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 2qqd_1_B DATA FIRST_RESID 54 DATA SEQUENCE IMPPEAEIVP LPKLPMGALV PTAYGYIISD VPGETISAAI SVAIPKDKSL DATA SEQUENCE CGLIMEYEGK CSKKEAEKTV REMAKIGFEM RGWELDRIES IAVEHTVEKL DATA SEQUENCE GCAFAAAALW YK 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 54 I HA 0.000 nan 4.170 nan 0.000 0.288 54 I C 0.000 176.162 176.117 0.075 0.000 1.063 54 I CA 0.000 61.348 61.300 0.081 0.000 1.566 54 I CB 0.000 38.048 38.000 0.081 0.000 1.214 55 M N 7.191 126.847 119.600 0.093 0.000 2.129 55 M HA 0.493 4.983 4.480 0.018 0.000 0.348 55 M C -2.466 173.876 176.300 0.070 0.000 1.116 55 M CA -1.294 54.049 55.300 0.070 0.000 1.022 55 M CB 1.734 34.380 32.600 0.076 0.000 1.599 55 M HN 0.144 nan 8.290 nan 0.000 0.449 56 P HA 0.159 nan 4.420 nan 0.000 0.267 56 P C -2.602 174.716 177.300 0.029 0.000 1.200 56 P CA -0.499 62.619 63.100 0.030 0.000 0.772 56 P CB -0.302 31.401 31.700 0.005 0.000 0.855 57 P HA -0.040 nan 4.420 nan 0.000 0.269 57 P C 0.388 177.690 177.300 0.003 0.000 1.217 57 P CA 0.378 63.481 63.100 0.005 0.000 0.783 57 P CB -0.064 31.623 31.700 -0.022 0.000 0.898 58 E N -1.198 119.003 120.200 0.001 0.000 3.547 58 E HA -0.301 4.060 4.350 0.018 0.000 0.300 58 E C -0.354 176.249 176.600 0.004 0.000 0.857 58 E CA 0.698 57.098 56.400 0.001 0.000 1.039 58 E CB -2.001 27.696 29.700 -0.004 0.000 1.524 58 E HN 0.443 nan 8.360 nan 0.000 0.457 59 A N 0.747 123.571 122.820 0.007 0.000 2.366 59 A HA 0.423 4.753 4.320 0.018 0.000 0.249 59 A C 0.133 177.722 177.584 0.009 0.000 1.084 59 A CA 0.531 52.569 52.037 0.001 0.000 0.794 59 A CB 0.693 19.692 19.000 -0.002 0.000 1.034 59 A HN 0.412 nan 8.150 nan 0.000 0.491 60 E N 0.796 121.001 120.200 0.009 0.000 2.222 60 E HA 0.439 4.800 4.350 0.018 0.000 0.267 60 E C -1.109 175.503 176.600 0.019 0.000 0.884 60 E CA -0.776 55.633 56.400 0.015 0.000 0.764 60 E CB 0.935 30.645 29.700 0.016 0.000 1.169 60 E HN 0.501 nan 8.360 nan 0.000 0.413 61 I N 5.533 126.114 120.570 0.018 0.000 2.379 61 I HA 0.115 4.296 4.170 0.018 0.000 0.290 61 I C 0.324 176.454 176.117 0.022 0.000 1.063 61 I CA -0.009 61.302 61.300 0.019 0.000 1.351 61 I CB -0.079 37.929 38.000 0.013 0.000 1.410 61 I HN 0.334 nan 8.210 nan 0.000 0.505 62 V N 6.194 126.125 119.914 0.029 0.000 3.141 62 V HA 0.746 4.877 4.120 0.018 0.000 0.312 62 V C -2.466 173.647 176.094 0.032 0.000 1.157 62 V CA -1.630 60.690 62.300 0.032 0.000 1.041 62 V CB 1.490 33.339 31.823 0.043 0.000 1.071 62 V HN 0.618 nan 8.190 nan 0.000 0.441 63 P HA 0.307 nan 4.420 nan 0.000 0.274 63 P C -0.422 176.897 177.300 0.031 0.000 1.231 63 P CA -0.401 62.714 63.100 0.026 0.000 0.790 63 P CB 0.976 32.689 31.700 0.022 0.000 0.951 64 L N 4.779 126.015 121.223 0.023 0.000 2.700 64 L HA 0.034 4.385 4.340 0.018 0.000 0.276 64 L C -1.584 175.297 176.870 0.019 0.000 1.200 64 L CA -0.334 54.515 54.840 0.016 0.000 0.951 64 L CB -0.787 41.272 42.059 -0.001 0.000 1.226 64 L HN 0.385 nan 8.230 nan 0.000 0.489 65 P HA 0.251 nan 4.420 nan 0.000 0.279 65 P C -1.204 176.105 177.300 0.015 0.000 1.282 65 P CA -0.630 62.503 63.100 0.056 0.000 0.788 65 P CB 0.403 32.188 31.700 0.140 0.000 1.139 66 K N 1.266 121.687 120.400 0.035 0.000 2.278 66 K HA 0.277 4.607 4.320 0.018 0.000 0.289 66 K C 0.221 176.823 176.600 0.003 0.000 1.080 66 K CA -0.170 56.124 56.287 0.012 0.000 0.934 66 K CB -1.403 31.114 32.500 0.030 0.000 1.093 66 K HN 0.370 nan 8.250 nan 0.000 0.459 67 L N 3.336 124.507 121.223 -0.087 0.000 2.350 67 L HA 0.343 4.694 4.340 0.018 0.000 0.275 67 L C -1.804 175.012 176.870 -0.089 0.000 1.099 67 L CA -2.040 52.689 54.840 -0.186 0.000 0.808 67 L CB 1.274 43.098 42.059 -0.392 0.000 1.149 67 L HN 0.526 nan 8.230 nan 0.000 0.442 68 P HA 0.093 nan 4.420 nan 0.000 0.268 68 P C -0.417 176.865 177.300 -0.031 0.000 1.204 68 P CA -0.202 62.913 63.100 0.025 0.000 0.768 68 P CB 0.382 32.152 31.700 0.117 0.000 0.842 69 M N 2.184 121.772 119.600 -0.019 0.000 2.284 69 M HA 0.098 4.588 4.480 0.018 0.000 0.351 69 M C 1.520 177.805 176.300 -0.025 0.000 1.443 69 M CA 1.032 56.313 55.300 -0.032 0.000 1.031 69 M CB -0.901 31.687 32.600 -0.020 0.000 1.893 69 M HN 0.860 nan 8.290 nan 0.000 0.456 70 G N 2.470 111.245 108.800 -0.042 0.000 2.159 70 G HA2 -0.182 3.788 3.960 0.018 0.000 0.256 70 G HA3 -0.182 3.788 3.960 0.018 0.000 0.256 70 G C 0.359 175.251 174.900 -0.013 0.000 0.977 70 G CA 0.233 45.317 45.100 -0.027 0.000 0.652 70 G HN 1.111 nan 8.290 nan 0.000 0.531 71 A N -0.048 122.750 122.820 -0.037 0.000 2.466 71 A HA 0.604 4.935 4.320 0.018 0.000 0.238 71 A C 0.774 178.355 177.584 -0.005 0.000 1.074 71 A CA 0.182 52.219 52.037 0.000 0.000 0.774 71 A CB 0.259 19.185 19.000 -0.123 0.000 1.015 71 A HN 0.920 nan 8.150 nan 0.000 0.498 72 L N 2.945 124.236 121.223 0.113 0.000 2.302 72 L HA 0.264 4.615 4.340 0.018 0.000 0.285 72 L C -0.766 176.225 176.870 0.202 0.000 1.090 72 L CA -0.472 54.443 54.840 0.125 0.000 0.866 72 L CB 0.476 42.621 42.059 0.144 0.000 1.244 72 L HN 0.384 nan 8.230 nan 0.000 0.435 73 V N 4.694 124.660 119.914 0.086 0.000 2.350 73 V HA 0.267 4.397 4.120 0.018 0.000 0.276 73 V C -1.941 174.261 176.094 0.180 0.000 1.028 73 V CA -1.705 60.666 62.300 0.118 0.000 0.860 73 V CB 1.133 32.879 31.823 -0.129 0.000 0.990 73 V HN 0.573 nan 8.190 nan 0.000 0.453 74 P HA 0.313 nan 4.420 nan 0.000 0.266 74 P C -0.407 176.991 177.300 0.163 0.000 1.215 74 P CA 0.287 63.499 63.100 0.187 0.000 0.763 74 P CB 0.364 32.174 31.700 0.183 0.000 0.806 75 T N 1.802 116.457 114.554 0.167 0.000 2.952 75 T HA 0.643 5.004 4.350 0.018 0.000 0.305 75 T C -0.816 173.987 174.700 0.170 0.000 1.064 75 T CA -0.526 61.691 62.100 0.195 0.000 1.008 75 T CB 1.816 70.858 68.868 0.290 0.000 1.078 75 T HN 0.275 nan 8.240 nan 0.000 0.459 76 A N 3.024 125.914 122.820 0.117 0.000 2.276 76 A HA 0.847 5.177 4.320 0.018 0.000 0.316 76 A C -0.980 176.659 177.584 0.092 0.000 1.229 76 A CA -0.563 51.490 52.037 0.027 0.000 0.851 76 A CB 0.029 19.038 19.000 0.015 0.000 1.165 76 A HN 0.885 nan 8.150 nan 0.000 0.513 77 Y N -0.167 120.141 120.300 0.013 0.000 2.655 77 Y HA 0.838 5.400 4.550 0.021 0.000 0.336 77 Y C -0.091 175.814 175.900 0.009 0.000 1.154 77 Y CA -1.105 56.955 58.100 -0.067 0.000 1.055 77 Y CB 0.826 39.243 38.460 -0.071 0.000 1.295 77 Y HN 0.918 nan 8.280 nan 0.000 0.465 78 G N 0.356 109.301 108.800 0.241 0.000 2.667 78 G HA2 0.603 4.573 3.960 0.018 0.000 0.298 78 G HA3 0.603 4.573 3.960 0.018 0.000 0.298 78 G C -2.320 172.774 174.900 0.324 0.000 1.377 78 G CA -0.931 44.290 45.100 0.202 0.000 0.964 78 G HN 1.203 nan 8.290 nan 0.000 0.493 79 Y N -0.222 120.182 120.300 0.172 0.000 2.609 79 Y HA 0.824 5.382 4.550 0.012 0.000 0.336 79 Y C -1.504 174.441 175.900 0.075 0.000 1.129 79 Y CA -1.683 56.522 58.100 0.175 0.000 1.040 79 Y CB 1.955 40.602 38.460 0.312 0.000 1.310 79 Y HN 0.681 nan 8.280 nan 0.000 0.460 80 I N 3.314 123.931 120.570 0.078 0.000 2.656 80 I HA 0.620 4.800 4.170 0.018 0.000 0.292 80 I C -1.949 174.227 176.117 0.099 0.000 1.144 80 I CA -1.025 60.253 61.300 -0.038 0.000 1.038 80 I CB 1.720 39.679 38.000 -0.069 0.000 1.244 80 I HN 0.765 nan 8.210 nan 0.000 0.420 81 I N 6.042 126.662 120.570 0.084 0.000 2.474 81 I HA 0.478 4.659 4.170 0.018 0.000 0.294 81 I C -0.462 175.688 176.117 0.056 0.000 1.005 81 I CA -0.436 60.922 61.300 0.096 0.000 1.113 81 I CB 2.081 40.159 38.000 0.129 0.000 1.289 81 I HN 0.506 nan 8.210 nan 0.000 0.436 82 S N 2.844 118.581 115.700 0.061 0.000 2.540 82 S HA 0.387 4.868 4.470 0.018 0.000 0.275 82 S C -0.655 173.978 174.600 0.055 0.000 1.123 82 S CA -0.676 57.554 58.200 0.051 0.000 0.907 82 S CB 1.372 64.604 63.200 0.053 0.000 1.081 82 S HN 0.732 nan 8.310 nan 0.000 0.476 83 D N 2.173 122.597 120.400 0.040 0.000 2.440 83 D HA 0.145 4.796 4.640 0.018 0.000 0.216 83 D C -0.028 176.290 176.300 0.029 0.000 1.150 83 D CA -0.067 53.955 54.000 0.036 0.000 0.832 83 D CB 0.021 40.837 40.800 0.027 0.000 0.992 83 D HN 0.245 nan 8.370 nan 0.000 0.502 84 V N 2.292 122.223 119.914 0.028 0.000 2.387 84 V HA 0.236 4.367 4.120 0.018 0.000 0.260 84 V C -2.072 174.032 176.094 0.018 0.000 1.054 84 V CA -1.358 60.954 62.300 0.020 0.000 0.967 84 V CB 0.571 32.404 31.823 0.016 0.000 1.036 84 V HN -0.016 nan 8.190 nan 0.000 0.481 85 P HA 0.116 nan 4.420 nan 0.000 0.261 85 P C 1.122 178.421 177.300 -0.002 0.000 1.173 85 P CA 1.488 64.591 63.100 0.006 0.000 0.760 85 P CB 0.505 32.208 31.700 0.004 0.000 0.783 86 G N 1.619 110.411 108.800 -0.014 0.000 2.245 86 G HA2 -0.317 3.654 3.960 0.018 0.000 0.264 86 G HA3 -0.317 3.654 3.960 0.018 0.000 0.264 86 G C 0.289 175.178 174.900 -0.018 0.000 0.985 86 G CA 0.229 45.316 45.100 -0.021 0.000 0.625 86 G HN 0.651 nan 8.290 nan 0.000 0.536 87 E N 1.000 121.196 120.200 -0.006 0.000 2.373 87 E HA 0.458 4.818 4.350 0.018 0.000 0.267 87 E C -0.259 176.343 176.600 0.002 0.000 1.032 87 E CA 0.108 56.510 56.400 0.003 0.000 0.889 87 E CB 0.365 30.075 29.700 0.015 0.000 0.984 87 E HN 0.104 nan 8.360 nan 0.000 0.425 88 T N 5.581 120.139 114.554 0.007 0.000 2.749 88 T HA 0.399 4.760 4.350 0.018 0.000 0.287 88 T C -0.113 174.610 174.700 0.039 0.000 0.970 88 T CA -0.496 61.612 62.100 0.014 0.000 0.980 88 T CB 0.058 68.931 68.868 0.009 0.000 0.924 88 T HN 0.431 nan 8.240 nan 0.000 0.456 89 I N 0.078 120.689 120.570 0.069 0.000 2.569 89 I HA 0.873 5.053 4.170 0.018 0.000 0.296 89 I C -0.414 175.752 176.117 0.082 0.000 1.028 89 I CA -0.699 60.642 61.300 0.069 0.000 1.082 89 I CB 2.321 40.369 38.000 0.080 0.000 1.264 89 I HN 0.370 nan 8.210 nan 0.000 0.429 90 S N 2.902 118.636 115.700 0.055 0.000 2.599 90 S HA 0.929 5.409 4.470 0.018 0.000 0.287 90 S C -0.736 173.886 174.600 0.036 0.000 1.105 90 S CA -0.697 57.542 58.200 0.065 0.000 0.899 90 S CB 2.006 65.255 63.200 0.080 0.000 1.100 90 S HN 1.003 nan 8.310 nan 0.000 0.482 91 A N 0.859 123.709 122.820 0.050 0.000 2.475 91 A HA 0.972 5.302 4.320 0.018 0.000 0.301 91 A C -0.953 176.655 177.584 0.040 0.000 1.059 91 A CA -0.660 51.393 52.037 0.026 0.000 0.710 91 A CB 1.507 20.526 19.000 0.031 0.000 1.288 91 A HN 1.282 nan 8.150 nan 0.000 0.408 92 A N 1.437 124.288 122.820 0.051 0.000 2.572 92 A HA 0.787 5.117 4.320 0.018 0.000 0.295 92 A C -1.432 176.170 177.584 0.029 0.000 1.072 92 A CA -0.351 51.716 52.037 0.049 0.000 0.691 92 A CB 1.123 20.180 19.000 0.095 0.000 1.291 92 A HN 0.758 nan 8.150 nan 0.000 0.404 93 I N 1.484 122.053 120.570 -0.000 0.000 2.647 93 I HA 0.610 4.791 4.170 0.018 0.000 0.295 93 I C 0.028 176.140 176.117 -0.009 0.000 1.078 93 I CA -0.195 61.099 61.300 -0.009 0.000 1.048 93 I CB 2.145 40.121 38.000 -0.039 0.000 1.239 93 I HN 0.905 nan 8.210 nan 0.000 0.421 94 S N 4.608 120.303 115.700 -0.009 0.000 2.569 94 S HA 0.841 5.322 4.470 0.018 0.000 0.280 94 S C -1.110 173.476 174.600 -0.024 0.000 1.111 94 S CA -0.657 57.530 58.200 -0.023 0.000 0.887 94 S CB 2.417 65.597 63.200 -0.034 0.000 1.095 94 S HN 0.229 nan 8.310 nan 0.000 0.476 95 V N 1.546 121.438 119.914 -0.037 0.000 2.419 95 V HA 0.723 4.853 4.120 0.018 0.000 0.287 95 V C 0.210 176.250 176.094 -0.090 0.000 1.017 95 V CA -0.647 61.634 62.300 -0.032 0.000 0.844 95 V CB 0.960 32.777 31.823 -0.010 0.000 1.011 95 V HN 1.213 nan 8.190 nan 0.000 0.429 96 A N 6.750 129.479 122.820 -0.153 0.000 2.347 96 A HA 0.758 5.089 4.320 0.018 0.000 0.287 96 A C -0.258 177.126 177.584 -0.334 0.000 1.199 96 A CA -0.152 51.629 52.037 -0.425 0.000 0.851 96 A CB -0.035 18.469 19.000 -0.826 0.000 1.118 96 A HN 0.795 nan 8.150 nan 0.000 0.525 97 I N 5.404 125.832 120.570 -0.238 0.000 2.359 97 I HA 0.321 4.501 4.170 0.018 0.000 0.294 97 I C -1.984 174.197 176.117 0.107 0.000 0.987 97 I CA -2.184 59.115 61.300 -0.002 0.000 1.225 97 I CB 2.084 40.084 38.000 -0.000 0.000 1.366 97 I HN 0.487 nan 8.210 nan 0.000 0.466 98 P HA 0.205 nan 4.420 nan 0.000 0.281 98 P C -0.378 177.026 177.300 0.173 0.000 1.249 98 P CA -0.539 62.826 63.100 0.442 0.000 0.810 98 P CB 1.549 33.439 31.700 0.317 0.000 1.008 99 K N 0.071 120.557 120.400 0.144 0.000 2.116 99 K HA -0.041 4.290 4.320 0.018 0.000 0.203 99 K C 0.742 177.348 176.600 0.010 0.000 1.052 99 K CA 0.856 57.181 56.287 0.063 0.000 0.952 99 K CB -0.088 32.449 32.500 0.061 0.000 0.729 99 K HN 0.502 nan 8.250 nan 0.000 0.446 100 D N 1.651 122.033 120.400 -0.031 0.000 2.374 100 D HA -0.004 4.647 4.640 0.018 0.000 0.240 100 D C 0.440 176.675 176.300 -0.108 0.000 1.229 100 D CA 0.092 54.032 54.000 -0.101 0.000 0.895 100 D CB 0.825 41.506 40.800 -0.199 0.000 1.046 100 D HN -0.177 nan 8.370 nan 0.000 0.498 101 K N 1.558 121.918 120.400 -0.067 0.000 2.515 101 K HA -0.070 4.261 4.320 0.018 0.000 0.196 101 K C 1.570 178.122 176.600 -0.080 0.000 1.038 101 K CA 0.327 56.582 56.287 -0.053 0.000 0.967 101 K CB -0.287 32.195 32.500 -0.029 0.000 0.780 101 K HN 0.417 nan 8.250 nan 0.000 0.483 102 S N -0.484 115.142 115.700 -0.122 0.000 2.558 102 S HA 0.111 4.592 4.470 0.018 0.000 0.217 102 S C 0.890 175.372 174.600 -0.196 0.000 0.975 102 S CA -0.334 57.788 58.200 -0.129 0.000 0.912 102 S CB -0.161 62.965 63.200 -0.123 0.000 0.776 102 S HN 0.075 nan 8.310 nan 0.000 0.526 103 L N 1.910 122.955 121.223 -0.296 0.000 2.399 103 L HA 0.483 4.833 4.340 0.018 0.000 0.265 103 L C 1.054 177.796 176.870 -0.213 0.000 1.089 103 L CA -1.325 53.216 54.840 -0.498 0.000 0.802 103 L CB 0.974 42.388 42.059 -1.076 0.000 1.180 103 L HN 0.408 nan 8.230 nan 0.000 0.454 104 C N -0.527 118.726 119.300 -0.078 0.000 2.480 104 C HA 0.805 5.276 4.460 0.018 0.000 0.344 104 C C 0.666 175.836 174.990 0.299 0.000 1.380 104 C CA -0.602 58.495 59.018 0.131 0.000 2.386 104 C CB 0.228 28.078 27.740 0.184 0.000 2.210 104 C HN 0.833 nan 8.230 nan 0.000 0.640 105 G N -0.260 108.704 108.800 0.273 0.000 2.400 105 G HA2 0.575 4.546 3.960 0.018 0.000 0.333 105 G HA3 0.575 4.546 3.960 0.018 0.000 0.333 105 G C -1.434 173.658 174.900 0.320 0.000 1.143 105 G CA -0.525 44.778 45.100 0.339 0.000 0.914 105 G HN 0.964 nan 8.290 nan 0.000 0.480 106 L N 1.853 123.302 121.223 0.376 0.000 2.296 106 L HA 0.642 4.992 4.340 0.018 0.000 0.286 106 L C -0.442 176.496 176.870 0.112 0.000 1.023 106 L CA -0.728 54.261 54.840 0.250 0.000 0.812 106 L CB 1.111 43.376 42.059 0.343 0.000 1.223 106 L HN 0.393 nan 8.230 nan 0.000 0.421 107 I N 6.079 126.695 120.570 0.076 0.000 2.354 107 I HA 0.404 4.585 4.170 0.018 0.000 0.292 107 I C -0.317 175.816 176.117 0.027 0.000 0.989 107 I CA -0.336 60.987 61.300 0.039 0.000 1.188 107 I CB 1.398 39.419 38.000 0.035 0.000 1.342 107 I HN 0.487 nan 8.210 nan 0.000 0.457 108 M N 6.348 125.957 119.600 0.016 0.000 2.465 108 M HA 0.440 4.930 4.480 0.018 0.000 0.316 108 M C -0.593 175.721 176.300 0.024 0.000 1.121 108 M CA -0.636 54.675 55.300 0.018 0.000 0.934 108 M CB 2.294 34.902 32.600 0.013 0.000 1.692 108 M HN 0.518 nan 8.290 nan 0.000 0.444 109 E N 2.273 122.496 120.200 0.037 0.000 2.336 109 E HA 0.616 4.977 4.350 0.018 0.000 0.267 109 E C -2.014 174.660 176.600 0.122 0.000 0.906 109 E CA -0.657 55.773 56.400 0.050 0.000 0.781 109 E CB 3.047 32.754 29.700 0.011 0.000 1.261 109 E HN 0.615 nan 8.360 nan 0.000 0.436 110 Y N 0.405 120.687 120.300 -0.030 0.000 2.552 110 Y HA 0.408 4.968 4.550 0.018 0.000 0.337 110 Y C -1.894 173.992 175.900 -0.023 0.000 1.094 110 Y CA -0.624 57.459 58.100 -0.028 0.000 1.028 110 Y CB 1.925 40.370 38.460 -0.024 0.000 1.321 110 Y HN 0.735 nan 8.280 nan 0.000 0.456 111 E N 2.786 122.476 120.200 -0.850 0.000 2.366 111 E HA 0.877 5.238 4.350 0.018 0.000 0.278 111 E C -0.909 175.227 176.600 -0.775 0.000 0.923 111 E CA -0.691 55.370 56.400 -0.564 0.000 0.761 111 E CB 2.011 31.528 29.700 -0.306 0.000 1.231 111 E HN 0.970 nan 8.360 nan 0.000 0.443 112 G N 0.709 109.285 108.800 -0.374 0.000 2.349 112 G HA2 0.367 4.337 3.960 0.018 0.000 0.294 112 G HA3 0.367 4.337 3.960 0.018 0.000 0.294 112 G C -1.396 173.470 174.900 -0.056 0.000 1.380 112 G CA -1.206 43.759 45.100 -0.226 0.000 0.811 112 G HN 0.362 nan 8.290 nan 0.000 0.519 113 K N 0.566 120.957 120.400 -0.016 0.000 2.187 113 K HA 0.475 4.806 4.320 0.018 0.000 0.242 113 K C -0.118 176.506 176.600 0.039 0.000 1.179 113 K CA -0.197 56.098 56.287 0.013 0.000 1.097 113 K CB -0.353 32.152 32.500 0.009 0.000 1.634 113 K HN 0.743 nan 8.250 nan 0.000 0.335 114 C N -2.024 117.308 119.300 0.054 0.000 3.314 114 C HA 0.568 5.038 4.460 0.018 0.000 0.344 114 C C 0.308 175.335 174.990 0.062 0.000 1.461 114 C CA -1.283 57.775 59.018 0.066 0.000 1.249 114 C CB 0.939 28.741 27.740 0.104 0.000 1.632 114 C HN 0.574 nan 8.230 nan 0.000 0.452 115 S N 0.564 116.296 115.700 0.053 0.000 2.614 115 S HA 0.276 4.756 4.470 0.018 0.000 0.265 115 S C 0.894 175.528 174.600 0.056 0.000 1.303 115 S CA 0.171 58.398 58.200 0.044 0.000 1.000 115 S CB 0.627 63.844 63.200 0.030 0.000 0.935 115 S HN 1.144 nan 8.310 nan 0.000 0.551 116 K N 0.652 121.082 120.400 0.049 0.000 2.211 116 K HA -0.070 4.260 4.320 0.018 0.000 0.203 116 K C 1.300 177.924 176.600 0.041 0.000 1.050 116 K CA 0.959 57.277 56.287 0.053 0.000 0.945 116 K CB -0.276 32.251 32.500 0.045 0.000 0.732 116 K HN 0.440 nan 8.250 nan 0.000 0.451 117 K N 1.371 121.788 120.400 0.028 0.000 2.026 117 K HA -0.068 4.263 4.320 0.018 0.000 0.208 117 K C 2.070 178.675 176.600 0.009 0.000 1.048 117 K CA 1.480 57.776 56.287 0.015 0.000 0.929 117 K CB -0.135 32.370 32.500 0.009 0.000 0.713 117 K HN 0.195 nan 8.250 nan 0.000 0.439 118 E N 0.518 120.729 120.200 0.018 0.000 2.150 118 E HA -0.059 4.301 4.350 0.018 0.000 0.193 118 E C 2.064 178.664 176.600 -0.000 0.000 0.985 118 E CA 1.196 57.599 56.400 0.005 0.000 0.814 118 E CB -0.280 29.435 29.700 0.024 0.000 0.752 118 E HN 0.321 nan 8.360 nan 0.000 0.466 119 A N 1.387 124.251 122.820 0.075 0.000 1.898 119 A HA -0.200 4.130 4.320 0.018 0.000 0.216 119 A C 2.152 179.767 177.584 0.051 0.000 1.181 119 A CA 1.637 53.771 52.037 0.161 0.000 0.620 119 A CB -0.436 18.708 19.000 0.240 0.000 0.819 119 A HN 0.264 nan 8.150 nan 0.000 0.442 120 E N -0.134 120.083 120.200 0.028 0.000 2.106 120 E HA -0.218 4.142 4.350 0.018 0.000 0.192 120 E C 2.069 178.643 176.600 -0.043 0.000 0.984 120 E CA 1.389 57.789 56.400 -0.000 0.000 0.806 120 E CB -0.118 29.584 29.700 0.003 0.000 0.750 120 E HN 0.611 nan 8.360 nan 0.000 0.458 121 K N -0.204 120.164 120.400 -0.054 0.000 2.032 121 K HA -0.148 4.182 4.320 0.018 0.000 0.209 121 K C 2.011 178.536 176.600 -0.125 0.000 1.048 121 K CA 1.897 58.140 56.287 -0.074 0.000 0.927 121 K CB -0.137 32.325 32.500 -0.064 0.000 0.712 121 K HN 0.077 nan 8.250 nan 0.000 0.441 122 T N 0.687 115.117 114.554 -0.206 0.000 2.708 122 T HA -0.132 4.228 4.350 0.018 0.000 0.266 122 T C 1.754 176.280 174.700 -0.290 0.000 1.037 122 T CA 1.366 63.254 62.100 -0.354 0.000 1.146 122 T CB -0.230 68.163 68.868 -0.791 0.000 0.865 122 T HN 0.116 nan 8.240 nan 0.000 0.435 123 V N 1.323 121.113 119.914 -0.207 0.000 2.626 123 V HA -0.117 4.013 4.120 0.018 0.000 0.252 123 V C 2.475 178.528 176.094 -0.068 0.000 1.067 123 V CA 1.610 63.861 62.300 -0.081 0.000 1.081 123 V CB -0.426 31.410 31.823 0.021 0.000 0.686 123 V HN 0.370 nan 8.190 nan 0.000 0.468 124 R N -0.369 120.085 120.500 -0.076 0.000 2.090 124 R HA -0.141 4.210 4.340 0.018 0.000 0.228 124 R C 2.266 178.521 176.300 -0.075 0.000 1.110 124 R CA 1.532 57.590 56.100 -0.070 0.000 0.973 124 R CB -0.234 30.029 30.300 -0.063 0.000 0.869 124 R HN 0.504 nan 8.270 nan 0.000 0.440 125 E N 0.989 121.138 120.200 -0.085 0.000 2.106 125 E HA -0.123 4.237 4.350 0.018 0.000 0.192 125 E C 1.811 178.373 176.600 -0.064 0.000 0.984 125 E CA 1.383 57.739 56.400 -0.074 0.000 0.806 125 E CB -0.024 29.624 29.700 -0.086 0.000 0.750 125 E HN 0.184 nan 8.360 nan 0.000 0.458 126 M N -0.319 119.237 119.600 -0.073 0.000 2.159 126 M HA -0.131 4.359 4.480 0.018 0.000 0.263 126 M C 2.237 178.521 176.300 -0.026 0.000 1.063 126 M CA 1.682 56.955 55.300 -0.046 0.000 1.110 126 M CB -0.218 32.360 32.600 -0.038 0.000 1.374 126 M HN 0.236 nan 8.290 nan 0.000 0.411 127 A N 0.201 122.998 122.820 -0.038 0.000 1.898 127 A HA -0.178 4.153 4.320 0.018 0.000 0.216 127 A C 2.143 179.702 177.584 -0.042 0.000 1.181 127 A CA 1.759 53.771 52.037 -0.042 0.000 0.620 127 A CB -0.603 18.345 19.000 -0.088 0.000 0.819 127 A HN 0.447 nan 8.150 nan 0.000 0.442 128 K N -0.092 120.276 120.400 -0.054 0.000 2.032 128 K HA -0.133 4.198 4.320 0.018 0.000 0.209 128 K C 1.827 178.448 176.600 0.035 0.000 1.048 128 K CA 1.800 58.071 56.287 -0.027 0.000 0.927 128 K CB -0.361 32.120 32.500 -0.032 0.000 0.712 128 K HN 0.481 nan 8.250 nan 0.000 0.441 129 I N 0.793 121.369 120.570 0.010 0.000 2.264 129 I HA -0.224 3.957 4.170 0.018 0.000 0.248 129 I C 2.447 178.574 176.117 0.017 0.000 1.111 129 I CA 1.433 62.738 61.300 0.008 0.000 1.382 129 I CB -0.603 37.389 38.000 -0.013 0.000 1.060 129 I HN 0.430 nan 8.210 nan 0.000 0.418 130 G N 0.328 109.151 108.800 0.039 0.000 2.422 130 G HA2 -0.247 3.724 3.960 0.018 0.000 0.218 130 G HA3 -0.247 3.724 3.960 0.018 0.000 0.218 130 G C 1.489 176.412 174.900 0.039 0.000 1.146 130 G CA 0.471 45.589 45.100 0.030 0.000 0.769 130 G HN 0.206 nan 8.290 nan 0.000 0.547 131 F N 1.235 121.111 119.950 -0.124 0.000 2.206 131 F HA 0.131 4.668 4.527 0.016 0.000 0.298 131 F C 2.718 178.444 175.800 -0.122 0.000 1.090 131 F CA 0.941 58.869 58.000 -0.120 0.000 1.323 131 F CB -0.263 38.751 39.000 0.023 0.000 1.028 131 F HN 0.255 nan 8.300 nan 0.000 0.492 132 E N -0.431 119.821 120.200 0.086 0.000 2.077 132 E HA -0.243 4.117 4.350 0.018 0.000 0.193 132 E C 2.224 178.786 176.600 -0.063 0.000 0.989 132 E CA 1.444 57.857 56.400 0.021 0.000 0.800 132 E CB -0.308 29.407 29.700 0.025 0.000 0.746 132 E HN 0.388 nan 8.360 nan 0.000 0.452 133 M N 0.240 119.780 119.600 -0.100 0.000 2.159 133 M HA -0.152 4.339 4.480 0.018 0.000 0.263 133 M C 2.124 178.284 176.300 -0.234 0.000 1.063 133 M CA 1.477 56.694 55.300 -0.138 0.000 1.110 133 M CB -0.108 32.414 32.600 -0.130 0.000 1.374 133 M HN -0.018 nan 8.290 nan 0.000 0.411 134 R N -0.300 119.944 120.500 -0.427 0.000 2.240 134 R HA 0.091 4.441 4.340 0.018 0.000 0.203 134 R C 1.111 177.138 176.300 -0.454 0.000 1.011 134 R CA 0.640 56.299 56.100 -0.735 0.000 1.007 134 R CB -0.011 29.215 30.300 -1.790 0.000 0.911 134 R HN 0.563 nan 8.270 nan 0.000 0.468 135 G N 0.764 109.434 108.800 -0.218 0.000 2.198 135 G HA2 -0.193 3.777 3.960 0.018 0.000 0.257 135 G HA3 -0.193 3.777 3.960 0.018 0.000 0.257 135 G C -0.695 174.329 174.900 0.206 0.000 1.042 135 G CA -0.144 44.964 45.100 0.012 0.000 0.791 135 G HN 0.147 nan 8.290 nan 0.000 0.502 136 W N 0.614 121.833 121.300 -0.134 0.000 2.496 136 W HA 0.593 5.263 4.660 0.016 0.000 0.327 136 W C 0.580 177.130 176.519 0.051 0.000 1.086 136 W CA -1.966 55.278 57.345 -0.168 0.000 1.222 136 W CB 0.573 29.689 29.460 -0.573 0.000 1.304 136 W HN 0.205 nan 8.180 nan 0.000 0.547 137 E N 2.117 122.487 120.200 0.284 0.000 2.366 137 E HA 0.102 4.462 4.350 0.018 0.000 0.266 137 E C -0.530 176.298 176.600 0.380 0.000 1.015 137 E CA -0.465 56.084 56.400 0.250 0.000 0.906 137 E CB 0.825 30.606 29.700 0.134 0.000 0.979 137 E HN 0.151 nan 8.360 nan 0.000 0.443 138 L N 3.747 125.168 121.223 0.328 0.000 2.276 138 L HA 0.098 4.449 4.340 0.018 0.000 0.286 138 L C 0.593 177.516 176.870 0.087 0.000 1.061 138 L CA 0.303 55.272 54.840 0.214 0.000 0.807 138 L CB 1.140 43.231 42.059 0.053 0.000 1.177 138 L HN 0.501 nan 8.230 nan 0.000 0.429 139 D N 3.956 124.388 120.400 0.055 0.000 2.144 139 D HA 0.037 4.688 4.640 0.018 0.000 0.207 139 D C 0.329 176.618 176.300 -0.017 0.000 0.970 139 D CA 1.181 55.197 54.000 0.026 0.000 0.853 139 D CB 0.445 41.266 40.800 0.034 0.000 1.007 139 D HN 0.686 nan 8.370 nan 0.000 0.469 140 R N -1.636 118.827 120.500 -0.061 0.000 2.789 140 R HA 0.447 4.797 4.340 0.018 0.000 0.279 140 R C -1.566 174.661 176.300 -0.121 0.000 1.010 140 R CA -0.800 55.256 56.100 -0.074 0.000 0.855 140 R CB 0.143 30.418 30.300 -0.042 0.000 1.312 140 R HN -0.021 nan 8.270 nan 0.000 0.479 141 I N 1.069 121.579 120.570 -0.101 0.000 2.499 141 I HA 0.324 4.504 4.170 0.018 0.000 0.288 141 I C -0.567 175.510 176.117 -0.066 0.000 1.048 141 I CA -1.020 60.215 61.300 -0.109 0.000 1.062 141 I CB 2.223 40.152 38.000 -0.118 0.000 1.238 141 I HN 0.439 nan 8.210 nan 0.000 0.426 142 E N 5.008 125.175 120.200 -0.054 0.000 2.174 142 E HA 0.495 4.856 4.350 0.018 0.000 0.282 142 E C -0.730 175.852 176.600 -0.031 0.000 0.992 142 E CA -0.205 56.175 56.400 -0.033 0.000 0.803 142 E CB 2.111 31.798 29.700 -0.021 0.000 1.090 142 E HN 0.689 nan 8.360 nan 0.000 0.396 143 S N 2.609 118.295 115.700 -0.024 0.000 2.588 143 S HA 0.776 5.256 4.470 0.018 0.000 0.275 143 S C -0.465 174.128 174.600 -0.012 0.000 1.130 143 S CA -0.901 57.287 58.200 -0.020 0.000 0.855 143 S CB 1.824 65.010 63.200 -0.024 0.000 1.116 143 S HN 0.494 nan 8.310 nan 0.000 0.472 144 I N 0.369 120.933 120.570 -0.010 0.000 2.827 144 I HA 0.805 4.986 4.170 0.018 0.000 0.298 144 I C -1.431 174.686 176.117 -0.000 0.000 1.235 144 I CA -0.754 60.543 61.300 -0.005 0.000 1.021 144 I CB 1.968 39.962 38.000 -0.010 0.000 1.259 144 I HN 1.220 nan 8.210 nan 0.000 0.427 145 A N 5.327 128.153 122.820 0.010 0.000 2.606 145 A HA 0.810 5.141 4.320 0.018 0.000 0.293 145 A C -2.061 175.542 177.584 0.031 0.000 1.082 145 A CA -0.505 51.546 52.037 0.023 0.000 0.685 145 A CB 1.978 20.998 19.000 0.035 0.000 1.284 145 A HN 0.740 nan 8.150 nan 0.000 0.408 146 V N 0.653 120.594 119.914 0.044 0.000 2.971 146 V HA 0.806 4.936 4.120 0.018 0.000 0.309 146 V C -1.257 174.883 176.094 0.076 0.000 1.130 146 V CA -0.284 62.051 62.300 0.059 0.000 0.964 146 V CB 2.064 33.928 31.823 0.068 0.000 1.029 146 V HN 1.230 nan 8.190 nan 0.000 0.427 147 E N 3.768 124.019 120.200 0.086 0.000 2.312 147 E HA 0.688 5.048 4.350 0.018 0.000 0.267 147 E C -1.602 175.088 176.600 0.150 0.000 0.894 147 E CA -0.879 55.580 56.400 0.099 0.000 0.773 147 E CB 2.527 32.266 29.700 0.064 0.000 1.241 147 E HN 0.843 nan 8.360 nan 0.000 0.432 148 H N 0.065 119.154 119.070 0.032 0.000 2.856 148 H HA 0.354 4.921 4.556 0.019 0.000 0.355 148 H C -1.540 173.801 175.328 0.023 0.000 1.079 148 H CA -0.449 55.616 56.048 0.028 0.000 1.240 148 H CB 2.316 32.099 29.762 0.035 0.000 1.701 148 H HN 0.501 nan 8.280 nan 0.000 0.527 149 T N 5.223 119.508 114.554 -0.448 0.000 2.753 149 T HA 0.257 4.618 4.350 0.018 0.000 0.297 149 T C -0.200 174.239 174.700 -0.435 0.000 0.981 149 T CA -0.653 61.274 62.100 -0.290 0.000 0.956 149 T CB 0.489 69.247 68.868 -0.182 0.000 0.936 149 T HN 0.382 nan 8.240 nan 0.000 0.463 150 V N 4.360 124.178 119.914 -0.161 0.000 2.694 150 V HA 0.014 4.144 4.120 0.018 0.000 0.306 150 V C 1.333 177.402 176.094 -0.041 0.000 1.054 150 V CA 0.516 62.803 62.300 -0.022 0.000 1.161 150 V CB 0.424 32.288 31.823 0.070 0.000 0.916 150 V HN 0.915 nan 8.190 nan 0.000 0.490 151 E N 2.961 123.166 120.200 0.008 0.000 2.152 151 E HA 0.038 4.398 4.350 0.018 0.000 0.195 151 E C 1.575 178.187 176.600 0.020 0.000 0.934 151 E CA 0.407 56.808 56.400 0.002 0.000 0.869 151 E CB 0.485 30.193 29.700 0.014 0.000 0.842 151 E HN 0.679 nan 8.360 nan 0.000 0.472 152 K N -0.457 119.969 120.400 0.042 0.000 2.585 152 K HA 0.284 4.614 4.320 0.018 0.000 0.198 152 K C -0.458 176.169 176.600 0.044 0.000 1.403 152 K CA 0.040 56.347 56.287 0.034 0.000 1.021 152 K CB 1.378 33.894 32.500 0.027 0.000 1.558 152 K HN -0.016 nan 8.250 nan 0.000 0.524 153 L N 1.139 122.400 121.223 0.062 0.000 2.737 153 L HA 0.520 4.871 4.340 0.018 0.000 0.261 153 L C -1.478 175.438 176.870 0.077 0.000 0.949 153 L CA -0.633 54.243 54.840 0.060 0.000 0.952 153 L CB 1.786 43.865 42.059 0.033 0.000 1.337 153 L HN 0.274 nan 8.230 nan 0.000 0.430 154 G N 1.983 110.844 108.800 0.103 0.000 2.658 154 G HA2 0.655 4.626 3.960 0.018 0.000 0.292 154 G HA3 0.655 4.626 3.960 0.018 0.000 0.292 154 G C -1.931 172.940 174.900 -0.048 0.000 1.320 154 G CA -0.611 44.505 45.100 0.026 0.000 0.933 154 G HN 0.659 nan 8.290 nan 0.000 0.476 155 C N 0.256 119.423 119.300 -0.221 0.000 2.609 155 C HA 0.876 5.347 4.460 0.018 0.000 0.313 155 C C 0.197 175.126 174.990 -0.101 0.000 1.175 155 C CA -0.036 58.934 59.018 -0.080 0.000 1.434 155 C CB 0.308 28.026 27.740 -0.038 0.000 2.005 155 C HN 1.225 nan 8.230 nan 0.000 0.471 156 A N 4.660 127.512 122.820 0.054 0.000 2.317 156 A HA 0.870 5.200 4.320 0.018 0.000 0.327 156 A C -1.159 176.558 177.584 0.222 0.000 1.178 156 A CA -0.363 51.735 52.037 0.102 0.000 0.817 156 A CB 0.735 19.800 19.000 0.109 0.000 1.189 156 A HN 1.342 nan 8.150 nan 0.000 0.489 157 F N 1.907 121.871 119.950 0.023 0.000 2.569 157 F HA 0.713 5.248 4.527 0.013 0.000 0.312 157 F C -0.360 175.463 175.800 0.039 0.000 1.109 157 F CA -0.310 57.716 58.000 0.043 0.000 0.919 157 F CB 1.823 40.799 39.000 -0.040 0.000 1.211 157 F HN 0.847 nan 8.300 nan 0.000 0.446 158 A N 4.089 126.526 122.820 -0.638 0.000 2.422 158 A HA 0.988 5.318 4.320 0.018 0.000 0.302 158 A C -1.669 175.491 177.584 -0.707 0.000 1.041 158 A CA -0.048 51.679 52.037 -0.518 0.000 0.708 158 A CB 1.280 20.171 19.000 -0.181 0.000 1.257 158 A HN 1.694 nan 8.150 nan 0.000 0.414 159 A N 0.541 123.060 122.820 -0.501 0.000 2.593 159 A HA 0.956 5.287 4.320 0.018 0.000 0.290 159 A C -0.561 176.978 177.584 -0.075 0.000 1.126 159 A CA -0.074 51.804 52.037 -0.264 0.000 0.695 159 A CB 1.383 20.231 19.000 -0.255 0.000 1.290 159 A HN 2.480 nan 8.150 nan 0.000 0.414 160 A N 0.342 123.165 122.820 0.006 0.000 2.363 160 A HA 0.728 5.058 4.320 0.018 0.000 0.296 160 A C -0.049 177.571 177.584 0.061 0.000 1.237 160 A CA 0.236 52.288 52.037 0.025 0.000 0.773 160 A CB 0.310 19.323 19.000 0.023 0.000 1.153 160 A HN 2.251 nan 8.150 nan 0.000 0.473 161 A N 2.685 125.541 122.820 0.059 0.000 2.289 161 A HA 0.659 4.989 4.320 0.018 0.000 0.298 161 A C -0.608 177.027 177.584 0.085 0.000 1.208 161 A CA -0.272 51.810 52.037 0.075 0.000 0.845 161 A CB 0.007 19.032 19.000 0.041 0.000 1.125 161 A HN 0.718 nan 8.150 nan 0.000 0.517 162 L N 3.060 124.348 121.223 0.108 0.000 2.275 162 L HA 0.536 4.887 4.340 0.018 0.000 0.288 162 L C 0.130 177.123 176.870 0.204 0.000 1.046 162 L CA 0.214 55.105 54.840 0.085 0.000 0.805 162 L CB 0.632 42.709 42.059 0.030 0.000 1.193 162 L HN 0.897 nan 8.230 nan 0.000 0.426 163 W N 2.839 124.008 121.300 -0.218 0.000 3.305 163 W HA 0.464 5.131 4.660 0.012 0.000 0.398 163 W C -1.597 174.659 176.519 -0.439 0.000 1.077 163 W CA -0.706 56.510 57.345 -0.215 0.000 1.137 163 W CB 1.634 31.102 29.460 0.013 0.000 1.501 163 W HN 0.219 nan 8.180 nan 0.000 0.612 164 Y N 1.881 121.903 120.300 -0.463 0.000 2.477 164 Y HA 0.340 4.898 4.550 0.014 0.000 0.347 164 Y C 0.054 175.828 175.900 -0.210 0.000 0.981 164 Y CA -0.932 56.944 58.100 -0.374 0.000 1.033 164 Y CB 2.224 40.347 38.460 -0.562 0.000 1.245 164 Y HN 0.139 nan 8.280 nan 0.000 0.455 165 K N 0.000 120.432 120.400 0.054 0.000 2.780 165 K HA 0.000 4.331 4.320 0.018 0.000 0.191 165 K CA 0.000 56.322 56.287 0.059 0.000 0.838 165 K CB 0.000 32.543 32.500 0.071 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543