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 1kqs_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 0.000 176.202 176.300 -0.163 0.000 0.000 10 R CA 0.000 56.055 56.100 -0.075 0.000 0.000 10 R CB 0.000 30.279 30.300 -0.035 0.000 0.000 11 T N -0.084 114.386 114.554 -0.139 0.000 3.025 11 T HA -0.000 4.350 4.350 0.000 0.000 0.270 11 T C 1.558 176.171 174.700 -0.145 0.000 1.126 11 T CA 1.631 63.612 62.100 -0.199 0.000 1.105 11 T CB -0.865 68.026 68.868 0.039 0.000 0.884 11 T HN 0.580 nan 8.240 nan 0.000 0.522 12 G N 1.978 110.729 108.800 -0.081 0.000 2.499 12 G HA2 -0.268 3.692 3.960 0.000 0.000 0.221 12 G HA3 -0.268 3.692 3.960 0.000 0.000 0.221 12 G C 1.518 176.403 174.900 -0.025 0.000 1.109 12 G CA 0.763 45.849 45.100 -0.025 0.000 0.749 12 G HN 0.660 nan 8.290 nan 0.000 0.568 13 R N -0.702 119.723 120.500 -0.124 0.000 2.280 13 R HA 0.174 4.514 4.340 0.000 0.000 0.207 13 R C 1.531 177.898 176.300 0.112 0.000 1.043 13 R CA 0.575 56.634 56.100 -0.069 0.000 1.006 13 R CB -0.507 29.698 30.300 -0.158 0.000 0.885 13 R HN 0.417 nan 8.270 nan 0.000 0.467 14 F N 1.740 121.752 119.950 0.103 0.000 2.797 14 F HA 0.205 4.732 4.527 0.000 0.000 0.302 14 F C 1.735 177.541 175.800 0.009 0.000 1.130 14 F CA -0.188 57.909 58.000 0.162 0.000 1.387 14 F CB 0.247 39.428 39.000 0.302 0.000 1.107 14 F HN 0.336 nan 8.300 nan 0.000 0.577 15 G N 2.490 111.393 108.800 0.171 0.000 2.602 15 G HA2 -0.326 3.634 3.960 0.000 0.000 0.306 15 G HA3 -0.326 3.634 3.960 0.000 0.000 0.306 15 G C -1.712 173.201 174.900 0.023 0.000 1.301 15 G CA 0.035 45.171 45.100 0.060 0.000 0.974 15 G HN 0.221 nan 8.290 nan 0.000 0.547 16 P HA 0.214 nan 4.420 nan 0.000 0.254 16 P C 0.429 177.647 177.300 -0.138 0.000 1.494 16 P CA 0.076 63.142 63.100 -0.056 0.000 0.961 16 P CB 0.123 31.797 31.700 -0.045 0.000 1.493 17 R N -1.031 119.301 120.500 -0.280 0.000 2.607 17 R HA 0.379 4.719 4.340 0.000 0.000 0.261 17 R C 0.523 176.480 176.300 -0.572 0.000 1.051 17 R CA -0.552 55.183 56.100 -0.609 0.000 1.110 17 R CB 0.306 29.884 30.300 -1.204 0.000 1.158 17 R HN 0.015 nan 8.270 nan 0.000 0.543 18 Y N -1.220 119.019 120.300 -0.102 0.000 3.021 18 Y HA -0.362 4.188 4.550 -0.000 0.000 0.469 18 Y C 0.901 176.757 175.900 -0.073 0.000 1.266 18 Y CA 0.880 58.901 58.100 -0.133 0.000 2.486 18 Y CB -1.538 36.758 38.460 -0.272 0.000 0.892 18 Y HN 1.004 nan 8.280 nan 0.000 0.506 19 G N -0.500 108.344 108.800 0.074 0.000 2.612 19 G HA2 -0.061 3.899 3.960 0.000 0.000 0.686 19 G HA3 -0.061 3.899 3.960 0.000 0.000 0.686 19 G C 0.163 175.104 174.900 0.068 0.000 1.274 19 G CA -0.459 44.673 45.100 0.052 0.000 0.849 19 G HN 0.330 nan 8.290 nan 0.000 0.595 20 L N 0.262 121.513 121.223 0.047 0.000 1.932 20 L HA -0.123 4.217 4.340 0.000 0.000 0.217 20 L C 3.153 180.052 176.870 0.049 0.000 1.077 20 L CA 2.445 57.313 54.840 0.047 0.000 0.765 20 L CB -0.560 41.517 42.059 0.031 0.000 0.888 20 L HN 0.774 nan 8.230 nan 0.000 0.433 21 K N -0.052 120.369 120.400 0.033 0.000 2.059 21 K HA -0.229 4.091 4.320 0.000 0.000 0.212 21 K C 2.040 178.657 176.600 0.029 0.000 1.050 21 K CA 1.662 57.964 56.287 0.025 0.000 0.927 21 K CB -0.330 32.178 32.500 0.013 0.000 0.714 21 K HN 0.247 nan 8.250 nan 0.000 0.447 22 I N 1.243 121.831 120.570 0.031 0.000 2.118 22 I HA -0.354 3.816 4.170 0.000 0.000 0.241 22 I C 2.591 178.752 176.117 0.074 0.000 1.070 22 I CA 1.663 62.975 61.300 0.020 0.000 1.327 22 I CB -0.231 37.765 38.000 -0.008 0.000 1.034 22 I HN 0.269 nan 8.210 nan 0.000 0.405 23 R N -0.021 120.567 120.500 0.146 0.000 2.200 23 R HA -0.000 4.340 4.340 0.000 0.000 0.208 23 R C 1.924 178.310 176.300 0.143 0.000 1.033 23 R CA 0.703 56.954 56.100 0.252 0.000 1.000 23 R CB -0.690 29.836 30.300 0.376 0.000 0.906 23 R HN 0.143 nan 8.270 nan 0.000 0.462 24 V N 1.760 121.727 119.914 0.089 0.000 2.427 24 V HA -0.120 4.000 4.120 0.000 0.000 0.248 24 V C 2.296 178.410 176.094 0.034 0.000 1.051 24 V CA 1.696 64.028 62.300 0.054 0.000 1.048 24 V CB -0.427 31.419 31.823 0.039 0.000 0.666 24 V HN 0.354 nan 8.190 nan 0.000 0.456 25 R N -0.909 119.606 120.500 0.026 0.000 2.193 25 R HA 0.001 4.341 4.340 0.000 0.000 0.213 25 R C 2.083 178.367 176.300 -0.026 0.000 1.055 25 R CA 0.672 56.768 56.100 -0.007 0.000 0.995 25 R CB -0.148 30.138 30.300 -0.023 0.000 0.893 25 R HN 0.380 nan 8.270 nan 0.000 0.459 26 V N 0.698 120.623 119.914 0.018 0.000 2.488 26 V HA -0.126 3.994 4.120 0.000 0.000 0.246 26 V C 2.320 178.409 176.094 -0.007 0.000 1.046 26 V CA 1.878 64.185 62.300 0.012 0.000 1.053 26 V CB -0.249 31.666 31.823 0.153 0.000 0.679 26 V HN 0.334 nan 8.190 nan 0.000 0.458 27 A N -0.240 122.588 122.820 0.013 0.000 1.897 27 A HA -0.186 4.134 4.320 0.000 0.000 0.215 27 A C 1.957 179.551 177.584 0.017 0.000 1.181 27 A CA 1.785 53.826 52.037 0.007 0.000 0.620 27 A CB -0.523 18.485 19.000 0.014 0.000 0.821 27 A HN 0.500 nan 8.150 nan 0.000 0.443 28 D N -0.169 120.238 120.400 0.012 0.000 2.084 28 D HA -0.110 4.530 4.640 0.000 0.000 0.194 28 D C 2.105 178.417 176.300 0.020 0.000 0.990 28 D CA 1.534 55.543 54.000 0.016 0.000 0.826 28 D CB -0.485 40.319 40.800 0.006 0.000 0.971 28 D HN 0.161 nan 8.370 nan 0.000 0.453 29 V N 1.155 121.053 119.914 -0.026 0.000 2.287 29 V HA -0.225 3.895 4.120 0.000 0.000 0.248 29 V C 2.146 178.264 176.094 0.040 0.000 1.053 29 V CA 1.794 64.056 62.300 -0.063 0.000 1.027 29 V CB -0.467 31.189 31.823 -0.279 0.000 0.646 29 V HN 0.253 nan 8.190 nan 0.000 0.447 30 E N -0.554 119.674 120.200 0.047 0.000 2.274 30 E HA -0.105 4.245 4.350 0.000 0.000 0.194 30 E C 2.120 178.844 176.600 0.208 0.000 0.996 30 E CA 0.982 57.498 56.400 0.193 0.000 0.840 30 E CB -0.053 29.720 29.700 0.122 0.000 0.772 30 E HN 0.647 nan 8.360 nan 0.000 0.491 31 I N 1.095 121.739 120.570 0.125 0.000 2.286 31 I HA -0.226 3.944 4.170 0.000 0.000 0.245 31 I C 2.228 178.428 176.117 0.138 0.000 1.104 31 I CA 1.142 62.503 61.300 0.100 0.000 1.397 31 I CB 0.148 38.182 38.000 0.058 0.000 1.072 31 I HN -0.069 nan 8.210 nan 0.000 0.417 32 K N -0.334 120.166 120.400 0.167 0.000 2.097 32 K HA -0.255 4.065 4.320 0.000 0.000 0.205 32 K C 2.147 178.967 176.600 0.368 0.000 1.050 32 K CA 1.402 57.814 56.287 0.209 0.000 0.938 32 K CB -0.295 32.308 32.500 0.171 0.000 0.718 32 K HN 0.401 nan 8.250 nan 0.000 0.442 33 H N 1.358 120.591 119.070 0.272 0.000 2.352 33 H HA -0.052 4.504 4.556 0.000 0.000 0.299 33 H C 0.962 176.560 175.328 0.449 0.000 1.097 33 H CA 1.788 58.081 56.048 0.407 0.000 1.311 33 H CB 0.249 30.199 29.762 0.314 0.000 1.377 33 H HN 0.008 nan 8.280 nan 0.000 0.504 34 K N 0.324 120.876 120.400 0.253 0.000 2.404 34 K HA 0.101 4.421 4.320 0.000 0.000 0.194 34 K C 0.247 176.838 176.600 -0.016 0.000 1.023 34 K CA -0.116 56.221 56.287 0.084 0.000 1.094 34 K CB 0.646 33.177 32.500 0.052 0.000 0.841 34 K HN 0.183 nan 8.250 nan 0.000 0.523 35 K N 1.646 122.006 120.400 -0.068 0.000 2.276 35 K HA 0.082 4.402 4.320 0.000 0.000 0.259 35 K C -0.166 176.035 176.600 -0.665 0.000 1.001 35 K CA 0.064 56.188 56.287 -0.273 0.000 0.927 35 K CB 0.505 32.915 32.500 -0.150 0.000 0.969 35 K HN -0.063 nan 8.250 nan 0.000 0.490 36 K N 2.727 122.896 120.400 -0.385 0.000 2.416 36 K HA 0.043 4.363 4.320 0.000 0.000 0.283 36 K C -0.378 175.992 176.600 -0.384 0.000 1.037 36 K CA 0.082 56.187 56.287 -0.304 0.000 0.995 36 K CB 0.282 32.700 32.500 -0.138 0.000 0.938 36 K HN 0.424 nan 8.250 nan 0.000 0.475 37 H N 2.335 121.420 119.070 0.025 0.000 2.469 37 H HA 0.206 4.762 4.556 0.000 0.000 0.342 37 H C -0.458 174.877 175.328 0.012 0.000 1.115 37 H CA -0.791 55.253 56.048 -0.007 0.000 1.204 37 H CB 1.354 31.090 29.762 -0.043 0.000 1.492 37 H HN 0.303 nan 8.280 nan 0.000 0.499 38 K N 1.615 122.083 120.400 0.113 0.000 2.316 38 K HA 0.157 4.477 4.320 0.000 0.000 0.289 38 K C 0.115 176.772 176.600 0.095 0.000 1.070 38 K CA -0.264 56.068 56.287 0.074 0.000 0.928 38 K CB 0.697 33.213 32.500 0.027 0.000 1.039 38 K HN 0.411 nan 8.250 nan 0.000 0.480 39 C N 5.096 124.479 119.300 0.137 0.000 2.642 39 C HA 0.065 4.525 4.460 0.000 0.000 0.420 39 C C -0.854 174.209 174.990 0.121 0.000 1.349 39 C CA -1.498 57.620 59.018 0.167 0.000 1.821 39 C CB 0.048 27.919 27.740 0.217 0.000 2.637 39 C HN 0.735 nan 8.230 nan 0.000 0.605 40 P HA -0.085 nan 4.420 nan 0.000 0.216 40 P C 1.617 178.891 177.300 -0.044 0.000 1.153 40 P CA 1.053 64.198 63.100 0.075 0.000 0.844 40 P CB 0.067 31.878 31.700 0.185 0.000 0.787 41 V N 0.001 119.804 119.914 -0.184 0.000 2.221 41 V HA -0.192 3.928 4.120 0.000 0.000 0.240 41 V C 1.963 178.001 176.094 -0.093 0.000 1.041 41 V CA 1.843 63.962 62.300 -0.302 0.000 0.991 41 V CB -0.972 30.512 31.823 -0.566 0.000 0.634 41 V HN 0.265 nan 8.190 nan 0.000 0.450 42 C N 0.140 119.440 119.300 -0.000 0.000 2.590 42 C HA 0.630 5.090 4.460 0.000 0.000 0.354 42 C C 1.982 177.040 174.990 0.113 0.000 1.622 42 C CA 0.087 59.156 59.018 0.084 0.000 2.050 42 C CB 0.551 28.395 27.740 0.174 0.000 1.960 42 C HN 0.622 nan 8.230 nan 0.000 0.550 43 G N -0.911 107.988 108.800 0.165 0.000 3.044 43 G HA2 0.249 4.209 3.960 0.000 0.000 0.223 43 G HA3 0.249 4.209 3.960 0.000 0.000 0.223 43 G C 0.160 175.135 174.900 0.125 0.000 1.123 43 G CA -0.105 45.066 45.100 0.118 0.000 0.765 43 G HN 0.561 nan 8.290 nan 0.000 0.546 44 F N 1.651 121.587 119.950 -0.023 0.000 2.563 44 F HA 0.214 4.741 4.527 -0.000 0.000 0.363 44 F C 1.280 177.074 175.800 -0.010 0.000 1.123 44 F CA 0.163 58.126 58.000 -0.062 0.000 1.307 44 F CB 0.983 39.869 39.000 -0.190 0.000 1.115 44 F HN -0.109 nan 8.300 nan 0.000 0.592 45 K N 4.269 124.662 120.400 -0.011 0.000 3.216 45 K HA 0.080 4.400 4.320 0.000 0.000 0.277 45 K C -0.148 176.506 176.600 0.090 0.000 1.246 45 K CA 0.178 56.475 56.287 0.017 0.000 1.227 45 K CB -0.196 32.256 32.500 -0.080 0.000 1.487 45 K HN 0.499 nan 8.250 nan 0.000 0.341 46 K N 1.511 122.021 120.400 0.183 0.000 3.045 46 K HA 0.242 4.562 4.320 0.000 0.000 0.211 46 K C -0.542 176.178 176.600 0.200 0.000 1.141 46 K CA -0.175 56.226 56.287 0.190 0.000 1.036 46 K CB 0.533 33.178 32.500 0.241 0.000 0.851 46 K HN 0.131 nan 8.250 nan 0.000 0.462 47 L N 1.724 123.077 121.223 0.216 0.000 2.272 47 L HA 0.399 4.739 4.340 0.000 0.000 0.289 47 L C -0.100 176.991 176.870 0.367 0.000 1.032 47 L CA -0.489 54.522 54.840 0.285 0.000 0.810 47 L CB 1.006 43.240 42.059 0.292 0.000 1.205 47 L HN 0.059 nan 8.230 nan 0.000 0.422 48 K N 3.084 123.683 120.400 0.332 0.000 2.385 48 K HA 0.450 4.770 4.320 0.000 0.000 0.248 48 K C -0.637 176.090 176.600 0.213 0.000 0.955 48 K CA -1.069 55.395 56.287 0.296 0.000 0.816 48 K CB 2.754 35.327 32.500 0.121 0.000 1.250 48 K HN 0.426 nan 8.250 nan 0.000 0.434 49 R N 1.118 121.579 120.500 -0.065 0.000 2.401 49 R HA 0.093 4.433 4.340 0.000 0.000 0.299 49 R C 0.300 176.347 176.300 -0.422 0.000 1.064 49 R CA 0.337 55.992 56.100 -0.741 0.000 1.000 49 R CB 0.912 30.558 30.300 -1.090 0.000 0.973 49 R HN 0.883 nan 8.270 nan 0.000 0.438 50 A N 3.350 125.917 122.820 -0.422 0.000 2.044 50 A HA 0.272 4.592 4.320 0.000 0.000 0.213 50 A C 0.803 178.244 177.584 -0.237 0.000 1.169 50 A CA 1.081 52.974 52.037 -0.240 0.000 0.724 50 A CB 0.379 19.275 19.000 -0.172 0.000 0.840 50 A HN 0.829 nan 8.150 nan 0.000 0.463 51 G N -2.088 106.511 108.800 -0.336 0.000 2.348 51 G HA2 0.372 4.332 3.960 0.000 0.000 0.296 51 G HA3 0.372 4.332 3.960 0.000 0.000 0.296 51 G C -0.930 173.795 174.900 -0.293 0.000 1.258 51 G CA 0.059 45.016 45.100 -0.239 0.000 0.868 51 G HN 0.017 nan 8.290 nan 0.000 0.488 52 T N 1.462 115.897 114.554 -0.198 0.000 2.759 52 T HA 0.401 4.751 4.350 0.000 0.000 0.273 52 T C 1.529 176.106 174.700 -0.206 0.000 0.938 52 T CA 2.023 63.997 62.100 -0.209 0.000 1.197 52 T CB -0.135 68.647 68.868 -0.143 0.000 0.887 52 T HN 2.256 nan 8.240 nan 0.000 0.540 53 G N 3.722 112.383 108.800 -0.231 0.000 2.179 53 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 53 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 53 G C 0.147 174.999 174.900 -0.080 0.000 0.977 53 G CA -0.299 44.765 45.100 -0.060 0.000 0.641 53 G HN 0.699 nan 8.290 nan 0.000 0.533 54 I N -0.361 119.993 120.570 -0.361 0.000 2.377 54 I HA 0.648 4.818 4.170 0.000 0.000 0.293 54 I C -0.142 175.609 176.117 -0.611 0.000 0.987 54 I CA -0.984 60.138 61.300 -0.296 0.000 1.185 54 I CB 1.013 38.884 38.000 -0.214 0.000 1.341 54 I HN 0.090 nan 8.210 nan 0.000 0.455 55 W N 6.500 127.758 121.300 -0.071 0.000 2.950 55 W HA 0.751 5.411 4.660 -0.000 0.000 0.340 55 W C -0.391 176.089 176.519 -0.065 0.000 1.139 55 W CA -0.564 56.749 57.345 -0.052 0.000 1.188 55 W CB 1.521 30.952 29.460 -0.048 0.000 1.426 55 W HN 0.201 nan 8.180 nan 0.000 0.531 56 M N 2.189 121.903 119.600 0.190 0.000 2.520 56 M HA 0.498 4.978 4.480 0.000 0.000 0.283 56 M C -1.680 174.721 176.300 0.169 0.000 1.237 56 M CA -0.576 54.793 55.300 0.114 0.000 0.885 56 M CB 1.796 34.423 32.600 0.044 0.000 1.727 56 M HN 0.635 nan 8.290 nan 0.000 0.468 57 C N 2.697 122.103 119.300 0.177 0.000 2.255 57 C HA 0.610 5.070 4.460 0.000 0.000 0.326 57 C C 1.597 176.682 174.990 0.157 0.000 1.258 57 C CA 0.117 59.256 59.018 0.202 0.000 1.676 57 C CB -0.178 27.713 27.740 0.252 0.000 2.314 57 C HN 1.071 nan 8.230 nan 0.000 0.509 58 G N 2.772 111.659 108.800 0.145 0.000 2.498 58 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 58 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 58 G C 1.287 176.256 174.900 0.114 0.000 1.119 58 G CA 1.325 46.489 45.100 0.108 0.000 0.766 58 G HN 0.953 nan 8.290 nan 0.000 0.552 59 H N 0.250 119.343 119.070 0.040 0.000 2.268 59 H HA -0.095 4.461 4.556 -0.000 0.000 0.304 59 H C 2.550 177.862 175.328 -0.027 0.000 1.064 59 H CA 1.998 58.031 56.048 -0.025 0.000 1.316 59 H CB -0.559 29.162 29.762 -0.068 0.000 1.386 59 H HN 0.285 nan 8.280 nan 0.000 0.496 60 C N -0.746 118.494 119.300 -0.100 0.000 2.912 60 C HA 0.529 4.989 4.460 0.000 0.000 0.274 60 C C 1.956 176.941 174.990 -0.009 0.000 1.248 60 C CA 0.688 59.619 59.018 -0.145 0.000 1.694 60 C CB -0.100 27.595 27.740 -0.074 0.000 2.024 60 C HN 0.886 nan 8.230 nan 0.000 0.605 61 G N -0.213 108.624 108.800 0.062 0.000 2.175 61 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 61 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 61 G C -0.104 174.876 174.900 0.133 0.000 0.982 61 G CA 0.281 45.426 45.100 0.075 0.000 0.641 61 G HN 0.893 nan 8.290 nan 0.000 0.527 62 Y N 2.017 122.337 120.300 0.034 0.000 2.802 62 Y HA 0.384 4.934 4.550 0.000 0.000 0.333 62 Y C 0.755 176.694 175.900 0.065 0.000 1.244 62 Y CA 0.387 58.514 58.100 0.045 0.000 1.558 62 Y CB 0.366 38.859 38.460 0.054 0.000 1.233 62 Y HN 0.216 nan 8.280 nan 0.000 0.547 63 K N 8.140 128.350 120.400 -0.316 0.000 2.263 63 K HA 0.486 4.806 4.320 0.000 0.000 0.272 63 K C -1.056 175.245 176.600 -0.500 0.000 1.033 63 K CA -0.535 55.585 56.287 -0.278 0.000 0.884 63 K CB 0.348 32.765 32.500 -0.139 0.000 1.107 63 K HN 0.746 nan 8.250 nan 0.000 0.460 64 I N 0.520 120.905 120.570 -0.307 0.000 2.910 64 I HA 0.619 4.789 4.170 0.000 0.000 0.310 64 I C -0.457 175.672 176.117 0.019 0.000 1.043 64 I CA -1.429 59.737 61.300 -0.222 0.000 1.053 64 I CB 2.084 39.999 38.000 -0.141 0.000 1.242 64 I HN 0.437 nan 8.210 nan 0.000 0.452 65 A N 2.359 125.192 122.820 0.022 0.000 2.260 65 A HA 0.864 5.184 4.320 0.000 0.000 0.314 65 A C 0.035 177.687 177.584 0.112 0.000 1.257 65 A CA -0.094 51.992 52.037 0.081 0.000 0.871 65 A CB 0.399 19.415 19.000 0.027 0.000 1.166 65 A HN 1.068 nan 8.150 nan 0.000 0.522 66 G N 0.824 109.764 108.800 0.233 0.000 2.975 66 G HA2 0.641 4.601 3.960 0.000 0.000 0.291 66 G HA3 0.641 4.601 3.960 0.000 0.000 0.291 66 G C 0.318 175.323 174.900 0.176 0.000 1.334 66 G CA -0.049 45.106 45.100 0.090 0.000 0.843 66 G HN 1.152 nan 8.290 nan 0.000 0.548 67 G N -1.550 107.296 108.800 0.076 0.000 2.661 67 G HA2 0.258 4.218 3.960 0.000 0.000 0.272 67 G HA3 0.258 4.218 3.960 0.000 0.000 0.272 67 G C 1.087 176.112 174.900 0.209 0.000 1.296 67 G CA 0.536 45.697 45.100 0.102 0.000 0.998 67 G HN 0.695 nan 8.290 nan 0.000 0.553 68 C N -1.922 117.365 119.300 -0.022 0.000 2.492 68 C HA 0.157 4.617 4.460 0.000 0.000 0.279 68 C C 1.765 176.483 174.990 -0.454 0.000 1.335 68 C CA 0.549 59.334 59.018 -0.388 0.000 1.734 68 C CB -0.958 26.273 27.740 -0.848 0.000 2.027 68 C HN 0.626 nan 8.230 nan 0.000 0.496 69 Y N -0.336 120.134 120.300 0.284 0.000 2.527 69 Y HA 0.354 4.904 4.550 -0.000 0.000 0.247 69 Y C 0.454 176.711 175.900 0.595 0.000 1.138 69 Y CA -0.202 58.086 58.100 0.313 0.000 1.228 69 Y CB -0.087 38.290 38.460 -0.138 0.000 1.252 69 Y HN 0.334 nan 8.280 nan 0.000 0.531 70 Q N 1.051 121.105 119.800 0.424 0.000 2.345 70 Q HA 0.262 4.602 4.340 0.000 0.000 0.275 70 Q C -2.345 173.227 176.000 -0.713 0.000 1.063 70 Q CA -2.263 53.432 55.803 -0.180 0.000 0.819 70 Q CB 2.745 31.431 28.738 -0.085 0.000 1.356 70 Q HN -0.190 nan 8.270 nan 0.000 0.418 71 P HA -0.152 nan 4.420 nan 0.000 0.221 71 P C -0.514 176.419 177.300 -0.612 0.000 1.150 71 P CA 1.201 63.396 63.100 -1.509 0.000 0.800 71 P CB 0.646 31.536 31.700 -1.350 0.000 0.787 72 E N -0.363 119.587 120.200 -0.417 0.000 2.238 72 E HA 0.387 4.737 4.350 0.000 0.000 0.267 72 E C -0.246 176.276 176.600 -0.129 0.000 0.887 72 E CA -0.635 55.640 56.400 -0.208 0.000 0.769 72 E CB 1.958 31.564 29.700 -0.158 0.000 1.187 72 E HN -0.023 nan 8.360 nan 0.000 0.416 73 T N -2.193 112.318 114.554 -0.071 0.000 2.912 73 T HA 0.227 4.577 4.350 0.000 0.000 0.288 73 T C 1.171 175.858 174.700 -0.021 0.000 1.030 73 T CA -0.810 61.271 62.100 -0.030 0.000 1.020 73 T CB 1.365 70.228 68.868 -0.008 0.000 1.056 73 T HN 0.140 nan 8.240 nan 0.000 0.480 74 V N 1.596 121.504 119.914 -0.009 0.000 2.439 74 V HA -0.200 3.920 4.120 0.000 0.000 0.253 74 V C 2.948 179.039 176.094 -0.005 0.000 1.074 74 V CA 2.465 64.762 62.300 -0.006 0.000 1.076 74 V CB -1.576 30.247 31.823 0.001 0.000 0.664 74 V HN 1.071 nan 8.190 nan 0.000 0.461 75 A N 0.292 123.111 122.820 -0.002 0.000 1.975 75 A HA 0.133 4.453 4.320 0.000 0.000 0.215 75 A C 2.390 179.972 177.584 -0.004 0.000 1.170 75 A CA 1.293 53.329 52.037 -0.001 0.000 0.656 75 A CB -0.879 18.123 19.000 0.003 0.000 0.821 75 A HN 0.511 nan 8.150 nan 0.000 0.449 76 G N 0.140 108.934 108.800 -0.009 0.000 2.432 76 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 76 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 76 G C 1.631 176.523 174.900 -0.012 0.000 1.135 76 G CA 1.047 46.140 45.100 -0.012 0.000 0.767 76 G HN 0.577 nan 8.290 nan 0.000 0.550 77 K N 0.587 120.978 120.400 -0.015 0.000 2.062 77 K HA 0.154 4.474 4.320 0.000 0.000 0.205 77 K C 2.912 179.508 176.600 -0.007 0.000 1.051 77 K CA 0.808 57.087 56.287 -0.013 0.000 0.941 77 K CB -0.207 32.283 32.500 -0.016 0.000 0.719 77 K HN 0.223 nan 8.250 nan 0.000 0.440 78 A N 1.373 124.190 122.820 -0.005 0.000 1.986 78 A HA -0.147 4.173 4.320 0.000 0.000 0.220 78 A C 2.356 179.940 177.584 -0.001 0.000 1.171 78 A CA 1.468 53.504 52.037 -0.002 0.000 0.640 78 A CB -0.741 18.259 19.000 -0.001 0.000 0.811 78 A HN 0.072 nan 8.150 nan 0.000 0.451 79 V N -0.011 119.903 119.914 -0.001 0.000 2.261 79 V HA -0.357 3.763 4.120 0.000 0.000 0.246 79 V C 2.615 178.710 176.094 0.002 0.000 1.047 79 V CA 2.276 64.577 62.300 0.001 0.000 1.015 79 V CB -0.829 30.995 31.823 0.002 0.000 0.642 79 V HN 0.612 nan 8.190 nan 0.000 0.446 80 M N -0.285 119.315 119.600 0.001 0.000 2.089 80 M HA -0.284 4.196 4.480 0.000 0.000 0.257 80 M C 2.149 178.450 176.300 0.001 0.000 1.071 80 M CA 2.128 57.429 55.300 0.002 0.000 1.096 80 M CB -0.701 31.898 32.600 -0.000 0.000 1.330 80 M HN 0.327 nan 8.290 nan 0.000 0.403 81 K N 0.819 121.219 120.400 0.000 0.000 1.964 81 K HA 0.050 4.370 4.320 0.000 0.000 0.218 81 K C 1.298 177.898 176.600 0.001 0.000 1.043 81 K CA 0.886 57.173 56.287 0.000 0.000 0.966 81 K CB -0.754 31.746 32.500 -0.001 0.000 0.739 81 K HN 0.302 nan 8.250 nan 0.000 0.443 82 A N 0.000 122.821 122.820 0.001 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 19.001 19.000 0.002 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486