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 3ofd_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 0.000 177.329 177.300 0.048 0.000 1.155 1 P CA 0.000 63.117 63.100 0.029 0.000 0.800 1 P CB 0.000 31.715 31.700 0.024 0.000 0.726 2 K N 2.043 122.479 120.400 0.060 0.000 2.383 2 K HA 0.400 4.720 4.320 -0.000 0.000 0.286 2 K C 0.509 177.186 176.600 0.129 0.000 1.051 2 K CA -0.620 55.738 56.287 0.118 0.000 0.974 2 K CB 1.174 33.755 32.500 0.135 0.000 0.968 2 K HN 0.230 nan 8.250 nan 0.000 0.475 3 I N 1.929 122.619 120.570 0.200 0.000 3.227 3 I HA -0.272 3.898 4.170 -0.000 0.000 0.332 3 I C 0.512 176.702 176.117 0.121 0.000 1.174 3 I CA 0.993 62.403 61.300 0.183 0.000 1.478 3 I CB -0.015 38.133 38.000 0.246 0.000 1.281 3 I HN 0.647 nan 8.210 nan 0.000 0.542 4 K N 3.513 123.956 120.400 0.072 0.000 2.274 4 K HA 0.360 4.680 4.320 -0.000 0.000 0.262 4 K C -0.734 175.893 176.600 0.046 0.000 0.961 4 K CA -0.495 55.807 56.287 0.024 0.000 0.833 4 K CB 1.570 34.075 32.500 0.007 0.000 1.102 4 K HN 0.494 nan 8.250 nan 0.000 0.436 5 T N 2.287 116.862 114.554 0.034 0.000 2.806 5 T HA 0.106 4.456 4.350 -0.000 0.000 0.290 5 T C -0.094 174.623 174.700 0.029 0.000 0.966 5 T CA -0.560 61.573 62.100 0.055 0.000 1.060 5 T CB 0.837 69.749 68.868 0.074 0.000 0.927 5 T HN 0.250 nan 8.240 nan 0.000 0.485 6 V N 5.958 125.890 119.914 0.029 0.000 2.456 6 V HA -0.033 4.087 4.120 -0.000 0.000 0.247 6 V C 1.910 178.016 176.094 0.020 0.000 1.056 6 V CA 0.196 62.508 62.300 0.021 0.000 1.203 6 V CB -0.822 31.014 31.823 0.022 0.000 1.185 6 V HN 0.663 nan 8.190 nan 0.000 0.477 7 R N 3.940 124.447 120.500 0.011 0.000 2.185 7 R HA -0.158 4.182 4.340 -0.000 0.000 0.247 7 R C 2.122 178.423 176.300 0.002 0.000 1.159 7 R CA 1.685 57.788 56.100 0.005 0.000 0.988 7 R CB -0.904 29.394 30.300 -0.003 0.000 0.871 7 R HN 0.740 nan 8.270 nan 0.000 0.458 8 G N -0.788 108.015 108.800 0.005 0.000 2.511 8 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 8 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 8 G C 1.455 176.352 174.900 -0.005 0.000 1.218 8 G CA 0.998 46.096 45.100 -0.003 0.000 0.788 8 G HN 0.461 nan 8.290 nan 0.000 0.560 9 A N 0.720 123.571 122.820 0.053 0.000 2.067 9 A HA 0.411 4.731 4.320 -0.000 0.000 0.219 9 A C 2.618 180.288 177.584 0.144 0.000 1.158 9 A CA 1.831 53.967 52.037 0.165 0.000 0.661 9 A CB -0.487 18.709 19.000 0.328 0.000 0.801 9 A HN 0.854 nan 8.150 nan 0.000 0.452 10 A N -0.503 122.356 122.820 0.065 0.000 2.209 10 A HA 0.001 4.321 4.320 -0.000 0.000 0.212 10 A C 1.710 179.300 177.584 0.011 0.000 1.158 10 A CA 1.207 53.272 52.037 0.047 0.000 0.742 10 A CB -0.235 18.787 19.000 0.037 0.000 0.790 10 A HN 0.493 nan 8.150 nan 0.000 0.472 11 K N -0.454 119.926 120.400 -0.033 0.000 2.399 11 K HA 0.115 4.435 4.320 -0.000 0.000 0.204 11 K C 0.202 176.723 176.600 -0.132 0.000 1.023 11 K CA -0.074 56.178 56.287 -0.059 0.000 1.127 11 K CB 0.512 32.984 32.500 -0.047 0.000 0.856 11 K HN 0.422 nan 8.250 nan 0.000 0.514 12 R N 0.123 120.470 120.500 -0.255 0.000 2.548 12 R HA 0.234 4.574 4.340 -0.000 0.000 0.449 12 R C -0.976 174.865 176.300 -0.765 0.000 0.928 12 R CA -0.279 55.545 56.100 -0.461 0.000 1.107 12 R CB -0.277 29.686 30.300 -0.561 0.000 1.557 12 R HN -0.109 nan 8.270 nan 0.000 0.584 13 F N 1.056 120.988 119.950 -0.031 0.000 2.596 13 F HA 0.525 5.052 4.527 -0.000 0.000 0.311 13 F C -0.160 175.658 175.800 0.030 0.000 1.116 13 F CA -1.029 56.938 58.000 -0.054 0.000 0.957 13 F CB 2.359 41.144 39.000 -0.359 0.000 1.250 13 F HN -0.205 nan 8.300 nan 0.000 0.444 14 K N 4.092 124.725 120.400 0.389 0.000 2.615 14 K HA 0.305 4.625 4.320 -0.000 0.000 0.249 14 K C -0.910 175.927 176.600 0.395 0.000 0.977 14 K CA -0.473 56.005 56.287 0.318 0.000 0.833 14 K CB 2.335 34.946 32.500 0.185 0.000 1.208 14 K HN 0.835 nan 8.250 nan 0.000 0.443 15 K N 0.994 121.625 120.400 0.384 0.000 2.202 15 K HA 0.201 4.521 4.320 -0.000 0.000 0.238 15 K C 0.511 177.154 176.600 0.073 0.000 1.070 15 K CA 0.601 57.000 56.287 0.187 0.000 0.859 15 K CB 0.503 33.058 32.500 0.093 0.000 1.140 15 K HN 0.857 nan 8.250 nan 0.000 0.515 16 T N -3.829 110.714 114.554 -0.020 0.000 2.597 16 T HA 0.317 4.667 4.350 -0.000 0.000 0.247 16 T C 0.627 175.310 174.700 -0.028 0.000 0.894 16 T CA -0.336 61.758 62.100 -0.010 0.000 1.250 16 T CB 0.604 69.465 68.868 -0.012 0.000 1.600 16 T HN 0.437 nan 8.240 nan 0.000 0.456 17 G N 0.595 109.378 108.800 -0.029 0.000 3.678 17 G HA2 0.532 4.492 3.960 -0.000 0.000 0.287 17 G HA3 0.532 4.492 3.960 -0.000 0.000 0.287 17 G C -0.203 174.670 174.900 -0.046 0.000 1.280 17 G CA -0.084 44.998 45.100 -0.030 0.000 1.118 17 G HN 0.751 nan 8.290 nan 0.000 0.563 18 K N -2.223 118.132 120.400 -0.075 0.000 2.999 18 K HA 0.377 4.697 4.320 -0.000 0.000 0.295 18 K C 1.259 177.757 176.600 -0.171 0.000 1.082 18 K CA 0.127 56.357 56.287 -0.096 0.000 0.816 18 K CB -0.383 32.073 32.500 -0.073 0.000 1.492 18 K HN 0.097 nan 8.250 nan 0.000 0.362 19 G N 0.487 109.173 108.800 -0.190 0.000 2.517 19 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.222 19 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.222 19 G C 0.733 175.323 174.900 -0.518 0.000 1.109 19 G CA 0.844 45.755 45.100 -0.315 0.000 0.746 19 G HN 0.805 nan 8.290 nan 0.000 0.576 20 G N -1.121 107.497 108.800 -0.304 0.000 2.460 20 G HA2 0.189 4.149 3.960 -0.000 0.000 0.230 20 G HA3 0.189 4.149 3.960 -0.000 0.000 0.230 20 G C 0.110 174.824 174.900 -0.309 0.000 1.248 20 G CA -0.365 44.603 45.100 -0.221 0.000 0.863 20 G HN 0.226 nan 8.290 nan 0.000 0.549 21 F N -0.074 119.933 119.950 0.095 0.000 2.767 21 F HA 0.307 4.834 4.527 0.000 0.000 0.323 21 F C 1.268 177.207 175.800 0.231 0.000 1.091 21 F CA -0.554 57.539 58.000 0.155 0.000 1.192 21 F CB 0.492 39.567 39.000 0.125 0.000 1.056 21 F HN 0.396 nan 8.300 nan 0.000 0.571 22 K N 2.167 122.764 120.400 0.328 0.000 5.269 22 K HA -0.256 4.064 4.320 -0.000 0.000 0.389 22 K C -0.231 176.499 176.600 0.217 0.000 0.851 22 K CA 0.518 56.914 56.287 0.182 0.000 1.052 22 K CB -0.740 31.826 32.500 0.110 0.000 1.961 22 K HN 0.649 nan 8.250 nan 0.000 0.344 23 H N 0.246 119.456 119.070 0.233 0.000 3.447 23 H HA 0.560 5.116 4.556 -0.000 0.000 0.179 23 H C 0.325 175.710 175.328 0.095 0.000 1.588 23 H CA -0.773 55.364 56.048 0.148 0.000 1.691 23 H CB 0.469 30.343 29.762 0.186 0.000 1.109 23 H HN 0.137 nan 8.280 nan 0.000 0.929 24 K N -0.682 119.875 120.400 0.261 0.000 2.502 24 K HA 0.323 4.643 4.320 -0.000 0.000 0.256 24 K C -0.890 175.918 176.600 0.346 0.000 1.053 24 K CA -0.753 55.657 56.287 0.205 0.000 1.002 24 K CB 1.060 33.616 32.500 0.095 0.000 1.384 24 K HN 0.719 nan 8.250 nan 0.000 0.537 25 H N 0.008 119.138 119.070 0.101 0.000 2.906 25 H HA 0.303 4.859 4.556 -0.000 0.000 0.324 25 H C -0.494 174.877 175.328 0.072 0.000 0.973 25 H CA -0.547 55.564 56.048 0.106 0.000 1.321 25 H CB 1.746 31.549 29.762 0.068 0.000 1.535 25 H HN 0.714 nan 8.280 nan 0.000 0.518 26 A N 2.668 125.542 122.820 0.089 0.000 2.407 26 A HA -0.007 4.313 4.320 -0.000 0.000 0.257 26 A C 1.037 178.675 177.584 0.091 0.000 1.131 26 A CA 0.362 52.439 52.037 0.067 0.000 0.803 26 A CB -0.013 19.004 19.000 0.028 0.000 1.083 26 A HN 1.090 nan 8.150 nan 0.000 0.512 27 N N -2.153 116.595 118.700 0.080 0.000 2.815 27 N HA -0.138 4.602 4.740 -0.000 0.000 0.248 27 N C -0.820 174.743 175.510 0.087 0.000 1.110 27 N CA 0.817 53.917 53.050 0.083 0.000 0.699 27 N CB -0.777 37.755 38.487 0.076 0.000 1.040 27 N HN 0.670 nan 8.380 nan 0.000 0.555 28 L N 0.870 122.143 121.223 0.082 0.000 2.487 28 L HA 0.306 4.646 4.340 -0.000 0.000 0.261 28 L C 0.335 177.223 176.870 0.031 0.000 1.223 28 L CA -0.185 54.691 54.840 0.061 0.000 0.883 28 L CB 0.347 42.444 42.059 0.064 0.000 1.065 28 L HN 0.409 nan 8.230 nan 0.000 0.488 29 R N -1.357 119.155 120.500 0.020 0.000 2.287 29 R HA 0.125 4.465 4.340 -0.000 0.000 0.062 29 R C -0.423 175.793 176.300 -0.140 0.000 0.545 29 R CA -0.307 55.754 56.100 -0.065 0.000 1.132 29 R CB -0.280 29.952 30.300 -0.114 0.000 0.981 29 R HN 0.494 nan 8.270 nan 0.000 0.531 30 H N 0.962 120.038 119.070 0.009 0.000 4.610 30 H HA 0.531 5.087 4.556 -0.000 0.000 0.219 30 H C 0.035 175.368 175.328 0.007 0.000 1.417 30 H CA -0.108 55.944 56.048 0.007 0.000 0.949 30 H CB 0.388 30.154 29.762 0.007 0.000 1.289 30 H HN -0.090 nan 8.280 nan 0.000 0.502 31 I N 2.854 123.548 120.570 0.208 0.000 2.752 31 I HA -0.107 4.063 4.170 -0.000 0.000 0.286 31 I C 0.013 176.177 176.117 0.078 0.000 1.180 31 I CA 0.991 62.349 61.300 0.096 0.000 1.404 31 I CB 0.182 38.215 38.000 0.057 0.000 1.389 31 I HN 0.343 nan 8.210 nan 0.000 0.549 32 L N 4.608 125.863 121.223 0.054 0.000 3.259 32 L HA 0.046 4.386 4.340 -0.000 0.000 0.292 32 L C 1.857 178.745 176.870 0.031 0.000 1.219 32 L CA 0.101 54.966 54.840 0.042 0.000 1.035 32 L CB 0.542 42.622 42.059 0.035 0.000 1.424 32 L HN 0.727 nan 8.230 nan 0.000 0.603 33 T N 0.946 115.517 114.554 0.029 0.000 2.737 33 T HA -0.177 4.173 4.350 -0.000 0.000 0.265 33 T C 1.764 176.475 174.700 0.020 0.000 1.038 33 T CA 2.051 64.164 62.100 0.022 0.000 1.144 33 T CB 0.131 69.011 68.868 0.020 0.000 0.866 33 T HN 0.466 nan 8.240 nan 0.000 0.434 34 K N 0.319 120.732 120.400 0.020 0.000 2.418 34 K HA 0.118 4.438 4.320 -0.000 0.000 0.195 34 K C 0.522 177.134 176.600 0.020 0.000 1.035 34 K CA 0.173 56.471 56.287 0.018 0.000 1.003 34 K CB 0.152 32.661 32.500 0.015 0.000 0.793 34 K HN 0.128 nan 8.250 nan 0.000 0.494 35 K N 1.848 122.263 120.400 0.025 0.000 2.350 35 K HA 0.203 4.523 4.320 -0.000 0.000 0.279 35 K C 0.005 176.621 176.600 0.027 0.000 1.027 35 K CA 0.018 56.322 56.287 0.028 0.000 0.969 35 K CB 1.076 33.597 32.500 0.035 0.000 0.954 35 K HN 0.218 nan 8.250 nan 0.000 0.474 36 A N 2.052 124.889 122.820 0.028 0.000 2.425 36 A HA 0.100 4.420 4.320 -0.000 0.000 0.249 36 A C 1.561 179.165 177.584 0.033 0.000 1.084 36 A CA 0.000 52.054 52.037 0.028 0.000 0.781 36 A CB 0.030 19.047 19.000 0.029 0.000 1.019 36 A HN 0.819 nan 8.150 nan 0.000 0.490 37 T N 0.444 115.015 114.554 0.028 0.000 2.720 37 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 37 T C 1.737 176.461 174.700 0.039 0.000 1.037 37 T CA 1.702 63.818 62.100 0.026 0.000 1.144 37 T CB -0.319 68.559 68.868 0.018 0.000 0.864 37 T HN 0.741 nan 8.240 nan 0.000 0.444 38 K N 1.371 121.804 120.400 0.056 0.000 1.991 38 K HA -0.152 4.168 4.320 -0.000 0.000 0.212 38 K C 2.704 179.393 176.600 0.149 0.000 1.049 38 K CA 1.468 57.819 56.287 0.106 0.000 0.932 38 K CB -0.353 32.202 32.500 0.091 0.000 0.717 38 K HN 0.325 nan 8.250 nan 0.000 0.441 39 R N 0.652 121.207 120.500 0.092 0.000 2.211 39 R HA -0.138 4.202 4.340 -0.000 0.000 0.240 39 R C 1.666 178.019 176.300 0.089 0.000 1.144 39 R CA 1.741 57.889 56.100 0.080 0.000 0.992 39 R CB 0.111 30.440 30.300 0.049 0.000 0.869 39 R HN 0.242 nan 8.270 nan 0.000 0.462 40 K N -0.949 119.493 120.400 0.070 0.000 2.276 40 K HA 0.047 4.367 4.320 -0.000 0.000 0.198 40 K C 1.985 178.598 176.600 0.022 0.000 1.052 40 K CA -0.113 56.201 56.287 0.046 0.000 0.984 40 K CB 0.049 32.568 32.500 0.031 0.000 0.836 40 K HN -0.042 nan 8.250 nan 0.000 0.490 41 R N 1.154 121.663 120.500 0.014 0.000 2.189 41 R HA -0.106 4.234 4.340 -0.000 0.000 0.223 41 R C 0.908 177.132 176.300 -0.127 0.000 1.092 41 R CA 1.621 57.685 56.100 -0.060 0.000 0.989 41 R CB -0.143 30.108 30.300 -0.081 0.000 0.876 41 R HN 0.354 nan 8.270 nan 0.000 0.457 42 H N -1.146 117.898 119.070 -0.043 0.000 2.525 42 H HA 0.073 4.629 4.556 -0.000 0.000 0.275 42 H C 0.817 176.065 175.328 -0.132 0.000 0.984 42 H CA 0.510 56.520 56.048 -0.064 0.000 1.264 42 H CB 0.445 30.188 29.762 -0.032 0.000 1.432 42 H HN -0.005 nan 8.280 nan 0.000 0.549 43 L N 0.233 121.449 121.223 -0.012 0.000 2.629 43 L HA 0.126 4.466 4.340 -0.000 0.000 0.230 43 L C 1.712 178.474 176.870 -0.180 0.000 1.151 43 L CA 0.827 55.588 54.840 -0.133 0.000 0.924 43 L CB -0.178 41.900 42.059 0.031 0.000 1.137 43 L HN 0.139 nan 8.230 nan 0.000 0.457 44 R N -0.083 120.331 120.500 -0.144 0.000 2.087 44 R HA 0.140 4.480 4.340 -0.000 0.000 0.216 44 R C -1.199 175.017 176.300 -0.139 0.000 1.114 44 R CA -0.038 55.994 56.100 -0.112 0.000 1.002 44 R CB -0.919 29.334 30.300 -0.077 0.000 0.903 44 R HN 0.268 nan 8.270 nan 0.000 0.445 45 P HA -0.004 nan 4.420 nan 0.000 0.268 45 P C -1.364 175.823 177.300 -0.189 0.000 1.208 45 P CA 0.414 63.432 63.100 -0.137 0.000 0.777 45 P CB 0.565 32.196 31.700 -0.115 0.000 0.875 46 K N 0.488 120.830 120.400 -0.097 0.000 2.450 46 K HA 0.754 5.074 4.320 -0.000 0.000 0.257 46 K C -0.496 176.068 176.600 -0.060 0.000 0.953 46 K CA -0.809 55.444 56.287 -0.057 0.000 0.844 46 K CB 1.752 34.238 32.500 -0.023 0.000 1.103 46 K HN 0.426 nan 8.250 nan 0.000 0.429 47 A N 3.778 126.564 122.820 -0.057 0.000 2.326 47 A HA 0.799 5.119 4.320 -0.000 0.000 0.303 47 A C 0.082 177.527 177.584 -0.232 0.000 1.164 47 A CA -0.995 51.005 52.037 -0.062 0.000 0.929 47 A CB 0.441 19.477 19.000 0.060 0.000 1.363 47 A HN 0.883 nan 8.150 nan 0.000 0.498 48 M N 0.060 119.667 119.600 0.011 0.000 2.679 48 M HA 0.630 5.110 4.480 -0.000 0.000 0.287 48 M C 0.320 176.894 176.300 0.458 0.000 1.202 48 M CA -0.564 54.877 55.300 0.234 0.000 0.911 48 M CB 0.123 32.835 32.600 0.187 0.000 1.556 48 M HN 0.879 nan 8.290 nan 0.000 0.511 49 V N 0.588 120.786 119.914 0.473 0.000 3.319 49 V HA 0.580 4.700 4.120 -0.000 0.000 0.303 49 V C -0.050 176.132 176.094 0.146 0.000 1.094 49 V CA -0.324 62.123 62.300 0.246 0.000 1.106 49 V CB 0.958 32.853 31.823 0.121 0.000 1.099 49 V HN 1.001 nan 8.190 nan 0.000 0.476 50 S N 0.675 116.425 115.700 0.083 0.000 2.718 50 S HA 0.516 4.986 4.470 -0.000 0.000 0.294 50 S C 0.109 174.725 174.600 0.027 0.000 1.157 50 S CA -0.216 58.017 58.200 0.055 0.000 1.121 50 S CB 1.101 64.335 63.200 0.056 0.000 1.015 50 S HN 1.135 nan 8.310 nan 0.000 0.479 51 K N 2.985 123.395 120.400 0.017 0.000 8.787 51 K HA -0.350 3.970 4.320 -0.000 0.000 0.492 51 K C 1.849 178.450 176.600 0.002 0.000 0.556 51 K CA 2.679 58.968 56.287 0.004 0.000 1.619 51 K CB -1.779 30.723 32.500 0.003 0.000 0.889 51 K HN 0.827 nan 8.250 nan 0.000 1.052 52 G N -0.093 108.709 108.800 0.002 0.000 2.574 52 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.220 52 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.220 52 G C 1.097 175.993 174.900 -0.007 0.000 1.173 52 G CA 1.812 46.910 45.100 -0.002 0.000 0.772 52 G HN 0.630 nan 8.290 nan 0.000 0.585 53 D N 0.020 120.415 120.400 -0.007 0.000 2.194 53 D HA -0.030 4.610 4.640 -0.000 0.000 0.204 53 D C 2.415 178.699 176.300 -0.027 0.000 0.964 53 D CA 0.404 54.390 54.000 -0.023 0.000 0.846 53 D CB -0.383 40.399 40.800 -0.029 0.000 0.962 53 D HN 0.241 nan 8.370 nan 0.000 0.490 54 L N 1.730 122.952 121.223 -0.001 0.000 1.976 54 L HA -0.178 4.162 4.340 -0.000 0.000 0.223 54 L C 2.257 179.139 176.870 0.020 0.000 1.081 54 L CA 2.514 57.367 54.840 0.023 0.000 0.784 54 L CB -1.159 40.904 42.059 0.007 0.000 0.896 54 L HN 0.112 nan 8.230 nan 0.000 0.438 55 G N -1.249 107.552 108.800 0.002 0.000 2.516 55 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.221 55 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.221 55 G C 1.351 176.246 174.900 -0.008 0.000 1.107 55 G CA 1.098 46.198 45.100 -0.000 0.000 0.747 55 G HN 0.373 nan 8.290 nan 0.000 0.567 56 L N 0.151 121.358 121.223 -0.027 0.000 2.013 56 L HA 0.097 4.437 4.340 -0.000 0.000 0.204 56 L C 3.050 179.875 176.870 -0.075 0.000 1.081 56 L CA 0.735 55.548 54.840 -0.045 0.000 0.751 56 L CB -1.185 40.842 42.059 -0.053 0.000 0.901 56 L HN 0.049 nan 8.230 nan 0.000 0.440 57 V N 0.255 120.075 119.914 -0.156 0.000 2.439 57 V HA -0.315 3.805 4.120 -0.000 0.000 0.253 57 V C 2.406 178.404 176.094 -0.161 0.000 1.074 57 V CA 1.680 63.792 62.300 -0.313 0.000 1.076 57 V CB -0.582 30.782 31.823 -0.765 0.000 0.664 57 V HN 0.377 nan 8.190 nan 0.000 0.461 58 I N 0.138 120.728 120.570 0.033 0.000 2.567 58 I HA -0.192 3.978 4.170 -0.000 0.000 0.257 58 I C 2.350 178.492 176.117 0.042 0.000 1.184 58 I CA 1.341 62.716 61.300 0.124 0.000 1.451 58 I CB -0.432 37.638 38.000 0.117 0.000 1.089 58 I HN 0.342 nan 8.210 nan 0.000 0.441 59 A N -0.710 122.111 122.820 0.001 0.000 2.115 59 A HA -0.046 4.274 4.320 -0.000 0.000 0.211 59 A C 2.340 179.920 177.584 -0.006 0.000 1.169 59 A CA 0.219 52.256 52.037 -0.001 0.000 0.787 59 A CB -0.658 18.340 19.000 -0.004 0.000 0.858 59 A HN 0.434 nan 8.150 nan 0.000 0.474 60 C N -0.550 118.728 119.300 -0.036 0.000 2.413 60 C HA -0.029 4.431 4.460 -0.000 0.000 0.277 60 C C 0.961 175.946 174.990 -0.008 0.000 1.228 60 C CA 1.233 60.229 59.018 -0.036 0.000 1.731 60 C CB -1.127 26.560 27.740 -0.089 0.000 2.042 60 C HN 0.644 nan 8.230 nan 0.000 0.468 61 L N -2.571 118.640 121.223 -0.019 0.000 2.556 61 L HA 0.432 4.772 4.340 -0.000 0.000 0.243 61 L C -2.123 174.793 176.870 0.076 0.000 1.331 61 L CA -1.391 53.468 54.840 0.033 0.000 0.927 61 L CB -0.541 41.514 42.059 -0.007 0.000 1.219 61 L HN -0.115 nan 8.230 nan 0.000 0.490 62 P HA -0.148 nan 4.420 nan 0.000 0.215 62 P C 1.086 178.373 177.300 -0.022 0.000 1.153 62 P CA 1.602 64.710 63.100 0.015 0.000 0.853 62 P CB 0.109 31.799 31.700 -0.016 0.000 0.788 63 Y N 0.061 120.382 120.300 0.034 0.000 2.138 63 Y HA 0.096 4.646 4.550 -0.000 0.000 0.286 63 Y C 1.976 177.906 175.900 0.051 0.000 1.115 63 Y CA 0.823 58.945 58.100 0.036 0.000 1.105 63 Y CB -1.295 37.180 38.460 0.026 0.000 1.004 63 Y HN -0.150 nan 8.280 nan 0.000 0.494 64 A N 0.000 122.958 122.820 0.230 0.000 2.254 64 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 64 A CA 0.000 52.134 52.037 0.162 0.000 0.836 64 A CB 0.000 19.070 19.000 0.116 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486