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 1k9m_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 0.000 176.203 176.300 -0.162 0.000 0.000 10 R CA 0.000 56.057 56.100 -0.071 0.000 0.000 10 R CB 0.000 30.281 30.300 -0.032 0.000 0.000 11 T N -0.035 114.439 114.554 -0.133 0.000 2.977 11 T HA 0.008 4.358 4.350 -0.000 0.000 0.271 11 T C 1.577 176.185 174.700 -0.153 0.000 1.105 11 T CA 1.616 63.604 62.100 -0.188 0.000 1.116 11 T CB -0.855 68.054 68.868 0.068 0.000 0.878 11 T HN 0.577 nan 8.240 nan 0.000 0.509 12 G N 2.062 110.809 108.800 -0.089 0.000 2.499 12 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.221 12 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.221 12 G C 1.524 176.395 174.900 -0.047 0.000 1.109 12 G CA 0.873 45.949 45.100 -0.040 0.000 0.749 12 G HN 0.660 nan 8.290 nan 0.000 0.568 13 R N -0.722 119.694 120.500 -0.140 0.000 2.285 13 R HA 0.150 4.490 4.340 -0.000 0.000 0.213 13 R C 1.669 177.992 176.300 0.039 0.000 1.068 13 R CA 0.734 56.775 56.100 -0.099 0.000 1.004 13 R CB -0.559 29.634 30.300 -0.177 0.000 0.873 13 R HN 0.423 nan 8.270 nan 0.000 0.467 14 F N 1.594 121.588 119.950 0.074 0.000 2.789 14 F HA 0.186 4.713 4.527 0.000 0.000 0.300 14 F C 1.800 177.561 175.800 -0.066 0.000 1.132 14 F CA -0.070 57.986 58.000 0.093 0.000 1.404 14 F CB 0.246 39.379 39.000 0.220 0.000 1.114 14 F HN 0.365 nan 8.300 nan 0.000 0.584 15 G N 2.178 111.048 108.800 0.117 0.000 2.582 15 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.288 15 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.288 15 G C -1.791 173.103 174.900 -0.009 0.000 1.247 15 G CA 0.045 45.161 45.100 0.026 0.000 0.972 15 G HN 0.198 nan 8.290 nan 0.000 0.557 16 P HA 0.231 nan 4.420 nan 0.000 0.254 16 P C 0.381 177.587 177.300 -0.157 0.000 1.494 16 P CA 0.063 63.119 63.100 -0.072 0.000 0.961 16 P CB 0.095 31.763 31.700 -0.054 0.000 1.493 17 R N -0.815 119.497 120.500 -0.313 0.000 2.573 17 R HA 0.396 4.736 4.340 -0.000 0.000 0.272 17 R C 0.373 176.265 176.300 -0.680 0.000 1.009 17 R CA -0.507 55.181 56.100 -0.686 0.000 1.059 17 R CB 0.453 29.963 30.300 -1.316 0.000 1.112 17 R HN 0.063 nan 8.270 nan 0.000 0.517 18 Y N -1.038 119.204 120.300 -0.096 0.000 3.294 18 Y HA -0.335 4.215 4.550 -0.000 0.000 0.430 18 Y C 0.867 176.722 175.900 -0.076 0.000 1.338 18 Y CA 0.562 58.582 58.100 -0.134 0.000 2.150 18 Y CB -1.494 36.797 38.460 -0.282 0.000 0.891 18 Y HN 1.006 nan 8.280 nan 0.000 0.462 19 G N -0.144 108.696 108.800 0.066 0.000 2.612 19 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.686 19 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.686 19 G C 0.169 175.105 174.900 0.060 0.000 1.274 19 G CA -0.439 44.688 45.100 0.045 0.000 0.849 19 G HN 0.303 nan 8.290 nan 0.000 0.595 20 L N 0.272 121.520 121.223 0.042 0.000 1.944 20 L HA -0.145 4.195 4.340 -0.000 0.000 0.218 20 L C 3.172 180.070 176.870 0.047 0.000 1.075 20 L CA 2.513 57.379 54.840 0.043 0.000 0.767 20 L CB -0.552 41.524 42.059 0.028 0.000 0.890 20 L HN 0.784 nan 8.230 nan 0.000 0.434 21 K N -0.082 120.338 120.400 0.032 0.000 2.059 21 K HA -0.238 4.082 4.320 -0.000 0.000 0.212 21 K C 2.027 178.644 176.600 0.028 0.000 1.050 21 K CA 1.716 58.018 56.287 0.024 0.000 0.927 21 K CB -0.354 32.154 32.500 0.013 0.000 0.714 21 K HN 0.255 nan 8.250 nan 0.000 0.447 22 I N 1.216 121.804 120.570 0.029 0.000 2.127 22 I HA -0.348 3.822 4.170 -0.000 0.000 0.241 22 I C 2.597 178.757 176.117 0.072 0.000 1.075 22 I CA 1.647 62.956 61.300 0.015 0.000 1.334 22 I CB -0.223 37.766 38.000 -0.018 0.000 1.040 22 I HN 0.264 nan 8.210 nan 0.000 0.405 23 R N -0.043 120.545 120.500 0.147 0.000 2.200 23 R HA -0.001 4.339 4.340 -0.000 0.000 0.208 23 R C 1.960 178.352 176.300 0.155 0.000 1.033 23 R CA 0.678 56.939 56.100 0.267 0.000 1.000 23 R CB -0.722 29.817 30.300 0.400 0.000 0.906 23 R HN 0.135 nan 8.270 nan 0.000 0.462 24 V N 1.950 121.920 119.914 0.094 0.000 2.358 24 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 24 V C 2.428 178.546 176.094 0.040 0.000 1.047 24 V CA 1.828 64.163 62.300 0.058 0.000 1.035 24 V CB -0.449 31.398 31.823 0.040 0.000 0.658 24 V HN 0.357 nan 8.190 nan 0.000 0.452 25 R N -0.721 119.797 120.500 0.030 0.000 2.148 25 R HA -0.077 4.263 4.340 -0.000 0.000 0.227 25 R C 2.123 178.413 176.300 -0.017 0.000 1.103 25 R CA 1.072 57.171 56.100 -0.001 0.000 0.983 25 R CB -0.363 29.926 30.300 -0.018 0.000 0.874 25 R HN 0.400 nan 8.270 nan 0.000 0.451 26 V N 0.768 120.700 119.914 0.030 0.000 2.407 26 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 26 V C 2.397 178.501 176.094 0.017 0.000 1.041 26 V CA 1.813 64.135 62.300 0.036 0.000 1.040 26 V CB -0.416 31.535 31.823 0.212 0.000 0.671 26 V HN 0.347 nan 8.190 nan 0.000 0.455 27 A N 0.055 122.895 122.820 0.034 0.000 1.873 27 A HA -0.233 4.087 4.320 -0.000 0.000 0.215 27 A C 1.975 179.575 177.584 0.026 0.000 1.186 27 A CA 2.033 54.082 52.037 0.021 0.000 0.616 27 A CB -0.679 18.337 19.000 0.026 0.000 0.823 27 A HN 0.511 nan 8.150 nan 0.000 0.442 28 D N -0.217 120.196 120.400 0.021 0.000 2.092 28 D HA -0.129 4.511 4.640 -0.000 0.000 0.193 28 D C 2.085 178.403 176.300 0.031 0.000 0.994 28 D CA 1.611 55.625 54.000 0.024 0.000 0.828 28 D CB -0.607 40.201 40.800 0.014 0.000 0.963 28 D HN 0.177 nan 8.370 nan 0.000 0.450 29 V N 1.096 121.003 119.914 -0.012 0.000 2.295 29 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 29 V C 2.193 178.321 176.094 0.057 0.000 1.049 29 V CA 1.808 64.079 62.300 -0.049 0.000 1.024 29 V CB -0.466 31.193 31.823 -0.273 0.000 0.648 29 V HN 0.250 nan 8.190 nan 0.000 0.447 30 E N -0.520 119.718 120.200 0.062 0.000 2.208 30 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 30 E C 2.126 178.862 176.600 0.225 0.000 0.988 30 E CA 1.071 57.601 56.400 0.217 0.000 0.828 30 E CB -0.076 29.709 29.700 0.142 0.000 0.763 30 E HN 0.647 nan 8.360 nan 0.000 0.478 31 I N 1.078 121.728 120.570 0.134 0.000 2.286 31 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 31 I C 2.248 178.443 176.117 0.129 0.000 1.104 31 I CA 1.169 62.530 61.300 0.100 0.000 1.397 31 I CB 0.150 38.184 38.000 0.057 0.000 1.072 31 I HN -0.072 nan 8.210 nan 0.000 0.417 32 K N -0.329 120.171 120.400 0.167 0.000 2.103 32 K HA -0.247 4.073 4.320 -0.000 0.000 0.204 32 K C 2.162 178.983 176.600 0.369 0.000 1.052 32 K CA 1.375 57.785 56.287 0.206 0.000 0.945 32 K CB -0.314 32.294 32.500 0.180 0.000 0.722 32 K HN 0.402 nan 8.250 nan 0.000 0.443 33 H N 1.414 120.653 119.070 0.282 0.000 2.352 33 H HA -0.059 4.497 4.556 0.000 0.000 0.299 33 H C 1.150 176.749 175.328 0.453 0.000 1.097 33 H CA 1.852 58.150 56.048 0.416 0.000 1.311 33 H CB 0.245 30.193 29.762 0.310 0.000 1.377 33 H HN 0.018 nan 8.280 nan 0.000 0.504 34 K N 0.225 120.765 120.400 0.233 0.000 2.404 34 K HA 0.083 4.403 4.320 -0.000 0.000 0.194 34 K C 0.413 176.999 176.600 -0.023 0.000 1.023 34 K CA -0.113 56.217 56.287 0.071 0.000 1.094 34 K CB 0.582 33.108 32.500 0.044 0.000 0.841 34 K HN 0.185 nan 8.250 nan 0.000 0.523 35 K N 1.674 122.020 120.400 -0.091 0.000 2.286 35 K HA 0.049 4.369 4.320 -0.000 0.000 0.256 35 K C -0.188 176.033 176.600 -0.633 0.000 0.999 35 K CA 0.275 56.393 56.287 -0.283 0.000 0.908 35 K CB 0.440 32.814 32.500 -0.210 0.000 0.981 35 K HN -0.068 nan 8.250 nan 0.000 0.500 36 K N 2.601 122.768 120.400 -0.389 0.000 2.379 36 K HA 0.073 4.393 4.320 -0.000 0.000 0.284 36 K C -0.379 176.007 176.600 -0.356 0.000 1.044 36 K CA -0.067 56.045 56.287 -0.293 0.000 0.974 36 K CB 0.370 32.787 32.500 -0.139 0.000 0.962 36 K HN 0.421 nan 8.250 nan 0.000 0.474 37 H N 2.255 121.332 119.070 0.011 0.000 2.469 37 H HA 0.207 4.763 4.556 0.000 0.000 0.342 37 H C -0.434 174.891 175.328 -0.006 0.000 1.115 37 H CA -0.740 55.293 56.048 -0.025 0.000 1.204 37 H CB 1.401 31.121 29.762 -0.069 0.000 1.492 37 H HN 0.299 nan 8.280 nan 0.000 0.499 38 K N 1.712 122.169 120.400 0.096 0.000 2.310 38 K HA 0.152 4.472 4.320 -0.000 0.000 0.290 38 K C 0.119 176.770 176.600 0.083 0.000 1.077 38 K CA -0.266 56.056 56.287 0.059 0.000 0.922 38 K CB 0.697 33.207 32.500 0.016 0.000 1.057 38 K HN 0.420 nan 8.250 nan 0.000 0.479 39 C N 5.127 124.505 119.300 0.130 0.000 2.657 39 C HA 0.077 4.537 4.460 -0.000 0.000 0.420 39 C C -0.868 174.194 174.990 0.120 0.000 1.323 39 C CA -1.536 57.578 59.018 0.161 0.000 1.894 39 C CB 0.058 27.931 27.740 0.222 0.000 2.681 39 C HN 0.733 nan 8.230 nan 0.000 0.613 40 P HA -0.095 nan 4.420 nan 0.000 0.215 40 P C 1.644 178.924 177.300 -0.034 0.000 1.157 40 P CA 1.129 64.275 63.100 0.076 0.000 0.863 40 P CB 0.029 31.832 31.700 0.172 0.000 0.787 41 V N 0.154 119.966 119.914 -0.171 0.000 2.221 41 V HA -0.207 3.913 4.120 -0.000 0.000 0.240 41 V C 2.057 178.097 176.094 -0.090 0.000 1.041 41 V CA 1.961 64.083 62.300 -0.296 0.000 0.991 41 V CB -1.072 30.398 31.823 -0.587 0.000 0.634 41 V HN 0.288 nan 8.190 nan 0.000 0.450 42 C N 0.100 119.403 119.300 0.005 0.000 2.605 42 C HA 0.650 5.110 4.460 -0.000 0.000 0.340 42 C C 1.908 176.964 174.990 0.109 0.000 2.213 42 C CA 0.115 59.185 59.018 0.085 0.000 1.873 42 C CB 0.437 28.287 27.740 0.184 0.000 1.927 42 C HN 0.597 nan 8.230 nan 0.000 0.483 43 G N -1.122 107.777 108.800 0.165 0.000 3.228 43 G HA2 0.291 4.251 3.960 -0.000 0.000 0.245 43 G HA3 0.291 4.251 3.960 -0.000 0.000 0.245 43 G C 0.029 175.010 174.900 0.135 0.000 1.051 43 G CA -0.056 45.117 45.100 0.122 0.000 0.809 43 G HN 0.532 nan 8.290 nan 0.000 0.531 44 F N 1.692 121.637 119.950 -0.009 0.000 2.518 44 F HA 0.257 4.784 4.527 -0.000 0.000 0.359 44 F C 1.258 177.058 175.800 -0.000 0.000 1.118 44 F CA -0.045 57.926 58.000 -0.048 0.000 1.287 44 F CB 1.077 39.976 39.000 -0.169 0.000 1.132 44 F HN -0.119 nan 8.300 nan 0.000 0.587 45 K N 4.256 124.616 120.400 -0.066 0.000 3.216 45 K HA 0.088 4.408 4.320 -0.000 0.000 0.277 45 K C -0.108 176.532 176.600 0.067 0.000 1.246 45 K CA 0.182 56.459 56.287 -0.017 0.000 1.227 45 K CB -0.167 32.265 32.500 -0.113 0.000 1.487 45 K HN 0.499 nan 8.250 nan 0.000 0.341 46 K N 1.495 121.998 120.400 0.172 0.000 3.045 46 K HA 0.244 4.564 4.320 -0.000 0.000 0.211 46 K C -0.533 176.193 176.600 0.210 0.000 1.141 46 K CA -0.162 56.243 56.287 0.197 0.000 1.036 46 K CB 0.543 33.201 32.500 0.264 0.000 0.851 46 K HN 0.135 nan 8.250 nan 0.000 0.462 47 L N 1.586 122.943 121.223 0.224 0.000 2.296 47 L HA 0.432 4.772 4.340 -0.000 0.000 0.286 47 L C -0.106 176.997 176.870 0.387 0.000 1.023 47 L CA -0.548 54.464 54.840 0.287 0.000 0.812 47 L CB 1.105 43.320 42.059 0.259 0.000 1.223 47 L HN 0.028 nan 8.230 nan 0.000 0.421 48 K N 2.924 123.546 120.400 0.371 0.000 2.435 48 K HA 0.455 4.775 4.320 -0.000 0.000 0.251 48 K C -0.781 175.981 176.600 0.269 0.000 0.954 48 K CA -1.068 55.421 56.287 0.337 0.000 0.820 48 K CB 2.948 35.538 32.500 0.149 0.000 1.292 48 K HN 0.438 nan 8.250 nan 0.000 0.436 49 R N 0.979 121.461 120.500 -0.030 0.000 2.442 49 R HA 0.138 4.478 4.340 -0.000 0.000 0.291 49 R C 0.328 176.403 176.300 -0.375 0.000 1.069 49 R CA 0.342 56.034 56.100 -0.680 0.000 1.022 49 R CB 1.026 30.733 30.300 -0.988 0.000 0.976 49 R HN 0.875 nan 8.270 nan 0.000 0.443 50 A N 3.219 125.812 122.820 -0.379 0.000 2.044 50 A HA 0.278 4.598 4.320 -0.000 0.000 0.213 50 A C 0.790 178.245 177.584 -0.215 0.000 1.169 50 A CA 1.077 52.986 52.037 -0.214 0.000 0.724 50 A CB 0.369 19.276 19.000 -0.154 0.000 0.840 50 A HN 0.834 nan 8.150 nan 0.000 0.463 51 G N -2.102 106.513 108.800 -0.307 0.000 2.335 51 G HA2 0.363 4.323 3.960 -0.000 0.000 0.291 51 G HA3 0.363 4.323 3.960 -0.000 0.000 0.291 51 G C -0.888 173.840 174.900 -0.287 0.000 1.261 51 G CA 0.030 44.996 45.100 -0.224 0.000 0.871 51 G HN 0.056 nan 8.290 nan 0.000 0.491 52 T N 1.477 115.910 114.554 -0.202 0.000 2.734 52 T HA 0.388 4.738 4.350 -0.000 0.000 0.269 52 T C 1.581 176.143 174.700 -0.230 0.000 0.964 52 T CA 2.095 64.062 62.100 -0.223 0.000 1.226 52 T CB -0.134 68.642 68.868 -0.154 0.000 0.910 52 T HN 2.294 nan 8.240 nan 0.000 0.534 53 G N 3.798 112.432 108.800 -0.276 0.000 2.168 53 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.263 53 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.263 53 G C 0.155 174.968 174.900 -0.146 0.000 0.977 53 G CA -0.205 44.826 45.100 -0.115 0.000 0.659 53 G HN 0.719 nan 8.290 nan 0.000 0.533 54 I N -0.364 119.957 120.570 -0.415 0.000 2.354 54 I HA 0.607 4.777 4.170 -0.000 0.000 0.292 54 I C -0.178 175.588 176.117 -0.586 0.000 0.989 54 I CA -0.957 60.151 61.300 -0.321 0.000 1.188 54 I CB 0.947 38.817 38.000 -0.217 0.000 1.342 54 I HN 0.096 nan 8.210 nan 0.000 0.457 55 W N 6.659 127.911 121.300 -0.080 0.000 2.844 55 W HA 0.744 5.404 4.660 -0.000 0.000 0.340 55 W C -0.337 176.135 176.519 -0.079 0.000 1.093 55 W CA -0.540 56.765 57.345 -0.067 0.000 1.212 55 W CB 1.559 30.977 29.460 -0.071 0.000 1.422 55 W HN 0.201 nan 8.180 nan 0.000 0.515 56 M N 2.174 121.895 119.600 0.203 0.000 2.531 56 M HA 0.526 5.006 4.480 -0.000 0.000 0.286 56 M C -1.572 174.833 176.300 0.175 0.000 1.232 56 M CA -0.558 54.814 55.300 0.121 0.000 0.877 56 M CB 1.930 34.563 32.600 0.055 0.000 1.726 56 M HN 0.602 nan 8.290 nan 0.000 0.463 57 C N 2.149 121.557 119.300 0.179 0.000 2.281 57 C HA 0.621 5.081 4.460 -0.000 0.000 0.325 57 C C 1.560 176.649 174.990 0.164 0.000 1.282 57 C CA -0.088 59.054 59.018 0.207 0.000 1.640 57 C CB 0.104 27.998 27.740 0.257 0.000 2.288 57 C HN 1.066 nan 8.230 nan 0.000 0.507 58 G N 2.420 111.314 108.800 0.158 0.000 2.509 58 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.218 58 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.218 58 G C 1.254 176.233 174.900 0.131 0.000 1.124 58 G CA 1.195 46.367 45.100 0.120 0.000 0.776 58 G HN 0.947 nan 8.290 nan 0.000 0.547 59 H N 0.142 119.250 119.070 0.063 0.000 2.276 59 H HA -0.074 4.482 4.556 -0.000 0.000 0.307 59 H C 2.487 177.813 175.328 -0.003 0.000 1.061 59 H CA 1.860 57.912 56.048 0.006 0.000 1.336 59 H CB -0.560 29.192 29.762 -0.017 0.000 1.396 59 H HN 0.239 nan 8.280 nan 0.000 0.503 60 C N -0.156 119.084 119.300 -0.100 0.000 2.912 60 C HA 0.501 4.961 4.460 -0.000 0.000 0.274 60 C C 1.975 176.964 174.990 -0.001 0.000 1.248 60 C CA 0.728 59.664 59.018 -0.137 0.000 1.694 60 C CB -0.393 27.309 27.740 -0.063 0.000 2.024 60 C HN 0.900 nan 8.230 nan 0.000 0.605 61 G N -0.108 108.729 108.800 0.062 0.000 2.176 61 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.253 61 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.253 61 G C -0.038 174.941 174.900 0.130 0.000 0.979 61 G CA 0.346 45.492 45.100 0.076 0.000 0.641 61 G HN 0.916 nan 8.290 nan 0.000 0.530 62 Y N 2.104 122.424 120.300 0.035 0.000 2.804 62 Y HA 0.355 4.905 4.550 0.000 0.000 0.338 62 Y C 0.775 176.714 175.900 0.066 0.000 1.252 62 Y CA 0.487 58.615 58.100 0.045 0.000 1.576 62 Y CB 0.305 38.797 38.460 0.053 0.000 1.223 62 Y HN 0.225 nan 8.280 nan 0.000 0.536 63 K N 8.272 128.477 120.400 -0.325 0.000 2.263 63 K HA 0.473 4.793 4.320 -0.000 0.000 0.272 63 K C -1.027 175.256 176.600 -0.528 0.000 1.033 63 K CA -0.539 55.572 56.287 -0.293 0.000 0.884 63 K CB 0.329 32.746 32.500 -0.137 0.000 1.107 63 K HN 0.748 nan 8.250 nan 0.000 0.460 64 I N 0.589 120.940 120.570 -0.365 0.000 2.910 64 I HA 0.612 4.782 4.170 -0.000 0.000 0.310 64 I C -0.388 175.726 176.117 -0.006 0.000 1.043 64 I CA -1.422 59.721 61.300 -0.262 0.000 1.053 64 I CB 2.036 39.934 38.000 -0.169 0.000 1.242 64 I HN 0.429 nan 8.210 nan 0.000 0.452 65 A N 2.250 125.077 122.820 0.011 0.000 2.276 65 A HA 0.866 5.186 4.320 -0.000 0.000 0.316 65 A C 0.050 177.701 177.584 0.111 0.000 1.229 65 A CA -0.046 52.034 52.037 0.072 0.000 0.851 65 A CB 0.495 19.510 19.000 0.024 0.000 1.165 65 A HN 1.065 nan 8.150 nan 0.000 0.513 66 G N 0.820 109.760 108.800 0.232 0.000 3.058 66 G HA2 0.639 4.599 3.960 -0.000 0.000 0.282 66 G HA3 0.639 4.599 3.960 -0.000 0.000 0.282 66 G C 0.276 175.290 174.900 0.190 0.000 1.248 66 G CA -0.015 45.159 45.100 0.123 0.000 0.822 66 G HN 1.155 nan 8.290 nan 0.000 0.579 67 G N -1.584 107.297 108.800 0.136 0.000 2.631 67 G HA2 0.327 4.287 3.960 -0.000 0.000 0.271 67 G HA3 0.327 4.287 3.960 -0.000 0.000 0.271 67 G C 0.999 176.021 174.900 0.203 0.000 1.302 67 G CA 0.467 45.643 45.100 0.127 0.000 1.002 67 G HN 0.669 nan 8.290 nan 0.000 0.519 68 C N -1.850 117.415 119.300 -0.058 0.000 2.475 68 C HA 0.127 4.587 4.460 -0.000 0.000 0.279 68 C C 1.732 176.415 174.990 -0.512 0.000 1.322 68 C CA 0.552 59.301 59.018 -0.449 0.000 1.734 68 C CB -1.000 26.170 27.740 -0.950 0.000 2.005 68 C HN 0.633 nan 8.230 nan 0.000 0.495 69 Y N -0.319 120.134 120.300 0.256 0.000 2.527 69 Y HA 0.335 4.885 4.550 -0.000 0.000 0.247 69 Y C 0.523 176.796 175.900 0.622 0.000 1.138 69 Y CA -0.212 58.053 58.100 0.276 0.000 1.228 69 Y CB -0.046 38.345 38.460 -0.114 0.000 1.252 69 Y HN 0.351 nan 8.280 nan 0.000 0.531 70 Q N 0.715 120.834 119.800 0.531 0.000 2.379 70 Q HA 0.267 4.607 4.340 -0.000 0.000 0.278 70 Q C -2.362 173.284 176.000 -0.590 0.000 1.068 70 Q CA -2.242 53.519 55.803 -0.071 0.000 0.816 70 Q CB 2.722 31.443 28.738 -0.028 0.000 1.387 70 Q HN -0.214 nan 8.270 nan 0.000 0.413 71 P HA -0.124 nan 4.420 nan 0.000 0.220 71 P C -0.547 176.396 177.300 -0.595 0.000 1.152 71 P CA 1.125 63.305 63.100 -1.534 0.000 0.812 71 P CB 0.657 31.481 31.700 -1.461 0.000 0.792 72 E N -0.206 119.757 120.200 -0.394 0.000 2.222 72 E HA 0.354 4.704 4.350 -0.000 0.000 0.267 72 E C -0.126 176.410 176.600 -0.106 0.000 0.884 72 E CA -0.584 55.702 56.400 -0.189 0.000 0.764 72 E CB 1.889 31.503 29.700 -0.145 0.000 1.169 72 E HN 0.012 nan 8.360 nan 0.000 0.413 73 T N -2.025 112.496 114.554 -0.055 0.000 2.952 73 T HA 0.238 4.588 4.350 -0.000 0.000 0.286 73 T C 1.172 175.865 174.700 -0.012 0.000 1.024 73 T CA -0.796 61.294 62.100 -0.016 0.000 1.029 73 T CB 1.278 70.148 68.868 0.004 0.000 1.094 73 T HN 0.133 nan 8.240 nan 0.000 0.515 74 V N 1.201 121.115 119.914 0.001 0.000 2.594 74 V HA -0.075 4.045 4.120 -0.000 0.000 0.253 74 V C 2.899 178.993 176.094 0.001 0.000 1.069 74 V CA 2.178 64.479 62.300 0.001 0.000 1.082 74 V CB -1.548 30.280 31.823 0.008 0.000 0.680 74 V HN 1.052 nan 8.190 nan 0.000 0.469 75 A N 0.407 123.229 122.820 0.003 0.000 1.975 75 A HA 0.150 4.470 4.320 -0.000 0.000 0.215 75 A C 2.387 179.971 177.584 -0.000 0.000 1.170 75 A CA 1.212 53.251 52.037 0.003 0.000 0.656 75 A CB -0.864 18.140 19.000 0.007 0.000 0.821 75 A HN 0.485 nan 8.150 nan 0.000 0.449 76 G N 0.211 109.009 108.800 -0.004 0.000 2.432 76 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 76 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 76 G C 1.629 176.524 174.900 -0.008 0.000 1.135 76 G CA 1.093 46.188 45.100 -0.007 0.000 0.767 76 G HN 0.567 nan 8.290 nan 0.000 0.550 77 K N 0.515 120.909 120.400 -0.011 0.000 2.062 77 K HA 0.121 4.441 4.320 -0.000 0.000 0.205 77 K C 2.903 179.500 176.600 -0.004 0.000 1.051 77 K CA 0.849 57.130 56.287 -0.009 0.000 0.941 77 K CB -0.182 32.311 32.500 -0.012 0.000 0.719 77 K HN 0.247 nan 8.250 nan 0.000 0.440 78 A N 1.253 124.071 122.820 -0.002 0.000 2.019 78 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 78 A C 2.318 179.903 177.584 0.001 0.000 1.164 78 A CA 1.190 53.227 52.037 -0.000 0.000 0.644 78 A CB -0.569 18.432 19.000 0.001 0.000 0.805 78 A HN 0.055 nan 8.150 nan 0.000 0.449 79 V N 0.090 120.005 119.914 0.001 0.000 2.261 79 V HA -0.355 3.765 4.120 -0.000 0.000 0.246 79 V C 2.607 178.703 176.094 0.003 0.000 1.047 79 V CA 2.259 64.561 62.300 0.003 0.000 1.015 79 V CB -0.849 30.976 31.823 0.004 0.000 0.642 79 V HN 0.603 nan 8.190 nan 0.000 0.446 80 M N -0.288 119.313 119.600 0.002 0.000 2.103 80 M HA -0.298 4.182 4.480 -0.000 0.000 0.255 80 M C 2.114 178.415 176.300 0.002 0.000 1.074 80 M CA 2.146 57.447 55.300 0.003 0.000 1.090 80 M CB -0.719 31.881 32.600 0.001 0.000 1.325 80 M HN 0.344 nan 8.290 nan 0.000 0.403 81 K N 0.767 121.168 120.400 0.001 0.000 1.969 81 K HA 0.083 4.403 4.320 -0.000 0.000 0.220 81 K C 1.276 177.877 176.600 0.002 0.000 1.040 81 K CA 0.764 57.052 56.287 0.001 0.000 0.981 81 K CB -0.749 31.752 32.500 0.001 0.000 0.746 81 K HN 0.298 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