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 1acm_1_D DATA FIRST_RESID 8 DATA SEQUENCE GVEAIKRGTV IDHIPAQIGF KLLSLFKLTE TDQRITIGLN LPSGEMGRKD DATA SEQUENCE LIKIENTFLS EDQVDQLALY APQATVNRID NYEVVGKSRP SLPERIDNVL DATA SEQUENCE VCPNSNCISH AEPVSSSFAV RKRANDIALK CKYCEKEFSH NVVLAN 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.912 174.900 0.019 0.000 0.946 8 G CA 0.000 45.115 45.100 0.024 0.000 0.502 9 V N 2.197 122.118 119.914 0.011 0.000 2.377 9 V HA 0.437 4.557 4.120 -0.000 0.000 0.254 9 V C 0.223 176.326 176.094 0.015 0.000 1.060 9 V CA 0.840 63.146 62.300 0.010 0.000 1.068 9 V CB -0.810 31.014 31.823 0.002 0.000 1.113 9 V HN 0.809 nan 8.190 nan 0.000 0.484 10 E N 2.049 122.263 120.200 0.023 0.000 8.961 10 E HA 0.016 4.366 4.350 -0.000 0.000 0.470 10 E C -0.310 176.319 176.600 0.048 0.000 1.290 10 E CA 1.012 57.432 56.400 0.033 0.000 2.247 10 E CB -0.710 29.003 29.700 0.023 0.000 1.017 10 E HN 1.103 nan 8.360 nan 0.000 0.265 11 A N 0.617 123.481 122.820 0.074 0.000 2.532 11 A HA 0.945 5.265 4.320 -0.000 0.000 0.290 11 A C -0.918 176.727 177.584 0.102 0.000 1.143 11 A CA -0.410 51.700 52.037 0.122 0.000 0.728 11 A CB 1.283 20.408 19.000 0.208 0.000 1.317 11 A HN 0.483 nan 8.150 nan 0.000 0.414 12 I N -0.399 120.186 120.570 0.025 0.000 2.913 12 I HA 0.347 4.517 4.170 -0.000 0.000 0.302 12 I C 0.683 176.425 176.117 -0.624 0.000 1.246 12 I CA -0.812 60.397 61.300 -0.152 0.000 1.010 12 I CB 2.246 40.157 38.000 -0.148 0.000 1.259 12 I HN 0.745 nan 8.210 nan 0.000 0.434 13 K N 1.919 121.880 120.400 -0.731 0.000 1.984 13 K HA -0.004 4.316 4.320 -0.000 0.000 0.209 13 K C 0.306 176.630 176.600 -0.461 0.000 1.046 13 K CA 1.426 57.128 56.287 -0.975 0.000 0.934 13 K CB 0.099 32.359 32.500 -0.399 0.000 0.717 13 K HN 0.618 nan 8.250 nan 0.000 0.438 14 R N -0.797 119.569 120.500 -0.223 0.000 2.673 14 R HA 0.608 4.948 4.340 -0.000 0.000 0.281 14 R C -0.483 175.710 176.300 -0.179 0.000 0.991 14 R CA -0.734 55.337 56.100 -0.049 0.000 0.896 14 R CB 2.161 32.550 30.300 0.148 0.000 1.201 14 R HN 0.193 nan 8.270 nan 0.000 0.457 15 G N 0.712 109.319 108.800 -0.322 0.000 2.317 15 G HA2 0.324 4.284 3.960 -0.000 0.000 0.293 15 G HA3 0.324 4.284 3.960 -0.000 0.000 0.293 15 G C -1.450 173.140 174.900 -0.516 0.000 1.287 15 G CA -0.694 44.006 45.100 -0.666 0.000 0.850 15 G HN 0.627 nan 8.290 nan 0.000 0.515 16 T N -1.044 113.278 114.554 -0.387 0.000 2.945 16 T HA 0.706 5.056 4.350 -0.000 0.000 0.286 16 T C -0.714 173.954 174.700 -0.052 0.000 1.025 16 T CA -0.714 61.316 62.100 -0.118 0.000 1.039 16 T CB 2.147 70.988 68.868 -0.046 0.000 1.068 16 T HN 0.918 nan 8.240 nan 0.000 0.497 17 V N 2.439 122.360 119.914 0.011 0.000 2.447 17 V HA 0.376 4.496 4.120 -0.000 0.000 0.292 17 V C -0.883 175.246 176.094 0.057 0.000 1.021 17 V CA -0.824 61.491 62.300 0.025 0.000 0.850 17 V CB 1.128 32.970 31.823 0.032 0.000 1.005 17 V HN 0.774 nan 8.190 nan 0.000 0.426 18 I N 4.379 124.986 120.570 0.062 0.000 2.297 18 I HA 0.486 4.656 4.170 -0.000 0.000 0.291 18 I C 0.005 176.175 176.117 0.088 0.000 1.033 18 I CA 0.356 61.709 61.300 0.089 0.000 1.253 18 I CB 0.878 38.938 38.000 0.099 0.000 1.396 18 I HN 0.539 nan 8.210 nan 0.000 0.476 19 D N 3.774 124.255 120.400 0.135 0.000 2.467 19 D HA 0.398 5.038 4.640 -0.000 0.000 0.245 19 D C 0.035 176.481 176.300 0.243 0.000 1.038 19 D CA -0.228 53.856 54.000 0.140 0.000 1.038 19 D CB 0.844 41.741 40.800 0.162 0.000 1.278 19 D HN 0.546 nan 8.370 nan 0.000 0.564 20 H N -0.231 118.856 119.070 0.029 0.000 2.826 20 H HA -0.156 4.400 4.556 -0.000 0.000 0.306 20 H C -0.344 175.004 175.328 0.033 0.000 1.235 20 H CA 0.268 56.333 56.048 0.029 0.000 1.150 20 H CB -1.631 28.148 29.762 0.029 0.000 1.409 20 H HN 0.332 nan 8.280 nan 0.000 0.420 21 I N 2.109 122.732 120.570 0.088 0.000 2.395 21 I HA 0.151 4.321 4.170 -0.000 0.000 0.289 21 I C -1.801 174.348 176.117 0.052 0.000 1.023 21 I CA -1.648 59.694 61.300 0.071 0.000 1.350 21 I CB 1.096 39.122 38.000 0.044 0.000 1.409 21 I HN -0.136 nan 8.210 nan 0.000 0.507 22 P HA 0.068 nan 4.420 nan 0.000 0.271 22 P C -0.606 176.713 177.300 0.032 0.000 1.218 22 P CA -0.289 62.839 63.100 0.046 0.000 0.780 22 P CB 0.629 32.362 31.700 0.055 0.000 0.901 23 A N 3.352 126.186 122.820 0.023 0.000 2.540 23 A HA 0.049 4.369 4.320 -0.000 0.000 0.239 23 A C 0.756 178.351 177.584 0.017 0.000 1.061 23 A CA 0.355 52.402 52.037 0.016 0.000 0.758 23 A CB -0.499 18.506 19.000 0.009 0.000 0.991 23 A HN 0.674 nan 8.150 nan 0.000 0.502 24 Q N -0.287 119.523 119.800 0.016 0.000 2.385 24 Q HA -0.196 4.144 4.340 -0.000 0.000 0.215 24 Q C 0.643 176.660 176.000 0.028 0.000 0.671 24 Q CA 1.869 57.683 55.803 0.019 0.000 1.335 24 Q CB -2.120 26.623 28.738 0.008 0.000 1.425 24 Q HN 0.891 nan 8.270 nan 0.000 0.781 25 I N -1.776 118.807 120.570 0.022 0.000 3.790 25 I HA 0.061 4.231 4.170 -0.000 0.000 0.305 25 I C 2.205 178.308 176.117 -0.025 0.000 1.253 25 I CA 0.755 62.055 61.300 -0.001 0.000 1.355 25 I CB -0.134 37.876 38.000 0.016 0.000 1.137 25 I HN 0.207 nan 8.210 nan 0.000 0.435 26 G N 1.744 110.546 108.800 0.005 0.000 2.529 26 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.219 26 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.219 26 G C 1.558 176.452 174.900 -0.011 0.000 1.177 26 G CA 0.880 45.977 45.100 -0.006 0.000 0.773 26 G HN 0.285 nan 8.290 nan 0.000 0.573 27 F N 1.506 121.399 119.950 -0.095 0.000 2.216 27 F HA 0.049 4.576 4.527 -0.000 0.000 0.300 27 F C 2.608 178.325 175.800 -0.138 0.000 1.085 27 F CA 1.425 59.365 58.000 -0.101 0.000 1.326 27 F CB -0.021 38.934 39.000 -0.076 0.000 1.027 27 F HN -0.000 nan 8.300 nan 0.000 0.497 28 K N -0.154 120.171 120.400 -0.125 0.000 2.063 28 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 28 K C 1.871 178.219 176.600 -0.420 0.000 1.048 28 K CA 1.070 57.204 56.287 -0.254 0.000 0.928 28 K CB -0.705 31.661 32.500 -0.225 0.000 0.713 28 K HN 0.133 nan 8.250 nan 0.000 0.442 29 L N 0.438 121.384 121.223 -0.461 0.000 2.131 29 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 29 L C 1.802 178.297 176.870 -0.625 0.000 1.092 29 L CA 1.397 55.796 54.840 -0.734 0.000 0.759 29 L CB -1.005 40.629 42.059 -0.708 0.000 0.903 29 L HN 0.163 nan 8.230 nan 0.000 0.435 30 L N -0.856 120.082 121.223 -0.476 0.000 2.131 30 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 30 L C 2.544 179.216 176.870 -0.328 0.000 1.092 30 L CA 1.591 56.205 54.840 -0.377 0.000 0.759 30 L CB -1.695 40.113 42.059 -0.420 0.000 0.903 30 L HN 0.379 nan 8.230 nan 0.000 0.435 31 S N -0.628 114.833 115.700 -0.398 0.000 2.336 31 S HA -0.034 4.436 4.470 -0.000 0.000 0.216 31 S C 1.954 176.448 174.600 -0.177 0.000 1.032 31 S CA 0.279 58.319 58.200 -0.267 0.000 0.973 31 S CB -0.560 62.475 63.200 -0.276 0.000 0.888 31 S HN 0.211 nan 8.310 nan 0.000 0.455 32 L N 0.157 121.237 121.223 -0.237 0.000 2.261 32 L HA 0.042 4.382 4.340 -0.000 0.000 0.216 32 L C 1.070 178.054 176.870 0.191 0.000 1.114 32 L CA 1.544 56.316 54.840 -0.113 0.000 0.777 32 L CB -0.878 41.007 42.059 -0.289 0.000 0.910 32 L HN 0.319 nan 8.230 nan 0.000 0.440 33 F N -0.863 119.042 119.950 -0.076 0.000 2.688 33 F HA 0.218 4.745 4.527 -0.000 0.000 0.310 33 F C 0.996 176.768 175.800 -0.046 0.000 1.098 33 F CA -1.031 56.945 58.000 -0.039 0.000 1.228 33 F CB -0.104 38.879 39.000 -0.027 0.000 1.042 33 F HN -0.120 nan 8.300 nan 0.000 0.557 34 K N 0.980 121.427 120.400 0.078 0.000 3.012 34 K HA -0.198 4.122 4.320 -0.000 0.000 0.259 34 K C -0.053 176.555 176.600 0.014 0.000 0.989 34 K CA 0.342 56.639 56.287 0.016 0.000 0.728 34 K CB -2.262 30.254 32.500 0.026 0.000 1.260 34 K HN 0.376 nan 8.250 nan 0.000 0.480 35 L N 0.869 122.096 121.223 0.006 0.000 2.416 35 L HA 0.051 4.391 4.340 -0.000 0.000 0.243 35 L C 0.979 177.828 176.870 -0.035 0.000 1.373 35 L CA 0.197 55.038 54.840 0.001 0.000 1.227 35 L CB -0.418 41.643 42.059 0.004 0.000 1.428 35 L HN 0.206 nan 8.230 nan 0.000 0.425 36 T N -3.408 111.130 114.554 -0.027 0.000 3.200 36 T HA 0.019 4.369 4.350 -0.000 0.000 0.259 36 T C 0.452 175.143 174.700 -0.015 0.000 0.855 36 T CA -0.444 61.638 62.100 -0.029 0.000 0.865 36 T CB 0.420 69.260 68.868 -0.046 0.000 1.270 36 T HN 0.104 nan 8.240 nan 0.000 0.563 37 E N 2.503 122.698 120.200 -0.009 0.000 1.865 37 E HA 0.586 4.936 4.350 -0.000 0.000 0.269 37 E C -0.360 176.239 176.600 -0.002 0.000 1.177 37 E CA 0.242 56.640 56.400 -0.003 0.000 0.932 37 E CB 0.531 30.233 29.700 0.002 0.000 1.066 37 E HN 0.225 nan 8.360 nan 0.000 0.405 38 T N 1.018 115.569 114.554 -0.005 0.000 2.827 38 T HA 0.175 4.525 4.350 -0.000 0.000 0.328 38 T C -0.538 174.158 174.700 -0.007 0.000 1.598 38 T CA -0.583 61.512 62.100 -0.008 0.000 1.043 38 T CB 1.322 70.182 68.868 -0.013 0.000 1.447 38 T HN 0.283 nan 8.240 nan 0.000 0.491 39 D N 0.064 120.459 120.400 -0.008 0.000 2.514 39 D HA 0.177 4.816 4.640 -0.000 0.000 0.249 39 D C 0.659 176.954 176.300 -0.009 0.000 1.036 39 D CA 0.191 54.187 54.000 -0.006 0.000 0.911 39 D CB 0.426 41.224 40.800 -0.003 0.000 1.145 39 D HN 0.506 nan 8.370 nan 0.000 0.495 40 Q N 0.874 120.665 119.800 -0.015 0.000 2.237 40 Q HA 0.173 4.513 4.340 -0.000 0.000 0.219 40 Q C 0.005 175.992 176.000 -0.022 0.000 0.999 40 Q CA -0.523 55.269 55.803 -0.019 0.000 0.959 40 Q CB 0.548 29.269 28.738 -0.028 0.000 1.173 40 Q HN 0.060 nan 8.270 nan 0.000 0.527 41 R N 0.545 121.031 120.500 -0.022 0.000 2.590 41 R HA 0.363 4.703 4.340 -0.000 0.000 0.274 41 R C -0.559 175.725 176.300 -0.027 0.000 1.061 41 R CA -0.036 56.053 56.100 -0.019 0.000 1.081 41 R CB 0.243 30.535 30.300 -0.013 0.000 0.984 41 R HN 0.697 nan 8.270 nan 0.000 0.448 42 I N 2.276 122.835 120.570 -0.019 0.000 2.509 42 I HA 0.226 4.396 4.170 -0.000 0.000 0.293 42 I C -0.473 175.638 176.117 -0.010 0.000 1.020 42 I CA -0.743 60.544 61.300 -0.021 0.000 1.088 42 I CB 2.570 40.558 38.000 -0.020 0.000 1.267 42 I HN 0.571 nan 8.210 nan 0.000 0.430 43 T N 6.577 121.126 114.554 -0.009 0.000 2.815 43 T HA 0.607 4.957 4.350 -0.000 0.000 0.289 43 T C -0.475 174.227 174.700 0.002 0.000 1.000 43 T CA -0.284 61.816 62.100 -0.000 0.000 0.958 43 T CB 0.802 69.670 68.868 0.001 0.000 0.944 43 T HN 0.163 nan 8.240 nan 0.000 0.442 44 I N 2.535 123.111 120.570 0.010 0.000 2.404 44 I HA 0.622 4.792 4.170 -0.000 0.000 0.293 44 I C 0.675 176.801 176.117 0.016 0.000 0.992 44 I CA -0.376 60.934 61.300 0.017 0.000 1.149 44 I CB 1.909 39.932 38.000 0.039 0.000 1.315 44 I HN 0.688 nan 8.210 nan 0.000 0.446 45 G N 6.718 115.524 108.800 0.010 0.000 2.557 45 G HA2 0.738 4.698 3.960 -0.000 0.000 0.310 45 G HA3 0.738 4.698 3.960 -0.000 0.000 0.310 45 G C -1.024 173.878 174.900 0.004 0.000 1.328 45 G CA -0.446 44.656 45.100 0.004 0.000 0.945 45 G HN 0.423 nan 8.290 nan 0.000 0.494 46 L N 1.829 123.054 121.223 0.002 0.000 2.346 46 L HA 0.437 4.776 4.340 -0.000 0.000 0.274 46 L C 0.635 177.499 176.870 -0.009 0.000 1.007 46 L CA -0.950 53.891 54.840 0.002 0.000 0.818 46 L CB 1.703 43.763 42.059 0.002 0.000 1.284 46 L HN 0.725 nan 8.230 nan 0.000 0.424 47 N N 1.921 120.616 118.700 -0.010 0.000 2.735 47 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 47 N C -0.533 174.967 175.510 -0.016 0.000 1.083 47 N CA 0.131 53.172 53.050 -0.013 0.000 0.703 47 N CB -0.905 37.572 38.487 -0.017 0.000 1.005 47 N HN 0.441 nan 8.380 nan 0.000 0.550 48 L N 1.336 122.547 121.223 -0.019 0.000 2.456 48 L HA 0.237 4.577 4.340 -0.000 0.000 0.272 48 L C -1.436 175.418 176.870 -0.027 0.000 1.189 48 L CA -1.202 53.623 54.840 -0.024 0.000 0.846 48 L CB -0.041 41.998 42.059 -0.033 0.000 1.111 48 L HN -0.100 nan 8.230 nan 0.000 0.475 49 P HA 0.047 nan 4.420 nan 0.000 0.271 49 P C -0.978 176.301 177.300 -0.035 0.000 1.216 49 P CA -0.294 62.792 63.100 -0.023 0.000 0.776 49 P CB 1.012 32.702 31.700 -0.016 0.000 0.881 50 S N 0.605 116.286 115.700 -0.031 0.000 2.721 50 S HA 0.412 4.882 4.470 -0.000 0.000 0.264 50 S C 1.392 175.986 174.600 -0.010 0.000 1.161 50 S CA -0.375 57.802 58.200 -0.039 0.000 1.113 50 S CB 0.901 64.063 63.200 -0.062 0.000 1.079 50 S HN 0.536 nan 8.310 nan 0.000 0.479 51 G N 3.148 111.946 108.800 -0.002 0.000 2.597 51 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.222 51 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.222 51 G C 1.444 176.351 174.900 0.013 0.000 1.135 51 G CA 1.558 46.661 45.100 0.006 0.000 0.759 51 G HN 0.812 nan 8.290 nan 0.000 0.595 52 E N -0.378 119.835 120.200 0.022 0.000 2.112 52 E HA -0.001 4.349 4.350 -0.000 0.000 0.190 52 E C 1.858 178.476 176.600 0.029 0.000 0.979 52 E CA 0.712 57.129 56.400 0.029 0.000 0.814 52 E CB -0.330 29.396 29.700 0.043 0.000 0.762 52 E HN 0.379 nan 8.360 nan 0.000 0.460 53 M N 0.341 119.959 119.600 0.029 0.000 2.484 53 M HA 0.329 4.809 4.480 -0.000 0.000 0.307 53 M C 1.125 177.434 176.300 0.015 0.000 1.149 53 M CA 0.243 55.560 55.300 0.028 0.000 0.972 53 M CB 0.101 32.728 32.600 0.044 0.000 1.400 53 M HN 0.291 nan 8.290 nan 0.000 0.508 54 G N 2.081 110.885 108.800 0.008 0.000 4.862 54 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.344 54 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.344 54 G C 0.576 175.473 174.900 -0.005 0.000 1.365 54 G CA 0.332 45.433 45.100 0.001 0.000 1.066 54 G HN 0.466 nan 8.290 nan 0.000 0.808 55 R N 1.322 121.821 120.500 -0.002 0.000 2.308 55 R HA 0.606 4.946 4.340 -0.000 0.000 0.305 55 R C 0.178 176.474 176.300 -0.007 0.000 1.053 55 R CA -0.120 55.977 56.100 -0.005 0.000 0.957 55 R CB 1.326 31.626 30.300 -0.000 0.000 1.022 55 R HN 0.495 nan 8.270 nan 0.000 0.461 56 K N 2.597 122.986 120.400 -0.017 0.000 2.525 56 K HA 0.207 4.527 4.320 -0.000 0.000 0.254 56 K C -1.668 174.919 176.600 -0.021 0.000 0.934 56 K CA -0.647 55.624 56.287 -0.025 0.000 0.802 56 K CB 1.952 34.411 32.500 -0.069 0.000 1.295 56 K HN 0.483 nan 8.250 nan 0.000 0.433 57 D N 2.912 123.307 120.400 -0.008 0.000 2.272 57 D HA 0.529 5.169 4.640 -0.000 0.000 0.247 57 D C -0.568 175.728 176.300 -0.006 0.000 0.990 57 D CA -0.401 53.598 54.000 -0.002 0.000 0.931 57 D CB 2.054 42.861 40.800 0.012 0.000 1.195 57 D HN 0.542 nan 8.370 nan 0.000 0.477 58 L N -0.249 120.972 121.223 -0.003 0.000 2.482 58 L HA 0.590 4.930 4.340 -0.000 0.000 0.263 58 L C -1.856 175.017 176.870 0.005 0.000 0.957 58 L CA -0.595 54.246 54.840 0.001 0.000 0.836 58 L CB 1.739 43.789 42.059 -0.015 0.000 1.324 58 L HN 0.318 nan 8.230 nan 0.000 0.406 59 I N 3.188 123.763 120.570 0.009 0.000 2.530 59 I HA 0.522 4.692 4.170 -0.000 0.000 0.297 59 I C -0.573 175.546 176.117 0.003 0.000 1.011 59 I CA -0.698 60.603 61.300 0.002 0.000 1.107 59 I CB 2.022 40.018 38.000 -0.007 0.000 1.285 59 I HN 0.563 nan 8.210 nan 0.000 0.436 60 K N 6.696 127.091 120.400 -0.008 0.000 2.426 60 K HA 0.677 4.997 4.320 -0.000 0.000 0.254 60 K C -1.304 175.273 176.600 -0.039 0.000 0.936 60 K CA -0.573 55.702 56.287 -0.020 0.000 0.801 60 K CB 2.562 35.052 32.500 -0.017 0.000 1.139 60 K HN 0.479 nan 8.250 nan 0.000 0.424 61 I N 1.634 122.163 120.570 -0.068 0.000 2.418 61 I HA 0.237 4.407 4.170 -0.000 0.000 0.287 61 I C 0.041 176.070 176.117 -0.148 0.000 1.008 61 I CA -0.869 60.377 61.300 -0.090 0.000 1.104 61 I CB 1.746 39.695 38.000 -0.085 0.000 1.264 61 I HN 0.599 nan 8.210 nan 0.000 0.438 62 E N 5.481 125.607 120.200 -0.123 0.000 2.366 62 E HA 0.170 4.519 4.350 -0.000 0.000 0.266 62 E C 0.217 176.709 176.600 -0.180 0.000 1.051 62 E CA -0.072 56.242 56.400 -0.143 0.000 0.884 62 E CB 0.448 30.096 29.700 -0.087 0.000 1.006 62 E HN 0.732 nan 8.360 nan 0.000 0.417 63 N N 0.983 119.551 118.700 -0.220 0.000 2.732 63 N HA -0.203 4.537 4.740 -0.000 0.000 0.250 63 N C -1.150 174.193 175.510 -0.279 0.000 1.097 63 N CA 1.214 54.150 53.050 -0.190 0.000 0.812 63 N CB -0.799 37.644 38.487 -0.073 0.000 1.148 63 N HN 0.451 nan 8.380 nan 0.000 0.572 64 T N -0.335 113.932 114.554 -0.478 0.000 2.907 64 T HA 0.702 5.052 4.350 -0.000 0.000 0.292 64 T C -0.882 173.384 174.700 -0.724 0.000 1.043 64 T CA -0.441 61.432 62.100 -0.377 0.000 1.003 64 T CB 1.533 70.302 68.868 -0.165 0.000 1.084 64 T HN 0.060 nan 8.240 nan 0.000 0.483 65 F N 0.969 120.917 119.950 -0.003 0.000 2.556 65 F HA 0.512 5.039 4.527 -0.000 0.000 0.314 65 F C -0.197 175.598 175.800 -0.009 0.000 1.106 65 F CA -1.184 56.813 58.000 -0.004 0.000 0.911 65 F CB 1.292 40.285 39.000 -0.011 0.000 1.190 65 F HN 0.233 nan 8.300 nan 0.000 0.448 66 L N 3.110 124.402 121.223 0.115 0.000 2.410 66 L HA 0.296 4.636 4.340 -0.000 0.000 0.273 66 L C 0.437 177.317 176.870 0.016 0.000 1.152 66 L CA -0.347 54.512 54.840 0.033 0.000 0.855 66 L CB 0.801 42.863 42.059 0.006 0.000 1.129 66 L HN 0.736 nan 8.230 nan 0.000 0.463 67 S N 1.348 117.030 115.700 -0.030 0.000 2.614 67 S HA 0.105 4.575 4.470 -0.000 0.000 0.265 67 S C 0.937 175.503 174.600 -0.057 0.000 1.303 67 S CA -0.844 57.338 58.200 -0.030 0.000 1.000 67 S CB 1.067 64.247 63.200 -0.033 0.000 0.935 67 S HN 0.650 nan 8.310 nan 0.000 0.551 68 E N 1.519 121.697 120.200 -0.037 0.000 2.200 68 E HA -0.317 4.033 4.350 -0.000 0.000 0.211 68 E C 1.735 178.303 176.600 -0.053 0.000 1.048 68 E CA 2.084 58.462 56.400 -0.036 0.000 0.851 68 E CB -0.310 29.375 29.700 -0.026 0.000 0.747 68 E HN 0.846 nan 8.360 nan 0.000 0.462 69 D N 0.582 120.940 120.400 -0.069 0.000 2.075 69 D HA -0.221 4.419 4.640 -0.000 0.000 0.196 69 D C 1.871 178.085 176.300 -0.143 0.000 0.985 69 D CA 1.298 55.247 54.000 -0.084 0.000 0.834 69 D CB -0.683 40.070 40.800 -0.079 0.000 0.987 69 D HN 0.188 nan 8.370 nan 0.000 0.452 70 Q N 0.459 120.104 119.800 -0.259 0.000 2.197 70 Q HA -0.123 4.217 4.340 -0.000 0.000 0.207 70 Q C 2.556 178.386 176.000 -0.283 0.000 0.984 70 Q CA 2.126 57.627 55.803 -0.503 0.000 0.869 70 Q CB -0.338 27.913 28.738 -0.811 0.000 0.906 70 Q HN 0.499 nan 8.270 nan 0.000 0.426 71 V N -1.467 118.364 119.914 -0.138 0.000 2.295 71 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 71 V C 0.991 177.074 176.094 -0.019 0.000 1.049 71 V CA 2.244 64.517 62.300 -0.044 0.000 1.024 71 V CB -0.572 31.238 31.823 -0.021 0.000 0.648 71 V HN 0.171 nan 8.190 nan 0.000 0.447 72 D N -0.718 119.662 120.400 -0.034 0.000 2.354 72 D HA -0.008 4.632 4.640 -0.000 0.000 0.209 72 D C 2.136 178.414 176.300 -0.036 0.000 1.015 72 D CA 0.655 54.639 54.000 -0.026 0.000 0.867 72 D CB 0.024 40.808 40.800 -0.027 0.000 0.933 72 D HN 0.621 nan 8.370 nan 0.000 0.520 73 Q N 0.321 120.099 119.800 -0.036 0.000 2.167 73 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 73 Q C 1.922 177.954 176.000 0.054 0.000 0.970 73 Q CA 0.734 56.527 55.803 -0.017 0.000 0.855 73 Q CB 0.008 28.750 28.738 0.006 0.000 0.911 73 Q HN 0.307 nan 8.270 nan 0.000 0.438 74 L N 0.395 121.710 121.223 0.152 0.000 2.141 74 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 74 L C 2.266 179.206 176.870 0.116 0.000 1.094 74 L CA 1.547 56.557 54.840 0.284 0.000 0.763 74 L CB -0.440 41.785 42.059 0.276 0.000 0.908 74 L HN 0.285 nan 8.230 nan 0.000 0.437 75 A N -0.503 122.333 122.820 0.026 0.000 1.917 75 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 75 A C 2.206 179.748 177.584 -0.070 0.000 1.182 75 A CA 2.203 54.230 52.037 -0.017 0.000 0.633 75 A CB -0.893 18.085 19.000 -0.037 0.000 0.819 75 A HN 0.461 nan 8.150 nan 0.000 0.448 76 L N -2.437 118.686 121.223 -0.167 0.000 2.240 76 L HA 0.010 4.350 4.340 -0.000 0.000 0.211 76 L C 1.959 178.637 176.870 -0.320 0.000 1.106 76 L CA 1.511 56.176 54.840 -0.292 0.000 0.793 76 L CB -0.304 41.496 42.059 -0.431 0.000 0.927 76 L HN 0.444 nan 8.230 nan 0.000 0.446 77 Y N -0.810 119.539 120.300 0.082 0.000 2.503 77 Y HA 0.495 5.045 4.550 -0.000 0.000 0.277 77 Y C 1.111 177.049 175.900 0.062 0.000 1.102 77 Y CA -0.168 57.978 58.100 0.077 0.000 1.261 77 Y CB -0.042 38.470 38.460 0.086 0.000 1.096 77 Y HN 0.117 nan 8.280 nan 0.000 0.546 78 A N 0.603 123.529 122.820 0.177 0.000 3.158 78 A HA 0.360 4.680 4.320 -0.000 0.000 0.302 78 A C -2.110 175.528 177.584 0.089 0.000 1.162 78 A CA -0.863 51.253 52.037 0.131 0.000 0.824 78 A CB 0.256 19.338 19.000 0.136 0.000 1.322 78 A HN -0.043 nan 8.150 nan 0.000 0.510 79 P HA -0.180 nan 4.420 nan 0.000 0.228 79 P C 0.603 177.918 177.300 0.025 0.000 1.151 79 P CA 1.244 64.360 63.100 0.026 0.000 0.770 79 P CB 0.351 32.054 31.700 0.005 0.000 0.786 80 Q N -1.260 118.565 119.800 0.041 0.000 2.159 80 Q HA 0.350 4.689 4.340 -0.000 0.000 0.217 80 Q C 0.443 176.468 176.000 0.040 0.000 0.818 80 Q CA -0.397 55.423 55.803 0.028 0.000 1.008 80 Q CB -0.158 28.602 28.738 0.037 0.000 1.148 80 Q HN -0.007 nan 8.270 nan 0.000 0.491 81 A N 1.308 124.170 122.820 0.070 0.000 2.406 81 A HA 0.521 4.841 4.320 -0.000 0.000 0.243 81 A C -0.203 177.412 177.584 0.053 0.000 1.082 81 A CA 0.215 52.313 52.037 0.101 0.000 0.786 81 A CB 0.303 19.372 19.000 0.115 0.000 1.029 81 A HN 0.266 nan 8.150 nan 0.000 0.495 82 T N 1.242 115.839 114.554 0.071 0.000 2.840 82 T HA 0.491 4.841 4.350 -0.000 0.000 0.287 82 T C -0.639 174.106 174.700 0.076 0.000 0.991 82 T CA -0.419 61.694 62.100 0.021 0.000 0.964 82 T CB 1.166 69.981 68.868 -0.089 0.000 0.954 82 T HN 0.454 nan 8.240 nan 0.000 0.438 83 V N 4.607 124.557 119.914 0.061 0.000 2.350 83 V HA 0.367 4.487 4.120 -0.000 0.000 0.276 83 V C -0.065 176.072 176.094 0.071 0.000 1.028 83 V CA -0.970 61.375 62.300 0.076 0.000 0.860 83 V CB 0.551 32.419 31.823 0.076 0.000 0.990 83 V HN 0.793 nan 8.190 nan 0.000 0.453 84 N N 4.935 123.682 118.700 0.079 0.000 2.469 84 N HA 0.367 5.107 4.740 -0.000 0.000 0.253 84 N C -0.319 175.252 175.510 0.102 0.000 0.970 84 N CA -0.510 52.587 53.050 0.079 0.000 0.940 84 N CB 1.952 40.484 38.487 0.075 0.000 1.128 84 N HN 0.528 nan 8.380 nan 0.000 0.503 85 R N 2.339 122.915 120.500 0.128 0.000 2.234 85 R HA 0.436 4.776 4.340 -0.000 0.000 0.324 85 R C -0.251 176.167 176.300 0.197 0.000 1.054 85 R CA -0.076 56.157 56.100 0.223 0.000 0.912 85 R CB 0.702 31.110 30.300 0.180 0.000 1.030 85 R HN 0.507 nan 8.270 nan 0.000 0.455 86 I N 2.274 122.992 120.570 0.247 0.000 2.509 86 I HA 0.301 4.471 4.170 -0.000 0.000 0.293 86 I C -0.580 175.650 176.117 0.188 0.000 1.020 86 I CA -0.600 60.788 61.300 0.147 0.000 1.088 86 I CB 2.118 40.151 38.000 0.056 0.000 1.267 86 I HN 0.500 nan 8.210 nan 0.000 0.430 87 D N 4.230 124.689 120.400 0.098 0.000 2.753 87 D HA 0.185 4.825 4.640 -0.000 0.000 0.224 87 D C -0.255 176.057 176.300 0.019 0.000 1.213 87 D CA -0.385 53.653 54.000 0.064 0.000 0.833 87 D CB 1.833 42.667 40.800 0.056 0.000 1.607 87 D HN 0.561 nan 8.370 nan 0.000 0.463 88 N N 2.548 121.235 118.700 -0.022 0.000 2.710 88 N HA -0.317 4.423 4.740 -0.000 0.000 0.249 88 N C -0.449 175.180 175.510 0.199 0.000 1.059 88 N CA 1.571 54.661 53.050 0.066 0.000 0.720 88 N CB -1.595 36.951 38.487 0.100 0.000 0.983 88 N HN 0.580 nan 8.380 nan 0.000 0.544 89 Y N -3.741 116.586 120.300 0.044 0.000 4.899 89 Y HA -0.345 4.205 4.550 -0.000 0.000 0.241 89 Y C 0.400 176.323 175.900 0.038 0.000 0.976 89 Y CA 1.466 59.588 58.100 0.037 0.000 1.952 89 Y CB -1.853 36.623 38.460 0.027 0.000 1.496 89 Y HN 0.463 nan 8.280 nan 0.000 0.545 90 E N 0.215 120.498 120.200 0.137 0.000 2.249 90 E HA 0.429 4.779 4.350 -0.000 0.000 0.280 90 E C -0.176 176.471 176.600 0.078 0.000 1.016 90 E CA -0.689 55.770 56.400 0.099 0.000 0.830 90 E CB 1.703 31.450 29.700 0.079 0.000 1.081 90 E HN -0.049 nan 8.360 nan 0.000 0.395 91 V N 4.701 124.657 119.914 0.071 0.000 2.324 91 V HA -0.076 4.044 4.120 -0.000 0.000 0.244 91 V C 1.258 177.384 176.094 0.053 0.000 1.144 91 V CA 0.324 62.662 62.300 0.064 0.000 1.158 91 V CB 0.063 31.921 31.823 0.058 0.000 1.254 91 V HN 0.648 nan 8.190 nan 0.000 0.492 92 V N 3.880 123.827 119.914 0.054 0.000 2.407 92 V HA 0.047 4.167 4.120 -0.000 0.000 0.248 92 V C 1.309 177.417 176.094 0.023 0.000 1.055 92 V CA 1.933 64.252 62.300 0.031 0.000 1.049 92 V CB -0.250 31.586 31.823 0.022 0.000 0.662 92 V HN 0.871 nan 8.190 nan 0.000 0.455 93 G N -0.947 107.875 108.800 0.036 0.000 2.718 93 G HA2 0.581 4.541 3.960 -0.000 0.000 0.295 93 G HA3 0.581 4.541 3.960 -0.000 0.000 0.295 93 G C -1.481 173.443 174.900 0.039 0.000 1.421 93 G CA -0.538 44.579 45.100 0.027 0.000 0.902 93 G HN 0.081 nan 8.290 nan 0.000 0.501 94 K N 0.139 120.555 120.400 0.028 0.000 2.371 94 K HA 0.776 5.096 4.320 -0.000 0.000 0.251 94 K C -0.815 175.796 176.600 0.019 0.000 0.934 94 K CA -0.547 55.756 56.287 0.028 0.000 0.798 94 K CB 1.855 34.366 32.500 0.019 0.000 1.204 94 K HN 0.525 nan 8.250 nan 0.000 0.427 95 S N 1.670 117.382 115.700 0.020 0.000 2.588 95 S HA 0.570 5.040 4.470 -0.000 0.000 0.275 95 S C -1.605 173.000 174.600 0.007 0.000 1.130 95 S CA -0.877 57.331 58.200 0.014 0.000 0.855 95 S CB 1.835 65.049 63.200 0.024 0.000 1.116 95 S HN 0.610 nan 8.310 nan 0.000 0.472 96 R N 1.266 121.767 120.500 0.001 0.000 2.538 96 R HA 0.638 4.978 4.340 -0.000 0.000 0.292 96 R C -3.088 173.213 176.300 0.001 0.000 1.008 96 R CA -1.534 54.564 56.100 -0.004 0.000 0.896 96 R CB 1.004 31.293 30.300 -0.020 0.000 1.187 96 R HN 0.384 nan 8.270 nan 0.000 0.440 97 P HA 0.331 nan 4.420 nan 0.000 0.274 97 P C -0.864 176.431 177.300 -0.008 0.000 1.231 97 P CA -0.451 62.651 63.100 0.004 0.000 0.790 97 P CB 1.353 33.063 31.700 0.016 0.000 0.951 98 S N 0.495 116.187 115.700 -0.014 0.000 2.638 98 S HA 0.460 4.930 4.470 -0.000 0.000 0.298 98 S C -0.280 174.303 174.600 -0.027 0.000 1.111 98 S CA -0.700 57.488 58.200 -0.020 0.000 1.027 98 S CB 0.379 63.569 63.200 -0.017 0.000 1.064 98 S HN 0.279 nan 8.310 nan 0.000 0.525 99 L N 4.515 125.718 121.223 -0.035 0.000 2.361 99 L HA 0.286 4.626 4.340 -0.000 0.000 0.278 99 L C -1.614 175.238 176.870 -0.030 0.000 1.113 99 L CA -1.440 53.374 54.840 -0.043 0.000 0.849 99 L CB 0.509 42.536 42.059 -0.053 0.000 1.155 99 L HN 0.466 nan 8.230 nan 0.000 0.452 100 P HA 0.064 nan 4.420 nan 0.000 0.275 100 P C -0.107 177.187 177.300 -0.009 0.000 1.270 100 P CA -0.318 62.772 63.100 -0.016 0.000 0.791 100 P CB 0.923 32.615 31.700 -0.013 0.000 1.089 101 E N -0.843 119.354 120.200 -0.004 0.000 2.208 101 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 101 E C 0.784 177.393 176.600 0.014 0.000 0.988 101 E CA 1.036 57.437 56.400 0.001 0.000 0.828 101 E CB -0.101 29.597 29.700 -0.003 0.000 0.763 101 E HN 0.447 nan 8.360 nan 0.000 0.478 102 R N -0.703 119.809 120.500 0.019 0.000 2.710 102 R HA 0.576 4.916 4.340 -0.000 0.000 0.270 102 R C -1.361 174.971 176.300 0.054 0.000 1.021 102 R CA -0.712 55.413 56.100 0.042 0.000 0.889 102 R CB 0.792 31.106 30.300 0.024 0.000 1.243 102 R HN -0.125 nan 8.270 nan 0.000 0.464 103 I N 1.919 122.551 120.570 0.104 0.000 2.468 103 I HA 0.321 4.491 4.170 -0.000 0.000 0.285 103 I C -0.996 175.217 176.117 0.160 0.000 1.039 103 I CA -0.877 60.489 61.300 0.110 0.000 1.074 103 I CB 2.030 40.093 38.000 0.105 0.000 1.228 103 I HN 0.515 nan 8.210 nan 0.000 0.436 104 D N 4.270 124.735 120.400 0.108 0.000 2.268 104 D HA 0.372 5.012 4.640 -0.000 0.000 0.249 104 D C 0.541 176.913 176.300 0.121 0.000 1.008 104 D CA -0.366 53.699 54.000 0.108 0.000 0.939 104 D CB 1.562 42.398 40.800 0.060 0.000 1.170 104 D HN 0.624 nan 8.370 nan 0.000 0.468 105 N N -1.307 117.470 118.700 0.129 0.000 2.805 105 N HA -0.271 4.469 4.740 -0.000 0.000 0.216 105 N C 1.087 176.674 175.510 0.130 0.000 0.930 105 N CA 1.822 54.941 53.050 0.116 0.000 1.376 105 N CB -0.698 37.838 38.487 0.081 0.000 0.939 105 N HN 0.313 nan 8.380 nan 0.000 0.583 106 V N -2.300 117.703 119.914 0.148 0.000 3.431 106 V HA 0.396 4.516 4.120 -0.000 0.000 0.253 106 V C 0.843 177.026 176.094 0.149 0.000 1.184 106 V CA 0.401 62.788 62.300 0.146 0.000 1.104 106 V CB 0.013 31.936 31.823 0.166 0.000 0.799 106 V HN 0.170 nan 8.190 nan 0.000 0.462 107 L N 0.872 122.196 121.223 0.169 0.000 2.375 107 L HA 0.621 4.961 4.340 -0.000 0.000 0.268 107 L C -0.554 176.406 176.870 0.151 0.000 1.058 107 L CA -0.776 54.107 54.840 0.072 0.000 0.803 107 L CB 1.935 43.898 42.059 -0.159 0.000 1.212 107 L HN -0.043 nan 8.230 nan 0.000 0.451 108 V N 0.742 120.685 119.914 0.049 0.000 2.448 108 V HA 0.165 4.285 4.120 -0.000 0.000 0.295 108 V C -0.121 176.063 176.094 0.151 0.000 1.025 108 V CA -0.783 61.611 62.300 0.156 0.000 0.859 108 V CB 1.737 33.615 31.823 0.092 0.000 0.988 108 V HN 0.882 nan 8.190 nan 0.000 0.431 109 C N 8.161 127.682 119.300 0.370 0.000 2.633 109 C HA 0.218 4.678 4.460 -0.000 0.000 0.415 109 C C -0.478 174.569 174.990 0.095 0.000 1.393 109 C CA -0.832 58.359 59.018 0.288 0.000 1.700 109 C CB 0.275 28.150 27.740 0.225 0.000 2.541 109 C HN 0.829 nan 8.230 nan 0.000 0.603 110 P HA -0.075 nan 4.420 nan 0.000 0.225 110 P C 0.016 177.306 177.300 -0.017 0.000 1.148 110 P CA 0.993 63.919 63.100 -0.290 0.000 0.779 110 P CB -0.190 31.101 31.700 -0.682 0.000 0.780 111 N N -0.279 118.495 118.700 0.123 0.000 2.415 111 N HA 0.033 4.772 4.740 -0.000 0.000 0.250 111 N C 0.788 176.489 175.510 0.318 0.000 1.127 111 N CA 0.304 53.511 53.050 0.261 0.000 0.945 111 N CB -0.069 38.618 38.487 0.334 0.000 1.196 111 N HN -0.203 nan 8.380 nan 0.000 0.499 112 S N 3.353 119.190 115.700 0.228 0.000 2.393 112 S HA -0.262 4.208 4.470 -0.000 0.000 0.234 112 S C 1.260 176.008 174.600 0.247 0.000 1.064 112 S CA 1.745 60.060 58.200 0.191 0.000 1.088 112 S CB -0.351 62.904 63.200 0.091 0.000 0.939 112 S HN 0.776 nan 8.310 nan 0.000 0.448 113 N N 0.187 118.988 118.700 0.168 0.000 2.313 113 N HA 0.082 4.822 4.740 -0.000 0.000 0.207 113 N C -0.289 175.268 175.510 0.079 0.000 1.141 113 N CA -0.145 52.974 53.050 0.115 0.000 0.830 113 N CB -0.134 38.404 38.487 0.084 0.000 1.008 113 N HN 0.372 nan 8.380 nan 0.000 0.481 114 C N 0.172 119.497 119.300 0.042 0.000 2.585 114 C HA 0.239 4.699 4.460 -0.000 0.000 0.406 114 C C 2.137 177.037 174.990 -0.149 0.000 1.312 114 C CA -0.801 58.167 59.018 -0.084 0.000 1.924 114 C CB -1.059 26.556 27.740 -0.208 0.000 2.578 114 C HN 0.509 nan 8.230 nan 0.000 0.580 115 I N 4.832 125.332 120.570 -0.117 0.000 2.700 115 I HA -0.107 4.063 4.170 -0.000 0.000 0.261 115 I C 2.522 178.486 176.117 -0.255 0.000 1.219 115 I CA 2.150 63.364 61.300 -0.142 0.000 1.463 115 I CB -0.122 37.803 38.000 -0.126 0.000 1.092 115 I HN 0.919 nan 8.210 nan 0.000 0.452 116 S N -0.425 115.045 115.700 -0.384 0.000 2.400 116 S HA -0.287 4.183 4.470 -0.000 0.000 0.232 116 S C 1.974 176.459 174.600 -0.192 0.000 1.025 116 S CA 1.714 59.665 58.200 -0.415 0.000 0.993 116 S CB -1.021 61.973 63.200 -0.343 0.000 0.808 116 S HN 0.705 nan 8.310 nan 0.000 0.478 117 H N 0.393 119.425 119.070 -0.063 0.000 2.495 117 H HA 0.341 4.897 4.556 -0.000 0.000 0.287 117 H C 2.251 177.554 175.328 -0.042 0.000 1.033 117 H CA 0.776 56.804 56.048 -0.034 0.000 1.307 117 H CB -0.011 29.744 29.762 -0.011 0.000 1.401 117 H HN 0.627 nan 8.280 nan 0.000 0.555 118 A N 0.076 122.921 122.820 0.042 0.000 2.108 118 A HA 0.080 4.400 4.320 -0.000 0.000 0.206 118 A C 0.917 178.488 177.584 -0.022 0.000 1.212 118 A CA -0.037 52.008 52.037 0.013 0.000 0.843 118 A CB 0.671 19.677 19.000 0.010 0.000 0.902 118 A HN 0.067 nan 8.150 nan 0.000 0.477 119 E N 0.432 120.593 120.200 -0.064 0.000 2.254 119 E HA 0.319 4.669 4.350 -0.000 0.000 0.261 119 E C -2.414 174.145 176.600 -0.068 0.000 1.051 119 E CA -1.991 54.365 56.400 -0.073 0.000 0.902 119 E CB 0.322 29.954 29.700 -0.112 0.000 1.168 119 E HN 0.100 nan 8.360 nan 0.000 0.423 120 P HA 0.109 nan 4.420 nan 0.000 0.225 120 P C -0.593 176.684 177.300 -0.039 0.000 1.813 120 P CA -0.073 63.008 63.100 -0.032 0.000 1.013 120 P CB -0.255 31.436 31.700 -0.016 0.000 1.961 121 V N -1.924 117.948 119.914 -0.069 0.000 2.876 121 V HA 0.562 4.681 4.120 -0.000 0.000 0.312 121 V C 0.097 176.187 176.094 -0.006 0.000 1.085 121 V CA -1.018 61.254 62.300 -0.048 0.000 0.945 121 V CB 1.818 33.565 31.823 -0.126 0.000 1.017 121 V HN 0.059 nan 8.190 nan 0.000 0.428 122 S N 2.868 118.604 115.700 0.060 0.000 2.505 122 S HA 0.382 4.852 4.470 -0.000 0.000 0.276 122 S C 0.664 175.351 174.600 0.146 0.000 1.274 122 S CA 0.005 58.257 58.200 0.087 0.000 1.053 122 S CB 0.608 63.856 63.200 0.081 0.000 0.919 122 S HN 1.373 nan 8.310 nan 0.000 0.490 123 S N 3.506 119.290 115.700 0.141 0.000 2.569 123 S HA 0.396 4.866 4.470 -0.000 0.000 0.274 123 S C -0.082 174.583 174.600 0.108 0.000 1.353 123 S CA -0.557 57.741 58.200 0.163 0.000 1.023 123 S CB 0.343 63.699 63.200 0.260 0.000 0.876 123 S HN 0.547 nan 8.310 nan 0.000 0.540 124 S N 1.143 116.789 115.700 -0.091 0.000 2.563 124 S HA 0.620 5.090 4.470 -0.000 0.000 0.279 124 S C -1.564 172.812 174.600 -0.374 0.000 1.155 124 S CA -0.655 57.489 58.200 -0.093 0.000 0.928 124 S CB 0.548 63.691 63.200 -0.094 0.000 1.107 124 S HN 0.604 nan 8.310 nan 0.000 0.462 125 F N 1.311 121.282 119.950 0.035 0.000 2.576 125 F HA 0.801 5.327 4.527 -0.000 0.000 0.313 125 F C 0.363 176.175 175.800 0.020 0.000 1.078 125 F CA -0.783 57.243 58.000 0.043 0.000 0.921 125 F CB 1.587 40.630 39.000 0.071 0.000 1.232 125 F HN 0.685 nan 8.300 nan 0.000 0.459 126 A N 1.278 124.183 122.820 0.142 0.000 2.303 126 A HA 0.736 5.055 4.320 -0.000 0.000 0.317 126 A C -1.082 176.574 177.584 0.120 0.000 1.149 126 A CA -0.585 51.504 52.037 0.087 0.000 0.822 126 A CB 0.854 19.877 19.000 0.038 0.000 1.131 126 A HN 0.545 nan 8.150 nan 0.000 0.493 127 V N 3.487 123.443 119.914 0.070 0.000 2.275 127 V HA 0.368 4.488 4.120 -0.000 0.000 0.272 127 V C 0.158 176.266 176.094 0.022 0.000 1.028 127 V CA -0.433 61.895 62.300 0.046 0.000 0.810 127 V CB 0.170 32.004 31.823 0.018 0.000 1.043 127 V HN 0.979 nan 8.190 nan 0.000 0.453 128 R N 3.736 124.252 120.500 0.026 0.000 2.460 128 R HA 0.651 4.991 4.340 -0.000 0.000 0.303 128 R C -0.293 176.007 176.300 -0.001 0.000 0.968 128 R CA -0.823 55.283 56.100 0.010 0.000 0.889 128 R CB 1.206 31.514 30.300 0.013 0.000 1.123 128 R HN 0.331 nan 8.270 nan 0.000 0.455 129 K N 3.645 124.037 120.400 -0.013 0.000 2.265 129 K HA 0.125 4.445 4.320 -0.000 0.000 0.242 129 K C -0.472 176.119 176.600 -0.014 0.000 1.137 129 K CA -0.362 55.908 56.287 -0.028 0.000 1.082 129 K CB 0.679 33.158 32.500 -0.035 0.000 1.731 129 K HN 0.648 nan 8.250 nan 0.000 0.392 130 R N 2.360 122.858 120.500 -0.003 0.000 3.247 130 R HA 0.093 4.433 4.340 -0.000 0.000 0.212 130 R C 0.343 176.649 176.300 0.011 0.000 1.604 130 R CA 0.972 57.077 56.100 0.008 0.000 1.279 130 R CB -0.983 29.330 30.300 0.021 0.000 1.277 130 R HN 0.660 nan 8.270 nan 0.000 0.669 131 A N 3.718 126.540 122.820 0.004 0.000 1.387 131 A HA -0.427 3.893 4.320 -0.000 0.000 0.351 131 A C 1.171 178.761 177.584 0.011 0.000 1.649 131 A CA 1.989 54.029 52.037 0.007 0.000 1.088 131 A CB -1.434 17.572 19.000 0.010 0.000 1.472 131 A HN 0.685 nan 8.150 nan 0.000 0.721 132 N N 1.071 119.784 118.700 0.021 0.000 2.368 132 N HA 0.185 4.925 4.740 -0.000 0.000 0.176 132 N C 0.375 175.911 175.510 0.043 0.000 1.021 132 N CA 1.516 54.585 53.050 0.031 0.000 0.888 132 N CB 0.080 38.590 38.487 0.038 0.000 0.995 132 N HN 0.986 nan 8.380 nan 0.000 0.437 133 D N -1.109 119.320 120.400 0.048 0.000 2.665 133 D HA 0.078 4.718 4.640 -0.000 0.000 0.287 133 D C -0.905 175.400 176.300 0.008 0.000 1.266 133 D CA -0.602 53.431 54.000 0.055 0.000 0.830 133 D CB 1.177 42.123 40.800 0.244 0.000 1.356 133 D HN -0.305 nan 8.370 nan 0.000 0.437 134 I N 0.593 121.084 120.570 -0.131 0.000 2.496 134 I HA 0.479 4.649 4.170 -0.000 0.000 0.285 134 I C 0.802 176.966 176.117 0.079 0.000 1.080 134 I CA -0.681 60.557 61.300 -0.103 0.000 1.404 134 I CB -0.209 37.634 38.000 -0.262 0.000 1.403 134 I HN 0.547 nan 8.210 nan 0.000 0.539 135 A N 7.797 130.661 122.820 0.073 0.000 2.324 135 A HA 0.824 5.144 4.320 -0.000 0.000 0.330 135 A C -0.500 177.162 177.584 0.130 0.000 1.165 135 A CA -0.610 51.494 52.037 0.112 0.000 0.813 135 A CB 0.986 20.030 19.000 0.073 0.000 1.197 135 A HN 0.711 nan 8.150 nan 0.000 0.484 136 L N 2.041 123.386 121.223 0.203 0.000 2.349 136 L HA 0.485 4.824 4.340 -0.000 0.000 0.278 136 L C 0.037 177.147 176.870 0.401 0.000 0.996 136 L CA -0.493 54.521 54.840 0.289 0.000 0.825 136 L CB 1.902 44.107 42.059 0.243 0.000 1.243 136 L HN 0.765 nan 8.230 nan 0.000 0.412 137 K N 2.461 123.042 120.400 0.302 0.000 2.185 137 K HA 0.332 4.652 4.320 -0.000 0.000 0.269 137 K C -0.631 176.066 176.600 0.162 0.000 0.987 137 K CA -0.527 55.879 56.287 0.199 0.000 0.865 137 K CB 1.603 34.137 32.500 0.056 0.000 1.090 137 K HN 0.687 nan 8.250 nan 0.000 0.450 138 C N 5.033 124.401 119.300 0.113 0.000 2.585 138 C HA 0.138 4.598 4.460 -0.000 0.000 0.406 138 C C 1.774 176.602 174.990 -0.270 0.000 1.312 138 C CA -0.222 58.604 59.018 -0.320 0.000 1.924 138 C CB -0.098 27.630 27.740 -0.019 0.000 2.578 138 C HN 1.111 nan 8.230 nan 0.000 0.580 139 K N 2.947 123.092 120.400 -0.425 0.000 2.209 139 K HA -0.133 4.186 4.320 -0.000 0.000 0.204 139 K C 0.639 176.933 176.600 -0.509 0.000 1.048 139 K CA 2.011 58.034 56.287 -0.439 0.000 0.940 139 K CB -0.073 32.091 32.500 -0.561 0.000 0.729 139 K HN 0.908 nan 8.250 nan 0.000 0.451 140 Y N -0.355 119.855 120.300 -0.149 0.000 2.284 140 Y HA -0.049 4.501 4.550 -0.000 0.000 0.293 140 Y C 2.544 178.405 175.900 -0.065 0.000 1.140 140 Y CA 0.740 58.781 58.100 -0.098 0.000 1.153 140 Y CB -0.303 38.093 38.460 -0.107 0.000 1.114 140 Y HN 0.307 nan 8.280 nan 0.000 0.521 141 C N -0.207 119.155 119.300 0.104 0.000 2.626 141 C HA 0.254 4.714 4.460 -0.000 0.000 0.266 141 C C 1.015 176.028 174.990 0.038 0.000 1.317 141 C CA -0.131 58.934 59.018 0.078 0.000 1.716 141 C CB -1.154 26.652 27.740 0.109 0.000 1.819 141 C HN 0.668 nan 8.230 nan 0.000 0.578 142 E N -0.004 120.199 120.200 0.005 0.000 3.562 142 E HA -0.239 4.111 4.350 -0.000 0.000 0.298 142 E C -0.123 176.454 176.600 -0.039 0.000 0.830 142 E CA 1.055 57.440 56.400 -0.024 0.000 1.013 142 E CB -0.944 28.738 29.700 -0.031 0.000 1.510 142 E HN 0.790 nan 8.360 nan 0.000 0.463 143 K N 1.067 121.443 120.400 -0.039 0.000 2.258 143 K HA 0.282 4.602 4.320 -0.000 0.000 0.264 143 K C 0.209 176.610 176.600 -0.332 0.000 1.007 143 K CA 0.142 56.289 56.287 -0.233 0.000 0.941 143 K CB 0.790 33.096 32.500 -0.325 0.000 0.966 143 K HN 0.074 nan 8.250 nan 0.000 0.480 144 E N 1.970 121.876 120.200 -0.491 0.000 2.199 144 E HA 0.366 4.716 4.350 -0.000 0.000 0.269 144 E C -1.426 174.871 176.600 -0.505 0.000 0.899 144 E CA -0.584 55.645 56.400 -0.284 0.000 0.772 144 E CB 0.806 30.430 29.700 -0.126 0.000 1.155 144 E HN 0.273 nan 8.360 nan 0.000 0.408 145 F N 0.787 120.799 119.950 0.102 0.000 2.620 145 F HA 0.332 4.859 4.527 -0.000 0.000 0.320 145 F C 0.417 176.254 175.800 0.061 0.000 1.069 145 F CA -1.005 57.038 58.000 0.073 0.000 0.953 145 F CB 1.830 40.870 39.000 0.067 0.000 1.322 145 F HN 0.257 nan 8.300 nan 0.000 0.479 146 S N 0.805 116.649 115.700 0.239 0.000 2.548 146 S HA 0.054 4.524 4.470 -0.000 0.000 0.277 146 S C 1.352 176.029 174.600 0.128 0.000 1.315 146 S CA -0.479 57.816 58.200 0.159 0.000 1.050 146 S CB 0.178 63.427 63.200 0.082 0.000 0.918 146 S HN 0.811 nan 8.310 nan 0.000 0.497 147 H N 4.894 123.992 119.070 0.046 0.000 2.489 147 H HA -0.079 4.477 4.556 -0.000 0.000 0.295 147 H C 1.133 176.458 175.328 -0.004 0.000 1.082 147 H CA 1.682 57.728 56.048 -0.003 0.000 1.295 147 H CB -0.503 29.247 29.762 -0.021 0.000 1.380 147 H HN 0.601 nan 8.280 nan 0.000 0.548 148 N N 1.169 119.482 118.700 -0.644 0.000 2.084 148 N HA -0.107 4.633 4.740 -0.000 0.000 0.190 148 N C 2.276 177.674 175.510 -0.187 0.000 1.030 148 N CA 1.461 54.235 53.050 -0.460 0.000 0.849 148 N CB -0.491 37.807 38.487 -0.315 0.000 1.012 148 N HN 0.252 nan 8.380 nan 0.000 0.423 149 V N 1.139 120.989 119.914 -0.105 0.000 2.270 149 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 149 V C 2.523 178.549 176.094 -0.113 0.000 1.043 149 V CA 1.170 63.434 62.300 -0.059 0.000 1.014 149 V CB -0.560 31.285 31.823 0.036 0.000 0.645 149 V HN 0.051 nan 8.190 nan 0.000 0.447 150 V N 0.700 120.531 119.914 -0.138 0.000 2.407 150 V HA -0.118 4.002 4.120 -0.000 0.000 0.248 150 V C 1.310 177.306 176.094 -0.164 0.000 1.055 150 V CA 1.783 63.937 62.300 -0.244 0.000 1.049 150 V CB -0.631 30.992 31.823 -0.333 0.000 0.662 150 V HN 0.680 nan 8.190 nan 0.000 0.455 151 L N -1.139 120.037 121.223 -0.078 0.000 2.825 151 L HA 0.846 5.186 4.340 -0.000 0.000 0.236 151 L C 0.053 176.930 176.870 0.012 0.000 1.301 151 L CA -0.334 54.517 54.840 0.018 0.000 0.977 151 L CB 0.256 42.412 42.059 0.163 0.000 1.300 151 L HN -0.042 nan 8.230 nan 0.000 0.486 152 A N 1.752 124.552 122.820 -0.033 0.000 2.287 152 A HA 0.736 5.056 4.320 -0.000 0.000 0.273 152 A C -0.016 177.556 177.584 -0.020 0.000 1.091 152 A CA -0.306 51.711 52.037 -0.033 0.000 0.817 152 A CB 0.484 19.456 19.000 -0.046 0.000 1.069 152 A HN 0.837 nan 8.150 nan 0.000 0.492 153 N N 0.000 118.688 118.700 -0.019 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 153 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667