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 3i1t_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 0.000 177.331 177.300 0.051 0.000 1.155 1 P CA 0.000 63.118 63.100 0.031 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 K N 1.799 122.238 120.400 0.064 0.000 2.368 2 K HA 0.422 4.742 4.320 0.000 0.000 0.282 2 K C 0.449 177.140 176.600 0.152 0.000 1.035 2 K CA -0.615 55.748 56.287 0.126 0.000 0.973 2 K CB 1.318 33.893 32.500 0.126 0.000 0.957 2 K HN 0.223 nan 8.250 nan 0.000 0.474 3 I N 1.955 122.664 120.570 0.232 0.000 3.115 3 I HA -0.217 3.953 4.170 0.000 0.000 0.315 3 I C 0.539 176.766 176.117 0.183 0.000 1.211 3 I CA 0.859 62.281 61.300 0.204 0.000 1.453 3 I CB 0.103 38.225 38.000 0.203 0.000 1.307 3 I HN 0.616 nan 8.210 nan 0.000 0.568 4 K N 3.509 123.974 120.400 0.108 0.000 2.274 4 K HA 0.327 4.647 4.320 0.000 0.000 0.262 4 K C -0.749 175.895 176.600 0.073 0.000 0.961 4 K CA -0.495 55.831 56.287 0.065 0.000 0.833 4 K CB 1.393 33.913 32.500 0.033 0.000 1.102 4 K HN 0.500 nan 8.250 nan 0.000 0.436 5 T N 2.123 116.719 114.554 0.070 0.000 2.869 5 T HA 0.074 4.424 4.350 0.000 0.000 0.295 5 T C 0.072 174.794 174.700 0.037 0.000 0.987 5 T CA -0.569 61.572 62.100 0.068 0.000 1.109 5 T CB 0.843 69.755 68.868 0.074 0.000 0.932 5 T HN 0.234 nan 8.240 nan 0.000 0.518 6 V N 5.524 125.456 119.914 0.031 0.000 2.399 6 V HA -0.004 4.116 4.120 0.000 0.000 0.245 6 V C 1.889 177.997 176.094 0.024 0.000 1.089 6 V CA 0.113 62.427 62.300 0.024 0.000 1.196 6 V CB -0.720 31.116 31.823 0.022 0.000 1.221 6 V HN 0.654 nan 8.190 nan 0.000 0.482 7 R N 4.024 124.534 120.500 0.016 0.000 2.133 7 R HA -0.150 4.190 4.340 0.000 0.000 0.247 7 R C 2.152 178.454 176.300 0.005 0.000 1.151 7 R CA 1.846 57.951 56.100 0.009 0.000 0.971 7 R CB -1.017 29.284 30.300 0.002 0.000 0.866 7 R HN 0.701 nan 8.270 nan 0.000 0.447 8 G N -0.550 108.255 108.800 0.007 0.000 2.628 8 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 8 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 8 G C 1.518 176.418 174.900 -0.001 0.000 1.240 8 G CA 1.499 46.598 45.100 -0.001 0.000 0.792 8 G HN 0.498 nan 8.290 nan 0.000 0.593 9 A N 0.891 123.747 122.820 0.060 0.000 1.978 9 A HA 0.212 4.532 4.320 0.000 0.000 0.220 9 A C 2.733 180.403 177.584 0.142 0.000 1.170 9 A CA 2.357 54.506 52.037 0.187 0.000 0.636 9 A CB -0.729 18.446 19.000 0.292 0.000 0.810 9 A HN 1.064 nan 8.150 nan 0.000 0.448 10 A N -0.737 122.121 122.820 0.064 0.000 2.172 10 A HA -0.062 4.258 4.320 0.000 0.000 0.216 10 A C 1.845 179.425 177.584 -0.006 0.000 1.154 10 A CA 1.484 53.543 52.037 0.037 0.000 0.701 10 A CB -0.285 18.731 19.000 0.026 0.000 0.789 10 A HN 0.548 nan 8.150 nan 0.000 0.465 11 K N -0.697 119.672 120.400 -0.051 0.000 2.358 11 K HA 0.092 4.412 4.320 0.000 0.000 0.197 11 K C 0.573 177.078 176.600 -0.158 0.000 1.025 11 K CA 0.041 56.281 56.287 -0.077 0.000 1.104 11 K CB 0.418 32.883 32.500 -0.059 0.000 0.855 11 K HN 0.444 nan 8.250 nan 0.000 0.531 12 R N -0.071 120.241 120.500 -0.313 0.000 2.549 12 R HA 0.226 4.566 4.340 0.000 0.000 0.399 12 R C -0.764 175.052 176.300 -0.806 0.000 0.964 12 R CA -0.200 55.578 56.100 -0.536 0.000 1.173 12 R CB 0.087 29.993 30.300 -0.657 0.000 1.535 12 R HN -0.104 nan 8.270 nan 0.000 0.551 13 F N 1.378 121.318 119.950 -0.017 0.000 2.561 13 F HA 0.530 5.057 4.527 -0.000 0.000 0.313 13 F C 0.034 175.845 175.800 0.018 0.000 1.126 13 F CA -1.227 56.757 58.000 -0.028 0.000 0.918 13 F CB 2.260 41.103 39.000 -0.261 0.000 1.199 13 F HN -0.264 nan 8.300 nan 0.000 0.444 14 K N 4.142 124.750 120.400 0.346 0.000 2.615 14 K HA 0.298 4.618 4.320 0.000 0.000 0.249 14 K C -0.917 175.905 176.600 0.370 0.000 0.977 14 K CA -0.474 55.980 56.287 0.278 0.000 0.833 14 K CB 2.197 34.795 32.500 0.164 0.000 1.208 14 K HN 0.821 nan 8.250 nan 0.000 0.443 15 K N 1.066 121.708 120.400 0.403 0.000 2.143 15 K HA 0.180 4.500 4.320 0.000 0.000 0.239 15 K C 0.539 177.209 176.600 0.116 0.000 1.048 15 K CA 0.523 56.992 56.287 0.303 0.000 0.867 15 K CB 0.560 33.222 32.500 0.270 0.000 1.088 15 K HN 0.841 nan 8.250 nan 0.000 0.510 16 T N -3.108 111.452 114.554 0.011 0.000 2.512 16 T HA 0.333 4.683 4.350 0.000 0.000 0.211 16 T C 0.692 175.383 174.700 -0.015 0.000 0.767 16 T CA -0.384 61.718 62.100 0.004 0.000 1.287 16 T CB 0.472 69.336 68.868 -0.005 0.000 1.656 16 T HN 0.449 nan 8.240 nan 0.000 0.479 17 G N 0.768 109.554 108.800 -0.023 0.000 4.084 17 G HA2 0.543 4.503 3.960 0.000 0.000 0.293 17 G HA3 0.543 4.503 3.960 0.000 0.000 0.293 17 G C -0.292 174.581 174.900 -0.044 0.000 1.303 17 G CA -0.201 44.884 45.100 -0.025 0.000 1.289 17 G HN 0.753 nan 8.290 nan 0.000 0.609 18 K N -2.000 118.355 120.400 -0.075 0.000 3.423 18 K HA 0.275 4.595 4.320 0.000 0.000 0.374 18 K C 1.203 177.688 176.600 -0.191 0.000 1.110 18 K CA 0.174 56.399 56.287 -0.103 0.000 0.868 18 K CB -0.546 31.905 32.500 -0.082 0.000 1.445 18 K HN 0.214 nan 8.250 nan 0.000 0.454 19 G N 0.707 109.376 108.800 -0.219 0.000 2.562 19 G HA2 -0.106 3.854 3.960 0.000 0.000 0.223 19 G HA3 -0.106 3.854 3.960 0.000 0.000 0.223 19 G C 0.772 175.273 174.900 -0.665 0.000 1.102 19 G CA 0.926 45.801 45.100 -0.374 0.000 0.742 19 G HN 0.838 nan 8.290 nan 0.000 0.587 20 G N -1.256 107.302 108.800 -0.403 0.000 2.670 20 G HA2 0.239 4.199 3.960 0.000 0.000 0.233 20 G HA3 0.239 4.199 3.960 0.000 0.000 0.233 20 G C 0.076 174.701 174.900 -0.457 0.000 1.251 20 G CA -0.376 44.528 45.100 -0.327 0.000 0.849 20 G HN 0.226 nan 8.290 nan 0.000 0.588 21 F N -0.443 119.557 119.950 0.084 0.000 2.798 21 F HA 0.322 4.849 4.527 0.000 0.000 0.328 21 F C 1.076 177.007 175.800 0.219 0.000 1.098 21 F CA -0.574 57.510 58.000 0.140 0.000 1.172 21 F CB 0.536 39.601 39.000 0.108 0.000 1.072 21 F HN 0.395 nan 8.300 nan 0.000 0.555 22 K N 2.310 122.901 120.400 0.318 0.000 5.307 22 K HA -0.253 4.067 4.320 0.000 0.000 0.461 22 K C -0.201 176.551 176.600 0.254 0.000 1.070 22 K CA 0.550 56.959 56.287 0.205 0.000 1.173 22 K CB -0.703 31.871 32.500 0.123 0.000 1.918 22 K HN 0.683 nan 8.250 nan 0.000 0.321 23 H N 0.528 119.735 119.070 0.227 0.000 3.209 23 H HA 0.546 5.102 4.556 0.000 0.000 0.225 23 H C 0.438 175.818 175.328 0.086 0.000 1.599 23 H CA -0.900 55.244 56.048 0.160 0.000 1.691 23 H CB 0.517 30.416 29.762 0.228 0.000 1.473 23 H HN 0.173 nan 8.280 nan 0.000 0.981 24 K N -0.723 119.764 120.400 0.144 0.000 2.642 24 K HA 0.296 4.616 4.320 0.000 0.000 0.273 24 K C -0.711 175.995 176.600 0.178 0.000 1.029 24 K CA -0.664 55.688 56.287 0.109 0.000 1.071 24 K CB 0.626 33.170 32.500 0.073 0.000 1.451 24 K HN 0.711 nan 8.250 nan 0.000 0.559 25 H N -0.156 118.957 119.070 0.072 0.000 2.823 25 H HA 0.296 4.852 4.556 -0.000 0.000 0.332 25 H C -0.519 174.856 175.328 0.078 0.000 0.980 25 H CA -0.538 55.568 56.048 0.096 0.000 1.286 25 H CB 1.745 31.538 29.762 0.051 0.000 1.541 25 H HN 0.703 nan 8.280 nan 0.000 0.521 26 A N 2.717 125.611 122.820 0.124 0.000 2.407 26 A HA -0.013 4.307 4.320 0.000 0.000 0.257 26 A C 0.921 178.573 177.584 0.114 0.000 1.131 26 A CA 0.355 52.448 52.037 0.094 0.000 0.803 26 A CB -0.067 18.969 19.000 0.061 0.000 1.083 26 A HN 1.079 nan 8.150 nan 0.000 0.512 27 N N -1.915 116.843 118.700 0.096 0.000 2.746 27 N HA -0.135 4.605 4.740 0.000 0.000 0.250 27 N C -0.867 174.699 175.510 0.093 0.000 1.055 27 N CA 0.765 53.873 53.050 0.097 0.000 0.699 27 N CB -0.762 37.781 38.487 0.094 0.000 0.919 27 N HN 0.692 nan 8.380 nan 0.000 0.548 28 L N 0.835 122.107 121.223 0.081 0.000 2.434 28 L HA 0.203 4.543 4.340 0.000 0.000 0.255 28 L C 0.190 177.072 176.870 0.020 0.000 1.248 28 L CA -0.184 54.689 54.840 0.055 0.000 0.870 28 L CB 0.210 42.304 42.059 0.058 0.000 1.029 28 L HN 0.483 nan 8.230 nan 0.000 0.514 29 R N -2.081 118.421 120.500 0.002 0.000 2.246 29 R HA 0.159 4.499 4.340 0.000 0.000 0.080 29 R C -0.189 176.019 176.300 -0.153 0.000 0.556 29 R CA -0.338 55.713 56.100 -0.083 0.000 1.118 29 R CB -0.110 30.110 30.300 -0.133 0.000 1.062 29 R HN 0.466 nan 8.270 nan 0.000 0.514 30 H N 0.971 120.049 119.070 0.012 0.000 4.661 30 H HA 0.510 5.066 4.556 0.000 0.000 0.141 30 H C 0.026 175.360 175.328 0.010 0.000 1.436 30 H CA -0.183 55.870 56.048 0.010 0.000 1.052 30 H CB 0.430 30.198 29.762 0.010 0.000 1.383 30 H HN -0.144 nan 8.280 nan 0.000 0.422 31 I N 2.474 123.168 120.570 0.207 0.000 2.598 31 I HA -0.057 4.113 4.170 0.000 0.000 0.284 31 I C -0.076 176.085 176.117 0.074 0.000 1.140 31 I CA 0.893 62.251 61.300 0.097 0.000 1.420 31 I CB 0.465 38.499 38.000 0.057 0.000 1.387 31 I HN 0.350 nan 8.210 nan 0.000 0.553 32 L N 4.686 125.940 121.223 0.051 0.000 3.520 32 L HA 0.069 4.409 4.340 0.000 0.000 0.323 32 L C 1.495 178.382 176.870 0.028 0.000 1.246 32 L CA 0.083 54.947 54.840 0.039 0.000 1.085 32 L CB 0.521 42.600 42.059 0.032 0.000 1.477 32 L HN 0.662 nan 8.230 nan 0.000 0.624 33 T N 0.678 115.248 114.554 0.027 0.000 2.852 33 T HA -0.093 4.257 4.350 0.000 0.000 0.256 33 T C 1.781 176.492 174.700 0.019 0.000 1.038 33 T CA 1.800 63.912 62.100 0.020 0.000 1.141 33 T CB 0.201 69.081 68.868 0.019 0.000 0.869 33 T HN 0.444 nan 8.240 nan 0.000 0.439 34 K N 0.631 121.043 120.400 0.020 0.000 2.288 34 K HA 0.096 4.416 4.320 0.000 0.000 0.201 34 K C 0.657 177.269 176.600 0.020 0.000 1.048 34 K CA 0.435 56.733 56.287 0.018 0.000 0.956 34 K CB 0.014 32.524 32.500 0.016 0.000 0.746 34 K HN 0.114 nan 8.250 nan 0.000 0.461 35 K N 2.014 122.428 120.400 0.024 0.000 2.451 35 K HA 0.137 4.457 4.320 0.000 0.000 0.280 35 K C 0.098 176.713 176.600 0.024 0.000 1.020 35 K CA 0.178 56.481 56.287 0.027 0.000 1.008 35 K CB 0.845 33.364 32.500 0.032 0.000 0.917 35 K HN 0.262 nan 8.250 nan 0.000 0.478 36 A N 2.482 125.317 122.820 0.025 0.000 2.445 36 A HA 0.068 4.388 4.320 0.000 0.000 0.242 36 A C 1.632 179.233 177.584 0.029 0.000 1.075 36 A CA 0.129 52.181 52.037 0.025 0.000 0.777 36 A CB 0.103 19.119 19.000 0.026 0.000 1.013 36 A HN 0.829 nan 8.150 nan 0.000 0.493 37 T N 0.117 114.685 114.554 0.024 0.000 2.746 37 T HA -0.216 4.134 4.350 0.000 0.000 0.267 37 T C 1.771 176.492 174.700 0.034 0.000 1.039 37 T CA 1.608 63.721 62.100 0.021 0.000 1.142 37 T CB -0.365 68.511 68.868 0.013 0.000 0.866 37 T HN 0.751 nan 8.240 nan 0.000 0.444 38 K N 1.555 121.987 120.400 0.052 0.000 1.977 38 K HA -0.229 4.091 4.320 0.000 0.000 0.218 38 K C 2.679 179.376 176.600 0.160 0.000 1.051 38 K CA 1.765 58.115 56.287 0.105 0.000 0.953 38 K CB -0.434 32.122 32.500 0.095 0.000 0.727 38 K HN 0.350 nan 8.250 nan 0.000 0.445 39 R N 0.784 121.346 120.500 0.102 0.000 2.185 39 R HA -0.166 4.174 4.340 0.000 0.000 0.247 39 R C 1.880 178.232 176.300 0.087 0.000 1.159 39 R CA 1.885 58.036 56.100 0.085 0.000 0.988 39 R CB 0.032 30.359 30.300 0.045 0.000 0.871 39 R HN 0.291 nan 8.270 nan 0.000 0.458 40 K N -0.501 119.935 120.400 0.061 0.000 2.099 40 K HA -0.006 4.314 4.320 0.000 0.000 0.203 40 K C 2.131 178.733 176.600 0.003 0.000 1.047 40 K CA 0.239 56.544 56.287 0.030 0.000 0.963 40 K CB -0.199 32.312 32.500 0.018 0.000 0.759 40 K HN -0.005 nan 8.250 nan 0.000 0.451 41 R N 1.134 121.631 120.500 -0.006 0.000 2.211 41 R HA -0.159 4.181 4.340 0.000 0.000 0.240 41 R C 0.984 177.186 176.300 -0.163 0.000 1.144 41 R CA 1.648 57.698 56.100 -0.084 0.000 0.992 41 R CB -0.200 30.041 30.300 -0.099 0.000 0.869 41 R HN 0.389 nan 8.270 nan 0.000 0.462 42 H N -1.559 117.473 119.070 -0.064 0.000 2.563 42 H HA 0.078 4.634 4.556 0.000 0.000 0.264 42 H C 0.812 176.031 175.328 -0.182 0.000 0.957 42 H CA 0.260 56.255 56.048 -0.088 0.000 1.173 42 H CB 0.531 30.264 29.762 -0.049 0.000 1.420 42 H HN 0.003 nan 8.280 nan 0.000 0.551 43 L N -0.166 121.005 121.223 -0.086 0.000 2.607 43 L HA 0.148 4.488 4.340 0.000 0.000 0.228 43 L C 1.859 178.551 176.870 -0.297 0.000 1.123 43 L CA 0.768 55.449 54.840 -0.266 0.000 0.890 43 L CB -0.078 41.944 42.059 -0.061 0.000 1.103 43 L HN 0.115 nan 8.230 nan 0.000 0.468 44 R N 0.216 120.602 120.500 -0.189 0.000 2.052 44 R HA 0.071 4.412 4.340 0.000 0.000 0.226 44 R C -1.174 175.040 176.300 -0.144 0.000 1.145 44 R CA 0.188 56.208 56.100 -0.133 0.000 0.952 44 R CB -1.342 28.904 30.300 -0.090 0.000 0.847 44 R HN 0.253 nan 8.270 nan 0.000 0.431 45 P HA -0.024 nan 4.420 nan 0.000 0.267 45 P C -1.367 175.870 177.300 -0.106 0.000 1.201 45 P CA 0.528 63.566 63.100 -0.103 0.000 0.775 45 P CB 0.490 32.137 31.700 -0.087 0.000 0.854 46 K N 0.645 121.029 120.400 -0.026 0.000 2.323 46 K HA 0.767 5.087 4.320 0.000 0.000 0.259 46 K C -0.456 176.136 176.600 -0.013 0.000 0.947 46 K CA -0.831 55.470 56.287 0.023 0.000 0.819 46 K CB 1.837 34.340 32.500 0.005 0.000 1.109 46 K HN 0.427 nan 8.250 nan 0.000 0.429 47 A N 3.554 126.349 122.820 -0.042 0.000 2.352 47 A HA 0.821 5.141 4.320 0.000 0.000 0.299 47 A C -0.223 177.276 177.584 -0.141 0.000 1.160 47 A CA -1.018 50.993 52.037 -0.043 0.000 0.933 47 A CB 0.589 19.627 19.000 0.064 0.000 1.387 47 A HN 0.884 nan 8.150 nan 0.000 0.487 48 M N 0.225 119.875 119.600 0.084 0.000 2.706 48 M HA 0.631 5.111 4.480 0.000 0.000 0.304 48 M C 0.226 176.744 176.300 0.363 0.000 1.217 48 M CA -0.695 54.777 55.300 0.287 0.000 0.922 48 M CB 0.442 33.145 32.600 0.172 0.000 1.637 48 M HN 0.974 nan 8.290 nan 0.000 0.492 49 V N 0.971 121.095 119.914 0.349 0.000 3.432 49 V HA 0.394 4.514 4.120 0.000 0.000 0.304 49 V C 0.122 176.268 176.094 0.085 0.000 1.107 49 V CA 0.003 62.388 62.300 0.142 0.000 1.153 49 V CB 0.514 32.367 31.823 0.050 0.000 1.072 49 V HN 1.028 nan 8.190 nan 0.000 0.485 50 S N 0.612 116.334 115.700 0.038 0.000 2.399 50 S HA 0.518 4.988 4.470 0.000 0.000 0.215 50 S C 0.039 174.642 174.600 0.004 0.000 1.456 50 S CA -0.158 58.057 58.200 0.026 0.000 1.199 50 S CB 0.876 64.095 63.200 0.033 0.000 1.063 50 S HN 1.217 nan 8.310 nan 0.000 0.476 51 K N 2.496 122.893 120.400 -0.005 0.000 10.881 51 K HA -0.328 3.992 4.320 0.000 0.000 0.508 51 K C 1.767 178.360 176.600 -0.013 0.000 0.426 51 K CA 2.497 58.777 56.287 -0.012 0.000 1.827 51 K CB -1.891 30.604 32.500 -0.009 0.000 0.800 51 K HN 0.738 nan 8.250 nan 0.000 1.232 52 G N 0.186 108.980 108.800 -0.010 0.000 2.649 52 G HA2 -0.386 3.574 3.960 0.000 0.000 0.220 52 G HA3 -0.386 3.574 3.960 0.000 0.000 0.220 52 G C 1.094 175.983 174.900 -0.018 0.000 1.189 52 G CA 1.920 47.012 45.100 -0.012 0.000 0.777 52 G HN 0.672 nan 8.290 nan 0.000 0.602 53 D N 0.195 120.581 120.400 -0.023 0.000 2.144 53 D HA -0.060 4.580 4.640 0.000 0.000 0.200 53 D C 2.429 178.702 176.300 -0.045 0.000 0.978 53 D CA 0.665 54.640 54.000 -0.041 0.000 0.833 53 D CB -0.471 40.297 40.800 -0.054 0.000 0.961 53 D HN 0.253 nan 8.370 nan 0.000 0.470 54 L N 1.649 122.859 121.223 -0.022 0.000 2.010 54 L HA -0.162 4.178 4.340 0.000 0.000 0.219 54 L C 2.209 179.087 176.870 0.013 0.000 1.077 54 L CA 2.427 57.272 54.840 0.008 0.000 0.773 54 L CB -1.094 40.959 42.059 -0.009 0.000 0.892 54 L HN 0.099 nan 8.230 nan 0.000 0.436 55 G N -1.458 107.339 108.800 -0.006 0.000 2.535 55 G HA2 -0.161 3.799 3.960 0.000 0.000 0.218 55 G HA3 -0.161 3.799 3.960 0.000 0.000 0.218 55 G C 1.311 176.200 174.900 -0.017 0.000 1.122 55 G CA 0.895 45.992 45.100 -0.006 0.000 0.769 55 G HN 0.371 nan 8.290 nan 0.000 0.549 56 L N 0.099 121.300 121.223 -0.037 0.000 2.071 56 L HA 0.130 4.470 4.340 0.000 0.000 0.201 56 L C 2.993 179.812 176.870 -0.084 0.000 1.076 56 L CA 0.716 55.524 54.840 -0.054 0.000 0.755 56 L CB -1.091 40.931 42.059 -0.061 0.000 0.915 56 L HN 0.041 nan 8.230 nan 0.000 0.445 57 V N 0.181 120.003 119.914 -0.153 0.000 2.469 57 V HA -0.292 3.828 4.120 0.000 0.000 0.251 57 V C 2.420 178.397 176.094 -0.194 0.000 1.064 57 V CA 1.593 63.712 62.300 -0.301 0.000 1.066 57 V CB -0.498 30.940 31.823 -0.641 0.000 0.667 57 V HN 0.357 nan 8.190 nan 0.000 0.461 58 I N 0.415 120.980 120.570 -0.008 0.000 2.423 58 I HA -0.225 3.945 4.170 0.000 0.000 0.254 58 I C 2.390 178.509 176.117 0.004 0.000 1.151 58 I CA 1.496 62.844 61.300 0.081 0.000 1.421 58 I CB -0.482 37.585 38.000 0.112 0.000 1.079 58 I HN 0.334 nan 8.210 nan 0.000 0.431 59 A N -0.734 122.071 122.820 -0.025 0.000 2.147 59 A HA -0.043 4.277 4.320 0.000 0.000 0.211 59 A C 2.256 179.822 177.584 -0.030 0.000 1.160 59 A CA 0.383 52.405 52.037 -0.024 0.000 0.781 59 A CB -0.581 18.406 19.000 -0.021 0.000 0.842 59 A HN 0.490 nan 8.150 nan 0.000 0.475 60 C N -0.935 118.330 119.300 -0.058 0.000 2.485 60 C HA 0.245 4.705 4.460 0.000 0.000 0.278 60 C C 0.509 175.478 174.990 -0.035 0.000 1.356 60 C CA 0.402 59.390 59.018 -0.050 0.000 1.747 60 C CB -1.112 26.580 27.740 -0.080 0.000 2.001 60 C HN 0.616 nan 8.230 nan 0.000 0.501 61 L N -2.804 118.383 121.223 -0.059 0.000 2.480 61 L HA 0.449 4.789 4.340 0.000 0.000 0.253 61 L C -2.270 174.605 176.870 0.009 0.000 1.324 61 L CA -1.499 53.331 54.840 -0.017 0.000 0.916 61 L CB -0.521 41.505 42.059 -0.056 0.000 1.160 61 L HN -0.217 nan 8.230 nan 0.000 0.503 62 P HA -0.145 nan 4.420 nan 0.000 0.213 62 P C 1.143 178.402 177.300 -0.069 0.000 1.170 62 P CA 1.661 64.728 63.100 -0.055 0.000 0.898 62 P CB 0.090 31.719 31.700 -0.119 0.000 0.787 63 Y N 0.071 120.382 120.300 0.019 0.000 2.070 63 Y HA -0.025 4.525 4.550 -0.000 0.000 0.279 63 Y C 1.949 177.869 175.900 0.034 0.000 1.134 63 Y CA 0.965 59.080 58.100 0.024 0.000 1.113 63 Y CB -1.524 36.946 38.460 0.016 0.000 0.981 63 Y HN -0.122 nan 8.280 nan 0.000 0.487 64 A N 0.000 122.942 122.820 0.204 0.000 2.254 64 A HA 0.000 4.320 4.320 0.000 0.000 0.244 64 A CA 0.000 52.114 52.037 0.129 0.000 0.836 64 A CB 0.000 19.046 19.000 0.077 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486