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 3df2_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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 K N 1.078 121.479 120.400 0.002 0.000 2.008 2 K HA 0.098 4.418 4.320 0.000 0.000 0.226 2 K C 1.645 178.246 176.600 0.001 0.000 0.994 2 K CA 1.693 57.981 56.287 0.002 0.000 1.069 2 K CB -0.164 32.337 32.500 0.002 0.000 0.760 2 K HN 0.666 nan 8.250 nan 0.000 0.465 3 A N 1.419 124.239 122.820 0.001 0.000 2.206 3 A HA -0.094 4.226 4.320 0.000 0.000 0.211 3 A C 1.898 179.483 177.584 0.001 0.000 1.158 3 A CA 0.939 52.977 52.037 0.001 0.000 0.761 3 A CB -0.364 18.637 19.000 0.001 0.000 0.801 3 A HN 0.417 nan 8.150 nan 0.000 0.473 4 K N 0.296 120.696 120.400 0.001 0.000 2.218 4 K HA -0.194 4.126 4.320 0.000 0.000 0.205 4 K C 1.039 177.639 176.600 0.000 0.000 1.046 4 K CA 1.580 57.867 56.287 0.001 0.000 0.933 4 K CB -0.030 32.470 32.500 0.001 0.000 0.728 4 K HN 0.420 nan 8.250 nan 0.000 0.454 5 E N 0.512 120.712 120.200 0.000 0.000 2.427 5 E HA -0.054 4.296 4.350 0.000 0.000 0.196 5 E C 0.738 177.338 176.600 -0.000 0.000 1.028 5 E CA 0.193 56.593 56.400 -0.000 0.000 0.864 5 E CB 0.071 29.771 29.700 -0.000 0.000 0.813 5 E HN 0.222 nan 8.360 nan 0.000 0.514 6 L N 0.733 121.956 121.223 0.000 0.000 2.476 6 L HA 0.078 4.418 4.340 0.000 0.000 0.255 6 L C 1.566 178.436 176.870 0.000 0.000 1.218 6 L CA 0.342 55.182 54.840 0.000 0.000 0.819 6 L CB 0.261 42.320 42.059 0.000 0.000 1.119 6 L HN 0.086 nan 8.230 nan 0.000 0.485 7 R N 0.110 120.610 120.500 0.000 0.000 4.002 7 R HA -0.229 4.111 4.340 0.000 0.000 0.443 7 R C 1.452 177.751 176.300 -0.000 0.000 0.770 7 R CA 1.748 57.848 56.100 -0.000 0.000 1.648 7 R CB -1.123 29.177 30.300 0.000 0.000 2.287 7 R HN 0.758 nan 8.270 nan 0.000 0.454 8 E N 1.051 121.251 120.200 -0.000 0.000 2.085 8 E HA -0.101 4.249 4.350 0.000 0.000 0.194 8 E C 0.140 176.740 176.600 -0.001 0.000 0.994 8 E CA 1.555 57.955 56.400 -0.001 0.000 0.801 8 E CB -0.155 29.545 29.700 -0.001 0.000 0.743 8 E HN 0.345 nan 8.360 nan 0.000 0.453 9 K N -1.183 119.217 120.400 -0.001 0.000 7.329 9 K HA -0.187 4.133 4.320 0.000 0.000 0.591 9 K C 1.073 177.672 176.600 -0.001 0.000 2.583 9 K CA 0.761 57.047 56.287 -0.001 0.000 2.016 9 K CB -0.963 31.537 32.500 -0.001 0.000 2.225 9 K HN 0.228 nan 8.250 nan 0.000 0.215 10 S N 0.555 116.254 115.700 -0.001 0.000 2.320 10 S HA -0.375 4.095 4.470 0.000 0.000 0.320 10 S C 1.747 176.346 174.600 -0.002 0.000 1.090 10 S CA 2.383 60.582 58.200 -0.002 0.000 1.631 10 S CB -1.165 62.033 63.200 -0.002 0.000 1.389 10 S HN 0.550 nan 8.310 nan 0.000 0.474 11 V N 3.072 122.984 119.914 -0.002 0.000 2.226 11 V HA -0.305 3.815 4.120 0.000 0.000 0.254 11 V C 2.737 178.829 176.094 -0.002 0.000 1.065 11 V CA 2.678 64.977 62.300 -0.003 0.000 1.039 11 V CB -1.300 30.522 31.823 -0.002 0.000 0.653 11 V HN 0.672 nan 8.190 nan 0.000 0.450 12 E N -0.792 119.407 120.200 -0.002 0.000 2.463 12 E HA -0.183 4.167 4.350 0.000 0.000 0.201 12 E C 2.033 178.632 176.600 -0.002 0.000 1.045 12 E CA 0.661 57.060 56.400 -0.002 0.000 0.872 12 E CB -0.028 29.671 29.700 -0.001 0.000 0.797 12 E HN 0.612 nan 8.360 nan 0.000 0.538 13 E N 0.073 120.272 120.200 -0.002 0.000 2.152 13 E HA 0.006 4.356 4.350 0.000 0.000 0.195 13 E C 2.090 178.689 176.600 -0.002 0.000 0.934 13 E CA -0.000 56.399 56.400 -0.002 0.000 0.869 13 E CB -0.044 29.655 29.700 -0.001 0.000 0.842 13 E HN 0.145 nan 8.360 nan 0.000 0.472 14 L N 2.546 123.767 121.223 -0.003 0.000 2.103 14 L HA -0.255 4.085 4.340 0.000 0.000 0.215 14 L C 1.816 178.684 176.870 -0.004 0.000 1.080 14 L CA 2.069 56.907 54.840 -0.003 0.000 0.764 14 L CB -1.628 40.429 42.059 -0.004 0.000 0.890 14 L HN 0.224 nan 8.230 nan 0.000 0.435 15 N N -1.519 117.179 118.700 -0.004 0.000 2.300 15 N HA -0.122 4.618 4.740 0.000 0.000 0.179 15 N C 1.503 177.011 175.510 -0.003 0.000 1.016 15 N CA 1.315 54.362 53.050 -0.004 0.000 0.876 15 N CB -0.943 37.541 38.487 -0.004 0.000 0.979 15 N HN 0.229 nan 8.380 nan 0.000 0.432 16 T N 1.489 116.042 114.554 -0.002 0.000 2.520 16 T HA -0.247 4.103 4.350 0.000 0.000 0.258 16 T C 1.665 176.365 174.700 -0.000 0.000 1.125 16 T CA 2.014 64.113 62.100 -0.001 0.000 1.206 16 T CB -0.731 68.137 68.868 -0.001 0.000 0.864 16 T HN 0.572 nan 8.240 nan 0.000 0.400 17 E N 2.200 122.400 120.200 -0.000 0.000 2.187 17 E HA -0.163 4.187 4.350 0.000 0.000 0.199 17 E C 2.069 178.671 176.600 0.002 0.000 1.004 17 E CA 0.888 57.289 56.400 0.001 0.000 0.813 17 E CB -0.962 28.739 29.700 0.001 0.000 0.736 17 E HN 0.298 nan 8.360 nan 0.000 0.468 18 L N 0.115 121.337 121.223 -0.001 0.000 1.997 18 L HA -0.194 4.146 4.340 0.000 0.000 0.216 18 L C 2.176 179.046 176.870 -0.000 0.000 1.074 18 L CA 1.917 56.755 54.840 -0.003 0.000 0.763 18 L CB -0.849 41.206 42.059 -0.007 0.000 0.890 18 L HN 0.300 nan 8.230 nan 0.000 0.434 19 L N 0.078 121.302 121.223 0.001 0.000 2.042 19 L HA -0.232 4.108 4.340 0.000 0.000 0.210 19 L C 2.310 179.188 176.870 0.014 0.000 1.076 19 L CA 1.827 56.671 54.840 0.006 0.000 0.749 19 L CB -0.992 41.070 42.059 0.004 0.000 0.893 19 L HN 0.382 nan 8.230 nan 0.000 0.432 20 N N -0.387 118.319 118.700 0.011 0.000 2.005 20 N HA -0.238 4.502 4.740 0.000 0.000 0.199 20 N C 1.757 177.283 175.510 0.026 0.000 1.054 20 N CA 1.887 54.945 53.050 0.013 0.000 0.864 20 N CB -0.342 38.149 38.487 0.007 0.000 1.063 20 N HN 0.272 nan 8.380 nan 0.000 0.428 21 L N 0.751 121.991 121.223 0.027 0.000 1.943 21 L HA -0.060 4.280 4.340 0.000 0.000 0.215 21 L C 1.178 178.089 176.870 0.068 0.000 1.074 21 L CA 0.385 55.251 54.840 0.044 0.000 0.759 21 L CB -1.222 40.855 42.059 0.029 0.000 0.888 21 L HN 0.198 nan 8.230 nan 0.000 0.433 22 L N 1.364 122.607 121.223 0.033 0.000 2.700 22 L HA -0.049 4.291 4.340 0.000 0.000 0.276 22 L C 0.984 177.895 176.870 0.068 0.000 1.200 22 L CA 0.543 55.393 54.840 0.016 0.000 0.951 22 L CB -0.079 41.969 42.059 -0.019 0.000 1.226 22 L HN 0.363 nan 8.230 nan 0.000 0.489 23 R N 1.783 122.377 120.500 0.157 0.000 1.206 23 R HA -0.311 4.029 4.340 0.000 0.000 0.020 23 R C 1.542 177.941 176.300 0.164 0.000 0.960 23 R CA 1.956 58.198 56.100 0.237 0.000 1.963 23 R CB -1.605 28.768 30.300 0.122 0.000 0.163 23 R HN 0.812 nan 8.270 nan 0.000 0.724 24 E N 0.685 120.938 120.200 0.089 0.000 2.136 24 E HA -0.229 4.121 4.350 0.000 0.000 0.202 24 E C 1.881 178.508 176.600 0.045 0.000 1.019 24 E CA 1.811 58.240 56.400 0.049 0.000 0.819 24 E CB -0.070 29.647 29.700 0.028 0.000 0.739 24 E HN 0.507 nan 8.360 nan 0.000 0.458 25 Q N -1.226 118.618 119.800 0.072 0.000 2.394 25 Q HA -0.014 4.326 4.340 0.000 0.000 0.218 25 Q C 2.063 178.112 176.000 0.082 0.000 0.907 25 Q CA 0.011 55.848 55.803 0.056 0.000 0.919 25 Q CB 0.052 28.823 28.738 0.055 0.000 1.051 25 Q HN 0.224 nan 8.270 nan 0.000 0.538 26 F N 1.849 121.794 119.950 -0.008 0.000 2.060 26 F HA -0.106 4.421 4.527 0.000 0.000 0.295 26 F C 1.700 177.497 175.800 -0.005 0.000 1.120 26 F CA 1.791 59.788 58.000 -0.006 0.000 1.205 26 F CB -0.448 38.549 39.000 -0.005 0.000 0.986 26 F HN 0.080 nan 8.300 nan 0.000 0.470 27 N N 0.893 119.582 118.700 -0.018 0.000 2.091 27 N HA -0.239 4.501 4.740 0.000 0.000 0.193 27 N C 1.957 177.352 175.510 -0.192 0.000 1.021 27 N CA 1.329 54.293 53.050 -0.144 0.000 0.862 27 N CB -0.262 38.254 38.487 0.048 0.000 1.018 27 N HN 0.288 nan 8.380 nan 0.000 0.429 28 L N 1.471 122.629 121.223 -0.109 0.000 1.971 28 L HA -0.209 4.131 4.340 0.000 0.000 0.215 28 L C 2.419 179.209 176.870 -0.133 0.000 1.072 28 L CA 1.772 56.557 54.840 -0.091 0.000 0.758 28 L CB -1.001 41.026 42.059 -0.053 0.000 0.889 28 L HN 0.231 nan 8.230 nan 0.000 0.433 29 R N -0.955 119.444 120.500 -0.169 0.000 2.112 29 R HA -0.239 4.101 4.340 0.000 0.000 0.242 29 R C 2.202 178.373 176.300 -0.216 0.000 1.137 29 R CA 1.715 57.709 56.100 -0.175 0.000 0.944 29 R CB -0.349 29.838 30.300 -0.188 0.000 0.857 29 R HN 0.303 nan 8.270 nan 0.000 0.435 30 M N 0.426 119.810 119.600 -0.360 0.000 2.065 30 M HA -0.210 4.270 4.480 0.000 0.000 0.259 30 M C 2.277 178.476 176.300 -0.168 0.000 1.069 30 M CA 1.640 56.758 55.300 -0.304 0.000 1.110 30 M CB -1.230 31.113 32.600 -0.427 0.000 1.328 30 M HN 0.245 nan 8.290 nan 0.000 0.405 31 Q N -0.043 119.668 119.800 -0.149 0.000 2.308 31 Q HA -0.133 4.207 4.340 0.000 0.000 0.209 31 Q C 1.903 177.864 176.000 -0.064 0.000 0.985 31 Q CA 1.679 57.431 55.803 -0.085 0.000 0.881 31 Q CB 0.032 28.730 28.738 -0.067 0.000 0.917 31 Q HN 0.528 nan 8.270 nan 0.000 0.443 32 A N 0.558 123.334 122.820 -0.074 0.000 1.832 32 A HA -0.004 4.316 4.320 0.000 0.000 0.214 32 A C 2.250 179.808 177.584 -0.044 0.000 1.204 32 A CA 1.346 53.352 52.037 -0.051 0.000 0.606 32 A CB -1.075 17.894 19.000 -0.051 0.000 0.849 32 A HN 0.503 nan 8.150 nan 0.000 0.445 33 A N -0.539 122.248 122.820 -0.055 0.000 2.070 33 A HA 0.026 4.346 4.320 0.000 0.000 0.220 33 A C 1.844 179.406 177.584 -0.037 0.000 1.159 33 A CA 1.588 53.600 52.037 -0.042 0.000 0.656 33 A CB -0.586 18.386 19.000 -0.047 0.000 0.800 33 A HN 0.391 nan 8.150 nan 0.000 0.453 34 S N -0.189 115.484 115.700 -0.045 0.000 2.768 34 S HA 0.422 4.892 4.470 0.000 0.000 0.246 34 S C 1.306 175.891 174.600 -0.026 0.000 1.006 34 S CA 0.405 58.584 58.200 -0.035 0.000 1.075 34 S CB -0.835 62.340 63.200 -0.042 0.000 0.786 34 S HN 1.316 nan 8.310 nan 0.000 0.468 35 G N 2.121 110.908 108.800 -0.023 0.000 2.561 35 G HA2 -0.415 3.545 3.960 0.000 0.000 0.289 35 G HA3 -0.415 3.545 3.960 0.000 0.000 0.289 35 G C 0.179 175.070 174.900 -0.016 0.000 1.169 35 G CA 0.400 45.490 45.100 -0.016 0.000 0.980 35 G HN 0.554 nan 8.290 nan 0.000 0.550 36 Q N -0.902 118.891 119.800 -0.012 0.000 2.129 36 Q HA -0.227 4.113 4.340 0.000 0.000 0.458 36 Q C 1.259 177.255 176.000 -0.006 0.000 0.769 36 Q CA 1.611 57.409 55.803 -0.008 0.000 0.829 36 Q CB -0.958 27.774 28.738 -0.011 0.000 3.643 36 Q HN 2.026 nan 8.270 nan 0.000 0.888 37 L N 0.944 122.164 121.223 -0.005 0.000 3.798 37 L HA -0.285 4.055 4.340 0.000 0.000 0.582 37 L C 0.523 177.401 176.870 0.014 0.000 1.096 37 L CA 0.227 55.068 54.840 0.002 0.000 0.892 37 L CB -0.126 41.926 42.059 -0.011 0.000 1.181 37 L HN 0.530 nan 8.230 nan 0.000 0.772 38 Q N 0.896 120.710 119.800 0.023 0.000 2.360 38 Q HA 0.032 4.372 4.340 0.000 0.000 0.202 38 Q C 0.341 176.375 176.000 0.057 0.000 0.915 38 Q CA 0.464 56.283 55.803 0.025 0.000 0.943 38 Q CB 0.321 29.068 28.738 0.015 0.000 1.064 38 Q HN 0.671 nan 8.270 nan 0.000 0.511 39 Q N 1.240 121.096 119.800 0.093 0.000 3.207 39 Q HA 0.124 4.464 4.340 0.000 0.000 0.335 39 Q C 1.153 177.286 176.000 0.221 0.000 1.374 39 Q CA -0.028 55.905 55.803 0.217 0.000 1.023 39 Q CB 0.453 29.283 28.738 0.152 0.000 1.576 39 Q HN 0.293 nan 8.270 nan 0.000 0.515 40 S N 0.303 116.118 115.700 0.191 0.000 2.353 40 S HA -0.298 4.172 4.470 0.000 0.000 0.222 40 S C 1.756 176.452 174.600 0.161 0.000 1.035 40 S CA 1.809 60.083 58.200 0.124 0.000 1.025 40 S CB -0.916 62.329 63.200 0.075 0.000 0.902 40 S HN 0.829 nan 8.310 nan 0.000 0.440 41 H N 1.060 120.127 119.070 -0.006 0.000 2.437 41 H HA -0.082 4.474 4.556 0.000 0.000 0.296 41 H C 1.932 177.258 175.328 -0.003 0.000 1.121 41 H CA 1.117 57.163 56.048 -0.004 0.000 1.255 41 H CB -0.505 29.255 29.762 -0.003 0.000 1.366 41 H HN 0.275 nan 8.280 nan 0.000 0.512 42 L N 0.856 121.856 121.223 -0.372 0.000 2.013 42 L HA -0.192 4.148 4.340 0.000 0.000 0.212 42 L C 2.660 179.449 176.870 -0.135 0.000 1.073 42 L CA 1.545 56.182 54.840 -0.339 0.000 0.753 42 L CB -0.668 41.256 42.059 -0.226 0.000 0.890 42 L HN 0.392 nan 8.230 nan 0.000 0.432 43 L N -1.207 119.978 121.223 -0.063 0.000 2.042 43 L HA -0.265 4.075 4.340 0.000 0.000 0.210 43 L C 2.587 179.443 176.870 -0.023 0.000 1.076 43 L CA 1.264 56.085 54.840 -0.031 0.000 0.749 43 L CB -0.667 41.384 42.059 -0.012 0.000 0.893 43 L HN 0.208 nan 8.230 nan 0.000 0.432 44 K N 0.407 120.802 120.400 -0.010 0.000 2.001 44 K HA -0.166 4.154 4.320 0.000 0.000 0.214 44 K C 1.370 177.962 176.600 -0.013 0.000 1.050 44 K CA 1.440 57.730 56.287 0.003 0.000 0.934 44 K CB -0.248 32.272 32.500 0.033 0.000 0.718 44 K HN 0.326 nan 8.250 nan 0.000 0.443 45 Q N -0.833 118.944 119.800 -0.039 0.000 2.577 45 Q HA 0.096 4.436 4.340 0.000 0.000 0.183 45 Q C 1.256 177.231 176.000 -0.041 0.000 1.167 45 Q CA 0.410 56.187 55.803 -0.045 0.000 1.234 45 Q CB 0.102 28.792 28.738 -0.081 0.000 1.569 45 Q HN 0.025 nan 8.270 nan 0.000 0.656 46 V N -1.040 118.850 119.914 -0.040 0.000 0.601 46 V HA -0.506 3.614 4.120 0.000 0.000 0.092 46 V C 1.821 177.907 176.094 -0.013 0.000 1.742 46 V CA 2.686 64.969 62.300 -0.027 0.000 3.367 46 V CB -1.416 30.388 31.823 -0.032 0.000 0.651 46 V HN 0.741 nan 8.190 nan 0.000 0.670 47 R N -0.211 120.283 120.500 -0.010 0.000 2.127 47 R HA -0.165 4.175 4.340 0.000 0.000 0.238 47 R C 2.238 178.537 176.300 -0.002 0.000 1.134 47 R CA 2.068 58.167 56.100 -0.002 0.000 0.975 47 R CB -0.335 29.965 30.300 -0.000 0.000 0.865 47 R HN 0.617 nan 8.270 nan 0.000 0.447 48 R N 0.653 121.149 120.500 -0.005 0.000 2.062 48 R HA -0.094 4.246 4.340 0.000 0.000 0.229 48 R C 1.609 177.907 176.300 -0.003 0.000 1.128 48 R CA 1.745 57.844 56.100 -0.003 0.000 0.960 48 R CB -0.111 30.187 30.300 -0.004 0.000 0.855 48 R HN 0.146 nan 8.270 nan 0.000 0.432 49 D N -0.359 120.037 120.400 -0.007 0.000 2.103 49 D HA -0.176 4.464 4.640 0.000 0.000 0.190 49 D C 1.845 178.144 176.300 -0.002 0.000 0.997 49 D CA 1.528 55.524 54.000 -0.005 0.000 0.833 49 D CB -0.334 40.461 40.800 -0.009 0.000 0.961 49 D HN -0.048 nan 8.370 nan 0.000 0.447 50 V N 1.211 121.124 119.914 -0.001 0.000 2.313 50 V HA -0.348 3.772 4.120 0.000 0.000 0.253 50 V C 2.350 178.445 176.094 0.002 0.000 1.070 50 V CA 2.037 64.338 62.300 0.002 0.000 1.057 50 V CB -1.034 30.792 31.823 0.005 0.000 0.653 50 V HN 0.269 nan 8.190 nan 0.000 0.450 51 A N -0.113 122.708 122.820 0.001 0.000 1.837 51 A HA -0.292 4.028 4.320 0.000 0.000 0.216 51 A C 2.331 179.916 177.584 0.001 0.000 1.210 51 A CA 2.358 54.396 52.037 0.002 0.000 0.632 51 A CB -0.755 18.246 19.000 0.002 0.000 0.843 51 A HN 0.476 nan 8.150 nan 0.000 0.448 52 R N -0.873 119.627 120.500 0.001 0.000 2.133 52 R HA -0.205 4.135 4.340 0.000 0.000 0.245 52 R C 2.077 178.377 176.300 0.000 0.000 1.137 52 R CA 2.018 58.119 56.100 0.001 0.000 0.947 52 R CB -0.957 29.343 30.300 0.000 0.000 0.865 52 R HN 0.445 nan 8.270 nan 0.000 0.437 53 V N 1.244 121.158 119.914 0.000 0.000 2.252 53 V HA -0.301 3.819 4.120 0.000 0.000 0.249 53 V C 2.179 178.273 176.094 0.000 0.000 1.056 53 V CA 1.945 64.245 62.300 0.000 0.000 1.022 53 V CB -0.484 31.339 31.823 0.000 0.000 0.641 53 V HN 0.357 nan 8.190 nan 0.000 0.445 54 K N -0.248 120.152 120.400 0.001 0.000 2.211 54 K HA -0.117 4.203 4.320 0.000 0.000 0.203 54 K C 2.231 178.832 176.600 0.001 0.000 1.050 54 K CA 1.679 57.967 56.287 0.001 0.000 0.945 54 K CB -0.400 32.101 32.500 0.002 0.000 0.732 54 K HN 0.546 nan 8.250 nan 0.000 0.451 55 T N 1.872 116.427 114.554 0.001 0.000 2.674 55 T HA -0.095 4.255 4.350 0.000 0.000 0.265 55 T C 1.166 175.866 174.700 0.001 0.000 1.039 55 T CA 0.725 62.825 62.100 0.001 0.000 1.150 55 T CB -0.016 68.853 68.868 0.001 0.000 0.864 55 T HN -0.046 nan 8.240 nan 0.000 0.427 56 L N 1.346 122.569 121.223 0.001 0.000 2.464 56 L HA 0.195 4.535 4.340 0.000 0.000 0.224 56 L C 1.554 178.424 176.870 0.000 0.000 1.219 56 L CA 0.338 55.178 54.840 0.000 0.000 0.831 56 L CB 0.050 42.109 42.059 0.000 0.000 1.284 56 L HN 0.386 nan 8.230 nan 0.000 0.522 57 L N -0.274 120.948 121.223 -0.000 0.000 4.596 57 L HA -0.392 3.948 4.340 0.000 0.000 0.380 57 L C 1.540 178.410 176.870 -0.000 0.000 0.745 57 L CA 2.512 57.352 54.840 -0.000 0.000 2.543 57 L CB -1.260 40.798 42.059 -0.001 0.000 0.940 57 L HN 0.956 nan 8.230 nan 0.000 0.663 58 N N -0.172 118.528 118.700 -0.000 0.000 2.073 58 N HA -0.204 4.536 4.740 0.000 0.000 0.190 58 N C 1.369 176.879 175.510 -0.000 0.000 1.075 58 N CA 1.559 54.609 53.050 -0.000 0.000 0.866 58 N CB -0.123 38.364 38.487 0.000 0.000 1.051 58 N HN 0.728 nan 8.380 nan 0.000 0.437 59 E N 1.447 121.647 120.200 0.000 0.000 2.233 59 E HA -0.213 4.137 4.350 0.000 0.000 0.199 59 E C 1.683 178.283 176.600 0.000 0.000 1.004 59 E CA 1.175 57.575 56.400 0.000 0.000 0.819 59 E CB -0.451 29.249 29.700 0.000 0.000 0.738 59 E HN 0.362 nan 8.360 nan 0.000 0.478 60 K N 0.932 121.332 120.400 -0.000 0.000 2.034 60 K HA -0.055 4.265 4.320 0.000 0.000 0.214 60 K C 0.942 177.541 176.600 -0.000 0.000 1.051 60 K CA 1.177 57.464 56.287 -0.000 0.000 0.931 60 K CB -0.794 31.705 32.500 -0.000 0.000 0.715 60 K HN 0.320 nan 8.250 nan 0.000 0.446 61 A N 0.780 123.599 122.820 -0.000 0.000 2.580 61 A HA 0.286 4.606 4.320 0.000 0.000 0.244 61 A C 0.677 178.261 177.584 -0.000 0.000 1.045 61 A CA 1.142 53.179 52.037 -0.001 0.000 0.761 61 A CB -0.213 18.786 19.000 -0.001 0.000 0.962 61 A HN 0.500 nan 8.150 nan 0.000 0.512 62 G N 0.510 109.309 108.800 -0.001 0.000 2.599 62 G HA2 0.621 4.581 3.960 0.000 0.000 0.235 62 G HA3 0.621 4.581 3.960 0.000 0.000 0.235 62 G C -0.445 174.455 174.900 -0.000 0.000 3.235 62 G CA 0.261 45.360 45.100 -0.000 0.000 0.824 62 G HN 2.357 nan 8.290 nan 0.000 0.510 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