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 1ppj_1_F DATA FIRST_RESID 12 DATA SEQUENCE WLEGIRKWYY NAAGFNKLGL MRDDTIHEND DVKEAIRRLP ENLYDDRVFR DATA SEQUENCE IKRALDLSMR QQILPKEQWT KYEEDKSYLE PYLKEVIRER KEREEWAKK 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 12 W HA 0.000 nan 4.660 nan 0.000 0.303 12 W C 0.000 176.534 176.519 0.024 0.000 1.175 12 W CA 0.000 57.356 57.345 0.019 0.000 1.226 12 W CB 0.000 29.474 29.460 0.023 0.000 1.126 13 L N 1.817 123.059 121.223 0.030 0.000 2.127 13 L HA -0.052 4.288 4.340 0.000 0.000 0.211 13 L C 2.231 179.135 176.870 0.057 0.000 1.089 13 L CA 3.180 58.044 54.840 0.039 0.000 0.757 13 L CB -0.249 41.834 42.059 0.040 0.000 0.899 13 L HN 0.757 nan 8.230 nan 0.000 0.434 14 E N -0.485 119.751 120.200 0.061 0.000 2.204 14 E HA -0.096 4.254 4.350 0.000 0.000 0.195 14 E C 2.088 178.703 176.600 0.025 0.000 0.990 14 E CA 1.132 57.577 56.400 0.075 0.000 0.821 14 E CB -0.571 29.182 29.700 0.088 0.000 0.750 14 E HN 0.538 nan 8.360 nan 0.000 0.477 15 G N 1.128 109.946 108.800 0.031 0.000 2.394 15 G HA2 -0.180 3.780 3.960 0.000 0.000 0.214 15 G HA3 -0.180 3.780 3.960 0.000 0.000 0.214 15 G C 1.689 176.632 174.900 0.071 0.000 1.176 15 G CA 0.858 45.975 45.100 0.029 0.000 0.786 15 G HN 0.450 nan 8.290 nan 0.000 0.533 16 I N -1.333 119.289 120.570 0.086 0.000 2.286 16 I HA -0.060 4.110 4.170 0.000 0.000 0.248 16 I C 2.661 178.941 176.117 0.272 0.000 1.115 16 I CA 1.153 62.567 61.300 0.189 0.000 1.392 16 I CB -0.424 37.649 38.000 0.120 0.000 1.065 16 I HN 0.003 nan 8.210 nan 0.000 0.418 17 R N 1.412 121.986 120.500 0.122 0.000 2.080 17 R HA -0.206 4.134 4.340 0.000 0.000 0.236 17 R C 2.516 178.719 176.300 -0.162 0.000 1.137 17 R CA 2.286 58.429 56.100 0.071 0.000 0.943 17 R CB -0.367 29.973 30.300 0.066 0.000 0.846 17 R HN 0.425 nan 8.270 nan 0.000 0.431 18 K N -0.366 119.751 120.400 -0.472 0.000 2.148 18 K HA -0.202 4.118 4.320 0.000 0.000 0.204 18 K C 1.880 178.390 176.600 -0.150 0.000 1.050 18 K CA 1.379 57.255 56.287 -0.685 0.000 0.942 18 K CB -0.179 31.990 32.500 -0.551 0.000 0.724 18 K HN 0.238 nan 8.250 nan 0.000 0.446 19 W N 0.333 121.565 121.300 -0.113 0.000 2.381 19 W HA -0.231 4.429 4.660 -0.000 0.000 0.301 19 W C 1.820 178.333 176.519 -0.009 0.000 1.205 19 W CA 1.474 58.799 57.345 -0.034 0.000 1.285 19 W CB -0.474 28.983 29.460 -0.006 0.000 1.133 19 W HN 0.154 nan 8.180 nan 0.000 0.521 20 Y N -0.307 119.913 120.300 -0.134 0.000 2.200 20 Y HA -0.281 4.269 4.550 0.000 0.000 0.290 20 Y C 2.480 178.177 175.900 -0.339 0.000 1.137 20 Y CA 2.369 60.260 58.100 -0.349 0.000 1.163 20 Y CB -1.438 37.041 38.460 0.033 0.000 0.988 20 Y HN 0.127 nan 8.280 nan 0.000 0.518 21 Y N 1.361 121.485 120.300 -0.294 0.000 2.114 21 Y HA -0.345 4.205 4.550 0.000 0.000 0.282 21 Y C 2.293 177.847 175.900 -0.577 0.000 1.165 21 Y CA 2.422 60.319 58.100 -0.340 0.000 1.148 21 Y CB -0.666 37.740 38.460 -0.090 0.000 0.972 21 Y HN 0.201 nan 8.280 nan 0.000 0.504 22 N N -0.080 118.387 118.700 -0.387 0.000 2.216 22 N HA -0.124 4.616 4.740 0.000 0.000 0.183 22 N C 1.940 177.058 175.510 -0.654 0.000 1.017 22 N CA 1.169 53.947 53.050 -0.454 0.000 0.861 22 N CB -0.465 37.893 38.487 -0.214 0.000 0.986 22 N HN 0.488 nan 8.380 nan 0.000 0.428 23 A N 1.297 123.601 122.820 -0.860 0.000 1.930 23 A HA 0.041 4.361 4.320 0.000 0.000 0.217 23 A C 2.406 179.537 177.584 -0.756 0.000 1.175 23 A CA 1.661 53.185 52.037 -0.856 0.000 0.627 23 A CB -0.643 17.606 19.000 -1.252 0.000 0.815 23 A HN 0.300 nan 8.150 nan 0.000 0.443 24 A N -1.422 120.829 122.820 -0.948 0.000 1.883 24 A HA 0.223 4.543 4.320 0.000 0.000 0.217 24 A C 2.350 179.565 177.584 -0.616 0.000 1.186 24 A CA 2.122 53.693 52.037 -0.776 0.000 0.624 24 A CB -1.297 17.201 19.000 -0.837 0.000 0.822 24 A HN 1.995 nan 8.150 nan 0.000 0.444 25 G N -1.825 106.489 108.800 -0.809 0.000 2.148 25 G HA2 -0.363 3.597 3.960 0.000 0.000 0.254 25 G HA3 -0.363 3.597 3.960 0.000 0.000 0.254 25 G C 0.621 175.160 174.900 -0.602 0.000 0.981 25 G CA 0.913 45.586 45.100 -0.711 0.000 0.670 25 G HN 1.254 nan 8.290 nan 0.000 0.528 26 F N 1.586 121.272 119.950 -0.441 0.000 2.451 26 F HA 0.033 4.560 4.527 0.000 0.000 0.299 26 F C 1.994 177.605 175.800 -0.315 0.000 1.101 26 F CA 0.860 58.666 58.000 -0.323 0.000 1.436 26 F CB -0.750 38.103 39.000 -0.245 0.000 1.074 26 F HN 0.259 nan 8.300 nan 0.000 0.553 27 N N 2.011 120.344 118.700 -0.612 0.000 2.309 27 N HA -0.202 4.538 4.740 0.000 0.000 0.182 27 N C 1.202 176.493 175.510 -0.365 0.000 1.018 27 N CA 1.284 54.135 53.050 -0.331 0.000 0.876 27 N CB -0.666 37.613 38.487 -0.346 0.000 0.972 27 N HN 0.426 nan 8.380 nan 0.000 0.434 28 K N 0.163 120.135 120.400 -0.714 0.000 2.362 28 K HA 0.129 4.449 4.320 0.000 0.000 0.200 28 K C 1.424 177.795 176.600 -0.383 0.000 1.046 28 K CA 0.536 56.213 56.287 -1.017 0.000 0.952 28 K CB 0.061 31.897 32.500 -1.106 0.000 0.753 28 K HN 0.243 nan 8.250 nan 0.000 0.466 29 L N -0.549 120.543 121.223 -0.218 0.000 2.640 29 L HA 0.184 4.524 4.340 0.000 0.000 0.230 29 L C 0.896 177.749 176.870 -0.028 0.000 1.123 29 L CA 0.079 54.863 54.840 -0.094 0.000 0.900 29 L CB 0.292 42.301 42.059 -0.083 0.000 1.146 29 L HN 0.353 nan 8.230 nan 0.000 0.484 30 G N 0.913 109.719 108.800 0.009 0.000 2.143 30 G HA2 -0.266 3.694 3.960 0.000 0.000 0.248 30 G HA3 -0.266 3.694 3.960 0.000 0.000 0.248 30 G C 0.103 175.056 174.900 0.088 0.000 0.991 30 G CA -0.061 45.086 45.100 0.077 0.000 0.689 30 G HN 0.228 nan 8.290 nan 0.000 0.522 31 L N -0.320 120.967 121.223 0.107 0.000 2.421 31 L HA 0.719 5.059 4.340 0.000 0.000 0.263 31 L C 1.131 178.159 176.870 0.263 0.000 1.122 31 L CA -0.717 54.203 54.840 0.133 0.000 0.804 31 L CB 1.099 43.211 42.059 0.087 0.000 1.150 31 L HN 0.150 nan 8.230 nan 0.000 0.457 32 M N 1.211 120.929 119.600 0.196 0.000 2.598 32 M HA 0.344 4.825 4.480 0.000 0.000 0.317 32 M C 1.092 177.417 176.300 0.041 0.000 1.201 32 M CA -0.597 54.863 55.300 0.267 0.000 0.971 32 M CB 1.936 34.708 32.600 0.286 0.000 1.657 32 M HN 0.535 nan 8.290 nan 0.000 0.470 33 R N 1.161 121.705 120.500 0.074 0.000 2.096 33 R HA -0.200 4.140 4.340 0.000 0.000 0.240 33 R C 0.665 176.789 176.300 -0.294 0.000 1.139 33 R CA 2.352 58.263 56.100 -0.316 0.000 0.952 33 R CB -0.384 29.966 30.300 0.083 0.000 0.854 33 R HN 0.718 nan 8.270 nan 0.000 0.436 34 D N 0.838 121.129 120.400 -0.182 0.000 2.309 34 D HA -0.117 4.523 4.640 0.000 0.000 0.212 34 D C 1.200 177.418 176.300 -0.137 0.000 0.968 34 D CA 0.961 54.798 54.000 -0.271 0.000 0.882 34 D CB -0.317 40.057 40.800 -0.711 0.000 0.918 34 D HN 0.337 nan 8.370 nan 0.000 0.503 35 D N -0.683 119.692 120.400 -0.042 0.000 2.269 35 D HA -0.079 4.561 4.640 0.000 0.000 0.208 35 D C 1.956 178.193 176.300 -0.105 0.000 0.963 35 D CA 1.037 55.034 54.000 -0.005 0.000 0.864 35 D CB -0.187 40.616 40.800 0.005 0.000 0.936 35 D HN 0.340 nan 8.370 nan 0.000 0.505 36 T N -1.809 112.612 114.554 -0.221 0.000 3.086 36 T HA 0.145 4.495 4.350 0.000 0.000 0.250 36 T C 1.009 175.629 174.700 -0.134 0.000 1.074 36 T CA -0.444 61.522 62.100 -0.223 0.000 0.988 36 T CB 0.003 68.622 68.868 -0.416 0.000 0.988 36 T HN 0.034 nan 8.240 nan 0.000 0.530 37 I N 2.860 123.365 120.570 -0.109 0.000 2.752 37 I HA 0.103 4.273 4.170 0.000 0.000 0.287 37 I C 0.466 176.599 176.117 0.027 0.000 1.188 37 I CA -0.444 60.828 61.300 -0.046 0.000 1.427 37 I CB 0.552 38.514 38.000 -0.063 0.000 1.365 37 I HN 0.301 nan 8.210 nan 0.000 0.585 38 H N 7.228 126.267 119.070 -0.051 0.000 2.848 38 H HA 0.156 4.712 4.556 0.000 0.000 0.317 38 H C -0.681 174.632 175.328 -0.025 0.000 1.046 38 H CA -0.133 55.894 56.048 -0.035 0.000 1.470 38 H CB 0.391 30.138 29.762 -0.025 0.000 1.483 38 H HN 0.499 nan 8.280 nan 0.000 0.548 39 E N 4.866 124.906 120.200 -0.267 0.000 2.129 39 E HA 0.063 4.413 4.350 0.000 0.000 0.283 39 E C 0.021 176.379 176.600 -0.404 0.000 1.080 39 E CA -0.494 55.749 56.400 -0.263 0.000 0.867 39 E CB 0.274 29.902 29.700 -0.120 0.000 1.056 39 E HN 0.712 nan 8.360 nan 0.000 0.404 40 N N 2.128 120.658 118.700 -0.283 0.000 2.725 40 N HA 0.114 4.854 4.740 0.000 0.000 0.312 40 N C 0.245 175.691 175.510 -0.107 0.000 1.295 40 N CA -0.632 52.292 53.050 -0.209 0.000 0.914 40 N CB 0.386 38.783 38.487 -0.149 0.000 1.177 40 N HN 0.044 nan 8.380 nan 0.000 0.601 41 D N -0.655 119.705 120.400 -0.066 0.000 2.178 41 D HA -0.101 4.539 4.640 0.000 0.000 0.202 41 D C 0.567 176.852 176.300 -0.025 0.000 0.974 41 D CA 1.042 55.020 54.000 -0.037 0.000 0.841 41 D CB -0.143 40.644 40.800 -0.023 0.000 0.953 41 D HN 0.501 nan 8.370 nan 0.000 0.478 42 D N 0.241 120.627 120.400 -0.025 0.000 2.097 42 D HA -0.089 4.551 4.640 0.000 0.000 0.197 42 D C 2.329 178.625 176.300 -0.007 0.000 0.984 42 D CA 0.440 54.435 54.000 -0.009 0.000 0.826 42 D CB -0.177 40.619 40.800 -0.006 0.000 0.973 42 D HN 0.076 nan 8.370 nan 0.000 0.460 43 V N 1.450 121.348 119.914 -0.026 0.000 2.407 43 V HA -0.222 3.898 4.120 0.000 0.000 0.248 43 V C 2.324 178.413 176.094 -0.008 0.000 1.055 43 V CA 1.481 63.768 62.300 -0.022 0.000 1.049 43 V CB -0.360 31.431 31.823 -0.053 0.000 0.662 43 V HN 0.185 nan 8.190 nan 0.000 0.455 44 K N -0.050 120.340 120.400 -0.017 0.000 2.057 44 K HA -0.232 4.088 4.320 0.000 0.000 0.207 44 K C 2.213 178.821 176.600 0.013 0.000 1.049 44 K CA 1.630 57.916 56.287 -0.000 0.000 0.931 44 K CB -0.174 32.320 32.500 -0.010 0.000 0.714 44 K HN 0.362 nan 8.250 nan 0.000 0.440 45 E N 1.346 121.552 120.200 0.009 0.000 2.106 45 E HA -0.119 4.231 4.350 0.000 0.000 0.192 45 E C 1.762 178.380 176.600 0.029 0.000 0.984 45 E CA 1.458 57.868 56.400 0.015 0.000 0.806 45 E CB -0.172 29.537 29.700 0.015 0.000 0.750 45 E HN 0.260 nan 8.360 nan 0.000 0.458 46 A N 0.573 123.418 122.820 0.041 0.000 1.902 46 A HA -0.125 4.195 4.320 0.000 0.000 0.217 46 A C 2.391 179.988 177.584 0.021 0.000 1.181 46 A CA 1.521 53.600 52.037 0.070 0.000 0.623 46 A CB -0.723 18.330 19.000 0.089 0.000 0.818 46 A HN 0.354 nan 8.150 nan 0.000 0.443 47 I N -1.059 119.532 120.570 0.035 0.000 2.286 47 I HA -0.236 3.934 4.170 0.000 0.000 0.248 47 I C 2.678 178.835 176.117 0.067 0.000 1.115 47 I CA 1.499 62.838 61.300 0.065 0.000 1.392 47 I CB -0.274 37.784 38.000 0.097 0.000 1.065 47 I HN 0.347 nan 8.210 nan 0.000 0.418 48 R N 1.189 121.707 120.500 0.030 0.000 2.152 48 R HA -0.106 4.234 4.340 0.000 0.000 0.232 48 R C 2.060 178.324 176.300 -0.060 0.000 1.117 48 R CA 1.121 57.211 56.100 -0.017 0.000 0.981 48 R CB 0.010 30.299 30.300 -0.018 0.000 0.870 48 R HN 0.322 nan 8.270 nan 0.000 0.451 49 R N -0.060 120.401 120.500 -0.065 0.000 2.297 49 R HA 0.155 4.495 4.340 0.000 0.000 0.197 49 R C 0.270 176.404 176.300 -0.277 0.000 0.943 49 R CA -0.134 55.913 56.100 -0.090 0.000 1.038 49 R CB 0.143 30.463 30.300 0.033 0.000 0.957 49 R HN 0.141 nan 8.270 nan 0.000 0.484 50 L N 3.474 124.494 121.223 -0.337 0.000 2.485 50 L HA 0.106 4.446 4.340 0.000 0.000 0.275 50 L C -1.689 175.072 176.870 -0.182 0.000 1.207 50 L CA -1.622 52.965 54.840 -0.422 0.000 0.855 50 L CB 0.121 42.081 42.059 -0.165 0.000 1.114 50 L HN -0.108 nan 8.230 nan 0.000 0.485 51 P HA 0.026 nan 4.420 nan 0.000 0.272 51 P C 0.289 177.588 177.300 -0.001 0.000 1.230 51 P CA -0.360 62.725 63.100 -0.026 0.000 0.788 51 P CB 0.821 32.540 31.700 0.031 0.000 0.949 52 E N 1.653 121.852 120.200 -0.001 0.000 2.108 52 E HA -0.257 4.093 4.350 0.000 0.000 0.203 52 E C 1.658 178.295 176.600 0.061 0.000 1.022 52 E CA 1.827 58.242 56.400 0.024 0.000 0.823 52 E CB -0.401 29.299 29.700 -0.000 0.000 0.744 52 E HN 0.596 nan 8.360 nan 0.000 0.456 53 N N 1.028 119.744 118.700 0.027 0.000 2.120 53 N HA -0.180 4.560 4.740 0.000 0.000 0.188 53 N C 2.150 177.650 175.510 -0.017 0.000 1.024 53 N CA 1.122 54.178 53.050 0.010 0.000 0.852 53 N CB -0.805 37.683 38.487 0.002 0.000 1.003 53 N HN 0.227 nan 8.380 nan 0.000 0.424 54 L N -0.740 120.463 121.223 -0.032 0.000 2.156 54 L HA -0.078 4.262 4.340 0.000 0.000 0.208 54 L C 2.593 179.377 176.870 -0.144 0.000 1.095 54 L CA 0.957 55.718 54.840 -0.132 0.000 0.770 54 L CB -0.554 41.437 42.059 -0.114 0.000 0.914 54 L HN 0.090 nan 8.230 nan 0.000 0.439 55 Y N 1.225 121.448 120.300 -0.129 0.000 2.163 55 Y HA -0.253 4.297 4.550 0.000 0.000 0.288 55 Y C 2.275 178.135 175.900 -0.067 0.000 1.136 55 Y CA 1.701 59.743 58.100 -0.096 0.000 1.147 55 Y CB -0.115 38.300 38.460 -0.075 0.000 0.987 55 Y HN 0.184 nan 8.280 nan 0.000 0.509 56 D N 0.142 120.600 120.400 0.097 0.000 2.144 56 D HA -0.163 4.478 4.640 0.000 0.000 0.199 56 D C 1.623 177.900 176.300 -0.037 0.000 0.984 56 D CA 1.533 55.559 54.000 0.043 0.000 0.834 56 D CB -0.328 40.525 40.800 0.089 0.000 0.955 56 D HN 0.451 nan 8.370 nan 0.000 0.465 57 D N 0.291 120.650 120.400 -0.068 0.000 2.117 57 D HA -0.117 4.523 4.640 0.000 0.000 0.198 57 D C 2.031 178.276 176.300 -0.091 0.000 0.982 57 D CA 0.548 54.516 54.000 -0.054 0.000 0.828 57 D CB -0.161 40.575 40.800 -0.106 0.000 0.967 57 D HN 0.194 nan 8.370 nan 0.000 0.464 58 R N 0.746 121.109 120.500 -0.228 0.000 2.073 58 R HA -0.107 4.233 4.340 0.000 0.000 0.234 58 R C 2.088 178.271 176.300 -0.195 0.000 1.134 58 R CA 1.045 57.002 56.100 -0.239 0.000 0.952 58 R CB -0.366 29.755 30.300 -0.297 0.000 0.850 58 R HN -0.002 nan 8.270 nan 0.000 0.433 59 V N 0.901 120.653 119.914 -0.269 0.000 2.332 59 V HA -0.252 3.868 4.120 0.000 0.000 0.248 59 V C 2.088 178.146 176.094 -0.059 0.000 1.055 59 V CA 2.026 64.206 62.300 -0.200 0.000 1.038 59 V CB -0.658 31.036 31.823 -0.215 0.000 0.651 59 V HN 0.347 nan 8.190 nan 0.000 0.450 60 F N 0.963 120.847 119.950 -0.110 0.000 2.146 60 F HA -0.088 4.439 4.527 0.000 0.000 0.298 60 F C 2.540 178.310 175.800 -0.050 0.000 1.096 60 F CA 1.522 59.484 58.000 -0.063 0.000 1.275 60 F CB -0.309 38.663 39.000 -0.047 0.000 1.008 60 F HN -0.035 nan 8.300 nan 0.000 0.480 61 R N 0.116 120.528 120.500 -0.146 0.000 2.096 61 R HA -0.133 4.207 4.340 0.000 0.000 0.235 61 R C 2.316 178.484 176.300 -0.221 0.000 1.127 61 R CA 1.868 57.854 56.100 -0.189 0.000 0.968 61 R CB -0.551 29.723 30.300 -0.044 0.000 0.861 61 R HN 0.360 nan 8.270 nan 0.000 0.440 62 I N 0.725 121.191 120.570 -0.173 0.000 2.202 62 I HA -0.276 3.894 4.170 0.000 0.000 0.242 62 I C 2.591 178.603 176.117 -0.176 0.000 1.091 62 I CA 1.215 62.430 61.300 -0.143 0.000 1.368 62 I CB -0.202 37.733 38.000 -0.110 0.000 1.058 62 I HN 0.126 nan 8.210 nan 0.000 0.410 63 K N 1.078 121.347 120.400 -0.219 0.000 2.057 63 K HA -0.237 4.083 4.320 0.000 0.000 0.207 63 K C 2.368 178.798 176.600 -0.283 0.000 1.049 63 K CA 1.423 57.584 56.287 -0.209 0.000 0.931 63 K CB -0.082 32.318 32.500 -0.166 0.000 0.714 63 K HN 0.103 nan 8.250 nan 0.000 0.440 64 R N 0.035 120.236 120.500 -0.499 0.000 2.081 64 R HA -0.120 4.220 4.340 0.000 0.000 0.235 64 R C 2.105 178.272 176.300 -0.222 0.000 1.131 64 R CA 1.420 57.257 56.100 -0.439 0.000 0.960 64 R CB -0.289 29.634 30.300 -0.628 0.000 0.856 64 R HN 0.272 nan 8.270 nan 0.000 0.436 65 A N 1.050 123.755 122.820 -0.191 0.000 1.898 65 A HA -0.108 4.212 4.320 0.000 0.000 0.216 65 A C 2.195 179.722 177.584 -0.095 0.000 1.181 65 A CA 1.145 53.112 52.037 -0.117 0.000 0.620 65 A CB -0.525 18.417 19.000 -0.097 0.000 0.819 65 A HN 0.345 nan 8.150 nan 0.000 0.442 66 L N -0.628 120.536 121.223 -0.099 0.000 2.083 66 L HA -0.205 4.135 4.340 0.000 0.000 0.209 66 L C 2.361 179.193 176.870 -0.063 0.000 1.083 66 L CA 1.776 56.572 54.840 -0.073 0.000 0.752 66 L CB -0.569 41.449 42.059 -0.067 0.000 0.899 66 L HN 0.496 nan 8.230 nan 0.000 0.433 67 D N 0.209 120.564 120.400 -0.074 0.000 2.117 67 D HA -0.175 4.465 4.640 0.000 0.000 0.198 67 D C 2.299 178.573 176.300 -0.043 0.000 0.982 67 D CA 1.117 55.085 54.000 -0.054 0.000 0.828 67 D CB 0.053 40.818 40.800 -0.059 0.000 0.967 67 D HN 0.169 nan 8.370 nan 0.000 0.464 68 L N -0.159 121.033 121.223 -0.052 0.000 2.046 68 L HA -0.136 4.204 4.340 0.000 0.000 0.208 68 L C 2.602 179.450 176.870 -0.037 0.000 1.077 68 L CA 1.201 56.019 54.840 -0.038 0.000 0.747 68 L CB -0.629 41.404 42.059 -0.042 0.000 0.896 68 L HN 0.102 nan 8.230 nan 0.000 0.432 69 S N -0.043 115.629 115.700 -0.047 0.000 2.370 69 S HA -0.279 4.191 4.470 0.000 0.000 0.226 69 S C 2.087 176.667 174.600 -0.034 0.000 1.033 69 S CA 1.710 59.883 58.200 -0.044 0.000 1.011 69 S CB -0.234 62.937 63.200 -0.048 0.000 0.852 69 S HN 0.418 nan 8.310 nan 0.000 0.457 70 M N 0.389 119.971 119.600 -0.031 0.000 2.213 70 M HA -0.027 4.453 4.480 0.000 0.000 0.263 70 M C 1.758 178.047 176.300 -0.018 0.000 1.062 70 M CA 1.493 56.779 55.300 -0.023 0.000 1.105 70 M CB -0.137 32.450 32.600 -0.021 0.000 1.385 70 M HN 0.230 nan 8.290 nan 0.000 0.417 71 R N 0.097 120.587 120.500 -0.017 0.000 2.317 71 R HA 0.080 4.420 4.340 0.000 0.000 0.208 71 R C -0.009 176.284 176.300 -0.012 0.000 0.914 71 R CA -0.049 56.044 56.100 -0.011 0.000 1.060 71 R CB 0.247 30.543 30.300 -0.007 0.000 1.015 71 R HN 0.432 nan 8.270 nan 0.000 0.498 72 Q N 0.855 120.644 119.800 -0.018 0.000 2.434 72 Q HA -0.211 4.129 4.340 0.000 0.000 0.299 72 Q C -0.557 175.434 176.000 -0.015 0.000 1.286 72 Q CA 1.226 57.017 55.803 -0.021 0.000 0.872 72 Q CB -1.016 27.712 28.738 -0.017 0.000 1.193 72 Q HN 0.341 nan 8.270 nan 0.000 0.466 73 Q N -0.276 119.515 119.800 -0.014 0.000 2.445 73 Q HA 0.831 5.171 4.340 0.000 0.000 0.281 73 Q C 0.426 176.422 176.000 -0.006 0.000 1.101 73 Q CA -0.726 55.076 55.803 -0.001 0.000 0.833 73 Q CB 2.007 30.750 28.738 0.009 0.000 1.416 73 Q HN 0.423 nan 8.270 nan 0.000 0.451 74 I N -2.473 118.111 120.570 0.024 0.000 3.074 74 I HA 0.516 4.686 4.170 0.000 0.000 0.310 74 I C -0.644 175.546 176.117 0.121 0.000 1.153 74 I CA -1.201 60.119 61.300 0.032 0.000 0.993 74 I CB 1.563 39.565 38.000 0.002 0.000 1.237 74 I HN 0.373 nan 8.210 nan 0.000 0.443 75 L N 1.926 123.255 121.223 0.177 0.000 2.472 75 L HA 0.400 4.740 4.340 0.000 0.000 0.260 75 L C -2.118 174.951 176.870 0.331 0.000 1.209 75 L CA -1.445 53.537 54.840 0.237 0.000 0.817 75 L CB -0.021 42.194 42.059 0.259 0.000 1.106 75 L HN 0.379 nan 8.230 nan 0.000 0.479 76 P HA 0.009 nan 4.420 nan 0.000 0.269 76 P C 0.048 177.228 177.300 -0.200 0.000 1.209 76 P CA -0.198 62.912 63.100 0.015 0.000 0.776 76 P CB 0.562 32.252 31.700 -0.016 0.000 0.876 77 K N 2.836 122.897 120.400 -0.564 0.000 2.113 77 K HA -0.222 4.098 4.320 0.000 0.000 0.208 77 K C 1.515 177.595 176.600 -0.867 0.000 1.047 77 K CA 1.536 56.955 56.287 -1.447 0.000 0.928 77 K CB -0.028 31.766 32.500 -1.177 0.000 0.716 77 K HN 0.508 nan 8.250 nan 0.000 0.446 78 E N 0.268 120.231 120.200 -0.395 0.000 2.409 78 E HA -0.218 4.132 4.350 0.000 0.000 0.198 78 E C 0.910 177.465 176.600 -0.075 0.000 1.024 78 E CA 1.114 57.397 56.400 -0.194 0.000 0.861 78 E CB -0.043 29.587 29.700 -0.116 0.000 0.788 78 E HN 0.551 nan 8.360 nan 0.000 0.521 79 Q N -0.336 119.446 119.800 -0.030 0.000 2.282 79 Q HA 0.081 4.421 4.340 0.000 0.000 0.206 79 Q C -0.375 175.782 176.000 0.262 0.000 0.878 79 Q CA -0.442 55.427 55.803 0.111 0.000 0.944 79 Q CB 0.202 29.013 28.738 0.122 0.000 1.100 79 Q HN 0.174 nan 8.270 nan 0.000 0.509 80 W N 2.345 123.665 121.300 0.033 0.000 2.193 80 W HA 0.064 4.724 4.660 0.000 0.000 0.338 80 W C 0.563 177.128 176.519 0.076 0.000 1.310 80 W CA -0.608 56.760 57.345 0.037 0.000 1.243 80 W CB -0.052 29.418 29.460 0.018 0.000 1.165 80 W HN -0.163 nan 8.180 nan 0.000 0.566 81 T N 4.335 119.081 114.554 0.320 0.000 2.928 81 T HA 0.092 4.442 4.350 0.000 0.000 0.305 81 T C 0.265 175.175 174.700 0.349 0.000 1.035 81 T CA -0.145 62.131 62.100 0.293 0.000 1.145 81 T CB 0.390 69.450 68.868 0.320 0.000 0.963 81 T HN 0.059 nan 8.240 nan 0.000 0.545 82 K N 1.904 122.448 120.400 0.240 0.000 2.183 82 K HA 0.183 4.503 4.320 0.000 0.000 0.274 82 K C 0.586 177.185 176.600 -0.000 0.000 1.009 82 K CA -0.692 55.701 56.287 0.177 0.000 0.888 82 K CB 0.965 33.532 32.500 0.112 0.000 1.078 82 K HN 0.589 nan 8.250 nan 0.000 0.459 83 Y N 3.161 123.285 120.300 -0.294 0.000 2.102 83 Y HA -0.334 4.216 4.550 0.000 0.000 0.280 83 Y C 1.274 176.955 175.900 -0.365 0.000 1.178 83 Y CA 2.160 59.792 58.100 -0.780 0.000 1.146 83 Y CB 0.117 38.255 38.460 -0.537 0.000 0.968 83 Y HN 0.680 nan 8.280 nan 0.000 0.504 84 E N 0.097 120.142 120.200 -0.259 0.000 2.204 84 E HA -0.156 4.194 4.350 0.000 0.000 0.195 84 E C 1.752 178.236 176.600 -0.193 0.000 0.990 84 E CA 1.674 57.925 56.400 -0.248 0.000 0.821 84 E CB -0.133 29.540 29.700 -0.045 0.000 0.750 84 E HN 0.690 nan 8.360 nan 0.000 0.477 85 E N 0.269 120.397 120.200 -0.120 0.000 2.472 85 E HA -0.002 4.348 4.350 0.000 0.000 0.196 85 E C -0.040 176.544 176.600 -0.027 0.000 1.033 85 E CA -0.119 56.252 56.400 -0.048 0.000 0.886 85 E CB 0.341 30.049 29.700 0.013 0.000 0.944 85 E HN 0.075 nan 8.360 nan 0.000 0.492 86 D N 2.053 122.408 120.400 -0.074 0.000 2.338 86 D HA 0.050 4.690 4.640 0.000 0.000 0.255 86 D C -0.557 175.738 176.300 -0.009 0.000 1.237 86 D CA 0.249 54.263 54.000 0.023 0.000 0.883 86 D CB 0.412 41.265 40.800 0.089 0.000 1.087 86 D HN -0.234 nan 8.370 nan 0.000 0.485 87 K N 1.486 121.919 120.400 0.055 0.000 2.328 87 K HA 0.260 4.580 4.320 0.000 0.000 0.246 87 K C -0.496 176.148 176.600 0.072 0.000 0.955 87 K CA -0.837 55.474 56.287 0.040 0.000 0.817 87 K CB 1.782 34.307 32.500 0.042 0.000 1.208 87 K HN 0.198 nan 8.250 nan 0.000 0.432 88 S N 1.783 117.493 115.700 0.017 0.000 2.430 88 S HA 0.100 4.570 4.470 0.000 0.000 0.282 88 S C 0.776 175.376 174.600 -0.000 0.000 1.186 88 S CA -0.371 57.794 58.200 -0.058 0.000 1.060 88 S CB -0.194 62.963 63.200 -0.072 0.000 0.966 88 S HN 0.527 nan 8.310 nan 0.000 0.501 89 Y N 4.154 124.499 120.300 0.076 0.000 2.517 89 Y HA 0.317 4.867 4.550 0.000 0.000 0.281 89 Y C 1.384 177.401 175.900 0.195 0.000 1.125 89 Y CA -0.008 58.162 58.100 0.118 0.000 1.283 89 Y CB -0.281 38.235 38.460 0.093 0.000 1.042 89 Y HN 0.555 nan 8.280 nan 0.000 0.547 90 L N 1.147 122.208 121.223 -0.271 0.000 2.249 90 L HA 0.066 4.406 4.340 0.000 0.000 0.207 90 L C 2.440 179.354 176.870 0.073 0.000 1.090 90 L CA 1.407 56.219 54.840 -0.047 0.000 0.802 90 L CB -0.720 41.151 42.059 -0.313 0.000 0.947 90 L HN 0.410 nan 8.230 nan 0.000 0.453 91 E N 0.524 120.712 120.200 -0.022 0.000 2.068 91 E HA -0.258 4.092 4.350 0.000 0.000 0.207 91 E C -0.690 175.897 176.600 -0.022 0.000 1.032 91 E CA 2.305 58.694 56.400 -0.017 0.000 0.839 91 E CB -0.938 28.743 29.700 -0.032 0.000 0.758 91 E HN 0.367 nan 8.360 nan 0.000 0.457 92 P HA -0.181 nan 4.420 nan 0.000 0.216 92 P C 0.873 178.032 177.300 -0.235 0.000 1.150 92 P CA 1.561 64.538 63.100 -0.206 0.000 0.837 92 P CB -0.250 31.247 31.700 -0.339 0.000 0.786 93 Y N -0.361 119.949 120.300 0.017 0.000 2.184 93 Y HA -0.071 4.479 4.550 0.000 0.000 0.290 93 Y C 2.646 178.551 175.900 0.008 0.000 1.129 93 Y CA 0.523 58.636 58.100 0.021 0.000 1.144 93 Y CB -1.452 37.033 38.460 0.041 0.000 0.995 93 Y HN -0.156 nan 8.280 nan 0.000 0.513 94 L N 1.091 122.403 121.223 0.148 0.000 2.046 94 L HA -0.180 4.160 4.340 0.000 0.000 0.208 94 L C 2.343 179.234 176.870 0.035 0.000 1.077 94 L CA 1.835 56.717 54.840 0.071 0.000 0.747 94 L CB -0.810 41.270 42.059 0.035 0.000 0.896 94 L HN 0.172 nan 8.230 nan 0.000 0.432 95 K N -0.635 119.774 120.400 0.015 0.000 2.063 95 K HA -0.279 4.041 4.320 0.000 0.000 0.208 95 K C 2.093 178.695 176.600 0.004 0.000 1.048 95 K CA 1.853 58.141 56.287 0.000 0.000 0.928 95 K CB -0.142 32.347 32.500 -0.017 0.000 0.713 95 K HN 0.351 nan 8.250 nan 0.000 0.442 96 E N 0.465 120.666 120.200 0.002 0.000 2.106 96 E HA -0.105 4.245 4.350 0.000 0.000 0.192 96 E C 1.795 178.408 176.600 0.023 0.000 0.984 96 E CA 1.052 57.456 56.400 0.007 0.000 0.806 96 E CB -0.075 29.624 29.700 -0.001 0.000 0.750 96 E HN 0.166 nan 8.360 nan 0.000 0.458 97 V N 0.645 120.581 119.914 0.037 0.000 2.343 97 V HA -0.225 3.895 4.120 0.000 0.000 0.247 97 V C 2.334 178.442 176.094 0.023 0.000 1.051 97 V CA 1.760 64.081 62.300 0.035 0.000 1.036 97 V CB -0.393 31.456 31.823 0.043 0.000 0.654 97 V HN 0.325 nan 8.190 nan 0.000 0.451 98 I N -0.450 120.132 120.570 0.020 0.000 2.315 98 I HA -0.215 3.955 4.170 0.000 0.000 0.248 98 I C 2.705 178.833 176.117 0.019 0.000 1.117 98 I CA 1.477 62.787 61.300 0.017 0.000 1.404 98 I CB -0.406 37.602 38.000 0.013 0.000 1.071 98 I HN 0.211 nan 8.210 nan 0.000 0.419 99 R N 1.274 121.785 120.500 0.018 0.000 2.081 99 R HA -0.189 4.151 4.340 0.000 0.000 0.235 99 R C 2.107 178.423 176.300 0.027 0.000 1.131 99 R CA 1.657 57.770 56.100 0.021 0.000 0.960 99 R CB -0.072 30.238 30.300 0.016 0.000 0.856 99 R HN 0.391 nan 8.270 nan 0.000 0.436 100 E N -0.136 120.076 120.200 0.021 0.000 2.051 100 E HA -0.247 4.103 4.350 0.000 0.000 0.192 100 E C 2.148 178.761 176.600 0.022 0.000 0.991 100 E CA 1.270 57.680 56.400 0.016 0.000 0.799 100 E CB -0.157 29.548 29.700 0.008 0.000 0.748 100 E HN 0.296 nan 8.360 nan 0.000 0.449 101 R N 1.142 121.655 120.500 0.022 0.000 2.073 101 R HA -0.147 4.193 4.340 0.000 0.000 0.234 101 R C 2.044 178.368 176.300 0.040 0.000 1.134 101 R CA 1.280 57.395 56.100 0.025 0.000 0.952 101 R CB 0.136 30.448 30.300 0.020 0.000 0.850 101 R HN -0.092 nan 8.270 nan 0.000 0.433 102 K N 0.797 121.222 120.400 0.041 0.000 2.103 102 K HA -0.203 4.117 4.320 0.000 0.000 0.207 102 K C 1.877 178.526 176.600 0.080 0.000 1.048 102 K CA 1.665 57.982 56.287 0.050 0.000 0.930 102 K CB -0.244 32.280 32.500 0.040 0.000 0.716 102 K HN 0.468 nan 8.250 nan 0.000 0.444 103 E N 0.997 121.252 120.200 0.092 0.000 2.077 103 E HA -0.162 4.188 4.350 0.000 0.000 0.193 103 E C 1.947 178.678 176.600 0.219 0.000 0.989 103 E CA 0.915 57.411 56.400 0.160 0.000 0.800 103 E CB 0.139 29.911 29.700 0.120 0.000 0.746 103 E HN 0.196 nan 8.360 nan 0.000 0.452 104 R N 0.291 120.860 120.500 0.114 0.000 2.096 104 R HA -0.118 4.222 4.340 0.000 0.000 0.235 104 R C 2.304 178.693 176.300 0.149 0.000 1.127 104 R CA 1.526 57.688 56.100 0.104 0.000 0.968 104 R CB -0.170 30.151 30.300 0.035 0.000 0.861 104 R HN 0.315 nan 8.270 nan 0.000 0.440 105 E N 0.377 120.644 120.200 0.111 0.000 2.106 105 E HA -0.156 4.194 4.350 0.000 0.000 0.192 105 E C 1.906 178.566 176.600 0.100 0.000 0.984 105 E CA 0.708 57.161 56.400 0.089 0.000 0.806 105 E CB 0.109 29.843 29.700 0.057 0.000 0.750 105 E HN 0.248 nan 8.360 nan 0.000 0.458 106 E N -0.122 120.150 120.200 0.120 0.000 2.106 106 E HA -0.163 4.187 4.350 0.000 0.000 0.192 106 E C 1.655 178.280 176.600 0.042 0.000 0.984 106 E CA 0.799 57.236 56.400 0.062 0.000 0.806 106 E CB -0.142 29.584 29.700 0.043 0.000 0.750 106 E HN 0.399 nan 8.360 nan 0.000 0.458 107 W N 0.980 122.280 121.300 0.001 0.000 2.436 107 W HA -0.002 4.658 4.660 0.000 0.000 0.284 107 W C 2.405 178.925 176.519 0.001 0.000 1.225 107 W CA 1.183 58.529 57.345 0.001 0.000 1.271 107 W CB -0.334 29.126 29.460 0.001 0.000 1.114 107 W HN 0.043 nan 8.180 nan 0.000 0.559 108 A N -0.067 122.879 122.820 0.210 0.000 2.067 108 A HA -0.136 4.184 4.320 0.000 0.000 0.219 108 A C 1.875 179.499 177.584 0.066 0.000 1.158 108 A CA 1.231 53.341 52.037 0.123 0.000 0.661 108 A CB -0.428 18.626 19.000 0.092 0.000 0.801 108 A HN 0.263 nan 8.150 nan 0.000 0.452 109 K N 0.044 120.469 120.400 0.041 0.000 2.296 109 K HA 0.001 4.321 4.320 0.000 0.000 0.200 109 K C 0.514 177.100 176.600 -0.023 0.000 1.048 109 K CA 0.492 56.781 56.287 0.004 0.000 0.966 109 K CB 0.030 32.524 32.500 -0.011 0.000 0.754 109 K HN 0.438 nan 8.250 nan 0.000 0.466 110 K N 0.000 120.372 120.400 -0.047 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 110 K CB 0.000 32.393 32.500 -0.179 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543