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 2b9o_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 0.000 177.285 177.300 -0.024 0.000 1.155 2 P CA 0.000 63.080 63.100 -0.033 0.000 0.800 2 P CB 0.000 31.680 31.700 -0.034 0.000 0.726 3 I N -0.833 119.721 120.570 -0.026 0.000 2.452 3 I HA 0.428 4.598 4.170 0.000 0.000 0.287 3 I C 0.390 176.497 176.117 -0.018 0.000 1.079 3 I CA 0.046 61.333 61.300 -0.021 0.000 1.387 3 I CB -0.153 37.832 38.000 -0.024 0.000 1.404 3 I HN 0.179 nan 8.210 nan 0.000 0.522 4 T N 4.421 118.967 114.554 -0.012 0.000 2.904 4 T HA 0.241 4.591 4.350 0.000 0.000 0.290 4 T C 1.068 175.762 174.700 -0.009 0.000 1.018 4 T CA -0.735 61.359 62.100 -0.010 0.000 1.075 4 T CB 1.278 70.142 68.868 -0.006 0.000 0.986 4 T HN 0.568 nan 8.240 nan 0.000 0.523 5 K N 1.045 121.440 120.400 -0.008 0.000 2.097 5 K HA -0.116 4.204 4.320 0.000 0.000 0.205 5 K C 2.366 178.964 176.600 -0.004 0.000 1.050 5 K CA 1.157 57.440 56.287 -0.008 0.000 0.938 5 K CB 0.058 32.554 32.500 -0.007 0.000 0.718 5 K HN 0.719 nan 8.250 nan 0.000 0.442 6 E N 1.336 121.535 120.200 -0.002 0.000 2.285 6 E HA -0.175 4.175 4.350 0.000 0.000 0.194 6 E C 1.304 177.906 176.600 0.003 0.000 0.997 6 E CA 1.014 57.414 56.400 0.001 0.000 0.845 6 E CB -0.034 29.667 29.700 0.001 0.000 0.782 6 E HN 0.379 nan 8.360 nan 0.000 0.491 7 E N 1.262 121.463 120.200 0.002 0.000 2.072 7 E HA -0.125 4.225 4.350 0.000 0.000 0.191 7 E C 2.078 178.681 176.600 0.005 0.000 0.985 7 E CA 0.904 57.307 56.400 0.005 0.000 0.801 7 E CB -0.013 29.688 29.700 0.002 0.000 0.750 7 E HN 0.188 nan 8.360 nan 0.000 0.452 8 K N 0.615 121.013 120.400 -0.003 0.000 2.057 8 K HA -0.185 4.135 4.320 0.000 0.000 0.207 8 K C 2.252 178.850 176.600 -0.003 0.000 1.049 8 K CA 1.154 57.435 56.287 -0.010 0.000 0.931 8 K CB 0.186 32.676 32.500 -0.016 0.000 0.714 8 K HN 0.010 nan 8.250 nan 0.000 0.440 9 Q N 0.598 120.400 119.800 0.002 0.000 2.123 9 Q HA -0.161 4.179 4.340 0.000 0.000 0.199 9 Q C 1.917 177.928 176.000 0.018 0.000 0.966 9 Q CA 1.574 57.381 55.803 0.007 0.000 0.845 9 Q CB -0.001 28.740 28.738 0.005 0.000 0.907 9 Q HN 0.339 nan 8.270 nan 0.000 0.439 10 K N -0.123 120.290 120.400 0.021 0.000 2.283 10 K HA -0.049 4.271 4.320 0.000 0.000 0.202 10 K C 1.734 178.371 176.600 0.061 0.000 1.048 10 K CA 1.103 57.409 56.287 0.031 0.000 0.948 10 K CB -0.347 32.168 32.500 0.024 0.000 0.742 10 K HN -0.080 nan 8.250 nan 0.000 0.458 11 V N 0.990 120.946 119.914 0.070 0.000 2.407 11 V HA -0.075 4.045 4.120 0.000 0.000 0.245 11 V C 2.248 178.436 176.094 0.156 0.000 1.041 11 V CA 1.385 63.763 62.300 0.130 0.000 1.040 11 V CB -0.328 31.524 31.823 0.047 0.000 0.671 11 V HN 0.289 nan 8.190 nan 0.000 0.455 12 I N -0.305 120.300 120.570 0.058 0.000 2.286 12 I HA -0.231 3.939 4.170 0.000 0.000 0.248 12 I C 2.684 178.830 176.117 0.049 0.000 1.115 12 I CA 1.215 62.536 61.300 0.035 0.000 1.392 12 I CB -0.359 37.639 38.000 -0.003 0.000 1.065 12 I HN 0.305 nan 8.210 nan 0.000 0.418 13 Q N 0.279 120.104 119.800 0.041 0.000 2.119 13 Q HA -0.241 4.099 4.340 0.000 0.000 0.201 13 Q C 2.065 178.078 176.000 0.022 0.000 0.972 13 Q CA 1.431 57.245 55.803 0.020 0.000 0.847 13 Q CB -0.203 28.543 28.738 0.013 0.000 0.903 13 Q HN 0.489 nan 8.270 nan 0.000 0.433 14 E N -0.243 119.996 120.200 0.066 0.000 2.077 14 E HA -0.123 4.226 4.350 0.000 0.000 0.193 14 E C 1.330 177.883 176.600 -0.078 0.000 0.989 14 E CA 1.057 57.459 56.400 0.004 0.000 0.800 14 E CB -0.039 29.694 29.700 0.054 0.000 0.746 14 E HN 0.235 nan 8.360 nan 0.000 0.452 15 F N 0.151 120.063 119.950 -0.063 0.000 2.619 15 F HA 0.351 4.878 4.527 -0.000 0.000 0.293 15 F C 0.887 176.614 175.800 -0.120 0.000 1.119 15 F CA 0.278 58.235 58.000 -0.072 0.000 1.445 15 F CB -0.114 38.850 39.000 -0.058 0.000 1.119 15 F HN -0.079 nan 8.300 nan 0.000 0.573 16 A N 0.804 123.621 122.820 -0.006 0.000 2.520 16 A HA 0.130 4.450 4.320 0.000 0.000 0.245 16 A C 1.332 178.788 177.584 -0.213 0.000 1.072 16 A CA -0.237 51.672 52.037 -0.212 0.000 0.761 16 A CB 0.234 19.099 19.000 -0.226 0.000 1.004 16 A HN 0.435 nan 8.150 nan 0.000 0.499 17 R N 1.117 121.423 120.500 -0.323 0.000 2.161 17 R HA 0.091 4.431 4.340 0.000 0.000 0.213 17 R C -0.571 175.738 176.300 0.015 0.000 1.055 17 R CA 0.838 56.883 56.100 -0.091 0.000 0.996 17 R CB -0.035 30.313 30.300 0.081 0.000 0.901 17 R HN 0.787 nan 8.270 nan 0.000 0.456 18 F N -0.113 119.856 119.950 0.032 0.000 2.529 18 F HA 0.532 5.059 4.527 0.000 0.000 0.320 18 F C -2.742 173.074 175.800 0.026 0.000 1.118 18 F CA -4.059 53.956 58.000 0.025 0.000 0.915 18 F CB 0.732 39.747 39.000 0.025 0.000 1.161 18 F HN -0.345 nan 8.300 nan 0.000 0.445 19 P HA 0.260 nan 4.420 nan 0.000 0.258 19 P C 0.724 178.105 177.300 0.136 0.000 1.214 19 P CA 0.768 63.923 63.100 0.091 0.000 0.872 19 P CB 0.352 32.098 31.700 0.077 0.000 0.890 20 G N 2.563 111.424 108.800 0.101 0.000 2.321 20 G HA2 -0.163 3.797 3.960 0.000 0.000 0.174 20 G HA3 -0.163 3.797 3.960 0.000 0.000 0.174 20 G C -0.037 174.952 174.900 0.148 0.000 1.008 20 G CA -0.555 44.623 45.100 0.131 0.000 0.739 20 G HN 0.493 nan 8.290 nan 0.000 0.502 21 D N 2.385 122.786 120.400 0.000 0.000 2.545 21 D HA 0.306 4.946 4.640 0.000 0.000 0.227 21 D C 2.001 178.270 176.300 -0.051 0.000 1.150 21 D CA 0.754 54.672 54.000 -0.137 0.000 1.046 21 D CB 0.268 40.619 40.800 -0.747 0.000 1.098 21 D HN 0.353 nan 8.370 nan 0.000 0.502 22 T N -0.475 114.096 114.554 0.029 0.000 3.043 22 T HA 0.176 4.526 4.350 0.000 0.000 0.263 22 T C 0.997 175.704 174.700 0.010 0.000 1.094 22 T CA 0.094 62.203 62.100 0.015 0.000 1.127 22 T CB 0.403 69.288 68.868 0.027 0.000 0.905 22 T HN 0.246 nan 8.240 nan 0.000 0.490 23 G N -0.001 108.819 108.800 0.034 0.000 2.704 23 G HA2 0.531 4.491 3.960 0.000 0.000 0.280 23 G HA3 0.531 4.491 3.960 0.000 0.000 0.280 23 G C -1.236 173.700 174.900 0.060 0.000 1.499 23 G CA -0.303 44.814 45.100 0.029 0.000 1.146 23 G HN 0.402 nan 8.290 nan 0.000 0.558 24 S N 0.742 116.467 115.700 0.042 0.000 2.611 24 S HA 0.550 5.020 4.470 0.000 0.000 0.268 24 S C 1.557 176.192 174.600 0.058 0.000 1.156 24 S CA 0.322 58.571 58.200 0.081 0.000 0.817 24 S CB 0.769 64.049 63.200 0.134 0.000 1.122 24 S HN 0.547 nan 8.310 nan 0.000 0.466 25 T N 2.460 117.074 114.554 0.100 0.000 2.680 25 T HA -0.173 4.177 4.350 0.000 0.000 0.268 25 T C 1.393 176.140 174.700 0.078 0.000 1.033 25 T CA 2.175 64.342 62.100 0.111 0.000 1.152 25 T CB -0.501 68.480 68.868 0.189 0.000 0.859 25 T HN 0.663 nan 8.240 nan 0.000 0.452 26 E N 0.755 121.005 120.200 0.084 0.000 2.110 26 E HA -0.051 4.299 4.350 0.000 0.000 0.193 26 E C 2.465 179.045 176.600 -0.033 0.000 0.988 26 E CA 0.718 57.179 56.400 0.103 0.000 0.804 26 E CB -0.699 29.078 29.700 0.127 0.000 0.745 26 E HN 0.435 nan 8.360 nan 0.000 0.458 27 V N 2.143 122.021 119.914 -0.061 0.000 2.379 27 V HA -0.183 3.937 4.120 0.000 0.000 0.243 27 V C 2.436 178.438 176.094 -0.154 0.000 1.035 27 V CA 1.141 63.362 62.300 -0.131 0.000 1.035 27 V CB -0.494 31.287 31.823 -0.071 0.000 0.673 27 V HN 0.142 nan 8.190 nan 0.000 0.457 28 Q N 0.557 120.307 119.800 -0.083 0.000 1.985 28 Q HA -0.186 4.154 4.340 0.000 0.000 0.207 28 Q C 2.414 178.356 176.000 -0.096 0.000 0.996 28 Q CA 2.042 57.804 55.803 -0.068 0.000 0.851 28 Q CB -1.271 27.451 28.738 -0.026 0.000 0.921 28 Q HN 0.526 nan 8.270 nan 0.000 0.418 29 V N 1.973 121.836 119.914 -0.085 0.000 2.287 29 V HA -0.276 3.844 4.120 0.000 0.000 0.248 29 V C 2.582 178.557 176.094 -0.199 0.000 1.053 29 V CA 1.952 64.200 62.300 -0.087 0.000 1.027 29 V CB -1.385 30.428 31.823 -0.017 0.000 0.646 29 V HN 0.427 nan 8.190 nan 0.000 0.447 30 A N -0.334 122.239 122.820 -0.413 0.000 1.908 30 A HA -0.198 4.122 4.320 0.000 0.000 0.218 30 A C 2.160 179.522 177.584 -0.370 0.000 1.181 30 A CA 2.041 53.657 52.037 -0.703 0.000 0.627 30 A CB -0.563 17.532 19.000 -1.507 0.000 0.818 30 A HN 0.422 nan 8.150 nan 0.000 0.445 31 L N -0.443 120.626 121.223 -0.257 0.000 2.005 31 L HA -0.121 4.219 4.340 0.000 0.000 0.207 31 L C 2.562 179.369 176.870 -0.105 0.000 1.072 31 L CA 1.643 56.393 54.840 -0.149 0.000 0.744 31 L CB -0.659 41.334 42.059 -0.110 0.000 0.895 31 L HN 0.405 nan 8.230 nan 0.000 0.433 32 L N -1.818 119.349 121.223 -0.093 0.000 2.046 32 L HA -0.191 4.149 4.340 0.000 0.000 0.208 32 L C 2.338 179.179 176.870 -0.049 0.000 1.077 32 L CA 1.496 56.301 54.840 -0.058 0.000 0.747 32 L CB -1.198 40.835 42.059 -0.043 0.000 0.896 32 L HN 0.261 nan 8.230 nan 0.000 0.432 33 T N 0.621 115.137 114.554 -0.063 0.000 2.777 33 T HA -0.178 4.172 4.350 0.000 0.000 0.266 33 T C 1.925 176.604 174.700 -0.035 0.000 1.040 33 T CA 1.473 63.548 62.100 -0.041 0.000 1.141 33 T CB -0.286 68.557 68.868 -0.041 0.000 0.868 33 T HN 0.286 nan 8.240 nan 0.000 0.444 34 L N 0.896 122.085 121.223 -0.057 0.000 2.017 34 L HA -0.074 4.266 4.340 0.000 0.000 0.208 34 L C 2.537 179.391 176.870 -0.027 0.000 1.073 34 L CA 1.627 56.444 54.840 -0.038 0.000 0.745 34 L CB -0.227 41.800 42.059 -0.054 0.000 0.894 34 L HN 0.043 nan 8.230 nan 0.000 0.432 35 R N -0.385 120.094 120.500 -0.035 0.000 2.237 35 R HA -0.063 4.277 4.340 0.000 0.000 0.219 35 R C 2.221 178.515 176.300 -0.010 0.000 1.080 35 R CA 1.444 57.528 56.100 -0.026 0.000 0.995 35 R CB -0.292 29.988 30.300 -0.032 0.000 0.875 35 R HN 0.485 nan 8.270 nan 0.000 0.462 36 I N 0.395 120.961 120.570 -0.007 0.000 2.716 36 I HA -0.168 4.002 4.170 0.000 0.000 0.259 36 I C 1.096 177.226 176.117 0.021 0.000 1.172 36 I CA 1.160 62.466 61.300 0.009 0.000 1.478 36 I CB 0.123 38.126 38.000 0.006 0.000 1.104 36 I HN 0.210 nan 8.210 nan 0.000 0.439 37 N N 0.287 118.996 118.700 0.015 0.000 2.424 37 N HA -0.013 4.727 4.740 0.000 0.000 0.178 37 N C 0.953 176.478 175.510 0.025 0.000 1.060 37 N CA 0.145 53.208 53.050 0.021 0.000 0.901 37 N CB 0.303 38.800 38.487 0.016 0.000 0.979 37 N HN 0.253 nan 8.380 nan 0.000 0.451 38 R N 0.336 120.848 120.500 0.021 0.000 2.546 38 R HA 0.207 4.547 4.340 0.000 0.000 0.320 38 R C 0.872 177.195 176.300 0.038 0.000 1.021 38 R CA 0.008 56.123 56.100 0.024 0.000 1.088 38 R CB -0.192 30.111 30.300 0.005 0.000 1.278 38 R HN 0.222 nan 8.270 nan 0.000 0.557 39 L N -0.061 121.195 121.223 0.055 0.000 2.445 39 L HA 0.199 4.539 4.340 0.000 0.000 0.207 39 L C 1.572 178.546 176.870 0.173 0.000 1.053 39 L CA 0.466 55.364 54.840 0.097 0.000 0.841 39 L CB 0.318 42.411 42.059 0.056 0.000 1.074 39 L HN 0.055 nan 8.230 nan 0.000 0.479 40 S N 0.029 115.795 115.700 0.111 0.000 2.383 40 S HA -0.202 4.268 4.470 0.000 0.000 0.227 40 S C 1.594 176.235 174.600 0.067 0.000 1.026 40 S CA 1.486 59.744 58.200 0.097 0.000 0.981 40 S CB -0.089 63.155 63.200 0.073 0.000 0.818 40 S HN 0.420 nan 8.310 nan 0.000 0.472 41 E N 1.699 121.936 120.200 0.062 0.000 2.118 41 E HA -0.246 4.104 4.350 0.000 0.000 0.195 41 E C 1.702 178.328 176.600 0.044 0.000 0.992 41 E CA 1.873 58.299 56.400 0.043 0.000 0.804 41 E CB -0.443 29.280 29.700 0.039 0.000 0.741 41 E HN 0.785 nan 8.360 nan 0.000 0.458 42 H N -0.737 118.323 119.070 -0.017 0.000 2.462 42 H HA 0.093 4.649 4.556 0.000 0.000 0.292 42 H C 1.642 176.963 175.328 -0.012 0.000 1.049 42 H CA 1.442 57.462 56.048 -0.046 0.000 1.334 42 H CB -0.051 29.670 29.762 -0.068 0.000 1.404 42 H HN 0.256 nan 8.280 nan 0.000 0.544 43 L N -0.367 120.711 121.223 -0.242 0.000 2.446 43 L HA 0.075 4.415 4.340 0.000 0.000 0.219 43 L C 2.350 179.126 176.870 -0.156 0.000 1.116 43 L CA 0.425 55.112 54.840 -0.255 0.000 0.844 43 L CB -0.058 41.978 42.059 -0.039 0.000 0.970 43 L HN 0.164 nan 8.230 nan 0.000 0.457 44 K N -0.351 119.992 120.400 -0.095 0.000 2.025 44 K HA -0.041 4.279 4.320 0.000 0.000 0.207 44 K C 0.578 177.143 176.600 -0.059 0.000 1.049 44 K CA 0.690 56.941 56.287 -0.060 0.000 0.933 44 K CB 0.126 32.608 32.500 -0.029 0.000 0.714 44 K HN -0.022 nan 8.250 nan 0.000 0.438 45 V N 0.941 120.820 119.914 -0.058 0.000 2.686 45 V HA 0.053 4.173 4.120 0.000 0.000 0.295 45 V C -0.198 175.887 176.094 -0.016 0.000 1.057 45 V CA -0.240 62.043 62.300 -0.027 0.000 1.012 45 V CB 1.084 32.902 31.823 -0.008 0.000 1.006 45 V HN 0.574 nan 8.190 nan 0.000 0.477 46 H N 1.041 120.016 119.070 -0.159 0.000 2.973 46 H HA -0.138 4.418 4.556 -0.000 0.000 0.285 46 H C 1.436 176.627 175.328 -0.228 0.000 1.277 46 H CA 0.645 56.573 56.048 -0.199 0.000 1.137 46 H CB -1.229 28.327 29.762 -0.344 0.000 1.326 46 H HN 0.803 nan 8.280 nan 0.000 0.398 47 K N 0.327 120.651 120.400 -0.127 0.000 2.144 47 K HA -0.179 4.141 4.320 0.000 0.000 0.209 47 K C 0.573 177.014 176.600 -0.264 0.000 1.047 47 K CA 1.674 57.870 56.287 -0.152 0.000 0.927 47 K CB -0.036 32.408 32.500 -0.095 0.000 0.716 47 K HN 0.384 nan 8.250 nan 0.000 0.454 48 K N 1.426 121.640 120.400 -0.311 0.000 3.016 48 K HA 0.056 4.376 4.320 0.000 0.000 0.226 48 K C -0.582 175.714 176.600 -0.506 0.000 1.245 48 K CA -0.088 55.870 56.287 -0.549 0.000 1.174 48 K CB 0.539 32.935 32.500 -0.172 0.000 1.572 48 K HN -0.013 nan 8.250 nan 0.000 0.462 49 D N 1.083 121.244 120.400 -0.400 0.000 2.970 49 D HA 0.038 4.678 4.640 0.000 0.000 0.282 49 D C 0.676 176.984 176.300 0.012 0.000 1.291 49 D CA -0.204 53.751 54.000 -0.076 0.000 0.967 49 D CB 0.202 41.113 40.800 0.185 0.000 1.017 49 D HN 0.362 nan 8.370 nan 0.000 0.512 50 H N -0.253 118.925 119.070 0.180 0.000 2.521 50 H HA -0.070 4.486 4.556 -0.000 0.000 0.286 50 H C 0.934 176.329 175.328 0.112 0.000 1.034 50 H CA 0.904 57.036 56.048 0.140 0.000 1.278 50 H CB 0.310 30.100 29.762 0.047 0.000 1.386 50 H HN 0.498 nan 8.280 nan 0.000 0.567 51 H N -0.296 118.885 119.070 0.185 0.000 2.448 51 H HA 0.047 4.603 4.556 -0.000 0.000 0.292 51 H C 2.048 177.444 175.328 0.113 0.000 1.035 51 H CA 1.217 57.343 56.048 0.129 0.000 1.349 51 H CB 0.495 30.314 29.762 0.095 0.000 1.425 51 H HN 0.114 nan 8.280 nan 0.000 0.539 52 S N -0.845 115.013 115.700 0.263 0.000 2.503 52 S HA -0.075 4.395 4.470 0.000 0.000 0.217 52 S C 1.780 176.495 174.600 0.192 0.000 0.999 52 S CA 0.066 58.381 58.200 0.191 0.000 0.914 52 S CB 0.089 63.405 63.200 0.194 0.000 0.782 52 S HN 0.592 nan 8.310 nan 0.000 0.520 53 H N 2.123 121.265 119.070 0.120 0.000 2.363 53 H HA 0.104 4.660 4.556 0.000 0.000 0.301 53 H C 2.459 177.829 175.328 0.070 0.000 1.074 53 H CA 1.029 57.133 56.048 0.092 0.000 1.354 53 H CB -0.039 29.777 29.762 0.089 0.000 1.397 53 H HN 0.160 nan 8.280 nan 0.000 0.516 54 R N 1.022 121.517 120.500 -0.009 0.000 2.096 54 R HA -0.073 4.267 4.340 0.000 0.000 0.235 54 R C 2.338 178.601 176.300 -0.062 0.000 1.127 54 R CA 1.343 57.394 56.100 -0.081 0.000 0.968 54 R CB -0.858 29.434 30.300 -0.014 0.000 0.861 54 R HN 0.432 nan 8.270 nan 0.000 0.440 55 G N 1.218 110.015 108.800 -0.004 0.000 2.484 55 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 55 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 55 G C 1.465 176.354 174.900 -0.017 0.000 1.130 55 G CA 0.519 45.620 45.100 0.000 0.000 0.784 55 G HN 0.367 nan 8.290 nan 0.000 0.543 56 L N -0.154 121.052 121.223 -0.028 0.000 2.044 56 L HA 0.149 4.489 4.340 0.000 0.000 0.205 56 L C 2.464 179.291 176.870 -0.071 0.000 1.075 56 L CA 1.284 56.103 54.840 -0.035 0.000 0.747 56 L CB -0.361 41.693 42.059 -0.007 0.000 0.903 56 L HN 0.074 nan 8.230 nan 0.000 0.435 57 L N -0.475 120.663 121.223 -0.141 0.000 2.131 57 L HA -0.181 4.159 4.340 0.000 0.000 0.210 57 L C 2.462 179.290 176.870 -0.070 0.000 1.092 57 L CA 1.824 56.585 54.840 -0.131 0.000 0.759 57 L CB -0.788 41.149 42.059 -0.204 0.000 0.903 57 L HN 0.345 nan 8.230 nan 0.000 0.435 58 M N -2.021 117.544 119.600 -0.057 0.000 2.086 58 M HA -0.275 4.205 4.480 0.000 0.000 0.261 58 M C 2.272 178.556 176.300 -0.026 0.000 1.067 58 M CA 1.744 57.024 55.300 -0.034 0.000 1.116 58 M CB -0.577 32.007 32.600 -0.026 0.000 1.348 58 M HN 0.316 nan 8.290 nan 0.000 0.407 59 M N 0.620 120.204 119.600 -0.026 0.000 2.229 59 M HA -0.122 4.358 4.480 0.000 0.000 0.264 59 M C 1.841 178.132 176.300 -0.016 0.000 1.063 59 M CA 1.399 56.687 55.300 -0.020 0.000 1.114 59 M CB -0.328 32.260 32.600 -0.019 0.000 1.387 59 M HN 0.099 nan 8.290 nan 0.000 0.420 60 V N 0.524 120.427 119.914 -0.020 0.000 2.343 60 V HA -0.201 3.919 4.120 0.000 0.000 0.247 60 V C 2.655 178.747 176.094 -0.003 0.000 1.051 60 V CA 2.042 64.336 62.300 -0.010 0.000 1.036 60 V CB -1.789 30.025 31.823 -0.017 0.000 0.654 60 V HN 0.677 nan 8.190 nan 0.000 0.451 61 G N -1.257 107.538 108.800 -0.009 0.000 2.484 61 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 61 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 61 G C 1.498 176.399 174.900 0.001 0.000 1.130 61 G CA 0.723 45.822 45.100 -0.002 0.000 0.784 61 G HN 0.483 nan 8.290 nan 0.000 0.543 62 Q N 0.563 120.361 119.800 -0.004 0.000 2.079 62 Q HA 0.066 4.406 4.340 0.000 0.000 0.200 62 Q C 2.622 178.626 176.000 0.006 0.000 0.974 62 Q CA 1.075 56.876 55.803 -0.004 0.000 0.840 62 Q CB -0.230 28.501 28.738 -0.011 0.000 0.898 62 Q HN 0.407 nan 8.270 nan 0.000 0.430 63 R N 0.022 120.528 120.500 0.009 0.000 2.082 63 R HA -0.189 4.151 4.340 0.000 0.000 0.234 63 R C 2.437 178.765 176.300 0.047 0.000 1.136 63 R CA 2.030 58.144 56.100 0.023 0.000 0.935 63 R CB -0.547 29.765 30.300 0.019 0.000 0.842 63 R HN 0.424 nan 8.270 nan 0.000 0.430 64 R N 0.705 121.232 120.500 0.045 0.000 2.117 64 R HA -0.163 4.177 4.340 0.000 0.000 0.243 64 R C 2.090 178.423 176.300 0.055 0.000 1.143 64 R CA 1.787 57.922 56.100 0.060 0.000 0.968 64 R CB -0.420 29.907 30.300 0.045 0.000 0.863 64 R HN 0.121 nan 8.270 nan 0.000 0.444 65 R N 0.091 120.614 120.500 0.039 0.000 2.115 65 R HA 0.076 4.416 4.340 0.000 0.000 0.226 65 R C 2.201 178.536 176.300 0.057 0.000 1.100 65 R CA 0.712 56.833 56.100 0.035 0.000 0.980 65 R CB -0.075 30.235 30.300 0.017 0.000 0.875 65 R HN 0.171 nan 8.270 nan 0.000 0.445 66 L N 0.511 121.770 121.223 0.060 0.000 2.056 66 L HA -0.117 4.223 4.340 0.000 0.000 0.207 66 L C 2.121 179.076 176.870 0.142 0.000 1.078 66 L CA 1.622 56.518 54.840 0.093 0.000 0.749 66 L CB -0.923 41.174 42.059 0.064 0.000 0.901 66 L HN 0.256 nan 8.230 nan 0.000 0.433 67 L N -0.733 120.570 121.223 0.132 0.000 2.042 67 L HA -0.242 4.098 4.340 0.000 0.000 0.210 67 L C 2.764 179.604 176.870 -0.050 0.000 1.076 67 L CA 1.192 56.146 54.840 0.190 0.000 0.749 67 L CB -0.507 41.729 42.059 0.295 0.000 0.893 67 L HN 0.249 nan 8.230 nan 0.000 0.432 68 R N -0.646 119.838 120.500 -0.026 0.000 2.091 68 R HA -0.273 4.067 4.340 0.000 0.000 0.238 68 R C 2.488 178.728 176.300 -0.099 0.000 1.136 68 R CA 1.974 58.018 56.100 -0.093 0.000 0.959 68 R CB -0.521 29.773 30.300 -0.009 0.000 0.856 68 R HN 0.322 nan 8.270 nan 0.000 0.437 69 Y N 0.603 120.838 120.300 -0.107 0.000 2.145 69 Y HA -0.213 4.337 4.550 0.000 0.000 0.286 69 Y C 1.840 177.679 175.900 -0.102 0.000 1.145 69 Y CA 1.680 59.732 58.100 -0.080 0.000 1.148 69 Y CB -0.404 38.035 38.460 -0.035 0.000 0.981 69 Y HN 0.164 nan 8.280 nan 0.000 0.507 70 L N 0.671 121.750 121.223 -0.240 0.000 2.141 70 L HA -0.151 4.189 4.340 0.000 0.000 0.209 70 L C 2.482 179.135 176.870 -0.361 0.000 1.094 70 L CA 1.935 56.602 54.840 -0.289 0.000 0.763 70 L CB -0.839 41.230 42.059 0.018 0.000 0.908 70 L HN 0.443 nan 8.230 nan 0.000 0.437 71 Q N -0.682 118.757 119.800 -0.602 0.000 2.172 71 Q HA -0.229 4.111 4.340 0.000 0.000 0.200 71 Q C 2.352 178.165 176.000 -0.313 0.000 0.964 71 Q CA 1.235 56.695 55.803 -0.571 0.000 0.855 71 Q CB -0.054 28.152 28.738 -0.886 0.000 0.918 71 Q HN 0.519 nan 8.270 nan 0.000 0.444 72 R N -0.100 120.221 120.500 -0.299 0.000 2.120 72 R HA -0.153 4.187 4.340 0.000 0.000 0.234 72 R C 1.412 177.578 176.300 -0.223 0.000 1.123 72 R CA 1.733 57.708 56.100 -0.209 0.000 0.975 72 R CB 0.124 30.337 30.300 -0.145 0.000 0.866 72 R HN 0.250 nan 8.270 nan 0.000 0.446 73 E N -0.152 119.843 120.200 -0.342 0.000 2.075 73 E HA -0.011 4.339 4.350 0.000 0.000 0.193 73 E C -0.165 176.330 176.600 -0.175 0.000 0.950 73 E CA 0.498 56.725 56.400 -0.287 0.000 0.859 73 E CB -0.016 29.409 29.700 -0.458 0.000 0.846 73 E HN 0.176 nan 8.360 nan 0.000 0.467 74 D N 1.122 121.421 120.400 -0.168 0.000 2.404 74 D HA 0.152 4.792 4.640 0.000 0.000 0.267 74 D C -2.040 174.247 176.300 -0.022 0.000 1.194 74 D CA -2.196 51.761 54.000 -0.071 0.000 0.910 74 D CB 1.366 42.143 40.800 -0.038 0.000 1.090 74 D HN -0.185 nan 8.370 nan 0.000 0.511 75 P HA -0.099 nan 4.420 nan 0.000 0.230 75 P C 1.019 178.393 177.300 0.125 0.000 1.158 75 P CA 0.484 63.631 63.100 0.079 0.000 0.769 75 P CB 0.703 32.428 31.700 0.042 0.000 0.807 76 E N 1.363 121.603 120.200 0.067 0.000 2.047 76 E HA -0.149 4.201 4.350 0.000 0.000 0.191 76 E C 2.138 178.776 176.600 0.064 0.000 0.987 76 E CA 1.373 57.806 56.400 0.055 0.000 0.799 76 E CB -0.614 29.105 29.700 0.031 0.000 0.752 76 E HN 0.025 nan 8.360 nan 0.000 0.449 77 R N -1.027 119.519 120.500 0.076 0.000 2.299 77 R HA -0.041 4.299 4.340 0.000 0.000 0.197 77 R C 1.690 178.065 176.300 0.125 0.000 0.971 77 R CA 0.539 56.688 56.100 0.081 0.000 1.030 77 R CB -0.177 30.170 30.300 0.078 0.000 0.932 77 R HN 0.310 nan 8.270 nan 0.000 0.477 78 Y N 1.449 121.753 120.300 0.007 0.000 2.220 78 Y HA -0.101 4.449 4.550 0.000 0.000 0.291 78 Y C 1.944 177.854 175.900 0.017 0.000 1.129 78 Y CA 1.368 59.476 58.100 0.013 0.000 1.161 78 Y CB 0.084 38.544 38.460 -0.001 0.000 0.997 78 Y HN -0.159 nan 8.280 nan 0.000 0.522 79 R N -0.291 120.199 120.500 -0.017 0.000 2.148 79 R HA -0.066 4.274 4.340 0.000 0.000 0.227 79 R C 2.356 178.608 176.300 -0.080 0.000 1.103 79 R CA 0.993 57.039 56.100 -0.089 0.000 0.983 79 R CB -0.446 29.846 30.300 -0.012 0.000 0.874 79 R HN 0.375 nan 8.270 nan 0.000 0.451 80 A N 0.897 123.697 122.820 -0.034 0.000 2.016 80 A HA -0.037 4.283 4.320 0.000 0.000 0.217 80 A C 2.039 179.603 177.584 -0.034 0.000 1.162 80 A CA 0.594 52.614 52.037 -0.029 0.000 0.662 80 A CB -0.178 18.820 19.000 -0.004 0.000 0.812 80 A HN 0.262 nan 8.150 nan 0.000 0.450 81 L N -0.728 120.478 121.223 -0.030 0.000 2.162 81 L HA 0.054 4.394 4.340 0.000 0.000 0.205 81 L C 2.248 179.091 176.870 -0.044 0.000 1.086 81 L CA 0.846 55.692 54.840 0.010 0.000 0.778 81 L CB -0.135 41.971 42.059 0.078 0.000 0.928 81 L HN 0.375 nan 8.230 nan 0.000 0.446 82 I N -0.390 120.067 120.570 -0.189 0.000 2.110 82 I HA -0.267 3.903 4.170 0.000 0.000 0.236 82 I C 2.588 178.648 176.117 -0.095 0.000 1.068 82 I CA 1.380 62.563 61.300 -0.196 0.000 1.333 82 I CB -0.452 37.337 38.000 -0.352 0.000 1.054 82 I HN 0.353 nan 8.210 nan 0.000 0.402 83 E N 1.632 121.776 120.200 -0.093 0.000 2.086 83 E HA -0.327 4.023 4.350 0.000 0.000 0.200 83 E C 2.115 178.692 176.600 -0.039 0.000 1.012 83 E CA 1.888 58.254 56.400 -0.058 0.000 0.812 83 E CB -0.107 29.561 29.700 -0.055 0.000 0.743 83 E HN 0.327 nan 8.360 nan 0.000 0.453 84 K N -0.030 120.345 120.400 -0.041 0.000 2.032 84 K HA -0.136 4.184 4.320 0.000 0.000 0.209 84 K C 2.524 179.128 176.600 0.006 0.000 1.048 84 K CA 1.444 57.704 56.287 -0.046 0.000 0.927 84 K CB -0.113 32.331 32.500 -0.093 0.000 0.712 84 K HN 0.118 nan 8.250 nan 0.000 0.441 85 L N -1.176 120.083 121.223 0.060 0.000 2.034 85 L HA 0.025 4.365 4.340 0.000 0.000 0.203 85 L C 0.806 177.700 176.870 0.040 0.000 1.074 85 L CA 0.973 55.873 54.840 0.100 0.000 0.748 85 L CB -0.071 42.062 42.059 0.122 0.000 0.905 85 L HN 0.601 nan 8.230 nan 0.000 0.439 86 G N 0.750 109.554 108.800 0.008 0.000 2.919 86 G HA2 -0.142 3.818 3.960 0.000 0.000 0.225 86 G HA3 -0.142 3.818 3.960 0.000 0.000 0.225 86 G C -0.865 174.032 174.900 -0.005 0.000 1.117 86 G CA -0.628 44.468 45.100 -0.006 0.000 1.033 86 G HN 0.085 nan 8.290 nan 0.000 0.532 87 I N 0.784 121.342 120.570 -0.020 0.000 2.533 87 I HA 0.884 5.054 4.170 0.000 0.000 0.290 87 I C 0.091 176.195 176.117 -0.021 0.000 1.056 87 I CA -0.800 60.494 61.300 -0.011 0.000 1.057 87 I CB 1.964 39.965 38.000 0.001 0.000 1.240 87 I HN 0.396 nan 8.210 nan 0.000 0.423 88 R N 3.701 124.200 120.500 -0.002 0.000 6.872 88 R HA 0.290 4.630 4.340 0.000 0.000 0.322 88 R C -0.923 175.380 176.300 0.004 0.000 0.829 88 R CA 0.273 56.376 56.100 0.005 0.000 1.704 88 R CB -0.786 29.513 30.300 -0.001 0.000 1.633 88 R HN 1.041 nan 8.270 nan 0.000 0.869 89 G N 0.000 108.807 108.800 0.012 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 45.106 45.100 0.010 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925