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 1lta_1_H DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.046 52.037 0.016 0.000 0.836 1 A CB 0.000 19.012 19.000 0.019 0.000 0.831 2 P HA 0.172 nan 4.420 nan 0.000 0.267 2 P C -0.210 177.097 177.300 0.012 0.000 1.200 2 P CA 0.273 63.383 63.100 0.017 0.000 0.772 2 P CB 0.639 32.356 31.700 0.029 0.000 0.855 3 Q N 0.011 119.815 119.800 0.006 0.000 2.352 3 Q HA 0.094 4.434 4.340 -0.000 0.000 0.212 3 Q C 0.624 176.624 176.000 0.000 0.000 0.888 3 Q CA 0.486 56.291 55.803 0.003 0.000 0.934 3 Q CB 0.535 29.274 28.738 0.001 0.000 1.093 3 Q HN 0.731 nan 8.270 nan 0.000 0.523 4 T N -3.630 110.924 114.554 -0.001 0.000 2.841 4 T HA 0.374 4.724 4.350 -0.000 0.000 0.296 4 T C 0.608 175.304 174.700 -0.008 0.000 1.166 4 T CA -0.814 61.282 62.100 -0.006 0.000 1.007 4 T CB 1.096 69.958 68.868 -0.010 0.000 1.253 4 T HN 0.040 nan 8.240 nan 0.000 0.511 5 I N 0.556 121.115 120.570 -0.018 0.000 2.394 5 I HA -0.120 4.050 4.170 -0.000 0.000 0.251 5 I C 2.169 178.270 176.117 -0.027 0.000 1.136 5 I CA 1.550 62.833 61.300 -0.028 0.000 1.425 5 I CB -0.206 37.768 38.000 -0.044 0.000 1.079 5 I HN 0.860 nan 8.210 nan 0.000 0.425 6 T N 0.019 114.559 114.554 -0.023 0.000 2.777 6 T HA -0.229 4.121 4.350 -0.000 0.000 0.266 6 T C 1.740 176.435 174.700 -0.009 0.000 1.040 6 T CA 1.686 63.772 62.100 -0.022 0.000 1.141 6 T CB -0.221 68.633 68.868 -0.023 0.000 0.868 6 T HN 0.472 nan 8.240 nan 0.000 0.444 7 E N 0.576 120.774 120.200 -0.003 0.000 2.072 7 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 7 E C 2.209 178.823 176.600 0.023 0.000 0.985 7 E CA 0.733 57.136 56.400 0.005 0.000 0.801 7 E CB -0.186 29.516 29.700 0.002 0.000 0.750 7 E HN 0.401 nan 8.360 nan 0.000 0.452 8 L N 0.316 121.560 121.223 0.035 0.000 2.046 8 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 8 L C 2.586 179.545 176.870 0.148 0.000 1.077 8 L CA 1.353 56.246 54.840 0.088 0.000 0.747 8 L CB -0.313 41.787 42.059 0.068 0.000 0.896 8 L HN 0.342 nan 8.230 nan 0.000 0.432 9 c N -0.627 118.012 118.600 0.065 0.000 2.422 9 c HA -0.122 4.448 4.570 -0.000 0.000 0.279 9 c C 2.931 177.094 174.090 0.122 0.000 1.305 9 c CA 1.404 57.763 56.329 0.051 0.000 1.757 9 c CB -0.880 41.604 42.510 -0.043 0.000 1.962 9 c HN 0.654 nan 8.230 nan 0.000 0.499 10 S N 0.148 115.889 115.700 0.068 0.000 2.515 10 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 10 S C 1.412 176.018 174.600 0.010 0.000 0.987 10 S CA 0.743 58.965 58.200 0.037 0.000 0.936 10 S CB -0.347 62.858 63.200 0.009 0.000 0.766 10 S HN 0.726 nan 8.310 nan 0.000 0.528 11 E N -0.270 119.918 120.200 -0.020 0.000 2.481 11 E HA 0.034 4.384 4.350 -0.000 0.000 0.195 11 E C -0.709 175.654 176.600 -0.394 0.000 1.047 11 E CA 0.390 56.661 56.400 -0.215 0.000 0.867 11 E CB 0.190 29.688 29.700 -0.337 0.000 0.858 11 E HN 0.521 nan 8.360 nan 0.000 0.513 12 Y N 0.195 120.524 120.300 0.048 0.000 2.446 12 Y HA 0.363 4.913 4.550 -0.000 0.000 0.338 12 Y C 0.546 176.508 175.900 0.104 0.000 1.055 12 Y CA -1.063 57.102 58.100 0.109 0.000 1.101 12 Y CB 1.084 39.642 38.460 0.164 0.000 1.221 12 Y HN -0.290 nan 8.280 nan 0.000 0.460 13 R N 0.903 121.567 120.500 0.273 0.000 2.531 13 R HA 0.185 4.525 4.340 -0.000 0.000 0.273 13 R C -0.160 176.316 176.300 0.294 0.000 1.070 13 R CA -0.341 55.883 56.100 0.206 0.000 1.112 13 R CB 0.162 30.548 30.300 0.144 0.000 1.049 13 R HN 0.885 nan 8.270 nan 0.000 0.508 14 N N -0.878 117.951 118.700 0.215 0.000 2.725 14 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 14 N C -0.882 174.790 175.510 0.270 0.000 1.103 14 N CA 1.220 54.410 53.050 0.233 0.000 0.707 14 N CB -0.972 37.669 38.487 0.256 0.000 1.043 14 N HN 0.737 nan 8.380 nan 0.000 0.553 15 T N -2.991 111.658 114.554 0.158 0.000 2.949 15 T HA 0.656 5.006 4.350 -0.000 0.000 0.287 15 T C -0.402 174.306 174.700 0.014 0.000 1.034 15 T CA -0.778 61.331 62.100 0.014 0.000 1.018 15 T CB 3.014 71.828 68.868 -0.090 0.000 1.135 15 T HN 0.209 nan 8.240 nan 0.000 0.532 16 Q N 0.362 120.149 119.800 -0.021 0.000 2.426 16 Q HA 0.442 4.781 4.340 -0.000 0.000 0.278 16 Q C -1.924 174.040 176.000 -0.060 0.000 1.007 16 Q CA -0.888 54.892 55.803 -0.040 0.000 0.850 16 Q CB 2.137 30.862 28.738 -0.021 0.000 1.427 16 Q HN 0.642 nan 8.270 nan 0.000 0.391 17 I N 2.693 123.197 120.570 -0.110 0.000 2.428 17 I HA 0.362 4.532 4.170 -0.000 0.000 0.296 17 I C -0.928 175.096 176.117 -0.155 0.000 0.985 17 I CA -0.293 60.955 61.300 -0.087 0.000 1.260 17 I CB 0.944 38.895 38.000 -0.081 0.000 1.389 17 I HN 0.644 nan 8.210 nan 0.000 0.484 18 Y N 2.686 122.927 120.300 -0.099 0.000 2.338 18 Y HA 0.268 4.818 4.550 -0.000 0.000 0.333 18 Y C 0.332 176.161 175.900 -0.119 0.000 0.968 18 Y CA -0.595 57.457 58.100 -0.080 0.000 1.123 18 Y CB 1.979 40.394 38.460 -0.075 0.000 1.165 18 Y HN 0.394 nan 8.280 nan 0.000 0.452 19 T N 5.413 119.990 114.554 0.039 0.000 2.729 19 T HA 0.253 4.603 4.350 -0.000 0.000 0.296 19 T C 1.060 175.740 174.700 -0.033 0.000 0.928 19 T CA -0.203 61.887 62.100 -0.016 0.000 1.045 19 T CB 0.516 69.368 68.868 -0.027 0.000 0.902 19 T HN 0.472 nan 8.240 nan 0.000 0.500 20 I N 2.466 122.967 120.570 -0.115 0.000 2.499 20 I HA 0.107 4.277 4.170 -0.000 0.000 0.243 20 I C 1.313 177.340 176.117 -0.150 0.000 1.085 20 I CA 0.501 61.654 61.300 -0.245 0.000 1.422 20 I CB -1.164 36.541 38.000 -0.492 0.000 1.165 20 I HN 0.679 nan 8.210 nan 0.000 0.440 21 N N 2.455 121.096 118.700 -0.098 0.000 2.688 21 N HA -0.223 4.517 4.740 -0.000 0.000 0.258 21 N C -0.803 174.695 175.510 -0.020 0.000 1.016 21 N CA 0.803 53.827 53.050 -0.043 0.000 0.747 21 N CB -0.708 37.761 38.487 -0.030 0.000 0.895 21 N HN 0.556 nan 8.380 nan 0.000 0.543 22 D N -1.032 119.370 120.400 0.003 0.000 2.694 22 D HA 0.265 4.905 4.640 -0.000 0.000 0.260 22 D C -1.081 175.335 176.300 0.193 0.000 1.250 22 D CA -0.569 53.480 54.000 0.082 0.000 0.763 22 D CB 0.717 41.572 40.800 0.091 0.000 1.311 22 D HN 0.360 nan 8.370 nan 0.000 0.420 23 K N 0.994 121.509 120.400 0.191 0.000 2.126 23 K HA 0.510 4.830 4.320 -0.000 0.000 0.257 23 K C 0.170 176.943 176.600 0.290 0.000 1.007 23 K CA -0.638 55.764 56.287 0.193 0.000 0.928 23 K CB 0.916 33.458 32.500 0.069 0.000 1.013 23 K HN 0.380 nan 8.250 nan 0.000 0.473 24 I N 2.735 123.397 120.570 0.154 0.000 2.618 24 I HA -0.123 4.047 4.170 -0.000 0.000 0.284 24 I C 1.260 177.411 176.117 0.057 0.000 1.146 24 I CA -0.246 60.999 61.300 -0.091 0.000 1.425 24 I CB 0.673 38.671 38.000 -0.003 0.000 1.383 24 I HN 0.676 nan 8.210 nan 0.000 0.562 25 L N 6.168 127.380 121.223 -0.019 0.000 2.127 25 L HA 0.090 4.430 4.340 -0.000 0.000 0.203 25 L C 0.864 177.826 176.870 0.153 0.000 1.080 25 L CA 1.255 56.150 54.840 0.091 0.000 0.768 25 L CB 0.001 42.096 42.059 0.059 0.000 0.924 25 L HN 0.754 nan 8.230 nan 0.000 0.444 26 S N -2.123 113.583 115.700 0.011 0.000 2.564 26 S HA 0.454 4.924 4.470 -0.000 0.000 0.274 26 S C -1.271 173.192 174.600 -0.228 0.000 1.124 26 S CA -0.625 57.516 58.200 -0.099 0.000 0.869 26 S CB 1.262 64.405 63.200 -0.095 0.000 1.105 26 S HN 0.171 nan 8.310 nan 0.000 0.472 27 Y N 1.171 121.085 120.300 -0.644 0.000 2.350 27 Y HA 0.668 5.218 4.550 -0.000 0.000 0.338 27 Y C -0.872 174.827 175.900 -0.336 0.000 0.961 27 Y CA -0.153 57.633 58.100 -0.524 0.000 1.100 27 Y CB 2.109 40.075 38.460 -0.824 0.000 1.179 27 Y HN 0.854 nan 8.280 nan 0.000 0.454 28 T N 6.487 120.627 114.554 -0.691 0.000 2.848 28 T HA 0.295 4.645 4.350 -0.000 0.000 0.285 28 T C -1.463 172.812 174.700 -0.708 0.000 0.995 28 T CA -0.779 61.002 62.100 -0.532 0.000 0.970 28 T CB 1.306 69.999 68.868 -0.291 0.000 0.976 28 T HN 0.687 nan 8.240 nan 0.000 0.441 29 E N 1.742 121.622 120.200 -0.534 0.000 2.234 29 E HA 0.563 4.913 4.350 -0.000 0.000 0.266 29 E C -1.218 175.277 176.600 -0.175 0.000 0.877 29 E CA -0.544 55.637 56.400 -0.366 0.000 0.758 29 E CB 1.511 31.052 29.700 -0.265 0.000 1.170 29 E HN 0.542 nan 8.360 nan 0.000 0.415 30 S N 3.852 119.476 115.700 -0.125 0.000 2.513 30 S HA 0.412 4.882 4.470 -0.000 0.000 0.299 30 S C 0.155 174.726 174.600 -0.049 0.000 1.087 30 S CA -0.676 57.478 58.200 -0.077 0.000 1.012 30 S CB 0.918 64.074 63.200 -0.073 0.000 1.044 30 S HN 0.652 nan 8.310 nan 0.000 0.485 31 M N 3.209 122.789 119.600 -0.033 0.000 2.496 31 M HA 0.585 5.065 4.480 -0.000 0.000 0.330 31 M C 0.348 176.636 176.300 -0.019 0.000 1.133 31 M CA -0.658 54.629 55.300 -0.021 0.000 0.964 31 M CB 0.278 32.870 32.600 -0.013 0.000 1.401 31 M HN 0.481 nan 8.290 nan 0.000 0.520 32 A N 1.523 124.328 122.820 -0.024 0.000 2.483 32 A HA 0.580 4.900 4.320 -0.000 0.000 0.238 32 A C 0.809 178.383 177.584 -0.017 0.000 1.070 32 A CA 0.121 52.146 52.037 -0.020 0.000 0.770 32 A CB -0.169 18.817 19.000 -0.024 0.000 1.008 32 A HN 0.628 nan 8.150 nan 0.000 0.497 33 G N 0.831 109.623 108.800 -0.013 0.000 2.343 33 G HA2 0.412 4.372 3.960 -0.000 0.000 0.254 33 G HA3 0.412 4.372 3.960 -0.000 0.000 0.254 33 G C 0.530 175.424 174.900 -0.010 0.000 1.277 33 G CA 0.048 45.142 45.100 -0.010 0.000 0.909 33 G HN 0.893 nan 8.290 nan 0.000 0.502 34 K N 0.494 120.889 120.400 -0.008 0.000 3.547 34 K HA -0.142 4.178 4.320 -0.000 0.000 0.309 34 K C 0.846 177.441 176.600 -0.009 0.000 1.324 34 K CA 1.107 57.390 56.287 -0.006 0.000 0.988 34 K CB -0.797 31.699 32.500 -0.007 0.000 1.261 34 K HN 0.565 nan 8.250 nan 0.000 0.444 35 R N 1.156 121.648 120.500 -0.014 0.000 2.727 35 R HA 0.144 4.484 4.340 -0.000 0.000 0.410 35 R C -0.693 175.592 176.300 -0.026 0.000 1.101 35 R CA -0.210 55.878 56.100 -0.020 0.000 1.045 35 R CB 0.354 30.639 30.300 -0.026 0.000 1.380 35 R HN 0.186 nan 8.270 nan 0.000 0.587 36 E N 2.293 122.481 120.200 -0.019 0.000 1.944 36 E HA 0.181 4.531 4.350 -0.000 0.000 0.272 36 E C 0.564 177.149 176.600 -0.025 0.000 1.195 36 E CA 0.240 56.627 56.400 -0.022 0.000 0.926 36 E CB 0.226 29.917 29.700 -0.015 0.000 1.051 36 E HN 0.269 nan 8.360 nan 0.000 0.404 37 M N -1.052 118.523 119.600 -0.041 0.000 3.012 37 M HA 0.609 5.089 4.480 -0.000 0.000 0.272 37 M C -1.567 174.680 176.300 -0.089 0.000 1.187 37 M CA -1.150 54.123 55.300 -0.044 0.000 0.813 37 M CB 1.381 33.963 32.600 -0.031 0.000 1.626 37 M HN 0.004 nan 8.290 nan 0.000 0.507 38 V N 1.292 121.152 119.914 -0.089 0.000 2.823 38 V HA 0.734 4.854 4.120 -0.000 0.000 0.312 38 V C -1.122 174.893 176.094 -0.131 0.000 1.072 38 V CA -0.557 61.637 62.300 -0.176 0.000 0.937 38 V CB 2.387 34.141 31.823 -0.116 0.000 1.013 38 V HN 0.751 nan 8.190 nan 0.000 0.430 39 I N 5.046 125.497 120.570 -0.199 0.000 2.569 39 I HA 0.589 4.759 4.170 -0.000 0.000 0.290 39 I C -0.688 175.335 176.117 -0.157 0.000 1.088 39 I CA -0.444 60.781 61.300 -0.125 0.000 1.047 39 I CB 1.969 39.893 38.000 -0.127 0.000 1.237 39 I HN 0.589 nan 8.210 nan 0.000 0.421 40 I N 1.358 121.882 120.570 -0.075 0.000 2.740 40 I HA 0.810 4.980 4.170 -0.000 0.000 0.303 40 I C -0.693 175.328 176.117 -0.159 0.000 1.044 40 I CA -0.351 60.878 61.300 -0.119 0.000 1.064 40 I CB 2.476 40.425 38.000 -0.085 0.000 1.249 40 I HN 0.347 nan 8.210 nan 0.000 0.433 41 T N 3.363 117.753 114.554 -0.272 0.000 2.909 41 T HA 0.665 5.015 4.350 -0.000 0.000 0.299 41 T C -1.146 173.354 174.700 -0.333 0.000 1.073 41 T CA -0.250 61.725 62.100 -0.209 0.000 0.999 41 T CB 1.317 70.109 68.868 -0.125 0.000 1.098 41 T HN 0.416 nan 8.240 nan 0.000 0.477 42 F N 0.954 120.931 119.950 0.044 0.000 2.618 42 F HA 0.539 5.066 4.527 -0.000 0.000 0.332 42 F C 1.399 177.224 175.800 0.041 0.000 1.061 42 F CA -1.072 56.969 58.000 0.068 0.000 0.974 42 F CB 1.258 40.313 39.000 0.093 0.000 1.310 42 F HN 0.387 nan 8.300 nan 0.000 0.491 43 K N 0.569 121.130 120.400 0.269 0.000 2.074 43 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 43 K C 1.937 178.608 176.600 0.119 0.000 1.048 43 K CA 1.981 58.359 56.287 0.151 0.000 0.926 43 K CB -0.457 32.122 32.500 0.131 0.000 0.713 43 K HN 0.605 nan 8.250 nan 0.000 0.444 44 S N -1.535 114.246 115.700 0.136 0.000 2.584 44 S HA 0.018 4.488 4.470 -0.000 0.000 0.240 44 S C 1.484 176.129 174.600 0.075 0.000 0.975 44 S CA 0.896 59.151 58.200 0.092 0.000 0.949 44 S CB -0.342 62.908 63.200 0.082 0.000 0.761 44 S HN 0.506 nan 8.310 nan 0.000 0.536 45 G N 0.074 108.920 108.800 0.076 0.000 2.213 45 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.236 45 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.236 45 G C -0.136 174.747 174.900 -0.028 0.000 0.991 45 G CA 0.016 45.130 45.100 0.024 0.000 0.629 45 G HN 0.488 nan 8.290 nan 0.000 0.517 46 E N 1.266 121.451 120.200 -0.026 0.000 2.373 46 E HA 0.526 4.876 4.350 -0.000 0.000 0.267 46 E C -0.041 176.342 176.600 -0.361 0.000 1.032 46 E CA 0.538 56.789 56.400 -0.247 0.000 0.889 46 E CB 1.058 30.618 29.700 -0.233 0.000 0.984 46 E HN 0.250 nan 8.360 nan 0.000 0.425 47 T N 3.058 117.200 114.554 -0.687 0.000 2.886 47 T HA 0.624 4.974 4.350 -0.000 0.000 0.292 47 T C -0.818 173.419 174.700 -0.772 0.000 1.012 47 T CA -0.510 61.300 62.100 -0.484 0.000 0.982 47 T CB 0.462 69.178 68.868 -0.252 0.000 1.018 47 T HN 0.188 nan 8.240 nan 0.000 0.451 48 F N 1.330 121.272 119.950 -0.012 0.000 2.613 48 F HA 0.598 5.125 4.527 -0.000 0.000 0.314 48 F C -0.043 175.754 175.800 -0.005 0.000 1.075 48 F CA -1.111 56.889 58.000 -0.000 0.000 0.945 48 F CB 2.059 41.073 39.000 0.024 0.000 1.310 48 F HN 0.501 nan 8.300 nan 0.000 0.467 49 Q N 0.090 120.017 119.800 0.210 0.000 2.433 49 Q HA 0.830 5.170 4.340 -0.000 0.000 0.279 49 Q C -1.970 174.108 176.000 0.131 0.000 1.105 49 Q CA -1.151 54.721 55.803 0.114 0.000 0.815 49 Q CB 2.518 31.299 28.738 0.071 0.000 1.403 49 Q HN 0.426 nan 8.270 nan 0.000 0.435 50 V N 1.999 121.963 119.914 0.084 0.000 2.383 50 V HA 0.195 4.315 4.120 -0.000 0.000 0.275 50 V C 0.047 176.187 176.094 0.076 0.000 1.036 50 V CA -0.488 61.865 62.300 0.088 0.000 0.889 50 V CB 0.941 32.796 31.823 0.054 0.000 0.985 50 V HN 0.775 nan 8.190 nan 0.000 0.459 51 E N 2.437 122.704 120.200 0.113 0.000 2.408 51 E HA 0.217 4.567 4.350 -0.000 0.000 0.259 51 E C -0.396 176.248 176.600 0.072 0.000 1.110 51 E CA -0.426 56.039 56.400 0.108 0.000 0.929 51 E CB 1.196 31.003 29.700 0.178 0.000 0.971 51 E HN 0.453 nan 8.360 nan 0.000 0.438 52 V N 3.841 123.792 119.914 0.062 0.000 2.655 52 V HA 0.025 4.145 4.120 -0.000 0.000 0.300 52 V C -2.011 174.126 176.094 0.073 0.000 1.044 52 V CA -1.219 61.104 62.300 0.038 0.000 1.095 52 V CB 0.429 32.268 31.823 0.027 0.000 0.952 52 V HN 0.610 nan 8.190 nan 0.000 0.485 53 P HA 0.301 nan 4.420 nan 0.000 0.264 53 P C 0.149 177.546 177.300 0.162 0.000 1.183 53 P CA 0.577 63.707 63.100 0.049 0.000 0.763 53 P CB 0.474 32.155 31.700 -0.033 0.000 0.807 54 G N 0.265 109.246 108.800 0.301 0.000 2.682 54 G HA2 0.281 4.241 3.960 -0.000 0.000 0.303 54 G HA3 0.281 4.241 3.960 -0.000 0.000 0.303 54 G C 0.623 175.552 174.900 0.048 0.000 1.341 54 G CA -0.447 44.715 45.100 0.104 0.000 0.784 54 G HN 0.223 nan 8.290 nan 0.000 0.497 55 S N -0.312 115.375 115.700 -0.020 0.000 2.440 55 S HA -0.185 4.285 4.470 -0.000 0.000 0.240 55 S C 2.084 176.624 174.600 -0.100 0.000 1.014 55 S CA 2.151 60.325 58.200 -0.044 0.000 0.980 55 S CB -0.196 62.975 63.200 -0.048 0.000 0.775 55 S HN 0.582 nan 8.310 nan 0.000 0.499 56 Q N 0.297 119.961 119.800 -0.227 0.000 2.435 56 Q HA 0.103 4.442 4.340 -0.000 0.000 0.207 56 Q C -0.072 175.713 176.000 -0.358 0.000 0.956 56 Q CA 0.783 56.377 55.803 -0.348 0.000 0.917 56 Q CB -0.290 28.115 28.738 -0.555 0.000 0.997 56 Q HN 0.666 nan 8.270 nan 0.000 0.497 57 H N -0.376 118.651 119.070 -0.070 0.000 2.519 57 H HA 0.298 4.854 4.556 -0.000 0.000 0.316 57 H C -0.693 174.623 175.328 -0.021 0.000 1.065 57 H CA -1.095 54.924 56.048 -0.049 0.000 1.264 57 H CB 1.029 30.767 29.762 -0.039 0.000 1.413 57 H HN 0.048 nan 8.280 nan 0.000 0.465 58 I N 2.040 122.672 120.570 0.103 0.000 2.764 58 I HA -0.057 4.113 4.170 -0.000 0.000 0.294 58 I C 0.960 177.122 176.117 0.074 0.000 1.045 58 I CA -0.452 60.889 61.300 0.070 0.000 1.340 58 I CB 0.857 38.895 38.000 0.062 0.000 1.436 58 I HN 0.695 nan 8.210 nan 0.000 0.567 59 D N 2.336 122.767 120.400 0.051 0.000 2.218 59 D HA -0.156 4.484 4.640 -0.000 0.000 0.204 59 D C 1.997 178.318 176.300 0.036 0.000 0.976 59 D CA 1.677 55.700 54.000 0.039 0.000 0.853 59 D CB -0.073 40.744 40.800 0.029 0.000 0.939 59 D HN 0.705 nan 8.370 nan 0.000 0.481 60 S N 0.331 116.056 115.700 0.043 0.000 2.442 60 S HA -0.181 4.288 4.470 -0.000 0.000 0.236 60 S C 1.783 176.408 174.600 0.042 0.000 1.007 60 S CA 0.729 58.954 58.200 0.042 0.000 0.965 60 S CB -0.306 62.925 63.200 0.050 0.000 0.773 60 S HN 0.317 nan 8.310 nan 0.000 0.504 61 Q N 0.882 120.712 119.800 0.050 0.000 2.245 61 Q HA 0.075 4.415 4.340 -0.000 0.000 0.201 61 Q C 2.026 178.011 176.000 -0.025 0.000 0.955 61 Q CA 0.762 56.587 55.803 0.037 0.000 0.870 61 Q CB -0.131 28.657 28.738 0.082 0.000 0.945 61 Q HN 0.602 nan 8.270 nan 0.000 0.461 62 K N 0.990 121.373 120.400 -0.027 0.000 2.032 62 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 62 K C 1.936 178.516 176.600 -0.034 0.000 1.048 62 K CA 1.323 57.580 56.287 -0.050 0.000 0.927 62 K CB 0.046 32.533 32.500 -0.022 0.000 0.712 62 K HN 0.073 nan 8.250 nan 0.000 0.441 63 K N 0.115 120.508 120.400 -0.012 0.000 2.148 63 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 63 K C 2.201 178.798 176.600 -0.006 0.000 1.050 63 K CA 1.115 57.399 56.287 -0.006 0.000 0.942 63 K CB -0.072 32.431 32.500 0.003 0.000 0.724 63 K HN 0.126 nan 8.250 nan 0.000 0.446 64 A N 1.592 124.410 122.820 -0.003 0.000 1.969 64 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 64 A C 2.108 179.689 177.584 -0.006 0.000 1.169 64 A CA 1.001 53.040 52.037 0.004 0.000 0.635 64 A CB -0.478 18.533 19.000 0.019 0.000 0.810 64 A HN 0.144 nan 8.150 nan 0.000 0.445 65 I N -0.264 120.285 120.570 -0.035 0.000 2.226 65 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 65 I C 2.303 178.406 176.117 -0.024 0.000 1.100 65 I CA 1.162 62.431 61.300 -0.052 0.000 1.374 65 I CB -0.224 37.690 38.000 -0.143 0.000 1.057 65 I HN 0.251 nan 8.210 nan 0.000 0.413 66 E N 0.434 120.622 120.200 -0.020 0.000 2.150 66 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 66 E C 2.139 178.744 176.600 0.009 0.000 0.985 66 E CA 0.792 57.189 56.400 -0.004 0.000 0.814 66 E CB -0.315 29.382 29.700 -0.005 0.000 0.752 66 E HN 0.442 nan 8.360 nan 0.000 0.466 67 R N 0.197 120.702 120.500 0.007 0.000 2.075 67 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 67 R C 2.280 178.592 176.300 0.019 0.000 1.126 67 R CA 1.383 57.490 56.100 0.012 0.000 0.963 67 R CB -0.154 30.152 30.300 0.010 0.000 0.858 67 R HN 0.039 nan 8.270 nan 0.000 0.435 68 M N 1.195 120.807 119.600 0.020 0.000 2.159 68 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 68 M C 1.499 177.827 176.300 0.047 0.000 1.063 68 M CA 1.821 57.138 55.300 0.029 0.000 1.110 68 M CB 0.042 32.659 32.600 0.028 0.000 1.374 68 M HN 0.003 nan 8.290 nan 0.000 0.411 69 K N -0.483 119.947 120.400 0.049 0.000 2.228 69 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 69 K C 1.461 178.114 176.600 0.088 0.000 1.051 69 K CA 1.140 57.477 56.287 0.083 0.000 0.960 69 K CB -0.136 32.406 32.500 0.069 0.000 0.743 69 K HN 0.355 nan 8.250 nan 0.000 0.458 70 D N 0.275 120.706 120.400 0.052 0.000 2.117 70 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 70 D C 1.799 178.114 176.300 0.026 0.000 0.982 70 D CA 1.278 55.299 54.000 0.035 0.000 0.828 70 D CB -0.338 40.475 40.800 0.020 0.000 0.967 70 D HN 0.065 nan 8.370 nan 0.000 0.464 71 T N 1.394 115.965 114.554 0.028 0.000 2.708 71 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 71 T C 2.216 176.935 174.700 0.032 0.000 1.037 71 T CA 0.609 62.723 62.100 0.023 0.000 1.146 71 T CB -0.270 68.612 68.868 0.023 0.000 0.865 71 T HN 0.116 nan 8.240 nan 0.000 0.435 72 L N 0.425 121.686 121.223 0.063 0.000 2.083 72 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 72 L C 2.843 179.738 176.870 0.042 0.000 1.083 72 L CA 1.287 56.185 54.840 0.097 0.000 0.752 72 L CB -0.516 41.640 42.059 0.162 0.000 0.899 72 L HN 0.178 nan 8.230 nan 0.000 0.433 73 R N 0.921 121.403 120.500 -0.030 0.000 2.073 73 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 73 R C 2.325 178.521 176.300 -0.172 0.000 1.134 73 R CA 1.609 57.526 56.100 -0.304 0.000 0.952 73 R CB -0.263 29.923 30.300 -0.189 0.000 0.850 73 R HN 0.241 nan 8.270 nan 0.000 0.433 74 I N 0.189 120.714 120.570 -0.076 0.000 2.163 74 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 74 I C 2.228 178.313 176.117 -0.053 0.000 1.085 74 I CA 1.683 62.949 61.300 -0.057 0.000 1.347 74 I CB -0.410 37.572 38.000 -0.031 0.000 1.044 74 I HN 0.260 nan 8.210 nan 0.000 0.408 75 T N -0.235 114.305 114.554 -0.023 0.000 2.746 75 T HA -0.248 4.102 4.350 -0.000 0.000 0.267 75 T C 1.762 176.439 174.700 -0.038 0.000 1.039 75 T CA 1.607 63.701 62.100 -0.010 0.000 1.142 75 T CB -0.391 68.498 68.868 0.035 0.000 0.866 75 T HN 0.362 nan 8.240 nan 0.000 0.444 76 Y N 1.623 121.859 120.300 -0.107 0.000 2.114 76 Y HA -0.031 4.519 4.550 -0.000 0.000 0.284 76 Y C 1.997 177.826 175.900 -0.119 0.000 1.143 76 Y CA 1.152 59.179 58.100 -0.121 0.000 1.135 76 Y CB -0.552 37.777 38.460 -0.219 0.000 0.980 76 Y HN 0.113 nan 8.280 nan 0.000 0.499 77 L N -0.347 120.736 121.223 -0.233 0.000 2.131 77 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 77 L C 2.134 178.858 176.870 -0.244 0.000 1.092 77 L CA 1.899 56.593 54.840 -0.243 0.000 0.759 77 L CB -0.777 41.224 42.059 -0.097 0.000 0.903 77 L HN 0.420 nan 8.230 nan 0.000 0.435 78 T N -4.793 109.649 114.554 -0.187 0.000 3.086 78 T HA 0.115 4.465 4.350 -0.000 0.000 0.250 78 T C 0.588 175.202 174.700 -0.143 0.000 1.074 78 T CA -0.288 61.732 62.100 -0.134 0.000 0.988 78 T CB 0.030 68.848 68.868 -0.082 0.000 0.988 78 T HN 0.337 nan 8.240 nan 0.000 0.530 79 E N 0.934 121.010 120.200 -0.207 0.000 2.476 79 E HA -0.147 4.203 4.350 -0.000 0.000 0.251 79 E C -0.739 175.821 176.600 -0.067 0.000 1.130 79 E CA 0.398 56.707 56.400 -0.151 0.000 0.736 79 E CB -2.168 27.454 29.700 -0.131 0.000 1.298 79 E HN 0.523 nan 8.360 nan 0.000 0.400 80 T N 0.981 115.506 114.554 -0.049 0.000 2.884 80 T HA 0.132 4.482 4.350 -0.000 0.000 0.298 80 T C 0.432 175.146 174.700 0.023 0.000 0.998 80 T CA -0.178 61.914 62.100 -0.013 0.000 1.124 80 T CB 1.033 69.895 68.868 -0.010 0.000 0.931 80 T HN 0.114 nan 8.240 nan 0.000 0.531 81 K N 3.422 123.838 120.400 0.027 0.000 2.368 81 K HA 0.296 4.616 4.320 -0.000 0.000 0.282 81 K C -0.358 176.275 176.600 0.054 0.000 1.035 81 K CA -0.243 56.073 56.287 0.048 0.000 0.973 81 K CB 0.315 32.831 32.500 0.027 0.000 0.957 81 K HN 0.521 nan 8.250 nan 0.000 0.474 82 I N 3.460 124.082 120.570 0.086 0.000 2.428 82 I HA 0.034 4.204 4.170 -0.000 0.000 0.296 82 I C 0.724 176.843 176.117 0.004 0.000 0.985 82 I CA -0.259 61.078 61.300 0.063 0.000 1.260 82 I CB 1.681 39.766 38.000 0.141 0.000 1.389 82 I HN 0.810 nan 8.210 nan 0.000 0.484 83 D N 4.352 124.744 120.400 -0.014 0.000 2.355 83 D HA 0.119 4.759 4.640 -0.000 0.000 0.233 83 D C 0.055 176.322 176.300 -0.056 0.000 0.997 83 D CA 1.318 55.299 54.000 -0.032 0.000 0.920 83 D CB 0.553 41.340 40.800 -0.022 0.000 1.063 83 D HN 0.361 nan 8.370 nan 0.000 0.465 84 K N -0.395 119.971 120.400 -0.056 0.000 2.435 84 K HA 0.589 4.909 4.320 -0.000 0.000 0.251 84 K C -1.138 175.407 176.600 -0.092 0.000 0.954 84 K CA -0.723 55.523 56.287 -0.068 0.000 0.820 84 K CB 2.706 35.174 32.500 -0.053 0.000 1.292 84 K HN -0.003 nan 8.250 nan 0.000 0.436 85 L N 1.050 122.202 121.223 -0.120 0.000 2.362 85 L HA 0.508 4.848 4.340 -0.000 0.000 0.271 85 L C -0.806 175.978 176.870 -0.142 0.000 1.002 85 L CA -1.073 53.654 54.840 -0.188 0.000 0.818 85 L CB 1.966 43.785 42.059 -0.400 0.000 1.298 85 L HN 0.665 nan 8.230 nan 0.000 0.420 86 c N 4.648 123.137 118.600 -0.185 0.000 2.273 86 c HA 0.803 5.373 4.570 -0.000 0.000 0.328 86 c C -0.020 173.889 174.090 -0.302 0.000 1.275 86 c CA -0.416 55.786 56.329 -0.213 0.000 1.704 86 c CB 0.008 42.363 42.510 -0.259 0.000 2.326 86 c HN 0.614 nan 8.230 nan 0.000 0.517 87 V N 4.282 124.064 119.914 -0.219 0.000 2.962 87 V HA 0.691 4.811 4.120 -0.000 0.000 0.313 87 V C -0.815 175.207 176.094 -0.119 0.000 1.099 87 V CA -0.889 61.312 62.300 -0.164 0.000 0.971 87 V CB 1.616 33.469 31.823 0.051 0.000 1.028 87 V HN 0.911 nan 8.190 nan 0.000 0.430 88 W N 3.568 124.910 121.300 0.070 0.000 2.311 88 W HA 0.335 4.995 4.660 -0.000 0.000 0.310 88 W C 0.544 177.127 176.519 0.107 0.000 1.274 88 W CA -0.090 57.298 57.345 0.072 0.000 1.215 88 W CB 1.238 30.724 29.460 0.044 0.000 1.227 88 W HN 1.011 nan 8.180 nan 0.000 0.523 89 N N 1.358 120.244 118.700 0.310 0.000 2.235 89 N HA -0.126 4.614 4.740 -0.000 0.000 0.209 89 N C 0.115 175.733 175.510 0.180 0.000 1.122 89 N CA -0.014 53.177 53.050 0.235 0.000 0.845 89 N CB -0.497 38.107 38.487 0.196 0.000 1.004 89 N HN 0.271 nan 8.380 nan 0.000 0.499 90 N N 0.313 119.119 118.700 0.177 0.000 2.380 90 N HA 0.110 4.849 4.740 -0.000 0.000 0.255 90 N C -0.698 174.860 175.510 0.081 0.000 1.158 90 N CA -0.140 52.974 53.050 0.107 0.000 0.878 90 N CB 0.429 38.967 38.487 0.084 0.000 1.138 90 N HN -0.042 nan 8.380 nan 0.000 0.509 91 K N -0.001 120.464 120.400 0.108 0.000 2.502 91 K HA 0.427 4.747 4.320 -0.000 0.000 0.257 91 K C -1.033 175.618 176.600 0.086 0.000 0.938 91 K CA -0.338 56.000 56.287 0.085 0.000 0.819 91 K CB 2.186 34.750 32.500 0.108 0.000 1.333 91 K HN -0.026 nan 8.250 nan 0.000 0.434 92 T N 3.029 117.615 114.554 0.053 0.000 2.792 92 T HA 0.423 4.773 4.350 -0.000 0.000 0.280 92 T C -2.370 172.344 174.700 0.023 0.000 0.990 92 T CA -1.421 60.699 62.100 0.034 0.000 0.960 92 T CB 1.447 70.324 68.868 0.016 0.000 0.939 92 T HN 0.242 nan 8.240 nan 0.000 0.439 93 P HA 0.059 nan 4.420 nan 0.000 0.269 93 P C 0.067 177.419 177.300 0.087 0.000 1.211 93 P CA -0.254 62.848 63.100 0.004 0.000 0.781 93 P CB 0.302 31.982 31.700 -0.033 0.000 0.877 94 N N -0.250 118.531 118.700 0.136 0.000 2.407 94 N HA 0.088 4.828 4.740 -0.000 0.000 0.250 94 N C -0.386 175.321 175.510 0.328 0.000 1.236 94 N CA 0.113 53.325 53.050 0.270 0.000 0.879 94 N CB 0.155 38.865 38.487 0.372 0.000 1.088 94 N HN 0.350 nan 8.380 nan 0.000 0.450 95 S N 1.816 117.719 115.700 0.338 0.000 2.499 95 S HA 0.288 4.758 4.470 -0.000 0.000 0.279 95 S C 0.448 175.228 174.600 0.300 0.000 1.219 95 S CA -0.688 57.725 58.200 0.355 0.000 1.062 95 S CB 0.716 64.211 63.200 0.491 0.000 0.978 95 S HN 0.331 nan 8.310 nan 0.000 0.489 96 I N 2.861 123.536 120.570 0.175 0.000 2.581 96 I HA 0.025 4.195 4.170 -0.000 0.000 0.285 96 I C 1.260 177.358 176.117 -0.033 0.000 1.129 96 I CA -0.206 61.093 61.300 -0.001 0.000 1.397 96 I CB 0.486 38.487 38.000 0.002 0.000 1.399 96 I HN 0.856 nan 8.210 nan 0.000 0.537 97 A N 5.731 128.315 122.820 -0.393 0.000 1.924 97 A HA 0.612 4.932 4.320 -0.000 0.000 0.211 97 A C 0.953 178.336 177.584 -0.336 0.000 1.198 97 A CA 0.966 52.585 52.037 -0.696 0.000 0.657 97 A CB 0.185 18.291 19.000 -1.490 0.000 0.852 97 A HN 0.770 nan 8.150 nan 0.000 0.454 98 A N -1.380 121.280 122.820 -0.266 0.000 2.612 98 A HA 0.685 5.005 4.320 -0.000 0.000 0.293 98 A C -1.270 176.238 177.584 -0.127 0.000 1.075 98 A CA -0.276 51.665 52.037 -0.160 0.000 0.680 98 A CB 0.701 19.610 19.000 -0.152 0.000 1.279 98 A HN 0.588 nan 8.150 nan 0.000 0.411 99 I N 0.858 121.381 120.570 -0.078 0.000 2.730 99 I HA 0.689 4.859 4.170 -0.000 0.000 0.298 99 I C -0.411 175.683 176.117 -0.039 0.000 1.089 99 I CA -0.365 60.901 61.300 -0.058 0.000 1.041 99 I CB 2.331 40.314 38.000 -0.028 0.000 1.235 99 I HN 0.901 nan 8.210 nan 0.000 0.423 100 S N 6.665 122.345 115.700 -0.034 0.000 2.536 100 S HA 0.764 5.234 4.470 -0.000 0.000 0.287 100 S C -0.863 173.730 174.600 -0.013 0.000 1.101 100 S CA -0.889 57.297 58.200 -0.023 0.000 0.950 100 S CB 2.078 65.262 63.200 -0.028 0.000 1.056 100 S HN 0.603 nan 8.310 nan 0.000 0.481 101 M N 2.066 121.663 119.600 -0.006 0.000 2.464 101 M HA 0.548 5.028 4.480 -0.000 0.000 0.308 101 M C -0.751 175.547 176.300 -0.003 0.000 1.127 101 M CA -0.360 54.941 55.300 0.000 0.000 0.913 101 M CB 2.592 35.195 32.600 0.005 0.000 1.689 101 M HN 0.763 nan 8.290 nan 0.000 0.445 102 K N 2.698 123.097 120.400 -0.003 0.000 2.443 102 K HA 0.496 4.816 4.320 -0.000 0.000 0.252 102 K C -1.032 175.567 176.600 -0.003 0.000 0.933 102 K CA -0.422 55.862 56.287 -0.005 0.000 0.792 102 K CB 1.195 33.691 32.500 -0.007 0.000 1.185 102 K HN 0.906 nan 8.250 nan 0.000 0.425 103 N N 0.000 118.698 118.700 -0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667