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 1m1d_1_A DATA FIRST_RESID 48 DATA SEQUENCE LLDFDILTND GTHRNMKLLI DLKNIFSRQL PKMPKEYIVK LVFDRHHESM DATA SEQUENCE VILKNKQKVI GGICFRQYKP QRFAEVAFLA VTANEQVRGY GTRLMNKFKD DATA SEQUENCE HMQKQNIEYL LTYADNFAIG YFKKQGFTKE HRMPQEKWKG YIKDYDGGTL DATA SEQUENCE MECYIHPYVD YGR 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 48 L HA 0.000 nan 4.340 nan 0.000 0.249 48 L C 0.000 176.793 176.870 -0.128 0.000 1.165 48 L CA 0.000 54.802 54.840 -0.064 0.000 0.813 48 L CB 0.000 42.027 42.059 -0.054 0.000 0.961 49 L N 4.460 125.592 121.223 -0.151 0.000 2.343 49 L HA 0.615 4.947 4.340 -0.013 0.000 0.278 49 L C -0.576 176.112 176.870 -0.304 0.000 0.996 49 L CA -0.237 54.428 54.840 -0.291 0.000 0.831 49 L CB 1.544 43.387 42.059 -0.359 0.000 1.232 49 L HN 0.569 nan 8.230 nan 0.000 0.413 50 D N 2.125 122.300 120.400 -0.375 0.000 2.525 50 D HA 0.661 5.293 4.640 -0.013 0.000 0.249 50 D C -0.940 175.022 176.300 -0.563 0.000 1.072 50 D CA -0.100 53.735 54.000 -0.275 0.000 1.067 50 D CB 2.366 43.104 40.800 -0.104 0.000 1.282 50 D HN 0.076 nan 8.370 nan 0.000 0.587 51 F N -0.155 119.783 119.950 -0.021 0.000 2.599 51 F HA 0.388 4.907 4.527 -0.013 0.000 0.311 51 F C -0.158 175.635 175.800 -0.012 0.000 1.076 51 F CA -0.742 57.252 58.000 -0.012 0.000 0.937 51 F CB 2.264 41.268 39.000 0.007 0.000 1.282 51 F HN -0.033 nan 8.300 nan 0.000 0.460 52 D N 0.986 121.494 120.400 0.180 0.000 2.654 52 D HA 0.486 5.118 4.640 -0.013 0.000 0.231 52 D C -1.400 174.953 176.300 0.089 0.000 1.239 52 D CA -0.291 53.765 54.000 0.094 0.000 0.790 52 D CB 2.444 43.271 40.800 0.043 0.000 1.480 52 D HN 0.411 nan 8.370 nan 0.000 0.442 53 I N 2.887 123.486 120.570 0.047 0.000 2.354 53 I HA 0.322 4.484 4.170 -0.013 0.000 0.286 53 I C -0.253 175.888 176.117 0.040 0.000 1.007 53 I CA -0.593 60.743 61.300 0.060 0.000 1.167 53 I CB 1.040 39.034 38.000 -0.010 0.000 1.320 53 I HN 0.129 nan 8.210 nan 0.000 0.458 54 L N 5.327 126.570 121.223 0.033 0.000 2.334 54 L HA 0.642 4.974 4.340 -0.013 0.000 0.275 54 L C 0.250 177.100 176.870 -0.035 0.000 1.036 54 L CA -0.425 54.411 54.840 -0.006 0.000 0.807 54 L CB 1.748 43.791 42.059 -0.026 0.000 1.231 54 L HN 0.502 nan 8.230 nan 0.000 0.438 55 T N -0.270 114.263 114.554 -0.035 0.000 2.900 55 T HA 0.291 4.633 4.350 -0.013 0.000 0.295 55 T C -0.187 174.487 174.700 -0.043 0.000 1.044 55 T CA -0.823 61.249 62.100 -0.047 0.000 0.995 55 T CB 1.103 69.957 68.868 -0.025 0.000 1.072 55 T HN 0.572 nan 8.240 nan 0.000 0.473 56 N N 3.945 122.617 118.700 -0.047 0.000 2.892 56 N HA 0.039 4.771 4.740 -0.013 0.000 0.300 56 N C 0.179 175.687 175.510 -0.004 0.000 1.211 56 N CA 0.080 53.124 53.050 -0.010 0.000 1.158 56 N CB 0.279 38.770 38.487 0.008 0.000 1.455 56 N HN 0.675 nan 8.380 nan 0.000 0.524 57 D N -0.664 119.732 120.400 -0.007 0.000 2.340 57 D HA 0.072 4.704 4.640 -0.013 0.000 0.217 57 D C 1.248 177.538 176.300 -0.017 0.000 1.081 57 D CA -0.113 53.880 54.000 -0.011 0.000 0.842 57 D CB 0.036 40.831 40.800 -0.009 0.000 0.934 57 D HN 0.389 nan 8.370 nan 0.000 0.511 58 G N 0.502 109.291 108.800 -0.018 0.000 2.179 58 G HA2 -0.277 3.675 3.960 -0.013 0.000 0.260 58 G HA3 -0.277 3.675 3.960 -0.013 0.000 0.260 58 G C 0.475 175.315 174.900 -0.100 0.000 0.977 58 G CA 0.657 45.728 45.100 -0.049 0.000 0.641 58 G HN 0.798 nan 8.290 nan 0.000 0.533 59 T N -2.965 111.545 114.554 -0.073 0.000 2.922 59 T HA 0.597 4.939 4.350 -0.013 0.000 0.285 59 T C 1.287 175.928 174.700 -0.098 0.000 1.005 59 T CA 0.080 62.127 62.100 -0.089 0.000 1.061 59 T CB 1.238 70.098 68.868 -0.013 0.000 1.007 59 T HN 0.207 nan 8.240 nan 0.000 0.502 60 H N 1.056 120.136 119.070 0.016 0.000 2.352 60 H HA -0.073 4.476 4.556 -0.013 0.000 0.299 60 H C 2.416 177.754 175.328 0.017 0.000 1.097 60 H CA 1.887 57.945 56.048 0.016 0.000 1.311 60 H CB -0.022 29.745 29.762 0.008 0.000 1.377 60 H HN 0.678 nan 8.280 nan 0.000 0.504 61 R N 0.819 121.394 120.500 0.125 0.000 2.097 61 R HA -0.168 4.164 4.340 -0.013 0.000 0.236 61 R C 1.843 178.171 176.300 0.045 0.000 1.135 61 R CA 1.951 58.092 56.100 0.070 0.000 0.934 61 R CB 0.019 30.347 30.300 0.048 0.000 0.846 61 R HN 0.250 nan 8.270 nan 0.000 0.431 62 N N 0.320 119.039 118.700 0.031 0.000 2.142 62 N HA -0.167 4.565 4.740 -0.013 0.000 0.186 62 N C 1.611 177.141 175.510 0.034 0.000 1.023 62 N CA 1.385 54.445 53.050 0.017 0.000 0.852 62 N CB -0.333 38.157 38.487 0.004 0.000 0.998 62 N HN 0.170 nan 8.380 nan 0.000 0.424 63 M N 1.413 121.050 119.600 0.062 0.000 2.082 63 M HA -0.134 4.338 4.480 -0.013 0.000 0.258 63 M C 1.526 177.902 176.300 0.128 0.000 1.069 63 M CA 1.670 57.045 55.300 0.125 0.000 1.102 63 M CB -0.168 32.485 32.600 0.089 0.000 1.336 63 M HN -0.017 nan 8.290 nan 0.000 0.404 64 K N -0.530 119.925 120.400 0.091 0.000 2.063 64 K HA -0.147 4.165 4.320 -0.013 0.000 0.208 64 K C 1.945 178.567 176.600 0.037 0.000 1.048 64 K CA 1.668 57.996 56.287 0.067 0.000 0.928 64 K CB -0.483 32.050 32.500 0.054 0.000 0.713 64 K HN 0.374 nan 8.250 nan 0.000 0.442 65 L N 0.822 122.055 121.223 0.016 0.000 2.027 65 L HA -0.187 4.145 4.340 -0.013 0.000 0.206 65 L C 2.382 179.226 176.870 -0.043 0.000 1.074 65 L CA 1.045 55.872 54.840 -0.021 0.000 0.745 65 L CB -0.430 41.613 42.059 -0.026 0.000 0.898 65 L HN 0.175 nan 8.230 nan 0.000 0.433 66 L N -0.414 120.786 121.223 -0.038 0.000 2.017 66 L HA -0.257 4.075 4.340 -0.013 0.000 0.208 66 L C 2.526 179.386 176.870 -0.016 0.000 1.073 66 L CA 1.443 56.207 54.840 -0.127 0.000 0.745 66 L CB -0.378 41.521 42.059 -0.267 0.000 0.894 66 L HN 0.234 nan 8.230 nan 0.000 0.432 67 I N -0.207 120.470 120.570 0.179 0.000 2.179 67 I HA -0.321 3.842 4.170 -0.013 0.000 0.242 67 I C 2.066 178.218 176.117 0.058 0.000 1.088 67 I CA 1.333 62.772 61.300 0.230 0.000 1.357 67 I CB -0.392 37.709 38.000 0.168 0.000 1.051 67 I HN 0.278 nan 8.210 nan 0.000 0.409 68 D N 0.564 120.963 120.400 -0.003 0.000 2.178 68 D HA -0.169 4.463 4.640 -0.013 0.000 0.201 68 D C 1.940 178.157 176.300 -0.137 0.000 0.980 68 D CA 1.008 54.973 54.000 -0.058 0.000 0.842 68 D CB -0.218 40.547 40.800 -0.059 0.000 0.948 68 D HN 0.175 nan 8.370 nan 0.000 0.472 69 L N 1.055 122.163 121.223 -0.192 0.000 2.056 69 L HA -0.095 4.237 4.340 -0.013 0.000 0.207 69 L C 1.940 178.493 176.870 -0.528 0.000 1.078 69 L CA 1.688 56.287 54.840 -0.402 0.000 0.749 69 L CB -0.496 41.324 42.059 -0.398 0.000 0.901 69 L HN -0.174 nan 8.230 nan 0.000 0.433 70 K N -0.174 120.085 120.400 -0.235 0.000 2.103 70 K HA -0.208 4.104 4.320 -0.013 0.000 0.207 70 K C 1.762 178.328 176.600 -0.057 0.000 1.048 70 K CA 1.661 57.914 56.287 -0.056 0.000 0.930 70 K CB -0.323 32.273 32.500 0.159 0.000 0.716 70 K HN 0.441 nan 8.250 nan 0.000 0.444 71 N N 1.180 119.839 118.700 -0.069 0.000 2.188 71 N HA -0.091 4.641 4.740 -0.013 0.000 0.184 71 N C 2.002 177.468 175.510 -0.073 0.000 1.018 71 N CA 1.020 54.040 53.050 -0.050 0.000 0.858 71 N CB -0.188 38.276 38.487 -0.038 0.000 0.989 71 N HN 0.282 nan 8.380 nan 0.000 0.426 72 I N -0.040 120.439 120.570 -0.152 0.000 2.252 72 I HA -0.226 3.936 4.170 -0.013 0.000 0.245 72 I C 1.791 177.878 176.117 -0.051 0.000 1.102 72 I CA 0.890 62.107 61.300 -0.139 0.000 1.385 72 I CB -0.270 37.595 38.000 -0.224 0.000 1.064 72 I HN 0.031 nan 8.210 nan 0.000 0.414 73 F N 1.115 121.011 119.950 -0.090 0.000 2.069 73 F HA -0.294 4.226 4.527 -0.012 0.000 0.298 73 F C 3.001 178.707 175.800 -0.157 0.000 1.113 73 F CA 1.397 59.307 58.000 -0.149 0.000 1.214 73 F CB -0.456 38.364 39.000 -0.300 0.000 0.978 73 F HN 0.163 nan 8.300 nan 0.000 0.474 74 S N 0.403 116.134 115.700 0.051 0.000 2.382 74 S HA -0.178 4.284 4.470 -0.013 0.000 0.228 74 S C 1.808 176.410 174.600 0.003 0.000 1.027 74 S CA 0.847 59.043 58.200 -0.007 0.000 0.991 74 S CB -0.588 62.602 63.200 -0.016 0.000 0.823 74 S HN 0.346 nan 8.310 nan 0.000 0.469 75 R N 0.862 121.367 120.500 0.009 0.000 2.066 75 R HA 0.071 4.403 4.340 -0.013 0.000 0.232 75 R C 2.313 178.626 176.300 0.021 0.000 1.131 75 R CA 1.393 57.498 56.100 0.008 0.000 0.955 75 R CB -0.259 30.040 30.300 -0.001 0.000 0.851 75 R HN 0.409 nan 8.270 nan 0.000 0.432 76 Q N 0.136 119.959 119.800 0.040 0.000 2.482 76 Q HA 0.084 4.416 4.340 -0.013 0.000 0.209 76 Q C 0.208 176.239 176.000 0.051 0.000 0.961 76 Q CA 0.733 56.568 55.803 0.053 0.000 0.945 76 Q CB 0.535 29.319 28.738 0.075 0.000 1.012 76 Q HN 0.341 nan 8.270 nan 0.000 0.515 77 L N 1.535 122.775 121.223 0.028 0.000 2.574 77 L HA 0.198 4.531 4.340 -0.013 0.000 0.258 77 L C -1.637 175.218 176.870 -0.025 0.000 1.520 77 L CA -1.077 53.759 54.840 -0.007 0.000 0.775 77 L CB 1.336 43.369 42.059 -0.043 0.000 1.028 77 L HN -0.125 nan 8.230 nan 0.000 0.516 78 P HA -0.243 nan 4.420 nan 0.000 0.217 78 P C 1.081 178.366 177.300 -0.026 0.000 1.158 78 P CA 1.503 64.597 63.100 -0.009 0.000 0.887 78 P CB 0.433 32.138 31.700 0.009 0.000 0.792 79 K N -1.462 118.914 120.400 -0.041 0.000 2.283 79 K HA 0.013 4.325 4.320 -0.013 0.000 0.202 79 K C 1.238 177.789 176.600 -0.082 0.000 1.048 79 K CA 0.345 56.596 56.287 -0.061 0.000 0.948 79 K CB -0.898 31.554 32.500 -0.079 0.000 0.742 79 K HN 0.164 nan 8.250 nan 0.000 0.458 80 M N 1.820 121.366 119.600 -0.090 0.000 2.220 80 M HA 0.163 4.635 4.480 -0.013 0.000 0.343 80 M C -2.451 173.824 176.300 -0.042 0.000 1.470 80 M CA -2.842 52.401 55.300 -0.095 0.000 1.161 80 M CB 0.597 33.124 32.600 -0.123 0.000 1.737 80 M HN -0.226 nan 8.290 nan 0.000 0.464 81 P HA -0.004 nan 4.420 nan 0.000 0.264 81 P C 0.020 177.355 177.300 0.060 0.000 1.193 81 P CA 0.168 63.287 63.100 0.031 0.000 0.763 81 P CB 0.450 32.183 31.700 0.055 0.000 0.810 82 K N 3.175 123.589 120.400 0.024 0.000 2.103 82 K HA -0.243 4.069 4.320 -0.013 0.000 0.207 82 K C 1.128 177.754 176.600 0.044 0.000 1.048 82 K CA 1.707 58.003 56.287 0.016 0.000 0.930 82 K CB 0.004 32.508 32.500 0.007 0.000 0.716 82 K HN 0.276 nan 8.250 nan 0.000 0.444 83 E N -0.325 119.911 120.200 0.061 0.000 2.110 83 E HA -0.203 4.139 4.350 -0.013 0.000 0.193 83 E C 1.626 178.293 176.600 0.111 0.000 0.988 83 E CA 1.282 57.723 56.400 0.068 0.000 0.804 83 E CB -0.398 29.341 29.700 0.066 0.000 0.745 83 E HN 0.448 nan 8.360 nan 0.000 0.458 84 Y N 0.452 120.772 120.300 0.034 0.000 2.263 84 Y HA -0.055 4.486 4.550 -0.014 0.000 0.292 84 Y C 1.820 177.798 175.900 0.130 0.000 1.130 84 Y CA 1.111 59.260 58.100 0.082 0.000 1.179 84 Y CB -0.054 38.453 38.460 0.078 0.000 0.998 84 Y HN -0.032 nan 8.280 nan 0.000 0.532 85 I N -1.185 119.412 120.570 0.045 0.000 2.179 85 I HA -0.310 3.852 4.170 -0.013 0.000 0.242 85 I C 2.227 178.356 176.117 0.020 0.000 1.088 85 I CA 1.315 62.513 61.300 -0.170 0.000 1.357 85 I CB -0.595 37.215 38.000 -0.316 0.000 1.051 85 I HN 0.030 nan 8.210 nan 0.000 0.409 86 V N 0.996 120.965 119.914 0.092 0.000 2.332 86 V HA -0.340 3.772 4.120 -0.013 0.000 0.248 86 V C 2.526 178.744 176.094 0.205 0.000 1.055 86 V CA 2.006 64.454 62.300 0.247 0.000 1.038 86 V CB -0.739 31.145 31.823 0.101 0.000 0.651 86 V HN 0.426 nan 8.190 nan 0.000 0.450 87 K N -0.324 120.095 120.400 0.032 0.000 2.063 87 K HA -0.167 4.145 4.320 -0.013 0.000 0.208 87 K C 2.054 178.591 176.600 -0.105 0.000 1.048 87 K CA 1.562 57.828 56.287 -0.034 0.000 0.928 87 K CB -0.100 32.341 32.500 -0.099 0.000 0.713 87 K HN 0.409 nan 8.250 nan 0.000 0.442 88 L N -0.014 121.090 121.223 -0.198 0.000 2.084 88 L HA -0.098 4.234 4.340 -0.013 0.000 0.202 88 L C 2.382 179.029 176.870 -0.373 0.000 1.074 88 L CA 0.524 55.097 54.840 -0.446 0.000 0.757 88 L CB -0.459 41.343 42.059 -0.427 0.000 0.918 88 L HN -0.004 nan 8.230 nan 0.000 0.444 89 V N -0.147 119.725 119.914 -0.070 0.000 2.380 89 V HA -0.287 3.825 4.120 -0.013 0.000 0.251 89 V C 1.861 177.728 176.094 -0.377 0.000 1.063 89 V CA 1.965 64.170 62.300 -0.158 0.000 1.055 89 V CB -0.576 31.139 31.823 -0.180 0.000 0.657 89 V HN 0.277 nan 8.190 nan 0.000 0.455 90 F N -0.369 119.561 119.950 -0.034 0.000 2.693 90 F HA 0.259 4.778 4.527 -0.014 0.000 0.303 90 F C 0.888 176.659 175.800 -0.048 0.000 1.097 90 F CA -0.669 57.310 58.000 -0.034 0.000 1.330 90 F CB -0.146 38.834 39.000 -0.034 0.000 1.067 90 F HN 0.163 nan 8.300 nan 0.000 0.565 91 D N 0.770 121.193 120.400 0.038 0.000 2.345 91 D HA 0.058 4.690 4.640 -0.013 0.000 0.247 91 D C 1.722 178.023 176.300 0.001 0.000 1.108 91 D CA -0.327 53.688 54.000 0.026 0.000 0.894 91 D CB 0.895 41.717 40.800 0.038 0.000 1.203 91 D HN 0.240 nan 8.370 nan 0.000 0.430 92 R N 2.803 123.230 120.500 -0.121 0.000 2.200 92 R HA -0.179 4.153 4.340 -0.013 0.000 0.234 92 R C 0.688 176.841 176.300 -0.245 0.000 1.127 92 R CA 1.165 57.133 56.100 -0.220 0.000 0.989 92 R CB -0.424 29.678 30.300 -0.330 0.000 0.869 92 R HN 0.570 nan 8.270 nan 0.000 0.459 93 H N -0.293 118.788 119.070 0.019 0.000 2.553 93 H HA 0.168 4.716 4.556 -0.013 0.000 0.265 93 H C -0.168 175.004 175.328 -0.260 0.000 0.964 93 H CA 0.172 56.150 56.048 -0.117 0.000 1.156 93 H CB -0.044 29.622 29.762 -0.159 0.000 1.411 93 H HN 0.313 nan 8.280 nan 0.000 0.558 94 H N 0.618 119.627 119.070 -0.101 0.000 2.458 94 H HA 0.336 4.884 4.556 -0.014 0.000 0.330 94 H C 0.146 175.293 175.328 -0.302 0.000 1.111 94 H CA -0.351 55.573 56.048 -0.207 0.000 1.245 94 H CB 1.470 31.148 29.762 -0.141 0.000 1.456 94 H HN 0.193 nan 8.280 nan 0.000 0.488 95 E N 0.947 120.854 120.200 -0.488 0.000 2.299 95 E HA 0.653 4.996 4.350 -0.013 0.000 0.265 95 E C -0.779 175.528 176.600 -0.489 0.000 0.911 95 E CA -1.113 54.984 56.400 -0.505 0.000 0.789 95 E CB 2.211 31.539 29.700 -0.619 0.000 1.246 95 E HN 0.404 nan 8.360 nan 0.000 0.427 96 S N 1.353 116.969 115.700 -0.140 0.000 2.571 96 S HA 0.382 4.845 4.470 -0.013 0.000 0.284 96 S C -0.943 173.770 174.600 0.187 0.000 1.128 96 S CA -0.695 57.550 58.200 0.075 0.000 0.970 96 S CB 1.227 64.457 63.200 0.050 0.000 1.039 96 S HN 0.493 nan 8.310 nan 0.000 0.485 97 M N 4.825 124.612 119.600 0.312 0.000 2.205 97 M HA 0.642 5.114 4.480 -0.013 0.000 0.344 97 M C -0.992 175.418 176.300 0.184 0.000 1.085 97 M CA -0.660 54.795 55.300 0.260 0.000 1.001 97 M CB 0.699 33.490 32.600 0.318 0.000 1.626 97 M HN 0.574 nan 8.290 nan 0.000 0.442 98 V N 3.339 123.330 119.914 0.128 0.000 2.864 98 V HA 0.649 4.761 4.120 -0.013 0.000 0.314 98 V C -0.549 175.542 176.094 -0.006 0.000 1.073 98 V CA -0.907 61.419 62.300 0.044 0.000 0.956 98 V CB 1.782 33.585 31.823 -0.034 0.000 1.023 98 V HN 0.870 nan 8.190 nan 0.000 0.435 99 I N 3.465 123.968 120.570 -0.112 0.000 2.331 99 I HA 0.508 4.670 4.170 -0.013 0.000 0.292 99 I C -0.448 175.484 176.117 -0.308 0.000 0.998 99 I CA -0.261 60.830 61.300 -0.349 0.000 1.267 99 I CB 1.164 38.968 38.000 -0.328 0.000 1.386 99 I HN 0.422 nan 8.210 nan 0.000 0.476 100 L N 6.456 127.464 121.223 -0.360 0.000 2.362 100 L HA 0.564 4.896 4.340 -0.013 0.000 0.271 100 L C -0.314 176.403 176.870 -0.254 0.000 1.002 100 L CA -0.894 53.800 54.840 -0.244 0.000 0.818 100 L CB 1.994 43.953 42.059 -0.168 0.000 1.298 100 L HN 0.509 nan 8.230 nan 0.000 0.420 101 K N 1.974 122.262 120.400 -0.187 0.000 2.244 101 K HA 0.354 4.666 4.320 -0.013 0.000 0.260 101 K C -0.328 176.209 176.600 -0.104 0.000 0.951 101 K CA -0.603 55.591 56.287 -0.156 0.000 0.826 101 K CB 1.457 33.875 32.500 -0.136 0.000 1.108 101 K HN 0.612 nan 8.250 nan 0.000 0.433 102 N N 2.194 120.843 118.700 -0.086 0.000 2.725 102 N HA -0.221 4.511 4.740 -0.013 0.000 0.249 102 N C -0.697 174.779 175.510 -0.057 0.000 1.103 102 N CA 0.815 53.830 53.050 -0.059 0.000 0.707 102 N CB -0.803 37.656 38.487 -0.047 0.000 1.043 102 N HN 0.735 nan 8.380 nan 0.000 0.553 103 K N -0.972 119.385 120.400 -0.071 0.000 3.020 103 K HA -0.349 3.963 4.320 -0.013 0.000 0.266 103 K C 0.851 177.419 176.600 -0.053 0.000 1.067 103 K CA 1.840 58.090 56.287 -0.061 0.000 0.780 103 K CB -0.787 31.689 32.500 -0.040 0.000 1.220 103 K HN 0.817 nan 8.250 nan 0.000 0.483 104 Q N -1.915 117.848 119.800 -0.061 0.000 1.671 104 Q HA 0.050 4.382 4.340 -0.013 0.000 0.177 104 Q C -0.213 175.752 176.000 -0.059 0.000 0.680 104 Q CA -0.512 55.260 55.803 -0.051 0.000 0.748 104 Q CB 0.092 28.809 28.738 -0.035 0.000 1.198 104 Q HN 0.157 nan 8.270 nan 0.000 0.387 105 K N 2.368 122.725 120.400 -0.071 0.000 2.284 105 K HA 0.397 4.709 4.320 -0.013 0.000 0.287 105 K C -0.843 175.698 176.600 -0.099 0.000 1.081 105 K CA -0.311 55.931 56.287 -0.075 0.000 0.910 105 K CB 1.282 33.740 32.500 -0.069 0.000 1.088 105 K HN 0.029 nan 8.250 nan 0.000 0.478 106 V N 7.654 127.510 119.914 -0.096 0.000 2.427 106 V HA 0.077 4.190 4.120 -0.013 0.000 0.268 106 V C 1.057 177.081 176.094 -0.117 0.000 1.046 106 V CA -0.121 62.108 62.300 -0.118 0.000 0.970 106 V CB 0.501 32.249 31.823 -0.126 0.000 1.001 106 V HN 0.811 nan 8.190 nan 0.000 0.476 107 I N 1.773 122.267 120.570 -0.128 0.000 4.139 107 I HA 0.749 4.911 4.170 -0.013 0.000 0.335 107 I C 0.733 176.808 176.117 -0.071 0.000 1.327 107 I CA 0.156 61.401 61.300 -0.092 0.000 1.112 107 I CB 0.620 38.564 38.000 -0.093 0.000 1.058 107 I HN 0.628 nan 8.210 nan 0.000 0.396 108 G N -0.201 108.541 108.800 -0.097 0.000 2.368 108 G HA2 0.574 4.527 3.960 -0.013 0.000 0.293 108 G HA3 0.574 4.527 3.960 -0.013 0.000 0.293 108 G C -1.188 173.681 174.900 -0.051 0.000 1.467 108 G CA -0.183 44.883 45.100 -0.056 0.000 0.804 108 G HN 0.459 nan 8.290 nan 0.000 0.535 109 G N -1.228 107.587 108.800 0.025 0.000 2.441 109 G HA2 0.621 4.573 3.960 -0.013 0.000 0.294 109 G HA3 0.621 4.573 3.960 -0.013 0.000 0.294 109 G C -2.082 172.998 174.900 0.300 0.000 1.393 109 G CA -0.386 44.775 45.100 0.101 0.000 0.796 109 G HN 1.337 nan 8.290 nan 0.000 0.494 110 I N 0.353 121.104 120.570 0.303 0.000 2.512 110 I HA 0.554 4.717 4.170 -0.013 0.000 0.287 110 I C -0.961 175.379 176.117 0.371 0.000 1.069 110 I CA -0.742 60.725 61.300 0.280 0.000 1.056 110 I CB 1.068 39.032 38.000 -0.060 0.000 1.229 110 I HN 0.712 nan 8.210 nan 0.000 0.429 111 C N 9.179 128.717 119.300 0.397 0.000 2.295 111 C HA 0.824 5.276 4.460 -0.013 0.000 0.331 111 C C -0.405 174.753 174.990 0.279 0.000 1.280 111 C CA -0.332 58.878 59.018 0.319 0.000 1.746 111 C CB -0.463 27.510 27.740 0.387 0.000 2.328 111 C HN 0.615 nan 8.230 nan 0.000 0.521 112 F N 3.402 123.421 119.950 0.115 0.000 2.664 112 F HA 0.743 5.261 4.527 -0.014 0.000 0.317 112 F C -0.790 175.004 175.800 -0.011 0.000 1.108 112 F CA -1.235 56.821 58.000 0.094 0.000 0.957 112 F CB 1.211 40.306 39.000 0.160 0.000 1.365 112 F HN 0.604 nan 8.300 nan 0.000 0.475 113 R N 1.797 122.300 120.500 0.005 0.000 2.451 113 R HA 0.349 4.681 4.340 -0.013 0.000 0.307 113 R C -1.451 174.762 176.300 -0.145 0.000 0.965 113 R CA -0.505 55.384 56.100 -0.353 0.000 0.865 113 R CB 1.660 31.550 30.300 -0.682 0.000 1.174 113 R HN 0.921 nan 8.270 nan 0.000 0.455 114 Q N 3.274 122.987 119.800 -0.145 0.000 2.288 114 Q HA 0.108 4.441 4.340 -0.013 0.000 0.258 114 Q C -1.197 174.520 176.000 -0.472 0.000 0.957 114 Q CA 0.054 55.771 55.803 -0.143 0.000 0.919 114 Q CB 1.204 29.935 28.738 -0.013 0.000 1.185 114 Q HN 0.562 nan 8.270 nan 0.000 0.408 115 Y N 2.386 122.405 120.300 -0.469 0.000 2.854 115 Y HA 0.134 4.677 4.550 -0.012 0.000 0.330 115 Y C 0.827 176.506 175.900 -0.369 0.000 1.037 115 Y CA -0.399 57.375 58.100 -0.543 0.000 1.263 115 Y CB 0.705 38.551 38.460 -1.024 0.000 1.120 115 Y HN 0.606 nan 8.280 nan 0.000 0.532 116 K N 1.643 121.955 120.400 -0.147 0.000 2.044 116 K HA -0.166 4.146 4.320 -0.013 0.000 0.210 116 K C -0.729 175.844 176.600 -0.045 0.000 1.049 116 K CA 1.920 58.155 56.287 -0.088 0.000 0.927 116 K CB -0.854 31.598 32.500 -0.081 0.000 0.713 116 K HN 0.433 nan 8.250 nan 0.000 0.443 117 P HA -0.148 nan 4.420 nan 0.000 0.215 117 P C 0.621 177.929 177.300 0.013 0.000 1.153 117 P CA 1.304 64.393 63.100 -0.017 0.000 0.853 117 P CB 0.146 31.829 31.700 -0.029 0.000 0.788 118 Q N -1.362 118.456 119.800 0.031 0.000 2.451 118 Q HA 0.133 4.465 4.340 -0.013 0.000 0.206 118 Q C 0.041 176.179 176.000 0.231 0.000 0.947 118 Q CA 0.139 56.029 55.803 0.145 0.000 0.937 118 Q CB -0.145 28.764 28.738 0.284 0.000 1.025 118 Q HN 0.047 nan 8.270 nan 0.000 0.511 119 R N -0.355 120.220 120.500 0.125 0.000 3.423 119 R HA -0.177 4.155 4.340 -0.013 0.000 0.271 119 R C -1.053 175.395 176.300 0.248 0.000 1.093 119 R CA 0.843 57.017 56.100 0.122 0.000 0.730 119 R CB -2.804 27.569 30.300 0.121 0.000 1.190 119 R HN 0.367 nan 8.270 nan 0.000 0.437 120 F N -2.349 117.669 119.950 0.112 0.000 2.626 120 F HA 0.825 5.344 4.527 -0.014 0.000 0.311 120 F C -1.163 174.737 175.800 0.167 0.000 1.088 120 F CA -1.022 57.062 58.000 0.140 0.000 0.949 120 F CB 1.592 40.691 39.000 0.165 0.000 1.322 120 F HN 0.014 nan 8.300 nan 0.000 0.461 121 A N 2.239 125.225 122.820 0.277 0.000 2.330 121 A HA 0.539 4.852 4.320 -0.013 0.000 0.313 121 A C -1.034 176.823 177.584 0.455 0.000 1.124 121 A CA -0.640 51.540 52.037 0.239 0.000 0.774 121 A CB 1.087 20.209 19.000 0.204 0.000 1.198 121 A HN 0.918 nan 8.150 nan 0.000 0.465 122 E N 2.464 122.922 120.200 0.430 0.000 2.229 122 E HA 0.428 4.771 4.350 -0.013 0.000 0.283 122 E C -1.202 175.596 176.600 0.329 0.000 1.030 122 E CA -0.362 56.280 56.400 0.403 0.000 0.836 122 E CB 0.970 30.921 29.700 0.420 0.000 1.068 122 E HN 0.361 nan 8.360 nan 0.000 0.401 123 V N 5.398 125.469 119.914 0.262 0.000 2.334 123 V HA 0.164 4.276 4.120 -0.013 0.000 0.267 123 V C 0.987 177.133 176.094 0.087 0.000 1.040 123 V CA 0.237 62.664 62.300 0.212 0.000 0.866 123 V CB 0.493 32.448 31.823 0.219 0.000 1.019 123 V HN 0.894 nan 8.190 nan 0.000 0.468 124 A N 5.313 128.136 122.820 0.005 0.000 1.897 124 A HA 0.258 4.570 4.320 -0.013 0.000 0.215 124 A C 0.561 177.777 177.584 -0.615 0.000 1.181 124 A CA 1.209 53.057 52.037 -0.315 0.000 0.620 124 A CB 0.053 18.770 19.000 -0.471 0.000 0.821 124 A HN 0.603 nan 8.150 nan 0.000 0.443 125 F N -2.489 117.423 119.950 -0.064 0.000 2.619 125 F HA 0.615 5.134 4.527 -0.013 0.000 0.308 125 F C -0.851 174.760 175.800 -0.315 0.000 1.097 125 F CA -0.945 56.791 58.000 -0.441 0.000 0.953 125 F CB 2.115 40.286 39.000 -1.382 0.000 1.287 125 F HN 0.035 nan 8.300 nan 0.000 0.446 126 L N 2.704 123.967 121.223 0.066 0.000 2.493 126 L HA 0.973 5.305 4.340 -0.013 0.000 0.265 126 L C -1.460 175.566 176.870 0.260 0.000 0.954 126 L CA -0.214 54.765 54.840 0.231 0.000 0.844 126 L CB 1.858 44.032 42.059 0.192 0.000 1.302 126 L HN 0.841 nan 8.230 nan 0.000 0.405 127 A N 3.644 126.675 122.820 0.351 0.000 2.599 127 A HA 0.782 5.095 4.320 -0.013 0.000 0.294 127 A C -2.061 175.584 177.584 0.102 0.000 1.055 127 A CA -0.526 51.633 52.037 0.204 0.000 0.683 127 A CB 1.586 20.782 19.000 0.328 0.000 1.278 127 A HN 0.572 nan 8.150 nan 0.000 0.412 128 V N 0.794 120.730 119.914 0.036 0.000 2.656 128 V HA 0.613 4.725 4.120 -0.013 0.000 0.307 128 V C 0.722 176.829 176.094 0.023 0.000 1.051 128 V CA -0.391 61.929 62.300 0.034 0.000 0.893 128 V CB 1.913 33.769 31.823 0.055 0.000 0.999 128 V HN 1.088 nan 8.190 nan 0.000 0.426 129 T N 3.507 118.069 114.554 0.014 0.000 2.934 129 T HA 0.255 4.597 4.350 -0.013 0.000 0.306 129 T C 1.482 176.193 174.700 0.018 0.000 1.042 129 T CA 0.520 62.623 62.100 0.005 0.000 1.145 129 T CB 0.888 69.750 68.868 -0.010 0.000 0.982 129 T HN 1.038 nan 8.240 nan 0.000 0.544 130 A N 5.240 128.066 122.820 0.011 0.000 1.906 130 A HA -0.276 4.037 4.320 -0.013 0.000 0.222 130 A C 2.109 179.698 177.584 0.008 0.000 1.282 130 A CA 2.744 54.786 52.037 0.008 0.000 0.675 130 A CB -1.306 17.698 19.000 0.007 0.000 0.838 130 A HN 0.999 nan 8.150 nan 0.000 0.469 131 N N -0.692 118.015 118.700 0.011 0.000 2.585 131 N HA -0.082 4.651 4.740 -0.013 0.000 0.188 131 N C 0.584 176.110 175.510 0.027 0.000 1.102 131 N CA 0.745 53.803 53.050 0.013 0.000 0.920 131 N CB 0.041 38.535 38.487 0.013 0.000 0.963 131 N HN 0.536 nan 8.380 nan 0.000 0.447 132 E N 0.012 120.241 120.200 0.048 0.000 2.562 132 E HA 0.086 4.428 4.350 -0.013 0.000 0.214 132 E C -0.176 176.437 176.600 0.022 0.000 0.979 132 E CA 0.030 56.490 56.400 0.099 0.000 1.002 132 E CB 0.544 30.388 29.700 0.240 0.000 1.048 132 E HN 0.435 nan 8.360 nan 0.000 0.488 133 Q N 0.326 120.122 119.800 -0.008 0.000 2.443 133 Q HA 0.145 4.477 4.340 -0.013 0.000 0.232 133 Q C 0.676 176.620 176.000 -0.093 0.000 1.026 133 Q CA -0.040 55.738 55.803 -0.041 0.000 0.924 133 Q CB 1.291 30.014 28.738 -0.027 0.000 1.256 133 Q HN -0.147 nan 8.270 nan 0.000 0.519 134 V N 0.545 120.407 119.914 -0.086 0.000 5.117 134 V HA -0.313 3.799 4.120 -0.013 0.000 0.285 134 V C 0.599 176.606 176.094 -0.145 0.000 0.490 134 V CA 1.723 63.974 62.300 -0.081 0.000 0.728 134 V CB -1.888 29.905 31.823 -0.050 0.000 0.597 134 V HN 0.858 nan 8.190 nan 0.000 1.265 135 R N -0.471 119.864 120.500 -0.274 0.000 2.509 135 R HA 0.459 4.792 4.340 -0.013 0.000 0.297 135 R C 1.554 177.626 176.300 -0.379 0.000 0.951 135 R CA 0.491 56.340 56.100 -0.419 0.000 1.103 135 R CB 1.311 31.130 30.300 -0.801 0.000 1.283 135 R HN 0.948 nan 8.270 nan 0.000 0.534 136 G N 0.508 109.194 108.800 -0.190 0.000 2.157 136 G HA2 -0.327 3.626 3.960 -0.013 0.000 0.239 136 G HA3 -0.327 3.626 3.960 -0.013 0.000 0.239 136 G C 0.538 175.531 174.900 0.156 0.000 0.982 136 G CA 0.036 45.134 45.100 -0.003 0.000 0.650 136 G HN 0.438 nan 8.290 nan 0.000 0.527 137 Y N 0.267 120.617 120.300 0.083 0.000 2.263 137 Y HA 0.075 4.617 4.550 -0.013 0.000 0.292 137 Y C 2.991 178.971 175.900 0.133 0.000 1.130 137 Y CA 0.634 58.791 58.100 0.095 0.000 1.179 137 Y CB -0.105 38.378 38.460 0.038 0.000 0.998 137 Y HN 0.315 nan 8.280 nan 0.000 0.532 138 G N -0.385 108.570 108.800 0.257 0.000 2.422 138 G HA2 -0.211 3.741 3.960 -0.013 0.000 0.218 138 G HA3 -0.211 3.741 3.960 -0.013 0.000 0.218 138 G C 1.622 176.730 174.900 0.346 0.000 1.146 138 G CA 1.509 46.737 45.100 0.213 0.000 0.769 138 G HN 0.258 nan 8.290 nan 0.000 0.547 139 T N 0.531 115.276 114.554 0.317 0.000 2.812 139 T HA -0.030 4.312 4.350 -0.013 0.000 0.264 139 T C 2.506 177.339 174.700 0.222 0.000 1.042 139 T CA 0.894 63.137 62.100 0.239 0.000 1.140 139 T CB -0.096 68.871 68.868 0.166 0.000 0.870 139 T HN 0.251 nan 8.240 nan 0.000 0.445 140 R N 0.400 121.057 120.500 0.262 0.000 2.096 140 R HA 0.014 4.347 4.340 -0.013 0.000 0.235 140 R C 2.378 178.835 176.300 0.261 0.000 1.127 140 R CA 0.907 57.171 56.100 0.274 0.000 0.968 140 R CB -0.569 29.968 30.300 0.396 0.000 0.861 140 R HN 0.226 nan 8.270 nan 0.000 0.440 141 L N 0.609 122.045 121.223 0.354 0.000 2.017 141 L HA -0.146 4.186 4.340 -0.013 0.000 0.208 141 L C 2.288 179.291 176.870 0.222 0.000 1.073 141 L CA 1.725 56.773 54.840 0.348 0.000 0.745 141 L CB -0.406 41.846 42.059 0.320 0.000 0.894 141 L HN 0.090 nan 8.230 nan 0.000 0.432 142 M N -0.021 119.723 119.600 0.239 0.000 2.117 142 M HA -0.193 4.279 4.480 -0.013 0.000 0.262 142 M C 1.896 178.291 176.300 0.158 0.000 1.065 142 M CA 1.663 57.115 55.300 0.253 0.000 1.114 142 M CB -0.717 32.038 32.600 0.259 0.000 1.361 142 M HN 0.339 nan 8.290 nan 0.000 0.408 143 N N -0.068 118.694 118.700 0.104 0.000 2.244 143 N HA -0.150 4.582 4.740 -0.013 0.000 0.183 143 N C 1.666 177.151 175.510 -0.041 0.000 1.016 143 N CA 1.099 54.178 53.050 0.048 0.000 0.866 143 N CB -0.365 38.187 38.487 0.107 0.000 0.980 143 N HN 0.302 nan 8.380 nan 0.000 0.430 144 K N 0.444 120.785 120.400 -0.098 0.000 2.155 144 K HA 0.055 4.367 4.320 -0.013 0.000 0.203 144 K C 1.784 178.343 176.600 -0.069 0.000 1.052 144 K CA 0.595 56.741 56.287 -0.234 0.000 0.948 144 K CB -0.446 31.645 32.500 -0.681 0.000 0.728 144 K HN 0.157 nan 8.250 nan 0.000 0.448 145 F N 0.967 120.828 119.950 -0.147 0.000 2.146 145 F HA -0.122 4.397 4.527 -0.014 0.000 0.298 145 F C 1.620 177.289 175.800 -0.218 0.000 1.096 145 F CA 1.305 59.217 58.000 -0.146 0.000 1.275 145 F CB 0.131 39.067 39.000 -0.106 0.000 1.008 145 F HN -0.075 nan 8.300 nan 0.000 0.480 146 K N 0.069 120.249 120.400 -0.367 0.000 2.057 146 K HA -0.246 4.066 4.320 -0.013 0.000 0.207 146 K C 1.690 177.913 176.600 -0.629 0.000 1.049 146 K CA 1.899 57.747 56.287 -0.731 0.000 0.931 146 K CB -0.473 31.352 32.500 -1.125 0.000 0.714 146 K HN 0.335 nan 8.250 nan 0.000 0.440 147 D N 0.319 120.512 120.400 -0.344 0.000 2.104 147 D HA -0.230 4.402 4.640 -0.013 0.000 0.194 147 D C 1.944 178.175 176.300 -0.116 0.000 0.994 147 D CA 1.325 55.258 54.000 -0.111 0.000 0.830 147 D CB 0.020 40.809 40.800 -0.019 0.000 0.959 147 D HN 0.282 nan 8.370 nan 0.000 0.452 148 H N -0.829 118.096 119.070 -0.242 0.000 2.357 148 H HA -0.084 4.464 4.556 -0.013 0.000 0.301 148 H C 1.896 177.048 175.328 -0.293 0.000 1.082 148 H CA 1.082 57.004 56.048 -0.209 0.000 1.342 148 H CB 0.089 29.761 29.762 -0.149 0.000 1.389 148 H HN 0.180 nan 8.280 nan 0.000 0.511 149 M N 0.768 120.027 119.600 -0.568 0.000 2.117 149 M HA -0.193 4.279 4.480 -0.013 0.000 0.262 149 M C 2.396 178.432 176.300 -0.439 0.000 1.065 149 M CA 1.301 56.228 55.300 -0.623 0.000 1.114 149 M CB -1.209 30.914 32.600 -0.795 0.000 1.361 149 M HN 0.424 nan 8.290 nan 0.000 0.408 150 Q N 0.573 120.149 119.800 -0.373 0.000 2.096 150 Q HA -0.201 4.131 4.340 -0.013 0.000 0.204 150 Q C 1.675 177.556 176.000 -0.198 0.000 0.982 150 Q CA 1.631 57.281 55.803 -0.255 0.000 0.850 150 Q CB 0.070 28.728 28.738 -0.133 0.000 0.901 150 Q HN 0.470 nan 8.270 nan 0.000 0.422 151 K N -0.500 119.783 120.400 -0.195 0.000 2.432 151 K HA -0.036 4.276 4.320 -0.013 0.000 0.196 151 K C 1.548 178.033 176.600 -0.192 0.000 1.038 151 K CA 0.437 56.638 56.287 -0.144 0.000 0.986 151 K CB 0.335 32.786 32.500 -0.081 0.000 0.782 151 K HN 0.181 nan 8.250 nan 0.000 0.485 152 Q N 0.298 119.920 119.800 -0.297 0.000 2.319 152 Q HA 0.079 4.411 4.340 -0.013 0.000 0.202 152 Q C -0.340 175.550 176.000 -0.183 0.000 0.896 152 Q CA 0.149 55.793 55.803 -0.265 0.000 0.942 152 Q CB 0.594 29.107 28.738 -0.375 0.000 1.083 152 Q HN 0.248 nan 8.270 nan 0.000 0.510 153 N N 0.150 118.745 118.700 -0.175 0.000 2.818 153 N HA -0.149 4.584 4.740 -0.013 0.000 0.250 153 N C -0.599 174.822 175.510 -0.148 0.000 1.108 153 N CA 0.456 53.423 53.050 -0.139 0.000 0.745 153 N CB -1.194 37.242 38.487 -0.086 0.000 1.104 153 N HN 0.220 nan 8.380 nan 0.000 0.557 154 I N 1.285 121.733 120.570 -0.203 0.000 2.395 154 I HA 0.087 4.249 4.170 -0.013 0.000 0.289 154 I C 1.606 177.576 176.117 -0.245 0.000 1.023 154 I CA 0.196 61.387 61.300 -0.182 0.000 1.350 154 I CB 0.995 38.858 38.000 -0.229 0.000 1.409 154 I HN 0.081 nan 8.210 nan 0.000 0.507 155 E N 4.457 124.544 120.200 -0.187 0.000 2.340 155 E HA 0.069 4.412 4.350 -0.013 0.000 0.198 155 E C -0.699 175.522 176.600 -0.632 0.000 0.961 155 E CA 0.562 56.707 56.400 -0.425 0.000 0.905 155 E CB 0.534 30.044 29.700 -0.318 0.000 0.884 155 E HN 0.500 nan 8.360 nan 0.000 0.491 156 Y N -0.066 120.214 120.300 -0.034 0.000 2.545 156 Y HA 0.476 5.020 4.550 -0.011 0.000 0.348 156 Y C -0.517 175.392 175.900 0.015 0.000 1.002 156 Y CA -1.012 57.078 58.100 -0.017 0.000 1.039 156 Y CB 1.670 40.161 38.460 0.052 0.000 1.271 156 Y HN -0.209 nan 8.280 nan 0.000 0.467 157 L N 3.896 125.194 121.223 0.126 0.000 2.381 157 L HA 0.611 4.943 4.340 -0.013 0.000 0.274 157 L C -1.143 175.828 176.870 0.169 0.000 0.988 157 L CA -0.575 54.367 54.840 0.170 0.000 0.824 157 L CB 1.723 43.846 42.059 0.107 0.000 1.263 157 L HN 0.441 nan 8.230 nan 0.000 0.410 158 L N 2.071 123.417 121.223 0.205 0.000 2.341 158 L HA 0.836 5.169 4.340 -0.013 0.000 0.267 158 L C -0.270 176.609 176.870 0.013 0.000 1.009 158 L CA -0.443 54.383 54.840 -0.023 0.000 0.819 158 L CB 2.413 44.296 42.059 -0.293 0.000 1.323 158 L HN 0.569 nan 8.230 nan 0.000 0.425 159 T N 0.040 114.478 114.554 -0.193 0.000 3.128 159 T HA 0.307 4.650 4.350 -0.013 0.000 0.363 159 T C -1.730 172.708 174.700 -0.437 0.000 1.610 159 T CA -0.454 61.504 62.100 -0.237 0.000 1.126 159 T CB 0.671 69.398 68.868 -0.235 0.000 1.416 159 T HN 0.306 nan 8.240 nan 0.000 0.480 160 Y N 2.877 123.036 120.300 -0.234 0.000 2.691 160 Y HA 0.563 5.105 4.550 -0.014 0.000 0.338 160 Y C 1.065 176.892 175.900 -0.122 0.000 1.148 160 Y CA -0.382 57.619 58.100 -0.165 0.000 1.430 160 Y CB 0.399 38.779 38.460 -0.134 0.000 1.303 160 Y HN 0.805 nan 8.280 nan 0.000 0.499 161 A N 2.613 125.286 122.820 -0.245 0.000 2.498 161 A HA -0.006 4.307 4.320 -0.013 0.000 0.239 161 A C 0.280 177.866 177.584 0.003 0.000 1.068 161 A CA -0.440 51.402 52.037 -0.325 0.000 0.766 161 A CB 0.131 18.759 19.000 -0.621 0.000 1.003 161 A HN 0.656 nan 8.150 nan 0.000 0.497 162 D N 1.537 122.002 120.400 0.109 0.000 2.417 162 D HA -0.019 4.613 4.640 -0.013 0.000 0.250 162 D C 1.072 177.429 176.300 0.096 0.000 1.166 162 D CA 0.303 54.348 54.000 0.074 0.000 0.881 162 D CB 0.268 41.118 40.800 0.085 0.000 1.164 162 D HN 0.639 nan 8.370 nan 0.000 0.467 163 N N 2.740 121.447 118.700 0.011 0.000 2.247 163 N HA -0.196 4.536 4.740 -0.013 0.000 0.189 163 N C 1.216 176.938 175.510 0.353 0.000 1.009 163 N CA 0.939 54.061 53.050 0.119 0.000 0.872 163 N CB -0.019 38.503 38.487 0.058 0.000 0.980 163 N HN 0.530 nan 8.380 nan 0.000 0.436 164 F N -0.606 119.398 119.950 0.089 0.000 2.797 164 F HA 0.222 4.742 4.527 -0.011 0.000 0.302 164 F C 1.638 177.499 175.800 0.102 0.000 1.130 164 F CA -0.570 57.477 58.000 0.079 0.000 1.387 164 F CB 0.360 39.395 39.000 0.058 0.000 1.107 164 F HN 0.080 nan 8.300 nan 0.000 0.577 165 A N -0.316 122.701 122.820 0.328 0.000 2.628 165 A HA 0.274 4.586 4.320 -0.013 0.000 0.267 165 A C 1.488 179.311 177.584 0.398 0.000 1.159 165 A CA -0.258 51.962 52.037 0.305 0.000 0.972 165 A CB -0.419 18.746 19.000 0.274 0.000 1.211 165 A HN 0.305 nan 8.150 nan 0.000 0.576 166 I N 0.284 121.054 120.570 0.333 0.000 2.248 166 I HA -0.261 3.901 4.170 -0.013 0.000 0.248 166 I C 2.612 178.885 176.117 0.260 0.000 1.107 166 I CA 1.577 63.057 61.300 0.300 0.000 1.373 166 I CB -0.214 37.898 38.000 0.187 0.000 1.055 166 I HN 0.423 nan 8.210 nan 0.000 0.418 167 G N -0.031 108.893 108.800 0.207 0.000 2.422 167 G HA2 -0.329 3.623 3.960 -0.013 0.000 0.218 167 G HA3 -0.329 3.623 3.960 -0.013 0.000 0.218 167 G C 1.590 176.571 174.900 0.136 0.000 1.146 167 G CA 0.786 45.975 45.100 0.149 0.000 0.769 167 G HN 0.462 nan 8.290 nan 0.000 0.547 168 Y N 0.507 120.822 120.300 0.024 0.000 2.200 168 Y HA 0.042 4.584 4.550 -0.014 0.000 0.290 168 Y C 2.311 178.116 175.900 -0.159 0.000 1.137 168 Y CA 1.293 59.331 58.100 -0.103 0.000 1.163 168 Y CB -0.273 38.050 38.460 -0.228 0.000 0.988 168 Y HN 0.154 nan 8.280 nan 0.000 0.518 169 F N 0.865 120.758 119.950 -0.094 0.000 2.186 169 F HA -0.135 4.386 4.527 -0.011 0.000 0.299 169 F C 2.362 178.127 175.800 -0.059 0.000 1.090 169 F CA 1.694 59.528 58.000 -0.277 0.000 1.307 169 F CB -0.337 38.478 39.000 -0.308 0.000 1.019 169 F HN -0.081 nan 8.300 nan 0.000 0.489 170 K N 0.417 120.922 120.400 0.174 0.000 2.103 170 K HA -0.179 4.133 4.320 -0.013 0.000 0.207 170 K C 1.819 178.473 176.600 0.090 0.000 1.048 170 K CA 1.290 57.670 56.287 0.156 0.000 0.930 170 K CB -0.211 32.361 32.500 0.120 0.000 0.716 170 K HN 0.237 nan 8.250 nan 0.000 0.444 171 K N 0.410 120.806 120.400 -0.007 0.000 2.442 171 K HA -0.086 4.226 4.320 -0.013 0.000 0.198 171 K C 1.320 177.888 176.600 -0.054 0.000 1.042 171 K CA 0.715 56.977 56.287 -0.040 0.000 0.958 171 K CB 0.209 32.662 32.500 -0.078 0.000 0.766 171 K HN 0.119 nan 8.250 nan 0.000 0.474 172 Q N -0.622 119.145 119.800 -0.056 0.000 2.247 172 Q HA 0.117 4.449 4.340 -0.013 0.000 0.204 172 Q C 0.887 177.043 176.000 0.260 0.000 0.872 172 Q CA 0.374 56.214 55.803 0.062 0.000 0.951 172 Q CB 1.194 29.913 28.738 -0.032 0.000 1.099 172 Q HN 0.476 nan 8.270 nan 0.000 0.501 173 G N 0.532 109.468 108.800 0.228 0.000 2.157 173 G HA2 -0.251 3.701 3.960 -0.013 0.000 0.239 173 G HA3 -0.251 3.701 3.960 -0.013 0.000 0.239 173 G C -0.198 174.794 174.900 0.154 0.000 0.982 173 G CA -0.357 44.846 45.100 0.171 0.000 0.650 173 G HN 0.235 nan 8.290 nan 0.000 0.527 174 F N 0.741 120.754 119.950 0.106 0.000 2.371 174 F HA 0.725 5.243 4.527 -0.014 0.000 0.329 174 F C 0.915 176.759 175.800 0.073 0.000 1.107 174 F CA 0.372 58.436 58.000 0.107 0.000 1.137 174 F CB 1.844 40.940 39.000 0.159 0.000 1.214 174 F HN 0.069 nan 8.300 nan 0.000 0.536 175 T N 0.496 115.173 114.554 0.206 0.000 2.896 175 T HA 0.322 4.664 4.350 -0.013 0.000 0.297 175 T C 0.436 175.170 174.700 0.056 0.000 1.108 175 T CA -0.759 61.406 62.100 0.109 0.000 1.004 175 T CB 1.479 70.384 68.868 0.063 0.000 1.159 175 T HN 0.661 nan 8.240 nan 0.000 0.499 176 K N 0.715 121.120 120.400 0.007 0.000 2.418 176 K HA 0.128 4.440 4.320 -0.013 0.000 0.195 176 K C -0.122 176.378 176.600 -0.167 0.000 1.035 176 K CA 0.302 56.553 56.287 -0.060 0.000 1.003 176 K CB 0.192 32.662 32.500 -0.051 0.000 0.793 176 K HN 0.457 nan 8.250 nan 0.000 0.494 177 E N 1.418 121.547 120.200 -0.118 0.000 2.316 177 E HA 0.046 4.389 4.350 -0.013 0.000 0.275 177 E C -0.622 175.924 176.600 -0.090 0.000 1.029 177 E CA 0.029 56.331 56.400 -0.163 0.000 0.871 177 E CB 0.391 30.049 29.700 -0.070 0.000 1.022 177 E HN 0.057 nan 8.360 nan 0.000 0.418 178 H N 3.115 122.177 119.070 -0.015 0.000 2.690 178 H HA 0.280 4.828 4.556 -0.013 0.000 0.314 178 H C 0.597 175.911 175.328 -0.023 0.000 1.069 178 H CA 0.101 56.144 56.048 -0.008 0.000 1.436 178 H CB 0.930 30.746 29.762 0.091 0.000 1.462 178 H HN 0.511 nan 8.280 nan 0.000 0.511 179 R N 1.657 122.189 120.500 0.054 0.000 2.383 179 R HA 0.134 4.467 4.340 -0.013 0.000 0.205 179 R C 0.640 176.875 176.300 -0.109 0.000 0.875 179 R CA -0.020 56.072 56.100 -0.013 0.000 1.039 179 R CB 0.580 30.882 30.300 0.004 0.000 1.267 179 R HN 0.514 nan 8.270 nan 0.000 0.635 180 M N 2.002 121.420 119.600 -0.303 0.000 2.242 180 M HA 0.400 4.872 4.480 -0.013 0.000 0.344 180 M C -2.364 173.808 176.300 -0.213 0.000 1.140 180 M CA -1.849 53.158 55.300 -0.487 0.000 1.160 180 M CB 0.255 32.146 32.600 -1.183 0.000 1.491 180 M HN -0.346 nan 8.290 nan 0.000 0.459 181 P HA -0.030 nan 4.420 nan 0.000 0.260 181 P C -0.475 176.662 177.300 -0.271 0.000 1.172 181 P CA 0.392 63.394 63.100 -0.164 0.000 0.760 181 P CB 0.427 32.052 31.700 -0.126 0.000 0.773 182 Q N 2.462 122.042 119.800 -0.368 0.000 2.230 182 Q HA -0.164 4.168 4.340 -0.013 0.000 0.202 182 Q C 1.818 177.230 176.000 -0.979 0.000 0.963 182 Q CA 0.872 56.151 55.803 -0.873 0.000 0.866 182 Q CB -0.089 28.207 28.738 -0.737 0.000 0.931 182 Q HN 0.591 nan 8.270 nan 0.000 0.452 183 E N 1.132 121.029 120.200 -0.504 0.000 2.265 183 E HA -0.197 4.145 4.350 -0.013 0.000 0.196 183 E C 1.245 177.702 176.600 -0.238 0.000 0.996 183 E CA 0.840 57.034 56.400 -0.343 0.000 0.832 183 E CB -0.020 29.568 29.700 -0.188 0.000 0.756 183 E HN 0.117 nan 8.360 nan 0.000 0.491 184 K N 0.802 121.034 120.400 -0.279 0.000 2.057 184 K HA -0.111 4.201 4.320 -0.013 0.000 0.207 184 K C 2.042 178.604 176.600 -0.064 0.000 1.049 184 K CA 1.714 57.919 56.287 -0.137 0.000 0.931 184 K CB -0.435 32.001 32.500 -0.107 0.000 0.714 184 K HN 0.588 nan 8.250 nan 0.000 0.440 185 W N 0.621 121.773 121.300 -0.247 0.000 2.842 185 W HA 0.292 4.946 4.660 -0.011 0.000 0.267 185 W C 0.214 176.735 176.519 0.003 0.000 1.219 185 W CA -0.738 56.456 57.345 -0.252 0.000 1.458 185 W CB -0.324 28.705 29.460 -0.718 0.000 1.006 185 W HN -0.229 nan 8.180 nan 0.000 0.603 186 K N 1.982 122.137 120.400 -0.409 0.000 2.453 186 K HA 0.223 4.536 4.320 -0.013 0.000 0.280 186 K C 1.149 177.643 176.600 -0.177 0.000 1.045 186 K CA 2.079 58.149 56.287 -0.362 0.000 1.059 186 K CB 0.006 32.113 32.500 -0.655 0.000 0.901 186 K HN 0.376 nan 8.250 nan 0.000 0.475 187 G N 3.002 111.734 108.800 -0.113 0.000 2.176 187 G HA2 -0.309 3.644 3.960 -0.013 0.000 0.253 187 G HA3 -0.309 3.644 3.960 -0.013 0.000 0.253 187 G C 0.423 175.087 174.900 -0.394 0.000 0.979 187 G CA 0.549 45.484 45.100 -0.275 0.000 0.641 187 G HN 0.666 nan 8.290 nan 0.000 0.530 188 Y N 0.362 120.684 120.300 0.036 0.000 2.594 188 Y HA 0.413 4.961 4.550 -0.004 0.000 0.283 188 Y C 2.013 177.966 175.900 0.088 0.000 1.140 188 Y CA 0.233 58.331 58.100 -0.004 0.000 1.261 188 Y CB 0.228 38.544 38.460 -0.239 0.000 1.358 188 Y HN 0.450 nan 8.280 nan 0.000 0.513 189 I N 0.140 120.885 120.570 0.293 0.000 2.519 189 I HA 0.367 4.529 4.170 -0.013 0.000 0.287 189 I C -0.608 175.610 176.117 0.169 0.000 1.047 189 I CA -1.136 60.318 61.300 0.256 0.000 1.381 189 I CB 0.961 39.091 38.000 0.217 0.000 1.417 189 I HN -0.171 nan 8.210 nan 0.000 0.540 190 K N 3.606 124.056 120.400 0.084 0.000 2.326 190 K HA 0.231 4.543 4.320 -0.013 0.000 0.275 190 K C -0.991 175.447 176.600 -0.271 0.000 1.018 190 K CA -0.072 56.192 56.287 -0.038 0.000 0.962 190 K CB 0.353 32.846 32.500 -0.010 0.000 0.953 190 K HN 0.511 nan 8.250 nan 0.000 0.475 191 D N 2.024 122.208 120.400 -0.361 0.000 2.317 191 D HA 0.129 4.761 4.640 -0.013 0.000 0.234 191 D C -0.682 175.271 176.300 -0.579 0.000 1.112 191 D CA -0.155 53.324 54.000 -0.870 0.000 0.840 191 D CB 0.355 40.821 40.800 -0.556 0.000 1.078 191 D HN 0.345 nan 8.370 nan 0.000 0.486 192 Y N 1.131 121.013 120.300 -0.697 0.000 2.327 192 Y HA 0.045 4.588 4.550 -0.013 0.000 0.336 192 Y C 1.540 177.269 175.900 -0.284 0.000 1.035 192 Y CA -0.918 56.994 58.100 -0.314 0.000 1.165 192 Y CB 1.420 39.813 38.460 -0.111 0.000 1.181 192 Y HN 0.383 nan 8.280 nan 0.000 0.494 193 D N 3.282 123.658 120.400 -0.041 0.000 2.242 193 D HA -0.206 4.427 4.640 -0.013 0.000 0.193 193 D C 1.967 178.240 176.300 -0.045 0.000 1.005 193 D CA 2.125 56.083 54.000 -0.069 0.000 0.856 193 D CB -0.178 40.574 40.800 -0.081 0.000 1.001 193 D HN 0.801 nan 8.370 nan 0.000 0.452 194 G N -1.041 107.724 108.800 -0.059 0.000 3.374 194 G HA2 0.410 4.362 3.960 -0.013 0.000 0.252 194 G HA3 0.410 4.362 3.960 -0.013 0.000 0.252 194 G C 0.196 175.075 174.900 -0.035 0.000 1.326 194 G CA 0.216 45.269 45.100 -0.078 0.000 1.133 194 G HN 0.388 nan 8.290 nan 0.000 0.528 195 G N -0.992 107.845 108.800 0.062 0.000 2.498 195 G HA2 0.559 4.511 3.960 -0.013 0.000 0.312 195 G HA3 0.559 4.511 3.960 -0.013 0.000 0.312 195 G C -0.947 174.087 174.900 0.222 0.000 1.230 195 G CA -0.441 44.750 45.100 0.151 0.000 0.968 195 G HN 0.059 nan 8.290 nan 0.000 0.481 196 T N 1.162 115.807 114.554 0.150 0.000 2.792 196 T HA 0.333 4.676 4.350 -0.013 0.000 0.280 196 T C -0.201 174.442 174.700 -0.096 0.000 0.990 196 T CA -0.387 61.768 62.100 0.092 0.000 0.960 196 T CB 1.646 70.536 68.868 0.037 0.000 0.939 196 T HN 0.426 nan 8.240 nan 0.000 0.439 197 L N 4.705 125.771 121.223 -0.263 0.000 2.513 197 L HA 0.348 4.681 4.340 -0.013 0.000 0.272 197 L C -0.469 176.201 176.870 -0.333 0.000 1.187 197 L CA 1.017 55.450 54.840 -0.678 0.000 0.895 197 L CB -0.424 41.203 42.059 -0.720 0.000 1.147 197 L HN 0.648 nan 8.230 nan 0.000 0.483 198 M N 5.304 124.701 119.600 -0.339 0.000 2.550 198 M HA 0.496 4.968 4.480 -0.013 0.000 0.292 198 M C -0.876 175.426 176.300 0.003 0.000 1.221 198 M CA -0.634 54.601 55.300 -0.109 0.000 0.873 198 M CB 2.534 35.082 32.600 -0.088 0.000 1.727 198 M HN 0.673 nan 8.290 nan 0.000 0.459 199 E N 0.514 120.770 120.200 0.093 0.000 2.367 199 E HA 0.696 5.038 4.350 -0.013 0.000 0.273 199 E C -1.841 174.682 176.600 -0.129 0.000 0.903 199 E CA -0.946 55.463 56.400 0.016 0.000 0.764 199 E CB 2.594 32.243 29.700 -0.085 0.000 1.252 199 E HN 0.699 nan 8.360 nan 0.000 0.446 200 C N 2.720 121.784 119.300 -0.394 0.000 2.481 200 C HA 0.491 4.943 4.460 -0.013 0.000 0.324 200 C C -1.380 173.462 174.990 -0.246 0.000 1.170 200 C CA -0.554 58.120 59.018 -0.574 0.000 1.361 200 C CB 0.367 27.162 27.740 -1.575 0.000 1.977 200 C HN 0.808 nan 8.230 nan 0.000 0.459 201 Y N 6.848 126.974 120.300 -0.291 0.000 2.316 201 Y HA 0.596 5.138 4.550 -0.014 0.000 0.331 201 Y C 0.040 175.617 175.900 -0.539 0.000 1.083 201 Y CA -0.783 57.048 58.100 -0.449 0.000 1.206 201 Y CB 0.487 38.708 38.460 -0.399 0.000 1.195 201 Y HN 0.562 nan 8.280 nan 0.000 0.497 202 I N 7.252 127.108 120.570 -1.189 0.000 2.322 202 I HA 0.052 4.214 4.170 -0.013 0.000 0.292 202 I C -0.121 175.286 176.117 -1.184 0.000 1.060 202 I CA -0.351 60.401 61.300 -0.913 0.000 1.309 202 I CB -0.142 37.449 38.000 -0.681 0.000 1.415 202 I HN 0.683 nan 8.210 nan 0.000 0.492 203 H N 8.574 127.376 119.070 -0.446 0.000 2.975 203 H HA 0.058 4.607 4.556 -0.012 0.000 0.303 203 H C -1.124 174.004 175.328 -0.333 0.000 1.023 203 H CA -0.758 55.067 56.048 -0.372 0.000 1.473 203 H CB 0.466 30.126 29.762 -0.169 0.000 1.498 203 H HN 0.423 nan 8.280 nan 0.000 0.549 204 P HA -0.248 nan 4.420 nan 0.000 0.216 204 P C 0.138 177.015 177.300 -0.704 0.000 1.157 204 P CA 1.822 64.524 63.100 -0.664 0.000 0.880 204 P CB 0.213 31.343 31.700 -0.950 0.000 0.791 205 Y N -0.830 119.457 120.300 -0.021 0.000 2.641 205 Y HA 0.211 4.754 4.550 -0.012 0.000 0.248 205 Y C 1.242 177.096 175.900 -0.076 0.000 1.170 205 Y CA -0.969 57.109 58.100 -0.037 0.000 1.201 205 Y CB 0.353 38.796 38.460 -0.028 0.000 1.232 205 Y HN -0.210 nan 8.280 nan 0.000 0.537 206 V N -1.896 117.980 119.914 -0.064 0.000 2.953 206 V HA 0.295 4.407 4.120 -0.013 0.000 0.304 206 V C -0.200 175.759 176.094 -0.224 0.000 1.073 206 V CA -0.720 61.458 62.300 -0.203 0.000 1.064 206 V CB 1.645 33.216 31.823 -0.419 0.000 1.047 206 V HN 0.069 nan 8.190 nan 0.000 0.478 207 D N 1.372 121.654 120.400 -0.198 0.000 2.428 207 D HA 0.302 4.935 4.640 -0.013 0.000 0.221 207 D C 0.257 176.473 176.300 -0.140 0.000 1.123 207 D CA -0.064 53.872 54.000 -0.106 0.000 0.869 207 D CB 0.433 41.203 40.800 -0.052 0.000 1.032 207 D HN 0.613 nan 8.370 nan 0.000 0.506 208 Y N 1.799 122.079 120.300 -0.033 0.000 2.516 208 Y HA 0.159 4.701 4.550 -0.013 0.000 0.291 208 Y C 1.942 177.823 175.900 -0.032 0.000 1.131 208 Y CA 0.772 58.851 58.100 -0.034 0.000 1.281 208 Y CB 0.815 39.243 38.460 -0.053 0.000 1.013 208 Y HN 0.543 nan 8.280 nan 0.000 0.554 209 G N -0.606 108.253 108.800 0.098 0.000 3.311 209 G HA2 0.125 4.077 3.960 -0.013 0.000 0.130 209 G HA3 0.125 4.077 3.960 -0.013 0.000 0.130 209 G C -0.310 174.605 174.900 0.026 0.000 1.323 209 G CA -0.400 44.726 45.100 0.044 0.000 1.262 209 G HN 0.129 nan 8.290 nan 0.000 0.678 210 R N 0.000 120.511 120.500 0.019 0.000 2.786 210 R HA 0.000 4.332 4.340 -0.013 0.000 0.208 210 R CA 0.000 56.111 56.100 0.019 0.000 0.921 210 R CB 0.000 30.310 30.300 0.016 0.000 0.687 210 R HN 0.000 nan 8.270 nan 0.000 0.535