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 3m52_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSMDFPQHSQ HVLEQLNQQR QLGLLCDCTF VVDGVHFKAH KAVLAACSEY DATA SEQUENCE FKMLFVDQKD VVHLDISNAA GLGQVLEFMY TAKLSLSPEN VDDVLAVATF DATA SEQUENCE LQMQDIITAC HALKSLA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 -1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 -1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 0 S N -2.013 113.684 115.700 -0.006 0.000 2.592 0 S HA 0.721 5.190 4.470 -0.001 0.000 0.275 0 S C -0.228 174.369 174.600 -0.006 0.000 1.169 0 S CA 0.657 58.853 58.200 -0.007 0.000 0.958 0 S CB 0.469 63.666 63.200 -0.005 0.000 1.095 0 S HN 2.177 nan 8.310 nan 0.000 0.471 1 M N 1.824 121.419 119.600 -0.008 0.000 2.294 1 M HA 0.800 5.279 4.480 -0.001 0.000 0.335 1 M C -0.198 176.099 176.300 -0.005 0.000 1.079 1 M CA -0.036 55.260 55.300 -0.006 0.000 0.982 1 M CB 0.110 nan 32.600 nan 0.000 1.651 1 M HN 0.985 nan 8.290 nan 0.000 0.437 2 D N 0.751 121.151 120.400 0.001 0.000 2.277 2 D HA 0.689 5.329 4.640 -0.001 0.000 0.249 2 D C -0.499 175.808 176.300 0.012 0.000 1.134 2 D CA 0.275 54.280 54.000 0.008 0.000 0.863 2 D CB 0.556 nan 40.800 nan 0.000 1.143 2 D HN 2.002 nan 8.370 nan 0.000 0.458 3 F N 1.746 121.708 119.950 0.020 0.000 2.449 3 F HA 0.597 5.124 4.527 -0.001 0.000 0.329 3 F C -1.441 174.403 175.800 0.074 0.000 1.245 3 F CA -1.577 56.444 58.000 0.035 0.000 1.193 3 F CB 1.079 nan 39.000 nan 0.000 1.425 3 F HN 0.512 nan 8.300 nan 0.000 0.544 4 P HA -0.073 nan 4.420 nan 0.000 0.222 4 P C 1.602 178.940 177.300 0.063 0.000 1.147 4 P CA 1.820 64.954 63.100 0.058 0.000 0.790 4 P CB -0.057 31.663 31.700 0.033 0.000 0.780 5 Q N 0.038 119.877 119.800 0.066 0.000 2.291 5 Q HA -0.229 4.111 4.340 -0.001 0.000 0.206 5 Q C 2.019 178.081 176.000 0.104 0.000 0.976 5 Q CA 1.996 57.837 55.803 0.062 0.000 0.875 5 Q CB -1.942 26.823 28.738 0.046 0.000 0.927 5 Q HN 0.496 nan 8.270 nan 0.000 0.450 6 H N 0.060 119.161 119.070 0.051 0.000 2.457 6 H HA -0.019 4.537 4.556 -0.001 0.000 0.294 6 H C 2.136 177.508 175.328 0.074 0.000 1.064 6 H CA 1.745 57.854 56.048 0.101 0.000 1.330 6 H CB 0.067 29.878 29.762 0.083 0.000 1.395 6 H HN 0.502 nan 8.280 nan 0.000 0.541 7 S N 0.547 116.200 115.700 -0.077 0.000 2.359 7 S HA -0.266 4.204 4.470 -0.001 0.000 0.222 7 S C 1.992 176.507 174.600 -0.142 0.000 1.038 7 S CA 1.669 59.785 58.200 -0.139 0.000 1.051 7 S CB -0.347 62.822 63.200 -0.053 0.000 0.944 7 S HN 0.616 nan 8.310 nan 0.000 0.433 8 Q N -0.012 119.751 119.800 -0.062 0.000 2.197 8 Q HA -0.205 4.135 4.340 -0.001 0.000 0.207 8 Q C 2.135 178.126 176.000 -0.015 0.000 0.984 8 Q CA 1.518 57.299 55.803 -0.038 0.000 0.869 8 Q CB -0.334 28.402 28.738 -0.005 0.000 0.906 8 Q HN 0.750 nan 8.270 nan 0.000 0.426 9 H N -0.162 118.831 119.070 -0.129 0.000 2.363 9 H HA -0.077 4.479 4.556 -0.001 0.000 0.301 9 H C 1.874 177.105 175.328 -0.162 0.000 1.074 9 H CA 1.195 57.170 56.048 -0.121 0.000 1.354 9 H CB 0.400 30.110 29.762 -0.085 0.000 1.397 9 H HN 0.082 nan 8.280 nan 0.000 0.516 10 V N 1.180 120.812 119.914 -0.471 0.000 2.307 10 V HA -0.228 3.892 4.120 -0.001 0.000 0.245 10 V C 2.743 178.674 176.094 -0.272 0.000 1.045 10 V CA 1.439 63.453 62.300 -0.476 0.000 1.024 10 V CB -0.648 30.909 31.823 -0.444 0.000 0.651 10 V HN 0.287 nan 8.190 nan 0.000 0.449 11 L N 0.039 121.144 121.223 -0.197 0.000 2.093 11 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 11 L C 2.383 179.224 176.870 -0.049 0.000 1.085 11 L CA 1.825 56.587 54.840 -0.130 0.000 0.755 11 L CB -0.635 41.341 42.059 -0.139 0.000 0.904 11 L HN 0.336 nan 8.230 nan 0.000 0.435 12 E N -1.033 119.138 120.200 -0.048 0.000 2.085 12 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 12 E C 2.099 178.702 176.600 0.005 0.000 0.994 12 E CA 1.362 57.760 56.400 -0.003 0.000 0.801 12 E CB -0.035 29.677 29.700 0.020 0.000 0.743 12 E HN 0.531 nan 8.360 nan 0.000 0.453 13 Q N -0.007 119.770 119.800 -0.039 0.000 2.172 13 Q HA -0.066 4.274 4.340 -0.001 0.000 0.200 13 Q C 2.357 178.345 176.000 -0.020 0.000 0.964 13 Q CA 0.704 56.484 55.803 -0.038 0.000 0.855 13 Q CB -0.006 28.663 28.738 -0.116 0.000 0.918 13 Q HN 0.366 nan 8.270 nan 0.000 0.444 14 L N 0.736 121.942 121.223 -0.028 0.000 2.093 14 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 14 L C 2.156 179.175 176.870 0.249 0.000 1.085 14 L CA 0.979 55.840 54.840 0.035 0.000 0.755 14 L CB -0.379 41.648 42.059 -0.053 0.000 0.904 14 L HN 0.197 nan 8.230 nan 0.000 0.435 15 N N -0.376 118.455 118.700 0.218 0.000 2.188 15 N HA -0.212 4.528 4.740 -0.001 0.000 0.184 15 N C 1.879 177.381 175.510 -0.012 0.000 1.018 15 N CA 1.020 54.116 53.050 0.076 0.000 0.858 15 N CB -0.019 38.526 38.487 0.097 0.000 0.989 15 N HN 0.225 nan 8.380 nan 0.000 0.426 16 Q N 0.319 120.131 119.800 0.020 0.000 2.096 16 Q HA -0.192 4.148 4.340 -0.001 0.000 0.204 16 Q C 1.729 177.737 176.000 0.014 0.000 0.982 16 Q CA 1.481 57.290 55.803 0.010 0.000 0.850 16 Q CB -0.051 28.698 28.738 0.019 0.000 0.901 16 Q HN 0.594 nan 8.270 nan 0.000 0.422 17 Q N -0.304 119.528 119.800 0.053 0.000 2.084 17 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 17 Q C 2.197 178.220 176.000 0.039 0.000 0.978 17 Q CA 1.272 57.128 55.803 0.088 0.000 0.844 17 Q CB -0.176 28.680 28.738 0.197 0.000 0.898 17 Q HN 0.248 nan 8.270 nan 0.000 0.426 18 R N 0.847 121.342 120.500 -0.008 0.000 2.081 18 R HA -0.220 4.120 4.340 -0.001 0.000 0.235 18 R C 2.287 178.511 176.300 -0.127 0.000 1.131 18 R CA 1.763 57.757 56.100 -0.176 0.000 0.960 18 R CB -0.064 29.970 30.300 -0.443 0.000 0.856 18 R HN 0.271 nan 8.270 nan 0.000 0.436 19 Q N 0.300 120.044 119.800 -0.094 0.000 2.061 19 Q HA -0.139 4.200 4.340 -0.001 0.000 0.204 19 Q C 1.629 177.606 176.000 -0.038 0.000 0.984 19 Q CA 1.607 57.375 55.803 -0.059 0.000 0.846 19 Q CB 0.023 28.736 28.738 -0.041 0.000 0.902 19 Q HN 0.428 nan 8.270 nan 0.000 0.421 20 L N -0.701 120.506 121.223 -0.027 0.000 2.592 20 L HA 0.281 4.621 4.340 -0.001 0.000 0.227 20 L C 0.891 177.750 176.870 -0.019 0.000 1.127 20 L CA 0.239 55.069 54.840 -0.017 0.000 0.884 20 L CB 0.054 42.110 42.059 -0.004 0.000 1.065 20 L HN 0.452 nan 8.230 nan 0.000 0.457 21 G N 1.331 110.111 108.800 -0.034 0.000 2.256 21 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.272 21 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.272 21 G C -0.608 174.276 174.900 -0.027 0.000 1.076 21 G CA -0.254 44.823 45.100 -0.039 0.000 0.882 21 G HN 0.127 nan 8.290 nan 0.000 0.497 22 L N -0.308 120.906 121.223 -0.015 0.000 2.356 22 L HA 0.684 5.024 4.340 -0.001 0.000 0.277 22 L C 1.199 178.104 176.870 0.059 0.000 0.996 22 L CA -0.439 54.413 54.840 0.021 0.000 0.822 22 L CB 1.678 43.760 42.059 0.038 0.000 1.256 22 L HN 0.419 nan 8.230 nan 0.000 0.413 23 L N 1.487 122.739 121.223 0.049 0.000 4.367 23 L HA -0.292 4.048 4.340 -0.001 0.000 0.424 23 L C -0.199 176.717 176.870 0.077 0.000 1.152 23 L CA 0.051 54.945 54.840 0.089 0.000 0.974 23 L CB -1.901 40.241 42.059 0.140 0.000 2.012 23 L HN 0.559 nan 8.230 nan 0.000 0.922 24 C N 1.668 120.908 119.300 -0.099 0.000 2.514 24 C HA 0.320 4.779 4.460 -0.001 0.000 0.392 24 C C 1.433 176.360 174.990 -0.105 0.000 1.294 24 C CA 0.265 59.131 59.018 -0.253 0.000 1.957 24 C CB 0.594 28.158 27.740 -0.292 0.000 2.541 24 C HN 0.533 nan 8.230 nan 0.000 0.569 25 D N 0.178 120.519 120.400 -0.097 0.000 2.500 25 D HA 0.148 4.788 4.640 -0.001 0.000 0.217 25 D C 0.217 176.471 176.300 -0.077 0.000 1.159 25 D CA 0.008 53.966 54.000 -0.069 0.000 0.828 25 D CB -0.352 40.410 40.800 -0.064 0.000 1.039 25 D HN 0.653 nan 8.370 nan 0.000 0.512 26 C N -1.079 118.178 119.300 -0.072 0.000 3.323 26 C HA 0.916 5.376 4.460 -0.001 0.000 0.324 26 C C -0.499 174.522 174.990 0.052 0.000 1.428 26 C CA -0.537 58.479 59.018 -0.004 0.000 1.368 26 C CB 1.418 29.139 27.740 -0.032 0.000 1.731 26 C HN 0.178 nan 8.230 nan 0.000 0.455 27 T N 0.065 114.682 114.554 0.105 0.000 2.881 27 T HA 0.583 4.933 4.350 -0.001 0.000 0.291 27 T C -1.212 173.599 174.700 0.185 0.000 0.990 27 T CA -0.118 62.047 62.100 0.109 0.000 0.976 27 T CB 0.803 69.663 68.868 -0.012 0.000 0.970 27 T HN 1.029 nan 8.240 nan 0.000 0.438 28 F N 5.763 125.777 119.950 0.108 0.000 2.411 28 F HA 0.652 5.179 4.527 -0.001 0.000 0.350 28 F C -0.713 175.208 175.800 0.202 0.000 1.114 28 F CA -0.620 57.467 58.000 0.145 0.000 1.135 28 F CB 0.986 40.038 39.000 0.086 0.000 1.120 28 F HN 0.429 nan 8.300 nan 0.000 0.495 29 V N 7.211 127.065 119.914 -0.100 0.000 2.370 29 V HA 0.447 4.566 4.120 -0.001 0.000 0.283 29 V C -0.741 175.369 176.094 0.026 0.000 1.023 29 V CA -0.730 61.596 62.300 0.043 0.000 0.857 29 V CB 1.316 33.122 31.823 -0.029 0.000 0.985 29 V HN 0.581 nan 8.190 nan 0.000 0.443 30 V N 3.917 123.993 119.914 0.271 0.000 2.409 30 V HA 0.468 4.588 4.120 -0.001 0.000 0.290 30 V C 0.193 176.421 176.094 0.223 0.000 1.017 30 V CA -0.550 61.890 62.300 0.233 0.000 0.841 30 V CB 1.268 33.274 31.823 0.305 0.000 1.003 30 V HN 0.955 nan 8.190 nan 0.000 0.426 31 D N 4.133 124.609 120.400 0.127 0.000 2.870 31 D HA -0.204 4.436 4.640 -0.001 0.000 0.228 31 D C 1.343 177.710 176.300 0.110 0.000 1.147 31 D CA 1.819 55.881 54.000 0.103 0.000 0.757 31 D CB -0.887 39.977 40.800 0.107 0.000 1.091 31 D HN 1.415 nan 8.370 nan 0.000 0.429 32 G N -2.048 106.825 108.800 0.122 0.000 2.253 32 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.251 32 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.251 32 G C 0.457 175.485 174.900 0.213 0.000 0.998 32 G CA 0.297 45.479 45.100 0.138 0.000 0.621 32 G HN 0.596 nan 8.290 nan 0.000 0.524 33 V N 2.212 122.264 119.914 0.230 0.000 2.583 33 V HA 0.352 4.472 4.120 -0.001 0.000 0.287 33 V C 0.639 176.933 176.094 0.332 0.000 1.051 33 V CA -0.528 61.896 62.300 0.207 0.000 1.010 33 V CB 1.069 32.993 31.823 0.169 0.000 0.988 33 V HN 0.380 nan 8.190 nan 0.000 0.478 34 H N 4.308 123.347 119.070 -0.051 0.000 2.604 34 H HA 0.386 4.942 4.556 -0.000 0.000 0.306 34 H C -1.156 174.069 175.328 -0.172 0.000 1.075 34 H CA -0.321 55.728 56.048 0.002 0.000 1.357 34 H CB 0.724 30.475 29.762 -0.019 0.000 1.426 34 H HN 0.471 nan 8.280 nan 0.000 0.470 35 F N 2.615 122.692 119.950 0.212 0.000 2.482 35 F HA 0.237 4.764 4.527 -0.000 0.000 0.331 35 F C 0.324 176.175 175.800 0.085 0.000 1.115 35 F CA -1.131 56.946 58.000 0.128 0.000 0.955 35 F CB 1.293 40.367 39.000 0.123 0.000 1.136 35 F HN 0.283 nan 8.300 nan 0.000 0.452 36 K N 2.337 122.825 120.400 0.146 0.000 2.249 36 K HA 0.781 5.101 4.320 -0.001 0.000 0.280 36 K C -0.263 176.314 176.600 -0.038 0.000 1.033 36 K CA -0.181 56.127 56.287 0.036 0.000 0.946 36 K CB 1.336 33.817 32.500 -0.032 0.000 1.005 36 K HN 0.793 nan 8.250 nan 0.000 0.469 37 A N 2.393 125.173 122.820 -0.068 0.000 2.568 37 A HA 0.564 4.883 4.320 -0.001 0.000 0.291 37 A C -1.554 175.907 177.584 -0.206 0.000 1.159 37 A CA -0.821 51.161 52.037 -0.092 0.000 0.679 37 A CB 0.640 19.703 19.000 0.104 0.000 1.285 37 A HN 0.779 nan 8.150 nan 0.000 0.428 38 H N 0.870 120.019 119.070 0.131 0.000 2.517 38 H HA 0.377 4.933 4.556 -0.000 0.000 0.317 38 H C 0.839 176.107 175.328 -0.100 0.000 1.080 38 H CA -0.369 55.685 56.048 0.010 0.000 1.301 38 H CB 1.423 31.208 29.762 0.039 0.000 1.425 38 H HN 0.694 nan 8.280 nan 0.000 0.471 39 K N 2.352 122.643 120.400 -0.182 0.000 2.059 39 K HA -0.265 4.054 4.320 -0.001 0.000 0.212 39 K C 2.129 178.620 176.600 -0.182 0.000 1.050 39 K CA 1.655 57.627 56.287 -0.524 0.000 0.927 39 K CB -0.112 31.899 32.500 -0.814 0.000 0.714 39 K HN 0.708 nan 8.250 nan 0.000 0.447 40 A N 0.834 123.605 122.820 -0.081 0.000 1.908 40 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 40 A C 2.372 179.940 177.584 -0.027 0.000 1.181 40 A CA 1.667 53.684 52.037 -0.034 0.000 0.627 40 A CB -0.695 18.276 19.000 -0.049 0.000 0.818 40 A HN 0.102 nan 8.150 nan 0.000 0.445 41 V N 0.250 120.135 119.914 -0.048 0.000 2.295 41 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 41 V C 2.578 178.616 176.094 -0.093 0.000 1.049 41 V CA 1.964 64.173 62.300 -0.152 0.000 1.024 41 V CB -0.779 30.838 31.823 -0.343 0.000 0.648 41 V HN 0.569 nan 8.190 nan 0.000 0.447 42 L N 0.045 121.261 121.223 -0.011 0.000 2.046 42 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 42 L C 2.758 179.769 176.870 0.235 0.000 1.077 42 L CA 1.697 56.563 54.840 0.044 0.000 0.747 42 L CB -0.921 41.126 42.059 -0.019 0.000 0.896 42 L HN 0.386 nan 8.230 nan 0.000 0.432 43 A N 0.060 123.047 122.820 0.279 0.000 1.972 43 A HA -0.134 4.186 4.320 -0.001 0.000 0.219 43 A C 2.492 180.173 177.584 0.163 0.000 1.169 43 A CA 1.655 53.859 52.037 0.279 0.000 0.635 43 A CB -0.528 18.625 19.000 0.255 0.000 0.810 43 A HN 0.419 nan 8.150 nan 0.000 0.446 44 A N -1.492 121.383 122.820 0.092 0.000 1.968 44 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 44 A C 2.126 179.751 177.584 0.068 0.000 1.169 44 A CA 1.590 53.655 52.037 0.047 0.000 0.638 44 A CB -0.851 18.140 19.000 -0.015 0.000 0.812 44 A HN 0.593 nan 8.150 nan 0.000 0.446 45 C N -1.353 118.006 119.300 0.098 0.000 2.551 45 C HA 0.387 4.846 4.460 -0.001 0.000 0.277 45 C C 1.302 176.413 174.990 0.201 0.000 1.349 45 C CA 0.557 59.657 59.018 0.137 0.000 1.750 45 C CB -0.583 27.236 27.740 0.132 0.000 2.058 45 C HN 0.480 nan 8.230 nan 0.000 0.518 46 S N -0.210 115.645 115.700 0.258 0.000 2.619 46 S HA 0.315 4.784 4.470 -0.001 0.000 0.280 46 S C 0.082 174.810 174.600 0.212 0.000 1.150 46 S CA -0.285 58.084 58.200 0.282 0.000 0.978 46 S CB 1.211 64.710 63.200 0.498 0.000 1.041 46 S HN 0.290 nan 8.310 nan 0.000 0.485 47 E N 3.457 123.724 120.200 0.112 0.000 2.153 47 E HA -0.153 4.197 4.350 -0.001 0.000 0.194 47 E C 1.338 177.936 176.600 -0.003 0.000 0.988 47 E CA 1.835 58.263 56.400 0.047 0.000 0.811 47 E CB -0.302 29.403 29.700 0.008 0.000 0.746 47 E HN 0.823 nan 8.360 nan 0.000 0.466 48 Y N -0.310 119.889 120.300 -0.168 0.000 2.128 48 Y HA -0.229 4.320 4.550 -0.001 0.000 0.284 48 Y C 1.578 177.289 175.900 -0.315 0.000 1.154 48 Y CA 2.012 59.915 58.100 -0.329 0.000 1.149 48 Y CB -0.473 37.682 38.460 -0.507 0.000 0.976 48 Y HN 0.079 nan 8.280 nan 0.000 0.505 49 F N 0.737 120.614 119.950 -0.123 0.000 2.146 49 F HA -0.094 4.433 4.527 -0.001 0.000 0.298 49 F C 2.572 178.225 175.800 -0.245 0.000 1.096 49 F CA 1.793 59.621 58.000 -0.286 0.000 1.275 49 F CB -0.793 38.257 39.000 0.085 0.000 1.008 49 F HN -0.033 nan 8.300 nan 0.000 0.480 50 K N -0.297 120.197 120.400 0.156 0.000 2.044 50 K HA -0.274 4.045 4.320 -0.001 0.000 0.210 50 K C 2.121 178.734 176.600 0.022 0.000 1.049 50 K CA 1.877 58.252 56.287 0.148 0.000 0.927 50 K CB -0.272 32.292 32.500 0.107 0.000 0.713 50 K HN 0.103 nan 8.250 nan 0.000 0.443 51 M N 0.732 120.267 119.600 -0.108 0.000 2.175 51 M HA -0.093 4.387 4.480 -0.001 0.000 0.264 51 M C 1.875 178.034 176.300 -0.235 0.000 1.063 51 M CA 1.010 56.217 55.300 -0.155 0.000 1.119 51 M CB -0.375 32.113 32.600 -0.187 0.000 1.377 51 M HN 0.208 nan 8.290 nan 0.000 0.415 52 L N -0.939 120.009 121.223 -0.458 0.000 2.131 52 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 52 L C 1.581 178.227 176.870 -0.373 0.000 1.092 52 L CA 1.815 56.325 54.840 -0.551 0.000 0.759 52 L CB -0.624 40.895 42.059 -0.901 0.000 0.903 52 L HN 0.228 nan 8.230 nan 0.000 0.435 53 F N -2.371 117.568 119.950 -0.018 0.000 2.416 53 F HA 0.033 4.560 4.527 -0.001 0.000 0.296 53 F C 2.187 177.989 175.800 0.002 0.000 1.099 53 F CA 0.538 58.546 58.000 0.014 0.000 1.427 53 F CB -1.033 37.993 39.000 0.042 0.000 1.079 53 F HN -0.170 nan 8.300 nan 0.000 0.536 54 V N -0.676 119.311 119.914 0.122 0.000 2.239 54 V HA -0.166 3.954 4.120 -0.001 0.000 0.242 54 V C 0.281 176.397 176.094 0.036 0.000 1.038 54 V CA 1.792 64.133 62.300 0.068 0.000 1.002 54 V CB -0.196 31.649 31.823 0.037 0.000 0.641 54 V HN 0.130 nan 8.190 nan 0.000 0.449 55 D N -1.601 118.797 120.400 -0.004 0.000 2.381 55 D HA 0.194 4.834 4.640 -0.001 0.000 0.245 55 D C 1.088 177.370 176.300 -0.030 0.000 1.297 55 D CA -0.226 53.770 54.000 -0.006 0.000 0.931 55 D CB 1.042 41.838 40.800 -0.006 0.000 1.334 55 D HN 0.466 nan 8.370 nan 0.000 0.535 56 Q N 1.524 121.311 119.800 -0.021 0.000 2.181 56 Q HA -0.137 4.203 4.340 -0.001 0.000 0.205 56 Q C 0.943 176.960 176.000 0.028 0.000 0.980 56 Q CA 0.874 56.659 55.803 -0.029 0.000 0.862 56 Q CB 0.084 28.815 28.738 -0.011 0.000 0.905 56 Q HN 0.222 nan 8.270 nan 0.000 0.429 57 K N 0.931 121.359 120.400 0.047 0.000 2.283 57 K HA -0.111 4.208 4.320 -0.001 0.000 0.202 57 K C 0.223 176.874 176.600 0.085 0.000 1.048 57 K CA 1.399 57.746 56.287 0.100 0.000 0.948 57 K CB 0.121 32.662 32.500 0.068 0.000 0.742 57 K HN 0.532 nan 8.250 nan 0.000 0.458 58 D N -0.483 119.921 120.400 0.006 0.000 2.559 58 D HA 0.078 4.718 4.640 -0.001 0.000 0.234 58 D C -0.289 175.957 176.300 -0.089 0.000 1.226 58 D CA -0.322 53.650 54.000 -0.046 0.000 0.830 58 D CB 0.286 41.068 40.800 -0.030 0.000 1.028 58 D HN -0.270 nan 8.370 nan 0.000 0.492 59 V N 0.685 120.542 119.914 -0.095 0.000 2.547 59 V HA 0.242 4.362 4.120 -0.001 0.000 0.299 59 V C 0.607 176.620 176.094 -0.134 0.000 1.040 59 V CA -1.338 60.903 62.300 -0.098 0.000 0.913 59 V CB 2.103 33.860 31.823 -0.111 0.000 0.992 59 V HN 0.171 nan 8.190 nan 0.000 0.449 60 V N 5.260 125.121 119.914 -0.087 0.000 2.832 60 V HA -0.103 4.017 4.120 -0.001 0.000 0.299 60 V C 0.505 176.590 176.094 -0.016 0.000 1.201 60 V CA 0.373 62.618 62.300 -0.091 0.000 1.325 60 V CB 0.080 31.930 31.823 0.044 0.000 0.871 60 V HN 0.869 nan 8.190 nan 0.000 0.509 61 H N 7.184 126.286 119.070 0.054 0.000 2.998 61 H HA 0.339 4.895 4.556 -0.001 0.000 0.241 61 H C 0.049 175.394 175.328 0.029 0.000 1.852 61 H CA 0.030 56.101 56.048 0.038 0.000 1.419 61 H CB -0.183 29.591 29.762 0.019 0.000 1.793 61 H HN 0.471 nan 8.280 nan 0.000 0.553 62 L N 1.950 123.262 121.223 0.147 0.000 2.372 62 L HA 0.211 4.551 4.340 -0.001 0.000 0.274 62 L C -0.293 176.586 176.870 0.015 0.000 0.988 62 L CA -0.827 54.038 54.840 0.042 0.000 0.833 62 L CB 1.793 43.840 42.059 -0.020 0.000 1.236 62 L HN 0.198 nan 8.230 nan 0.000 0.410 63 D N 5.070 125.460 120.400 -0.017 0.000 2.338 63 D HA 0.129 4.768 4.640 -0.001 0.000 0.255 63 D C 0.897 177.132 176.300 -0.109 0.000 1.237 63 D CA -0.081 53.898 54.000 -0.035 0.000 0.883 63 D CB 0.920 41.706 40.800 -0.023 0.000 1.087 63 D HN 0.550 nan 8.370 nan 0.000 0.485 64 I N 0.891 121.372 120.570 -0.148 0.000 3.861 64 I HA 0.107 4.276 4.170 -0.001 0.000 0.329 64 I C 1.750 177.778 176.117 -0.148 0.000 1.321 64 I CA -0.420 60.739 61.300 -0.234 0.000 1.126 64 I CB 0.301 38.052 38.000 -0.415 0.000 1.018 64 I HN 0.109 nan 8.210 nan 0.000 0.407 65 S N 2.301 117.946 115.700 -0.091 0.000 2.392 65 S HA -0.204 4.266 4.470 -0.001 0.000 0.232 65 S C 1.648 176.234 174.600 -0.023 0.000 1.041 65 S CA 2.100 60.271 58.200 -0.049 0.000 1.026 65 S CB -0.447 62.745 63.200 -0.014 0.000 0.845 65 S HN 0.676 nan 8.310 nan 0.000 0.465 66 N N 1.001 119.676 118.700 -0.041 0.000 2.280 66 N HA 0.261 5.001 4.740 -0.001 0.000 0.192 66 N C 0.168 175.650 175.510 -0.047 0.000 1.109 66 N CA 0.478 53.511 53.050 -0.028 0.000 0.855 66 N CB 0.218 38.689 38.487 -0.026 0.000 0.974 66 N HN 0.449 nan 8.380 nan 0.000 0.482 67 A N 1.284 124.055 122.820 -0.082 0.000 2.566 67 A HA 0.336 4.655 4.320 -0.001 0.000 0.245 67 A C 0.652 178.205 177.584 -0.052 0.000 1.056 67 A CA -0.162 51.815 52.037 -0.100 0.000 0.757 67 A CB 0.004 18.910 19.000 -0.158 0.000 0.979 67 A HN 0.276 nan 8.150 nan 0.000 0.508 68 A N 2.300 125.090 122.820 -0.050 0.000 2.488 68 A HA 0.512 4.831 4.320 -0.001 0.000 0.249 68 A C 1.664 179.232 177.584 -0.027 0.000 1.083 68 A CA 0.728 52.747 52.037 -0.030 0.000 0.768 68 A CB -0.508 18.473 19.000 -0.032 0.000 1.017 68 A HN 2.756 nan 8.150 nan 0.000 0.496 69 G N 1.016 109.811 108.800 -0.009 0.000 2.213 69 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.236 69 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.236 69 G C 0.830 175.745 174.900 0.026 0.000 0.991 69 G CA 0.601 45.698 45.100 -0.004 0.000 0.629 69 G HN 1.370 nan 8.290 nan 0.000 0.517 70 L N 1.958 123.210 121.223 0.048 0.000 2.201 70 L HA 0.348 4.687 4.340 -0.001 0.000 0.212 70 L C 2.545 179.518 176.870 0.172 0.000 1.105 70 L CA 2.750 57.669 54.840 0.131 0.000 0.775 70 L CB -0.560 41.568 42.059 0.114 0.000 0.913 70 L HN 0.406 nan 8.230 nan 0.000 0.440 71 G N -1.568 107.287 108.800 0.092 0.000 2.807 71 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.207 71 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.207 71 G C 1.360 176.254 174.900 -0.011 0.000 1.151 71 G CA 0.498 45.618 45.100 0.033 0.000 0.800 71 G HN 0.433 nan 8.290 nan 0.000 0.523 72 Q N -0.928 118.885 119.800 0.021 0.000 2.378 72 Q HA 0.221 4.561 4.340 -0.001 0.000 0.229 72 Q C 2.421 178.440 176.000 0.032 0.000 0.882 72 Q CA 0.190 56.001 55.803 0.013 0.000 0.936 72 Q CB 0.404 29.145 28.738 0.004 0.000 1.092 72 Q HN 0.224 nan 8.270 nan 0.000 0.535 73 V N 0.337 120.280 119.914 0.048 0.000 2.302 73 V HA -0.157 3.963 4.120 -0.001 0.000 0.243 73 V C 2.004 178.094 176.094 -0.007 0.000 1.036 73 V CA 1.379 63.732 62.300 0.089 0.000 1.020 73 V CB -0.533 31.433 31.823 0.239 0.000 0.657 73 V HN 0.338 nan 8.190 nan 0.000 0.453 74 L N 0.099 121.118 121.223 -0.339 0.000 1.989 74 L HA -0.168 4.172 4.340 -0.001 0.000 0.211 74 L C 2.548 179.343 176.870 -0.125 0.000 1.071 74 L CA 2.016 56.549 54.840 -0.512 0.000 0.749 74 L CB -0.736 40.735 42.059 -0.979 0.000 0.890 74 L HN 0.246 nan 8.230 nan 0.000 0.431 75 E N -0.770 119.361 120.200 -0.114 0.000 2.097 75 E HA -0.297 4.053 4.350 -0.001 0.000 0.196 75 E C 2.128 178.769 176.600 0.069 0.000 1.000 75 E CA 1.742 58.134 56.400 -0.014 0.000 0.804 75 E CB -0.498 29.186 29.700 -0.027 0.000 0.740 75 E HN 0.601 nan 8.360 nan 0.000 0.454 76 F N 0.797 120.726 119.950 -0.034 0.000 2.102 76 F HA -0.174 4.352 4.527 -0.001 0.000 0.298 76 F C 2.376 178.167 175.800 -0.014 0.000 1.105 76 F CA 1.399 59.391 58.000 -0.013 0.000 1.239 76 F CB -0.264 38.730 39.000 -0.010 0.000 0.991 76 F HN -0.060 nan 8.300 nan 0.000 0.474 77 M N -1.086 118.541 119.600 0.045 0.000 2.144 77 M HA -0.279 4.201 4.480 -0.001 0.000 0.260 77 M C 1.841 177.949 176.300 -0.319 0.000 1.067 77 M CA 1.990 57.209 55.300 -0.134 0.000 1.095 77 M CB -0.717 31.824 32.600 -0.098 0.000 1.365 77 M HN 0.234 nan 8.290 nan 0.000 0.406 78 Y N -0.827 119.371 120.300 -0.170 0.000 2.490 78 Y HA -0.043 4.507 4.550 -0.000 0.000 0.285 78 Y C 2.587 178.386 175.900 -0.167 0.000 1.117 78 Y CA 1.366 59.381 58.100 -0.141 0.000 1.262 78 Y CB 0.150 38.555 38.460 -0.092 0.000 1.043 78 Y HN 0.367 nan 8.280 nan 0.000 0.553 79 T N -5.885 108.619 114.554 -0.083 0.000 2.992 79 T HA 0.515 4.864 4.350 -0.001 0.000 0.255 79 T C 1.416 175.996 174.700 -0.199 0.000 0.938 79 T CA 0.328 62.371 62.100 -0.095 0.000 0.895 79 T CB 0.241 69.091 68.868 -0.030 0.000 1.221 79 T HN 0.171 nan 8.240 nan 0.000 0.512 80 A N 0.868 123.428 122.820 -0.432 0.000 3.396 80 A HA -0.162 4.157 4.320 -0.001 0.000 0.267 80 A C 0.406 177.944 177.584 -0.078 0.000 1.139 80 A CA 1.067 52.778 52.037 -0.544 0.000 1.115 80 A CB -2.193 16.609 19.000 -0.329 0.000 1.133 80 A HN 0.464 nan 8.150 nan 0.000 0.920 81 K N -0.752 119.640 120.400 -0.012 0.000 2.382 81 K HA 0.594 4.914 4.320 -0.001 0.000 0.275 81 K C -0.436 176.276 176.600 0.186 0.000 1.009 81 K CA -0.043 56.291 56.287 0.078 0.000 0.970 81 K CB 0.801 33.324 32.500 0.039 0.000 0.934 81 K HN 0.706 nan 8.250 nan 0.000 0.479 82 L N 0.930 122.244 121.223 0.151 0.000 2.588 82 L HA 0.184 4.524 4.340 -0.001 0.000 0.263 82 L C -0.886 176.024 176.870 0.067 0.000 0.935 82 L CA 0.115 55.036 54.840 0.136 0.000 0.891 82 L CB 2.295 44.455 42.059 0.169 0.000 1.318 82 L HN 0.495 nan 8.230 nan 0.000 0.409 83 S N 5.232 120.956 115.700 0.040 0.000 2.790 83 S HA 0.545 5.015 4.470 -0.001 0.000 0.202 83 S C -0.209 174.396 174.600 0.009 0.000 1.383 83 S CA -0.440 57.774 58.200 0.023 0.000 1.026 83 S CB -0.306 62.906 63.200 0.020 0.000 1.253 83 S HN 0.399 nan 8.310 nan 0.000 0.489 84 L N 2.662 123.888 121.223 0.005 0.000 2.395 84 L HA 0.608 4.947 4.340 -0.001 0.000 0.269 84 L C 0.543 177.410 176.870 -0.004 0.000 1.133 84 L CA -0.287 54.548 54.840 -0.008 0.000 0.812 84 L CB 1.075 43.124 42.059 -0.015 0.000 1.125 84 L HN 0.556 nan 8.230 nan 0.000 0.452 85 S N 0.498 116.192 115.700 -0.009 0.000 2.537 85 S HA 0.427 4.896 4.470 -0.001 0.000 0.271 85 S C -2.388 172.206 174.600 -0.010 0.000 1.148 85 S CA -1.144 57.053 58.200 -0.006 0.000 0.868 85 S CB 1.989 65.188 63.200 -0.002 0.000 1.115 85 S HN 0.306 nan 8.310 nan 0.000 0.461 86 P HA -0.213 nan 4.420 nan 0.000 0.220 86 P C 0.906 178.199 177.300 -0.012 0.000 1.155 86 P CA 1.792 64.886 63.100 -0.009 0.000 0.880 86 P CB -0.036 31.662 31.700 -0.004 0.000 0.790 87 E N -0.663 119.531 120.200 -0.009 0.000 2.204 87 E HA -0.120 4.230 4.350 -0.001 0.000 0.194 87 E C 1.556 178.147 176.600 -0.015 0.000 0.989 87 E CA 1.206 57.600 56.400 -0.010 0.000 0.824 87 E CB -0.620 29.077 29.700 -0.006 0.000 0.756 87 E HN 0.467 nan 8.360 nan 0.000 0.477 88 N N -0.704 117.985 118.700 -0.017 0.000 2.171 88 N HA -0.034 4.706 4.740 -0.001 0.000 0.212 88 N C 1.210 176.699 175.510 -0.035 0.000 1.184 88 N CA 0.499 53.535 53.050 -0.022 0.000 0.888 88 N CB -0.033 38.444 38.487 -0.016 0.000 1.038 88 N HN 0.073 nan 8.380 nan 0.000 0.517 89 V N 0.758 120.649 119.914 -0.039 0.000 2.324 89 V HA -0.219 3.901 4.120 -0.001 0.000 0.250 89 V C 1.675 177.724 176.094 -0.074 0.000 1.060 89 V CA 2.159 64.424 62.300 -0.058 0.000 1.042 89 V CB -0.591 31.198 31.823 -0.058 0.000 0.650 89 V HN 0.186 nan 8.190 nan 0.000 0.450 90 D N -0.038 120.326 120.400 -0.061 0.000 2.183 90 D HA -0.104 4.536 4.640 -0.001 0.000 0.203 90 D C 1.910 178.173 176.300 -0.061 0.000 0.969 90 D CA 1.251 55.213 54.000 -0.065 0.000 0.842 90 D CB -0.242 40.530 40.800 -0.047 0.000 0.957 90 D HN 0.444 nan 8.370 nan 0.000 0.484 91 D N 0.252 120.621 120.400 -0.051 0.000 2.117 91 D HA -0.081 4.559 4.640 -0.001 0.000 0.198 91 D C 2.333 178.601 176.300 -0.054 0.000 0.982 91 D CA 0.368 54.338 54.000 -0.049 0.000 0.828 91 D CB -0.132 40.645 40.800 -0.039 0.000 0.967 91 D HN 0.056 nan 8.370 nan 0.000 0.464 92 V N 1.349 121.229 119.914 -0.057 0.000 2.270 92 V HA -0.185 3.935 4.120 -0.001 0.000 0.245 92 V C 2.624 178.668 176.094 -0.083 0.000 1.043 92 V CA 1.042 63.302 62.300 -0.066 0.000 1.014 92 V CB -0.487 31.290 31.823 -0.076 0.000 0.645 92 V HN 0.214 nan 8.190 nan 0.000 0.447 93 L N 0.039 121.199 121.223 -0.104 0.000 1.990 93 L HA -0.253 4.086 4.340 -0.001 0.000 0.213 93 L C 2.658 179.482 176.870 -0.076 0.000 1.072 93 L CA 2.173 56.938 54.840 -0.125 0.000 0.755 93 L CB -0.637 41.315 42.059 -0.178 0.000 0.889 93 L HN 0.389 nan 8.230 nan 0.000 0.432 94 A N -1.002 121.781 122.820 -0.062 0.000 1.892 94 A HA -0.249 4.071 4.320 -0.001 0.000 0.218 94 A C 2.281 179.853 177.584 -0.021 0.000 1.188 94 A CA 2.203 54.216 52.037 -0.040 0.000 0.631 94 A CB -1.121 17.849 19.000 -0.050 0.000 0.822 94 A HN 0.365 nan 8.150 nan 0.000 0.447 95 V N -0.494 119.397 119.914 -0.038 0.000 2.548 95 V HA -0.062 4.058 4.120 -0.001 0.000 0.249 95 V C 2.798 178.912 176.094 0.033 0.000 1.055 95 V CA 1.956 64.242 62.300 -0.023 0.000 1.065 95 V CB -0.596 31.196 31.823 -0.051 0.000 0.681 95 V HN 0.612 nan 8.190 nan 0.000 0.462 96 A N -0.794 122.024 122.820 -0.004 0.000 1.933 96 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 96 A C 2.309 179.899 177.584 0.011 0.000 1.175 96 A CA 2.446 54.476 52.037 -0.011 0.000 0.628 96 A CB -0.926 18.028 19.000 -0.077 0.000 0.814 96 A HN 0.548 nan 8.150 nan 0.000 0.444 97 T N -0.789 113.775 114.554 0.015 0.000 2.643 97 T HA -0.137 4.213 4.350 -0.001 0.000 0.264 97 T C 1.630 176.351 174.700 0.036 0.000 1.045 97 T CA 1.505 63.620 62.100 0.025 0.000 1.155 97 T CB -0.487 68.396 68.868 0.026 0.000 0.863 97 T HN 0.483 nan 8.240 nan 0.000 0.420 98 F N 1.721 121.612 119.950 -0.100 0.000 2.115 98 F HA -0.113 4.414 4.527 -0.000 0.000 0.300 98 F C 1.772 177.469 175.800 -0.171 0.000 1.092 98 F CA 1.342 59.250 58.000 -0.153 0.000 1.245 98 F CB -0.373 38.493 39.000 -0.223 0.000 0.995 98 F HN 0.058 nan 8.300 nan 0.000 0.481 99 L N 0.339 121.560 121.223 -0.004 0.000 2.552 99 L HA -0.062 4.277 4.340 -0.001 0.000 0.227 99 L C 0.419 177.286 176.870 -0.005 0.000 1.146 99 L CA 0.277 55.096 54.840 -0.035 0.000 0.858 99 L CB -0.548 41.577 42.059 0.110 0.000 0.969 99 L HN 0.244 nan 8.230 nan 0.000 0.451 100 Q N -0.722 119.060 119.800 -0.030 0.000 2.478 100 Q HA -0.199 4.141 4.340 -0.001 0.000 0.286 100 Q C -0.218 175.803 176.000 0.034 0.000 1.299 100 Q CA 1.135 56.932 55.803 -0.009 0.000 0.826 100 Q CB -2.168 26.554 28.738 -0.026 0.000 1.199 100 Q HN 0.533 nan 8.270 nan 0.000 0.451 101 M N 0.852 120.475 119.600 0.038 0.000 2.208 101 M HA 0.145 4.625 4.480 -0.001 0.000 0.352 101 M C 1.272 177.585 176.300 0.021 0.000 1.137 101 M CA -0.382 54.947 55.300 0.048 0.000 1.091 101 M CB 1.097 33.724 32.600 0.045 0.000 1.309 101 M HN -0.052 nan 8.290 nan 0.000 0.408 102 Q N 1.596 121.421 119.800 0.042 0.000 2.135 102 Q HA -0.190 4.150 4.340 -0.001 0.000 0.204 102 Q C 1.268 177.294 176.000 0.042 0.000 0.981 102 Q CA 2.141 57.970 55.803 0.042 0.000 0.856 102 Q CB -0.126 28.640 28.738 0.047 0.000 0.902 102 Q HN 0.817 nan 8.270 nan 0.000 0.425 103 D N -0.062 120.377 120.400 0.065 0.000 2.117 103 D HA -0.161 4.478 4.640 -0.001 0.000 0.197 103 D C 1.848 178.128 176.300 -0.034 0.000 0.987 103 D CA 1.104 55.163 54.000 0.098 0.000 0.829 103 D CB -0.652 40.321 40.800 0.288 0.000 0.961 103 D HN 0.294 nan 8.370 nan 0.000 0.460 104 I N 0.003 120.442 120.570 -0.217 0.000 2.353 104 I HA -0.105 4.064 4.170 -0.001 0.000 0.248 104 I C 2.351 178.364 176.117 -0.173 0.000 1.119 104 I CA 0.525 61.605 61.300 -0.367 0.000 1.417 104 I CB -0.192 37.487 38.000 -0.536 0.000 1.078 104 I HN -0.028 nan 8.210 nan 0.000 0.421 105 I N 0.662 121.179 120.570 -0.088 0.000 2.208 105 I HA -0.288 3.882 4.170 -0.001 0.000 0.245 105 I C 2.555 178.703 176.117 0.052 0.000 1.097 105 I CA 1.612 62.891 61.300 -0.034 0.000 1.363 105 I CB -0.512 37.516 38.000 0.046 0.000 1.051 105 I HN 0.196 nan 8.210 nan 0.000 0.413 106 T N 0.568 115.171 114.554 0.081 0.000 2.746 106 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 106 T C 2.047 176.791 174.700 0.074 0.000 1.039 106 T CA 1.379 63.548 62.100 0.116 0.000 1.142 106 T CB -0.291 68.624 68.868 0.078 0.000 0.866 106 T HN 0.478 nan 8.240 nan 0.000 0.444 107 A N 0.695 123.525 122.820 0.016 0.000 1.883 107 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 107 A C 2.723 180.294 177.584 -0.022 0.000 1.186 107 A CA 1.678 53.715 52.037 0.001 0.000 0.624 107 A CB -1.382 17.600 19.000 -0.029 0.000 0.822 107 A HN 0.627 nan 8.150 nan 0.000 0.444 108 C N -1.420 117.830 119.300 -0.082 0.000 2.413 108 C HA -0.135 4.325 4.460 -0.001 0.000 0.276 108 C C 2.573 177.490 174.990 -0.122 0.000 1.236 108 C CA 1.296 60.233 59.018 -0.136 0.000 1.735 108 C CB -1.798 25.805 27.740 -0.228 0.000 2.031 108 C HN 0.765 nan 8.230 nan 0.000 0.474 109 H N 0.454 119.514 119.070 -0.017 0.000 2.387 109 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 109 H C 2.324 177.649 175.328 -0.005 0.000 1.099 109 H CA 1.754 57.796 56.048 -0.010 0.000 1.315 109 H CB -0.136 29.621 29.762 -0.008 0.000 1.380 109 H HN 0.523 nan 8.280 nan 0.000 0.513 110 A N 0.402 123.286 122.820 0.107 0.000 1.898 110 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 110 A C 2.239 179.846 177.584 0.039 0.000 1.181 110 A CA 1.177 53.252 52.037 0.063 0.000 0.620 110 A CB -0.630 18.400 19.000 0.051 0.000 0.819 110 A HN 0.349 nan 8.150 nan 0.000 0.442 111 L N -0.376 120.860 121.223 0.021 0.000 2.093 111 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 111 L C 2.262 179.138 176.870 0.010 0.000 1.085 111 L CA 1.802 56.648 54.840 0.010 0.000 0.755 111 L CB -0.225 41.831 42.059 -0.004 0.000 0.904 111 L HN 0.285 nan 8.230 nan 0.000 0.435 112 K N -1.225 119.181 120.400 0.010 0.000 2.283 112 K HA -0.072 4.247 4.320 -0.001 0.000 0.202 112 K C 2.041 178.660 176.600 0.031 0.000 1.048 112 K CA 1.182 57.478 56.287 0.016 0.000 0.948 112 K CB -0.056 32.454 32.500 0.015 0.000 0.742 112 K HN 0.261 nan 8.250 nan 0.000 0.458 113 S N 0.894 116.618 115.700 0.040 0.000 2.423 113 S HA -0.039 4.431 4.470 -0.001 0.000 0.231 113 S C 0.342 174.955 174.600 0.022 0.000 1.014 113 S CA 0.511 58.731 58.200 0.034 0.000 0.965 113 S CB -0.032 63.190 63.200 0.036 0.000 0.785 113 S HN 0.095 nan 8.310 nan 0.000 0.495 114 L N 2.210 123.444 121.223 0.019 0.000 2.623 114 L HA 0.389 4.729 4.340 -0.001 0.000 0.281 114 L C 0.305 177.182 176.870 0.011 0.000 1.150 114 L CA 0.243 55.091 54.840 0.014 0.000 0.965 114 L CB -1.090 40.976 42.059 0.012 0.000 1.303 114 L HN 0.190 nan 8.230 nan 0.000 0.467 115 A N 0.000 122.826 122.820 0.011 0.000 2.254 115 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 115 A CA 0.000 52.043 52.037 0.009 0.000 0.836 115 A CB 0.000 19.007 19.000 0.011 0.000 0.831 115 A HN 0.000 nan 8.150 nan 0.000 0.486