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 3n84_1_F DATA FIRST_RESID 53 DATA SEQUENCE IEMKPHPWFF GKIPRAKAEE MLSKQRHDGA FLIRESESAP GDFSLSVKFG DATA SEQUENCE NDVQHFKVLR DGAGKYFLWV VKFNSLNELV DYHRSTSVSR NQQIFLRDIE DATA SEQUENCE Q 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 53 I HA 0.000 nan 4.170 nan 0.000 0.288 53 I C 0.000 176.127 176.117 0.016 0.000 1.063 53 I CA 0.000 61.316 61.300 0.027 0.000 1.566 53 I CB 0.000 38.025 38.000 0.042 0.000 1.214 54 E N 5.943 126.149 120.200 0.010 0.000 2.417 54 E HA 0.203 4.553 4.350 -0.000 0.000 0.261 54 E C -0.350 176.243 176.600 -0.012 0.000 1.000 54 E CA -0.290 56.108 56.400 -0.002 0.000 0.919 54 E CB 0.742 30.439 29.700 -0.004 0.000 0.955 54 E HN 0.547 nan 8.360 nan 0.000 0.455 55 M N 4.807 124.393 119.600 -0.024 0.000 2.292 55 M HA 0.070 4.550 4.480 -0.000 0.000 0.342 55 M C -0.665 175.592 176.300 -0.071 0.000 1.538 55 M CA 0.931 56.202 55.300 -0.048 0.000 1.163 55 M CB 0.054 32.626 32.600 -0.048 0.000 1.823 55 M HN 0.271 nan 8.290 nan 0.000 0.462 56 K N 5.100 125.441 120.400 -0.100 0.000 2.477 56 K HA 0.616 4.936 4.320 -0.000 0.000 0.255 56 K C -2.382 174.085 176.600 -0.221 0.000 0.952 56 K CA -1.532 54.682 56.287 -0.122 0.000 0.826 56 K CB 1.743 34.197 32.500 -0.077 0.000 1.331 56 K HN 0.465 nan 8.250 nan 0.000 0.437 57 P HA 0.076 nan 4.420 nan 0.000 0.272 57 P C -0.932 176.141 177.300 -0.379 0.000 1.223 57 P CA -0.216 62.678 63.100 -0.344 0.000 0.784 57 P CB 0.468 32.021 31.700 -0.245 0.000 0.923 58 H N 2.960 121.765 119.070 -0.443 0.000 3.026 58 H HA 0.039 4.595 4.556 -0.000 0.000 0.289 58 H C -1.116 173.839 175.328 -0.621 0.000 1.022 58 H CA -1.416 54.190 56.048 -0.737 0.000 1.477 58 H CB 0.160 29.011 29.762 -1.518 0.000 1.510 58 H HN 0.357 nan 8.280 nan 0.000 0.535 59 P HA -0.103 nan 4.420 nan 0.000 0.230 59 P C 1.159 178.425 177.300 -0.056 0.000 1.158 59 P CA 0.864 63.870 63.100 -0.156 0.000 0.769 59 P CB 0.071 31.750 31.700 -0.034 0.000 0.807 60 W N -2.094 119.253 121.300 0.079 0.000 3.139 60 W HA 0.265 4.925 4.660 -0.000 0.000 0.260 60 W C -0.126 176.535 176.519 0.237 0.000 1.312 60 W CA -0.717 56.670 57.345 0.070 0.000 1.606 60 W CB -0.996 28.461 29.460 -0.004 0.000 1.118 60 W HN -0.208 nan 8.180 nan 0.000 0.675 61 F N 1.751 121.718 119.950 0.029 0.000 2.404 61 F HA 0.321 4.848 4.527 -0.000 0.000 0.358 61 F C -0.162 175.564 175.800 -0.123 0.000 1.120 61 F CA -1.095 56.929 58.000 0.041 0.000 1.144 61 F CB 0.531 39.395 39.000 -0.228 0.000 1.133 61 F HN -0.280 nan 8.300 nan 0.000 0.495 62 F N 3.873 123.452 119.950 -0.618 0.000 2.661 62 F HA 0.367 4.894 4.527 -0.000 0.000 0.306 62 F C 1.302 176.713 175.800 -0.649 0.000 1.094 62 F CA 0.289 58.011 58.000 -0.463 0.000 1.254 62 F CB -0.056 38.789 39.000 -0.257 0.000 1.040 62 F HN 0.775 nan 8.300 nan 0.000 0.562 63 G N 0.930 108.981 108.800 -1.250 0.000 2.547 63 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.271 63 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.271 63 G C 0.357 175.042 174.900 -0.359 0.000 1.209 63 G CA -0.231 44.398 45.100 -0.786 0.000 0.959 63 G HN 0.220 nan 8.290 nan 0.000 0.563 64 K N 1.450 121.764 120.400 -0.143 0.000 2.502 64 K HA 0.383 4.703 4.320 -0.000 0.000 0.244 64 K C 0.718 177.288 176.600 -0.050 0.000 1.249 64 K CA -0.123 56.126 56.287 -0.064 0.000 1.193 64 K CB -0.979 31.519 32.500 -0.004 0.000 1.674 64 K HN 0.529 nan 8.250 nan 0.000 0.302 65 I N -0.805 119.726 120.570 -0.064 0.000 2.385 65 I HA 0.475 4.645 4.170 -0.000 0.000 0.294 65 I C -2.474 173.616 176.117 -0.044 0.000 0.988 65 I CA -2.957 58.320 61.300 -0.038 0.000 1.265 65 I CB 1.009 38.993 38.000 -0.028 0.000 1.388 65 I HN 0.092 nan 8.210 nan 0.000 0.480 66 P HA 0.064 nan 4.420 nan 0.000 0.268 66 P C 0.410 177.678 177.300 -0.054 0.000 1.208 66 P CA -0.276 62.799 63.100 -0.042 0.000 0.777 66 P CB 0.595 32.275 31.700 -0.033 0.000 0.875 67 R N 2.580 123.031 120.500 -0.082 0.000 2.091 67 R HA -0.221 4.119 4.340 -0.000 0.000 0.238 67 R C 1.834 178.103 176.300 -0.051 0.000 1.136 67 R CA 2.131 58.154 56.100 -0.129 0.000 0.959 67 R CB -0.931 29.211 30.300 -0.263 0.000 0.856 67 R HN 0.541 nan 8.270 nan 0.000 0.437 68 A N 0.943 123.737 122.820 -0.044 0.000 1.908 68 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 68 A C 2.090 179.668 177.584 -0.009 0.000 1.181 68 A CA 1.844 53.872 52.037 -0.015 0.000 0.627 68 A CB -0.426 18.562 19.000 -0.020 0.000 0.818 68 A HN 0.318 nan 8.150 nan 0.000 0.445 69 K N -0.060 120.326 120.400 -0.023 0.000 2.103 69 K HA 0.110 4.430 4.320 -0.000 0.000 0.204 69 K C 1.964 178.533 176.600 -0.051 0.000 1.052 69 K CA 1.355 57.623 56.287 -0.032 0.000 0.945 69 K CB -0.459 32.021 32.500 -0.033 0.000 0.722 69 K HN 0.326 nan 8.250 nan 0.000 0.443 70 A N 0.809 123.601 122.820 -0.046 0.000 1.933 70 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 70 A C 1.902 179.474 177.584 -0.021 0.000 1.175 70 A CA 1.706 53.703 52.037 -0.066 0.000 0.628 70 A CB -0.455 18.542 19.000 -0.006 0.000 0.814 70 A HN 0.464 nan 8.150 nan 0.000 0.444 71 E N -0.197 120.031 120.200 0.046 0.000 2.047 71 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 71 E C 2.075 178.675 176.600 0.001 0.000 0.987 71 E CA 1.386 57.813 56.400 0.046 0.000 0.799 71 E CB -0.237 29.518 29.700 0.091 0.000 0.752 71 E HN 0.953 nan 8.360 nan 0.000 0.449 72 E N 0.798 120.993 120.200 -0.010 0.000 2.150 72 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 72 E C 2.042 178.622 176.600 -0.032 0.000 0.985 72 E CA 1.009 57.398 56.400 -0.018 0.000 0.814 72 E CB -0.172 29.519 29.700 -0.015 0.000 0.752 72 E HN 0.207 nan 8.360 nan 0.000 0.466 73 M N 0.514 120.080 119.600 -0.057 0.000 2.123 73 M HA -0.037 4.443 4.480 -0.000 0.000 0.263 73 M C 2.310 178.566 176.300 -0.074 0.000 1.069 73 M CA 1.300 56.552 55.300 -0.080 0.000 1.133 73 M CB -0.090 32.417 32.600 -0.155 0.000 1.356 73 M HN 0.154 nan 8.290 nan 0.000 0.415 74 L N -0.288 120.890 121.223 -0.075 0.000 2.217 74 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 74 L C 2.638 179.496 176.870 -0.019 0.000 1.107 74 L CA 1.111 55.921 54.840 -0.049 0.000 0.783 74 L CB -0.617 41.415 42.059 -0.045 0.000 0.919 74 L HN 0.395 nan 8.230 nan 0.000 0.442 75 S N -0.707 114.982 115.700 -0.019 0.000 2.474 75 S HA -0.137 4.333 4.470 -0.000 0.000 0.235 75 S C 1.752 176.342 174.600 -0.017 0.000 0.997 75 S CA 0.646 58.838 58.200 -0.013 0.000 0.949 75 S CB -0.196 62.996 63.200 -0.012 0.000 0.766 75 S HN 0.411 nan 8.310 nan 0.000 0.517 76 K N 0.355 120.743 120.400 -0.019 0.000 2.400 76 K HA 0.182 4.502 4.320 -0.000 0.000 0.194 76 K C 0.527 177.117 176.600 -0.016 0.000 1.033 76 K CA 0.102 56.377 56.287 -0.019 0.000 1.021 76 K CB 0.105 32.594 32.500 -0.017 0.000 0.808 76 K HN 0.403 nan 8.250 nan 0.000 0.505 77 Q N 0.768 120.562 119.800 -0.009 0.000 2.394 77 Q HA 0.058 4.398 4.340 -0.000 0.000 0.248 77 Q C 1.055 177.043 176.000 -0.020 0.000 0.992 77 Q CA 0.352 56.158 55.803 0.006 0.000 0.888 77 Q CB 0.848 29.606 28.738 0.034 0.000 1.257 77 Q HN 0.092 nan 8.270 nan 0.000 0.462 78 R N 1.024 121.489 120.500 -0.058 0.000 2.100 78 R HA 0.026 4.366 4.340 -0.000 0.000 0.220 78 R C 0.215 176.358 176.300 -0.262 0.000 1.091 78 R CA 0.943 56.917 56.100 -0.210 0.000 0.986 78 R CB -0.153 29.931 30.300 -0.360 0.000 0.888 78 R HN 0.594 nan 8.270 nan 0.000 0.444 79 H N 0.431 119.529 119.070 0.047 0.000 2.479 79 H HA 0.217 4.773 4.556 -0.000 0.000 0.335 79 H C -0.584 174.797 175.328 0.089 0.000 1.142 79 H CA -0.841 55.246 56.048 0.066 0.000 1.234 79 H CB 0.940 30.748 29.762 0.078 0.000 1.503 79 H HN -0.169 nan 8.280 nan 0.000 0.510 80 D N 0.851 121.396 120.400 0.240 0.000 2.424 80 D HA 0.248 4.888 4.640 -0.000 0.000 0.244 80 D C 1.355 177.797 176.300 0.236 0.000 1.134 80 D CA 1.486 55.623 54.000 0.229 0.000 0.881 80 D CB 1.057 42.004 40.800 0.245 0.000 1.191 80 D HN 0.893 nan 8.370 nan 0.000 0.445 81 G N 1.335 110.266 108.800 0.218 0.000 2.213 81 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.236 81 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.236 81 G C 0.524 175.580 174.900 0.259 0.000 0.991 81 G CA 0.125 45.340 45.100 0.191 0.000 0.629 81 G HN 0.858 nan 8.290 nan 0.000 0.517 82 A N 0.532 123.495 122.820 0.239 0.000 2.548 82 A HA 0.601 4.921 4.320 -0.000 0.000 0.247 82 A C 0.137 177.854 177.584 0.221 0.000 1.067 82 A CA 1.099 53.266 52.037 0.217 0.000 0.757 82 A CB -0.449 18.633 19.000 0.136 0.000 0.996 82 A HN 1.822 nan 8.150 nan 0.000 0.504 83 F N 1.084 121.055 119.950 0.034 0.000 2.706 83 F HA 0.848 5.375 4.527 -0.000 0.000 0.328 83 F C -1.047 174.773 175.800 0.034 0.000 1.123 83 F CA -1.497 56.505 58.000 0.004 0.000 0.978 83 F CB 1.350 40.329 39.000 -0.035 0.000 1.404 83 F HN 0.660 nan 8.300 nan 0.000 0.497 84 L N -0.087 121.083 121.223 -0.089 0.000 2.710 84 L HA 0.709 5.049 4.340 -0.000 0.000 0.260 84 L C -1.947 175.033 176.870 0.184 0.000 0.993 84 L CA -1.054 53.749 54.840 -0.063 0.000 0.877 84 L CB 1.935 43.807 42.059 -0.310 0.000 1.461 84 L HN 0.756 nan 8.230 nan 0.000 0.413 85 I N 1.665 122.414 120.570 0.297 0.000 2.406 85 I HA 0.676 4.846 4.170 -0.000 0.000 0.290 85 I C -0.360 175.763 176.117 0.010 0.000 0.999 85 I CA -0.599 60.831 61.300 0.217 0.000 1.124 85 I CB 1.699 39.886 38.000 0.311 0.000 1.289 85 I HN 0.847 nan 8.210 nan 0.000 0.441 86 R N 4.224 124.675 120.500 -0.082 0.000 2.888 86 R HA 0.622 4.962 4.340 -0.000 0.000 0.266 86 R C -1.114 175.076 176.300 -0.183 0.000 1.020 86 R CA -0.985 54.984 56.100 -0.220 0.000 0.963 86 R CB 1.645 31.882 30.300 -0.105 0.000 1.197 86 R HN 0.416 nan 8.270 nan 0.000 0.481 87 E N 1.212 121.304 120.200 -0.179 0.000 2.167 87 E HA 0.087 4.437 4.350 -0.000 0.000 0.284 87 E C -0.642 175.999 176.600 0.068 0.000 1.016 87 E CA -0.447 55.983 56.400 0.050 0.000 0.817 87 E CB 1.732 31.488 29.700 0.094 0.000 1.080 87 E HN 0.493 nan 8.360 nan 0.000 0.397 88 S N 2.722 118.496 115.700 0.122 0.000 2.549 88 S HA -0.035 4.435 4.470 -0.000 0.000 0.286 88 S C 0.890 175.516 174.600 0.044 0.000 1.314 88 S CA 0.052 58.288 58.200 0.060 0.000 1.062 88 S CB 0.571 63.810 63.200 0.065 0.000 0.865 88 S HN 0.498 nan 8.310 nan 0.000 0.498 89 E N 2.365 122.571 120.200 0.009 0.000 2.102 89 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 89 E C 2.199 178.801 176.600 0.003 0.000 0.971 89 E CA 1.064 57.468 56.400 0.006 0.000 0.821 89 E CB -0.122 29.572 29.700 -0.010 0.000 0.777 89 E HN 0.866 nan 8.360 nan 0.000 0.460 90 S N 0.647 116.340 115.700 -0.011 0.000 2.406 90 S HA 0.028 4.498 4.470 -0.000 0.000 0.228 90 S C 1.139 175.737 174.600 -0.004 0.000 1.020 90 S CA 0.569 58.761 58.200 -0.015 0.000 0.965 90 S CB 0.228 63.409 63.200 -0.033 0.000 0.798 90 S HN 0.146 nan 8.310 nan 0.000 0.488 91 A N 2.338 125.161 122.820 0.006 0.000 2.938 91 A HA 0.676 4.996 4.320 -0.000 0.000 0.344 91 A C -2.983 174.625 177.584 0.039 0.000 1.142 91 A CA -1.775 50.271 52.037 0.015 0.000 0.841 91 A CB 0.335 19.339 19.000 0.007 0.000 1.083 91 A HN 0.261 nan 8.150 nan 0.000 0.479 92 P HA 0.242 nan 4.420 nan 0.000 0.261 92 P C 1.183 178.523 177.300 0.067 0.000 1.183 92 P CA 2.182 65.317 63.100 0.059 0.000 0.761 92 P CB 0.734 32.461 31.700 0.044 0.000 0.785 93 G N 1.853 110.714 108.800 0.102 0.000 2.176 93 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.232 93 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.232 93 G C -0.237 174.705 174.900 0.070 0.000 0.986 93 G CA -0.380 44.774 45.100 0.089 0.000 0.643 93 G HN 0.503 nan 8.290 nan 0.000 0.522 94 D N 0.161 120.627 120.400 0.111 0.000 2.192 94 D HA 0.664 5.304 4.640 -0.000 0.000 0.246 94 D C -0.019 176.463 176.300 0.303 0.000 1.042 94 D CA -0.387 53.676 54.000 0.106 0.000 0.847 94 D CB 0.853 41.691 40.800 0.064 0.000 1.186 94 D HN -0.069 nan 8.370 nan 0.000 0.461 95 F N 0.577 120.577 119.950 0.084 0.000 2.377 95 F HA 0.419 4.946 4.527 0.000 0.000 0.328 95 F C 0.873 176.708 175.800 0.058 0.000 1.094 95 F CA -0.960 57.099 58.000 0.098 0.000 1.093 95 F CB 1.075 40.148 39.000 0.120 0.000 1.214 95 F HN 0.000 nan 8.300 nan 0.000 0.518 96 S N 2.521 118.375 115.700 0.256 0.000 2.521 96 S HA 0.565 5.035 4.470 -0.000 0.000 0.295 96 S C -1.341 173.360 174.600 0.169 0.000 1.098 96 S CA -0.560 57.739 58.200 0.164 0.000 0.999 96 S CB 2.102 65.367 63.200 0.107 0.000 1.034 96 S HN 0.427 nan 8.310 nan 0.000 0.483 97 L N 3.269 124.606 121.223 0.189 0.000 2.265 97 L HA 0.631 4.971 4.340 -0.000 0.000 0.289 97 L C -0.572 176.467 176.870 0.281 0.000 1.033 97 L CA 0.173 55.125 54.840 0.187 0.000 0.814 97 L CB 0.897 42.997 42.059 0.067 0.000 1.203 97 L HN 0.546 nan 8.230 nan 0.000 0.423 98 S N 4.005 119.839 115.700 0.223 0.000 2.451 98 S HA 0.836 5.306 4.470 -0.000 0.000 0.301 98 S C -0.770 173.901 174.600 0.117 0.000 1.116 98 S CA -0.584 57.700 58.200 0.141 0.000 1.093 98 S CB 1.685 64.974 63.200 0.148 0.000 1.017 98 S HN 0.450 nan 8.310 nan 0.000 0.482 99 V N 3.195 123.151 119.914 0.070 0.000 2.686 99 V HA 0.422 4.542 4.120 -0.000 0.000 0.306 99 V C -0.063 176.088 176.094 0.095 0.000 1.065 99 V CA -1.014 61.365 62.300 0.131 0.000 0.894 99 V CB 2.000 33.922 31.823 0.165 0.000 1.004 99 V HN 0.786 nan 8.190 nan 0.000 0.424 100 K N 3.464 123.935 120.400 0.119 0.000 2.326 100 K HA 0.446 4.766 4.320 -0.000 0.000 0.275 100 K C -1.386 175.361 176.600 0.245 0.000 1.018 100 K CA -0.130 56.233 56.287 0.126 0.000 0.962 100 K CB 0.605 33.165 32.500 0.101 0.000 0.953 100 K HN 0.670 nan 8.250 nan 0.000 0.475 101 F N 4.443 124.403 119.950 0.015 0.000 3.361 101 F HA 0.241 4.768 4.527 0.000 0.000 0.390 101 F C 0.231 176.035 175.800 0.008 0.000 1.251 101 F CA 0.369 58.380 58.000 0.020 0.000 1.260 101 F CB 0.593 39.606 39.000 0.022 0.000 1.847 101 F HN 0.925 nan 8.300 nan 0.000 0.673 102 G N 5.013 113.655 108.800 -0.263 0.000 2.591 102 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.298 102 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.298 102 G C 0.511 175.318 174.900 -0.154 0.000 1.195 102 G CA 0.650 45.572 45.100 -0.296 0.000 0.989 102 G HN 1.092 nan 8.290 nan 0.000 0.551 103 N N 1.790 120.399 118.700 -0.151 0.000 2.370 103 N HA 0.278 5.018 4.740 -0.000 0.000 0.198 103 N C 0.123 175.606 175.510 -0.046 0.000 1.156 103 N CA 1.275 54.277 53.050 -0.080 0.000 0.839 103 N CB 0.430 38.874 38.487 -0.072 0.000 0.989 103 N HN 0.606 nan 8.380 nan 0.000 0.468 104 D N -0.892 119.488 120.400 -0.033 0.000 2.732 104 D HA 0.517 5.157 4.640 -0.000 0.000 0.292 104 D C -1.355 174.972 176.300 0.044 0.000 1.135 104 D CA -0.661 53.349 54.000 0.017 0.000 1.071 104 D CB 2.587 43.414 40.800 0.045 0.000 1.457 104 D HN -0.214 nan 8.370 nan 0.000 0.547 105 V N 1.509 121.433 119.914 0.016 0.000 2.569 105 V HA 0.342 4.462 4.120 -0.000 0.000 0.301 105 V C -0.526 175.436 176.094 -0.220 0.000 1.044 105 V CA -0.725 61.531 62.300 -0.073 0.000 0.874 105 V CB 1.757 33.508 31.823 -0.121 0.000 1.002 105 V HN 0.392 nan 8.190 nan 0.000 0.424 106 Q N 3.677 123.365 119.800 -0.187 0.000 2.245 106 Q HA 0.559 4.899 4.340 -0.000 0.000 0.256 106 Q C -1.122 174.621 176.000 -0.428 0.000 0.942 106 Q CA -0.695 54.949 55.803 -0.265 0.000 0.896 106 Q CB 1.905 30.560 28.738 -0.140 0.000 1.272 106 Q HN 0.698 nan 8.270 nan 0.000 0.442 107 H N 1.841 120.767 119.070 -0.238 0.000 2.495 107 H HA 0.410 4.966 4.556 -0.000 0.000 0.348 107 H C -1.093 173.963 175.328 -0.455 0.000 1.113 107 H CA -0.378 55.576 56.048 -0.156 0.000 1.195 107 H CB 0.882 30.587 29.762 -0.096 0.000 1.521 107 H HN 0.446 nan 8.280 nan 0.000 0.509 108 F N 1.149 121.108 119.950 0.014 0.000 2.507 108 F HA 0.260 4.787 4.527 -0.000 0.000 0.325 108 F C 0.590 176.328 175.800 -0.104 0.000 1.116 108 F CA -0.917 57.020 58.000 -0.106 0.000 0.930 108 F CB 1.877 40.774 39.000 -0.172 0.000 1.146 108 F HN 0.264 nan 8.300 nan 0.000 0.447 109 K N 2.801 123.180 120.400 -0.036 0.000 2.297 109 K HA 0.484 4.804 4.320 -0.000 0.000 0.286 109 K C -1.026 175.519 176.600 -0.091 0.000 1.053 109 K CA -0.371 55.885 56.287 -0.053 0.000 0.940 109 K CB 0.831 33.265 32.500 -0.110 0.000 1.019 109 K HN 0.530 nan 8.250 nan 0.000 0.475 110 V N 6.937 126.842 119.914 -0.015 0.000 2.439 110 V HA 0.113 4.233 4.120 -0.000 0.000 0.271 110 V C 0.363 176.396 176.094 -0.102 0.000 1.040 110 V CA -0.295 61.988 62.300 -0.029 0.000 1.002 110 V CB 0.173 32.051 31.823 0.092 0.000 1.000 110 V HN 0.682 nan 8.190 nan 0.000 0.477 111 L N 5.585 126.620 121.223 -0.313 0.000 2.399 111 L HA 0.690 5.030 4.340 -0.000 0.000 0.265 111 L C 0.316 177.072 176.870 -0.190 0.000 1.089 111 L CA -0.565 53.975 54.840 -0.500 0.000 0.802 111 L CB 1.054 42.334 42.059 -1.300 0.000 1.180 111 L HN 0.549 nan 8.230 nan 0.000 0.454 112 R N 1.034 121.517 120.500 -0.028 0.000 2.538 112 R HA 0.264 4.604 4.340 -0.000 0.000 0.292 112 R C -1.549 174.861 176.300 0.183 0.000 1.008 112 R CA -0.624 55.519 56.100 0.072 0.000 0.896 112 R CB 1.730 31.984 30.300 -0.077 0.000 1.187 112 R HN 0.801 nan 8.270 nan 0.000 0.440 113 D N 2.550 123.076 120.400 0.210 0.000 2.478 113 D HA 0.170 4.810 4.640 -0.000 0.000 0.269 113 D C 1.156 177.450 176.300 -0.010 0.000 1.232 113 D CA -0.310 53.753 54.000 0.105 0.000 1.059 113 D CB 0.312 41.086 40.800 -0.043 0.000 1.104 113 D HN 0.521 nan 8.370 nan 0.000 0.566 114 G N -1.302 107.484 108.800 -0.023 0.000 2.471 114 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.219 114 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.219 114 G C 1.244 176.112 174.900 -0.054 0.000 1.125 114 G CA 0.688 45.767 45.100 -0.035 0.000 0.775 114 G HN 0.636 nan 8.290 nan 0.000 0.548 115 A N -0.402 122.374 122.820 -0.073 0.000 2.251 115 A HA 0.480 4.800 4.320 -0.000 0.000 0.209 115 A C 1.972 179.497 177.584 -0.098 0.000 1.187 115 A CA 1.211 53.201 52.037 -0.079 0.000 0.823 115 A CB -0.348 18.599 19.000 -0.088 0.000 0.846 115 A HN 1.501 nan 8.150 nan 0.000 0.486 116 G N -0.432 108.291 108.800 -0.129 0.000 2.136 116 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.242 116 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.242 116 G C 0.078 174.771 174.900 -0.344 0.000 0.989 116 G CA 0.448 45.420 45.100 -0.212 0.000 0.682 116 G HN 0.566 nan 8.290 nan 0.000 0.522 117 K N -0.333 119.920 120.400 -0.245 0.000 2.143 117 K HA 0.543 4.863 4.320 -0.000 0.000 0.272 117 K C -0.308 176.211 176.600 -0.135 0.000 1.001 117 K CA -0.576 55.599 56.287 -0.186 0.000 0.915 117 K CB 0.996 33.434 32.500 -0.104 0.000 1.047 117 K HN 0.236 nan 8.250 nan 0.000 0.458 118 Y N 2.043 122.497 120.300 0.258 0.000 2.320 118 Y HA 0.392 4.942 4.550 0.000 0.000 0.324 118 Y C 0.158 176.384 175.900 0.543 0.000 1.190 118 Y CA -0.437 57.858 58.100 0.325 0.000 1.215 118 Y CB 0.803 39.392 38.460 0.214 0.000 1.221 118 Y HN 0.534 nan 8.280 nan 0.000 0.486 119 F N -0.995 119.144 119.950 0.315 0.000 2.773 119 F HA 0.549 5.076 4.527 -0.000 0.000 0.314 119 F C -1.451 174.429 175.800 0.132 0.000 1.160 119 F CA -1.118 57.049 58.000 0.278 0.000 0.920 119 F CB 0.971 40.056 39.000 0.142 0.000 1.323 119 F HN 0.275 nan 8.300 nan 0.000 0.457 120 L N -1.010 120.301 121.223 0.147 0.000 2.694 120 L HA 0.354 4.694 4.340 -0.000 0.000 0.228 120 L C 0.371 176.976 176.870 -0.442 0.000 1.048 120 L CA 0.157 54.809 54.840 -0.313 0.000 0.887 120 L CB 0.521 42.350 42.059 -0.384 0.000 1.265 120 L HN 0.811 nan 8.230 nan 0.000 0.492 121 W N -1.796 119.706 121.300 0.337 0.000 4.480 121 W HA 0.304 4.964 4.660 -0.000 0.000 0.244 121 W C 1.585 178.308 176.519 0.340 0.000 3.451 121 W CA 0.011 57.532 57.345 0.294 0.000 1.187 121 W CB 0.110 29.704 29.460 0.223 0.000 2.108 121 W HN -0.494 nan 8.180 nan 0.000 0.356 122 V N -0.006 120.196 119.914 0.479 0.000 2.948 122 V HA 0.119 4.239 4.120 -0.000 0.000 0.234 122 V C 0.411 176.508 176.094 0.005 0.000 1.205 122 V CA 0.009 62.423 62.300 0.190 0.000 1.234 122 V CB -0.156 31.746 31.823 0.132 0.000 1.020 122 V HN -0.088 nan 8.190 nan 0.000 0.491 123 V N 3.285 123.193 119.914 -0.009 0.000 2.599 123 V HA 0.110 4.229 4.120 -0.000 0.000 0.300 123 V C 0.251 176.039 176.094 -0.510 0.000 1.034 123 V CA 0.130 62.233 62.300 -0.328 0.000 1.115 123 V CB 0.188 31.708 31.823 -0.506 0.000 0.934 123 V HN 0.313 nan 8.190 nan 0.000 0.485 124 K N 4.411 124.430 120.400 -0.636 0.000 2.110 124 K HA 0.630 4.950 4.320 -0.000 0.000 0.263 124 K C -0.869 175.253 176.600 -0.797 0.000 0.975 124 K CA -0.257 55.722 56.287 -0.513 0.000 0.895 124 K CB 1.525 33.798 32.500 -0.378 0.000 1.060 124 K HN 0.431 nan 8.250 nan 0.000 0.448 125 F N 0.503 120.469 119.950 0.027 0.000 2.563 125 F HA 0.323 4.850 4.527 0.000 0.000 0.316 125 F C 1.408 177.262 175.800 0.089 0.000 1.076 125 F CA -0.841 57.184 58.000 0.042 0.000 0.921 125 F CB 1.331 40.377 39.000 0.077 0.000 1.209 125 F HN 0.365 nan 8.300 nan 0.000 0.462 126 N N 0.251 119.103 118.700 0.254 0.000 2.467 126 N HA 0.009 4.749 4.740 -0.000 0.000 0.184 126 N C -0.336 175.338 175.510 0.274 0.000 1.106 126 N CA 0.407 53.568 53.050 0.186 0.000 0.892 126 N CB 0.287 38.847 38.487 0.121 0.000 0.969 126 N HN 0.603 nan 8.380 nan 0.000 0.454 127 S N -1.773 114.142 115.700 0.358 0.000 2.588 127 S HA 0.387 4.857 4.470 -0.000 0.000 0.269 127 S C 0.607 175.377 174.600 0.283 0.000 1.157 127 S CA -0.783 57.629 58.200 0.353 0.000 0.824 127 S CB 0.854 64.208 63.200 0.257 0.000 1.126 127 S HN -0.079 nan 8.310 nan 0.000 0.464 128 L N 1.006 122.328 121.223 0.165 0.000 2.109 128 L HA 0.013 4.353 4.340 -0.000 0.000 0.207 128 L C 2.484 179.313 176.870 -0.068 0.000 1.086 128 L CA 1.278 56.106 54.840 -0.021 0.000 0.760 128 L CB -0.584 41.503 42.059 0.047 0.000 0.910 128 L HN 0.796 nan 8.230 nan 0.000 0.437 129 N N 0.129 118.898 118.700 0.116 0.000 2.309 129 N HA -0.175 4.565 4.740 -0.000 0.000 0.182 129 N C 1.707 177.213 175.510 -0.006 0.000 1.018 129 N CA 1.058 54.157 53.050 0.082 0.000 0.876 129 N CB 0.157 38.724 38.487 0.133 0.000 0.972 129 N HN 0.306 nan 8.380 nan 0.000 0.434 130 E N -0.198 120.017 120.200 0.024 0.000 2.107 130 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 130 E C 1.906 178.331 176.600 -0.291 0.000 0.982 130 E CA 0.401 56.811 56.400 0.017 0.000 0.809 130 E CB -0.038 29.776 29.700 0.190 0.000 0.756 130 E HN 0.362 nan 8.360 nan 0.000 0.459 131 L N 0.647 121.545 121.223 -0.541 0.000 2.017 131 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 131 L C 2.239 178.764 176.870 -0.576 0.000 1.073 131 L CA 1.004 55.163 54.840 -1.136 0.000 0.745 131 L CB -0.066 41.605 42.059 -0.646 0.000 0.894 131 L HN -0.011 nan 8.230 nan 0.000 0.432 132 V N 0.120 119.759 119.914 -0.459 0.000 2.295 132 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 132 V C 2.180 178.086 176.094 -0.312 0.000 1.049 132 V CA 2.074 64.076 62.300 -0.497 0.000 1.024 132 V CB -0.674 30.746 31.823 -0.671 0.000 0.648 132 V HN 0.491 nan 8.190 nan 0.000 0.447 133 D N -1.216 119.076 120.400 -0.180 0.000 2.144 133 D HA -0.185 4.455 4.640 -0.000 0.000 0.200 133 D C 1.899 178.156 176.300 -0.072 0.000 0.978 133 D CA 1.371 55.327 54.000 -0.075 0.000 0.833 133 D CB -0.273 40.530 40.800 0.005 0.000 0.961 133 D HN 0.596 nan 8.370 nan 0.000 0.470 134 Y N 1.067 121.212 120.300 -0.259 0.000 2.181 134 Y HA -0.220 4.330 4.550 -0.000 0.000 0.288 134 Y C 2.018 177.723 175.900 -0.326 0.000 1.146 134 Y CA 1.661 59.600 58.100 -0.268 0.000 1.164 134 Y CB -0.193 38.071 38.460 -0.328 0.000 0.982 134 Y HN 0.140 nan 8.280 nan 0.000 0.515 135 H N 0.301 119.331 119.070 -0.066 0.000 2.556 135 H HA 0.102 4.658 4.556 -0.000 0.000 0.268 135 H C 1.661 176.907 175.328 -0.136 0.000 0.996 135 H CA 0.684 56.648 56.048 -0.139 0.000 1.157 135 H CB 0.059 29.698 29.762 -0.206 0.000 1.355 135 H HN 0.484 nan 8.280 nan 0.000 0.597 136 R N 0.130 120.581 120.500 -0.081 0.000 2.240 136 R HA -0.011 4.329 4.340 -0.000 0.000 0.203 136 R C 1.648 177.902 176.300 -0.076 0.000 1.011 136 R CA 1.064 57.135 56.100 -0.048 0.000 1.007 136 R CB 0.423 30.681 30.300 -0.071 0.000 0.911 136 R HN 0.200 nan 8.270 nan 0.000 0.468 137 S N -1.966 113.656 115.700 -0.129 0.000 2.687 137 S HA 0.163 4.633 4.470 -0.000 0.000 0.247 137 S C 0.357 174.895 174.600 -0.102 0.000 1.050 137 S CA -0.479 57.568 58.200 -0.255 0.000 1.063 137 S CB 1.014 64.063 63.200 -0.251 0.000 1.039 137 S HN -0.125 nan 8.310 nan 0.000 0.580 138 T N 2.040 116.565 114.554 -0.048 0.000 2.861 138 T HA 0.553 4.903 4.350 -0.000 0.000 0.287 138 T C -0.497 174.281 174.700 0.130 0.000 1.003 138 T CA -0.373 61.712 62.100 -0.026 0.000 0.977 138 T CB 1.806 70.338 68.868 -0.561 0.000 0.996 138 T HN 0.217 nan 8.240 nan 0.000 0.448 139 S N 1.189 116.870 115.700 -0.032 0.000 2.558 139 S HA 0.021 4.491 4.470 -0.000 0.000 0.293 139 S C 1.448 176.039 174.600 -0.015 0.000 1.292 139 S CA -0.323 57.702 58.200 -0.291 0.000 1.063 139 S CB 0.479 63.435 63.200 -0.406 0.000 0.831 139 S HN 0.603 nan 8.310 nan 0.000 0.499 140 V N 4.241 124.042 119.914 -0.189 0.000 3.217 140 V HA 0.157 4.277 4.120 -0.000 0.000 0.264 140 V C 0.780 176.757 176.094 -0.196 0.000 1.135 140 V CA 1.465 63.490 62.300 -0.458 0.000 1.142 140 V CB 0.077 31.411 31.823 -0.816 0.000 0.754 140 V HN 0.767 nan 8.190 nan 0.000 0.484 141 S N -0.443 115.198 115.700 -0.100 0.000 2.526 141 S HA 0.480 4.950 4.470 -0.000 0.000 0.293 141 S C 0.729 175.123 174.600 -0.342 0.000 1.092 141 S CA -0.687 57.547 58.200 0.058 0.000 0.980 141 S CB 1.644 64.902 63.200 0.096 0.000 1.048 141 S HN 0.580 nan 8.310 nan 0.000 0.483 142 R N 2.874 122.938 120.500 -0.726 0.000 2.317 142 R HA 0.304 4.644 4.340 -0.000 0.000 0.208 142 R C 0.372 176.468 176.300 -0.340 0.000 0.914 142 R CA 0.468 56.185 56.100 -0.637 0.000 1.060 142 R CB -0.205 29.544 30.300 -0.918 0.000 1.015 142 R HN 0.390 nan 8.270 nan 0.000 0.498 143 N N -0.015 118.547 118.700 -0.230 0.000 2.428 143 N HA 0.031 4.771 4.740 -0.000 0.000 0.181 143 N C -0.173 175.270 175.510 -0.111 0.000 1.028 143 N CA 0.658 53.635 53.050 -0.121 0.000 0.877 143 N CB 0.277 38.734 38.487 -0.049 0.000 1.064 143 N HN 0.187 nan 8.380 nan 0.000 0.434 144 Q N -0.253 119.451 119.800 -0.160 0.000 2.458 144 Q HA 0.324 4.664 4.340 -0.000 0.000 0.282 144 Q C -0.997 174.850 176.000 -0.255 0.000 1.106 144 Q CA -0.512 55.188 55.803 -0.170 0.000 0.814 144 Q CB 2.238 30.843 28.738 -0.222 0.000 1.425 144 Q HN 0.035 nan 8.270 nan 0.000 0.437 145 Q N 1.777 121.444 119.800 -0.221 0.000 2.361 145 Q HA 0.443 4.783 4.340 -0.000 0.000 0.250 145 Q C -1.270 174.454 176.000 -0.459 0.000 1.023 145 Q CA 0.107 55.684 55.803 -0.376 0.000 0.915 145 Q CB 0.176 28.772 28.738 -0.237 0.000 1.238 145 Q HN 0.550 nan 8.270 nan 0.000 0.451 146 I N 4.565 124.749 120.570 -0.642 0.000 2.512 146 I HA 0.348 4.518 4.170 -0.000 0.000 0.287 146 I C -1.107 174.688 176.117 -0.536 0.000 1.069 146 I CA -0.628 60.395 61.300 -0.461 0.000 1.056 146 I CB 1.403 39.188 38.000 -0.358 0.000 1.229 146 I HN 0.482 nan 8.210 nan 0.000 0.429 147 F N 5.451 125.375 119.950 -0.043 0.000 2.480 147 F HA 0.545 5.072 4.527 -0.000 0.000 0.329 147 F C 0.148 175.902 175.800 -0.077 0.000 1.091 147 F CA -0.899 57.057 58.000 -0.074 0.000 0.972 147 F CB 1.510 40.477 39.000 -0.055 0.000 1.150 147 F HN 0.128 nan 8.300 nan 0.000 0.467 148 L N 4.253 125.491 121.223 0.024 0.000 2.380 148 L HA 0.509 4.849 4.340 -0.000 0.000 0.273 148 L C -0.111 176.804 176.870 0.075 0.000 1.138 148 L CA -0.361 54.411 54.840 -0.113 0.000 0.832 148 L CB 0.652 42.317 42.059 -0.657 0.000 1.124 148 L HN 0.711 nan 8.230 nan 0.000 0.454 149 R N 0.385 121.054 120.500 0.282 0.000 2.698 149 R HA 0.483 4.823 4.340 -0.000 0.000 0.275 149 R C -1.560 174.982 176.300 0.404 0.000 1.001 149 R CA -1.111 55.159 56.100 0.284 0.000 0.896 149 R CB 1.429 31.813 30.300 0.139 0.000 1.218 149 R HN 0.315 nan 8.270 nan 0.000 0.462 150 D N 1.842 122.415 120.400 0.288 0.000 2.423 150 D HA 0.109 4.749 4.640 -0.000 0.000 0.238 150 D C 0.494 176.839 176.300 0.076 0.000 1.142 150 D CA 0.143 54.237 54.000 0.157 0.000 0.884 150 D CB 0.768 41.654 40.800 0.143 0.000 1.199 150 D HN 0.362 nan 8.370 nan 0.000 0.438 151 I N 1.548 122.111 120.570 -0.012 0.000 2.692 151 I HA -0.082 4.088 4.170 -0.000 0.000 0.284 151 I C 1.026 177.181 176.117 0.063 0.000 1.159 151 I CA 0.475 61.787 61.300 0.020 0.000 1.423 151 I CB 0.396 38.395 38.000 -0.001 0.000 1.380 151 I HN 0.101 nan 8.210 nan 0.000 0.580 152 E N 6.085 126.331 120.200 0.076 0.000 2.197 152 E HA 0.353 4.703 4.350 -0.000 0.000 0.281 152 E C -0.537 176.101 176.600 0.063 0.000 0.995 152 E CA -0.621 55.826 56.400 0.078 0.000 0.808 152 E CB 1.323 31.085 29.700 0.102 0.000 1.093 152 E HN 0.512 nan 8.360 nan 0.000 0.394 153 Q N 0.000 119.834 119.800 0.057 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.832 55.803 0.049 0.000 1.022 153 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481