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 2cju_1_L DATA FIRST_RESID 1 DATA SEQUENCE QVLMTQTPLS LPVSLGDQAS IScRSSSNGN TYLEWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHVPYTFGG DATA SEQUENCE GTKLEKR 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.013 176.000 0.021 0.000 1.003 1 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 1 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 2 V N 5.315 125.248 119.914 0.032 0.000 2.479 2 V HA 0.185 4.305 4.120 -0.000 0.000 0.281 2 V C 0.448 176.560 176.094 0.031 0.000 1.031 2 V CA 0.106 62.429 62.300 0.039 0.000 1.038 2 V CB 0.437 32.300 31.823 0.067 0.000 0.981 2 V HN 0.676 nan 8.190 nan 0.000 0.478 3 L N 6.157 127.403 121.223 0.037 0.000 2.350 3 L HA 0.464 4.804 4.340 -0.000 0.000 0.275 3 L C -0.014 176.885 176.870 0.048 0.000 1.099 3 L CA -0.323 54.544 54.840 0.045 0.000 0.808 3 L CB 1.183 43.271 42.059 0.048 0.000 1.149 3 L HN 0.469 nan 8.230 nan 0.000 0.442 4 M N 2.683 122.316 119.600 0.055 0.000 2.044 4 M HA 0.271 4.751 4.480 -0.000 0.000 0.333 4 M C -0.458 175.897 176.300 0.092 0.000 1.004 4 M CA -0.347 54.988 55.300 0.059 0.000 0.954 4 M CB 0.913 33.534 32.600 0.035 0.000 1.468 4 M HN 0.400 nan 8.290 nan 0.000 0.414 5 T N 3.207 117.819 114.554 0.097 0.000 2.733 5 T HA 0.384 4.734 4.350 -0.000 0.000 0.294 5 T C 0.090 174.867 174.700 0.129 0.000 0.956 5 T CA -0.370 61.792 62.100 0.104 0.000 0.987 5 T CB 1.214 70.134 68.868 0.088 0.000 0.920 5 T HN 0.505 nan 8.240 nan 0.000 0.470 6 Q N 1.891 121.775 119.800 0.140 0.000 2.245 6 Q HA 0.593 4.933 4.340 -0.000 0.000 0.256 6 Q C -0.772 175.313 176.000 0.141 0.000 0.942 6 Q CA -0.433 55.475 55.803 0.174 0.000 0.896 6 Q CB 1.190 30.042 28.738 0.191 0.000 1.272 6 Q HN 0.583 nan 8.270 nan 0.000 0.442 7 T N 4.113 118.756 114.554 0.149 0.000 3.041 7 T HA 0.432 4.782 4.350 -0.000 0.000 0.321 7 T C -2.596 172.154 174.700 0.085 0.000 1.184 7 T CA -1.028 61.133 62.100 0.101 0.000 1.050 7 T CB 1.781 70.699 68.868 0.083 0.000 1.159 7 T HN 0.427 nan 8.240 nan 0.000 0.469 8 P HA 0.457 nan 4.420 nan 0.000 0.302 8 P C 0.387 177.719 177.300 0.054 0.000 1.307 8 P CA -0.582 62.547 63.100 0.047 0.000 0.754 8 P CB 0.685 32.402 31.700 0.028 0.000 1.298 9 L N -1.644 119.606 121.223 0.044 0.000 2.202 9 L HA 0.170 4.510 4.340 -0.000 0.000 0.205 9 L C 0.787 177.678 176.870 0.034 0.000 1.083 9 L CA 1.667 56.532 54.840 0.042 0.000 0.790 9 L CB -0.706 41.376 42.059 0.039 0.000 0.942 9 L HN 0.176 nan 8.230 nan 0.000 0.452 10 S N 0.246 115.964 115.700 0.030 0.000 2.561 10 S HA 0.593 5.063 4.470 -0.000 0.000 0.303 10 S C -1.083 173.529 174.600 0.020 0.000 1.110 10 S CA -0.362 57.854 58.200 0.027 0.000 1.034 10 S CB 2.102 65.316 63.200 0.023 0.000 1.010 10 S HN -0.005 nan 8.310 nan 0.000 0.482 11 L N 5.874 127.108 121.223 0.018 0.000 2.384 11 L HA 0.572 4.912 4.340 -0.000 0.000 0.261 11 L C -2.990 173.883 176.870 0.004 0.000 1.024 11 L CA -2.001 52.840 54.840 0.002 0.000 0.899 11 L CB 0.842 42.890 42.059 -0.018 0.000 1.243 11 L HN 0.259 nan 8.230 nan 0.000 0.449 12 P HA 0.395 nan 4.420 nan 0.000 0.281 12 P C -0.968 176.329 177.300 -0.005 0.000 1.252 12 P CA -0.146 62.957 63.100 0.005 0.000 0.778 12 P CB 1.364 33.067 31.700 0.006 0.000 0.895 13 V N 0.295 120.207 119.914 -0.004 0.000 3.158 13 V HA 0.760 4.880 4.120 -0.000 0.000 0.311 13 V C -0.565 175.523 176.094 -0.009 0.000 1.181 13 V CA -0.877 61.415 62.300 -0.014 0.000 1.054 13 V CB 2.162 33.970 31.823 -0.025 0.000 1.085 13 V HN 0.292 nan 8.190 nan 0.000 0.446 14 S N 1.407 117.098 115.700 -0.016 0.000 2.501 14 S HA 0.695 5.165 4.470 -0.000 0.000 0.301 14 S C -0.363 174.227 174.600 -0.017 0.000 1.096 14 S CA -0.645 57.548 58.200 -0.012 0.000 1.063 14 S CB 1.306 64.498 63.200 -0.014 0.000 1.042 14 S HN 0.741 nan 8.310 nan 0.000 0.494 15 L N 2.517 123.733 121.223 -0.011 0.000 2.559 15 L HA 0.259 4.599 4.340 -0.000 0.000 0.274 15 L C 1.475 178.331 176.870 -0.023 0.000 1.205 15 L CA 0.705 55.537 54.840 -0.014 0.000 0.907 15 L CB -0.338 41.718 42.059 -0.005 0.000 1.153 15 L HN 1.126 nan 8.230 nan 0.000 0.490 16 G N 1.935 110.714 108.800 -0.035 0.000 2.176 16 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.232 16 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.232 16 G C -0.162 174.708 174.900 -0.049 0.000 0.986 16 G CA -0.132 44.943 45.100 -0.042 0.000 0.643 16 G HN 0.647 nan 8.290 nan 0.000 0.522 17 D N 0.091 120.460 120.400 -0.052 0.000 2.277 17 D HA 0.542 5.182 4.640 -0.000 0.000 0.250 17 D C 0.530 176.784 176.300 -0.077 0.000 1.032 17 D CA -0.348 53.619 54.000 -0.056 0.000 0.947 17 D CB 0.847 41.620 40.800 -0.046 0.000 1.159 17 D HN 0.391 nan 8.370 nan 0.000 0.460 18 Q N 0.204 119.957 119.800 -0.077 0.000 2.382 18 Q HA 0.564 4.904 4.340 -0.000 0.000 0.229 18 Q C -1.488 174.451 176.000 -0.102 0.000 1.006 18 Q CA -0.581 55.163 55.803 -0.097 0.000 0.916 18 Q CB 0.779 29.466 28.738 -0.085 0.000 1.235 18 Q HN 0.516 nan 8.270 nan 0.000 0.512 19 A N 1.740 124.482 122.820 -0.129 0.000 2.540 19 A HA 0.574 4.894 4.320 -0.000 0.000 0.297 19 A C -1.458 176.026 177.584 -0.166 0.000 1.056 19 A CA -0.612 51.344 52.037 -0.136 0.000 0.700 19 A CB 2.122 21.032 19.000 -0.150 0.000 1.280 19 A HN 0.581 nan 8.150 nan 0.000 0.398 20 S N 1.060 116.673 115.700 -0.144 0.000 2.521 20 S HA 0.765 5.235 4.470 -0.000 0.000 0.295 20 S C -0.619 173.888 174.600 -0.154 0.000 1.098 20 S CA -0.347 57.759 58.200 -0.157 0.000 0.999 20 S CB 1.032 64.171 63.200 -0.102 0.000 1.034 20 S HN 0.558 nan 8.310 nan 0.000 0.483 21 I N 2.399 122.840 120.570 -0.215 0.000 2.646 21 I HA 0.544 4.714 4.170 -0.000 0.000 0.299 21 I C -0.041 176.053 176.117 -0.039 0.000 1.036 21 I CA -0.497 60.719 61.300 -0.141 0.000 1.074 21 I CB 2.277 40.136 38.000 -0.235 0.000 1.258 21 I HN 0.700 nan 8.210 nan 0.000 0.430 22 S N 3.588 119.378 115.700 0.150 0.000 2.599 22 S HA 0.725 5.195 4.470 -0.000 0.000 0.294 22 S C -0.933 173.918 174.600 0.419 0.000 1.094 22 S CA -0.643 57.721 58.200 0.273 0.000 0.931 22 S CB 1.970 65.261 63.200 0.152 0.000 1.093 22 S HN 0.640 nan 8.310 nan 0.000 0.488 23 c N 0.855 119.722 118.600 0.445 0.000 2.771 23 c HA 0.874 5.444 4.570 -0.000 0.000 0.333 23 c C -0.616 173.625 174.090 0.252 0.000 1.267 23 c CA -0.615 55.914 56.329 0.334 0.000 1.721 23 c CB 1.778 44.386 42.510 0.163 0.000 2.222 23 c HN 0.923 nan 8.230 nan 0.000 0.485 24 R N 1.155 121.770 120.500 0.192 0.000 2.542 24 R HA 0.337 4.677 4.340 -0.000 0.000 0.284 24 R C -0.828 175.561 176.300 0.148 0.000 1.167 24 R CA 0.091 56.288 56.100 0.162 0.000 1.000 24 R CB 2.098 32.461 30.300 0.105 0.000 1.229 24 R HN 1.015 nan 8.270 nan 0.000 0.416 25 S N 0.451 116.262 115.700 0.185 0.000 2.632 25 S HA 0.164 4.634 4.470 -0.000 0.000 0.271 25 S C 1.214 175.873 174.600 0.098 0.000 1.260 25 S CA -0.165 58.116 58.200 0.135 0.000 1.010 25 S CB 1.679 64.983 63.200 0.175 0.000 0.965 25 S HN 0.610 nan 8.310 nan 0.000 0.534 26 S N 0.429 116.173 115.700 0.073 0.000 2.478 26 S HA 0.029 4.499 4.470 -0.000 0.000 0.222 26 S C 1.392 176.022 174.600 0.050 0.000 1.008 26 S CA 0.555 58.788 58.200 0.055 0.000 0.928 26 S CB -0.511 62.714 63.200 0.042 0.000 0.781 26 S HN 1.197 nan 8.310 nan 0.000 0.518 27 S N 1.386 117.135 115.700 0.081 0.000 2.648 27 S HA 0.089 4.559 4.470 -0.000 0.000 0.270 27 S C 1.152 175.779 174.600 0.046 0.000 1.080 27 S CA 0.197 58.440 58.200 0.071 0.000 1.159 27 S CB -0.702 62.547 63.200 0.081 0.000 1.091 27 S HN 0.535 nan 8.310 nan 0.000 0.605 28 N N 1.860 120.588 118.700 0.046 0.000 2.461 28 N HA 0.313 5.053 4.740 -0.000 0.000 0.188 28 N C 1.388 176.897 175.510 -0.002 0.000 1.134 28 N CA 1.144 54.216 53.050 0.037 0.000 0.878 28 N CB -0.151 38.382 38.487 0.075 0.000 0.972 28 N HN 0.786 nan 8.380 nan 0.000 0.456 29 G N -0.613 108.168 108.800 -0.033 0.000 2.284 29 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 29 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 29 G C -0.144 174.677 174.900 -0.132 0.000 1.009 29 G CA -0.175 44.891 45.100 -0.057 0.000 0.625 29 G HN 0.446 nan 8.290 nan 0.000 0.501 30 N N 0.968 119.520 118.700 -0.247 0.000 2.467 30 N HA 0.441 5.181 4.740 -0.000 0.000 0.262 30 N C -0.639 174.533 175.510 -0.563 0.000 1.234 30 N CA 0.729 53.504 53.050 -0.458 0.000 0.952 30 N CB 0.861 38.874 38.487 -0.791 0.000 1.158 30 N HN 0.157 nan 8.380 nan 0.000 0.463 31 T N 2.150 116.413 114.554 -0.484 0.000 2.893 31 T HA 0.217 4.567 4.350 -0.000 0.000 0.324 31 T C -0.406 174.048 174.700 -0.410 0.000 1.082 31 T CA -0.360 61.521 62.100 -0.365 0.000 0.983 31 T CB -0.247 68.534 68.868 -0.145 0.000 1.005 31 T HN 0.244 nan 8.240 nan 0.000 0.475 32 Y N 3.289 123.460 120.300 -0.214 0.000 2.724 32 Y HA 0.382 4.932 4.550 0.000 0.000 0.354 32 Y C 0.178 175.893 175.900 -0.309 0.000 1.270 32 Y CA -1.085 56.888 58.100 -0.212 0.000 1.902 32 Y CB -0.353 37.962 38.460 -0.242 0.000 1.981 32 Y HN 0.471 nan 8.280 nan 0.000 0.428 33 L N 3.030 124.122 121.223 -0.217 0.000 2.280 33 L HA 0.455 4.795 4.340 -0.000 0.000 0.287 33 L C -0.401 176.350 176.870 -0.198 0.000 1.023 33 L CA -0.156 54.450 54.840 -0.390 0.000 0.819 33 L CB 0.535 42.129 42.059 -0.775 0.000 1.212 33 L HN 0.375 nan 8.230 nan 0.000 0.420 34 E N 3.225 123.346 120.200 -0.132 0.000 2.339 34 E HA 0.413 4.763 4.350 -0.000 0.000 0.262 34 E C -1.665 174.802 176.600 -0.222 0.000 0.934 34 E CA -0.826 55.547 56.400 -0.044 0.000 0.802 34 E CB 1.473 31.228 29.700 0.093 0.000 1.275 34 E HN 0.446 nan 8.360 nan 0.000 0.427 35 W N 0.192 121.418 121.300 -0.124 0.000 2.736 35 W HA 0.446 5.106 4.660 -0.000 0.000 0.335 35 W C -1.017 175.286 176.519 -0.361 0.000 1.059 35 W CA -0.408 56.919 57.345 -0.030 0.000 1.226 35 W CB 1.302 30.797 29.460 0.058 0.000 1.416 35 W HN 0.436 nan 8.180 nan 0.000 0.505 36 Y N 2.203 122.757 120.300 0.423 0.000 2.570 36 Y HA 0.679 5.229 4.550 -0.000 0.000 0.345 36 Y C -0.683 175.291 175.900 0.124 0.000 1.014 36 Y CA -1.376 56.860 58.100 0.226 0.000 1.063 36 Y CB 1.871 40.446 38.460 0.191 0.000 1.272 36 Y HN 0.146 nan 8.280 nan 0.000 0.477 37 L N 2.646 123.910 121.223 0.067 0.000 2.404 37 L HA 0.480 4.820 4.340 -0.000 0.000 0.272 37 L C -1.220 175.591 176.870 -0.099 0.000 0.980 37 L CA -0.605 54.070 54.840 -0.276 0.000 0.836 37 L CB 1.865 43.647 42.059 -0.463 0.000 1.238 37 L HN 0.722 nan 8.230 nan 0.000 0.408 38 Q N 4.565 124.325 119.800 -0.066 0.000 2.394 38 Q HA 0.411 4.751 4.340 -0.000 0.000 0.259 38 Q C -0.944 175.036 176.000 -0.033 0.000 1.021 38 Q CA -0.557 55.245 55.803 -0.000 0.000 0.805 38 Q CB 0.923 29.718 28.738 0.095 0.000 1.226 38 Q HN 0.647 nan 8.270 nan 0.000 0.476 39 K N 4.130 124.512 120.400 -0.031 0.000 2.202 39 K HA 0.273 4.593 4.320 -0.000 0.000 0.264 39 K C -2.233 174.368 176.600 0.002 0.000 1.010 39 K CA -1.715 54.564 56.287 -0.012 0.000 0.940 39 K CB 0.455 32.955 32.500 -0.000 0.000 0.983 39 K HN 0.519 nan 8.250 nan 0.000 0.475 40 P HA -0.145 nan 4.420 nan 0.000 0.256 40 P C 0.557 177.861 177.300 0.007 0.000 1.173 40 P CA 0.994 64.101 63.100 0.012 0.000 0.768 40 P CB 0.347 32.057 31.700 0.017 0.000 0.758 41 G N 2.435 111.236 108.800 0.002 0.000 2.267 41 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.257 41 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.257 41 G C 0.246 175.141 174.900 -0.008 0.000 0.998 41 G CA -0.038 45.060 45.100 -0.003 0.000 0.620 41 G HN 0.594 nan 8.290 nan 0.000 0.529 42 Q N 0.478 120.273 119.800 -0.007 0.000 2.185 42 Q HA 0.602 4.942 4.340 -0.000 0.000 0.225 42 Q C 0.648 176.634 176.000 -0.023 0.000 0.983 42 Q CA 0.088 55.884 55.803 -0.011 0.000 0.950 42 Q CB 1.217 29.953 28.738 -0.004 0.000 1.176 42 Q HN 0.598 nan 8.270 nan 0.000 0.510 43 S N -0.086 115.597 115.700 -0.028 0.000 2.646 43 S HA 0.509 4.979 4.470 -0.000 0.000 0.276 43 S C -2.508 172.069 174.600 -0.038 0.000 1.222 43 S CA -1.467 56.704 58.200 -0.048 0.000 1.014 43 S CB 0.956 64.124 63.200 -0.053 0.000 0.991 43 S HN 0.254 nan 8.310 nan 0.000 0.533 44 P HA 0.209 nan 4.420 nan 0.000 0.269 44 P C -0.823 176.511 177.300 0.056 0.000 1.211 44 P CA -0.077 63.019 63.100 -0.007 0.000 0.781 44 P CB 0.287 31.924 31.700 -0.104 0.000 0.877 45 K N 1.183 121.659 120.400 0.127 0.000 2.427 45 K HA 0.431 4.751 4.320 -0.000 0.000 0.252 45 K C -0.824 175.828 176.600 0.086 0.000 0.931 45 K CA -0.874 55.469 56.287 0.093 0.000 0.793 45 K CB 1.793 34.307 32.500 0.023 0.000 1.211 45 K HN 0.357 nan 8.250 nan 0.000 0.426 46 L N 5.385 126.580 121.223 -0.046 0.000 2.360 46 L HA 0.140 4.480 4.340 -0.000 0.000 0.276 46 L C 0.086 176.828 176.870 -0.213 0.000 1.121 46 L CA 0.126 54.740 54.840 -0.377 0.000 0.845 46 L CB 0.413 42.123 42.059 -0.581 0.000 1.143 46 L HN 0.757 nan 8.230 nan 0.000 0.452 47 L N 5.607 126.681 121.223 -0.247 0.000 2.453 47 L HA 0.274 4.614 4.340 -0.000 0.000 0.190 47 L C 0.041 176.950 176.870 0.066 0.000 1.093 47 L CA 0.192 54.974 54.840 -0.097 0.000 0.834 47 L CB 0.358 42.319 42.059 -0.163 0.000 1.090 47 L HN 0.476 nan 8.230 nan 0.000 0.489 48 I N -0.360 120.257 120.570 0.078 0.000 2.582 48 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 48 I C -1.090 175.117 176.117 0.150 0.000 1.066 48 I CA -0.622 60.762 61.300 0.141 0.000 1.053 48 I CB 1.787 39.925 38.000 0.231 0.000 1.241 48 I HN 0.051 nan 8.210 nan 0.000 0.421 49 Y N 2.096 122.445 120.300 0.082 0.000 2.598 49 Y HA 0.569 5.119 4.550 0.000 0.000 0.340 49 Y C 0.335 176.284 175.900 0.081 0.000 1.038 49 Y CA -1.494 56.642 58.100 0.060 0.000 1.100 49 Y CB 1.066 39.564 38.460 0.063 0.000 1.281 49 Y HN 0.534 nan 8.280 nan 0.000 0.488 50 K N 1.625 122.145 120.400 0.201 0.000 3.278 50 K HA -0.169 4.151 4.320 -0.000 0.000 0.270 50 K C -0.323 176.262 176.600 -0.023 0.000 0.955 50 K CA 0.903 57.226 56.287 0.061 0.000 0.723 50 K CB -1.443 31.125 32.500 0.113 0.000 1.382 50 K HN 0.854 nan 8.250 nan 0.000 0.461 51 V N -1.328 118.577 119.914 -0.014 0.000 5.820 51 V HA -0.340 3.780 4.120 -0.000 0.000 0.300 51 V C 0.904 177.054 176.094 0.094 0.000 0.585 51 V CA 1.838 64.182 62.300 0.074 0.000 0.629 51 V CB -1.940 29.969 31.823 0.144 0.000 0.291 51 V HN 0.935 nan 8.190 nan 0.000 0.887 52 S N -2.066 113.659 115.700 0.043 0.000 3.857 52 S HA -0.089 4.381 4.470 -0.000 0.000 0.140 52 S C 0.008 174.545 174.600 -0.105 0.000 0.889 52 S CA 0.385 58.590 58.200 0.008 0.000 0.957 52 S CB -0.734 62.483 63.200 0.029 0.000 0.735 52 S HN 0.732 nan 8.310 nan 0.000 0.714 53 N N 2.612 121.132 118.700 -0.300 0.000 2.439 53 N HA 0.255 4.995 4.740 -0.000 0.000 0.249 53 N C -0.344 174.901 175.510 -0.442 0.000 1.003 53 N CA -0.333 52.406 53.050 -0.520 0.000 0.942 53 N CB 1.346 39.160 38.487 -1.122 0.000 1.115 53 N HN 0.459 nan 8.380 nan 0.000 0.505 54 R N 2.949 123.375 120.500 -0.124 0.000 2.370 54 R HA 0.052 4.392 4.340 -0.000 0.000 0.309 54 R C -0.307 176.112 176.300 0.199 0.000 1.059 54 R CA -0.333 55.799 56.100 0.054 0.000 0.981 54 R CB 0.122 30.468 30.300 0.077 0.000 0.972 54 R HN 0.290 nan 8.270 nan 0.000 0.437 55 F N 4.037 124.093 119.950 0.178 0.000 2.563 55 F HA 0.011 4.538 4.527 -0.000 0.000 0.363 55 F C 0.250 176.136 175.800 0.144 0.000 1.123 55 F CA 0.178 58.343 58.000 0.276 0.000 1.307 55 F CB 0.668 39.785 39.000 0.194 0.000 1.115 55 F HN 0.667 nan 8.300 nan 0.000 0.592 56 S N 3.638 118.967 115.700 -0.619 0.000 2.546 56 S HA 0.400 4.870 4.470 -0.000 0.000 0.290 56 S C 1.014 175.392 174.600 -0.369 0.000 1.290 56 S CA -0.095 57.833 58.200 -0.454 0.000 1.069 56 S CB 0.486 63.400 63.200 -0.477 0.000 0.846 56 S HN 1.842 nan 8.310 nan 0.000 0.495 57 G N 1.341 110.060 108.800 -0.134 0.000 2.213 57 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.236 57 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.236 57 G C 0.035 174.958 174.900 0.038 0.000 0.991 57 G CA -0.149 44.924 45.100 -0.043 0.000 0.629 57 G HN 1.166 nan 8.290 nan 0.000 0.517 58 V N 2.609 122.563 119.914 0.066 0.000 2.583 58 V HA 0.427 4.547 4.120 -0.000 0.000 0.287 58 V C -1.385 174.819 176.094 0.183 0.000 1.051 58 V CA -1.242 61.133 62.300 0.124 0.000 1.010 58 V CB 1.183 33.079 31.823 0.121 0.000 0.988 58 V HN 0.150 nan 8.190 nan 0.000 0.478 59 P HA 0.046 nan 4.420 nan 0.000 0.264 59 P C 0.071 177.523 177.300 0.253 0.000 1.193 59 P CA -0.066 63.188 63.100 0.257 0.000 0.763 59 P CB 0.294 32.178 31.700 0.306 0.000 0.810 60 D N 2.520 122.991 120.400 0.117 0.000 2.358 60 D HA -0.130 4.509 4.640 -0.000 0.000 0.241 60 D C 0.994 177.303 176.300 0.015 0.000 1.094 60 D CA 0.382 54.429 54.000 0.078 0.000 0.907 60 D CB -0.404 40.419 40.800 0.039 0.000 0.893 60 D HN 0.429 nan 8.370 nan 0.000 0.528 61 R N -0.964 119.501 120.500 -0.058 0.000 2.297 61 R HA 0.170 4.510 4.340 -0.000 0.000 0.197 61 R C -0.312 175.784 176.300 -0.341 0.000 0.943 61 R CA -0.156 55.808 56.100 -0.227 0.000 1.038 61 R CB -0.273 29.829 30.300 -0.330 0.000 0.957 61 R HN 0.035 nan 8.270 nan 0.000 0.484 62 F N 1.844 121.785 119.950 -0.014 0.000 2.399 62 F HA 0.416 4.942 4.527 -0.000 0.000 0.334 62 F C 0.344 176.120 175.800 -0.040 0.000 1.097 62 F CA -0.379 57.603 58.000 -0.030 0.000 1.076 62 F CB 1.836 40.846 39.000 0.017 0.000 1.162 62 F HN 0.039 nan 8.300 nan 0.000 0.495 63 S N 0.497 116.261 115.700 0.107 0.000 2.537 63 S HA 0.842 5.312 4.470 -0.000 0.000 0.271 63 S C -0.807 173.784 174.600 -0.015 0.000 1.148 63 S CA -0.960 57.262 58.200 0.038 0.000 0.868 63 S CB 1.434 64.635 63.200 0.000 0.000 1.115 63 S HN 0.963 nan 8.310 nan 0.000 0.461 64 G N 0.289 109.102 108.800 0.021 0.000 2.533 64 G HA2 0.841 4.801 3.960 -0.000 0.000 0.304 64 G HA3 0.841 4.801 3.960 -0.000 0.000 0.304 64 G C -0.698 174.266 174.900 0.106 0.000 1.263 64 G CA -0.406 44.728 45.100 0.057 0.000 0.964 64 G HN 1.723 nan 8.290 nan 0.000 0.479 65 S N -1.120 114.683 115.700 0.171 0.000 2.636 65 S HA 0.950 5.420 4.470 -0.000 0.000 0.268 65 S C -0.238 174.493 174.600 0.217 0.000 1.159 65 S CA 0.036 58.328 58.200 0.154 0.000 0.815 65 S CB 1.579 64.817 63.200 0.064 0.000 1.130 65 S HN 2.566 nan 8.310 nan 0.000 0.471 66 G N -0.348 108.515 108.800 0.105 0.000 2.361 66 G HA2 0.495 4.455 3.960 -0.000 0.000 0.305 66 G HA3 0.495 4.455 3.960 -0.000 0.000 0.305 66 G C -1.279 173.514 174.900 -0.179 0.000 1.367 66 G CA -0.083 44.967 45.100 -0.083 0.000 0.951 66 G HN 1.452 nan 8.290 nan 0.000 0.615 67 S N -1.268 114.177 115.700 -0.426 0.000 2.543 67 S HA 0.780 5.250 4.470 -0.000 0.000 0.274 67 S C 0.826 175.212 174.600 -0.357 0.000 1.149 67 S CA 0.952 58.987 58.200 -0.274 0.000 0.866 67 S CB 1.191 64.313 63.200 -0.130 0.000 1.111 67 S HN 2.797 nan 8.310 nan 0.000 0.457 68 G N 2.267 110.958 108.800 -0.182 0.000 2.846 68 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.317 68 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.317 68 G C 0.746 175.572 174.900 -0.124 0.000 1.210 68 G CA 1.637 46.671 45.100 -0.111 0.000 0.972 68 G HN 1.762 nan 8.290 nan 0.000 0.567 69 T N -2.393 112.051 114.554 -0.184 0.000 3.170 69 T HA 0.504 4.854 4.350 -0.000 0.000 0.288 69 T C -0.316 174.264 174.700 -0.200 0.000 0.992 69 T CA 0.857 62.924 62.100 -0.054 0.000 0.909 69 T CB 0.831 69.725 68.868 0.043 0.000 1.133 69 T HN 0.369 nan 8.240 nan 0.000 0.530 70 D N 1.201 121.268 120.400 -0.555 0.000 2.381 70 D HA 0.594 5.234 4.640 -0.000 0.000 0.235 70 D C -1.285 174.606 176.300 -0.681 0.000 1.068 70 D CA -0.408 53.356 54.000 -0.393 0.000 0.832 70 D CB 0.873 41.545 40.800 -0.213 0.000 1.101 70 D HN 0.266 nan 8.370 nan 0.000 0.515 71 F N 0.620 120.655 119.950 0.142 0.000 2.540 71 F HA 0.471 4.998 4.527 0.000 0.000 0.317 71 F C 0.491 176.493 175.800 0.337 0.000 1.104 71 F CA -0.714 57.424 58.000 0.230 0.000 0.913 71 F CB 2.237 41.384 39.000 0.246 0.000 1.170 71 F HN -0.088 nan 8.300 nan 0.000 0.450 72 T N 4.480 119.267 114.554 0.389 0.000 2.841 72 T HA 0.460 4.810 4.350 -0.000 0.000 0.283 72 T C -1.327 173.332 174.700 -0.068 0.000 1.000 72 T CA -0.608 61.590 62.100 0.165 0.000 0.977 72 T CB 1.700 70.593 68.868 0.041 0.000 0.979 72 T HN 0.453 nan 8.240 nan 0.000 0.446 73 L N 3.499 124.403 121.223 -0.531 0.000 2.305 73 L HA 0.610 4.950 4.340 -0.000 0.000 0.284 73 L C -0.652 175.939 176.870 -0.466 0.000 1.013 73 L CA -0.626 53.700 54.840 -0.857 0.000 0.819 73 L CB 1.164 42.041 42.059 -1.970 0.000 1.227 73 L HN 0.447 nan 8.230 nan 0.000 0.417 74 K N 5.175 125.410 120.400 -0.274 0.000 2.221 74 K HA 0.504 4.824 4.320 -0.000 0.000 0.258 74 K C -1.321 175.162 176.600 -0.196 0.000 0.944 74 K CA -0.663 55.501 56.287 -0.205 0.000 0.823 74 K CB 1.751 34.168 32.500 -0.138 0.000 1.113 74 K HN 0.525 nan 8.250 nan 0.000 0.431 75 I N 2.952 123.375 120.570 -0.245 0.000 2.411 75 I HA 0.103 4.273 4.170 -0.000 0.000 0.284 75 I C 1.276 177.237 176.117 -0.260 0.000 1.012 75 I CA -0.123 60.967 61.300 -0.350 0.000 1.119 75 I CB 1.722 39.480 38.000 -0.402 0.000 1.261 75 I HN 0.650 nan 8.210 nan 0.000 0.448 76 S N 4.836 120.394 115.700 -0.237 0.000 2.406 76 S HA 0.007 4.477 4.470 -0.000 0.000 0.228 76 S C 1.148 175.659 174.600 -0.149 0.000 1.020 76 S CA 0.505 58.608 58.200 -0.162 0.000 0.965 76 S CB -0.009 63.114 63.200 -0.129 0.000 0.798 76 S HN 0.612 nan 8.310 nan 0.000 0.488 77 R N 1.004 121.396 120.500 -0.180 0.000 2.680 77 R HA 0.428 4.768 4.340 -0.000 0.000 0.278 77 R C -1.683 174.528 176.300 -0.147 0.000 1.582 77 R CA -0.346 55.673 56.100 -0.135 0.000 1.177 77 R CB 1.227 31.464 30.300 -0.105 0.000 1.232 77 R HN 0.138 nan 8.270 nan 0.000 0.528 78 V N 4.541 124.379 119.914 -0.127 0.000 2.509 78 V HA -0.001 4.119 4.120 -0.000 0.000 0.297 78 V C 0.430 176.496 176.094 -0.047 0.000 1.014 78 V CA 0.620 62.863 62.300 -0.095 0.000 1.127 78 V CB 0.543 32.328 31.823 -0.063 0.000 0.925 78 V HN 0.623 nan 8.190 nan 0.000 0.480 79 E N 3.281 123.468 120.200 -0.021 0.000 2.222 79 E HA 0.526 4.876 4.350 -0.000 0.000 0.267 79 E C 1.075 177.701 176.600 0.044 0.000 0.963 79 E CA -0.142 56.265 56.400 0.011 0.000 0.837 79 E CB 1.822 31.536 29.700 0.023 0.000 1.183 79 E HN 0.554 nan 8.360 nan 0.000 0.403 80 A N 1.984 124.828 122.820 0.039 0.000 1.917 80 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 80 A C 1.734 179.359 177.584 0.069 0.000 1.182 80 A CA 2.281 54.347 52.037 0.048 0.000 0.633 80 A CB -0.704 18.317 19.000 0.036 0.000 0.819 80 A HN 0.736 nan 8.150 nan 0.000 0.448 81 E N -0.484 119.762 120.200 0.077 0.000 2.409 81 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 81 E C 0.293 176.980 176.600 0.146 0.000 1.024 81 E CA 1.140 57.598 56.400 0.096 0.000 0.861 81 E CB -0.251 29.505 29.700 0.093 0.000 0.788 81 E HN 0.499 nan 8.360 nan 0.000 0.521 82 D N 0.788 121.298 120.400 0.184 0.000 2.340 82 D HA 0.096 4.736 4.640 -0.000 0.000 0.220 82 D C 0.321 176.798 176.300 0.296 0.000 1.039 82 D CA 0.157 54.345 54.000 0.314 0.000 0.866 82 D CB 0.134 41.129 40.800 0.325 0.000 0.913 82 D HN 0.244 nan 8.370 nan 0.000 0.523 83 L N 0.629 121.960 121.223 0.180 0.000 2.410 83 L HA 0.420 4.760 4.340 -0.000 0.000 0.273 83 L C 1.247 178.189 176.870 0.120 0.000 1.152 83 L CA 0.188 55.122 54.840 0.158 0.000 0.855 83 L CB 0.797 42.915 42.059 0.097 0.000 1.129 83 L HN 0.069 nan 8.230 nan 0.000 0.463 84 G N 2.339 111.220 108.800 0.134 0.000 2.367 84 G HA2 0.255 4.215 3.960 -0.000 0.000 0.272 84 G HA3 0.255 4.215 3.960 -0.000 0.000 0.272 84 G C -1.771 173.153 174.900 0.040 0.000 1.271 84 G CA -0.691 44.431 45.100 0.038 0.000 0.893 84 G HN 0.271 nan 8.290 nan 0.000 0.485 85 V N 0.910 120.786 119.914 -0.063 0.000 2.417 85 V HA 0.590 4.710 4.120 -0.000 0.000 0.291 85 V C -1.086 174.876 176.094 -0.221 0.000 1.024 85 V CA -0.616 61.633 62.300 -0.086 0.000 0.861 85 V CB 0.960 32.726 31.823 -0.094 0.000 0.985 85 V HN 0.542 nan 8.190 nan 0.000 0.436 86 Y N 4.035 124.283 120.300 -0.088 0.000 2.342 86 Y HA 0.635 5.185 4.550 0.000 0.000 0.334 86 Y C -0.414 175.487 175.900 0.003 0.000 1.067 86 Y CA -0.580 57.573 58.100 0.089 0.000 1.128 86 Y CB 1.352 39.922 38.460 0.185 0.000 1.200 86 Y HN 0.531 nan 8.280 nan 0.000 0.464 87 Y N 1.681 122.270 120.300 0.482 0.000 2.391 87 Y HA 0.480 5.029 4.550 -0.000 0.000 0.341 87 Y C 0.027 176.153 175.900 0.376 0.000 0.965 87 Y CA -1.328 57.020 58.100 0.412 0.000 1.067 87 Y CB 1.427 40.077 38.460 0.317 0.000 1.199 87 Y HN 0.785 nan 8.280 nan 0.000 0.450 88 c N 2.742 121.447 118.600 0.175 0.000 2.351 88 c HA 0.873 5.443 4.570 -0.000 0.000 0.359 88 c C -0.776 173.325 174.090 0.019 0.000 1.193 88 c CA -0.960 55.059 56.329 -0.517 0.000 2.270 88 c CB 0.390 42.261 42.510 -1.064 0.000 2.369 88 c HN 0.834 nan 8.230 nan 0.000 0.553 89 F N 2.662 122.428 119.950 -0.307 0.000 2.615 89 F HA 0.565 5.092 4.527 0.000 0.000 0.312 89 F C -1.153 174.429 175.800 -0.365 0.000 1.119 89 F CA -0.452 57.359 58.000 -0.314 0.000 0.979 89 F CB 1.609 40.394 39.000 -0.359 0.000 1.266 89 F HN 0.850 nan 8.300 nan 0.000 0.444 90 Q N 3.771 122.776 119.800 -1.325 0.000 2.333 90 Q HA 0.652 4.992 4.340 -0.000 0.000 0.265 90 Q C -0.550 174.491 176.000 -1.598 0.000 0.989 90 Q CA -0.606 54.531 55.803 -1.109 0.000 0.842 90 Q CB 1.745 30.123 28.738 -0.600 0.000 1.262 90 Q HN 0.896 nan 8.270 nan 0.000 0.451 91 G N 1.608 109.716 108.800 -1.153 0.000 4.222 91 G HA2 0.270 4.230 3.960 -0.000 0.000 0.301 91 G HA3 0.270 4.230 3.960 -0.000 0.000 0.301 91 G C 0.002 174.434 174.900 -0.780 0.000 1.171 91 G CA -0.237 44.148 45.100 -1.192 0.000 0.937 91 G HN 0.582 nan 8.290 nan 0.000 0.557 92 S N -0.362 115.061 115.700 -0.462 0.000 2.517 92 S HA 0.173 4.643 4.470 -0.000 0.000 0.228 92 S C 0.414 174.904 174.600 -0.183 0.000 1.060 92 S CA 0.278 58.299 58.200 -0.299 0.000 0.937 92 S CB 0.073 62.949 63.200 -0.539 0.000 0.840 92 S HN 0.585 nan 8.310 nan 0.000 0.546 93 H N 0.283 119.425 119.070 0.120 0.000 2.469 93 H HA 0.545 5.101 4.556 -0.000 0.000 0.342 93 H C -0.895 174.554 175.328 0.201 0.000 1.115 93 H CA -0.884 55.256 56.048 0.153 0.000 1.204 93 H CB 1.327 31.119 29.762 0.050 0.000 1.492 93 H HN -0.033 nan 8.280 nan 0.000 0.499 94 V N 4.754 124.768 119.914 0.166 0.000 2.498 94 V HA 0.148 4.268 4.120 -0.000 0.000 0.279 94 V C -1.567 174.495 176.094 -0.053 0.000 1.048 94 V CA -1.404 60.810 62.300 -0.143 0.000 0.967 94 V CB 0.633 32.322 31.823 -0.223 0.000 0.988 94 V HN 0.753 nan 8.190 nan 0.000 0.473 95 P HA 0.281 nan 4.420 nan 0.000 0.280 95 P C -1.134 176.146 177.300 -0.035 0.000 1.244 95 P CA -0.456 62.558 63.100 -0.143 0.000 0.784 95 P CB 0.436 32.095 31.700 -0.067 0.000 0.913 96 Y N 0.642 120.924 120.300 -0.030 0.000 2.497 96 Y HA 0.255 4.805 4.550 -0.000 0.000 0.334 96 Y C 1.302 177.157 175.900 -0.074 0.000 1.199 96 Y CA 0.022 58.052 58.100 -0.117 0.000 1.425 96 Y CB 0.087 38.566 38.460 0.032 0.000 1.291 96 Y HN 0.267 nan 8.280 nan 0.000 0.562 97 T N 4.252 118.744 114.554 -0.103 0.000 2.916 97 T HA 0.578 4.928 4.350 -0.000 0.000 0.298 97 T C -0.993 173.652 174.700 -0.092 0.000 1.031 97 T CA -0.661 61.413 62.100 -0.044 0.000 0.993 97 T CB 0.706 69.564 68.868 -0.016 0.000 1.045 97 T HN 0.216 nan 8.240 nan 0.000 0.454 98 F N 0.697 120.771 119.950 0.206 0.000 2.497 98 F HA 0.719 5.246 4.527 -0.000 0.000 0.331 98 F C 1.233 177.131 175.800 0.164 0.000 1.060 98 F CA -0.654 57.481 58.000 0.226 0.000 0.989 98 F CB 1.120 40.206 39.000 0.143 0.000 1.245 98 F HN 0.689 nan 8.300 nan 0.000 0.486 99 G N -0.330 108.722 108.800 0.421 0.000 2.580 99 G HA2 0.394 4.354 3.960 -0.000 0.000 0.278 99 G HA3 0.394 4.354 3.960 -0.000 0.000 0.278 99 G C 0.916 176.033 174.900 0.362 0.000 1.212 99 G CA -0.316 44.960 45.100 0.293 0.000 0.939 99 G HN 0.913 nan 8.290 nan 0.000 0.513 100 G N -1.461 107.484 108.800 0.242 0.000 2.598 100 G HA2 0.453 4.413 3.960 -0.000 0.000 0.215 100 G HA3 0.453 4.413 3.960 -0.000 0.000 0.215 100 G C 0.991 175.992 174.900 0.169 0.000 1.131 100 G CA 1.010 46.240 45.100 0.216 0.000 0.785 100 G HN 1.979 nan 8.290 nan 0.000 0.539 101 G N -1.954 106.869 108.800 0.038 0.000 2.712 101 G HA2 0.173 4.133 3.960 -0.000 0.000 0.686 101 G HA3 0.173 4.133 3.960 -0.000 0.000 0.686 101 G C -0.604 174.211 174.900 -0.141 0.000 1.181 101 G CA -0.371 44.472 45.100 -0.428 0.000 0.762 101 G HN 0.641 nan 8.290 nan 0.000 0.641 102 T N 1.834 116.329 114.554 -0.098 0.000 2.881 102 T HA 0.485 4.835 4.350 -0.000 0.000 0.291 102 T C 0.138 174.883 174.700 0.075 0.000 0.990 102 T CA -0.643 61.481 62.100 0.040 0.000 0.976 102 T CB 1.619 70.555 68.868 0.113 0.000 0.970 102 T HN 0.701 nan 8.240 nan 0.000 0.438 103 K N 3.817 124.248 120.400 0.052 0.000 2.273 103 K HA 0.361 4.681 4.320 -0.000 0.000 0.287 103 K C -0.624 176.034 176.600 0.098 0.000 1.089 103 K CA -0.683 55.648 56.287 0.074 0.000 0.909 103 K CB 0.285 32.810 32.500 0.041 0.000 1.123 103 K HN 0.366 nan 8.250 nan 0.000 0.473 104 L N 5.753 127.077 121.223 0.168 0.000 2.278 104 L HA 0.145 4.485 4.340 -0.000 0.000 0.287 104 L C 0.291 177.225 176.870 0.107 0.000 1.072 104 L CA 0.757 55.676 54.840 0.132 0.000 0.819 104 L CB 0.534 42.716 42.059 0.205 0.000 1.176 104 L HN 0.867 nan 8.230 nan 0.000 0.435 105 E N 3.188 123.425 120.200 0.063 0.000 3.859 105 E HA 0.378 4.728 4.350 -0.000 0.000 0.231 105 E C -0.857 175.764 176.600 0.034 0.000 1.100 105 E CA -0.763 55.667 56.400 0.050 0.000 0.872 105 E CB 0.337 30.062 29.700 0.041 0.000 2.962 105 E HN 0.137 nan 8.360 nan 0.000 0.546 106 K N 1.344 121.749 120.400 0.009 0.000 2.443 106 K HA 0.338 4.658 4.320 -0.000 0.000 0.252 106 K C -0.978 175.626 176.600 0.006 0.000 0.933 106 K CA -0.719 55.572 56.287 0.006 0.000 0.792 106 K CB 1.633 34.134 32.500 0.001 0.000 1.185 106 K HN 0.483 nan 8.250 nan 0.000 0.425 107 R N 0.000 120.504 120.500 0.006 0.000 2.786 107 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 107 R CA 0.000 56.103 56.100 0.006 0.000 0.921 107 R CB 0.000 30.304 30.300 0.007 0.000 0.687 107 R HN 0.000 nan 8.270 nan 0.000 0.535