8.380 nan 0.000 0.474 106 Y N 0.190 120.609 120.300 0.198 0.000 2.334 106 Y HA 0.485 5.019 4.550 -0.027 0.000 0.328 106 Y C 0.090 175.947 175.900 -0.071 0.000 1.130 106 Y CA -0.968 57.213 58.100 0.134 0.000 1.163 106 Y CB 1.401 39.954 38.460 0.156 0.000 1.207 106 Y HN 0.406 nan 8.280 nan 0.000 0.471 107 K N 1.858 122.328 120.400 0.116 0.000 2.376 107 K HA 0.540 4.866 4.320 0.011 0.000 0.257 107 K C -0.735 175.874 176.600 0.014 0.000 0.939 107 K CA -0.716 55.574 56.287 0.005 0.000 0.809 107 K CB 1.892 34.383 32.500 -0.015 0.000 1.121 107 K HN 0.751 nan 8.250 nan 0.000 0.425 108 T N -0.087 114.475 114.554 0.013 0.000 2.893 108 T HA 0.515 4.872 4.350 0.011 0.000 0.291 108 T C -0.596 174.125 174.700 0.036 0.000 1.028 108 T CA -1.012 61.095 62.100 0.012 0.000 0.995 108 T CB 1.992 70.871 68.868 0.018 0.000 1.051 108 T HN 0.542 nan 8.240 nan 0.000 0.470 109 R N 1.219 121.741 120.500 0.036 0.000 2.532 109 R HA 0.720 5.067 4.340 0.011 0.000 0.297 109 R C -1.448 174.893 176.300 0.069 0.000 0.984 109 R CA -0.633 55.503 56.100 0.060 0.000 0.884 109 R CB 1.620 31.948 30.300 0.047 0.000 1.182 109 R HN 1.004 nan 8.270 nan 0.000 0.442 110 A N 3.536 126.417 122.820 0.103 0.000 2.454 110 A HA 0.545 4.872 4.320 0.011 0.000 0.302 110 A C -1.255 176.392 177.584 0.105 0.000 1.079 110 A CA -0.745 51.355 52.037 0.105 0.000 0.731 110 A CB 1.753 20.833 19.000 0.134 0.000 1.299 110 A HN 0.766 nan 8.150 nan 0.000 0.413 111 E N 0.578 120.817 120.200 0.066 0.000 2.176 111 E HA 0.515 4.872 4.350 0.011 0.000 0.267 111 E C -1.463 175.115 176.600 -0.037 0.000 0.893 111 E CA -0.679 55.737 56.400 0.028 0.000 0.761 111 E CB 2.283 32.001 29.700 0.030 0.000 1.133 111 E HN 0.337 nan 8.360 nan 0.000 0.409 112 V N 4.512 124.320 119.914 -0.176 0.000 2.378 112 V HA 0.448 4.574 4.120 0.011 0.000 0.288 112 V C -0.180 175.726 176.094 -0.314 0.000 1.016 112 V CA -0.540 61.583 62.300 -0.295 0.000 0.840 112 V CB 0.866 32.354 31.823 -0.557 0.000 0.994 112 V HN 0.682 nan 8.190 nan 0.000 0.431 113 K N 3.407 123.691 120.400 -0.195 0.000 2.615 113 K HA 0.558 4.885 4.320 0.011 0.000 0.291 113 K C -1.629 174.883 176.600 -0.147 0.000 1.017 113 K CA -0.914 55.306 56.287 -0.112 0.000 0.882 113 K CB 1.435 33.924 32.500 -0.019 0.000 1.522 113 K HN 0.204 nan 8.250 nan 0.000 0.412 114 F N 1.391 121.334 119.950 -0.011 0.000 2.429 114 F HA 0.226 4.766 4.527 0.020 0.000 0.348 114 F C 0.469 176.263 175.800 -0.010 0.000 1.109 114 F CA 0.120 58.110 58.000 -0.016 0.000 1.232 114 F CB 1.012 39.983 39.000 -0.049 0.000 1.157 114 F HN 0.312 nan 8.300 nan 0.000 0.564 115 E N 2.810 123.109 120.200 0.165 0.000 2.346 115 E HA 0.357 4.713 4.350 0.011 0.000 0.239 115 E C 0.684 177.357 176.600 0.121 0.000 0.943 115 E CA 0.019 56.483 56.400 0.107 0.000 0.751 115 E CB 1.063 30.797 29.700 0.056 0.000 1.241 115 E HN 0.827 nan 8.360 nan 0.000 0.423 116 G N 4.433 113.298 108.800 0.109 0.000 2.561 116 G HA2 -0.354 3.613 3.960 0.011 0.000 0.289 116 G HA3 -0.354 3.613 3.960 0.011 0.000 0.289 116 G C 0.543 175.516 174.900 0.121 0.000 1.169 116 G CA 0.377 45.521 45.100 0.073 0.000 0.980 116 G HN 0.489 nan 8.290 nan 0.000 0.550 117 D N 1.267 121.729 120.400 0.104 0.000 2.349 117 D HA 0.220 4.867 4.640 0.011 0.000 0.215 117 D C 1.099 177.551 176.300 0.252 0.000 1.016 117 D CA 1.221 55.295 54.000 0.123 0.000 0.870 117 D CB 0.067 40.900 40.800 0.055 0.000 0.917 117 D HN 0.344 nan 8.370 nan 0.000 0.524 118 T N 1.684 116.367 114.554 0.214 0.000 2.795 118 T HA 0.224 4.581 4.350 0.011 0.000 0.282 118 T C -0.010 174.696 174.700 0.009 0.000 0.980 118 T CA -0.621 61.548 62.100 0.114 0.000 1.012 118 T CB 1.835 70.733 68.868 0.049 0.000 0.936 118 T HN -0.095 nan 8.240 nan 0.000 0.457 119 L N 5.685 126.817 121.223 -0.151 0.000 2.278 119 L HA 0.461 4.807 4.340 0.011 0.000 0.287 119 L C -0.813 175.968 176.870 -0.148 0.000 1.072 119 L CA -0.129 54.458 54.840 -0.423 0.000 0.819 119 L CB 0.372 42.246 42.059 -0.308 0.000 1.176 119 L HN 0.395 nan 8.230 nan 0.000 0.435 120 V N 5.389 125.217 119.914 -0.144 0.000 2.513 120 V HA 0.385 4.511 4.120 0.011 0.000 0.299 120 V C -0.057 176.026 176.094 -0.019 0.000 1.035 120 V CA -0.833 61.440 62.300 -0.045 0.000 0.889 120 V CB 1.917 33.725 31.823 -0.024 0.000 0.988 120 V HN 0.792 nan 8.190 nan 0.000 0.440 121 N N 4.234 122.959 118.700 0.042 0.000 2.573 121 N HA 0.355 5.102 4.740 0.011 0.000 0.262 121 N C -0.649 174.923 175.510 0.103 0.000 1.029 121 N CA -0.533 52.564 53.050 0.078 0.000 0.882 121 N CB 0.919 39.495 38.487 0.148 0.000 1.204 121 N HN 0.593 nan 8.380 nan 0.000 0.519 122 R N 3.458 124.002 120.500 0.074 0.000 2.255 122 R HA 0.542 4.888 4.340 0.011 0.000 0.326 122 R C -0.391 175.956 176.300 0.079 0.000 0.986 122 R CA -0.508 55.637 56.100 0.075 0.000 0.847 122 R CB 1.118 31.447 30.300 0.049 0.000 1.111 122 R HN 0.492 nan 8.270 nan 0.000 0.452 123 I N 1.601 122.223 120.570 0.087 0.000 2.608 123 I HA 0.281 4.457 4.170 0.011 0.000 0.295 123 I C -0.332 175.797 176.117 0.020 0.000 1.049 123 I CA -0.779 60.562 61.300 0.069 0.000 1.063 123 I CB 2.545 40.604 38.000 0.099 0.000 1.248 123 I HN 0.416 nan 8.210 nan 0.000 0.424 124 E N 5.749 125.946 120.200 -0.006 0.000 2.176 124 E HA 0.608 4.964 4.350 0.011 0.000 0.267 124 E C -1.275 175.278 176.600 -0.079 0.000 0.893 124 E CA -0.698 55.671 56.400 -0.051 0.000 0.761 124 E CB 3.001 32.681 29.700 -0.034 0.000 1.133 124 E HN 0.383 nan 8.360 nan 0.000 0.409 125 L N 2.760 123.891 121.223 -0.153 0.000 2.356 125 L HA 0.518 4.864 4.340 0.011 0.000 0.277 125 L C -1.387 175.379 176.870 -0.173 0.000 0.996 125 L CA -0.828 53.903 54.840 -0.182 0.000 0.822 125 L CB 0.918 42.802 42.059 -0.291 0.000 1.256 125 L HN 0.249 nan 8.230 nan 0.000 0.413 126 K N 3.655 124.007 120.400 -0.080 0.000 2.345 126 K HA 0.692 5.019 4.320 0.011 0.000 0.255 126 K C -0.470 176.194 176.600 0.105 0.000 0.934 126 K CA -0.541 55.737 56.287 -0.016 0.000 0.801 126 K CB 2.039 34.541 32.500 0.004 0.000 1.137 126 K HN 0.769 nan 8.250 nan 0.000 0.424 127 G N 2.624 111.540 108.800 0.194 0.000 2.495 127 G HA2 0.773 4.740 3.960 0.011 0.000 0.318 127 G HA3 0.773 4.740 3.960 0.011 0.000 0.318 127 G C -0.457 174.700 174.900 0.428 0.000 1.257 127 G CA -0.675 44.731 45.100 0.510 0.000 0.962 127 G HN 0.577 nan 8.290 nan 0.000 0.483 128 I N -1.641 119.151 120.570 0.370 0.000 3.074 128 I HA 0.728 4.905 4.170 0.011 0.000 0.310 128 I C -0.317 175.801 176.117 0.002 0.000 1.153 128 I CA -0.970 60.444 61.300 0.190 0.000 0.993 128 I CB 2.502 40.553 38.000 0.086 0.000 1.237 128 I HN 0.580 nan 8.210 nan 0.000 0.443 129 D N 0.979 121.388 120.400 0.014 0.000 2.945 129 D HA -0.203 4.444 4.640 0.011 0.000 0.225 129 D C -0.756 175.426 176.300 -0.197 0.000 1.158 129 D CA 1.064 55.011 54.000 -0.088 0.000 0.805 129 D CB -0.961 39.759 40.800 -0.134 0.000 1.098 129 D HN 0.423 nan 8.370 nan 0.000 0.426 130 F N 0.759 120.724 119.950 0.024 0.000 2.410 130 F HA 0.293 4.825 4.527 0.008 0.000 0.334 130 F C 1.394 177.189 175.800 -0.008 0.000 1.134 130 F CA 0.009 58.003 58.000 -0.011 0.000 1.227 130 F CB 0.686 39.667 39.000 -0.031 0.000 1.194 130 F HN -0.314 nan 8.300 nan 0.000 0.571 131 K N 2.358 122.857 120.400 0.165 0.000 2.276 131 K HA 0.076 4.403 4.320 0.011 0.000 0.285 131 K C 0.830 177.484 176.600 0.090 0.000 1.062 131 K CA -0.441 55.900 56.287 0.090 0.000 0.918 131 K CB 1.004 33.534 32.500 0.050 0.000 1.055 131 K HN 0.520 nan 8.250 nan 0.000 0.477 132 E N 1.927 122.173 120.200 0.078 0.000 2.171 132 E HA -0.200 4.156 4.350 0.011 0.000 0.197 132 E C 0.498 177.109 176.600 0.017 0.000 0.997 132 E CA 1.533 57.966 56.400 0.055 0.000 0.810 132 E CB 0.119 29.862 29.700 0.072 0.000 0.738 132 E HN 0.640 nan 8.360 nan 0.000 0.467 133 D N -1.147 119.266 120.400 0.021 0.000 2.363 133 D HA 0.117 4.763 4.640 0.011 0.000 0.214 133 D C 1.005 177.309 176.300 0.006 0.000 1.093 133 D CA 0.090 54.097 54.000 0.011 0.000 0.837 133 D CB -0.314 40.495 40.800 0.016 0.000 0.948 133 D HN 0.001 nan 8.370 nan 0.000 0.507 134 G N 0.284 109.089 108.800 0.008 0.000 2.525 134 G HA2 -0.025 3.942 3.960 0.011 0.000 0.276 134 G HA3 -0.025 3.942 3.960 0.011 0.000 0.276 134 G C 0.932 175.817 174.900 -0.026 0.000 1.388 134 G CA -0.528 44.575 45.100 0.006 0.000 1.050 134 G HN -0.030 nan 8.290 nan 0.000 0.520 135 N N -0.890 117.795 118.700 -0.025 0.000 2.309 135 N HA -0.080 4.667 4.740 0.011 0.000 0.182 135 N C 2.081 177.501 175.510 -0.150 0.000 1.018 135 N CA 0.728 53.748 53.050 -0.051 0.000 0.876 135 N CB -0.073 38.405 38.487 -0.014 0.000 0.972 135 N HN 0.374 nan 8.380 nan 0.000 0.434 136 I N 0.608 121.047 120.570 -0.219 0.000 2.272 136 I HA -0.073 4.104 4.170 0.011 0.000 0.235 136 I C 2.170 177.986 176.117 -0.503 0.000 1.071 136 I CA 0.595 61.634 61.300 -0.434 0.000 1.374 136 I CB -0.401 37.223 38.000 -0.627 0.000 1.121 136 I HN -0.049 nan 8.210 nan 0.000 0.420 137 L N 0.299 121.300 121.223 -0.370 0.000 2.275 137 L HA -0.048 4.298 4.340 0.011 0.000 0.215 137 L C 2.094 178.835 176.870 -0.216 0.000 1.119 137 L CA 1.104 55.732 54.840 -0.353 0.000 0.790 137 L CB -0.756 41.176 42.059 -0.211 0.000 0.919 137 L HN 0.418 nan 8.230 nan 0.000 0.443 138 G N -2.819 105.898 108.800 -0.138 0.000 3.042 138 G HA2 -0.045 3.922 3.960 0.011 0.000 0.212 138 G HA3 -0.045 3.922 3.960 0.011 0.000 0.212 138 G C 0.281 175.212 174.900 0.052 0.000 1.166 138 G CA -0.315 44.775 45.100 -0.018 0.000 0.767 138 G HN 0.542 nan 8.290 nan 0.000 0.546 139 H N -0.023 118.973 119.070 -0.123 0.000 2.496 139 H HA -0.127 4.437 4.556 0.012 0.000 0.323 139 H C 0.499 175.795 175.328 -0.052 0.000 1.054 139 H CA 1.221 57.207 56.048 -0.102 0.000 1.095 139 H CB -0.933 28.771 29.762 -0.098 0.000 1.595 139 H HN 0.502 nan 8.280 nan 0.000 0.388 140 K N 0.847 121.258 120.400 0.018 0.000 2.399 140 K HA 0.280 4.606 4.320 0.011 0.000 0.204 140 K C 0.645 177.269 176.600 0.040 0.000 1.023 140 K CA -0.053 56.254 56.287 0.033 0.000 1.127 140 K CB 1.050 33.563 32.500 0.021 0.000 0.856 140 K HN 0.188 nan 8.250 nan 0.000 0.514 141 L N 2.140 123.383 121.223 0.032 0.000 2.292 141 L HA 0.207 4.553 4.340 0.011 0.000 0.284 141 L C 0.462 177.400 176.870 0.114 0.000 1.065 141 L CA -0.567 54.307 54.840 0.057 0.000 0.806 141 L CB 0.809 42.866 42.059 -0.002 0.000 1.175 141 L HN 0.114 nan 8.230 nan 0.000 0.431 142 E N 1.260 121.534 120.200 0.124 0.000 2.436 142 E HA -0.110 4.246 4.350 0.011 0.000 0.262 142 E C -0.934 175.804 176.600 0.230 0.000 1.063 142 E CA 0.134 56.629 56.400 0.158 0.000 0.944 142 E CB 0.609 30.384 29.700 0.125 0.000 0.950 142 E HN 0.353 nan 8.360 nan 0.000 0.444 143 Y N 4.497 124.863 120.300 0.110 0.000 2.736 143 Y HA 0.087 4.650 4.550 0.022 0.000 0.339 143 Y C -0.679 175.307 175.900 0.143 0.000 1.301 143 Y CA -0.297 57.883 58.100 0.134 0.000 1.676 143 Y CB -0.757 37.764 38.460 0.101 0.000 1.725 143 Y HN 0.482 nan 8.280 nan 0.000 0.466 144 N N 0.623 119.353 118.700 0.050 0.000 3.364 144 N HA 0.414 5.161 4.740 0.011 0.000 0.294 144 N C -2.304 173.314 175.510 0.181 0.000 1.562 144 N CA -1.034 52.056 53.050 0.066 0.000 0.862 144 N CB 1.382 39.926 38.487 0.094 0.000 1.691 144 N HN 0.110 nan 8.380 nan 0.000 0.572 145 Y N -0.856 119.475 120.300 0.051 0.000 2.424 145 Y HA 0.410 4.987 4.550 0.045 0.000 0.323 145 Y C -1.508 174.442 175.900 0.083 0.000 1.174 145 Y CA -0.754 57.409 58.100 0.105 0.000 1.060 145 Y CB 1.638 40.154 38.460 0.093 0.000 1.314 145 Y HN 0.550 nan 8.280 nan 0.000 0.439 146 N N 2.154 120.839 118.700 -0.025 0.000 2.508 146 N HA 0.345 5.092 4.740 0.011 0.000 0.285 146 N C -0.781 174.662 175.510 -0.111 0.000 1.144 146 N CA -0.371 52.612 53.050 -0.112 0.000 0.978 146 N CB 1.698 40.008 38.487 -0.296 0.000 1.180 146 N HN 0.481 nan 8.380 nan 0.000 0.484 147 S N 0.397 115.998 115.700 -0.166 0.000 2.580 147 S HA 0.259 4.736 4.470 0.011 0.000 0.274 147 S C -0.583 173.837 174.600 -0.300 0.000 1.329 147 S CA -0.138 58.015 58.200 -0.079 0.000 1.036 147 S CB 0.152 63.350 63.200 -0.003 0.000 0.919 147 S HN 0.490 nan 8.310 nan 0.000 0.515 148 H N 0.399 119.522 119.070 0.088 0.000 3.099 148 H HA 0.262 4.827 4.556 0.016 0.000 0.342 148 H C -0.758 174.568 175.328 -0.003 0.000 1.054 148 H CA -0.577 55.487 56.048 0.027 0.000 1.328 148 H CB 0.954 30.717 29.762 0.001 0.000 1.876 148 H HN 0.593 nan 8.280 nan 0.000 0.495 149 N N 1.612 120.327 118.700 0.026 0.000 2.518 149 N HA 0.299 5.046 4.740 0.011 0.000 0.266 149 N C -0.919 174.352 175.510 -0.398 0.000 1.196 149 N CA -0.238 52.691 53.050 -0.201 0.000 0.947 149 N CB 1.375 39.545 38.487 -0.529 0.000 1.098 149 N HN 0.049 nan 8.380 nan 0.000 0.450 150 V N 3.281 122.890 119.914 -0.507 0.000 2.407 150 V HA 0.219 4.345 4.120 0.011 0.000 0.291 150 V C -1.086 174.708 176.094 -0.501 0.000 1.018 150 V CA -0.656 61.334 62.300 -0.517 0.000 0.842 150 V CB 0.458 31.933 31.823 -0.580 0.000 0.996 150 V HN 0.544 nan 8.190 nan 0.000 0.426 151 Y N 5.151 125.477 120.300 0.043 0.000 2.383 151 Y HA 0.538 5.096 4.550 0.013 0.000 0.344 151 Y C 0.432 176.330 175.900 -0.002 0.000 0.986 151 Y CA -0.532 57.590 58.100 0.038 0.000 1.175 151 Y CB 0.772 39.251 38.460 0.031 0.000 1.152 151 Y HN 0.436 nan 8.280 nan 0.000 0.511 152 I N 6.090 126.640 120.570 -0.034 0.000 2.331 152 I HA 0.374 4.551 4.170 0.011 0.000 0.292 152 I C -0.046 176.048 176.117 -0.038 0.000 0.998 152 I CA -0.528 60.714 61.300 -0.097 0.000 1.267 152 I CB 0.731 38.540 38.000 -0.319 0.000 1.386 152 I HN 0.587 nan 8.210 nan 0.000 0.476 153 M N 4.648 124.248 119.600 -0.000 0.000 2.591 153 M HA 0.793 5.279 4.480 0.011 0.000 0.306 153 M C -0.643 175.637 176.300 -0.034 0.000 1.190 153 M CA -0.830 54.475 55.300 0.007 0.000 0.889 153 M CB 2.029 34.647 32.600 0.028 0.000 1.728 153 M HN 0.475 nan 8.290 nan 0.000 0.458 154 A N 1.023 123.832 122.820 -0.019 0.000 2.483 154 A HA 0.239 4.566 4.320 0.011 0.000 0.238 154 A C -0.454 177.101 177.584 -0.048 0.000 1.070 154 A CA 0.087 52.095 52.037 -0.050 0.000 0.770 154 A CB -0.037 18.958 19.000 -0.009 0.000 1.008 154 A HN 0.832 nan 8.150 nan 0.000 0.497 155 D N 1.415 121.769 120.400 -0.076 0.000 2.456 155 D HA 0.255 4.901 4.640 0.011 0.000 0.287 155 D C 0.887 177.167 176.300 -0.033 0.000 1.186 155 D CA -0.239 53.731 54.000 -0.050 0.000 0.916 155 D CB 0.329 41.089 40.800 -0.066 0.000 1.029 155 D HN 0.566 nan 8.370 nan 0.000 0.498 156 K N 0.557 120.949 120.400 -0.012 0.000 2.063 156 K HA -0.191 4.135 4.320 0.011 0.000 0.208 156 K C 1.553 178.159 176.600 0.009 0.000 1.048 156 K CA 1.246 57.534 56.287 0.002 0.000 0.928 156 K CB 0.190 32.697 32.500 0.010 0.000 0.713 156 K HN 0.281 nan 8.250 nan 0.000 0.442 157 Q N 0.848 120.652 119.800 0.008 0.000 2.364 157 Q HA -0.077 4.270 4.340 0.011 0.000 0.209 157 Q C 0.789 176.798 176.000 0.016 0.000 0.977 157 Q CA 1.119 56.929 55.803 0.013 0.000 0.885 157 Q CB 0.130 28.875 28.738 0.012 0.000 0.941 157 Q HN 0.226 nan 8.270 nan 0.000 0.464 158 K N -0.072 120.335 120.400 0.011 0.000 2.438 158 K HA 0.136 4.462 4.320 0.011 0.000 0.205 158 K C -0.160 176.457 176.600 0.028 0.000 1.033 158 K CA -0.159 56.140 56.287 0.019 0.000 1.089 158 K CB 0.471 32.980 32.500 0.014 0.000 0.857 158 K HN 0.027 nan 8.250 nan 0.000 0.522 159 N N 1.041 119.759 118.700 0.029 0.000 2.721 159 N HA -0.191 4.556 4.740 0.011 0.000 0.249 159 N C -0.425 175.129 175.510 0.074 0.000 1.072 159 N CA 1.125 54.210 53.050 0.058 0.000 0.710 159 N CB -0.870 37.663 38.487 0.077 0.000 0.993 159 N HN 0.533 nan 8.380 nan 0.000 0.547 160 G N -1.119 107.651 108.800 -0.050 0.000 2.896 160 G HA2 0.711 4.678 3.960 0.011 0.000 0.247 160 G HA3 0.711 4.678 3.960 0.011 0.000 0.247 160 G C -0.708 173.900 174.900 -0.485 0.000 1.187 160 G CA -0.279 44.649 45.100 -0.286 0.000 0.837 160 G HN 0.655 nan 8.290 nan 0.000 0.559 161 I N -2.545 117.656 120.570 -0.615 0.000 2.969 161 I HA 0.813 4.989 4.170 0.011 0.000 0.307 161 I C -1.341 174.650 176.117 -0.209 0.000 1.149 161 I CA -1.229 59.806 61.300 -0.442 0.000 1.008 161 I CB 2.618 40.239 38.000 -0.632 0.000 1.232 161 I HN 0.325 nan 8.210 nan 0.000 0.435 162 K N 2.978 123.319 120.400 -0.097 0.000 2.259 162 K HA 0.823 5.150 4.320 0.011 0.000 0.249 162 K C -1.462 175.162 176.600 0.040 0.000 0.942 162 K CA -0.926 55.359 56.287 -0.003 0.000 0.816 162 K CB 2.938 35.458 32.500 0.033 0.000 1.155 162 K HN 0.456 nan 8.250 nan 0.000 0.428 163 V N 1.437 121.412 119.914 0.102 0.000 2.709 163 V HA 0.400 4.527 4.120 0.011 0.000 0.308 163 V C -0.800 175.396 176.094 0.170 0.000 1.062 163 V CA -0.953 61.452 62.300 0.174 0.000 0.901 163 V CB 1.849 33.816 31.823 0.241 0.000 1.003 163 V HN 0.807 nan 8.190 nan 0.000 0.425 164 N N 3.231 122.043 118.700 0.187 0.000 2.225 164 N HA 0.809 5.555 4.740 0.011 0.000 0.298 164 N C -1.771 173.879 175.510 0.234 0.000 1.076 164 N CA -0.243 52.803 53.050 -0.007 0.000 0.792 164 N CB 3.009 41.460 38.487 -0.060 0.000 1.498 164 N HN 0.665 nan 8.380 nan 0.000 0.474 165 F N -0.588 119.270 119.950 -0.152 0.000 2.793 165 F HA 0.447 4.951 4.527 -0.038 0.000 0.316 165 F C -1.874 173.834 175.800 -0.154 0.000 1.147 165 F CA -1.109 56.831 58.000 -0.100 0.000 0.930 165 F CB 0.672 39.602 39.000 -0.116 0.000 1.277 165 F HN 0.117 nan 8.300 nan 0.000 0.443 166 K N 2.783 123.197 120.400 0.024 0.000 2.221 166 K HA 0.697 5.023 4.320 0.011 0.000 0.258 166 K C -1.288 175.205 176.600 -0.179 0.000 0.944 166 K CA -0.889 55.341 56.287 -0.094 0.000 0.823 166 K CB 2.269 34.740 32.500 -0.049 0.000 1.113 166 K HN 0.473 nan 8.250 nan 0.000 0.431 167 I N 3.059 123.442 120.570 -0.312 0.000 2.404 167 I HA 0.302 4.479 4.170 0.011 0.000 0.293 167 I C -0.082 175.779 176.117 -0.427 0.000 0.992 167 I CA -0.743 60.159 61.300 -0.664 0.000 1.149 167 I CB 1.543 39.164 38.000 -0.633 0.000 1.315 167 I HN 0.488 nan 8.210 nan 0.000 0.446 168 R N 5.335 125.699 120.500 -0.227 0.000 2.215 168 R HA 0.358 4.705 4.340 0.011 0.000 0.336 168 R C -0.602 175.572 176.300 -0.210 0.000 0.996 168 R CA -0.644 55.383 56.100 -0.122 0.000 0.847 168 R CB 0.854 31.168 30.300 0.024 0.000 1.127 168 R HN 0.439 nan 8.270 nan 0.000 0.465 169 H N 2.284 121.348 119.070 -0.010 0.000 2.604 169 H HA 0.140 4.681 4.556 -0.025 0.000 0.306 169 H C -0.089 175.245 175.328 0.011 0.000 1.075 169 H CA -0.586 55.447 56.048 -0.025 0.000 1.357 169 H CB 0.816 30.606 29.762 0.045 0.000 1.426 169 H HN 0.355 nan 8.280 nan 0.000 0.470 170 N N 3.386 122.153 118.700 0.111 0.000 2.454 170 N HA 0.054 4.801 4.740 0.011 0.000 0.260 170 N C 0.409 175.979 175.510 0.100 0.000 1.218 170 N CA 0.128 53.230 53.050 0.087 0.000 0.904 170 N CB 0.814 39.341 38.487 0.066 0.000 1.065 170 N HN 0.462 nan 8.380 nan 0.000 0.462 171 I N 1.245 121.864 120.570 0.081 0.000 2.577 171 I HA 0.048 4.224 4.170 0.011 0.000 0.300 171 I C 1.861 178.014 176.117 0.059 0.000 0.990 171 I CA -0.568 60.774 61.300 0.069 0.000 1.283 171 I CB 1.115 39.150 38.000 0.059 0.000 1.411 171 I HN 0.598 nan 8.210 nan 0.000 0.515 172 E N 2.488 122.721 120.200 0.056 0.000 2.153 172 E HA -0.262 4.095 4.350 0.011 0.000 0.194 172 E C 0.808 177.432 176.600 0.041 0.000 0.988 172 E CA 1.447 57.878 56.400 0.051 0.000 0.811 172 E CB -0.336 29.393 29.700 0.048 0.000 0.746 172 E HN 0.792 nan 8.360 nan 0.000 0.466 173 D N 0.228 120.649 120.400 0.036 0.000 2.378 173 D HA -0.002 4.644 4.640 0.011 0.000 0.227 173 D C 1.381 177.698 176.300 0.029 0.000 1.012 173 D CA 0.906 54.924 54.000 0.030 0.000 0.905 173 D CB 0.224 41.039 40.800 0.026 0.000 0.895 173 D HN 0.424 nan 8.370 nan 0.000 0.532 174 G N -1.057 107.763 108.800 0.034 0.000 2.213 174 G HA2 -0.287 3.680 3.960 0.011 0.000 0.236 174 G HA3 -0.287 3.680 3.960 0.011 0.000 0.236 174 G C 0.510 175.429 174.900 0.031 0.000 0.991 174 G CA 0.374 45.493 45.100 0.031 0.000 0.629 174 G HN 0.629 nan 8.290 nan 0.000 0.517 175 S N -0.873 114.847 115.700 0.033 0.000 2.598 175 S HA 0.758 5.235 4.470 0.011 0.000 0.267 175 S C 0.501 175.127 174.600 0.043 0.000 1.189 175 S CA 0.482 58.702 58.200 0.033 0.000 1.010 175 S CB 1.071 64.290 63.200 0.032 0.000 1.084 175 S HN 1.654 nan 8.310 nan 0.000 0.541 176 V N 0.865 120.806 119.914 0.045 0.000 2.789 176 V HA 0.685 4.812 4.120 0.011 0.000 0.311 176 V C -1.047 175.092 176.094 0.074 0.000 1.073 176 V CA -0.979 61.355 62.300 0.058 0.000 0.921 176 V CB 1.400 33.246 31.823 0.039 0.000 1.009 176 V HN 0.757 nan 8.190 nan 0.000 0.426 177 Q N 3.703 123.573 119.800 0.117 0.000 2.390 177 Q HA 0.546 4.892 4.340 0.011 0.000 0.249 177 Q C -0.746 175.347 176.000 0.155 0.000 0.996 177 Q CA -0.282 55.618 55.803 0.162 0.000 0.899 177 Q CB 0.884 29.761 28.738 0.231 0.000 1.216 177 Q HN 0.860 nan 8.270 nan 0.000 0.465 178 L N 2.788 124.062 121.223 0.085 0.000 2.499 178 L HA 0.341 4.688 4.340 0.011 0.000 0.273 178 L C 0.010 176.873 176.870 -0.012 0.000 1.195 178 L CA -0.203 54.645 54.840 0.014 0.000 0.882 178 L CB 0.342 42.400 42.059 -0.001 0.000 1.133 178 L HN 0.730 nan 8.230 nan 0.000 0.483 179 A N 3.118 125.855 122.820 -0.138 0.000 2.363 179 A HA 0.410 4.737 4.320 0.011 0.000 0.296 179 A C -0.861 176.580 177.584 -0.238 0.000 1.237 179 A CA -0.612 51.194 52.037 -0.384 0.000 0.773 179 A CB 0.615 19.343 19.000 -0.452 0.000 1.153 179 A HN 0.695 nan 8.150 nan 0.000 0.473 180 D N 1.493 121.761 120.400 -0.221 0.000 2.347 180 D HA 0.447 5.093 4.640 0.011 0.000 0.235 180 D C -0.592 175.607 176.300 -0.168 0.000 1.149 180 D CA 0.539 54.478 54.000 -0.102 0.000 0.850 180 D CB 0.331 41.187 40.800 0.092 0.000 1.061 180 D HN 0.590 nan 8.370 nan 0.000 0.487 181 H N 2.145 120.854 119.070 -0.602 0.000 2.488 181 H HA 0.340 4.875 4.556 -0.034 0.000 0.322 181 H C -0.808 174.085 175.328 -0.725 0.000 1.078 181 H CA -0.247 55.364 56.048 -0.728 0.000 1.260 181 H CB 0.397 29.260 29.762 -1.498 0.000 1.425 181 H HN 0.379 nan 8.280 nan 0.000 0.471 182 Y N 1.551 121.778 120.300 -0.121 0.000 2.364 182 Y HA 0.337 4.894 4.550 0.011 0.000 0.340 182 Y C 0.053 175.953 175.900 0.000 0.000 0.975 182 Y CA -0.676 57.416 58.100 -0.014 0.000 1.089 182 Y CB 1.715 40.219 38.460 0.073 0.000 1.192 182 Y HN 0.556 nan 8.280 nan 0.000 0.454 183 Q N 2.851 122.744 119.800 0.155 0.000 2.345 183 Q HA 0.534 4.881 4.340 0.011 0.000 0.275 183 Q C -1.895 174.184 176.000 0.132 0.000 1.063 183 Q CA -0.912 54.984 55.803 0.155 0.000 0.819 183 Q CB 2.435 31.298 28.738 0.208 0.000 1.356 183 Q HN 0.803 nan 8.270 nan 0.000 0.418 184 Q N 1.830 121.698 119.800 0.115 0.000 2.372 184 Q HA 0.519 4.866 4.340 0.011 0.000 0.273 184 Q C -1.742 174.305 176.000 0.078 0.000 1.078 184 Q CA -0.612 55.231 55.803 0.067 0.000 0.806 184 Q CB 2.033 30.810 28.738 0.066 0.000 1.332 184 Q HN 0.641 nan 8.270 nan 0.000 0.435 185 N N 0.451 119.150 118.700 -0.002 0.000 2.238 185 N HA 0.638 5.385 4.740 0.011 0.000 0.302 185 N C -1.709 173.808 175.510 0.011 0.000 1.072 185 N CA -0.547 52.533 53.050 0.051 0.000 0.792 185 N CB 2.258 40.730 38.487 -0.024 0.000 1.425 185 N HN 0.547 nan 8.380 nan 0.000 0.478 186 T N -1.873 112.817 114.554 0.227 0.000 2.933 186 T HA 0.625 4.981 4.350 0.011 0.000 0.305 186 T C -3.092 171.842 174.700 0.390 0.000 1.092 186 T CA -2.077 60.175 62.100 0.254 0.000 1.008 186 T CB 2.106 71.063 68.868 0.148 0.000 1.102 186 T HN 0.085 nan 8.240 nan 0.000 0.469 187 P HA 0.364 nan 4.420 nan 0.000 0.269 187 P C 0.541 177.957 177.300 0.194 0.000 1.215 187 P CA -0.525 62.737 63.100 0.271 0.000 0.780 187 P CB 0.775 32.570 31.700 0.158 0.000 0.898 188 I N 0.015 120.680 120.570 0.158 0.000 2.585 188 I HA 0.044 4.221 4.170 0.011 0.000 0.254 188 I C 1.602 177.769 176.117 0.083 0.000 1.129 188 I CA 0.739 62.107 61.300 0.113 0.000 1.455 188 I CB -0.587 37.469 38.000 0.093 0.000 1.111 188 I HN 0.416 nan 8.210 nan 0.000 0.433 189 G N -0.145 108.699 108.800 0.073 0.000 2.634 189 G HA2 -0.062 3.905 3.960 0.011 0.000 0.255 189 G HA3 -0.062 3.905 3.960 0.011 0.000 0.255 189 G C -0.065 174.865 174.900 0.050 0.000 1.205 189 G CA -0.037 45.094 45.100 0.052 0.000 0.884 189 G HN 0.133 nan 8.290 nan 0.000 0.549 190 D N -0.916 119.507 120.400 0.038 0.000 2.339 190 D HA 0.164 4.811 4.640 0.011 0.000 0.217 190 D C 1.622 177.938 176.300 0.028 0.000 1.050 190 D CA 0.444 54.465 54.000 0.035 0.000 0.856 190 D CB -0.116 40.701 40.800 0.028 0.000 0.922 190 D HN 0.477 nan 8.370 nan 0.000 0.518 191 G N 0.605 109.418 108.800 0.021 0.000 2.634 191 G HA2 0.354 4.320 3.960 0.011 0.000 0.255 191 G HA3 0.354 4.320 3.960 0.011 0.000 0.255 191 G C -2.077 172.829 174.900 0.010 0.000 1.205 191 G CA -0.863 44.244 45.100 0.011 0.000 0.884 191 G HN 0.079 nan 8.290 nan 0.000 0.549 192 P HA 0.337 nan 4.420 nan 0.000 0.272 192 P C -0.205 177.084 177.300 -0.019 0.000 1.223 192 P CA -0.263 62.837 63.100 -0.000 0.000 0.784 192 P CB 1.215 32.912 31.700 -0.005 0.000 0.923 193 V N -0.738 119.171 119.914 -0.008 0.000 3.040 193 V HA 0.510 4.637 4.120 0.011 0.000 0.312 193 V C -0.373 175.715 176.094 -0.009 0.000 1.115 193 V CA -1.293 60.980 62.300 -0.046 0.000 0.998 193 V CB 1.672 33.469 31.823 -0.043 0.000 1.042 193 V HN 0.267 nan 8.190 nan 0.000 0.433 194 L N 2.922 124.115 121.223 -0.051 0.000 2.319 194 L HA 0.474 4.820 4.340 0.011 0.000 0.280 194 L C -0.564 176.365 176.870 0.098 0.000 1.099 194 L CA -0.127 54.702 54.840 -0.019 0.000 0.828 194 L CB 0.824 42.819 42.059 -0.106 0.000 1.150 194 L HN 0.501 nan 8.230 nan 0.000 0.442 195 L N 6.117 127.394 121.223 0.091 0.000 2.305 195 L HA 0.505 4.852 4.340 0.011 0.000 0.284 195 L C -2.102 174.841 176.870 0.122 0.000 1.013 195 L CA -1.829 53.075 54.840 0.106 0.000 0.819 195 L CB 1.596 43.698 42.059 0.072 0.000 1.227 195 L HN 0.409 nan 8.230 nan 0.000 0.417 196 P HA 0.269 nan 4.420 nan 0.000 0.284 196 P C -1.032 176.344 177.300 0.127 0.000 1.258 196 P CA -0.646 62.600 63.100 0.244 0.000 0.824 196 P CB 1.095 32.967 31.700 0.288 0.000 1.038 197 D N 0.857 121.224 120.400 -0.055 0.000 2.378 197 D HA 0.047 4.693 4.640 0.011 0.000 0.238 197 D C 0.342 176.657 176.300 0.026 0.000 1.180 197 D CA 0.388 54.310 54.000 -0.130 0.000 0.895 197 D CB 0.028 40.605 40.800 -0.372 0.000 1.192 197 D HN 0.242 nan 8.370 nan 0.000 0.438 198 N N 2.083 120.817 118.700 0.056 0.000 2.412 198 N HA 0.029 4.775 4.740 0.011 0.000 0.258 198 N C 0.197 175.829 175.510 0.202 0.000 1.236 198 N CA 0.537 53.657 53.050 0.118 0.000 0.882 198 N CB 0.177 38.719 38.487 0.092 0.000 1.066 198 N HN 0.492 nan 8.380 nan 0.000 0.465 199 H N -0.618 118.504 119.070 0.087 0.000 2.905 199 H HA 0.400 4.963 4.556 0.013 0.000 0.280 199 H C -1.224 174.210 175.328 0.177 0.000 1.445 199 H CA -0.848 55.253 56.048 0.088 0.000 1.165 199 H CB 0.693 30.433 29.762 -0.036 0.000 1.857 199 H HN 0.510 nan 8.280 nan 0.000 0.567 200 Y N -0.423 119.837 120.300 -0.067 0.000 2.638 200 Y HA 0.724 5.278 4.550 0.006 0.000 0.339 200 Y C -1.622 174.160 175.900 -0.197 0.000 1.084 200 Y CA -1.463 56.465 58.100 -0.288 0.000 1.068 200 Y CB 1.654 39.821 38.460 -0.488 0.000 1.294 200 Y HN 0.495 nan 8.280 nan 0.000 0.480 201 L N 2.398 123.559 121.223 -0.104 0.000 2.341 201 L HA 0.524 4.870 4.340 0.011 0.000 0.278 201 L C -0.685 176.208 176.870 0.037 0.000 1.005 201 L CA -0.928 53.834 54.840 -0.130 0.000 0.818 201 L CB 2.127 44.156 42.059 -0.050 0.000 1.259 201 L HN 0.739 nan 8.230 nan 0.000 0.418 202 S N 2.127 117.807 115.700 -0.034 0.000 2.438 202 S HA 0.516 4.993 4.470 0.011 0.000 0.293 202 S C -0.900 173.675 174.600 -0.041 0.000 1.141 202 S CA -0.374 57.870 58.200 0.075 0.000 1.080 202 S CB 0.446 63.712 63.200 0.110 0.000 0.978 202 S HN 0.229 nan 8.310 nan 0.000 0.479 203 Y N 1.892 122.189 120.300 -0.004 0.000 2.360 203 Y HA 0.474 5.050 4.550 0.044 0.000 0.337 203 Y C 0.386 176.331 175.900 0.074 0.000 1.039 203 Y CA -0.619 57.493 58.100 0.020 0.000 1.109 203 Y CB 1.434 39.885 38.460 -0.014 0.000 1.201 203 Y HN 0.517 nan 8.280 nan 0.000 0.458 204 Q N 1.350 121.288 119.800 0.230 0.000 2.356 204 Q HA 0.674 5.021 4.340 0.011 0.000 0.270 204 Q C -1.364 174.773 176.000 0.230 0.000 1.058 204 Q CA -0.680 55.259 55.803 0.227 0.000 0.802 204 Q CB 2.249 31.122 28.738 0.226 0.000 1.303 204 Q HN 0.563 nan 8.270 nan 0.000 0.444 205 S N 0.966 116.787 115.700 0.203 0.000 2.571 205 S HA 0.845 5.322 4.470 0.011 0.000 0.284 205 S C -1.479 173.185 174.600 0.107 0.000 1.128 205 S CA -0.767 57.487 58.200 0.090 0.000 0.970 205 S CB 1.700 64.821 63.200 -0.132 0.000 1.039 205 S HN 0.618 nan 8.310 nan 0.000 0.485 206 A N 3.606 126.463 122.820 0.061 0.000 2.330 206 A HA 0.799 5.125 4.320 0.011 0.000 0.313 206 A C -0.894 176.689 177.584 -0.000 0.000 1.124 206 A CA -0.632 51.441 52.037 0.060 0.000 0.774 206 A CB 0.533 19.585 19.000 0.087 0.000 1.198 206 A HN 0.778 nan 8.150 nan 0.000 0.465 207 L N 2.451 123.643 121.223 -0.051 0.000 2.317 207 L HA 0.758 5.105 4.340 0.011 0.000 0.281 207 L C 0.511 177.370 176.870 -0.017 0.000 1.024 207 L CA -0.424 54.318 54.840 -0.163 0.000 0.810 207 L CB 1.852 43.554 42.059 -0.595 0.000 1.240 207 L HN 0.908 nan 8.230 nan 0.000 0.427 208 S N 1.475 117.239 115.700 0.106 0.000 2.776 208 S HA 0.699 5.176 4.470 0.011 0.000 0.292 208 S C -1.249 173.464 174.600 0.189 0.000 1.187 208 S CA -1.101 57.225 58.200 0.210 0.000 0.834 208 S CB 2.586 65.849 63.200 0.106 0.000 1.199 208 S HN 0.388 nan 8.310 nan 0.000 0.514 209 K N 0.962 121.426 120.400 0.106 0.000 2.375 209 K HA 0.473 4.800 4.320 0.011 0.000 0.249 209 K C -1.747 174.973 176.600 0.200 0.000 0.942 209 K CA -0.494 55.830 56.287 0.061 0.000 0.806 209 K CB 1.858 34.321 32.500 -0.062 0.000 1.227 209 K HN 0.807 nan 8.250 nan 0.000 0.430 210 D N 3.253 123.919 120.400 0.443 0.000 2.339 210 D HA 0.162 4.808 4.640 0.011 0.000 0.241 210 D C -1.579 174.753 176.300 0.054 0.000 1.183 210 D CA -2.076 51.990 54.000 0.110 0.000 0.859 210 D CB 1.258 42.003 40.800 -0.092 0.000 1.067 210 D HN 0.052 nan 8.370 nan 0.000 0.484 211 P HA -0.071 nan 4.420 nan 0.000 0.222 211 P C 0.288 177.578 177.300 -0.016 0.000 1.147 211 P CA 0.706 63.815 63.100 0.014 0.000 0.790 211 P CB 0.310 32.015 31.700 0.008 0.000 0.780 212 N N -0.352 118.319 118.700 -0.048 0.000 2.268 212 N HA 0.031 4.778 4.740 0.011 0.000 0.204 212 N C 0.136 175.582 175.510 -0.107 0.000 1.124 212 N CA 0.211 53.223 53.050 -0.064 0.000 0.838 212 N CB 0.195 38.646 38.487 -0.060 0.000 0.994 212 N HN 0.204 nan 8.380 nan 0.000 0.489 213 E N 1.084 121.183 120.200 -0.169 0.000 2.151 213 E HA 0.222 4.578 4.350 0.011 0.000 0.275 213 E C 0.513 177.025 176.600 -0.147 0.000 0.936 213 E CA -0.372 55.859 56.400 -0.282 0.000 0.777 213 E CB 0.827 30.053 29.700 -0.789 0.000 1.108 213 E HN -0.221 nan 8.360 nan 0.000 0.401 214 K N 3.243 123.592 120.400 -0.085 0.000 2.356 214 K HA 0.180 4.507 4.320 0.011 0.000 0.195 214 K C 0.299 176.916 176.600 0.028 0.000 1.037 214 K CA 0.205 56.485 56.287 -0.013 0.000 1.014 214 K CB 0.188 32.682 32.500 -0.010 0.000 0.815 214 K HN 0.384 nan 8.250 nan 0.000 0.507 215 R N 1.475 121.985 120.500 0.016 0.000 2.637 215 R HA 0.070 4.417 4.340 0.011 0.000 0.269 215 R C -0.048 176.388 176.300 0.227 0.000 1.089 215 R CA -0.477 55.678 56.100 0.093 0.000 1.177 215 R CB 0.290 30.636 30.300 0.076 0.000 1.091 215 R HN -0.081 nan 8.270 nan 0.000 0.540 216 D N 1.639 122.198 120.400 0.265 0.000 2.371 216 D HA 0.035 4.682 4.640 0.011 0.000 0.256 216 D C -0.597 176.028 176.300 0.542 0.000 1.193 216 D CA 0.581 54.814 54.000 0.389 0.000 0.881 216 D CB 0.338 41.351 40.800 0.354 0.000 1.143 216 D HN 0.525 nan 8.370 nan 0.000 0.473 217 H N 1.557 120.680 119.070 0.089 0.000 2.948 217 H HA 0.515 5.079 4.556 0.013 0.000 0.315 217 H C -1.711 172.981 175.328 -1.060 0.000 1.360 217 H CA -1.108 54.685 56.048 -0.424 0.000 1.125 217 H CB 0.833 30.479 29.762 -0.194 0.000 1.844 217 H HN 0.430 nan 8.280 nan 0.000 0.529 218 M N 2.128 121.123 119.600 -1.008 0.000 2.322 218 M HA 0.452 4.938 4.480 0.011 0.000 0.285 218 M C -2.159 174.049 176.300 -0.155 0.000 1.119 218 M CA -0.704 54.192 55.300 -0.674 0.000 0.953 218 M CB 2.161 34.321 32.600 -0.735 0.000 1.701 218 M HN 0.390 nan 8.290 nan 0.000 0.479 219 V N 4.984 124.880 119.914 -0.030 0.000 2.435 219 V HA 0.647 4.774 4.120 0.011 0.000 0.290 219 V C -1.063 175.047 176.094 0.028 0.000 1.030 219 V CA -0.707 61.596 62.300 0.005 0.000 0.881 219 V CB 1.677 33.514 31.823 0.023 0.000 0.983 219 V HN 0.758 nan 8.190 nan 0.000 0.445 220 L N 6.410 127.655 121.223 0.036 0.000 2.406 220 L HA 0.736 5.083 4.340 0.011 0.000 0.272 220 L C -1.276 175.582 176.870 -0.021 0.000 0.980 220 L CA -0.390 54.482 54.840 0.054 0.000 0.831 220 L CB 1.662 43.860 42.059 0.231 0.000 1.253 220 L HN 0.605 nan 8.230 nan 0.000 0.406 221 L N 4.466 125.661 121.223 -0.046 0.000 2.333 221 L HA 0.652 4.999 4.340 0.011 0.000 0.280 221 L C -0.975 175.810 176.870 -0.142 0.000 1.004 221 L CA 0.224 54.989 54.840 -0.125 0.000 0.820 221 L CB 1.502 43.515 42.059 -0.077 0.000 1.247 221 L HN 0.711 nan 8.230 nan 0.000 0.416 222 E N 4.627 124.655 120.200 -0.286 0.000 2.256 222 E HA 0.414 4.771 4.350 0.011 0.000 0.268 222 E C -1.717 174.590 176.600 -0.489 0.000 0.877 222 E CA -0.470 55.815 56.400 -0.192 0.000 0.757 222 E CB 2.096 31.767 29.700 -0.049 0.000 1.183 222 E HN 0.415 nan 8.360 nan 0.000 0.418 223 F N 1.241 121.170 119.950 -0.034 0.000 2.482 223 F HA 0.441 4.979 4.527 0.018 0.000 0.331 223 F C -0.221 175.454 175.800 -0.208 0.000 1.115 223 F CA -0.836 57.117 58.000 -0.079 0.000 0.955 223 F CB 1.724 40.702 39.000 -0.038 0.000 1.136 223 F HN 0.068 nan 8.300 nan 0.000 0.452 224 V N 2.111 121.955 119.914 -0.116 0.000 2.569 224 V HA 0.578 4.704 4.120 0.011 0.000 0.301 224 V C -0.703 175.242 176.094 -0.248 0.000 1.044 224 V CA -0.630 61.418 62.300 -0.421 0.000 0.874 224 V CB 2.063 33.439 31.823 -0.744 0.000 1.002 224 V HN 0.798 nan 8.190 nan 0.000 0.424 225 T N 3.713 118.109 114.554 -0.263 0.000 2.879 225 T HA 0.697 5.054 4.350 0.011 0.000 0.290 225 T C 0.105 174.587 174.700 -0.364 0.000 0.993 225 T CA -0.265 61.690 62.100 -0.242 0.000 0.975 225 T CB 1.749 70.531 68.868 -0.143 0.000 0.981 225 T HN 0.973 nan 8.240 nan 0.000 0.439 226 A N 2.522 125.025 122.820 -0.528 0.000 2.407 226 A HA 0.871 5.198 4.320 0.011 0.000 0.248 226 A C 0.373 177.646 177.584 -0.519 0.000 1.082 226 A CA -0.177 51.464 52.037 -0.660 0.000 0.785 226 A CB 0.085 18.302 19.000 -1.305 0.000 1.020 226 A HN 1.263 nan 8.150 nan 0.000 0.489 227 A N -0.397 122.045 122.820 -0.631 0.000 2.557 227 A HA 0.775 5.101 4.320 0.011 0.000 0.292 227 A C 0.566 177.789 177.584 -0.602 0.000 1.139 227 A CA 0.014 51.671 52.037 -0.632 0.000 0.665 227 A CB 0.082 18.602 19.000 -0.800 0.000 1.285 227 A HN 2.650 nan 8.150 nan 0.000 0.433 228 G N -1.347 107.325 108.800 -0.213 0.000 2.176 228 G HA2 -0.093 3.874 3.960 0.011 0.000 0.232 228 G HA3 -0.093 3.874 3.960 0.011 0.000 0.232 228 G C -0.116 174.866 174.900 0.138 0.000 0.986 228 G CA 0.257 45.439 45.100 0.137 0.000 0.643 228 G HN 1.231 nan 8.290 nan 0.000 0.522 229 I N 2.761 123.393 120.570 0.104 0.000 2.595 229 I HA 0.300 4.477 4.170 0.011 0.000 0.275 229 I C 1.034 177.305 176.117 0.256 0.000 1.092 229 I CA -0.180 61.200 61.300 0.133 0.000 1.145 229 I CB 1.127 39.167 38.000 0.068 0.000 1.276 229 I HN 0.264 nan 8.210 nan 0.000 0.497 230 T N 0.000 114.644 114.554 0.150 0.000 3.816 230 T HA 0.000 4.357 4.350 0.011 0.000 0.228 230 T CA 0.000 62.119 62.100 0.032 0.000 1.349 230 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658