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 8atc_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 0.000 174.894 174.900 -0.010 0.000 0.946 8 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 9 V N -2.260 117.648 119.914 -0.009 0.000 3.218 9 V HA 0.464 4.584 4.120 -0.000 0.000 0.212 9 V C -1.486 174.604 176.094 -0.008 0.000 1.596 9 V CA 1.380 63.673 62.300 -0.011 0.000 1.113 9 V CB 0.783 32.596 31.823 -0.017 0.000 1.081 9 V HN 0.839 nan 8.190 nan 0.000 0.483 10 E N 0.591 120.787 120.200 -0.007 0.000 3.969 10 E HA 0.409 4.759 4.350 -0.000 0.000 0.392 10 E C -0.876 175.720 176.600 -0.007 0.000 1.040 10 E CA 0.599 56.996 56.400 -0.005 0.000 0.784 10 E CB 0.725 30.419 29.700 -0.010 0.000 1.278 10 E HN 0.676 nan 8.360 nan 0.000 0.515 11 A N 4.247 127.071 122.820 0.007 0.000 2.290 11 A HA 0.781 5.101 4.320 -0.000 0.000 0.310 11 A C 0.541 178.121 177.584 -0.006 0.000 1.202 11 A CA -0.689 51.355 52.037 0.012 0.000 0.837 11 A CB 0.202 19.233 19.000 0.051 0.000 1.139 11 A HN 0.490 nan 8.150 nan 0.000 0.509 12 I N 0.035 120.571 120.570 -0.057 0.000 2.566 12 I HA 0.442 4.612 4.170 -0.000 0.000 0.303 12 I C 0.810 176.767 176.117 -0.267 0.000 0.983 12 I CA -0.797 60.421 61.300 -0.136 0.000 1.235 12 I CB 1.630 39.544 38.000 -0.143 0.000 1.386 12 I HN 0.813 nan 8.210 nan 0.000 0.494 13 K N 3.509 123.640 120.400 -0.449 0.000 2.284 13 K HA 0.193 4.513 4.320 -0.000 0.000 0.198 13 K C 0.577 176.882 176.600 -0.491 0.000 1.048 13 K CA 0.287 56.032 56.287 -0.903 0.000 0.987 13 K CB 0.555 32.448 32.500 -1.012 0.000 0.800 13 K HN 0.843 nan 8.250 nan 0.000 0.486 14 R N -1.501 118.806 120.500 -0.322 0.000 2.716 14 R HA 0.363 4.703 4.340 -0.000 0.000 0.271 14 R C -0.964 175.113 176.300 -0.371 0.000 1.028 14 R CA 0.130 56.074 56.100 -0.260 0.000 0.883 14 R CB 1.406 31.602 30.300 -0.174 0.000 1.250 14 R HN 0.240 nan 8.270 nan 0.000 0.465 15 G N 0.570 108.975 108.800 -0.658 0.000 2.358 15 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.198 15 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.198 15 G C -1.372 173.201 174.900 -0.545 0.000 1.220 15 G CA -0.213 44.446 45.100 -0.734 0.000 1.187 15 G HN 0.720 nan 8.290 nan 0.000 0.544 16 T N -0.397 113.976 114.554 -0.302 0.000 2.916 16 T HA 0.648 4.998 4.350 -0.000 0.000 0.305 16 T C -0.888 173.753 174.700 -0.097 0.000 1.119 16 T CA -0.230 61.779 62.100 -0.151 0.000 1.008 16 T CB 2.266 71.071 68.868 -0.105 0.000 1.129 16 T HN 1.238 nan 8.240 nan 0.000 0.480 17 V N 3.049 122.929 119.914 -0.057 0.000 2.531 17 V HA 0.533 4.653 4.120 -0.000 0.000 0.301 17 V C -0.589 175.491 176.094 -0.023 0.000 1.034 17 V CA -0.818 61.457 62.300 -0.042 0.000 0.865 17 V CB 1.635 33.434 31.823 -0.039 0.000 0.995 17 V HN 0.802 nan 8.190 nan 0.000 0.424 18 I N 3.690 124.248 120.570 -0.021 0.000 2.388 18 I HA 0.380 4.550 4.170 -0.000 0.000 0.281 18 I C -0.478 175.634 176.117 -0.009 0.000 1.046 18 I CA -0.161 61.137 61.300 -0.003 0.000 1.187 18 I CB 1.058 39.059 38.000 0.001 0.000 1.351 18 I HN 0.530 nan 8.210 nan 0.000 0.472 19 D N 5.748 126.143 120.400 -0.009 0.000 2.175 19 D HA 0.216 4.856 4.640 -0.000 0.000 0.248 19 D C 0.389 176.689 176.300 -0.000 0.000 1.047 19 D CA 0.230 54.173 54.000 -0.095 0.000 0.883 19 D CB 0.736 41.446 40.800 -0.150 0.000 1.180 19 D HN 0.517 nan 8.370 nan 0.000 0.438 20 H N 1.802 120.883 119.070 0.018 0.000 2.984 20 H HA -0.134 4.422 4.556 -0.000 0.000 0.297 20 H C -0.241 175.104 175.328 0.029 0.000 1.295 20 H CA 0.160 56.221 56.048 0.021 0.000 1.158 20 H CB -1.809 27.963 29.762 0.018 0.000 1.361 20 H HN 0.436 nan 8.280 nan 0.000 0.416 21 I N 2.846 123.483 120.570 0.111 0.000 2.329 21 I HA 0.097 4.266 4.170 -0.000 0.000 0.295 21 I C -1.655 174.522 176.117 0.099 0.000 1.109 21 I CA -1.329 60.032 61.300 0.102 0.000 1.297 21 I CB 0.391 38.440 38.000 0.081 0.000 1.433 21 I HN -0.173 nan 8.210 nan 0.000 0.509 22 P HA -0.194 nan 4.420 nan 0.000 0.265 22 P C -0.047 177.303 177.300 0.083 0.000 1.151 22 P CA 0.191 63.344 63.100 0.088 0.000 0.755 22 P CB 0.353 32.104 31.700 0.084 0.000 0.756 23 A N 4.164 127.025 122.820 0.069 0.000 2.567 23 A HA -0.057 4.263 4.320 -0.000 0.000 0.240 23 A C 0.899 178.524 177.584 0.068 0.000 1.053 23 A CA 0.422 52.494 52.037 0.060 0.000 0.755 23 A CB -0.760 18.267 19.000 0.045 0.000 0.978 23 A HN 0.709 nan 8.150 nan 0.000 0.507 24 Q N 0.168 120.011 119.800 0.071 0.000 2.506 24 Q HA -0.199 4.141 4.340 -0.000 0.000 0.268 24 Q C 0.259 176.332 176.000 0.121 0.000 1.002 24 Q CA 1.291 57.145 55.803 0.085 0.000 1.052 24 Q CB -1.819 26.955 28.738 0.060 0.000 1.383 24 Q HN 0.823 nan 8.270 nan 0.000 0.537 25 I N -1.963 118.681 120.570 0.122 0.000 4.181 25 I HA 0.106 4.276 4.170 -0.000 0.000 0.331 25 I C 2.035 178.216 176.117 0.107 0.000 1.312 25 I CA 0.639 62.019 61.300 0.133 0.000 1.146 25 I CB 0.449 38.542 38.000 0.155 0.000 1.074 25 I HN 0.281 nan 8.210 nan 0.000 0.402 26 G N 0.821 109.691 108.800 0.117 0.000 2.422 26 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 26 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 26 G C 1.539 176.517 174.900 0.131 0.000 1.140 26 G CA 0.438 45.600 45.100 0.104 0.000 0.775 26 G HN 0.338 nan 8.290 nan 0.000 0.545 27 F N 1.155 121.100 119.950 -0.009 0.000 2.074 27 F HA 0.083 4.610 4.527 -0.000 0.000 0.293 27 F C 2.823 178.590 175.800 -0.054 0.000 1.116 27 F CA 1.467 59.452 58.000 -0.024 0.000 1.212 27 F CB 0.024 39.014 39.000 -0.016 0.000 0.998 27 F HN -0.020 nan 8.300 nan 0.000 0.471 28 K N 0.539 120.902 120.400 -0.063 0.000 2.032 28 K HA -0.261 4.059 4.320 -0.000 0.000 0.218 28 K C 1.910 178.280 176.600 -0.384 0.000 1.054 28 K CA 2.329 58.485 56.287 -0.219 0.000 0.941 28 K CB -0.765 31.670 32.500 -0.108 0.000 0.720 28 K HN 0.366 nan 8.250 nan 0.000 0.449 29 L N 0.507 121.558 121.223 -0.286 0.000 2.191 29 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 29 L C 2.335 179.126 176.870 -0.132 0.000 1.103 29 L CA 0.427 55.145 54.840 -0.203 0.000 0.769 29 L CB -0.389 41.690 42.059 0.034 0.000 0.908 29 L HN 0.161 nan 8.230 nan 0.000 0.438 30 L N -1.045 120.076 121.223 -0.170 0.000 2.376 30 L HA -0.084 4.256 4.340 -0.000 0.000 0.219 30 L C 2.480 179.211 176.870 -0.231 0.000 1.133 30 L CA 1.221 55.969 54.840 -0.152 0.000 0.816 30 L CB -0.273 41.704 42.059 -0.137 0.000 0.933 30 L HN 0.074 nan 8.230 nan 0.000 0.449 31 S N -1.444 114.045 115.700 -0.352 0.000 2.339 31 S HA 0.044 4.514 4.470 -0.000 0.000 0.213 31 S C 1.820 176.224 174.600 -0.327 0.000 1.033 31 S CA 0.545 58.523 58.200 -0.369 0.000 0.950 31 S CB -0.138 62.786 63.200 -0.460 0.000 0.893 31 S HN 0.312 nan 8.310 nan 0.000 0.492 32 L N 0.270 121.208 121.223 -0.476 0.000 1.970 32 L HA -0.061 4.279 4.340 -0.000 0.000 0.212 32 L C 1.421 177.959 176.870 -0.554 0.000 1.071 32 L CA 1.540 55.997 54.840 -0.638 0.000 0.751 32 L CB -0.481 40.885 42.059 -1.156 0.000 0.889 32 L HN 0.359 nan 8.230 nan 0.000 0.432 33 F N -0.123 119.744 119.950 -0.139 0.000 2.693 33 F HA 0.086 4.613 4.527 -0.000 0.000 0.303 33 F C 0.984 176.740 175.800 -0.074 0.000 1.143 33 F CA -0.264 57.685 58.000 -0.085 0.000 1.389 33 F CB -0.627 38.327 39.000 -0.077 0.000 1.060 33 F HN -0.021 nan 8.300 nan 0.000 0.535 34 K N 0.180 120.567 120.400 -0.021 0.000 2.872 34 K HA -0.267 4.053 4.320 -0.000 0.000 0.243 34 K C 0.957 177.553 176.600 -0.006 0.000 0.919 34 K CA 0.527 56.792 56.287 -0.035 0.000 0.682 34 K CB -2.078 30.409 32.500 -0.021 0.000 1.258 34 K HN 0.533 nan 8.250 nan 0.000 0.485 35 L N -0.378 120.856 121.223 0.018 0.000 2.357 35 L HA -0.174 4.166 4.340 -0.000 0.000 0.220 35 L C 1.187 178.052 176.870 -0.008 0.000 1.123 35 L CA 1.468 56.318 54.840 0.016 0.000 0.782 35 L CB -0.698 41.379 42.059 0.030 0.000 0.910 35 L HN 0.171 nan 8.230 nan 0.000 0.442 36 T N 0.089 114.629 114.554 -0.023 0.000 3.213 36 T HA 0.199 4.549 4.350 -0.000 0.000 0.240 36 T C 0.375 175.063 174.700 -0.020 0.000 1.033 36 T CA -0.014 62.073 62.100 -0.023 0.000 1.087 36 T CB -0.166 68.684 68.868 -0.030 0.000 1.119 36 T HN 0.241 nan 8.240 nan 0.000 0.571 37 E N 1.594 121.786 120.200 -0.014 0.000 3.935 37 E HA 0.224 4.574 4.350 -0.000 0.000 0.226 37 E C -0.451 176.146 176.600 -0.006 0.000 1.220 37 E CA -0.201 56.193 56.400 -0.011 0.000 1.226 37 E CB 1.071 30.765 29.700 -0.011 0.000 1.237 37 E HN 0.293 nan 8.360 nan 0.000 0.417 38 T N -0.979 113.571 114.554 -0.007 0.000 2.843 38 T HA 0.142 4.492 4.350 -0.000 0.000 0.302 38 T C -0.819 173.876 174.700 -0.008 0.000 1.232 38 T CA -0.512 61.584 62.100 -0.007 0.000 1.009 38 T CB 1.885 70.747 68.868 -0.010 0.000 1.254 38 T HN -0.020 nan 8.240 nan 0.000 0.504 39 D N 1.606 122.001 120.400 -0.008 0.000 2.460 39 D HA 0.236 4.876 4.640 -0.000 0.000 0.229 39 D C -0.223 176.069 176.300 -0.012 0.000 1.170 39 D CA 0.178 54.174 54.000 -0.008 0.000 0.827 39 D CB 0.373 41.170 40.800 -0.005 0.000 0.973 39 D HN 0.470 nan 8.370 nan 0.000 0.496 40 Q N 0.335 120.125 119.800 -0.017 0.000 2.375 40 Q HA 0.310 4.650 4.340 -0.000 0.000 0.271 40 Q C -0.236 175.747 176.000 -0.030 0.000 1.074 40 Q CA -0.893 54.894 55.803 -0.027 0.000 0.808 40 Q CB 2.674 31.391 28.738 -0.035 0.000 1.327 40 Q HN -0.017 nan 8.270 nan 0.000 0.441 41 R N 2.331 122.811 120.500 -0.035 0.000 2.513 41 R HA 0.052 4.392 4.340 -0.000 0.000 0.333 41 R C -0.707 175.569 176.300 -0.040 0.000 0.925 41 R CA 0.655 56.734 56.100 -0.034 0.000 1.072 41 R CB -0.128 30.150 30.300 -0.037 0.000 0.914 41 R HN 0.468 nan 8.270 nan 0.000 0.408 42 I N 2.726 123.280 120.570 -0.028 0.000 2.530 42 I HA 0.237 4.407 4.170 -0.000 0.000 0.297 42 I C -0.088 176.018 176.117 -0.017 0.000 1.011 42 I CA -0.591 60.694 61.300 -0.025 0.000 1.107 42 I CB 2.435 40.424 38.000 -0.018 0.000 1.285 42 I HN 0.447 nan 8.210 nan 0.000 0.436 43 T N 6.664 121.207 114.554 -0.019 0.000 2.906 43 T HA 0.573 4.922 4.350 -0.000 0.000 0.302 43 T C -0.458 174.238 174.700 -0.007 0.000 1.002 43 T CA -0.267 61.825 62.100 -0.013 0.000 0.988 43 T CB 0.649 69.505 68.868 -0.019 0.000 0.972 43 T HN 0.237 nan 8.240 nan 0.000 0.447 44 I N 2.525 123.098 120.570 0.004 0.000 2.378 44 I HA 0.609 4.779 4.170 -0.000 0.000 0.291 44 I C 0.691 176.814 176.117 0.011 0.000 0.992 44 I CA -0.730 60.578 61.300 0.015 0.000 1.154 44 I CB 1.841 39.864 38.000 0.038 0.000 1.315 44 I HN 0.667 nan 8.210 nan 0.000 0.448 45 G N 7.348 116.152 108.800 0.007 0.000 2.502 45 G HA2 0.696 4.656 3.960 -0.000 0.000 0.311 45 G HA3 0.696 4.656 3.960 -0.000 0.000 0.311 45 G C -0.864 174.040 174.900 0.007 0.000 1.270 45 G CA -0.427 44.674 45.100 0.001 0.000 0.948 45 G HN 0.408 nan 8.290 nan 0.000 0.487 46 L N 1.747 122.974 121.223 0.007 0.000 2.325 46 L HA 0.430 4.769 4.340 -0.000 0.000 0.278 46 L C 0.072 176.943 176.870 0.002 0.000 1.023 46 L CA -0.982 53.864 54.840 0.010 0.000 0.811 46 L CB 1.479 43.542 42.059 0.007 0.000 1.249 46 L HN 0.702 nan 8.230 nan 0.000 0.431 47 N N 1.581 120.286 118.700 0.008 0.000 2.771 47 N HA -0.154 4.585 4.740 -0.000 0.000 0.249 47 N C -1.333 174.179 175.510 0.004 0.000 1.069 47 N CA 0.398 53.452 53.050 0.006 0.000 0.688 47 N CB -1.483 37.004 38.487 -0.000 0.000 0.928 47 N HN 0.404 nan 8.380 nan 0.000 0.551 48 L N -1.208 120.017 121.223 0.004 0.000 2.330 48 L HA 0.817 5.157 4.340 -0.000 0.000 0.271 48 L C -1.968 174.905 176.870 0.005 0.000 1.013 48 L CA -1.995 52.845 54.840 -0.000 0.000 0.816 48 L CB 1.485 43.538 42.059 -0.010 0.000 1.287 48 L HN -0.100 nan 8.230 nan 0.000 0.435 49 P HA 0.337 nan 4.420 nan 0.000 0.310 49 P C -0.688 176.623 177.300 0.017 0.000 1.309 49 P CA -0.827 62.283 63.100 0.016 0.000 0.769 49 P CB 1.776 33.484 31.700 0.014 0.000 1.327 50 S N -2.186 113.532 115.700 0.031 0.000 4.342 50 S HA 0.319 4.789 4.470 -0.000 0.000 0.081 50 S C 0.789 175.422 174.600 0.056 0.000 0.852 50 S CA 0.534 58.759 58.200 0.041 0.000 0.836 50 S CB -1.812 61.413 63.200 0.041 0.000 0.861 50 S HN 1.007 nan 8.310 nan 0.000 0.741 51 G N 3.513 112.337 108.800 0.039 0.000 3.847 51 G HA2 -0.450 3.509 3.960 -0.000 0.000 0.360 51 G HA3 -0.450 3.509 3.960 -0.000 0.000 0.360 51 G C 0.867 175.787 174.900 0.034 0.000 1.945 51 G CA 1.587 46.707 45.100 0.034 0.000 2.104 51 G HN 0.774 nan 8.290 nan 0.000 0.891 52 E N -0.149 120.075 120.200 0.040 0.000 2.147 52 E HA -0.039 4.311 4.350 -0.000 0.000 0.199 52 E C 1.503 178.120 176.600 0.028 0.000 1.005 52 E CA 1.281 57.698 56.400 0.027 0.000 0.810 52 E CB 0.064 29.774 29.700 0.017 0.000 0.736 52 E HN 0.562 nan 8.360 nan 0.000 0.460 53 M N -1.032 118.597 119.600 0.047 0.000 2.356 53 M HA 0.238 4.718 4.480 -0.000 0.000 0.215 53 M C 0.380 176.712 176.300 0.054 0.000 0.978 53 M CA -0.137 55.192 55.300 0.047 0.000 0.972 53 M CB 1.554 34.183 32.600 0.047 0.000 2.529 53 M HN 0.069 nan 8.290 nan 0.000 0.447 54 G N 3.914 112.737 108.800 0.038 0.000 3.210 54 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.226 54 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.226 54 G C 0.212 175.130 174.900 0.030 0.000 1.061 54 G CA 1.649 46.767 45.100 0.031 0.000 0.705 54 G HN 0.714 nan 8.290 nan 0.000 0.676 55 R N -1.017 119.505 120.500 0.037 0.000 2.879 55 R HA 0.420 4.760 4.340 -0.000 0.000 0.291 55 R C -0.783 175.543 176.300 0.044 0.000 1.246 55 R CA -0.891 55.228 56.100 0.032 0.000 1.083 55 R CB 0.446 30.760 30.300 0.023 0.000 1.274 55 R HN 0.316 nan 8.270 nan 0.000 0.393 56 K N 1.573 121.999 120.400 0.042 0.000 2.156 56 K HA 0.473 4.793 4.320 -0.000 0.000 0.250 56 K C -1.106 175.510 176.600 0.026 0.000 0.955 56 K CA -0.968 55.349 56.287 0.050 0.000 0.855 56 K CB 1.759 34.288 32.500 0.048 0.000 1.101 56 K HN 0.317 nan 8.250 nan 0.000 0.434 57 D N 2.224 122.645 120.400 0.035 0.000 2.217 57 D HA 0.261 4.901 4.640 -0.000 0.000 0.243 57 D C -0.922 175.384 176.300 0.009 0.000 1.054 57 D CA -0.406 53.611 54.000 0.028 0.000 0.838 57 D CB 1.796 42.627 40.800 0.052 0.000 1.162 57 D HN 0.490 nan 8.370 nan 0.000 0.472 58 L N 3.055 124.274 121.223 -0.006 0.000 2.341 58 L HA 0.584 4.924 4.340 -0.000 0.000 0.278 58 L C -1.332 175.533 176.870 -0.008 0.000 1.005 58 L CA -0.609 54.216 54.840 -0.024 0.000 0.818 58 L CB 1.241 43.269 42.059 -0.053 0.000 1.259 58 L HN 0.275 nan 8.230 nan 0.000 0.418 59 I N 4.695 125.261 120.570 -0.008 0.000 2.465 59 I HA 0.418 4.588 4.170 -0.000 0.000 0.291 59 I C -0.734 175.370 176.117 -0.023 0.000 1.014 59 I CA -0.729 60.568 61.300 -0.005 0.000 1.093 59 I CB 2.062 40.066 38.000 0.007 0.000 1.267 59 I HN 0.601 nan 8.210 nan 0.000 0.431 60 K N 7.550 127.933 120.400 -0.029 0.000 2.545 60 K HA 0.616 4.936 4.320 -0.000 0.000 0.252 60 K C -1.198 175.368 176.600 -0.058 0.000 0.948 60 K CA -0.502 55.756 56.287 -0.048 0.000 0.827 60 K CB 2.393 34.864 32.500 -0.048 0.000 1.128 60 K HN 0.468 nan 8.250 nan 0.000 0.429 61 I N 1.588 122.110 120.570 -0.078 0.000 2.354 61 I HA 0.270 4.439 4.170 -0.000 0.000 0.292 61 I C 0.191 176.223 176.117 -0.141 0.000 0.989 61 I CA -0.774 60.472 61.300 -0.091 0.000 1.188 61 I CB 1.473 39.426 38.000 -0.078 0.000 1.342 61 I HN 0.593 nan 8.210 nan 0.000 0.457 62 E N 6.205 126.327 120.200 -0.131 0.000 2.248 62 E HA 0.214 4.563 4.350 -0.000 0.000 0.272 62 E C 0.000 176.491 176.600 -0.181 0.000 1.008 62 E CA -0.439 55.859 56.400 -0.170 0.000 0.856 62 E CB 0.783 30.407 29.700 -0.127 0.000 1.120 62 E HN 0.669 nan 8.360 nan 0.000 0.397 63 N N 1.577 120.133 118.700 -0.239 0.000 2.735 63 N HA -0.134 4.606 4.740 -0.000 0.000 0.248 63 N C -1.413 173.982 175.510 -0.191 0.000 1.083 63 N CA 1.478 54.410 53.050 -0.196 0.000 0.703 63 N CB -0.921 37.511 38.487 -0.091 0.000 1.005 63 N HN 0.535 nan 8.380 nan 0.000 0.550 64 T N 0.021 114.364 114.554 -0.352 0.000 2.923 64 T HA 0.676 5.026 4.350 -0.000 0.000 0.311 64 T C -0.886 173.577 174.700 -0.396 0.000 1.183 64 T CA -0.419 61.548 62.100 -0.220 0.000 1.020 64 T CB 1.497 70.296 68.868 -0.115 0.000 1.165 64 T HN 0.071 nan 8.240 nan 0.000 0.482 65 F N 1.250 121.187 119.950 -0.022 0.000 2.569 65 F HA 0.580 5.107 4.527 -0.000 0.000 0.312 65 F C -0.140 175.645 175.800 -0.025 0.000 1.109 65 F CA -1.137 56.849 58.000 -0.024 0.000 0.919 65 F CB 1.252 40.239 39.000 -0.022 0.000 1.211 65 F HN 0.222 nan 8.300 nan 0.000 0.446 66 L N 2.018 123.325 121.223 0.141 0.000 2.439 66 L HA 0.414 4.754 4.340 -0.000 0.000 0.261 66 L C 0.994 177.898 176.870 0.057 0.000 1.153 66 L CA -0.241 54.633 54.840 0.057 0.000 0.808 66 L CB 1.590 43.651 42.059 0.003 0.000 1.126 66 L HN 0.910 nan 8.230 nan 0.000 0.460 67 S N 0.595 116.306 115.700 0.018 0.000 2.792 67 S HA 0.155 4.625 4.470 -0.000 0.000 0.177 67 S C 0.777 175.374 174.600 -0.006 0.000 1.171 67 S CA -0.162 58.042 58.200 0.007 0.000 1.839 67 S CB 0.486 63.687 63.200 0.002 0.000 0.559 67 S HN 0.719 nan 8.310 nan 0.000 0.458 68 E N -0.598 119.593 120.200 -0.014 0.000 2.555 68 E HA 0.109 4.459 4.350 -0.000 0.000 0.209 68 E C 0.981 177.566 176.600 -0.026 0.000 0.847 68 E CA 0.101 56.490 56.400 -0.018 0.000 1.438 68 E CB 0.335 30.028 29.700 -0.013 0.000 1.420 68 E HN 0.455 nan 8.360 nan 0.000 0.755 69 D N 1.616 122.003 120.400 -0.021 0.000 2.091 69 D HA -0.131 4.508 4.640 -0.000 0.000 0.199 69 D C 1.868 178.139 176.300 -0.048 0.000 0.980 69 D CA 1.180 55.170 54.000 -0.018 0.000 0.831 69 D CB -0.127 40.672 40.800 -0.001 0.000 0.987 69 D HN 0.177 nan 8.370 nan 0.000 0.460 70 Q N 0.539 120.302 119.800 -0.061 0.000 2.084 70 Q HA -0.083 4.256 4.340 -0.000 0.000 0.202 70 Q C 2.408 178.281 176.000 -0.211 0.000 0.978 70 Q CA 0.898 56.624 55.803 -0.129 0.000 0.844 70 Q CB -0.144 28.544 28.738 -0.082 0.000 0.898 70 Q HN 0.112 nan 8.270 nan 0.000 0.426 71 V N 1.722 121.559 119.914 -0.127 0.000 2.407 71 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 71 V C 1.682 177.704 176.094 -0.121 0.000 1.055 71 V CA 1.851 64.080 62.300 -0.118 0.000 1.049 71 V CB -0.421 31.369 31.823 -0.056 0.000 0.662 71 V HN 0.339 nan 8.190 nan 0.000 0.455 72 D N -0.451 119.893 120.400 -0.093 0.000 2.149 72 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 72 D C 2.331 178.594 176.300 -0.062 0.000 0.972 72 D CA 1.019 54.984 54.000 -0.060 0.000 0.835 72 D CB -0.130 40.652 40.800 -0.030 0.000 0.966 72 D HN 0.534 nan 8.370 nan 0.000 0.476 73 Q N 0.369 120.106 119.800 -0.106 0.000 2.152 73 Q HA -0.131 4.209 4.340 -0.000 0.000 0.206 73 Q C 2.469 178.456 176.000 -0.022 0.000 0.985 73 Q CA 0.772 56.543 55.803 -0.054 0.000 0.863 73 Q CB -0.180 28.496 28.738 -0.103 0.000 0.904 73 Q HN 0.343 nan 8.270 nan 0.000 0.422 74 L N 0.258 121.335 121.223 -0.242 0.000 2.189 74 L HA -0.219 4.121 4.340 -0.000 0.000 0.214 74 L C 2.448 179.374 176.870 0.093 0.000 1.097 74 L CA 0.777 55.561 54.840 -0.094 0.000 0.764 74 L CB -0.788 41.165 42.059 -0.176 0.000 0.900 74 L HN 0.256 nan 8.230 nan 0.000 0.436 75 A N 0.048 122.887 122.820 0.031 0.000 2.024 75 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 75 A C 2.300 179.879 177.584 -0.009 0.000 1.164 75 A CA 1.297 53.341 52.037 0.012 0.000 0.643 75 A CB -0.498 18.494 19.000 -0.012 0.000 0.806 75 A HN 0.393 nan 8.150 nan 0.000 0.451 76 L N -2.347 118.885 121.223 0.014 0.000 2.093 76 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 76 L C 2.386 179.055 176.870 -0.335 0.000 1.085 76 L CA 1.554 56.288 54.840 -0.178 0.000 0.755 76 L CB -0.327 41.657 42.059 -0.125 0.000 0.904 76 L HN 0.580 nan 8.230 nan 0.000 0.435 77 Y N -1.095 119.233 120.300 0.047 0.000 2.441 77 Y HA 0.268 4.818 4.550 0.000 0.000 0.288 77 Y C 1.088 177.012 175.900 0.041 0.000 1.118 77 Y CA 0.319 58.454 58.100 0.058 0.000 1.215 77 Y CB 0.239 38.778 38.460 0.131 0.000 1.118 77 Y HN 0.002 nan 8.280 nan 0.000 0.547 78 A N 0.815 123.748 122.820 0.188 0.000 2.984 78 A HA 0.379 4.699 4.320 -0.000 0.000 0.320 78 A C -2.295 175.324 177.584 0.058 0.000 1.142 78 A CA -1.076 51.028 52.037 0.112 0.000 0.772 78 A CB 0.245 19.325 19.000 0.133 0.000 1.195 78 A HN -0.001 nan 8.150 nan 0.000 0.459 79 P HA -0.069 nan 4.420 nan 0.000 0.245 79 P C 0.655 177.953 177.300 -0.004 0.000 1.212 79 P CA 0.866 63.965 63.100 -0.002 0.000 0.774 79 P CB 0.405 32.090 31.700 -0.025 0.000 0.999 80 Q N -0.806 118.998 119.800 0.006 0.000 2.384 80 Q HA 0.233 4.573 4.340 -0.000 0.000 0.207 80 Q C 1.036 177.034 176.000 -0.004 0.000 0.904 80 Q CA -0.268 55.526 55.803 -0.016 0.000 0.933 80 Q CB 0.250 28.978 28.738 -0.016 0.000 1.077 80 Q HN 0.159 nan 8.270 nan 0.000 0.522 81 A N 1.139 123.987 122.820 0.046 0.000 2.455 81 A HA 0.218 4.538 4.320 -0.000 0.000 0.244 81 A C 0.057 177.687 177.584 0.077 0.000 1.099 81 A CA 0.559 52.649 52.037 0.088 0.000 0.786 81 A CB 0.362 19.404 19.000 0.069 0.000 1.051 81 A HN 0.107 nan 8.150 nan 0.000 0.508 82 T N 0.268 114.888 114.554 0.110 0.000 3.293 82 T HA 0.434 4.784 4.350 -0.000 0.000 0.320 82 T C -0.985 173.751 174.700 0.061 0.000 0.995 82 T CA -0.391 61.767 62.100 0.097 0.000 1.041 82 T CB 1.070 70.044 68.868 0.178 0.000 1.058 82 T HN 0.554 nan 8.240 nan 0.000 0.453 83 V N 4.319 124.254 119.914 0.036 0.000 2.383 83 V HA 0.415 4.535 4.120 -0.000 0.000 0.275 83 V C 0.090 176.201 176.094 0.029 0.000 1.036 83 V CA -0.838 61.474 62.300 0.021 0.000 0.889 83 V CB 0.851 32.680 31.823 0.009 0.000 0.985 83 V HN 0.794 nan 8.190 nan 0.000 0.459 84 N N 3.495 122.208 118.700 0.022 0.000 2.408 84 N HA 0.478 5.218 4.740 -0.000 0.000 0.280 84 N C -0.380 175.150 175.510 0.033 0.000 1.002 84 N CA -0.705 52.362 53.050 0.027 0.000 0.907 84 N CB 1.597 40.094 38.487 0.018 0.000 1.161 84 N HN 0.574 nan 8.380 nan 0.000 0.488 85 R N 3.440 123.981 120.500 0.069 0.000 2.204 85 R HA 0.376 4.716 4.340 -0.000 0.000 0.341 85 R C -1.031 175.350 176.300 0.136 0.000 1.035 85 R CA -0.388 55.798 56.100 0.143 0.000 0.887 85 R CB 0.186 30.592 30.300 0.177 0.000 1.114 85 R HN 0.572 nan 8.270 nan 0.000 0.473 86 I N 3.327 123.948 120.570 0.086 0.000 2.336 86 I HA 0.154 4.324 4.170 -0.000 0.000 0.292 86 I C -0.474 175.720 176.117 0.127 0.000 0.991 86 I CA -0.242 61.088 61.300 0.049 0.000 1.227 86 I CB 1.756 39.722 38.000 -0.057 0.000 1.366 86 I HN 0.572 nan 8.210 nan 0.000 0.466 87 D N 6.213 126.693 120.400 0.134 0.000 2.378 87 D HA 0.238 4.878 4.640 -0.000 0.000 0.265 87 D C -0.693 175.654 176.300 0.078 0.000 1.229 87 D CA -0.256 53.836 54.000 0.155 0.000 0.914 87 D CB 0.338 41.241 40.800 0.172 0.000 1.140 87 D HN 0.492 nan 8.370 nan 0.000 0.516 88 N N 3.699 122.404 118.700 0.010 0.000 2.413 88 N HA -0.273 4.466 4.740 -0.000 0.000 0.282 88 N C -0.206 175.389 175.510 0.141 0.000 1.368 88 N CA 1.015 54.083 53.050 0.029 0.000 0.627 88 N CB -1.135 37.436 38.487 0.141 0.000 0.899 88 N HN 0.555 nan 8.380 nan 0.000 0.517 89 Y N -1.124 119.186 120.300 0.016 0.000 2.860 89 Y HA -0.423 4.126 4.550 -0.000 0.000 0.497 89 Y C 1.059 176.966 175.900 0.012 0.000 0.962 89 Y CA 2.376 60.481 58.100 0.009 0.000 3.144 89 Y CB -1.165 37.298 38.460 0.006 0.000 0.781 89 Y HN 0.784 nan 8.280 nan 0.000 0.559 90 E N 0.498 120.792 120.200 0.156 0.000 2.199 90 E HA 0.477 4.826 4.350 -0.000 0.000 0.269 90 E C -0.449 176.193 176.600 0.069 0.000 0.899 90 E CA -0.576 55.881 56.400 0.095 0.000 0.772 90 E CB 1.510 31.259 29.700 0.082 0.000 1.155 90 E HN -0.020 nan 8.360 nan 0.000 0.408 91 V N 5.537 125.483 119.914 0.054 0.000 3.105 91 V HA -0.176 3.943 4.120 -0.000 0.000 0.243 91 V C 1.233 177.356 176.094 0.049 0.000 0.948 91 V CA 0.611 62.939 62.300 0.047 0.000 1.134 91 V CB -0.869 30.977 31.823 0.038 0.000 0.833 91 V HN 0.659 nan 8.190 nan 0.000 0.480 92 V N 3.804 123.753 119.914 0.058 0.000 2.323 92 V HA 0.104 4.224 4.120 -0.000 0.000 0.244 92 V C 1.407 177.526 176.094 0.043 0.000 1.041 92 V CA 1.872 64.204 62.300 0.052 0.000 1.025 92 V CB -0.177 31.686 31.823 0.066 0.000 0.656 92 V HN 0.842 nan 8.190 nan 0.000 0.451 93 G N -0.437 108.394 108.800 0.052 0.000 2.542 93 G HA2 0.627 4.587 3.960 -0.000 0.000 0.311 93 G HA3 0.627 4.587 3.960 -0.000 0.000 0.311 93 G C -1.152 173.774 174.900 0.044 0.000 1.298 93 G CA -0.428 44.698 45.100 0.042 0.000 0.973 93 G HN 0.136 nan 8.290 nan 0.000 0.487 94 K N 0.857 121.277 120.400 0.033 0.000 2.637 94 K HA 0.511 4.831 4.320 -0.000 0.000 0.248 94 K C -0.641 175.973 176.600 0.023 0.000 0.971 94 K CA -0.511 55.795 56.287 0.031 0.000 0.858 94 K CB 1.308 33.827 32.500 0.032 0.000 1.170 94 K HN 0.638 nan 8.250 nan 0.000 0.443 95 S N 3.221 118.934 115.700 0.022 0.000 2.532 95 S HA 0.613 5.083 4.470 -0.000 0.000 0.301 95 S C -0.523 174.084 174.600 0.012 0.000 1.083 95 S CA -1.085 57.123 58.200 0.013 0.000 1.025 95 S CB 2.018 65.224 63.200 0.009 0.000 1.056 95 S HN 0.592 nan 8.310 nan 0.000 0.494 96 R N 0.916 121.419 120.500 0.005 0.000 2.637 96 R HA 0.557 4.897 4.340 -0.000 0.000 0.291 96 R C -2.848 173.449 176.300 -0.005 0.000 0.963 96 R CA -2.098 54.004 56.100 0.003 0.000 0.901 96 R CB 1.154 31.453 30.300 -0.001 0.000 1.160 96 R HN 0.445 nan 8.270 nan 0.000 0.457 97 P HA 0.023 nan 4.420 nan 0.000 0.269 97 P C -0.982 176.310 177.300 -0.014 0.000 1.209 97 P CA -0.019 63.072 63.100 -0.016 0.000 0.776 97 P CB 0.874 32.566 31.700 -0.015 0.000 0.876 98 S N 2.055 117.746 115.700 -0.016 0.000 2.614 98 S HA 0.355 4.825 4.470 -0.000 0.000 0.288 98 S C -0.453 174.139 174.600 -0.013 0.000 1.137 98 S CA -0.779 57.413 58.200 -0.013 0.000 0.992 98 S CB 0.250 63.444 63.200 -0.011 0.000 1.026 98 S HN 0.328 nan 8.310 nan 0.000 0.486 99 L N 6.271 127.486 121.223 -0.014 0.000 2.747 99 L HA 0.054 4.394 4.340 -0.000 0.000 0.286 99 L C -1.548 175.322 176.870 -0.001 0.000 1.216 99 L CA -0.585 54.248 54.840 -0.011 0.000 0.930 99 L CB -0.005 42.046 42.059 -0.013 0.000 1.216 99 L HN 0.542 nan 8.230 nan 0.000 0.486 100 P HA 0.078 nan 4.420 nan 0.000 0.274 100 P C 0.130 177.444 177.300 0.023 0.000 1.256 100 P CA -0.408 62.701 63.100 0.016 0.000 0.795 100 P CB 0.849 32.564 31.700 0.026 0.000 1.038 101 E N -0.149 120.065 120.200 0.023 0.000 2.107 101 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 101 E C 0.764 177.388 176.600 0.040 0.000 0.982 101 E CA 0.917 57.332 56.400 0.024 0.000 0.809 101 E CB 0.192 29.901 29.700 0.016 0.000 0.756 101 E HN 0.466 nan 8.360 nan 0.000 0.459 102 R N -0.356 120.177 120.500 0.055 0.000 2.692 102 R HA 0.457 4.797 4.340 -0.000 0.000 0.269 102 R C -1.484 174.883 176.300 0.112 0.000 1.030 102 R CA -0.712 55.440 56.100 0.087 0.000 0.882 102 R CB 0.621 30.958 30.300 0.063 0.000 1.250 102 R HN -0.163 nan 8.270 nan 0.000 0.465 103 I N 1.663 122.335 120.570 0.171 0.000 2.355 103 I HA 0.339 4.509 4.170 -0.000 0.000 0.288 103 I C -0.946 175.308 176.117 0.228 0.000 0.999 103 I CA -0.778 60.639 61.300 0.196 0.000 1.163 103 I CB 1.760 39.885 38.000 0.208 0.000 1.316 103 I HN 0.419 nan 8.210 nan 0.000 0.454 104 D N 5.828 126.334 120.400 0.177 0.000 2.217 104 D HA 0.239 4.879 4.640 -0.000 0.000 0.243 104 D C 0.811 177.207 176.300 0.161 0.000 1.054 104 D CA -0.155 53.939 54.000 0.157 0.000 0.838 104 D CB 1.584 42.444 40.800 0.100 0.000 1.162 104 D HN 0.672 nan 8.370 nan 0.000 0.472 105 N N 0.698 119.497 118.700 0.165 0.000 2.885 105 N HA -0.285 4.455 4.740 -0.000 0.000 0.215 105 N C 1.314 176.904 175.510 0.134 0.000 0.893 105 N CA 1.597 54.730 53.050 0.138 0.000 1.147 105 N CB -0.642 37.906 38.487 0.102 0.000 0.967 105 N HN 0.345 nan 8.380 nan 0.000 0.601 106 V N 0.002 120.001 119.914 0.141 0.000 2.307 106 V HA 0.105 4.224 4.120 -0.000 0.000 0.245 106 V C 1.810 177.944 176.094 0.066 0.000 1.045 106 V CA 1.383 63.727 62.300 0.073 0.000 1.024 106 V CB -0.474 31.372 31.823 0.038 0.000 0.651 106 V HN 0.226 nan 8.190 nan 0.000 0.449 107 L N 0.211 121.502 121.223 0.113 0.000 2.479 107 L HA 0.532 4.872 4.340 -0.000 0.000 0.249 107 L C -0.223 176.768 176.870 0.202 0.000 1.178 107 L CA -0.530 54.343 54.840 0.055 0.000 0.811 107 L CB 0.923 42.859 42.059 -0.206 0.000 1.187 107 L HN 0.037 nan 8.230 nan 0.000 0.480 108 V N -0.045 119.949 119.914 0.134 0.000 2.588 108 V HA 0.159 4.279 4.120 -0.000 0.000 0.304 108 V C -0.380 175.865 176.094 0.253 0.000 1.042 108 V CA -0.736 61.696 62.300 0.219 0.000 0.877 108 V CB 1.947 33.847 31.823 0.128 0.000 0.996 108 V HN 0.896 nan 8.190 nan 0.000 0.425 109 C N 8.428 127.981 119.300 0.422 0.000 2.629 109 C HA 0.322 4.781 4.460 -0.000 0.000 0.410 109 C C -0.561 174.470 174.990 0.068 0.000 1.339 109 C CA -0.933 58.270 59.018 0.307 0.000 1.810 109 C CB 0.464 28.326 27.740 0.205 0.000 2.549 109 C HN 0.824 nan 8.230 nan 0.000 0.589 110 P HA 0.000 nan 4.420 nan 0.000 0.245 110 P C -0.104 177.136 177.300 -0.100 0.000 1.212 110 P CA 0.602 63.531 63.100 -0.284 0.000 0.774 110 P CB -0.308 31.113 31.700 -0.464 0.000 0.999 111 N N 0.789 119.507 118.700 0.031 0.000 2.401 111 N HA 0.019 4.759 4.740 -0.000 0.000 0.255 111 N C 1.185 176.877 175.510 0.304 0.000 1.110 111 N CA 0.196 53.377 53.050 0.218 0.000 0.949 111 N CB 0.425 39.109 38.487 0.329 0.000 1.110 111 N HN -0.215 nan 8.380 nan 0.000 0.490 112 S N 3.525 119.322 115.700 0.163 0.000 2.399 112 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 112 S C 1.254 175.960 174.600 0.176 0.000 1.022 112 S CA 1.215 59.459 58.200 0.072 0.000 0.983 112 S CB -0.203 62.996 63.200 -0.003 0.000 0.803 112 S HN 0.690 nan 8.310 nan 0.000 0.480 113 N N 0.297 119.096 118.700 0.165 0.000 2.370 113 N HA 0.152 4.892 4.740 -0.000 0.000 0.198 113 N C -0.281 175.305 175.510 0.126 0.000 1.156 113 N CA -0.069 53.058 53.050 0.129 0.000 0.839 113 N CB -0.447 38.092 38.487 0.086 0.000 0.989 113 N HN 0.359 nan 8.380 nan 0.000 0.468 114 C N 0.028 119.418 119.300 0.151 0.000 2.644 114 C HA 0.165 4.625 4.460 -0.000 0.000 0.417 114 C C 2.199 177.138 174.990 -0.085 0.000 1.304 114 C CA -0.688 58.319 59.018 -0.018 0.000 2.035 114 C CB -0.715 26.916 27.740 -0.181 0.000 2.673 114 C HN 0.477 nan 8.230 nan 0.000 0.602 115 I N 3.856 124.351 120.570 -0.125 0.000 2.614 115 I HA -0.060 4.110 4.170 -0.000 0.000 0.258 115 I C 2.433 178.380 176.117 -0.282 0.000 1.189 115 I CA 1.602 62.804 61.300 -0.165 0.000 1.462 115 I CB -0.274 37.614 38.000 -0.187 0.000 1.092 115 I HN 0.820 nan 8.210 nan 0.000 0.442 116 S N -0.264 115.192 115.700 -0.407 0.000 2.400 116 S HA -0.241 4.229 4.470 -0.000 0.000 0.232 116 S C 2.080 176.485 174.600 -0.325 0.000 1.025 116 S CA 1.605 59.524 58.200 -0.468 0.000 0.993 116 S CB -0.475 62.481 63.200 -0.408 0.000 0.808 116 S HN 0.616 nan 8.310 nan 0.000 0.478 117 H N 0.568 119.597 119.070 -0.068 0.000 2.355 117 H HA 0.257 4.812 4.556 -0.000 0.000 0.303 117 H C 2.623 177.924 175.328 -0.044 0.000 1.061 117 H CA 1.222 57.248 56.048 -0.037 0.000 1.368 117 H CB -1.063 28.688 29.762 -0.019 0.000 1.412 117 H HN 0.524 nan 8.280 nan 0.000 0.523 118 A N 1.743 124.600 122.820 0.062 0.000 1.877 118 A HA -0.100 4.219 4.320 -0.000 0.000 0.216 118 A C 1.182 178.752 177.584 -0.023 0.000 1.186 118 A CA 0.978 53.023 52.037 0.014 0.000 0.620 118 A CB -0.003 18.996 19.000 -0.002 0.000 0.822 118 A HN 0.232 nan 8.150 nan 0.000 0.443 119 E N -0.382 119.778 120.200 -0.067 0.000 2.250 119 E HA 0.337 4.687 4.350 -0.000 0.000 0.269 119 E C -2.463 174.091 176.600 -0.077 0.000 1.018 119 E CA -2.112 54.239 56.400 -0.081 0.000 0.873 119 E CB 0.474 30.097 29.700 -0.128 0.000 1.134 119 E HN 0.159 nan 8.360 nan 0.000 0.403 120 P HA 0.085 nan 4.420 nan 0.000 0.219 120 P C -0.258 177.023 177.300 -0.032 0.000 1.832 120 P CA -0.064 63.016 63.100 -0.034 0.000 1.014 120 P CB -0.194 31.495 31.700 -0.018 0.000 1.939 121 V N -1.582 118.301 119.914 -0.053 0.000 3.103 121 V HA 0.689 4.809 4.120 -0.000 0.000 0.318 121 V C 0.062 176.174 176.094 0.030 0.000 1.114 121 V CA -1.017 61.273 62.300 -0.016 0.000 1.020 121 V CB 1.698 33.471 31.823 -0.084 0.000 1.085 121 V HN 0.106 nan 8.190 nan 0.000 0.446 122 S N 1.888 117.642 115.700 0.090 0.000 2.508 122 S HA 0.515 4.985 4.470 -0.000 0.000 0.284 122 S C 0.341 175.030 174.600 0.149 0.000 1.192 122 S CA -0.194 58.066 58.200 0.099 0.000 1.070 122 S CB 1.119 64.372 63.200 0.088 0.000 1.004 122 S HN 1.360 nan 8.310 nan 0.000 0.493 123 S N 2.241 118.021 115.700 0.134 0.000 2.569 123 S HA 0.427 4.897 4.470 -0.000 0.000 0.274 123 S C 0.075 174.735 174.600 0.100 0.000 1.353 123 S CA -0.511 57.774 58.200 0.141 0.000 1.023 123 S CB 0.720 64.063 63.200 0.239 0.000 0.876 123 S HN 0.674 nan 8.310 nan 0.000 0.540 124 S N 1.044 116.687 115.700 -0.096 0.000 2.563 124 S HA 0.652 5.122 4.470 -0.000 0.000 0.279 124 S C -1.887 172.513 174.600 -0.332 0.000 1.155 124 S CA -0.803 57.343 58.200 -0.089 0.000 0.928 124 S CB 0.208 63.337 63.200 -0.119 0.000 1.107 124 S HN 0.602 nan 8.310 nan 0.000 0.462 125 F N 2.043 122.015 119.950 0.037 0.000 2.565 125 F HA 0.770 5.297 4.527 -0.000 0.000 0.313 125 F C 0.302 176.119 175.800 0.029 0.000 1.091 125 F CA -0.689 57.342 58.000 0.051 0.000 0.915 125 F CB 2.153 41.216 39.000 0.104 0.000 1.208 125 F HN 0.705 nan 8.300 nan 0.000 0.453 126 A N 2.268 125.201 122.820 0.189 0.000 2.260 126 A HA 0.694 5.014 4.320 -0.000 0.000 0.314 126 A C -0.934 176.724 177.584 0.124 0.000 1.257 126 A CA -0.637 51.462 52.037 0.104 0.000 0.871 126 A CB 0.325 19.347 19.000 0.037 0.000 1.166 126 A HN 0.544 nan 8.150 nan 0.000 0.522 127 V N 3.826 123.799 119.914 0.098 0.000 2.432 127 V HA 0.459 4.579 4.120 -0.000 0.000 0.271 127 V C 0.579 176.701 176.094 0.047 0.000 1.046 127 V CA -0.236 62.108 62.300 0.074 0.000 0.945 127 V CB 0.475 32.334 31.823 0.060 0.000 0.992 127 V HN 0.940 nan 8.190 nan 0.000 0.471 128 R N 4.067 124.594 120.500 0.045 0.000 2.744 128 R HA 0.519 4.859 4.340 -0.000 0.000 0.279 128 R C -0.896 175.422 176.300 0.030 0.000 0.977 128 R CA -0.932 55.186 56.100 0.029 0.000 0.906 128 R CB 1.980 32.294 30.300 0.024 0.000 1.197 128 R HN 0.685 nan 8.270 nan 0.000 0.463 129 K N 3.085 123.497 120.400 0.020 0.000 2.211 129 K HA 0.276 4.596 4.320 -0.000 0.000 0.275 129 K C 0.323 176.935 176.600 0.019 0.000 1.024 129 K CA -0.255 56.044 56.287 0.019 0.000 0.887 129 K CB 1.030 33.536 32.500 0.009 0.000 1.084 129 K HN 0.604 nan 8.250 nan 0.000 0.463 130 R N 2.223 122.739 120.500 0.027 0.000 2.055 130 R HA 0.289 4.629 4.340 -0.000 0.000 0.190 130 R C 0.739 177.049 176.300 0.017 0.000 1.443 130 R CA 0.739 56.851 56.100 0.020 0.000 1.188 130 R CB 0.254 30.568 30.300 0.024 0.000 1.068 130 R HN 0.639 nan 8.270 nan 0.000 0.475 131 A N -0.431 122.403 122.820 0.024 0.000 1.592 131 A HA 0.046 4.365 4.320 -0.000 0.000 0.195 131 A C 1.175 178.776 177.584 0.027 0.000 1.632 131 A CA -0.020 52.028 52.037 0.019 0.000 1.481 131 A CB -0.484 18.524 19.000 0.013 0.000 1.388 131 A HN 0.201 nan 8.150 nan 0.000 0.540 132 N N 0.769 119.488 118.700 0.033 0.000 2.240 132 N HA -0.030 4.710 4.740 -0.000 0.000 0.187 132 N C -0.317 175.250 175.510 0.095 0.000 1.042 132 N CA 1.582 54.659 53.050 0.044 0.000 0.861 132 N CB 0.080 38.582 38.487 0.025 0.000 1.026 132 N HN 0.652 nan 8.380 nan 0.000 0.441 133 D N -0.025 120.443 120.400 0.114 0.000 2.569 133 D HA 0.292 4.932 4.640 -0.000 0.000 0.266 133 D C 0.086 176.513 176.300 0.212 0.000 1.164 133 D CA -0.580 53.584 54.000 0.273 0.000 1.071 133 D CB 0.998 41.796 40.800 -0.003 0.000 1.183 133 D HN 0.090 nan 8.370 nan 0.000 0.613 134 I N 0.103 120.919 120.570 0.411 0.000 2.331 134 I HA 0.468 4.638 4.170 -0.000 0.000 0.292 134 I C 0.068 176.310 176.117 0.208 0.000 0.998 134 I CA -0.961 60.476 61.300 0.229 0.000 1.267 134 I CB 1.325 39.359 38.000 0.057 0.000 1.386 134 I HN 0.415 nan 8.210 nan 0.000 0.476 135 A N 7.871 130.754 122.820 0.106 0.000 2.305 135 A HA 0.796 5.116 4.320 -0.000 0.000 0.322 135 A C -0.646 176.995 177.584 0.095 0.000 1.187 135 A CA -0.531 51.553 52.037 0.079 0.000 0.825 135 A CB 0.869 19.890 19.000 0.035 0.000 1.164 135 A HN 0.719 nan 8.150 nan 0.000 0.498 136 L N 2.035 123.337 121.223 0.131 0.000 2.313 136 L HA 0.505 4.845 4.340 -0.000 0.000 0.283 136 L C 0.112 177.152 176.870 0.284 0.000 1.013 136 L CA -0.428 54.545 54.840 0.222 0.000 0.816 136 L CB 1.793 43.929 42.059 0.128 0.000 1.236 136 L HN 0.765 nan 8.230 nan 0.000 0.419 137 K N 3.188 123.759 120.400 0.284 0.000 2.425 137 K HA 0.285 4.605 4.320 -0.000 0.000 0.259 137 K C -0.777 175.904 176.600 0.134 0.000 0.978 137 K CA -0.551 55.807 56.287 0.119 0.000 0.883 137 K CB 1.529 34.032 32.500 0.005 0.000 1.110 137 K HN 0.655 nan 8.250 nan 0.000 0.436 138 C N 5.078 124.426 119.300 0.080 0.000 2.590 138 C HA 0.018 4.478 4.460 -0.000 0.000 0.411 138 C C 1.923 176.760 174.990 -0.255 0.000 1.420 138 C CA 0.195 59.055 59.018 -0.264 0.000 1.643 138 C CB -0.353 27.395 27.740 0.014 0.000 2.528 138 C HN 1.077 nan 8.230 nan 0.000 0.606 139 K N 3.377 123.518 120.400 -0.431 0.000 2.063 139 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 139 K C 0.982 177.296 176.600 -0.476 0.000 1.048 139 K CA 2.081 58.079 56.287 -0.481 0.000 0.928 139 K CB -0.145 31.935 32.500 -0.699 0.000 0.713 139 K HN 0.874 nan 8.250 nan 0.000 0.442 140 Y N 0.528 120.742 120.300 -0.142 0.000 2.174 140 Y HA -0.183 4.367 4.550 -0.000 0.000 0.273 140 Y C 2.789 178.650 175.900 -0.066 0.000 1.087 140 Y CA 1.193 59.232 58.100 -0.101 0.000 1.078 140 Y CB -1.079 37.307 38.460 -0.123 0.000 1.010 140 Y HN 0.323 nan 8.280 nan 0.000 0.478 141 C N -0.119 119.259 119.300 0.129 0.000 2.472 141 C HA 0.088 4.548 4.460 -0.000 0.000 0.278 141 C C 1.122 176.134 174.990 0.036 0.000 1.447 141 C CA 0.199 59.271 59.018 0.090 0.000 1.773 141 C CB -1.562 26.257 27.740 0.132 0.000 1.793 141 C HN 0.711 nan 8.230 nan 0.000 0.544 142 E N -0.211 119.984 120.200 -0.008 0.000 3.253 142 E HA -0.224 4.126 4.350 -0.000 0.000 0.284 142 E C -0.279 176.258 176.600 -0.105 0.000 0.958 142 E CA 0.916 57.282 56.400 -0.057 0.000 0.917 142 E CB -0.966 28.707 29.700 -0.045 0.000 1.466 142 E HN 0.780 nan 8.360 nan 0.000 0.455 143 K N 1.314 121.637 120.400 -0.129 0.000 2.249 143 K HA 0.257 4.577 4.320 -0.000 0.000 0.280 143 K C 0.143 176.278 176.600 -0.775 0.000 1.033 143 K CA -0.044 56.042 56.287 -0.335 0.000 0.946 143 K CB 1.092 33.469 32.500 -0.205 0.000 1.005 143 K HN 0.108 nan 8.250 nan 0.000 0.469 144 E N 3.131 122.895 120.200 -0.727 0.000 2.175 144 E HA 0.316 4.666 4.350 -0.000 0.000 0.278 144 E C -1.263 174.876 176.600 -0.769 0.000 0.969 144 E CA -0.556 55.474 56.400 -0.618 0.000 0.796 144 E CB 0.632 30.183 29.700 -0.248 0.000 1.104 144 E HN 0.288 nan 8.360 nan 0.000 0.395 145 F N 1.186 121.187 119.950 0.085 0.000 2.618 145 F HA 0.393 4.920 4.527 0.000 0.000 0.332 145 F C 0.430 176.232 175.800 0.004 0.000 1.061 145 F CA -1.248 56.777 58.000 0.041 0.000 0.974 145 F CB 1.580 40.607 39.000 0.046 0.000 1.310 145 F HN 0.264 nan 8.300 nan 0.000 0.491 146 S N -0.613 115.190 115.700 0.171 0.000 2.537 146 S HA 0.167 4.637 4.470 -0.000 0.000 0.275 146 S C 0.998 175.579 174.600 -0.032 0.000 1.272 146 S CA -0.455 57.752 58.200 0.010 0.000 1.050 146 S CB 0.107 63.267 63.200 -0.067 0.000 0.961 146 S HN 0.773 nan 8.310 nan 0.000 0.496 147 H N 4.007 123.070 119.070 -0.012 0.000 2.431 147 H HA -0.135 4.421 4.556 -0.000 0.000 0.297 147 H C 1.447 176.726 175.328 -0.082 0.000 1.115 147 H CA 2.486 58.489 56.048 -0.074 0.000 1.277 147 H CB -0.713 28.984 29.762 -0.109 0.000 1.372 147 H HN 0.725 nan 8.280 nan 0.000 0.516 148 N N 0.229 118.722 118.700 -0.345 0.000 2.058 148 N HA -0.135 4.604 4.740 -0.000 0.000 0.191 148 N C 1.707 177.160 175.510 -0.095 0.000 1.037 148 N CA 1.668 54.598 53.050 -0.201 0.000 0.848 148 N CB 0.034 38.377 38.487 -0.240 0.000 1.021 148 N HN 0.209 nan 8.380 nan 0.000 0.422 149 V N 0.568 120.436 119.914 -0.077 0.000 2.488 149 V HA -0.116 4.004 4.120 -0.000 0.000 0.246 149 V C 2.294 178.327 176.094 -0.101 0.000 1.046 149 V CA 0.930 63.195 62.300 -0.058 0.000 1.053 149 V CB -0.541 31.274 31.823 -0.013 0.000 0.679 149 V HN 0.111 nan 8.190 nan 0.000 0.458 150 V N 0.480 120.321 119.914 -0.120 0.000 2.220 150 V HA -0.250 3.870 4.120 -0.000 0.000 0.250 150 V C 1.319 177.314 176.094 -0.165 0.000 1.056 150 V CA 1.430 63.592 62.300 -0.229 0.000 1.016 150 V CB -0.698 30.927 31.823 -0.330 0.000 0.639 150 V HN 0.477 nan 8.190 nan 0.000 0.446 151 L N 1.221 122.379 121.223 -0.108 0.000 2.660 151 L HA 0.142 4.482 4.340 -0.000 0.000 0.272 151 L C 0.637 177.477 176.870 -0.050 0.000 1.194 151 L CA 0.065 54.875 54.840 -0.050 0.000 0.945 151 L CB -0.623 41.435 42.059 -0.003 0.000 1.212 151 L HN 0.296 nan 8.230 nan 0.000 0.490 152 A N 5.280 128.072 122.820 -0.047 0.000 2.445 152 A HA 0.281 4.601 4.320 -0.000 0.000 0.242 152 A C 0.303 177.871 177.584 -0.026 0.000 1.075 152 A CA -0.427 51.584 52.037 -0.043 0.000 0.777 152 A CB 0.118 19.095 19.000 -0.038 0.000 1.013 152 A HN 0.893 nan 8.150 nan 0.000 0.493 153 N N 0.000 118.684 118.700 -0.026 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 153 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667