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 2qbg_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 0.000 177.332 177.300 0.053 0.000 1.155 1 P CA 0.000 63.119 63.100 0.032 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 K N 1.265 121.703 120.400 0.063 0.000 2.484 2 K HA 0.227 4.547 4.320 -0.000 0.000 0.280 2 K C 0.605 177.290 176.600 0.142 0.000 1.013 2 K CA -0.184 56.175 56.287 0.119 0.000 1.029 2 K CB 0.509 33.054 32.500 0.075 0.000 0.902 2 K HN 0.319 nan 8.250 nan 0.000 0.481 3 I N 3.672 124.377 120.570 0.226 0.000 2.752 3 I HA -0.097 4.073 4.170 -0.000 0.000 0.289 3 I C 0.919 177.178 176.117 0.237 0.000 1.197 3 I CA 0.498 61.915 61.300 0.195 0.000 1.432 3 I CB 0.074 38.156 38.000 0.135 0.000 1.359 3 I HN 0.275 nan 8.210 nan 0.000 0.571 4 K N 5.286 125.761 120.400 0.124 0.000 2.276 4 K HA 0.249 4.569 4.320 -0.000 0.000 0.283 4 K C 0.014 176.676 176.600 0.103 0.000 1.044 4 K CA -0.386 55.955 56.287 0.090 0.000 0.944 4 K CB 1.119 33.647 32.500 0.046 0.000 1.012 4 K HN 0.620 nan 8.250 nan 0.000 0.472 5 T N -1.574 113.043 114.554 0.105 0.000 2.856 5 T HA 0.159 4.509 4.350 -0.000 0.000 0.292 5 T C 0.554 175.286 174.700 0.053 0.000 0.980 5 T CA -0.900 61.260 62.100 0.101 0.000 1.091 5 T CB 1.001 69.944 68.868 0.125 0.000 0.936 5 T HN 0.167 nan 8.240 nan 0.000 0.503 6 V N 4.759 124.696 119.914 0.039 0.000 2.356 6 V HA 0.041 4.161 4.120 -0.000 0.000 0.244 6 V C 1.893 178.007 176.094 0.033 0.000 1.120 6 V CA -0.226 62.089 62.300 0.026 0.000 1.181 6 V CB -1.063 30.768 31.823 0.012 0.000 1.244 6 V HN 0.765 nan 8.190 nan 0.000 0.487 7 R N 3.895 124.413 120.500 0.029 0.000 2.159 7 R HA -0.222 4.118 4.340 -0.000 0.000 0.252 7 R C 2.331 178.648 176.300 0.029 0.000 1.144 7 R CA 2.088 58.204 56.100 0.027 0.000 0.961 7 R CB -1.181 29.128 30.300 0.015 0.000 0.877 7 R HN 0.742 nan 8.270 nan 0.000 0.444 8 G N -0.747 108.069 108.800 0.025 0.000 2.469 8 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 8 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 8 G C 1.500 176.429 174.900 0.048 0.000 1.150 8 G CA 1.155 46.269 45.100 0.024 0.000 0.763 8 G HN 0.511 nan 8.290 nan 0.000 0.561 9 A N 0.878 123.751 122.820 0.089 0.000 1.929 9 A HA 0.446 4.766 4.320 -0.000 0.000 0.216 9 A C 2.609 180.330 177.584 0.228 0.000 1.176 9 A CA 1.733 53.897 52.037 0.211 0.000 0.628 9 A CB -0.528 18.551 19.000 0.132 0.000 0.816 9 A HN 0.859 nan 8.150 nan 0.000 0.444 10 A N -0.698 122.192 122.820 0.117 0.000 2.255 10 A HA 0.058 4.378 4.320 -0.000 0.000 0.206 10 A C 1.484 179.107 177.584 0.066 0.000 1.193 10 A CA 1.033 53.132 52.037 0.102 0.000 0.794 10 A CB -0.339 18.706 19.000 0.075 0.000 0.794 10 A HN 0.510 nan 8.150 nan 0.000 0.481 11 K N -1.111 119.306 120.400 0.030 0.000 2.438 11 K HA 0.228 4.548 4.320 -0.000 0.000 0.205 11 K C 0.733 177.275 176.600 -0.096 0.000 1.033 11 K CA -0.042 56.234 56.287 -0.019 0.000 1.089 11 K CB 0.622 33.110 32.500 -0.020 0.000 0.857 11 K HN 0.367 nan 8.250 nan 0.000 0.522 12 R N -0.583 119.804 120.500 -0.188 0.000 2.555 12 R HA 0.231 4.571 4.340 -0.000 0.000 0.312 12 R C -0.484 175.360 176.300 -0.760 0.000 0.938 12 R CA -0.042 55.759 56.100 -0.498 0.000 1.112 12 R CB 0.687 30.551 30.300 -0.727 0.000 1.535 12 R HN -0.086 nan 8.270 nan 0.000 0.525 13 F N 0.865 120.813 119.950 -0.002 0.000 2.620 13 F HA 0.518 5.045 4.527 -0.000 0.000 0.320 13 F C -0.228 175.634 175.800 0.103 0.000 1.069 13 F CA -1.086 56.929 58.000 0.025 0.000 0.953 13 F CB 1.646 40.548 39.000 -0.163 0.000 1.322 13 F HN -0.388 nan 8.300 nan 0.000 0.479 14 K N 2.506 123.175 120.400 0.448 0.000 2.670 14 K HA 0.153 4.473 4.320 -0.000 0.000 0.274 14 K C -1.420 175.411 176.600 0.385 0.000 1.068 14 K CA -0.546 55.954 56.287 0.354 0.000 0.967 14 K CB 1.590 34.201 32.500 0.184 0.000 1.297 14 K HN 0.775 nan 8.250 nan 0.000 0.477 15 K N 2.508 123.145 120.400 0.395 0.000 2.569 15 K HA -0.065 4.255 4.320 -0.000 0.000 0.280 15 K C 0.620 177.188 176.600 -0.055 0.000 0.984 15 K CA 1.062 57.311 56.287 -0.063 0.000 1.064 15 K CB 0.472 32.918 32.500 -0.091 0.000 0.866 15 K HN 0.776 nan 8.250 nan 0.000 0.492 16 T N 0.196 114.663 114.554 -0.145 0.000 2.990 16 T HA 0.258 4.608 4.350 -0.000 0.000 0.296 16 T C 1.580 176.232 174.700 -0.081 0.000 1.189 16 T CA -0.113 61.942 62.100 -0.074 0.000 0.938 16 T CB 0.362 69.192 68.868 -0.063 0.000 1.994 16 T HN 0.524 nan 8.240 nan 0.000 0.584 17 G N 0.776 109.539 108.800 -0.060 0.000 2.485 17 G HA2 0.009 3.969 3.960 -0.000 0.000 0.221 17 G HA3 0.009 3.969 3.960 -0.000 0.000 0.221 17 G C 0.607 175.465 174.900 -0.069 0.000 1.115 17 G CA 1.498 46.567 45.100 -0.052 0.000 0.751 17 G HN 1.075 nan 8.290 nan 0.000 0.567 18 K N -3.363 116.976 120.400 -0.102 0.000 1.829 18 K HA 0.632 4.952 4.320 -0.000 0.000 0.259 18 K C 1.706 178.183 176.600 -0.206 0.000 0.791 18 K CA 0.109 56.324 56.287 -0.119 0.000 0.608 18 K CB -0.447 32.000 32.500 -0.088 0.000 2.080 18 K HN -0.088 nan 8.250 nan 0.000 0.695 19 G N 0.379 109.061 108.800 -0.198 0.000 2.503 19 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.221 19 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.221 19 G C 0.840 175.433 174.900 -0.513 0.000 1.131 19 G CA 0.888 45.813 45.100 -0.291 0.000 0.756 19 G HN 0.720 nan 8.290 nan 0.000 0.572 20 G N -1.313 107.292 108.800 -0.326 0.000 2.825 20 G HA2 0.254 4.214 3.960 -0.000 0.000 0.241 20 G HA3 0.254 4.214 3.960 -0.000 0.000 0.241 20 G C 0.202 174.799 174.900 -0.506 0.000 1.239 20 G CA -0.064 44.872 45.100 -0.274 0.000 0.859 20 G HN 0.183 nan 8.290 nan 0.000 0.598 21 F N -0.821 119.162 119.950 0.056 0.000 2.570 21 F HA 0.351 4.878 4.527 0.000 0.000 0.290 21 F C 0.852 176.721 175.800 0.114 0.000 0.910 21 F CA 0.154 58.217 58.000 0.105 0.000 1.119 21 F CB 0.349 39.445 39.000 0.160 0.000 0.922 21 F HN 0.445 nan 8.300 nan 0.000 0.703 22 K N 1.306 121.876 120.400 0.283 0.000 7.036 22 K HA -0.216 4.104 4.320 -0.000 0.000 0.759 22 K C -0.802 175.868 176.600 0.116 0.000 2.417 22 K CA 0.568 56.912 56.287 0.095 0.000 1.750 22 K CB -0.579 31.937 32.500 0.027 0.000 1.984 22 K HN 0.676 nan 8.250 nan 0.000 0.300 23 H N 1.437 120.522 119.070 0.025 0.000 3.664 23 H HA 0.679 5.235 4.556 -0.000 0.000 0.282 23 H C -0.821 174.402 175.328 -0.176 0.000 1.666 23 H CA -0.799 55.186 56.048 -0.106 0.000 1.548 23 H CB 0.591 30.241 29.762 -0.186 0.000 1.247 23 H HN 0.246 nan 8.280 nan 0.000 0.857 24 K N 0.935 121.413 120.400 0.130 0.000 2.323 24 K HA 0.214 4.534 4.320 -0.000 0.000 0.259 24 K C -1.018 175.694 176.600 0.186 0.000 0.947 24 K CA -0.687 55.628 56.287 0.047 0.000 0.819 24 K CB 0.692 33.191 32.500 -0.002 0.000 1.109 24 K HN 0.712 nan 8.250 nan 0.000 0.429 25 H N 1.111 120.263 119.070 0.136 0.000 2.815 25 H HA 0.103 4.659 4.556 -0.000 0.000 0.350 25 H C 0.155 175.537 175.328 0.091 0.000 1.080 25 H CA 0.304 56.439 56.048 0.144 0.000 1.433 25 H CB 1.092 30.900 29.762 0.076 0.000 1.432 25 H HN 0.657 nan 8.280 nan 0.000 0.592 26 A N 1.994 124.952 122.820 0.229 0.000 2.242 26 A HA 0.294 4.614 4.320 -0.000 0.000 0.304 26 A C 0.533 178.180 177.584 0.105 0.000 1.100 26 A CA -0.330 51.778 52.037 0.118 0.000 0.860 26 A CB 0.199 19.246 19.000 0.079 0.000 1.168 26 A HN 1.017 nan 8.150 nan 0.000 0.503 27 N N -2.331 116.414 118.700 0.074 0.000 2.815 27 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 27 N C -0.855 174.690 175.510 0.059 0.000 1.110 27 N CA 0.602 53.691 53.050 0.065 0.000 0.699 27 N CB -0.978 37.541 38.487 0.054 0.000 1.040 27 N HN 0.447 nan 8.380 nan 0.000 0.555 28 L N 0.382 121.640 121.223 0.059 0.000 2.669 28 L HA 0.339 4.679 4.340 -0.000 0.000 0.273 28 L C 0.544 177.435 176.870 0.035 0.000 1.441 28 L CA 0.090 54.959 54.840 0.048 0.000 0.745 28 L CB 0.238 42.330 42.059 0.056 0.000 1.044 28 L HN 0.298 nan 8.230 nan 0.000 0.523 29 R N -2.485 118.038 120.500 0.039 0.000 2.230 29 R HA 0.252 4.592 4.340 -0.000 0.000 0.165 29 R C -0.374 175.939 176.300 0.022 0.000 0.665 29 R CA -0.463 55.639 56.100 0.004 0.000 1.065 29 R CB -0.047 30.226 30.300 -0.045 0.000 1.439 29 R HN 0.375 nan 8.270 nan 0.000 0.460 30 H N 0.515 119.588 119.070 0.006 0.000 2.865 30 H HA 0.336 4.892 4.556 -0.000 0.000 0.372 30 H C -0.612 174.718 175.328 0.003 0.000 1.173 30 H CA -1.190 54.860 56.048 0.004 0.000 1.147 30 H CB 2.117 31.881 29.762 0.004 0.000 1.805 30 H HN 0.008 nan 8.280 nan 0.000 0.553 31 I N 3.416 124.055 120.570 0.115 0.000 2.827 31 I HA -0.280 3.890 4.170 -0.000 0.000 0.126 31 I C -0.666 175.471 176.117 0.035 0.000 0.893 31 I CA 0.977 62.289 61.300 0.020 0.000 2.783 31 I CB -0.502 37.466 38.000 -0.052 0.000 0.645 31 I HN 0.560 nan 8.210 nan 0.000 0.351 32 L N 4.118 125.364 121.223 0.038 0.000 2.609 32 L HA 0.068 4.408 4.340 -0.000 0.000 0.230 32 L C 1.951 178.829 176.870 0.012 0.000 1.087 32 L CA 0.755 55.611 54.840 0.027 0.000 0.874 32 L CB -0.267 41.811 42.059 0.031 0.000 1.114 32 L HN 0.729 nan 8.230 nan 0.000 0.488 33 T N 1.013 115.573 114.554 0.010 0.000 2.788 33 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 33 T C 1.643 176.341 174.700 -0.002 0.000 1.044 33 T CA 1.665 63.767 62.100 0.003 0.000 1.139 33 T CB -0.008 68.861 68.868 0.003 0.000 0.867 33 T HN 0.438 nan 8.240 nan 0.000 0.454 34 K N 0.158 120.555 120.400 -0.004 0.000 2.476 34 K HA 0.214 4.534 4.320 -0.000 0.000 0.196 34 K C 0.315 176.909 176.600 -0.009 0.000 1.025 34 K CA -0.109 56.173 56.287 -0.008 0.000 1.138 34 K CB 0.243 32.737 32.500 -0.011 0.000 0.860 34 K HN 0.147 nan 8.250 nan 0.000 0.515 35 K N 1.261 121.657 120.400 -0.007 0.000 2.138 35 K HA 0.382 4.702 4.320 -0.000 0.000 0.263 35 K C -0.734 175.856 176.600 -0.017 0.000 0.965 35 K CA -0.749 55.532 56.287 -0.009 0.000 0.868 35 K CB 1.800 34.298 32.500 -0.002 0.000 1.083 35 K HN 0.207 nan 8.250 nan 0.000 0.443 36 A N 1.697 124.501 122.820 -0.027 0.000 2.492 36 A HA 0.016 4.336 4.320 -0.000 0.000 0.254 36 A C 1.421 178.975 177.584 -0.049 0.000 1.091 36 A CA 0.104 52.117 52.037 -0.040 0.000 0.768 36 A CB -0.088 18.881 19.000 -0.051 0.000 1.028 36 A HN 0.942 nan 8.150 nan 0.000 0.498 37 T N 0.870 115.396 114.554 -0.046 0.000 2.803 37 T HA -0.254 4.096 4.350 -0.000 0.000 0.269 37 T C 1.668 176.319 174.700 -0.081 0.000 1.052 37 T CA 1.759 63.832 62.100 -0.046 0.000 1.136 37 T CB -0.306 68.541 68.868 -0.035 0.000 0.864 37 T HN 0.743 nan 8.240 nan 0.000 0.467 38 K N 1.048 121.374 120.400 -0.122 0.000 2.097 38 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 38 K C 2.699 179.110 176.600 -0.314 0.000 1.049 38 K CA 1.021 57.163 56.287 -0.240 0.000 0.933 38 K CB -0.232 32.131 32.500 -0.229 0.000 0.717 38 K HN 0.425 nan 8.250 nan 0.000 0.442 39 R N 1.032 121.429 120.500 -0.172 0.000 2.061 39 R HA -0.115 4.225 4.340 -0.000 0.000 0.230 39 R C 2.005 178.268 176.300 -0.062 0.000 1.140 39 R CA 1.889 57.922 56.100 -0.112 0.000 0.940 39 R CB -0.064 30.199 30.300 -0.063 0.000 0.839 39 R HN 0.131 nan 8.270 nan 0.000 0.429 40 K N 0.054 120.429 120.400 -0.043 0.000 2.147 40 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 40 K C 2.291 178.896 176.600 0.008 0.000 1.049 40 K CA 1.369 57.650 56.287 -0.011 0.000 0.936 40 K CB -0.224 32.273 32.500 -0.004 0.000 0.722 40 K HN 0.172 nan 8.250 nan 0.000 0.446 41 R N 0.894 121.392 120.500 -0.004 0.000 2.096 41 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 41 R C 1.066 177.461 176.300 0.159 0.000 1.127 41 R CA 1.372 57.502 56.100 0.049 0.000 0.968 41 R CB -0.051 30.259 30.300 0.018 0.000 0.861 41 R HN 0.431 nan 8.270 nan 0.000 0.440 42 H N -0.734 118.306 119.070 -0.050 0.000 2.592 42 H HA 0.103 4.659 4.556 -0.000 0.000 0.291 42 H C 0.798 176.025 175.328 -0.169 0.000 1.052 42 H CA -0.188 55.811 56.048 -0.082 0.000 1.175 42 H CB 0.427 30.140 29.762 -0.083 0.000 1.378 42 H HN 0.211 nan 8.280 nan 0.000 0.576 43 L N -1.231 119.990 121.223 -0.004 0.000 2.948 43 L HA 0.139 4.479 4.340 -0.000 0.000 0.259 43 L C 2.113 179.039 176.870 0.094 0.000 1.136 43 L CA 0.071 54.869 54.840 -0.070 0.000 0.959 43 L CB 0.339 42.377 42.059 -0.035 0.000 1.370 43 L HN 0.074 nan 8.230 nan 0.000 0.552 44 R N 0.960 121.507 120.500 0.080 0.000 2.081 44 R HA -0.023 4.317 4.340 -0.000 0.000 0.235 44 R C -1.197 175.161 176.300 0.097 0.000 1.131 44 R CA 0.695 56.843 56.100 0.080 0.000 0.960 44 R CB -1.340 28.993 30.300 0.054 0.000 0.856 44 R HN 0.302 nan 8.270 nan 0.000 0.436 45 P HA 0.036 nan 4.420 nan 0.000 0.275 45 P C -0.600 176.761 177.300 0.103 0.000 1.270 45 P CA 0.205 63.355 63.100 0.085 0.000 0.791 45 P CB 0.575 32.312 31.700 0.062 0.000 1.089 46 K N -0.950 119.451 120.400 0.001 0.000 2.211 46 K HA 0.806 5.126 4.320 -0.000 0.000 0.237 46 K C -0.311 176.163 176.600 -0.210 0.000 1.002 46 K CA -0.826 55.378 56.287 -0.137 0.000 0.885 46 K CB 1.481 33.919 32.500 -0.104 0.000 1.136 46 K HN 0.690 nan 8.250 nan 0.000 0.448 47 A N 1.272 123.823 122.820 -0.448 0.000 2.547 47 A HA 0.557 4.877 4.320 -0.000 0.000 0.297 47 A C -0.683 176.698 177.584 -0.340 0.000 1.056 47 A CA -0.825 50.993 52.037 -0.365 0.000 0.688 47 A CB 0.984 19.747 19.000 -0.394 0.000 1.282 47 A HN 0.502 nan 8.150 nan 0.000 0.400 48 M N 1.617 121.154 119.600 -0.105 0.000 2.232 48 M HA 0.229 4.709 4.480 -0.000 0.000 0.321 48 M C 0.649 177.019 176.300 0.117 0.000 1.101 48 M CA -0.245 55.071 55.300 0.026 0.000 1.181 48 M CB 0.093 32.714 32.600 0.034 0.000 1.432 48 M HN 0.782 nan 8.290 nan 0.000 0.457 49 V N 0.860 120.920 119.914 0.243 0.000 2.585 49 V HA 0.093 4.213 4.120 -0.000 0.000 0.296 49 V C 1.324 177.516 176.094 0.164 0.000 1.035 49 V CA -0.177 62.287 62.300 0.274 0.000 1.084 49 V CB -0.085 31.892 31.823 0.256 0.000 0.953 49 V HN 1.021 nan 8.190 nan 0.000 0.483 50 S N 1.429 117.220 115.700 0.151 0.000 2.592 50 S HA -0.242 4.228 4.470 -0.000 0.000 0.256 50 S C 1.278 175.921 174.600 0.071 0.000 0.974 50 S CA 0.960 59.221 58.200 0.102 0.000 0.963 50 S CB -0.932 62.326 63.200 0.097 0.000 0.750 50 S HN 1.129 nan 8.310 nan 0.000 0.538 51 K N -0.582 119.861 120.400 0.072 0.000 3.517 51 K HA -0.189 4.131 4.320 -0.000 0.000 0.320 51 K C 1.279 177.900 176.600 0.035 0.000 0.769 51 K CA 1.695 58.013 56.287 0.051 0.000 1.397 51 K CB -2.018 30.505 32.500 0.039 0.000 1.376 51 K HN 0.534 nan 8.250 nan 0.000 0.456 52 G N -0.130 108.691 108.800 0.035 0.000 2.430 52 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 52 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 52 G C 0.817 175.724 174.900 0.012 0.000 1.146 52 G CA 1.141 46.254 45.100 0.022 0.000 0.793 52 G HN 0.423 nan 8.290 nan 0.000 0.537 53 D N -0.151 120.256 120.400 0.012 0.000 2.398 53 D HA 0.064 4.704 4.640 -0.000 0.000 0.210 53 D C 2.132 178.405 176.300 -0.046 0.000 1.094 53 D CA -0.374 53.616 54.000 -0.017 0.000 0.839 53 D CB 0.524 41.316 40.800 -0.013 0.000 0.963 53 D HN 0.208 nan 8.370 nan 0.000 0.506 54 L N 2.083 123.303 121.223 -0.004 0.000 2.081 54 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 54 L C 2.147 179.007 176.870 -0.017 0.000 1.080 54 L CA 2.075 56.925 54.840 0.016 0.000 0.754 54 L CB -0.995 41.112 42.059 0.080 0.000 0.893 54 L HN 0.053 nan 8.230 nan 0.000 0.433 55 G N -0.492 108.298 108.800 -0.017 0.000 2.469 55 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 55 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 55 G C 1.504 176.364 174.900 -0.067 0.000 1.150 55 G CA 1.214 46.298 45.100 -0.026 0.000 0.763 55 G HN 0.413 nan 8.290 nan 0.000 0.561 56 L N 0.447 121.613 121.223 -0.096 0.000 1.994 56 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 56 L C 3.166 179.899 176.870 -0.228 0.000 1.071 56 L CA 1.040 55.801 54.840 -0.132 0.000 0.745 56 L CB -0.902 41.084 42.059 -0.122 0.000 0.892 56 L HN 0.118 nan 8.230 nan 0.000 0.431 57 V N -0.096 119.597 119.914 -0.368 0.000 2.278 57 V HA -0.284 3.836 4.120 -0.000 0.000 0.251 57 V C 1.523 177.316 176.094 -0.502 0.000 1.062 57 V CA 1.451 63.340 62.300 -0.685 0.000 1.038 57 V CB -0.785 30.409 31.823 -1.048 0.000 0.646 57 V HN 0.348 nan 8.190 nan 0.000 0.447 58 I N 0.442 120.870 120.570 -0.237 0.000 2.330 58 I HA 0.335 4.505 4.170 -0.000 0.000 0.280 58 I C 0.902 176.974 176.117 -0.074 0.000 1.069 58 I CA 0.692 61.959 61.300 -0.056 0.000 1.873 58 I CB -0.545 37.510 38.000 0.091 0.000 1.476 58 I HN 0.292 nan 8.210 nan 0.000 0.813 59 A N 0.552 123.303 122.820 -0.115 0.000 1.784 59 A HA 0.052 4.372 4.320 -0.000 0.000 0.185 59 A C 1.461 178.998 177.584 -0.078 0.000 1.964 59 A CA -0.002 51.986 52.037 -0.083 0.000 1.540 59 A CB -0.267 18.686 19.000 -0.079 0.000 1.588 59 A HN 0.534 nan 8.150 nan 0.000 0.320 60 C N 0.857 120.090 119.300 -0.111 0.000 2.594 60 C HA 0.429 4.889 4.460 -0.000 0.000 0.265 60 C C 0.832 175.794 174.990 -0.047 0.000 1.351 60 C CA 0.307 59.280 59.018 -0.074 0.000 1.744 60 C CB -1.251 26.434 27.740 -0.092 0.000 1.890 60 C HN 0.467 nan 8.230 nan 0.000 0.551 61 L N 0.621 121.798 121.223 -0.076 0.000 2.784 61 L HA 0.235 4.575 4.340 -0.000 0.000 0.241 61 L C -1.923 174.958 176.870 0.020 0.000 1.352 61 L CA -1.115 53.720 54.840 -0.009 0.000 0.911 61 L CB 0.135 42.158 42.059 -0.061 0.000 1.227 61 L HN -0.043 nan 8.230 nan 0.000 0.501 62 P HA -0.166 nan 4.420 nan 0.000 0.220 62 P C 0.484 177.618 177.300 -0.276 0.000 1.144 62 P CA 1.542 64.557 63.100 -0.141 0.000 0.800 62 P CB 0.013 31.611 31.700 -0.171 0.000 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