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 2xb9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKILVIQGPN LNMLGHRDPR LYGMVTLDQI HEIMQTFVKQ GNLDVELEFF DATA SEQUENCE QTNFEGEIID KIQESVGSDY EGIIINPGAF SHTSIAIADA IMLAGKPVIE DATA SEQUENCE VHLTNIQARE EFRKNSYTGA ACGGVIMGFG PLGYNMALMA MVNILAEMKA DATA SEQUENCE FQEAQKNN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 K N 4.343 124.712 120.400 -0.051 0.000 2.253 2 K HA 0.649 4.969 4.320 -0.000 0.000 0.277 2 K C -1.331 175.298 176.600 0.048 0.000 1.053 2 K CA -0.316 55.930 56.287 -0.068 0.000 0.892 2 K CB 0.762 33.115 32.500 -0.244 0.000 1.102 2 K HN 0.530 nan 8.250 nan 0.000 0.469 3 I N 5.120 125.720 120.570 0.049 0.000 2.404 3 I HA 0.296 4.465 4.170 -0.000 0.000 0.293 3 I C -0.705 175.449 176.117 0.061 0.000 0.992 3 I CA -1.252 60.089 61.300 0.068 0.000 1.149 3 I CB 1.051 39.056 38.000 0.008 0.000 1.315 3 I HN 0.538 nan 8.210 nan 0.000 0.446 4 L N 8.015 129.274 121.223 0.060 0.000 2.292 4 L HA 0.536 4.876 4.340 -0.000 0.000 0.284 4 L C -0.546 176.274 176.870 -0.084 0.000 1.065 4 L CA -0.128 54.661 54.840 -0.085 0.000 0.806 4 L CB 1.393 43.220 42.059 -0.387 0.000 1.175 4 L HN 0.300 nan 8.230 nan 0.000 0.431 5 V N 6.914 126.769 119.914 -0.098 0.000 2.378 5 V HA 0.451 4.570 4.120 -0.000 0.000 0.288 5 V C 0.025 176.194 176.094 0.125 0.000 1.016 5 V CA -0.458 61.853 62.300 0.019 0.000 0.840 5 V CB 1.259 33.098 31.823 0.025 0.000 0.994 5 V HN 0.579 nan 8.190 nan 0.000 0.431 6 I N 4.859 125.518 120.570 0.148 0.000 2.354 6 I HA 0.462 4.632 4.170 -0.000 0.000 0.292 6 I C -0.392 175.820 176.117 0.158 0.000 0.989 6 I CA -0.506 60.905 61.300 0.185 0.000 1.188 6 I CB 1.725 39.829 38.000 0.174 0.000 1.342 6 I HN 0.493 nan 8.210 nan 0.000 0.457 7 Q N 4.969 124.838 119.800 0.116 0.000 2.331 7 Q HA 0.457 4.797 4.340 -0.000 0.000 0.267 7 Q C 0.117 176.113 176.000 -0.006 0.000 1.006 7 Q CA -0.443 55.410 55.803 0.084 0.000 0.818 7 Q CB 2.743 31.542 28.738 0.102 0.000 1.276 7 Q HN 0.847 nan 8.270 nan 0.000 0.450 8 G N 2.689 111.478 108.800 -0.019 0.000 2.510 8 G HA2 0.426 4.386 3.960 -0.000 0.000 0.280 8 G HA3 0.426 4.386 3.960 -0.000 0.000 0.280 8 G C -2.356 172.443 174.900 -0.168 0.000 1.386 8 G CA -1.053 43.997 45.100 -0.084 0.000 1.047 8 G HN 0.349 nan 8.290 nan 0.000 0.527 9 P HA -0.004 nan 4.420 nan 0.000 0.267 9 P C -0.152 177.016 177.300 -0.220 0.000 1.200 9 P CA 0.222 63.132 63.100 -0.316 0.000 0.772 9 P CB 0.541 31.878 31.700 -0.604 0.000 0.855 10 N N -0.196 118.409 118.700 -0.158 0.000 2.900 10 N HA -0.192 4.548 4.740 -0.000 0.000 0.240 10 N C 0.959 176.383 175.510 -0.145 0.000 0.953 10 N CA 0.941 53.910 53.050 -0.135 0.000 0.950 10 N CB -1.750 36.655 38.487 -0.135 0.000 1.102 10 N HN 0.414 nan 8.380 nan 0.000 0.593 11 L N 1.396 122.538 121.223 -0.134 0.000 2.395 11 L HA -0.039 4.300 4.340 -0.000 0.000 0.218 11 L C 2.021 178.816 176.870 -0.126 0.000 1.130 11 L CA 1.068 55.829 54.840 -0.132 0.000 0.826 11 L CB -0.257 41.753 42.059 -0.083 0.000 0.941 11 L HN 0.305 nan 8.230 nan 0.000 0.451 12 N N -0.455 118.186 118.700 -0.099 0.000 2.459 12 N HA -0.165 4.575 4.740 -0.000 0.000 0.181 12 N C 1.322 176.824 175.510 -0.015 0.000 1.046 12 N CA 1.044 54.053 53.050 -0.068 0.000 0.904 12 N CB -0.136 38.319 38.487 -0.052 0.000 0.964 12 N HN 0.261 nan 8.380 nan 0.000 0.444 13 M N 0.020 119.597 119.600 -0.038 0.000 2.428 13 M HA 0.240 4.719 4.480 -0.000 0.000 0.239 13 M C 0.296 176.590 176.300 -0.011 0.000 1.121 13 M CA -0.678 54.632 55.300 0.016 0.000 1.019 13 M CB -0.737 31.838 32.600 -0.042 0.000 1.485 13 M HN 0.101 nan 8.290 nan 0.000 0.484 14 L N 1.083 122.239 121.223 -0.112 0.000 2.482 14 L HA 0.404 4.744 4.340 -0.000 0.000 0.273 14 L C 1.408 178.163 176.870 -0.192 0.000 1.228 14 L CA 1.750 56.473 54.840 -0.195 0.000 0.827 14 L CB 0.186 42.118 42.059 -0.211 0.000 1.099 14 L HN 0.654 nan 8.230 nan 0.000 0.494 15 G N 1.508 110.203 108.800 -0.174 0.000 2.609 15 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.235 15 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.235 15 G C 1.286 176.056 174.900 -0.218 0.000 1.177 15 G CA 0.617 45.584 45.100 -0.221 0.000 0.707 15 G HN 0.802 nan 8.290 nan 0.000 0.513 16 H N 1.258 120.295 119.070 -0.055 0.000 2.495 16 H HA 0.130 4.686 4.556 -0.000 0.000 0.287 16 H C 1.293 176.607 175.328 -0.023 0.000 1.033 16 H CA 1.520 57.544 56.048 -0.040 0.000 1.307 16 H CB 0.266 29.998 29.762 -0.050 0.000 1.401 16 H HN 0.522 nan 8.280 nan 0.000 0.555 17 R N 0.570 121.113 120.500 0.071 0.000 2.535 17 R HA 0.138 4.477 4.340 -0.000 0.000 0.274 17 R C -1.351 175.009 176.300 0.100 0.000 1.090 17 R CA -0.745 55.394 56.100 0.065 0.000 0.930 17 R CB 1.808 32.136 30.300 0.048 0.000 1.223 17 R HN -0.033 nan 8.270 nan 0.000 0.441 18 D N 2.040 122.508 120.400 0.114 0.000 3.241 18 D HA -0.060 4.579 4.640 -0.000 0.000 0.248 18 D C -1.883 174.520 176.300 0.172 0.000 1.093 18 D CA 0.043 54.136 54.000 0.155 0.000 0.940 18 D CB 0.045 40.978 40.800 0.221 0.000 0.980 18 D HN 0.389 nan 8.370 nan 0.000 0.421 19 P HA -0.112 nan 4.420 nan 0.000 0.227 19 P C 1.435 178.746 177.300 0.019 0.000 1.145 19 P CA 0.821 63.957 63.100 0.060 0.000 0.769 19 P CB 0.146 31.865 31.700 0.033 0.000 0.769 20 R N -0.906 119.589 120.500 -0.007 0.000 2.062 20 R HA 0.049 4.389 4.340 -0.000 0.000 0.226 20 R C 2.026 178.241 176.300 -0.141 0.000 1.125 20 R CA 1.101 57.164 56.100 -0.061 0.000 0.966 20 R CB -0.562 29.703 30.300 -0.057 0.000 0.861 20 R HN 0.182 nan 8.270 nan 0.000 0.433 21 L N -1.510 119.544 121.223 -0.282 0.000 2.249 21 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 21 L C 1.183 177.767 176.870 -0.477 0.000 1.090 21 L CA 0.793 55.304 54.840 -0.548 0.000 0.802 21 L CB 0.117 41.525 42.059 -1.086 0.000 0.947 21 L HN 0.223 nan 8.230 nan 0.000 0.453 22 Y N -1.022 119.275 120.300 -0.005 0.000 2.483 22 Y HA 0.447 4.997 4.550 -0.000 0.000 0.258 22 Y C 1.520 177.414 175.900 -0.010 0.000 1.083 22 Y CA 0.099 58.198 58.100 -0.002 0.000 1.283 22 Y CB -0.103 38.355 38.460 -0.003 0.000 1.178 22 Y HN 0.114 nan 8.280 nan 0.000 0.515 23 G N 0.967 109.835 108.800 0.112 0.000 2.593 23 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.237 23 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.237 23 G C 0.083 175.007 174.900 0.040 0.000 1.312 23 G CA 0.001 45.135 45.100 0.056 0.000 0.896 23 G HN -0.018 nan 8.290 nan 0.000 0.574 24 M N 0.572 120.176 119.600 0.006 0.000 2.869 24 M HA 0.395 4.875 4.480 -0.000 0.000 0.353 24 M C 0.093 176.354 176.300 -0.065 0.000 1.224 24 M CA 0.003 55.287 55.300 -0.027 0.000 0.917 24 M CB 0.196 32.784 32.600 -0.020 0.000 1.322 24 M HN 0.321 nan 8.290 nan 0.000 0.516 25 V N 0.899 120.770 119.914 -0.072 0.000 2.448 25 V HA 0.416 4.536 4.120 -0.000 0.000 0.295 25 V C 0.724 176.715 176.094 -0.172 0.000 1.025 25 V CA -0.756 61.481 62.300 -0.104 0.000 0.859 25 V CB 1.732 33.516 31.823 -0.065 0.000 0.988 25 V HN 0.568 nan 8.190 nan 0.000 0.431 26 T N 2.027 116.444 114.554 -0.229 0.000 2.788 26 T HA 0.303 4.653 4.350 -0.000 0.000 0.287 26 T C 1.046 175.574 174.700 -0.287 0.000 1.007 26 T CA -0.354 61.568 62.100 -0.296 0.000 1.005 26 T CB 0.933 69.619 68.868 -0.303 0.000 1.012 26 T HN 0.317 nan 8.240 nan 0.000 0.530 27 L N 0.678 121.714 121.223 -0.312 0.000 2.017 27 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 27 L C 2.177 178.651 176.870 -0.661 0.000 1.073 27 L CA 1.908 56.467 54.840 -0.467 0.000 0.745 27 L CB -1.073 40.749 42.059 -0.395 0.000 0.894 27 L HN 0.719 nan 8.230 nan 0.000 0.432 28 D N -0.833 119.307 120.400 -0.433 0.000 2.123 28 D HA -0.243 4.397 4.640 -0.000 0.000 0.196 28 D C 2.152 178.275 176.300 -0.295 0.000 0.992 28 D CA 1.310 55.103 54.000 -0.345 0.000 0.833 28 D CB -0.106 40.589 40.800 -0.175 0.000 0.954 28 D HN 0.528 nan 8.370 nan 0.000 0.455 29 Q N -0.059 119.594 119.800 -0.245 0.000 2.135 29 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 29 Q C 2.451 178.339 176.000 -0.188 0.000 0.981 29 Q CA 0.748 56.445 55.803 -0.178 0.000 0.856 29 Q CB -0.014 28.639 28.738 -0.142 0.000 0.902 29 Q HN 0.385 nan 8.270 nan 0.000 0.425 30 I N -0.510 119.887 120.570 -0.289 0.000 2.252 30 I HA -0.264 3.905 4.170 -0.000 0.000 0.245 30 I C 1.838 177.828 176.117 -0.212 0.000 1.102 30 I CA 1.236 62.369 61.300 -0.278 0.000 1.385 30 I CB -0.312 37.417 38.000 -0.453 0.000 1.064 30 I HN 0.295 nan 8.210 nan 0.000 0.414 31 H N 0.537 119.356 119.070 -0.417 0.000 2.423 31 H HA -0.156 4.399 4.556 -0.000 0.000 0.297 31 H C 2.111 177.252 175.328 -0.312 0.000 1.075 31 H CA 1.270 56.929 56.048 -0.649 0.000 1.342 31 H CB 0.112 29.058 29.762 -1.360 0.000 1.395 31 H HN 0.515 nan 8.280 nan 0.000 0.530 32 E N 1.028 121.177 120.200 -0.084 0.000 2.230 32 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 32 E C 1.863 178.491 176.600 0.047 0.000 0.987 32 E CA 0.565 56.965 56.400 -0.001 0.000 0.841 32 E CB -0.155 29.535 29.700 -0.018 0.000 0.783 32 E HN 0.455 nan 8.360 nan 0.000 0.481 33 I N 1.114 121.699 120.570 0.026 0.000 2.361 33 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 33 I C 2.565 178.761 176.117 0.131 0.000 1.133 33 I CA 1.292 62.632 61.300 0.067 0.000 1.413 33 I CB -0.183 37.838 38.000 0.034 0.000 1.073 33 I HN 0.183 nan 8.210 nan 0.000 0.424 34 M N -0.673 119.013 119.600 0.143 0.000 2.319 34 M HA -0.160 4.320 4.480 -0.000 0.000 0.265 34 M C 2.249 178.714 176.300 0.274 0.000 1.068 34 M CA 1.247 56.677 55.300 0.218 0.000 1.118 34 M CB -0.263 32.513 32.600 0.293 0.000 1.395 34 M HN 0.243 nan 8.290 nan 0.000 0.435 35 Q N -0.192 119.752 119.800 0.241 0.000 2.020 35 Q HA -0.093 4.247 4.340 -0.000 0.000 0.198 35 Q C 2.104 178.204 176.000 0.166 0.000 0.974 35 Q CA 1.831 57.757 55.803 0.204 0.000 0.829 35 Q CB -0.788 28.052 28.738 0.171 0.000 0.894 35 Q HN 0.460 nan 8.270 nan 0.000 0.433 36 T N 1.717 116.360 114.554 0.149 0.000 2.665 36 T HA -0.189 4.160 4.350 -0.000 0.000 0.268 36 T C 1.552 176.341 174.700 0.148 0.000 1.035 36 T CA 1.516 63.689 62.100 0.122 0.000 1.151 36 T CB -0.550 68.384 68.868 0.110 0.000 0.862 36 T HN 0.228 nan 8.240 nan 0.000 0.438 37 F N 1.500 121.482 119.950 0.054 0.000 2.091 37 F HA -0.177 4.349 4.527 -0.000 0.000 0.299 37 F C 2.300 178.126 175.800 0.043 0.000 1.103 37 F CA 1.078 59.107 58.000 0.048 0.000 1.228 37 F CB -0.526 38.511 39.000 0.060 0.000 0.984 37 F HN -0.078 nan 8.300 nan 0.000 0.477 38 V N 0.348 120.383 119.914 0.202 0.000 2.307 38 V HA -0.298 3.821 4.120 -0.000 0.000 0.245 38 V C 2.315 178.410 176.094 0.001 0.000 1.045 38 V CA 2.314 64.668 62.300 0.091 0.000 1.024 38 V CB -0.614 31.291 31.823 0.137 0.000 0.651 38 V HN 0.261 nan 8.190 nan 0.000 0.449 39 K N -0.489 119.927 120.400 0.027 0.000 2.057 39 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 39 K C 2.265 178.846 176.600 -0.032 0.000 1.049 39 K CA 1.580 57.870 56.287 0.004 0.000 0.931 39 K CB -0.197 32.318 32.500 0.025 0.000 0.714 39 K HN 0.332 nan 8.250 nan 0.000 0.440 40 Q N 0.290 120.060 119.800 -0.051 0.000 1.993 40 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 40 Q C 1.995 177.915 176.000 -0.134 0.000 0.984 40 Q CA 2.092 57.845 55.803 -0.083 0.000 0.837 40 Q CB -0.596 28.090 28.738 -0.087 0.000 0.902 40 Q HN 0.404 nan 8.270 nan 0.000 0.423 41 G N -0.218 108.437 108.800 -0.243 0.000 2.653 41 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.212 41 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.212 41 G C 0.187 175.006 174.900 -0.136 0.000 1.138 41 G CA 0.697 45.650 45.100 -0.245 0.000 0.782 41 G HN 0.546 nan 8.290 nan 0.000 0.535 42 N N -1.229 117.414 118.700 -0.094 0.000 2.741 42 N HA -0.133 4.607 4.740 -0.000 0.000 0.250 42 N C 0.164 175.649 175.510 -0.040 0.000 1.115 42 N CA 0.583 53.601 53.050 -0.053 0.000 0.724 42 N CB -1.362 37.098 38.487 -0.044 0.000 1.090 42 N HN 0.359 nan 8.380 nan 0.000 0.558 43 L N 0.534 121.731 121.223 -0.042 0.000 2.397 43 L HA 0.138 4.478 4.340 -0.000 0.000 0.271 43 L C 1.041 177.910 176.870 -0.002 0.000 1.148 43 L CA -0.206 54.623 54.840 -0.018 0.000 0.825 43 L CB 0.449 42.506 42.059 -0.003 0.000 1.117 43 L HN -0.035 nan 8.230 nan 0.000 0.456 44 D N 2.832 123.233 120.400 0.001 0.000 2.558 44 D HA 0.304 4.944 4.640 -0.000 0.000 0.221 44 D C -0.989 175.314 176.300 0.005 0.000 1.143 44 D CA 0.057 54.057 54.000 0.000 0.000 1.010 44 D CB 0.221 41.019 40.800 -0.003 0.000 1.068 44 D HN 0.077 nan 8.370 nan 0.000 0.511 45 V N 2.627 122.547 119.914 0.011 0.000 2.638 45 V HA 0.374 4.494 4.120 -0.000 0.000 0.306 45 V C -0.307 175.789 176.094 0.003 0.000 1.052 45 V CA -0.963 61.345 62.300 0.013 0.000 0.885 45 V CB 2.119 33.967 31.823 0.040 0.000 0.999 45 V HN 0.291 nan 8.190 nan 0.000 0.424 46 E N 4.084 124.272 120.200 -0.021 0.000 2.191 46 E HA 0.562 4.911 4.350 -0.000 0.000 0.263 46 E C -1.544 175.008 176.600 -0.079 0.000 0.881 46 E CA -0.595 55.782 56.400 -0.039 0.000 0.757 46 E CB 1.604 31.274 29.700 -0.050 0.000 1.147 46 E HN 0.586 nan 8.360 nan 0.000 0.414 47 L N 3.663 124.808 121.223 -0.130 0.000 2.292 47 L HA 0.399 4.739 4.340 -0.000 0.000 0.284 47 L C 0.248 176.872 176.870 -0.410 0.000 1.065 47 L CA -0.286 54.355 54.840 -0.332 0.000 0.806 47 L CB 1.280 43.033 42.059 -0.509 0.000 1.175 47 L HN 0.537 nan 8.230 nan 0.000 0.431 48 E N 2.567 122.540 120.200 -0.377 0.000 2.183 48 E HA 0.470 4.820 4.350 -0.000 0.000 0.271 48 E C -1.582 174.745 176.600 -0.454 0.000 0.919 48 E CA -0.688 55.550 56.400 -0.271 0.000 0.781 48 E CB 1.300 31.030 29.700 0.050 0.000 1.140 48 E HN 0.271 nan 8.360 nan 0.000 0.402 49 F N 3.598 123.537 119.950 -0.019 0.000 2.450 49 F HA 0.534 5.061 4.527 -0.000 0.000 0.332 49 F C -0.475 175.400 175.800 0.124 0.000 1.093 49 F CA -0.781 57.157 58.000 -0.103 0.000 1.003 49 F CB 1.250 40.017 39.000 -0.388 0.000 1.151 49 F HN 0.355 nan 8.300 nan 0.000 0.474 50 F N 3.538 123.571 119.950 0.138 0.000 2.588 50 F HA 0.421 4.948 4.527 -0.000 0.000 0.318 50 F C -1.446 174.433 175.800 0.132 0.000 1.155 50 F CA -0.492 57.575 58.000 0.111 0.000 0.967 50 F CB 1.495 40.523 39.000 0.048 0.000 1.236 50 F HN 0.395 nan 8.300 nan 0.000 0.455 51 Q N 4.376 123.844 119.800 -0.554 0.000 2.356 51 Q HA 0.553 4.892 4.340 -0.000 0.000 0.270 51 Q C -1.690 173.920 176.000 -0.650 0.000 1.058 51 Q CA -0.254 55.283 55.803 -0.443 0.000 0.802 51 Q CB 2.439 31.093 28.738 -0.140 0.000 1.303 51 Q HN 0.902 nan 8.270 nan 0.000 0.444 52 T N 2.081 116.380 114.554 -0.425 0.000 2.889 52 T HA 0.434 4.784 4.350 -0.000 0.000 0.315 52 T C -0.445 174.280 174.700 0.042 0.000 1.291 52 T CA -0.457 61.539 62.100 -0.172 0.000 1.028 52 T CB 0.848 69.627 68.868 -0.147 0.000 1.235 52 T HN 0.581 nan 8.240 nan 0.000 0.491 53 N N 1.697 120.515 118.700 0.197 0.000 2.268 53 N HA 0.220 4.960 4.740 -0.000 0.000 0.204 53 N C -1.016 174.600 175.510 0.177 0.000 1.124 53 N CA 0.132 53.235 53.050 0.088 0.000 0.838 53 N CB 0.032 38.499 38.487 -0.033 0.000 0.994 53 N HN 0.422 nan 8.380 nan 0.000 0.489 54 F N 0.690 120.774 119.950 0.222 0.000 2.402 54 F HA 0.248 4.775 4.527 -0.001 0.000 0.355 54 F C 1.722 177.654 175.800 0.219 0.000 1.123 54 F CA -1.132 56.998 58.000 0.216 0.000 1.021 54 F CB 1.711 40.786 39.000 0.126 0.000 1.160 54 F HN -0.066 nan 8.300 nan 0.000 0.451 55 E N 2.635 122.895 120.200 0.100 0.000 2.097 55 E HA -0.191 4.158 4.350 -0.000 0.000 0.196 55 E C 2.163 178.774 176.600 0.019 0.000 1.000 55 E CA 1.655 57.918 56.400 -0.228 0.000 0.804 55 E CB -0.039 29.249 29.700 -0.687 0.000 0.740 55 E HN 0.953 nan 8.360 nan 0.000 0.454 56 G N 0.357 109.214 108.800 0.095 0.000 2.408 56 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.217 56 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.217 56 G C 1.348 176.321 174.900 0.121 0.000 1.150 56 G CA 0.752 45.908 45.100 0.093 0.000 0.776 56 G HN 0.299 nan 8.290 nan 0.000 0.542 57 E N -0.081 120.240 120.200 0.202 0.000 2.077 57 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 57 E C 2.529 179.298 176.600 0.282 0.000 0.989 57 E CA 0.507 57.045 56.400 0.230 0.000 0.800 57 E CB -0.132 29.761 29.700 0.321 0.000 0.746 57 E HN 0.465 nan 8.360 nan 0.000 0.452 58 I N 0.859 121.611 120.570 0.304 0.000 2.151 58 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 58 I C 2.331 178.526 176.117 0.131 0.000 1.080 58 I CA 1.270 62.723 61.300 0.255 0.000 1.339 58 I CB -0.388 37.758 38.000 0.243 0.000 1.039 58 I HN 0.167 nan 8.210 nan 0.000 0.409 59 I N 0.536 121.159 120.570 0.088 0.000 2.226 59 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 59 I C 2.133 178.258 176.117 0.013 0.000 1.100 59 I CA 1.354 62.675 61.300 0.035 0.000 1.374 59 I CB -0.510 37.499 38.000 0.015 0.000 1.057 59 I HN 0.203 nan 8.210 nan 0.000 0.413 60 D N 0.876 121.286 120.400 0.016 0.000 2.123 60 D HA -0.219 4.421 4.640 -0.000 0.000 0.196 60 D C 2.115 178.376 176.300 -0.064 0.000 0.992 60 D CA 1.331 55.318 54.000 -0.022 0.000 0.833 60 D CB -0.149 40.636 40.800 -0.025 0.000 0.954 60 D HN 0.079 nan 8.370 nan 0.000 0.455 61 K N 0.317 120.671 120.400 -0.077 0.000 2.097 61 K HA 0.036 4.356 4.320 -0.000 0.000 0.205 61 K C 2.039 178.551 176.600 -0.146 0.000 1.050 61 K CA 0.513 56.695 56.287 -0.176 0.000 0.938 61 K CB -0.300 32.070 32.500 -0.218 0.000 0.718 61 K HN 0.130 nan 8.250 nan 0.000 0.442 62 I N 0.560 121.086 120.570 -0.073 0.000 2.394 62 I HA -0.281 3.888 4.170 -0.000 0.000 0.251 62 I C 2.195 178.273 176.117 -0.064 0.000 1.136 62 I CA 1.173 62.431 61.300 -0.070 0.000 1.425 62 I CB -0.167 37.819 38.000 -0.023 0.000 1.079 62 I HN 0.248 nan 8.210 nan 0.000 0.425 63 Q N 0.358 120.128 119.800 -0.050 0.000 2.119 63 Q HA -0.206 4.133 4.340 -0.000 0.000 0.201 63 Q C 2.044 178.022 176.000 -0.038 0.000 0.972 63 Q CA 1.239 57.021 55.803 -0.036 0.000 0.847 63 Q CB -0.047 28.675 28.738 -0.027 0.000 0.903 63 Q HN 0.530 nan 8.270 nan 0.000 0.433 64 E N 0.335 120.499 120.200 -0.060 0.000 2.110 64 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 64 E C 2.058 178.659 176.600 0.001 0.000 0.988 64 E CA 1.219 57.596 56.400 -0.038 0.000 0.804 64 E CB -0.049 29.612 29.700 -0.066 0.000 0.745 64 E HN 0.246 nan 8.360 nan 0.000 0.458 65 S N 0.341 116.002 115.700 -0.065 0.000 2.465 65 S HA -0.123 4.346 4.470 -0.000 0.000 0.241 65 S C 2.027 176.664 174.600 0.062 0.000 1.000 65 S CA 0.852 59.048 58.200 -0.006 0.000 0.964 65 S CB -0.243 62.867 63.200 -0.151 0.000 0.763 65 S HN 0.052 nan 8.310 nan 0.000 0.512 66 V N 1.852 121.780 119.914 0.023 0.000 2.261 66 V HA 0.007 4.127 4.120 -0.000 0.000 0.246 66 V C 2.105 178.221 176.094 0.036 0.000 1.047 66 V CA 1.473 63.787 62.300 0.024 0.000 1.015 66 V CB -1.676 30.152 31.823 0.008 0.000 0.642 66 V HN 0.686 nan 8.190 nan 0.000 0.446 67 G N 1.821 110.643 108.800 0.036 0.000 2.576 67 G HA2 0.138 4.098 3.960 -0.000 0.000 0.291 67 G HA3 0.138 4.098 3.960 -0.000 0.000 0.291 67 G C 0.394 175.329 174.900 0.057 0.000 0.782 67 G CA 0.535 45.656 45.100 0.036 0.000 1.886 67 G HN 0.615 nan 8.290 nan 0.000 0.493 68 S N 1.512 117.238 115.700 0.043 0.000 3.036 68 S HA 0.142 4.611 4.470 -0.000 0.000 0.301 68 S C 0.608 175.207 174.600 -0.001 0.000 1.205 68 S CA -0.634 57.600 58.200 0.057 0.000 0.999 68 S CB 1.528 64.754 63.200 0.044 0.000 1.337 68 S HN 0.401 nan 8.310 nan 0.000 0.515 69 D N 1.691 122.057 120.400 -0.057 0.000 2.162 69 D HA 0.050 4.690 4.640 -0.000 0.000 0.203 69 D C -0.237 175.928 176.300 -0.224 0.000 0.967 69 D CA 0.588 54.464 54.000 -0.206 0.000 0.840 69 D CB 0.018 40.599 40.800 -0.365 0.000 0.972 69 D HN 0.675 nan 8.370 nan 0.000 0.482 70 Y N 0.697 120.977 120.300 -0.033 0.000 2.304 70 Y HA 0.259 4.808 4.550 -0.001 0.000 0.327 70 Y C 1.581 177.466 175.900 -0.025 0.000 1.209 70 Y CA -0.014 58.066 58.100 -0.035 0.000 1.299 70 Y CB 0.909 39.345 38.460 -0.040 0.000 1.249 70 Y HN -0.121 nan 8.280 nan 0.000 0.519 71 E N 1.107 121.389 120.200 0.137 0.000 2.539 71 E HA 0.292 4.642 4.350 -0.000 0.000 0.215 71 E C 0.339 176.975 176.600 0.061 0.000 0.965 71 E CA 0.038 56.481 56.400 0.072 0.000 1.019 71 E CB 1.069 30.792 29.700 0.039 0.000 1.059 71 E HN 0.823 nan 8.360 nan 0.000 0.496 72 G N 1.068 109.913 108.800 0.074 0.000 2.632 72 G HA2 0.522 4.482 3.960 -0.000 0.000 0.292 72 G HA3 0.522 4.482 3.960 -0.000 0.000 0.292 72 G C -1.538 173.376 174.900 0.023 0.000 1.465 72 G CA -0.757 44.366 45.100 0.038 0.000 0.824 72 G HN -0.023 nan 8.290 nan 0.000 0.509 73 I N 0.964 121.533 120.570 -0.001 0.000 2.498 73 I HA 0.455 4.625 4.170 -0.000 0.000 0.290 73 I C -0.514 175.604 176.117 0.002 0.000 1.032 73 I CA -0.819 60.470 61.300 -0.018 0.000 1.073 73 I CB 2.254 40.233 38.000 -0.036 0.000 1.251 73 I HN 0.216 nan 8.210 nan 0.000 0.426 74 I N 6.863 127.443 120.570 0.016 0.000 2.339 74 I HA 0.481 4.651 4.170 -0.000 0.000 0.290 74 I C -0.599 175.551 176.117 0.054 0.000 0.994 74 I CA -0.486 60.834 61.300 0.033 0.000 1.191 74 I CB 2.000 40.044 38.000 0.073 0.000 1.343 74 I HN 0.453 nan 8.210 nan 0.000 0.458 75 I N 6.740 127.321 120.570 0.018 0.000 2.533 75 I HA 0.379 4.549 4.170 -0.000 0.000 0.290 75 I C -1.183 174.906 176.117 -0.046 0.000 1.056 75 I CA -0.486 60.829 61.300 0.026 0.000 1.057 75 I CB 1.924 39.939 38.000 0.024 0.000 1.240 75 I HN 0.485 nan 8.210 nan 0.000 0.423 76 N N 8.747 127.439 118.700 -0.013 0.000 2.626 76 N HA 0.463 5.202 4.740 -0.000 0.000 0.242 76 N C -2.411 173.063 175.510 -0.061 0.000 1.005 76 N CA -2.375 50.599 53.050 -0.127 0.000 0.905 76 N CB 1.659 40.128 38.487 -0.030 0.000 1.128 76 N HN 0.272 nan 8.380 nan 0.000 0.512 77 P HA 0.182 nan 4.420 nan 0.000 0.245 77 P C 0.733 178.010 177.300 -0.037 0.000 1.212 77 P CA 0.366 63.483 63.100 0.028 0.000 0.774 77 P CB 0.023 31.780 31.700 0.096 0.000 0.999 78 G N 0.825 109.599 108.800 -0.043 0.000 2.547 78 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.271 78 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.271 78 G C 1.200 176.054 174.900 -0.077 0.000 1.209 78 G CA 0.140 45.204 45.100 -0.059 0.000 0.959 78 G HN 0.294 nan 8.290 nan 0.000 0.563 79 A N -1.207 121.532 122.820 -0.134 0.000 2.125 79 A HA 0.315 4.635 4.320 -0.000 0.000 0.219 79 A C 2.080 179.701 177.584 0.061 0.000 1.156 79 A CA 2.357 54.401 52.037 0.011 0.000 0.671 79 A CB -0.458 18.570 19.000 0.047 0.000 0.794 79 A HN 0.856 nan 8.150 nan 0.000 0.459 80 F N 0.876 120.827 119.950 0.003 0.000 2.546 80 F HA -0.055 4.472 4.527 0.000 0.000 0.298 80 F C 2.428 178.221 175.800 -0.012 0.000 1.120 80 F CA 0.499 58.509 58.000 0.016 0.000 1.456 80 F CB -1.167 37.850 39.000 0.028 0.000 1.088 80 F HN 0.157 nan 8.300 nan 0.000 0.572 81 S N -0.895 114.805 115.700 0.001 0.000 2.383 81 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 81 S C 1.625 176.187 174.600 -0.065 0.000 1.030 81 S CA 1.424 59.569 58.200 -0.091 0.000 1.002 81 S CB -0.442 62.607 63.200 -0.253 0.000 0.829 81 S HN 0.482 nan 8.310 nan 0.000 0.467 82 H N 0.470 119.667 119.070 0.212 0.000 2.562 82 H HA 0.173 4.728 4.556 -0.000 0.000 0.267 82 H C 2.219 177.701 175.328 0.257 0.000 0.959 82 H CA 1.558 57.686 56.048 0.134 0.000 1.204 82 H CB -0.276 29.572 29.762 0.142 0.000 1.430 82 H HN 0.619 nan 8.280 nan 0.000 0.545 83 T N -3.346 111.456 114.554 0.414 0.000 2.955 83 T HA 0.110 4.460 4.350 -0.000 0.000 0.251 83 T C 1.036 175.892 174.700 0.260 0.000 1.002 83 T CA -0.155 62.172 62.100 0.377 0.000 0.970 83 T CB 0.038 69.057 68.868 0.252 0.000 1.091 83 T HN 0.039 nan 8.240 nan 0.000 0.495 84 S N 0.939 116.776 115.700 0.229 0.000 2.415 84 S HA 0.447 4.917 4.470 -0.000 0.000 0.313 84 S C 1.018 175.583 174.600 -0.058 0.000 1.067 84 S CA -0.743 57.474 58.200 0.028 0.000 1.099 84 S CB -0.534 62.669 63.200 0.005 0.000 0.991 84 S HN 0.404 nan 8.310 nan 0.000 0.491 85 I N 4.286 124.697 120.570 -0.266 0.000 2.394 85 I HA -0.097 4.073 4.170 -0.000 0.000 0.251 85 I C 2.572 178.607 176.117 -0.136 0.000 1.136 85 I CA 1.148 62.258 61.300 -0.316 0.000 1.425 85 I CB -0.349 37.415 38.000 -0.394 0.000 1.079 85 I HN 0.722 nan 8.210 nan 0.000 0.425 86 A N 1.267 124.021 122.820 -0.110 0.000 1.858 86 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 86 A C 2.322 179.883 177.584 -0.039 0.000 1.190 86 A CA 1.577 53.570 52.037 -0.073 0.000 0.617 86 A CB -0.825 18.125 19.000 -0.083 0.000 0.827 86 A HN 0.354 nan 8.150 nan 0.000 0.443 87 I N -0.181 120.375 120.570 -0.023 0.000 2.226 87 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 87 I C 2.972 179.107 176.117 0.031 0.000 1.100 87 I CA 1.027 62.339 61.300 0.019 0.000 1.374 87 I CB -0.389 37.648 38.000 0.061 0.000 1.057 87 I HN 0.367 nan 8.210 nan 0.000 0.413 88 A N 0.501 123.344 122.820 0.038 0.000 1.940 88 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 88 A C 1.927 179.523 177.584 0.020 0.000 1.176 88 A CA 2.246 54.313 52.037 0.049 0.000 0.631 88 A CB -0.588 18.460 19.000 0.080 0.000 0.814 88 A HN 0.348 nan 8.150 nan 0.000 0.446 89 D N -0.193 120.203 120.400 -0.006 0.000 2.117 89 D HA 0.015 4.655 4.640 -0.000 0.000 0.198 89 D C 2.304 178.602 176.300 -0.003 0.000 0.982 89 D CA 1.408 55.402 54.000 -0.010 0.000 0.828 89 D CB -0.476 40.308 40.800 -0.026 0.000 0.967 89 D HN 0.394 nan 8.370 nan 0.000 0.464 90 A N 0.859 123.678 122.820 -0.003 0.000 1.873 90 A HA -0.210 4.109 4.320 -0.000 0.000 0.218 90 A C 2.373 179.959 177.584 0.004 0.000 1.193 90 A CA 1.311 53.348 52.037 -0.000 0.000 0.629 90 A CB -0.918 18.084 19.000 0.004 0.000 0.826 90 A HN 0.240 nan 8.150 nan 0.000 0.447 91 I N -1.077 119.500 120.570 0.012 0.000 2.208 91 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 91 I C 2.688 178.811 176.117 0.011 0.000 1.097 91 I CA 1.619 62.928 61.300 0.014 0.000 1.363 91 I CB -0.268 37.747 38.000 0.026 0.000 1.051 91 I HN 0.349 nan 8.210 nan 0.000 0.413 92 M N 0.233 119.840 119.600 0.012 0.000 2.374 92 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 92 M C 1.391 177.693 176.300 0.004 0.000 1.067 92 M CA 1.370 56.675 55.300 0.010 0.000 1.103 92 M CB -0.032 32.574 32.600 0.011 0.000 1.402 92 M HN 0.278 nan 8.290 nan 0.000 0.444 93 L N -3.779 117.445 121.223 0.001 0.000 2.700 93 L HA 0.483 4.823 4.340 -0.000 0.000 0.234 93 L C 1.840 178.710 176.870 -0.001 0.000 1.156 93 L CA 0.128 54.968 54.840 -0.001 0.000 0.946 93 L CB -1.270 40.788 42.059 -0.003 0.000 1.216 93 L HN -0.071 nan 8.230 nan 0.000 0.493 94 A N 1.104 123.923 122.820 -0.002 0.000 1.930 94 A HA 0.290 4.610 4.320 -0.000 0.000 0.217 94 A C 2.017 179.602 177.584 0.001 0.000 1.175 94 A CA 1.014 53.049 52.037 -0.003 0.000 0.627 94 A CB -1.138 17.858 19.000 -0.006 0.000 0.815 94 A HN 0.923 nan 8.150 nan 0.000 0.443 95 G N -0.406 108.395 108.800 0.001 0.000 2.273 95 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.280 95 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.280 95 G C -0.030 174.872 174.900 0.003 0.000 1.047 95 G CA 0.901 46.002 45.100 0.001 0.000 0.869 95 G HN 1.193 nan 8.290 nan 0.000 0.502 96 K N -1.827 118.574 120.400 0.002 0.000 2.587 96 K HA 0.575 4.895 4.320 -0.000 0.000 0.276 96 K C -3.336 173.264 176.600 0.000 0.000 0.956 96 K CA -2.219 54.070 56.287 0.004 0.000 0.857 96 K CB 1.238 33.747 32.500 0.015 0.000 1.431 96 K HN -0.084 nan 8.250 nan 0.000 0.420 97 P HA -0.010 nan 4.420 nan 0.000 0.261 97 P C -0.901 176.400 177.300 0.001 0.000 1.173 97 P CA -0.257 62.842 63.100 -0.002 0.000 0.760 97 P CB 0.408 32.107 31.700 -0.001 0.000 0.783 98 V N 5.377 125.292 119.914 0.001 0.000 2.483 98 V HA 0.403 4.523 4.120 -0.000 0.000 0.297 98 V C 0.231 176.325 176.094 0.000 0.000 1.027 98 V CA -0.464 61.836 62.300 0.001 0.000 0.855 98 V CB 1.637 33.462 31.823 0.004 0.000 0.995 98 V HN 0.379 nan 8.190 nan 0.000 0.424 99 I N 3.553 124.119 120.570 -0.005 0.000 2.404 99 I HA 0.476 4.646 4.170 -0.000 0.000 0.293 99 I C 0.074 176.172 176.117 -0.032 0.000 0.992 99 I CA -0.447 60.844 61.300 -0.014 0.000 1.149 99 I CB 1.990 39.978 38.000 -0.020 0.000 1.315 99 I HN 0.686 nan 8.210 nan 0.000 0.446 100 E N 5.740 125.919 120.200 -0.035 0.000 2.197 100 E HA 0.545 4.895 4.350 -0.000 0.000 0.281 100 E C -1.577 174.939 176.600 -0.140 0.000 0.995 100 E CA -0.572 55.778 56.400 -0.083 0.000 0.808 100 E CB 1.575 31.260 29.700 -0.025 0.000 1.093 100 E HN 0.360 nan 8.360 nan 0.000 0.394 101 V N 4.984 124.724 119.914 -0.290 0.000 2.604 101 V HA 0.360 4.479 4.120 -0.000 0.000 0.305 101 V C -0.611 175.182 176.094 -0.501 0.000 1.043 101 V CA -0.819 61.268 62.300 -0.355 0.000 0.888 101 V CB 1.739 33.191 31.823 -0.619 0.000 0.995 101 V HN 0.723 nan 8.190 nan 0.000 0.429 102 H N 4.238 123.258 119.070 -0.083 0.000 2.600 102 H HA 0.440 4.995 4.556 -0.001 0.000 0.357 102 H C 0.500 175.832 175.328 0.007 0.000 1.106 102 H CA -0.579 55.460 56.048 -0.015 0.000 1.193 102 H CB 2.622 32.395 29.762 0.019 0.000 1.594 102 H HN 0.469 nan 8.280 nan 0.000 0.526 103 L N 1.297 122.630 121.223 0.183 0.000 2.083 103 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 103 L C 1.406 178.347 176.870 0.118 0.000 1.083 103 L CA 1.389 56.342 54.840 0.188 0.000 0.752 103 L CB -0.158 42.071 42.059 0.283 0.000 0.899 103 L HN 0.575 nan 8.230 nan 0.000 0.433 104 T N -3.445 111.179 114.554 0.117 0.000 2.945 104 T HA 0.209 4.559 4.350 -0.000 0.000 0.286 104 T C 0.064 174.736 174.700 -0.046 0.000 1.025 104 T CA -0.847 61.249 62.100 -0.006 0.000 1.039 104 T CB 1.552 70.393 68.868 -0.046 0.000 1.068 104 T HN -0.076 nan 8.240 nan 0.000 0.497 105 N N 1.830 120.459 118.700 -0.119 0.000 2.448 105 N HA 0.089 4.828 4.740 -0.000 0.000 0.250 105 N C 1.310 176.736 175.510 -0.140 0.000 1.136 105 N CA -0.925 52.040 53.050 -0.141 0.000 0.953 105 N CB -0.309 38.076 38.487 -0.170 0.000 1.251 105 N HN 0.762 nan 8.380 nan 0.000 0.502 106 I N -0.098 120.380 120.570 -0.153 0.000 3.001 106 I HA -0.076 4.094 4.170 -0.000 0.000 0.268 106 I C 1.118 177.130 176.117 -0.175 0.000 1.267 106 I CA 0.643 61.835 61.300 -0.179 0.000 1.472 106 I CB 0.020 37.886 38.000 -0.225 0.000 1.089 106 I HN 0.249 nan 8.210 nan 0.000 0.468 107 Q N 1.771 121.484 119.800 -0.144 0.000 2.488 107 Q HA 0.087 4.426 4.340 -0.000 0.000 0.211 107 Q C 1.784 177.704 176.000 -0.133 0.000 0.967 107 Q CA 1.195 56.921 55.803 -0.129 0.000 0.926 107 Q CB 0.332 29.010 28.738 -0.100 0.000 0.992 107 Q HN 0.757 nan 8.270 nan 0.000 0.506 108 A N -0.003 122.731 122.820 -0.143 0.000 2.470 108 A HA 0.216 4.536 4.320 -0.000 0.000 0.251 108 A C 0.721 178.211 177.584 -0.156 0.000 1.245 108 A CA -0.273 51.681 52.037 -0.137 0.000 0.932 108 A CB 0.403 19.328 19.000 -0.126 0.000 1.037 108 A HN 0.049 nan 8.150 nan 0.000 0.522 109 R N 0.025 120.410 120.500 -0.192 0.000 3.107 109 R HA 0.482 4.822 4.340 -0.000 0.000 0.220 109 R C -0.598 175.525 176.300 -0.294 0.000 1.602 109 R CA -0.949 55.017 56.100 -0.224 0.000 1.005 109 R CB 0.035 30.199 30.300 -0.226 0.000 2.057 109 R HN 0.251 nan 8.270 nan 0.000 0.531 110 E N 1.135 121.086 120.200 -0.415 0.000 2.438 110 E HA -0.121 4.228 4.350 -0.000 0.000 0.261 110 E C 0.547 176.785 176.600 -0.603 0.000 1.103 110 E CA 0.152 56.208 56.400 -0.572 0.000 0.959 110 E CB 0.392 29.511 29.700 -0.969 0.000 0.958 110 E HN 0.441 nan 8.360 nan 0.000 0.447 111 E N 0.849 120.783 120.200 -0.443 0.000 2.106 111 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 111 E C 1.265 177.721 176.600 -0.241 0.000 0.984 111 E CA 1.084 57.328 56.400 -0.261 0.000 0.806 111 E CB -0.164 29.470 29.700 -0.109 0.000 0.750 111 E HN 0.636 nan 8.360 nan 0.000 0.458 112 F N -1.136 118.732 119.950 -0.135 0.000 2.771 112 F HA 0.200 4.727 4.527 -0.000 0.000 0.299 112 F C 1.432 177.026 175.800 -0.344 0.000 1.177 112 F CA 0.333 58.237 58.000 -0.159 0.000 1.450 112 F CB -0.183 38.762 39.000 -0.091 0.000 1.114 112 F HN -0.142 nan 8.300 nan 0.000 0.587 113 R N 0.405 120.538 120.500 -0.611 0.000 2.362 113 R HA 0.169 4.509 4.340 -0.000 0.000 0.227 113 R C 1.523 177.457 176.300 -0.610 0.000 0.905 113 R CA -0.070 55.458 56.100 -0.954 0.000 1.067 113 R CB 0.085 29.970 30.300 -0.691 0.000 1.078 113 R HN 0.329 nan 8.270 nan 0.000 0.516 114 K N 0.487 120.682 120.400 -0.343 0.000 2.098 114 K HA -0.026 4.294 4.320 -0.000 0.000 0.203 114 K C 0.681 177.213 176.600 -0.113 0.000 1.051 114 K CA 0.504 56.673 56.287 -0.197 0.000 0.957 114 K CB -0.029 32.374 32.500 -0.161 0.000 0.738 114 K HN -0.031 nan 8.250 nan 0.000 0.447 115 N N 0.960 119.601 118.700 -0.100 0.000 2.514 115 N HA -0.026 4.713 4.740 -0.000 0.000 0.277 115 N C -1.361 174.157 175.510 0.015 0.000 1.126 115 N CA 0.094 53.086 53.050 -0.096 0.000 0.978 115 N CB 1.230 39.590 38.487 -0.211 0.000 1.106 115 N HN -0.174 nan 8.380 nan 0.000 0.461 116 S N 3.517 119.205 115.700 -0.020 0.000 2.667 116 S HA 0.269 4.739 4.470 -0.000 0.000 0.304 116 S C 0.396 174.997 174.600 0.003 0.000 1.135 116 S CA -0.614 57.604 58.200 0.030 0.000 1.125 116 S CB -0.217 63.032 63.200 0.081 0.000 0.996 116 S HN 0.550 nan 8.310 nan 0.000 0.474 117 Y N 2.921 123.277 120.300 0.094 0.000 2.081 117 Y HA -0.229 4.321 4.550 0.000 0.000 0.280 117 Y C 3.066 179.001 175.900 0.058 0.000 1.163 117 Y CA 2.255 60.396 58.100 0.068 0.000 1.135 117 Y CB -1.309 37.188 38.460 0.061 0.000 0.970 117 Y HN 0.777 nan 8.280 nan 0.000 0.498 118 T N -3.021 111.670 114.554 0.228 0.000 2.746 118 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 118 T C 2.361 177.130 174.700 0.114 0.000 1.039 118 T CA 1.313 63.502 62.100 0.149 0.000 1.142 118 T CB -1.286 67.659 68.868 0.128 0.000 0.866 118 T HN 0.397 nan 8.240 nan 0.000 0.444 119 G N 1.425 110.295 108.800 0.117 0.000 2.442 119 G HA2 0.017 3.976 3.960 -0.000 0.000 0.219 119 G HA3 0.017 3.976 3.960 -0.000 0.000 0.219 119 G C 1.904 176.849 174.900 0.075 0.000 1.141 119 G CA 0.840 46.000 45.100 0.099 0.000 0.763 119 G HN 0.777 nan 8.290 nan 0.000 0.554 120 A N 0.725 123.593 122.820 0.079 0.000 2.019 120 A HA 0.357 4.677 4.320 -0.000 0.000 0.219 120 A C 2.661 180.283 177.584 0.063 0.000 1.164 120 A CA 2.054 54.132 52.037 0.068 0.000 0.644 120 A CB -0.399 18.650 19.000 0.082 0.000 0.805 120 A HN 0.701 nan 8.150 nan 0.000 0.449 121 A N -1.206 121.657 122.820 0.070 0.000 1.984 121 A HA 0.165 4.485 4.320 -0.000 0.000 0.214 121 A C 1.214 178.821 177.584 0.038 0.000 1.173 121 A CA 0.611 52.679 52.037 0.053 0.000 0.673 121 A CB -0.797 18.238 19.000 0.058 0.000 0.830 121 A HN 0.491 nan 8.150 nan 0.000 0.453 122 C N -0.082 119.242 119.300 0.040 0.000 2.679 122 C HA 0.398 4.858 4.460 -0.000 0.000 0.417 122 C C 2.308 177.311 174.990 0.022 0.000 1.302 122 C CA -0.084 58.950 59.018 0.028 0.000 1.973 122 C CB 0.190 27.948 27.740 0.029 0.000 2.715 122 C HN 0.620 nan 8.230 nan 0.000 0.628 123 G N 1.643 110.451 108.800 0.012 0.000 2.440 123 G HA2 0.319 4.278 3.960 -0.000 0.000 0.218 123 G HA3 0.319 4.278 3.960 -0.000 0.000 0.218 123 G C 0.640 175.547 174.900 0.011 0.000 1.154 123 G CA 1.087 46.191 45.100 0.007 0.000 0.767 123 G HN 1.083 nan 8.290 nan 0.000 0.552 124 G N -2.084 106.723 108.800 0.012 0.000 2.672 124 G HA2 0.524 4.484 3.960 -0.000 0.000 0.292 124 G HA3 0.524 4.484 3.960 -0.000 0.000 0.292 124 G C -2.045 172.869 174.900 0.024 0.000 1.375 124 G CA -0.390 44.720 45.100 0.016 0.000 0.890 124 G HN 0.389 nan 8.290 nan 0.000 0.476 125 V N 0.836 120.772 119.914 0.037 0.000 2.686 125 V HA 0.523 4.643 4.120 -0.000 0.000 0.306 125 V C -0.629 175.511 176.094 0.077 0.000 1.065 125 V CA -0.513 61.824 62.300 0.062 0.000 0.894 125 V CB 1.675 33.551 31.823 0.088 0.000 1.004 125 V HN 0.658 nan 8.190 nan 0.000 0.424 126 I N 6.083 126.702 120.570 0.082 0.000 2.436 126 I HA 0.677 4.847 4.170 -0.000 0.000 0.289 126 I C -0.308 175.918 176.117 0.180 0.000 1.010 126 I CA -0.418 60.963 61.300 0.135 0.000 1.098 126 I CB 1.680 39.709 38.000 0.048 0.000 1.266 126 I HN 0.717 nan 8.210 nan 0.000 0.434 127 M N 3.999 123.730 119.600 0.219 0.000 2.378 127 M HA 0.749 5.229 4.480 -0.000 0.000 0.289 127 M C 0.134 176.350 176.300 -0.141 0.000 1.136 127 M CA -0.335 55.026 55.300 0.102 0.000 0.917 127 M CB 2.356 34.990 32.600 0.058 0.000 1.669 127 M HN 0.709 nan 8.290 nan 0.000 0.461 128 G N 1.879 110.597 108.800 -0.137 0.000 2.176 128 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.232 128 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.232 128 G C -0.277 174.396 174.900 -0.378 0.000 0.986 128 G CA 0.371 45.290 45.100 -0.303 0.000 0.643 128 G HN 0.758 nan 8.290 nan 0.000 0.522 129 F N 1.662 121.615 119.950 0.006 0.000 2.693 129 F HA 0.461 4.988 4.527 -0.001 0.000 0.303 129 F C 1.958 177.776 175.800 0.030 0.000 1.097 129 F CA 0.778 58.783 58.000 0.008 0.000 1.330 129 F CB 0.283 39.282 39.000 -0.002 0.000 1.067 129 F HN 0.729 nan 8.300 nan 0.000 0.565 130 G N 1.474 110.373 108.800 0.166 0.000 2.569 130 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.259 130 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.259 130 G C -1.679 173.353 174.900 0.220 0.000 1.263 130 G CA -0.289 44.910 45.100 0.165 0.000 0.928 130 G HN 0.134 nan 8.290 nan 0.000 0.572 131 P HA -0.072 nan 4.420 nan 0.000 0.217 131 P C 2.219 179.663 177.300 0.240 0.000 1.148 131 P CA 1.468 64.711 63.100 0.238 0.000 0.834 131 P CB -0.052 31.707 31.700 0.099 0.000 0.783 132 L N -0.116 121.200 121.223 0.155 0.000 2.079 132 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 132 L C 2.252 179.142 176.870 0.033 0.000 1.081 132 L CA 2.311 57.198 54.840 0.079 0.000 0.752 132 L CB -1.699 40.407 42.059 0.079 0.000 0.896 132 L HN -0.024 nan 8.230 nan 0.000 0.433 133 G N -1.559 107.296 108.800 0.092 0.000 2.469 133 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.220 133 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.220 133 G C 1.394 176.220 174.900 -0.125 0.000 1.136 133 G CA 1.247 46.337 45.100 -0.017 0.000 0.759 133 G HN 0.522 nan 8.290 nan 0.000 0.562 134 Y N 0.647 120.932 120.300 -0.025 0.000 2.224 134 Y HA -0.074 4.475 4.550 -0.001 0.000 0.289 134 Y C 2.746 178.560 175.900 -0.144 0.000 1.146 134 Y CA 1.617 59.693 58.100 -0.040 0.000 1.182 134 Y CB -0.243 38.227 38.460 0.017 0.000 0.983 134 Y HN 0.269 nan 8.280 nan 0.000 0.524 135 N N -0.695 117.933 118.700 -0.119 0.000 2.300 135 N HA -0.102 4.638 4.740 -0.000 0.000 0.179 135 N C 1.584 176.805 175.510 -0.482 0.000 1.016 135 N CA 0.808 53.544 53.050 -0.523 0.000 0.876 135 N CB -0.151 37.837 38.487 -0.832 0.000 0.979 135 N HN 0.296 nan 8.380 nan 0.000 0.432 136 M N 0.681 120.112 119.600 -0.282 0.000 2.159 136 M HA -0.115 4.364 4.480 -0.000 0.000 0.263 136 M C 2.348 178.560 176.300 -0.147 0.000 1.063 136 M CA 1.271 56.442 55.300 -0.215 0.000 1.110 136 M CB -0.213 32.231 32.600 -0.261 0.000 1.374 136 M HN 0.231 nan 8.290 nan 0.000 0.411 137 A N 0.232 122.975 122.820 -0.128 0.000 1.898 137 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 137 A C 2.139 179.701 177.584 -0.036 0.000 1.181 137 A CA 1.204 53.196 52.037 -0.074 0.000 0.620 137 A CB -0.811 18.146 19.000 -0.072 0.000 0.819 137 A HN 0.432 nan 8.150 nan 0.000 0.442 138 L N -1.049 120.145 121.223 -0.050 0.000 2.017 138 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 138 L C 2.832 179.756 176.870 0.090 0.000 1.073 138 L CA 1.930 56.783 54.840 0.021 0.000 0.745 138 L CB -0.335 41.728 42.059 0.007 0.000 0.894 138 L HN 0.612 nan 8.230 nan 0.000 0.432 139 M N -0.564 119.081 119.600 0.075 0.000 2.088 139 M HA -0.301 4.179 4.480 -0.000 0.000 0.256 139 M C 2.264 178.606 176.300 0.070 0.000 1.071 139 M CA 2.421 57.809 55.300 0.147 0.000 1.097 139 M CB -0.200 32.475 32.600 0.127 0.000 1.315 139 M HN 0.301 nan 8.290 nan 0.000 0.406 140 A N 0.165 122.997 122.820 0.020 0.000 1.877 140 A HA -0.223 4.096 4.320 -0.000 0.000 0.216 140 A C 2.075 179.671 177.584 0.020 0.000 1.186 140 A CA 1.990 54.033 52.037 0.009 0.000 0.620 140 A CB -0.798 18.194 19.000 -0.014 0.000 0.822 140 A HN 0.665 nan 8.150 nan 0.000 0.443 141 M N -0.148 119.466 119.600 0.023 0.000 2.080 141 M HA -0.115 4.364 4.480 -0.000 0.000 0.260 141 M C 1.928 178.250 176.300 0.036 0.000 1.068 141 M CA 1.862 57.177 55.300 0.026 0.000 1.109 141 M CB -0.642 31.977 32.600 0.030 0.000 1.342 141 M HN 0.121 nan 8.290 nan 0.000 0.405 142 V N 0.698 120.645 119.914 0.055 0.000 2.358 142 V HA -0.271 3.848 4.120 -0.000 0.000 0.246 142 V C 2.268 178.388 176.094 0.043 0.000 1.047 142 V CA 1.968 64.302 62.300 0.057 0.000 1.035 142 V CB -0.951 30.922 31.823 0.082 0.000 0.658 142 V HN 0.534 nan 8.190 nan 0.000 0.452 143 N N -0.035 118.691 118.700 0.042 0.000 2.166 143 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 143 N C 1.799 177.323 175.510 0.023 0.000 1.019 143 N CA 1.662 54.731 53.050 0.032 0.000 0.856 143 N CB -0.124 38.380 38.487 0.029 0.000 0.993 143 N HN 0.431 nan 8.380 nan 0.000 0.426 144 I N 1.072 121.653 120.570 0.018 0.000 2.286 144 I HA -0.204 3.965 4.170 -0.000 0.000 0.245 144 I C 2.199 178.320 176.117 0.007 0.000 1.104 144 I CA 0.715 62.018 61.300 0.006 0.000 1.397 144 I CB -0.097 37.903 38.000 -0.000 0.000 1.072 144 I HN 0.049 nan 8.210 nan 0.000 0.417 145 L N 0.296 121.528 121.223 0.016 0.000 2.027 145 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 145 L C 2.874 179.760 176.870 0.027 0.000 1.074 145 L CA 1.237 56.089 54.840 0.019 0.000 0.745 145 L CB -0.785 41.287 42.059 0.023 0.000 0.898 145 L HN 0.217 nan 8.230 nan 0.000 0.433 146 A N 0.015 122.852 122.820 0.029 0.000 1.917 146 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 146 A C 2.173 179.782 177.584 0.042 0.000 1.182 146 A CA 2.196 54.252 52.037 0.033 0.000 0.633 146 A CB -0.503 18.515 19.000 0.030 0.000 0.819 146 A HN 0.408 nan 8.150 nan 0.000 0.448 147 E N -0.629 119.594 120.200 0.037 0.000 2.028 147 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 147 E C 2.077 178.718 176.600 0.069 0.000 0.988 147 E CA 1.518 57.947 56.400 0.048 0.000 0.799 147 E CB -0.292 29.424 29.700 0.026 0.000 0.755 147 E HN 0.590 nan 8.360 nan 0.000 0.447 148 M N 0.207 119.825 119.600 0.030 0.000 2.106 148 M HA -0.254 4.226 4.480 -0.000 0.000 0.259 148 M C 2.370 178.742 176.300 0.120 0.000 1.068 148 M CA 1.749 57.065 55.300 0.027 0.000 1.100 148 M CB -0.212 32.381 32.600 -0.013 0.000 1.351 148 M HN -0.002 nan 8.290 nan 0.000 0.404 149 K N 0.008 120.461 120.400 0.088 0.000 2.057 149 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 149 K C 1.949 178.609 176.600 0.099 0.000 1.050 149 K CA 1.306 57.645 56.287 0.087 0.000 0.935 149 K CB -0.078 32.453 32.500 0.052 0.000 0.715 149 K HN 0.300 nan 8.250 nan 0.000 0.439 150 A N 1.112 123.990 122.820 0.097 0.000 1.865 150 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 150 A C 2.003 179.658 177.584 0.118 0.000 1.191 150 A CA 1.657 53.746 52.037 0.086 0.000 0.623 150 A CB -0.967 18.079 19.000 0.077 0.000 0.826 150 A HN 0.529 nan 8.150 nan 0.000 0.444 151 F N 0.692 120.645 119.950 0.005 0.000 2.065 151 F HA -0.261 4.266 4.527 -0.001 0.000 0.298 151 F C 2.409 178.212 175.800 0.004 0.000 1.112 151 F CA 2.412 60.415 58.000 0.005 0.000 1.212 151 F CB -0.684 38.319 39.000 0.006 0.000 0.975 151 F HN 0.349 nan 8.300 nan 0.000 0.476 152 Q N 0.114 120.124 119.800 0.349 0.000 1.975 152 Q HA -0.241 4.099 4.340 -0.000 0.000 0.205 152 Q C 2.250 178.254 176.000 0.007 0.000 0.990 152 Q CA 2.384 58.321 55.803 0.224 0.000 0.845 152 Q CB -0.371 28.496 28.738 0.214 0.000 0.913 152 Q HN 0.555 nan 8.270 nan 0.000 0.420 153 E N 0.125 120.335 120.200 0.016 0.000 2.106 153 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 153 E C 1.854 178.420 176.600 -0.056 0.000 0.984 153 E CA 0.911 57.302 56.400 -0.015 0.000 0.806 153 E CB -0.121 29.581 29.700 0.002 0.000 0.750 153 E HN 0.363 nan 8.360 nan 0.000 0.458 154 A N 1.293 124.070 122.820 -0.072 0.000 1.969 154 A HA -0.204 4.115 4.320 -0.000 0.000 0.218 154 A C 2.158 179.641 177.584 -0.168 0.000 1.169 154 A CA 1.276 53.255 52.037 -0.097 0.000 0.635 154 A CB -0.294 18.661 19.000 -0.074 0.000 0.810 154 A HN 0.160 nan 8.150 nan 0.000 0.445 155 Q N 0.488 120.111 119.800 -0.295 0.000 2.163 155 Q HA -0.120 4.219 4.340 -0.000 0.000 0.198 155 Q C 2.010 177.881 176.000 -0.213 0.000 0.954 155 Q CA 1.818 57.399 55.803 -0.370 0.000 0.851 155 Q CB -0.282 27.966 28.738 -0.816 0.000 0.928 155 Q HN 0.726 nan 8.270 nan 0.000 0.459 156 K N 0.366 120.674 120.400 -0.152 0.000 2.026 156 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 156 K C 1.665 178.229 176.600 -0.060 0.000 1.048 156 K CA 1.577 57.818 56.287 -0.077 0.000 0.929 156 K CB -0.094 32.383 32.500 -0.039 0.000 0.713 156 K HN 0.157 nan 8.250 nan 0.000 0.439 157 N N 1.059 119.723 118.700 -0.060 0.000 2.205 157 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 157 N C 0.648 176.130 175.510 -0.047 0.000 1.015 157 N CA 1.028 54.051 53.050 -0.045 0.000 0.862 157 N CB -0.350 38.112 38.487 -0.042 0.000 0.986 157 N HN 0.344 nan 8.380 nan 0.000 0.429 158 N N 0.000 118.662 118.700 -0.063 0.000 1.763 158 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 158 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 158 N CB 0.000 38.458 38.487 -0.049 0.000 1.341 158 N HN 0.000 nan 8.380 nan 0.000 0.667