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 3knn_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.286 177.300 -0.023 0.000 1.155 2 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 2 P CB 0.000 31.675 31.700 -0.042 0.000 0.726 3 I N 0.164 120.722 120.570 -0.020 0.000 2.634 3 I HA 0.428 4.598 4.170 0.000 0.000 0.284 3 I C 0.476 176.588 176.117 -0.009 0.000 1.124 3 I CA 0.035 61.328 61.300 -0.012 0.000 1.417 3 I CB -0.094 37.900 38.000 -0.011 0.000 1.396 3 I HN 0.502 nan 8.210 nan 0.000 0.571 4 T N 2.459 117.011 114.554 -0.004 0.000 2.910 4 T HA 0.271 4.621 4.350 0.000 0.000 0.293 4 T C 0.925 175.625 174.700 0.000 0.000 1.015 4 T CA -0.582 61.517 62.100 -0.002 0.000 1.094 4 T CB 0.948 69.817 68.868 0.001 0.000 0.968 4 T HN 0.888 nan 8.240 nan 0.000 0.521 5 K N 0.650 121.050 120.400 -0.000 0.000 2.616 5 K HA -0.013 4.307 4.320 0.000 0.000 0.192 5 K C 0.774 177.378 176.600 0.006 0.000 1.031 5 K CA 0.798 57.086 56.287 0.002 0.000 1.004 5 K CB 0.061 32.561 32.500 0.001 0.000 0.810 5 K HN 0.585 nan 8.250 nan 0.000 0.497 6 E N 1.513 121.717 120.200 0.007 0.000 2.152 6 E HA -0.005 4.345 4.350 0.000 0.000 0.195 6 E C 1.367 177.976 176.600 0.015 0.000 0.934 6 E CA 0.746 57.152 56.400 0.010 0.000 0.869 6 E CB 0.065 29.770 29.700 0.008 0.000 0.842 6 E HN 0.369 nan 8.360 nan 0.000 0.472 7 E N 1.024 121.232 120.200 0.014 0.000 2.169 7 E HA -0.309 4.041 4.350 0.000 0.000 0.202 7 E C 1.851 178.466 176.600 0.025 0.000 1.016 7 E CA 1.620 58.031 56.400 0.019 0.000 0.817 7 E CB -0.081 29.628 29.700 0.014 0.000 0.736 7 E HN 0.019 nan 8.360 nan 0.000 0.462 8 K N 0.454 120.865 120.400 0.017 0.000 1.985 8 K HA -0.202 4.118 4.320 0.000 0.000 0.210 8 K C 2.309 178.925 176.600 0.027 0.000 1.047 8 K CA 1.432 57.730 56.287 0.017 0.000 0.932 8 K CB 0.125 32.629 32.500 0.007 0.000 0.716 8 K HN -0.049 nan 8.250 nan 0.000 0.439 9 Q N 1.030 120.843 119.800 0.022 0.000 2.061 9 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 9 Q C 1.970 177.990 176.000 0.032 0.000 0.984 9 Q CA 2.127 57.944 55.803 0.024 0.000 0.846 9 Q CB -0.450 28.298 28.738 0.016 0.000 0.902 9 Q HN 0.453 nan 8.270 nan 0.000 0.421 10 K N 0.267 120.686 120.400 0.031 0.000 2.152 10 K HA -0.091 4.229 4.320 0.000 0.000 0.206 10 K C 1.874 178.510 176.600 0.060 0.000 1.048 10 K CA 1.499 57.806 56.287 0.032 0.000 0.933 10 K CB -0.749 31.767 32.500 0.026 0.000 0.721 10 K HN 0.013 nan 8.250 nan 0.000 0.447 11 V N 1.277 121.247 119.914 0.093 0.000 2.323 11 V HA -0.129 3.991 4.120 0.000 0.000 0.244 11 V C 2.356 178.593 176.094 0.238 0.000 1.041 11 V CA 1.593 64.008 62.300 0.193 0.000 1.025 11 V CB -0.400 31.511 31.823 0.146 0.000 0.656 11 V HN 0.305 nan 8.190 nan 0.000 0.451 12 I N 0.026 120.672 120.570 0.127 0.000 2.069 12 I HA -0.364 3.806 4.170 0.000 0.000 0.237 12 I C 2.442 178.609 176.117 0.083 0.000 1.053 12 I CA 1.845 63.205 61.300 0.100 0.000 1.311 12 I CB -0.582 37.443 38.000 0.042 0.000 1.030 12 I HN 0.315 nan 8.210 nan 0.000 0.398 13 Q N 0.100 119.925 119.800 0.042 0.000 2.576 13 Q HA -0.228 4.112 4.340 0.000 0.000 0.218 13 Q C 1.530 177.512 176.000 -0.029 0.000 0.983 13 Q CA 0.830 56.638 55.803 0.008 0.000 0.920 13 Q CB -0.080 28.661 28.738 0.004 0.000 0.973 13 Q HN 0.359 nan 8.270 nan 0.000 0.528 14 E N -1.019 119.168 120.200 -0.022 0.000 2.447 14 E HA 0.018 4.368 4.350 0.000 0.000 0.204 14 E C 0.271 176.550 176.600 -0.534 0.000 0.977 14 E CA 0.526 56.784 56.400 -0.237 0.000 0.950 14 E CB 0.345 29.915 29.700 -0.216 0.000 0.975 14 E HN 0.295 nan 8.360 nan 0.000 0.496 15 F N -0.168 119.762 119.950 -0.033 0.000 2.819 15 F HA 0.511 5.038 4.527 -0.000 0.000 0.325 15 F C 0.815 176.573 175.800 -0.070 0.000 1.041 15 F CA -0.040 57.937 58.000 -0.039 0.000 1.184 15 F CB -0.177 38.805 39.000 -0.031 0.000 1.019 15 F HN -0.038 nan 8.300 nan 0.000 0.590 16 A N 1.647 124.499 122.820 0.053 0.000 2.583 16 A HA -0.033 4.287 4.320 0.000 0.000 0.249 16 A C 1.406 178.901 177.584 -0.148 0.000 1.035 16 A CA -0.085 51.891 52.037 -0.102 0.000 0.777 16 A CB 0.163 19.087 19.000 -0.126 0.000 0.942 16 A HN 0.231 nan 8.150 nan 0.000 0.516 17 R N 0.960 121.307 120.500 -0.255 0.000 2.377 17 R HA 0.006 4.346 4.340 0.000 0.000 0.207 17 R C -0.342 175.958 176.300 0.001 0.000 1.075 17 R CA 0.861 56.883 56.100 -0.130 0.000 1.035 17 R CB -1.327 28.928 30.300 -0.076 0.000 0.857 17 R HN 0.892 nan 8.270 nan 0.000 0.475 18 F N -4.969 115.001 119.950 0.032 0.000 2.793 18 F HA 0.335 4.862 4.527 0.000 0.000 0.316 18 F C -3.109 172.703 175.800 0.019 0.000 1.147 18 F CA -3.396 54.616 58.000 0.021 0.000 0.930 18 F CB 0.356 39.368 39.000 0.021 0.000 1.277 18 F HN -0.323 nan 8.300 nan 0.000 0.443 19 P HA 0.316 nan 4.420 nan 0.000 0.243 19 P C 0.735 178.214 177.300 0.299 0.000 1.134 19 P CA 2.146 65.377 63.100 0.218 0.000 1.109 19 P CB -0.061 31.722 31.700 0.139 0.000 1.140 20 G N 2.559 111.490 108.800 0.218 0.000 2.421 20 G HA2 -0.175 3.785 3.960 0.000 0.000 0.188 20 G HA3 -0.175 3.785 3.960 0.000 0.000 0.188 20 G C 0.028 175.013 174.900 0.142 0.000 1.001 20 G CA -0.469 44.758 45.100 0.213 0.000 0.693 20 G HN 0.540 nan 8.290 nan 0.000 0.479 21 D N 2.180 122.511 120.400 -0.115 0.000 2.389 21 D HA 0.425 5.065 4.640 0.000 0.000 0.263 21 D C 1.721 177.903 176.300 -0.198 0.000 1.255 21 D CA 1.187 54.885 54.000 -0.503 0.000 0.914 21 D CB 0.883 41.008 40.800 -1.124 0.000 1.116 21 D HN 0.421 nan 8.370 nan 0.000 0.502 22 T N 1.034 115.528 114.554 -0.099 0.000 3.538 22 T HA 0.319 4.669 4.350 0.000 0.000 0.204 22 T C 1.497 176.163 174.700 -0.058 0.000 0.870 22 T CA 0.331 62.403 62.100 -0.048 0.000 1.727 22 T CB -0.992 67.871 68.868 -0.008 0.000 1.685 22 T HN 0.304 nan 8.240 nan 0.000 0.454 23 G N 0.892 109.670 108.800 -0.037 0.000 2.313 23 G HA2 0.316 4.276 3.960 0.000 0.000 0.283 23 G HA3 0.316 4.276 3.960 0.000 0.000 0.283 23 G C 0.185 175.058 174.900 -0.046 0.000 1.476 23 G CA 0.768 45.848 45.100 -0.033 0.000 1.054 23 G HN 1.746 nan 8.290 nan 0.000 0.550 24 S N -4.684 111.003 115.700 -0.023 0.000 3.054 24 S HA -0.142 4.328 4.470 0.000 0.000 0.850 24 S C 1.148 175.756 174.600 0.013 0.000 0.982 24 S CA 0.822 59.020 58.200 -0.003 0.000 1.324 24 S CB -1.431 61.747 63.200 -0.037 0.000 0.940 24 S HN 1.338 nan 8.310 nan 0.000 0.242 25 T N 3.871 118.463 114.554 0.064 0.000 2.428 25 T HA -0.227 4.123 4.350 0.000 0.000 0.248 25 T C 1.536 176.262 174.700 0.043 0.000 1.284 25 T CA 2.000 64.153 62.100 0.088 0.000 1.217 25 T CB -0.837 68.141 68.868 0.182 0.000 0.864 25 T HN 0.928 nan 8.240 nan 0.000 0.402 26 E N 1.525 121.759 120.200 0.057 0.000 2.504 26 E HA -0.084 4.266 4.350 0.000 0.000 0.206 26 E C 1.537 178.139 176.600 0.003 0.000 1.109 26 E CA 0.615 57.045 56.400 0.051 0.000 0.906 26 E CB -0.478 29.287 29.700 0.110 0.000 0.843 26 E HN 0.412 nan 8.360 nan 0.000 0.584 27 V N 0.103 120.001 119.914 -0.026 0.000 3.054 27 V HA -0.112 4.008 4.120 0.000 0.000 0.227 27 V C 2.089 178.128 176.094 -0.092 0.000 1.252 27 V CA 0.403 62.669 62.300 -0.057 0.000 1.279 27 V CB -0.299 31.514 31.823 -0.018 0.000 1.118 27 V HN 0.035 nan 8.190 nan 0.000 0.504 28 Q N 0.221 119.988 119.800 -0.054 0.000 2.325 28 Q HA -0.207 4.133 4.340 0.000 0.000 0.211 28 Q C 2.128 178.085 176.000 -0.071 0.000 0.988 28 Q CA 1.861 57.634 55.803 -0.051 0.000 0.887 28 Q CB -0.331 28.389 28.738 -0.030 0.000 0.915 28 Q HN 0.527 nan 8.270 nan 0.000 0.440 29 V N 0.293 120.151 119.914 -0.093 0.000 2.255 29 V HA -0.246 3.874 4.120 0.000 0.000 0.243 29 V C 2.201 178.171 176.094 -0.206 0.000 1.038 29 V CA 1.676 63.905 62.300 -0.118 0.000 1.008 29 V CB -0.946 30.816 31.823 -0.101 0.000 0.645 29 V HN 0.451 nan 8.190 nan 0.000 0.449 30 A N 0.299 122.896 122.820 -0.372 0.000 1.869 30 A HA -0.234 4.086 4.320 0.000 0.000 0.218 30 A C 2.144 179.573 177.584 -0.258 0.000 1.203 30 A CA 2.168 53.883 52.037 -0.536 0.000 0.638 30 A CB -0.852 17.570 19.000 -0.963 0.000 0.831 30 A HN 0.394 nan 8.150 nan 0.000 0.450 31 L N -0.627 120.496 121.223 -0.168 0.000 1.997 31 L HA -0.245 4.095 4.340 0.000 0.000 0.216 31 L C 2.695 179.519 176.870 -0.078 0.000 1.074 31 L CA 1.947 56.734 54.840 -0.089 0.000 0.763 31 L CB -1.749 40.274 42.059 -0.060 0.000 0.890 31 L HN 0.440 nan 8.230 nan 0.000 0.434 32 L N -0.744 120.430 121.223 -0.080 0.000 1.971 32 L HA -0.296 4.044 4.340 0.000 0.000 0.215 32 L C 2.592 179.426 176.870 -0.060 0.000 1.072 32 L CA 2.045 56.849 54.840 -0.060 0.000 0.758 32 L CB -0.803 41.224 42.059 -0.053 0.000 0.889 32 L HN 0.357 nan 8.230 nan 0.000 0.433 33 T N 0.402 114.907 114.554 -0.081 0.000 2.597 33 T HA -0.331 4.019 4.350 0.000 0.000 0.267 33 T C 1.820 176.491 174.700 -0.050 0.000 1.053 33 T CA 2.016 64.076 62.100 -0.068 0.000 1.165 33 T CB -0.632 68.178 68.868 -0.095 0.000 0.863 33 T HN 0.331 nan 8.240 nan 0.000 0.427 34 L N 0.641 121.831 121.223 -0.055 0.000 1.997 34 L HA -0.232 4.108 4.340 0.000 0.000 0.216 34 L C 2.824 179.679 176.870 -0.025 0.000 1.074 34 L CA 1.770 56.591 54.840 -0.031 0.000 0.763 34 L CB -0.260 41.783 42.059 -0.026 0.000 0.890 34 L HN 0.145 nan 8.230 nan 0.000 0.434 35 R N -0.266 120.216 120.500 -0.031 0.000 2.120 35 R HA -0.135 4.205 4.340 0.000 0.000 0.234 35 R C 2.137 178.423 176.300 -0.023 0.000 1.123 35 R CA 1.823 57.907 56.100 -0.026 0.000 0.975 35 R CB -0.296 29.987 30.300 -0.029 0.000 0.866 35 R HN 0.530 nan 8.270 nan 0.000 0.446 36 I N 0.417 120.971 120.570 -0.026 0.000 2.185 36 I HA -0.239 3.931 4.170 0.000 0.000 0.235 36 I C 1.697 177.804 176.117 -0.018 0.000 1.069 36 I CA 1.212 62.498 61.300 -0.024 0.000 1.354 36 I CB -0.554 37.430 38.000 -0.027 0.000 1.093 36 I HN 0.220 nan 8.210 nan 0.000 0.411 37 N N 0.521 119.212 118.700 -0.015 0.000 2.184 37 N HA -0.234 4.506 4.740 0.000 0.000 0.190 37 N C 2.005 177.516 175.510 0.002 0.000 1.011 37 N CA 0.936 53.982 53.050 -0.007 0.000 0.867 37 N CB -0.120 38.365 38.487 -0.005 0.000 0.993 37 N HN 0.291 nan 8.380 nan 0.000 0.433 38 R N 1.234 121.734 120.500 0.001 0.000 2.064 38 R HA -0.026 4.314 4.340 0.000 0.000 0.228 38 R C 2.180 178.494 176.300 0.023 0.000 1.144 38 R CA 0.708 56.813 56.100 0.009 0.000 0.932 38 R CB -0.883 29.415 30.300 -0.003 0.000 0.833 38 R HN 0.256 nan 8.270 nan 0.000 0.429 39 L N 1.351 122.582 121.223 0.012 0.000 2.353 39 L HA -0.121 4.219 4.340 0.000 0.000 0.220 39 L C 2.064 178.960 176.870 0.043 0.000 1.133 39 L CA 1.642 56.502 54.840 0.034 0.000 0.798 39 L CB -0.709 41.353 42.059 0.005 0.000 0.922 39 L HN 0.170 nan 8.230 nan 0.000 0.445 40 S N -0.259 115.447 115.700 0.010 0.000 2.357 40 S HA -0.204 4.266 4.470 0.000 0.000 0.221 40 S C 1.802 176.410 174.600 0.013 0.000 1.031 40 S CA 1.333 59.526 58.200 -0.012 0.000 0.982 40 S CB -0.009 63.181 63.200 -0.017 0.000 0.853 40 S HN 0.512 nan 8.310 nan 0.000 0.458 41 E N 0.544 120.765 120.200 0.036 0.000 2.077 41 E HA -0.164 4.186 4.350 0.000 0.000 0.193 41 E C 1.817 178.471 176.600 0.089 0.000 0.989 41 E CA 1.741 58.171 56.400 0.051 0.000 0.800 41 E CB -0.538 29.194 29.700 0.053 0.000 0.746 41 E HN 0.805 nan 8.360 nan 0.000 0.452 42 H N -0.105 118.980 119.070 0.025 0.000 2.319 42 H HA -0.041 4.515 4.556 0.000 0.000 0.299 42 H C 1.823 177.217 175.328 0.109 0.000 1.092 42 H CA 2.017 58.094 56.048 0.048 0.000 1.302 42 H CB -0.366 29.367 29.762 -0.048 0.000 1.373 42 H HN 0.187 nan 8.280 nan 0.000 0.497 43 L N 0.113 121.252 121.223 -0.141 0.000 2.275 43 L HA -0.086 4.254 4.340 0.000 0.000 0.215 43 L C 2.484 179.303 176.870 -0.084 0.000 1.119 43 L CA 1.284 56.020 54.840 -0.175 0.000 0.790 43 L CB -0.358 41.655 42.059 -0.076 0.000 0.919 43 L HN 0.296 nan 8.230 nan 0.000 0.443 44 K N -0.221 120.156 120.400 -0.038 0.000 2.442 44 K HA -0.081 4.239 4.320 0.000 0.000 0.198 44 K C 1.466 178.047 176.600 -0.031 0.000 1.042 44 K CA 0.675 56.951 56.287 -0.018 0.000 0.958 44 K CB 0.354 32.854 32.500 0.000 0.000 0.766 44 K HN 0.126 nan 8.250 nan 0.000 0.474 45 V N -0.746 119.143 119.914 -0.041 0.000 3.250 45 V HA 0.042 4.162 4.120 0.000 0.000 0.240 45 V C -0.011 175.936 176.094 -0.245 0.000 1.275 45 V CA 0.235 62.474 62.300 -0.102 0.000 1.206 45 V CB 0.260 32.054 31.823 -0.049 0.000 0.976 45 V HN 0.214 nan 8.190 nan 0.000 0.467 46 H N 1.391 120.295 119.070 -0.277 0.000 2.499 46 H HA 0.216 4.772 4.556 0.000 0.000 0.262 46 H C 1.419 176.601 175.328 -0.243 0.000 1.363 46 H CA -0.399 55.487 56.048 -0.270 0.000 1.072 46 H CB -0.200 29.331 29.762 -0.385 0.000 1.602 46 H HN 0.393 nan 8.280 nan 0.000 0.526 47 K N 0.180 120.524 120.400 -0.093 0.000 2.641 47 K HA -0.168 4.152 4.320 0.000 0.000 0.195 47 K C 0.480 176.988 176.600 -0.153 0.000 1.041 47 K CA 0.983 57.229 56.287 -0.069 0.000 0.937 47 K CB 0.051 32.533 32.500 -0.029 0.000 0.779 47 K HN 0.100 nan 8.250 nan 0.000 0.492 48 K N 0.823 121.093 120.400 -0.216 0.000 2.402 48 K HA 0.022 4.342 4.320 0.000 0.000 0.203 48 K C -0.036 176.284 176.600 -0.467 0.000 1.077 48 K CA 0.061 56.109 56.287 -0.399 0.000 1.051 48 K CB 0.435 32.839 32.500 -0.161 0.000 0.907 48 K HN 0.143 nan 8.250 nan 0.000 0.554 49 D N 1.690 121.954 120.400 -0.226 0.000 2.801 49 D HA -0.035 4.605 4.640 0.000 0.000 0.232 49 D C 0.767 177.101 176.300 0.056 0.000 1.128 49 D CA 0.097 54.069 54.000 -0.046 0.000 1.003 49 D CB -0.010 40.825 40.800 0.058 0.000 1.110 49 D HN 0.104 nan 8.370 nan 0.000 0.477 50 H N 0.439 119.644 119.070 0.226 0.000 2.489 50 H HA -0.108 4.448 4.556 0.000 0.000 0.293 50 H C 1.061 176.526 175.328 0.228 0.000 1.066 50 H CA 1.011 57.183 56.048 0.206 0.000 1.305 50 H CB 0.116 29.949 29.762 0.118 0.000 1.386 50 H HN 0.526 nan 8.280 nan 0.000 0.551 51 H N -0.265 118.910 119.070 0.175 0.000 2.395 51 H HA 0.032 4.588 4.556 0.000 0.000 0.299 51 H C 2.269 177.670 175.328 0.121 0.000 1.070 51 H CA 1.170 57.291 56.048 0.123 0.000 1.356 51 H CB 0.136 29.948 29.762 0.083 0.000 1.401 51 H HN 0.114 nan 8.280 nan 0.000 0.524 52 S N -0.324 115.533 115.700 0.261 0.000 2.461 52 S HA -0.131 4.339 4.470 0.000 0.000 0.228 52 S C 1.885 176.592 174.600 0.179 0.000 1.005 52 S CA 0.472 58.780 58.200 0.180 0.000 0.942 52 S CB -0.090 63.217 63.200 0.179 0.000 0.776 52 S HN 0.546 nan 8.310 nan 0.000 0.514 53 H N 2.352 121.496 119.070 0.123 0.000 2.357 53 H HA 0.013 4.569 4.556 -0.000 0.000 0.301 53 H C 2.315 177.683 175.328 0.067 0.000 1.082 53 H CA 1.834 57.941 56.048 0.098 0.000 1.342 53 H CB -0.148 29.692 29.762 0.129 0.000 1.389 53 H HN 0.268 nan 8.280 nan 0.000 0.511 54 R N 0.435 121.102 120.500 0.278 0.000 2.140 54 R HA -0.127 4.213 4.340 0.000 0.000 0.250 54 R C 2.606 178.973 176.300 0.112 0.000 1.150 54 R CA 2.076 58.268 56.100 0.153 0.000 0.966 54 R CB -1.110 29.232 30.300 0.070 0.000 0.869 54 R HN 0.386 nan 8.270 nan 0.000 0.445 55 G N 0.587 109.441 108.800 0.090 0.000 2.421 55 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 55 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 55 G C 1.301 176.220 174.900 0.032 0.000 1.171 55 G CA 0.761 45.890 45.100 0.049 0.000 0.775 55 G HN 0.324 nan 8.290 nan 0.000 0.543 56 L N 0.673 121.904 121.223 0.013 0.000 1.997 56 L HA -0.087 4.253 4.340 0.000 0.000 0.216 56 L C 2.823 179.695 176.870 0.003 0.000 1.074 56 L CA 1.602 56.422 54.840 -0.033 0.000 0.763 56 L CB -0.690 41.276 42.059 -0.156 0.000 0.890 56 L HN 0.237 nan 8.230 nan 0.000 0.434 57 L N -1.616 119.644 121.223 0.062 0.000 2.129 57 L HA -0.307 4.033 4.340 0.000 0.000 0.212 57 L C 2.510 179.407 176.870 0.044 0.000 1.087 57 L CA 1.746 56.636 54.840 0.083 0.000 0.757 57 L CB -0.397 41.744 42.059 0.135 0.000 0.896 57 L HN 0.412 nan 8.230 nan 0.000 0.434 58 M N -1.885 117.737 119.600 0.037 0.000 2.160 58 M HA -0.166 4.314 4.480 0.000 0.000 0.264 58 M C 2.369 178.674 176.300 0.009 0.000 1.073 58 M CA 1.548 56.860 55.300 0.020 0.000 1.142 58 M CB -0.279 32.332 32.600 0.019 0.000 1.358 58 M HN 0.237 nan 8.290 nan 0.000 0.422 59 M N 0.122 119.725 119.600 0.005 0.000 2.065 59 M HA -0.196 4.284 4.480 0.000 0.000 0.259 59 M C 2.229 178.526 176.300 -0.005 0.000 1.071 59 M CA 1.558 56.855 55.300 -0.005 0.000 1.109 59 M CB -0.563 32.030 32.600 -0.012 0.000 1.313 59 M HN 0.088 nan 8.290 nan 0.000 0.408 60 V N 0.227 120.140 119.914 -0.002 0.000 2.380 60 V HA -0.245 3.875 4.120 0.000 0.000 0.251 60 V C 2.475 178.573 176.094 0.007 0.000 1.063 60 V CA 2.131 64.432 62.300 0.002 0.000 1.055 60 V CB -1.827 30.000 31.823 0.006 0.000 0.657 60 V HN 0.700 nan 8.190 nan 0.000 0.455 61 G N -1.098 107.707 108.800 0.010 0.000 2.408 61 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 61 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 61 G C 1.518 176.420 174.900 0.004 0.000 1.150 61 G CA 0.918 46.024 45.100 0.009 0.000 0.776 61 G HN 0.506 nan 8.290 nan 0.000 0.542 62 Q N 0.471 120.271 119.800 -0.000 0.000 2.046 62 Q HA 0.042 4.382 4.340 0.000 0.000 0.200 62 Q C 2.480 178.478 176.000 -0.003 0.000 0.975 62 Q CA 1.389 57.189 55.803 -0.005 0.000 0.836 62 Q CB -0.372 28.360 28.738 -0.010 0.000 0.896 62 Q HN 0.443 nan 8.270 nan 0.000 0.428 63 R N -0.208 120.290 120.500 -0.004 0.000 2.241 63 R HA -0.135 4.205 4.340 0.000 0.000 0.224 63 R C 2.220 178.527 176.300 0.012 0.000 1.101 63 R CA 1.237 57.336 56.100 -0.001 0.000 0.995 63 R CB -0.071 30.224 30.300 -0.008 0.000 0.870 63 R HN 0.223 nan 8.270 nan 0.000 0.463 64 R N 0.319 120.825 120.500 0.011 0.000 2.055 64 R HA -0.119 4.221 4.340 0.000 0.000 0.228 64 R C 2.023 178.329 176.300 0.010 0.000 1.143 64 R CA 1.621 57.729 56.100 0.014 0.000 0.945 64 R CB -0.018 30.289 30.300 0.011 0.000 0.841 64 R HN 0.131 nan 8.270 nan 0.000 0.429 65 R N 0.418 120.924 120.500 0.010 0.000 2.062 65 R HA -0.065 4.275 4.340 0.000 0.000 0.231 65 R C 2.197 178.523 176.300 0.043 0.000 1.136 65 R CA 1.013 57.123 56.100 0.017 0.000 0.948 65 R CB -0.914 29.390 30.300 0.006 0.000 0.845 65 R HN 0.149 nan 8.270 nan 0.000 0.430 66 L N 0.708 121.950 121.223 0.032 0.000 2.551 66 L HA -0.051 4.289 4.340 0.000 0.000 0.230 66 L C 1.457 178.377 176.870 0.083 0.000 1.163 66 L CA 1.429 56.300 54.840 0.053 0.000 0.826 66 L CB -0.162 41.907 42.059 0.018 0.000 0.943 66 L HN 0.272 nan 8.230 nan 0.000 0.452 67 L N -2.122 119.131 121.223 0.049 0.000 2.445 67 L HA 0.071 4.411 4.340 0.000 0.000 0.207 67 L C 2.538 179.358 176.870 -0.084 0.000 1.053 67 L CA 0.218 55.075 54.840 0.028 0.000 0.841 67 L CB -0.178 41.913 42.059 0.054 0.000 1.074 67 L HN 0.124 nan 8.230 nan 0.000 0.479 68 R N -0.724 119.731 120.500 -0.075 0.000 2.096 68 R HA -0.252 4.088 4.340 0.000 0.000 0.235 68 R C 2.295 178.519 176.300 -0.126 0.000 1.127 68 R CA 1.910 57.918 56.100 -0.153 0.000 0.968 68 R CB -0.479 29.776 30.300 -0.075 0.000 0.861 68 R HN 0.335 nan 8.270 nan 0.000 0.440 69 Y N 1.526 121.762 120.300 -0.108 0.000 2.030 69 Y HA -0.328 4.222 4.550 -0.000 0.000 0.274 69 Y C 2.041 177.888 175.900 -0.089 0.000 1.153 69 Y CA 2.030 60.083 58.100 -0.077 0.000 1.115 69 Y CB -0.885 37.547 38.460 -0.046 0.000 0.969 69 Y HN 0.136 nan 8.280 nan 0.000 0.488 70 L N 0.976 122.038 121.223 -0.269 0.000 1.997 70 L HA -0.290 4.050 4.340 0.000 0.000 0.216 70 L C 2.672 179.347 176.870 -0.326 0.000 1.074 70 L CA 2.591 57.245 54.840 -0.310 0.000 0.763 70 L CB -1.347 40.688 42.059 -0.039 0.000 0.890 70 L HN 0.519 nan 8.230 nan 0.000 0.434 71 Q N 0.064 119.583 119.800 -0.469 0.000 2.062 71 Q HA -0.328 4.012 4.340 0.000 0.000 0.209 71 Q C 2.480 178.278 176.000 -0.336 0.000 0.996 71 Q CA 2.632 58.016 55.803 -0.698 0.000 0.859 71 Q CB -0.377 27.665 28.738 -1.161 0.000 0.920 71 Q HN 0.636 nan 8.270 nan 0.000 0.415 72 R N -0.194 120.125 120.500 -0.300 0.000 2.073 72 R HA -0.144 4.196 4.340 0.000 0.000 0.234 72 R C 2.169 178.348 176.300 -0.202 0.000 1.134 72 R CA 1.711 57.689 56.100 -0.203 0.000 0.952 72 R CB -0.040 30.167 30.300 -0.154 0.000 0.850 72 R HN 0.228 nan 8.270 nan 0.000 0.433 73 E N 0.348 120.352 120.200 -0.327 0.000 2.006 73 E HA -0.121 4.229 4.350 0.000 0.000 0.192 73 E C 0.073 176.581 176.600 -0.154 0.000 0.993 73 E CA 1.016 57.248 56.400 -0.280 0.000 0.808 73 E CB -0.158 29.245 29.700 -0.494 0.000 0.764 73 E HN 0.349 nan 8.360 nan 0.000 0.449 74 D N 0.357 120.674 120.400 -0.137 0.000 2.408 74 D HA 0.095 4.735 4.640 0.000 0.000 0.261 74 D C -1.880 174.439 176.300 0.032 0.000 1.190 74 D CA -2.084 51.893 54.000 -0.038 0.000 0.910 74 D CB 1.582 42.372 40.800 -0.017 0.000 1.097 74 D HN -0.184 nan 8.370 nan 0.000 0.522 75 P HA -0.202 nan 4.420 nan 0.000 0.216 75 P C 1.156 178.565 177.300 0.182 0.000 1.153 75 P CA 0.977 64.177 63.100 0.167 0.000 0.858 75 P CB 0.776 32.537 31.700 0.103 0.000 0.789 76 E N 1.695 121.946 120.200 0.086 0.000 2.002 76 E HA -0.237 4.113 4.350 0.000 0.000 0.213 76 E C 2.332 178.960 176.600 0.047 0.000 1.024 76 E CA 2.177 58.606 56.400 0.048 0.000 0.876 76 E CB -1.122 28.597 29.700 0.031 0.000 0.799 76 E HN 0.220 nan 8.360 nan 0.000 0.497 77 R N -0.345 120.189 120.500 0.056 0.000 2.226 77 R HA -0.259 4.081 4.340 0.000 0.000 0.246 77 R C 2.455 178.807 176.300 0.087 0.000 1.161 77 R CA 1.774 57.910 56.100 0.061 0.000 0.997 77 R CB -1.068 29.271 30.300 0.066 0.000 0.870 77 R HN 0.402 nan 8.270 nan 0.000 0.465 78 Y N 2.250 122.548 120.300 -0.004 0.000 2.092 78 Y HA -0.092 4.458 4.550 0.000 0.000 0.282 78 Y C 2.141 178.044 175.900 0.005 0.000 1.126 78 Y CA 1.493 59.589 58.100 -0.006 0.000 1.111 78 Y CB -0.433 38.012 38.460 -0.025 0.000 0.987 78 Y HN -0.062 nan 8.280 nan 0.000 0.489 79 R N 0.560 120.771 120.500 -0.482 0.000 2.139 79 R HA -0.167 4.173 4.340 0.000 0.000 0.243 79 R C 2.489 178.637 176.300 -0.254 0.000 1.145 79 R CA 1.287 57.087 56.100 -0.499 0.000 0.976 79 R CB -0.780 29.376 30.300 -0.240 0.000 0.866 79 R HN 0.480 nan 8.270 nan 0.000 0.449 80 A N 1.528 124.273 122.820 -0.125 0.000 1.858 80 A HA -0.152 4.168 4.320 0.000 0.000 0.216 80 A C 2.130 179.703 177.584 -0.017 0.000 1.190 80 A CA 1.169 53.178 52.037 -0.047 0.000 0.617 80 A CB -0.533 18.465 19.000 -0.003 0.000 0.827 80 A HN 0.251 nan 8.150 nan 0.000 0.443 81 L N -0.681 120.545 121.223 0.005 0.000 2.131 81 L HA -0.097 4.243 4.340 0.000 0.000 0.210 81 L C 2.033 178.906 176.870 0.005 0.000 1.092 81 L CA 1.499 56.377 54.840 0.064 0.000 0.759 81 L CB -0.313 41.805 42.059 0.099 0.000 0.903 81 L HN 0.334 nan 8.230 nan 0.000 0.435 82 I N -0.382 120.117 120.570 -0.118 0.000 2.286 82 I HA -0.204 3.966 4.170 0.000 0.000 0.245 82 I C 2.464 178.531 176.117 -0.084 0.000 1.104 82 I CA 1.257 62.474 61.300 -0.139 0.000 1.397 82 I CB -0.681 37.110 38.000 -0.348 0.000 1.072 82 I HN 0.504 nan 8.210 nan 0.000 0.417 83 E N 0.745 120.893 120.200 -0.088 0.000 2.047 83 E HA -0.240 4.110 4.350 0.000 0.000 0.191 83 E C 2.192 178.792 176.600 0.000 0.000 0.987 83 E CA 0.973 57.345 56.400 -0.046 0.000 0.799 83 E CB 0.081 29.752 29.700 -0.049 0.000 0.752 83 E HN 0.269 nan 8.360 nan 0.000 0.449 84 K N 0.263 120.681 120.400 0.031 0.000 2.032 84 K HA -0.184 4.136 4.320 0.000 0.000 0.218 84 K C 2.158 178.830 176.600 0.120 0.000 1.054 84 K CA 1.745 58.089 56.287 0.095 0.000 0.941 84 K CB -0.188 32.426 32.500 0.191 0.000 0.720 84 K HN 0.225 nan 8.250 nan 0.000 0.449 85 L N -0.159 121.126 121.223 0.102 0.000 2.554 85 L HA 0.084 4.424 4.340 0.000 0.000 0.226 85 L C 0.634 177.519 176.870 0.025 0.000 1.137 85 L CA 0.197 55.072 54.840 0.058 0.000 0.863 85 L CB -0.276 41.772 42.059 -0.017 0.000 0.985 85 L HN 0.425 nan 8.230 nan 0.000 0.451 86 G N 1.871 110.680 108.800 0.015 0.000 2.349 86 G HA2 -0.242 3.718 3.960 0.000 0.000 0.223 86 G HA3 -0.242 3.718 3.960 0.000 0.000 0.223 86 G C -0.385 174.513 174.900 -0.002 0.000 0.736 86 G CA 0.197 45.298 45.100 0.001 0.000 1.073 86 G HN 0.294 nan 8.290 nan 0.000 0.308 87 I N 0.557 121.122 120.570 -0.009 0.000 3.631 87 I HA 0.745 4.915 4.170 0.000 0.000 0.294 87 I C 0.671 176.790 176.117 0.003 0.000 1.154 87 I CA -1.605 59.695 61.300 0.001 0.000 1.092 87 I CB 1.466 39.471 38.000 0.009 0.000 1.367 87 I HN 0.566 nan 8.210 nan 0.000 0.470 88 R N 0.865 121.375 120.500 0.017 0.000 1.385 88 R HA -0.068 4.272 4.340 0.000 0.000 0.414 88 R C -0.581 175.729 176.300 0.017 0.000 1.295 88 R CA 0.367 56.481 56.100 0.024 0.000 0.975 88 R CB -1.172 29.140 30.300 0.021 0.000 3.046 88 R HN 1.011 nan 8.270 nan 0.000 0.499 89 G N 0.000 108.812 108.800 0.019 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.109 45.100 0.015 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925