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 2x6l_1_E DATA FIRST_RESID 4 DATA SEQUENCE GSDPPTAccF SYTARKLPRN FVVDYYETSS LcSQPAVVFQ TKRSKQVcAD DATA SEQUENCE PSESWVQEYV YDLELN 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 4 G C 0.000 174.892 174.900 -0.013 0.000 0.946 4 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 5 S N -1.426 114.268 115.700 -0.010 0.000 2.383 5 S HA 0.074 4.545 4.470 0.001 0.000 0.227 5 S C 0.502 175.098 174.600 -0.007 0.000 1.026 5 S CA 2.018 60.213 58.200 -0.008 0.000 0.981 5 S CB -0.040 63.156 63.200 -0.006 0.000 0.818 5 S HN 0.447 nan 8.310 nan 0.000 0.472 6 D N 1.884 122.280 120.400 -0.006 0.000 2.846 6 D HA 0.407 5.048 4.640 0.001 0.000 0.279 6 D C -2.847 173.451 176.300 -0.004 0.000 1.222 6 D CA -0.822 53.175 54.000 -0.004 0.000 0.769 6 D CB 1.015 41.815 40.800 -0.001 0.000 1.299 6 D HN 0.331 nan 8.370 nan 0.000 0.537 7 P HA 0.380 nan 4.420 nan 0.000 0.276 7 P C -2.354 174.944 177.300 -0.003 0.000 1.244 7 P CA -1.210 61.885 63.100 -0.008 0.000 0.801 7 P CB -0.018 31.672 31.700 -0.017 0.000 1.006 8 P HA 0.191 nan 4.420 nan 0.000 0.269 8 P C -0.635 176.668 177.300 0.005 0.000 1.215 8 P CA -0.031 63.076 63.100 0.011 0.000 0.780 8 P CB 0.275 31.985 31.700 0.016 0.000 0.898 9 T N 0.822 115.384 114.554 0.014 0.000 2.824 9 T HA 0.573 4.924 4.350 0.001 0.000 0.280 9 T C -0.164 174.547 174.700 0.019 0.000 0.995 9 T CA -0.466 61.638 62.100 0.008 0.000 1.009 9 T CB 1.285 70.158 68.868 0.009 0.000 0.955 9 T HN 0.448 nan 8.240 nan 0.000 0.452 10 A N 2.035 124.869 122.820 0.024 0.000 2.404 10 A HA 0.529 4.849 4.320 0.001 0.000 0.273 10 A C 0.090 177.676 177.584 0.004 0.000 1.144 10 A CA -0.503 51.564 52.037 0.050 0.000 0.806 10 A CB -0.545 18.538 19.000 0.137 0.000 1.080 10 A HN 0.960 nan 8.150 nan 0.000 0.509 11 c N 1.608 120.154 118.600 -0.089 0.000 2.634 11 c HA 0.569 5.139 4.570 0.001 0.000 0.313 11 c C 0.103 173.919 174.090 -0.457 0.000 1.198 11 c CA -0.786 55.367 56.329 -0.293 0.000 1.605 11 c CB 0.883 43.138 42.510 -0.425 0.000 2.196 11 c HN 0.854 nan 8.230 nan 0.000 0.486 12 c N 2.057 120.362 118.600 -0.492 0.000 2.295 12 c HA 0.510 5.080 4.570 0.001 0.000 0.331 12 c C 0.726 174.385 174.090 -0.718 0.000 1.280 12 c CA -0.235 55.820 56.329 -0.456 0.000 1.746 12 c CB -0.735 41.634 42.510 -0.235 0.000 2.328 12 c HN 0.925 nan 8.230 nan 0.000 0.521 13 F N 1.189 121.022 119.950 -0.194 0.000 2.637 13 F HA 0.154 4.681 4.527 0.000 0.000 0.284 13 F C 1.555 177.158 175.800 -0.328 0.000 1.105 13 F CA 0.213 58.080 58.000 -0.222 0.000 1.356 13 F CB -0.164 38.766 39.000 -0.117 0.000 1.096 13 F HN 0.560 nan 8.300 nan 0.000 0.616 14 S N -0.530 115.085 115.700 -0.141 0.000 2.482 14 S HA 0.609 5.079 4.470 0.001 0.000 0.303 14 S C -1.063 173.406 174.600 -0.219 0.000 1.091 14 S CA -0.485 57.611 58.200 -0.174 0.000 1.057 14 S CB 1.024 64.216 63.200 -0.013 0.000 1.031 14 S HN 0.041 nan 8.310 nan 0.000 0.485 15 Y N 0.964 121.299 120.300 0.059 0.000 2.458 15 Y HA 0.548 5.098 4.550 0.000 0.000 0.322 15 Y C 1.365 177.319 175.900 0.090 0.000 1.259 15 Y CA -0.908 57.229 58.100 0.061 0.000 1.302 15 Y CB 0.801 39.292 38.460 0.052 0.000 1.314 15 Y HN 0.714 nan 8.280 nan 0.000 0.509 16 T N 0.496 115.239 114.554 0.316 0.000 2.869 16 T HA 0.422 4.772 4.350 0.001 0.000 0.295 16 T C 0.791 175.628 174.700 0.229 0.000 0.987 16 T CA -0.006 62.238 62.100 0.240 0.000 1.109 16 T CB 0.441 69.466 68.868 0.261 0.000 0.932 16 T HN 0.782 nan 8.240 nan 0.000 0.518 17 A N 5.640 128.549 122.820 0.148 0.000 2.218 17 A HA 0.213 4.533 4.320 0.001 0.000 0.209 17 A C 1.028 178.637 177.584 0.042 0.000 1.168 17 A CA 0.158 52.260 52.037 0.108 0.000 0.804 17 A CB 0.112 19.156 19.000 0.074 0.000 0.834 17 A HN 0.737 nan 8.150 nan 0.000 0.482 18 R N 0.677 121.187 120.500 0.016 0.000 2.404 18 R HA 0.328 4.668 4.340 0.001 0.000 0.291 18 R C -0.456 175.642 176.300 -0.336 0.000 1.025 18 R CA -0.525 55.505 56.100 -0.117 0.000 0.991 18 R CB 0.867 31.119 30.300 -0.079 0.000 1.053 18 R HN 0.201 nan 8.270 nan 0.000 0.479 19 K N 3.487 123.505 120.400 -0.636 0.000 2.316 19 K HA 0.170 4.490 4.320 0.001 0.000 0.289 19 K C -0.118 175.947 176.600 -0.891 0.000 1.070 19 K CA -0.318 55.150 56.287 -1.365 0.000 0.928 19 K CB 0.480 32.228 32.500 -1.253 0.000 1.039 19 K HN 0.464 nan 8.250 nan 0.000 0.480 20 L N 6.506 127.196 121.223 -0.889 0.000 2.456 20 L HA 0.121 4.461 4.340 0.001 0.000 0.272 20 L C -1.895 174.795 176.870 -0.300 0.000 1.189 20 L CA -1.886 52.749 54.840 -0.342 0.000 0.846 20 L CB 0.395 42.446 42.059 -0.014 0.000 1.111 20 L HN 0.551 nan 8.230 nan 0.000 0.475 21 P HA 0.013 nan 4.420 nan 0.000 0.266 21 P C 0.034 177.174 177.300 -0.265 0.000 1.215 21 P CA -0.176 62.613 63.100 -0.519 0.000 0.763 21 P CB 0.628 31.565 31.700 -1.272 0.000 0.806 22 R N 5.366 125.773 120.500 -0.154 0.000 2.154 22 R HA -0.203 4.138 4.340 0.001 0.000 0.248 22 R C 1.433 177.615 176.300 -0.197 0.000 1.155 22 R CA 2.077 57.965 56.100 -0.354 0.000 0.979 22 R CB -0.831 29.197 30.300 -0.453 0.000 0.869 22 R HN 0.484 nan 8.270 nan 0.000 0.452 23 N N -0.375 118.269 118.700 -0.093 0.000 2.515 23 N HA -0.123 4.617 4.740 0.001 0.000 0.185 23 N C 1.322 177.000 175.510 0.281 0.000 1.109 23 N CA 0.774 53.856 53.050 0.055 0.000 0.903 23 N CB -0.437 38.089 38.487 0.065 0.000 0.969 23 N HN 0.370 nan 8.380 nan 0.000 0.450 24 F N 0.661 120.594 119.950 -0.029 0.000 2.416 24 F HA 0.115 4.642 4.527 -0.000 0.000 0.296 24 F C 0.720 176.532 175.800 0.020 0.000 1.099 24 F CA -0.245 57.758 58.000 0.004 0.000 1.427 24 F CB 0.509 39.520 39.000 0.018 0.000 1.079 24 F HN -0.166 nan 8.300 nan 0.000 0.536 25 V N 2.024 122.050 119.914 0.186 0.000 2.432 25 V HA 0.019 4.139 4.120 0.001 0.000 0.271 25 V C 0.897 177.055 176.094 0.106 0.000 1.046 25 V CA -0.207 62.170 62.300 0.129 0.000 0.945 25 V CB 1.328 33.149 31.823 -0.004 0.000 0.992 25 V HN 0.144 nan 8.190 nan 0.000 0.471 26 V N -0.046 119.956 119.914 0.147 0.000 3.605 26 V HA 0.538 4.659 4.120 0.001 0.000 0.284 26 V C 0.171 176.364 176.094 0.165 0.000 1.386 26 V CA 0.364 62.738 62.300 0.123 0.000 1.053 26 V CB 0.566 32.446 31.823 0.095 0.000 0.857 26 V HN 0.765 nan 8.190 nan 0.000 0.436 27 D N -0.904 119.644 120.400 0.248 0.000 2.710 27 D HA 0.412 5.053 4.640 0.001 0.000 0.276 27 D C -1.690 174.874 176.300 0.440 0.000 1.267 27 D CA -0.144 54.029 54.000 0.288 0.000 0.772 27 D CB 2.259 43.164 40.800 0.174 0.000 1.299 27 D HN 0.332 nan 8.370 nan 0.000 0.421 28 Y N -0.821 119.596 120.300 0.195 0.000 2.644 28 Y HA 0.786 5.336 4.550 0.000 0.000 0.338 28 Y C -1.618 174.343 175.900 0.102 0.000 1.119 28 Y CA -1.142 57.010 58.100 0.087 0.000 1.060 28 Y CB 1.403 39.868 38.460 0.008 0.000 1.294 28 Y HN 0.435 nan 8.280 nan 0.000 0.472 29 Y N -1.269 118.927 120.300 -0.174 0.000 2.624 29 Y HA 0.667 5.217 4.550 0.001 0.000 0.334 29 Y C -1.787 174.063 175.900 -0.083 0.000 1.155 29 Y CA -1.690 56.240 58.100 -0.284 0.000 1.046 29 Y CB 1.549 39.887 38.460 -0.204 0.000 1.316 29 Y HN 0.820 nan 8.280 nan 0.000 0.457 30 E N 1.439 121.747 120.200 0.181 0.000 2.204 30 E HA 0.456 4.807 4.350 0.001 0.000 0.276 30 E C -0.730 175.994 176.600 0.206 0.000 0.974 30 E CA -1.049 55.408 56.400 0.096 0.000 0.815 30 E CB 1.523 31.272 29.700 0.082 0.000 1.119 30 E HN 0.768 nan 8.360 nan 0.000 0.393 31 T N 0.483 115.091 114.554 0.091 0.000 2.913 31 T HA 0.096 4.447 4.350 0.001 0.000 0.297 31 T C 0.591 175.327 174.700 0.058 0.000 1.029 31 T CA -0.837 61.333 62.100 0.117 0.000 1.104 31 T CB 1.443 70.323 68.868 0.019 0.000 0.964 31 T HN 0.364 nan 8.240 nan 0.000 0.532 32 S N 1.764 117.492 115.700 0.045 0.000 2.593 32 S HA -0.057 4.413 4.470 0.001 0.000 0.303 32 S C 1.692 176.296 174.600 0.007 0.000 1.267 32 S CA -0.032 58.177 58.200 0.015 0.000 1.047 32 S CB -0.209 62.994 63.200 0.004 0.000 0.777 32 S HN 1.035 nan 8.310 nan 0.000 0.498 33 S N 4.989 120.692 115.700 0.006 0.000 2.442 33 S HA -0.093 4.378 4.470 0.001 0.000 0.236 33 S C 1.683 176.288 174.600 0.007 0.000 1.007 33 S CA 1.152 59.355 58.200 0.006 0.000 0.965 33 S CB -0.609 62.594 63.200 0.006 0.000 0.773 33 S HN 0.740 nan 8.310 nan 0.000 0.504 34 L N 0.929 122.156 121.223 0.007 0.000 2.275 34 L HA 0.021 4.362 4.340 0.001 0.000 0.215 34 L C 1.180 178.059 176.870 0.016 0.000 1.119 34 L CA -0.177 54.670 54.840 0.013 0.000 0.790 34 L CB -0.892 41.175 42.059 0.013 0.000 0.919 34 L HN 0.357 nan 8.230 nan 0.000 0.443 35 c N 0.259 118.859 118.600 -0.000 0.000 2.676 35 c HA 0.023 4.593 4.570 0.001 0.000 0.416 35 c C 2.340 176.433 174.090 0.006 0.000 1.299 35 c CA 0.084 56.401 56.329 -0.020 0.000 2.048 35 c CB 1.103 43.558 42.510 -0.091 0.000 2.713 35 c HN 0.565 nan 8.230 nan 0.000 0.624 36 S N 1.641 117.368 115.700 0.044 0.000 2.383 36 S HA -0.163 4.307 4.470 0.001 0.000 0.229 36 S C 0.416 175.045 174.600 0.049 0.000 1.030 36 S CA 1.262 59.514 58.200 0.086 0.000 1.002 36 S CB -0.343 62.980 63.200 0.205 0.000 0.829 36 S HN 0.940 nan 8.310 nan 0.000 0.467 37 Q N 0.185 119.987 119.800 0.004 0.000 2.456 37 Q HA 0.747 5.088 4.340 0.001 0.000 0.283 37 Q C -3.469 172.535 176.000 0.007 0.000 1.084 37 Q CA -2.643 53.172 55.803 0.020 0.000 0.801 37 Q CB 1.261 30.029 28.738 0.050 0.000 1.434 37 Q HN 0.028 nan 8.270 nan 0.000 0.419 38 P HA 0.493 nan 4.420 nan 0.000 0.279 38 P C -1.490 175.840 177.300 0.050 0.000 1.239 38 P CA -0.251 62.860 63.100 0.020 0.000 0.789 38 P CB 1.268 32.971 31.700 0.006 0.000 0.933 39 A N 1.945 124.766 122.820 0.002 0.000 2.574 39 A HA 0.570 4.890 4.320 0.001 0.000 0.297 39 A C -1.245 176.257 177.584 -0.136 0.000 1.062 39 A CA -0.591 51.446 52.037 -0.000 0.000 0.686 39 A CB 1.175 20.235 19.000 0.100 0.000 1.285 39 A HN 0.286 nan 8.150 nan 0.000 0.403 40 V N 1.401 121.161 119.914 -0.257 0.000 2.439 40 V HA 0.468 4.588 4.120 0.001 0.000 0.282 40 V C -0.260 175.520 176.094 -0.524 0.000 1.039 40 V CA -0.413 61.634 62.300 -0.421 0.000 0.913 40 V CB 1.535 32.976 31.823 -0.636 0.000 0.983 40 V HN 0.650 nan 8.190 nan 0.000 0.460 41 V N 5.856 125.387 119.914 -0.639 0.000 2.357 41 V HA 0.443 4.564 4.120 0.001 0.000 0.284 41 V C -0.373 175.444 176.094 -0.461 0.000 1.018 41 V CA -0.463 61.482 62.300 -0.593 0.000 0.841 41 V CB 1.116 32.377 31.823 -0.936 0.000 0.991 41 V HN 0.611 nan 8.190 nan 0.000 0.437 42 F N 3.010 122.950 119.950 -0.017 0.000 2.371 42 F HA 0.516 5.044 4.527 0.000 0.000 0.329 42 F C 0.744 176.609 175.800 0.109 0.000 1.107 42 F CA -0.459 57.605 58.000 0.106 0.000 1.137 42 F CB 1.047 40.171 39.000 0.206 0.000 1.214 42 F HN 0.410 nan 8.300 nan 0.000 0.536 43 Q N 1.272 121.292 119.800 0.368 0.000 2.325 43 Q HA 0.369 4.709 4.340 0.001 0.000 0.270 43 Q C -0.274 175.861 176.000 0.226 0.000 1.020 43 Q CA -0.920 55.033 55.803 0.250 0.000 0.785 43 Q CB 1.942 30.809 28.738 0.215 0.000 1.259 43 Q HN 0.762 nan 8.270 nan 0.000 0.452 44 T N -1.446 113.218 114.554 0.182 0.000 2.816 44 T HA 0.189 4.540 4.350 0.001 0.000 0.282 44 T C 1.073 175.822 174.700 0.081 0.000 0.993 44 T CA -0.645 61.540 62.100 0.142 0.000 0.994 44 T CB 1.179 70.112 68.868 0.109 0.000 1.025 44 T HN 0.610 nan 8.240 nan 0.000 0.529 45 K N -0.035 120.388 120.400 0.039 0.000 2.173 45 K HA -0.099 4.221 4.320 0.001 0.000 0.207 45 K C 2.256 178.850 176.600 -0.009 0.000 1.046 45 K CA 1.393 57.683 56.287 0.005 0.000 0.929 45 K CB -0.093 32.382 32.500 -0.041 0.000 0.720 45 K HN 0.513 nan 8.250 nan 0.000 0.453 46 R N -0.411 120.073 120.500 -0.027 0.000 2.320 46 R HA 0.073 4.414 4.340 0.001 0.000 0.211 46 R C 0.006 176.314 176.300 0.013 0.000 0.931 46 R CA 0.697 56.784 56.100 -0.022 0.000 1.071 46 R CB 0.319 30.589 30.300 -0.050 0.000 1.025 46 R HN 0.162 nan 8.270 nan 0.000 0.495 47 S N -0.555 115.168 115.700 0.039 0.000 3.228 47 S HA -0.193 4.278 4.470 0.001 0.000 0.282 47 S C 0.073 174.717 174.600 0.073 0.000 1.286 47 S CA 0.970 59.205 58.200 0.059 0.000 1.066 47 S CB -1.192 62.034 63.200 0.043 0.000 1.277 47 S HN 0.417 nan 8.310 nan 0.000 0.661 48 K N 1.327 121.771 120.400 0.072 0.000 2.230 48 K HA 0.284 4.605 4.320 0.001 0.000 0.253 48 K C 0.463 177.138 176.600 0.124 0.000 1.008 48 K CA 0.177 56.517 56.287 0.089 0.000 0.910 48 K CB 0.192 32.743 32.500 0.084 0.000 0.994 48 K HN 0.223 nan 8.250 nan 0.000 0.495 49 Q N 1.450 121.325 119.800 0.124 0.000 2.310 49 Q HA 0.335 4.676 4.340 0.001 0.000 0.270 49 Q C -1.361 174.717 176.000 0.130 0.000 1.025 49 Q CA -0.684 55.198 55.803 0.131 0.000 0.772 49 Q CB 2.177 30.988 28.738 0.122 0.000 1.253 49 Q HN 0.231 nan 8.270 nan 0.000 0.450 50 V N 1.963 121.972 119.914 0.159 0.000 2.376 50 V HA 0.244 4.364 4.120 0.001 0.000 0.287 50 V C 0.019 176.202 176.094 0.148 0.000 1.015 50 V CA -0.851 61.565 62.300 0.194 0.000 0.834 50 V CB 1.568 33.573 31.823 0.303 0.000 1.001 50 V HN 0.861 nan 8.190 nan 0.000 0.428 51 c N 4.856 123.524 118.600 0.114 0.000 2.648 51 c HA 0.636 5.206 4.570 0.001 0.000 0.415 51 c C 0.996 175.214 174.090 0.214 0.000 1.366 51 c CA -0.119 56.271 56.329 0.101 0.000 1.756 51 c CB -0.763 41.802 42.510 0.092 0.000 2.549 51 c HN 0.997 nan 8.230 nan 0.000 0.597 52 A N 2.927 125.787 122.820 0.066 0.000 2.365 52 A HA 0.582 4.902 4.320 0.001 0.000 0.318 52 A C -0.516 176.816 177.584 -0.420 0.000 1.091 52 A CA -0.369 51.634 52.037 -0.057 0.000 0.763 52 A CB 0.739 19.649 19.000 -0.150 0.000 1.248 52 A HN 0.798 nan 8.150 nan 0.000 0.442 53 D N 2.867 122.773 120.400 -0.822 0.000 2.344 53 D HA 0.255 4.895 4.640 0.001 0.000 0.253 53 D C -1.683 174.206 176.300 -0.685 0.000 1.255 53 D CA -1.727 51.450 54.000 -1.373 0.000 0.894 53 D CB 1.160 41.226 40.800 -1.223 0.000 1.067 53 D HN 0.101 nan 8.370 nan 0.000 0.492 54 P HA -0.093 nan 4.420 nan 0.000 0.221 54 P C 1.065 178.205 177.300 -0.266 0.000 1.145 54 P CA 0.739 63.641 63.100 -0.331 0.000 0.795 54 P CB 0.240 31.812 31.700 -0.213 0.000 0.775 55 S N -1.016 114.528 115.700 -0.259 0.000 2.474 55 S HA -0.088 4.382 4.470 0.001 0.000 0.235 55 S C 0.755 175.251 174.600 -0.173 0.000 0.997 55 S CA 0.840 58.936 58.200 -0.173 0.000 0.949 55 S CB -0.604 62.517 63.200 -0.132 0.000 0.766 55 S HN 0.379 nan 8.310 nan 0.000 0.517 56 E N 1.133 121.182 120.200 -0.252 0.000 2.266 56 E HA 0.229 4.579 4.350 0.001 0.000 0.277 56 E C 0.966 177.412 176.600 -0.257 0.000 1.018 56 E CA -0.133 56.137 56.400 -0.217 0.000 0.840 56 E CB 1.077 30.633 29.700 -0.240 0.000 1.082 56 E HN 0.282 nan 8.360 nan 0.000 0.395 57 S N 4.348 119.977 115.700 -0.117 0.000 2.387 57 S HA -0.138 4.332 4.470 0.001 0.000 0.226 57 S C 1.802 176.349 174.600 -0.088 0.000 1.026 57 S CA 0.540 58.683 58.200 -0.095 0.000 0.972 57 S CB -0.400 62.781 63.200 -0.032 0.000 0.814 57 S HN 0.859 nan 8.310 nan 0.000 0.477 58 W N 2.350 123.554 121.300 -0.160 0.000 2.358 58 W HA -0.064 4.597 4.660 0.002 0.000 0.303 58 W C 1.492 177.831 176.519 -0.300 0.000 1.208 58 W CA 0.888 58.070 57.345 -0.272 0.000 1.274 58 W CB -1.166 28.053 29.460 -0.402 0.000 1.138 58 W HN 0.195 nan 8.180 nan 0.000 0.515 59 V N 2.608 121.830 119.914 -1.154 0.000 2.287 59 V HA -0.355 3.765 4.120 0.001 0.000 0.248 59 V C 2.901 178.850 176.094 -0.242 0.000 1.053 59 V CA 2.720 64.490 62.300 -0.884 0.000 1.027 59 V CB -1.154 30.122 31.823 -0.912 0.000 0.646 59 V HN 0.233 nan 8.190 nan 0.000 0.447 60 Q N -0.180 119.489 119.800 -0.218 0.000 2.050 60 Q HA -0.264 4.076 4.340 0.001 0.000 0.202 60 Q C 2.247 178.277 176.000 0.050 0.000 0.980 60 Q CA 1.911 57.678 55.803 -0.061 0.000 0.840 60 Q CB -0.288 28.368 28.738 -0.137 0.000 0.898 60 Q HN 0.708 nan 8.270 nan 0.000 0.424 61 E N 0.262 120.465 120.200 0.005 0.000 2.077 61 E HA -0.179 4.171 4.350 0.001 0.000 0.193 61 E C 1.801 178.575 176.600 0.290 0.000 0.989 61 E CA 1.068 57.525 56.400 0.096 0.000 0.800 61 E CB -0.176 29.593 29.700 0.115 0.000 0.746 61 E HN 0.426 nan 8.360 nan 0.000 0.452 62 Y N 0.260 120.597 120.300 0.062 0.000 2.128 62 Y HA -0.275 4.275 4.550 0.000 0.000 0.284 62 Y C 2.480 178.426 175.900 0.076 0.000 1.154 62 Y CA 0.545 58.677 58.100 0.053 0.000 1.149 62 Y CB -0.078 38.341 38.460 -0.067 0.000 0.976 62 Y HN -0.072 nan 8.280 nan 0.000 0.505 63 V N -0.902 119.141 119.914 0.215 0.000 2.287 63 V HA -0.355 3.765 4.120 0.001 0.000 0.248 63 V C 1.815 177.868 176.094 -0.068 0.000 1.053 63 V CA 1.910 64.107 62.300 -0.171 0.000 1.027 63 V CB -0.922 30.667 31.823 -0.390 0.000 0.646 63 V HN 0.378 nan 8.190 nan 0.000 0.447 64 Y N 0.611 120.863 120.300 -0.080 0.000 2.165 64 Y HA -0.281 4.269 4.550 0.001 0.000 0.286 64 Y C 2.417 178.310 175.900 -0.012 0.000 1.155 64 Y CA 2.053 60.131 58.100 -0.037 0.000 1.164 64 Y CB -0.672 37.779 38.460 -0.015 0.000 0.978 64 Y HN 0.405 nan 8.280 nan 0.000 0.513 65 D N -0.526 119.969 120.400 0.160 0.000 2.144 65 D HA -0.144 4.497 4.640 0.001 0.000 0.200 65 D C 2.017 178.345 176.300 0.047 0.000 0.978 65 D CA 0.855 54.901 54.000 0.077 0.000 0.833 65 D CB -0.194 40.620 40.800 0.023 0.000 0.961 65 D HN 0.248 nan 8.370 nan 0.000 0.470 66 L N 0.052 121.307 121.223 0.053 0.000 2.027 66 L HA -0.112 4.228 4.340 0.001 0.000 0.206 66 L C 2.447 179.379 176.870 0.103 0.000 1.074 66 L CA 0.989 55.884 54.840 0.092 0.000 0.745 66 L CB -0.331 41.835 42.059 0.178 0.000 0.898 66 L HN 0.046 nan 8.230 nan 0.000 0.433 67 E N 0.673 120.919 120.200 0.077 0.000 2.017 67 E HA -0.145 4.206 4.350 0.001 0.000 0.193 67 E C 0.753 177.376 176.600 0.038 0.000 0.997 67 E CA 1.179 57.618 56.400 0.065 0.000 0.804 67 E CB -0.146 29.544 29.700 -0.018 0.000 0.757 67 E HN 0.358 nan 8.360 nan 0.000 0.448 68 L N -0.131 121.108 121.223 0.027 0.000 2.828 68 L HA 0.576 4.917 4.340 0.001 0.000 0.233 68 L C -0.455 176.436 176.870 0.035 0.000 1.250 68 L CA -0.374 54.483 54.840 0.029 0.000 1.125 68 L CB 0.078 42.152 42.059 0.026 0.000 1.432 68 L HN -0.154 nan 8.230 nan 0.000 0.444 69 N N 0.000 118.720 118.700 0.034 0.000 1.763 69 N HA 0.000 4.740 4.740 0.001 0.000 0.220 69 N CA 0.000 53.066 53.050 0.026 0.000 0.885 69 N CB 0.000 38.500 38.487 0.022 0.000 1.341 69 N HN 0.000 nan 8.380 nan 0.000 0.667