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 1y0a_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.125 176.094 0.051 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 2 H N 1.291 120.338 119.070 -0.040 0.000 2.360 2 H HA 0.527 5.082 4.556 -0.002 0.000 0.233 2 H C -1.686 173.615 175.328 -0.045 0.000 1.473 2 H CA -0.354 55.672 56.048 -0.037 0.000 1.352 2 H CB 0.736 30.482 29.762 -0.027 0.000 1.493 2 H HN 0.327 nan 8.280 nan 0.000 0.533 3 L N 4.163 125.236 121.223 -0.250 0.000 2.262 3 L HA 0.126 4.464 4.340 -0.002 0.000 0.288 3 L C 0.896 177.589 176.870 -0.295 0.000 1.035 3 L CA -0.227 54.450 54.840 -0.271 0.000 0.820 3 L CB 1.378 43.330 42.059 -0.179 0.000 1.204 3 L HN 0.560 nan 8.230 nan 0.000 0.424 4 T N 3.019 117.371 114.554 -0.337 0.000 2.855 4 T HA 0.178 4.527 4.350 -0.002 0.000 0.314 4 T C -1.436 173.173 174.700 -0.151 0.000 1.077 4 T CA -0.964 60.998 62.100 -0.230 0.000 1.095 4 T CB 0.777 69.533 68.868 -0.187 0.000 0.987 4 T HN 0.528 nan 8.240 nan 0.000 0.546 5 P HA -0.202 nan 4.420 nan 0.000 0.215 5 P C 1.333 178.584 177.300 -0.082 0.000 1.157 5 P CA 1.634 64.683 63.100 -0.085 0.000 0.874 5 P CB -0.037 31.626 31.700 -0.062 0.000 0.790 6 E N 0.448 120.602 120.200 -0.076 0.000 2.338 6 E HA -0.158 4.191 4.350 -0.002 0.000 0.197 6 E C 1.640 178.193 176.600 -0.079 0.000 1.007 6 E CA 0.878 57.239 56.400 -0.065 0.000 0.849 6 E CB -0.561 29.108 29.700 -0.052 0.000 0.774 6 E HN 0.410 nan 8.360 nan 0.000 0.506 7 E N 1.188 121.324 120.200 -0.107 0.000 2.122 7 E HA -0.076 4.272 4.350 -0.002 0.000 0.190 7 E C 1.983 178.497 176.600 -0.144 0.000 0.977 7 E CA 0.619 56.943 56.400 -0.127 0.000 0.820 7 E CB 0.056 29.664 29.700 -0.153 0.000 0.770 7 E HN 0.101 nan 8.360 nan 0.000 0.462 8 K N 1.064 121.382 120.400 -0.137 0.000 2.148 8 K HA -0.119 4.200 4.320 -0.002 0.000 0.204 8 K C 2.244 178.779 176.600 -0.107 0.000 1.050 8 K CA 1.459 57.663 56.287 -0.139 0.000 0.942 8 K CB 0.017 32.442 32.500 -0.124 0.000 0.724 8 K HN 0.057 nan 8.250 nan 0.000 0.446 9 S N -0.271 115.381 115.700 -0.080 0.000 2.395 9 S HA 0.008 4.476 4.470 -0.002 0.000 0.225 9 S C 2.178 176.759 174.600 -0.031 0.000 1.027 9 S CA 0.627 58.798 58.200 -0.048 0.000 0.965 9 S CB -0.197 62.980 63.200 -0.037 0.000 0.812 9 S HN 0.329 nan 8.310 nan 0.000 0.482 10 A N 1.444 124.237 122.820 -0.044 0.000 1.933 10 A HA 0.078 4.396 4.320 -0.002 0.000 0.218 10 A C 2.390 179.981 177.584 0.011 0.000 1.175 10 A CA 1.696 53.722 52.037 -0.018 0.000 0.628 10 A CB -1.126 17.854 19.000 -0.034 0.000 0.814 10 A HN 0.476 nan 8.150 nan 0.000 0.444 11 V N -0.641 119.218 119.914 -0.093 0.000 2.270 11 V HA -0.215 3.904 4.120 -0.002 0.000 0.245 11 V C 2.746 178.884 176.094 0.073 0.000 1.043 11 V CA 2.492 64.675 62.300 -0.195 0.000 1.014 11 V CB -1.231 30.310 31.823 -0.470 0.000 0.645 11 V HN 0.578 nan 8.190 nan 0.000 0.447 12 T N 0.223 114.788 114.554 0.018 0.000 2.746 12 T HA -0.157 4.192 4.350 -0.002 0.000 0.267 12 T C 2.052 176.838 174.700 0.144 0.000 1.039 12 T CA 1.638 63.789 62.100 0.086 0.000 1.142 12 T CB -0.424 68.448 68.868 0.008 0.000 0.866 12 T HN 0.564 nan 8.240 nan 0.000 0.444 13 A N 1.110 123.985 122.820 0.092 0.000 1.865 13 A HA -0.060 4.258 4.320 -0.002 0.000 0.217 13 A C 2.255 179.895 177.584 0.093 0.000 1.191 13 A CA 1.522 53.606 52.037 0.078 0.000 0.623 13 A CB -0.952 18.074 19.000 0.043 0.000 0.826 13 A HN 0.420 nan 8.150 nan 0.000 0.444 14 L N -1.349 119.939 121.223 0.108 0.000 2.017 14 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 14 L C 2.341 179.268 176.870 0.095 0.000 1.073 14 L CA 1.737 56.572 54.840 -0.009 0.000 0.745 14 L CB -0.479 41.564 42.059 -0.028 0.000 0.894 14 L HN 0.685 nan 8.230 nan 0.000 0.432 15 W N 0.311 121.684 121.300 0.121 0.000 2.341 15 W HA -0.197 4.461 4.660 -0.003 0.000 0.283 15 W C 1.897 178.489 176.519 0.120 0.000 1.215 15 W CA 1.274 58.717 57.345 0.163 0.000 1.211 15 W CB -0.309 29.273 29.460 0.203 0.000 1.131 15 W HN 0.405 nan 8.180 nan 0.000 0.552 16 G N 0.442 109.349 108.800 0.178 0.000 2.448 16 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.219 16 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.219 16 G C 1.500 176.421 174.900 0.035 0.000 1.127 16 G CA 0.661 45.819 45.100 0.095 0.000 0.766 16 G HN 0.257 nan 8.290 nan 0.000 0.552 17 K N -0.161 120.272 120.400 0.054 0.000 2.400 17 K HA 0.184 4.503 4.320 -0.002 0.000 0.194 17 K C 0.248 176.920 176.600 0.120 0.000 1.033 17 K CA -0.230 56.140 56.287 0.138 0.000 1.021 17 K CB 0.695 33.387 32.500 0.320 0.000 0.808 17 K HN 0.136 nan 8.250 nan 0.000 0.505 18 V N 3.084 122.962 119.914 -0.060 0.000 2.614 18 V HA -0.002 4.116 4.120 -0.002 0.000 0.291 18 V C 0.220 176.163 176.094 -0.251 0.000 1.049 18 V CA -0.670 61.484 62.300 -0.244 0.000 1.038 18 V CB 0.917 32.271 31.823 -0.782 0.000 0.980 18 V HN 0.228 nan 8.190 nan 0.000 0.481 19 N N 4.350 122.943 118.700 -0.179 0.000 2.558 19 N HA 0.066 4.805 4.740 -0.002 0.000 0.233 19 N C 0.802 176.228 175.510 -0.141 0.000 1.038 19 N CA 0.031 53.009 53.050 -0.120 0.000 0.934 19 N CB 1.408 39.853 38.487 -0.069 0.000 1.175 19 N HN 0.544 nan 8.380 nan 0.000 0.512 20 V N 2.469 122.305 119.914 -0.129 0.000 2.469 20 V HA -0.186 3.933 4.120 -0.002 0.000 0.251 20 V C 1.262 177.342 176.094 -0.023 0.000 1.064 20 V CA 1.874 64.134 62.300 -0.066 0.000 1.066 20 V CB -0.236 31.624 31.823 0.061 0.000 0.667 20 V HN 0.464 nan 8.190 nan 0.000 0.461 21 D N 0.387 120.776 120.400 -0.017 0.000 2.092 21 D HA -0.227 4.411 4.640 -0.002 0.000 0.193 21 D C 2.105 178.393 176.300 -0.020 0.000 0.994 21 D CA 2.149 56.145 54.000 -0.008 0.000 0.828 21 D CB -0.251 40.546 40.800 -0.006 0.000 0.963 21 D HN 0.862 nan 8.370 nan 0.000 0.450 22 E N 0.982 121.165 120.200 -0.030 0.000 2.028 22 E HA -0.135 4.214 4.350 -0.002 0.000 0.191 22 E C 2.200 178.776 176.600 -0.040 0.000 0.988 22 E CA 0.965 57.353 56.400 -0.019 0.000 0.799 22 E CB -0.036 29.664 29.700 0.000 0.000 0.755 22 E HN -0.009 nan 8.360 nan 0.000 0.447 23 V N 1.340 121.190 119.914 -0.108 0.000 2.407 23 V HA -0.177 3.942 4.120 -0.002 0.000 0.248 23 V C 2.503 178.527 176.094 -0.117 0.000 1.055 23 V CA 1.858 64.039 62.300 -0.198 0.000 1.049 23 V CB -0.969 30.659 31.823 -0.325 0.000 0.662 23 V HN 0.550 nan 8.190 nan 0.000 0.455 24 G N 0.268 109.030 108.800 -0.064 0.000 2.459 24 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.217 24 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.217 24 G C 1.659 176.542 174.900 -0.029 0.000 1.183 24 G CA 0.961 46.042 45.100 -0.032 0.000 0.776 24 G HN 0.572 nan 8.290 nan 0.000 0.552 25 G N 0.176 108.962 108.800 -0.023 0.000 2.440 25 G HA2 -0.158 3.800 3.960 -0.002 0.000 0.218 25 G HA3 -0.158 3.800 3.960 -0.002 0.000 0.218 25 G C 1.667 176.554 174.900 -0.022 0.000 1.154 25 G CA 1.113 46.203 45.100 -0.016 0.000 0.767 25 G HN 0.413 nan 8.290 nan 0.000 0.552 26 E N 0.468 120.652 120.200 -0.027 0.000 2.072 26 E HA -0.027 4.322 4.350 -0.002 0.000 0.191 26 E C 2.965 179.538 176.600 -0.044 0.000 0.985 26 E CA 0.930 57.316 56.400 -0.024 0.000 0.801 26 E CB -0.186 29.514 29.700 0.001 0.000 0.750 26 E HN 0.360 nan 8.360 nan 0.000 0.452 27 A N 1.026 123.810 122.820 -0.060 0.000 1.897 27 A HA -0.128 4.190 4.320 -0.002 0.000 0.215 27 A C 2.193 179.759 177.584 -0.029 0.000 1.181 27 A CA 0.874 52.877 52.037 -0.057 0.000 0.620 27 A CB -0.540 18.410 19.000 -0.085 0.000 0.821 27 A HN 0.216 nan 8.150 nan 0.000 0.443 28 L N 0.049 121.259 121.223 -0.021 0.000 2.056 28 L HA 0.003 4.341 4.340 -0.002 0.000 0.207 28 L C 2.450 179.296 176.870 -0.040 0.000 1.078 28 L CA 2.142 56.975 54.840 -0.013 0.000 0.749 28 L CB -0.902 41.161 42.059 0.006 0.000 0.901 28 L HN 0.325 nan 8.230 nan 0.000 0.433 29 G N -0.931 107.845 108.800 -0.040 0.000 2.459 29 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.217 29 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.217 29 G C 1.762 176.628 174.900 -0.057 0.000 1.183 29 G CA 0.784 45.856 45.100 -0.047 0.000 0.776 29 G HN 0.346 nan 8.290 nan 0.000 0.552 30 R N -0.575 119.891 120.500 -0.057 0.000 2.105 30 R HA -0.016 4.323 4.340 -0.002 0.000 0.239 30 R C 2.524 178.776 176.300 -0.080 0.000 1.135 30 R CA 1.086 57.139 56.100 -0.079 0.000 0.967 30 R CB -0.464 29.790 30.300 -0.077 0.000 0.861 30 R HN 0.383 nan 8.270 nan 0.000 0.442 31 L N 1.097 122.307 121.223 -0.022 0.000 2.012 31 L HA -0.172 4.166 4.340 -0.002 0.000 0.210 31 L C 1.937 178.794 176.870 -0.022 0.000 1.073 31 L CA 1.712 56.578 54.840 0.044 0.000 0.748 31 L CB -0.260 41.847 42.059 0.081 0.000 0.891 31 L HN 0.132 nan 8.230 nan 0.000 0.431 32 L N -1.869 119.329 121.223 -0.042 0.000 2.201 32 L HA -0.145 4.193 4.340 -0.002 0.000 0.212 32 L C 2.282 179.095 176.870 -0.095 0.000 1.105 32 L CA 0.596 55.407 54.840 -0.048 0.000 0.775 32 L CB -0.644 41.389 42.059 -0.042 0.000 0.913 32 L HN 0.160 nan 8.230 nan 0.000 0.440 33 V N -0.874 118.968 119.914 -0.121 0.000 2.331 33 V HA -0.142 3.977 4.120 -0.002 0.000 0.242 33 V C 2.339 178.288 176.094 -0.242 0.000 1.034 33 V CA 1.127 63.341 62.300 -0.142 0.000 1.027 33 V CB 0.134 31.887 31.823 -0.116 0.000 0.667 33 V HN 0.144 nan 8.190 nan 0.000 0.457 34 V N -1.334 118.357 119.914 -0.371 0.000 2.453 34 V HA -0.124 3.995 4.120 -0.002 0.000 0.247 34 V C 0.830 176.329 176.094 -0.991 0.000 1.048 34 V CA 1.358 63.244 62.300 -0.690 0.000 1.049 34 V CB -0.621 30.711 31.823 -0.818 0.000 0.672 34 V HN 0.618 nan 8.190 nan 0.000 0.457 35 Y N 0.111 120.146 120.300 -0.442 0.000 2.747 35 Y HA 0.404 4.953 4.550 -0.003 0.000 0.362 35 Y C -1.727 173.666 175.900 -0.846 0.000 1.026 35 Y CA -3.117 54.361 58.100 -1.036 0.000 1.135 35 Y CB 0.192 37.924 38.460 -1.213 0.000 1.175 35 Y HN 0.153 nan 8.280 nan 0.000 0.643 36 P HA -0.211 nan 4.420 nan 0.000 0.220 36 P C 1.193 178.501 177.300 0.014 0.000 1.144 36 P CA 1.639 64.681 63.100 -0.097 0.000 0.800 36 P CB -0.080 31.621 31.700 0.002 0.000 0.772 37 W N 0.870 122.223 121.300 0.088 0.000 2.392 37 W HA -0.131 4.527 4.660 -0.003 0.000 0.279 37 W C 1.758 178.300 176.519 0.039 0.000 1.225 37 W CA 1.580 58.948 57.345 0.039 0.000 1.233 37 W CB -2.607 26.872 29.460 0.033 0.000 1.122 37 W HN -0.023 nan 8.180 nan 0.000 0.561 38 T N -1.246 113.278 114.554 -0.050 0.000 3.025 38 T HA -0.185 4.163 4.350 -0.002 0.000 0.270 38 T C 1.500 176.362 174.700 0.269 0.000 1.126 38 T CA 1.534 63.729 62.100 0.159 0.000 1.105 38 T CB -0.551 68.380 68.868 0.105 0.000 0.884 38 T HN 0.498 nan 8.240 nan 0.000 0.522 39 Q N 0.975 120.866 119.800 0.151 0.000 2.364 39 Q HA -0.062 4.276 4.340 -0.002 0.000 0.207 39 Q C 2.548 178.563 176.000 0.025 0.000 0.970 39 Q CA 0.984 56.900 55.803 0.188 0.000 0.888 39 Q CB -0.295 28.503 28.738 0.099 0.000 0.951 39 Q HN 0.768 nan 8.270 nan 0.000 0.469 40 R N 0.107 120.499 120.500 -0.180 0.000 2.170 40 R HA -0.171 4.168 4.340 -0.002 0.000 0.242 40 R C 1.070 176.999 176.300 -0.618 0.000 1.145 40 R CA 1.626 57.466 56.100 -0.434 0.000 0.984 40 R CB -0.582 29.355 30.300 -0.606 0.000 0.869 40 R HN 0.237 nan 8.270 nan 0.000 0.455 41 F N -0.254 119.462 119.950 -0.389 0.000 2.789 41 F HA 0.236 4.763 4.527 0.000 0.000 0.300 41 F C 0.547 175.724 175.800 -1.039 0.000 1.132 41 F CA 0.017 57.559 58.000 -0.764 0.000 1.404 41 F CB 0.309 38.684 39.000 -1.043 0.000 1.114 41 F HN -0.122 nan 8.300 nan 0.000 0.584 42 F N 0.293 120.111 119.950 -0.221 0.000 2.908 42 F HA 0.181 4.707 4.527 -0.003 0.000 0.328 42 F C 1.593 177.231 175.800 -0.271 0.000 1.211 42 F CA -0.608 57.067 58.000 -0.542 0.000 1.291 42 F CB -0.452 38.067 39.000 -0.800 0.000 0.962 42 F HN 0.039 nan 8.300 nan 0.000 0.505 43 E N -0.356 119.812 120.200 -0.053 0.000 2.338 43 E HA -0.149 4.200 4.350 -0.002 0.000 0.197 43 E C 1.525 178.175 176.600 0.084 0.000 1.007 43 E CA 1.358 57.769 56.400 0.020 0.000 0.849 43 E CB -0.198 29.496 29.700 -0.011 0.000 0.774 43 E HN 0.419 nan 8.360 nan 0.000 0.506 44 S N -0.206 115.566 115.700 0.121 0.000 2.593 44 S HA 0.097 4.566 4.470 -0.002 0.000 0.217 44 S C 1.385 176.204 174.600 0.366 0.000 0.966 44 S CA -0.346 57.977 58.200 0.205 0.000 0.914 44 S CB -0.656 62.661 63.200 0.195 0.000 0.776 44 S HN 0.328 nan 8.310 nan 0.000 0.523 45 F N 2.321 122.330 119.950 0.098 0.000 2.780 45 F HA 0.287 4.813 4.527 -0.002 0.000 0.299 45 F C 1.968 177.799 175.800 0.051 0.000 1.146 45 F CA -0.014 58.035 58.000 0.081 0.000 1.428 45 F CB -0.025 39.032 39.000 0.095 0.000 1.115 45 F HN 0.563 nan 8.300 nan 0.000 0.583 46 G N 0.810 109.746 108.800 0.225 0.000 2.481 46 G HA2 -0.312 3.646 3.960 -0.002 0.000 0.230 46 G HA3 -0.312 3.646 3.960 -0.002 0.000 0.230 46 G C -0.908 174.058 174.900 0.110 0.000 1.210 46 G CA -0.333 44.844 45.100 0.128 0.000 0.936 46 G HN 0.183 nan 8.290 nan 0.000 0.583 47 D N 1.195 121.641 120.400 0.077 0.000 2.363 47 D HA 0.416 5.055 4.640 -0.002 0.000 0.263 47 D C 1.239 177.575 176.300 0.059 0.000 1.258 47 D CA 0.350 54.383 54.000 0.056 0.000 0.907 47 D CB -0.060 40.762 40.800 0.036 0.000 1.107 47 D HN 0.488 nan 8.370 nan 0.000 0.495 48 L N 2.953 124.209 121.223 0.055 0.000 3.267 48 L HA 0.082 4.420 4.340 -0.002 0.000 0.289 48 L C 1.911 178.796 176.870 0.026 0.000 1.260 48 L CA -0.158 54.709 54.840 0.046 0.000 1.034 48 L CB 0.157 42.255 42.059 0.064 0.000 1.413 48 L HN 0.364 nan 8.230 nan 0.000 0.594 49 S N -0.849 114.865 115.700 0.023 0.000 2.399 49 S HA -0.065 4.403 4.470 -0.002 0.000 0.231 49 S C 1.049 175.652 174.600 0.005 0.000 1.022 49 S CA 1.130 59.338 58.200 0.014 0.000 0.983 49 S CB -0.427 62.782 63.200 0.015 0.000 0.803 49 S HN 0.523 nan 8.310 nan 0.000 0.480 50 T N -3.694 110.861 114.554 0.001 0.000 2.812 50 T HA 0.593 4.942 4.350 -0.002 0.000 0.294 50 T C -2.801 171.890 174.700 -0.015 0.000 1.159 50 T CA -1.664 60.431 62.100 -0.009 0.000 1.008 50 T CB 1.309 70.172 68.868 -0.008 0.000 1.289 50 T HN -0.193 nan 8.240 nan 0.000 0.514 51 P HA -0.038 nan 4.420 nan 0.000 0.215 51 P C 1.007 178.291 177.300 -0.027 0.000 1.153 51 P CA 1.083 64.163 63.100 -0.034 0.000 0.853 51 P CB -0.004 31.670 31.700 -0.043 0.000 0.788 52 D N -0.470 119.917 120.400 -0.021 0.000 2.144 52 D HA -0.109 4.530 4.640 -0.002 0.000 0.200 52 D C 1.976 178.269 176.300 -0.012 0.000 0.978 52 D CA 1.422 55.411 54.000 -0.017 0.000 0.833 52 D CB -0.534 40.257 40.800 -0.015 0.000 0.961 52 D HN 0.092 nan 8.370 nan 0.000 0.470 53 A N 1.093 123.909 122.820 -0.006 0.000 1.908 53 A HA -0.146 4.173 4.320 -0.002 0.000 0.218 53 A C 2.584 180.172 177.584 0.006 0.000 1.181 53 A CA 1.321 53.360 52.037 0.002 0.000 0.627 53 A CB -0.734 18.271 19.000 0.009 0.000 0.818 53 A HN 0.134 nan 8.150 nan 0.000 0.445 54 V N 0.119 120.033 119.914 -0.000 0.000 2.239 54 V HA -0.260 3.858 4.120 -0.002 0.000 0.242 54 V C 2.686 178.774 176.094 -0.010 0.000 1.038 54 V CA 1.952 64.251 62.300 -0.001 0.000 1.002 54 V CB -0.754 31.059 31.823 -0.016 0.000 0.641 54 V HN 0.510 nan 8.190 nan 0.000 0.449 55 M N 0.821 120.409 119.600 -0.020 0.000 2.149 55 M HA -0.105 4.374 4.480 -0.002 0.000 0.261 55 M C 2.103 178.392 176.300 -0.018 0.000 1.064 55 M CA 2.197 57.483 55.300 -0.022 0.000 1.102 55 M CB -1.685 30.898 32.600 -0.028 0.000 1.369 55 M HN 0.482 nan 8.290 nan 0.000 0.408 56 G N -0.138 108.653 108.800 -0.015 0.000 2.939 56 G HA2 -0.073 3.885 3.960 -0.002 0.000 0.210 56 G HA3 -0.073 3.885 3.960 -0.002 0.000 0.210 56 G C 0.627 175.517 174.900 -0.017 0.000 1.160 56 G CA -0.285 44.806 45.100 -0.016 0.000 0.770 56 G HN 0.399 nan 8.290 nan 0.000 0.543 57 N N 1.707 120.400 118.700 -0.013 0.000 2.414 57 N HA 0.042 4.780 4.740 -0.002 0.000 0.268 57 N C -1.066 174.415 175.510 -0.048 0.000 1.286 57 N CA -1.292 51.748 53.050 -0.018 0.000 0.896 57 N CB 1.892 40.386 38.487 0.012 0.000 1.093 57 N HN -0.007 nan 8.380 nan 0.000 0.480 58 P HA -0.154 nan 4.420 nan 0.000 0.218 58 P C 0.716 177.936 177.300 -0.133 0.000 1.148 58 P CA 1.457 64.512 63.100 -0.075 0.000 0.822 58 P CB 0.399 32.062 31.700 -0.062 0.000 0.784 59 K N -0.443 119.823 120.400 -0.223 0.000 2.062 59 K HA -0.021 4.297 4.320 -0.002 0.000 0.205 59 K C 2.137 178.442 176.600 -0.492 0.000 1.051 59 K CA 0.975 56.962 56.287 -0.501 0.000 0.941 59 K CB -0.671 31.319 32.500 -0.851 0.000 0.719 59 K HN 0.017 nan 8.250 nan 0.000 0.440 60 V N 2.327 122.123 119.914 -0.198 0.000 2.358 60 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 60 V C 2.147 178.245 176.094 0.006 0.000 1.047 60 V CA 1.632 63.940 62.300 0.014 0.000 1.035 60 V CB -0.366 31.481 31.823 0.040 0.000 0.658 60 V HN 0.285 nan 8.190 nan 0.000 0.452 61 K N 0.379 120.759 120.400 -0.032 0.000 2.063 61 K HA -0.155 4.164 4.320 -0.002 0.000 0.208 61 K C 2.292 178.886 176.600 -0.009 0.000 1.048 61 K CA 1.610 57.886 56.287 -0.019 0.000 0.928 61 K CB -0.448 32.035 32.500 -0.028 0.000 0.713 61 K HN 0.479 nan 8.250 nan 0.000 0.442 62 A N 0.891 123.696 122.820 -0.025 0.000 1.930 62 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 62 A C 1.960 179.574 177.584 0.050 0.000 1.175 62 A CA 1.623 53.657 52.037 -0.005 0.000 0.627 62 A CB -0.652 18.326 19.000 -0.036 0.000 0.815 62 A HN 0.338 nan 8.150 nan 0.000 0.443 63 H N -0.382 118.685 119.070 -0.004 0.000 2.357 63 H HA 0.023 4.578 4.556 -0.002 0.000 0.301 63 H C 2.199 177.592 175.328 0.107 0.000 1.082 63 H CA 1.628 57.744 56.048 0.113 0.000 1.342 63 H CB -0.485 29.447 29.762 0.284 0.000 1.389 63 H HN 0.353 nan 8.280 nan 0.000 0.511 64 G N 0.648 109.476 108.800 0.047 0.000 2.440 64 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.218 64 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.218 64 G C 1.680 176.569 174.900 -0.019 0.000 1.154 64 G CA 0.996 46.095 45.100 -0.001 0.000 0.767 64 G HN 0.510 nan 8.290 nan 0.000 0.552 65 K N 0.679 121.074 120.400 -0.008 0.000 2.097 65 K HA -0.052 4.267 4.320 -0.002 0.000 0.205 65 K C 2.329 178.940 176.600 0.018 0.000 1.050 65 K CA 1.503 57.797 56.287 0.011 0.000 0.938 65 K CB -0.262 32.246 32.500 0.013 0.000 0.718 65 K HN 0.301 nan 8.250 nan 0.000 0.442 66 K N 0.660 121.045 120.400 -0.024 0.000 1.985 66 K HA -0.111 4.207 4.320 -0.002 0.000 0.210 66 K C 2.043 178.635 176.600 -0.013 0.000 1.047 66 K CA 1.610 57.880 56.287 -0.028 0.000 0.932 66 K CB -0.090 32.357 32.500 -0.088 0.000 0.716 66 K HN 0.032 nan 8.250 nan 0.000 0.439 67 V N 1.906 121.761 119.914 -0.099 0.000 2.287 67 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 67 V C 2.362 178.533 176.094 0.128 0.000 1.053 67 V CA 1.603 63.908 62.300 0.009 0.000 1.027 67 V CB -0.344 31.461 31.823 -0.030 0.000 0.646 67 V HN 0.431 nan 8.190 nan 0.000 0.447 68 L N 0.067 121.358 121.223 0.114 0.000 2.275 68 L HA -0.057 4.281 4.340 -0.002 0.000 0.215 68 L C 2.411 179.474 176.870 0.322 0.000 1.119 68 L CA 1.622 56.592 54.840 0.218 0.000 0.790 68 L CB -1.047 41.099 42.059 0.144 0.000 0.919 68 L HN 0.499 nan 8.230 nan 0.000 0.443 69 G N -0.556 108.373 108.800 0.215 0.000 2.421 69 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.216 69 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.216 69 G C 1.714 176.748 174.900 0.223 0.000 1.171 69 G CA 0.760 45.982 45.100 0.204 0.000 0.775 69 G HN 0.488 nan 8.290 nan 0.000 0.543 70 A N 0.255 123.208 122.820 0.223 0.000 1.933 70 A HA 0.037 4.356 4.320 -0.002 0.000 0.218 70 A C 2.195 179.989 177.584 0.350 0.000 1.175 70 A CA 1.607 53.791 52.037 0.247 0.000 0.628 70 A CB -0.552 18.615 19.000 0.278 0.000 0.814 70 A HN 0.428 nan 8.150 nan 0.000 0.444 71 F N 1.318 121.403 119.950 0.224 0.000 2.113 71 F HA -0.158 4.368 4.527 -0.002 0.000 0.297 71 F C 2.547 178.405 175.800 0.096 0.000 1.103 71 F CA 1.909 60.029 58.000 0.199 0.000 1.248 71 F CB -0.148 38.919 39.000 0.112 0.000 0.999 71 F HN 0.216 nan 8.300 nan 0.000 0.475 72 S N 0.267 116.187 115.700 0.366 0.000 2.383 72 S HA -0.222 4.247 4.470 -0.002 0.000 0.229 72 S C 1.474 176.087 174.600 0.022 0.000 1.030 72 S CA 1.511 59.849 58.200 0.229 0.000 1.002 72 S CB -0.543 62.968 63.200 0.519 0.000 0.829 72 S HN 0.443 nan 8.310 nan 0.000 0.467 73 D N 1.430 121.863 120.400 0.056 0.000 2.123 73 D HA -0.037 4.602 4.640 -0.002 0.000 0.196 73 D C 2.186 178.449 176.300 -0.062 0.000 0.992 73 D CA 1.268 55.273 54.000 0.007 0.000 0.833 73 D CB -0.901 39.897 40.800 -0.002 0.000 0.954 73 D HN 0.458 nan 8.370 nan 0.000 0.455 74 G N 0.641 109.346 108.800 -0.158 0.000 2.450 74 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.220 74 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.220 74 G C 1.553 176.305 174.900 -0.246 0.000 1.130 74 G CA 0.149 45.123 45.100 -0.211 0.000 0.760 74 G HN 0.271 nan 8.290 nan 0.000 0.557 75 L N 0.414 121.415 121.223 -0.369 0.000 2.456 75 L HA 0.017 4.356 4.340 -0.002 0.000 0.224 75 L C 2.889 179.571 176.870 -0.313 0.000 1.148 75 L CA 0.939 55.528 54.840 -0.418 0.000 0.825 75 L CB -0.252 41.442 42.059 -0.610 0.000 0.937 75 L HN 0.380 nan 8.230 nan 0.000 0.450 76 A N -1.802 120.823 122.820 -0.325 0.000 2.267 76 A HA 0.019 4.338 4.320 -0.002 0.000 0.213 76 A C 0.535 177.637 177.584 -0.804 0.000 1.192 76 A CA 0.115 51.857 52.037 -0.492 0.000 0.851 76 A CB -0.272 18.421 19.000 -0.512 0.000 0.881 76 A HN 0.501 nan 8.150 nan 0.000 0.494 77 H N -1.225 117.744 119.070 -0.168 0.000 2.674 77 H HA 0.294 4.849 4.556 -0.002 0.000 0.235 77 H C 0.541 175.778 175.328 -0.151 0.000 1.330 77 H CA -0.480 55.474 56.048 -0.157 0.000 1.052 77 H CB 0.484 30.134 29.762 -0.187 0.000 1.954 77 H HN 0.166 nan 8.280 nan 0.000 0.566 78 L N 0.566 121.721 121.223 -0.114 0.000 2.450 78 L HA -0.106 4.233 4.340 -0.002 0.000 0.224 78 L C 1.377 178.201 176.870 -0.077 0.000 1.149 78 L CA 1.445 56.215 54.840 -0.116 0.000 0.816 78 L CB -0.154 41.809 42.059 -0.159 0.000 0.932 78 L HN 0.451 nan 8.230 nan 0.000 0.449 79 D N -1.252 119.115 120.400 -0.056 0.000 2.240 79 D HA -0.037 4.601 4.640 -0.002 0.000 0.206 79 D C 0.642 176.922 176.300 -0.032 0.000 0.963 79 D CA 0.578 54.554 54.000 -0.040 0.000 0.863 79 D CB 0.222 41.004 40.800 -0.032 0.000 0.973 79 D HN 0.165 nan 8.370 nan 0.000 0.501 80 N N 0.075 118.760 118.700 -0.024 0.000 2.711 80 N HA 0.149 4.888 4.740 -0.002 0.000 0.263 80 N C 0.437 175.912 175.510 -0.059 0.000 1.667 80 N CA -0.037 52.987 53.050 -0.044 0.000 0.785 80 N CB 0.127 38.586 38.487 -0.047 0.000 1.231 80 N HN -0.063 nan 8.380 nan 0.000 0.503 81 L N 0.500 121.702 121.223 -0.034 0.000 2.072 81 L HA -0.009 4.330 4.340 -0.002 0.000 0.205 81 L C 1.991 178.891 176.870 0.051 0.000 1.079 81 L CA 0.920 55.787 54.840 0.045 0.000 0.752 81 L CB -0.088 42.023 42.059 0.086 0.000 0.906 81 L HN 0.349 nan 8.230 nan 0.000 0.436 82 K N 0.105 120.449 120.400 -0.093 0.000 2.063 82 K HA -0.137 4.181 4.320 -0.002 0.000 0.208 82 K C 2.113 178.604 176.600 -0.181 0.000 1.048 82 K CA 1.406 57.507 56.287 -0.309 0.000 0.928 82 K CB -0.503 31.648 32.500 -0.583 0.000 0.713 82 K HN 0.398 nan 8.250 nan 0.000 0.442 83 G N 0.958 109.682 108.800 -0.126 0.000 2.433 83 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.216 83 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.216 83 G C 1.514 176.345 174.900 -0.115 0.000 1.186 83 G CA 1.327 46.375 45.100 -0.086 0.000 0.779 83 G HN 0.203 nan 8.290 nan 0.000 0.543 84 T N 0.899 115.326 114.554 -0.212 0.000 2.665 84 T HA -0.129 4.220 4.350 -0.002 0.000 0.268 84 T C 1.814 176.257 174.700 -0.429 0.000 1.035 84 T CA 1.199 63.051 62.100 -0.413 0.000 1.151 84 T CB -0.339 68.171 68.868 -0.597 0.000 0.862 84 T HN 0.271 nan 8.240 nan 0.000 0.438 85 F N 0.560 120.476 119.950 -0.056 0.000 2.732 85 F HA 0.445 4.971 4.527 -0.002 0.000 0.303 85 F C 2.144 177.982 175.800 0.063 0.000 1.110 85 F CA -0.393 57.595 58.000 -0.019 0.000 1.355 85 F CB -0.195 38.770 39.000 -0.058 0.000 1.081 85 F HN 0.103 nan 8.300 nan 0.000 0.565 86 A N 0.463 123.423 122.820 0.233 0.000 1.883 86 A HA -0.234 4.085 4.320 -0.002 0.000 0.217 86 A C 2.369 180.038 177.584 0.142 0.000 1.186 86 A CA 2.475 54.674 52.037 0.269 0.000 0.624 86 A CB -1.249 17.905 19.000 0.256 0.000 0.822 86 A HN 0.394 nan 8.150 nan 0.000 0.444 87 T N -2.483 112.128 114.554 0.095 0.000 2.904 87 T HA -0.036 4.313 4.350 -0.002 0.000 0.267 87 T C 1.664 176.428 174.700 0.107 0.000 1.059 87 T CA 1.278 63.420 62.100 0.070 0.000 1.137 87 T CB -0.294 68.598 68.868 0.039 0.000 0.879 87 T HN 0.078 nan 8.240 nan 0.000 0.467 88 L N 1.632 122.953 121.223 0.164 0.000 2.093 88 L HA 0.123 4.461 4.340 -0.002 0.000 0.208 88 L C 2.935 179.962 176.870 0.263 0.000 1.085 88 L CA 1.278 56.267 54.840 0.248 0.000 0.755 88 L CB -1.363 40.871 42.059 0.292 0.000 0.904 88 L HN 0.414 nan 8.230 nan 0.000 0.435 89 S N -0.598 115.209 115.700 0.178 0.000 2.353 89 S HA -0.227 4.241 4.470 -0.002 0.000 0.222 89 S C 1.875 176.514 174.600 0.065 0.000 1.035 89 S CA 1.657 59.951 58.200 0.156 0.000 1.025 89 S CB -0.119 63.181 63.200 0.165 0.000 0.902 89 S HN 0.547 nan 8.310 nan 0.000 0.440 90 E N 0.293 120.507 120.200 0.023 0.000 2.085 90 E HA -0.158 4.191 4.350 -0.002 0.000 0.194 90 E C 2.096 178.670 176.600 -0.045 0.000 0.994 90 E CA 1.356 57.736 56.400 -0.034 0.000 0.801 90 E CB -0.296 29.394 29.700 -0.015 0.000 0.743 90 E HN 0.426 nan 8.360 nan 0.000 0.453 91 L N 0.415 121.650 121.223 0.021 0.000 2.017 91 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 91 L C 2.017 178.836 176.870 -0.085 0.000 1.073 91 L CA 1.959 56.785 54.840 -0.024 0.000 0.745 91 L CB -0.313 41.752 42.059 0.010 0.000 0.894 91 L HN 0.094 nan 8.230 nan 0.000 0.432 92 H N -2.071 116.979 119.070 -0.032 0.000 2.387 92 H HA -0.200 4.354 4.556 -0.002 0.000 0.299 92 H C 2.353 177.586 175.328 -0.158 0.000 1.099 92 H CA 1.835 57.900 56.048 0.028 0.000 1.315 92 H CB -0.571 29.408 29.762 0.361 0.000 1.380 92 H HN 0.574 nan 8.280 nan 0.000 0.513 93 C N 0.408 119.470 119.300 -0.396 0.000 2.675 93 C HA -0.098 4.361 4.460 -0.002 0.000 0.285 93 C C 2.297 177.085 174.990 -0.338 0.000 1.282 93 C CA 1.117 59.676 59.018 -0.764 0.000 1.708 93 C CB -0.509 26.468 27.740 -1.271 0.000 2.134 93 C HN 0.551 nan 8.230 nan 0.000 0.494 94 D N 0.165 120.421 120.400 -0.241 0.000 2.149 94 D HA -0.050 4.589 4.640 -0.002 0.000 0.201 94 D C 2.107 178.264 176.300 -0.238 0.000 0.972 94 D CA 1.289 55.215 54.000 -0.123 0.000 0.835 94 D CB -0.233 40.564 40.800 -0.005 0.000 0.966 94 D HN 0.459 nan 8.370 nan 0.000 0.476 95 K N -0.358 119.849 120.400 -0.321 0.000 2.240 95 K HA 0.261 4.580 4.320 -0.002 0.000 0.202 95 K C 2.097 178.344 176.600 -0.589 0.000 1.053 95 K CA 0.143 56.216 56.287 -0.356 0.000 0.973 95 K CB 0.120 32.509 32.500 -0.184 0.000 0.924 95 K HN -0.006 nan 8.250 nan 0.000 0.477 96 L N 0.041 120.973 121.223 -0.486 0.000 2.270 96 L HA 0.049 4.387 4.340 -0.002 0.000 0.210 96 L C -0.248 176.456 176.870 -0.276 0.000 1.104 96 L CA 0.285 54.910 54.840 -0.358 0.000 0.804 96 L CB -0.512 41.349 42.059 -0.329 0.000 0.937 96 L HN 0.415 nan 8.230 nan 0.000 0.450 97 H N -1.068 118.004 119.070 0.004 0.000 2.756 97 H HA -0.097 4.458 4.556 -0.002 0.000 0.315 97 H C -0.336 175.074 175.328 0.136 0.000 1.210 97 H CA 0.103 56.196 56.048 0.075 0.000 1.150 97 H CB -2.240 27.576 29.762 0.091 0.000 1.463 97 H HN 0.089 nan 8.280 nan 0.000 0.427 98 V N 1.631 121.591 119.914 0.077 0.000 2.385 98 V HA 0.029 4.148 4.120 -0.002 0.000 0.269 98 V C 1.036 177.103 176.094 -0.045 0.000 1.043 98 V CA -0.484 61.680 62.300 -0.225 0.000 0.906 98 V CB 1.606 33.166 31.823 -0.438 0.000 0.995 98 V HN 0.305 nan 8.190 nan 0.000 0.467 99 D N 7.958 128.348 120.400 -0.015 0.000 2.487 99 D HA 0.052 4.691 4.640 -0.002 0.000 0.243 99 D C -1.464 174.552 176.300 -0.473 0.000 1.154 99 D CA -1.557 52.374 54.000 -0.114 0.000 0.876 99 D CB 1.757 42.573 40.800 0.027 0.000 1.161 99 D HN 0.237 nan 8.370 nan 0.000 0.478 100 P HA -0.128 nan 4.420 nan 0.000 0.223 100 P C 0.935 177.945 177.300 -0.483 0.000 1.144 100 P CA 0.728 63.358 63.100 -0.785 0.000 0.783 100 P CB 0.282 31.649 31.700 -0.554 0.000 0.771 101 E N 0.489 120.513 120.200 -0.294 0.000 2.204 101 E HA -0.196 4.152 4.350 -0.002 0.000 0.195 101 E C 1.548 178.060 176.600 -0.147 0.000 0.990 101 E CA 1.453 57.764 56.400 -0.148 0.000 0.821 101 E CB -1.133 28.524 29.700 -0.071 0.000 0.750 101 E HN 0.262 nan 8.360 nan 0.000 0.477 102 N N -1.049 117.506 118.700 -0.241 0.000 2.149 102 N HA -0.145 4.594 4.740 -0.002 0.000 0.188 102 N C 1.152 176.597 175.510 -0.109 0.000 1.019 102 N CA 1.358 54.300 53.050 -0.179 0.000 0.857 102 N CB -0.212 38.126 38.487 -0.249 0.000 0.997 102 N HN 0.164 nan 8.380 nan 0.000 0.426 103 F N 1.270 121.186 119.950 -0.055 0.000 2.171 103 F HA -0.033 4.493 4.527 -0.001 0.000 0.300 103 F C 2.148 177.917 175.800 -0.052 0.000 1.090 103 F CA 0.781 58.738 58.000 -0.071 0.000 1.293 103 F CB -0.536 38.392 39.000 -0.121 0.000 1.013 103 F HN 0.043 nan 8.300 nan 0.000 0.486 104 R N 0.484 121.032 120.500 0.081 0.000 2.090 104 R HA -0.007 4.332 4.340 -0.002 0.000 0.228 104 R C 2.199 178.501 176.300 0.003 0.000 1.110 104 R CA 1.016 57.142 56.100 0.042 0.000 0.973 104 R CB -1.109 29.199 30.300 0.014 0.000 0.869 104 R HN 0.332 nan 8.270 nan 0.000 0.440 105 L N 1.020 122.208 121.223 -0.058 0.000 2.017 105 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 105 L C 2.577 179.432 176.870 -0.025 0.000 1.073 105 L CA 0.904 55.652 54.840 -0.154 0.000 0.745 105 L CB -0.546 41.297 42.059 -0.361 0.000 0.894 105 L HN 0.111 nan 8.230 nan 0.000 0.432 106 L N 0.325 121.563 121.223 0.026 0.000 2.079 106 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 106 L C 2.354 179.243 176.870 0.032 0.000 1.081 106 L CA 2.088 56.959 54.840 0.052 0.000 0.752 106 L CB -1.020 41.089 42.059 0.084 0.000 0.896 106 L HN 0.164 nan 8.230 nan 0.000 0.433 107 G N -0.744 108.087 108.800 0.052 0.000 2.446 107 G HA2 -0.344 3.614 3.960 -0.002 0.000 0.217 107 G HA3 -0.344 3.614 3.960 -0.002 0.000 0.217 107 G C 1.455 176.397 174.900 0.069 0.000 1.168 107 G CA 0.945 46.084 45.100 0.065 0.000 0.771 107 G HN 0.454 nan 8.290 nan 0.000 0.551 108 N N 0.265 119.007 118.700 0.069 0.000 2.120 108 N HA -0.091 4.648 4.740 -0.002 0.000 0.188 108 N C 2.354 177.913 175.510 0.081 0.000 1.024 108 N CA 1.098 54.200 53.050 0.086 0.000 0.852 108 N CB -0.589 37.948 38.487 0.083 0.000 1.003 108 N HN 0.196 nan 8.380 nan 0.000 0.424 109 V N 1.367 121.328 119.914 0.079 0.000 2.343 109 V HA -0.183 3.935 4.120 -0.002 0.000 0.247 109 V C 2.365 178.452 176.094 -0.011 0.000 1.051 109 V CA 1.085 63.418 62.300 0.054 0.000 1.036 109 V CB -0.579 31.288 31.823 0.073 0.000 0.654 109 V HN 0.213 nan 8.190 nan 0.000 0.451 110 L N 0.079 121.282 121.223 -0.032 0.000 2.042 110 L HA -0.139 4.199 4.340 -0.002 0.000 0.210 110 L C 2.360 179.169 176.870 -0.103 0.000 1.076 110 L CA 1.920 56.705 54.840 -0.091 0.000 0.749 110 L CB -0.591 41.384 42.059 -0.139 0.000 0.893 110 L HN 0.129 nan 8.230 nan 0.000 0.432 111 V N -1.073 118.827 119.914 -0.023 0.000 2.287 111 V HA -0.368 3.751 4.120 -0.002 0.000 0.248 111 V C 2.647 178.670 176.094 -0.117 0.000 1.053 111 V CA 1.955 64.252 62.300 -0.005 0.000 1.027 111 V CB -0.866 31.073 31.823 0.194 0.000 0.646 111 V HN 0.664 nan 8.190 nan 0.000 0.447 112 C N -0.740 118.540 119.300 -0.034 0.000 2.429 112 C HA -0.107 4.352 4.460 -0.002 0.000 0.277 112 C C 2.754 177.698 174.990 -0.076 0.000 1.262 112 C CA 0.829 59.828 59.018 -0.032 0.000 1.733 112 C CB -0.862 26.878 27.740 -0.000 0.000 2.010 112 C HN 0.446 nan 8.230 nan 0.000 0.483 113 V N 1.006 120.857 119.914 -0.106 0.000 2.343 113 V HA -0.210 3.909 4.120 -0.002 0.000 0.247 113 V C 2.317 178.296 176.094 -0.191 0.000 1.051 113 V CA 1.811 64.049 62.300 -0.103 0.000 1.036 113 V CB -0.582 31.136 31.823 -0.174 0.000 0.654 113 V HN 0.561 nan 8.190 nan 0.000 0.451 114 L N -0.032 120.970 121.223 -0.369 0.000 2.093 114 L HA -0.129 4.209 4.340 -0.002 0.000 0.208 114 L C 2.693 179.228 176.870 -0.559 0.000 1.085 114 L CA 1.472 56.013 54.840 -0.498 0.000 0.755 114 L CB -0.778 40.759 42.059 -0.870 0.000 0.904 114 L HN 0.360 nan 8.230 nan 0.000 0.435 115 A N -1.083 121.335 122.820 -0.670 0.000 1.898 115 A HA -0.248 4.071 4.320 -0.002 0.000 0.216 115 A C 2.261 179.852 177.584 0.013 0.000 1.181 115 A CA 1.372 53.248 52.037 -0.270 0.000 0.620 115 A CB -0.905 18.089 19.000 -0.010 0.000 0.819 115 A HN 0.477 nan 8.150 nan 0.000 0.442 116 H N -1.205 117.829 119.070 -0.060 0.000 2.319 116 H HA -0.189 4.366 4.556 -0.002 0.000 0.299 116 H C 2.026 177.344 175.328 -0.017 0.000 1.092 116 H CA 2.084 58.131 56.048 -0.002 0.000 1.302 116 H CB -0.160 29.625 29.762 0.038 0.000 1.373 116 H HN 0.713 nan 8.280 nan 0.000 0.497 117 H N -1.320 117.580 119.070 -0.284 0.000 2.333 117 H HA -0.092 4.462 4.556 -0.002 0.000 0.302 117 H C 1.784 176.772 175.328 -0.566 0.000 1.075 117 H CA 1.199 56.954 56.048 -0.489 0.000 1.348 117 H CB -0.032 29.395 29.762 -0.560 0.000 1.393 117 H HN 0.337 nan 8.280 nan 0.000 0.509 118 F N 0.456 120.395 119.950 -0.019 0.000 2.776 118 F HA 0.128 4.654 4.527 -0.002 0.000 0.300 118 F C 1.921 177.743 175.800 0.036 0.000 1.116 118 F CA 0.362 58.371 58.000 0.014 0.000 1.375 118 F CB 0.206 39.246 39.000 0.067 0.000 1.109 118 F HN 0.255 nan 8.300 nan 0.000 0.585 119 G N 1.831 110.712 108.800 0.135 0.000 2.634 119 G HA2 -0.490 3.469 3.960 -0.002 0.000 0.309 119 G HA3 -0.490 3.469 3.960 -0.002 0.000 0.309 119 G C 1.434 176.448 174.900 0.191 0.000 1.265 119 G CA 0.789 45.958 45.100 0.115 0.000 0.998 119 G HN 0.304 nan 8.290 nan 0.000 0.551 120 K N 1.658 122.140 120.400 0.137 0.000 2.281 120 K HA -0.078 4.240 4.320 -0.002 0.000 0.203 120 K C 2.063 178.750 176.600 0.145 0.000 1.046 120 K CA 2.528 58.890 56.287 0.125 0.000 0.938 120 K CB -0.588 31.960 32.500 0.081 0.000 0.737 120 K HN 0.763 nan 8.250 nan 0.000 0.458 121 E N -0.491 119.824 120.200 0.191 0.000 2.268 121 E HA -0.102 4.246 4.350 -0.002 0.000 0.195 121 E C -0.337 176.379 176.600 0.193 0.000 0.995 121 E CA 0.117 56.627 56.400 0.183 0.000 0.836 121 E CB -0.065 29.781 29.700 0.244 0.000 0.763 121 E HN 0.280 nan 8.360 nan 0.000 0.491 122 F N 2.495 122.500 119.950 0.092 0.000 2.626 122 F HA 0.075 4.601 4.527 -0.002 0.000 0.353 122 F C 0.256 176.095 175.800 0.065 0.000 1.230 122 F CA -0.329 57.710 58.000 0.065 0.000 1.298 122 F CB -0.394 38.665 39.000 0.099 0.000 1.670 122 F HN -0.203 nan 8.300 nan 0.000 0.633 123 T N 1.925 116.421 114.554 -0.096 0.000 2.802 123 T HA 0.180 4.528 4.350 -0.002 0.000 0.305 123 T C -1.528 173.065 174.700 -0.178 0.000 1.053 123 T CA -1.395 60.652 62.100 -0.087 0.000 1.058 123 T CB 1.126 69.965 68.868 -0.049 0.000 0.988 123 T HN 0.184 nan 8.240 nan 0.000 0.539 124 P HA -0.090 nan 4.420 nan 0.000 0.215 124 P C -1.383 175.851 177.300 -0.111 0.000 1.163 124 P CA 1.580 64.632 63.100 -0.080 0.000 0.894 124 P CB -1.140 30.544 31.700 -0.028 0.000 0.791 125 P HA -0.044 nan 4.420 nan 0.000 0.221 125 P C 1.523 178.752 177.300 -0.118 0.000 1.150 125 P CA 0.891 63.940 63.100 -0.084 0.000 0.800 125 P CB -0.384 31.282 31.700 -0.057 0.000 0.787 126 V N 0.184 119.987 119.914 -0.184 0.000 2.453 126 V HA -0.201 3.918 4.120 -0.002 0.000 0.247 126 V C 2.796 178.724 176.094 -0.276 0.000 1.048 126 V CA 1.648 63.832 62.300 -0.194 0.000 1.049 126 V CB -1.108 30.607 31.823 -0.182 0.000 0.672 126 V HN 0.177 nan 8.190 nan 0.000 0.457 127 Q N 0.295 119.761 119.800 -0.557 0.000 2.079 127 Q HA -0.198 4.141 4.340 -0.002 0.000 0.200 127 Q C 2.257 178.230 176.000 -0.046 0.000 0.974 127 Q CA 1.910 57.447 55.803 -0.443 0.000 0.840 127 Q CB -0.249 28.260 28.738 -0.381 0.000 0.898 127 Q HN 0.599 nan 8.270 nan 0.000 0.430 128 A N 0.851 123.635 122.820 -0.061 0.000 1.940 128 A HA -0.152 4.166 4.320 -0.002 0.000 0.219 128 A C 2.251 179.834 177.584 -0.002 0.000 1.176 128 A CA 1.788 53.820 52.037 -0.008 0.000 0.631 128 A CB -0.857 18.133 19.000 -0.018 0.000 0.814 128 A HN 0.575 nan 8.150 nan 0.000 0.446 129 A N -1.646 121.153 122.820 -0.034 0.000 1.873 129 A HA -0.018 4.301 4.320 -0.002 0.000 0.215 129 A C 2.079 179.604 177.584 -0.098 0.000 1.186 129 A CA 1.426 53.408 52.037 -0.092 0.000 0.616 129 A CB -0.760 18.150 19.000 -0.150 0.000 0.823 129 A HN 0.544 nan 8.150 nan 0.000 0.442 130 Y N 0.416 120.741 120.300 0.041 0.000 2.224 130 Y HA -0.209 4.339 4.550 -0.002 0.000 0.289 130 Y C 2.847 178.824 175.900 0.128 0.000 1.146 130 Y CA 1.719 59.901 58.100 0.137 0.000 1.182 130 Y CB -0.095 38.544 38.460 0.300 0.000 0.983 130 Y HN 0.317 nan 8.280 nan 0.000 0.524 131 Q N 0.519 120.453 119.800 0.224 0.000 2.096 131 Q HA -0.214 4.125 4.340 -0.002 0.000 0.204 131 Q C 2.071 178.133 176.000 0.103 0.000 0.982 131 Q CA 1.539 57.439 55.803 0.161 0.000 0.850 131 Q CB -0.365 28.446 28.738 0.122 0.000 0.901 131 Q HN 0.505 nan 8.270 nan 0.000 0.422 132 K N -0.036 120.398 120.400 0.056 0.000 2.057 132 K HA -0.089 4.229 4.320 -0.002 0.000 0.207 132 K C 2.231 178.835 176.600 0.006 0.000 1.049 132 K CA 1.189 57.489 56.287 0.022 0.000 0.931 132 K CB -0.055 32.438 32.500 -0.012 0.000 0.714 132 K HN -0.011 nan 8.250 nan 0.000 0.440 133 V N 1.303 121.212 119.914 -0.009 0.000 2.270 133 V HA -0.219 3.900 4.120 -0.002 0.000 0.245 133 V C 2.369 178.496 176.094 0.054 0.000 1.043 133 V CA 1.901 64.179 62.300 -0.037 0.000 1.014 133 V CB -0.465 31.273 31.823 -0.141 0.000 0.645 133 V HN 0.256 nan 8.190 nan 0.000 0.447 134 V N -0.655 119.364 119.914 0.176 0.000 2.490 134 V HA -0.120 3.999 4.120 -0.002 0.000 0.250 134 V C 2.418 178.577 176.094 0.108 0.000 1.061 134 V CA 1.866 64.297 62.300 0.218 0.000 1.064 134 V CB -1.275 30.693 31.823 0.241 0.000 0.670 134 V HN 0.377 nan 8.190 nan 0.000 0.461 135 A N 1.438 124.304 122.820 0.076 0.000 1.898 135 A HA 0.090 4.409 4.320 -0.002 0.000 0.216 135 A C 2.421 180.013 177.584 0.013 0.000 1.181 135 A CA 1.873 53.937 52.037 0.045 0.000 0.620 135 A CB -1.527 17.498 19.000 0.043 0.000 0.819 135 A HN 0.698 nan 8.150 nan 0.000 0.442 136 G N -0.435 108.363 108.800 -0.004 0.000 2.440 136 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.218 136 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.218 136 G C 1.513 176.372 174.900 -0.069 0.000 1.154 136 G CA 1.362 46.444 45.100 -0.031 0.000 0.767 136 G HN 0.324 nan 8.290 nan 0.000 0.552 137 V N 1.568 121.418 119.914 -0.107 0.000 2.295 137 V HA -0.115 4.004 4.120 -0.002 0.000 0.246 137 V C 3.337 179.244 176.094 -0.311 0.000 1.049 137 V CA 2.000 64.135 62.300 -0.275 0.000 1.024 137 V CB -0.961 30.695 31.823 -0.279 0.000 0.648 137 V HN 0.476 nan 8.190 nan 0.000 0.447 138 A N 0.339 123.080 122.820 -0.131 0.000 1.908 138 A HA -0.288 4.030 4.320 -0.002 0.000 0.218 138 A C 2.053 179.617 177.584 -0.033 0.000 1.181 138 A CA 2.415 54.421 52.037 -0.051 0.000 0.627 138 A CB -0.879 18.164 19.000 0.071 0.000 0.818 138 A HN 0.711 nan 8.150 nan 0.000 0.445 139 N N -0.075 118.610 118.700 -0.026 0.000 2.142 139 N HA -0.038 4.701 4.740 -0.002 0.000 0.186 139 N C 2.022 177.549 175.510 0.027 0.000 1.023 139 N CA 0.964 54.022 53.050 0.012 0.000 0.852 139 N CB -0.266 38.228 38.487 0.012 0.000 0.998 139 N HN 0.487 nan 8.380 nan 0.000 0.424 140 A N 1.352 124.151 122.820 -0.035 0.000 1.908 140 A HA -0.115 4.204 4.320 -0.002 0.000 0.218 140 A C 2.106 179.741 177.584 0.084 0.000 1.181 140 A CA 1.164 53.203 52.037 0.003 0.000 0.627 140 A CB -0.770 18.242 19.000 0.021 0.000 0.818 140 A HN 0.209 nan 8.150 nan 0.000 0.445 141 L N -1.281 119.827 121.223 -0.192 0.000 2.291 141 L HA -0.088 4.250 4.340 -0.002 0.000 0.214 141 L C 2.670 179.579 176.870 0.066 0.000 1.120 141 L CA 0.770 55.417 54.840 -0.321 0.000 0.799 141 L CB -0.178 41.199 42.059 -1.136 0.000 0.925 141 L HN 0.456 nan 8.230 nan 0.000 0.446 142 A N -1.144 121.764 122.820 0.147 0.000 2.220 142 A HA -0.095 4.224 4.320 -0.002 0.000 0.211 142 A C 1.901 179.657 177.584 0.288 0.000 1.176 142 A CA 0.505 52.651 52.037 0.181 0.000 0.834 142 A CB -0.622 18.393 19.000 0.024 0.000 0.868 142 A HN 0.616 nan 8.150 nan 0.000 0.488 143 H N 0.104 119.276 119.070 0.171 0.000 2.387 143 H HA -0.027 4.528 4.556 -0.002 0.000 0.299 143 H C 1.103 176.545 175.328 0.191 0.000 1.099 143 H CA 1.956 58.091 56.048 0.146 0.000 1.315 143 H CB 0.070 29.887 29.762 0.092 0.000 1.380 143 H HN 0.154 nan 8.280 nan 0.000 0.513 144 K N 0.576 120.795 120.400 -0.302 0.000 2.458 144 K HA 0.026 4.345 4.320 -0.002 0.000 0.194 144 K C -0.562 176.094 176.600 0.094 0.000 1.024 144 K CA -0.125 56.027 56.287 -0.226 0.000 1.108 144 K CB -0.174 32.159 32.500 -0.278 0.000 0.846 144 K HN 0.418 nan 8.250 nan 0.000 0.518 145 Y N 1.215 121.541 120.300 0.044 0.000 2.379 145 Y HA -0.001 4.548 4.550 -0.003 0.000 0.337 145 Y C 1.163 177.131 175.900 0.114 0.000 1.238 145 Y CA 0.109 58.251 58.100 0.071 0.000 1.405 145 Y CB 0.597 39.086 38.460 0.049 0.000 1.310 145 Y HN 0.293 nan 8.280 nan 0.000 0.569 146 H N 0.000 119.148 119.070 0.131 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.095 56.048 0.078 0.000 1.023 146 H CB 0.000 29.778 29.762 0.026 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496