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 3n1q_1_B DATA FIRST_RESID 39 DATA SEQUENCE QLVPLLYKQF VPGVPERTLG ASGPAEGRVA RGSERFRDLV PNYNPDIIFK DATA SEQUENCE DEENSGADRL MTERCKERVN ALAIAVMNMW PGVRLRVTEG WDEDGHHAQD DATA SEQUENCE SLHYEGRALD ITTSDRDRNK YGLLARLAVE AGFDWVYYES RNHVHVSVKA DATA SEQUENCE D 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 39 Q HA 0.000 nan 4.340 nan 0.000 0.214 39 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 39 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 39 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 40 L N 2.631 123.851 121.223 -0.006 0.000 2.380 40 L HA 0.278 4.613 4.340 -0.008 0.000 0.273 40 L C -0.219 176.661 176.870 0.016 0.000 1.138 40 L CA -0.302 54.538 54.840 0.001 0.000 0.832 40 L CB 0.900 42.953 42.059 -0.010 0.000 1.124 40 L HN -0.105 nan 8.230 nan 0.000 0.454 41 V N 4.717 124.643 119.914 0.021 0.000 2.313 41 V HA 0.262 4.377 4.120 -0.008 0.000 0.278 41 V C -1.856 174.264 176.094 0.044 0.000 1.017 41 V CA -1.688 60.629 62.300 0.030 0.000 0.823 41 V CB 1.128 32.964 31.823 0.021 0.000 1.010 41 V HN 0.634 nan 8.190 nan 0.000 0.443 42 P HA 0.082 nan 4.420 nan 0.000 0.266 42 P C -0.344 177.013 177.300 0.094 0.000 1.193 42 P CA 0.060 63.215 63.100 0.092 0.000 0.770 42 P CB 0.947 32.715 31.700 0.113 0.000 0.836 43 L N 2.033 123.328 121.223 0.119 0.000 2.418 43 L HA 0.273 4.608 4.340 -0.008 0.000 0.265 43 L C 1.182 178.181 176.870 0.214 0.000 1.143 43 L CA -0.773 54.148 54.840 0.134 0.000 0.809 43 L CB -0.070 42.067 42.059 0.130 0.000 1.124 43 L HN 0.258 nan 8.230 nan 0.000 0.456 44 L N 0.804 122.104 121.223 0.130 0.000 2.468 44 L HA 0.174 4.509 4.340 -0.008 0.000 0.254 44 L C -0.192 176.694 176.870 0.026 0.000 1.171 44 L CA -0.484 54.404 54.840 0.080 0.000 0.809 44 L CB 0.224 42.293 42.059 0.016 0.000 1.155 44 L HN 0.390 nan 8.230 nan 0.000 0.473 45 Y N 2.361 122.441 120.300 -0.367 0.000 2.526 45 Y HA -0.017 4.528 4.550 -0.008 0.000 0.330 45 Y C 0.614 176.369 175.900 -0.241 0.000 1.156 45 Y CA -0.390 57.283 58.100 -0.711 0.000 1.419 45 Y CB 0.179 38.240 38.460 -0.664 0.000 1.250 45 Y HN 0.454 nan 8.280 nan 0.000 0.540 46 K N 2.602 122.601 120.400 -0.668 0.000 3.467 46 K HA -0.292 4.023 4.320 -0.008 0.000 0.309 46 K C -0.334 176.366 176.600 0.168 0.000 1.350 46 K CA 1.135 57.254 56.287 -0.280 0.000 0.934 46 K CB -1.334 30.894 32.500 -0.453 0.000 1.312 46 K HN 0.933 nan 8.250 nan 0.000 0.461 47 Q N 0.548 120.411 119.800 0.105 0.000 2.256 47 Q HA 0.444 4.779 4.340 -0.008 0.000 0.254 47 Q C -0.531 175.557 176.000 0.146 0.000 0.916 47 Q CA -0.655 55.159 55.803 0.017 0.000 0.932 47 Q CB 0.532 29.250 28.738 -0.034 0.000 1.207 47 Q HN 0.138 nan 8.270 nan 0.000 0.426 48 F N 1.437 121.400 119.950 0.023 0.000 2.508 48 F HA 0.755 5.279 4.527 -0.006 0.000 0.325 48 F C -1.191 174.510 175.800 -0.165 0.000 1.090 48 F CA -1.192 56.689 58.000 -0.198 0.000 0.945 48 F CB 1.088 39.825 39.000 -0.439 0.000 1.156 48 F HN 0.106 nan 8.300 nan 0.000 0.463 49 V N 3.701 123.542 119.914 -0.121 0.000 2.531 49 V HA 0.484 4.599 4.120 -0.008 0.000 0.301 49 V C -2.119 174.003 176.094 0.047 0.000 1.034 49 V CA -1.926 60.359 62.300 -0.025 0.000 0.865 49 V CB 1.999 33.806 31.823 -0.027 0.000 0.995 49 V HN 0.694 nan 8.190 nan 0.000 0.424 50 P HA 0.146 nan 4.420 nan 0.000 0.273 50 P C 0.530 178.002 177.300 0.287 0.000 1.250 50 P CA -0.112 63.104 63.100 0.194 0.000 0.793 50 P CB 0.796 32.618 31.700 0.203 0.000 1.011 51 G N -0.253 108.639 108.800 0.155 0.000 3.284 51 G HA2 0.416 4.371 3.960 -0.008 0.000 0.251 51 G HA3 0.416 4.371 3.960 -0.008 0.000 0.251 51 G C 0.034 175.162 174.900 0.380 0.000 0.913 51 G CA -0.171 44.991 45.100 0.104 0.000 1.947 51 G HN 0.472 nan 8.290 nan 0.000 0.635 52 V N -3.528 116.757 119.914 0.618 0.000 3.188 52 V HA 0.710 4.825 4.120 -0.008 0.000 0.305 52 V C -2.852 173.391 176.094 0.248 0.000 1.232 52 V CA -3.080 59.459 62.300 0.399 0.000 1.043 52 V CB 1.892 33.837 31.823 0.203 0.000 1.068 52 V HN -0.005 nan 8.190 nan 0.000 0.439 53 P HA 0.092 nan 4.420 nan 0.000 0.266 53 P C 0.689 177.679 177.300 -0.517 0.000 1.193 53 P CA 0.377 63.291 63.100 -0.311 0.000 0.770 53 P CB 0.535 32.105 31.700 -0.217 0.000 0.836 54 E N 2.323 121.919 120.200 -1.006 0.000 2.150 54 E HA -0.194 4.152 4.350 -0.008 0.000 0.193 54 E C 0.934 177.134 176.600 -0.668 0.000 0.985 54 E CA 0.934 56.448 56.400 -1.477 0.000 0.814 54 E CB 0.081 28.630 29.700 -1.920 0.000 0.752 54 E HN 0.315 nan 8.360 nan 0.000 0.466 55 R N 0.806 121.046 120.500 -0.433 0.000 2.334 55 R HA 0.061 4.396 4.340 -0.008 0.000 0.220 55 R C 0.696 176.899 176.300 -0.162 0.000 0.917 55 R CA 0.438 56.392 56.100 -0.243 0.000 1.073 55 R CB 0.347 30.536 30.300 -0.186 0.000 1.056 55 R HN 0.169 nan 8.270 nan 0.000 0.506 56 T N -2.584 111.872 114.554 -0.163 0.000 2.754 56 T HA 0.173 4.518 4.350 -0.008 0.000 0.286 56 T C 1.428 176.096 174.700 -0.054 0.000 0.997 56 T CA -0.605 61.444 62.100 -0.085 0.000 0.982 56 T CB 1.004 69.838 68.868 -0.056 0.000 1.027 56 T HN -0.042 nan 8.240 nan 0.000 0.529 57 L N 0.484 121.693 121.223 -0.023 0.000 2.179 57 L HA 0.156 4.491 4.340 -0.008 0.000 0.208 57 L C 2.975 179.854 176.870 0.014 0.000 1.096 57 L CA 1.145 55.981 54.840 -0.006 0.000 0.779 57 L CB -1.026 41.033 42.059 -0.001 0.000 0.922 57 L HN 1.004 nan 8.230 nan 0.000 0.443 58 G N -0.169 108.647 108.800 0.027 0.000 2.448 58 G HA2 -0.028 3.927 3.960 -0.008 0.000 0.219 58 G HA3 -0.028 3.927 3.960 -0.008 0.000 0.219 58 G C 1.060 176.013 174.900 0.087 0.000 1.127 58 G CA 0.864 45.998 45.100 0.057 0.000 0.766 58 G HN 0.456 nan 8.290 nan 0.000 0.552 59 A N -0.095 122.767 122.820 0.070 0.000 3.774 59 A HA 0.634 4.950 4.320 -0.008 0.000 0.171 59 A C 2.140 179.765 177.584 0.069 0.000 1.655 59 A CA 0.900 53.006 52.037 0.115 0.000 1.543 59 A CB -0.421 18.603 19.000 0.040 0.000 1.659 59 A HN 0.099 nan 8.150 nan 0.000 0.636 60 S N -0.981 114.732 115.700 0.021 0.000 2.414 60 S HA 0.400 4.865 4.470 -0.008 0.000 0.227 60 S C 0.979 175.570 174.600 -0.014 0.000 1.022 60 S CA 1.044 59.261 58.200 0.029 0.000 0.958 60 S CB -0.362 62.857 63.200 0.032 0.000 0.797 60 S HN 2.023 nan 8.310 nan 0.000 0.493 61 G N 1.185 109.950 108.800 -0.059 0.000 2.498 61 G HA2 -0.046 3.910 3.960 -0.008 0.000 0.651 61 G HA3 -0.046 3.910 3.960 -0.008 0.000 0.651 61 G C -3.465 171.395 174.900 -0.067 0.000 1.284 61 G CA -1.237 43.833 45.100 -0.050 0.000 0.950 61 G HN 0.121 nan 8.290 nan 0.000 0.511 62 P HA 0.504 nan 4.420 nan 0.000 0.272 62 P C 0.008 177.291 177.300 -0.028 0.000 1.230 62 P CA 0.545 63.618 63.100 -0.045 0.000 0.788 62 P CB 0.820 32.502 31.700 -0.030 0.000 0.949 63 A N 1.652 124.459 122.820 -0.022 0.000 2.320 63 A HA 0.186 4.501 4.320 -0.008 0.000 0.287 63 A C 0.568 178.161 177.584 0.016 0.000 1.181 63 A CA -0.339 51.702 52.037 0.006 0.000 0.831 63 A CB -0.222 18.788 19.000 0.017 0.000 1.102 63 A HN 0.568 nan 8.150 nan 0.000 0.513 64 E N 1.890 122.107 120.200 0.029 0.000 2.368 64 E HA 0.379 4.724 4.350 -0.008 0.000 0.188 64 E C 0.753 177.376 176.600 0.039 0.000 1.061 64 E CA 0.448 56.865 56.400 0.029 0.000 0.933 64 E CB -0.045 29.673 29.700 0.029 0.000 1.091 64 E HN 1.195 nan 8.360 nan 0.000 0.458 65 G N 1.844 110.671 108.800 0.045 0.000 2.663 65 G HA2 -0.240 3.715 3.960 -0.008 0.000 0.686 65 G HA3 -0.240 3.715 3.960 -0.008 0.000 0.686 65 G C -0.810 174.138 174.900 0.080 0.000 1.288 65 G CA -0.866 44.262 45.100 0.048 0.000 0.836 65 G HN 0.235 nan 8.290 nan 0.000 0.584 66 R N -0.682 119.856 120.500 0.063 0.000 2.410 66 R HA 0.604 4.940 4.340 -0.008 0.000 0.288 66 R C -0.042 176.348 176.300 0.149 0.000 1.051 66 R CA -0.589 55.566 56.100 0.092 0.000 1.021 66 R CB 1.009 31.275 30.300 -0.057 0.000 1.032 66 R HN 0.565 nan 8.270 nan 0.000 0.481 67 V N 3.934 124.016 119.914 0.279 0.000 2.370 67 V HA 0.519 4.634 4.120 -0.008 0.000 0.283 67 V C 0.099 176.499 176.094 0.509 0.000 1.023 67 V CA -0.646 61.878 62.300 0.373 0.000 0.857 67 V CB 1.150 33.244 31.823 0.453 0.000 0.985 67 V HN 0.965 nan 8.190 nan 0.000 0.443 68 A N 4.352 127.377 122.820 0.342 0.000 2.282 68 A HA 0.612 4.928 4.320 -0.008 0.000 0.319 68 A C 1.197 178.901 177.584 0.201 0.000 1.121 68 A CA -0.553 51.670 52.037 0.310 0.000 0.836 68 A CB 0.720 19.796 19.000 0.127 0.000 1.146 68 A HN 0.884 nan 8.150 nan 0.000 0.494 69 R N 0.858 121.376 120.500 0.030 0.000 2.091 69 R HA -0.139 4.197 4.340 -0.008 0.000 0.238 69 R C 1.616 177.461 176.300 -0.759 0.000 1.136 69 R CA 2.071 57.708 56.100 -0.773 0.000 0.959 69 R CB -0.472 29.552 30.300 -0.460 0.000 0.856 69 R HN 0.812 nan 8.270 nan 0.000 0.437 70 G N 0.051 108.679 108.800 -0.287 0.000 2.920 70 G HA2 -0.056 3.899 3.960 -0.008 0.000 0.208 70 G HA3 -0.056 3.899 3.960 -0.008 0.000 0.208 70 G C 0.302 175.159 174.900 -0.071 0.000 1.159 70 G CA 0.320 45.317 45.100 -0.173 0.000 0.784 70 G HN 0.471 nan 8.290 nan 0.000 0.535 71 S N -0.544 115.143 115.700 -0.022 0.000 2.661 71 S HA 0.310 4.775 4.470 -0.008 0.000 0.265 71 S C 1.074 175.726 174.600 0.087 0.000 1.225 71 S CA 0.066 58.298 58.200 0.053 0.000 0.986 71 S CB 1.731 64.990 63.200 0.098 0.000 1.008 71 S HN 0.068 nan 8.310 nan 0.000 0.565 72 E N 0.174 120.418 120.200 0.073 0.000 2.170 72 E HA 0.068 4.413 4.350 -0.008 0.000 0.191 72 E C 2.061 178.700 176.600 0.067 0.000 0.981 72 E CA 0.782 57.219 56.400 0.063 0.000 0.830 72 E CB -0.103 29.619 29.700 0.038 0.000 0.775 72 E HN 0.675 nan 8.360 nan 0.000 0.470 73 R N -0.748 119.799 120.500 0.079 0.000 2.148 73 R HA -0.048 4.288 4.340 -0.008 0.000 0.227 73 R C 1.973 178.298 176.300 0.041 0.000 1.103 73 R CA 1.054 57.190 56.100 0.059 0.000 0.983 73 R CB -0.376 29.971 30.300 0.078 0.000 0.874 73 R HN 0.232 nan 8.270 nan 0.000 0.451 74 F N 1.777 121.681 119.950 -0.076 0.000 2.269 74 F HA -0.130 4.394 4.527 -0.005 0.000 0.301 74 F C 1.938 177.626 175.800 -0.187 0.000 1.082 74 F CA 1.358 59.245 58.000 -0.189 0.000 1.360 74 F CB 0.126 39.007 39.000 -0.199 0.000 1.041 74 F HN -0.186 nan 8.300 nan 0.000 0.512 75 R N 0.018 120.525 120.500 0.011 0.000 2.189 75 R HA -0.099 4.237 4.340 -0.008 0.000 0.218 75 R C 1.356 177.574 176.300 -0.136 0.000 1.074 75 R CA 1.147 57.219 56.100 -0.047 0.000 0.991 75 R CB -0.350 29.968 30.300 0.031 0.000 0.883 75 R HN 0.303 nan 8.270 nan 0.000 0.457 76 D N 0.627 120.944 120.400 -0.137 0.000 2.277 76 D HA -0.020 4.615 4.640 -0.008 0.000 0.208 76 D C 0.469 176.651 176.300 -0.197 0.000 0.962 76 D CA 0.648 54.572 54.000 -0.128 0.000 0.865 76 D CB 0.108 40.860 40.800 -0.081 0.000 0.939 76 D HN 0.131 nan 8.370 nan 0.000 0.510 77 L N 1.621 122.643 121.223 -0.335 0.000 2.418 77 L HA 0.128 4.463 4.340 -0.008 0.000 0.274 77 L C -0.137 176.497 176.870 -0.393 0.000 1.135 77 L CA -0.275 54.318 54.840 -0.412 0.000 0.870 77 L CB 0.884 42.534 42.059 -0.682 0.000 1.154 77 L HN -0.287 nan 8.230 nan 0.000 0.462 78 V N 4.805 124.560 119.914 -0.265 0.000 2.435 78 V HA 0.326 4.441 4.120 -0.008 0.000 0.290 78 V C -2.137 173.815 176.094 -0.237 0.000 1.030 78 V CA -2.142 60.031 62.300 -0.212 0.000 0.881 78 V CB 1.509 33.256 31.823 -0.127 0.000 0.983 78 V HN 0.594 nan 8.190 nan 0.000 0.445 79 P HA 0.084 nan 4.420 nan 0.000 0.267 79 P C -0.584 176.444 177.300 -0.454 0.000 1.209 79 P CA 0.043 62.889 63.100 -0.424 0.000 0.763 79 P CB 0.295 31.730 31.700 -0.441 0.000 0.816 80 N N 2.549 120.941 118.700 -0.513 0.000 2.414 80 N HA 0.108 4.843 4.740 -0.008 0.000 0.256 80 N C -0.668 174.552 175.510 -0.483 0.000 1.029 80 N CA -0.121 52.730 53.050 -0.331 0.000 0.948 80 N CB 0.098 38.514 38.487 -0.118 0.000 1.102 80 N HN 0.273 nan 8.380 nan 0.000 0.496 81 Y N 1.155 121.432 120.300 -0.038 0.000 2.584 81 Y HA 0.252 4.797 4.550 -0.007 0.000 0.254 81 Y C 0.610 176.568 175.900 0.096 0.000 1.177 81 Y CA -0.695 57.406 58.100 0.002 0.000 1.216 81 Y CB -0.280 38.172 38.460 -0.015 0.000 1.172 81 Y HN 0.494 nan 8.280 nan 0.000 0.529 82 N N 3.664 122.508 118.700 0.240 0.000 2.332 82 N HA -0.070 4.666 4.740 -0.008 0.000 0.274 82 N C -1.564 174.076 175.510 0.216 0.000 1.351 82 N CA -0.901 52.271 53.050 0.203 0.000 0.875 82 N CB 0.850 39.443 38.487 0.176 0.000 1.140 82 N HN 0.108 nan 8.380 nan 0.000 0.489 83 P HA -0.100 nan 4.420 nan 0.000 0.223 83 P C 0.097 177.459 177.300 0.104 0.000 1.144 83 P CA 0.842 64.022 63.100 0.135 0.000 0.783 83 P CB 0.405 32.163 31.700 0.096 0.000 0.771 84 D N -0.192 120.263 120.400 0.092 0.000 2.348 84 D HA 0.057 4.692 4.640 -0.008 0.000 0.216 84 D C 0.973 177.293 176.300 0.033 0.000 0.970 84 D CA 0.710 54.747 54.000 0.061 0.000 0.889 84 D CB 0.123 40.958 40.800 0.057 0.000 0.912 84 D HN 0.322 nan 8.370 nan 0.000 0.524 85 I N 0.881 121.469 120.570 0.029 0.000 2.509 85 I HA 0.287 4.452 4.170 -0.008 0.000 0.293 85 I C -0.073 175.943 176.117 -0.170 0.000 1.020 85 I CA -0.865 60.359 61.300 -0.127 0.000 1.088 85 I CB 2.631 40.474 38.000 -0.262 0.000 1.267 85 I HN -0.365 nan 8.210 nan 0.000 0.430 86 I N 5.090 125.516 120.570 -0.240 0.000 2.365 86 I HA 0.261 4.426 4.170 -0.008 0.000 0.291 86 I C -0.965 174.954 176.117 -0.331 0.000 1.004 86 I CA -0.182 61.030 61.300 -0.147 0.000 1.311 86 I CB 0.714 38.673 38.000 -0.067 0.000 1.401 86 I HN 0.336 nan 8.210 nan 0.000 0.491 87 F N 6.045 126.019 119.950 0.040 0.000 2.403 87 F HA 0.317 4.839 4.527 -0.008 0.000 0.355 87 F C 1.244 177.068 175.800 0.039 0.000 1.119 87 F CA -0.670 57.352 58.000 0.037 0.000 1.007 87 F CB 1.440 40.459 39.000 0.032 0.000 1.194 87 F HN 0.453 nan 8.300 nan 0.000 0.443 88 K N 1.732 122.229 120.400 0.161 0.000 2.015 88 K HA -0.294 4.021 4.320 -0.008 0.000 0.216 88 K C 0.278 176.955 176.600 0.129 0.000 1.052 88 K CA 2.254 58.608 56.287 0.111 0.000 0.937 88 K CB -0.205 32.340 32.500 0.074 0.000 0.719 88 K HN 0.750 nan 8.250 nan 0.000 0.446 89 D N 0.292 120.784 120.400 0.154 0.000 2.735 89 D HA -0.141 4.494 4.640 -0.008 0.000 0.235 89 D C 0.628 176.984 176.300 0.094 0.000 1.175 89 D CA 0.954 55.032 54.000 0.130 0.000 0.683 89 D CB -0.587 40.291 40.800 0.130 0.000 1.008 89 D HN 0.593 nan 8.370 nan 0.000 0.416 90 E N 0.333 120.579 120.200 0.076 0.000 2.418 90 E HA -0.166 4.179 4.350 -0.008 0.000 0.197 90 E C 1.039 177.670 176.600 0.052 0.000 1.026 90 E CA 0.928 57.359 56.400 0.052 0.000 0.862 90 E CB -0.036 29.681 29.700 0.028 0.000 0.799 90 E HN 0.594 nan 8.360 nan 0.000 0.518 91 E N 1.120 121.362 120.200 0.071 0.000 2.435 91 E HA 0.031 4.377 4.350 -0.008 0.000 0.195 91 E C 0.046 176.691 176.600 0.076 0.000 1.029 91 E CA 0.182 56.627 56.400 0.074 0.000 0.865 91 E CB -0.078 29.681 29.700 0.099 0.000 0.833 91 E HN 0.209 nan 8.360 nan 0.000 0.510 92 N N -0.028 118.718 118.700 0.077 0.000 2.708 92 N HA -0.212 4.524 4.740 -0.008 0.000 0.249 92 N C 0.447 176.007 175.510 0.082 0.000 1.097 92 N CA 1.234 54.328 53.050 0.073 0.000 0.710 92 N CB -1.644 36.878 38.487 0.058 0.000 1.032 92 N HN 0.393 nan 8.380 nan 0.000 0.551 93 S N -2.516 113.244 115.700 0.101 0.000 2.613 93 S HA 0.418 4.883 4.470 -0.008 0.000 0.235 93 S C 1.357 176.029 174.600 0.120 0.000 1.073 93 S CA 0.964 59.236 58.200 0.120 0.000 0.899 93 S CB 1.131 64.426 63.200 0.158 0.000 0.818 93 S HN 0.980 nan 8.310 nan 0.000 0.484 94 G N 1.124 109.987 108.800 0.107 0.000 2.131 94 G HA2 -0.069 3.886 3.960 -0.008 0.000 0.201 94 G HA3 -0.069 3.886 3.960 -0.008 0.000 0.201 94 G C 0.866 175.809 174.900 0.070 0.000 1.000 94 G CA 0.129 45.256 45.100 0.046 0.000 0.680 94 G HN 1.132 nan 8.290 nan 0.000 0.514 95 A N 0.077 123.018 122.820 0.202 0.000 2.019 95 A HA 0.089 4.404 4.320 -0.008 0.000 0.219 95 A C 2.003 179.759 177.584 0.286 0.000 1.164 95 A CA 2.311 54.581 52.037 0.388 0.000 0.644 95 A CB -0.229 19.033 19.000 0.437 0.000 0.805 95 A HN 0.391 nan 8.150 nan 0.000 0.449 96 D N -0.428 120.068 120.400 0.160 0.000 2.194 96 D HA -0.060 4.575 4.640 -0.008 0.000 0.204 96 D C 2.063 178.354 176.300 -0.014 0.000 0.964 96 D CA 0.825 54.931 54.000 0.177 0.000 0.846 96 D CB -0.348 40.634 40.800 0.303 0.000 0.962 96 D HN 0.448 nan 8.370 nan 0.000 0.490 97 R N 0.016 120.280 120.500 -0.394 0.000 2.189 97 R HA 0.077 4.413 4.340 -0.008 0.000 0.223 97 R C 0.623 176.688 176.300 -0.392 0.000 1.092 97 R CA 0.169 55.796 56.100 -0.787 0.000 0.989 97 R CB -0.049 29.655 30.300 -0.994 0.000 0.876 97 R HN 0.161 nan 8.270 nan 0.000 0.457 98 L N 2.654 123.748 121.223 -0.215 0.000 2.360 98 L HA 0.238 4.573 4.340 -0.008 0.000 0.276 98 L C 0.214 177.035 176.870 -0.081 0.000 1.121 98 L CA 0.199 54.913 54.840 -0.210 0.000 0.845 98 L CB 0.671 42.552 42.059 -0.297 0.000 1.143 98 L HN 0.151 nan 8.230 nan 0.000 0.452 99 M N 1.101 120.626 119.600 -0.124 0.000 2.790 99 M HA 0.389 4.864 4.480 -0.008 0.000 0.272 99 M C -0.417 175.837 176.300 -0.078 0.000 1.168 99 M CA -0.910 54.365 55.300 -0.042 0.000 0.829 99 M CB 1.851 34.462 32.600 0.017 0.000 1.675 99 M HN 0.417 nan 8.290 nan 0.000 0.505 100 T N -2.135 112.395 114.554 -0.040 0.000 2.802 100 T HA 0.158 4.503 4.350 -0.008 0.000 0.305 100 T C 0.755 175.426 174.700 -0.049 0.000 1.053 100 T CA 0.498 62.568 62.100 -0.049 0.000 1.058 100 T CB 1.228 70.082 68.868 -0.022 0.000 0.988 100 T HN 0.918 nan 8.240 nan 0.000 0.539 101 E N 0.419 120.587 120.200 -0.052 0.000 2.051 101 E HA -0.219 4.126 4.350 -0.008 0.000 0.192 101 E C 2.358 178.929 176.600 -0.049 0.000 0.991 101 E CA 1.022 57.392 56.400 -0.049 0.000 0.799 101 E CB -0.091 29.581 29.700 -0.045 0.000 0.748 101 E HN 0.729 nan 8.360 nan 0.000 0.449 102 R N 0.160 120.630 120.500 -0.049 0.000 2.105 102 R HA -0.172 4.163 4.340 -0.008 0.000 0.239 102 R C 2.523 178.765 176.300 -0.096 0.000 1.135 102 R CA 1.545 57.604 56.100 -0.068 0.000 0.967 102 R CB -0.697 29.570 30.300 -0.056 0.000 0.861 102 R HN 0.328 nan 8.270 nan 0.000 0.442 103 C N 1.057 120.323 119.300 -0.057 0.000 2.413 103 C HA -0.101 4.354 4.460 -0.008 0.000 0.277 103 C C 2.372 177.338 174.990 -0.041 0.000 1.228 103 C CA 1.262 60.261 59.018 -0.032 0.000 1.731 103 C CB -0.718 27.048 27.740 0.043 0.000 2.042 103 C HN 0.534 nan 8.230 nan 0.000 0.468 104 K N 0.261 120.650 120.400 -0.019 0.000 2.015 104 K HA -0.212 4.103 4.320 -0.008 0.000 0.220 104 K C 1.972 178.552 176.600 -0.033 0.000 1.055 104 K CA 2.203 58.488 56.287 -0.003 0.000 0.951 104 K CB -0.479 32.013 32.500 -0.013 0.000 0.725 104 K HN 0.603 nan 8.250 nan 0.000 0.449 105 E N 0.408 120.570 120.200 -0.064 0.000 2.108 105 E HA -0.271 4.074 4.350 -0.008 0.000 0.203 105 E C 2.185 178.707 176.600 -0.131 0.000 1.022 105 E CA 1.453 57.804 56.400 -0.080 0.000 0.823 105 E CB -0.216 29.432 29.700 -0.087 0.000 0.744 105 E HN 0.199 nan 8.360 nan 0.000 0.456 106 R N 0.537 120.887 120.500 -0.250 0.000 2.062 106 R HA -0.105 4.231 4.340 -0.008 0.000 0.231 106 R C 2.542 178.668 176.300 -0.290 0.000 1.136 106 R CA 1.214 57.018 56.100 -0.493 0.000 0.948 106 R CB -0.535 29.091 30.300 -1.123 0.000 0.845 106 R HN 0.030 nan 8.270 nan 0.000 0.430 107 V N 1.602 121.474 119.914 -0.070 0.000 2.287 107 V HA -0.298 3.818 4.120 -0.008 0.000 0.248 107 V C 1.779 177.938 176.094 0.109 0.000 1.053 107 V CA 2.115 64.540 62.300 0.208 0.000 1.027 107 V CB -0.784 31.183 31.823 0.239 0.000 0.646 107 V HN 0.368 nan 8.190 nan 0.000 0.447 108 N N 0.786 119.520 118.700 0.057 0.000 2.137 108 N HA -0.175 4.561 4.740 -0.008 0.000 0.190 108 N C 1.838 177.367 175.510 0.031 0.000 1.017 108 N CA 1.835 54.912 53.050 0.046 0.000 0.859 108 N CB -0.543 37.962 38.487 0.030 0.000 1.002 108 N HN 0.565 nan 8.380 nan 0.000 0.428 109 A N 0.854 123.679 122.820 0.008 0.000 1.872 109 A HA -0.040 4.275 4.320 -0.008 0.000 0.214 109 A C 2.222 179.828 177.584 0.036 0.000 1.187 109 A CA 0.880 52.919 52.037 0.003 0.000 0.614 109 A CB -0.685 18.296 19.000 -0.032 0.000 0.826 109 A HN 0.242 nan 8.150 nan 0.000 0.442 110 L N -0.139 121.135 121.223 0.084 0.000 2.131 110 L HA -0.013 4.322 4.340 -0.008 0.000 0.210 110 L C 2.534 179.455 176.870 0.085 0.000 1.092 110 L CA 2.060 56.973 54.840 0.120 0.000 0.759 110 L CB -0.756 41.448 42.059 0.242 0.000 0.903 110 L HN 0.328 nan 8.230 nan 0.000 0.435 111 A N -0.008 122.857 122.820 0.075 0.000 1.908 111 A HA -0.193 4.122 4.320 -0.008 0.000 0.218 111 A C 2.252 179.865 177.584 0.047 0.000 1.181 111 A CA 2.236 54.306 52.037 0.056 0.000 0.627 111 A CB -0.858 18.171 19.000 0.048 0.000 0.818 111 A HN 0.536 nan 8.150 nan 0.000 0.445 112 I N -0.354 120.237 120.570 0.035 0.000 2.163 112 I HA -0.241 3.924 4.170 -0.008 0.000 0.240 112 I C 2.979 179.098 176.117 0.003 0.000 1.081 112 I CA 1.024 62.335 61.300 0.019 0.000 1.353 112 I CB -0.476 37.530 38.000 0.010 0.000 1.054 112 I HN 0.335 nan 8.210 nan 0.000 0.407 113 A N 0.544 123.363 122.820 -0.003 0.000 1.986 113 A HA -0.169 4.147 4.320 -0.008 0.000 0.220 113 A C 2.434 179.972 177.584 -0.076 0.000 1.171 113 A CA 1.893 53.906 52.037 -0.041 0.000 0.640 113 A CB -0.968 18.017 19.000 -0.025 0.000 0.811 113 A HN 0.279 nan 8.150 nan 0.000 0.451 114 V N -0.092 119.827 119.914 0.008 0.000 2.307 114 V HA -0.308 3.807 4.120 -0.008 0.000 0.245 114 V C 2.646 178.788 176.094 0.080 0.000 1.045 114 V CA 2.201 64.555 62.300 0.089 0.000 1.024 114 V CB -0.715 31.241 31.823 0.223 0.000 0.651 114 V HN 0.598 nan 8.190 nan 0.000 0.449 115 M N 0.331 119.969 119.600 0.063 0.000 2.086 115 M HA -0.155 4.320 4.480 -0.008 0.000 0.261 115 M C 2.074 178.374 176.300 0.000 0.000 1.067 115 M CA 1.778 57.113 55.300 0.059 0.000 1.116 115 M CB -0.818 31.810 32.600 0.046 0.000 1.348 115 M HN 0.324 nan 8.290 nan 0.000 0.407 116 N N 0.456 119.130 118.700 -0.044 0.000 2.272 116 N HA -0.150 4.586 4.740 -0.008 0.000 0.185 116 N C 1.439 176.858 175.510 -0.152 0.000 1.014 116 N CA 1.237 54.241 53.050 -0.077 0.000 0.870 116 N CB -0.329 38.112 38.487 -0.076 0.000 0.975 116 N HN 0.287 nan 8.380 nan 0.000 0.433 117 M N -0.618 118.821 119.600 -0.268 0.000 2.094 117 M HA 0.059 4.534 4.480 -0.008 0.000 0.256 117 M C -0.500 175.501 176.300 -0.498 0.000 1.096 117 M CA 1.100 56.055 55.300 -0.574 0.000 1.133 117 M CB 0.047 31.968 32.600 -1.132 0.000 1.284 117 M HN 0.003 nan 8.290 nan 0.000 0.424 118 W N 2.102 123.405 121.300 0.004 0.000 2.278 118 W HA 0.400 5.055 4.660 -0.008 0.000 0.317 118 W C -2.423 174.098 176.519 0.003 0.000 1.030 118 W CA -2.493 54.853 57.345 0.002 0.000 1.334 118 W CB -0.730 28.731 29.460 0.002 0.000 1.215 118 W HN 0.144 nan 8.180 nan 0.000 0.405 119 P HA 0.083 nan 4.420 nan 0.000 0.268 119 P C 1.021 178.385 177.300 0.108 0.000 1.204 119 P CA 1.337 64.499 63.100 0.102 0.000 0.768 119 P CB 0.721 32.462 31.700 0.068 0.000 0.842 120 G N 0.878 109.727 108.800 0.082 0.000 2.205 120 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.261 120 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.261 120 G C 0.072 175.017 174.900 0.074 0.000 0.980 120 G CA 0.113 45.253 45.100 0.066 0.000 0.632 120 G HN 0.535 nan 8.290 nan 0.000 0.533 121 V N 0.457 120.440 119.914 0.115 0.000 2.612 121 V HA 0.838 4.953 4.120 -0.008 0.000 0.301 121 V C 0.538 176.705 176.094 0.122 0.000 1.046 121 V CA -0.650 61.721 62.300 0.119 0.000 0.946 121 V CB 1.705 33.634 31.823 0.178 0.000 1.003 121 V HN 0.418 nan 8.190 nan 0.000 0.459 122 R N 1.714 122.266 120.500 0.086 0.000 2.698 122 R HA 0.541 4.876 4.340 -0.008 0.000 0.275 122 R C -1.297 175.027 176.300 0.041 0.000 1.001 122 R CA -1.025 55.116 56.100 0.067 0.000 0.896 122 R CB 2.075 32.398 30.300 0.038 0.000 1.218 122 R HN 0.586 nan 8.270 nan 0.000 0.462 123 L N 1.868 123.109 121.223 0.030 0.000 2.506 123 L HA 0.184 4.519 4.340 -0.008 0.000 0.281 123 L C -0.239 176.569 176.870 -0.103 0.000 1.228 123 L CA 0.920 55.751 54.840 -0.015 0.000 0.850 123 L CB 0.281 42.330 42.059 -0.016 0.000 1.110 123 L HN 0.580 nan 8.230 nan 0.000 0.496 124 R N 3.354 123.779 120.500 -0.124 0.000 2.575 124 R HA 0.681 5.017 4.340 -0.008 0.000 0.293 124 R C -1.935 174.245 176.300 -0.199 0.000 0.983 124 R CA -0.759 55.237 56.100 -0.173 0.000 0.887 124 R CB 1.621 31.866 30.300 -0.093 0.000 1.184 124 R HN 0.539 nan 8.270 nan 0.000 0.445 125 V N 3.804 123.549 119.914 -0.282 0.000 2.417 125 V HA 0.251 4.367 4.120 -0.008 0.000 0.291 125 V C 0.999 177.077 176.094 -0.027 0.000 1.024 125 V CA -0.329 61.872 62.300 -0.165 0.000 0.861 125 V CB 1.527 33.230 31.823 -0.200 0.000 0.985 125 V HN 1.041 nan 8.190 nan 0.000 0.436 126 T N -0.178 114.377 114.554 0.001 0.000 3.023 126 T HA 0.311 4.657 4.350 -0.008 0.000 0.253 126 T C 0.298 175.042 174.700 0.072 0.000 1.038 126 T CA 0.020 62.133 62.100 0.021 0.000 0.962 126 T CB 0.360 69.205 68.868 -0.039 0.000 1.018 126 T HN 0.494 nan 8.240 nan 0.000 0.521 127 E N 0.025 120.299 120.200 0.123 0.000 2.415 127 E HA 0.478 4.823 4.350 -0.008 0.000 0.302 127 E C -0.157 176.602 176.600 0.265 0.000 0.907 127 E CA -0.347 56.169 56.400 0.195 0.000 0.798 127 E CB 1.652 31.445 29.700 0.156 0.000 1.315 127 E HN 0.311 nan 8.360 nan 0.000 0.396 128 G N 1.706 110.656 108.800 0.250 0.000 3.374 128 G HA2 0.151 4.106 3.960 -0.008 0.000 0.200 128 G HA3 0.151 4.106 3.960 -0.008 0.000 0.200 128 G C -0.685 174.348 174.900 0.221 0.000 1.801 128 G CA -0.416 44.815 45.100 0.219 0.000 0.842 128 G HN 0.418 nan 8.290 nan 0.000 0.688 129 W N 2.215 123.546 121.300 0.051 0.000 2.368 129 W HA 0.502 5.158 4.660 -0.007 0.000 0.316 129 W C -0.621 175.964 176.519 0.109 0.000 1.375 129 W CA -0.428 56.951 57.345 0.057 0.000 1.261 129 W CB 0.647 30.134 29.460 0.044 0.000 1.298 129 W HN 0.311 nan 8.180 nan 0.000 0.539 130 D N 3.624 123.646 120.400 -0.631 0.000 2.198 130 D HA 0.206 4.842 4.640 -0.008 0.000 0.247 130 D C 0.290 176.101 176.300 -0.815 0.000 1.010 130 D CA -0.305 53.370 54.000 -0.541 0.000 0.880 130 D CB 1.494 42.077 40.800 -0.361 0.000 1.209 130 D HN 0.641 nan 8.370 nan 0.000 0.451 131 E N 1.241 121.159 120.200 -0.469 0.000 2.753 131 E HA 0.117 4.462 4.350 -0.008 0.000 0.218 131 E C -0.219 176.358 176.600 -0.038 0.000 0.956 131 E CA -0.347 55.868 56.400 -0.308 0.000 1.244 131 E CB 0.293 29.787 29.700 -0.343 0.000 1.114 131 E HN 0.238 nan 8.360 nan 0.000 0.530 132 D N 1.680 122.112 120.400 0.054 0.000 2.213 132 D HA 0.022 4.657 4.640 -0.008 0.000 0.205 132 D C 1.392 177.788 176.300 0.159 0.000 0.961 132 D CA 1.548 55.622 54.000 0.123 0.000 0.853 132 D CB 0.361 41.278 40.800 0.195 0.000 0.967 132 D HN 0.422 nan 8.370 nan 0.000 0.496 133 G N 1.449 110.395 108.800 0.243 0.000 2.149 133 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.235 133 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.235 133 G C 0.505 175.533 174.900 0.212 0.000 1.018 133 G CA 0.671 45.921 45.100 0.250 0.000 0.728 133 G HN 0.611 nan 8.290 nan 0.000 0.508 134 H N -2.010 117.101 119.070 0.068 0.000 2.539 134 H HA 0.354 4.904 4.556 -0.010 0.000 0.269 134 H C 0.927 176.151 175.328 -0.172 0.000 0.980 134 H CA 0.185 56.180 56.048 -0.088 0.000 1.152 134 H CB 0.184 29.832 29.762 -0.190 0.000 1.407 134 H HN 0.555 nan 8.280 nan 0.000 0.564 135 H N 0.998 119.877 119.070 -0.318 0.000 2.511 135 H HA 0.463 5.014 4.556 -0.010 0.000 0.346 135 H C 0.393 175.735 175.328 0.023 0.000 1.128 135 H CA -0.258 55.605 56.048 -0.308 0.000 1.342 135 H CB 1.263 30.606 29.762 -0.699 0.000 1.470 135 H HN 0.491 nan 8.280 nan 0.000 0.546 136 A N 2.934 125.821 122.820 0.111 0.000 2.492 136 A HA -0.035 4.281 4.320 -0.008 0.000 0.236 136 A C 0.392 178.088 177.584 0.187 0.000 1.078 136 A CA -0.279 51.826 52.037 0.113 0.000 0.773 136 A CB 0.018 19.053 19.000 0.058 0.000 1.023 136 A HN 0.779 nan 8.150 nan 0.000 0.504 137 Q N 0.356 120.225 119.800 0.114 0.000 2.304 137 Q HA 0.108 4.443 4.340 -0.008 0.000 0.301 137 Q C -0.512 175.549 176.000 0.102 0.000 1.063 137 Q CA 0.670 56.528 55.803 0.092 0.000 0.947 137 Q CB 0.155 28.911 28.738 0.030 0.000 1.201 137 Q HN 0.675 nan 8.270 nan 0.000 0.389 138 D N 0.496 120.971 120.400 0.125 0.000 2.870 138 D HA -0.149 4.486 4.640 -0.008 0.000 0.228 138 D C -0.492 175.882 176.300 0.123 0.000 1.147 138 D CA 1.103 55.168 54.000 0.108 0.000 0.757 138 D CB -1.108 39.712 40.800 0.034 0.000 1.091 138 D HN 0.455 nan 8.370 nan 0.000 0.429 139 S N -0.530 115.300 115.700 0.216 0.000 2.564 139 S HA 0.288 4.753 4.470 -0.008 0.000 0.278 139 S C 1.670 176.304 174.600 0.056 0.000 1.333 139 S CA -0.598 57.651 58.200 0.082 0.000 1.048 139 S CB 0.771 63.932 63.200 -0.064 0.000 0.900 139 S HN 0.287 nan 8.310 nan 0.000 0.505 140 L N 4.241 125.485 121.223 0.035 0.000 2.465 140 L HA -0.027 4.308 4.340 -0.008 0.000 0.224 140 L C 2.099 178.921 176.870 -0.081 0.000 1.145 140 L CA 0.565 55.411 54.840 0.010 0.000 0.834 140 L CB -0.509 41.563 42.059 0.023 0.000 0.944 140 L HN 0.806 nan 8.230 nan 0.000 0.451 141 H N -0.881 118.032 119.070 -0.261 0.000 2.421 141 H HA -0.154 4.398 4.556 -0.008 0.000 0.298 141 H C 1.614 176.708 175.328 -0.390 0.000 1.087 141 H CA 1.535 57.311 56.048 -0.452 0.000 1.330 141 H CB 0.082 29.216 29.762 -1.046 0.000 1.388 141 H HN 0.334 nan 8.280 nan 0.000 0.526 142 Y N 1.171 121.436 120.300 -0.059 0.000 2.632 142 Y HA -0.050 4.501 4.550 0.001 0.000 0.301 142 Y C 0.973 176.938 175.900 0.108 0.000 1.172 142 Y CA 0.572 58.611 58.100 -0.101 0.000 1.328 142 Y CB 0.065 38.490 38.460 -0.058 0.000 1.016 142 Y HN 0.417 nan 8.280 nan 0.000 0.529 143 E N -1.935 118.432 120.200 0.278 0.000 3.191 143 E HA 0.323 4.669 4.350 -0.008 0.000 0.192 143 E C 0.940 177.697 176.600 0.263 0.000 0.972 143 E CA 0.044 56.640 56.400 0.326 0.000 1.266 143 E CB 0.252 30.070 29.700 0.197 0.000 1.076 143 E HN 0.162 nan 8.360 nan 0.000 0.462 144 G N 2.198 111.203 108.800 0.341 0.000 2.341 144 G HA2 -0.345 3.611 3.960 -0.008 0.000 0.292 144 G HA3 -0.345 3.611 3.960 -0.008 0.000 0.292 144 G C 0.676 175.616 174.900 0.066 0.000 1.021 144 G CA 0.650 45.870 45.100 0.200 0.000 0.905 144 G HN 0.360 nan 8.290 nan 0.000 0.508 145 R N -0.901 119.608 120.500 0.016 0.000 2.476 145 R HA 0.508 4.844 4.340 -0.008 0.000 0.276 145 R C 0.842 177.102 176.300 -0.066 0.000 0.941 145 R CA 0.691 56.791 56.100 0.001 0.000 1.088 145 R CB 0.897 31.210 30.300 0.021 0.000 1.216 145 R HN 0.620 nan 8.270 nan 0.000 0.533 146 A N 1.126 123.798 122.820 -0.247 0.000 2.435 146 A HA 0.768 5.083 4.320 -0.008 0.000 0.304 146 A C -1.135 176.066 177.584 -0.637 0.000 1.064 146 A CA -0.570 51.150 52.037 -0.529 0.000 0.727 146 A CB 1.484 20.065 19.000 -0.698 0.000 1.284 146 A HN 0.079 nan 8.150 nan 0.000 0.415 147 L N 0.940 121.871 121.223 -0.486 0.000 2.409 147 L HA 0.471 4.806 4.340 -0.008 0.000 0.262 147 L C -1.473 175.384 176.870 -0.022 0.000 0.992 147 L CA -0.982 53.759 54.840 -0.164 0.000 0.817 147 L CB 2.534 44.530 42.059 -0.105 0.000 1.350 147 L HN 0.554 nan 8.230 nan 0.000 0.411 148 D N 3.368 123.859 120.400 0.153 0.000 2.427 148 D HA 0.483 5.118 4.640 -0.008 0.000 0.226 148 D C -0.425 175.866 176.300 -0.015 0.000 1.076 148 D CA -0.032 54.037 54.000 0.116 0.000 0.849 148 D CB 1.553 42.336 40.800 -0.030 0.000 1.052 148 D HN 0.386 nan 8.370 nan 0.000 0.515 149 I N -0.582 119.940 120.570 -0.079 0.000 2.562 149 I HA 0.755 4.921 4.170 -0.008 0.000 0.301 149 I C 0.165 176.125 176.117 -0.262 0.000 1.003 149 I CA -0.579 60.624 61.300 -0.160 0.000 1.127 149 I CB 2.222 40.108 38.000 -0.189 0.000 1.304 149 I HN 0.191 nan 8.210 nan 0.000 0.446 150 T N 0.517 114.926 114.554 -0.242 0.000 2.696 150 T HA 0.588 4.933 4.350 -0.008 0.000 0.291 150 T C -0.106 174.548 174.700 -0.077 0.000 1.095 150 T CA -0.346 61.556 62.100 -0.330 0.000 1.026 150 T CB 1.423 70.148 68.868 -0.238 0.000 1.390 150 T HN 0.871 nan 8.240 nan 0.000 0.513 151 T N -0.408 114.210 114.554 0.107 0.000 2.909 151 T HA 0.419 4.765 4.350 -0.008 0.000 0.286 151 T C 1.599 176.307 174.700 0.013 0.000 1.002 151 T CA -0.068 62.052 62.100 0.033 0.000 1.074 151 T CB 1.100 69.910 68.868 -0.096 0.000 0.984 151 T HN 0.987 nan 8.240 nan 0.000 0.495 152 S N 0.818 116.514 115.700 -0.007 0.000 2.440 152 S HA -0.174 4.291 4.470 -0.008 0.000 0.238 152 S C 1.193 175.785 174.600 -0.014 0.000 1.010 152 S CA 1.094 59.289 58.200 -0.008 0.000 0.972 152 S CB -0.662 62.539 63.200 0.002 0.000 0.774 152 S HN 0.930 nan 8.310 nan 0.000 0.501 153 D N -0.048 120.328 120.400 -0.039 0.000 2.349 153 D HA 0.128 4.763 4.640 -0.008 0.000 0.214 153 D C 0.565 176.829 176.300 -0.059 0.000 1.063 153 D CA -0.289 53.677 54.000 -0.057 0.000 0.847 153 D CB -0.467 40.277 40.800 -0.094 0.000 0.933 153 D HN 0.145 nan 8.370 nan 0.000 0.513 154 R N -0.085 120.407 120.500 -0.015 0.000 3.741 154 R HA -0.197 4.138 4.340 -0.008 0.000 0.292 154 R C -0.677 175.553 176.300 -0.116 0.000 1.176 154 R CA 0.850 56.969 56.100 0.031 0.000 0.794 154 R CB -2.624 27.692 30.300 0.028 0.000 1.213 154 R HN 0.281 nan 8.270 nan 0.000 0.494 155 D N -0.265 119.987 120.400 -0.247 0.000 2.348 155 D HA 0.101 4.737 4.640 -0.008 0.000 0.259 155 D C 1.130 176.978 176.300 -0.754 0.000 1.296 155 D CA -0.101 53.665 54.000 -0.390 0.000 0.931 155 D CB 0.649 41.222 40.800 -0.379 0.000 1.067 155 D HN 0.123 nan 8.370 nan 0.000 0.503 156 R N 2.707 122.811 120.500 -0.661 0.000 2.127 156 R HA -0.104 4.231 4.340 -0.008 0.000 0.238 156 R C 1.187 177.090 176.300 -0.661 0.000 1.134 156 R CA 1.029 56.632 56.100 -0.828 0.000 0.975 156 R CB 0.012 30.118 30.300 -0.324 0.000 0.865 156 R HN 0.384 nan 8.270 nan 0.000 0.447 157 N N 0.067 118.510 118.700 -0.429 0.000 2.512 157 N HA -0.077 4.658 4.740 -0.008 0.000 0.183 157 N C 0.591 175.960 175.510 -0.235 0.000 1.073 157 N CA 0.930 53.831 53.050 -0.249 0.000 0.911 157 N CB 0.204 38.586 38.487 -0.175 0.000 0.964 157 N HN 0.242 nan 8.380 nan 0.000 0.447 158 K N -0.801 119.347 120.400 -0.419 0.000 2.367 158 K HA 0.099 4.415 4.320 -0.008 0.000 0.194 158 K C 0.647 177.203 176.600 -0.074 0.000 1.027 158 K CA -0.018 56.059 56.287 -0.351 0.000 1.075 158 K CB 0.283 32.284 32.500 -0.831 0.000 0.845 158 K HN 0.106 nan 8.250 nan 0.000 0.529 159 Y N 0.590 120.804 120.300 -0.143 0.000 2.263 159 Y HA -0.029 4.516 4.550 -0.007 0.000 0.292 159 Y C 2.476 178.226 175.900 -0.250 0.000 1.130 159 Y CA 0.726 58.685 58.100 -0.236 0.000 1.179 159 Y CB -1.158 37.098 38.460 -0.340 0.000 0.998 159 Y HN 0.085 nan 8.280 nan 0.000 0.532 160 G N 0.031 108.903 108.800 0.120 0.000 2.418 160 G HA2 -0.209 3.746 3.960 -0.008 0.000 0.217 160 G HA3 -0.209 3.746 3.960 -0.008 0.000 0.217 160 G C 1.758 176.736 174.900 0.129 0.000 1.158 160 G CA 0.964 46.169 45.100 0.176 0.000 0.771 160 G HN 0.376 nan 8.290 nan 0.000 0.545 161 L N -0.405 120.929 121.223 0.185 0.000 2.109 161 L HA 0.069 4.404 4.340 -0.008 0.000 0.207 161 L C 2.628 179.653 176.870 0.259 0.000 1.086 161 L CA 0.178 55.160 54.840 0.236 0.000 0.760 161 L CB -0.370 41.924 42.059 0.392 0.000 0.910 161 L HN 0.204 nan 8.230 nan 0.000 0.437 162 L N 0.428 121.836 121.223 0.309 0.000 2.012 162 L HA -0.188 4.148 4.340 -0.008 0.000 0.210 162 L C 2.676 179.586 176.870 0.065 0.000 1.073 162 L CA 2.103 57.094 54.840 0.251 0.000 0.748 162 L CB -0.762 41.395 42.059 0.163 0.000 0.891 162 L HN 0.162 nan 8.230 nan 0.000 0.431 163 A N -0.438 122.365 122.820 -0.030 0.000 1.883 163 A HA -0.293 4.023 4.320 -0.008 0.000 0.217 163 A C 2.446 180.020 177.584 -0.016 0.000 1.186 163 A CA 2.029 54.015 52.037 -0.086 0.000 0.624 163 A CB -0.691 18.227 19.000 -0.137 0.000 0.822 163 A HN 0.491 nan 8.150 nan 0.000 0.444 164 R N 0.118 120.634 120.500 0.026 0.000 2.096 164 R HA 0.002 4.337 4.340 -0.008 0.000 0.235 164 R C 1.830 178.151 176.300 0.036 0.000 1.127 164 R CA 1.576 57.696 56.100 0.033 0.000 0.968 164 R CB -0.910 29.415 30.300 0.041 0.000 0.861 164 R HN 0.529 nan 8.270 nan 0.000 0.440 165 L N -0.221 121.028 121.223 0.044 0.000 2.191 165 L HA -0.066 4.269 4.340 -0.008 0.000 0.212 165 L C 2.340 179.257 176.870 0.077 0.000 1.103 165 L CA 1.212 56.076 54.840 0.039 0.000 0.769 165 L CB -0.568 41.511 42.059 0.034 0.000 0.908 165 L HN 0.316 nan 8.230 nan 0.000 0.438 166 A N -0.589 122.279 122.820 0.080 0.000 2.014 166 A HA -0.078 4.237 4.320 -0.008 0.000 0.218 166 A C 2.295 180.013 177.584 0.224 0.000 1.163 166 A CA 1.159 53.291 52.037 0.158 0.000 0.652 166 A CB -0.442 18.528 19.000 -0.050 0.000 0.808 166 A HN 0.191 nan 8.150 nan 0.000 0.449 167 V N 0.388 120.370 119.914 0.113 0.000 2.283 167 V HA -0.155 3.960 4.120 -0.008 0.000 0.243 167 V C 2.375 178.520 176.094 0.085 0.000 1.039 167 V CA 1.905 64.266 62.300 0.102 0.000 1.016 167 V CB -0.669 31.188 31.823 0.056 0.000 0.650 167 V HN 0.512 nan 8.190 nan 0.000 0.449 168 E N 0.696 120.931 120.200 0.059 0.000 2.265 168 E HA -0.144 4.202 4.350 -0.008 0.000 0.196 168 E C 2.191 178.811 176.600 0.034 0.000 0.996 168 E CA 1.298 57.718 56.400 0.034 0.000 0.832 168 E CB -0.515 29.194 29.700 0.015 0.000 0.756 168 E HN 0.587 nan 8.360 nan 0.000 0.491 169 A N 0.140 123.001 122.820 0.070 0.000 2.014 169 A HA 0.162 4.478 4.320 -0.008 0.000 0.218 169 A C 1.931 179.498 177.584 -0.030 0.000 1.163 169 A CA 1.737 53.805 52.037 0.051 0.000 0.652 169 A CB -0.123 18.971 19.000 0.157 0.000 0.808 169 A HN 0.354 nan 8.150 nan 0.000 0.449 170 G N -2.978 105.827 108.800 0.007 0.000 2.260 170 G HA2 -0.132 3.823 3.960 -0.008 0.000 0.179 170 G HA3 -0.132 3.823 3.960 -0.008 0.000 0.179 170 G C 0.029 174.900 174.900 -0.047 0.000 1.002 170 G CA -0.254 44.816 45.100 -0.050 0.000 0.677 170 G HN 0.248 nan 8.290 nan 0.000 0.486 171 F N 2.603 122.565 119.950 0.020 0.000 2.612 171 F HA 0.195 4.717 4.527 -0.008 0.000 0.389 171 F C 1.537 177.381 175.800 0.072 0.000 1.055 171 F CA 0.744 58.764 58.000 0.034 0.000 1.232 171 F CB 0.637 39.647 39.000 0.016 0.000 1.044 171 F HN 0.028 nan 8.300 nan 0.000 0.560 172 D N 1.937 122.497 120.400 0.266 0.000 2.348 172 D HA -0.136 4.500 4.640 -0.008 0.000 0.216 172 D C -0.252 176.271 176.300 0.373 0.000 0.970 172 D CA 1.110 55.252 54.000 0.237 0.000 0.889 172 D CB 0.095 40.997 40.800 0.169 0.000 0.912 172 D HN 0.506 nan 8.370 nan 0.000 0.524 173 W N 0.649 122.047 121.300 0.163 0.000 3.544 173 W HA 0.302 4.958 4.660 -0.007 0.000 0.326 173 W C -1.750 174.854 176.519 0.143 0.000 1.137 173 W CA -0.602 56.834 57.345 0.151 0.000 1.252 173 W CB 0.896 30.433 29.460 0.127 0.000 1.302 173 W HN -0.468 nan 8.180 nan 0.000 0.467 174 V N 6.320 126.069 119.914 -0.274 0.000 2.604 174 V HA 0.549 4.665 4.120 -0.008 0.000 0.305 174 V C -1.545 174.273 176.094 -0.461 0.000 1.043 174 V CA -0.933 61.193 62.300 -0.291 0.000 0.888 174 V CB 1.810 33.548 31.823 -0.141 0.000 0.995 174 V HN 0.298 nan 8.190 nan 0.000 0.429 175 Y N 4.154 124.170 120.300 -0.473 0.000 2.358 175 Y HA 0.391 4.935 4.550 -0.009 0.000 0.324 175 Y C -1.022 174.820 175.900 -0.097 0.000 1.123 175 Y CA -1.696 56.170 58.100 -0.390 0.000 1.067 175 Y CB 1.245 39.263 38.460 -0.737 0.000 1.230 175 Y HN 0.667 nan 8.280 nan 0.000 0.429 176 Y N 6.182 126.292 120.300 -0.316 0.000 2.937 176 Y HA 0.123 4.668 4.550 -0.008 0.000 0.364 176 Y C 1.532 176.976 175.900 -0.760 0.000 1.164 176 Y CA 0.645 58.525 58.100 -0.365 0.000 2.025 176 Y CB -0.495 37.901 38.460 -0.108 0.000 2.155 176 Y HN 0.903 nan 8.280 nan 0.000 0.409 177 E N 0.843 120.515 120.200 -0.880 0.000 2.021 177 E HA -0.178 4.168 4.350 -0.008 0.000 0.200 177 E C 0.342 176.700 176.600 -0.403 0.000 1.015 177 E CA 1.391 57.179 56.400 -1.020 0.000 0.824 177 E CB 0.033 29.403 29.700 -0.549 0.000 0.762 177 E HN 0.403 nan 8.360 nan 0.000 0.454 178 S N -1.957 113.534 115.700 -0.347 0.000 2.566 178 S HA 0.364 4.830 4.470 -0.008 0.000 0.298 178 S C 0.127 174.879 174.600 0.253 0.000 1.083 178 S CA -0.748 57.464 58.200 0.019 0.000 0.978 178 S CB 1.414 64.564 63.200 -0.084 0.000 1.073 178 S HN 0.219 nan 8.310 nan 0.000 0.491 179 R N 1.509 122.112 120.500 0.171 0.000 2.357 179 R HA 0.110 4.445 4.340 -0.008 0.000 0.202 179 R C 0.507 176.968 176.300 0.268 0.000 1.047 179 R CA 0.774 56.939 56.100 0.108 0.000 1.034 179 R CB -0.125 30.004 30.300 -0.284 0.000 0.875 179 R HN 0.478 nan 8.270 nan 0.000 0.473 180 N N -0.134 118.684 118.700 0.198 0.000 2.197 180 N HA -0.001 4.735 4.740 -0.008 0.000 0.201 180 N C -0.354 175.215 175.510 0.099 0.000 1.148 180 N CA 0.311 53.496 53.050 0.225 0.000 0.883 180 N CB 0.570 39.169 38.487 0.186 0.000 1.012 180 N HN 0.382 nan 8.380 nan 0.000 0.507 181 H N -2.608 116.383 119.070 -0.132 0.000 3.024 181 H HA 0.311 4.863 4.556 -0.007 0.000 0.324 181 H C -1.745 173.405 175.328 -0.295 0.000 1.347 181 H CA -0.621 55.224 56.048 -0.338 0.000 1.182 181 H CB 0.574 30.238 29.762 -0.163 0.000 1.889 181 H HN -0.342 nan 8.280 nan 0.000 0.528 182 V N 1.651 121.355 119.914 -0.349 0.000 2.630 182 V HA 0.208 4.323 4.120 -0.008 0.000 0.305 182 V C -0.254 175.816 176.094 -0.038 0.000 1.046 182 V CA -0.603 61.499 62.300 -0.330 0.000 0.934 182 V CB 1.293 32.872 31.823 -0.406 0.000 1.003 182 V HN 0.880 nan 8.190 nan 0.000 0.451 183 H N 3.197 122.195 119.070 -0.119 0.000 2.504 183 H HA 0.674 5.226 4.556 -0.008 0.000 0.322 183 H C -0.724 174.572 175.328 -0.053 0.000 1.055 183 H CA -0.485 55.596 56.048 0.054 0.000 1.231 183 H CB 1.462 31.372 29.762 0.247 0.000 1.417 183 H HN 0.551 nan 8.280 nan 0.000 0.472 184 V N 3.185 122.735 119.914 -0.608 0.000 2.604 184 V HA 0.821 4.936 4.120 -0.008 0.000 0.305 184 V C -0.425 175.372 176.094 -0.495 0.000 1.043 184 V CA -0.422 61.495 62.300 -0.639 0.000 0.888 184 V CB 1.328 32.385 31.823 -1.278 0.000 0.995 184 V HN 0.908 nan 8.190 nan 0.000 0.429 185 S N 2.769 118.456 115.700 -0.022 0.000 2.618 185 S HA 0.968 5.434 4.470 -0.008 0.000 0.277 185 S C -0.557 174.241 174.600 0.330 0.000 1.138 185 S CA -0.209 58.076 58.200 0.141 0.000 0.844 185 S CB 1.685 64.988 63.200 0.171 0.000 1.127 185 S HN 2.259 nan 8.310 nan 0.000 0.474 186 V N -1.678 118.358 119.914 0.204 0.000 3.102 186 V HA 0.697 4.812 4.120 -0.008 0.000 0.312 186 V C -0.522 175.616 176.094 0.074 0.000 1.135 186 V CA -1.319 61.063 62.300 0.137 0.000 1.022 186 V CB 1.140 32.998 31.823 0.058 0.000 1.056 186 V HN 1.020 nan 8.190 nan 0.000 0.436 187 K N 1.215 121.644 120.400 0.047 0.000 2.187 187 K HA 0.612 4.927 4.320 -0.008 0.000 0.247 187 K C 0.553 177.162 176.600 0.014 0.000 1.019 187 K CA 0.315 56.618 56.287 0.026 0.000 0.893 187 K CB 0.656 33.166 32.500 0.017 0.000 1.025 187 K HN 1.097 nan 8.250 nan 0.000 0.500 188 A N 1.362 124.188 122.820 0.009 0.000 2.310 188 A HA 0.089 4.404 4.320 -0.008 0.000 0.260 188 A C -0.256 177.328 177.584 -0.000 0.000 1.112 188 A CA -0.063 51.978 52.037 0.007 0.000 0.804 188 A CB 0.209 19.213 19.000 0.007 0.000 1.081 188 A HN 0.677 nan 8.150 nan 0.000 0.499 189 D N 0.000 120.398 120.400 -0.003 0.000 6.856 189 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 189 D CA 0.000 53.994 54.000 -0.009 0.000 0.868 189 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 189 D HN 0.000 nan 8.370 nan 0.000 0.683