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 1epf_1_B DATA FIRST_RESID -1 DATA SEQUENCE RVLQVDIVPS QGEISVGESK FFLcQVAGDA KDKDISWFSP NGEKLSPNQQ DATA SEQUENCE RISVVWNDDD SSTLTIYNAN IDDAGIYKcV VTAEDGTQSE ATVNVKIFQK DATA SEQUENCE LMFKNAPTPQ EFKEGEDAVI VcDVVSSLPP TIIWKHKGRD VILKKDVRFI DATA SEQUENCE VLSNNYLQIR GIKKTDEGTY RcEGRILARG EINFKDIQVI V 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.301 176.300 0.002 0.000 0.893 -1 R CA 0.000 56.102 56.100 0.003 0.000 0.921 -1 R CB 0.000 30.302 30.300 0.004 0.000 0.687 0 V N 5.279 125.194 119.914 0.000 0.000 2.508 0 V HA 0.107 4.227 4.120 0.000 0.000 0.281 0 V C 0.537 176.630 176.094 -0.002 0.000 1.041 0 V CA -0.276 62.023 62.300 -0.001 0.000 1.016 0 V CB 0.974 32.796 31.823 -0.002 0.000 0.984 0 V HN 0.585 nan 8.190 nan 0.000 0.478 1 L N 6.903 128.125 121.223 -0.002 0.000 2.601 1 L HA 0.182 4.522 4.340 0.000 0.000 0.277 1 L C 0.131 176.996 176.870 -0.007 0.000 1.219 1 L CA 0.920 55.758 54.840 -0.003 0.000 0.915 1 L CB 0.077 42.134 42.059 -0.002 0.000 1.160 1 L HN 0.910 nan 8.230 nan 0.000 0.494 2 Q N 4.083 123.879 119.800 -0.008 0.000 2.416 2 Q HA 0.746 5.086 4.340 0.000 0.000 0.281 2 Q C -2.034 173.957 176.000 -0.015 0.000 1.067 2 Q CA -1.021 54.775 55.803 -0.011 0.000 0.809 2 Q CB 2.191 30.925 28.738 -0.007 0.000 1.418 2 Q HN 0.493 nan 8.270 nan 0.000 0.411 3 V N 1.570 121.470 119.914 -0.022 0.000 2.841 3 V HA 0.618 4.738 4.120 0.000 0.000 0.310 3 V C -1.862 174.218 176.094 -0.024 0.000 1.090 3 V CA -0.236 62.045 62.300 -0.032 0.000 0.930 3 V CB 2.208 33.995 31.823 -0.059 0.000 1.014 3 V HN 1.015 nan 8.190 nan 0.000 0.425 4 D N 4.820 125.213 120.400 -0.012 0.000 2.596 4 D HA 0.538 5.178 4.640 0.000 0.000 0.234 4 D C -1.169 175.156 176.300 0.042 0.000 1.181 4 D CA -0.225 53.782 54.000 0.012 0.000 0.856 4 D CB 2.829 43.642 40.800 0.022 0.000 1.498 4 D HN 0.434 nan 8.370 nan 0.000 0.446 5 I N 1.095 121.713 120.570 0.081 0.000 2.465 5 I HA 0.361 4.531 4.170 0.000 0.000 0.291 5 I C -0.651 175.571 176.117 0.176 0.000 1.014 5 I CA -0.906 60.497 61.300 0.172 0.000 1.093 5 I CB 2.229 40.368 38.000 0.232 0.000 1.267 5 I HN -0.067 nan 8.210 nan 0.000 0.431 6 V N 7.252 127.281 119.914 0.192 0.000 2.483 6 V HA 0.367 4.487 4.120 0.000 0.000 0.297 6 V C -2.359 173.786 176.094 0.084 0.000 1.027 6 V CA -1.772 60.602 62.300 0.123 0.000 0.855 6 V CB 1.886 33.757 31.823 0.080 0.000 0.995 6 V HN 0.548 nan 8.190 nan 0.000 0.424 7 P HA 0.120 nan 4.420 nan 0.000 0.269 7 P C 0.873 178.277 177.300 0.174 0.000 1.215 7 P CA -0.084 63.027 63.100 0.019 0.000 0.780 7 P CB 0.624 32.259 31.700 -0.109 0.000 0.898 8 S N 0.430 116.201 115.700 0.117 0.000 2.547 8 S HA -0.068 4.402 4.470 0.000 0.000 0.235 8 S C 0.623 175.303 174.600 0.134 0.000 0.980 8 S CA 0.356 58.628 58.200 0.121 0.000 0.941 8 S CB -0.609 62.632 63.200 0.069 0.000 0.763 8 S HN 0.613 nan 8.310 nan 0.000 0.532 9 Q N -0.617 119.286 119.800 0.171 0.000 2.738 9 Q HA 0.688 5.028 4.340 0.000 0.000 0.301 9 Q C -0.841 175.322 176.000 0.273 0.000 0.901 9 Q CA -0.563 55.340 55.803 0.165 0.000 0.756 9 Q CB 0.942 29.731 28.738 0.085 0.000 1.463 9 Q HN 0.373 nan 8.270 nan 0.000 0.432 10 G N -0.151 108.796 108.800 0.244 0.000 2.632 10 G HA2 0.493 4.453 3.960 0.000 0.000 0.292 10 G HA3 0.493 4.453 3.960 0.000 0.000 0.292 10 G C -2.008 172.984 174.900 0.154 0.000 1.465 10 G CA -0.517 44.739 45.100 0.259 0.000 0.824 10 G HN 0.663 nan 8.290 nan 0.000 0.509 11 E N 0.557 120.810 120.200 0.089 0.000 2.265 11 E HA 0.553 4.903 4.350 0.000 0.000 0.262 11 E C -0.888 175.748 176.600 0.060 0.000 0.889 11 E CA -0.675 55.767 56.400 0.070 0.000 0.789 11 E CB 1.465 31.178 29.700 0.022 0.000 1.221 11 E HN 0.444 nan 8.360 nan 0.000 0.414 12 I N 2.649 123.273 120.570 0.090 0.000 2.377 12 I HA 0.303 4.473 4.170 0.000 0.000 0.293 12 I C 0.107 176.295 176.117 0.118 0.000 0.987 12 I CA -0.875 60.468 61.300 0.072 0.000 1.185 12 I CB 2.013 40.050 38.000 0.062 0.000 1.341 12 I HN 0.374 nan 8.210 nan 0.000 0.455 13 S N 4.112 119.885 115.700 0.123 0.000 2.565 13 S HA 0.225 4.695 4.470 0.000 0.000 0.276 13 S C 0.140 174.796 174.600 0.094 0.000 1.326 13 S CA -0.685 57.622 58.200 0.179 0.000 1.045 13 S CB 1.269 64.584 63.200 0.191 0.000 0.918 13 S HN 0.335 nan 8.310 nan 0.000 0.505 14 V N 3.235 123.183 119.914 0.056 0.000 2.625 14 V HA 0.211 4.331 4.120 0.000 0.000 0.305 14 V C 1.588 177.701 176.094 0.031 0.000 1.055 14 V CA 1.614 63.928 62.300 0.023 0.000 1.209 14 V CB -0.379 31.430 31.823 -0.023 0.000 0.877 14 V HN 1.284 nan 8.190 nan 0.000 0.489 15 G N 3.392 112.215 108.800 0.038 0.000 2.225 15 G HA2 -0.212 3.748 3.960 0.000 0.000 0.254 15 G HA3 -0.212 3.748 3.960 0.000 0.000 0.254 15 G C 0.118 175.050 174.900 0.054 0.000 0.988 15 G CA 0.370 45.495 45.100 0.042 0.000 0.625 15 G HN 0.667 nan 8.290 nan 0.000 0.527 16 E N -0.135 120.098 120.200 0.055 0.000 2.284 16 E HA 0.728 5.078 4.350 0.000 0.000 0.255 16 E C -0.376 176.256 176.600 0.053 0.000 1.052 16 E CA -0.316 56.117 56.400 0.054 0.000 0.904 16 E CB 1.361 31.085 29.700 0.041 0.000 1.217 16 E HN 0.193 nan 8.360 nan 0.000 0.438 17 S N 0.071 115.792 115.700 0.036 0.000 2.549 17 S HA 0.520 4.991 4.470 0.000 0.000 0.280 17 S C -0.906 173.636 174.600 -0.096 0.000 1.109 17 S CA -0.920 57.272 58.200 -0.012 0.000 0.905 17 S CB 1.620 64.860 63.200 0.068 0.000 1.081 17 S HN 0.276 nan 8.310 nan 0.000 0.477 18 K N 1.093 121.387 120.400 -0.177 0.000 2.532 18 K HA 0.606 4.926 4.320 0.000 0.000 0.265 18 K C -1.595 174.794 176.600 -0.351 0.000 0.948 18 K CA -0.764 55.325 56.287 -0.330 0.000 0.842 18 K CB 1.945 34.206 32.500 -0.398 0.000 1.392 18 K HN 0.633 nan 8.250 nan 0.000 0.436 19 F N -0.769 118.853 119.950 -0.545 0.000 2.593 19 F HA 0.777 5.304 4.527 0.000 0.000 0.320 19 F C -1.194 174.185 175.800 -0.702 0.000 1.060 19 F CA -1.171 56.556 58.000 -0.454 0.000 0.940 19 F CB 0.921 39.734 39.000 -0.311 0.000 1.268 19 F HN 0.235 nan 8.300 nan 0.000 0.475 20 F N 2.380 122.336 119.950 0.010 0.000 2.561 20 F HA 0.539 5.066 4.527 0.000 0.000 0.313 20 F C -0.979 174.946 175.800 0.208 0.000 1.126 20 F CA -0.900 57.122 58.000 0.038 0.000 0.918 20 F CB 2.057 41.037 39.000 -0.034 0.000 1.199 20 F HN 0.589 nan 8.300 nan 0.000 0.444 21 L N 4.110 125.573 121.223 0.400 0.000 2.264 21 L HA 0.562 4.902 4.340 0.000 0.000 0.289 21 L C -0.671 176.426 176.870 0.378 0.000 1.044 21 L CA -0.340 54.713 54.840 0.355 0.000 0.807 21 L CB 0.916 43.109 42.059 0.224 0.000 1.192 21 L HN 0.844 nan 8.230 nan 0.000 0.425 22 c N 5.505 124.365 118.600 0.434 0.000 2.281 22 c HA 0.583 5.153 4.570 0.000 0.000 0.336 22 c C -0.001 174.143 174.090 0.089 0.000 1.217 22 c CA -0.444 56.002 56.329 0.195 0.000 1.730 22 c CB -0.191 42.297 42.510 -0.037 0.000 2.338 22 c HN 0.896 nan 8.230 nan 0.000 0.521 23 Q N 4.440 124.271 119.800 0.051 0.000 2.307 23 Q HA 0.673 5.013 4.340 0.000 0.000 0.262 23 Q C -1.025 174.973 176.000 -0.004 0.000 0.961 23 Q CA -0.246 55.569 55.803 0.020 0.000 0.882 23 Q CB 1.593 30.348 28.738 0.029 0.000 1.264 23 Q HN 0.687 nan 8.270 nan 0.000 0.446 24 V N 2.352 122.259 119.914 -0.012 0.000 2.630 24 V HA 0.900 5.020 4.120 0.000 0.000 0.305 24 V C -0.535 175.555 176.094 -0.007 0.000 1.046 24 V CA -0.576 61.717 62.300 -0.012 0.000 0.934 24 V CB 1.709 33.527 31.823 -0.010 0.000 1.003 24 V HN 0.856 nan 8.190 nan 0.000 0.451 25 A N 2.641 125.458 122.820 -0.004 0.000 2.545 25 A HA 0.858 5.178 4.320 0.000 0.000 0.300 25 A C 0.130 177.715 177.584 0.001 0.000 1.252 25 A CA 0.269 52.305 52.037 -0.001 0.000 0.753 25 A CB 0.811 19.810 19.000 -0.001 0.000 1.144 25 A HN 1.104 nan 8.150 nan 0.000 0.457 26 G N 1.233 110.035 108.800 0.005 0.000 3.187 26 G HA2 0.565 4.525 3.960 0.000 0.000 0.175 26 G HA3 0.565 4.525 3.960 0.000 0.000 0.175 26 G C -0.517 174.389 174.900 0.010 0.000 1.112 26 G CA 0.193 45.298 45.100 0.007 0.000 0.821 26 G HN 0.679 nan 8.290 nan 0.000 0.636 27 D N -0.254 120.154 120.400 0.015 0.000 2.414 27 D HA 0.480 5.120 4.640 0.000 0.000 0.259 27 D C 0.811 177.124 176.300 0.020 0.000 1.269 27 D CA 0.238 54.248 54.000 0.016 0.000 1.028 27 D CB 0.910 41.720 40.800 0.018 0.000 1.093 27 D HN 0.574 nan 8.370 nan 0.000 0.545 28 A N -0.897 121.936 122.820 0.022 0.000 2.462 28 A HA 0.147 4.467 4.320 0.000 0.000 0.261 28 A C 0.524 178.129 177.584 0.035 0.000 1.323 28 A CA -0.266 51.786 52.037 0.025 0.000 0.913 28 A CB -0.541 18.472 19.000 0.021 0.000 1.028 28 A HN 0.363 nan 8.150 nan 0.000 0.511 29 K N -0.107 120.316 120.400 0.038 0.000 2.583 29 K HA 0.410 4.730 4.320 0.000 0.000 0.263 29 K C -1.079 175.562 176.600 0.068 0.000 1.038 29 K CA -0.781 55.534 56.287 0.047 0.000 1.031 29 K CB 0.356 32.879 32.500 0.037 0.000 1.399 29 K HN 0.194 nan 8.250 nan 0.000 0.531 30 D N 0.729 121.171 120.400 0.071 0.000 2.283 30 D HA 0.211 4.851 4.640 0.000 0.000 0.248 30 D C -0.564 175.788 176.300 0.087 0.000 1.072 30 D CA -0.025 54.033 54.000 0.098 0.000 0.929 30 D CB 0.902 41.747 40.800 0.075 0.000 1.182 30 D HN 0.227 nan 8.370 nan 0.000 0.433 31 K N 0.251 120.721 120.400 0.117 0.000 2.507 31 K HA 0.442 4.762 4.320 0.000 0.000 0.284 31 K C -1.507 175.166 176.600 0.121 0.000 1.038 31 K CA -1.036 55.308 56.287 0.096 0.000 0.903 31 K CB 1.504 34.053 32.500 0.082 0.000 1.531 31 K HN 0.291 nan 8.250 nan 0.000 0.430 32 D N 1.277 121.734 120.400 0.095 0.000 2.308 32 D HA 0.402 5.042 4.640 0.000 0.000 0.242 32 D C -1.036 175.325 176.300 0.102 0.000 1.059 32 D CA -0.408 53.653 54.000 0.102 0.000 0.830 32 D CB 1.077 41.919 40.800 0.070 0.000 1.161 32 D HN 0.446 nan 8.370 nan 0.000 0.494 33 I N 2.440 123.091 120.570 0.135 0.000 2.410 33 I HA 0.205 4.375 4.170 0.000 0.000 0.286 33 I C -0.229 175.938 176.117 0.083 0.000 1.009 33 I CA -0.517 60.833 61.300 0.083 0.000 1.111 33 I CB 1.860 39.918 38.000 0.096 0.000 1.262 33 I HN 0.125 nan 8.210 nan 0.000 0.443 34 S N 4.410 120.123 115.700 0.021 0.000 2.521 34 S HA 0.526 4.996 4.470 0.000 0.000 0.295 34 S C -1.305 173.238 174.600 -0.094 0.000 1.098 34 S CA -0.611 57.573 58.200 -0.027 0.000 0.999 34 S CB 1.380 64.526 63.200 -0.090 0.000 1.034 34 S HN 0.386 nan 8.310 nan 0.000 0.483 35 W N 1.999 123.202 121.300 -0.162 0.000 2.512 35 W HA 0.691 5.351 4.660 0.000 0.000 0.335 35 W C -0.967 175.366 176.519 -0.310 0.000 1.088 35 W CA -0.481 56.840 57.345 -0.040 0.000 1.236 35 W CB 0.848 30.336 29.460 0.047 0.000 1.307 35 W HN 0.464 nan 8.180 nan 0.000 0.567 36 F N 1.420 121.573 119.950 0.338 0.000 2.556 36 F HA 0.399 4.926 4.527 0.000 0.000 0.314 36 F C 0.512 176.382 175.800 0.116 0.000 1.106 36 F CA -1.209 56.894 58.000 0.172 0.000 0.911 36 F CB 1.375 40.419 39.000 0.072 0.000 1.190 36 F HN 0.203 nan 8.300 nan 0.000 0.448 37 S N 1.683 117.461 115.700 0.130 0.000 2.624 37 S HA 0.323 4.793 4.470 0.000 0.000 0.263 37 S C -2.108 172.328 174.600 -0.275 0.000 1.287 37 S CA -1.098 56.963 58.200 -0.232 0.000 0.990 37 S CB 1.036 64.151 63.200 -0.141 0.000 0.950 37 S HN 0.394 nan 8.310 nan 0.000 0.561 38 P HA -0.180 nan 4.420 nan 0.000 0.217 38 P C 0.853 178.077 177.300 -0.126 0.000 1.148 38 P CA 1.508 64.438 63.100 -0.284 0.000 0.834 38 P CB -0.318 31.208 31.700 -0.289 0.000 0.783 39 N N -1.444 117.200 118.700 -0.094 0.000 2.521 39 N HA 0.029 4.769 4.740 0.000 0.000 0.188 39 N C 1.220 176.726 175.510 -0.008 0.000 1.146 39 N CA 1.083 54.110 53.050 -0.039 0.000 0.893 39 N CB -1.175 37.299 38.487 -0.022 0.000 0.975 39 N HN 0.201 nan 8.380 nan 0.000 0.451 40 G N -0.762 108.043 108.800 0.009 0.000 2.157 40 G HA2 -0.313 3.647 3.960 0.000 0.000 0.248 40 G HA3 -0.313 3.647 3.960 0.000 0.000 0.248 40 G C -0.340 174.659 174.900 0.165 0.000 0.979 40 G CA 0.240 45.366 45.100 0.042 0.000 0.650 40 G HN 0.622 nan 8.290 nan 0.000 0.529 41 E N 0.406 120.710 120.200 0.174 0.000 2.231 41 E HA 0.594 4.944 4.350 0.000 0.000 0.277 41 E C 0.553 177.289 176.600 0.228 0.000 0.999 41 E CA -0.828 55.692 56.400 0.201 0.000 0.827 41 E CB 0.596 30.350 29.700 0.091 0.000 1.101 41 E HN 0.288 nan 8.360 nan 0.000 0.393 42 K N 3.692 124.165 120.400 0.122 0.000 2.382 42 K HA 0.143 4.463 4.320 0.000 0.000 0.275 42 K C -0.822 175.694 176.600 -0.140 0.000 1.009 42 K CA -0.211 55.898 56.287 -0.298 0.000 0.970 42 K CB 0.394 32.688 32.500 -0.343 0.000 0.934 42 K HN 0.509 nan 8.250 nan 0.000 0.479 43 L N 3.453 124.588 121.223 -0.147 0.000 2.275 43 L HA 0.206 4.546 4.340 0.000 0.000 0.288 43 L C -0.046 176.813 176.870 -0.018 0.000 1.046 43 L CA -0.628 54.201 54.840 -0.018 0.000 0.805 43 L CB 1.760 43.856 42.059 0.062 0.000 1.193 43 L HN 0.671 nan 8.230 nan 0.000 0.426 44 S N 4.655 120.355 115.700 -0.000 0.000 2.549 44 S HA 0.258 4.728 4.470 0.000 0.000 0.279 44 S C -2.054 172.563 174.600 0.028 0.000 1.321 44 S CA -0.869 57.335 58.200 0.008 0.000 1.054 44 S CB 0.567 63.773 63.200 0.009 0.000 0.899 44 S HN 0.446 nan 8.310 nan 0.000 0.497 45 P HA 0.200 nan 4.420 nan 0.000 0.274 45 P C -0.495 176.833 177.300 0.047 0.000 1.237 45 P CA -0.291 62.844 63.100 0.059 0.000 0.793 45 P CB 0.296 32.042 31.700 0.077 0.000 0.977 46 N N -1.875 116.859 118.700 0.056 0.000 2.741 46 N HA -0.127 4.613 4.740 0.000 0.000 0.250 46 N C -0.144 175.389 175.510 0.038 0.000 1.115 46 N CA 0.900 53.979 53.050 0.048 0.000 0.724 46 N CB -1.238 37.273 38.487 0.040 0.000 1.090 46 N HN 0.562 nan 8.380 nan 0.000 0.558 47 Q N 0.264 120.089 119.800 0.042 0.000 2.260 47 Q HA 0.255 4.595 4.340 0.000 0.000 0.238 47 Q C 1.500 177.529 176.000 0.048 0.000 0.948 47 Q CA -0.287 55.538 55.803 0.037 0.000 0.895 47 Q CB 0.793 29.555 28.738 0.040 0.000 1.218 47 Q HN 0.169 nan 8.270 nan 0.000 0.470 48 Q N 0.615 120.431 119.800 0.028 0.000 2.269 48 Q HA -0.012 4.328 4.340 0.000 0.000 0.201 48 Q C 1.516 177.541 176.000 0.041 0.000 0.946 48 Q CA 0.990 56.794 55.803 0.003 0.000 0.877 48 Q CB 0.304 29.014 28.738 -0.048 0.000 0.963 48 Q HN 0.518 nan 8.270 nan 0.000 0.472 49 R N -0.421 120.135 120.500 0.093 0.000 2.087 49 R HA 0.128 4.468 4.340 0.000 0.000 0.213 49 R C 0.213 176.651 176.300 0.230 0.000 1.137 49 R CA 0.219 56.422 56.100 0.172 0.000 1.022 49 R CB 0.626 30.988 30.300 0.103 0.000 0.920 49 R HN 0.011 nan 8.270 nan 0.000 0.451 50 I N 2.257 122.904 120.570 0.129 0.000 2.313 50 I HA 0.136 4.306 4.170 0.000 0.000 0.286 50 I C -0.259 175.893 176.117 0.059 0.000 1.091 50 I CA 0.052 61.399 61.300 0.079 0.000 1.216 50 I CB 0.640 38.690 38.000 0.083 0.000 1.434 50 I HN 0.063 nan 8.210 nan 0.000 0.487 51 S N 5.862 121.594 115.700 0.054 0.000 2.499 51 S HA 0.573 5.043 4.470 0.000 0.000 0.279 51 S C -0.429 174.133 174.600 -0.063 0.000 1.219 51 S CA -0.362 57.866 58.200 0.047 0.000 1.062 51 S CB 0.940 64.247 63.200 0.178 0.000 0.978 51 S HN 0.294 nan 8.310 nan 0.000 0.489 52 V N 6.328 126.227 119.914 -0.024 0.000 2.376 52 V HA 0.497 4.617 4.120 0.000 0.000 0.287 52 V C -0.657 175.476 176.094 0.065 0.000 1.015 52 V CA -0.572 61.708 62.300 -0.033 0.000 0.834 52 V CB 1.526 33.366 31.823 0.028 0.000 1.001 52 V HN 0.766 nan 8.190 nan 0.000 0.428 53 V N 3.997 123.958 119.914 0.077 0.000 2.604 53 V HA 0.430 4.550 4.120 0.000 0.000 0.305 53 V C -0.801 175.410 176.094 0.194 0.000 1.043 53 V CA -0.878 61.499 62.300 0.129 0.000 0.888 53 V CB 2.193 34.058 31.823 0.071 0.000 0.995 53 V HN 0.928 nan 8.190 nan 0.000 0.429 54 W N 4.970 126.304 121.300 0.058 0.000 2.345 54 W HA 0.343 5.003 4.660 0.000 0.000 0.308 54 W C 0.864 177.409 176.519 0.043 0.000 1.273 54 W CA -0.038 57.346 57.345 0.064 0.000 1.243 54 W CB 0.808 30.298 29.460 0.050 0.000 1.260 54 W HN 0.636 nan 8.180 nan 0.000 0.509 55 N N 2.837 121.225 118.700 -0.521 0.000 2.420 55 N HA 0.014 4.754 4.740 0.000 0.000 0.185 55 N C -0.412 174.510 175.510 -0.980 0.000 1.033 55 N CA 0.986 53.739 53.050 -0.494 0.000 0.879 55 N CB -0.027 38.278 38.487 -0.305 0.000 1.071 55 N HN 0.629 nan 8.380 nan 0.000 0.437 56 D N -1.452 118.119 120.400 -1.382 0.000 2.768 56 D HA 0.166 4.807 4.640 0.000 0.000 0.327 56 D C -0.127 175.628 176.300 -0.908 0.000 1.302 56 D CA -0.503 52.733 54.000 -1.275 0.000 0.897 56 D CB 0.370 40.892 40.800 -0.463 0.000 1.420 56 D HN -0.341 nan 8.370 nan 0.000 0.494 57 D N -0.644 119.664 120.400 -0.154 0.000 2.190 57 D HA -0.098 4.542 4.640 0.000 0.000 0.200 57 D C 0.178 176.496 176.300 0.029 0.000 0.992 57 D CA 1.243 55.334 54.000 0.153 0.000 0.854 57 D CB -0.026 40.874 40.800 0.167 0.000 0.936 57 D HN 0.384 nan 8.370 nan 0.000 0.462 58 D N -0.667 119.686 120.400 -0.079 0.000 2.402 58 D HA 0.086 4.726 4.640 0.000 0.000 0.216 58 D C -0.002 176.249 176.300 -0.082 0.000 1.128 58 D CA 0.111 54.079 54.000 -0.053 0.000 0.833 58 D CB 0.492 41.271 40.800 -0.035 0.000 0.971 58 D HN 0.079 nan 8.370 nan 0.000 0.503 59 S N -1.230 114.370 115.700 -0.167 0.000 2.542 59 S HA 0.569 5.039 4.470 0.000 0.000 0.276 59 S C -1.031 173.484 174.600 -0.142 0.000 1.148 59 S CA -0.764 57.368 58.200 -0.113 0.000 0.886 59 S CB 2.360 65.505 63.200 -0.090 0.000 1.109 59 S HN -0.142 nan 8.310 nan 0.000 0.458 60 S N 1.165 116.909 115.700 0.072 0.000 2.541 60 S HA 0.779 5.250 4.470 0.000 0.000 0.280 60 S C -0.985 173.840 174.600 0.376 0.000 1.112 60 S CA -0.360 57.972 58.200 0.220 0.000 0.925 60 S CB 1.795 65.231 63.200 0.392 0.000 1.067 60 S HN 0.873 nan 8.310 nan 0.000 0.479 61 T N 4.210 118.887 114.554 0.205 0.000 2.797 61 T HA 0.520 4.870 4.350 0.000 0.000 0.279 61 T C -0.875 173.740 174.700 -0.141 0.000 0.991 61 T CA -0.383 61.778 62.100 0.102 0.000 0.979 61 T CB 1.074 69.935 68.868 -0.011 0.000 0.943 61 T HN 0.551 nan 8.240 nan 0.000 0.444 62 L N 3.751 124.735 121.223 -0.398 0.000 2.287 62 L HA 0.647 4.987 4.340 0.000 0.000 0.287 62 L C -0.487 176.206 176.870 -0.295 0.000 1.022 62 L CA 0.184 54.594 54.840 -0.718 0.000 0.814 62 L CB 1.188 42.283 42.059 -1.606 0.000 1.217 62 L HN 0.587 nan 8.230 nan 0.000 0.420 63 T N 6.586 120.979 114.554 -0.267 0.000 2.809 63 T HA 0.546 4.896 4.350 0.000 0.000 0.284 63 T C -0.144 174.354 174.700 -0.337 0.000 0.992 63 T CA -0.108 61.809 62.100 -0.305 0.000 0.957 63 T CB 0.865 69.440 68.868 -0.489 0.000 0.942 63 T HN 0.442 nan 8.240 nan 0.000 0.439 64 I N 4.071 124.473 120.570 -0.280 0.000 2.307 64 I HA 0.325 4.495 4.170 0.000 0.000 0.287 64 I C -0.700 175.322 176.117 -0.158 0.000 1.054 64 I CA -0.758 60.447 61.300 -0.159 0.000 1.218 64 I CB 0.338 38.276 38.000 -0.104 0.000 1.398 64 I HN 0.567 nan 8.210 nan 0.000 0.475 65 Y N 4.011 124.319 120.300 0.014 0.000 2.335 65 Y HA 0.171 4.721 4.550 0.000 0.000 0.323 65 Y C 1.188 177.100 175.900 0.019 0.000 1.224 65 Y CA -0.578 57.532 58.100 0.017 0.000 1.241 65 Y CB 0.494 38.961 38.460 0.012 0.000 1.235 65 Y HN 0.621 nan 8.280 nan 0.000 0.492 66 N N 0.785 119.605 118.700 0.200 0.000 2.686 66 N HA -0.218 4.522 4.740 0.000 0.000 0.261 66 N C -0.808 174.753 175.510 0.086 0.000 1.001 66 N CA 0.311 53.430 53.050 0.115 0.000 0.764 66 N CB -0.747 37.797 38.487 0.095 0.000 0.898 66 N HN 0.842 nan 8.380 nan 0.000 0.544 67 A N 1.402 124.267 122.820 0.074 0.000 2.555 67 A HA 0.339 4.659 4.320 0.000 0.000 0.233 67 A C 0.726 178.340 177.584 0.051 0.000 1.060 67 A CA 0.625 52.699 52.037 0.061 0.000 0.759 67 A CB 0.100 19.133 19.000 0.055 0.000 0.995 67 A HN 0.888 nan 8.150 nan 0.000 0.506 68 N N -0.566 118.165 118.700 0.051 0.000 2.357 68 N HA 0.412 5.152 4.740 0.000 0.000 0.284 68 N C 0.460 175.994 175.510 0.040 0.000 1.236 68 N CA -0.337 52.735 53.050 0.037 0.000 0.774 68 N CB 0.766 39.273 38.487 0.034 0.000 1.534 68 N HN 0.619 nan 8.380 nan 0.000 0.478 69 I N -3.378 117.207 120.570 0.024 0.000 2.502 69 I HA -0.136 4.034 4.170 0.000 0.000 0.258 69 I C -0.006 176.133 176.117 0.038 0.000 1.172 69 I CA 1.487 62.802 61.300 0.026 0.000 1.430 69 I CB -0.284 37.720 38.000 0.006 0.000 1.086 69 I HN 0.349 nan 8.210 nan 0.000 0.440 70 D N 1.336 121.759 120.400 0.038 0.000 2.363 70 D HA -0.061 4.579 4.640 0.000 0.000 0.226 70 D C 1.174 177.512 176.300 0.064 0.000 1.020 70 D CA 0.583 54.607 54.000 0.041 0.000 0.892 70 D CB -0.132 40.687 40.800 0.032 0.000 0.900 70 D HN 0.512 nan 8.370 nan 0.000 0.531 71 D N 0.358 120.813 120.400 0.091 0.000 2.350 71 D HA 0.069 4.709 4.640 0.000 0.000 0.213 71 D C 0.843 177.269 176.300 0.211 0.000 1.031 71 D CA 0.077 54.171 54.000 0.157 0.000 0.861 71 D CB 0.286 41.167 40.800 0.136 0.000 0.926 71 D HN 0.041 nan 8.370 nan 0.000 0.520 72 A N 0.504 123.404 122.820 0.133 0.000 2.498 72 A HA 0.523 4.843 4.320 0.000 0.000 0.239 72 A C 0.938 178.595 177.584 0.121 0.000 1.068 72 A CA 0.826 52.942 52.037 0.131 0.000 0.766 72 A CB 0.340 19.388 19.000 0.081 0.000 1.003 72 A HN 0.259 nan 8.150 nan 0.000 0.497 73 G N -0.069 108.817 108.800 0.143 0.000 2.368 73 G HA2 0.339 4.299 3.960 0.000 0.000 0.302 73 G HA3 0.339 4.299 3.960 0.000 0.000 0.302 73 G C -1.009 173.962 174.900 0.118 0.000 1.329 73 G CA -0.810 44.328 45.100 0.063 0.000 0.935 73 G HN 0.832 nan 8.290 nan 0.000 0.590 74 I N 1.437 122.025 120.570 0.030 0.000 2.301 74 I HA 0.315 4.485 4.170 0.000 0.000 0.292 74 I C -0.396 175.759 176.117 0.064 0.000 1.046 74 I CA -0.468 60.877 61.300 0.075 0.000 1.282 74 I CB 0.400 38.417 38.000 0.028 0.000 1.409 74 I HN 0.336 nan 8.210 nan 0.000 0.484 75 Y N 6.035 126.356 120.300 0.034 0.000 2.335 75 Y HA 0.441 4.991 4.550 0.000 0.000 0.323 75 Y C 0.342 176.355 175.900 0.188 0.000 1.224 75 Y CA -0.530 57.658 58.100 0.146 0.000 1.241 75 Y CB 1.062 39.619 38.460 0.162 0.000 1.235 75 Y HN 0.416 nan 8.280 nan 0.000 0.492 76 K N 1.617 122.244 120.400 0.379 0.000 2.427 76 K HA 0.622 4.942 4.320 0.000 0.000 0.252 76 K C -1.817 174.833 176.600 0.085 0.000 0.931 76 K CA -0.628 55.763 56.287 0.173 0.000 0.793 76 K CB 1.638 34.174 32.500 0.060 0.000 1.211 76 K HN 0.800 nan 8.250 nan 0.000 0.426 77 c N 4.511 122.939 118.600 -0.287 0.000 2.345 77 c HA 0.686 5.256 4.570 0.000 0.000 0.323 77 c C -0.985 172.966 174.090 -0.231 0.000 1.276 77 c CA -0.310 55.662 56.329 -0.594 0.000 1.543 77 c CB 0.299 42.069 42.510 -1.234 0.000 2.211 77 c HN 0.533 nan 8.230 nan 0.000 0.493 78 V N 6.591 126.472 119.914 -0.054 0.000 2.487 78 V HA 0.575 4.695 4.120 0.000 0.000 0.298 78 V C -0.165 175.934 176.094 0.009 0.000 1.028 78 V CA -0.493 61.810 62.300 0.005 0.000 0.860 78 V CB 1.588 33.466 31.823 0.091 0.000 0.991 78 V HN 0.750 nan 8.190 nan 0.000 0.427 79 V N 4.684 124.589 119.914 -0.014 0.000 2.459 79 V HA 0.674 4.794 4.120 0.000 0.000 0.295 79 V C -0.057 176.049 176.094 0.020 0.000 1.029 79 V CA 0.189 62.493 62.300 0.005 0.000 0.874 79 V CB 2.225 34.042 31.823 -0.011 0.000 0.985 79 V HN 0.992 nan 8.190 nan 0.000 0.438 80 T N 7.052 121.628 114.554 0.038 0.000 2.791 80 T HA 0.714 5.064 4.350 0.000 0.000 0.288 80 T C 0.194 174.915 174.700 0.035 0.000 0.999 80 T CA 0.196 62.317 62.100 0.034 0.000 0.952 80 T CB 1.305 70.199 68.868 0.043 0.000 0.938 80 T HN 1.111 nan 8.240 nan 0.000 0.444 81 A N 2.164 125.000 122.820 0.026 0.000 2.310 81 A HA 0.350 4.671 4.320 0.000 0.000 0.260 81 A C 1.577 179.177 177.584 0.027 0.000 1.112 81 A CA -0.351 51.703 52.037 0.028 0.000 0.804 81 A CB 0.115 19.127 19.000 0.020 0.000 1.081 81 A HN 0.970 nan 8.150 nan 0.000 0.499 82 E N -0.354 119.862 120.200 0.026 0.000 2.118 82 E HA -0.252 4.098 4.350 0.000 0.000 0.195 82 E C 0.841 177.451 176.600 0.017 0.000 0.992 82 E CA 1.686 58.100 56.400 0.023 0.000 0.804 82 E CB -0.119 29.594 29.700 0.022 0.000 0.741 82 E HN 0.778 nan 8.360 nan 0.000 0.458 83 D N -1.428 118.981 120.400 0.015 0.000 2.363 83 D HA 0.020 4.660 4.640 0.000 0.000 0.226 83 D C 1.229 177.535 176.300 0.011 0.000 1.020 83 D CA 0.880 54.887 54.000 0.011 0.000 0.892 83 D CB 0.266 41.072 40.800 0.009 0.000 0.900 83 D HN 0.365 nan 8.370 nan 0.000 0.531 84 G N -0.805 108.003 108.800 0.013 0.000 2.213 84 G HA2 -0.262 3.698 3.960 0.000 0.000 0.236 84 G HA3 -0.262 3.698 3.960 0.000 0.000 0.236 84 G C 0.492 175.398 174.900 0.010 0.000 0.991 84 G CA 0.148 45.255 45.100 0.012 0.000 0.629 84 G HN 0.460 nan 8.290 nan 0.000 0.517 85 T N 2.157 116.716 114.554 0.008 0.000 2.928 85 T HA 0.457 4.807 4.350 0.000 0.000 0.305 85 T C 0.314 175.016 174.700 0.004 0.000 1.035 85 T CA 0.655 62.758 62.100 0.004 0.000 1.145 85 T CB 1.025 69.895 68.868 0.004 0.000 0.963 85 T HN 0.515 nan 8.240 nan 0.000 0.545 86 Q N 1.061 120.860 119.800 -0.003 0.000 2.433 86 Q HA 0.732 5.072 4.340 0.000 0.000 0.279 86 Q C -0.676 175.314 176.000 -0.016 0.000 1.105 86 Q CA -0.870 54.929 55.803 -0.007 0.000 0.815 86 Q CB 2.496 31.228 28.738 -0.010 0.000 1.403 86 Q HN 0.605 nan 8.270 nan 0.000 0.435 87 S N 0.145 115.831 115.700 -0.023 0.000 2.550 87 S HA 0.460 4.930 4.470 0.000 0.000 0.270 87 S C -2.055 172.517 174.600 -0.047 0.000 1.145 87 S CA -0.607 57.574 58.200 -0.032 0.000 0.852 87 S CB 1.480 64.665 63.200 -0.025 0.000 1.119 87 S HN 0.665 nan 8.310 nan 0.000 0.465 88 E N 1.260 121.426 120.200 -0.056 0.000 2.433 88 E HA 0.835 5.185 4.350 0.000 0.000 0.278 88 E C -1.155 175.402 176.600 -0.073 0.000 0.976 88 E CA -1.388 54.966 56.400 -0.077 0.000 0.793 88 E CB 1.737 31.383 29.700 -0.090 0.000 1.311 88 E HN 0.706 nan 8.360 nan 0.000 0.460 89 A N 0.663 123.426 122.820 -0.094 0.000 2.539 89 A HA 0.805 5.125 4.320 0.000 0.000 0.296 89 A C -0.703 176.847 177.584 -0.058 0.000 1.073 89 A CA -0.338 51.658 52.037 -0.067 0.000 0.700 89 A CB 1.964 20.924 19.000 -0.067 0.000 1.296 89 A HN 0.766 nan 8.150 nan 0.000 0.405 90 T N -1.998 112.552 114.554 -0.008 0.000 2.907 90 T HA 0.729 5.079 4.350 0.000 0.000 0.292 90 T C -1.163 173.575 174.700 0.063 0.000 1.043 90 T CA -0.721 61.399 62.100 0.035 0.000 1.003 90 T CB 1.416 70.299 68.868 0.024 0.000 1.084 90 T HN 1.901 nan 8.240 nan 0.000 0.483 91 V N 2.298 122.269 119.914 0.096 0.000 2.623 91 V HA 0.515 4.635 4.120 0.000 0.000 0.304 91 V C -0.853 175.253 176.094 0.020 0.000 1.054 91 V CA -0.922 61.405 62.300 0.045 0.000 0.882 91 V CB 1.570 33.386 31.823 -0.012 0.000 1.002 91 V HN 1.089 nan 8.190 nan 0.000 0.424 92 N N 5.544 124.256 118.700 0.020 0.000 2.408 92 N HA 0.342 5.082 4.740 0.000 0.000 0.257 92 N C -1.010 174.502 175.510 0.004 0.000 1.064 92 N CA -0.228 52.843 53.050 0.034 0.000 0.952 92 N CB 1.553 40.063 38.487 0.039 0.000 1.093 92 N HN 0.531 nan 8.380 nan 0.000 0.490 93 V N 4.541 124.464 119.914 0.015 0.000 2.350 93 V HA 0.286 4.406 4.120 0.000 0.000 0.276 93 V C 0.171 176.306 176.094 0.069 0.000 1.028 93 V CA -0.582 61.711 62.300 -0.011 0.000 0.860 93 V CB 1.127 32.870 31.823 -0.132 0.000 0.990 93 V HN 0.571 nan 8.190 nan 0.000 0.453 94 K N 4.864 125.309 120.400 0.076 0.000 2.118 94 K HA 0.666 4.986 4.320 0.000 0.000 0.254 94 K C -1.088 175.575 176.600 0.105 0.000 0.961 94 K CA -0.828 55.511 56.287 0.087 0.000 0.876 94 K CB 1.952 34.502 32.500 0.082 0.000 1.077 94 K HN 0.376 nan 8.250 nan 0.000 0.440 95 I N 2.685 123.321 120.570 0.110 0.000 2.406 95 I HA 0.290 4.460 4.170 0.000 0.000 0.290 95 I C -0.826 175.386 176.117 0.158 0.000 0.999 95 I CA -0.656 60.714 61.300 0.115 0.000 1.124 95 I CB 1.051 39.097 38.000 0.076 0.000 1.289 95 I HN 0.545 nan 8.210 nan 0.000 0.441 96 F N 6.157 126.114 119.950 0.011 0.000 2.444 96 F HA 0.516 5.043 4.527 0.000 0.000 0.342 96 F C -0.075 175.723 175.800 -0.002 0.000 1.121 96 F CA -0.637 57.364 58.000 0.003 0.000 0.997 96 F CB 1.441 40.441 39.000 -0.000 0.000 1.130 96 F HN 0.444 nan 8.300 nan 0.000 0.454 97 Q N 6.628 125.943 119.800 -0.809 0.000 2.394 97 Q HA 0.272 4.612 4.340 0.000 0.000 0.259 97 Q C -0.903 174.467 176.000 -1.050 0.000 1.021 97 Q CA -0.695 54.704 55.803 -0.674 0.000 0.805 97 Q CB 0.901 29.430 28.738 -0.349 0.000 1.226 97 Q HN 0.700 nan 8.270 nan 0.000 0.476 98 K N 2.181 122.084 120.400 -0.830 0.000 2.149 98 K HA 0.200 4.520 4.320 0.000 0.000 0.245 98 K C -0.369 176.052 176.600 -0.298 0.000 1.024 98 K CA -0.874 55.124 56.287 -0.482 0.000 0.899 98 K CB 0.391 32.864 32.500 -0.045 0.000 1.038 98 K HN 0.486 nan 8.250 nan 0.000 0.496 99 L N 2.069 123.179 121.223 -0.188 0.000 2.562 99 L HA 0.077 4.417 4.340 0.000 0.000 0.271 99 L C -0.856 175.851 176.870 -0.272 0.000 1.167 99 L CA 1.133 55.837 54.840 -0.227 0.000 0.917 99 L CB -0.208 41.750 42.059 -0.170 0.000 1.187 99 L HN 0.654 nan 8.230 nan 0.000 0.482 100 M N 5.084 124.468 119.600 -0.359 0.000 2.618 100 M HA 0.376 4.856 4.480 0.000 0.000 0.281 100 M C -1.151 174.860 176.300 -0.482 0.000 1.267 100 M CA -0.309 54.804 55.300 -0.312 0.000 0.845 100 M CB 1.949 34.468 32.600 -0.135 0.000 1.732 100 M HN 0.202 nan 8.290 nan 0.000 0.461 101 F N 0.924 120.848 119.950 -0.043 0.000 2.332 101 F HA 0.380 4.907 4.527 0.000 0.000 0.368 101 F C 1.364 177.159 175.800 -0.009 0.000 1.110 101 F CA -0.503 57.485 58.000 -0.021 0.000 1.087 101 F CB 0.870 39.853 39.000 -0.028 0.000 1.235 101 F HN 0.620 nan 8.300 nan 0.000 0.470 102 K N 1.923 122.384 120.400 0.102 0.000 2.097 102 K HA -0.113 4.207 4.320 0.000 0.000 0.205 102 K C 0.110 176.770 176.600 0.100 0.000 1.050 102 K CA 1.214 57.547 56.287 0.076 0.000 0.938 102 K CB 0.138 32.666 32.500 0.047 0.000 0.718 102 K HN 0.553 nan 8.250 nan 0.000 0.442 103 N N -0.607 118.176 118.700 0.138 0.000 2.664 103 N HA 0.242 4.982 4.740 0.000 0.000 0.268 103 N C -2.072 173.513 175.510 0.125 0.000 1.222 103 N CA -0.283 52.834 53.050 0.112 0.000 0.805 103 N CB 1.906 40.448 38.487 0.092 0.000 1.399 103 N HN 0.123 nan 8.380 nan 0.000 0.547 104 A N 3.752 126.632 122.820 0.100 0.000 3.159 104 A HA 0.499 4.819 4.320 0.000 0.000 0.330 104 A C -2.605 174.996 177.584 0.028 0.000 1.032 104 A CA -1.111 50.970 52.037 0.073 0.000 0.841 104 A CB 0.178 19.199 19.000 0.035 0.000 1.093 104 A HN 0.457 nan 8.150 nan 0.000 0.478 105 P HA 0.243 nan 4.420 nan 0.000 0.266 105 P C 0.031 177.337 177.300 0.011 0.000 1.193 105 P CA 0.736 63.837 63.100 0.003 0.000 0.770 105 P CB 0.803 32.492 31.700 -0.018 0.000 0.836 106 T N 1.697 116.254 114.554 0.005 0.000 3.193 106 T HA 0.495 4.845 4.350 0.000 0.000 0.332 106 T C -2.734 171.969 174.700 0.004 0.000 1.208 106 T CA -1.308 60.802 62.100 0.017 0.000 1.080 106 T CB 0.238 69.124 68.868 0.031 0.000 1.180 106 T HN 0.109 nan 8.240 nan 0.000 0.469 107 P HA 0.480 nan 4.420 nan 0.000 0.275 107 P C -1.013 176.270 177.300 -0.028 0.000 1.266 107 P CA -0.593 62.512 63.100 0.008 0.000 0.793 107 P CB 0.448 32.152 31.700 0.006 0.000 1.074 108 Q N 0.646 120.433 119.800 -0.023 0.000 2.320 108 Q HA 0.244 4.584 4.340 0.000 0.000 0.268 108 Q C -0.842 175.016 176.000 -0.236 0.000 1.023 108 Q CA -0.372 55.351 55.803 -0.134 0.000 0.744 108 Q CB 1.806 30.556 28.738 0.022 0.000 1.246 108 Q HN 0.443 nan 8.270 nan 0.000 0.462 109 E N 2.124 122.066 120.200 -0.431 0.000 2.277 109 E HA 0.508 4.858 4.350 0.000 0.000 0.274 109 E C -0.928 175.225 176.600 -0.746 0.000 1.022 109 E CA -0.206 55.975 56.400 -0.366 0.000 0.853 109 E CB 1.207 30.775 29.700 -0.220 0.000 1.086 109 E HN 0.270 nan 8.360 nan 0.000 0.397 110 F N 0.438 120.352 119.950 -0.061 0.000 2.599 110 F HA 0.278 4.805 4.527 0.000 0.000 0.311 110 F C -0.411 175.354 175.800 -0.058 0.000 1.076 110 F CA -1.355 56.601 58.000 -0.073 0.000 0.937 110 F CB 1.461 40.396 39.000 -0.108 0.000 1.282 110 F HN 0.140 nan 8.300 nan 0.000 0.460 111 K N 0.837 121.341 120.400 0.173 0.000 2.294 111 K HA 0.199 4.519 4.320 0.000 0.000 0.288 111 K C -0.425 176.213 176.600 0.063 0.000 1.072 111 K CA -0.256 56.080 56.287 0.080 0.000 0.960 111 K CB -0.021 32.519 32.500 0.068 0.000 1.043 111 K HN 0.484 nan 8.250 nan 0.000 0.455 112 E N 2.321 122.546 120.200 0.042 0.000 2.529 112 E HA 0.027 4.377 4.350 0.000 0.000 0.259 112 E C 1.089 177.690 176.600 0.002 0.000 0.966 112 E CA 1.050 57.462 56.400 0.020 0.000 0.937 112 E CB 0.061 29.772 29.700 0.019 0.000 0.923 112 E HN 0.692 nan 8.360 nan 0.000 0.468 113 G N 3.253 112.042 108.800 -0.017 0.000 2.234 113 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 113 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 113 G C 0.118 174.997 174.900 -0.035 0.000 0.987 113 G CA 0.405 45.490 45.100 -0.026 0.000 0.625 113 G HN 0.606 nan 8.290 nan 0.000 0.532 114 E N 0.662 120.846 120.200 -0.027 0.000 2.280 114 E HA 0.414 4.764 4.350 0.000 0.000 0.264 114 E C -0.893 175.665 176.600 -0.070 0.000 1.064 114 E CA -0.748 55.636 56.400 -0.027 0.000 0.900 114 E CB 0.515 30.221 29.700 0.010 0.000 1.123 114 E HN 0.143 nan 8.360 nan 0.000 0.418 115 D N 1.342 121.698 120.400 -0.074 0.000 2.359 115 D HA 0.209 4.849 4.640 0.000 0.000 0.250 115 D C -0.563 175.640 176.300 -0.163 0.000 1.264 115 D CA 0.063 53.984 54.000 -0.131 0.000 0.911 115 D CB 0.507 41.247 40.800 -0.099 0.000 1.056 115 D HN 0.376 nan 8.370 nan 0.000 0.499 116 A N 2.141 124.751 122.820 -0.349 0.000 2.371 116 A HA 0.466 4.786 4.320 0.000 0.000 0.257 116 A C -0.062 177.168 177.584 -0.591 0.000 1.089 116 A CA -0.398 51.231 52.037 -0.681 0.000 0.794 116 A CB 0.777 18.907 19.000 -1.450 0.000 1.029 116 A HN 0.346 nan 8.150 nan 0.000 0.488 117 V N 4.258 123.929 119.914 -0.405 0.000 2.445 117 V HA 0.212 4.332 4.120 0.000 0.000 0.283 117 V C -0.420 175.596 176.094 -0.130 0.000 1.014 117 V CA -0.096 62.077 62.300 -0.213 0.000 0.852 117 V CB 1.062 32.892 31.823 0.011 0.000 1.021 117 V HN 0.736 nan 8.190 nan 0.000 0.435 118 I N 4.897 125.261 120.570 -0.342 0.000 2.436 118 I HA 0.207 4.377 4.170 0.000 0.000 0.289 118 I C 0.241 176.198 176.117 -0.266 0.000 1.083 118 I CA -0.269 60.896 61.300 -0.224 0.000 1.372 118 I CB 1.076 38.783 38.000 -0.489 0.000 1.408 118 I HN 0.247 nan 8.210 nan 0.000 0.516 119 V N 6.269 126.001 119.914 -0.303 0.000 2.555 119 V HA 0.053 4.173 4.120 0.000 0.000 0.286 119 V C 0.143 176.130 176.094 -0.178 0.000 1.044 119 V CA -0.112 61.762 62.300 -0.709 0.000 1.026 119 V CB 1.209 32.742 31.823 -0.485 0.000 0.981 119 V HN 0.927 nan 8.190 nan 0.000 0.480 120 c N 4.973 123.534 118.600 -0.064 0.000 3.102 120 c HA 0.333 4.903 4.570 0.000 0.000 0.363 120 c C -0.923 173.442 174.090 0.459 0.000 1.048 120 c CA -0.854 55.673 56.329 0.331 0.000 1.330 120 c CB -0.175 42.636 42.510 0.501 0.000 1.771 120 c HN 0.899 nan 8.230 nan 0.000 0.526 121 D N 4.036 124.650 120.400 0.356 0.000 2.313 121 D HA 0.438 5.078 4.640 0.000 0.000 0.239 121 D C -0.188 176.214 176.300 0.170 0.000 1.142 121 D CA 0.235 54.415 54.000 0.299 0.000 0.847 121 D CB 2.104 43.043 40.800 0.232 0.000 1.082 121 D HN 0.380 nan 8.370 nan 0.000 0.480 122 V N 2.469 122.425 119.914 0.070 0.000 2.513 122 V HA 0.442 4.562 4.120 0.000 0.000 0.299 122 V C 0.282 176.306 176.094 -0.116 0.000 1.035 122 V CA -0.872 61.351 62.300 -0.129 0.000 0.889 122 V CB 2.013 33.712 31.823 -0.206 0.000 0.988 122 V HN 0.365 nan 8.190 nan 0.000 0.440 123 V N 1.334 121.144 119.914 -0.174 0.000 2.680 123 V HA 1.003 5.123 4.120 0.000 0.000 0.309 123 V C -0.342 175.636 176.094 -0.194 0.000 1.052 123 V CA -0.513 61.702 62.300 -0.140 0.000 0.908 123 V CB 1.665 33.422 31.823 -0.111 0.000 1.001 123 V HN 0.966 nan 8.190 nan 0.000 0.431 124 S N 1.875 117.471 115.700 -0.173 0.000 2.596 124 S HA 0.332 4.802 4.470 0.000 0.000 0.305 124 S C 0.526 175.026 174.600 -0.167 0.000 1.086 124 S CA 0.153 58.227 58.200 -0.209 0.000 0.909 124 S CB 1.737 64.834 63.200 -0.172 0.000 1.106 124 S HN 0.960 nan 8.310 nan 0.000 0.450 125 S N 3.098 118.659 115.700 -0.232 0.000 2.382 125 S HA 0.093 4.563 4.470 0.000 0.000 0.228 125 S C 0.731 175.324 174.600 -0.010 0.000 1.027 125 S CA 0.902 59.038 58.200 -0.107 0.000 0.991 125 S CB -0.364 62.788 63.200 -0.081 0.000 0.823 125 S HN 0.619 nan 8.310 nan 0.000 0.469 126 L N 2.043 123.272 121.223 0.010 0.000 2.307 126 L HA 0.381 4.721 4.340 0.000 0.000 0.282 126 L C -2.690 174.184 176.870 0.005 0.000 1.051 126 L CA -2.555 52.311 54.840 0.044 0.000 0.804 126 L CB 0.551 42.669 42.059 0.099 0.000 1.197 126 L HN -0.154 nan 8.230 nan 0.000 0.431 127 P HA 0.058 nan 4.420 nan 0.000 0.262 127 P C -2.383 174.918 177.300 0.001 0.000 1.199 127 P CA -0.491 62.609 63.100 0.001 0.000 0.763 127 P CB -0.022 31.684 31.700 0.009 0.000 0.790 128 P HA 0.201 nan 4.420 nan 0.000 0.287 128 P C -0.865 176.440 177.300 0.008 0.000 1.270 128 P CA -0.446 62.647 63.100 -0.011 0.000 0.844 128 P CB 1.071 32.743 31.700 -0.047 0.000 1.068 129 T N 0.081 114.645 114.554 0.017 0.000 2.767 129 T HA 0.495 4.845 4.350 0.000 0.000 0.284 129 T C 0.315 175.036 174.700 0.035 0.000 0.973 129 T CA -0.750 61.369 62.100 0.032 0.000 0.996 129 T CB 0.228 69.116 68.868 0.034 0.000 0.927 129 T HN 0.147 nan 8.240 nan 0.000 0.456 130 I N 3.842 124.443 120.570 0.052 0.000 2.392 130 I HA 0.490 4.660 4.170 0.000 0.000 0.295 130 I C 0.065 176.223 176.117 0.069 0.000 0.985 130 I CA -1.240 60.089 61.300 0.048 0.000 1.221 130 I CB 1.391 39.442 38.000 0.085 0.000 1.366 130 I HN 0.749 nan 8.210 nan 0.000 0.467 131 I N 4.793 125.371 120.570 0.014 0.000 2.533 131 I HA 0.263 4.434 4.170 0.000 0.000 0.290 131 I C -1.266 174.850 176.117 -0.001 0.000 1.056 131 I CA -0.582 60.758 61.300 0.066 0.000 1.057 131 I CB 2.303 40.334 38.000 0.052 0.000 1.240 131 I HN 0.466 nan 8.210 nan 0.000 0.423 132 W N 6.111 127.488 121.300 0.129 0.000 2.433 132 W HA 0.507 5.167 4.660 0.000 0.000 0.315 132 W C -0.260 176.339 176.519 0.133 0.000 1.087 132 W CA -0.369 57.073 57.345 0.163 0.000 1.205 132 W CB 1.464 31.048 29.460 0.207 0.000 1.288 132 W HN 0.138 nan 8.180 nan 0.000 0.504 133 K N 2.264 122.858 120.400 0.324 0.000 2.318 133 K HA 0.368 4.688 4.320 0.000 0.000 0.249 133 K C -1.339 175.347 176.600 0.143 0.000 0.942 133 K CA -1.095 55.296 56.287 0.173 0.000 0.808 133 K CB 2.499 35.021 32.500 0.038 0.000 1.189 133 K HN 0.546 nan 8.250 nan 0.000 0.428 134 H N 2.408 121.397 119.070 -0.136 0.000 2.727 134 H HA 0.169 4.725 4.556 0.000 0.000 0.330 134 H C -0.727 174.459 175.328 -0.237 0.000 0.986 134 H CA -0.418 55.395 56.048 -0.391 0.000 1.251 134 H CB 0.611 30.068 29.762 -0.508 0.000 1.493 134 H HN 0.619 nan 8.280 nan 0.000 0.515 135 K N 3.441 123.768 120.400 -0.123 0.000 3.160 135 K HA -0.217 4.103 4.320 0.000 0.000 0.280 135 K C 0.793 177.313 176.600 -0.133 0.000 1.154 135 K CA 0.814 56.995 56.287 -0.177 0.000 0.822 135 K CB -1.417 30.890 32.500 -0.321 0.000 1.239 135 K HN 1.134 nan 8.250 nan 0.000 0.489 136 G N 0.426 109.166 108.800 -0.101 0.000 2.179 136 G HA2 -0.357 3.603 3.960 0.000 0.000 0.260 136 G HA3 -0.357 3.603 3.960 0.000 0.000 0.260 136 G C -0.062 174.792 174.900 -0.077 0.000 0.977 136 G CA 0.562 45.604 45.100 -0.098 0.000 0.641 136 G HN 0.414 nan 8.290 nan 0.000 0.533 137 R N 0.765 121.222 120.500 -0.072 0.000 2.445 137 R HA 0.418 4.758 4.340 0.000 0.000 0.308 137 R C -0.743 175.548 176.300 -0.016 0.000 0.961 137 R CA -0.751 55.315 56.100 -0.056 0.000 0.862 137 R CB 0.737 30.984 30.300 -0.088 0.000 1.144 137 R HN 0.093 nan 8.270 nan 0.000 0.447 138 D N 3.799 124.202 120.400 0.004 0.000 2.520 138 D HA -0.080 4.560 4.640 0.000 0.000 0.243 138 D C 1.520 177.839 176.300 0.031 0.000 1.160 138 D CA 0.223 54.251 54.000 0.047 0.000 0.877 138 D CB 1.258 42.081 40.800 0.040 0.000 1.150 138 D HN 0.446 nan 8.370 nan 0.000 0.494 139 V N 3.555 123.519 119.914 0.084 0.000 2.688 139 V HA -0.203 3.917 4.120 0.000 0.000 0.256 139 V C 2.325 178.371 176.094 -0.080 0.000 1.084 139 V CA 1.118 63.405 62.300 -0.023 0.000 1.103 139 V CB -0.789 31.094 31.823 0.100 0.000 0.688 139 V HN 0.679 nan 8.190 nan 0.000 0.480 140 I N -0.378 120.204 120.570 0.019 0.000 2.567 140 I HA -0.150 4.020 4.170 0.000 0.000 0.257 140 I C 2.109 178.215 176.117 -0.019 0.000 1.184 140 I CA 1.414 62.725 61.300 0.019 0.000 1.451 140 I CB 0.086 38.117 38.000 0.053 0.000 1.089 140 I HN 0.306 nan 8.210 nan 0.000 0.441 141 L N 0.218 121.419 121.223 -0.038 0.000 2.478 141 L HA -0.080 4.260 4.340 0.000 0.000 0.223 141 L C 2.133 178.959 176.870 -0.074 0.000 1.140 141 L CA 0.515 55.328 54.840 -0.045 0.000 0.842 141 L CB -0.399 41.636 42.059 -0.041 0.000 0.953 141 L HN 0.124 nan 8.230 nan 0.000 0.452 142 K N 0.677 120.999 120.400 -0.130 0.000 2.362 142 K HA -0.092 4.228 4.320 0.000 0.000 0.200 142 K C 0.327 176.875 176.600 -0.088 0.000 1.046 142 K CA 0.279 56.470 56.287 -0.160 0.000 0.952 142 K CB -0.018 32.268 32.500 -0.357 0.000 0.753 142 K HN 0.130 nan 8.250 nan 0.000 0.466 143 K N 1.645 122.012 120.400 -0.055 0.000 3.077 143 K HA -0.172 4.148 4.320 0.000 0.000 0.264 143 K C -0.679 175.930 176.600 0.015 0.000 1.008 143 K CA 0.632 56.912 56.287 -0.011 0.000 0.740 143 K CB -1.092 31.403 32.500 -0.009 0.000 1.273 143 K HN 0.215 nan 8.250 nan 0.000 0.477 144 D N 0.269 120.690 120.400 0.036 0.000 2.425 144 D HA 0.192 4.832 4.640 0.000 0.000 0.240 144 D C 1.012 177.417 176.300 0.175 0.000 1.080 144 D CA -0.465 53.609 54.000 0.124 0.000 0.836 144 D CB 1.625 42.553 40.800 0.214 0.000 1.125 144 D HN -0.123 nan 8.370 nan 0.000 0.525 145 V N 5.107 125.088 119.914 0.112 0.000 2.688 145 V HA -0.215 3.905 4.120 0.000 0.000 0.256 145 V C 2.356 178.500 176.094 0.083 0.000 1.084 145 V CA 1.509 63.860 62.300 0.084 0.000 1.103 145 V CB -0.464 31.387 31.823 0.047 0.000 0.688 145 V HN 0.533 nan 8.190 nan 0.000 0.480 146 R N -1.023 119.540 120.500 0.106 0.000 2.189 146 R HA -0.035 4.305 4.340 0.000 0.000 0.223 146 R C 0.221 176.450 176.300 -0.119 0.000 1.092 146 R CA 0.673 56.762 56.100 -0.019 0.000 0.989 146 R CB -0.131 30.128 30.300 -0.069 0.000 0.876 146 R HN 0.389 nan 8.270 nan 0.000 0.457 147 F N 1.143 121.064 119.950 -0.049 0.000 2.404 147 F HA 0.368 4.895 4.527 0.000 0.000 0.358 147 F C 0.231 175.999 175.800 -0.053 0.000 1.120 147 F CA -0.387 57.573 58.000 -0.066 0.000 1.144 147 F CB 0.739 39.726 39.000 -0.020 0.000 1.133 147 F HN -0.184 nan 8.300 nan 0.000 0.495 148 I N 4.006 124.590 120.570 0.024 0.000 2.534 148 I HA 0.277 4.447 4.170 0.000 0.000 0.288 148 I C -1.031 175.078 176.117 -0.012 0.000 1.077 148 I CA -1.000 60.311 61.300 0.019 0.000 1.051 148 I CB 2.091 40.083 38.000 -0.014 0.000 1.234 148 I HN 0.073 nan 8.210 nan 0.000 0.425 149 V N 6.780 126.724 119.914 0.050 0.000 2.432 149 V HA 0.279 4.399 4.120 0.000 0.000 0.271 149 V C 0.468 176.607 176.094 0.074 0.000 1.046 149 V CA -0.324 62.024 62.300 0.080 0.000 0.945 149 V CB 0.923 32.872 31.823 0.210 0.000 0.992 149 V HN 0.468 nan 8.190 nan 0.000 0.471 150 L N 3.976 125.238 121.223 0.064 0.000 2.439 150 L HA 0.233 4.574 4.340 0.000 0.000 0.261 150 L C 1.816 178.713 176.870 0.045 0.000 1.153 150 L CA -0.079 54.783 54.840 0.036 0.000 0.808 150 L CB 1.174 43.239 42.059 0.009 0.000 1.126 150 L HN 0.825 nan 8.230 nan 0.000 0.460 151 S N -0.048 115.655 115.700 0.005 0.000 2.469 151 S HA -0.155 4.315 4.470 0.000 0.000 0.238 151 S C 1.099 175.684 174.600 -0.024 0.000 0.998 151 S CA 1.094 59.294 58.200 0.001 0.000 0.957 151 S CB -0.550 62.642 63.200 -0.013 0.000 0.764 151 S HN 0.856 nan 8.310 nan 0.000 0.514 152 N N 1.550 120.192 118.700 -0.096 0.000 2.314 152 N HA 0.074 4.814 4.740 0.000 0.000 0.200 152 N C -0.115 175.356 175.510 -0.065 0.000 1.135 152 N CA 0.176 53.113 53.050 -0.188 0.000 0.835 152 N CB -0.797 37.403 38.487 -0.478 0.000 0.989 152 N HN 0.319 nan 8.380 nan 0.000 0.478 153 N N -1.379 117.393 118.700 0.120 0.000 2.965 153 N HA -0.191 4.549 4.740 0.000 0.000 0.232 153 N C -1.097 174.824 175.510 0.684 0.000 0.913 153 N CA 0.747 54.014 53.050 0.361 0.000 0.981 153 N CB -1.512 37.163 38.487 0.314 0.000 1.077 153 N HN 0.336 nan 8.380 nan 0.000 0.589 154 Y N 0.859 121.312 120.300 0.255 0.000 2.326 154 Y HA 0.424 4.974 4.550 0.000 0.000 0.333 154 Y C 0.908 176.739 175.900 -0.114 0.000 1.240 154 Y CA -0.890 57.304 58.100 0.157 0.000 1.365 154 Y CB 0.280 38.770 38.460 0.050 0.000 1.289 154 Y HN 0.061 nan 8.280 nan 0.000 0.548 155 L N 3.378 124.335 121.223 -0.442 0.000 2.272 155 L HA 0.366 4.706 4.340 0.000 0.000 0.289 155 L C -0.343 176.201 176.870 -0.544 0.000 1.032 155 L CA -0.486 53.869 54.840 -0.808 0.000 0.810 155 L CB 1.061 42.068 42.059 -1.753 0.000 1.205 155 L HN 0.685 nan 8.230 nan 0.000 0.422 156 Q N 5.283 124.861 119.800 -0.369 0.000 2.257 156 Q HA 0.539 4.879 4.340 0.000 0.000 0.255 156 Q C -1.383 174.329 176.000 -0.479 0.000 0.920 156 Q CA -0.438 55.153 55.803 -0.353 0.000 0.927 156 Q CB 1.135 29.752 28.738 -0.202 0.000 1.229 156 Q HN 0.779 nan 8.270 nan 0.000 0.433 157 I N 5.076 125.287 120.570 -0.598 0.000 2.495 157 I HA 0.354 4.524 4.170 0.000 0.000 0.277 157 I C -0.200 175.611 176.117 -0.511 0.000 1.045 157 I CA -0.654 60.188 61.300 -0.764 0.000 1.135 157 I CB 1.081 38.493 38.000 -0.980 0.000 1.241 157 I HN 0.516 nan 8.210 nan 0.000 0.469 158 R N 3.685 123.965 120.500 -0.367 0.000 2.590 158 R HA 0.232 4.573 4.340 0.000 0.000 0.274 158 R C 0.911 177.086 176.300 -0.208 0.000 1.061 158 R CA 0.157 56.117 56.100 -0.232 0.000 1.081 158 R CB 0.459 30.668 30.300 -0.152 0.000 0.984 158 R HN 0.893 nan 8.270 nan 0.000 0.448 159 G N 3.318 112.027 108.800 -0.152 0.000 2.386 159 G HA2 -0.289 3.671 3.960 0.000 0.000 0.295 159 G HA3 -0.289 3.671 3.960 0.000 0.000 0.295 159 G C 0.227 175.049 174.900 -0.129 0.000 0.979 159 G CA 0.063 45.096 45.100 -0.110 0.000 1.193 159 G HN 0.700 nan 8.290 nan 0.000 0.508 160 I N -0.360 120.106 120.570 -0.174 0.000 2.752 160 I HA 0.311 4.481 4.170 0.000 0.000 0.287 160 I C 0.857 176.926 176.117 -0.080 0.000 1.188 160 I CA 0.235 61.426 61.300 -0.182 0.000 1.427 160 I CB 0.257 38.102 38.000 -0.258 0.000 1.365 160 I HN 0.429 nan 8.210 nan 0.000 0.585 161 K N 6.541 126.915 120.400 -0.043 0.000 2.306 161 K HA 0.317 4.637 4.320 0.000 0.000 0.236 161 K C 0.295 176.914 176.600 0.032 0.000 1.013 161 K CA -1.046 55.245 56.287 0.006 0.000 0.857 161 K CB 1.123 33.639 32.500 0.026 0.000 1.214 161 K HN 0.345 nan 8.250 nan 0.000 0.449 162 K N 0.980 121.406 120.400 0.043 0.000 2.147 162 K HA -0.111 4.209 4.320 0.000 0.000 0.205 162 K C 1.107 177.758 176.600 0.086 0.000 1.049 162 K CA 2.082 58.404 56.287 0.059 0.000 0.936 162 K CB -0.324 32.206 32.500 0.049 0.000 0.722 162 K HN 0.826 nan 8.250 nan 0.000 0.446 163 T N -1.196 113.413 114.554 0.091 0.000 3.163 163 T HA 0.008 4.358 4.350 0.000 0.000 0.260 163 T C 0.857 175.671 174.700 0.190 0.000 1.156 163 T CA 0.558 62.731 62.100 0.120 0.000 1.072 163 T CB 0.044 68.971 68.868 0.099 0.000 0.937 163 T HN 0.097 nan 8.240 nan 0.000 0.528 164 D N 1.214 121.722 120.400 0.179 0.000 2.366 164 D HA 0.106 4.746 4.640 0.000 0.000 0.205 164 D C 0.708 177.146 176.300 0.230 0.000 1.022 164 D CA 0.130 54.277 54.000 0.245 0.000 0.868 164 D CB 0.169 41.048 40.800 0.131 0.000 0.953 164 D HN 0.647 nan 8.370 nan 0.000 0.514 165 E N 0.389 120.698 120.200 0.180 0.000 2.422 165 E HA 0.393 4.743 4.350 0.000 0.000 0.260 165 E C 0.836 177.575 176.600 0.231 0.000 1.108 165 E CA 0.021 56.533 56.400 0.186 0.000 0.943 165 E CB 0.729 30.510 29.700 0.135 0.000 0.961 165 E HN 0.129 nan 8.360 nan 0.000 0.443 166 G N 0.368 109.308 108.800 0.234 0.000 2.302 166 G HA2 -0.053 3.907 3.960 0.000 0.000 0.276 166 G HA3 -0.053 3.907 3.960 0.000 0.000 0.276 166 G C -1.029 173.993 174.900 0.203 0.000 1.316 166 G CA -0.862 44.363 45.100 0.209 0.000 0.988 166 G HN 0.422 nan 8.290 nan 0.000 0.479 167 T N 1.100 115.733 114.554 0.131 0.000 2.743 167 T HA 0.591 4.941 4.350 0.000 0.000 0.293 167 T C -1.132 173.586 174.700 0.030 0.000 0.945 167 T CA 0.372 62.551 62.100 0.131 0.000 1.030 167 T CB 0.575 69.495 68.868 0.087 0.000 0.912 167 T HN 0.394 nan 8.240 nan 0.000 0.483 168 Y N 2.115 122.515 120.300 0.167 0.000 2.341 168 Y HA 0.485 5.035 4.550 0.000 0.000 0.338 168 Y C 0.533 176.579 175.900 0.243 0.000 0.965 168 Y CA -1.109 57.148 58.100 0.261 0.000 1.108 168 Y CB 1.371 40.036 38.460 0.343 0.000 1.180 168 Y HN 0.454 nan 8.280 nan 0.000 0.458 169 R N 2.782 123.429 120.500 0.246 0.000 2.346 169 R HA 0.580 4.920 4.340 0.000 0.000 0.311 169 R C -1.311 174.866 176.300 -0.206 0.000 0.983 169 R CA -0.483 55.638 56.100 0.035 0.000 0.880 169 R CB 0.821 31.084 30.300 -0.061 0.000 1.100 169 R HN 0.839 nan 8.270 nan 0.000 0.453 170 c N 5.022 123.329 118.600 -0.487 0.000 2.225 170 c HA 0.346 4.916 4.570 0.000 0.000 0.328 170 c C -0.192 173.737 174.090 -0.268 0.000 1.187 170 c CA -0.345 55.419 56.329 -0.942 0.000 1.665 170 c CB -0.240 41.704 42.510 -0.944 0.000 2.253 170 c HN 0.899 nan 8.230 nan 0.000 0.497 171 E N 3.925 124.013 120.200 -0.186 0.000 2.158 171 E HA 0.585 4.935 4.350 0.000 0.000 0.271 171 E C -0.131 176.514 176.600 0.075 0.000 0.911 171 E CA -0.266 56.173 56.400 0.064 0.000 0.767 171 E CB 1.570 31.285 29.700 0.024 0.000 1.120 171 E HN 0.905 nan 8.360 nan 0.000 0.405 172 G N 4.057 112.951 108.800 0.157 0.000 2.461 172 G HA2 0.541 4.501 3.960 0.000 0.000 0.323 172 G HA3 0.541 4.501 3.960 0.000 0.000 0.323 172 G C -0.769 174.164 174.900 0.055 0.000 1.229 172 G CA -0.571 44.562 45.100 0.054 0.000 0.941 172 G HN 0.469 nan 8.290 nan 0.000 0.477 173 R N 1.119 121.639 120.500 0.034 0.000 2.837 173 R HA 0.470 4.811 4.340 0.000 0.000 0.271 173 R C -1.080 175.236 176.300 0.027 0.000 0.993 173 R CA -1.024 55.099 56.100 0.038 0.000 0.931 173 R CB 2.362 32.687 30.300 0.042 0.000 1.206 173 R HN 0.285 nan 8.270 nan 0.000 0.474 174 I N 3.764 124.354 120.570 0.032 0.000 2.428 174 I HA 0.225 4.395 4.170 0.000 0.000 0.279 174 I C 0.196 176.333 176.117 0.033 0.000 1.040 174 I CA -0.613 60.707 61.300 0.033 0.000 1.171 174 I CB 0.833 38.861 38.000 0.047 0.000 1.312 174 I HN 0.472 nan 8.210 nan 0.000 0.470 175 L N 5.575 126.814 121.223 0.028 0.000 2.559 175 L HA 0.033 4.373 4.340 0.000 0.000 0.282 175 L C 1.556 178.439 176.870 0.023 0.000 1.232 175 L CA 0.565 55.420 54.840 0.025 0.000 0.885 175 L CB 0.146 42.219 42.059 0.023 0.000 1.131 175 L HN 0.847 nan 8.230 nan 0.000 0.498 176 A N 2.278 125.110 122.820 0.020 0.000 3.396 176 A HA -0.259 4.061 4.320 0.000 0.000 0.267 176 A C 1.710 179.303 177.584 0.015 0.000 1.139 176 A CA 1.940 53.986 52.037 0.016 0.000 1.115 176 A CB -1.248 17.760 19.000 0.014 0.000 1.133 176 A HN 0.894 nan 8.150 nan 0.000 0.920 177 R N -2.046 118.467 120.500 0.020 0.000 2.344 177 R HA 0.393 4.733 4.340 0.000 0.000 0.209 177 R C 1.691 178.005 176.300 0.023 0.000 0.886 177 R CA 0.818 56.930 56.100 0.020 0.000 1.040 177 R CB 0.297 30.614 30.300 0.027 0.000 1.114 177 R HN 1.595 nan 8.270 nan 0.000 0.547 178 G N 1.994 110.811 108.800 0.028 0.000 2.179 178 G HA2 -0.355 3.605 3.960 0.000 0.000 0.260 178 G HA3 -0.355 3.605 3.960 0.000 0.000 0.260 178 G C -0.013 174.912 174.900 0.041 0.000 0.977 178 G CA 0.445 45.563 45.100 0.031 0.000 0.641 178 G HN 0.434 nan 8.290 nan 0.000 0.533 179 E N 0.153 120.382 120.200 0.048 0.000 2.360 179 E HA 0.595 4.945 4.350 0.000 0.000 0.269 179 E C -0.024 176.611 176.600 0.059 0.000 1.022 179 E CA -0.444 55.990 56.400 0.058 0.000 0.887 179 E CB 0.498 30.241 29.700 0.073 0.000 0.990 179 E HN 0.546 nan 8.360 nan 0.000 0.426 180 I N 3.697 124.310 120.570 0.072 0.000 2.752 180 I HA 0.435 4.605 4.170 0.000 0.000 0.295 180 I C -1.843 174.350 176.117 0.128 0.000 1.219 180 I CA -0.728 60.631 61.300 0.099 0.000 1.030 180 I CB 2.082 40.149 38.000 0.112 0.000 1.259 180 I HN 0.570 nan 8.210 nan 0.000 0.423 181 N N 5.146 123.953 118.700 0.177 0.000 2.591 181 N HA 0.678 5.419 4.740 0.000 0.000 0.263 181 N C -1.817 173.957 175.510 0.441 0.000 1.308 181 N CA -0.240 52.940 53.050 0.217 0.000 0.837 181 N CB 2.311 40.885 38.487 0.145 0.000 1.548 181 N HN 0.557 nan 8.380 nan 0.000 0.493 182 F N -0.844 119.278 119.950 0.288 0.000 2.686 182 F HA 0.759 5.286 4.527 0.000 0.000 0.311 182 F C -1.283 174.201 175.800 -0.527 0.000 1.128 182 F CA -0.937 57.064 58.000 0.001 0.000 0.946 182 F CB 1.278 40.249 39.000 -0.047 0.000 1.336 182 F HN 0.301 nan 8.300 nan 0.000 0.457 183 K N 1.242 121.288 120.400 -0.591 0.000 2.565 183 K HA 0.372 4.692 4.320 0.000 0.000 0.249 183 K C -2.118 174.394 176.600 -0.146 0.000 0.958 183 K CA -0.380 55.535 56.287 -0.620 0.000 0.806 183 K CB 1.350 33.146 32.500 -1.172 0.000 1.194 183 K HN 0.662 nan 8.250 nan 0.000 0.434 184 D N 4.208 124.633 120.400 0.041 0.000 2.277 184 D HA 0.312 4.952 4.640 0.000 0.000 0.249 184 D C -0.208 176.137 176.300 0.075 0.000 1.134 184 D CA 0.045 54.102 54.000 0.095 0.000 0.863 184 D CB 0.862 41.739 40.800 0.128 0.000 1.143 184 D HN 0.473 nan 8.370 nan 0.000 0.458 185 I N 2.087 122.748 120.570 0.152 0.000 2.406 185 I HA 0.099 4.269 4.170 0.000 0.000 0.290 185 I C 0.006 176.253 176.117 0.218 0.000 0.999 185 I CA -0.881 60.524 61.300 0.176 0.000 1.124 185 I CB 1.897 40.044 38.000 0.245 0.000 1.289 185 I HN -0.018 nan 8.210 nan 0.000 0.441 186 Q N 4.914 124.807 119.800 0.155 0.000 2.337 186 Q HA 0.321 4.661 4.340 0.000 0.000 0.255 186 Q C -1.005 175.093 176.000 0.164 0.000 0.997 186 Q CA -0.130 55.767 55.803 0.156 0.000 0.925 186 Q CB 1.135 29.933 28.738 0.100 0.000 1.212 186 Q HN 0.459 nan 8.270 nan 0.000 0.436 187 V N 6.421 126.467 119.914 0.219 0.000 2.385 187 V HA 0.346 4.466 4.120 0.000 0.000 0.269 187 V C 0.137 176.333 176.094 0.169 0.000 1.043 187 V CA -0.347 62.068 62.300 0.191 0.000 0.906 187 V CB 0.775 32.636 31.823 0.064 0.000 0.995 187 V HN 0.715 nan 8.190 nan 0.000 0.467 188 I N 5.596 126.256 120.570 0.149 0.000 2.404 188 I HA 0.525 4.696 4.170 0.000 0.000 0.293 188 I C -0.185 176.003 176.117 0.118 0.000 0.992 188 I CA -0.425 60.937 61.300 0.103 0.000 1.149 188 I CB 1.997 40.026 38.000 0.047 0.000 1.315 188 I HN 0.324 nan 8.210 nan 0.000 0.446 189 V N 0.000 119.971 119.914 0.094 0.000 2.409 189 V HA 0.000 4.120 4.120 0.000 0.000 0.244 189 V CA 0.000 62.351 62.300 0.085 0.000 1.235 189 V CB 0.000 31.865 31.823 0.070 0.000 1.184 189 V HN 0.000 nan 8.190 nan 0.000 0.556