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 1lt5_1_D 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 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 P HA 0.163 nan 4.420 nan 0.000 0.267 2 P C -0.077 177.230 177.300 0.011 0.000 1.200 2 P CA 0.221 63.329 63.100 0.014 0.000 0.772 2 P CB 0.641 32.356 31.700 0.026 0.000 0.855 3 Q N -0.213 119.590 119.800 0.005 0.000 2.352 3 Q HA 0.095 4.461 4.340 0.044 0.000 0.212 3 Q C 0.569 176.568 176.000 -0.001 0.000 0.888 3 Q CA 0.487 56.292 55.803 0.002 0.000 0.934 3 Q CB 0.509 29.246 28.738 -0.000 0.000 1.093 3 Q HN 0.711 nan 8.270 nan 0.000 0.523 4 T N -3.596 110.957 114.554 -0.002 0.000 2.864 4 T HA 0.368 4.744 4.350 0.044 0.000 0.299 4 T C 0.598 175.293 174.700 -0.009 0.000 1.166 4 T CA -0.822 61.274 62.100 -0.008 0.000 1.007 4 T CB 1.270 70.132 68.868 -0.011 0.000 1.219 4 T HN 0.064 nan 8.240 nan 0.000 0.506 5 I N 0.754 121.312 120.570 -0.019 0.000 2.361 5 I HA -0.143 4.053 4.170 0.044 0.000 0.251 5 I C 2.097 178.197 176.117 -0.028 0.000 1.133 5 I CA 1.632 62.915 61.300 -0.029 0.000 1.413 5 I CB -0.208 37.764 38.000 -0.046 0.000 1.073 5 I HN 0.860 nan 8.210 nan 0.000 0.424 6 T N 0.129 114.668 114.554 -0.025 0.000 2.777 6 T HA -0.222 4.154 4.350 0.044 0.000 0.266 6 T C 1.733 176.427 174.700 -0.009 0.000 1.040 6 T CA 1.666 63.752 62.100 -0.023 0.000 1.141 6 T CB -0.187 68.666 68.868 -0.025 0.000 0.868 6 T HN 0.492 nan 8.240 nan 0.000 0.444 7 E N 0.482 120.680 120.200 -0.004 0.000 2.072 7 E HA -0.057 4.320 4.350 0.044 0.000 0.191 7 E C 2.203 178.815 176.600 0.020 0.000 0.985 7 E CA 0.603 57.005 56.400 0.002 0.000 0.801 7 E CB -0.145 29.555 29.700 0.000 0.000 0.750 7 E HN 0.392 nan 8.360 nan 0.000 0.452 8 L N 0.355 121.598 121.223 0.034 0.000 2.017 8 L HA -0.192 4.174 4.340 0.044 0.000 0.208 8 L C 2.623 179.586 176.870 0.155 0.000 1.073 8 L CA 1.477 56.370 54.840 0.088 0.000 0.745 8 L CB -0.383 41.716 42.059 0.066 0.000 0.894 8 L HN 0.333 nan 8.230 nan 0.000 0.432 9 c N -0.658 117.984 118.600 0.070 0.000 2.413 9 c HA -0.164 4.433 4.570 0.044 0.000 0.277 9 c C 3.057 177.214 174.090 0.112 0.000 1.265 9 c CA 1.461 57.826 56.329 0.060 0.000 1.752 9 c CB -0.878 41.610 42.510 -0.037 0.000 1.998 9 c HN 0.681 nan 8.230 nan 0.000 0.489 10 S N 0.280 116.013 115.700 0.055 0.000 2.419 10 S HA -0.165 4.331 4.470 0.044 0.000 0.233 10 S C 1.469 176.071 174.600 0.003 0.000 1.016 10 S CA 1.296 59.512 58.200 0.027 0.000 0.974 10 S CB -0.442 62.759 63.200 0.002 0.000 0.786 10 S HN 0.732 nan 8.310 nan 0.000 0.492 11 E N -0.412 119.767 120.200 -0.036 0.000 2.409 11 E HA -0.059 4.318 4.350 0.044 0.000 0.198 11 E C -0.512 175.825 176.600 -0.437 0.000 1.024 11 E CA 0.610 56.867 56.400 -0.237 0.000 0.861 11 E CB 0.022 29.526 29.700 -0.327 0.000 0.788 11 E HN 0.560 nan 8.360 nan 0.000 0.521 12 Y N -0.204 120.116 120.300 0.034 0.000 2.528 12 Y HA 0.386 4.964 4.550 0.046 0.000 0.335 12 Y C 0.606 176.557 175.900 0.086 0.000 1.093 12 Y CA -1.003 57.147 58.100 0.083 0.000 1.134 12 Y CB 1.096 39.623 38.460 0.111 0.000 1.253 12 Y HN -0.306 nan 8.280 nan 0.000 0.478 13 R N 1.260 121.933 120.500 0.288 0.000 2.536 13 R HA 0.246 4.612 4.340 0.044 0.000 0.279 13 R C -0.212 176.255 176.300 0.279 0.000 1.001 13 R CA -0.398 55.827 56.100 0.208 0.000 1.027 13 R CB 0.591 30.982 30.300 0.153 0.000 1.096 13 R HN 0.869 nan 8.270 nan 0.000 0.502 14 N N -0.157 118.666 118.700 0.206 0.000 2.782 14 N HA -0.163 4.603 4.740 0.044 0.000 0.251 14 N C -0.483 175.181 175.510 0.257 0.000 1.101 14 N CA 1.674 54.862 53.050 0.230 0.000 0.764 14 N CB -1.359 37.283 38.487 0.259 0.000 1.122 14 N HN 0.792 nan 8.380 nan 0.000 0.561 15 T N -2.417 112.232 114.554 0.159 0.000 2.948 15 T HA 0.673 5.049 4.350 0.044 0.000 0.285 15 T C -0.111 174.607 174.700 0.030 0.000 1.019 15 T CA -0.681 61.431 62.100 0.020 0.000 1.013 15 T CB 3.185 71.993 68.868 -0.100 0.000 1.117 15 T HN 0.252 nan 8.240 nan 0.000 0.533 16 Q N 0.300 120.100 119.800 -0.000 0.000 2.438 16 Q HA 0.447 4.814 4.340 0.044 0.000 0.272 16 Q C -1.924 174.071 176.000 -0.008 0.000 0.994 16 Q CA -0.902 54.906 55.803 0.007 0.000 0.887 16 Q CB 1.899 30.675 28.738 0.065 0.000 1.432 16 Q HN 0.657 nan 8.270 nan 0.000 0.392 17 I N 3.175 123.701 120.570 -0.074 0.000 2.396 17 I HA 0.306 4.502 4.170 0.044 0.000 0.292 17 I C -0.880 175.144 176.117 -0.156 0.000 0.999 17 I CA -0.221 61.033 61.300 -0.077 0.000 1.310 17 I CB 0.738 38.687 38.000 -0.086 0.000 1.404 17 I HN 0.669 nan 8.210 nan 0.000 0.496 18 Y N 3.215 123.457 120.300 -0.097 0.000 2.331 18 Y HA 0.254 4.827 4.550 0.040 0.000 0.334 18 Y C 0.484 176.315 175.900 -0.115 0.000 0.960 18 Y CA -0.487 57.570 58.100 -0.073 0.000 1.130 18 Y CB 1.941 40.364 38.460 -0.061 0.000 1.164 18 Y HN 0.392 nan 8.280 nan 0.000 0.458 19 T N 5.828 120.384 114.554 0.004 0.000 2.727 19 T HA 0.252 4.628 4.350 0.044 0.000 0.298 19 T C 1.042 175.718 174.700 -0.040 0.000 0.942 19 T CA -0.121 61.959 62.100 -0.034 0.000 0.997 19 T CB 0.249 69.090 68.868 -0.045 0.000 0.917 19 T HN 0.482 nan 8.240 nan 0.000 0.487 20 I N 2.622 123.120 120.570 -0.120 0.000 2.685 20 I HA 0.100 4.297 4.170 0.044 0.000 0.251 20 I C 1.549 177.570 176.117 -0.161 0.000 1.102 20 I CA 0.563 61.717 61.300 -0.243 0.000 1.442 20 I CB -0.984 36.675 38.000 -0.568 0.000 1.194 20 I HN 0.806 nan 8.210 nan 0.000 0.448 21 N N 2.601 121.235 118.700 -0.109 0.000 2.699 21 N HA -0.226 4.540 4.740 0.044 0.000 0.256 21 N C -0.754 174.738 175.510 -0.029 0.000 0.993 21 N CA 0.549 53.568 53.050 -0.051 0.000 0.759 21 N CB -0.455 38.012 38.487 -0.033 0.000 0.906 21 N HN 0.467 nan 8.380 nan 0.000 0.541 22 D N -0.222 120.166 120.400 -0.021 0.000 2.683 22 D HA 0.220 4.886 4.640 0.044 0.000 0.246 22 D C -1.077 175.331 176.300 0.180 0.000 1.238 22 D CA -0.564 53.474 54.000 0.065 0.000 0.759 22 D CB 1.088 41.935 40.800 0.078 0.000 1.349 22 D HN 0.361 nan 8.370 nan 0.000 0.426 23 K N 1.011 121.532 120.400 0.200 0.000 2.138 23 K HA 0.528 4.874 4.320 0.044 0.000 0.251 23 K C 0.151 176.968 176.600 0.361 0.000 1.015 23 K CA -0.621 55.798 56.287 0.219 0.000 0.917 23 K CB 0.845 33.400 32.500 0.090 0.000 1.021 23 K HN 0.355 nan 8.250 nan 0.000 0.485 24 I N 2.558 123.282 120.570 0.256 0.000 2.588 24 I HA -0.082 4.114 4.170 0.044 0.000 0.283 24 I C 1.201 177.395 176.117 0.129 0.000 1.119 24 I CA -0.347 60.967 61.300 0.023 0.000 1.419 24 I CB 0.760 38.800 38.000 0.068 0.000 1.394 24 I HN 0.670 nan 8.210 nan 0.000 0.562 25 L N 5.947 127.183 121.223 0.022 0.000 2.102 25 L HA 0.070 4.436 4.340 0.044 0.000 0.202 25 L C 0.946 177.927 176.870 0.185 0.000 1.076 25 L CA 1.323 56.231 54.840 0.113 0.000 0.761 25 L CB 0.015 42.112 42.059 0.063 0.000 0.921 25 L HN 0.774 nan 8.230 nan 0.000 0.444 26 S N -2.222 113.491 115.700 0.023 0.000 2.595 26 S HA 0.491 4.988 4.470 0.044 0.000 0.281 26 S C -1.248 173.205 174.600 -0.245 0.000 1.117 26 S CA -0.602 57.544 58.200 -0.089 0.000 0.873 26 S CB 1.446 64.598 63.200 -0.081 0.000 1.108 26 S HN 0.197 nan 8.310 nan 0.000 0.477 27 Y N 0.815 120.746 120.300 -0.614 0.000 2.373 27 Y HA 0.648 5.225 4.550 0.044 0.000 0.336 27 Y C -1.110 174.585 175.900 -0.342 0.000 0.979 27 Y CA -0.190 57.588 58.100 -0.537 0.000 1.080 27 Y CB 2.158 40.093 38.460 -0.875 0.000 1.190 27 Y HN 0.866 nan 8.280 nan 0.000 0.446 28 T N 6.289 120.412 114.554 -0.718 0.000 2.848 28 T HA 0.321 4.697 4.350 0.044 0.000 0.285 28 T C -1.497 172.794 174.700 -0.682 0.000 0.995 28 T CA -0.779 61.006 62.100 -0.524 0.000 0.970 28 T CB 1.459 70.149 68.868 -0.297 0.000 0.976 28 T HN 0.688 nan 8.240 nan 0.000 0.441 29 E N 1.699 121.618 120.200 -0.468 0.000 2.234 29 E HA 0.571 4.948 4.350 0.044 0.000 0.266 29 E C -1.316 175.191 176.600 -0.155 0.000 0.877 29 E CA -0.584 55.622 56.400 -0.324 0.000 0.758 29 E CB 1.506 31.089 29.700 -0.195 0.000 1.170 29 E HN 0.534 nan 8.360 nan 0.000 0.415 30 S N 4.048 119.678 115.700 -0.117 0.000 2.521 30 S HA 0.393 4.889 4.470 0.044 0.000 0.295 30 S C 0.093 174.666 174.600 -0.045 0.000 1.098 30 S CA -0.661 57.495 58.200 -0.073 0.000 0.999 30 S CB 0.924 64.081 63.200 -0.073 0.000 1.034 30 S HN 0.669 nan 8.310 nan 0.000 0.483 31 M N 3.540 123.121 119.600 -0.031 0.000 2.412 31 M HA 0.602 5.108 4.480 0.044 0.000 0.315 31 M C 0.361 176.651 176.300 -0.017 0.000 1.092 31 M CA -0.572 54.717 55.300 -0.019 0.000 0.974 31 M CB 0.354 32.948 32.600 -0.010 0.000 1.437 31 M HN 0.481 nan 8.290 nan 0.000 0.524 32 A N 1.722 124.529 122.820 -0.022 0.000 2.477 32 A HA 0.588 4.934 4.320 0.044 0.000 0.246 32 A C 0.872 178.446 177.584 -0.016 0.000 1.078 32 A CA 0.059 52.084 52.037 -0.019 0.000 0.770 32 A CB -0.272 18.715 19.000 -0.023 0.000 1.011 32 A HN 0.621 nan 8.150 nan 0.000 0.494 33 G N 0.947 109.740 108.800 -0.012 0.000 2.265 33 G HA2 0.326 4.312 3.960 0.044 0.000 0.240 33 G HA3 0.326 4.312 3.960 0.044 0.000 0.240 33 G C 0.554 175.448 174.900 -0.010 0.000 1.270 33 G CA 0.471 45.565 45.100 -0.010 0.000 0.901 33 G HN 1.067 nan 8.290 nan 0.000 0.507 34 K N 0.125 120.520 120.400 -0.008 0.000 3.547 34 K HA -0.161 4.186 4.320 0.044 0.000 0.309 34 K C 0.889 177.483 176.600 -0.009 0.000 1.324 34 K CA 1.337 57.620 56.287 -0.007 0.000 0.988 34 K CB -0.631 31.864 32.500 -0.009 0.000 1.261 34 K HN 0.436 nan 8.250 nan 0.000 0.444 35 R N 1.104 121.595 120.500 -0.014 0.000 2.698 35 R HA 0.112 4.479 4.340 0.044 0.000 0.422 35 R C -1.039 175.246 176.300 -0.024 0.000 1.073 35 R CA -0.158 55.930 56.100 -0.019 0.000 1.054 35 R CB 0.590 30.875 30.300 -0.026 0.000 1.373 35 R HN 0.191 nan 8.270 nan 0.000 0.593 36 E N 2.380 122.569 120.200 -0.017 0.000 1.865 36 E HA 0.182 4.558 4.350 0.044 0.000 0.269 36 E C 0.599 177.186 176.600 -0.022 0.000 1.177 36 E CA 0.173 56.561 56.400 -0.019 0.000 0.932 36 E CB 0.312 30.005 29.700 -0.011 0.000 1.066 36 E HN 0.276 nan 8.360 nan 0.000 0.405 37 M N -1.230 118.346 119.600 -0.039 0.000 2.924 37 M HA 0.686 5.192 4.480 0.044 0.000 0.271 37 M C -1.316 174.930 176.300 -0.090 0.000 1.280 37 M CA -1.248 54.026 55.300 -0.043 0.000 0.813 37 M CB 1.538 34.119 32.600 -0.032 0.000 1.658 37 M HN -0.047 nan 8.290 nan 0.000 0.467 38 V N 1.520 121.377 119.914 -0.095 0.000 2.656 38 V HA 0.654 4.800 4.120 0.044 0.000 0.307 38 V C -0.958 175.045 176.094 -0.151 0.000 1.051 38 V CA -0.514 61.671 62.300 -0.191 0.000 0.893 38 V CB 2.235 33.974 31.823 -0.140 0.000 0.999 38 V HN 0.718 nan 8.190 nan 0.000 0.426 39 I N 5.754 126.185 120.570 -0.233 0.000 2.498 39 I HA 0.607 4.803 4.170 0.044 0.000 0.290 39 I C -0.599 175.403 176.117 -0.191 0.000 1.032 39 I CA -0.594 60.614 61.300 -0.153 0.000 1.073 39 I CB 1.903 39.814 38.000 -0.149 0.000 1.251 39 I HN 0.590 nan 8.210 nan 0.000 0.426 40 I N 2.445 122.953 120.570 -0.103 0.000 2.646 40 I HA 0.830 5.026 4.170 0.044 0.000 0.299 40 I C -0.296 175.695 176.117 -0.210 0.000 1.036 40 I CA -0.363 60.843 61.300 -0.157 0.000 1.074 40 I CB 2.379 40.309 38.000 -0.117 0.000 1.258 40 I HN 0.587 nan 8.210 nan 0.000 0.430 41 T N 0.726 115.086 114.554 -0.324 0.000 2.916 41 T HA 0.735 5.111 4.350 0.044 0.000 0.292 41 T C -0.975 173.443 174.700 -0.470 0.000 1.064 41 T CA -0.541 61.388 62.100 -0.285 0.000 1.011 41 T CB 1.787 70.570 68.868 -0.142 0.000 1.152 41 T HN 0.460 nan 8.240 nan 0.000 0.510 42 F N 0.240 120.222 119.950 0.054 0.000 2.579 42 F HA 0.583 5.108 4.527 -0.003 0.000 0.324 42 F C 1.613 177.442 175.800 0.049 0.000 1.058 42 F CA -1.360 56.688 58.000 0.080 0.000 0.944 42 F CB 2.128 41.196 39.000 0.114 0.000 1.245 42 F HN 0.614 nan 8.300 nan 0.000 0.477 43 K N 0.215 120.769 120.400 0.256 0.000 2.173 43 K HA -0.185 4.162 4.320 0.044 0.000 0.207 43 K C 1.969 178.643 176.600 0.123 0.000 1.046 43 K CA 1.882 58.257 56.287 0.148 0.000 0.929 43 K CB -0.169 32.407 32.500 0.127 0.000 0.720 43 K HN 0.707 nan 8.250 nan 0.000 0.453 44 S N -0.989 114.803 115.700 0.153 0.000 2.419 44 S HA -0.074 4.422 4.470 0.044 0.000 0.233 44 S C 1.592 176.242 174.600 0.083 0.000 1.016 44 S CA 1.085 59.350 58.200 0.109 0.000 0.974 44 S CB -0.091 63.178 63.200 0.116 0.000 0.786 44 S HN 0.494 nan 8.310 nan 0.000 0.492 45 G N 0.446 109.298 108.800 0.087 0.000 2.192 45 G HA2 -0.158 3.828 3.960 0.044 0.000 0.193 45 G HA3 -0.158 3.828 3.960 0.044 0.000 0.193 45 G C -0.294 174.591 174.900 -0.025 0.000 0.999 45 G CA -0.131 44.985 45.100 0.027 0.000 0.659 45 G HN 0.519 nan 8.290 nan 0.000 0.503 46 E N 1.253 121.452 120.200 -0.001 0.000 2.384 46 E HA 0.440 4.816 4.350 0.044 0.000 0.266 46 E C -0.338 176.056 176.600 -0.342 0.000 1.012 46 E CA 0.546 56.813 56.400 -0.222 0.000 0.901 46 E CB 1.089 30.721 29.700 -0.113 0.000 0.967 46 E HN 0.175 nan 8.360 nan 0.000 0.435 47 T N 3.217 117.372 114.554 -0.665 0.000 2.848 47 T HA 0.568 4.944 4.350 0.044 0.000 0.285 47 T C -0.800 173.453 174.700 -0.744 0.000 0.995 47 T CA -0.520 61.284 62.100 -0.493 0.000 0.970 47 T CB 0.325 69.034 68.868 -0.264 0.000 0.976 47 T HN 0.205 nan 8.240 nan 0.000 0.441 48 F N 1.666 121.597 119.950 -0.033 0.000 2.603 48 F HA 0.611 5.168 4.527 0.050 0.000 0.317 48 F C 0.141 175.928 175.800 -0.022 0.000 1.066 48 F CA -1.087 56.903 58.000 -0.018 0.000 0.941 48 F CB 2.039 41.049 39.000 0.017 0.000 1.291 48 F HN 0.493 nan 8.300 nan 0.000 0.472 49 Q N -0.075 119.853 119.800 0.212 0.000 2.458 49 Q HA 0.857 5.223 4.340 0.044 0.000 0.282 49 Q C -2.054 174.022 176.000 0.126 0.000 1.106 49 Q CA -1.150 54.718 55.803 0.109 0.000 0.814 49 Q CB 2.572 31.351 28.738 0.069 0.000 1.425 49 Q HN 0.419 nan 8.270 nan 0.000 0.437 50 V N 1.893 121.852 119.914 0.076 0.000 2.334 50 V HA 0.223 4.369 4.120 0.044 0.000 0.281 50 V C -0.225 175.909 176.094 0.066 0.000 1.016 50 V CA -0.588 61.761 62.300 0.082 0.000 0.832 50 V CB 1.004 32.856 31.823 0.048 0.000 0.999 50 V HN 0.768 nan 8.190 nan 0.000 0.439 51 E N 2.459 122.721 120.200 0.103 0.000 2.422 51 E HA 0.165 4.541 4.350 0.044 0.000 0.260 51 E C -0.329 176.318 176.600 0.078 0.000 1.108 51 E CA -0.299 56.161 56.400 0.100 0.000 0.943 51 E CB 0.990 30.782 29.700 0.154 0.000 0.961 51 E HN 0.457 nan 8.360 nan 0.000 0.443 52 V N 3.791 123.748 119.914 0.071 0.000 2.655 52 V HA 0.045 4.191 4.120 0.044 0.000 0.300 52 V C -2.025 174.144 176.094 0.124 0.000 1.044 52 V CA -1.251 61.082 62.300 0.054 0.000 1.095 52 V CB 0.469 32.311 31.823 0.032 0.000 0.952 52 V HN 0.598 nan 8.190 nan 0.000 0.485 53 P HA 0.308 nan 4.420 nan 0.000 0.265 53 P C 0.184 177.615 177.300 0.218 0.000 1.193 53 P CA 0.605 63.794 63.100 0.148 0.000 0.765 53 P CB 0.633 32.344 31.700 0.019 0.000 0.823 54 G N 0.424 109.433 108.800 0.348 0.000 2.870 54 G HA2 0.273 4.260 3.960 0.044 0.000 0.299 54 G HA3 0.273 4.260 3.960 0.044 0.000 0.299 54 G C 0.530 175.413 174.900 -0.029 0.000 1.324 54 G CA -0.427 44.703 45.100 0.050 0.000 0.808 54 G HN 0.218 nan 8.290 nan 0.000 0.535 55 S N 0.317 115.971 115.700 -0.076 0.000 2.507 55 S HA -0.112 4.384 4.470 0.044 0.000 0.235 55 S C 2.227 176.749 174.600 -0.131 0.000 0.988 55 S CA 1.555 59.710 58.200 -0.076 0.000 0.944 55 S CB -0.049 63.114 63.200 -0.062 0.000 0.762 55 S HN 0.659 nan 8.310 nan 0.000 0.526 56 Q N 1.119 120.760 119.800 -0.265 0.000 2.331 56 Q HA 0.015 4.381 4.340 0.044 0.000 0.203 56 Q C -0.358 175.449 176.000 -0.321 0.000 0.944 56 Q CA 0.704 56.308 55.803 -0.332 0.000 0.892 56 Q CB -0.481 27.980 28.738 -0.462 0.000 0.983 56 Q HN 0.606 nan 8.270 nan 0.000 0.482 57 H N 1.648 120.664 119.070 -0.090 0.000 2.548 57 H HA 0.393 4.976 4.556 0.045 0.000 0.331 57 H C 0.427 175.736 175.328 -0.032 0.000 1.093 57 H CA -0.578 55.429 56.048 -0.069 0.000 1.367 57 H CB 1.034 30.760 29.762 -0.059 0.000 1.455 57 H HN 0.275 nan 8.280 nan 0.000 0.519 58 I N -1.145 119.496 120.570 0.118 0.000 3.078 58 I HA 0.239 4.435 4.170 0.044 0.000 0.318 58 I C 0.684 176.840 176.117 0.066 0.000 1.016 58 I CA -0.833 60.510 61.300 0.072 0.000 1.130 58 I CB 0.916 38.956 38.000 0.067 0.000 1.397 58 I HN 0.432 nan 8.210 nan 0.000 0.570 59 D N 1.670 122.098 120.400 0.046 0.000 2.321 59 D HA -0.263 4.403 4.640 0.044 0.000 0.194 59 D C 2.246 178.565 176.300 0.032 0.000 1.013 59 D CA 2.963 56.984 54.000 0.035 0.000 0.863 59 D CB -0.361 40.456 40.800 0.030 0.000 1.011 59 D HN 0.816 nan 8.370 nan 0.000 0.457 60 S N -0.387 115.335 115.700 0.037 0.000 2.462 60 S HA -0.221 4.275 4.470 0.044 0.000 0.243 60 S C 1.765 176.383 174.600 0.030 0.000 1.003 60 S CA 1.008 59.228 58.200 0.034 0.000 0.970 60 S CB -0.377 62.849 63.200 0.043 0.000 0.762 60 S HN 0.355 nan 8.310 nan 0.000 0.510 61 Q N 0.511 120.331 119.800 0.033 0.000 2.311 61 Q HA 0.067 4.433 4.340 0.044 0.000 0.203 61 Q C 1.906 177.876 176.000 -0.051 0.000 0.954 61 Q CA 0.541 56.348 55.803 0.007 0.000 0.885 61 Q CB -0.001 28.755 28.738 0.029 0.000 0.963 61 Q HN 0.447 nan 8.270 nan 0.000 0.471 62 K N 1.391 121.769 120.400 -0.036 0.000 2.032 62 K HA -0.198 4.149 4.320 0.044 0.000 0.209 62 K C 1.958 178.534 176.600 -0.040 0.000 1.048 62 K CA 1.616 57.872 56.287 -0.051 0.000 0.927 62 K CB -0.233 32.257 32.500 -0.018 0.000 0.712 62 K HN 0.347 nan 8.250 nan 0.000 0.441 63 K N 0.333 120.723 120.400 -0.017 0.000 2.103 63 K HA 0.060 4.407 4.320 0.044 0.000 0.204 63 K C 2.203 178.797 176.600 -0.010 0.000 1.052 63 K CA 1.172 57.453 56.287 -0.010 0.000 0.945 63 K CB -0.234 32.266 32.500 0.001 0.000 0.722 63 K HN -0.008 nan 8.250 nan 0.000 0.443 64 A N 1.918 124.732 122.820 -0.010 0.000 1.969 64 A HA -0.033 4.313 4.320 0.044 0.000 0.218 64 A C 2.155 179.730 177.584 -0.015 0.000 1.169 64 A CA 1.032 53.066 52.037 -0.004 0.000 0.635 64 A CB -0.567 18.439 19.000 0.009 0.000 0.810 64 A HN 0.305 nan 8.150 nan 0.000 0.445 65 I N -0.316 120.224 120.570 -0.049 0.000 2.226 65 I HA -0.206 3.990 4.170 0.044 0.000 0.245 65 I C 2.367 178.466 176.117 -0.029 0.000 1.100 65 I CA 1.193 62.454 61.300 -0.066 0.000 1.374 65 I CB -0.261 37.645 38.000 -0.156 0.000 1.057 65 I HN 0.271 nan 8.210 nan 0.000 0.413 66 E N 0.487 120.672 120.200 -0.024 0.000 2.106 66 E HA -0.225 4.151 4.350 0.044 0.000 0.192 66 E C 2.129 178.734 176.600 0.009 0.000 0.984 66 E CA 0.901 57.298 56.400 -0.005 0.000 0.806 66 E CB -0.395 29.302 29.700 -0.005 0.000 0.750 66 E HN 0.440 nan 8.360 nan 0.000 0.458 67 R N 0.262 120.765 120.500 0.006 0.000 2.081 67 R HA -0.125 4.242 4.340 0.044 0.000 0.235 67 R C 2.320 178.632 176.300 0.019 0.000 1.131 67 R CA 1.609 57.716 56.100 0.012 0.000 0.960 67 R CB -0.196 30.109 30.300 0.008 0.000 0.856 67 R HN 0.062 nan 8.270 nan 0.000 0.436 68 M N 1.252 120.863 119.600 0.019 0.000 2.108 68 M HA -0.140 4.367 4.480 0.044 0.000 0.261 68 M C 1.668 177.998 176.300 0.050 0.000 1.066 68 M CA 1.835 57.153 55.300 0.029 0.000 1.107 68 M CB -0.009 32.608 32.600 0.027 0.000 1.356 68 M HN 0.023 nan 8.290 nan 0.000 0.406 69 K N -0.278 120.153 120.400 0.051 0.000 2.097 69 K HA -0.150 4.196 4.320 0.044 0.000 0.206 69 K C 1.624 178.282 176.600 0.096 0.000 1.049 69 K CA 1.479 57.818 56.287 0.087 0.000 0.933 69 K CB -0.326 32.215 32.500 0.069 0.000 0.717 69 K HN 0.367 nan 8.250 nan 0.000 0.442 70 D N 0.179 120.613 120.400 0.056 0.000 2.097 70 D HA -0.125 4.541 4.640 0.044 0.000 0.195 70 D C 1.874 178.191 176.300 0.029 0.000 0.989 70 D CA 1.375 55.398 54.000 0.037 0.000 0.827 70 D CB -0.460 40.353 40.800 0.022 0.000 0.966 70 D HN 0.109 nan 8.370 nan 0.000 0.456 71 T N 1.152 115.727 114.554 0.034 0.000 2.684 71 T HA -0.091 4.285 4.350 0.044 0.000 0.267 71 T C 2.213 176.939 174.700 0.045 0.000 1.036 71 T CA 0.651 62.770 62.100 0.031 0.000 1.148 71 T CB -0.351 68.534 68.868 0.030 0.000 0.863 71 T HN 0.121 nan 8.240 nan 0.000 0.436 72 L N 0.485 121.756 121.223 0.079 0.000 2.083 72 L HA -0.098 4.268 4.340 0.044 0.000 0.209 72 L C 2.853 179.758 176.870 0.058 0.000 1.083 72 L CA 1.379 56.291 54.840 0.120 0.000 0.752 72 L CB -0.523 41.652 42.059 0.194 0.000 0.899 72 L HN 0.189 nan 8.230 nan 0.000 0.433 73 R N 0.424 120.907 120.500 -0.030 0.000 2.073 73 R HA -0.200 4.166 4.340 0.044 0.000 0.234 73 R C 2.317 178.520 176.300 -0.162 0.000 1.134 73 R CA 1.667 57.564 56.100 -0.339 0.000 0.952 73 R CB -0.259 29.883 30.300 -0.264 0.000 0.850 73 R HN 0.185 nan 8.270 nan 0.000 0.433 74 I N 0.928 121.458 120.570 -0.067 0.000 2.394 74 I HA -0.171 4.025 4.170 0.044 0.000 0.251 74 I C 1.644 177.743 176.117 -0.030 0.000 1.136 74 I CA 1.656 62.929 61.300 -0.045 0.000 1.425 74 I CB -0.221 37.764 38.000 -0.026 0.000 1.079 74 I HN 0.179 nan 8.210 nan 0.000 0.425 75 T N -0.422 114.133 114.554 0.001 0.000 2.777 75 T HA -0.227 4.149 4.350 0.044 0.000 0.266 75 T C 1.724 176.430 174.700 0.010 0.000 1.040 75 T CA 1.896 64.008 62.100 0.020 0.000 1.141 75 T CB -0.555 68.350 68.868 0.062 0.000 0.868 75 T HN 0.464 nan 8.240 nan 0.000 0.444 76 Y N 1.887 122.139 120.300 -0.080 0.000 2.114 76 Y HA -0.082 4.490 4.550 0.037 0.000 0.284 76 Y C 2.022 177.865 175.900 -0.095 0.000 1.143 76 Y CA 1.184 59.228 58.100 -0.093 0.000 1.135 76 Y CB -0.627 37.725 38.460 -0.179 0.000 0.980 76 Y HN 0.098 nan 8.280 nan 0.000 0.499 77 L N -0.248 120.868 121.223 -0.178 0.000 2.127 77 L HA -0.212 4.154 4.340 0.044 0.000 0.211 77 L C 2.214 178.961 176.870 -0.206 0.000 1.089 77 L CA 1.995 56.710 54.840 -0.208 0.000 0.757 77 L CB -0.914 41.098 42.059 -0.078 0.000 0.899 77 L HN 0.445 nan 8.230 nan 0.000 0.434 78 T N -4.471 109.994 114.554 -0.149 0.000 3.107 78 T HA 0.075 4.451 4.350 0.044 0.000 0.249 78 T C 0.606 175.237 174.700 -0.114 0.000 1.096 78 T CA -0.222 61.813 62.100 -0.108 0.000 1.012 78 T CB -0.093 68.738 68.868 -0.062 0.000 0.977 78 T HN 0.378 nan 8.240 nan 0.000 0.527 79 E N 0.905 121.001 120.200 -0.173 0.000 2.440 79 E HA -0.150 4.226 4.350 0.044 0.000 0.246 79 E C -0.741 175.828 176.600 -0.052 0.000 1.165 79 E CA 0.389 56.707 56.400 -0.137 0.000 0.726 79 E CB -2.216 27.405 29.700 -0.130 0.000 1.271 79 E HN 0.507 nan 8.360 nan 0.000 0.397 80 T N 1.149 115.685 114.554 -0.030 0.000 2.851 80 T HA 0.166 4.542 4.350 0.044 0.000 0.298 80 T C 0.466 175.189 174.700 0.039 0.000 0.977 80 T CA -0.270 61.832 62.100 0.002 0.000 1.126 80 T CB 0.791 69.661 68.868 0.004 0.000 0.916 80 T HN 0.069 nan 8.240 nan 0.000 0.529 81 K N 2.970 123.392 120.400 0.036 0.000 2.350 81 K HA 0.317 4.664 4.320 0.044 0.000 0.279 81 K C -0.077 176.556 176.600 0.055 0.000 1.027 81 K CA -0.161 56.159 56.287 0.055 0.000 0.969 81 K CB 0.717 33.235 32.500 0.030 0.000 0.954 81 K HN 0.515 nan 8.250 nan 0.000 0.474 82 I N 2.334 122.952 120.570 0.079 0.000 2.385 82 I HA -0.026 4.170 4.170 0.044 0.000 0.294 82 I C 0.979 177.080 176.117 -0.026 0.000 0.988 82 I CA -0.101 61.227 61.300 0.046 0.000 1.265 82 I CB 1.478 39.544 38.000 0.111 0.000 1.388 82 I HN 0.749 nan 8.210 nan 0.000 0.480 83 D N 5.302 125.682 120.400 -0.032 0.000 2.278 83 D HA 0.083 4.749 4.640 0.044 0.000 0.228 83 D C 0.209 176.465 176.300 -0.073 0.000 1.020 83 D CA 1.451 55.423 54.000 -0.047 0.000 0.922 83 D CB 0.511 41.291 40.800 -0.033 0.000 1.051 83 D HN 0.370 nan 8.370 nan 0.000 0.452 84 K N -0.473 119.885 120.400 -0.069 0.000 2.350 84 K HA 0.627 4.973 4.320 0.044 0.000 0.241 84 K C -1.009 175.527 176.600 -0.106 0.000 0.994 84 K CA -0.801 55.437 56.287 -0.081 0.000 0.839 84 K CB 2.568 35.030 32.500 -0.064 0.000 1.244 84 K HN 0.053 nan 8.250 nan 0.000 0.443 85 L N 0.992 122.136 121.223 -0.130 0.000 2.408 85 L HA 0.437 4.803 4.340 0.044 0.000 0.268 85 L C -1.065 175.706 176.870 -0.165 0.000 0.986 85 L CA -1.024 53.694 54.840 -0.204 0.000 0.820 85 L CB 2.096 43.903 42.059 -0.420 0.000 1.303 85 L HN 0.706 nan 8.230 nan 0.000 0.411 86 c N 4.987 123.465 118.600 -0.204 0.000 2.281 86 c HA 0.807 5.403 4.570 0.044 0.000 0.325 86 c C -0.022 173.873 174.090 -0.325 0.000 1.282 86 c CA -0.415 55.781 56.329 -0.221 0.000 1.640 86 c CB 0.136 42.496 42.510 -0.250 0.000 2.288 86 c HN 0.595 nan 8.230 nan 0.000 0.507 87 V N 4.197 123.972 119.914 -0.232 0.000 3.001 87 V HA 0.711 4.857 4.120 0.044 0.000 0.314 87 V C -0.817 175.194 176.094 -0.139 0.000 1.099 87 V CA -0.872 61.313 62.300 -0.192 0.000 0.989 87 V CB 1.722 33.552 31.823 0.011 0.000 1.040 87 V HN 0.907 nan 8.190 nan 0.000 0.434 88 W N 3.509 124.849 121.300 0.066 0.000 2.322 88 W HA 0.350 5.040 4.660 0.049 0.000 0.307 88 W C 0.514 177.097 176.519 0.107 0.000 1.220 88 W CA -0.184 57.204 57.345 0.071 0.000 1.210 88 W CB 1.411 30.897 29.460 0.044 0.000 1.223 88 W HN 1.000 nan 8.180 nan 0.000 0.511 89 N N 1.485 120.365 118.700 0.300 0.000 2.268 89 N HA -0.134 4.632 4.740 0.044 0.000 0.204 89 N C 0.153 175.774 175.510 0.185 0.000 1.124 89 N CA 0.018 53.211 53.050 0.239 0.000 0.838 89 N CB -0.534 38.084 38.487 0.217 0.000 0.994 89 N HN 0.256 nan 8.380 nan 0.000 0.489 90 N N -0.290 118.524 118.700 0.189 0.000 2.320 90 N HA 0.169 4.935 4.740 0.044 0.000 0.237 90 N C -0.713 174.851 175.510 0.091 0.000 1.129 90 N CA -0.143 52.978 53.050 0.119 0.000 0.854 90 N CB 0.387 38.934 38.487 0.098 0.000 1.083 90 N HN -0.065 nan 8.380 nan 0.000 0.504 91 K N -0.789 119.680 120.400 0.116 0.000 2.477 91 K HA 0.583 4.929 4.320 0.044 0.000 0.255 91 K C -1.288 175.362 176.600 0.083 0.000 0.952 91 K CA -0.372 55.968 56.287 0.088 0.000 0.826 91 K CB 2.038 34.607 32.500 0.115 0.000 1.331 91 K HN -0.053 nan 8.250 nan 0.000 0.437 92 T N 3.567 118.150 114.554 0.049 0.000 2.890 92 T HA 0.461 4.838 4.350 0.044 0.000 0.295 92 T C -2.473 172.234 174.700 0.011 0.000 0.993 92 T CA -1.241 60.875 62.100 0.027 0.000 0.979 92 T CB 1.335 70.211 68.868 0.013 0.000 0.967 92 T HN 0.424 nan 8.240 nan 0.000 0.441 93 P HA 0.227 nan 4.420 nan 0.000 0.274 93 P C -0.243 177.101 177.300 0.073 0.000 1.256 93 P CA -0.616 62.476 63.100 -0.012 0.000 0.795 93 P CB 0.730 32.389 31.700 -0.067 0.000 1.038 94 N N -0.458 118.306 118.700 0.106 0.000 2.353 94 N HA 0.056 4.822 4.740 0.044 0.000 0.248 94 N C 0.217 175.924 175.510 0.329 0.000 1.240 94 N CA 0.256 53.462 53.050 0.260 0.000 0.862 94 N CB 0.181 38.889 38.487 0.368 0.000 1.086 94 N HN 0.321 nan 8.380 nan 0.000 0.453 95 S N 1.996 117.894 115.700 0.330 0.000 2.480 95 S HA 0.340 4.836 4.470 0.044 0.000 0.286 95 S C -0.060 174.736 174.600 0.328 0.000 1.180 95 S CA -0.825 57.591 58.200 0.360 0.000 1.075 95 S CB 0.308 63.769 63.200 0.434 0.000 0.996 95 S HN 0.308 nan 8.310 nan 0.000 0.487 96 I N 4.727 125.417 120.570 0.199 0.000 2.517 96 I HA 0.182 4.378 4.170 0.044 0.000 0.285 96 I C 1.145 177.237 176.117 -0.043 0.000 1.106 96 I CA -0.233 61.067 61.300 -0.001 0.000 1.402 96 I CB 1.046 39.037 38.000 -0.015 0.000 1.399 96 I HN 0.841 nan 8.210 nan 0.000 0.535 97 A N 5.509 128.062 122.820 -0.446 0.000 1.993 97 A HA 0.685 5.031 4.320 0.044 0.000 0.207 97 A C 0.862 178.220 177.584 -0.377 0.000 1.224 97 A CA 0.708 52.273 52.037 -0.786 0.000 0.749 97 A CB 0.278 18.251 19.000 -1.711 0.000 0.884 97 A HN 0.738 nan 8.150 nan 0.000 0.467 98 A N -1.061 121.578 122.820 -0.302 0.000 2.606 98 A HA 0.716 5.062 4.320 0.044 0.000 0.293 98 A C -1.223 176.276 177.584 -0.142 0.000 1.082 98 A CA -0.289 51.640 52.037 -0.179 0.000 0.685 98 A CB 0.857 19.756 19.000 -0.168 0.000 1.284 98 A HN 0.657 nan 8.150 nan 0.000 0.408 99 I N 0.283 120.801 120.570 -0.087 0.000 2.769 99 I HA 0.753 4.949 4.170 0.044 0.000 0.298 99 I C -0.653 175.437 176.117 -0.045 0.000 1.128 99 I CA -0.321 60.940 61.300 -0.066 0.000 1.031 99 I CB 2.203 40.185 38.000 -0.031 0.000 1.235 99 I HN 0.721 nan 8.210 nan 0.000 0.423 100 S N 7.549 123.225 115.700 -0.040 0.000 2.540 100 S HA 0.788 5.284 4.470 0.044 0.000 0.275 100 S C -1.067 173.522 174.600 -0.018 0.000 1.123 100 S CA -0.770 57.413 58.200 -0.028 0.000 0.907 100 S CB 1.412 64.591 63.200 -0.034 0.000 1.081 100 S HN 0.585 nan 8.310 nan 0.000 0.476 101 M N 2.779 122.373 119.600 -0.010 0.000 2.386 101 M HA 0.605 5.111 4.480 0.044 0.000 0.293 101 M C -1.324 174.972 176.300 -0.006 0.000 1.120 101 M CA -0.892 54.406 55.300 -0.003 0.000 0.909 101 M CB 2.041 34.646 32.600 0.008 0.000 1.661 101 M HN 0.507 nan 8.290 nan 0.000 0.452 102 K N 1.917 122.313 120.400 -0.006 0.000 2.292 102 K HA 0.506 4.852 4.320 0.044 0.000 0.257 102 K C -1.179 175.419 176.600 -0.004 0.000 0.940 102 K CA -0.509 55.774 56.287 -0.007 0.000 0.811 102 K CB 1.701 34.195 32.500 -0.010 0.000 1.120 102 K HN 0.744 nan 8.250 nan 0.000 0.428 103 N N 0.000 118.697 118.700 -0.004 0.000 1.763 103 N HA 0.000 4.766 4.740 0.044 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 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667