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 3orb_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 1.010 121.449 120.400 0.064 0.000 2.550 2 K HA 0.110 4.430 4.320 0.000 0.000 0.280 2 K C 0.297 176.978 176.600 0.134 0.000 0.987 2 K CA 0.155 56.512 56.287 0.118 0.000 1.048 2 K CB 0.157 32.704 32.500 0.078 0.000 0.879 2 K HN 0.310 nan 8.250 nan 0.000 0.491 3 I N 3.595 124.282 120.570 0.195 0.000 2.668 3 I HA -0.084 4.086 4.170 0.000 0.000 0.285 3 I C 0.708 176.953 176.117 0.214 0.000 1.168 3 I CA 0.474 61.869 61.300 0.159 0.000 1.424 3 I CB 0.243 38.305 38.000 0.104 0.000 1.377 3 I HN 0.315 nan 8.210 nan 0.000 0.560 4 K N 4.547 125.018 120.400 0.118 0.000 2.276 4 K HA 0.188 4.508 4.320 0.000 0.000 0.283 4 K C 0.229 176.894 176.600 0.108 0.000 1.044 4 K CA -0.345 55.999 56.287 0.095 0.000 0.944 4 K CB 1.042 33.572 32.500 0.050 0.000 1.012 4 K HN 0.631 nan 8.250 nan 0.000 0.472 5 T N 0.060 114.687 114.554 0.122 0.000 2.899 5 T HA 0.111 4.461 4.350 0.000 0.000 0.295 5 T C 0.168 174.908 174.700 0.066 0.000 1.033 5 T CA -0.838 61.331 62.100 0.116 0.000 1.084 5 T CB 0.621 69.575 68.868 0.143 0.000 0.979 5 T HN 0.174 nan 8.240 nan 0.000 0.532 6 V N 7.045 126.991 119.914 0.054 0.000 2.341 6 V HA 0.163 4.283 4.120 0.000 0.000 0.248 6 V C 1.738 177.860 176.094 0.048 0.000 1.107 6 V CA -0.552 61.771 62.300 0.039 0.000 1.069 6 V CB -0.199 31.639 31.823 0.025 0.000 1.177 6 V HN 0.790 nan 8.190 nan 0.000 0.492 7 R N 3.829 124.353 120.500 0.040 0.000 2.159 7 R HA -0.113 4.227 4.340 0.000 0.000 0.237 7 R C 2.252 178.578 176.300 0.042 0.000 1.131 7 R CA 1.342 57.466 56.100 0.040 0.000 0.982 7 R CB -1.000 29.315 30.300 0.026 0.000 0.868 7 R HN 0.757 nan 8.270 nan 0.000 0.453 8 G N 0.152 108.975 108.800 0.039 0.000 2.402 8 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 8 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 8 G C 1.532 176.471 174.900 0.064 0.000 1.162 8 G CA 0.834 45.956 45.100 0.037 0.000 0.777 8 G HN 0.430 nan 8.290 nan 0.000 0.539 9 A N 0.936 123.818 122.820 0.103 0.000 2.015 9 A HA 0.389 4.709 4.320 0.000 0.000 0.219 9 A C 2.613 180.348 177.584 0.251 0.000 1.163 9 A CA 1.841 54.010 52.037 0.220 0.000 0.646 9 A CB -0.467 18.630 19.000 0.161 0.000 0.806 9 A HN 0.749 nan 8.150 nan 0.000 0.448 10 A N -0.528 122.381 122.820 0.148 0.000 2.209 10 A HA 0.039 4.359 4.320 0.000 0.000 0.212 10 A C 1.679 179.323 177.584 0.098 0.000 1.158 10 A CA 1.087 53.209 52.037 0.141 0.000 0.742 10 A CB -0.245 18.819 19.000 0.107 0.000 0.790 10 A HN 0.515 nan 8.150 nan 0.000 0.472 11 K N -1.119 119.315 120.400 0.056 0.000 2.372 11 K HA 0.231 4.551 4.320 0.000 0.000 0.200 11 K C 1.143 177.715 176.600 -0.047 0.000 1.022 11 K CA 0.021 56.315 56.287 0.011 0.000 1.125 11 K CB 0.454 32.955 32.500 0.001 0.000 0.855 11 K HN 0.302 nan 8.250 nan 0.000 0.524 12 R N -0.696 119.748 120.500 -0.094 0.000 2.513 12 R HA 0.232 4.572 4.340 0.000 0.000 0.245 12 R C -0.552 175.375 176.300 -0.622 0.000 0.908 12 R CA 0.048 55.918 56.100 -0.384 0.000 1.023 12 R CB 0.746 30.717 30.300 -0.549 0.000 1.338 12 R HN -0.066 nan 8.270 nan 0.000 0.575 13 F N 0.242 120.239 119.950 0.079 0.000 2.588 13 F HA 0.488 5.015 4.527 -0.000 0.000 0.314 13 F C -0.226 175.703 175.800 0.215 0.000 1.069 13 F CA -1.006 57.087 58.000 0.154 0.000 0.931 13 F CB 1.747 40.792 39.000 0.075 0.000 1.260 13 F HN -0.452 nan 8.300 nan 0.000 0.465 14 K N 2.787 123.472 120.400 0.473 0.000 2.687 14 K HA 0.224 4.544 4.320 0.000 0.000 0.249 14 K C -1.079 175.617 176.600 0.161 0.000 0.994 14 K CA -0.716 55.742 56.287 0.284 0.000 0.913 14 K CB 1.672 34.259 32.500 0.145 0.000 1.202 14 K HN 0.694 nan 8.250 nan 0.000 0.460 15 K N 2.142 122.545 120.400 0.004 0.000 2.550 15 K HA -0.044 4.276 4.320 0.000 0.000 0.280 15 K C 0.362 176.808 176.600 -0.256 0.000 0.987 15 K CA 0.729 56.729 56.287 -0.478 0.000 1.048 15 K CB 0.418 32.691 32.500 -0.379 0.000 0.879 15 K HN 0.720 nan 8.250 nan 0.000 0.491 16 T N 0.562 114.940 114.554 -0.293 0.000 2.864 16 T HA 0.455 4.805 4.350 0.000 0.000 0.276 16 T C 1.444 176.069 174.700 -0.126 0.000 1.006 16 T CA -0.293 61.720 62.100 -0.145 0.000 0.970 16 T CB 0.856 69.667 68.868 -0.095 0.000 1.420 16 T HN 0.469 nan 8.240 nan 0.000 0.601 17 G N 0.758 109.511 108.800 -0.078 0.000 2.777 17 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 17 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 17 G C 1.000 175.859 174.900 -0.068 0.000 1.295 17 G CA 0.812 45.876 45.100 -0.059 0.000 0.800 17 G HN 0.795 nan 8.290 nan 0.000 0.637 18 K N 1.047 121.409 120.400 -0.064 0.000 2.627 18 K HA 0.350 4.670 4.320 0.000 0.000 0.212 18 K C 1.111 177.659 176.600 -0.086 0.000 1.041 18 K CA 0.379 56.631 56.287 -0.059 0.000 1.205 18 K CB 0.026 32.503 32.500 -0.038 0.000 0.936 18 K HN 0.557 nan 8.250 nan 0.000 0.489 19 G N 0.874 109.588 108.800 -0.143 0.000 2.149 19 G HA2 -0.237 3.723 3.960 0.000 0.000 0.235 19 G HA3 -0.237 3.723 3.960 0.000 0.000 0.235 19 G C 0.413 175.133 174.900 -0.300 0.000 1.018 19 G CA -0.180 44.787 45.100 -0.221 0.000 0.728 19 G HN 0.538 nan 8.290 nan 0.000 0.508 20 G N -1.446 107.193 108.800 -0.269 0.000 2.582 20 G HA2 0.673 4.633 3.960 0.000 0.000 0.232 20 G HA3 0.673 4.633 3.960 0.000 0.000 0.232 20 G C 0.507 175.162 174.900 -0.408 0.000 1.458 20 G CA 0.007 45.009 45.100 -0.164 0.000 1.062 20 G HN 0.301 nan 8.290 nan 0.000 0.566 21 F N -0.669 119.322 119.950 0.068 0.000 2.570 21 F HA 0.294 4.821 4.527 0.000 0.000 0.290 21 F C 0.519 176.423 175.800 0.173 0.000 0.910 21 F CA 0.585 58.660 58.000 0.126 0.000 1.119 21 F CB 0.491 39.565 39.000 0.124 0.000 0.922 21 F HN 0.481 nan 8.300 nan 0.000 0.703 22 K N 1.788 122.379 120.400 0.318 0.000 7.314 22 K HA -0.233 4.087 4.320 0.000 0.000 0.694 22 K C -1.573 175.162 176.600 0.225 0.000 2.568 22 K CA 1.029 57.412 56.287 0.160 0.000 1.889 22 K CB -1.546 30.994 32.500 0.066 0.000 2.060 22 K HN 0.656 nan 8.250 nan 0.000 0.284 23 H N 0.951 120.029 119.070 0.013 0.000 2.960 23 H HA 0.602 5.158 4.556 0.000 0.000 0.323 23 H C -1.472 173.745 175.328 -0.185 0.000 1.326 23 H CA -1.109 54.861 56.048 -0.130 0.000 1.124 23 H CB 1.189 30.841 29.762 -0.185 0.000 1.853 23 H HN 0.676 nan 8.280 nan 0.000 0.536 24 K N 0.845 121.173 120.400 -0.120 0.000 2.143 24 K HA 0.187 4.507 4.320 0.000 0.000 0.272 24 K C -0.624 175.947 176.600 -0.049 0.000 1.001 24 K CA -0.701 55.510 56.287 -0.127 0.000 0.915 24 K CB 0.532 33.004 32.500 -0.046 0.000 1.047 24 K HN 0.655 nan 8.250 nan 0.000 0.458 25 H N 1.039 120.112 119.070 0.005 0.000 2.815 25 H HA 0.087 4.643 4.556 0.000 0.000 0.350 25 H C -0.131 175.241 175.328 0.073 0.000 1.080 25 H CA 0.159 56.252 56.048 0.074 0.000 1.433 25 H CB 1.281 31.067 29.762 0.040 0.000 1.432 25 H HN 0.685 nan 8.280 nan 0.000 0.592 26 A N 2.418 125.371 122.820 0.222 0.000 2.316 26 A HA 0.306 4.626 4.320 0.000 0.000 0.284 26 A C 0.708 178.359 177.584 0.111 0.000 1.115 26 A CA -0.103 52.007 52.037 0.123 0.000 0.812 26 A CB 0.146 19.199 19.000 0.088 0.000 1.064 26 A HN 1.057 nan 8.150 nan 0.000 0.489 27 N N -1.809 116.939 118.700 0.079 0.000 2.974 27 N HA -0.145 4.595 4.740 0.000 0.000 0.191 27 N C -0.510 175.041 175.510 0.068 0.000 0.960 27 N CA 0.630 53.722 53.050 0.070 0.000 1.054 27 N CB -0.867 37.657 38.487 0.062 0.000 1.002 27 N HN 0.487 nan 8.380 nan 0.000 0.549 28 L N 0.898 122.163 121.223 0.071 0.000 2.999 28 L HA 0.430 4.770 4.340 0.000 0.000 0.263 28 L C 0.753 177.662 176.870 0.065 0.000 1.320 28 L CA 0.195 55.071 54.840 0.060 0.000 0.913 28 L CB 0.386 42.479 42.059 0.056 0.000 1.296 28 L HN 0.094 nan 8.230 nan 0.000 0.546 29 R N -0.676 119.879 120.500 0.091 0.000 2.487 29 R HA 0.333 4.673 4.340 0.000 0.000 0.272 29 R C -0.262 176.153 176.300 0.192 0.000 0.928 29 R CA -0.028 56.134 56.100 0.103 0.000 1.077 29 R CB 0.260 30.599 30.300 0.065 0.000 1.265 29 R HN 0.541 nan 8.270 nan 0.000 0.537 30 H N -1.437 117.637 119.070 0.007 0.000 2.888 30 H HA -0.061 4.495 4.556 0.000 0.000 0.244 30 H C -1.255 174.075 175.328 0.005 0.000 1.398 30 H CA -0.395 55.656 56.048 0.005 0.000 1.212 30 H CB 0.091 29.856 29.762 0.006 0.000 1.791 30 H HN -0.047 nan 8.280 nan 0.000 0.424 31 I N 2.815 123.108 120.570 -0.461 0.000 2.731 31 I HA -0.250 3.920 4.170 0.000 0.000 0.128 31 I C -0.107 175.967 176.117 -0.071 0.000 0.883 31 I CA 1.129 62.291 61.300 -0.230 0.000 2.781 31 I CB -0.941 36.957 38.000 -0.170 0.000 0.553 31 I HN 0.445 nan 8.210 nan 0.000 0.352 32 L N 4.122 125.306 121.223 -0.065 0.000 2.642 32 L HA 0.061 4.401 4.340 0.000 0.000 0.233 32 L C 1.947 178.799 176.870 -0.030 0.000 1.077 32 L CA 0.715 55.538 54.840 -0.028 0.000 0.879 32 L CB -0.202 41.846 42.059 -0.018 0.000 1.151 32 L HN 0.710 nan 8.230 nan 0.000 0.495 33 T N 0.749 115.279 114.554 -0.041 0.000 2.867 33 T HA -0.177 4.173 4.350 0.000 0.000 0.268 33 T C 1.745 176.429 174.700 -0.027 0.000 1.057 33 T CA 1.516 63.597 62.100 -0.033 0.000 1.136 33 T CB 0.033 68.879 68.868 -0.037 0.000 0.874 33 T HN 0.372 nan 8.240 nan 0.000 0.466 34 K N 0.391 120.775 120.400 -0.027 0.000 2.444 34 K HA 0.115 4.435 4.320 0.000 0.000 0.193 34 K C 0.189 176.779 176.600 -0.016 0.000 1.024 34 K CA 0.049 56.324 56.287 -0.020 0.000 1.077 34 K CB 0.185 32.674 32.500 -0.018 0.000 0.833 34 K HN 0.208 nan 8.250 nan 0.000 0.517 35 K N 1.633 122.023 120.400 -0.017 0.000 2.172 35 K HA 0.349 4.669 4.320 0.000 0.000 0.276 35 K C -0.336 176.251 176.600 -0.022 0.000 1.013 35 K CA -0.547 55.731 56.287 -0.015 0.000 0.913 35 K CB 1.628 34.122 32.500 -0.010 0.000 1.055 35 K HN 0.136 nan 8.250 nan 0.000 0.461 36 A N 2.233 125.038 122.820 -0.025 0.000 2.483 36 A HA 0.022 4.342 4.320 0.000 0.000 0.238 36 A C 1.140 178.695 177.584 -0.048 0.000 1.070 36 A CA -0.060 51.957 52.037 -0.035 0.000 0.770 36 A CB 0.031 19.010 19.000 -0.036 0.000 1.008 36 A HN 0.836 nan 8.150 nan 0.000 0.497 37 T N 1.478 116.001 114.554 -0.052 0.000 2.720 37 T HA -0.197 4.153 4.350 0.000 0.000 0.268 37 T C 1.928 176.565 174.700 -0.104 0.000 1.037 37 T CA 1.857 63.919 62.100 -0.063 0.000 1.144 37 T CB -0.268 68.567 68.868 -0.055 0.000 0.864 37 T HN 0.778 nan 8.240 nan 0.000 0.444 38 K N 1.180 121.503 120.400 -0.128 0.000 2.000 38 K HA -0.251 4.069 4.320 0.000 0.000 0.218 38 K C 2.494 178.937 176.600 -0.261 0.000 1.053 38 K CA 1.888 58.039 56.287 -0.227 0.000 0.946 38 K CB -0.218 32.181 32.500 -0.169 0.000 0.723 38 K HN 0.190 nan 8.250 nan 0.000 0.446 39 R N 0.768 121.188 120.500 -0.133 0.000 2.113 39 R HA -0.204 4.136 4.340 0.000 0.000 0.244 39 R C 2.062 178.321 176.300 -0.068 0.000 1.142 39 R CA 2.329 58.383 56.100 -0.076 0.000 0.953 39 R CB -0.102 30.177 30.300 -0.036 0.000 0.860 39 R HN 0.210 nan 8.270 nan 0.000 0.438 40 K N -0.197 120.164 120.400 -0.065 0.000 2.097 40 K HA -0.144 4.176 4.320 0.000 0.000 0.205 40 K C 2.274 178.851 176.600 -0.039 0.000 1.050 40 K CA 1.381 57.645 56.287 -0.038 0.000 0.938 40 K CB -0.203 32.281 32.500 -0.027 0.000 0.718 40 K HN 0.179 nan 8.250 nan 0.000 0.442 41 R N 0.730 121.179 120.500 -0.085 0.000 2.127 41 R HA -0.166 4.174 4.340 0.000 0.000 0.238 41 R C 1.226 177.536 176.300 0.016 0.000 1.134 41 R CA 1.634 57.690 56.100 -0.073 0.000 0.975 41 R CB -0.146 30.058 30.300 -0.160 0.000 0.865 41 R HN 0.449 nan 8.270 nan 0.000 0.447 42 H N -1.055 117.982 119.070 -0.055 0.000 2.539 42 H HA 0.087 4.643 4.556 0.000 0.000 0.267 42 H C 1.246 176.470 175.328 -0.173 0.000 0.982 42 H CA 0.026 56.022 56.048 -0.088 0.000 1.146 42 H CB 0.462 30.169 29.762 -0.093 0.000 1.382 42 H HN 0.191 nan 8.280 nan 0.000 0.577 43 L N -0.806 120.405 121.223 -0.020 0.000 2.575 43 L HA 0.099 4.439 4.340 0.000 0.000 0.228 43 L C 2.331 179.263 176.870 0.102 0.000 1.075 43 L CA 0.122 54.908 54.840 -0.090 0.000 0.867 43 L CB 0.129 42.166 42.059 -0.036 0.000 1.097 43 L HN 0.077 nan 8.230 nan 0.000 0.485 44 R N 0.700 121.246 120.500 0.076 0.000 2.094 44 R HA -0.095 4.245 4.340 0.000 0.000 0.239 44 R C -1.191 175.167 176.300 0.096 0.000 1.137 44 R CA 1.022 57.167 56.100 0.076 0.000 0.943 44 R CB -1.586 28.743 30.300 0.048 0.000 0.850 44 R HN 0.278 nan 8.270 nan 0.000 0.433 45 P HA 0.025 nan 4.420 nan 0.000 0.271 45 P C -0.534 176.815 177.300 0.082 0.000 1.233 45 P CA 0.296 63.447 63.100 0.086 0.000 0.789 45 P CB 0.560 32.309 31.700 0.082 0.000 0.951 46 K N 0.127 120.515 120.400 -0.019 0.000 2.273 46 K HA 0.674 4.994 4.320 0.000 0.000 0.240 46 K C 0.082 176.537 176.600 -0.240 0.000 1.056 46 K CA -0.385 55.809 56.287 -0.156 0.000 0.910 46 K CB 0.303 32.732 32.500 -0.118 0.000 1.196 46 K HN 0.689 nan 8.250 nan 0.000 0.509 47 A N 0.629 123.182 122.820 -0.445 0.000 2.594 47 A HA 0.457 4.777 4.320 0.000 0.000 0.296 47 A C -0.867 176.546 177.584 -0.285 0.000 1.061 47 A CA -0.844 50.944 52.037 -0.416 0.000 0.689 47 A CB 1.090 19.654 19.000 -0.727 0.000 1.280 47 A HN 0.472 nan 8.150 nan 0.000 0.406 48 M N 2.055 121.639 119.600 -0.027 0.000 2.235 48 M HA 0.319 4.799 4.480 0.000 0.000 0.351 48 M C 0.526 176.986 176.300 0.266 0.000 1.178 48 M CA -0.390 54.989 55.300 0.132 0.000 1.143 48 M CB 0.992 33.648 32.600 0.094 0.000 1.530 48 M HN 0.828 nan 8.290 nan 0.000 0.461 49 V N 3.322 123.450 119.914 0.356 0.000 2.775 49 V HA 0.311 4.431 4.120 0.000 0.000 0.299 49 V C 0.535 176.715 176.094 0.144 0.000 1.062 49 V CA -0.256 62.203 62.300 0.265 0.000 1.063 49 V CB 1.179 33.107 31.823 0.176 0.000 0.994 49 V HN 1.065 nan 8.190 nan 0.000 0.483 50 S N 5.126 120.883 115.700 0.095 0.000 2.640 50 S HA 0.373 4.843 4.470 0.000 0.000 0.262 50 S C 0.731 175.352 174.600 0.036 0.000 1.232 50 S CA -0.325 57.914 58.200 0.065 0.000 0.988 50 S CB 0.523 63.756 63.200 0.054 0.000 1.034 50 S HN 0.781 nan 8.310 nan 0.000 0.569 51 K N 0.794 121.210 120.400 0.027 0.000 2.167 51 K HA 0.209 4.529 4.320 0.000 0.000 0.203 51 K C 2.183 178.781 176.600 -0.003 0.000 1.052 51 K CA 1.267 57.563 56.287 0.015 0.000 0.956 51 K CB -1.216 31.294 32.500 0.016 0.000 0.735 51 K HN 0.752 nan 8.250 nan 0.000 0.451 52 G N 0.910 109.706 108.800 -0.006 0.000 2.432 52 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 52 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 52 G C 0.921 175.796 174.900 -0.041 0.000 1.135 52 G CA 0.953 46.041 45.100 -0.019 0.000 0.767 52 G HN 0.241 nan 8.290 nan 0.000 0.550 53 D N -0.049 120.320 120.400 -0.052 0.000 2.240 53 D HA 0.011 4.651 4.640 0.000 0.000 0.206 53 D C 2.369 178.577 176.300 -0.153 0.000 0.963 53 D CA -0.118 53.822 54.000 -0.101 0.000 0.863 53 D CB -0.291 40.447 40.800 -0.103 0.000 0.973 53 D HN 0.110 nan 8.370 nan 0.000 0.501 54 L N 1.729 122.890 121.223 -0.104 0.000 2.123 54 L HA -0.182 4.158 4.340 0.000 0.000 0.217 54 L C 2.179 178.970 176.870 -0.130 0.000 1.081 54 L CA 1.920 56.700 54.840 -0.100 0.000 0.772 54 L CB -1.052 41.013 42.059 0.009 0.000 0.890 54 L HN 0.084 nan 8.230 nan 0.000 0.437 55 G N -0.835 107.906 108.800 -0.098 0.000 2.552 55 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 55 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 55 G C 1.450 176.269 174.900 -0.136 0.000 1.240 55 G CA 0.957 46.003 45.100 -0.090 0.000 0.796 55 G HN 0.314 nan 8.290 nan 0.000 0.568 56 L N 0.593 121.725 121.223 -0.151 0.000 1.997 56 L HA -0.157 4.183 4.340 0.000 0.000 0.216 56 L C 3.191 179.907 176.870 -0.257 0.000 1.074 56 L CA 1.407 56.144 54.840 -0.171 0.000 0.763 56 L CB -1.705 40.258 42.059 -0.161 0.000 0.890 56 L HN 0.123 nan 8.230 nan 0.000 0.434 57 V N 0.455 120.120 119.914 -0.416 0.000 2.282 57 V HA -0.304 3.816 4.120 0.000 0.000 0.249 57 V C 2.604 178.392 176.094 -0.510 0.000 1.057 57 V CA 1.906 63.802 62.300 -0.673 0.000 1.032 57 V CB -0.395 30.718 31.823 -1.182 0.000 0.645 57 V HN 0.339 nan 8.190 nan 0.000 0.447 58 I N 0.552 120.901 120.570 -0.369 0.000 2.361 58 I HA -0.217 3.953 4.170 0.000 0.000 0.251 58 I C 2.581 178.625 176.117 -0.120 0.000 1.133 58 I CA 1.417 62.618 61.300 -0.163 0.000 1.413 58 I CB -0.734 37.239 38.000 -0.045 0.000 1.073 58 I HN 0.314 nan 8.210 nan 0.000 0.424 59 A N -0.014 122.726 122.820 -0.134 0.000 2.067 59 A HA -0.158 4.162 4.320 0.000 0.000 0.219 59 A C 2.191 179.725 177.584 -0.082 0.000 1.158 59 A CA 1.385 53.365 52.037 -0.094 0.000 0.661 59 A CB -0.742 18.205 19.000 -0.088 0.000 0.801 59 A HN 0.592 nan 8.150 nan 0.000 0.452 60 C N -1.361 117.873 119.300 -0.109 0.000 2.926 60 C HA 0.461 4.921 4.460 0.000 0.000 0.272 60 C C 0.622 175.593 174.990 -0.032 0.000 1.249 60 C CA -0.366 58.611 59.018 -0.068 0.000 1.691 60 C CB -1.197 26.492 27.740 -0.085 0.000 1.983 60 C HN 0.463 nan 8.230 nan 0.000 0.615 61 L N 1.563 122.758 121.223 -0.046 0.000 2.502 61 L HA 0.255 4.595 4.340 0.000 0.000 0.249 61 L C -1.737 175.153 176.870 0.033 0.000 1.446 61 L CA -0.944 53.916 54.840 0.034 0.000 0.887 61 L CB 0.729 42.822 42.059 0.056 0.000 1.126 61 L HN -0.076 nan 8.230 nan 0.000 0.509 62 P HA -0.122 nan 4.420 nan 0.000 0.226 62 P C 0.554 177.664 177.300 -0.317 0.000 1.153 62 P CA 1.276 64.252 63.100 -0.206 0.000 0.777 62 P CB 0.130 31.631 31.700 -0.332 0.000 0.794 63 Y N -1.073 119.253 120.300 0.045 0.000 2.557 63 Y HA 0.467 5.017 4.550 -0.000 0.000 0.247 63 Y C 1.613 177.549 175.900 0.061 0.000 1.164 63 Y CA -0.635 57.491 58.100 0.044 0.000 1.218 63 Y CB -0.230 38.251 38.460 0.034 0.000 1.210 63 Y HN -0.091 nan 8.280 nan 0.000 0.529 64 A N 0.000 122.942 122.820 0.203 0.000 2.254 64 A HA 0.000 4.320 4.320 0.000 0.000 0.244 64 A CA 0.000 52.157 52.037 0.200 0.000 0.836 64 A CB 0.000 19.190 19.000 0.316 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486