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 3fik_1_Y 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 0.000 176.302 176.300 0.003 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 0.330 120.732 120.400 0.003 0.000 2.356 2 K HA 0.452 4.772 4.320 -0.000 0.000 0.195 2 K C 1.097 177.699 176.600 0.004 0.000 1.037 2 K CA 1.313 57.602 56.287 0.004 0.000 1.014 2 K CB 0.738 33.240 32.500 0.003 0.000 0.815 2 K HN 0.322 nan 8.250 nan 0.000 0.507 3 A N 0.143 122.965 122.820 0.004 0.000 2.709 3 A HA 0.231 4.551 4.320 -0.000 0.000 0.212 3 A C -0.361 177.225 177.584 0.003 0.000 1.280 3 A CA -0.391 51.648 52.037 0.004 0.000 1.034 3 A CB 0.499 19.501 19.000 0.003 0.000 1.255 3 A HN 0.025 nan 8.150 nan 0.000 0.547 4 K N -0.743 119.659 120.400 0.003 0.000 2.352 4 K HA 0.666 4.986 4.320 -0.000 0.000 0.240 4 K C -0.460 176.141 176.600 0.002 0.000 1.017 4 K CA -0.457 55.831 56.287 0.002 0.000 0.851 4 K CB 1.795 34.296 32.500 0.001 0.000 1.261 4 K HN 0.008 nan 8.250 nan 0.000 0.451 5 E N 0.632 120.832 120.200 0.001 0.000 2.722 5 E HA 0.177 4.527 4.350 -0.000 0.000 0.179 5 E C -1.050 175.550 176.600 0.000 0.000 0.918 5 E CA -0.007 56.394 56.400 0.001 0.000 1.334 5 E CB 0.433 30.134 29.700 0.001 0.000 1.064 5 E HN 0.396 nan 8.360 nan 0.000 0.513 6 L N 1.767 122.990 121.223 0.000 0.000 2.490 6 L HA 0.295 4.635 4.340 -0.000 0.000 0.274 6 L C 0.408 177.278 176.870 -0.000 0.000 1.201 6 L CA 0.022 54.861 54.840 -0.000 0.000 0.869 6 L CB 0.324 42.383 42.059 0.000 0.000 1.123 6 L HN 0.206 nan 8.230 nan 0.000 0.484 7 R N 2.929 123.428 120.500 -0.001 0.000 2.598 7 R HA -0.117 4.223 4.340 -0.000 0.000 0.323 7 R C -0.399 175.900 176.300 -0.002 0.000 0.993 7 R CA 0.238 56.338 56.100 -0.001 0.000 0.724 7 R CB -0.691 29.608 30.300 -0.001 0.000 2.060 7 R HN 0.819 nan 8.270 nan 0.000 0.470 8 E N 1.996 122.194 120.200 -0.002 0.000 2.676 8 E HA 0.186 4.536 4.350 -0.000 0.000 0.225 8 E C -0.441 176.156 176.600 -0.004 0.000 0.944 8 E CA -0.104 56.294 56.400 -0.003 0.000 1.156 8 E CB 0.401 30.099 29.700 -0.004 0.000 1.117 8 E HN 0.537 nan 8.360 nan 0.000 0.523 9 K N 0.910 121.308 120.400 -0.003 0.000 6.900 9 K HA -0.146 4.174 4.320 -0.000 0.000 0.714 9 K C 0.185 176.783 176.600 -0.004 0.000 2.527 9 K CA 0.481 56.766 56.287 -0.004 0.000 1.868 9 K CB -0.842 31.656 32.500 -0.004 0.000 2.325 9 K HN 0.193 nan 8.250 nan 0.000 0.231 10 S N -0.583 115.115 115.700 -0.004 0.000 2.970 10 S HA -0.275 4.195 4.470 -0.000 0.000 0.626 10 S C 1.290 175.887 174.600 -0.005 0.000 3.107 10 S CA 1.088 59.286 58.200 -0.004 0.000 3.861 10 S CB -0.718 62.480 63.200 -0.004 0.000 0.359 10 S HN 1.335 nan 8.310 nan 0.000 1.476 11 V N -0.645 119.265 119.914 -0.005 0.000 3.649 11 V HA 0.255 4.375 4.120 -0.000 0.000 0.275 11 V C 1.525 177.614 176.094 -0.008 0.000 1.281 11 V CA 1.417 63.713 62.300 -0.006 0.000 1.143 11 V CB -0.599 31.221 31.823 -0.006 0.000 0.892 11 V HN 0.600 nan 8.190 nan 0.000 0.441 12 E N 1.575 121.770 120.200 -0.008 0.000 2.031 12 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 12 E C 2.124 178.717 176.600 -0.012 0.000 0.994 12 E CA 1.777 58.171 56.400 -0.010 0.000 0.800 12 E CB -0.306 29.389 29.700 -0.009 0.000 0.752 12 E HN 0.786 nan 8.360 nan 0.000 0.447 13 E N 0.530 120.724 120.200 -0.010 0.000 2.130 13 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 13 E C 1.955 178.548 176.600 -0.013 0.000 0.998 13 E CA 0.863 57.257 56.400 -0.011 0.000 0.806 13 E CB -0.105 29.591 29.700 -0.008 0.000 0.738 13 E HN 0.207 nan 8.360 nan 0.000 0.459 14 L N 0.883 122.099 121.223 -0.012 0.000 1.990 14 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 14 L C 2.172 179.031 176.870 -0.019 0.000 1.072 14 L CA 1.339 56.172 54.840 -0.013 0.000 0.755 14 L CB -0.560 41.493 42.059 -0.011 0.000 0.889 14 L HN 0.240 nan 8.230 nan 0.000 0.432 15 N N -1.074 117.614 118.700 -0.021 0.000 2.494 15 N HA -0.071 4.669 4.740 -0.000 0.000 0.182 15 N C 1.575 177.064 175.510 -0.034 0.000 1.076 15 N CA 1.198 54.231 53.050 -0.028 0.000 0.908 15 N CB 0.152 38.624 38.487 -0.024 0.000 0.967 15 N HN 0.382 nan 8.380 nan 0.000 0.449 16 T N 0.867 115.404 114.554 -0.029 0.000 2.978 16 T HA 0.022 4.372 4.350 -0.000 0.000 0.262 16 T C 1.661 176.340 174.700 -0.034 0.000 1.063 16 T CA 0.616 62.698 62.100 -0.030 0.000 1.140 16 T CB 0.139 68.994 68.868 -0.022 0.000 0.886 16 T HN 0.277 nan 8.240 nan 0.000 0.470 17 E N 0.839 121.021 120.200 -0.030 0.000 2.106 17 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 17 E C 2.035 178.607 176.600 -0.047 0.000 0.984 17 E CA 0.690 57.072 56.400 -0.030 0.000 0.806 17 E CB -0.192 29.497 29.700 -0.019 0.000 0.750 17 E HN 0.227 nan 8.360 nan 0.000 0.458 18 L N 0.464 121.655 121.223 -0.053 0.000 2.046 18 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 18 L C 1.820 178.617 176.870 -0.123 0.000 1.077 18 L CA 1.505 56.298 54.840 -0.079 0.000 0.747 18 L CB 0.048 42.069 42.059 -0.064 0.000 0.896 18 L HN 0.088 nan 8.230 nan 0.000 0.432 19 L N -0.240 120.924 121.223 -0.099 0.000 2.611 19 L HA 0.099 4.439 4.340 -0.000 0.000 0.229 19 L C 1.012 177.816 176.870 -0.111 0.000 1.137 19 L CA -0.136 54.636 54.840 -0.113 0.000 0.901 19 L CB -0.378 41.636 42.059 -0.075 0.000 1.098 19 L HN 0.289 nan 8.230 nan 0.000 0.456 20 N N -0.735 117.905 118.700 -0.100 0.000 2.236 20 N HA 0.134 4.874 4.740 -0.000 0.000 0.196 20 N C 1.508 176.954 175.510 -0.106 0.000 1.114 20 N CA 0.411 53.413 53.050 -0.080 0.000 0.859 20 N CB 0.621 39.081 38.487 -0.045 0.000 0.982 20 N HN 0.308 nan 8.380 nan 0.000 0.493 21 L N -0.063 121.049 121.223 -0.184 0.000 2.185 21 L HA 0.227 4.567 4.340 -0.000 0.000 0.198 21 L C 0.521 177.021 176.870 -0.616 0.000 1.079 21 L CA 0.271 54.936 54.840 -0.292 0.000 0.780 21 L CB -0.257 41.659 42.059 -0.238 0.000 0.955 21 L HN -0.044 nan 8.230 nan 0.000 0.462 22 L N 2.618 123.463 121.223 -0.629 0.000 2.600 22 L HA 0.074 4.414 4.340 -0.000 0.000 0.278 22 L C 0.118 176.770 176.870 -0.364 0.000 1.139 22 L CA -0.115 54.292 54.840 -0.722 0.000 0.933 22 L CB -0.120 41.700 42.059 -0.399 0.000 1.266 22 L HN 0.308 nan 8.230 nan 0.000 0.471 23 R N 2.643 122.989 120.500 -0.257 0.000 3.422 23 R HA -0.244 4.096 4.340 -0.000 0.000 0.267 23 R C 0.538 176.821 176.300 -0.030 0.000 1.074 23 R CA 1.139 57.222 56.100 -0.028 0.000 0.718 23 R CB -1.644 28.659 30.300 0.004 0.000 1.157 23 R HN 0.858 nan 8.270 nan 0.000 0.440 24 E N -1.139 119.038 120.200 -0.038 0.000 2.641 24 E HA 0.003 4.353 4.350 -0.000 0.000 0.201 24 E C 1.248 177.858 176.600 0.018 0.000 0.921 24 E CA 0.247 56.635 56.400 -0.020 0.000 1.551 24 E CB 0.277 29.947 29.700 -0.050 0.000 1.640 24 E HN 0.208 nan 8.360 nan 0.000 0.906 25 Q N -0.887 118.946 119.800 0.055 0.000 2.422 25 Q HA 0.198 4.538 4.340 -0.000 0.000 0.255 25 Q C 0.989 177.161 176.000 0.286 0.000 0.864 25 Q CA 0.458 56.344 55.803 0.138 0.000 0.968 25 Q CB 0.109 28.930 28.738 0.138 0.000 1.130 25 Q HN 0.151 nan 8.270 nan 0.000 0.556 26 F N 0.973 120.917 119.950 -0.010 0.000 2.163 26 F HA 0.034 4.561 4.527 0.000 0.000 0.297 26 F C 2.019 177.813 175.800 -0.011 0.000 1.094 26 F CA 1.287 59.282 58.000 -0.009 0.000 1.290 26 F CB -1.137 37.858 39.000 -0.008 0.000 1.017 26 F HN 0.294 nan 8.300 nan 0.000 0.483 27 N N 0.682 119.504 118.700 0.204 0.000 2.061 27 N HA -0.209 4.531 4.740 -0.000 0.000 0.193 27 N C 1.771 177.316 175.510 0.058 0.000 1.030 27 N CA 1.470 54.577 53.050 0.096 0.000 0.856 27 N CB -0.328 38.196 38.487 0.062 0.000 1.023 27 N HN 0.256 nan 8.380 nan 0.000 0.424 28 L N 0.299 121.557 121.223 0.059 0.000 2.046 28 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 28 L C 2.694 179.573 176.870 0.016 0.000 1.077 28 L CA 1.538 56.392 54.840 0.024 0.000 0.747 28 L CB -0.593 41.480 42.059 0.022 0.000 0.896 28 L HN 0.386 nan 8.230 nan 0.000 0.432 29 R N -0.301 120.213 120.500 0.022 0.000 2.066 29 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 29 R C 2.136 178.433 176.300 -0.006 0.000 1.131 29 R CA 1.253 57.354 56.100 0.000 0.000 0.955 29 R CB -0.424 29.868 30.300 -0.014 0.000 0.851 29 R HN 0.187 nan 8.270 nan 0.000 0.432 30 M N 0.795 120.394 119.600 -0.002 0.000 2.175 30 M HA -0.029 4.451 4.480 -0.000 0.000 0.264 30 M C 1.342 177.642 176.300 -0.001 0.000 1.063 30 M CA 1.440 56.737 55.300 -0.005 0.000 1.119 30 M CB -0.443 32.159 32.600 0.004 0.000 1.377 30 M HN 0.223 nan 8.290 nan 0.000 0.415 31 Q N -1.168 118.634 119.800 0.004 0.000 2.220 31 Q HA 0.330 4.670 4.340 -0.000 0.000 0.205 31 Q C 1.143 177.141 176.000 -0.003 0.000 0.865 31 Q CA 0.228 56.032 55.803 0.001 0.000 0.960 31 Q CB 0.167 28.907 28.738 0.004 0.000 1.097 31 Q HN 0.423 nan 8.270 nan 0.000 0.493 32 A N -0.325 122.493 122.820 -0.004 0.000 2.348 32 A HA 0.484 4.804 4.320 -0.000 0.000 0.224 32 A C 1.638 179.219 177.584 -0.004 0.000 1.227 32 A CA 0.715 52.749 52.037 -0.005 0.000 0.885 32 A CB 0.280 19.277 19.000 -0.005 0.000 0.933 32 A HN 0.201 nan 8.150 nan 0.000 0.506 33 A N -0.750 122.067 122.820 -0.004 0.000 2.085 33 A HA 0.256 4.576 4.320 -0.000 0.000 0.208 33 A C 1.569 179.152 177.584 -0.002 0.000 1.191 33 A CA 1.091 53.126 52.037 -0.004 0.000 0.799 33 A CB 0.003 18.999 19.000 -0.006 0.000 0.877 33 A HN 0.304 nan 8.150 nan 0.000 0.473 34 S N -0.193 115.506 115.700 -0.002 0.000 2.583 34 S HA 0.521 4.991 4.470 -0.000 0.000 0.239 34 S C 0.658 175.259 174.600 0.000 0.000 0.966 34 S CA 0.330 58.529 58.200 -0.000 0.000 0.973 34 S CB 0.048 63.249 63.200 0.000 0.000 0.794 34 S HN 1.276 nan 8.310 nan 0.000 0.463 35 G N 1.175 109.975 108.800 -0.000 0.000 2.260 35 G HA2 0.145 4.105 3.960 -0.000 0.000 0.250 35 G HA3 0.145 4.105 3.960 -0.000 0.000 0.250 35 G C -1.514 173.385 174.900 -0.002 0.000 1.340 35 G CA -0.693 44.408 45.100 0.001 0.000 1.056 35 G HN 0.121 nan 8.290 nan 0.000 0.471 36 Q N -0.831 118.966 119.800 -0.005 0.000 2.464 36 Q HA -0.152 4.188 4.340 -0.000 0.000 0.304 36 Q C 0.763 176.761 176.000 -0.003 0.000 1.401 36 Q CA 0.977 56.772 55.803 -0.014 0.000 0.806 36 Q CB -1.669 27.053 28.738 -0.028 0.000 1.134 36 Q HN 0.590 nan 8.270 nan 0.000 0.411 37 L N -0.818 120.412 121.223 0.011 0.000 2.858 37 L HA 0.096 4.436 4.340 -0.000 0.000 0.251 37 L C 1.705 178.601 176.870 0.044 0.000 1.149 37 L CA 0.206 55.060 54.840 0.023 0.000 0.955 37 L CB 0.254 42.323 42.059 0.017 0.000 1.289 37 L HN 0.152 nan 8.230 nan 0.000 0.542 38 Q N 0.007 119.838 119.800 0.051 0.000 2.246 38 Q HA 0.090 4.430 4.340 -0.000 0.000 0.222 38 Q C 0.824 176.923 176.000 0.164 0.000 0.851 38 Q CA 0.548 56.408 55.803 0.095 0.000 0.945 38 Q CB 0.735 29.516 28.738 0.071 0.000 1.122 38 Q HN 0.167 nan 8.270 nan 0.000 0.508 39 Q N -0.893 118.922 119.800 0.025 0.000 2.182 39 Q HA 0.342 4.682 4.340 -0.000 0.000 0.305 39 Q C 0.338 176.229 176.000 -0.182 0.000 0.880 39 Q CA 0.023 55.709 55.803 -0.194 0.000 1.131 39 Q CB 1.208 29.841 28.738 -0.175 0.000 1.237 39 Q HN 0.177 nan 8.270 nan 0.000 0.447 40 S N 0.429 116.119 115.700 -0.016 0.000 2.436 40 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 40 S C 1.621 176.228 174.600 0.013 0.000 1.014 40 S CA 0.854 59.057 58.200 0.004 0.000 0.950 40 S CB -0.206 63.027 63.200 0.055 0.000 0.784 40 S HN 0.617 nan 8.310 nan 0.000 0.504 41 H N 0.885 119.959 119.070 0.007 0.000 2.456 41 H HA 0.073 4.629 4.556 -0.000 0.000 0.296 41 H C 2.056 177.389 175.328 0.007 0.000 1.079 41 H CA 0.922 56.973 56.048 0.006 0.000 1.322 41 H CB -0.587 29.178 29.762 0.005 0.000 1.388 41 H HN 0.338 nan 8.280 nan 0.000 0.538 42 L N 1.093 122.040 121.223 -0.460 0.000 2.217 42 L HA -0.010 4.330 4.340 -0.000 0.000 0.211 42 L C 2.387 179.190 176.870 -0.112 0.000 1.107 42 L CA 0.808 55.480 54.840 -0.278 0.000 0.783 42 L CB -0.397 41.486 42.059 -0.294 0.000 0.919 42 L HN 0.182 nan 8.230 nan 0.000 0.442 43 L N -1.099 120.074 121.223 -0.084 0.000 2.109 43 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 43 L C 2.449 179.315 176.870 -0.007 0.000 1.086 43 L CA 1.029 55.850 54.840 -0.031 0.000 0.760 43 L CB -0.760 41.288 42.059 -0.018 0.000 0.910 43 L HN 0.208 nan 8.230 nan 0.000 0.437 44 K N 0.372 120.775 120.400 0.006 0.000 2.026 44 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 44 K C 0.922 177.535 176.600 0.020 0.000 1.048 44 K CA 0.951 57.251 56.287 0.022 0.000 0.929 44 K CB -0.258 32.267 32.500 0.043 0.000 0.713 44 K HN 0.395 nan 8.250 nan 0.000 0.439 45 Q N 0.035 119.845 119.800 0.018 0.000 2.584 45 Q HA 0.025 4.365 4.340 -0.000 0.000 0.218 45 Q C 1.022 177.025 176.000 0.005 0.000 1.079 45 Q CA 0.472 56.284 55.803 0.014 0.000 1.008 45 Q CB 0.810 29.557 28.738 0.015 0.000 1.267 45 Q HN 0.060 nan 8.270 nan 0.000 0.586 46 V N -2.320 117.598 119.914 0.006 0.000 0.402 46 V HA -0.444 3.676 4.120 -0.000 0.000 0.092 46 V C 1.626 177.727 176.094 0.012 0.000 2.689 46 V CA 2.180 64.483 62.300 0.006 0.000 3.787 46 V CB -1.433 30.393 31.823 0.004 0.000 1.047 46 V HN 0.818 nan 8.190 nan 0.000 1.102 47 R N 0.822 121.332 120.500 0.016 0.000 2.088 47 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 47 R C 1.649 177.958 176.300 0.015 0.000 1.136 47 R CA 2.029 58.140 56.100 0.019 0.000 0.926 47 R CB -0.296 30.015 30.300 0.019 0.000 0.837 47 R HN 0.626 nan 8.270 nan 0.000 0.429 48 R N 0.932 121.440 120.500 0.014 0.000 3.298 48 R HA 0.050 4.390 4.340 -0.000 0.000 0.249 48 R C -0.087 176.220 176.300 0.010 0.000 1.563 48 R CA 0.165 56.273 56.100 0.012 0.000 1.378 48 R CB 0.146 30.454 30.300 0.013 0.000 1.250 48 R HN 0.369 nan 8.270 nan 0.000 0.580 49 D N -1.433 118.972 120.400 0.009 0.000 2.017 49 D HA -0.060 4.580 4.640 -0.000 0.000 0.336 49 D C 1.254 177.555 176.300 0.003 0.000 1.104 49 D CA 0.177 54.181 54.000 0.006 0.000 0.965 49 D CB 0.157 40.960 40.800 0.006 0.000 1.864 49 D HN 0.024 nan 8.370 nan 0.000 0.538 50 V N 1.484 121.400 119.914 0.003 0.000 3.041 50 V HA 0.088 4.208 4.120 -0.000 0.000 0.260 50 V C 1.995 178.092 176.094 0.005 0.000 1.105 50 V CA 1.749 64.050 62.300 0.001 0.000 1.125 50 V CB -0.020 31.802 31.823 -0.000 0.000 0.730 50 V HN 0.204 nan 8.190 nan 0.000 0.479 51 A N -0.322 122.503 122.820 0.008 0.000 2.123 51 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 51 A C 2.191 179.779 177.584 0.006 0.000 1.152 51 A CA 0.685 52.727 52.037 0.008 0.000 0.728 51 A CB -0.342 18.665 19.000 0.010 0.000 0.814 51 A HN 0.534 nan 8.150 nan 0.000 0.464 52 R N -0.300 120.203 120.500 0.005 0.000 2.096 52 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 52 R C 1.552 177.854 176.300 0.002 0.000 1.127 52 R CA 1.811 57.913 56.100 0.004 0.000 0.968 52 R CB -0.279 30.023 30.300 0.003 0.000 0.861 52 R HN 0.544 nan 8.270 nan 0.000 0.440 53 V N -2.776 117.139 119.914 0.001 0.000 3.605 53 V HA 0.193 4.313 4.120 -0.000 0.000 0.284 53 V C 1.494 177.588 176.094 0.000 0.000 1.386 53 V CA 0.108 62.408 62.300 -0.000 0.000 1.053 53 V CB 0.360 32.181 31.823 -0.003 0.000 0.857 53 V HN -0.056 nan 8.190 nan 0.000 0.436 54 K N 1.332 121.733 120.400 0.002 0.000 2.288 54 K HA 0.019 4.339 4.320 -0.000 0.000 0.201 54 K C 2.010 178.612 176.600 0.004 0.000 1.048 54 K CA 1.503 57.792 56.287 0.003 0.000 0.956 54 K CB -0.408 32.095 32.500 0.006 0.000 0.746 54 K HN 0.567 nan 8.250 nan 0.000 0.461 55 T N 1.419 115.974 114.554 0.003 0.000 2.812 55 T HA 0.020 4.370 4.350 -0.000 0.000 0.264 55 T C 1.324 176.025 174.700 0.002 0.000 1.042 55 T CA 0.582 62.684 62.100 0.003 0.000 1.140 55 T CB 0.048 68.918 68.868 0.003 0.000 0.870 55 T HN 0.109 nan 8.240 nan 0.000 0.445 56 L N 1.877 123.101 121.223 0.001 0.000 2.922 56 L HA 0.285 4.625 4.340 -0.000 0.000 0.244 56 L C 0.883 177.753 176.870 0.000 0.000 1.324 56 L CA 0.123 54.963 54.840 0.001 0.000 1.172 56 L CB -0.457 41.602 42.059 -0.000 0.000 1.545 56 L HN 0.243 nan 8.230 nan 0.000 0.438 57 L N -1.504 119.719 121.223 0.001 0.000 2.840 57 L HA 0.189 4.528 4.340 -0.000 0.000 0.249 57 L C 0.889 177.760 176.870 0.002 0.000 1.119 57 L CA 0.285 55.126 54.840 0.001 0.000 0.930 57 L CB 0.328 42.388 42.059 0.002 0.000 1.295 57 L HN 0.339 nan 8.230 nan 0.000 0.534 58 N N -0.614 118.087 118.700 0.002 0.000 2.159 58 N HA 0.048 4.788 4.740 -0.000 0.000 0.217 58 N C 0.649 176.160 175.510 0.002 0.000 1.223 58 N CA 0.029 53.081 53.050 0.002 0.000 0.896 58 N CB 0.994 39.483 38.487 0.002 0.000 1.064 58 N HN 0.110 nan 8.380 nan 0.000 0.518 59 E N 0.234 120.435 120.200 0.001 0.000 2.758 59 E HA 0.170 4.520 4.350 -0.000 0.000 0.215 59 E C 0.562 177.162 176.600 0.001 0.000 0.985 59 E CA 0.163 56.563 56.400 0.001 0.000 1.102 59 E CB 0.466 30.167 29.700 0.002 0.000 1.042 59 E HN 0.076 nan 8.360 nan 0.000 0.480 60 K N -0.344 120.057 120.400 0.001 0.000 2.558 60 K HA 0.285 4.605 4.320 -0.000 0.000 0.215 60 K C -0.160 176.440 176.600 0.000 0.000 1.298 60 K CA 0.782 57.069 56.287 0.000 0.000 1.008 60 K CB 0.986 33.486 32.500 -0.000 0.000 1.073 60 K HN 0.056 nan 8.250 nan 0.000 0.606 61 A N 0.602 123.422 122.820 0.000 0.000 2.648 61 A HA 0.143 4.463 4.320 -0.000 0.000 0.297 61 A C 0.562 178.147 177.584 0.000 0.000 1.467 61 A CA 1.010 53.048 52.037 0.001 0.000 0.731 61 A CB -2.288 16.712 19.000 0.000 0.000 1.085 61 A HN 1.096 nan 8.150 nan 0.000 0.437 62 G N -2.004 106.797 108.800 0.000 0.000 2.655 62 G HA2 0.574 4.534 3.960 -0.000 0.000 0.680 62 G HA3 0.574 4.534 3.960 -0.000 0.000 0.680 62 G C -0.085 174.815 174.900 -0.001 0.000 1.302 62 G CA 0.589 45.689 45.100 -0.000 0.000 0.872 62 G HN 2.778 nan 8.290 nan 0.000 0.540 63 A N 0.000 122.819 122.820 -0.002 0.000 2.254 63 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 63 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 63 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486