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 2d0o_1_B DATA FIRST_RESID 5 DATA SEQUENCE HSAPAIAIAV IDGCDGLWRE VLLGIEEEGI PFRLQHHPAG EVVDSAWQAA DATA SEQUENCE RSSPLLVGIA CDRHMLVVHY KNLPASAPLF TLMHHQDSQA HRNTGNNAAR DATA SEQUENCE LVKGIPFR 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.318 175.328 -0.016 0.000 0.993 5 H CA 0.000 56.040 56.048 -0.014 0.000 1.023 5 H CB 0.000 29.755 29.762 -0.013 0.000 1.292 6 S N 1.830 117.588 115.700 0.097 0.000 2.505 6 S HA 0.531 5.001 4.470 -0.000 0.000 0.276 6 S C 0.519 175.125 174.600 0.011 0.000 1.274 6 S CA -0.021 58.204 58.200 0.042 0.000 1.053 6 S CB 0.395 63.613 63.200 0.030 0.000 0.919 6 S HN 0.414 nan 8.310 nan 0.000 0.490 7 A N 7.367 130.187 122.820 0.001 0.000 2.546 7 A HA 0.380 4.700 4.320 -0.000 0.000 0.243 7 A C -1.957 175.620 177.584 -0.012 0.000 1.063 7 A CA -0.998 51.033 52.037 -0.011 0.000 0.757 7 A CB -0.417 18.572 19.000 -0.018 0.000 0.991 7 A HN 0.751 nan 8.150 nan 0.000 0.503 8 P HA 0.385 nan 4.420 nan 0.000 0.267 8 P C -0.389 176.910 177.300 -0.001 0.000 1.205 8 P CA 0.409 63.504 63.100 -0.009 0.000 0.765 8 P CB 1.001 32.694 31.700 -0.012 0.000 0.828 9 A N 3.640 126.464 122.820 0.007 0.000 2.609 9 A HA 0.572 4.892 4.320 -0.000 0.000 0.291 9 A C -0.450 177.165 177.584 0.050 0.000 1.096 9 A CA -0.922 51.133 52.037 0.030 0.000 0.684 9 A CB 0.916 19.927 19.000 0.019 0.000 1.282 9 A HN 0.442 nan 8.150 nan 0.000 0.412 10 I N 1.610 122.238 120.570 0.096 0.000 2.598 10 I HA 0.283 4.453 4.170 -0.000 0.000 0.284 10 I C 0.980 177.156 176.117 0.098 0.000 1.140 10 I CA 0.240 61.596 61.300 0.093 0.000 1.420 10 I CB 1.079 39.150 38.000 0.119 0.000 1.387 10 I HN 0.708 nan 8.210 nan 0.000 0.553 11 A N 8.467 131.315 122.820 0.047 0.000 2.328 11 A HA 0.664 4.984 4.320 -0.000 0.000 0.284 11 A C -0.286 177.317 177.584 0.032 0.000 1.160 11 A CA -0.297 51.763 52.037 0.038 0.000 0.818 11 A CB 0.142 19.145 19.000 0.004 0.000 1.087 11 A HN 0.690 nan 8.150 nan 0.000 0.504 12 I N 2.504 123.094 120.570 0.033 0.000 2.439 12 I HA 0.383 4.553 4.170 -0.000 0.000 0.283 12 I C 0.420 176.529 176.117 -0.013 0.000 1.023 12 I CA -0.350 60.945 61.300 -0.008 0.000 1.100 12 I CB 1.801 39.772 38.000 -0.048 0.000 1.238 12 I HN 0.688 nan 8.210 nan 0.000 0.445 13 A N 7.053 129.885 122.820 0.020 0.000 2.310 13 A HA 0.569 4.889 4.320 -0.000 0.000 0.300 13 A C -0.202 177.417 177.584 0.057 0.000 1.269 13 A CA -0.311 51.792 52.037 0.109 0.000 0.909 13 A CB 0.239 19.336 19.000 0.161 0.000 1.144 13 A HN 0.473 nan 8.150 nan 0.000 0.540 14 V N 5.101 125.018 119.914 0.005 0.000 2.383 14 V HA 0.216 4.336 4.120 -0.000 0.000 0.275 14 V C 0.200 176.373 176.094 0.133 0.000 1.036 14 V CA -0.096 62.220 62.300 0.027 0.000 0.889 14 V CB 0.906 32.700 31.823 -0.049 0.000 0.985 14 V HN 0.720 nan 8.190 nan 0.000 0.459 15 I N 4.445 125.098 120.570 0.139 0.000 2.325 15 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 15 I C 0.726 176.934 176.117 0.151 0.000 1.019 15 I CA 0.010 61.402 61.300 0.153 0.000 1.302 15 I CB 0.578 38.647 38.000 0.115 0.000 1.401 15 I HN 0.712 nan 8.210 nan 0.000 0.485 16 D N 5.757 126.247 120.400 0.150 0.000 2.708 16 D HA -0.197 4.443 4.640 -0.000 0.000 0.236 16 D C 1.006 177.377 176.300 0.118 0.000 1.146 16 D CA 1.384 55.454 54.000 0.117 0.000 0.662 16 D CB -0.854 39.999 40.800 0.089 0.000 1.059 16 D HN 1.097 nan 8.370 nan 0.000 0.428 17 G N -0.813 108.091 108.800 0.174 0.000 2.198 17 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.260 17 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.260 17 G C 1.409 176.397 174.900 0.146 0.000 1.025 17 G CA 0.840 46.036 45.100 0.161 0.000 0.769 17 G HN 1.291 nan 8.290 nan 0.000 0.507 18 C N -0.303 119.102 119.300 0.174 0.000 2.573 18 C HA 0.318 4.778 4.460 -0.000 0.000 0.273 18 C C 2.102 177.243 174.990 0.252 0.000 1.346 18 C CA 0.439 59.558 59.018 0.169 0.000 1.702 18 C CB -0.555 27.308 27.740 0.205 0.000 1.751 18 C HN 0.613 nan 8.230 nan 0.000 0.583 19 D N 1.820 122.382 120.400 0.269 0.000 2.309 19 D HA -0.074 4.566 4.640 -0.000 0.000 0.212 19 D C 1.964 178.412 176.300 0.247 0.000 0.968 19 D CA 1.416 55.602 54.000 0.311 0.000 0.882 19 D CB -0.648 40.301 40.800 0.249 0.000 0.918 19 D HN 0.571 nan 8.370 nan 0.000 0.503 20 G N 0.651 109.542 108.800 0.153 0.000 2.471 20 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.219 20 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.219 20 G C 1.547 176.472 174.900 0.041 0.000 1.125 20 G CA 0.111 45.266 45.100 0.091 0.000 0.775 20 G HN 0.200 nan 8.290 nan 0.000 0.548 21 L N -1.470 119.731 121.223 -0.037 0.000 2.478 21 L HA 0.230 4.570 4.340 -0.000 0.000 0.223 21 L C 1.109 177.775 176.870 -0.341 0.000 1.140 21 L CA 0.463 55.159 54.840 -0.240 0.000 0.842 21 L CB -0.308 41.389 42.059 -0.602 0.000 0.953 21 L HN 0.422 nan 8.230 nan 0.000 0.452 22 W N -2.260 119.155 121.300 0.191 0.000 2.506 22 W HA 0.282 4.942 4.660 -0.000 0.000 0.394 22 W C 1.891 178.477 176.519 0.111 0.000 0.920 22 W CA -0.709 56.739 57.345 0.171 0.000 2.221 22 W CB 0.083 29.592 29.460 0.081 0.000 1.197 22 W HN -0.189 nan 8.180 nan 0.000 0.627 23 R N 1.153 121.788 120.500 0.226 0.000 2.112 23 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 23 R C 1.622 178.006 176.300 0.140 0.000 1.137 23 R CA 1.815 58.006 56.100 0.150 0.000 0.944 23 R CB -0.142 30.214 30.300 0.092 0.000 0.857 23 R HN 0.228 nan 8.270 nan 0.000 0.435 24 E N 0.066 120.359 120.200 0.157 0.000 2.153 24 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 24 E C 2.129 178.811 176.600 0.137 0.000 0.988 24 E CA 0.800 57.279 56.400 0.131 0.000 0.811 24 E CB -0.159 29.614 29.700 0.122 0.000 0.746 24 E HN 0.158 nan 8.360 nan 0.000 0.466 25 V N 1.598 121.625 119.914 0.189 0.000 2.261 25 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 25 V C 2.536 178.620 176.094 -0.017 0.000 1.047 25 V CA 1.473 63.831 62.300 0.096 0.000 1.015 25 V CB -0.591 31.295 31.823 0.104 0.000 0.642 25 V HN 0.210 nan 8.190 nan 0.000 0.446 26 L N -0.728 120.463 121.223 -0.054 0.000 2.083 26 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 26 L C 2.400 179.256 176.870 -0.024 0.000 1.083 26 L CA 1.334 56.040 54.840 -0.224 0.000 0.752 26 L CB -0.567 41.352 42.059 -0.234 0.000 0.899 26 L HN 0.306 nan 8.230 nan 0.000 0.433 27 L N -0.374 120.880 121.223 0.052 0.000 2.141 27 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 27 L C 2.652 179.558 176.870 0.060 0.000 1.094 27 L CA 1.159 56.048 54.840 0.081 0.000 0.763 27 L CB -1.017 41.084 42.059 0.071 0.000 0.908 27 L HN 0.306 nan 8.230 nan 0.000 0.437 28 G N 0.293 109.113 108.800 0.033 0.000 2.408 28 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 28 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 28 G C 1.591 176.496 174.900 0.009 0.000 1.150 28 G CA 0.449 45.557 45.100 0.012 0.000 0.776 28 G HN 0.273 nan 8.290 nan 0.000 0.542 29 I N 0.303 120.879 120.570 0.010 0.000 2.252 29 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 29 I C 2.626 178.820 176.117 0.128 0.000 1.102 29 I CA 1.356 62.686 61.300 0.050 0.000 1.385 29 I CB -0.204 37.810 38.000 0.024 0.000 1.064 29 I HN 0.270 nan 8.210 nan 0.000 0.414 30 E N 1.126 121.434 120.200 0.180 0.000 2.077 30 E HA -0.306 4.044 4.350 -0.000 0.000 0.193 30 E C 2.034 178.687 176.600 0.088 0.000 0.989 30 E CA 1.454 57.958 56.400 0.173 0.000 0.800 30 E CB 0.072 29.890 29.700 0.197 0.000 0.746 30 E HN 0.322 nan 8.360 nan 0.000 0.452 31 E N 0.743 120.982 120.200 0.064 0.000 2.160 31 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 31 E C 1.577 178.191 176.600 0.025 0.000 0.991 31 E CA 1.283 57.705 56.400 0.036 0.000 0.810 31 E CB 0.032 29.746 29.700 0.023 0.000 0.742 31 E HN 0.223 nan 8.360 nan 0.000 0.466 32 E N -0.868 119.346 120.200 0.025 0.000 2.481 32 E HA 0.046 4.396 4.350 -0.000 0.000 0.195 32 E C 1.018 177.632 176.600 0.024 0.000 1.047 32 E CA 0.723 57.131 56.400 0.013 0.000 0.867 32 E CB 0.216 29.915 29.700 -0.001 0.000 0.858 32 E HN 0.412 nan 8.360 nan 0.000 0.513 33 G N 1.591 110.415 108.800 0.039 0.000 2.147 33 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 33 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 33 G C 0.175 175.098 174.900 0.038 0.000 1.005 33 G CA -0.031 45.089 45.100 0.033 0.000 0.713 33 G HN 0.148 nan 8.290 nan 0.000 0.515 34 I N 1.887 122.496 120.570 0.064 0.000 2.336 34 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 34 I C -1.561 174.619 176.117 0.105 0.000 0.991 34 I CA -3.067 58.276 61.300 0.073 0.000 1.227 34 I CB 0.956 39.003 38.000 0.078 0.000 1.366 34 I HN -0.065 nan 8.210 nan 0.000 0.466 35 P HA 0.297 nan 4.420 nan 0.000 0.271 35 P C -1.017 176.340 177.300 0.095 0.000 1.218 35 P CA 0.085 63.178 63.100 -0.013 0.000 0.780 35 P CB 0.557 32.227 31.700 -0.049 0.000 0.901 36 F N -0.420 119.533 119.950 0.005 0.000 2.613 36 F HA 0.779 5.306 4.527 -0.000 0.000 0.314 36 F C -0.562 175.236 175.800 -0.002 0.000 1.075 36 F CA -1.324 56.677 58.000 0.002 0.000 0.945 36 F CB 1.586 40.589 39.000 0.006 0.000 1.310 36 F HN -0.037 nan 8.300 nan 0.000 0.467 37 R N 2.466 123.096 120.500 0.216 0.000 2.561 37 R HA 0.509 4.849 4.340 -0.000 0.000 0.297 37 R C -1.363 175.033 176.300 0.160 0.000 0.969 37 R CA -0.834 55.334 56.100 0.113 0.000 0.879 37 R CB 2.284 32.604 30.300 0.034 0.000 1.178 37 R HN 0.809 nan 8.270 nan 0.000 0.445 38 L N 3.404 124.704 121.223 0.127 0.000 2.305 38 L HA 0.324 4.664 4.340 -0.000 0.000 0.281 38 L C 0.353 177.135 176.870 -0.146 0.000 1.085 38 L CA -0.213 54.613 54.840 -0.024 0.000 0.813 38 L CB 0.750 42.764 42.059 -0.073 0.000 1.157 38 L HN 0.306 nan 8.230 nan 0.000 0.436 39 Q N 2.438 122.118 119.800 -0.200 0.000 2.348 39 Q HA 0.348 4.688 4.340 -0.000 0.000 0.265 39 Q C -1.194 174.554 176.000 -0.420 0.000 0.998 39 Q CA -0.618 55.034 55.803 -0.251 0.000 0.831 39 Q CB 1.622 30.285 28.738 -0.125 0.000 1.251 39 Q HN 0.491 nan 8.270 nan 0.000 0.456 40 H N 2.255 121.180 119.070 -0.241 0.000 2.652 40 H HA 0.237 4.793 4.556 -0.000 0.000 0.298 40 H C -0.626 174.516 175.328 -0.310 0.000 1.076 40 H CA -0.172 55.772 56.048 -0.174 0.000 1.360 40 H CB 0.536 30.256 29.762 -0.070 0.000 1.421 40 H HN 0.419 nan 8.280 nan 0.000 0.464 41 H N 4.997 124.141 119.070 0.122 0.000 2.505 41 H HA 0.084 4.640 4.556 -0.000 0.000 0.338 41 H C -1.709 173.669 175.328 0.084 0.000 1.057 41 H CA -2.320 53.778 56.048 0.083 0.000 1.202 41 H CB 2.090 31.882 29.762 0.050 0.000 1.466 41 H HN 0.610 nan 8.280 nan 0.000 0.499 42 P HA -0.077 nan 4.420 nan 0.000 0.216 42 P C 0.266 177.633 177.300 0.112 0.000 1.150 42 P CA 0.926 64.097 63.100 0.119 0.000 0.837 42 P CB 0.836 32.588 31.700 0.087 0.000 0.786 43 A N -1.548 121.343 122.820 0.117 0.000 2.532 43 A HA 0.781 5.101 4.320 -0.000 0.000 0.290 43 A C -0.364 177.256 177.584 0.061 0.000 1.143 43 A CA -0.168 51.917 52.037 0.081 0.000 0.728 43 A CB 1.549 20.585 19.000 0.059 0.000 1.317 43 A HN 0.323 nan 8.150 nan 0.000 0.414 44 G N -0.472 108.352 108.800 0.040 0.000 2.337 44 G HA2 0.424 4.384 3.960 -0.000 0.000 0.310 44 G HA3 0.424 4.384 3.960 -0.000 0.000 0.310 44 G C -1.544 173.372 174.900 0.026 0.000 1.534 44 G CA -0.461 44.647 45.100 0.013 0.000 0.982 44 G HN 0.809 nan 8.290 nan 0.000 0.672 45 E N 0.535 120.746 120.200 0.018 0.000 2.197 45 E HA 0.402 4.752 4.350 -0.000 0.000 0.281 45 E C 1.179 177.796 176.600 0.029 0.000 0.995 45 E CA -0.352 56.064 56.400 0.026 0.000 0.808 45 E CB 1.864 31.575 29.700 0.018 0.000 1.093 45 E HN 0.588 nan 8.360 nan 0.000 0.394 46 V N 5.168 125.102 119.914 0.034 0.000 2.343 46 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 46 V C 1.898 178.015 176.094 0.038 0.000 1.051 46 V CA 1.939 64.254 62.300 0.026 0.000 1.036 46 V CB -0.011 31.822 31.823 0.017 0.000 0.654 46 V HN 0.622 nan 8.190 nan 0.000 0.451 47 V N 0.536 120.476 119.914 0.044 0.000 2.307 47 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 47 V C 2.327 178.515 176.094 0.157 0.000 1.045 47 V CA 2.533 64.886 62.300 0.089 0.000 1.024 47 V CB -0.823 31.026 31.823 0.044 0.000 0.651 47 V HN 0.784 nan 8.190 nan 0.000 0.449 48 D N -0.113 120.345 120.400 0.097 0.000 2.117 48 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 48 D C 2.232 178.626 176.300 0.157 0.000 0.987 48 D CA 1.648 55.725 54.000 0.128 0.000 0.829 48 D CB -0.053 40.784 40.800 0.061 0.000 0.961 48 D HN 0.341 nan 8.370 nan 0.000 0.460 49 S N -0.562 115.182 115.700 0.073 0.000 2.382 49 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 49 S C 2.014 176.636 174.600 0.037 0.000 1.027 49 S CA 0.931 59.138 58.200 0.012 0.000 0.991 49 S CB -0.351 62.835 63.200 -0.023 0.000 0.823 49 S HN 0.484 nan 8.310 nan 0.000 0.469 50 A N 0.294 123.174 122.820 0.099 0.000 1.898 50 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 50 A C 1.815 179.471 177.584 0.120 0.000 1.181 50 A CA 1.291 53.405 52.037 0.129 0.000 0.620 50 A CB -1.012 18.108 19.000 0.198 0.000 0.819 50 A HN 0.695 nan 8.150 nan 0.000 0.442 51 W N 0.565 121.796 121.300 -0.115 0.000 2.335 51 W HA -0.217 4.443 4.660 -0.000 0.000 0.311 51 W C 2.324 178.691 176.519 -0.253 0.000 1.213 51 W CA 2.140 59.196 57.345 -0.482 0.000 1.274 51 W CB -0.398 28.767 29.460 -0.492 0.000 1.148 51 W HN 0.443 nan 8.180 nan 0.000 0.498 52 Q N -0.360 119.350 119.800 -0.151 0.000 2.124 52 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 52 Q C 2.402 178.245 176.000 -0.261 0.000 0.977 52 Q CA 1.957 57.577 55.803 -0.306 0.000 0.850 52 Q CB -0.515 28.160 28.738 -0.106 0.000 0.901 52 Q HN 0.332 nan 8.270 nan 0.000 0.429 53 A N 0.534 123.268 122.820 -0.143 0.000 1.902 53 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 53 A C 2.198 179.698 177.584 -0.139 0.000 1.181 53 A CA 1.701 53.684 52.037 -0.091 0.000 0.623 53 A CB -0.827 18.159 19.000 -0.023 0.000 0.818 53 A HN 0.468 nan 8.150 nan 0.000 0.443 54 A N -0.272 122.439 122.820 -0.182 0.000 1.898 54 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 54 A C 2.164 179.559 177.584 -0.316 0.000 1.181 54 A CA 1.789 53.704 52.037 -0.203 0.000 0.620 54 A CB -0.468 18.446 19.000 -0.144 0.000 0.819 54 A HN 0.532 nan 8.150 nan 0.000 0.442 55 R N 0.788 120.999 120.500 -0.481 0.000 2.139 55 R HA -0.144 4.196 4.340 -0.000 0.000 0.243 55 R C 1.642 177.755 176.300 -0.312 0.000 1.145 55 R CA 2.208 58.007 56.100 -0.502 0.000 0.976 55 R CB -0.264 29.584 30.300 -0.754 0.000 0.866 55 R HN 0.581 nan 8.270 nan 0.000 0.449 56 S N -1.569 113.984 115.700 -0.245 0.000 2.593 56 S HA 0.177 4.647 4.470 -0.000 0.000 0.236 56 S C 0.191 174.720 174.600 -0.119 0.000 0.991 56 S CA -0.373 57.731 58.200 -0.159 0.000 0.963 56 S CB 0.570 63.695 63.200 -0.124 0.000 0.865 56 S HN 0.162 nan 8.310 nan 0.000 0.488 57 S N 2.947 118.567 115.700 -0.134 0.000 2.505 57 S HA 0.339 4.809 4.470 -0.000 0.000 0.276 57 S C -1.612 172.934 174.600 -0.091 0.000 1.274 57 S CA -1.278 56.866 58.200 -0.093 0.000 1.053 57 S CB 0.755 63.901 63.200 -0.090 0.000 0.919 57 S HN 0.108 nan 8.310 nan 0.000 0.490 58 P HA -0.030 nan 4.420 nan 0.000 0.219 58 P C 0.517 177.786 177.300 -0.051 0.000 1.146 58 P CA 1.108 64.177 63.100 -0.050 0.000 0.808 58 P CB 0.098 31.781 31.700 -0.029 0.000 0.779 59 L N -1.642 119.555 121.223 -0.043 0.000 2.741 59 L HA 0.244 4.584 4.340 -0.000 0.000 0.237 59 L C 0.986 177.815 176.870 -0.068 0.000 1.178 59 L CA -0.038 54.785 54.840 -0.027 0.000 0.973 59 L CB -0.258 41.810 42.059 0.016 0.000 1.255 59 L HN -0.069 nan 8.230 nan 0.000 0.498 60 L N -3.010 118.114 121.223 -0.165 0.000 3.737 60 L HA -0.280 4.060 4.340 -0.000 0.000 0.370 60 L C 0.724 177.359 176.870 -0.391 0.000 0.709 60 L CA 0.496 55.100 54.840 -0.393 0.000 2.983 60 L CB -1.416 40.293 42.059 -0.583 0.000 0.704 60 L HN 0.000 nan 8.230 nan 0.000 0.728 61 V N 1.153 121.014 119.914 -0.088 0.000 2.572 61 V HA 0.529 4.649 4.120 -0.000 0.000 0.291 61 V C 0.957 177.080 176.094 0.049 0.000 1.039 61 V CA 0.894 63.264 62.300 0.118 0.000 1.055 61 V CB 1.057 33.008 31.823 0.215 0.000 0.969 61 V HN 0.331 nan 8.190 nan 0.000 0.482 62 G N 4.682 113.528 108.800 0.076 0.000 2.563 62 G HA2 0.791 4.751 3.960 -0.000 0.000 0.302 62 G HA3 0.791 4.751 3.960 -0.000 0.000 0.302 62 G C -1.306 173.638 174.900 0.074 0.000 1.301 62 G CA -0.633 44.492 45.100 0.042 0.000 0.965 62 G HN 0.573 nan 8.290 nan 0.000 0.480 63 I N 0.330 120.917 120.570 0.029 0.000 2.730 63 I HA 0.700 4.870 4.170 -0.000 0.000 0.298 63 I C 0.029 176.128 176.117 -0.030 0.000 1.089 63 I CA -0.992 60.305 61.300 -0.004 0.000 1.041 63 I CB 2.463 40.430 38.000 -0.056 0.000 1.235 63 I HN 0.681 nan 8.210 nan 0.000 0.423 64 A N 3.766 126.551 122.820 -0.057 0.000 2.498 64 A HA 0.913 5.233 4.320 -0.000 0.000 0.298 64 A C -1.058 176.418 177.584 -0.179 0.000 1.075 64 A CA -0.553 51.442 52.037 -0.071 0.000 0.714 64 A CB 1.733 20.725 19.000 -0.013 0.000 1.299 64 A HN 0.943 nan 8.150 nan 0.000 0.407 65 C N 0.867 120.061 119.300 -0.176 0.000 2.880 65 C HA 0.918 5.378 4.460 -0.000 0.000 0.320 65 C C -0.765 174.216 174.990 -0.014 0.000 1.176 65 C CA -0.588 58.256 59.018 -0.290 0.000 1.390 65 C CB 1.025 28.341 27.740 -0.708 0.000 1.846 65 C HN 1.054 nan 8.230 nan 0.000 0.478 66 D N 1.046 121.510 120.400 0.107 0.000 2.784 66 D HA 0.423 5.063 4.640 -0.000 0.000 0.256 66 D C 0.840 177.351 176.300 0.352 0.000 1.129 66 D CA -0.834 53.291 54.000 0.208 0.000 1.102 66 D CB 0.494 41.386 40.800 0.155 0.000 1.330 66 D HN 0.553 nan 8.370 nan 0.000 0.626 67 R N -1.303 119.272 120.500 0.124 0.000 2.235 67 R HA 0.021 4.361 4.340 -0.000 0.000 0.213 67 R C 1.303 177.478 176.300 -0.208 0.000 1.059 67 R CA 0.848 56.873 56.100 -0.125 0.000 0.997 67 R CB -0.167 29.923 30.300 -0.350 0.000 0.884 67 R HN 0.483 nan 8.270 nan 0.000 0.462 68 H N -1.392 117.831 119.070 0.255 0.000 2.615 68 H HA 0.310 4.866 4.556 -0.000 0.000 0.275 68 H C 0.530 176.107 175.328 0.416 0.000 0.981 68 H CA 0.506 56.715 56.048 0.268 0.000 1.252 68 H CB 0.769 30.630 29.762 0.165 0.000 1.447 68 H HN 0.005 nan 8.280 nan 0.000 0.498 69 M N 0.857 120.760 119.600 0.505 0.000 2.484 69 M HA 0.318 4.798 4.480 -0.000 0.000 0.289 69 M C -1.516 174.678 176.300 -0.177 0.000 1.206 69 M CA -0.634 54.814 55.300 0.247 0.000 0.892 69 M CB 3.851 36.508 32.600 0.094 0.000 1.712 69 M HN -0.074 nan 8.290 nan 0.000 0.462 70 L N 2.581 123.447 121.223 -0.596 0.000 2.341 70 L HA 0.821 5.161 4.340 -0.000 0.000 0.278 70 L C -1.608 175.042 176.870 -0.367 0.000 1.005 70 L CA -0.693 53.664 54.840 -0.805 0.000 0.818 70 L CB 1.693 42.901 42.059 -1.418 0.000 1.259 70 L HN 0.538 nan 8.230 nan 0.000 0.418 71 V N 5.288 125.058 119.914 -0.239 0.000 2.495 71 V HA 0.427 4.547 4.120 -0.000 0.000 0.298 71 V C -0.381 175.691 176.094 -0.036 0.000 1.031 71 V CA -0.684 61.544 62.300 -0.121 0.000 0.871 71 V CB 1.915 33.695 31.823 -0.070 0.000 0.988 71 V HN 0.491 nan 8.190 nan 0.000 0.432 72 V N 4.642 124.570 119.914 0.022 0.000 2.350 72 V HA 0.443 4.563 4.120 -0.000 0.000 0.276 72 V C -0.203 175.936 176.094 0.075 0.000 1.028 72 V CA -0.294 62.064 62.300 0.097 0.000 0.860 72 V CB 0.801 32.748 31.823 0.206 0.000 0.990 72 V HN 0.945 nan 8.190 nan 0.000 0.453 73 H N 2.997 122.127 119.070 0.101 0.000 2.858 73 H HA 0.726 5.282 4.556 -0.000 0.000 0.318 73 H C -1.737 173.719 175.328 0.214 0.000 1.419 73 H CA -0.786 55.347 56.048 0.143 0.000 1.373 73 H CB 2.110 31.962 29.762 0.150 0.000 1.915 73 H HN 0.572 nan 8.280 nan 0.000 0.704 74 Y N 0.570 121.108 120.300 0.395 0.000 2.482 74 Y HA 0.175 4.725 4.550 -0.000 0.000 0.334 74 Y C -1.109 174.854 175.900 0.105 0.000 1.091 74 Y CA -1.082 57.127 58.100 0.181 0.000 1.027 74 Y CB 1.168 39.717 38.460 0.149 0.000 1.306 74 Y HN 0.512 nan 8.280 nan 0.000 0.446 75 K N 4.697 124.853 120.400 -0.406 0.000 2.511 75 K HA -0.000 4.320 4.320 -0.000 0.000 0.280 75 K C 0.111 176.682 176.600 -0.047 0.000 1.008 75 K CA 1.244 57.353 56.287 -0.296 0.000 1.050 75 K CB 0.101 32.373 32.500 -0.381 0.000 0.889 75 K HN 0.954 nan 8.250 nan 0.000 0.484 76 N N 1.095 119.804 118.700 0.014 0.000 2.967 76 N HA -0.209 4.531 4.740 -0.000 0.000 0.212 76 N C -0.361 175.290 175.510 0.235 0.000 0.884 76 N CA 0.968 54.094 53.050 0.126 0.000 1.030 76 N CB -1.162 37.384 38.487 0.098 0.000 1.018 76 N HN 0.459 nan 8.380 nan 0.000 0.596 77 L N 2.601 124.016 121.223 0.320 0.000 2.473 77 L HA 0.185 4.525 4.340 -0.000 0.000 0.268 77 L C -1.387 175.703 176.870 0.368 0.000 1.215 77 L CA -0.907 54.138 54.840 0.342 0.000 0.823 77 L CB -0.026 42.296 42.059 0.438 0.000 1.099 77 L HN -0.050 nan 8.230 nan 0.000 0.483 78 P HA 0.024 nan 4.420 nan 0.000 0.271 78 P C 0.006 177.293 177.300 -0.021 0.000 1.218 78 P CA -0.227 62.924 63.100 0.085 0.000 0.780 78 P CB 0.944 32.659 31.700 0.025 0.000 0.901 79 A N 3.285 125.799 122.820 -0.510 0.000 1.958 79 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 79 A C 1.926 179.374 177.584 -0.227 0.000 1.178 79 A CA 2.464 53.890 52.037 -1.018 0.000 0.642 79 A CB -1.474 16.717 19.000 -1.349 0.000 0.816 79 A HN 0.663 nan 8.150 nan 0.000 0.453 80 S N -1.785 113.829 115.700 -0.143 0.000 2.577 80 S HA 0.577 5.047 4.470 -0.000 0.000 0.219 80 S C 0.593 175.170 174.600 -0.039 0.000 0.962 80 S CA 0.343 58.502 58.200 -0.069 0.000 0.921 80 S CB 0.104 63.245 63.200 -0.098 0.000 0.789 80 S HN 1.021 nan 8.310 nan 0.000 0.497 81 A N 3.335 126.158 122.820 0.005 0.000 3.047 81 A HA 0.611 4.931 4.320 -0.000 0.000 0.337 81 A C -2.534 174.944 177.584 -0.177 0.000 1.143 81 A CA -1.654 50.353 52.037 -0.050 0.000 0.905 81 A CB 0.255 19.252 19.000 -0.005 0.000 1.088 81 A HN 0.383 nan 8.150 nan 0.000 0.488 82 P HA 0.169 nan 4.420 nan 0.000 0.274 82 P C 0.904 177.974 177.300 -0.384 0.000 1.246 82 P CA -0.373 62.241 63.100 -0.810 0.000 0.795 82 P CB 1.013 32.349 31.700 -0.608 0.000 1.006 83 L N -0.557 120.476 121.223 -0.316 0.000 2.109 83 L HA 0.108 4.448 4.340 -0.000 0.000 0.207 83 L C 1.036 177.742 176.870 -0.273 0.000 1.086 83 L CA 1.427 56.098 54.840 -0.282 0.000 0.760 83 L CB -0.182 41.702 42.059 -0.291 0.000 0.910 83 L HN 0.360 nan 8.230 nan 0.000 0.437 84 F N -1.605 118.107 119.950 -0.397 0.000 2.708 84 F HA 0.298 4.825 4.527 0.000 0.000 0.309 84 F C -1.166 174.522 175.800 -0.187 0.000 1.120 84 F CA -0.678 57.127 58.000 -0.325 0.000 0.978 84 F CB 1.715 40.452 39.000 -0.438 0.000 1.283 84 F HN -0.460 nan 8.300 nan 0.000 0.439 85 T N 5.755 119.717 114.554 -0.987 0.000 2.840 85 T HA 0.516 4.866 4.350 -0.000 0.000 0.287 85 T C -1.543 172.650 174.700 -0.845 0.000 0.991 85 T CA -0.401 61.308 62.100 -0.652 0.000 0.964 85 T CB 1.395 70.022 68.868 -0.401 0.000 0.954 85 T HN 0.549 nan 8.240 nan 0.000 0.438 86 L N 4.697 125.681 121.223 -0.398 0.000 2.282 86 L HA 0.642 4.982 4.340 -0.000 0.000 0.288 86 L C -0.483 176.361 176.870 -0.042 0.000 1.033 86 L CA -0.563 54.186 54.840 -0.152 0.000 0.807 86 L CB 0.829 42.925 42.059 0.063 0.000 1.209 86 L HN 0.492 nan 8.230 nan 0.000 0.423 87 M N 4.090 123.658 119.600 -0.053 0.000 2.249 87 M HA 0.169 4.649 4.480 -0.000 0.000 0.351 87 M C 1.282 177.628 176.300 0.077 0.000 1.180 87 M CA -0.030 55.265 55.300 -0.009 0.000 1.127 87 M CB 0.660 33.068 32.600 -0.319 0.000 1.546 87 M HN 0.726 nan 8.290 nan 0.000 0.461 88 H N 2.976 122.174 119.070 0.213 0.000 2.456 88 H HA -0.179 4.377 4.556 0.000 0.000 0.296 88 H C 1.427 176.823 175.328 0.114 0.000 1.079 88 H CA 2.501 58.563 56.048 0.023 0.000 1.322 88 H CB 0.227 29.885 29.762 -0.174 0.000 1.388 88 H HN 0.834 nan 8.280 nan 0.000 0.538 89 H N -0.640 118.531 119.070 0.168 0.000 2.529 89 H HA 0.142 4.698 4.556 -0.000 0.000 0.277 89 H C 0.700 176.068 175.328 0.065 0.000 0.999 89 H CA -0.152 55.951 56.048 0.090 0.000 1.256 89 H CB -0.333 29.499 29.762 0.116 0.000 1.402 89 H HN 0.273 nan 8.280 nan 0.000 0.566 90 Q N 1.896 121.623 119.800 -0.122 0.000 2.474 90 Q HA 0.026 4.366 4.340 -0.000 0.000 0.256 90 Q C -0.072 175.970 176.000 0.070 0.000 1.048 90 Q CA 0.029 55.854 55.803 0.037 0.000 0.922 90 Q CB 0.550 29.317 28.738 0.048 0.000 1.288 90 Q HN 0.619 nan 8.270 nan 0.000 0.484 91 D N -0.484 119.943 120.400 0.046 0.000 2.377 91 D HA -0.044 4.596 4.640 -0.000 0.000 0.245 91 D C 0.748 176.982 176.300 -0.111 0.000 1.196 91 D CA 0.013 53.979 54.000 -0.057 0.000 0.962 91 D CB 0.497 41.288 40.800 -0.015 0.000 1.127 91 D HN 0.482 nan 8.370 nan 0.000 0.471 92 S N -0.600 114.984 115.700 -0.194 0.000 2.399 92 S HA -0.300 4.170 4.470 -0.000 0.000 0.231 92 S C 1.728 176.317 174.600 -0.018 0.000 1.022 92 S CA 1.247 59.325 58.200 -0.203 0.000 0.983 92 S CB -0.482 62.626 63.200 -0.155 0.000 0.803 92 S HN 0.510 nan 8.310 nan 0.000 0.480 93 Q N 2.051 121.854 119.800 0.005 0.000 2.084 93 Q HA 0.157 4.497 4.340 -0.000 0.000 0.202 93 Q C 2.207 178.252 176.000 0.075 0.000 0.978 93 Q CA 1.830 57.653 55.803 0.033 0.000 0.844 93 Q CB -1.028 27.722 28.738 0.020 0.000 0.898 93 Q HN 0.670 nan 8.270 nan 0.000 0.426 94 A N -0.365 122.526 122.820 0.119 0.000 1.902 94 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 94 A C 1.907 179.628 177.584 0.228 0.000 1.181 94 A CA 1.608 53.747 52.037 0.170 0.000 0.623 94 A CB -0.947 18.176 19.000 0.205 0.000 0.818 94 A HN 0.619 nan 8.150 nan 0.000 0.443 95 H N -1.329 117.788 119.070 0.078 0.000 2.290 95 H HA -0.157 4.399 4.556 -0.000 0.000 0.298 95 H C 2.488 177.860 175.328 0.073 0.000 1.087 95 H CA 1.768 57.887 56.048 0.119 0.000 1.291 95 H CB 0.048 29.866 29.762 0.094 0.000 1.369 95 H HN 0.410 nan 8.280 nan 0.000 0.492 96 R N 1.485 122.088 120.500 0.171 0.000 2.081 96 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 96 R C 1.761 178.072 176.300 0.018 0.000 1.131 96 R CA 1.710 57.856 56.100 0.077 0.000 0.960 96 R CB -0.465 29.863 30.300 0.047 0.000 0.856 96 R HN 0.396 nan 8.270 nan 0.000 0.436 97 N N -1.270 117.433 118.700 0.005 0.000 2.223 97 N HA -0.122 4.618 4.740 -0.000 0.000 0.185 97 N C 1.183 176.608 175.510 -0.143 0.000 1.016 97 N CA 1.579 54.588 53.050 -0.068 0.000 0.863 97 N CB -0.038 38.414 38.487 -0.058 0.000 0.983 97 N HN 0.249 nan 8.380 nan 0.000 0.429 98 T N -0.100 114.408 114.554 -0.076 0.000 2.746 98 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 98 T C 1.979 176.614 174.700 -0.109 0.000 1.039 98 T CA 1.328 63.370 62.100 -0.097 0.000 1.142 98 T CB -0.594 68.324 68.868 0.084 0.000 0.866 98 T HN 0.404 nan 8.240 nan 0.000 0.444 99 G N 1.304 110.070 108.800 -0.056 0.000 2.402 99 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 99 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 99 G C 1.485 176.323 174.900 -0.103 0.000 1.162 99 G CA 0.780 45.840 45.100 -0.066 0.000 0.777 99 G HN 0.543 nan 8.290 nan 0.000 0.539 100 N N 0.812 119.441 118.700 -0.117 0.000 2.069 100 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 100 N C 2.009 177.376 175.510 -0.239 0.000 1.031 100 N CA 1.185 54.152 53.050 -0.138 0.000 0.852 100 N CB -0.108 38.303 38.487 -0.126 0.000 1.018 100 N HN 0.136 nan 8.380 nan 0.000 0.423 101 N N 0.797 119.248 118.700 -0.416 0.000 2.188 101 N HA -0.049 4.691 4.740 -0.000 0.000 0.184 101 N C 1.615 176.712 175.510 -0.688 0.000 1.018 101 N CA 0.903 53.488 53.050 -0.776 0.000 0.858 101 N CB -0.401 37.174 38.487 -1.519 0.000 0.989 101 N HN 0.235 nan 8.380 nan 0.000 0.426 102 A N 0.855 123.441 122.820 -0.390 0.000 1.902 102 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 102 A C 2.324 179.886 177.584 -0.036 0.000 1.181 102 A CA 1.906 53.900 52.037 -0.072 0.000 0.623 102 A CB -0.773 18.241 19.000 0.025 0.000 0.818 102 A HN 0.307 nan 8.150 nan 0.000 0.443 103 A N -0.726 122.055 122.820 -0.064 0.000 1.929 103 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 103 A C 2.186 179.750 177.584 -0.033 0.000 1.176 103 A CA 1.706 53.733 52.037 -0.017 0.000 0.628 103 A CB -0.368 18.628 19.000 -0.008 0.000 0.816 103 A HN 0.434 nan 8.150 nan 0.000 0.444 104 R N -0.980 119.463 120.500 -0.095 0.000 2.092 104 R HA -0.046 4.294 4.340 -0.000 0.000 0.231 104 R C 1.933 178.201 176.300 -0.053 0.000 1.119 104 R CA 1.128 57.174 56.100 -0.090 0.000 0.970 104 R CB -0.540 29.669 30.300 -0.152 0.000 0.864 104 R HN 0.477 nan 8.270 nan 0.000 0.440 105 L N -0.123 121.073 121.223 -0.046 0.000 2.046 105 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 105 L C 1.747 178.663 176.870 0.076 0.000 1.077 105 L CA 1.582 56.446 54.840 0.040 0.000 0.747 105 L CB -0.325 41.816 42.059 0.137 0.000 0.896 105 L HN -0.010 nan 8.230 nan 0.000 0.432 106 V N -0.631 119.331 119.914 0.080 0.000 2.594 106 V HA -0.265 3.855 4.120 -0.000 0.000 0.253 106 V C 2.306 178.434 176.094 0.056 0.000 1.069 106 V CA 1.738 64.091 62.300 0.088 0.000 1.082 106 V CB -0.770 31.097 31.823 0.074 0.000 0.680 106 V HN 0.452 nan 8.190 nan 0.000 0.469 107 K N -0.128 120.291 120.400 0.031 0.000 2.459 107 K HA 0.246 4.566 4.320 -0.000 0.000 0.193 107 K C 1.429 178.040 176.600 0.017 0.000 1.030 107 K CA 0.668 56.966 56.287 0.018 0.000 1.026 107 K CB 0.284 32.785 32.500 0.002 0.000 0.809 107 K HN 0.545 nan 8.250 nan 0.000 0.504 108 G N 1.469 110.284 108.800 0.024 0.000 2.144 108 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 108 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 108 G C 0.006 174.910 174.900 0.006 0.000 0.988 108 G CA -0.427 44.685 45.100 0.020 0.000 0.659 108 G HN 0.184 nan 8.290 nan 0.000 0.522 109 I N 2.666 123.233 120.570 -0.006 0.000 2.359 109 I HA 0.353 4.523 4.170 -0.000 0.000 0.294 109 I C -1.577 174.529 176.117 -0.018 0.000 0.987 109 I CA -2.526 58.763 61.300 -0.020 0.000 1.225 109 I CB 1.559 39.535 38.000 -0.040 0.000 1.366 109 I HN -0.101 nan 8.210 nan 0.000 0.466 110 P HA -0.035 nan 4.420 nan 0.000 0.268 110 P C -0.441 176.878 177.300 0.031 0.000 1.205 110 P CA -0.066 63.049 63.100 0.024 0.000 0.771 110 P CB 0.371 32.082 31.700 0.017 0.000 0.858 111 F N 3.334 123.234 119.950 -0.083 0.000 2.506 111 F HA -0.038 4.489 4.527 0.000 0.000 0.387 111 F C 1.789 177.523 175.800 -0.111 0.000 1.053 111 F CA 0.522 58.454 58.000 -0.114 0.000 1.083 111 F CB 0.035 38.958 39.000 -0.129 0.000 1.010 111 F HN 0.258 nan 8.300 nan 0.000 0.551 112 R N 0.000 120.443 120.500 -0.095 0.000 2.786 112 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 112 R CA 0.000 56.065 56.100 -0.058 0.000 0.921 112 R CB 0.000 30.235 30.300 -0.108 0.000 0.687 112 R HN 0.000 nan 8.270 nan 0.000 0.535