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 1aw8_1_E DATA FIRST_RESID 26 DATA SEQUENCE CAIDQDFLDA AGILENEAID IWNVTNGKRF STYAIAAERG SRIISVNGAA DATA SEQUENCE AHCASVGDIV IIASFVTMPD EEARTWRPNV AYFEGDNEMK 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 26 C HA 0.000 nan 4.460 nan 0.000 0.325 26 C C 0.000 174.915 174.990 -0.124 0.000 1.270 26 C CA 0.000 58.940 59.018 -0.130 0.000 1.963 26 C CB 0.000 27.677 27.740 -0.105 0.000 2.134 27 A N 6.520 129.287 122.820 -0.088 0.000 2.320 27 A HA 0.800 5.121 4.320 0.001 0.000 0.287 27 A C -0.474 177.073 177.584 -0.062 0.000 1.181 27 A CA -0.120 51.874 52.037 -0.072 0.000 0.831 27 A CB 0.293 19.257 19.000 -0.060 0.000 1.102 27 A HN 0.847 nan 8.150 nan 0.000 0.513 28 I N 1.805 122.340 120.570 -0.059 0.000 2.545 28 I HA 0.195 4.365 4.170 0.001 0.000 0.292 28 I C -0.421 175.625 176.117 -0.119 0.000 1.040 28 I CA -0.937 60.334 61.300 -0.049 0.000 1.068 28 I CB 1.987 39.987 38.000 0.001 0.000 1.251 28 I HN 0.642 nan 8.210 nan 0.000 0.424 29 D N 4.574 124.809 120.400 -0.275 0.000 2.520 29 D HA -0.125 4.515 4.640 0.001 0.000 0.243 29 D C 0.970 177.064 176.300 -0.343 0.000 1.160 29 D CA 0.587 54.297 54.000 -0.484 0.000 0.877 29 D CB 1.140 41.262 40.800 -1.129 0.000 1.150 29 D HN 0.541 nan 8.370 nan 0.000 0.494 30 Q N 2.957 122.640 119.800 -0.195 0.000 2.217 30 Q HA -0.212 4.129 4.340 0.001 0.000 0.209 30 Q C 0.889 176.863 176.000 -0.044 0.000 0.988 30 Q CA 1.931 57.682 55.803 -0.087 0.000 0.878 30 Q CB 0.061 28.762 28.738 -0.062 0.000 0.909 30 Q HN 0.525 nan 8.270 nan 0.000 0.424 31 D N -1.014 119.327 120.400 -0.097 0.000 2.178 31 D HA -0.135 4.505 4.640 0.001 0.000 0.201 31 D C 1.328 177.795 176.300 0.279 0.000 0.980 31 D CA 0.848 54.878 54.000 0.050 0.000 0.842 31 D CB -0.166 40.659 40.800 0.041 0.000 0.948 31 D HN 0.293 nan 8.370 nan 0.000 0.472 32 F N 0.743 120.741 119.950 0.079 0.000 2.163 32 F HA 0.031 4.559 4.527 0.000 0.000 0.297 32 F C 2.428 178.265 175.800 0.062 0.000 1.094 32 F CA 0.152 58.227 58.000 0.124 0.000 1.290 32 F CB -1.222 37.822 39.000 0.074 0.000 1.017 32 F HN -0.047 nan 8.300 nan 0.000 0.483 33 L N -0.237 121.112 121.223 0.211 0.000 2.017 33 L HA -0.236 4.104 4.340 0.001 0.000 0.208 33 L C 2.190 179.112 176.870 0.088 0.000 1.073 33 L CA 1.441 56.345 54.840 0.107 0.000 0.745 33 L CB -0.733 41.358 42.059 0.054 0.000 0.894 33 L HN 0.026 nan 8.230 nan 0.000 0.432 34 D N 0.265 120.717 120.400 0.087 0.000 2.104 34 D HA -0.177 4.463 4.640 0.001 0.000 0.194 34 D C 2.227 178.564 176.300 0.063 0.000 0.994 34 D CA 1.605 55.644 54.000 0.064 0.000 0.830 34 D CB -0.135 40.699 40.800 0.057 0.000 0.959 34 D HN 0.316 nan 8.370 nan 0.000 0.452 35 A N 0.683 123.558 122.820 0.090 0.000 1.902 35 A HA -0.000 4.320 4.320 0.001 0.000 0.217 35 A C 2.165 179.762 177.584 0.021 0.000 1.181 35 A CA 2.084 54.154 52.037 0.054 0.000 0.623 35 A CB -0.551 18.490 19.000 0.069 0.000 0.818 35 A HN 0.240 nan 8.150 nan 0.000 0.443 36 A N -2.016 120.828 122.820 0.041 0.000 2.251 36 A HA 0.420 4.740 4.320 0.001 0.000 0.209 36 A C 1.803 179.394 177.584 0.011 0.000 1.187 36 A CA 1.163 53.202 52.037 0.003 0.000 0.823 36 A CB -0.886 18.116 19.000 0.003 0.000 0.846 36 A HN 1.885 nan 8.150 nan 0.000 0.486 37 G N -0.581 108.237 108.800 0.030 0.000 2.155 37 G HA2 -0.249 3.711 3.960 0.001 0.000 0.257 37 G HA3 -0.249 3.711 3.960 0.001 0.000 0.257 37 G C 0.132 175.057 174.900 0.041 0.000 0.983 37 G CA 0.439 45.564 45.100 0.042 0.000 0.676 37 G HN 0.510 nan 8.290 nan 0.000 0.528 38 I N 1.021 121.609 120.570 0.030 0.000 2.441 38 I HA 0.382 4.552 4.170 0.001 0.000 0.287 38 I C 1.096 177.231 176.117 0.030 0.000 1.049 38 I CA -0.578 60.735 61.300 0.022 0.000 1.381 38 I CB 0.820 38.822 38.000 0.004 0.000 1.409 38 I HN -0.014 nan 8.210 nan 0.000 0.523 39 L N 4.923 126.165 121.223 0.032 0.000 2.387 39 L HA 0.420 4.761 4.340 0.001 0.000 0.266 39 L C 0.376 177.272 176.870 0.043 0.000 1.059 39 L CA -0.754 54.107 54.840 0.035 0.000 0.801 39 L CB 0.927 43.005 42.059 0.033 0.000 1.223 39 L HN 0.581 nan 8.230 nan 0.000 0.456 40 E N 1.171 121.398 120.200 0.044 0.000 2.338 40 E HA 0.027 4.377 4.350 0.001 0.000 0.272 40 E C -0.168 176.482 176.600 0.084 0.000 1.029 40 E CA -0.102 56.335 56.400 0.063 0.000 0.872 40 E CB 0.347 30.077 29.700 0.050 0.000 1.015 40 E HN 0.647 nan 8.360 nan 0.000 0.417 41 N N 1.602 120.395 118.700 0.155 0.000 2.948 41 N HA -0.205 4.536 4.740 0.001 0.000 0.239 41 N C -0.736 174.841 175.510 0.111 0.000 0.954 41 N CA 1.169 54.312 53.050 0.155 0.000 0.941 41 N CB -1.041 37.467 38.487 0.035 0.000 1.101 41 N HN 0.731 nan 8.380 nan 0.000 0.579 42 E N 0.527 120.795 120.200 0.113 0.000 2.319 42 E HA 0.561 4.912 4.350 0.001 0.000 0.268 42 E C 0.074 176.741 176.600 0.111 0.000 1.050 42 E CA -0.264 56.184 56.400 0.080 0.000 0.878 42 E CB 0.890 30.621 29.700 0.052 0.000 1.066 42 E HN 0.259 nan 8.360 nan 0.000 0.406 43 A N 4.292 127.164 122.820 0.086 0.000 2.440 43 A HA 0.428 4.749 4.320 0.001 0.000 0.251 43 A C -0.013 177.604 177.584 0.055 0.000 1.089 43 A CA -0.198 51.894 52.037 0.091 0.000 0.779 43 A CB -0.252 18.793 19.000 0.074 0.000 1.022 43 A HN 0.571 nan 8.150 nan 0.000 0.492 44 I N -0.965 119.616 120.570 0.017 0.000 2.769 44 I HA 0.576 4.747 4.170 0.001 0.000 0.298 44 I C -1.492 174.537 176.117 -0.147 0.000 1.128 44 I CA -1.016 60.242 61.300 -0.070 0.000 1.031 44 I CB 2.526 40.455 38.000 -0.118 0.000 1.235 44 I HN 0.328 nan 8.210 nan 0.000 0.423 45 D N 5.708 125.953 120.400 -0.258 0.000 2.192 45 D HA 0.582 5.222 4.640 0.001 0.000 0.246 45 D C -0.574 175.258 176.300 -0.780 0.000 1.042 45 D CA -0.016 53.732 54.000 -0.419 0.000 0.847 45 D CB 2.962 43.570 40.800 -0.319 0.000 1.186 45 D HN 0.460 nan 8.370 nan 0.000 0.461 46 I N 2.009 122.088 120.570 -0.820 0.000 2.382 46 I HA 0.236 4.406 4.170 0.001 0.000 0.286 46 I C -0.656 175.154 176.117 -0.513 0.000 1.002 46 I CA -0.825 59.983 61.300 -0.819 0.000 1.135 46 I CB 1.475 38.840 38.000 -1.059 0.000 1.288 46 I HN 0.112 nan 8.210 nan 0.000 0.448 47 W N 5.110 126.319 121.300 -0.153 0.000 2.294 47 W HA 0.308 4.968 4.660 0.000 0.000 0.314 47 W C 0.147 176.663 176.519 -0.005 0.000 1.044 47 W CA -1.015 56.303 57.345 -0.045 0.000 1.284 47 W CB 0.577 30.033 29.460 -0.007 0.000 1.231 47 W HN 0.410 nan 8.180 nan 0.000 0.419 48 N N 2.426 121.277 118.700 0.251 0.000 2.402 48 N HA 0.087 4.827 4.740 0.001 0.000 0.252 48 N C 0.764 176.365 175.510 0.151 0.000 1.118 48 N CA 0.093 53.254 53.050 0.186 0.000 0.945 48 N CB 1.478 40.091 38.487 0.210 0.000 1.147 48 N HN 0.123 nan 8.380 nan 0.000 0.495 49 V N 3.128 123.117 119.914 0.125 0.000 2.515 49 V HA -0.167 3.953 4.120 0.001 0.000 0.250 49 V C 2.020 178.160 176.094 0.077 0.000 1.058 49 V CA 1.631 63.990 62.300 0.098 0.000 1.064 49 V CB -0.602 31.274 31.823 0.088 0.000 0.675 49 V HN 0.628 nan 8.190 nan 0.000 0.461 50 T N 1.810 116.410 114.554 0.075 0.000 2.732 50 T HA -0.118 4.232 4.350 0.001 0.000 0.261 50 T C 1.594 176.331 174.700 0.060 0.000 1.040 50 T CA 1.880 64.016 62.100 0.061 0.000 1.145 50 T CB -0.339 68.563 68.868 0.056 0.000 0.866 50 T HN 0.733 nan 8.240 nan 0.000 0.427 51 N N 0.265 119.009 118.700 0.074 0.000 2.220 51 N HA 0.254 4.995 4.740 0.001 0.000 0.195 51 N C 1.297 176.852 175.510 0.076 0.000 1.123 51 N CA 0.806 53.897 53.050 0.068 0.000 0.874 51 N CB -0.047 38.480 38.487 0.067 0.000 0.995 51 N HN 0.470 nan 8.380 nan 0.000 0.498 52 G N -0.004 108.851 108.800 0.091 0.000 2.179 52 G HA2 -0.336 3.625 3.960 0.001 0.000 0.260 52 G HA3 -0.336 3.625 3.960 0.001 0.000 0.260 52 G C -0.217 174.755 174.900 0.120 0.000 0.977 52 G CA 0.345 45.499 45.100 0.089 0.000 0.641 52 G HN 0.475 nan 8.290 nan 0.000 0.533 53 K N 0.414 120.908 120.400 0.158 0.000 2.326 53 K HA 0.527 4.847 4.320 0.001 0.000 0.275 53 K C 0.529 177.321 176.600 0.321 0.000 1.018 53 K CA 0.059 56.474 56.287 0.214 0.000 0.962 53 K CB 0.485 33.112 32.500 0.212 0.000 0.953 53 K HN 0.326 nan 8.250 nan 0.000 0.475 54 R N 2.724 123.432 120.500 0.347 0.000 2.532 54 R HA 0.423 4.763 4.340 0.001 0.000 0.297 54 R C -1.004 175.558 176.300 0.436 0.000 0.984 54 R CA -0.711 55.629 56.100 0.400 0.000 0.884 54 R CB 0.914 31.418 30.300 0.341 0.000 1.182 54 R HN 0.520 nan 8.270 nan 0.000 0.442 55 F N -1.645 118.399 119.950 0.157 0.000 2.685 55 F HA 0.732 5.259 4.527 0.001 0.000 0.315 55 F C -1.080 174.756 175.800 0.061 0.000 1.126 55 F CA -1.122 56.935 58.000 0.094 0.000 0.950 55 F CB 1.648 40.686 39.000 0.063 0.000 1.360 55 F HN 0.199 nan 8.300 nan 0.000 0.469 56 S N 0.377 116.187 115.700 0.183 0.000 2.526 56 S HA 0.798 5.268 4.470 0.001 0.000 0.293 56 S C -0.582 174.110 174.600 0.153 0.000 1.092 56 S CA -0.379 57.858 58.200 0.063 0.000 0.980 56 S CB 1.989 65.235 63.200 0.078 0.000 1.048 56 S HN 1.054 nan 8.310 nan 0.000 0.483 57 T N 0.747 115.356 114.554 0.092 0.000 2.611 57 T HA 0.661 5.011 4.350 0.001 0.000 0.269 57 T C -2.152 172.648 174.700 0.166 0.000 1.032 57 T CA -0.469 61.721 62.100 0.150 0.000 1.178 57 T CB 0.112 69.052 68.868 0.119 0.000 1.651 57 T HN 0.666 nan 8.240 nan 0.000 0.456 58 Y N -0.067 120.247 120.300 0.023 0.000 2.581 58 Y HA 0.893 5.443 4.550 0.001 0.000 0.345 58 Y C -0.535 175.365 175.900 -0.000 0.000 1.036 58 Y CA -1.455 56.648 58.100 0.005 0.000 1.042 58 Y CB 0.983 39.450 38.460 0.011 0.000 1.289 58 Y HN 0.721 nan 8.280 nan 0.000 0.471 59 A N 3.248 126.102 122.820 0.056 0.000 2.354 59 A HA 0.715 5.035 4.320 0.001 0.000 0.269 59 A C -0.759 176.837 177.584 0.019 0.000 1.109 59 A CA -0.539 51.485 52.037 -0.021 0.000 0.800 59 A CB -0.076 18.930 19.000 0.010 0.000 1.045 59 A HN 0.740 nan 8.150 nan 0.000 0.489 60 I N 1.186 121.725 120.570 -0.052 0.000 2.608 60 I HA 0.507 4.678 4.170 0.001 0.000 0.295 60 I C 0.459 176.564 176.117 -0.020 0.000 1.049 60 I CA -0.607 60.686 61.300 -0.013 0.000 1.063 60 I CB 2.158 40.123 38.000 -0.058 0.000 1.248 60 I HN 0.721 nan 8.210 nan 0.000 0.424 61 A N 4.478 127.294 122.820 -0.006 0.000 2.328 61 A HA 0.820 5.140 4.320 0.001 0.000 0.284 61 A C -0.111 177.448 177.584 -0.041 0.000 1.160 61 A CA -0.240 51.782 52.037 -0.024 0.000 0.818 61 A CB 0.701 19.693 19.000 -0.013 0.000 1.087 61 A HN 0.797 nan 8.150 nan 0.000 0.504 62 A N 1.686 124.465 122.820 -0.069 0.000 2.299 62 A HA 0.635 4.955 4.320 0.001 0.000 0.332 62 A C 0.191 177.719 177.584 -0.093 0.000 1.131 62 A CA -0.622 51.368 52.037 -0.079 0.000 0.844 62 A CB 0.334 19.276 19.000 -0.098 0.000 1.251 62 A HN 0.901 nan 8.150 nan 0.000 0.486 63 E N 0.680 120.831 120.200 -0.082 0.000 2.502 63 E HA 0.018 4.369 4.350 0.001 0.000 0.261 63 E C -0.077 176.457 176.600 -0.112 0.000 0.974 63 E CA 0.141 56.495 56.400 -0.077 0.000 0.936 63 E CB 0.342 30.006 29.700 -0.060 0.000 0.926 63 E HN 0.480 nan 8.360 nan 0.000 0.459 64 R N 2.077 122.520 120.500 -0.095 0.000 2.640 64 R HA 0.062 4.403 4.340 0.001 0.000 0.270 64 R C 1.140 177.376 176.300 -0.106 0.000 1.024 64 R CA 0.877 56.910 56.100 -0.111 0.000 1.085 64 R CB 0.312 30.573 30.300 -0.066 0.000 0.963 64 R HN 0.941 nan 8.270 nan 0.000 0.426 65 G N 0.694 109.415 108.800 -0.132 0.000 2.284 65 G HA2 -0.399 3.561 3.960 0.001 0.000 0.261 65 G HA3 -0.399 3.561 3.960 0.001 0.000 0.261 65 G C 1.023 175.870 174.900 -0.087 0.000 0.997 65 G CA 0.800 45.850 45.100 -0.082 0.000 0.621 65 G HN 0.689 nan 8.290 nan 0.000 0.534 66 S N 0.179 115.805 115.700 -0.123 0.000 2.442 66 S HA 0.015 4.485 4.470 0.001 0.000 0.236 66 S C 1.472 176.018 174.600 -0.090 0.000 1.007 66 S CA 1.427 59.570 58.200 -0.094 0.000 0.965 66 S CB -0.285 62.857 63.200 -0.097 0.000 0.773 66 S HN 1.138 nan 8.310 nan 0.000 0.504 67 R N -0.172 120.220 120.500 -0.180 0.000 3.770 67 R HA -0.088 4.252 4.340 0.001 0.000 0.305 67 R C -0.796 175.495 176.300 -0.016 0.000 1.184 67 R CA 0.708 56.765 56.100 -0.070 0.000 0.823 67 R CB -2.028 28.350 30.300 0.129 0.000 1.285 67 R HN 0.411 nan 8.270 nan 0.000 0.499 68 I N 1.763 122.265 120.570 -0.114 0.000 2.529 68 I HA 0.135 4.305 4.170 0.001 0.000 0.284 68 I C 0.793 176.891 176.117 -0.032 0.000 1.082 68 I CA 0.006 61.271 61.300 -0.060 0.000 1.406 68 I CB 0.883 38.836 38.000 -0.077 0.000 1.405 68 I HN 0.045 nan 8.210 nan 0.000 0.548 69 I N 4.993 125.557 120.570 -0.011 0.000 2.560 69 I HA 0.114 4.285 4.170 0.001 0.000 0.278 69 I C -0.095 176.011 176.117 -0.018 0.000 1.089 69 I CA -0.144 61.148 61.300 -0.013 0.000 1.086 69 I CB 1.324 39.313 38.000 -0.019 0.000 1.202 69 I HN 0.422 nan 8.210 nan 0.000 0.471 70 S N 5.422 121.106 115.700 -0.027 0.000 2.474 70 S HA 0.593 5.063 4.470 0.001 0.000 0.321 70 S C -0.448 174.140 174.600 -0.019 0.000 1.080 70 S CA -0.352 57.834 58.200 -0.023 0.000 1.106 70 S CB 1.173 64.354 63.200 -0.032 0.000 0.984 70 S HN 0.251 nan 8.310 nan 0.000 0.464 71 V N 7.201 127.116 119.914 0.001 0.000 2.320 71 V HA 0.385 4.506 4.120 0.001 0.000 0.265 71 V C -0.067 176.024 176.094 -0.006 0.000 1.048 71 V CA -0.787 61.528 62.300 0.025 0.000 0.865 71 V CB 0.250 32.119 31.823 0.077 0.000 1.043 71 V HN 0.761 nan 8.190 nan 0.000 0.474 72 N N 3.281 121.968 118.700 -0.020 0.000 2.477 72 N HA 0.731 5.471 4.740 0.001 0.000 0.284 72 N C 0.637 176.136 175.510 -0.017 0.000 1.182 72 N CA 0.556 53.590 53.050 -0.028 0.000 0.949 72 N CB 1.864 40.328 38.487 -0.037 0.000 1.204 72 N HN 0.818 nan 8.380 nan 0.000 0.526 73 G N 0.464 109.258 108.800 -0.010 0.000 2.539 73 G HA2 -0.246 3.714 3.960 0.001 0.000 0.256 73 G HA3 -0.246 3.714 3.960 0.001 0.000 0.256 73 G C 0.824 175.744 174.900 0.034 0.000 1.233 73 G CA 0.656 45.765 45.100 0.015 0.000 0.936 73 G HN 0.759 nan 8.290 nan 0.000 0.571 74 A N -0.619 122.242 122.820 0.068 0.000 2.024 74 A HA 0.266 4.586 4.320 0.001 0.000 0.220 74 A C 2.926 180.554 177.584 0.073 0.000 1.164 74 A CA 3.298 55.412 52.037 0.128 0.000 0.643 74 A CB -0.909 18.121 19.000 0.050 0.000 0.806 74 A HN 2.379 nan 8.150 nan 0.000 0.451 75 A N -0.352 122.450 122.820 -0.031 0.000 2.121 75 A HA 0.243 4.564 4.320 0.001 0.000 0.218 75 A C 2.256 179.729 177.584 -0.185 0.000 1.154 75 A CA 1.493 53.410 52.037 -0.200 0.000 0.679 75 A CB -0.716 18.286 19.000 0.003 0.000 0.795 75 A HN 1.061 nan 8.150 nan 0.000 0.458 76 A N -1.263 121.504 122.820 -0.089 0.000 2.178 76 A HA -0.145 4.175 4.320 0.001 0.000 0.218 76 A C 1.740 179.220 177.584 -0.173 0.000 1.157 76 A CA 1.158 53.120 52.037 -0.125 0.000 0.689 76 A CB -0.827 18.084 19.000 -0.149 0.000 0.787 76 A HN 0.708 nan 8.150 nan 0.000 0.465 77 H N -2.146 116.832 119.070 -0.153 0.000 2.548 77 H HA 0.030 4.586 4.556 0.001 0.000 0.268 77 H C 1.189 176.411 175.328 -0.176 0.000 0.975 77 H CA 1.063 57.030 56.048 -0.136 0.000 1.195 77 H CB 0.236 29.922 29.762 -0.126 0.000 1.397 77 H HN 0.573 nan 8.280 nan 0.000 0.572 78 C N 0.254 119.441 119.300 -0.187 0.000 3.070 78 C HA 0.620 5.080 4.460 0.001 0.000 0.280 78 C C 1.251 176.204 174.990 -0.062 0.000 1.264 78 C CA -0.128 58.732 59.018 -0.264 0.000 1.690 78 C CB -0.045 27.160 27.740 -0.891 0.000 2.049 78 C HN 0.478 nan 8.230 nan 0.000 0.636 79 A N 0.244 123.048 122.820 -0.027 0.000 2.547 79 A HA 0.736 5.056 4.320 0.001 0.000 0.297 79 A C -0.654 176.941 177.584 0.019 0.000 1.056 79 A CA -0.051 52.023 52.037 0.062 0.000 0.688 79 A CB 0.986 20.083 19.000 0.161 0.000 1.282 79 A HN 0.178 nan 8.150 nan 0.000 0.400 80 S N -0.155 115.560 115.700 0.024 0.000 2.607 80 S HA 0.606 5.077 4.470 0.001 0.000 0.303 80 S C -0.115 174.492 174.600 0.012 0.000 1.086 80 S CA -0.667 57.536 58.200 0.005 0.000 0.995 80 S CB 1.694 64.895 63.200 0.003 0.000 1.084 80 S HN 0.822 nan 8.310 nan 0.000 0.507 81 V N 2.159 122.074 119.914 0.002 0.000 2.509 81 V HA 0.384 4.504 4.120 0.001 0.000 0.297 81 V C 1.418 177.518 176.094 0.010 0.000 1.014 81 V CA 1.764 64.067 62.300 0.004 0.000 1.127 81 V CB -0.185 31.637 31.823 -0.002 0.000 0.925 81 V HN 1.322 nan 8.190 nan 0.000 0.480 82 G N 4.024 112.832 108.800 0.013 0.000 2.238 82 G HA2 -0.166 3.794 3.960 0.001 0.000 0.217 82 G HA3 -0.166 3.794 3.960 0.001 0.000 0.217 82 G C -0.086 174.827 174.900 0.022 0.000 0.996 82 G CA -0.123 44.986 45.100 0.016 0.000 0.632 82 G HN 0.647 nan 8.290 nan 0.000 0.503 83 D N 0.858 121.275 120.400 0.028 0.000 2.389 83 D HA 0.455 5.095 4.640 0.001 0.000 0.247 83 D C 0.941 177.262 176.300 0.035 0.000 1.128 83 D CA 0.142 54.166 54.000 0.039 0.000 0.884 83 D CB 0.900 41.733 40.800 0.056 0.000 1.194 83 D HN 0.364 nan 8.370 nan 0.000 0.441 84 I N 2.203 122.798 120.570 0.041 0.000 2.371 84 I HA 0.206 4.376 4.170 0.001 0.000 0.290 84 I C 0.367 176.512 176.117 0.046 0.000 1.028 84 I CA -0.595 60.726 61.300 0.035 0.000 1.345 84 I CB 0.900 38.927 38.000 0.045 0.000 1.407 84 I HN 0.084 nan 8.210 nan 0.000 0.501 85 V N 4.864 124.790 119.914 0.020 0.000 3.102 85 V HA 0.641 4.761 4.120 0.001 0.000 0.312 85 V C -0.724 175.366 176.094 -0.007 0.000 1.135 85 V CA -0.818 61.494 62.300 0.021 0.000 1.022 85 V CB 2.386 34.203 31.823 -0.011 0.000 1.056 85 V HN 0.524 nan 8.190 nan 0.000 0.436 86 I N 2.686 123.260 120.570 0.007 0.000 2.389 86 I HA 0.532 4.702 4.170 0.001 0.000 0.288 86 I C -0.764 175.209 176.117 -0.241 0.000 0.999 86 I CA -0.429 60.858 61.300 -0.021 0.000 1.129 86 I CB 1.835 39.950 38.000 0.193 0.000 1.288 86 I HN 0.511 nan 8.210 nan 0.000 0.444 87 I N 5.740 126.144 120.570 -0.276 0.000 2.378 87 I HA 0.704 4.874 4.170 0.001 0.000 0.291 87 I C 0.002 175.882 176.117 -0.395 0.000 0.992 87 I CA -0.342 60.733 61.300 -0.375 0.000 1.154 87 I CB 1.790 39.638 38.000 -0.253 0.000 1.315 87 I HN 0.613 nan 8.210 nan 0.000 0.448 88 A N 4.372 126.876 122.820 -0.528 0.000 2.498 88 A HA 0.850 5.170 4.320 0.001 0.000 0.298 88 A C -0.652 176.753 177.584 -0.298 0.000 1.075 88 A CA -0.538 51.228 52.037 -0.450 0.000 0.714 88 A CB 2.005 20.630 19.000 -0.625 0.000 1.299 88 A HN 0.667 nan 8.150 nan 0.000 0.407 89 S N 0.306 115.842 115.700 -0.274 0.000 2.542 89 S HA 0.895 5.365 4.470 0.001 0.000 0.293 89 S C -1.183 173.291 174.600 -0.211 0.000 1.089 89 S CA -0.463 57.674 58.200 -0.105 0.000 0.961 89 S CB 0.952 64.120 63.200 -0.054 0.000 1.062 89 S HN 0.558 nan 8.310 nan 0.000 0.483 90 F N 1.111 121.058 119.950 -0.006 0.000 2.546 90 F HA 0.718 5.246 4.527 0.000 0.000 0.320 90 F C 0.081 175.859 175.800 -0.036 0.000 1.076 90 F CA -0.699 57.303 58.000 0.003 0.000 0.928 90 F CB 2.453 41.465 39.000 0.021 0.000 1.189 90 F HN 0.702 nan 8.300 nan 0.000 0.465 91 V N -1.379 118.581 119.914 0.077 0.000 3.102 91 V HA 0.906 5.026 4.120 0.001 0.000 0.312 91 V C -0.529 175.508 176.094 -0.096 0.000 1.135 91 V CA -0.927 61.343 62.300 -0.051 0.000 1.022 91 V CB 1.477 33.194 31.823 -0.176 0.000 1.056 91 V HN 0.816 nan 8.190 nan 0.000 0.436 92 T N 0.939 115.429 114.554 -0.107 0.000 2.918 92 T HA 0.876 5.227 4.350 0.001 0.000 0.286 92 T C -0.450 174.158 174.700 -0.154 0.000 1.026 92 T CA -0.603 61.434 62.100 -0.106 0.000 1.031 92 T CB 1.616 70.450 68.868 -0.056 0.000 1.046 92 T HN 1.649 nan 8.240 nan 0.000 0.479 93 M N -0.465 119.051 119.600 -0.140 0.000 2.643 93 M HA 0.600 5.080 4.480 0.001 0.000 0.276 93 M C -3.265 172.989 176.300 -0.076 0.000 1.200 93 M CA -1.953 53.268 55.300 -0.132 0.000 0.863 93 M CB 0.605 33.074 32.600 -0.218 0.000 1.711 93 M HN 0.305 nan 8.290 nan 0.000 0.492 94 P HA 0.124 nan 4.420 nan 0.000 0.267 94 P C -0.266 177.026 177.300 -0.013 0.000 1.200 94 P CA 0.197 63.283 63.100 -0.023 0.000 0.772 94 P CB 0.493 32.185 31.700 -0.013 0.000 0.855 95 D N 1.758 122.157 120.400 -0.002 0.000 2.133 95 D HA -0.241 4.399 4.640 0.001 0.000 0.195 95 D C 1.491 177.804 176.300 0.023 0.000 0.997 95 D CA 1.476 55.482 54.000 0.010 0.000 0.840 95 D CB 0.118 40.925 40.800 0.011 0.000 0.947 95 D HN 0.449 nan 8.370 nan 0.000 0.452 96 E N 0.574 120.786 120.200 0.021 0.000 2.153 96 E HA -0.211 4.139 4.350 0.001 0.000 0.194 96 E C 1.802 178.429 176.600 0.045 0.000 0.988 96 E CA 1.030 57.448 56.400 0.030 0.000 0.811 96 E CB -0.551 29.163 29.700 0.024 0.000 0.746 96 E HN 0.589 nan 8.360 nan 0.000 0.466 97 E N 0.970 121.196 120.200 0.044 0.000 2.170 97 E HA 0.076 4.427 4.350 0.001 0.000 0.191 97 E C 2.115 178.784 176.600 0.115 0.000 0.981 97 E CA 0.644 57.088 56.400 0.074 0.000 0.830 97 E CB -0.054 29.674 29.700 0.047 0.000 0.775 97 E HN 0.320 nan 8.360 nan 0.000 0.470 98 A N 1.987 124.850 122.820 0.072 0.000 1.978 98 A HA -0.187 4.134 4.320 0.001 0.000 0.220 98 A C 1.994 179.670 177.584 0.154 0.000 1.170 98 A CA 1.000 53.099 52.037 0.104 0.000 0.636 98 A CB -0.323 18.702 19.000 0.041 0.000 0.810 98 A HN 0.033 nan 8.150 nan 0.000 0.448 99 R N -0.107 120.458 120.500 0.108 0.000 2.127 99 R HA -0.106 4.235 4.340 0.001 0.000 0.238 99 R C 1.517 177.879 176.300 0.104 0.000 1.134 99 R CA 1.856 58.012 56.100 0.092 0.000 0.975 99 R CB -1.206 29.132 30.300 0.064 0.000 0.865 99 R HN 0.720 nan 8.270 nan 0.000 0.447 100 T N -4.276 110.355 114.554 0.129 0.000 3.084 100 T HA 0.071 4.421 4.350 0.001 0.000 0.270 100 T C 0.382 175.165 174.700 0.139 0.000 1.008 100 T CA -0.676 61.487 62.100 0.105 0.000 0.900 100 T CB 0.006 68.920 68.868 0.077 0.000 1.084 100 T HN 0.261 nan 8.240 nan 0.000 0.538 101 W N 2.938 124.246 121.300 0.013 0.000 2.193 101 W HA 0.343 5.003 4.660 0.000 0.000 0.338 101 W C -0.850 175.673 176.519 0.007 0.000 1.310 101 W CA -0.247 57.104 57.345 0.010 0.000 1.243 101 W CB 0.444 29.913 29.460 0.015 0.000 1.165 101 W HN 0.108 nan 8.180 nan 0.000 0.566 102 R N 6.232 126.064 120.500 -1.112 0.000 2.502 102 R HA 0.318 4.658 4.340 0.001 0.000 0.300 102 R C -2.150 173.456 176.300 -1.158 0.000 0.984 102 R CA -1.617 53.980 56.100 -0.839 0.000 0.882 102 R CB 2.091 32.108 30.300 -0.472 0.000 1.180 102 R HN 0.293 nan 8.270 nan 0.000 0.444 103 P HA 0.090 nan 4.420 nan 0.000 0.274 103 P C -0.982 176.178 177.300 -0.234 0.000 1.246 103 P CA -0.551 62.382 63.100 -0.278 0.000 0.795 103 P CB 0.797 32.466 31.700 -0.052 0.000 1.006 104 N N 0.688 119.306 118.700 -0.137 0.000 2.462 104 N HA 0.244 4.985 4.740 0.001 0.000 0.242 104 N C -0.690 174.742 175.510 -0.129 0.000 1.010 104 N CA -0.230 52.747 53.050 -0.121 0.000 0.939 104 N CB 0.953 39.399 38.487 -0.069 0.000 1.127 104 N HN 0.136 nan 8.380 nan 0.000 0.509 105 V N 1.206 121.019 119.914 -0.168 0.000 2.435 105 V HA 0.680 4.800 4.120 0.001 0.000 0.290 105 V C 0.136 176.015 176.094 -0.357 0.000 1.030 105 V CA -0.947 61.185 62.300 -0.281 0.000 0.881 105 V CB 1.400 33.016 31.823 -0.346 0.000 0.983 105 V HN 0.640 nan 8.190 nan 0.000 0.445 106 A N 4.616 127.203 122.820 -0.387 0.000 2.318 106 A HA 0.833 5.153 4.320 0.001 0.000 0.317 106 A C -1.325 175.921 177.584 -0.563 0.000 1.159 106 A CA -0.436 51.362 52.037 -0.399 0.000 0.799 106 A CB 0.632 19.501 19.000 -0.218 0.000 1.194 106 A HN 0.699 nan 8.150 nan 0.000 0.479 107 Y N 0.906 120.954 120.300 -0.420 0.000 2.361 107 Y HA 0.671 5.222 4.550 0.001 0.000 0.332 107 Y C -0.379 175.124 175.900 -0.661 0.000 1.101 107 Y CA -0.210 57.695 58.100 -0.325 0.000 1.137 107 Y CB 1.442 39.791 38.460 -0.186 0.000 1.207 107 Y HN 0.595 nan 8.280 nan 0.000 0.463 108 F N 0.713 120.686 119.950 0.037 0.000 2.593 108 F HA 0.645 5.172 4.527 0.001 0.000 0.320 108 F C -0.666 175.134 175.800 -0.001 0.000 1.060 108 F CA -1.042 56.933 58.000 -0.043 0.000 0.940 108 F CB 2.292 41.205 39.000 -0.146 0.000 1.268 108 F HN 0.479 nan 8.300 nan 0.000 0.475 109 E N -0.542 119.765 120.200 0.179 0.000 2.445 109 E HA 0.712 5.063 4.350 0.001 0.000 0.279 109 E C 0.056 176.716 176.600 0.100 0.000 1.018 109 E CA -0.719 55.746 56.400 0.107 0.000 0.816 109 E CB 0.829 30.562 29.700 0.055 0.000 1.356 109 E HN 0.887 nan 8.360 nan 0.000 0.462 110 G N 1.088 109.930 108.800 0.070 0.000 2.596 110 G HA2 -0.350 3.611 3.960 0.001 0.000 0.295 110 G HA3 -0.350 3.611 3.960 0.001 0.000 0.295 110 G C -0.223 174.719 174.900 0.070 0.000 1.240 110 G CA 0.485 45.622 45.100 0.062 0.000 0.985 110 G HN 0.922 nan 8.290 nan 0.000 0.555 111 D N 1.775 122.219 120.400 0.074 0.000 2.631 111 D HA 0.410 5.050 4.640 0.001 0.000 0.227 111 D C 0.771 177.139 176.300 0.114 0.000 1.146 111 D CA 0.269 54.314 54.000 0.075 0.000 1.009 111 D CB -0.961 39.876 40.800 0.062 0.000 1.057 111 D HN 0.502 nan 8.370 nan 0.000 0.509 112 N N 2.208 120.979 118.700 0.118 0.000 2.738 112 N HA -0.189 4.551 4.740 0.001 0.000 0.249 112 N C -1.041 174.666 175.510 0.329 0.000 1.047 112 N CA 0.627 53.776 53.050 0.165 0.000 0.707 112 N CB -0.694 37.891 38.487 0.165 0.000 0.937 112 N HN 0.620 nan 8.380 nan 0.000 0.545 113 E N 0.221 120.582 120.200 0.267 0.000 2.130 113 E HA 0.127 4.477 4.350 0.001 0.000 0.284 113 E C 0.608 177.280 176.600 0.119 0.000 1.018 113 E CA -0.361 56.155 56.400 0.194 0.000 0.817 113 E CB 0.937 30.700 29.700 0.106 0.000 1.078 113 E HN 0.334 nan 8.360 nan 0.000 0.396 114 M N 4.764 124.376 119.600 0.020 0.000 2.220 114 M HA 0.035 4.516 4.480 0.001 0.000 0.343 114 M C 0.128 176.278 176.300 -0.250 0.000 1.470 114 M CA 0.038 55.081 55.300 -0.428 0.000 1.161 114 M CB 0.063 32.467 32.600 -0.328 0.000 1.737 114 M HN 0.279 nan 8.290 nan 0.000 0.464 115 K N 0.000 120.235 120.400 -0.275 0.000 2.780 115 K HA 0.000 4.320 4.320 0.001 0.000 0.191 115 K CA 0.000 56.204 56.287 -0.138 0.000 0.838 115 K CB 0.000 32.444 32.500 -0.094 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543