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 1sxz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.029 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 T N -1.555 113.022 114.554 0.039 0.000 3.010 2 T HA 0.394 4.744 4.350 0.001 0.000 0.257 2 T C 0.386 175.130 174.700 0.073 0.000 1.020 2 T CA 0.384 62.514 62.100 0.051 0.000 0.938 2 T CB -0.115 68.779 68.868 0.043 0.000 1.049 2 T HN 0.587 nan 8.240 nan 0.000 0.522 3 K N 0.697 121.144 120.400 0.078 0.000 2.464 3 K HA 0.800 5.120 4.320 0.001 0.000 0.253 3 K C -1.388 175.286 176.600 0.124 0.000 0.933 3 K CA -0.837 55.522 56.287 0.119 0.000 0.801 3 K CB 2.689 35.255 32.500 0.110 0.000 1.271 3 K HN 0.215 nan 8.250 nan 0.000 0.430 4 A N 1.311 124.251 122.820 0.200 0.000 2.527 4 A HA 0.861 5.181 4.320 0.001 0.000 0.293 4 A C -1.596 176.185 177.584 0.329 0.000 1.117 4 A CA -0.763 51.376 52.037 0.170 0.000 0.723 4 A CB 2.116 21.108 19.000 -0.015 0.000 1.313 4 A HN 0.407 nan 8.150 nan 0.000 0.411 5 V N -0.825 119.225 119.914 0.226 0.000 3.087 5 V HA 0.691 4.811 4.120 0.001 0.000 0.306 5 V C -1.525 174.650 176.094 0.135 0.000 1.187 5 V CA -0.281 62.110 62.300 0.152 0.000 0.999 5 V CB 1.794 33.646 31.823 0.047 0.000 1.049 5 V HN 1.740 nan 8.190 nan 0.000 0.431 6 C N 5.016 124.369 119.300 0.089 0.000 2.608 6 C HA 0.779 5.240 4.460 0.001 0.000 0.325 6 C C -0.966 174.032 174.990 0.014 0.000 1.147 6 C CA -0.302 58.773 59.018 0.094 0.000 1.359 6 C CB 0.983 28.862 27.740 0.232 0.000 1.912 6 C HN 0.837 nan 8.230 nan 0.000 0.466 7 V N 7.379 127.297 119.914 0.007 0.000 2.347 7 V HA 0.380 4.501 4.120 0.001 0.000 0.280 7 V C 0.036 176.132 176.094 0.003 0.000 1.021 7 V CA -0.204 62.092 62.300 -0.006 0.000 0.847 7 V CB 1.250 33.070 31.823 -0.006 0.000 0.990 7 V HN 0.744 nan 8.190 nan 0.000 0.444 8 L N 5.870 127.096 121.223 0.005 0.000 2.305 8 L HA 0.559 4.899 4.340 0.001 0.000 0.281 8 L C 0.096 176.961 176.870 -0.009 0.000 1.085 8 L CA -0.094 54.749 54.840 0.005 0.000 0.813 8 L CB 0.819 42.890 42.059 0.020 0.000 1.157 8 L HN 0.546 nan 8.230 nan 0.000 0.436 9 K N 1.257 121.648 120.400 -0.015 0.000 2.469 9 K HA 0.771 5.091 4.320 0.001 0.000 0.254 9 K C -0.352 176.234 176.600 -0.024 0.000 0.939 9 K CA -0.558 55.718 56.287 -0.018 0.000 0.812 9 K CB 2.595 35.087 32.500 -0.014 0.000 1.301 9 K HN 0.688 nan 8.250 nan 0.000 0.433 10 G N -0.090 108.696 108.800 -0.024 0.000 3.166 10 G HA2 0.161 4.122 3.960 0.001 0.000 0.267 10 G HA3 0.161 4.122 3.960 0.001 0.000 0.267 10 G C -0.581 174.309 174.900 -0.018 0.000 1.256 10 G CA -0.365 44.719 45.100 -0.026 0.000 0.859 10 G HN 0.549 nan 8.290 nan 0.000 0.590 11 D N -0.364 120.027 120.400 -0.015 0.000 2.354 11 D HA 0.164 4.804 4.640 0.001 0.000 0.209 11 D C 1.411 177.706 176.300 -0.009 0.000 1.015 11 D CA 0.791 54.785 54.000 -0.010 0.000 0.867 11 D CB 0.821 41.618 40.800 -0.006 0.000 0.933 11 D HN 0.376 nan 8.370 nan 0.000 0.520 12 G N 1.025 109.818 108.800 -0.012 0.000 2.890 12 G HA2 0.311 4.272 3.960 0.001 0.000 0.189 12 G HA3 0.311 4.272 3.960 0.001 0.000 0.189 12 G C -1.688 173.202 174.900 -0.016 0.000 1.342 12 G CA -0.480 44.614 45.100 -0.011 0.000 1.026 12 G HN -0.108 nan 8.290 nan 0.000 0.579 13 P HA 0.156 nan 4.420 nan 0.000 0.251 13 P C 0.229 177.510 177.300 -0.031 0.000 1.223 13 P CA -0.041 63.047 63.100 -0.021 0.000 0.796 13 P CB 0.302 31.991 31.700 -0.018 0.000 1.068 14 V N 3.045 122.935 119.914 -0.040 0.000 2.521 14 V HA 0.096 4.217 4.120 0.001 0.000 0.286 14 V C 0.621 176.689 176.094 -0.043 0.000 1.034 14 V CA 0.467 62.733 62.300 -0.056 0.000 1.045 14 V CB -0.012 31.765 31.823 -0.075 0.000 0.974 14 V HN 0.321 nan 8.190 nan 0.000 0.480 15 Q N 4.097 123.871 119.800 -0.043 0.000 2.534 15 Q HA 0.855 5.195 4.340 0.001 0.000 0.290 15 Q C -0.539 175.442 176.000 -0.032 0.000 0.991 15 Q CA -0.834 54.951 55.803 -0.030 0.000 0.783 15 Q CB 2.779 31.503 28.738 -0.023 0.000 1.470 15 Q HN 0.810 nan 8.270 nan 0.000 0.406 16 G N 0.079 108.866 108.800 -0.022 0.000 2.356 16 G HA2 0.506 4.466 3.960 0.001 0.000 0.294 16 G HA3 0.506 4.466 3.960 0.001 0.000 0.294 16 G C -1.625 173.261 174.900 -0.023 0.000 1.423 16 G CA -0.510 44.575 45.100 -0.025 0.000 0.806 16 G HN 0.506 nan 8.290 nan 0.000 0.527 17 T N 1.247 115.778 114.554 -0.039 0.000 2.841 17 T HA 0.588 4.938 4.350 0.001 0.000 0.285 17 T C -0.397 174.208 174.700 -0.159 0.000 0.991 17 T CA -0.407 61.638 62.100 -0.092 0.000 0.966 17 T CB 1.127 69.952 68.868 -0.072 0.000 0.962 17 T HN 0.421 nan 8.240 nan 0.000 0.438 18 I N 3.760 124.204 120.570 -0.211 0.000 2.378 18 I HA 0.369 4.539 4.170 0.001 0.000 0.291 18 I C 0.080 175.881 176.117 -0.527 0.000 0.992 18 I CA -0.743 60.389 61.300 -0.280 0.000 1.154 18 I CB 1.390 39.314 38.000 -0.127 0.000 1.315 18 I HN 0.593 nan 8.210 nan 0.000 0.448 19 H N 5.830 124.745 119.070 -0.259 0.000 2.472 19 H HA 0.534 5.091 4.556 0.001 0.000 0.338 19 H C -1.196 173.916 175.328 -0.359 0.000 1.133 19 H CA -0.283 55.675 56.048 -0.149 0.000 1.216 19 H CB 2.047 31.772 29.762 -0.061 0.000 1.497 19 H HN 0.279 nan 8.280 nan 0.000 0.500 20 F N 0.727 120.767 119.950 0.150 0.000 2.529 20 F HA 0.290 4.817 4.527 0.001 0.000 0.320 20 F C 0.350 176.206 175.800 0.094 0.000 1.118 20 F CA -0.658 57.405 58.000 0.105 0.000 0.915 20 F CB 2.178 41.218 39.000 0.066 0.000 1.161 20 F HN 0.441 nan 8.300 nan 0.000 0.445 21 E N 1.543 121.882 120.200 0.232 0.000 2.292 21 E HA 0.738 5.088 4.350 0.001 0.000 0.272 21 E C -1.407 175.267 176.600 0.124 0.000 0.881 21 E CA -1.042 55.450 56.400 0.154 0.000 0.754 21 E CB 1.883 31.643 29.700 0.099 0.000 1.201 21 E HN 0.742 nan 8.360 nan 0.000 0.425 22 A N 4.633 127.513 122.820 0.100 0.000 2.350 22 A HA 0.299 4.619 4.320 0.001 0.000 0.293 22 A C -0.473 177.146 177.584 0.058 0.000 1.231 22 A CA -0.090 51.993 52.037 0.077 0.000 0.883 22 A CB 0.088 19.125 19.000 0.063 0.000 1.133 22 A HN 0.491 nan 8.150 nan 0.000 0.533 23 K N 2.751 123.182 120.400 0.051 0.000 2.507 23 K HA 0.523 4.843 4.320 0.001 0.000 0.253 23 K C 0.792 177.411 176.600 0.031 0.000 0.969 23 K CA 0.339 56.649 56.287 0.038 0.000 0.908 23 K CB 1.437 33.958 32.500 0.035 0.000 1.127 23 K HN 1.297 nan 8.250 nan 0.000 0.437 24 G N 2.844 111.659 108.800 0.026 0.000 2.523 24 G HA2 -0.291 3.669 3.960 0.001 0.000 0.271 24 G HA3 -0.291 3.669 3.960 0.001 0.000 0.271 24 G C 0.113 175.027 174.900 0.023 0.000 1.146 24 G CA 0.134 45.247 45.100 0.021 0.000 0.961 24 G HN 0.642 nan 8.290 nan 0.000 0.549 25 D N 0.950 121.362 120.400 0.019 0.000 2.369 25 D HA 0.286 4.927 4.640 0.001 0.000 0.211 25 D C 1.071 177.383 176.300 0.020 0.000 1.077 25 D CA 1.192 55.203 54.000 0.018 0.000 0.842 25 D CB 0.748 41.553 40.800 0.009 0.000 0.947 25 D HN 0.406 nan 8.370 nan 0.000 0.509 26 T N -0.397 114.173 114.554 0.026 0.000 2.919 26 T HA 0.498 4.849 4.350 0.001 0.000 0.282 26 T C -0.837 173.896 174.700 0.055 0.000 1.020 26 T CA -0.549 61.571 62.100 0.033 0.000 0.994 26 T CB 1.869 70.754 68.868 0.027 0.000 1.180 26 T HN -0.334 nan 8.240 nan 0.000 0.566 27 V N 2.370 122.328 119.914 0.074 0.000 2.483 27 V HA 0.493 4.614 4.120 0.001 0.000 0.297 27 V C -0.504 175.660 176.094 0.117 0.000 1.027 27 V CA -0.733 61.635 62.300 0.114 0.000 0.855 27 V CB 1.672 33.586 31.823 0.152 0.000 0.995 27 V HN 0.710 nan 8.190 nan 0.000 0.424 28 V N 5.874 125.853 119.914 0.108 0.000 2.394 28 V HA 0.445 4.565 4.120 0.001 0.000 0.282 28 V C -0.074 176.059 176.094 0.064 0.000 1.031 28 V CA -0.526 61.820 62.300 0.076 0.000 0.881 28 V CB 1.773 33.626 31.823 0.050 0.000 0.982 28 V HN 0.600 nan 8.190 nan 0.000 0.451 29 V N 5.106 125.034 119.914 0.024 0.000 2.370 29 V HA 0.661 4.781 4.120 0.001 0.000 0.283 29 V C 0.340 176.379 176.094 -0.091 0.000 1.023 29 V CA -0.229 62.001 62.300 -0.116 0.000 0.857 29 V CB 1.555 33.349 31.823 -0.047 0.000 0.985 29 V HN 1.067 nan 8.190 nan 0.000 0.443 30 T N 1.182 115.668 114.554 -0.113 0.000 2.864 30 T HA 1.007 5.358 4.350 0.001 0.000 0.289 30 T C -0.003 174.680 174.700 -0.029 0.000 1.082 30 T CA -0.237 61.836 62.100 -0.045 0.000 1.009 30 T CB 2.282 71.147 68.868 -0.005 0.000 1.234 30 T HN 1.512 nan 8.240 nan 0.000 0.526 31 G N 0.077 108.873 108.800 -0.007 0.000 2.340 31 G HA2 0.484 4.445 3.960 0.001 0.000 0.282 31 G HA3 0.484 4.445 3.960 0.001 0.000 0.282 31 G C -0.930 173.944 174.900 -0.042 0.000 1.312 31 G CA -0.093 45.014 45.100 0.012 0.000 0.942 31 G HN 2.037 nan 8.290 nan 0.000 0.495 32 S N -1.407 114.263 115.700 -0.050 0.000 2.547 32 S HA 0.788 5.259 4.470 0.001 0.000 0.270 32 S C -1.186 173.369 174.600 -0.075 0.000 1.150 32 S CA -0.773 57.384 58.200 -0.071 0.000 0.850 32 S CB 1.787 64.961 63.200 -0.044 0.000 1.118 32 S HN 1.206 nan 8.310 nan 0.000 0.461 33 I N 2.233 122.744 120.570 -0.097 0.000 2.498 33 I HA 0.583 4.753 4.170 0.001 0.000 0.290 33 I C -0.048 176.017 176.117 -0.087 0.000 1.032 33 I CA -0.563 60.680 61.300 -0.095 0.000 1.073 33 I CB 2.562 40.481 38.000 -0.135 0.000 1.251 33 I HN 0.964 nan 8.210 nan 0.000 0.426 34 T N 0.325 114.837 114.554 -0.070 0.000 2.926 34 T HA 0.713 5.064 4.350 0.001 0.000 0.289 34 T C 0.672 175.331 174.700 -0.067 0.000 1.054 34 T CA -0.128 61.935 62.100 -0.061 0.000 1.015 34 T CB 1.845 70.689 68.868 -0.040 0.000 1.167 34 T HN 1.103 nan 8.240 nan 0.000 0.526 35 G N 0.205 108.971 108.800 -0.057 0.000 2.141 35 G HA2 -0.165 3.795 3.960 0.001 0.000 0.242 35 G HA3 -0.165 3.795 3.960 0.001 0.000 0.242 35 G C -0.179 174.675 174.900 -0.077 0.000 0.982 35 G CA 0.138 45.206 45.100 -0.054 0.000 0.662 35 G HN 0.838 nan 8.290 nan 0.000 0.527 36 L N 1.043 122.201 121.223 -0.108 0.000 2.387 36 L HA 0.665 5.005 4.340 0.001 0.000 0.266 36 L C 1.470 178.318 176.870 -0.037 0.000 1.059 36 L CA -0.404 54.330 54.840 -0.177 0.000 0.801 36 L CB 1.333 43.189 42.059 -0.338 0.000 1.223 36 L HN 0.335 nan 8.230 nan 0.000 0.456 37 T N -2.102 112.489 114.554 0.061 0.000 2.899 37 T HA 0.157 4.508 4.350 0.001 0.000 0.295 37 T C -0.026 174.805 174.700 0.218 0.000 1.033 37 T CA -0.769 61.417 62.100 0.142 0.000 1.084 37 T CB 1.130 70.090 68.868 0.153 0.000 0.979 37 T HN 0.626 nan 8.240 nan 0.000 0.532 38 E N 0.711 120.978 120.200 0.111 0.000 2.467 38 E HA 0.391 4.742 4.350 0.001 0.000 0.264 38 E C 0.779 177.428 176.600 0.080 0.000 1.020 38 E CA 0.851 57.301 56.400 0.084 0.000 0.945 38 E CB -0.453 29.272 29.700 0.041 0.000 0.942 38 E HN 1.205 nan 8.360 nan 0.000 0.449 39 G N 3.138 111.970 108.800 0.053 0.000 2.498 39 G HA2 -0.154 3.807 3.960 0.001 0.000 0.651 39 G HA3 -0.154 3.807 3.960 0.001 0.000 0.651 39 G C -1.280 173.590 174.900 -0.050 0.000 1.284 39 G CA -0.383 44.708 45.100 -0.016 0.000 0.950 39 G HN 0.627 nan 8.290 nan 0.000 0.511 40 D N 0.854 121.170 120.400 -0.140 0.000 2.304 40 D HA 0.618 5.258 4.640 0.001 0.000 0.247 40 D C 0.180 176.251 176.300 -0.381 0.000 1.089 40 D CA 0.400 54.321 54.000 -0.131 0.000 0.910 40 D CB 0.522 41.281 40.800 -0.069 0.000 1.199 40 D HN 0.439 nan 8.370 nan 0.000 0.426 41 H N -0.124 118.962 119.070 0.027 0.000 2.877 41 H HA 0.359 4.915 4.556 0.001 0.000 0.347 41 H C 0.364 175.740 175.328 0.079 0.000 1.042 41 H CA -0.790 55.294 56.048 0.059 0.000 1.276 41 H CB 1.752 31.541 29.762 0.046 0.000 1.681 41 H HN 0.438 nan 8.280 nan 0.000 0.521 42 G N 1.526 110.427 108.800 0.169 0.000 2.484 42 G HA2 0.170 4.130 3.960 0.001 0.000 0.235 42 G HA3 0.170 4.130 3.960 0.001 0.000 0.235 42 G C -0.927 174.003 174.900 0.050 0.000 1.282 42 G CA 0.149 45.260 45.100 0.018 0.000 0.857 42 G HN 0.388 nan 8.290 nan 0.000 0.571 43 F N 2.369 122.090 119.950 -0.380 0.000 2.828 43 F HA 0.467 4.994 4.527 0.001 0.000 0.355 43 F C -0.398 175.343 175.800 -0.100 0.000 1.200 43 F CA -0.962 56.948 58.000 -0.150 0.000 1.062 43 F CB 0.876 39.864 39.000 -0.019 0.000 1.351 43 F HN 0.622 nan 8.300 nan 0.000 0.504 44 H N 2.734 121.796 119.070 -0.013 0.000 2.865 44 H HA 0.688 5.245 4.556 0.001 0.000 0.372 44 H C -1.192 174.106 175.328 -0.050 0.000 1.173 44 H CA -1.555 54.431 56.048 -0.103 0.000 1.147 44 H CB 2.357 31.994 29.762 -0.207 0.000 1.805 44 H HN 0.195 nan 8.280 nan 0.000 0.553 45 V N 2.709 122.674 119.914 0.086 0.000 2.385 45 V HA 0.088 4.208 4.120 0.001 0.000 0.269 45 V C 0.187 176.388 176.094 0.178 0.000 1.043 45 V CA -0.416 61.948 62.300 0.106 0.000 0.906 45 V CB 0.170 32.038 31.823 0.076 0.000 0.995 45 V HN 0.699 nan 8.190 nan 0.000 0.467 46 H N 3.052 122.154 119.070 0.054 0.000 2.482 46 H HA 0.178 4.735 4.556 0.001 0.000 0.344 46 H C 0.742 176.025 175.328 -0.074 0.000 1.151 46 H CA -0.312 55.782 56.048 0.076 0.000 1.300 46 H CB 2.091 31.917 29.762 0.106 0.000 1.494 46 H HN 0.673 nan 8.280 nan 0.000 0.542 47 Q N 1.978 121.697 119.800 -0.134 0.000 2.061 47 Q HA -0.100 4.241 4.340 0.001 0.000 0.204 47 Q C -0.402 175.238 176.000 -0.600 0.000 0.984 47 Q CA 1.455 56.986 55.803 -0.454 0.000 0.846 47 Q CB 0.250 28.472 28.738 -0.860 0.000 0.902 47 Q HN 0.335 nan 8.270 nan 0.000 0.421 48 F N -1.314 118.649 119.950 0.021 0.000 2.425 48 F HA 0.446 4.974 4.527 0.001 0.000 0.331 48 F C 0.934 176.719 175.800 -0.025 0.000 1.085 48 F CA -0.893 57.097 58.000 -0.016 0.000 1.028 48 F CB 1.461 40.464 39.000 0.004 0.000 1.177 48 F HN -0.095 nan 8.300 nan 0.000 0.487 49 G N 0.792 109.675 108.800 0.137 0.000 3.882 49 G HA2 0.071 4.031 3.960 0.001 0.000 0.283 49 G HA3 0.071 4.031 3.960 0.001 0.000 0.283 49 G C -0.754 174.179 174.900 0.056 0.000 1.283 49 G CA -0.181 44.947 45.100 0.048 0.000 1.402 49 G HN 0.497 nan 8.290 nan 0.000 0.618 50 D N 0.448 120.904 120.400 0.094 0.000 2.443 50 D HA 0.072 4.712 4.640 0.001 0.000 0.221 50 D C 0.297 176.617 176.300 0.033 0.000 1.097 50 D CA -0.412 53.618 54.000 0.049 0.000 0.865 50 D CB 0.410 41.234 40.800 0.039 0.000 1.034 50 D HN 0.292 nan 8.370 nan 0.000 0.511 51 N N 2.601 121.308 118.700 0.012 0.000 2.279 51 N HA -0.062 4.679 4.740 0.001 0.000 0.226 51 N C 1.134 176.643 175.510 -0.002 0.000 1.126 51 N CA 0.038 53.090 53.050 0.003 0.000 0.846 51 N CB 0.459 38.944 38.487 -0.003 0.000 1.050 51 N HN 0.378 nan 8.380 nan 0.000 0.502 52 T N -2.062 112.490 114.554 -0.004 0.000 2.915 52 T HA -0.102 4.249 4.350 0.001 0.000 0.269 52 T C 0.972 175.668 174.700 -0.007 0.000 1.071 52 T CA 1.036 63.130 62.100 -0.009 0.000 1.132 52 T CB -0.023 68.835 68.868 -0.017 0.000 0.878 52 T HN 0.248 nan 8.240 nan 0.000 0.479 53 Q N 1.115 120.913 119.800 -0.003 0.000 2.324 53 Q HA 0.525 4.865 4.340 0.001 0.000 0.373 53 Q C 0.990 176.990 176.000 0.000 0.000 0.909 53 Q CA -0.282 55.521 55.803 -0.001 0.000 1.135 53 Q CB 0.840 29.580 28.738 0.003 0.000 1.313 53 Q HN 0.607 nan 8.270 nan 0.000 0.417 54 G N 0.375 109.173 108.800 -0.004 0.000 2.566 54 G HA2 -0.366 3.595 3.960 0.001 0.000 0.280 54 G HA3 -0.366 3.595 3.960 0.001 0.000 0.280 54 G C 0.732 175.624 174.900 -0.014 0.000 1.225 54 G CA 0.030 45.124 45.100 -0.010 0.000 0.966 54 G HN 0.490 nan 8.290 nan 0.000 0.560 55 c N 0.594 119.177 118.600 -0.028 0.000 2.562 55 c HA 0.266 4.837 4.570 0.001 0.000 0.266 55 c C 2.975 177.050 174.090 -0.025 0.000 1.382 55 c CA 1.419 57.717 56.329 -0.052 0.000 1.742 55 c CB -1.402 41.046 42.510 -0.104 0.000 1.812 55 c HN 0.798 nan 8.230 nan 0.000 0.559 56 T N 1.674 116.232 114.554 0.005 0.000 2.867 56 T HA -0.120 4.230 4.350 0.001 0.000 0.268 56 T C 1.886 176.626 174.700 0.067 0.000 1.057 56 T CA 1.893 64.015 62.100 0.038 0.000 1.136 56 T CB -0.277 68.610 68.868 0.032 0.000 0.874 56 T HN 0.753 nan 8.240 nan 0.000 0.466 57 S N 1.333 117.065 115.700 0.053 0.000 2.607 57 S HA 0.294 4.765 4.470 0.001 0.000 0.224 57 S C 2.072 176.760 174.600 0.146 0.000 0.969 57 S CA 0.348 58.591 58.200 0.071 0.000 0.927 57 S CB -0.307 62.909 63.200 0.027 0.000 0.772 57 S HN 0.475 nan 8.310 nan 0.000 0.533 58 A N 1.408 124.315 122.820 0.145 0.000 2.168 58 A HA 0.508 4.828 4.320 0.001 0.000 0.215 58 A C 1.536 179.328 177.584 0.347 0.000 1.152 58 A CA 0.602 52.767 52.037 0.212 0.000 0.716 58 A CB -1.168 17.886 19.000 0.090 0.000 0.794 58 A HN 1.392 nan 8.150 nan 0.000 0.465 59 G N -1.059 107.955 108.800 0.357 0.000 2.681 59 G HA2 -0.107 3.853 3.960 0.001 0.000 0.220 59 G HA3 -0.107 3.853 3.960 0.001 0.000 0.220 59 G C -2.737 172.319 174.900 0.260 0.000 1.353 59 G CA -0.309 45.008 45.100 0.361 0.000 0.872 59 G HN 0.431 nan 8.290 nan 0.000 0.557 60 P HA 0.324 nan 4.420 nan 0.000 0.289 60 P C -0.020 177.093 177.300 -0.311 0.000 1.299 60 P CA -0.429 62.583 63.100 -0.147 0.000 0.766 60 P CB 0.240 31.834 31.700 -0.176 0.000 1.226 61 H N -1.408 117.341 119.070 -0.536 0.000 2.790 61 H HA 0.079 4.635 4.556 0.001 0.000 0.358 61 H C 0.018 175.137 175.328 -0.347 0.000 1.103 61 H CA -0.663 55.055 56.048 -0.550 0.000 1.426 61 H CB -0.020 29.449 29.762 -0.488 0.000 1.424 61 H HN 0.280 nan 8.280 nan 0.000 0.599 62 F N 3.194 123.032 119.950 -0.188 0.000 2.541 62 F HA 0.014 4.542 4.527 0.001 0.000 0.378 62 F C 0.051 175.771 175.800 -0.132 0.000 1.068 62 F CA -0.557 57.336 58.000 -0.179 0.000 1.199 62 F CB -0.061 38.869 39.000 -0.117 0.000 1.091 62 F HN 0.479 nan 8.300 nan 0.000 0.555 63 N N 8.108 126.579 118.700 -0.383 0.000 2.711 63 N HA 0.310 5.050 4.740 0.001 0.000 0.263 63 N C -2.136 173.180 175.510 -0.323 0.000 1.667 63 N CA -1.565 51.276 53.050 -0.348 0.000 0.785 63 N CB 0.623 38.944 38.487 -0.278 0.000 1.231 63 N HN 0.278 nan 8.380 nan 0.000 0.503 64 P HA -0.051 nan 4.420 nan 0.000 0.222 64 P C 0.796 178.008 177.300 -0.147 0.000 1.147 64 P CA 0.752 63.674 63.100 -0.297 0.000 0.790 64 P CB 0.590 32.038 31.700 -0.420 0.000 0.780 65 L N -0.848 120.321 121.223 -0.090 0.000 2.628 65 L HA 0.155 4.496 4.340 0.001 0.000 0.229 65 L C 0.378 177.240 176.870 -0.012 0.000 1.137 65 L CA -0.087 54.741 54.840 -0.019 0.000 0.909 65 L CB -0.589 41.484 42.059 0.024 0.000 1.137 65 L HN -0.175 nan 8.230 nan 0.000 0.470 66 S N 0.596 116.284 115.700 -0.019 0.000 3.628 66 S HA -0.178 4.293 4.470 0.001 0.000 0.373 66 S C 0.276 174.896 174.600 0.035 0.000 0.968 66 S CA 0.907 59.110 58.200 0.006 0.000 1.215 66 S CB -1.253 61.946 63.200 -0.002 0.000 0.912 66 S HN 0.457 nan 8.310 nan 0.000 0.495 67 K N 0.306 120.751 120.400 0.074 0.000 2.288 67 K HA 0.516 4.837 4.320 0.001 0.000 0.234 67 K C 0.412 177.052 176.600 0.067 0.000 1.037 67 K CA -0.963 55.350 56.287 0.044 0.000 0.914 67 K CB 1.007 33.505 32.500 -0.003 0.000 1.197 67 K HN 0.092 nan 8.250 nan 0.000 0.471 68 K N 0.472 120.841 120.400 -0.051 0.000 2.098 68 K HA 0.130 4.450 4.320 0.001 0.000 0.244 68 K C -0.369 175.956 176.600 -0.458 0.000 1.014 68 K CA -0.500 55.728 56.287 -0.098 0.000 0.917 68 K CB 0.581 33.045 32.500 -0.060 0.000 1.072 68 K HN 0.436 nan 8.250 nan 0.000 0.477 69 H N -0.764 117.940 119.070 -0.610 0.000 2.815 69 H HA 0.305 4.861 4.556 0.001 0.000 0.350 69 H C -0.014 175.122 175.328 -0.320 0.000 1.080 69 H CA 1.059 56.696 56.048 -0.685 0.000 1.433 69 H CB 0.610 30.221 29.762 -0.253 0.000 1.432 69 H HN 0.637 nan 8.280 nan 0.000 0.592 70 G N 1.651 109.967 108.800 -0.807 0.000 2.749 70 G HA2 0.491 4.451 3.960 0.001 0.000 0.300 70 G HA3 0.491 4.451 3.960 0.001 0.000 0.300 70 G C -0.493 174.125 174.900 -0.470 0.000 1.352 70 G CA -0.513 44.313 45.100 -0.457 0.000 0.789 70 G HN 0.886 nan 8.290 nan 0.000 0.509 71 G N -0.819 107.854 108.800 -0.213 0.000 2.477 71 G HA2 0.562 4.523 3.960 0.001 0.000 0.304 71 G HA3 0.562 4.523 3.960 0.001 0.000 0.304 71 G C -1.009 173.838 174.900 -0.089 0.000 1.175 71 G CA -0.972 44.064 45.100 -0.108 0.000 0.907 71 G HN 0.335 nan 8.290 nan 0.000 0.509 72 P HA -0.071 nan 4.420 nan 0.000 0.219 72 P C 1.157 178.444 177.300 -0.022 0.000 1.146 72 P CA 0.978 64.071 63.100 -0.011 0.000 0.808 72 P CB 0.316 32.037 31.700 0.035 0.000 0.779 73 K N -0.468 119.918 120.400 -0.023 0.000 2.426 73 K HA 0.094 4.415 4.320 0.001 0.000 0.193 73 K C 0.418 176.995 176.600 -0.038 0.000 1.028 73 K CA 0.248 56.521 56.287 -0.024 0.000 1.047 73 K CB -0.426 32.065 32.500 -0.015 0.000 0.821 73 K HN 0.260 nan 8.250 nan 0.000 0.513 74 D N 1.000 121.367 120.400 -0.055 0.000 2.339 74 D HA -0.023 4.617 4.640 0.001 0.000 0.245 74 D C 1.266 177.526 176.300 -0.067 0.000 1.115 74 D CA 0.031 53.992 54.000 -0.064 0.000 0.917 74 D CB 1.336 42.082 40.800 -0.090 0.000 1.192 74 D HN -0.039 nan 8.370 nan 0.000 0.428 75 E N 0.773 120.938 120.200 -0.059 0.000 2.112 75 E HA -0.163 4.187 4.350 0.001 0.000 0.190 75 E C 0.131 176.691 176.600 -0.067 0.000 0.979 75 E CA 0.882 57.248 56.400 -0.056 0.000 0.814 75 E CB 0.150 29.824 29.700 -0.043 0.000 0.762 75 E HN 0.313 nan 8.360 nan 0.000 0.460 76 E N 0.950 121.105 120.200 -0.076 0.000 1.963 76 E HA 0.216 4.567 4.350 0.001 0.000 0.274 76 E C -0.864 175.647 176.600 -0.149 0.000 1.061 76 E CA -0.322 56.023 56.400 -0.092 0.000 0.847 76 E CB 0.038 29.691 29.700 -0.079 0.000 1.083 76 E HN 0.267 nan 8.360 nan 0.000 0.402 77 R N 1.902 122.305 120.500 -0.163 0.000 2.716 77 R HA 0.434 4.775 4.340 0.001 0.000 0.271 77 R C -0.898 175.300 176.300 -0.170 0.000 1.028 77 R CA -0.956 54.991 56.100 -0.255 0.000 0.883 77 R CB 0.667 30.844 30.300 -0.205 0.000 1.250 77 R HN 0.360 nan 8.270 nan 0.000 0.465 78 H N -0.364 118.644 119.070 -0.103 0.000 2.547 78 H HA 0.149 4.705 4.556 0.001 0.000 0.362 78 H C 1.045 176.309 175.328 -0.107 0.000 1.181 78 H CA -0.704 55.292 56.048 -0.086 0.000 1.376 78 H CB 1.708 31.461 29.762 -0.015 0.000 1.488 78 H HN 0.266 nan 8.280 nan 0.000 0.583 79 V N 1.942 121.844 119.914 -0.020 0.000 2.490 79 V HA -0.190 3.930 4.120 0.001 0.000 0.250 79 V C 2.230 178.357 176.094 0.055 0.000 1.061 79 V CA 2.321 64.590 62.300 -0.050 0.000 1.064 79 V CB -0.669 31.016 31.823 -0.230 0.000 0.670 79 V HN 1.061 nan 8.190 nan 0.000 0.461 80 G N -0.719 108.136 108.800 0.092 0.000 2.848 80 G HA2 -0.062 3.898 3.960 0.001 0.000 0.208 80 G HA3 -0.062 3.898 3.960 0.001 0.000 0.208 80 G C 0.137 175.051 174.900 0.023 0.000 1.152 80 G CA -0.086 45.078 45.100 0.107 0.000 0.789 80 G HN 0.444 nan 8.290 nan 0.000 0.531 81 D N 0.850 121.263 120.400 0.023 0.000 2.422 81 D HA 0.226 4.867 4.640 0.001 0.000 0.227 81 D C 1.000 177.357 176.300 0.095 0.000 1.190 81 D CA -0.061 53.953 54.000 0.023 0.000 0.905 81 D CB 1.260 41.975 40.800 -0.141 0.000 1.034 81 D HN 0.117 nan 8.370 nan 0.000 0.507 82 L N 1.389 122.727 121.223 0.191 0.000 2.741 82 L HA 0.257 4.597 4.340 0.001 0.000 0.237 82 L C 1.504 178.523 176.870 0.249 0.000 1.178 82 L CA -0.337 54.623 54.840 0.201 0.000 0.973 82 L CB -0.306 41.877 42.059 0.206 0.000 1.255 82 L HN 0.514 nan 8.230 nan 0.000 0.498 83 G N 1.039 109.985 108.800 0.243 0.000 2.528 83 G HA2 -0.260 3.701 3.960 0.001 0.000 0.262 83 G HA3 -0.260 3.701 3.960 0.001 0.000 0.262 83 G C -0.233 174.794 174.900 0.212 0.000 1.200 83 G CA -0.426 44.798 45.100 0.206 0.000 0.951 83 G HN 0.308 nan 8.290 nan 0.000 0.566 84 N N 0.077 118.864 118.700 0.145 0.000 2.319 84 N HA 0.623 5.364 4.740 0.001 0.000 0.305 84 N C 0.146 175.684 175.510 0.047 0.000 1.103 84 N CA 0.254 53.368 53.050 0.108 0.000 0.815 84 N CB 2.117 40.642 38.487 0.064 0.000 1.288 84 N HN 1.180 nan 8.380 nan 0.000 0.493 85 V N -1.323 118.588 119.914 -0.004 0.000 2.850 85 V HA 0.727 4.847 4.120 0.001 0.000 0.315 85 V C 0.087 176.171 176.094 -0.015 0.000 1.064 85 V CA -0.480 61.748 62.300 -0.121 0.000 0.979 85 V CB 1.633 33.237 31.823 -0.365 0.000 1.039 85 V HN 0.546 nan 8.190 nan 0.000 0.452 86 T N 2.653 117.192 114.554 -0.025 0.000 2.809 86 T HA 0.748 5.099 4.350 0.001 0.000 0.284 86 T C -0.021 174.692 174.700 0.022 0.000 0.992 86 T CA 0.039 62.151 62.100 0.021 0.000 0.957 86 T CB 1.289 70.156 68.868 -0.000 0.000 0.942 86 T HN 1.300 nan 8.240 nan 0.000 0.439 87 A N 3.495 126.362 122.820 0.078 0.000 2.328 87 A HA 0.595 4.915 4.320 0.001 0.000 0.284 87 A C 0.506 178.107 177.584 0.029 0.000 1.160 87 A CA -0.827 51.235 52.037 0.043 0.000 0.818 87 A CB 0.146 19.187 19.000 0.068 0.000 1.087 87 A HN 0.882 nan 8.150 nan 0.000 0.504 88 D N 1.700 122.104 120.400 0.006 0.000 2.356 88 D HA 0.015 4.655 4.640 0.001 0.000 0.258 88 D C 1.081 177.387 176.300 0.010 0.000 1.279 88 D CA 0.092 54.094 54.000 0.004 0.000 1.016 88 D CB 0.314 41.111 40.800 -0.005 0.000 1.107 88 D HN 0.546 nan 8.370 nan 0.000 0.544 89 K N -1.181 119.223 120.400 0.006 0.000 2.362 89 K HA -0.041 4.280 4.320 0.001 0.000 0.200 89 K C 0.618 177.221 176.600 0.006 0.000 1.046 89 K CA 0.642 56.934 56.287 0.008 0.000 0.952 89 K CB -0.331 32.173 32.500 0.006 0.000 0.753 89 K HN 0.159 nan 8.250 nan 0.000 0.466 90 N N 0.753 119.453 118.700 0.001 0.000 2.322 90 N HA 0.040 4.780 4.740 0.001 0.000 0.194 90 N C 0.542 176.047 175.510 -0.007 0.000 1.126 90 N CA 0.869 53.917 53.050 -0.003 0.000 0.845 90 N CB 1.095 39.578 38.487 -0.007 0.000 0.976 90 N HN 0.545 nan 8.380 nan 0.000 0.475 91 G N 0.230 109.028 108.800 -0.004 0.000 2.136 91 G HA2 -0.248 3.712 3.960 0.001 0.000 0.242 91 G HA3 -0.248 3.712 3.960 0.001 0.000 0.242 91 G C -0.186 174.692 174.900 -0.036 0.000 0.989 91 G CA 0.029 45.120 45.100 -0.015 0.000 0.682 91 G HN 0.174 nan 8.290 nan 0.000 0.522 92 V N 0.670 120.566 119.914 -0.030 0.000 2.370 92 V HA 0.770 4.890 4.120 0.001 0.000 0.279 92 V C 0.592 176.658 176.094 -0.047 0.000 1.029 92 V CA -0.097 62.178 62.300 -0.042 0.000 0.870 92 V CB 1.495 33.299 31.823 -0.032 0.000 0.984 92 V HN 1.146 nan 8.190 nan 0.000 0.451 93 A N 6.700 129.476 122.820 -0.073 0.000 2.303 93 A HA 0.811 5.131 4.320 0.001 0.000 0.320 93 A C -0.713 176.806 177.584 -0.110 0.000 1.192 93 A CA -0.528 51.454 52.037 -0.091 0.000 0.821 93 A CB 0.626 19.551 19.000 -0.126 0.000 1.188 93 A HN 0.594 nan 8.150 nan 0.000 0.492 94 I N 3.313 123.827 120.570 -0.095 0.000 2.336 94 I HA 0.290 4.460 4.170 0.001 0.000 0.292 94 I C -0.121 175.924 176.117 -0.120 0.000 0.991 94 I CA -0.532 60.715 61.300 -0.088 0.000 1.227 94 I CB 1.268 39.234 38.000 -0.057 0.000 1.366 94 I HN 0.300 nan 8.210 nan 0.000 0.466 95 V N 5.955 125.787 119.914 -0.137 0.000 2.394 95 V HA 0.367 4.488 4.120 0.001 0.000 0.282 95 V C -0.363 175.680 176.094 -0.086 0.000 1.031 95 V CA -0.376 61.825 62.300 -0.166 0.000 0.881 95 V CB 1.688 33.372 31.823 -0.232 0.000 0.982 95 V HN 0.757 nan 8.190 nan 0.000 0.451 96 D N 4.420 124.784 120.400 -0.059 0.000 2.337 96 D HA 0.505 5.146 4.640 0.001 0.000 0.238 96 D C -1.132 175.169 176.300 0.001 0.000 1.331 96 D CA -0.113 53.872 54.000 -0.025 0.000 0.967 96 D CB 0.655 41.441 40.800 -0.023 0.000 1.382 96 D HN 0.429 nan 8.370 nan 0.000 0.549 97 I N 2.587 123.172 120.570 0.026 0.000 2.582 97 I HA 0.454 4.625 4.170 0.001 0.000 0.292 97 I C -0.655 175.498 176.117 0.059 0.000 1.066 97 I CA -1.194 60.140 61.300 0.057 0.000 1.053 97 I CB 2.372 40.442 38.000 0.116 0.000 1.241 97 I HN 0.034 nan 8.210 nan 0.000 0.421 98 V N 4.239 124.184 119.914 0.052 0.000 2.384 98 V HA 0.370 4.490 4.120 0.001 0.000 0.287 98 V C -0.874 175.253 176.094 0.055 0.000 1.020 98 V CA -0.376 61.954 62.300 0.051 0.000 0.850 98 V CB 1.747 33.591 31.823 0.034 0.000 0.987 98 V HN 0.670 nan 8.190 nan 0.000 0.436 99 D N 5.435 125.875 120.400 0.066 0.000 2.498 99 D HA 0.573 5.213 4.640 0.001 0.000 0.247 99 D C -1.826 174.493 176.300 0.030 0.000 1.070 99 D CA -1.607 52.426 54.000 0.054 0.000 0.842 99 D CB 3.141 43.993 40.800 0.087 0.000 1.361 99 D HN 0.268 nan 8.370 nan 0.000 0.484 100 P HA 0.091 nan 4.420 nan 0.000 0.245 100 P C 0.882 178.133 177.300 -0.080 0.000 1.203 100 P CA 0.327 63.407 63.100 -0.033 0.000 0.792 100 P CB 0.672 32.347 31.700 -0.042 0.000 0.997 101 L N -0.507 120.670 121.223 -0.077 0.000 2.425 101 L HA 0.222 4.562 4.340 0.001 0.000 0.215 101 L C 1.638 178.461 176.870 -0.077 0.000 1.065 101 L CA -0.047 54.697 54.840 -0.159 0.000 0.842 101 L CB -0.220 41.763 42.059 -0.125 0.000 1.033 101 L HN -0.120 nan 8.230 nan 0.000 0.474 102 I N -2.675 117.925 120.570 0.050 0.000 2.945 102 I HA 0.385 4.556 4.170 0.001 0.000 0.292 102 I C 0.228 176.421 176.117 0.126 0.000 1.093 102 I CA 0.023 61.412 61.300 0.148 0.000 1.336 102 I CB 1.342 39.437 38.000 0.158 0.000 1.435 102 I HN -0.091 nan 8.210 nan 0.000 0.593 103 S N 2.459 118.252 115.700 0.156 0.000 2.656 103 S HA 0.549 5.020 4.470 0.001 0.000 0.273 103 S C -0.250 174.389 174.600 0.066 0.000 1.168 103 S CA -0.870 57.401 58.200 0.118 0.000 0.817 103 S CB 1.572 64.865 63.200 0.155 0.000 1.146 103 S HN 0.716 nan 8.310 nan 0.000 0.475 104 L N 2.095 123.346 121.223 0.046 0.000 2.857 104 L HA 0.409 4.749 4.340 0.001 0.000 0.249 104 L C -0.135 176.739 176.870 0.007 0.000 1.172 104 L CA -0.080 54.760 54.840 0.001 0.000 0.980 104 L CB 0.360 42.426 42.059 0.011 0.000 1.299 104 L HN 0.689 nan 8.230 nan 0.000 0.535 105 S N -1.591 114.129 115.700 0.035 0.000 2.543 105 S HA 0.780 5.251 4.470 0.001 0.000 0.274 105 S C -0.218 174.417 174.600 0.058 0.000 1.149 105 S CA -0.232 57.987 58.200 0.031 0.000 0.866 105 S CB 2.140 65.357 63.200 0.028 0.000 1.111 105 S HN 0.347 nan 8.310 nan 0.000 0.457 106 G N 1.645 110.466 108.800 0.036 0.000 2.660 106 G HA2 -0.177 3.783 3.960 0.001 0.000 0.215 106 G HA3 -0.177 3.783 3.960 0.001 0.000 0.215 106 G C 0.395 175.305 174.900 0.016 0.000 1.345 106 G CA 0.345 45.468 45.100 0.038 0.000 0.877 106 G HN 1.055 nan 8.290 nan 0.000 0.549 107 E N -1.052 119.123 120.200 -0.042 0.000 2.130 107 E HA -0.173 4.178 4.350 0.001 0.000 0.196 107 E C 1.621 178.066 176.600 -0.258 0.000 0.998 107 E CA 1.902 58.176 56.400 -0.210 0.000 0.806 107 E CB -0.123 29.319 29.700 -0.430 0.000 0.738 107 E HN 0.535 nan 8.360 nan 0.000 0.459 108 Y N 0.184 120.567 120.300 0.138 0.000 2.493 108 Y HA 0.190 4.740 4.550 0.001 0.000 0.275 108 Y C 0.733 176.781 175.900 0.246 0.000 1.183 108 Y CA -0.184 58.056 58.100 0.234 0.000 1.258 108 Y CB 0.440 38.966 38.460 0.111 0.000 1.108 108 Y HN -0.155 nan 8.280 nan 0.000 0.521 109 S N 1.506 117.312 115.700 0.176 0.000 2.537 109 S HA 0.064 4.535 4.470 0.001 0.000 0.286 109 S C 1.199 175.719 174.600 -0.135 0.000 1.299 109 S CA -0.323 57.896 58.200 0.031 0.000 1.067 109 S CB 0.020 63.199 63.200 -0.035 0.000 0.864 109 S HN 0.512 nan 8.310 nan 0.000 0.494 110 I N 3.338 123.803 120.570 -0.175 0.000 3.875 110 I HA 0.369 4.539 4.170 0.001 0.000 0.329 110 I C -0.124 175.791 176.117 -0.338 0.000 1.295 110 I CA -0.535 60.562 61.300 -0.339 0.000 1.129 110 I CB -0.004 37.825 38.000 -0.285 0.000 1.008 110 I HN 0.371 nan 8.210 nan 0.000 0.413 111 I N 3.603 124.021 120.570 -0.254 0.000 2.618 111 I HA 0.135 4.305 4.170 0.001 0.000 0.284 111 I C 1.534 177.542 176.117 -0.183 0.000 1.146 111 I CA 1.232 62.408 61.300 -0.207 0.000 1.425 111 I CB 0.016 37.935 38.000 -0.134 0.000 1.383 111 I HN 0.601 nan 8.210 nan 0.000 0.562 112 G N 6.181 114.890 108.800 -0.152 0.000 2.179 112 G HA2 -0.250 3.711 3.960 0.001 0.000 0.260 112 G HA3 -0.250 3.711 3.960 0.001 0.000 0.260 112 G C 0.568 175.392 174.900 -0.127 0.000 0.977 112 G CA -0.130 44.902 45.100 -0.113 0.000 0.641 112 G HN 0.599 nan 8.290 nan 0.000 0.533 113 R N -0.663 119.724 120.500 -0.189 0.000 2.843 113 R HA 0.723 5.064 4.340 0.001 0.000 0.232 113 R C -0.576 175.654 176.300 -0.116 0.000 1.305 113 R CA -0.374 55.613 56.100 -0.189 0.000 1.096 113 R CB 0.760 30.846 30.300 -0.357 0.000 1.455 113 R HN 0.115 nan 8.270 nan 0.000 0.520 114 T N 1.375 115.892 114.554 -0.060 0.000 2.807 114 T HA 0.306 4.657 4.350 0.001 0.000 0.279 114 T C -0.659 174.035 174.700 -0.009 0.000 0.993 114 T CA -0.590 61.496 62.100 -0.023 0.000 0.970 114 T CB 1.300 70.173 68.868 0.008 0.000 0.950 114 T HN 0.212 nan 8.240 nan 0.000 0.441 115 M N 4.393 123.978 119.600 -0.024 0.000 2.146 115 M HA 0.485 4.965 4.480 0.001 0.000 0.357 115 M C -1.218 175.033 176.300 -0.081 0.000 1.261 115 M CA -0.447 54.821 55.300 -0.052 0.000 1.106 115 M CB 0.332 32.947 32.600 0.024 0.000 1.612 115 M HN 0.350 nan 8.290 nan 0.000 0.470 116 V N 5.518 125.358 119.914 -0.124 0.000 2.540 116 V HA 0.601 4.721 4.120 0.001 0.000 0.302 116 V C -1.110 174.920 176.094 -0.107 0.000 1.035 116 V CA -0.955 61.220 62.300 -0.209 0.000 0.873 116 V CB 1.973 33.486 31.823 -0.518 0.000 0.992 116 V HN 0.616 nan 8.190 nan 0.000 0.428 117 V N 5.159 125.038 119.914 -0.059 0.000 2.398 117 V HA 0.550 4.671 4.120 0.001 0.000 0.286 117 V C -0.268 175.798 176.094 -0.047 0.000 1.026 117 V CA -0.209 62.142 62.300 0.086 0.000 0.868 117 V CB 1.135 33.035 31.823 0.129 0.000 0.982 117 V HN 0.900 nan 8.190 nan 0.000 0.443 118 H N 3.578 122.723 119.070 0.125 0.000 2.508 118 H HA 0.280 4.836 4.556 0.001 0.000 0.344 118 H C 0.652 176.123 175.328 0.239 0.000 1.192 118 H CA 0.084 56.220 56.048 0.146 0.000 1.290 118 H CB 1.960 31.812 29.762 0.150 0.000 1.571 118 H HN 0.825 nan 8.280 nan 0.000 0.555 119 E N 0.803 121.210 120.200 0.344 0.000 2.077 119 E HA -0.091 4.260 4.350 0.001 0.000 0.193 119 E C -0.152 176.594 176.600 0.244 0.000 0.989 119 E CA 1.144 57.718 56.400 0.290 0.000 0.800 119 E CB 0.356 30.163 29.700 0.179 0.000 0.746 119 E HN 0.350 nan 8.360 nan 0.000 0.452 120 K N 0.244 120.733 120.400 0.149 0.000 2.313 120 K HA 0.398 4.719 4.320 0.001 0.000 0.235 120 K C -2.647 173.936 176.600 -0.030 0.000 1.035 120 K CA -2.252 54.037 56.287 0.003 0.000 0.868 120 K CB 1.104 33.618 32.500 0.023 0.000 1.232 120 K HN -0.134 nan 8.250 nan 0.000 0.459 121 P HA -0.007 nan 4.420 nan 0.000 0.271 121 P C -0.765 176.555 177.300 0.033 0.000 1.218 121 P CA -0.024 63.054 63.100 -0.036 0.000 0.780 121 P CB 0.378 32.052 31.700 -0.044 0.000 0.901 122 D N 1.868 122.321 120.400 0.088 0.000 2.312 122 D HA 0.007 4.647 4.640 0.001 0.000 0.252 122 D C 0.353 176.740 176.300 0.146 0.000 1.150 122 D CA -0.192 53.914 54.000 0.177 0.000 0.870 122 D CB 0.467 41.472 40.800 0.343 0.000 1.153 122 D HN 0.307 nan 8.370 nan 0.000 0.457 123 D N 3.818 124.294 120.400 0.127 0.000 2.324 123 D HA -0.046 4.594 4.640 0.001 0.000 0.235 123 D C 1.063 177.431 176.300 0.113 0.000 1.095 123 D CA -0.174 53.881 54.000 0.091 0.000 0.871 123 D CB -0.688 40.145 40.800 0.055 0.000 0.906 123 D HN 0.564 nan 8.370 nan 0.000 0.522 124 L N -1.225 120.106 121.223 0.180 0.000 3.843 124 L HA -0.230 4.110 4.340 0.001 0.000 0.411 124 L C 1.321 178.233 176.870 0.070 0.000 1.205 124 L CA 0.187 55.089 54.840 0.104 0.000 0.945 124 L CB -2.312 39.768 42.059 0.035 0.000 1.929 124 L HN 0.399 nan 8.230 nan 0.000 0.934 125 G N -0.365 108.557 108.800 0.203 0.000 2.162 125 G HA2 -0.339 3.621 3.960 0.001 0.000 0.260 125 G HA3 -0.339 3.621 3.960 0.001 0.000 0.260 125 G C 0.663 175.595 174.900 0.053 0.000 0.976 125 G CA 0.603 45.785 45.100 0.137 0.000 0.655 125 G HN 0.557 nan 8.290 nan 0.000 0.533 126 R N -0.013 120.516 120.500 0.047 0.000 2.546 126 R HA 0.343 4.684 4.340 0.001 0.000 0.320 126 R C 2.275 178.588 176.300 0.022 0.000 1.021 126 R CA 0.437 56.551 56.100 0.024 0.000 1.088 126 R CB 0.319 30.629 30.300 0.017 0.000 1.278 126 R HN 0.268 nan 8.270 nan 0.000 0.557 127 G N -0.174 108.642 108.800 0.026 0.000 2.511 127 G HA2 0.047 4.008 3.960 0.001 0.000 0.217 127 G HA3 0.047 4.008 3.960 0.001 0.000 0.217 127 G C 1.056 175.962 174.900 0.010 0.000 1.133 127 G CA 0.641 45.751 45.100 0.017 0.000 0.792 127 G HN 0.437 nan 8.290 nan 0.000 0.539 128 G N -0.169 108.636 108.800 0.009 0.000 2.175 128 G HA2 -0.260 3.700 3.960 0.001 0.000 0.244 128 G HA3 -0.260 3.700 3.960 0.001 0.000 0.244 128 G C 0.183 175.085 174.900 0.003 0.000 0.982 128 G CA 0.394 45.497 45.100 0.005 0.000 0.641 128 G HN 0.978 nan 8.290 nan 0.000 0.527 129 N N -0.315 118.387 118.700 0.002 0.000 2.531 129 N HA 0.511 5.251 4.740 0.001 0.000 0.290 129 N C 0.785 176.293 175.510 -0.002 0.000 1.257 129 N CA -0.414 52.635 53.050 -0.000 0.000 0.863 129 N CB 0.904 39.390 38.487 -0.002 0.000 1.320 129 N HN 0.140 nan 8.380 nan 0.000 0.538 130 E N -0.331 119.867 120.200 -0.004 0.000 2.077 130 E HA -0.276 4.074 4.350 0.001 0.000 0.193 130 E C 0.919 177.511 176.600 -0.013 0.000 0.989 130 E CA 1.180 57.577 56.400 -0.005 0.000 0.800 130 E CB 0.041 29.738 29.700 -0.005 0.000 0.746 130 E HN 0.673 nan 8.360 nan 0.000 0.452 131 E N 0.459 120.647 120.200 -0.020 0.000 2.130 131 E HA -0.204 4.147 4.350 0.001 0.000 0.196 131 E C 1.948 178.514 176.600 -0.057 0.000 0.998 131 E CA 1.474 57.852 56.400 -0.038 0.000 0.806 131 E CB -0.491 29.191 29.700 -0.031 0.000 0.738 131 E HN 0.136 nan 8.360 nan 0.000 0.459 132 S N -1.096 114.585 115.700 -0.032 0.000 2.370 132 S HA -0.189 4.282 4.470 0.001 0.000 0.226 132 S C 1.963 176.566 174.600 0.005 0.000 1.033 132 S CA 2.081 60.270 58.200 -0.018 0.000 1.011 132 S CB -0.753 62.457 63.200 0.016 0.000 0.852 132 S HN 0.652 nan 8.310 nan 0.000 0.457 133 T N -1.642 112.919 114.554 0.012 0.000 3.113 133 T HA 0.163 4.514 4.350 0.001 0.000 0.263 133 T C 1.358 176.089 174.700 0.052 0.000 1.143 133 T CA 0.637 62.758 62.100 0.036 0.000 1.090 133 T CB -0.092 68.785 68.868 0.015 0.000 0.922 133 T HN 0.427 nan 8.240 nan 0.000 0.521 134 K N 0.540 120.932 120.400 -0.012 0.000 2.325 134 K HA 0.134 4.455 4.320 0.001 0.000 0.203 134 K C 2.036 178.504 176.600 -0.220 0.000 1.128 134 K CA 1.063 57.334 56.287 -0.027 0.000 0.931 134 K CB 0.567 33.022 32.500 -0.076 0.000 1.125 134 K HN 0.456 nan 8.250 nan 0.000 0.487 135 T N -3.512 110.815 114.554 -0.378 0.000 3.087 135 T HA 0.234 4.584 4.350 0.001 0.000 0.283 135 T C 1.166 175.447 174.700 -0.700 0.000 0.956 135 T CA 0.378 62.131 62.100 -0.579 0.000 0.894 135 T CB 1.080 69.764 68.868 -0.308 0.000 1.160 135 T HN 0.294 nan 8.240 nan 0.000 0.532 136 G N 2.655 111.083 108.800 -0.619 0.000 2.155 136 G HA2 -0.338 3.623 3.960 0.001 0.000 0.257 136 G HA3 -0.338 3.623 3.960 0.001 0.000 0.257 136 G C 0.423 175.278 174.900 -0.074 0.000 0.983 136 G CA 0.122 45.082 45.100 -0.233 0.000 0.676 136 G HN 0.655 nan 8.290 nan 0.000 0.528 137 N N -2.162 116.480 118.700 -0.096 0.000 2.725 137 N HA -0.273 4.468 4.740 0.001 0.000 0.249 137 N C 1.462 176.956 175.510 -0.027 0.000 1.103 137 N CA 1.519 54.544 53.050 -0.043 0.000 0.707 137 N CB -1.331 37.148 38.487 -0.014 0.000 1.043 137 N HN 1.542 nan 8.380 nan 0.000 0.553 138 A N -0.163 122.618 122.820 -0.066 0.000 2.167 138 A HA 0.411 4.731 4.320 0.001 0.000 0.214 138 A C 1.600 179.186 177.584 0.005 0.000 1.151 138 A CA 1.867 53.862 52.037 -0.070 0.000 0.735 138 A CB -0.166 18.706 19.000 -0.214 0.000 0.802 138 A HN 1.191 nan 8.150 nan 0.000 0.467 139 G N -0.489 108.331 108.800 0.034 0.000 2.525 139 G HA2 -0.112 3.848 3.960 0.001 0.000 0.248 139 G HA3 -0.112 3.848 3.960 0.001 0.000 0.248 139 G C 0.396 175.461 174.900 0.274 0.000 1.238 139 G CA 0.422 45.597 45.100 0.126 0.000 0.926 139 G HN 1.749 nan 8.290 nan 0.000 0.574 140 S N -0.143 115.689 115.700 0.219 0.000 2.600 140 S HA 0.580 5.051 4.470 0.001 0.000 0.265 140 S C 0.456 175.175 174.600 0.198 0.000 1.325 140 S CA 0.214 58.532 58.200 0.196 0.000 1.002 140 S CB 1.049 64.313 63.200 0.107 0.000 0.921 140 S HN 0.806 nan 8.310 nan 0.000 0.554 141 R N 1.646 122.174 120.500 0.045 0.000 2.235 141 R HA 0.300 4.641 4.340 0.001 0.000 0.338 141 R C 0.618 176.868 176.300 -0.084 0.000 1.087 141 R CA -0.263 55.748 56.100 -0.148 0.000 0.948 141 R CB 0.155 30.349 30.300 -0.178 0.000 1.099 141 R HN 0.646 nan 8.270 nan 0.000 0.483 142 L N 1.484 122.666 121.223 -0.069 0.000 2.109 142 L HA 0.047 4.388 4.340 0.001 0.000 0.207 142 L C 0.922 177.758 176.870 -0.056 0.000 1.086 142 L CA 0.915 55.731 54.840 -0.040 0.000 0.760 142 L CB -0.074 41.965 42.059 -0.034 0.000 0.910 142 L HN 0.607 nan 8.230 nan 0.000 0.437 143 A N -1.325 121.449 122.820 -0.078 0.000 2.604 143 A HA 0.614 4.934 4.320 0.001 0.000 0.295 143 A C -1.172 176.366 177.584 -0.075 0.000 1.067 143 A CA -0.544 51.457 52.037 -0.061 0.000 0.683 143 A CB 1.244 20.218 19.000 -0.042 0.000 1.281 143 A HN 0.248 nan 8.150 nan 0.000 0.407 144 c N -0.875 117.690 118.600 -0.058 0.000 3.321 144 c HA 1.048 5.619 4.570 0.001 0.000 0.329 144 c C 0.051 174.124 174.090 -0.029 0.000 1.394 144 c CA -0.091 56.201 56.329 -0.062 0.000 1.291 144 c CB 1.222 43.670 42.510 -0.103 0.000 1.606 144 c HN 2.434 nan 8.230 nan 0.000 0.463 145 G N -0.068 108.721 108.800 -0.019 0.000 2.673 145 G HA2 0.624 4.585 3.960 0.001 0.000 0.292 145 G HA3 0.624 4.585 3.960 0.001 0.000 0.292 145 G C -1.652 173.243 174.900 -0.008 0.000 1.450 145 G CA -0.516 44.580 45.100 -0.006 0.000 0.837 145 G HN 1.238 nan 8.290 nan 0.000 0.505 146 V N 1.516 121.423 119.914 -0.011 0.000 2.530 146 V HA 0.286 4.407 4.120 0.001 0.000 0.282 146 V C 0.517 176.593 176.094 -0.031 0.000 1.048 146 V CA -0.308 61.977 62.300 -0.025 0.000 0.997 146 V CB 1.212 33.023 31.823 -0.022 0.000 0.987 146 V HN 0.540 nan 8.190 nan 0.000 0.477 147 I N 4.619 125.145 120.570 -0.073 0.000 2.379 147 I HA 0.444 4.615 4.170 0.001 0.000 0.290 147 I C 0.960 177.015 176.117 -0.103 0.000 1.063 147 I CA 0.598 61.829 61.300 -0.116 0.000 1.351 147 I CB 0.635 38.458 38.000 -0.294 0.000 1.410 147 I HN 0.744 nan 8.210 nan 0.000 0.505 148 G N 6.431 115.200 108.800 -0.052 0.000 2.511 148 G HA2 0.687 4.648 3.960 0.001 0.000 0.318 148 G HA3 0.687 4.648 3.960 0.001 0.000 0.318 148 G C -0.515 174.376 174.900 -0.014 0.000 1.210 148 G CA -0.848 44.232 45.100 -0.033 0.000 0.969 148 G HN 0.452 nan 8.290 nan 0.000 0.484 149 I N 1.157 121.722 120.570 -0.008 0.000 2.556 149 I HA 0.362 4.533 4.170 0.001 0.000 0.284 149 I C 0.899 177.038 176.117 0.036 0.000 1.114 149 I CA 0.009 61.316 61.300 0.011 0.000 1.418 149 I CB 1.141 39.143 38.000 0.004 0.000 1.394 149 I HN 0.497 nan 8.210 nan 0.000 0.552 150 A N 6.904 129.761 122.820 0.061 0.000 2.322 150 A HA 0.575 4.895 4.320 0.001 0.000 0.327 150 A C -0.209 177.412 177.584 0.062 0.000 1.134 150 A CA -0.754 51.330 52.037 0.078 0.000 0.831 150 A CB 1.249 20.327 19.000 0.131 0.000 1.288 150 A HN 0.743 nan 8.150 nan 0.000 0.472 151 K N 0.000 120.434 120.400 0.057 0.000 2.780 151 K HA 0.000 4.320 4.320 0.001 0.000 0.191 151 K CA 0.000 56.312 56.287 0.041 0.000 0.838 151 K CB 0.000 32.520 32.500 0.033 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543