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 2f0o_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM IENAKKVEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KPNNTHEQHL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.598 176.600 -0.004 0.000 0.988 6 K CA 0.000 56.289 56.287 0.004 0.000 0.838 6 K CB 0.000 32.505 32.500 0.009 0.000 1.064 7 L N 4.439 125.689 121.223 0.044 0.000 2.506 7 L HA 0.116 4.456 4.340 0.001 0.000 0.281 7 L C 0.328 177.305 176.870 0.177 0.000 1.228 7 L CA 0.196 55.101 54.840 0.109 0.000 0.850 7 L CB -0.112 42.055 42.059 0.179 0.000 1.110 7 L HN 0.645 nan 8.230 nan 0.000 0.496 8 H N 0.746 119.896 119.070 0.133 0.000 2.600 8 H HA 0.495 5.051 4.556 0.001 0.000 0.357 8 H C -1.125 174.268 175.328 0.108 0.000 1.106 8 H CA -1.595 54.514 56.048 0.102 0.000 1.193 8 H CB 0.751 30.577 29.762 0.107 0.000 1.594 8 H HN 0.348 nan 8.280 nan 0.000 0.526 9 K N 2.056 122.513 120.400 0.096 0.000 2.218 9 K HA 0.320 4.641 4.320 0.001 0.000 0.276 9 K C -0.404 176.151 176.600 -0.074 0.000 1.022 9 K CA -0.379 55.895 56.287 -0.022 0.000 0.946 9 K CB 1.054 33.481 32.500 -0.122 0.000 1.000 9 K HN 0.670 nan 8.250 nan 0.000 0.468 10 E N 2.814 122.981 120.200 -0.055 0.000 2.288 10 E HA 0.311 4.661 4.350 0.001 0.000 0.268 10 E C -2.535 174.089 176.600 0.040 0.000 0.885 10 E CA -2.269 54.131 56.400 0.000 0.000 0.767 10 E CB 1.994 31.765 29.700 0.117 0.000 1.220 10 E HN 0.331 nan 8.360 nan 0.000 0.427 11 P HA 0.306 nan 4.420 nan 0.000 0.274 11 P C -1.283 176.062 177.300 0.075 0.000 1.237 11 P CA -0.229 62.890 63.100 0.031 0.000 0.793 11 P CB 1.110 32.817 31.700 0.012 0.000 0.977 12 A N 0.959 123.804 122.820 0.040 0.000 2.602 12 A HA 0.744 5.065 4.320 0.001 0.000 0.290 12 A C -1.122 176.473 177.584 0.018 0.000 1.114 12 A CA -0.428 51.642 52.037 0.055 0.000 0.683 12 A CB 1.022 20.013 19.000 -0.015 0.000 1.281 12 A HN 0.416 nan 8.150 nan 0.000 0.416 13 T N 1.131 115.703 114.554 0.031 0.000 2.861 13 T HA 0.504 4.854 4.350 0.001 0.000 0.287 13 T C -0.595 174.118 174.700 0.021 0.000 1.003 13 T CA -0.364 61.748 62.100 0.020 0.000 0.977 13 T CB 1.249 70.133 68.868 0.027 0.000 0.996 13 T HN 0.898 nan 8.240 nan 0.000 0.448 14 L N 4.044 125.272 121.223 0.008 0.000 2.455 14 L HA 0.384 4.724 4.340 0.001 0.000 0.272 14 L C 0.386 177.271 176.870 0.025 0.000 1.174 14 L CA 0.533 55.379 54.840 0.010 0.000 0.869 14 L CB -0.133 41.926 42.059 -0.001 0.000 1.130 14 L HN 0.767 nan 8.230 nan 0.000 0.474 15 I N 2.822 123.415 120.570 0.038 0.000 2.900 15 I HA 0.202 4.373 4.170 0.001 0.000 0.251 15 I C 0.434 176.570 176.117 0.033 0.000 1.102 15 I CA 0.037 61.362 61.300 0.041 0.000 1.457 15 I CB 0.132 38.166 38.000 0.057 0.000 1.285 15 I HN 0.592 nan 8.210 nan 0.000 0.459 16 K N 0.934 121.357 120.400 0.038 0.000 2.557 16 K HA 0.579 4.899 4.320 0.001 0.000 0.261 16 K C -1.681 174.938 176.600 0.032 0.000 0.932 16 K CA -0.622 55.683 56.287 0.030 0.000 0.829 16 K CB 2.111 34.629 32.500 0.029 0.000 1.358 16 K HN 0.040 nan 8.250 nan 0.000 0.430 17 A N 4.017 126.851 122.820 0.024 0.000 2.320 17 A HA 0.407 4.727 4.320 0.001 0.000 0.287 17 A C 0.394 177.993 177.584 0.026 0.000 1.181 17 A CA -0.392 51.661 52.037 0.026 0.000 0.831 17 A CB 0.104 19.116 19.000 0.021 0.000 1.102 17 A HN 0.740 nan 8.150 nan 0.000 0.513 18 I N 0.565 121.152 120.570 0.029 0.000 3.339 18 I HA 0.184 4.354 4.170 0.001 0.000 0.285 18 I C 0.393 176.521 176.117 0.019 0.000 1.201 18 I CA 0.924 62.237 61.300 0.022 0.000 1.434 18 I CB 0.310 38.321 38.000 0.019 0.000 1.152 18 I HN 0.689 nan 8.210 nan 0.000 0.443 19 D N -2.312 118.103 120.400 0.024 0.000 2.792 19 D HA 0.275 4.915 4.640 0.001 0.000 0.335 19 D C 0.744 177.065 176.300 0.036 0.000 1.353 19 D CA 0.170 54.185 54.000 0.026 0.000 0.839 19 D CB 0.508 41.317 40.800 0.016 0.000 1.396 19 D HN -0.107 nan 8.370 nan 0.000 0.479 20 G N -0.299 108.524 108.800 0.039 0.000 2.432 20 G HA2 -0.161 3.800 3.960 0.001 0.000 0.219 20 G HA3 -0.161 3.800 3.960 0.001 0.000 0.219 20 G C 0.711 175.635 174.900 0.041 0.000 1.135 20 G CA 1.521 46.650 45.100 0.048 0.000 0.767 20 G HN 0.548 nan 8.290 nan 0.000 0.550 21 D N -1.240 119.178 120.400 0.030 0.000 2.431 21 D HA 0.134 4.775 4.640 0.001 0.000 0.213 21 D C 0.160 176.479 176.300 0.032 0.000 1.130 21 D CA -0.036 53.980 54.000 0.028 0.000 0.834 21 D CB 0.087 40.900 40.800 0.021 0.000 0.985 21 D HN 0.024 nan 8.370 nan 0.000 0.504 22 T N 0.064 114.639 114.554 0.034 0.000 2.991 22 T HA 0.553 4.904 4.350 0.001 0.000 0.303 22 T C -0.852 173.880 174.700 0.054 0.000 1.015 22 T CA -0.573 61.552 62.100 0.042 0.000 1.007 22 T CB 2.310 71.188 68.868 0.017 0.000 1.034 22 T HN -0.113 nan 8.240 nan 0.000 0.446 23 V N 2.583 122.548 119.914 0.085 0.000 2.925 23 V HA 0.568 4.688 4.120 0.001 0.000 0.311 23 V C -0.334 175.839 176.094 0.132 0.000 1.104 23 V CA -1.170 61.179 62.300 0.081 0.000 0.954 23 V CB 2.480 34.333 31.823 0.050 0.000 1.022 23 V HN 0.756 nan 8.190 nan 0.000 0.427 24 K N 3.390 123.853 120.400 0.105 0.000 2.234 24 K HA 0.756 5.076 4.320 0.001 0.000 0.277 24 K C -1.424 175.258 176.600 0.137 0.000 1.038 24 K CA -0.368 55.999 56.287 0.134 0.000 0.888 24 K CB 0.719 33.272 32.500 0.087 0.000 1.091 24 K HN 0.605 nan 8.250 nan 0.000 0.467 25 L N 3.475 124.826 121.223 0.214 0.000 2.333 25 L HA 0.517 4.857 4.340 0.001 0.000 0.263 25 L C -0.590 176.409 176.870 0.216 0.000 1.014 25 L CA -1.419 53.518 54.840 0.160 0.000 0.820 25 L CB 1.862 43.948 42.059 0.046 0.000 1.352 25 L HN 0.597 nan 8.230 nan 0.000 0.421 26 M N 2.450 122.145 119.600 0.158 0.000 2.084 26 M HA 0.315 4.795 4.480 0.001 0.000 0.351 26 M C -1.505 174.932 176.300 0.229 0.000 1.240 26 M CA -0.055 55.344 55.300 0.166 0.000 1.083 26 M CB 0.253 32.910 32.600 0.094 0.000 1.593 26 M HN 0.360 nan 8.290 nan 0.000 0.463 27 Y N 5.622 126.008 120.300 0.144 0.000 2.329 27 Y HA 0.393 4.944 4.550 0.001 0.000 0.328 27 Y C -0.455 175.528 175.900 0.139 0.000 0.992 27 Y CA -0.865 57.333 58.100 0.163 0.000 1.151 27 Y CB 0.991 39.650 38.460 0.332 0.000 1.150 27 Y HN 0.728 nan 8.280 nan 0.000 0.450 28 K N 4.730 124.861 120.400 -0.449 0.000 3.156 28 K HA -0.223 4.098 4.320 0.001 0.000 0.266 28 K C 0.890 177.414 176.600 -0.126 0.000 0.966 28 K CA 1.144 57.217 56.287 -0.356 0.000 0.719 28 K CB -1.919 30.261 32.500 -0.534 0.000 1.333 28 K HN 1.556 nan 8.250 nan 0.000 0.468 29 G N -0.374 108.396 108.800 -0.049 0.000 2.184 29 G HA2 -0.374 3.587 3.960 0.001 0.000 0.264 29 G HA3 -0.374 3.587 3.960 0.001 0.000 0.264 29 G C -0.068 174.849 174.900 0.029 0.000 0.975 29 G CA 0.959 46.056 45.100 -0.005 0.000 0.642 29 G HN 0.614 nan 8.290 nan 0.000 0.536 30 Q N 0.783 120.621 119.800 0.064 0.000 2.340 30 Q HA 0.659 4.999 4.340 0.001 0.000 0.268 30 Q C -2.750 173.333 176.000 0.137 0.000 1.031 30 Q CA -2.529 53.329 55.803 0.092 0.000 0.804 30 Q CB 2.573 31.370 28.738 0.097 0.000 1.286 30 Q HN 0.161 nan 8.270 nan 0.000 0.448 31 P HA 0.094 nan 4.420 nan 0.000 0.267 31 P C -1.097 176.283 177.300 0.133 0.000 1.209 31 P CA 0.228 63.401 63.100 0.122 0.000 0.763 31 P CB 0.530 32.278 31.700 0.081 0.000 0.816 32 M N 1.999 121.708 119.600 0.182 0.000 2.433 32 M HA 0.271 4.751 4.480 0.001 0.000 0.290 32 M C -0.718 175.651 176.300 0.116 0.000 1.173 32 M CA -0.376 54.993 55.300 0.116 0.000 0.905 32 M CB 2.490 35.166 32.600 0.126 0.000 1.692 32 M HN 0.097 nan 8.290 nan 0.000 0.462 33 T N 3.560 118.115 114.554 0.002 0.000 2.817 33 T HA 0.484 4.835 4.350 0.001 0.000 0.293 33 T C -1.044 173.603 174.700 -0.089 0.000 0.964 33 T CA 0.157 62.273 62.100 0.027 0.000 1.085 33 T CB 0.056 68.928 68.868 0.007 0.000 0.921 33 T HN 0.294 nan 8.240 nan 0.000 0.502 34 F N 2.079 122.030 119.950 0.001 0.000 2.495 34 F HA 0.578 5.105 4.527 0.000 0.000 0.327 34 F C 0.428 176.215 175.800 -0.022 0.000 1.103 34 F CA -1.197 56.791 58.000 -0.020 0.000 0.949 34 F CB 1.664 40.627 39.000 -0.061 0.000 1.142 34 F HN 0.278 nan 8.300 nan 0.000 0.457 35 R N 3.755 124.325 120.500 0.118 0.000 2.294 35 R HA 0.430 4.770 4.340 0.001 0.000 0.319 35 R C -1.342 174.997 176.300 0.065 0.000 0.984 35 R CA -0.453 55.687 56.100 0.068 0.000 0.861 35 R CB 0.407 30.728 30.300 0.034 0.000 1.104 35 R HN 0.590 nan 8.270 nan 0.000 0.451 36 L N 6.376 127.624 121.223 0.043 0.000 2.477 36 L HA 0.108 4.449 4.340 0.001 0.000 0.272 36 L C 0.373 177.237 176.870 -0.010 0.000 1.157 36 L CA 0.187 55.034 54.840 0.012 0.000 0.889 36 L CB -0.078 41.992 42.059 0.018 0.000 1.158 36 L HN 0.671 nan 8.230 nan 0.000 0.473 37 L N 5.393 126.561 121.223 -0.091 0.000 2.514 37 L HA -0.045 4.295 4.340 0.001 0.000 0.280 37 L C 1.230 178.110 176.870 0.018 0.000 1.223 37 L CA 0.050 54.820 54.840 -0.117 0.000 0.864 37 L CB 0.310 42.087 42.059 -0.470 0.000 1.118 37 L HN 0.635 nan 8.230 nan 0.000 0.494 38 L N 1.559 122.816 121.223 0.056 0.000 4.884 38 L HA -0.201 4.139 4.340 0.001 0.000 0.430 38 L C -0.123 176.790 176.870 0.072 0.000 1.087 38 L CA 0.307 55.199 54.840 0.086 0.000 1.033 38 L CB -2.153 39.993 42.059 0.146 0.000 2.030 38 L HN 0.543 nan 8.230 nan 0.000 0.762 39 V N -3.931 116.018 119.914 0.059 0.000 2.769 39 V HA 0.826 4.947 4.120 0.001 0.000 0.312 39 V C -0.458 175.659 176.094 0.038 0.000 1.061 39 V CA -0.589 61.737 62.300 0.042 0.000 0.931 39 V CB 2.606 34.444 31.823 0.025 0.000 1.010 39 V HN 0.118 nan 8.190 nan 0.000 0.433 40 D N 2.224 122.642 120.400 0.028 0.000 2.471 40 D HA 0.608 5.249 4.640 0.001 0.000 0.245 40 D C 0.018 176.313 176.300 -0.008 0.000 1.116 40 D CA -0.028 53.985 54.000 0.023 0.000 0.853 40 D CB 1.827 42.648 40.800 0.035 0.000 1.123 40 D HN 1.081 nan 8.370 nan 0.000 0.540 41 T N 0.151 114.701 114.554 -0.007 0.000 2.934 41 T HA 0.641 4.991 4.350 0.001 0.000 0.283 41 T C -2.444 172.251 174.700 -0.009 0.000 1.005 41 T CA -2.111 59.974 62.100 -0.025 0.000 1.041 41 T CB 1.342 70.203 68.868 -0.012 0.000 1.042 41 T HN -0.041 nan 8.240 nan 0.000 0.505 42 P HA 0.275 nan 4.420 nan 0.000 0.266 42 P C -0.363 176.952 177.300 0.025 0.000 1.195 42 P CA -0.138 62.963 63.100 0.001 0.000 0.768 42 P CB 0.358 32.071 31.700 0.022 0.000 0.838 43 E N -0.065 120.161 120.200 0.043 0.000 2.242 43 E HA 0.246 4.597 4.350 0.001 0.000 0.275 43 E C 0.919 177.549 176.600 0.051 0.000 1.002 43 E CA -0.291 56.151 56.400 0.069 0.000 0.841 43 E CB 0.916 30.709 29.700 0.154 0.000 1.109 43 E HN 0.475 nan 8.360 nan 0.000 0.394 44 T N -0.268 114.311 114.554 0.041 0.000 3.034 44 T HA 0.149 4.499 4.350 0.001 0.000 0.248 44 T C 0.810 175.531 174.700 0.035 0.000 1.040 44 T CA 0.097 62.215 62.100 0.029 0.000 1.107 44 T CB 0.188 69.067 68.868 0.019 0.000 0.932 44 T HN 0.162 nan 8.240 nan 0.000 0.474 45 K N 2.054 122.473 120.400 0.033 0.000 3.129 45 K HA 0.221 4.542 4.320 0.001 0.000 0.224 45 K C -0.413 176.196 176.600 0.015 0.000 1.249 45 K CA -0.457 55.839 56.287 0.015 0.000 1.177 45 K CB 0.043 32.535 32.500 -0.012 0.000 1.393 45 K HN 0.436 nan 8.250 nan 0.000 0.459 46 H N 0.985 120.040 119.070 -0.025 0.000 2.690 46 H HA 0.098 4.655 4.556 0.001 0.000 0.314 46 H C -1.859 173.454 175.328 -0.026 0.000 1.069 46 H CA -1.871 54.160 56.048 -0.027 0.000 1.436 46 H CB 1.483 31.232 29.762 -0.021 0.000 1.462 46 H HN 0.113 nan 8.280 nan 0.000 0.511 47 P HA -0.137 nan 4.420 nan 0.000 0.215 47 P C 0.933 178.227 177.300 -0.008 0.000 1.157 47 P CA 1.636 64.607 63.100 -0.214 0.000 0.874 47 P CB 0.541 32.059 31.700 -0.303 0.000 0.790 48 K N -1.404 119.097 120.400 0.168 0.000 2.161 48 K HA 0.010 4.331 4.320 0.001 0.000 0.205 48 K C 2.018 178.765 176.600 0.244 0.000 1.035 48 K CA 0.662 57.101 56.287 0.253 0.000 0.970 48 K CB -0.231 32.439 32.500 0.283 0.000 0.866 48 K HN -0.186 nan 8.250 nan 0.000 0.461 49 K N -0.553 119.993 120.400 0.244 0.000 1.968 49 K HA 0.044 4.364 4.320 0.001 0.000 0.215 49 K C 1.056 177.677 176.600 0.036 0.000 1.040 49 K CA 2.204 58.474 56.287 -0.029 0.000 0.959 49 K CB -0.488 31.846 32.500 -0.276 0.000 0.740 49 K HN 0.258 nan 8.250 nan 0.000 0.443 50 G N -1.459 107.373 108.800 0.053 0.000 1.876 50 G HA2 -0.005 3.955 3.960 0.001 0.000 0.059 50 G HA3 -0.005 3.955 3.960 0.001 0.000 0.059 50 G C -1.385 173.533 174.900 0.031 0.000 0.755 50 G CA -0.212 44.916 45.100 0.048 0.000 1.092 50 G HN 0.220 nan 8.290 nan 0.000 0.322 51 V N 3.110 123.022 119.914 -0.002 0.000 2.333 51 V HA 0.510 4.630 4.120 0.001 0.000 0.274 51 V C -0.107 175.966 176.094 -0.035 0.000 1.028 51 V CA -0.446 61.847 62.300 -0.012 0.000 0.851 51 V CB 0.671 32.483 31.823 -0.017 0.000 1.000 51 V HN 0.582 nan 8.190 nan 0.000 0.456 52 E N 3.164 123.343 120.200 -0.035 0.000 2.250 52 E HA 0.448 4.799 4.350 0.001 0.000 0.265 52 E C -0.518 176.051 176.600 -0.052 0.000 1.033 52 E CA -1.147 55.220 56.400 -0.055 0.000 0.888 52 E CB 1.787 31.448 29.700 -0.065 0.000 1.151 52 E HN 0.503 nan 8.360 nan 0.000 0.412 53 K N 1.044 121.405 120.400 -0.065 0.000 2.416 53 K HA -0.056 4.264 4.320 0.001 0.000 0.283 53 K C -0.973 175.612 176.600 -0.025 0.000 1.037 53 K CA 0.347 56.553 56.287 -0.134 0.000 0.995 53 K CB -0.031 32.380 32.500 -0.149 0.000 0.938 53 K HN 0.637 nan 8.250 nan 0.000 0.475 54 Y N 0.651 120.911 120.300 -0.067 0.000 4.936 54 Y HA -0.275 4.275 4.550 0.000 0.000 0.266 54 Y C 1.399 177.264 175.900 -0.058 0.000 0.909 54 Y CA 0.983 59.041 58.100 -0.072 0.000 1.828 54 Y CB -1.966 36.427 38.460 -0.112 0.000 1.283 54 Y HN 0.873 nan 8.280 nan 0.000 0.511 55 G N 0.300 109.132 108.800 0.052 0.000 2.480 55 G HA2 -0.216 3.744 3.960 0.001 0.000 0.216 55 G HA3 -0.216 3.744 3.960 0.001 0.000 0.216 55 G C -0.532 174.387 174.900 0.032 0.000 1.200 55 G CA 1.740 46.860 45.100 0.032 0.000 0.782 55 G HN 0.397 nan 8.290 nan 0.000 0.554 56 P HA -0.007 nan 4.420 nan 0.000 0.217 56 P C 1.483 178.811 177.300 0.045 0.000 1.150 56 P CA 1.322 64.433 63.100 0.018 0.000 0.832 56 P CB 0.069 31.765 31.700 -0.006 0.000 0.787 57 E N -0.264 119.972 120.200 0.060 0.000 2.047 57 E HA -0.120 4.230 4.350 0.001 0.000 0.191 57 E C 2.181 178.856 176.600 0.124 0.000 0.987 57 E CA 1.547 58.009 56.400 0.104 0.000 0.799 57 E CB -1.207 28.583 29.700 0.150 0.000 0.752 57 E HN 0.099 nan 8.360 nan 0.000 0.449 58 A N 0.339 123.212 122.820 0.089 0.000 1.933 58 A HA -0.216 4.105 4.320 0.001 0.000 0.218 58 A C 2.300 179.953 177.584 0.115 0.000 1.175 58 A CA 1.979 54.053 52.037 0.061 0.000 0.628 58 A CB -0.807 18.199 19.000 0.010 0.000 0.814 58 A HN 0.269 nan 8.150 nan 0.000 0.444 59 S N -0.351 115.401 115.700 0.086 0.000 2.371 59 S HA 0.043 4.513 4.470 0.001 0.000 0.224 59 S C 2.140 176.794 174.600 0.089 0.000 1.029 59 S CA 1.402 59.648 58.200 0.077 0.000 0.978 59 S CB -0.453 62.776 63.200 0.049 0.000 0.833 59 S HN 0.818 nan 8.310 nan 0.000 0.466 60 A N 0.310 123.187 122.820 0.094 0.000 1.969 60 A HA 0.076 4.397 4.320 0.001 0.000 0.218 60 A C 1.920 179.567 177.584 0.106 0.000 1.169 60 A CA 1.249 53.335 52.037 0.080 0.000 0.635 60 A CB -0.956 18.086 19.000 0.069 0.000 0.810 60 A HN 0.671 nan 8.150 nan 0.000 0.445 61 F N 1.148 121.103 119.950 0.008 0.000 2.084 61 F HA -0.139 4.389 4.527 0.001 0.000 0.296 61 F C 2.535 178.334 175.800 -0.002 0.000 1.111 61 F CA 2.315 60.318 58.000 0.004 0.000 1.224 61 F CB -0.629 38.374 39.000 0.005 0.000 0.991 61 F HN 0.196 nan 8.300 nan 0.000 0.471 62 T N 0.709 115.421 114.554 0.263 0.000 2.684 62 T HA -0.268 4.082 4.350 0.001 0.000 0.267 62 T C 1.999 176.712 174.700 0.020 0.000 1.036 62 T CA 1.832 64.014 62.100 0.136 0.000 1.148 62 T CB -0.372 68.569 68.868 0.122 0.000 0.863 62 T HN 0.246 nan 8.240 nan 0.000 0.436 63 K N 1.031 121.443 120.400 0.020 0.000 1.991 63 K HA -0.187 4.134 4.320 0.001 0.000 0.212 63 K C 2.265 178.838 176.600 -0.045 0.000 1.049 63 K CA 1.627 57.910 56.287 -0.006 0.000 0.932 63 K CB -0.099 32.405 32.500 0.007 0.000 0.717 63 K HN 0.190 nan 8.250 nan 0.000 0.441 64 K N 0.363 120.718 120.400 -0.075 0.000 2.063 64 K HA -0.164 4.157 4.320 0.001 0.000 0.208 64 K C 2.207 178.717 176.600 -0.151 0.000 1.048 64 K CA 1.972 58.193 56.287 -0.111 0.000 0.928 64 K CB -0.171 32.247 32.500 -0.137 0.000 0.713 64 K HN 0.261 nan 8.250 nan 0.000 0.442 65 M N 0.695 120.158 119.600 -0.228 0.000 2.117 65 M HA -0.166 4.314 4.480 0.001 0.000 0.262 65 M C 1.785 178.017 176.300 -0.114 0.000 1.065 65 M CA 1.712 56.875 55.300 -0.228 0.000 1.114 65 M CB 0.040 32.462 32.600 -0.297 0.000 1.361 65 M HN 0.096 nan 8.290 nan 0.000 0.408 66 I N -0.460 120.063 120.570 -0.077 0.000 2.406 66 I HA -0.183 3.987 4.170 0.001 0.000 0.249 66 I C 2.012 178.105 176.117 -0.040 0.000 1.122 66 I CA 1.022 62.293 61.300 -0.047 0.000 1.431 66 I CB -0.690 37.290 38.000 -0.033 0.000 1.087 66 I HN 0.352 nan 8.210 nan 0.000 0.424 67 E N 1.181 121.356 120.200 -0.041 0.000 2.153 67 E HA -0.168 4.182 4.350 0.001 0.000 0.194 67 E C 1.156 177.736 176.600 -0.033 0.000 0.988 67 E CA 0.887 57.269 56.400 -0.031 0.000 0.811 67 E CB -0.148 29.535 29.700 -0.028 0.000 0.746 67 E HN 0.496 nan 8.360 nan 0.000 0.466 68 N N 0.388 119.060 118.700 -0.047 0.000 2.322 68 N HA 0.085 4.825 4.740 0.001 0.000 0.194 68 N C -0.152 175.336 175.510 -0.037 0.000 1.126 68 N CA 0.080 53.104 53.050 -0.043 0.000 0.845 68 N CB 0.559 39.012 38.487 -0.057 0.000 0.976 68 N HN 0.009 nan 8.380 nan 0.000 0.475 69 A N 0.725 123.526 122.820 -0.033 0.000 2.302 69 A HA 0.271 4.591 4.320 0.001 0.000 0.285 69 A C 1.186 178.761 177.584 -0.015 0.000 1.105 69 A CA -0.402 51.621 52.037 -0.023 0.000 0.816 69 A CB 1.112 20.101 19.000 -0.018 0.000 1.067 69 A HN 0.028 nan 8.150 nan 0.000 0.489 70 K N 0.336 120.730 120.400 -0.010 0.000 2.116 70 K HA 0.006 4.326 4.320 0.001 0.000 0.203 70 K C -0.134 176.463 176.600 -0.004 0.000 1.052 70 K CA 1.100 57.383 56.287 -0.007 0.000 0.952 70 K CB -0.014 32.483 32.500 -0.005 0.000 0.729 70 K HN 0.578 nan 8.250 nan 0.000 0.446 71 K N 1.147 121.546 120.400 -0.001 0.000 2.507 71 K HA 0.334 4.654 4.320 0.001 0.000 0.251 71 K C -1.412 175.193 176.600 0.008 0.000 0.943 71 K CA -0.436 55.851 56.287 0.001 0.000 0.794 71 K CB 2.984 35.484 32.500 0.001 0.000 1.188 71 K HN -0.235 nan 8.250 nan 0.000 0.428 72 V N 2.771 122.687 119.914 0.002 0.000 2.459 72 V HA 0.384 4.505 4.120 0.001 0.000 0.295 72 V C -0.480 175.613 176.094 -0.001 0.000 1.029 72 V CA -0.700 61.600 62.300 -0.000 0.000 0.874 72 V CB 1.610 33.418 31.823 -0.025 0.000 0.985 72 V HN 0.752 nan 8.190 nan 0.000 0.438 73 E N 2.351 122.566 120.200 0.025 0.000 2.317 73 E HA 0.691 5.041 4.350 0.001 0.000 0.270 73 E C -1.264 175.337 176.600 0.002 0.000 0.885 73 E CA -0.850 55.558 56.400 0.013 0.000 0.760 73 E CB 2.880 32.587 29.700 0.010 0.000 1.227 73 E HN 0.583 nan 8.360 nan 0.000 0.434 74 V N -1.095 118.752 119.914 -0.112 0.000 2.581 74 V HA 0.590 4.711 4.120 0.001 0.000 0.303 74 V C -0.425 175.572 176.094 -0.162 0.000 1.041 74 V CA -0.680 61.453 62.300 -0.279 0.000 0.907 74 V CB 1.706 33.090 31.823 -0.732 0.000 0.994 74 V HN 0.798 nan 8.190 nan 0.000 0.442 75 E N 2.960 123.125 120.200 -0.059 0.000 2.235 75 E HA 0.480 4.831 4.350 0.001 0.000 0.252 75 E C -1.459 175.195 176.600 0.089 0.000 0.886 75 E CA -0.656 55.840 56.400 0.160 0.000 0.767 75 E CB 1.082 31.091 29.700 0.515 0.000 1.205 75 E HN 0.673 nan 8.360 nan 0.000 0.421 76 F N 2.058 122.165 119.950 0.263 0.000 2.450 76 F HA 0.134 4.661 4.527 0.000 0.000 0.339 76 F C 1.375 177.296 175.800 0.202 0.000 1.146 76 F CA 0.015 58.128 58.000 0.187 0.000 1.267 76 F CB 0.443 39.553 39.000 0.184 0.000 1.178 76 F HN 0.460 nan 8.300 nan 0.000 0.585 77 D N 0.591 121.174 120.400 0.306 0.000 2.453 77 D HA 0.179 4.819 4.640 0.001 0.000 0.282 77 D C 0.632 177.032 176.300 0.167 0.000 1.222 77 D CA -0.157 53.982 54.000 0.232 0.000 1.079 77 D CB 0.795 41.685 40.800 0.150 0.000 1.128 77 D HN 0.462 nan 8.370 nan 0.000 0.568 78 K N -0.573 119.889 120.400 0.103 0.000 2.367 78 K HA 0.247 4.568 4.320 0.001 0.000 0.194 78 K C 1.008 177.634 176.600 0.043 0.000 1.027 78 K CA -0.263 56.061 56.287 0.060 0.000 1.075 78 K CB 0.902 33.424 32.500 0.038 0.000 0.845 78 K HN 0.252 nan 8.250 nan 0.000 0.529 79 G N 1.137 109.967 108.800 0.050 0.000 2.882 79 G HA2 0.065 4.025 3.960 0.001 0.000 0.164 79 G HA3 0.065 4.025 3.960 0.001 0.000 0.164 79 G C -0.632 174.277 174.900 0.015 0.000 1.429 79 G CA -0.573 44.545 45.100 0.030 0.000 1.059 79 G HN 0.076 nan 8.290 nan 0.000 0.581 80 Q N -0.053 119.750 119.800 0.005 0.000 2.349 80 Q HA 0.158 4.499 4.340 0.001 0.000 0.287 80 Q C 0.595 176.593 176.000 -0.003 0.000 1.044 80 Q CA 0.297 56.090 55.803 -0.016 0.000 0.918 80 Q CB 1.032 29.755 28.738 -0.026 0.000 1.242 80 Q HN 0.414 nan 8.270 nan 0.000 0.405 81 R N 0.575 121.045 120.500 -0.050 0.000 2.365 81 R HA 0.081 4.421 4.340 0.001 0.000 0.223 81 R C 0.406 176.702 176.300 -0.007 0.000 0.899 81 R CA 0.405 56.481 56.100 -0.039 0.000 1.059 81 R CB 0.606 30.678 30.300 -0.381 0.000 1.086 81 R HN 0.756 nan 8.270 nan 0.000 0.522 82 T N -0.865 113.664 114.554 -0.042 0.000 2.906 82 T HA 0.335 4.686 4.350 0.001 0.000 0.295 82 T C -0.594 174.085 174.700 -0.035 0.000 1.061 82 T CA -1.061 61.011 62.100 -0.048 0.000 1.000 82 T CB 2.577 71.400 68.868 -0.074 0.000 1.103 82 T HN 0.003 nan 8.240 nan 0.000 0.486 83 D N 0.462 120.851 120.400 -0.018 0.000 2.539 83 D HA 0.237 4.877 4.640 0.001 0.000 0.276 83 D C 1.326 177.599 176.300 -0.045 0.000 1.206 83 D CA -0.968 53.026 54.000 -0.009 0.000 1.081 83 D CB 0.673 41.509 40.800 0.059 0.000 1.142 83 D HN 0.757 nan 8.370 nan 0.000 0.595 84 K N -1.017 119.320 120.400 -0.104 0.000 2.362 84 K HA -0.138 4.182 4.320 0.001 0.000 0.200 84 K C 0.668 177.047 176.600 -0.369 0.000 1.046 84 K CA 0.888 57.017 56.287 -0.263 0.000 0.952 84 K CB -0.458 31.815 32.500 -0.377 0.000 0.753 84 K HN 0.413 nan 8.250 nan 0.000 0.466 85 Y N 0.593 120.865 120.300 -0.047 0.000 2.461 85 Y HA 0.240 4.791 4.550 0.000 0.000 0.277 85 Y C 1.430 177.300 175.900 -0.050 0.000 1.182 85 Y CA 0.294 58.367 58.100 -0.043 0.000 1.276 85 Y CB 0.779 39.216 38.460 -0.039 0.000 1.087 85 Y HN 0.376 nan 8.280 nan 0.000 0.519 86 G N 0.668 109.484 108.800 0.028 0.000 2.179 86 G HA2 -0.292 3.669 3.960 0.001 0.000 0.260 86 G HA3 -0.292 3.669 3.960 0.001 0.000 0.260 86 G C 0.289 175.166 174.900 -0.038 0.000 0.977 86 G CA -0.398 44.696 45.100 -0.011 0.000 0.641 86 G HN 0.334 nan 8.290 nan 0.000 0.533 87 R N 0.635 121.127 120.500 -0.014 0.000 2.390 87 R HA 0.496 4.837 4.340 0.001 0.000 0.291 87 R C 1.088 177.286 176.300 -0.171 0.000 1.070 87 R CA 0.051 56.094 56.100 -0.096 0.000 1.014 87 R CB 0.878 31.160 30.300 -0.030 0.000 1.007 87 R HN 0.284 nan 8.270 nan 0.000 0.466 88 G N 2.797 111.338 108.800 -0.432 0.000 2.441 88 G HA2 0.211 4.172 3.960 0.001 0.000 0.243 88 G HA3 0.211 4.172 3.960 0.001 0.000 0.243 88 G C -0.274 174.562 174.900 -0.107 0.000 1.281 88 G CA -0.527 44.297 45.100 -0.461 0.000 0.854 88 G HN 0.388 nan 8.290 nan 0.000 0.560 89 L N 1.966 123.256 121.223 0.112 0.000 2.295 89 L HA 0.656 4.997 4.340 0.001 0.000 0.281 89 L C 0.384 177.309 176.870 0.091 0.000 1.018 89 L CA -0.380 54.517 54.840 0.096 0.000 0.841 89 L CB 1.142 43.238 42.059 0.062 0.000 1.218 89 L HN 0.722 nan 8.230 nan 0.000 0.424 90 A N 2.530 125.333 122.820 -0.028 0.000 2.602 90 A HA 0.746 5.067 4.320 0.001 0.000 0.290 90 A C -1.902 175.500 177.584 -0.303 0.000 1.114 90 A CA -0.530 51.375 52.037 -0.219 0.000 0.683 90 A CB 1.052 19.864 19.000 -0.314 0.000 1.281 90 A HN 0.404 nan 8.150 nan 0.000 0.416 91 Y N 0.634 120.929 120.300 -0.008 0.000 2.313 91 Y HA 0.554 5.104 4.550 0.000 0.000 0.332 91 Y C 0.294 176.096 175.900 -0.164 0.000 1.071 91 Y CA -0.651 57.416 58.100 -0.055 0.000 1.169 91 Y CB 0.858 39.367 38.460 0.081 0.000 1.192 91 Y HN 0.313 nan 8.280 nan 0.000 0.487 92 I N 4.205 124.691 120.570 -0.140 0.000 2.404 92 I HA 0.255 4.425 4.170 0.001 0.000 0.293 92 I C -0.890 175.069 176.117 -0.264 0.000 0.992 92 I CA -1.677 59.528 61.300 -0.157 0.000 1.149 92 I CB 0.910 38.824 38.000 -0.144 0.000 1.315 92 I HN 0.525 nan 8.210 nan 0.000 0.446 93 Y N 3.626 123.903 120.300 -0.037 0.000 2.352 93 Y HA 0.650 5.200 4.550 0.001 0.000 0.339 93 Y C 0.393 176.273 175.900 -0.033 0.000 0.992 93 Y CA -0.894 57.193 58.100 -0.022 0.000 1.100 93 Y CB 2.028 40.477 38.460 -0.018 0.000 1.192 93 Y HN 0.626 nan 8.280 nan 0.000 0.458 94 A N 2.624 125.501 122.820 0.095 0.000 2.267 94 A HA 0.496 4.816 4.320 0.001 0.000 0.315 94 A C -0.410 177.206 177.584 0.053 0.000 1.297 94 A CA -0.704 51.358 52.037 0.042 0.000 0.865 94 A CB -0.008 18.989 19.000 -0.006 0.000 1.165 94 A HN 0.899 nan 8.150 nan 0.000 0.513 95 D N 2.045 122.471 120.400 0.044 0.000 2.686 95 D HA -0.218 4.422 4.640 0.001 0.000 0.235 95 D C 1.215 177.545 176.300 0.051 0.000 1.160 95 D CA 2.586 56.605 54.000 0.033 0.000 0.645 95 D CB -1.184 39.624 40.800 0.014 0.000 1.039 95 D HN 1.846 nan 8.370 nan 0.000 0.423 96 G N -0.885 107.968 108.800 0.089 0.000 2.195 96 G HA2 -0.348 3.612 3.960 0.001 0.000 0.246 96 G HA3 -0.348 3.612 3.960 0.001 0.000 0.246 96 G C 0.235 175.264 174.900 0.214 0.000 0.984 96 G CA 0.570 45.727 45.100 0.096 0.000 0.633 96 G HN 0.491 nan 8.290 nan 0.000 0.525 97 K N 0.319 120.834 120.400 0.192 0.000 2.182 97 K HA 0.651 4.971 4.320 0.001 0.000 0.262 97 K C 0.197 176.838 176.600 0.067 0.000 0.957 97 K CA -0.770 55.605 56.287 0.146 0.000 0.842 97 K CB 1.877 34.419 32.500 0.070 0.000 1.099 97 K HN 0.165 nan 8.250 nan 0.000 0.438 98 M N 4.393 123.946 119.600 -0.078 0.000 2.194 98 M HA -0.001 4.479 4.480 0.001 0.000 0.347 98 M C 0.631 176.814 176.300 -0.195 0.000 1.439 98 M CA -0.080 54.955 55.300 -0.442 0.000 1.131 98 M CB 0.806 33.078 32.600 -0.546 0.000 1.733 98 M HN 0.557 nan 8.290 nan 0.000 0.467 99 V N 4.792 124.607 119.914 -0.164 0.000 2.392 99 V HA -0.320 3.800 4.120 0.001 0.000 0.249 99 V C 1.621 177.709 176.094 -0.009 0.000 1.059 99 V CA 2.222 64.508 62.300 -0.023 0.000 1.051 99 V CB -1.099 30.715 31.823 -0.015 0.000 0.658 99 V HN 0.827 nan 8.190 nan 0.000 0.455 100 N N 0.216 118.879 118.700 -0.061 0.000 2.166 100 N HA -0.175 4.565 4.740 0.001 0.000 0.186 100 N C 1.883 177.363 175.510 -0.050 0.000 1.019 100 N CA 1.341 54.379 53.050 -0.019 0.000 0.856 100 N CB -0.379 38.138 38.487 0.051 0.000 0.993 100 N HN 0.518 nan 8.380 nan 0.000 0.426 101 E N 0.904 121.042 120.200 -0.104 0.000 2.072 101 E HA -0.028 4.322 4.350 0.001 0.000 0.190 101 E C 1.766 178.312 176.600 -0.090 0.000 0.982 101 E CA 0.822 57.130 56.400 -0.153 0.000 0.803 101 E CB -0.096 29.458 29.700 -0.243 0.000 0.755 101 E HN 0.299 nan 8.360 nan 0.000 0.453 102 A N 1.754 124.564 122.820 -0.018 0.000 1.892 102 A HA -0.182 4.139 4.320 0.001 0.000 0.218 102 A C 2.251 179.787 177.584 -0.080 0.000 1.188 102 A CA 1.208 53.285 52.037 0.067 0.000 0.631 102 A CB -0.603 18.563 19.000 0.276 0.000 0.822 102 A HN 0.293 nan 8.150 nan 0.000 0.447 103 L N -0.399 120.754 121.223 -0.115 0.000 2.046 103 L HA -0.119 4.222 4.340 0.001 0.000 0.208 103 L C 2.665 179.395 176.870 -0.232 0.000 1.077 103 L CA 1.493 56.148 54.840 -0.308 0.000 0.747 103 L CB -1.254 40.709 42.059 -0.160 0.000 0.896 103 L HN 0.266 nan 8.230 nan 0.000 0.432 104 V N -0.346 119.496 119.914 -0.121 0.000 2.358 104 V HA -0.235 3.885 4.120 0.001 0.000 0.246 104 V C 2.714 178.781 176.094 -0.044 0.000 1.047 104 V CA 1.426 63.691 62.300 -0.058 0.000 1.035 104 V CB -0.527 31.272 31.823 -0.039 0.000 0.658 104 V HN 0.370 nan 8.190 nan 0.000 0.452 105 R N 0.601 121.056 120.500 -0.075 0.000 2.120 105 R HA -0.125 4.215 4.340 0.001 0.000 0.234 105 R C 2.012 178.283 176.300 -0.048 0.000 1.123 105 R CA 1.491 57.563 56.100 -0.047 0.000 0.975 105 R CB -0.435 29.844 30.300 -0.035 0.000 0.866 105 R HN 0.466 nan 8.270 nan 0.000 0.446 106 Q N -0.588 119.134 119.800 -0.130 0.000 2.403 106 Q HA 0.179 4.519 4.340 0.001 0.000 0.203 106 Q C 0.501 176.411 176.000 -0.150 0.000 0.932 106 Q CA 0.755 56.462 55.803 -0.160 0.000 0.945 106 Q CB 0.563 29.090 28.738 -0.352 0.000 1.045 106 Q HN 0.594 nan 8.270 nan 0.000 0.511 107 G N 1.382 110.133 108.800 -0.082 0.000 2.198 107 G HA2 -0.255 3.705 3.960 0.001 0.000 0.260 107 G HA3 -0.255 3.705 3.960 0.001 0.000 0.260 107 G C 0.465 175.150 174.900 -0.357 0.000 1.025 107 G CA 0.310 45.343 45.100 -0.112 0.000 0.769 107 G HN 0.416 nan 8.290 nan 0.000 0.507 108 L N -0.708 120.322 121.223 -0.321 0.000 2.808 108 L HA 0.642 4.982 4.340 0.001 0.000 0.246 108 L C 1.058 177.786 176.870 -0.236 0.000 1.153 108 L CA 0.589 55.237 54.840 -0.319 0.000 0.956 108 L CB 0.297 42.146 42.059 -0.349 0.000 1.270 108 L HN 0.614 nan 8.230 nan 0.000 0.528 109 A N -0.098 122.597 122.820 -0.209 0.000 2.589 109 A HA 0.619 4.940 4.320 0.001 0.000 0.296 109 A C -1.140 176.401 177.584 -0.072 0.000 1.062 109 A CA -0.638 51.323 52.037 -0.127 0.000 0.686 109 A CB 1.543 20.495 19.000 -0.080 0.000 1.282 109 A HN 0.002 nan 8.150 nan 0.000 0.404 110 K N 0.479 120.856 120.400 -0.039 0.000 2.118 110 K HA 0.611 4.932 4.320 0.001 0.000 0.254 110 K C -0.585 176.061 176.600 0.076 0.000 0.961 110 K CA -0.683 55.649 56.287 0.074 0.000 0.876 110 K CB 1.874 34.407 32.500 0.056 0.000 1.077 110 K HN 0.457 nan 8.250 nan 0.000 0.440 111 V N 3.021 122.998 119.914 0.104 0.000 2.479 111 V HA 0.093 4.213 4.120 0.001 0.000 0.281 111 V C 0.629 176.765 176.094 0.071 0.000 1.031 111 V CA -0.322 62.019 62.300 0.069 0.000 1.038 111 V CB 0.557 32.412 31.823 0.053 0.000 0.981 111 V HN 0.911 nan 8.190 nan 0.000 0.478 112 A N 4.702 127.559 122.820 0.063 0.000 2.325 112 A HA 0.312 4.632 4.320 0.001 0.000 0.260 112 A C -0.263 177.362 177.584 0.068 0.000 1.133 112 A CA -0.186 51.898 52.037 0.080 0.000 0.801 112 A CB 0.014 19.063 19.000 0.083 0.000 1.092 112 A HN 0.787 nan 8.150 nan 0.000 0.504 113 Y N -0.031 120.230 120.300 -0.064 0.000 2.402 113 Y HA 0.380 4.931 4.550 0.001 0.000 0.333 113 Y C -0.051 175.650 175.900 -0.330 0.000 1.076 113 Y CA 0.115 58.103 58.100 -0.186 0.000 1.299 113 Y CB 0.634 38.956 38.460 -0.229 0.000 1.197 113 Y HN 0.382 nan 8.280 nan 0.000 0.517 114 V N 6.973 126.435 119.914 -0.753 0.000 2.407 114 V HA 0.136 4.256 4.120 0.001 0.000 0.278 114 V C -1.041 174.725 176.094 -0.547 0.000 1.037 114 V CA -0.907 61.113 62.300 -0.466 0.000 0.900 114 V CB 0.546 32.200 31.823 -0.282 0.000 0.983 114 V HN 0.543 nan 8.190 nan 0.000 0.459 115 Y N 3.078 123.348 120.300 -0.050 0.000 2.417 115 Y HA 0.485 5.035 4.550 0.001 0.000 0.336 115 Y C 0.590 176.485 175.900 -0.008 0.000 0.961 115 Y CA -0.931 57.164 58.100 -0.009 0.000 1.215 115 Y CB 0.942 39.424 38.460 0.036 0.000 1.120 115 Y HN 0.538 nan 8.280 nan 0.000 0.499 116 K N 4.781 125.241 120.400 0.100 0.000 2.380 116 K HA 0.064 4.385 4.320 0.001 0.000 0.267 116 K C -1.600 175.056 176.600 0.094 0.000 0.990 116 K CA -0.955 55.376 56.287 0.073 0.000 0.946 116 K CB 0.355 32.879 32.500 0.039 0.000 0.937 116 K HN 0.350 nan 8.250 nan 0.000 0.491 117 P HA 0.081 nan 4.420 nan 0.000 0.261 117 P C -0.855 176.482 177.300 0.062 0.000 1.352 117 P CA 0.109 63.241 63.100 0.053 0.000 0.891 117 P CB 0.369 32.092 31.700 0.039 0.000 1.383 118 N N 2.670 121.419 118.700 0.081 0.000 3.124 118 N HA 0.040 4.780 4.740 0.001 0.000 0.284 118 N C 0.409 175.978 175.510 0.098 0.000 1.209 118 N CA 0.136 53.237 53.050 0.085 0.000 1.149 118 N CB -0.481 38.052 38.487 0.075 0.000 1.434 118 N HN 0.292 nan 8.380 nan 0.000 0.529 119 N N -1.544 117.210 118.700 0.091 0.000 2.301 119 N HA 0.027 4.768 4.740 0.001 0.000 0.247 119 N C 0.445 175.997 175.510 0.070 0.000 1.347 119 N CA -0.248 52.853 53.050 0.084 0.000 0.844 119 N CB -0.235 38.269 38.487 0.028 0.000 1.332 119 N HN -0.166 nan 8.380 nan 0.000 0.494 120 T N -0.029 114.553 114.554 0.046 0.000 2.759 120 T HA -0.109 4.242 4.350 0.001 0.000 0.269 120 T C 0.591 175.208 174.700 -0.137 0.000 1.042 120 T CA 1.357 63.401 62.100 -0.094 0.000 1.140 120 T CB -0.261 68.472 68.868 -0.224 0.000 0.864 120 T HN 0.410 nan 8.240 nan 0.000 0.455 121 H N 0.438 119.518 119.070 0.018 0.000 2.519 121 H HA 0.301 4.857 4.556 0.000 0.000 0.289 121 H C 1.851 177.201 175.328 0.036 0.000 1.040 121 H CA -0.162 55.852 56.048 -0.056 0.000 1.165 121 H CB -0.071 29.502 29.762 -0.315 0.000 1.462 121 H HN 0.550 nan 8.280 nan 0.000 0.555 122 E N 0.817 121.098 120.200 0.136 0.000 2.077 122 E HA -0.180 4.170 4.350 0.001 0.000 0.193 122 E C 1.669 178.314 176.600 0.075 0.000 0.989 122 E CA 0.792 57.247 56.400 0.093 0.000 0.800 122 E CB 0.413 30.137 29.700 0.041 0.000 0.746 122 E HN 0.254 nan 8.360 nan 0.000 0.452 123 Q N -0.186 119.663 119.800 0.083 0.000 2.079 123 Q HA -0.183 4.158 4.340 0.001 0.000 0.200 123 Q C 2.124 178.196 176.000 0.120 0.000 0.974 123 Q CA 1.487 57.334 55.803 0.073 0.000 0.840 123 Q CB -0.429 28.343 28.738 0.057 0.000 0.898 123 Q HN 0.446 nan 8.270 nan 0.000 0.430 124 H N 0.822 119.905 119.070 0.021 0.000 2.319 124 H HA -0.061 4.496 4.556 0.001 0.000 0.299 124 H C 1.996 177.322 175.328 -0.004 0.000 1.092 124 H CA 1.532 57.580 56.048 -0.001 0.000 1.302 124 H CB -0.348 29.400 29.762 -0.023 0.000 1.373 124 H HN 0.132 nan 8.280 nan 0.000 0.497 125 L N -0.292 120.895 121.223 -0.060 0.000 2.093 125 L HA -0.107 4.233 4.340 0.001 0.000 0.208 125 L C 2.766 179.602 176.870 -0.056 0.000 1.085 125 L CA 1.150 55.907 54.840 -0.137 0.000 0.755 125 L CB -0.317 41.717 42.059 -0.042 0.000 0.904 125 L HN 0.244 nan 8.230 nan 0.000 0.435 126 R N 0.100 120.597 120.500 -0.004 0.000 2.148 126 R HA -0.140 4.201 4.340 0.001 0.000 0.227 126 R C 2.217 178.506 176.300 -0.018 0.000 1.103 126 R CA 1.041 57.136 56.100 -0.007 0.000 0.983 126 R CB -0.022 30.277 30.300 -0.001 0.000 0.874 126 R HN 0.328 nan 8.270 nan 0.000 0.451 127 K N -0.384 120.022 120.400 0.010 0.000 2.116 127 K HA 0.026 4.346 4.320 0.001 0.000 0.203 127 K C 2.079 178.673 176.600 -0.009 0.000 1.052 127 K CA 1.069 57.365 56.287 0.016 0.000 0.952 127 K CB 0.142 32.686 32.500 0.074 0.000 0.729 127 K HN -0.027 nan 8.250 nan 0.000 0.446 128 S N 1.069 116.746 115.700 -0.038 0.000 2.402 128 S HA -0.159 4.311 4.470 0.001 0.000 0.229 128 S C 1.843 176.412 174.600 -0.052 0.000 1.021 128 S CA 1.076 59.239 58.200 -0.063 0.000 0.974 128 S CB -0.053 63.054 63.200 -0.154 0.000 0.800 128 S HN 0.346 nan 8.310 nan 0.000 0.484 129 E N 1.145 121.318 120.200 -0.046 0.000 2.106 129 E HA -0.089 4.262 4.350 0.001 0.000 0.192 129 E C 2.132 178.627 176.600 -0.175 0.000 0.984 129 E CA 0.855 57.236 56.400 -0.033 0.000 0.806 129 E CB -0.194 29.516 29.700 0.018 0.000 0.750 129 E HN 0.470 nan 8.360 nan 0.000 0.458 130 A N 0.829 123.552 122.820 -0.162 0.000 1.902 130 A HA -0.253 4.068 4.320 0.001 0.000 0.217 130 A C 2.112 179.581 177.584 -0.193 0.000 1.181 130 A CA 1.760 53.672 52.037 -0.209 0.000 0.623 130 A CB -0.587 18.332 19.000 -0.134 0.000 0.818 130 A HN 0.273 nan 8.150 nan 0.000 0.443 131 Q N -0.134 119.594 119.800 -0.119 0.000 2.020 131 Q HA -0.053 4.287 4.340 0.001 0.000 0.202 131 Q C 2.120 178.062 176.000 -0.096 0.000 0.982 131 Q CA 2.301 58.051 55.803 -0.088 0.000 0.838 131 Q CB -0.673 28.040 28.738 -0.043 0.000 0.899 131 Q HN 0.555 nan 8.270 nan 0.000 0.423 132 A N 0.504 123.277 122.820 -0.079 0.000 1.940 132 A HA -0.255 4.066 4.320 0.001 0.000 0.219 132 A C 1.934 179.448 177.584 -0.117 0.000 1.176 132 A CA 1.870 53.900 52.037 -0.012 0.000 0.631 132 A CB -0.489 18.591 19.000 0.133 0.000 0.814 132 A HN 0.419 nan 8.150 nan 0.000 0.446 133 K N -0.388 119.719 120.400 -0.488 0.000 2.001 133 K HA -0.140 4.180 4.320 0.001 0.000 0.208 133 K C 2.214 178.642 176.600 -0.288 0.000 1.048 133 K CA 1.397 57.245 56.287 -0.731 0.000 0.932 133 K CB -0.246 31.645 32.500 -1.015 0.000 0.715 133 K HN 0.428 nan 8.250 nan 0.000 0.437 134 K N 1.633 121.897 120.400 -0.227 0.000 2.089 134 K HA -0.224 4.096 4.320 0.001 0.000 0.210 134 K C 1.572 178.129 176.600 -0.070 0.000 1.048 134 K CA 1.787 57.999 56.287 -0.125 0.000 0.926 134 K CB 0.025 32.464 32.500 -0.102 0.000 0.714 134 K HN 0.230 nan 8.250 nan 0.000 0.448 135 E N 0.148 120.316 120.200 -0.054 0.000 2.481 135 E HA -0.032 4.318 4.350 0.001 0.000 0.195 135 E C -0.359 176.252 176.600 0.018 0.000 1.047 135 E CA 0.091 56.485 56.400 -0.011 0.000 0.867 135 E CB 0.202 29.901 29.700 -0.001 0.000 0.858 135 E HN 0.207 nan 8.360 nan 0.000 0.513 136 K N 0.700 121.117 120.400 0.029 0.000 3.096 136 K HA -0.189 4.132 4.320 0.001 0.000 0.266 136 K C -0.592 176.080 176.600 0.121 0.000 1.043 136 K CA 0.193 56.539 56.287 0.098 0.000 0.758 136 K CB -1.814 30.724 32.500 0.063 0.000 1.260 136 K HN 0.215 nan 8.250 nan 0.000 0.481 137 L N 0.973 122.281 121.223 0.141 0.000 2.349 137 L HA 0.130 4.470 4.340 0.001 0.000 0.275 137 L C 1.541 178.385 176.870 -0.045 0.000 1.115 137 L CA -0.386 54.492 54.840 0.063 0.000 0.820 137 L CB 0.504 42.590 42.059 0.046 0.000 1.135 137 L HN 0.302 nan 8.230 nan 0.000 0.445 138 N N 1.335 119.938 118.700 -0.162 0.000 1.866 138 N HA -0.337 4.403 4.740 0.001 0.000 0.151 138 N C 1.180 176.165 175.510 -0.875 0.000 0.464 138 N CA 2.095 54.826 53.050 -0.532 0.000 1.302 138 N CB -0.683 37.440 38.487 -0.607 0.000 1.343 138 N HN 0.536 nan 8.380 nan 0.000 0.418 139 I N 0.262 120.144 120.570 -1.147 0.000 2.300 139 I HA -0.214 3.957 4.170 0.001 0.000 0.252 139 I C 2.024 177.736 176.117 -0.675 0.000 1.119 139 I CA 1.379 62.083 61.300 -0.994 0.000 1.384 139 I CB -0.993 36.327 38.000 -1.134 0.000 1.062 139 I HN 0.448 nan 8.210 nan 0.000 0.426 140 W N 0.710 121.889 121.300 -0.202 0.000 3.290 140 W HA 0.080 4.740 4.660 -0.000 0.000 0.287 140 W C 1.603 178.081 176.519 -0.068 0.000 1.288 140 W CA -0.181 57.099 57.345 -0.108 0.000 1.725 140 W CB -0.100 29.300 29.460 -0.100 0.000 1.103 140 W HN 0.034 nan 8.180 nan 0.000 0.670 141 S N 0.000 115.759 115.700 0.098 0.000 2.498 141 S HA 0.000 4.470 4.470 0.001 0.000 0.327 141 S CA 0.000 58.256 58.200 0.093 0.000 1.107 141 S CB 0.000 63.245 63.200 0.074 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517