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 2qbk_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 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.716 31.700 0.026 0.000 0.726 2 K N 1.714 122.151 120.400 0.062 0.000 2.436 2 K HA 0.265 4.585 4.320 -0.000 0.000 0.275 2 K C 0.621 177.301 176.600 0.134 0.000 0.999 2 K CA -0.275 56.081 56.287 0.114 0.000 0.980 2 K CB 0.851 33.397 32.500 0.077 0.000 0.919 2 K HN 0.365 nan 8.250 nan 0.000 0.484 3 I N 3.299 124.003 120.570 0.223 0.000 2.618 3 I HA -0.062 4.108 4.170 -0.000 0.000 0.284 3 I C 0.683 176.940 176.117 0.233 0.000 1.146 3 I CA 0.371 61.791 61.300 0.200 0.000 1.425 3 I CB 0.221 38.317 38.000 0.160 0.000 1.383 3 I HN 0.303 nan 8.210 nan 0.000 0.562 4 K N 5.080 125.555 120.400 0.125 0.000 2.227 4 K HA 0.251 4.571 4.320 -0.000 0.000 0.280 4 K C 0.030 176.693 176.600 0.105 0.000 1.041 4 K CA -0.503 55.838 56.287 0.090 0.000 0.905 4 K CB 1.073 33.601 32.500 0.047 0.000 1.068 4 K HN 0.630 nan 8.250 nan 0.000 0.470 5 T N -1.502 113.122 114.554 0.116 0.000 2.884 5 T HA 0.114 4.464 4.350 -0.000 0.000 0.298 5 T C 0.567 175.308 174.700 0.068 0.000 0.998 5 T CA -0.939 61.229 62.100 0.115 0.000 1.124 5 T CB 0.711 69.663 68.868 0.140 0.000 0.931 5 T HN 0.182 nan 8.240 nan 0.000 0.531 6 V N 4.780 124.728 119.914 0.056 0.000 2.356 6 V HA 0.055 4.175 4.120 -0.000 0.000 0.244 6 V C 1.895 178.018 176.094 0.049 0.000 1.120 6 V CA -0.370 61.956 62.300 0.042 0.000 1.181 6 V CB -1.255 30.587 31.823 0.032 0.000 1.244 6 V HN 0.783 nan 8.190 nan 0.000 0.487 7 R N 4.362 124.886 120.500 0.041 0.000 2.222 7 R HA -0.224 4.116 4.340 -0.000 0.000 0.235 7 R C 2.406 178.728 176.300 0.037 0.000 1.112 7 R CA 2.324 58.446 56.100 0.037 0.000 0.897 7 R CB -1.424 28.889 30.300 0.023 0.000 0.882 7 R HN 0.729 nan 8.270 nan 0.000 0.429 8 G N -0.617 108.198 108.800 0.026 0.000 2.597 8 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.222 8 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.222 8 G C 1.516 176.434 174.900 0.029 0.000 1.135 8 G CA 1.763 46.874 45.100 0.018 0.000 0.759 8 G HN 0.567 nan 8.290 nan 0.000 0.595 9 A N 0.948 123.809 122.820 0.068 0.000 1.898 9 A HA 0.407 4.727 4.320 -0.000 0.000 0.216 9 A C 2.628 180.326 177.584 0.190 0.000 1.181 9 A CA 1.916 54.044 52.037 0.151 0.000 0.620 9 A CB -0.698 18.392 19.000 0.151 0.000 0.819 9 A HN 1.076 nan 8.150 nan 0.000 0.442 10 A N -0.752 122.148 122.820 0.133 0.000 2.247 10 A HA 0.064 4.384 4.320 -0.000 0.000 0.205 10 A C 1.344 178.981 177.584 0.088 0.000 1.261 10 A CA 0.959 53.079 52.037 0.137 0.000 0.853 10 A CB -0.452 18.612 19.000 0.107 0.000 0.793 10 A HN 0.528 nan 8.150 nan 0.000 0.487 11 K N -1.077 119.344 120.400 0.035 0.000 2.447 11 K HA 0.190 4.510 4.320 -0.000 0.000 0.205 11 K C 0.372 176.909 176.600 -0.105 0.000 1.059 11 K CA -0.025 56.252 56.287 -0.017 0.000 1.065 11 K CB 0.701 33.189 32.500 -0.019 0.000 0.885 11 K HN 0.393 nan 8.250 nan 0.000 0.545 12 R N -0.305 120.059 120.500 -0.226 0.000 2.538 12 R HA 0.263 4.603 4.340 -0.000 0.000 0.372 12 R C -0.688 175.083 176.300 -0.882 0.000 0.950 12 R CA -0.114 55.654 56.100 -0.554 0.000 1.168 12 R CB 0.543 30.383 30.300 -0.765 0.000 1.542 12 R HN -0.101 nan 8.270 nan 0.000 0.536 13 F N 0.395 120.382 119.950 0.062 0.000 2.692 13 F HA 0.530 5.057 4.527 -0.000 0.000 0.320 13 F C -0.600 175.307 175.800 0.179 0.000 1.123 13 F CA -1.251 56.824 58.000 0.125 0.000 0.961 13 F CB 1.593 40.618 39.000 0.041 0.000 1.383 13 F HN -0.379 nan 8.300 nan 0.000 0.483 14 K N 2.397 123.103 120.400 0.509 0.000 2.604 14 K HA 0.112 4.432 4.320 -0.000 0.000 0.313 14 K C -1.341 175.384 176.600 0.209 0.000 1.206 14 K CA -0.451 56.025 56.287 0.315 0.000 1.059 14 K CB 1.469 34.070 32.500 0.168 0.000 1.363 14 K HN 0.779 nan 8.250 nan 0.000 0.494 15 K N 1.975 122.419 120.400 0.074 0.000 2.611 15 K HA -0.082 4.238 4.320 -0.000 0.000 0.280 15 K C 0.524 177.009 176.600 -0.192 0.000 0.964 15 K CA 1.390 57.441 56.287 -0.395 0.000 1.029 15 K CB 0.425 32.694 32.500 -0.384 0.000 0.862 15 K HN 0.781 nan 8.250 nan 0.000 0.501 16 T N -0.706 113.706 114.554 -0.237 0.000 2.780 16 T HA 0.321 4.671 4.350 -0.000 0.000 0.263 16 T C 1.458 176.091 174.700 -0.112 0.000 0.993 16 T CA -0.213 61.815 62.100 -0.121 0.000 1.010 16 T CB 0.704 69.520 68.868 -0.086 0.000 1.642 16 T HN 0.494 nan 8.240 nan 0.000 0.587 17 G N 0.560 109.314 108.800 -0.076 0.000 2.501 17 G HA2 0.121 4.081 3.960 -0.000 0.000 0.220 17 G HA3 0.121 4.081 3.960 -0.000 0.000 0.220 17 G C 0.456 175.311 174.900 -0.075 0.000 1.114 17 G CA 1.311 46.373 45.100 -0.062 0.000 0.757 17 G HN 1.068 nan 8.290 nan 0.000 0.559 18 K N -3.649 116.688 120.400 -0.104 0.000 2.056 18 K HA 0.632 4.952 4.320 -0.000 0.000 0.252 18 K C 1.531 178.021 176.600 -0.184 0.000 0.900 18 K CA 0.011 56.231 56.287 -0.110 0.000 0.763 18 K CB -0.268 32.188 32.500 -0.073 0.000 1.558 18 K HN -0.107 nan 8.250 nan 0.000 0.448 19 G N 0.243 108.951 108.800 -0.153 0.000 2.507 19 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.221 19 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.221 19 G C 0.800 175.493 174.900 -0.345 0.000 1.119 19 G CA 0.803 45.783 45.100 -0.200 0.000 0.751 19 G HN 0.738 nan 8.290 nan 0.000 0.574 20 G N -1.285 107.397 108.800 -0.197 0.000 2.825 20 G HA2 0.261 4.221 3.960 -0.000 0.000 0.241 20 G HA3 0.261 4.221 3.960 -0.000 0.000 0.241 20 G C 0.169 174.870 174.900 -0.332 0.000 1.239 20 G CA -0.150 44.886 45.100 -0.106 0.000 0.859 20 G HN 0.137 nan 8.290 nan 0.000 0.598 21 F N -0.578 119.394 119.950 0.037 0.000 2.658 21 F HA 0.342 4.869 4.527 0.000 0.000 0.293 21 F C 0.867 176.745 175.800 0.129 0.000 0.986 21 F CA 0.381 58.436 58.000 0.091 0.000 1.182 21 F CB 0.073 39.136 39.000 0.104 0.000 0.965 21 F HN 0.552 nan 8.300 nan 0.000 0.659 22 K N 0.768 121.349 120.400 0.302 0.000 7.484 22 K HA -0.236 4.084 4.320 -0.000 0.000 0.590 22 K C -0.888 175.830 176.600 0.197 0.000 2.588 22 K CA 0.982 57.344 56.287 0.126 0.000 2.018 22 K CB -0.425 32.096 32.500 0.034 0.000 2.133 22 K HN 0.653 nan 8.250 nan 0.000 0.239 23 H N 0.544 119.647 119.070 0.055 0.000 4.005 23 H HA 0.699 5.255 4.556 0.000 0.000 0.376 23 H C -1.313 173.921 175.328 -0.157 0.000 1.632 23 H CA -0.853 55.163 56.048 -0.053 0.000 1.103 23 H CB 0.706 30.421 29.762 -0.079 0.000 1.413 23 H HN 0.407 nan 8.280 nan 0.000 0.736 24 K N 0.458 120.998 120.400 0.234 0.000 2.318 24 K HA 0.284 4.604 4.320 -0.000 0.000 0.249 24 K C -1.139 175.573 176.600 0.187 0.000 0.942 24 K CA -0.731 55.594 56.287 0.063 0.000 0.808 24 K CB 1.332 33.840 32.500 0.013 0.000 1.189 24 K HN 0.742 nan 8.250 nan 0.000 0.428 25 H N 0.698 119.870 119.070 0.170 0.000 2.562 25 H HA 0.266 4.822 4.556 -0.000 0.000 0.352 25 H C 0.297 175.673 175.328 0.080 0.000 1.125 25 H CA -0.062 56.075 56.048 0.148 0.000 1.379 25 H CB 1.432 31.250 29.762 0.094 0.000 1.464 25 H HN 0.724 nan 8.280 nan 0.000 0.563 26 A N 2.079 125.023 122.820 0.205 0.000 2.296 26 A HA 0.100 4.420 4.320 -0.000 0.000 0.276 26 A C 0.272 177.911 177.584 0.091 0.000 1.356 26 A CA -0.153 51.945 52.037 0.102 0.000 0.825 26 A CB -0.348 18.689 19.000 0.063 0.000 1.308 26 A HN 0.971 nan 8.150 nan 0.000 0.515 27 N N -2.593 116.143 118.700 0.059 0.000 2.702 27 N HA -0.121 4.619 4.740 -0.000 0.000 0.255 27 N C -0.622 174.925 175.510 0.061 0.000 0.983 27 N CA 1.072 54.150 53.050 0.047 0.000 0.768 27 N CB -1.233 37.270 38.487 0.026 0.000 0.918 27 N HN 0.516 nan 8.380 nan 0.000 0.540 28 L N -0.888 120.380 121.223 0.074 0.000 3.320 28 L HA 0.345 4.685 4.340 -0.000 0.000 0.331 28 L C 0.713 177.622 176.870 0.065 0.000 1.306 28 L CA -0.090 54.793 54.840 0.072 0.000 0.892 28 L CB 0.221 42.333 42.059 0.089 0.000 1.337 28 L HN 0.508 nan 8.230 nan 0.000 0.604 29 R N -2.732 117.814 120.500 0.077 0.000 2.320 29 R HA 0.256 4.596 4.340 -0.000 0.000 0.218 29 R C -0.243 176.113 176.300 0.093 0.000 0.694 29 R CA -0.425 55.713 56.100 0.063 0.000 0.936 29 R CB -0.157 30.169 30.300 0.044 0.000 1.574 29 R HN 0.319 nan 8.270 nan 0.000 0.463 30 H N 1.006 120.082 119.070 0.010 0.000 2.930 30 H HA 0.366 4.922 4.556 -0.000 0.000 0.371 30 H C -0.502 174.830 175.328 0.007 0.000 1.169 30 H CA -0.715 55.337 56.048 0.007 0.000 1.157 30 H CB 1.943 31.708 29.762 0.005 0.000 1.789 30 H HN 0.169 nan 8.280 nan 0.000 0.547 31 I N 5.248 126.063 120.570 0.409 0.000 4.803 31 I HA -0.307 3.863 4.170 -0.000 0.000 0.126 31 I C -0.933 175.232 176.117 0.079 0.000 1.178 31 I CA 0.892 62.290 61.300 0.164 0.000 2.663 31 I CB -0.264 37.748 38.000 0.020 0.000 1.913 31 I HN 0.654 nan 8.210 nan 0.000 0.326 32 L N 4.578 125.842 121.223 0.068 0.000 2.803 32 L HA 0.052 4.392 4.340 -0.000 0.000 0.246 32 L C 2.008 178.894 176.870 0.027 0.000 1.100 32 L CA 0.714 55.579 54.840 0.042 0.000 0.919 32 L CB -0.313 41.771 42.059 0.043 0.000 1.285 32 L HN 0.695 nan 8.230 nan 0.000 0.522 33 T N 1.726 116.296 114.554 0.027 0.000 2.685 33 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 33 T C 1.254 175.961 174.700 0.011 0.000 1.034 33 T CA 1.802 63.912 62.100 0.018 0.000 1.149 33 T CB -0.158 68.721 68.868 0.018 0.000 0.860 33 T HN 0.441 nan 8.240 nan 0.000 0.449 34 K N 0.983 121.390 120.400 0.011 0.000 3.041 34 K HA 0.358 4.678 4.320 -0.000 0.000 0.243 34 K C -0.136 176.464 176.600 0.001 0.000 1.167 34 K CA -0.245 56.044 56.287 0.004 0.000 1.235 34 K CB 0.284 32.785 32.500 0.002 0.000 1.205 34 K HN 0.174 nan 8.250 nan 0.000 0.448 35 K N 0.718 121.119 120.400 0.002 0.000 2.426 35 K HA 0.450 4.770 4.320 -0.000 0.000 0.251 35 K C -0.989 175.607 176.600 -0.006 0.000 0.941 35 K CA -1.029 55.257 56.287 -0.001 0.000 0.808 35 K CB 2.156 34.659 32.500 0.005 0.000 1.265 35 K HN 0.229 nan 8.250 nan 0.000 0.432 36 A N 1.570 124.381 122.820 -0.014 0.000 2.491 36 A HA 0.043 4.363 4.320 -0.000 0.000 0.261 36 A C 1.404 178.971 177.584 -0.027 0.000 1.101 36 A CA 0.247 52.269 52.037 -0.025 0.000 0.772 36 A CB -0.331 18.647 19.000 -0.037 0.000 1.043 36 A HN 0.920 nan 8.150 nan 0.000 0.501 37 T N 1.348 115.887 114.554 -0.025 0.000 2.721 37 T HA -0.327 4.023 4.350 -0.000 0.000 0.268 37 T C 1.702 176.379 174.700 -0.037 0.000 1.038 37 T CA 1.911 63.999 62.100 -0.021 0.000 1.145 37 T CB -0.391 68.465 68.868 -0.019 0.000 0.858 37 T HN 0.777 nan 8.240 nan 0.000 0.459 38 K N 1.446 121.801 120.400 -0.074 0.000 1.965 38 K HA -0.179 4.141 4.320 -0.000 0.000 0.214 38 K C 2.666 179.182 176.600 -0.140 0.000 1.046 38 K CA 1.364 57.559 56.287 -0.153 0.000 0.944 38 K CB -0.411 31.965 32.500 -0.205 0.000 0.726 38 K HN 0.358 nan 8.250 nan 0.000 0.441 39 R N 1.002 121.443 120.500 -0.097 0.000 2.189 39 R HA -0.257 4.083 4.340 -0.000 0.000 0.252 39 R C 2.097 178.412 176.300 0.025 0.000 1.134 39 R CA 2.819 58.902 56.100 -0.028 0.000 0.954 39 R CB -0.265 30.023 30.300 -0.020 0.000 0.890 39 R HN 0.334 nan 8.270 nan 0.000 0.443 40 K N -0.157 120.253 120.400 0.016 0.000 2.001 40 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 40 K C 2.303 178.943 176.600 0.066 0.000 1.048 40 K CA 1.268 57.578 56.287 0.040 0.000 0.932 40 K CB -0.465 32.052 32.500 0.029 0.000 0.715 40 K HN 0.199 nan 8.250 nan 0.000 0.437 41 R N 0.968 121.497 120.500 0.050 0.000 2.261 41 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 41 R C 1.685 178.078 176.300 0.155 0.000 1.141 41 R CA 1.399 57.541 56.100 0.070 0.000 1.001 41 R CB -0.139 30.180 30.300 0.032 0.000 0.866 41 R HN 0.481 nan 8.270 nan 0.000 0.468 42 H N -0.914 118.157 119.070 0.002 0.000 2.486 42 H HA 0.083 4.639 4.556 -0.000 0.000 0.287 42 H C 1.757 177.087 175.328 0.002 0.000 1.010 42 H CA 0.579 56.623 56.048 -0.006 0.000 1.324 42 H CB 0.375 30.115 29.762 -0.036 0.000 1.446 42 H HN 0.159 nan 8.280 nan 0.000 0.537 43 L N 0.214 121.504 121.223 0.111 0.000 2.492 43 L HA -0.011 4.329 4.340 -0.000 0.000 0.223 43 L C 2.348 179.366 176.870 0.246 0.000 1.132 43 L CA 0.193 55.098 54.840 0.107 0.000 0.850 43 L CB -0.101 41.980 42.059 0.037 0.000 0.966 43 L HN 0.188 nan 8.230 nan 0.000 0.454 44 R N 0.668 121.259 120.500 0.152 0.000 2.080 44 R HA -0.072 4.268 4.340 -0.000 0.000 0.236 44 R C -1.096 175.263 176.300 0.098 0.000 1.137 44 R CA 0.853 57.019 56.100 0.110 0.000 0.943 44 R CB -1.644 28.703 30.300 0.078 0.000 0.846 44 R HN 0.335 nan 8.270 nan 0.000 0.431 45 P HA 0.030 nan 4.420 nan 0.000 0.271 45 P C -0.484 176.812 177.300 -0.007 0.000 1.244 45 P CA 0.198 63.323 63.100 0.042 0.000 0.793 45 P CB 0.605 32.325 31.700 0.034 0.000 0.984 46 K N -0.024 120.329 120.400 -0.078 0.000 2.488 46 K HA 0.750 5.070 4.320 -0.000 0.000 0.255 46 K C 0.027 176.467 176.600 -0.267 0.000 1.036 46 K CA -0.602 55.563 56.287 -0.203 0.000 0.990 46 K CB 0.197 32.618 32.500 -0.132 0.000 1.304 46 K HN 0.729 nan 8.250 nan 0.000 0.505 47 A N 0.435 123.015 122.820 -0.400 0.000 2.573 47 A HA 0.389 4.709 4.320 -0.000 0.000 0.299 47 A C -0.635 176.751 177.584 -0.329 0.000 1.060 47 A CA -0.850 50.990 52.037 -0.329 0.000 0.736 47 A CB 0.661 19.473 19.000 -0.314 0.000 1.280 47 A HN 0.428 nan 8.150 nan 0.000 0.401 48 M N 1.458 120.990 119.600 -0.112 0.000 2.228 48 M HA 0.199 4.679 4.480 -0.000 0.000 0.303 48 M C 0.962 177.311 176.300 0.082 0.000 1.099 48 M CA 0.065 55.370 55.300 0.009 0.000 1.171 48 M CB -0.295 32.324 32.600 0.031 0.000 1.412 48 M HN 1.114 nan 8.290 nan 0.000 0.447 49 V N 0.297 120.334 119.914 0.205 0.000 2.775 49 V HA 0.176 4.296 4.120 -0.000 0.000 0.299 49 V C 1.238 177.422 176.094 0.151 0.000 1.062 49 V CA -0.174 62.276 62.300 0.249 0.000 1.063 49 V CB 0.447 32.382 31.823 0.186 0.000 0.994 49 V HN 0.985 nan 8.190 nan 0.000 0.483 50 S N 0.879 116.667 115.700 0.145 0.000 2.547 50 S HA -0.261 4.209 4.470 -0.000 0.000 0.255 50 S C 1.390 176.028 174.600 0.063 0.000 0.977 50 S CA 1.168 59.426 58.200 0.097 0.000 0.960 50 S CB -0.964 62.289 63.200 0.088 0.000 0.746 50 S HN 1.305 nan 8.310 nan 0.000 0.532 51 K N -0.090 120.346 120.400 0.060 0.000 3.517 51 K HA -0.201 4.119 4.320 -0.000 0.000 0.320 51 K C 1.227 177.842 176.600 0.025 0.000 0.769 51 K CA 1.693 58.006 56.287 0.044 0.000 1.397 51 K CB -1.928 30.595 32.500 0.039 0.000 1.376 51 K HN 0.519 nan 8.250 nan 0.000 0.456 52 G N -0.397 108.416 108.800 0.023 0.000 2.411 52 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.213 52 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.213 52 G C 0.923 175.821 174.900 -0.002 0.000 1.166 52 G CA 0.959 46.066 45.100 0.012 0.000 0.802 52 G HN 0.399 nan 8.290 nan 0.000 0.533 53 D N 0.111 120.507 120.400 -0.007 0.000 2.349 53 D HA 0.052 4.692 4.640 -0.000 0.000 0.214 53 D C 2.258 178.512 176.300 -0.077 0.000 1.063 53 D CA -0.302 53.677 54.000 -0.035 0.000 0.847 53 D CB 0.569 41.353 40.800 -0.027 0.000 0.933 53 D HN 0.179 nan 8.370 nan 0.000 0.513 54 L N 2.008 123.199 121.223 -0.053 0.000 2.021 54 L HA -0.167 4.173 4.340 -0.000 0.000 0.215 54 L C 2.192 178.998 176.870 -0.106 0.000 1.074 54 L CA 2.352 57.150 54.840 -0.072 0.000 0.760 54 L CB -1.148 40.924 42.059 0.022 0.000 0.889 54 L HN 0.087 nan 8.230 nan 0.000 0.433 55 G N -0.420 108.344 108.800 -0.059 0.000 2.574 55 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.220 55 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.220 55 G C 1.546 176.385 174.900 -0.102 0.000 1.173 55 G CA 1.381 46.446 45.100 -0.058 0.000 0.772 55 G HN 0.422 nan 8.290 nan 0.000 0.585 56 L N 0.408 121.562 121.223 -0.116 0.000 1.990 56 L HA -0.128 4.212 4.340 -0.000 0.000 0.213 56 L C 3.226 179.961 176.870 -0.224 0.000 1.072 56 L CA 1.230 55.989 54.840 -0.135 0.000 0.755 56 L CB -0.995 40.995 42.059 -0.115 0.000 0.889 56 L HN 0.150 nan 8.230 nan 0.000 0.432 57 V N -0.016 119.677 119.914 -0.368 0.000 2.252 57 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 57 V C 1.626 177.396 176.094 -0.539 0.000 1.056 57 V CA 1.624 63.526 62.300 -0.665 0.000 1.022 57 V CB -0.672 30.482 31.823 -1.115 0.000 0.641 57 V HN 0.370 nan 8.190 nan 0.000 0.445 58 I N 0.445 120.797 120.570 -0.364 0.000 2.624 58 I HA 0.213 4.383 4.170 -0.000 0.000 0.277 58 I C 0.978 177.037 176.117 -0.097 0.000 1.011 58 I CA 0.738 61.958 61.300 -0.132 0.000 2.219 58 I CB -0.809 37.213 38.000 0.038 0.000 1.499 58 I HN 0.306 nan 8.210 nan 0.000 0.955 59 A N 0.031 122.775 122.820 -0.126 0.000 2.004 59 A HA 0.078 4.398 4.320 -0.000 0.000 0.175 59 A C 1.561 179.105 177.584 -0.066 0.000 1.902 59 A CA -0.003 51.985 52.037 -0.081 0.000 1.457 59 A CB -0.243 18.710 19.000 -0.078 0.000 1.593 59 A HN 0.524 nan 8.150 nan 0.000 0.363 60 C N 0.623 119.866 119.300 -0.095 0.000 2.495 60 C HA 0.375 4.835 4.460 -0.000 0.000 0.275 60 C C 0.786 175.768 174.990 -0.013 0.000 1.392 60 C CA 0.446 59.434 59.018 -0.049 0.000 1.766 60 C CB -1.173 26.531 27.740 -0.059 0.000 1.933 60 C HN 0.487 nan 8.230 nan 0.000 0.519 61 L N 0.308 121.508 121.223 -0.038 0.000 2.679 61 L HA 0.270 4.610 4.340 -0.000 0.000 0.238 61 L C -1.980 174.926 176.870 0.061 0.000 1.330 61 L CA -1.246 53.619 54.840 0.042 0.000 0.935 61 L CB 0.048 42.133 42.059 0.043 0.000 1.243 61 L HN -0.072 nan 8.230 nan 0.000 0.484 62 P HA -0.185 nan 4.420 nan 0.000 0.215 62 P C 0.613 177.824 177.300 -0.148 0.000 1.157 62 P CA 1.528 64.578 63.100 -0.083 0.000 0.874 62 P CB 0.024 31.642 31.700 -0.137 0.000 0.790 63 Y N 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