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 3l7h_1_C DATA FIRST_RESID 5 DATA SEQUENCE VEETLKRIQS HKGVVGTIVV NNEGIPVKST LDNTTTVQYA GLMSQLADKA DATA SEQUENCE RSVVRDLDPS NDMTFLRVRS KKHEIMVAPD KDFILIVIQN 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.016 176.094 -0.130 0.000 1.182 5 V CA 0.000 62.158 62.300 -0.236 0.000 1.235 5 V CB 0.000 31.674 31.823 -0.249 0.000 1.184 6 E N 2.132 122.275 120.200 -0.095 0.000 2.108 6 E HA -0.327 4.023 4.350 -0.000 0.000 0.203 6 E C 1.697 178.265 176.600 -0.054 0.000 1.022 6 E CA 2.483 58.842 56.400 -0.067 0.000 0.823 6 E CB -0.569 29.102 29.700 -0.048 0.000 0.744 6 E HN 0.894 nan 8.360 nan 0.000 0.456 7 E N 0.707 120.881 120.200 -0.044 0.000 2.051 7 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 7 E C 2.263 178.841 176.600 -0.036 0.000 0.991 7 E CA 2.015 58.396 56.400 -0.032 0.000 0.799 7 E CB -0.452 29.236 29.700 -0.021 0.000 0.748 7 E HN 0.359 nan 8.360 nan 0.000 0.449 8 T N 1.103 115.629 114.554 -0.046 0.000 2.812 8 T HA -0.076 4.274 4.350 -0.000 0.000 0.264 8 T C 1.769 176.433 174.700 -0.061 0.000 1.042 8 T CA 0.591 62.660 62.100 -0.052 0.000 1.140 8 T CB -0.214 68.622 68.868 -0.055 0.000 0.870 8 T HN -0.040 nan 8.240 nan 0.000 0.445 9 L N 1.272 122.451 121.223 -0.072 0.000 1.961 9 L HA 0.083 4.423 4.340 -0.000 0.000 0.209 9 L C 2.481 179.317 176.870 -0.056 0.000 1.075 9 L CA 1.869 56.663 54.840 -0.077 0.000 0.749 9 L CB -0.602 41.399 42.059 -0.096 0.000 0.890 9 L HN 0.020 nan 8.230 nan 0.000 0.433 10 K N -0.714 119.657 120.400 -0.048 0.000 2.089 10 K HA -0.269 4.051 4.320 -0.000 0.000 0.210 10 K C 2.397 178.984 176.600 -0.022 0.000 1.048 10 K CA 1.857 58.124 56.287 -0.034 0.000 0.926 10 K CB -0.268 32.215 32.500 -0.030 0.000 0.714 10 K HN 0.212 nan 8.250 nan 0.000 0.448 11 R N 0.485 120.972 120.500 -0.022 0.000 2.083 11 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 11 R C 2.169 178.471 176.300 0.003 0.000 1.137 11 R CA 1.938 58.034 56.100 -0.008 0.000 0.951 11 R CB -0.301 29.990 30.300 -0.015 0.000 0.851 11 R HN 0.271 nan 8.270 nan 0.000 0.434 12 I N 0.825 121.378 120.570 -0.029 0.000 2.226 12 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 12 I C 2.184 178.303 176.117 0.003 0.000 1.100 12 I CA 1.489 62.763 61.300 -0.043 0.000 1.374 12 I CB -0.329 37.620 38.000 -0.085 0.000 1.057 12 I HN 0.342 nan 8.210 nan 0.000 0.413 13 Q N 0.251 120.044 119.800 -0.011 0.000 2.297 13 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 13 Q C 2.082 178.089 176.000 0.012 0.000 0.962 13 Q CA 1.568 57.365 55.803 -0.009 0.000 0.879 13 Q CB -0.191 28.530 28.738 -0.029 0.000 0.947 13 Q HN 0.522 nan 8.270 nan 0.000 0.462 14 S N -0.766 114.947 115.700 0.023 0.000 2.593 14 S HA -0.057 4.413 4.470 -0.000 0.000 0.217 14 S C 0.254 174.878 174.600 0.041 0.000 0.966 14 S CA -0.350 57.862 58.200 0.020 0.000 0.914 14 S CB -0.145 63.061 63.200 0.011 0.000 0.776 14 S HN 0.393 nan 8.310 nan 0.000 0.523 15 H N 2.492 121.543 119.070 -0.033 0.000 2.722 15 H HA 0.380 4.936 4.556 -0.000 0.000 0.328 15 H C -0.048 175.264 175.328 -0.026 0.000 1.067 15 H CA -0.190 55.839 56.048 -0.030 0.000 1.447 15 H CB 0.533 30.273 29.762 -0.036 0.000 1.469 15 H HN 0.167 nan 8.280 nan 0.000 0.544 16 K N 3.344 123.518 120.400 -0.378 0.000 2.530 16 K HA 0.004 4.324 4.320 -0.000 0.000 0.280 16 K C 1.166 177.715 176.600 -0.085 0.000 1.004 16 K CA 1.227 57.382 56.287 -0.220 0.000 1.071 16 K CB 0.226 32.575 32.500 -0.253 0.000 0.876 16 K HN 1.036 nan 8.250 nan 0.000 0.487 17 G N 1.189 109.978 108.800 -0.019 0.000 2.284 17 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.247 17 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.247 17 G C 0.190 175.121 174.900 0.050 0.000 1.012 17 G CA 0.064 45.181 45.100 0.028 0.000 0.618 17 G HN 0.462 nan 8.290 nan 0.000 0.521 18 V N 2.245 122.202 119.914 0.071 0.000 2.485 18 V HA 0.314 4.434 4.120 -0.000 0.000 0.287 18 V C 1.819 177.913 176.094 0.000 0.000 1.022 18 V CA 0.718 63.042 62.300 0.039 0.000 1.067 18 V CB 1.335 33.186 31.823 0.046 0.000 0.967 18 V HN 1.040 nan 8.190 nan 0.000 0.479 19 V N 1.964 121.864 119.914 -0.024 0.000 3.635 19 V HA 0.700 4.820 4.120 -0.000 0.000 0.266 19 V C 0.711 176.760 176.094 -0.074 0.000 1.316 19 V CA 0.767 63.045 62.300 -0.038 0.000 1.060 19 V CB 0.194 32.004 31.823 -0.022 0.000 0.820 19 V HN 0.913 nan 8.190 nan 0.000 0.447 20 G N -0.999 107.737 108.800 -0.106 0.000 2.673 20 G HA2 0.607 4.567 3.960 -0.000 0.000 0.292 20 G HA3 0.607 4.567 3.960 -0.000 0.000 0.292 20 G C -1.292 173.521 174.900 -0.145 0.000 1.450 20 G CA -0.054 44.959 45.100 -0.145 0.000 0.837 20 G HN 0.118 nan 8.290 nan 0.000 0.505 21 T N 0.228 114.700 114.554 -0.136 0.000 2.923 21 T HA 0.674 5.024 4.350 -0.000 0.000 0.311 21 T C -0.930 173.704 174.700 -0.109 0.000 1.183 21 T CA -0.343 61.689 62.100 -0.113 0.000 1.020 21 T CB 1.538 70.353 68.868 -0.088 0.000 1.165 21 T HN 0.566 nan 8.240 nan 0.000 0.482 22 I N 1.632 122.149 120.570 -0.089 0.000 2.692 22 I HA 0.523 4.693 4.170 -0.000 0.000 0.293 22 I C -1.071 175.018 176.117 -0.046 0.000 1.200 22 I CA -1.123 60.138 61.300 -0.066 0.000 1.036 22 I CB 2.411 40.383 38.000 -0.048 0.000 1.258 22 I HN 0.286 nan 8.210 nan 0.000 0.421 23 V N 6.180 126.063 119.914 -0.052 0.000 2.448 23 V HA 0.532 4.652 4.120 -0.000 0.000 0.295 23 V C -0.264 175.845 176.094 0.026 0.000 1.025 23 V CA -0.693 61.575 62.300 -0.054 0.000 0.859 23 V CB 2.052 33.756 31.823 -0.198 0.000 0.988 23 V HN 0.410 nan 8.190 nan 0.000 0.431 24 V N 4.603 124.588 119.914 0.118 0.000 2.555 24 V HA 0.473 4.593 4.120 -0.000 0.000 0.302 24 V C 0.020 176.289 176.094 0.292 0.000 1.038 24 V CA -0.876 61.517 62.300 0.154 0.000 0.887 24 V CB 2.083 33.968 31.823 0.103 0.000 0.991 24 V HN 1.061 nan 8.190 nan 0.000 0.434 25 N N 3.689 122.542 118.700 0.256 0.000 2.364 25 N HA 0.075 4.815 4.740 -0.000 0.000 0.264 25 N C 0.966 176.487 175.510 0.017 0.000 1.263 25 N CA -0.277 52.875 53.050 0.171 0.000 0.959 25 N CB 0.027 38.597 38.487 0.140 0.000 1.204 25 N HN 0.621 nan 8.380 nan 0.000 0.550 26 N N -0.622 118.017 118.700 -0.102 0.000 2.443 26 N HA -0.180 4.560 4.740 -0.000 0.000 0.184 26 N C 0.217 175.707 175.510 -0.033 0.000 1.037 26 N CA 1.065 54.067 53.050 -0.080 0.000 0.896 26 N CB -0.248 38.162 38.487 -0.128 0.000 0.959 26 N HN 0.746 nan 8.380 nan 0.000 0.442 27 E N -0.556 119.634 120.200 -0.017 0.000 2.474 27 E HA 0.138 4.488 4.350 -0.000 0.000 0.194 27 E C 0.517 177.124 176.600 0.013 0.000 1.041 27 E CA 0.277 56.676 56.400 -0.003 0.000 0.874 27 E CB 0.056 29.756 29.700 -0.001 0.000 0.914 27 E HN 0.585 nan 8.360 nan 0.000 0.498 28 G N 1.510 110.324 108.800 0.024 0.000 2.141 28 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.231 28 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.231 28 G C 0.207 175.134 174.900 0.044 0.000 0.984 28 G CA -0.281 44.841 45.100 0.036 0.000 0.660 28 G HN 0.152 nan 8.290 nan 0.000 0.525 29 I N 1.200 121.799 120.570 0.049 0.000 2.396 29 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 29 I C -1.988 174.168 176.117 0.066 0.000 0.999 29 I CA -2.323 59.007 61.300 0.050 0.000 1.310 29 I CB 1.024 39.051 38.000 0.045 0.000 1.404 29 I HN -0.161 nan 8.210 nan 0.000 0.496 30 P HA 0.082 nan 4.420 nan 0.000 0.268 30 P C 0.605 177.931 177.300 0.044 0.000 1.204 30 P CA 0.063 63.191 63.100 0.047 0.000 0.768 30 P CB 1.041 32.760 31.700 0.031 0.000 0.842 31 V N 2.285 122.221 119.914 0.037 0.000 3.048 31 V HA 0.173 4.293 4.120 -0.000 0.000 0.241 31 V C 0.611 176.688 176.094 -0.029 0.000 1.129 31 V CA 1.273 63.585 62.300 0.020 0.000 1.128 31 V CB -0.162 31.684 31.823 0.039 0.000 0.849 31 V HN 0.431 nan 8.190 nan 0.000 0.475 32 K N 0.365 120.733 120.400 -0.054 0.000 2.498 32 K HA 0.730 5.050 4.320 -0.000 0.000 0.254 32 K C -1.195 175.371 176.600 -0.057 0.000 0.933 32 K CA 0.019 56.266 56.287 -0.065 0.000 0.806 32 K CB 2.360 34.799 32.500 -0.102 0.000 1.301 32 K HN 0.149 nan 8.250 nan 0.000 0.432 33 S N -0.107 115.562 115.700 -0.052 0.000 2.543 33 S HA 0.227 4.697 4.470 -0.000 0.000 0.273 33 S C 0.410 174.976 174.600 -0.058 0.000 1.152 33 S CA -0.289 57.877 58.200 -0.056 0.000 0.910 33 S CB 0.939 64.115 63.200 -0.041 0.000 1.105 33 S HN 0.624 nan 8.310 nan 0.000 0.465 34 T N 2.452 116.962 114.554 -0.073 0.000 3.148 34 T HA 0.344 4.694 4.350 -0.000 0.000 0.253 34 T C 0.655 175.314 174.700 -0.067 0.000 1.134 34 T CA 0.245 62.305 62.100 -0.068 0.000 1.051 34 T CB -0.439 68.383 68.868 -0.076 0.000 0.959 34 T HN 0.431 nan 8.240 nan 0.000 0.525 35 L N 1.982 123.160 121.223 -0.075 0.000 2.331 35 L HA 0.507 4.847 4.340 -0.000 0.000 0.268 35 L C 0.149 177.001 176.870 -0.031 0.000 1.015 35 L CA -1.386 53.416 54.840 -0.065 0.000 0.807 35 L CB 1.022 43.020 42.059 -0.102 0.000 1.293 35 L HN 0.208 nan 8.230 nan 0.000 0.451 36 D N -0.323 120.069 120.400 -0.013 0.000 2.382 36 D HA -0.092 4.548 4.640 -0.000 0.000 0.240 36 D C 0.587 176.894 176.300 0.012 0.000 1.146 36 D CA -0.121 53.880 54.000 0.001 0.000 0.897 36 D CB 0.489 41.293 40.800 0.007 0.000 1.197 36 D HN 0.474 nan 8.370 nan 0.000 0.432 37 N N 0.958 119.666 118.700 0.012 0.000 2.061 37 N HA -0.197 4.543 4.740 -0.000 0.000 0.193 37 N C 1.384 176.912 175.510 0.030 0.000 1.030 37 N CA 2.175 55.236 53.050 0.018 0.000 0.856 37 N CB -0.369 38.127 38.487 0.015 0.000 1.023 37 N HN 0.556 nan 8.380 nan 0.000 0.424 38 T N -1.104 113.469 114.554 0.031 0.000 2.759 38 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 38 T C 1.688 176.424 174.700 0.061 0.000 1.042 38 T CA 1.811 63.934 62.100 0.038 0.000 1.140 38 T CB -0.592 68.295 68.868 0.032 0.000 0.864 38 T HN 0.349 nan 8.240 nan 0.000 0.455 39 T N 1.501 116.101 114.554 0.076 0.000 2.896 39 T HA -0.057 4.293 4.350 -0.000 0.000 0.263 39 T C 2.315 177.129 174.700 0.189 0.000 1.050 39 T CA 1.310 63.495 62.100 0.142 0.000 1.140 39 T CB -0.538 68.407 68.868 0.129 0.000 0.877 39 T HN 0.380 nan 8.240 nan 0.000 0.457 40 T N 2.226 116.839 114.554 0.098 0.000 2.652 40 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 40 T C 2.176 176.942 174.700 0.110 0.000 1.039 40 T CA 1.224 63.372 62.100 0.081 0.000 1.153 40 T CB -0.735 68.151 68.868 0.029 0.000 0.863 40 T HN 0.119 nan 8.240 nan 0.000 0.428 41 V N 1.450 121.411 119.914 0.078 0.000 2.278 41 V HA -0.287 3.833 4.120 -0.000 0.000 0.251 41 V C 2.674 178.808 176.094 0.067 0.000 1.062 41 V CA 1.968 64.306 62.300 0.062 0.000 1.038 41 V CB -0.693 31.156 31.823 0.043 0.000 0.646 41 V HN 0.509 nan 8.190 nan 0.000 0.447 42 Q N -1.466 118.379 119.800 0.075 0.000 2.020 42 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 42 Q C 2.270 178.267 176.000 -0.005 0.000 0.982 42 Q CA 2.327 58.140 55.803 0.018 0.000 0.838 42 Q CB -0.215 28.516 28.738 -0.012 0.000 0.899 42 Q HN 0.734 nan 8.270 nan 0.000 0.423 43 Y N -0.151 120.150 120.300 0.002 0.000 2.114 43 Y HA -0.247 4.303 4.550 0.000 0.000 0.284 43 Y C 2.367 178.268 175.900 0.002 0.000 1.143 43 Y CA 1.334 59.433 58.100 -0.003 0.000 1.135 43 Y CB -0.484 37.965 38.460 -0.018 0.000 0.980 43 Y HN 0.255 nan 8.280 nan 0.000 0.499 44 A N -0.023 122.909 122.820 0.187 0.000 1.892 44 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 44 A C 2.521 180.146 177.584 0.068 0.000 1.188 44 A CA 2.159 54.259 52.037 0.106 0.000 0.631 44 A CB -1.567 17.481 19.000 0.080 0.000 0.822 44 A HN 0.506 nan 8.150 nan 0.000 0.447 45 G N -0.674 108.156 108.800 0.049 0.000 2.394 45 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.214 45 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.214 45 G C 1.583 176.492 174.900 0.015 0.000 1.176 45 G CA 0.832 45.949 45.100 0.028 0.000 0.786 45 G HN 0.405 nan 8.290 nan 0.000 0.533 46 L N 0.013 121.233 121.223 -0.004 0.000 2.017 46 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 46 L C 3.059 179.929 176.870 -0.000 0.000 1.073 46 L CA 0.866 55.692 54.840 -0.023 0.000 0.745 46 L CB -0.361 41.651 42.059 -0.077 0.000 0.894 46 L HN 0.142 nan 8.230 nan 0.000 0.432 47 M N -0.647 118.966 119.600 0.023 0.000 2.159 47 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 47 M C 2.520 178.847 176.300 0.045 0.000 1.063 47 M CA 1.468 56.797 55.300 0.049 0.000 1.110 47 M CB -1.289 31.365 32.600 0.090 0.000 1.374 47 M HN 0.129 nan 8.290 nan 0.000 0.411 48 S N 0.346 116.071 115.700 0.043 0.000 2.368 48 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 48 S C 1.903 176.519 174.600 0.025 0.000 1.030 48 S CA 1.136 59.358 58.200 0.036 0.000 0.999 48 S CB -0.255 62.966 63.200 0.035 0.000 0.844 48 S HN 0.537 nan 8.310 nan 0.000 0.459 49 Q N 0.259 120.070 119.800 0.018 0.000 2.030 49 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 49 Q C 2.299 178.306 176.000 0.013 0.000 0.986 49 Q CA 1.364 57.174 55.803 0.012 0.000 0.843 49 Q CB -0.400 28.341 28.738 0.005 0.000 0.904 49 Q HN 0.350 nan 8.270 nan 0.000 0.420 50 L N 0.768 122.001 121.223 0.016 0.000 2.012 50 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 50 L C 2.211 179.094 176.870 0.021 0.000 1.073 50 L CA 2.237 57.088 54.840 0.018 0.000 0.748 50 L CB -0.961 41.112 42.059 0.023 0.000 0.891 50 L HN 0.178 nan 8.230 nan 0.000 0.431 51 A N -0.740 122.098 122.820 0.030 0.000 1.892 51 A HA -0.341 3.979 4.320 -0.000 0.000 0.218 51 A C 2.121 179.717 177.584 0.020 0.000 1.188 51 A CA 2.172 54.227 52.037 0.031 0.000 0.631 51 A CB -1.213 17.813 19.000 0.044 0.000 0.822 51 A HN 0.634 nan 8.150 nan 0.000 0.447 52 D N -1.056 119.354 120.400 0.017 0.000 2.144 52 D HA -0.189 4.451 4.640 -0.000 0.000 0.199 52 D C 1.932 178.236 176.300 0.006 0.000 0.984 52 D CA 1.715 55.721 54.000 0.011 0.000 0.834 52 D CB -0.019 40.787 40.800 0.010 0.000 0.955 52 D HN 0.352 nan 8.370 nan 0.000 0.465 53 K N 0.265 120.669 120.400 0.006 0.000 2.062 53 K HA 0.124 4.444 4.320 -0.000 0.000 0.205 53 K C 1.871 178.471 176.600 -0.000 0.000 1.051 53 K CA 1.300 57.589 56.287 0.002 0.000 0.941 53 K CB -0.646 31.856 32.500 0.003 0.000 0.719 53 K HN 0.110 nan 8.250 nan 0.000 0.440 54 A N 1.053 123.873 122.820 0.001 0.000 1.917 54 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 54 A C 2.250 179.827 177.584 -0.010 0.000 1.182 54 A CA 2.022 54.056 52.037 -0.006 0.000 0.633 54 A CB -0.650 18.347 19.000 -0.005 0.000 0.819 54 A HN 0.424 nan 8.150 nan 0.000 0.448 55 R N -0.360 120.137 120.500 -0.004 0.000 2.073 55 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 55 R C 2.376 178.671 176.300 -0.008 0.000 1.134 55 R CA 1.918 58.014 56.100 -0.006 0.000 0.952 55 R CB -0.346 29.955 30.300 0.001 0.000 0.850 55 R HN 0.476 nan 8.270 nan 0.000 0.433 56 S N -0.222 115.474 115.700 -0.005 0.000 2.368 56 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 56 S C 1.914 176.509 174.600 -0.008 0.000 1.030 56 S CA 1.261 59.458 58.200 -0.006 0.000 0.999 56 S CB -0.128 63.069 63.200 -0.004 0.000 0.844 56 S HN 0.160 nan 8.310 nan 0.000 0.459 57 V N 1.536 121.444 119.914 -0.009 0.000 2.287 57 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 57 V C 2.330 178.415 176.094 -0.015 0.000 1.053 57 V CA 1.574 63.867 62.300 -0.011 0.000 1.027 57 V CB -0.737 31.079 31.823 -0.012 0.000 0.646 57 V HN 0.330 nan 8.190 nan 0.000 0.447 58 V N -0.283 119.620 119.914 -0.019 0.000 2.287 58 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 58 V C 2.701 178.784 176.094 -0.018 0.000 1.053 58 V CA 1.956 64.242 62.300 -0.023 0.000 1.027 58 V CB -0.757 31.048 31.823 -0.030 0.000 0.646 58 V HN 0.431 nan 8.190 nan 0.000 0.447 59 R N -0.146 120.346 120.500 -0.014 0.000 2.092 59 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 59 R C 1.982 178.276 176.300 -0.010 0.000 1.119 59 R CA 1.295 57.388 56.100 -0.011 0.000 0.970 59 R CB -0.873 29.421 30.300 -0.009 0.000 0.864 59 R HN 0.546 nan 8.270 nan 0.000 0.440 60 D N 0.736 121.131 120.400 -0.010 0.000 2.117 60 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 60 D C 2.075 178.369 176.300 -0.009 0.000 0.987 60 D CA 0.839 54.834 54.000 -0.008 0.000 0.829 60 D CB -0.142 40.653 40.800 -0.008 0.000 0.961 60 D HN 0.149 nan 8.370 nan 0.000 0.460 61 L N -0.426 120.790 121.223 -0.011 0.000 2.141 61 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 61 L C 0.414 177.277 176.870 -0.011 0.000 1.094 61 L CA 0.854 55.687 54.840 -0.012 0.000 0.763 61 L CB 0.077 42.127 42.059 -0.015 0.000 0.908 61 L HN -0.040 nan 8.230 nan 0.000 0.437 62 D N -1.728 118.665 120.400 -0.012 0.000 2.312 62 D HA 0.103 4.743 4.640 -0.000 0.000 0.229 62 D C -2.050 174.244 176.300 -0.010 0.000 1.337 62 D CA -1.347 52.646 54.000 -0.011 0.000 0.964 62 D CB 1.234 42.026 40.800 -0.012 0.000 1.456 62 D HN -0.259 nan 8.370 nan 0.000 0.547 63 P HA -0.164 nan 4.420 nan 0.000 0.219 63 P C 0.942 178.237 177.300 -0.007 0.000 1.144 63 P CA 0.959 64.054 63.100 -0.007 0.000 0.806 63 P CB 0.161 31.857 31.700 -0.006 0.000 0.771 64 S N -3.273 112.422 115.700 -0.008 0.000 2.556 64 S HA 0.089 4.559 4.470 -0.000 0.000 0.216 64 S C 0.771 175.366 174.600 -0.008 0.000 0.970 64 S CA -0.490 57.706 58.200 -0.007 0.000 0.912 64 S CB -0.641 62.556 63.200 -0.006 0.000 0.790 64 S HN -0.003 nan 8.310 nan 0.000 0.504 65 N N 1.486 120.180 118.700 -0.011 0.000 2.483 65 N HA 0.471 5.211 4.740 -0.000 0.000 0.285 65 N C -1.790 173.711 175.510 -0.015 0.000 1.210 65 N CA -0.393 52.648 53.050 -0.015 0.000 0.931 65 N CB 1.428 39.904 38.487 -0.019 0.000 1.220 65 N HN 0.131 nan 8.380 nan 0.000 0.542 66 D N 1.167 121.556 120.400 -0.018 0.000 2.977 66 D HA 0.115 4.755 4.640 -0.000 0.000 0.220 66 D C -0.449 175.836 176.300 -0.026 0.000 1.267 66 D CA -0.397 53.593 54.000 -0.016 0.000 0.884 66 D CB 1.912 42.708 40.800 -0.007 0.000 1.667 66 D HN 0.434 nan 8.370 nan 0.000 0.536 67 M N 1.438 121.022 119.600 -0.027 0.000 2.245 67 M HA 0.033 4.513 4.480 -0.000 0.000 0.344 67 M C 1.139 177.423 176.300 -0.027 0.000 1.170 67 M CA 0.655 55.928 55.300 -0.045 0.000 1.135 67 M CB 0.937 33.518 32.600 -0.032 0.000 1.574 67 M HN 0.561 nan 8.290 nan 0.000 0.452 68 T N 1.283 115.804 114.554 -0.055 0.000 3.056 68 T HA 0.278 4.628 4.350 -0.000 0.000 0.243 68 T C -0.039 174.753 174.700 0.154 0.000 0.995 68 T CA -0.158 61.963 62.100 0.035 0.000 1.091 68 T CB 0.165 69.067 68.868 0.056 0.000 0.990 68 T HN 0.699 nan 8.240 nan 0.000 0.464 69 F N -0.117 119.838 119.950 0.008 0.000 2.713 69 F HA 0.796 5.323 4.527 -0.000 0.000 0.311 69 F C -1.979 173.827 175.800 0.010 0.000 1.141 69 F CA -1.884 56.121 58.000 0.009 0.000 0.939 69 F CB 1.642 40.645 39.000 0.005 0.000 1.325 69 F HN 0.160 nan 8.300 nan 0.000 0.453 70 L N 2.244 123.609 121.223 0.238 0.000 2.362 70 L HA 0.755 5.095 4.340 -0.000 0.000 0.271 70 L C -1.278 175.736 176.870 0.240 0.000 1.002 70 L CA -0.721 54.194 54.840 0.124 0.000 0.818 70 L CB 2.038 44.145 42.059 0.080 0.000 1.298 70 L HN 0.863 nan 8.230 nan 0.000 0.420 71 R N 4.041 124.651 120.500 0.183 0.000 2.532 71 R HA 0.619 4.959 4.340 -0.000 0.000 0.297 71 R C -1.638 174.729 176.300 0.112 0.000 0.984 71 R CA -0.799 55.402 56.100 0.168 0.000 0.884 71 R CB 2.459 32.877 30.300 0.197 0.000 1.182 71 R HN 0.391 nan 8.270 nan 0.000 0.442 72 V N 3.672 123.651 119.914 0.107 0.000 2.378 72 V HA 0.398 4.518 4.120 -0.000 0.000 0.288 72 V C 0.082 176.241 176.094 0.109 0.000 1.016 72 V CA -0.758 61.598 62.300 0.093 0.000 0.840 72 V CB 1.559 33.436 31.823 0.090 0.000 0.994 72 V HN 0.602 nan 8.190 nan 0.000 0.431 73 R N 3.305 123.855 120.500 0.084 0.000 2.428 73 R HA 0.715 5.055 4.340 -0.000 0.000 0.294 73 R C -0.012 176.317 176.300 0.049 0.000 1.000 73 R CA -0.030 56.116 56.100 0.077 0.000 0.960 73 R CB 1.449 31.784 30.300 0.057 0.000 1.076 73 R HN 0.901 nan 8.270 nan 0.000 0.475 74 S N 1.819 117.531 115.700 0.021 0.000 2.697 74 S HA 0.301 4.771 4.470 -0.000 0.000 0.289 74 S C 0.453 175.008 174.600 -0.074 0.000 1.149 74 S CA -1.075 57.097 58.200 -0.046 0.000 0.850 74 S CB 1.746 64.873 63.200 -0.123 0.000 1.151 74 S HN 0.654 nan 8.310 nan 0.000 0.491 75 K N 0.763 121.111 120.400 -0.086 0.000 2.059 75 K HA -0.142 4.178 4.320 -0.000 0.000 0.212 75 K C 1.633 178.174 176.600 -0.099 0.000 1.050 75 K CA 1.825 58.068 56.287 -0.074 0.000 0.927 75 K CB -0.281 32.178 32.500 -0.069 0.000 0.714 75 K HN 0.517 nan 8.250 nan 0.000 0.447 76 K N -0.719 119.557 120.400 -0.207 0.000 2.284 76 K HA 0.008 4.328 4.320 -0.000 0.000 0.198 76 K C 0.073 176.589 176.600 -0.141 0.000 1.048 76 K CA 0.437 56.603 56.287 -0.203 0.000 0.987 76 K CB 0.399 32.750 32.500 -0.248 0.000 0.800 76 K HN 0.367 nan 8.250 nan 0.000 0.486 77 H N -2.091 117.004 119.070 0.042 0.000 2.902 77 H HA 0.393 4.949 4.556 0.000 0.000 0.297 77 H C -1.634 173.722 175.328 0.048 0.000 1.406 77 H CA -1.301 54.774 56.048 0.045 0.000 1.134 77 H CB 0.800 30.596 29.762 0.056 0.000 1.833 77 H HN -0.109 nan 8.280 nan 0.000 0.527 78 E N 0.639 121.003 120.200 0.272 0.000 2.222 78 E HA 0.584 4.934 4.350 -0.000 0.000 0.267 78 E C -1.288 175.398 176.600 0.143 0.000 0.884 78 E CA -0.872 55.647 56.400 0.198 0.000 0.764 78 E CB 1.605 31.375 29.700 0.116 0.000 1.169 78 E HN 0.534 nan 8.360 nan 0.000 0.413 79 I N 4.645 125.298 120.570 0.138 0.000 2.406 79 I HA 0.330 4.500 4.170 -0.000 0.000 0.290 79 I C -0.196 175.968 176.117 0.079 0.000 0.999 79 I CA -0.716 60.629 61.300 0.075 0.000 1.124 79 I CB 1.672 39.730 38.000 0.097 0.000 1.289 79 I HN 0.565 nan 8.210 nan 0.000 0.441 80 M N 7.572 127.199 119.600 0.045 0.000 2.404 80 M HA 0.693 5.173 4.480 -0.000 0.000 0.338 80 M C -1.684 174.650 176.300 0.057 0.000 1.150 80 M CA -0.370 54.963 55.300 0.056 0.000 1.016 80 M CB 1.642 34.229 32.600 -0.022 0.000 1.672 80 M HN 0.333 nan 8.290 nan 0.000 0.448 81 V N 4.105 124.082 119.914 0.105 0.000 2.525 81 V HA 0.861 4.981 4.120 -0.000 0.000 0.299 81 V C -0.708 175.464 176.094 0.129 0.000 1.034 81 V CA -0.723 61.634 62.300 0.094 0.000 0.863 81 V CB 1.167 33.047 31.823 0.095 0.000 0.999 81 V HN 0.941 nan 8.190 nan 0.000 0.423 82 A N 6.632 129.508 122.820 0.093 0.000 2.375 82 A HA 0.878 5.198 4.320 -0.000 0.000 0.291 82 A C -2.824 174.817 177.584 0.095 0.000 1.160 82 A CA -1.744 50.363 52.037 0.118 0.000 0.747 82 A CB 1.241 20.270 19.000 0.049 0.000 1.170 82 A HN 0.575 nan 8.150 nan 0.000 0.458 83 P HA 0.068 nan 4.420 nan 0.000 0.261 83 P C -0.715 176.636 177.300 0.084 0.000 1.158 83 P CA 1.033 64.183 63.100 0.083 0.000 0.758 83 P CB 0.437 32.179 31.700 0.071 0.000 0.763 84 D N 2.328 122.784 120.400 0.093 0.000 2.351 84 D HA 0.162 4.802 4.640 -0.000 0.000 0.235 84 D C 0.129 176.500 176.300 0.118 0.000 1.331 84 D CA -0.541 53.523 54.000 0.106 0.000 0.959 84 D CB 0.316 41.188 40.800 0.119 0.000 1.432 84 D HN 0.179 nan 8.370 nan 0.000 0.544 85 K N 1.407 121.844 120.400 0.061 0.000 1.692 85 K HA -0.231 4.089 4.320 -0.000 0.000 0.132 85 K C -0.100 176.462 176.600 -0.064 0.000 1.028 85 K CA 1.953 58.250 56.287 0.017 0.000 0.304 85 K CB -1.073 31.461 32.500 0.058 0.000 0.686 85 K HN 0.422 nan 8.250 nan 0.000 0.815 86 D N 1.023 121.305 120.400 -0.197 0.000 2.352 86 D HA 0.252 4.892 4.640 -0.000 0.000 0.236 86 D C -0.303 175.502 176.300 -0.824 0.000 1.148 86 D CA 0.767 54.465 54.000 -0.502 0.000 0.844 86 D CB -0.293 40.114 40.800 -0.654 0.000 0.933 86 D HN 0.110 nan 8.370 nan 0.000 0.507 87 F N -0.388 119.565 119.950 0.005 0.000 2.631 87 F HA 0.434 4.961 4.527 -0.000 0.000 0.308 87 F C -0.388 175.417 175.800 0.008 0.000 1.097 87 F CA -1.281 56.722 58.000 0.005 0.000 0.952 87 F CB 1.617 40.617 39.000 0.000 0.000 1.307 87 F HN -0.376 nan 8.300 nan 0.000 0.450 88 I N 2.971 123.676 120.570 0.226 0.000 2.404 88 I HA 0.454 4.624 4.170 -0.000 0.000 0.293 88 I C -1.157 175.025 176.117 0.108 0.000 0.992 88 I CA -0.781 60.599 61.300 0.133 0.000 1.149 88 I CB 1.866 39.924 38.000 0.096 0.000 1.315 88 I HN 0.343 nan 8.210 nan 0.000 0.446 89 L N 7.818 129.081 121.223 0.067 0.000 2.313 89 L HA 0.668 5.008 4.340 -0.000 0.000 0.283 89 L C -1.104 175.772 176.870 0.011 0.000 1.013 89 L CA 0.047 54.898 54.840 0.018 0.000 0.816 89 L CB 0.936 42.990 42.059 -0.009 0.000 1.236 89 L HN 0.456 nan 8.230 nan 0.000 0.419 90 I N 5.746 126.314 120.570 -0.005 0.000 2.406 90 I HA 0.520 4.690 4.170 -0.000 0.000 0.290 90 I C -0.972 175.116 176.117 -0.049 0.000 0.999 90 I CA -0.810 60.488 61.300 -0.003 0.000 1.124 90 I CB 1.957 39.971 38.000 0.023 0.000 1.289 90 I HN 0.327 nan 8.210 nan 0.000 0.441 91 V N 7.316 127.199 119.914 -0.052 0.000 2.588 91 V HA 0.490 4.610 4.120 -0.000 0.000 0.304 91 V C -0.252 175.793 176.094 -0.081 0.000 1.042 91 V CA -0.512 61.740 62.300 -0.079 0.000 0.877 91 V CB 2.212 33.985 31.823 -0.083 0.000 0.996 91 V HN 0.470 nan 8.190 nan 0.000 0.425 92 I N 5.257 125.755 120.570 -0.120 0.000 2.378 92 I HA 0.577 4.747 4.170 -0.000 0.000 0.291 92 I C -0.030 176.041 176.117 -0.076 0.000 0.992 92 I CA -0.213 61.000 61.300 -0.145 0.000 1.154 92 I CB 1.611 39.440 38.000 -0.285 0.000 1.315 92 I HN 0.808 nan 8.210 nan 0.000 0.448 93 Q N 4.725 124.517 119.800 -0.014 0.000 2.484 93 Q HA 0.543 4.883 4.340 -0.000 0.000 0.285 93 Q C -1.253 174.796 176.000 0.082 0.000 1.097 93 Q CA -1.130 54.692 55.803 0.032 0.000 0.802 93 Q CB 1.654 30.416 28.738 0.040 0.000 1.444 93 Q HN 0.410 nan 8.270 nan 0.000 0.429 94 N N 0.000 118.744 118.700 0.073 0.000 1.763 94 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 94 N CA 0.000 53.097 53.050 0.079 0.000 0.885 94 N CB 0.000 38.518 38.487 0.051 0.000 1.341 94 N HN 0.000 nan 8.380 nan 0.000 0.667