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 1syr_1_D DATA FIRST_RESID 10 DATA SEQUENCE VKIVTSQAEF DSIISQNELV IVDFFAEWCG PCKRIAPFYE ECSKTYTKMV DATA SEQUENCE FIKVDVDEVS EVTEKENITS MPTFKVYKNG SSVDTLLGAN DSALKQLIEK DATA SEQUENCE YA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.119 176.094 0.041 0.000 1.182 10 V CA 0.000 62.307 62.300 0.011 0.000 1.235 10 V CB 0.000 31.849 31.823 0.044 0.000 1.184 11 K N 5.327 125.761 120.400 0.058 0.000 2.383 11 K HA 0.416 4.736 4.320 -0.000 0.000 0.286 11 K C -0.395 176.255 176.600 0.083 0.000 1.051 11 K CA -0.139 56.183 56.287 0.058 0.000 0.974 11 K CB 0.708 33.237 32.500 0.049 0.000 0.968 11 K HN 0.618 nan 8.250 nan 0.000 0.475 12 I N 4.428 125.047 120.570 0.082 0.000 2.322 12 I HA 0.001 4.171 4.170 -0.000 0.000 0.292 12 I C 0.184 176.369 176.117 0.114 0.000 1.060 12 I CA -0.428 60.947 61.300 0.124 0.000 1.309 12 I CB 1.107 39.194 38.000 0.145 0.000 1.415 12 I HN 0.148 nan 8.210 nan 0.000 0.492 13 V N 5.998 125.990 119.914 0.129 0.000 2.555 13 V HA 0.061 4.181 4.120 -0.000 0.000 0.286 13 V C 1.188 177.347 176.094 0.108 0.000 1.044 13 V CA 0.393 62.766 62.300 0.122 0.000 1.026 13 V CB 1.228 33.157 31.823 0.177 0.000 0.981 13 V HN 0.922 nan 8.190 nan 0.000 0.480 14 T N -0.458 114.146 114.554 0.084 0.000 3.132 14 T HA 0.322 4.672 4.350 -0.000 0.000 0.274 14 T C 0.223 174.953 174.700 0.050 0.000 1.011 14 T CA 0.287 62.424 62.100 0.061 0.000 0.899 14 T CB 0.059 68.959 68.868 0.053 0.000 1.089 14 T HN 0.775 nan 8.240 nan 0.000 0.543 15 S N -0.659 115.079 115.700 0.064 0.000 2.565 15 S HA 0.414 4.884 4.470 -0.000 0.000 0.269 15 S C 0.510 175.159 174.600 0.082 0.000 1.153 15 S CA -0.843 57.390 58.200 0.054 0.000 0.835 15 S CB 1.930 65.157 63.200 0.046 0.000 1.122 15 S HN 0.071 nan 8.310 nan 0.000 0.462 16 Q N 0.570 120.407 119.800 0.060 0.000 2.079 16 Q HA -0.049 4.291 4.340 -0.000 0.000 0.200 16 Q C 2.157 178.238 176.000 0.134 0.000 0.974 16 Q CA 1.698 57.553 55.803 0.086 0.000 0.840 16 Q CB -0.568 28.195 28.738 0.040 0.000 0.898 16 Q HN 0.921 nan 8.270 nan 0.000 0.430 17 A N 0.917 123.787 122.820 0.084 0.000 1.908 17 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 17 A C 1.913 179.538 177.584 0.069 0.000 1.181 17 A CA 1.591 53.668 52.037 0.066 0.000 0.627 17 A CB -0.627 18.397 19.000 0.041 0.000 0.818 17 A HN 0.470 nan 8.150 nan 0.000 0.445 18 E N -1.291 118.956 120.200 0.079 0.000 2.038 18 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 18 E C 1.812 178.457 176.600 0.074 0.000 1.000 18 E CA 1.420 57.860 56.400 0.066 0.000 0.803 18 E CB -0.289 29.457 29.700 0.077 0.000 0.750 18 E HN 0.622 nan 8.360 nan 0.000 0.448 19 F N 2.439 122.373 119.950 -0.027 0.000 2.043 19 F HA -0.268 4.259 4.527 -0.000 0.000 0.297 19 F C 1.965 177.714 175.800 -0.085 0.000 1.121 19 F CA 2.106 60.073 58.000 -0.054 0.000 1.199 19 F CB -0.271 38.713 39.000 -0.026 0.000 0.968 19 F HN -0.017 nan 8.300 nan 0.000 0.478 20 D N -0.633 119.812 120.400 0.076 0.000 2.144 20 D HA -0.173 4.467 4.640 -0.000 0.000 0.199 20 D C 2.507 178.735 176.300 -0.121 0.000 0.984 20 D CA 1.448 55.426 54.000 -0.036 0.000 0.834 20 D CB -0.711 40.134 40.800 0.075 0.000 0.955 20 D HN 0.343 nan 8.370 nan 0.000 0.465 21 S N 0.063 115.720 115.700 -0.072 0.000 2.348 21 S HA -0.124 4.346 4.470 -0.000 0.000 0.221 21 S C 2.158 176.686 174.600 -0.121 0.000 1.033 21 S CA 0.748 58.905 58.200 -0.071 0.000 1.010 21 S CB -0.312 62.868 63.200 -0.034 0.000 0.891 21 S HN 0.182 nan 8.310 nan 0.000 0.442 22 I N 0.621 121.093 120.570 -0.163 0.000 2.208 22 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 22 I C 2.248 178.212 176.117 -0.255 0.000 1.097 22 I CA 1.253 62.440 61.300 -0.188 0.000 1.363 22 I CB -0.357 37.529 38.000 -0.190 0.000 1.051 22 I HN 0.313 nan 8.210 nan 0.000 0.413 23 I N 0.522 120.842 120.570 -0.416 0.000 2.252 23 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 23 I C 2.702 178.676 176.117 -0.239 0.000 1.102 23 I CA 1.758 62.784 61.300 -0.456 0.000 1.385 23 I CB -0.261 37.241 38.000 -0.830 0.000 1.064 23 I HN 0.264 nan 8.210 nan 0.000 0.414 24 S N 0.209 115.800 115.700 -0.183 0.000 2.481 24 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 24 S C 1.485 176.044 174.600 -0.068 0.000 0.996 24 S CA 0.700 58.842 58.200 -0.096 0.000 0.942 24 S CB -0.338 62.822 63.200 -0.067 0.000 0.768 24 S HN 0.709 nan 8.310 nan 0.000 0.520 25 Q N 0.248 120.001 119.800 -0.078 0.000 2.110 25 Q HA 0.403 4.743 4.340 -0.000 0.000 0.232 25 Q C -0.847 175.124 176.000 -0.049 0.000 0.810 25 Q CA -0.551 55.221 55.803 -0.051 0.000 1.083 25 Q CB 0.148 28.862 28.738 -0.041 0.000 1.193 25 Q HN 0.316 nan 8.270 nan 0.000 0.471 26 N N 1.586 120.249 118.700 -0.062 0.000 2.352 26 N HA 0.064 4.804 4.740 -0.000 0.000 0.291 26 N C -0.170 175.316 175.510 -0.040 0.000 1.040 26 N CA -0.092 52.930 53.050 -0.047 0.000 0.864 26 N CB 1.924 40.378 38.487 -0.056 0.000 1.440 26 N HN 0.301 nan 8.380 nan 0.000 0.483 27 E N 1.435 121.623 120.200 -0.020 0.000 2.204 27 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 27 E C 0.020 176.611 176.600 -0.015 0.000 0.989 27 E CA 0.992 57.386 56.400 -0.010 0.000 0.824 27 E CB 0.432 30.133 29.700 0.003 0.000 0.756 27 E HN 0.372 nan 8.360 nan 0.000 0.477 28 L N 1.773 122.983 121.223 -0.021 0.000 2.427 28 L HA 0.370 4.710 4.340 -0.000 0.000 0.264 28 L C -1.484 175.351 176.870 -0.057 0.000 0.989 28 L CA -0.885 53.930 54.840 -0.041 0.000 0.865 28 L CB 2.099 44.150 42.059 -0.014 0.000 1.209 28 L HN -0.050 nan 8.230 nan 0.000 0.430 29 V N 4.055 123.932 119.914 -0.061 0.000 2.540 29 V HA 0.505 4.625 4.120 -0.000 0.000 0.302 29 V C -0.337 175.726 176.094 -0.053 0.000 1.035 29 V CA -0.667 61.590 62.300 -0.072 0.000 0.873 29 V CB 2.471 34.227 31.823 -0.113 0.000 0.992 29 V HN 0.532 nan 8.190 nan 0.000 0.428 30 I N 4.593 125.063 120.570 -0.167 0.000 2.404 30 I HA 0.778 4.948 4.170 -0.000 0.000 0.293 30 I C -0.758 175.386 176.117 0.046 0.000 0.992 30 I CA -0.552 60.676 61.300 -0.120 0.000 1.149 30 I CB 1.721 39.479 38.000 -0.404 0.000 1.315 30 I HN 0.550 nan 8.210 nan 0.000 0.446 31 V N 6.797 126.803 119.914 0.153 0.000 2.656 31 V HA 0.552 4.672 4.120 -0.000 0.000 0.307 31 V C -1.417 174.626 176.094 -0.084 0.000 1.051 31 V CA -0.393 61.929 62.300 0.036 0.000 0.893 31 V CB 1.877 33.643 31.823 -0.095 0.000 0.999 31 V HN 0.817 nan 8.190 nan 0.000 0.426 32 D N 5.668 125.931 120.400 -0.229 0.000 2.373 32 D HA 0.342 4.982 4.640 -0.000 0.000 0.227 32 D C -0.936 175.111 176.300 -0.422 0.000 1.091 32 D CA -0.229 53.447 54.000 -0.540 0.000 0.840 32 D CB 0.674 40.935 40.800 -0.898 0.000 1.060 32 D HN 0.379 nan 8.370 nan 0.000 0.502 33 F N 5.363 125.169 119.950 -0.241 0.000 2.375 33 F HA 0.311 4.838 4.527 -0.000 0.000 0.362 33 F C 0.099 175.805 175.800 -0.156 0.000 1.129 33 F CA -0.768 57.158 58.000 -0.123 0.000 1.154 33 F CB 0.084 39.006 39.000 -0.130 0.000 1.205 33 F HN 0.206 nan 8.300 nan 0.000 0.513 34 F N 1.502 121.353 119.950 -0.164 0.000 2.631 34 F HA 0.989 5.516 4.527 -0.000 0.000 0.328 34 F C -1.067 174.544 175.800 -0.315 0.000 1.067 34 F CA -1.800 56.039 58.000 -0.268 0.000 0.969 34 F CB 1.287 40.133 39.000 -0.256 0.000 1.332 34 F HN 0.416 nan 8.300 nan 0.000 0.490 35 A N 0.831 123.237 122.820 -0.690 0.000 2.594 35 A HA 0.545 4.865 4.320 -0.000 0.000 0.295 35 A C 0.014 177.211 177.584 -0.646 0.000 1.071 35 A CA -0.646 50.805 52.037 -0.976 0.000 0.685 35 A CB 1.309 19.401 19.000 -1.513 0.000 1.285 35 A HN 0.777 nan 8.150 nan 0.000 0.405 36 E N 1.006 120.957 120.200 -0.415 0.000 2.347 36 E HA -0.091 4.259 4.350 -0.000 0.000 0.196 36 E C 1.033 177.599 176.600 -0.057 0.000 1.008 36 E CA 1.123 57.460 56.400 -0.105 0.000 0.852 36 E CB 0.004 29.717 29.700 0.022 0.000 0.783 36 E HN 0.880 nan 8.360 nan 0.000 0.505 37 W N 0.204 121.512 121.300 0.013 0.000 3.180 37 W HA 0.209 4.869 4.660 -0.000 0.000 0.254 37 W C 0.467 176.997 176.519 0.018 0.000 1.318 37 W CA -0.588 56.762 57.345 0.010 0.000 1.608 37 W CB -0.766 28.688 29.460 -0.010 0.000 1.124 37 W HN -0.075 nan 8.180 nan 0.000 0.694 38 C N 2.702 121.906 119.300 -0.160 0.000 2.291 38 C HA 0.652 5.112 4.460 -0.000 0.000 0.322 38 C C 1.955 176.923 174.990 -0.038 0.000 1.205 38 C CA 0.258 59.201 59.018 -0.125 0.000 1.495 38 C CB 0.189 27.636 27.740 -0.488 0.000 2.127 38 C HN 0.428 nan 8.230 nan 0.000 0.452 39 G N 6.093 114.917 108.800 0.040 0.000 2.480 39 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.216 39 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.216 39 G C -0.613 174.305 174.900 0.030 0.000 1.200 39 G CA 1.310 46.435 45.100 0.040 0.000 0.782 39 G HN 0.630 nan 8.290 nan 0.000 0.554 40 P HA -0.103 nan 4.420 nan 0.000 0.217 40 P C 1.952 179.275 177.300 0.037 0.000 1.151 40 P CA 1.369 64.493 63.100 0.040 0.000 0.849 40 P CB -0.209 31.517 31.700 0.043 0.000 0.787 41 C N -0.654 118.647 119.300 0.000 0.000 2.413 41 C HA -0.135 4.325 4.460 -0.000 0.000 0.276 41 C C 2.459 177.459 174.990 0.017 0.000 1.236 41 C CA 0.988 60.004 59.018 -0.004 0.000 1.735 41 C CB -1.545 26.175 27.740 -0.033 0.000 2.031 41 C HN 0.268 nan 8.230 nan 0.000 0.474 42 K N 0.309 120.720 120.400 0.019 0.000 2.155 42 K HA -0.081 4.239 4.320 -0.000 0.000 0.203 42 K C 2.292 178.916 176.600 0.040 0.000 1.052 42 K CA 0.791 57.091 56.287 0.022 0.000 0.948 42 K CB -0.212 32.304 32.500 0.027 0.000 0.728 42 K HN 0.367 nan 8.250 nan 0.000 0.448 43 R N 0.678 121.207 120.500 0.049 0.000 2.103 43 R HA -0.095 4.245 4.340 -0.000 0.000 0.242 43 R C 1.971 178.324 176.300 0.088 0.000 1.142 43 R CA 1.582 57.717 56.100 0.059 0.000 0.960 43 R CB -0.132 30.200 30.300 0.052 0.000 0.858 43 R HN 0.202 nan 8.270 nan 0.000 0.439 44 I N -0.327 120.315 120.570 0.120 0.000 3.883 44 I HA 0.101 4.271 4.170 -0.000 0.000 0.326 44 I C 1.625 177.891 176.117 0.248 0.000 1.283 44 I CA 0.205 61.626 61.300 0.201 0.000 1.161 44 I CB 0.284 38.438 38.000 0.257 0.000 1.012 44 I HN 0.192 nan 8.210 nan 0.000 0.421 45 A N 2.158 125.065 122.820 0.146 0.000 1.873 45 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 45 A C -0.132 177.552 177.584 0.168 0.000 1.193 45 A CA 1.847 53.956 52.037 0.120 0.000 0.629 45 A CB -2.043 16.954 19.000 -0.005 0.000 0.826 45 A HN 0.333 nan 8.150 nan 0.000 0.447 46 P HA -0.181 nan 4.420 nan 0.000 0.216 46 P C 1.427 178.827 177.300 0.167 0.000 1.153 46 P CA 1.257 64.430 63.100 0.121 0.000 0.858 46 P CB -0.149 31.617 31.700 0.110 0.000 0.789 47 F N -1.559 118.443 119.950 0.086 0.000 2.206 47 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 47 F C 2.326 178.201 175.800 0.126 0.000 1.090 47 F CA 0.982 59.033 58.000 0.085 0.000 1.323 47 F CB -0.926 38.123 39.000 0.081 0.000 1.028 47 F HN -0.179 nan 8.300 nan 0.000 0.492 48 Y N 1.269 121.590 120.300 0.036 0.000 2.128 48 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 48 Y C 2.366 178.210 175.900 -0.093 0.000 1.154 48 Y CA 2.336 60.439 58.100 0.005 0.000 1.149 48 Y CB -0.603 37.971 38.460 0.190 0.000 0.976 48 Y HN 0.137 nan 8.280 nan 0.000 0.505 49 E N -0.342 119.848 120.200 -0.018 0.000 2.106 49 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 49 E C 2.138 178.581 176.600 -0.262 0.000 0.984 49 E CA 1.212 57.522 56.400 -0.152 0.000 0.806 49 E CB -0.063 29.607 29.700 -0.050 0.000 0.750 49 E HN 0.305 nan 8.360 nan 0.000 0.458 50 E N -0.191 119.878 120.200 -0.218 0.000 2.051 50 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 50 E C 2.127 178.512 176.600 -0.359 0.000 0.991 50 E CA 0.817 57.075 56.400 -0.236 0.000 0.799 50 E CB -0.547 29.065 29.700 -0.147 0.000 0.748 50 E HN 0.309 nan 8.360 nan 0.000 0.449 51 C N 0.729 119.732 119.300 -0.495 0.000 2.429 51 C HA -0.114 4.346 4.460 -0.000 0.000 0.277 51 C C 2.997 177.572 174.990 -0.691 0.000 1.262 51 C CA 1.296 60.061 59.018 -0.421 0.000 1.733 51 C CB -1.213 26.295 27.740 -0.387 0.000 2.010 51 C HN 0.557 nan 8.230 nan 0.000 0.483 52 S N 1.057 115.981 115.700 -1.294 0.000 2.402 52 S HA -0.250 4.220 4.470 -0.000 0.000 0.233 52 S C 1.581 175.712 174.600 -0.781 0.000 1.030 52 S CA 1.802 58.937 58.200 -1.775 0.000 1.003 52 S CB -0.430 62.009 63.200 -1.269 0.000 0.813 52 S HN 0.685 nan 8.310 nan 0.000 0.477 53 K N 0.434 120.528 120.400 -0.511 0.000 2.228 53 K HA 0.111 4.431 4.320 -0.000 0.000 0.202 53 K C 2.092 178.518 176.600 -0.290 0.000 1.051 53 K CA 1.438 57.534 56.287 -0.319 0.000 0.960 53 K CB -0.113 32.242 32.500 -0.243 0.000 0.743 53 K HN 0.502 nan 8.250 nan 0.000 0.458 54 T N -0.801 113.539 114.554 -0.356 0.000 2.953 54 T HA 0.018 4.368 4.350 -0.000 0.000 0.247 54 T C 0.170 174.593 174.700 -0.462 0.000 1.029 54 T CA 0.563 62.403 62.100 -0.433 0.000 1.144 54 T CB -0.084 68.421 68.868 -0.604 0.000 0.870 54 T HN 0.017 nan 8.240 nan 0.000 0.446 55 Y N 2.397 122.610 120.300 -0.144 0.000 2.667 55 Y HA 0.315 4.865 4.550 -0.000 0.000 0.340 55 Y C 1.833 177.756 175.900 0.039 0.000 1.303 55 Y CA -0.724 57.377 58.100 0.001 0.000 1.769 55 Y CB -0.248 38.293 38.460 0.135 0.000 1.804 55 Y HN 0.056 nan 8.280 nan 0.000 0.451 56 T N 0.253 114.834 114.554 0.044 0.000 2.962 56 T HA -0.110 4.240 4.350 -0.000 0.000 0.270 56 T C 1.758 176.507 174.700 0.082 0.000 1.088 56 T CA 1.198 63.313 62.100 0.025 0.000 1.127 56 T CB -0.029 68.817 68.868 -0.036 0.000 0.883 56 T HN 0.444 nan 8.240 nan 0.000 0.493 57 K N 0.463 120.930 120.400 0.112 0.000 2.551 57 K HA 0.192 4.512 4.320 -0.000 0.000 0.192 57 K C 0.365 177.032 176.600 0.112 0.000 1.027 57 K CA 0.172 56.518 56.287 0.099 0.000 1.059 57 K CB 0.040 32.596 32.500 0.094 0.000 0.831 57 K HN 0.417 nan 8.250 nan 0.000 0.508 58 M N 0.944 120.644 119.600 0.167 0.000 2.378 58 M HA 0.179 4.659 4.480 -0.000 0.000 0.289 58 M C -1.464 174.959 176.300 0.205 0.000 1.136 58 M CA -0.730 54.648 55.300 0.129 0.000 0.917 58 M CB 2.161 34.809 32.600 0.081 0.000 1.669 58 M HN -0.313 nan 8.290 nan 0.000 0.461 59 V N 4.144 124.109 119.914 0.084 0.000 2.461 59 V HA 0.378 4.498 4.120 -0.000 0.000 0.275 59 V C -0.784 175.364 176.094 0.089 0.000 1.047 59 V CA -0.260 62.114 62.300 0.122 0.000 0.955 59 V CB 0.522 32.362 31.823 0.029 0.000 0.988 59 V HN 0.596 nan 8.190 nan 0.000 0.471 60 F N 5.749 125.661 119.950 -0.064 0.000 2.404 60 F HA 0.735 5.262 4.527 -0.000 0.000 0.354 60 F C 0.260 176.073 175.800 0.022 0.000 1.122 60 F CA -0.850 57.107 58.000 -0.070 0.000 1.080 60 F CB 1.252 40.073 39.000 -0.299 0.000 1.131 60 F HN 0.443 nan 8.300 nan 0.000 0.471 61 I N 0.176 120.886 120.570 0.233 0.000 3.042 61 I HA 0.649 4.819 4.170 -0.000 0.000 0.310 61 I C -1.245 175.001 176.117 0.216 0.000 1.117 61 I CA -1.136 60.277 61.300 0.188 0.000 1.003 61 I CB 2.533 40.576 38.000 0.072 0.000 1.228 61 I HN 0.247 nan 8.210 nan 0.000 0.443 62 K N 2.824 123.315 120.400 0.152 0.000 2.345 62 K HA 0.701 5.021 4.320 -0.000 0.000 0.255 62 K C -1.495 175.224 176.600 0.198 0.000 0.934 62 K CA -0.880 55.476 56.287 0.114 0.000 0.801 62 K CB 3.020 35.514 32.500 -0.010 0.000 1.137 62 K HN 0.470 nan 8.250 nan 0.000 0.424 63 V N 2.303 122.309 119.914 0.154 0.000 2.444 63 V HA 0.091 4.211 4.120 -0.000 0.000 0.294 63 V C -0.356 175.715 176.094 -0.038 0.000 1.022 63 V CA -0.881 61.468 62.300 0.082 0.000 0.850 63 V CB 1.688 33.467 31.823 -0.073 0.000 0.992 63 V HN 0.713 nan 8.190 nan 0.000 0.426 64 D N 3.832 124.072 120.400 -0.268 0.000 2.325 64 D HA 0.099 4.739 4.640 -0.000 0.000 0.251 64 D C 1.242 177.342 176.300 -0.334 0.000 1.196 64 D CA -0.198 53.326 54.000 -0.793 0.000 0.866 64 D CB 2.130 42.523 40.800 -0.679 0.000 1.101 64 D HN 0.446 nan 8.370 nan 0.000 0.476 65 V N 1.727 121.470 119.914 -0.285 0.000 2.568 65 V HA -0.160 3.960 4.120 -0.000 0.000 0.253 65 V C 1.280 177.361 176.094 -0.021 0.000 1.072 65 V CA 1.375 63.631 62.300 -0.073 0.000 1.084 65 V CB -0.186 31.626 31.823 -0.017 0.000 0.676 65 V HN 0.424 nan 8.190 nan 0.000 0.469 66 D N -0.013 120.382 120.400 -0.009 0.000 2.216 66 D HA -0.063 4.577 4.640 -0.000 0.000 0.208 66 D C 2.126 178.418 176.300 -0.013 0.000 0.960 66 D CA 1.206 55.225 54.000 0.031 0.000 0.861 66 D CB 0.166 41.034 40.800 0.113 0.000 0.985 66 D HN 0.675 nan 8.370 nan 0.000 0.493 67 E N 0.640 120.809 120.200 -0.052 0.000 2.110 67 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 67 E C 0.337 176.921 176.600 -0.027 0.000 0.988 67 E CA 0.745 57.123 56.400 -0.037 0.000 0.804 67 E CB 0.471 30.141 29.700 -0.049 0.000 0.745 67 E HN -0.043 nan 8.360 nan 0.000 0.458 68 V N 1.902 121.792 119.914 -0.041 0.000 2.572 68 V HA 0.030 4.150 4.120 -0.000 0.000 0.274 68 V C 1.077 177.136 176.094 -0.058 0.000 1.075 68 V CA 0.311 62.586 62.300 -0.042 0.000 1.237 68 V CB 0.477 32.272 31.823 -0.047 0.000 1.517 68 V HN 0.212 nan 8.190 nan 0.000 0.616 69 S N 0.805 116.479 115.700 -0.043 0.000 2.400 69 S HA -0.253 4.217 4.470 -0.000 0.000 0.232 69 S C 1.597 176.159 174.600 -0.063 0.000 1.025 69 S CA 1.724 59.895 58.200 -0.047 0.000 0.993 69 S CB -0.127 63.054 63.200 -0.030 0.000 0.808 69 S HN 0.690 nan 8.310 nan 0.000 0.478 70 E N 1.449 121.615 120.200 -0.056 0.000 2.130 70 E HA -0.072 4.278 4.350 -0.000 0.000 0.196 70 E C 2.053 178.599 176.600 -0.090 0.000 0.998 70 E CA 1.199 57.566 56.400 -0.056 0.000 0.806 70 E CB -0.747 28.932 29.700 -0.036 0.000 0.738 70 E HN 0.442 nan 8.360 nan 0.000 0.459 71 V N 0.948 120.777 119.914 -0.141 0.000 2.379 71 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 71 V C 2.580 178.534 176.094 -0.233 0.000 1.044 71 V CA 2.044 64.190 62.300 -0.257 0.000 1.036 71 V CB -0.761 30.760 31.823 -0.503 0.000 0.664 71 V HN 0.572 nan 8.190 nan 0.000 0.453 72 T N -1.980 112.460 114.554 -0.189 0.000 2.951 72 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 72 T C 1.631 176.216 174.700 -0.191 0.000 1.073 72 T CA 1.207 63.162 62.100 -0.242 0.000 1.134 72 T CB -0.211 68.549 68.868 -0.181 0.000 0.884 72 T HN 0.507 nan 8.240 nan 0.000 0.479 73 E N 0.928 121.053 120.200 -0.125 0.000 2.152 73 E HA -0.019 4.331 4.350 -0.000 0.000 0.192 73 E C 2.107 178.658 176.600 -0.081 0.000 0.983 73 E CA 0.858 57.204 56.400 -0.091 0.000 0.818 73 E CB -0.098 29.564 29.700 -0.064 0.000 0.758 73 E HN 0.512 nan 8.360 nan 0.000 0.467 74 K N 0.783 121.134 120.400 -0.081 0.000 2.116 74 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 74 K C 1.665 178.240 176.600 -0.041 0.000 1.052 74 K CA 0.781 57.041 56.287 -0.045 0.000 0.952 74 K CB 0.332 32.819 32.500 -0.022 0.000 0.729 74 K HN -0.125 nan 8.250 nan 0.000 0.446 75 E N 0.509 120.650 120.200 -0.098 0.000 2.489 75 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 75 E C -0.501 176.000 176.600 -0.165 0.000 1.057 75 E CA 0.070 56.412 56.400 -0.097 0.000 0.866 75 E CB -0.299 29.317 29.700 -0.141 0.000 0.916 75 E HN 0.268 nan 8.360 nan 0.000 0.500 76 N N 1.105 119.715 118.700 -0.151 0.000 2.641 76 N HA -0.162 4.578 4.740 -0.000 0.000 0.267 76 N C -1.173 174.238 175.510 -0.165 0.000 1.087 76 N CA 0.132 53.106 53.050 -0.126 0.000 0.731 76 N CB -0.676 37.767 38.487 -0.074 0.000 0.886 76 N HN 0.023 nan 8.380 nan 0.000 0.547 77 I N 1.779 122.222 120.570 -0.213 0.000 2.297 77 I HA 0.142 4.312 4.170 -0.000 0.000 0.291 77 I C 2.037 178.087 176.117 -0.112 0.000 1.033 77 I CA -0.210 60.957 61.300 -0.221 0.000 1.253 77 I CB 0.160 37.953 38.000 -0.345 0.000 1.396 77 I HN 0.536 nan 8.210 nan 0.000 0.476 78 T N 2.803 117.312 114.554 -0.074 0.000 2.671 78 T HA 0.028 4.378 4.350 -0.000 0.000 0.250 78 T C 0.950 175.648 174.700 -0.004 0.000 1.068 78 T CA 0.405 62.486 62.100 -0.033 0.000 1.177 78 T CB -0.218 68.637 68.868 -0.022 0.000 0.876 78 T HN 0.557 nan 8.240 nan 0.000 0.405 79 S N 0.498 116.199 115.700 0.002 0.000 2.722 79 S HA 0.747 5.217 4.470 -0.000 0.000 0.292 79 S C -0.700 173.912 174.600 0.020 0.000 1.135 79 S CA -1.027 57.192 58.200 0.031 0.000 1.003 79 S CB 1.231 64.452 63.200 0.035 0.000 1.067 79 S HN 0.337 nan 8.310 nan 0.000 0.546 80 M N 2.276 121.898 119.600 0.037 0.000 2.393 80 M HA 0.593 5.073 4.480 -0.000 0.000 0.316 80 M C -2.607 173.681 176.300 -0.020 0.000 1.087 80 M CA -2.154 53.135 55.300 -0.019 0.000 0.937 80 M CB 1.935 34.511 32.600 -0.040 0.000 1.668 80 M HN 0.582 nan 8.290 nan 0.000 0.438 81 P HA 0.466 nan 4.420 nan 0.000 0.279 81 P C -1.182 176.022 177.300 -0.159 0.000 1.276 81 P CA -0.427 62.571 63.100 -0.170 0.000 0.801 81 P CB 0.808 32.320 31.700 -0.314 0.000 1.127 82 T N 0.553 114.985 114.554 -0.203 0.000 2.848 82 T HA 0.544 4.894 4.350 -0.000 0.000 0.285 82 T C -0.817 173.795 174.700 -0.146 0.000 0.995 82 T CA -0.043 62.015 62.100 -0.069 0.000 0.970 82 T CB 0.239 69.114 68.868 0.011 0.000 0.976 82 T HN 0.106 nan 8.240 nan 0.000 0.441 83 F N 2.463 122.510 119.950 0.161 0.000 2.436 83 F HA 0.568 5.095 4.527 0.000 0.000 0.340 83 F C 0.752 176.642 175.800 0.150 0.000 1.113 83 F CA -0.917 57.166 58.000 0.137 0.000 1.022 83 F CB 1.429 40.475 39.000 0.077 0.000 1.128 83 F HN 0.111 nan 8.300 nan 0.000 0.466 84 K N 2.581 123.182 120.400 0.336 0.000 2.316 84 K HA 0.704 5.024 4.320 -0.000 0.000 0.251 84 K C -1.218 175.394 176.600 0.021 0.000 0.934 84 K CA -1.078 55.296 56.287 0.146 0.000 0.802 84 K CB 2.874 35.500 32.500 0.210 0.000 1.171 84 K HN 0.500 nan 8.250 nan 0.000 0.426 85 V N 0.162 119.957 119.914 -0.198 0.000 2.581 85 V HA 0.575 4.695 4.120 -0.000 0.000 0.303 85 V C -1.450 174.372 176.094 -0.452 0.000 1.041 85 V CA -0.595 61.542 62.300 -0.272 0.000 0.907 85 V CB 0.772 32.336 31.823 -0.431 0.000 0.994 85 V HN 0.593 nan 8.190 nan 0.000 0.442 86 Y N 2.851 123.032 120.300 -0.199 0.000 2.364 86 Y HA 0.646 5.196 4.550 -0.000 0.000 0.340 86 Y C 0.323 176.112 175.900 -0.184 0.000 0.975 86 Y CA -0.740 57.269 58.100 -0.152 0.000 1.089 86 Y CB 2.132 40.522 38.460 -0.116 0.000 1.192 86 Y HN 0.556 nan 8.280 nan 0.000 0.454 87 K N 3.733 124.116 120.400 -0.029 0.000 2.425 87 K HA 0.230 4.550 4.320 -0.000 0.000 0.259 87 K C -0.562 176.047 176.600 0.014 0.000 0.978 87 K CA -0.310 55.956 56.287 -0.036 0.000 0.883 87 K CB 0.625 33.091 32.500 -0.056 0.000 1.110 87 K HN 0.865 nan 8.250 nan 0.000 0.436 88 N N 2.419 121.127 118.700 0.013 0.000 2.740 88 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 88 N C 0.530 176.054 175.510 0.025 0.000 1.062 88 N CA 1.215 54.273 53.050 0.014 0.000 0.704 88 N CB -1.007 37.489 38.487 0.015 0.000 0.968 88 N HN 1.101 nan 8.380 nan 0.000 0.547 89 G N -1.803 107.017 108.800 0.034 0.000 2.179 89 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 89 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 89 G C -0.020 174.957 174.900 0.128 0.000 0.977 89 G CA 0.593 45.715 45.100 0.036 0.000 0.641 89 G HN 0.636 nan 8.290 nan 0.000 0.533 90 S N -0.647 115.145 115.700 0.153 0.000 2.532 90 S HA 0.693 5.163 4.470 -0.000 0.000 0.301 90 S C 0.302 174.971 174.600 0.115 0.000 1.083 90 S CA 0.469 58.761 58.200 0.154 0.000 1.025 90 S CB 1.620 64.861 63.200 0.068 0.000 1.056 90 S HN 1.149 nan 8.310 nan 0.000 0.494 91 S N 2.399 118.109 115.700 0.017 0.000 2.488 91 S HA 0.216 4.686 4.470 -0.000 0.000 0.278 91 S C 0.918 175.407 174.600 -0.185 0.000 1.259 91 S CA -0.348 57.655 58.200 -0.328 0.000 1.061 91 S CB 0.041 63.081 63.200 -0.268 0.000 0.910 91 S HN 0.766 nan 8.310 nan 0.000 0.491 92 V N 1.116 120.896 119.914 -0.224 0.000 3.570 92 V HA 0.517 4.637 4.120 -0.000 0.000 0.257 92 V C 0.137 176.201 176.094 -0.049 0.000 1.272 92 V CA 0.192 62.431 62.300 -0.101 0.000 1.079 92 V CB -0.041 31.743 31.823 -0.064 0.000 0.829 92 V HN 0.702 nan 8.190 nan 0.000 0.454 93 D N 0.649 120.989 120.400 -0.100 0.000 2.927 93 D HA 0.566 5.206 4.640 -0.000 0.000 0.219 93 D C -0.871 175.416 176.300 -0.022 0.000 1.248 93 D CA 0.461 54.461 54.000 -0.000 0.000 0.861 93 D CB 2.441 43.326 40.800 0.142 0.000 1.677 93 D HN 0.478 nan 8.370 nan 0.000 0.511 94 T N 0.636 115.204 114.554 0.023 0.000 2.861 94 T HA 0.667 5.017 4.350 -0.000 0.000 0.287 94 T C -1.225 173.533 174.700 0.096 0.000 1.003 94 T CA -0.820 61.315 62.100 0.058 0.000 0.977 94 T CB 1.219 70.105 68.868 0.031 0.000 0.996 94 T HN 0.236 nan 8.240 nan 0.000 0.448 95 L N 3.884 125.204 121.223 0.161 0.000 2.341 95 L HA 0.772 5.112 4.340 -0.000 0.000 0.278 95 L C -1.667 175.326 176.870 0.206 0.000 1.005 95 L CA -0.839 54.106 54.840 0.175 0.000 0.818 95 L CB 1.302 43.474 42.059 0.188 0.000 1.259 95 L HN 0.757 nan 8.230 nan 0.000 0.418 96 L N 5.694 127.001 121.223 0.139 0.000 2.295 96 L HA 0.981 5.321 4.340 -0.000 0.000 0.285 96 L C 0.603 177.549 176.870 0.127 0.000 1.035 96 L CA 0.236 55.144 54.840 0.113 0.000 0.806 96 L CB 1.250 43.348 42.059 0.065 0.000 1.214 96 L HN 0.910 nan 8.230 nan 0.000 0.426 97 G N 2.176 111.056 108.800 0.134 0.000 2.541 97 G HA2 0.280 4.240 3.960 -0.000 0.000 0.686 97 G HA3 0.280 4.240 3.960 -0.000 0.000 0.686 97 G C -0.826 174.200 174.900 0.210 0.000 1.286 97 G CA -0.417 44.761 45.100 0.130 0.000 0.894 97 G HN 0.912 nan 8.290 nan 0.000 0.575 98 A N 0.564 123.480 122.820 0.160 0.000 3.215 98 A HA 0.632 4.952 4.320 -0.000 0.000 0.320 98 A C 0.261 177.905 177.584 0.099 0.000 1.084 98 A CA -0.135 52.016 52.037 0.189 0.000 0.969 98 A CB -0.110 18.979 19.000 0.147 0.000 1.064 98 A HN 0.796 nan 8.150 nan 0.000 0.513 99 N N 0.788 119.530 118.700 0.070 0.000 2.444 99 N HA 0.116 4.856 4.740 -0.000 0.000 0.262 99 N C -0.432 175.027 175.510 -0.084 0.000 0.974 99 N CA -0.273 52.772 53.050 -0.009 0.000 0.933 99 N CB 1.256 39.742 38.487 -0.003 0.000 1.137 99 N HN 0.289 nan 8.380 nan 0.000 0.498 100 D N 1.384 121.656 120.400 -0.214 0.000 2.116 100 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 100 D C 1.520 177.591 176.300 -0.382 0.000 0.998 100 D CA 1.494 55.166 54.000 -0.547 0.000 0.836 100 D CB 0.111 40.427 40.800 -0.807 0.000 0.951 100 D HN 0.416 nan 8.370 nan 0.000 0.449 101 S N -0.593 114.979 115.700 -0.213 0.000 2.370 101 S HA -0.173 4.297 4.470 -0.000 0.000 0.226 101 S C 1.966 176.542 174.600 -0.039 0.000 1.033 101 S CA 1.329 59.469 58.200 -0.099 0.000 1.011 101 S CB -0.235 62.925 63.200 -0.067 0.000 0.852 101 S HN 0.385 nan 8.310 nan 0.000 0.457 102 A N 0.431 123.230 122.820 -0.035 0.000 2.016 102 A HA 0.107 4.427 4.320 -0.000 0.000 0.217 102 A C 2.005 179.586 177.584 -0.005 0.000 1.162 102 A CA 0.875 52.907 52.037 -0.007 0.000 0.662 102 A CB -0.422 18.582 19.000 0.008 0.000 0.812 102 A HN 0.450 nan 8.150 nan 0.000 0.450 103 L N -0.075 121.140 121.223 -0.014 0.000 2.109 103 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 103 L C 2.145 179.053 176.870 0.063 0.000 1.086 103 L CA 2.273 57.087 54.840 -0.044 0.000 0.760 103 L CB -0.495 41.503 42.059 -0.102 0.000 0.910 103 L HN 0.386 nan 8.230 nan 0.000 0.437 104 K N -0.971 119.545 120.400 0.194 0.000 2.057 104 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 104 K C 2.095 178.697 176.600 0.003 0.000 1.050 104 K CA 1.473 57.864 56.287 0.175 0.000 0.935 104 K CB -0.131 32.559 32.500 0.317 0.000 0.715 104 K HN 0.469 nan 8.250 nan 0.000 0.439 105 Q N 0.590 120.397 119.800 0.011 0.000 2.077 105 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 105 Q C 2.286 178.260 176.000 -0.044 0.000 0.989 105 Q CA 1.703 57.495 55.803 -0.019 0.000 0.853 105 Q CB -0.185 28.547 28.738 -0.010 0.000 0.907 105 Q HN 0.300 nan 8.270 nan 0.000 0.418 106 L N 1.070 122.279 121.223 -0.024 0.000 2.017 106 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 106 L C 2.269 179.149 176.870 0.017 0.000 1.073 106 L CA 1.550 56.397 54.840 0.012 0.000 0.745 106 L CB -0.448 41.627 42.059 0.028 0.000 0.894 106 L HN 0.337 nan 8.230 nan 0.000 0.432 107 I N -3.446 117.073 120.570 -0.086 0.000 2.761 107 I HA -0.115 4.055 4.170 -0.000 0.000 0.261 107 I C 1.968 177.927 176.117 -0.265 0.000 1.198 107 I CA 1.190 62.392 61.300 -0.163 0.000 1.482 107 I CB -0.613 37.231 38.000 -0.259 0.000 1.100 107 I HN 0.371 nan 8.210 nan 0.000 0.445 108 E N 1.504 121.533 120.200 -0.285 0.000 2.274 108 E HA -0.146 4.203 4.350 -0.000 0.000 0.194 108 E C 2.008 178.534 176.600 -0.123 0.000 0.996 108 E CA 0.340 56.620 56.400 -0.200 0.000 0.840 108 E CB 0.104 29.741 29.700 -0.104 0.000 0.772 108 E HN 0.372 nan 8.360 nan 0.000 0.491 109 K N -0.241 120.054 120.400 -0.174 0.000 2.280 109 K HA -0.152 4.168 4.320 -0.000 0.000 0.202 109 K C 0.610 176.883 176.600 -0.545 0.000 1.047 109 K CA 1.135 57.202 56.287 -0.367 0.000 0.942 109 K CB 0.183 32.390 32.500 -0.489 0.000 0.739 109 K HN 0.259 nan 8.250 nan 0.000 0.457 110 Y N -1.732 118.537 120.300 -0.053 0.000 2.432 110 Y HA 0.344 4.894 4.550 0.000 0.000 0.252 110 Y C 0.493 176.391 175.900 -0.002 0.000 1.097 110 Y CA -0.256 57.826 58.100 -0.030 0.000 1.250 110 Y CB 1.000 39.434 38.460 -0.043 0.000 1.245 110 Y HN -0.048 nan 8.280 nan 0.000 0.522 111 A N 0.000 122.892 122.820 0.120 0.000 2.254 111 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 111 A CA 0.000 52.138 52.037 0.168 0.000 0.836 111 A CB 0.000 19.152 19.000 0.253 0.000 0.831 111 A HN 0.000 nan 8.150 nan 0.000 0.486