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 3p5t_1_F DATA FIRST_RESID 34 DATA SEQUENCE ERTINLYPLT NYTFGTKEPL YEKDSSVAAR FQRMREEFDK IGMRRTVEGV DATA SEQUENCE LIVHEHRLPH VLLLQLGTTF FKLPGGELNP GEDEVEGLKR LMTEILGRQD DATA SEQUENCE GVLQDWVIDD CIGNWWRPNF EPPQYPYIPA HITKPKEHKK LFLVQLQEKA DATA SEQUENCE LFAVPKNYKL VAAPLFELYD NAPGYGPIIS SLPQLLSRFN FIYNLEH 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 34 E HA 0.000 nan 4.350 nan 0.000 0.291 34 E C 0.000 176.573 176.600 -0.045 0.000 1.382 34 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 34 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 35 R N -0.379 120.097 120.500 -0.041 0.000 2.808 35 R HA 0.572 4.913 4.340 0.001 0.000 0.254 35 R C -1.728 174.576 176.300 0.007 0.000 1.145 35 R CA 0.450 56.556 56.100 0.009 0.000 1.066 35 R CB 1.760 32.081 30.300 0.035 0.000 1.268 35 R HN 0.808 nan 8.270 nan 0.000 0.447 36 T N 5.160 119.718 114.554 0.006 0.000 2.841 36 T HA 0.649 4.999 4.350 0.001 0.000 0.283 36 T C -0.607 174.066 174.700 -0.044 0.000 1.000 36 T CA -0.550 61.525 62.100 -0.042 0.000 0.977 36 T CB 0.780 69.626 68.868 -0.037 0.000 0.979 36 T HN 0.318 nan 8.240 nan 0.000 0.446 37 I N 3.264 123.771 120.570 -0.106 0.000 2.533 37 I HA 0.362 4.533 4.170 0.001 0.000 0.290 37 I C -0.415 175.685 176.117 -0.028 0.000 1.056 37 I CA -0.911 60.349 61.300 -0.066 0.000 1.057 37 I CB 2.126 40.042 38.000 -0.140 0.000 1.240 37 I HN 0.471 nan 8.210 nan 0.000 0.423 38 N N 6.426 125.109 118.700 -0.027 0.000 2.444 38 N HA 0.527 5.268 4.740 0.001 0.000 0.271 38 N C -0.804 174.575 175.510 -0.219 0.000 1.069 38 N CA -0.176 52.779 53.050 -0.157 0.000 0.965 38 N CB 1.637 40.064 38.487 -0.100 0.000 1.092 38 N HN 0.448 nan 8.380 nan 0.000 0.476 39 L N 2.691 123.706 121.223 -0.346 0.000 2.330 39 L HA 0.531 4.871 4.340 0.001 0.000 0.271 39 L C -0.845 175.844 176.870 -0.301 0.000 1.013 39 L CA -0.861 53.882 54.840 -0.162 0.000 0.816 39 L CB 1.072 43.133 42.059 0.003 0.000 1.287 39 L HN 0.408 nan 8.230 nan 0.000 0.435 40 Y N 0.433 120.996 120.300 0.439 0.000 2.570 40 Y HA 0.476 5.026 4.550 0.001 0.000 0.345 40 Y C -2.315 173.710 175.900 0.209 0.000 1.014 40 Y CA -2.676 55.643 58.100 0.366 0.000 1.063 40 Y CB 1.243 39.837 38.460 0.223 0.000 1.272 40 Y HN 0.353 nan 8.280 nan 0.000 0.477 41 P HA -0.042 nan 4.420 nan 0.000 0.268 41 P C 0.685 178.031 177.300 0.076 0.000 1.208 41 P CA -0.074 62.893 63.100 -0.221 0.000 0.777 41 P CB 0.755 32.359 31.700 -0.159 0.000 0.875 42 L N 3.535 124.749 121.223 -0.015 0.000 2.129 42 L HA -0.188 4.153 4.340 0.001 0.000 0.212 42 L C 1.893 178.920 176.870 0.261 0.000 1.087 42 L CA 2.643 57.582 54.840 0.164 0.000 0.757 42 L CB -1.712 40.353 42.059 0.010 0.000 0.896 42 L HN 0.456 nan 8.230 nan 0.000 0.434 43 T N -4.184 110.424 114.554 0.090 0.000 2.951 43 T HA -0.095 4.256 4.350 0.001 0.000 0.268 43 T C 1.731 176.418 174.700 -0.022 0.000 1.073 43 T CA 1.035 63.166 62.100 0.052 0.000 1.134 43 T CB -0.690 68.176 68.868 -0.003 0.000 0.884 43 T HN 0.264 nan 8.240 nan 0.000 0.479 44 N N 0.940 119.582 118.700 -0.097 0.000 2.513 44 N HA 0.010 4.750 4.740 0.001 0.000 0.187 44 N C -0.569 174.572 175.510 -0.616 0.000 1.056 44 N CA 0.722 53.544 53.050 -0.380 0.000 0.907 44 N CB -0.363 37.805 38.487 -0.533 0.000 0.954 44 N HN 0.620 nan 8.380 nan 0.000 0.445 45 Y N -1.344 118.854 120.300 -0.170 0.000 2.446 45 Y HA 0.388 4.938 4.550 0.001 0.000 0.338 45 Y C 0.518 176.097 175.900 -0.534 0.000 1.055 45 Y CA -1.287 56.565 58.100 -0.413 0.000 1.101 45 Y CB 1.514 39.733 38.460 -0.401 0.000 1.221 45 Y HN -0.227 nan 8.280 nan 0.000 0.460 46 T N -0.524 113.709 114.554 -0.535 0.000 2.786 46 T HA 0.574 4.924 4.350 0.001 0.000 0.283 46 T C -1.137 173.304 174.700 -0.431 0.000 0.992 46 T CA -0.660 61.218 62.100 -0.370 0.000 0.954 46 T CB 0.057 68.790 68.868 -0.225 0.000 0.934 46 T HN 0.314 nan 8.240 nan 0.000 0.440 47 F N 3.092 123.097 119.950 0.090 0.000 2.300 47 F HA 0.561 5.088 4.527 0.000 0.000 0.364 47 F C 1.294 177.148 175.800 0.090 0.000 1.090 47 F CA -0.705 57.379 58.000 0.140 0.000 1.200 47 F CB 0.603 39.699 39.000 0.160 0.000 1.493 47 F HN 0.971 nan 8.300 nan 0.000 0.518 48 G N 0.753 109.673 108.800 0.199 0.000 2.447 48 G HA2 0.368 4.328 3.960 0.001 0.000 0.269 48 G HA3 0.368 4.328 3.960 0.001 0.000 0.269 48 G C -0.582 174.405 174.900 0.145 0.000 1.455 48 G CA -0.116 45.064 45.100 0.133 0.000 1.061 48 G HN 0.416 nan 8.290 nan 0.000 0.545 49 T N -0.779 113.833 114.554 0.097 0.000 2.933 49 T HA 0.573 4.923 4.350 0.001 0.000 0.305 49 T C -0.830 173.905 174.700 0.059 0.000 1.092 49 T CA -0.748 61.398 62.100 0.077 0.000 1.008 49 T CB 1.271 70.170 68.868 0.052 0.000 1.102 49 T HN 0.831 nan 8.240 nan 0.000 0.469 50 K N 2.126 122.556 120.400 0.050 0.000 2.509 50 K HA 0.648 4.968 4.320 0.001 0.000 0.266 50 K C -0.862 175.743 176.600 0.007 0.000 0.987 50 K CA -1.081 55.227 56.287 0.034 0.000 0.868 50 K CB 1.182 33.710 32.500 0.048 0.000 1.421 50 K HN 0.253 nan 8.250 nan 0.000 0.444 51 E N 2.521 122.719 120.200 -0.003 0.000 2.604 51 E HA 0.007 4.357 4.350 0.001 0.000 0.267 51 E C -2.013 174.539 176.600 -0.080 0.000 0.970 51 E CA -1.051 55.332 56.400 -0.029 0.000 0.956 51 E CB -0.109 29.582 29.700 -0.015 0.000 0.939 51 E HN 0.438 nan 8.360 nan 0.000 0.465 52 P HA -0.043 nan 4.420 nan 0.000 0.269 52 P C -0.365 176.695 177.300 -0.401 0.000 1.211 52 P CA -0.051 62.844 63.100 -0.342 0.000 0.781 52 P CB 0.511 31.884 31.700 -0.545 0.000 0.877 53 L N 2.673 123.651 121.223 -0.409 0.000 2.404 53 L HA 0.411 4.751 4.340 0.001 0.000 0.272 53 L C -1.109 175.604 176.870 -0.262 0.000 0.980 53 L CA -0.722 53.976 54.840 -0.237 0.000 0.836 53 L CB 0.872 42.930 42.059 -0.001 0.000 1.238 53 L HN 0.180 nan 8.230 nan 0.000 0.408 54 Y N 1.837 122.153 120.300 0.027 0.000 2.387 54 Y HA 0.629 5.179 4.550 0.001 0.000 0.330 54 Y C 1.005 176.921 175.900 0.026 0.000 1.133 54 Y CA -0.286 57.816 58.100 0.004 0.000 1.152 54 Y CB 0.810 39.261 38.460 -0.016 0.000 1.215 54 Y HN 0.663 nan 8.280 nan 0.000 0.466 55 E N 1.867 122.189 120.200 0.203 0.000 2.418 55 E HA 0.065 4.415 4.350 0.001 0.000 0.261 55 E C 0.308 176.964 176.600 0.094 0.000 1.070 55 E CA -0.235 56.240 56.400 0.124 0.000 0.931 55 E CB 0.205 29.971 29.700 0.110 0.000 0.954 55 E HN 0.797 nan 8.360 nan 0.000 0.439 56 K N 0.312 120.746 120.400 0.056 0.000 2.525 56 K HA 0.017 4.338 4.320 0.001 0.000 0.192 56 K C -0.512 176.094 176.600 0.010 0.000 1.029 56 K CA 0.434 56.742 56.287 0.033 0.000 1.029 56 K CB 0.405 32.919 32.500 0.023 0.000 0.814 56 K HN 0.516 nan 8.250 nan 0.000 0.503 57 D N -0.032 120.370 120.400 0.005 0.000 2.389 57 D HA -0.002 4.638 4.640 0.001 0.000 0.256 57 D C 0.586 176.873 176.300 -0.021 0.000 1.239 57 D CA 0.039 54.026 54.000 -0.021 0.000 0.925 57 D CB 1.890 42.660 40.800 -0.050 0.000 1.145 57 D HN -0.019 nan 8.370 nan 0.000 0.542 58 S N 1.275 116.960 115.700 -0.026 0.000 2.359 58 S HA -0.128 4.342 4.470 0.001 0.000 0.224 58 S C 1.147 175.730 174.600 -0.028 0.000 1.035 58 S CA 1.035 59.216 58.200 -0.031 0.000 1.018 58 S CB -0.045 63.132 63.200 -0.039 0.000 0.876 58 S HN 0.470 nan 8.310 nan 0.000 0.448 59 S N 0.595 116.277 115.700 -0.030 0.000 2.565 59 S HA 0.833 5.303 4.470 0.001 0.000 0.290 59 S C 1.252 175.825 174.600 -0.045 0.000 1.150 59 S CA -0.318 57.865 58.200 -0.029 0.000 1.058 59 S CB 0.990 64.178 63.200 -0.019 0.000 1.032 59 S HN 0.958 nan 8.310 nan 0.000 0.510 60 V N 1.867 121.755 119.914 -0.042 0.000 2.287 60 V HA 0.049 4.170 4.120 0.001 0.000 0.248 60 V C 2.686 178.743 176.094 -0.062 0.000 1.053 60 V CA 3.224 65.482 62.300 -0.069 0.000 1.027 60 V CB -1.509 30.293 31.823 -0.035 0.000 0.646 60 V HN 1.162 nan 8.190 nan 0.000 0.447 61 A N 0.111 122.944 122.820 0.022 0.000 1.883 61 A HA -0.017 4.303 4.320 0.001 0.000 0.217 61 A C 2.694 180.303 177.584 0.041 0.000 1.186 61 A CA 3.046 55.138 52.037 0.091 0.000 0.624 61 A CB -1.058 17.986 19.000 0.074 0.000 0.822 61 A HN 1.498 nan 8.150 nan 0.000 0.444 62 A N 0.347 123.161 122.820 -0.010 0.000 1.940 62 A HA -0.300 4.021 4.320 0.001 0.000 0.221 62 A C 2.153 179.700 177.584 -0.062 0.000 1.190 62 A CA 2.716 54.738 52.037 -0.026 0.000 0.647 62 A CB -0.584 18.396 19.000 -0.032 0.000 0.821 62 A HN 0.691 nan 8.150 nan 0.000 0.457 63 R N -1.070 119.337 120.500 -0.155 0.000 2.103 63 R HA -0.154 4.187 4.340 0.001 0.000 0.242 63 R C 1.574 177.712 176.300 -0.269 0.000 1.142 63 R CA 2.362 58.299 56.100 -0.271 0.000 0.960 63 R CB -0.823 29.207 30.300 -0.450 0.000 0.858 63 R HN 0.424 nan 8.270 nan 0.000 0.439 64 F N 0.594 120.546 119.950 0.003 0.000 2.234 64 F HA 0.064 4.592 4.527 0.001 0.000 0.296 64 F C 2.507 178.239 175.800 -0.114 0.000 1.089 64 F CA 1.014 59.006 58.000 -0.013 0.000 1.343 64 F CB -1.041 37.973 39.000 0.024 0.000 1.040 64 F HN 0.120 nan 8.300 nan 0.000 0.498 65 Q N 1.277 121.121 119.800 0.073 0.000 2.012 65 Q HA -0.273 4.068 4.340 0.001 0.000 0.211 65 Q C 2.405 178.378 176.000 -0.045 0.000 1.009 65 Q CA 2.252 58.045 55.803 -0.016 0.000 0.866 65 Q CB -0.520 28.216 28.738 -0.003 0.000 0.945 65 Q HN 0.337 nan 8.270 nan 0.000 0.414 66 R N -0.765 119.722 120.500 -0.022 0.000 2.120 66 R HA -0.113 4.227 4.340 0.001 0.000 0.234 66 R C 2.337 178.644 176.300 0.011 0.000 1.123 66 R CA 1.620 57.714 56.100 -0.009 0.000 0.975 66 R CB -0.332 29.963 30.300 -0.008 0.000 0.866 66 R HN 0.498 nan 8.270 nan 0.000 0.446 67 M N 0.015 119.631 119.600 0.026 0.000 2.374 67 M HA -0.147 4.333 4.480 0.001 0.000 0.264 67 M C 2.100 178.431 176.300 0.053 0.000 1.067 67 M CA 1.405 56.773 55.300 0.113 0.000 1.103 67 M CB 0.042 32.782 32.600 0.234 0.000 1.402 67 M HN 0.110 nan 8.290 nan 0.000 0.444 68 R N 0.051 120.409 120.500 -0.236 0.000 2.055 68 R HA -0.045 4.296 4.340 0.001 0.000 0.221 68 R C 1.821 178.073 176.300 -0.081 0.000 1.154 68 R CA 1.473 57.241 56.100 -0.554 0.000 0.975 68 R CB -0.127 29.680 30.300 -0.821 0.000 0.869 68 R HN 0.358 nan 8.270 nan 0.000 0.437 69 E N 0.426 120.593 120.200 -0.055 0.000 2.097 69 E HA -0.244 4.107 4.350 0.001 0.000 0.196 69 E C 1.853 178.490 176.600 0.061 0.000 1.000 69 E CA 1.879 58.285 56.400 0.011 0.000 0.804 69 E CB 0.006 29.706 29.700 0.000 0.000 0.740 69 E HN 0.477 nan 8.360 nan 0.000 0.454 70 E N 0.012 120.262 120.200 0.082 0.000 2.106 70 E HA -0.169 4.182 4.350 0.001 0.000 0.192 70 E C 1.903 178.597 176.600 0.156 0.000 0.984 70 E CA 0.591 57.053 56.400 0.103 0.000 0.806 70 E CB -0.212 29.553 29.700 0.109 0.000 0.750 70 E HN 0.212 nan 8.360 nan 0.000 0.458 71 F N 2.523 122.537 119.950 0.107 0.000 2.154 71 F HA -0.240 4.288 4.527 0.001 0.000 0.301 71 F C 1.406 177.287 175.800 0.134 0.000 1.087 71 F CA 1.884 59.992 58.000 0.180 0.000 1.274 71 F CB -0.062 39.158 39.000 0.366 0.000 1.009 71 F HN -0.094 nan 8.300 nan 0.000 0.485 72 D N -0.027 120.427 120.400 0.091 0.000 2.123 72 D HA -0.079 4.562 4.640 0.001 0.000 0.200 72 D C 2.440 178.709 176.300 -0.052 0.000 0.976 72 D CA 2.025 56.020 54.000 -0.009 0.000 0.831 72 D CB -0.232 40.609 40.800 0.068 0.000 0.974 72 D HN 0.330 nan 8.370 nan 0.000 0.469 73 K N 0.834 121.227 120.400 -0.011 0.000 2.148 73 K HA 0.047 4.367 4.320 0.001 0.000 0.204 73 K C 1.721 178.303 176.600 -0.030 0.000 1.050 73 K CA 1.488 57.768 56.287 -0.011 0.000 0.942 73 K CB -0.552 31.955 32.500 0.012 0.000 0.724 73 K HN 0.464 nan 8.250 nan 0.000 0.446 74 I N -4.566 115.974 120.570 -0.051 0.000 4.461 74 I HA 0.348 4.518 4.170 0.001 0.000 0.364 74 I C 0.585 176.646 176.117 -0.093 0.000 1.246 74 I CA 0.758 62.030 61.300 -0.047 0.000 1.230 74 I CB 0.034 38.036 38.000 0.004 0.000 1.929 74 I HN 0.506 nan 8.210 nan 0.000 0.660 75 G N 3.065 111.706 108.800 -0.264 0.000 2.593 75 G HA2 -0.308 3.652 3.960 0.001 0.000 0.237 75 G HA3 -0.308 3.652 3.960 0.001 0.000 0.237 75 G C -0.128 174.749 174.900 -0.039 0.000 1.312 75 G CA 0.134 44.966 45.100 -0.448 0.000 0.896 75 G HN 0.460 nan 8.290 nan 0.000 0.574 76 M N 1.105 120.812 119.600 0.178 0.000 2.261 76 M HA 0.142 4.622 4.480 0.001 0.000 0.350 76 M C 1.177 177.654 176.300 0.296 0.000 1.343 76 M CA 0.103 55.653 55.300 0.417 0.000 1.003 76 M CB 0.174 32.986 32.600 0.355 0.000 1.848 76 M HN 0.658 nan 8.290 nan 0.000 0.456 77 R N 4.776 125.467 120.500 0.318 0.000 2.543 77 R HA 0.204 4.544 4.340 0.001 0.000 0.277 77 R C -0.996 175.400 176.300 0.159 0.000 1.074 77 R CA 0.067 56.293 56.100 0.211 0.000 1.076 77 R CB 0.641 31.066 30.300 0.208 0.000 0.993 77 R HN 0.695 nan 8.270 nan 0.000 0.459 78 R N 2.765 123.320 120.500 0.092 0.000 2.320 78 R HA 0.237 4.578 4.340 0.001 0.000 0.319 78 R C -0.901 175.380 176.300 -0.031 0.000 0.969 78 R CA -0.535 55.575 56.100 0.017 0.000 0.857 78 R CB 2.175 32.483 30.300 0.014 0.000 1.160 78 R HN 0.564 nan 8.270 nan 0.000 0.491 79 T N 2.581 117.092 114.554 -0.072 0.000 2.875 79 T HA 0.439 4.790 4.350 0.001 0.000 0.284 79 T C -0.091 174.548 174.700 -0.102 0.000 0.995 79 T CA -0.590 61.472 62.100 -0.065 0.000 1.060 79 T CB 1.451 70.293 68.868 -0.044 0.000 0.967 79 T HN 0.352 nan 8.240 nan 0.000 0.476 80 V N 0.703 120.584 119.914 -0.055 0.000 2.823 80 V HA 0.777 4.898 4.120 0.001 0.000 0.312 80 V C -0.706 175.374 176.094 -0.024 0.000 1.072 80 V CA -0.996 61.298 62.300 -0.010 0.000 0.937 80 V CB 2.064 33.935 31.823 0.079 0.000 1.013 80 V HN 0.872 nan 8.190 nan 0.000 0.430 81 E N 1.381 121.578 120.200 -0.005 0.000 2.340 81 E HA 0.671 5.021 4.350 0.001 0.000 0.273 81 E C -0.537 176.055 176.600 -0.014 0.000 0.891 81 E CA -0.761 55.611 56.400 -0.048 0.000 0.757 81 E CB 2.660 32.311 29.700 -0.081 0.000 1.231 81 E HN 1.101 nan 8.360 nan 0.000 0.439 82 G N 0.438 109.189 108.800 -0.081 0.000 2.388 82 G HA2 0.485 4.445 3.960 0.001 0.000 0.330 82 G HA3 0.485 4.445 3.960 0.001 0.000 0.330 82 G C -0.803 174.046 174.900 -0.085 0.000 1.142 82 G CA -0.412 44.642 45.100 -0.076 0.000 0.908 82 G HN 0.236 nan 8.290 nan 0.000 0.473 83 V N 3.192 123.082 119.914 -0.041 0.000 2.275 83 V HA 0.240 4.361 4.120 0.001 0.000 0.272 83 V C -0.583 175.482 176.094 -0.049 0.000 1.028 83 V CA -0.590 61.683 62.300 -0.046 0.000 0.810 83 V CB 0.805 32.625 31.823 -0.006 0.000 1.043 83 V HN 0.487 nan 8.190 nan 0.000 0.453 84 L N 6.682 127.856 121.223 -0.082 0.000 2.255 84 L HA 0.518 4.858 4.340 0.001 0.000 0.289 84 L C -0.086 176.751 176.870 -0.055 0.000 1.046 84 L CA 0.352 55.150 54.840 -0.071 0.000 0.816 84 L CB 0.825 42.803 42.059 -0.134 0.000 1.197 84 L HN 0.432 nan 8.230 nan 0.000 0.427 85 I N 4.339 124.897 120.570 -0.019 0.000 2.392 85 I HA 0.641 4.811 4.170 0.001 0.000 0.295 85 I C 0.244 176.376 176.117 0.025 0.000 0.985 85 I CA -0.734 60.556 61.300 -0.016 0.000 1.221 85 I CB 1.593 39.573 38.000 -0.033 0.000 1.366 85 I HN 0.412 nan 8.210 nan 0.000 0.467 86 V N 2.071 122.013 119.914 0.046 0.000 3.105 86 V HA 0.728 4.848 4.120 0.001 0.000 0.311 86 V C -1.154 175.047 176.094 0.178 0.000 1.282 86 V CA -0.692 61.682 62.300 0.122 0.000 1.065 86 V CB 1.938 33.805 31.823 0.072 0.000 1.136 86 V HN 0.946 nan 8.190 nan 0.000 0.469 87 H N -1.548 117.559 119.070 0.061 0.000 2.930 87 H HA 0.823 5.379 4.556 0.001 0.000 0.371 87 H C -1.250 173.972 175.328 -0.176 0.000 1.169 87 H CA -0.646 55.415 56.048 0.023 0.000 1.157 87 H CB 2.211 32.071 29.762 0.164 0.000 1.789 87 H HN 0.758 nan 8.280 nan 0.000 0.547 88 E N 1.627 121.642 120.200 -0.308 0.000 2.234 88 E HA 0.189 4.539 4.350 0.001 0.000 0.266 88 E C -0.834 175.662 176.600 -0.172 0.000 0.877 88 E CA -0.998 55.095 56.400 -0.512 0.000 0.758 88 E CB 1.442 30.753 29.700 -0.648 0.000 1.170 88 E HN 0.991 nan 8.360 nan 0.000 0.415 89 H N 1.812 120.930 119.070 0.079 0.000 2.921 89 H HA -0.198 4.358 4.556 0.000 0.000 0.281 89 H C -0.281 175.061 175.328 0.024 0.000 1.165 89 H CA 0.876 56.972 56.048 0.080 0.000 1.151 89 H CB -1.299 28.506 29.762 0.072 0.000 1.311 89 H HN 0.656 nan 8.280 nan 0.000 0.361 90 R N -2.308 118.273 120.500 0.135 0.000 3.527 90 R HA -0.127 4.213 4.340 0.001 0.000 0.288 90 R C -0.985 174.813 176.300 -0.837 0.000 1.146 90 R CA 0.840 56.569 56.100 -0.618 0.000 0.778 90 R CB -1.445 28.564 30.300 -0.486 0.000 1.289 90 R HN 0.364 nan 8.270 nan 0.000 0.454 91 L N -0.538 120.529 121.223 -0.259 0.000 2.464 91 L HA 0.605 4.945 4.340 0.001 0.000 0.266 91 L C -2.595 174.345 176.870 0.117 0.000 0.965 91 L CA -1.907 52.871 54.840 -0.103 0.000 0.833 91 L CB 2.087 44.180 42.059 0.056 0.000 1.296 91 L HN -0.265 nan 8.230 nan 0.000 0.405 92 P HA 0.287 nan 4.420 nan 0.000 0.271 92 P C -1.624 175.662 177.300 -0.022 0.000 1.218 92 P CA 0.108 63.200 63.100 -0.013 0.000 0.780 92 P CB 0.455 31.971 31.700 -0.306 0.000 0.901 93 H N -0.500 118.495 119.070 -0.126 0.000 2.667 93 H HA 0.387 4.943 4.556 0.001 0.000 0.353 93 H C -0.720 174.528 175.328 -0.134 0.000 1.072 93 H CA -0.700 55.260 56.048 -0.146 0.000 1.214 93 H CB 0.980 30.678 29.762 -0.106 0.000 1.600 93 H HN -0.011 nan 8.280 nan 0.000 0.527 94 V N 4.495 124.362 119.914 -0.079 0.000 2.546 94 V HA 0.143 4.263 4.120 0.001 0.000 0.284 94 V C 0.377 176.424 176.094 -0.078 0.000 1.050 94 V CA -0.719 61.529 62.300 -0.085 0.000 0.981 94 V CB 0.945 32.694 31.823 -0.124 0.000 0.990 94 V HN 0.572 nan 8.190 nan 0.000 0.474 95 L N 6.091 127.262 121.223 -0.088 0.000 2.360 95 L HA 0.406 4.746 4.340 0.001 0.000 0.276 95 L C -0.379 176.419 176.870 -0.120 0.000 1.121 95 L CA 0.138 54.908 54.840 -0.117 0.000 0.845 95 L CB 0.341 42.303 42.059 -0.161 0.000 1.143 95 L HN 0.440 nan 8.230 nan 0.000 0.452 96 L N 4.385 125.555 121.223 -0.088 0.000 2.381 96 L HA 0.495 4.836 4.340 0.001 0.000 0.268 96 L C -0.458 176.367 176.870 -0.074 0.000 0.997 96 L CA -0.696 54.119 54.840 -0.041 0.000 0.818 96 L CB 2.494 44.612 42.059 0.098 0.000 1.310 96 L HN 0.446 nan 8.230 nan 0.000 0.416 97 L N 2.754 123.886 121.223 -0.152 0.000 2.315 97 L HA 0.345 4.686 4.340 0.001 0.000 0.283 97 L C -0.003 176.748 176.870 -0.199 0.000 1.089 97 L CA -0.076 54.618 54.840 -0.243 0.000 0.833 97 L CB 0.733 42.483 42.059 -0.515 0.000 1.170 97 L HN 0.620 nan 8.230 nan 0.000 0.442 98 Q N 4.047 123.738 119.800 -0.182 0.000 2.257 98 Q HA 0.489 4.829 4.340 0.001 0.000 0.255 98 Q C -1.323 174.535 176.000 -0.235 0.000 0.920 98 Q CA -0.525 55.029 55.803 -0.415 0.000 0.927 98 Q CB 1.766 30.232 28.738 -0.453 0.000 1.229 98 Q HN 0.624 nan 8.270 nan 0.000 0.433 99 L N 5.473 126.487 121.223 -0.348 0.000 2.319 99 L HA 0.508 4.848 4.340 0.001 0.000 0.281 99 L C 0.493 177.252 176.870 -0.186 0.000 1.005 99 L CA 0.453 55.151 54.840 -0.237 0.000 0.828 99 L CB 0.782 42.673 42.059 -0.280 0.000 1.227 99 L HN 1.078 nan 8.230 nan 0.000 0.415 100 G N 2.930 111.636 108.800 -0.156 0.000 2.609 100 G HA2 -0.379 3.581 3.960 0.001 0.000 0.288 100 G HA3 -0.379 3.581 3.960 0.001 0.000 0.288 100 G C 0.537 175.366 174.900 -0.118 0.000 1.211 100 G CA 0.712 45.752 45.100 -0.098 0.000 0.963 100 G HN 0.669 nan 8.290 nan 0.000 0.541 101 T N -3.102 111.396 114.554 -0.094 0.000 3.100 101 T HA 0.338 4.689 4.350 0.001 0.000 0.255 101 T C 1.698 176.384 174.700 -0.023 0.000 0.893 101 T CA 1.852 63.913 62.100 -0.065 0.000 0.882 101 T CB 0.193 69.051 68.868 -0.016 0.000 1.266 101 T HN 0.784 nan 8.240 nan 0.000 0.528 102 T N 1.279 115.839 114.554 0.010 0.000 3.044 102 T HA 0.425 4.775 4.350 0.001 0.000 0.260 102 T C -1.086 173.769 174.700 0.259 0.000 1.019 102 T CA -0.299 61.884 62.100 0.137 0.000 0.921 102 T CB -0.089 68.823 68.868 0.074 0.000 1.053 102 T HN 0.273 nan 8.240 nan 0.000 0.533 103 F N 2.409 122.230 119.950 -0.215 0.000 2.449 103 F HA 0.662 5.190 4.527 0.001 0.000 0.342 103 F C -1.791 173.823 175.800 -0.311 0.000 1.127 103 F CA -2.725 55.209 58.000 -0.110 0.000 0.975 103 F CB 0.353 39.299 39.000 -0.089 0.000 1.146 103 F HN -0.058 nan 8.300 nan 0.000 0.444 104 F N 5.477 125.641 119.950 0.356 0.000 2.556 104 F HA 0.534 5.062 4.527 0.000 0.000 0.314 104 F C -0.441 175.357 175.800 -0.004 0.000 1.106 104 F CA -0.911 57.105 58.000 0.027 0.000 0.911 104 F CB 2.111 41.208 39.000 0.162 0.000 1.190 104 F HN 0.419 nan 8.300 nan 0.000 0.448 105 K N 1.611 121.987 120.400 -0.041 0.000 2.261 105 K HA 0.848 5.168 4.320 0.001 0.000 0.242 105 K C -1.650 174.897 176.600 -0.089 0.000 1.083 105 K CA -1.003 55.261 56.287 -0.038 0.000 0.880 105 K CB 1.763 34.191 32.500 -0.121 0.000 1.353 105 K HN 0.554 nan 8.250 nan 0.000 0.486 106 L N 1.233 122.391 121.223 -0.109 0.000 2.375 106 L HA 0.500 4.840 4.340 0.001 0.000 0.268 106 L C -2.151 174.602 176.870 -0.194 0.000 1.058 106 L CA -2.448 52.307 54.840 -0.141 0.000 0.803 106 L CB 1.517 43.504 42.059 -0.120 0.000 1.212 106 L HN 0.598 nan 8.230 nan 0.000 0.451 107 P HA 0.260 nan 4.420 nan 0.000 0.271 107 P C -0.382 176.784 177.300 -0.222 0.000 1.226 107 P CA 0.186 63.126 63.100 -0.266 0.000 0.765 107 P CB 1.123 32.633 31.700 -0.316 0.000 0.835 108 G N 1.006 109.685 108.800 -0.202 0.000 2.335 108 G HA2 0.607 4.567 3.960 0.001 0.000 0.291 108 G HA3 0.607 4.567 3.960 0.001 0.000 0.291 108 G C -0.978 173.850 174.900 -0.121 0.000 1.261 108 G CA 0.069 45.078 45.100 -0.153 0.000 0.871 108 G HN 0.756 nan 8.290 nan 0.000 0.491 109 G N -1.451 107.298 108.800 -0.085 0.000 2.317 109 G HA2 0.507 4.467 3.960 0.001 0.000 0.293 109 G HA3 0.507 4.467 3.960 0.001 0.000 0.293 109 G C -1.386 173.492 174.900 -0.037 0.000 1.287 109 G CA -0.501 44.565 45.100 -0.057 0.000 0.850 109 G HN 0.703 nan 8.290 nan 0.000 0.515 110 E N -0.039 120.150 120.200 -0.018 0.000 2.373 110 E HA 0.396 4.747 4.350 0.001 0.000 0.267 110 E C 0.172 176.768 176.600 -0.005 0.000 1.032 110 E CA -0.174 56.224 56.400 -0.002 0.000 0.889 110 E CB 1.415 31.125 29.700 0.016 0.000 0.984 110 E HN 0.335 nan 8.360 nan 0.000 0.425 111 L N 2.314 123.537 121.223 -0.001 0.000 2.475 111 L HA 0.160 4.501 4.340 0.001 0.000 0.253 111 L C 0.292 177.170 176.870 0.014 0.000 1.198 111 L CA -0.202 54.639 54.840 0.002 0.000 0.814 111 L CB 0.399 42.461 42.059 0.003 0.000 1.134 111 L HN 0.506 nan 8.230 nan 0.000 0.478 112 N N 0.461 119.169 118.700 0.013 0.000 2.430 112 N HA 0.295 5.035 4.740 0.001 0.000 0.292 112 N C -2.568 172.956 175.510 0.024 0.000 1.051 112 N CA -1.404 51.658 53.050 0.019 0.000 0.917 112 N CB 0.879 39.375 38.487 0.015 0.000 1.164 112 N HN 0.327 nan 8.380 nan 0.000 0.484 113 P HA -0.077 nan 4.420 nan 0.000 0.257 113 P C 0.927 178.243 177.300 0.027 0.000 1.162 113 P CA 1.176 64.294 63.100 0.031 0.000 0.762 113 P CB 0.283 31.999 31.700 0.026 0.000 0.753 114 G N 2.558 111.377 108.800 0.032 0.000 2.812 114 G HA2 -0.297 3.663 3.960 0.001 0.000 0.219 114 G HA3 -0.297 3.663 3.960 0.001 0.000 0.219 114 G C 0.362 175.278 174.900 0.027 0.000 1.275 114 G CA 0.136 45.253 45.100 0.029 0.000 0.769 114 G HN 0.686 nan 8.290 nan 0.000 0.527 115 E N 2.204 122.416 120.200 0.021 0.000 2.829 115 E HA 0.138 4.489 4.350 0.001 0.000 0.264 115 E C 0.305 176.915 176.600 0.016 0.000 0.922 115 E CA 0.481 56.889 56.400 0.014 0.000 0.960 115 E CB 0.243 29.948 29.700 0.009 0.000 0.918 115 E HN 0.426 nan 8.360 nan 0.000 0.497 116 D N 3.794 124.200 120.400 0.010 0.000 2.357 116 D HA -0.041 4.599 4.640 0.001 0.000 0.242 116 D C 0.487 176.786 176.300 -0.001 0.000 1.153 116 D CA 0.219 54.226 54.000 0.012 0.000 0.918 116 D CB 1.002 41.806 40.800 0.006 0.000 1.181 116 D HN 0.599 nan 8.370 nan 0.000 0.435 117 E N 0.812 121.022 120.200 0.018 0.000 2.015 117 E HA -0.112 4.239 4.350 0.001 0.000 0.191 117 E C 1.958 178.488 176.600 -0.116 0.000 0.991 117 E CA 1.003 57.421 56.400 0.029 0.000 0.802 117 E CB 0.066 29.871 29.700 0.174 0.000 0.759 117 E HN 0.324 nan 8.360 nan 0.000 0.447 118 V N 1.785 121.563 119.914 -0.226 0.000 2.358 118 V HA -0.200 3.921 4.120 0.001 0.000 0.246 118 V C 2.048 177.995 176.094 -0.244 0.000 1.047 118 V CA 1.581 63.620 62.300 -0.434 0.000 1.035 118 V CB -0.380 31.221 31.823 -0.370 0.000 0.658 118 V HN 0.216 nan 8.190 nan 0.000 0.452 119 E N 0.427 120.551 120.200 -0.126 0.000 2.347 119 E HA -0.083 4.267 4.350 0.001 0.000 0.196 119 E C 2.201 178.764 176.600 -0.061 0.000 1.008 119 E CA 1.141 57.500 56.400 -0.068 0.000 0.852 119 E CB -0.262 29.419 29.700 -0.031 0.000 0.783 119 E HN 0.646 nan 8.360 nan 0.000 0.505 120 G N 0.841 109.596 108.800 -0.076 0.000 2.459 120 G HA2 -0.135 3.826 3.960 0.001 0.000 0.213 120 G HA3 -0.135 3.826 3.960 0.001 0.000 0.213 120 G C 1.566 176.411 174.900 -0.093 0.000 1.155 120 G CA 0.051 45.115 45.100 -0.060 0.000 0.811 120 G HN 0.197 nan 8.290 nan 0.000 0.534 121 L N 0.933 122.075 121.223 -0.136 0.000 2.046 121 L HA 0.081 4.422 4.340 0.001 0.000 0.208 121 L C 2.651 179.381 176.870 -0.234 0.000 1.077 121 L CA 1.881 56.613 54.840 -0.180 0.000 0.747 121 L CB -0.544 41.392 42.059 -0.206 0.000 0.896 121 L HN 0.103 nan 8.230 nan 0.000 0.432 122 K N -0.713 119.582 120.400 -0.175 0.000 2.044 122 K HA -0.264 4.057 4.320 0.001 0.000 0.210 122 K C 2.310 178.885 176.600 -0.041 0.000 1.049 122 K CA 2.004 58.242 56.287 -0.083 0.000 0.927 122 K CB -0.371 32.170 32.500 0.068 0.000 0.713 122 K HN 0.328 nan 8.250 nan 0.000 0.443 123 R N 1.239 121.723 120.500 -0.026 0.000 2.096 123 R HA -0.123 4.217 4.340 0.001 0.000 0.235 123 R C 2.191 178.468 176.300 -0.038 0.000 1.127 123 R CA 1.204 57.305 56.100 0.002 0.000 0.968 123 R CB -0.179 30.119 30.300 -0.003 0.000 0.861 123 R HN 0.150 nan 8.270 nan 0.000 0.440 124 L N 0.107 121.268 121.223 -0.104 0.000 2.072 124 L HA -0.127 4.214 4.340 0.001 0.000 0.205 124 L C 2.612 179.361 176.870 -0.202 0.000 1.079 124 L CA 0.719 55.483 54.840 -0.128 0.000 0.752 124 L CB -0.285 41.696 42.059 -0.130 0.000 0.906 124 L HN 0.209 nan 8.230 nan 0.000 0.436 125 M N -0.717 118.658 119.600 -0.375 0.000 2.108 125 M HA -0.168 4.312 4.480 0.001 0.000 0.261 125 M C 2.338 178.480 176.300 -0.263 0.000 1.066 125 M CA 1.815 56.726 55.300 -0.650 0.000 1.107 125 M CB -1.528 30.150 32.600 -1.536 0.000 1.356 125 M HN 0.212 nan 8.290 nan 0.000 0.406 126 T N 0.299 114.898 114.554 0.075 0.000 2.788 126 T HA -0.134 4.216 4.350 0.001 0.000 0.268 126 T C 1.797 176.601 174.700 0.172 0.000 1.044 126 T CA 1.233 63.566 62.100 0.389 0.000 1.139 126 T CB -0.128 68.953 68.868 0.355 0.000 0.867 126 T HN 0.463 nan 8.240 nan 0.000 0.454 127 E N -0.024 120.209 120.200 0.056 0.000 2.106 127 E HA -0.012 4.339 4.350 0.001 0.000 0.192 127 E C 1.816 178.422 176.600 0.010 0.000 0.984 127 E CA 0.870 57.286 56.400 0.026 0.000 0.806 127 E CB -0.023 29.671 29.700 -0.009 0.000 0.750 127 E HN 0.441 nan 8.360 nan 0.000 0.458 128 I N -0.390 120.159 120.570 -0.035 0.000 3.339 128 I HA -0.070 4.101 4.170 0.001 0.000 0.285 128 I C 1.686 177.786 176.117 -0.027 0.000 1.201 128 I CA 0.514 61.773 61.300 -0.068 0.000 1.434 128 I CB 0.526 38.425 38.000 -0.169 0.000 1.152 128 I HN -0.005 nan 8.210 nan 0.000 0.443 129 L N -0.378 120.858 121.223 0.022 0.000 2.781 129 L HA 0.367 4.708 4.340 0.001 0.000 0.245 129 L C 1.182 178.268 176.870 0.360 0.000 1.118 129 L CA -0.265 54.652 54.840 0.129 0.000 0.918 129 L CB -0.006 42.033 42.059 -0.034 0.000 1.246 129 L HN 0.151 nan 8.230 nan 0.000 0.526 130 G N 1.486 110.507 108.800 0.369 0.000 2.432 130 G HA2 0.178 4.139 3.960 0.001 0.000 0.239 130 G HA3 0.178 4.139 3.960 0.001 0.000 0.239 130 G C 0.103 175.135 174.900 0.220 0.000 1.291 130 G CA -0.353 44.975 45.100 0.381 0.000 0.863 130 G HN 0.363 nan 8.290 nan 0.000 0.560 131 R N 1.322 121.910 120.500 0.147 0.000 2.370 131 R HA 0.220 4.561 4.340 0.001 0.000 0.309 131 R C -0.078 176.250 176.300 0.047 0.000 1.059 131 R CA -0.232 55.908 56.100 0.068 0.000 0.981 131 R CB 0.291 30.589 30.300 -0.003 0.000 0.972 131 R HN 0.596 nan 8.270 nan 0.000 0.437 132 Q N 2.187 122.014 119.800 0.045 0.000 2.490 132 Q HA 0.154 4.494 4.340 0.001 0.000 0.226 132 Q C -0.995 175.013 176.000 0.013 0.000 1.132 132 Q CA -0.468 55.355 55.803 0.032 0.000 0.928 132 Q CB 1.201 29.961 28.738 0.037 0.000 1.299 132 Q HN 0.720 nan 8.270 nan 0.000 0.528 133 D N 1.383 121.784 120.400 0.001 0.000 2.218 133 D HA 0.141 4.781 4.640 0.001 0.000 0.307 133 D C 1.164 177.453 176.300 -0.018 0.000 1.086 133 D CA 1.138 55.131 54.000 -0.013 0.000 0.886 133 D CB 0.719 41.502 40.800 -0.027 0.000 1.645 133 D HN 0.641 nan 8.370 nan 0.000 0.523 134 G N 0.382 109.172 108.800 -0.017 0.000 2.258 134 G HA2 -0.238 3.722 3.960 0.001 0.000 0.233 134 G HA3 -0.238 3.722 3.960 0.001 0.000 0.233 134 G C 0.178 175.059 174.900 -0.032 0.000 1.006 134 G CA 0.357 45.444 45.100 -0.021 0.000 0.620 134 G HN 0.359 nan 8.290 nan 0.000 0.511 135 V N 2.153 122.042 119.914 -0.043 0.000 2.407 135 V HA 0.666 4.786 4.120 0.001 0.000 0.278 135 V C 0.960 177.012 176.094 -0.071 0.000 1.037 135 V CA -0.781 61.483 62.300 -0.059 0.000 0.900 135 V CB 1.551 33.330 31.823 -0.073 0.000 0.983 135 V HN 0.552 nan 8.190 nan 0.000 0.459 136 L N 5.077 126.256 121.223 -0.073 0.000 2.601 136 L HA 0.144 4.484 4.340 0.001 0.000 0.277 136 L C 0.300 177.089 176.870 -0.135 0.000 1.219 136 L CA 1.023 55.811 54.840 -0.087 0.000 0.915 136 L CB 0.182 42.195 42.059 -0.077 0.000 1.160 136 L HN 0.995 nan 8.230 nan 0.000 0.494 137 Q N 3.193 122.888 119.800 -0.176 0.000 2.275 137 Q HA 0.478 4.819 4.340 0.001 0.000 0.266 137 Q C -1.696 174.044 176.000 -0.434 0.000 1.002 137 Q CA -0.831 54.788 55.803 -0.307 0.000 0.761 137 Q CB 1.696 30.227 28.738 -0.345 0.000 1.255 137 Q HN 0.551 nan 8.270 nan 0.000 0.446 138 D N 2.827 122.980 120.400 -0.411 0.000 2.228 138 D HA 0.428 5.069 4.640 0.001 0.000 0.247 138 D C -1.258 174.784 176.300 -0.429 0.000 0.995 138 D CA -0.158 53.641 54.000 -0.336 0.000 0.903 138 D CB 0.908 41.629 40.800 -0.132 0.000 1.205 138 D HN 0.505 nan 8.370 nan 0.000 0.459 139 W N 0.819 122.124 121.300 0.008 0.000 2.429 139 W HA 0.420 5.080 4.660 0.000 0.000 0.314 139 W C -0.264 176.252 176.519 -0.004 0.000 1.062 139 W CA -0.945 56.406 57.345 0.010 0.000 1.211 139 W CB 1.092 30.546 29.460 -0.009 0.000 1.305 139 W HN -0.059 nan 8.180 nan 0.000 0.476 140 V N 6.210 126.257 119.914 0.222 0.000 2.352 140 V HA 0.130 4.251 4.120 0.001 0.000 0.253 140 V C 0.144 176.314 176.094 0.126 0.000 1.083 140 V CA -0.145 62.236 62.300 0.136 0.000 0.993 140 V CB -0.589 31.299 31.823 0.108 0.000 1.111 140 V HN 0.411 nan 8.190 nan 0.000 0.490 141 I N 4.269 124.884 120.570 0.074 0.000 2.412 141 I HA 0.365 4.535 4.170 0.001 0.000 0.279 141 I C 0.079 176.202 176.117 0.011 0.000 1.063 141 I CA -0.101 61.208 61.300 0.015 0.000 1.193 141 I CB 1.186 39.119 38.000 -0.112 0.000 1.370 141 I HN 0.436 nan 8.210 nan 0.000 0.479 142 D N 2.688 123.136 120.400 0.079 0.000 2.454 142 D HA 0.104 4.745 4.640 0.001 0.000 0.214 142 D C -0.425 175.986 176.300 0.184 0.000 1.088 142 D CA 0.554 54.617 54.000 0.104 0.000 0.855 142 D CB 0.609 41.464 40.800 0.091 0.000 1.025 142 D HN 0.445 nan 8.370 nan 0.000 0.502 143 D N -0.491 120.060 120.400 0.252 0.000 2.646 143 D HA 0.272 4.912 4.640 0.001 0.000 0.245 143 D C -0.973 175.540 176.300 0.354 0.000 1.099 143 D CA -0.570 53.609 54.000 0.300 0.000 0.849 143 D CB 2.109 43.111 40.800 0.336 0.000 1.448 143 D HN -0.099 nan 8.370 nan 0.000 0.489 144 C N 2.654 122.087 119.300 0.221 0.000 2.452 144 C HA 0.482 4.943 4.460 0.001 0.000 0.379 144 C C 1.529 176.539 174.990 0.033 0.000 1.275 144 C CA -0.366 58.624 59.018 -0.046 0.000 2.056 144 C CB -1.103 26.560 27.740 -0.127 0.000 2.506 144 C HN 0.776 nan 8.230 nan 0.000 0.560 145 I N 3.176 123.735 120.570 -0.019 0.000 4.032 145 I HA 0.536 4.706 4.170 0.001 0.000 0.313 145 I C 0.787 176.929 176.117 0.042 0.000 1.272 145 I CA 0.328 61.678 61.300 0.085 0.000 1.307 145 I CB -0.038 38.068 38.000 0.177 0.000 1.155 145 I HN 0.708 nan 8.210 nan 0.000 0.431 146 G N 0.908 109.697 108.800 -0.018 0.000 2.579 146 G HA2 0.363 4.324 3.960 0.001 0.000 0.292 146 G HA3 0.363 4.324 3.960 0.001 0.000 0.292 146 G C -2.172 172.696 174.900 -0.052 0.000 1.484 146 G CA -0.635 44.471 45.100 0.010 0.000 0.813 146 G HN 0.034 nan 8.290 nan 0.000 0.515 147 N N -0.508 118.097 118.700 -0.157 0.000 2.284 147 N HA 0.574 5.314 4.740 0.001 0.000 0.300 147 N C -1.690 173.524 175.510 -0.493 0.000 1.047 147 N CA -0.233 52.601 53.050 -0.359 0.000 0.821 147 N CB 2.352 40.470 38.487 -0.615 0.000 1.337 147 N HN 0.497 nan 8.380 nan 0.000 0.482 148 W N 1.506 122.531 121.300 -0.458 0.000 2.715 148 W HA 0.451 5.112 4.660 0.001 0.000 0.331 148 W C -0.596 175.772 176.519 -0.252 0.000 1.031 148 W CA -0.616 56.587 57.345 -0.235 0.000 1.237 148 W CB 1.238 30.610 29.460 -0.147 0.000 1.378 148 W HN 0.249 nan 8.180 nan 0.000 0.454 149 W N 3.162 124.544 121.300 0.138 0.000 2.570 149 W HA 0.543 5.203 4.660 0.001 0.000 0.337 149 W C -0.005 176.572 176.519 0.097 0.000 1.067 149 W CA -1.241 56.167 57.345 0.105 0.000 1.229 149 W CB 2.049 31.512 29.460 0.005 0.000 1.355 149 W HN 0.037 nan 8.180 nan 0.000 0.555 150 R N 3.337 124.015 120.500 0.298 0.000 2.337 150 R HA 0.252 4.592 4.340 0.001 0.000 0.319 150 R C -1.850 174.499 176.300 0.081 0.000 0.954 150 R CA -1.538 54.656 56.100 0.157 0.000 0.840 150 R CB 1.749 32.118 30.300 0.116 0.000 1.164 150 R HN 0.048 nan 8.270 nan 0.000 0.472 151 P HA -0.078 nan 4.420 nan 0.000 0.214 151 P C -0.601 176.586 177.300 -0.188 0.000 1.162 151 P CA 1.289 64.374 63.100 -0.025 0.000 0.879 151 P CB 0.350 32.091 31.700 0.069 0.000 0.786 152 N N -2.858 115.716 118.700 -0.211 0.000 3.091 152 N HA 0.368 5.108 4.740 0.001 0.000 0.329 152 N C -0.926 174.302 175.510 -0.470 0.000 1.430 152 N CA -0.694 52.110 53.050 -0.411 0.000 0.755 152 N CB 0.230 38.580 38.487 -0.229 0.000 1.626 152 N HN -0.269 nan 8.380 nan 0.000 0.614 153 F N 1.269 121.104 119.950 -0.192 0.000 2.659 153 F HA 0.340 4.867 4.527 0.001 0.000 0.360 153 F C 0.073 175.452 175.800 -0.702 0.000 1.218 153 F CA 0.161 58.005 58.000 -0.259 0.000 1.317 153 F CB -0.830 38.072 39.000 -0.164 0.000 1.697 153 F HN 0.115 nan 8.300 nan 0.000 0.637 154 E N -0.011 119.906 120.200 -0.471 0.000 2.423 154 E HA 0.199 4.549 4.350 0.001 0.000 0.280 154 E C -2.123 174.389 176.600 -0.146 0.000 1.030 154 E CA -1.885 54.140 56.400 -0.626 0.000 0.812 154 E CB 1.796 31.296 29.700 -0.333 0.000 1.313 154 E HN -0.117 nan 8.360 nan 0.000 0.456 155 P HA -0.080 nan 4.420 nan 0.000 0.216 155 P C -2.159 175.145 177.300 0.005 0.000 1.157 155 P CA 1.242 64.413 63.100 0.119 0.000 0.880 155 P CB -1.184 30.565 31.700 0.083 0.000 0.791 156 P HA -0.008 nan 4.420 nan 0.000 0.261 156 P C -0.354 176.781 177.300 -0.274 0.000 1.173 156 P CA 1.167 64.160 63.100 -0.177 0.000 0.760 156 P CB 0.039 31.686 31.700 -0.087 0.000 0.783 157 Q N 1.586 121.125 119.800 -0.435 0.000 2.423 157 Q HA 0.617 4.957 4.340 0.001 0.000 0.278 157 Q C -1.195 174.524 176.000 -0.468 0.000 1.097 157 Q CA -0.606 55.043 55.803 -0.257 0.000 0.809 157 Q CB 2.031 30.804 28.738 0.059 0.000 1.391 157 Q HN 0.384 nan 8.270 nan 0.000 0.428 158 Y N -0.410 119.998 120.300 0.180 0.000 2.581 158 Y HA 0.361 4.911 4.550 0.001 0.000 0.345 158 Y C -2.057 173.445 175.900 -0.663 0.000 1.036 158 Y CA -2.339 55.578 58.100 -0.305 0.000 1.042 158 Y CB 1.478 39.548 38.460 -0.650 0.000 1.289 158 Y HN 0.467 nan 8.280 nan 0.000 0.471 159 P HA 0.092 nan 4.420 nan 0.000 0.249 159 P C -1.517 175.637 177.300 -0.244 0.000 1.593 159 P CA 0.499 63.017 63.100 -0.971 0.000 0.896 159 P CB -0.403 30.630 31.700 -1.112 0.000 1.581 160 Y N -3.183 117.204 120.300 0.144 0.000 2.702 160 Y HA 0.482 5.033 4.550 0.001 0.000 0.336 160 Y C -1.008 174.813 175.900 -0.133 0.000 1.203 160 Y CA -2.073 56.014 58.100 -0.022 0.000 1.072 160 Y CB 0.029 38.424 38.460 -0.108 0.000 1.327 160 Y HN -0.351 nan 8.280 nan 0.000 0.456 161 I N 3.446 123.891 120.570 -0.209 0.000 2.325 161 I HA 0.422 4.592 4.170 0.001 0.000 0.291 161 I C -2.292 173.777 176.117 -0.079 0.000 1.019 161 I CA -1.845 59.292 61.300 -0.272 0.000 1.302 161 I CB 1.053 38.694 38.000 -0.598 0.000 1.401 161 I HN 0.374 nan 8.210 nan 0.000 0.485 162 P HA 0.019 nan 4.420 nan 0.000 0.266 162 P C 0.447 177.628 177.300 -0.198 0.000 1.195 162 P CA -0.157 62.876 63.100 -0.113 0.000 0.768 162 P CB 0.835 32.418 31.700 -0.195 0.000 0.838 163 A N 2.710 125.468 122.820 -0.103 0.000 2.178 163 A HA -0.184 4.137 4.320 0.001 0.000 0.218 163 A C 1.456 179.018 177.584 -0.037 0.000 1.157 163 A CA 1.288 53.276 52.037 -0.081 0.000 0.689 163 A CB -1.170 17.796 19.000 -0.058 0.000 0.787 163 A HN 0.778 nan 8.150 nan 0.000 0.465 164 H N -1.854 117.170 119.070 -0.078 0.000 2.586 164 H HA 0.323 4.879 4.556 0.001 0.000 0.273 164 H C -0.070 175.224 175.328 -0.057 0.000 0.997 164 H CA -0.450 55.561 56.048 -0.062 0.000 1.177 164 H CB -0.271 29.458 29.762 -0.055 0.000 1.471 164 H HN 0.271 nan 8.280 nan 0.000 0.538 165 I N 3.240 123.538 120.570 -0.453 0.000 2.331 165 I HA 0.064 4.234 4.170 0.001 0.000 0.292 165 I C 1.242 177.248 176.117 -0.185 0.000 0.998 165 I CA -0.018 61.084 61.300 -0.329 0.000 1.267 165 I CB 1.733 39.508 38.000 -0.375 0.000 1.386 165 I HN 0.166 nan 8.210 nan 0.000 0.476 166 T N 2.161 116.650 114.554 -0.109 0.000 3.018 166 T HA 0.178 4.528 4.350 0.001 0.000 0.246 166 T C 0.739 175.420 174.700 -0.032 0.000 1.026 166 T CA 0.073 62.132 62.100 -0.068 0.000 1.081 166 T CB 0.192 69.043 68.868 -0.028 0.000 0.970 166 T HN 0.469 nan 8.240 nan 0.000 0.475 167 K N 2.634 123.032 120.400 -0.004 0.000 2.624 167 K HA 0.416 4.737 4.320 0.001 0.000 0.200 167 K C -3.010 173.611 176.600 0.035 0.000 1.036 167 K CA -2.028 54.310 56.287 0.086 0.000 1.029 167 K CB 1.557 34.187 32.500 0.215 0.000 1.317 167 K HN 0.193 nan 8.250 nan 0.000 0.555 168 P HA -0.074 nan 4.420 nan 0.000 0.270 168 P C 0.217 177.535 177.300 0.031 0.000 1.221 168 P CA -0.125 62.991 63.100 0.027 0.000 0.788 168 P CB 0.708 32.515 31.700 0.179 0.000 0.904 169 K N 0.055 120.399 120.400 -0.094 0.000 2.360 169 K HA 0.158 4.478 4.320 0.001 0.000 0.196 169 K C 0.492 177.167 176.600 0.125 0.000 1.049 169 K CA 0.495 56.657 56.287 -0.209 0.000 1.049 169 K CB 0.934 33.012 32.500 -0.705 0.000 0.881 169 K HN 0.565 nan 8.250 nan 0.000 0.542 170 E N 0.209 120.516 120.200 0.178 0.000 2.392 170 E HA 0.152 4.502 4.350 0.001 0.000 0.279 170 E C -1.696 175.067 176.600 0.272 0.000 0.964 170 E CA -0.552 55.980 56.400 0.221 0.000 0.777 170 E CB 1.778 31.581 29.700 0.172 0.000 1.249 170 E HN 0.165 nan 8.360 nan 0.000 0.449 171 H N 3.906 123.016 119.070 0.067 0.000 2.953 171 H HA 0.306 4.862 4.556 0.001 0.000 0.290 171 H C -1.257 173.960 175.328 -0.184 0.000 1.113 171 H CA -0.750 55.209 56.048 -0.148 0.000 1.454 171 H CB 0.947 30.671 29.762 -0.065 0.000 1.525 171 H HN 0.268 nan 8.280 nan 0.000 0.505 172 K N 4.879 125.211 120.400 -0.115 0.000 2.312 172 K HA 0.139 4.460 4.320 0.001 0.000 0.287 172 K C -0.711 175.756 176.600 -0.222 0.000 1.062 172 K CA -0.418 55.780 56.287 -0.149 0.000 0.934 172 K CB 0.728 33.205 32.500 -0.038 0.000 1.027 172 K HN 0.508 nan 8.250 nan 0.000 0.478 173 K N 5.254 125.474 120.400 -0.300 0.000 2.292 173 K HA 0.360 4.680 4.320 0.001 0.000 0.257 173 K C -1.114 175.336 176.600 -0.250 0.000 0.940 173 K CA -0.645 55.457 56.287 -0.310 0.000 0.811 173 K CB 0.847 33.104 32.500 -0.406 0.000 1.120 173 K HN 0.482 nan 8.250 nan 0.000 0.428 174 L N 5.103 126.161 121.223 -0.276 0.000 2.313 174 L HA 0.508 4.848 4.340 0.001 0.000 0.283 174 L C -0.842 175.829 176.870 -0.331 0.000 1.013 174 L CA -0.851 53.883 54.840 -0.177 0.000 0.816 174 L CB 0.765 42.798 42.059 -0.044 0.000 1.236 174 L HN 0.545 nan 8.230 nan 0.000 0.419 175 F N 2.426 122.371 119.950 -0.009 0.000 2.492 175 F HA 0.471 4.998 4.527 0.001 0.000 0.327 175 F C 0.133 175.932 175.800 -0.002 0.000 1.079 175 F CA -0.676 57.329 58.000 0.009 0.000 0.967 175 F CB 1.967 40.959 39.000 -0.013 0.000 1.169 175 F HN 0.298 nan 8.300 nan 0.000 0.472 176 L N 3.498 124.845 121.223 0.207 0.000 2.290 176 L HA 0.527 4.867 4.340 0.001 0.000 0.284 176 L C -1.046 175.863 176.870 0.065 0.000 1.078 176 L CA -0.501 54.379 54.840 0.067 0.000 0.815 176 L CB 0.625 42.630 42.059 -0.090 0.000 1.162 176 L HN 0.362 nan 8.230 nan 0.000 0.435 177 V N 5.438 125.372 119.914 0.035 0.000 2.348 177 V HA 0.229 4.350 4.120 0.001 0.000 0.270 177 V C 0.174 176.320 176.094 0.087 0.000 1.037 177 V CA -0.469 61.868 62.300 0.061 0.000 0.872 177 V CB 0.961 32.805 31.823 0.035 0.000 1.002 177 V HN 0.785 nan 8.190 nan 0.000 0.464 178 Q N 3.905 123.767 119.800 0.102 0.000 2.297 178 Q HA 0.429 4.769 4.340 0.001 0.000 0.267 178 Q C -0.651 175.467 176.000 0.198 0.000 1.006 178 Q CA 0.129 56.005 55.803 0.121 0.000 0.896 178 Q CB 0.963 29.760 28.738 0.099 0.000 1.186 178 Q HN 0.630 nan 8.270 nan 0.000 0.392 179 L N 2.706 124.076 121.223 0.245 0.000 2.360 179 L HA 0.296 4.636 4.340 0.001 0.000 0.271 179 L C 0.107 177.172 176.870 0.325 0.000 1.057 179 L CA -0.963 54.071 54.840 0.323 0.000 0.803 179 L CB 1.365 43.641 42.059 0.362 0.000 1.207 179 L HN 0.605 nan 8.230 nan 0.000 0.445 180 Q N 0.271 120.205 119.800 0.223 0.000 2.414 180 Q HA 0.010 4.350 4.340 0.001 0.000 0.206 180 Q C 0.862 176.729 176.000 -0.221 0.000 1.058 180 Q CA -0.006 55.817 55.803 0.034 0.000 1.025 180 Q CB 0.458 29.159 28.738 -0.061 0.000 1.196 180 Q HN 0.542 nan 8.270 nan 0.000 0.586 181 E N -0.052 119.794 120.200 -0.591 0.000 2.077 181 E HA -0.136 4.215 4.350 0.001 0.000 0.193 181 E C -0.409 175.667 176.600 -0.872 0.000 0.989 181 E CA 1.175 56.844 56.400 -1.219 0.000 0.800 181 E CB 0.355 29.579 29.700 -0.792 0.000 0.746 181 E HN 0.290 nan 8.360 nan 0.000 0.452 182 K N -1.108 118.944 120.400 -0.580 0.000 2.395 182 K HA 0.756 5.076 4.320 0.001 0.000 0.245 182 K C -1.382 174.972 176.600 -0.410 0.000 1.017 182 K CA -0.671 55.249 56.287 -0.611 0.000 0.852 182 K CB 2.302 34.531 32.500 -0.453 0.000 1.311 182 K HN 0.060 nan 8.250 nan 0.000 0.452 183 A N 0.892 123.449 122.820 -0.440 0.000 2.586 183 A HA 0.449 4.770 4.320 0.001 0.000 0.296 183 A C -2.290 174.843 177.584 -0.753 0.000 1.040 183 A CA -0.712 51.043 52.037 -0.469 0.000 0.701 183 A CB 1.016 19.840 19.000 -0.294 0.000 1.277 183 A HN 0.493 nan 8.150 nan 0.000 0.413 184 L N 2.045 122.831 121.223 -0.728 0.000 2.333 184 L HA 0.935 5.275 4.340 0.001 0.000 0.280 184 L C -1.580 174.955 176.870 -0.559 0.000 1.004 184 L CA -0.295 54.181 54.840 -0.607 0.000 0.820 184 L CB 0.716 42.591 42.059 -0.306 0.000 1.247 184 L HN 0.576 nan 8.230 nan 0.000 0.416 185 F N 3.303 123.212 119.950 -0.069 0.000 2.594 185 F HA 0.861 5.388 4.527 0.001 0.000 0.335 185 F C 0.215 176.092 175.800 0.129 0.000 1.058 185 F CA -0.899 57.158 58.000 0.095 0.000 0.981 185 F CB 1.814 40.963 39.000 0.248 0.000 1.289 185 F HN 0.514 nan 8.300 nan 0.000 0.490 186 A N 1.099 124.145 122.820 0.377 0.000 2.457 186 A HA 0.671 4.991 4.320 0.001 0.000 0.283 186 A C -1.665 176.038 177.584 0.198 0.000 1.166 186 A CA -0.570 51.606 52.037 0.232 0.000 0.740 186 A CB 0.546 19.638 19.000 0.154 0.000 1.181 186 A HN 0.470 nan 8.150 nan 0.000 0.446 187 V N 4.400 124.426 119.914 0.186 0.000 2.385 187 V HA 0.282 4.402 4.120 0.001 0.000 0.269 187 V C -2.226 173.926 176.094 0.098 0.000 1.043 187 V CA -1.676 60.696 62.300 0.120 0.000 0.906 187 V CB 1.165 33.046 31.823 0.096 0.000 0.995 187 V HN 0.727 nan 8.190 nan 0.000 0.467 188 P HA 0.094 nan 4.420 nan 0.000 0.261 188 P C 1.032 178.358 177.300 0.044 0.000 1.183 188 P CA 0.484 63.631 63.100 0.078 0.000 0.761 188 P CB 0.433 32.213 31.700 0.134 0.000 0.785 189 K N 4.298 124.684 120.400 -0.024 0.000 2.207 189 K HA -0.248 4.073 4.320 0.001 0.000 0.208 189 K C 1.134 177.669 176.600 -0.109 0.000 1.046 189 K CA 2.343 58.601 56.287 -0.048 0.000 0.929 189 K CB -1.547 30.921 32.500 -0.053 0.000 0.720 189 K HN 0.762 nan 8.250 nan 0.000 0.463 190 N N -0.963 117.598 118.700 -0.230 0.000 2.383 190 N HA 0.030 4.770 4.740 0.001 0.000 0.192 190 N C -0.442 174.713 175.510 -0.592 0.000 1.141 190 N CA 0.087 52.900 53.050 -0.394 0.000 0.851 190 N CB -0.154 38.035 38.487 -0.497 0.000 0.976 190 N HN 0.608 nan 8.380 nan 0.000 0.465 191 Y N 0.217 120.435 120.300 -0.137 0.000 2.598 191 Y HA 0.621 5.172 4.550 0.001 0.000 0.340 191 Y C 0.679 176.498 175.900 -0.134 0.000 1.038 191 Y CA -1.153 56.852 58.100 -0.159 0.000 1.100 191 Y CB 1.030 39.379 38.460 -0.186 0.000 1.281 191 Y HN -0.041 nan 8.280 nan 0.000 0.488 192 K N 1.331 121.749 120.400 0.029 0.000 2.292 192 K HA 0.694 5.015 4.320 0.001 0.000 0.257 192 K C -1.559 174.993 176.600 -0.079 0.000 0.940 192 K CA -0.815 55.452 56.287 -0.034 0.000 0.811 192 K CB 1.413 33.885 32.500 -0.047 0.000 1.120 192 K HN 0.823 nan 8.250 nan 0.000 0.428 193 L N 3.401 124.529 121.223 -0.159 0.000 2.268 193 L HA 0.530 4.870 4.340 0.001 0.000 0.289 193 L C 0.068 176.783 176.870 -0.259 0.000 1.064 193 L CA -0.710 53.980 54.840 -0.250 0.000 0.824 193 L CB 0.821 42.641 42.059 -0.399 0.000 1.202 193 L HN 0.626 nan 8.230 nan 0.000 0.433 194 V N 2.362 122.205 119.914 -0.120 0.000 2.850 194 V HA 0.862 4.982 4.120 0.001 0.000 0.315 194 V C 0.186 176.254 176.094 -0.043 0.000 1.064 194 V CA -0.524 61.744 62.300 -0.054 0.000 0.979 194 V CB 1.579 33.445 31.823 0.072 0.000 1.039 194 V HN 0.779 nan 8.190 nan 0.000 0.452 195 A N 2.744 125.560 122.820 -0.007 0.000 2.412 195 A HA 0.838 5.158 4.320 0.001 0.000 0.334 195 A C 0.390 178.039 177.584 0.110 0.000 1.419 195 A CA -0.053 52.009 52.037 0.041 0.000 0.930 195 A CB -0.166 18.849 19.000 0.026 0.000 1.149 195 A HN 1.955 nan 8.150 nan 0.000 0.515 196 A N 5.424 128.221 122.820 -0.038 0.000 2.354 196 A HA 0.660 4.981 4.320 0.001 0.000 0.281 196 A C -2.359 174.951 177.584 -0.457 0.000 1.174 196 A CA -1.462 50.444 52.037 -0.219 0.000 0.828 196 A CB -0.132 18.658 19.000 -0.350 0.000 1.099 196 A HN 0.579 nan 8.150 nan 0.000 0.516 197 P HA 0.118 nan 4.420 nan 0.000 0.274 197 P C 0.943 177.693 177.300 -0.917 0.000 1.231 197 P CA -0.339 61.970 63.100 -1.319 0.000 0.790 197 P CB 0.748 31.459 31.700 -1.648 0.000 0.951 198 L N 1.301 122.119 121.223 -0.674 0.000 2.042 198 L HA -0.195 4.145 4.340 0.001 0.000 0.210 198 L C 2.480 179.206 176.870 -0.240 0.000 1.076 198 L CA 1.847 56.476 54.840 -0.352 0.000 0.749 198 L CB -1.082 40.865 42.059 -0.187 0.000 0.893 198 L HN 0.371 nan 8.230 nan 0.000 0.432 199 F N 0.596 120.490 119.950 -0.094 0.000 2.333 199 F HA -0.132 4.396 4.527 0.000 0.000 0.300 199 F C 2.241 178.038 175.800 -0.006 0.000 1.083 199 F CA 1.143 59.134 58.000 -0.015 0.000 1.395 199 F CB -0.901 38.085 39.000 -0.024 0.000 1.056 199 F HN 0.035 nan 8.300 nan 0.000 0.529 200 E N 1.144 121.205 120.200 -0.232 0.000 2.216 200 E HA -0.032 4.318 4.350 0.001 0.000 0.192 200 E C 1.757 178.257 176.600 -0.166 0.000 0.988 200 E CA 1.194 57.536 56.400 -0.097 0.000 0.834 200 E CB -0.386 29.136 29.700 -0.297 0.000 0.772 200 E HN 0.573 nan 8.360 nan 0.000 0.479 201 L N -0.647 120.412 121.223 -0.273 0.000 2.221 201 L HA 0.105 4.445 4.340 0.001 0.000 0.202 201 L C 0.726 177.580 176.870 -0.027 0.000 1.074 201 L CA -0.094 54.567 54.840 -0.298 0.000 0.795 201 L CB -0.441 41.401 42.059 -0.361 0.000 0.960 201 L HN 0.125 nan 8.230 nan 0.000 0.458 202 Y N 2.826 123.085 120.300 -0.068 0.000 2.810 202 Y HA -0.146 4.404 4.550 0.001 0.000 0.332 202 Y C 0.786 176.706 175.900 0.033 0.000 1.243 202 Y CA 0.079 58.180 58.100 0.001 0.000 1.537 202 Y CB -0.189 38.289 38.460 0.030 0.000 1.265 202 Y HN 0.228 nan 8.280 nan 0.000 0.572 203 D N 3.367 123.446 120.400 -0.535 0.000 2.737 203 D HA -0.290 4.351 4.640 0.001 0.000 0.233 203 D C -0.914 175.294 176.300 -0.154 0.000 1.155 203 D CA 1.376 55.112 54.000 -0.439 0.000 0.667 203 D CB -1.287 39.112 40.800 -0.669 0.000 1.060 203 D HN 0.601 nan 8.370 nan 0.000 0.427 204 N N -1.048 117.625 118.700 -0.045 0.000 2.644 204 N HA 0.471 5.211 4.740 0.001 0.000 0.313 204 N C 0.979 176.543 175.510 0.090 0.000 1.863 204 N CA 0.343 53.423 53.050 0.052 0.000 0.918 204 N CB 0.077 38.650 38.487 0.143 0.000 1.320 204 N HN 0.187 nan 8.380 nan 0.000 0.490 205 A N 0.656 123.493 122.820 0.029 0.000 1.972 205 A HA 0.031 4.351 4.320 0.001 0.000 0.219 205 A C -0.472 177.116 177.584 0.006 0.000 1.169 205 A CA 1.107 53.158 52.037 0.023 0.000 0.635 205 A CB -0.921 18.086 19.000 0.011 0.000 0.810 205 A HN 0.344 nan 8.150 nan 0.000 0.446 206 P HA -0.103 nan 4.420 nan 0.000 0.218 206 P C 1.534 178.792 177.300 -0.070 0.000 1.148 206 P CA 1.820 64.903 63.100 -0.028 0.000 0.822 206 P CB -0.197 31.490 31.700 -0.022 0.000 0.784 207 G N -3.216 105.524 108.800 -0.101 0.000 2.595 207 G HA2 -0.098 3.862 3.960 0.001 0.000 0.213 207 G HA3 -0.098 3.862 3.960 0.001 0.000 0.213 207 G C 0.718 175.298 174.900 -0.534 0.000 1.141 207 G CA 0.394 45.285 45.100 -0.349 0.000 0.806 207 G HN 0.254 nan 8.290 nan 0.000 0.530 208 Y N -0.623 119.621 120.300 -0.093 0.000 2.437 208 Y HA 0.433 4.983 4.550 0.000 0.000 0.266 208 Y C 1.292 177.149 175.900 -0.073 0.000 1.077 208 Y CA -0.039 57.997 58.100 -0.107 0.000 1.235 208 Y CB 1.280 39.626 38.460 -0.189 0.000 1.303 208 Y HN 0.406 nan 8.280 nan 0.000 0.536 209 G N 0.947 109.774 108.800 0.044 0.000 2.541 209 G HA2 -0.129 3.831 3.960 0.001 0.000 0.686 209 G HA3 -0.129 3.831 3.960 0.001 0.000 0.686 209 G C -2.389 172.468 174.900 -0.071 0.000 1.286 209 G CA -0.476 44.603 45.100 -0.036 0.000 0.894 209 G HN -0.122 nan 8.290 nan 0.000 0.575 210 P HA 0.079 nan 4.420 nan 0.000 0.221 210 P C 2.055 179.163 177.300 -0.320 0.000 1.155 210 P CA 1.158 64.185 63.100 -0.123 0.000 0.812 210 P CB 0.222 31.876 31.700 -0.077 0.000 0.801 211 I N -0.093 120.086 120.570 -0.653 0.000 2.141 211 I HA -0.163 4.008 4.170 0.001 0.000 0.236 211 I C 2.647 178.563 176.117 -0.335 0.000 1.071 211 I CA 1.419 62.204 61.300 -0.858 0.000 1.345 211 I CB -0.782 36.631 38.000 -0.978 0.000 1.066 211 I HN -0.185 nan 8.210 nan 0.000 0.406 212 I N 1.236 121.672 120.570 -0.223 0.000 2.614 212 I HA -0.224 3.947 4.170 0.001 0.000 0.258 212 I C 2.578 178.632 176.117 -0.105 0.000 1.189 212 I CA 1.411 62.632 61.300 -0.132 0.000 1.462 212 I CB -0.267 37.683 38.000 -0.083 0.000 1.092 212 I HN 0.328 nan 8.210 nan 0.000 0.442 213 S N -0.461 115.201 115.700 -0.064 0.000 2.527 213 S HA -0.031 4.440 4.470 0.001 0.000 0.222 213 S C 1.659 176.282 174.600 0.038 0.000 0.985 213 S CA 0.584 58.769 58.200 -0.025 0.000 0.921 213 S CB -0.244 62.963 63.200 0.012 0.000 0.772 213 S HN 0.454 nan 8.310 nan 0.000 0.529 214 S N 0.723 116.467 115.700 0.072 0.000 2.554 214 S HA 0.389 4.860 4.470 0.001 0.000 0.226 214 S C 1.325 176.014 174.600 0.149 0.000 0.980 214 S CA -0.434 57.861 58.200 0.158 0.000 0.939 214 S CB -0.529 62.818 63.200 0.244 0.000 0.832 214 S HN 0.402 nan 8.310 nan 0.000 0.486 215 L N 1.224 122.496 121.223 0.082 0.000 2.079 215 L HA -0.012 4.328 4.340 0.001 0.000 0.210 215 L C -0.792 176.135 176.870 0.095 0.000 1.081 215 L CA 1.229 56.114 54.840 0.075 0.000 0.752 215 L CB -1.601 40.459 42.059 0.002 0.000 0.896 215 L HN 0.237 nan 8.230 nan 0.000 0.433 216 P HA -0.196 nan 4.420 nan 0.000 0.216 216 P C 1.323 178.690 177.300 0.112 0.000 1.150 216 P CA 1.306 64.454 63.100 0.079 0.000 0.843 216 P CB 0.086 31.832 31.700 0.078 0.000 0.787 217 Q N -0.932 118.952 119.800 0.140 0.000 2.062 217 Q HA -0.011 4.329 4.340 0.001 0.000 0.196 217 Q C 2.242 178.317 176.000 0.125 0.000 0.967 217 Q CA 1.077 56.957 55.803 0.129 0.000 0.832 217 Q CB -1.097 27.734 28.738 0.156 0.000 0.899 217 Q HN 0.194 nan 8.270 nan 0.000 0.442 218 L N 0.163 121.476 121.223 0.149 0.000 2.081 218 L HA -0.205 4.135 4.340 0.001 0.000 0.212 218 L C 1.981 178.979 176.870 0.214 0.000 1.080 218 L CA 1.064 55.998 54.840 0.157 0.000 0.754 218 L CB -0.561 41.606 42.059 0.180 0.000 0.893 218 L HN 0.280 nan 8.230 nan 0.000 0.433 219 L N -0.587 120.802 121.223 0.275 0.000 2.395 219 L HA -0.064 4.276 4.340 0.001 0.000 0.218 219 L C 2.669 179.789 176.870 0.415 0.000 1.130 219 L CA 0.814 55.944 54.840 0.484 0.000 0.826 219 L CB -0.564 41.772 42.059 0.462 0.000 0.941 219 L HN 0.338 nan 8.230 nan 0.000 0.451 220 S N 0.888 116.713 115.700 0.209 0.000 2.507 220 S HA -0.164 4.306 4.470 0.001 0.000 0.235 220 S C 2.001 176.611 174.600 0.016 0.000 0.988 220 S CA 0.555 58.839 58.200 0.141 0.000 0.944 220 S CB -0.291 62.956 63.200 0.080 0.000 0.762 220 S HN 0.598 nan 8.310 nan 0.000 0.526 221 R N -0.469 119.953 120.500 -0.130 0.000 2.153 221 R HA 0.183 4.523 4.340 0.001 0.000 0.218 221 R C -0.232 175.830 176.300 -0.397 0.000 1.072 221 R CA 0.085 56.005 56.100 -0.299 0.000 0.990 221 R CB -0.647 29.395 30.300 -0.429 0.000 0.889 221 R HN 0.400 nan 8.270 nan 0.000 0.452 222 F N 2.696 122.495 119.950 -0.251 0.000 2.484 222 F HA 0.090 4.617 4.527 0.001 0.000 0.360 222 F C 0.884 176.269 175.800 -0.691 0.000 1.101 222 F CA -0.676 56.998 58.000 -0.544 0.000 1.251 222 F CB 0.388 38.873 39.000 -0.858 0.000 1.132 222 F HN 0.073 nan 8.300 nan 0.000 0.570 223 N N 4.415 122.915 118.700 -0.332 0.000 2.645 223 N HA 0.183 4.924 4.740 0.001 0.000 0.233 223 N C -1.222 174.104 175.510 -0.307 0.000 1.058 223 N CA -0.325 52.576 53.050 -0.247 0.000 0.942 223 N CB 0.169 38.582 38.487 -0.123 0.000 1.210 223 N HN 0.273 nan 8.380 nan 0.000 0.512 224 F N 2.583 122.449 119.950 -0.140 0.000 2.389 224 F HA 0.376 4.904 4.527 0.001 0.000 0.337 224 F C 0.896 176.360 175.800 -0.559 0.000 1.112 224 F CA -0.548 57.235 58.000 -0.363 0.000 1.192 224 F CB 0.786 39.474 39.000 -0.520 0.000 1.185 224 F HN 0.194 nan 8.300 nan 0.000 0.552 225 I N 3.082 123.447 120.570 -0.341 0.000 2.362 225 I HA 0.154 4.324 4.170 0.001 0.000 0.289 225 I C -1.028 174.767 176.117 -0.536 0.000 0.994 225 I CA -0.997 60.071 61.300 -0.388 0.000 1.158 225 I CB 1.038 38.918 38.000 -0.199 0.000 1.315 225 I HN 0.472 nan 8.210 nan 0.000 0.451 226 Y N 4.813 124.970 120.300 -0.239 0.000 2.676 226 Y HA 0.281 4.831 4.550 0.001 0.000 0.338 226 Y C 0.647 176.387 175.900 -0.265 0.000 1.057 226 Y CA -0.790 56.969 58.100 -0.569 0.000 1.314 226 Y CB -0.192 37.817 38.460 -0.752 0.000 1.164 226 Y HN 0.408 nan 8.280 nan 0.000 0.509 227 N N 4.618 123.298 118.700 -0.033 0.000 2.458 227 N HA 0.234 4.975 4.740 0.001 0.000 0.270 227 N C -0.142 175.551 175.510 0.305 0.000 1.102 227 N CA -0.255 52.858 53.050 0.106 0.000 0.967 227 N CB 1.499 40.018 38.487 0.053 0.000 1.078 227 N HN 0.503 nan 8.380 nan 0.000 0.471 228 L N 0.314 121.680 121.223 0.239 0.000 2.475 228 L HA 0.196 4.537 4.340 0.001 0.000 0.250 228 L C 1.295 178.274 176.870 0.182 0.000 1.224 228 L CA -0.391 54.583 54.840 0.223 0.000 0.821 228 L CB 0.236 42.387 42.059 0.153 0.000 1.141 228 L HN 0.413 nan 8.230 nan 0.000 0.494 229 E N -0.661 119.607 120.200 0.113 0.000 2.398 229 E HA -0.014 4.336 4.350 0.001 0.000 0.263 229 E C -0.880 175.780 176.600 0.101 0.000 1.046 229 E CA -0.027 56.422 56.400 0.082 0.000 0.908 229 E CB 0.614 30.329 29.700 0.024 0.000 0.963 229 E HN 0.455 nan 8.360 nan 0.000 0.431 230 H N 0.000 119.077 119.070 0.012 0.000 2.539 230 H HA 0.000 4.556 4.556 0.001 0.000 0.296 230 H CA 0.000 56.050 56.048 0.004 0.000 1.023 230 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 230 H HN 0.000 nan 8.280 nan 0.000 0.496