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 2aw4_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 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.107 63.100 0.012 0.000 0.800 1 P CB 0.000 31.705 31.700 0.009 0.000 0.726 2 K N 3.416 123.825 120.400 0.016 0.000 2.240 2 K HA 0.403 4.723 4.320 -0.000 0.000 0.271 2 K C -0.143 176.465 176.600 0.014 0.000 1.018 2 K CA -0.639 55.657 56.287 0.015 0.000 0.874 2 K CB 0.719 33.231 32.500 0.019 0.000 1.098 2 K HN 0.495 nan 8.250 nan 0.000 0.458 3 I N 3.577 124.151 120.570 0.005 0.000 2.322 3 I HA 0.159 4.329 4.170 -0.000 0.000 0.292 3 I C 0.174 176.290 176.117 -0.002 0.000 1.060 3 I CA -0.867 60.432 61.300 -0.001 0.000 1.309 3 I CB -0.024 37.971 38.000 -0.008 0.000 1.415 3 I HN 0.505 nan 8.210 nan 0.000 0.492 4 K N 3.993 124.394 120.400 0.001 0.000 2.355 4 K HA 0.196 4.516 4.320 -0.000 0.000 0.270 4 K C -0.087 176.503 176.600 -0.017 0.000 1.003 4 K CA -0.237 56.050 56.287 -0.001 0.000 0.957 4 K CB 0.141 32.648 32.500 0.013 0.000 0.939 4 K HN 0.546 nan 8.250 nan 0.000 0.482 5 T N 3.219 117.758 114.554 -0.024 0.000 2.848 5 T HA 0.061 4.411 4.350 -0.000 0.000 0.283 5 T C 1.373 176.053 174.700 -0.033 0.000 0.919 5 T CA -0.497 61.586 62.100 -0.028 0.000 1.071 5 T CB -0.020 68.829 68.868 -0.032 0.000 0.912 5 T HN 0.519 nan 8.240 nan 0.000 0.570 6 V N 2.070 121.964 119.914 -0.034 0.000 2.511 6 V HA -0.277 3.843 4.120 -0.000 0.000 0.257 6 V C 2.617 178.691 176.094 -0.033 0.000 1.088 6 V CA 1.599 63.875 62.300 -0.040 0.000 1.098 6 V CB -0.943 30.852 31.823 -0.046 0.000 0.674 6 V HN 0.560 nan 8.190 nan 0.000 0.470 7 R N 2.303 122.786 120.500 -0.027 0.000 2.082 7 R HA -0.032 4.308 4.340 -0.000 0.000 0.228 7 R C 2.414 178.703 176.300 -0.018 0.000 1.140 7 R CA 2.212 58.300 56.100 -0.020 0.000 0.920 7 R CB -1.673 28.616 30.300 -0.017 0.000 0.828 7 R HN 0.392 nan 8.270 nan 0.000 0.430 8 G N -0.014 108.765 108.800 -0.035 0.000 2.562 8 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.223 8 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.223 8 G C 1.497 176.378 174.900 -0.031 0.000 1.102 8 G CA 1.456 46.521 45.100 -0.058 0.000 0.742 8 G HN 0.610 nan 8.290 nan 0.000 0.587 9 A N 1.496 124.314 122.820 -0.003 0.000 1.829 9 A HA 0.178 4.498 4.320 -0.000 0.000 0.216 9 A C 2.911 180.592 177.584 0.161 0.000 1.207 9 A CA 2.826 54.902 52.037 0.065 0.000 0.622 9 A CB -1.295 17.700 19.000 -0.008 0.000 0.846 9 A HN 1.112 nan 8.150 nan 0.000 0.447 10 A N -0.675 122.186 122.820 0.067 0.000 2.042 10 A HA -0.261 4.059 4.320 -0.000 0.000 0.222 10 A C 2.089 179.770 177.584 0.162 0.000 1.167 10 A CA 2.452 54.548 52.037 0.098 0.000 0.649 10 A CB -0.514 18.502 19.000 0.027 0.000 0.809 10 A HN 0.650 nan 8.150 nan 0.000 0.457 11 K N -0.955 119.505 120.400 0.101 0.000 1.980 11 K HA -0.051 4.269 4.320 -0.000 0.000 0.208 11 K C 1.124 177.756 176.600 0.052 0.000 1.043 11 K CA 1.451 57.776 56.287 0.064 0.000 0.938 11 K CB 0.008 32.513 32.500 0.009 0.000 0.724 11 K HN 0.384 nan 8.250 nan 0.000 0.438 12 R N 0.133 120.622 120.500 -0.018 0.000 2.590 12 R HA 0.168 4.508 4.340 -0.000 0.000 0.410 12 R C -0.633 175.567 176.300 -0.167 0.000 1.010 12 R CA -0.467 55.560 56.100 -0.121 0.000 1.155 12 R CB 0.106 30.202 30.300 -0.340 0.000 1.455 12 R HN 0.124 nan 8.270 nan 0.000 0.567 13 F N 1.258 121.166 119.950 -0.069 0.000 2.623 13 F HA 0.263 4.790 4.527 -0.000 0.000 0.383 13 F C 0.123 175.959 175.800 0.060 0.000 1.077 13 F CA -0.055 57.930 58.000 -0.025 0.000 1.268 13 F CB 0.479 39.479 39.000 0.000 0.000 1.053 13 F HN -0.211 nan 8.300 nan 0.000 0.571 14 K N 2.773 123.099 120.400 -0.123 0.000 3.727 14 K HA 0.370 4.690 4.320 -0.000 0.000 0.423 14 K C -1.680 175.013 176.600 0.155 0.000 1.036 14 K CA -1.154 55.067 56.287 -0.109 0.000 0.806 14 K CB 1.411 33.798 32.500 -0.188 0.000 1.515 14 K HN 0.739 nan 8.250 nan 0.000 0.545 15 K N 1.702 122.138 120.400 0.061 0.000 2.222 15 K HA 0.057 4.377 4.320 -0.000 0.000 0.369 15 K C -0.398 176.183 176.600 -0.032 0.000 1.625 15 K CA 0.114 56.409 56.287 0.013 0.000 1.097 15 K CB 0.321 32.859 32.500 0.064 0.000 1.406 15 K HN 0.865 nan 8.250 nan 0.000 0.474 16 T N -1.528 112.984 114.554 -0.070 0.000 2.732 16 T HA 0.062 4.412 4.350 -0.000 0.000 0.365 16 T C 1.526 176.193 174.700 -0.056 0.000 1.077 16 T CA 0.409 62.474 62.100 -0.059 0.000 1.044 16 T CB 0.209 69.034 68.868 -0.071 0.000 1.220 16 T HN 0.567 nan 8.240 nan 0.000 0.517 17 G N -0.701 108.071 108.800 -0.047 0.000 2.653 17 G HA2 0.047 4.007 3.960 -0.000 0.000 0.212 17 G HA3 0.047 4.007 3.960 -0.000 0.000 0.212 17 G C 0.564 175.432 174.900 -0.053 0.000 1.138 17 G CA 0.137 45.212 45.100 -0.041 0.000 0.782 17 G HN 0.573 nan 8.290 nan 0.000 0.535 18 K N -0.138 120.215 120.400 -0.078 0.000 2.956 18 K HA 0.294 4.614 4.320 -0.000 0.000 0.239 18 K C 0.898 177.403 176.600 -0.158 0.000 1.253 18 K CA 0.267 56.497 56.287 -0.095 0.000 0.963 18 K CB 0.629 33.081 32.500 -0.080 0.000 1.297 18 K HN 0.292 nan 8.250 nan 0.000 0.566 19 G N 1.156 109.843 108.800 -0.188 0.000 2.661 19 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.327 19 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.327 19 G C 0.647 175.230 174.900 -0.528 0.000 1.320 19 G CA 1.150 46.029 45.100 -0.369 0.000 0.997 19 G HN 1.153 nan 8.290 nan 0.000 0.543 20 G N -1.050 107.280 108.800 -0.783 0.000 2.422 20 G HA2 0.059 4.019 3.960 -0.000 0.000 0.301 20 G HA3 0.059 4.019 3.960 -0.000 0.000 0.301 20 G C 0.460 175.088 174.900 -0.452 0.000 0.981 20 G CA 0.820 45.567 45.100 -0.588 0.000 0.994 20 G HN 2.066 nan 8.290 nan 0.000 0.514 21 F N -1.126 118.822 119.950 -0.004 0.000 2.439 21 F HA 0.136 4.663 4.527 0.000 0.000 0.417 21 F C 1.027 176.836 175.800 0.016 0.000 0.957 21 F CA -0.831 57.148 58.000 -0.035 0.000 1.146 21 F CB 0.136 39.091 39.000 -0.075 0.000 0.911 21 F HN -0.007 nan 8.300 nan 0.000 0.531 22 K N 5.741 126.218 120.400 0.127 0.000 2.294 22 K HA 0.037 4.357 4.320 -0.000 0.000 0.288 22 K C 1.198 177.879 176.600 0.136 0.000 1.072 22 K CA 0.121 56.474 56.287 0.110 0.000 0.960 22 K CB -0.108 32.388 32.500 -0.008 0.000 1.043 22 K HN 0.829 nan 8.250 nan 0.000 0.455 23 H N 2.525 121.594 119.070 -0.002 0.000 3.546 23 H HA -0.205 4.351 4.556 -0.000 0.000 0.302 23 H C 0.576 175.872 175.328 -0.053 0.000 0.982 23 H CA 1.411 57.447 56.048 -0.020 0.000 0.957 23 H CB 0.177 29.940 29.762 0.002 0.000 1.721 23 H HN 0.544 nan 8.280 nan 0.000 1.052 24 K N -1.666 118.819 120.400 0.141 0.000 2.886 24 K HA 0.287 4.607 4.320 -0.000 0.000 0.291 24 K C -1.228 175.413 176.600 0.068 0.000 1.057 24 K CA -0.694 55.624 56.287 0.052 0.000 0.797 24 K CB 2.045 34.594 32.500 0.082 0.000 1.490 24 K HN 0.220 nan 8.250 nan 0.000 0.365 25 H N -0.520 118.487 119.070 -0.104 0.000 4.179 25 H HA 0.776 5.332 4.556 -0.000 0.000 0.413 25 H C -0.968 174.298 175.328 -0.105 0.000 1.368 25 H CA 0.667 56.636 56.048 -0.132 0.000 1.046 25 H CB 1.047 30.681 29.762 -0.213 0.000 0.902 25 H HN 1.164 nan 8.280 nan 0.000 0.774 26 A N 0.562 123.324 122.820 -0.097 0.000 2.439 26 A HA -0.176 4.144 4.320 -0.000 0.000 0.686 26 A C 0.395 177.917 177.584 -0.103 0.000 0.142 26 A CA 0.887 52.865 52.037 -0.098 0.000 0.040 26 A CB -1.149 17.837 19.000 -0.025 0.000 3.973 26 A HN 0.752 nan 8.150 nan 0.000 0.548 27 N N -0.214 118.433 118.700 -0.088 0.000 2.262 27 N HA 0.328 5.068 4.740 -0.000 0.000 0.145 27 N C 1.630 177.119 175.510 -0.034 0.000 1.399 27 N CA 0.718 53.728 53.050 -0.067 0.000 1.086 27 N CB -0.300 38.145 38.487 -0.070 0.000 1.203 27 N HN 0.991 nan 8.380 nan 0.000 0.365 28 L N 1.704 122.915 121.223 -0.020 0.000 2.549 28 L HA 0.064 4.404 4.340 -0.000 0.000 0.230 28 L C 0.322 177.210 176.870 0.030 0.000 1.162 28 L CA 0.244 55.087 54.840 0.004 0.000 0.834 28 L CB -1.053 41.010 42.059 0.005 0.000 0.947 28 L HN 0.190 nan 8.230 nan 0.000 0.452 29 R N -0.213 120.303 120.500 0.026 0.000 2.619 29 R HA -0.051 4.289 4.340 -0.000 0.000 0.268 29 R C 0.098 176.500 176.300 0.170 0.000 0.990 29 R CA -0.108 56.048 56.100 0.093 0.000 1.092 29 R CB -1.114 29.200 30.300 0.023 0.000 0.935 29 R HN 0.337 nan 8.270 nan 0.000 0.415 30 H N -0.784 118.298 119.070 0.019 0.000 2.936 30 H HA -0.167 4.389 4.556 -0.000 0.000 0.276 30 H C -0.018 175.318 175.328 0.013 0.000 1.216 30 H CA 1.010 57.069 56.048 0.017 0.000 1.132 30 H CB -1.852 27.923 29.762 0.021 0.000 1.303 30 H HN 0.728 nan 8.280 nan 0.000 0.370 31 I N -2.116 118.525 120.570 0.119 0.000 2.701 31 I HA 0.082 4.252 4.170 -0.000 0.000 0.293 31 I C -0.340 175.804 176.117 0.045 0.000 0.866 31 I CA -0.259 61.079 61.300 0.064 0.000 2.384 31 I CB 0.637 38.668 38.000 0.051 0.000 1.730 31 I HN -0.093 nan 8.210 nan 0.000 0.448 32 L N 2.020 123.267 121.223 0.040 0.000 2.384 32 L HA 0.446 4.786 4.340 -0.000 0.000 0.261 32 L C -0.385 176.503 176.870 0.030 0.000 1.024 32 L CA -0.154 54.703 54.840 0.028 0.000 0.899 32 L CB 0.807 42.876 42.059 0.018 0.000 1.243 32 L HN 0.330 nan 8.230 nan 0.000 0.449 33 T N -3.165 111.410 114.554 0.034 0.000 3.288 33 T HA 0.108 4.458 4.350 -0.000 0.000 0.293 33 T C 0.839 175.553 174.700 0.024 0.000 1.008 33 T CA -0.468 61.653 62.100 0.035 0.000 0.929 33 T CB 0.200 69.103 68.868 0.058 0.000 1.152 33 T HN 0.422 nan 8.240 nan 0.000 0.517 34 K N 1.753 122.163 120.400 0.017 0.000 2.417 34 K HA 0.138 4.458 4.320 -0.000 0.000 0.196 34 K C -0.185 176.421 176.600 0.009 0.000 1.023 34 K CA 0.005 56.299 56.287 0.011 0.000 1.122 34 K CB 0.183 32.688 32.500 0.008 0.000 0.850 34 K HN 0.176 nan 8.250 nan 0.000 0.521 35 K N 0.776 121.182 120.400 0.010 0.000 2.378 35 K HA 0.475 4.795 4.320 -0.000 0.000 0.252 35 K C -0.745 175.859 176.600 0.007 0.000 0.931 35 K CA -0.493 55.798 56.287 0.007 0.000 0.794 35 K CB 1.790 34.293 32.500 0.005 0.000 1.181 35 K HN 0.122 nan 8.250 nan 0.000 0.425 36 A N 1.199 124.022 122.820 0.005 0.000 2.436 36 A HA -0.151 4.169 4.320 -0.000 0.000 0.686 36 A C 0.459 178.048 177.584 0.007 0.000 0.139 36 A CA 0.712 52.751 52.037 0.004 0.000 0.026 36 A CB -1.583 17.417 19.000 -0.000 0.000 3.974 36 A HN 0.900 nan 8.150 nan 0.000 0.548 37 T N 0.729 115.288 114.554 0.007 0.000 3.272 37 T HA 0.166 4.516 4.350 -0.000 0.000 0.247 37 T C 1.681 176.388 174.700 0.012 0.000 0.990 37 T CA 0.992 63.098 62.100 0.011 0.000 1.213 37 T CB -0.385 68.489 68.868 0.010 0.000 1.124 37 T HN 0.996 nan 8.240 nan 0.000 0.401 38 K N 2.040 122.446 120.400 0.009 0.000 2.009 38 K HA 0.023 4.343 4.320 -0.000 0.000 0.210 38 K C 2.102 178.706 176.600 0.007 0.000 1.049 38 K CA 1.363 57.656 56.287 0.009 0.000 0.929 38 K CB -0.341 32.163 32.500 0.006 0.000 0.714 38 K HN 0.213 nan 8.250 nan 0.000 0.440 39 R N 0.451 120.951 120.500 0.000 0.000 2.395 39 R HA -0.032 4.308 4.340 -0.000 0.000 0.203 39 R C 0.168 176.461 176.300 -0.013 0.000 1.076 39 R CA 0.534 56.629 56.100 -0.008 0.000 1.059 39 R CB -0.272 30.020 30.300 -0.013 0.000 0.860 39 R HN 0.038 nan 8.270 nan 0.000 0.476 40 K N 1.082 121.483 120.400 0.001 0.000 2.626 40 K HA 0.187 4.507 4.320 -0.000 0.000 0.223 40 K C -1.132 175.485 176.600 0.029 0.000 0.992 40 K CA -0.669 55.623 56.287 0.007 0.000 1.024 40 K CB 0.773 33.281 32.500 0.014 0.000 1.225 40 K HN -0.196 nan 8.250 nan 0.000 0.498 41 R N 2.578 123.099 120.500 0.036 0.000 2.574 41 R HA 0.123 4.463 4.340 -0.000 0.000 0.288 41 R C 0.424 176.782 176.300 0.097 0.000 1.004 41 R CA -0.506 55.636 56.100 0.069 0.000 0.895 41 R CB 0.699 31.032 30.300 0.056 0.000 1.191 41 R HN 0.762 nan 8.270 nan 0.000 0.444 42 H N 5.305 124.398 119.070 0.037 0.000 2.457 42 H HA -0.078 4.478 4.556 -0.000 0.000 0.294 42 H C 0.749 176.120 175.328 0.071 0.000 1.064 42 H CA 1.492 57.571 56.048 0.050 0.000 1.330 42 H CB 0.537 30.326 29.762 0.044 0.000 1.395 42 H HN 0.425 nan 8.280 nan 0.000 0.541 43 L N -0.971 120.377 121.223 0.208 0.000 4.318 43 L HA -0.392 3.948 4.340 -0.000 0.000 0.053 43 L C 0.884 177.870 176.870 0.193 0.000 3.708 43 L CA 2.625 57.550 54.840 0.142 0.000 1.241 43 L CB -1.601 40.489 42.059 0.051 0.000 3.179 43 L HN 0.461 nan 8.230 nan 0.000 0.854 44 R N -1.256 119.216 120.500 -0.046 0.000 2.826 44 R HA 0.492 4.832 4.340 -0.000 0.000 0.269 44 R C -2.518 173.654 176.300 -0.214 0.000 1.031 44 R CA -0.456 55.625 56.100 -0.032 0.000 0.900 44 R CB 1.175 31.493 30.300 0.029 0.000 1.318 44 R HN 0.346 nan 8.270 nan 0.000 0.447 45 P HA 0.395 nan 4.420 nan 0.000 0.302 45 P C -1.386 175.734 177.300 -0.300 0.000 1.307 45 P CA -0.248 62.716 63.100 -0.227 0.000 0.754 45 P CB 1.103 32.750 31.700 -0.088 0.000 1.298 46 K N -2.273 117.935 120.400 -0.319 0.000 2.642 46 K HA 0.605 4.925 4.320 -0.000 0.000 0.290 46 K C -0.791 175.667 176.600 -0.238 0.000 1.006 46 K CA -0.665 55.454 56.287 -0.281 0.000 0.869 46 K CB 1.707 33.968 32.500 -0.399 0.000 1.499 46 K HN 0.477 nan 8.250 nan 0.000 0.403 47 A N 1.284 123.998 122.820 -0.177 0.000 3.888 47 A HA 0.851 5.171 4.320 -0.000 0.000 0.158 47 A C -0.503 176.902 177.584 -0.298 0.000 1.485 47 A CA -0.281 51.643 52.037 -0.187 0.000 1.261 47 A CB 0.583 19.637 19.000 0.090 0.000 1.670 47 A HN 0.648 nan 8.150 nan 0.000 0.661 48 M N -3.875 115.671 119.600 -0.090 0.000 3.604 48 M HA 0.376 4.856 4.480 -0.000 0.000 0.301 48 M C -0.483 175.827 176.300 0.015 0.000 1.414 48 M CA -0.310 54.956 55.300 -0.057 0.000 0.860 48 M CB 1.823 34.389 32.600 -0.057 0.000 1.797 48 M HN 0.300 nan 8.290 nan 0.000 0.489 49 V N -1.725 118.200 119.914 0.018 0.000 3.629 49 V HA 0.065 4.185 4.120 -0.000 0.000 0.194 49 V C 1.328 177.443 176.094 0.035 0.000 1.343 49 V CA 0.765 63.079 62.300 0.023 0.000 1.292 49 V CB 0.809 32.633 31.823 0.003 0.000 1.287 49 V HN 0.865 nan 8.190 nan 0.000 0.554 50 S N 0.592 116.307 115.700 0.024 0.000 2.419 50 S HA -0.236 4.234 4.470 -0.000 0.000 0.235 50 S C 1.738 176.364 174.600 0.043 0.000 1.019 50 S CA 2.378 60.594 58.200 0.027 0.000 0.982 50 S CB -0.155 63.056 63.200 0.018 0.000 0.789 50 S HN 0.615 nan 8.310 nan 0.000 0.490 51 K N 0.726 121.162 120.400 0.059 0.000 2.370 51 K HA 0.246 4.566 4.320 -0.000 0.000 0.194 51 K C 2.013 178.696 176.600 0.139 0.000 1.070 51 K CA 0.768 57.107 56.287 0.088 0.000 0.998 51 K CB -0.506 32.047 32.500 0.089 0.000 0.911 51 K HN 0.136 nan 8.250 nan 0.000 0.533 52 G N 1.689 110.589 108.800 0.167 0.000 2.574 52 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.220 52 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.220 52 G C 1.083 176.111 174.900 0.214 0.000 1.173 52 G CA 1.459 46.710 45.100 0.251 0.000 0.772 52 G HN 0.396 nan 8.290 nan 0.000 0.585 53 D N 0.289 120.772 120.400 0.138 0.000 2.157 53 D HA -0.143 4.497 4.640 -0.000 0.000 0.191 53 D C 2.563 178.915 176.300 0.087 0.000 1.004 53 D CA 0.990 55.054 54.000 0.108 0.000 0.854 53 D CB -0.189 40.653 40.800 0.069 0.000 0.936 53 D HN 0.308 nan 8.370 nan 0.000 0.446 54 L N 0.442 121.707 121.223 0.069 0.000 2.027 54 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 54 L C 2.520 179.391 176.870 0.001 0.000 1.074 54 L CA 1.307 56.168 54.840 0.036 0.000 0.745 54 L CB -0.538 41.541 42.059 0.034 0.000 0.898 54 L HN 0.071 nan 8.230 nan 0.000 0.433 55 G N -0.351 108.447 108.800 -0.002 0.000 2.708 55 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.210 55 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.210 55 G C 0.423 175.152 174.900 -0.286 0.000 1.141 55 G CA -0.145 44.863 45.100 -0.154 0.000 0.788 55 G HN 0.127 nan 8.290 nan 0.000 0.531 56 L N 0.264 121.457 121.223 -0.051 0.000 2.264 56 L HA 0.680 5.020 4.340 -0.000 0.000 0.289 56 L C 0.531 177.404 176.870 0.004 0.000 1.044 56 L CA -0.051 54.815 54.840 0.043 0.000 0.807 56 L CB 1.920 44.175 42.059 0.328 0.000 1.192 56 L HN -0.012 nan 8.230 nan 0.000 0.425 57 V N 5.154 125.051 119.914 -0.027 0.000 3.663 57 V HA 0.008 4.128 4.120 -0.000 0.000 0.232 57 V C 0.471 176.559 176.094 -0.011 0.000 1.702 57 V CA 0.624 62.920 62.300 -0.005 0.000 0.863 57 V CB -0.931 30.880 31.823 -0.020 0.000 0.907 57 V HN 0.690 nan 8.190 nan 0.000 0.457 58 I N 1.506 122.034 120.570 -0.069 0.000 3.437 58 I HA 0.680 4.850 4.170 -0.000 0.000 0.274 58 I C 0.971 177.106 176.117 0.030 0.000 1.215 58 I CA 0.325 61.604 61.300 -0.035 0.000 1.215 58 I CB -0.009 37.940 38.000 -0.086 0.000 1.441 58 I HN 1.452 nan 8.210 nan 0.000 0.677 59 A N 0.560 123.436 122.820 0.093 0.000 6.647 59 A HA -0.177 4.143 4.320 -0.000 0.000 0.236 59 A C 0.614 178.263 177.584 0.109 0.000 2.220 59 A CA 0.681 52.806 52.037 0.147 0.000 0.695 59 A CB -1.791 17.299 19.000 0.150 0.000 0.942 59 A HN 2.016 nan 8.150 nan 0.000 0.371 60 C N -3.926 115.398 119.300 0.041 0.000 4.434 60 C HA 0.357 4.817 4.460 -0.000 0.000 0.266 60 C C -0.885 174.037 174.990 -0.113 0.000 1.602 60 C CA 0.794 59.814 59.018 0.005 0.000 1.850 60 C CB -1.412 26.361 27.740 0.056 0.000 1.589 60 C HN 1.726 nan 8.230 nan 0.000 0.469 61 L N 2.920 123.963 121.223 -0.301 0.000 2.326 61 L HA 0.510 4.850 4.340 -0.000 0.000 0.278 61 L C -2.310 174.119 176.870 -0.736 0.000 1.092 61 L CA -1.204 53.332 54.840 -0.506 0.000 0.810 61 L CB 0.377 42.060 42.059 -0.626 0.000 1.153 61 L HN 0.254 nan 8.230 nan 0.000 0.439 62 P HA 0.065 nan 4.420 nan 0.000 0.261 62 P C -1.017 176.084 177.300 -0.331 0.000 1.203 62 P CA 0.482 63.426 63.100 -0.261 0.000 0.767 62 P CB 0.290 31.924 31.700 -0.109 0.000 0.785 63 Y N 2.752 123.084 120.300 0.054 0.000 3.246 63 Y HA 0.805 5.355 4.550 0.000 0.000 0.313 63 Y C 0.958 176.884 175.900 0.043 0.000 1.468 63 Y CA -0.462 57.654 58.100 0.026 0.000 0.824 63 Y CB -0.189 38.270 38.460 -0.001 0.000 1.144 63 Y HN 0.336 nan 8.280 nan 0.000 0.790 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 52.095 52.037 0.097 0.000 0.836 64 A CB 0.000 19.035 19.000 0.058 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486