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 1snf_1_C DATA FIRST_RESID 2 DATA SEQUENCE STTLAIVRLD PGLPLPSRAH DGDAGVDLYS AEDVELAPGR RALVRTGVAV DATA SEQUENCE AVPFGMVGLV HPRSGLATRV GLSIVNSPGT IDAGYRGEIK VALINLDPAA DATA SEQUENCE PIVVHRGDRI AQLLVQRVEL VELVEVSSF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.604 174.600 0.006 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 T N 3.405 117.962 114.554 0.005 0.000 2.916 3 T HA 0.460 4.809 4.350 -0.002 0.000 0.303 3 T C -0.222 174.483 174.700 0.008 0.000 1.025 3 T CA 0.720 62.824 62.100 0.007 0.000 1.142 3 T CB 1.118 69.989 68.868 0.006 0.000 0.947 3 T HN 0.395 nan 8.240 nan 0.000 0.544 4 T N 3.648 118.208 114.554 0.011 0.000 2.837 4 T HA 0.453 4.802 4.350 -0.002 0.000 0.285 4 T C -0.449 174.259 174.700 0.013 0.000 0.984 4 T CA -0.578 61.528 62.100 0.011 0.000 1.049 4 T CB 0.765 69.640 68.868 0.011 0.000 0.947 4 T HN 0.283 nan 8.240 nan 0.000 0.472 5 L N 3.810 125.040 121.223 0.012 0.000 2.294 5 L HA 0.706 5.045 4.340 -0.002 0.000 0.283 5 L C 0.048 176.927 176.870 0.014 0.000 1.015 5 L CA -0.537 54.312 54.840 0.014 0.000 0.831 5 L CB 0.338 42.404 42.059 0.012 0.000 1.217 5 L HN 0.743 nan 8.230 nan 0.000 0.420 6 A N 6.216 129.045 122.820 0.015 0.000 2.401 6 A HA 0.579 4.898 4.320 -0.002 0.000 0.259 6 A C -0.454 177.137 177.584 0.012 0.000 1.103 6 A CA -0.211 51.833 52.037 0.012 0.000 0.789 6 A CB 0.197 19.203 19.000 0.009 0.000 1.035 6 A HN 0.832 nan 8.150 nan 0.000 0.491 7 I N 2.429 123.006 120.570 0.011 0.000 2.656 7 I HA 0.532 4.701 4.170 -0.002 0.000 0.292 7 I C -1.432 174.690 176.117 0.010 0.000 1.144 7 I CA -0.758 60.550 61.300 0.013 0.000 1.038 7 I CB 2.124 40.136 38.000 0.021 0.000 1.244 7 I HN 0.361 nan 8.210 nan 0.000 0.420 8 V N 7.376 127.294 119.914 0.007 0.000 2.398 8 V HA 0.469 4.588 4.120 -0.002 0.000 0.286 8 V C 0.217 176.317 176.094 0.011 0.000 1.026 8 V CA -0.637 61.665 62.300 0.003 0.000 0.868 8 V CB 1.528 33.346 31.823 -0.009 0.000 0.982 8 V HN 0.638 nan 8.190 nan 0.000 0.443 9 R N 4.467 124.974 120.500 0.012 0.000 2.419 9 R HA 0.314 4.653 4.340 -0.002 0.000 0.305 9 R C 0.893 177.198 176.300 0.009 0.000 1.242 9 R CA -0.236 55.873 56.100 0.016 0.000 1.105 9 R CB 0.324 30.631 30.300 0.013 0.000 1.116 9 R HN 0.696 nan 8.270 nan 0.000 0.523 10 L N 0.362 121.592 121.223 0.011 0.000 2.083 10 L HA -0.121 4.218 4.340 -0.002 0.000 0.209 10 L C 0.965 177.839 176.870 0.008 0.000 1.083 10 L CA 1.246 56.090 54.840 0.007 0.000 0.752 10 L CB -0.050 42.014 42.059 0.010 0.000 0.899 10 L HN 0.456 nan 8.230 nan 0.000 0.433 11 D N 0.110 120.518 120.400 0.013 0.000 2.412 11 D HA 0.139 4.779 4.640 -0.002 0.000 0.224 11 D C -1.690 174.609 176.300 -0.001 0.000 1.093 11 D CA -1.924 52.080 54.000 0.007 0.000 0.850 11 D CB 1.659 42.467 40.800 0.014 0.000 1.046 11 D HN -0.020 nan 8.370 nan 0.000 0.507 12 P HA 0.055 nan 4.420 nan 0.000 0.233 12 P C 1.067 178.352 177.300 -0.024 0.000 1.167 12 P CA 0.225 63.318 63.100 -0.012 0.000 0.770 12 P CB 0.406 32.099 31.700 -0.011 0.000 0.837 13 G N -0.424 108.359 108.800 -0.028 0.000 2.985 13 G HA2 0.165 4.124 3.960 -0.002 0.000 0.209 13 G HA3 0.165 4.124 3.960 -0.002 0.000 0.209 13 G C 0.519 175.376 174.900 -0.071 0.000 1.165 13 G CA -0.110 44.965 45.100 -0.042 0.000 0.776 13 G HN 0.199 nan 8.290 nan 0.000 0.541 14 L N 1.330 122.506 121.223 -0.078 0.000 2.343 14 L HA 0.373 4.712 4.340 -0.002 0.000 0.275 14 L C -1.949 174.817 176.870 -0.172 0.000 1.056 14 L CA -2.178 52.569 54.840 -0.155 0.000 0.804 14 L CB 1.547 43.551 42.059 -0.093 0.000 1.203 14 L HN -0.107 nan 8.230 nan 0.000 0.440 15 P HA 0.044 nan 4.420 nan 0.000 0.269 15 P C -0.553 176.720 177.300 -0.044 0.000 1.215 15 P CA -0.538 62.441 63.100 -0.203 0.000 0.780 15 P CB 0.572 32.091 31.700 -0.302 0.000 0.898 16 L N 4.936 126.176 121.223 0.030 0.000 2.455 16 L HA 0.228 4.567 4.340 -0.002 0.000 0.272 16 L C -2.050 174.927 176.870 0.178 0.000 1.174 16 L CA -1.429 53.463 54.840 0.085 0.000 0.869 16 L CB -0.838 41.249 42.059 0.047 0.000 1.130 16 L HN 0.311 nan 8.230 nan 0.000 0.474 17 P HA 0.126 nan 4.420 nan 0.000 0.265 17 P C -1.336 176.013 177.300 0.081 0.000 1.187 17 P CA 0.071 63.261 63.100 0.150 0.000 0.766 17 P CB 0.569 32.301 31.700 0.053 0.000 0.820 18 S N 1.813 117.545 115.700 0.054 0.000 2.588 18 S HA 0.534 5.003 4.470 -0.002 0.000 0.275 18 S C -0.811 173.780 174.600 -0.015 0.000 1.130 18 S CA -1.127 57.085 58.200 0.021 0.000 0.855 18 S CB 1.769 64.988 63.200 0.031 0.000 1.116 18 S HN 0.355 nan 8.310 nan 0.000 0.472 19 R N 0.948 121.436 120.500 -0.020 0.000 2.196 19 R HA 0.569 4.908 4.340 -0.002 0.000 0.340 19 R C 1.212 177.476 176.300 -0.061 0.000 1.043 19 R CA 0.056 56.140 56.100 -0.027 0.000 0.883 19 R CB 0.487 30.781 30.300 -0.011 0.000 1.078 19 R HN 0.893 nan 8.270 nan 0.000 0.462 20 A N 3.973 126.729 122.820 -0.106 0.000 1.930 20 A HA -0.079 4.240 4.320 -0.002 0.000 0.217 20 A C -0.062 177.220 177.584 -0.504 0.000 1.175 20 A CA 1.183 53.043 52.037 -0.294 0.000 0.627 20 A CB -0.211 18.585 19.000 -0.341 0.000 0.815 20 A HN 0.825 nan 8.150 nan 0.000 0.443 21 H N -2.661 116.409 119.070 0.000 0.000 2.895 21 H HA 0.369 4.924 4.556 -0.002 0.000 0.373 21 H C -0.183 175.144 175.328 -0.002 0.000 1.174 21 H CA -0.802 55.246 56.048 0.001 0.000 1.144 21 H CB 1.038 30.800 29.762 0.000 0.000 1.793 21 H HN -0.026 nan 8.280 nan 0.000 0.551 22 D N 1.979 122.449 120.400 0.117 0.000 2.172 22 D HA -0.114 4.525 4.640 -0.002 0.000 0.196 22 D C 1.746 178.073 176.300 0.046 0.000 0.999 22 D CA 1.839 55.875 54.000 0.060 0.000 0.856 22 D CB -0.191 40.636 40.800 0.045 0.000 0.934 22 D HN 0.824 nan 8.370 nan 0.000 0.453 23 G N -0.079 108.752 108.800 0.052 0.000 3.393 23 G HA2 0.010 3.969 3.960 -0.002 0.000 0.255 23 G HA3 0.010 3.969 3.960 -0.002 0.000 0.255 23 G C -0.087 174.831 174.900 0.031 0.000 1.097 23 G CA -0.344 44.774 45.100 0.030 0.000 0.780 23 G HN -0.007 nan 8.290 nan 0.000 0.540 24 D N 0.586 121.019 120.400 0.055 0.000 2.414 24 D HA 0.374 5.013 4.640 -0.002 0.000 0.242 24 D C 1.426 177.736 176.300 0.018 0.000 1.129 24 D CA 0.221 54.252 54.000 0.052 0.000 0.885 24 D CB 1.807 42.666 40.800 0.097 0.000 1.198 24 D HN 0.063 nan 8.370 nan 0.000 0.437 25 A N 2.394 125.216 122.820 0.004 0.000 1.929 25 A HA 0.209 4.528 4.320 -0.002 0.000 0.216 25 A C 1.161 178.717 177.584 -0.048 0.000 1.176 25 A CA 1.364 53.388 52.037 -0.021 0.000 0.628 25 A CB -0.253 18.734 19.000 -0.023 0.000 0.816 25 A HN 0.522 nan 8.150 nan 0.000 0.444 26 G N -1.399 107.373 108.800 -0.046 0.000 2.568 26 G HA2 0.534 4.493 3.960 -0.002 0.000 0.313 26 G HA3 0.534 4.493 3.960 -0.002 0.000 0.313 26 G C -0.610 174.260 174.900 -0.050 0.000 1.227 26 G CA 0.143 45.201 45.100 -0.071 0.000 0.979 26 G HN 0.918 nan 8.290 nan 0.000 0.486 27 V N -1.424 118.451 119.914 -0.064 0.000 2.581 27 V HA 0.592 4.712 4.120 -0.002 0.000 0.303 27 V C -0.974 175.056 176.094 -0.106 0.000 1.041 27 V CA -1.212 61.048 62.300 -0.066 0.000 0.907 27 V CB 1.868 33.663 31.823 -0.046 0.000 0.994 27 V HN 0.487 nan 8.190 nan 0.000 0.442 28 D N 3.794 124.100 120.400 -0.156 0.000 2.256 28 D HA 0.535 5.174 4.640 -0.002 0.000 0.250 28 D C -0.201 175.860 176.300 -0.398 0.000 1.093 28 D CA 0.156 54.003 54.000 -0.255 0.000 0.882 28 D CB 1.792 42.404 40.800 -0.313 0.000 1.185 28 D HN 0.592 nan 8.370 nan 0.000 0.437 29 L N 2.128 123.153 121.223 -0.331 0.000 2.322 29 L HA 0.379 4.718 4.340 -0.002 0.000 0.279 29 L C -0.319 176.337 176.870 -0.357 0.000 1.036 29 L CA -0.892 53.783 54.840 -0.276 0.000 0.807 29 L CB 0.641 42.644 42.059 -0.092 0.000 1.226 29 L HN 0.287 nan 8.230 nan 0.000 0.433 30 Y N 0.171 120.482 120.300 0.017 0.000 2.488 30 Y HA 0.313 4.863 4.550 -0.000 0.000 0.325 30 Y C 0.619 176.533 175.900 0.023 0.000 1.204 30 Y CA -0.324 57.788 58.100 0.019 0.000 1.229 30 Y CB 1.896 40.366 38.460 0.017 0.000 1.274 30 Y HN 0.474 nan 8.280 nan 0.000 0.493 31 S N 0.325 116.146 115.700 0.202 0.000 2.525 31 S HA 0.542 5.011 4.470 -0.002 0.000 0.278 31 S C 0.560 175.231 174.600 0.118 0.000 1.234 31 S CA -0.172 58.103 58.200 0.126 0.000 1.058 31 S CB 0.867 64.128 63.200 0.101 0.000 0.983 31 S HN 0.813 nan 8.310 nan 0.000 0.495 32 A N 3.714 126.585 122.820 0.086 0.000 2.238 32 A HA 0.312 4.631 4.320 -0.002 0.000 0.210 32 A C 0.422 178.036 177.584 0.049 0.000 1.179 32 A CA -0.007 52.067 52.037 0.061 0.000 0.827 32 A CB -0.105 18.926 19.000 0.052 0.000 0.856 32 A HN 0.881 nan 8.150 nan 0.000 0.488 33 E N -0.129 120.106 120.200 0.058 0.000 2.393 33 E HA 0.469 4.818 4.350 -0.002 0.000 0.273 33 E C -1.921 174.724 176.600 0.076 0.000 0.918 33 E CA -1.142 55.290 56.400 0.053 0.000 0.773 33 E CB 0.989 30.717 29.700 0.046 0.000 1.275 33 E HN 0.012 nan 8.360 nan 0.000 0.451 34 D N 1.009 121.454 120.400 0.076 0.000 2.225 34 D HA 0.449 5.088 4.640 -0.002 0.000 0.248 34 D C -0.639 175.721 176.300 0.100 0.000 1.096 34 D CA -0.324 53.756 54.000 0.133 0.000 0.863 34 D CB 1.945 42.813 40.800 0.113 0.000 1.156 34 D HN 0.165 nan 8.370 nan 0.000 0.450 35 V N 1.340 121.316 119.914 0.103 0.000 2.971 35 V HA 0.370 4.489 4.120 -0.002 0.000 0.309 35 V C -0.416 175.709 176.094 0.051 0.000 1.130 35 V CA -0.926 61.411 62.300 0.063 0.000 0.964 35 V CB 2.590 34.440 31.823 0.044 0.000 1.029 35 V HN 0.466 nan 8.190 nan 0.000 0.427 36 E N 3.024 123.246 120.200 0.038 0.000 2.218 36 E HA 0.631 4.980 4.350 -0.002 0.000 0.263 36 E C -1.807 174.802 176.600 0.014 0.000 0.879 36 E CA -0.618 55.795 56.400 0.022 0.000 0.762 36 E CB 1.679 31.396 29.700 0.028 0.000 1.166 36 E HN 0.654 nan 8.360 nan 0.000 0.415 37 L N 3.882 125.108 121.223 0.006 0.000 2.276 37 L HA 0.562 4.901 4.340 -0.002 0.000 0.286 37 L C 0.342 177.213 176.870 0.002 0.000 1.024 37 L CA -0.727 54.115 54.840 0.004 0.000 0.826 37 L CB 1.443 43.503 42.059 0.002 0.000 1.211 37 L HN 0.614 nan 8.230 nan 0.000 0.422 38 A N 5.466 128.288 122.820 0.003 0.000 2.406 38 A HA 0.444 4.763 4.320 -0.002 0.000 0.243 38 A C -2.277 175.307 177.584 0.000 0.000 1.082 38 A CA -1.094 50.944 52.037 0.002 0.000 0.786 38 A CB -0.418 18.584 19.000 0.004 0.000 1.029 38 A HN 0.467 nan 8.150 nan 0.000 0.495 39 P HA 0.146 nan 4.420 nan 0.000 0.260 39 P C 0.967 178.266 177.300 -0.001 0.000 1.172 39 P CA 2.212 65.311 63.100 -0.002 0.000 0.760 39 P CB 0.249 31.948 31.700 -0.002 0.000 0.773 40 G N 2.349 111.148 108.800 -0.002 0.000 2.179 40 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.260 40 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.260 40 G C 0.317 175.217 174.900 -0.001 0.000 0.977 40 G CA -0.316 44.782 45.100 -0.002 0.000 0.641 40 G HN 0.539 nan 8.290 nan 0.000 0.533 41 R N 0.358 120.859 120.500 0.000 0.000 2.500 41 R HA 0.655 4.994 4.340 -0.002 0.000 0.277 41 R C 0.826 177.127 176.300 0.002 0.000 1.026 41 R CA -0.389 55.712 56.100 0.002 0.000 1.058 41 R CB 0.752 31.054 30.300 0.004 0.000 1.078 41 R HN 0.590 nan 8.270 nan 0.000 0.509 42 R N -0.005 120.497 120.500 0.004 0.000 2.888 42 R HA 0.847 5.186 4.340 -0.002 0.000 0.266 42 R C -1.536 174.768 176.300 0.007 0.000 1.020 42 R CA -0.995 55.107 56.100 0.004 0.000 0.963 42 R CB 1.967 32.269 30.300 0.002 0.000 1.197 42 R HN 0.581 nan 8.270 nan 0.000 0.481 43 A N 1.410 124.236 122.820 0.009 0.000 2.574 43 A HA 0.485 4.804 4.320 -0.002 0.000 0.297 43 A C -1.892 175.700 177.584 0.014 0.000 1.062 43 A CA -0.808 51.237 52.037 0.013 0.000 0.686 43 A CB 1.997 21.007 19.000 0.017 0.000 1.285 43 A HN 0.577 nan 8.150 nan 0.000 0.403 44 L N 2.488 123.721 121.223 0.017 0.000 2.264 44 L HA 0.616 4.955 4.340 -0.002 0.000 0.287 44 L C -0.902 175.984 176.870 0.026 0.000 1.039 44 L CA -0.140 54.712 54.840 0.019 0.000 0.829 44 L CB 1.043 43.113 42.059 0.019 0.000 1.211 44 L HN 0.445 nan 8.230 nan 0.000 0.427 45 V N 5.753 125.684 119.914 0.029 0.000 2.427 45 V HA 0.493 4.612 4.120 -0.002 0.000 0.286 45 V C 0.472 176.592 176.094 0.043 0.000 1.034 45 V CA -0.799 61.523 62.300 0.036 0.000 0.893 45 V CB 1.433 33.277 31.823 0.036 0.000 0.982 45 V HN 0.635 nan 8.190 nan 0.000 0.452 46 R N 2.042 122.570 120.500 0.047 0.000 2.490 46 R HA 0.287 4.626 4.340 -0.002 0.000 0.280 46 R C 1.181 177.518 176.300 0.061 0.000 1.077 46 R CA 0.365 56.497 56.100 0.053 0.000 1.065 46 R CB 0.740 31.069 30.300 0.049 0.000 1.003 46 R HN 0.920 nan 8.270 nan 0.000 0.470 47 T N -1.571 113.023 114.554 0.068 0.000 3.044 47 T HA 0.153 4.502 4.350 -0.002 0.000 0.250 47 T C 1.386 176.138 174.700 0.087 0.000 1.081 47 T CA 0.286 62.435 62.100 0.082 0.000 1.040 47 T CB 0.471 69.383 68.868 0.073 0.000 0.962 47 T HN 0.813 nan 8.240 nan 0.000 0.506 48 G N 1.122 109.962 108.800 0.067 0.000 2.184 48 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.264 48 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.264 48 G C 0.157 175.089 174.900 0.053 0.000 0.975 48 G CA 0.451 45.585 45.100 0.056 0.000 0.642 48 G HN 1.628 nan 8.290 nan 0.000 0.536 49 V N -3.192 116.758 119.914 0.059 0.000 2.962 49 V HA 1.016 5.135 4.120 -0.002 0.000 0.313 49 V C -0.038 176.083 176.094 0.044 0.000 1.099 49 V CA -0.408 61.922 62.300 0.051 0.000 0.971 49 V CB 1.929 33.789 31.823 0.062 0.000 1.028 49 V HN 1.863 nan 8.190 nan 0.000 0.430 50 A N 2.731 125.565 122.820 0.023 0.000 2.401 50 A HA 1.018 5.337 4.320 -0.002 0.000 0.310 50 A C -0.394 177.196 177.584 0.011 0.000 1.075 50 A CA -0.174 51.866 52.037 0.006 0.000 0.746 50 A CB 1.934 20.902 19.000 -0.052 0.000 1.277 50 A HN 2.387 nan 8.150 nan 0.000 0.425 51 V N -2.368 117.559 119.914 0.022 0.000 3.141 51 V HA 0.960 5.079 4.120 -0.002 0.000 0.312 51 V C -0.076 176.033 176.094 0.025 0.000 1.157 51 V CA -0.420 61.897 62.300 0.029 0.000 1.041 51 V CB 1.713 33.565 31.823 0.047 0.000 1.071 51 V HN 1.884 nan 8.190 nan 0.000 0.441 52 A N 1.696 124.533 122.820 0.027 0.000 2.802 52 A HA 0.698 5.017 4.320 -0.002 0.000 0.344 52 A C -0.294 177.318 177.584 0.046 0.000 1.215 52 A CA -0.486 51.570 52.037 0.032 0.000 0.821 52 A CB 0.158 19.169 19.000 0.018 0.000 1.099 52 A HN 1.202 nan 8.150 nan 0.000 0.479 53 V N 3.540 123.492 119.914 0.063 0.000 2.475 53 V HA 0.050 4.169 4.120 -0.002 0.000 0.292 53 V C -1.876 174.260 176.094 0.069 0.000 1.003 53 V CA -0.390 61.946 62.300 0.060 0.000 1.120 53 V CB 0.133 31.994 31.823 0.064 0.000 0.937 53 V HN 0.654 nan 8.190 nan 0.000 0.476 54 P HA 0.023 nan 4.420 nan 0.000 0.268 54 P C -0.290 177.081 177.300 0.118 0.000 1.208 54 P CA -0.362 62.792 63.100 0.090 0.000 0.777 54 P CB 0.327 32.065 31.700 0.063 0.000 0.875 55 F N 2.032 121.991 119.950 0.015 0.000 2.608 55 F HA 0.300 4.827 4.527 -0.000 0.000 0.380 55 F C 1.482 177.290 175.800 0.013 0.000 1.083 55 F CA 1.882 59.891 58.000 0.015 0.000 1.266 55 F CB -0.366 38.641 39.000 0.013 0.000 1.076 55 F HN 0.644 nan 8.300 nan 0.000 0.574 56 G N 4.794 113.206 108.800 -0.646 0.000 2.194 56 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.236 56 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.236 56 G C -0.066 174.695 174.900 -0.231 0.000 0.987 56 G CA 0.150 44.934 45.100 -0.527 0.000 0.635 56 G HN 0.669 nan 8.290 nan 0.000 0.520 57 M N -0.473 119.043 119.600 -0.139 0.000 2.796 57 M HA 0.822 5.301 4.480 -0.002 0.000 0.303 57 M C -0.588 175.689 176.300 -0.039 0.000 1.240 57 M CA -1.139 54.121 55.300 -0.067 0.000 0.831 57 M CB 2.679 35.261 32.600 -0.031 0.000 1.750 57 M HN 0.268 nan 8.290 nan 0.000 0.484 58 V N -0.024 119.877 119.914 -0.022 0.000 2.971 58 V HA 0.843 4.962 4.120 -0.002 0.000 0.309 58 V C -0.897 175.195 176.094 -0.003 0.000 1.130 58 V CA -0.326 61.970 62.300 -0.006 0.000 0.964 58 V CB 2.312 34.129 31.823 -0.011 0.000 1.029 58 V HN 0.916 nan 8.190 nan 0.000 0.427 59 G N 5.148 113.952 108.800 0.007 0.000 2.348 59 G HA2 0.666 4.625 3.960 -0.002 0.000 0.312 59 G HA3 0.666 4.625 3.960 -0.002 0.000 0.312 59 G C -1.340 173.557 174.900 -0.006 0.000 1.126 59 G CA -0.504 44.596 45.100 0.000 0.000 0.865 59 G HN 0.759 nan 8.290 nan 0.000 0.474 60 L N 2.104 123.310 121.223 -0.030 0.000 2.409 60 L HA 0.411 4.750 4.340 -0.002 0.000 0.272 60 L C -0.493 176.362 176.870 -0.025 0.000 0.980 60 L CA -1.012 53.828 54.840 0.000 0.000 0.826 60 L CB 2.549 44.632 42.059 0.040 0.000 1.268 60 L HN 0.201 nan 8.230 nan 0.000 0.407 61 V N 2.487 122.445 119.914 0.073 0.000 2.350 61 V HA 0.379 4.498 4.120 -0.002 0.000 0.276 61 V C -0.275 175.942 176.094 0.205 0.000 1.028 61 V CA -0.340 62.001 62.300 0.069 0.000 0.860 61 V CB 0.878 32.724 31.823 0.038 0.000 0.990 61 V HN 0.649 nan 8.190 nan 0.000 0.453 62 H N 5.204 124.261 119.070 -0.021 0.000 2.569 62 H HA 0.435 4.992 4.556 0.001 0.000 0.357 62 H C -2.459 172.856 175.328 -0.022 0.000 1.153 62 H CA -2.300 53.736 56.048 -0.020 0.000 1.193 62 H CB 2.704 32.455 29.762 -0.018 0.000 1.602 62 H HN 0.422 nan 8.280 nan 0.000 0.523 63 P HA 0.103 nan 4.420 nan 0.000 0.274 63 P C -0.517 176.807 177.300 0.039 0.000 1.237 63 P CA -0.407 62.715 63.100 0.036 0.000 0.793 63 P CB 0.893 32.595 31.700 0.004 0.000 0.977 64 R N 0.734 121.245 120.500 0.018 0.000 2.390 64 R HA 0.153 4.492 4.340 -0.002 0.000 0.291 64 R C 1.497 177.802 176.300 0.008 0.000 1.070 64 R CA -0.010 56.097 56.100 0.012 0.000 1.014 64 R CB 0.374 30.673 30.300 -0.001 0.000 1.007 64 R HN 0.573 nan 8.270 nan 0.000 0.466 65 S N 1.935 117.641 115.700 0.010 0.000 2.387 65 S HA -0.109 4.360 4.470 -0.002 0.000 0.226 65 S C 1.997 176.598 174.600 0.002 0.000 1.026 65 S CA 0.814 59.017 58.200 0.005 0.000 0.972 65 S CB -0.332 62.871 63.200 0.006 0.000 0.814 65 S HN 0.788 nan 8.310 nan 0.000 0.477 66 G N 2.342 111.145 108.800 0.004 0.000 2.480 66 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.216 66 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.216 66 G C 1.454 176.354 174.900 -0.000 0.000 1.200 66 G CA 1.056 46.158 45.100 0.003 0.000 0.782 66 G HN 0.493 nan 8.290 nan 0.000 0.554 67 L N 0.709 121.931 121.223 -0.001 0.000 2.201 67 L HA -0.022 4.317 4.340 -0.002 0.000 0.212 67 L C 3.386 180.253 176.870 -0.006 0.000 1.105 67 L CA 0.751 55.588 54.840 -0.005 0.000 0.775 67 L CB -0.318 41.738 42.059 -0.005 0.000 0.913 67 L HN 0.340 nan 8.230 nan 0.000 0.440 68 A N -0.621 122.196 122.820 -0.005 0.000 1.877 68 A HA -0.192 4.127 4.320 -0.002 0.000 0.216 68 A C 2.374 179.953 177.584 -0.007 0.000 1.186 68 A CA 2.365 54.397 52.037 -0.007 0.000 0.620 68 A CB -0.760 18.235 19.000 -0.008 0.000 0.822 68 A HN 0.319 nan 8.150 nan 0.000 0.443 69 T N -0.926 113.624 114.554 -0.006 0.000 2.809 69 T HA -0.039 4.310 4.350 -0.002 0.000 0.260 69 T C 2.160 176.856 174.700 -0.006 0.000 1.039 69 T CA 1.031 63.127 62.100 -0.006 0.000 1.141 69 T CB -0.167 68.698 68.868 -0.005 0.000 0.869 69 T HN 0.386 nan 8.240 nan 0.000 0.437 70 R N 0.770 121.266 120.500 -0.005 0.000 2.066 70 R HA -0.030 4.309 4.340 -0.002 0.000 0.232 70 R C 2.221 178.517 176.300 -0.007 0.000 1.131 70 R CA 1.624 57.720 56.100 -0.006 0.000 0.955 70 R CB -0.378 29.919 30.300 -0.005 0.000 0.851 70 R HN 0.455 nan 8.270 nan 0.000 0.432 71 V N -4.689 115.219 119.914 -0.009 0.000 3.432 71 V HA 0.454 4.573 4.120 -0.002 0.000 0.298 71 V C 0.719 176.807 176.094 -0.010 0.000 1.464 71 V CA 0.352 62.646 62.300 -0.010 0.000 1.046 71 V CB 0.576 32.391 31.823 -0.014 0.000 0.887 71 V HN 0.399 nan 8.190 nan 0.000 0.441 72 G N 1.283 110.077 108.800 -0.009 0.000 2.176 72 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.252 72 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.252 72 G C -0.358 174.536 174.900 -0.009 0.000 1.024 72 G CA 0.410 45.504 45.100 -0.009 0.000 0.755 72 G HN 0.853 nan 8.290 nan 0.000 0.507 73 L N 1.235 122.453 121.223 -0.009 0.000 2.281 73 L HA 0.811 5.150 4.340 -0.002 0.000 0.285 73 L C 0.346 177.212 176.870 -0.007 0.000 1.074 73 L CA 0.388 55.224 54.840 -0.008 0.000 0.817 73 L CB 1.390 43.444 42.059 -0.007 0.000 1.168 73 L HN 0.262 nan 8.230 nan 0.000 0.434 74 S N 4.510 120.206 115.700 -0.007 0.000 2.811 74 S HA 0.739 5.209 4.470 -0.002 0.000 0.311 74 S C -0.912 173.684 174.600 -0.006 0.000 1.152 74 S CA -0.714 57.481 58.200 -0.009 0.000 0.864 74 S CB 1.042 64.234 63.200 -0.013 0.000 1.226 74 S HN 0.490 nan 8.310 nan 0.000 0.541 75 I N 2.298 122.863 120.570 -0.009 0.000 2.447 75 I HA 0.301 4.470 4.170 -0.002 0.000 0.287 75 I C 0.899 177.010 176.117 -0.011 0.000 1.023 75 I CA -0.588 60.709 61.300 -0.006 0.000 1.083 75 I CB 2.054 40.053 38.000 -0.001 0.000 1.245 75 I HN 0.444 nan 8.210 nan 0.000 0.434 76 V N 4.547 124.456 119.914 -0.009 0.000 2.287 76 V HA -0.250 3.869 4.120 -0.002 0.000 0.248 76 V C 1.784 177.869 176.094 -0.015 0.000 1.053 76 V CA 2.088 64.382 62.300 -0.011 0.000 1.027 76 V CB -0.643 31.175 31.823 -0.008 0.000 0.646 76 V HN 0.955 nan 8.190 nan 0.000 0.447 77 N N -0.348 118.343 118.700 -0.015 0.000 2.295 77 N HA 0.028 4.767 4.740 -0.002 0.000 0.221 77 N C 0.477 175.976 175.510 -0.019 0.000 1.129 77 N CA 0.180 53.219 53.050 -0.018 0.000 0.836 77 N CB 0.169 38.644 38.487 -0.020 0.000 1.040 77 N HN 0.324 nan 8.380 nan 0.000 0.494 78 S N 2.365 118.052 115.700 -0.022 0.000 2.549 78 S HA 0.155 4.624 4.470 -0.002 0.000 0.286 78 S C -2.097 172.474 174.600 -0.049 0.000 1.314 78 S CA -0.825 57.356 58.200 -0.032 0.000 1.062 78 S CB 0.064 63.235 63.200 -0.048 0.000 0.865 78 S HN 0.301 nan 8.310 nan 0.000 0.498 79 P HA 0.285 nan 4.420 nan 0.000 0.281 79 P C -0.157 177.162 177.300 0.030 0.000 1.252 79 P CA -0.392 62.708 63.100 -0.001 0.000 0.778 79 P CB 0.550 32.258 31.700 0.013 0.000 0.895 80 G N 2.120 110.947 108.800 0.046 0.000 2.380 80 G HA2 0.336 4.295 3.960 -0.002 0.000 0.262 80 G HA3 0.336 4.295 3.960 -0.002 0.000 0.262 80 G C -0.302 174.601 174.900 0.006 0.000 1.243 80 G CA -0.162 44.944 45.100 0.009 0.000 0.865 80 G HN 0.419 nan 8.290 nan 0.000 0.513 81 T N 3.869 118.409 114.554 -0.024 0.000 2.743 81 T HA 0.346 4.695 4.350 -0.002 0.000 0.292 81 T C 0.194 174.857 174.700 -0.061 0.000 0.972 81 T CA -0.288 61.797 62.100 -0.026 0.000 0.967 81 T CB 0.910 69.763 68.868 -0.025 0.000 0.926 81 T HN 0.231 nan 8.240 nan 0.000 0.459 82 I N 3.984 124.533 120.570 -0.036 0.000 2.328 82 I HA 0.284 4.453 4.170 -0.002 0.000 0.287 82 I C 0.391 176.519 176.117 0.019 0.000 1.012 82 I CA -0.859 60.421 61.300 -0.033 0.000 1.195 82 I CB 0.922 38.940 38.000 0.031 0.000 1.350 82 I HN 0.542 nan 8.210 nan 0.000 0.464 83 D N 4.594 125.008 120.400 0.025 0.000 2.339 83 D HA 0.223 4.862 4.640 -0.002 0.000 0.245 83 D C 1.080 177.451 176.300 0.118 0.000 1.115 83 D CA -0.181 53.857 54.000 0.062 0.000 0.917 83 D CB 1.932 42.767 40.800 0.058 0.000 1.192 83 D HN 0.578 nan 8.370 nan 0.000 0.428 84 A N 1.796 124.680 122.820 0.107 0.000 1.978 84 A HA -0.108 4.211 4.320 -0.002 0.000 0.220 84 A C 1.963 179.633 177.584 0.142 0.000 1.170 84 A CA 1.883 53.997 52.037 0.128 0.000 0.636 84 A CB -0.680 18.416 19.000 0.160 0.000 0.810 84 A HN 0.657 nan 8.150 nan 0.000 0.448 85 G N -2.629 106.259 108.800 0.147 0.000 2.744 85 G HA2 0.086 4.045 3.960 -0.002 0.000 0.211 85 G HA3 0.086 4.045 3.960 -0.002 0.000 0.211 85 G C 0.407 175.394 174.900 0.145 0.000 1.143 85 G CA 0.205 45.381 45.100 0.127 0.000 0.788 85 G HN 0.463 nan 8.290 nan 0.000 0.534 86 Y N 1.526 121.846 120.300 0.032 0.000 2.359 86 Y HA 0.436 4.987 4.550 0.002 0.000 0.334 86 Y C 0.932 176.845 175.900 0.022 0.000 1.058 86 Y CA -0.957 57.158 58.100 0.024 0.000 1.244 86 Y CB 0.820 39.294 38.460 0.023 0.000 1.187 86 Y HN -0.110 nan 8.280 nan 0.000 0.510 87 R N 4.078 124.260 120.500 -0.529 0.000 2.565 87 R HA 0.261 4.600 4.340 -0.002 0.000 0.347 87 R C 0.406 176.339 176.300 -0.612 0.000 1.010 87 R CA 0.226 56.081 56.100 -0.409 0.000 1.126 87 R CB 0.571 30.754 30.300 -0.195 0.000 1.331 87 R HN 0.845 nan 8.270 nan 0.000 0.552 88 G N 0.441 108.459 108.800 -1.303 0.000 2.543 88 G HA2 0.138 4.097 3.960 -0.002 0.000 0.290 88 G HA3 0.138 4.097 3.960 -0.002 0.000 0.290 88 G C -0.608 174.101 174.900 -0.319 0.000 1.310 88 G CA -0.416 44.255 45.100 -0.715 0.000 1.025 88 G HN 0.113 nan 8.290 nan 0.000 0.502 89 E N -0.743 119.444 120.200 -0.022 0.000 2.414 89 E HA 0.064 4.413 4.350 -0.002 0.000 0.263 89 E C 0.131 176.870 176.600 0.231 0.000 1.000 89 E CA -0.194 56.258 56.400 0.086 0.000 0.914 89 E CB 0.324 30.065 29.700 0.068 0.000 0.948 89 E HN 0.212 nan 8.360 nan 0.000 0.444 90 I N 5.328 126.013 120.570 0.191 0.000 2.517 90 I HA 0.032 4.201 4.170 -0.002 0.000 0.285 90 I C 0.200 176.379 176.117 0.103 0.000 1.106 90 I CA 0.418 61.817 61.300 0.166 0.000 1.402 90 I CB 0.313 38.383 38.000 0.117 0.000 1.399 90 I HN 0.353 nan 8.210 nan 0.000 0.535 91 K N 5.707 126.157 120.400 0.082 0.000 2.270 91 K HA 0.641 4.960 4.320 -0.002 0.000 0.255 91 K C -1.156 175.462 176.600 0.030 0.000 0.936 91 K CA -0.794 55.526 56.287 0.054 0.000 0.809 91 K CB 2.800 35.333 32.500 0.055 0.000 1.131 91 K HN 0.259 nan 8.250 nan 0.000 0.427 92 V N 1.872 121.802 119.914 0.027 0.000 2.398 92 V HA 0.354 4.473 4.120 -0.002 0.000 0.286 92 V C -0.114 175.988 176.094 0.014 0.000 1.026 92 V CA -0.908 61.403 62.300 0.017 0.000 0.868 92 V CB 1.371 33.206 31.823 0.018 0.000 0.982 92 V HN 0.908 nan 8.190 nan 0.000 0.443 93 A N 6.739 129.563 122.820 0.006 0.000 2.923 93 A HA 0.554 4.873 4.320 -0.002 0.000 0.306 93 A C -0.026 177.560 177.584 0.004 0.000 1.542 93 A CA -0.256 51.783 52.037 0.004 0.000 1.225 93 A CB -0.490 18.508 19.000 -0.002 0.000 1.147 93 A HN 0.813 nan 8.150 nan 0.000 0.542 94 L N 1.807 123.034 121.223 0.007 0.000 2.439 94 L HA 0.428 4.767 4.340 -0.002 0.000 0.269 94 L C 0.133 177.004 176.870 0.003 0.000 1.179 94 L CA 0.147 54.990 54.840 0.005 0.000 0.828 94 L CB 0.999 43.063 42.059 0.009 0.000 1.106 94 L HN 0.641 nan 8.230 nan 0.000 0.467 95 I N 2.560 123.130 120.570 -0.000 0.000 2.722 95 I HA 0.255 4.424 4.170 -0.002 0.000 0.295 95 I C -0.805 175.310 176.117 -0.003 0.000 1.161 95 I CA -0.677 60.622 61.300 -0.002 0.000 1.032 95 I CB 2.206 40.204 38.000 -0.004 0.000 1.244 95 I HN 0.510 nan 8.210 nan 0.000 0.421 96 N N 7.351 126.049 118.700 -0.003 0.000 2.482 96 N HA 0.256 4.995 4.740 -0.002 0.000 0.242 96 N C 0.298 175.805 175.510 -0.005 0.000 1.100 96 N CA -0.062 52.985 53.050 -0.005 0.000 0.946 96 N CB 0.477 38.962 38.487 -0.004 0.000 1.227 96 N HN 0.658 nan 8.380 nan 0.000 0.508 97 L N 1.017 122.236 121.223 -0.007 0.000 2.599 97 L HA 0.120 4.459 4.340 -0.002 0.000 0.230 97 L C 0.499 177.365 176.870 -0.007 0.000 1.141 97 L CA 0.007 54.843 54.840 -0.007 0.000 0.877 97 L CB -0.393 41.661 42.059 -0.009 0.000 1.009 97 L HN 0.432 nan 8.230 nan 0.000 0.447 98 D N 0.457 120.853 120.400 -0.006 0.000 2.389 98 D HA 0.055 4.694 4.640 -0.002 0.000 0.247 98 D C -1.439 174.858 176.300 -0.005 0.000 1.128 98 D CA -1.328 52.669 54.000 -0.006 0.000 0.884 98 D CB 1.349 42.145 40.800 -0.006 0.000 1.194 98 D HN -0.126 nan 8.370 nan 0.000 0.441 99 P HA 0.069 nan 4.420 nan 0.000 0.229 99 P C -0.109 177.189 177.300 -0.003 0.000 1.160 99 P CA 0.639 63.737 63.100 -0.004 0.000 0.777 99 P CB 0.476 32.174 31.700 -0.003 0.000 0.814 100 A N -1.798 121.020 122.820 -0.003 0.000 2.150 100 A HA 0.602 4.921 4.320 -0.002 0.000 0.191 100 A C 0.934 178.517 177.584 -0.003 0.000 1.591 100 A CA 0.379 52.414 52.037 -0.003 0.000 1.142 100 A CB -0.159 18.839 19.000 -0.002 0.000 1.326 100 A HN 0.134 nan 8.150 nan 0.000 0.470 101 A N 1.640 124.457 122.820 -0.004 0.000 2.276 101 A HA 0.691 5.011 4.320 -0.002 0.000 0.316 101 A C -2.836 174.744 177.584 -0.006 0.000 1.229 101 A CA -1.587 50.447 52.037 -0.005 0.000 0.851 101 A CB 0.050 19.046 19.000 -0.007 0.000 1.165 101 A HN 0.141 nan 8.150 nan 0.000 0.513 102 P HA 0.251 nan 4.420 nan 0.000 0.270 102 P C -0.666 176.626 177.300 -0.014 0.000 1.223 102 P CA 0.152 63.248 63.100 -0.007 0.000 0.785 102 P CB 0.487 32.185 31.700 -0.003 0.000 0.923 103 I N 1.007 121.568 120.570 -0.016 0.000 2.378 103 I HA 0.242 4.411 4.170 -0.002 0.000 0.291 103 I C -0.427 175.667 176.117 -0.038 0.000 0.992 103 I CA -0.971 60.313 61.300 -0.026 0.000 1.154 103 I CB 1.783 39.772 38.000 -0.020 0.000 1.315 103 I HN -0.056 nan 8.210 nan 0.000 0.448 104 V N 7.346 127.217 119.914 -0.072 0.000 2.427 104 V HA 0.414 4.533 4.120 -0.002 0.000 0.286 104 V C -0.093 175.907 176.094 -0.157 0.000 1.034 104 V CA -0.561 61.665 62.300 -0.124 0.000 0.893 104 V CB 1.905 33.602 31.823 -0.211 0.000 0.982 104 V HN 0.382 nan 8.190 nan 0.000 0.452 105 V N 4.802 124.652 119.914 -0.107 0.000 2.588 105 V HA 0.483 4.602 4.120 -0.002 0.000 0.304 105 V C -0.548 175.570 176.094 0.040 0.000 1.042 105 V CA -0.662 61.605 62.300 -0.055 0.000 0.877 105 V CB 1.745 33.574 31.823 0.010 0.000 0.996 105 V HN 0.926 nan 8.190 nan 0.000 0.425 106 H N 2.561 121.648 119.070 0.028 0.000 2.573 106 H HA 0.509 5.065 4.556 -0.001 0.000 0.351 106 H C 0.238 175.588 175.328 0.036 0.000 1.163 106 H CA -1.053 55.011 56.048 0.027 0.000 1.205 106 H CB 1.586 31.361 29.762 0.022 0.000 1.605 106 H HN 0.570 nan 8.280 nan 0.000 0.525 107 R N 0.948 121.541 120.500 0.155 0.000 2.566 107 R HA -0.036 4.303 4.340 -0.002 0.000 0.273 107 R C 0.753 177.104 176.300 0.084 0.000 0.981 107 R CA 1.458 57.611 56.100 0.089 0.000 1.091 107 R CB -0.231 30.090 30.300 0.036 0.000 0.924 107 R HN 1.058 nan 8.270 nan 0.000 0.411 108 G N 2.759 111.608 108.800 0.082 0.000 2.241 108 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.244 108 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.244 108 G C -0.328 174.690 174.900 0.197 0.000 0.998 108 G CA 0.259 45.397 45.100 0.063 0.000 0.621 108 G HN 0.694 nan 8.290 nan 0.000 0.519 109 D N 0.878 121.390 120.400 0.186 0.000 2.399 109 D HA 0.401 5.040 4.640 -0.002 0.000 0.241 109 D C 1.063 177.484 176.300 0.201 0.000 1.133 109 D CA 0.051 54.155 54.000 0.173 0.000 0.890 109 D CB 0.385 41.244 40.800 0.098 0.000 1.201 109 D HN 0.391 nan 8.370 nan 0.000 0.432 110 R N 1.818 122.389 120.500 0.117 0.000 2.248 110 R HA 0.225 4.564 4.340 -0.002 0.000 0.328 110 R C 1.073 177.352 176.300 -0.036 0.000 1.067 110 R CA -0.082 55.983 56.100 -0.059 0.000 0.924 110 R CB 0.374 30.613 30.300 -0.101 0.000 1.013 110 R HN 0.525 nan 8.270 nan 0.000 0.454 111 I N -1.315 119.228 120.570 -0.045 0.000 4.181 111 I HA 0.464 4.633 4.170 -0.002 0.000 0.331 111 I C 0.398 176.501 176.117 -0.024 0.000 1.312 111 I CA -0.133 61.157 61.300 -0.017 0.000 1.146 111 I CB 0.743 38.749 38.000 0.010 0.000 1.074 111 I HN 0.434 nan 8.210 nan 0.000 0.402 112 A N 1.462 124.252 122.820 -0.050 0.000 2.536 112 A HA 0.688 5.007 4.320 -0.002 0.000 0.293 112 A C -1.595 175.955 177.584 -0.057 0.000 1.119 112 A CA -0.680 51.339 52.037 -0.029 0.000 0.654 112 A CB 1.015 20.009 19.000 -0.009 0.000 1.291 112 A HN 0.363 nan 8.150 nan 0.000 0.439 113 Q N -0.022 119.760 119.800 -0.031 0.000 2.377 113 Q HA 0.783 5.122 4.340 -0.002 0.000 0.271 113 Q C -1.709 174.240 176.000 -0.085 0.000 1.077 113 Q CA -0.805 54.958 55.803 -0.066 0.000 0.820 113 Q CB 2.097 30.803 28.738 -0.054 0.000 1.347 113 Q HN 0.853 nan 8.270 nan 0.000 0.444 114 L N 2.591 123.755 121.223 -0.099 0.000 2.313 114 L HA 0.525 4.864 4.340 -0.002 0.000 0.283 114 L C -1.855 174.934 176.870 -0.135 0.000 1.013 114 L CA -0.515 54.261 54.840 -0.105 0.000 0.816 114 L CB 1.459 43.485 42.059 -0.056 0.000 1.236 114 L HN 0.717 nan 8.230 nan 0.000 0.419 115 L N 5.148 126.256 121.223 -0.191 0.000 2.330 115 L HA 0.719 5.058 4.340 -0.002 0.000 0.271 115 L C -0.774 176.033 176.870 -0.106 0.000 1.013 115 L CA -0.505 54.225 54.840 -0.182 0.000 0.816 115 L CB 2.268 44.134 42.059 -0.322 0.000 1.287 115 L HN 0.335 nan 8.230 nan 0.000 0.435 116 V N 1.960 121.833 119.914 -0.068 0.000 2.487 116 V HA 0.577 4.696 4.120 -0.002 0.000 0.298 116 V C -0.494 175.578 176.094 -0.035 0.000 1.028 116 V CA -0.659 61.618 62.300 -0.040 0.000 0.860 116 V CB 1.634 33.444 31.823 -0.022 0.000 0.991 116 V HN 0.740 nan 8.190 nan 0.000 0.427 117 Q N 2.612 122.395 119.800 -0.029 0.000 2.451 117 Q HA 0.585 4.924 4.340 -0.002 0.000 0.281 117 Q C -0.713 175.269 176.000 -0.029 0.000 1.099 117 Q CA -1.063 54.725 55.803 -0.025 0.000 0.806 117 Q CB 3.026 31.754 28.738 -0.017 0.000 1.419 117 Q HN 0.627 nan 8.270 nan 0.000 0.427 118 R N 0.258 120.739 120.500 -0.032 0.000 2.679 118 R HA 0.265 4.604 4.340 -0.002 0.000 0.268 118 R C -0.484 175.787 176.300 -0.049 0.000 1.044 118 R CA -0.082 55.990 56.100 -0.048 0.000 1.105 118 R CB 0.473 30.745 30.300 -0.046 0.000 0.989 118 R HN 0.274 nan 8.270 nan 0.000 0.447 119 V N 1.821 121.692 119.914 -0.072 0.000 2.823 119 V HA 0.193 4.312 4.120 -0.002 0.000 0.312 119 V C -0.824 175.220 176.094 -0.083 0.000 1.072 119 V CA -0.783 61.478 62.300 -0.065 0.000 0.937 119 V CB 2.182 33.969 31.823 -0.060 0.000 1.013 119 V HN 0.653 nan 8.190 nan 0.000 0.430 120 E N 5.624 125.788 120.200 -0.060 0.000 2.089 120 E HA 0.290 4.639 4.350 -0.002 0.000 0.284 120 E C -0.520 176.047 176.600 -0.054 0.000 1.023 120 E CA -0.133 56.233 56.400 -0.057 0.000 0.819 120 E CB 1.360 31.040 29.700 -0.035 0.000 1.076 120 E HN 0.571 nan 8.360 nan 0.000 0.396 121 L N 4.504 125.683 121.223 -0.074 0.000 2.391 121 L HA 0.072 4.411 4.340 -0.002 0.000 0.249 121 L C 0.508 177.370 176.870 -0.014 0.000 1.308 121 L CA -0.579 54.230 54.840 -0.051 0.000 1.209 121 L CB -0.410 41.597 42.059 -0.087 0.000 1.401 121 L HN 0.226 nan 8.230 nan 0.000 0.416 122 V N -1.852 118.057 119.914 -0.007 0.000 2.872 122 V HA 0.135 4.254 4.120 -0.002 0.000 0.307 122 V C 0.496 176.600 176.094 0.017 0.000 1.072 122 V CA -0.553 61.750 62.300 0.005 0.000 1.148 122 V CB 0.690 32.516 31.823 0.006 0.000 0.954 122 V HN 0.372 nan 8.190 nan 0.000 0.490 123 E N 3.378 123.591 120.200 0.021 0.000 2.055 123 E HA 0.414 4.763 4.350 -0.002 0.000 0.274 123 E C -0.676 175.940 176.600 0.027 0.000 0.949 123 E CA -0.709 55.707 56.400 0.026 0.000 0.775 123 E CB 1.504 31.220 29.700 0.027 0.000 1.097 123 E HN 0.625 nan 8.360 nan 0.000 0.404 124 L N 2.716 123.955 121.223 0.027 0.000 2.453 124 L HA 0.067 4.406 4.340 -0.002 0.000 0.272 124 L C 0.006 176.893 176.870 0.027 0.000 1.182 124 L CA 0.162 55.020 54.840 0.030 0.000 0.858 124 L CB 0.631 42.707 42.059 0.028 0.000 1.120 124 L HN 0.209 nan 8.230 nan 0.000 0.474 125 V N 3.249 123.182 119.914 0.032 0.000 2.482 125 V HA 0.276 4.395 4.120 -0.002 0.000 0.295 125 V C -0.028 176.077 176.094 0.018 0.000 1.026 125 V CA -0.909 61.406 62.300 0.025 0.000 0.856 125 V CB 1.616 33.456 31.823 0.030 0.000 1.001 125 V HN 0.740 nan 8.190 nan 0.000 0.424 126 E N 3.602 123.802 120.200 0.001 0.000 2.338 126 E HA 0.515 4.865 4.350 -0.002 0.000 0.272 126 E C -0.560 176.019 176.600 -0.036 0.000 1.029 126 E CA -0.291 56.097 56.400 -0.020 0.000 0.872 126 E CB 1.483 31.168 29.700 -0.024 0.000 1.015 126 E HN 0.645 nan 8.360 nan 0.000 0.417 127 V N 1.060 120.927 119.914 -0.079 0.000 3.126 127 V HA 0.368 4.487 4.120 -0.002 0.000 0.314 127 V C 0.955 176.955 176.094 -0.158 0.000 1.138 127 V CA 0.030 62.269 62.300 -0.101 0.000 1.034 127 V CB 1.374 33.137 31.823 -0.099 0.000 1.075 127 V HN 0.810 nan 8.190 nan 0.000 0.442 128 S N 1.092 116.713 115.700 -0.132 0.000 2.355 128 S HA 0.085 4.554 4.470 -0.002 0.000 0.222 128 S C 0.908 175.392 174.600 -0.193 0.000 1.031 128 S CA 0.889 59.012 58.200 -0.128 0.000 0.993 128 S CB -0.602 62.551 63.200 -0.079 0.000 0.859 128 S HN 2.089 nan 8.310 nan 0.000 0.453 129 S N -1.013 114.538 115.700 -0.248 0.000 2.611 129 S HA 0.713 5.182 4.470 -0.002 0.000 0.268 129 S C -1.188 173.210 174.600 -0.338 0.000 1.156 129 S CA -1.219 56.801 58.200 -0.300 0.000 0.817 129 S CB 0.368 63.498 63.200 -0.117 0.000 1.122 129 S HN 0.280 nan 8.310 nan 0.000 0.466 130 F N 0.000 119.950 119.950 -0.001 0.000 2.286 130 F HA 0.000 4.521 4.527 -0.010 0.000 0.279 130 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 130 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 130 F HN 0.000 nan 8.300 nan 0.000 0.574