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 2x9t_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 -0.024 0.000 1.155 2 P CA 0.000 63.079 63.100 -0.036 0.000 0.800 2 P CB 0.000 31.680 31.700 -0.033 0.000 0.726 3 I N -0.913 119.642 120.570 -0.024 0.000 2.294 3 I HA 0.400 4.571 4.170 0.000 0.000 0.295 3 I C 0.510 176.621 176.117 -0.011 0.000 1.098 3 I CA -0.510 60.781 61.300 -0.016 0.000 1.277 3 I CB 0.352 38.342 38.000 -0.018 0.000 1.434 3 I HN 0.398 nan 8.210 nan 0.000 0.498 4 T N 2.422 116.972 114.554 -0.007 0.000 2.849 4 T HA 0.040 4.390 4.350 0.000 0.000 0.289 4 T C 0.984 175.683 174.700 -0.002 0.000 1.010 4 T CA -0.251 61.846 62.100 -0.004 0.000 1.161 4 T CB 0.618 69.486 68.868 -0.001 0.000 0.989 4 T HN 0.761 nan 8.240 nan 0.000 0.523 5 K N 2.513 122.912 120.400 -0.003 0.000 2.144 5 K HA -0.248 4.072 4.320 0.000 0.000 0.209 5 K C 2.133 178.735 176.600 0.003 0.000 1.047 5 K CA 2.209 58.496 56.287 -0.001 0.000 0.927 5 K CB -0.179 32.321 32.500 -0.001 0.000 0.716 5 K HN 0.691 nan 8.250 nan 0.000 0.454 6 E N 0.924 121.126 120.200 0.004 0.000 2.047 6 E HA -0.166 4.184 4.350 0.000 0.000 0.191 6 E C 1.912 178.518 176.600 0.009 0.000 0.987 6 E CA 1.120 57.524 56.400 0.006 0.000 0.799 6 E CB -0.063 29.640 29.700 0.006 0.000 0.752 6 E HN 0.309 nan 8.360 nan 0.000 0.449 7 E N 0.599 120.804 120.200 0.008 0.000 2.085 7 E HA -0.248 4.102 4.350 0.000 0.000 0.194 7 E C 1.966 178.575 176.600 0.015 0.000 0.994 7 E CA 1.235 57.643 56.400 0.012 0.000 0.801 7 E CB 0.016 29.721 29.700 0.008 0.000 0.743 7 E HN 0.072 nan 8.360 nan 0.000 0.453 8 K N 0.100 120.506 120.400 0.009 0.000 2.032 8 K HA -0.216 4.104 4.320 0.000 0.000 0.209 8 K C 2.267 178.877 176.600 0.016 0.000 1.048 8 K CA 1.395 57.686 56.287 0.008 0.000 0.927 8 K CB 0.120 32.620 32.500 0.000 0.000 0.712 8 K HN 0.019 nan 8.250 nan 0.000 0.441 9 Q N 0.915 120.724 119.800 0.015 0.000 2.084 9 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 9 Q C 1.962 177.978 176.000 0.027 0.000 0.978 9 Q CA 1.441 57.255 55.803 0.018 0.000 0.844 9 Q CB -0.316 28.430 28.738 0.014 0.000 0.898 9 Q HN 0.176 nan 8.270 nan 0.000 0.426 10 K N 0.820 121.237 120.400 0.028 0.000 2.034 10 K HA -0.155 4.165 4.320 0.000 0.000 0.214 10 K C 1.923 178.562 176.600 0.065 0.000 1.051 10 K CA 1.837 58.146 56.287 0.035 0.000 0.931 10 K CB -0.700 31.820 32.500 0.033 0.000 0.715 10 K HN 0.065 nan 8.250 nan 0.000 0.446 11 V N 1.134 121.099 119.914 0.086 0.000 2.307 11 V HA -0.224 3.896 4.120 0.000 0.000 0.245 11 V C 2.372 178.576 176.094 0.183 0.000 1.045 11 V CA 2.029 64.428 62.300 0.165 0.000 1.024 11 V CB -0.467 31.412 31.823 0.093 0.000 0.651 11 V HN 0.308 nan 8.190 nan 0.000 0.449 12 I N -0.149 120.475 120.570 0.089 0.000 2.052 12 I HA -0.362 3.808 4.170 0.000 0.000 0.235 12 I C 2.656 178.807 176.117 0.057 0.000 1.046 12 I CA 1.883 63.221 61.300 0.063 0.000 1.308 12 I CB -0.645 37.370 38.000 0.025 0.000 1.031 12 I HN 0.260 nan 8.210 nan 0.000 0.395 13 Q N 0.269 120.087 119.800 0.031 0.000 2.297 13 Q HA -0.254 4.086 4.340 0.000 0.000 0.208 13 Q C 1.915 177.906 176.000 -0.015 0.000 0.981 13 Q CA 1.521 57.327 55.803 0.005 0.000 0.876 13 Q CB -0.224 28.517 28.738 0.004 0.000 0.921 13 Q HN 0.422 nan 8.270 nan 0.000 0.446 14 E N -0.904 119.303 120.200 0.012 0.000 2.046 14 E HA -0.092 4.259 4.350 0.000 0.000 0.190 14 E C 0.522 176.966 176.600 -0.260 0.000 0.982 14 E CA 1.129 57.473 56.400 -0.094 0.000 0.800 14 E CB -0.045 29.656 29.700 0.001 0.000 0.756 14 E HN 0.383 nan 8.360 nan 0.000 0.449 15 F N 0.178 120.101 119.950 -0.044 0.000 2.695 15 F HA 0.481 5.008 4.527 0.000 0.000 0.303 15 F C 0.687 176.439 175.800 -0.081 0.000 1.091 15 F CA 0.053 58.022 58.000 -0.052 0.000 1.300 15 F CB 0.081 39.055 39.000 -0.044 0.000 1.071 15 F HN -0.021 nan 8.300 nan 0.000 0.578 16 A N 0.677 123.508 122.820 0.019 0.000 2.445 16 A HA 0.245 4.565 4.320 0.000 0.000 0.242 16 A C 1.402 178.886 177.584 -0.166 0.000 1.075 16 A CA -0.414 51.559 52.037 -0.107 0.000 0.777 16 A CB 0.562 19.476 19.000 -0.143 0.000 1.013 16 A HN 0.136 nan 8.150 nan 0.000 0.493 17 R N 0.745 121.064 120.500 -0.301 0.000 2.070 17 R HA -0.013 4.327 4.340 0.000 0.000 0.227 17 R C 0.364 176.568 176.300 -0.159 0.000 1.147 17 R CA 1.422 57.385 56.100 -0.229 0.000 0.924 17 R CB -1.139 29.015 30.300 -0.243 0.000 0.827 17 R HN 0.790 nan 8.270 nan 0.000 0.431 18 F N 0.241 120.203 119.950 0.021 0.000 2.507 18 F HA 0.626 5.153 4.527 0.000 0.000 0.327 18 F C -2.560 173.248 175.800 0.013 0.000 1.068 18 F CA -4.243 53.764 58.000 0.013 0.000 0.965 18 F CB -0.303 38.705 39.000 0.014 0.000 1.192 18 F HN -0.191 nan 8.300 nan 0.000 0.476 19 P HA 0.273 nan 4.420 nan 0.000 0.263 19 P C 0.679 178.167 177.300 0.313 0.000 1.195 19 P CA 1.470 64.680 63.100 0.182 0.000 0.762 19 P CB 0.647 32.422 31.700 0.125 0.000 0.799 20 G N 2.702 111.616 108.800 0.190 0.000 2.231 20 G HA2 -0.200 3.760 3.960 0.000 0.000 0.206 20 G HA3 -0.200 3.760 3.960 0.000 0.000 0.206 20 G C 0.175 175.207 174.900 0.220 0.000 0.996 20 G CA -0.256 44.980 45.100 0.228 0.000 0.645 20 G HN 0.607 nan 8.290 nan 0.000 0.498 21 D N 1.781 122.151 120.400 -0.051 0.000 2.359 21 D HA 0.380 5.020 4.640 0.000 0.000 0.273 21 D C 1.726 177.951 176.300 -0.125 0.000 1.362 21 D CA 1.117 54.899 54.000 -0.363 0.000 1.010 21 D CB 0.632 40.807 40.800 -1.042 0.000 1.090 21 D HN 0.347 nan 8.370 nan 0.000 0.521 22 T N 0.877 115.426 114.554 -0.008 0.000 2.755 22 T HA 0.096 4.446 4.350 0.000 0.000 0.251 22 T C 1.521 176.214 174.700 -0.012 0.000 1.044 22 T CA 1.099 63.199 62.100 0.001 0.000 1.154 22 T CB -0.494 68.391 68.868 0.029 0.000 0.866 22 T HN 0.276 nan 8.240 nan 0.000 0.416 23 G N 0.942 109.744 108.800 0.004 0.000 2.713 23 G HA2 0.320 4.280 3.960 0.000 0.000 0.170 23 G HA3 0.320 4.280 3.960 0.000 0.000 0.170 23 G C 0.505 175.396 174.900 -0.014 0.000 1.724 23 G CA 0.932 46.032 45.100 -0.000 0.000 0.892 23 G HN 1.552 nan 8.290 nan 0.000 0.376 24 S N -3.609 112.092 115.700 0.001 0.000 3.522 24 S HA -0.175 4.295 4.470 0.000 0.000 0.829 24 S C 1.116 175.725 174.600 0.015 0.000 1.219 24 S CA 1.026 59.229 58.200 0.004 0.000 1.016 24 S CB -1.275 61.894 63.200 -0.052 0.000 0.587 24 S HN 0.853 nan 8.310 nan 0.000 0.357 25 T N 3.329 117.912 114.554 0.049 0.000 2.671 25 T HA 0.000 4.350 4.350 0.000 0.000 0.250 25 T C 1.676 176.403 174.700 0.045 0.000 1.068 25 T CA 1.407 63.548 62.100 0.070 0.000 1.177 25 T CB -0.683 68.278 68.868 0.156 0.000 0.876 25 T HN 0.772 nan 8.240 nan 0.000 0.405 26 E N 0.828 121.064 120.200 0.059 0.000 2.200 26 E HA -0.197 4.153 4.350 0.000 0.000 0.211 26 E C 2.244 178.854 176.600 0.017 0.000 1.048 26 E CA 1.543 57.977 56.400 0.057 0.000 0.851 26 E CB -0.631 29.125 29.700 0.093 0.000 0.747 26 E HN 0.289 nan 8.360 nan 0.000 0.462 27 V N 0.941 120.864 119.914 0.015 0.000 2.323 27 V HA -0.231 3.890 4.120 0.000 0.000 0.244 27 V C 2.405 178.469 176.094 -0.050 0.000 1.041 27 V CA 1.747 64.044 62.300 -0.005 0.000 1.025 27 V CB -0.606 31.215 31.823 -0.005 0.000 0.656 27 V HN 0.197 nan 8.190 nan 0.000 0.451 28 Q N -0.242 119.539 119.800 -0.032 0.000 2.112 28 Q HA -0.215 4.125 4.340 0.000 0.000 0.206 28 Q C 2.333 178.299 176.000 -0.057 0.000 0.987 28 Q CA 2.269 58.050 55.803 -0.036 0.000 0.858 28 Q CB -0.332 28.394 28.738 -0.019 0.000 0.905 28 Q HN 0.557 nan 8.270 nan 0.000 0.420 29 V N 0.674 120.551 119.914 -0.061 0.000 2.220 29 V HA -0.342 3.779 4.120 0.000 0.000 0.246 29 V C 2.280 178.281 176.094 -0.155 0.000 1.049 29 V CA 1.973 64.223 62.300 -0.084 0.000 1.003 29 V CB -1.233 30.546 31.823 -0.074 0.000 0.634 29 V HN 0.496 nan 8.190 nan 0.000 0.444 30 A N -0.237 122.422 122.820 -0.270 0.000 1.971 30 A HA -0.240 4.080 4.320 0.000 0.000 0.222 30 A C 2.192 179.635 177.584 -0.235 0.000 1.182 30 A CA 2.110 53.897 52.037 -0.416 0.000 0.649 30 A CB -0.652 17.879 19.000 -0.782 0.000 0.818 30 A HN 0.439 nan 8.150 nan 0.000 0.458 31 L N -0.917 120.217 121.223 -0.149 0.000 2.046 31 L HA -0.167 4.174 4.340 0.000 0.000 0.208 31 L C 2.630 179.452 176.870 -0.079 0.000 1.077 31 L CA 1.660 56.446 54.840 -0.090 0.000 0.747 31 L CB -1.281 40.742 42.059 -0.059 0.000 0.896 31 L HN 0.450 nan 8.230 nan 0.000 0.432 32 L N -0.920 120.255 121.223 -0.080 0.000 2.005 32 L HA -0.195 4.145 4.340 0.000 0.000 0.207 32 L C 2.547 179.375 176.870 -0.069 0.000 1.072 32 L CA 1.477 56.279 54.840 -0.064 0.000 0.744 32 L CB -1.000 41.027 42.059 -0.054 0.000 0.895 32 L HN 0.235 nan 8.230 nan 0.000 0.433 33 T N 0.632 115.130 114.554 -0.093 0.000 2.685 33 T HA -0.268 4.082 4.350 0.000 0.000 0.268 33 T C 1.771 176.426 174.700 -0.074 0.000 1.034 33 T CA 1.923 63.968 62.100 -0.091 0.000 1.149 33 T CB -0.374 68.412 68.868 -0.138 0.000 0.860 33 T HN 0.136 nan 8.240 nan 0.000 0.449 34 L N 1.123 122.297 121.223 -0.082 0.000 2.005 34 L HA 0.033 4.374 4.340 0.000 0.000 0.207 34 L C 2.503 179.351 176.870 -0.037 0.000 1.072 34 L CA 1.662 56.469 54.840 -0.054 0.000 0.744 34 L CB -0.528 41.501 42.059 -0.051 0.000 0.895 34 L HN 0.055 nan 8.230 nan 0.000 0.433 35 R N -0.355 120.121 120.500 -0.040 0.000 2.103 35 R HA -0.178 4.163 4.340 0.000 0.000 0.242 35 R C 2.249 178.533 176.300 -0.026 0.000 1.142 35 R CA 2.020 58.100 56.100 -0.033 0.000 0.960 35 R CB -0.676 29.602 30.300 -0.037 0.000 0.858 35 R HN 0.436 nan 8.270 nan 0.000 0.439 36 I N 1.331 121.884 120.570 -0.029 0.000 2.058 36 I HA -0.331 3.840 4.170 0.000 0.000 0.235 36 I C 1.692 177.806 176.117 -0.005 0.000 1.053 36 I CA 1.680 62.967 61.300 -0.021 0.000 1.313 36 I CB -0.604 37.380 38.000 -0.028 0.000 1.039 36 I HN 0.281 nan 8.210 nan 0.000 0.396 37 N N 0.257 118.952 118.700 -0.008 0.000 2.417 37 N HA -0.191 4.549 4.740 0.000 0.000 0.187 37 N C 1.838 177.358 175.510 0.017 0.000 1.027 37 N CA 0.545 53.597 53.050 0.004 0.000 0.891 37 N CB -0.041 38.444 38.487 -0.004 0.000 0.956 37 N HN 0.321 nan 8.380 nan 0.000 0.442 38 R N 0.688 121.195 120.500 0.012 0.000 2.080 38 R HA 0.090 4.430 4.340 0.000 0.000 0.222 38 R C 2.169 178.499 176.300 0.049 0.000 1.107 38 R CA 0.283 56.396 56.100 0.020 0.000 0.980 38 R CB -0.551 29.748 30.300 -0.002 0.000 0.879 38 R HN 0.277 nan 8.270 nan 0.000 0.439 39 L N 0.599 121.847 121.223 0.042 0.000 2.131 39 L HA -0.074 4.266 4.340 0.000 0.000 0.206 39 L C 2.265 179.208 176.870 0.121 0.000 1.087 39 L CA 1.155 56.047 54.840 0.086 0.000 0.767 39 L CB -0.458 41.625 42.059 0.041 0.000 0.917 39 L HN 0.157 nan 8.230 nan 0.000 0.441 40 S N -0.174 115.568 115.700 0.069 0.000 2.374 40 S HA -0.267 4.203 4.470 0.000 0.000 0.227 40 S C 1.764 176.408 174.600 0.072 0.000 1.037 40 S CA 1.943 60.181 58.200 0.063 0.000 1.024 40 S CB -0.002 63.220 63.200 0.037 0.000 0.861 40 S HN 0.447 nan 8.310 nan 0.000 0.456 41 E N 0.060 120.305 120.200 0.075 0.000 2.046 41 E HA -0.084 4.266 4.350 0.000 0.000 0.190 41 E C 1.833 178.494 176.600 0.102 0.000 0.982 41 E CA 1.536 57.981 56.400 0.074 0.000 0.800 41 E CB -0.505 29.235 29.700 0.067 0.000 0.756 41 E HN 0.795 nan 8.360 nan 0.000 0.449 42 H N 0.261 119.356 119.070 0.043 0.000 2.289 42 H HA -0.126 4.430 4.556 0.000 0.000 0.296 42 H C 1.892 177.288 175.328 0.112 0.000 1.091 42 H CA 2.255 58.332 56.048 0.049 0.000 1.274 42 H CB -0.482 29.261 29.762 -0.032 0.000 1.364 42 H HN 0.156 nan 8.280 nan 0.000 0.490 43 L N 0.123 121.280 121.223 -0.110 0.000 2.079 43 L HA -0.189 4.152 4.340 0.000 0.000 0.210 43 L C 2.704 179.541 176.870 -0.055 0.000 1.081 43 L CA 1.820 56.594 54.840 -0.110 0.000 0.752 43 L CB -0.536 41.577 42.059 0.089 0.000 0.896 43 L HN 0.336 nan 8.230 nan 0.000 0.433 44 K N -0.272 120.126 120.400 -0.003 0.000 2.360 44 K HA -0.141 4.180 4.320 0.000 0.000 0.201 44 K C 1.621 178.209 176.600 -0.020 0.000 1.046 44 K CA 0.913 57.202 56.287 0.003 0.000 0.940 44 K CB 0.214 32.727 32.500 0.021 0.000 0.748 44 K HN 0.169 nan 8.250 nan 0.000 0.465 45 V N -0.836 119.062 119.914 -0.026 0.000 3.307 45 V HA 0.017 4.137 4.120 0.000 0.000 0.244 45 V C -0.157 175.819 176.094 -0.196 0.000 1.196 45 V CA 0.359 62.622 62.300 -0.062 0.000 1.132 45 V CB 0.137 31.973 31.823 0.023 0.000 0.875 45 V HN 0.178 nan 8.190 nan 0.000 0.468 46 H N 0.212 119.119 119.070 -0.271 0.000 2.360 46 H HA 0.360 4.916 4.556 0.000 0.000 0.233 46 H C 1.024 176.211 175.328 -0.235 0.000 1.473 46 H CA -0.439 55.450 56.048 -0.265 0.000 1.352 46 H CB 0.308 29.839 29.762 -0.385 0.000 1.493 46 H HN 0.181 nan 8.280 nan 0.000 0.533 47 K N 0.804 121.149 120.400 -0.091 0.000 2.063 47 K HA -0.118 4.202 4.320 0.000 0.000 0.208 47 K C 1.463 177.957 176.600 -0.177 0.000 1.048 47 K CA 0.924 57.160 56.287 -0.086 0.000 0.928 47 K CB 0.209 32.675 32.500 -0.056 0.000 0.713 47 K HN 0.130 nan 8.250 nan 0.000 0.442 48 K N 1.300 121.576 120.400 -0.207 0.000 2.442 48 K HA -0.075 4.245 4.320 0.000 0.000 0.198 48 K C 0.328 176.579 176.600 -0.581 0.000 1.042 48 K CA 0.565 56.607 56.287 -0.409 0.000 0.958 48 K CB -0.364 32.032 32.500 -0.174 0.000 0.766 48 K HN 0.157 nan 8.250 nan 0.000 0.474 49 D N 1.419 121.664 120.400 -0.258 0.000 2.441 49 D HA -0.059 4.581 4.640 0.000 0.000 0.243 49 D C 0.670 176.952 176.300 -0.029 0.000 1.257 49 D CA 0.141 54.101 54.000 -0.067 0.000 1.027 49 D CB 0.152 41.005 40.800 0.088 0.000 1.084 49 D HN 0.142 nan 8.370 nan 0.000 0.514 50 H N 2.204 121.389 119.070 0.192 0.000 2.470 50 H HA -0.047 4.509 4.556 0.000 0.000 0.289 50 H C 1.200 176.607 175.328 0.132 0.000 1.033 50 H CA 0.810 56.927 56.048 0.115 0.000 1.331 50 H CB 0.158 29.920 29.762 0.000 0.000 1.414 50 H HN 0.572 nan 8.280 nan 0.000 0.545 51 H N 0.401 119.579 119.070 0.182 0.000 2.321 51 H HA -0.049 4.507 4.556 0.000 0.000 0.300 51 H C 2.394 177.793 175.328 0.117 0.000 1.087 51 H CA 1.609 57.735 56.048 0.130 0.000 1.319 51 H CB -0.093 29.718 29.762 0.083 0.000 1.379 51 H HN 0.125 nan 8.280 nan 0.000 0.501 52 S N -0.195 115.660 115.700 0.257 0.000 2.399 52 S HA -0.225 4.245 4.470 0.000 0.000 0.231 52 S C 2.004 176.700 174.600 0.161 0.000 1.022 52 S CA 1.176 59.479 58.200 0.172 0.000 0.983 52 S CB -0.317 63.000 63.200 0.195 0.000 0.803 52 S HN 0.602 nan 8.310 nan 0.000 0.480 53 H N 1.927 121.071 119.070 0.123 0.000 2.353 53 H HA -0.019 4.537 4.556 0.000 0.000 0.300 53 H C 2.439 177.805 175.328 0.064 0.000 1.090 53 H CA 1.625 57.732 56.048 0.098 0.000 1.327 53 H CB -0.165 29.671 29.762 0.124 0.000 1.383 53 H HN 0.296 nan 8.280 nan 0.000 0.508 54 R N 0.311 120.860 120.500 0.081 0.000 2.091 54 R HA -0.105 4.236 4.340 0.000 0.000 0.238 54 R C 2.598 178.871 176.300 -0.046 0.000 1.136 54 R CA 1.363 57.467 56.100 0.006 0.000 0.959 54 R CB -0.641 29.681 30.300 0.036 0.000 0.856 54 R HN 0.411 nan 8.270 nan 0.000 0.437 55 G N 1.665 110.459 108.800 -0.010 0.000 2.469 55 G HA2 -0.304 3.657 3.960 0.000 0.000 0.219 55 G HA3 -0.304 3.657 3.960 0.000 0.000 0.219 55 G C 1.335 176.199 174.900 -0.059 0.000 1.150 55 G CA 0.856 45.944 45.100 -0.020 0.000 0.763 55 G HN 0.330 nan 8.290 nan 0.000 0.561 56 L N 0.651 121.815 121.223 -0.098 0.000 1.989 56 L HA 0.013 4.353 4.340 0.000 0.000 0.211 56 L C 2.792 179.572 176.870 -0.151 0.000 1.071 56 L CA 1.452 56.214 54.840 -0.130 0.000 0.749 56 L CB -0.648 41.301 42.059 -0.183 0.000 0.890 56 L HN 0.245 nan 8.230 nan 0.000 0.431 57 L N -1.428 119.662 121.223 -0.221 0.000 2.051 57 L HA -0.317 4.023 4.340 0.000 0.000 0.214 57 L C 2.569 179.393 176.870 -0.077 0.000 1.076 57 L CA 1.981 56.732 54.840 -0.149 0.000 0.758 57 L CB -0.521 41.462 42.059 -0.127 0.000 0.890 57 L HN 0.393 nan 8.230 nan 0.000 0.433 58 M N -1.400 118.162 119.600 -0.064 0.000 2.077 58 M HA -0.213 4.267 4.480 0.000 0.000 0.261 58 M C 2.412 178.690 176.300 -0.037 0.000 1.070 58 M CA 1.763 57.039 55.300 -0.039 0.000 1.125 58 M CB -0.343 32.239 32.600 -0.030 0.000 1.339 58 M HN 0.205 nan 8.290 nan 0.000 0.409 59 M N -0.175 119.400 119.600 -0.042 0.000 2.149 59 M HA -0.184 4.296 4.480 0.000 0.000 0.261 59 M C 2.064 178.343 176.300 -0.034 0.000 1.064 59 M CA 1.236 56.513 55.300 -0.037 0.000 1.102 59 M CB -0.530 32.046 32.600 -0.040 0.000 1.369 59 M HN 0.138 nan 8.290 nan 0.000 0.408 60 V N -0.229 119.661 119.914 -0.039 0.000 2.548 60 V HA -0.127 3.993 4.120 0.000 0.000 0.249 60 V C 2.497 178.581 176.094 -0.017 0.000 1.055 60 V CA 1.904 64.186 62.300 -0.029 0.000 1.065 60 V CB -1.534 30.269 31.823 -0.035 0.000 0.681 60 V HN 0.607 nan 8.190 nan 0.000 0.462 61 G N -0.792 107.997 108.800 -0.019 0.000 2.434 61 G HA2 -0.306 3.655 3.960 0.000 0.000 0.214 61 G HA3 -0.306 3.655 3.960 0.000 0.000 0.214 61 G C 1.491 176.388 174.900 -0.005 0.000 1.202 61 G CA 0.920 46.014 45.100 -0.010 0.000 0.788 61 G HN 0.446 nan 8.290 nan 0.000 0.539 62 Q N 0.293 120.086 119.800 -0.012 0.000 2.112 62 Q HA -0.127 4.213 4.340 0.000 0.000 0.206 62 Q C 2.503 178.502 176.000 -0.001 0.000 0.987 62 Q CA 2.036 57.833 55.803 -0.010 0.000 0.858 62 Q CB -0.324 28.403 28.738 -0.019 0.000 0.905 62 Q HN 0.534 nan 8.270 nan 0.000 0.420 63 R N -0.431 120.067 120.500 -0.004 0.000 2.096 63 R HA -0.133 4.207 4.340 0.000 0.000 0.235 63 R C 2.272 178.589 176.300 0.028 0.000 1.127 63 R CA 1.591 57.693 56.100 0.003 0.000 0.968 63 R CB -0.172 30.121 30.300 -0.011 0.000 0.861 63 R HN 0.229 nan 8.270 nan 0.000 0.440 64 R N 0.115 120.630 120.500 0.024 0.000 2.064 64 R HA -0.118 4.222 4.340 0.000 0.000 0.228 64 R C 2.151 178.478 176.300 0.046 0.000 1.144 64 R CA 1.797 57.919 56.100 0.037 0.000 0.932 64 R CB -0.176 30.138 30.300 0.023 0.000 0.833 64 R HN 0.081 nan 8.270 nan 0.000 0.429 65 R N 0.188 120.707 120.500 0.032 0.000 2.140 65 R HA -0.196 4.144 4.340 0.000 0.000 0.250 65 R C 2.159 178.500 176.300 0.069 0.000 1.150 65 R CA 1.774 57.896 56.100 0.036 0.000 0.966 65 R CB -0.663 29.644 30.300 0.012 0.000 0.869 65 R HN 0.224 nan 8.270 nan 0.000 0.445 66 L N -0.473 120.791 121.223 0.069 0.000 2.034 66 L HA -0.023 4.317 4.340 0.000 0.000 0.203 66 L C 2.079 179.049 176.870 0.166 0.000 1.074 66 L CA 1.406 56.316 54.840 0.117 0.000 0.748 66 L CB -0.618 41.484 42.059 0.073 0.000 0.905 66 L HN 0.123 nan 8.230 nan 0.000 0.439 67 L N -0.649 120.658 121.223 0.139 0.000 2.263 67 L HA -0.257 4.083 4.340 0.000 0.000 0.216 67 L C 2.729 179.674 176.870 0.125 0.000 1.111 67 L CA 1.043 56.006 54.840 0.204 0.000 0.773 67 L CB -0.402 41.793 42.059 0.227 0.000 0.906 67 L HN 0.322 nan 8.230 nan 0.000 0.439 68 R N -0.780 119.767 120.500 0.077 0.000 2.062 68 R HA -0.203 4.137 4.340 0.000 0.000 0.226 68 R C 2.489 178.790 176.300 0.001 0.000 1.125 68 R CA 1.334 57.435 56.100 0.003 0.000 0.966 68 R CB -0.409 29.908 30.300 0.028 0.000 0.861 68 R HN 0.221 nan 8.270 nan 0.000 0.433 69 Y N 1.344 121.626 120.300 -0.030 0.000 2.070 69 Y HA -0.283 4.267 4.550 0.000 0.000 0.280 69 Y C 1.945 177.829 175.900 -0.026 0.000 1.148 69 Y CA 1.823 59.909 58.100 -0.024 0.000 1.125 69 Y CB -0.678 37.780 38.460 -0.005 0.000 0.975 69 Y HN 0.169 nan 8.280 nan 0.000 0.492 70 L N 1.231 122.414 121.223 -0.067 0.000 2.089 70 L HA -0.275 4.065 4.340 0.000 0.000 0.213 70 L C 2.433 179.193 176.870 -0.183 0.000 1.079 70 L CA 2.524 57.291 54.840 -0.121 0.000 0.758 70 L CB -1.313 40.828 42.059 0.137 0.000 0.891 70 L HN 0.622 nan 8.230 nan 0.000 0.433 71 Q N -0.856 118.777 119.800 -0.277 0.000 2.123 71 Q HA -0.233 4.107 4.340 0.000 0.000 0.199 71 Q C 2.434 178.256 176.000 -0.296 0.000 0.966 71 Q CA 1.413 56.945 55.803 -0.451 0.000 0.845 71 Q CB -0.094 28.134 28.738 -0.849 0.000 0.907 71 Q HN 0.580 nan 8.270 nan 0.000 0.439 72 R N -0.001 120.334 120.500 -0.275 0.000 2.070 72 R HA -0.142 4.198 4.340 0.000 0.000 0.233 72 R C 1.954 178.117 176.300 -0.230 0.000 1.137 72 R CA 1.719 57.689 56.100 -0.217 0.000 0.945 72 R CB 0.024 30.219 30.300 -0.174 0.000 0.845 72 R HN 0.218 nan 8.270 nan 0.000 0.430 73 E N -0.071 119.909 120.200 -0.367 0.000 2.152 73 E HA -0.081 4.269 4.350 0.000 0.000 0.192 73 E C -0.209 176.279 176.600 -0.187 0.000 0.983 73 E CA 0.856 57.065 56.400 -0.318 0.000 0.818 73 E CB 0.134 29.502 29.700 -0.553 0.000 0.758 73 E HN 0.263 nan 8.360 nan 0.000 0.467 74 D N -1.024 119.275 120.400 -0.169 0.000 2.445 74 D HA 0.080 4.720 4.640 0.000 0.000 0.236 74 D C -2.045 174.238 176.300 -0.028 0.000 1.315 74 D CA -1.498 52.458 54.000 -0.073 0.000 0.924 74 D CB 1.203 41.979 40.800 -0.041 0.000 1.447 74 D HN -0.197 nan 8.370 nan 0.000 0.532 75 P HA -0.205 nan 4.420 nan 0.000 0.216 75 P C 1.181 178.542 177.300 0.102 0.000 1.150 75 P CA 0.999 64.107 63.100 0.014 0.000 0.843 75 P CB 0.718 32.409 31.700 -0.015 0.000 0.787 76 E N 1.385 121.620 120.200 0.059 0.000 2.110 76 E HA -0.188 4.163 4.350 0.000 0.000 0.193 76 E C 1.879 178.522 176.600 0.071 0.000 0.988 76 E CA 1.203 57.639 56.400 0.060 0.000 0.804 76 E CB -0.680 29.041 29.700 0.034 0.000 0.745 76 E HN 0.321 nan 8.360 nan 0.000 0.458 77 R N -0.754 119.792 120.500 0.077 0.000 2.568 77 R HA 0.070 4.410 4.340 0.000 0.000 0.288 77 R C 0.988 177.359 176.300 0.119 0.000 1.077 77 R CA 0.013 56.159 56.100 0.076 0.000 1.102 77 R CB -0.302 30.034 30.300 0.060 0.000 1.278 77 R HN 0.228 nan 8.270 nan 0.000 0.560 78 Y N 1.086 121.387 120.300 0.003 0.000 2.594 78 Y HA 0.275 4.825 4.550 0.001 0.000 0.283 78 Y C 1.851 177.758 175.900 0.013 0.000 1.140 78 Y CA 0.269 58.371 58.100 0.004 0.000 1.261 78 Y CB 0.363 38.816 38.460 -0.012 0.000 1.358 78 Y HN -0.123 nan 8.280 nan 0.000 0.513 79 R N 0.742 121.245 120.500 0.004 0.000 2.091 79 R HA -0.160 4.181 4.340 0.000 0.000 0.238 79 R C 2.389 178.634 176.300 -0.093 0.000 1.136 79 R CA 1.419 57.473 56.100 -0.077 0.000 0.959 79 R CB -0.662 29.659 30.300 0.036 0.000 0.856 79 R HN 0.458 nan 8.270 nan 0.000 0.437 80 A N 1.589 124.388 122.820 -0.034 0.000 1.845 80 A HA -0.169 4.151 4.320 0.000 0.000 0.215 80 A C 2.133 179.710 177.584 -0.012 0.000 1.195 80 A CA 1.219 53.248 52.037 -0.014 0.000 0.616 80 A CB -0.662 18.346 19.000 0.013 0.000 0.832 80 A HN 0.246 nan 8.150 nan 0.000 0.443 81 L N -0.061 121.156 121.223 -0.010 0.000 1.989 81 L HA -0.166 4.174 4.340 0.000 0.000 0.211 81 L C 2.190 179.025 176.870 -0.058 0.000 1.071 81 L CA 2.075 56.929 54.840 0.023 0.000 0.749 81 L CB -0.560 41.506 42.059 0.012 0.000 0.890 81 L HN 0.488 nan 8.230 nan 0.000 0.431 82 I N -0.202 120.235 120.570 -0.222 0.000 2.091 82 I HA -0.340 3.830 4.170 0.000 0.000 0.239 82 I C 2.415 178.455 176.117 -0.127 0.000 1.061 82 I CA 2.377 63.521 61.300 -0.260 0.000 1.317 82 I CB -0.625 37.068 38.000 -0.513 0.000 1.031 82 I HN 0.646 nan 8.210 nan 0.000 0.401 83 E N 0.978 121.116 120.200 -0.103 0.000 2.017 83 E HA -0.253 4.098 4.350 0.000 0.000 0.193 83 E C 2.045 178.644 176.600 -0.000 0.000 0.997 83 E CA 1.417 57.789 56.400 -0.046 0.000 0.804 83 E CB -0.138 29.539 29.700 -0.039 0.000 0.757 83 E HN 0.465 nan 8.360 nan 0.000 0.448 84 K N 0.050 120.466 120.400 0.027 0.000 2.589 84 K HA -0.098 4.222 4.320 0.000 0.000 0.195 84 K C 1.687 178.389 176.600 0.170 0.000 1.040 84 K CA 0.490 56.823 56.287 0.076 0.000 0.950 84 K CB 0.063 32.606 32.500 0.071 0.000 0.781 84 K HN 0.278 nan 8.250 nan 0.000 0.486 85 L N -1.311 119.976 121.223 0.108 0.000 2.902 85 L HA 0.194 4.534 4.340 0.000 0.000 0.254 85 L C 0.065 176.939 176.870 0.006 0.000 1.115 85 L CA 0.182 55.064 54.840 0.070 0.000 0.947 85 L CB 0.900 42.932 42.059 -0.045 0.000 1.369 85 L HN 0.272 nan 8.230 nan 0.000 0.538 86 G N 2.291 111.086 108.800 -0.009 0.000 2.587 86 G HA2 -0.214 3.746 3.960 0.000 0.000 0.274 86 G HA3 -0.214 3.746 3.960 0.000 0.000 0.274 86 G C -0.360 174.522 174.900 -0.030 0.000 1.046 86 G CA 0.513 45.603 45.100 -0.017 0.000 1.308 86 G HN 0.522 nan 8.290 nan 0.000 0.529 87 I N -3.648 116.896 120.570 -0.045 0.000 3.511 87 I HA 0.826 4.996 4.170 0.000 0.000 0.314 87 I C 0.509 176.605 176.117 -0.034 0.000 1.231 87 I CA -1.692 59.584 61.300 -0.039 0.000 0.989 87 I CB 0.897 38.867 38.000 -0.050 0.000 1.331 87 I HN 0.146 nan 8.210 nan 0.000 0.465 88 R N 1.261 121.752 120.500 -0.014 0.000 2.939 88 R HA -0.095 4.245 4.340 0.000 0.000 0.255 88 R C -0.402 175.906 176.300 0.013 0.000 0.882 88 R CA 0.853 56.962 56.100 0.015 0.000 0.658 88 R CB -1.992 28.324 30.300 0.027 0.000 1.447 88 R HN 1.122 nan 8.270 nan 0.000 0.506 89 G N 0.000 108.808 108.800 0.013 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 45.107 45.100 0.012 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925