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 3g74_1_F DATA FIRST_RESID 2 DATA SEQUENCE SDTLYIKXDQ AVEITKKQVT VGDVAKLQCK NKNITNRLKS XKLLEDTXXG DATA SEQUENCE KKRYIVSIXK IIEXADQTFQ NVDIQNIGET ECVVEFKT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.572 174.600 -0.047 0.000 1.055 2 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 2 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 3 D N 3.158 123.516 120.400 -0.070 0.000 2.168 3 D HA 0.412 5.052 4.640 0.000 0.000 0.246 3 D C -0.381 175.837 176.300 -0.137 0.000 1.050 3 D CA -0.045 53.897 54.000 -0.098 0.000 0.857 3 D CB 1.933 42.658 40.800 -0.125 0.000 1.169 3 D HN 0.489 nan 8.370 nan 0.000 0.453 4 T N 1.894 116.352 114.554 -0.160 0.000 2.806 4 T HA 0.351 4.701 4.350 0.000 0.000 0.290 4 T C -0.070 174.392 174.700 -0.397 0.000 0.966 4 T CA -0.532 61.385 62.100 -0.305 0.000 1.060 4 T CB 0.849 69.489 68.868 -0.380 0.000 0.927 4 T HN 0.106 nan 8.240 nan 0.000 0.485 5 L N 4.567 125.531 121.223 -0.432 0.000 2.325 5 L HA 0.539 4.879 4.340 0.000 0.000 0.281 5 L C -1.655 174.983 176.870 -0.387 0.000 1.004 5 L CA -0.823 53.828 54.840 -0.316 0.000 0.823 5 L CB 0.538 42.484 42.059 -0.187 0.000 1.236 5 L HN 0.561 nan 8.230 nan 0.000 0.415 6 Y N 5.729 126.013 120.300 -0.025 0.000 2.330 6 Y HA 0.626 5.176 4.550 0.000 0.000 0.336 6 Y C -0.078 175.818 175.900 -0.008 0.000 1.036 6 Y CA -0.494 57.598 58.100 -0.014 0.000 1.125 6 Y CB 1.271 39.722 38.460 -0.014 0.000 1.194 6 Y HN 0.407 nan 8.280 nan 0.000 0.469 7 I N 4.081 124.729 120.570 0.130 0.000 2.447 7 I HA 0.399 4.569 4.170 0.000 0.000 0.287 7 I C -0.384 175.776 176.117 0.072 0.000 1.023 7 I CA -0.747 60.601 61.300 0.079 0.000 1.083 7 I CB 1.795 39.824 38.000 0.047 0.000 1.245 7 I HN 0.564 nan 8.210 nan 0.000 0.434 11 Q N -0.038 119.765 119.800 0.005 0.000 2.046 11 Q HA 0.217 4.557 4.340 0.000 0.000 0.200 11 Q C -0.157 175.848 176.000 0.008 0.000 0.975 11 Q CA 1.362 57.170 55.803 0.008 0.000 0.836 11 Q CB 0.290 29.032 28.738 0.007 0.000 0.896 11 Q HN 0.497 nan 8.270 nan 0.000 0.428 12 A N -0.551 122.270 122.820 0.002 0.000 2.574 12 A HA 0.591 4.911 4.320 0.000 0.000 0.297 12 A C -1.412 176.164 177.584 -0.014 0.000 1.062 12 A CA -0.572 51.465 52.037 -0.001 0.000 0.686 12 A CB 1.816 20.818 19.000 0.003 0.000 1.285 12 A HN 0.168 nan 8.150 nan 0.000 0.403 13 V N -1.090 118.807 119.914 -0.028 0.000 2.888 13 V HA 0.722 4.842 4.120 0.000 0.000 0.309 13 V C -0.679 175.368 176.094 -0.079 0.000 1.114 13 V CA -0.940 61.329 62.300 -0.052 0.000 0.940 13 V CB 1.835 33.620 31.823 -0.064 0.000 1.021 13 V HN 0.836 nan 8.190 nan 0.000 0.426 14 E N 3.117 123.272 120.200 -0.076 0.000 2.266 14 E HA 0.576 4.926 4.350 0.000 0.000 0.277 14 E C -1.266 175.247 176.600 -0.145 0.000 1.018 14 E CA -0.579 55.765 56.400 -0.094 0.000 0.840 14 E CB 2.679 32.350 29.700 -0.049 0.000 1.082 14 E HN 0.569 nan 8.360 nan 0.000 0.395 15 I N 2.029 122.466 120.570 -0.223 0.000 2.569 15 I HA 0.022 4.192 4.170 0.000 0.000 0.290 15 I C 1.234 177.254 176.117 -0.161 0.000 1.088 15 I CA -0.047 61.093 61.300 -0.268 0.000 1.047 15 I CB 2.012 39.700 38.000 -0.521 0.000 1.237 15 I HN 0.556 nan 8.210 nan 0.000 0.421 16 T N 6.567 121.076 114.554 -0.074 0.000 2.735 16 T HA 0.044 4.394 4.350 0.000 0.000 0.256 16 T C 1.016 175.746 174.700 0.050 0.000 1.042 16 T CA 0.989 63.087 62.100 -0.002 0.000 1.147 16 T CB 0.120 68.987 68.868 -0.002 0.000 0.865 16 T HN 0.644 nan 8.240 nan 0.000 0.421 17 K N 0.700 121.124 120.400 0.039 0.000 2.155 17 K HA 0.295 4.615 4.320 0.000 0.000 0.237 17 K C 1.347 178.049 176.600 0.171 0.000 1.040 17 K CA -0.825 55.509 56.287 0.078 0.000 0.912 17 K CB 0.622 33.148 32.500 0.042 0.000 1.137 17 K HN 0.100 nan 8.250 nan 0.000 0.498 18 K N 0.213 120.699 120.400 0.143 0.000 2.007 18 K HA -0.137 4.183 4.320 0.000 0.000 0.206 18 K C 0.321 177.036 176.600 0.192 0.000 1.047 18 K CA 1.114 57.497 56.287 0.159 0.000 0.937 18 K CB 0.093 32.629 32.500 0.058 0.000 0.718 18 K HN 0.563 nan 8.250 nan 0.000 0.438 19 Q N 1.095 120.959 119.800 0.107 0.000 2.267 19 Q HA 0.230 4.571 4.340 0.000 0.000 0.255 19 Q C -1.393 174.646 176.000 0.065 0.000 0.923 19 Q CA -0.407 55.440 55.803 0.074 0.000 0.925 19 Q CB 1.788 30.545 28.738 0.032 0.000 1.195 19 Q HN 0.053 nan 8.270 nan 0.000 0.417 20 V N 2.758 122.705 119.914 0.054 0.000 2.732 20 V HA 0.660 4.780 4.120 0.000 0.000 0.310 20 V C -0.048 176.041 176.094 -0.007 0.000 1.053 20 V CA -0.712 61.586 62.300 -0.003 0.000 0.957 20 V CB 2.082 33.884 31.823 -0.035 0.000 1.018 20 V HN 0.813 nan 8.190 nan 0.000 0.452 21 T N 1.385 115.929 114.554 -0.017 0.000 2.900 21 T HA 0.347 4.697 4.350 0.000 0.000 0.295 21 T C 0.893 175.590 174.700 -0.005 0.000 1.044 21 T CA -0.347 61.750 62.100 -0.006 0.000 0.995 21 T CB 1.982 70.847 68.868 -0.003 0.000 1.072 21 T HN 0.323 nan 8.240 nan 0.000 0.473 22 V N 3.030 122.947 119.914 0.006 0.000 2.313 22 V HA -0.197 3.923 4.120 0.000 0.000 0.253 22 V C 2.647 178.748 176.094 0.011 0.000 1.070 22 V CA 2.718 65.026 62.300 0.014 0.000 1.057 22 V CB -0.979 30.861 31.823 0.030 0.000 0.653 22 V HN 1.068 nan 8.190 nan 0.000 0.450 23 G N -0.445 108.362 108.800 0.012 0.000 2.442 23 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 23 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 23 G C 1.167 176.064 174.900 -0.004 0.000 1.141 23 G CA 1.009 46.113 45.100 0.008 0.000 0.763 23 G HN 0.549 nan 8.290 nan 0.000 0.554 24 D N -0.096 120.294 120.400 -0.015 0.000 2.350 24 D HA -0.058 4.582 4.640 0.000 0.000 0.216 24 D C 2.418 178.696 176.300 -0.036 0.000 0.968 24 D CA 1.292 55.272 54.000 -0.033 0.000 0.894 24 D CB 0.318 41.086 40.800 -0.053 0.000 0.909 24 D HN 0.475 nan 8.370 nan 0.000 0.520 25 V N -3.849 116.052 119.914 -0.022 0.000 3.451 25 V HA 0.661 4.782 4.120 0.000 0.000 0.288 25 V C 0.296 176.388 176.094 -0.003 0.000 1.502 25 V CA -0.056 62.234 62.300 -0.017 0.000 1.026 25 V CB 0.381 32.195 31.823 -0.014 0.000 0.840 25 V HN 0.022 nan 8.190 nan 0.000 0.437 26 A N 0.311 123.133 122.820 0.003 0.000 2.547 26 A HA 0.821 5.141 4.320 0.000 0.000 0.297 26 A C -1.048 176.545 177.584 0.015 0.000 1.056 26 A CA -0.758 51.287 52.037 0.013 0.000 0.688 26 A CB 1.775 20.788 19.000 0.021 0.000 1.282 26 A HN 0.208 nan 8.150 nan 0.000 0.400 27 K N 0.872 121.282 120.400 0.017 0.000 2.205 27 K HA 0.721 5.041 4.320 0.000 0.000 0.279 27 K C -0.813 175.808 176.600 0.034 0.000 1.027 27 K CA 0.212 56.511 56.287 0.020 0.000 0.932 27 K CB 0.989 33.497 32.500 0.013 0.000 1.032 27 K HN 0.576 nan 8.250 nan 0.000 0.466 28 L N 2.152 123.397 121.223 0.037 0.000 2.354 28 L HA 0.542 4.882 4.340 0.000 0.000 0.269 28 L C -0.767 176.140 176.870 0.062 0.000 1.005 28 L CA -1.097 53.774 54.840 0.052 0.000 0.819 28 L CB 2.115 44.198 42.059 0.040 0.000 1.311 28 L HN 0.491 nan 8.230 nan 0.000 0.423 29 Q N 1.642 121.506 119.800 0.105 0.000 2.309 29 Q HA 0.628 4.968 4.340 0.000 0.000 0.273 29 Q C -1.771 174.336 176.000 0.178 0.000 1.040 29 Q CA -0.377 55.501 55.803 0.124 0.000 0.834 29 Q CB 2.379 31.181 28.738 0.107 0.000 1.345 29 Q HN 0.708 nan 8.270 nan 0.000 0.414 30 C N 3.961 123.324 119.300 0.105 0.000 3.247 30 C HA 0.440 4.900 4.460 0.000 0.000 0.375 30 C C 0.651 175.661 174.990 0.033 0.000 1.102 30 C CA -0.530 58.524 59.018 0.059 0.000 1.227 30 C CB 1.450 29.161 27.740 -0.049 0.000 1.586 30 C HN 1.121 nan 8.230 nan 0.000 0.544 31 K N 2.216 122.636 120.400 0.034 0.000 2.211 31 K HA -0.068 4.252 4.320 0.000 0.000 0.203 31 K C 0.667 177.260 176.600 -0.012 0.000 1.050 31 K CA 1.164 57.461 56.287 0.015 0.000 0.945 31 K CB -0.011 32.501 32.500 0.021 0.000 0.732 31 K HN 0.631 nan 8.250 nan 0.000 0.451 32 N N 1.023 119.701 118.700 -0.038 0.000 2.462 32 N HA 0.051 4.791 4.740 0.000 0.000 0.242 32 N C -0.350 175.124 175.510 -0.061 0.000 1.010 32 N CA 0.016 53.035 53.050 -0.053 0.000 0.939 32 N CB 1.396 39.834 38.487 -0.081 0.000 1.127 32 N HN -0.127 nan 8.380 nan 0.000 0.509 33 K N 1.992 122.371 120.400 -0.035 0.000 2.439 33 K HA 0.120 4.440 4.320 0.000 0.000 0.197 33 K C 1.018 177.603 176.600 -0.026 0.000 1.041 33 K CA 0.472 56.744 56.287 -0.026 0.000 0.970 33 K CB 0.197 32.691 32.500 -0.009 0.000 0.773 33 K HN 0.478 nan 8.250 nan 0.000 0.479 34 N N 0.347 119.028 118.700 -0.031 0.000 2.216 34 N HA -0.057 4.683 4.740 0.000 0.000 0.183 34 N C 1.585 177.087 175.510 -0.013 0.000 1.017 34 N CA 0.957 54.004 53.050 -0.005 0.000 0.861 34 N CB -0.040 38.449 38.487 0.005 0.000 0.986 34 N HN 0.159 nan 8.380 nan 0.000 0.428 35 I N 0.790 121.271 120.570 -0.149 0.000 2.113 35 I HA -0.254 3.916 4.170 0.000 0.000 0.238 35 I C 2.076 178.093 176.117 -0.166 0.000 1.070 35 I CA 1.150 62.209 61.300 -0.403 0.000 1.332 35 I CB -0.653 36.972 38.000 -0.624 0.000 1.044 35 I HN 0.069 nan 8.210 nan 0.000 0.402 36 T N 0.915 115.407 114.554 -0.104 0.000 2.653 36 T HA -0.206 4.144 4.350 0.000 0.000 0.268 36 T C 1.742 176.462 174.700 0.032 0.000 1.035 36 T CA 1.753 63.841 62.100 -0.020 0.000 1.154 36 T CB -0.366 68.494 68.868 -0.012 0.000 0.862 36 T HN 0.300 nan 8.240 nan 0.000 0.441 37 N N 0.402 119.122 118.700 0.034 0.000 2.142 37 N HA -0.016 4.724 4.740 0.000 0.000 0.186 37 N C 2.050 177.614 175.510 0.090 0.000 1.023 37 N CA 0.862 53.944 53.050 0.053 0.000 0.852 37 N CB -0.272 38.238 38.487 0.038 0.000 0.998 37 N HN 0.355 nan 8.380 nan 0.000 0.424 38 R N 0.650 121.242 120.500 0.153 0.000 2.088 38 R HA -0.089 4.251 4.340 0.000 0.000 0.232 38 R C 2.193 178.612 176.300 0.198 0.000 1.136 38 R CA 1.230 57.456 56.100 0.211 0.000 0.926 38 R CB -0.627 29.917 30.300 0.407 0.000 0.837 38 R HN 0.082 nan 8.270 nan 0.000 0.429 39 L N 1.580 122.989 121.223 0.310 0.000 2.079 39 L HA -0.181 4.159 4.340 0.000 0.000 0.210 39 L C 2.090 179.026 176.870 0.109 0.000 1.081 39 L CA 1.842 56.816 54.840 0.224 0.000 0.752 39 L CB -0.433 41.794 42.059 0.280 0.000 0.896 39 L HN 0.157 nan 8.230 nan 0.000 0.433 40 K N -0.758 119.695 120.400 0.088 0.000 2.044 40 K HA -0.106 4.214 4.320 0.000 0.000 0.210 40 K C 0.906 177.528 176.600 0.037 0.000 1.049 40 K CA 1.329 57.647 56.287 0.051 0.000 0.927 40 K CB -0.070 32.455 32.500 0.041 0.000 0.713 40 K HN 0.444 nan 8.250 nan 0.000 0.443 44 L N 1.620 122.838 121.223 -0.008 0.000 2.666 44 L HA 0.406 4.747 4.340 0.000 0.000 0.184 44 L C -0.748 176.112 176.870 -0.017 0.000 1.092 44 L CA 0.546 55.381 54.840 -0.008 0.000 0.857 44 L CB 0.632 42.688 42.059 -0.004 0.000 1.281 44 L HN 0.517 nan 8.230 nan 0.000 0.489 45 L N 0.754 121.963 121.223 -0.024 0.000 2.323 45 L HA 0.535 4.875 4.340 0.000 0.000 0.265 45 L C -1.013 175.828 176.870 -0.048 0.000 1.012 45 L CA -0.348 54.455 54.840 -0.061 0.000 0.820 45 L CB 1.790 43.802 42.059 -0.080 0.000 1.334 45 L HN 0.476 nan 8.230 nan 0.000 0.427 46 E N -0.026 120.087 120.200 -0.145 0.000 2.340 46 E HA 0.283 4.633 4.350 0.000 0.000 0.273 46 E C -1.552 174.861 176.600 -0.311 0.000 0.891 46 E CA -0.747 55.570 56.400 -0.138 0.000 0.757 46 E CB 2.264 31.910 29.700 -0.091 0.000 1.231 46 E HN 0.317 nan 8.360 nan 0.000 0.439 47 D N 2.378 122.597 120.400 -0.301 0.000 2.468 47 D HA 0.158 4.798 4.640 0.000 0.000 0.218 47 D C -0.486 175.680 176.300 -0.223 0.000 1.155 47 D CA 0.082 53.786 54.000 -0.493 0.000 0.924 47 D CB 0.531 40.996 40.800 -0.558 0.000 1.029 47 D HN 0.410 nan 8.370 nan 0.000 0.515 52 K N 0.105 120.465 120.400 -0.066 0.000 2.281 52 K HA 0.768 5.088 4.320 0.000 0.000 0.242 52 K C -0.684 175.854 176.600 -0.103 0.000 0.971 52 K CA -0.833 55.415 56.287 -0.065 0.000 0.834 52 K CB 2.173 34.633 32.500 -0.068 0.000 1.181 52 K HN 0.336 nan 8.250 nan 0.000 0.435 53 K N 1.912 122.294 120.400 -0.029 0.000 2.758 53 K HA 0.245 4.565 4.320 0.000 0.000 0.208 53 K C -0.619 176.090 176.600 0.181 0.000 1.091 53 K CA -0.409 55.934 56.287 0.092 0.000 1.059 53 K CB 0.761 33.378 32.500 0.194 0.000 0.801 53 K HN 0.349 nan 8.250 nan 0.000 0.470 54 R N 0.849 121.334 120.500 -0.025 0.000 2.393 54 R HA 0.394 4.734 4.340 0.000 0.000 0.310 54 R C -1.021 175.205 176.300 -0.124 0.000 0.968 54 R CA -0.528 55.593 56.100 0.035 0.000 0.867 54 R CB 0.896 31.198 30.300 0.004 0.000 1.124 54 R HN 0.065 nan 8.270 nan 0.000 0.450 55 Y N 1.510 121.883 120.300 0.121 0.000 2.562 55 Y HA 0.514 5.064 4.550 0.000 0.000 0.343 55 Y C -0.347 175.593 175.900 0.066 0.000 1.025 55 Y CA -1.204 56.957 58.100 0.102 0.000 1.082 55 Y CB 1.867 40.422 38.460 0.157 0.000 1.264 55 Y HN 0.404 nan 8.280 nan 0.000 0.478 56 I N 2.129 122.830 120.570 0.218 0.000 2.436 56 I HA 0.604 4.774 4.170 0.000 0.000 0.289 56 I C -1.453 174.735 176.117 0.118 0.000 1.010 56 I CA -0.634 60.743 61.300 0.129 0.000 1.098 56 I CB 1.199 39.244 38.000 0.076 0.000 1.266 56 I HN 0.335 nan 8.210 nan 0.000 0.434 57 V N 5.626 125.591 119.914 0.085 0.000 2.459 57 V HA 0.574 4.694 4.120 0.000 0.000 0.295 57 V C 0.115 176.237 176.094 0.045 0.000 1.029 57 V CA -0.713 61.624 62.300 0.062 0.000 0.874 57 V CB 1.266 33.117 31.823 0.046 0.000 0.985 57 V HN 0.747 nan 8.190 nan 0.000 0.438 58 S N 3.443 119.167 115.700 0.040 0.000 2.585 58 S HA 0.601 5.071 4.470 0.000 0.000 0.277 58 S C -0.056 174.560 174.600 0.028 0.000 1.241 58 S CA -0.438 57.781 58.200 0.031 0.000 1.041 58 S CB 1.006 64.224 63.200 0.029 0.000 0.987 58 S HN 0.626 nan 8.310 nan 0.000 0.512 62 I N 1.801 122.384 120.570 0.022 0.000 2.315 62 I HA -0.187 3.983 4.170 0.000 0.000 0.248 62 I C 2.070 178.208 176.117 0.035 0.000 1.117 62 I CA 1.301 62.618 61.300 0.028 0.000 1.404 62 I CB -0.145 37.874 38.000 0.033 0.000 1.071 62 I HN 0.200 nan 8.210 nan 0.000 0.419 63 I N 0.205 120.793 120.570 0.030 0.000 2.353 63 I HA -0.176 3.994 4.170 0.000 0.000 0.248 63 I C 1.697 177.831 176.117 0.028 0.000 1.119 63 I CA 0.604 61.923 61.300 0.032 0.000 1.417 63 I CB -0.242 37.771 38.000 0.022 0.000 1.078 63 I HN 0.279 nan 8.210 nan 0.000 0.421 67 D N 0.657 121.100 120.400 0.073 0.000 2.123 67 D HA -0.150 4.490 4.640 0.000 0.000 0.196 67 D C 1.916 178.217 176.300 0.001 0.000 0.992 67 D CA 1.772 55.802 54.000 0.051 0.000 0.833 67 D CB -0.112 40.705 40.800 0.028 0.000 0.954 67 D HN 0.670 nan 8.370 nan 0.000 0.455 68 Q N -0.766 119.007 119.800 -0.046 0.000 2.119 68 Q HA -0.087 4.253 4.340 0.000 0.000 0.201 68 Q C 2.060 177.981 176.000 -0.132 0.000 0.972 68 Q CA 1.677 57.436 55.803 -0.074 0.000 0.847 68 Q CB 0.110 28.801 28.738 -0.078 0.000 0.903 68 Q HN 0.388 nan 8.270 nan 0.000 0.433 69 T N -2.543 111.852 114.554 -0.266 0.000 3.015 69 T HA 0.125 4.475 4.350 0.000 0.000 0.250 69 T C 0.206 174.633 174.700 -0.455 0.000 1.057 69 T CA -0.184 61.651 62.100 -0.442 0.000 1.066 69 T CB 0.176 68.611 68.868 -0.723 0.000 0.959 69 T HN -0.097 nan 8.240 nan 0.000 0.488 70 F N 1.673 121.617 119.950 -0.010 0.000 2.458 70 F HA 0.683 5.210 4.527 0.000 0.000 0.330 70 F C 0.361 176.153 175.800 -0.012 0.000 1.082 70 F CA -1.497 56.496 58.000 -0.011 0.000 0.995 70 F CB 1.676 40.667 39.000 -0.015 0.000 1.170 70 F HN 0.019 nan 8.300 nan 0.000 0.478 71 Q N 0.987 120.904 119.800 0.195 0.000 2.222 71 Q HA 0.299 4.639 4.340 0.000 0.000 0.252 71 Q C 0.149 176.198 176.000 0.082 0.000 0.926 71 Q CA -0.282 55.583 55.803 0.103 0.000 0.899 71 Q CB 0.768 29.544 28.738 0.064 0.000 1.250 71 Q HN 0.671 nan 8.270 nan 0.000 0.441 72 N N 0.879 119.607 118.700 0.047 0.000 2.776 72 N HA -0.154 4.586 4.740 0.000 0.000 0.250 72 N C -1.900 173.606 175.510 -0.007 0.000 1.112 72 N CA 0.570 53.630 53.050 0.016 0.000 0.733 72 N CB -0.879 37.613 38.487 0.008 0.000 1.097 72 N HN 0.243 nan 8.380 nan 0.000 0.558 73 V N 0.864 120.783 119.914 0.008 0.000 2.347 73 V HA 0.338 4.458 4.120 0.000 0.000 0.280 73 V C 0.086 176.154 176.094 -0.044 0.000 1.021 73 V CA -0.880 61.394 62.300 -0.044 0.000 0.847 73 V CB 1.745 33.530 31.823 -0.063 0.000 0.990 73 V HN 0.058 nan 8.190 nan 0.000 0.444 74 D N 4.978 125.326 120.400 -0.085 0.000 2.198 74 D HA 0.494 5.134 4.640 0.000 0.000 0.245 74 D C -0.316 175.899 176.300 -0.142 0.000 1.079 74 D CA -0.042 53.904 54.000 -0.092 0.000 0.854 74 D CB 2.332 43.078 40.800 -0.091 0.000 1.148 74 D HN 0.336 nan 8.370 nan 0.000 0.456 75 I N 2.458 122.964 120.570 -0.108 0.000 2.354 75 I HA 0.126 4.297 4.170 0.000 0.000 0.292 75 I C 0.092 176.138 176.117 -0.117 0.000 0.989 75 I CA -0.772 60.455 61.300 -0.121 0.000 1.188 75 I CB 1.464 39.434 38.000 -0.049 0.000 1.342 75 I HN -0.014 nan 8.210 nan 0.000 0.457 76 Q N 5.588 125.289 119.800 -0.166 0.000 2.293 76 Q HA 0.307 4.647 4.340 0.000 0.000 0.261 76 Q C -0.718 175.294 176.000 0.021 0.000 0.960 76 Q CA -0.405 55.364 55.803 -0.058 0.000 0.882 76 Q CB 2.535 31.269 28.738 -0.007 0.000 1.275 76 Q HN 0.549 nan 8.270 nan 0.000 0.445 77 N N 4.110 122.832 118.700 0.036 0.000 2.485 77 N HA 0.122 4.862 4.740 0.000 0.000 0.243 77 N C 0.344 175.891 175.510 0.062 0.000 0.987 77 N CA -0.189 52.889 53.050 0.047 0.000 0.940 77 N CB 0.703 39.208 38.487 0.030 0.000 1.122 77 N HN 0.451 nan 8.380 nan 0.000 0.509 78 I N 2.093 122.710 120.570 0.078 0.000 2.703 78 I HA 0.081 4.251 4.170 0.000 0.000 0.259 78 I C 1.668 177.809 176.117 0.040 0.000 1.151 78 I CA 0.675 62.015 61.300 0.067 0.000 1.470 78 I CB -1.014 37.031 38.000 0.075 0.000 1.112 78 I HN 0.452 nan 8.210 nan 0.000 0.437 79 G N 0.574 109.396 108.800 0.037 0.000 2.945 79 G HA2 0.234 4.194 3.960 0.000 0.000 0.156 79 G HA3 0.234 4.194 3.960 0.000 0.000 0.156 79 G C 0.021 174.934 174.900 0.022 0.000 1.375 79 G CA -0.236 44.879 45.100 0.025 0.000 1.039 79 G HN 0.049 nan 8.290 nan 0.000 0.586 80 E N -0.033 120.178 120.200 0.019 0.000 2.392 80 E HA 0.172 4.522 4.350 0.000 0.000 0.256 80 E C 1.233 177.845 176.600 0.020 0.000 1.145 80 E CA 0.464 56.874 56.400 0.017 0.000 0.929 80 E CB 1.122 30.831 29.700 0.015 0.000 0.998 80 E HN 0.535 nan 8.360 nan 0.000 0.442 81 T N -2.376 112.189 114.554 0.019 0.000 3.022 81 T HA 0.115 4.465 4.350 0.000 0.000 0.250 81 T C 0.264 174.977 174.700 0.021 0.000 1.060 81 T CA -0.053 62.059 62.100 0.020 0.000 1.013 81 T CB 0.478 69.356 68.868 0.018 0.000 0.982 81 T HN 0.161 nan 8.240 nan 0.000 0.508 82 E N 0.194 120.407 120.200 0.021 0.000 2.314 82 E HA 0.510 4.860 4.350 0.000 0.000 0.272 82 E C -1.610 175.005 176.600 0.025 0.000 0.884 82 E CA -0.659 55.756 56.400 0.025 0.000 0.753 82 E CB 2.064 31.778 29.700 0.024 0.000 1.213 82 E HN 0.208 nan 8.360 nan 0.000 0.432 83 C N 2.509 121.826 119.300 0.030 0.000 2.441 83 C HA 0.543 5.003 4.460 0.000 0.000 0.318 83 C C -0.484 174.529 174.990 0.039 0.000 1.222 83 C CA -0.382 58.651 59.018 0.026 0.000 1.474 83 C CB 0.436 28.188 27.740 0.020 0.000 2.125 83 C HN 0.485 nan 8.230 nan 0.000 0.479 84 V N 7.118 127.053 119.914 0.034 0.000 2.385 84 V HA 0.361 4.481 4.120 0.000 0.000 0.269 84 V C 0.160 176.280 176.094 0.044 0.000 1.043 84 V CA -0.143 62.186 62.300 0.049 0.000 0.906 84 V CB 1.151 32.997 31.823 0.038 0.000 0.995 84 V HN 0.722 nan 8.190 nan 0.000 0.467 85 V N 5.137 125.100 119.914 0.081 0.000 2.435 85 V HA 0.512 4.632 4.120 0.000 0.000 0.290 85 V C -0.008 176.152 176.094 0.110 0.000 1.030 85 V CA -0.443 61.880 62.300 0.039 0.000 0.881 85 V CB 1.738 33.580 31.823 0.033 0.000 0.983 85 V HN 0.949 nan 8.190 nan 0.000 0.445 86 E N 3.719 123.915 120.200 -0.008 0.000 2.275 86 E HA 0.482 4.832 4.350 0.000 0.000 0.270 86 E C -1.788 174.793 176.600 -0.032 0.000 0.882 86 E CA -0.570 55.887 56.400 0.095 0.000 0.758 86 E CB 1.662 31.407 29.700 0.075 0.000 1.195 86 E HN 0.493 nan 8.360 nan 0.000 0.419 87 F N 3.058 123.068 119.950 0.100 0.000 2.399 87 F HA 0.532 5.059 4.527 0.000 0.000 0.334 87 F C 0.392 176.222 175.800 0.051 0.000 1.097 87 F CA -0.474 57.567 58.000 0.069 0.000 1.076 87 F CB 1.476 40.527 39.000 0.085 0.000 1.162 87 F HN 0.289 nan 8.300 nan 0.000 0.495 88 K N 0.830 121.341 120.400 0.185 0.000 2.622 88 K HA 0.373 4.693 4.320 0.000 0.000 0.273 88 K C -0.878 175.774 176.600 0.086 0.000 0.957 88 K CA -0.591 55.768 56.287 0.119 0.000 0.861 88 K CB 1.341 33.888 32.500 0.078 0.000 1.405 88 K HN 0.668 nan 8.250 nan 0.000 0.406 89 T N 0.000 114.596 114.554 0.070 0.000 3.816 89 T HA 0.000 4.350 4.350 0.000 0.000 0.228 89 T CA 0.000 62.132 62.100 0.053 0.000 1.349 89 T CB 0.000 68.899 68.868 0.051 0.000 0.612 89 T HN 0.000 nan 8.240 nan 0.000 0.658