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 2qov_1_X DATA FIRST_RESID 1 DATA SEQUENCE MKAKELREKS VEELNTELLN LLREQFNLRM QAASGQLQQS HLLKQVRRDV DATA SEQUENCE ARVKTLLNEK AGA 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 0.810 121.211 120.400 0.003 0.000 2.118 2 K HA 0.403 4.723 4.320 0.000 0.000 0.214 2 K C 1.847 178.449 176.600 0.002 0.000 1.023 2 K CA 1.222 57.511 56.287 0.002 0.000 0.948 2 K CB -0.387 32.114 32.500 0.003 0.000 0.851 2 K HN 0.208 nan 8.250 nan 0.000 0.455 3 A N 1.758 124.579 122.820 0.002 0.000 1.969 3 A HA -0.128 4.192 4.320 0.000 0.000 0.218 3 A C 2.060 179.645 177.584 0.002 0.000 1.169 3 A CA 1.289 53.327 52.037 0.002 0.000 0.635 3 A CB -0.413 18.588 19.000 0.002 0.000 0.810 3 A HN 0.163 nan 8.150 nan 0.000 0.445 4 K N 0.266 120.667 120.400 0.002 0.000 2.127 4 K HA -0.218 4.102 4.320 0.000 0.000 0.208 4 K C 1.604 178.205 176.600 0.001 0.000 1.047 4 K CA 1.853 58.141 56.287 0.001 0.000 0.927 4 K CB -0.207 32.293 32.500 0.002 0.000 0.716 4 K HN 0.517 nan 8.250 nan 0.000 0.450 5 E N 0.812 121.013 120.200 0.001 0.000 2.085 5 E HA -0.139 4.211 4.350 0.000 0.000 0.194 5 E C 1.164 177.765 176.600 0.001 0.000 0.994 5 E CA 0.372 56.773 56.400 0.001 0.000 0.801 5 E CB -0.367 29.333 29.700 0.001 0.000 0.743 5 E HN 0.173 nan 8.360 nan 0.000 0.453 6 L N 0.806 122.030 121.223 0.001 0.000 2.473 6 L HA -0.014 4.326 4.340 0.000 0.000 0.265 6 L C 1.407 178.277 176.870 0.001 0.000 1.243 6 L CA 0.453 55.294 54.840 0.001 0.000 0.822 6 L CB -0.277 41.783 42.059 0.001 0.000 1.101 6 L HN 0.154 nan 8.230 nan 0.000 0.507 7 R N -0.387 120.114 120.500 0.000 0.000 3.902 7 R HA -0.194 4.146 4.340 0.000 0.000 0.445 7 R C 1.514 177.814 176.300 0.000 0.000 0.709 7 R CA 1.569 57.669 56.100 0.000 0.000 1.607 7 R CB -0.989 29.312 30.300 0.000 0.000 2.233 7 R HN 0.722 nan 8.270 nan 0.000 0.430 8 E N 1.228 121.428 120.200 0.000 0.000 2.204 8 E HA -0.022 4.328 4.350 0.000 0.000 0.194 8 E C 0.131 176.730 176.600 -0.000 0.000 0.989 8 E CA 0.806 57.206 56.400 -0.000 0.000 0.824 8 E CB -0.042 29.658 29.700 -0.000 0.000 0.756 8 E HN 0.233 nan 8.360 nan 0.000 0.477 9 K N -1.077 119.323 120.400 -0.000 0.000 5.288 9 K HA -0.204 4.116 4.320 0.000 0.000 0.571 9 K C 1.159 177.758 176.600 -0.001 0.000 2.580 9 K CA 0.809 57.096 56.287 -0.001 0.000 2.030 9 K CB -1.078 31.421 32.500 -0.001 0.000 2.497 9 K HN 0.194 nan 8.250 nan 0.000 0.162 10 S N -0.010 115.689 115.700 -0.001 0.000 2.407 10 S HA -0.326 4.144 4.470 0.000 0.000 0.244 10 S C 1.803 176.402 174.600 -0.002 0.000 1.077 10 S CA 2.367 60.566 58.200 -0.001 0.000 1.159 10 S CB -0.937 62.262 63.200 -0.002 0.000 1.045 10 S HN 0.497 nan 8.310 nan 0.000 0.438 11 V N 2.349 122.262 119.914 -0.002 0.000 2.233 11 V HA -0.340 3.780 4.120 0.000 0.000 0.256 11 V C 2.850 178.942 176.094 -0.002 0.000 1.069 11 V CA 2.680 64.979 62.300 -0.002 0.000 1.054 11 V CB -1.465 30.357 31.823 -0.002 0.000 0.664 11 V HN 0.492 nan 8.190 nan 0.000 0.453 12 E N -0.082 120.117 120.200 -0.002 0.000 2.012 12 E HA -0.191 4.159 4.350 0.000 0.000 0.197 12 E C 2.299 178.898 176.600 -0.002 0.000 1.007 12 E CA 1.477 57.876 56.400 -0.001 0.000 0.816 12 E CB -0.433 29.266 29.700 -0.001 0.000 0.762 12 E HN 0.701 nan 8.360 nan 0.000 0.451 13 E N 0.515 120.714 120.200 -0.001 0.000 2.108 13 E HA -0.229 4.121 4.350 0.000 0.000 0.203 13 E C 2.039 178.638 176.600 -0.002 0.000 1.022 13 E CA 0.847 57.247 56.400 -0.001 0.000 0.823 13 E CB -0.563 29.136 29.700 -0.001 0.000 0.744 13 E HN 0.216 nan 8.360 nan 0.000 0.456 14 L N 1.500 122.721 121.223 -0.003 0.000 2.351 14 L HA -0.197 4.143 4.340 0.000 0.000 0.220 14 L C 1.698 178.565 176.870 -0.005 0.000 1.127 14 L CA 2.134 56.971 54.840 -0.004 0.000 0.786 14 L CB -1.325 40.731 42.059 -0.004 0.000 0.914 14 L HN 0.339 nan 8.230 nan 0.000 0.443 15 N N -3.106 115.591 118.700 -0.004 0.000 2.460 15 N HA -0.084 4.656 4.740 0.000 0.000 0.193 15 N C 1.422 176.930 175.510 -0.003 0.000 1.080 15 N CA 0.766 53.814 53.050 -0.004 0.000 0.869 15 N CB -0.454 38.031 38.487 -0.004 0.000 1.201 15 N HN -0.008 nan 8.380 nan 0.000 0.457 16 T N 1.152 115.705 114.554 -0.002 0.000 2.595 16 T HA -0.244 4.106 4.350 0.000 0.000 0.264 16 T C 1.534 176.234 174.700 0.001 0.000 1.058 16 T CA 2.159 64.259 62.100 -0.000 0.000 1.166 16 T CB -0.651 68.217 68.868 -0.000 0.000 0.863 16 T HN 0.566 nan 8.240 nan 0.000 0.415 17 E N 2.484 122.684 120.200 0.000 0.000 2.114 17 E HA -0.167 4.183 4.350 0.000 0.000 0.199 17 E C 2.099 178.701 176.600 0.002 0.000 1.008 17 E CA 0.942 57.343 56.400 0.002 0.000 0.810 17 E CB -1.090 28.610 29.700 0.001 0.000 0.739 17 E HN 0.353 nan 8.360 nan 0.000 0.456 18 L N 0.275 121.497 121.223 -0.002 0.000 1.978 18 L HA -0.212 4.128 4.340 0.000 0.000 0.218 18 L C 2.159 179.029 176.870 0.001 0.000 1.075 18 L CA 2.011 56.848 54.840 -0.005 0.000 0.767 18 L CB -0.807 41.246 42.059 -0.010 0.000 0.890 18 L HN 0.273 nan 8.230 nan 0.000 0.434 19 L N 0.628 121.853 121.223 0.003 0.000 2.013 19 L HA -0.282 4.058 4.340 0.000 0.000 0.212 19 L C 2.475 179.356 176.870 0.018 0.000 1.073 19 L CA 2.100 56.946 54.840 0.009 0.000 0.753 19 L CB -1.274 40.789 42.059 0.007 0.000 0.890 19 L HN 0.407 nan 8.230 nan 0.000 0.432 20 N N -0.313 118.395 118.700 0.014 0.000 2.011 20 N HA -0.233 4.507 4.740 0.000 0.000 0.199 20 N C 1.798 177.327 175.510 0.033 0.000 1.047 20 N CA 1.944 55.004 53.050 0.017 0.000 0.863 20 N CB -0.431 38.063 38.487 0.011 0.000 1.056 20 N HN 0.296 nan 8.380 nan 0.000 0.427 21 L N 1.198 122.441 121.223 0.033 0.000 1.948 21 L HA -0.074 4.266 4.340 0.000 0.000 0.212 21 L C 1.465 178.387 176.870 0.086 0.000 1.074 21 L CA 0.398 55.271 54.840 0.055 0.000 0.753 21 L CB -0.966 41.111 42.059 0.030 0.000 0.888 21 L HN 0.236 nan 8.230 nan 0.000 0.432 22 L N 1.533 122.780 121.223 0.040 0.000 2.780 22 L HA -0.115 4.225 4.340 0.000 0.000 0.275 22 L C 0.924 177.858 176.870 0.107 0.000 1.153 22 L CA 0.170 55.028 54.840 0.029 0.000 0.993 22 L CB -0.002 42.049 42.059 -0.013 0.000 1.319 22 L HN 0.339 nan 8.230 nan 0.000 0.479 23 R N 1.827 122.484 120.500 0.260 0.000 1.384 23 R HA -0.370 3.970 4.340 0.000 0.000 0.053 23 R C 1.522 177.910 176.300 0.147 0.000 0.951 23 R CA 2.231 58.505 56.100 0.290 0.000 1.970 23 R CB -1.405 28.997 30.300 0.171 0.000 0.294 23 R HN 0.833 nan 8.270 nan 0.000 0.723 24 E N 0.429 120.683 120.200 0.090 0.000 2.187 24 E HA -0.211 4.139 4.350 0.000 0.000 0.199 24 E C 2.004 178.625 176.600 0.036 0.000 1.004 24 E CA 1.902 58.329 56.400 0.044 0.000 0.813 24 E CB 0.044 29.762 29.700 0.029 0.000 0.736 24 E HN 0.465 nan 8.360 nan 0.000 0.468 25 Q N -1.292 118.549 119.800 0.069 0.000 2.477 25 Q HA -0.017 4.323 4.340 0.000 0.000 0.252 25 Q C 1.830 177.876 176.000 0.077 0.000 0.869 25 Q CA -0.042 55.793 55.803 0.053 0.000 0.969 25 Q CB 0.003 28.775 28.738 0.056 0.000 1.144 25 Q HN 0.293 nan 8.270 nan 0.000 0.577 26 F N 2.075 122.019 119.950 -0.010 0.000 2.060 26 F HA -0.117 4.410 4.527 -0.000 0.000 0.295 26 F C 1.697 177.493 175.800 -0.007 0.000 1.120 26 F CA 2.018 60.014 58.000 -0.007 0.000 1.205 26 F CB -0.417 38.580 39.000 -0.006 0.000 0.986 26 F HN 0.094 nan 8.300 nan 0.000 0.470 27 N N 0.721 119.295 118.700 -0.209 0.000 2.192 27 N HA -0.231 4.509 4.740 0.000 0.000 0.188 27 N C 1.999 177.359 175.510 -0.250 0.000 1.013 27 N CA 1.312 54.174 53.050 -0.313 0.000 0.863 27 N CB -0.267 38.196 38.487 -0.039 0.000 0.990 27 N HN 0.362 nan 8.380 nan 0.000 0.430 28 L N 0.655 121.792 121.223 -0.144 0.000 2.013 28 L HA -0.229 4.111 4.340 0.000 0.000 0.212 28 L C 2.439 179.227 176.870 -0.137 0.000 1.073 28 L CA 1.315 56.091 54.840 -0.107 0.000 0.753 28 L CB -0.350 41.671 42.059 -0.064 0.000 0.890 28 L HN 0.148 nan 8.230 nan 0.000 0.432 29 R N -0.531 119.859 120.500 -0.184 0.000 2.097 29 R HA -0.199 4.141 4.340 0.000 0.000 0.236 29 R C 2.240 178.429 176.300 -0.184 0.000 1.135 29 R CA 1.697 57.694 56.100 -0.171 0.000 0.934 29 R CB -0.559 29.622 30.300 -0.199 0.000 0.846 29 R HN 0.235 nan 8.270 nan 0.000 0.431 30 M N 0.162 119.592 119.600 -0.284 0.000 2.065 30 M HA -0.185 4.295 4.480 0.000 0.000 0.259 30 M C 2.093 178.314 176.300 -0.133 0.000 1.071 30 M CA 1.630 56.800 55.300 -0.216 0.000 1.109 30 M CB -1.411 31.022 32.600 -0.277 0.000 1.313 30 M HN 0.249 nan 8.290 nan 0.000 0.408 31 Q N -0.177 119.546 119.800 -0.128 0.000 2.515 31 Q HA -0.042 4.298 4.340 0.000 0.000 0.215 31 Q C 1.533 177.497 176.000 -0.060 0.000 0.983 31 Q CA 1.230 56.986 55.803 -0.078 0.000 0.905 31 Q CB 0.088 28.785 28.738 -0.068 0.000 0.961 31 Q HN 0.565 nan 8.270 nan 0.000 0.503 32 A N -0.896 121.883 122.820 -0.069 0.000 2.013 32 A HA 0.341 4.661 4.320 0.000 0.000 0.204 32 A C 1.921 179.480 177.584 -0.043 0.000 1.262 32 A CA 0.625 52.633 52.037 -0.048 0.000 0.800 32 A CB -0.236 18.736 19.000 -0.048 0.000 0.909 32 A HN 0.396 nan 8.150 nan 0.000 0.472 33 A N 0.715 123.502 122.820 -0.056 0.000 1.832 33 A HA 0.043 4.363 4.320 0.000 0.000 0.214 33 A C 1.823 179.386 177.584 -0.036 0.000 1.204 33 A CA 1.586 53.596 52.037 -0.044 0.000 0.606 33 A CB -1.069 17.899 19.000 -0.053 0.000 0.849 33 A HN 0.937 nan 8.150 nan 0.000 0.445 34 S N 0.317 115.992 115.700 -0.042 0.000 3.870 34 S HA 0.446 4.916 4.470 0.000 0.000 0.198 34 S C 1.056 175.640 174.600 -0.026 0.000 1.336 34 S CA 0.262 58.444 58.200 -0.031 0.000 1.049 34 S CB -1.459 61.721 63.200 -0.034 0.000 1.412 34 S HN 1.876 nan 8.310 nan 0.000 0.448 35 G N 1.362 110.149 108.800 -0.023 0.000 2.564 35 G HA2 -0.275 3.685 3.960 0.000 0.000 0.273 35 G HA3 -0.275 3.685 3.960 0.000 0.000 0.273 35 G C -0.158 174.731 174.900 -0.019 0.000 1.242 35 G CA 0.066 45.155 45.100 -0.017 0.000 0.951 35 G HN 0.958 nan 8.290 nan 0.000 0.564 36 Q N -2.066 117.726 119.800 -0.014 0.000 0.431 36 Q HA -0.116 4.224 4.340 0.000 0.000 0.333 36 Q C 0.608 176.602 176.000 -0.011 0.000 1.085 36 Q CA 0.646 56.441 55.803 -0.013 0.000 0.268 36 Q CB -0.614 28.112 28.738 -0.020 0.000 5.583 36 Q HN 2.064 nan 8.270 nan 0.000 0.319 37 L N 0.709 121.928 121.223 -0.007 0.000 3.271 37 L HA -0.268 4.072 4.340 0.000 0.000 0.625 37 L C 0.607 177.486 176.870 0.015 0.000 1.016 37 L CA 0.469 55.310 54.840 0.000 0.000 1.256 37 L CB -0.113 41.939 42.059 -0.012 0.000 1.457 37 L HN 0.622 nan 8.230 nan 0.000 0.754 38 Q N 2.902 122.718 119.800 0.026 0.000 2.280 38 Q HA 0.065 4.405 4.340 0.000 0.000 0.202 38 Q C -0.024 176.015 176.000 0.066 0.000 0.903 38 Q CA 0.413 56.234 55.803 0.031 0.000 0.948 38 Q CB 0.407 29.157 28.738 0.021 0.000 1.058 38 Q HN 0.709 nan 8.270 nan 0.000 0.493 39 Q N 0.710 120.572 119.800 0.103 0.000 2.849 39 Q HA 0.170 4.510 4.340 0.000 0.000 0.289 39 Q C 0.775 176.912 176.000 0.228 0.000 1.012 39 Q CA -0.160 55.795 55.803 0.252 0.000 0.899 39 Q CB 1.071 29.962 28.738 0.255 0.000 1.235 39 Q HN 0.213 nan 8.270 nan 0.000 0.457 40 S N 0.472 116.285 115.700 0.189 0.000 2.359 40 S HA -0.312 4.158 4.470 0.000 0.000 0.224 40 S C 1.769 176.443 174.600 0.122 0.000 1.035 40 S CA 1.877 60.142 58.200 0.108 0.000 1.018 40 S CB -0.745 62.499 63.200 0.074 0.000 0.876 40 S HN 0.885 nan 8.310 nan 0.000 0.448 41 H N 0.788 119.855 119.070 -0.005 0.000 2.472 41 H HA -0.077 4.479 4.556 0.000 0.000 0.296 41 H C 1.830 177.156 175.328 -0.003 0.000 1.120 41 H CA 1.161 57.206 56.048 -0.003 0.000 1.250 41 H CB -0.451 29.309 29.762 -0.003 0.000 1.366 41 H HN 0.296 nan 8.280 nan 0.000 0.524 42 L N 0.623 121.586 121.223 -0.434 0.000 1.976 42 L HA -0.109 4.231 4.340 0.000 0.000 0.209 42 L C 2.762 179.545 176.870 -0.146 0.000 1.071 42 L CA 1.564 56.186 54.840 -0.364 0.000 0.746 42 L CB -0.872 41.014 42.059 -0.288 0.000 0.890 42 L HN 0.406 nan 8.230 nan 0.000 0.432 43 L N -0.783 120.390 121.223 -0.082 0.000 2.127 43 L HA -0.276 4.064 4.340 0.000 0.000 0.211 43 L C 2.612 179.466 176.870 -0.027 0.000 1.089 43 L CA 1.259 56.074 54.840 -0.043 0.000 0.757 43 L CB -0.209 41.834 42.059 -0.026 0.000 0.899 43 L HN 0.241 nan 8.230 nan 0.000 0.434 44 K N 0.218 120.608 120.400 -0.016 0.000 2.020 44 K HA -0.184 4.136 4.320 0.000 0.000 0.212 44 K C 1.213 177.808 176.600 -0.009 0.000 1.050 44 K CA 1.449 57.737 56.287 0.003 0.000 0.929 44 K CB -0.260 32.259 32.500 0.033 0.000 0.714 44 K HN 0.455 nan 8.250 nan 0.000 0.443 45 Q N -0.961 118.821 119.800 -0.029 0.000 2.577 45 Q HA 0.107 4.447 4.340 0.000 0.000 0.183 45 Q C 1.196 177.180 176.000 -0.026 0.000 1.167 45 Q CA 0.615 56.401 55.803 -0.030 0.000 1.234 45 Q CB 0.212 28.916 28.738 -0.056 0.000 1.569 45 Q HN 0.014 nan 8.270 nan 0.000 0.656 46 V N -1.566 118.334 119.914 -0.024 0.000 0.558 46 V HA -0.499 3.621 4.120 0.000 0.000 0.092 46 V C 1.744 177.836 176.094 -0.004 0.000 2.022 46 V CA 2.551 64.843 62.300 -0.014 0.000 3.478 46 V CB -1.390 30.423 31.823 -0.016 0.000 0.770 46 V HN 0.743 nan 8.190 nan 0.000 0.801 47 R N 0.136 120.635 120.500 -0.003 0.000 2.105 47 R HA -0.141 4.199 4.340 0.000 0.000 0.239 47 R C 2.282 178.584 176.300 0.003 0.000 1.135 47 R CA 2.075 58.177 56.100 0.003 0.000 0.967 47 R CB -0.359 29.943 30.300 0.004 0.000 0.861 47 R HN 0.676 nan 8.270 nan 0.000 0.442 48 R N 0.378 120.878 120.500 0.000 0.000 2.093 48 R HA -0.051 4.289 4.340 0.000 0.000 0.224 48 R C 1.522 177.823 176.300 0.001 0.000 1.101 48 R CA 1.253 57.354 56.100 0.002 0.000 0.979 48 R CB -0.152 30.150 30.300 0.002 0.000 0.877 48 R HN 0.205 nan 8.270 nan 0.000 0.441 49 D N 0.617 121.016 120.400 -0.001 0.000 2.077 49 D HA -0.125 4.515 4.640 0.000 0.000 0.193 49 D C 2.016 178.317 176.300 0.001 0.000 0.989 49 D CA 1.101 55.100 54.000 -0.001 0.000 0.831 49 D CB -0.388 40.410 40.800 -0.004 0.000 0.979 49 D HN -0.115 nan 8.370 nan 0.000 0.449 50 V N 1.409 121.324 119.914 0.002 0.000 2.317 50 V HA -0.330 3.790 4.120 0.000 0.000 0.251 50 V C 2.352 178.448 176.094 0.004 0.000 1.065 50 V CA 1.952 64.254 62.300 0.004 0.000 1.049 50 V CB -1.039 30.788 31.823 0.007 0.000 0.651 50 V HN 0.245 nan 8.190 nan 0.000 0.450 51 A N 0.029 122.851 122.820 0.004 0.000 1.837 51 A HA -0.305 4.015 4.320 0.000 0.000 0.216 51 A C 2.323 179.908 177.584 0.003 0.000 1.210 51 A CA 2.432 54.471 52.037 0.003 0.000 0.632 51 A CB -0.787 18.215 19.000 0.004 0.000 0.843 51 A HN 0.475 nan 8.150 nan 0.000 0.448 52 R N -0.934 119.568 120.500 0.002 0.000 2.159 52 R HA -0.220 4.120 4.340 0.000 0.000 0.249 52 R C 2.085 178.386 176.300 0.002 0.000 1.136 52 R CA 2.080 58.181 56.100 0.002 0.000 0.951 52 R CB -1.096 29.205 30.300 0.002 0.000 0.876 52 R HN 0.448 nan 8.270 nan 0.000 0.440 53 V N 1.204 121.118 119.914 0.002 0.000 2.219 53 V HA -0.322 3.798 4.120 0.000 0.000 0.248 53 V C 2.262 178.357 176.094 0.001 0.000 1.053 53 V CA 1.994 64.295 62.300 0.001 0.000 1.009 53 V CB -0.524 31.300 31.823 0.001 0.000 0.636 53 V HN 0.362 nan 8.190 nan 0.000 0.445 54 K N -0.276 120.125 120.400 0.002 0.000 2.211 54 K HA -0.160 4.160 4.320 0.000 0.000 0.204 54 K C 2.196 178.797 176.600 0.001 0.000 1.047 54 K CA 1.822 58.110 56.287 0.002 0.000 0.935 54 K CB -0.414 32.087 32.500 0.002 0.000 0.728 54 K HN 0.610 nan 8.250 nan 0.000 0.452 55 T N 1.693 116.248 114.554 0.002 0.000 2.708 55 T HA -0.100 4.250 4.350 0.000 0.000 0.266 55 T C 1.195 175.896 174.700 0.001 0.000 1.037 55 T CA 0.652 62.753 62.100 0.002 0.000 1.146 55 T CB 0.017 68.886 68.868 0.002 0.000 0.865 55 T HN -0.033 nan 8.240 nan 0.000 0.435 56 L N 1.469 122.693 121.223 0.001 0.000 2.475 56 L HA 0.123 4.463 4.340 0.000 0.000 0.212 56 L C 1.652 178.522 176.870 0.000 0.000 1.204 56 L CA 0.281 55.122 54.840 0.001 0.000 0.843 56 L CB 0.004 42.063 42.059 0.001 0.000 1.360 56 L HN 0.182 nan 8.230 nan 0.000 0.527 57 L N -0.349 120.874 121.223 0.000 0.000 3.159 57 L HA -0.435 3.905 4.340 0.000 0.000 0.370 57 L C 1.858 178.728 176.870 -0.000 0.000 1.458 57 L CA 2.374 57.213 54.840 -0.000 0.000 3.093 57 L CB -1.369 40.689 42.059 -0.000 0.000 1.152 57 L HN 0.967 nan 8.230 nan 0.000 0.779 58 N N -0.202 118.498 118.700 0.000 0.000 2.000 58 N HA -0.248 4.492 4.740 0.000 0.000 0.197 58 N C 1.376 176.886 175.510 0.000 0.000 1.076 58 N CA 2.365 55.415 53.050 0.000 0.000 0.869 58 N CB -0.013 38.474 38.487 0.000 0.000 1.068 58 N HN 0.683 nan 8.380 nan 0.000 0.426 59 E N 1.282 121.482 120.200 0.000 0.000 2.097 59 E HA -0.207 4.143 4.350 0.000 0.000 0.196 59 E C 1.693 178.293 176.600 0.000 0.000 1.000 59 E CA 1.134 57.534 56.400 0.000 0.000 0.804 59 E CB -0.445 29.255 29.700 0.001 0.000 0.740 59 E HN 0.274 nan 8.360 nan 0.000 0.454 60 K N 0.892 121.292 120.400 0.000 0.000 2.127 60 K HA -0.042 4.278 4.320 0.000 0.000 0.208 60 K C 0.720 177.320 176.600 -0.000 0.000 1.047 60 K CA 1.101 57.388 56.287 -0.000 0.000 0.927 60 K CB -0.774 31.726 32.500 -0.000 0.000 0.716 60 K HN 0.299 nan 8.250 nan 0.000 0.450 61 A N 0.467 123.287 122.820 -0.000 0.000 2.567 61 A HA 0.322 4.642 4.320 0.000 0.000 0.240 61 A C 0.709 178.293 177.584 -0.000 0.000 1.053 61 A CA 1.047 53.084 52.037 -0.001 0.000 0.755 61 A CB -0.216 18.783 19.000 -0.001 0.000 0.978 61 A HN 0.476 nan 8.150 nan 0.000 0.507 62 G N 0.946 109.745 108.800 -0.001 0.000 2.678 62 G HA2 0.438 4.398 3.960 0.000 0.000 0.175 62 G HA3 0.438 4.398 3.960 0.000 0.000 0.175 62 G C -0.022 174.878 174.900 -0.001 0.000 1.078 62 G CA -0.009 45.091 45.100 -0.001 0.000 0.864 62 G HN 1.886 nan 8.290 nan 0.000 0.521 63 A N 0.000 122.820 122.820 -0.001 0.000 2.254 63 A HA 0.000 4.320 4.320 0.000 0.000 0.244 63 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 63 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486