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 2d28_1_C DATA FIRST_RESID 2 DATA SEQUENCE EQRSAETRIV EALLERRRLK DTDLVRARQX XXESGXGLLA LLGRLGLVSE DATA SEQUENCE RDHAETCAEV LGLPLVDARQ LGDTPPEXXX EVQGLSLRFL KQFHLCPVGE DATA SEQUENCE RDGRLDLWIA DPYDDYAIDA VRLATGLPLL LHVGLRSEID DLIERWYG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.607 176.600 0.012 0.000 1.382 2 E CA 0.000 56.408 56.400 0.014 0.000 0.976 2 E CB 0.000 29.708 29.700 0.013 0.000 0.812 3 Q N 0.652 120.459 119.800 0.011 0.000 1.969 3 Q HA 0.161 4.498 4.340 -0.004 0.000 0.198 3 Q C 0.317 176.321 176.000 0.007 0.000 0.978 3 Q CA 1.533 57.341 55.803 0.008 0.000 0.830 3 Q CB 0.400 29.143 28.738 0.008 0.000 0.896 3 Q HN 0.132 nan 8.270 nan 0.000 0.431 4 R N -0.985 119.520 120.500 0.008 0.000 2.740 4 R HA 0.474 4.811 4.340 -0.004 0.000 0.273 4 R C -0.744 175.562 176.300 0.010 0.000 0.998 4 R CA -0.395 55.708 56.100 0.005 0.000 0.900 4 R CB 1.747 32.047 30.300 -0.000 0.000 1.223 4 R HN 0.184 nan 8.270 nan 0.000 0.466 5 S N 0.574 116.278 115.700 0.007 0.000 2.573 5 S HA 0.108 4.575 4.470 -0.004 0.000 0.277 5 S C 1.265 175.872 174.600 0.012 0.000 1.346 5 S CA 0.088 58.298 58.200 0.016 0.000 1.034 5 S CB 1.424 64.632 63.200 0.013 0.000 0.879 5 S HN 0.748 nan 8.310 nan 0.000 0.528 6 A N 1.901 124.744 122.820 0.039 0.000 1.883 6 A HA -0.118 4.199 4.320 -0.004 0.000 0.217 6 A C 2.171 179.736 177.584 -0.032 0.000 1.186 6 A CA 1.747 53.813 52.037 0.048 0.000 0.624 6 A CB -1.267 17.812 19.000 0.131 0.000 0.822 6 A HN 1.040 nan 8.150 nan 0.000 0.444 7 E N -0.746 119.398 120.200 -0.093 0.000 2.058 7 E HA -0.196 4.151 4.350 -0.004 0.000 0.194 7 E C 1.956 178.449 176.600 -0.178 0.000 0.997 7 E CA 1.785 58.021 56.400 -0.274 0.000 0.801 7 E CB -0.211 29.329 29.700 -0.267 0.000 0.746 7 E HN 0.551 nan 8.360 nan 0.000 0.450 8 T N 0.658 115.154 114.554 -0.096 0.000 2.788 8 T HA -0.108 4.239 4.350 -0.004 0.000 0.268 8 T C 1.839 176.504 174.700 -0.059 0.000 1.044 8 T CA 1.099 63.157 62.100 -0.069 0.000 1.139 8 T CB -0.132 68.712 68.868 -0.040 0.000 0.867 8 T HN 0.178 nan 8.240 nan 0.000 0.454 9 R N 0.148 120.621 120.500 -0.045 0.000 2.115 9 R HA 0.139 4.477 4.340 -0.004 0.000 0.226 9 R C 2.405 178.683 176.300 -0.036 0.000 1.100 9 R CA 0.828 56.911 56.100 -0.027 0.000 0.980 9 R CB -0.396 29.900 30.300 -0.007 0.000 0.875 9 R HN 0.415 nan 8.270 nan 0.000 0.445 10 I N 0.232 120.765 120.570 -0.062 0.000 2.202 10 I HA -0.239 3.928 4.170 -0.004 0.000 0.242 10 I C 2.318 178.383 176.117 -0.086 0.000 1.091 10 I CA 1.017 62.275 61.300 -0.070 0.000 1.368 10 I CB -0.249 37.682 38.000 -0.116 0.000 1.058 10 I HN -0.092 nan 8.210 nan 0.000 0.410 11 V N 1.036 120.880 119.914 -0.117 0.000 2.282 11 V HA -0.346 3.772 4.120 -0.004 0.000 0.249 11 V C 2.531 178.588 176.094 -0.062 0.000 1.057 11 V CA 2.391 64.631 62.300 -0.100 0.000 1.032 11 V CB -0.754 31.006 31.823 -0.105 0.000 0.645 11 V HN 0.558 nan 8.190 nan 0.000 0.447 12 E N 0.411 120.581 120.200 -0.049 0.000 2.077 12 E HA -0.233 4.115 4.350 -0.004 0.000 0.193 12 E C 2.170 178.756 176.600 -0.024 0.000 0.989 12 E CA 1.489 57.870 56.400 -0.033 0.000 0.800 12 E CB -0.223 29.462 29.700 -0.025 0.000 0.746 12 E HN 0.562 nan 8.360 nan 0.000 0.452 13 A N 1.187 123.994 122.820 -0.021 0.000 1.930 13 A HA -0.085 4.233 4.320 -0.004 0.000 0.217 13 A C 2.238 179.816 177.584 -0.011 0.000 1.175 13 A CA 0.880 52.910 52.037 -0.010 0.000 0.627 13 A CB -0.590 18.410 19.000 -0.001 0.000 0.815 13 A HN 0.320 nan 8.150 nan 0.000 0.443 14 L N -0.623 120.587 121.223 -0.021 0.000 2.013 14 L HA -0.245 4.092 4.340 -0.004 0.000 0.212 14 L C 2.608 179.466 176.870 -0.019 0.000 1.073 14 L CA 1.427 56.254 54.840 -0.021 0.000 0.753 14 L CB -0.568 41.467 42.059 -0.041 0.000 0.890 14 L HN 0.398 nan 8.230 nan 0.000 0.432 15 L N -0.483 120.725 121.223 -0.024 0.000 2.017 15 L HA -0.226 4.111 4.340 -0.004 0.000 0.208 15 L C 2.656 179.519 176.870 -0.013 0.000 1.073 15 L CA 1.552 56.380 54.840 -0.020 0.000 0.745 15 L CB -0.520 41.526 42.059 -0.022 0.000 0.894 15 L HN 0.308 nan 8.230 nan 0.000 0.432 16 E N 0.240 120.433 120.200 -0.011 0.000 2.106 16 E HA -0.198 4.150 4.350 -0.004 0.000 0.192 16 E C 2.108 178.706 176.600 -0.003 0.000 0.984 16 E CA 1.101 57.498 56.400 -0.007 0.000 0.806 16 E CB -0.019 29.677 29.700 -0.005 0.000 0.750 16 E HN 0.148 nan 8.360 nan 0.000 0.458 17 R N 0.494 120.993 120.500 -0.002 0.000 2.323 17 R HA 0.148 4.485 4.340 -0.004 0.000 0.198 17 R C 0.286 176.586 176.300 0.000 0.000 0.988 17 R CA 0.689 56.789 56.100 0.001 0.000 1.041 17 R CB -0.411 29.892 30.300 0.006 0.000 0.926 17 R HN 0.242 nan 8.270 nan 0.000 0.476 18 R N -0.172 120.326 120.500 -0.003 0.000 3.641 18 R HA -0.197 4.140 4.340 -0.004 0.000 0.286 18 R C 0.453 176.751 176.300 -0.004 0.000 1.153 18 R CA 0.789 56.886 56.100 -0.005 0.000 0.775 18 R CB -1.590 28.708 30.300 -0.003 0.000 1.215 18 R HN 0.248 nan 8.270 nan 0.000 0.474 19 R N 0.193 120.690 120.500 -0.004 0.000 2.317 19 R HA 0.185 4.522 4.340 -0.004 0.000 0.208 19 R C 0.149 176.443 176.300 -0.010 0.000 0.914 19 R CA 0.249 56.348 56.100 -0.003 0.000 1.060 19 R CB 0.372 30.675 30.300 0.004 0.000 1.015 19 R HN 0.090 nan 8.270 nan 0.000 0.498 20 L N 0.340 121.554 121.223 -0.015 0.000 2.526 20 L HA 0.321 4.658 4.340 -0.004 0.000 0.263 20 L C -1.547 175.311 176.870 -0.020 0.000 0.943 20 L CA -0.689 54.138 54.840 -0.022 0.000 0.859 20 L CB 1.829 43.868 42.059 -0.034 0.000 1.313 20 L HN -0.198 nan 8.230 nan 0.000 0.406 21 K N 3.126 123.515 120.400 -0.020 0.000 2.143 21 K HA 0.274 4.591 4.320 -0.004 0.000 0.272 21 K C 0.243 176.831 176.600 -0.020 0.000 1.001 21 K CA -0.177 56.100 56.287 -0.017 0.000 0.915 21 K CB 1.268 33.759 32.500 -0.015 0.000 1.047 21 K HN 0.744 nan 8.250 nan 0.000 0.458 22 D N 1.613 122.002 120.400 -0.018 0.000 2.219 22 D HA -0.168 4.470 4.640 -0.004 0.000 0.205 22 D C 1.255 177.543 176.300 -0.019 0.000 0.970 22 D CA 1.600 55.588 54.000 -0.019 0.000 0.851 22 D CB -0.215 40.575 40.800 -0.017 0.000 0.943 22 D HN 0.641 nan 8.370 nan 0.000 0.488 23 T N -1.033 113.511 114.554 -0.017 0.000 2.777 23 T HA -0.163 4.185 4.350 -0.004 0.000 0.266 23 T C 1.544 176.233 174.700 -0.018 0.000 1.040 23 T CA 1.393 63.484 62.100 -0.016 0.000 1.141 23 T CB -0.363 68.496 68.868 -0.013 0.000 0.868 23 T HN -0.089 nan 8.240 nan 0.000 0.444 24 D N 1.256 121.644 120.400 -0.020 0.000 2.144 24 D HA -0.018 4.619 4.640 -0.004 0.000 0.199 24 D C 1.993 178.277 176.300 -0.027 0.000 0.984 24 D CA 0.652 54.639 54.000 -0.023 0.000 0.834 24 D CB -0.473 40.313 40.800 -0.023 0.000 0.955 24 D HN 0.303 nan 8.370 nan 0.000 0.465 25 L N 0.533 121.738 121.223 -0.029 0.000 2.056 25 L HA -0.062 4.275 4.340 -0.004 0.000 0.207 25 L C 2.221 179.072 176.870 -0.031 0.000 1.078 25 L CA 1.252 56.071 54.840 -0.035 0.000 0.749 25 L CB -0.703 41.334 42.059 -0.037 0.000 0.901 25 L HN -0.030 nan 8.230 nan 0.000 0.433 26 V N -0.035 119.864 119.914 -0.026 0.000 2.407 26 V HA -0.277 3.840 4.120 -0.004 0.000 0.248 26 V C 2.727 178.808 176.094 -0.022 0.000 1.055 26 V CA 1.949 64.236 62.300 -0.023 0.000 1.049 26 V CB -0.384 31.428 31.823 -0.019 0.000 0.662 26 V HN 0.595 nan 8.190 nan 0.000 0.455 27 R N 0.918 121.405 120.500 -0.021 0.000 2.073 27 R HA 0.093 4.431 4.340 -0.004 0.000 0.234 27 R C 1.327 177.613 176.300 -0.023 0.000 1.134 27 R CA 0.959 57.046 56.100 -0.020 0.000 0.952 27 R CB -0.671 29.618 30.300 -0.019 0.000 0.850 27 R HN 0.570 nan 8.270 nan 0.000 0.433 28 A N 2.211 125.015 122.820 -0.027 0.000 2.524 28 A HA 0.179 4.497 4.320 -0.004 0.000 0.250 28 A C -0.558 177.007 177.584 -0.031 0.000 1.078 28 A CA 0.241 52.260 52.037 -0.031 0.000 0.761 28 A CB 0.030 19.007 19.000 -0.039 0.000 1.012 28 A HN 0.349 nan 8.150 nan 0.000 0.500 29 R N 1.331 121.814 120.500 -0.029 0.000 3.233 29 R HA 0.274 4.611 4.340 -0.004 0.000 0.301 29 R C -0.397 175.889 176.300 -0.024 0.000 1.018 29 R CA -0.115 55.969 56.100 -0.027 0.000 0.989 29 R CB -1.096 29.190 30.300 -0.023 0.000 1.393 29 R HN 1.062 nan 8.270 nan 0.000 0.370 35 S N -0.553 115.133 115.700 -0.023 0.000 2.384 35 S HA 0.675 5.142 4.470 -0.004 0.000 0.217 35 S C 1.507 176.091 174.600 -0.028 0.000 1.041 35 S CA 1.104 59.289 58.200 -0.024 0.000 0.948 35 S CB 0.340 63.525 63.200 -0.024 0.000 0.872 35 S HN 1.436 nan 8.310 nan 0.000 0.512 39 L N 0.412 121.610 121.223 -0.043 0.000 2.017 39 L HA 0.200 4.537 4.340 -0.004 0.000 0.208 39 L C 2.570 179.379 176.870 -0.103 0.000 1.073 39 L CA 1.945 56.741 54.840 -0.072 0.000 0.745 39 L CB -0.803 41.204 42.059 -0.087 0.000 0.894 39 L HN 0.592 nan 8.230 nan 0.000 0.432 40 L N -0.676 120.456 121.223 -0.153 0.000 2.093 40 L HA -0.134 4.204 4.340 -0.004 0.000 0.208 40 L C 2.692 179.478 176.870 -0.140 0.000 1.085 40 L CA 1.034 55.737 54.840 -0.227 0.000 0.755 40 L CB -0.921 40.886 42.059 -0.419 0.000 0.904 40 L HN 0.378 nan 8.230 nan 0.000 0.435 41 A N 0.220 123.016 122.820 -0.039 0.000 1.903 41 A HA -0.286 4.031 4.320 -0.004 0.000 0.219 41 A C 2.226 179.789 177.584 -0.034 0.000 1.191 41 A CA 2.241 54.273 52.037 -0.009 0.000 0.638 41 A CB -0.812 18.200 19.000 0.021 0.000 0.823 41 A HN 0.345 nan 8.150 nan 0.000 0.451 42 L N -0.408 120.790 121.223 -0.041 0.000 2.056 42 L HA -0.046 4.291 4.340 -0.004 0.000 0.207 42 L C 2.318 179.160 176.870 -0.046 0.000 1.078 42 L CA 1.574 56.391 54.840 -0.040 0.000 0.749 42 L CB -0.489 41.547 42.059 -0.038 0.000 0.901 42 L HN 0.416 nan 8.230 nan 0.000 0.433 43 L N -0.620 120.565 121.223 -0.063 0.000 2.042 43 L HA -0.172 4.165 4.340 -0.004 0.000 0.210 43 L C 2.518 179.355 176.870 -0.054 0.000 1.076 43 L CA 1.408 56.209 54.840 -0.065 0.000 0.749 43 L CB -1.481 40.524 42.059 -0.090 0.000 0.893 43 L HN 0.467 nan 8.230 nan 0.000 0.432 44 G N -0.649 108.117 108.800 -0.056 0.000 2.418 44 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.217 44 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.217 44 G C 1.794 176.676 174.900 -0.031 0.000 1.158 44 G CA 0.438 45.518 45.100 -0.033 0.000 0.771 44 G HN 0.228 nan 8.290 nan 0.000 0.545 45 R N -0.047 120.433 120.500 -0.033 0.000 2.119 45 R HA 0.180 4.518 4.340 -0.004 0.000 0.222 45 R C 2.120 178.404 176.300 -0.026 0.000 1.088 45 R CA 0.393 56.475 56.100 -0.030 0.000 0.984 45 R CB -0.255 30.028 30.300 -0.029 0.000 0.884 45 R HN 0.375 nan 8.270 nan 0.000 0.447 46 L N 0.135 121.341 121.223 -0.028 0.000 2.610 46 L HA 0.120 4.457 4.340 -0.004 0.000 0.232 46 L C 1.055 177.912 176.870 -0.022 0.000 1.149 46 L CA 0.642 55.468 54.840 -0.024 0.000 0.872 46 L CB 0.074 42.118 42.059 -0.026 0.000 0.992 46 L HN 0.503 nan 8.230 nan 0.000 0.447 47 G N 0.135 108.922 108.800 -0.022 0.000 2.160 47 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.251 47 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.251 47 G C 0.671 175.560 174.900 -0.018 0.000 1.008 47 G CA 0.448 45.536 45.100 -0.019 0.000 0.724 47 G HN 0.397 nan 8.290 nan 0.000 0.514 48 L N -1.230 119.979 121.223 -0.023 0.000 2.513 48 L HA 0.354 4.691 4.340 -0.004 0.000 0.222 48 L C 0.592 177.447 176.870 -0.024 0.000 1.096 48 L CA 0.214 55.040 54.840 -0.024 0.000 0.857 48 L CB 0.472 42.513 42.059 -0.030 0.000 1.026 48 L HN 0.127 nan 8.230 nan 0.000 0.469 49 V N 0.035 119.935 119.914 -0.024 0.000 2.577 49 V HA 0.236 4.353 4.120 -0.004 0.000 0.303 49 V C 0.159 176.256 176.094 0.005 0.000 1.042 49 V CA -0.845 61.445 62.300 -0.015 0.000 0.872 49 V CB 1.960 33.760 31.823 -0.039 0.000 0.998 49 V HN 0.264 nan 8.190 nan 0.000 0.423 50 S N 2.963 118.671 115.700 0.014 0.000 2.579 50 S HA 0.187 4.655 4.470 -0.004 0.000 0.275 50 S C 0.924 175.551 174.600 0.045 0.000 1.345 50 S CA -0.139 58.073 58.200 0.019 0.000 1.031 50 S CB 0.840 64.048 63.200 0.013 0.000 0.892 50 S HN 0.757 nan 8.310 nan 0.000 0.529 51 E N 1.101 121.315 120.200 0.025 0.000 2.085 51 E HA -0.230 4.117 4.350 -0.004 0.000 0.194 51 E C 2.212 178.817 176.600 0.009 0.000 0.994 51 E CA 1.309 57.719 56.400 0.016 0.000 0.801 51 E CB -0.152 29.526 29.700 -0.037 0.000 0.743 51 E HN 0.761 nan 8.360 nan 0.000 0.453 52 R N 0.885 121.391 120.500 0.009 0.000 2.083 52 R HA -0.173 4.164 4.340 -0.004 0.000 0.237 52 R C 1.635 177.956 176.300 0.035 0.000 1.137 52 R CA 1.914 58.022 56.100 0.013 0.000 0.951 52 R CB 0.047 30.355 30.300 0.014 0.000 0.851 52 R HN 0.058 nan 8.270 nan 0.000 0.434 53 D N -0.719 119.711 120.400 0.049 0.000 2.183 53 D HA -0.149 4.488 4.640 -0.004 0.000 0.203 53 D C 1.695 178.063 176.300 0.114 0.000 0.969 53 D CA 0.927 54.963 54.000 0.060 0.000 0.842 53 D CB -0.331 40.494 40.800 0.041 0.000 0.957 53 D HN 0.344 nan 8.370 nan 0.000 0.484 54 H N 1.636 120.707 119.070 0.001 0.000 2.267 54 H HA -0.054 4.500 4.556 -0.003 0.000 0.297 54 H C 1.867 177.215 175.328 0.033 0.000 1.080 54 H CA 2.298 58.353 56.048 0.012 0.000 1.278 54 H CB -0.591 29.175 29.762 0.007 0.000 1.365 54 H HN 0.020 nan 8.280 nan 0.000 0.489 55 A N 0.548 123.338 122.820 -0.050 0.000 1.873 55 A HA -0.256 4.061 4.320 -0.004 0.000 0.218 55 A C 2.485 180.085 177.584 0.026 0.000 1.193 55 A CA 2.250 54.228 52.037 -0.098 0.000 0.629 55 A CB -0.910 18.036 19.000 -0.089 0.000 0.826 55 A HN 0.609 nan 8.150 nan 0.000 0.447 56 E N -0.643 119.586 120.200 0.048 0.000 2.070 56 E HA -0.175 4.172 4.350 -0.004 0.000 0.197 56 E C 2.046 178.687 176.600 0.069 0.000 1.004 56 E CA 2.334 58.767 56.400 0.056 0.000 0.805 56 E CB -0.443 29.285 29.700 0.048 0.000 0.744 56 E HN 0.573 nan 8.360 nan 0.000 0.451 57 T N -0.572 114.035 114.554 0.089 0.000 2.812 57 T HA -0.138 4.209 4.350 -0.004 0.000 0.264 57 T C 2.063 176.826 174.700 0.105 0.000 1.042 57 T CA 1.104 63.255 62.100 0.084 0.000 1.140 57 T CB -0.637 68.275 68.868 0.074 0.000 0.870 57 T HN 0.301 nan 8.240 nan 0.000 0.445 58 C N 1.811 121.211 119.300 0.166 0.000 2.398 58 C HA -0.068 4.390 4.460 -0.004 0.000 0.276 58 C C 3.241 178.302 174.990 0.119 0.000 1.222 58 C CA 0.657 59.787 59.018 0.186 0.000 1.746 58 C CB -1.423 26.458 27.740 0.234 0.000 2.039 58 C HN 0.668 nan 8.230 nan 0.000 0.470 59 A N 0.201 123.076 122.820 0.091 0.000 1.898 59 A HA -0.187 4.131 4.320 -0.004 0.000 0.216 59 A C 1.977 179.599 177.584 0.063 0.000 1.181 59 A CA 1.730 53.812 52.037 0.075 0.000 0.620 59 A CB -0.548 18.494 19.000 0.070 0.000 0.819 59 A HN 0.720 nan 8.150 nan 0.000 0.442 60 E N -0.473 119.762 120.200 0.059 0.000 2.051 60 E HA -0.127 4.220 4.350 -0.004 0.000 0.192 60 E C 1.929 178.556 176.600 0.045 0.000 0.991 60 E CA 1.400 57.827 56.400 0.046 0.000 0.799 60 E CB -0.236 29.487 29.700 0.039 0.000 0.748 60 E HN 0.374 nan 8.360 nan 0.000 0.449 61 V N 0.922 120.867 119.914 0.053 0.000 2.548 61 V HA -0.159 3.958 4.120 -0.004 0.000 0.249 61 V C 1.948 178.072 176.094 0.050 0.000 1.055 61 V CA 1.270 63.598 62.300 0.047 0.000 1.065 61 V CB -0.153 31.698 31.823 0.046 0.000 0.681 61 V HN 0.250 nan 8.190 nan 0.000 0.462 62 L N -0.069 121.191 121.223 0.062 0.000 2.607 62 L HA 0.358 4.696 4.340 -0.004 0.000 0.228 62 L C 1.639 178.535 176.870 0.044 0.000 1.123 62 L CA 0.739 55.615 54.840 0.059 0.000 0.890 62 L CB -0.123 41.982 42.059 0.077 0.000 1.103 62 L HN 0.504 nan 8.230 nan 0.000 0.468 63 G N 1.152 109.978 108.800 0.042 0.000 2.198 63 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.260 63 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.260 63 G C 0.017 174.937 174.900 0.034 0.000 1.025 63 G CA 0.104 45.225 45.100 0.035 0.000 0.769 63 G HN 0.234 nan 8.290 nan 0.000 0.507 64 L N 1.018 122.267 121.223 0.042 0.000 2.344 64 L HA 0.564 4.901 4.340 -0.004 0.000 0.272 64 L C -1.291 175.616 176.870 0.062 0.000 1.035 64 L CA -2.398 52.465 54.840 0.039 0.000 0.807 64 L CB 1.527 43.610 42.059 0.039 0.000 1.237 64 L HN -0.022 nan 8.230 nan 0.000 0.442 65 P HA 0.198 nan 4.420 nan 0.000 0.274 65 P C -1.219 176.173 177.300 0.153 0.000 1.231 65 P CA -0.272 62.899 63.100 0.119 0.000 0.790 65 P CB 0.985 32.789 31.700 0.174 0.000 0.951 66 L N 1.622 122.924 121.223 0.131 0.000 2.317 66 L HA 0.517 4.854 4.340 -0.004 0.000 0.281 66 L C -0.019 176.930 176.870 0.131 0.000 1.024 66 L CA -0.922 54.005 54.840 0.145 0.000 0.810 66 L CB 1.907 44.027 42.059 0.102 0.000 1.240 66 L HN 0.105 nan 8.230 nan 0.000 0.427 67 V N 1.568 121.598 119.914 0.193 0.000 2.735 67 V HA 0.441 4.559 4.120 -0.004 0.000 0.310 67 V C -0.957 175.258 176.094 0.202 0.000 1.061 67 V CA -0.617 61.709 62.300 0.042 0.000 0.913 67 V CB 2.345 34.002 31.823 -0.277 0.000 1.005 67 V HN 0.909 nan 8.190 nan 0.000 0.428 68 D N 2.751 123.180 120.400 0.048 0.000 2.497 68 D HA 0.659 5.296 4.640 -0.004 0.000 0.243 68 D C 0.829 177.139 176.300 0.018 0.000 1.039 68 D CA -0.073 54.023 54.000 0.160 0.000 1.052 68 D CB 1.944 42.806 40.800 0.104 0.000 1.344 68 D HN 0.530 nan 8.370 nan 0.000 0.553 69 A N -0.050 122.853 122.820 0.139 0.000 2.070 69 A HA -0.151 4.166 4.320 -0.004 0.000 0.220 69 A C 1.934 179.503 177.584 -0.024 0.000 1.159 69 A CA 1.041 53.125 52.037 0.078 0.000 0.656 69 A CB -0.694 18.391 19.000 0.142 0.000 0.800 69 A HN 0.562 nan 8.150 nan 0.000 0.453 70 R N -0.401 120.088 120.500 -0.019 0.000 2.152 70 R HA -0.144 4.194 4.340 -0.004 0.000 0.232 70 R C 1.884 178.145 176.300 -0.065 0.000 1.117 70 R CA 1.561 57.643 56.100 -0.030 0.000 0.981 70 R CB -0.253 30.035 30.300 -0.019 0.000 0.870 70 R HN 0.694 nan 8.270 nan 0.000 0.451 71 Q N 0.163 119.890 119.800 -0.121 0.000 2.451 71 Q HA 0.079 4.416 4.340 -0.004 0.000 0.206 71 Q C -0.284 175.609 176.000 -0.179 0.000 0.947 71 Q CA 0.342 56.050 55.803 -0.160 0.000 0.937 71 Q CB 0.308 28.921 28.738 -0.209 0.000 1.025 71 Q HN 0.197 nan 8.270 nan 0.000 0.511 72 L N 0.360 121.472 121.223 -0.184 0.000 2.313 72 L HA 0.438 4.775 4.340 -0.004 0.000 0.283 72 L C 0.669 177.563 176.870 0.040 0.000 1.013 72 L CA -0.716 54.051 54.840 -0.122 0.000 0.816 72 L CB 1.599 43.455 42.059 -0.339 0.000 1.236 72 L HN -0.037 nan 8.230 nan 0.000 0.419 73 G N 0.689 109.588 108.800 0.164 0.000 2.611 73 G HA2 0.043 4.000 3.960 -0.004 0.000 0.273 73 G HA3 0.043 4.000 3.960 -0.004 0.000 0.273 73 G C 0.313 175.413 174.900 0.335 0.000 1.305 73 G CA -0.312 44.894 45.100 0.177 0.000 1.010 73 G HN 0.682 nan 8.290 nan 0.000 0.509 74 D N -1.060 119.467 120.400 0.213 0.000 2.277 74 D HA 0.037 4.674 4.640 -0.004 0.000 0.208 74 D C 1.478 177.898 176.300 0.199 0.000 0.962 74 D CA 1.436 55.569 54.000 0.222 0.000 0.865 74 D CB 0.222 41.077 40.800 0.091 0.000 0.939 74 D HN 0.476 nan 8.370 nan 0.000 0.510 75 T N -2.288 112.219 114.554 -0.078 0.000 2.906 75 T HA 0.532 4.879 4.350 -0.004 0.000 0.295 75 T C -3.001 171.002 174.700 -1.162 0.000 1.075 75 T CA -2.108 59.639 62.100 -0.589 0.000 1.005 75 T CB 2.231 70.905 68.868 -0.324 0.000 1.136 75 T HN -0.357 nan 8.240 nan 0.000 0.498 76 P HA 0.177 nan 4.420 nan 0.000 0.266 76 P C -1.389 175.494 177.300 -0.696 0.000 1.195 76 P CA -1.109 61.008 63.100 -1.639 0.000 0.768 76 P CB 0.103 31.256 31.700 -0.912 0.000 0.838 77 P HA -0.096 nan 4.420 nan 0.000 0.214 77 P C -0.042 177.173 177.300 -0.142 0.000 1.163 77 P CA 1.566 64.550 63.100 -0.194 0.000 0.883 77 P CB 0.422 32.078 31.700 -0.073 0.000 0.788 83 V N 1.645 121.550 119.914 -0.014 0.000 2.850 83 V HA 0.201 4.319 4.120 -0.004 0.000 0.276 83 V C -1.502 174.565 176.094 -0.046 0.000 1.467 83 V CA -0.856 61.432 62.300 -0.019 0.000 0.926 83 V CB 1.623 33.448 31.823 0.004 0.000 1.131 83 V HN 0.467 nan 8.190 nan 0.000 0.453 84 Q N 1.954 121.719 119.800 -0.059 0.000 2.226 84 Q HA 0.720 5.058 4.340 -0.004 0.000 0.256 84 Q C 1.186 177.118 176.000 -0.114 0.000 0.962 84 Q CA 0.144 55.901 55.803 -0.076 0.000 0.887 84 Q CB 1.796 30.493 28.738 -0.067 0.000 1.282 84 Q HN 1.443 nan 8.270 nan 0.000 0.449 85 G N 0.633 109.357 108.800 -0.126 0.000 2.175 85 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.244 85 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.244 85 G C -0.205 174.535 174.900 -0.267 0.000 0.982 85 G CA -0.124 44.872 45.100 -0.174 0.000 0.641 85 G HN 0.381 nan 8.290 nan 0.000 0.527 86 L N 2.549 123.630 121.223 -0.238 0.000 2.294 86 L HA 0.558 4.896 4.340 -0.004 0.000 0.283 86 L C 0.910 177.714 176.870 -0.110 0.000 1.015 86 L CA -0.365 54.308 54.840 -0.278 0.000 0.831 86 L CB 1.668 43.605 42.059 -0.204 0.000 1.217 86 L HN 0.349 nan 8.230 nan 0.000 0.420 87 S N 1.832 117.515 115.700 -0.027 0.000 2.617 87 S HA 0.204 4.672 4.470 -0.004 0.000 0.269 87 S C 0.878 175.523 174.600 0.074 0.000 1.292 87 S CA -0.774 57.443 58.200 0.028 0.000 1.010 87 S CB 1.761 65.005 63.200 0.074 0.000 0.944 87 S HN 0.569 nan 8.310 nan 0.000 0.536 88 L N 1.139 122.375 121.223 0.020 0.000 2.042 88 L HA -0.075 4.263 4.340 -0.004 0.000 0.210 88 L C 2.720 179.645 176.870 0.091 0.000 1.076 88 L CA 1.872 56.734 54.840 0.037 0.000 0.749 88 L CB -0.810 41.262 42.059 0.021 0.000 0.893 88 L HN 0.919 nan 8.230 nan 0.000 0.432 89 R N -1.257 119.298 120.500 0.092 0.000 2.083 89 R HA -0.260 4.077 4.340 -0.004 0.000 0.237 89 R C 2.420 178.789 176.300 0.114 0.000 1.137 89 R CA 2.158 58.305 56.100 0.078 0.000 0.951 89 R CB -0.745 29.599 30.300 0.074 0.000 0.851 89 R HN 0.460 nan 8.270 nan 0.000 0.434 90 F N 1.597 121.589 119.950 0.070 0.000 2.065 90 F HA -0.258 4.266 4.527 -0.005 0.000 0.298 90 F C 2.044 177.956 175.800 0.188 0.000 1.112 90 F CA 1.736 59.847 58.000 0.185 0.000 1.212 90 F CB -0.307 38.781 39.000 0.147 0.000 0.975 90 F HN 0.001 nan 8.300 nan 0.000 0.476 91 L N 0.199 121.652 121.223 0.383 0.000 2.021 91 L HA -0.316 4.021 4.340 -0.004 0.000 0.215 91 L C 2.434 179.305 176.870 0.002 0.000 1.074 91 L CA 2.041 57.017 54.840 0.225 0.000 0.760 91 L CB -0.941 41.245 42.059 0.212 0.000 0.889 91 L HN 0.168 nan 8.230 nan 0.000 0.433 92 K N -0.384 119.983 120.400 -0.056 0.000 2.057 92 K HA -0.223 4.095 4.320 -0.004 0.000 0.206 92 K C 2.170 178.472 176.600 -0.496 0.000 1.050 92 K CA 1.314 57.470 56.287 -0.218 0.000 0.935 92 K CB -0.209 32.224 32.500 -0.111 0.000 0.715 92 K HN 0.333 nan 8.250 nan 0.000 0.439 93 Q N 0.133 119.685 119.800 -0.413 0.000 2.084 93 Q HA -0.143 4.194 4.340 -0.004 0.000 0.202 93 Q C 1.382 176.902 176.000 -0.801 0.000 0.978 93 Q CA 1.558 56.998 55.803 -0.606 0.000 0.844 93 Q CB 0.075 28.423 28.738 -0.650 0.000 0.898 93 Q HN 0.260 nan 8.270 nan 0.000 0.426 94 F N -0.353 119.307 119.950 -0.482 0.000 2.776 94 F HA 0.127 4.652 4.527 -0.005 0.000 0.300 94 F C -0.089 175.631 175.800 -0.134 0.000 1.116 94 F CA 0.330 58.137 58.000 -0.323 0.000 1.375 94 F CB 0.328 39.031 39.000 -0.495 0.000 1.109 94 F HN 0.156 nan 8.300 nan 0.000 0.585 95 H N 0.569 119.628 119.070 -0.018 0.000 2.765 95 H HA -0.114 4.439 4.556 -0.005 0.000 0.332 95 H C -0.849 174.454 175.328 -0.042 0.000 1.180 95 H CA 0.655 56.671 56.048 -0.054 0.000 1.142 95 H CB -2.070 27.631 29.762 -0.101 0.000 1.576 95 H HN 0.267 nan 8.280 nan 0.000 0.420 96 L N -2.536 118.738 121.223 0.084 0.000 2.479 96 L HA 0.829 5.166 4.340 -0.004 0.000 0.255 96 L C -0.579 176.394 176.870 0.170 0.000 1.026 96 L CA -0.954 53.950 54.840 0.107 0.000 0.842 96 L CB 2.202 44.346 42.059 0.143 0.000 1.444 96 L HN 0.219 nan 8.230 nan 0.000 0.409 97 C N 1.293 120.727 119.300 0.222 0.000 2.832 97 C HA 0.709 5.166 4.460 -0.004 0.000 0.383 97 C C -2.834 172.345 174.990 0.314 0.000 1.046 97 C CA -0.779 58.408 59.018 0.281 0.000 1.242 97 C CB 1.990 29.894 27.740 0.274 0.000 1.693 97 C HN 0.779 nan 8.230 nan 0.000 0.497 98 P HA 0.159 nan 4.420 nan 0.000 0.271 98 P C 0.384 177.908 177.300 0.372 0.000 1.220 98 P CA 0.181 63.450 63.100 0.281 0.000 0.768 98 P CB 0.647 32.482 31.700 0.224 0.000 0.848 99 V N 0.704 120.796 119.914 0.298 0.000 3.432 99 V HA 0.675 4.793 4.120 -0.004 0.000 0.298 99 V C 0.482 176.717 176.094 0.236 0.000 1.464 99 V CA 0.501 62.992 62.300 0.318 0.000 1.046 99 V CB -0.016 31.851 31.823 0.073 0.000 0.887 99 V HN 0.666 nan 8.190 nan 0.000 0.441 100 G N -0.476 108.424 108.800 0.168 0.000 2.338 100 G HA2 0.494 4.451 3.960 -0.004 0.000 0.295 100 G HA3 0.494 4.451 3.960 -0.004 0.000 0.295 100 G C -2.038 172.914 174.900 0.087 0.000 1.461 100 G CA -0.537 44.624 45.100 0.101 0.000 0.817 100 G HN 0.143 nan 8.290 nan 0.000 0.556 101 E N -0.111 120.123 120.200 0.057 0.000 2.265 101 E HA 0.587 4.935 4.350 -0.004 0.000 0.262 101 E C -0.728 175.893 176.600 0.034 0.000 0.889 101 E CA -0.632 55.796 56.400 0.047 0.000 0.789 101 E CB 1.771 31.492 29.700 0.035 0.000 1.221 101 E HN 0.484 nan 8.360 nan 0.000 0.414 102 R N 2.757 123.279 120.500 0.037 0.000 2.604 102 R HA 0.235 4.572 4.340 -0.004 0.000 0.281 102 R C -1.162 175.154 176.300 0.025 0.000 1.020 102 R CA -0.924 55.193 56.100 0.028 0.000 0.899 102 R CB 1.361 31.680 30.300 0.031 0.000 1.205 102 R HN 0.443 nan 8.270 nan 0.000 0.450 103 D N 1.565 121.975 120.400 0.017 0.000 2.701 103 D HA -0.191 4.447 4.640 -0.004 0.000 0.235 103 D C 0.901 177.208 176.300 0.012 0.000 1.155 103 D CA 2.146 56.153 54.000 0.013 0.000 0.649 103 D CB -0.932 39.876 40.800 0.014 0.000 1.050 103 D HN 1.079 nan 8.370 nan 0.000 0.425 104 G N -0.615 108.192 108.800 0.011 0.000 2.148 104 G HA2 -0.376 3.581 3.960 -0.004 0.000 0.254 104 G HA3 -0.376 3.581 3.960 -0.004 0.000 0.254 104 G C 0.286 175.192 174.900 0.010 0.000 0.981 104 G CA 0.561 45.666 45.100 0.008 0.000 0.670 104 G HN 0.567 nan 8.290 nan 0.000 0.528 105 R N -0.996 119.514 120.500 0.018 0.000 2.637 105 R HA 0.662 5.000 4.340 -0.004 0.000 0.291 105 R C -0.601 175.722 176.300 0.038 0.000 0.963 105 R CA -1.107 55.006 56.100 0.022 0.000 0.901 105 R CB 1.841 32.153 30.300 0.020 0.000 1.160 105 R HN 0.142 nan 8.270 nan 0.000 0.457 106 L N 2.762 124.009 121.223 0.039 0.000 2.278 106 L HA 0.164 4.501 4.340 -0.004 0.000 0.287 106 L C -0.630 176.296 176.870 0.093 0.000 1.072 106 L CA 0.070 54.947 54.840 0.062 0.000 0.819 106 L CB 0.625 42.712 42.059 0.047 0.000 1.176 106 L HN 0.457 nan 8.230 nan 0.000 0.435 107 D N 5.616 126.103 120.400 0.144 0.000 2.339 107 D HA 0.186 4.823 4.640 -0.004 0.000 0.256 107 D C -0.592 175.858 176.300 0.249 0.000 1.214 107 D CA 0.173 54.321 54.000 0.247 0.000 0.877 107 D CB 1.483 42.445 40.800 0.270 0.000 1.111 107 D HN 0.298 nan 8.370 nan 0.000 0.478 108 L N 4.350 125.732 121.223 0.265 0.000 2.343 108 L HA 0.341 4.678 4.340 -0.004 0.000 0.278 108 L C -1.281 175.812 176.870 0.371 0.000 0.996 108 L CA -0.789 54.208 54.840 0.261 0.000 0.831 108 L CB 1.365 43.517 42.059 0.156 0.000 1.232 108 L HN 0.278 nan 8.230 nan 0.000 0.413 109 W N 7.301 128.688 121.300 0.145 0.000 2.311 109 W HA 0.506 5.170 4.660 0.006 0.000 0.310 109 W C -0.782 175.779 176.519 0.070 0.000 1.274 109 W CA -0.821 56.586 57.345 0.103 0.000 1.215 109 W CB 0.883 30.363 29.460 0.033 0.000 1.227 109 W HN 0.470 nan 8.180 nan 0.000 0.523 110 I N 4.875 125.524 120.570 0.131 0.000 2.569 110 I HA 0.385 4.553 4.170 -0.004 0.000 0.290 110 I C 0.650 176.698 176.117 -0.114 0.000 1.088 110 I CA -0.285 61.016 61.300 0.002 0.000 1.047 110 I CB 2.109 40.136 38.000 0.046 0.000 1.237 110 I HN 0.479 nan 8.210 nan 0.000 0.421 111 A N 4.312 127.043 122.820 -0.148 0.000 1.930 111 A HA 0.072 4.389 4.320 -0.004 0.000 0.215 111 A C 0.437 177.899 177.584 -0.203 0.000 1.176 111 A CA 1.047 52.954 52.037 -0.217 0.000 0.632 111 A CB -0.082 18.798 19.000 -0.200 0.000 0.819 111 A HN 0.720 nan 8.150 nan 0.000 0.445 112 D N -0.522 119.785 120.400 -0.155 0.000 2.517 112 D HA 0.214 4.851 4.640 -0.004 0.000 0.301 112 D C -2.156 173.880 176.300 -0.440 0.000 1.202 112 D CA -1.190 52.608 54.000 -0.337 0.000 0.910 112 D CB 0.799 41.357 40.800 -0.404 0.000 1.021 112 D HN 0.254 nan 8.370 nan 0.000 0.499 113 P HA -0.123 nan 4.420 nan 0.000 0.237 113 P C 1.080 178.365 177.300 -0.025 0.000 1.178 113 P CA 0.467 63.523 63.100 -0.074 0.000 0.766 113 P CB -0.159 31.555 31.700 0.024 0.000 0.876 114 Y N -1.516 118.836 120.300 0.086 0.000 2.546 114 Y HA 0.277 4.825 4.550 -0.005 0.000 0.287 114 Y C 0.671 176.620 175.900 0.082 0.000 1.158 114 Y CA -0.704 57.441 58.100 0.076 0.000 1.307 114 Y CB -1.084 37.422 38.460 0.076 0.000 1.036 114 Y HN -0.196 nan 8.280 nan 0.000 0.532 115 D N 2.685 122.939 120.400 -0.244 0.000 2.494 115 D HA -0.035 4.603 4.640 -0.004 0.000 0.217 115 D C 0.688 177.007 176.300 0.033 0.000 1.153 115 D CA -0.048 53.914 54.000 -0.063 0.000 0.954 115 D CB 0.114 40.827 40.800 -0.146 0.000 1.034 115 D HN 0.600 nan 8.370 nan 0.000 0.518 116 D N 2.124 122.576 120.400 0.088 0.000 2.218 116 D HA -0.262 4.375 4.640 -0.004 0.000 0.204 116 D C 1.574 177.909 176.300 0.057 0.000 0.976 116 D CA 0.507 54.545 54.000 0.063 0.000 0.853 116 D CB -0.357 40.488 40.800 0.075 0.000 0.939 116 D HN 0.494 nan 8.370 nan 0.000 0.481 117 Y N 2.059 122.368 120.300 0.016 0.000 2.145 117 Y HA -0.086 4.462 4.550 -0.004 0.000 0.286 117 Y C 2.739 178.607 175.900 -0.055 0.000 1.145 117 Y CA 2.077 60.183 58.100 0.009 0.000 1.148 117 Y CB -0.423 38.070 38.460 0.056 0.000 0.981 117 Y HN 0.061 nan 8.280 nan 0.000 0.507 118 A N 0.291 123.103 122.820 -0.013 0.000 1.873 118 A HA -0.151 4.167 4.320 -0.004 0.000 0.215 118 A C 2.278 179.737 177.584 -0.207 0.000 1.186 118 A CA 1.943 53.821 52.037 -0.265 0.000 0.616 118 A CB -1.124 17.794 19.000 -0.135 0.000 0.823 118 A HN 0.568 nan 8.150 nan 0.000 0.442 119 I N -0.028 120.477 120.570 -0.109 0.000 2.179 119 I HA -0.239 3.929 4.170 -0.004 0.000 0.242 119 I C 1.811 177.861 176.117 -0.113 0.000 1.088 119 I CA 1.543 62.795 61.300 -0.080 0.000 1.357 119 I CB -0.414 37.561 38.000 -0.043 0.000 1.051 119 I HN 0.224 nan 8.210 nan 0.000 0.409 120 D N 0.980 121.296 120.400 -0.140 0.000 2.178 120 D HA -0.146 4.491 4.640 -0.004 0.000 0.201 120 D C 2.247 178.418 176.300 -0.215 0.000 0.980 120 D CA 1.420 55.328 54.000 -0.154 0.000 0.842 120 D CB -0.229 40.491 40.800 -0.133 0.000 0.948 120 D HN 0.355 nan 8.370 nan 0.000 0.472 121 A N 0.467 123.094 122.820 -0.320 0.000 1.908 121 A HA -0.163 4.154 4.320 -0.004 0.000 0.218 121 A C 2.492 179.922 177.584 -0.256 0.000 1.181 121 A CA 1.358 53.209 52.037 -0.309 0.000 0.627 121 A CB -0.722 18.067 19.000 -0.352 0.000 0.818 121 A HN 0.168 nan 8.150 nan 0.000 0.445 122 V N -0.314 119.483 119.914 -0.195 0.000 2.379 122 V HA -0.222 3.895 4.120 -0.004 0.000 0.245 122 V C 2.611 178.614 176.094 -0.151 0.000 1.044 122 V CA 2.100 64.287 62.300 -0.188 0.000 1.036 122 V CB -0.791 30.991 31.823 -0.069 0.000 0.664 122 V HN 0.516 nan 8.190 nan 0.000 0.453 123 R N -0.511 119.918 120.500 -0.119 0.000 2.073 123 R HA -0.162 4.175 4.340 -0.004 0.000 0.234 123 R C 2.235 178.475 176.300 -0.100 0.000 1.134 123 R CA 1.617 57.663 56.100 -0.090 0.000 0.952 123 R CB -0.513 29.742 30.300 -0.074 0.000 0.850 123 R HN 0.364 nan 8.270 nan 0.000 0.433 124 L N 0.376 121.526 121.223 -0.121 0.000 2.072 124 L HA -0.004 4.333 4.340 -0.004 0.000 0.205 124 L C 2.165 178.961 176.870 -0.123 0.000 1.079 124 L CA 1.837 56.610 54.840 -0.111 0.000 0.752 124 L CB -0.514 41.475 42.059 -0.116 0.000 0.906 124 L HN 0.117 nan 8.230 nan 0.000 0.436 125 A N -1.374 121.343 122.820 -0.172 0.000 1.929 125 A HA -0.146 4.171 4.320 -0.004 0.000 0.216 125 A C 2.268 179.760 177.584 -0.154 0.000 1.176 125 A CA 1.968 53.891 52.037 -0.191 0.000 0.628 125 A CB -1.077 17.736 19.000 -0.311 0.000 0.816 125 A HN 0.584 nan 8.150 nan 0.000 0.444 126 T N -4.472 109.998 114.554 -0.139 0.000 3.035 126 T HA 0.355 4.703 4.350 -0.004 0.000 0.259 126 T C 1.568 176.225 174.700 -0.071 0.000 1.078 126 T CA 1.148 63.188 62.100 -0.100 0.000 1.132 126 T CB -0.310 68.509 68.868 -0.081 0.000 0.900 126 T HN 1.627 nan 8.240 nan 0.000 0.480 127 G N 1.474 110.232 108.800 -0.070 0.000 2.187 127 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.261 127 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.261 127 G C -0.105 174.772 174.900 -0.039 0.000 1.000 127 G CA 0.554 45.623 45.100 -0.052 0.000 0.718 127 G HN 0.647 nan 8.290 nan 0.000 0.519 128 L N 0.762 121.962 121.223 -0.038 0.000 2.334 128 L HA 0.533 4.870 4.340 -0.004 0.000 0.273 128 L C -1.824 175.033 176.870 -0.021 0.000 1.013 128 L CA -2.522 52.303 54.840 -0.024 0.000 0.816 128 L CB 1.959 44.008 42.059 -0.015 0.000 1.278 128 L HN -0.117 nan 8.230 nan 0.000 0.431 129 P HA 0.223 nan 4.420 nan 0.000 0.276 129 P C -1.031 176.265 177.300 -0.007 0.000 1.230 129 P CA -0.094 62.999 63.100 -0.013 0.000 0.776 129 P CB 0.665 32.360 31.700 -0.010 0.000 0.888 130 L N 2.745 123.961 121.223 -0.012 0.000 2.344 130 L HA 0.516 4.853 4.340 -0.004 0.000 0.272 130 L C 0.116 176.971 176.870 -0.025 0.000 1.035 130 L CA -1.118 53.717 54.840 -0.008 0.000 0.807 130 L CB 1.146 43.197 42.059 -0.012 0.000 1.237 130 L HN 0.219 nan 8.230 nan 0.000 0.442 131 L N 3.118 124.319 121.223 -0.037 0.000 2.343 131 L HA 0.475 4.812 4.340 -0.004 0.000 0.278 131 L C -0.643 176.065 176.870 -0.269 0.000 0.996 131 L CA -0.047 54.713 54.840 -0.133 0.000 0.831 131 L CB 1.385 43.386 42.059 -0.097 0.000 1.232 131 L HN 0.393 nan 8.230 nan 0.000 0.413 132 L N 5.176 126.240 121.223 -0.265 0.000 2.305 132 L HA 0.403 4.741 4.340 -0.004 0.000 0.281 132 L C -0.780 175.880 176.870 -0.351 0.000 1.085 132 L CA -0.404 54.317 54.840 -0.197 0.000 0.813 132 L CB 0.672 42.691 42.059 -0.067 0.000 1.157 132 L HN 0.641 nan 8.230 nan 0.000 0.436 133 H N 1.130 120.280 119.070 0.134 0.000 2.689 133 H HA 0.382 4.936 4.556 -0.004 0.000 0.346 133 H C -0.743 174.751 175.328 0.275 0.000 1.037 133 H CA -0.783 55.365 56.048 0.168 0.000 1.234 133 H CB 1.869 31.709 29.762 0.130 0.000 1.572 133 H HN 0.233 nan 8.280 nan 0.000 0.524 134 V N 2.791 122.884 119.914 0.298 0.000 2.583 134 V HA 0.545 4.663 4.120 -0.004 0.000 0.287 134 V C 0.888 177.144 176.094 0.269 0.000 1.051 134 V CA -0.116 62.298 62.300 0.189 0.000 1.010 134 V CB 1.174 33.051 31.823 0.091 0.000 0.988 134 V HN 0.957 nan 8.190 nan 0.000 0.478 135 G N 3.250 112.055 108.800 0.009 0.000 2.612 135 G HA2 0.632 4.589 3.960 -0.004 0.000 0.298 135 G HA3 0.632 4.589 3.960 -0.004 0.000 0.298 135 G C -1.382 173.317 174.900 -0.335 0.000 1.336 135 G CA -0.984 44.020 45.100 -0.159 0.000 0.953 135 G HN 0.495 nan 8.290 nan 0.000 0.482 136 L N 1.493 122.575 121.223 -0.236 0.000 2.455 136 L HA 0.273 4.610 4.340 -0.004 0.000 0.272 136 L C 2.290 178.961 176.870 -0.331 0.000 1.174 136 L CA -0.014 54.695 54.840 -0.219 0.000 0.869 136 L CB 0.701 42.695 42.059 -0.108 0.000 1.130 136 L HN 0.809 nan 8.230 nan 0.000 0.474 137 R N 1.286 121.616 120.500 -0.283 0.000 2.112 137 R HA -0.213 4.124 4.340 -0.004 0.000 0.242 137 R C 1.774 177.933 176.300 -0.234 0.000 1.137 137 R CA 2.243 58.172 56.100 -0.284 0.000 0.944 137 R CB 0.009 30.142 30.300 -0.278 0.000 0.857 137 R HN 0.796 nan 8.270 nan 0.000 0.435 138 S N 0.122 115.716 115.700 -0.176 0.000 2.428 138 S HA -0.061 4.406 4.470 -0.004 0.000 0.230 138 S C 1.483 176.004 174.600 -0.132 0.000 1.014 138 S CA 0.949 59.079 58.200 -0.117 0.000 0.957 138 S CB 0.012 63.166 63.200 -0.077 0.000 0.784 138 S HN 0.432 nan 8.310 nan 0.000 0.499 139 E N 1.064 121.153 120.200 -0.185 0.000 2.072 139 E HA -0.073 4.275 4.350 -0.004 0.000 0.191 139 E C 1.876 178.272 176.600 -0.339 0.000 0.985 139 E CA 0.954 57.253 56.400 -0.169 0.000 0.801 139 E CB -0.245 29.406 29.700 -0.081 0.000 0.750 139 E HN 0.471 nan 8.360 nan 0.000 0.452 140 I N 1.703 121.861 120.570 -0.688 0.000 2.179 140 I HA -0.274 3.894 4.170 -0.004 0.000 0.242 140 I C 1.867 177.851 176.117 -0.221 0.000 1.088 140 I CA 1.083 61.976 61.300 -0.678 0.000 1.357 140 I CB -0.303 37.279 38.000 -0.698 0.000 1.051 140 I HN 0.026 nan 8.210 nan 0.000 0.409 141 D N 0.915 121.238 120.400 -0.128 0.000 2.123 141 D HA -0.191 4.447 4.640 -0.004 0.000 0.196 141 D C 1.778 178.064 176.300 -0.023 0.000 0.992 141 D CA 1.336 55.324 54.000 -0.021 0.000 0.833 141 D CB -0.422 40.394 40.800 0.026 0.000 0.954 141 D HN 0.302 nan 8.370 nan 0.000 0.455 142 D N -0.018 120.355 120.400 -0.045 0.000 2.097 142 D HA -0.108 4.530 4.640 -0.004 0.000 0.195 142 D C 2.141 178.413 176.300 -0.047 0.000 0.989 142 D CA 0.294 54.277 54.000 -0.027 0.000 0.827 142 D CB -0.360 40.426 40.800 -0.022 0.000 0.966 142 D HN 0.131 nan 8.370 nan 0.000 0.456 143 L N 0.588 121.762 121.223 -0.082 0.000 2.046 143 L HA -0.081 4.257 4.340 -0.004 0.000 0.208 143 L C 2.126 178.869 176.870 -0.212 0.000 1.077 143 L CA 1.216 55.911 54.840 -0.241 0.000 0.747 143 L CB -0.330 41.582 42.059 -0.245 0.000 0.896 143 L HN -0.008 nan 8.230 nan 0.000 0.432 144 I N -0.437 120.110 120.570 -0.039 0.000 2.163 144 I HA -0.302 3.866 4.170 -0.004 0.000 0.243 144 I C 2.520 178.729 176.117 0.154 0.000 1.085 144 I CA 1.599 62.980 61.300 0.136 0.000 1.347 144 I CB -0.328 37.766 38.000 0.157 0.000 1.044 144 I HN 0.340 nan 8.210 nan 0.000 0.408 145 E N 1.086 121.337 120.200 0.085 0.000 2.072 145 E HA -0.233 4.114 4.350 -0.004 0.000 0.191 145 E C 2.199 178.849 176.600 0.085 0.000 0.985 145 E CA 1.322 57.779 56.400 0.094 0.000 0.801 145 E CB -0.170 29.566 29.700 0.059 0.000 0.750 145 E HN 0.254 nan 8.360 nan 0.000 0.452 146 R N -1.032 119.498 120.500 0.050 0.000 2.081 146 R HA -0.145 4.192 4.340 -0.004 0.000 0.235 146 R C 1.764 178.158 176.300 0.158 0.000 1.131 146 R CA 1.764 57.914 56.100 0.082 0.000 0.960 146 R CB -0.461 29.869 30.300 0.050 0.000 0.856 146 R HN 0.236 nan 8.270 nan 0.000 0.436 147 W N -0.737 120.414 121.300 -0.248 0.000 2.518 147 W HA 0.093 4.747 4.660 -0.010 0.000 0.273 147 W C -0.028 176.067 176.519 -0.707 0.000 1.247 147 W CA 0.292 57.301 57.345 -0.560 0.000 1.288 147 W CB -0.124 28.819 29.460 -0.861 0.000 1.107 147 W HN 0.052 nan 8.180 nan 0.000 0.586 148 Y N -1.315 119.142 120.300 0.262 0.000 2.669 148 Y HA 0.627 5.175 4.550 -0.004 0.000 0.335 148 Y C 1.084 177.051 175.900 0.110 0.000 1.116 148 Y CA -1.702 56.493 58.100 0.158 0.000 1.081 148 Y CB 0.046 38.599 38.460 0.155 0.000 1.297 148 Y HN -0.053 nan 8.280 nan 0.000 0.484 149 G N 0.000 108.954 108.800 0.257 0.000 5.446 149 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 149 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 149 G CA 0.000 45.189 45.100 0.149 0.000 0.502 149 G HN 0.000 nan 8.290 nan 0.000 0.925