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 2rl7_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKTcDLVGXX XXESEKELAL LKRLTPLFQK SFESTVGQSP DMYSYVFRVc DATA SEQUENCE REAGQHSSGA GLVQIQKSNG KETVVGRFNE TQIFQGSNWI MLIYKGGDEY DATA SEQUENCE DNHcGREQRR AVVMIScNRH TLADNFNPVS EERGKVQDcF YLFEMDSSLA DATA SEQUENCE cS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.613 176.600 0.021 0.000 1.382 3 E CA 0.000 56.406 56.400 0.010 0.000 0.976 3 E CB 0.000 29.706 29.700 0.009 0.000 0.812 4 K N 1.080 121.503 120.400 0.038 0.000 2.138 4 K HA 0.500 4.820 4.320 0.000 0.000 0.263 4 K C -0.015 176.639 176.600 0.090 0.000 0.965 4 K CA -0.231 56.103 56.287 0.078 0.000 0.868 4 K CB 2.268 34.834 32.500 0.109 0.000 1.083 4 K HN -0.074 nan 8.250 nan 0.000 0.443 5 T N 0.124 114.730 114.554 0.087 0.000 2.762 5 T HA 0.234 4.584 4.350 0.000 0.000 0.272 5 T C -0.382 174.410 174.700 0.153 0.000 0.982 5 T CA -0.615 61.474 62.100 -0.018 0.000 1.013 5 T CB 0.691 69.528 68.868 -0.053 0.000 1.309 5 T HN 0.666 nan 8.240 nan 0.000 0.572 6 c N 2.878 121.506 118.600 0.047 0.000 2.596 6 c HA 0.309 4.879 4.570 0.000 0.000 0.414 6 c C -0.033 174.134 174.090 0.128 0.000 1.396 6 c CA -0.157 56.283 56.329 0.186 0.000 1.698 6 c CB -1.157 41.426 42.510 0.121 0.000 2.572 6 c HN 0.665 nan 8.230 nan 0.000 0.604 7 D N 2.568 123.031 120.400 0.104 0.000 2.278 7 D HA 0.508 5.148 4.640 0.000 0.000 0.245 7 D C -0.310 176.018 176.300 0.047 0.000 1.052 7 D CA -0.311 53.718 54.000 0.048 0.000 0.834 7 D CB 1.327 42.128 40.800 0.002 0.000 1.194 7 D HN 0.157 nan 8.370 nan 0.000 0.481 8 L N 1.594 122.840 121.223 0.040 0.000 2.395 8 L HA 0.242 4.582 4.340 0.000 0.000 0.269 8 L C 0.367 177.253 176.870 0.027 0.000 1.133 8 L CA -0.507 54.353 54.840 0.033 0.000 0.812 8 L CB 0.894 42.964 42.059 0.018 0.000 1.125 8 L HN 0.135 nan 8.230 nan 0.000 0.452 9 V N 2.033 121.968 119.914 0.034 0.000 2.811 9 V HA 0.666 4.786 4.120 0.000 0.000 0.302 9 V C 0.776 176.891 176.094 0.036 0.000 1.063 9 V CA 0.663 62.986 62.300 0.039 0.000 1.088 9 V CB 0.475 32.334 31.823 0.060 0.000 0.982 9 V HN 1.044 nan 8.190 nan 0.000 0.485 16 S N 0.661 116.370 115.700 0.015 0.000 2.531 16 S HA 0.133 4.603 4.470 0.000 0.000 0.279 16 S C 0.400 175.004 174.600 0.008 0.000 1.305 16 S CA 0.209 58.417 58.200 0.013 0.000 1.058 16 S CB 0.275 63.482 63.200 0.012 0.000 0.899 16 S HN 0.517 nan 8.310 nan 0.000 0.493 17 E N 3.679 123.884 120.200 0.009 0.000 2.496 17 E HA 0.309 4.659 4.350 0.000 0.000 0.202 17 E C 0.787 177.389 176.600 0.003 0.000 1.021 17 E CA -0.087 56.317 56.400 0.007 0.000 1.015 17 E CB 0.304 30.009 29.700 0.008 0.000 1.102 17 E HN 0.623 nan 8.360 nan 0.000 0.452 18 K N 0.897 121.298 120.400 0.001 0.000 2.216 18 K HA 0.088 4.408 4.320 0.000 0.000 0.207 18 K C 1.579 178.169 176.600 -0.017 0.000 1.041 18 K CA 0.564 56.848 56.287 -0.004 0.000 0.966 18 K CB 0.170 32.672 32.500 0.003 0.000 0.955 18 K HN 0.073 nan 8.250 nan 0.000 0.468 19 E N 1.110 121.291 120.200 -0.032 0.000 2.136 19 E HA -0.270 4.080 4.350 0.000 0.000 0.202 19 E C 1.999 178.588 176.600 -0.019 0.000 1.019 19 E CA 1.440 57.805 56.400 -0.058 0.000 0.819 19 E CB -0.152 29.492 29.700 -0.094 0.000 0.739 19 E HN 0.264 nan 8.360 nan 0.000 0.458 20 L N 0.365 121.586 121.223 -0.002 0.000 1.955 20 L HA -0.258 4.082 4.340 0.000 0.000 0.213 20 L C 2.642 179.523 176.870 0.018 0.000 1.072 20 L CA 1.408 56.258 54.840 0.017 0.000 0.755 20 L CB -0.549 41.520 42.059 0.016 0.000 0.888 20 L HN 0.175 nan 8.230 nan 0.000 0.432 21 A N -0.546 122.278 122.820 0.007 0.000 1.908 21 A HA -0.245 4.075 4.320 0.000 0.000 0.218 21 A C 2.134 179.717 177.584 -0.001 0.000 1.181 21 A CA 1.748 53.786 52.037 0.001 0.000 0.627 21 A CB -0.769 18.228 19.000 -0.005 0.000 0.818 21 A HN 0.371 nan 8.150 nan 0.000 0.445 22 L N -0.730 120.489 121.223 -0.005 0.000 2.131 22 L HA -0.069 4.271 4.340 0.000 0.000 0.210 22 L C 2.070 178.948 176.870 0.014 0.000 1.092 22 L CA 1.381 56.216 54.840 -0.008 0.000 0.759 22 L CB -0.416 41.627 42.059 -0.025 0.000 0.903 22 L HN 0.379 nan 8.230 nan 0.000 0.435 23 L N -0.371 120.872 121.223 0.032 0.000 2.131 23 L HA -0.161 4.179 4.340 0.000 0.000 0.206 23 L C 2.370 179.298 176.870 0.097 0.000 1.087 23 L CA 1.608 56.499 54.840 0.086 0.000 0.767 23 L CB -0.837 41.282 42.059 0.099 0.000 0.917 23 L HN 0.431 nan 8.230 nan 0.000 0.441 24 K N 0.008 120.435 120.400 0.045 0.000 2.147 24 K HA -0.205 4.115 4.320 0.000 0.000 0.205 24 K C 2.051 178.615 176.600 -0.060 0.000 1.049 24 K CA 1.120 57.404 56.287 -0.006 0.000 0.936 24 K CB 0.010 32.502 32.500 -0.013 0.000 0.722 24 K HN 0.224 nan 8.250 nan 0.000 0.446 25 R N -0.081 120.403 120.500 -0.027 0.000 2.159 25 R HA -0.101 4.239 4.340 0.000 0.000 0.237 25 R C 1.434 177.708 176.300 -0.042 0.000 1.131 25 R CA 0.883 56.962 56.100 -0.035 0.000 0.982 25 R CB -0.036 30.255 30.300 -0.015 0.000 0.868 25 R HN 0.109 nan 8.270 nan 0.000 0.453 26 L N 0.109 121.324 121.223 -0.014 0.000 2.592 26 L HA 0.021 4.361 4.340 0.000 0.000 0.227 26 L C 2.062 178.829 176.870 -0.173 0.000 1.127 26 L CA 1.054 55.905 54.840 0.019 0.000 0.884 26 L CB -0.533 41.629 42.059 0.171 0.000 1.065 26 L HN 0.238 nan 8.230 nan 0.000 0.457 27 T N -2.164 112.076 114.554 -0.523 0.000 2.685 27 T HA -0.165 4.185 4.350 0.000 0.000 0.268 27 T C -0.351 173.923 174.700 -0.711 0.000 1.034 27 T CA 1.082 62.434 62.100 -1.247 0.000 1.149 27 T CB -1.622 66.754 68.868 -0.821 0.000 0.860 27 T HN 0.167 nan 8.240 nan 0.000 0.449 28 P HA 0.140 nan 4.420 nan 0.000 0.236 28 P C 1.031 178.305 177.300 -0.042 0.000 1.172 28 P CA 0.681 63.694 63.100 -0.145 0.000 0.759 28 P CB -0.280 31.372 31.700 -0.081 0.000 0.843 29 L N -4.051 117.183 121.223 0.019 0.000 2.590 29 L HA 0.124 4.464 4.340 0.000 0.000 0.227 29 L C 1.681 178.695 176.870 0.240 0.000 1.099 29 L CA -0.045 54.900 54.840 0.174 0.000 0.872 29 L CB -0.541 41.674 42.059 0.259 0.000 1.088 29 L HN -0.108 nan 8.230 nan 0.000 0.479 30 F N 1.392 121.309 119.950 -0.055 0.000 2.087 30 F HA -0.280 4.247 4.527 0.000 0.000 0.299 30 F C 2.482 178.196 175.800 -0.144 0.000 1.100 30 F CA 1.387 59.321 58.000 -0.110 0.000 1.226 30 F CB -0.899 38.042 39.000 -0.099 0.000 0.983 30 F HN 0.143 nan 8.300 nan 0.000 0.479 31 Q N 0.186 120.036 119.800 0.084 0.000 2.488 31 Q HA -0.023 4.317 4.340 0.000 0.000 0.211 31 Q C 0.342 176.269 176.000 -0.122 0.000 0.967 31 Q CA 0.640 56.424 55.803 -0.031 0.000 0.926 31 Q CB -0.251 28.469 28.738 -0.030 0.000 0.992 31 Q HN 0.262 nan 8.270 nan 0.000 0.506 32 K N -0.230 120.072 120.400 -0.165 0.000 2.144 32 K HA 0.361 4.681 4.320 0.000 0.000 0.270 32 K C -0.372 175.884 176.600 -0.573 0.000 1.005 32 K CA -0.244 55.808 56.287 -0.392 0.000 0.932 32 K CB 1.402 33.607 32.500 -0.493 0.000 1.021 32 K HN -0.143 nan 8.250 nan 0.000 0.462 33 S N 2.655 117.954 115.700 -0.668 0.000 2.478 33 S HA 0.552 5.022 4.470 0.000 0.000 0.312 33 S C -1.255 172.918 174.600 -0.712 0.000 1.094 33 S CA -0.790 57.083 58.200 -0.545 0.000 1.081 33 S CB 0.215 63.242 63.200 -0.289 0.000 1.007 33 S HN 0.376 nan 8.310 nan 0.000 0.475 34 F N 2.886 122.688 119.950 -0.247 0.000 2.480 34 F HA 0.682 5.209 4.527 0.000 0.000 0.329 34 F C 0.540 176.194 175.800 -0.243 0.000 1.091 34 F CA -0.652 57.184 58.000 -0.273 0.000 0.972 34 F CB 1.580 40.282 39.000 -0.496 0.000 1.150 34 F HN 0.444 nan 8.300 nan 0.000 0.467 35 E N 1.433 121.735 120.200 0.170 0.000 2.366 35 E HA 0.495 4.845 4.350 0.000 0.000 0.278 35 E C -1.800 175.114 176.600 0.523 0.000 0.923 35 E CA -0.441 56.138 56.400 0.299 0.000 0.761 35 E CB 2.421 32.224 29.700 0.172 0.000 1.231 35 E HN 0.542 nan 8.360 nan 0.000 0.443 36 S N 1.680 117.727 115.700 0.578 0.000 2.572 36 S HA 0.590 5.061 4.470 0.000 0.000 0.274 36 S C -1.433 173.395 174.600 0.381 0.000 1.150 36 S CA -0.384 58.091 58.200 0.459 0.000 0.944 36 S CB 1.344 64.786 63.200 0.403 0.000 1.071 36 S HN 0.374 nan 8.310 nan 0.000 0.479 37 T N 3.736 118.448 114.554 0.264 0.000 2.823 37 T HA 0.708 5.058 4.350 0.000 0.000 0.279 37 T C -0.248 174.574 174.700 0.203 0.000 0.998 37 T CA -0.534 61.696 62.100 0.217 0.000 0.994 37 T CB 1.255 70.213 68.868 0.150 0.000 0.960 37 T HN 0.917 nan 8.240 nan 0.000 0.448 38 V N -0.376 119.670 119.914 0.220 0.000 3.102 38 V HA 1.053 5.173 4.120 0.000 0.000 0.312 38 V C 0.387 176.587 176.094 0.177 0.000 1.135 38 V CA -0.383 62.032 62.300 0.191 0.000 1.022 38 V CB 0.904 32.863 31.823 0.227 0.000 1.056 38 V HN 1.328 nan 8.190 nan 0.000 0.436 39 G N 1.463 110.343 108.800 0.133 0.000 2.877 39 G HA2 0.081 4.041 3.960 0.000 0.000 0.279 39 G HA3 0.081 4.041 3.960 0.000 0.000 0.279 39 G C -0.694 174.268 174.900 0.104 0.000 1.431 39 G CA 0.151 45.326 45.100 0.124 0.000 0.883 39 G HN 1.638 nan 8.290 nan 0.000 0.547 40 Q N -0.879 118.973 119.800 0.087 0.000 2.433 40 Q HA 0.718 5.058 4.340 0.000 0.000 0.279 40 Q C -0.044 175.990 176.000 0.057 0.000 1.105 40 Q CA -0.662 55.179 55.803 0.064 0.000 0.815 40 Q CB 1.565 30.332 28.738 0.049 0.000 1.403 40 Q HN 0.799 nan 8.270 nan 0.000 0.435 41 S N 2.861 118.585 115.700 0.039 0.000 2.599 41 S HA 0.029 4.499 4.470 0.000 0.000 0.303 41 S C -1.519 173.099 174.600 0.029 0.000 1.267 41 S CA -0.169 58.046 58.200 0.026 0.000 1.055 41 S CB 0.028 63.238 63.200 0.017 0.000 0.790 41 S HN 0.529 nan 8.310 nan 0.000 0.500 42 P HA 0.300 nan 4.420 nan 0.000 0.263 42 P C -0.856 176.449 177.300 0.008 0.000 1.448 42 P CA -0.070 63.036 63.100 0.010 0.000 0.983 42 P CB 0.246 31.950 31.700 0.005 0.000 1.481 43 D N 0.300 120.731 120.400 0.052 0.000 2.895 43 D HA 0.200 4.840 4.640 0.000 0.000 0.258 43 D C 0.274 176.684 176.300 0.185 0.000 1.311 43 D CA -0.009 54.062 54.000 0.119 0.000 0.843 43 D CB -0.046 40.858 40.800 0.173 0.000 1.055 43 D HN 0.209 nan 8.370 nan 0.000 0.486 44 M N 0.569 120.196 119.600 0.044 0.000 2.249 44 M HA 0.303 4.783 4.480 0.000 0.000 0.351 44 M C -1.121 175.158 176.300 -0.036 0.000 1.180 44 M CA -0.135 55.215 55.300 0.083 0.000 1.127 44 M CB 0.843 33.461 32.600 0.029 0.000 1.546 44 M HN -0.042 nan 8.290 nan 0.000 0.461 45 Y N 0.490 120.792 120.300 0.004 0.000 2.581 45 Y HA 0.526 5.076 4.550 0.000 0.000 0.345 45 Y C -0.342 175.516 175.900 -0.071 0.000 1.036 45 Y CA -0.835 57.227 58.100 -0.064 0.000 1.042 45 Y CB 2.325 40.708 38.460 -0.129 0.000 1.289 45 Y HN 0.556 nan 8.280 nan 0.000 0.471 46 S N 1.107 116.817 115.700 0.016 0.000 2.538 46 S HA 0.667 5.137 4.470 0.000 0.000 0.288 46 S C -2.023 172.549 174.600 -0.047 0.000 1.108 46 S CA -0.461 57.767 58.200 0.046 0.000 0.971 46 S CB 0.427 63.668 63.200 0.068 0.000 1.041 46 S HN 0.485 nan 8.310 nan 0.000 0.483 47 Y N 2.586 123.065 120.300 0.298 0.000 2.335 47 Y HA 0.579 5.129 4.550 0.000 0.000 0.338 47 Y C -0.114 175.942 175.900 0.259 0.000 0.977 47 Y CA -0.782 57.502 58.100 0.306 0.000 1.114 47 Y CB 1.841 40.569 38.460 0.446 0.000 1.182 47 Y HN 0.399 nan 8.280 nan 0.000 0.463 48 V N 5.234 125.311 119.914 0.272 0.000 2.448 48 V HA 0.360 4.480 4.120 0.000 0.000 0.295 48 V C -0.978 175.192 176.094 0.127 0.000 1.025 48 V CA -0.903 61.485 62.300 0.146 0.000 0.859 48 V CB 1.367 33.233 31.823 0.071 0.000 0.988 48 V HN 0.557 nan 8.190 nan 0.000 0.431 49 F N 5.912 125.746 119.950 -0.192 0.000 2.540 49 F HA 0.814 5.341 4.527 0.000 0.000 0.317 49 F C -0.282 175.486 175.800 -0.052 0.000 1.104 49 F CA -0.806 57.066 58.000 -0.214 0.000 0.913 49 F CB 1.537 40.178 39.000 -0.598 0.000 1.170 49 F HN 0.404 nan 8.300 nan 0.000 0.450 50 R N 3.839 123.975 120.500 -0.606 0.000 2.771 50 R HA 0.637 4.977 4.340 0.000 0.000 0.274 50 R C -1.798 174.080 176.300 -0.702 0.000 0.987 50 R CA -1.311 54.399 56.100 -0.649 0.000 0.908 50 R CB 2.429 32.519 30.300 -0.349 0.000 1.213 50 R HN 0.461 nan 8.270 nan 0.000 0.468 51 V N 1.874 121.481 119.914 -0.512 0.000 2.320 51 V HA 0.072 4.192 4.120 0.000 0.000 0.265 51 V C 0.279 176.064 176.094 -0.514 0.000 1.048 51 V CA -0.438 61.697 62.300 -0.275 0.000 0.865 51 V CB 0.626 32.439 31.823 -0.018 0.000 1.043 51 V HN 1.029 nan 8.190 nan 0.000 0.474 52 c N 4.828 123.120 118.600 -0.513 0.000 4.454 52 c HA -0.117 4.454 4.570 0.000 0.000 0.298 52 c C 0.702 173.976 174.090 -1.360 0.000 1.384 52 c CA 0.280 56.023 56.329 -0.977 0.000 2.002 52 c CB -2.547 39.317 42.510 -1.077 0.000 1.249 52 c HN 0.875 nan 8.230 nan 0.000 0.783 53 R N -0.002 119.736 120.500 -1.271 0.000 2.680 53 R HA 0.408 4.749 4.340 0.000 0.000 0.269 53 R C -0.482 175.461 176.300 -0.594 0.000 1.026 53 R CA -0.616 54.932 56.100 -0.920 0.000 0.889 53 R CB 0.724 30.722 30.300 -0.504 0.000 1.241 53 R HN 0.314 nan 8.270 nan 0.000 0.463 54 E N 1.167 121.223 120.200 -0.240 0.000 2.480 54 E HA 0.056 4.406 4.350 0.000 0.000 0.258 54 E C 0.341 176.900 176.600 -0.069 0.000 0.984 54 E CA 0.264 56.664 56.400 0.001 0.000 0.930 54 E CB 0.738 30.449 29.700 0.018 0.000 0.936 54 E HN 0.681 nan 8.360 nan 0.000 0.466 55 A N 3.634 126.438 122.820 -0.026 0.000 2.108 55 A HA 0.254 4.575 4.320 0.000 0.000 0.206 55 A C 1.110 178.678 177.584 -0.026 0.000 1.212 55 A CA 0.692 52.706 52.037 -0.037 0.000 0.843 55 A CB 0.291 19.295 19.000 0.007 0.000 0.902 55 A HN 0.545 nan 8.150 nan 0.000 0.477 56 G N -1.757 107.024 108.800 -0.032 0.000 2.543 56 G HA2 0.404 4.364 3.960 0.000 0.000 0.290 56 G HA3 0.404 4.364 3.960 0.000 0.000 0.290 56 G C 0.337 175.209 174.900 -0.047 0.000 1.310 56 G CA -0.145 44.918 45.100 -0.061 0.000 1.025 56 G HN 0.058 nan 8.290 nan 0.000 0.502 57 Q N -0.802 118.967 119.800 -0.052 0.000 2.259 57 Q HA -0.002 4.338 4.340 0.000 0.000 0.201 57 Q C 1.023 177.087 176.000 0.108 0.000 0.938 57 Q CA 1.086 56.919 55.803 0.049 0.000 0.872 57 Q CB 0.171 28.995 28.738 0.144 0.000 0.971 57 Q HN 0.874 nan 8.270 nan 0.000 0.494 58 H N -2.213 116.853 119.070 -0.007 0.000 2.904 58 H HA 0.359 4.915 4.556 0.000 0.000 0.242 58 H C -0.689 174.633 175.328 -0.011 0.000 1.193 58 H CA -0.259 55.784 56.048 -0.009 0.000 0.946 58 H CB -0.073 29.683 29.762 -0.009 0.000 2.135 58 H HN -0.048 nan 8.280 nan 0.000 0.652 59 S N 0.445 116.045 115.700 -0.167 0.000 2.269 59 S HA 0.248 4.718 4.470 0.000 0.000 0.194 59 S C 0.079 174.635 174.600 -0.073 0.000 1.547 59 S CA -0.627 57.494 58.200 -0.132 0.000 1.186 59 S CB 1.299 64.385 63.200 -0.191 0.000 1.069 59 S HN 0.333 nan 8.310 nan 0.000 0.473 60 S N 2.222 117.896 115.700 -0.043 0.000 2.593 60 S HA 0.370 4.841 4.470 0.000 0.000 0.300 60 S C 1.671 176.218 174.600 -0.089 0.000 1.267 60 S CA 1.364 59.538 58.200 -0.043 0.000 1.065 60 S CB -0.526 62.653 63.200 -0.035 0.000 0.807 60 S HN 2.053 nan 8.310 nan 0.000 0.499 61 G N 2.867 111.611 108.800 -0.093 0.000 2.199 61 G HA2 -0.168 3.792 3.960 0.000 0.000 0.254 61 G HA3 -0.168 3.792 3.960 0.000 0.000 0.254 61 G C 0.270 174.996 174.900 -0.289 0.000 0.982 61 G CA 0.136 45.067 45.100 -0.282 0.000 0.632 61 G HN 1.550 nan 8.290 nan 0.000 0.529 62 A N 0.468 123.232 122.820 -0.094 0.000 2.450 62 A HA 0.656 4.976 4.320 0.000 0.000 0.255 62 A C 1.567 179.185 177.584 0.058 0.000 1.096 62 A CA 1.263 53.265 52.037 -0.059 0.000 0.778 62 A CB 0.771 19.742 19.000 -0.048 0.000 1.031 62 A HN 1.453 nan 8.150 nan 0.000 0.494 63 G N 1.053 109.842 108.800 -0.019 0.000 2.595 63 G HA2 0.377 4.338 3.960 0.000 0.000 0.213 63 G HA3 0.377 4.338 3.960 0.000 0.000 0.213 63 G C 0.203 175.294 174.900 0.318 0.000 1.141 63 G CA 0.458 45.531 45.100 -0.045 0.000 0.806 63 G HN 0.735 nan 8.290 nan 0.000 0.530 64 L N 0.946 122.332 121.223 0.272 0.000 2.543 64 L HA 0.590 4.930 4.340 0.000 0.000 0.265 64 L C -1.159 175.776 176.870 0.109 0.000 0.945 64 L CA -1.073 53.907 54.840 0.233 0.000 0.869 64 L CB 2.355 44.533 42.059 0.198 0.000 1.294 64 L HN 0.005 nan 8.230 nan 0.000 0.405 65 V N 1.493 121.469 119.914 0.103 0.000 2.823 65 V HA 0.585 4.705 4.120 0.000 0.000 0.312 65 V C -0.959 175.209 176.094 0.123 0.000 1.072 65 V CA -0.616 61.722 62.300 0.063 0.000 0.937 65 V CB 1.773 33.593 31.823 -0.004 0.000 1.013 65 V HN 0.911 nan 8.190 nan 0.000 0.430 66 Q N 3.119 122.965 119.800 0.076 0.000 2.347 66 Q HA 0.603 4.943 4.340 0.000 0.000 0.262 66 Q C -1.392 174.608 176.000 0.001 0.000 0.980 66 Q CA -0.611 55.188 55.803 -0.008 0.000 0.867 66 Q CB 1.490 30.277 28.738 0.082 0.000 1.242 66 Q HN 0.883 nan 8.270 nan 0.000 0.453 67 I N 3.971 124.519 120.570 -0.036 0.000 2.330 67 I HA 0.178 4.348 4.170 0.000 0.000 0.289 67 I C -0.066 176.001 176.117 -0.082 0.000 1.001 67 I CA -0.582 60.705 61.300 -0.021 0.000 1.193 67 I CB 1.679 39.670 38.000 -0.015 0.000 1.345 67 I HN 0.586 nan 8.210 nan 0.000 0.461 68 Q N 6.496 126.205 119.800 -0.152 0.000 2.307 68 Q HA 0.115 4.455 4.340 0.000 0.000 0.261 68 Q C 0.541 176.350 176.000 -0.317 0.000 1.051 68 Q CA -0.120 55.371 55.803 -0.520 0.000 0.911 68 Q CB 0.803 29.310 28.738 -0.386 0.000 1.227 68 Q HN 0.531 nan 8.270 nan 0.000 0.418 69 K N 1.372 121.576 120.400 -0.325 0.000 2.362 69 K HA -0.115 4.206 4.320 0.000 0.000 0.200 69 K C 1.806 178.330 176.600 -0.126 0.000 1.046 69 K CA 1.275 57.465 56.287 -0.162 0.000 0.952 69 K CB 0.210 32.643 32.500 -0.112 0.000 0.753 69 K HN 0.665 nan 8.250 nan 0.000 0.466 70 S N 1.430 117.034 115.700 -0.161 0.000 2.428 70 S HA -0.094 4.376 4.470 0.000 0.000 0.230 70 S C 1.242 175.802 174.600 -0.067 0.000 1.014 70 S CA 1.227 59.369 58.200 -0.097 0.000 0.957 70 S CB -0.163 62.980 63.200 -0.093 0.000 0.784 70 S HN 0.415 nan 8.310 nan 0.000 0.499 71 N N -0.800 117.857 118.700 -0.071 0.000 2.082 71 N HA 0.262 5.002 4.740 0.000 0.000 0.228 71 N C 1.012 176.508 175.510 -0.023 0.000 1.341 71 N CA 0.330 53.357 53.050 -0.039 0.000 0.873 71 N CB -0.206 38.264 38.487 -0.027 0.000 1.137 71 N HN 0.518 nan 8.380 nan 0.000 0.505 72 G N 0.901 109.683 108.800 -0.030 0.000 2.155 72 G HA2 -0.390 3.571 3.960 0.000 0.000 0.257 72 G HA3 -0.390 3.571 3.960 0.000 0.000 0.257 72 G C -0.149 174.795 174.900 0.072 0.000 0.983 72 G CA 0.476 45.584 45.100 0.015 0.000 0.676 72 G HN 0.647 nan 8.290 nan 0.000 0.528 73 K N 1.038 121.462 120.400 0.040 0.000 2.436 73 K HA 0.264 4.584 4.320 0.000 0.000 0.282 73 K C 0.217 176.860 176.600 0.072 0.000 1.044 73 K CA 0.208 56.544 56.287 0.082 0.000 1.028 73 K CB 0.153 32.685 32.500 0.054 0.000 0.919 73 K HN 0.447 nan 8.250 nan 0.000 0.474 74 E N 2.734 122.978 120.200 0.075 0.000 2.174 74 E HA 0.144 4.494 4.350 0.000 0.000 0.282 74 E C -0.955 175.627 176.600 -0.029 0.000 0.992 74 E CA -0.503 55.871 56.400 -0.043 0.000 0.803 74 E CB 1.792 31.315 29.700 -0.294 0.000 1.090 74 E HN 0.486 nan 8.360 nan 0.000 0.396 75 T N 2.007 116.556 114.554 -0.007 0.000 2.779 75 T HA 0.232 4.582 4.350 0.000 0.000 0.280 75 T C -0.190 174.479 174.700 -0.051 0.000 0.987 75 T CA -0.617 61.477 62.100 -0.010 0.000 0.966 75 T CB 1.208 70.100 68.868 0.040 0.000 0.933 75 T HN 0.108 nan 8.240 nan 0.000 0.442 76 V N 4.845 124.713 119.914 -0.076 0.000 2.427 76 V HA 0.077 4.198 4.120 0.000 0.000 0.268 76 V C 1.311 177.327 176.094 -0.129 0.000 1.046 76 V CA 0.008 62.256 62.300 -0.087 0.000 0.970 76 V CB 0.939 32.710 31.823 -0.087 0.000 1.001 76 V HN 0.855 nan 8.190 nan 0.000 0.476 77 V N 4.252 124.084 119.914 -0.136 0.000 2.649 77 V HA 0.306 4.426 4.120 0.000 0.000 0.248 77 V C 1.115 177.153 176.094 -0.093 0.000 1.054 77 V CA 1.470 63.622 62.300 -0.246 0.000 1.073 77 V CB -0.242 31.403 31.823 -0.297 0.000 0.699 77 V HN 0.956 nan 8.190 nan 0.000 0.463 78 G N -0.476 108.328 108.800 0.007 0.000 2.632 78 G HA2 0.602 4.562 3.960 0.000 0.000 0.292 78 G HA3 0.602 4.562 3.960 0.000 0.000 0.292 78 G C -1.433 173.470 174.900 0.005 0.000 1.465 78 G CA -0.925 44.225 45.100 0.083 0.000 0.824 78 G HN 0.084 nan 8.290 nan 0.000 0.509 79 R N 0.338 120.788 120.500 -0.084 0.000 2.494 79 R HA 0.361 4.701 4.340 0.000 0.000 0.305 79 R C 0.740 176.770 176.300 -0.449 0.000 0.959 79 R CA -0.904 55.014 56.100 -0.302 0.000 0.864 79 R CB 1.335 31.461 30.300 -0.290 0.000 1.159 79 R HN 0.613 nan 8.270 nan 0.000 0.446 80 F N 1.356 120.879 119.950 -0.711 0.000 2.771 80 F HA -0.028 4.499 4.527 0.000 0.000 0.299 80 F C 1.290 176.934 175.800 -0.259 0.000 1.177 80 F CA 0.097 57.661 58.000 -0.725 0.000 1.450 80 F CB -0.154 38.373 39.000 -0.788 0.000 1.114 80 F HN 0.426 nan 8.300 nan 0.000 0.587 81 N N 1.180 119.560 118.700 -0.534 0.000 2.398 81 N HA -0.073 4.667 4.740 0.000 0.000 0.188 81 N C -0.239 175.193 175.510 -0.130 0.000 1.122 81 N CA 0.319 53.181 53.050 -0.313 0.000 0.866 81 N CB -0.341 37.901 38.487 -0.408 0.000 0.970 81 N HN 0.606 nan 8.380 nan 0.000 0.462 82 E N 0.532 120.685 120.200 -0.078 0.000 4.052 82 E HA 0.179 4.529 4.350 0.000 0.000 0.219 82 E C -0.889 175.773 176.600 0.102 0.000 1.166 82 E CA -0.269 56.136 56.400 0.007 0.000 1.338 82 E CB 0.814 30.513 29.700 -0.001 0.000 1.212 82 E HN 0.102 nan 8.360 nan 0.000 0.432 83 T N 1.174 115.808 114.554 0.133 0.000 2.913 83 T HA 0.318 4.668 4.350 0.000 0.000 0.287 83 T C -0.077 174.685 174.700 0.103 0.000 1.008 83 T CA -0.232 61.997 62.100 0.215 0.000 1.067 83 T CB 1.432 70.457 68.868 0.262 0.000 0.996 83 T HN 0.163 nan 8.240 nan 0.000 0.513 84 Q N 1.376 121.217 119.800 0.068 0.000 2.345 84 Q HA 0.600 4.940 4.340 0.000 0.000 0.275 84 Q C -1.587 174.288 176.000 -0.208 0.000 1.063 84 Q CA -0.789 54.958 55.803 -0.093 0.000 0.819 84 Q CB 2.815 31.571 28.738 0.031 0.000 1.356 84 Q HN 0.390 nan 8.270 nan 0.000 0.418 85 I N 2.859 123.118 120.570 -0.519 0.000 2.610 85 I HA 0.493 4.663 4.170 0.000 0.000 0.289 85 I C -1.890 173.834 176.117 -0.655 0.000 1.163 85 I CA -0.417 60.657 61.300 -0.377 0.000 1.044 85 I CB 1.340 39.264 38.000 -0.128 0.000 1.251 85 I HN 0.621 nan 8.210 nan 0.000 0.424 86 F N 5.215 125.237 119.950 0.120 0.000 2.611 86 F HA 0.624 5.151 4.527 0.000 0.000 0.324 86 F C 0.067 175.880 175.800 0.022 0.000 1.061 86 F CA -0.603 57.455 58.000 0.098 0.000 0.954 86 F CB 1.614 40.723 39.000 0.182 0.000 1.301 86 F HN 0.394 nan 8.300 nan 0.000 0.482 87 Q N 0.336 120.142 119.800 0.010 0.000 2.421 87 Q HA 0.759 5.099 4.340 0.000 0.000 0.280 87 Q C -1.192 174.283 176.000 -0.876 0.000 1.085 87 Q CA -0.731 54.839 55.803 -0.387 0.000 0.807 87 Q CB 2.866 31.474 28.738 -0.217 0.000 1.405 87 Q HN 0.946 nan 8.270 nan 0.000 0.419 88 G N 0.159 108.022 108.800 -1.562 0.000 2.870 88 G HA2 0.302 4.262 3.960 0.000 0.000 0.299 88 G HA3 0.302 4.262 3.960 0.000 0.000 0.299 88 G C -1.393 172.926 174.900 -0.969 0.000 1.324 88 G CA -0.577 43.622 45.100 -1.502 0.000 0.808 88 G HN 0.444 nan 8.290 nan 0.000 0.535 89 S N 0.806 116.210 115.700 -0.494 0.000 2.465 89 S HA 0.174 4.644 4.470 0.000 0.000 0.307 89 S C 0.778 175.352 174.600 -0.045 0.000 1.187 89 S CA 0.411 58.516 58.200 -0.159 0.000 1.141 89 S CB -0.905 62.310 63.200 0.025 0.000 1.108 89 S HN 0.591 nan 8.310 nan 0.000 0.525 90 N N 3.023 121.678 118.700 -0.074 0.000 2.782 90 N HA -0.110 4.630 4.740 0.000 0.000 0.251 90 N C -0.652 174.963 175.510 0.175 0.000 1.101 90 N CA 1.557 54.635 53.050 0.047 0.000 0.764 90 N CB -1.640 36.907 38.487 0.101 0.000 1.122 90 N HN 0.874 nan 8.380 nan 0.000 0.561 91 W N -1.174 120.141 121.300 0.024 0.000 3.248 91 W HA 0.696 5.356 4.660 0.000 0.000 0.311 91 W C -1.773 174.772 176.519 0.043 0.000 1.258 91 W CA -0.784 56.578 57.345 0.030 0.000 1.191 91 W CB 0.521 29.997 29.460 0.028 0.000 1.389 91 W HN -0.191 nan 8.180 nan 0.000 0.561 92 I N 3.181 124.003 120.570 0.420 0.000 2.534 92 I HA 0.351 4.521 4.170 0.000 0.000 0.288 92 I C -0.266 176.115 176.117 0.440 0.000 1.077 92 I CA -1.220 60.258 61.300 0.296 0.000 1.051 92 I CB 2.254 40.332 38.000 0.130 0.000 1.234 92 I HN 0.491 nan 8.210 nan 0.000 0.425 93 M N 7.077 126.985 119.600 0.513 0.000 2.101 93 M HA 0.549 5.029 4.480 0.000 0.000 0.340 93 M C -1.822 174.620 176.300 0.236 0.000 1.057 93 M CA -0.878 54.651 55.300 0.381 0.000 0.984 93 M CB 1.090 33.978 32.600 0.480 0.000 1.560 93 M HN 0.524 nan 8.290 nan 0.000 0.435 94 L N 7.285 128.568 121.223 0.101 0.000 2.296 94 L HA 0.659 4.999 4.340 0.000 0.000 0.286 94 L C -1.460 175.367 176.870 -0.071 0.000 1.023 94 L CA -0.155 54.684 54.840 -0.002 0.000 0.812 94 L CB 1.254 43.285 42.059 -0.047 0.000 1.223 94 L HN 0.696 nan 8.230 nan 0.000 0.421 95 I N 5.411 125.965 120.570 -0.026 0.000 2.465 95 I HA 0.341 4.511 4.170 0.000 0.000 0.291 95 I C -1.184 175.002 176.117 0.114 0.000 1.014 95 I CA -0.583 60.735 61.300 0.030 0.000 1.093 95 I CB 1.649 39.753 38.000 0.172 0.000 1.267 95 I HN 0.521 nan 8.210 nan 0.000 0.431 96 Y N 5.499 125.861 120.300 0.103 0.000 2.328 96 Y HA 0.453 5.003 4.550 0.000 0.000 0.336 96 Y C 0.148 176.084 175.900 0.060 0.000 0.960 96 Y CA -1.093 57.059 58.100 0.088 0.000 1.134 96 Y CB 1.937 40.458 38.460 0.101 0.000 1.166 96 Y HN 0.446 nan 8.280 nan 0.000 0.464 97 K N 0.660 121.181 120.400 0.202 0.000 2.450 97 K HA 0.562 4.882 4.320 0.000 0.000 0.248 97 K C 0.597 177.224 176.600 0.046 0.000 1.056 97 K CA -0.470 55.887 56.287 0.116 0.000 0.974 97 K CB 1.290 33.853 32.500 0.106 0.000 1.334 97 K HN 0.833 nan 8.250 nan 0.000 0.516 98 G N 0.175 108.988 108.800 0.023 0.000 2.176 98 G HA2 -0.236 3.725 3.960 0.000 0.000 0.252 98 G HA3 -0.236 3.725 3.960 0.000 0.000 0.252 98 G C 0.445 175.318 174.900 -0.045 0.000 1.024 98 G CA 0.225 45.314 45.100 -0.018 0.000 0.755 98 G HN 0.790 nan 8.290 nan 0.000 0.507 99 G N -0.814 107.958 108.800 -0.046 0.000 2.611 99 G HA2 0.459 4.419 3.960 0.000 0.000 0.273 99 G HA3 0.459 4.419 3.960 0.000 0.000 0.273 99 G C 0.010 174.847 174.900 -0.105 0.000 1.305 99 G CA -0.022 45.026 45.100 -0.088 0.000 1.010 99 G HN 0.260 nan 8.290 nan 0.000 0.509 100 D N 0.296 120.622 120.400 -0.124 0.000 2.382 100 D HA 0.129 4.769 4.640 0.000 0.000 0.240 100 D C 0.651 176.861 176.300 -0.150 0.000 1.146 100 D CA 0.471 54.407 54.000 -0.106 0.000 0.897 100 D CB 0.787 41.537 40.800 -0.083 0.000 1.197 100 D HN 0.343 nan 8.370 nan 0.000 0.432 101 E N 0.576 120.726 120.200 -0.084 0.000 2.383 101 E HA -0.005 4.345 4.350 0.000 0.000 0.264 101 E C 0.477 177.048 176.600 -0.049 0.000 1.050 101 E CA -0.183 56.182 56.400 -0.058 0.000 0.896 101 E CB 0.580 30.289 29.700 0.015 0.000 0.982 101 E HN 0.419 nan 8.360 nan 0.000 0.424 102 Y N 1.066 121.393 120.300 0.045 0.000 2.133 102 Y HA -0.158 4.392 4.550 0.000 0.000 0.287 102 Y C 0.596 176.508 175.900 0.020 0.000 1.134 102 Y CA 1.149 59.270 58.100 0.036 0.000 1.133 102 Y CB 0.080 38.535 38.460 -0.008 0.000 0.987 102 Y HN 0.506 nan 8.280 nan 0.000 0.502 103 D N 0.895 121.406 120.400 0.185 0.000 2.697 103 D HA -0.182 4.458 4.640 0.000 0.000 0.238 103 D C -0.723 175.634 176.300 0.096 0.000 1.152 103 D CA 1.200 55.264 54.000 0.107 0.000 0.666 103 D CB -1.528 39.321 40.800 0.080 0.000 1.037 103 D HN 0.633 nan 8.370 nan 0.000 0.423 104 N N -1.817 116.925 118.700 0.070 0.000 3.633 104 N HA 0.209 4.949 4.740 0.000 0.000 0.344 104 N C 1.037 176.535 175.510 -0.020 0.000 1.627 104 N CA -0.010 53.067 53.050 0.046 0.000 0.754 104 N CB -0.226 38.305 38.487 0.074 0.000 2.450 104 N HN 0.049 nan 8.380 nan 0.000 0.592 105 H N -1.514 117.558 119.070 0.002 0.000 2.457 105 H HA 0.121 4.677 4.556 0.000 0.000 0.297 105 H C 0.808 176.096 175.328 -0.067 0.000 1.092 105 H CA 1.704 57.735 56.048 -0.028 0.000 1.309 105 H CB -0.759 28.981 29.762 -0.037 0.000 1.382 105 H HN 0.456 nan 8.280 nan 0.000 0.535 106 c N 0.748 118.877 118.600 -0.785 0.000 2.472 106 c HA 0.468 5.038 4.570 0.000 0.000 0.278 106 c C 1.666 175.602 174.090 -0.257 0.000 1.447 106 c CA 0.665 56.617 56.329 -0.627 0.000 1.773 106 c CB -1.443 40.415 42.510 -1.086 0.000 1.793 106 c HN 1.143 nan 8.230 nan 0.000 0.544 107 G N 0.929 109.655 108.800 -0.123 0.000 2.500 107 G HA2 -0.127 3.833 3.960 0.000 0.000 0.209 107 G HA3 -0.127 3.833 3.960 0.000 0.000 0.209 107 G C 0.112 175.054 174.900 0.070 0.000 1.283 107 G CA -0.138 44.958 45.100 -0.008 0.000 0.960 107 G HN 0.530 nan 8.290 nan 0.000 0.528 108 R N 0.128 120.679 120.500 0.084 0.000 2.633 108 R HA 0.403 4.743 4.340 0.000 0.000 0.348 108 R C 0.681 177.051 176.300 0.117 0.000 1.100 108 R CA 0.431 56.594 56.100 0.105 0.000 1.068 108 R CB 0.044 30.384 30.300 0.066 0.000 1.351 108 R HN 0.824 nan 8.270 nan 0.000 0.575 109 E N 1.412 121.711 120.200 0.166 0.000 2.392 109 E HA 0.049 4.399 4.350 0.000 0.000 0.259 109 E C -0.834 175.852 176.600 0.142 0.000 1.108 109 E CA -0.594 55.899 56.400 0.155 0.000 0.916 109 E CB 0.752 30.561 29.700 0.182 0.000 0.989 109 E HN 0.181 nan 8.360 nan 0.000 0.432 110 Q N 1.359 121.201 119.800 0.071 0.000 2.373 110 Q HA 0.165 4.505 4.340 0.000 0.000 0.255 110 Q C -0.142 175.832 176.000 -0.044 0.000 0.980 110 Q CA -0.190 55.606 55.803 -0.011 0.000 0.882 110 Q CB 0.944 29.682 28.738 -0.000 0.000 1.249 110 Q HN 0.362 nan 8.270 nan 0.000 0.438 111 R N 1.290 121.662 120.500 -0.213 0.000 2.679 111 R HA 0.305 4.645 4.340 0.000 0.000 0.269 111 R C -0.166 176.124 176.300 -0.017 0.000 1.076 111 R CA 0.183 56.152 56.100 -0.219 0.000 1.160 111 R CB 0.618 30.686 30.300 -0.386 0.000 1.054 111 R HN 0.472 nan 8.270 nan 0.000 0.507 112 R N -0.017 120.536 120.500 0.088 0.000 2.725 112 R HA 0.510 4.850 4.340 0.000 0.000 0.277 112 R C -1.414 174.946 176.300 0.100 0.000 0.987 112 R CA -0.880 55.288 56.100 0.113 0.000 0.901 112 R CB 2.310 32.713 30.300 0.171 0.000 1.207 112 R HN 0.602 nan 8.270 nan 0.000 0.463 113 A N 2.037 124.922 122.820 0.108 0.000 2.287 113 A HA 0.571 4.891 4.320 0.000 0.000 0.317 113 A C -0.703 176.900 177.584 0.032 0.000 1.220 113 A CA -0.612 51.488 52.037 0.106 0.000 0.835 113 A CB 1.143 20.206 19.000 0.106 0.000 1.180 113 A HN 0.363 nan 8.150 nan 0.000 0.500 114 V N 3.562 123.475 119.914 -0.002 0.000 2.384 114 V HA 0.427 4.547 4.120 0.000 0.000 0.287 114 V C -0.373 175.703 176.094 -0.030 0.000 1.020 114 V CA -0.468 61.811 62.300 -0.034 0.000 0.850 114 V CB 1.444 33.236 31.823 -0.052 0.000 0.987 114 V HN 0.616 nan 8.190 nan 0.000 0.436 115 V N 5.882 125.734 119.914 -0.102 0.000 2.409 115 V HA 0.452 4.572 4.120 0.000 0.000 0.291 115 V C 0.004 176.066 176.094 -0.053 0.000 1.020 115 V CA -0.538 61.675 62.300 -0.145 0.000 0.848 115 V CB 1.743 33.300 31.823 -0.445 0.000 0.990 115 V HN 0.729 nan 8.190 nan 0.000 0.430 116 M N 6.013 125.591 119.600 -0.036 0.000 2.063 116 M HA 0.510 4.990 4.480 0.000 0.000 0.348 116 M C -0.604 175.717 176.300 0.035 0.000 1.180 116 M CA -0.209 55.091 55.300 0.000 0.000 1.059 116 M CB 0.904 33.458 32.600 -0.077 0.000 1.544 116 M HN 0.467 nan 8.290 nan 0.000 0.447 117 I N 2.556 123.191 120.570 0.109 0.000 2.307 117 I HA 0.226 4.396 4.170 0.000 0.000 0.289 117 I C 0.373 176.586 176.117 0.160 0.000 1.021 117 I CA -0.243 61.121 61.300 0.108 0.000 1.224 117 I CB 1.001 39.065 38.000 0.106 0.000 1.376 117 I HN 0.498 nan 8.210 nan 0.000 0.470 118 S N 4.701 120.473 115.700 0.121 0.000 2.617 118 S HA 0.231 4.701 4.470 0.000 0.000 0.283 118 S C -0.196 174.468 174.600 0.107 0.000 1.189 118 S CA -0.628 57.655 58.200 0.138 0.000 1.036 118 S CB 1.601 64.859 63.200 0.096 0.000 1.014 118 S HN 0.796 nan 8.310 nan 0.000 0.522 119 c N 3.759 122.421 118.600 0.103 0.000 2.653 119 c HA 0.465 5.035 4.570 0.000 0.000 0.421 119 c C -0.049 174.070 174.090 0.048 0.000 1.334 119 c CA -0.236 56.131 56.329 0.063 0.000 1.885 119 c CB -0.990 41.548 42.510 0.047 0.000 2.645 119 c HN 0.849 nan 8.230 nan 0.000 0.601 120 N N 4.011 122.730 118.700 0.031 0.000 2.812 120 N HA 0.232 4.972 4.740 0.000 0.000 0.262 120 N C 0.344 175.842 175.510 -0.021 0.000 1.241 120 N CA -0.453 52.610 53.050 0.022 0.000 0.854 120 N CB 0.727 39.260 38.487 0.076 0.000 1.506 120 N HN 0.828 nan 8.380 nan 0.000 0.576 121 R N 0.821 121.243 120.500 -0.130 0.000 2.280 121 R HA 0.032 4.372 4.340 0.000 0.000 0.207 121 R C 0.610 176.823 176.300 -0.145 0.000 1.043 121 R CA 0.654 56.659 56.100 -0.159 0.000 1.006 121 R CB 0.090 30.256 30.300 -0.223 0.000 0.885 121 R HN 0.529 nan 8.270 nan 0.000 0.467 122 H N -0.707 118.385 119.070 0.035 0.000 2.551 122 H HA 0.089 4.645 4.556 0.000 0.000 0.266 122 H C 0.466 175.819 175.328 0.042 0.000 0.977 122 H CA 0.782 56.851 56.048 0.035 0.000 1.163 122 H CB 0.520 30.303 29.762 0.035 0.000 1.381 122 H HN 0.012 nan 8.280 nan 0.000 0.581 123 T N -0.713 113.923 114.554 0.137 0.000 2.942 123 T HA 0.209 4.559 4.350 0.000 0.000 0.327 123 T C 0.740 175.496 174.700 0.094 0.000 1.360 123 T CA -0.675 61.494 62.100 0.115 0.000 1.055 123 T CB 1.232 70.178 68.868 0.130 0.000 1.261 123 T HN 0.062 nan 8.240 nan 0.000 0.485 124 L N 2.362 123.640 121.223 0.092 0.000 2.109 124 L HA 0.523 4.863 4.340 0.000 0.000 0.207 124 L C 0.725 177.674 176.870 0.132 0.000 1.086 124 L CA 1.347 56.241 54.840 0.090 0.000 0.760 124 L CB -0.207 41.898 42.059 0.076 0.000 0.910 124 L HN 0.889 nan 8.230 nan 0.000 0.437 125 A N -1.046 121.879 122.820 0.174 0.000 2.580 125 A HA 0.560 4.880 4.320 0.000 0.000 0.301 125 A C -1.754 176.016 177.584 0.310 0.000 1.054 125 A CA -0.705 51.481 52.037 0.250 0.000 0.751 125 A CB 1.113 20.351 19.000 0.397 0.000 1.275 125 A HN 0.087 nan 8.150 nan 0.000 0.403 126 D N 0.407 120.974 120.400 0.279 0.000 2.742 126 D HA 0.407 5.047 4.640 0.000 0.000 0.262 126 D C -0.613 175.825 176.300 0.228 0.000 1.240 126 D CA 0.150 54.298 54.000 0.246 0.000 0.752 126 D CB 1.098 42.004 40.800 0.176 0.000 1.290 126 D HN 0.607 nan 8.370 nan 0.000 0.420 127 N N 0.467 119.302 118.700 0.226 0.000 2.780 127 N HA -0.238 4.502 4.740 0.000 0.000 0.248 127 N C -0.467 175.148 175.510 0.176 0.000 1.102 127 N CA 0.391 53.541 53.050 0.166 0.000 0.697 127 N CB -1.730 36.823 38.487 0.111 0.000 1.028 127 N HN 0.354 nan 8.380 nan 0.000 0.554 128 F N 2.575 122.593 119.950 0.114 0.000 2.427 128 F HA 0.387 4.914 4.527 0.000 0.000 0.352 128 F C 0.450 176.323 175.800 0.121 0.000 1.100 128 F CA -0.386 57.665 58.000 0.084 0.000 1.191 128 F CB 0.554 39.630 39.000 0.126 0.000 1.128 128 F HN 0.244 nan 8.300 nan 0.000 0.533 129 N N 5.784 124.059 118.700 -0.708 0.000 3.043 129 N HA 0.337 5.077 4.740 0.000 0.000 0.243 129 N C -3.627 171.584 175.510 -0.499 0.000 1.347 129 N CA -1.652 51.080 53.050 -0.531 0.000 0.896 129 N CB 1.897 40.279 38.487 -0.174 0.000 1.501 129 N HN 0.199 nan 8.380 nan 0.000 0.504 130 P HA 0.181 nan 4.420 nan 0.000 0.275 130 P C 0.009 177.069 177.300 -0.400 0.000 1.228 130 P CA -0.291 62.499 63.100 -0.517 0.000 0.786 130 P CB 1.871 33.281 31.700 -0.484 0.000 0.927 131 V N 0.616 120.242 119.914 -0.480 0.000 3.137 131 V HA 0.124 4.244 4.120 0.000 0.000 0.236 131 V C 1.061 176.982 176.094 -0.288 0.000 1.260 131 V CA 0.931 63.048 62.300 -0.305 0.000 1.244 131 V CB 0.551 32.223 31.823 -0.251 0.000 1.016 131 V HN 0.695 nan 8.190 nan 0.000 0.477 132 S N -0.261 115.193 115.700 -0.410 0.000 2.549 132 S HA 0.732 5.202 4.470 0.000 0.000 0.280 132 S C -1.304 172.990 174.600 -0.509 0.000 1.109 132 S CA -0.466 57.540 58.200 -0.324 0.000 0.905 132 S CB 1.775 64.903 63.200 -0.120 0.000 1.081 132 S HN 0.504 nan 8.310 nan 0.000 0.477 133 E N 1.060 121.004 120.200 -0.426 0.000 2.447 133 E HA 0.395 4.745 4.350 0.000 0.000 0.279 133 E C -1.926 174.361 176.600 -0.523 0.000 1.053 133 E CA -0.863 55.185 56.400 -0.586 0.000 0.840 133 E CB 1.123 30.660 29.700 -0.272 0.000 1.409 133 E HN 0.395 nan 8.360 nan 0.000 0.461 134 E N 1.786 121.588 120.200 -0.664 0.000 2.437 134 E HA 0.306 4.656 4.350 0.000 0.000 0.238 134 E C -1.516 175.048 176.600 -0.059 0.000 0.969 134 E CA -0.473 55.776 56.400 -0.252 0.000 0.759 134 E CB 0.771 30.430 29.700 -0.068 0.000 1.283 134 E HN 0.422 nan 8.360 nan 0.000 0.416 135 R N 3.530 123.968 120.500 -0.103 0.000 2.585 135 R HA 0.472 4.812 4.340 0.000 0.000 0.288 135 R C 0.370 176.538 176.300 -0.221 0.000 1.194 135 R CA 0.353 56.305 56.100 -0.246 0.000 1.006 135 R CB 0.475 30.601 30.300 -0.290 0.000 1.229 135 R HN 0.676 nan 8.270 nan 0.000 0.412 136 G N 5.067 113.773 108.800 -0.157 0.000 2.622 136 G HA2 -0.473 3.488 3.960 0.000 0.000 0.307 136 G HA3 -0.473 3.488 3.960 0.000 0.000 0.307 136 G C 0.515 175.412 174.900 -0.005 0.000 1.226 136 G CA 0.725 45.818 45.100 -0.013 0.000 0.997 136 G HN 0.730 nan 8.290 nan 0.000 0.551 137 K N 0.178 120.575 120.400 -0.006 0.000 2.432 137 K HA 0.307 4.627 4.320 0.000 0.000 0.196 137 K C 0.760 177.336 176.600 -0.040 0.000 1.038 137 K CA 1.015 57.291 56.287 -0.019 0.000 0.986 137 K CB 0.189 32.684 32.500 -0.009 0.000 0.782 137 K HN 0.400 nan 8.250 nan 0.000 0.485 138 V N 3.103 122.986 119.914 -0.051 0.000 2.356 138 V HA 0.087 4.207 4.120 0.000 0.000 0.258 138 V C -0.335 175.717 176.094 -0.071 0.000 1.065 138 V CA -0.287 61.971 62.300 -0.069 0.000 0.935 138 V CB 0.546 32.318 31.823 -0.085 0.000 1.061 138 V HN 0.250 nan 8.190 nan 0.000 0.484 139 Q N 2.797 122.562 119.800 -0.058 0.000 2.788 139 Q HA 0.289 4.629 4.340 0.000 0.000 0.285 139 Q C -0.207 175.779 176.000 -0.023 0.000 1.063 139 Q CA -0.399 55.398 55.803 -0.010 0.000 0.958 139 Q CB 0.966 29.696 28.738 -0.013 0.000 1.211 139 Q HN 0.648 nan 8.270 nan 0.000 0.478 140 D N -0.112 120.237 120.400 -0.086 0.000 2.348 140 D HA 0.001 4.641 4.640 0.000 0.000 0.211 140 D C 0.383 176.638 176.300 -0.075 0.000 0.998 140 D CA 0.157 54.112 54.000 -0.075 0.000 0.873 140 D CB 0.251 41.002 40.800 -0.083 0.000 0.925 140 D HN 0.503 nan 8.370 nan 0.000 0.524 141 c N 0.712 119.212 118.600 -0.167 0.000 4.268 141 c HA -0.234 4.336 4.570 0.000 0.000 0.299 141 c C 0.095 174.185 174.090 -0.000 0.000 1.429 141 c CA 0.109 56.239 56.329 -0.332 0.000 2.018 141 c CB -2.832 39.455 42.510 -0.371 0.000 1.277 141 c HN 0.447 nan 8.230 nan 0.000 0.767 142 F N -1.113 118.711 119.950 -0.211 0.000 2.669 142 F HA 0.551 5.078 4.527 0.000 0.000 0.315 142 F C -1.080 174.557 175.800 -0.271 0.000 1.109 142 F CA -0.816 57.129 58.000 -0.091 0.000 1.028 142 F CB 0.902 39.842 39.000 -0.101 0.000 1.287 142 F HN 0.061 nan 8.300 nan 0.000 0.452 143 Y N 6.772 126.683 120.300 -0.649 0.000 2.356 143 Y HA 0.652 5.202 4.550 0.000 0.000 0.334 143 Y C -1.060 174.217 175.900 -1.038 0.000 0.958 143 Y CA -0.859 56.827 58.100 -0.689 0.000 1.196 143 Y CB 1.777 40.098 38.460 -0.231 0.000 1.137 143 Y HN 0.522 nan 8.280 nan 0.000 0.485 144 L N 5.014 125.653 121.223 -0.973 0.000 2.385 144 L HA 0.739 5.079 4.340 0.000 0.000 0.273 144 L C -1.866 174.499 176.870 -0.841 0.000 0.990 144 L CA -0.815 53.600 54.840 -0.709 0.000 0.821 144 L CB 0.695 42.514 42.059 -0.400 0.000 1.279 144 L HN 0.350 nan 8.230 nan 0.000 0.412 145 F N 1.999 121.746 119.950 -0.339 0.000 2.618 145 F HA 0.758 5.285 4.527 0.000 0.000 0.332 145 F C -0.105 175.508 175.800 -0.310 0.000 1.061 145 F CA -0.554 57.203 58.000 -0.405 0.000 0.974 145 F CB 1.898 40.620 39.000 -0.464 0.000 1.310 145 F HN 0.574 nan 8.300 nan 0.000 0.491 146 E N 1.172 121.295 120.200 -0.129 0.000 2.408 146 E HA 0.798 5.148 4.350 0.000 0.000 0.275 146 E C -1.390 175.188 176.600 -0.036 0.000 0.935 146 E CA -1.165 55.187 56.400 -0.080 0.000 0.775 146 E CB 3.263 32.909 29.700 -0.090 0.000 1.277 146 E HN 0.722 nan 8.360 nan 0.000 0.455 147 M N -0.089 119.520 119.600 0.015 0.000 2.790 147 M HA 0.538 5.018 4.480 0.000 0.000 0.272 147 M C -2.141 174.192 176.300 0.056 0.000 1.168 147 M CA -0.990 54.344 55.300 0.057 0.000 0.829 147 M CB 2.291 34.927 32.600 0.061 0.000 1.675 147 M HN 0.253 nan 8.290 nan 0.000 0.505 148 D N 1.543 121.989 120.400 0.077 0.000 2.163 148 D HA 0.778 5.418 4.640 0.000 0.000 0.248 148 D C -1.300 175.053 176.300 0.088 0.000 1.035 148 D CA 0.149 54.198 54.000 0.083 0.000 0.872 148 D CB 2.126 42.982 40.800 0.093 0.000 1.183 148 D HN 0.680 nan 8.370 nan 0.000 0.445 149 S N -0.453 115.295 115.700 0.081 0.000 2.548 149 S HA 0.198 4.668 4.470 0.000 0.000 0.278 149 S C 0.782 175.418 174.600 0.059 0.000 1.150 149 S CA -0.423 57.824 58.200 0.079 0.000 0.907 149 S CB 0.948 64.195 63.200 0.079 0.000 1.108 149 S HN 0.293 nan 8.310 nan 0.000 0.459 150 S N 4.025 119.754 115.700 0.048 0.000 2.442 150 S HA -0.068 4.403 4.470 0.000 0.000 0.236 150 S C 1.633 176.243 174.600 0.018 0.000 1.007 150 S CA 0.791 59.004 58.200 0.022 0.000 0.965 150 S CB -0.465 62.743 63.200 0.015 0.000 0.773 150 S HN 0.601 nan 8.310 nan 0.000 0.504 151 L N 1.487 122.727 121.223 0.028 0.000 2.265 151 L HA 0.210 4.550 4.340 0.000 0.000 0.215 151 L C 2.602 179.484 176.870 0.019 0.000 1.117 151 L CA 1.077 55.929 54.840 0.020 0.000 0.782 151 L CB -1.172 40.904 42.059 0.029 0.000 0.914 151 L HN 0.516 nan 8.230 nan 0.000 0.441 152 A N -2.420 120.420 122.820 0.034 0.000 2.218 152 A HA 0.026 4.346 4.320 0.000 0.000 0.209 152 A C 1.043 178.637 177.584 0.016 0.000 1.168 152 A CA -0.196 51.863 52.037 0.037 0.000 0.804 152 A CB -0.675 18.375 19.000 0.083 0.000 0.834 152 A HN 0.352 nan 8.150 nan 0.000 0.482 153 c N 2.309 120.914 118.600 0.008 0.000 2.627 153 c HA 0.468 5.039 4.570 0.000 0.000 0.404 153 c C 1.418 175.495 174.090 -0.022 0.000 1.340 153 c CA -0.162 56.164 56.329 -0.005 0.000 1.758 153 c CB -1.090 41.412 42.510 -0.012 0.000 2.501 153 c HN 0.635 nan 8.230 nan 0.000 0.588 154 S N 0.000 115.681 115.700 -0.032 0.000 2.498 154 S HA 0.000 4.470 4.470 0.000 0.000 0.327 154 S CA 0.000 58.173 58.200 -0.046 0.000 1.107 154 S CB 0.000 63.155 63.200 -0.075 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517