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 2e55_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIVELSHPLI KHKVNTARIQ DTSAEKLRKT LKELGFMLVY EALKDILLEE DATA SEQUENCE KEVRTWIGNK RFNYLNEEEI VFVPILRAGL SFLEGALQVV PNAKVGFLGI DATA SEQUENCE KRNEETLESH IYYSRLPELK GKIVVILDPM LATGGTLEVA LREILKHSPL DATA SEQUENCE KVKSVHAIAA PEGLKRIEEK FKEVEIFVGN VDERLNDKGY IIPGLGDIGD DATA SEQUENCE RLYAVSVY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.216 176.300 -0.139 0.000 1.140 1 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 1 M CB 0.000 32.551 32.600 -0.081 0.000 1.302 2 I N 2.715 123.217 120.570 -0.112 0.000 2.353 2 I HA 0.648 4.817 4.170 -0.001 0.000 0.293 2 I C -0.380 175.644 176.117 -0.155 0.000 0.992 2 I CA -1.116 60.108 61.300 -0.127 0.000 1.268 2 I CB 1.701 39.668 38.000 -0.054 0.000 1.387 2 I HN 0.295 nan 8.210 nan 0.000 0.478 3 V N 5.660 125.445 119.914 -0.215 0.000 2.525 3 V HA 0.263 4.383 4.120 -0.001 0.000 0.299 3 V C -0.235 175.841 176.094 -0.030 0.000 1.034 3 V CA -0.665 61.544 62.300 -0.152 0.000 0.863 3 V CB 1.814 33.473 31.823 -0.273 0.000 0.999 3 V HN 0.724 nan 8.190 nan 0.000 0.423 4 E N 4.981 125.191 120.200 0.017 0.000 2.055 4 E HA 0.462 4.812 4.350 -0.001 0.000 0.274 4 E C -0.798 175.852 176.600 0.083 0.000 0.949 4 E CA -0.562 55.872 56.400 0.057 0.000 0.775 4 E CB 0.894 30.620 29.700 0.043 0.000 1.097 4 E HN 0.621 nan 8.360 nan 0.000 0.404 5 L N 3.268 124.563 121.223 0.122 0.000 2.456 5 L HA 0.034 4.373 4.340 -0.001 0.000 0.272 5 L C 1.245 178.188 176.870 0.121 0.000 1.189 5 L CA 0.094 55.017 54.840 0.139 0.000 0.846 5 L CB 0.825 42.984 42.059 0.167 0.000 1.111 5 L HN 0.601 nan 8.230 nan 0.000 0.475 6 S N -0.336 115.436 115.700 0.119 0.000 2.593 6 S HA 0.046 4.516 4.470 -0.001 0.000 0.236 6 S C 0.430 175.094 174.600 0.107 0.000 0.991 6 S CA -0.511 57.745 58.200 0.093 0.000 0.963 6 S CB -0.227 63.006 63.200 0.055 0.000 0.865 6 S HN 0.613 nan 8.310 nan 0.000 0.488 7 H N 4.274 123.383 119.070 0.064 0.000 2.929 7 H HA 0.199 4.754 4.556 -0.001 0.000 0.317 7 H C -1.656 173.706 175.328 0.056 0.000 1.031 7 H CA -1.125 54.959 56.048 0.060 0.000 1.466 7 H CB 1.438 31.244 29.762 0.074 0.000 1.482 7 H HN 0.107 nan 8.280 nan 0.000 0.561 8 P HA -0.191 nan 4.420 nan 0.000 0.217 8 P C 1.736 179.198 177.300 0.270 0.000 1.148 8 P CA 0.585 63.782 63.100 0.161 0.000 0.828 8 P CB 0.509 32.225 31.700 0.027 0.000 0.783 9 L N -1.055 120.449 121.223 0.468 0.000 2.156 9 L HA -0.017 4.322 4.340 -0.001 0.000 0.208 9 L C 2.552 179.510 176.870 0.148 0.000 1.095 9 L CA 1.161 56.128 54.840 0.212 0.000 0.770 9 L CB -1.131 40.948 42.059 0.032 0.000 0.914 9 L HN -0.020 nan 8.230 nan 0.000 0.439 10 I N -0.499 120.151 120.570 0.133 0.000 2.252 10 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 10 I C 2.419 178.603 176.117 0.113 0.000 1.102 10 I CA 0.797 62.151 61.300 0.090 0.000 1.385 10 I CB -0.183 37.876 38.000 0.098 0.000 1.064 10 I HN 0.168 nan 8.210 nan 0.000 0.414 11 K N 0.044 120.529 120.400 0.141 0.000 2.063 11 K HA -0.260 4.060 4.320 -0.001 0.000 0.208 11 K C 2.049 178.718 176.600 0.115 0.000 1.048 11 K CA 1.705 58.062 56.287 0.116 0.000 0.928 11 K CB -0.959 31.609 32.500 0.113 0.000 0.713 11 K HN 0.400 nan 8.250 nan 0.000 0.442 12 H N 1.708 120.810 119.070 0.053 0.000 2.290 12 H HA -0.046 4.509 4.556 -0.001 0.000 0.298 12 H C 1.750 177.096 175.328 0.029 0.000 1.087 12 H CA 1.908 57.977 56.048 0.035 0.000 1.291 12 H CB 0.230 30.011 29.762 0.032 0.000 1.369 12 H HN -0.061 nan 8.280 nan 0.000 0.492 13 K N 0.076 120.461 120.400 -0.025 0.000 2.103 13 K HA -0.085 4.234 4.320 -0.001 0.000 0.207 13 K C 2.382 178.945 176.600 -0.062 0.000 1.048 13 K CA 1.091 57.331 56.287 -0.079 0.000 0.930 13 K CB -0.627 31.883 32.500 0.015 0.000 0.716 13 K HN 0.254 nan 8.250 nan 0.000 0.444 14 V N 2.561 122.471 119.914 -0.007 0.000 2.270 14 V HA -0.237 3.883 4.120 -0.001 0.000 0.245 14 V C 1.946 178.025 176.094 -0.025 0.000 1.043 14 V CA 1.756 64.065 62.300 0.015 0.000 1.014 14 V CB -0.515 31.338 31.823 0.049 0.000 0.645 14 V HN 0.308 nan 8.190 nan 0.000 0.447 15 N N 0.079 118.755 118.700 -0.040 0.000 2.223 15 N HA -0.139 4.600 4.740 -0.001 0.000 0.185 15 N C 1.851 177.303 175.510 -0.096 0.000 1.016 15 N CA 1.885 54.906 53.050 -0.049 0.000 0.863 15 N CB -0.616 37.858 38.487 -0.021 0.000 0.983 15 N HN 0.464 nan 8.380 nan 0.000 0.429 16 T N 0.924 115.364 114.554 -0.189 0.000 2.788 16 T HA -0.025 4.325 4.350 -0.001 0.000 0.268 16 T C 1.909 176.542 174.700 -0.112 0.000 1.044 16 T CA 1.235 63.212 62.100 -0.205 0.000 1.139 16 T CB -0.242 68.416 68.868 -0.350 0.000 0.867 16 T HN 0.349 nan 8.240 nan 0.000 0.454 17 A N 1.420 124.188 122.820 -0.086 0.000 2.121 17 A HA -0.011 4.309 4.320 -0.001 0.000 0.218 17 A C 2.266 179.817 177.584 -0.054 0.000 1.154 17 A CA 0.815 52.819 52.037 -0.056 0.000 0.679 17 A CB -0.368 18.616 19.000 -0.027 0.000 0.795 17 A HN 0.409 nan 8.150 nan 0.000 0.458 18 R N -0.425 120.043 120.500 -0.053 0.000 2.236 18 R HA 0.157 4.497 4.340 -0.001 0.000 0.208 18 R C -0.128 176.142 176.300 -0.051 0.000 1.036 18 R CA 0.178 56.248 56.100 -0.051 0.000 1.001 18 R CB -0.251 30.024 30.300 -0.041 0.000 0.896 18 R HN 0.468 nan 8.270 nan 0.000 0.464 19 I N 2.358 122.898 120.570 -0.049 0.000 2.578 19 I HA -0.096 4.074 4.170 -0.001 0.000 0.286 19 I C 1.480 177.576 176.117 -0.036 0.000 1.126 19 I CA 0.008 61.285 61.300 -0.038 0.000 1.380 19 I CB 0.823 38.801 38.000 -0.037 0.000 1.408 19 I HN 0.025 nan 8.210 nan 0.000 0.532 20 Q N 4.952 124.735 119.800 -0.029 0.000 2.167 20 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 20 Q C 1.036 177.030 176.000 -0.011 0.000 0.970 20 Q CA 1.437 57.229 55.803 -0.019 0.000 0.855 20 Q CB 0.076 28.810 28.738 -0.007 0.000 0.911 20 Q HN 0.744 nan 8.270 nan 0.000 0.438 21 D N 0.163 120.557 120.400 -0.011 0.000 2.870 21 D HA 0.013 4.653 4.640 -0.001 0.000 0.241 21 D C -0.488 175.804 176.300 -0.012 0.000 1.234 21 D CA 0.075 54.070 54.000 -0.008 0.000 0.844 21 D CB -0.519 40.279 40.800 -0.004 0.000 1.051 21 D HN 0.167 nan 8.370 nan 0.000 0.469 22 T N -2.660 111.883 114.554 -0.018 0.000 2.940 22 T HA 0.507 4.857 4.350 -0.001 0.000 0.288 22 T C 0.444 175.131 174.700 -0.022 0.000 1.033 22 T CA -0.817 61.271 62.100 -0.021 0.000 1.033 22 T CB 1.745 70.596 68.868 -0.028 0.000 1.079 22 T HN 0.131 nan 8.240 nan 0.000 0.496 23 S N 0.766 116.455 115.700 -0.019 0.000 2.600 23 S HA 0.507 4.977 4.470 -0.001 0.000 0.265 23 S C 1.750 176.332 174.600 -0.029 0.000 1.325 23 S CA -0.448 57.741 58.200 -0.019 0.000 1.002 23 S CB 0.432 63.625 63.200 -0.012 0.000 0.921 23 S HN 1.153 nan 8.310 nan 0.000 0.554 24 A N 0.552 123.354 122.820 -0.030 0.000 1.933 24 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 24 A C 2.122 179.686 177.584 -0.034 0.000 1.175 24 A CA 1.663 53.672 52.037 -0.047 0.000 0.628 24 A CB -1.207 17.771 19.000 -0.036 0.000 0.814 24 A HN 1.026 nan 8.150 nan 0.000 0.444 25 E N -0.141 120.052 120.200 -0.012 0.000 2.049 25 E HA -0.323 4.027 4.350 -0.001 0.000 0.198 25 E C 2.040 178.636 176.600 -0.007 0.000 1.007 25 E CA 1.910 58.309 56.400 -0.001 0.000 0.809 25 E CB -0.111 29.591 29.700 0.003 0.000 0.749 25 E HN 0.456 nan 8.360 nan 0.000 0.450 26 K N 0.864 121.256 120.400 -0.013 0.000 2.057 26 K HA -0.093 4.227 4.320 -0.001 0.000 0.206 26 K C 2.155 178.741 176.600 -0.023 0.000 1.050 26 K CA 1.132 57.410 56.287 -0.015 0.000 0.935 26 K CB -0.586 31.904 32.500 -0.017 0.000 0.715 26 K HN 0.256 nan 8.250 nan 0.000 0.439 27 L N 0.339 121.539 121.223 -0.039 0.000 2.056 27 L HA -0.153 4.187 4.340 -0.001 0.000 0.207 27 L C 2.300 179.141 176.870 -0.048 0.000 1.078 27 L CA 1.487 56.295 54.840 -0.053 0.000 0.749 27 L CB -0.207 41.803 42.059 -0.082 0.000 0.901 27 L HN 0.255 nan 8.230 nan 0.000 0.433 28 R N -0.193 120.277 120.500 -0.049 0.000 2.081 28 R HA -0.236 4.104 4.340 -0.001 0.000 0.235 28 R C 2.307 178.620 176.300 0.022 0.000 1.131 28 R CA 1.744 57.831 56.100 -0.021 0.000 0.960 28 R CB -0.191 30.113 30.300 0.007 0.000 0.856 28 R HN 0.286 nan 8.270 nan 0.000 0.436 29 K N -0.087 120.322 120.400 0.016 0.000 2.103 29 K HA -0.073 4.246 4.320 -0.001 0.000 0.204 29 K C 1.808 178.424 176.600 0.026 0.000 1.052 29 K CA 1.568 57.869 56.287 0.024 0.000 0.945 29 K CB 0.108 32.615 32.500 0.012 0.000 0.722 29 K HN 0.039 nan 8.250 nan 0.000 0.443 30 T N 1.791 116.353 114.554 0.014 0.000 2.652 30 T HA -0.137 4.212 4.350 -0.001 0.000 0.267 30 T C 1.708 176.443 174.700 0.058 0.000 1.039 30 T CA 1.464 63.572 62.100 0.013 0.000 1.153 30 T CB -0.179 68.679 68.868 -0.016 0.000 0.863 30 T HN 0.154 nan 8.240 nan 0.000 0.428 31 L N 0.837 122.112 121.223 0.087 0.000 2.083 31 L HA -0.091 4.249 4.340 -0.001 0.000 0.209 31 L C 2.713 179.756 176.870 0.288 0.000 1.083 31 L CA 1.305 56.276 54.840 0.218 0.000 0.752 31 L CB -0.531 41.602 42.059 0.123 0.000 0.899 31 L HN 0.282 nan 8.230 nan 0.000 0.433 32 K N 0.845 121.347 120.400 0.171 0.000 2.057 32 K HA -0.226 4.094 4.320 -0.001 0.000 0.207 32 K C 1.844 178.505 176.600 0.102 0.000 1.049 32 K CA 1.719 58.095 56.287 0.149 0.000 0.931 32 K CB 0.027 32.584 32.500 0.096 0.000 0.714 32 K HN 0.309 nan 8.250 nan 0.000 0.440 33 E N 0.475 120.713 120.200 0.063 0.000 2.106 33 E HA -0.171 4.179 4.350 -0.001 0.000 0.192 33 E C 1.894 178.498 176.600 0.007 0.000 0.984 33 E CA 0.922 57.329 56.400 0.012 0.000 0.806 33 E CB -0.046 29.640 29.700 -0.023 0.000 0.750 33 E HN 0.214 nan 8.360 nan 0.000 0.458 34 L N 0.324 121.564 121.223 0.027 0.000 2.141 34 L HA 0.031 4.371 4.340 -0.001 0.000 0.209 34 L C 2.058 178.810 176.870 -0.197 0.000 1.094 34 L CA 1.961 56.789 54.840 -0.019 0.000 0.763 34 L CB -0.756 41.350 42.059 0.079 0.000 0.908 34 L HN 0.089 nan 8.230 nan 0.000 0.437 35 G N -1.032 107.602 108.800 -0.277 0.000 2.422 35 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.218 35 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.218 35 G C 1.520 176.237 174.900 -0.305 0.000 1.146 35 G CA 0.837 45.548 45.100 -0.649 0.000 0.769 35 G HN 0.453 nan 8.290 nan 0.000 0.547 36 F N 1.408 121.208 119.950 -0.249 0.000 2.102 36 F HA 0.003 4.529 4.527 -0.001 0.000 0.298 36 F C 2.778 178.485 175.800 -0.155 0.000 1.105 36 F CA 1.495 59.384 58.000 -0.185 0.000 1.239 36 F CB -0.273 38.637 39.000 -0.150 0.000 0.991 36 F HN 0.078 nan 8.300 nan 0.000 0.474 37 M N -0.213 119.522 119.600 0.224 0.000 2.065 37 M HA -0.251 4.229 4.480 -0.001 0.000 0.259 37 M C 2.310 178.644 176.300 0.058 0.000 1.069 37 M CA 1.882 57.260 55.300 0.129 0.000 1.110 37 M CB -0.906 31.680 32.600 -0.023 0.000 1.328 37 M HN 0.196 nan 8.290 nan 0.000 0.405 38 L N -0.430 120.737 121.223 -0.093 0.000 1.989 38 L HA -0.214 4.125 4.340 -0.001 0.000 0.211 38 L C 2.489 179.244 176.870 -0.191 0.000 1.071 38 L CA 1.115 55.864 54.840 -0.151 0.000 0.749 38 L CB -0.861 41.020 42.059 -0.297 0.000 0.890 38 L HN 0.155 nan 8.230 nan 0.000 0.431 39 V N -1.190 118.595 119.914 -0.215 0.000 2.407 39 V HA -0.317 3.803 4.120 -0.001 0.000 0.248 39 V C 2.204 178.209 176.094 -0.150 0.000 1.055 39 V CA 1.692 63.877 62.300 -0.192 0.000 1.049 39 V CB -0.740 30.974 31.823 -0.182 0.000 0.662 39 V HN 0.393 nan 8.190 nan 0.000 0.455 40 Y N 1.510 121.680 120.300 -0.217 0.000 2.097 40 Y HA -0.231 4.319 4.550 -0.001 0.000 0.282 40 Y C 2.642 178.458 175.900 -0.140 0.000 1.152 40 Y CA 2.036 60.049 58.100 -0.145 0.000 1.136 40 Y CB -0.230 38.233 38.460 0.005 0.000 0.975 40 Y HN 0.238 nan 8.280 nan 0.000 0.498 41 E N 0.196 120.328 120.200 -0.114 0.000 2.110 41 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 41 E C 2.339 178.682 176.600 -0.428 0.000 0.988 41 E CA 1.152 57.429 56.400 -0.205 0.000 0.804 41 E CB -0.649 29.041 29.700 -0.017 0.000 0.745 41 E HN 0.571 nan 8.360 nan 0.000 0.458 42 A N 0.599 123.004 122.820 -0.691 0.000 2.121 42 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 42 A C 1.925 179.093 177.584 -0.693 0.000 1.154 42 A CA 0.668 51.893 52.037 -1.354 0.000 0.679 42 A CB -0.204 18.107 19.000 -1.148 0.000 0.795 42 A HN 0.151 nan 8.150 nan 0.000 0.458 43 L N -1.284 119.692 121.223 -0.413 0.000 2.965 43 L HA 0.175 4.514 4.340 -0.001 0.000 0.254 43 L C 1.748 178.477 176.870 -0.235 0.000 1.220 43 L CA -0.026 54.658 54.840 -0.261 0.000 1.023 43 L CB 0.037 41.981 42.059 -0.192 0.000 1.355 43 L HN 0.360 nan 8.230 nan 0.000 0.545 44 K N 1.331 121.575 120.400 -0.261 0.000 2.209 44 K HA -0.180 4.139 4.320 -0.001 0.000 0.204 44 K C 1.050 177.581 176.600 -0.114 0.000 1.048 44 K CA 1.735 57.890 56.287 -0.219 0.000 0.940 44 K CB 0.229 32.622 32.500 -0.178 0.000 0.729 44 K HN 0.371 nan 8.250 nan 0.000 0.451 45 D N 0.122 120.480 120.400 -0.070 0.000 2.427 45 D HA -0.004 4.635 4.640 -0.001 0.000 0.224 45 D C 0.135 176.414 176.300 -0.035 0.000 1.157 45 D CA -0.425 53.557 54.000 -0.030 0.000 0.828 45 D CB -0.315 40.493 40.800 0.012 0.000 0.974 45 D HN 0.048 nan 8.370 nan 0.000 0.498 46 I N 0.520 121.055 120.570 -0.060 0.000 2.696 46 I HA 0.160 4.330 4.170 -0.001 0.000 0.284 46 I C -0.414 175.683 176.117 -0.034 0.000 1.129 46 I CA -0.727 60.542 61.300 -0.052 0.000 1.410 46 I CB 0.713 38.671 38.000 -0.071 0.000 1.399 46 I HN -0.056 nan 8.210 nan 0.000 0.579 47 L N 7.609 128.818 121.223 -0.023 0.000 2.292 47 L HA 0.425 4.765 4.340 -0.001 0.000 0.284 47 L C -0.516 176.352 176.870 -0.003 0.000 1.065 47 L CA 0.159 54.992 54.840 -0.011 0.000 0.806 47 L CB 0.805 42.861 42.059 -0.006 0.000 1.175 47 L HN 0.443 nan 8.230 nan 0.000 0.431 48 L N 2.886 124.113 121.223 0.005 0.000 2.352 48 L HA 0.572 4.911 4.340 -0.001 0.000 0.269 48 L C -0.136 176.758 176.870 0.040 0.000 1.034 48 L CA -0.690 54.164 54.840 0.024 0.000 0.806 48 L CB 1.706 43.772 42.059 0.011 0.000 1.244 48 L HN 0.569 nan 8.230 nan 0.000 0.447 49 E N 1.142 121.387 120.200 0.076 0.000 2.222 49 E HA 0.198 4.547 4.350 -0.001 0.000 0.267 49 E C -1.176 175.506 176.600 0.136 0.000 0.884 49 E CA -0.676 55.774 56.400 0.082 0.000 0.764 49 E CB 2.004 31.745 29.700 0.069 0.000 1.169 49 E HN 0.556 nan 8.360 nan 0.000 0.413 50 E N 3.548 123.810 120.200 0.104 0.000 2.344 50 E HA 0.144 4.494 4.350 -0.001 0.000 0.270 50 E C -1.104 175.579 176.600 0.138 0.000 1.021 50 E CA 0.124 56.600 56.400 0.127 0.000 0.887 50 E CB 0.651 30.386 29.700 0.059 0.000 0.997 50 E HN 0.315 nan 8.360 nan 0.000 0.429 51 K N 3.302 123.828 120.400 0.209 0.000 2.523 51 K HA 0.203 4.523 4.320 -0.001 0.000 0.257 51 K C -1.182 175.494 176.600 0.126 0.000 0.932 51 K CA -0.782 55.575 56.287 0.117 0.000 0.812 51 K CB 2.033 34.551 32.500 0.030 0.000 1.326 51 K HN 0.460 nan 8.250 nan 0.000 0.433 52 E N 2.412 122.644 120.200 0.053 0.000 2.259 52 E HA 0.330 4.679 4.350 -0.001 0.000 0.281 52 E C -0.832 175.799 176.600 0.053 0.000 1.027 52 E CA -0.705 55.727 56.400 0.054 0.000 0.838 52 E CB 1.072 30.782 29.700 0.017 0.000 1.066 52 E HN 0.420 nan 8.360 nan 0.000 0.401 53 V N 1.346 121.331 119.914 0.117 0.000 3.160 53 V HA 0.601 4.720 4.120 -0.001 0.000 0.310 53 V C -0.673 175.497 176.094 0.127 0.000 1.181 53 V CA -1.261 61.101 62.300 0.103 0.000 1.047 53 V CB 1.812 33.712 31.823 0.129 0.000 1.068 53 V HN 0.693 nan 8.190 nan 0.000 0.441 54 R N 1.456 122.013 120.500 0.095 0.000 2.229 54 R HA 0.630 4.970 4.340 -0.001 0.000 0.332 54 R C 0.173 176.549 176.300 0.127 0.000 0.989 54 R CA 0.318 56.472 56.100 0.091 0.000 0.842 54 R CB 1.235 31.568 30.300 0.056 0.000 1.119 54 R HN 1.172 nan 8.270 nan 0.000 0.456 55 T N 0.588 115.231 114.554 0.148 0.000 2.892 55 T HA 0.194 4.543 4.350 -0.001 0.000 0.280 55 T C 1.488 176.303 174.700 0.192 0.000 1.004 55 T CA -0.822 61.404 62.100 0.211 0.000 0.950 55 T CB 0.494 69.522 68.868 0.268 0.000 1.309 55 T HN 0.801 nan 8.240 nan 0.000 0.592 56 W N 1.150 122.479 121.300 0.049 0.000 2.468 56 W HA 0.087 4.746 4.660 -0.001 0.000 0.262 56 W C 0.896 177.438 176.519 0.038 0.000 1.241 56 W CA 0.548 57.914 57.345 0.035 0.000 1.232 56 W CB -1.129 28.347 29.460 0.027 0.000 1.124 56 W HN 0.672 nan 8.180 nan 0.000 0.597 57 I N -0.993 119.212 120.570 -0.608 0.000 3.531 57 I HA 0.744 4.914 4.170 -0.001 0.000 0.341 57 I C 0.487 176.439 176.117 -0.274 0.000 1.550 57 I CA 0.007 60.935 61.300 -0.619 0.000 1.087 57 I CB 0.017 37.420 38.000 -0.995 0.000 1.408 57 I HN 0.028 nan 8.210 nan 0.000 0.484 58 G N 1.607 110.329 108.800 -0.129 0.000 2.712 58 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.683 58 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.683 58 G C -0.694 174.199 174.900 -0.012 0.000 1.320 58 G CA -0.844 44.219 45.100 -0.060 0.000 0.847 58 G HN 0.427 nan 8.290 nan 0.000 0.553 59 N N 0.977 119.676 118.700 -0.001 0.000 2.374 59 N HA 0.369 5.108 4.740 -0.001 0.000 0.241 59 N C 0.260 175.781 175.510 0.017 0.000 1.262 59 N CA 0.520 53.583 53.050 0.022 0.000 0.880 59 N CB 0.573 39.062 38.487 0.004 0.000 1.105 59 N HN 0.621 nan 8.380 nan 0.000 0.438 60 K N 1.330 121.755 120.400 0.042 0.000 2.607 60 K HA 0.340 4.660 4.320 -0.001 0.000 0.287 60 K C -0.773 175.752 176.600 -0.125 0.000 0.996 60 K CA -0.579 55.672 56.287 -0.061 0.000 0.876 60 K CB 2.118 34.641 32.500 0.038 0.000 1.496 60 K HN 0.461 nan 8.250 nan 0.000 0.415 61 R N 0.979 121.241 120.500 -0.396 0.000 2.445 61 R HA 0.632 4.972 4.340 -0.001 0.000 0.308 61 R C -0.772 175.167 176.300 -0.602 0.000 0.961 61 R CA -0.523 55.410 56.100 -0.280 0.000 0.862 61 R CB 0.866 31.065 30.300 -0.169 0.000 1.144 61 R HN 0.322 nan 8.270 nan 0.000 0.447 62 F N -0.004 120.049 119.950 0.172 0.000 2.643 62 F HA 0.333 4.860 4.527 -0.001 0.000 0.314 62 F C 0.039 175.843 175.800 0.007 0.000 1.096 62 F CA -1.150 56.876 58.000 0.043 0.000 0.953 62 F CB 1.519 40.481 39.000 -0.064 0.000 1.345 62 F HN 0.277 nan 8.300 nan 0.000 0.468 63 N N 1.258 119.974 118.700 0.027 0.000 2.444 63 N HA 0.292 5.032 4.740 -0.001 0.000 0.271 63 N C -1.560 173.806 175.510 -0.240 0.000 1.069 63 N CA -0.079 52.961 53.050 -0.016 0.000 0.965 63 N CB 0.847 39.327 38.487 -0.012 0.000 1.092 63 N HN 0.437 nan 8.380 nan 0.000 0.476 64 Y N 0.323 120.665 120.300 0.070 0.000 2.536 64 Y HA 0.372 4.921 4.550 -0.001 0.000 0.347 64 Y C 0.123 176.037 175.900 0.023 0.000 1.000 64 Y CA -1.107 57.021 58.100 0.047 0.000 1.051 64 Y CB 1.375 39.864 38.460 0.049 0.000 1.259 64 Y HN 0.305 nan 8.280 nan 0.000 0.468 65 L N 2.983 124.304 121.223 0.163 0.000 2.371 65 L HA 0.380 4.719 4.340 -0.001 0.000 0.272 65 L C -0.263 176.653 176.870 0.076 0.000 1.124 65 L CA -0.179 54.709 54.840 0.079 0.000 0.816 65 L CB 0.464 42.547 42.059 0.040 0.000 1.129 65 L HN 0.552 nan 8.230 nan 0.000 0.448 66 N N 4.298 123.018 118.700 0.033 0.000 2.868 66 N HA 0.066 4.806 4.740 -0.001 0.000 0.252 66 N C 0.550 176.051 175.510 -0.016 0.000 1.130 66 N CA -0.023 53.035 53.050 0.013 0.000 1.026 66 N CB 0.555 39.043 38.487 0.001 0.000 1.335 66 N HN 0.722 nan 8.380 nan 0.000 0.516 67 E N 0.975 121.171 120.200 -0.007 0.000 2.136 67 E HA -0.247 4.102 4.350 -0.001 0.000 0.202 67 E C 0.478 177.044 176.600 -0.057 0.000 1.019 67 E CA 1.488 57.870 56.400 -0.029 0.000 0.819 67 E CB 0.149 29.848 29.700 -0.001 0.000 0.739 67 E HN 0.462 nan 8.360 nan 0.000 0.458 68 E N 0.374 120.550 120.200 -0.041 0.000 2.515 68 E HA -0.115 4.235 4.350 -0.001 0.000 0.201 68 E C 1.314 177.873 176.600 -0.069 0.000 1.071 68 E CA 0.427 56.797 56.400 -0.049 0.000 0.880 68 E CB 0.125 29.807 29.700 -0.030 0.000 0.828 68 E HN 0.166 nan 8.360 nan 0.000 0.540 69 E N -0.219 119.935 120.200 -0.078 0.000 2.442 69 E HA 0.017 4.367 4.350 -0.001 0.000 0.195 69 E C 0.116 176.635 176.600 -0.136 0.000 1.030 69 E CA 0.203 56.551 56.400 -0.086 0.000 0.869 69 E CB 0.403 30.065 29.700 -0.064 0.000 0.857 69 E HN 0.162 nan 8.360 nan 0.000 0.505 70 I N 1.064 121.517 120.570 -0.194 0.000 2.437 70 I HA 0.197 4.367 4.170 -0.001 0.000 0.298 70 I C 0.063 175.942 176.117 -0.397 0.000 0.984 70 I CA -1.306 59.798 61.300 -0.327 0.000 1.214 70 I CB 1.576 39.314 38.000 -0.437 0.000 1.365 70 I HN -0.375 nan 8.210 nan 0.000 0.469 71 V N 6.422 126.082 119.914 -0.424 0.000 2.483 71 V HA 0.407 4.526 4.120 -0.001 0.000 0.297 71 V C -0.583 175.275 176.094 -0.393 0.000 1.027 71 V CA -0.630 61.462 62.300 -0.345 0.000 0.855 71 V CB 1.542 33.246 31.823 -0.198 0.000 0.995 71 V HN 0.323 nan 8.190 nan 0.000 0.424 72 F N 3.670 123.540 119.950 -0.133 0.000 2.394 72 F HA 0.585 5.112 4.527 -0.001 0.000 0.340 72 F C 0.347 176.030 175.800 -0.195 0.000 1.105 72 F CA -0.786 57.128 58.000 -0.143 0.000 1.124 72 F CB 1.807 40.726 39.000 -0.134 0.000 1.145 72 F HN 0.167 nan 8.300 nan 0.000 0.505 73 V N 5.282 125.226 119.914 0.051 0.000 2.320 73 V HA 0.265 4.384 4.120 -0.001 0.000 0.268 73 V C -2.367 173.717 176.094 -0.016 0.000 1.021 73 V CA -1.674 60.591 62.300 -0.058 0.000 0.813 73 V CB 0.862 32.655 31.823 -0.051 0.000 1.054 73 V HN 0.487 nan 8.190 nan 0.000 0.444 74 P HA 0.302 nan 4.420 nan 0.000 0.276 74 P C -0.464 176.877 177.300 0.069 0.000 1.243 74 P CA -0.218 62.898 63.100 0.027 0.000 0.768 74 P CB 1.301 33.020 31.700 0.031 0.000 0.856 75 I N 4.487 125.109 120.570 0.086 0.000 2.347 75 I HA 0.066 4.236 4.170 -0.001 0.000 0.294 75 I C 0.928 177.119 176.117 0.123 0.000 1.090 75 I CA -0.014 61.351 61.300 0.108 0.000 1.314 75 I CB -0.308 37.750 38.000 0.097 0.000 1.423 75 I HN 0.139 nan 8.210 nan 0.000 0.503 76 L N 6.913 128.233 121.223 0.161 0.000 2.485 76 L HA 0.156 4.495 4.340 -0.001 0.000 0.275 76 L C 1.435 178.386 176.870 0.136 0.000 1.207 76 L CA 0.052 54.980 54.840 0.147 0.000 0.855 76 L CB 0.239 42.392 42.059 0.157 0.000 1.114 76 L HN 0.655 nan 8.230 nan 0.000 0.485 77 R N 1.925 122.504 120.500 0.132 0.000 2.146 77 R HA 0.076 4.416 4.340 -0.001 0.000 0.206 77 R C 2.182 178.610 176.300 0.215 0.000 1.049 77 R CA 0.883 57.071 56.100 0.146 0.000 1.029 77 R CB -0.110 30.300 30.300 0.184 0.000 0.949 77 R HN 0.847 nan 8.270 nan 0.000 0.471 78 A N 1.111 124.024 122.820 0.155 0.000 1.948 78 A HA -0.130 4.190 4.320 -0.001 0.000 0.220 78 A C 2.292 179.858 177.584 -0.030 0.000 1.177 78 A CA 1.886 53.961 52.037 0.064 0.000 0.636 78 A CB -1.233 17.755 19.000 -0.021 0.000 0.815 78 A HN 0.451 nan 8.150 nan 0.000 0.449 79 G N -0.474 108.324 108.800 -0.004 0.000 2.470 79 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.220 79 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.220 79 G C 1.376 176.290 174.900 0.023 0.000 1.121 79 G CA 1.031 46.110 45.100 -0.034 0.000 0.766 79 G HN 0.541 nan 8.290 nan 0.000 0.553 80 L N 2.124 123.401 121.223 0.090 0.000 2.187 80 L HA -0.074 4.265 4.340 -0.001 0.000 0.213 80 L C 2.900 179.852 176.870 0.137 0.000 1.100 80 L CA 2.222 57.134 54.840 0.119 0.000 0.765 80 L CB -0.418 41.700 42.059 0.098 0.000 0.904 80 L HN 0.296 nan 8.230 nan 0.000 0.437 81 S N -1.871 113.893 115.700 0.105 0.000 2.474 81 S HA -0.099 4.371 4.470 -0.001 0.000 0.235 81 S C 1.689 176.407 174.600 0.197 0.000 0.997 81 S CA 0.637 58.890 58.200 0.089 0.000 0.949 81 S CB -0.709 62.443 63.200 -0.081 0.000 0.766 81 S HN 0.369 nan 8.310 nan 0.000 0.517 82 F N 0.801 120.755 119.950 0.008 0.000 2.530 82 F HA 0.408 4.935 4.527 -0.001 0.000 0.292 82 F C 1.790 177.507 175.800 -0.139 0.000 1.109 82 F CA -1.141 56.823 58.000 -0.059 0.000 1.450 82 F CB -0.950 38.007 39.000 -0.071 0.000 1.114 82 F HN 0.235 nan 8.300 nan 0.000 0.560 83 L N 0.534 121.805 121.223 0.081 0.000 2.013 83 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 83 L C 2.337 179.139 176.870 -0.112 0.000 1.073 83 L CA 1.982 56.778 54.840 -0.074 0.000 0.753 83 L CB -0.703 41.361 42.059 0.007 0.000 0.890 83 L HN -0.053 nan 8.230 nan 0.000 0.432 84 E N -0.244 119.952 120.200 -0.007 0.000 2.077 84 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 84 E C 2.086 178.668 176.600 -0.030 0.000 0.989 84 E CA 1.278 57.678 56.400 -0.001 0.000 0.800 84 E CB -0.662 29.067 29.700 0.048 0.000 0.746 84 E HN 0.646 nan 8.360 nan 0.000 0.452 85 G N 0.691 109.480 108.800 -0.017 0.000 2.421 85 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.217 85 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.217 85 G C 1.713 176.489 174.900 -0.207 0.000 1.143 85 G CA 0.960 46.061 45.100 0.001 0.000 0.784 85 G HN 0.371 nan 8.290 nan 0.000 0.541 86 A N 0.664 123.246 122.820 -0.395 0.000 1.933 86 A HA 0.123 4.443 4.320 -0.001 0.000 0.218 86 A C 2.324 179.480 177.584 -0.713 0.000 1.175 86 A CA 0.994 52.552 52.037 -0.799 0.000 0.628 86 A CB -0.338 17.837 19.000 -1.375 0.000 0.814 86 A HN 0.351 nan 8.150 nan 0.000 0.444 87 L N -0.802 120.165 121.223 -0.427 0.000 2.376 87 L HA -0.167 4.172 4.340 -0.001 0.000 0.219 87 L C 2.657 179.484 176.870 -0.072 0.000 1.133 87 L CA 0.772 55.534 54.840 -0.129 0.000 0.816 87 L CB -0.419 41.613 42.059 -0.045 0.000 0.933 87 L HN 0.508 nan 8.230 nan 0.000 0.449 88 Q N -0.650 119.078 119.800 -0.120 0.000 2.123 88 Q HA -0.129 4.211 4.340 -0.001 0.000 0.199 88 Q C 2.354 178.249 176.000 -0.175 0.000 0.966 88 Q CA 1.158 56.936 55.803 -0.041 0.000 0.845 88 Q CB 0.011 28.855 28.738 0.177 0.000 0.907 88 Q HN 0.377 nan 8.270 nan 0.000 0.439 89 V N 0.199 119.823 119.914 -0.484 0.000 2.307 89 V HA -0.112 4.007 4.120 -0.001 0.000 0.245 89 V C 1.065 177.097 176.094 -0.104 0.000 1.045 89 V CA 1.095 63.130 62.300 -0.442 0.000 1.024 89 V CB 0.092 31.608 31.823 -0.511 0.000 0.651 89 V HN 0.057 nan 8.190 nan 0.000 0.449 90 V N 0.839 120.762 119.914 0.016 0.000 2.320 90 V HA 0.267 4.386 4.120 -0.001 0.000 0.268 90 V C -1.848 174.320 176.094 0.123 0.000 1.021 90 V CA -0.921 61.433 62.300 0.090 0.000 0.813 90 V CB 0.964 32.860 31.823 0.122 0.000 1.054 90 V HN 0.304 nan 8.190 nan 0.000 0.444 91 P HA -0.096 nan 4.420 nan 0.000 0.216 91 P C 0.927 178.266 177.300 0.065 0.000 1.150 91 P CA 1.325 64.461 63.100 0.061 0.000 0.843 91 P CB 0.189 31.916 31.700 0.044 0.000 0.787 92 N N -1.124 117.606 118.700 0.049 0.000 2.279 92 N HA 0.206 4.946 4.740 -0.001 0.000 0.226 92 N C 0.315 175.835 175.510 0.015 0.000 1.126 92 N CA -0.083 52.986 53.050 0.033 0.000 0.846 92 N CB 0.302 38.800 38.487 0.018 0.000 1.050 92 N HN 0.065 nan 8.380 nan 0.000 0.502 93 A N 0.973 123.809 122.820 0.026 0.000 2.386 93 A HA 0.248 4.568 4.320 -0.001 0.000 0.246 93 A C 0.675 178.247 177.584 -0.020 0.000 1.089 93 A CA 0.020 52.022 52.037 -0.059 0.000 0.790 93 A CB 0.745 19.643 19.000 -0.170 0.000 1.042 93 A HN -0.035 nan 8.150 nan 0.000 0.497 94 K N -0.285 120.066 120.400 -0.081 0.000 2.090 94 K HA 0.579 4.898 4.320 -0.001 0.000 0.250 94 K C -0.941 175.633 176.600 -0.043 0.000 1.004 94 K CA -0.435 55.827 56.287 -0.043 0.000 0.919 94 K CB 1.415 33.876 32.500 -0.065 0.000 1.045 94 K HN 0.337 nan 8.250 nan 0.000 0.471 95 V N 0.670 120.561 119.914 -0.039 0.000 2.525 95 V HA 0.456 4.575 4.120 -0.001 0.000 0.299 95 V C 0.268 176.150 176.094 -0.352 0.000 1.034 95 V CA -1.008 61.184 62.300 -0.180 0.000 0.863 95 V CB 1.809 33.525 31.823 -0.178 0.000 0.999 95 V HN 0.874 nan 8.190 nan 0.000 0.423 96 G N 3.009 111.548 108.800 -0.435 0.000 2.417 96 G HA2 0.775 4.734 3.960 -0.001 0.000 0.334 96 G HA3 0.775 4.734 3.960 -0.001 0.000 0.334 96 G C -1.438 173.109 174.900 -0.588 0.000 1.150 96 G CA -0.398 44.504 45.100 -0.330 0.000 0.923 96 G HN 0.389 nan 8.290 nan 0.000 0.485 97 F N -0.182 119.768 119.950 0.001 0.000 2.540 97 F HA 0.566 5.092 4.527 -0.001 0.000 0.317 97 F C -0.095 175.710 175.800 0.008 0.000 1.104 97 F CA -0.817 57.215 58.000 0.054 0.000 0.913 97 F CB 2.438 41.535 39.000 0.161 0.000 1.170 97 F HN 0.066 nan 8.300 nan 0.000 0.450 98 L N 2.651 124.011 121.223 0.229 0.000 2.406 98 L HA 0.568 4.908 4.340 -0.001 0.000 0.270 98 L C 0.128 177.146 176.870 0.247 0.000 0.982 98 L CA -0.787 54.152 54.840 0.165 0.000 0.843 98 L CB 1.980 44.091 42.059 0.086 0.000 1.225 98 L HN 0.858 nan 8.230 nan 0.000 0.412 99 G N 5.248 114.247 108.800 0.331 0.000 2.457 99 G HA2 0.596 4.556 3.960 -0.001 0.000 0.316 99 G HA3 0.596 4.556 3.960 -0.001 0.000 0.316 99 G C -0.375 174.685 174.900 0.266 0.000 1.030 99 G CA -0.133 45.169 45.100 0.337 0.000 1.073 99 G HN 0.427 nan 8.290 nan 0.000 0.430 100 I N 1.357 122.049 120.570 0.203 0.000 2.530 100 I HA 0.551 4.721 4.170 -0.001 0.000 0.297 100 I C -0.100 176.133 176.117 0.192 0.000 1.011 100 I CA -0.933 60.451 61.300 0.141 0.000 1.107 100 I CB 2.653 40.699 38.000 0.076 0.000 1.285 100 I HN 0.331 nan 8.210 nan 0.000 0.436 101 K N 5.312 125.835 120.400 0.206 0.000 2.498 101 K HA 0.474 4.794 4.320 -0.001 0.000 0.254 101 K C -1.181 175.526 176.600 0.178 0.000 0.933 101 K CA -0.835 55.602 56.287 0.250 0.000 0.806 101 K CB 2.557 35.311 32.500 0.423 0.000 1.301 101 K HN 0.576 nan 8.250 nan 0.000 0.432 102 R N 2.674 123.254 120.500 0.132 0.000 2.357 102 R HA 0.144 4.483 4.340 -0.001 0.000 0.296 102 R C -0.499 175.871 176.300 0.118 0.000 1.052 102 R CA -0.515 55.631 56.100 0.076 0.000 0.988 102 R CB 0.699 31.038 30.300 0.064 0.000 1.025 102 R HN 0.577 nan 8.270 nan 0.000 0.469 103 N N 3.226 121.982 118.700 0.093 0.000 2.401 103 N HA -0.042 4.697 4.740 -0.001 0.000 0.255 103 N C -0.705 174.856 175.510 0.085 0.000 1.110 103 N CA 0.112 53.245 53.050 0.139 0.000 0.949 103 N CB 0.980 39.575 38.487 0.179 0.000 1.110 103 N HN 0.525 nan 8.380 nan 0.000 0.490 104 E N 2.652 122.906 120.200 0.090 0.000 2.705 104 E HA -0.014 4.335 4.350 -0.001 0.000 0.272 104 E C 0.195 176.819 176.600 0.040 0.000 1.528 104 E CA 0.251 56.689 56.400 0.064 0.000 1.750 104 E CB 0.157 29.910 29.700 0.089 0.000 1.439 104 E HN 0.716 nan 8.360 nan 0.000 0.449 105 E N -0.934 119.288 120.200 0.036 0.000 2.820 105 E HA -0.057 4.293 4.350 -0.001 0.000 0.210 105 E C 1.271 177.880 176.600 0.015 0.000 1.005 105 E CA 0.668 57.082 56.400 0.025 0.000 1.678 105 E CB 0.402 30.127 29.700 0.040 0.000 2.013 105 E HN 0.258 nan 8.360 nan 0.000 1.011 106 T N -1.109 113.461 114.554 0.026 0.000 3.037 106 T HA 0.230 4.580 4.350 -0.001 0.000 0.251 106 T C 1.274 175.971 174.700 -0.004 0.000 1.079 106 T CA 0.283 62.392 62.100 0.015 0.000 1.067 106 T CB 0.269 69.158 68.868 0.034 0.000 0.948 106 T HN 0.261 nan 8.240 nan 0.000 0.496 107 L N -0.255 120.965 121.223 -0.006 0.000 4.560 107 L HA -0.130 4.209 4.340 -0.001 0.000 0.415 107 L C -0.528 176.323 176.870 -0.033 0.000 1.123 107 L CA 0.449 55.277 54.840 -0.020 0.000 0.991 107 L CB -1.557 40.483 42.059 -0.032 0.000 2.127 107 L HN 0.428 nan 8.230 nan 0.000 0.765 108 E N -0.075 120.093 120.200 -0.054 0.000 2.232 108 E HA 0.700 5.050 4.350 -0.001 0.000 0.265 108 E C -0.013 176.445 176.600 -0.236 0.000 1.001 108 E CA -0.340 55.986 56.400 -0.124 0.000 0.870 108 E CB 1.827 31.448 29.700 -0.131 0.000 1.175 108 E HN 0.051 nan 8.360 nan 0.000 0.407 109 S N 0.422 115.938 115.700 -0.307 0.000 2.607 109 S HA 0.563 5.032 4.470 -0.001 0.000 0.303 109 S C -0.692 173.553 174.600 -0.591 0.000 1.086 109 S CA -0.789 57.202 58.200 -0.348 0.000 0.995 109 S CB 1.092 64.217 63.200 -0.126 0.000 1.084 109 S HN 0.336 nan 8.310 nan 0.000 0.507 110 H N 0.521 119.508 119.070 -0.139 0.000 2.717 110 H HA 0.465 5.020 4.556 -0.001 0.000 0.366 110 H C -0.870 174.169 175.328 -0.480 0.000 1.132 110 H CA -0.562 55.294 56.048 -0.320 0.000 1.180 110 H CB 1.204 30.692 29.762 -0.456 0.000 1.678 110 H HN 0.403 nan 8.280 nan 0.000 0.537 111 I N 3.005 123.426 120.570 -0.248 0.000 2.304 111 I HA 0.025 4.195 4.170 -0.001 0.000 0.291 111 I C 0.068 176.059 176.117 -0.211 0.000 1.018 111 I CA -0.183 61.016 61.300 -0.168 0.000 1.260 111 I CB 0.605 38.582 38.000 -0.037 0.000 1.390 111 I HN 0.546 nan 8.210 nan 0.000 0.475 112 Y N 5.234 125.624 120.300 0.150 0.000 2.507 112 Y HA 0.150 4.700 4.550 -0.001 0.000 0.263 112 Y C 0.068 176.094 175.900 0.210 0.000 1.093 112 Y CA -0.228 57.959 58.100 0.147 0.000 1.285 112 Y CB 0.236 38.772 38.460 0.126 0.000 1.115 112 Y HN 0.476 nan 8.280 nan 0.000 0.533 113 Y N -0.010 120.401 120.300 0.184 0.000 2.396 113 Y HA 0.597 5.147 4.550 -0.001 0.000 0.332 113 Y C -1.038 174.929 175.900 0.110 0.000 1.034 113 Y CA -1.596 56.582 58.100 0.129 0.000 1.057 113 Y CB 1.881 40.413 38.460 0.120 0.000 1.220 113 Y HN -0.263 nan 8.280 nan 0.000 0.440 114 S N 5.978 121.442 115.700 -0.394 0.000 2.733 114 S HA 0.674 5.144 4.470 -0.001 0.000 0.294 114 S C -1.587 172.746 174.600 -0.444 0.000 1.149 114 S CA -0.598 57.406 58.200 -0.327 0.000 1.034 114 S CB 0.546 63.684 63.200 -0.102 0.000 1.015 114 S HN 0.697 nan 8.310 nan 0.000 0.486 115 R N 4.551 124.818 120.500 -0.389 0.000 2.607 115 R HA 0.537 4.876 4.340 -0.001 0.000 0.278 115 R C -1.607 174.684 176.300 -0.016 0.000 1.637 115 R CA -0.144 55.830 56.100 -0.210 0.000 1.325 115 R CB 0.303 30.462 30.300 -0.235 0.000 1.211 115 R HN 0.631 nan 8.270 nan 0.000 0.565 116 L N 4.011 125.190 121.223 -0.073 0.000 2.334 116 L HA 0.745 5.085 4.340 -0.001 0.000 0.273 116 L C -1.621 175.192 176.870 -0.095 0.000 1.013 116 L CA -1.913 52.867 54.840 -0.100 0.000 0.816 116 L CB 1.672 43.593 42.059 -0.229 0.000 1.278 116 L HN 0.438 nan 8.230 nan 0.000 0.431 117 P HA 0.235 nan 4.420 nan 0.000 0.284 117 P C -0.977 176.264 177.300 -0.098 0.000 1.292 117 P CA -0.614 62.450 63.100 -0.059 0.000 0.800 117 P CB 0.871 32.550 31.700 -0.036 0.000 1.188 118 E N -0.152 120.010 120.200 -0.062 0.000 2.415 118 E HA 0.045 4.394 4.350 -0.001 0.000 0.263 118 E C 0.213 176.770 176.600 -0.071 0.000 0.995 118 E CA 0.444 56.810 56.400 -0.056 0.000 0.915 118 E CB -0.215 29.471 29.700 -0.024 0.000 0.951 118 E HN 0.336 nan 8.360 nan 0.000 0.449 119 L N 3.371 124.553 121.223 -0.069 0.000 2.672 119 L HA 0.215 4.554 4.340 -0.001 0.000 0.236 119 L C 1.025 177.890 176.870 -0.008 0.000 1.092 119 L CA -0.271 54.535 54.840 -0.057 0.000 0.887 119 L CB -0.054 41.957 42.059 -0.080 0.000 1.168 119 L HN 0.401 nan 8.230 nan 0.000 0.502 120 K N 1.436 121.847 120.400 0.019 0.000 2.472 120 K HA 0.084 4.404 4.320 -0.001 0.000 0.280 120 K C 1.162 177.763 176.600 0.002 0.000 1.028 120 K CA 1.008 57.309 56.287 0.023 0.000 1.045 120 K CB 0.265 32.783 32.500 0.029 0.000 0.902 120 K HN 0.238 nan 8.250 nan 0.000 0.478 121 G N 3.021 111.822 108.800 0.001 0.000 2.189 121 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.267 121 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.267 121 G C -0.083 174.803 174.900 -0.022 0.000 0.975 121 G CA 0.446 45.541 45.100 -0.008 0.000 0.644 121 G HN 0.564 nan 8.290 nan 0.000 0.537 122 K N -0.267 120.114 120.400 -0.032 0.000 2.148 122 K HA 0.665 4.985 4.320 -0.001 0.000 0.239 122 K C 0.486 177.048 176.600 -0.064 0.000 1.018 122 K CA -0.805 55.447 56.287 -0.057 0.000 0.923 122 K CB 1.081 33.536 32.500 -0.074 0.000 1.117 122 K HN 0.199 nan 8.250 nan 0.000 0.477 123 I N 1.995 122.508 120.570 -0.096 0.000 2.337 123 I HA 0.115 4.284 4.170 -0.001 0.000 0.285 123 I C -0.344 175.687 176.117 -0.143 0.000 1.041 123 I CA -0.847 60.393 61.300 -0.100 0.000 1.199 123 I CB 1.307 39.242 38.000 -0.109 0.000 1.370 123 I HN 0.008 nan 8.210 nan 0.000 0.470 124 V N 7.344 127.196 119.914 -0.103 0.000 2.583 124 V HA 0.237 4.357 4.120 -0.001 0.000 0.287 124 V C 0.207 176.250 176.094 -0.085 0.000 1.051 124 V CA -0.418 61.816 62.300 -0.110 0.000 1.010 124 V CB 1.746 33.527 31.823 -0.070 0.000 0.988 124 V HN 0.380 nan 8.190 nan 0.000 0.478 125 V N 6.190 126.052 119.914 -0.086 0.000 2.357 125 V HA 0.382 4.502 4.120 -0.001 0.000 0.281 125 V C 0.049 176.193 176.094 0.082 0.000 1.015 125 V CA -0.412 61.893 62.300 0.009 0.000 0.827 125 V CB 1.301 33.153 31.823 0.049 0.000 1.018 125 V HN 0.630 nan 8.190 nan 0.000 0.432 126 I N 5.579 126.173 120.570 0.040 0.000 2.556 126 I HA 0.240 4.410 4.170 -0.001 0.000 0.284 126 I C -0.235 175.906 176.117 0.040 0.000 1.114 126 I CA 0.176 61.498 61.300 0.038 0.000 1.418 126 I CB 0.817 38.833 38.000 0.027 0.000 1.394 126 I HN 0.385 nan 8.210 nan 0.000 0.552 127 L N 6.093 127.367 121.223 0.085 0.000 2.325 127 L HA 0.525 4.865 4.340 -0.001 0.000 0.281 127 L C -0.888 176.079 176.870 0.162 0.000 1.004 127 L CA -0.343 54.599 54.840 0.169 0.000 0.823 127 L CB 1.584 43.759 42.059 0.194 0.000 1.236 127 L HN 0.521 nan 8.230 nan 0.000 0.415 128 D N 3.731 124.254 120.400 0.206 0.000 2.400 128 D HA 0.195 4.835 4.640 -0.001 0.000 0.197 128 D C -2.166 174.261 176.300 0.213 0.000 1.295 128 D CA -0.965 53.117 54.000 0.137 0.000 0.878 128 D CB 2.531 43.463 40.800 0.220 0.000 1.659 128 D HN 0.028 nan 8.370 nan 0.000 0.546 129 P HA -0.137 nan 4.420 nan 0.000 0.218 129 P C 0.196 177.586 177.300 0.149 0.000 1.154 129 P CA 1.611 64.659 63.100 -0.088 0.000 0.872 129 P CB 0.214 31.736 31.700 -0.296 0.000 0.790 130 M N -2.016 117.650 119.600 0.110 0.000 2.602 130 M HA 0.427 4.907 4.480 -0.001 0.000 0.312 130 M C -0.923 175.358 176.300 -0.032 0.000 1.181 130 M CA -0.970 54.365 55.300 0.059 0.000 0.910 130 M CB 2.637 35.251 32.600 0.023 0.000 1.723 130 M HN -0.349 nan 8.290 nan 0.000 0.459 131 L N 2.055 123.189 121.223 -0.148 0.000 2.462 131 L HA 0.644 4.983 4.340 -0.001 0.000 0.255 131 L C -0.222 176.584 176.870 -0.106 0.000 1.076 131 L CA 0.118 54.808 54.840 -0.250 0.000 0.920 131 L CB 0.530 42.253 42.059 -0.559 0.000 1.214 131 L HN 0.873 nan 8.230 nan 0.000 0.472 132 A N 2.242 125.034 122.820 -0.046 0.000 2.353 132 A HA 0.145 4.464 4.320 -0.001 0.000 0.218 132 A C 1.723 179.298 177.584 -0.016 0.000 1.760 132 A CA 1.209 53.240 52.037 -0.010 0.000 0.638 132 A CB -0.788 18.228 19.000 0.027 0.000 1.280 132 A HN 0.697 nan 8.150 nan 0.000 0.511 133 T N -3.537 111.012 114.554 -0.009 0.000 2.951 133 T HA 0.328 4.677 4.350 -0.001 0.000 0.268 133 T C 1.452 176.146 174.700 -0.009 0.000 1.073 133 T CA 1.568 63.661 62.100 -0.012 0.000 1.134 133 T CB -0.273 68.587 68.868 -0.013 0.000 0.884 133 T HN 2.100 nan 8.240 nan 0.000 0.479 134 G N 0.086 108.877 108.800 -0.014 0.000 2.141 134 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.231 134 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.231 134 G C 0.976 175.884 174.900 0.014 0.000 0.984 134 G CA 0.090 45.186 45.100 -0.007 0.000 0.660 134 G HN 0.913 nan 8.290 nan 0.000 0.525 135 G N -0.398 108.403 108.800 0.002 0.000 2.403 135 G HA2 0.078 4.037 3.960 -0.001 0.000 0.216 135 G HA3 0.078 4.037 3.960 -0.001 0.000 0.216 135 G C 1.576 176.470 174.900 -0.010 0.000 1.154 135 G CA 2.290 47.386 45.100 -0.005 0.000 0.784 135 G HN 0.567 nan 8.290 nan 0.000 0.538 136 T N 0.955 115.507 114.554 -0.003 0.000 2.812 136 T HA -0.067 4.283 4.350 -0.001 0.000 0.264 136 T C 2.216 176.924 174.700 0.015 0.000 1.042 136 T CA 1.011 63.115 62.100 0.006 0.000 1.140 136 T CB -0.161 68.724 68.868 0.029 0.000 0.870 136 T HN 0.123 nan 8.240 nan 0.000 0.445 137 L N 1.426 122.660 121.223 0.019 0.000 2.056 137 L HA 0.048 4.387 4.340 -0.001 0.000 0.207 137 L C 2.384 179.229 176.870 -0.041 0.000 1.078 137 L CA 1.840 56.688 54.840 0.013 0.000 0.749 137 L CB -0.683 41.393 42.059 0.030 0.000 0.901 137 L HN 0.253 nan 8.230 nan 0.000 0.433 138 E N -0.899 119.307 120.200 0.010 0.000 2.058 138 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 138 E C 2.049 178.671 176.600 0.035 0.000 0.997 138 E CA 1.955 58.400 56.400 0.075 0.000 0.801 138 E CB -0.055 29.753 29.700 0.181 0.000 0.746 138 E HN 0.393 nan 8.360 nan 0.000 0.450 139 V N 1.055 120.980 119.914 0.018 0.000 2.490 139 V HA -0.256 3.863 4.120 -0.001 0.000 0.250 139 V C 2.359 178.450 176.094 -0.005 0.000 1.061 139 V CA 1.718 64.022 62.300 0.007 0.000 1.064 139 V CB -0.702 31.106 31.823 -0.025 0.000 0.670 139 V HN 0.420 nan 8.190 nan 0.000 0.461 140 A N -0.212 122.595 122.820 -0.021 0.000 1.898 140 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 140 A C 2.212 179.759 177.584 -0.062 0.000 1.181 140 A CA 1.478 53.502 52.037 -0.022 0.000 0.620 140 A CB -0.458 18.537 19.000 -0.009 0.000 0.819 140 A HN 0.479 nan 8.150 nan 0.000 0.442 141 L N -0.779 120.347 121.223 -0.162 0.000 2.046 141 L HA -0.226 4.114 4.340 -0.001 0.000 0.208 141 L C 2.889 179.674 176.870 -0.142 0.000 1.077 141 L CA 1.561 56.218 54.840 -0.305 0.000 0.747 141 L CB -0.533 40.994 42.059 -0.887 0.000 0.896 141 L HN 0.380 nan 8.230 nan 0.000 0.432 142 R N -0.013 120.472 120.500 -0.025 0.000 2.094 142 R HA -0.249 4.090 4.340 -0.001 0.000 0.239 142 R C 2.234 178.561 176.300 0.045 0.000 1.137 142 R CA 1.846 57.995 56.100 0.082 0.000 0.943 142 R CB -0.476 29.885 30.300 0.103 0.000 0.850 142 R HN 0.233 nan 8.270 nan 0.000 0.433 143 E N 1.115 121.339 120.200 0.039 0.000 2.118 143 E HA -0.148 4.202 4.350 -0.001 0.000 0.195 143 E C 1.716 178.406 176.600 0.149 0.000 0.992 143 E CA 1.331 57.774 56.400 0.071 0.000 0.804 143 E CB -0.079 29.661 29.700 0.067 0.000 0.741 143 E HN 0.367 nan 8.360 nan 0.000 0.458 144 I N -0.306 120.328 120.570 0.107 0.000 2.339 144 I HA -0.148 4.021 4.170 -0.001 0.000 0.245 144 I C 1.842 178.051 176.117 0.154 0.000 1.096 144 I CA 0.231 61.627 61.300 0.160 0.000 1.408 144 I CB -0.198 37.821 38.000 0.031 0.000 1.092 144 I HN 0.148 nan 8.210 nan 0.000 0.423 145 L N 1.314 122.572 121.223 0.059 0.000 2.263 145 L HA -0.208 4.131 4.340 -0.001 0.000 0.216 145 L C 2.281 179.169 176.870 0.031 0.000 1.111 145 L CA 1.797 56.669 54.840 0.054 0.000 0.773 145 L CB -1.154 40.951 42.059 0.078 0.000 0.906 145 L HN 0.352 nan 8.230 nan 0.000 0.439 146 K N -0.836 119.549 120.400 -0.025 0.000 2.211 146 K HA -0.143 4.176 4.320 -0.001 0.000 0.203 146 K C 1.518 177.979 176.600 -0.232 0.000 1.050 146 K CA 0.938 57.131 56.287 -0.157 0.000 0.945 146 K CB -0.153 32.157 32.500 -0.317 0.000 0.732 146 K HN 0.447 nan 8.250 nan 0.000 0.451 147 H N -0.057 119.013 119.070 0.000 0.000 2.543 147 H HA 0.121 4.677 4.556 -0.001 0.000 0.269 147 H C 0.040 175.365 175.328 -0.004 0.000 1.005 147 H CA 0.266 56.311 56.048 -0.004 0.000 1.146 147 H CB 0.410 30.165 29.762 -0.012 0.000 1.353 147 H HN 0.011 nan 8.280 nan 0.000 0.595 148 S N 0.959 116.700 115.700 0.067 0.000 3.667 148 S HA -0.101 4.369 4.470 -0.001 0.000 0.405 148 S C -2.527 172.100 174.600 0.045 0.000 0.913 148 S CA -0.294 57.933 58.200 0.045 0.000 1.288 148 S CB -0.579 62.638 63.200 0.028 0.000 0.905 148 S HN 0.405 nan 8.310 nan 0.000 0.550 149 P HA 0.236 nan 4.420 nan 0.000 0.277 149 P C 1.092 178.399 177.300 0.011 0.000 1.240 149 P CA -0.758 62.354 63.100 0.020 0.000 0.798 149 P CB 0.958 32.664 31.700 0.011 0.000 0.979 150 L N 1.296 122.519 121.223 -0.001 0.000 2.141 150 L HA 0.106 4.445 4.340 -0.001 0.000 0.209 150 L C 0.697 177.569 176.870 0.003 0.000 1.094 150 L CA 1.899 56.739 54.840 -0.001 0.000 0.763 150 L CB -0.662 41.391 42.059 -0.010 0.000 0.908 150 L HN 0.489 nan 8.230 nan 0.000 0.437 151 K N -1.618 118.780 120.400 -0.003 0.000 2.598 151 K HA 0.498 4.818 4.320 -0.001 0.000 0.271 151 K C -1.975 174.625 176.600 -0.000 0.000 0.947 151 K CA -0.685 55.605 56.287 0.006 0.000 0.854 151 K CB 1.870 34.373 32.500 0.006 0.000 1.401 151 K HN -0.276 nan 8.250 nan 0.000 0.415 152 V N 3.428 123.352 119.914 0.016 0.000 2.483 152 V HA 0.476 4.596 4.120 -0.001 0.000 0.297 152 V C -0.811 175.314 176.094 0.052 0.000 1.027 152 V CA -0.811 61.495 62.300 0.011 0.000 0.855 152 V CB 1.634 33.451 31.823 -0.010 0.000 0.995 152 V HN 0.684 nan 8.190 nan 0.000 0.424 153 K N 2.001 122.439 120.400 0.064 0.000 2.281 153 K HA 0.816 5.135 4.320 -0.001 0.000 0.242 153 K C -0.723 175.950 176.600 0.122 0.000 0.971 153 K CA -0.605 55.779 56.287 0.161 0.000 0.834 153 K CB 2.233 34.823 32.500 0.150 0.000 1.181 153 K HN 0.612 nan 8.250 nan 0.000 0.435 154 S N 1.096 116.912 115.700 0.194 0.000 2.575 154 S HA 0.500 4.969 4.470 -0.001 0.000 0.278 154 S C -1.348 173.240 174.600 -0.020 0.000 1.139 154 S CA -0.764 57.466 58.200 0.049 0.000 0.954 154 S CB 1.106 64.372 63.200 0.110 0.000 1.054 154 S HN 0.403 nan 8.310 nan 0.000 0.483 155 V N 3.096 122.859 119.914 -0.251 0.000 2.555 155 V HA 0.791 4.910 4.120 -0.001 0.000 0.302 155 V C -1.058 174.786 176.094 -0.416 0.000 1.038 155 V CA -0.461 61.715 62.300 -0.207 0.000 0.887 155 V CB 1.615 33.338 31.823 -0.167 0.000 0.991 155 V HN 0.958 nan 8.190 nan 0.000 0.434 156 H N 2.624 121.835 119.070 0.236 0.000 2.996 156 H HA 0.654 5.209 4.556 -0.001 0.000 0.368 156 H C 0.630 176.118 175.328 0.266 0.000 1.185 156 H CA -0.074 56.151 56.048 0.294 0.000 1.160 156 H CB 2.429 32.301 29.762 0.182 0.000 1.820 156 H HN 0.796 nan 8.280 nan 0.000 0.547 157 A N 2.548 125.636 122.820 0.446 0.000 1.872 157 A HA 0.095 4.414 4.320 -0.001 0.000 0.214 157 A C 1.010 178.716 177.584 0.204 0.000 1.187 157 A CA 1.558 53.781 52.037 0.309 0.000 0.614 157 A CB -0.191 18.981 19.000 0.287 0.000 0.826 157 A HN 0.606 nan 8.150 nan 0.000 0.442 158 I N -6.432 114.248 120.570 0.183 0.000 3.191 158 I HA 0.821 4.990 4.170 -0.001 0.000 0.313 158 I C -0.701 175.462 176.117 0.076 0.000 1.193 158 I CA -1.134 60.233 61.300 0.113 0.000 0.968 158 I CB 2.152 40.193 38.000 0.068 0.000 1.262 158 I HN 0.246 nan 8.210 nan 0.000 0.456 159 A N 1.600 124.441 122.820 0.036 0.000 2.604 159 A HA 0.890 5.210 4.320 -0.001 0.000 0.295 159 A C -1.259 176.323 177.584 -0.004 0.000 1.067 159 A CA -0.309 51.719 52.037 -0.014 0.000 0.683 159 A CB 1.362 20.339 19.000 -0.039 0.000 1.281 159 A HN 1.427 nan 8.150 nan 0.000 0.407 160 A N 1.615 124.426 122.820 -0.015 0.000 2.306 160 A HA 0.766 5.085 4.320 -0.001 0.000 0.314 160 A C -1.951 175.629 177.584 -0.007 0.000 1.164 160 A CA -1.767 50.267 52.037 -0.004 0.000 0.822 160 A CB 0.423 19.422 19.000 -0.002 0.000 1.130 160 A HN 0.447 nan 8.150 nan 0.000 0.496 161 P HA -0.231 nan 4.420 nan 0.000 0.215 161 P C 1.240 178.538 177.300 -0.004 0.000 1.157 161 P CA 1.813 64.912 63.100 -0.001 0.000 0.874 161 P CB 0.168 31.868 31.700 0.001 0.000 0.790 162 E N -0.597 119.600 120.200 -0.005 0.000 2.160 162 E HA -0.138 4.212 4.350 -0.001 0.000 0.195 162 E C 2.246 178.843 176.600 -0.006 0.000 0.991 162 E CA 1.851 58.247 56.400 -0.006 0.000 0.810 162 E CB -1.669 28.027 29.700 -0.007 0.000 0.742 162 E HN 0.258 nan 8.360 nan 0.000 0.466 163 G N 2.016 110.810 108.800 -0.011 0.000 2.394 163 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.214 163 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.214 163 G C 1.838 176.733 174.900 -0.009 0.000 1.176 163 G CA 0.845 45.936 45.100 -0.016 0.000 0.786 163 G HN 0.160 nan 8.290 nan 0.000 0.533 164 L N 0.319 121.535 121.223 -0.012 0.000 1.970 164 L HA -0.130 4.209 4.340 -0.001 0.000 0.212 164 L C 2.799 179.677 176.870 0.013 0.000 1.071 164 L CA 1.885 56.725 54.840 -0.000 0.000 0.751 164 L CB -0.507 41.551 42.059 -0.002 0.000 0.889 164 L HN 0.201 nan 8.230 nan 0.000 0.432 165 K N 0.062 120.466 120.400 0.006 0.000 2.089 165 K HA -0.277 4.042 4.320 -0.001 0.000 0.210 165 K C 2.464 179.071 176.600 0.012 0.000 1.048 165 K CA 1.601 57.892 56.287 0.006 0.000 0.926 165 K CB -0.151 32.349 32.500 -0.000 0.000 0.714 165 K HN 0.102 nan 8.250 nan 0.000 0.448 166 R N 0.838 121.347 120.500 0.016 0.000 2.096 166 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 166 R C 2.063 178.400 176.300 0.061 0.000 1.127 166 R CA 1.300 57.414 56.100 0.024 0.000 0.968 166 R CB -0.223 30.091 30.300 0.023 0.000 0.861 166 R HN 0.267 nan 8.270 nan 0.000 0.440 167 I N 0.686 121.312 120.570 0.093 0.000 2.235 167 I HA -0.136 4.033 4.170 -0.001 0.000 0.241 167 I C 2.364 178.595 176.117 0.190 0.000 1.085 167 I CA 0.970 62.389 61.300 0.199 0.000 1.378 167 I CB -1.327 36.765 38.000 0.154 0.000 1.076 167 I HN 0.273 nan 8.210 nan 0.000 0.415 168 E N 0.954 121.215 120.200 0.101 0.000 2.265 168 E HA -0.256 4.093 4.350 -0.001 0.000 0.196 168 E C 1.982 178.603 176.600 0.035 0.000 0.996 168 E CA 0.999 57.442 56.400 0.072 0.000 0.832 168 E CB 0.148 29.867 29.700 0.032 0.000 0.756 168 E HN 0.437 nan 8.360 nan 0.000 0.491 169 E N 0.072 120.278 120.200 0.011 0.000 2.072 169 E HA -0.150 4.200 4.350 -0.001 0.000 0.190 169 E C 1.556 178.103 176.600 -0.089 0.000 0.982 169 E CA 1.198 57.579 56.400 -0.031 0.000 0.803 169 E CB 0.236 29.918 29.700 -0.030 0.000 0.755 169 E HN 0.172 nan 8.360 nan 0.000 0.453 170 K N -0.967 119.338 120.400 -0.158 0.000 2.352 170 K HA 0.088 4.408 4.320 -0.001 0.000 0.194 170 K C -0.144 176.078 176.600 -0.630 0.000 1.038 170 K CA 0.105 56.142 56.287 -0.417 0.000 1.023 170 K CB 0.603 32.749 32.500 -0.589 0.000 0.840 170 K HN -0.022 nan 8.250 nan 0.000 0.519 171 F N 2.542 122.493 119.950 0.002 0.000 2.531 171 F HA 0.246 4.773 4.527 -0.001 0.000 0.333 171 F C 0.759 176.561 175.800 0.002 0.000 1.292 171 F CA -1.202 56.801 58.000 0.006 0.000 1.184 171 F CB 0.896 39.905 39.000 0.014 0.000 1.426 171 F HN -0.096 nan 8.300 nan 0.000 0.559 172 K N -0.018 120.439 120.400 0.094 0.000 2.574 172 K HA -0.112 4.207 4.320 -0.001 0.000 0.193 172 K C 0.952 177.592 176.600 0.066 0.000 1.035 172 K CA 1.465 57.787 56.287 0.058 0.000 0.982 172 K CB -0.034 32.476 32.500 0.018 0.000 0.795 172 K HN 0.651 nan 8.250 nan 0.000 0.491 173 E N 0.920 121.183 120.200 0.104 0.000 2.340 173 E HA 0.036 4.386 4.350 -0.001 0.000 0.198 173 E C 0.109 176.756 176.600 0.078 0.000 0.961 173 E CA -0.193 56.256 56.400 0.082 0.000 0.905 173 E CB 0.159 29.914 29.700 0.091 0.000 0.884 173 E HN 0.007 nan 8.360 nan 0.000 0.491 174 V N 2.832 122.809 119.914 0.104 0.000 2.555 174 V HA 0.053 4.173 4.120 -0.001 0.000 0.286 174 V C 0.054 176.173 176.094 0.041 0.000 1.044 174 V CA 0.066 62.405 62.300 0.066 0.000 1.026 174 V CB 0.992 32.841 31.823 0.043 0.000 0.981 174 V HN 0.174 nan 8.190 nan 0.000 0.480 175 E N 4.930 125.155 120.200 0.042 0.000 2.115 175 E HA 0.393 4.742 4.350 -0.001 0.000 0.282 175 E C -0.915 175.652 176.600 -0.056 0.000 0.987 175 E CA -0.526 55.846 56.400 -0.046 0.000 0.797 175 E CB 1.240 30.978 29.700 0.063 0.000 1.086 175 E HN 0.396 nan 8.360 nan 0.000 0.397 176 I N 4.074 124.534 120.570 -0.183 0.000 2.321 176 I HA 0.276 4.446 4.170 -0.001 0.000 0.291 176 I C -0.514 175.460 176.117 -0.238 0.000 0.998 176 I CA -0.559 60.716 61.300 -0.042 0.000 1.227 176 I CB 0.043 38.073 38.000 0.049 0.000 1.368 176 I HN 0.423 nan 8.210 nan 0.000 0.466 177 F N 5.741 125.742 119.950 0.084 0.000 2.426 177 F HA 0.519 5.046 4.527 -0.001 0.000 0.348 177 F C 0.202 176.065 175.800 0.106 0.000 1.124 177 F CA -0.819 57.218 58.000 0.062 0.000 1.008 177 F CB 1.734 40.740 39.000 0.011 0.000 1.139 177 F HN 0.020 nan 8.300 nan 0.000 0.452 178 V N 2.675 122.729 119.914 0.233 0.000 2.588 178 V HA 0.381 4.500 4.120 -0.001 0.000 0.304 178 V C 0.862 177.056 176.094 0.167 0.000 1.042 178 V CA -0.606 61.824 62.300 0.216 0.000 0.877 178 V CB 1.571 33.494 31.823 0.167 0.000 0.996 178 V HN 0.949 nan 8.190 nan 0.000 0.425 179 G N 3.501 112.398 108.800 0.161 0.000 2.432 179 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.219 179 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.219 179 G C 0.460 175.426 174.900 0.110 0.000 1.135 179 G CA 0.938 46.115 45.100 0.128 0.000 0.767 179 G HN 0.665 nan 8.290 nan 0.000 0.550 180 N N -1.902 116.860 118.700 0.103 0.000 2.521 180 N HA 0.287 5.027 4.740 -0.001 0.000 0.269 180 N C -1.537 174.012 175.510 0.065 0.000 1.079 180 N CA -0.541 52.556 53.050 0.077 0.000 0.980 180 N CB 1.864 40.391 38.487 0.066 0.000 1.667 180 N HN -0.125 nan 8.380 nan 0.000 0.498 181 V N 2.859 122.803 119.914 0.050 0.000 2.368 181 V HA 0.272 4.392 4.120 -0.001 0.000 0.266 181 V C 0.117 176.228 176.094 0.028 0.000 1.045 181 V CA -0.398 61.923 62.300 0.036 0.000 0.899 181 V CB 0.669 32.508 31.823 0.028 0.000 1.006 181 V HN 0.698 nan 8.190 nan 0.000 0.470 182 D N 2.972 123.387 120.400 0.024 0.000 2.325 182 D HA 0.134 4.773 4.640 -0.001 0.000 0.262 182 D C 1.297 177.605 176.300 0.014 0.000 1.263 182 D CA -0.266 53.745 54.000 0.018 0.000 1.020 182 D CB 0.730 41.539 40.800 0.016 0.000 1.117 182 D HN 0.596 nan 8.370 nan 0.000 0.545 183 E N -0.516 119.690 120.200 0.011 0.000 2.008 183 E HA -0.030 4.319 4.350 -0.001 0.000 0.191 183 E C 0.633 177.237 176.600 0.007 0.000 0.986 183 E CA 1.061 57.466 56.400 0.009 0.000 0.807 183 E CB 0.271 29.976 29.700 0.008 0.000 0.766 183 E HN 0.371 nan 8.360 nan 0.000 0.450 184 R N -1.456 119.049 120.500 0.008 0.000 3.263 184 R HA 0.446 4.785 4.340 -0.001 0.000 0.262 184 R C -1.584 174.723 176.300 0.010 0.000 0.996 184 R CA -0.802 55.302 56.100 0.007 0.000 0.858 184 R CB 0.546 30.848 30.300 0.005 0.000 1.538 184 R HN -0.064 nan 8.270 nan 0.000 0.419 185 L N 2.374 123.601 121.223 0.006 0.000 2.362 185 L HA 0.453 4.793 4.340 -0.001 0.000 0.275 185 L C -0.283 176.585 176.870 -0.003 0.000 0.998 185 L CA -1.246 53.598 54.840 0.007 0.000 0.820 185 L CB 1.888 43.943 42.059 -0.007 0.000 1.270 185 L HN 0.773 nan 8.230 nan 0.000 0.415 186 N N 0.797 119.499 118.700 0.004 0.000 2.328 186 N HA -0.074 4.666 4.740 -0.001 0.000 0.277 186 N C 0.366 175.841 175.510 -0.057 0.000 1.286 186 N CA -0.201 52.844 53.050 -0.008 0.000 0.949 186 N CB 0.561 39.065 38.487 0.029 0.000 1.136 186 N HN 0.641 nan 8.380 nan 0.000 0.550 187 D N -1.324 119.041 120.400 -0.059 0.000 2.350 187 D HA -0.035 4.605 4.640 -0.001 0.000 0.216 187 D C 0.686 176.899 176.300 -0.146 0.000 0.968 187 D CA 1.068 55.022 54.000 -0.077 0.000 0.894 187 D CB 0.118 40.891 40.800 -0.046 0.000 0.909 187 D HN 0.540 nan 8.370 nan 0.000 0.520 188 K N -1.189 119.052 120.400 -0.266 0.000 2.374 188 K HA 0.282 4.601 4.320 -0.001 0.000 0.196 188 K C 1.065 177.292 176.600 -0.622 0.000 1.023 188 K CA 0.469 56.457 56.287 -0.498 0.000 1.103 188 K CB 0.823 32.844 32.500 -0.797 0.000 0.848 188 K HN 0.124 nan 8.250 nan 0.000 0.528 189 G N 1.220 109.799 108.800 -0.369 0.000 2.132 189 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.234 189 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.234 189 G C -0.534 174.313 174.900 -0.088 0.000 0.989 189 G CA -0.262 44.714 45.100 -0.206 0.000 0.676 189 G HN 0.154 nan 8.290 nan 0.000 0.522 190 Y N 0.100 120.397 120.300 -0.004 0.000 2.334 190 Y HA 0.677 5.226 4.550 -0.001 0.000 0.328 190 Y C 1.280 177.163 175.900 -0.027 0.000 1.130 190 Y CA -2.110 55.979 58.100 -0.018 0.000 1.163 190 Y CB 0.679 39.121 38.460 -0.031 0.000 1.207 190 Y HN 0.147 nan 8.280 nan 0.000 0.471 191 I N 4.556 125.207 120.570 0.134 0.000 2.575 191 I HA 0.127 4.296 4.170 -0.001 0.000 0.285 191 I C -0.374 175.765 176.117 0.037 0.000 1.085 191 I CA -0.035 61.300 61.300 0.057 0.000 1.403 191 I CB 0.449 38.467 38.000 0.030 0.000 1.409 191 I HN 0.318 nan 8.210 nan 0.000 0.557 192 I N 7.660 128.243 120.570 0.023 0.000 2.465 192 I HA 0.259 4.428 4.170 -0.001 0.000 0.291 192 I C -1.560 174.559 176.117 0.003 0.000 1.014 192 I CA -2.189 59.115 61.300 0.007 0.000 1.093 192 I CB 1.765 39.773 38.000 0.013 0.000 1.267 192 I HN 0.342 nan 8.210 nan 0.000 0.431 193 P HA -0.043 nan 4.420 nan 0.000 0.223 193 P C 0.827 178.103 177.300 -0.040 0.000 1.151 193 P CA 1.081 64.168 63.100 -0.022 0.000 0.787 193 P CB 0.902 32.591 31.700 -0.018 0.000 0.788 194 G N 0.742 109.527 108.800 -0.026 0.000 2.598 194 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.269 194 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.269 194 G C 0.292 175.155 174.900 -0.062 0.000 1.289 194 G CA 0.223 45.301 45.100 -0.036 0.000 0.926 194 G HN 0.337 nan 8.290 nan 0.000 0.567 195 L N 1.106 122.277 121.223 -0.086 0.000 3.217 195 L HA 0.518 4.857 4.340 -0.001 0.000 0.288 195 L C 1.594 178.369 176.870 -0.159 0.000 1.202 195 L CA 0.704 55.483 54.840 -0.100 0.000 1.027 195 L CB 0.090 42.108 42.059 -0.068 0.000 1.427 195 L HN 2.162 nan 8.230 nan 0.000 0.600 196 G N 1.873 110.531 108.800 -0.238 0.000 2.553 196 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.242 196 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.242 196 G C -0.381 174.375 174.900 -0.239 0.000 1.277 196 G CA 0.063 44.932 45.100 -0.385 0.000 0.910 196 G HN 0.407 nan 8.290 nan 0.000 0.576 197 D N 1.484 121.808 120.400 -0.127 0.000 2.688 197 D HA 0.289 4.928 4.640 -0.001 0.000 0.228 197 D C 1.837 178.118 176.300 -0.032 0.000 1.116 197 D CA 0.184 54.166 54.000 -0.030 0.000 1.023 197 D CB -0.461 40.386 40.800 0.079 0.000 1.100 197 D HN 0.718 nan 8.370 nan 0.000 0.487 198 I N -0.165 120.367 120.570 -0.063 0.000 2.185 198 I HA -0.167 4.003 4.170 -0.001 0.000 0.246 198 I C 2.477 178.530 176.117 -0.105 0.000 1.088 198 I CA 1.662 62.908 61.300 -0.090 0.000 1.347 198 I CB -1.235 36.706 38.000 -0.100 0.000 1.041 198 I HN 0.245 nan 8.210 nan 0.000 0.415 199 G N 0.720 109.493 108.800 -0.044 0.000 2.491 199 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.218 199 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.218 199 G C 1.343 176.233 174.900 -0.017 0.000 1.180 199 G CA 1.411 46.512 45.100 0.001 0.000 0.774 199 G HN 0.438 nan 8.290 nan 0.000 0.562 200 D N 0.149 120.548 120.400 -0.002 0.000 2.178 200 D HA -0.013 4.626 4.640 -0.001 0.000 0.202 200 D C 2.697 178.970 176.300 -0.045 0.000 0.974 200 D CA 0.430 54.430 54.000 0.001 0.000 0.841 200 D CB -0.210 40.596 40.800 0.011 0.000 0.953 200 D HN 0.272 nan 8.370 nan 0.000 0.478 201 R N -0.014 120.443 120.500 -0.072 0.000 2.115 201 R HA 0.011 4.351 4.340 -0.001 0.000 0.230 201 R C 2.358 178.556 176.300 -0.169 0.000 1.111 201 R CA 0.553 56.599 56.100 -0.089 0.000 0.976 201 R CB -0.116 30.135 30.300 -0.082 0.000 0.870 201 R HN 0.225 nan 8.270 nan 0.000 0.445 202 L N -1.318 119.719 121.223 -0.310 0.000 2.068 202 L HA -0.091 4.249 4.340 -0.001 0.000 0.204 202 L C 1.186 177.667 176.870 -0.649 0.000 1.076 202 L CA 1.177 55.644 54.840 -0.622 0.000 0.753 202 L CB -0.008 41.399 42.059 -1.085 0.000 0.910 202 L HN 0.186 nan 8.230 nan 0.000 0.439 203 Y N -1.953 118.341 120.300 -0.011 0.000 2.527 203 Y HA 0.512 5.061 4.550 -0.001 0.000 0.247 203 Y C 0.845 176.740 175.900 -0.009 0.000 1.138 203 Y CA -0.031 58.063 58.100 -0.009 0.000 1.228 203 Y CB 0.063 38.518 38.460 -0.008 0.000 1.252 203 Y HN 0.023 nan 8.280 nan 0.000 0.531 204 A N -0.479 122.390 122.820 0.082 0.000 3.389 204 A HA 0.782 5.101 4.320 -0.001 0.000 0.179 204 A C -1.189 176.404 177.584 0.014 0.000 0.848 204 A CA -0.253 51.815 52.037 0.051 0.000 1.090 204 A CB 0.328 19.358 19.000 0.051 0.000 1.808 204 A HN -0.212 nan 8.150 nan 0.000 0.715 205 V N 1.204 121.120 119.914 0.003 0.000 2.444 205 V HA 0.552 4.671 4.120 -0.001 0.000 0.294 205 V C 0.186 176.267 176.094 -0.021 0.000 1.022 205 V CA -0.440 61.853 62.300 -0.012 0.000 0.850 205 V CB 1.124 32.938 31.823 -0.016 0.000 0.992 205 V HN 0.760 nan 8.190 nan 0.000 0.426 206 S N 3.127 118.816 115.700 -0.018 0.000 2.580 206 S HA 0.262 4.732 4.470 -0.001 0.000 0.274 206 S C 0.840 175.401 174.600 -0.065 0.000 1.329 206 S CA -0.127 58.069 58.200 -0.007 0.000 1.036 206 S CB 1.442 64.663 63.200 0.035 0.000 0.919 206 S HN 1.087 nan 8.310 nan 0.000 0.515 207 V N 2.949 122.756 119.914 -0.178 0.000 3.421 207 V HA 0.450 4.570 4.120 -0.001 0.000 0.316 207 V C -0.617 175.125 176.094 -0.587 0.000 1.347 207 V CA -0.118 61.954 62.300 -0.379 0.000 1.183 207 V CB -1.898 29.632 31.823 -0.487 0.000 1.092 207 V HN 0.734 nan 8.190 nan 0.000 0.433 208 Y N 0.000 120.271 120.300 -0.049 0.000 2.660 208 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 208 Y CA 0.000 58.072 58.100 -0.047 0.000 1.940 208 Y CB 0.000 38.420 38.460 -0.066 0.000 1.050 208 Y HN 0.000 nan 8.280 nan 0.000 0.758