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 1cno_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGDIEAGKAK AAVCAACHGQ NGISQVPIYP NLAGQKEQYL VAALKAYKAG DATA SEQUENCE QRQGGQAPVM QGQATALSDA DIANLAAYYA SNPAAA 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 0.000 177.593 177.584 0.016 0.000 1.274 1 A CA 0.000 52.046 52.037 0.014 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 G N -0.345 108.467 108.800 0.020 0.000 2.473 2 G HA2 0.557 4.517 3.960 0.000 0.000 0.321 2 G HA3 0.557 4.517 3.960 0.000 0.000 0.321 2 G C -1.487 173.425 174.900 0.020 0.000 1.200 2 G CA -0.225 44.888 45.100 0.022 0.000 0.963 2 G HN 0.634 nan 8.290 nan 0.000 0.483 3 D N 1.252 121.660 120.400 0.013 0.000 2.359 3 D HA 0.202 4.842 4.640 0.000 0.000 0.230 3 D C 1.510 177.815 176.300 0.009 0.000 1.118 3 D CA -0.482 53.521 54.000 0.006 0.000 0.844 3 D CB 1.162 41.959 40.800 -0.006 0.000 1.059 3 D HN 0.217 nan 8.370 nan 0.000 0.493 4 I N 2.767 123.353 120.570 0.025 0.000 2.208 4 I HA -0.232 3.938 4.170 0.000 0.000 0.245 4 I C 2.251 178.364 176.117 -0.006 0.000 1.097 4 I CA 0.907 62.242 61.300 0.057 0.000 1.363 4 I CB -0.034 38.014 38.000 0.081 0.000 1.051 4 I HN 0.544 nan 8.210 nan 0.000 0.413 5 E N 1.391 121.573 120.200 -0.029 0.000 2.051 5 E HA -0.244 4.106 4.350 0.000 0.000 0.192 5 E C 2.278 178.806 176.600 -0.120 0.000 0.991 5 E CA 1.385 57.741 56.400 -0.072 0.000 0.799 5 E CB -0.044 29.630 29.700 -0.044 0.000 0.748 5 E HN 0.469 nan 8.360 nan 0.000 0.449 6 A N 0.715 123.484 122.820 -0.085 0.000 1.933 6 A HA -0.077 4.243 4.320 0.000 0.000 0.218 6 A C 2.398 179.903 177.584 -0.133 0.000 1.175 6 A CA 1.660 53.644 52.037 -0.088 0.000 0.628 6 A CB -1.126 17.844 19.000 -0.050 0.000 0.814 6 A HN 0.462 nan 8.150 nan 0.000 0.444 7 G N -0.347 108.370 108.800 -0.139 0.000 2.418 7 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 7 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 7 G C 1.632 176.216 174.900 -0.528 0.000 1.158 7 G CA 1.174 46.165 45.100 -0.182 0.000 0.771 7 G HN 0.584 nan 8.290 nan 0.000 0.545 8 K N 0.545 120.456 120.400 -0.815 0.000 2.097 8 K HA 0.029 4.349 4.320 0.000 0.000 0.206 8 K C 2.727 178.972 176.600 -0.592 0.000 1.049 8 K CA 1.275 56.813 56.287 -1.249 0.000 0.933 8 K CB -0.271 31.738 32.500 -0.817 0.000 0.717 8 K HN 0.222 nan 8.250 nan 0.000 0.442 9 A N 1.116 123.731 122.820 -0.341 0.000 1.898 9 A HA -0.151 4.169 4.320 0.000 0.000 0.216 9 A C 2.002 179.492 177.584 -0.158 0.000 1.181 9 A CA 1.702 53.621 52.037 -0.197 0.000 0.620 9 A CB -0.395 18.525 19.000 -0.132 0.000 0.819 9 A HN 0.258 nan 8.150 nan 0.000 0.442 10 K N 0.260 120.566 120.400 -0.157 0.000 2.211 10 K HA 0.095 4.415 4.320 0.000 0.000 0.203 10 K C 1.711 178.272 176.600 -0.065 0.000 1.050 10 K CA 1.257 57.490 56.287 -0.089 0.000 0.945 10 K CB -0.442 32.021 32.500 -0.061 0.000 0.732 10 K HN 0.324 nan 8.250 nan 0.000 0.451 11 A N 0.192 122.929 122.820 -0.139 0.000 2.216 11 A HA 0.065 4.385 4.320 0.000 0.000 0.214 11 A C 2.140 179.743 177.584 0.032 0.000 1.160 11 A CA 1.299 53.319 52.037 -0.027 0.000 0.725 11 A CB -0.733 18.146 19.000 -0.201 0.000 0.784 11 A HN 0.385 nan 8.150 nan 0.000 0.472 12 A N -0.420 122.382 122.820 -0.029 0.000 1.917 12 A HA -0.114 4.206 4.320 0.000 0.000 0.219 12 A C 2.298 179.898 177.584 0.027 0.000 1.182 12 A CA 1.892 53.928 52.037 -0.003 0.000 0.633 12 A CB -0.998 17.987 19.000 -0.026 0.000 0.819 12 A HN 0.916 nan 8.150 nan 0.000 0.448 13 V N -0.416 119.512 119.914 0.024 0.000 2.427 13 V HA -0.238 3.882 4.120 0.000 0.000 0.248 13 V C 2.350 178.469 176.094 0.042 0.000 1.051 13 V CA 2.430 64.743 62.300 0.022 0.000 1.048 13 V CB -0.795 31.034 31.823 0.010 0.000 0.666 13 V HN 0.705 nan 8.190 nan 0.000 0.456 14 C N 0.707 120.069 119.300 0.103 0.000 2.435 14 C HA 0.097 4.557 4.460 0.000 0.000 0.279 14 C C 3.072 178.165 174.990 0.172 0.000 1.321 14 C CA 0.512 59.634 59.018 0.173 0.000 1.752 14 C CB -1.697 26.241 27.740 0.330 0.000 1.959 14 C HN 0.689 nan 8.230 nan 0.000 0.500 15 A N 1.292 124.217 122.820 0.174 0.000 1.948 15 A HA -0.046 4.274 4.320 0.000 0.000 0.220 15 A C 2.405 180.037 177.584 0.081 0.000 1.177 15 A CA 2.174 54.305 52.037 0.157 0.000 0.636 15 A CB -0.899 18.178 19.000 0.129 0.000 0.815 15 A HN 0.625 nan 8.150 nan 0.000 0.449 16 A N -1.644 121.195 122.820 0.032 0.000 1.986 16 A HA -0.179 4.141 4.320 0.000 0.000 0.220 16 A C 2.138 179.709 177.584 -0.021 0.000 1.171 16 A CA 1.975 54.015 52.037 0.006 0.000 0.640 16 A CB -0.836 18.156 19.000 -0.014 0.000 0.811 16 A HN 0.656 nan 8.150 nan 0.000 0.451 17 C N -3.305 115.910 119.300 -0.142 0.000 2.628 17 C HA 0.251 4.711 4.460 0.000 0.000 0.393 17 C C 1.892 176.715 174.990 -0.278 0.000 1.328 17 C CA 0.093 58.924 59.018 -0.313 0.000 2.079 17 C CB -0.720 26.440 27.740 -0.966 0.000 2.663 17 C HN 0.682 nan 8.230 nan 0.000 0.557 18 H N 1.054 120.104 119.070 -0.033 0.000 2.551 18 H HA 0.325 4.881 4.556 0.000 0.000 0.271 18 H C 1.261 176.624 175.328 0.058 0.000 0.984 18 H CA 1.177 57.215 56.048 -0.017 0.000 1.164 18 H CB -0.114 29.557 29.762 -0.153 0.000 1.437 18 H HN 0.566 nan 8.280 nan 0.000 0.550 19 G N 1.269 110.165 108.800 0.159 0.000 2.721 19 G HA2 -0.218 3.742 3.960 0.000 0.000 0.686 19 G HA3 -0.218 3.742 3.960 0.000 0.000 0.686 19 G C 0.512 175.525 174.900 0.188 0.000 1.236 19 G CA -0.515 44.675 45.100 0.149 0.000 0.786 19 G HN 0.158 nan 8.290 nan 0.000 0.616 20 Q N 0.598 120.484 119.800 0.144 0.000 2.226 20 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 20 Q C 2.106 178.211 176.000 0.175 0.000 0.975 20 Q CA 1.899 57.791 55.803 0.148 0.000 0.866 20 Q CB -0.114 28.683 28.738 0.098 0.000 0.915 20 Q HN 0.881 nan 8.270 nan 0.000 0.440 21 N N -1.474 117.316 118.700 0.151 0.000 2.214 21 N HA 0.095 4.835 4.740 0.000 0.000 0.214 21 N C 0.880 176.480 175.510 0.149 0.000 1.132 21 N CA 0.658 53.782 53.050 0.123 0.000 0.856 21 N CB 0.586 39.120 38.487 0.079 0.000 1.020 21 N HN 0.165 nan 8.380 nan 0.000 0.509 22 G N 0.244 109.196 108.800 0.253 0.000 2.184 22 G HA2 -0.227 3.733 3.960 0.000 0.000 0.264 22 G HA3 -0.227 3.733 3.960 0.000 0.000 0.264 22 G C -0.395 174.575 174.900 0.117 0.000 0.975 22 G CA 0.291 45.543 45.100 0.253 0.000 0.642 22 G HN 0.326 nan 8.290 nan 0.000 0.536 23 I N 1.752 122.390 120.570 0.113 0.000 2.330 23 I HA 0.475 4.645 4.170 0.000 0.000 0.289 23 I C 0.943 177.121 176.117 0.101 0.000 1.001 23 I CA -0.886 60.466 61.300 0.086 0.000 1.193 23 I CB 0.974 39.012 38.000 0.063 0.000 1.345 23 I HN 0.154 nan 8.210 nan 0.000 0.461 24 S N 4.606 120.374 115.700 0.113 0.000 2.584 24 S HA 0.055 4.525 4.470 0.000 0.000 0.270 24 S C 0.798 175.444 174.600 0.078 0.000 1.346 24 S CA 0.245 58.517 58.200 0.121 0.000 1.018 24 S CB 0.800 64.094 63.200 0.157 0.000 0.899 24 S HN 0.735 nan 8.310 nan 0.000 0.542 25 Q N 1.665 121.505 119.800 0.067 0.000 2.246 25 Q HA 0.304 4.644 4.340 0.000 0.000 0.222 25 Q C -0.899 175.099 176.000 -0.003 0.000 0.851 25 Q CA 0.006 55.829 55.803 0.033 0.000 0.945 25 Q CB 0.649 29.407 28.738 0.034 0.000 1.122 25 Q HN 0.558 nan 8.270 nan 0.000 0.508 26 V N 2.851 122.751 119.914 -0.024 0.000 2.435 26 V HA 0.229 4.349 4.120 0.000 0.000 0.290 26 V C -1.603 174.414 176.094 -0.128 0.000 1.030 26 V CA -1.342 60.879 62.300 -0.132 0.000 0.881 26 V CB 1.533 33.170 31.823 -0.311 0.000 0.983 26 V HN 0.191 nan 8.190 nan 0.000 0.445 27 P HA -0.124 nan 4.420 nan 0.000 0.222 27 P C 1.044 178.296 177.300 -0.081 0.000 1.147 27 P CA 1.048 64.103 63.100 -0.076 0.000 0.790 27 P CB 0.178 31.841 31.700 -0.061 0.000 0.780 28 I N -5.667 114.795 120.570 -0.180 0.000 3.793 28 I HA 0.195 4.365 4.170 0.000 0.000 0.315 28 I C 0.222 176.349 176.117 0.017 0.000 1.275 28 I CA -1.264 59.964 61.300 -0.121 0.000 1.214 28 I CB -1.936 35.977 38.000 -0.144 0.000 1.018 28 I HN -0.277 nan 8.210 nan 0.000 0.439 29 Y N 4.428 124.717 120.300 -0.018 0.000 2.330 29 Y HA 0.666 5.216 4.550 -0.000 0.000 0.336 29 Y C -2.267 173.666 175.900 0.055 0.000 1.036 29 Y CA -3.799 54.284 58.100 -0.029 0.000 1.125 29 Y CB 0.351 38.720 38.460 -0.152 0.000 1.194 29 Y HN 0.032 nan 8.280 nan 0.000 0.469 30 P HA 0.094 nan 4.420 nan 0.000 0.277 30 P C -0.559 176.867 177.300 0.209 0.000 1.240 30 P CA -0.371 62.855 63.100 0.211 0.000 0.798 30 P CB 1.083 32.885 31.700 0.170 0.000 0.979 31 N N 1.359 120.122 118.700 0.106 0.000 2.525 31 N HA 0.165 4.905 4.740 0.000 0.000 0.271 31 N C 0.963 176.456 175.510 -0.028 0.000 1.194 31 N CA -0.144 52.941 53.050 0.057 0.000 0.964 31 N CB 0.715 39.228 38.487 0.044 0.000 1.126 31 N HN 0.427 nan 8.380 nan 0.000 0.452 32 L N 0.016 121.171 121.223 -0.114 0.000 2.766 32 L HA 0.331 4.671 4.340 0.000 0.000 0.241 32 L C 0.689 177.524 176.870 -0.059 0.000 1.080 32 L CA -0.103 54.607 54.840 -0.217 0.000 0.909 32 L CB -0.056 41.584 42.059 -0.699 0.000 1.277 32 L HN 0.429 nan 8.230 nan 0.000 0.510 33 A N 1.030 123.857 122.820 0.013 0.000 2.561 33 A HA 0.327 4.647 4.320 0.000 0.000 0.251 33 A C 1.475 179.071 177.584 0.019 0.000 1.062 33 A CA 0.984 53.050 52.037 0.048 0.000 0.761 33 A CB -0.627 18.398 19.000 0.042 0.000 0.986 33 A HN 0.681 nan 8.150 nan 0.000 0.510 34 G N 1.087 109.894 108.800 0.012 0.000 2.155 34 G HA2 -0.259 3.701 3.960 0.000 0.000 0.257 34 G HA3 -0.259 3.701 3.960 0.000 0.000 0.257 34 G C 0.321 175.234 174.900 0.021 0.000 0.983 34 G CA 0.791 45.895 45.100 0.007 0.000 0.676 34 G HN 1.272 nan 8.290 nan 0.000 0.528 35 Q N 0.743 120.565 119.800 0.037 0.000 2.394 35 Q HA 0.481 4.821 4.340 0.000 0.000 0.248 35 Q C 0.676 176.723 176.000 0.078 0.000 0.992 35 Q CA -0.247 55.592 55.803 0.059 0.000 0.888 35 Q CB 0.464 29.257 28.738 0.092 0.000 1.257 35 Q HN 0.203 nan 8.270 nan 0.000 0.462 36 K N 2.843 123.296 120.400 0.089 0.000 2.453 36 K HA -0.128 4.192 4.320 0.000 0.000 0.280 36 K C 0.562 177.238 176.600 0.126 0.000 1.045 36 K CA 0.448 56.792 56.287 0.095 0.000 1.059 36 K CB 0.320 32.876 32.500 0.095 0.000 0.901 36 K HN 0.848 nan 8.250 nan 0.000 0.475 37 E N 3.431 123.681 120.200 0.083 0.000 2.070 37 E HA -0.274 4.076 4.350 0.000 0.000 0.197 37 E C 1.279 177.918 176.600 0.066 0.000 1.004 37 E CA 1.558 58.001 56.400 0.071 0.000 0.805 37 E CB 0.229 29.960 29.700 0.051 0.000 0.744 37 E HN 0.522 nan 8.360 nan 0.000 0.451 38 Q N -0.884 118.958 119.800 0.070 0.000 2.124 38 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 38 Q C 2.009 178.049 176.000 0.066 0.000 0.977 38 Q CA 1.650 57.488 55.803 0.058 0.000 0.850 38 Q CB -0.257 28.516 28.738 0.058 0.000 0.901 38 Q HN 0.449 nan 8.270 nan 0.000 0.429 39 Y N 1.011 121.314 120.300 0.005 0.000 2.242 39 Y HA -0.178 4.372 4.550 0.000 0.000 0.291 39 Y C 1.736 177.639 175.900 0.004 0.000 1.137 39 Y CA 1.137 59.237 58.100 -0.000 0.000 1.181 39 Y CB -0.163 38.295 38.460 -0.004 0.000 0.989 39 Y HN 0.009 nan 8.280 nan 0.000 0.527 40 L N -1.135 120.026 121.223 -0.104 0.000 2.042 40 L HA -0.243 4.097 4.340 0.000 0.000 0.210 40 L C 2.366 179.145 176.870 -0.151 0.000 1.076 40 L CA 1.253 56.005 54.840 -0.147 0.000 0.749 40 L CB -0.764 41.301 42.059 0.010 0.000 0.893 40 L HN 0.134 nan 8.230 nan 0.000 0.432 41 V N -0.032 119.832 119.914 -0.085 0.000 2.295 41 V HA -0.297 3.823 4.120 0.000 0.000 0.246 41 V C 2.740 178.771 176.094 -0.105 0.000 1.049 41 V CA 1.864 64.129 62.300 -0.058 0.000 1.024 41 V CB -0.867 30.944 31.823 -0.020 0.000 0.648 41 V HN 0.489 nan 8.190 nan 0.000 0.447 42 A N -0.060 122.667 122.820 -0.156 0.000 1.902 42 A HA -0.130 4.190 4.320 0.000 0.000 0.217 42 A C 2.426 179.858 177.584 -0.253 0.000 1.181 42 A CA 2.177 54.111 52.037 -0.171 0.000 0.623 42 A CB -0.828 18.088 19.000 -0.139 0.000 0.818 42 A HN 0.575 nan 8.150 nan 0.000 0.443 43 A N -0.312 122.248 122.820 -0.433 0.000 1.877 43 A HA -0.056 4.264 4.320 0.000 0.000 0.216 43 A C 2.198 179.685 177.584 -0.162 0.000 1.186 43 A CA 1.525 53.315 52.037 -0.412 0.000 0.620 43 A CB -0.630 18.051 19.000 -0.531 0.000 0.822 43 A HN 0.471 nan 8.150 nan 0.000 0.443 44 L N -0.665 120.533 121.223 -0.041 0.000 2.017 44 L HA -0.218 4.122 4.340 0.000 0.000 0.208 44 L C 2.624 179.525 176.870 0.052 0.000 1.073 44 L CA 1.754 56.649 54.840 0.092 0.000 0.745 44 L CB -0.418 41.665 42.059 0.040 0.000 0.894 44 L HN 0.373 nan 8.230 nan 0.000 0.432 45 K N -0.163 120.222 120.400 -0.024 0.000 2.097 45 K HA -0.165 4.155 4.320 0.000 0.000 0.206 45 K C 2.190 178.762 176.600 -0.047 0.000 1.049 45 K CA 1.339 57.611 56.287 -0.026 0.000 0.933 45 K CB -0.238 32.238 32.500 -0.040 0.000 0.717 45 K HN 0.304 nan 8.250 nan 0.000 0.442 46 A N 0.784 123.531 122.820 -0.123 0.000 1.877 46 A HA -0.173 4.147 4.320 0.000 0.000 0.216 46 A C 1.898 179.386 177.584 -0.159 0.000 1.186 46 A CA 1.284 53.212 52.037 -0.183 0.000 0.620 46 A CB -0.734 18.082 19.000 -0.308 0.000 0.822 46 A HN 0.232 nan 8.150 nan 0.000 0.443 47 Y N 0.093 120.370 120.300 -0.038 0.000 2.181 47 Y HA -0.191 4.359 4.550 0.000 0.000 0.288 47 Y C 2.399 178.288 175.900 -0.018 0.000 1.146 47 Y CA 1.798 59.884 58.100 -0.024 0.000 1.164 47 Y CB -0.348 38.095 38.460 -0.027 0.000 0.982 47 Y HN 0.365 nan 8.280 nan 0.000 0.515 48 K N 0.231 120.714 120.400 0.138 0.000 2.147 48 K HA -0.105 4.215 4.320 0.000 0.000 0.205 48 K C 1.750 178.376 176.600 0.042 0.000 1.049 48 K CA 1.206 57.538 56.287 0.074 0.000 0.936 48 K CB -0.223 32.306 32.500 0.049 0.000 0.722 48 K HN 0.240 nan 8.250 nan 0.000 0.446 49 A N 0.107 122.940 122.820 0.022 0.000 2.307 49 A HA 0.267 4.587 4.320 0.000 0.000 0.218 49 A C 1.062 178.650 177.584 0.006 0.000 1.228 49 A CA 0.484 52.524 52.037 0.006 0.000 0.857 49 A CB -0.217 18.776 19.000 -0.012 0.000 0.897 49 A HN 0.498 nan 8.150 nan 0.000 0.495 50 G N -0.410 108.404 108.800 0.023 0.000 2.221 50 G HA2 -0.311 3.649 3.960 0.000 0.000 0.265 50 G HA3 -0.311 3.649 3.960 0.000 0.000 0.265 50 G C 0.475 175.375 174.900 0.000 0.000 1.041 50 G CA 0.666 45.782 45.100 0.026 0.000 0.807 50 G HN 0.613 nan 8.290 nan 0.000 0.502 51 Q N -1.208 118.572 119.800 -0.034 0.000 2.319 51 Q HA 0.165 4.505 4.340 0.000 0.000 0.202 51 Q C 1.252 177.199 176.000 -0.089 0.000 0.896 51 Q CA 0.171 55.938 55.803 -0.061 0.000 0.942 51 Q CB 0.563 29.255 28.738 -0.077 0.000 1.083 51 Q HN 0.513 nan 8.270 nan 0.000 0.510 52 R N 0.919 121.360 120.500 -0.099 0.000 2.393 52 R HA 0.358 4.698 4.340 0.000 0.000 0.315 52 R C -0.578 175.739 176.300 0.028 0.000 0.952 52 R CA -0.101 55.940 56.100 -0.098 0.000 0.842 52 R CB 1.455 31.557 30.300 -0.331 0.000 1.163 52 R HN 0.094 nan 8.270 nan 0.000 0.450 53 Q N 0.419 120.236 119.800 0.029 0.000 2.495 53 Q HA 0.673 5.013 4.340 0.000 0.000 0.283 53 Q C -0.415 175.618 176.000 0.055 0.000 1.097 53 Q CA -0.971 54.861 55.803 0.049 0.000 0.836 53 Q CB 2.529 31.285 28.738 0.030 0.000 1.426 53 Q HN 0.787 nan 8.270 nan 0.000 0.459 54 G N -0.688 108.144 108.800 0.053 0.000 2.705 54 G HA2 0.186 4.146 3.960 0.000 0.000 0.686 54 G HA3 0.186 4.146 3.960 0.000 0.000 0.686 54 G C 0.369 175.307 174.900 0.063 0.000 1.285 54 G CA -0.292 44.837 45.100 0.050 0.000 0.800 54 G HN 1.193 nan 8.290 nan 0.000 0.611 55 G N 0.450 109.281 108.800 0.052 0.000 2.651 55 G HA2 -0.168 3.792 3.960 0.000 0.000 0.315 55 G HA3 -0.168 3.792 3.960 0.000 0.000 0.315 55 G C 0.913 175.852 174.900 0.065 0.000 1.258 55 G CA 1.414 46.548 45.100 0.056 0.000 1.002 55 G HN 1.637 nan 8.290 nan 0.000 0.551 56 Q N 0.893 120.743 119.800 0.084 0.000 2.204 56 Q HA 0.521 4.861 4.340 0.000 0.000 0.209 56 Q C 2.410 178.461 176.000 0.084 0.000 0.861 56 Q CA 1.049 56.903 55.803 0.086 0.000 0.971 56 Q CB 0.259 29.069 28.738 0.119 0.000 1.095 56 Q HN 0.849 nan 8.270 nan 0.000 0.486 57 A N 1.908 124.800 122.820 0.120 0.000 1.940 57 A HA -0.126 4.194 4.320 0.000 0.000 0.219 57 A C -0.492 177.170 177.584 0.130 0.000 1.176 57 A CA 1.223 53.376 52.037 0.193 0.000 0.631 57 A CB -1.150 17.988 19.000 0.229 0.000 0.814 57 A HN 0.254 nan 8.150 nan 0.000 0.446 58 P HA -0.081 nan 4.420 nan 0.000 0.218 58 P C 1.586 178.895 177.300 0.015 0.000 1.149 58 P CA 1.011 64.144 63.100 0.055 0.000 0.817 58 P CB -0.069 31.656 31.700 0.043 0.000 0.785 59 V N -0.822 119.091 119.914 -0.003 0.000 2.295 59 V HA -0.241 3.879 4.120 0.000 0.000 0.246 59 V C 2.352 178.378 176.094 -0.113 0.000 1.049 59 V CA 2.004 64.278 62.300 -0.043 0.000 1.024 59 V CB -0.972 30.835 31.823 -0.027 0.000 0.648 59 V HN 0.123 nan 8.190 nan 0.000 0.447 60 M N 0.022 119.513 119.600 -0.182 0.000 2.254 60 M HA -0.135 4.345 4.480 0.000 0.000 0.265 60 M C 2.140 178.253 176.300 -0.311 0.000 1.066 60 M CA 1.754 56.829 55.300 -0.375 0.000 1.123 60 M CB -0.827 31.330 32.600 -0.739 0.000 1.388 60 M HN 0.430 nan 8.290 nan 0.000 0.425 61 Q N -0.683 119.054 119.800 -0.104 0.000 2.096 61 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 61 Q C 1.867 177.868 176.000 0.002 0.000 0.982 61 Q CA 1.969 57.805 55.803 0.054 0.000 0.850 61 Q CB -0.739 28.073 28.738 0.123 0.000 0.901 61 Q HN 0.629 nan 8.270 nan 0.000 0.422 62 G N 0.105 108.891 108.800 -0.023 0.000 2.479 62 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 62 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 62 G C 1.246 176.125 174.900 -0.036 0.000 1.115 62 G CA 0.494 45.581 45.100 -0.022 0.000 0.757 62 G HN 0.324 nan 8.290 nan 0.000 0.560 63 Q N -0.341 119.418 119.800 -0.068 0.000 2.392 63 Q HA 0.333 4.673 4.340 0.000 0.000 0.203 63 Q C 2.127 178.101 176.000 -0.044 0.000 0.917 63 Q CA 0.733 56.496 55.803 -0.067 0.000 0.939 63 Q CB 0.690 29.363 28.738 -0.109 0.000 1.063 63 Q HN 0.500 nan 8.270 nan 0.000 0.516 64 A N 0.157 122.961 122.820 -0.027 0.000 2.192 64 A HA 0.012 4.332 4.320 0.000 0.000 0.208 64 A C 2.054 179.656 177.584 0.029 0.000 1.220 64 A CA 0.879 52.924 52.037 0.013 0.000 0.900 64 A CB -0.195 18.842 19.000 0.062 0.000 0.937 64 A HN 0.341 nan 8.150 nan 0.000 0.487 65 T N -1.677 112.893 114.554 0.025 0.000 2.849 65 T HA 0.002 4.352 4.350 0.000 0.000 0.270 65 T C 1.607 176.316 174.700 0.015 0.000 1.066 65 T CA 1.518 63.632 62.100 0.024 0.000 1.130 65 T CB -0.367 68.513 68.868 0.021 0.000 0.864 65 T HN 0.548 nan 8.240 nan 0.000 0.481 66 A N 0.600 123.425 122.820 0.009 0.000 2.251 66 A HA 0.522 4.842 4.320 0.000 0.000 0.209 66 A C 0.878 178.466 177.584 0.007 0.000 1.187 66 A CA -0.318 51.722 52.037 0.006 0.000 0.823 66 A CB -0.413 18.588 19.000 0.001 0.000 0.846 66 A HN 0.558 nan 8.150 nan 0.000 0.486 67 L N 1.647 122.877 121.223 0.011 0.000 2.349 67 L HA 0.266 4.606 4.340 0.000 0.000 0.275 67 L C 0.965 177.842 176.870 0.012 0.000 1.115 67 L CA -0.523 54.325 54.840 0.013 0.000 0.820 67 L CB 1.350 43.422 42.059 0.020 0.000 1.135 67 L HN 0.386 nan 8.230 nan 0.000 0.445 68 S N 0.326 116.031 115.700 0.008 0.000 2.624 68 S HA 0.127 4.597 4.470 0.000 0.000 0.263 68 S C 0.523 175.128 174.600 0.009 0.000 1.287 68 S CA -0.746 57.458 58.200 0.007 0.000 0.990 68 S CB 1.179 64.381 63.200 0.003 0.000 0.950 68 S HN 0.587 nan 8.310 nan 0.000 0.561 69 D N 0.849 121.254 120.400 0.007 0.000 2.219 69 D HA 0.054 4.694 4.640 0.000 0.000 0.205 69 D C 2.052 178.357 176.300 0.009 0.000 0.970 69 D CA 1.444 55.448 54.000 0.007 0.000 0.851 69 D CB -0.665 40.138 40.800 0.004 0.000 0.943 69 D HN 0.664 nan 8.370 nan 0.000 0.488 70 A N 0.862 123.686 122.820 0.007 0.000 1.929 70 A HA -0.145 4.175 4.320 0.000 0.000 0.216 70 A C 1.825 179.414 177.584 0.009 0.000 1.176 70 A CA 1.242 53.283 52.037 0.006 0.000 0.628 70 A CB -0.206 18.795 19.000 0.002 0.000 0.816 70 A HN -0.007 nan 8.150 nan 0.000 0.444 71 D N 0.266 120.671 120.400 0.009 0.000 2.104 71 D HA -0.140 4.500 4.640 0.000 0.000 0.194 71 D C 1.867 178.183 176.300 0.027 0.000 0.994 71 D CA 1.226 55.233 54.000 0.012 0.000 0.830 71 D CB -0.353 40.454 40.800 0.012 0.000 0.959 71 D HN 0.497 nan 8.370 nan 0.000 0.452 72 I N 1.160 121.746 120.570 0.027 0.000 2.163 72 I HA -0.294 3.876 4.170 0.000 0.000 0.243 72 I C 2.477 178.617 176.117 0.039 0.000 1.085 72 I CA 1.160 62.480 61.300 0.035 0.000 1.347 72 I CB -0.183 37.830 38.000 0.022 0.000 1.044 72 I HN -0.065 nan 8.210 nan 0.000 0.408 73 A N 0.898 123.735 122.820 0.028 0.000 1.902 73 A HA -0.206 4.114 4.320 0.000 0.000 0.217 73 A C 2.045 179.653 177.584 0.040 0.000 1.181 73 A CA 1.891 53.946 52.037 0.029 0.000 0.623 73 A CB -0.634 18.378 19.000 0.019 0.000 0.818 73 A HN 0.417 nan 8.150 nan 0.000 0.443 74 N N 0.272 118.993 118.700 0.034 0.000 2.084 74 N HA -0.089 4.651 4.740 0.000 0.000 0.190 74 N C 1.681 177.231 175.510 0.066 0.000 1.030 74 N CA 1.383 54.453 53.050 0.033 0.000 0.849 74 N CB -0.579 37.910 38.487 0.003 0.000 1.012 74 N HN 0.492 nan 8.380 nan 0.000 0.423 75 L N 0.749 122.023 121.223 0.084 0.000 2.017 75 L HA -0.128 4.212 4.340 0.000 0.000 0.208 75 L C 2.425 179.439 176.870 0.240 0.000 1.073 75 L CA 1.323 56.263 54.840 0.167 0.000 0.745 75 L CB -0.515 41.656 42.059 0.187 0.000 0.894 75 L HN 0.126 nan 8.230 nan 0.000 0.432 76 A N -0.187 122.731 122.820 0.162 0.000 1.902 76 A HA -0.152 4.168 4.320 0.000 0.000 0.217 76 A C 2.515 180.169 177.584 0.115 0.000 1.181 76 A CA 1.676 53.797 52.037 0.140 0.000 0.623 76 A CB -0.705 18.339 19.000 0.074 0.000 0.818 76 A HN 0.408 nan 8.150 nan 0.000 0.443 77 A N -1.288 121.588 122.820 0.093 0.000 1.902 77 A HA -0.093 4.227 4.320 0.000 0.000 0.217 77 A C 2.153 179.782 177.584 0.075 0.000 1.181 77 A CA 1.716 53.795 52.037 0.071 0.000 0.623 77 A CB -0.838 18.198 19.000 0.059 0.000 0.818 77 A HN 0.758 nan 8.150 nan 0.000 0.443 78 Y N -0.786 119.482 120.300 -0.054 0.000 2.114 78 Y HA -0.254 4.296 4.550 0.000 0.000 0.284 78 Y C 2.178 177.989 175.900 -0.148 0.000 1.143 78 Y CA 1.888 59.900 58.100 -0.146 0.000 1.135 78 Y CB -0.771 37.525 38.460 -0.274 0.000 0.980 78 Y HN 0.347 nan 8.280 nan 0.000 0.499 79 Y N 0.036 120.218 120.300 -0.197 0.000 2.224 79 Y HA -0.135 4.415 4.550 -0.000 0.000 0.289 79 Y C 2.725 178.506 175.900 -0.198 0.000 1.146 79 Y CA 1.341 59.260 58.100 -0.302 0.000 1.182 79 Y CB -1.146 37.239 38.460 -0.126 0.000 0.983 79 Y HN 0.267 nan 8.280 nan 0.000 0.524 80 A N -0.387 122.456 122.820 0.038 0.000 1.933 80 A HA -0.205 4.115 4.320 0.000 0.000 0.218 80 A C 2.419 179.988 177.584 -0.025 0.000 1.175 80 A CA 1.942 53.992 52.037 0.021 0.000 0.628 80 A CB -1.068 17.956 19.000 0.039 0.000 0.814 80 A HN 0.477 nan 8.150 nan 0.000 0.444 81 S N 0.072 115.733 115.700 -0.066 0.000 2.481 81 S HA -0.038 4.432 4.470 0.000 0.000 0.231 81 S C 0.685 175.225 174.600 -0.099 0.000 0.996 81 S CA 0.132 58.292 58.200 -0.068 0.000 0.942 81 S CB -0.533 62.637 63.200 -0.051 0.000 0.768 81 S HN 0.478 nan 8.310 nan 0.000 0.520 82 N N 3.540 122.141 118.700 -0.165 0.000 2.525 82 N HA 0.334 5.074 4.740 0.000 0.000 0.271 82 N C -2.772 172.703 175.510 -0.058 0.000 1.194 82 N CA -1.558 51.408 53.050 -0.140 0.000 0.964 82 N CB 0.450 38.819 38.487 -0.197 0.000 1.126 82 N HN 0.296 nan 8.380 nan 0.000 0.452 83 P HA 0.069 nan 4.420 nan 0.000 0.276 83 P C -0.060 177.237 177.300 -0.005 0.000 1.235 83 P CA -0.142 62.950 63.100 -0.014 0.000 0.772 83 P CB 0.706 32.401 31.700 -0.007 0.000 0.871 84 A N 4.030 126.850 122.820 -0.001 0.000 2.024 84 A HA -0.097 4.223 4.320 0.000 0.000 0.220 84 A C 2.048 179.637 177.584 0.009 0.000 1.164 84 A CA 2.061 54.101 52.037 0.005 0.000 0.643 84 A CB -1.061 17.941 19.000 0.003 0.000 0.806 84 A HN 0.585 nan 8.150 nan 0.000 0.451 85 A N -2.127 120.698 122.820 0.008 0.000 2.063 85 A HA 0.600 4.920 4.320 0.000 0.000 0.211 85 A C 1.139 178.731 177.584 0.014 0.000 1.177 85 A CA 1.284 53.327 52.037 0.010 0.000 0.759 85 A CB -0.498 18.507 19.000 0.007 0.000 0.857 85 A HN 2.266 nan 8.150 nan 0.000 0.468 86 A N 0.000 122.827 122.820 0.012 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.046 52.037 0.015 0.000 0.836 86 A CB 0.000 19.014 19.000 0.024 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486