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 2e3v_1_B DATA FIRST_RESID 8 DATA SEQUENCE SGPSSPSIDQ VEPYSSTAQV QFDEPEXXXX VPILKYKAEW RAVGEEVWHS DATA SEQUENCE KWYDAKEASX EGIVTIVGLK PETTYAVRLA ALNGKGLGEI SAASEFKTQP DATA SEQUENCE V 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.602 174.600 0.004 0.000 1.055 8 S CA 0.000 58.202 58.200 0.003 0.000 1.107 8 S CB 0.000 63.200 63.200 0.001 0.000 0.593 9 G N 1.585 110.387 108.800 0.004 0.000 2.339 9 G HA2 0.400 4.360 3.960 0.000 0.000 0.381 9 G HA3 0.400 4.360 3.960 0.000 0.000 0.381 9 G C -3.539 171.363 174.900 0.003 0.000 1.400 9 G CA -0.179 44.923 45.100 0.004 0.000 1.002 9 G HN 0.447 nan 8.290 nan 0.000 0.633 10 P HA 0.434 nan 4.420 nan 0.000 0.274 10 P C 0.713 178.020 177.300 0.013 0.000 1.256 10 P CA 0.061 63.166 63.100 0.008 0.000 0.795 10 P CB 0.857 32.559 31.700 0.003 0.000 1.038 11 S N -0.083 115.632 115.700 0.025 0.000 2.576 11 S HA 0.167 4.637 4.470 0.000 0.000 0.272 11 S C 0.403 175.021 174.600 0.030 0.000 1.352 11 S CA -0.519 57.697 58.200 0.026 0.000 1.021 11 S CB -0.535 62.685 63.200 0.034 0.000 0.887 11 S HN 0.560 nan 8.310 nan 0.000 0.542 12 S N 1.743 117.453 115.700 0.016 0.000 2.549 12 S HA 0.365 4.835 4.470 0.000 0.000 0.283 12 S C -2.601 172.018 174.600 0.030 0.000 1.320 12 S CA -1.057 57.147 58.200 0.006 0.000 1.058 12 S CB -0.361 62.830 63.200 -0.014 0.000 0.882 12 S HN 0.634 nan 8.310 nan 0.000 0.498 13 P HA 0.178 nan 4.420 nan 0.000 0.269 13 P C -0.547 176.784 177.300 0.052 0.000 1.217 13 P CA -0.286 62.845 63.100 0.051 0.000 0.783 13 P CB 0.454 32.047 31.700 -0.179 0.000 0.898 14 S N 1.806 117.574 115.700 0.113 0.000 2.438 14 S HA 0.419 4.889 4.470 0.000 0.000 0.316 14 S C -0.214 174.455 174.600 0.116 0.000 1.084 14 S CA -0.792 57.459 58.200 0.086 0.000 1.107 14 S CB -0.512 62.731 63.200 0.072 0.000 0.981 14 S HN 0.200 nan 8.310 nan 0.000 0.466 15 I N 4.999 125.620 120.570 0.085 0.000 2.452 15 I HA 0.172 4.342 4.170 0.000 0.000 0.287 15 I C 0.375 176.528 176.117 0.059 0.000 1.079 15 I CA -0.080 61.274 61.300 0.089 0.000 1.387 15 I CB 0.730 38.773 38.000 0.072 0.000 1.404 15 I HN 0.714 nan 8.210 nan 0.000 0.522 16 D N 4.141 124.566 120.400 0.041 0.000 2.455 16 D HA 0.048 4.688 4.640 0.000 0.000 0.228 16 D C 0.349 176.644 176.300 -0.009 0.000 1.070 16 D CA 0.564 54.570 54.000 0.010 0.000 0.881 16 D CB 0.773 41.568 40.800 -0.010 0.000 1.087 16 D HN 0.549 nan 8.370 nan 0.000 0.498 17 Q N 0.776 120.563 119.800 -0.023 0.000 2.313 17 Q HA 0.369 4.709 4.340 0.000 0.000 0.260 17 Q C -2.206 173.750 176.000 -0.073 0.000 0.972 17 Q CA -0.366 55.410 55.803 -0.045 0.000 0.886 17 Q CB 2.319 31.022 28.738 -0.058 0.000 1.373 17 Q HN -0.224 nan 8.270 nan 0.000 0.416 18 V N 3.486 123.346 119.914 -0.091 0.000 2.409 18 V HA 0.430 4.550 4.120 0.000 0.000 0.291 18 V C -0.690 175.276 176.094 -0.214 0.000 1.020 18 V CA -0.701 61.488 62.300 -0.186 0.000 0.848 18 V CB 1.748 33.440 31.823 -0.219 0.000 0.990 18 V HN 0.689 nan 8.190 nan 0.000 0.430 19 E N 6.254 126.299 120.200 -0.257 0.000 2.063 19 E HA 0.383 4.733 4.350 0.000 0.000 0.265 19 E C -2.703 173.599 176.600 -0.495 0.000 0.919 19 E CA -2.098 54.106 56.400 -0.327 0.000 0.756 19 E CB 1.892 31.451 29.700 -0.236 0.000 1.120 19 E HN 0.407 nan 8.360 nan 0.000 0.414 20 P HA 0.298 nan 4.420 nan 0.000 0.286 20 P C -0.841 176.119 177.300 -0.566 0.000 1.261 20 P CA -0.214 62.651 63.100 -0.390 0.000 0.821 20 P CB 0.782 32.433 31.700 -0.082 0.000 1.013 21 Y N -0.570 119.701 120.300 -0.047 0.000 3.012 21 Y HA 0.284 4.834 4.550 0.000 0.000 0.324 21 Y C 2.335 178.246 175.900 0.020 0.000 1.342 21 Y CA -0.190 57.899 58.100 -0.019 0.000 1.076 21 Y CB -0.182 38.252 38.460 -0.042 0.000 1.372 21 Y HN 0.309 nan 8.280 nan 0.000 0.688 22 S N -0.655 115.165 115.700 0.200 0.000 2.377 22 S HA -0.089 4.381 4.470 0.000 0.000 0.223 22 S C 1.257 175.929 174.600 0.120 0.000 1.030 22 S CA 1.172 59.450 58.200 0.130 0.000 0.970 22 S CB -0.580 62.679 63.200 0.099 0.000 0.830 22 S HN 0.567 nan 8.310 nan 0.000 0.473 23 S N 0.426 116.184 115.700 0.097 0.000 2.780 23 S HA 0.333 4.803 4.470 0.000 0.000 0.248 23 S C 0.323 174.929 174.600 0.009 0.000 1.036 23 S CA 0.076 58.312 58.200 0.060 0.000 1.061 23 S CB 0.192 63.417 63.200 0.043 0.000 1.037 23 S HN 0.763 nan 8.310 nan 0.000 0.584 24 T N -1.206 113.367 114.554 0.032 0.000 2.883 24 T HA 0.863 5.214 4.350 0.000 0.000 0.296 24 T C -1.031 173.667 174.700 -0.003 0.000 1.117 24 T CA -0.534 61.548 62.100 -0.030 0.000 1.006 24 T CB 1.660 70.503 68.868 -0.041 0.000 1.191 24 T HN 0.875 nan 8.240 nan 0.000 0.508 25 A N 1.260 123.988 122.820 -0.153 0.000 2.459 25 A HA 0.671 4.991 4.320 0.000 0.000 0.296 25 A C -0.891 176.540 177.584 -0.254 0.000 1.039 25 A CA -0.873 50.987 52.037 -0.295 0.000 0.698 25 A CB 1.555 20.060 19.000 -0.825 0.000 1.261 25 A HN 0.803 nan 8.150 nan 0.000 0.405 26 Q N 1.159 120.870 119.800 -0.148 0.000 2.296 26 Q HA 0.504 4.844 4.340 0.000 0.000 0.257 26 Q C -0.905 174.973 176.000 -0.203 0.000 0.942 26 Q CA -0.477 55.248 55.803 -0.129 0.000 0.939 26 Q CB 2.099 30.832 28.738 -0.008 0.000 1.198 26 Q HN 0.480 nan 8.270 nan 0.000 0.429 27 V N 3.753 123.548 119.914 -0.199 0.000 2.334 27 V HA 0.194 4.314 4.120 0.000 0.000 0.281 27 V C -0.218 175.842 176.094 -0.057 0.000 1.016 27 V CA -0.618 61.593 62.300 -0.148 0.000 0.832 27 V CB 1.281 33.015 31.823 -0.147 0.000 0.999 27 V HN 0.733 nan 8.190 nan 0.000 0.439 28 Q N 4.112 123.871 119.800 -0.069 0.000 2.241 28 Q HA 0.691 5.031 4.340 0.000 0.000 0.254 28 Q C -0.946 175.039 176.000 -0.025 0.000 0.917 28 Q CA -0.370 55.361 55.803 -0.121 0.000 0.919 28 Q CB 2.015 30.659 28.738 -0.158 0.000 1.237 28 Q HN 0.767 nan 8.270 nan 0.000 0.434 29 F N -0.799 119.057 119.950 -0.157 0.000 2.650 29 F HA 0.653 5.180 4.527 -0.000 0.000 0.320 29 F C -1.144 174.589 175.800 -0.111 0.000 1.091 29 F CA -1.446 56.475 58.000 -0.131 0.000 0.962 29 F CB 1.148 40.045 39.000 -0.170 0.000 1.363 29 F HN 0.462 nan 8.300 nan 0.000 0.482 30 D N -0.787 119.685 120.400 0.121 0.000 2.433 30 D HA 0.613 5.253 4.640 0.000 0.000 0.236 30 D C -1.529 174.924 176.300 0.255 0.000 1.026 30 D CA -0.516 53.521 54.000 0.062 0.000 0.884 30 D CB 2.411 43.221 40.800 0.017 0.000 1.384 30 D HN 0.789 nan 8.370 nan 0.000 0.477 31 E N 0.723 121.051 120.200 0.214 0.000 2.335 31 E HA 0.416 4.766 4.350 0.000 0.000 0.280 31 E C -2.761 173.934 176.600 0.159 0.000 0.918 31 E CA -1.873 54.679 56.400 0.253 0.000 0.765 31 E CB 1.262 31.238 29.700 0.460 0.000 1.218 31 E HN 0.328 nan 8.360 nan 0.000 0.425 32 P HA 0.049 nan 4.420 nan 0.000 0.265 32 P C -0.434 176.916 177.300 0.084 0.000 1.187 32 P CA 0.020 63.169 63.100 0.082 0.000 0.766 32 P CB 0.493 32.233 31.700 0.065 0.000 0.820 39 P HA 0.420 nan 4.420 nan 0.000 0.272 39 P C -0.159 177.139 177.300 -0.004 0.000 1.223 39 P CA -0.307 62.800 63.100 0.012 0.000 0.784 39 P CB 1.103 32.812 31.700 0.015 0.000 0.923 40 I N 2.458 123.023 120.570 -0.009 0.000 2.556 40 I HA -0.009 4.161 4.170 0.000 0.000 0.284 40 I C 1.720 177.792 176.117 -0.073 0.000 1.114 40 I CA 0.153 61.406 61.300 -0.078 0.000 1.418 40 I CB 0.320 38.243 38.000 -0.127 0.000 1.394 40 I HN 0.399 nan 8.210 nan 0.000 0.552 41 L N 4.991 126.162 121.223 -0.087 0.000 2.362 41 L HA 0.160 4.500 4.340 0.000 0.000 0.204 41 L C 0.634 177.495 176.870 -0.015 0.000 1.060 41 L CA 0.621 55.443 54.840 -0.030 0.000 0.827 41 L CB -0.066 41.986 42.059 -0.012 0.000 1.027 41 L HN 0.527 nan 8.230 nan 0.000 0.474 42 K N -0.851 119.512 120.400 -0.063 0.000 2.533 42 K HA 0.492 4.812 4.320 0.000 0.000 0.272 42 K C -1.793 174.699 176.600 -0.179 0.000 0.985 42 K CA -0.590 55.738 56.287 0.068 0.000 0.876 42 K CB 2.221 34.931 32.500 0.350 0.000 1.452 42 K HN -0.296 nan 8.250 nan 0.000 0.439 43 Y N 0.223 120.667 120.300 0.241 0.000 2.485 43 Y HA 0.451 5.001 4.550 0.001 0.000 0.345 43 Y C 0.081 175.981 175.900 -0.000 0.000 0.998 43 Y CA -0.688 57.446 58.100 0.056 0.000 1.059 43 Y CB 2.306 40.738 38.460 -0.046 0.000 1.234 43 Y HN 0.307 nan 8.280 nan 0.000 0.461 44 K N 1.902 122.224 120.400 -0.130 0.000 2.376 44 K HA 0.853 5.173 4.320 0.000 0.000 0.257 44 K C -1.406 175.110 176.600 -0.140 0.000 0.939 44 K CA -0.608 55.408 56.287 -0.452 0.000 0.809 44 K CB 1.160 32.951 32.500 -1.182 0.000 1.121 44 K HN 0.807 nan 8.250 nan 0.000 0.425 45 A N 3.965 126.849 122.820 0.108 0.000 2.312 45 A HA 0.491 4.811 4.320 0.000 0.000 0.328 45 A C -0.996 176.782 177.584 0.324 0.000 1.158 45 A CA -0.571 51.609 52.037 0.239 0.000 0.821 45 A CB 0.790 20.022 19.000 0.386 0.000 1.170 45 A HN 0.826 nan 8.150 nan 0.000 0.490 46 E N 0.311 120.709 120.200 0.329 0.000 2.266 46 E HA 0.539 4.889 4.350 0.000 0.000 0.268 46 E C -1.504 175.540 176.600 0.740 0.000 0.879 46 E CA -0.361 56.241 56.400 0.336 0.000 0.762 46 E CB 2.032 31.764 29.700 0.054 0.000 1.199 46 E HN 0.733 nan 8.360 nan 0.000 0.422 47 W N 1.314 122.941 121.300 0.544 0.000 3.118 47 W HA 0.687 5.347 4.660 -0.000 0.000 0.328 47 W C -1.367 175.291 176.519 0.231 0.000 1.239 47 W CA -1.105 56.529 57.345 0.481 0.000 1.176 47 W CB 1.306 30.965 29.460 0.333 0.000 1.433 47 W HN 0.382 nan 8.180 nan 0.000 0.562 48 R N 1.970 122.508 120.500 0.064 0.000 2.535 48 R HA 0.622 4.962 4.340 0.000 0.000 0.274 48 R C -0.792 175.417 176.300 -0.151 0.000 1.090 48 R CA -0.575 55.311 56.100 -0.356 0.000 0.930 48 R CB 1.802 31.293 30.300 -1.349 0.000 1.223 48 R HN 0.957 nan 8.270 nan 0.000 0.441 49 A N 2.791 125.515 122.820 -0.160 0.000 2.425 49 A HA 0.114 4.434 4.320 0.000 0.000 0.242 49 A C 1.224 178.565 177.584 -0.405 0.000 1.077 49 A CA -0.084 51.621 52.037 -0.553 0.000 0.781 49 A CB 0.926 19.631 19.000 -0.492 0.000 1.020 49 A HN 0.723 nan 8.150 nan 0.000 0.494 50 V N 2.453 122.127 119.914 -0.399 0.000 2.453 50 V HA -0.158 3.962 4.120 0.000 0.000 0.252 50 V C 1.870 177.835 176.094 -0.214 0.000 1.068 50 V CA 2.925 65.064 62.300 -0.267 0.000 1.070 50 V CB -0.686 31.006 31.823 -0.219 0.000 0.664 50 V HN 1.084 nan 8.190 nan 0.000 0.461 51 G N -0.882 107.794 108.800 -0.207 0.000 3.141 51 G HA2 0.155 4.115 3.960 0.000 0.000 0.218 51 G HA3 0.155 4.115 3.960 0.000 0.000 0.218 51 G C 0.396 175.206 174.900 -0.150 0.000 1.170 51 G CA -0.246 44.763 45.100 -0.152 0.000 0.769 51 G HN 0.598 nan 8.290 nan 0.000 0.546 52 E N -0.132 119.949 120.200 -0.200 0.000 2.227 52 E HA 0.331 4.681 4.350 0.000 0.000 0.268 52 E C 0.209 176.661 176.600 -0.247 0.000 0.990 52 E CA -0.659 55.616 56.400 -0.208 0.000 0.856 52 E CB 1.328 30.885 29.700 -0.239 0.000 1.159 52 E HN -0.050 nan 8.360 nan 0.000 0.401 53 E N 0.137 120.209 120.200 -0.214 0.000 2.206 53 E HA 0.077 4.427 4.350 0.000 0.000 0.195 53 E C 0.416 176.879 176.600 -0.228 0.000 0.935 53 E CA 0.336 56.625 56.400 -0.185 0.000 0.875 53 E CB 0.344 29.983 29.700 -0.102 0.000 0.841 53 E HN 0.172 nan 8.360 nan 0.000 0.477 54 V N 2.113 121.875 119.914 -0.254 0.000 2.546 54 V HA 0.097 4.218 4.120 0.000 0.000 0.284 54 V C -0.416 175.427 176.094 -0.420 0.000 1.050 54 V CA -0.552 61.607 62.300 -0.236 0.000 0.981 54 V CB 0.574 32.274 31.823 -0.204 0.000 0.990 54 V HN 0.121 nan 8.190 nan 0.000 0.474 55 W N 3.993 125.117 121.300 -0.294 0.000 2.345 55 W HA 0.362 5.022 4.660 0.001 0.000 0.308 55 W C 0.794 177.014 176.519 -0.498 0.000 1.273 55 W CA -0.192 56.950 57.345 -0.338 0.000 1.243 55 W CB 0.064 29.406 29.460 -0.197 0.000 1.260 55 W HN 0.570 nan 8.180 nan 0.000 0.509 56 H N 1.497 120.313 119.070 -0.423 0.000 2.607 56 H HA 0.384 4.940 4.556 0.000 0.000 0.367 56 H C 0.407 175.190 175.328 -0.908 0.000 1.181 56 H CA 0.237 55.824 56.048 -0.768 0.000 1.402 56 H CB 1.380 30.393 29.762 -1.249 0.000 1.474 56 H HN 0.394 nan 8.280 nan 0.000 0.596 57 S N 0.783 116.163 115.700 -0.534 0.000 2.579 57 S HA 0.640 5.110 4.470 0.000 0.000 0.272 57 S C -0.820 173.800 174.600 0.033 0.000 1.141 57 S CA -1.082 56.959 58.200 -0.263 0.000 0.843 57 S CB 3.256 66.381 63.200 -0.125 0.000 1.122 57 S HN 0.661 nan 8.310 nan 0.000 0.468 58 K N 0.378 120.906 120.400 0.214 0.000 2.557 58 K HA 0.486 4.806 4.320 0.000 0.000 0.261 58 K C -2.151 174.390 176.600 -0.098 0.000 0.932 58 K CA -0.564 55.814 56.287 0.151 0.000 0.829 58 K CB 1.380 34.027 32.500 0.245 0.000 1.358 58 K HN 0.718 nan 8.250 nan 0.000 0.430 59 W N 2.357 123.547 121.300 -0.184 0.000 2.516 59 W HA 0.478 5.138 4.660 0.000 0.000 0.343 59 W C -0.762 175.521 176.519 -0.393 0.000 1.094 59 W CA -0.057 57.217 57.345 -0.118 0.000 1.250 59 W CB 0.980 30.415 29.460 -0.040 0.000 1.308 59 W HN 0.366 nan 8.180 nan 0.000 0.588 60 Y N 0.844 121.373 120.300 0.382 0.000 2.457 60 Y HA 0.165 4.715 4.550 -0.000 0.000 0.343 60 Y C -0.252 175.834 175.900 0.309 0.000 0.994 60 Y CA -1.393 56.883 58.100 0.292 0.000 1.031 60 Y CB 1.590 40.202 38.460 0.254 0.000 1.246 60 Y HN 0.287 nan 8.280 nan 0.000 0.449 61 D N 1.464 122.083 120.400 0.366 0.000 2.425 61 D HA 0.324 4.965 4.640 0.000 0.000 0.247 61 D C 0.858 177.362 176.300 0.340 0.000 1.147 61 D CA 0.545 54.710 54.000 0.274 0.000 0.879 61 D CB 1.568 42.478 40.800 0.184 0.000 1.179 61 D HN 0.685 nan 8.370 nan 0.000 0.456 62 A N 5.027 128.013 122.820 0.277 0.000 1.902 62 A HA -0.175 4.146 4.320 0.000 0.000 0.217 62 A C 2.042 179.807 177.584 0.303 0.000 1.181 62 A CA 1.050 53.298 52.037 0.351 0.000 0.623 62 A CB -0.472 18.586 19.000 0.097 0.000 0.818 62 A HN 0.626 nan 8.150 nan 0.000 0.443 63 K N -0.237 120.274 120.400 0.185 0.000 2.057 63 K HA -0.163 4.157 4.320 0.000 0.000 0.207 63 K C 1.771 178.448 176.600 0.128 0.000 1.049 63 K CA 1.567 57.934 56.287 0.134 0.000 0.931 63 K CB -0.183 32.371 32.500 0.091 0.000 0.714 63 K HN 0.486 nan 8.250 nan 0.000 0.440 64 E N 0.127 120.414 120.200 0.146 0.000 2.072 64 E HA -0.122 4.228 4.350 0.000 0.000 0.191 64 E C 1.899 178.569 176.600 0.118 0.000 0.985 64 E CA 1.061 57.534 56.400 0.123 0.000 0.801 64 E CB -0.185 29.599 29.700 0.140 0.000 0.750 64 E HN 0.356 nan 8.360 nan 0.000 0.452 65 A N 1.775 124.705 122.820 0.184 0.000 2.067 65 A HA -0.070 4.250 4.320 0.000 0.000 0.219 65 A C 1.732 179.331 177.584 0.025 0.000 1.158 65 A CA 0.890 53.002 52.037 0.125 0.000 0.661 65 A CB -0.393 18.754 19.000 0.244 0.000 0.801 65 A HN 0.307 nan 8.150 nan 0.000 0.452 69 G N 2.308 110.851 108.800 -0.428 0.000 2.371 69 G HA2 -0.278 3.682 3.960 0.000 0.000 0.299 69 G HA3 -0.278 3.682 3.960 0.000 0.000 0.299 69 G C -0.041 174.233 174.900 -1.042 0.000 1.014 69 G CA 0.899 45.420 45.100 -0.964 0.000 1.097 69 G HN 0.273 nan 8.290 nan 0.000 0.512 70 I N -0.491 119.784 120.570 -0.493 0.000 2.608 70 I HA 0.602 4.772 4.170 0.000 0.000 0.295 70 I C 0.283 176.332 176.117 -0.114 0.000 1.049 70 I CA -1.357 59.802 61.300 -0.236 0.000 1.063 70 I CB 2.368 40.264 38.000 -0.173 0.000 1.248 70 I HN 0.205 nan 8.210 nan 0.000 0.424 71 V N 1.346 121.157 119.914 -0.171 0.000 2.735 71 V HA 0.658 4.778 4.120 0.000 0.000 0.310 71 V C -0.425 175.438 176.094 -0.385 0.000 1.061 71 V CA -0.323 61.664 62.300 -0.523 0.000 0.913 71 V CB 1.723 32.845 31.823 -1.168 0.000 1.005 71 V HN 0.701 nan 8.190 nan 0.000 0.428 72 T N 6.345 120.737 114.554 -0.270 0.000 2.771 72 T HA 0.632 4.982 4.350 0.000 0.000 0.281 72 T C -0.242 174.399 174.700 -0.098 0.000 0.982 72 T CA -0.252 61.762 62.100 -0.143 0.000 0.978 72 T CB 0.926 69.758 68.868 -0.060 0.000 0.930 72 T HN 0.606 nan 8.240 nan 0.000 0.447 73 I N 4.809 125.219 120.570 -0.266 0.000 2.353 73 I HA 0.472 4.642 4.170 0.000 0.000 0.293 73 I C 0.599 176.506 176.117 -0.350 0.000 0.992 73 I CA -0.716 60.301 61.300 -0.472 0.000 1.268 73 I CB 0.797 38.292 38.000 -0.842 0.000 1.387 73 I HN 0.409 nan 8.210 nan 0.000 0.478 74 V N 1.789 121.543 119.914 -0.268 0.000 3.158 74 V HA 0.978 5.098 4.120 0.000 0.000 0.315 74 V C 0.693 176.735 176.094 -0.086 0.000 1.148 74 V CA -0.177 62.043 62.300 -0.134 0.000 1.042 74 V CB 1.328 33.122 31.823 -0.049 0.000 1.101 74 V HN 1.021 nan 8.190 nan 0.000 0.448 75 G N 0.515 109.299 108.800 -0.027 0.000 2.160 75 G HA2 -0.180 3.780 3.960 0.000 0.000 0.251 75 G HA3 -0.180 3.780 3.960 0.000 0.000 0.251 75 G C -0.184 174.743 174.900 0.045 0.000 1.008 75 G CA 0.525 45.639 45.100 0.023 0.000 0.724 75 G HN 1.004 nan 8.290 nan 0.000 0.514 76 L N -0.628 120.594 121.223 -0.001 0.000 2.439 76 L HA 0.445 4.785 4.340 0.000 0.000 0.261 76 L C 1.017 177.984 176.870 0.162 0.000 1.153 76 L CA -0.491 54.374 54.840 0.041 0.000 0.808 76 L CB 0.588 42.552 42.059 -0.158 0.000 1.126 76 L HN 0.020 nan 8.230 nan 0.000 0.460 77 K N 1.927 122.514 120.400 0.312 0.000 2.234 77 K HA 0.321 4.641 4.320 0.000 0.000 0.282 77 K C -2.349 174.382 176.600 0.218 0.000 1.039 77 K CA -1.679 54.744 56.287 0.226 0.000 0.928 77 K CB 0.889 33.508 32.500 0.198 0.000 1.039 77 K HN 0.215 nan 8.250 nan 0.000 0.470 78 P HA -0.066 nan 4.420 nan 0.000 0.269 78 P C -0.902 176.458 177.300 0.099 0.000 1.215 78 P CA 0.114 63.285 63.100 0.119 0.000 0.780 78 P CB 0.322 32.072 31.700 0.082 0.000 0.898 79 E N -1.723 118.530 120.200 0.089 0.000 2.269 79 E HA -0.188 4.162 4.350 0.000 0.000 0.223 79 E C -0.695 175.921 176.600 0.025 0.000 1.244 79 E CA 0.679 57.111 56.400 0.053 0.000 0.713 79 E CB -2.096 27.623 29.700 0.032 0.000 1.178 79 E HN 0.403 nan 8.360 nan 0.000 0.370 80 T N 0.493 115.073 114.554 0.044 0.000 2.881 80 T HA 0.299 4.649 4.350 0.000 0.000 0.290 80 T C -0.044 174.550 174.700 -0.176 0.000 1.000 80 T CA -0.610 61.435 62.100 -0.092 0.000 0.978 80 T CB 1.893 70.687 68.868 -0.124 0.000 0.997 80 T HN -0.049 nan 8.240 nan 0.000 0.443 81 T N 3.584 117.962 114.554 -0.292 0.000 2.832 81 T HA 0.457 4.807 4.350 0.000 0.000 0.296 81 T C -0.900 173.448 174.700 -0.586 0.000 0.968 81 T CA 0.021 61.930 62.100 -0.318 0.000 1.107 81 T CB 0.028 68.772 68.868 -0.206 0.000 0.916 81 T HN 0.384 nan 8.240 nan 0.000 0.517 82 Y N 0.600 120.567 120.300 -0.556 0.000 2.536 82 Y HA 0.602 5.152 4.550 0.000 0.000 0.347 82 Y C 0.189 175.821 175.900 -0.447 0.000 1.000 82 Y CA -1.249 56.519 58.100 -0.554 0.000 1.051 82 Y CB 1.668 39.635 38.460 -0.821 0.000 1.259 82 Y HN 0.724 nan 8.280 nan 0.000 0.468 83 A N 1.808 124.624 122.820 -0.006 0.000 2.305 83 A HA 0.755 5.075 4.320 0.000 0.000 0.322 83 A C -1.385 176.463 177.584 0.441 0.000 1.187 83 A CA -0.692 51.448 52.037 0.171 0.000 0.825 83 A CB 1.202 20.312 19.000 0.183 0.000 1.164 83 A HN 0.585 nan 8.150 nan 0.000 0.498 84 V N 3.724 123.939 119.914 0.501 0.000 2.789 84 V HA 0.879 4.999 4.120 0.000 0.000 0.311 84 V C -0.717 175.598 176.094 0.369 0.000 1.073 84 V CA -0.699 61.939 62.300 0.564 0.000 0.921 84 V CB 1.890 34.052 31.823 0.565 0.000 1.009 84 V HN 1.181 nan 8.190 nan 0.000 0.426 85 R N 5.628 126.296 120.500 0.280 0.000 2.774 85 R HA 0.812 5.152 4.340 0.000 0.000 0.272 85 R C -2.119 174.189 176.300 0.013 0.000 1.000 85 R CA -0.993 55.151 56.100 0.074 0.000 0.906 85 R CB 2.053 32.310 30.300 -0.072 0.000 1.227 85 R HN 0.597 nan 8.270 nan 0.000 0.468 86 L N 0.599 121.783 121.223 -0.065 0.000 2.371 86 L HA 0.900 5.240 4.340 0.000 0.000 0.262 86 L C -0.658 176.135 176.870 -0.129 0.000 1.006 86 L CA -1.149 53.614 54.840 -0.128 0.000 0.818 86 L CB 2.260 44.160 42.059 -0.266 0.000 1.354 86 L HN 0.960 nan 8.230 nan 0.000 0.415 87 A N 1.098 123.841 122.820 -0.128 0.000 2.515 87 A HA 0.970 5.290 4.320 0.000 0.000 0.296 87 A C -1.196 176.356 177.584 -0.054 0.000 1.094 87 A CA -0.458 51.519 52.037 -0.100 0.000 0.718 87 A CB 1.948 20.866 19.000 -0.136 0.000 1.307 87 A HN 0.784 nan 8.150 nan 0.000 0.408 88 A N 0.203 122.997 122.820 -0.044 0.000 2.355 88 A HA 0.764 5.084 4.320 0.000 0.000 0.324 88 A C -1.162 176.367 177.584 -0.092 0.000 1.117 88 A CA -0.451 51.510 52.037 -0.126 0.000 0.785 88 A CB 1.148 20.091 19.000 -0.095 0.000 1.254 88 A HN 1.645 nan 8.150 nan 0.000 0.453 89 L N 2.544 123.705 121.223 -0.105 0.000 2.341 89 L HA 0.622 4.962 4.340 0.000 0.000 0.278 89 L C -0.351 176.497 176.870 -0.035 0.000 1.005 89 L CA -0.247 54.603 54.840 0.017 0.000 0.818 89 L CB 1.484 43.662 42.059 0.199 0.000 1.259 89 L HN 0.970 nan 8.230 nan 0.000 0.418 90 N N 2.575 121.268 118.700 -0.012 0.000 3.201 90 N HA 0.470 5.210 4.740 0.000 0.000 0.344 90 N C 0.736 176.245 175.510 -0.002 0.000 1.465 90 N CA -0.222 52.819 53.050 -0.015 0.000 0.731 90 N CB 0.141 38.618 38.487 -0.016 0.000 1.677 90 N HN 0.428 nan 8.380 nan 0.000 0.631 91 G N -1.161 107.637 108.800 -0.004 0.000 2.432 91 G HA2 -0.174 3.786 3.960 0.000 0.000 0.219 91 G HA3 -0.174 3.786 3.960 0.000 0.000 0.219 91 G C 1.451 176.350 174.900 -0.000 0.000 1.135 91 G CA 1.717 46.815 45.100 -0.004 0.000 0.767 91 G HN 0.865 nan 8.290 nan 0.000 0.550 92 K N -0.014 120.387 120.400 0.002 0.000 2.365 92 K HA 0.472 4.792 4.320 0.000 0.000 0.199 92 K C 1.323 177.928 176.600 0.008 0.000 1.045 92 K CA 1.562 57.851 56.287 0.004 0.000 0.962 92 K CB -0.510 31.992 32.500 0.004 0.000 0.759 92 K HN 1.582 nan 8.250 nan 0.000 0.469 93 G N -1.378 107.431 108.800 0.014 0.000 2.315 93 G HA2 0.250 4.210 3.960 0.000 0.000 0.296 93 G HA3 0.250 4.210 3.960 0.000 0.000 0.296 93 G C -1.665 173.260 174.900 0.042 0.000 1.289 93 G CA -0.336 44.780 45.100 0.027 0.000 0.996 93 G HN 0.746 nan 8.290 nan 0.000 0.487 94 L N 1.844 123.106 121.223 0.064 0.000 2.367 94 L HA 0.661 5.001 4.340 0.000 0.000 0.275 94 L C 1.281 178.163 176.870 0.019 0.000 1.129 94 L CA 0.978 55.858 54.840 0.067 0.000 0.839 94 L CB 0.648 42.773 42.059 0.110 0.000 1.133 94 L HN 1.316 nan 8.230 nan 0.000 0.453 95 G N 2.650 111.449 108.800 -0.001 0.000 2.588 95 G HA2 0.470 4.431 3.960 0.000 0.000 0.281 95 G HA3 0.470 4.431 3.960 0.000 0.000 0.281 95 G C -0.474 174.409 174.900 -0.027 0.000 1.236 95 G CA -0.007 45.087 45.100 -0.011 0.000 0.969 95 G HN 0.939 nan 8.290 nan 0.000 0.504 96 E N -0.920 119.263 120.200 -0.028 0.000 2.413 96 E HA 0.338 4.688 4.350 0.000 0.000 0.263 96 E C 0.173 176.736 176.600 -0.061 0.000 1.015 96 E CA -0.476 55.898 56.400 -0.043 0.000 0.916 96 E CB 0.789 30.469 29.700 -0.033 0.000 0.947 96 E HN 0.581 nan 8.360 nan 0.000 0.440 97 I N 1.854 122.369 120.570 -0.091 0.000 2.696 97 I HA 0.192 4.362 4.170 0.000 0.000 0.284 97 I C 1.121 177.181 176.117 -0.094 0.000 1.129 97 I CA 0.374 61.602 61.300 -0.119 0.000 1.410 97 I CB 1.290 39.177 38.000 -0.189 0.000 1.399 97 I HN 0.702 nan 8.210 nan 0.000 0.579 98 S N 6.246 121.897 115.700 -0.082 0.000 2.608 98 S HA 0.620 5.090 4.470 0.000 0.000 0.261 98 S C 0.265 174.837 174.600 -0.047 0.000 1.314 98 S CA -0.470 57.702 58.200 -0.048 0.000 0.992 98 S CB 0.701 63.883 63.200 -0.031 0.000 0.935 98 S HN 0.941 nan 8.310 nan 0.000 0.564 99 A N 0.666 123.478 122.820 -0.013 0.000 2.425 99 A HA 0.579 4.899 4.320 0.000 0.000 0.242 99 A C 0.673 178.278 177.584 0.036 0.000 1.077 99 A CA -0.126 51.914 52.037 0.007 0.000 0.781 99 A CB -0.726 18.287 19.000 0.022 0.000 1.020 99 A HN 1.572 nan 8.150 nan 0.000 0.494 100 A N 1.558 124.423 122.820 0.074 0.000 2.363 100 A HA 0.573 4.893 4.320 0.000 0.000 0.270 100 A C 0.506 178.182 177.584 0.154 0.000 1.121 100 A CA -0.168 51.962 52.037 0.155 0.000 0.800 100 A CB 0.101 19.266 19.000 0.275 0.000 1.052 100 A HN 0.843 nan 8.150 nan 0.000 0.493 101 S N 0.803 116.614 115.700 0.186 0.000 2.565 101 S HA 0.391 4.861 4.470 0.000 0.000 0.290 101 S C -0.134 174.603 174.600 0.228 0.000 1.150 101 S CA -0.574 57.734 58.200 0.181 0.000 1.058 101 S CB 1.245 64.548 63.200 0.172 0.000 1.032 101 S HN 0.783 nan 8.310 nan 0.000 0.510 102 E N 1.982 122.289 120.200 0.178 0.000 2.191 102 E HA 0.576 4.926 4.350 0.000 0.000 0.278 102 E C -1.289 175.441 176.600 0.216 0.000 0.972 102 E CA -0.599 55.878 56.400 0.128 0.000 0.804 102 E CB 0.726 30.462 29.700 0.060 0.000 1.110 102 E HN 0.540 nan 8.360 nan 0.000 0.394 103 F N 1.251 121.259 119.950 0.098 0.000 2.685 103 F HA 0.607 5.134 4.527 0.000 0.000 0.315 103 F C -1.537 174.325 175.800 0.102 0.000 1.126 103 F CA -1.218 56.826 58.000 0.073 0.000 0.950 103 F CB 1.334 40.362 39.000 0.047 0.000 1.360 103 F HN 0.272 nan 8.300 nan 0.000 0.469 104 K N 1.440 121.998 120.400 0.263 0.000 2.443 104 K HA 0.481 4.801 4.320 0.000 0.000 0.252 104 K C -0.884 175.886 176.600 0.284 0.000 0.933 104 K CA -0.607 55.775 56.287 0.157 0.000 0.792 104 K CB 1.953 34.491 32.500 0.063 0.000 1.185 104 K HN 0.984 nan 8.250 nan 0.000 0.425 105 T N 0.621 115.357 114.554 0.303 0.000 2.898 105 T HA 0.134 4.484 4.350 0.000 0.000 0.301 105 T C 0.350 175.133 174.700 0.137 0.000 1.049 105 T CA -0.538 61.715 62.100 0.255 0.000 1.095 105 T CB 0.881 69.919 68.868 0.284 0.000 0.976 105 T HN 0.557 nan 8.240 nan 0.000 0.539 106 Q N 1.617 121.474 119.800 0.096 0.000 2.396 106 Q HA 0.318 4.658 4.340 0.000 0.000 0.221 106 Q C -2.293 173.749 176.000 0.070 0.000 1.025 106 Q CA -1.898 53.942 55.803 0.062 0.000 0.946 106 Q CB 0.109 28.872 28.738 0.042 0.000 1.224 106 Q HN 0.491 nan 8.270 nan 0.000 0.539 107 P HA 0.011 nan 4.420 nan 0.000 0.274 107 P C -0.447 176.885 177.300 0.052 0.000 1.246 107 P CA -0.257 62.872 63.100 0.048 0.000 0.795 107 P CB 0.485 32.206 31.700 0.034 0.000 1.006 108 V N 0.000 119.943 119.914 0.048 0.000 2.409 108 V HA 0.000 4.120 4.120 0.000 0.000 0.244 108 V CA 0.000 62.327 62.300 0.045 0.000 1.235 108 V CB 0.000 31.846 31.823 0.038 0.000 1.184 108 V HN 0.000 nan 8.190 nan 0.000 0.556