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 2zug_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATFQTDADFL LVGDDTSRYE EVXKTFDTVE AVRKSDLDDR VYXVCLKQGS DATA SEQUENCE TFVLNGGIEE LRLLTGDSTL EIQPXIVPT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.607 177.584 0.038 0.000 1.274 2 A CA 0.000 52.050 52.037 0.022 0.000 0.836 2 A CB 0.000 19.010 19.000 0.017 0.000 0.831 3 T N 1.021 115.588 114.554 0.022 0.000 2.926 3 T HA 0.444 4.794 4.350 -0.000 0.000 0.307 3 T C -0.485 174.247 174.700 0.055 0.000 1.059 3 T CA 0.928 63.046 62.100 0.029 0.000 1.122 3 T CB -0.134 68.731 68.868 -0.005 0.000 0.972 3 T HN 0.727 nan 8.240 nan 0.000 0.545 4 F N 2.214 122.121 119.950 -0.072 0.000 2.495 4 F HA 0.526 5.053 4.527 -0.000 0.000 0.327 4 F C -0.093 175.658 175.800 -0.082 0.000 1.103 4 F CA -0.617 57.336 58.000 -0.077 0.000 0.949 4 F CB 1.304 40.251 39.000 -0.088 0.000 1.142 4 F HN 0.476 nan 8.300 nan 0.000 0.457 5 Q N 3.124 122.507 119.800 -0.695 0.000 2.418 5 Q HA 0.560 4.900 4.340 -0.000 0.000 0.282 5 Q C -1.489 174.221 176.000 -0.483 0.000 1.044 5 Q CA -1.182 54.405 55.803 -0.361 0.000 0.813 5 Q CB 2.716 31.331 28.738 -0.206 0.000 1.428 5 Q HN 0.749 nan 8.270 nan 0.000 0.402 6 T N -0.356 114.126 114.554 -0.120 0.000 2.907 6 T HA 0.205 4.554 4.350 -0.000 0.000 0.344 6 T C -1.453 173.312 174.700 0.109 0.000 1.675 6 T CA -0.322 61.753 62.100 -0.043 0.000 1.076 6 T CB 1.286 70.148 68.868 -0.010 0.000 1.483 6 T HN 0.578 nan 8.240 nan 0.000 0.487 7 D N 1.133 121.583 120.400 0.084 0.000 2.441 7 D HA 0.504 5.144 4.640 -0.000 0.000 0.210 7 D C 0.404 176.771 176.300 0.112 0.000 1.102 7 D CA 0.291 54.350 54.000 0.099 0.000 0.840 7 D CB 0.818 41.650 40.800 0.054 0.000 0.990 7 D HN 0.718 nan 8.370 nan 0.000 0.505 8 A N 0.522 123.422 122.820 0.133 0.000 2.324 8 A HA 0.428 4.747 4.320 -0.000 0.000 0.330 8 A C -0.226 177.477 177.584 0.198 0.000 1.165 8 A CA -0.755 51.358 52.037 0.127 0.000 0.813 8 A CB 0.850 19.908 19.000 0.096 0.000 1.197 8 A HN -0.100 nan 8.150 nan 0.000 0.484 9 D N 0.349 120.798 120.400 0.081 0.000 2.383 9 D HA 0.381 5.021 4.640 -0.000 0.000 0.233 9 D C -0.218 176.131 176.300 0.081 0.000 1.233 9 D CA 1.442 55.415 54.000 -0.045 0.000 0.881 9 D CB 0.144 40.889 40.800 -0.091 0.000 1.212 9 D HN 0.497 nan 8.370 nan 0.000 0.467 10 F N -2.708 117.212 119.950 -0.049 0.000 2.858 10 F HA 0.488 5.015 4.527 -0.000 0.000 0.319 10 F C -1.884 173.888 175.800 -0.047 0.000 1.166 10 F CA -1.295 56.685 58.000 -0.033 0.000 0.899 10 F CB 0.614 39.605 39.000 -0.015 0.000 1.332 10 F HN 0.070 nan 8.300 nan 0.000 0.461 11 L N 2.149 123.553 121.223 0.302 0.000 2.334 11 L HA 0.687 5.027 4.340 -0.000 0.000 0.270 11 L C -0.814 176.213 176.870 0.262 0.000 1.018 11 L CA -1.103 53.849 54.840 0.186 0.000 0.811 11 L CB 1.812 43.946 42.059 0.125 0.000 1.271 11 L HN 0.564 nan 8.230 nan 0.000 0.443 12 L N 2.020 123.349 121.223 0.178 0.000 2.346 12 L HA 0.642 4.982 4.340 -0.000 0.000 0.276 12 L C -1.025 175.966 176.870 0.203 0.000 1.006 12 L CA -0.783 54.125 54.840 0.113 0.000 0.817 12 L CB 2.304 44.351 42.059 -0.019 0.000 1.272 12 L HN 0.272 nan 8.230 nan 0.000 0.421 13 V N 2.070 122.082 119.914 0.163 0.000 2.488 13 V HA 0.816 4.936 4.120 -0.000 0.000 0.293 13 V C 0.085 176.301 176.094 0.202 0.000 1.027 13 V CA -0.404 62.011 62.300 0.192 0.000 0.862 13 V CB 1.533 33.425 31.823 0.115 0.000 1.008 13 V HN 0.936 nan 8.190 nan 0.000 0.428 14 G N 2.084 111.036 108.800 0.254 0.000 2.684 14 G HA2 0.549 4.509 3.960 -0.000 0.000 0.290 14 G HA3 0.549 4.509 3.960 -0.000 0.000 0.290 14 G C -0.542 174.404 174.900 0.076 0.000 1.425 14 G CA -0.384 44.838 45.100 0.203 0.000 0.822 14 G HN 0.426 nan 8.290 nan 0.000 0.482 15 D N -0.765 119.664 120.400 0.048 0.000 2.289 15 D HA 0.077 4.717 4.640 -0.000 0.000 0.207 15 D C 0.000 176.275 176.300 -0.042 0.000 0.966 15 D CA 0.866 54.869 54.000 0.005 0.000 0.868 15 D CB 0.625 41.433 40.800 0.013 0.000 0.943 15 D HN 0.337 nan 8.370 nan 0.000 0.514 16 D N -0.483 119.879 120.400 -0.062 0.000 2.404 16 D HA 0.074 4.714 4.640 -0.000 0.000 0.267 16 D C 0.503 176.587 176.300 -0.359 0.000 1.194 16 D CA -0.140 53.785 54.000 -0.124 0.000 0.910 16 D CB 0.690 41.468 40.800 -0.037 0.000 1.090 16 D HN -0.295 nan 8.370 nan 0.000 0.511 17 T N 0.547 114.752 114.554 -0.581 0.000 3.118 17 T HA -0.097 4.253 4.350 -0.000 0.000 0.260 17 T C 1.848 176.066 174.700 -0.804 0.000 1.139 17 T CA 1.398 62.756 62.100 -1.238 0.000 1.085 17 T CB -0.060 68.422 68.868 -0.644 0.000 0.934 17 T HN 0.414 nan 8.240 nan 0.000 0.518 18 S N 1.273 116.760 115.700 -0.356 0.000 2.441 18 S HA -0.147 4.323 4.470 -0.000 0.000 0.242 18 S C 1.651 176.203 174.600 -0.079 0.000 1.018 18 S CA 0.890 58.996 58.200 -0.158 0.000 0.988 18 S CB -0.346 62.804 63.200 -0.083 0.000 0.778 18 S HN 0.669 nan 8.310 nan 0.000 0.498 19 R N -1.643 118.845 120.500 -0.020 0.000 2.572 19 R HA 0.314 4.654 4.340 -0.000 0.000 0.370 19 R C 0.669 177.055 176.300 0.144 0.000 1.005 19 R CA -0.255 55.885 56.100 0.067 0.000 1.146 19 R CB -0.049 30.297 30.300 0.077 0.000 1.390 19 R HN 0.250 nan 8.270 nan 0.000 0.553 20 Y N 1.971 122.157 120.300 -0.190 0.000 2.097 20 Y HA -0.221 4.329 4.550 -0.000 0.000 0.282 20 Y C 2.318 178.128 175.900 -0.150 0.000 1.152 20 Y CA 1.222 59.166 58.100 -0.260 0.000 1.136 20 Y CB -0.410 37.657 38.460 -0.654 0.000 0.975 20 Y HN 0.142 nan 8.280 nan 0.000 0.498 21 E N -0.130 120.105 120.200 0.057 0.000 2.077 21 E HA -0.234 4.115 4.350 -0.000 0.000 0.193 21 E C 2.279 178.941 176.600 0.103 0.000 0.989 21 E CA 1.139 57.608 56.400 0.115 0.000 0.800 21 E CB -0.088 29.709 29.700 0.162 0.000 0.746 21 E HN 0.539 nan 8.360 nan 0.000 0.452 22 E N 0.232 120.485 120.200 0.087 0.000 2.023 22 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 22 E C 0.786 177.445 176.600 0.098 0.000 1.003 22 E CA 0.908 57.355 56.400 0.078 0.000 0.809 22 E CB 0.069 29.806 29.700 0.062 0.000 0.755 22 E HN -0.002 nan 8.360 nan 0.000 0.449 26 T N 1.001 115.609 114.554 0.091 0.000 2.946 26 T HA 0.004 4.354 4.350 -0.000 0.000 0.271 26 T C 0.303 174.852 174.700 -0.251 0.000 1.104 26 T CA 1.001 63.030 62.100 -0.117 0.000 1.114 26 T CB -0.261 68.454 68.868 -0.255 0.000 0.867 26 T HN -0.033 nan 8.240 nan 0.000 0.513 27 F N 2.409 122.426 119.950 0.112 0.000 2.385 27 F HA 0.267 4.794 4.527 -0.000 0.000 0.360 27 F C 1.205 177.079 175.800 0.123 0.000 1.122 27 F CA -2.083 56.004 58.000 0.144 0.000 1.090 27 F CB 0.855 40.034 39.000 0.298 0.000 1.150 27 F HN 0.062 nan 8.300 nan 0.000 0.472 28 D N -0.033 120.487 120.400 0.200 0.000 2.378 28 D HA -0.125 4.515 4.640 -0.000 0.000 0.227 28 D C 1.319 177.723 176.300 0.172 0.000 1.012 28 D CA 1.014 55.100 54.000 0.144 0.000 0.905 28 D CB -0.422 40.427 40.800 0.081 0.000 0.895 28 D HN 0.588 nan 8.370 nan 0.000 0.532 29 T N -2.105 112.605 114.554 0.260 0.000 3.057 29 T HA 0.154 4.504 4.350 -0.000 0.000 0.254 29 T C 1.040 175.874 174.700 0.223 0.000 1.094 29 T CA -0.322 61.923 62.100 0.242 0.000 1.088 29 T CB 0.067 69.125 68.868 0.317 0.000 0.934 29 T HN -0.074 nan 8.240 nan 0.000 0.497 30 V N 2.407 122.469 119.914 0.246 0.000 2.461 30 V HA 0.254 4.374 4.120 -0.000 0.000 0.275 30 V C 1.418 177.561 176.094 0.082 0.000 1.047 30 V CA -0.299 62.077 62.300 0.127 0.000 0.955 30 V CB 1.300 33.204 31.823 0.135 0.000 0.988 30 V HN 0.427 nan 8.190 nan 0.000 0.471 31 E N 3.905 124.121 120.200 0.028 0.000 2.057 31 E HA 0.317 4.667 4.350 -0.000 0.000 0.190 31 E C 0.626 177.232 176.600 0.009 0.000 0.969 31 E CA 0.986 57.399 56.400 0.021 0.000 0.812 31 E CB 0.452 30.155 29.700 0.006 0.000 0.777 31 E HN 0.840 nan 8.360 nan 0.000 0.455 32 A N -0.237 122.571 122.820 -0.020 0.000 2.602 32 A HA 0.615 4.935 4.320 -0.000 0.000 0.290 32 A C -1.484 176.079 177.584 -0.036 0.000 1.114 32 A CA -0.671 51.358 52.037 -0.014 0.000 0.683 32 A CB 1.974 20.965 19.000 -0.016 0.000 1.281 32 A HN 0.036 nan 8.150 nan 0.000 0.416 33 V N 0.685 120.598 119.914 -0.001 0.000 2.962 33 V HA 0.831 4.951 4.120 -0.000 0.000 0.313 33 V C -0.674 175.433 176.094 0.022 0.000 1.099 33 V CA -0.784 61.531 62.300 0.024 0.000 0.971 33 V CB 2.109 33.996 31.823 0.106 0.000 1.028 33 V HN 0.860 nan 8.190 nan 0.000 0.430 34 R N 2.313 122.807 120.500 -0.009 0.000 2.508 34 R HA 0.333 4.673 4.340 -0.000 0.000 0.283 34 R C -0.932 175.162 176.300 -0.343 0.000 1.120 34 R CA -0.708 55.317 56.100 -0.124 0.000 0.958 34 R CB 2.155 32.393 30.300 -0.103 0.000 1.215 34 R HN 0.811 nan 8.270 nan 0.000 0.427 35 K N 1.178 121.214 120.400 -0.607 0.000 2.295 35 K HA 0.158 4.478 4.320 -0.000 0.000 0.270 35 K C -0.151 176.192 176.600 -0.429 0.000 1.011 35 K CA 0.153 55.851 56.287 -0.981 0.000 0.953 35 K CB 0.901 32.874 32.500 -0.879 0.000 0.956 35 K HN 0.431 nan 8.250 nan 0.000 0.477 36 S N 1.916 117.425 115.700 -0.318 0.000 2.565 36 S HA 0.055 4.525 4.470 -0.000 0.000 0.274 36 S C 0.354 174.878 174.600 -0.127 0.000 1.309 36 S CA -0.703 57.401 58.200 -0.159 0.000 1.043 36 S CB 0.802 63.950 63.200 -0.087 0.000 0.939 36 S HN 0.601 nan 8.310 nan 0.000 0.504 37 D N 3.497 123.842 120.400 -0.091 0.000 2.194 37 D HA -0.004 4.636 4.640 -0.000 0.000 0.204 37 D C 1.758 178.028 176.300 -0.049 0.000 0.964 37 D CA 0.929 54.888 54.000 -0.068 0.000 0.846 37 D CB -0.004 40.764 40.800 -0.053 0.000 0.962 37 D HN 0.491 nan 8.370 nan 0.000 0.490 38 L N -0.255 120.943 121.223 -0.042 0.000 2.179 38 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 38 L C 0.646 177.504 176.870 -0.021 0.000 1.096 38 L CA 0.742 55.566 54.840 -0.027 0.000 0.779 38 L CB 0.142 42.189 42.059 -0.020 0.000 0.922 38 L HN -0.105 nan 8.230 nan 0.000 0.443 39 D N -1.087 119.299 120.400 -0.024 0.000 2.616 39 D HA 0.064 4.704 4.640 -0.000 0.000 0.238 39 D C -0.180 176.115 176.300 -0.009 0.000 1.354 39 D CA -0.322 53.672 54.000 -0.009 0.000 0.970 39 D CB 1.571 42.376 40.800 0.008 0.000 1.369 39 D HN -0.176 nan 8.370 nan 0.000 0.585 40 D N 1.988 122.385 120.400 -0.006 0.000 2.239 40 D HA -0.156 4.483 4.640 -0.000 0.000 0.202 40 D C 1.461 177.795 176.300 0.057 0.000 0.993 40 D CA 1.172 55.176 54.000 0.006 0.000 0.874 40 D CB 0.335 41.137 40.800 0.004 0.000 0.922 40 D HN 0.379 nan 8.370 nan 0.000 0.464 41 R N -0.812 119.726 120.500 0.064 0.000 2.310 41 R HA 0.165 4.504 4.340 -0.000 0.000 0.202 41 R C -0.090 176.329 176.300 0.197 0.000 0.933 41 R CA 0.043 56.203 56.100 0.100 0.000 1.054 41 R CB 0.659 31.004 30.300 0.075 0.000 0.985 41 R HN -0.037 nan 8.270 nan 0.000 0.489 42 V N 1.105 121.124 119.914 0.176 0.000 2.417 42 V HA 0.350 4.470 4.120 -0.000 0.000 0.291 42 V C -0.795 175.432 176.094 0.222 0.000 1.024 42 V CA -0.831 61.591 62.300 0.203 0.000 0.861 42 V CB 1.032 32.906 31.823 0.084 0.000 0.985 42 V HN -0.006 nan 8.190 nan 0.000 0.436 46 C N 5.816 124.935 119.300 -0.302 0.000 2.319 46 C HA 0.746 5.206 4.460 -0.000 0.000 0.335 46 C C 0.283 175.180 174.990 -0.155 0.000 1.274 46 C CA -0.818 58.081 59.018 -0.198 0.000 1.806 46 C CB 0.532 28.205 27.740 -0.111 0.000 2.329 46 C HN 0.737 nan 8.230 nan 0.000 0.524 47 L N 2.749 123.911 121.223 -0.101 0.000 2.325 47 L HA 0.396 4.735 4.340 -0.000 0.000 0.279 47 L C 0.450 177.331 176.870 0.019 0.000 1.054 47 L CA -0.467 54.364 54.840 -0.016 0.000 0.804 47 L CB 0.602 42.688 42.059 0.046 0.000 1.200 47 L HN 0.655 nan 8.230 nan 0.000 0.436 48 K N 2.128 122.556 120.400 0.047 0.000 2.527 48 K HA 0.010 4.330 4.320 -0.000 0.000 0.278 48 K C -0.302 176.325 176.600 0.045 0.000 0.981 48 K CA -0.474 55.840 56.287 0.045 0.000 1.009 48 K CB 0.282 32.818 32.500 0.060 0.000 0.895 48 K HN 0.372 nan 8.250 nan 0.000 0.493 49 Q N 0.769 120.589 119.800 0.033 0.000 2.315 49 Q HA 0.013 4.353 4.340 -0.000 0.000 0.289 49 Q C 1.284 177.306 176.000 0.037 0.000 1.044 49 Q CA 1.103 56.924 55.803 0.031 0.000 0.920 49 Q CB 0.417 29.169 28.738 0.022 0.000 1.214 49 Q HN 0.982 nan 8.270 nan 0.000 0.392 50 G N 2.061 110.884 108.800 0.038 0.000 2.267 50 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 50 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 50 G C 0.385 175.316 174.900 0.051 0.000 0.998 50 G CA 0.449 45.572 45.100 0.038 0.000 0.620 50 G HN 0.564 nan 8.290 nan 0.000 0.529 51 S N 0.498 116.238 115.700 0.066 0.000 2.585 51 S HA 0.570 5.040 4.470 -0.000 0.000 0.273 51 S C 0.282 174.949 174.600 0.112 0.000 1.339 51 S CA 0.616 58.870 58.200 0.090 0.000 1.028 51 S CB 1.367 64.634 63.200 0.112 0.000 0.906 51 S HN 0.415 nan 8.310 nan 0.000 0.528 52 T N 2.997 117.624 114.554 0.121 0.000 2.815 52 T HA 0.345 4.695 4.350 -0.000 0.000 0.289 52 T C -0.765 174.055 174.700 0.200 0.000 1.000 52 T CA -0.343 61.838 62.100 0.135 0.000 0.958 52 T CB 0.170 69.080 68.868 0.071 0.000 0.944 52 T HN 0.426 nan 8.240 nan 0.000 0.442 53 F N 5.746 125.766 119.950 0.117 0.000 2.467 53 F HA 0.571 5.098 4.527 -0.000 0.000 0.362 53 F C -0.062 175.815 175.800 0.128 0.000 1.090 53 F CA -0.469 57.620 58.000 0.148 0.000 1.202 53 F CB 0.476 39.618 39.000 0.237 0.000 1.113 53 F HN 0.304 nan 8.300 nan 0.000 0.541 54 V N 7.914 127.571 119.914 -0.427 0.000 2.760 54 V HA 0.648 4.768 4.120 -0.000 0.000 0.309 54 V C -1.823 174.041 176.094 -0.384 0.000 1.077 54 V CA -0.822 61.314 62.300 -0.273 0.000 0.910 54 V CB 1.969 33.735 31.823 -0.095 0.000 1.008 54 V HN 0.750 nan 8.190 nan 0.000 0.424 55 L N 6.107 127.223 121.223 -0.178 0.000 2.388 55 L HA 0.565 4.905 4.340 -0.000 0.000 0.267 55 L C 1.025 177.891 176.870 -0.007 0.000 0.995 55 L CA -0.541 54.230 54.840 -0.114 0.000 0.864 55 L CB 1.667 43.660 42.059 -0.109 0.000 1.216 55 L HN 0.692 nan 8.230 nan 0.000 0.430 56 N N 2.422 121.117 118.700 -0.009 0.000 2.223 56 N HA -0.097 4.643 4.740 -0.000 0.000 0.185 56 N C 1.589 177.106 175.510 0.011 0.000 1.016 56 N CA 1.403 54.455 53.050 0.003 0.000 0.863 56 N CB 0.295 38.781 38.487 -0.002 0.000 0.983 56 N HN 0.784 nan 8.380 nan 0.000 0.429 57 G N -0.215 108.592 108.800 0.012 0.000 3.181 57 G HA2 0.365 4.325 3.960 -0.000 0.000 0.219 57 G HA3 0.365 4.325 3.960 -0.000 0.000 0.219 57 G C 0.759 175.666 174.900 0.011 0.000 1.182 57 G CA 0.400 45.507 45.100 0.011 0.000 0.791 57 G HN 0.529 nan 8.290 nan 0.000 0.537 58 G N 0.021 108.837 108.800 0.026 0.000 2.752 58 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.234 58 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.234 58 G C 0.964 175.842 174.900 -0.038 0.000 1.367 58 G CA -0.148 44.977 45.100 0.043 0.000 0.879 58 G HN 0.315 nan 8.290 nan 0.000 0.563 59 I N -0.108 120.408 120.570 -0.090 0.000 2.335 59 I HA -0.145 4.024 4.170 -0.000 0.000 0.251 59 I C 2.589 178.635 176.117 -0.118 0.000 1.129 59 I CA 2.044 63.218 61.300 -0.210 0.000 1.402 59 I CB -0.247 37.613 38.000 -0.232 0.000 1.069 59 I HN 0.680 nan 8.210 nan 0.000 0.424 60 E N 1.475 121.639 120.200 -0.060 0.000 2.160 60 E HA -0.299 4.051 4.350 -0.000 0.000 0.195 60 E C 1.961 178.543 176.600 -0.029 0.000 0.991 60 E CA 1.753 58.130 56.400 -0.038 0.000 0.810 60 E CB -0.177 29.512 29.700 -0.017 0.000 0.742 60 E HN 0.618 nan 8.360 nan 0.000 0.466 61 E N -0.605 119.581 120.200 -0.024 0.000 2.204 61 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 61 E C 1.925 178.529 176.600 0.007 0.000 0.989 61 E CA 0.908 57.308 56.400 0.001 0.000 0.824 61 E CB -0.233 29.476 29.700 0.015 0.000 0.756 61 E HN 0.320 nan 8.360 nan 0.000 0.477 62 L N 1.163 122.364 121.223 -0.037 0.000 2.179 62 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 62 L C 2.302 179.136 176.870 -0.061 0.000 1.096 62 L CA 1.313 56.124 54.840 -0.049 0.000 0.779 62 L CB -0.158 41.816 42.059 -0.143 0.000 0.922 62 L HN 0.046 nan 8.230 nan 0.000 0.443 63 R N -1.034 119.429 120.500 -0.061 0.000 2.115 63 R HA -0.086 4.254 4.340 -0.000 0.000 0.230 63 R C 2.139 178.436 176.300 -0.004 0.000 1.111 63 R CA 1.151 57.229 56.100 -0.037 0.000 0.976 63 R CB -0.437 29.845 30.300 -0.030 0.000 0.870 63 R HN 0.366 nan 8.270 nan 0.000 0.445 64 L N 0.676 121.899 121.223 0.001 0.000 1.988 64 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 64 L C 2.504 179.389 176.870 0.025 0.000 1.071 64 L CA 1.225 56.074 54.840 0.013 0.000 0.744 64 L CB -0.527 41.540 42.059 0.013 0.000 0.893 64 L HN 0.170 nan 8.230 nan 0.000 0.433 65 L N -0.691 120.553 121.223 0.036 0.000 2.043 65 L HA -0.282 4.057 4.340 -0.000 0.000 0.212 65 L C 2.555 179.457 176.870 0.055 0.000 1.075 65 L CA 1.724 56.596 54.840 0.054 0.000 0.752 65 L CB -0.732 41.385 42.059 0.097 0.000 0.891 65 L HN 0.315 nan 8.230 nan 0.000 0.432 66 T N -1.225 113.356 114.554 0.044 0.000 3.023 66 T HA 0.034 4.384 4.350 -0.000 0.000 0.266 66 T C 1.274 176.027 174.700 0.088 0.000 1.093 66 T CA 1.010 63.155 62.100 0.074 0.000 1.129 66 T CB -0.044 68.841 68.868 0.028 0.000 0.899 66 T HN 0.681 nan 8.240 nan 0.000 0.491 67 G N 1.911 110.744 108.800 0.056 0.000 2.143 67 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.248 67 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.248 67 G C -0.140 174.793 174.900 0.055 0.000 0.991 67 G CA 0.334 45.463 45.100 0.047 0.000 0.689 67 G HN 0.571 nan 8.290 nan 0.000 0.522 68 D N 0.077 120.521 120.400 0.074 0.000 2.454 68 D HA 0.545 5.184 4.640 -0.000 0.000 0.247 68 D C 1.496 177.827 176.300 0.053 0.000 1.129 68 D CA 0.201 54.251 54.000 0.083 0.000 0.877 68 D CB 0.848 41.754 40.800 0.177 0.000 1.082 68 D HN 0.202 nan 8.370 nan 0.000 0.537 69 S N 1.393 117.113 115.700 0.034 0.000 2.507 69 S HA -0.147 4.322 4.470 -0.000 0.000 0.235 69 S C 1.605 176.218 174.600 0.021 0.000 0.988 69 S CA 1.198 59.409 58.200 0.020 0.000 0.944 69 S CB -0.474 62.734 63.200 0.014 0.000 0.762 69 S HN 0.498 nan 8.310 nan 0.000 0.526 70 T N -0.665 113.912 114.554 0.037 0.000 3.100 70 T HA 0.276 4.626 4.350 -0.000 0.000 0.253 70 T C 0.510 175.240 174.700 0.049 0.000 1.118 70 T CA -0.448 61.676 62.100 0.039 0.000 1.058 70 T CB -0.630 68.265 68.868 0.045 0.000 0.953 70 T HN 0.313 nan 8.240 nan 0.000 0.515 71 L N 2.538 123.792 121.223 0.053 0.000 2.559 71 L HA 0.282 4.622 4.340 -0.000 0.000 0.282 71 L C -0.364 176.490 176.870 -0.027 0.000 1.232 71 L CA 0.816 55.671 54.840 0.025 0.000 0.885 71 L CB 0.115 42.137 42.059 -0.061 0.000 1.131 71 L HN 0.193 nan 8.230 nan 0.000 0.498 72 E N 5.362 125.545 120.200 -0.028 0.000 2.331 72 E HA 0.436 4.786 4.350 -0.000 0.000 0.275 72 E C -1.076 175.484 176.600 -0.066 0.000 0.895 72 E CA -0.459 55.914 56.400 -0.045 0.000 0.753 72 E CB 2.063 31.761 29.700 -0.002 0.000 1.216 72 E HN 0.534 nan 8.360 nan 0.000 0.434 73 I N 2.193 122.690 120.570 -0.121 0.000 2.359 73 I HA 0.264 4.434 4.170 -0.000 0.000 0.294 73 I C 0.086 176.188 176.117 -0.026 0.000 0.987 73 I CA -0.368 60.851 61.300 -0.135 0.000 1.225 73 I CB 1.100 38.846 38.000 -0.423 0.000 1.366 73 I HN 0.174 nan 8.210 nan 0.000 0.466 74 Q N 7.039 126.874 119.800 0.058 0.000 2.421 74 Q HA 0.491 4.831 4.340 -0.000 0.000 0.280 74 Q C -2.484 173.588 176.000 0.120 0.000 1.085 74 Q CA -1.793 54.055 55.803 0.075 0.000 0.807 74 Q CB 2.840 31.618 28.738 0.067 0.000 1.405 74 Q HN 0.355 nan 8.270 nan 0.000 0.419 78 V N 7.792 127.712 119.914 0.011 0.000 2.769 78 V HA 0.747 4.867 4.120 -0.000 0.000 0.312 78 V C -1.978 174.120 176.094 0.006 0.000 1.061 78 V CA -1.388 60.916 62.300 0.007 0.000 0.931 78 V CB 2.375 34.202 31.823 0.007 0.000 1.010 78 V HN 0.803 nan 8.190 nan 0.000 0.433 79 P HA 0.347 nan 4.420 nan 0.000 0.271 79 P C -0.664 176.638 177.300 0.003 0.000 1.216 79 P CA 0.225 63.326 63.100 0.003 0.000 0.776 79 P CB 1.340 33.041 31.700 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