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 1qvg_1_Y 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 0.000 176.195 176.300 -0.176 0.000 0.000 10 R CA 0.000 56.051 56.100 -0.081 0.000 0.000 10 R CB 0.000 30.274 30.300 -0.043 0.000 0.000 11 T N 0.116 114.572 114.554 -0.163 0.000 2.977 11 T HA -0.037 4.313 4.350 -0.000 0.000 0.271 11 T C 1.651 176.225 174.700 -0.210 0.000 1.105 11 T CA 1.809 63.762 62.100 -0.245 0.000 1.116 11 T CB -0.931 67.931 68.868 -0.010 0.000 0.878 11 T HN 0.597 nan 8.240 nan 0.000 0.509 12 G N 2.106 110.839 108.800 -0.111 0.000 2.532 12 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.222 12 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.222 12 G C 1.554 176.421 174.900 -0.056 0.000 1.102 12 G CA 1.091 46.159 45.100 -0.054 0.000 0.742 12 G HN 0.668 nan 8.290 nan 0.000 0.577 13 R N -0.583 119.826 120.500 -0.153 0.000 2.148 13 R HA 0.083 4.423 4.340 -0.000 0.000 0.227 13 R C 1.902 178.255 176.300 0.089 0.000 1.103 13 R CA 1.029 57.078 56.100 -0.085 0.000 0.983 13 R CB -0.766 29.436 30.300 -0.164 0.000 0.874 13 R HN 0.409 nan 8.270 nan 0.000 0.451 14 F N 2.149 122.152 119.950 0.089 0.000 2.771 14 F HA 0.077 4.604 4.527 0.000 0.000 0.299 14 F C 1.838 177.626 175.800 -0.020 0.000 1.177 14 F CA -0.003 58.069 58.000 0.120 0.000 1.450 14 F CB -0.166 38.984 39.000 0.250 0.000 1.114 14 F HN 0.407 nan 8.300 nan 0.000 0.587 15 G N 2.098 110.985 108.800 0.146 0.000 2.582 15 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.288 15 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.288 15 G C -1.825 173.088 174.900 0.021 0.000 1.247 15 G CA 0.052 45.181 45.100 0.049 0.000 0.972 15 G HN 0.218 nan 8.290 nan 0.000 0.557 16 P HA 0.281 nan 4.420 nan 0.000 0.254 16 P C 0.229 177.449 177.300 -0.134 0.000 1.620 16 P CA -0.100 62.968 63.100 -0.052 0.000 1.050 16 P CB 0.164 31.839 31.700 -0.042 0.000 1.539 17 R N -0.681 119.659 120.500 -0.266 0.000 2.573 17 R HA 0.408 4.748 4.340 -0.000 0.000 0.272 17 R C 0.239 176.158 176.300 -0.635 0.000 1.009 17 R CA -0.536 55.189 56.100 -0.625 0.000 1.059 17 R CB 0.510 30.110 30.300 -1.167 0.000 1.112 17 R HN 0.052 nan 8.270 nan 0.000 0.517 18 Y N -1.056 119.192 120.300 -0.087 0.000 4.539 18 Y HA -0.316 4.234 4.550 -0.000 0.000 0.310 18 Y C 0.829 176.694 175.900 -0.058 0.000 1.063 18 Y CA 0.560 58.590 58.100 -0.116 0.000 1.767 18 Y CB -1.671 36.641 38.460 -0.247 0.000 0.963 18 Y HN 1.060 nan 8.280 nan 0.000 0.425 19 G N -0.073 108.764 108.800 0.062 0.000 2.746 19 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.685 19 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.685 19 G C 0.297 175.238 174.900 0.070 0.000 1.350 19 G CA -0.400 44.730 45.100 0.050 0.000 0.837 19 G HN 0.306 nan 8.290 nan 0.000 0.564 20 L N 0.390 121.642 121.223 0.048 0.000 1.921 20 L HA -0.096 4.244 4.340 -0.000 0.000 0.219 20 L C 3.143 180.045 176.870 0.052 0.000 1.081 20 L CA 2.361 57.231 54.840 0.049 0.000 0.771 20 L CB -0.629 41.449 42.059 0.031 0.000 0.888 20 L HN 0.800 nan 8.230 nan 0.000 0.433 21 K N 0.040 120.462 120.400 0.036 0.000 2.071 21 K HA -0.271 4.049 4.320 -0.000 0.000 0.217 21 K C 1.977 178.599 176.600 0.036 0.000 1.054 21 K CA 2.001 58.305 56.287 0.029 0.000 0.937 21 K CB -0.516 31.994 32.500 0.017 0.000 0.719 21 K HN 0.237 nan 8.250 nan 0.000 0.454 22 I N 1.150 121.745 120.570 0.042 0.000 2.068 22 I HA -0.396 3.774 4.170 -0.000 0.000 0.238 22 I C 2.685 178.855 176.117 0.087 0.000 1.046 22 I CA 1.929 63.253 61.300 0.039 0.000 1.306 22 I CB -0.420 37.597 38.000 0.028 0.000 1.023 22 I HN 0.308 nan 8.210 nan 0.000 0.399 23 R N 0.429 121.026 120.500 0.162 0.000 2.115 23 R HA -0.072 4.268 4.340 -0.000 0.000 0.230 23 R C 2.049 178.429 176.300 0.133 0.000 1.111 23 R CA 1.207 57.457 56.100 0.249 0.000 0.976 23 R CB -1.085 29.445 30.300 0.383 0.000 0.870 23 R HN 0.185 nan 8.270 nan 0.000 0.445 24 V N 1.892 121.858 119.914 0.085 0.000 2.332 24 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 24 V C 2.446 178.558 176.094 0.029 0.000 1.055 24 V CA 1.977 64.306 62.300 0.049 0.000 1.038 24 V CB -0.532 31.312 31.823 0.036 0.000 0.651 24 V HN 0.369 nan 8.190 nan 0.000 0.450 25 R N -0.840 119.672 120.500 0.021 0.000 2.235 25 R HA -0.045 4.295 4.340 -0.000 0.000 0.213 25 R C 2.079 178.360 176.300 -0.032 0.000 1.059 25 R CA 0.800 56.894 56.100 -0.012 0.000 0.997 25 R CB -0.238 30.046 30.300 -0.026 0.000 0.884 25 R HN 0.410 nan 8.270 nan 0.000 0.462 26 V N 0.644 120.562 119.914 0.007 0.000 2.346 26 V HA -0.159 3.961 4.120 -0.000 0.000 0.244 26 V C 2.373 178.453 176.094 -0.023 0.000 1.037 26 V CA 1.880 64.177 62.300 -0.004 0.000 1.029 26 V CB -0.466 31.431 31.823 0.122 0.000 0.663 26 V HN 0.347 nan 8.190 nan 0.000 0.454 27 A N 0.068 122.887 122.820 -0.002 0.000 1.845 27 A HA -0.247 4.073 4.320 -0.000 0.000 0.215 27 A C 1.991 179.579 177.584 0.007 0.000 1.195 27 A CA 2.050 54.084 52.037 -0.005 0.000 0.616 27 A CB -0.846 18.155 19.000 0.002 0.000 0.832 27 A HN 0.503 nan 8.150 nan 0.000 0.443 28 D N -0.179 120.225 120.400 0.007 0.000 2.205 28 D HA -0.178 4.462 4.640 -0.000 0.000 0.190 28 D C 2.065 178.375 176.300 0.017 0.000 1.002 28 D CA 1.962 55.970 54.000 0.013 0.000 0.848 28 D CB -0.876 39.927 40.800 0.004 0.000 0.975 28 D HN 0.144 nan 8.370 nan 0.000 0.449 29 V N 1.028 120.923 119.914 -0.032 0.000 2.324 29 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 29 V C 2.205 178.310 176.094 0.018 0.000 1.060 29 V CA 1.994 64.251 62.300 -0.071 0.000 1.042 29 V CB -0.483 31.171 31.823 -0.283 0.000 0.650 29 V HN 0.288 nan 8.190 nan 0.000 0.450 30 E N -0.810 119.402 120.200 0.020 0.000 2.299 30 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 30 E C 2.114 178.831 176.600 0.196 0.000 0.998 30 E CA 0.756 57.243 56.400 0.145 0.000 0.851 30 E CB 0.021 29.767 29.700 0.076 0.000 0.795 30 E HN 0.635 nan 8.360 nan 0.000 0.492 31 I N 1.255 121.896 120.570 0.118 0.000 2.233 31 I HA -0.240 3.930 4.170 -0.000 0.000 0.243 31 I C 2.288 178.489 176.117 0.141 0.000 1.093 31 I CA 1.140 62.499 61.300 0.099 0.000 1.380 31 I CB 0.135 38.168 38.000 0.055 0.000 1.067 31 I HN -0.061 nan 8.210 nan 0.000 0.413 32 K N -0.304 120.195 120.400 0.166 0.000 2.063 32 K HA -0.300 4.020 4.320 -0.000 0.000 0.208 32 K C 2.179 178.998 176.600 0.366 0.000 1.048 32 K CA 1.918 58.334 56.287 0.214 0.000 0.928 32 K CB -0.433 32.180 32.500 0.188 0.000 0.713 32 K HN 0.408 nan 8.250 nan 0.000 0.442 33 H N 1.139 120.375 119.070 0.276 0.000 2.390 33 H HA -0.082 4.474 4.556 0.000 0.000 0.298 33 H C 0.972 176.563 175.328 0.439 0.000 1.106 33 H CA 1.876 58.165 56.048 0.402 0.000 1.297 33 H CB 0.226 30.165 29.762 0.295 0.000 1.375 33 H HN 0.037 nan 8.280 nan 0.000 0.509 34 K N 0.197 120.743 120.400 0.245 0.000 2.372 34 K HA 0.111 4.431 4.320 -0.000 0.000 0.200 34 K C 0.337 176.929 176.600 -0.014 0.000 1.022 34 K CA -0.188 56.152 56.287 0.088 0.000 1.125 34 K CB 0.742 33.285 32.500 0.070 0.000 0.855 34 K HN 0.183 nan 8.250 nan 0.000 0.524 35 K N 1.513 121.872 120.400 -0.070 0.000 2.234 35 K HA 0.064 4.384 4.320 -0.000 0.000 0.251 35 K C -0.104 176.125 176.600 -0.619 0.000 1.011 35 K CA 0.296 56.419 56.287 -0.274 0.000 0.889 35 K CB 0.408 32.791 32.500 -0.195 0.000 1.011 35 K HN -0.082 nan 8.250 nan 0.000 0.505 36 K N 2.043 122.191 120.400 -0.421 0.000 2.297 36 K HA 0.127 4.447 4.320 -0.000 0.000 0.286 36 K C -0.510 175.837 176.600 -0.422 0.000 1.053 36 K CA -0.267 55.821 56.287 -0.331 0.000 0.940 36 K CB 0.554 32.960 32.500 -0.157 0.000 1.019 36 K HN 0.430 nan 8.250 nan 0.000 0.475 37 H N 1.989 121.058 119.070 -0.001 0.000 2.524 37 H HA 0.226 4.782 4.556 0.000 0.000 0.353 37 H C -0.522 174.796 175.328 -0.018 0.000 1.136 37 H CA -0.805 55.221 56.048 -0.038 0.000 1.193 37 H CB 1.491 31.198 29.762 -0.091 0.000 1.558 37 H HN 0.298 nan 8.280 nan 0.000 0.515 38 K N 1.480 121.934 120.400 0.090 0.000 2.316 38 K HA 0.149 4.469 4.320 -0.000 0.000 0.289 38 K C 0.209 176.853 176.600 0.072 0.000 1.070 38 K CA -0.270 56.047 56.287 0.051 0.000 0.928 38 K CB 0.691 33.197 32.500 0.009 0.000 1.039 38 K HN 0.441 nan 8.250 nan 0.000 0.480 39 C N 5.256 124.624 119.300 0.114 0.000 2.634 39 C HA 0.063 4.523 4.460 -0.000 0.000 0.417 39 C C -0.960 174.085 174.990 0.092 0.000 1.334 39 C CA -1.321 57.782 59.018 0.140 0.000 1.829 39 C CB 0.003 27.856 27.740 0.189 0.000 2.665 39 C HN 0.737 nan 8.230 nan 0.000 0.614 40 P HA -0.057 nan 4.420 nan 0.000 0.215 40 P C 1.689 178.942 177.300 -0.079 0.000 1.157 40 P CA 0.921 64.046 63.100 0.041 0.000 0.856 40 P CB 0.038 31.828 31.700 0.149 0.000 0.786 41 V N 0.473 120.239 119.914 -0.248 0.000 2.221 41 V HA -0.216 3.904 4.120 -0.000 0.000 0.240 41 V C 2.132 178.157 176.094 -0.116 0.000 1.041 41 V CA 2.029 64.126 62.300 -0.338 0.000 0.991 41 V CB -1.142 30.322 31.823 -0.600 0.000 0.634 41 V HN 0.281 nan 8.190 nan 0.000 0.450 42 C N 0.118 119.404 119.300 -0.023 0.000 2.511 42 C HA 0.631 5.091 4.460 -0.000 0.000 0.308 42 C C 1.846 176.896 174.990 0.101 0.000 2.522 42 C CA 0.188 59.250 59.018 0.073 0.000 1.834 42 C CB 0.160 28.005 27.740 0.176 0.000 1.945 42 C HN 0.594 nan 8.230 nan 0.000 0.472 43 G N -1.442 107.464 108.800 0.178 0.000 3.342 43 G HA2 0.329 4.289 3.960 -0.000 0.000 0.252 43 G HA3 0.329 4.289 3.960 -0.000 0.000 0.252 43 G C -0.123 174.859 174.900 0.135 0.000 1.011 43 G CA -0.000 45.176 45.100 0.126 0.000 0.869 43 G HN 0.505 nan 8.290 nan 0.000 0.514 44 F N 1.771 121.715 119.950 -0.010 0.000 2.471 44 F HA 0.333 4.860 4.527 -0.000 0.000 0.353 44 F C 1.079 176.873 175.800 -0.010 0.000 1.113 44 F CA -0.221 57.750 58.000 -0.049 0.000 1.262 44 F CB 1.173 40.080 39.000 -0.156 0.000 1.146 44 F HN -0.175 nan 8.300 nan 0.000 0.578 45 K N 4.459 124.805 120.400 -0.090 0.000 2.502 45 K HA 0.135 4.455 4.320 -0.000 0.000 0.244 45 K C -0.269 176.364 176.600 0.055 0.000 1.249 45 K CA 0.153 56.422 56.287 -0.032 0.000 1.193 45 K CB -0.050 32.376 32.500 -0.124 0.000 1.674 45 K HN 0.507 nan 8.250 nan 0.000 0.302 46 K N 1.902 122.392 120.400 0.151 0.000 3.165 46 K HA 0.235 4.555 4.320 -0.000 0.000 0.206 46 K C -0.648 176.067 176.600 0.192 0.000 1.123 46 K CA -0.203 56.188 56.287 0.173 0.000 0.978 46 K CB 0.693 33.333 32.500 0.233 0.000 0.749 46 K HN 0.186 nan 8.250 nan 0.000 0.454 47 L N 1.623 122.967 121.223 0.202 0.000 2.282 47 L HA 0.435 4.775 4.340 -0.000 0.000 0.288 47 L C -0.172 176.900 176.870 0.336 0.000 1.033 47 L CA -0.479 54.520 54.840 0.265 0.000 0.807 47 L CB 1.101 43.315 42.059 0.257 0.000 1.209 47 L HN 0.023 nan 8.230 nan 0.000 0.423 48 K N 3.220 123.816 120.400 0.327 0.000 2.422 48 K HA 0.386 4.706 4.320 -0.000 0.000 0.251 48 K C -0.722 176.024 176.600 0.243 0.000 0.933 48 K CA -1.022 55.442 56.287 0.295 0.000 0.798 48 K CB 2.854 35.436 32.500 0.136 0.000 1.238 48 K HN 0.454 nan 8.250 nan 0.000 0.428 49 R N 1.405 121.922 120.500 0.028 0.000 2.484 49 R HA 0.020 4.360 4.340 -0.000 0.000 0.293 49 R C 0.333 176.423 176.300 -0.350 0.000 1.023 49 R CA 0.447 56.176 56.100 -0.617 0.000 1.037 49 R CB 0.754 30.452 30.300 -1.003 0.000 0.951 49 R HN 0.887 nan 8.270 nan 0.000 0.418 50 A N 3.606 126.218 122.820 -0.347 0.000 1.997 50 A HA 0.259 4.579 4.320 -0.000 0.000 0.212 50 A C 0.826 178.290 177.584 -0.200 0.000 1.178 50 A CA 1.129 53.051 52.037 -0.193 0.000 0.698 50 A CB 0.347 19.269 19.000 -0.130 0.000 0.842 50 A HN 0.829 nan 8.150 nan 0.000 0.458 51 G N -2.070 106.556 108.800 -0.289 0.000 2.494 51 G HA2 0.397 4.357 3.960 -0.000 0.000 0.308 51 G HA3 0.397 4.357 3.960 -0.000 0.000 0.308 51 G C -0.985 173.746 174.900 -0.281 0.000 1.263 51 G CA 0.090 45.060 45.100 -0.216 0.000 0.840 51 G HN -0.010 nan 8.290 nan 0.000 0.479 52 T N 1.393 115.825 114.554 -0.204 0.000 2.751 52 T HA 0.399 4.749 4.350 -0.000 0.000 0.279 52 T C 1.495 176.053 174.700 -0.236 0.000 0.941 52 T CA 1.889 63.853 62.100 -0.227 0.000 1.192 52 T CB -0.028 68.744 68.868 -0.160 0.000 0.883 52 T HN 2.201 nan 8.240 nan 0.000 0.534 53 G N 3.824 112.447 108.800 -0.296 0.000 2.155 53 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.257 53 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.257 53 G C 0.122 174.919 174.900 -0.171 0.000 0.983 53 G CA -0.249 44.760 45.100 -0.151 0.000 0.676 53 G HN 0.718 nan 8.290 nan 0.000 0.528 54 I N -0.399 119.919 120.570 -0.420 0.000 2.378 54 I HA 0.599 4.769 4.170 -0.000 0.000 0.291 54 I C -0.255 175.566 176.117 -0.494 0.000 0.992 54 I CA -1.008 60.115 61.300 -0.296 0.000 1.154 54 I CB 1.023 38.902 38.000 -0.201 0.000 1.315 54 I HN 0.097 nan 8.210 nan 0.000 0.448 55 W N 6.732 127.988 121.300 -0.073 0.000 2.844 55 W HA 0.745 5.405 4.660 -0.000 0.000 0.340 55 W C -0.312 176.172 176.519 -0.059 0.000 1.093 55 W CA -0.540 56.773 57.345 -0.054 0.000 1.212 55 W CB 1.517 30.946 29.460 -0.052 0.000 1.422 55 W HN 0.174 nan 8.180 nan 0.000 0.515 56 M N 2.220 121.950 119.600 0.218 0.000 2.531 56 M HA 0.468 4.948 4.480 -0.000 0.000 0.286 56 M C -1.432 174.981 176.300 0.189 0.000 1.232 56 M CA -0.691 54.695 55.300 0.142 0.000 0.877 56 M CB 1.976 34.619 32.600 0.071 0.000 1.726 56 M HN 0.625 nan 8.290 nan 0.000 0.463 57 C N 2.624 122.041 119.300 0.195 0.000 2.223 57 C HA 0.561 5.021 4.460 -0.000 0.000 0.324 57 C C 1.586 176.679 174.990 0.172 0.000 1.196 57 C CA -0.112 59.034 59.018 0.212 0.000 1.628 57 C CB -0.587 27.306 27.740 0.254 0.000 2.229 57 C HN 1.076 nan 8.230 nan 0.000 0.486 58 G N 2.864 111.759 108.800 0.160 0.000 2.516 58 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.221 58 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.221 58 G C 1.244 176.230 174.900 0.142 0.000 1.107 58 G CA 1.471 46.647 45.100 0.126 0.000 0.747 58 G HN 0.942 nan 8.290 nan 0.000 0.567 59 H N 0.323 119.430 119.070 0.062 0.000 2.266 59 H HA -0.062 4.494 4.556 -0.000 0.000 0.308 59 H C 2.563 177.890 175.328 -0.002 0.000 1.057 59 H CA 1.790 57.842 56.048 0.008 0.000 1.330 59 H CB -0.598 29.156 29.762 -0.014 0.000 1.400 59 H HN 0.268 nan 8.280 nan 0.000 0.503 60 C N -0.365 118.885 119.300 -0.083 0.000 2.697 60 C HA 0.528 4.988 4.460 -0.000 0.000 0.267 60 C C 1.899 176.887 174.990 -0.003 0.000 1.278 60 C CA 0.338 59.273 59.018 -0.139 0.000 1.708 60 C CB -0.498 27.200 27.740 -0.069 0.000 1.860 60 C HN 0.878 nan 8.230 nan 0.000 0.589 61 G N -0.204 108.633 108.800 0.062 0.000 2.148 61 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 61 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 61 G C -0.162 174.827 174.900 0.149 0.000 0.981 61 G CA 0.410 45.559 45.100 0.082 0.000 0.670 61 G HN 0.858 nan 8.290 nan 0.000 0.528 62 Y N 1.195 121.516 120.300 0.035 0.000 2.526 62 Y HA 0.477 5.027 4.550 0.000 0.000 0.330 62 Y C 0.661 176.599 175.900 0.064 0.000 1.156 62 Y CA -0.190 57.937 58.100 0.044 0.000 1.419 62 Y CB 0.604 39.095 38.460 0.051 0.000 1.250 62 Y HN 0.138 nan 8.280 nan 0.000 0.540 63 K N 8.017 128.213 120.400 -0.340 0.000 2.367 63 K HA 0.462 4.782 4.320 -0.000 0.000 0.263 63 K C -1.320 174.960 176.600 -0.533 0.000 1.000 63 K CA -0.472 55.640 56.287 -0.292 0.000 0.891 63 K CB 0.356 32.769 32.500 -0.146 0.000 1.117 63 K HN 0.712 nan 8.250 nan 0.000 0.443 64 I N 0.916 121.277 120.570 -0.349 0.000 2.707 64 I HA 0.547 4.717 4.170 -0.000 0.000 0.309 64 I C -0.134 175.986 176.117 0.004 0.000 1.001 64 I CA -1.329 59.815 61.300 -0.259 0.000 1.129 64 I CB 2.004 39.928 38.000 -0.127 0.000 1.308 64 I HN 0.412 nan 8.210 nan 0.000 0.466 65 A N 3.112 125.936 122.820 0.007 0.000 2.269 65 A HA 0.795 5.115 4.320 -0.000 0.000 0.302 65 A C 0.187 177.840 177.584 0.115 0.000 1.266 65 A CA -0.036 52.041 52.037 0.067 0.000 0.894 65 A CB -0.072 18.940 19.000 0.020 0.000 1.147 65 A HN 1.020 nan 8.150 nan 0.000 0.537 66 G N 1.109 110.063 108.800 0.257 0.000 3.222 66 G HA2 0.641 4.601 3.960 -0.000 0.000 0.263 66 G HA3 0.641 4.601 3.960 -0.000 0.000 0.263 66 G C 0.368 175.413 174.900 0.240 0.000 1.312 66 G CA -0.088 45.112 45.100 0.166 0.000 0.934 66 G HN 1.072 nan 8.290 nan 0.000 0.577 67 G N -1.629 107.285 108.800 0.189 0.000 2.583 67 G HA2 0.294 4.254 3.960 -0.000 0.000 0.275 67 G HA3 0.294 4.254 3.960 -0.000 0.000 0.275 67 G C 0.985 176.034 174.900 0.248 0.000 1.342 67 G CA 0.495 45.699 45.100 0.173 0.000 1.030 67 G HN 0.650 nan 8.290 nan 0.000 0.520 68 C N -2.091 117.223 119.300 0.023 0.000 2.505 68 C HA 0.165 4.625 4.460 -0.000 0.000 0.279 68 C C 1.842 176.631 174.990 -0.334 0.000 1.316 68 C CA 0.507 59.331 59.018 -0.324 0.000 1.720 68 C CB -0.955 26.325 27.740 -0.767 0.000 2.050 68 C HN 0.624 nan 8.230 nan 0.000 0.493 69 Y N -0.233 120.259 120.300 0.320 0.000 2.500 69 Y HA 0.331 4.881 4.550 -0.000 0.000 0.246 69 Y C 0.642 176.960 175.900 0.696 0.000 1.146 69 Y CA -0.150 58.215 58.100 0.441 0.000 1.230 69 Y CB -0.001 38.503 38.460 0.073 0.000 1.214 69 Y HN 0.343 nan 8.280 nan 0.000 0.526 70 Q N 0.884 121.047 119.800 0.605 0.000 2.389 70 Q HA 0.259 4.599 4.340 -0.000 0.000 0.277 70 Q C -2.261 173.478 176.000 -0.435 0.000 1.082 70 Q CA -2.236 53.582 55.803 0.025 0.000 0.810 70 Q CB 2.760 31.502 28.738 0.007 0.000 1.374 70 Q HN -0.188 nan 8.270 nan 0.000 0.422 71 P HA -0.118 nan 4.420 nan 0.000 0.220 71 P C -0.552 176.410 177.300 -0.562 0.000 1.152 71 P CA 1.108 63.334 63.100 -1.458 0.000 0.812 71 P CB 0.674 31.504 31.700 -1.450 0.000 0.792 72 E N 0.007 119.982 120.200 -0.374 0.000 2.210 72 E HA 0.329 4.679 4.350 -0.000 0.000 0.266 72 E C -0.240 176.302 176.600 -0.097 0.000 0.883 72 E CA -0.564 55.728 56.400 -0.179 0.000 0.761 72 E CB 1.779 31.393 29.700 -0.142 0.000 1.156 72 E HN -0.009 nan 8.360 nan 0.000 0.412 73 T N -1.325 113.202 114.554 -0.045 0.000 2.824 73 T HA 0.182 4.532 4.350 -0.000 0.000 0.280 73 T C 1.388 176.085 174.700 -0.005 0.000 0.995 73 T CA -0.805 61.291 62.100 -0.006 0.000 1.009 73 T CB 1.372 70.249 68.868 0.015 0.000 0.955 73 T HN 0.158 nan 8.240 nan 0.000 0.452 74 V N 2.606 122.523 119.914 0.005 0.000 2.311 74 V HA -0.309 3.811 4.120 -0.000 0.000 0.259 74 V C 3.013 179.108 176.094 0.003 0.000 1.086 74 V CA 2.683 64.985 62.300 0.004 0.000 1.078 74 V CB -1.608 30.221 31.823 0.010 0.000 0.668 74 V HN 1.086 nan 8.190 nan 0.000 0.452 75 A N 0.143 122.967 122.820 0.007 0.000 1.929 75 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 75 A C 2.420 180.006 177.584 0.002 0.000 1.176 75 A CA 1.540 53.581 52.037 0.006 0.000 0.628 75 A CB -1.068 17.938 19.000 0.010 0.000 0.816 75 A HN 0.558 nan 8.150 nan 0.000 0.444 76 G N 0.061 108.861 108.800 -0.001 0.000 2.450 76 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 76 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 76 G C 1.631 176.527 174.900 -0.007 0.000 1.130 76 G CA 1.145 46.243 45.100 -0.005 0.000 0.760 76 G HN 0.600 nan 8.290 nan 0.000 0.557 77 K N 0.513 120.907 120.400 -0.009 0.000 2.103 77 K HA 0.174 4.494 4.320 -0.000 0.000 0.204 77 K C 2.860 179.458 176.600 -0.004 0.000 1.052 77 K CA 0.766 57.048 56.287 -0.009 0.000 0.945 77 K CB -0.143 32.350 32.500 -0.012 0.000 0.722 77 K HN 0.243 nan 8.250 nan 0.000 0.443 78 A N 1.229 124.049 122.820 -0.001 0.000 2.070 78 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 78 A C 2.293 179.878 177.584 0.002 0.000 1.159 78 A CA 1.140 53.177 52.037 0.001 0.000 0.656 78 A CB -0.555 18.447 19.000 0.002 0.000 0.800 78 A HN 0.051 nan 8.150 nan 0.000 0.453 79 V N 0.073 119.988 119.914 0.002 0.000 2.261 79 V HA -0.355 3.765 4.120 -0.000 0.000 0.246 79 V C 2.595 178.691 176.094 0.003 0.000 1.047 79 V CA 2.257 64.559 62.300 0.004 0.000 1.015 79 V CB -0.852 30.974 31.823 0.005 0.000 0.642 79 V HN 0.607 nan 8.190 nan 0.000 0.446 80 M N -0.178 119.424 119.600 0.002 0.000 2.151 80 M HA -0.330 4.150 4.480 -0.000 0.000 0.256 80 M C 2.198 178.500 176.300 0.002 0.000 1.072 80 M CA 2.327 57.628 55.300 0.002 0.000 1.090 80 M CB -0.803 31.797 32.600 0.000 0.000 1.294 80 M HN 0.302 nan 8.290 nan 0.000 0.415 81 K N 0.637 121.038 120.400 0.001 0.000 1.965 81 K HA -0.020 4.300 4.320 -0.000 0.000 0.218 81 K C 1.314 177.915 176.600 0.002 0.000 1.048 81 K CA 1.107 57.395 56.287 0.001 0.000 0.960 81 K CB -0.790 31.710 32.500 0.001 0.000 0.732 81 K HN 0.354 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 52.039 52.037 0.003 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