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 2i2v_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 0.000 177.334 177.300 0.057 0.000 1.155 1 P CA 0.000 63.121 63.100 0.035 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 K N 1.992 122.431 120.400 0.066 0.000 2.473 2 K HA 0.110 4.430 4.320 0.000 0.000 0.277 2 K C 0.730 177.421 176.600 0.151 0.000 1.052 2 K CA 0.101 56.462 56.287 0.122 0.000 1.114 2 K CB 0.085 32.619 32.500 0.057 0.000 0.869 2 K HN 0.318 nan 8.250 nan 0.000 0.481 3 I N 3.520 124.218 120.570 0.213 0.000 2.845 3 I HA -0.134 4.036 4.170 0.000 0.000 0.296 3 I C 0.728 176.986 176.117 0.236 0.000 1.216 3 I CA 0.613 62.016 61.300 0.173 0.000 1.438 3 I CB -0.025 38.035 38.000 0.100 0.000 1.342 3 I HN 0.297 nan 8.210 nan 0.000 0.577 4 K N 4.935 125.416 120.400 0.136 0.000 2.276 4 K HA 0.222 4.542 4.320 0.000 0.000 0.285 4 K C 0.269 176.946 176.600 0.128 0.000 1.062 4 K CA -0.444 55.914 56.287 0.119 0.000 0.918 4 K CB 1.067 33.607 32.500 0.067 0.000 1.055 4 K HN 0.742 nan 8.250 nan 0.000 0.477 5 T N -1.208 113.444 114.554 0.164 0.000 2.918 5 T HA 0.080 4.430 4.350 0.000 0.000 0.302 5 T C 0.533 175.291 174.700 0.096 0.000 1.045 5 T CA -0.837 61.352 62.100 0.149 0.000 1.114 5 T CB 0.655 69.642 68.868 0.198 0.000 0.965 5 T HN 0.178 nan 8.240 nan 0.000 0.540 6 V N 5.463 125.425 119.914 0.080 0.000 2.266 6 V HA 0.089 4.209 4.120 0.000 0.000 0.240 6 V C 2.005 178.149 176.094 0.083 0.000 1.225 6 V CA -0.251 62.090 62.300 0.068 0.000 1.237 6 V CB -1.187 30.669 31.823 0.054 0.000 1.343 6 V HN 0.874 nan 8.190 nan 0.000 0.496 7 R N 3.805 124.348 120.500 0.072 0.000 2.227 7 R HA -0.258 4.082 4.340 0.000 0.000 0.259 7 R C 2.189 178.534 176.300 0.076 0.000 1.139 7 R CA 2.349 58.489 56.100 0.068 0.000 0.969 7 R CB -1.091 29.237 30.300 0.048 0.000 0.903 7 R HN 0.731 nan 8.270 nan 0.000 0.452 8 G N -1.070 107.773 108.800 0.071 0.000 2.552 8 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 8 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 8 G C 1.518 176.486 174.900 0.114 0.000 1.240 8 G CA 1.384 46.528 45.100 0.074 0.000 0.796 8 G HN 0.531 nan 8.290 nan 0.000 0.568 9 A N 1.034 123.958 122.820 0.172 0.000 1.997 9 A HA 0.117 4.437 4.320 0.000 0.000 0.221 9 A C 2.647 180.457 177.584 0.376 0.000 1.172 9 A CA 2.399 54.641 52.037 0.343 0.000 0.645 9 A CB -0.738 18.439 19.000 0.296 0.000 0.813 9 A HN 1.090 nan 8.150 nan 0.000 0.454 10 A N -1.049 121.911 122.820 0.233 0.000 2.248 10 A HA 0.023 4.343 4.320 0.000 0.000 0.210 10 A C 1.612 179.281 177.584 0.141 0.000 1.174 10 A CA 1.233 53.392 52.037 0.204 0.000 0.750 10 A CB -0.279 18.810 19.000 0.147 0.000 0.780 10 A HN 0.576 nan 8.150 nan 0.000 0.478 11 K N -0.984 119.478 120.400 0.103 0.000 2.413 11 K HA 0.194 4.514 4.320 0.000 0.000 0.204 11 K C 0.816 177.398 176.600 -0.030 0.000 1.041 11 K CA -0.096 56.212 56.287 0.037 0.000 1.082 11 K CB 0.599 33.113 32.500 0.023 0.000 0.871 11 K HN 0.395 nan 8.250 nan 0.000 0.535 12 R N -0.300 120.146 120.500 -0.089 0.000 2.568 12 R HA 0.227 4.567 4.340 0.000 0.000 0.254 12 R C -0.237 175.724 176.300 -0.564 0.000 0.925 12 R CA 0.051 55.924 56.100 -0.379 0.000 1.025 12 R CB 0.597 30.533 30.300 -0.607 0.000 1.428 12 R HN -0.074 nan 8.270 nan 0.000 0.573 13 F N 1.464 121.501 119.950 0.145 0.000 2.561 13 F HA 0.475 5.002 4.527 0.000 0.000 0.321 13 F C 0.149 176.048 175.800 0.165 0.000 1.065 13 F CA -1.046 57.092 58.000 0.230 0.000 0.934 13 F CB 1.749 40.977 39.000 0.380 0.000 1.215 13 F HN -0.363 nan 8.300 nan 0.000 0.471 14 K N 3.190 123.761 120.400 0.286 0.000 2.690 14 K HA 0.216 4.536 4.320 0.000 0.000 0.243 14 K C -1.127 175.404 176.600 -0.116 0.000 0.982 14 K CA -0.612 55.711 56.287 0.060 0.000 0.955 14 K CB 1.402 33.923 32.500 0.034 0.000 1.185 14 K HN 0.765 nan 8.250 nan 0.000 0.467 15 K N 2.663 122.826 120.400 -0.395 0.000 2.504 15 K HA -0.071 4.249 4.320 0.000 0.000 0.278 15 K C 0.655 177.097 176.600 -0.263 0.000 1.025 15 K CA 0.806 56.725 56.287 -0.613 0.000 1.093 15 K CB 0.460 32.590 32.500 -0.616 0.000 0.873 15 K HN 0.764 nan 8.250 nan 0.000 0.483 16 T N 0.624 115.063 114.554 -0.193 0.000 3.133 16 T HA 0.212 4.562 4.350 0.000 0.000 0.329 16 T C 1.560 176.214 174.700 -0.076 0.000 1.248 16 T CA -0.082 61.964 62.100 -0.089 0.000 0.933 16 T CB 0.202 69.048 68.868 -0.037 0.000 1.943 16 T HN 0.522 nan 8.240 nan 0.000 0.572 17 G N 0.650 109.424 108.800 -0.044 0.000 2.432 17 G HA2 0.057 4.017 3.960 0.000 0.000 0.219 17 G HA3 0.057 4.017 3.960 0.000 0.000 0.219 17 G C 0.732 175.613 174.900 -0.032 0.000 1.135 17 G CA 1.236 46.316 45.100 -0.033 0.000 0.767 17 G HN 0.983 nan 8.290 nan 0.000 0.550 18 K N -1.981 118.402 120.400 -0.028 0.000 1.761 18 K HA 0.696 5.016 4.320 0.000 0.000 0.275 18 K C 1.864 178.452 176.600 -0.019 0.000 0.950 18 K CA 0.121 56.398 56.287 -0.016 0.000 0.951 18 K CB -0.508 31.994 32.500 0.002 0.000 2.864 18 K HN -0.110 nan 8.250 nan 0.000 1.032 19 G N 0.365 109.179 108.800 0.023 0.000 2.514 19 G HA2 -0.079 3.881 3.960 0.000 0.000 0.217 19 G HA3 -0.079 3.881 3.960 0.000 0.000 0.217 19 G C 0.821 175.794 174.900 0.123 0.000 1.198 19 G CA 0.739 45.888 45.100 0.081 0.000 0.780 19 G HN 0.787 nan 8.290 nan 0.000 0.565 20 G N -0.812 108.065 108.800 0.128 0.000 2.548 20 G HA2 -0.011 3.949 3.960 0.000 0.000 0.243 20 G HA3 -0.011 3.949 3.960 0.000 0.000 0.243 20 G C 0.187 175.189 174.900 0.171 0.000 0.801 20 G CA -0.035 45.168 45.100 0.173 0.000 0.977 20 G HN 0.151 nan 8.290 nan 0.000 0.363 21 F N 0.989 120.985 119.950 0.078 0.000 2.717 21 F HA 0.283 4.810 4.527 0.000 0.000 0.297 21 F C 1.227 177.132 175.800 0.176 0.000 1.113 21 F CA 0.262 58.340 58.000 0.130 0.000 1.319 21 F CB 0.148 39.236 39.000 0.146 0.000 1.097 21 F HN 0.532 nan 8.300 nan 0.000 0.595 22 K N 1.430 121.992 120.400 0.270 0.000 6.744 22 K HA -0.273 4.047 4.320 0.000 0.000 0.720 22 K C -0.891 175.821 176.600 0.187 0.000 2.325 22 K CA 0.961 57.328 56.287 0.133 0.000 1.691 22 K CB -1.116 31.410 32.500 0.044 0.000 1.863 22 K HN 0.690 nan 8.250 nan 0.000 0.302 23 H N 1.332 120.419 119.070 0.029 0.000 2.941 23 H HA 0.702 5.258 4.556 0.000 0.000 0.344 23 H C -0.945 174.289 175.328 -0.157 0.000 1.235 23 H CA -1.193 54.808 56.048 -0.078 0.000 1.149 23 H CB 1.126 30.840 29.762 -0.079 0.000 1.885 23 H HN 0.312 nan 8.280 nan 0.000 0.558 24 K N 0.725 121.125 120.400 -0.001 0.000 2.144 24 K HA 0.183 4.503 4.320 0.000 0.000 0.270 24 K C -0.762 175.908 176.600 0.116 0.000 1.005 24 K CA -0.598 55.662 56.287 -0.044 0.000 0.932 24 K CB 0.478 32.972 32.500 -0.009 0.000 1.021 24 K HN 0.699 nan 8.250 nan 0.000 0.462 25 H N 0.502 119.591 119.070 0.031 0.000 2.525 25 H HA 0.243 4.799 4.556 0.000 0.000 0.339 25 H C -0.145 175.230 175.328 0.077 0.000 1.109 25 H CA -0.401 55.696 56.048 0.081 0.000 1.352 25 H CB 1.378 31.156 29.762 0.027 0.000 1.461 25 H HN 0.655 nan 8.280 nan 0.000 0.533 26 A N 2.260 125.218 122.820 0.231 0.000 2.304 26 A HA 0.318 4.638 4.320 0.000 0.000 0.271 26 A C 0.195 177.825 177.584 0.077 0.000 1.091 26 A CA -0.388 51.720 52.037 0.119 0.000 0.812 26 A CB -0.039 19.015 19.000 0.090 0.000 1.056 26 A HN 1.033 nan 8.150 nan 0.000 0.489 27 N N -1.289 117.450 118.700 0.065 0.000 2.765 27 N HA -0.135 4.605 4.740 0.000 0.000 0.254 27 N C -0.898 174.645 175.510 0.055 0.000 1.094 27 N CA 0.480 53.561 53.050 0.052 0.000 0.680 27 N CB -0.851 37.652 38.487 0.026 0.000 0.902 27 N HN 0.540 nan 8.380 nan 0.000 0.557 28 L N 0.277 121.540 121.223 0.067 0.000 3.226 28 L HA 0.206 4.546 4.340 0.000 0.000 0.352 28 L C 0.406 177.311 176.870 0.058 0.000 1.312 28 L CA 0.137 55.014 54.840 0.061 0.000 0.822 28 L CB 0.285 42.385 42.059 0.068 0.000 1.249 28 L HN 0.415 nan 8.230 nan 0.000 0.590 29 R N -2.253 118.292 120.500 0.074 0.000 2.395 29 R HA 0.341 4.681 4.340 0.000 0.000 0.280 29 R C -0.340 176.029 176.300 0.116 0.000 0.742 29 R CA -0.449 55.689 56.100 0.063 0.000 0.969 29 R CB 0.118 30.436 30.300 0.030 0.000 1.679 29 R HN 0.340 nan 8.270 nan 0.000 0.480 30 H N 0.901 119.977 119.070 0.010 0.000 3.046 30 H HA 0.264 4.820 4.556 0.000 0.000 0.363 30 H C -0.643 174.688 175.328 0.006 0.000 1.203 30 H CA -0.717 55.336 56.048 0.007 0.000 1.169 30 H CB 2.157 31.924 29.762 0.007 0.000 1.851 30 H HN 0.148 nan 8.280 nan 0.000 0.546 31 I N 5.082 125.642 120.570 -0.016 0.000 4.847 31 I HA -0.311 3.859 4.170 0.000 0.000 0.126 31 I C -0.804 175.297 176.117 -0.027 0.000 1.192 31 I CA 0.842 62.082 61.300 -0.099 0.000 2.660 31 I CB -0.312 37.545 38.000 -0.238 0.000 1.953 31 I HN 0.587 nan 8.210 nan 0.000 0.325 32 L N 4.502 125.728 121.223 0.005 0.000 2.642 32 L HA 0.041 4.381 4.340 0.000 0.000 0.233 32 L C 2.072 178.941 176.870 -0.000 0.000 1.077 32 L CA 0.767 55.612 54.840 0.008 0.000 0.879 32 L CB -0.284 41.789 42.059 0.023 0.000 1.151 32 L HN 0.698 nan 8.230 nan 0.000 0.495 33 T N 1.684 116.237 114.554 -0.002 0.000 2.685 33 T HA -0.215 4.135 4.350 0.000 0.000 0.268 33 T C 1.101 175.795 174.700 -0.009 0.000 1.034 33 T CA 1.633 63.731 62.100 -0.004 0.000 1.149 33 T CB -0.169 68.696 68.868 -0.004 0.000 0.860 33 T HN 0.438 nan 8.240 nan 0.000 0.449 34 K N 1.160 121.551 120.400 -0.015 0.000 3.000 34 K HA 0.456 4.776 4.320 0.000 0.000 0.239 34 K C -0.534 176.056 176.600 -0.017 0.000 1.269 34 K CA -0.493 55.783 56.287 -0.017 0.000 1.220 34 K CB 0.521 33.008 32.500 -0.022 0.000 1.645 34 K HN 0.140 nan 8.250 nan 0.000 0.423 35 K N 0.710 121.102 120.400 -0.013 0.000 2.498 35 K HA 0.416 4.736 4.320 0.000 0.000 0.254 35 K C -1.045 175.548 176.600 -0.012 0.000 0.933 35 K CA -1.036 55.244 56.287 -0.011 0.000 0.806 35 K CB 2.278 34.774 32.500 -0.007 0.000 1.301 35 K HN 0.350 nan 8.250 nan 0.000 0.432 36 A N 1.357 124.169 122.820 -0.013 0.000 2.545 36 A HA 0.031 4.351 4.320 0.000 0.000 0.253 36 A C 1.296 178.866 177.584 -0.024 0.000 1.074 36 A CA 0.407 52.433 52.037 -0.019 0.000 0.760 36 A CB -0.308 18.679 19.000 -0.021 0.000 1.005 36 A HN 0.853 nan 8.150 nan 0.000 0.506 37 T N 0.469 115.006 114.554 -0.028 0.000 2.977 37 T HA -0.167 4.183 4.350 0.000 0.000 0.271 37 T C 1.459 176.126 174.700 -0.055 0.000 1.105 37 T CA 1.649 63.731 62.100 -0.031 0.000 1.116 37 T CB -0.168 68.683 68.868 -0.029 0.000 0.878 37 T HN 0.750 nan 8.240 nan 0.000 0.509 38 K N 0.860 121.214 120.400 -0.076 0.000 2.211 38 K HA 0.115 4.435 4.320 0.000 0.000 0.201 38 K C 2.619 179.144 176.600 -0.125 0.000 1.052 38 K CA 0.070 56.267 56.287 -0.149 0.000 0.973 38 K CB -0.092 32.319 32.500 -0.149 0.000 0.766 38 K HN 0.315 nan 8.250 nan 0.000 0.466 39 R N 1.166 121.639 120.500 -0.044 0.000 2.066 39 R HA -0.101 4.239 4.340 0.000 0.000 0.232 39 R C 1.835 178.150 176.300 0.026 0.000 1.131 39 R CA 1.713 57.816 56.100 0.005 0.000 0.955 39 R CB 0.038 30.337 30.300 -0.001 0.000 0.851 39 R HN 0.074 nan 8.270 nan 0.000 0.432 40 K N 0.015 120.421 120.400 0.010 0.000 2.025 40 K HA -0.161 4.159 4.320 0.000 0.000 0.207 40 K C 2.280 178.906 176.600 0.044 0.000 1.049 40 K CA 1.524 57.827 56.287 0.027 0.000 0.933 40 K CB -0.245 32.265 32.500 0.016 0.000 0.714 40 K HN 0.140 nan 8.250 nan 0.000 0.438 41 R N 0.899 121.406 120.500 0.013 0.000 2.105 41 R HA -0.155 4.185 4.340 0.000 0.000 0.239 41 R C 0.810 177.185 176.300 0.125 0.000 1.135 41 R CA 1.582 57.695 56.100 0.021 0.000 0.967 41 R CB -0.149 30.113 30.300 -0.063 0.000 0.861 41 R HN 0.405 nan 8.270 nan 0.000 0.442 42 H N -0.665 118.415 119.070 0.016 0.000 2.660 42 H HA 0.158 4.714 4.556 0.000 0.000 0.310 42 H C 0.649 175.994 175.328 0.028 0.000 1.080 42 H CA -0.304 55.757 56.048 0.021 0.000 1.145 42 H CB 0.410 30.173 29.762 0.001 0.000 1.432 42 H HN 0.217 nan 8.280 nan 0.000 0.542 43 L N -1.500 119.826 121.223 0.171 0.000 3.316 43 L HA 0.114 4.454 4.340 0.000 0.000 0.300 43 L C 2.117 179.107 176.870 0.201 0.000 1.128 43 L CA 0.102 55.043 54.840 0.168 0.000 1.111 43 L CB 0.360 42.465 42.059 0.077 0.000 1.687 43 L HN 0.107 nan 8.230 nan 0.000 0.594 44 R N 1.197 121.772 120.500 0.126 0.000 2.080 44 R HA -0.062 4.278 4.340 0.000 0.000 0.236 44 R C -1.328 175.001 176.300 0.048 0.000 1.137 44 R CA 0.967 57.114 56.100 0.077 0.000 0.943 44 R CB -1.473 28.860 30.300 0.054 0.000 0.846 44 R HN 0.215 nan 8.270 nan 0.000 0.431 45 P HA 0.006 nan 4.420 nan 0.000 0.269 45 P C -1.087 176.138 177.300 -0.124 0.000 1.252 45 P CA 0.363 63.453 63.100 -0.017 0.000 0.780 45 P CB 0.293 31.996 31.700 0.006 0.000 0.829 46 K N 2.433 122.719 120.400 -0.190 0.000 2.382 46 K HA 0.520 4.840 4.320 0.000 0.000 0.275 46 K C -0.270 176.086 176.600 -0.406 0.000 1.009 46 K CA -0.636 55.424 56.287 -0.378 0.000 0.970 46 K CB 0.556 32.914 32.500 -0.238 0.000 0.934 46 K HN 0.407 nan 8.250 nan 0.000 0.479 47 A N 5.498 127.930 122.820 -0.646 0.000 2.626 47 A HA 0.258 4.578 4.320 0.000 0.000 0.293 47 A C 0.022 177.419 177.584 -0.312 0.000 1.111 47 A CA -1.122 50.685 52.037 -0.384 0.000 0.874 47 A CB 0.258 19.119 19.000 -0.231 0.000 1.451 47 A HN 0.916 nan 8.150 nan 0.000 0.396 48 M N 0.618 120.165 119.600 -0.089 0.000 2.317 48 M HA -0.139 4.341 4.480 0.000 0.000 0.338 48 M C 0.591 177.123 176.300 0.386 0.000 0.545 48 M CA 1.103 56.526 55.300 0.204 0.000 0.599 48 M CB -1.504 31.193 32.600 0.163 0.000 1.107 48 M HN 1.516 nan 8.290 nan 0.000 0.392 49 V N -0.664 119.481 119.914 0.385 0.000 3.133 49 V HA 0.451 4.571 4.120 0.000 0.000 0.305 49 V C 1.259 177.434 176.094 0.135 0.000 1.084 49 V CA -0.031 62.415 62.300 0.243 0.000 1.089 49 V CB 1.318 33.201 31.823 0.099 0.000 1.073 49 V HN 1.144 nan 8.190 nan 0.000 0.477 50 S N -0.535 115.214 115.700 0.082 0.000 2.677 50 S HA 0.240 4.710 4.470 0.000 0.000 0.246 50 S C 0.855 175.468 174.600 0.020 0.000 1.005 50 S CA 0.102 58.334 58.200 0.054 0.000 1.062 50 S CB -0.791 62.440 63.200 0.052 0.000 0.778 50 S HN 1.046 nan 8.310 nan 0.000 0.461 51 K N -0.813 119.590 120.400 0.005 0.000 3.580 51 K HA -0.195 4.125 4.320 0.000 0.000 0.288 51 K C 1.197 177.781 176.600 -0.028 0.000 1.160 51 K CA 1.506 57.786 56.287 -0.010 0.000 1.053 51 K CB -1.680 30.824 32.500 0.006 0.000 1.362 51 K HN 0.621 nan 8.250 nan 0.000 0.436 52 G N -0.887 107.897 108.800 -0.026 0.000 2.833 52 G HA2 -0.012 3.948 3.960 0.000 0.000 0.210 52 G HA3 -0.012 3.948 3.960 0.000 0.000 0.210 52 G C 0.715 175.582 174.900 -0.054 0.000 1.139 52 G CA 0.624 45.704 45.100 -0.032 0.000 0.771 52 G HN 0.294 nan 8.290 nan 0.000 0.535 53 D N -0.226 120.131 120.400 -0.072 0.000 2.474 53 D HA 0.084 4.724 4.640 0.000 0.000 0.213 53 D C 2.006 178.186 176.300 -0.200 0.000 1.120 53 D CA -0.336 53.596 54.000 -0.113 0.000 0.836 53 D CB 0.964 41.712 40.800 -0.087 0.000 1.019 53 D HN 0.148 nan 8.370 nan 0.000 0.507 54 L N 1.645 122.762 121.223 -0.176 0.000 2.017 54 L HA 0.015 4.355 4.340 0.000 0.000 0.208 54 L C 2.124 178.821 176.870 -0.288 0.000 1.073 54 L CA 1.921 56.608 54.840 -0.254 0.000 0.745 54 L CB -0.898 41.086 42.059 -0.124 0.000 0.894 54 L HN 0.021 nan 8.230 nan 0.000 0.432 55 G N -1.316 107.376 108.800 -0.181 0.000 2.708 55 G HA2 -0.096 3.864 3.960 0.000 0.000 0.210 55 G HA3 -0.096 3.864 3.960 0.000 0.000 0.210 55 G C 1.093 175.885 174.900 -0.180 0.000 1.141 55 G CA 0.362 45.369 45.100 -0.156 0.000 0.788 55 G HN 0.347 nan 8.290 nan 0.000 0.531 56 L N -0.035 121.046 121.223 -0.237 0.000 2.808 56 L HA 0.360 4.700 4.340 0.000 0.000 0.246 56 L C 1.539 178.205 176.870 -0.340 0.000 1.153 56 L CA 0.472 55.175 54.840 -0.228 0.000 0.956 56 L CB 1.298 43.250 42.059 -0.179 0.000 1.270 56 L HN 0.038 nan 8.230 nan 0.000 0.528 57 V N -1.790 117.823 119.914 -0.501 0.000 3.473 57 V HA 0.138 4.258 4.120 0.000 0.000 0.253 57 V C 1.478 177.229 176.094 -0.571 0.000 1.340 57 V CA 0.340 62.201 62.300 -0.730 0.000 1.103 57 V CB 0.555 31.570 31.823 -1.347 0.000 0.881 57 V HN 0.146 nan 8.190 nan 0.000 0.451 58 I N 0.887 121.186 120.570 -0.451 0.000 3.749 58 I HA 0.254 4.424 4.170 0.000 0.000 0.314 58 I C 1.718 177.764 176.117 -0.118 0.000 1.267 58 I CA 0.921 62.116 61.300 -0.174 0.000 1.169 58 I CB -0.049 37.900 38.000 -0.084 0.000 1.009 58 I HN 0.256 nan 8.210 nan 0.000 0.444 59 A N -1.005 121.723 122.820 -0.153 0.000 2.390 59 A HA 0.149 4.469 4.320 0.000 0.000 0.225 59 A C 1.833 179.361 177.584 -0.092 0.000 1.232 59 A CA 0.048 52.020 52.037 -0.109 0.000 0.964 59 A CB -0.235 18.701 19.000 -0.106 0.000 1.064 59 A HN 0.452 nan 8.150 nan 0.000 0.525 60 C N -0.695 118.536 119.300 -0.114 0.000 2.558 60 C HA 0.415 4.875 4.460 0.000 0.000 0.288 60 C C 0.747 175.731 174.990 -0.010 0.000 1.338 60 C CA 0.290 59.267 59.018 -0.069 0.000 1.760 60 C CB -0.596 27.079 27.740 -0.108 0.000 2.159 60 C HN 0.471 nan 8.230 nan 0.000 0.518 61 L N 1.230 122.450 121.223 -0.004 0.000 2.506 61 L HA 0.263 4.603 4.340 0.000 0.000 0.247 61 L C -1.874 175.031 176.870 0.057 0.000 1.141 61 L CA -1.146 53.750 54.840 0.095 0.000 0.973 61 L CB 0.550 42.743 42.059 0.223 0.000 1.319 61 L HN 0.038 nan 8.230 nan 0.000 0.455 62 P HA -0.168 nan 4.420 nan 0.000 0.215 62 P C 0.092 177.198 177.300 -0.323 0.000 1.157 62 P CA 1.385 64.337 63.100 -0.246 0.000 0.868 62 P CB 0.061 31.507 31.700 -0.423 0.000 0.788 63 Y N -0.741 119.586 120.300 0.045 0.000 2.880 63 Y HA 0.533 5.083 4.550 0.000 0.000 0.386 63 Y C 0.880 176.802 175.900 0.037 0.000 1.172 63 Y CA -0.862 57.258 58.100 0.034 0.000 1.770 63 Y CB -0.689 37.786 38.460 0.026 0.000 1.809 63 Y HN -0.071 nan 8.280 nan 0.000 0.472 64 A N 0.000 122.889 122.820 0.115 0.000 2.254 64 A HA 0.000 4.320 4.320 0.000 0.000 0.244 64 A CA 0.000 52.075 52.037 0.064 0.000 0.836 64 A CB 0.000 19.057 19.000 0.095 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486