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 2x2v_1_L DATA FIRST_RESID 2 DATA SEQUENCE AFLGAAIAAG LAAVAGAIAV AIIVKATIEG TTRQPELRGT LQTLMFIGVP DATA SEQUENCE LAEAVPIIAI VISLLILF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.442 177.584 -0.237 0.000 1.274 2 A CA 0.000 51.861 52.037 -0.293 0.000 0.836 2 A CB 0.000 18.706 19.000 -0.490 0.000 0.831 3 F N 0.494 120.409 119.950 -0.058 0.000 2.069 3 F HA -0.162 4.365 4.527 0.000 0.000 0.298 3 F C 2.193 177.965 175.800 -0.048 0.000 1.113 3 F CA 1.733 59.697 58.000 -0.060 0.000 1.214 3 F CB -0.193 38.779 39.000 -0.046 0.000 0.978 3 F HN 0.340 nan 8.300 nan 0.000 0.474 4 L N 0.807 122.121 121.223 0.151 0.000 2.046 4 L HA -0.076 4.265 4.340 0.000 0.000 0.208 4 L C 2.415 179.304 176.870 0.032 0.000 1.077 4 L CA 2.087 56.971 54.840 0.075 0.000 0.747 4 L CB -1.470 40.622 42.059 0.054 0.000 0.896 4 L HN 0.119 nan 8.230 nan 0.000 0.432 5 G N -1.127 107.675 108.800 0.004 0.000 2.433 5 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 5 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 5 G C 1.624 176.515 174.900 -0.015 0.000 1.186 5 G CA 0.957 46.047 45.100 -0.016 0.000 0.779 5 G HN 0.630 nan 8.290 nan 0.000 0.543 6 A N 1.032 123.837 122.820 -0.025 0.000 1.948 6 A HA 0.180 4.500 4.320 0.000 0.000 0.220 6 A C 2.753 180.336 177.584 -0.001 0.000 1.177 6 A CA 2.447 54.468 52.037 -0.026 0.000 0.636 6 A CB -0.676 18.293 19.000 -0.051 0.000 0.815 6 A HN 0.868 nan 8.150 nan 0.000 0.449 7 A N -0.676 122.155 122.820 0.018 0.000 2.014 7 A HA 0.100 4.420 4.320 0.000 0.000 0.218 7 A C 2.057 179.647 177.584 0.011 0.000 1.163 7 A CA 1.220 53.268 52.037 0.019 0.000 0.652 7 A CB -0.430 18.587 19.000 0.028 0.000 0.808 7 A HN 0.485 nan 8.150 nan 0.000 0.449 8 I N -0.450 120.126 120.570 0.009 0.000 2.286 8 I HA -0.182 3.988 4.170 0.000 0.000 0.245 8 I C 2.943 179.062 176.117 0.003 0.000 1.104 8 I CA 0.891 62.194 61.300 0.005 0.000 1.397 8 I CB -0.247 37.756 38.000 0.004 0.000 1.072 8 I HN 0.321 nan 8.210 nan 0.000 0.417 9 A N 0.761 123.581 122.820 0.000 0.000 1.908 9 A HA -0.207 4.113 4.320 0.000 0.000 0.218 9 A C 2.490 180.077 177.584 0.004 0.000 1.181 9 A CA 2.110 54.147 52.037 0.000 0.000 0.627 9 A CB -0.871 18.126 19.000 -0.004 0.000 0.818 9 A HN 0.434 nan 8.150 nan 0.000 0.445 10 A N -0.771 122.052 122.820 0.005 0.000 1.897 10 A HA 0.229 4.549 4.320 0.000 0.000 0.215 10 A C 2.414 180.004 177.584 0.009 0.000 1.181 10 A CA 1.720 53.763 52.037 0.009 0.000 0.620 10 A CB -1.314 17.692 19.000 0.010 0.000 0.821 10 A HN 0.705 nan 8.150 nan 0.000 0.443 11 G N -0.189 108.616 108.800 0.008 0.000 2.402 11 G HA2 -0.134 3.826 3.960 0.000 0.000 0.216 11 G HA3 -0.134 3.826 3.960 0.000 0.000 0.216 11 G C 1.558 176.462 174.900 0.006 0.000 1.162 11 G CA 0.996 46.101 45.100 0.007 0.000 0.777 11 G HN 0.402 nan 8.290 nan 0.000 0.539 12 L N 0.546 121.772 121.223 0.006 0.000 2.056 12 L HA -0.009 4.331 4.340 0.000 0.000 0.207 12 L C 3.420 180.294 176.870 0.006 0.000 1.078 12 L CA 0.891 55.734 54.840 0.005 0.000 0.749 12 L CB -0.427 41.635 42.059 0.004 0.000 0.901 12 L HN 0.312 nan 8.230 nan 0.000 0.433 13 A N 0.198 123.023 122.820 0.007 0.000 1.940 13 A HA -0.217 4.103 4.320 0.000 0.000 0.219 13 A C 2.511 180.102 177.584 0.010 0.000 1.176 13 A CA 1.881 53.924 52.037 0.009 0.000 0.631 13 A CB -0.630 18.377 19.000 0.011 0.000 0.814 13 A HN 0.423 nan 8.150 nan 0.000 0.446 14 A N -0.710 122.116 122.820 0.010 0.000 1.898 14 A HA 0.046 4.366 4.320 0.000 0.000 0.216 14 A C 2.232 179.822 177.584 0.008 0.000 1.181 14 A CA 1.712 53.755 52.037 0.010 0.000 0.620 14 A CB -0.852 18.154 19.000 0.010 0.000 0.819 14 A HN 0.384 nan 8.150 nan 0.000 0.442 15 V N -0.055 119.863 119.914 0.007 0.000 2.307 15 V HA -0.216 3.904 4.120 0.000 0.000 0.245 15 V C 3.050 179.148 176.094 0.005 0.000 1.045 15 V CA 1.801 64.105 62.300 0.005 0.000 1.024 15 V CB -1.366 30.459 31.823 0.004 0.000 0.651 15 V HN 0.616 nan 8.190 nan 0.000 0.449 16 A N 0.811 123.634 122.820 0.006 0.000 1.849 16 A HA -0.189 4.131 4.320 0.000 0.000 0.217 16 A C 2.460 180.048 177.584 0.007 0.000 1.202 16 A CA 2.425 54.466 52.037 0.006 0.000 0.629 16 A CB -1.554 17.450 19.000 0.007 0.000 0.834 16 A HN 0.521 nan 8.150 nan 0.000 0.447 17 G N -0.823 107.982 108.800 0.009 0.000 2.491 17 G HA2 -0.058 3.902 3.960 0.000 0.000 0.218 17 G HA3 -0.058 3.902 3.960 0.000 0.000 0.218 17 G C 1.805 176.711 174.900 0.010 0.000 1.180 17 G CA 1.978 47.085 45.100 0.011 0.000 0.774 17 G HN 0.958 nan 8.290 nan 0.000 0.562 18 A N 0.507 123.332 122.820 0.009 0.000 1.902 18 A HA 0.051 4.371 4.320 0.000 0.000 0.217 18 A C 2.351 179.938 177.584 0.004 0.000 1.181 18 A CA 1.499 53.540 52.037 0.008 0.000 0.623 18 A CB -0.240 18.765 19.000 0.007 0.000 0.818 18 A HN 0.300 nan 8.150 nan 0.000 0.443 19 I N -0.175 120.397 120.570 0.003 0.000 2.286 19 I HA -0.140 4.030 4.170 0.000 0.000 0.245 19 I C 2.926 179.043 176.117 -0.001 0.000 1.104 19 I CA 1.181 62.482 61.300 0.001 0.000 1.397 19 I CB -1.700 36.300 38.000 0.001 0.000 1.072 19 I HN 0.344 nan 8.210 nan 0.000 0.417 20 A N 1.087 123.908 122.820 0.001 0.000 1.865 20 A HA -0.174 4.146 4.320 0.000 0.000 0.217 20 A C 2.545 180.128 177.584 -0.002 0.000 1.191 20 A CA 2.210 54.247 52.037 0.000 0.000 0.623 20 A CB -1.063 17.939 19.000 0.004 0.000 0.826 20 A HN 0.237 nan 8.150 nan 0.000 0.444 21 V N -0.142 119.772 119.914 0.001 0.000 2.343 21 V HA -0.258 3.862 4.120 0.000 0.000 0.247 21 V C 3.051 179.139 176.094 -0.011 0.000 1.051 21 V CA 1.990 64.288 62.300 -0.002 0.000 1.036 21 V CB -1.382 30.444 31.823 0.006 0.000 0.654 21 V HN 0.643 nan 8.190 nan 0.000 0.451 22 A N 0.045 122.860 122.820 -0.007 0.000 1.883 22 A HA -0.207 4.113 4.320 0.000 0.000 0.217 22 A C 2.195 179.771 177.584 -0.015 0.000 1.186 22 A CA 2.104 54.135 52.037 -0.010 0.000 0.624 22 A CB -0.606 18.390 19.000 -0.006 0.000 0.822 22 A HN 0.500 nan 8.150 nan 0.000 0.444 23 I N -0.451 120.112 120.570 -0.012 0.000 2.208 23 I HA -0.283 3.887 4.170 0.000 0.000 0.245 23 I C 2.295 178.400 176.117 -0.021 0.000 1.097 23 I CA 1.444 62.736 61.300 -0.014 0.000 1.363 23 I CB -0.266 37.728 38.000 -0.010 0.000 1.051 23 I HN 0.328 nan 8.210 nan 0.000 0.413 24 I N -0.471 120.084 120.570 -0.024 0.000 2.286 24 I HA -0.214 3.956 4.170 0.000 0.000 0.245 24 I C 2.436 178.522 176.117 -0.052 0.000 1.104 24 I CA 0.941 62.220 61.300 -0.035 0.000 1.397 24 I CB -0.247 37.731 38.000 -0.035 0.000 1.072 24 I HN -0.015 nan 8.210 nan 0.000 0.417 25 V N 1.088 120.972 119.914 -0.051 0.000 2.343 25 V HA -0.296 3.824 4.120 0.000 0.000 0.247 25 V C 2.546 178.610 176.094 -0.049 0.000 1.051 25 V CA 1.758 64.021 62.300 -0.062 0.000 1.036 25 V CB -0.739 31.054 31.823 -0.050 0.000 0.654 25 V HN 0.415 nan 8.190 nan 0.000 0.451 26 K N 0.500 120.880 120.400 -0.034 0.000 2.032 26 K HA -0.232 4.088 4.320 0.000 0.000 0.209 26 K C 2.195 178.777 176.600 -0.030 0.000 1.048 26 K CA 1.866 58.136 56.287 -0.027 0.000 0.927 26 K CB -0.344 32.144 32.500 -0.020 0.000 0.712 26 K HN 0.424 nan 8.250 nan 0.000 0.441 27 A N 0.676 123.477 122.820 -0.032 0.000 1.902 27 A HA -0.138 4.182 4.320 0.000 0.000 0.217 27 A C 2.191 179.752 177.584 -0.039 0.000 1.181 27 A CA 2.296 54.315 52.037 -0.031 0.000 0.623 27 A CB -1.031 17.951 19.000 -0.030 0.000 0.818 27 A HN 0.489 nan 8.150 nan 0.000 0.443 28 T N 0.215 114.737 114.554 -0.054 0.000 2.788 28 T HA -0.083 4.267 4.350 0.000 0.000 0.268 28 T C 1.762 176.430 174.700 -0.054 0.000 1.044 28 T CA 1.494 63.553 62.100 -0.067 0.000 1.139 28 T CB -0.377 68.427 68.868 -0.107 0.000 0.867 28 T HN 0.428 nan 8.240 nan 0.000 0.454 29 I N 0.682 121.225 120.570 -0.046 0.000 2.286 29 I HA -0.107 4.063 4.170 0.000 0.000 0.245 29 I C 2.661 178.762 176.117 -0.026 0.000 1.104 29 I CA 1.263 62.543 61.300 -0.034 0.000 1.397 29 I CB -0.256 37.726 38.000 -0.029 0.000 1.072 29 I HN 0.252 nan 8.210 nan 0.000 0.417 30 E N 0.674 120.859 120.200 -0.024 0.000 2.077 30 E HA -0.169 4.181 4.350 0.000 0.000 0.193 30 E C 2.263 178.852 176.600 -0.018 0.000 0.989 30 E CA 1.219 57.607 56.400 -0.019 0.000 0.800 30 E CB -0.295 29.394 29.700 -0.017 0.000 0.746 30 E HN 0.575 nan 8.360 nan 0.000 0.452 31 G N 0.290 109.077 108.800 -0.023 0.000 2.421 31 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 31 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 31 G C 1.637 176.525 174.900 -0.019 0.000 1.171 31 G CA 1.360 46.447 45.100 -0.021 0.000 0.775 31 G HN 0.202 nan 8.290 nan 0.000 0.543 32 T N 1.025 115.565 114.554 -0.023 0.000 2.788 32 T HA -0.119 4.231 4.350 0.000 0.000 0.268 32 T C 2.605 177.296 174.700 -0.014 0.000 1.044 32 T CA 1.775 63.864 62.100 -0.019 0.000 1.139 32 T CB -0.524 68.330 68.868 -0.023 0.000 0.867 32 T HN 0.294 nan 8.240 nan 0.000 0.454 33 T N 1.564 116.110 114.554 -0.014 0.000 2.788 33 T HA -0.049 4.301 4.350 0.000 0.000 0.268 33 T C 2.114 176.809 174.700 -0.008 0.000 1.044 33 T CA 0.981 63.075 62.100 -0.010 0.000 1.139 33 T CB -0.104 68.758 68.868 -0.010 0.000 0.867 33 T HN 0.355 nan 8.240 nan 0.000 0.454 34 R N 0.213 120.708 120.500 -0.009 0.000 2.127 34 R HA 0.133 4.473 4.340 0.000 0.000 0.217 34 R C 0.430 176.726 176.300 -0.006 0.000 1.074 34 R CA 0.749 56.845 56.100 -0.008 0.000 0.991 34 R CB 0.328 30.623 30.300 -0.008 0.000 0.895 34 R HN 0.238 nan 8.270 nan 0.000 0.450 35 Q N -0.610 119.185 119.800 -0.007 0.000 3.429 35 Q HA 0.194 4.534 4.340 0.000 0.000 0.237 35 Q C -2.333 173.664 176.000 -0.006 0.000 0.932 35 Q CA -1.599 54.200 55.803 -0.006 0.000 0.731 35 Q CB 1.819 30.554 28.738 -0.006 0.000 1.383 35 Q HN 0.004 nan 8.270 nan 0.000 0.446 36 P HA -0.216 nan 4.420 nan 0.000 0.218 36 P C 1.144 178.443 177.300 -0.002 0.000 1.146 36 P CA 1.368 64.466 63.100 -0.004 0.000 0.813 36 P CB 0.412 32.110 31.700 -0.002 0.000 0.778 37 E N -0.166 120.034 120.200 -0.001 0.000 2.482 37 E HA -0.071 4.279 4.350 0.000 0.000 0.196 37 E C 1.382 177.983 176.600 0.001 0.000 1.047 37 E CA 0.694 57.095 56.400 0.001 0.000 0.869 37 E CB -0.977 28.724 29.700 0.001 0.000 0.836 37 E HN 0.336 nan 8.360 nan 0.000 0.520 38 L N 0.549 121.771 121.223 -0.001 0.000 2.628 38 L HA 0.264 4.604 4.340 0.000 0.000 0.229 38 L C 2.491 179.359 176.870 -0.003 0.000 1.137 38 L CA -0.269 54.570 54.840 -0.002 0.000 0.909 38 L CB -0.183 41.873 42.059 -0.005 0.000 1.137 38 L HN 0.021 nan 8.230 nan 0.000 0.470 39 R N 1.236 121.735 120.500 -0.003 0.000 2.162 39 R HA -0.247 4.093 4.340 0.000 0.000 0.245 39 R C 2.109 178.409 176.300 0.001 0.000 1.129 39 R CA 2.323 58.421 56.100 -0.004 0.000 0.940 39 R CB -0.586 29.715 30.300 0.002 0.000 0.875 39 R HN 0.406 nan 8.270 nan 0.000 0.437 40 G N -1.199 107.609 108.800 0.013 0.000 2.418 40 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 40 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 40 G C 1.373 176.289 174.900 0.026 0.000 1.158 40 G CA 1.226 46.343 45.100 0.029 0.000 0.771 40 G HN 0.407 nan 8.290 nan 0.000 0.545 41 T N 1.234 115.797 114.554 0.014 0.000 2.777 41 T HA 0.013 4.363 4.350 0.000 0.000 0.266 41 T C 2.413 177.112 174.700 -0.002 0.000 1.040 41 T CA 0.770 62.877 62.100 0.011 0.000 1.141 41 T CB -0.158 68.713 68.868 0.007 0.000 0.868 41 T HN 0.152 nan 8.240 nan 0.000 0.444 42 L N 0.681 121.895 121.223 -0.016 0.000 2.156 42 L HA -0.032 4.308 4.340 0.000 0.000 0.208 42 L C 2.822 179.648 176.870 -0.074 0.000 1.095 42 L CA 1.093 55.910 54.840 -0.038 0.000 0.770 42 L CB -0.557 41.478 42.059 -0.040 0.000 0.914 42 L HN 0.294 nan 8.230 nan 0.000 0.439 43 Q N -0.041 119.715 119.800 -0.075 0.000 2.084 43 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 43 Q C 2.081 178.003 176.000 -0.130 0.000 0.978 43 Q CA 2.139 57.848 55.803 -0.157 0.000 0.844 43 Q CB 0.063 28.767 28.738 -0.055 0.000 0.898 43 Q HN 0.418 nan 8.270 nan 0.000 0.426 44 T N 1.360 115.933 114.554 0.032 0.000 2.746 44 T HA -0.122 4.228 4.350 0.000 0.000 0.267 44 T C 1.795 176.531 174.700 0.059 0.000 1.039 44 T CA 1.091 63.259 62.100 0.114 0.000 1.142 44 T CB -0.199 68.725 68.868 0.093 0.000 0.866 44 T HN 0.248 nan 8.240 nan 0.000 0.444 45 L N 0.510 121.734 121.223 0.003 0.000 2.042 45 L HA -0.134 4.206 4.340 0.000 0.000 0.210 45 L C 2.676 179.522 176.870 -0.040 0.000 1.076 45 L CA 1.402 56.236 54.840 -0.011 0.000 0.749 45 L CB -0.564 41.482 42.059 -0.021 0.000 0.893 45 L HN 0.329 nan 8.230 nan 0.000 0.432 46 M N -0.545 118.979 119.600 -0.127 0.000 2.117 46 M HA -0.247 4.233 4.480 0.000 0.000 0.262 46 M C 2.147 178.350 176.300 -0.162 0.000 1.065 46 M CA 2.020 57.193 55.300 -0.211 0.000 1.114 46 M CB -0.130 32.233 32.600 -0.395 0.000 1.361 46 M HN 0.087 nan 8.290 nan 0.000 0.408 47 F N -0.186 119.766 119.950 0.002 0.000 2.407 47 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 47 F C 1.933 177.734 175.800 0.002 0.000 1.097 47 F CA 0.425 58.426 58.000 0.002 0.000 1.422 47 F CB -0.108 38.893 39.000 0.002 0.000 1.067 47 F HN 0.145 nan 8.300 nan 0.000 0.539 48 I N -0.691 119.970 120.570 0.151 0.000 2.480 48 I HA -0.090 4.080 4.170 0.000 0.000 0.251 48 I C 2.677 178.830 176.117 0.060 0.000 1.124 48 I CA 1.197 62.551 61.300 0.090 0.000 1.444 48 I CB -0.777 37.260 38.000 0.061 0.000 1.098 48 I HN 0.110 nan 8.210 nan 0.000 0.428 49 G N 0.354 109.176 108.800 0.038 0.000 2.396 49 G HA2 -0.109 3.851 3.960 0.000 0.000 0.214 49 G HA3 -0.109 3.851 3.960 0.000 0.000 0.214 49 G C 1.708 176.623 174.900 0.024 0.000 1.166 49 G CA 0.366 45.477 45.100 0.019 0.000 0.793 49 G HN 0.151 nan 8.290 nan 0.000 0.533 50 V N 2.125 122.059 119.914 0.033 0.000 2.255 50 V HA -0.131 3.989 4.120 0.000 0.000 0.247 50 V C 0.409 176.532 176.094 0.048 0.000 1.051 50 V CA 2.449 64.773 62.300 0.040 0.000 1.018 50 V CB -0.979 30.879 31.823 0.059 0.000 0.641 50 V HN 0.274 nan 8.190 nan 0.000 0.445 51 P HA -0.142 nan 4.420 nan 0.000 0.215 51 P C 1.958 179.279 177.300 0.034 0.000 1.153 51 P CA 1.484 64.613 63.100 0.049 0.000 0.853 51 P CB -0.072 31.661 31.700 0.054 0.000 0.788 52 L N -1.018 120.224 121.223 0.032 0.000 2.012 52 L HA -0.198 4.142 4.340 0.000 0.000 0.210 52 L C 2.485 179.366 176.870 0.018 0.000 1.073 52 L CA 1.844 56.697 54.840 0.023 0.000 0.748 52 L CB -1.272 40.799 42.059 0.020 0.000 0.891 52 L HN -0.037 nan 8.230 nan 0.000 0.431 53 A N -0.694 122.137 122.820 0.018 0.000 1.930 53 A HA -0.155 4.165 4.320 0.000 0.000 0.217 53 A C 2.072 179.665 177.584 0.015 0.000 1.175 53 A CA 1.238 53.284 52.037 0.014 0.000 0.627 53 A CB -0.280 18.727 19.000 0.011 0.000 0.815 53 A HN 0.353 nan 8.150 nan 0.000 0.443 54 E N -0.079 120.133 120.200 0.020 0.000 2.511 54 E HA 0.087 4.437 4.350 0.000 0.000 0.196 54 E C 2.037 178.648 176.600 0.019 0.000 1.066 54 E CA 0.662 57.074 56.400 0.021 0.000 0.871 54 E CB -0.213 29.503 29.700 0.026 0.000 0.863 54 E HN 0.603 nan 8.360 nan 0.000 0.520 55 A N 0.892 123.723 122.820 0.018 0.000 1.858 55 A HA -0.136 4.184 4.320 0.000 0.000 0.216 55 A C 2.480 180.073 177.584 0.014 0.000 1.190 55 A CA 1.344 53.391 52.037 0.016 0.000 0.617 55 A CB -0.565 18.444 19.000 0.015 0.000 0.827 55 A HN 0.143 nan 8.150 nan 0.000 0.443 56 V N 0.289 120.210 119.914 0.012 0.000 2.453 56 V HA -0.095 4.025 4.120 0.000 0.000 0.247 56 V C -0.351 175.750 176.094 0.011 0.000 1.048 56 V CA 1.971 64.277 62.300 0.011 0.000 1.049 56 V CB -1.449 30.379 31.823 0.009 0.000 0.672 56 V HN 0.349 nan 8.190 nan 0.000 0.457 57 P HA -0.134 nan 4.420 nan 0.000 0.216 57 P C 1.803 179.112 177.300 0.015 0.000 1.150 57 P CA 1.582 64.690 63.100 0.013 0.000 0.837 57 P CB -0.012 31.696 31.700 0.013 0.000 0.786 58 I N -1.435 119.145 120.570 0.017 0.000 2.252 58 I HA -0.200 3.970 4.170 0.000 0.000 0.245 58 I C 2.240 178.368 176.117 0.019 0.000 1.102 58 I CA 1.219 62.531 61.300 0.019 0.000 1.385 58 I CB -0.492 37.519 38.000 0.019 0.000 1.064 58 I HN -0.132 nan 8.210 nan 0.000 0.414 59 I N 0.895 121.475 120.570 0.016 0.000 2.163 59 I HA -0.303 3.867 4.170 0.000 0.000 0.243 59 I C 2.814 178.940 176.117 0.015 0.000 1.085 59 I CA 1.387 62.696 61.300 0.015 0.000 1.347 59 I CB -0.589 37.418 38.000 0.012 0.000 1.044 59 I HN 0.181 nan 8.210 nan 0.000 0.408 60 A N 1.033 123.861 122.820 0.013 0.000 1.978 60 A HA -0.188 4.132 4.320 0.000 0.000 0.220 60 A C 2.262 179.854 177.584 0.013 0.000 1.170 60 A CA 1.450 53.493 52.037 0.011 0.000 0.636 60 A CB -0.615 18.390 19.000 0.009 0.000 0.810 60 A HN 0.346 nan 8.150 nan 0.000 0.448 61 I N -0.320 120.260 120.570 0.018 0.000 2.315 61 I HA -0.146 4.024 4.170 0.000 0.000 0.248 61 I C 2.437 178.572 176.117 0.031 0.000 1.117 61 I CA 1.063 62.377 61.300 0.023 0.000 1.404 61 I CB -1.071 36.945 38.000 0.027 0.000 1.071 61 I HN 0.153 nan 8.210 nan 0.000 0.419 62 V N 1.004 120.937 119.914 0.031 0.000 2.358 62 V HA -0.221 3.899 4.120 0.000 0.000 0.246 62 V C 2.444 178.559 176.094 0.036 0.000 1.047 62 V CA 1.427 63.751 62.300 0.039 0.000 1.035 62 V CB -0.255 31.587 31.823 0.032 0.000 0.658 62 V HN 0.267 nan 8.190 nan 0.000 0.452 63 I N 0.112 120.695 120.570 0.021 0.000 2.315 63 I HA -0.225 3.945 4.170 0.000 0.000 0.248 63 I C 2.734 178.852 176.117 0.001 0.000 1.117 63 I CA 1.657 62.964 61.300 0.011 0.000 1.404 63 I CB -0.378 37.625 38.000 0.005 0.000 1.071 63 I HN 0.392 nan 8.210 nan 0.000 0.419 64 S N 1.327 117.027 115.700 0.000 0.000 2.359 64 S HA -0.191 4.279 4.470 0.000 0.000 0.224 64 S C 2.056 176.634 174.600 -0.038 0.000 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