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 1vs8_1_3 DATA FIRST_RESID 1 DATA SEQUENCE PKIKTVRGAA KRFKKTGKGG FKHKHANLRH ILTKKATKRK RHLRPKAMVS DATA SEQUENCE KGDLGLVIAC LPYA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.292 177.300 -0.013 0.000 1.155 1 P CA 0.000 63.094 63.100 -0.011 0.000 0.800 1 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 2 K N 0.393 120.783 120.400 -0.016 0.000 2.375 2 K HA 0.607 4.927 4.320 -0.000 0.000 0.249 2 K C -1.001 175.586 176.600 -0.023 0.000 0.942 2 K CA -0.709 55.566 56.287 -0.020 0.000 0.806 2 K CB 1.096 33.583 32.500 -0.022 0.000 1.227 2 K HN 0.251 nan 8.250 nan 0.000 0.430 3 I N 4.214 124.771 120.570 -0.023 0.000 2.301 3 I HA 0.183 4.353 4.170 -0.000 0.000 0.292 3 I C -0.076 176.021 176.117 -0.032 0.000 1.046 3 I CA -0.496 60.789 61.300 -0.024 0.000 1.282 3 I CB 0.860 38.849 38.000 -0.018 0.000 1.409 3 I HN 0.383 nan 8.210 nan 0.000 0.484 4 K N 4.166 124.543 120.400 -0.038 0.000 2.267 4 K HA 0.101 4.421 4.320 -0.000 0.000 0.282 4 K C 0.376 176.953 176.600 -0.039 0.000 1.078 4 K CA -0.282 55.974 56.287 -0.053 0.000 0.903 4 K CB 0.700 33.154 32.500 -0.076 0.000 1.111 4 K HN 0.529 nan 8.250 nan 0.000 0.475 5 T N 2.881 117.414 114.554 -0.034 0.000 2.561 5 T HA -0.021 4.329 4.350 -0.000 0.000 0.245 5 T C 1.549 176.251 174.700 0.004 0.000 1.071 5 T CA -0.197 61.895 62.100 -0.014 0.000 1.368 5 T CB -0.508 68.353 68.868 -0.012 0.000 1.061 5 T HN 0.338 nan 8.240 nan 0.000 0.511 6 V N 3.734 123.653 119.914 0.008 0.000 2.982 6 V HA -0.089 4.031 4.120 -0.000 0.000 0.265 6 V C 2.479 178.601 176.094 0.047 0.000 1.122 6 V CA 1.526 63.842 62.300 0.025 0.000 1.143 6 V CB -0.957 30.879 31.823 0.021 0.000 0.726 6 V HN 0.609 nan 8.190 nan 0.000 0.507 7 R N 1.701 122.226 120.500 0.041 0.000 2.100 7 R HA 0.160 4.500 4.340 -0.000 0.000 0.220 7 R C 2.324 178.673 176.300 0.081 0.000 1.091 7 R CA 1.489 57.618 56.100 0.048 0.000 0.986 7 R CB -1.103 29.217 30.300 0.034 0.000 0.888 7 R HN 0.499 nan 8.270 nan 0.000 0.444 8 G N -0.643 108.217 108.800 0.101 0.000 2.421 8 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 8 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 8 G C 1.411 176.484 174.900 0.288 0.000 1.143 8 G CA 0.571 45.794 45.100 0.205 0.000 0.784 8 G HN 0.416 nan 8.290 nan 0.000 0.541 9 A N 0.707 123.643 122.820 0.193 0.000 2.015 9 A HA 0.478 4.798 4.320 -0.000 0.000 0.219 9 A C 2.452 180.211 177.584 0.291 0.000 1.163 9 A CA 1.801 54.010 52.037 0.285 0.000 0.646 9 A CB -0.396 18.689 19.000 0.142 0.000 0.806 9 A HN 0.580 nan 8.150 nan 0.000 0.448 10 A N 1.086 124.003 122.820 0.162 0.000 2.618 10 A HA 0.182 4.502 4.320 -0.000 0.000 0.199 10 A C 1.004 178.609 177.584 0.035 0.000 1.666 10 A CA 0.606 52.700 52.037 0.095 0.000 0.621 10 A CB -0.792 18.242 19.000 0.057 0.000 1.172 10 A HN 0.526 nan 8.150 nan 0.000 0.489 11 K N 1.409 121.797 120.400 -0.020 0.000 2.366 11 K HA 0.113 4.433 4.320 -0.000 0.000 0.272 11 K C -0.411 176.027 176.600 -0.270 0.000 1.151 11 K CA 0.501 56.723 56.287 -0.109 0.000 1.173 11 K CB -0.355 32.080 32.500 -0.108 0.000 0.853 11 K HN 0.541 nan 8.250 nan 0.000 0.473 12 R N 1.141 121.496 120.500 -0.241 0.000 3.752 12 R HA -0.248 4.092 4.340 -0.000 0.000 0.536 12 R C -0.607 175.532 176.300 -0.269 0.000 0.241 12 R CA 0.807 56.694 56.100 -0.355 0.000 1.666 12 R CB -1.039 28.864 30.300 -0.662 0.000 1.026 12 R HN 0.772 nan 8.270 nan 0.000 0.556 13 F N -1.709 118.327 119.950 0.144 0.000 2.152 13 F HA -0.201 4.326 4.527 -0.000 0.000 0.519 13 F C 0.106 176.059 175.800 0.256 0.000 1.288 13 F CA 0.969 59.109 58.000 0.234 0.000 1.663 13 F CB -0.325 38.746 39.000 0.117 0.000 2.676 13 F HN 0.739 nan 8.300 nan 0.000 0.722 14 K N 3.040 123.831 120.400 0.650 0.000 2.622 14 K HA 0.233 4.553 4.320 -0.000 0.000 0.263 14 K C -1.337 175.341 176.600 0.130 0.000 0.947 14 K CA -1.119 55.292 56.287 0.207 0.000 0.885 14 K CB 1.288 33.614 32.500 -0.290 0.000 1.362 14 K HN 0.344 nan 8.250 nan 0.000 0.413 15 K N 2.620 123.061 120.400 0.070 0.000 2.511 15 K HA 0.012 4.332 4.320 -0.000 0.000 0.280 15 K C 0.397 176.875 176.600 -0.204 0.000 1.008 15 K CA 0.583 56.690 56.287 -0.300 0.000 1.050 15 K CB 0.810 33.263 32.500 -0.079 0.000 0.889 15 K HN 0.845 nan 8.250 nan 0.000 0.484 16 T N -1.111 113.286 114.554 -0.262 0.000 2.920 16 T HA 0.326 4.676 4.350 -0.000 0.000 0.292 16 T C 1.553 176.186 174.700 -0.112 0.000 1.093 16 T CA -0.076 61.936 62.100 -0.146 0.000 0.944 16 T CB 0.789 69.581 68.868 -0.127 0.000 1.605 16 T HN 0.443 nan 8.240 nan 0.000 0.590 17 G N 0.442 109.195 108.800 -0.079 0.000 2.402 17 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.216 17 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.216 17 G C 1.526 176.389 174.900 -0.062 0.000 1.162 17 G CA 0.337 45.402 45.100 -0.058 0.000 0.777 17 G HN 0.586 nan 8.290 nan 0.000 0.539 18 K N -0.127 120.232 120.400 -0.069 0.000 2.067 18 K HA 0.152 4.472 4.320 -0.000 0.000 0.203 18 K C 1.743 178.291 176.600 -0.086 0.000 1.048 18 K CA 1.120 57.370 56.287 -0.062 0.000 0.954 18 K CB -0.093 32.378 32.500 -0.049 0.000 0.737 18 K HN 0.450 nan 8.250 nan 0.000 0.444 19 G N -0.090 108.624 108.800 -0.144 0.000 3.290 19 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.220 19 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.220 19 G C 0.493 175.182 174.900 -0.352 0.000 0.940 19 G CA -0.093 44.879 45.100 -0.213 0.000 0.884 19 G HN 0.500 nan 8.290 nan 0.000 0.649 20 G N -0.360 108.269 108.800 -0.284 0.000 2.494 20 G HA2 0.593 4.553 3.960 -0.000 0.000 0.270 20 G HA3 0.593 4.553 3.960 -0.000 0.000 0.270 20 G C -0.730 173.854 174.900 -0.527 0.000 1.423 20 G CA -0.754 44.213 45.100 -0.222 0.000 1.055 20 G HN 0.324 nan 8.290 nan 0.000 0.536 21 F N -0.222 119.773 119.950 0.075 0.000 2.585 21 F HA 0.339 4.866 4.527 0.000 0.000 0.319 21 F C 0.297 176.209 175.800 0.186 0.000 1.165 21 F CA -0.940 57.147 58.000 0.144 0.000 0.949 21 F CB 2.214 41.306 39.000 0.153 0.000 1.218 21 F HN 0.460 nan 8.300 nan 0.000 0.453 22 K N 1.698 122.251 120.400 0.255 0.000 2.185 22 K HA 0.696 5.016 4.320 -0.000 0.000 0.271 22 K C -1.053 175.648 176.600 0.169 0.000 1.013 22 K CA -0.483 55.866 56.287 0.103 0.000 0.943 22 K CB 1.170 33.669 32.500 -0.001 0.000 0.998 22 K HN 0.799 nan 8.250 nan 0.000 0.468 23 H N -1.244 117.818 119.070 -0.014 0.000 3.046 23 H HA 0.356 4.912 4.556 -0.000 0.000 0.361 23 H C -1.336 173.872 175.328 -0.199 0.000 1.235 23 H CA -1.230 54.732 56.048 -0.143 0.000 1.146 23 H CB 1.016 30.654 29.762 -0.207 0.000 1.859 23 H HN 0.390 nan 8.280 nan 0.000 0.548 24 K N 1.076 121.475 120.400 -0.002 0.000 2.436 24 K HA 0.000 4.320 4.320 -0.000 0.000 0.275 24 K C -0.349 176.308 176.600 0.096 0.000 0.999 24 K CA -0.047 56.233 56.287 -0.011 0.000 0.980 24 K CB 0.029 32.521 32.500 -0.014 0.000 0.919 24 K HN 0.825 nan 8.250 nan 0.000 0.484 25 H N 0.673 119.780 119.070 0.062 0.000 3.663 25 H HA 0.071 4.627 4.556 -0.000 0.000 0.250 25 H C 0.210 175.575 175.328 0.061 0.000 1.363 25 H CA -0.236 55.870 56.048 0.096 0.000 1.259 25 H CB -0.239 29.547 29.762 0.040 0.000 1.435 25 H HN 0.555 nan 8.280 nan 0.000 0.692 26 A N 1.408 124.301 122.820 0.121 0.000 2.504 26 A HA -0.163 4.157 4.320 -0.000 0.000 0.280 26 A C 1.286 178.894 177.584 0.040 0.000 1.125 26 A CA 1.063 53.118 52.037 0.031 0.000 0.873 26 A CB -0.511 18.472 19.000 -0.029 0.000 0.997 26 A HN 0.836 nan 8.150 nan 0.000 0.542 27 N N 1.190 119.908 118.700 0.030 0.000 1.921 27 N HA 0.114 4.854 4.740 -0.000 0.000 0.237 27 N C -0.572 174.932 175.510 -0.009 0.000 1.352 27 N CA 0.023 53.088 53.050 0.026 0.000 0.805 27 N CB 0.347 38.873 38.487 0.066 0.000 1.159 27 N HN 0.454 nan 8.380 nan 0.000 0.473 28 L N 1.336 122.542 121.223 -0.028 0.000 2.482 28 L HA 0.579 4.919 4.340 -0.000 0.000 0.269 28 L C -0.470 176.349 176.870 -0.086 0.000 0.967 28 L CA -0.539 54.273 54.840 -0.046 0.000 0.851 28 L CB 1.747 43.794 42.059 -0.019 0.000 1.242 28 L HN 0.095 nan 8.230 nan 0.000 0.404 29 R N 0.535 120.945 120.500 -0.150 0.000 2.982 29 R HA 0.333 4.673 4.340 -0.000 0.000 0.096 29 R C 0.877 177.116 176.300 -0.102 0.000 0.536 29 R CA -0.067 55.925 56.100 -0.180 0.000 0.329 29 R CB -0.113 29.989 30.300 -0.331 0.000 0.440 29 R HN 0.765 nan 8.270 nan 0.000 0.319 30 H N 0.564 119.636 119.070 0.004 0.000 1.452 30 H HA -0.305 4.251 4.556 0.000 0.000 0.090 30 H C 0.989 176.318 175.328 0.002 0.000 1.262 30 H CA 2.423 58.472 56.048 0.003 0.000 1.901 30 H CB -0.884 28.880 29.762 0.003 0.000 2.257 30 H HN 0.548 nan 8.280 nan 0.000 0.961 31 I N -5.660 115.007 120.570 0.162 0.000 3.511 31 I HA 0.474 4.644 4.170 -0.000 0.000 0.314 31 I C -0.253 175.897 176.117 0.055 0.000 1.231 31 I CA -1.296 60.051 61.300 0.079 0.000 0.989 31 I CB 1.809 39.847 38.000 0.063 0.000 1.331 31 I HN 0.428 nan 8.210 nan 0.000 0.465 32 L N 0.405 121.650 121.223 0.036 0.000 0.644 32 L HA -0.176 4.164 4.340 -0.000 0.000 0.356 32 L C -0.184 176.696 176.870 0.017 0.000 1.009 32 L CA 1.734 56.589 54.840 0.025 0.000 1.223 32 L CB -1.595 40.482 42.059 0.031 0.000 0.099 32 L HN 1.225 nan 8.230 nan 0.000 0.100 33 T N 1.006 115.567 114.554 0.011 0.000 1.803 33 T HA -0.105 4.245 4.350 -0.000 0.000 0.613 33 T C 0.458 175.158 174.700 0.001 0.000 0.923 33 T CA 0.973 63.076 62.100 0.005 0.000 3.257 33 T CB -0.451 68.418 68.868 0.002 0.000 1.901 33 T HN 0.632 nan 8.240 nan 0.000 0.423 34 K N 2.716 123.116 120.400 -0.000 0.000 2.378 34 K HA 0.154 4.474 4.320 -0.000 0.000 0.222 34 K C 1.352 177.948 176.600 -0.007 0.000 1.178 34 K CA 0.603 56.889 56.287 -0.003 0.000 0.827 34 K CB -0.315 32.184 32.500 -0.000 0.000 1.412 34 K HN 0.588 nan 8.250 nan 0.000 0.443 35 K N 1.552 121.949 120.400 -0.005 0.000 3.100 35 K HA 0.442 4.762 4.320 -0.000 0.000 0.256 35 K C 0.801 177.396 176.600 -0.010 0.000 1.146 35 K CA 0.123 56.405 56.287 -0.008 0.000 1.233 35 K CB 0.454 32.950 32.500 -0.005 0.000 1.226 35 K HN 0.162 nan 8.250 nan 0.000 0.442 36 A N 0.212 123.024 122.820 -0.012 0.000 2.106 36 A HA 0.212 4.532 4.320 -0.000 0.000 0.218 36 A C 1.393 178.961 177.584 -0.027 0.000 1.718 36 A CA 0.934 52.962 52.037 -0.015 0.000 0.768 36 A CB -0.338 18.655 19.000 -0.012 0.000 1.321 36 A HN 0.369 nan 8.150 nan 0.000 0.567 37 T N -0.527 114.007 114.554 -0.034 0.000 12.532 37 T HA -0.332 4.018 4.350 -0.000 0.000 0.419 37 T C 1.566 176.215 174.700 -0.085 0.000 1.444 37 T CA 2.345 64.414 62.100 -0.052 0.000 2.384 37 T CB -1.311 67.529 68.868 -0.047 0.000 2.842 37 T HN 0.418 nan 8.240 nan 0.000 0.787 38 K N 1.347 121.696 120.400 -0.085 0.000 2.059 38 K HA -0.036 4.284 4.320 -0.000 0.000 0.212 38 K C 2.339 178.838 176.600 -0.169 0.000 1.050 38 K CA 1.764 57.972 56.287 -0.133 0.000 0.927 38 K CB -0.236 32.227 32.500 -0.061 0.000 0.714 38 K HN 0.341 nan 8.250 nan 0.000 0.447 39 R N 0.871 121.339 120.500 -0.054 0.000 2.066 39 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 39 R C 2.127 178.405 176.300 -0.036 0.000 1.131 39 R CA 1.489 57.592 56.100 0.004 0.000 0.955 39 R CB -0.442 29.865 30.300 0.011 0.000 0.851 39 R HN 0.284 nan 8.270 nan 0.000 0.432 40 K N 0.189 120.555 120.400 -0.057 0.000 2.097 40 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 40 K C 2.084 178.636 176.600 -0.079 0.000 1.049 40 K CA 1.286 57.543 56.287 -0.051 0.000 0.933 40 K CB -0.213 32.261 32.500 -0.044 0.000 0.717 40 K HN 0.039 nan 8.250 nan 0.000 0.442 41 R N 0.760 121.165 120.500 -0.157 0.000 2.249 41 R HA -0.124 4.216 4.340 -0.000 0.000 0.230 41 R C 0.327 176.507 176.300 -0.200 0.000 1.121 41 R CA 1.067 57.046 56.100 -0.203 0.000 0.997 41 R CB 0.009 30.133 30.300 -0.292 0.000 0.867 41 R HN 0.274 nan 8.270 nan 0.000 0.465 42 H N 0.244 119.276 119.070 -0.062 0.000 2.557 42 H HA 0.160 4.716 4.556 -0.000 0.000 0.236 42 H C -0.918 174.336 175.328 -0.123 0.000 1.676 42 H CA -0.255 55.736 56.048 -0.095 0.000 1.197 42 H CB 0.172 29.852 29.762 -0.136 0.000 1.604 42 H HN -0.001 nan 8.280 nan 0.000 0.509 43 L N 1.517 122.773 121.223 0.055 0.000 2.502 43 L HA 0.308 4.648 4.340 -0.000 0.000 0.247 43 L C 0.360 177.302 176.870 0.119 0.000 1.180 43 L CA 0.015 54.908 54.840 0.088 0.000 0.956 43 L CB 0.469 42.557 42.059 0.048 0.000 1.282 43 L HN 0.169 nan 8.230 nan 0.000 0.470 44 R N 1.543 122.160 120.500 0.195 0.000 2.854 44 R HA 0.667 5.007 4.340 -0.000 0.000 0.271 44 R C -2.582 173.770 176.300 0.086 0.000 0.994 44 R CA -2.015 54.154 56.100 0.114 0.000 0.945 44 R CB 2.090 32.444 30.300 0.089 0.000 1.194 44 R HN 0.035 nan 8.270 nan 0.000 0.476 45 P HA 0.045 nan 4.420 nan 0.000 0.265 45 P C -1.367 175.808 177.300 -0.209 0.000 1.222 45 P CA -0.005 63.007 63.100 -0.147 0.000 0.767 45 P CB 0.662 32.306 31.700 -0.095 0.000 0.801 46 K N 3.862 123.973 120.400 -0.481 0.000 2.118 46 K HA 0.637 4.957 4.320 -0.000 0.000 0.267 46 K C 0.187 176.590 176.600 -0.329 0.000 0.991 46 K CA -0.640 55.403 56.287 -0.407 0.000 0.916 46 K CB 0.628 32.761 32.500 -0.613 0.000 1.041 46 K HN 0.373 nan 8.250 nan 0.000 0.455 47 A N 2.809 125.555 122.820 -0.124 0.000 2.227 47 A HA 0.364 4.684 4.320 -0.000 0.000 0.279 47 A C -0.320 177.313 177.584 0.081 0.000 1.367 47 A CA 0.041 52.068 52.037 -0.016 0.000 0.824 47 A CB -0.160 18.842 19.000 0.004 0.000 1.214 47 A HN 0.723 nan 8.150 nan 0.000 0.514 48 M N -0.471 119.222 119.600 0.155 0.000 2.227 48 M HA 0.481 4.961 4.480 -0.000 0.000 0.335 48 M C -0.134 176.258 176.300 0.154 0.000 1.053 48 M CA -0.546 54.897 55.300 0.238 0.000 0.973 48 M CB 1.114 33.908 32.600 0.324 0.000 1.623 48 M HN 0.589 nan 8.290 nan 0.000 0.434 49 V N 3.190 123.193 119.914 0.149 0.000 3.815 49 V HA 0.248 4.368 4.120 -0.000 0.000 0.269 49 V C 1.087 177.228 176.094 0.078 0.000 0.928 49 V CA 1.031 63.391 62.300 0.100 0.000 0.912 49 V CB 1.431 33.312 31.823 0.098 0.000 1.227 49 V HN 1.063 nan 8.190 nan 0.000 0.404 50 S N -0.219 115.514 115.700 0.056 0.000 2.584 50 S HA -0.068 4.402 4.470 -0.000 0.000 0.240 50 S C 1.346 175.964 174.600 0.031 0.000 0.975 50 S CA 1.004 59.228 58.200 0.040 0.000 0.949 50 S CB -0.455 62.763 63.200 0.030 0.000 0.761 50 S HN 0.664 nan 8.310 nan 0.000 0.536 51 K N 1.441 121.862 120.400 0.036 0.000 2.487 51 K HA 0.273 4.593 4.320 -0.000 0.000 0.192 51 K C 1.962 178.549 176.600 -0.021 0.000 1.027 51 K CA 0.513 56.806 56.287 0.009 0.000 1.054 51 K CB -0.887 31.623 32.500 0.018 0.000 0.824 51 K HN 0.459 nan 8.250 nan 0.000 0.510 52 G N 0.945 109.754 108.800 0.016 0.000 2.517 52 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.222 52 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.222 52 G C 0.825 175.703 174.900 -0.036 0.000 1.109 52 G CA 1.315 46.427 45.100 0.019 0.000 0.746 52 G HN 0.340 nan 8.290 nan 0.000 0.576 53 D N -0.398 119.985 120.400 -0.027 0.000 2.354 53 D HA -0.023 4.617 4.640 -0.000 0.000 0.216 53 D C 2.129 178.382 176.300 -0.078 0.000 0.970 53 D CA 0.578 54.556 54.000 -0.037 0.000 0.905 53 D CB 0.084 40.870 40.800 -0.022 0.000 0.903 53 D HN 0.378 nan 8.370 nan 0.000 0.508 54 L N -1.172 119.977 121.223 -0.124 0.000 2.541 54 L HA 0.266 4.606 4.340 -0.000 0.000 0.187 54 L C 2.467 179.150 176.870 -0.312 0.000 1.098 54 L CA 0.626 55.365 54.840 -0.169 0.000 0.846 54 L CB -0.662 41.317 42.059 -0.134 0.000 1.151 54 L HN 0.000 nan 8.230 nan 0.000 0.492 55 G N 0.632 109.142 108.800 -0.484 0.000 2.516 55 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.221 55 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.221 55 G C 1.355 175.659 174.900 -0.994 0.000 1.107 55 G CA 1.485 46.010 45.100 -0.959 0.000 0.747 55 G HN 0.378 nan 8.290 nan 0.000 0.567 56 L N -2.183 118.697 121.223 -0.571 0.000 2.609 56 L HA 0.501 4.841 4.340 -0.000 0.000 0.230 56 L C 1.750 178.516 176.870 -0.173 0.000 1.087 56 L CA 0.335 54.972 54.840 -0.338 0.000 0.874 56 L CB 0.208 42.301 42.059 0.057 0.000 1.114 56 L HN -0.119 nan 8.230 nan 0.000 0.488 57 V N 1.374 121.185 119.914 -0.172 0.000 3.577 57 V HA 0.223 4.343 4.120 -0.000 0.000 0.294 57 V C 1.400 177.424 176.094 -0.115 0.000 1.317 57 V CA 1.076 63.311 62.300 -0.108 0.000 1.169 57 V CB -0.152 31.622 31.823 -0.083 0.000 1.011 57 V HN 0.611 nan 8.190 nan 0.000 0.426 58 I N -2.407 118.066 120.570 -0.162 0.000 4.706 58 I HA 0.656 4.826 4.170 -0.000 0.000 0.321 58 I C 0.680 176.718 176.117 -0.131 0.000 1.249 58 I CA 0.352 61.573 61.300 -0.132 0.000 1.321 58 I CB 0.633 38.551 38.000 -0.136 0.000 1.342 58 I HN 0.095 nan 8.210 nan 0.000 0.463 59 A N 0.443 123.150 122.820 -0.189 0.000 2.876 59 A HA 0.539 4.859 4.320 -0.000 0.000 0.309 59 A C -0.226 177.255 177.584 -0.170 0.000 1.168 59 A CA -0.308 51.629 52.037 -0.168 0.000 0.762 59 A CB 0.374 19.294 19.000 -0.133 0.000 1.262 59 A HN 0.457 nan 8.150 nan 0.000 0.435 60 C N 2.257 121.502 119.300 -0.091 0.000 3.270 60 C HA 0.441 4.901 4.460 -0.000 0.000 0.369 60 C C 0.714 175.700 174.990 -0.007 0.000 1.326 60 C CA 0.090 59.131 59.018 0.039 0.000 1.846 60 C CB -1.312 26.467 27.740 0.065 0.000 2.534 60 C HN 0.756 nan 8.230 nan 0.000 0.649 61 L N 2.704 123.880 121.223 -0.078 0.000 2.581 61 L HA 0.169 4.509 4.340 -0.000 0.000 0.299 61 L C -1.810 174.984 176.870 -0.127 0.000 1.261 61 L CA -0.068 54.720 54.840 -0.086 0.000 0.866 61 L CB -0.430 41.571 42.059 -0.096 0.000 1.113 61 L HN 0.207 nan 8.230 nan 0.000 0.514 62 P HA -0.117 nan 4.420 nan 0.000 0.266 62 P C -0.749 176.523 177.300 -0.046 0.000 1.162 62 P CA 0.766 63.856 63.100 -0.017 0.000 0.758 62 P CB 0.323 32.026 31.700 0.005 0.000 0.774 63 Y N 2.014 122.345 120.300 0.051 0.000 2.756 63 Y HA 0.690 5.240 4.550 -0.000 0.000 0.131 63 Y C 0.910 176.832 175.900 0.036 0.000 0.878 63 Y CA 0.693 58.827 58.100 0.055 0.000 1.735 63 Y CB -0.169 38.335 38.460 0.073 0.000 1.144 63 Y HN 0.506 nan 8.280 nan 0.000 0.356 64 A N 0.000 122.974 122.820 0.256 0.000 2.254 64 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 64 A CA 0.000 52.109 52.037 0.121 0.000 0.836 64 A CB 0.000 19.062 19.000 0.104 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486