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 1kk6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIREVIW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.353 176.300 0.089 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 G N 3.372 112.227 108.800 0.092 0.000 2.781 2 G HA2 -0.046 3.914 3.960 0.000 0.000 0.683 2 G HA3 -0.046 3.914 3.960 0.000 0.000 0.683 2 G C -3.046 171.963 174.900 0.181 0.000 1.390 2 G CA -0.660 44.519 45.100 0.132 0.000 0.850 2 G HN 0.576 nan 8.290 nan 0.000 0.557 3 P HA 0.397 nan 4.420 nan 0.000 0.277 3 P C -0.559 176.938 177.300 0.328 0.000 1.271 3 P CA -0.794 62.492 63.100 0.311 0.000 0.795 3 P CB 0.690 32.648 31.700 0.430 0.000 1.101 4 N N 1.161 120.030 118.700 0.283 0.000 2.426 4 N HA 0.131 4.871 4.740 0.000 0.000 0.257 4 N C -1.649 173.944 175.510 0.137 0.000 1.002 4 N CA -2.378 50.776 53.050 0.173 0.000 0.942 4 N CB 0.741 39.306 38.487 0.130 0.000 1.112 4 N HN 0.142 nan 8.380 nan 0.000 0.499 5 P HA -0.080 nan 4.420 nan 0.000 0.225 5 P C 0.967 178.056 177.300 -0.352 0.000 1.148 5 P CA 1.090 63.765 63.100 -0.708 0.000 0.779 5 P CB 0.290 31.366 31.700 -1.040 0.000 0.780 6 M N -1.511 118.020 119.600 -0.116 0.000 2.541 6 M HA 0.070 4.551 4.480 0.000 0.000 0.252 6 M C 1.010 177.343 176.300 0.055 0.000 1.125 6 M CA 0.506 55.782 55.300 -0.041 0.000 1.091 6 M CB -0.090 32.495 32.600 -0.026 0.000 1.420 6 M HN -0.162 nan 8.290 nan 0.000 0.486 7 K N 1.204 121.692 120.400 0.147 0.000 2.249 7 K HA 0.143 4.463 4.320 0.000 0.000 0.280 7 K C 0.762 177.481 176.600 0.199 0.000 1.033 7 K CA -0.193 56.200 56.287 0.176 0.000 0.946 7 K CB 1.285 33.900 32.500 0.190 0.000 1.005 7 K HN 0.090 nan 8.250 nan 0.000 0.469 8 M N 2.930 122.598 119.600 0.114 0.000 2.200 8 M HA -0.085 4.395 4.480 0.000 0.000 0.265 8 M C -0.418 175.696 176.300 -0.310 0.000 1.066 8 M CA 1.689 56.965 55.300 -0.040 0.000 1.127 8 M CB 0.352 32.961 32.600 0.014 0.000 1.379 8 M HN 0.510 nan 8.290 nan 0.000 0.420 9 Y N -0.038 120.267 120.300 0.007 0.000 2.863 9 Y HA 0.326 4.876 4.550 0.000 0.000 0.348 9 Y C -1.845 173.990 175.900 -0.109 0.000 1.028 9 Y CA -2.426 55.635 58.100 -0.065 0.000 1.213 9 Y CB 0.034 38.477 38.460 -0.028 0.000 1.120 9 Y HN 0.152 nan 8.280 nan 0.000 0.598 10 P HA -0.212 nan 4.420 nan 0.000 0.216 10 P C 0.191 177.446 177.300 -0.074 0.000 1.154 10 P CA 1.486 64.476 63.100 -0.185 0.000 0.865 10 P CB 0.584 31.868 31.700 -0.692 0.000 0.789 11 I N 0.742 121.256 120.570 -0.093 0.000 2.337 11 I HA 0.100 4.270 4.170 0.000 0.000 0.291 11 I C 1.061 177.176 176.117 -0.003 0.000 1.046 11 I CA -0.519 60.753 61.300 -0.046 0.000 1.324 11 I CB 0.187 38.143 38.000 -0.073 0.000 1.409 11 I HN -0.116 nan 8.210 nan 0.000 0.494 12 E N 4.977 125.177 120.200 0.002 0.000 2.481 12 E HA 0.038 4.388 4.350 0.000 0.000 0.263 12 E C 1.038 177.632 176.600 -0.011 0.000 0.992 12 E CA 0.737 57.139 56.400 0.002 0.000 0.938 12 E CB 0.400 30.103 29.700 0.004 0.000 0.933 12 E HN 0.922 nan 8.360 nan 0.000 0.453 13 G N 3.848 112.635 108.800 -0.022 0.000 2.356 13 G HA2 -0.286 3.674 3.960 0.000 0.000 0.296 13 G HA3 -0.286 3.674 3.960 0.000 0.000 0.296 13 G C -0.217 174.664 174.900 -0.032 0.000 1.022 13 G CA 0.702 45.782 45.100 -0.033 0.000 0.961 13 G HN 0.527 nan 8.290 nan 0.000 0.510 14 N N -0.991 117.691 118.700 -0.030 0.000 2.599 14 N HA 0.510 5.250 4.740 0.000 0.000 0.283 14 N C 0.447 175.975 175.510 0.030 0.000 1.160 14 N CA 0.341 53.387 53.050 -0.006 0.000 0.869 14 N CB 0.878 39.365 38.487 0.001 0.000 1.448 14 N HN 0.507 nan 8.380 nan 0.000 0.535 15 K N 1.065 121.456 120.400 -0.014 0.000 2.446 15 K HA 0.174 4.494 4.320 0.000 0.000 0.203 15 K C 1.226 177.973 176.600 0.246 0.000 1.027 15 K CA 0.366 56.646 56.287 -0.011 0.000 1.166 15 K CB 0.130 32.494 32.500 -0.227 0.000 0.869 15 K HN 0.470 nan 8.250 nan 0.000 0.504 16 S N -0.565 115.235 115.700 0.167 0.000 2.412 16 S HA 0.148 4.618 4.470 0.000 0.000 0.223 16 S C 0.615 175.273 174.600 0.096 0.000 1.048 16 S CA 0.430 58.699 58.200 0.115 0.000 0.954 16 S CB 0.229 63.453 63.200 0.040 0.000 0.840 16 S HN 0.309 nan 8.310 nan 0.000 0.503 17 V N 3.652 123.605 119.914 0.067 0.000 2.461 17 V HA 0.412 4.532 4.120 0.000 0.000 0.275 17 V C -0.541 175.515 176.094 -0.062 0.000 1.047 17 V CA -0.253 62.052 62.300 0.009 0.000 0.955 17 V CB 0.988 32.755 31.823 -0.094 0.000 0.988 17 V HN 0.494 nan 8.190 nan 0.000 0.471 18 Q N 3.975 123.736 119.800 -0.066 0.000 2.433 18 Q HA 0.607 4.947 4.340 0.000 0.000 0.279 18 Q C -1.299 174.668 176.000 -0.055 0.000 1.105 18 Q CA -0.729 54.931 55.803 -0.239 0.000 0.815 18 Q CB 2.526 31.097 28.738 -0.278 0.000 1.403 18 Q HN 0.587 nan 8.270 nan 0.000 0.435 19 F N 1.170 121.067 119.950 -0.088 0.000 2.411 19 F HA 0.294 4.821 4.527 -0.000 0.000 0.350 19 F C 1.145 176.898 175.800 -0.079 0.000 1.114 19 F CA -0.649 57.323 58.000 -0.047 0.000 1.135 19 F CB 0.924 39.875 39.000 -0.081 0.000 1.120 19 F HN 0.541 nan 8.300 nan 0.000 0.495 20 I N 2.991 123.641 120.570 0.135 0.000 2.546 20 I HA -0.214 3.956 4.170 0.000 0.000 0.255 20 I C 2.349 178.471 176.117 0.008 0.000 1.163 20 I CA 0.969 62.284 61.300 0.027 0.000 1.457 20 I CB -0.201 37.747 38.000 -0.086 0.000 1.092 20 I HN 0.638 nan 8.210 nan 0.000 0.434 21 K N 1.325 121.701 120.400 -0.041 0.000 2.002 21 K HA -0.147 4.173 4.320 0.000 0.000 0.209 21 K C -0.548 176.029 176.600 -0.039 0.000 1.048 21 K CA 1.521 57.766 56.287 -0.071 0.000 0.930 21 K CB -0.819 31.588 32.500 -0.155 0.000 0.714 21 K HN 0.123 nan 8.250 nan 0.000 0.438 22 P HA -0.179 nan 4.420 nan 0.000 0.216 22 P C 1.098 178.401 177.300 0.005 0.000 1.150 22 P CA 1.401 64.497 63.100 -0.007 0.000 0.843 22 P CB 0.012 31.722 31.700 0.018 0.000 0.787 23 I N -1.896 118.681 120.570 0.011 0.000 2.235 23 I HA -0.150 4.020 4.170 0.000 0.000 0.241 23 I C 2.367 178.496 176.117 0.020 0.000 1.085 23 I CA 1.131 62.443 61.300 0.020 0.000 1.378 23 I CB -0.636 37.382 38.000 0.029 0.000 1.076 23 I HN -0.145 nan 8.210 nan 0.000 0.415 24 L N 0.359 121.600 121.223 0.029 0.000 2.072 24 L HA -0.170 4.170 4.340 0.000 0.000 0.205 24 L C 2.545 179.421 176.870 0.010 0.000 1.079 24 L CA 1.183 56.038 54.840 0.026 0.000 0.752 24 L CB -0.665 41.424 42.059 0.051 0.000 0.906 24 L HN 0.313 nan 8.230 nan 0.000 0.436 25 E N 1.329 121.529 120.200 -0.001 0.000 2.197 25 E HA -0.330 4.020 4.350 0.000 0.000 0.205 25 E C 2.018 178.615 176.600 -0.004 0.000 1.029 25 E CA 2.027 58.421 56.400 -0.009 0.000 0.828 25 E CB -0.054 29.633 29.700 -0.021 0.000 0.737 25 E HN 0.438 nan 8.360 nan 0.000 0.464 26 K N 0.314 120.713 120.400 -0.001 0.000 2.519 26 K HA -0.090 4.230 4.320 0.000 0.000 0.196 26 K C 0.483 177.081 176.600 -0.003 0.000 1.041 26 K CA 0.437 56.724 56.287 -0.001 0.000 0.954 26 K CB -0.094 32.408 32.500 0.003 0.000 0.774 26 K HN 0.110 nan 8.250 nan 0.000 0.480 27 L N 1.152 122.375 121.223 -0.001 0.000 2.331 27 L HA 0.347 4.687 4.340 0.000 0.000 0.268 27 L C 0.205 177.071 176.870 -0.006 0.000 1.015 27 L CA -1.266 53.571 54.840 -0.005 0.000 0.807 27 L CB 1.152 43.214 42.059 0.005 0.000 1.293 27 L HN 0.030 nan 8.230 nan 0.000 0.451 28 E N 0.835 121.018 120.200 -0.029 0.000 2.313 28 E HA 0.099 4.449 4.350 0.000 0.000 0.276 28 E C -0.397 176.185 176.600 -0.030 0.000 1.031 28 E CA -0.061 56.313 56.400 -0.044 0.000 0.857 28 E CB 0.729 30.379 29.700 -0.082 0.000 1.040 28 E HN 0.555 nan 8.360 nan 0.000 0.408 29 N N -0.016 118.686 118.700 0.002 0.000 2.727 29 N HA -0.182 4.559 4.740 0.000 0.000 0.249 29 N C -1.261 174.331 175.510 0.137 0.000 1.048 29 N CA 0.131 53.215 53.050 0.058 0.000 0.714 29 N CB -0.576 37.941 38.487 0.049 0.000 0.959 29 N HN 0.070 nan 8.380 nan 0.000 0.544 30 V N 0.315 120.278 119.914 0.081 0.000 2.686 30 V HA 0.390 4.510 4.120 0.000 0.000 0.306 30 V C -0.394 175.713 176.094 0.022 0.000 1.065 30 V CA -0.621 61.718 62.300 0.066 0.000 0.894 30 V CB 2.235 34.103 31.823 0.074 0.000 1.004 30 V HN 0.119 nan 8.190 nan 0.000 0.424 31 E N 2.993 123.195 120.200 0.004 0.000 2.234 31 E HA 0.777 5.127 4.350 0.000 0.000 0.266 31 E C -1.424 175.158 176.600 -0.030 0.000 0.877 31 E CA -0.551 55.840 56.400 -0.015 0.000 0.758 31 E CB 2.847 32.536 29.700 -0.017 0.000 1.170 31 E HN 0.401 nan 8.360 nan 0.000 0.415 32 V N 1.580 121.467 119.914 -0.044 0.000 2.876 32 V HA 0.634 4.754 4.120 0.000 0.000 0.312 32 V C 0.389 176.422 176.094 -0.102 0.000 1.085 32 V CA -0.872 61.388 62.300 -0.066 0.000 0.945 32 V CB 2.260 34.052 31.823 -0.051 0.000 1.017 32 V HN 0.793 nan 8.190 nan 0.000 0.428 33 G N 1.210 109.930 108.800 -0.132 0.000 2.539 33 G HA2 0.392 4.352 3.960 0.000 0.000 0.258 33 G HA3 0.392 4.352 3.960 0.000 0.000 0.258 33 G C 0.685 175.432 174.900 -0.256 0.000 1.202 33 G CA -0.185 44.811 45.100 -0.173 0.000 0.851 33 G HN 0.765 nan 8.290 nan 0.000 0.556 34 E N 0.473 120.469 120.200 -0.340 0.000 2.110 34 E HA -0.159 4.191 4.350 0.000 0.000 0.193 34 E C 1.170 177.198 176.600 -0.954 0.000 0.988 34 E CA 1.463 57.508 56.400 -0.591 0.000 0.804 34 E CB -0.199 29.130 29.700 -0.619 0.000 0.745 34 E HN 0.724 nan 8.360 nan 0.000 0.458 35 Y N 1.253 121.146 120.300 -0.678 0.000 2.458 35 Y HA 0.203 4.753 4.550 0.000 0.000 0.256 35 Y C 0.786 176.562 175.900 -0.207 0.000 1.159 35 Y CA -0.257 57.423 58.100 -0.700 0.000 1.261 35 Y CB 0.612 38.483 38.460 -0.982 0.000 1.119 35 Y HN -0.213 nan 8.280 nan 0.000 0.524 36 S N 1.589 117.243 115.700 -0.077 0.000 2.546 36 S HA 0.081 4.551 4.470 0.000 0.000 0.290 36 S C -0.549 174.176 174.600 0.209 0.000 1.290 36 S CA -0.197 58.030 58.200 0.046 0.000 1.069 36 S CB -0.351 62.790 63.200 -0.097 0.000 0.846 36 S HN 0.410 nan 8.310 nan 0.000 0.495 37 Y N 1.019 121.389 120.300 0.118 0.000 2.630 37 Y HA 0.777 5.327 4.550 -0.000 0.000 0.337 37 Y C -1.143 174.765 175.900 0.013 0.000 1.051 37 Y CA -1.749 56.418 58.100 0.112 0.000 1.121 37 Y CB 0.927 39.458 38.460 0.117 0.000 1.299 37 Y HN 0.537 nan 8.280 nan 0.000 0.498 38 Y N 1.499 121.701 120.300 -0.163 0.000 2.406 38 Y HA 0.405 4.955 4.550 0.000 0.000 0.340 38 Y C -1.466 174.451 175.900 0.029 0.000 0.975 38 Y CA -1.613 56.328 58.100 -0.266 0.000 1.056 38 Y CB 1.704 39.980 38.460 -0.306 0.000 1.210 38 Y HN 0.820 nan 8.280 nan 0.000 0.448 39 D N 4.194 124.269 120.400 -0.542 0.000 2.479 39 D HA 0.141 4.781 4.640 0.000 0.000 0.218 39 D C -0.346 175.509 176.300 -0.740 0.000 1.131 39 D CA 0.331 54.119 54.000 -0.353 0.000 0.916 39 D CB 0.713 41.454 40.800 -0.098 0.000 1.022 39 D HN 0.521 nan 8.370 nan 0.000 0.515 40 S N 3.031 118.414 115.700 -0.528 0.000 2.573 40 S HA -0.094 4.376 4.470 0.000 0.000 0.297 40 S C 1.304 175.818 174.600 -0.144 0.000 1.280 40 S CA 0.145 58.179 58.200 -0.276 0.000 1.061 40 S CB 0.688 63.936 63.200 0.080 0.000 0.812 40 S HN 0.569 nan 8.310 nan 0.000 0.500 41 K N 3.177 123.563 120.400 -0.023 0.000 2.099 41 K HA 0.164 4.484 4.320 0.000 0.000 0.203 41 K C 0.970 177.596 176.600 0.044 0.000 1.047 41 K CA 0.775 57.073 56.287 0.019 0.000 0.963 41 K CB 0.033 32.578 32.500 0.075 0.000 0.759 41 K HN 0.561 nan 8.250 nan 0.000 0.451 42 N N -1.374 117.372 118.700 0.076 0.000 2.170 42 N HA 0.136 4.876 4.740 0.000 0.000 0.222 42 N C -0.030 175.525 175.510 0.075 0.000 1.218 42 N CA 0.786 53.875 53.050 0.065 0.000 0.889 42 N CB 1.903 40.426 38.487 0.060 0.000 1.083 42 N HN 0.442 nan 8.380 nan 0.000 0.520 43 G N 1.284 110.147 108.800 0.104 0.000 2.231 43 G HA2 -0.235 3.725 3.960 0.000 0.000 0.206 43 G HA3 -0.235 3.725 3.960 0.000 0.000 0.206 43 G C 0.057 175.055 174.900 0.164 0.000 0.996 43 G CA 0.022 45.195 45.100 0.122 0.000 0.645 43 G HN 0.395 nan 8.290 nan 0.000 0.498 44 E N 2.002 122.305 120.200 0.172 0.000 2.422 44 E HA 0.375 4.725 4.350 0.000 0.000 0.260 44 E C 0.263 177.004 176.600 0.235 0.000 1.108 44 E CA 0.788 57.289 56.400 0.168 0.000 0.943 44 E CB 0.149 29.930 29.700 0.137 0.000 0.961 44 E HN 0.635 nan 8.360 nan 0.000 0.443 45 T N -0.059 114.585 114.554 0.151 0.000 2.875 45 T HA 0.240 4.590 4.350 0.000 0.000 0.284 45 T C 0.662 175.377 174.700 0.026 0.000 0.995 45 T CA -0.809 61.373 62.100 0.138 0.000 1.060 45 T CB 0.518 69.441 68.868 0.092 0.000 0.967 45 T HN 0.416 nan 8.240 nan 0.000 0.476 46 F N 2.308 122.120 119.950 -0.230 0.000 2.323 46 F HA -0.169 4.358 4.527 0.000 0.000 0.301 46 F C 2.030 177.651 175.800 -0.298 0.000 1.060 46 F CA 1.645 59.336 58.000 -0.515 0.000 1.398 46 F CB -0.347 38.325 39.000 -0.548 0.000 1.075 46 F HN 0.790 nan 8.300 nan 0.000 0.540 47 D N -0.615 119.666 120.400 -0.199 0.000 2.264 47 D HA -0.178 4.462 4.640 0.000 0.000 0.208 47 D C 1.426 177.560 176.300 -0.277 0.000 0.966 47 D CA 0.758 54.623 54.000 -0.225 0.000 0.864 47 D CB -0.442 40.302 40.800 -0.093 0.000 0.933 47 D HN 0.274 nan 8.370 nan 0.000 0.499 48 K N 0.095 120.346 120.400 -0.249 0.000 2.432 48 K HA 0.016 4.336 4.320 0.000 0.000 0.196 48 K C 1.641 178.059 176.600 -0.303 0.000 1.038 48 K CA 0.339 56.498 56.287 -0.214 0.000 0.986 48 K CB 0.152 32.582 32.500 -0.117 0.000 0.782 48 K HN 0.260 nan 8.250 nan 0.000 0.485 49 Q N 0.206 119.703 119.800 -0.504 0.000 2.360 49 Q HA 0.196 4.536 4.340 0.000 0.000 0.202 49 Q C 0.319 175.981 176.000 -0.564 0.000 0.915 49 Q CA 0.166 55.636 55.803 -0.554 0.000 0.943 49 Q CB 0.338 28.605 28.738 -0.785 0.000 1.064 49 Q HN 0.276 nan 8.270 nan 0.000 0.511 50 I N 1.999 122.254 120.570 -0.525 0.000 2.328 50 I HA 0.208 4.378 4.170 0.000 0.000 0.287 50 I C -0.408 175.509 176.117 -0.334 0.000 1.012 50 I CA -0.297 60.757 61.300 -0.409 0.000 1.195 50 I CB 0.818 38.600 38.000 -0.363 0.000 1.350 50 I HN -0.160 nan 8.210 nan 0.000 0.464 51 L N 6.355 127.374 121.223 -0.340 0.000 2.344 51 L HA 0.451 4.791 4.340 0.000 0.000 0.272 51 L C -0.303 176.323 176.870 -0.407 0.000 1.035 51 L CA -0.999 53.537 54.840 -0.507 0.000 0.807 51 L CB 0.443 42.101 42.059 -0.669 0.000 1.237 51 L HN 0.559 nan 8.230 nan 0.000 0.442 52 Y N -0.185 119.942 120.300 -0.288 0.000 3.305 52 Y HA -0.295 4.255 4.550 -0.000 0.000 0.212 52 Y C 0.438 175.909 175.900 -0.715 0.000 1.248 52 Y CA 0.303 58.066 58.100 -0.562 0.000 1.359 52 Y CB -2.111 36.183 38.460 -0.275 0.000 1.407 52 Y HN 0.584 nan 8.280 nan 0.000 0.572 53 H N 0.649 119.338 119.070 -0.636 0.000 2.641 53 H HA 0.385 4.941 4.556 0.000 0.000 0.295 53 H C -0.746 174.363 175.328 -0.364 0.000 1.070 53 H CA -0.676 55.125 56.048 -0.411 0.000 1.257 53 H CB 0.323 29.950 29.762 -0.225 0.000 1.393 53 H HN 0.308 nan 8.280 nan 0.000 0.464 54 Y N 5.760 126.045 120.300 -0.024 0.000 2.328 54 Y HA 0.188 4.738 4.550 0.000 0.000 0.336 54 Y C -1.687 174.119 175.900 -0.156 0.000 0.960 54 Y CA -2.515 55.527 58.100 -0.096 0.000 1.134 54 Y CB 1.504 39.954 38.460 -0.017 0.000 1.166 54 Y HN 0.639 nan 8.280 nan 0.000 0.464 55 P HA -0.297 nan 4.420 nan 0.000 0.218 55 P C 1.946 179.240 177.300 -0.009 0.000 1.154 55 P CA 1.519 64.576 63.100 -0.073 0.000 0.872 55 P CB 0.222 31.887 31.700 -0.059 0.000 0.790 56 I N -1.302 119.281 120.570 0.022 0.000 2.335 56 I HA -0.183 3.987 4.170 0.000 0.000 0.251 56 I C 2.071 178.210 176.117 0.037 0.000 1.129 56 I CA 1.276 62.587 61.300 0.018 0.000 1.402 56 I CB -1.543 36.456 38.000 -0.002 0.000 1.069 56 I HN -0.046 nan 8.210 nan 0.000 0.424 57 L N 0.084 121.353 121.223 0.076 0.000 2.291 57 L HA 0.007 4.347 4.340 0.000 0.000 0.214 57 L C 1.560 178.466 176.870 0.060 0.000 1.120 57 L CA 1.196 56.084 54.840 0.079 0.000 0.799 57 L CB -0.595 41.540 42.059 0.126 0.000 0.925 57 L HN 0.533 nan 8.230 nan 0.000 0.446 58 N N 1.354 120.083 118.700 0.048 0.000 2.754 58 N HA -0.143 4.597 4.740 0.000 0.000 0.248 58 N C -0.856 174.694 175.510 0.066 0.000 1.093 58 N CA 0.875 53.950 53.050 0.040 0.000 0.699 58 N CB -0.578 37.925 38.487 0.026 0.000 1.016 58 N HN 0.499 nan 8.380 nan 0.000 0.552 59 D N 0.196 120.665 120.400 0.116 0.000 2.163 59 D HA 0.367 5.007 4.640 0.000 0.000 0.248 59 D C 0.184 176.612 176.300 0.212 0.000 1.035 59 D CA -0.151 53.922 54.000 0.122 0.000 0.872 59 D CB 1.132 41.991 40.800 0.099 0.000 1.183 59 D HN 0.095 nan 8.370 nan 0.000 0.445 60 K N 0.978 121.441 120.400 0.104 0.000 2.166 60 K HA 0.623 4.943 4.320 0.000 0.000 0.245 60 K C -0.696 175.890 176.600 -0.022 0.000 0.967 60 K CA -1.193 55.149 56.287 0.092 0.000 0.863 60 K CB 2.050 34.581 32.500 0.051 0.000 1.107 60 K HN 0.400 nan 8.250 nan 0.000 0.436 61 L N 0.871 122.064 121.223 -0.049 0.000 2.356 61 L HA 0.454 4.794 4.340 0.000 0.000 0.277 61 L C -1.353 175.488 176.870 -0.048 0.000 0.996 61 L CA -0.274 54.501 54.840 -0.108 0.000 0.822 61 L CB 1.440 43.377 42.059 -0.203 0.000 1.256 61 L HN 0.496 nan 8.230 nan 0.000 0.413 62 K N 5.652 126.021 120.400 -0.051 0.000 2.345 62 K HA 0.730 5.050 4.320 0.000 0.000 0.255 62 K C -1.381 175.183 176.600 -0.060 0.000 0.934 62 K CA -0.192 56.067 56.287 -0.047 0.000 0.801 62 K CB 1.848 34.321 32.500 -0.045 0.000 1.137 62 K HN 0.594 nan 8.250 nan 0.000 0.424 63 I N 2.372 122.903 120.570 -0.065 0.000 2.478 63 I HA 0.351 4.521 4.170 0.000 0.000 0.287 63 I C 0.687 176.733 176.117 -0.118 0.000 1.042 63 I CA -0.976 60.271 61.300 -0.087 0.000 1.067 63 I CB 2.028 39.988 38.000 -0.067 0.000 1.233 63 I HN 0.716 nan 8.210 nan 0.000 0.431 64 G N 5.740 114.443 108.800 -0.162 0.000 2.486 64 G HA2 0.310 4.270 3.960 0.000 0.000 0.272 64 G HA3 0.310 4.270 3.960 0.000 0.000 0.272 64 G C -0.186 174.593 174.900 -0.203 0.000 1.426 64 G CA -0.478 44.498 45.100 -0.208 0.000 1.058 64 G HN 0.578 nan 8.290 nan 0.000 0.531 65 K N -1.393 118.867 120.400 -0.232 0.000 2.139 65 K HA 0.441 4.761 4.320 0.000 0.000 0.243 65 K C -0.684 175.864 176.600 -0.086 0.000 0.983 65 K CA -0.794 55.363 56.287 -0.217 0.000 0.890 65 K CB 1.331 33.721 32.500 -0.184 0.000 1.090 65 K HN 0.329 nan 8.250 nan 0.000 0.445 66 F N -0.817 119.181 119.950 0.080 0.000 3.067 66 F HA -0.275 4.252 4.527 0.000 0.000 0.279 66 F C -0.003 175.848 175.800 0.084 0.000 0.945 66 F CA -0.232 57.861 58.000 0.156 0.000 0.948 66 F CB -1.676 37.447 39.000 0.205 0.000 0.898 66 F HN 0.398 nan 8.300 nan 0.000 0.746 67 C N 0.545 119.911 119.300 0.110 0.000 2.370 67 C HA 0.626 5.086 4.460 0.000 0.000 0.354 67 C C 0.819 175.793 174.990 -0.026 0.000 1.218 67 C CA -0.390 58.639 59.018 0.018 0.000 2.154 67 C CB 1.504 29.189 27.740 -0.092 0.000 2.391 67 C HN 0.424 nan 8.230 nan 0.000 0.540 68 S N 3.109 118.784 115.700 -0.042 0.000 2.520 68 S HA 0.503 4.973 4.470 0.000 0.000 0.324 68 S C -0.482 174.004 174.600 -0.190 0.000 1.069 68 S CA -0.224 57.816 58.200 -0.266 0.000 1.121 68 S CB 0.085 63.279 63.200 -0.010 0.000 0.971 68 S HN 0.509 nan 8.310 nan 0.000 0.463 69 I N 2.977 123.273 120.570 -0.456 0.000 2.328 69 I HA 0.379 4.549 4.170 0.000 0.000 0.287 69 I C 1.107 177.154 176.117 -0.117 0.000 1.012 69 I CA -0.689 60.494 61.300 -0.196 0.000 1.195 69 I CB 0.904 38.741 38.000 -0.271 0.000 1.350 69 I HN 0.613 nan 8.210 nan 0.000 0.464 70 G N 7.410 116.227 108.800 0.028 0.000 2.667 70 G HA2 0.284 4.244 3.960 0.000 0.000 0.250 70 G HA3 0.284 4.244 3.960 0.000 0.000 0.250 70 G C -2.513 172.383 174.900 -0.007 0.000 1.212 70 G CA -0.835 44.282 45.100 0.028 0.000 0.874 70 G HN 0.379 nan 8.290 nan 0.000 0.561 71 P HA 0.151 nan 4.420 nan 0.000 0.268 71 P C 0.854 178.231 177.300 0.127 0.000 1.205 71 P CA 1.161 64.207 63.100 -0.090 0.000 0.771 71 P CB 1.068 32.718 31.700 -0.083 0.000 0.858 72 G N 1.375 110.342 108.800 0.279 0.000 2.184 72 G HA2 -0.243 3.717 3.960 0.000 0.000 0.264 72 G HA3 -0.243 3.717 3.960 0.000 0.000 0.264 72 G C 0.153 175.175 174.900 0.204 0.000 0.975 72 G CA 0.017 45.248 45.100 0.217 0.000 0.642 72 G HN 0.542 nan 8.290 nan 0.000 0.536 73 V N 1.463 121.559 119.914 0.303 0.000 2.694 73 V HA 0.406 4.526 4.120 0.000 0.000 0.306 73 V C 0.886 177.064 176.094 0.140 0.000 1.054 73 V CA 1.328 63.761 62.300 0.222 0.000 1.161 73 V CB 1.223 33.221 31.823 0.290 0.000 0.916 73 V HN 0.385 nan 8.190 nan 0.000 0.490 74 T N 6.426 121.008 114.554 0.046 0.000 2.848 74 T HA 0.618 4.968 4.350 0.000 0.000 0.285 74 T C -0.425 174.241 174.700 -0.056 0.000 0.995 74 T CA -0.274 61.798 62.100 -0.047 0.000 0.970 74 T CB 1.233 70.076 68.868 -0.041 0.000 0.976 74 T HN 0.390 nan 8.240 nan 0.000 0.441 75 I N 3.647 124.139 120.570 -0.129 0.000 2.382 75 I HA 0.433 4.603 4.170 0.000 0.000 0.286 75 I C -0.594 175.445 176.117 -0.130 0.000 1.002 75 I CA -0.765 60.466 61.300 -0.115 0.000 1.135 75 I CB 1.377 39.295 38.000 -0.137 0.000 1.288 75 I HN 0.484 nan 8.210 nan 0.000 0.448 76 I N 6.997 127.526 120.570 -0.069 0.000 2.315 76 I HA 0.275 4.445 4.170 0.000 0.000 0.291 76 I C 0.210 176.305 176.117 -0.036 0.000 1.006 76 I CA -0.298 60.996 61.300 -0.011 0.000 1.265 76 I CB 0.916 38.949 38.000 0.054 0.000 1.387 76 I HN 0.429 nan 8.210 nan 0.000 0.475 77 M N 4.297 123.871 119.600 -0.043 0.000 2.363 77 M HA 0.270 4.750 4.480 0.000 0.000 0.280 77 M C 1.204 177.504 176.300 0.000 0.000 1.182 77 M CA -0.348 54.905 55.300 -0.078 0.000 0.974 77 M CB 0.335 32.832 32.600 -0.173 0.000 1.452 77 M HN 0.415 nan 8.290 nan 0.000 0.507 78 N N 0.518 119.224 118.700 0.009 0.000 2.571 78 N HA -0.026 4.714 4.740 0.000 0.000 0.189 78 N C 1.218 176.758 175.510 0.051 0.000 1.154 78 N CA 0.457 53.523 53.050 0.026 0.000 0.907 78 N CB -0.052 38.457 38.487 0.037 0.000 0.977 78 N HN 0.824 nan 8.380 nan 0.000 0.449 79 G N 0.373 109.197 108.800 0.040 0.000 2.586 79 G HA2 -0.019 3.941 3.960 0.000 0.000 0.215 79 G HA3 -0.019 3.941 3.960 0.000 0.000 0.215 79 G C 0.908 175.898 174.900 0.151 0.000 1.128 79 G CA 0.571 45.749 45.100 0.130 0.000 0.774 79 G HN 0.329 nan 8.290 nan 0.000 0.543 80 A N 0.114 122.866 122.820 -0.113 0.000 2.643 80 A HA 0.428 4.748 4.320 0.000 0.000 0.295 80 A C 0.003 177.532 177.584 -0.091 0.000 1.065 80 A CA -0.606 51.258 52.037 -0.288 0.000 0.986 80 A CB 0.153 18.502 19.000 -1.085 0.000 1.212 80 A HN 0.142 nan 8.150 nan 0.000 0.516 81 N N 1.390 120.085 118.700 -0.008 0.000 2.444 81 N HA 0.229 4.969 4.740 0.000 0.000 0.271 81 N C -0.450 175.125 175.510 0.109 0.000 1.069 81 N CA 0.148 53.224 53.050 0.044 0.000 0.965 81 N CB 0.310 38.810 38.487 0.023 0.000 1.092 81 N HN 0.477 nan 8.380 nan 0.000 0.476 82 H N 0.601 119.635 119.070 -0.060 0.000 2.505 82 H HA 0.178 4.734 4.556 0.000 0.000 0.351 82 H C 0.541 175.857 175.328 -0.020 0.000 1.151 82 H CA -0.583 55.438 56.048 -0.045 0.000 1.339 82 H CB 1.740 31.473 29.762 -0.048 0.000 1.483 82 H HN 0.344 nan 8.280 nan 0.000 0.558 83 R N 1.736 122.283 120.500 0.077 0.000 2.734 83 R HA 0.010 4.350 4.340 0.000 0.000 0.266 83 R C 0.176 176.521 176.300 0.075 0.000 1.044 83 R CA 0.374 56.508 56.100 0.057 0.000 1.128 83 R CB 0.466 30.791 30.300 0.042 0.000 1.010 83 R HN 0.697 nan 8.270 nan 0.000 0.461 84 M N 2.309 121.940 119.600 0.051 0.000 2.327 84 M HA 0.083 4.563 4.480 0.000 0.000 0.365 84 M C -0.049 176.270 176.300 0.032 0.000 0.992 84 M CA -0.261 55.065 55.300 0.044 0.000 0.985 84 M CB 1.015 33.633 32.600 0.031 0.000 1.673 84 M HN 0.608 nan 8.290 nan 0.000 0.586 85 D N 0.578 120.996 120.400 0.030 0.000 2.347 85 D HA 0.111 4.751 4.640 0.000 0.000 0.215 85 D C 1.086 177.399 176.300 0.022 0.000 0.976 85 D CA 0.727 54.740 54.000 0.021 0.000 0.884 85 D CB 0.206 41.015 40.800 0.016 0.000 0.915 85 D HN 0.373 nan 8.370 nan 0.000 0.526 86 G N -0.101 108.719 108.800 0.035 0.000 3.198 86 G HA2 0.302 4.262 3.960 0.000 0.000 0.166 86 G HA3 0.302 4.262 3.960 0.000 0.000 0.166 86 G C -0.942 173.994 174.900 0.060 0.000 1.134 86 G CA -0.077 45.046 45.100 0.038 0.000 0.941 86 G HN 0.171 nan 8.290 nan 0.000 0.639 87 S N -0.226 115.528 115.700 0.090 0.000 2.576 87 S HA 0.357 4.827 4.470 0.000 0.000 0.276 87 S C 1.496 176.180 174.600 0.140 0.000 1.339 87 S CA 0.866 59.138 58.200 0.121 0.000 1.039 87 S CB 0.999 64.310 63.200 0.185 0.000 0.902 87 S HN 1.154 nan 8.310 nan 0.000 0.516 88 T N 2.236 116.871 114.554 0.134 0.000 3.144 88 T HA 0.139 4.489 4.350 0.000 0.000 0.249 88 T C 0.219 175.068 174.700 0.248 0.000 1.089 88 T CA -0.214 61.989 62.100 0.172 0.000 0.989 88 T CB -0.518 68.412 68.868 0.102 0.000 0.992 88 T HN 0.615 nan 8.240 nan 0.000 0.540 89 Y N 4.294 124.600 120.300 0.011 0.000 2.402 89 Y HA 0.354 4.904 4.550 -0.000 0.000 0.333 89 Y C -2.212 173.586 175.900 -0.170 0.000 1.076 89 Y CA -2.860 55.154 58.100 -0.143 0.000 1.299 89 Y CB 1.096 39.259 38.460 -0.495 0.000 1.197 89 Y HN 0.066 nan 8.280 nan 0.000 0.517 90 P HA 0.063 nan 4.420 nan 0.000 0.231 90 P C 0.251 177.399 177.300 -0.253 0.000 1.811 90 P CA 0.270 63.126 63.100 -0.408 0.000 1.051 90 P CB -0.591 30.814 31.700 -0.492 0.000 1.951 91 F N 2.307 122.230 119.950 -0.046 0.000 2.063 91 F HA -0.329 4.198 4.527 0.000 0.000 0.298 91 F C 2.366 178.388 175.800 0.370 0.000 1.109 91 F CA 2.510 60.586 58.000 0.125 0.000 1.212 91 F CB -1.431 37.397 39.000 -0.287 0.000 0.973 91 F HN 0.248 nan 8.300 nan 0.000 0.480 92 N N 0.671 119.594 118.700 0.372 0.000 2.258 92 N HA -0.237 4.503 4.740 0.000 0.000 0.187 92 N C 1.565 177.152 175.510 0.127 0.000 1.012 92 N CA 1.303 54.510 53.050 0.262 0.000 0.870 92 N CB -0.732 37.830 38.487 0.125 0.000 0.977 92 N HN 0.318 nan 8.380 nan 0.000 0.434 93 L N -0.734 120.455 121.223 -0.056 0.000 2.079 93 L HA 0.009 4.349 4.340 0.000 0.000 0.210 93 L C 0.947 177.587 176.870 -0.383 0.000 1.081 93 L CA 1.517 56.144 54.840 -0.355 0.000 0.752 93 L CB -0.412 41.210 42.059 -0.729 0.000 0.896 93 L HN 0.214 nan 8.230 nan 0.000 0.433 94 F N -0.222 119.832 119.950 0.174 0.000 2.692 94 F HA 0.362 4.889 4.527 -0.000 0.000 0.303 94 F C 1.880 177.735 175.800 0.092 0.000 1.114 94 F CA 0.166 58.251 58.000 0.140 0.000 1.361 94 F CB -1.119 38.000 39.000 0.198 0.000 1.063 94 F HN 0.195 nan 8.300 nan 0.000 0.550 95 G N 1.197 110.141 108.800 0.240 0.000 2.660 95 G HA2 -0.450 3.510 3.960 0.000 0.000 0.338 95 G HA3 -0.450 3.510 3.960 0.000 0.000 0.338 95 G C 0.757 175.714 174.900 0.094 0.000 1.336 95 G CA 0.657 45.853 45.100 0.160 0.000 0.990 95 G HN 0.520 nan 8.290 nan 0.000 0.537 96 N N 0.507 119.215 118.700 0.013 0.000 2.721 96 N HA -0.225 4.515 4.740 0.000 0.000 0.249 96 N C 1.414 176.889 175.510 -0.059 0.000 1.072 96 N CA 1.996 55.008 53.050 -0.064 0.000 0.710 96 N CB -1.225 37.164 38.487 -0.163 0.000 0.993 96 N HN 2.342 nan 8.380 nan 0.000 0.547 97 G N -1.504 107.323 108.800 0.045 0.000 2.259 97 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 97 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 97 G C 0.342 175.412 174.900 0.283 0.000 1.001 97 G CA 0.294 45.458 45.100 0.107 0.000 0.627 97 G HN 0.328 nan 8.290 nan 0.000 0.501 98 W N 1.744 123.128 121.300 0.141 0.000 3.077 98 W HA 0.455 5.115 4.660 0.000 0.000 0.245 98 W C 2.226 178.834 176.519 0.149 0.000 1.316 98 W CA 1.170 58.666 57.345 0.251 0.000 1.537 98 W CB -0.623 29.062 29.460 0.376 0.000 1.131 98 W HN 0.661 nan 8.180 nan 0.000 0.695 99 E N 1.292 121.640 120.200 0.247 0.000 2.409 99 E HA -0.186 4.164 4.350 0.000 0.000 0.198 99 E C 1.617 178.219 176.600 0.004 0.000 1.024 99 E CA 1.495 57.962 56.400 0.113 0.000 0.861 99 E CB -0.778 28.960 29.700 0.063 0.000 0.788 99 E HN 0.519 nan 8.360 nan 0.000 0.521 100 K N -0.476 119.854 120.400 -0.118 0.000 2.366 100 K HA -0.036 4.284 4.320 0.000 0.000 0.198 100 K C 0.653 177.070 176.600 -0.306 0.000 1.044 100 K CA 0.869 57.009 56.287 -0.245 0.000 0.973 100 K CB 0.051 32.345 32.500 -0.343 0.000 0.767 100 K HN 0.475 nan 8.250 nan 0.000 0.475 101 H N 1.225 120.315 119.070 0.032 0.000 2.605 101 H HA 0.178 4.734 4.556 0.000 0.000 0.308 101 H C 0.074 175.408 175.328 0.011 0.000 1.080 101 H CA -0.271 55.770 56.048 -0.011 0.000 1.119 101 H CB -0.495 29.217 29.762 -0.085 0.000 1.479 101 H HN 0.232 nan 8.280 nan 0.000 0.537 102 M N 2.459 122.095 119.600 0.061 0.000 2.228 102 M HA 0.248 4.728 4.480 0.000 0.000 0.351 102 M C -2.337 173.976 176.300 0.022 0.000 1.233 102 M CA -1.356 53.965 55.300 0.035 0.000 1.129 102 M CB 0.739 33.341 32.600 0.003 0.000 1.604 102 M HN -0.139 nan 8.290 nan 0.000 0.457 103 P HA 0.080 nan 4.420 nan 0.000 0.266 103 P C -1.543 175.757 177.300 0.000 0.000 1.195 103 P CA 0.228 63.333 63.100 0.008 0.000 0.768 103 P CB 0.310 32.008 31.700 -0.002 0.000 0.838 104 K N 2.671 123.073 120.400 0.004 0.000 2.227 104 K HA 0.233 4.553 4.320 0.000 0.000 0.280 104 K C 1.423 178.024 176.600 0.002 0.000 1.041 104 K CA -0.631 55.656 56.287 0.000 0.000 0.905 104 K CB 0.688 33.189 32.500 0.002 0.000 1.068 104 K HN 0.381 nan 8.250 nan 0.000 0.470 105 L N 1.961 123.184 121.223 0.000 0.000 2.149 105 L HA -0.323 4.017 4.340 0.000 0.000 0.223 105 L C 1.143 178.018 176.870 0.008 0.000 1.089 105 L CA 1.924 56.767 54.840 0.005 0.000 0.800 105 L CB -0.743 41.319 42.059 0.004 0.000 0.897 105 L HN 0.800 nan 8.230 nan 0.000 0.443 106 D N -2.064 118.340 120.400 0.007 0.000 2.324 106 D HA -0.085 4.555 4.640 0.000 0.000 0.235 106 D C 1.485 177.790 176.300 0.009 0.000 1.095 106 D CA 0.257 54.261 54.000 0.008 0.000 0.871 106 D CB -0.011 40.792 40.800 0.006 0.000 0.906 106 D HN 0.390 nan 8.370 nan 0.000 0.522 107 Q N -0.329 119.476 119.800 0.010 0.000 2.217 107 Q HA 0.325 4.665 4.340 0.000 0.000 0.217 107 Q C 0.137 176.145 176.000 0.014 0.000 0.844 107 Q CA -0.021 55.789 55.803 0.012 0.000 0.957 107 Q CB 0.913 29.659 28.738 0.012 0.000 1.127 107 Q HN 0.318 nan 8.270 nan 0.000 0.503 108 L N 2.803 124.034 121.223 0.014 0.000 2.679 108 L HA 0.377 4.717 4.340 0.000 0.000 0.238 108 L C -2.210 174.672 176.870 0.019 0.000 1.330 108 L CA -1.513 53.337 54.840 0.018 0.000 0.935 108 L CB 0.464 42.535 42.059 0.018 0.000 1.243 108 L HN -0.023 nan 8.230 nan 0.000 0.484 109 P HA 0.200 nan 4.420 nan 0.000 0.271 109 P C -0.503 176.806 177.300 0.015 0.000 1.233 109 P CA -0.013 63.096 63.100 0.015 0.000 0.789 109 P CB 1.417 33.124 31.700 0.011 0.000 0.951 110 I N -2.610 117.969 120.570 0.014 0.000 2.730 110 I HA 0.360 4.530 4.170 0.000 0.000 0.298 110 I C 0.782 176.903 176.117 0.007 0.000 1.089 110 I CA -1.243 60.065 61.300 0.012 0.000 1.041 110 I CB 2.808 40.819 38.000 0.018 0.000 1.235 110 I HN 0.167 nan 8.210 nan 0.000 0.423 111 K N 3.400 123.801 120.400 0.002 0.000 2.025 111 K HA 0.275 4.595 4.320 0.000 0.000 0.207 111 K C 0.860 177.458 176.600 -0.002 0.000 1.049 111 K CA 1.291 57.577 56.287 -0.002 0.000 0.933 111 K CB -0.146 32.350 32.500 -0.007 0.000 0.714 111 K HN 0.960 nan 8.250 nan 0.000 0.438 112 G N 0.046 108.844 108.800 -0.004 0.000 2.325 112 G HA2 0.039 3.999 3.960 0.000 0.000 0.295 112 G HA3 0.039 3.999 3.960 0.000 0.000 0.295 112 G C -1.850 173.045 174.900 -0.008 0.000 1.274 112 G CA -0.822 44.275 45.100 -0.004 0.000 0.857 112 G HN -0.060 nan 8.290 nan 0.000 0.499 113 D N 0.083 120.476 120.400 -0.011 0.000 2.383 113 D HA 0.542 5.182 4.640 0.000 0.000 0.248 113 D C -0.029 176.249 176.300 -0.037 0.000 1.170 113 D CA 0.480 54.468 54.000 -0.020 0.000 0.977 113 D CB 1.199 41.990 40.800 -0.013 0.000 1.120 113 D HN 0.225 nan 8.370 nan 0.000 0.481 114 T N 0.975 115.494 114.554 -0.058 0.000 2.758 114 T HA 0.556 4.906 4.350 0.000 0.000 0.285 114 T C 0.085 174.747 174.700 -0.063 0.000 0.981 114 T CA -0.399 61.661 62.100 -0.066 0.000 0.965 114 T CB 0.393 69.206 68.868 -0.092 0.000 0.927 114 T HN 0.130 nan 8.240 nan 0.000 0.448 115 I N 4.072 124.608 120.570 -0.057 0.000 2.447 115 I HA 0.476 4.646 4.170 0.000 0.000 0.287 115 I C -0.572 175.501 176.117 -0.073 0.000 1.023 115 I CA -0.598 60.665 61.300 -0.062 0.000 1.083 115 I CB 1.734 39.702 38.000 -0.053 0.000 1.245 115 I HN 0.481 nan 8.210 nan 0.000 0.434 116 I N 5.002 125.521 120.570 -0.085 0.000 2.404 116 I HA 0.471 4.641 4.170 0.000 0.000 0.293 116 I C 0.996 177.025 176.117 -0.146 0.000 0.992 116 I CA -0.373 60.865 61.300 -0.104 0.000 1.149 116 I CB 1.719 39.666 38.000 -0.089 0.000 1.315 116 I HN 0.669 nan 8.210 nan 0.000 0.446 117 G N 5.464 114.154 108.800 -0.184 0.000 2.486 117 G HA2 0.154 4.114 3.960 0.000 0.000 0.272 117 G HA3 0.154 4.114 3.960 0.000 0.000 0.272 117 G C -0.098 174.570 174.900 -0.387 0.000 1.426 117 G CA -0.557 44.378 45.100 -0.275 0.000 1.058 117 G HN 0.639 nan 8.290 nan 0.000 0.531 118 N N -0.130 118.171 118.700 -0.664 0.000 2.508 118 N HA 0.210 4.950 4.740 0.000 0.000 0.285 118 N C -0.338 174.720 175.510 -0.753 0.000 1.144 118 N CA -0.229 52.297 53.050 -0.874 0.000 0.978 118 N CB 1.429 38.816 38.487 -1.833 0.000 1.180 118 N HN 0.543 nan 8.380 nan 0.000 0.484 119 D N -0.100 120.068 120.400 -0.387 0.000 2.751 119 D HA -0.162 4.478 4.640 0.000 0.000 0.233 119 D C -1.219 175.042 176.300 -0.066 0.000 1.149 119 D CA 0.520 54.472 54.000 -0.079 0.000 0.682 119 D CB -0.848 39.962 40.800 0.018 0.000 1.068 119 D HN 0.145 nan 8.370 nan 0.000 0.429 120 V N 0.993 120.854 119.914 -0.088 0.000 2.439 120 V HA 0.418 4.538 4.120 0.000 0.000 0.282 120 V C 0.199 176.359 176.094 0.110 0.000 1.039 120 V CA -0.640 61.635 62.300 -0.041 0.000 0.913 120 V CB 1.444 33.200 31.823 -0.111 0.000 0.983 120 V HN 0.337 nan 8.190 nan 0.000 0.460 121 W N 7.508 128.771 121.300 -0.062 0.000 2.296 121 W HA 0.635 5.295 4.660 -0.000 0.000 0.316 121 W C -0.888 175.599 176.519 -0.053 0.000 1.022 121 W CA -1.806 55.515 57.345 -0.040 0.000 1.324 121 W CB 0.651 30.113 29.460 0.004 0.000 1.227 121 W HN 0.392 nan 8.180 nan 0.000 0.409 122 I N 7.007 127.613 120.570 0.059 0.000 2.321 122 I HA 0.371 4.541 4.170 0.000 0.000 0.291 122 I C 1.354 177.368 176.117 -0.171 0.000 0.998 122 I CA -0.708 60.515 61.300 -0.128 0.000 1.227 122 I CB 0.716 38.689 38.000 -0.045 0.000 1.368 122 I HN 0.543 nan 8.210 nan 0.000 0.466 123 G N 5.274 113.857 108.800 -0.361 0.000 2.712 123 G HA2 0.096 4.057 3.960 0.000 0.000 0.258 123 G HA3 0.096 4.057 3.960 0.000 0.000 0.258 123 G C -0.133 174.734 174.900 -0.054 0.000 1.241 123 G CA -0.606 44.342 45.100 -0.253 0.000 0.923 123 G HN 0.760 nan 8.290 nan 0.000 0.548 124 K N -0.555 119.843 120.400 -0.004 0.000 2.326 124 K HA 0.175 4.495 4.320 0.000 0.000 0.275 124 K C -0.411 176.200 176.600 0.019 0.000 1.018 124 K CA 0.183 56.489 56.287 0.031 0.000 0.962 124 K CB 0.699 33.223 32.500 0.041 0.000 0.953 124 K HN 0.424 nan 8.250 nan 0.000 0.475 125 D N 0.088 120.517 120.400 0.048 0.000 3.012 125 D HA -0.143 4.497 4.640 0.000 0.000 0.222 125 D C -0.430 175.881 176.300 0.019 0.000 1.167 125 D CA 0.701 54.725 54.000 0.040 0.000 0.854 125 D CB -1.266 39.549 40.800 0.025 0.000 1.107 125 D HN 0.338 nan 8.370 nan 0.000 0.421 126 V N 0.713 120.635 119.914 0.014 0.000 2.686 126 V HA 0.200 4.320 4.120 0.000 0.000 0.295 126 V C 0.864 176.961 176.094 0.006 0.000 1.055 126 V CA -0.263 62.032 62.300 -0.009 0.000 1.050 126 V CB 1.928 33.731 31.823 -0.033 0.000 0.984 126 V HN -0.052 nan 8.190 nan 0.000 0.482 127 V N 6.533 126.442 119.914 -0.008 0.000 2.384 127 V HA 0.461 4.581 4.120 0.000 0.000 0.287 127 V C -0.088 175.996 176.094 -0.017 0.000 1.020 127 V CA -0.422 61.874 62.300 -0.008 0.000 0.850 127 V CB 1.606 33.425 31.823 -0.006 0.000 0.987 127 V HN 0.606 nan 8.190 nan 0.000 0.436 128 I N 5.717 126.275 120.570 -0.020 0.000 2.330 128 I HA 0.379 4.549 4.170 0.000 0.000 0.289 128 I C 0.015 176.113 176.117 -0.032 0.000 1.001 128 I CA -0.380 60.903 61.300 -0.028 0.000 1.193 128 I CB 1.479 39.461 38.000 -0.029 0.000 1.345 128 I HN 0.401 nan 8.210 nan 0.000 0.461 129 M N 7.089 126.672 119.600 -0.029 0.000 2.227 129 M HA 0.383 4.863 4.480 0.000 0.000 0.316 129 M C -2.259 174.020 176.300 -0.034 0.000 1.144 129 M CA -2.381 52.903 55.300 -0.027 0.000 1.121 129 M CB -0.371 32.215 32.600 -0.024 0.000 1.440 129 M HN 0.125 nan 8.290 nan 0.000 0.473 130 P HA 0.108 nan 4.420 nan 0.000 0.266 130 P C 0.495 177.776 177.300 -0.031 0.000 1.193 130 P CA 0.615 63.695 63.100 -0.034 0.000 0.770 130 P CB 0.239 31.925 31.700 -0.023 0.000 0.836 131 G N 0.473 109.253 108.800 -0.033 0.000 2.305 131 G HA2 -0.184 3.776 3.960 0.000 0.000 0.287 131 G HA3 -0.184 3.776 3.960 0.000 0.000 0.287 131 G C -0.064 174.819 174.900 -0.028 0.000 1.036 131 G CA -0.136 44.948 45.100 -0.027 0.000 0.887 131 G HN 0.523 nan 8.290 nan 0.000 0.505 132 V N -0.125 119.768 119.914 -0.036 0.000 2.581 132 V HA 0.722 4.842 4.120 0.000 0.000 0.303 132 V C 0.348 176.418 176.094 -0.041 0.000 1.041 132 V CA -0.668 61.611 62.300 -0.036 0.000 0.907 132 V CB 2.060 33.860 31.823 -0.038 0.000 0.994 132 V HN 0.408 nan 8.190 nan 0.000 0.442 133 K N 5.229 125.606 120.400 -0.039 0.000 2.413 133 K HA 0.602 4.922 4.320 0.000 0.000 0.257 133 K C -1.448 175.122 176.600 -0.051 0.000 0.946 133 K CA -0.544 55.717 56.287 -0.044 0.000 0.823 133 K CB 1.322 33.801 32.500 -0.035 0.000 1.109 133 K HN 0.610 nan 8.250 nan 0.000 0.427 134 I N 3.899 124.429 120.570 -0.066 0.000 2.330 134 I HA 0.256 4.426 4.170 0.000 0.000 0.289 134 I C 0.841 176.897 176.117 -0.101 0.000 1.001 134 I CA -0.915 60.338 61.300 -0.078 0.000 1.193 134 I CB 1.607 39.556 38.000 -0.085 0.000 1.345 134 I HN 0.761 nan 8.210 nan 0.000 0.461 135 G N 4.822 113.565 108.800 -0.094 0.000 2.594 135 G HA2 0.069 4.029 3.960 0.000 0.000 0.243 135 G HA3 0.069 4.029 3.960 0.000 0.000 0.243 135 G C -0.102 174.673 174.900 -0.208 0.000 1.229 135 G CA -0.472 44.561 45.100 -0.113 0.000 0.843 135 G HN 0.594 nan 8.290 nan 0.000 0.578 136 D N -0.017 120.231 120.400 -0.254 0.000 2.506 136 D HA 0.228 4.868 4.640 0.000 0.000 0.234 136 D C 1.522 177.407 176.300 -0.690 0.000 1.143 136 D CA 1.737 55.466 54.000 -0.452 0.000 0.871 136 D CB 0.830 41.403 40.800 -0.378 0.000 1.190 136 D HN 0.846 nan 8.370 nan 0.000 0.459 137 G N 0.917 109.285 108.800 -0.720 0.000 2.257 137 G HA2 -0.282 3.678 3.960 0.000 0.000 0.267 137 G HA3 -0.282 3.678 3.960 0.000 0.000 0.267 137 G C 0.595 175.255 174.900 -0.400 0.000 0.984 137 G CA 0.602 45.189 45.100 -0.854 0.000 0.626 137 G HN 0.914 nan 8.290 nan 0.000 0.540 138 A N -0.271 122.373 122.820 -0.294 0.000 2.466 138 A HA 0.601 4.921 4.320 0.000 0.000 0.238 138 A C 0.341 177.892 177.584 -0.056 0.000 1.074 138 A CA 0.652 52.609 52.037 -0.134 0.000 0.774 138 A CB 0.250 19.177 19.000 -0.122 0.000 1.015 138 A HN 0.909 nan 8.150 nan 0.000 0.498 139 I N 1.895 122.433 120.570 -0.052 0.000 2.410 139 I HA 0.280 4.450 4.170 0.000 0.000 0.286 139 I C -0.887 175.105 176.117 -0.208 0.000 1.009 139 I CA -0.544 60.701 61.300 -0.092 0.000 1.111 139 I CB 1.974 39.953 38.000 -0.035 0.000 1.262 139 I HN 0.289 nan 8.210 nan 0.000 0.443 140 V N 6.067 125.808 119.914 -0.288 0.000 2.347 140 V HA 0.498 4.618 4.120 0.000 0.000 0.280 140 V C 0.717 176.596 176.094 -0.357 0.000 1.021 140 V CA -0.708 61.438 62.300 -0.256 0.000 0.847 140 V CB 1.323 33.038 31.823 -0.180 0.000 0.990 140 V HN 0.827 nan 8.190 nan 0.000 0.444 141 A N 4.330 126.980 122.820 -0.284 0.000 2.520 141 A HA 0.608 4.928 4.320 0.000 0.000 0.235 141 A C 0.931 178.388 177.584 -0.211 0.000 1.065 141 A CA 0.376 52.249 52.037 -0.274 0.000 0.764 141 A CB 0.168 19.061 19.000 -0.178 0.000 1.002 141 A HN 1.467 nan 8.150 nan 0.000 0.502 142 A N 2.281 124.987 122.820 -0.190 0.000 2.540 142 A HA 0.372 4.692 4.320 0.000 0.000 0.239 142 A C 0.959 178.499 177.584 -0.073 0.000 1.061 142 A CA 0.472 52.441 52.037 -0.112 0.000 0.758 142 A CB -0.402 18.555 19.000 -0.072 0.000 0.991 142 A HN 1.268 nan 8.150 nan 0.000 0.502 143 N N 0.122 118.793 118.700 -0.049 0.000 2.782 143 N HA -0.140 4.600 4.740 0.000 0.000 0.251 143 N C -0.138 175.348 175.510 -0.040 0.000 1.101 143 N CA 1.160 54.191 53.050 -0.032 0.000 0.764 143 N CB -1.378 37.094 38.487 -0.025 0.000 1.122 143 N HN 0.598 nan 8.380 nan 0.000 0.561 144 S N 0.083 115.750 115.700 -0.054 0.000 2.632 144 S HA 0.534 5.004 4.470 0.000 0.000 0.271 144 S C 0.531 175.107 174.600 -0.041 0.000 1.260 144 S CA -0.431 57.736 58.200 -0.055 0.000 1.010 144 S CB 2.508 65.663 63.200 -0.077 0.000 0.965 144 S HN 0.093 nan 8.310 nan 0.000 0.534 145 V N 2.987 122.879 119.914 -0.037 0.000 2.349 145 V HA 0.292 4.412 4.120 0.000 0.000 0.284 145 V C -0.582 175.492 176.094 -0.033 0.000 1.014 145 V CA -0.663 61.619 62.300 -0.029 0.000 0.826 145 V CB 1.471 33.280 31.823 -0.023 0.000 1.009 145 V HN 0.665 nan 8.190 nan 0.000 0.431 146 V N 6.348 126.241 119.914 -0.035 0.000 2.408 146 V HA 0.205 4.325 4.120 0.000 0.000 0.267 146 V C 0.932 177.007 176.094 -0.032 0.000 1.047 146 V CA 0.231 62.508 62.300 -0.037 0.000 0.937 146 V CB 1.224 33.022 31.823 -0.043 0.000 0.999 146 V HN 0.793 nan 8.190 nan 0.000 0.472 147 V N 1.886 121.782 119.914 -0.029 0.000 3.572 147 V HA 0.372 4.492 4.120 0.000 0.000 0.260 147 V C 0.522 176.601 176.094 -0.025 0.000 1.324 147 V CA 0.306 62.591 62.300 -0.026 0.000 1.068 147 V CB -0.244 31.565 31.823 -0.023 0.000 0.837 147 V HN 0.819 nan 8.190 nan 0.000 0.450 148 K N -0.122 120.263 120.400 -0.026 0.000 2.433 148 K HA 0.563 4.883 4.320 0.000 0.000 0.252 148 K C -1.461 175.123 176.600 -0.026 0.000 1.015 148 K CA -0.911 55.362 56.287 -0.023 0.000 0.860 148 K CB 1.216 33.705 32.500 -0.019 0.000 1.359 148 K HN -0.041 nan 8.250 nan 0.000 0.452 149 D N 0.817 121.203 120.400 -0.023 0.000 2.400 149 D HA 0.165 4.805 4.640 0.000 0.000 0.238 149 D C -0.279 176.006 176.300 -0.027 0.000 1.157 149 D CA 0.354 54.339 54.000 -0.026 0.000 0.889 149 D CB 0.523 41.311 40.800 -0.019 0.000 1.199 149 D HN 0.352 nan 8.370 nan 0.000 0.436 150 I N 1.245 121.795 120.570 -0.033 0.000 2.436 150 I HA 0.357 4.527 4.170 0.000 0.000 0.289 150 I C 0.359 176.459 176.117 -0.029 0.000 1.010 150 I CA -0.848 60.431 61.300 -0.034 0.000 1.098 150 I CB 1.791 39.761 38.000 -0.049 0.000 1.266 150 I HN 0.311 nan 8.210 nan 0.000 0.434 151 A N 7.817 130.630 122.820 -0.011 0.000 2.386 151 A HA 0.507 4.827 4.320 0.000 0.000 0.246 151 A C -2.440 175.149 177.584 0.008 0.000 1.089 151 A CA -1.031 51.011 52.037 0.009 0.000 0.790 151 A CB -0.506 18.514 19.000 0.032 0.000 1.042 151 A HN 0.411 nan 8.150 nan 0.000 0.497 152 P HA 0.188 nan 4.420 nan 0.000 0.268 152 P C -0.706 176.688 177.300 0.158 0.000 1.204 152 P CA 0.678 63.804 63.100 0.043 0.000 0.768 152 P CB -0.159 31.646 31.700 0.174 0.000 0.842 153 Y N -1.241 119.114 120.300 0.093 0.000 4.079 153 Y HA -0.237 4.313 4.550 0.000 0.000 0.223 153 Y C 0.681 176.599 175.900 0.029 0.000 1.155 153 Y CA 0.297 58.465 58.100 0.115 0.000 1.805 153 Y CB -1.709 36.895 38.460 0.241 0.000 1.571 153 Y HN 0.352 nan 8.280 nan 0.000 0.654 154 M N 0.017 119.652 119.600 0.058 0.000 2.528 154 M HA 0.467 4.947 4.480 0.000 0.000 0.318 154 M C -0.162 176.124 176.300 -0.023 0.000 1.195 154 M CA -0.988 54.323 55.300 0.019 0.000 1.000 154 M CB 1.391 33.997 32.600 0.009 0.000 1.615 154 M HN 0.090 nan 8.290 nan 0.000 0.469 155 L N 1.784 122.985 121.223 -0.036 0.000 2.296 155 L HA 0.776 5.116 4.340 0.000 0.000 0.286 155 L C -0.703 176.130 176.870 -0.062 0.000 1.023 155 L CA -0.294 54.511 54.840 -0.059 0.000 0.812 155 L CB 0.734 42.758 42.059 -0.057 0.000 1.223 155 L HN 0.827 nan 8.230 nan 0.000 0.421 156 A N 2.908 125.678 122.820 -0.083 0.000 2.469 156 A HA 1.013 5.333 4.320 0.000 0.000 0.299 156 A C -0.459 177.070 177.584 -0.093 0.000 1.098 156 A CA 0.056 52.048 52.037 -0.075 0.000 0.737 156 A CB 1.822 20.781 19.000 -0.068 0.000 1.312 156 A HN 1.028 nan 8.150 nan 0.000 0.414 157 G N -1.284 107.471 108.800 -0.075 0.000 2.547 157 G HA2 0.825 4.785 3.960 0.000 0.000 0.291 157 G HA3 0.825 4.785 3.960 0.000 0.000 0.291 157 G C -0.107 174.759 174.900 -0.058 0.000 1.471 157 G CA 0.489 45.542 45.100 -0.079 0.000 0.798 157 G HN 2.652 nan 8.290 nan 0.000 0.504 158 G N -0.237 108.530 108.800 -0.055 0.000 2.592 158 G HA2 0.370 4.330 3.960 0.000 0.000 0.684 158 G HA3 0.370 4.330 3.960 0.000 0.000 0.684 158 G C -1.049 173.829 174.900 -0.037 0.000 1.291 158 G CA 0.020 45.095 45.100 -0.041 0.000 0.891 158 G HN 1.821 nan 8.290 nan 0.000 0.544 159 N N 1.224 119.906 118.700 -0.029 0.000 2.609 159 N HA 0.554 5.294 4.740 0.000 0.000 0.268 159 N C -1.792 173.705 175.510 -0.022 0.000 1.106 159 N CA -1.107 51.928 53.050 -0.025 0.000 0.823 159 N CB 1.237 39.711 38.487 -0.022 0.000 1.263 159 N HN 0.690 nan 8.380 nan 0.000 0.533 160 P HA 0.322 nan 4.420 nan 0.000 0.272 160 P C -0.541 176.741 177.300 -0.029 0.000 1.223 160 P CA -0.538 62.547 63.100 -0.025 0.000 0.784 160 P CB 0.710 32.397 31.700 -0.022 0.000 0.923 161 A N 2.704 125.503 122.820 -0.034 0.000 2.440 161 A HA 0.290 4.610 4.320 0.000 0.000 0.251 161 A C 0.230 177.792 177.584 -0.036 0.000 1.089 161 A CA -0.167 51.846 52.037 -0.040 0.000 0.779 161 A CB -0.347 18.623 19.000 -0.049 0.000 1.022 161 A HN 0.623 nan 8.150 nan 0.000 0.492 162 N N 0.846 119.524 118.700 -0.036 0.000 2.262 162 N HA 0.254 4.994 4.740 0.000 0.000 0.295 162 N C -1.181 174.310 175.510 -0.033 0.000 1.161 162 N CA -0.535 52.497 53.050 -0.030 0.000 0.767 162 N CB 1.723 40.195 38.487 -0.025 0.000 1.499 162 N HN 0.710 nan 8.380 nan 0.000 0.476 163 E N 1.330 121.514 120.200 -0.026 0.000 2.265 163 E HA 0.098 4.448 4.350 0.000 0.000 0.272 163 E C 0.729 177.315 176.600 -0.023 0.000 1.067 163 E CA 0.007 56.392 56.400 -0.025 0.000 0.900 163 E CB 0.870 30.561 29.700 -0.015 0.000 1.017 163 E HN 0.444 nan 8.360 nan 0.000 0.431 164 I N 3.614 124.166 120.570 -0.030 0.000 2.339 164 I HA -0.117 4.053 4.170 0.000 0.000 0.245 164 I C 0.862 176.967 176.117 -0.020 0.000 1.096 164 I CA 1.232 62.516 61.300 -0.027 0.000 1.408 164 I CB 0.025 38.004 38.000 -0.035 0.000 1.092 164 I HN 0.468 nan 8.210 nan 0.000 0.423 165 K N -0.286 120.101 120.400 -0.022 0.000 2.642 165 K HA 0.294 4.614 4.320 0.000 0.000 0.290 165 K C -1.197 175.393 176.600 -0.017 0.000 1.006 165 K CA -0.799 55.478 56.287 -0.016 0.000 0.869 165 K CB 1.073 33.561 32.500 -0.020 0.000 1.499 165 K HN -0.148 nan 8.250 nan 0.000 0.403 166 Q N 1.065 120.861 119.800 -0.006 0.000 2.327 166 Q HA 0.192 4.532 4.340 0.000 0.000 0.254 166 Q C 0.662 176.626 176.000 -0.060 0.000 0.952 166 Q CA -0.079 55.727 55.803 0.005 0.000 0.884 166 Q CB 1.153 29.912 28.738 0.035 0.000 1.224 166 Q HN 0.551 nan 8.270 nan 0.000 0.422 167 R N 2.035 122.460 120.500 -0.126 0.000 2.075 167 R HA 0.032 4.372 4.340 0.000 0.000 0.226 167 R C -0.039 175.881 176.300 -0.634 0.000 1.114 167 R CA 1.011 56.842 56.100 -0.447 0.000 0.972 167 R CB 0.280 30.195 30.300 -0.643 0.000 0.869 167 R HN 0.435 nan 8.270 nan 0.000 0.437 168 F N 0.101 120.094 119.950 0.072 0.000 2.679 168 F HA 0.190 4.717 4.527 -0.000 0.000 0.341 168 F C 0.270 176.082 175.800 0.020 0.000 1.095 168 F CA -1.611 56.405 58.000 0.026 0.000 1.004 168 F CB 0.460 39.445 39.000 -0.025 0.000 1.388 168 F HN -0.061 nan 8.300 nan 0.000 0.505 169 D N 0.246 120.782 120.400 0.226 0.000 2.371 169 D HA -0.003 4.637 4.640 0.000 0.000 0.242 169 D C 0.536 176.902 176.300 0.111 0.000 1.218 169 D CA -0.217 53.858 54.000 0.126 0.000 0.945 169 D CB 0.733 41.589 40.800 0.092 0.000 1.137 169 D HN 0.359 nan 8.370 nan 0.000 0.464 170 Q N -0.004 119.843 119.800 0.078 0.000 2.096 170 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 170 Q C 1.421 177.446 176.000 0.041 0.000 0.982 170 Q CA 1.471 57.313 55.803 0.065 0.000 0.850 170 Q CB -0.331 28.440 28.738 0.054 0.000 0.901 170 Q HN 0.535 nan 8.270 nan 0.000 0.422 171 D N -0.664 119.754 120.400 0.030 0.000 2.097 171 D HA -0.092 4.548 4.640 0.000 0.000 0.197 171 D C 1.810 178.090 176.300 -0.034 0.000 0.984 171 D CA 1.537 55.540 54.000 0.005 0.000 0.826 171 D CB -0.269 40.542 40.800 0.019 0.000 0.973 171 D HN 0.237 nan 8.370 nan 0.000 0.460 172 T N 1.163 115.690 114.554 -0.044 0.000 2.759 172 T HA -0.104 4.246 4.350 0.000 0.000 0.269 172 T C 2.231 176.797 174.700 -0.222 0.000 1.042 172 T CA 0.672 62.683 62.100 -0.148 0.000 1.140 172 T CB -0.164 68.588 68.868 -0.194 0.000 0.864 172 T HN 0.167 nan 8.240 nan 0.000 0.455 173 I N 1.270 121.758 120.570 -0.137 0.000 2.286 173 I HA -0.132 4.038 4.170 0.000 0.000 0.245 173 I C 2.253 178.334 176.117 -0.060 0.000 1.104 173 I CA 1.240 62.434 61.300 -0.175 0.000 1.397 173 I CB -0.407 37.615 38.000 0.037 0.000 1.072 173 I HN 0.284 nan 8.210 nan 0.000 0.417 174 N N 0.076 118.768 118.700 -0.013 0.000 2.244 174 N HA -0.197 4.543 4.740 0.000 0.000 0.183 174 N C 1.866 177.360 175.510 -0.026 0.000 1.016 174 N CA 0.723 53.778 53.050 0.009 0.000 0.866 174 N CB -0.024 38.468 38.487 0.009 0.000 0.980 174 N HN 0.365 nan 8.380 nan 0.000 0.430 175 Q N 0.637 120.395 119.800 -0.070 0.000 2.046 175 Q HA -0.041 4.299 4.340 0.000 0.000 0.200 175 Q C 2.035 177.982 176.000 -0.089 0.000 0.975 175 Q CA 0.970 56.716 55.803 -0.094 0.000 0.836 175 Q CB 0.042 28.707 28.738 -0.122 0.000 0.896 175 Q HN 0.373 nan 8.270 nan 0.000 0.428 176 L N 0.155 121.311 121.223 -0.113 0.000 2.017 176 L HA -0.211 4.129 4.340 0.000 0.000 0.208 176 L C 2.154 179.033 176.870 0.014 0.000 1.073 176 L CA 0.949 55.741 54.840 -0.080 0.000 0.745 176 L CB -0.359 41.592 42.059 -0.180 0.000 0.894 176 L HN 0.289 nan 8.230 nan 0.000 0.432 177 L N -0.644 120.651 121.223 0.120 0.000 2.353 177 L HA -0.222 4.118 4.340 0.000 0.000 0.220 177 L C 1.634 178.544 176.870 0.067 0.000 1.133 177 L CA 0.950 55.913 54.840 0.204 0.000 0.798 177 L CB -0.472 41.712 42.059 0.209 0.000 0.922 177 L HN 0.323 nan 8.230 nan 0.000 0.445 178 D N 0.039 120.433 120.400 -0.009 0.000 2.214 178 D HA -0.037 4.603 4.640 0.000 0.000 0.217 178 D C 2.244 178.496 176.300 -0.080 0.000 0.973 178 D CA 0.584 54.564 54.000 -0.033 0.000 0.880 178 D CB 0.150 40.926 40.800 -0.039 0.000 1.031 178 D HN 0.076 nan 8.370 nan 0.000 0.468 179 I N 0.800 121.310 120.570 -0.101 0.000 2.236 179 I HA -0.267 3.903 4.170 0.000 0.000 0.249 179 I C 0.293 176.222 176.117 -0.313 0.000 1.102 179 I CA 0.969 62.222 61.300 -0.079 0.000 1.365 179 I CB -0.369 37.605 38.000 -0.043 0.000 1.051 179 I HN 0.079 nan 8.210 nan 0.000 0.420 180 K N 1.264 121.242 120.400 -0.704 0.000 3.730 180 K HA -0.217 4.103 4.320 0.000 0.000 0.276 180 K C 0.789 176.372 176.600 -1.694 0.000 0.904 180 K CA 0.494 55.892 56.287 -1.482 0.000 0.741 180 K CB -1.196 30.848 32.500 -0.760 0.000 1.542 180 K HN 0.704 nan 8.250 nan 0.000 0.446 181 W N 0.111 120.344 121.300 -1.778 0.000 2.392 181 W HA -0.209 4.451 4.660 -0.000 0.000 0.279 181 W C 1.078 176.877 176.519 -1.200 0.000 1.225 181 W CA 1.207 57.255 57.345 -2.161 0.000 1.233 181 W CB -1.128 27.305 29.460 -1.713 0.000 1.122 181 W HN 0.586 nan 8.180 nan 0.000 0.561 182 W N 1.862 122.437 121.300 -1.208 0.000 2.538 182 W HA 0.024 4.684 4.660 -0.000 0.000 0.254 182 W C 1.080 177.529 176.519 -0.118 0.000 1.249 182 W CA 0.899 57.835 57.345 -0.682 0.000 1.253 182 W CB -1.741 27.284 29.460 -0.725 0.000 1.130 182 W HN -0.239 nan 8.180 nan 0.000 0.618 183 N N -0.688 117.859 118.700 -0.255 0.000 2.280 183 N HA -0.003 4.737 4.740 0.000 0.000 0.192 183 N C -0.159 175.487 175.510 0.226 0.000 1.109 183 N CA 0.012 53.093 53.050 0.051 0.000 0.855 183 N CB -0.266 38.217 38.487 -0.006 0.000 0.974 183 N HN 0.010 nan 8.380 nan 0.000 0.482 184 W N 2.018 123.359 121.300 0.069 0.000 2.184 184 W HA 0.342 5.002 4.660 -0.000 0.000 0.338 184 W C -1.885 174.707 176.519 0.121 0.000 1.257 184 W CA -2.558 54.832 57.345 0.076 0.000 1.243 184 W CB -0.957 28.546 29.460 0.071 0.000 1.122 184 W HN -0.098 nan 8.180 nan 0.000 0.585 185 P HA -0.061 nan 4.420 nan 0.000 0.269 185 P C 1.211 178.655 177.300 0.241 0.000 1.209 185 P CA -0.215 63.018 63.100 0.221 0.000 0.776 185 P CB 0.668 32.447 31.700 0.131 0.000 0.876 186 I N 2.287 122.995 120.570 0.230 0.000 2.181 186 I HA -0.309 3.861 4.170 0.000 0.000 0.247 186 I C 1.462 177.673 176.117 0.157 0.000 1.081 186 I CA 1.784 63.213 61.300 0.215 0.000 1.340 186 I CB -0.743 37.387 38.000 0.216 0.000 1.036 186 I HN 0.387 nan 8.210 nan 0.000 0.417 187 D N -0.164 120.309 120.400 0.122 0.000 2.144 187 D HA -0.167 4.473 4.640 0.000 0.000 0.199 187 D C 2.198 178.541 176.300 0.071 0.000 0.984 187 D CA 1.483 55.531 54.000 0.081 0.000 0.834 187 D CB -0.081 40.752 40.800 0.055 0.000 0.955 187 D HN 0.362 nan 8.370 nan 0.000 0.465 188 I N 0.558 121.182 120.570 0.091 0.000 2.617 188 I HA -0.106 4.064 4.170 0.000 0.000 0.256 188 I C 2.358 178.582 176.117 0.179 0.000 1.167 188 I CA 0.378 61.714 61.300 0.060 0.000 1.469 188 I CB 0.016 37.984 38.000 -0.053 0.000 1.098 188 I HN -0.069 nan 8.210 nan 0.000 0.436 189 I N 0.327 121.051 120.570 0.256 0.000 2.233 189 I HA -0.244 3.926 4.170 0.000 0.000 0.243 189 I C 2.123 178.283 176.117 0.072 0.000 1.093 189 I CA 0.956 62.395 61.300 0.232 0.000 1.380 189 I CB -0.385 37.736 38.000 0.203 0.000 1.067 189 I HN 0.227 nan 8.210 nan 0.000 0.413 190 N N 0.831 119.565 118.700 0.058 0.000 2.192 190 N HA -0.233 4.507 4.740 0.000 0.000 0.188 190 N C 1.591 177.104 175.510 0.004 0.000 1.013 190 N CA 1.334 54.395 53.050 0.019 0.000 0.863 190 N CB -0.214 38.294 38.487 0.035 0.000 0.990 190 N HN 0.457 nan 8.380 nan 0.000 0.430 191 E N -0.296 119.914 120.200 0.018 0.000 2.427 191 E HA 0.065 4.415 4.350 0.000 0.000 0.196 191 E C 0.300 176.895 176.600 -0.008 0.000 1.028 191 E CA 0.355 56.755 56.400 0.001 0.000 0.864 191 E CB 0.190 29.887 29.700 -0.005 0.000 0.813 191 E HN 0.400 nan 8.360 nan 0.000 0.514 192 N N -0.328 118.370 118.700 -0.003 0.000 2.143 192 N HA 0.127 4.867 4.740 0.000 0.000 0.229 192 N C 1.256 176.693 175.510 -0.121 0.000 1.294 192 N CA 0.007 53.041 53.050 -0.028 0.000 0.883 192 N CB 0.756 39.282 38.487 0.065 0.000 1.148 192 N HN 0.081 nan 8.380 nan 0.000 0.511 193 I N 2.392 122.876 120.570 -0.144 0.000 2.143 193 I HA -0.374 3.796 4.170 0.000 0.000 0.245 193 I C 2.374 178.364 176.117 -0.212 0.000 1.068 193 I CA 1.906 63.071 61.300 -0.226 0.000 1.326 193 I CB -0.123 37.779 38.000 -0.163 0.000 1.028 193 I HN 0.176 nan 8.210 nan 0.000 0.412 194 D N 0.865 121.183 120.400 -0.137 0.000 2.144 194 D HA -0.236 4.404 4.640 0.000 0.000 0.199 194 D C 1.919 178.145 176.300 -0.124 0.000 0.984 194 D CA 1.466 55.399 54.000 -0.113 0.000 0.834 194 D CB -0.409 40.347 40.800 -0.074 0.000 0.955 194 D HN 0.306 nan 8.370 nan 0.000 0.465 195 K N -0.326 119.998 120.400 -0.127 0.000 2.228 195 K HA 0.160 4.480 4.320 0.000 0.000 0.202 195 K C 2.277 178.759 176.600 -0.196 0.000 1.051 195 K CA 0.329 56.544 56.287 -0.120 0.000 0.960 195 K CB 0.139 32.595 32.500 -0.073 0.000 0.743 195 K HN 0.179 nan 8.250 nan 0.000 0.458 196 I N 0.637 121.018 120.570 -0.316 0.000 2.617 196 I HA -0.182 3.988 4.170 0.000 0.000 0.256 196 I C 1.786 177.650 176.117 -0.421 0.000 1.167 196 I CA 0.717 61.682 61.300 -0.558 0.000 1.469 196 I CB 0.088 37.467 38.000 -1.035 0.000 1.098 196 I HN 0.103 nan 8.210 nan 0.000 0.436 197 L N 0.795 121.843 121.223 -0.290 0.000 2.156 197 L HA -0.152 4.188 4.340 0.000 0.000 0.208 197 L C 1.391 178.203 176.870 -0.096 0.000 1.095 197 L CA 1.127 55.860 54.840 -0.177 0.000 0.770 197 L CB -0.316 41.658 42.059 -0.141 0.000 0.914 197 L HN 0.409 nan 8.230 nan 0.000 0.439 198 D N -3.420 116.921 120.400 -0.100 0.000 2.462 198 D HA -0.019 4.621 4.640 0.000 0.000 0.221 198 D C 0.624 176.878 176.300 -0.076 0.000 1.173 198 D CA -0.258 53.710 54.000 -0.054 0.000 0.831 198 D CB -0.113 40.661 40.800 -0.042 0.000 1.001 198 D HN -0.050 nan 8.370 nan 0.000 0.499 199 N N -0.308 118.315 118.700 -0.129 0.000 2.815 199 N HA -0.246 4.494 4.740 0.000 0.000 0.247 199 N C 0.781 176.202 175.510 -0.148 0.000 1.030 199 N CA 1.230 54.170 53.050 -0.184 0.000 0.881 199 N CB -1.676 36.650 38.487 -0.268 0.000 1.134 199 N HN 0.409 nan 8.380 nan 0.000 0.582 200 S N -0.984 114.655 115.700 -0.101 0.000 2.607 200 S HA 0.067 4.537 4.470 0.000 0.000 0.224 200 S C 1.658 176.229 174.600 -0.048 0.000 0.969 200 S CA 0.465 58.628 58.200 -0.061 0.000 0.927 200 S CB -0.101 63.075 63.200 -0.040 0.000 0.772 200 S HN 0.431 nan 8.310 nan 0.000 0.533 201 I N 0.696 121.220 120.570 -0.077 0.000 2.916 201 I HA 0.058 4.228 4.170 0.000 0.000 0.267 201 I C 1.605 177.727 176.117 0.009 0.000 1.263 201 I CA 0.826 62.109 61.300 -0.027 0.000 1.471 201 I CB -0.093 37.860 38.000 -0.079 0.000 1.089 201 I HN 0.293 nan 8.210 nan 0.000 0.468 202 I N 0.122 120.671 120.570 -0.035 0.000 2.406 202 I HA -0.190 3.980 4.170 0.000 0.000 0.249 202 I C 2.521 178.640 176.117 0.005 0.000 1.122 202 I CA 0.977 62.255 61.300 -0.037 0.000 1.431 202 I CB -0.262 37.688 38.000 -0.083 0.000 1.087 202 I HN 0.148 nan 8.210 nan 0.000 0.424 203 R N 0.846 121.378 120.500 0.053 0.000 2.115 203 R HA -0.110 4.230 4.340 0.000 0.000 0.226 203 R C 2.040 178.416 176.300 0.127 0.000 1.100 203 R CA 1.135 57.323 56.100 0.147 0.000 0.980 203 R CB -0.067 30.314 30.300 0.135 0.000 0.875 203 R HN 0.245 nan 8.270 nan 0.000 0.445 204 E N 0.517 120.758 120.200 0.068 0.000 2.028 204 E HA -0.159 4.191 4.350 0.000 0.000 0.191 204 E C 2.302 178.924 176.600 0.037 0.000 0.988 204 E CA 1.707 58.136 56.400 0.049 0.000 0.799 204 E CB -0.827 28.889 29.700 0.027 0.000 0.755 204 E HN 0.430 nan 8.360 nan 0.000 0.447 205 V N 2.655 122.590 119.914 0.034 0.000 2.232 205 V HA -0.180 3.940 4.120 0.000 0.000 0.239 205 V C 3.017 179.086 176.094 -0.041 0.000 1.040 205 V CA 3.348 65.652 62.300 0.007 0.000 0.996 205 V CB -1.493 30.377 31.823 0.078 0.000 0.638 205 V HN 0.164 nan 8.190 nan 0.000 0.453 206 I N -0.949 119.561 120.570 -0.100 0.000 2.091 206 I HA -0.215 3.955 4.170 0.000 0.000 0.240 206 I C 1.697 177.605 176.117 -0.349 0.000 1.046 206 I CA 2.437 63.559 61.300 -0.298 0.000 1.306 206 I CB -1.280 36.467 38.000 -0.422 0.000 1.018 206 I HN 0.660 nan 8.210 nan 0.000 0.404 207 W N 0.000 121.294 121.300 -0.011 0.000 2.388 207 W HA 0.000 4.660 4.660 0.000 0.000 0.303 207 W CA 0.000 57.337 57.345 -0.014 0.000 1.226 207 W CB 0.000 29.451 29.460 -0.016 0.000 1.126 207 W HN 0.000 nan 8.180 nan 0.000 0.535