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 3bh7_1_A DATA FIRST_RESID 17 DATA SEQUENCE EVRILLLGLD NAGKTTLLKQ LASEDISHIT PTQGFNIKSV QSQGFKLNVW DATA SEQUENCE DIGGQRKIRP YWRSYFENTD ILIYVIDSAD RKRFEETGQE LTELLEEEKL DATA SEQUENCE SCVPVLIFAN KQDLLTAAPA SEIAEGLNLH TIRDRVWQIQ SCSALTGEGV DATA SEQUENCE QDGMNWVCKN V 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.671 176.600 0.118 0.000 1.382 17 E CA 0.000 56.473 56.400 0.122 0.000 0.976 17 E CB 0.000 29.785 29.700 0.142 0.000 0.812 18 V N 2.966 122.950 119.914 0.117 0.000 2.357 18 V HA 0.509 4.639 4.120 0.017 0.000 0.284 18 V C -0.212 175.947 176.094 0.108 0.000 1.018 18 V CA -0.574 61.767 62.300 0.068 0.000 0.841 18 V CB 1.329 33.143 31.823 -0.016 0.000 0.991 18 V HN 0.157 nan 8.190 nan 0.000 0.437 19 R N 5.589 126.157 120.500 0.113 0.000 2.196 19 R HA 0.564 4.914 4.340 0.017 0.000 0.340 19 R C -1.030 175.355 176.300 0.143 0.000 1.043 19 R CA -0.357 55.852 56.100 0.182 0.000 0.883 19 R CB 0.504 30.887 30.300 0.138 0.000 1.078 19 R HN 0.695 nan 8.270 nan 0.000 0.462 20 I N 5.664 126.359 120.570 0.209 0.000 2.354 20 I HA 0.208 4.388 4.170 0.017 0.000 0.292 20 I C -0.672 175.566 176.117 0.202 0.000 0.989 20 I CA -1.124 60.269 61.300 0.156 0.000 1.188 20 I CB 1.707 39.786 38.000 0.131 0.000 1.342 20 I HN 0.444 nan 8.210 nan 0.000 0.457 21 L N 7.772 129.060 121.223 0.108 0.000 2.282 21 L HA 0.460 4.810 4.340 0.017 0.000 0.288 21 L C -1.002 175.880 176.870 0.020 0.000 1.033 21 L CA -0.362 54.519 54.840 0.068 0.000 0.807 21 L CB 1.276 43.346 42.059 0.017 0.000 1.209 21 L HN 0.430 nan 8.230 nan 0.000 0.423 22 L N 6.381 127.599 121.223 -0.008 0.000 2.277 22 L HA 0.560 4.910 4.340 0.017 0.000 0.284 22 L C -0.752 176.001 176.870 -0.195 0.000 1.028 22 L CA 0.370 55.182 54.840 -0.046 0.000 0.835 22 L CB 0.686 42.748 42.059 0.006 0.000 1.215 22 L HN 0.595 nan 8.230 nan 0.000 0.425 23 L N 2.848 123.909 121.223 -0.270 0.000 2.257 23 L HA 1.030 5.380 4.340 0.017 0.000 0.257 23 L C 0.161 176.672 176.870 -0.599 0.000 1.033 23 L CA -0.841 53.668 54.840 -0.552 0.000 0.835 23 L CB 2.183 43.788 42.059 -0.756 0.000 1.398 23 L HN 0.605 nan 8.230 nan 0.000 0.429 24 G N -0.034 108.373 108.800 -0.655 0.000 2.339 24 G HA2 0.117 4.087 3.960 0.017 0.000 0.381 24 G HA3 0.117 4.087 3.960 0.017 0.000 0.381 24 G C -1.453 173.463 174.900 0.026 0.000 1.400 24 G CA -1.128 43.564 45.100 -0.680 0.000 1.002 24 G HN 0.429 nan 8.290 nan 0.000 0.633 25 L N 1.140 122.405 121.223 0.071 0.000 2.482 25 L HA 0.220 4.570 4.340 0.017 0.000 0.273 25 L C 0.895 177.834 176.870 0.116 0.000 1.228 25 L CA -0.507 54.434 54.840 0.169 0.000 0.827 25 L CB 0.203 42.341 42.059 0.132 0.000 1.099 25 L HN 0.808 nan 8.230 nan 0.000 0.494 26 D N 1.395 121.864 120.400 0.115 0.000 2.571 26 D HA -0.159 4.490 4.640 0.017 0.000 0.231 26 D C 0.515 176.842 176.300 0.046 0.000 1.133 26 D CA 0.123 54.169 54.000 0.076 0.000 0.862 26 D CB 0.176 41.010 40.800 0.056 0.000 1.179 26 D HN 0.710 nan 8.370 nan 0.000 0.474 27 N N 0.326 119.044 118.700 0.030 0.000 2.925 27 N HA -0.253 4.497 4.740 0.017 0.000 0.244 27 N C 0.874 176.389 175.510 0.009 0.000 1.000 27 N CA 1.441 54.499 53.050 0.014 0.000 0.895 27 N CB -1.223 37.271 38.487 0.012 0.000 1.119 27 N HN 0.558 nan 8.380 nan 0.000 0.569 28 A N -0.124 122.700 122.820 0.007 0.000 1.968 28 A HA 0.453 4.783 4.320 0.017 0.000 0.217 28 A C 1.869 179.441 177.584 -0.019 0.000 1.169 28 A CA 1.856 53.890 52.037 -0.005 0.000 0.638 28 A CB -0.423 18.552 19.000 -0.041 0.000 0.812 28 A HN 1.550 nan 8.150 nan 0.000 0.446 29 G N -1.273 107.511 108.800 -0.027 0.000 2.148 29 G HA2 -0.167 3.803 3.960 0.017 0.000 0.157 29 G HA3 -0.167 3.803 3.960 0.017 0.000 0.157 29 G C 0.703 175.572 174.900 -0.052 0.000 1.012 29 G CA 0.474 45.549 45.100 -0.042 0.000 0.677 29 G HN 0.447 nan 8.290 nan 0.000 0.506 30 K N -0.164 120.211 120.400 -0.042 0.000 2.032 30 K HA -0.064 4.266 4.320 0.017 0.000 0.209 30 K C 2.475 179.057 176.600 -0.028 0.000 1.048 30 K CA 1.925 58.188 56.287 -0.039 0.000 0.927 30 K CB -0.278 32.196 32.500 -0.044 0.000 0.712 30 K HN 0.310 nan 8.250 nan 0.000 0.441 31 T N 0.691 115.232 114.554 -0.022 0.000 2.857 31 T HA -0.081 4.279 4.350 0.017 0.000 0.266 31 T C 1.936 176.619 174.700 -0.028 0.000 1.048 31 T CA 1.506 63.595 62.100 -0.018 0.000 1.139 31 T CB -0.301 68.559 68.868 -0.013 0.000 0.874 31 T HN 0.254 nan 8.240 nan 0.000 0.455 32 T N 2.677 117.208 114.554 -0.038 0.000 2.720 32 T HA -0.071 4.289 4.350 0.017 0.000 0.268 32 T C 1.900 176.565 174.700 -0.060 0.000 1.037 32 T CA 0.997 63.070 62.100 -0.045 0.000 1.144 32 T CB -0.492 68.346 68.868 -0.051 0.000 0.864 32 T HN 0.159 nan 8.240 nan 0.000 0.444 33 L N 1.030 122.206 121.223 -0.079 0.000 2.046 33 L HA 0.037 4.387 4.340 0.017 0.000 0.208 33 L C 2.199 179.039 176.870 -0.050 0.000 1.077 33 L CA 1.430 56.208 54.840 -0.104 0.000 0.747 33 L CB -0.826 41.148 42.059 -0.141 0.000 0.896 33 L HN 0.180 nan 8.230 nan 0.000 0.432 34 L N -0.337 120.871 121.223 -0.025 0.000 2.012 34 L HA -0.227 4.122 4.340 0.017 0.000 0.210 34 L C 2.409 179.273 176.870 -0.012 0.000 1.073 34 L CA 1.877 56.712 54.840 -0.007 0.000 0.748 34 L CB -0.733 41.323 42.059 -0.006 0.000 0.891 34 L HN 0.206 nan 8.230 nan 0.000 0.431 35 K N -0.801 119.588 120.400 -0.018 0.000 2.103 35 K HA -0.156 4.173 4.320 0.017 0.000 0.204 35 K C 2.139 178.730 176.600 -0.015 0.000 1.052 35 K CA 1.167 57.445 56.287 -0.014 0.000 0.945 35 K CB -0.282 32.211 32.500 -0.011 0.000 0.722 35 K HN 0.367 nan 8.250 nan 0.000 0.443 36 Q N 1.410 121.194 119.800 -0.027 0.000 2.061 36 Q HA -0.065 4.285 4.340 0.017 0.000 0.204 36 Q C 2.082 178.074 176.000 -0.013 0.000 0.984 36 Q CA 1.415 57.200 55.803 -0.030 0.000 0.846 36 Q CB -0.364 28.338 28.738 -0.061 0.000 0.902 36 Q HN 0.257 nan 8.270 nan 0.000 0.421 37 L N -0.395 120.824 121.223 -0.006 0.000 2.012 37 L HA -0.150 4.199 4.340 0.017 0.000 0.210 37 L C 2.190 179.071 176.870 0.019 0.000 1.073 37 L CA 1.204 56.056 54.840 0.020 0.000 0.748 37 L CB -0.695 41.387 42.059 0.039 0.000 0.891 37 L HN 0.269 nan 8.230 nan 0.000 0.431 38 A N -1.388 121.438 122.820 0.009 0.000 2.239 38 A HA -0.034 4.296 4.320 0.017 0.000 0.209 38 A C 1.329 178.916 177.584 0.005 0.000 1.171 38 A CA 0.727 52.768 52.037 0.006 0.000 0.768 38 A CB -0.269 18.730 19.000 -0.003 0.000 0.790 38 A HN 0.395 nan 8.150 nan 0.000 0.478 39 S N -0.380 115.322 115.700 0.005 0.000 3.682 39 S HA -0.141 4.339 4.470 0.017 0.000 0.354 39 S C -0.103 174.498 174.600 0.000 0.000 1.034 39 S CA 1.266 59.468 58.200 0.003 0.000 1.084 39 S CB -1.386 61.818 63.200 0.007 0.000 0.903 39 S HN 0.855 nan 8.310 nan 0.000 0.470 40 E N 0.347 120.545 120.200 -0.002 0.000 2.316 40 E HA 0.372 4.732 4.350 0.017 0.000 0.258 40 E C -0.312 176.288 176.600 -0.000 0.000 0.952 40 E CA -1.150 55.249 56.400 -0.002 0.000 0.818 40 E CB 0.623 30.321 29.700 -0.003 0.000 1.260 40 E HN 0.146 nan 8.360 nan 0.000 0.416 41 D N 1.020 121.422 120.400 0.004 0.000 2.531 41 D HA -0.062 4.588 4.640 0.017 0.000 0.239 41 D C 0.078 176.386 176.300 0.015 0.000 1.144 41 D CA 0.480 54.486 54.000 0.010 0.000 0.869 41 D CB 0.729 41.538 40.800 0.014 0.000 1.160 41 D HN 0.311 nan 8.370 nan 0.000 0.484 42 I N 2.553 123.130 120.570 0.011 0.000 3.941 42 I HA -0.074 4.106 4.170 0.017 0.000 0.321 42 I C 1.972 178.097 176.117 0.013 0.000 1.284 42 I CA 0.385 61.688 61.300 0.004 0.000 1.226 42 I CB 0.139 38.134 38.000 -0.009 0.000 1.045 42 I HN 0.424 nan 8.210 nan 0.000 0.420 43 S N -1.246 114.475 115.700 0.034 0.000 2.496 43 S HA -0.000 4.480 4.470 0.017 0.000 0.224 43 S C 0.991 175.643 174.600 0.088 0.000 0.996 43 S CA 0.293 58.520 58.200 0.046 0.000 0.927 43 S CB -0.347 62.880 63.200 0.045 0.000 0.774 43 S HN 0.459 nan 8.310 nan 0.000 0.524 44 H N 0.642 119.705 119.070 -0.012 0.000 2.991 44 H HA 0.513 5.079 4.556 0.017 0.000 0.304 44 H C -1.699 173.622 175.328 -0.012 0.000 1.040 44 H CA -0.662 55.380 56.048 -0.011 0.000 1.410 44 H CB 0.569 30.325 29.762 -0.010 0.000 1.529 44 H HN 0.173 nan 8.280 nan 0.000 0.509 45 I N 3.965 124.401 120.570 -0.224 0.000 2.499 45 I HA 0.089 4.269 4.170 0.017 0.000 0.288 45 I C 0.716 176.719 176.117 -0.191 0.000 1.048 45 I CA -0.418 60.800 61.300 -0.135 0.000 1.062 45 I CB 1.787 39.744 38.000 -0.071 0.000 1.238 45 I HN 0.436 nan 8.210 nan 0.000 0.426 46 T N 7.107 121.584 114.554 -0.128 0.000 2.909 46 T HA 0.485 4.845 4.350 0.017 0.000 0.289 46 T C -2.298 172.375 174.700 -0.045 0.000 1.005 46 T CA -1.079 60.965 62.100 -0.094 0.000 1.084 46 T CB 0.862 69.701 68.868 -0.048 0.000 0.975 46 T HN 0.264 nan 8.240 nan 0.000 0.509 47 P HA 0.160 nan 4.420 nan 0.000 0.265 47 P C -0.762 176.549 177.300 0.017 0.000 1.193 47 P CA -0.072 63.026 63.100 -0.002 0.000 0.765 47 P CB 0.224 31.926 31.700 0.003 0.000 0.823 48 T N 2.904 117.480 114.554 0.037 0.000 2.780 48 T HA 0.113 4.473 4.350 0.017 0.000 0.294 48 T C 1.113 175.867 174.700 0.088 0.000 0.949 48 T CA -0.212 61.922 62.100 0.057 0.000 1.074 48 T CB 0.932 69.843 68.868 0.072 0.000 0.910 48 T HN 0.396 nan 8.240 nan 0.000 0.501 49 Q N 1.738 121.591 119.800 0.088 0.000 2.204 49 Q HA 0.176 4.526 4.340 0.017 0.000 0.198 49 Q C 1.867 177.975 176.000 0.180 0.000 0.946 49 Q CA 0.610 56.480 55.803 0.113 0.000 0.859 49 Q CB 0.281 29.069 28.738 0.083 0.000 0.946 49 Q HN 0.884 nan 8.270 nan 0.000 0.474 50 G N -0.056 108.863 108.800 0.199 0.000 2.474 50 G HA2 0.393 4.363 3.960 0.017 0.000 0.205 50 G HA3 0.393 4.363 3.960 0.017 0.000 0.205 50 G C -0.409 174.766 174.900 0.459 0.000 1.934 50 G CA 0.012 45.317 45.100 0.341 0.000 0.713 50 G HN 0.286 nan 8.290 nan 0.000 0.773 51 F N -0.794 119.245 119.950 0.148 0.000 2.713 51 F HA 0.722 5.259 4.527 0.017 0.000 0.311 51 F C -1.722 174.110 175.800 0.053 0.000 1.141 51 F CA -1.543 56.517 58.000 0.101 0.000 0.939 51 F CB 1.302 40.386 39.000 0.140 0.000 1.325 51 F HN 0.106 nan 8.300 nan 0.000 0.453 52 N N 1.940 120.660 118.700 0.033 0.000 2.292 52 N HA 0.715 5.465 4.740 0.017 0.000 0.303 52 N C -1.380 174.104 175.510 -0.043 0.000 1.140 52 N CA -0.546 52.440 53.050 -0.106 0.000 0.788 52 N CB 2.804 41.255 38.487 -0.060 0.000 1.361 52 N HN 0.854 nan 8.380 nan 0.000 0.489 53 I N -2.356 118.113 120.570 -0.169 0.000 2.545 53 I HA 0.620 4.799 4.170 0.017 0.000 0.292 53 I C -0.776 175.227 176.117 -0.191 0.000 1.040 53 I CA -0.708 60.434 61.300 -0.263 0.000 1.068 53 I CB 2.197 39.900 38.000 -0.495 0.000 1.251 53 I HN 0.096 nan 8.210 nan 0.000 0.424 54 K N 3.181 123.484 120.400 -0.163 0.000 2.523 54 K HA 0.552 4.882 4.320 0.017 0.000 0.257 54 K C -1.232 175.324 176.600 -0.073 0.000 0.932 54 K CA -0.744 55.485 56.287 -0.097 0.000 0.812 54 K CB 2.691 35.158 32.500 -0.055 0.000 1.326 54 K HN 0.697 nan 8.250 nan 0.000 0.433 55 S N 1.472 117.144 115.700 -0.046 0.000 2.462 55 S HA 0.494 4.974 4.470 0.017 0.000 0.294 55 S C -0.613 173.994 174.600 0.011 0.000 1.144 55 S CA -0.843 57.352 58.200 -0.009 0.000 1.088 55 S CB 1.060 64.258 63.200 -0.003 0.000 1.009 55 S HN 0.376 nan 8.310 nan 0.000 0.484 56 V N 1.394 121.327 119.914 0.033 0.000 2.735 56 V HA 0.606 4.736 4.120 0.017 0.000 0.310 56 V C -0.772 175.360 176.094 0.062 0.000 1.061 56 V CA -1.068 61.258 62.300 0.042 0.000 0.913 56 V CB 1.725 33.575 31.823 0.046 0.000 1.005 56 V HN 0.652 nan 8.190 nan 0.000 0.428 57 Q N 1.790 121.624 119.800 0.058 0.000 2.243 57 Q HA 0.667 5.017 4.340 0.017 0.000 0.252 57 Q C -0.463 175.588 176.000 0.085 0.000 0.909 57 Q CA 0.015 55.860 55.803 0.070 0.000 0.922 57 Q CB 1.790 30.556 28.738 0.047 0.000 1.215 57 Q HN 0.952 nan 8.270 nan 0.000 0.427 58 S N 1.934 117.707 115.700 0.122 0.000 2.626 58 S HA 0.143 4.622 4.470 0.017 0.000 0.275 58 S C -0.908 173.804 174.600 0.188 0.000 1.175 58 S CA -0.384 57.897 58.200 0.135 0.000 0.982 58 S CB 0.463 63.743 63.200 0.133 0.000 1.093 58 S HN 0.707 nan 8.310 nan 0.000 0.472 59 Q N 2.567 122.441 119.800 0.123 0.000 2.457 59 Q HA -0.239 4.111 4.340 0.017 0.000 0.283 59 Q C 0.947 176.946 176.000 -0.001 0.000 1.234 59 Q CA 1.114 56.980 55.803 0.104 0.000 0.877 59 Q CB -1.867 26.981 28.738 0.183 0.000 1.250 59 Q HN 1.677 nan 8.270 nan 0.000 0.481 60 G N -1.783 106.985 108.800 -0.053 0.000 2.199 60 G HA2 -0.320 3.650 3.960 0.017 0.000 0.254 60 G HA3 -0.320 3.650 3.960 0.017 0.000 0.254 60 G C -0.067 174.658 174.900 -0.292 0.000 0.982 60 G CA 0.160 45.138 45.100 -0.204 0.000 0.632 60 G HN 0.342 nan 8.290 nan 0.000 0.529 61 F N 0.637 120.592 119.950 0.009 0.000 2.399 61 F HA 0.636 5.174 4.527 0.018 0.000 0.328 61 F C 0.711 176.523 175.800 0.020 0.000 1.084 61 F CA -0.636 57.372 58.000 0.013 0.000 1.053 61 F CB 1.573 40.580 39.000 0.012 0.000 1.209 61 F HN -0.047 nan 8.300 nan 0.000 0.502 62 K N 3.766 124.308 120.400 0.236 0.000 2.316 62 K HA 0.516 4.846 4.320 0.017 0.000 0.267 62 K C -1.577 175.112 176.600 0.148 0.000 1.025 62 K CA -0.387 55.989 56.287 0.148 0.000 0.896 62 K CB 0.504 33.065 32.500 0.102 0.000 1.124 62 K HN 0.625 nan 8.250 nan 0.000 0.451 63 L N 4.385 125.680 121.223 0.119 0.000 2.265 63 L HA 0.343 4.693 4.340 0.017 0.000 0.289 63 L C -0.508 176.415 176.870 0.089 0.000 1.033 63 L CA -0.759 54.141 54.840 0.101 0.000 0.814 63 L CB 1.232 43.343 42.059 0.086 0.000 1.203 63 L HN 0.622 nan 8.230 nan 0.000 0.423 64 N N 2.751 121.521 118.700 0.116 0.000 2.462 64 N HA 0.320 5.070 4.740 0.017 0.000 0.242 64 N C -0.926 174.675 175.510 0.152 0.000 1.010 64 N CA -0.450 52.661 53.050 0.101 0.000 0.939 64 N CB 1.572 40.160 38.487 0.168 0.000 1.127 64 N HN 0.241 nan 8.380 nan 0.000 0.509 65 V N 2.245 122.186 119.914 0.046 0.000 2.383 65 V HA 0.279 4.409 4.120 0.017 0.000 0.275 65 V C -0.597 175.513 176.094 0.026 0.000 1.036 65 V CA -0.730 61.632 62.300 0.102 0.000 0.889 65 V CB 0.221 32.083 31.823 0.066 0.000 0.985 65 V HN 0.637 nan 8.190 nan 0.000 0.459 66 W N 2.954 124.275 121.300 0.035 0.000 2.283 66 W HA 0.487 5.157 4.660 0.017 0.000 0.317 66 W C -0.028 176.458 176.519 -0.055 0.000 1.042 66 W CA -0.711 56.648 57.345 0.024 0.000 1.348 66 W CB 0.888 30.340 29.460 -0.014 0.000 1.216 66 W HN 0.576 nan 8.180 nan 0.000 0.404 67 D N 3.862 124.344 120.400 0.137 0.000 2.373 67 D HA 0.297 4.947 4.640 0.017 0.000 0.227 67 D C -0.626 175.710 176.300 0.059 0.000 1.091 67 D CA -0.239 53.793 54.000 0.054 0.000 0.840 67 D CB 0.625 41.446 40.800 0.034 0.000 1.060 67 D HN 0.025 nan 8.370 nan 0.000 0.502 68 I N 2.469 123.015 120.570 -0.040 0.000 2.460 68 I HA 0.434 4.614 4.170 0.017 0.000 0.298 68 I C 1.398 177.589 176.117 0.123 0.000 0.989 68 I CA -1.065 60.224 61.300 -0.017 0.000 1.173 68 I CB 1.011 38.845 38.000 -0.277 0.000 1.338 68 I HN 0.435 nan 8.210 nan 0.000 0.456 69 G N 2.549 111.491 108.800 0.238 0.000 2.432 69 G HA2 0.356 4.326 3.960 0.017 0.000 0.239 69 G HA3 0.356 4.326 3.960 0.017 0.000 0.239 69 G C 0.648 175.783 174.900 0.391 0.000 1.291 69 G CA -0.130 45.120 45.100 0.251 0.000 0.863 69 G HN 0.952 nan 8.290 nan 0.000 0.560 70 G N 0.742 109.727 108.800 0.309 0.000 3.519 70 G HA2 0.244 4.214 3.960 0.017 0.000 0.269 70 G HA3 0.244 4.214 3.960 0.017 0.000 0.269 70 G C 0.540 175.533 174.900 0.155 0.000 1.028 70 G CA -0.277 45.073 45.100 0.416 0.000 0.809 70 G HN 0.561 nan 8.290 nan 0.000 0.521 71 Q N 0.233 120.074 119.800 0.068 0.000 2.349 71 Q HA 0.228 4.578 4.340 0.017 0.000 0.287 71 Q C 1.697 177.623 176.000 -0.124 0.000 1.044 71 Q CA 0.011 55.806 55.803 -0.013 0.000 0.918 71 Q CB 0.911 29.647 28.738 -0.002 0.000 1.242 71 Q HN 0.339 nan 8.270 nan 0.000 0.405 72 R N 2.216 122.644 120.500 -0.121 0.000 2.113 72 R HA -0.322 4.028 4.340 0.017 0.000 0.244 72 R C 1.481 177.643 176.300 -0.231 0.000 1.142 72 R CA 2.186 58.178 56.100 -0.180 0.000 0.953 72 R CB -0.015 30.220 30.300 -0.109 0.000 0.860 72 R HN 0.494 nan 8.270 nan 0.000 0.438 73 K N 1.234 121.534 120.400 -0.168 0.000 2.074 73 K HA -0.160 4.169 4.320 0.017 0.000 0.209 73 K C 1.789 178.178 176.600 -0.352 0.000 1.048 73 K CA 2.154 58.337 56.287 -0.174 0.000 0.926 73 K CB -0.317 32.141 32.500 -0.071 0.000 0.713 73 K HN 0.607 nan 8.250 nan 0.000 0.444 74 I N -3.470 116.860 120.570 -0.399 0.000 3.956 74 I HA 0.206 4.386 4.170 0.017 0.000 0.333 74 I C 1.297 176.919 176.117 -0.826 0.000 1.302 74 I CA -0.245 60.630 61.300 -0.708 0.000 1.122 74 I CB 0.091 38.019 38.000 -0.120 0.000 1.013 74 I HN -0.078 nan 8.210 nan 0.000 0.405 75 R N 1.766 121.783 120.500 -0.806 0.000 2.127 75 R HA -0.042 4.308 4.340 0.017 0.000 0.238 75 R C -0.504 175.348 176.300 -0.747 0.000 1.134 75 R CA 1.480 56.862 56.100 -1.197 0.000 0.975 75 R CB -1.521 28.059 30.300 -1.200 0.000 0.865 75 R HN 0.384 nan 8.270 nan 0.000 0.447 76 P HA -0.169 nan 4.420 nan 0.000 0.218 76 P C 0.315 177.602 177.300 -0.021 0.000 1.146 76 P CA 1.239 64.181 63.100 -0.263 0.000 0.813 76 P CB -0.020 31.553 31.700 -0.211 0.000 0.778 77 Y N -3.483 116.806 120.300 -0.018 0.000 2.583 77 Y HA -0.010 4.551 4.550 0.018 0.000 0.293 77 Y C 1.864 177.896 175.900 0.219 0.000 1.157 77 Y CA -0.892 57.246 58.100 0.065 0.000 1.315 77 Y CB -1.675 36.860 38.460 0.125 0.000 1.021 77 Y HN 0.014 nan 8.280 nan 0.000 0.536 78 W N 1.034 122.389 121.300 0.092 0.000 2.338 78 W HA -0.144 4.523 4.660 0.012 0.000 0.304 78 W C 2.544 178.796 176.519 -0.444 0.000 1.212 78 W CA 1.184 58.570 57.345 0.068 0.000 1.264 78 W CB -1.029 28.512 29.460 0.136 0.000 1.142 78 W HN 0.065 nan 8.180 nan 0.000 0.512 79 R N 0.800 120.976 120.500 -0.540 0.000 2.159 79 R HA -0.158 4.192 4.340 0.017 0.000 0.237 79 R C 2.322 178.149 176.300 -0.788 0.000 1.131 79 R CA 1.829 57.153 56.100 -1.292 0.000 0.982 79 R CB -0.400 29.598 30.300 -0.503 0.000 0.868 79 R HN 0.173 nan 8.270 nan 0.000 0.453 80 S N -1.005 114.424 115.700 -0.452 0.000 2.500 80 S HA -0.139 4.341 4.470 0.017 0.000 0.239 80 S C 1.181 175.394 174.600 -0.646 0.000 0.989 80 S CA 0.736 58.639 58.200 -0.495 0.000 0.951 80 S CB -0.210 62.681 63.200 -0.513 0.000 0.759 80 S HN 0.448 nan 8.310 nan 0.000 0.523 81 Y N -0.516 119.578 120.300 -0.344 0.000 2.458 81 Y HA 0.394 4.954 4.550 0.016 0.000 0.254 81 Y C 1.480 177.293 175.900 -0.146 0.000 1.120 81 Y CA -0.710 57.200 58.100 -0.317 0.000 1.282 81 Y CB -0.125 38.183 38.460 -0.253 0.000 1.109 81 Y HN 0.146 nan 8.280 nan 0.000 0.526 82 F N 1.103 121.037 119.950 -0.026 0.000 2.126 82 F HA -0.149 4.389 4.527 0.019 0.000 0.299 82 F C 1.352 177.100 175.800 -0.086 0.000 1.096 82 F CA 0.376 58.352 58.000 -0.040 0.000 1.255 82 F CB -1.055 37.943 39.000 -0.003 0.000 0.997 82 F HN 0.040 nan 8.300 nan 0.000 0.479 83 E N 0.824 121.072 120.200 0.079 0.000 2.480 83 E HA -0.088 4.272 4.350 0.017 0.000 0.258 83 E C 0.335 176.911 176.600 -0.041 0.000 0.984 83 E CA 0.592 56.996 56.400 0.006 0.000 0.930 83 E CB -0.227 29.450 29.700 -0.038 0.000 0.936 83 E HN 0.416 nan 8.360 nan 0.000 0.466 84 N N 1.454 120.143 118.700 -0.019 0.000 2.909 84 N HA -0.186 4.564 4.740 0.017 0.000 0.242 84 N C -0.853 174.642 175.510 -0.025 0.000 0.975 84 N CA 0.705 53.742 53.050 -0.022 0.000 0.921 84 N CB -1.123 37.350 38.487 -0.022 0.000 1.112 84 N HN 0.406 nan 8.380 nan 0.000 0.581 85 T N 0.867 115.403 114.554 -0.031 0.000 2.908 85 T HA -0.032 4.328 4.350 0.017 0.000 0.301 85 T C 0.890 175.581 174.700 -0.014 0.000 1.019 85 T CA 0.247 62.333 62.100 -0.024 0.000 1.152 85 T CB 0.613 69.472 68.868 -0.016 0.000 0.966 85 T HN 0.092 nan 8.240 nan 0.000 0.540 86 D N 1.482 121.880 120.400 -0.003 0.000 2.323 86 D HA 0.136 4.786 4.640 0.017 0.000 0.218 86 D C 0.474 176.760 176.300 -0.023 0.000 0.973 86 D CA 0.703 54.693 54.000 -0.016 0.000 0.890 86 D CB 0.518 41.308 40.800 -0.017 0.000 1.011 86 D HN 0.327 nan 8.370 nan 0.000 0.499 87 I N 1.428 121.997 120.570 -0.001 0.000 2.607 87 I HA 0.212 4.392 4.170 0.017 0.000 0.290 87 I C -0.844 175.295 176.117 0.037 0.000 1.129 87 I CA -0.924 60.388 61.300 0.019 0.000 1.042 87 I CB 2.445 40.456 38.000 0.018 0.000 1.242 87 I HN -0.174 nan 8.210 nan 0.000 0.421 88 L N 7.333 128.583 121.223 0.044 0.000 2.282 88 L HA 0.586 4.936 4.340 0.017 0.000 0.288 88 L C -0.764 176.146 176.870 0.067 0.000 1.033 88 L CA 0.095 54.956 54.840 0.036 0.000 0.807 88 L CB 0.810 42.867 42.059 -0.003 0.000 1.209 88 L HN 0.380 nan 8.230 nan 0.000 0.423 89 I N 5.877 126.486 120.570 0.065 0.000 2.355 89 I HA 0.228 4.408 4.170 0.017 0.000 0.288 89 I C -1.347 174.827 176.117 0.095 0.000 0.999 89 I CA -0.648 60.696 61.300 0.073 0.000 1.163 89 I CB 1.194 39.259 38.000 0.108 0.000 1.316 89 I HN 0.588 nan 8.210 nan 0.000 0.454 90 Y N 6.946 127.233 120.300 -0.022 0.000 2.334 90 Y HA 0.523 5.086 4.550 0.023 0.000 0.336 90 Y C -0.645 175.284 175.900 0.049 0.000 0.960 90 Y CA -0.610 57.478 58.100 -0.020 0.000 1.164 90 Y CB 1.284 39.718 38.460 -0.044 0.000 1.155 90 Y HN 0.225 nan 8.280 nan 0.000 0.478 91 V N 7.934 127.657 119.914 -0.318 0.000 2.427 91 V HA 0.404 4.534 4.120 0.017 0.000 0.286 91 V C -0.117 175.872 176.094 -0.175 0.000 1.034 91 V CA -0.714 61.523 62.300 -0.105 0.000 0.893 91 V CB 1.316 33.104 31.823 -0.058 0.000 0.982 91 V HN 0.637 nan 8.190 nan 0.000 0.452 92 I N 3.150 123.732 120.570 0.019 0.000 2.433 92 I HA 0.337 4.517 4.170 0.017 0.000 0.292 92 I C -0.404 175.774 176.117 0.100 0.000 1.001 92 I CA -0.571 60.775 61.300 0.076 0.000 1.119 92 I CB 2.035 40.111 38.000 0.126 0.000 1.289 92 I HN 0.537 nan 8.210 nan 0.000 0.438 93 D N 4.332 124.805 120.400 0.122 0.000 2.359 93 D HA 0.087 4.737 4.640 0.017 0.000 0.250 93 D C 0.850 177.291 176.300 0.235 0.000 1.264 93 D CA 0.282 54.357 54.000 0.125 0.000 0.911 93 D CB 1.002 41.853 40.800 0.084 0.000 1.056 93 D HN 0.417 nan 8.370 nan 0.000 0.499 94 S N 2.505 118.331 115.700 0.209 0.000 2.474 94 S HA -0.072 4.408 4.470 0.017 0.000 0.235 94 S C 1.481 176.253 174.600 0.287 0.000 0.997 94 S CA 0.805 59.183 58.200 0.297 0.000 0.949 94 S CB 0.213 63.515 63.200 0.170 0.000 0.766 94 S HN 0.623 nan 8.310 nan 0.000 0.517 95 A N 0.505 123.407 122.820 0.136 0.000 2.460 95 A HA 0.281 4.611 4.320 0.017 0.000 0.258 95 A C 0.360 177.919 177.584 -0.042 0.000 1.300 95 A CA -0.196 51.865 52.037 0.041 0.000 0.913 95 A CB 0.194 19.211 19.000 0.028 0.000 1.031 95 A HN 0.176 nan 8.150 nan 0.000 0.512 96 D N -0.041 120.316 120.400 -0.072 0.000 2.634 96 D HA 0.250 4.900 4.640 0.017 0.000 0.318 96 D C 1.191 177.182 176.300 -0.515 0.000 1.226 96 D CA -0.307 53.590 54.000 -0.171 0.000 0.899 96 D CB 0.036 40.807 40.800 -0.048 0.000 1.025 96 D HN 0.253 nan 8.370 nan 0.000 0.501 97 R N 0.529 120.541 120.500 -0.813 0.000 2.127 97 R HA -0.160 4.190 4.340 0.017 0.000 0.238 97 R C 1.653 177.503 176.300 -0.751 0.000 1.134 97 R CA 0.891 56.120 56.100 -1.453 0.000 0.975 97 R CB 0.174 30.023 30.300 -0.752 0.000 0.865 97 R HN 0.034 nan 8.270 nan 0.000 0.447 98 K N 1.139 121.313 120.400 -0.377 0.000 2.218 98 K HA -0.138 4.192 4.320 0.017 0.000 0.205 98 K C 1.217 177.750 176.600 -0.111 0.000 1.046 98 K CA 1.518 57.696 56.287 -0.183 0.000 0.933 98 K CB 0.134 32.563 32.500 -0.119 0.000 0.728 98 K HN 0.068 nan 8.250 nan 0.000 0.454 99 R N -0.982 119.451 120.500 -0.111 0.000 2.546 99 R HA 0.126 4.475 4.340 0.017 0.000 0.320 99 R C 0.844 177.258 176.300 0.190 0.000 1.021 99 R CA -0.233 55.886 56.100 0.033 0.000 1.088 99 R CB 0.183 30.509 30.300 0.043 0.000 1.278 99 R HN 0.090 nan 8.270 nan 0.000 0.557 100 F N 1.958 121.929 119.950 0.035 0.000 2.161 100 F HA -0.174 4.365 4.527 0.020 0.000 0.300 100 F C 2.389 178.211 175.800 0.036 0.000 1.089 100 F CA 1.163 59.187 58.000 0.040 0.000 1.282 100 F CB -0.491 38.527 39.000 0.030 0.000 1.010 100 F HN 0.177 nan 8.300 nan 0.000 0.485 101 E N 0.224 120.555 120.200 0.219 0.000 2.051 101 E HA -0.254 4.106 4.350 0.017 0.000 0.192 101 E C 2.218 178.877 176.600 0.099 0.000 0.991 101 E CA 1.362 57.834 56.400 0.119 0.000 0.799 101 E CB -0.180 29.567 29.700 0.078 0.000 0.748 101 E HN 0.500 nan 8.360 nan 0.000 0.449 102 E N -0.529 119.734 120.200 0.105 0.000 2.058 102 E HA -0.205 4.155 4.350 0.017 0.000 0.194 102 E C 2.004 178.685 176.600 0.135 0.000 0.997 102 E CA 1.671 58.127 56.400 0.094 0.000 0.801 102 E CB -0.132 29.616 29.700 0.080 0.000 0.746 102 E HN 0.175 nan 8.360 nan 0.000 0.450 103 T N -1.027 113.642 114.554 0.191 0.000 2.904 103 T HA -0.035 4.325 4.350 0.017 0.000 0.267 103 T C 1.613 176.422 174.700 0.182 0.000 1.059 103 T CA 1.294 63.557 62.100 0.271 0.000 1.137 103 T CB -0.449 68.615 68.868 0.327 0.000 0.879 103 T HN 0.374 nan 8.240 nan 0.000 0.467 104 G N 0.403 109.259 108.800 0.093 0.000 2.421 104 G HA2 -0.263 3.707 3.960 0.017 0.000 0.216 104 G HA3 -0.263 3.707 3.960 0.017 0.000 0.216 104 G C 1.464 176.348 174.900 -0.025 0.000 1.171 104 G CA 1.163 46.259 45.100 -0.007 0.000 0.775 104 G HN 0.601 nan 8.290 nan 0.000 0.543 105 Q N -0.149 119.661 119.800 0.016 0.000 2.084 105 Q HA -0.139 4.211 4.340 0.017 0.000 0.202 105 Q C 2.396 178.407 176.000 0.018 0.000 0.978 105 Q CA 1.599 57.406 55.803 0.007 0.000 0.844 105 Q CB -0.086 28.663 28.738 0.017 0.000 0.898 105 Q HN 0.405 nan 8.270 nan 0.000 0.426 106 E N 0.405 120.652 120.200 0.078 0.000 2.072 106 E HA -0.173 4.187 4.350 0.017 0.000 0.191 106 E C 2.065 178.709 176.600 0.073 0.000 0.985 106 E CA 0.740 57.235 56.400 0.159 0.000 0.801 106 E CB -0.328 29.579 29.700 0.345 0.000 0.750 106 E HN 0.330 nan 8.360 nan 0.000 0.452 107 L N 1.334 122.464 121.223 -0.155 0.000 2.017 107 L HA -0.134 4.216 4.340 0.017 0.000 0.208 107 L C 2.179 178.893 176.870 -0.261 0.000 1.073 107 L CA 1.938 56.485 54.840 -0.489 0.000 0.745 107 L CB -1.007 40.605 42.059 -0.744 0.000 0.894 107 L HN 0.031 nan 8.230 nan 0.000 0.432 108 T N -0.469 113.981 114.554 -0.174 0.000 2.684 108 T HA -0.201 4.159 4.350 0.017 0.000 0.267 108 T C 1.711 176.358 174.700 -0.089 0.000 1.036 108 T CA 1.811 63.829 62.100 -0.137 0.000 1.148 108 T CB -0.256 68.548 68.868 -0.107 0.000 0.863 108 T HN 0.470 nan 8.240 nan 0.000 0.436 109 E N 0.630 120.807 120.200 -0.039 0.000 2.110 109 E HA -0.054 4.306 4.350 0.017 0.000 0.193 109 E C 2.272 178.883 176.600 0.018 0.000 0.988 109 E CA 0.745 57.148 56.400 0.005 0.000 0.804 109 E CB -0.291 29.434 29.700 0.042 0.000 0.745 109 E HN 0.406 nan 8.360 nan 0.000 0.458 110 L N 0.619 121.853 121.223 0.018 0.000 2.042 110 L HA -0.202 4.148 4.340 0.017 0.000 0.210 110 L C 2.308 179.094 176.870 -0.140 0.000 1.076 110 L CA 0.972 55.798 54.840 -0.023 0.000 0.749 110 L CB -0.209 41.837 42.059 -0.021 0.000 0.893 110 L HN 0.195 nan 8.230 nan 0.000 0.432 111 L N -1.019 120.119 121.223 -0.141 0.000 2.478 111 L HA -0.106 4.244 4.340 0.017 0.000 0.223 111 L C 1.994 178.797 176.870 -0.112 0.000 1.140 111 L CA 0.558 55.309 54.840 -0.147 0.000 0.842 111 L CB -0.322 41.637 42.059 -0.166 0.000 0.953 111 L HN 0.288 nan 8.230 nan 0.000 0.452 112 E N -0.286 119.864 120.200 -0.084 0.000 2.371 112 E HA -0.028 4.332 4.350 0.017 0.000 0.194 112 E C 0.194 176.769 176.600 -0.040 0.000 1.012 112 E CA -0.004 56.364 56.400 -0.054 0.000 0.860 112 E CB 0.297 29.976 29.700 -0.034 0.000 0.811 112 E HN 0.348 nan 8.360 nan 0.000 0.502 113 E N 1.628 121.792 120.200 -0.059 0.000 2.366 113 E HA -0.079 4.281 4.350 0.017 0.000 0.266 113 E C 0.842 177.413 176.600 -0.049 0.000 1.015 113 E CA 0.169 56.549 56.400 -0.033 0.000 0.906 113 E CB 0.864 30.509 29.700 -0.092 0.000 0.979 113 E HN 0.397 nan 8.360 nan 0.000 0.443 114 E N 3.996 124.202 120.200 0.009 0.000 2.097 114 E HA -0.236 4.124 4.350 0.017 0.000 0.196 114 E C 0.972 177.572 176.600 0.000 0.000 1.000 114 E CA 1.038 57.441 56.400 0.006 0.000 0.804 114 E CB 0.004 29.719 29.700 0.025 0.000 0.740 114 E HN 0.204 nan 8.360 nan 0.000 0.454 115 K N 0.408 120.831 120.400 0.038 0.000 2.362 115 K HA 0.014 4.344 4.320 0.017 0.000 0.200 115 K C 1.679 178.251 176.600 -0.047 0.000 1.046 115 K CA 0.662 56.979 56.287 0.050 0.000 0.952 115 K CB 0.130 32.752 32.500 0.204 0.000 0.753 115 K HN 0.337 nan 8.250 nan 0.000 0.466 116 L N 1.871 122.995 121.223 -0.165 0.000 2.769 116 L HA 0.066 4.416 4.340 0.017 0.000 0.240 116 L C 0.384 177.178 176.870 -0.126 0.000 1.163 116 L CA -0.359 54.354 54.840 -0.212 0.000 0.962 116 L CB 0.156 41.967 42.059 -0.413 0.000 1.258 116 L HN -0.015 nan 8.230 nan 0.000 0.513 117 S N -1.647 114.005 115.700 -0.081 0.000 2.558 117 S HA -0.056 4.424 4.470 0.017 0.000 0.293 117 S C 1.201 175.777 174.600 -0.040 0.000 1.292 117 S CA -0.256 57.912 58.200 -0.053 0.000 1.063 117 S CB 0.593 63.773 63.200 -0.034 0.000 0.831 117 S HN 0.427 nan 8.310 nan 0.000 0.499 118 C N 1.080 120.363 119.300 -0.028 0.000 4.663 118 C HA -0.146 4.324 4.460 0.017 0.000 0.272 118 C C 0.744 175.728 174.990 -0.009 0.000 1.566 118 C CA 0.402 59.412 59.018 -0.013 0.000 1.735 118 C CB -2.819 24.914 27.740 -0.013 0.000 1.857 118 C HN 0.880 nan 8.230 nan 0.000 0.674 119 V N 2.513 122.414 119.914 -0.022 0.000 2.470 119 V HA 0.236 4.366 4.120 0.017 0.000 0.276 119 V C -1.541 174.571 176.094 0.029 0.000 1.040 119 V CA -0.434 61.856 62.300 -0.017 0.000 1.008 119 V CB 0.714 32.508 31.823 -0.047 0.000 0.990 119 V HN 0.138 nan 8.190 nan 0.000 0.477 120 P HA 0.076 nan 4.420 nan 0.000 0.265 120 P C -0.671 176.772 177.300 0.237 0.000 1.193 120 P CA 0.265 63.472 63.100 0.179 0.000 0.765 120 P CB 0.686 32.425 31.700 0.065 0.000 0.823 121 V N 5.707 125.805 119.914 0.306 0.000 2.444 121 V HA 0.434 4.564 4.120 0.017 0.000 0.294 121 V C -0.972 175.144 176.094 0.036 0.000 1.022 121 V CA -1.029 61.367 62.300 0.160 0.000 0.850 121 V CB 1.299 33.153 31.823 0.052 0.000 0.992 121 V HN 0.294 nan 8.190 nan 0.000 0.426 122 L N 8.100 129.305 121.223 -0.030 0.000 2.264 122 L HA 0.652 5.002 4.340 0.017 0.000 0.289 122 L C -0.569 176.172 176.870 -0.215 0.000 1.044 122 L CA 0.280 54.923 54.840 -0.329 0.000 0.807 122 L CB 1.186 43.054 42.059 -0.317 0.000 1.192 122 L HN 0.625 nan 8.230 nan 0.000 0.425 123 I N 6.104 126.556 120.570 -0.198 0.000 2.304 123 I HA 0.257 4.437 4.170 0.017 0.000 0.291 123 I C -0.622 175.446 176.117 -0.081 0.000 1.018 123 I CA 0.155 61.435 61.300 -0.034 0.000 1.260 123 I CB 0.592 38.609 38.000 0.027 0.000 1.390 123 I HN 0.384 nan 8.210 nan 0.000 0.475 124 F N 5.330 125.293 119.950 0.021 0.000 2.404 124 F HA 0.494 5.031 4.527 0.017 0.000 0.358 124 F C 0.744 176.549 175.800 0.008 0.000 1.120 124 F CA -0.909 57.091 58.000 0.001 0.000 1.144 124 F CB 1.121 40.119 39.000 -0.004 0.000 1.133 124 F HN 0.491 nan 8.300 nan 0.000 0.495 125 A N 5.600 128.563 122.820 0.238 0.000 2.807 125 A HA 0.181 4.511 4.320 0.017 0.000 0.307 125 A C 0.450 178.104 177.584 0.117 0.000 1.532 125 A CA -0.416 51.702 52.037 0.136 0.000 1.215 125 A CB -0.664 18.387 19.000 0.084 0.000 1.127 125 A HN 0.832 nan 8.150 nan 0.000 0.543 126 N N 1.340 120.093 118.700 0.089 0.000 2.408 126 N HA 0.175 4.925 4.740 0.017 0.000 0.260 126 N C -0.298 175.229 175.510 0.028 0.000 1.242 126 N CA -0.344 52.718 53.050 0.019 0.000 0.959 126 N CB 0.257 38.731 38.487 -0.022 0.000 1.201 126 N HN 0.532 nan 8.380 nan 0.000 0.511 127 K N 0.397 120.796 120.400 -0.002 0.000 3.192 127 K HA -0.158 4.172 4.320 0.017 0.000 0.278 127 K C 0.403 177.017 176.600 0.023 0.000 1.164 127 K CA 0.172 56.463 56.287 0.008 0.000 0.816 127 K CB -0.987 31.524 32.500 0.018 0.000 1.256 127 K HN 0.643 nan 8.250 nan 0.000 0.497 128 Q N 0.827 120.640 119.800 0.022 0.000 2.364 128 Q HA -0.147 4.203 4.340 0.017 0.000 0.207 128 Q C 1.627 177.639 176.000 0.021 0.000 0.970 128 Q CA 1.854 57.675 55.803 0.030 0.000 0.888 128 Q CB -0.068 28.689 28.738 0.032 0.000 0.951 128 Q HN 0.665 nan 8.270 nan 0.000 0.469 129 D N -0.435 119.971 120.400 0.010 0.000 2.310 129 D HA -0.118 4.532 4.640 0.017 0.000 0.212 129 D C 0.679 176.984 176.300 0.009 0.000 0.965 129 D CA 0.236 54.240 54.000 0.007 0.000 0.879 129 D CB -0.013 40.786 40.800 -0.001 0.000 0.921 129 D HN 0.199 nan 8.370 nan 0.000 0.510 130 L N 0.899 122.130 121.223 0.013 0.000 2.439 130 L HA 0.075 4.425 4.340 0.017 0.000 0.261 130 L C 1.842 178.721 176.870 0.016 0.000 1.153 130 L CA -0.844 54.003 54.840 0.012 0.000 0.808 130 L CB 1.651 43.717 42.059 0.012 0.000 1.126 130 L HN -0.068 nan 8.230 nan 0.000 0.460 131 L N 1.703 122.933 121.223 0.011 0.000 1.994 131 L HA -0.153 4.197 4.340 0.017 0.000 0.208 131 L C 2.183 179.063 176.870 0.016 0.000 1.071 131 L CA 2.656 57.503 54.840 0.011 0.000 0.745 131 L CB -0.551 41.511 42.059 0.005 0.000 0.892 131 L HN 0.974 nan 8.230 nan 0.000 0.431 132 T N -1.839 112.722 114.554 0.012 0.000 3.219 132 T HA 0.307 4.667 4.350 0.017 0.000 0.249 132 T C 0.786 175.509 174.700 0.037 0.000 1.099 132 T CA 0.135 62.242 62.100 0.013 0.000 0.988 132 T CB -0.554 68.307 68.868 -0.013 0.000 0.999 132 T HN 0.400 nan 8.240 nan 0.000 0.550 133 A N 1.347 124.198 122.820 0.051 0.000 2.522 133 A HA 0.630 4.960 4.320 0.017 0.000 0.256 133 A C 0.900 178.551 177.584 0.112 0.000 1.086 133 A CA -0.236 51.853 52.037 0.087 0.000 0.763 133 A CB -0.583 18.458 19.000 0.068 0.000 1.024 133 A HN 0.839 nan 8.150 nan 0.000 0.502 134 A N 5.847 128.780 122.820 0.189 0.000 2.450 134 A HA 0.579 4.909 4.320 0.017 0.000 0.255 134 A C -1.944 175.705 177.584 0.108 0.000 1.096 134 A CA -1.332 50.815 52.037 0.182 0.000 0.778 134 A CB -0.276 18.916 19.000 0.321 0.000 1.031 134 A HN 0.702 nan 8.150 nan 0.000 0.494 135 P HA 0.117 nan 4.420 nan 0.000 0.269 135 P C 0.879 178.197 177.300 0.030 0.000 1.215 135 P CA 0.531 63.659 63.100 0.047 0.000 0.780 135 P CB 0.806 32.529 31.700 0.037 0.000 0.898 136 A N 2.821 125.657 122.820 0.027 0.000 1.917 136 A HA -0.230 4.100 4.320 0.017 0.000 0.219 136 A C 2.311 179.901 177.584 0.011 0.000 1.182 136 A CA 2.671 54.718 52.037 0.018 0.000 0.633 136 A CB -1.866 17.151 19.000 0.027 0.000 0.819 136 A HN 0.682 nan 8.150 nan 0.000 0.448 137 S N -0.437 115.273 115.700 0.017 0.000 2.383 137 S HA -0.242 4.238 4.470 0.017 0.000 0.229 137 S C 1.875 176.479 174.600 0.007 0.000 1.030 137 S CA 1.512 59.723 58.200 0.018 0.000 1.002 137 S CB -0.470 62.740 63.200 0.016 0.000 0.829 137 S HN 0.698 nan 8.310 nan 0.000 0.467 138 E N 1.029 121.231 120.200 0.003 0.000 2.072 138 E HA -0.064 4.296 4.350 0.017 0.000 0.191 138 E C 2.008 178.576 176.600 -0.053 0.000 0.985 138 E CA 1.192 57.591 56.400 -0.001 0.000 0.801 138 E CB -0.211 29.508 29.700 0.031 0.000 0.750 138 E HN 0.669 nan 8.360 nan 0.000 0.452 139 I N 0.935 121.441 120.570 -0.107 0.000 2.252 139 I HA -0.236 3.944 4.170 0.017 0.000 0.245 139 I C 2.578 178.602 176.117 -0.155 0.000 1.102 139 I CA 0.977 62.135 61.300 -0.237 0.000 1.385 139 I CB -0.298 37.539 38.000 -0.272 0.000 1.064 139 I HN 0.122 nan 8.210 nan 0.000 0.414 140 A N 0.451 123.231 122.820 -0.066 0.000 1.933 140 A HA -0.220 4.110 4.320 0.017 0.000 0.218 140 A C 2.209 179.786 177.584 -0.011 0.000 1.175 140 A CA 1.711 53.733 52.037 -0.026 0.000 0.628 140 A CB -0.505 18.547 19.000 0.087 0.000 0.814 140 A HN 0.446 nan 8.150 nan 0.000 0.444 141 E N -0.845 119.353 120.200 -0.003 0.000 2.046 141 E HA -0.063 4.297 4.350 0.017 0.000 0.190 141 E C 2.168 178.770 176.600 0.003 0.000 0.982 141 E CA 0.735 57.143 56.400 0.014 0.000 0.800 141 E CB -0.369 29.331 29.700 0.000 0.000 0.756 141 E HN 0.584 nan 8.360 nan 0.000 0.449 142 G N 0.608 109.387 108.800 -0.035 0.000 2.443 142 G HA2 -0.192 3.778 3.960 0.017 0.000 0.219 142 G HA3 -0.192 3.778 3.960 0.017 0.000 0.219 142 G C 1.303 176.167 174.900 -0.060 0.000 1.131 142 G CA 0.366 45.445 45.100 -0.036 0.000 0.775 142 G HN 0.075 nan 8.290 nan 0.000 0.547 143 L N 0.481 121.640 121.223 -0.107 0.000 2.667 143 L HA 0.314 4.664 4.340 0.017 0.000 0.232 143 L C 0.527 177.299 176.870 -0.163 0.000 1.138 143 L CA -0.252 54.506 54.840 -0.137 0.000 0.921 143 L CB -0.301 41.649 42.059 -0.182 0.000 1.180 143 L HN 0.157 nan 8.230 nan 0.000 0.487 144 N N 0.082 118.722 118.700 -0.099 0.000 2.714 144 N HA -0.259 4.491 4.740 0.017 0.000 0.252 144 N C 1.092 176.390 175.510 -0.354 0.000 1.014 144 N CA 0.663 53.639 53.050 -0.124 0.000 0.735 144 N CB -1.375 37.013 38.487 -0.166 0.000 0.924 144 N HN 0.367 nan 8.380 nan 0.000 0.540 145 L N 0.104 121.128 121.223 -0.333 0.000 2.265 145 L HA -0.173 4.177 4.340 0.017 0.000 0.215 145 L C 2.514 178.878 176.870 -0.843 0.000 1.117 145 L CA 1.217 55.611 54.840 -0.744 0.000 0.782 145 L CB -0.500 40.989 42.059 -0.951 0.000 0.914 145 L HN 0.532 nan 8.230 nan 0.000 0.441 146 H N -1.046 117.842 119.070 -0.302 0.000 2.491 146 H HA -0.094 4.444 4.556 -0.030 0.000 0.290 146 H C 1.914 177.213 175.328 -0.049 0.000 1.050 146 H CA 1.589 57.636 56.048 -0.001 0.000 1.309 146 H CB -0.854 28.956 29.762 0.079 0.000 1.392 146 H HN 0.396 nan 8.280 nan 0.000 0.554 147 T N -0.713 113.450 114.554 -0.653 0.000 3.118 147 T HA 0.135 4.495 4.350 0.017 0.000 0.260 147 T C 1.121 175.656 174.700 -0.275 0.000 1.139 147 T CA -0.232 61.616 62.100 -0.420 0.000 1.085 147 T CB -0.638 67.959 68.868 -0.451 0.000 0.934 147 T HN 0.201 nan 8.240 nan 0.000 0.518 148 I N 2.627 122.978 120.570 -0.365 0.000 2.483 148 I HA 0.188 4.367 4.170 0.017 0.000 0.291 148 I C 1.202 177.290 176.117 -0.047 0.000 1.112 148 I CA -0.153 60.968 61.300 -0.298 0.000 1.350 148 I CB 0.356 37.994 38.000 -0.604 0.000 1.419 148 I HN 0.069 nan 8.210 nan 0.000 0.523 149 R N 3.864 124.356 120.500 -0.015 0.000 2.531 149 R HA 0.055 4.405 4.340 0.017 0.000 0.316 149 R C 0.489 176.814 176.300 0.042 0.000 0.955 149 R CA 0.135 56.265 56.100 0.050 0.000 1.120 149 R CB 0.296 30.611 30.300 0.026 0.000 1.361 149 R HN 0.674 nan 8.270 nan 0.000 0.534 150 D N 0.924 121.337 120.400 0.021 0.000 2.369 150 D HA 0.003 4.653 4.640 0.017 0.000 0.211 150 D C 0.497 176.816 176.300 0.032 0.000 1.077 150 D CA -0.040 53.967 54.000 0.013 0.000 0.842 150 D CB 0.511 41.301 40.800 -0.016 0.000 0.947 150 D HN 0.134 nan 8.370 nan 0.000 0.509 151 R N -0.768 119.778 120.500 0.077 0.000 2.728 151 R HA 0.400 4.749 4.340 0.017 0.000 0.274 151 R C -1.085 175.335 176.300 0.200 0.000 1.032 151 R CA -0.910 55.253 56.100 0.104 0.000 0.866 151 R CB 0.740 31.089 30.300 0.083 0.000 1.263 151 R HN -0.112 nan 8.270 nan 0.000 0.475 152 V N -0.342 119.692 119.914 0.200 0.000 2.649 152 V HA 0.734 4.864 4.120 0.017 0.000 0.292 152 V C -0.135 176.238 176.094 0.465 0.000 1.055 152 V CA -0.389 62.077 62.300 0.276 0.000 1.023 152 V CB 0.785 32.722 31.823 0.190 0.000 0.992 152 V HN 0.794 nan 8.190 nan 0.000 0.480 153 W N 3.413 124.843 121.300 0.216 0.000 3.075 153 W HA 0.820 5.500 4.660 0.033 0.000 0.334 153 W C -1.556 174.742 176.519 -0.370 0.000 1.243 153 W CA -0.984 56.328 57.345 -0.054 0.000 1.170 153 W CB 1.847 31.245 29.460 -0.104 0.000 1.452 153 W HN 0.776 nan 8.180 nan 0.000 0.572 154 Q N 2.121 121.487 119.800 -0.723 0.000 2.353 154 Q HA 0.577 4.927 4.340 0.017 0.000 0.275 154 Q C -2.250 173.489 176.000 -0.434 0.000 1.029 154 Q CA -0.570 54.631 55.803 -1.003 0.000 0.848 154 Q CB 2.812 30.359 28.738 -1.986 0.000 1.390 154 Q HN 0.634 nan 8.270 nan 0.000 0.401 155 I N 2.711 123.157 120.570 -0.207 0.000 2.392 155 I HA 0.566 4.746 4.170 0.017 0.000 0.295 155 I C -1.276 174.747 176.117 -0.157 0.000 0.985 155 I CA -0.498 60.751 61.300 -0.084 0.000 1.221 155 I CB 1.408 39.468 38.000 0.100 0.000 1.366 155 I HN 0.752 nan 8.210 nan 0.000 0.467 156 Q N 5.344 125.075 119.800 -0.116 0.000 2.292 156 Q HA 0.383 4.733 4.340 0.017 0.000 0.270 156 Q C -1.328 174.766 176.000 0.157 0.000 1.024 156 Q CA -0.441 55.351 55.803 -0.019 0.000 0.768 156 Q CB 1.940 30.624 28.738 -0.091 0.000 1.250 156 Q HN 0.675 nan 8.270 nan 0.000 0.447 157 S N 2.512 118.281 115.700 0.114 0.000 2.549 157 S HA 0.538 5.018 4.470 0.017 0.000 0.283 157 S C -0.222 174.461 174.600 0.138 0.000 1.320 157 S CA 0.012 58.282 58.200 0.116 0.000 1.058 157 S CB -0.481 62.759 63.200 0.067 0.000 0.882 157 S HN 0.822 nan 8.310 nan 0.000 0.498 158 C N 1.221 120.577 119.300 0.093 0.000 3.321 158 C HA 0.883 5.353 4.460 0.017 0.000 0.329 158 C C -0.507 174.455 174.990 -0.048 0.000 1.394 158 C CA -0.956 58.061 59.018 -0.001 0.000 1.291 158 C CB 1.146 28.798 27.740 -0.145 0.000 1.606 158 C HN 0.641 nan 8.230 nan 0.000 0.463 159 S N 0.214 115.867 115.700 -0.078 0.000 2.756 159 S HA 0.633 5.113 4.470 0.017 0.000 0.303 159 S C 0.716 175.247 174.600 -0.116 0.000 1.135 159 S CA 0.318 58.472 58.200 -0.076 0.000 1.066 159 S CB 1.138 64.315 63.200 -0.038 0.000 1.008 159 S HN 2.012 nan 8.310 nan 0.000 0.482 160 A N 4.660 127.392 122.820 -0.147 0.000 2.070 160 A HA 0.033 4.363 4.320 0.017 0.000 0.220 160 A C 1.797 179.326 177.584 -0.092 0.000 1.159 160 A CA 1.091 53.035 52.037 -0.155 0.000 0.656 160 A CB -0.476 18.428 19.000 -0.160 0.000 0.800 160 A HN 0.768 nan 8.150 nan 0.000 0.453 161 L N 0.072 121.255 121.223 -0.066 0.000 2.044 161 L HA -0.092 4.258 4.340 0.017 0.000 0.205 161 L C 2.821 179.670 176.870 -0.034 0.000 1.075 161 L CA 2.720 57.534 54.840 -0.042 0.000 0.747 161 L CB -0.618 41.422 42.059 -0.031 0.000 0.903 161 L HN 0.563 nan 8.230 nan 0.000 0.435 162 T N -4.817 109.716 114.554 -0.034 0.000 3.035 162 T HA 0.272 4.632 4.350 0.017 0.000 0.259 162 T C 1.554 176.238 174.700 -0.027 0.000 1.078 162 T CA 0.591 62.676 62.100 -0.024 0.000 1.132 162 T CB 0.137 68.995 68.868 -0.017 0.000 0.900 162 T HN 0.523 nan 8.240 nan 0.000 0.480 163 G N 1.795 110.568 108.800 -0.045 0.000 2.217 163 G HA2 -0.270 3.699 3.960 0.017 0.000 0.246 163 G HA3 -0.270 3.699 3.960 0.017 0.000 0.246 163 G C -0.061 174.818 174.900 -0.035 0.000 0.990 163 G CA 0.218 45.290 45.100 -0.047 0.000 0.627 163 G HN 1.062 nan 8.290 nan 0.000 0.522 164 E N 0.207 120.392 120.200 -0.025 0.000 2.360 164 E HA 0.440 4.800 4.350 0.017 0.000 0.269 164 E C 1.435 178.035 176.600 0.001 0.000 1.022 164 E CA 0.412 56.810 56.400 -0.004 0.000 0.887 164 E CB 0.473 30.174 29.700 0.002 0.000 0.990 164 E HN 1.627 nan 8.360 nan 0.000 0.426 165 G N 2.441 111.262 108.800 0.035 0.000 2.284 165 G HA2 -0.351 3.619 3.960 0.017 0.000 0.247 165 G HA3 -0.351 3.619 3.960 0.017 0.000 0.247 165 G C 0.855 175.841 174.900 0.143 0.000 1.012 165 G CA 0.219 45.368 45.100 0.081 0.000 0.618 165 G HN 0.496 nan 8.290 nan 0.000 0.521 166 V N 0.782 120.726 119.914 0.050 0.000 2.270 166 V HA -0.183 3.946 4.120 0.017 0.000 0.245 166 V C 2.680 178.904 176.094 0.217 0.000 1.043 166 V CA 2.940 65.266 62.300 0.044 0.000 1.014 166 V CB -0.401 31.355 31.823 -0.111 0.000 0.645 166 V HN 0.513 nan 8.190 nan 0.000 0.447 167 Q N 0.401 120.279 119.800 0.131 0.000 2.096 167 Q HA -0.229 4.120 4.340 0.017 0.000 0.204 167 Q C 1.809 177.899 176.000 0.150 0.000 0.982 167 Q CA 2.078 57.959 55.803 0.130 0.000 0.850 167 Q CB -0.578 28.210 28.738 0.084 0.000 0.901 167 Q HN 0.634 nan 8.270 nan 0.000 0.422 168 D N -0.986 119.501 120.400 0.146 0.000 2.123 168 D HA -0.135 4.515 4.640 0.017 0.000 0.196 168 D C 1.661 178.052 176.300 0.152 0.000 0.992 168 D CA 1.561 55.640 54.000 0.132 0.000 0.833 168 D CB -0.688 40.177 40.800 0.108 0.000 0.954 168 D HN 0.493 nan 8.370 nan 0.000 0.455 169 G N 0.448 109.375 108.800 0.211 0.000 2.418 169 G HA2 -0.220 3.750 3.960 0.017 0.000 0.217 169 G HA3 -0.220 3.750 3.960 0.017 0.000 0.217 169 G C 1.494 176.472 174.900 0.130 0.000 1.158 169 G CA 0.610 45.751 45.100 0.068 0.000 0.771 169 G HN 0.123 nan 8.290 nan 0.000 0.545 170 M N 1.231 120.963 119.600 0.219 0.000 2.296 170 M HA 0.033 4.523 4.480 0.017 0.000 0.265 170 M C 2.075 178.452 176.300 0.129 0.000 1.064 170 M CA 0.493 55.898 55.300 0.176 0.000 1.109 170 M CB -1.207 31.501 32.600 0.179 0.000 1.396 170 M HN 0.128 nan 8.290 nan 0.000 0.430 171 N N -0.484 118.297 118.700 0.135 0.000 2.120 171 N HA -0.194 4.556 4.740 0.017 0.000 0.188 171 N C 1.485 177.053 175.510 0.096 0.000 1.024 171 N CA 1.092 54.205 53.050 0.104 0.000 0.852 171 N CB -0.547 38.001 38.487 0.101 0.000 1.003 171 N HN 0.544 nan 8.380 nan 0.000 0.424 172 W N 1.852 123.125 121.300 -0.046 0.000 2.358 172 W HA -0.132 4.539 4.660 0.019 0.000 0.303 172 W C 1.976 178.439 176.519 -0.094 0.000 1.208 172 W CA 1.047 58.345 57.345 -0.079 0.000 1.274 172 W CB -0.345 29.048 29.460 -0.111 0.000 1.138 172 W HN -0.230 nan 8.180 nan 0.000 0.515 173 V N 0.270 120.265 119.914 0.135 0.000 2.255 173 V HA -0.419 3.711 4.120 0.017 0.000 0.247 173 V C 2.309 178.234 176.094 -0.281 0.000 1.051 173 V CA 2.144 64.409 62.300 -0.059 0.000 1.018 173 V CB -1.414 30.442 31.823 0.055 0.000 0.641 173 V HN 0.365 nan 8.190 nan 0.000 0.445 174 C N -0.706 118.470 119.300 -0.207 0.000 2.419 174 C HA -0.112 4.358 4.460 0.017 0.000 0.281 174 C C 2.724 177.548 174.990 -0.276 0.000 1.336 174 C CA 0.631 59.464 59.018 -0.307 0.000 1.770 174 C CB -1.050 26.665 27.740 -0.043 0.000 1.929 174 C HN 0.504 nan 8.230 nan 0.000 0.509 175 K N 0.738 120.988 120.400 -0.250 0.000 2.148 175 K HA -0.076 4.254 4.320 0.017 0.000 0.204 175 K C 0.677 177.050 176.600 -0.378 0.000 1.050 175 K CA 1.215 57.342 56.287 -0.267 0.000 0.942 175 K CB -0.219 32.103 32.500 -0.297 0.000 0.724 175 K HN 0.533 nan 8.250 nan 0.000 0.446 176 N N -0.050 118.311 118.700 -0.565 0.000 2.273 176 N HA 0.059 4.809 4.740 0.017 0.000 0.231 176 N C -0.385 174.889 175.510 -0.395 0.000 1.134 176 N CA -0.166 52.546 53.050 -0.563 0.000 0.856 176 N CB 0.871 38.782 38.487 -0.959 0.000 1.068 176 N HN -0.167 nan 8.380 nan 0.000 0.510 177 V N 0.000 119.689 119.914 -0.376 0.000 2.409 177 V HA 0.000 4.130 4.120 0.017 0.000 0.244 177 V CA 0.000 62.100 62.300 -0.332 0.000 1.235 177 V CB 0.000 31.452 31.823 -0.618 0.000 1.184 177 V HN 0.000 nan 8.190 nan 0.000 0.556