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 3ias_1_Y DATA FIRST_RESID 26 DATA SEQUENCE YPDAPVALKP RFHGRHVLTR HPNGLEKCIG CSLCAAACPA YAIYVEPAEN DATA SEQUENCE DPENPVSAGE RYAKVYEINM LRCIFCGLCE EACPTGAIVL GYDFEMADYE DATA SEQUENCE YSDLVYGKED MLVDVVGTKP QRREAKRTGK PVKVGYVVPY VRPELEGFKA DATA SEQUENCE PTEG 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 26 Y HA 0.000 nan 4.550 nan 0.000 0.201 26 Y C 0.000 175.911 175.900 0.019 0.000 1.272 26 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 26 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 27 P HA 0.083 nan 4.420 nan 0.000 0.247 27 P C 0.799 178.167 177.300 0.112 0.000 1.225 27 P CA 1.079 64.257 63.100 0.129 0.000 0.768 27 P CB 0.461 32.213 31.700 0.086 0.000 1.020 28 D N -0.614 119.886 120.400 0.168 0.000 2.338 28 D HA 0.119 4.759 4.640 0.000 0.000 0.208 28 D C 0.692 177.068 176.300 0.125 0.000 0.997 28 D CA 0.449 54.529 54.000 0.133 0.000 0.880 28 D CB 0.411 41.292 40.800 0.135 0.000 0.980 28 D HN 0.051 nan 8.370 nan 0.000 0.509 29 A N 2.363 125.282 122.820 0.164 0.000 2.310 29 A HA 0.496 4.816 4.320 0.000 0.000 0.304 29 A C -2.443 175.108 177.584 -0.055 0.000 1.231 29 A CA -1.257 50.774 52.037 -0.011 0.000 0.799 29 A CB 1.002 19.889 19.000 -0.188 0.000 1.162 29 A HN -0.166 nan 8.150 nan 0.000 0.486 30 P HA 0.042 nan 4.420 nan 0.000 0.266 30 P C -0.005 177.279 177.300 -0.027 0.000 1.186 30 P CA 0.246 63.335 63.100 -0.019 0.000 0.767 30 P CB 0.462 32.131 31.700 -0.052 0.000 0.820 31 V N 2.116 122.057 119.914 0.046 0.000 2.649 31 V HA 0.314 4.434 4.120 0.000 0.000 0.292 31 V C 0.883 176.966 176.094 -0.019 0.000 1.055 31 V CA -0.154 62.148 62.300 0.002 0.000 1.023 31 V CB 0.868 32.703 31.823 0.021 0.000 0.992 31 V HN 0.727 nan 8.190 nan 0.000 0.480 32 A N 6.420 129.186 122.820 -0.090 0.000 2.341 32 A HA 0.736 5.056 4.320 0.000 0.000 0.326 32 A C -0.597 176.887 177.584 -0.166 0.000 1.402 32 A CA -0.454 51.516 52.037 -0.110 0.000 0.957 32 A CB -0.177 18.756 19.000 -0.111 0.000 1.151 32 A HN 0.687 nan 8.150 nan 0.000 0.533 33 L N 1.705 122.800 121.223 -0.213 0.000 2.399 33 L HA 0.466 4.806 4.340 0.000 0.000 0.265 33 L C 0.578 177.332 176.870 -0.193 0.000 1.089 33 L CA -0.751 53.918 54.840 -0.286 0.000 0.802 33 L CB 0.298 42.057 42.059 -0.500 0.000 1.180 33 L HN 0.391 nan 8.230 nan 0.000 0.454 34 K N 1.880 122.220 120.400 -0.100 0.000 2.180 34 K HA 0.210 4.530 4.320 0.000 0.000 0.251 34 K C -1.614 174.994 176.600 0.013 0.000 1.014 34 K CA -1.854 54.399 56.287 -0.056 0.000 0.913 34 K CB 0.237 32.740 32.500 0.005 0.000 1.008 34 K HN 0.335 nan 8.250 nan 0.000 0.490 35 P HA -0.109 nan 4.420 nan 0.000 0.218 35 P C 0.815 178.333 177.300 0.363 0.000 1.149 35 P CA 1.328 64.485 63.100 0.096 0.000 0.817 35 P CB 0.318 32.034 31.700 0.027 0.000 0.785 36 R N -1.765 118.892 120.500 0.263 0.000 2.310 36 R HA 0.160 4.500 4.340 0.000 0.000 0.202 36 R C 0.708 177.190 176.300 0.304 0.000 0.933 36 R CA -0.422 55.825 56.100 0.246 0.000 1.054 36 R CB -1.065 29.337 30.300 0.169 0.000 0.985 36 R HN 0.064 nan 8.270 nan 0.000 0.489 37 F N 0.948 121.033 119.950 0.226 0.000 2.628 37 F HA -0.082 4.445 4.527 0.000 0.000 0.362 37 F C 0.269 176.214 175.800 0.241 0.000 1.148 37 F CA 0.415 58.529 58.000 0.191 0.000 1.352 37 F CB 0.424 39.524 39.000 0.166 0.000 1.081 37 F HN 0.163 nan 8.300 nan 0.000 0.605 38 H N 4.906 123.305 119.070 -1.118 0.000 2.914 38 H HA 0.321 4.878 4.556 0.000 0.000 0.264 38 H C 0.543 175.350 175.328 -0.868 0.000 1.433 38 H CA -0.335 55.235 56.048 -0.797 0.000 1.342 38 H CB -0.103 29.373 29.762 -0.478 0.000 1.582 38 H HN 0.786 nan 8.280 nan 0.000 0.525 39 G N 1.592 110.212 108.800 -0.300 0.000 2.667 39 G HA2 0.206 4.166 3.960 0.000 0.000 0.310 39 G HA3 0.206 4.166 3.960 0.000 0.000 0.310 39 G C -0.411 174.531 174.900 0.070 0.000 1.259 39 G CA -1.047 44.094 45.100 0.069 0.000 1.019 39 G HN 0.557 nan 8.290 nan 0.000 0.496 40 R N 0.133 120.749 120.500 0.194 0.000 2.474 40 R HA -0.101 4.239 4.340 0.000 0.000 0.290 40 R C -0.429 175.872 176.300 0.002 0.000 0.918 40 R CA 0.075 56.263 56.100 0.146 0.000 1.130 40 R CB -0.231 30.140 30.300 0.119 0.000 0.881 40 R HN 0.620 nan 8.270 nan 0.000 0.416 41 H N 1.766 120.748 119.070 -0.148 0.000 2.897 41 H HA 0.120 4.676 4.556 0.000 0.000 0.347 41 H C 0.163 175.404 175.328 -0.145 0.000 1.068 41 H CA 0.209 56.156 56.048 -0.168 0.000 1.426 41 H CB 0.735 30.418 29.762 -0.132 0.000 1.410 41 H HN 0.470 nan 8.280 nan 0.000 0.597 42 V N 2.249 122.093 119.914 -0.116 0.000 2.604 42 V HA 0.462 4.582 4.120 0.000 0.000 0.305 42 V C -0.556 175.467 176.094 -0.118 0.000 1.043 42 V CA -1.061 61.146 62.300 -0.155 0.000 0.888 42 V CB 1.739 33.323 31.823 -0.399 0.000 0.995 42 V HN 0.585 nan 8.190 nan 0.000 0.429 43 L N 5.252 126.420 121.223 -0.092 0.000 2.264 43 L HA 0.559 4.899 4.340 0.000 0.000 0.289 43 L C 0.765 177.568 176.870 -0.111 0.000 1.044 43 L CA -0.208 54.550 54.840 -0.137 0.000 0.807 43 L CB 1.737 43.691 42.059 -0.176 0.000 1.192 43 L HN 1.005 nan 8.230 nan 0.000 0.425 44 T N 1.033 115.508 114.554 -0.132 0.000 2.927 44 T HA 0.643 4.993 4.350 0.000 0.000 0.281 44 T C -0.005 174.604 174.700 -0.153 0.000 0.998 44 T CA -0.931 61.099 62.100 -0.116 0.000 1.019 44 T CB 1.935 70.728 68.868 -0.126 0.000 1.061 44 T HN 0.507 nan 8.240 nan 0.000 0.518 45 R N -0.051 120.372 120.500 -0.129 0.000 2.854 45 R HA 0.453 4.793 4.340 0.000 0.000 0.271 45 R C -0.045 176.148 176.300 -0.178 0.000 0.996 45 R CA -1.038 54.971 56.100 -0.153 0.000 0.961 45 R CB 1.148 31.422 30.300 -0.044 0.000 1.182 45 R HN 0.695 nan 8.270 nan 0.000 0.479 46 H N 0.681 119.749 119.070 -0.004 0.000 2.597 46 H HA 0.071 4.627 4.556 0.000 0.000 0.370 46 H C -1.592 173.739 175.328 0.004 0.000 1.281 46 H CA -1.697 54.351 56.048 -0.000 0.000 1.422 46 H CB 0.460 30.220 29.762 -0.003 0.000 1.524 46 H HN 0.342 nan 8.280 nan 0.000 0.607 47 P HA -0.066 nan 4.420 nan 0.000 0.226 47 P C 0.617 177.955 177.300 0.064 0.000 1.153 47 P CA 0.953 64.099 63.100 0.076 0.000 0.777 47 P CB 0.224 31.959 31.700 0.059 0.000 0.794 48 N N -0.918 117.830 118.700 0.080 0.000 2.520 48 N HA 0.013 4.753 4.740 0.000 0.000 0.185 48 N C 1.476 177.013 175.510 0.044 0.000 1.068 48 N CA 1.468 54.545 53.050 0.045 0.000 0.911 48 N CB -0.642 37.856 38.487 0.019 0.000 0.961 48 N HN 0.180 nan 8.380 nan 0.000 0.446 49 G N -1.506 107.329 108.800 0.060 0.000 2.213 49 G HA2 -0.226 3.734 3.960 0.000 0.000 0.236 49 G HA3 -0.226 3.734 3.960 0.000 0.000 0.236 49 G C -0.163 174.761 174.900 0.039 0.000 0.991 49 G CA -0.343 44.779 45.100 0.037 0.000 0.629 49 G HN 0.117 nan 8.290 nan 0.000 0.517 50 L N 1.839 123.111 121.223 0.081 0.000 2.456 50 L HA 0.297 4.637 4.340 0.000 0.000 0.272 50 L C 0.981 177.906 176.870 0.092 0.000 1.189 50 L CA 0.281 55.182 54.840 0.101 0.000 0.846 50 L CB 0.137 42.297 42.059 0.168 0.000 1.111 50 L HN 0.364 nan 8.230 nan 0.000 0.475 51 E N 2.970 123.186 120.200 0.026 0.000 2.344 51 E HA 0.014 4.364 4.350 0.000 0.000 0.270 51 E C 0.462 177.047 176.600 -0.024 0.000 1.021 51 E CA -0.272 56.109 56.400 -0.032 0.000 0.887 51 E CB 0.956 30.627 29.700 -0.048 0.000 0.997 51 E HN 0.393 nan 8.360 nan 0.000 0.429 52 K N 0.913 121.194 120.400 -0.198 0.000 2.211 52 K HA -0.083 4.237 4.320 0.000 0.000 0.203 52 K C 0.960 177.535 176.600 -0.042 0.000 1.050 52 K CA 0.396 56.515 56.287 -0.279 0.000 0.945 52 K CB 0.017 32.242 32.500 -0.459 0.000 0.732 52 K HN 0.475 nan 8.250 nan 0.000 0.451 53 C N 1.990 121.249 119.300 -0.069 0.000 2.576 53 C HA 0.209 4.669 4.460 0.000 0.000 0.401 53 C C 1.233 176.240 174.990 0.029 0.000 1.314 53 C CA -0.783 58.204 59.018 -0.052 0.000 1.855 53 C CB -0.903 26.747 27.740 -0.149 0.000 2.537 53 C HN 0.439 nan 8.230 nan 0.000 0.578 54 I N 3.932 124.527 120.570 0.043 0.000 3.816 54 I HA 0.394 4.564 4.170 0.000 0.000 0.334 54 I C 1.224 177.377 176.117 0.059 0.000 1.551 54 I CA 0.181 61.525 61.300 0.072 0.000 1.153 54 I CB -0.644 37.393 38.000 0.062 0.000 1.197 54 I HN 0.874 nan 8.210 nan 0.000 0.439 55 G N 2.435 111.272 108.800 0.061 0.000 2.366 55 G HA2 -0.330 3.630 3.960 0.000 0.000 0.299 55 G HA3 -0.330 3.630 3.960 0.000 0.000 0.299 55 G C 0.738 175.660 174.900 0.036 0.000 1.020 55 G CA 0.501 45.636 45.100 0.058 0.000 1.026 55 G HN 0.890 nan 8.290 nan 0.000 0.512 56 C N -2.356 116.970 119.300 0.042 0.000 2.551 56 C HA 0.624 5.084 4.460 0.000 0.000 0.277 56 C C 2.155 177.157 174.990 0.020 0.000 1.349 56 C CA 0.878 59.911 59.018 0.024 0.000 1.750 56 C CB 0.069 27.822 27.740 0.022 0.000 2.058 56 C HN 2.073 nan 8.230 nan 0.000 0.518 57 S N -0.665 115.062 115.700 0.045 0.000 3.228 57 S HA -0.156 4.314 4.470 0.000 0.000 0.282 57 S C 0.637 175.244 174.600 0.012 0.000 1.286 57 S CA 0.773 58.987 58.200 0.023 0.000 1.066 57 S CB -1.817 61.366 63.200 -0.028 0.000 1.277 57 S HN 0.637 nan 8.310 nan 0.000 0.661 58 L N 1.856 123.093 121.223 0.023 0.000 2.017 58 L HA -0.072 4.268 4.340 0.000 0.000 0.208 58 L C 2.996 179.877 176.870 0.018 0.000 1.073 58 L CA 2.525 57.374 54.840 0.015 0.000 0.745 58 L CB -1.931 40.137 42.059 0.015 0.000 0.894 58 L HN 0.916 nan 8.230 nan 0.000 0.432 59 C N -1.448 117.876 119.300 0.040 0.000 2.376 59 C HA -0.222 4.238 4.460 0.000 0.000 0.275 59 C C 2.843 177.836 174.990 0.006 0.000 1.200 59 C CA 0.414 59.454 59.018 0.037 0.000 1.756 59 C CB -1.799 26.000 27.740 0.099 0.000 2.050 59 C HN 0.512 nan 8.230 nan 0.000 0.460 60 A N 1.480 124.298 122.820 -0.004 0.000 1.933 60 A HA 0.218 4.538 4.320 0.000 0.000 0.218 60 A C 2.539 180.124 177.584 0.003 0.000 1.175 60 A CA 2.423 54.439 52.037 -0.035 0.000 0.628 60 A CB -1.202 17.752 19.000 -0.077 0.000 0.814 60 A HN 1.088 nan 8.150 nan 0.000 0.444 61 A N -0.627 122.195 122.820 0.005 0.000 2.067 61 A HA 0.274 4.594 4.320 0.000 0.000 0.219 61 A C 2.152 179.759 177.584 0.037 0.000 1.158 61 A CA 1.664 53.717 52.037 0.026 0.000 0.661 61 A CB -0.555 18.449 19.000 0.007 0.000 0.801 61 A HN 1.051 nan 8.150 nan 0.000 0.452 62 A N -1.879 120.946 122.820 0.008 0.000 2.275 62 A HA 0.252 4.572 4.320 0.000 0.000 0.212 62 A C 0.971 178.526 177.584 -0.048 0.000 1.201 62 A CA 0.287 52.318 52.037 -0.011 0.000 0.843 62 A CB -0.873 18.119 19.000 -0.014 0.000 0.873 62 A HN 0.536 nan 8.150 nan 0.000 0.492 63 C N 2.289 121.551 119.300 -0.063 0.000 2.566 63 C HA 0.380 4.840 4.460 0.000 0.000 0.393 63 C C -0.502 174.297 174.990 -0.318 0.000 1.309 63 C CA -1.269 57.663 59.018 -0.143 0.000 1.801 63 C CB 0.355 28.025 27.740 -0.117 0.000 2.493 63 C HN 0.474 nan 8.230 nan 0.000 0.575 64 P HA 0.035 nan 4.420 nan 0.000 0.233 64 P C 0.503 177.472 177.300 -0.552 0.000 1.167 64 P CA 1.146 64.016 63.100 -0.382 0.000 0.770 64 P CB 0.210 31.795 31.700 -0.192 0.000 0.837 65 A N -1.751 120.786 122.820 -0.472 0.000 2.508 65 A HA 0.269 4.589 4.320 0.000 0.000 0.257 65 A C -0.306 177.140 177.584 -0.229 0.000 1.226 65 A CA -0.518 51.326 52.037 -0.321 0.000 0.947 65 A CB -0.593 18.326 19.000 -0.133 0.000 1.079 65 A HN -0.081 nan 8.150 nan 0.000 0.531 66 Y N -2.116 118.168 120.300 -0.027 0.000 3.037 66 Y HA -0.299 4.251 4.550 0.000 0.000 0.204 66 Y C 1.363 177.244 175.900 -0.032 0.000 1.275 66 Y CA 0.209 58.290 58.100 -0.031 0.000 1.066 66 Y CB -2.245 36.206 38.460 -0.016 0.000 1.305 66 Y HN 0.457 nan 8.280 nan 0.000 0.499 67 A N -0.697 122.125 122.820 0.002 0.000 2.348 67 A HA 0.507 4.827 4.320 0.000 0.000 0.224 67 A C 0.631 178.158 177.584 -0.096 0.000 1.227 67 A CA 0.145 52.154 52.037 -0.048 0.000 0.885 67 A CB 0.425 19.356 19.000 -0.115 0.000 0.933 67 A HN 0.397 nan 8.150 nan 0.000 0.506 68 I N -0.729 119.789 120.570 -0.088 0.000 2.509 68 I HA 0.368 4.539 4.170 0.000 0.000 0.293 68 I C -1.195 174.874 176.117 -0.081 0.000 1.020 68 I CA -0.861 60.338 61.300 -0.168 0.000 1.088 68 I CB 1.834 39.681 38.000 -0.256 0.000 1.267 68 I HN 0.186 nan 8.210 nan 0.000 0.430 69 Y N 5.993 126.170 120.300 -0.204 0.000 2.350 69 Y HA 0.635 5.185 4.550 0.000 0.000 0.338 69 Y C -1.038 174.768 175.900 -0.157 0.000 0.961 69 Y CA -0.769 57.252 58.100 -0.132 0.000 1.100 69 Y CB 1.625 40.035 38.460 -0.082 0.000 1.179 69 Y HN 0.214 nan 8.280 nan 0.000 0.454 70 V N 6.052 125.929 119.914 -0.063 0.000 2.483 70 V HA 0.352 4.472 4.120 0.000 0.000 0.297 70 V C -0.804 175.345 176.094 0.092 0.000 1.027 70 V CA -0.996 61.346 62.300 0.070 0.000 0.855 70 V CB 1.677 33.531 31.823 0.052 0.000 0.995 70 V HN 0.706 nan 8.190 nan 0.000 0.424 71 E N 7.118 127.437 120.200 0.199 0.000 2.109 71 E HA 0.398 4.748 4.350 0.000 0.000 0.278 71 E C -2.487 174.138 176.600 0.041 0.000 0.954 71 E CA -1.614 54.866 56.400 0.134 0.000 0.779 71 E CB 2.407 32.202 29.700 0.158 0.000 1.093 71 E HN 0.470 nan 8.360 nan 0.000 0.401 72 P HA 0.487 nan 4.420 nan 0.000 0.284 72 P C -1.267 175.905 177.300 -0.214 0.000 1.287 72 P CA -0.472 62.563 63.100 -0.109 0.000 0.824 72 P CB 1.564 33.219 31.700 -0.075 0.000 1.180 73 A N -0.589 121.984 122.820 -0.412 0.000 2.601 73 A HA 0.418 4.738 4.320 0.000 0.000 0.291 73 A C -1.127 176.178 177.584 -0.464 0.000 1.075 73 A CA -0.625 51.137 52.037 -0.458 0.000 0.671 73 A CB 0.698 19.346 19.000 -0.587 0.000 1.277 73 A HN 0.513 nan 8.150 nan 0.000 0.417 74 E N 1.052 121.125 120.200 -0.211 0.000 2.313 74 E HA 0.212 4.562 4.350 0.000 0.000 0.276 74 E C -0.169 176.492 176.600 0.101 0.000 1.031 74 E CA -0.550 55.818 56.400 -0.053 0.000 0.857 74 E CB 0.504 30.198 29.700 -0.010 0.000 1.040 74 E HN 0.592 nan 8.360 nan 0.000 0.408 75 N N 2.405 121.224 118.700 0.198 0.000 2.381 75 N HA -0.042 4.698 4.740 0.000 0.000 0.241 75 N C -0.828 174.779 175.510 0.162 0.000 1.279 75 N CA 0.328 53.551 53.050 0.288 0.000 0.896 75 N CB 0.686 39.291 38.487 0.196 0.000 1.118 75 N HN 0.489 nan 8.380 nan 0.000 0.438 76 D N 1.176 121.650 120.400 0.124 0.000 2.427 76 D HA 0.278 4.918 4.640 0.000 0.000 0.226 76 D C -1.866 174.459 176.300 0.041 0.000 1.076 76 D CA -2.011 52.032 54.000 0.071 0.000 0.849 76 D CB 1.299 42.134 40.800 0.058 0.000 1.052 76 D HN 0.166 nan 8.370 nan 0.000 0.515 77 P HA -0.145 nan 4.420 nan 0.000 0.218 77 P C 0.965 178.273 177.300 0.014 0.000 1.146 77 P CA 0.965 64.079 63.100 0.023 0.000 0.813 77 P CB 0.609 32.322 31.700 0.020 0.000 0.778 78 E N -0.661 119.548 120.200 0.014 0.000 2.016 78 E HA -0.083 4.267 4.350 0.000 0.000 0.190 78 E C 0.730 177.331 176.600 0.002 0.000 0.985 78 E CA 0.902 57.306 56.400 0.008 0.000 0.802 78 E CB -0.414 29.291 29.700 0.009 0.000 0.762 78 E HN -0.015 nan 8.360 nan 0.000 0.448 79 N N 1.003 119.704 118.700 0.001 0.000 2.816 79 N HA 0.189 4.929 4.740 0.000 0.000 0.236 79 N C -2.657 172.837 175.510 -0.027 0.000 1.076 79 N CA -2.084 50.958 53.050 -0.013 0.000 0.902 79 N CB 0.974 39.452 38.487 -0.015 0.000 1.149 79 N HN -0.003 nan 8.380 nan 0.000 0.506 80 P HA 0.079 nan 4.420 nan 0.000 0.288 80 P C -0.025 177.211 177.300 -0.106 0.000 1.291 80 P CA -0.202 62.876 63.100 -0.037 0.000 0.766 80 P CB 1.427 33.117 31.700 -0.017 0.000 1.242 81 V N -2.600 117.237 119.914 -0.129 0.000 3.273 81 V HA 0.056 4.176 4.120 0.000 0.000 0.208 81 V C 0.910 176.951 176.094 -0.089 0.000 1.464 81 V CA 0.996 63.163 62.300 -0.221 0.000 1.270 81 V CB 0.156 31.607 31.823 -0.619 0.000 1.161 81 V HN 0.798 nan 8.190 nan 0.000 0.512 82 S N -0.340 115.353 115.700 -0.011 0.000 2.740 82 S HA 0.827 5.297 4.470 0.000 0.000 0.300 82 S C 0.704 175.340 174.600 0.059 0.000 1.147 82 S CA 0.181 58.419 58.200 0.064 0.000 0.871 82 S CB 1.933 65.201 63.200 0.114 0.000 1.173 82 S HN 0.456 nan 8.310 nan 0.000 0.510 83 A N 0.641 123.496 122.820 0.059 0.000 1.930 83 A HA 0.467 4.787 4.320 0.000 0.000 0.215 83 A C 1.426 179.027 177.584 0.028 0.000 1.176 83 A CA 0.933 52.980 52.037 0.016 0.000 0.632 83 A CB -1.482 17.496 19.000 -0.037 0.000 0.819 83 A HN 1.172 nan 8.150 nan 0.000 0.445 84 G N -0.199 108.630 108.800 0.049 0.000 2.527 84 G HA2 0.222 4.182 3.960 0.000 0.000 0.279 84 G HA3 0.222 4.182 3.960 0.000 0.000 0.279 84 G C 0.478 175.410 174.900 0.053 0.000 1.374 84 G CA 0.315 45.442 45.100 0.044 0.000 1.053 84 G HN 0.564 nan 8.290 nan 0.000 0.539 85 E N -1.331 118.895 120.200 0.044 0.000 2.489 85 E HA 0.114 4.464 4.350 0.000 0.000 0.193 85 E C 1.023 177.658 176.600 0.058 0.000 1.057 85 E CA -0.011 56.417 56.400 0.047 0.000 0.866 85 E CB 0.436 30.152 29.700 0.027 0.000 0.916 85 E HN 0.314 nan 8.360 nan 0.000 0.500 86 R N 0.713 121.252 120.500 0.066 0.000 2.673 86 R HA 0.341 4.681 4.340 0.000 0.000 0.281 86 R C -1.746 174.621 176.300 0.113 0.000 0.991 86 R CA -0.751 55.372 56.100 0.038 0.000 0.896 86 R CB 1.376 31.677 30.300 0.001 0.000 1.201 86 R HN 0.086 nan 8.270 nan 0.000 0.457 87 Y N 0.249 120.562 120.300 0.022 0.000 2.644 87 Y HA 0.757 5.307 4.550 0.000 0.000 0.338 87 Y C -1.568 174.351 175.900 0.032 0.000 1.119 87 Y CA -1.296 56.817 58.100 0.021 0.000 1.060 87 Y CB 1.342 39.813 38.460 0.018 0.000 1.294 87 Y HN 0.581 nan 8.280 nan 0.000 0.472 88 A N 2.907 125.899 122.820 0.287 0.000 2.506 88 A HA 0.301 4.621 4.320 0.000 0.000 0.320 88 A C 1.056 178.805 177.584 0.274 0.000 1.424 88 A CA -0.511 51.633 52.037 0.179 0.000 1.044 88 A CB 0.023 19.134 19.000 0.185 0.000 1.140 88 A HN 0.921 nan 8.150 nan 0.000 0.538 89 K N 1.939 122.366 120.400 0.045 0.000 2.002 89 K HA -0.036 4.284 4.320 0.000 0.000 0.209 89 K C 0.051 176.763 176.600 0.188 0.000 1.048 89 K CA 1.514 57.903 56.287 0.170 0.000 0.930 89 K CB 0.016 32.516 32.500 0.001 0.000 0.714 89 K HN 0.476 nan 8.250 nan 0.000 0.438 90 V N 0.898 120.905 119.914 0.156 0.000 2.487 90 V HA 0.244 4.364 4.120 0.000 0.000 0.298 90 V C -1.476 174.760 176.094 0.237 0.000 1.028 90 V CA -0.836 61.563 62.300 0.165 0.000 0.860 90 V CB 1.306 33.196 31.823 0.112 0.000 0.991 90 V HN 0.159 nan 8.190 nan 0.000 0.427 91 Y N 3.724 124.074 120.300 0.083 0.000 2.333 91 Y HA 0.554 5.104 4.550 0.000 0.000 0.324 91 Y C -0.174 175.759 175.900 0.055 0.000 1.033 91 Y CA -0.342 57.801 58.100 0.071 0.000 1.224 91 Y CB 1.356 39.849 38.460 0.054 0.000 1.120 91 Y HN 0.705 nan 8.280 nan 0.000 0.457 92 E N 6.733 126.815 120.200 -0.197 0.000 2.248 92 E HA 0.562 4.912 4.350 0.000 0.000 0.267 92 E C -1.241 175.216 176.600 -0.238 0.000 0.877 92 E CA -0.870 55.458 56.400 -0.119 0.000 0.759 92 E CB 2.761 32.438 29.700 -0.038 0.000 1.182 92 E HN 0.519 nan 8.360 nan 0.000 0.418 93 I N 2.403 122.866 120.570 -0.178 0.000 2.439 93 I HA 0.172 4.342 4.170 0.000 0.000 0.285 93 I C -0.119 175.906 176.117 -0.153 0.000 1.021 93 I CA -0.636 60.510 61.300 -0.258 0.000 1.091 93 I CB 1.482 39.212 38.000 -0.450 0.000 1.242 93 I HN 0.457 nan 8.210 nan 0.000 0.439 94 N N 7.411 126.041 118.700 -0.116 0.000 2.498 94 N HA 0.045 4.785 4.740 0.000 0.000 0.277 94 N C 1.011 176.457 175.510 -0.107 0.000 1.208 94 N CA -0.358 52.655 53.050 -0.062 0.000 1.029 94 N CB 0.633 39.119 38.487 -0.003 0.000 1.403 94 N HN 0.587 nan 8.380 nan 0.000 0.500 95 M N 2.523 122.053 119.600 -0.116 0.000 2.623 95 M HA -0.144 4.336 4.480 0.000 0.000 0.258 95 M C 1.526 177.819 176.300 -0.012 0.000 1.067 95 M CA 0.797 56.029 55.300 -0.113 0.000 1.068 95 M CB -0.414 32.077 32.600 -0.182 0.000 1.409 95 M HN 0.602 nan 8.290 nan 0.000 0.504 96 L N -1.211 119.962 121.223 -0.083 0.000 2.084 96 L HA -0.136 4.204 4.340 0.000 0.000 0.202 96 L C 2.568 179.435 176.870 -0.005 0.000 1.074 96 L CA 0.798 55.587 54.840 -0.085 0.000 0.757 96 L CB -0.526 41.360 42.059 -0.288 0.000 0.918 96 L HN 0.122 nan 8.230 nan 0.000 0.444 97 R N 0.109 120.602 120.500 -0.011 0.000 2.105 97 R HA -0.118 4.222 4.340 0.000 0.000 0.239 97 R C 1.119 177.423 176.300 0.007 0.000 1.135 97 R CA 0.444 56.554 56.100 0.017 0.000 0.967 97 R CB -0.888 29.426 30.300 0.023 0.000 0.861 97 R HN 0.361 nan 8.270 nan 0.000 0.442 98 C N 0.454 119.734 119.300 -0.032 0.000 2.590 98 C HA 0.006 4.466 4.460 0.000 0.000 0.411 98 C C 1.729 176.781 174.990 0.103 0.000 1.420 98 C CA -0.603 58.350 59.018 -0.108 0.000 1.643 98 C CB -0.891 26.624 27.740 -0.376 0.000 2.528 98 C HN 0.509 nan 8.230 nan 0.000 0.606 99 I N 5.439 126.058 120.570 0.080 0.000 3.860 99 I HA 0.342 4.512 4.170 0.000 0.000 0.319 99 I C 0.414 176.766 176.117 0.392 0.000 1.279 99 I CA 0.234 61.660 61.300 0.210 0.000 1.220 99 I CB -0.404 37.636 38.000 0.065 0.000 1.027 99 I HN 0.788 nan 8.210 nan 0.000 0.428 100 F N -0.673 119.269 119.950 -0.012 0.000 2.695 100 F HA -0.294 4.233 4.527 0.000 0.000 0.305 100 F C 1.471 177.311 175.800 0.066 0.000 1.044 100 F CA 0.392 58.379 58.000 -0.023 0.000 1.049 100 F CB -2.207 36.758 39.000 -0.058 0.000 1.267 100 F HN 0.179 nan 8.300 nan 0.000 0.828 101 C N -1.564 117.795 119.300 0.098 0.000 2.525 101 C HA 0.567 5.027 4.460 0.000 0.000 0.291 101 C C 2.107 177.119 174.990 0.037 0.000 1.351 101 C CA 0.178 59.256 59.018 0.101 0.000 1.771 101 C CB -0.021 27.727 27.740 0.013 0.000 2.177 101 C HN 1.681 nan 8.230 nan 0.000 0.510 102 G N 1.273 109.971 108.800 -0.169 0.000 2.198 102 G HA2 -0.261 3.700 3.960 0.000 0.000 0.257 102 G HA3 -0.261 3.700 3.960 0.000 0.000 0.257 102 G C 0.478 175.295 174.900 -0.139 0.000 1.042 102 G CA 0.558 45.481 45.100 -0.294 0.000 0.791 102 G HN 0.562 nan 8.290 nan 0.000 0.502 103 L N -0.316 120.855 121.223 -0.086 0.000 2.109 103 L HA -0.086 4.254 4.340 0.000 0.000 0.207 103 L C 3.320 180.157 176.870 -0.054 0.000 1.086 103 L CA 1.974 56.780 54.840 -0.056 0.000 0.760 103 L CB -0.508 41.521 42.059 -0.049 0.000 0.910 103 L HN 0.764 nan 8.230 nan 0.000 0.437 104 C N -1.549 117.716 119.300 -0.058 0.000 2.453 104 C HA -0.164 4.296 4.460 0.000 0.000 0.277 104 C C 2.533 177.503 174.990 -0.033 0.000 1.262 104 C CA 0.669 59.671 59.018 -0.026 0.000 1.718 104 C CB -1.125 26.620 27.740 0.008 0.000 2.031 104 C HN 0.598 nan 8.230 nan 0.000 0.480 105 E N 1.582 121.735 120.200 -0.077 0.000 2.160 105 E HA -0.310 4.040 4.350 0.000 0.000 0.195 105 E C 2.190 178.749 176.600 -0.068 0.000 0.991 105 E CA 1.767 58.111 56.400 -0.093 0.000 0.810 105 E CB -0.273 29.325 29.700 -0.169 0.000 0.742 105 E HN 0.839 nan 8.360 nan 0.000 0.466 106 E N -0.216 119.947 120.200 -0.063 0.000 2.028 106 E HA -0.144 4.206 4.350 0.000 0.000 0.190 106 E C 1.932 178.517 176.600 -0.026 0.000 0.984 106 E CA 1.082 57.457 56.400 -0.042 0.000 0.800 106 E CB -0.169 29.509 29.700 -0.037 0.000 0.758 106 E HN 0.314 nan 8.360 nan 0.000 0.448 107 A N 0.704 123.511 122.820 -0.022 0.000 1.969 107 A HA -0.086 4.234 4.320 0.000 0.000 0.218 107 A C 1.380 178.960 177.584 -0.006 0.000 1.169 107 A CA 0.641 52.671 52.037 -0.011 0.000 0.635 107 A CB -0.868 18.128 19.000 -0.008 0.000 0.810 107 A HN 0.503 nan 8.150 nan 0.000 0.445 108 C N 2.035 121.331 119.300 -0.007 0.000 2.437 108 C HA 0.189 4.649 4.460 0.000 0.000 0.399 108 C C -0.575 174.411 174.990 -0.007 0.000 1.478 108 C CA -0.275 58.740 59.018 -0.005 0.000 1.538 108 C CB 0.063 27.793 27.740 -0.017 0.000 2.506 108 C HN 0.504 nan 8.230 nan 0.000 0.603 109 P HA 0.118 nan 4.420 nan 0.000 0.268 109 P C 0.705 178.011 177.300 0.011 0.000 1.329 109 P CA 0.751 63.854 63.100 0.005 0.000 0.899 109 P CB 0.098 31.803 31.700 0.009 0.000 1.378 110 T N -6.111 108.446 114.554 0.005 0.000 2.958 110 T HA 0.374 4.724 4.350 0.000 0.000 0.256 110 T C 1.406 176.098 174.700 -0.015 0.000 0.983 110 T CA 0.600 62.709 62.100 0.015 0.000 0.924 110 T CB -0.384 68.495 68.868 0.019 0.000 1.136 110 T HN 0.105 nan 8.240 nan 0.000 0.506 111 G N 1.341 110.120 108.800 -0.035 0.000 2.160 111 G HA2 -0.117 3.843 3.960 0.000 0.000 0.244 111 G HA3 -0.117 3.843 3.960 0.000 0.000 0.244 111 G C 0.968 175.810 174.900 -0.096 0.000 1.022 111 G CA 0.234 45.299 45.100 -0.058 0.000 0.741 111 G HN 0.957 nan 8.290 nan 0.000 0.508 112 A N -0.613 122.145 122.820 -0.104 0.000 1.841 112 A HA 0.452 4.772 4.320 0.000 0.000 0.214 112 A C 1.374 178.869 177.584 -0.148 0.000 1.195 112 A CA 1.595 53.544 52.037 -0.146 0.000 0.611 112 A CB -0.037 18.871 19.000 -0.154 0.000 0.835 112 A HN 1.322 nan 8.150 nan 0.000 0.443 113 I N 0.938 121.435 120.570 -0.122 0.000 2.352 113 I HA 0.417 4.587 4.170 0.000 0.000 0.290 113 I C -0.752 175.306 176.117 -0.099 0.000 1.036 113 I CA -0.229 61.019 61.300 -0.086 0.000 1.336 113 I CB 0.966 38.977 38.000 0.018 0.000 1.407 113 I HN 0.051 nan 8.210 nan 0.000 0.497 114 V N 7.519 127.347 119.914 -0.142 0.000 2.876 114 V HA 0.383 4.503 4.120 0.000 0.000 0.312 114 V C -0.190 175.726 176.094 -0.296 0.000 1.085 114 V CA -1.018 61.160 62.300 -0.204 0.000 0.945 114 V CB 2.007 33.715 31.823 -0.192 0.000 1.017 114 V HN 0.434 nan 8.190 nan 0.000 0.428 115 L N 3.332 124.327 121.223 -0.379 0.000 2.315 115 L HA 0.432 4.772 4.340 0.000 0.000 0.283 115 L C 1.227 177.808 176.870 -0.481 0.000 1.089 115 L CA 0.328 54.878 54.840 -0.484 0.000 0.833 115 L CB 0.720 42.424 42.059 -0.592 0.000 1.170 115 L HN 0.947 nan 8.230 nan 0.000 0.442 116 G N 2.061 110.579 108.800 -0.470 0.000 2.485 116 G HA2 0.020 3.980 3.960 0.000 0.000 0.260 116 G HA3 0.020 3.980 3.960 0.000 0.000 0.260 116 G C 0.077 174.722 174.900 -0.424 0.000 1.459 116 G CA 0.194 44.932 45.100 -0.604 0.000 1.060 116 G HN 0.557 nan 8.290 nan 0.000 0.546 117 Y N -0.570 119.749 120.300 0.031 0.000 2.638 117 Y HA 0.216 4.766 4.550 0.000 0.000 0.275 117 Y C 0.937 176.779 175.900 -0.098 0.000 1.122 117 Y CA -0.451 57.639 58.100 -0.016 0.000 1.266 117 Y CB -0.401 37.888 38.460 -0.285 0.000 1.317 117 Y HN 0.333 nan 8.280 nan 0.000 0.501 118 D N 0.773 121.266 120.400 0.155 0.000 2.474 118 D HA 0.038 4.678 4.640 0.000 0.000 0.232 118 D C 0.275 176.745 176.300 0.283 0.000 1.177 118 D CA 1.206 55.331 54.000 0.209 0.000 0.876 118 D CB 0.248 41.227 40.800 0.298 0.000 1.208 118 D HN 0.317 nan 8.370 nan 0.000 0.464 119 F N -2.661 117.403 119.950 0.190 0.000 3.043 119 F HA 0.219 4.746 4.527 0.000 0.000 0.400 119 F C -0.026 175.834 175.800 0.101 0.000 1.022 119 F CA -0.592 57.489 58.000 0.135 0.000 1.005 119 F CB -0.252 38.838 39.000 0.150 0.000 1.338 119 F HN 0.094 nan 8.300 nan 0.000 0.543 120 E N 4.366 124.269 120.200 -0.494 0.000 1.842 120 E HA 0.191 4.541 4.350 0.000 0.000 0.278 120 E C 0.512 177.087 176.600 -0.041 0.000 1.171 120 E CA 0.224 56.469 56.400 -0.257 0.000 1.127 120 E CB -0.177 29.305 29.700 -0.364 0.000 1.100 120 E HN 0.725 nan 8.360 nan 0.000 0.456 121 M N -1.462 118.161 119.600 0.038 0.000 2.687 121 M HA 0.392 4.872 4.480 0.000 0.000 0.413 121 M C 0.149 176.474 176.300 0.042 0.000 1.216 121 M CA -0.581 54.766 55.300 0.079 0.000 0.871 121 M CB 0.783 33.468 32.600 0.143 0.000 1.481 121 M HN 0.023 nan 8.290 nan 0.000 0.521 122 A N 1.543 124.361 122.820 -0.004 0.000 2.540 122 A HA 0.388 4.708 4.320 0.000 0.000 0.239 122 A C -0.423 177.056 177.584 -0.176 0.000 1.061 122 A CA 0.592 52.590 52.037 -0.065 0.000 0.758 122 A CB 0.152 19.115 19.000 -0.061 0.000 0.991 122 A HN 0.641 nan 8.150 nan 0.000 0.502 123 D N -0.045 120.221 120.400 -0.223 0.000 2.798 123 D HA 0.482 5.122 4.640 0.000 0.000 0.308 123 D C -0.130 175.921 176.300 -0.416 0.000 1.187 123 D CA -0.219 53.554 54.000 -0.378 0.000 1.033 123 D CB 0.839 41.571 40.800 -0.113 0.000 1.445 123 D HN 0.337 nan 8.370 nan 0.000 0.550 124 Y N 0.432 120.764 120.300 0.053 0.000 2.333 124 Y HA 0.258 4.808 4.550 0.000 0.000 0.287 124 Y C 0.717 176.657 175.900 0.067 0.000 1.149 124 Y CA 0.170 58.302 58.100 0.053 0.000 1.193 124 Y CB 0.144 38.631 38.460 0.044 0.000 1.175 124 Y HN 0.077 nan 8.280 nan 0.000 0.518 125 E N 0.440 120.781 120.200 0.234 0.000 2.200 125 E HA 0.034 4.384 4.350 0.000 0.000 0.283 125 E C -0.161 176.552 176.600 0.187 0.000 1.015 125 E CA -0.410 56.103 56.400 0.188 0.000 0.819 125 E CB 0.976 30.769 29.700 0.155 0.000 1.081 125 E HN 0.233 nan 8.360 nan 0.000 0.397 126 Y N 3.270 123.612 120.300 0.070 0.000 2.029 126 Y HA -0.397 4.153 4.550 0.000 0.000 0.269 126 Y C 2.065 178.001 175.900 0.060 0.000 1.201 126 Y CA 2.573 60.709 58.100 0.060 0.000 1.115 126 Y CB -0.185 38.304 38.460 0.048 0.000 0.945 126 Y HN 0.456 nan 8.280 nan 0.000 0.497 127 S N -0.072 115.838 115.700 0.350 0.000 2.507 127 S HA -0.139 4.331 4.470 0.000 0.000 0.235 127 S C 1.205 175.880 174.600 0.126 0.000 0.988 127 S CA 1.003 59.343 58.200 0.234 0.000 0.944 127 S CB -0.263 63.037 63.200 0.166 0.000 0.762 127 S HN 0.520 nan 8.310 nan 0.000 0.526 128 D N 1.083 121.548 120.400 0.108 0.000 2.363 128 D HA 0.090 4.730 4.640 0.000 0.000 0.226 128 D C 1.164 177.508 176.300 0.074 0.000 1.020 128 D CA 0.441 54.485 54.000 0.073 0.000 0.892 128 D CB 0.060 40.910 40.800 0.082 0.000 0.900 128 D HN 0.359 nan 8.370 nan 0.000 0.531 129 L N 0.373 121.647 121.223 0.085 0.000 2.640 129 L HA 0.135 4.475 4.340 0.000 0.000 0.230 129 L C 0.597 177.588 176.870 0.202 0.000 1.123 129 L CA -0.020 54.903 54.840 0.138 0.000 0.900 129 L CB 0.969 43.026 42.059 -0.004 0.000 1.146 129 L HN -0.176 nan 8.230 nan 0.000 0.484 130 V N 0.686 120.687 119.914 0.144 0.000 2.427 130 V HA 0.106 4.226 4.120 0.000 0.000 0.268 130 V C -0.478 175.750 176.094 0.224 0.000 1.046 130 V CA -0.325 62.061 62.300 0.142 0.000 0.970 130 V CB 0.373 32.241 31.823 0.075 0.000 1.001 130 V HN 0.023 nan 8.190 nan 0.000 0.476 131 Y N 5.336 125.614 120.300 -0.036 0.000 2.335 131 Y HA 0.589 5.139 4.550 0.000 0.000 0.331 131 Y C 1.037 176.939 175.900 0.003 0.000 1.094 131 Y CA 0.096 58.191 58.100 -0.009 0.000 1.253 131 Y CB 1.265 39.722 38.460 -0.005 0.000 1.203 131 Y HN 0.762 nan 8.280 nan 0.000 0.508 132 G N 2.547 111.397 108.800 0.083 0.000 2.535 132 G HA2 0.164 4.124 3.960 0.000 0.000 0.303 132 G HA3 0.164 4.124 3.960 0.000 0.000 0.303 132 G C 0.815 175.796 174.900 0.134 0.000 1.237 132 G CA -0.589 44.563 45.100 0.086 0.000 0.986 132 G HN 0.685 nan 8.290 nan 0.000 0.494 133 K N -0.193 120.293 120.400 0.144 0.000 2.009 133 K HA -0.143 4.177 4.320 0.000 0.000 0.210 133 K C 2.097 178.750 176.600 0.088 0.000 1.049 133 K CA 1.864 58.238 56.287 0.146 0.000 0.929 133 K CB 0.012 32.591 32.500 0.132 0.000 0.714 133 K HN 0.558 nan 8.250 nan 0.000 0.440 134 E N 0.404 120.640 120.200 0.059 0.000 2.512 134 E HA -0.130 4.220 4.350 0.000 0.000 0.195 134 E C 0.315 176.935 176.600 0.034 0.000 1.083 134 E CA 0.778 57.201 56.400 0.039 0.000 0.873 134 E CB 0.053 29.767 29.700 0.024 0.000 0.897 134 E HN 0.291 nan 8.360 nan 0.000 0.514 135 D N -0.009 120.416 120.400 0.041 0.000 2.354 135 D HA 0.178 4.818 4.640 0.000 0.000 0.209 135 D C 1.196 177.583 176.300 0.146 0.000 1.015 135 D CA 0.430 54.440 54.000 0.017 0.000 0.867 135 D CB 0.345 41.071 40.800 -0.123 0.000 0.933 135 D HN 0.304 nan 8.370 nan 0.000 0.520 136 M N -0.467 119.220 119.600 0.145 0.000 2.249 136 M HA 0.093 4.573 4.480 0.000 0.000 0.318 136 M C -0.151 176.193 176.300 0.073 0.000 0.930 136 M CA -0.318 55.069 55.300 0.146 0.000 1.080 136 M CB 1.324 34.027 32.600 0.172 0.000 1.797 136 M HN -0.192 nan 8.290 nan 0.000 0.619 137 L N 1.195 122.453 121.223 0.059 0.000 2.503 137 L HA -0.060 4.280 4.340 0.000 0.000 0.287 137 L C 1.794 178.712 176.870 0.080 0.000 1.252 137 L CA 0.591 55.453 54.840 0.036 0.000 0.835 137 L CB 0.187 42.265 42.059 0.031 0.000 1.099 137 L HN 0.169 nan 8.230 nan 0.000 0.516 138 V N -0.914 119.048 119.914 0.079 0.000 2.407 138 V HA -0.172 3.948 4.120 0.000 0.000 0.248 138 V C 1.324 177.554 176.094 0.228 0.000 1.055 138 V CA 1.618 64.031 62.300 0.188 0.000 1.049 138 V CB -1.028 30.889 31.823 0.156 0.000 0.662 138 V HN 0.936 nan 8.190 nan 0.000 0.455 139 D N 0.624 121.101 120.400 0.129 0.000 2.355 139 D HA 0.057 4.697 4.640 0.000 0.000 0.253 139 D C 0.458 176.820 176.300 0.103 0.000 1.187 139 D CA 0.205 54.264 54.000 0.099 0.000 0.900 139 D CB 0.483 41.317 40.800 0.058 0.000 0.915 139 D HN 0.454 nan 8.370 nan 0.000 0.516 140 V N 0.731 120.739 119.914 0.157 0.000 2.667 140 V HA 0.308 4.428 4.120 0.000 0.000 0.308 140 V C -0.624 175.585 176.094 0.191 0.000 1.048 140 V CA -0.696 61.693 62.300 0.147 0.000 0.928 140 V CB 2.258 34.168 31.823 0.145 0.000 1.004 140 V HN 0.036 nan 8.190 nan 0.000 0.444 141 V N 5.907 125.900 119.914 0.131 0.000 2.444 141 V HA 0.939 5.059 4.120 0.000 0.000 0.294 141 V C 0.507 176.673 176.094 0.120 0.000 1.022 141 V CA 0.324 62.692 62.300 0.113 0.000 0.850 141 V CB 0.423 32.269 31.823 0.038 0.000 0.992 141 V HN 1.539 nan 8.190 nan 0.000 0.426 142 G N 4.095 113.000 108.800 0.175 0.000 2.698 142 G HA2 0.015 3.975 3.960 0.000 0.000 0.225 142 G HA3 0.015 3.975 3.960 0.000 0.000 0.225 142 G C -0.128 174.890 174.900 0.196 0.000 1.345 142 G CA -0.093 45.102 45.100 0.158 0.000 0.871 142 G HN 1.405 nan 8.290 nan 0.000 0.540 143 T N -2.544 112.111 114.554 0.169 0.000 2.922 143 T HA 0.671 5.021 4.350 0.000 0.000 0.281 143 T C 1.460 176.231 174.700 0.118 0.000 1.005 143 T CA 0.517 62.757 62.100 0.233 0.000 0.982 143 T CB 1.843 70.867 68.868 0.261 0.000 1.158 143 T HN 0.823 nan 8.240 nan 0.000 0.566 144 K N 0.697 121.128 120.400 0.051 0.000 2.020 144 K HA -0.040 4.280 4.320 0.000 0.000 0.212 144 K C -0.648 175.940 176.600 -0.020 0.000 1.050 144 K CA 1.737 57.936 56.287 -0.146 0.000 0.929 144 K CB -0.897 31.341 32.500 -0.436 0.000 0.714 144 K HN 0.533 nan 8.250 nan 0.000 0.443 145 P HA -0.110 nan 4.420 nan 0.000 0.217 145 P C 0.930 178.254 177.300 0.040 0.000 1.154 145 P CA 1.268 64.389 63.100 0.036 0.000 0.841 145 P CB 0.001 31.707 31.700 0.010 0.000 0.788 146 Q N -0.121 119.705 119.800 0.042 0.000 2.112 146 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 146 Q C 2.565 178.582 176.000 0.030 0.000 0.987 146 Q CA 1.599 57.421 55.803 0.032 0.000 0.858 146 Q CB -0.240 28.517 28.738 0.033 0.000 0.905 146 Q HN 0.269 nan 8.270 nan 0.000 0.420 147 R N 0.034 120.553 120.500 0.031 0.000 2.062 147 R HA -0.087 4.253 4.340 0.000 0.000 0.231 147 R C 2.364 178.676 176.300 0.020 0.000 1.136 147 R CA 1.130 57.243 56.100 0.023 0.000 0.948 147 R CB -0.340 29.971 30.300 0.018 0.000 0.845 147 R HN 0.161 nan 8.270 nan 0.000 0.430 148 R N 1.244 121.756 120.500 0.020 0.000 2.133 148 R HA -0.239 4.101 4.340 0.000 0.000 0.247 148 R C 2.059 178.380 176.300 0.035 0.000 1.151 148 R CA 2.091 58.206 56.100 0.026 0.000 0.971 148 R CB -0.113 30.208 30.300 0.036 0.000 0.866 148 R HN 0.301 nan 8.270 nan 0.000 0.447 149 E N -0.411 119.814 120.200 0.042 0.000 2.028 149 E HA -0.139 4.211 4.350 0.000 0.000 0.191 149 E C 1.588 178.204 176.600 0.027 0.000 0.988 149 E CA 1.123 57.549 56.400 0.043 0.000 0.799 149 E CB -0.172 29.558 29.700 0.049 0.000 0.755 149 E HN 0.470 nan 8.360 nan 0.000 0.447 150 A N 0.286 123.118 122.820 0.021 0.000 2.259 150 A HA -0.128 4.192 4.320 0.000 0.000 0.212 150 A C 1.817 179.407 177.584 0.011 0.000 1.178 150 A CA 1.164 53.208 52.037 0.013 0.000 0.734 150 A CB -0.263 18.742 19.000 0.009 0.000 0.774 150 A HN 0.074 nan 8.150 nan 0.000 0.481 151 K N 0.673 121.082 120.400 0.014 0.000 2.020 151 K HA -0.028 4.292 4.320 0.000 0.000 0.206 151 K C 2.117 178.723 176.600 0.010 0.000 1.038 151 K CA 1.297 57.590 56.287 0.011 0.000 0.947 151 K CB -0.219 32.287 32.500 0.011 0.000 0.744 151 K HN 0.472 nan 8.250 nan 0.000 0.442 152 R N -0.284 120.224 120.500 0.013 0.000 2.339 152 R HA 0.016 4.356 4.340 0.000 0.000 0.199 152 R C 0.642 176.948 176.300 0.010 0.000 1.018 152 R CA 1.246 57.352 56.100 0.010 0.000 1.036 152 R CB -0.142 30.165 30.300 0.012 0.000 0.899 152 R HN 0.068 nan 8.270 nan 0.000 0.473 153 T N -0.139 114.422 114.554 0.011 0.000 3.021 153 T HA 0.174 4.524 4.350 0.000 0.000 0.245 153 T C 1.134 175.838 174.700 0.006 0.000 1.028 153 T CA 1.169 63.275 62.100 0.009 0.000 1.139 153 T CB 0.112 68.987 68.868 0.011 0.000 0.884 153 T HN 0.571 nan 8.240 nan 0.000 0.457 154 G N 1.535 110.338 108.800 0.005 0.000 2.143 154 G HA2 -0.219 3.741 3.960 0.000 0.000 0.249 154 G HA3 -0.219 3.741 3.960 0.000 0.000 0.249 154 G C 0.052 174.953 174.900 0.001 0.000 0.981 154 G CA 0.397 45.498 45.100 0.003 0.000 0.665 154 G HN 0.524 nan 8.290 nan 0.000 0.528 155 K N 1.074 121.475 120.400 0.001 0.000 2.358 155 K HA 0.654 4.974 4.320 0.000 0.000 0.260 155 K C -1.986 174.612 176.600 -0.004 0.000 0.956 155 K CA -2.181 54.105 56.287 -0.002 0.000 0.834 155 K CB 1.572 34.071 32.500 -0.001 0.000 1.102 155 K HN 0.013 nan 8.250 nan 0.000 0.431 156 P HA -0.135 nan 4.420 nan 0.000 0.272 156 P C -0.970 176.321 177.300 -0.015 0.000 1.239 156 P CA -0.356 62.737 63.100 -0.012 0.000 0.807 156 P CB 0.251 31.941 31.700 -0.017 0.000 0.951 157 V N -1.848 118.053 119.914 -0.020 0.000 2.348 157 V HA 0.332 4.452 4.120 0.000 0.000 0.270 157 V C 0.174 176.236 176.094 -0.052 0.000 1.037 157 V CA -0.453 61.832 62.300 -0.026 0.000 0.872 157 V CB 0.411 32.226 31.823 -0.013 0.000 1.002 157 V HN 0.263 nan 8.190 nan 0.000 0.464 158 K N 4.342 124.709 120.400 -0.055 0.000 2.231 158 K HA 0.402 4.722 4.320 0.000 0.000 0.275 158 K C -0.212 176.318 176.600 -0.117 0.000 1.105 158 K CA -0.482 55.756 56.287 -0.082 0.000 0.931 158 K CB 1.321 33.787 32.500 -0.057 0.000 1.296 158 K HN 0.829 nan 8.250 nan 0.000 0.446 159 V N 0.724 120.522 119.914 -0.192 0.000 2.485 159 V HA 0.083 4.203 4.120 0.000 0.000 0.287 159 V C 1.285 177.188 176.094 -0.317 0.000 1.022 159 V CA -0.452 61.662 62.300 -0.309 0.000 1.067 159 V CB 0.704 32.173 31.823 -0.590 0.000 0.967 159 V HN 0.814 nan 8.190 nan 0.000 0.479 160 G N 4.527 113.216 108.800 -0.185 0.000 3.340 160 G HA2 0.282 4.242 3.960 0.000 0.000 0.240 160 G HA3 0.282 4.242 3.960 0.000 0.000 0.240 160 G C 0.028 174.993 174.900 0.110 0.000 1.327 160 G CA 0.238 45.311 45.100 -0.046 0.000 1.170 160 G HN 1.091 nan 8.290 nan 0.000 0.520 161 Y N -2.230 118.080 120.300 0.017 0.000 2.615 161 Y HA 0.747 5.297 4.550 0.000 0.000 0.341 161 Y C -0.834 175.041 175.900 -0.042 0.000 1.089 161 Y CA -2.234 55.891 58.100 0.041 0.000 1.049 161 Y CB 1.384 39.937 38.460 0.154 0.000 1.296 161 Y HN 0.384 nan 8.280 nan 0.000 0.470 162 V N 0.236 120.229 119.914 0.132 0.000 3.147 162 V HA 0.973 5.093 4.120 0.000 0.000 0.306 162 V C -1.169 174.900 176.094 -0.042 0.000 1.209 162 V CA -0.503 61.805 62.300 0.013 0.000 1.023 162 V CB 1.166 32.954 31.823 -0.058 0.000 1.059 162 V HN 1.597 nan 8.190 nan 0.000 0.435 163 V N -0.989 118.855 119.914 -0.117 0.000 3.130 163 V HA 0.761 4.881 4.120 0.000 0.000 0.310 163 V C -2.080 173.896 176.094 -0.196 0.000 1.158 163 V CA -1.296 60.866 62.300 -0.229 0.000 1.029 163 V CB 1.650 33.214 31.823 -0.431 0.000 1.057 163 V HN 0.664 nan 8.190 nan 0.000 0.436 164 P HA 0.009 nan 4.420 nan 0.000 0.216 164 P C -0.338 176.869 177.300 -0.154 0.000 1.153 164 P CA 1.861 64.795 63.100 -0.277 0.000 0.848 164 P CB -0.137 31.260 31.700 -0.505 0.000 0.787 165 Y N -3.351 116.958 120.300 0.015 0.000 2.677 165 Y HA 0.467 5.017 4.550 0.000 0.000 0.334 165 Y C -0.705 175.264 175.900 0.114 0.000 1.196 165 Y CA -2.571 55.561 58.100 0.052 0.000 1.059 165 Y CB 0.228 38.722 38.460 0.057 0.000 1.315 165 Y HN -0.197 nan 8.280 nan 0.000 0.455 166 V N 0.265 120.430 119.914 0.419 0.000 2.614 166 V HA 0.500 4.620 4.120 0.000 0.000 0.291 166 V C 0.550 176.931 176.094 0.478 0.000 1.049 166 V CA -1.045 61.535 62.300 0.467 0.000 1.038 166 V CB 0.531 32.570 31.823 0.361 0.000 0.980 166 V HN 0.857 nan 8.190 nan 0.000 0.481 167 R N 3.888 124.670 120.500 0.469 0.000 2.758 167 R HA 0.109 4.449 4.340 0.000 0.000 0.263 167 R C -1.483 174.926 176.300 0.181 0.000 1.010 167 R CA -0.578 55.712 56.100 0.316 0.000 1.114 167 R CB 0.057 30.485 30.300 0.214 0.000 0.985 167 R HN 0.582 nan 8.270 nan 0.000 0.439 168 P HA -0.140 nan 4.420 nan 0.000 0.215 168 P C 0.405 177.735 177.300 0.050 0.000 1.153 168 P CA 1.258 64.390 63.100 0.053 0.000 0.853 168 P CB 0.250 31.961 31.700 0.019 0.000 0.788 169 E N -0.563 119.660 120.200 0.038 0.000 2.204 169 E HA -0.096 4.254 4.350 0.000 0.000 0.195 169 E C 1.085 177.679 176.600 -0.009 0.000 0.990 169 E CA 0.750 57.152 56.400 0.003 0.000 0.821 169 E CB -0.847 28.841 29.700 -0.019 0.000 0.750 169 E HN 0.264 nan 8.360 nan 0.000 0.477 170 L N 1.412 122.648 121.223 0.021 0.000 2.888 170 L HA 0.137 4.477 4.340 0.000 0.000 0.237 170 L C 0.256 177.195 176.870 0.115 0.000 1.288 170 L CA -0.416 54.441 54.840 0.030 0.000 1.110 170 L CB -0.216 41.863 42.059 0.033 0.000 1.441 170 L HN -0.046 nan 8.230 nan 0.000 0.474 171 E N 1.133 121.377 120.200 0.074 0.000 2.491 171 E HA 0.241 4.591 4.350 0.000 0.000 0.250 171 E C 1.098 177.752 176.600 0.090 0.000 1.061 171 E CA 1.109 57.558 56.400 0.082 0.000 0.942 171 E CB 0.154 29.883 29.700 0.049 0.000 0.957 171 E HN 0.412 nan 8.360 nan 0.000 0.480 172 G N 4.264 113.137 108.800 0.121 0.000 2.428 172 G HA2 -0.258 3.702 3.960 0.000 0.000 0.199 172 G HA3 -0.258 3.702 3.960 0.000 0.000 0.199 172 G C -0.077 174.930 174.900 0.179 0.000 1.005 172 G CA -0.260 44.911 45.100 0.118 0.000 0.671 172 G HN 0.505 nan 8.290 nan 0.000 0.485 173 F N 5.095 125.082 119.950 0.062 0.000 2.490 173 F HA 0.490 5.017 4.527 0.000 0.000 0.357 173 F C 0.878 176.756 175.800 0.131 0.000 1.166 173 F CA -0.520 57.535 58.000 0.092 0.000 1.116 173 F CB 0.110 39.164 39.000 0.090 0.000 1.171 173 F HN 0.008 nan 8.300 nan 0.000 0.576 174 K N 5.887 126.109 120.400 -0.296 0.000 2.349 174 K HA 0.632 4.952 4.320 0.000 0.000 0.288 174 K C -0.350 175.953 176.600 -0.494 0.000 1.058 174 K CA -0.284 55.837 56.287 -0.277 0.000 0.953 174 K CB 0.761 33.176 32.500 -0.142 0.000 0.997 174 K HN 0.643 nan 8.250 nan 0.000 0.477 175 A N 3.947 126.605 122.820 -0.271 0.000 2.609 175 A HA 0.490 4.810 4.320 0.000 0.000 0.291 175 A C -2.702 174.829 177.584 -0.088 0.000 1.096 175 A CA -1.460 50.469 52.037 -0.180 0.000 0.684 175 A CB 1.061 20.081 19.000 0.033 0.000 1.282 175 A HN 0.492 nan 8.150 nan 0.000 0.412 176 P HA 0.098 nan 4.420 nan 0.000 0.263 176 P C 0.466 177.726 177.300 -0.066 0.000 1.247 176 P CA 0.678 63.708 63.100 -0.117 0.000 0.876 176 P CB 0.058 31.637 31.700 -0.200 0.000 0.928 177 T N -1.591 112.938 114.554 -0.041 0.000 3.091 177 T HA 0.080 4.430 4.350 0.000 0.000 0.277 177 T C 1.003 175.691 174.700 -0.019 0.000 0.996 177 T CA -0.257 61.830 62.100 -0.022 0.000 0.897 177 T CB -0.299 68.584 68.868 0.026 0.000 1.109 177 T HN 0.195 nan 8.240 nan 0.000 0.534 178 E N 1.787 121.970 120.200 -0.028 0.000 2.393 178 E HA 0.164 4.514 4.350 0.000 0.000 0.201 178 E C 1.434 178.022 176.600 -0.021 0.000 1.025 178 E CA 0.455 56.843 56.400 -0.021 0.000 0.856 178 E CB -0.649 29.034 29.700 -0.029 0.000 0.771 178 E HN 0.825 nan 8.360 nan 0.000 0.526 179 G N 0.000 108.779 108.800 -0.035 0.000 5.446 179 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 179 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 179 G CA 0.000 45.076 45.100 -0.041 0.000 0.502 179 G HN 0.000 nan 8.290 nan 0.000 0.925