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 2pl6_1_F DATA FIRST_RESID 1 DATA SEQUENCE AVcPTGLFSN PLccATNVLD LIGVDcKTPT IAVDTGAIFQ AHcASKGSKP DATA SEQUENCE LccVAPVADQ ALLcQKAIGT F 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 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.577 177.584 -0.012 0.000 0.000 1 A CA 0.000 52.023 52.037 -0.023 0.000 0.000 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.000 2 V N -2.372 117.515 119.914 -0.045 0.000 2.871 2 V HA 0.149 4.273 4.120 0.007 0.000 0.256 2 V C 0.810 176.928 176.094 0.039 0.000 1.082 2 V CA 1.015 63.316 62.300 0.002 0.000 1.105 2 V CB -0.821 30.944 31.823 -0.097 0.000 0.713 2 V HN 0.841 nan 8.190 nan 0.000 0.473 3 c N 1.262 119.860 118.600 -0.003 0.000 2.707 3 c HA 0.701 5.275 4.570 0.007 0.000 0.313 3 c C -2.461 171.657 174.090 0.047 0.000 1.209 3 c CA -1.066 55.290 56.329 0.045 0.000 1.635 3 c CB 1.824 44.357 42.510 0.038 0.000 2.206 3 c HN 0.452 nan 8.230 nan 0.000 0.485 4 P HA 0.274 nan 4.420 nan 0.000 0.284 4 P C -0.210 177.130 177.300 0.067 0.000 1.253 4 P CA 0.199 63.342 63.100 0.071 0.000 0.800 4 P CB 0.851 32.607 31.700 0.094 0.000 0.961 5 T N -0.554 114.025 114.554 0.040 0.000 2.802 5 T HA 0.439 4.793 4.350 0.007 0.000 0.305 5 T C 0.955 175.669 174.700 0.025 0.000 1.053 5 T CA 0.589 62.704 62.100 0.024 0.000 1.058 5 T CB 0.180 69.054 68.868 0.011 0.000 0.988 5 T HN 0.870 nan 8.240 nan 0.000 0.539 6 G N 0.951 109.751 108.800 0.001 0.000 2.936 6 G HA2 -0.198 3.766 3.960 0.007 0.000 0.237 6 G HA3 -0.198 3.766 3.960 0.007 0.000 0.237 6 G C 0.339 175.202 174.900 -0.063 0.000 1.403 6 G CA 0.223 45.311 45.100 -0.020 0.000 1.011 6 G HN 1.101 nan 8.290 nan 0.000 0.568 7 L N 0.650 121.805 121.223 -0.112 0.000 1.961 7 L HA 0.445 4.790 4.340 0.007 0.000 0.209 7 L C 1.745 178.405 176.870 -0.351 0.000 1.075 7 L CA 2.187 56.839 54.840 -0.313 0.000 0.749 7 L CB -0.811 40.940 42.059 -0.514 0.000 0.890 7 L HN 0.430 nan 8.230 nan 0.000 0.433 8 F N 0.243 120.202 119.950 0.015 0.000 2.606 8 F HA 0.206 4.737 4.527 0.008 0.000 0.347 8 F C 1.282 177.093 175.800 0.018 0.000 1.207 8 F CA 0.140 58.153 58.000 0.021 0.000 1.306 8 F CB -0.548 38.471 39.000 0.031 0.000 1.657 8 F HN 0.191 nan 8.300 nan 0.000 0.606 9 S N -1.024 114.741 115.700 0.108 0.000 2.575 9 S HA 0.233 4.707 4.470 0.007 0.000 0.237 9 S C -0.063 174.561 174.600 0.039 0.000 0.975 9 S CA -0.575 57.664 58.200 0.064 0.000 0.960 9 S CB -0.636 62.578 63.200 0.023 0.000 0.822 9 S HN 0.444 nan 8.310 nan 0.000 0.472 10 N N 3.525 122.266 118.700 0.067 0.000 2.524 10 N HA 0.381 5.125 4.740 0.007 0.000 0.261 10 N C -3.117 172.430 175.510 0.063 0.000 0.998 10 N CA -1.610 51.464 53.050 0.040 0.000 0.915 10 N CB 1.985 40.497 38.487 0.042 0.000 1.187 10 N HN 0.222 nan 8.380 nan 0.000 0.507 11 P HA 0.166 nan 4.420 nan 0.000 0.281 11 P C -1.128 176.256 177.300 0.141 0.000 1.286 11 P CA -0.174 62.913 63.100 -0.022 0.000 0.772 11 P CB 0.972 32.332 31.700 -0.566 0.000 0.862 12 L N 4.417 125.838 121.223 0.329 0.000 2.371 12 L HA 0.442 4.786 4.340 0.007 0.000 0.262 12 L C -0.236 176.783 176.870 0.248 0.000 1.006 12 L CA -0.556 54.434 54.840 0.250 0.000 0.818 12 L CB 1.849 43.990 42.059 0.137 0.000 1.354 12 L HN 0.365 nan 8.230 nan 0.000 0.415 13 c N 1.198 119.895 118.600 0.161 0.000 2.246 13 c HA 0.662 5.236 4.570 0.007 0.000 0.329 13 c C -0.012 174.076 174.090 -0.004 0.000 1.221 13 c CA -0.813 55.544 56.329 0.047 0.000 1.697 13 c CB -0.890 41.636 42.510 0.027 0.000 2.312 13 c HN 0.759 nan 8.230 nan 0.000 0.509 14 c N 1.695 120.266 118.600 -0.048 0.000 2.719 14 c HA 0.716 5.290 4.570 0.007 0.000 0.327 14 c C 1.631 175.666 174.090 -0.092 0.000 1.238 14 c CA -0.547 55.749 56.329 -0.055 0.000 1.727 14 c CB 1.078 43.560 42.510 -0.046 0.000 2.256 14 c HN 0.979 nan 8.230 nan 0.000 0.489 15 A N 0.423 123.197 122.820 -0.077 0.000 1.929 15 A HA 0.311 4.635 4.320 0.007 0.000 0.216 15 A C 0.976 178.487 177.584 -0.122 0.000 1.176 15 A CA 2.096 54.081 52.037 -0.087 0.000 0.628 15 A CB -0.199 18.765 19.000 -0.060 0.000 0.816 15 A HN 0.987 nan 8.150 nan 0.000 0.444 16 T N -2.429 112.052 114.554 -0.122 0.000 2.770 16 T HA 0.354 4.709 4.350 0.007 0.000 0.323 16 T C -2.252 172.372 174.700 -0.127 0.000 1.683 16 T CA -0.622 61.382 62.100 -0.160 0.000 1.024 16 T CB 1.072 69.868 68.868 -0.120 0.000 1.557 16 T HN 0.118 nan 8.240 nan 0.000 0.494 17 N N 2.189 120.802 118.700 -0.145 0.000 2.800 17 N HA 0.419 5.163 4.740 0.007 0.000 0.240 17 N C -0.581 174.899 175.510 -0.050 0.000 1.096 17 N CA -0.318 52.678 53.050 -0.089 0.000 0.877 17 N CB 0.629 39.051 38.487 -0.109 0.000 1.138 17 N HN 0.485 nan 8.380 nan 0.000 0.509 18 V N 4.962 124.858 119.914 -0.029 0.000 2.539 18 V HA -0.069 4.055 4.120 0.007 0.000 0.300 18 V C 1.365 177.460 176.094 0.002 0.000 1.019 18 V CA 0.343 62.637 62.300 -0.010 0.000 1.160 18 V CB -0.541 31.280 31.823 -0.004 0.000 0.901 18 V HN 0.745 nan 8.190 nan 0.000 0.481 19 L N 3.797 125.026 121.223 0.011 0.000 4.001 19 L HA -0.255 4.090 4.340 0.007 0.000 0.413 19 L C 0.713 177.593 176.870 0.016 0.000 1.185 19 L CA 0.584 55.434 54.840 0.017 0.000 0.963 19 L CB -1.870 40.199 42.059 0.016 0.000 1.976 19 L HN 0.928 nan 8.230 nan 0.000 0.939 20 D N -2.055 118.353 120.400 0.014 0.000 2.911 20 D HA -0.231 4.413 4.640 0.007 0.000 0.227 20 D C 0.720 177.007 176.300 -0.021 0.000 1.164 20 D CA 1.308 55.310 54.000 0.003 0.000 0.782 20 D CB -0.543 40.270 40.800 0.021 0.000 1.094 20 D HN 0.473 nan 8.370 nan 0.000 0.425 21 L N -1.302 119.916 121.223 -0.007 0.000 2.860 21 L HA 0.291 4.635 4.340 0.007 0.000 0.251 21 L C -0.622 176.271 176.870 0.037 0.000 1.041 21 L CA 0.336 55.184 54.840 0.012 0.000 0.985 21 L CB 0.749 42.830 42.059 0.037 0.000 1.656 21 L HN -0.030 nan 8.230 nan 0.000 0.526 22 I N 1.840 122.425 120.570 0.024 0.000 2.312 22 I HA 0.477 4.651 4.170 0.007 0.000 0.290 22 I C 0.643 176.766 176.117 0.011 0.000 1.008 22 I CA -0.454 60.864 61.300 0.029 0.000 1.226 22 I CB 0.356 38.370 38.000 0.023 0.000 1.371 22 I HN 0.207 nan 8.210 nan 0.000 0.468 23 G N 6.116 114.929 108.800 0.022 0.000 2.364 23 G HA2 0.439 4.403 3.960 0.007 0.000 0.267 23 G HA3 0.439 4.403 3.960 0.007 0.000 0.267 23 G C -0.304 174.596 174.900 0.000 0.000 1.233 23 G CA -0.170 44.932 45.100 0.005 0.000 0.885 23 G HN 0.376 nan 8.290 nan 0.000 0.490 24 V N 3.448 123.352 119.914 -0.018 0.000 2.483 24 V HA 0.269 4.393 4.120 0.007 0.000 0.295 24 V C 0.103 176.185 176.094 -0.019 0.000 1.035 24 V CA -0.588 61.702 62.300 -0.016 0.000 0.896 24 V CB 1.641 33.450 31.823 -0.023 0.000 0.986 24 V HN 0.900 nan 8.190 nan 0.000 0.447 25 D N 1.805 122.198 120.400 -0.011 0.000 2.697 25 D HA -0.180 4.464 4.640 0.007 0.000 0.235 25 D C 0.102 176.397 176.300 -0.009 0.000 1.167 25 D CA 0.496 54.489 54.000 -0.011 0.000 0.656 25 D CB -0.671 40.118 40.800 -0.019 0.000 1.025 25 D HN 0.572 nan 8.370 nan 0.000 0.419 26 c N 0.861 119.463 118.600 0.003 0.000 2.536 26 c HA 0.422 4.996 4.570 0.007 0.000 0.396 26 c C 1.044 175.148 174.090 0.024 0.000 1.279 26 c CA -0.269 56.069 56.329 0.015 0.000 2.148 26 c CB 0.639 43.167 42.510 0.030 0.000 2.584 26 c HN 0.171 nan 8.230 nan 0.000 0.579 27 K N 1.408 121.828 120.400 0.035 0.000 2.469 27 K HA 0.423 4.747 4.320 0.007 0.000 0.254 27 K C -0.678 175.967 176.600 0.074 0.000 0.939 27 K CA -0.437 55.875 56.287 0.043 0.000 0.812 27 K CB 1.805 34.321 32.500 0.027 0.000 1.301 27 K HN 0.554 nan 8.250 nan 0.000 0.433 28 T N 3.453 118.049 114.554 0.070 0.000 2.930 28 T HA 0.134 4.488 4.350 0.007 0.000 0.306 28 T C -2.242 172.535 174.700 0.128 0.000 1.045 28 T CA -0.939 61.211 62.100 0.083 0.000 1.134 28 T CB 0.248 69.148 68.868 0.054 0.000 0.961 28 T HN 0.251 nan 8.240 nan 0.000 0.545 29 P HA 0.133 nan 4.420 nan 0.000 0.269 29 P C 0.834 178.255 177.300 0.203 0.000 1.215 29 P CA -0.240 63.029 63.100 0.281 0.000 0.780 29 P CB 0.349 32.148 31.700 0.164 0.000 0.898 30 T N -1.131 113.638 114.554 0.359 0.000 3.105 30 T HA 0.392 4.746 4.350 0.007 0.000 0.253 30 T C 0.665 175.362 174.700 -0.006 0.000 1.047 30 T CA -0.125 62.069 62.100 0.156 0.000 0.944 30 T CB -0.862 68.129 68.868 0.205 0.000 1.016 30 T HN 0.457 nan 8.240 nan 0.000 0.544 31 I N -3.039 117.400 120.570 -0.218 0.000 3.279 31 I HA 0.869 5.043 4.170 0.007 0.000 0.315 31 I C -1.167 174.810 176.117 -0.232 0.000 1.225 31 I CA -2.122 59.038 61.300 -0.234 0.000 0.947 31 I CB 1.419 39.237 38.000 -0.302 0.000 1.293 31 I HN -0.076 nan 8.210 nan 0.000 0.468 32 A N 2.049 124.774 122.820 -0.159 0.000 2.409 32 A HA 0.566 4.890 4.320 0.007 0.000 0.262 32 A C 0.021 177.520 177.584 -0.142 0.000 1.113 32 A CA -0.156 51.803 52.037 -0.130 0.000 0.790 32 A CB 0.371 19.320 19.000 -0.085 0.000 1.046 32 A HN 1.268 nan 8.150 nan 0.000 0.496 33 V N 1.480 121.302 119.914 -0.153 0.000 2.220 33 V HA 0.306 4.430 4.120 0.007 0.000 0.265 33 V C 0.146 176.161 176.094 -0.132 0.000 1.078 33 V CA -0.333 61.885 62.300 -0.136 0.000 0.872 33 V CB 0.226 31.904 31.823 -0.242 0.000 1.121 33 V HN 0.854 nan 8.190 nan 0.000 0.460 34 D N 2.510 122.870 120.400 -0.067 0.000 2.289 34 D HA -0.013 4.631 4.640 0.007 0.000 0.207 34 D C 1.008 177.298 176.300 -0.017 0.000 0.966 34 D CA 1.205 55.176 54.000 -0.048 0.000 0.868 34 D CB 0.438 41.219 40.800 -0.032 0.000 0.943 34 D HN 0.703 nan 8.370 nan 0.000 0.514 35 T N -3.829 110.736 114.554 0.018 0.000 2.916 35 T HA 0.515 4.870 4.350 0.007 0.000 0.292 35 T C 1.268 176.041 174.700 0.122 0.000 1.055 35 T CA -0.385 61.746 62.100 0.053 0.000 1.009 35 T CB 2.074 70.972 68.868 0.048 0.000 1.118 35 T HN -0.092 nan 8.240 nan 0.000 0.497 36 G N 0.450 109.333 108.800 0.137 0.000 2.404 36 G HA2 0.060 4.024 3.960 0.007 0.000 0.215 36 G HA3 0.060 4.024 3.960 0.007 0.000 0.215 36 G C 1.715 176.719 174.900 0.174 0.000 1.174 36 G CA 0.833 46.059 45.100 0.210 0.000 0.780 36 G HN 1.153 nan 8.290 nan 0.000 0.537 37 A N 0.931 123.816 122.820 0.108 0.000 1.892 37 A HA -0.066 4.258 4.320 0.007 0.000 0.218 37 A C 2.421 180.066 177.584 0.101 0.000 1.188 37 A CA 1.576 53.661 52.037 0.081 0.000 0.631 37 A CB -0.454 18.580 19.000 0.057 0.000 0.822 37 A HN 0.386 nan 8.150 nan 0.000 0.447 38 I N -1.854 118.786 120.570 0.117 0.000 2.226 38 I HA -0.203 3.971 4.170 0.007 0.000 0.245 38 I C 2.361 178.611 176.117 0.221 0.000 1.100 38 I CA 1.258 62.634 61.300 0.127 0.000 1.374 38 I CB -0.376 37.674 38.000 0.083 0.000 1.057 38 I HN 0.415 nan 8.210 nan 0.000 0.413 39 F N 1.834 121.812 119.950 0.046 0.000 2.095 39 F HA -0.303 4.226 4.527 0.003 0.000 0.298 39 F C 2.608 178.459 175.800 0.084 0.000 1.104 39 F CA 2.115 60.154 58.000 0.066 0.000 1.232 39 F CB -0.869 38.157 39.000 0.043 0.000 0.987 39 F HN 0.112 nan 8.300 nan 0.000 0.475 40 Q N -0.158 119.647 119.800 0.009 0.000 2.079 40 Q HA -0.109 4.235 4.340 0.007 0.000 0.200 40 Q C 2.287 178.268 176.000 -0.032 0.000 0.974 40 Q CA 1.545 57.272 55.803 -0.128 0.000 0.840 40 Q CB -0.325 28.368 28.738 -0.075 0.000 0.898 40 Q HN 0.427 nan 8.270 nan 0.000 0.430 41 A N 0.029 122.876 122.820 0.046 0.000 1.902 41 A HA -0.252 4.073 4.320 0.007 0.000 0.217 41 A C 1.822 179.455 177.584 0.081 0.000 1.181 41 A CA 1.842 53.912 52.037 0.055 0.000 0.623 41 A CB -1.031 18.012 19.000 0.071 0.000 0.818 41 A HN 0.656 nan 8.150 nan 0.000 0.443 42 H N -0.522 118.574 119.070 0.044 0.000 2.290 42 H HA -0.168 4.392 4.556 0.006 0.000 0.298 42 H C 2.040 177.386 175.328 0.030 0.000 1.087 42 H CA 2.213 58.294 56.048 0.056 0.000 1.291 42 H CB -0.752 29.079 29.762 0.114 0.000 1.369 42 H HN 0.420 nan 8.280 nan 0.000 0.492 43 c N 0.483 119.052 118.600 -0.052 0.000 2.425 43 c HA 0.007 4.581 4.570 0.007 0.000 0.277 43 c C 3.092 177.094 174.090 -0.146 0.000 1.280 43 c CA 0.936 57.174 56.329 -0.151 0.000 1.744 43 c CB -1.368 41.038 42.510 -0.174 0.000 1.989 43 c HN 0.779 nan 8.230 nan 0.000 0.491 44 A N 1.226 123.984 122.820 -0.104 0.000 1.969 44 A HA -0.134 4.190 4.320 0.007 0.000 0.218 44 A C 2.272 179.812 177.584 -0.074 0.000 1.169 44 A CA 2.035 54.025 52.037 -0.078 0.000 0.635 44 A CB -0.737 18.235 19.000 -0.047 0.000 0.810 44 A HN 0.714 nan 8.150 nan 0.000 0.445 45 S N -0.064 115.585 115.700 -0.084 0.000 2.419 45 S HA -0.121 4.353 4.470 0.007 0.000 0.233 45 S C 1.476 176.021 174.600 -0.093 0.000 1.016 45 S CA 1.470 59.626 58.200 -0.074 0.000 0.974 45 S CB -0.302 62.858 63.200 -0.067 0.000 0.786 45 S HN 0.610 nan 8.310 nan 0.000 0.492 46 K N 0.736 121.055 120.400 -0.135 0.000 2.417 46 K HA 0.302 4.626 4.320 0.007 0.000 0.196 46 K C 1.018 177.567 176.600 -0.086 0.000 1.023 46 K CA 0.297 56.514 56.287 -0.117 0.000 1.122 46 K CB -0.039 32.369 32.500 -0.154 0.000 0.850 46 K HN 0.509 nan 8.250 nan 0.000 0.521 47 G N 1.475 110.228 108.800 -0.078 0.000 2.198 47 G HA2 -0.256 3.708 3.960 0.007 0.000 0.260 47 G HA3 -0.256 3.708 3.960 0.007 0.000 0.260 47 G C -0.095 174.759 174.900 -0.078 0.000 1.025 47 G CA 0.510 45.571 45.100 -0.065 0.000 0.769 47 G HN 0.303 nan 8.290 nan 0.000 0.507 48 S N -1.087 114.554 115.700 -0.099 0.000 2.745 48 S HA 0.781 5.255 4.470 0.007 0.000 0.306 48 S C -0.025 174.483 174.600 -0.154 0.000 1.137 48 S CA -0.922 57.208 58.200 -0.117 0.000 0.900 48 S CB 1.786 64.924 63.200 -0.104 0.000 1.176 48 S HN 0.424 nan 8.310 nan 0.000 0.520 49 K N 1.844 122.128 120.400 -0.192 0.000 2.203 49 K HA 0.484 4.808 4.320 0.007 0.000 0.251 49 K C -2.833 173.586 176.600 -0.302 0.000 0.944 49 K CA -2.235 53.896 56.287 -0.260 0.000 0.829 49 K CB 1.263 33.555 32.500 -0.347 0.000 1.125 49 K HN 0.312 nan 8.250 nan 0.000 0.430 50 P HA 0.213 nan 4.420 nan 0.000 0.287 50 P C -1.014 176.066 177.300 -0.367 0.000 1.307 50 P CA -0.096 62.501 63.100 -0.839 0.000 0.777 50 P CB 0.574 31.276 31.700 -1.663 0.000 0.883 51 L N 3.581 124.780 121.223 -0.040 0.000 2.354 51 L HA 0.541 4.885 4.340 0.007 0.000 0.264 51 L C -0.195 176.813 176.870 0.230 0.000 1.008 51 L CA -0.952 53.928 54.840 0.067 0.000 0.819 51 L CB 2.349 44.409 42.059 0.001 0.000 1.339 51 L HN 0.300 nan 8.230 nan 0.000 0.420 52 c N 1.357 120.054 118.600 0.161 0.000 2.251 52 c HA 0.649 5.223 4.570 0.007 0.000 0.323 52 c C 0.281 174.527 174.090 0.260 0.000 1.241 52 c CA -0.752 55.696 56.329 0.198 0.000 1.601 52 c CB -0.339 42.275 42.510 0.173 0.000 2.251 52 c HN 0.792 nan 8.230 nan 0.000 0.488 53 c N 2.022 120.785 118.600 0.272 0.000 3.028 53 c HA 0.809 5.383 4.570 0.007 0.000 0.338 53 c C 0.491 174.699 174.090 0.198 0.000 1.366 53 c CA -0.734 55.797 56.329 0.336 0.000 1.610 53 c CB 0.759 43.386 42.510 0.195 0.000 2.063 53 c HN 0.780 nan 8.230 nan 0.000 0.463 54 V N 0.119 120.091 119.914 0.096 0.000 3.214 54 V HA 0.720 4.844 4.120 0.007 0.000 0.306 54 V C 0.569 176.672 176.094 0.015 0.000 1.078 54 V CA -0.282 62.004 62.300 -0.024 0.000 1.077 54 V CB 0.017 31.786 31.823 -0.090 0.000 1.121 54 V HN 1.346 nan 8.190 nan 0.000 0.468 55 A N 2.694 125.511 122.820 -0.004 0.000 2.565 55 A HA 0.366 4.690 4.320 0.007 0.000 0.237 55 A C -1.822 175.770 177.584 0.013 0.000 1.053 55 A CA -0.571 51.469 52.037 0.006 0.000 0.755 55 A CB -1.304 17.693 19.000 -0.005 0.000 0.980 55 A HN 0.915 nan 8.150 nan 0.000 0.506 56 P HA 0.071 nan 4.420 nan 0.000 0.257 56 P C -0.259 177.049 177.300 0.013 0.000 1.153 56 P CA 0.473 63.586 63.100 0.022 0.000 0.762 56 P CB 0.094 31.807 31.700 0.021 0.000 0.743 57 V N 1.258 121.180 119.914 0.014 0.000 2.407 57 V HA 0.639 4.763 4.120 0.007 0.000 0.278 57 V C 0.649 176.748 176.094 0.008 0.000 1.037 57 V CA -0.755 61.550 62.300 0.008 0.000 0.900 57 V CB 1.129 32.957 31.823 0.009 0.000 0.983 57 V HN 0.533 nan 8.190 nan 0.000 0.459 58 A N 3.035 125.858 122.820 0.005 0.000 3.202 58 A HA 0.408 4.732 4.320 0.007 0.000 0.258 58 A C 0.645 178.231 177.584 0.004 0.000 1.572 58 A CA 0.186 52.225 52.037 0.004 0.000 1.241 58 A CB -0.743 18.259 19.000 0.003 0.000 1.127 58 A HN 1.015 nan 8.150 nan 0.000 0.648 59 D N -0.722 119.680 120.400 0.005 0.000 2.424 59 D HA -0.023 4.621 4.640 0.007 0.000 0.428 59 D C 0.345 176.649 176.300 0.006 0.000 1.148 59 D CA 0.281 54.284 54.000 0.004 0.000 0.986 59 D CB 0.097 40.899 40.800 0.003 0.000 1.461 59 D HN 0.453 nan 8.370 nan 0.000 0.447 60 Q N -0.622 119.183 119.800 0.008 0.000 2.374 60 Q HA -0.200 4.145 4.340 0.007 0.000 0.218 60 Q C 0.079 176.087 176.000 0.014 0.000 0.691 60 Q CA 0.970 56.780 55.803 0.011 0.000 1.340 60 Q CB -1.600 27.142 28.738 0.008 0.000 1.498 60 Q HN 0.274 nan 8.270 nan 0.000 0.739 61 A N 1.125 123.954 122.820 0.015 0.000 3.094 61 A HA 0.474 4.798 4.320 0.007 0.000 0.288 61 A C -0.235 177.366 177.584 0.028 0.000 1.519 61 A CA -0.304 51.745 52.037 0.020 0.000 1.227 61 A CB 0.072 19.081 19.000 0.016 0.000 1.175 61 A HN 0.198 nan 8.150 nan 0.000 0.568 62 L N 2.443 123.687 121.223 0.036 0.000 2.295 62 L HA 0.452 4.796 4.340 0.007 0.000 0.288 62 L C -0.747 176.175 176.870 0.087 0.000 1.079 62 L CA -0.293 54.578 54.840 0.053 0.000 0.830 62 L CB 0.405 42.492 42.059 0.047 0.000 1.200 62 L HN 0.419 nan 8.230 nan 0.000 0.438 63 L N 5.585 126.883 121.223 0.125 0.000 2.305 63 L HA 0.452 4.796 4.340 0.007 0.000 0.281 63 L C -0.133 176.984 176.870 0.412 0.000 1.085 63 L CA 0.468 55.451 54.840 0.239 0.000 0.813 63 L CB 0.960 43.172 42.059 0.255 0.000 1.157 63 L HN 0.683 nan 8.230 nan 0.000 0.436 64 c N 1.676 120.437 118.600 0.269 0.000 3.285 64 c HA 0.836 5.410 4.570 0.007 0.000 0.320 64 c C -0.693 173.211 174.090 -0.310 0.000 1.411 64 c CA -0.943 55.437 56.329 0.085 0.000 1.429 64 c CB 2.224 44.763 42.510 0.049 0.000 1.812 64 c HN 0.860 nan 8.230 nan 0.000 0.454 65 Q N 0.291 119.842 119.800 -0.414 0.000 2.309 65 Q HA 0.484 4.828 4.340 0.007 0.000 0.273 65 Q C -1.421 174.469 176.000 -0.184 0.000 1.040 65 Q CA -0.774 54.784 55.803 -0.407 0.000 0.834 65 Q CB 1.322 29.628 28.738 -0.719 0.000 1.345 65 Q HN 0.749 nan 8.270 nan 0.000 0.414 66 K N 0.904 121.244 120.400 -0.100 0.000 2.484 66 K HA 0.411 4.735 4.320 0.007 0.000 0.280 66 K C -0.135 176.464 176.600 -0.001 0.000 1.013 66 K CA 0.207 56.476 56.287 -0.030 0.000 1.029 66 K CB 0.342 32.881 32.500 0.065 0.000 0.902 66 K HN 0.611 nan 8.250 nan 0.000 0.481 67 A N 4.521 127.359 122.820 0.031 0.000 2.406 67 A HA 0.174 4.498 4.320 0.007 0.000 0.243 67 A C 0.303 177.934 177.584 0.077 0.000 1.082 67 A CA -0.661 51.440 52.037 0.107 0.000 0.786 67 A CB 0.126 19.264 19.000 0.231 0.000 1.029 67 A HN 0.733 nan 8.150 nan 0.000 0.495 68 I N 1.249 121.873 120.570 0.089 0.000 2.533 68 I HA 0.317 4.491 4.170 0.007 0.000 0.284 68 I C 1.426 177.584 176.117 0.068 0.000 1.109 68 I CA 1.901 63.240 61.300 0.064 0.000 1.412 68 I CB -0.061 37.973 38.000 0.056 0.000 1.396 68 I HN 1.153 nan 8.210 nan 0.000 0.543 69 G N 4.357 113.186 108.800 0.047 0.000 2.142 69 G HA2 -0.171 3.793 3.960 0.007 0.000 0.225 69 G HA3 -0.171 3.793 3.960 0.007 0.000 0.225 69 G C 0.114 175.037 174.900 0.038 0.000 1.015 69 G CA 0.165 45.290 45.100 0.041 0.000 0.716 69 G HN 0.991 nan 8.290 nan 0.000 0.508 70 T N -3.040 111.539 114.554 0.042 0.000 3.193 70 T HA 0.694 5.048 4.350 0.007 0.000 0.332 70 T C -0.322 174.466 174.700 0.147 0.000 1.208 70 T CA 0.160 62.289 62.100 0.048 0.000 1.080 70 T CB 2.507 71.359 68.868 -0.027 0.000 1.180 70 T HN 1.876 nan 8.240 nan 0.000 0.469 71 F N 0.000 119.914 119.950 -0.060 0.000 0.000 71 F HA 0.000 4.530 4.527 0.005 0.000 0.000 71 F CA 0.000 57.968 58.000 -0.053 0.000 0.000 71 F CB 0.000 38.962 39.000 -0.064 0.000 0.000 71 F HN 0.000 nan 8.300 nan 0.000 0.000