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 2rf0_1_A DATA FIRST_RESID 17 DATA SEQUENCE AGPVWTAVFD YEAAGDEELT LRRGDRVQVL SQDCAVSGDE GWWTGQLPSG DATA SEQUENCE RVGVFPSNYV AP 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.601 177.584 0.028 0.000 1.274 17 A CA 0.000 52.050 52.037 0.022 0.000 0.836 17 A CB 0.000 19.009 19.000 0.014 0.000 0.831 18 G N 0.446 109.270 108.800 0.041 0.000 2.694 18 G HA2 0.839 4.773 3.960 -0.043 0.000 0.290 18 G HA3 0.839 4.773 3.960 -0.043 0.000 0.290 18 G C -3.172 171.772 174.900 0.073 0.000 1.386 18 G CA -1.278 43.855 45.100 0.056 0.000 0.872 18 G HN 0.657 nan 8.290 nan 0.000 0.475 19 P HA 0.311 nan 4.420 nan 0.000 0.271 19 P C -0.557 176.858 177.300 0.191 0.000 1.216 19 P CA -0.146 63.016 63.100 0.103 0.000 0.771 19 P CB 1.614 33.405 31.700 0.152 0.000 0.864 20 V N 4.151 124.114 119.914 0.082 0.000 2.347 20 V HA 0.264 4.359 4.120 -0.043 0.000 0.280 20 V C -0.327 175.817 176.094 0.082 0.000 1.021 20 V CA -0.330 62.051 62.300 0.135 0.000 0.847 20 V CB 0.580 32.436 31.823 0.055 0.000 0.990 20 V HN 0.546 nan 8.190 nan 0.000 0.444 21 W N 2.184 123.530 121.300 0.077 0.000 2.570 21 W HA 0.653 5.287 4.660 -0.043 0.000 0.337 21 W C 0.341 176.877 176.519 0.030 0.000 1.067 21 W CA -0.539 56.860 57.345 0.091 0.000 1.229 21 W CB 1.433 31.015 29.460 0.204 0.000 1.355 21 W HN 0.357 nan 8.180 nan 0.000 0.555 22 T N 2.213 116.903 114.554 0.227 0.000 2.794 22 T HA 0.590 4.914 4.350 -0.043 0.000 0.280 22 T C 0.024 174.776 174.700 0.087 0.000 0.987 22 T CA -0.583 61.577 62.100 0.101 0.000 0.993 22 T CB 1.032 69.921 68.868 0.035 0.000 0.939 22 T HN 0.529 nan 8.240 nan 0.000 0.449 23 A N 2.430 125.271 122.820 0.036 0.000 2.488 23 A HA 0.378 4.672 4.320 -0.043 0.000 0.249 23 A C 1.440 179.000 177.584 -0.041 0.000 1.083 23 A CA -0.467 51.588 52.037 0.031 0.000 0.768 23 A CB -0.050 18.970 19.000 0.032 0.000 1.017 23 A HN 0.964 nan 8.150 nan 0.000 0.496 24 V N 0.101 119.932 119.914 -0.139 0.000 3.565 24 V HA 0.426 4.521 4.120 -0.043 0.000 0.260 24 V C 0.279 175.932 176.094 -0.735 0.000 1.231 24 V CA 0.339 62.358 62.300 -0.468 0.000 1.100 24 V CB -1.046 30.393 31.823 -0.639 0.000 0.807 24 V HN 0.554 nan 8.190 nan 0.000 0.454 25 F N -0.068 119.921 119.950 0.064 0.000 2.603 25 F HA 0.666 5.163 4.527 -0.051 0.000 0.317 25 F C -0.271 175.669 175.800 0.232 0.000 1.066 25 F CA -1.161 56.895 58.000 0.094 0.000 0.941 25 F CB 1.230 40.197 39.000 -0.055 0.000 1.291 25 F HN -0.185 nan 8.300 nan 0.000 0.472 26 D N 0.914 121.554 120.400 0.401 0.000 2.350 26 D HA 0.118 4.732 4.640 -0.043 0.000 0.249 26 D C -1.261 175.278 176.300 0.399 0.000 1.119 26 D CA 0.411 54.587 54.000 0.293 0.000 0.886 26 D CB 0.888 41.789 40.800 0.169 0.000 1.195 26 D HN 0.396 nan 8.370 nan 0.000 0.437 27 Y N 0.063 120.414 120.300 0.085 0.000 2.406 27 Y HA 0.428 4.986 4.550 0.014 0.000 0.340 27 Y C -0.430 175.428 175.900 -0.070 0.000 0.975 27 Y CA -0.729 57.290 58.100 -0.135 0.000 1.056 27 Y CB 1.046 39.140 38.460 -0.610 0.000 1.210 27 Y HN 0.359 nan 8.280 nan 0.000 0.448 28 E N 3.932 123.615 120.200 -0.861 0.000 2.174 28 E HA 0.736 5.060 4.350 -0.043 0.000 0.282 28 E C -0.436 175.655 176.600 -0.847 0.000 0.992 28 E CA -0.458 55.578 56.400 -0.607 0.000 0.803 28 E CB 1.078 30.587 29.700 -0.318 0.000 1.090 28 E HN 1.087 nan 8.360 nan 0.000 0.396 29 A N 1.435 124.041 122.820 -0.358 0.000 2.540 29 A HA 0.527 4.821 4.320 -0.043 0.000 0.239 29 A C 1.524 179.065 177.584 -0.072 0.000 1.061 29 A CA 0.628 52.615 52.037 -0.083 0.000 0.758 29 A CB 0.179 19.208 19.000 0.048 0.000 0.991 29 A HN 1.568 nan 8.150 nan 0.000 0.502 30 A N 2.891 125.739 122.820 0.047 0.000 1.871 30 A HA 0.473 4.767 4.320 -0.043 0.000 0.211 30 A C 1.360 178.959 177.584 0.025 0.000 1.207 30 A CA 1.302 53.358 52.037 0.030 0.000 0.620 30 A CB -0.722 18.317 19.000 0.066 0.000 0.860 30 A HN 1.447 nan 8.150 nan 0.000 0.450 31 G N -2.782 106.043 108.800 0.043 0.000 2.509 31 G HA2 0.406 4.340 3.960 -0.043 0.000 0.328 31 G HA3 0.406 4.340 3.960 -0.043 0.000 0.328 31 G C 0.426 175.348 174.900 0.036 0.000 1.194 31 G CA 0.637 45.749 45.100 0.020 0.000 0.967 31 G HN 0.310 nan 8.290 nan 0.000 0.488 32 D N -1.364 119.049 120.400 0.021 0.000 2.264 32 D HA 0.099 4.713 4.640 -0.043 0.000 0.208 32 D C 2.069 178.393 176.300 0.041 0.000 0.966 32 D CA 2.102 56.118 54.000 0.027 0.000 0.864 32 D CB -0.490 40.320 40.800 0.016 0.000 0.933 32 D HN 0.736 nan 8.370 nan 0.000 0.499 33 E N 0.177 120.399 120.200 0.036 0.000 2.274 33 E HA 0.067 4.391 4.350 -0.043 0.000 0.194 33 E C 1.064 177.723 176.600 0.099 0.000 0.996 33 E CA 0.731 57.159 56.400 0.047 0.000 0.840 33 E CB -0.338 29.368 29.700 0.010 0.000 0.772 33 E HN 0.792 nan 8.360 nan 0.000 0.491 34 E N -0.738 119.540 120.200 0.131 0.000 2.277 34 E HA 0.549 4.873 4.350 -0.043 0.000 0.274 34 E C -0.453 176.284 176.600 0.229 0.000 1.022 34 E CA -0.609 55.937 56.400 0.244 0.000 0.853 34 E CB 1.720 31.625 29.700 0.341 0.000 1.086 34 E HN 0.309 nan 8.360 nan 0.000 0.397 35 L N 1.707 123.101 121.223 0.284 0.000 2.350 35 L HA 0.217 4.531 4.340 -0.043 0.000 0.275 35 L C 0.296 177.303 176.870 0.228 0.000 1.099 35 L CA -0.276 54.685 54.840 0.203 0.000 0.808 35 L CB 1.163 43.315 42.059 0.154 0.000 1.149 35 L HN 0.482 nan 8.230 nan 0.000 0.442 36 T N 4.452 119.076 114.554 0.117 0.000 2.817 36 T HA 0.492 4.816 4.350 -0.043 0.000 0.293 36 T C -0.103 174.635 174.700 0.063 0.000 0.964 36 T CA -0.280 61.862 62.100 0.070 0.000 1.085 36 T CB 0.430 69.300 68.868 0.005 0.000 0.921 36 T HN 0.257 nan 8.240 nan 0.000 0.502 37 L N 4.095 125.371 121.223 0.088 0.000 2.346 37 L HA 0.619 4.933 4.340 -0.043 0.000 0.276 37 L C 0.352 177.265 176.870 0.072 0.000 1.006 37 L CA -0.958 53.914 54.840 0.054 0.000 0.817 37 L CB 1.760 43.852 42.059 0.054 0.000 1.272 37 L HN 0.401 nan 8.230 nan 0.000 0.421 38 R N 1.576 122.103 120.500 0.046 0.000 2.637 38 R HA 0.449 4.763 4.340 -0.043 0.000 0.291 38 R C -0.428 175.899 176.300 0.046 0.000 0.963 38 R CA -1.044 55.087 56.100 0.052 0.000 0.901 38 R CB 2.169 32.486 30.300 0.028 0.000 1.160 38 R HN 0.490 nan 8.270 nan 0.000 0.457 39 R N 0.730 121.262 120.500 0.053 0.000 2.500 39 R HA -0.111 4.204 4.340 -0.043 0.000 0.281 39 R C 0.639 176.937 176.300 -0.004 0.000 0.953 39 R CA 2.013 58.122 56.100 0.016 0.000 1.108 39 R CB -0.008 30.296 30.300 0.006 0.000 0.901 39 R HN 0.962 nan 8.270 nan 0.000 0.410 40 G N 2.909 111.698 108.800 -0.020 0.000 2.176 40 G HA2 -0.247 3.687 3.960 -0.043 0.000 0.253 40 G HA3 -0.247 3.687 3.960 -0.043 0.000 0.253 40 G C -0.363 174.533 174.900 -0.007 0.000 0.979 40 G CA 0.218 45.307 45.100 -0.017 0.000 0.641 40 G HN 0.684 nan 8.290 nan 0.000 0.530 41 D N 0.798 121.195 120.400 -0.005 0.000 2.425 41 D HA 0.374 4.988 4.640 -0.043 0.000 0.247 41 D C 1.052 177.347 176.300 -0.009 0.000 1.147 41 D CA 0.153 54.147 54.000 -0.010 0.000 0.879 41 D CB 0.446 41.232 40.800 -0.024 0.000 1.179 41 D HN 0.369 nan 8.370 nan 0.000 0.456 42 R N 1.263 121.762 120.500 -0.001 0.000 2.265 42 R HA 0.413 4.727 4.340 -0.043 0.000 0.314 42 R C -0.722 175.585 176.300 0.010 0.000 1.053 42 R CA -0.562 55.549 56.100 0.018 0.000 0.931 42 R CB 0.973 31.285 30.300 0.021 0.000 1.024 42 R HN 0.131 nan 8.270 nan 0.000 0.457 43 V N 3.320 123.256 119.914 0.036 0.000 2.407 43 V HA 0.197 4.291 4.120 -0.043 0.000 0.291 43 V C -0.166 176.013 176.094 0.143 0.000 1.018 43 V CA -0.885 61.421 62.300 0.010 0.000 0.842 43 V CB 1.446 33.153 31.823 -0.193 0.000 0.996 43 V HN 0.704 nan 8.190 nan 0.000 0.426 44 Q N 3.221 123.095 119.800 0.124 0.000 2.307 44 Q HA 0.421 4.735 4.340 -0.043 0.000 0.259 44 Q C -0.878 175.245 176.000 0.204 0.000 0.998 44 Q CA -0.345 55.557 55.803 0.165 0.000 0.923 44 Q CB 1.493 30.295 28.738 0.107 0.000 1.196 44 Q HN 0.671 nan 8.270 nan 0.000 0.416 45 V N 7.259 127.336 119.914 0.273 0.000 2.389 45 V HA 0.007 4.101 4.120 -0.043 0.000 0.264 45 V C 1.153 177.318 176.094 0.118 0.000 1.049 45 V CA 0.152 62.588 62.300 0.227 0.000 0.932 45 V CB 0.718 32.631 31.823 0.151 0.000 1.011 45 V HN 0.905 nan 8.190 nan 0.000 0.475 46 L N 3.222 124.509 121.223 0.106 0.000 2.209 46 L HA 0.164 4.478 4.340 -0.043 0.000 0.207 46 L C 1.024 177.896 176.870 0.003 0.000 1.094 46 L CA 0.955 55.829 54.840 0.057 0.000 0.790 46 L CB 0.112 42.213 42.059 0.069 0.000 0.932 46 L HN 0.694 nan 8.230 nan 0.000 0.447 47 S N -1.478 114.202 115.700 -0.033 0.000 2.542 47 S HA 0.243 4.687 4.470 -0.043 0.000 0.276 47 S C -0.380 174.076 174.600 -0.241 0.000 1.148 47 S CA -0.644 57.491 58.200 -0.108 0.000 0.886 47 S CB 1.634 64.807 63.200 -0.045 0.000 1.109 47 S HN 0.189 nan 8.310 nan 0.000 0.458 48 Q N 1.221 120.776 119.800 -0.409 0.000 2.360 48 Q HA 0.180 4.494 4.340 -0.043 0.000 0.202 48 Q C -0.512 175.370 176.000 -0.197 0.000 0.915 48 Q CA -0.078 55.311 55.803 -0.690 0.000 0.943 48 Q CB 0.264 28.425 28.738 -0.961 0.000 1.064 48 Q HN 0.577 nan 8.270 nan 0.000 0.511 49 D N 0.261 120.603 120.400 -0.097 0.000 2.312 49 D HA -0.000 4.614 4.640 -0.043 0.000 0.252 49 D C 0.913 177.230 176.300 0.029 0.000 1.150 49 D CA -0.429 53.557 54.000 -0.024 0.000 0.870 49 D CB 1.250 42.033 40.800 -0.029 0.000 1.153 49 D HN 0.280 nan 8.370 nan 0.000 0.457 50 C N 3.008 122.337 119.300 0.049 0.000 2.456 50 C HA 0.246 4.680 4.460 -0.043 0.000 0.279 50 C C 2.342 177.346 174.990 0.023 0.000 1.427 50 C CA 0.433 59.486 59.018 0.058 0.000 1.778 50 C CB -1.232 26.546 27.740 0.063 0.000 1.842 50 C HN 0.595 nan 8.230 nan 0.000 0.531 51 A N 1.198 124.025 122.820 0.013 0.000 1.972 51 A HA 0.015 4.309 4.320 -0.043 0.000 0.219 51 A C 2.364 179.949 177.584 0.001 0.000 1.169 51 A CA 2.314 54.352 52.037 0.002 0.000 0.635 51 A CB -0.609 18.391 19.000 -0.000 0.000 0.810 51 A HN 0.532 nan 8.150 nan 0.000 0.446 52 V N 0.073 119.992 119.914 0.008 0.000 2.500 52 V HA -0.114 3.980 4.120 -0.043 0.000 0.243 52 V C 2.875 178.979 176.094 0.017 0.000 1.039 52 V CA 1.933 64.240 62.300 0.011 0.000 1.053 52 V CB -0.335 31.496 31.823 0.014 0.000 0.695 52 V HN 0.769 nan 8.190 nan 0.000 0.463 53 S N 0.279 115.998 115.700 0.031 0.000 2.406 53 S HA 0.122 4.566 4.470 -0.043 0.000 0.228 53 S C 1.823 176.403 174.600 -0.034 0.000 1.020 53 S CA 1.318 59.539 58.200 0.036 0.000 0.965 53 S CB 0.262 63.526 63.200 0.106 0.000 0.798 53 S HN 1.188 nan 8.310 nan 0.000 0.488 54 G N 0.231 109.007 108.800 -0.040 0.000 2.194 54 G HA2 -0.136 3.799 3.960 -0.043 0.000 0.236 54 G HA3 -0.136 3.799 3.960 -0.043 0.000 0.236 54 G C -0.404 174.422 174.900 -0.123 0.000 0.987 54 G CA 0.194 45.242 45.100 -0.087 0.000 0.635 54 G HN 0.607 nan 8.290 nan 0.000 0.520 55 D N 0.214 120.553 120.400 -0.102 0.000 2.990 55 D HA 0.573 5.187 4.640 -0.043 0.000 0.227 55 D C 0.233 176.594 176.300 0.102 0.000 1.249 55 D CA 0.590 54.542 54.000 -0.081 0.000 0.891 55 D CB 1.223 41.803 40.800 -0.367 0.000 1.647 55 D HN 0.661 nan 8.370 nan 0.000 0.530 56 E N 0.012 120.271 120.200 0.098 0.000 2.529 56 E HA 0.409 4.733 4.350 -0.043 0.000 0.259 56 E C 1.330 178.029 176.600 0.165 0.000 0.966 56 E CA 0.382 56.854 56.400 0.119 0.000 0.937 56 E CB -0.151 29.594 29.700 0.074 0.000 0.923 56 E HN 0.882 nan 8.360 nan 0.000 0.468 57 G N 0.872 109.728 108.800 0.092 0.000 2.234 57 G HA2 -0.241 3.693 3.960 -0.043 0.000 0.260 57 G HA3 -0.241 3.693 3.960 -0.043 0.000 0.260 57 G C 0.042 174.690 174.900 -0.420 0.000 0.987 57 G CA 0.273 45.296 45.100 -0.127 0.000 0.625 57 G HN 0.735 nan 8.290 nan 0.000 0.532 58 W N 0.475 121.596 121.300 -0.298 0.000 2.390 58 W HA 0.761 5.385 4.660 -0.060 0.000 0.312 58 W C -0.004 176.382 176.519 -0.222 0.000 1.123 58 W CA -1.002 56.106 57.345 -0.394 0.000 1.202 58 W CB 0.581 29.895 29.460 -0.243 0.000 1.251 58 W HN 0.097 nan 8.180 nan 0.000 0.511 59 W N 0.910 121.862 121.300 -0.580 0.000 2.703 59 W HA 0.587 5.222 4.660 -0.041 0.000 0.359 59 W C -0.364 175.924 176.519 -0.385 0.000 1.168 59 W CA -1.655 55.362 57.345 -0.547 0.000 1.177 59 W CB 0.463 29.471 29.460 -0.753 0.000 1.434 59 W HN -0.114 nan 8.180 nan 0.000 0.618 60 T N 1.093 115.722 114.554 0.125 0.000 2.786 60 T HA 0.671 4.996 4.350 -0.043 0.000 0.283 60 T C 0.001 174.899 174.700 0.330 0.000 0.992 60 T CA -0.390 61.835 62.100 0.209 0.000 0.954 60 T CB 1.400 70.342 68.868 0.123 0.000 0.934 60 T HN 0.544 nan 8.240 nan 0.000 0.440 61 G N 1.425 110.493 108.800 0.447 0.000 2.658 61 G HA2 0.706 4.640 3.960 -0.043 0.000 0.292 61 G HA3 0.706 4.640 3.960 -0.043 0.000 0.292 61 G C -1.761 173.250 174.900 0.185 0.000 1.320 61 G CA -0.624 44.694 45.100 0.364 0.000 0.933 61 G HN 0.622 nan 8.290 nan 0.000 0.476 62 Q N -0.261 119.608 119.800 0.114 0.000 2.331 62 Q HA 0.557 4.871 4.340 -0.043 0.000 0.272 62 Q C -1.059 174.965 176.000 0.040 0.000 1.062 62 Q CA -0.642 55.205 55.803 0.073 0.000 0.806 62 Q CB 2.204 30.985 28.738 0.071 0.000 1.312 62 Q HN 0.477 nan 8.270 nan 0.000 0.431 63 L N 4.111 125.350 121.223 0.026 0.000 2.416 63 L HA 0.396 4.711 4.340 -0.043 0.000 0.262 63 L C -1.649 175.233 176.870 0.019 0.000 1.093 63 L CA -2.151 52.695 54.840 0.011 0.000 0.801 63 L CB 0.640 42.702 42.059 0.004 0.000 1.191 63 L HN 0.600 nan 8.230 nan 0.000 0.459 64 P HA -0.160 nan 4.420 nan 0.000 0.217 64 P C 1.514 178.823 177.300 0.015 0.000 1.148 64 P CA 1.121 64.231 63.100 0.015 0.000 0.834 64 P CB 0.221 31.928 31.700 0.011 0.000 0.783 65 S N -1.548 114.161 115.700 0.014 0.000 2.380 65 S HA -0.153 4.291 4.470 -0.043 0.000 0.229 65 S C 1.906 176.518 174.600 0.019 0.000 1.043 65 S CA 1.882 60.091 58.200 0.015 0.000 1.038 65 S CB -1.183 62.027 63.200 0.016 0.000 0.872 65 S HN 0.424 nan 8.310 nan 0.000 0.456 66 G N 0.064 108.877 108.800 0.023 0.000 2.213 66 G HA2 -0.270 3.664 3.960 -0.043 0.000 0.226 66 G HA3 -0.270 3.664 3.960 -0.043 0.000 0.226 66 G C 0.331 175.251 174.900 0.032 0.000 0.992 66 G CA 0.321 45.437 45.100 0.027 0.000 0.632 66 G HN 0.662 nan 8.290 nan 0.000 0.511 67 R N 0.220 120.739 120.500 0.031 0.000 2.537 67 R HA 0.475 4.790 4.340 -0.043 0.000 0.281 67 R C 0.184 176.515 176.300 0.051 0.000 0.988 67 R CA 0.844 56.967 56.100 0.038 0.000 1.077 67 R CB 0.310 30.631 30.300 0.035 0.000 0.932 67 R HN 0.882 nan 8.270 nan 0.000 0.409 68 V N 4.101 124.052 119.914 0.062 0.000 2.581 68 V HA 0.931 5.025 4.120 -0.043 0.000 0.303 68 V C 1.020 177.175 176.094 0.102 0.000 1.041 68 V CA 0.268 62.618 62.300 0.083 0.000 0.907 68 V CB 2.068 33.934 31.823 0.073 0.000 0.994 68 V HN 1.197 nan 8.190 nan 0.000 0.442 69 G N 1.910 110.799 108.800 0.148 0.000 2.441 69 G HA2 0.581 4.515 3.960 -0.043 0.000 0.294 69 G HA3 0.581 4.515 3.960 -0.043 0.000 0.294 69 G C -1.236 173.829 174.900 0.274 0.000 1.393 69 G CA 0.029 45.235 45.100 0.176 0.000 0.796 69 G HN 1.111 nan 8.290 nan 0.000 0.494 70 V N -1.256 118.823 119.914 0.276 0.000 2.716 70 V HA 0.973 5.067 4.120 -0.043 0.000 0.304 70 V C -0.334 176.059 176.094 0.498 0.000 1.053 70 V CA -0.816 61.683 62.300 0.332 0.000 0.984 70 V CB 0.769 32.732 31.823 0.234 0.000 1.021 70 V HN 1.627 nan 8.190 nan 0.000 0.467 71 F N 1.160 121.243 119.950 0.222 0.000 2.693 71 F HA 0.936 5.436 4.527 -0.046 0.000 0.309 71 F C -3.221 172.129 175.800 -0.751 0.000 1.129 71 F CA -2.583 55.297 58.000 -0.199 0.000 0.948 71 F CB 1.460 40.344 39.000 -0.193 0.000 1.315 71 F HN 0.416 nan 8.300 nan 0.000 0.447 72 P HA 0.174 nan 4.420 nan 0.000 0.287 72 P C 0.250 177.037 177.300 -0.856 0.000 1.281 72 P CA -0.253 61.891 63.100 -1.594 0.000 0.781 72 P CB 1.644 32.328 31.700 -1.694 0.000 0.903 73 S N 2.363 117.395 115.700 -1.112 0.000 2.481 73 S HA -0.129 4.315 4.470 -0.043 0.000 0.231 73 S C 1.216 175.426 174.600 -0.651 0.000 0.996 73 S CA 0.482 57.922 58.200 -1.267 0.000 0.942 73 S CB -1.015 60.750 63.200 -2.391 0.000 0.768 73 S HN 0.495 nan 8.310 nan 0.000 0.520 74 N N 0.352 118.814 118.700 -0.396 0.000 2.521 74 N HA -0.044 4.670 4.740 -0.043 0.000 0.188 74 N C 0.324 175.774 175.510 -0.101 0.000 1.146 74 N CA 0.308 53.229 53.050 -0.215 0.000 0.893 74 N CB -0.745 37.606 38.487 -0.226 0.000 0.975 74 N HN 0.515 nan 8.380 nan 0.000 0.451 75 Y N 0.415 120.654 120.300 -0.101 0.000 2.457 75 Y HA 0.237 4.769 4.550 -0.031 0.000 0.263 75 Y C 1.032 176.981 175.900 0.082 0.000 1.164 75 Y CA -0.574 57.583 58.100 0.096 0.000 1.274 75 Y CB 0.427 38.909 38.460 0.036 0.000 1.097 75 Y HN 0.018 nan 8.280 nan 0.000 0.523 76 V N -2.185 117.826 119.914 0.162 0.000 2.960 76 V HA 1.011 5.105 4.120 -0.043 0.000 0.315 76 V C -0.448 175.832 176.094 0.309 0.000 1.087 76 V CA -1.344 61.087 62.300 0.218 0.000 0.982 76 V CB 1.505 33.496 31.823 0.279 0.000 1.039 76 V HN -0.065 nan 8.190 nan 0.000 0.437 77 A N 3.275 126.314 122.820 0.366 0.000 2.454 77 A HA 1.027 5.321 4.320 -0.043 0.000 0.302 77 A C -2.922 174.813 177.584 0.252 0.000 1.079 77 A CA -1.957 50.270 52.037 0.316 0.000 0.731 77 A CB 1.562 20.623 19.000 0.101 0.000 1.299 77 A HN 0.768 nan 8.150 nan 0.000 0.413 78 P HA 0.000 nan 4.420 nan 0.000 0.000 78 P CA 0.000 62.880 63.100 -0.366 0.000 0.000 78 P CB 0.000 31.482 31.700 -0.363 0.000 0.000