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 2rii_1_Y DATA FIRST_RESID 39 DATA SEQUENCE AAVHNVPLSV LIRPLPSVLD PAKVQSLVDT IREDPDSVPP IDVLWIKGAQ DATA SEQUENCE GGDYFYSFGG CHRYAAYQQL QRETIPAKLV QSTLSDLRVY LGASTPDLQ 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.558 177.584 -0.044 0.000 1.274 39 A CA 0.000 52.041 52.037 0.007 0.000 0.836 39 A CB 0.000 19.017 19.000 0.027 0.000 0.831 40 A N 1.454 124.222 122.820 -0.087 0.000 2.462 40 A HA 0.545 4.870 4.320 0.009 0.000 0.243 40 A C 0.246 177.618 177.584 -0.353 0.000 1.076 40 A CA 0.075 51.979 52.037 -0.223 0.000 0.773 40 A CB 0.078 18.906 19.000 -0.287 0.000 1.010 40 A HN 1.640 nan 8.150 nan 0.000 0.493 41 V N 4.082 123.813 119.914 -0.305 0.000 2.383 41 V HA 0.251 4.377 4.120 0.009 0.000 0.275 41 V C -0.021 175.884 176.094 -0.315 0.000 1.036 41 V CA -0.105 62.050 62.300 -0.242 0.000 0.889 41 V CB 0.486 32.238 31.823 -0.120 0.000 0.985 41 V HN 0.963 nan 8.190 nan 0.000 0.459 42 H N 3.024 122.047 119.070 -0.078 0.000 2.499 42 H HA 0.416 4.977 4.556 0.008 0.000 0.340 42 H C 0.100 175.348 175.328 -0.133 0.000 1.148 42 H CA -0.762 55.218 56.048 -0.114 0.000 1.215 42 H CB 1.067 30.731 29.762 -0.164 0.000 1.529 42 H HN 0.476 nan 8.280 nan 0.000 0.510 43 N N 2.298 121.008 118.700 0.017 0.000 3.034 43 N HA 0.062 4.808 4.740 0.009 0.000 0.265 43 N C -0.830 174.618 175.510 -0.104 0.000 1.166 43 N CA -0.091 52.926 53.050 -0.055 0.000 1.081 43 N CB 0.626 39.088 38.487 -0.041 0.000 1.378 43 N HN 0.260 nan 8.380 nan 0.000 0.520 44 V N 2.056 121.884 119.914 -0.142 0.000 2.567 44 V HA 0.520 4.646 4.120 0.009 0.000 0.289 44 V C -2.271 173.729 176.094 -0.155 0.000 1.049 44 V CA -1.975 60.199 62.300 -0.210 0.000 0.969 44 V CB 1.503 33.148 31.823 -0.296 0.000 0.995 44 V HN 0.266 nan 8.190 nan 0.000 0.471 45 P HA 0.144 nan 4.420 nan 0.000 0.276 45 P C 0.505 177.774 177.300 -0.051 0.000 1.230 45 P CA -0.246 62.800 63.100 -0.090 0.000 0.776 45 P CB 1.236 32.882 31.700 -0.090 0.000 0.888 46 L N 2.912 124.138 121.223 0.005 0.000 2.187 46 L HA -0.182 4.163 4.340 0.009 0.000 0.213 46 L C 2.412 179.353 176.870 0.118 0.000 1.100 46 L CA 2.242 57.158 54.840 0.126 0.000 0.765 46 L CB -1.641 40.474 42.059 0.095 0.000 0.904 46 L HN 0.444 nan 8.230 nan 0.000 0.437 47 S N -2.457 113.264 115.700 0.035 0.000 2.496 47 S HA -0.041 4.434 4.470 0.009 0.000 0.224 47 S C 1.925 176.511 174.600 -0.022 0.000 0.996 47 S CA 0.672 58.881 58.200 0.015 0.000 0.927 47 S CB -0.587 62.612 63.200 -0.001 0.000 0.774 47 S HN 0.196 nan 8.310 nan 0.000 0.524 48 V N 1.335 121.223 119.914 -0.043 0.000 2.667 48 V HA 0.279 4.404 4.120 0.009 0.000 0.252 48 V C 0.639 176.703 176.094 -0.051 0.000 1.065 48 V CA 0.698 62.969 62.300 -0.049 0.000 1.083 48 V CB -0.466 31.300 31.823 -0.096 0.000 0.692 48 V HN 0.527 nan 8.190 nan 0.000 0.468 49 L N 1.690 122.861 121.223 -0.087 0.000 2.361 49 L HA 0.310 4.655 4.340 0.009 0.000 0.278 49 L C -0.232 176.484 176.870 -0.257 0.000 1.113 49 L CA 0.022 54.765 54.840 -0.162 0.000 0.849 49 L CB 0.701 42.643 42.059 -0.195 0.000 1.155 49 L HN 0.160 nan 8.230 nan 0.000 0.452 50 I N 4.578 124.931 120.570 -0.362 0.000 2.337 50 I HA 0.184 4.359 4.170 0.009 0.000 0.291 50 I C 0.298 176.141 176.117 -0.456 0.000 1.046 50 I CA -0.111 60.910 61.300 -0.466 0.000 1.324 50 I CB 0.314 37.812 38.000 -0.835 0.000 1.409 50 I HN 0.555 nan 8.210 nan 0.000 0.494 51 R N 7.514 127.812 120.500 -0.336 0.000 2.505 51 R HA 0.269 4.614 4.340 0.009 0.000 0.284 51 R C -1.825 174.402 176.300 -0.122 0.000 1.324 51 R CA -1.147 54.776 56.100 -0.296 0.000 1.432 51 R CB 0.596 30.666 30.300 -0.383 0.000 1.107 51 R HN 0.496 nan 8.270 nan 0.000 0.587 52 P HA 0.036 nan 4.420 nan 0.000 0.257 52 P C -0.318 177.063 177.300 0.135 0.000 1.281 52 P CA 0.240 63.396 63.100 0.093 0.000 0.826 52 P CB 0.599 32.433 31.700 0.223 0.000 1.237 53 L N 2.833 124.141 121.223 0.141 0.000 2.275 53 L HA 0.348 4.694 4.340 0.009 0.000 0.288 53 L C -1.890 175.031 176.870 0.085 0.000 1.046 53 L CA -2.080 52.852 54.840 0.154 0.000 0.805 53 L CB 1.126 43.326 42.059 0.235 0.000 1.193 53 L HN -0.146 nan 8.230 nan 0.000 0.426 54 P HA 0.104 nan 4.420 nan 0.000 0.275 54 P C -0.751 176.579 177.300 0.050 0.000 1.276 54 P CA -0.065 63.067 63.100 0.053 0.000 0.782 54 P CB 1.147 32.876 31.700 0.048 0.000 0.851 55 S N 2.676 118.402 115.700 0.042 0.000 2.707 55 S HA 0.373 4.848 4.470 0.009 0.000 0.303 55 S C -0.467 174.155 174.600 0.036 0.000 1.132 55 S CA -0.597 57.623 58.200 0.032 0.000 1.046 55 S CB 0.777 63.986 63.200 0.014 0.000 1.004 55 S HN 0.123 nan 8.310 nan 0.000 0.483 56 V N 6.546 126.486 119.914 0.044 0.000 2.461 56 V HA 0.423 4.548 4.120 0.009 0.000 0.275 56 V C -0.228 175.920 176.094 0.091 0.000 1.047 56 V CA -0.373 61.964 62.300 0.061 0.000 0.955 56 V CB 0.738 32.596 31.823 0.058 0.000 0.988 56 V HN 0.717 nan 8.190 nan 0.000 0.471 57 L N 3.759 125.057 121.223 0.125 0.000 2.317 57 L HA 0.488 4.833 4.340 0.009 0.000 0.281 57 L C 0.085 177.091 176.870 0.226 0.000 1.024 57 L CA -0.583 54.404 54.840 0.245 0.000 0.810 57 L CB 1.501 43.697 42.059 0.229 0.000 1.240 57 L HN 0.544 nan 8.230 nan 0.000 0.427 58 D N 4.770 125.328 120.400 0.264 0.000 2.346 58 D HA 0.081 4.727 4.640 0.009 0.000 0.260 58 D C -1.498 174.799 176.300 -0.006 0.000 1.252 58 D CA -1.810 52.217 54.000 0.046 0.000 0.895 58 D CB 1.191 41.952 40.800 -0.065 0.000 1.097 58 D HN 0.220 nan 8.370 nan 0.000 0.489 59 P HA -0.132 nan 4.420 nan 0.000 0.222 59 P C 0.941 178.226 177.300 -0.025 0.000 1.147 59 P CA 0.819 63.926 63.100 0.011 0.000 0.790 59 P CB 0.187 31.897 31.700 0.016 0.000 0.780 60 A N 0.707 123.501 122.820 -0.044 0.000 1.898 60 A HA -0.156 4.169 4.320 0.009 0.000 0.216 60 A C 2.301 179.834 177.584 -0.085 0.000 1.181 60 A CA 1.606 53.611 52.037 -0.053 0.000 0.620 60 A CB -1.028 17.945 19.000 -0.046 0.000 0.819 60 A HN 0.085 nan 8.150 nan 0.000 0.442 61 K N -0.412 119.892 120.400 -0.160 0.000 2.044 61 K HA -0.129 4.197 4.320 0.009 0.000 0.210 61 K C 1.875 178.391 176.600 -0.139 0.000 1.049 61 K CA 1.671 57.816 56.287 -0.236 0.000 0.927 61 K CB -0.416 31.717 32.500 -0.613 0.000 0.713 61 K HN 0.295 nan 8.250 nan 0.000 0.443 62 V N 0.962 120.822 119.914 -0.091 0.000 2.295 62 V HA -0.263 3.862 4.120 0.009 0.000 0.246 62 V C 2.400 178.482 176.094 -0.020 0.000 1.049 62 V CA 1.887 64.188 62.300 0.002 0.000 1.024 62 V CB -0.476 31.378 31.823 0.051 0.000 0.648 62 V HN 0.334 nan 8.190 nan 0.000 0.447 63 Q N 0.270 120.052 119.800 -0.030 0.000 2.124 63 Q HA -0.156 4.190 4.340 0.009 0.000 0.202 63 Q C 2.366 178.343 176.000 -0.039 0.000 0.977 63 Q CA 2.155 57.938 55.803 -0.033 0.000 0.850 63 Q CB -0.586 28.135 28.738 -0.029 0.000 0.901 63 Q HN 0.571 nan 8.270 nan 0.000 0.429 64 S N -0.365 115.311 115.700 -0.040 0.000 2.382 64 S HA -0.093 4.382 4.470 0.009 0.000 0.228 64 S C 1.718 176.299 174.600 -0.033 0.000 1.027 64 S CA 1.118 59.296 58.200 -0.035 0.000 0.991 64 S CB -0.225 62.953 63.200 -0.037 0.000 0.823 64 S HN 0.353 nan 8.310 nan 0.000 0.469 65 L N 0.606 121.812 121.223 -0.029 0.000 2.005 65 L HA -0.062 4.284 4.340 0.009 0.000 0.207 65 L C 2.336 179.163 176.870 -0.070 0.000 1.072 65 L CA 0.803 55.629 54.840 -0.024 0.000 0.744 65 L CB -0.669 41.401 42.059 0.018 0.000 0.895 65 L HN 0.143 nan 8.230 nan 0.000 0.433 66 V N 0.045 119.907 119.914 -0.086 0.000 2.278 66 V HA -0.386 3.739 4.120 0.009 0.000 0.251 66 V C 2.193 178.225 176.094 -0.103 0.000 1.062 66 V CA 2.101 64.326 62.300 -0.125 0.000 1.038 66 V CB -0.603 31.161 31.823 -0.099 0.000 0.646 66 V HN 0.478 nan 8.190 nan 0.000 0.447 67 D N 0.032 120.390 120.400 -0.069 0.000 2.087 67 D HA -0.154 4.491 4.640 0.009 0.000 0.192 67 D C 2.302 178.570 176.300 -0.054 0.000 0.993 67 D CA 2.217 56.184 54.000 -0.055 0.000 0.828 67 D CB -0.713 40.063 40.800 -0.039 0.000 0.968 67 D HN 0.478 nan 8.370 nan 0.000 0.448 68 T N 1.299 115.826 114.554 -0.046 0.000 2.720 68 T HA -0.122 4.233 4.350 0.009 0.000 0.268 68 T C 2.298 176.971 174.700 -0.045 0.000 1.037 68 T CA 0.637 62.716 62.100 -0.033 0.000 1.144 68 T CB -0.371 68.487 68.868 -0.016 0.000 0.864 68 T HN 0.127 nan 8.240 nan 0.000 0.444 69 I N 1.799 122.322 120.570 -0.078 0.000 2.087 69 I HA -0.339 3.836 4.170 0.009 0.000 0.240 69 I C 2.859 178.922 176.117 -0.090 0.000 1.054 69 I CA 2.029 63.261 61.300 -0.113 0.000 1.311 69 I CB -0.356 37.479 38.000 -0.275 0.000 1.024 69 I HN 0.312 nan 8.210 nan 0.000 0.402 70 R N 0.729 121.173 120.500 -0.094 0.000 2.120 70 R HA -0.149 4.196 4.340 0.009 0.000 0.234 70 R C 1.789 178.063 176.300 -0.043 0.000 1.123 70 R CA 1.352 57.410 56.100 -0.070 0.000 0.975 70 R CB -0.495 29.764 30.300 -0.069 0.000 0.866 70 R HN 0.383 nan 8.270 nan 0.000 0.446 71 E N 0.863 121.041 120.200 -0.038 0.000 2.014 71 E HA -0.099 4.257 4.350 0.009 0.000 0.190 71 E C 0.093 176.683 176.600 -0.016 0.000 0.980 71 E CA 0.957 57.343 56.400 -0.024 0.000 0.807 71 E CB -0.155 29.532 29.700 -0.021 0.000 0.770 71 E HN 0.301 nan 8.360 nan 0.000 0.451 72 D N 0.035 120.427 120.400 -0.013 0.000 2.443 72 D HA 0.172 4.817 4.640 0.009 0.000 0.281 72 D C -2.194 174.110 176.300 0.007 0.000 1.210 72 D CA -2.229 51.770 54.000 -0.002 0.000 0.875 72 D CB 1.098 41.899 40.800 0.000 0.000 1.125 72 D HN -0.240 nan 8.370 nan 0.000 0.503 73 P HA -0.009 nan 4.420 nan 0.000 0.220 73 P C 0.373 177.706 177.300 0.054 0.000 1.148 73 P CA 0.748 63.869 63.100 0.035 0.000 0.803 73 P CB 0.445 32.170 31.700 0.042 0.000 0.782 74 D N -1.692 118.729 120.400 0.035 0.000 2.328 74 D HA -0.014 4.631 4.640 0.009 0.000 0.226 74 D C 1.364 177.681 176.300 0.029 0.000 1.066 74 D CA 0.524 54.544 54.000 0.032 0.000 0.861 74 D CB -0.430 40.382 40.800 0.020 0.000 0.912 74 D HN 0.201 nan 8.370 nan 0.000 0.521 75 S N -1.060 114.658 115.700 0.029 0.000 2.556 75 S HA 0.104 4.579 4.470 0.009 0.000 0.216 75 S C 0.570 175.193 174.600 0.039 0.000 0.970 75 S CA -0.421 57.796 58.200 0.028 0.000 0.912 75 S CB 0.264 63.476 63.200 0.019 0.000 0.790 75 S HN -0.107 nan 8.310 nan 0.000 0.504 76 V N 4.896 124.844 119.914 0.056 0.000 2.333 76 V HA 0.457 4.582 4.120 0.009 0.000 0.274 76 V C -2.103 174.039 176.094 0.079 0.000 1.028 76 V CA -1.866 60.483 62.300 0.080 0.000 0.851 76 V CB 0.983 32.876 31.823 0.116 0.000 1.000 76 V HN 0.358 nan 8.190 nan 0.000 0.456 77 P HA 0.393 nan 4.420 nan 0.000 0.277 77 P C -2.697 174.629 177.300 0.043 0.000 1.240 77 P CA -1.728 61.401 63.100 0.047 0.000 0.798 77 P CB 0.512 32.238 31.700 0.044 0.000 0.979 78 P HA 0.165 nan 4.420 nan 0.000 0.272 78 P C 0.274 177.579 177.300 0.008 0.000 1.230 78 P CA -0.168 62.927 63.100 -0.007 0.000 0.788 78 P CB 0.568 32.255 31.700 -0.022 0.000 0.949 79 I N -1.494 119.072 120.570 -0.007 0.000 3.110 79 I HA 0.447 4.622 4.170 0.009 0.000 0.314 79 I C -0.311 175.821 176.117 0.025 0.000 1.020 79 I CA -0.542 60.770 61.300 0.019 0.000 1.169 79 I CB 0.605 38.614 38.000 0.014 0.000 1.437 79 I HN 0.067 nan 8.210 nan 0.000 0.595 80 D N 2.444 122.871 120.400 0.046 0.000 2.192 80 D HA 0.513 5.159 4.640 0.009 0.000 0.246 80 D C -0.952 175.386 176.300 0.064 0.000 1.042 80 D CA -0.162 53.877 54.000 0.065 0.000 0.847 80 D CB 2.727 43.578 40.800 0.086 0.000 1.186 80 D HN 0.291 nan 8.370 nan 0.000 0.461 81 V N 2.964 122.930 119.914 0.086 0.000 2.483 81 V HA 0.167 4.292 4.120 0.009 0.000 0.297 81 V C -0.215 175.995 176.094 0.193 0.000 1.027 81 V CA -0.759 61.596 62.300 0.092 0.000 0.855 81 V CB 1.947 33.802 31.823 0.054 0.000 0.995 81 V HN 0.362 nan 8.190 nan 0.000 0.424 82 L N 5.689 127.034 121.223 0.204 0.000 2.433 82 L HA 0.271 4.616 4.340 0.009 0.000 0.275 82 L C -0.556 176.556 176.870 0.403 0.000 1.128 82 L CA 0.421 55.426 54.840 0.275 0.000 0.875 82 L CB 0.224 42.437 42.059 0.258 0.000 1.171 82 L HN 0.732 nan 8.230 nan 0.000 0.463 83 W N 7.961 129.381 121.300 0.198 0.000 2.332 83 W HA 0.502 5.167 4.660 0.008 0.000 0.306 83 W C -1.003 175.556 176.519 0.066 0.000 1.149 83 W CA -1.343 56.099 57.345 0.162 0.000 1.271 83 W CB 0.466 30.069 29.460 0.237 0.000 1.243 83 W HN 0.274 nan 8.180 nan 0.000 0.459 84 I N 6.550 127.371 120.570 0.419 0.000 2.466 84 I HA 0.237 4.412 4.170 0.009 0.000 0.289 84 I C 0.080 176.316 176.117 0.198 0.000 1.026 84 I CA -0.906 60.503 61.300 0.182 0.000 1.078 84 I CB 1.876 39.982 38.000 0.176 0.000 1.249 84 I HN 0.090 nan 8.210 nan 0.000 0.429 85 K N 4.090 124.511 120.400 0.035 0.000 2.213 85 K HA 0.519 4.844 4.320 0.009 0.000 0.270 85 K C 0.234 176.893 176.600 0.098 0.000 1.002 85 K CA -0.415 55.924 56.287 0.087 0.000 0.868 85 K CB 1.859 34.333 32.500 -0.043 0.000 1.093 85 K HN 0.824 nan 8.250 nan 0.000 0.454 86 G N 0.908 109.833 108.800 0.208 0.000 2.588 86 G HA2 0.221 4.186 3.960 0.009 0.000 0.278 86 G HA3 0.221 4.186 3.960 0.009 0.000 0.278 86 G C 0.983 175.928 174.900 0.075 0.000 1.307 86 G CA -0.030 45.140 45.100 0.116 0.000 1.016 86 G HN 0.661 nan 8.290 nan 0.000 0.503 87 A N -1.215 121.632 122.820 0.044 0.000 2.093 87 A HA -0.048 4.277 4.320 0.009 0.000 0.222 87 A C 1.620 179.226 177.584 0.037 0.000 1.162 87 A CA 2.003 54.058 52.037 0.029 0.000 0.655 87 A CB -0.273 18.738 19.000 0.019 0.000 0.805 87 A HN 0.697 nan 8.150 nan 0.000 0.461 88 Q N -3.216 116.620 119.800 0.060 0.000 3.138 88 Q HA 0.463 4.808 4.340 0.009 0.000 0.205 88 Q C 1.739 177.768 176.000 0.049 0.000 1.131 88 Q CA -0.183 55.648 55.803 0.047 0.000 0.558 88 Q CB -0.093 28.674 28.738 0.047 0.000 4.484 88 Q HN 0.246 nan 8.270 nan 0.000 0.324 89 G N 0.281 109.105 108.800 0.041 0.000 2.479 89 G HA2 -0.125 3.840 3.960 0.009 0.000 0.220 89 G HA3 -0.125 3.840 3.960 0.009 0.000 0.220 89 G C 0.704 175.633 174.900 0.049 0.000 1.115 89 G CA 0.422 45.545 45.100 0.038 0.000 0.757 89 G HN 0.573 nan 8.290 nan 0.000 0.560 90 G N 0.838 109.681 108.800 0.072 0.000 2.578 90 G HA2 0.088 4.053 3.960 0.009 0.000 0.287 90 G HA3 0.088 4.053 3.960 0.009 0.000 0.287 90 G C -0.706 174.200 174.900 0.010 0.000 0.568 90 G CA 0.004 45.150 45.100 0.077 0.000 1.150 90 G HN 0.174 nan 8.290 nan 0.000 0.251 91 D N 1.480 121.718 120.400 -0.270 0.000 2.313 91 D HA 0.437 5.083 4.640 0.009 0.000 0.239 91 D C -0.312 175.523 176.300 -0.775 0.000 1.142 91 D CA 0.241 54.046 54.000 -0.325 0.000 0.847 91 D CB 0.753 41.426 40.800 -0.210 0.000 1.082 91 D HN 0.386 nan 8.370 nan 0.000 0.480 92 Y N 1.583 121.636 120.300 -0.412 0.000 2.442 92 Y HA 0.490 5.045 4.550 0.009 0.000 0.344 92 Y C -0.495 175.055 175.900 -0.583 0.000 0.976 92 Y CA -1.131 56.749 58.100 -0.367 0.000 1.040 92 Y CB 1.335 39.766 38.460 -0.048 0.000 1.228 92 Y HN 0.136 nan 8.280 nan 0.000 0.451 93 F N 2.572 122.554 119.950 0.054 0.000 2.500 93 F HA 0.459 4.991 4.527 0.008 0.000 0.349 93 F C -0.711 175.016 175.800 -0.121 0.000 1.127 93 F CA -1.282 56.717 58.000 -0.002 0.000 0.998 93 F CB 0.522 39.428 39.000 -0.156 0.000 1.237 93 F HN 0.403 nan 8.300 nan 0.000 0.439 94 Y N 0.824 121.111 120.300 -0.021 0.000 2.334 94 Y HA 0.553 5.107 4.550 0.007 0.000 0.325 94 Y C 0.648 176.260 175.900 -0.479 0.000 1.308 94 Y CA -0.230 57.657 58.100 -0.357 0.000 1.389 94 Y CB 1.724 39.856 38.460 -0.546 0.000 1.328 94 Y HN 0.494 nan 8.280 nan 0.000 0.532 95 S N 0.634 115.953 115.700 -0.634 0.000 2.566 95 S HA 0.512 4.987 4.470 0.009 0.000 0.273 95 S C -1.000 173.244 174.600 -0.592 0.000 1.157 95 S CA -0.497 57.412 58.200 -0.485 0.000 0.938 95 S CB 0.274 63.285 63.200 -0.316 0.000 1.087 95 S HN 0.562 nan 8.310 nan 0.000 0.474 96 F N 2.102 121.999 119.950 -0.088 0.000 2.675 96 F HA 0.395 4.926 4.527 0.007 0.000 0.315 96 F C 1.732 177.503 175.800 -0.048 0.000 0.888 96 F CA 0.292 58.237 58.000 -0.093 0.000 1.100 96 F CB -0.437 38.431 39.000 -0.221 0.000 0.908 96 F HN 0.672 nan 8.300 nan 0.000 0.657 97 G N -0.471 108.421 108.800 0.153 0.000 2.624 97 G HA2 0.344 4.309 3.960 0.009 0.000 0.217 97 G HA3 0.344 4.309 3.960 0.009 0.000 0.217 97 G C 1.104 176.042 174.900 0.064 0.000 1.506 97 G CA 0.002 45.163 45.100 0.102 0.000 1.072 97 G HN 0.543 nan 8.290 nan 0.000 0.568 98 G N -1.529 107.314 108.800 0.073 0.000 2.477 98 G HA2 -0.324 3.641 3.960 0.009 0.000 0.310 98 G HA3 -0.324 3.641 3.960 0.009 0.000 0.310 98 G C 1.278 176.236 174.900 0.096 0.000 0.876 98 G CA 1.063 46.219 45.100 0.093 0.000 0.929 98 G HN 0.726 nan 8.290 nan 0.000 0.507 99 C N -1.640 117.672 119.300 0.020 0.000 2.367 99 C HA -0.153 4.312 4.460 0.009 0.000 0.276 99 C C 2.321 177.313 174.990 0.003 0.000 1.195 99 C CA 1.718 60.704 59.018 -0.052 0.000 1.756 99 C CB -1.397 26.206 27.740 -0.229 0.000 2.046 99 C HN 0.765 nan 8.230 nan 0.000 0.453 100 H N -0.401 118.740 119.070 0.119 0.000 2.462 100 H HA -0.013 4.548 4.556 0.008 0.000 0.292 100 H C 2.521 177.922 175.328 0.122 0.000 1.049 100 H CA 0.866 56.976 56.048 0.105 0.000 1.334 100 H CB -0.081 29.726 29.762 0.076 0.000 1.404 100 H HN 0.426 nan 8.280 nan 0.000 0.544 101 R N -0.308 120.340 120.500 0.246 0.000 2.090 101 R HA -0.141 4.204 4.340 0.009 0.000 0.228 101 R C 1.743 178.223 176.300 0.300 0.000 1.110 101 R CA 1.186 57.439 56.100 0.255 0.000 0.973 101 R CB -0.191 30.239 30.300 0.217 0.000 0.869 101 R HN 0.368 nan 8.270 nan 0.000 0.440 102 Y N 1.110 121.487 120.300 0.129 0.000 2.109 102 Y HA -0.204 4.351 4.550 0.008 0.000 0.285 102 Y C 2.276 178.256 175.900 0.133 0.000 1.131 102 Y CA 1.448 59.610 58.100 0.103 0.000 1.121 102 Y CB -0.540 37.938 38.460 0.029 0.000 0.987 102 Y HN 0.033 nan 8.280 nan 0.000 0.495 103 A N 0.833 123.742 122.820 0.147 0.000 1.927 103 A HA -0.263 4.062 4.320 0.009 0.000 0.220 103 A C 2.436 180.007 177.584 -0.021 0.000 1.185 103 A CA 2.460 54.525 52.037 0.047 0.000 0.639 103 A CB -1.679 17.398 19.000 0.129 0.000 0.820 103 A HN 0.685 nan 8.150 nan 0.000 0.451 104 A N -1.658 121.180 122.820 0.029 0.000 1.908 104 A HA -0.141 4.184 4.320 0.009 0.000 0.218 104 A C 2.120 179.611 177.584 -0.155 0.000 1.181 104 A CA 1.761 53.770 52.037 -0.047 0.000 0.627 104 A CB -0.798 18.187 19.000 -0.024 0.000 0.818 104 A HN 0.622 nan 8.150 nan 0.000 0.445 105 Y N 0.196 120.409 120.300 -0.146 0.000 2.263 105 Y HA -0.170 4.384 4.550 0.008 0.000 0.292 105 Y C 2.823 178.575 175.900 -0.248 0.000 1.130 105 Y CA 1.759 59.750 58.100 -0.182 0.000 1.179 105 Y CB -0.195 38.156 38.460 -0.182 0.000 0.998 105 Y HN 0.662 nan 8.280 nan 0.000 0.532 106 Q N -0.276 119.374 119.800 -0.250 0.000 2.389 106 Q HA -0.148 4.197 4.340 0.009 0.000 0.204 106 Q C 1.988 177.910 176.000 -0.131 0.000 0.944 106 Q CA 1.025 56.677 55.803 -0.251 0.000 0.908 106 Q CB -0.213 28.275 28.738 -0.416 0.000 1.002 106 Q HN 0.462 nan 8.270 nan 0.000 0.493 107 Q N 0.422 120.155 119.800 -0.110 0.000 2.123 107 Q HA 0.025 4.370 4.340 0.009 0.000 0.199 107 Q C 0.681 176.634 176.000 -0.078 0.000 0.966 107 Q CA 0.397 56.156 55.803 -0.072 0.000 0.845 107 Q CB 0.185 28.889 28.738 -0.058 0.000 0.907 107 Q HN 0.438 nan 8.270 nan 0.000 0.439 108 L N 0.649 121.808 121.223 -0.107 0.000 2.425 108 L HA -0.083 4.262 4.340 0.009 0.000 0.225 108 L C 1.568 178.395 176.870 -0.073 0.000 1.222 108 L CA -0.084 54.695 54.840 -0.102 0.000 0.832 108 L CB 0.146 42.113 42.059 -0.154 0.000 1.238 108 L HN 0.181 nan 8.230 nan 0.000 0.533 109 Q N -0.714 119.053 119.800 -0.055 0.000 2.331 109 Q HA 0.049 4.394 4.340 0.009 0.000 0.203 109 Q C -0.200 175.785 176.000 -0.024 0.000 0.944 109 Q CA 0.230 56.012 55.803 -0.036 0.000 0.892 109 Q CB -0.269 28.452 28.738 -0.028 0.000 0.983 109 Q HN 0.242 nan 8.270 nan 0.000 0.482 110 R N 2.412 122.907 120.500 -0.009 0.000 2.466 110 R HA -0.125 4.221 4.340 0.009 0.000 0.280 110 R C 0.650 176.963 176.300 0.021 0.000 0.926 110 R CA 0.471 56.595 56.100 0.039 0.000 1.127 110 R CB -0.001 30.398 30.300 0.165 0.000 0.871 110 R HN 0.405 nan 8.270 nan 0.000 0.421 111 E N 0.988 121.196 120.200 0.012 0.000 2.051 111 E HA -0.065 4.290 4.350 0.009 0.000 0.189 111 E C 0.776 177.365 176.600 -0.019 0.000 0.979 111 E CA 1.447 57.843 56.400 -0.008 0.000 0.803 111 E CB 0.055 29.747 29.700 -0.014 0.000 0.761 111 E HN 0.752 nan 8.360 nan 0.000 0.451 112 T N -1.246 113.298 114.554 -0.018 0.000 2.940 112 T HA 0.659 5.014 4.350 0.009 0.000 0.288 112 T C -0.125 174.504 174.700 -0.117 0.000 1.033 112 T CA -0.878 61.185 62.100 -0.062 0.000 1.033 112 T CB 2.010 70.839 68.868 -0.065 0.000 1.079 112 T HN 0.060 nan 8.240 nan 0.000 0.496 113 I N 1.564 121.999 120.570 -0.226 0.000 2.545 113 I HA 0.506 4.681 4.170 0.009 0.000 0.292 113 I C -2.833 173.092 176.117 -0.320 0.000 1.040 113 I CA -3.218 57.783 61.300 -0.497 0.000 1.068 113 I CB 2.606 40.236 38.000 -0.616 0.000 1.251 113 I HN 0.457 nan 8.210 nan 0.000 0.424 114 P HA 0.204 nan 4.420 nan 0.000 0.262 114 P C -1.327 175.889 177.300 -0.141 0.000 1.199 114 P CA 0.072 63.074 63.100 -0.163 0.000 0.763 114 P CB 0.628 32.264 31.700 -0.108 0.000 0.790 115 A N 3.294 126.061 122.820 -0.088 0.000 2.515 115 A HA 0.531 4.857 4.320 0.009 0.000 0.298 115 A C -0.812 176.763 177.584 -0.014 0.000 1.059 115 A CA -0.776 51.230 52.037 -0.052 0.000 0.698 115 A CB 1.454 20.416 19.000 -0.062 0.000 1.289 115 A HN 0.325 nan 8.150 nan 0.000 0.404 116 K N 1.457 121.864 120.400 0.012 0.000 2.172 116 K HA 0.500 4.825 4.320 0.009 0.000 0.276 116 K C -0.936 175.725 176.600 0.102 0.000 1.013 116 K CA -0.365 55.948 56.287 0.043 0.000 0.913 116 K CB 0.936 33.462 32.500 0.044 0.000 1.055 116 K HN 0.556 nan 8.250 nan 0.000 0.461 117 L N 3.679 125.005 121.223 0.172 0.000 2.307 117 L HA 0.396 4.741 4.340 0.009 0.000 0.282 117 L C -0.480 176.559 176.870 0.282 0.000 1.051 117 L CA -0.786 54.203 54.840 0.248 0.000 0.804 117 L CB 1.697 43.940 42.059 0.306 0.000 1.197 117 L HN 0.330 nan 8.230 nan 0.000 0.431 118 V N 3.683 123.786 119.914 0.315 0.000 2.409 118 V HA 0.238 4.363 4.120 0.009 0.000 0.290 118 V C 0.044 176.315 176.094 0.294 0.000 1.017 118 V CA -0.824 61.630 62.300 0.257 0.000 0.841 118 V CB 1.676 33.611 31.823 0.187 0.000 1.003 118 V HN 0.747 nan 8.190 nan 0.000 0.426 119 Q N 2.089 122.014 119.800 0.208 0.000 2.395 119 Q HA 0.481 4.826 4.340 0.009 0.000 0.271 119 Q C -0.211 175.815 176.000 0.044 0.000 1.026 119 Q CA 0.263 56.092 55.803 0.043 0.000 0.900 119 Q CB 1.111 29.781 28.738 -0.114 0.000 1.266 119 Q HN 0.717 nan 8.270 nan 0.000 0.430 120 S N -0.299 115.405 115.700 0.006 0.000 2.565 120 S HA 0.329 4.805 4.470 0.009 0.000 0.269 120 S C -0.242 174.351 174.600 -0.011 0.000 1.153 120 S CA -0.681 57.536 58.200 0.028 0.000 0.835 120 S CB 1.713 64.966 63.200 0.088 0.000 1.122 120 S HN 0.773 nan 8.310 nan 0.000 0.462 121 T N -0.209 114.341 114.554 -0.007 0.000 3.051 121 T HA 0.481 4.836 4.350 0.009 0.000 0.356 121 T C 1.121 175.807 174.700 -0.023 0.000 1.204 121 T CA -0.311 61.774 62.100 -0.024 0.000 0.990 121 T CB -0.218 68.636 68.868 -0.023 0.000 1.628 121 T HN 0.430 nan 8.240 nan 0.000 0.550 122 L N -0.372 120.831 121.223 -0.033 0.000 2.515 122 L HA 0.165 4.511 4.340 0.009 0.000 0.223 122 L C 2.949 179.793 176.870 -0.043 0.000 1.079 122 L CA 0.080 54.893 54.840 -0.045 0.000 0.857 122 L CB -0.185 41.844 42.059 -0.051 0.000 1.050 122 L HN 0.617 nan 8.230 nan 0.000 0.476 123 S N -0.006 115.671 115.700 -0.037 0.000 2.368 123 S HA -0.149 4.326 4.470 0.009 0.000 0.224 123 S C 1.365 175.938 174.600 -0.044 0.000 1.029 123 S CA 1.087 59.260 58.200 -0.044 0.000 0.988 123 S CB -0.170 63.005 63.200 -0.041 0.000 0.838 123 S HN 0.385 nan 8.310 nan 0.000 0.462 124 D N 1.520 121.911 120.400 -0.014 0.000 2.126 124 D HA -0.132 4.513 4.640 0.009 0.000 0.190 124 D C 1.884 178.232 176.300 0.081 0.000 1.001 124 D CA 0.885 54.905 54.000 0.034 0.000 0.841 124 D CB -0.525 40.319 40.800 0.074 0.000 0.949 124 D HN 0.198 nan 8.370 nan 0.000 0.446 125 L N 0.809 122.054 121.223 0.037 0.000 2.046 125 L HA -0.118 4.227 4.340 0.009 0.000 0.208 125 L C 2.360 179.220 176.870 -0.016 0.000 1.077 125 L CA 1.554 56.400 54.840 0.009 0.000 0.747 125 L CB -0.335 41.645 42.059 -0.132 0.000 0.896 125 L HN -0.118 nan 8.230 nan 0.000 0.432 126 R N -1.189 119.276 120.500 -0.059 0.000 2.127 126 R HA -0.155 4.190 4.340 0.009 0.000 0.238 126 R C 2.071 178.289 176.300 -0.137 0.000 1.134 126 R CA 1.654 57.706 56.100 -0.081 0.000 0.975 126 R CB -0.297 29.959 30.300 -0.072 0.000 0.865 126 R HN 0.347 nan 8.270 nan 0.000 0.447 127 V N 0.011 119.793 119.914 -0.220 0.000 2.453 127 V HA -0.281 3.845 4.120 0.009 0.000 0.252 127 V C 1.580 177.338 176.094 -0.561 0.000 1.068 127 V CA 1.811 63.860 62.300 -0.418 0.000 1.070 127 V CB -0.599 30.866 31.823 -0.596 0.000 0.664 127 V HN 0.381 nan 8.190 nan 0.000 0.461 128 Y N -1.069 119.053 120.300 -0.296 0.000 2.347 128 Y HA 0.195 4.749 4.550 0.007 0.000 0.294 128 Y C 2.022 177.802 175.900 -0.200 0.000 1.117 128 Y CA 0.722 58.587 58.100 -0.392 0.000 1.184 128 Y CB 0.048 37.967 38.460 -0.903 0.000 1.047 128 Y HN 0.090 nan 8.280 nan 0.000 0.546 129 L N -1.574 119.643 121.223 -0.009 0.000 2.638 129 L HA 0.351 4.696 4.340 0.009 0.000 0.232 129 L C 1.672 178.539 176.870 -0.004 0.000 1.099 129 L CA 0.367 55.223 54.840 0.027 0.000 0.883 129 L CB -0.468 41.624 42.059 0.056 0.000 1.136 129 L HN 0.368 nan 8.230 nan 0.000 0.492 130 G N 1.708 110.484 108.800 -0.040 0.000 2.672 130 G HA2 -0.475 3.490 3.960 0.009 0.000 0.324 130 G HA3 -0.475 3.490 3.960 0.009 0.000 0.324 130 G C 1.006 175.892 174.900 -0.023 0.000 1.286 130 G CA 0.763 45.839 45.100 -0.040 0.000 1.004 130 G HN 0.383 nan 8.290 nan 0.000 0.548 131 A N -0.811 122.000 122.820 -0.015 0.000 2.209 131 A HA 0.411 4.736 4.320 0.009 0.000 0.212 131 A C 2.266 179.852 177.584 0.002 0.000 1.158 131 A CA 2.189 54.221 52.037 -0.008 0.000 0.742 131 A CB -0.229 18.766 19.000 -0.007 0.000 0.790 131 A HN 1.132 nan 8.150 nan 0.000 0.472 132 S N 0.391 116.097 115.700 0.011 0.000 2.614 132 S HA 0.080 4.556 4.470 0.009 0.000 0.230 132 S C 0.331 174.951 174.600 0.034 0.000 0.952 132 S CA -0.094 58.123 58.200 0.028 0.000 0.949 132 S CB -0.110 63.116 63.200 0.044 0.000 0.786 132 S HN 0.549 nan 8.310 nan 0.000 0.478 133 T N 5.050 119.611 114.554 0.011 0.000 2.851 133 T HA 0.325 4.680 4.350 0.009 0.000 0.298 133 T C -2.257 172.441 174.700 -0.003 0.000 0.977 133 T CA -0.936 61.163 62.100 -0.001 0.000 1.126 133 T CB 0.681 69.531 68.868 -0.029 0.000 0.916 133 T HN 0.131 nan 8.240 nan 0.000 0.529 134 P HA 0.310 nan 4.420 nan 0.000 0.282 134 P C -0.411 176.863 177.300 -0.043 0.000 1.259 134 P CA -0.673 62.420 63.100 -0.012 0.000 0.826 134 P CB 0.578 32.277 31.700 -0.002 0.000 1.064 135 D N 1.480 121.862 120.400 -0.031 0.000 2.801 135 D HA 0.074 4.719 4.640 0.009 0.000 0.232 135 D C 0.030 176.302 176.300 -0.048 0.000 1.128 135 D CA -0.088 53.892 54.000 -0.033 0.000 1.003 135 D CB -1.060 39.732 40.800 -0.013 0.000 1.110 135 D HN 0.233 nan 8.370 nan 0.000 0.477 136 L N 1.285 122.439 121.223 -0.114 0.000 2.573 136 L HA -0.082 4.263 4.340 0.009 0.000 0.290 136 L C 1.145 177.989 176.870 -0.044 0.000 1.247 136 L CA 0.546 55.259 54.840 -0.212 0.000 0.876 136 L CB 0.202 41.952 42.059 -0.515 0.000 1.123 136 L HN 0.255 nan 8.230 nan 0.000 0.505 137 Q N 0.000 119.863 119.800 0.105 0.000 2.315 137 Q HA 0.000 4.345 4.340 0.009 0.000 0.214 137 Q CA 0.000 55.894 55.803 0.152 0.000 1.022 137 Q CB 0.000 28.804 28.738 0.110 0.000 1.108 137 Q HN 0.000 nan 8.270 nan 0.000 0.481