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 3b6n_1_A DATA FIRST_RESID 4 DATA SEQUENCE GVRIGQGYDI HQIRVGPPEX XXXXXXXXXX XXXXXXXKQS FKRLTIGGVP DATA SEQUENCE VETISVLSHS DGDVIFHALV DALLGGMSCS XXXXXXXXXX XXXXXKNSLS DATA SEQUENCE FLRYARLLLY KRNYAIANVD IIVIAEVPKI SPIREEIVRN ISSALGISES DATA SEQUENCE QVSLKGKTHE QLGPVGQKKA IECFANALLI RKQ 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 4 G C 0.000 174.969 174.900 0.114 0.000 0.946 4 G CA 0.000 45.151 45.100 0.085 0.000 0.502 5 V N 1.970 121.939 119.914 0.091 0.000 2.656 5 V HA 0.901 5.020 4.120 -0.001 0.000 0.307 5 V C -1.087 175.035 176.094 0.046 0.000 1.051 5 V CA -0.947 61.397 62.300 0.073 0.000 0.893 5 V CB 1.970 33.820 31.823 0.045 0.000 0.999 5 V HN 0.505 nan 8.190 nan 0.000 0.426 6 R N 5.506 126.009 120.500 0.005 0.000 2.621 6 R HA 0.531 4.870 4.340 -0.001 0.000 0.284 6 R C -0.980 175.286 176.300 -0.056 0.000 0.998 6 R CA -0.652 55.416 56.100 -0.053 0.000 0.895 6 R CB 2.543 32.741 30.300 -0.170 0.000 1.195 6 R HN 0.758 nan 8.270 nan 0.000 0.450 7 I N 1.019 121.565 120.570 -0.039 0.000 2.472 7 I HA 0.450 4.620 4.170 -0.001 0.000 0.290 7 I C 0.099 176.194 176.117 -0.037 0.000 1.016 7 I CA 0.162 61.446 61.300 -0.026 0.000 1.348 7 I CB 1.306 39.302 38.000 -0.007 0.000 1.417 7 I HN 0.737 nan 8.210 nan 0.000 0.521 8 G N 5.692 114.478 108.800 -0.023 0.000 2.574 8 G HA2 0.505 4.465 3.960 -0.001 0.000 0.299 8 G HA3 0.505 4.465 3.960 -0.001 0.000 0.299 8 G C -1.879 173.034 174.900 0.021 0.000 1.298 8 G CA -0.397 44.694 45.100 -0.015 0.000 0.952 8 G HN 0.565 nan 8.290 nan 0.000 0.477 9 Q N -0.472 119.352 119.800 0.039 0.000 2.345 9 Q HA 0.630 4.969 4.340 -0.001 0.000 0.275 9 Q C -0.866 175.187 176.000 0.089 0.000 1.063 9 Q CA -0.860 54.990 55.803 0.079 0.000 0.819 9 Q CB 2.546 31.336 28.738 0.087 0.000 1.356 9 Q HN 0.942 nan 8.270 nan 0.000 0.418 10 G N 1.285 110.156 108.800 0.118 0.000 2.690 10 G HA2 0.585 4.544 3.960 -0.001 0.000 0.291 10 G HA3 0.585 4.544 3.960 -0.001 0.000 0.291 10 G C -2.495 172.472 174.900 0.112 0.000 1.403 10 G CA -0.374 44.787 45.100 0.101 0.000 0.864 10 G HN 0.499 nan 8.290 nan 0.000 0.480 11 Y N 0.467 120.703 120.300 -0.107 0.000 2.513 11 Y HA 0.649 5.198 4.550 -0.002 0.000 0.340 11 Y C -1.903 173.856 175.900 -0.235 0.000 1.055 11 Y CA -0.858 57.069 58.100 -0.290 0.000 1.020 11 Y CB 2.791 41.022 38.460 -0.382 0.000 1.301 11 Y HN 0.644 nan 8.280 nan 0.000 0.453 12 D N 4.549 124.231 120.400 -1.197 0.000 2.753 12 D HA 0.497 5.137 4.640 -0.001 0.000 0.224 12 D C -1.845 173.808 176.300 -1.078 0.000 1.213 12 D CA -0.254 53.186 54.000 -0.934 0.000 0.833 12 D CB 2.476 43.007 40.800 -0.449 0.000 1.607 12 D HN 0.739 nan 8.370 nan 0.000 0.463 13 I N 2.058 122.140 120.570 -0.814 0.000 2.686 13 I HA 0.461 4.630 4.170 -0.001 0.000 0.295 13 I C -1.645 174.120 176.117 -0.588 0.000 1.114 13 I CA -0.443 60.537 61.300 -0.534 0.000 1.038 13 I CB 1.539 39.373 38.000 -0.278 0.000 1.238 13 I HN 0.385 nan 8.210 nan 0.000 0.420 14 H N 4.832 123.796 119.070 -0.177 0.000 2.895 14 H HA 0.297 4.852 4.556 -0.002 0.000 0.373 14 H C -1.255 174.005 175.328 -0.112 0.000 1.174 14 H CA -0.581 55.367 56.048 -0.168 0.000 1.144 14 H CB 2.070 31.712 29.762 -0.201 0.000 1.793 14 H HN 0.578 nan 8.280 nan 0.000 0.551 15 Q N 2.221 122.053 119.800 0.053 0.000 2.313 15 Q HA 0.348 4.687 4.340 -0.001 0.000 0.266 15 Q C -0.241 175.810 176.000 0.084 0.000 0.989 15 Q CA -0.212 55.618 55.803 0.046 0.000 0.890 15 Q CB 0.369 29.119 28.738 0.021 0.000 1.200 15 Q HN 0.568 nan 8.270 nan 0.000 0.396 16 I N -0.130 120.524 120.570 0.140 0.000 2.957 16 I HA 0.702 4.871 4.170 -0.001 0.000 0.310 16 I C -0.945 175.298 176.117 0.209 0.000 1.063 16 I CA -1.267 60.148 61.300 0.192 0.000 1.033 16 I CB 2.298 40.353 38.000 0.091 0.000 1.230 16 I HN 0.473 nan 8.210 nan 0.000 0.447 17 R N 2.048 122.635 120.500 0.145 0.000 2.686 17 R HA 0.498 4.837 4.340 -0.001 0.000 0.286 17 R C 0.364 176.640 176.300 -0.040 0.000 0.969 17 R CA -0.787 55.284 56.100 -0.049 0.000 0.898 17 R CB 2.407 32.511 30.300 -0.327 0.000 1.183 17 R HN 0.672 nan 8.270 nan 0.000 0.456 18 V N 1.578 121.465 119.914 -0.045 0.000 3.026 18 V HA -0.053 4.067 4.120 -0.001 0.000 0.265 18 V C 1.330 177.397 176.094 -0.046 0.000 1.121 18 V CA 1.160 63.440 62.300 -0.033 0.000 1.142 18 V CB -0.961 30.847 31.823 -0.024 0.000 0.730 18 V HN 0.910 nan 8.190 nan 0.000 0.503 19 G N 2.195 110.949 108.800 -0.077 0.000 2.562 19 G HA2 0.212 4.172 3.960 -0.001 0.000 0.233 19 G HA3 0.212 4.172 3.960 -0.001 0.000 0.233 19 G C -2.307 172.567 174.900 -0.043 0.000 1.266 19 G CA -0.489 44.569 45.100 -0.070 0.000 0.852 19 G HN 0.303 nan 8.290 nan 0.000 0.581 20 P HA 0.096 nan 4.420 nan 0.000 0.269 20 P C -1.667 175.617 177.300 -0.026 0.000 1.209 20 P CA -1.261 61.827 63.100 -0.021 0.000 0.776 20 P CB 0.896 32.585 31.700 -0.018 0.000 0.876 21 P HA -0.160 nan 4.420 nan 0.000 0.216 21 P C 0.789 178.084 177.300 -0.009 0.000 1.153 21 P CA 1.808 64.910 63.100 0.003 0.000 0.858 21 P CB -0.282 31.435 31.700 0.028 0.000 0.789 42 Q N 1.267 121.035 119.800 -0.052 0.000 2.245 42 Q HA 0.661 5.001 4.340 -0.001 0.000 0.256 42 Q C -0.715 175.186 176.000 -0.165 0.000 0.942 42 Q CA -0.583 55.133 55.803 -0.145 0.000 0.896 42 Q CB 1.897 30.501 28.738 -0.224 0.000 1.272 42 Q HN 0.735 nan 8.270 nan 0.000 0.442 43 S N 0.448 116.021 115.700 -0.212 0.000 2.607 43 S HA 0.589 5.059 4.470 -0.001 0.000 0.273 43 S C -1.008 173.444 174.600 -0.246 0.000 1.148 43 S CA -0.853 57.243 58.200 -0.173 0.000 0.833 43 S CB 0.681 63.850 63.200 -0.051 0.000 1.130 43 S HN 0.378 nan 8.310 nan 0.000 0.470 44 F N 2.480 122.389 119.950 -0.069 0.000 2.472 44 F HA 0.483 5.010 4.527 -0.000 0.000 0.364 44 F C 0.926 176.688 175.800 -0.062 0.000 1.090 44 F CA 0.234 58.191 58.000 -0.070 0.000 1.188 44 F CB 0.780 39.748 39.000 -0.053 0.000 1.105 44 F HN 0.746 nan 8.300 nan 0.000 0.536 45 K N 2.559 123.013 120.400 0.090 0.000 2.399 45 K HA 0.555 4.874 4.320 -0.001 0.000 0.260 45 K C -0.659 175.964 176.600 0.038 0.000 1.049 45 K CA -1.366 54.944 56.287 0.039 0.000 0.890 45 K CB 1.279 33.770 32.500 -0.015 0.000 1.430 45 K HN 0.414 nan 8.250 nan 0.000 0.459 46 R N 1.271 121.780 120.500 0.015 0.000 2.502 46 R HA -0.004 4.335 4.340 -0.001 0.000 0.292 46 R C -0.261 176.033 176.300 -0.010 0.000 0.998 46 R CA -0.375 55.727 56.100 0.005 0.000 1.056 46 R CB 0.072 30.370 30.300 -0.003 0.000 0.939 46 R HN 0.596 nan 8.270 nan 0.000 0.411 47 L N 4.308 125.527 121.223 -0.007 0.000 2.525 47 L HA 0.040 4.379 4.340 -0.001 0.000 0.278 47 L C -0.699 176.147 176.870 -0.041 0.000 1.218 47 L CA 1.335 56.161 54.840 -0.023 0.000 0.878 47 L CB 0.988 43.040 42.059 -0.013 0.000 1.127 47 L HN 0.625 nan 8.230 nan 0.000 0.492 48 T N 7.021 121.540 114.554 -0.059 0.000 2.807 48 T HA 0.602 4.952 4.350 -0.001 0.000 0.279 48 T C -0.640 173.982 174.700 -0.131 0.000 0.993 48 T CA -0.231 61.811 62.100 -0.096 0.000 0.970 48 T CB 1.065 69.873 68.868 -0.100 0.000 0.950 48 T HN 0.600 nan 8.240 nan 0.000 0.441 49 I N 1.581 122.047 120.570 -0.174 0.000 2.548 49 I HA 0.511 4.681 4.170 -0.001 0.000 0.287 49 I C 0.673 176.610 176.117 -0.300 0.000 1.103 49 I CA 0.037 61.220 61.300 -0.196 0.000 1.049 49 I CB 0.959 38.900 38.000 -0.097 0.000 1.232 49 I HN 0.852 nan 8.210 nan 0.000 0.429 50 G N 4.544 113.041 108.800 -0.506 0.000 2.203 50 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.263 50 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.263 50 G C 1.053 175.509 174.900 -0.740 0.000 1.012 50 G CA 0.449 45.198 45.100 -0.585 0.000 0.749 50 G HN 2.026 nan 8.290 nan 0.000 0.512 51 G N -3.180 105.014 108.800 -1.009 0.000 2.179 51 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.260 51 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.260 51 G C 0.332 175.128 174.900 -0.174 0.000 0.977 51 G CA 0.540 45.369 45.100 -0.451 0.000 0.641 51 G HN 1.661 nan 8.290 nan 0.000 0.533 52 V N 2.175 121.981 119.914 -0.180 0.000 2.370 52 V HA 0.482 4.601 4.120 -0.001 0.000 0.279 52 V C -1.776 174.269 176.094 -0.081 0.000 1.029 52 V CA -1.728 60.518 62.300 -0.090 0.000 0.870 52 V CB 1.732 33.517 31.823 -0.064 0.000 0.984 52 V HN 0.097 nan 8.190 nan 0.000 0.451 53 P HA 0.210 nan 4.420 nan 0.000 0.271 53 P C -0.770 176.511 177.300 -0.032 0.000 1.216 53 P CA -0.079 62.996 63.100 -0.041 0.000 0.776 53 P CB 0.749 32.433 31.700 -0.026 0.000 0.881 54 V N 3.134 123.031 119.914 -0.028 0.000 2.289 54 V HA 0.154 4.273 4.120 -0.001 0.000 0.272 54 V C 1.317 177.403 176.094 -0.013 0.000 1.026 54 V CA -0.118 62.170 62.300 -0.019 0.000 0.807 54 V CB 0.738 32.550 31.823 -0.019 0.000 1.044 54 V HN 0.525 nan 8.190 nan 0.000 0.443 55 E N 2.566 122.759 120.200 -0.011 0.000 2.409 55 E HA -0.143 4.206 4.350 -0.001 0.000 0.198 55 E C 1.791 178.387 176.600 -0.007 0.000 1.024 55 E CA 1.487 57.882 56.400 -0.008 0.000 0.861 55 E CB 0.291 29.986 29.700 -0.008 0.000 0.788 55 E HN 0.877 nan 8.360 nan 0.000 0.521 56 T N -2.066 112.483 114.554 -0.008 0.000 3.144 56 T HA 0.281 4.630 4.350 -0.001 0.000 0.249 56 T C 0.483 175.178 174.700 -0.008 0.000 1.089 56 T CA -0.206 61.889 62.100 -0.009 0.000 0.989 56 T CB -0.072 68.791 68.868 -0.009 0.000 0.992 56 T HN -0.047 nan 8.240 nan 0.000 0.540 57 I N 0.942 121.510 120.570 -0.002 0.000 2.619 57 I HA 0.409 4.578 4.170 -0.001 0.000 0.292 57 I C -0.524 175.606 176.117 0.022 0.000 1.100 57 I CA -0.895 60.409 61.300 0.006 0.000 1.043 57 I CB 2.618 40.623 38.000 0.009 0.000 1.239 57 I HN -0.028 nan 8.210 nan 0.000 0.420 58 S N 3.660 119.388 115.700 0.046 0.000 2.617 58 S HA 0.668 5.137 4.470 -0.001 0.000 0.283 58 S C -0.714 174.003 174.600 0.195 0.000 1.189 58 S CA -0.678 57.594 58.200 0.120 0.000 1.036 58 S CB 2.344 65.627 63.200 0.138 0.000 1.014 58 S HN 0.398 nan 8.310 nan 0.000 0.522 59 V N 2.741 122.747 119.914 0.154 0.000 2.656 59 V HA 0.511 4.630 4.120 -0.001 0.000 0.307 59 V C -1.316 174.621 176.094 -0.261 0.000 1.051 59 V CA -0.977 61.324 62.300 0.001 0.000 0.893 59 V CB 1.785 33.551 31.823 -0.095 0.000 0.999 59 V HN 0.745 nan 8.190 nan 0.000 0.426 60 L N 7.080 127.954 121.223 -0.581 0.000 2.295 60 L HA 0.708 5.047 4.340 -0.001 0.000 0.288 60 L C 0.032 176.454 176.870 -0.748 0.000 1.079 60 L CA 0.792 55.062 54.840 -0.950 0.000 0.830 60 L CB 0.383 41.781 42.059 -1.102 0.000 1.200 60 L HN 0.903 nan 8.230 nan 0.000 0.438 61 S N 1.658 116.948 115.700 -0.682 0.000 2.550 61 S HA 0.412 4.881 4.470 -0.001 0.000 0.270 61 S C 0.745 175.057 174.600 -0.480 0.000 1.145 61 S CA -0.561 57.138 58.200 -0.835 0.000 0.852 61 S CB 0.903 63.539 63.200 -0.940 0.000 1.119 61 S HN 0.703 nan 8.310 nan 0.000 0.465 62 H N 1.351 120.301 119.070 -0.200 0.000 2.276 62 H HA 0.023 4.579 4.556 0.000 0.000 0.301 62 H C 1.317 176.605 175.328 -0.068 0.000 1.073 62 H CA 1.245 57.232 56.048 -0.101 0.000 1.311 62 H CB -0.837 28.891 29.762 -0.057 0.000 1.379 62 H HN 0.762 nan 8.280 nan 0.000 0.494 63 S N 1.551 117.442 115.700 0.319 0.000 2.566 63 S HA -0.051 4.419 4.470 -0.001 0.000 0.277 63 S C 1.089 175.730 174.600 0.069 0.000 1.150 63 S CA -0.097 58.234 58.200 0.219 0.000 1.032 63 S CB 0.844 64.277 63.200 0.389 0.000 1.157 63 S HN 0.516 nan 8.310 nan 0.000 0.507 64 D N -0.794 119.664 120.400 0.096 0.000 2.351 64 D HA 0.095 4.734 4.640 -0.001 0.000 0.216 64 D C 1.341 177.632 176.300 -0.016 0.000 0.968 64 D CA 0.977 54.993 54.000 0.027 0.000 0.899 64 D CB -1.172 39.652 40.800 0.041 0.000 0.907 64 D HN 1.292 nan 8.370 nan 0.000 0.514 65 G N 0.274 109.087 108.800 0.021 0.000 2.147 65 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.244 65 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.244 65 G C -0.279 174.709 174.900 0.147 0.000 1.005 65 G CA 0.092 45.115 45.100 -0.129 0.000 0.713 65 G HN 0.514 nan 8.290 nan 0.000 0.515 66 D N 0.583 121.121 120.400 0.231 0.000 2.367 66 D HA 0.309 4.948 4.640 -0.001 0.000 0.255 66 D C 1.807 178.263 176.300 0.261 0.000 1.300 66 D CA 0.142 54.225 54.000 0.138 0.000 0.959 66 D CB 0.948 41.735 40.800 -0.023 0.000 1.064 66 D HN 0.069 nan 8.370 nan 0.000 0.509 67 V N 5.114 125.093 119.914 0.108 0.000 2.490 67 V HA -0.239 3.880 4.120 -0.001 0.000 0.250 67 V C 2.363 178.473 176.094 0.026 0.000 1.061 67 V CA 1.198 63.501 62.300 0.005 0.000 1.064 67 V CB -0.252 31.512 31.823 -0.098 0.000 0.670 67 V HN 0.615 nan 8.190 nan 0.000 0.461 68 I N -1.267 119.322 120.570 0.030 0.000 2.193 68 I HA -0.153 4.016 4.170 -0.001 0.000 0.240 68 I C 2.347 178.611 176.117 0.245 0.000 1.084 68 I CA 1.444 62.796 61.300 0.087 0.000 1.365 68 I CB -0.429 37.602 38.000 0.051 0.000 1.064 68 I HN 0.200 nan 8.210 nan 0.000 0.410 69 F N 0.974 120.929 119.950 0.009 0.000 2.186 69 F HA -0.170 4.358 4.527 0.001 0.000 0.299 69 F C 2.617 178.369 175.800 -0.080 0.000 1.090 69 F CA 1.343 59.313 58.000 -0.050 0.000 1.307 69 F CB -1.510 37.433 39.000 -0.094 0.000 1.019 69 F HN 0.148 nan 8.300 nan 0.000 0.489 70 H N -0.631 118.549 119.070 0.185 0.000 2.321 70 H HA -0.048 4.507 4.556 -0.001 0.000 0.300 70 H C 2.292 177.640 175.328 0.033 0.000 1.087 70 H CA 1.788 57.889 56.048 0.087 0.000 1.319 70 H CB -0.265 29.528 29.762 0.052 0.000 1.379 70 H HN 0.163 nan 8.280 nan 0.000 0.501 71 A N 0.291 123.184 122.820 0.121 0.000 1.968 71 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 71 A C 2.193 179.816 177.584 0.063 0.000 1.169 71 A CA 1.080 53.142 52.037 0.043 0.000 0.638 71 A CB -0.503 18.476 19.000 -0.035 0.000 0.812 71 A HN 0.338 nan 8.150 nan 0.000 0.446 72 L N -0.174 121.098 121.223 0.081 0.000 2.027 72 L HA -0.062 4.277 4.340 -0.001 0.000 0.206 72 L C 2.324 179.208 176.870 0.024 0.000 1.074 72 L CA 1.791 56.666 54.840 0.058 0.000 0.745 72 L CB -0.648 41.454 42.059 0.071 0.000 0.898 72 L HN 0.119 nan 8.230 nan 0.000 0.433 73 V N 0.200 120.122 119.914 0.013 0.000 2.324 73 V HA -0.330 3.789 4.120 -0.001 0.000 0.250 73 V C 2.286 178.391 176.094 0.019 0.000 1.060 73 V CA 2.109 64.406 62.300 -0.004 0.000 1.042 73 V CB -0.779 31.031 31.823 -0.022 0.000 0.650 73 V HN 0.487 nan 8.190 nan 0.000 0.450 74 D N -0.058 120.365 120.400 0.040 0.000 2.144 74 D HA -0.083 4.556 4.640 -0.001 0.000 0.200 74 D C 2.222 178.541 176.300 0.031 0.000 0.978 74 D CA 1.481 55.506 54.000 0.041 0.000 0.833 74 D CB -0.347 40.487 40.800 0.057 0.000 0.961 74 D HN 0.435 nan 8.370 nan 0.000 0.470 75 A N 0.598 123.439 122.820 0.035 0.000 1.883 75 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 75 A C 2.360 179.942 177.584 -0.003 0.000 1.186 75 A CA 1.152 53.205 52.037 0.027 0.000 0.624 75 A CB -0.829 18.195 19.000 0.040 0.000 0.822 75 A HN 0.229 nan 8.150 nan 0.000 0.444 76 L N -0.560 120.658 121.223 -0.008 0.000 2.027 76 L HA -0.163 4.176 4.340 -0.001 0.000 0.206 76 L C 2.586 179.432 176.870 -0.039 0.000 1.074 76 L CA 1.105 55.928 54.840 -0.029 0.000 0.745 76 L CB -0.706 41.342 42.059 -0.018 0.000 0.898 76 L HN 0.371 nan 8.230 nan 0.000 0.433 77 L N -0.203 121.011 121.223 -0.016 0.000 2.012 77 L HA -0.148 4.191 4.340 -0.001 0.000 0.210 77 L C 2.760 179.613 176.870 -0.029 0.000 1.073 77 L CA 1.522 56.353 54.840 -0.014 0.000 0.748 77 L CB -1.571 40.491 42.059 0.004 0.000 0.891 77 L HN 0.344 nan 8.230 nan 0.000 0.431 78 G N 0.130 108.918 108.800 -0.019 0.000 2.469 78 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.220 78 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.220 78 G C 1.603 176.469 174.900 -0.057 0.000 1.136 78 G CA 0.841 45.928 45.100 -0.022 0.000 0.759 78 G HN 0.509 nan 8.290 nan 0.000 0.562 79 G N 0.252 109.000 108.800 -0.087 0.000 2.462 79 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.220 79 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.220 79 G C 1.634 176.371 174.900 -0.272 0.000 1.121 79 G CA 0.751 45.753 45.100 -0.164 0.000 0.758 79 G HN 0.473 nan 8.290 nan 0.000 0.559 80 M N 0.468 119.941 119.600 -0.212 0.000 2.383 80 M HA 0.175 4.655 4.480 -0.001 0.000 0.247 80 M C 1.102 177.372 176.300 -0.050 0.000 1.117 80 M CA -0.031 55.154 55.300 -0.192 0.000 0.995 80 M CB 0.595 33.139 32.600 -0.093 0.000 1.480 80 M HN 0.098 nan 8.290 nan 0.000 0.485 81 S N 0.284 115.956 115.700 -0.047 0.000 3.521 81 S HA -0.162 4.308 4.470 -0.001 0.000 0.362 81 S C 0.295 174.895 174.600 0.001 0.000 1.044 81 S CA 0.353 58.545 58.200 -0.012 0.000 1.091 81 S CB -2.371 60.829 63.200 0.001 0.000 0.908 81 S HN 0.636 nan 8.310 nan 0.000 0.473 82 C N 1.227 120.526 119.300 -0.001 0.000 2.365 82 C HA 0.678 5.137 4.460 -0.001 0.000 0.374 82 C C 1.747 176.739 174.990 0.003 0.000 1.318 82 C CA -0.806 58.215 59.018 0.005 0.000 2.239 82 C CB 0.968 28.714 27.740 0.010 0.000 2.144 82 C HN 0.654 nan 8.230 nan 0.000 0.581 100 N N 2.444 121.186 118.700 0.070 0.000 2.416 100 N HA 0.031 4.770 4.740 -0.001 0.000 0.271 100 N C 0.767 176.320 175.510 0.071 0.000 1.245 100 N CA 0.577 53.667 53.050 0.066 0.000 0.940 100 N CB 0.825 39.338 38.487 0.044 0.000 1.175 100 N HN 0.537 nan 8.380 nan 0.000 0.483 101 S N 3.353 119.116 115.700 0.105 0.000 2.603 101 S HA -0.081 4.389 4.470 -0.001 0.000 0.220 101 S C 1.682 176.358 174.600 0.127 0.000 0.967 101 S CA -0.316 57.922 58.200 0.064 0.000 0.920 101 S CB 0.047 63.170 63.200 -0.130 0.000 0.773 101 S HN 0.577 nan 8.310 nan 0.000 0.529 102 L N 2.402 123.744 121.223 0.198 0.000 2.083 102 L HA 0.002 4.341 4.340 -0.001 0.000 0.209 102 L C 2.298 179.067 176.870 -0.168 0.000 1.083 102 L CA 1.491 56.332 54.840 0.002 0.000 0.752 102 L CB -1.209 40.918 42.059 0.113 0.000 0.899 102 L HN 0.269 nan 8.230 nan 0.000 0.433 103 S N -1.367 114.247 115.700 -0.142 0.000 2.359 103 S HA -0.217 4.252 4.470 -0.001 0.000 0.224 103 S C 2.001 176.369 174.600 -0.386 0.000 1.035 103 S CA 1.702 59.719 58.200 -0.306 0.000 1.018 103 S CB -0.717 62.389 63.200 -0.157 0.000 0.876 103 S HN 0.492 nan 8.310 nan 0.000 0.448 104 F N 0.445 120.337 119.950 -0.096 0.000 2.171 104 F HA -0.028 4.499 4.527 -0.001 0.000 0.300 104 F C 2.262 178.019 175.800 -0.072 0.000 1.090 104 F CA 0.855 58.878 58.000 0.037 0.000 1.293 104 F CB -0.868 38.130 39.000 -0.003 0.000 1.013 104 F HN 0.249 nan 8.300 nan 0.000 0.486 105 L N -0.097 120.995 121.223 -0.218 0.000 2.109 105 L HA -0.055 4.284 4.340 -0.001 0.000 0.207 105 L C 2.350 179.081 176.870 -0.231 0.000 1.086 105 L CA 1.718 56.385 54.840 -0.289 0.000 0.760 105 L CB -0.818 40.882 42.059 -0.598 0.000 0.910 105 L HN 0.008 nan 8.230 nan 0.000 0.437 106 R N -2.109 118.224 120.500 -0.278 0.000 2.096 106 R HA -0.180 4.159 4.340 -0.001 0.000 0.235 106 R C 2.178 178.378 176.300 -0.167 0.000 1.127 106 R CA 1.648 57.598 56.100 -0.250 0.000 0.968 106 R CB -0.528 29.579 30.300 -0.321 0.000 0.861 106 R HN 0.312 nan 8.270 nan 0.000 0.440 107 Y N 0.557 120.823 120.300 -0.056 0.000 2.181 107 Y HA -0.124 4.429 4.550 0.006 0.000 0.288 107 Y C 2.538 178.426 175.900 -0.019 0.000 1.146 107 Y CA 0.746 58.828 58.100 -0.030 0.000 1.164 107 Y CB -0.862 37.582 38.460 -0.026 0.000 0.982 107 Y HN 0.092 nan 8.280 nan 0.000 0.515 108 A N 0.376 123.269 122.820 0.122 0.000 1.908 108 A HA -0.282 4.037 4.320 -0.001 0.000 0.218 108 A C 2.387 180.003 177.584 0.052 0.000 1.181 108 A CA 2.034 54.107 52.037 0.061 0.000 0.627 108 A CB -0.859 18.144 19.000 0.004 0.000 0.818 108 A HN 0.444 nan 8.150 nan 0.000 0.445 109 R N -0.420 120.090 120.500 0.017 0.000 2.103 109 R HA -0.150 4.190 4.340 -0.001 0.000 0.242 109 R C 1.953 178.301 176.300 0.079 0.000 1.142 109 R CA 1.922 58.036 56.100 0.024 0.000 0.960 109 R CB -0.398 29.885 30.300 -0.029 0.000 0.858 109 R HN 0.551 nan 8.270 nan 0.000 0.439 110 L N 0.137 121.416 121.223 0.092 0.000 2.095 110 L HA -0.138 4.202 4.340 -0.001 0.000 0.204 110 L C 2.437 179.421 176.870 0.190 0.000 1.080 110 L CA 0.377 55.300 54.840 0.138 0.000 0.759 110 L CB -0.398 41.737 42.059 0.126 0.000 0.914 110 L HN 0.237 nan 8.230 nan 0.000 0.439 111 L N 0.026 121.337 121.223 0.146 0.000 2.012 111 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 111 L C 2.383 179.336 176.870 0.139 0.000 1.073 111 L CA 1.752 56.666 54.840 0.124 0.000 0.748 111 L CB -0.424 41.690 42.059 0.091 0.000 0.891 111 L HN 0.089 nan 8.230 nan 0.000 0.431 112 L N -1.907 119.404 121.223 0.146 0.000 1.990 112 L HA -0.315 4.024 4.340 -0.001 0.000 0.213 112 L C 2.512 179.487 176.870 0.175 0.000 1.072 112 L CA 2.090 57.036 54.840 0.177 0.000 0.755 112 L CB -0.972 41.172 42.059 0.143 0.000 0.889 112 L HN 0.382 nan 8.230 nan 0.000 0.432 113 Y N 0.839 121.174 120.300 0.058 0.000 2.128 113 Y HA -0.288 4.256 4.550 -0.009 0.000 0.284 113 Y C 2.586 178.499 175.900 0.021 0.000 1.154 113 Y CA 1.617 59.736 58.100 0.032 0.000 1.149 113 Y CB -0.061 38.412 38.460 0.021 0.000 0.976 113 Y HN -0.033 nan 8.280 nan 0.000 0.505 114 K N 0.554 120.998 120.400 0.075 0.000 2.103 114 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 114 K C 1.820 178.356 176.600 -0.107 0.000 1.048 114 K CA 1.657 57.917 56.287 -0.045 0.000 0.930 114 K CB -0.331 32.215 32.500 0.077 0.000 0.716 114 K HN 0.487 nan 8.250 nan 0.000 0.444 115 R N 0.530 121.012 120.500 -0.031 0.000 2.317 115 R HA 0.087 4.426 4.340 -0.001 0.000 0.208 115 R C 0.122 176.299 176.300 -0.205 0.000 0.914 115 R CA -0.135 55.947 56.100 -0.030 0.000 1.060 115 R CB -0.069 30.328 30.300 0.162 0.000 1.015 115 R HN 0.204 nan 8.270 nan 0.000 0.498 116 N N -0.090 118.468 118.700 -0.236 0.000 2.815 116 N HA -0.195 4.544 4.740 -0.001 0.000 0.248 116 N C -1.535 173.745 175.510 -0.383 0.000 1.110 116 N CA 0.828 53.685 53.050 -0.321 0.000 0.699 116 N CB -1.088 37.188 38.487 -0.352 0.000 1.040 116 N HN 0.252 nan 8.380 nan 0.000 0.555 117 Y N -0.135 120.147 120.300 -0.032 0.000 2.429 117 Y HA 0.678 5.226 4.550 -0.004 0.000 0.342 117 Y C 0.601 176.507 175.900 0.010 0.000 1.004 117 Y CA -0.433 57.663 58.100 -0.008 0.000 1.075 117 Y CB 1.828 40.288 38.460 0.000 0.000 1.214 117 Y HN 0.157 nan 8.280 nan 0.000 0.455 118 A N 3.080 126.021 122.820 0.202 0.000 2.337 118 A HA 0.717 5.036 4.320 -0.001 0.000 0.331 118 A C -0.903 176.749 177.584 0.113 0.000 1.137 118 A CA -0.810 51.304 52.037 0.128 0.000 0.807 118 A CB 0.590 19.641 19.000 0.085 0.000 1.250 118 A HN 0.765 nan 8.150 nan 0.000 0.468 119 I N 2.047 122.660 120.570 0.073 0.000 2.452 119 I HA 0.205 4.375 4.170 -0.001 0.000 0.287 119 I C 1.485 177.627 176.117 0.041 0.000 1.079 119 I CA -0.019 61.308 61.300 0.045 0.000 1.387 119 I CB 1.410 39.428 38.000 0.030 0.000 1.404 119 I HN 0.834 nan 8.210 nan 0.000 0.522 120 A N 6.456 129.298 122.820 0.037 0.000 1.832 120 A HA -0.059 4.261 4.320 -0.001 0.000 0.214 120 A C 0.774 178.372 177.584 0.024 0.000 1.200 120 A CA 1.522 53.577 52.037 0.030 0.000 0.610 120 A CB -0.180 18.837 19.000 0.028 0.000 0.842 120 A HN 0.867 nan 8.150 nan 0.000 0.444 121 N N -2.203 116.510 118.700 0.021 0.000 3.046 121 N HA 0.416 5.155 4.740 -0.001 0.000 0.243 121 N C -1.284 174.238 175.510 0.021 0.000 1.452 121 N CA 0.202 53.265 53.050 0.021 0.000 0.882 121 N CB 1.367 39.867 38.487 0.021 0.000 1.425 121 N HN 0.759 nan 8.380 nan 0.000 0.517 122 V N -2.717 117.212 119.914 0.025 0.000 2.876 122 V HA 0.731 4.850 4.120 -0.001 0.000 0.312 122 V C -1.371 174.747 176.094 0.039 0.000 1.085 122 V CA -0.629 61.689 62.300 0.031 0.000 0.945 122 V CB 1.833 33.675 31.823 0.030 0.000 1.017 122 V HN 0.833 nan 8.190 nan 0.000 0.428 123 D N 2.569 122.998 120.400 0.048 0.000 2.757 123 D HA 0.646 5.285 4.640 -0.001 0.000 0.249 123 D C -1.226 175.118 176.300 0.073 0.000 1.168 123 D CA -0.213 53.819 54.000 0.053 0.000 0.870 123 D CB 1.908 42.734 40.800 0.044 0.000 1.411 123 D HN 0.707 nan 8.370 nan 0.000 0.525 124 I N 3.778 124.395 120.570 0.078 0.000 2.509 124 I HA 0.455 4.625 4.170 -0.001 0.000 0.293 124 I C -0.259 175.919 176.117 0.102 0.000 1.020 124 I CA -0.721 60.637 61.300 0.098 0.000 1.088 124 I CB 2.139 40.194 38.000 0.092 0.000 1.267 124 I HN 0.255 nan 8.210 nan 0.000 0.430 125 I N 6.141 126.796 120.570 0.140 0.000 2.418 125 I HA 0.388 4.557 4.170 -0.001 0.000 0.287 125 I C -0.674 175.538 176.117 0.159 0.000 1.008 125 I CA -0.939 60.447 61.300 0.144 0.000 1.104 125 I CB 1.928 40.023 38.000 0.158 0.000 1.264 125 I HN 0.139 nan 8.210 nan 0.000 0.438 126 V N 7.271 127.251 119.914 0.110 0.000 2.383 126 V HA 0.381 4.500 4.120 -0.001 0.000 0.275 126 V C 0.158 176.319 176.094 0.112 0.000 1.036 126 V CA -0.348 62.005 62.300 0.088 0.000 0.889 126 V CB 1.452 33.304 31.823 0.048 0.000 0.985 126 V HN 0.475 nan 8.190 nan 0.000 0.459 127 I N 4.869 125.521 120.570 0.137 0.000 2.328 127 I HA 0.731 4.900 4.170 -0.001 0.000 0.287 127 I C 0.216 176.392 176.117 0.098 0.000 1.012 127 I CA -0.051 61.342 61.300 0.156 0.000 1.195 127 I CB 1.193 39.346 38.000 0.255 0.000 1.350 127 I HN 0.718 nan 8.210 nan 0.000 0.464 128 A N 4.468 127.341 122.820 0.089 0.000 2.513 128 A HA 0.444 4.764 4.320 -0.001 0.000 0.296 128 A C 0.167 177.790 177.584 0.065 0.000 1.052 128 A CA -0.498 51.573 52.037 0.058 0.000 0.714 128 A CB 1.569 20.589 19.000 0.034 0.000 1.279 128 A HN 0.585 nan 8.150 nan 0.000 0.397 129 E N 0.467 120.704 120.200 0.062 0.000 2.051 129 E HA -0.016 4.333 4.350 -0.001 0.000 0.192 129 E C 0.790 177.411 176.600 0.036 0.000 0.991 129 E CA 2.481 58.914 56.400 0.054 0.000 0.799 129 E CB 0.057 29.788 29.700 0.051 0.000 0.748 129 E HN 1.323 nan 8.360 nan 0.000 0.449 130 V N -2.435 117.496 119.914 0.028 0.000 2.925 130 V HA 0.635 4.755 4.120 -0.001 0.000 0.311 130 V C -2.723 173.381 176.094 0.016 0.000 1.104 130 V CA -2.279 60.032 62.300 0.019 0.000 0.954 130 V CB 2.031 33.862 31.823 0.014 0.000 1.022 130 V HN -0.072 nan 8.190 nan 0.000 0.427 131 P HA 0.393 nan 4.420 nan 0.000 0.279 131 P C -1.021 176.287 177.300 0.012 0.000 1.252 131 P CA -0.431 62.674 63.100 0.008 0.000 0.811 131 P CB 0.926 32.626 31.700 0.000 0.000 1.035 132 K N 1.407 121.814 120.400 0.012 0.000 2.489 132 K HA 0.054 4.373 4.320 -0.001 0.000 0.278 132 K C 1.218 177.825 176.600 0.012 0.000 1.000 132 K CA 0.184 56.479 56.287 0.014 0.000 1.012 132 K CB -0.319 32.188 32.500 0.011 0.000 0.903 132 K HN 0.308 nan 8.250 nan 0.000 0.485 133 I N 0.996 121.576 120.570 0.016 0.000 2.703 133 I HA -0.097 4.072 4.170 -0.001 0.000 0.259 133 I C 1.908 178.033 176.117 0.014 0.000 1.151 133 I CA 0.855 62.164 61.300 0.015 0.000 1.470 133 I CB -0.810 37.204 38.000 0.023 0.000 1.112 133 I HN 0.563 nan 8.210 nan 0.000 0.437 134 S N 1.526 117.235 115.700 0.015 0.000 2.368 134 S HA -0.130 4.339 4.470 -0.001 0.000 0.226 134 S C -0.199 174.408 174.600 0.011 0.000 1.044 134 S CA 1.957 60.166 58.200 0.014 0.000 1.062 134 S CB -1.041 62.167 63.200 0.013 0.000 0.931 134 S HN 0.250 nan 8.310 nan 0.000 0.440 135 P HA -0.050 nan 4.420 nan 0.000 0.216 135 P C 1.254 178.557 177.300 0.005 0.000 1.150 135 P CA 1.053 64.157 63.100 0.006 0.000 0.837 135 P CB -0.274 31.428 31.700 0.004 0.000 0.786 136 I N -4.697 115.876 120.570 0.004 0.000 3.928 136 I HA 0.284 4.454 4.170 -0.001 0.000 0.335 136 I C 2.201 178.323 176.117 0.008 0.000 1.325 136 I CA -0.144 61.158 61.300 0.002 0.000 1.107 136 I CB -0.170 37.826 38.000 -0.007 0.000 1.014 136 I HN -0.248 nan 8.210 nan 0.000 0.400 137 R N 2.186 122.694 120.500 0.013 0.000 2.070 137 R HA -0.159 4.180 4.340 -0.001 0.000 0.233 137 R C 1.870 178.184 176.300 0.023 0.000 1.137 137 R CA 2.106 58.218 56.100 0.019 0.000 0.945 137 R CB -0.148 30.165 30.300 0.020 0.000 0.845 137 R HN 0.486 nan 8.270 nan 0.000 0.430 138 E N 0.099 120.310 120.200 0.020 0.000 2.118 138 E HA -0.245 4.104 4.350 -0.001 0.000 0.195 138 E C 1.952 178.567 176.600 0.025 0.000 0.992 138 E CA 1.504 57.917 56.400 0.021 0.000 0.804 138 E CB -0.047 29.663 29.700 0.016 0.000 0.741 138 E HN 0.469 nan 8.360 nan 0.000 0.458 139 E N 0.525 120.738 120.200 0.022 0.000 2.072 139 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 139 E C 2.104 178.728 176.600 0.040 0.000 0.985 139 E CA 0.750 57.165 56.400 0.025 0.000 0.801 139 E CB 0.037 29.746 29.700 0.014 0.000 0.750 139 E HN 0.227 nan 8.360 nan 0.000 0.452 140 I N 0.359 120.951 120.570 0.038 0.000 2.179 140 I HA -0.254 3.916 4.170 -0.001 0.000 0.242 140 I C 2.393 178.569 176.117 0.097 0.000 1.088 140 I CA 0.655 61.993 61.300 0.063 0.000 1.357 140 I CB -0.221 37.801 38.000 0.038 0.000 1.051 140 I HN 0.050 nan 8.210 nan 0.000 0.409 141 V N 0.887 120.842 119.914 0.068 0.000 2.332 141 V HA -0.301 3.818 4.120 -0.001 0.000 0.248 141 V C 2.606 178.733 176.094 0.055 0.000 1.055 141 V CA 1.893 64.230 62.300 0.061 0.000 1.038 141 V CB -0.759 31.090 31.823 0.043 0.000 0.651 141 V HN 0.372 nan 8.190 nan 0.000 0.450 142 R N -0.001 120.528 120.500 0.049 0.000 2.081 142 R HA -0.145 4.194 4.340 -0.001 0.000 0.235 142 R C 2.256 178.588 176.300 0.053 0.000 1.131 142 R CA 1.693 57.818 56.100 0.041 0.000 0.960 142 R CB -0.414 29.905 30.300 0.032 0.000 0.856 142 R HN 0.537 nan 8.270 nan 0.000 0.436 143 N N 0.660 119.414 118.700 0.089 0.000 2.149 143 N HA -0.146 4.593 4.740 -0.001 0.000 0.188 143 N C 1.785 177.355 175.510 0.101 0.000 1.019 143 N CA 1.270 54.402 53.050 0.137 0.000 0.857 143 N CB -0.167 38.475 38.487 0.258 0.000 0.997 143 N HN 0.230 nan 8.380 nan 0.000 0.426 144 I N 0.417 121.052 120.570 0.108 0.000 2.193 144 I HA -0.174 3.995 4.170 -0.001 0.000 0.240 144 I C 2.125 178.230 176.117 -0.021 0.000 1.084 144 I CA 0.574 61.883 61.300 0.015 0.000 1.365 144 I CB -0.341 37.703 38.000 0.073 0.000 1.064 144 I HN -0.020 nan 8.210 nan 0.000 0.410 145 S N 0.386 116.091 115.700 0.008 0.000 2.401 145 S HA -0.319 4.150 4.470 -0.001 0.000 0.236 145 S C 2.211 176.801 174.600 -0.017 0.000 1.058 145 S CA 2.226 60.425 58.200 -0.001 0.000 1.151 145 S CB -0.633 62.572 63.200 0.010 0.000 1.049 145 S HN 0.409 nan 8.310 nan 0.000 0.432 146 S N 0.872 116.564 115.700 -0.013 0.000 2.369 146 S HA -0.210 4.259 4.470 -0.001 0.000 0.225 146 S C 2.113 176.683 174.600 -0.050 0.000 1.043 146 S CA 1.479 59.665 58.200 -0.024 0.000 1.074 146 S CB -0.598 62.595 63.200 -0.012 0.000 0.962 146 S HN 0.612 nan 8.310 nan 0.000 0.433 147 A N 0.111 122.883 122.820 -0.080 0.000 2.015 147 A HA 0.135 4.455 4.320 -0.001 0.000 0.219 147 A C 1.918 179.428 177.584 -0.123 0.000 1.163 147 A CA 1.033 52.992 52.037 -0.130 0.000 0.646 147 A CB -0.353 18.512 19.000 -0.226 0.000 0.806 147 A HN 0.550 nan 8.150 nan 0.000 0.448 148 L N -1.580 119.585 121.223 -0.097 0.000 2.616 148 L HA 0.273 4.612 4.340 -0.001 0.000 0.229 148 L C 1.392 178.242 176.870 -0.034 0.000 1.110 148 L CA 0.444 55.243 54.840 -0.067 0.000 0.884 148 L CB 0.073 42.095 42.059 -0.061 0.000 1.115 148 L HN 0.504 nan 8.230 nan 0.000 0.481 149 G N 2.072 110.852 108.800 -0.033 0.000 2.256 149 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.272 149 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.272 149 G C 0.029 174.926 174.900 -0.004 0.000 1.076 149 G CA 0.643 45.731 45.100 -0.019 0.000 0.882 149 G HN 0.452 nan 8.290 nan 0.000 0.497 150 I N -3.318 117.249 120.570 -0.004 0.000 3.206 150 I HA 0.889 5.059 4.170 -0.001 0.000 0.313 150 I C 0.408 176.528 176.117 0.005 0.000 1.103 150 I CA -1.014 60.289 61.300 0.005 0.000 0.985 150 I CB 1.947 39.952 38.000 0.008 0.000 1.240 150 I HN 0.147 nan 8.210 nan 0.000 0.464 151 S N 0.664 116.370 115.700 0.009 0.000 2.652 151 S HA 0.297 4.766 4.470 -0.001 0.000 0.270 151 S C 0.598 175.206 174.600 0.013 0.000 1.243 151 S CA -0.692 57.514 58.200 0.010 0.000 0.999 151 S CB 1.491 64.697 63.200 0.011 0.000 0.973 151 S HN 0.736 nan 8.310 nan 0.000 0.544 152 E N 1.199 121.408 120.200 0.014 0.000 2.160 152 E HA -0.155 4.194 4.350 -0.001 0.000 0.195 152 E C 1.926 178.537 176.600 0.019 0.000 0.991 152 E CA 1.390 57.801 56.400 0.018 0.000 0.810 152 E CB -0.239 29.471 29.700 0.017 0.000 0.742 152 E HN 0.793 nan 8.360 nan 0.000 0.466 153 S N 0.336 116.046 115.700 0.016 0.000 2.555 153 S HA -0.112 4.357 4.470 -0.001 0.000 0.230 153 S C 1.621 176.232 174.600 0.018 0.000 0.978 153 S CA 0.591 58.801 58.200 0.016 0.000 0.934 153 S CB 0.043 63.252 63.200 0.014 0.000 0.766 153 S HN 0.221 nan 8.310 nan 0.000 0.533 154 Q N 0.376 120.187 119.800 0.018 0.000 2.319 154 Q HA 0.294 4.633 4.340 -0.001 0.000 0.202 154 Q C -0.747 175.266 176.000 0.022 0.000 0.896 154 Q CA -0.010 55.805 55.803 0.020 0.000 0.942 154 Q CB 0.821 29.570 28.738 0.018 0.000 1.083 154 Q HN 0.422 nan 8.270 nan 0.000 0.510 155 V N 0.684 120.613 119.914 0.025 0.000 2.487 155 V HA 0.376 4.495 4.120 -0.001 0.000 0.298 155 V C -0.364 175.750 176.094 0.034 0.000 1.028 155 V CA -0.640 61.679 62.300 0.032 0.000 0.860 155 V CB 1.916 33.760 31.823 0.035 0.000 0.991 155 V HN -0.053 nan 8.190 nan 0.000 0.427 156 S N 5.099 120.822 115.700 0.038 0.000 2.500 156 S HA 0.854 5.323 4.470 -0.001 0.000 0.301 156 S C -0.992 173.636 174.600 0.047 0.000 1.092 156 S CA -0.518 57.705 58.200 0.038 0.000 1.030 156 S CB 1.903 65.123 63.200 0.034 0.000 1.031 156 S HN 0.610 nan 8.310 nan 0.000 0.483 157 L N 2.916 124.166 121.223 0.045 0.000 2.455 157 L HA 0.852 5.191 4.340 -0.001 0.000 0.264 157 L C -1.258 175.639 176.870 0.044 0.000 0.968 157 L CA -0.350 54.520 54.840 0.051 0.000 0.827 157 L CB 1.838 43.928 42.059 0.052 0.000 1.317 157 L HN 0.629 nan 8.230 nan 0.000 0.407 158 K N 2.444 122.874 120.400 0.050 0.000 2.525 158 K HA 0.826 5.146 4.320 -0.001 0.000 0.254 158 K C -0.966 175.665 176.600 0.052 0.000 0.934 158 K CA -0.129 56.185 56.287 0.045 0.000 0.802 158 K CB 2.119 34.644 32.500 0.042 0.000 1.295 158 K HN 0.825 nan 8.250 nan 0.000 0.433 159 G N 3.405 112.232 108.800 0.045 0.000 2.379 159 G HA2 0.575 4.534 3.960 -0.001 0.000 0.327 159 G HA3 0.575 4.534 3.960 -0.001 0.000 0.327 159 G C -1.137 173.793 174.900 0.050 0.000 1.145 159 G CA -0.534 44.595 45.100 0.049 0.000 0.905 159 G HN 0.319 nan 8.290 nan 0.000 0.466 160 K N 1.193 121.631 120.400 0.064 0.000 2.371 160 K HA 0.497 4.817 4.320 -0.001 0.000 0.251 160 K C 0.372 177.018 176.600 0.078 0.000 0.934 160 K CA -0.621 55.703 56.287 0.062 0.000 0.798 160 K CB 2.057 34.597 32.500 0.067 0.000 1.204 160 K HN 0.725 nan 8.250 nan 0.000 0.427 161 T N -1.939 112.655 114.554 0.065 0.000 2.816 161 T HA 0.137 4.486 4.350 -0.001 0.000 0.282 161 T C 0.781 175.558 174.700 0.128 0.000 0.993 161 T CA -0.166 61.985 62.100 0.085 0.000 0.994 161 T CB 0.703 69.606 68.868 0.058 0.000 1.025 161 T HN 0.572 nan 8.240 nan 0.000 0.529 162 H N 0.395 119.487 119.070 0.037 0.000 2.537 162 H HA 0.110 4.665 4.556 -0.001 0.000 0.295 162 H C 0.094 175.439 175.328 0.028 0.000 1.054 162 H CA 0.027 56.098 56.048 0.038 0.000 1.156 162 H CB -0.114 29.677 29.762 0.048 0.000 1.468 162 H HN 0.753 nan 8.280 nan 0.000 0.551 163 E N 0.805 121.018 120.200 0.023 0.000 2.440 163 E HA -0.299 4.050 4.350 -0.001 0.000 0.246 163 E C 0.302 176.917 176.600 0.026 0.000 1.165 163 E CA 0.888 57.285 56.400 -0.004 0.000 0.726 163 E CB -1.733 27.934 29.700 -0.055 0.000 1.271 163 E HN 0.771 nan 8.360 nan 0.000 0.397 164 Q N -2.740 117.100 119.800 0.067 0.000 2.452 164 Q HA -0.235 4.104 4.340 -0.001 0.000 0.248 164 Q C -0.184 175.869 176.000 0.089 0.000 0.874 164 Q CA 1.185 57.030 55.803 0.070 0.000 1.208 164 Q CB -1.290 27.473 28.738 0.041 0.000 1.569 164 Q HN 0.385 nan 8.270 nan 0.000 0.579 165 L N 0.084 121.395 121.223 0.147 0.000 2.309 165 L HA 0.702 5.042 4.340 -0.001 0.000 0.282 165 L C 1.161 178.178 176.870 0.246 0.000 1.036 165 L CA 0.538 55.480 54.840 0.172 0.000 0.806 165 L CB 1.618 43.755 42.059 0.130 0.000 1.220 165 L HN 0.260 nan 8.230 nan 0.000 0.429 166 G N 3.240 112.120 108.800 0.133 0.000 2.804 166 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.230 166 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.230 166 G C -2.080 172.838 174.900 0.030 0.000 1.386 166 G CA -0.474 44.673 45.100 0.079 0.000 0.875 166 G HN 0.522 nan 8.290 nan 0.000 0.557 167 P HA -0.122 nan 4.420 nan 0.000 0.216 167 P C 2.116 179.400 177.300 -0.027 0.000 1.154 167 P CA 2.035 65.130 63.100 -0.009 0.000 0.865 167 P CB -0.048 31.644 31.700 -0.013 0.000 0.789 168 V N -0.300 119.555 119.914 -0.098 0.000 2.307 168 V HA -0.135 3.985 4.120 -0.001 0.000 0.245 168 V C 2.652 178.745 176.094 -0.001 0.000 1.045 168 V CA 2.445 64.685 62.300 -0.100 0.000 1.024 168 V CB -1.914 29.756 31.823 -0.254 0.000 0.651 168 V HN 0.163 nan 8.190 nan 0.000 0.449 169 G N -0.656 108.180 108.800 0.060 0.000 2.442 169 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.219 169 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.219 169 G C 1.365 176.303 174.900 0.064 0.000 1.141 169 G CA 0.648 45.818 45.100 0.117 0.000 0.763 169 G HN 0.599 nan 8.290 nan 0.000 0.554 170 Q N -0.364 119.462 119.800 0.044 0.000 2.415 170 Q HA 0.227 4.566 4.340 -0.001 0.000 0.206 170 Q C 0.334 176.347 176.000 0.022 0.000 0.946 170 Q CA 0.095 55.916 55.803 0.030 0.000 0.951 170 Q CB 0.176 28.929 28.738 0.025 0.000 1.026 170 Q HN 0.436 nan 8.270 nan 0.000 0.510 171 K N -0.493 119.921 120.400 0.023 0.000 3.291 171 K HA -0.173 4.146 4.320 -0.001 0.000 0.290 171 K C 0.348 176.962 176.600 0.023 0.000 1.235 171 K CA 0.444 56.743 56.287 0.020 0.000 0.848 171 K CB -0.657 31.852 32.500 0.015 0.000 1.295 171 K HN -0.016 nan 8.250 nan 0.000 0.497 172 K N -0.698 119.716 120.400 0.024 0.000 2.361 172 K HA 0.303 4.623 4.320 -0.001 0.000 0.194 172 K C 0.458 177.083 176.600 0.043 0.000 1.032 172 K CA 0.993 57.303 56.287 0.038 0.000 1.048 172 K CB 0.987 33.506 32.500 0.031 0.000 0.842 172 K HN 0.397 nan 8.250 nan 0.000 0.526 173 A N 0.928 123.759 122.820 0.018 0.000 2.606 173 A HA 0.731 5.050 4.320 -0.001 0.000 0.293 173 A C -1.151 176.427 177.584 -0.010 0.000 1.082 173 A CA -0.899 51.140 52.037 0.003 0.000 0.685 173 A CB 1.166 20.154 19.000 -0.020 0.000 1.284 173 A HN 0.143 nan 8.150 nan 0.000 0.408 174 I N -1.797 118.760 120.570 -0.021 0.000 2.828 174 I HA 0.875 5.045 4.170 -0.001 0.000 0.302 174 I C -0.764 175.296 176.117 -0.095 0.000 1.101 174 I CA -0.757 60.523 61.300 -0.035 0.000 1.031 174 I CB 2.370 40.362 38.000 -0.014 0.000 1.231 174 I HN 0.776 nan 8.210 nan 0.000 0.427 175 E N 3.344 123.488 120.200 -0.092 0.000 2.433 175 E HA 0.698 5.047 4.350 -0.001 0.000 0.273 175 E C -1.720 174.782 176.600 -0.163 0.000 0.950 175 E CA -0.922 55.349 56.400 -0.215 0.000 0.796 175 E CB 2.725 32.341 29.700 -0.141 0.000 1.330 175 E HN 0.738 nan 8.360 nan 0.000 0.455 176 C N 1.167 120.260 119.300 -0.346 0.000 2.891 176 C HA 0.638 5.097 4.460 -0.001 0.000 0.342 176 C C -1.918 172.897 174.990 -0.291 0.000 1.126 176 C CA -0.586 58.334 59.018 -0.163 0.000 1.322 176 C CB 0.046 27.718 27.740 -0.114 0.000 1.763 176 C HN 0.699 nan 8.230 nan 0.000 0.491 177 F N 4.155 124.149 119.950 0.073 0.000 2.467 177 F HA 0.717 5.244 4.527 -0.001 0.000 0.336 177 F C 0.592 176.441 175.800 0.082 0.000 1.123 177 F CA -0.010 58.069 58.000 0.131 0.000 0.964 177 F CB 1.871 40.959 39.000 0.146 0.000 1.136 177 F HN 0.883 nan 8.300 nan 0.000 0.447 178 A N 3.284 126.234 122.820 0.217 0.000 2.386 178 A HA 0.816 5.135 4.320 -0.001 0.000 0.311 178 A C -1.146 176.519 177.584 0.135 0.000 1.068 178 A CA -0.719 51.406 52.037 0.147 0.000 0.743 178 A CB 1.242 20.301 19.000 0.098 0.000 1.258 178 A HN 0.669 nan 8.150 nan 0.000 0.429 179 N N -0.343 118.418 118.700 0.100 0.000 2.238 179 N HA 0.782 5.521 4.740 -0.001 0.000 0.302 179 N C -0.948 174.590 175.510 0.046 0.000 1.072 179 N CA 0.015 53.108 53.050 0.072 0.000 0.792 179 N CB 2.117 40.642 38.487 0.064 0.000 1.425 179 N HN 0.974 nan 8.380 nan 0.000 0.478 180 A N 1.144 123.980 122.820 0.027 0.000 2.449 180 A HA 0.700 5.019 4.320 -0.001 0.000 0.302 180 A C -1.642 175.941 177.584 -0.002 0.000 1.048 180 A CA -0.463 51.580 52.037 0.010 0.000 0.708 180 A CB 0.971 19.968 19.000 -0.004 0.000 1.274 180 A HN 0.513 nan 8.150 nan 0.000 0.410 181 L N 2.456 123.679 121.223 0.001 0.000 2.296 181 L HA 0.710 5.049 4.340 -0.001 0.000 0.286 181 L C -0.881 175.985 176.870 -0.007 0.000 1.023 181 L CA -0.236 54.601 54.840 -0.004 0.000 0.812 181 L CB 1.138 43.203 42.059 0.010 0.000 1.223 181 L HN 0.646 nan 8.230 nan 0.000 0.421 182 L N 5.572 126.778 121.223 -0.028 0.000 2.333 182 L HA 0.841 5.180 4.340 -0.001 0.000 0.269 182 L C -0.137 176.776 176.870 0.072 0.000 1.010 182 L CA -0.835 54.000 54.840 -0.007 0.000 0.818 182 L CB 1.671 43.638 42.059 -0.153 0.000 1.306 182 L HN 0.549 nan 8.230 nan 0.000 0.430 183 I N 1.002 121.661 120.570 0.150 0.000 2.447 183 I HA 0.535 4.705 4.170 -0.001 0.000 0.287 183 I C 0.298 176.546 176.117 0.219 0.000 1.023 183 I CA -0.953 60.443 61.300 0.160 0.000 1.083 183 I CB 1.565 39.616 38.000 0.084 0.000 1.245 183 I HN 0.632 nan 8.210 nan 0.000 0.434 184 R N 3.999 124.613 120.500 0.190 0.000 2.494 184 R HA 0.087 4.426 4.340 -0.001 0.000 0.291 184 R C 0.039 176.311 176.300 -0.046 0.000 0.953 184 R CA 0.316 56.392 56.100 -0.039 0.000 1.098 184 R CB 0.243 30.488 30.300 -0.092 0.000 0.911 184 R HN 0.789 nan 8.270 nan 0.000 0.407 185 K N 3.847 124.190 120.400 -0.096 0.000 2.350 185 K HA 0.024 4.343 4.320 -0.001 0.000 0.279 185 K C 0.534 177.086 176.600 -0.080 0.000 1.027 185 K CA 0.185 56.432 56.287 -0.067 0.000 0.969 185 K CB 0.625 33.081 32.500 -0.073 0.000 0.954 185 K HN 0.609 nan 8.250 nan 0.000 0.474 186 Q N 0.000 119.770 119.800 -0.049 0.000 2.315 186 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 186 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 186 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 186 Q HN 0.000 nan 8.270 nan 0.000 0.481