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 2qbi_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 1.701 122.138 120.400 0.062 0.000 2.448 2 K HA 0.266 4.586 4.320 0.000 0.000 0.278 2 K C 0.624 177.304 176.600 0.133 0.000 1.009 2 K CA -0.282 56.074 56.287 0.114 0.000 0.995 2 K CB 0.840 33.385 32.500 0.074 0.000 0.917 2 K HN 0.363 nan 8.250 nan 0.000 0.481 3 I N 3.369 124.073 120.570 0.223 0.000 2.618 3 I HA -0.069 4.101 4.170 0.000 0.000 0.284 3 I C 0.703 176.957 176.117 0.230 0.000 1.146 3 I CA 0.401 61.822 61.300 0.201 0.000 1.425 3 I CB 0.204 38.303 38.000 0.166 0.000 1.383 3 I HN 0.305 nan 8.210 nan 0.000 0.562 4 K N 5.093 125.567 120.400 0.124 0.000 2.227 4 K HA 0.248 4.568 4.320 0.000 0.000 0.280 4 K C 0.040 176.702 176.600 0.104 0.000 1.041 4 K CA -0.495 55.845 56.287 0.088 0.000 0.905 4 K CB 1.051 33.578 32.500 0.046 0.000 1.068 4 K HN 0.627 nan 8.250 nan 0.000 0.470 5 T N -1.500 113.121 114.554 0.113 0.000 2.884 5 T HA 0.115 4.465 4.350 0.000 0.000 0.298 5 T C 0.563 175.304 174.700 0.068 0.000 0.998 5 T CA -0.939 61.229 62.100 0.115 0.000 1.124 5 T CB 0.723 69.674 68.868 0.138 0.000 0.931 5 T HN 0.180 nan 8.240 nan 0.000 0.531 6 V N 4.782 124.730 119.914 0.058 0.000 2.356 6 V HA 0.057 4.177 4.120 0.000 0.000 0.244 6 V C 1.891 178.015 176.094 0.050 0.000 1.120 6 V CA -0.363 61.963 62.300 0.043 0.000 1.181 6 V CB -1.239 30.604 31.823 0.033 0.000 1.244 6 V HN 0.783 nan 8.190 nan 0.000 0.487 7 R N 4.330 124.855 120.500 0.041 0.000 2.196 7 R HA -0.223 4.117 4.340 0.000 0.000 0.234 7 R C 2.406 178.728 176.300 0.037 0.000 1.113 7 R CA 2.329 58.451 56.100 0.036 0.000 0.899 7 R CB -1.416 28.898 30.300 0.023 0.000 0.863 7 R HN 0.729 nan 8.270 nan 0.000 0.430 8 G N -0.632 108.184 108.800 0.026 0.000 2.597 8 G HA2 -0.347 3.613 3.960 0.000 0.000 0.222 8 G HA3 -0.347 3.613 3.960 0.000 0.000 0.222 8 G C 1.512 176.429 174.900 0.028 0.000 1.135 8 G CA 1.750 46.860 45.100 0.017 0.000 0.759 8 G HN 0.566 nan 8.290 nan 0.000 0.595 9 A N 0.965 123.826 122.820 0.067 0.000 1.873 9 A HA 0.411 4.731 4.320 0.000 0.000 0.215 9 A C 2.634 180.329 177.584 0.186 0.000 1.186 9 A CA 1.918 54.044 52.037 0.149 0.000 0.616 9 A CB -0.722 18.369 19.000 0.152 0.000 0.823 9 A HN 1.080 nan 8.150 nan 0.000 0.442 10 A N -0.747 122.153 122.820 0.134 0.000 2.247 10 A HA 0.056 4.376 4.320 0.000 0.000 0.205 10 A C 1.339 178.976 177.584 0.088 0.000 1.261 10 A CA 0.983 53.103 52.037 0.138 0.000 0.853 10 A CB -0.466 18.599 19.000 0.109 0.000 0.793 10 A HN 0.529 nan 8.150 nan 0.000 0.487 11 K N -1.102 119.319 120.400 0.034 0.000 2.447 11 K HA 0.193 4.513 4.320 0.000 0.000 0.205 11 K C 0.401 176.938 176.600 -0.106 0.000 1.059 11 K CA -0.027 56.249 56.287 -0.018 0.000 1.065 11 K CB 0.693 33.181 32.500 -0.020 0.000 0.885 11 K HN 0.396 nan 8.250 nan 0.000 0.545 12 R N -0.373 119.991 120.500 -0.227 0.000 2.538 12 R HA 0.259 4.599 4.340 0.000 0.000 0.372 12 R C -0.643 175.143 176.300 -0.857 0.000 0.950 12 R CA -0.105 55.665 56.100 -0.550 0.000 1.168 12 R CB 0.558 30.397 30.300 -0.768 0.000 1.542 12 R HN -0.101 nan 8.270 nan 0.000 0.536 13 F N 0.423 120.410 119.950 0.063 0.000 2.692 13 F HA 0.534 5.061 4.527 -0.000 0.000 0.320 13 F C -0.555 175.354 175.800 0.181 0.000 1.123 13 F CA -1.250 56.827 58.000 0.128 0.000 0.961 13 F CB 1.580 40.608 39.000 0.045 0.000 1.383 13 F HN -0.382 nan 8.300 nan 0.000 0.483 14 K N 2.379 123.085 120.400 0.510 0.000 2.604 14 K HA 0.113 4.433 4.320 0.000 0.000 0.313 14 K C -1.332 175.390 176.600 0.203 0.000 1.206 14 K CA -0.458 56.016 56.287 0.312 0.000 1.059 14 K CB 1.459 34.059 32.500 0.167 0.000 1.363 14 K HN 0.777 nan 8.250 nan 0.000 0.494 15 K N 1.962 122.399 120.400 0.062 0.000 2.611 15 K HA -0.082 4.238 4.320 0.000 0.000 0.280 15 K C 0.518 177.002 176.600 -0.194 0.000 0.964 15 K CA 1.387 57.433 56.287 -0.402 0.000 1.029 15 K CB 0.425 32.690 32.500 -0.391 0.000 0.862 15 K HN 0.779 nan 8.250 nan 0.000 0.501 16 T N -0.732 113.680 114.554 -0.237 0.000 2.708 16 T HA 0.323 4.673 4.350 0.000 0.000 0.256 16 T C 1.449 176.082 174.700 -0.112 0.000 0.946 16 T CA -0.221 61.807 62.100 -0.121 0.000 1.039 16 T CB 0.713 69.530 68.868 -0.086 0.000 1.557 16 T HN 0.493 nan 8.240 nan 0.000 0.576 17 G N 0.543 109.297 108.800 -0.076 0.000 2.527 17 G HA2 0.133 4.093 3.960 0.000 0.000 0.219 17 G HA3 0.133 4.093 3.960 0.000 0.000 0.219 17 G C 0.446 175.301 174.900 -0.075 0.000 1.117 17 G CA 1.290 46.352 45.100 -0.062 0.000 0.759 17 G HN 1.066 nan 8.290 nan 0.000 0.556 18 K N -3.687 116.650 120.400 -0.104 0.000 2.056 18 K HA 0.626 4.946 4.320 0.000 0.000 0.252 18 K C 1.524 178.016 176.600 -0.181 0.000 0.900 18 K CA 0.011 56.233 56.287 -0.109 0.000 0.763 18 K CB -0.276 32.181 32.500 -0.072 0.000 1.558 18 K HN -0.108 nan 8.250 nan 0.000 0.448 19 G N 0.238 108.948 108.800 -0.150 0.000 2.475 19 G HA2 -0.071 3.889 3.960 0.000 0.000 0.220 19 G HA3 -0.071 3.889 3.960 0.000 0.000 0.220 19 G C 0.794 175.495 174.900 -0.331 0.000 1.125 19 G CA 0.785 45.769 45.100 -0.194 0.000 0.755 19 G HN 0.735 nan 8.290 nan 0.000 0.565 20 G N -1.282 107.404 108.800 -0.189 0.000 2.771 20 G HA2 0.269 4.229 3.960 0.000 0.000 0.242 20 G HA3 0.269 4.229 3.960 0.000 0.000 0.242 20 G C 0.162 174.872 174.900 -0.316 0.000 1.233 20 G CA -0.181 44.861 45.100 -0.097 0.000 0.858 20 G HN 0.130 nan 8.290 nan 0.000 0.591 21 F N -0.549 119.422 119.950 0.036 0.000 2.658 21 F HA 0.345 4.872 4.527 0.000 0.000 0.293 21 F C 0.874 176.751 175.800 0.128 0.000 0.986 21 F CA 0.389 58.443 58.000 0.089 0.000 1.182 21 F CB 0.064 39.127 39.000 0.104 0.000 0.965 21 F HN 0.551 nan 8.300 nan 0.000 0.659 22 K N 0.699 121.280 120.400 0.302 0.000 7.329 22 K HA -0.232 4.088 4.320 0.000 0.000 0.591 22 K C -0.897 175.821 176.600 0.197 0.000 2.583 22 K CA 0.963 57.324 56.287 0.124 0.000 2.016 22 K CB -0.435 32.086 32.500 0.035 0.000 2.225 22 K HN 0.651 nan 8.250 nan 0.000 0.215 23 H N 0.499 119.602 119.070 0.056 0.000 3.956 23 H HA 0.698 5.254 4.556 0.000 0.000 0.368 23 H C -1.330 173.903 175.328 -0.157 0.000 1.624 23 H CA -0.856 55.161 56.048 -0.052 0.000 1.102 23 H CB 0.712 30.429 29.762 -0.075 0.000 1.471 23 H HN 0.408 nan 8.280 nan 0.000 0.741 24 K N 0.442 120.988 120.400 0.242 0.000 2.318 24 K HA 0.287 4.607 4.320 0.000 0.000 0.249 24 K C -1.131 175.581 176.600 0.186 0.000 0.942 24 K CA -0.733 55.594 56.287 0.066 0.000 0.808 24 K CB 1.338 33.846 32.500 0.013 0.000 1.189 24 K HN 0.740 nan 8.250 nan 0.000 0.428 25 H N 0.657 119.831 119.070 0.173 0.000 2.562 25 H HA 0.269 4.825 4.556 -0.000 0.000 0.352 25 H C 0.284 175.659 175.328 0.078 0.000 1.125 25 H CA -0.088 56.049 56.048 0.149 0.000 1.379 25 H CB 1.440 31.259 29.762 0.096 0.000 1.464 25 H HN 0.723 nan 8.280 nan 0.000 0.563 26 A N 2.046 124.987 122.820 0.202 0.000 2.296 26 A HA 0.107 4.427 4.320 0.000 0.000 0.276 26 A C 0.251 177.889 177.584 0.090 0.000 1.356 26 A CA -0.162 51.935 52.037 0.100 0.000 0.825 26 A CB -0.348 18.688 19.000 0.061 0.000 1.308 26 A HN 0.973 nan 8.150 nan 0.000 0.515 27 N N -2.597 116.137 118.700 0.058 0.000 2.698 27 N HA -0.118 4.622 4.740 0.000 0.000 0.258 27 N C -0.632 174.914 175.510 0.062 0.000 0.978 27 N CA 1.061 54.139 53.050 0.047 0.000 0.777 27 N CB -1.231 37.272 38.487 0.026 0.000 0.907 27 N HN 0.519 nan 8.380 nan 0.000 0.543 28 L N -0.888 120.380 121.223 0.074 0.000 3.320 28 L HA 0.342 4.682 4.340 0.000 0.000 0.331 28 L C 0.719 177.628 176.870 0.065 0.000 1.306 28 L CA -0.076 54.808 54.840 0.072 0.000 0.892 28 L CB 0.234 42.346 42.059 0.089 0.000 1.337 28 L HN 0.514 nan 8.230 nan 0.000 0.604 29 R N -2.763 117.783 120.500 0.077 0.000 2.320 29 R HA 0.256 4.596 4.340 0.000 0.000 0.218 29 R C -0.227 176.128 176.300 0.092 0.000 0.694 29 R CA -0.422 55.716 56.100 0.063 0.000 0.936 29 R CB -0.136 30.190 30.300 0.043 0.000 1.574 29 R HN 0.316 nan 8.270 nan 0.000 0.463 30 H N 1.070 120.146 119.070 0.010 0.000 2.894 30 H HA 0.370 4.926 4.556 -0.000 0.000 0.367 30 H C -0.493 174.839 175.328 0.007 0.000 1.144 30 H CA -0.723 55.329 56.048 0.006 0.000 1.180 30 H CB 1.922 31.687 29.762 0.005 0.000 1.758 30 H HN 0.172 nan 8.280 nan 0.000 0.541 31 I N 5.330 126.141 120.570 0.402 0.000 4.803 31 I HA -0.308 3.862 4.170 0.000 0.000 0.126 31 I C -0.951 175.214 176.117 0.079 0.000 1.178 31 I CA 0.895 62.293 61.300 0.164 0.000 2.663 31 I CB -0.259 37.756 38.000 0.026 0.000 1.913 31 I HN 0.666 nan 8.210 nan 0.000 0.326 32 L N 4.608 125.872 121.223 0.067 0.000 2.803 32 L HA 0.054 4.394 4.340 0.000 0.000 0.246 32 L C 2.001 178.887 176.870 0.027 0.000 1.100 32 L CA 0.710 55.575 54.840 0.042 0.000 0.919 32 L CB -0.296 41.788 42.059 0.042 0.000 1.285 32 L HN 0.697 nan 8.230 nan 0.000 0.522 33 T N 1.707 116.278 114.554 0.027 0.000 2.699 33 T HA -0.215 4.135 4.350 0.000 0.000 0.268 33 T C 1.262 175.968 174.700 0.011 0.000 1.036 33 T CA 1.801 63.911 62.100 0.017 0.000 1.147 33 T CB -0.153 68.726 68.868 0.018 0.000 0.862 33 T HN 0.441 nan 8.240 nan 0.000 0.446 34 K N 0.968 121.374 120.400 0.011 0.000 2.862 34 K HA 0.354 4.674 4.320 0.000 0.000 0.229 34 K C -0.106 176.495 176.600 0.001 0.000 1.107 34 K CA -0.237 56.052 56.287 0.004 0.000 1.222 34 K CB 0.286 32.788 32.500 0.003 0.000 1.067 34 K HN 0.177 nan 8.250 nan 0.000 0.464 35 K N 0.713 121.114 120.400 0.002 0.000 2.426 35 K HA 0.458 4.778 4.320 0.000 0.000 0.251 35 K C -0.979 175.618 176.600 -0.006 0.000 0.941 35 K CA -1.040 55.246 56.287 -0.001 0.000 0.808 35 K CB 2.143 34.646 32.500 0.005 0.000 1.265 35 K HN 0.217 nan 8.250 nan 0.000 0.432 36 A N 1.537 124.348 122.820 -0.014 0.000 2.491 36 A HA 0.047 4.367 4.320 0.000 0.000 0.261 36 A C 1.397 178.965 177.584 -0.027 0.000 1.101 36 A CA 0.214 52.236 52.037 -0.025 0.000 0.772 36 A CB -0.329 18.649 19.000 -0.037 0.000 1.043 36 A HN 0.919 nan 8.150 nan 0.000 0.501 37 T N 1.341 115.881 114.554 -0.024 0.000 2.721 37 T HA -0.327 4.023 4.350 0.000 0.000 0.268 37 T C 1.698 176.377 174.700 -0.036 0.000 1.038 37 T CA 1.920 64.008 62.100 -0.020 0.000 1.145 37 T CB -0.393 68.464 68.868 -0.018 0.000 0.858 37 T HN 0.776 nan 8.240 nan 0.000 0.459 38 K N 1.419 121.775 120.400 -0.072 0.000 1.965 38 K HA -0.172 4.148 4.320 0.000 0.000 0.214 38 K C 2.667 179.185 176.600 -0.137 0.000 1.046 38 K CA 1.332 57.529 56.287 -0.150 0.000 0.944 38 K CB -0.407 31.970 32.500 -0.205 0.000 0.726 38 K HN 0.350 nan 8.250 nan 0.000 0.441 39 R N 0.988 121.430 120.500 -0.097 0.000 2.189 39 R HA -0.257 4.083 4.340 0.000 0.000 0.252 39 R C 2.101 178.417 176.300 0.027 0.000 1.134 39 R CA 2.826 58.910 56.100 -0.028 0.000 0.954 39 R CB -0.262 30.026 30.300 -0.020 0.000 0.890 39 R HN 0.336 nan 8.270 nan 0.000 0.443 40 K N -0.188 120.223 120.400 0.018 0.000 2.001 40 K HA -0.156 4.164 4.320 0.000 0.000 0.208 40 K C 2.295 178.935 176.600 0.067 0.000 1.048 40 K CA 1.255 57.567 56.287 0.041 0.000 0.932 40 K CB -0.442 32.076 32.500 0.030 0.000 0.715 40 K HN 0.198 nan 8.250 nan 0.000 0.437 41 R N 0.945 121.475 120.500 0.051 0.000 2.303 41 R HA -0.165 4.175 4.340 0.000 0.000 0.225 41 R C 1.625 178.020 176.300 0.158 0.000 1.114 41 R CA 1.332 57.475 56.100 0.072 0.000 1.007 41 R CB -0.116 30.204 30.300 0.033 0.000 0.861 41 R HN 0.478 nan 8.270 nan 0.000 0.471 42 H N -0.943 118.129 119.070 0.004 0.000 2.486 42 H HA 0.091 4.647 4.556 0.000 0.000 0.287 42 H C 1.717 177.049 175.328 0.006 0.000 1.010 42 H CA 0.516 56.562 56.048 -0.004 0.000 1.324 42 H CB 0.403 30.144 29.762 -0.034 0.000 1.446 42 H HN 0.155 nan 8.280 nan 0.000 0.537 43 L N 0.208 121.500 121.223 0.115 0.000 2.554 43 L HA 0.000 4.340 4.340 0.000 0.000 0.226 43 L C 2.331 179.352 176.870 0.253 0.000 1.137 43 L CA 0.183 55.094 54.840 0.118 0.000 0.863 43 L CB -0.091 41.994 42.059 0.043 0.000 0.985 43 L HN 0.181 nan 8.230 nan 0.000 0.451 44 R N 0.691 121.284 120.500 0.155 0.000 2.080 44 R HA -0.067 4.273 4.340 0.000 0.000 0.236 44 R C -1.091 175.268 176.300 0.097 0.000 1.137 44 R CA 0.828 56.995 56.100 0.111 0.000 0.943 44 R CB -1.622 28.726 30.300 0.079 0.000 0.846 44 R HN 0.335 nan 8.270 nan 0.000 0.431 45 P HA 0.031 nan 4.420 nan 0.000 0.271 45 P C -0.496 176.799 177.300 -0.009 0.000 1.244 45 P CA 0.194 63.319 63.100 0.041 0.000 0.793 45 P CB 0.604 32.324 31.700 0.033 0.000 0.984 46 K N -0.071 120.282 120.400 -0.078 0.000 2.362 46 K HA 0.751 5.071 4.320 0.000 0.000 0.245 46 K C 0.009 176.452 176.600 -0.261 0.000 1.040 46 K CA -0.609 55.558 56.287 -0.200 0.000 0.961 46 K CB 0.307 32.729 32.500 -0.130 0.000 1.252 46 K HN 0.724 nan 8.250 nan 0.000 0.503 47 A N 0.551 123.132 122.820 -0.399 0.000 2.573 47 A HA 0.400 4.720 4.320 0.000 0.000 0.299 47 A C -0.626 176.757 177.584 -0.336 0.000 1.060 47 A CA -0.847 50.993 52.037 -0.328 0.000 0.736 47 A CB 0.698 19.517 19.000 -0.302 0.000 1.280 47 A HN 0.437 nan 8.150 nan 0.000 0.401 48 M N 1.478 121.009 119.600 -0.116 0.000 2.228 48 M HA 0.195 4.675 4.480 0.000 0.000 0.303 48 M C 0.959 177.304 176.300 0.075 0.000 1.099 48 M CA 0.069 55.372 55.300 0.005 0.000 1.171 48 M CB -0.310 32.307 32.600 0.030 0.000 1.412 48 M HN 1.094 nan 8.290 nan 0.000 0.447 49 V N 0.306 120.341 119.914 0.202 0.000 2.775 49 V HA 0.174 4.294 4.120 0.000 0.000 0.299 49 V C 1.241 177.425 176.094 0.150 0.000 1.062 49 V CA -0.165 62.284 62.300 0.248 0.000 1.063 49 V CB 0.455 32.388 31.823 0.183 0.000 0.994 49 V HN 0.986 nan 8.190 nan 0.000 0.483 50 S N 0.781 116.568 115.700 0.145 0.000 2.547 50 S HA -0.249 4.221 4.470 0.000 0.000 0.255 50 S C 1.386 176.023 174.600 0.062 0.000 0.977 50 S CA 1.124 59.381 58.200 0.096 0.000 0.960 50 S CB -0.970 62.283 63.200 0.088 0.000 0.746 50 S HN 1.296 nan 8.310 nan 0.000 0.532 51 K N -0.040 120.395 120.400 0.059 0.000 3.517 51 K HA -0.207 4.113 4.320 0.000 0.000 0.320 51 K C 1.246 177.860 176.600 0.024 0.000 0.769 51 K CA 1.711 58.024 56.287 0.043 0.000 1.397 51 K CB -1.935 30.588 32.500 0.038 0.000 1.376 51 K HN 0.520 nan 8.250 nan 0.000 0.456 52 G N -0.399 108.415 108.800 0.022 0.000 2.396 52 G HA2 -0.136 3.824 3.960 0.000 0.000 0.214 52 G HA3 -0.136 3.824 3.960 0.000 0.000 0.214 52 G C 0.937 175.836 174.900 -0.003 0.000 1.166 52 G CA 1.002 46.109 45.100 0.011 0.000 0.793 52 G HN 0.404 nan 8.290 nan 0.000 0.533 53 D N 0.053 120.448 120.400 -0.007 0.000 2.349 53 D HA 0.055 4.695 4.640 0.000 0.000 0.214 53 D C 2.260 178.513 176.300 -0.078 0.000 1.063 53 D CA -0.305 53.674 54.000 -0.035 0.000 0.847 53 D CB 0.557 41.341 40.800 -0.026 0.000 0.933 53 D HN 0.178 nan 8.370 nan 0.000 0.513 54 L N 1.993 123.183 121.223 -0.055 0.000 1.997 54 L HA -0.168 4.172 4.340 0.000 0.000 0.216 54 L C 2.194 178.998 176.870 -0.110 0.000 1.074 54 L CA 2.369 57.163 54.840 -0.076 0.000 0.763 54 L CB -1.153 40.916 42.059 0.018 0.000 0.890 54 L HN 0.088 nan 8.230 nan 0.000 0.434 55 G N -0.426 108.337 108.800 -0.061 0.000 2.574 55 G HA2 -0.354 3.606 3.960 0.000 0.000 0.220 55 G HA3 -0.354 3.606 3.960 0.000 0.000 0.220 55 G C 1.547 176.386 174.900 -0.102 0.000 1.173 55 G CA 1.391 46.455 45.100 -0.059 0.000 0.772 55 G HN 0.424 nan 8.290 nan 0.000 0.585 56 L N 0.412 121.565 121.223 -0.116 0.000 1.990 56 L HA -0.121 4.219 4.340 0.000 0.000 0.213 56 L C 3.223 179.959 176.870 -0.223 0.000 1.072 56 L CA 1.207 55.966 54.840 -0.135 0.000 0.755 56 L CB -0.978 41.013 42.059 -0.113 0.000 0.889 56 L HN 0.152 nan 8.230 nan 0.000 0.432 57 V N -0.043 119.650 119.914 -0.368 0.000 2.252 57 V HA -0.283 3.837 4.120 0.000 0.000 0.249 57 V C 1.624 177.395 176.094 -0.539 0.000 1.056 57 V CA 1.578 63.480 62.300 -0.664 0.000 1.022 57 V CB -0.672 30.478 31.823 -1.122 0.000 0.641 57 V HN 0.363 nan 8.190 nan 0.000 0.445 58 I N 0.481 120.832 120.570 -0.365 0.000 2.624 58 I HA 0.211 4.381 4.170 0.000 0.000 0.277 58 I C 0.978 177.038 176.117 -0.095 0.000 1.011 58 I CA 0.737 61.959 61.300 -0.131 0.000 2.219 58 I CB -0.812 37.212 38.000 0.039 0.000 1.499 58 I HN 0.311 nan 8.210 nan 0.000 0.955 59 A N 0.068 122.814 122.820 -0.124 0.000 1.792 59 A HA 0.072 4.392 4.320 0.000 0.000 0.189 59 A C 1.564 179.110 177.584 -0.063 0.000 1.926 59 A CA -0.005 51.985 52.037 -0.079 0.000 1.493 59 A CB -0.259 18.695 19.000 -0.076 0.000 1.554 59 A HN 0.521 nan 8.150 nan 0.000 0.340 60 C N 0.672 119.918 119.300 -0.091 0.000 2.495 60 C HA 0.365 4.825 4.460 0.000 0.000 0.275 60 C C 0.783 175.768 174.990 -0.009 0.000 1.392 60 C CA 0.483 59.473 59.018 -0.046 0.000 1.766 60 C CB -1.200 26.507 27.740 -0.055 0.000 1.933 60 C HN 0.487 nan 8.230 nan 0.000 0.519 61 L N 0.205 121.409 121.223 -0.032 0.000 2.679 61 L HA 0.272 4.612 4.340 0.000 0.000 0.238 61 L C -1.992 174.918 176.870 0.066 0.000 1.330 61 L CA -1.253 53.616 54.840 0.048 0.000 0.935 61 L CB 0.047 42.138 42.059 0.053 0.000 1.243 61 L HN -0.080 nan 8.230 nan 0.000 0.484 62 P HA -0.184 nan 4.420 nan 0.000 0.215 62 P C 0.630 177.842 177.300 -0.145 0.000 1.157 62 P CA 1.539 64.592 63.100 -0.078 0.000 0.874 62 P CB 0.024 31.647 31.700 -0.129 0.000 0.790 63 Y N -1.005 119.323 120.300 0.047 0.000 2.547 63 Y HA 0.362 4.912 4.550 -0.000 0.000 0.325 63 Y C 1.405 177.346 175.900 0.067 0.000 1.165 63 Y CA -0.793 57.336 58.100 0.047 0.000 1.300 63 Y CB -1.071 37.411 38.460 0.037 0.000 1.126 63 Y HN -0.077 nan 8.280 nan 0.000 0.513 64 A N 0.000 122.930 122.820 0.183 0.000 2.254 64 A HA 0.000 4.320 4.320 0.000 0.000 0.244 64 A CA 0.000 52.161 52.037 0.207 0.000 0.836 64 A CB 0.000 19.215 19.000 0.359 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486