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 1fyr_1_B 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 0.000 176.234 176.300 -0.110 0.000 1.140 55 M CA 0.000 55.249 55.300 -0.085 0.000 0.988 55 M CB 0.000 32.547 32.600 -0.088 0.000 1.302 56 K N 1.894 122.198 120.400 -0.161 0.000 2.464 56 K HA 0.736 5.056 4.320 -0.000 0.000 0.253 56 K C -2.623 173.800 176.600 -0.295 0.000 0.933 56 K CA -1.570 54.612 56.287 -0.176 0.000 0.801 56 K CB 2.438 34.862 32.500 -0.127 0.000 1.271 56 K HN 0.333 nan 8.250 nan 0.000 0.430 57 P HA 0.009 nan 4.420 nan 0.000 0.267 57 P C -1.085 175.971 177.300 -0.407 0.000 1.200 57 P CA -0.082 62.821 63.100 -0.328 0.000 0.772 57 P CB 0.360 31.927 31.700 -0.222 0.000 0.855 58 H N 3.836 122.658 119.070 -0.414 0.000 3.015 58 H HA 0.044 4.600 4.556 -0.000 0.000 0.268 58 H C -1.264 173.688 175.328 -0.627 0.000 1.113 58 H CA -1.390 54.257 56.048 -0.669 0.000 1.479 58 H CB 0.293 29.231 29.762 -1.373 0.000 1.493 58 H HN 0.351 nan 8.280 nan 0.000 0.486 59 P HA -0.103 nan 4.420 nan 0.000 0.250 59 P C 0.859 178.170 177.300 0.018 0.000 1.239 59 P CA 0.744 63.775 63.100 -0.115 0.000 0.756 59 P CB -0.206 31.486 31.700 -0.013 0.000 1.013 60 W N -2.800 118.555 121.300 0.092 0.000 3.103 60 W HA 0.322 4.982 4.660 -0.000 0.000 0.325 60 W C -0.231 176.429 176.519 0.235 0.000 1.170 60 W CA -0.629 56.733 57.345 0.029 0.000 1.712 60 W CB -0.755 28.561 29.460 -0.239 0.000 1.068 60 W HN -0.211 nan 8.180 nan 0.000 0.592 61 F N 1.815 121.786 119.950 0.036 0.000 2.404 61 F HA 0.330 4.857 4.527 0.000 0.000 0.358 61 F C -0.017 175.818 175.800 0.058 0.000 1.120 61 F CA -0.862 57.209 58.000 0.118 0.000 1.144 61 F CB 0.452 39.344 39.000 -0.180 0.000 1.133 61 F HN -0.261 nan 8.300 nan 0.000 0.495 62 F N 4.079 123.758 119.950 -0.451 0.000 2.653 62 F HA 0.304 4.831 4.527 -0.000 0.000 0.304 62 F C 1.466 177.049 175.800 -0.363 0.000 1.092 62 F CA 0.490 58.315 58.000 -0.292 0.000 1.279 62 F CB -0.126 38.781 39.000 -0.155 0.000 1.044 62 F HN 0.809 nan 8.300 nan 0.000 0.564 63 G N 1.195 109.587 108.800 -0.680 0.000 2.564 63 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.273 63 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.273 63 G C -0.013 174.824 174.900 -0.105 0.000 1.242 63 G CA -0.300 44.645 45.100 -0.257 0.000 0.951 63 G HN 0.262 nan 8.290 nan 0.000 0.564 64 K N 1.156 121.555 120.400 -0.002 0.000 2.250 64 K HA 0.548 4.868 4.320 -0.000 0.000 0.280 64 K C 0.265 176.875 176.600 0.016 0.000 1.098 64 K CA -0.228 56.061 56.287 0.004 0.000 0.916 64 K CB -0.422 32.086 32.500 0.014 0.000 1.209 64 K HN 0.721 nan 8.250 nan 0.000 0.461 65 I N 1.187 121.765 120.570 0.015 0.000 2.647 65 I HA 0.565 4.735 4.170 -0.000 0.000 0.295 65 I C -2.724 173.390 176.117 -0.005 0.000 1.078 65 I CA -3.213 58.102 61.300 0.024 0.000 1.048 65 I CB 1.983 40.019 38.000 0.061 0.000 1.239 65 I HN 0.326 nan 8.210 nan 0.000 0.421 66 P HA 0.079 nan 4.420 nan 0.000 0.266 66 P C 0.416 177.691 177.300 -0.042 0.000 1.195 66 P CA -0.220 62.863 63.100 -0.028 0.000 0.768 66 P CB 0.662 32.350 31.700 -0.020 0.000 0.838 67 R N 3.436 123.890 120.500 -0.076 0.000 2.096 67 R HA -0.237 4.103 4.340 -0.000 0.000 0.240 67 R C 1.795 178.059 176.300 -0.061 0.000 1.139 67 R CA 2.172 58.196 56.100 -0.126 0.000 0.952 67 R CB -0.930 29.217 30.300 -0.255 0.000 0.854 67 R HN 0.535 nan 8.270 nan 0.000 0.436 68 A N 1.308 124.100 122.820 -0.047 0.000 1.908 68 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 68 A C 2.041 179.626 177.584 0.001 0.000 1.181 68 A CA 1.844 53.874 52.037 -0.013 0.000 0.627 68 A CB -0.389 18.601 19.000 -0.015 0.000 0.818 68 A HN 0.424 nan 8.150 nan 0.000 0.445 69 K N -0.450 119.945 120.400 -0.008 0.000 2.148 69 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 69 K C 2.236 178.820 176.600 -0.027 0.000 1.050 69 K CA 0.917 57.199 56.287 -0.008 0.000 0.942 69 K CB -0.268 32.231 32.500 -0.001 0.000 0.724 69 K HN 0.461 nan 8.250 nan 0.000 0.446 70 A N 1.689 124.491 122.820 -0.030 0.000 1.898 70 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 70 A C 1.891 179.469 177.584 -0.010 0.000 1.181 70 A CA 1.304 53.303 52.037 -0.064 0.000 0.620 70 A CB -0.248 18.742 19.000 -0.016 0.000 0.819 70 A HN 0.253 nan 8.150 nan 0.000 0.442 71 E N -0.603 119.635 120.200 0.064 0.000 2.047 71 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 71 E C 2.069 178.682 176.600 0.020 0.000 0.987 71 E CA 1.170 57.608 56.400 0.064 0.000 0.799 71 E CB -0.199 29.567 29.700 0.109 0.000 0.752 71 E HN 0.793 nan 8.360 nan 0.000 0.449 72 E N 0.623 120.831 120.200 0.014 0.000 2.070 72 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 72 E C 2.141 178.739 176.600 -0.002 0.000 1.004 72 E CA 1.221 57.624 56.400 0.007 0.000 0.805 72 E CB -0.016 29.687 29.700 0.006 0.000 0.744 72 E HN 0.131 nan 8.360 nan 0.000 0.451 73 M N 0.534 120.121 119.600 -0.021 0.000 2.077 73 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 73 M C 2.212 178.493 176.300 -0.032 0.000 1.070 73 M CA 1.455 56.735 55.300 -0.033 0.000 1.125 73 M CB -0.434 32.115 32.600 -0.086 0.000 1.339 73 M HN 0.239 nan 8.290 nan 0.000 0.409 74 L N 0.226 121.421 121.223 -0.046 0.000 2.201 74 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 74 L C 2.535 179.410 176.870 0.008 0.000 1.105 74 L CA 1.341 56.168 54.840 -0.022 0.000 0.775 74 L CB -0.698 41.344 42.059 -0.028 0.000 0.913 74 L HN 0.444 nan 8.230 nan 0.000 0.440 75 S N -0.459 115.246 115.700 0.007 0.000 2.469 75 S HA -0.167 4.303 4.470 -0.000 0.000 0.238 75 S C 1.776 176.384 174.600 0.013 0.000 0.998 75 S CA 0.769 58.976 58.200 0.012 0.000 0.957 75 S CB -0.231 62.975 63.200 0.010 0.000 0.764 75 S HN 0.425 nan 8.310 nan 0.000 0.514 76 K N 0.387 120.796 120.400 0.015 0.000 2.365 76 K HA 0.164 4.484 4.320 -0.000 0.000 0.197 76 K C 0.548 177.168 176.600 0.032 0.000 1.042 76 K CA 0.154 56.453 56.287 0.020 0.000 0.987 76 K CB 0.048 32.560 32.500 0.020 0.000 0.779 76 K HN 0.387 nan 8.250 nan 0.000 0.484 77 Q N 0.878 120.703 119.800 0.041 0.000 2.421 77 Q HA -0.024 4.316 4.340 -0.000 0.000 0.255 77 Q C 1.065 177.106 176.000 0.069 0.000 1.013 77 Q CA 0.615 56.462 55.803 0.072 0.000 0.895 77 Q CB 0.929 29.718 28.738 0.084 0.000 1.271 77 Q HN 0.355 nan 8.270 nan 0.000 0.460 78 R N 0.106 120.671 120.500 0.108 0.000 2.282 78 R HA 0.160 4.500 4.340 -0.000 0.000 0.195 78 R C -0.255 175.983 176.300 -0.104 0.000 0.909 78 R CA 0.199 56.301 56.100 0.004 0.000 1.039 78 R CB 0.229 30.509 30.300 -0.033 0.000 1.015 78 R HN 0.400 nan 8.270 nan 0.000 0.513 79 H N 1.430 120.526 119.070 0.044 0.000 2.504 79 H HA 0.272 4.828 4.556 -0.000 0.000 0.322 79 H C -0.885 174.496 175.328 0.089 0.000 1.055 79 H CA -0.881 55.202 56.048 0.059 0.000 1.231 79 H CB 1.079 30.882 29.762 0.068 0.000 1.417 79 H HN 0.032 nan 8.280 nan 0.000 0.472 80 D N 1.804 122.307 120.400 0.171 0.000 2.506 80 D HA 0.166 4.806 4.640 -0.000 0.000 0.234 80 D C 1.455 177.920 176.300 0.275 0.000 1.143 80 D CA 1.855 56.000 54.000 0.243 0.000 0.871 80 D CB 0.930 41.907 40.800 0.297 0.000 1.190 80 D HN 0.959 nan 8.370 nan 0.000 0.459 81 G N 0.989 109.953 108.800 0.273 0.000 2.232 81 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.226 81 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.226 81 G C 0.499 175.554 174.900 0.257 0.000 0.996 81 G CA 0.207 45.429 45.100 0.203 0.000 0.626 81 G HN 0.884 nan 8.290 nan 0.000 0.509 82 A N 0.654 123.618 122.820 0.240 0.000 2.566 82 A HA 0.559 4.878 4.320 -0.000 0.000 0.245 82 A C 0.120 177.849 177.584 0.241 0.000 1.056 82 A CA 1.258 53.425 52.037 0.216 0.000 0.757 82 A CB -0.497 18.588 19.000 0.141 0.000 0.979 82 A HN 1.861 nan 8.150 nan 0.000 0.508 83 F N 1.202 121.178 119.950 0.044 0.000 2.675 83 F HA 0.836 5.363 4.527 -0.000 0.000 0.324 83 F C -1.178 174.659 175.800 0.061 0.000 1.106 83 F CA -1.996 56.016 58.000 0.020 0.000 0.970 83 F CB 1.198 40.181 39.000 -0.028 0.000 1.385 83 F HN 0.666 nan 8.300 nan 0.000 0.489 84 L N 0.474 121.608 121.223 -0.148 0.000 2.582 84 L HA 0.715 5.055 4.340 -0.000 0.000 0.257 84 L C -1.986 174.989 176.870 0.176 0.000 0.974 84 L CA -1.016 53.751 54.840 -0.122 0.000 0.851 84 L CB 1.753 43.624 42.059 -0.312 0.000 1.424 84 L HN 0.636 nan 8.230 nan 0.000 0.412 85 I N 2.143 122.908 120.570 0.325 0.000 2.412 85 I HA 0.655 4.824 4.170 -0.000 0.000 0.296 85 I C -0.058 176.150 176.117 0.153 0.000 0.987 85 I CA -0.249 61.247 61.300 0.326 0.000 1.180 85 I CB 1.665 39.989 38.000 0.541 0.000 1.340 85 I HN 0.943 nan 8.210 nan 0.000 0.455 86 R N 3.811 124.386 120.500 0.126 0.000 2.836 86 R HA 0.650 4.990 4.340 -0.000 0.000 0.269 86 R C -1.090 175.273 176.300 0.105 0.000 1.010 86 R CA -0.943 55.163 56.100 0.011 0.000 0.930 86 R CB 1.892 32.202 30.300 0.015 0.000 1.218 86 R HN 0.407 nan 8.270 nan 0.000 0.473 87 E N 1.299 121.511 120.200 0.020 0.000 2.130 87 E HA 0.107 4.457 4.350 -0.000 0.000 0.284 87 E C -0.620 175.948 176.600 -0.054 0.000 1.018 87 E CA -0.484 55.906 56.400 -0.017 0.000 0.817 87 E CB 1.732 31.428 29.700 -0.006 0.000 1.078 87 E HN 0.486 nan 8.360 nan 0.000 0.396 88 S N 2.676 118.327 115.700 -0.081 0.000 2.558 88 S HA -0.068 4.402 4.470 -0.000 0.000 0.288 88 S C 0.839 175.395 174.600 -0.073 0.000 1.318 88 S CA 0.244 58.403 58.200 -0.070 0.000 1.056 88 S CB 0.501 63.656 63.200 -0.075 0.000 0.853 88 S HN 0.516 nan 8.310 nan 0.000 0.505 89 E N 1.914 122.077 120.200 -0.060 0.000 2.244 89 E HA -0.023 4.327 4.350 -0.000 0.000 0.196 89 E C 2.090 178.659 176.600 -0.052 0.000 0.939 89 E CA 0.789 57.159 56.400 -0.051 0.000 0.884 89 E CB -0.082 29.593 29.700 -0.042 0.000 0.850 89 E HN 0.823 nan 8.360 nan 0.000 0.481 90 S N 0.835 116.501 115.700 -0.058 0.000 2.428 90 S HA 0.079 4.549 4.470 -0.000 0.000 0.230 90 S C 1.248 175.816 174.600 -0.054 0.000 1.014 90 S CA 0.440 58.607 58.200 -0.054 0.000 0.957 90 S CB 0.245 63.408 63.200 -0.061 0.000 0.784 90 S HN 0.143 nan 8.310 nan 0.000 0.499 91 A N 2.228 125.011 122.820 -0.062 0.000 3.105 91 A HA 0.661 4.981 4.320 -0.000 0.000 0.336 91 A C -2.941 174.595 177.584 -0.079 0.000 1.042 91 A CA -1.747 50.252 52.037 -0.064 0.000 0.851 91 A CB 0.181 19.143 19.000 -0.064 0.000 1.068 91 A HN 0.227 nan 8.150 nan 0.000 0.477 92 P HA 0.156 nan 4.420 nan 0.000 0.259 92 P C 1.251 178.492 177.300 -0.098 0.000 1.163 92 P CA 2.508 65.561 63.100 -0.078 0.000 0.760 92 P CB 0.571 32.240 31.700 -0.052 0.000 0.762 93 G N 1.999 110.710 108.800 -0.149 0.000 2.232 93 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.226 93 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.226 93 G C -0.055 174.668 174.900 -0.295 0.000 0.996 93 G CA -0.302 44.692 45.100 -0.177 0.000 0.626 93 G HN 0.505 nan 8.290 nan 0.000 0.509 94 D N -0.015 120.217 120.400 -0.280 0.000 2.277 94 D HA 0.704 5.344 4.640 -0.000 0.000 0.250 94 D C -0.106 175.947 176.300 -0.412 0.000 1.032 94 D CA -0.117 53.729 54.000 -0.256 0.000 0.947 94 D CB 0.939 41.681 40.800 -0.097 0.000 1.159 94 D HN 0.060 nan 8.370 nan 0.000 0.460 95 F N -0.086 119.922 119.950 0.097 0.000 2.507 95 F HA 0.461 4.988 4.527 -0.000 0.000 0.327 95 F C 0.615 176.458 175.800 0.072 0.000 1.068 95 F CA -0.532 57.532 58.000 0.108 0.000 0.965 95 F CB 1.667 40.761 39.000 0.158 0.000 1.192 95 F HN -0.042 nan 8.300 nan 0.000 0.476 96 S N 2.100 117.950 115.700 0.250 0.000 2.526 96 S HA 0.627 5.097 4.470 -0.000 0.000 0.293 96 S C -1.598 173.130 174.600 0.213 0.000 1.092 96 S CA -0.559 57.750 58.200 0.182 0.000 0.980 96 S CB 1.956 65.225 63.200 0.115 0.000 1.048 96 S HN 0.491 nan 8.310 nan 0.000 0.483 97 L N 2.829 124.187 121.223 0.224 0.000 2.296 97 L HA 0.673 5.013 4.340 -0.000 0.000 0.286 97 L C -0.617 176.424 176.870 0.284 0.000 1.023 97 L CA 0.242 55.218 54.840 0.228 0.000 0.812 97 L CB 1.265 43.404 42.059 0.135 0.000 1.223 97 L HN 0.556 nan 8.230 nan 0.000 0.421 98 S N 3.961 119.797 115.700 0.227 0.000 2.449 98 S HA 0.841 5.311 4.470 -0.000 0.000 0.310 98 S C -0.908 173.766 174.600 0.123 0.000 1.096 98 S CA -0.558 57.721 58.200 0.132 0.000 1.095 98 S CB 1.600 64.878 63.200 0.130 0.000 1.007 98 S HN 0.452 nan 8.310 nan 0.000 0.474 99 V N 3.236 123.203 119.914 0.089 0.000 2.841 99 V HA 0.474 4.594 4.120 -0.000 0.000 0.310 99 V C -0.191 175.974 176.094 0.118 0.000 1.090 99 V CA -1.064 61.325 62.300 0.149 0.000 0.930 99 V CB 2.071 34.002 31.823 0.180 0.000 1.014 99 V HN 0.786 nan 8.190 nan 0.000 0.425 100 K N 2.952 123.439 120.400 0.146 0.000 2.249 100 K HA 0.547 4.867 4.320 -0.000 0.000 0.280 100 K C -1.851 174.919 176.600 0.283 0.000 1.033 100 K CA -0.221 56.156 56.287 0.150 0.000 0.946 100 K CB 0.737 33.306 32.500 0.115 0.000 1.005 100 K HN 0.536 nan 8.250 nan 0.000 0.469 101 F N 4.014 123.985 119.950 0.036 0.000 2.991 101 F HA 0.313 4.840 4.527 -0.000 0.000 0.355 101 F C 0.115 175.930 175.800 0.024 0.000 1.262 101 F CA 0.637 58.662 58.000 0.041 0.000 1.127 101 F CB 1.065 40.102 39.000 0.060 0.000 1.447 101 F HN 0.908 nan 8.300 nan 0.000 0.584 102 G N 5.239 113.807 108.800 -0.386 0.000 2.550 102 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.277 102 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.277 102 G C 0.540 175.368 174.900 -0.121 0.000 1.190 102 G CA 0.282 45.198 45.100 -0.306 0.000 0.971 102 G HN 0.642 nan 8.290 nan 0.000 0.559 103 N N 2.491 121.142 118.700 -0.082 0.000 2.383 103 N HA 0.143 4.883 4.740 -0.000 0.000 0.192 103 N C -0.186 175.319 175.510 -0.008 0.000 1.141 103 N CA 1.091 54.119 53.050 -0.038 0.000 0.851 103 N CB 0.124 38.592 38.487 -0.033 0.000 0.976 103 N HN 0.537 nan 8.380 nan 0.000 0.465 104 D N -0.347 120.059 120.400 0.010 0.000 2.525 104 D HA 0.423 5.063 4.640 -0.000 0.000 0.249 104 D C -0.249 176.075 176.300 0.039 0.000 1.072 104 D CA -0.522 53.497 54.000 0.031 0.000 1.067 104 D CB 2.134 42.965 40.800 0.050 0.000 1.282 104 D HN -0.349 nan 8.370 nan 0.000 0.587 105 V N 0.881 120.796 119.914 0.002 0.000 2.525 105 V HA 0.263 4.383 4.120 -0.000 0.000 0.299 105 V C -0.496 175.468 176.094 -0.216 0.000 1.034 105 V CA -0.681 61.577 62.300 -0.070 0.000 0.863 105 V CB 1.708 33.480 31.823 -0.084 0.000 0.999 105 V HN 0.326 nan 8.190 nan 0.000 0.423 106 Q N 3.525 123.208 119.800 -0.195 0.000 2.226 106 Q HA 0.577 4.917 4.340 -0.000 0.000 0.256 106 Q C -1.091 174.637 176.000 -0.454 0.000 0.962 106 Q CA -0.715 54.928 55.803 -0.267 0.000 0.887 106 Q CB 1.771 30.466 28.738 -0.072 0.000 1.282 106 Q HN 0.695 nan 8.270 nan 0.000 0.449 107 H N 1.438 120.431 119.070 -0.127 0.000 2.538 107 H HA 0.418 4.974 4.556 -0.000 0.000 0.353 107 H C -1.184 173.998 175.328 -0.244 0.000 1.109 107 H CA -0.386 55.633 56.048 -0.049 0.000 1.192 107 H CB 0.903 30.634 29.762 -0.051 0.000 1.555 107 H HN 0.455 nan 8.280 nan 0.000 0.518 108 F N 1.094 121.073 119.950 0.049 0.000 2.540 108 F HA 0.270 4.797 4.527 0.000 0.000 0.317 108 F C 0.539 176.305 175.800 -0.056 0.000 1.104 108 F CA -0.886 57.078 58.000 -0.059 0.000 0.913 108 F CB 1.998 40.930 39.000 -0.113 0.000 1.170 108 F HN 0.253 nan 8.300 nan 0.000 0.450 109 K N 2.509 122.932 120.400 0.040 0.000 2.234 109 K HA 0.514 4.834 4.320 -0.000 0.000 0.282 109 K C -1.038 175.543 176.600 -0.031 0.000 1.039 109 K CA -0.399 55.888 56.287 -0.000 0.000 0.928 109 K CB 0.972 33.434 32.500 -0.064 0.000 1.039 109 K HN 0.522 nan 8.250 nan 0.000 0.470 110 V N 6.829 126.762 119.914 0.031 0.000 2.405 110 V HA 0.111 4.231 4.120 -0.000 0.000 0.264 110 V C 0.464 176.503 176.094 -0.091 0.000 1.048 110 V CA -0.367 61.941 62.300 0.014 0.000 0.966 110 V CB 0.189 32.124 31.823 0.187 0.000 1.015 110 V HN 0.689 nan 8.190 nan 0.000 0.477 111 L N 6.285 127.289 121.223 -0.365 0.000 2.456 111 L HA 0.668 5.008 4.340 -0.000 0.000 0.257 111 L C 0.353 176.749 176.870 -0.790 0.000 1.162 111 L CA -0.662 53.788 54.840 -0.650 0.000 0.808 111 L CB 0.621 42.073 42.059 -1.011 0.000 1.136 111 L HN 0.528 nan 8.230 nan 0.000 0.466 112 R N 0.406 120.572 120.500 -0.556 0.000 2.799 112 R HA 0.497 4.837 4.340 -0.000 0.000 0.270 112 R C -1.576 174.801 176.300 0.128 0.000 1.010 112 R CA -0.931 55.045 56.100 -0.208 0.000 0.916 112 R CB 1.747 31.957 30.300 -0.150 0.000 1.228 112 R HN 0.714 nan 8.270 nan 0.000 0.469 113 D N -1.824 118.723 120.400 0.245 0.000 2.533 113 D HA 0.301 4.941 4.640 -0.000 0.000 0.247 113 D C 1.034 177.375 176.300 0.069 0.000 1.056 113 D CA -0.651 53.470 54.000 0.201 0.000 1.054 113 D CB 0.260 41.174 40.800 0.189 0.000 1.400 113 D HN 0.430 nan 8.370 nan 0.000 0.533 114 G N -0.627 108.199 108.800 0.043 0.000 2.485 114 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.221 114 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.221 114 G C 1.181 176.084 174.900 0.006 0.000 1.115 114 G CA 1.000 46.110 45.100 0.017 0.000 0.751 114 G HN 0.681 nan 8.290 nan 0.000 0.567 115 A N -0.470 122.354 122.820 0.007 0.000 2.238 115 A HA 0.471 4.791 4.320 -0.000 0.000 0.208 115 A C 2.011 179.583 177.584 -0.020 0.000 1.177 115 A CA 1.234 53.270 52.037 -0.003 0.000 0.804 115 A CB -0.390 18.609 19.000 -0.002 0.000 0.823 115 A HN 1.589 nan 8.150 nan 0.000 0.482 116 G N -0.621 108.153 108.800 -0.044 0.000 2.141 116 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.242 116 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.242 116 G C 0.146 174.899 174.900 -0.246 0.000 0.982 116 G CA 0.280 45.301 45.100 -0.133 0.000 0.662 116 G HN 0.404 nan 8.290 nan 0.000 0.527 117 K N -0.404 119.942 120.400 -0.089 0.000 2.219 117 K HA 0.467 4.787 4.320 -0.000 0.000 0.258 117 K C -0.290 176.281 176.600 -0.049 0.000 1.008 117 K CA -0.062 56.225 56.287 0.000 0.000 0.928 117 K CB 0.525 33.108 32.500 0.139 0.000 0.983 117 K HN 0.258 nan 8.250 nan 0.000 0.484 118 Y N 1.268 121.703 120.300 0.224 0.000 2.364 118 Y HA 0.423 4.973 4.550 -0.000 0.000 0.340 118 Y C -0.148 175.902 175.900 0.251 0.000 0.975 118 Y CA -0.822 57.352 58.100 0.122 0.000 1.089 118 Y CB 1.101 39.583 38.460 0.037 0.000 1.192 118 Y HN 0.468 nan 8.280 nan 0.000 0.454 119 F N -0.462 119.567 119.950 0.131 0.000 2.703 119 F HA 0.523 5.050 4.527 -0.000 0.000 0.308 119 F C -1.134 174.670 175.800 0.007 0.000 1.126 119 F CA -1.346 56.691 58.000 0.062 0.000 0.959 119 F CB 0.773 39.804 39.000 0.051 0.000 1.297 119 F HN 0.288 nan 8.300 nan 0.000 0.441 120 L N -0.534 120.747 121.223 0.097 0.000 2.357 120 L HA 0.286 4.626 4.340 -0.000 0.000 0.211 120 L C -0.674 176.017 176.870 -0.298 0.000 1.075 120 L CA 0.587 55.316 54.840 -0.185 0.000 0.830 120 L CB 0.226 42.156 42.059 -0.215 0.000 0.996 120 L HN 0.616 nan 8.230 nan 0.000 0.467 121 W N -1.751 119.695 121.300 0.242 0.000 3.031 121 W HA 0.529 5.189 4.660 -0.000 0.000 0.337 121 W C -1.119 175.524 176.519 0.207 0.000 1.187 121 W CA -0.547 56.918 57.345 0.201 0.000 1.166 121 W CB 1.700 31.221 29.460 0.103 0.000 1.437 121 W HN -0.574 nan 8.180 nan 0.000 0.551 122 V N 3.191 123.333 119.914 0.380 0.000 2.305 122 V HA 0.313 4.433 4.120 -0.000 0.000 0.275 122 V C -0.715 175.383 176.094 0.006 0.000 1.020 122 V CA -0.855 61.516 62.300 0.119 0.000 0.811 122 V CB 0.927 32.809 31.823 0.099 0.000 1.031 122 V HN 0.353 nan 8.190 nan 0.000 0.439 123 V N 6.189 126.035 119.914 -0.112 0.000 2.333 123 V HA 0.531 4.651 4.120 -0.000 0.000 0.274 123 V C 0.136 175.858 176.094 -0.620 0.000 1.028 123 V CA -0.446 61.625 62.300 -0.382 0.000 0.851 123 V CB 0.948 32.533 31.823 -0.396 0.000 1.000 123 V HN 0.796 nan 8.190 nan 0.000 0.456 124 K N 3.771 123.675 120.400 -0.827 0.000 2.495 124 K HA 0.797 5.117 4.320 -0.000 0.000 0.268 124 K C -1.605 174.287 176.600 -1.180 0.000 1.008 124 K CA -0.715 55.072 56.287 -0.833 0.000 0.882 124 K CB 2.678 34.972 32.500 -0.344 0.000 1.443 124 K HN 0.370 nan 8.250 nan 0.000 0.447 125 F N -0.101 119.795 119.950 -0.090 0.000 2.620 125 F HA 0.360 4.887 4.527 -0.000 0.000 0.320 125 F C 1.087 176.867 175.800 -0.034 0.000 1.069 125 F CA -0.979 56.980 58.000 -0.069 0.000 0.953 125 F CB 1.146 40.103 39.000 -0.071 0.000 1.322 125 F HN 0.395 nan 8.300 nan 0.000 0.479 126 N N -0.184 118.615 118.700 0.164 0.000 2.415 126 N HA 0.014 4.754 4.740 -0.000 0.000 0.176 126 N C 0.034 175.596 175.510 0.087 0.000 1.042 126 N CA 0.557 53.661 53.050 0.089 0.000 0.902 126 N CB 0.285 38.810 38.487 0.063 0.000 0.986 126 N HN 0.586 nan 8.380 nan 0.000 0.447 127 S N -1.216 114.549 115.700 0.109 0.000 2.661 127 S HA 0.477 4.947 4.470 -0.000 0.000 0.285 127 S C 0.817 175.452 174.600 0.057 0.000 1.138 127 S CA -0.793 57.447 58.200 0.067 0.000 0.855 127 S CB 1.236 64.462 63.200 0.042 0.000 1.136 127 S HN -0.069 nan 8.310 nan 0.000 0.484 128 L N 1.244 122.486 121.223 0.031 0.000 2.109 128 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 128 L C 2.734 179.591 176.870 -0.023 0.000 1.086 128 L CA 1.225 56.073 54.840 0.014 0.000 0.760 128 L CB -0.559 41.509 42.059 0.014 0.000 0.910 128 L HN 0.866 nan 8.230 nan 0.000 0.437 129 N N 0.077 118.766 118.700 -0.019 0.000 2.223 129 N HA -0.208 4.532 4.740 -0.000 0.000 0.185 129 N C 1.660 177.124 175.510 -0.077 0.000 1.016 129 N CA 1.018 54.048 53.050 -0.034 0.000 0.863 129 N CB 0.193 38.671 38.487 -0.015 0.000 0.983 129 N HN 0.425 nan 8.380 nan 0.000 0.429 130 E N 0.856 121.005 120.200 -0.085 0.000 2.072 130 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 130 E C 2.139 178.410 176.600 -0.548 0.000 0.985 130 E CA 0.564 56.867 56.400 -0.162 0.000 0.801 130 E CB -0.055 29.652 29.700 0.012 0.000 0.750 130 E HN 0.372 nan 8.360 nan 0.000 0.452 131 L N 0.842 121.716 121.223 -0.581 0.000 2.046 131 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 131 L C 2.275 178.954 176.870 -0.319 0.000 1.077 131 L CA 0.932 55.288 54.840 -0.807 0.000 0.747 131 L CB -0.073 41.883 42.059 -0.170 0.000 0.896 131 L HN -0.006 nan 8.230 nan 0.000 0.432 132 V N 0.317 120.144 119.914 -0.146 0.000 2.287 132 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 132 V C 2.226 178.292 176.094 -0.046 0.000 1.053 132 V CA 2.179 64.455 62.300 -0.040 0.000 1.027 132 V CB -0.732 31.073 31.823 -0.029 0.000 0.646 132 V HN 0.519 nan 8.190 nan 0.000 0.447 133 D N -1.185 119.157 120.400 -0.095 0.000 2.117 133 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 133 D C 1.939 178.196 176.300 -0.071 0.000 0.987 133 D CA 1.597 55.557 54.000 -0.067 0.000 0.829 133 D CB -0.294 40.471 40.800 -0.058 0.000 0.961 133 D HN 0.575 nan 8.370 nan 0.000 0.460 134 Y N 1.583 121.691 120.300 -0.321 0.000 2.097 134 Y HA -0.243 4.307 4.550 -0.000 0.000 0.282 134 Y C 2.074 177.824 175.900 -0.250 0.000 1.152 134 Y CA 1.735 59.632 58.100 -0.338 0.000 1.136 134 Y CB -0.411 37.663 38.460 -0.642 0.000 0.975 134 Y HN 0.130 nan 8.280 nan 0.000 0.498 135 H N 0.440 119.480 119.070 -0.051 0.000 2.562 135 H HA 0.090 4.646 4.556 0.000 0.000 0.274 135 H C 1.805 177.133 175.328 -0.000 0.000 1.038 135 H CA 0.623 56.633 56.048 -0.063 0.000 1.161 135 H CB 0.006 29.773 29.762 0.009 0.000 1.318 135 H HN 0.477 nan 8.280 nan 0.000 0.617 136 R N -0.060 120.476 120.500 0.060 0.000 2.161 136 R HA -0.024 4.316 4.340 -0.000 0.000 0.213 136 R C 1.768 178.128 176.300 0.101 0.000 1.055 136 R CA 1.218 57.367 56.100 0.081 0.000 0.996 136 R CB 0.427 30.732 30.300 0.009 0.000 0.901 136 R HN 0.203 nan 8.270 nan 0.000 0.456 137 S N -1.883 113.832 115.700 0.025 0.000 2.578 137 S HA 0.163 4.633 4.470 -0.000 0.000 0.228 137 S C 0.367 175.045 174.600 0.130 0.000 1.022 137 S CA -0.474 57.710 58.200 -0.027 0.000 0.967 137 S CB 1.021 64.137 63.200 -0.140 0.000 0.914 137 S HN -0.127 nan 8.310 nan 0.000 0.515 138 T N 2.271 116.829 114.554 0.006 0.000 2.812 138 T HA 0.530 4.880 4.350 -0.000 0.000 0.282 138 T C -0.396 174.317 174.700 0.022 0.000 0.990 138 T CA -0.358 61.691 62.100 -0.084 0.000 0.960 138 T CB 1.738 70.187 68.868 -0.699 0.000 0.948 138 T HN 0.235 nan 8.240 nan 0.000 0.438 139 S N 1.497 117.083 115.700 -0.190 0.000 2.558 139 S HA 0.042 4.512 4.470 -0.000 0.000 0.291 139 S C 1.592 176.152 174.600 -0.066 0.000 1.306 139 S CA -0.408 57.551 58.200 -0.401 0.000 1.056 139 S CB 0.165 63.092 63.200 -0.454 0.000 0.836 139 S HN 0.630 nan 8.310 nan 0.000 0.504 140 V N 2.395 122.171 119.914 -0.231 0.000 3.541 140 V HA 0.301 4.421 4.120 -0.000 0.000 0.267 140 V C 0.817 176.780 176.094 -0.218 0.000 1.213 140 V CA 0.464 62.523 62.300 -0.403 0.000 1.149 140 V CB -0.417 31.131 31.823 -0.459 0.000 0.822 140 V HN 0.623 nan 8.190 nan 0.000 0.462 141 S N -0.171 115.426 115.700 -0.172 0.000 2.537 141 S HA 0.532 5.002 4.470 -0.000 0.000 0.301 141 S C 0.776 175.326 174.600 -0.083 0.000 1.092 141 S CA -0.737 57.392 58.200 -0.119 0.000 1.048 141 S CB 1.987 65.112 63.200 -0.126 0.000 1.053 141 S HN 0.406 nan 8.310 nan 0.000 0.501 142 R N 1.981 122.450 120.500 -0.052 0.000 2.173 142 R HA 0.159 4.499 4.340 -0.000 0.000 0.208 142 R C 0.666 176.945 176.300 -0.035 0.000 1.035 142 R CA 0.567 56.648 56.100 -0.031 0.000 1.004 142 R CB -0.090 30.201 30.300 -0.015 0.000 0.917 142 R HN 0.562 nan 8.270 nan 0.000 0.462 143 N N 0.327 119.003 118.700 -0.040 0.000 2.299 143 N HA 0.040 4.780 4.740 -0.000 0.000 0.187 143 N C -0.078 175.406 175.510 -0.042 0.000 1.099 143 N CA 0.481 53.511 53.050 -0.034 0.000 0.867 143 N CB 0.709 39.179 38.487 -0.027 0.000 0.974 143 N HN 0.256 nan 8.380 nan 0.000 0.477 144 Q N -0.369 119.392 119.800 -0.065 0.000 2.484 144 Q HA 0.365 4.705 4.340 -0.000 0.000 0.285 144 Q C -0.883 175.038 176.000 -0.132 0.000 1.097 144 Q CA -0.745 55.012 55.803 -0.077 0.000 0.802 144 Q CB 1.758 30.452 28.738 -0.072 0.000 1.444 144 Q HN -0.115 nan 8.270 nan 0.000 0.429 145 Q N 1.694 121.413 119.800 -0.135 0.000 2.569 145 Q HA 0.431 4.771 4.340 -0.000 0.000 0.226 145 Q C -0.971 174.802 176.000 -0.378 0.000 1.136 145 Q CA 0.079 55.726 55.803 -0.261 0.000 0.947 145 Q CB 0.288 29.008 28.738 -0.031 0.000 1.218 145 Q HN 0.486 nan 8.270 nan 0.000 0.547 146 I N 2.199 122.444 120.570 -0.542 0.000 2.406 146 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 146 I C -0.589 175.168 176.117 -0.601 0.000 0.999 146 I CA -0.750 60.315 61.300 -0.393 0.000 1.124 146 I CB 0.955 38.827 38.000 -0.213 0.000 1.289 146 I HN 0.195 nan 8.210 nan 0.000 0.441 147 F N 5.787 125.726 119.950 -0.020 0.000 2.467 147 F HA 0.465 4.992 4.527 0.000 0.000 0.336 147 F C 0.142 175.931 175.800 -0.017 0.000 1.123 147 F CA -0.745 57.244 58.000 -0.018 0.000 0.964 147 F CB 1.319 40.302 39.000 -0.028 0.000 1.136 147 F HN 0.163 nan 8.300 nan 0.000 0.447 148 L N 5.111 126.419 121.223 0.142 0.000 2.499 148 L HA 0.337 4.677 4.340 -0.000 0.000 0.273 148 L C 0.118 177.033 176.870 0.076 0.000 1.195 148 L CA 0.118 55.005 54.840 0.079 0.000 0.882 148 L CB 0.229 42.325 42.059 0.062 0.000 1.133 148 L HN 0.720 nan 8.230 nan 0.000 0.483 149 R N 1.206 121.734 120.500 0.047 0.000 2.584 149 R HA 0.377 4.717 4.340 -0.000 0.000 0.276 149 R C -1.459 174.851 176.300 0.016 0.000 1.046 149 R CA -1.019 55.100 56.100 0.031 0.000 0.906 149 R CB 1.407 31.726 30.300 0.033 0.000 1.215 149 R HN 0.375 nan 8.270 nan 0.000 0.449 150 D N 3.124 123.529 120.400 0.009 0.000 2.548 150 D HA -0.000 4.640 4.640 -0.000 0.000 0.231 150 D C 0.504 176.806 176.300 0.003 0.000 1.142 150 D CA 0.620 54.623 54.000 0.004 0.000 0.866 150 D CB 0.920 41.721 40.800 0.001 0.000 1.190 150 D HN 0.393 nan 8.370 nan 0.000 0.469 151 I N 1.940 122.511 120.570 0.002 0.000 2.618 151 I HA -0.057 4.112 4.170 -0.000 0.000 0.284 151 I C 1.395 177.512 176.117 -0.000 0.000 1.146 151 I CA 0.273 61.573 61.300 0.001 0.000 1.425 151 I CB 0.311 38.310 38.000 -0.001 0.000 1.383 151 I HN 0.379 nan 8.210 nan 0.000 0.562 152 E N 0.000 120.200 120.200 -0.000 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 152 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 152 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440