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 2qoz_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 0.000 177.330 177.300 0.050 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 2.982 123.423 120.400 0.069 0.000 2.485 2 K HA 0.280 4.600 4.320 0.000 0.000 0.277 2 K C 0.629 177.315 176.600 0.143 0.000 0.990 2 K CA -0.472 55.888 56.287 0.122 0.000 0.994 2 K CB 1.017 33.608 32.500 0.151 0.000 0.906 2 K HN 0.332 nan 8.250 nan 0.000 0.488 3 I N 1.164 121.839 120.570 0.175 0.000 3.094 3 I HA -0.122 4.048 4.170 0.000 0.000 0.291 3 I C 0.606 176.866 176.117 0.238 0.000 1.250 3 I CA 0.393 61.788 61.300 0.157 0.000 1.401 3 I CB 0.045 38.087 38.000 0.070 0.000 1.343 3 I HN 0.628 nan 8.210 nan 0.000 0.599 4 K N 3.352 123.843 120.400 0.151 0.000 2.450 4 K HA 0.275 4.595 4.320 0.000 0.000 0.257 4 K C -0.469 176.207 176.600 0.126 0.000 0.953 4 K CA -0.599 55.764 56.287 0.127 0.000 0.844 4 K CB 1.182 33.723 32.500 0.068 0.000 1.103 4 K HN 0.743 nan 8.250 nan 0.000 0.429 5 T N 0.044 114.691 114.554 0.156 0.000 2.888 5 T HA 0.116 4.466 4.350 0.000 0.000 0.301 5 T C 0.392 175.140 174.700 0.081 0.000 1.001 5 T CA -0.788 61.395 62.100 0.137 0.000 1.147 5 T CB 0.724 69.693 68.868 0.167 0.000 0.931 5 T HN 0.203 nan 8.240 nan 0.000 0.541 6 V N 5.489 125.443 119.914 0.066 0.000 2.377 6 V HA 0.083 4.203 4.120 0.000 0.000 0.254 6 V C 1.819 177.946 176.094 0.054 0.000 1.060 6 V CA -0.428 61.901 62.300 0.049 0.000 1.068 6 V CB -0.676 31.171 31.823 0.040 0.000 1.113 6 V HN 0.799 nan 8.190 nan 0.000 0.484 7 R N 4.528 125.054 120.500 0.043 0.000 2.122 7 R HA -0.166 4.174 4.340 0.000 0.000 0.236 7 R C 2.408 178.727 176.300 0.031 0.000 1.129 7 R CA 2.107 58.229 56.100 0.036 0.000 0.925 7 R CB -1.330 28.983 30.300 0.022 0.000 0.850 7 R HN 0.772 nan 8.270 nan 0.000 0.431 8 G N -0.492 108.320 108.800 0.020 0.000 2.545 8 G HA2 -0.310 3.650 3.960 0.000 0.000 0.222 8 G HA3 -0.310 3.650 3.960 0.000 0.000 0.222 8 G C 1.475 176.379 174.900 0.007 0.000 1.126 8 G CA 1.389 46.493 45.100 0.006 0.000 0.754 8 G HN 0.520 nan 8.290 nan 0.000 0.583 9 A N 0.692 123.541 122.820 0.048 0.000 1.930 9 A HA 0.511 4.831 4.320 0.000 0.000 0.215 9 A C 2.662 180.338 177.584 0.153 0.000 1.176 9 A CA 1.630 53.736 52.037 0.114 0.000 0.632 9 A CB -0.487 18.608 19.000 0.160 0.000 0.819 9 A HN 0.854 nan 8.150 nan 0.000 0.445 10 A N -0.225 122.666 122.820 0.118 0.000 2.248 10 A HA -0.008 4.312 4.320 0.000 0.000 0.210 10 A C 1.470 179.100 177.584 0.078 0.000 1.174 10 A CA 1.086 53.202 52.037 0.132 0.000 0.750 10 A CB -0.344 18.719 19.000 0.105 0.000 0.780 10 A HN 0.500 nan 8.150 nan 0.000 0.478 11 K N -0.754 119.653 120.400 0.012 0.000 2.498 11 K HA 0.265 4.585 4.320 0.000 0.000 0.207 11 K C 0.359 176.889 176.600 -0.116 0.000 1.033 11 K CA -0.060 56.209 56.287 -0.029 0.000 1.138 11 K CB 0.461 32.945 32.500 -0.027 0.000 0.860 11 K HN 0.364 nan 8.250 nan 0.000 0.490 12 R N -0.522 119.839 120.500 -0.231 0.000 2.526 12 R HA 0.223 4.563 4.340 0.000 0.000 0.346 12 R C -0.590 175.251 176.300 -0.765 0.000 0.926 12 R CA -0.091 55.689 56.100 -0.533 0.000 1.147 12 R CB 0.612 30.440 30.300 -0.788 0.000 1.629 12 R HN -0.054 nan 8.270 nan 0.000 0.516 13 F N 0.583 120.577 119.950 0.073 0.000 2.675 13 F HA 0.547 5.074 4.527 -0.000 0.000 0.324 13 F C -0.517 175.398 175.800 0.192 0.000 1.106 13 F CA -1.199 56.888 58.000 0.146 0.000 0.970 13 F CB 1.435 40.487 39.000 0.086 0.000 1.385 13 F HN -0.399 nan 8.300 nan 0.000 0.489 14 K N 2.284 122.993 120.400 0.515 0.000 2.535 14 K HA 0.117 4.437 4.320 0.000 0.000 0.310 14 K C -1.400 175.301 176.600 0.169 0.000 1.178 14 K CA -0.480 55.986 56.287 0.298 0.000 1.052 14 K CB 1.560 34.159 32.500 0.165 0.000 1.364 14 K HN 0.767 nan 8.250 nan 0.000 0.475 15 K N 2.120 122.522 120.400 0.002 0.000 2.591 15 K HA -0.041 4.279 4.320 0.000 0.000 0.280 15 K C 0.351 176.825 176.600 -0.210 0.000 0.964 15 K CA 1.168 57.202 56.287 -0.421 0.000 1.014 15 K CB 0.437 32.695 32.500 -0.403 0.000 0.877 15 K HN 0.752 nan 8.250 nan 0.000 0.502 16 T N -0.070 114.334 114.554 -0.249 0.000 2.819 16 T HA 0.402 4.752 4.350 0.000 0.000 0.271 16 T C 1.367 175.999 174.700 -0.114 0.000 0.986 16 T CA -0.337 61.687 62.100 -0.127 0.000 0.989 16 T CB 1.059 69.872 68.868 -0.093 0.000 1.396 16 T HN 0.508 nan 8.240 nan 0.000 0.597 17 G N 0.694 109.450 108.800 -0.074 0.000 2.453 17 G HA2 -0.189 3.771 3.960 0.000 0.000 0.215 17 G HA3 -0.189 3.771 3.960 0.000 0.000 0.215 17 G C 1.445 176.304 174.900 -0.068 0.000 1.201 17 G CA 1.241 46.305 45.100 -0.060 0.000 0.784 17 G HN 0.986 nan 8.290 nan 0.000 0.545 18 K N -0.390 119.970 120.400 -0.066 0.000 2.025 18 K HA 0.238 4.558 4.320 0.000 0.000 0.207 18 K C 1.612 178.159 176.600 -0.089 0.000 1.049 18 K CA 1.653 57.903 56.287 -0.062 0.000 0.933 18 K CB -0.203 32.269 32.500 -0.046 0.000 0.714 18 K HN 0.547 nan 8.250 nan 0.000 0.438 19 G N 0.166 108.884 108.800 -0.137 0.000 3.784 19 G HA2 0.029 3.989 3.960 0.000 0.000 0.220 19 G HA3 0.029 3.989 3.960 0.000 0.000 0.220 19 G C 0.381 175.076 174.900 -0.342 0.000 0.895 19 G CA -0.257 44.715 45.100 -0.214 0.000 0.939 19 G HN 0.589 nan 8.290 nan 0.000 0.708 20 G N -0.283 108.367 108.800 -0.250 0.000 2.481 20 G HA2 0.472 4.432 3.960 0.000 0.000 0.251 20 G HA3 0.472 4.432 3.960 0.000 0.000 0.251 20 G C 0.480 175.089 174.900 -0.485 0.000 1.492 20 G CA 0.520 45.512 45.100 -0.180 0.000 1.060 20 G HN 0.315 nan 8.290 nan 0.000 0.553 21 F N -1.761 118.213 119.950 0.040 0.000 2.743 21 F HA 0.342 4.869 4.527 0.000 0.000 0.356 21 F C 0.539 176.434 175.800 0.158 0.000 0.845 21 F CA 0.243 58.301 58.000 0.097 0.000 1.058 21 F CB 0.322 39.366 39.000 0.074 0.000 0.952 21 F HN 0.465 nan 8.300 nan 0.000 0.620 22 K N 0.553 121.136 120.400 0.304 0.000 1.209 22 K HA -0.201 4.119 4.320 0.000 0.000 0.662 22 K C -0.841 175.918 176.600 0.265 0.000 2.557 22 K CA 1.331 57.713 56.287 0.158 0.000 1.862 22 K CB -0.301 32.236 32.500 0.062 0.000 2.770 22 K HN 0.669 nan 8.250 nan 0.000 0.198 23 H N -1.122 117.977 119.070 0.050 0.000 2.876 23 H HA 0.539 5.095 4.556 0.000 0.000 0.284 23 H C -1.736 173.509 175.328 -0.139 0.000 1.445 23 H CA -1.133 54.892 56.048 -0.039 0.000 1.141 23 H CB 0.624 30.365 29.762 -0.035 0.000 1.816 23 H HN 0.369 nan 8.280 nan 0.000 0.511 24 K N 1.118 121.633 120.400 0.192 0.000 2.172 24 K HA 0.229 4.549 4.320 0.000 0.000 0.276 24 K C -0.529 176.222 176.600 0.253 0.000 1.013 24 K CA -0.443 55.906 56.287 0.102 0.000 0.913 24 K CB 0.377 32.905 32.500 0.047 0.000 1.055 24 K HN 0.680 nan 8.250 nan 0.000 0.461 25 H N 0.411 119.583 119.070 0.171 0.000 2.671 25 H HA 0.202 4.758 4.556 -0.000 0.000 0.372 25 H C -0.068 175.329 175.328 0.115 0.000 1.227 25 H CA 0.011 56.165 56.048 0.177 0.000 1.426 25 H CB 1.130 30.948 29.762 0.095 0.000 1.480 25 H HN 0.661 nan 8.280 nan 0.000 0.611 26 A N 0.491 123.473 122.820 0.269 0.000 2.269 26 A HA 0.356 4.676 4.320 0.000 0.000 0.327 26 A C 0.126 177.771 177.584 0.101 0.000 1.112 26 A CA -0.451 51.667 52.037 0.136 0.000 0.865 26 A CB 0.155 19.214 19.000 0.099 0.000 1.227 26 A HN 0.983 nan 8.150 nan 0.000 0.498 27 N N -1.852 116.888 118.700 0.068 0.000 2.771 27 N HA -0.136 4.604 4.740 0.000 0.000 0.249 27 N C -0.993 174.546 175.510 0.049 0.000 1.069 27 N CA 0.558 53.636 53.050 0.045 0.000 0.688 27 N CB -0.997 37.506 38.487 0.027 0.000 0.928 27 N HN 0.507 nan 8.380 nan 0.000 0.551 28 L N 0.256 121.517 121.223 0.064 0.000 2.399 28 L HA 0.282 4.622 4.340 0.000 0.000 0.266 28 L C 0.267 177.174 176.870 0.061 0.000 1.516 28 L CA 0.099 54.975 54.840 0.060 0.000 0.715 28 L CB 0.292 42.392 42.059 0.068 0.000 0.933 28 L HN 0.381 nan 8.230 nan 0.000 0.524 29 R N -1.642 118.903 120.500 0.075 0.000 2.283 29 R HA 0.220 4.560 4.340 0.000 0.000 0.138 29 R C -0.401 175.969 176.300 0.118 0.000 0.575 29 R CA -0.416 55.727 56.100 0.070 0.000 0.876 29 R CB -0.200 30.129 30.300 0.048 0.000 1.284 29 R HN 0.374 nan 8.270 nan 0.000 0.489 30 H N 1.133 120.208 119.070 0.007 0.000 2.974 30 H HA 0.335 4.891 4.556 -0.000 0.000 0.366 30 H C -0.627 174.704 175.328 0.004 0.000 1.155 30 H CA -0.579 55.472 56.048 0.004 0.000 1.186 30 H CB 2.051 31.816 29.762 0.004 0.000 1.799 30 H HN 0.168 nan 8.280 nan 0.000 0.541 31 I N 5.244 125.897 120.570 0.138 0.000 4.803 31 I HA -0.313 3.857 4.170 0.000 0.000 0.126 31 I C -0.900 175.212 176.117 -0.008 0.000 1.178 31 I CA 0.875 62.157 61.300 -0.031 0.000 2.663 31 I CB -0.300 37.566 38.000 -0.222 0.000 1.913 31 I HN 0.635 nan 8.210 nan 0.000 0.326 32 L N 4.567 125.802 121.223 0.019 0.000 2.803 32 L HA 0.050 4.390 4.340 0.000 0.000 0.246 32 L C 1.990 178.861 176.870 0.002 0.000 1.100 32 L CA 0.705 55.551 54.840 0.011 0.000 0.919 32 L CB -0.289 41.784 42.059 0.024 0.000 1.285 32 L HN 0.709 nan 8.230 nan 0.000 0.522 33 T N 1.631 116.188 114.554 0.005 0.000 2.685 33 T HA -0.233 4.117 4.350 0.000 0.000 0.268 33 T C 1.640 176.336 174.700 -0.007 0.000 1.034 33 T CA 2.344 64.444 62.100 0.000 0.000 1.149 33 T CB -0.042 68.827 68.868 0.003 0.000 0.860 33 T HN 0.464 nan 8.240 nan 0.000 0.449 34 K N 0.318 120.711 120.400 -0.011 0.000 2.418 34 K HA 0.181 4.501 4.320 0.000 0.000 0.195 34 K C 0.753 177.343 176.600 -0.017 0.000 1.035 34 K CA 0.285 56.562 56.287 -0.015 0.000 1.003 34 K CB 0.201 32.690 32.500 -0.019 0.000 0.793 34 K HN 0.189 nan 8.250 nan 0.000 0.494 35 K N 1.999 122.389 120.400 -0.017 0.000 2.297 35 K HA 0.282 4.602 4.320 0.000 0.000 0.286 35 K C -0.220 176.367 176.600 -0.022 0.000 1.053 35 K CA -0.458 55.818 56.287 -0.019 0.000 0.940 35 K CB 1.212 33.703 32.500 -0.016 0.000 1.019 35 K HN 0.159 nan 8.250 nan 0.000 0.475 36 A N 3.032 125.836 122.820 -0.027 0.000 2.531 36 A HA -0.021 4.299 4.320 0.000 0.000 0.236 36 A C 1.202 178.758 177.584 -0.046 0.000 1.062 36 A CA 0.082 52.098 52.037 -0.035 0.000 0.760 36 A CB 0.089 19.066 19.000 -0.038 0.000 0.995 36 A HN 0.865 nan 8.150 nan 0.000 0.501 37 T N 1.787 116.311 114.554 -0.050 0.000 2.622 37 T HA -0.203 4.147 4.350 0.000 0.000 0.266 37 T C 1.975 176.614 174.700 -0.102 0.000 1.047 37 T CA 1.831 63.895 62.100 -0.060 0.000 1.159 37 T CB -0.300 68.536 68.868 -0.053 0.000 0.863 37 T HN 0.807 nan 8.240 nan 0.000 0.422 38 K N 1.118 121.435 120.400 -0.138 0.000 2.052 38 K HA -0.262 4.058 4.320 0.000 0.000 0.215 38 K C 2.481 178.912 176.600 -0.281 0.000 1.053 38 K CA 1.755 57.885 56.287 -0.263 0.000 0.934 38 K CB -0.198 32.169 32.500 -0.222 0.000 0.717 38 K HN 0.177 nan 8.250 nan 0.000 0.450 39 R N 0.775 121.191 120.500 -0.139 0.000 2.094 39 R HA -0.184 4.156 4.340 0.000 0.000 0.239 39 R C 2.205 178.469 176.300 -0.060 0.000 1.137 39 R CA 2.242 58.297 56.100 -0.074 0.000 0.943 39 R CB -0.116 30.158 30.300 -0.043 0.000 0.850 39 R HN 0.218 nan 8.270 nan 0.000 0.433 40 K N -0.095 120.272 120.400 -0.055 0.000 2.009 40 K HA -0.217 4.103 4.320 0.000 0.000 0.210 40 K C 2.326 178.915 176.600 -0.018 0.000 1.049 40 K CA 1.727 57.997 56.287 -0.027 0.000 0.929 40 K CB -0.319 32.169 32.500 -0.019 0.000 0.714 40 K HN 0.180 nan 8.250 nan 0.000 0.440 41 R N 0.854 121.322 120.500 -0.054 0.000 2.113 41 R HA -0.169 4.171 4.340 0.000 0.000 0.244 41 R C 1.018 177.363 176.300 0.075 0.000 1.142 41 R CA 1.662 57.747 56.100 -0.026 0.000 0.953 41 R CB -0.262 29.974 30.300 -0.106 0.000 0.860 41 R HN 0.438 nan 8.270 nan 0.000 0.438 42 H N -0.587 118.461 119.070 -0.036 0.000 3.109 42 H HA 0.077 4.633 4.556 0.000 0.000 0.298 42 H C 0.606 175.844 175.328 -0.150 0.000 1.248 42 H CA -0.234 55.776 56.048 -0.063 0.000 1.204 42 H CB 0.172 29.894 29.762 -0.067 0.000 1.367 42 H HN 0.235 nan 8.280 nan 0.000 0.592 43 L N -1.621 119.615 121.223 0.022 0.000 3.712 43 L HA 0.084 4.424 4.340 0.000 0.000 0.357 43 L C 1.940 178.931 176.870 0.202 0.000 1.071 43 L CA 0.042 54.852 54.840 -0.050 0.000 1.346 43 L CB 0.268 42.295 42.059 -0.053 0.000 1.923 43 L HN 0.117 nan 8.230 nan 0.000 0.621 44 R N 1.321 121.902 120.500 0.135 0.000 2.066 44 R HA -0.004 4.336 4.340 0.000 0.000 0.232 44 R C -1.413 174.963 176.300 0.126 0.000 1.131 44 R CA 0.539 56.709 56.100 0.117 0.000 0.955 44 R CB -1.680 28.664 30.300 0.072 0.000 0.851 44 R HN 0.248 nan 8.270 nan 0.000 0.432 45 P HA -0.011 nan 4.420 nan 0.000 0.267 45 P C -0.928 176.406 177.300 0.057 0.000 1.205 45 P CA 0.301 63.453 63.100 0.088 0.000 0.765 45 P CB 0.544 32.295 31.700 0.084 0.000 0.828 46 K N 2.140 122.525 120.400 -0.026 0.000 2.447 46 K HA 0.327 4.647 4.320 0.000 0.000 0.281 46 K C 0.569 177.047 176.600 -0.203 0.000 1.031 46 K CA 0.138 56.341 56.287 -0.140 0.000 1.019 46 K CB -0.021 32.430 32.500 -0.081 0.000 0.918 46 K HN 0.537 nan 8.250 nan 0.000 0.476 47 A N 4.098 126.636 122.820 -0.470 0.000 2.294 47 A HA 0.594 4.914 4.320 0.000 0.000 0.330 47 A C 0.246 177.620 177.584 -0.351 0.000 1.133 47 A CA -0.768 51.045 52.037 -0.374 0.000 0.836 47 A CB 0.674 19.413 19.000 -0.436 0.000 1.190 47 A HN 0.577 nan 8.150 nan 0.000 0.492 48 M N 0.813 120.332 119.600 -0.135 0.000 2.113 48 M HA 0.170 4.650 4.480 0.000 0.000 0.288 48 M C 1.092 177.437 176.300 0.074 0.000 1.225 48 M CA -0.202 55.088 55.300 -0.017 0.000 1.148 48 M CB 0.182 32.795 32.600 0.021 0.000 1.388 48 M HN 0.820 nan 8.290 nan 0.000 0.469 49 V N 0.217 120.242 119.914 0.185 0.000 3.893 49 V HA 0.032 4.152 4.120 0.000 0.000 0.284 49 V C 1.292 177.495 176.094 0.182 0.000 1.040 49 V CA 0.597 63.048 62.300 0.252 0.000 1.050 49 V CB -0.524 31.424 31.823 0.209 0.000 1.209 49 V HN 1.000 nan 8.190 nan 0.000 0.457 50 S N -1.542 114.239 115.700 0.135 0.000 2.436 50 S HA -0.064 4.406 4.470 0.000 0.000 0.228 50 S C 1.525 176.163 174.600 0.064 0.000 1.014 50 S CA 0.903 59.161 58.200 0.095 0.000 0.950 50 S CB -0.736 62.497 63.200 0.054 0.000 0.784 50 S HN 1.145 nan 8.310 nan 0.000 0.504 51 K N -0.163 120.271 120.400 0.057 0.000 3.529 51 K HA -0.192 4.128 4.320 0.000 0.000 0.313 51 K C 0.974 177.589 176.600 0.026 0.000 1.316 51 K CA 1.065 57.379 56.287 0.044 0.000 0.988 51 K CB -1.608 30.918 32.500 0.044 0.000 1.252 51 K HN 0.615 nan 8.250 nan 0.000 0.438 52 G N -0.890 107.921 108.800 0.019 0.000 2.826 52 G HA2 0.036 3.996 3.960 0.000 0.000 0.197 52 G HA3 0.036 3.996 3.960 0.000 0.000 0.197 52 G C 0.336 175.232 174.900 -0.008 0.000 1.072 52 G CA 0.318 45.423 45.100 0.008 0.000 0.733 52 G HN 0.242 nan 8.290 nan 0.000 0.674 53 D N 1.138 121.528 120.400 -0.016 0.000 2.460 53 D HA 0.159 4.799 4.640 0.000 0.000 0.229 53 D C 1.673 177.917 176.300 -0.095 0.000 1.170 53 D CA -0.368 53.605 54.000 -0.045 0.000 0.827 53 D CB 1.420 42.199 40.800 -0.036 0.000 0.973 53 D HN 0.060 nan 8.370 nan 0.000 0.496 54 L N 1.179 122.358 121.223 -0.074 0.000 2.093 54 L HA 0.026 4.366 4.340 0.000 0.000 0.208 54 L C 2.349 179.137 176.870 -0.135 0.000 1.085 54 L CA 1.482 56.259 54.840 -0.104 0.000 0.755 54 L CB -1.017 41.039 42.059 -0.004 0.000 0.904 54 L HN 0.145 nan 8.230 nan 0.000 0.435 55 G N -0.702 108.048 108.800 -0.084 0.000 2.469 55 G HA2 -0.299 3.661 3.960 0.000 0.000 0.220 55 G HA3 -0.299 3.661 3.960 0.000 0.000 0.220 55 G C 1.604 176.433 174.900 -0.119 0.000 1.136 55 G CA 1.146 46.199 45.100 -0.079 0.000 0.759 55 G HN 0.350 nan 8.290 nan 0.000 0.562 56 L N 0.241 121.380 121.223 -0.140 0.000 1.955 56 L HA -0.091 4.249 4.340 0.000 0.000 0.213 56 L C 3.181 179.904 176.870 -0.246 0.000 1.072 56 L CA 1.312 56.059 54.840 -0.155 0.000 0.755 56 L CB -0.861 41.117 42.059 -0.135 0.000 0.888 56 L HN 0.129 nan 8.230 nan 0.000 0.432 57 V N -0.069 119.586 119.914 -0.431 0.000 2.231 57 V HA -0.295 3.825 4.120 0.000 0.000 0.248 57 V C 1.831 177.582 176.094 -0.571 0.000 1.054 57 V CA 1.774 63.636 62.300 -0.730 0.000 1.015 57 V CB -0.730 30.251 31.823 -1.403 0.000 0.638 57 V HN 0.382 nan 8.190 nan 0.000 0.444 58 I N 0.452 120.751 120.570 -0.451 0.000 3.407 58 I HA 0.079 4.249 4.170 0.000 0.000 0.308 58 I C 1.264 177.315 176.117 -0.110 0.000 1.151 58 I CA 0.782 61.980 61.300 -0.169 0.000 1.258 58 I CB -0.856 37.146 38.000 0.003 0.000 1.021 58 I HN 0.336 nan 8.210 nan 0.000 0.543 59 A N -0.919 121.816 122.820 -0.141 0.000 1.998 59 A HA 0.085 4.405 4.320 0.000 0.000 0.180 59 A C 1.688 179.230 177.584 -0.071 0.000 1.858 59 A CA -0.040 51.944 52.037 -0.089 0.000 1.403 59 A CB -0.287 18.663 19.000 -0.083 0.000 1.550 59 A HN 0.472 nan 8.150 nan 0.000 0.385 60 C N 0.590 119.832 119.300 -0.095 0.000 2.468 60 C HA 0.307 4.767 4.460 0.000 0.000 0.277 60 C C 0.787 175.776 174.990 -0.001 0.000 1.400 60 C CA 0.819 59.811 59.018 -0.043 0.000 1.770 60 C CB -1.434 26.281 27.740 -0.042 0.000 1.905 60 C HN 0.568 nan 8.230 nan 0.000 0.519 61 L N -2.782 118.432 121.223 -0.015 0.000 2.488 61 L HA 0.398 4.738 4.340 0.000 0.000 0.250 61 L C -2.337 174.568 176.870 0.057 0.000 1.280 61 L CA -1.458 53.419 54.840 0.062 0.000 0.929 61 L CB 0.182 42.301 42.059 0.099 0.000 1.200 61 L HN -0.239 nan 8.230 nan 0.000 0.495 62 P HA -0.174 nan 4.420 nan 0.000 0.217 62 P C 0.085 177.261 177.300 -0.208 0.000 1.148 62 P CA 1.495 64.516 63.100 -0.132 0.000 0.828 62 P CB -0.057 31.507 31.700 -0.226 0.000 0.783 63 Y N -0.515 119.814 120.300 0.048 0.000 2.826 63 Y HA 0.420 4.970 4.550 -0.000 0.000 0.371 63 Y C 1.311 177.255 175.900 0.073 0.000 1.252 63 Y CA -1.065 57.065 58.100 0.050 0.000 1.813 63 Y CB -1.133 37.351 38.460 0.039 0.000 1.913 63 Y HN -0.056 nan 8.280 nan 0.000 0.447 64 A N 0.000 122.919 122.820 0.165 0.000 2.254 64 A HA 0.000 4.320 4.320 0.000 0.000 0.244 64 A CA 0.000 52.151 52.037 0.190 0.000 0.836 64 A CB 0.000 19.112 19.000 0.187 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486