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 1q7y_1_1 DATA FIRST_RESID 10 DATA SEQUENCE RTGRFGPRYG LKIRVRVADV EIKHKKKHKC PVCGFKKLKR AGTGIWMCGH DATA SEQUENCE CGYKIAGGCY QPETVAGKAV MKA 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 10 R HA 0.000 nan 4.340 nan 0.000 0.000 10 R C 0.000 176.227 176.300 -0.122 0.000 0.000 10 R CA 0.000 56.068 56.100 -0.053 0.000 0.000 10 R CB 0.000 30.289 30.300 -0.018 0.000 0.000 11 T N -0.162 114.342 114.554 -0.083 0.000 2.995 11 T HA 0.052 4.402 4.350 0.000 0.000 0.269 11 T C 1.542 176.188 174.700 -0.091 0.000 1.091 11 T CA 1.430 63.470 62.100 -0.099 0.000 1.128 11 T CB -0.780 68.144 68.868 0.094 0.000 0.891 11 T HN 0.585 nan 8.240 nan 0.000 0.492 12 G N 1.976 110.745 108.800 -0.051 0.000 2.537 12 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 12 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 12 G C 1.563 176.442 174.900 -0.034 0.000 1.111 12 G CA 0.680 45.770 45.100 -0.016 0.000 0.748 12 G HN 0.638 nan 8.290 nan 0.000 0.564 13 R N -0.653 119.763 120.500 -0.141 0.000 2.189 13 R HA 0.098 4.438 4.340 0.000 0.000 0.223 13 R C 1.692 178.005 176.300 0.020 0.000 1.092 13 R CA 0.820 56.849 56.100 -0.118 0.000 0.989 13 R CB -0.637 29.524 30.300 -0.230 0.000 0.876 13 R HN 0.404 nan 8.270 nan 0.000 0.457 14 F N 1.980 121.981 119.950 0.084 0.000 2.802 14 F HA 0.140 4.667 4.527 0.000 0.000 0.300 14 F C 1.844 177.631 175.800 -0.022 0.000 1.168 14 F CA -0.003 58.066 58.000 0.115 0.000 1.433 14 F CB 0.008 39.157 39.000 0.247 0.000 1.115 14 F HN 0.362 nan 8.300 nan 0.000 0.582 15 G N 2.173 111.055 108.800 0.135 0.000 2.611 15 G HA2 -0.331 3.629 3.960 0.000 0.000 0.301 15 G HA3 -0.331 3.629 3.960 0.000 0.000 0.301 15 G C -1.757 173.154 174.900 0.018 0.000 1.233 15 G CA 0.117 45.244 45.100 0.046 0.000 0.993 15 G HN 0.228 nan 8.290 nan 0.000 0.553 16 P HA 0.300 nan 4.420 nan 0.000 0.262 16 P C 0.244 177.450 177.300 -0.157 0.000 1.651 16 P CA -0.126 62.935 63.100 -0.065 0.000 1.119 16 P CB 0.185 31.853 31.700 -0.052 0.000 1.552 17 R N -0.828 119.485 120.500 -0.312 0.000 2.674 17 R HA 0.429 4.769 4.340 0.000 0.000 0.266 17 R C 0.339 176.241 176.300 -0.663 0.000 1.016 17 R CA -0.577 55.104 56.100 -0.699 0.000 1.062 17 R CB 0.453 29.928 30.300 -1.374 0.000 1.142 17 R HN 0.023 nan 8.270 nan 0.000 0.517 18 Y N -1.172 119.057 120.300 -0.119 0.000 4.167 18 Y HA -0.327 4.223 4.550 -0.000 0.000 0.343 18 Y C 0.857 176.699 175.900 -0.097 0.000 1.160 18 Y CA 0.602 58.606 58.100 -0.160 0.000 1.963 18 Y CB -1.631 36.630 38.460 -0.331 0.000 0.922 18 Y HN 1.039 nan 8.280 nan 0.000 0.443 19 G N -0.061 108.763 108.800 0.039 0.000 2.699 19 G HA2 -0.139 3.821 3.960 0.000 0.000 0.686 19 G HA3 -0.139 3.821 3.960 0.000 0.000 0.686 19 G C 0.269 175.197 174.900 0.046 0.000 1.301 19 G CA -0.405 44.714 45.100 0.031 0.000 0.816 19 G HN 0.318 nan 8.290 nan 0.000 0.595 20 L N 0.512 121.754 121.223 0.033 0.000 1.944 20 L HA -0.173 4.167 4.340 0.000 0.000 0.218 20 L C 3.185 180.078 176.870 0.039 0.000 1.075 20 L CA 2.546 57.408 54.840 0.037 0.000 0.767 20 L CB -0.540 41.533 42.059 0.024 0.000 0.890 20 L HN 0.791 nan 8.230 nan 0.000 0.434 21 K N 0.016 120.431 120.400 0.025 0.000 2.000 21 K HA -0.254 4.066 4.320 0.000 0.000 0.218 21 K C 2.034 178.646 176.600 0.020 0.000 1.053 21 K CA 2.004 58.302 56.287 0.018 0.000 0.946 21 K CB -0.486 32.019 32.500 0.007 0.000 0.723 21 K HN 0.222 nan 8.250 nan 0.000 0.446 22 I N 1.217 121.796 120.570 0.015 0.000 2.087 22 I HA -0.375 3.795 4.170 0.000 0.000 0.240 22 I C 2.600 178.749 176.117 0.053 0.000 1.054 22 I CA 1.794 63.094 61.300 0.001 0.000 1.311 22 I CB -0.355 37.623 38.000 -0.037 0.000 1.024 22 I HN 0.299 nan 8.210 nan 0.000 0.402 23 R N 0.140 120.709 120.500 0.114 0.000 2.148 23 R HA -0.036 4.304 4.340 0.000 0.000 0.223 23 R C 2.047 178.432 176.300 0.142 0.000 1.088 23 R CA 0.933 57.167 56.100 0.223 0.000 0.985 23 R CB -0.935 29.571 30.300 0.344 0.000 0.880 23 R HN 0.170 nan 8.270 nan 0.000 0.451 24 V N 1.968 121.933 119.914 0.085 0.000 2.295 24 V HA -0.209 3.911 4.120 0.000 0.000 0.246 24 V C 2.559 178.675 176.094 0.037 0.000 1.049 24 V CA 1.887 64.219 62.300 0.054 0.000 1.024 24 V CB -0.535 31.310 31.823 0.037 0.000 0.648 24 V HN 0.340 nan 8.190 nan 0.000 0.447 25 R N -0.511 120.003 120.500 0.024 0.000 2.105 25 R HA -0.144 4.196 4.340 0.000 0.000 0.239 25 R C 2.194 178.483 176.300 -0.017 0.000 1.135 25 R CA 1.526 57.622 56.100 -0.007 0.000 0.967 25 R CB -0.597 29.688 30.300 -0.025 0.000 0.861 25 R HN 0.420 nan 8.270 nan 0.000 0.442 26 V N 0.926 120.857 119.914 0.029 0.000 2.358 26 V HA -0.231 3.889 4.120 0.000 0.000 0.246 26 V C 2.480 178.582 176.094 0.014 0.000 1.047 26 V CA 1.907 64.226 62.300 0.032 0.000 1.035 26 V CB -0.692 31.239 31.823 0.179 0.000 0.658 26 V HN 0.394 nan 8.190 nan 0.000 0.452 27 A N 0.042 122.884 122.820 0.037 0.000 1.858 27 A HA -0.265 4.055 4.320 0.000 0.000 0.216 27 A C 1.996 179.592 177.584 0.021 0.000 1.190 27 A CA 2.130 54.181 52.037 0.024 0.000 0.617 27 A CB -0.774 18.245 19.000 0.032 0.000 0.827 27 A HN 0.518 nan 8.150 nan 0.000 0.443 28 D N -0.236 120.174 120.400 0.016 0.000 2.127 28 D HA -0.152 4.488 4.640 0.000 0.000 0.190 28 D C 2.077 178.387 176.300 0.018 0.000 1.000 28 D CA 1.729 55.739 54.000 0.017 0.000 0.839 28 D CB -0.751 40.053 40.800 0.006 0.000 0.955 28 D HN 0.160 nan 8.370 nan 0.000 0.446 29 V N 0.988 120.883 119.914 -0.031 0.000 2.282 29 V HA -0.258 3.862 4.120 0.000 0.000 0.249 29 V C 2.222 178.324 176.094 0.013 0.000 1.057 29 V CA 2.010 64.261 62.300 -0.082 0.000 1.032 29 V CB -0.483 31.164 31.823 -0.294 0.000 0.645 29 V HN 0.274 nan 8.190 nan 0.000 0.447 30 E N -0.618 119.599 120.200 0.027 0.000 2.208 30 E HA -0.118 4.232 4.350 0.000 0.000 0.193 30 E C 2.114 178.833 176.600 0.199 0.000 0.988 30 E CA 0.999 57.499 56.400 0.166 0.000 0.828 30 E CB -0.095 29.676 29.700 0.118 0.000 0.763 30 E HN 0.646 nan 8.360 nan 0.000 0.478 31 I N 1.554 122.194 120.570 0.118 0.000 2.090 31 I HA -0.333 3.837 4.170 0.000 0.000 0.236 31 I C 2.315 178.521 176.117 0.149 0.000 1.064 31 I CA 1.476 62.836 61.300 0.100 0.000 1.324 31 I CB 0.038 38.074 38.000 0.060 0.000 1.044 31 I HN -0.040 nan 8.210 nan 0.000 0.399 32 K N -0.347 120.151 120.400 0.164 0.000 2.059 32 K HA -0.352 3.968 4.320 0.000 0.000 0.212 32 K C 2.209 179.037 176.600 0.381 0.000 1.050 32 K CA 2.328 58.748 56.287 0.221 0.000 0.927 32 K CB -0.618 31.998 32.500 0.194 0.000 0.714 32 K HN 0.482 nan 8.250 nan 0.000 0.447 33 H N 1.108 120.343 119.070 0.275 0.000 2.319 33 H HA -0.109 4.447 4.556 0.000 0.000 0.297 33 H C 1.315 176.904 175.328 0.435 0.000 1.097 33 H CA 2.157 58.439 56.048 0.390 0.000 1.285 33 H CB 0.128 30.047 29.762 0.263 0.000 1.368 33 H HN 0.108 nan 8.280 nan 0.000 0.495 34 K N 0.349 120.887 120.400 0.229 0.000 2.393 34 K HA 0.077 4.397 4.320 0.000 0.000 0.193 34 K C 0.651 177.244 176.600 -0.012 0.000 1.026 34 K CA -0.117 56.214 56.287 0.074 0.000 1.064 34 K CB 0.528 33.051 32.500 0.038 0.000 0.833 34 K HN 0.198 nan 8.250 nan 0.000 0.521 35 K N 1.679 122.051 120.400 -0.047 0.000 2.339 35 K HA -0.018 4.302 4.320 0.000 0.000 0.260 35 K C -0.109 176.168 176.600 -0.538 0.000 0.989 35 K CA 0.557 56.715 56.287 -0.216 0.000 0.888 35 K CB 0.292 32.698 32.500 -0.157 0.000 0.983 35 K HN -0.049 nan 8.250 nan 0.000 0.515 36 K N 1.943 122.105 120.400 -0.395 0.000 2.276 36 K HA 0.118 4.438 4.320 0.000 0.000 0.283 36 K C -0.547 175.787 176.600 -0.443 0.000 1.044 36 K CA -0.259 55.824 56.287 -0.340 0.000 0.944 36 K CB 0.563 32.966 32.500 -0.162 0.000 1.012 36 K HN 0.430 nan 8.250 nan 0.000 0.472 37 H N 2.225 121.303 119.070 0.014 0.000 2.489 37 H HA 0.202 4.758 4.556 0.000 0.000 0.343 37 H C -0.592 174.735 175.328 -0.003 0.000 1.086 37 H CA -0.816 55.221 56.048 -0.018 0.000 1.198 37 H CB 1.390 31.119 29.762 -0.055 0.000 1.490 37 H HN 0.304 nan 8.280 nan 0.000 0.504 38 K N 1.710 122.169 120.400 0.099 0.000 2.349 38 K HA 0.144 4.464 4.320 0.000 0.000 0.289 38 K C 0.284 176.936 176.600 0.086 0.000 1.064 38 K CA -0.235 56.091 56.287 0.065 0.000 0.947 38 K CB 0.618 33.132 32.500 0.024 0.000 1.007 38 K HN 0.440 nan 8.250 nan 0.000 0.478 39 C N 5.090 124.468 119.300 0.130 0.000 2.657 39 C HA 0.087 4.547 4.460 0.000 0.000 0.420 39 C C -0.940 174.120 174.990 0.116 0.000 1.323 39 C CA -1.440 57.672 59.018 0.156 0.000 1.894 39 C CB 0.077 27.945 27.740 0.214 0.000 2.681 39 C HN 0.736 nan 8.230 nan 0.000 0.613 40 P HA -0.062 nan 4.420 nan 0.000 0.215 40 P C 1.716 178.995 177.300 -0.035 0.000 1.157 40 P CA 0.943 64.077 63.100 0.057 0.000 0.856 40 P CB 0.013 31.779 31.700 0.110 0.000 0.786 41 V N 0.592 120.411 119.914 -0.158 0.000 2.214 41 V HA -0.256 3.864 4.120 0.000 0.000 0.245 41 V C 2.111 178.155 176.094 -0.084 0.000 1.047 41 V CA 2.159 64.295 62.300 -0.273 0.000 0.998 41 V CB -1.189 30.340 31.823 -0.491 0.000 0.633 41 V HN 0.296 nan 8.190 nan 0.000 0.446 42 C N -0.221 119.084 119.300 0.009 0.000 2.511 42 C HA 0.682 5.142 4.460 0.000 0.000 0.308 42 C C 1.829 176.886 174.990 0.112 0.000 2.522 42 C CA 0.154 59.223 59.018 0.085 0.000 1.834 42 C CB 0.262 28.110 27.740 0.180 0.000 1.945 42 C HN 0.580 nan 8.230 nan 0.000 0.472 43 G N -1.639 107.272 108.800 0.185 0.000 3.443 43 G HA2 0.301 4.261 3.960 0.000 0.000 0.252 43 G HA3 0.301 4.261 3.960 0.000 0.000 0.252 43 G C -0.113 174.892 174.900 0.175 0.000 1.015 43 G CA 0.004 45.191 45.100 0.146 0.000 0.891 43 G HN 0.514 nan 8.290 nan 0.000 0.510 44 F N 2.087 122.035 119.950 -0.003 0.000 2.529 44 F HA 0.285 4.812 4.527 -0.000 0.000 0.365 44 F C 1.167 176.960 175.800 -0.013 0.000 1.102 44 F CA -0.072 57.899 58.000 -0.049 0.000 1.271 44 F CB 1.045 39.947 39.000 -0.163 0.000 1.120 44 F HN -0.161 nan 8.300 nan 0.000 0.579 45 K N 5.113 125.453 120.400 -0.099 0.000 2.449 45 K HA 0.074 4.394 4.320 0.000 0.000 0.237 45 K C -0.118 176.503 176.600 0.036 0.000 1.265 45 K CA 0.267 56.529 56.287 -0.043 0.000 1.193 45 K CB -0.136 32.282 32.500 -0.136 0.000 1.515 45 K HN 0.515 nan 8.250 nan 0.000 0.259 46 K N 1.777 122.263 120.400 0.143 0.000 3.123 46 K HA 0.236 4.556 4.320 0.000 0.000 0.209 46 K C -0.603 176.110 176.600 0.187 0.000 1.132 46 K CA -0.189 56.200 56.287 0.170 0.000 0.992 46 K CB 0.685 33.326 32.500 0.234 0.000 0.773 46 K HN 0.175 nan 8.250 nan 0.000 0.458 47 L N 1.517 122.860 121.223 0.200 0.000 2.307 47 L HA 0.474 4.814 4.340 0.000 0.000 0.284 47 L C -0.122 176.952 176.870 0.340 0.000 1.023 47 L CA -0.564 54.435 54.840 0.265 0.000 0.810 47 L CB 1.259 43.480 42.059 0.269 0.000 1.231 47 L HN 0.032 nan 8.230 nan 0.000 0.423 48 K N 2.660 123.262 120.400 0.337 0.000 2.482 48 K HA 0.454 4.774 4.320 0.000 0.000 0.257 48 K C -0.972 175.786 176.600 0.264 0.000 0.969 48 K CA -1.052 55.416 56.287 0.300 0.000 0.842 48 K CB 2.994 35.572 32.500 0.131 0.000 1.359 48 K HN 0.428 nan 8.250 nan 0.000 0.441 49 R N 0.933 121.415 120.500 -0.030 0.000 2.340 49 R HA 0.240 4.580 4.340 0.000 0.000 0.300 49 R C 0.163 176.265 176.300 -0.330 0.000 1.069 49 R CA 0.335 56.094 56.100 -0.567 0.000 0.984 49 R CB 1.189 30.832 30.300 -1.095 0.000 1.003 49 R HN 0.880 nan 8.270 nan 0.000 0.459 50 A N 3.234 125.871 122.820 -0.305 0.000 2.044 50 A HA 0.295 4.615 4.320 0.000 0.000 0.213 50 A C 0.719 178.193 177.584 -0.183 0.000 1.169 50 A CA 0.965 52.896 52.037 -0.176 0.000 0.724 50 A CB 0.384 19.318 19.000 -0.110 0.000 0.840 50 A HN 0.817 nan 8.150 nan 0.000 0.463 51 G N -2.146 106.496 108.800 -0.263 0.000 2.428 51 G HA2 0.390 4.350 3.960 0.000 0.000 0.304 51 G HA3 0.390 4.350 3.960 0.000 0.000 0.304 51 G C -0.893 173.845 174.900 -0.269 0.000 1.303 51 G CA -0.003 44.976 45.100 -0.202 0.000 0.825 51 G HN 0.027 nan 8.290 nan 0.000 0.484 52 T N 1.354 115.786 114.554 -0.203 0.000 2.695 52 T HA 0.369 4.719 4.350 0.000 0.000 0.264 52 T C 1.587 176.147 174.700 -0.234 0.000 0.993 52 T CA 2.087 64.047 62.100 -0.234 0.000 1.248 52 T CB -0.241 68.526 68.868 -0.167 0.000 0.946 52 T HN 2.269 nan 8.240 nan 0.000 0.526 53 G N 3.704 112.327 108.800 -0.295 0.000 2.155 53 G HA2 -0.247 3.713 3.960 0.000 0.000 0.257 53 G HA3 -0.247 3.713 3.960 0.000 0.000 0.257 53 G C 0.116 174.952 174.900 -0.107 0.000 0.983 53 G CA -0.250 44.773 45.100 -0.128 0.000 0.676 53 G HN 0.721 nan 8.290 nan 0.000 0.528 54 I N -0.406 119.955 120.570 -0.349 0.000 2.406 54 I HA 0.612 4.782 4.170 0.000 0.000 0.290 54 I C -0.279 175.621 176.117 -0.361 0.000 0.999 54 I CA -1.022 60.148 61.300 -0.216 0.000 1.124 54 I CB 1.072 38.976 38.000 -0.161 0.000 1.289 54 I HN 0.104 nan 8.210 nan 0.000 0.441 55 W N 6.572 127.825 121.300 -0.077 0.000 2.844 55 W HA 0.748 5.408 4.660 -0.000 0.000 0.340 55 W C -0.366 176.104 176.519 -0.081 0.000 1.093 55 W CA -0.509 56.798 57.345 -0.064 0.000 1.212 55 W CB 1.485 30.909 29.460 -0.061 0.000 1.422 55 W HN 0.147 nan 8.180 nan 0.000 0.515 56 M N 1.774 121.496 119.600 0.204 0.000 2.575 56 M HA 0.450 4.930 4.480 0.000 0.000 0.284 56 M C -1.434 174.967 176.300 0.169 0.000 1.253 56 M CA -0.612 54.760 55.300 0.119 0.000 0.861 56 M CB 2.224 34.860 32.600 0.061 0.000 1.733 56 M HN 0.549 nan 8.290 nan 0.000 0.462 57 C N 1.726 121.127 119.300 0.169 0.000 2.255 57 C HA 0.559 5.019 4.460 0.000 0.000 0.326 57 C C 1.549 176.639 174.990 0.166 0.000 1.258 57 C CA -0.214 58.925 59.018 0.202 0.000 1.676 57 C CB -0.128 27.760 27.740 0.246 0.000 2.314 57 C HN 1.058 nan 8.230 nan 0.000 0.509 58 G N 2.213 111.110 108.800 0.162 0.000 2.598 58 G HA2 -0.142 3.818 3.960 0.000 0.000 0.215 58 G HA3 -0.142 3.818 3.960 0.000 0.000 0.215 58 G C 1.256 176.247 174.900 0.152 0.000 1.131 58 G CA 0.949 46.127 45.100 0.130 0.000 0.785 58 G HN 0.924 nan 8.290 nan 0.000 0.539 59 H N 0.272 119.382 119.070 0.066 0.000 2.276 59 H HA -0.064 4.492 4.556 -0.000 0.000 0.307 59 H C 2.398 177.726 175.328 0.001 0.000 1.061 59 H CA 1.745 57.801 56.048 0.013 0.000 1.336 59 H CB -0.469 29.286 29.762 -0.012 0.000 1.396 59 H HN 0.246 nan 8.280 nan 0.000 0.503 60 C N 0.027 119.317 119.300 -0.017 0.000 2.906 60 C HA 0.539 4.999 4.460 0.000 0.000 0.274 60 C C 1.930 176.940 174.990 0.033 0.000 1.257 60 C CA 0.421 59.391 59.018 -0.081 0.000 1.695 60 C CB -0.604 27.114 27.740 -0.037 0.000 1.958 60 C HN 0.869 nan 8.230 nan 0.000 0.619 61 G N 0.328 109.173 108.800 0.075 0.000 2.196 61 G HA2 -0.360 3.600 3.960 0.000 0.000 0.268 61 G HA3 -0.360 3.600 3.960 0.000 0.000 0.268 61 G C -0.057 174.917 174.900 0.123 0.000 0.975 61 G CA 0.609 45.758 45.100 0.082 0.000 0.648 61 G HN 0.996 nan 8.290 nan 0.000 0.538 62 Y N 1.724 122.046 120.300 0.038 0.000 2.677 62 Y HA 0.383 4.933 4.550 0.000 0.000 0.335 62 Y C 0.799 176.738 175.900 0.065 0.000 1.162 62 Y CA 0.050 58.176 58.100 0.044 0.000 1.483 62 Y CB 0.327 38.815 38.460 0.046 0.000 1.209 62 Y HN 0.189 nan 8.280 nan 0.000 0.528 63 K N 8.700 128.860 120.400 -0.401 0.000 2.281 63 K HA 0.406 4.726 4.320 0.000 0.000 0.272 63 K C -0.952 175.321 176.600 -0.546 0.000 1.048 63 K CA -0.517 55.572 56.287 -0.329 0.000 0.898 63 K CB 0.133 32.542 32.500 -0.152 0.000 1.128 63 K HN 0.775 nan 8.250 nan 0.000 0.460 64 I N 0.885 121.215 120.570 -0.399 0.000 2.676 64 I HA 0.529 4.699 4.170 0.000 0.000 0.309 64 I C -0.129 175.984 176.117 -0.007 0.000 0.990 64 I CA -1.279 59.865 61.300 -0.259 0.000 1.168 64 I CB 1.875 39.792 38.000 -0.137 0.000 1.343 64 I HN 0.427 nan 8.210 nan 0.000 0.482 65 A N 2.891 125.718 122.820 0.013 0.000 2.260 65 A HA 0.810 5.130 4.320 0.000 0.000 0.308 65 A C 0.149 177.791 177.584 0.097 0.000 1.254 65 A CA -0.013 52.065 52.037 0.068 0.000 0.874 65 A CB 0.175 19.194 19.000 0.031 0.000 1.153 65 A HN 1.048 nan 8.150 nan 0.000 0.527 66 G N 0.999 109.925 108.800 0.210 0.000 3.166 66 G HA2 0.639 4.599 3.960 0.000 0.000 0.267 66 G HA3 0.639 4.599 3.960 0.000 0.000 0.267 66 G C 0.335 175.363 174.900 0.213 0.000 1.256 66 G CA -0.043 45.125 45.100 0.114 0.000 0.859 66 G HN 1.112 nan 8.290 nan 0.000 0.590 67 G N -1.603 107.307 108.800 0.184 0.000 2.583 67 G HA2 0.304 4.264 3.960 0.000 0.000 0.275 67 G HA3 0.304 4.264 3.960 0.000 0.000 0.275 67 G C 0.983 176.038 174.900 0.259 0.000 1.342 67 G CA 0.544 45.755 45.100 0.185 0.000 1.030 67 G HN 0.688 nan 8.290 nan 0.000 0.520 68 C N -2.094 117.219 119.300 0.022 0.000 2.504 68 C HA 0.192 4.652 4.460 0.000 0.000 0.279 68 C C 1.663 176.409 174.990 -0.407 0.000 1.358 68 C CA 0.400 59.200 59.018 -0.365 0.000 1.747 68 C CB -1.041 26.173 27.740 -0.877 0.000 2.037 68 C HN 0.629 nan 8.230 nan 0.000 0.503 69 Y N -0.217 120.247 120.300 0.272 0.000 2.563 69 Y HA 0.313 4.863 4.550 -0.000 0.000 0.250 69 Y C 0.612 176.972 175.900 0.766 0.000 1.126 69 Y CA -0.192 58.099 58.100 0.320 0.000 1.231 69 Y CB -0.032 38.382 38.460 -0.076 0.000 1.288 69 Y HN 0.304 nan 8.280 nan 0.000 0.537 70 Q N 1.519 121.770 119.800 0.752 0.000 2.372 70 Q HA 0.274 4.614 4.340 0.000 0.000 0.273 70 Q C -2.220 173.538 176.000 -0.403 0.000 1.078 70 Q CA -2.304 53.584 55.803 0.142 0.000 0.806 70 Q CB 2.676 31.447 28.738 0.056 0.000 1.332 70 Q HN -0.168 nan 8.270 nan 0.000 0.435 71 P HA -0.134 nan 4.420 nan 0.000 0.219 71 P C -0.563 176.343 177.300 -0.657 0.000 1.150 71 P CA 1.124 63.180 63.100 -1.739 0.000 0.814 71 P CB 0.646 31.360 31.700 -1.643 0.000 0.787 72 E N -0.080 119.866 120.200 -0.423 0.000 2.210 72 E HA 0.347 4.697 4.350 0.000 0.000 0.266 72 E C -0.295 176.245 176.600 -0.099 0.000 0.883 72 E CA -0.590 55.692 56.400 -0.197 0.000 0.761 72 E CB 1.824 31.431 29.700 -0.156 0.000 1.156 72 E HN -0.030 nan 8.360 nan 0.000 0.412 73 T N -1.471 113.055 114.554 -0.046 0.000 2.823 73 T HA 0.184 4.534 4.350 0.000 0.000 0.279 73 T C 1.316 176.014 174.700 -0.004 0.000 0.998 73 T CA -0.806 61.291 62.100 -0.005 0.000 0.994 73 T CB 1.348 70.224 68.868 0.015 0.000 0.960 73 T HN 0.162 nan 8.240 nan 0.000 0.448 74 V N 2.404 122.321 119.914 0.005 0.000 2.409 74 V HA -0.292 3.828 4.120 0.000 0.000 0.261 74 V C 2.890 178.986 176.094 0.004 0.000 1.099 74 V CA 2.559 64.862 62.300 0.005 0.000 1.100 74 V CB -1.590 30.240 31.823 0.011 0.000 0.677 74 V HN 1.072 nan 8.190 nan 0.000 0.460 75 A N -0.006 122.818 122.820 0.007 0.000 2.030 75 A HA 0.214 4.534 4.320 0.000 0.000 0.215 75 A C 2.355 179.941 177.584 0.002 0.000 1.164 75 A CA 1.155 53.196 52.037 0.006 0.000 0.697 75 A CB -0.751 18.255 19.000 0.010 0.000 0.827 75 A HN 0.525 nan 8.150 nan 0.000 0.457 76 G N 0.307 109.106 108.800 -0.001 0.000 2.432 76 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 76 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 76 G C 1.603 176.498 174.900 -0.008 0.000 1.135 76 G CA 1.034 46.131 45.100 -0.006 0.000 0.767 76 G HN 0.573 nan 8.290 nan 0.000 0.550 77 K N 0.550 120.944 120.400 -0.010 0.000 2.155 77 K HA 0.161 4.481 4.320 0.000 0.000 0.203 77 K C 2.837 179.435 176.600 -0.004 0.000 1.052 77 K CA 0.782 57.063 56.287 -0.009 0.000 0.948 77 K CB -0.119 32.374 32.500 -0.011 0.000 0.728 77 K HN 0.245 nan 8.250 nan 0.000 0.448 78 A N 1.232 124.051 122.820 -0.001 0.000 2.067 78 A HA -0.086 4.234 4.320 0.000 0.000 0.219 78 A C 2.302 179.887 177.584 0.001 0.000 1.158 78 A CA 1.053 53.091 52.037 0.001 0.000 0.661 78 A CB -0.512 18.490 19.000 0.002 0.000 0.801 78 A HN 0.043 nan 8.150 nan 0.000 0.452 79 V N 0.132 120.047 119.914 0.001 0.000 2.237 79 V HA -0.359 3.761 4.120 0.000 0.000 0.245 79 V C 2.607 178.703 176.094 0.003 0.000 1.046 79 V CA 2.300 64.602 62.300 0.003 0.000 1.007 79 V CB -0.860 30.966 31.823 0.004 0.000 0.638 79 V HN 0.601 nan 8.190 nan 0.000 0.445 80 M N -0.266 119.335 119.600 0.001 0.000 2.103 80 M HA -0.307 4.173 4.480 0.000 0.000 0.255 80 M C 2.121 178.421 176.300 0.001 0.000 1.074 80 M CA 2.198 57.498 55.300 0.001 0.000 1.090 80 M CB -0.743 31.856 32.600 -0.001 0.000 1.325 80 M HN 0.362 nan 8.290 nan 0.000 0.403 81 K N 0.751 121.151 120.400 0.000 0.000 1.969 81 K HA 0.081 4.401 4.320 0.000 0.000 0.220 81 K C 1.299 177.900 176.600 0.001 0.000 1.040 81 K CA 0.782 57.070 56.287 0.000 0.000 0.981 81 K CB -0.800 31.700 32.500 0.000 0.000 0.746 81 K HN 0.303 nan 8.250 nan 0.000 0.444 82 A N 0.000 122.821 122.820 0.002 0.000 2.254 82 A HA 0.000 4.320 4.320 0.000 0.000 0.244 82 A CA 0.000 52.038 52.037 0.002 0.000 0.836 82 A CB 0.000 19.002 19.000 0.003 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486