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 3fw5_1_B DATA FIRST_RESID 5 DATA SEQUENCE SDLIPAPPLS KVPLQQNFQD NQFQGKWYVV GLAGNAILXX XXXXQKMYAT DATA SEQUENCE IYELKXDKSY NVTSVLFRKK KcDYWIRTFV PGSQPGEFTL GNIKSYPGLT DATA SEQUENCE SYLVRVVSTN YNQHAMVFFK KVSQNREYFK ITLYGRTKEL XXXXKENFIR DATA SEQUENCE FSKSXGLPEN HIVFPVPIDQ cID 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 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.603 174.600 0.004 0.000 1.055 5 S CA 0.000 58.204 58.200 0.007 0.000 1.107 5 S CB 0.000 63.203 63.200 0.005 0.000 0.593 6 D N 1.696 122.100 120.400 0.005 0.000 2.863 6 D HA 0.583 5.223 4.640 0.000 0.000 0.245 6 D C -0.646 175.662 176.300 0.013 0.000 1.211 6 D CA -0.525 53.481 54.000 0.010 0.000 0.888 6 D CB 1.852 42.657 40.800 0.009 0.000 1.483 6 D HN 0.276 nan 8.370 nan 0.000 0.533 7 L N 1.743 122.980 121.223 0.023 0.000 2.295 7 L HA 0.448 4.788 4.340 0.000 0.000 0.285 7 L C 0.860 177.767 176.870 0.061 0.000 1.035 7 L CA -0.947 53.913 54.840 0.034 0.000 0.806 7 L CB 1.121 43.205 42.059 0.042 0.000 1.214 7 L HN 0.456 nan 8.230 nan 0.000 0.426 8 I N 4.119 124.733 120.570 0.074 0.000 2.752 8 I HA 0.082 4.253 4.170 0.000 0.000 0.289 8 I C -1.768 174.474 176.117 0.208 0.000 1.197 8 I CA -1.128 60.244 61.300 0.119 0.000 1.432 8 I CB 0.779 38.853 38.000 0.125 0.000 1.359 8 I HN 0.470 nan 8.210 nan 0.000 0.571 9 P HA 0.024 nan 4.420 nan 0.000 0.267 9 P C -0.703 176.610 177.300 0.023 0.000 1.200 9 P CA -0.242 62.902 63.100 0.074 0.000 0.772 9 P CB 0.529 32.231 31.700 0.004 0.000 0.855 10 A N 4.797 127.579 122.820 -0.062 0.000 2.409 10 A HA 0.444 4.764 4.320 0.000 0.000 0.262 10 A C -1.775 175.572 177.584 -0.396 0.000 1.113 10 A CA -0.976 50.822 52.037 -0.398 0.000 0.790 10 A CB -0.962 17.965 19.000 -0.122 0.000 1.046 10 A HN 0.432 nan 8.150 nan 0.000 0.496 11 P HA 0.404 nan 4.420 nan 0.000 0.274 11 P C -2.670 174.460 177.300 -0.283 0.000 1.246 11 P CA -1.206 61.662 63.100 -0.386 0.000 0.795 11 P CB -0.405 31.016 31.700 -0.465 0.000 1.006 12 P HA 0.082 nan 4.420 nan 0.000 0.272 12 P C 1.253 178.426 177.300 -0.210 0.000 1.230 12 P CA -0.359 62.636 63.100 -0.174 0.000 0.788 12 P CB 0.297 31.914 31.700 -0.137 0.000 0.949 13 L N 0.240 121.366 121.223 -0.162 0.000 2.201 13 L HA -0.125 4.215 4.340 0.000 0.000 0.212 13 L C 2.791 179.563 176.870 -0.164 0.000 1.105 13 L CA 2.358 57.096 54.840 -0.170 0.000 0.775 13 L CB -2.446 39.548 42.059 -0.109 0.000 0.913 13 L HN 0.751 nan 8.230 nan 0.000 0.440 14 S N -0.387 115.233 115.700 -0.133 0.000 2.423 14 S HA -0.151 4.319 4.470 0.000 0.000 0.231 14 S C 2.281 176.808 174.600 -0.123 0.000 1.014 14 S CA 1.690 59.824 58.200 -0.110 0.000 0.965 14 S CB -0.465 62.682 63.200 -0.087 0.000 0.785 14 S HN 0.595 nan 8.310 nan 0.000 0.495 15 K N 0.537 120.839 120.400 -0.164 0.000 2.366 15 K HA 0.496 4.816 4.320 0.000 0.000 0.198 15 K C 0.629 177.114 176.600 -0.192 0.000 1.044 15 K CA 0.915 57.095 56.287 -0.178 0.000 0.973 15 K CB -0.515 31.850 32.500 -0.224 0.000 0.767 15 K HN 0.340 nan 8.250 nan 0.000 0.475 16 V N 3.098 122.866 119.914 -0.244 0.000 2.328 16 V HA 0.281 4.401 4.120 0.000 0.000 0.278 16 V C -2.623 173.394 176.094 -0.127 0.000 1.021 16 V CA -2.264 59.898 62.300 -0.230 0.000 0.838 16 V CB 1.150 32.606 31.823 -0.611 0.000 0.999 16 V HN 0.250 nan 8.190 nan 0.000 0.447 17 P HA 0.367 nan 4.420 nan 0.000 0.274 17 P C -0.817 176.427 177.300 -0.093 0.000 1.246 17 P CA -0.558 62.507 63.100 -0.059 0.000 0.795 17 P CB 0.889 32.570 31.700 -0.033 0.000 1.006 18 L N 1.065 122.233 121.223 -0.091 0.000 2.334 18 L HA 0.437 4.777 4.340 0.000 0.000 0.276 18 L C -0.207 176.618 176.870 -0.074 0.000 1.014 18 L CA -0.927 53.846 54.840 -0.111 0.000 0.815 18 L CB 1.494 43.482 42.059 -0.118 0.000 1.268 18 L HN 0.212 nan 8.230 nan 0.000 0.428 19 Q N 2.892 122.651 119.800 -0.068 0.000 2.274 19 Q HA 0.052 4.393 4.340 0.000 0.000 0.280 19 Q C -0.612 175.433 176.000 0.075 0.000 1.047 19 Q CA 0.756 56.570 55.803 0.018 0.000 0.907 19 Q CB 0.389 29.195 28.738 0.114 0.000 1.171 19 Q HN 0.663 nan 8.270 nan 0.000 0.381 20 Q N 4.124 123.963 119.800 0.065 0.000 2.297 20 Q HA 0.081 4.421 4.340 0.000 0.000 0.267 20 Q C -0.602 175.471 176.000 0.123 0.000 1.006 20 Q CA 0.120 55.965 55.803 0.071 0.000 0.896 20 Q CB 0.393 29.158 28.738 0.045 0.000 1.186 20 Q HN 0.836 nan 8.270 nan 0.000 0.392 21 N N 3.493 122.264 118.700 0.119 0.000 2.708 21 N HA -0.255 4.485 4.740 0.000 0.000 0.255 21 N C -1.462 174.169 175.510 0.202 0.000 1.046 21 N CA 0.457 53.585 53.050 0.130 0.000 0.715 21 N CB -1.225 37.316 38.487 0.090 0.000 0.895 21 N HN 0.631 nan 8.380 nan 0.000 0.545 22 F N 0.661 120.666 119.950 0.091 0.000 2.563 22 F HA 0.207 4.734 4.527 0.000 0.000 0.363 22 F C 0.708 176.598 175.800 0.150 0.000 1.123 22 F CA 0.368 58.462 58.000 0.158 0.000 1.307 22 F CB 0.657 39.697 39.000 0.067 0.000 1.115 22 F HN 0.152 nan 8.300 nan 0.000 0.592 23 Q N 5.010 124.417 119.800 -0.655 0.000 2.394 23 Q HA 0.135 4.475 4.340 0.000 0.000 0.261 23 Q C 0.498 176.090 176.000 -0.681 0.000 1.023 23 Q CA -0.450 55.020 55.803 -0.555 0.000 0.720 23 Q CB 1.233 29.622 28.738 -0.581 0.000 1.241 23 Q HN 0.831 nan 8.270 nan 0.000 0.483 24 D N 1.406 121.645 120.400 -0.268 0.000 2.178 24 D HA -0.197 4.443 4.640 0.000 0.000 0.202 24 D C 1.415 177.835 176.300 0.200 0.000 0.974 24 D CA 1.744 55.852 54.000 0.180 0.000 0.841 24 D CB -0.474 40.582 40.800 0.426 0.000 0.953 24 D HN 0.586 nan 8.370 nan 0.000 0.478 25 N N 0.756 119.473 118.700 0.028 0.000 2.223 25 N HA -0.183 4.557 4.740 0.000 0.000 0.185 25 N C 2.035 177.549 175.510 0.008 0.000 1.016 25 N CA 1.533 54.595 53.050 0.020 0.000 0.863 25 N CB -0.867 37.599 38.487 -0.035 0.000 0.983 25 N HN 0.429 nan 8.380 nan 0.000 0.429 26 Q N -2.057 117.684 119.800 -0.098 0.000 2.269 26 Q HA 0.163 4.503 4.340 0.000 0.000 0.201 26 Q C 1.424 177.525 176.000 0.167 0.000 0.946 26 Q CA 0.596 56.339 55.803 -0.100 0.000 0.877 26 Q CB -0.027 28.426 28.738 -0.474 0.000 0.963 26 Q HN 0.789 nan 8.270 nan 0.000 0.472 27 F N 2.488 122.542 119.950 0.173 0.000 2.558 27 F HA -0.044 4.483 4.527 0.000 0.000 0.298 27 F C 1.186 177.206 175.800 0.367 0.000 1.119 27 F CA -0.014 58.234 58.000 0.413 0.000 1.451 27 F CB 0.331 39.591 39.000 0.434 0.000 1.091 27 F HN -0.006 nan 8.300 nan 0.000 0.563 28 Q N 0.906 120.927 119.800 0.368 0.000 2.395 28 Q HA 0.444 4.784 4.340 0.000 0.000 0.271 28 Q C 0.288 176.292 176.000 0.006 0.000 1.026 28 Q CA 0.416 56.410 55.803 0.319 0.000 0.900 28 Q CB 0.903 29.822 28.738 0.302 0.000 1.266 28 Q HN 0.336 nan 8.270 nan 0.000 0.430 29 G N 0.813 109.612 108.800 -0.002 0.000 2.384 29 G HA2 -0.149 3.811 3.960 0.000 0.000 0.668 29 G HA3 -0.149 3.811 3.960 0.000 0.000 0.668 29 G C -1.544 173.180 174.900 -0.294 0.000 1.280 29 G CA -0.477 44.510 45.100 -0.188 0.000 0.992 29 G HN 0.817 nan 8.290 nan 0.000 0.512 30 K N -0.425 119.749 120.400 -0.377 0.000 2.322 30 K HA 0.458 4.778 4.320 0.000 0.000 0.283 30 K C -0.873 175.329 176.600 -0.663 0.000 1.042 30 K CA -0.448 55.600 56.287 -0.398 0.000 0.958 30 K CB 0.441 32.711 32.500 -0.384 0.000 0.984 30 K HN 0.427 nan 8.250 nan 0.000 0.473 31 W N 3.654 124.690 121.300 -0.440 0.000 2.632 31 W HA 0.293 4.953 4.660 0.000 0.000 0.328 31 W C -0.897 175.421 176.519 -0.336 0.000 1.044 31 W CA -0.682 56.404 57.345 -0.432 0.000 1.225 31 W CB 0.917 29.971 29.460 -0.675 0.000 1.396 31 W HN 0.426 nan 8.180 nan 0.000 0.499 32 Y N 1.871 122.291 120.300 0.200 0.000 2.336 32 Y HA 0.314 4.864 4.550 0.000 0.000 0.335 32 Y C 0.506 176.490 175.900 0.141 0.000 1.046 32 Y CA -0.883 57.284 58.100 0.112 0.000 1.198 32 Y CB 0.525 39.018 38.460 0.055 0.000 1.182 32 Y HN -0.009 nan 8.280 nan 0.000 0.502 33 V N 5.921 125.893 119.914 0.098 0.000 2.364 33 V HA -0.032 4.088 4.120 0.000 0.000 0.252 33 V C 0.672 176.710 176.094 -0.094 0.000 1.075 33 V CA 0.220 62.452 62.300 -0.114 0.000 1.033 33 V CB -0.345 31.099 31.823 -0.631 0.000 1.116 33 V HN 0.836 nan 8.190 nan 0.000 0.488 34 V N 3.786 123.676 119.914 -0.041 0.000 2.992 34 V HA 0.293 4.413 4.120 0.000 0.000 0.250 34 V C 1.235 177.283 176.094 -0.077 0.000 1.090 34 V CA 1.143 63.443 62.300 -0.001 0.000 1.101 34 V CB 0.100 31.960 31.823 0.063 0.000 0.743 34 V HN 0.803 nan 8.190 nan 0.000 0.468 35 G N -0.114 108.469 108.800 -0.361 0.000 2.617 35 G HA2 0.654 4.614 3.960 0.000 0.000 0.306 35 G HA3 0.654 4.614 3.960 0.000 0.000 0.306 35 G C -1.639 172.907 174.900 -0.590 0.000 1.360 35 G CA -0.316 44.340 45.100 -0.739 0.000 0.983 35 G HN 0.067 nan 8.290 nan 0.000 0.496 36 L N 2.054 123.106 121.223 -0.285 0.000 2.504 36 L HA 0.726 5.066 4.340 0.000 0.000 0.265 36 L C -0.441 176.484 176.870 0.091 0.000 0.975 36 L CA -0.721 54.095 54.840 -0.039 0.000 0.864 36 L CB 1.324 43.367 42.059 -0.026 0.000 1.212 36 L HN 0.716 nan 8.230 nan 0.000 0.416 37 A N 3.263 126.227 122.820 0.240 0.000 2.355 37 A HA 0.993 5.313 4.320 0.000 0.000 0.317 37 A C -0.300 177.272 177.584 -0.020 0.000 1.094 37 A CA 0.027 52.103 52.037 0.065 0.000 0.764 37 A CB 1.842 20.803 19.000 -0.064 0.000 1.230 37 A HN 0.831 nan 8.150 nan 0.000 0.448 38 G N 0.178 108.889 108.800 -0.148 0.000 2.559 38 G HA2 0.384 4.344 3.960 0.000 0.000 0.291 38 G HA3 0.384 4.344 3.960 0.000 0.000 0.291 38 G C 0.189 174.815 174.900 -0.457 0.000 1.424 38 G CA -0.070 44.825 45.100 -0.341 0.000 0.786 38 G HN 0.544 nan 8.290 nan 0.000 0.485 39 N N -0.328 117.937 118.700 -0.726 0.000 2.109 39 N HA -0.029 4.711 4.740 0.000 0.000 0.188 39 N C 2.308 177.673 175.510 -0.240 0.000 1.034 39 N CA 2.095 54.825 53.050 -0.534 0.000 0.846 39 N CB -0.118 38.031 38.487 -0.562 0.000 1.010 39 N HN 0.613 nan 8.380 nan 0.000 0.425 40 A N 0.505 123.203 122.820 -0.202 0.000 2.132 40 A HA 0.370 4.690 4.320 0.000 0.000 0.213 40 A C 1.266 178.790 177.584 -0.100 0.000 1.154 40 A CA 0.443 52.411 52.037 -0.115 0.000 0.753 40 A CB -0.781 18.166 19.000 -0.089 0.000 0.826 40 A HN 0.305 nan 8.150 nan 0.000 0.469 41 I N 0.186 120.682 120.570 -0.124 0.000 2.587 41 I HA 0.534 4.704 4.170 0.000 0.000 0.284 41 I C 0.523 176.599 176.117 -0.068 0.000 1.134 41 I CA 0.300 61.549 61.300 -0.085 0.000 1.410 41 I CB -1.225 36.724 38.000 -0.085 0.000 1.392 41 I HN 0.685 nan 8.210 nan 0.000 0.545 50 K N 1.824 122.296 120.400 0.120 0.000 2.350 50 K HA 0.770 5.090 4.320 0.000 0.000 0.279 50 K C 0.458 177.185 176.600 0.211 0.000 1.027 50 K CA 0.265 56.648 56.287 0.161 0.000 0.969 50 K CB 0.822 33.428 32.500 0.176 0.000 0.954 50 K HN 1.047 nan 8.250 nan 0.000 0.474 51 M N 2.522 122.237 119.600 0.192 0.000 2.243 51 M HA 0.447 4.927 4.480 0.000 0.000 0.341 51 M C -0.510 175.956 176.300 0.278 0.000 1.130 51 M CA -0.016 55.391 55.300 0.179 0.000 1.162 51 M CB 0.263 32.927 32.600 0.106 0.000 1.497 51 M HN 0.806 nan 8.290 nan 0.000 0.456 52 Y N 1.816 122.210 120.300 0.156 0.000 2.605 52 Y HA 0.874 5.424 4.550 0.000 0.000 0.343 52 Y C -1.449 174.563 175.900 0.187 0.000 1.036 52 Y CA -1.326 56.868 58.100 0.156 0.000 1.065 52 Y CB 1.011 39.537 38.460 0.111 0.000 1.288 52 Y HN 0.688 nan 8.280 nan 0.000 0.481 53 A N 0.846 123.816 122.820 0.251 0.000 2.384 53 A HA 0.849 5.169 4.320 0.000 0.000 0.312 53 A C -1.114 176.563 177.584 0.155 0.000 1.113 53 A CA -0.865 51.233 52.037 0.101 0.000 0.779 53 A CB 1.400 20.396 19.000 -0.007 0.000 1.307 53 A HN 0.783 nan 8.150 nan 0.000 0.436 54 T N 1.300 115.906 114.554 0.086 0.000 2.890 54 T HA 0.426 4.776 4.350 0.000 0.000 0.295 54 T C -0.671 174.036 174.700 0.013 0.000 0.993 54 T CA -0.144 62.001 62.100 0.075 0.000 0.979 54 T CB 0.617 69.597 68.868 0.188 0.000 0.967 54 T HN 0.506 nan 8.240 nan 0.000 0.441 55 I N 3.622 124.148 120.570 -0.073 0.000 2.312 55 I HA 0.300 4.470 4.170 0.000 0.000 0.291 55 I C -0.462 175.593 176.117 -0.103 0.000 1.031 55 I CA -1.109 60.154 61.300 -0.062 0.000 1.293 55 I CB -0.570 37.385 38.000 -0.074 0.000 1.403 55 I HN 0.757 nan 8.210 nan 0.000 0.484 56 Y N 2.850 123.099 120.300 -0.086 0.000 2.676 56 Y HA 0.460 5.010 4.550 0.000 0.000 0.338 56 Y C 1.079 177.087 175.900 0.179 0.000 1.057 56 Y CA -0.391 57.707 58.100 -0.003 0.000 1.314 56 Y CB 0.515 38.916 38.460 -0.099 0.000 1.164 56 Y HN 0.818 nan 8.280 nan 0.000 0.509 57 E N 3.207 123.538 120.200 0.219 0.000 2.052 57 E HA 0.356 4.706 4.350 0.000 0.000 0.283 57 E C -0.627 176.087 176.600 0.190 0.000 1.071 57 E CA -0.540 55.958 56.400 0.164 0.000 0.851 57 E CB 1.083 30.817 29.700 0.056 0.000 1.066 57 E HN 0.444 nan 8.360 nan 0.000 0.396 58 L N 4.903 126.208 121.223 0.137 0.000 2.485 58 L HA 0.240 4.581 4.340 0.000 0.000 0.279 58 L C 0.747 177.580 176.870 -0.062 0.000 1.124 58 L CA -0.124 54.661 54.840 -0.092 0.000 0.888 58 L CB -0.580 41.443 42.059 -0.060 0.000 1.217 58 L HN 0.848 nan 8.230 nan 0.000 0.464 62 K N 0.149 120.559 120.400 0.017 0.000 2.536 62 K HA 0.706 5.026 4.320 0.000 0.000 0.203 62 K C 0.968 177.570 176.600 0.003 0.000 1.063 62 K CA 0.907 57.201 56.287 0.011 0.000 1.063 62 K CB 0.153 32.681 32.500 0.046 0.000 0.843 62 K HN 1.127 nan 8.250 nan 0.000 0.521 63 S N -1.471 114.222 115.700 -0.011 0.000 2.776 63 S HA 0.817 5.288 4.470 0.000 0.000 0.306 63 S C -0.517 174.011 174.600 -0.120 0.000 1.114 63 S CA -0.675 57.555 58.200 0.051 0.000 0.973 63 S CB 0.650 63.939 63.200 0.148 0.000 1.250 63 S HN 0.292 nan 8.310 nan 0.000 0.549 64 Y N 0.442 120.838 120.300 0.161 0.000 2.409 64 Y HA 0.467 5.017 4.550 0.000 0.000 0.343 64 Y C 0.360 176.257 175.900 -0.005 0.000 0.973 64 Y CA -0.731 57.414 58.100 0.075 0.000 1.064 64 Y CB 1.827 40.308 38.460 0.034 0.000 1.207 64 Y HN 0.710 nan 8.280 nan 0.000 0.452 65 N N 2.964 121.731 118.700 0.110 0.000 2.609 65 N HA 0.259 4.999 4.740 0.000 0.000 0.234 65 N C -1.647 173.776 175.510 -0.144 0.000 1.001 65 N CA -0.144 52.904 53.050 -0.003 0.000 0.926 65 N CB 0.891 39.384 38.487 0.010 0.000 1.130 65 N HN 0.353 nan 8.380 nan 0.000 0.510 66 V N 3.364 123.088 119.914 -0.317 0.000 2.389 66 V HA 0.181 4.302 4.120 0.000 0.000 0.264 66 V C 0.319 176.224 176.094 -0.315 0.000 1.049 66 V CA -0.118 61.839 62.300 -0.571 0.000 0.932 66 V CB 0.818 32.003 31.823 -1.064 0.000 1.011 66 V HN 0.493 nan 8.190 nan 0.000 0.475 67 T N 3.728 118.137 114.554 -0.241 0.000 2.758 67 T HA 0.306 4.656 4.350 0.000 0.000 0.285 67 T C 0.176 174.819 174.700 -0.094 0.000 0.981 67 T CA -0.322 61.703 62.100 -0.126 0.000 0.965 67 T CB 1.158 69.979 68.868 -0.078 0.000 0.927 67 T HN 0.538 nan 8.240 nan 0.000 0.448 68 S N 2.654 118.325 115.700 -0.049 0.000 2.423 68 S HA 0.499 4.969 4.470 0.000 0.000 0.317 68 S C 0.432 175.065 174.600 0.055 0.000 1.065 68 S CA -0.694 57.522 58.200 0.027 0.000 1.111 68 S CB 0.424 63.629 63.200 0.009 0.000 0.968 68 S HN 0.796 nan 8.310 nan 0.000 0.474 69 V N 3.466 123.440 119.914 0.100 0.000 2.389 69 V HA 0.796 4.916 4.120 0.000 0.000 0.264 69 V C -0.029 176.177 176.094 0.187 0.000 1.049 69 V CA -0.273 62.093 62.300 0.109 0.000 0.932 69 V CB 0.227 32.101 31.823 0.086 0.000 1.011 69 V HN 0.858 nan 8.190 nan 0.000 0.475 70 L N 4.833 126.145 121.223 0.149 0.000 2.401 70 L HA 0.929 5.269 4.340 0.000 0.000 0.266 70 L C -0.748 176.249 176.870 0.211 0.000 0.991 70 L CA -0.896 54.050 54.840 0.177 0.000 0.818 70 L CB 1.454 43.528 42.059 0.025 0.000 1.321 70 L HN 0.933 nan 8.230 nan 0.000 0.413 71 F N 2.891 122.881 119.950 0.066 0.000 2.404 71 F HA 0.895 5.422 4.527 0.000 0.000 0.354 71 F C 0.096 175.915 175.800 0.031 0.000 1.122 71 F CA -0.702 57.326 58.000 0.047 0.000 1.080 71 F CB 0.917 39.953 39.000 0.059 0.000 1.131 71 F HN 1.122 nan 8.300 nan 0.000 0.471 72 R N 3.321 123.606 120.500 -0.359 0.000 2.560 72 R HA 0.606 4.946 4.340 0.000 0.000 0.267 72 R C 0.187 176.311 176.300 -0.294 0.000 1.150 72 R CA -0.267 55.592 56.100 -0.401 0.000 0.997 72 R CB 0.036 30.227 30.300 -0.183 0.000 1.250 72 R HN 1.631 nan 8.270 nan 0.000 0.433 73 K N -0.837 119.372 120.400 -0.317 0.000 3.338 73 K HA -0.103 4.218 4.320 0.000 0.000 0.292 73 K C -0.106 176.437 176.600 -0.096 0.000 1.268 73 K CA 1.390 57.579 56.287 -0.165 0.000 0.853 73 K CB -2.427 30.012 32.500 -0.102 0.000 1.342 73 K HN 1.386 nan 8.250 nan 0.000 0.501 74 K N 0.632 120.984 120.400 -0.081 0.000 2.367 74 K HA 0.629 4.949 4.320 0.000 0.000 0.263 74 K C -0.261 176.414 176.600 0.124 0.000 1.000 74 K CA -0.277 55.885 56.287 -0.209 0.000 0.891 74 K CB 1.408 33.802 32.500 -0.176 0.000 1.117 74 K HN 0.571 nan 8.250 nan 0.000 0.443 75 K N 0.281 120.764 120.400 0.138 0.000 2.305 75 K HA 0.586 4.906 4.320 0.000 0.000 0.268 75 K C -0.978 175.787 176.600 0.275 0.000 1.034 75 K CA -0.845 55.558 56.287 0.193 0.000 0.879 75 K CB 1.988 34.536 32.500 0.079 0.000 1.506 75 K HN 0.488 nan 8.250 nan 0.000 0.425 76 c N 1.764 120.468 118.600 0.172 0.000 2.301 76 c HA 0.429 4.999 4.570 0.000 0.000 0.323 76 c C -0.716 173.427 174.090 0.088 0.000 1.265 76 c CA -0.891 55.532 56.329 0.158 0.000 1.503 76 c CB 0.149 42.726 42.510 0.113 0.000 2.195 76 c HN 0.494 nan 8.230 nan 0.000 0.477 77 D N 1.017 121.463 120.400 0.078 0.000 2.181 77 D HA 0.525 5.165 4.640 0.000 0.000 0.248 77 D C -0.332 175.985 176.300 0.028 0.000 1.020 77 D CA 0.289 54.309 54.000 0.035 0.000 0.891 77 D CB 1.359 42.165 40.800 0.010 0.000 1.187 77 D HN 0.707 nan 8.370 nan 0.000 0.443 78 Y N -1.351 118.956 120.300 0.011 0.000 2.331 78 Y HA 0.523 5.073 4.550 0.000 0.000 0.334 78 Y C -0.235 175.660 175.900 -0.009 0.000 0.960 78 Y CA -1.506 56.596 58.100 0.003 0.000 1.130 78 Y CB 0.264 38.726 38.460 0.002 0.000 1.164 78 Y HN 0.630 nan 8.280 nan 0.000 0.458 79 W N 2.164 123.453 121.300 -0.018 0.000 2.291 79 W HA 0.749 5.409 4.660 0.000 0.000 0.312 79 W C -0.491 176.015 176.519 -0.022 0.000 1.061 79 W CA -1.044 56.290 57.345 -0.018 0.000 1.296 79 W CB -0.171 29.268 29.460 -0.036 0.000 1.223 79 W HN 1.653 nan 8.180 nan 0.000 0.421 80 I N 3.056 123.623 120.570 -0.005 0.000 2.315 80 I HA 0.862 5.032 4.170 0.000 0.000 0.291 80 I C -0.108 176.028 176.117 0.031 0.000 1.006 80 I CA -1.795 59.499 61.300 -0.010 0.000 1.265 80 I CB 0.726 38.723 38.000 -0.005 0.000 1.387 80 I HN 0.711 nan 8.210 nan 0.000 0.475 81 R N 3.151 123.654 120.500 0.004 0.000 2.808 81 R HA 0.795 5.135 4.340 0.000 0.000 0.272 81 R C -0.945 175.397 176.300 0.070 0.000 0.995 81 R CA -0.787 55.362 56.100 0.081 0.000 0.917 81 R CB 2.310 32.665 30.300 0.091 0.000 1.217 81 R HN 0.771 nan 8.270 nan 0.000 0.471 82 T N 1.616 116.285 114.554 0.191 0.000 2.807 82 T HA 0.449 4.799 4.350 0.000 0.000 0.279 82 T C -0.809 174.164 174.700 0.455 0.000 0.993 82 T CA -0.365 61.871 62.100 0.226 0.000 0.970 82 T CB 0.565 69.533 68.868 0.167 0.000 0.950 82 T HN 0.282 nan 8.240 nan 0.000 0.441 83 F N 2.605 122.612 119.950 0.095 0.000 2.325 83 F HA 0.418 4.945 4.527 0.000 0.000 0.369 83 F C 0.102 176.057 175.800 0.258 0.000 1.095 83 F CA -1.041 57.048 58.000 0.149 0.000 1.082 83 F CB 1.132 40.149 39.000 0.027 0.000 1.289 83 F HN 0.200 nan 8.300 nan 0.000 0.462 84 V N 5.673 125.813 119.914 0.378 0.000 2.465 84 V HA 0.233 4.353 4.120 0.000 0.000 0.279 84 V C -1.910 174.435 176.094 0.418 0.000 1.045 84 V CA -1.986 60.515 62.300 0.334 0.000 0.938 84 V CB 0.978 32.923 31.823 0.204 0.000 0.986 84 V HN 0.452 nan 8.190 nan 0.000 0.467 85 P HA 0.168 nan 4.420 nan 0.000 0.268 85 P C 0.231 177.570 177.300 0.065 0.000 1.205 85 P CA 0.376 63.629 63.100 0.254 0.000 0.771 85 P CB 1.042 32.868 31.700 0.210 0.000 0.858 86 G N 1.276 110.027 108.800 -0.082 0.000 2.773 86 G HA2 0.214 4.174 3.960 0.000 0.000 0.186 86 G HA3 0.214 4.174 3.960 0.000 0.000 0.186 86 G C 1.118 175.972 174.900 -0.076 0.000 1.411 86 G CA -0.234 44.826 45.100 -0.066 0.000 1.054 86 G HN 0.403 nan 8.290 nan 0.000 0.579 87 S N -0.198 115.456 115.700 -0.077 0.000 2.338 87 S HA -0.014 4.456 4.470 0.000 0.000 0.218 87 S C 1.167 175.722 174.600 -0.075 0.000 1.032 87 S CA 0.984 59.148 58.200 -0.060 0.000 0.999 87 S CB -0.267 62.901 63.200 -0.052 0.000 0.905 87 S HN 0.518 nan 8.310 nan 0.000 0.439 88 Q N 1.692 121.424 119.800 -0.113 0.000 2.227 88 Q HA 0.336 4.676 4.340 0.000 0.000 0.245 88 Q C -2.669 173.226 176.000 -0.174 0.000 0.926 88 Q CA -2.385 53.348 55.803 -0.116 0.000 0.895 88 Q CB 0.568 29.233 28.738 -0.121 0.000 1.230 88 Q HN 0.182 nan 8.270 nan 0.000 0.450 89 P HA 0.026 nan 4.420 nan 0.000 0.271 89 P C 0.270 177.412 177.300 -0.262 0.000 1.233 89 P CA 0.632 63.687 63.100 -0.076 0.000 0.764 89 P CB 0.753 32.519 31.700 0.109 0.000 0.825 90 G N 0.831 109.167 108.800 -0.774 0.000 2.380 90 G HA2 -0.109 3.851 3.960 0.000 0.000 0.197 90 G HA3 -0.109 3.851 3.960 0.000 0.000 0.197 90 G C 0.164 174.340 174.900 -1.207 0.000 1.001 90 G CA 0.139 44.369 45.100 -1.449 0.000 0.668 90 G HN 0.858 nan 8.290 nan 0.000 0.483 91 E N 0.061 119.681 120.200 -0.966 0.000 2.242 91 E HA 0.823 5.173 4.350 0.000 0.000 0.275 91 E C -0.704 175.323 176.600 -0.956 0.000 1.002 91 E CA -0.449 55.515 56.400 -0.727 0.000 0.841 91 E CB 1.307 30.786 29.700 -0.367 0.000 1.109 91 E HN 0.706 nan 8.360 nan 0.000 0.394 92 F N -0.362 119.529 119.950 -0.098 0.000 2.629 92 F HA 0.733 5.260 4.527 0.000 0.000 0.316 92 F C 0.496 176.257 175.800 -0.065 0.000 1.081 92 F CA -0.778 57.201 58.000 -0.035 0.000 0.954 92 F CB 2.808 41.823 39.000 0.026 0.000 1.337 92 F HN 0.518 nan 8.300 nan 0.000 0.474 93 T N 0.805 115.469 114.554 0.184 0.000 2.907 93 T HA 0.608 4.958 4.350 0.000 0.000 0.290 93 T C -1.586 173.154 174.700 0.067 0.000 1.066 93 T CA -0.615 61.564 62.100 0.133 0.000 1.012 93 T CB 1.284 70.219 68.868 0.111 0.000 1.184 93 T HN 0.525 nan 8.240 nan 0.000 0.522 94 L N 2.921 124.150 121.223 0.009 0.000 2.360 94 L HA 0.609 4.949 4.340 0.000 0.000 0.276 94 L C 0.825 177.701 176.870 0.011 0.000 1.121 94 L CA 0.303 55.032 54.840 -0.184 0.000 0.845 94 L CB 0.214 41.908 42.059 -0.608 0.000 1.143 94 L HN 0.770 nan 8.230 nan 0.000 0.452 95 G N 2.744 111.602 108.800 0.097 0.000 2.403 95 G HA2 0.369 4.329 3.960 0.000 0.000 0.259 95 G HA3 0.369 4.329 3.960 0.000 0.000 0.259 95 G C 0.455 175.451 174.900 0.159 0.000 1.244 95 G CA 0.162 45.342 45.100 0.133 0.000 0.849 95 G HN 1.463 nan 8.290 nan 0.000 0.532 96 N N -0.488 118.288 118.700 0.127 0.000 2.738 96 N HA -0.247 4.493 4.740 0.000 0.000 0.249 96 N C 1.553 177.189 175.510 0.209 0.000 1.047 96 N CA 1.211 54.333 53.050 0.119 0.000 0.707 96 N CB -1.973 36.554 38.487 0.067 0.000 0.937 96 N HN 1.417 nan 8.380 nan 0.000 0.545 97 I N -1.148 119.534 120.570 0.186 0.000 2.454 97 I HA 0.066 4.236 4.170 0.000 0.000 0.254 97 I C 2.887 179.140 176.117 0.225 0.000 1.156 97 I CA 2.964 64.391 61.300 0.212 0.000 1.433 97 I CB -1.144 36.909 38.000 0.089 0.000 1.082 97 I HN 1.173 nan 8.210 nan 0.000 0.432 98 K N 0.499 120.978 120.400 0.132 0.000 2.211 98 K HA -0.141 4.179 4.320 0.000 0.000 0.203 98 K C 2.133 178.766 176.600 0.055 0.000 1.050 98 K CA 1.686 58.024 56.287 0.084 0.000 0.945 98 K CB -1.437 31.092 32.500 0.049 0.000 0.732 98 K HN 0.896 nan 8.250 nan 0.000 0.451 99 S N -0.688 115.014 115.700 0.003 0.000 2.481 99 S HA 0.031 4.502 4.470 0.000 0.000 0.231 99 S C 0.531 175.004 174.600 -0.213 0.000 0.996 99 S CA -0.095 58.019 58.200 -0.144 0.000 0.942 99 S CB -0.585 62.455 63.200 -0.267 0.000 0.768 99 S HN 0.521 nan 8.310 nan 0.000 0.520 100 Y N 3.268 123.561 120.300 -0.011 0.000 2.404 100 Y HA 0.466 5.016 4.550 0.000 0.000 0.344 100 Y C -2.468 173.432 175.900 0.001 0.000 0.995 100 Y CA -2.672 55.421 58.100 -0.011 0.000 1.201 100 Y CB 0.004 38.451 38.460 -0.022 0.000 1.151 100 Y HN 0.121 nan 8.280 nan 0.000 0.517 101 P HA 0.136 nan 4.420 nan 0.000 0.266 101 P C 0.907 178.259 177.300 0.086 0.000 1.215 101 P CA 1.051 64.195 63.100 0.074 0.000 0.763 101 P CB 0.826 32.552 31.700 0.043 0.000 0.806 102 G N 1.759 110.602 108.800 0.072 0.000 2.358 102 G HA2 -0.279 3.681 3.960 0.000 0.000 0.224 102 G HA3 -0.279 3.681 3.960 0.000 0.000 0.224 102 G C 0.054 174.997 174.900 0.071 0.000 1.073 102 G CA -0.039 45.099 45.100 0.063 0.000 0.635 102 G HN 0.653 nan 8.290 nan 0.000 0.509 103 L N 3.846 125.126 121.223 0.095 0.000 2.565 103 L HA 0.582 4.922 4.340 0.000 0.000 0.275 103 L C 2.016 178.939 176.870 0.089 0.000 1.137 103 L CA 1.714 56.609 54.840 0.091 0.000 0.915 103 L CB -0.163 41.943 42.059 0.078 0.000 1.232 103 L HN 0.891 nan 8.230 nan 0.000 0.473 104 T N 0.477 115.077 114.554 0.076 0.000 3.021 104 T HA 0.203 4.553 4.350 0.000 0.000 0.245 104 T C 0.864 175.607 174.700 0.073 0.000 1.028 104 T CA 0.534 62.673 62.100 0.066 0.000 1.139 104 T CB 0.067 68.965 68.868 0.051 0.000 0.884 104 T HN 0.564 nan 8.240 nan 0.000 0.457 105 S N 0.076 115.825 115.700 0.081 0.000 2.568 105 S HA 0.718 5.188 4.470 0.000 0.000 0.293 105 S C -2.006 172.681 174.600 0.144 0.000 1.089 105 S CA -0.718 57.535 58.200 0.088 0.000 0.945 105 S CB 2.001 65.232 63.200 0.051 0.000 1.077 105 S HN 0.465 nan 8.310 nan 0.000 0.485 106 Y N 1.151 121.440 120.300 -0.019 0.000 2.436 106 Y HA 0.599 5.149 4.550 0.000 0.000 0.327 106 Y C -1.559 174.316 175.900 -0.042 0.000 1.138 106 Y CA -0.621 57.454 58.100 -0.042 0.000 1.042 106 Y CB 1.233 39.644 38.460 -0.082 0.000 1.302 106 Y HN 0.591 nan 8.280 nan 0.000 0.439 107 L N 6.473 127.515 121.223 -0.302 0.000 2.455 107 L HA 0.938 5.278 4.340 0.000 0.000 0.264 107 L C -1.996 174.713 176.870 -0.268 0.000 0.968 107 L CA -0.540 54.205 54.840 -0.158 0.000 0.827 107 L CB 1.602 43.617 42.059 -0.074 0.000 1.317 107 L HN 0.610 nan 8.230 nan 0.000 0.407 108 V N 3.881 123.705 119.914 -0.149 0.000 2.656 108 V HA 0.727 4.847 4.120 0.000 0.000 0.307 108 V C -0.388 175.627 176.094 -0.132 0.000 1.051 108 V CA -0.740 61.425 62.300 -0.226 0.000 0.893 108 V CB 2.043 33.768 31.823 -0.163 0.000 0.999 108 V HN 0.954 nan 8.190 nan 0.000 0.426 109 R N 2.937 123.332 120.500 -0.174 0.000 2.538 109 R HA 0.678 5.018 4.340 0.000 0.000 0.292 109 R C -1.751 174.434 176.300 -0.193 0.000 1.008 109 R CA -0.500 55.505 56.100 -0.159 0.000 0.896 109 R CB 2.131 32.391 30.300 -0.068 0.000 1.187 109 R HN 0.499 nan 8.270 nan 0.000 0.440 110 V N 6.069 125.808 119.914 -0.292 0.000 2.415 110 V HA 0.029 4.149 4.120 0.000 0.000 0.267 110 V C 1.263 177.233 176.094 -0.207 0.000 1.042 110 V CA -0.102 62.026 62.300 -0.286 0.000 1.000 110 V CB 1.025 32.570 31.823 -0.464 0.000 1.015 110 V HN 0.764 nan 8.190 nan 0.000 0.478 111 V N 3.899 123.718 119.914 -0.159 0.000 2.283 111 V HA -0.016 4.104 4.120 0.000 0.000 0.243 111 V C 0.983 176.964 176.094 -0.187 0.000 1.039 111 V CA 1.736 63.925 62.300 -0.185 0.000 1.016 111 V CB -0.091 31.552 31.823 -0.298 0.000 0.650 111 V HN 0.970 nan 8.190 nan 0.000 0.449 112 S N -2.047 113.543 115.700 -0.183 0.000 2.550 112 S HA 0.654 5.124 4.470 0.000 0.000 0.270 112 S C -0.763 173.754 174.600 -0.138 0.000 1.145 112 S CA -0.311 57.799 58.200 -0.150 0.000 0.852 112 S CB 2.528 65.627 63.200 -0.168 0.000 1.119 112 S HN 0.253 nan 8.310 nan 0.000 0.465 113 T N 1.027 115.476 114.554 -0.175 0.000 3.225 113 T HA 0.401 4.751 4.350 0.000 0.000 0.356 113 T C -0.797 173.674 174.700 -0.383 0.000 1.460 113 T CA -0.426 61.525 62.100 -0.247 0.000 1.126 113 T CB 0.943 69.646 68.868 -0.275 0.000 1.321 113 T HN 0.857 nan 8.240 nan 0.000 0.478 114 N N 3.012 121.602 118.700 -0.183 0.000 2.270 114 N HA 0.108 4.848 4.740 0.000 0.000 0.198 114 N C 0.815 176.394 175.510 0.115 0.000 1.117 114 N CA 0.200 53.216 53.050 -0.057 0.000 0.845 114 N CB -0.605 37.913 38.487 0.051 0.000 0.980 114 N HN 0.792 nan 8.380 nan 0.000 0.486 115 Y N -1.144 119.312 120.300 0.260 0.000 2.769 115 Y HA -0.452 4.098 4.550 0.000 0.000 0.487 115 Y C 2.353 178.381 175.900 0.213 0.000 1.131 115 Y CA 1.952 60.236 58.100 0.307 0.000 2.888 115 Y CB -2.003 36.562 38.460 0.175 0.000 0.920 115 Y HN 0.423 nan 8.280 nan 0.000 0.553 116 N N -0.091 118.773 118.700 0.273 0.000 2.270 116 N HA 0.193 4.933 4.740 0.000 0.000 0.181 116 N C 1.746 177.298 175.510 0.070 0.000 1.016 116 N CA 3.495 56.614 53.050 0.115 0.000 0.870 116 N CB -0.596 37.948 38.487 0.095 0.000 0.979 116 N HN 0.823 nan 8.380 nan 0.000 0.431 117 Q N -2.138 117.750 119.800 0.147 0.000 2.644 117 Q HA 0.481 4.821 4.340 0.000 0.000 0.220 117 Q C 1.190 177.350 176.000 0.267 0.000 0.866 117 Q CA 1.440 57.327 55.803 0.140 0.000 0.915 117 Q CB -0.311 28.492 28.738 0.109 0.000 1.191 117 Q HN 1.322 nan 8.270 nan 0.000 0.641 118 H N -2.367 116.888 119.070 0.308 0.000 2.985 118 H HA 0.950 5.506 4.556 0.000 0.000 0.360 118 H C -0.809 174.617 175.328 0.162 0.000 1.221 118 H CA -0.644 55.592 56.048 0.314 0.000 1.121 118 H CB 1.449 31.305 29.762 0.157 0.000 1.854 118 H HN 1.264 nan 8.280 nan 0.000 0.551 119 A N 0.733 123.528 122.820 -0.041 0.000 2.587 119 A HA 0.739 5.059 4.320 0.000 0.000 0.293 119 A C -0.929 176.571 177.584 -0.140 0.000 1.087 119 A CA -0.464 51.467 52.037 -0.177 0.000 0.692 119 A CB 1.612 20.317 19.000 -0.492 0.000 1.291 119 A HN 0.955 nan 8.150 nan 0.000 0.407 120 M N 1.731 121.258 119.600 -0.120 0.000 2.106 120 M HA 0.611 5.091 4.480 0.000 0.000 0.288 120 M C -1.280 174.962 176.300 -0.097 0.000 0.941 120 M CA -0.371 54.853 55.300 -0.127 0.000 0.934 120 M CB 1.420 33.917 32.600 -0.171 0.000 1.551 120 M HN 1.037 nan 8.290 nan 0.000 0.437 121 V N 4.349 124.220 119.914 -0.071 0.000 2.444 121 V HA 0.572 4.692 4.120 0.000 0.000 0.294 121 V C -1.697 174.346 176.094 -0.085 0.000 1.022 121 V CA -0.676 61.565 62.300 -0.098 0.000 0.850 121 V CB 1.602 33.430 31.823 0.008 0.000 0.992 121 V HN 0.816 nan 8.190 nan 0.000 0.426 122 F N 5.645 125.426 119.950 -0.280 0.000 2.394 122 F HA 0.834 5.361 4.527 0.000 0.000 0.340 122 F C -0.826 174.705 175.800 -0.447 0.000 1.105 122 F CA -0.704 57.210 58.000 -0.142 0.000 1.124 122 F CB 0.998 39.986 39.000 -0.019 0.000 1.145 122 F HN 0.414 nan 8.300 nan 0.000 0.505 123 F N 5.237 124.730 119.950 -0.762 0.000 2.529 123 F HA 0.496 5.023 4.527 0.000 0.000 0.320 123 F C -0.448 174.809 175.800 -0.905 0.000 1.118 123 F CA -0.862 56.751 58.000 -0.646 0.000 0.915 123 F CB 2.031 40.840 39.000 -0.318 0.000 1.161 123 F HN 0.336 nan 8.300 nan 0.000 0.445 124 K N 3.632 123.712 120.400 -0.534 0.000 2.464 124 K HA 0.668 4.988 4.320 0.000 0.000 0.253 124 K C -1.621 174.757 176.600 -0.369 0.000 0.933 124 K CA -0.820 55.264 56.287 -0.337 0.000 0.801 124 K CB 2.458 34.886 32.500 -0.120 0.000 1.271 124 K HN 0.793 nan 8.250 nan 0.000 0.430 125 K N 0.196 120.479 120.400 -0.195 0.000 2.556 125 K HA 0.461 4.781 4.320 0.000 0.000 0.274 125 K C -1.595 175.002 176.600 -0.004 0.000 0.966 125 K CA -1.039 55.177 56.287 -0.119 0.000 0.865 125 K CB 2.021 34.481 32.500 -0.067 0.000 1.444 125 K HN 0.173 nan 8.250 nan 0.000 0.433 126 V N 1.971 121.906 119.914 0.036 0.000 2.325 126 V HA 0.368 4.488 4.120 0.000 0.000 0.280 126 V C -0.872 175.255 176.094 0.055 0.000 1.016 126 V CA -0.534 61.791 62.300 0.042 0.000 0.818 126 V CB 0.894 32.740 31.823 0.038 0.000 1.019 126 V HN 0.856 nan 8.190 nan 0.000 0.434 127 S N 3.039 118.769 115.700 0.049 0.000 2.519 127 S HA 0.630 5.100 4.470 0.000 0.000 0.309 127 S C 0.220 174.844 174.600 0.038 0.000 1.100 127 S CA 0.398 58.628 58.200 0.050 0.000 1.059 127 S CB 1.755 64.986 63.200 0.051 0.000 1.008 127 S HN 1.855 nan 8.310 nan 0.000 0.478 128 Q N 2.039 121.862 119.800 0.038 0.000 2.468 128 Q HA -0.276 4.064 4.340 0.000 0.000 0.289 128 Q C 0.442 176.458 176.000 0.026 0.000 1.299 128 Q CA 1.633 57.454 55.803 0.030 0.000 0.838 128 Q CB -3.144 25.609 28.738 0.026 0.000 1.195 128 Q HN 1.716 nan 8.270 nan 0.000 0.456 129 N N -2.290 116.427 118.700 0.028 0.000 2.714 129 N HA -0.210 4.530 4.740 0.000 0.000 0.250 129 N C -0.092 175.434 175.510 0.025 0.000 1.117 129 N CA 1.176 54.241 53.050 0.025 0.000 0.719 129 N CB -0.662 37.838 38.487 0.021 0.000 1.081 129 N HN 0.925 nan 8.380 nan 0.000 0.557 130 R N 0.856 121.373 120.500 0.028 0.000 2.409 130 R HA 0.251 4.591 4.340 0.000 0.000 0.313 130 R C -0.668 175.655 176.300 0.038 0.000 0.953 130 R CA -0.563 55.555 56.100 0.030 0.000 0.849 130 R CB 1.285 31.600 30.300 0.025 0.000 1.171 130 R HN 0.203 nan 8.270 nan 0.000 0.458 131 E N 2.877 123.105 120.200 0.048 0.000 2.070 131 E HA 0.158 4.508 4.350 0.000 0.000 0.282 131 E C -1.142 175.521 176.600 0.105 0.000 1.104 131 E CA -0.095 56.344 56.400 0.065 0.000 0.876 131 E CB 0.404 30.141 29.700 0.060 0.000 1.055 131 E HN 0.608 nan 8.360 nan 0.000 0.401 132 Y N 3.595 123.947 120.300 0.086 0.000 2.496 132 Y HA 0.685 5.235 4.550 0.000 0.000 0.331 132 Y C -0.789 175.196 175.900 0.142 0.000 1.140 132 Y CA -1.216 56.932 58.100 0.081 0.000 1.166 132 Y CB 1.190 39.647 38.460 -0.006 0.000 1.249 132 Y HN 0.615 nan 8.280 nan 0.000 0.479 133 F N 0.607 120.510 119.950 -0.079 0.000 2.668 133 F HA 0.785 5.312 4.527 0.000 0.000 0.309 133 F C -1.065 174.663 175.800 -0.119 0.000 1.117 133 F CA -1.868 56.037 58.000 -0.159 0.000 0.951 133 F CB 1.912 40.860 39.000 -0.086 0.000 1.323 133 F HN 0.704 nan 8.300 nan 0.000 0.451 134 K N 1.206 121.513 120.400 -0.154 0.000 2.562 134 K HA 0.782 5.102 4.320 0.000 0.000 0.267 134 K C -2.376 174.302 176.600 0.130 0.000 0.938 134 K CA -0.905 55.327 56.287 -0.092 0.000 0.840 134 K CB 2.316 34.754 32.500 -0.102 0.000 1.390 134 K HN 0.626 nan 8.250 nan 0.000 0.428 135 I N 1.519 122.252 120.570 0.272 0.000 2.362 135 I HA 0.351 4.521 4.170 0.000 0.000 0.289 135 I C -0.404 175.928 176.117 0.358 0.000 0.994 135 I CA -0.585 60.977 61.300 0.438 0.000 1.158 135 I CB 1.130 39.501 38.000 0.619 0.000 1.315 135 I HN 0.738 nan 8.210 nan 0.000 0.451 136 T N 6.286 120.967 114.554 0.212 0.000 2.767 136 T HA 0.542 4.892 4.350 0.000 0.000 0.284 136 T C -0.381 174.065 174.700 -0.424 0.000 0.973 136 T CA -0.311 61.693 62.100 -0.159 0.000 0.996 136 T CB 1.222 69.908 68.868 -0.304 0.000 0.927 136 T HN 0.490 nan 8.240 nan 0.000 0.456 137 L N 5.084 125.897 121.223 -0.682 0.000 2.255 137 L HA 0.459 4.799 4.340 0.000 0.000 0.289 137 L C -1.374 175.238 176.870 -0.430 0.000 1.046 137 L CA -0.493 53.953 54.840 -0.657 0.000 0.816 137 L CB -0.330 41.077 42.059 -1.086 0.000 1.197 137 L HN 0.504 nan 8.230 nan 0.000 0.427 138 Y N 3.251 123.428 120.300 -0.206 0.000 2.310 138 Y HA 0.724 5.274 4.550 0.000 0.000 0.326 138 Y C 0.904 176.868 175.900 0.107 0.000 1.151 138 Y CA -0.589 57.438 58.100 -0.123 0.000 1.195 138 Y CB 1.929 40.056 38.460 -0.554 0.000 1.210 138 Y HN 0.680 nan 8.280 nan 0.000 0.483 139 G N 2.237 111.362 108.800 0.541 0.000 2.682 139 G HA2 0.383 4.343 3.960 0.000 0.000 0.300 139 G HA3 0.383 4.343 3.960 0.000 0.000 0.300 139 G C -0.020 175.158 174.900 0.465 0.000 1.391 139 G CA -0.893 44.493 45.100 0.477 0.000 0.990 139 G HN 0.610 nan 8.290 nan 0.000 0.501 140 R N 0.090 120.730 120.500 0.233 0.000 2.193 140 R HA 0.031 4.371 4.340 0.000 0.000 0.213 140 R C 1.025 177.449 176.300 0.206 0.000 1.055 140 R CA 0.962 57.032 56.100 -0.050 0.000 0.995 140 R CB -0.091 30.036 30.300 -0.288 0.000 0.893 140 R HN 0.622 nan 8.270 nan 0.000 0.459 141 T N -1.747 112.930 114.554 0.205 0.000 2.945 141 T HA 0.331 4.681 4.350 0.000 0.000 0.286 141 T C 0.780 175.488 174.700 0.014 0.000 1.025 141 T CA -0.950 61.218 62.100 0.113 0.000 1.039 141 T CB 2.450 71.337 68.868 0.031 0.000 1.068 141 T HN -0.140 nan 8.240 nan 0.000 0.497 142 K N 0.476 120.696 120.400 -0.301 0.000 2.148 142 K HA 0.069 4.389 4.320 0.000 0.000 0.204 142 K C 1.417 177.952 176.600 -0.109 0.000 1.050 142 K CA 1.386 57.460 56.287 -0.355 0.000 0.942 142 K CB -0.256 31.968 32.500 -0.460 0.000 0.724 142 K HN 0.873 nan 8.250 nan 0.000 0.446 143 E N 0.676 120.837 120.200 -0.065 0.000 2.322 143 E HA 0.613 4.963 4.350 0.000 0.000 0.257 143 E C -0.118 176.496 176.600 0.024 0.000 1.155 143 E CA 0.156 56.546 56.400 -0.017 0.000 0.936 143 E CB 0.350 30.037 29.700 -0.022 0.000 1.130 143 E HN 0.204 nan 8.360 nan 0.000 0.465 150 E N 1.120 121.420 120.200 0.168 0.000 2.072 150 E HA -0.151 4.199 4.350 0.000 0.000 0.191 150 E C 1.904 178.608 176.600 0.174 0.000 0.985 150 E CA 1.931 58.416 56.400 0.142 0.000 0.801 150 E CB -1.206 28.538 29.700 0.074 0.000 0.750 150 E HN 0.628 nan 8.360 nan 0.000 0.452 151 N N -1.198 117.609 118.700 0.178 0.000 2.289 151 N HA -0.091 4.649 4.740 0.000 0.000 0.184 151 N C 1.675 177.337 175.510 0.254 0.000 1.016 151 N CA 1.278 54.433 53.050 0.175 0.000 0.872 151 N CB -0.583 37.985 38.487 0.135 0.000 0.973 151 N HN 0.622 nan 8.380 nan 0.000 0.433 152 F N 0.433 120.484 119.950 0.168 0.000 2.163 152 F HA 0.156 4.683 4.527 0.000 0.000 0.297 152 F C 2.076 178.010 175.800 0.224 0.000 1.094 152 F CA 1.299 59.415 58.000 0.194 0.000 1.290 152 F CB -0.093 39.018 39.000 0.185 0.000 1.017 152 F HN 0.166 nan 8.300 nan 0.000 0.483 153 I N 0.769 121.373 120.570 0.057 0.000 2.315 153 I HA -0.267 3.903 4.170 0.000 0.000 0.248 153 I C 2.982 179.072 176.117 -0.046 0.000 1.117 153 I CA 1.286 62.548 61.300 -0.064 0.000 1.404 153 I CB -0.927 37.146 38.000 0.122 0.000 1.071 153 I HN 0.194 nan 8.210 nan 0.000 0.419 154 R N 0.731 121.259 120.500 0.046 0.000 2.096 154 R HA -0.222 4.118 4.340 0.000 0.000 0.235 154 R C 1.983 178.317 176.300 0.056 0.000 1.127 154 R CA 1.819 57.949 56.100 0.051 0.000 0.968 154 R CB -1.888 28.462 30.300 0.083 0.000 0.861 154 R HN 0.441 nan 8.270 nan 0.000 0.440 155 F N 1.365 121.281 119.950 -0.056 0.000 2.206 155 F HA -0.028 4.499 4.527 0.000 0.000 0.298 155 F C 2.458 178.202 175.800 -0.092 0.000 1.090 155 F CA 1.532 59.501 58.000 -0.053 0.000 1.323 155 F CB -0.026 38.974 39.000 0.000 0.000 1.028 155 F HN 0.218 nan 8.300 nan 0.000 0.492 156 S N 0.406 115.988 115.700 -0.197 0.000 2.368 156 S HA -0.190 4.280 4.470 0.000 0.000 0.225 156 S C 1.880 176.360 174.600 -0.201 0.000 1.030 156 S CA 1.468 59.503 58.200 -0.275 0.000 0.999 156 S CB -0.306 62.634 63.200 -0.434 0.000 0.844 156 S HN 0.381 nan 8.310 nan 0.000 0.459 157 K N 1.610 121.915 120.400 -0.157 0.000 2.217 157 K HA 0.018 4.339 4.320 0.000 0.000 0.202 157 K C 1.368 177.893 176.600 -0.125 0.000 1.051 157 K CA 0.718 56.942 56.287 -0.104 0.000 0.952 157 K CB -0.106 32.355 32.500 -0.064 0.000 0.736 157 K HN 0.452 nan 8.250 nan 0.000 0.453 161 L N 3.278 124.521 121.223 0.033 0.000 2.322 161 L HA 0.614 4.954 4.340 0.000 0.000 0.279 161 L C -1.568 175.291 176.870 -0.019 0.000 1.036 161 L CA -2.100 52.752 54.840 0.020 0.000 0.807 161 L CB 2.290 44.344 42.059 -0.008 0.000 1.226 161 L HN 0.300 nan 8.230 nan 0.000 0.433 162 P HA 0.176 nan 4.420 nan 0.000 0.279 162 P C 0.323 177.616 177.300 -0.012 0.000 1.282 162 P CA -0.253 62.840 63.100 -0.011 0.000 0.788 162 P CB 0.603 32.300 31.700 -0.004 0.000 1.139 163 E N -0.708 119.495 120.200 0.005 0.000 2.204 163 E HA -0.181 4.169 4.350 0.000 0.000 0.194 163 E C 2.020 178.639 176.600 0.032 0.000 0.989 163 E CA 1.942 58.358 56.400 0.027 0.000 0.824 163 E CB -2.011 27.713 29.700 0.040 0.000 0.756 163 E HN 0.656 nan 8.360 nan 0.000 0.477 164 N N -0.261 118.449 118.700 0.018 0.000 2.188 164 N HA -0.148 4.592 4.740 0.000 0.000 0.184 164 N C 2.238 177.751 175.510 0.005 0.000 1.018 164 N CA 2.494 55.554 53.050 0.017 0.000 0.858 164 N CB -1.323 37.169 38.487 0.009 0.000 0.989 164 N HN 0.982 nan 8.380 nan 0.000 0.426 165 H N -0.369 118.692 119.070 -0.015 0.000 2.428 165 H HA 0.447 5.003 4.556 0.000 0.000 0.296 165 H C 1.268 176.573 175.328 -0.037 0.000 1.062 165 H CA 0.670 56.694 56.048 -0.040 0.000 1.350 165 H CB -0.250 29.470 29.762 -0.070 0.000 1.403 165 H HN 0.603 nan 8.280 nan 0.000 0.533 166 I N 1.917 122.472 120.570 -0.026 0.000 2.556 166 I HA 0.324 4.494 4.170 0.000 0.000 0.284 166 I C -0.604 175.523 176.117 0.016 0.000 1.114 166 I CA 0.047 61.327 61.300 -0.033 0.000 1.418 166 I CB 1.448 39.431 38.000 -0.029 0.000 1.394 166 I HN 0.215 nan 8.210 nan 0.000 0.552 167 V N 6.864 126.746 119.914 -0.055 0.000 2.876 167 V HA 0.431 4.551 4.120 0.000 0.000 0.312 167 V C -0.832 175.141 176.094 -0.203 0.000 1.085 167 V CA -0.689 61.608 62.300 -0.007 0.000 0.945 167 V CB 2.198 34.033 31.823 0.020 0.000 1.017 167 V HN 0.381 nan 8.190 nan 0.000 0.428 168 F N 2.870 122.882 119.950 0.104 0.000 2.552 168 F HA 0.514 5.041 4.527 0.000 0.000 0.369 168 F C -2.165 173.668 175.800 0.055 0.000 1.112 168 F CA -1.870 56.177 58.000 0.079 0.000 1.129 168 F CB 1.322 40.371 39.000 0.081 0.000 1.360 168 F HN 0.316 nan 8.300 nan 0.000 0.473 169 P HA 0.106 nan 4.420 nan 0.000 0.265 169 P C -0.163 177.208 177.300 0.118 0.000 1.187 169 P CA -0.064 63.108 63.100 0.120 0.000 0.766 169 P CB 0.556 32.308 31.700 0.086 0.000 0.820 170 V N 4.530 124.506 119.914 0.105 0.000 2.455 170 V HA 0.279 4.399 4.120 0.000 0.000 0.273 170 V C -1.868 174.265 176.094 0.066 0.000 1.045 170 V CA -1.986 60.362 62.300 0.081 0.000 0.976 170 V CB -0.492 31.376 31.823 0.075 0.000 0.993 170 V HN 0.401 nan 8.190 nan 0.000 0.475 171 P HA 0.514 nan 4.420 nan 0.000 0.267 171 P C -0.155 177.149 177.300 0.007 0.000 1.201 171 P CA 1.068 64.164 63.100 -0.006 0.000 0.775 171 P CB 0.562 32.231 31.700 -0.052 0.000 0.854 172 I N -1.786 118.780 120.570 -0.007 0.000 3.102 172 I HA 0.624 4.794 4.170 0.000 0.000 0.310 172 I C 0.819 176.908 176.117 -0.047 0.000 1.246 172 I CA -0.105 61.192 61.300 -0.005 0.000 0.979 172 I CB 1.111 39.141 38.000 0.050 0.000 1.267 172 I HN 0.371 nan 8.210 nan 0.000 0.451 173 D N 0.506 120.859 120.400 -0.078 0.000 2.423 173 D HA 0.365 5.005 4.640 0.000 0.000 0.208 173 D C 0.719 176.946 176.300 -0.122 0.000 1.068 173 D CA 0.519 54.468 54.000 -0.085 0.000 0.860 173 D CB 0.240 40.992 40.800 -0.079 0.000 0.992 173 D HN 0.841 nan 8.370 nan 0.000 0.504 174 Q N -1.067 118.590 119.800 -0.239 0.000 2.288 174 Q HA 0.507 4.847 4.340 0.000 0.000 0.254 174 Q C 1.106 176.975 176.000 -0.219 0.000 0.932 174 Q CA 0.254 55.834 55.803 -0.372 0.000 0.902 174 Q CB 1.429 29.598 28.738 -0.949 0.000 1.203 174 Q HN 0.509 nan 8.270 nan 0.000 0.415 175 c N 0.077 118.603 118.600 -0.124 0.000 5.885 175 c HA -0.326 4.244 4.570 0.000 0.000 0.328 175 c C 1.821 175.933 174.090 0.037 0.000 2.433 175 c CA 1.027 57.351 56.329 -0.009 0.000 2.197 175 c CB -2.375 40.175 42.510 0.067 0.000 3.236 175 c HN 1.028 nan 8.230 nan 0.000 0.260 176 I N 0.306 120.921 120.570 0.075 0.000 3.176 176 I HA 0.146 4.316 4.170 0.000 0.000 0.275 176 I C 0.339 176.555 176.117 0.164 0.000 1.298 176 I CA 1.414 62.801 61.300 0.145 0.000 1.445 176 I CB -0.392 37.761 38.000 0.257 0.000 1.075 176 I HN 0.451 nan 8.210 nan 0.000 0.482 177 D N 0.000 120.461 120.400 0.101 0.000 6.856 177 D HA 0.000 4.640 4.640 0.000 0.000 0.175 177 D CA 0.000 54.053 54.000 0.088 0.000 0.868 177 D CB 0.000 40.840 40.800 0.066 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683