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 2h46_1_E DATA FIRST_RESID 55 DATA SEQUENCE MKPHPWFFGK IPRAKAEEML SKQRHDGAFL IRESESAPGD FSLSVKFGND DATA SEQUENCE VQHFKVLRDG AGKYFLWVVK FNSLNELVDY HRSTSVSRNQ QIFLRDIE 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 55 M HA 0.000 nan 4.480 nan 0.000 0.227 55 M C 0.000 176.240 176.300 -0.100 0.000 1.140 55 M CA 0.000 55.254 55.300 -0.076 0.000 0.988 55 M CB 0.000 32.552 32.600 -0.080 0.000 1.302 56 K N 2.170 122.486 120.400 -0.139 0.000 2.385 56 K HA 0.816 5.136 4.320 -0.000 0.000 0.248 56 K C -2.325 174.117 176.600 -0.264 0.000 0.955 56 K CA -1.241 54.951 56.287 -0.158 0.000 0.816 56 K CB 1.905 34.333 32.500 -0.119 0.000 1.250 56 K HN 0.513 nan 8.250 nan 0.000 0.434 57 P HA 0.195 nan 4.420 nan 0.000 0.272 57 P C -0.722 176.332 177.300 -0.411 0.000 1.223 57 P CA -0.153 62.748 63.100 -0.332 0.000 0.784 57 P CB 0.404 31.968 31.700 -0.227 0.000 0.923 58 H N 2.192 121.017 119.070 -0.409 0.000 2.803 58 H HA 0.069 4.625 4.556 -0.000 0.000 0.330 58 H C -0.963 174.026 175.328 -0.565 0.000 1.057 58 H CA -0.920 54.743 56.048 -0.641 0.000 1.458 58 H CB 0.380 29.313 29.762 -1.382 0.000 1.470 58 H HN 0.387 nan 8.280 nan 0.000 0.560 59 P HA -0.113 nan 4.420 nan 0.000 0.237 59 P C 0.456 177.744 177.300 -0.020 0.000 1.178 59 P CA 0.784 63.809 63.100 -0.125 0.000 0.766 59 P CB 0.260 31.961 31.700 0.001 0.000 0.876 60 W N -2.317 119.028 121.300 0.076 0.000 3.220 60 W HA 0.335 4.995 4.660 -0.000 0.000 0.328 60 W C -0.478 176.215 176.519 0.290 0.000 1.205 60 W CA -0.707 56.691 57.345 0.089 0.000 1.773 60 W CB -0.788 28.548 29.460 -0.208 0.000 1.086 60 W HN -0.221 nan 8.180 nan 0.000 0.622 61 F N 1.942 121.918 119.950 0.043 0.000 2.350 61 F HA 0.343 4.870 4.527 -0.000 0.000 0.365 61 F C -0.141 175.677 175.800 0.031 0.000 1.122 61 F CA -1.215 56.869 58.000 0.140 0.000 1.139 61 F CB 0.409 39.340 39.000 -0.115 0.000 1.220 61 F HN -0.287 nan 8.300 nan 0.000 0.499 62 F N 3.732 123.470 119.950 -0.353 0.000 2.664 62 F HA 0.355 4.882 4.527 -0.000 0.000 0.303 62 F C 1.433 177.048 175.800 -0.309 0.000 1.092 62 F CA 0.307 58.173 58.000 -0.224 0.000 1.305 62 F CB -0.276 38.661 39.000 -0.105 0.000 1.054 62 F HN 0.728 nan 8.300 nan 0.000 0.565 63 G N 0.902 109.339 108.800 -0.604 0.000 2.564 63 G HA2 -0.366 3.593 3.960 -0.000 0.000 0.273 63 G HA3 -0.366 3.593 3.960 -0.000 0.000 0.273 63 G C 0.084 174.926 174.900 -0.096 0.000 1.242 63 G CA -0.344 44.597 45.100 -0.265 0.000 0.951 63 G HN 0.261 nan 8.290 nan 0.000 0.564 64 K N 1.245 121.643 120.400 -0.004 0.000 2.219 64 K HA 0.506 4.826 4.320 -0.000 0.000 0.280 64 K C 0.451 177.055 176.600 0.008 0.000 1.104 64 K CA -0.098 56.187 56.287 -0.003 0.000 0.925 64 K CB -0.620 31.884 32.500 0.006 0.000 1.261 64 K HN 0.669 nan 8.250 nan 0.000 0.445 65 I N 0.926 121.496 120.570 0.001 0.000 2.730 65 I HA 0.578 4.748 4.170 -0.000 0.000 0.298 65 I C -2.737 173.366 176.117 -0.023 0.000 1.089 65 I CA -3.312 57.991 61.300 0.005 0.000 1.041 65 I CB 2.022 40.040 38.000 0.029 0.000 1.235 65 I HN 0.286 nan 8.210 nan 0.000 0.423 66 P HA 0.138 nan 4.420 nan 0.000 0.268 66 P C 0.367 177.628 177.300 -0.064 0.000 1.205 66 P CA -0.328 62.745 63.100 -0.045 0.000 0.771 66 P CB 0.762 32.442 31.700 -0.033 0.000 0.858 67 R N 3.657 124.094 120.500 -0.105 0.000 2.091 67 R HA -0.220 4.120 4.340 -0.000 0.000 0.238 67 R C 1.699 177.956 176.300 -0.072 0.000 1.136 67 R CA 2.114 58.118 56.100 -0.160 0.000 0.959 67 R CB -0.904 29.194 30.300 -0.336 0.000 0.856 67 R HN 0.514 nan 8.270 nan 0.000 0.437 68 A N 1.184 123.970 122.820 -0.056 0.000 1.940 68 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 68 A C 2.106 179.683 177.584 -0.013 0.000 1.176 68 A CA 1.877 53.902 52.037 -0.019 0.000 0.631 68 A CB -0.422 18.565 19.000 -0.022 0.000 0.814 68 A HN 0.339 nan 8.150 nan 0.000 0.446 69 K N -0.103 120.282 120.400 -0.025 0.000 2.148 69 K HA 0.107 4.427 4.320 -0.000 0.000 0.204 69 K C 1.956 178.525 176.600 -0.051 0.000 1.050 69 K CA 1.330 57.600 56.287 -0.029 0.000 0.942 69 K CB -0.439 32.047 32.500 -0.024 0.000 0.724 69 K HN 0.346 nan 8.250 nan 0.000 0.446 70 A N 0.727 123.515 122.820 -0.053 0.000 1.898 70 A HA -0.134 4.185 4.320 -0.000 0.000 0.216 70 A C 1.857 179.426 177.584 -0.025 0.000 1.181 70 A CA 1.601 53.590 52.037 -0.080 0.000 0.620 70 A CB -0.430 18.555 19.000 -0.026 0.000 0.819 70 A HN 0.452 nan 8.150 nan 0.000 0.442 71 E N -0.479 119.746 120.200 0.042 0.000 2.106 71 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 71 E C 2.003 178.603 176.600 -0.000 0.000 0.984 71 E CA 1.093 57.518 56.400 0.042 0.000 0.806 71 E CB -0.149 29.601 29.700 0.084 0.000 0.750 71 E HN 0.827 nan 8.360 nan 0.000 0.458 72 E N 0.989 121.183 120.200 -0.009 0.000 2.051 72 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 72 E C 2.120 178.705 176.600 -0.025 0.000 0.991 72 E CA 1.080 57.471 56.400 -0.015 0.000 0.799 72 E CB -0.017 29.675 29.700 -0.014 0.000 0.748 72 E HN 0.196 nan 8.360 nan 0.000 0.449 73 M N 0.273 119.845 119.600 -0.046 0.000 2.123 73 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 73 M C 2.087 178.356 176.300 -0.052 0.000 1.069 73 M CA 1.195 56.461 55.300 -0.056 0.000 1.133 73 M CB 0.057 32.593 32.600 -0.106 0.000 1.356 73 M HN 0.197 nan 8.290 nan 0.000 0.415 74 L N 0.120 121.306 121.223 -0.060 0.000 2.201 74 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 74 L C 2.623 179.485 176.870 -0.013 0.000 1.105 74 L CA 1.287 56.107 54.840 -0.033 0.000 0.775 74 L CB -0.720 41.324 42.059 -0.025 0.000 0.913 74 L HN 0.469 nan 8.230 nan 0.000 0.440 75 S N -0.378 115.312 115.700 -0.016 0.000 2.419 75 S HA -0.179 4.291 4.470 -0.000 0.000 0.233 75 S C 1.800 176.390 174.600 -0.016 0.000 1.016 75 S CA 0.818 59.011 58.200 -0.012 0.000 0.974 75 S CB -0.244 62.949 63.200 -0.012 0.000 0.786 75 S HN 0.431 nan 8.310 nan 0.000 0.492 76 K N 0.505 120.894 120.400 -0.019 0.000 2.365 76 K HA 0.154 4.474 4.320 -0.000 0.000 0.197 76 K C 0.561 177.143 176.600 -0.030 0.000 1.042 76 K CA 0.185 56.459 56.287 -0.022 0.000 0.987 76 K CB 0.038 32.528 32.500 -0.017 0.000 0.779 76 K HN 0.405 nan 8.250 nan 0.000 0.484 77 Q N 0.904 120.688 119.800 -0.026 0.000 2.421 77 Q HA -0.032 4.308 4.340 -0.000 0.000 0.255 77 Q C 1.182 177.138 176.000 -0.073 0.000 1.013 77 Q CA 0.542 56.322 55.803 -0.039 0.000 0.895 77 Q CB 0.923 29.661 28.738 0.001 0.000 1.271 77 Q HN 0.355 nan 8.270 nan 0.000 0.460 78 R N 0.624 121.020 120.500 -0.174 0.000 2.189 78 R HA 0.093 4.433 4.340 -0.000 0.000 0.203 78 R C 0.073 176.262 176.300 -0.185 0.000 1.012 78 R CA 0.424 56.384 56.100 -0.232 0.000 1.015 78 R CB 0.206 30.291 30.300 -0.357 0.000 0.938 78 R HN 0.442 nan 8.270 nan 0.000 0.472 79 H N 1.622 120.719 119.070 0.046 0.000 2.473 79 H HA 0.256 4.812 4.556 -0.001 0.000 0.327 79 H C -0.695 174.684 175.328 0.085 0.000 1.105 79 H CA -1.075 55.009 56.048 0.060 0.000 1.280 79 H CB 1.025 30.832 29.762 0.074 0.000 1.450 79 H HN 0.055 nan 8.280 nan 0.000 0.492 80 D N 0.952 121.483 120.400 0.219 0.000 2.455 80 D HA 0.192 4.832 4.640 -0.000 0.000 0.241 80 D C 1.469 177.927 176.300 0.265 0.000 1.138 80 D CA 1.437 55.574 54.000 0.228 0.000 0.877 80 D CB 1.089 42.023 40.800 0.224 0.000 1.187 80 D HN 0.914 nan 8.370 nan 0.000 0.451 81 G N 1.243 110.209 108.800 0.276 0.000 2.232 81 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.226 81 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.226 81 G C 0.522 175.603 174.900 0.301 0.000 0.996 81 G CA 0.157 45.391 45.100 0.224 0.000 0.626 81 G HN 0.864 nan 8.290 nan 0.000 0.509 82 A N 0.529 123.516 122.820 0.279 0.000 2.567 82 A HA 0.587 4.907 4.320 -0.000 0.000 0.240 82 A C 0.124 177.880 177.584 0.288 0.000 1.053 82 A CA 1.304 53.496 52.037 0.259 0.000 0.755 82 A CB -0.391 18.703 19.000 0.155 0.000 0.978 82 A HN 1.891 nan 8.150 nan 0.000 0.507 83 F N 0.685 120.687 119.950 0.086 0.000 2.754 83 F HA 0.818 5.344 4.527 -0.001 0.000 0.320 83 F C -1.206 174.663 175.800 0.115 0.000 1.156 83 F CA -1.712 56.326 58.000 0.064 0.000 0.950 83 F CB 1.047 40.058 39.000 0.019 0.000 1.388 83 F HN 0.733 nan 8.300 nan 0.000 0.485 84 L N 0.154 121.427 121.223 0.084 0.000 2.622 84 L HA 0.767 5.107 4.340 -0.000 0.000 0.258 84 L C -2.075 174.982 176.870 0.312 0.000 0.996 84 L CA -0.963 53.943 54.840 0.109 0.000 0.858 84 L CB 1.875 43.845 42.059 -0.148 0.000 1.449 84 L HN 0.647 nan 8.230 nan 0.000 0.411 85 I N 1.902 122.714 120.570 0.404 0.000 2.404 85 I HA 0.647 4.816 4.170 -0.000 0.000 0.293 85 I C -0.202 176.018 176.117 0.172 0.000 0.992 85 I CA -0.253 61.246 61.300 0.332 0.000 1.149 85 I CB 1.723 40.007 38.000 0.473 0.000 1.315 85 I HN 0.931 nan 8.210 nan 0.000 0.446 86 R N 4.001 124.587 120.500 0.143 0.000 2.867 86 R HA 0.691 5.030 4.340 -0.000 0.000 0.268 86 R C -1.066 175.300 176.300 0.110 0.000 1.014 86 R CA -0.949 55.172 56.100 0.034 0.000 0.946 86 R CB 1.955 32.265 30.300 0.017 0.000 1.208 86 R HN 0.403 nan 8.270 nan 0.000 0.477 87 E N 1.134 121.342 120.200 0.013 0.000 2.146 87 E HA 0.112 4.462 4.350 -0.000 0.000 0.282 87 E C -0.712 175.842 176.600 -0.076 0.000 0.989 87 E CA -0.590 55.770 56.400 -0.067 0.000 0.799 87 E CB 1.820 31.465 29.700 -0.091 0.000 1.088 87 E HN 0.494 nan 8.360 nan 0.000 0.397 88 S N 2.643 118.285 115.700 -0.096 0.000 2.546 88 S HA -0.055 4.415 4.470 -0.000 0.000 0.290 88 S C 0.874 175.429 174.600 -0.074 0.000 1.290 88 S CA 0.064 58.219 58.200 -0.074 0.000 1.069 88 S CB 0.397 63.558 63.200 -0.065 0.000 0.846 88 S HN 0.484 nan 8.310 nan 0.000 0.495 89 E N 2.719 122.882 120.200 -0.061 0.000 2.230 89 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 89 E C 2.100 178.673 176.600 -0.046 0.000 0.987 89 E CA 1.023 57.393 56.400 -0.050 0.000 0.841 89 E CB -0.024 29.649 29.700 -0.044 0.000 0.783 89 E HN 0.853 nan 8.360 nan 0.000 0.481 90 S N 0.936 116.607 115.700 -0.049 0.000 2.377 90 S HA 0.084 4.554 4.470 -0.000 0.000 0.223 90 S C 1.248 175.826 174.600 -0.037 0.000 1.030 90 S CA 0.278 58.454 58.200 -0.041 0.000 0.970 90 S CB 0.171 63.346 63.200 -0.043 0.000 0.830 90 S HN 0.140 nan 8.310 nan 0.000 0.473 91 A N 3.191 125.985 122.820 -0.043 0.000 2.412 91 A HA 0.681 5.001 4.320 -0.000 0.000 0.334 91 A C -2.878 174.673 177.584 -0.056 0.000 1.419 91 A CA -1.951 50.062 52.037 -0.040 0.000 0.930 91 A CB 0.084 19.065 19.000 -0.032 0.000 1.149 91 A HN 0.254 nan 8.150 nan 0.000 0.515 92 P HA 0.180 nan 4.420 nan 0.000 0.260 92 P C 1.185 178.443 177.300 -0.070 0.000 1.172 92 P CA 2.111 65.179 63.100 -0.054 0.000 0.760 92 P CB 0.634 32.315 31.700 -0.031 0.000 0.773 93 G N 1.851 110.580 108.800 -0.118 0.000 2.179 93 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.260 93 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.260 93 G C -0.043 174.705 174.900 -0.253 0.000 0.977 93 G CA -0.206 44.804 45.100 -0.149 0.000 0.641 93 G HN 0.496 nan 8.290 nan 0.000 0.533 94 D N -0.434 119.816 120.400 -0.251 0.000 2.268 94 D HA 0.730 5.370 4.640 -0.000 0.000 0.249 94 D C 0.094 176.168 176.300 -0.376 0.000 1.008 94 D CA -0.123 53.759 54.000 -0.196 0.000 0.939 94 D CB 0.992 41.769 40.800 -0.039 0.000 1.170 94 D HN 0.068 nan 8.370 nan 0.000 0.468 95 F N -0.248 119.764 119.950 0.104 0.000 2.556 95 F HA 0.515 5.042 4.527 -0.000 0.000 0.327 95 F C 0.494 176.332 175.800 0.064 0.000 1.059 95 F CA -0.602 57.452 58.000 0.090 0.000 0.953 95 F CB 1.827 40.889 39.000 0.104 0.000 1.227 95 F HN -0.024 nan 8.300 nan 0.000 0.478 96 S N 1.665 117.521 115.700 0.259 0.000 2.549 96 S HA 0.626 5.096 4.470 -0.000 0.000 0.280 96 S C -1.736 172.990 174.600 0.210 0.000 1.109 96 S CA -0.565 57.746 58.200 0.184 0.000 0.905 96 S CB 2.117 65.379 63.200 0.103 0.000 1.081 96 S HN 0.499 nan 8.310 nan 0.000 0.477 97 L N 2.580 123.940 121.223 0.229 0.000 2.296 97 L HA 0.691 5.030 4.340 -0.000 0.000 0.286 97 L C -0.623 176.433 176.870 0.310 0.000 1.023 97 L CA 0.239 55.228 54.840 0.247 0.000 0.812 97 L CB 1.331 43.501 42.059 0.185 0.000 1.223 97 L HN 0.569 nan 8.230 nan 0.000 0.421 98 S N 3.947 119.813 115.700 0.277 0.000 2.449 98 S HA 0.825 5.295 4.470 -0.000 0.000 0.310 98 S C -0.900 173.811 174.600 0.184 0.000 1.096 98 S CA -0.563 57.765 58.200 0.214 0.000 1.095 98 S CB 1.572 64.910 63.200 0.231 0.000 1.007 98 S HN 0.449 nan 8.310 nan 0.000 0.474 99 V N 3.344 123.335 119.914 0.128 0.000 2.760 99 V HA 0.457 4.577 4.120 -0.000 0.000 0.309 99 V C -0.118 176.054 176.094 0.130 0.000 1.077 99 V CA -1.071 61.338 62.300 0.181 0.000 0.910 99 V CB 1.990 33.943 31.823 0.216 0.000 1.008 99 V HN 0.800 nan 8.190 nan 0.000 0.424 100 K N 3.162 123.653 120.400 0.152 0.000 2.298 100 K HA 0.514 4.834 4.320 -0.000 0.000 0.280 100 K C -1.711 175.051 176.600 0.271 0.000 1.032 100 K CA -0.174 56.199 56.287 0.143 0.000 0.958 100 K CB 0.663 33.228 32.500 0.108 0.000 0.978 100 K HN 0.537 nan 8.250 nan 0.000 0.472 101 F N 4.191 124.155 119.950 0.024 0.000 2.991 101 F HA 0.319 4.846 4.527 -0.000 0.000 0.355 101 F C 0.066 175.875 175.800 0.014 0.000 1.262 101 F CA 0.649 58.667 58.000 0.031 0.000 1.127 101 F CB 0.967 39.992 39.000 0.042 0.000 1.447 101 F HN 0.898 nan 8.300 nan 0.000 0.584 102 G N 5.231 113.812 108.800 -0.365 0.000 2.527 102 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.268 102 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.268 102 G C 0.425 175.252 174.900 -0.121 0.000 1.175 102 G CA 0.267 45.187 45.100 -0.299 0.000 0.962 102 G HN 0.641 nan 8.290 nan 0.000 0.560 103 N N 2.471 121.118 118.700 -0.088 0.000 2.314 103 N HA 0.207 4.947 4.740 -0.000 0.000 0.200 103 N C -0.422 175.073 175.510 -0.025 0.000 1.135 103 N CA 0.696 53.717 53.050 -0.048 0.000 0.835 103 N CB 0.274 38.735 38.487 -0.043 0.000 0.989 103 N HN 0.477 nan 8.380 nan 0.000 0.478 104 D N -0.504 119.890 120.400 -0.010 0.000 2.450 104 D HA 0.398 5.037 4.640 -0.000 0.000 0.238 104 D C -0.418 175.885 176.300 0.005 0.000 1.020 104 D CA -0.477 53.524 54.000 0.001 0.000 1.010 104 D CB 2.582 43.392 40.800 0.016 0.000 1.342 104 D HN -0.345 nan 8.370 nan 0.000 0.530 105 V N 1.620 121.502 119.914 -0.053 0.000 2.419 105 V HA 0.238 4.358 4.120 -0.000 0.000 0.287 105 V C -0.289 175.601 176.094 -0.341 0.000 1.017 105 V CA -0.649 61.575 62.300 -0.127 0.000 0.844 105 V CB 1.343 33.094 31.823 -0.120 0.000 1.011 105 V HN 0.325 nan 8.190 nan 0.000 0.429 106 Q N 3.606 123.235 119.800 -0.286 0.000 2.221 106 Q HA 0.558 4.897 4.340 -0.000 0.000 0.242 106 Q C -0.960 174.609 176.000 -0.719 0.000 0.940 106 Q CA -0.663 54.860 55.803 -0.467 0.000 0.896 106 Q CB 1.591 30.167 28.738 -0.271 0.000 1.226 106 Q HN 0.663 nan 8.270 nan 0.000 0.463 107 H N 0.984 119.757 119.070 -0.495 0.000 2.600 107 H HA 0.422 4.978 4.556 -0.000 0.000 0.357 107 H C -1.217 173.698 175.328 -0.688 0.000 1.106 107 H CA -0.448 55.381 56.048 -0.365 0.000 1.193 107 H CB 0.861 30.509 29.762 -0.189 0.000 1.594 107 H HN 0.455 nan 8.280 nan 0.000 0.526 108 F N 1.511 121.522 119.950 0.101 0.000 2.536 108 F HA 0.300 4.827 4.527 -0.001 0.000 0.322 108 F C 0.478 176.307 175.800 0.048 0.000 1.144 108 F CA -0.958 57.070 58.000 0.047 0.000 0.924 108 F CB 1.590 40.600 39.000 0.016 0.000 1.181 108 F HN 0.144 nan 8.300 nan 0.000 0.438 109 K N 2.123 122.616 120.400 0.154 0.000 2.382 109 K HA 0.365 4.685 4.320 -0.000 0.000 0.275 109 K C -0.583 176.069 176.600 0.086 0.000 1.009 109 K CA -0.408 55.938 56.287 0.098 0.000 0.970 109 K CB 1.077 33.601 32.500 0.040 0.000 0.934 109 K HN 0.337 nan 8.250 nan 0.000 0.479 110 V N 5.589 125.564 119.914 0.102 0.000 2.385 110 V HA 0.151 4.271 4.120 -0.000 0.000 0.269 110 V C 0.260 176.370 176.094 0.027 0.000 1.043 110 V CA -0.497 61.848 62.300 0.074 0.000 0.906 110 V CB 0.174 32.091 31.823 0.157 0.000 0.995 110 V HN 0.544 nan 8.190 nan 0.000 0.467 111 L N 5.891 126.976 121.223 -0.230 0.000 2.421 111 L HA 0.658 4.997 4.340 -0.000 0.000 0.263 111 L C 0.393 177.141 176.870 -0.203 0.000 1.122 111 L CA -0.614 54.006 54.840 -0.367 0.000 0.804 111 L CB 0.817 42.331 42.059 -0.909 0.000 1.150 111 L HN 0.521 nan 8.230 nan 0.000 0.457 112 R N 0.266 120.760 120.500 -0.011 0.000 2.744 112 R HA 0.400 4.740 4.340 -0.000 0.000 0.279 112 R C -1.503 174.930 176.300 0.221 0.000 0.977 112 R CA -0.903 55.263 56.100 0.110 0.000 0.906 112 R CB 2.209 32.526 30.300 0.029 0.000 1.197 112 R HN 0.704 nan 8.270 nan 0.000 0.463 113 D N -0.151 120.380 120.400 0.219 0.000 2.494 113 D HA 0.211 4.851 4.640 -0.000 0.000 0.259 113 D C 1.138 177.470 176.300 0.055 0.000 1.109 113 D CA -0.660 53.437 54.000 0.161 0.000 1.040 113 D CB 0.265 41.122 40.800 0.095 0.000 1.175 113 D HN 0.452 nan 8.370 nan 0.000 0.584 114 G N -0.517 108.302 108.800 0.032 0.000 2.505 114 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 114 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 114 G C 1.315 176.212 174.900 -0.005 0.000 1.145 114 G CA 1.338 46.445 45.100 0.011 0.000 0.761 114 G HN 0.697 nan 8.290 nan 0.000 0.571 115 A N -0.468 122.343 122.820 -0.015 0.000 2.235 115 A HA 0.437 4.756 4.320 -0.000 0.000 0.208 115 A C 2.147 179.704 177.584 -0.045 0.000 1.172 115 A CA 1.300 53.321 52.037 -0.027 0.000 0.786 115 A CB -0.502 18.479 19.000 -0.032 0.000 0.804 115 A HN 1.704 nan 8.150 nan 0.000 0.479 116 G N -0.916 107.851 108.800 -0.055 0.000 2.176 116 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.253 116 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.253 116 G C 0.283 175.034 174.900 -0.248 0.000 0.979 116 G CA 0.442 45.468 45.100 -0.123 0.000 0.641 116 G HN 0.580 nan 8.290 nan 0.000 0.530 117 K N -0.279 120.036 120.400 -0.141 0.000 2.258 117 K HA 0.490 4.810 4.320 -0.000 0.000 0.264 117 K C -0.126 176.438 176.600 -0.060 0.000 1.007 117 K CA -0.156 56.058 56.287 -0.122 0.000 0.941 117 K CB 0.395 32.887 32.500 -0.014 0.000 0.966 117 K HN 0.250 nan 8.250 nan 0.000 0.480 118 Y N 1.221 121.618 120.300 0.161 0.000 2.453 118 Y HA 0.488 5.037 4.550 -0.000 0.000 0.326 118 Y C -0.056 176.019 175.900 0.291 0.000 1.186 118 Y CA -0.647 57.558 58.100 0.174 0.000 1.200 118 Y CB 0.927 39.426 38.460 0.065 0.000 1.247 118 Y HN 0.500 nan 8.280 nan 0.000 0.482 119 F N -1.790 118.257 119.950 0.162 0.000 2.769 119 F HA 0.467 4.993 4.527 -0.000 0.000 0.313 119 F C -1.445 174.396 175.800 0.068 0.000 1.146 119 F CA -1.341 56.685 58.000 0.043 0.000 0.934 119 F CB 0.488 39.477 39.000 -0.018 0.000 1.283 119 F HN 0.308 nan 8.300 nan 0.000 0.443 120 L N 0.684 121.950 121.223 0.072 0.000 2.269 120 L HA 0.258 4.598 4.340 -0.000 0.000 0.200 120 L C -0.307 176.736 176.870 0.289 0.000 1.069 120 L CA 0.390 55.282 54.840 0.085 0.000 0.804 120 L CB 0.304 42.448 42.059 0.141 0.000 0.987 120 L HN 0.758 nan 8.230 nan 0.000 0.468 121 W N 0.208 121.618 121.300 0.185 0.000 3.363 121 W HA 0.607 5.266 4.660 -0.000 0.000 0.306 121 W C -1.681 174.956 176.519 0.197 0.000 1.253 121 W CA -1.435 56.039 57.345 0.216 0.000 1.195 121 W CB 0.530 30.033 29.460 0.071 0.000 1.366 121 W HN -0.236 nan 8.180 nan 0.000 0.551 122 V N -0.475 119.571 119.914 0.219 0.000 3.141 122 V HA 0.846 4.966 4.120 -0.000 0.000 0.312 122 V C -1.160 174.914 176.094 -0.034 0.000 1.157 122 V CA -1.253 60.978 62.300 -0.116 0.000 1.041 122 V CB 1.312 32.973 31.823 -0.270 0.000 1.071 122 V HN 0.431 nan 8.190 nan 0.000 0.441 123 V N 2.442 122.233 119.914 -0.204 0.000 2.370 123 V HA 0.635 4.755 4.120 -0.000 0.000 0.283 123 V C -0.097 175.588 176.094 -0.681 0.000 1.023 123 V CA -0.452 61.624 62.300 -0.373 0.000 0.857 123 V CB 1.062 32.614 31.823 -0.453 0.000 0.985 123 V HN 0.925 nan 8.190 nan 0.000 0.443 124 K N 3.760 123.725 120.400 -0.725 0.000 2.395 124 K HA 0.695 5.015 4.320 -0.000 0.000 0.247 124 K C -1.295 174.760 176.600 -0.908 0.000 0.973 124 K CA -0.537 55.307 56.287 -0.738 0.000 0.828 124 K CB 2.658 34.973 32.500 -0.308 0.000 1.272 124 K HN 0.396 nan 8.250 nan 0.000 0.439 125 F N 0.615 120.523 119.950 -0.070 0.000 2.508 125 F HA 0.365 4.892 4.527 -0.001 0.000 0.325 125 F C 1.403 177.191 175.800 -0.020 0.000 1.090 125 F CA -0.892 57.077 58.000 -0.051 0.000 0.945 125 F CB 1.035 40.008 39.000 -0.045 0.000 1.156 125 F HN 0.340 nan 8.300 nan 0.000 0.463 126 N N 0.475 119.272 118.700 0.162 0.000 2.461 126 N HA 0.001 4.740 4.740 -0.000 0.000 0.188 126 N C -0.304 175.264 175.510 0.097 0.000 1.134 126 N CA 0.361 53.468 53.050 0.096 0.000 0.878 126 N CB 0.245 38.772 38.487 0.068 0.000 0.972 126 N HN 0.631 nan 8.380 nan 0.000 0.456 127 S N -1.858 113.919 115.700 0.128 0.000 2.567 127 S HA 0.353 4.822 4.470 -0.000 0.000 0.270 127 S C 0.632 175.271 174.600 0.065 0.000 1.152 127 S CA -0.795 57.453 58.200 0.080 0.000 0.835 127 S CB 0.684 63.918 63.200 0.056 0.000 1.115 127 S HN -0.080 nan 8.310 nan 0.000 0.459 128 L N 1.517 122.760 121.223 0.034 0.000 2.083 128 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 128 L C 2.682 179.534 176.870 -0.031 0.000 1.083 128 L CA 1.749 56.590 54.840 0.003 0.000 0.752 128 L CB -0.716 41.348 42.059 0.007 0.000 0.899 128 L HN 0.910 nan 8.230 nan 0.000 0.433 129 N N 0.035 118.729 118.700 -0.011 0.000 2.104 129 N HA -0.242 4.498 4.740 -0.000 0.000 0.190 129 N C 1.757 177.243 175.510 -0.040 0.000 1.024 129 N CA 1.407 54.448 53.050 -0.015 0.000 0.853 129 N CB 0.125 38.615 38.487 0.004 0.000 1.008 129 N HN 0.366 nan 8.380 nan 0.000 0.424 130 E N 0.454 120.634 120.200 -0.034 0.000 2.107 130 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 130 E C 2.081 178.470 176.600 -0.353 0.000 0.982 130 E CA 0.464 56.835 56.400 -0.049 0.000 0.809 130 E CB -0.021 29.739 29.700 0.100 0.000 0.756 130 E HN 0.403 nan 8.360 nan 0.000 0.459 131 L N 0.647 121.525 121.223 -0.575 0.000 2.017 131 L HA -0.190 4.149 4.340 -0.000 0.000 0.208 131 L C 2.283 178.888 176.870 -0.442 0.000 1.073 131 L CA 1.087 55.223 54.840 -1.173 0.000 0.745 131 L CB -0.173 41.576 42.059 -0.516 0.000 0.894 131 L HN -0.004 nan 8.230 nan 0.000 0.432 132 V N 0.477 120.283 119.914 -0.179 0.000 2.255 132 V HA -0.335 3.784 4.120 -0.000 0.000 0.247 132 V C 2.236 178.321 176.094 -0.015 0.000 1.051 132 V CA 2.278 64.554 62.300 -0.041 0.000 1.018 132 V CB -0.723 31.084 31.823 -0.026 0.000 0.641 132 V HN 0.544 nan 8.190 nan 0.000 0.445 133 D N -1.386 118.990 120.400 -0.041 0.000 2.144 133 D HA -0.198 4.442 4.640 -0.000 0.000 0.199 133 D C 1.896 178.202 176.300 0.010 0.000 0.984 133 D CA 1.512 55.509 54.000 -0.006 0.000 0.834 133 D CB -0.286 40.516 40.800 0.004 0.000 0.955 133 D HN 0.634 nan 8.370 nan 0.000 0.465 134 Y N 1.148 121.337 120.300 -0.184 0.000 2.181 134 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 134 Y C 1.976 177.762 175.900 -0.189 0.000 1.146 134 Y CA 1.550 59.541 58.100 -0.182 0.000 1.164 134 Y CB -0.195 38.108 38.460 -0.263 0.000 0.982 134 Y HN 0.092 nan 8.280 nan 0.000 0.515 135 H N 0.504 119.619 119.070 0.076 0.000 2.553 135 H HA 0.122 4.678 4.556 -0.000 0.000 0.269 135 H C 1.582 176.950 175.328 0.068 0.000 1.011 135 H CA 0.555 56.638 56.048 0.058 0.000 1.150 135 H CB 0.070 29.882 29.762 0.085 0.000 1.339 135 H HN 0.481 nan 8.280 nan 0.000 0.604 136 R N -0.039 120.512 120.500 0.085 0.000 2.240 136 R HA -0.009 4.331 4.340 -0.000 0.000 0.203 136 R C 1.489 177.800 176.300 0.018 0.000 1.011 136 R CA 1.069 57.215 56.100 0.077 0.000 1.007 136 R CB 0.468 30.777 30.300 0.014 0.000 0.911 136 R HN 0.186 nan 8.270 nan 0.000 0.468 137 S N -2.013 113.647 115.700 -0.065 0.000 2.733 137 S HA 0.175 4.644 4.470 -0.000 0.000 0.247 137 S C 0.240 174.761 174.600 -0.131 0.000 1.043 137 S CA -0.526 57.537 58.200 -0.227 0.000 1.066 137 S CB 1.099 64.154 63.200 -0.241 0.000 1.045 137 S HN -0.132 nan 8.310 nan 0.000 0.586 138 T N 2.053 116.618 114.554 0.018 0.000 2.881 138 T HA 0.534 4.883 4.350 -0.000 0.000 0.290 138 T C -0.508 174.419 174.700 0.379 0.000 1.000 138 T CA -0.379 61.786 62.100 0.108 0.000 0.978 138 T CB 1.813 70.432 68.868 -0.415 0.000 0.997 138 T HN 0.209 nan 8.240 nan 0.000 0.443 139 S N 1.411 117.261 115.700 0.249 0.000 2.552 139 S HA 0.035 4.505 4.470 -0.000 0.000 0.289 139 S C 1.705 176.358 174.600 0.088 0.000 1.304 139 S CA -0.351 57.781 58.200 -0.114 0.000 1.063 139 S CB 0.168 63.193 63.200 -0.290 0.000 0.848 139 S HN 0.658 nan 8.310 nan 0.000 0.499 140 V N 2.608 122.463 119.914 -0.099 0.000 3.380 140 V HA 0.248 4.368 4.120 -0.000 0.000 0.268 140 V C 0.793 176.775 176.094 -0.188 0.000 1.168 140 V CA 0.774 62.889 62.300 -0.309 0.000 1.156 140 V CB -0.624 31.017 31.823 -0.302 0.000 0.785 140 V HN 0.625 nan 8.190 nan 0.000 0.487 141 S N -0.048 115.575 115.700 -0.130 0.000 2.513 141 S HA 0.484 4.953 4.470 -0.000 0.000 0.299 141 S C 0.670 175.232 174.600 -0.063 0.000 1.087 141 S CA -0.764 57.378 58.200 -0.097 0.000 1.012 141 S CB 1.976 65.109 63.200 -0.111 0.000 1.044 141 S HN 0.431 nan 8.310 nan 0.000 0.485 142 R N 3.144 123.618 120.500 -0.044 0.000 2.193 142 R HA 0.110 4.449 4.340 -0.000 0.000 0.213 142 R C 0.647 176.924 176.300 -0.038 0.000 1.055 142 R CA 1.419 57.501 56.100 -0.030 0.000 0.995 142 R CB -0.260 30.023 30.300 -0.028 0.000 0.893 142 R HN 0.780 nan 8.270 nan 0.000 0.459 143 N N -0.874 117.798 118.700 -0.048 0.000 2.282 143 N HA 0.044 4.784 4.740 -0.000 0.000 0.185 143 N C -0.316 175.161 175.510 -0.054 0.000 1.099 143 N CA 0.004 53.027 53.050 -0.044 0.000 0.878 143 N CB 0.750 39.213 38.487 -0.040 0.000 0.993 143 N HN 0.110 nan 8.380 nan 0.000 0.481 144 Q N -0.107 119.646 119.800 -0.078 0.000 2.501 144 Q HA 0.317 4.657 4.340 -0.000 0.000 0.288 144 Q C -1.337 174.563 176.000 -0.167 0.000 1.051 144 Q CA -0.830 54.914 55.803 -0.099 0.000 0.788 144 Q CB 1.760 30.440 28.738 -0.096 0.000 1.469 144 Q HN -0.052 nan 8.270 nan 0.000 0.416 145 Q N 1.708 121.388 119.800 -0.201 0.000 2.456 145 Q HA 0.440 4.780 4.340 -0.000 0.000 0.234 145 Q C -0.951 174.695 176.000 -0.590 0.000 1.061 145 Q CA 0.243 55.800 55.803 -0.411 0.000 0.896 145 Q CB 0.136 28.759 28.738 -0.193 0.000 1.233 145 Q HN 0.464 nan 8.270 nan 0.000 0.506 146 I N 3.287 123.433 120.570 -0.708 0.000 2.411 146 I HA 0.365 4.535 4.170 -0.000 0.000 0.284 146 I C -0.762 175.004 176.117 -0.585 0.000 1.012 146 I CA -0.707 60.296 61.300 -0.495 0.000 1.119 146 I CB 0.837 38.687 38.000 -0.250 0.000 1.261 146 I HN 0.214 nan 8.210 nan 0.000 0.448 147 F N 5.725 125.676 119.950 0.001 0.000 2.443 147 F HA 0.491 5.018 4.527 -0.000 0.000 0.335 147 F C 0.272 176.073 175.800 0.003 0.000 1.104 147 F CA -0.846 57.158 58.000 0.006 0.000 1.013 147 F CB 1.175 40.172 39.000 -0.007 0.000 1.136 147 F HN 0.144 nan 8.300 nan 0.000 0.470 148 L N 4.288 125.623 121.223 0.186 0.000 2.453 148 L HA 0.374 4.714 4.340 -0.000 0.000 0.272 148 L C 0.096 177.017 176.870 0.085 0.000 1.182 148 L CA 0.100 55.001 54.840 0.101 0.000 0.858 148 L CB 0.346 42.456 42.059 0.086 0.000 1.120 148 L HN 0.639 nan 8.230 nan 0.000 0.474 149 R N 1.387 121.919 120.500 0.054 0.000 2.604 149 R HA 0.276 4.616 4.340 -0.000 0.000 0.281 149 R C -1.345 174.969 176.300 0.023 0.000 1.020 149 R CA -1.120 55.002 56.100 0.037 0.000 0.899 149 R CB 2.081 32.404 30.300 0.038 0.000 1.205 149 R HN 0.507 nan 8.270 nan 0.000 0.450 150 D N 2.476 122.885 120.400 0.016 0.000 2.472 150 D HA 0.049 4.689 4.640 -0.000 0.000 0.237 150 D C 0.388 176.693 176.300 0.008 0.000 1.141 150 D CA 0.153 54.159 54.000 0.010 0.000 0.875 150 D CB 0.516 41.320 40.800 0.007 0.000 1.192 150 D HN 0.242 nan 8.370 nan 0.000 0.450 151 I N -0.769 119.805 120.570 0.006 0.000 2.836 151 I HA 0.190 4.359 4.170 -0.000 0.000 0.285 151 I C 0.720 176.839 176.117 0.003 0.000 1.174 151 I CA -0.079 61.224 61.300 0.004 0.000 1.405 151 I CB 0.312 38.313 38.000 0.002 0.000 1.385 151 I HN 0.208 nan 8.210 nan 0.000 0.594 152 E N 0.000 120.202 120.200 0.003 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 152 E CA 0.000 56.401 56.400 0.002 0.000 0.976 152 E CB 0.000 29.701 29.700 0.002 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440