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 1nb3_1_D DATA FIRST_RESID 1 DATA SEQUENCE YPPSMDWRKG NFVSPVKNQG ScGSCWTFST TGALESAVAI ATGKMLSLAE DATA SEQUENCE QQLVDcAFNN HGcQGGLPSQ AFEYIRYKGI MGEDTYPYKG QDDHcKFQPX DATA SEQUENCE XKAIAFVKDV ANITMNDEEA MVEAVLYNPV SFAFEVXTND FLMYRKGIYS DATA SEQUENCE STScDKVNHA VLAVGYGIPY WIVKNSWGPQ WGMNGYFLIE RGXXKXXNMc DATA SEQUENCE GLAACASYPI PV 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 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.927 175.900 0.044 0.000 1.272 1 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 1 Y CB 0.000 38.423 38.460 -0.062 0.000 1.050 2 P HA 0.038 nan 4.420 nan 0.000 0.263 2 P C -1.709 175.688 177.300 0.160 0.000 1.175 2 P CA -0.662 62.486 63.100 0.081 0.000 0.761 2 P CB 1.074 32.762 31.700 -0.021 0.000 0.794 3 P HA -0.111 nan 4.420 nan 0.000 0.231 3 P C -0.240 177.066 177.300 0.009 0.000 1.154 3 P CA 0.928 64.076 63.100 0.079 0.000 0.762 3 P CB 0.363 32.053 31.700 -0.017 0.000 0.790 4 S N -0.914 114.641 115.700 -0.241 0.000 2.537 4 S HA 0.649 5.117 4.470 -0.002 0.000 0.270 4 S C -0.989 173.053 174.600 -0.929 0.000 1.142 4 S CA -0.537 57.269 58.200 -0.656 0.000 0.870 4 S CB 1.699 64.685 63.200 -0.357 0.000 1.112 4 S HN -0.076 nan 8.310 nan 0.000 0.466 5 M N 2.734 121.616 119.600 -1.195 0.000 2.413 5 M HA 0.593 5.072 4.480 -0.002 0.000 0.287 5 M C -2.516 173.474 176.300 -0.516 0.000 1.186 5 M CA -0.897 53.904 55.300 -0.832 0.000 0.927 5 M CB 1.969 34.073 32.600 -0.826 0.000 1.715 5 M HN 0.650 nan 8.290 nan 0.000 0.478 6 D N 2.631 122.796 120.400 -0.391 0.000 2.470 6 D HA 0.235 4.873 4.640 -0.002 0.000 0.233 6 D C -0.483 175.748 176.300 -0.115 0.000 1.372 6 D CA -0.001 53.900 54.000 -0.166 0.000 0.994 6 D CB 0.714 41.441 40.800 -0.122 0.000 1.377 6 D HN 0.778 nan 8.370 nan 0.000 0.586 7 W N 2.547 123.880 121.300 0.054 0.000 2.678 7 W HA 0.065 4.724 4.660 -0.001 0.000 0.256 7 W C 2.171 178.793 176.519 0.172 0.000 1.280 7 W CA 0.016 57.441 57.345 0.135 0.000 1.345 7 W CB 0.474 30.016 29.460 0.136 0.000 1.118 7 W HN 0.266 nan 8.180 nan 0.000 0.629 8 R N 0.380 121.049 120.500 0.283 0.000 2.062 8 R HA -0.008 4.331 4.340 -0.002 0.000 0.226 8 R C 1.223 177.562 176.300 0.065 0.000 1.125 8 R CA 0.711 56.905 56.100 0.157 0.000 0.966 8 R CB -0.450 29.893 30.300 0.071 0.000 0.861 8 R HN -0.021 nan 8.270 nan 0.000 0.433 9 K N 1.841 122.257 120.400 0.026 0.000 3.322 9 K HA 0.078 4.397 4.320 -0.002 0.000 0.291 9 K C 0.363 176.951 176.600 -0.021 0.000 1.131 9 K CA -0.198 56.075 56.287 -0.023 0.000 1.185 9 K CB 0.341 32.807 32.500 -0.056 0.000 1.338 9 K HN 0.202 nan 8.250 nan 0.000 0.380 10 G N 0.878 109.666 108.800 -0.020 0.000 2.532 10 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.291 10 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.291 10 G C -0.125 174.443 174.900 -0.552 0.000 1.349 10 G CA -0.612 44.238 45.100 -0.417 0.000 1.038 10 G HN 0.268 nan 8.290 nan 0.000 0.518 11 N N -0.154 118.135 118.700 -0.685 0.000 2.892 11 N HA 0.122 4.861 4.740 -0.002 0.000 0.300 11 N C -0.229 175.031 175.510 -0.416 0.000 1.211 11 N CA -0.056 52.763 53.050 -0.386 0.000 1.158 11 N CB -0.765 37.575 38.487 -0.244 0.000 1.455 11 N HN 0.400 nan 8.380 nan 0.000 0.524 12 F N 0.181 120.197 119.950 0.110 0.000 2.746 12 F HA 0.238 4.764 4.527 -0.002 0.000 0.320 12 F C -0.025 175.822 175.800 0.080 0.000 1.097 12 F CA -0.550 57.509 58.000 0.098 0.000 1.195 12 F CB 1.013 40.122 39.000 0.181 0.000 1.056 12 F HN 0.021 nan 8.300 nan 0.000 0.562 13 V N 1.060 121.118 119.914 0.241 0.000 2.419 13 V HA 0.209 4.328 4.120 -0.002 0.000 0.287 13 V C 0.135 176.329 176.094 0.165 0.000 1.017 13 V CA -1.284 61.141 62.300 0.209 0.000 0.844 13 V CB 1.121 33.105 31.823 0.269 0.000 1.011 13 V HN 0.209 nan 8.190 nan 0.000 0.429 14 S N 6.105 121.885 115.700 0.132 0.000 2.572 14 S HA 0.296 4.765 4.470 -0.002 0.000 0.267 14 S C -1.801 172.873 174.600 0.124 0.000 1.361 14 S CA -0.598 57.666 58.200 0.106 0.000 1.009 14 S CB 0.212 63.461 63.200 0.082 0.000 0.888 14 S HN 0.672 nan 8.310 nan 0.000 0.553 15 P HA 0.067 nan 4.420 nan 0.000 0.267 15 P C -0.297 177.061 177.300 0.097 0.000 1.200 15 P CA -0.369 62.799 63.100 0.112 0.000 0.772 15 P CB 0.255 32.006 31.700 0.085 0.000 0.855 16 V N 3.722 123.700 119.914 0.107 0.000 2.673 16 V HA -0.032 4.086 4.120 -0.002 0.000 0.303 16 V C 1.152 177.254 176.094 0.014 0.000 1.046 16 V CA 0.721 63.044 62.300 0.038 0.000 1.126 16 V CB -0.529 31.332 31.823 0.063 0.000 0.934 16 V HN 0.584 nan 8.190 nan 0.000 0.487 17 K N 3.290 123.658 120.400 -0.054 0.000 2.303 17 K HA 0.501 4.820 4.320 -0.002 0.000 0.233 17 K C -0.474 175.980 176.600 -0.242 0.000 1.046 17 K CA -1.059 55.173 56.287 -0.092 0.000 0.895 17 K CB 0.908 33.396 32.500 -0.021 0.000 1.220 17 K HN 0.512 nan 8.250 nan 0.000 0.470 18 N N 1.614 120.141 118.700 -0.289 0.000 2.342 18 N HA 0.028 4.767 4.740 -0.002 0.000 0.293 18 N C -0.075 175.102 175.510 -0.555 0.000 1.026 18 N CA -0.242 52.630 53.050 -0.296 0.000 0.857 18 N CB 1.732 40.167 38.487 -0.085 0.000 1.256 18 N HN 0.698 nan 8.380 nan 0.000 0.484 19 Q N 2.570 122.028 119.800 -0.571 0.000 2.432 19 Q HA 0.197 4.536 4.340 -0.002 0.000 0.205 19 Q C 0.821 176.889 176.000 0.113 0.000 0.945 19 Q CA 0.473 56.013 55.803 -0.438 0.000 0.924 19 Q CB 0.022 28.626 28.738 -0.223 0.000 1.016 19 Q HN 0.732 nan 8.270 nan 0.000 0.503 20 G N 1.607 110.419 108.800 0.020 0.000 2.601 20 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.252 20 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.252 20 G C 0.383 175.273 174.900 -0.018 0.000 1.294 20 G CA 0.493 45.623 45.100 0.048 0.000 0.912 20 G HN 0.733 nan 8.290 nan 0.000 0.574 21 S N -1.424 114.267 115.700 -0.015 0.000 2.631 21 S HA 0.330 4.798 4.470 -0.002 0.000 0.217 21 S C 1.194 175.792 174.600 -0.005 0.000 0.958 21 S CA 1.008 59.178 58.200 -0.051 0.000 0.920 21 S CB -0.519 62.647 63.200 -0.058 0.000 0.776 21 S HN 1.807 nan 8.310 nan 0.000 0.517 22 c N 2.070 120.708 118.600 0.064 0.000 2.466 22 c HA 0.770 5.338 4.570 -0.002 0.000 0.379 22 c C 1.503 175.679 174.090 0.143 0.000 1.251 22 c CA -0.357 56.031 56.329 0.099 0.000 2.263 22 c CB -0.098 42.487 42.510 0.126 0.000 2.511 22 c HN 0.556 nan 8.230 nan 0.000 0.573 23 G N 3.506 112.392 108.800 0.144 0.000 3.455 23 G HA2 0.232 4.191 3.960 -0.002 0.000 0.250 23 G HA3 0.232 4.191 3.960 -0.002 0.000 0.250 23 G C 0.779 175.861 174.900 0.303 0.000 1.071 23 G CA 0.411 45.621 45.100 0.183 0.000 1.812 23 G HN 1.141 nan 8.290 nan 0.000 0.643 24 S N -1.182 114.697 115.700 0.299 0.000 2.583 24 S HA -0.011 4.457 4.470 -0.002 0.000 0.239 24 S C 2.073 176.806 174.600 0.222 0.000 0.966 24 S CA 0.092 58.424 58.200 0.220 0.000 0.973 24 S CB -0.859 62.447 63.200 0.177 0.000 0.794 24 S HN 0.663 nan 8.310 nan 0.000 0.463 25 C N -0.137 119.347 119.300 0.306 0.000 2.432 25 C HA -0.045 4.414 4.460 -0.002 0.000 0.277 25 C C 2.403 177.455 174.990 0.102 0.000 1.249 25 C CA 0.633 59.811 59.018 0.266 0.000 1.725 25 C CB -2.145 25.790 27.740 0.325 0.000 2.028 25 C HN 0.903 nan 8.230 nan 0.000 0.477 26 W N 3.565 124.871 121.300 0.011 0.000 2.290 26 W HA -0.248 4.411 4.660 -0.002 0.000 0.311 26 W C 2.376 178.819 176.519 -0.126 0.000 1.238 26 W CA 3.366 60.660 57.345 -0.085 0.000 1.255 26 W CB -1.179 28.229 29.460 -0.087 0.000 1.145 26 W HN 0.518 nan 8.180 nan 0.000 0.506 27 T N -2.395 111.462 114.554 -1.162 0.000 2.985 27 T HA -0.103 4.246 4.350 -0.002 0.000 0.266 27 T C 1.678 175.956 174.700 -0.703 0.000 1.076 27 T CA 1.169 62.510 62.100 -1.265 0.000 1.135 27 T CB -0.985 67.005 68.868 -1.464 0.000 0.890 27 T HN 0.203 nan 8.240 nan 0.000 0.480 28 F N 1.287 120.985 119.950 -0.421 0.000 2.558 28 F HA 0.241 4.767 4.527 -0.002 0.000 0.298 28 F C 2.933 178.604 175.800 -0.215 0.000 1.119 28 F CA 0.594 58.420 58.000 -0.289 0.000 1.451 28 F CB -0.116 38.741 39.000 -0.238 0.000 1.091 28 F HN 0.241 nan 8.300 nan 0.000 0.563 29 S N -0.988 114.665 115.700 -0.078 0.000 2.425 29 S HA -0.094 4.375 4.470 -0.002 0.000 0.225 29 S C 2.112 176.700 174.600 -0.020 0.000 1.024 29 S CA 1.508 59.671 58.200 -0.060 0.000 0.951 29 S CB -0.237 62.905 63.200 -0.096 0.000 0.796 29 S HN 0.272 nan 8.310 nan 0.000 0.498 30 T N 1.700 116.173 114.554 -0.136 0.000 2.698 30 T HA -0.079 4.270 4.350 -0.002 0.000 0.260 30 T C 2.176 176.924 174.700 0.079 0.000 1.044 30 T CA 1.921 63.987 62.100 -0.057 0.000 1.149 30 T CB -0.952 67.711 68.868 -0.342 0.000 0.864 30 T HN 0.753 nan 8.240 nan 0.000 0.419 31 T N 0.631 115.132 114.554 -0.089 0.000 2.699 31 T HA -0.106 4.243 4.350 -0.002 0.000 0.268 31 T C 2.194 176.894 174.700 -0.000 0.000 1.036 31 T CA 1.544 63.599 62.100 -0.074 0.000 1.147 31 T CB -1.213 67.548 68.868 -0.179 0.000 0.862 31 T HN 0.399 nan 8.240 nan 0.000 0.446 32 G N 1.655 110.467 108.800 0.019 0.000 2.453 32 G HA2 0.032 3.990 3.960 -0.002 0.000 0.215 32 G HA3 0.032 3.990 3.960 -0.002 0.000 0.215 32 G C 1.989 176.920 174.900 0.051 0.000 1.201 32 G CA 1.183 46.310 45.100 0.044 0.000 0.784 32 G HN 0.749 nan 8.290 nan 0.000 0.545 33 A N 0.344 123.224 122.820 0.100 0.000 1.892 33 A HA -0.058 4.261 4.320 -0.002 0.000 0.218 33 A C 2.403 179.982 177.584 -0.008 0.000 1.188 33 A CA 1.964 54.047 52.037 0.076 0.000 0.631 33 A CB -0.597 18.541 19.000 0.229 0.000 0.822 33 A HN 0.460 nan 8.150 nan 0.000 0.447 34 L N 0.849 122.096 121.223 0.040 0.000 2.093 34 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 34 L C 2.554 179.405 176.870 -0.033 0.000 1.085 34 L CA 2.647 57.471 54.840 -0.027 0.000 0.755 34 L CB -0.766 41.299 42.059 0.010 0.000 0.904 34 L HN 0.702 nan 8.230 nan 0.000 0.435 35 E N -1.855 118.341 120.200 -0.008 0.000 2.072 35 E HA -0.162 4.187 4.350 -0.002 0.000 0.191 35 E C 1.987 178.592 176.600 0.008 0.000 0.985 35 E CA 1.412 57.815 56.400 0.004 0.000 0.801 35 E CB -0.540 29.171 29.700 0.019 0.000 0.750 35 E HN 0.428 nan 8.360 nan 0.000 0.452 36 S N 1.637 117.327 115.700 -0.016 0.000 2.343 36 S HA -0.141 4.328 4.470 -0.002 0.000 0.219 36 S C 2.255 176.764 174.600 -0.152 0.000 1.033 36 S CA 1.203 59.376 58.200 -0.046 0.000 1.014 36 S CB -0.532 62.590 63.200 -0.130 0.000 0.915 36 S HN 0.532 nan 8.310 nan 0.000 0.435 37 A N 1.528 124.230 122.820 -0.197 0.000 1.882 37 A HA -0.206 4.113 4.320 -0.002 0.000 0.220 37 A C 2.322 179.823 177.584 -0.138 0.000 1.253 37 A CA 2.420 54.330 52.037 -0.212 0.000 0.664 37 A CB -1.412 17.492 19.000 -0.160 0.000 0.838 37 A HN 0.379 nan 8.150 nan 0.000 0.460 38 V N -0.438 119.440 119.914 -0.060 0.000 2.568 38 V HA -0.203 3.916 4.120 -0.002 0.000 0.253 38 V C 2.838 178.952 176.094 0.034 0.000 1.072 38 V CA 1.943 64.241 62.300 -0.004 0.000 1.084 38 V CB -1.513 30.323 31.823 0.022 0.000 0.676 38 V HN 0.712 nan 8.190 nan 0.000 0.469 39 A N 0.416 123.272 122.820 0.060 0.000 1.832 39 A HA -0.071 4.248 4.320 -0.002 0.000 0.214 39 A C 2.151 179.852 177.584 0.196 0.000 1.204 39 A CA 1.508 53.681 52.037 0.226 0.000 0.606 39 A CB -0.546 18.692 19.000 0.397 0.000 0.849 39 A HN 0.408 nan 8.150 nan 0.000 0.445 40 I N 0.007 120.414 120.570 -0.271 0.000 2.236 40 I HA -0.371 3.798 4.170 -0.002 0.000 0.249 40 I C 2.733 178.695 176.117 -0.260 0.000 1.102 40 I CA 1.385 62.209 61.300 -0.794 0.000 1.365 40 I CB -0.237 37.264 38.000 -0.832 0.000 1.051 40 I HN 0.411 nan 8.210 nan 0.000 0.420 41 A N -0.294 122.456 122.820 -0.117 0.000 2.030 41 A HA -0.062 4.256 4.320 -0.002 0.000 0.215 41 A C 2.105 179.703 177.584 0.023 0.000 1.164 41 A CA 1.668 53.684 52.037 -0.036 0.000 0.697 41 A CB -0.318 18.662 19.000 -0.034 0.000 0.827 41 A HN 0.502 nan 8.150 nan 0.000 0.457 42 T N -7.314 107.275 114.554 0.058 0.000 3.029 42 T HA 0.436 4.785 4.350 -0.002 0.000 0.256 42 T C 1.355 176.118 174.700 0.105 0.000 0.914 42 T CA 1.052 63.196 62.100 0.073 0.000 0.880 42 T CB 0.403 69.309 68.868 0.063 0.000 1.246 42 T HN 1.687 nan 8.240 nan 0.000 0.523 43 G N 1.501 110.394 108.800 0.155 0.000 2.194 43 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.236 43 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.236 43 G C -0.074 174.899 174.900 0.121 0.000 0.987 43 G CA -0.002 45.202 45.100 0.174 0.000 0.635 43 G HN 0.685 nan 8.290 nan 0.000 0.520 44 K N 0.413 120.874 120.400 0.102 0.000 2.316 44 K HA 0.616 4.935 4.320 -0.002 0.000 0.289 44 K C 0.259 176.910 176.600 0.085 0.000 1.070 44 K CA -0.454 55.880 56.287 0.079 0.000 0.928 44 K CB 0.730 33.271 32.500 0.068 0.000 1.039 44 K HN 0.211 nan 8.250 nan 0.000 0.480 45 M N 6.228 125.872 119.600 0.073 0.000 2.113 45 M HA 0.386 4.865 4.480 -0.002 0.000 0.352 45 M C -1.788 174.544 176.300 0.054 0.000 1.170 45 M CA -0.670 54.673 55.300 0.072 0.000 1.053 45 M CB 0.298 32.933 32.600 0.059 0.000 1.601 45 M HN 0.406 nan 8.290 nan 0.000 0.459 46 L N 2.469 123.721 121.223 0.049 0.000 2.506 46 L HA 0.728 5.067 4.340 -0.002 0.000 0.257 46 L C -0.717 176.168 176.870 0.025 0.000 0.964 46 L CA -0.792 54.070 54.840 0.036 0.000 0.836 46 L CB 1.506 43.584 42.059 0.032 0.000 1.384 46 L HN 0.452 nan 8.230 nan 0.000 0.410 47 S N 2.622 118.336 115.700 0.023 0.000 2.475 47 S HA 0.709 5.178 4.470 -0.002 0.000 0.281 47 S C -0.370 174.224 174.600 -0.010 0.000 1.198 47 S CA -0.400 57.807 58.200 0.011 0.000 1.063 47 S CB 0.573 63.787 63.200 0.022 0.000 0.972 47 S HN 0.416 nan 8.310 nan 0.000 0.486 48 L N 3.040 124.239 121.223 -0.040 0.000 2.265 48 L HA 0.385 4.724 4.340 -0.002 0.000 0.288 48 L C 0.762 177.564 176.870 -0.114 0.000 1.058 48 L CA -0.684 54.113 54.840 -0.071 0.000 0.809 48 L CB -0.003 42.002 42.059 -0.089 0.000 1.179 48 L HN 0.764 nan 8.230 nan 0.000 0.429 49 A N 3.347 126.121 122.820 -0.077 0.000 2.594 49 A HA 0.050 4.369 4.320 -0.002 0.000 0.291 49 A C 1.346 178.765 177.584 -0.274 0.000 1.374 49 A CA -0.118 51.853 52.037 -0.111 0.000 1.025 49 A CB -0.538 18.467 19.000 0.007 0.000 1.072 49 A HN 0.827 nan 8.150 nan 0.000 0.555 50 E N 1.197 121.163 120.200 -0.389 0.000 2.097 50 E HA -0.264 4.085 4.350 -0.002 0.000 0.196 50 E C 1.978 178.287 176.600 -0.485 0.000 1.000 50 E CA 1.838 57.876 56.400 -0.604 0.000 0.804 50 E CB -0.137 28.880 29.700 -1.139 0.000 0.740 50 E HN 0.832 nan 8.360 nan 0.000 0.454 51 Q N 0.734 120.349 119.800 -0.308 0.000 2.096 51 Q HA -0.279 4.060 4.340 -0.002 0.000 0.208 51 Q C 2.105 177.774 176.000 -0.553 0.000 0.993 51 Q CA 2.223 57.832 55.803 -0.323 0.000 0.862 51 Q CB -0.365 28.194 28.738 -0.299 0.000 0.915 51 Q HN 0.453 nan 8.270 nan 0.000 0.416 52 Q N -0.990 118.298 119.800 -0.854 0.000 2.173 52 Q HA -0.229 4.110 4.340 -0.002 0.000 0.208 52 Q C 1.637 177.462 176.000 -0.291 0.000 0.989 52 Q CA 1.701 57.147 55.803 -0.595 0.000 0.872 52 Q CB -0.142 28.444 28.738 -0.253 0.000 0.909 52 Q HN 0.391 nan 8.270 nan 0.000 0.420 53 L N -0.473 120.553 121.223 -0.328 0.000 2.056 53 L HA -0.150 4.189 4.340 -0.002 0.000 0.207 53 L C 2.366 179.133 176.870 -0.172 0.000 1.078 53 L CA 1.040 55.694 54.840 -0.310 0.000 0.749 53 L CB -0.869 40.907 42.059 -0.472 0.000 0.901 53 L HN 0.104 nan 8.230 nan 0.000 0.433 54 V N -0.063 119.717 119.914 -0.223 0.000 2.287 54 V HA -0.268 3.851 4.120 -0.002 0.000 0.248 54 V C 1.296 177.407 176.094 0.030 0.000 1.053 54 V CA 1.946 64.240 62.300 -0.010 0.000 1.027 54 V CB -0.545 31.235 31.823 -0.071 0.000 0.646 54 V HN 0.474 nan 8.190 nan 0.000 0.447 55 D N -1.854 118.525 120.400 -0.036 0.000 2.358 55 D HA 0.138 4.777 4.640 -0.002 0.000 0.224 55 D C 0.913 177.229 176.300 0.026 0.000 1.123 55 D CA 0.428 54.452 54.000 0.039 0.000 0.833 55 D CB 0.261 41.144 40.800 0.139 0.000 0.946 55 D HN 0.555 nan 8.370 nan 0.000 0.505 56 c N -0.328 118.204 118.600 -0.112 0.000 4.529 56 c HA 0.489 5.058 4.570 -0.002 0.000 0.406 56 c C 0.946 174.718 174.090 -0.530 0.000 1.744 56 c CA -0.738 55.471 56.329 -0.201 0.000 1.978 56 c CB -0.255 42.202 42.510 -0.088 0.000 3.097 56 c HN 0.305 nan 8.230 nan 0.000 0.642 57 A N 0.012 122.452 122.820 -0.634 0.000 2.293 57 A HA 0.735 5.054 4.320 -0.002 0.000 0.302 57 A C 0.078 177.572 177.584 -0.150 0.000 1.119 57 A CA 0.100 51.786 52.037 -0.586 0.000 0.823 57 A CB -0.175 18.557 19.000 -0.446 0.000 1.097 57 A HN 0.613 nan 8.150 nan 0.000 0.491 58 F N 0.113 120.031 119.950 -0.053 0.000 2.999 58 F HA -0.233 4.293 4.527 -0.002 0.000 0.291 58 F C 0.950 176.653 175.800 -0.162 0.000 0.824 58 F CA 1.130 59.102 58.000 -0.047 0.000 1.255 58 F CB -1.796 37.238 39.000 0.057 0.000 1.333 58 F HN 0.949 nan 8.300 nan 0.000 0.502 59 N N -0.388 118.224 118.700 -0.146 0.000 2.878 59 N HA -0.259 4.480 4.740 -0.002 0.000 0.247 59 N C -0.191 174.916 175.510 -0.671 0.000 1.021 59 N CA 1.554 54.430 53.050 -0.290 0.000 0.873 59 N CB -1.161 37.248 38.487 -0.130 0.000 1.128 59 N HN 0.748 nan 8.380 nan 0.000 0.571 60 N N -0.961 117.310 118.700 -0.716 0.000 2.413 60 N HA 0.421 5.160 4.740 -0.002 0.000 0.266 60 N C -0.509 174.226 175.510 -1.292 0.000 1.238 60 N CA -0.160 52.258 53.050 -1.053 0.000 0.972 60 N CB 0.326 38.246 38.487 -0.945 0.000 1.210 60 N HN 0.319 nan 8.380 nan 0.000 0.547 61 H N -0.582 118.120 119.070 -0.614 0.000 2.695 61 H HA 0.268 4.823 4.556 -0.002 0.000 0.222 61 H C 0.869 176.117 175.328 -0.134 0.000 1.412 61 H CA -0.195 55.678 56.048 -0.291 0.000 1.347 61 H CB 0.348 29.979 29.762 -0.218 0.000 1.858 61 H HN 0.823 nan 8.280 nan 0.000 0.519 62 G N 0.199 109.057 108.800 0.097 0.000 2.672 62 G HA2 -0.440 3.519 3.960 -0.002 0.000 0.356 62 G HA3 -0.440 3.519 3.960 -0.002 0.000 0.356 62 G C 1.402 176.548 174.900 0.409 0.000 1.312 62 G CA 0.742 46.038 45.100 0.327 0.000 0.980 62 G HN 0.592 nan 8.290 nan 0.000 0.540 63 c N 1.255 119.985 118.600 0.217 0.000 2.514 63 c HA 0.195 4.764 4.570 -0.002 0.000 0.289 63 c C 1.748 175.924 174.090 0.142 0.000 1.458 63 c CA 1.005 57.441 56.329 0.179 0.000 1.669 63 c CB -1.274 41.289 42.510 0.088 0.000 1.613 63 c HN 0.513 nan 8.230 nan 0.000 0.594 64 Q N 0.436 120.316 119.800 0.134 0.000 2.172 64 Q HA 0.383 4.721 4.340 -0.002 0.000 0.217 64 Q C 0.830 176.865 176.000 0.059 0.000 0.832 64 Q CA 0.495 56.337 55.803 0.064 0.000 1.010 64 Q CB 0.281 29.025 28.738 0.010 0.000 1.133 64 Q HN 0.633 nan 8.270 nan 0.000 0.489 65 G N -0.832 108.041 108.800 0.122 0.000 2.592 65 G HA2 0.264 4.223 3.960 -0.002 0.000 0.684 65 G HA3 0.264 4.223 3.960 -0.002 0.000 0.684 65 G C -0.212 174.471 174.900 -0.361 0.000 1.291 65 G CA -0.181 44.951 45.100 0.053 0.000 0.891 65 G HN 0.652 nan 8.290 nan 0.000 0.544 66 G N -1.857 106.677 108.800 -0.444 0.000 2.360 66 G HA2 0.736 4.695 3.960 -0.002 0.000 0.276 66 G HA3 0.736 4.695 3.960 -0.002 0.000 0.276 66 G C -1.994 172.589 174.900 -0.528 0.000 1.256 66 G CA 0.431 44.842 45.100 -1.147 0.000 0.890 66 G HN 2.097 nan 8.290 nan 0.000 0.486 67 L N 0.023 120.921 121.223 -0.542 0.000 2.591 67 L HA 0.648 4.987 4.340 -0.002 0.000 0.257 67 L C -2.211 174.701 176.870 0.071 0.000 0.935 67 L CA -1.363 53.440 54.840 -0.062 0.000 0.873 67 L CB 2.505 44.496 42.059 -0.112 0.000 1.397 67 L HN 0.310 nan 8.230 nan 0.000 0.414 68 P HA -0.054 nan 4.420 nan 0.000 0.215 68 P C 1.300 178.120 177.300 -0.801 0.000 1.157 68 P CA 1.639 64.462 63.100 -0.461 0.000 0.863 68 P CB 0.265 31.753 31.700 -0.353 0.000 0.787 69 S N 0.316 115.857 115.700 -0.265 0.000 2.372 69 S HA -0.287 4.182 4.470 -0.002 0.000 0.227 69 S C 1.976 176.550 174.600 -0.043 0.000 1.044 69 S CA 1.501 59.705 58.200 0.006 0.000 1.050 69 S CB -1.346 61.887 63.200 0.054 0.000 0.901 69 S HN 0.351 nan 8.310 nan 0.000 0.447 70 Q N 1.302 121.057 119.800 -0.075 0.000 2.046 70 Q HA 0.019 4.358 4.340 -0.002 0.000 0.200 70 Q C 2.616 178.572 176.000 -0.073 0.000 0.975 70 Q CA 1.302 57.090 55.803 -0.025 0.000 0.836 70 Q CB -0.503 28.210 28.738 -0.041 0.000 0.896 70 Q HN 0.632 nan 8.270 nan 0.000 0.428 71 A N 0.813 123.578 122.820 -0.092 0.000 1.972 71 A HA -0.171 4.148 4.320 -0.002 0.000 0.219 71 A C 1.746 179.272 177.584 -0.096 0.000 1.169 71 A CA 1.174 53.207 52.037 -0.007 0.000 0.635 71 A CB -0.593 18.426 19.000 0.032 0.000 0.810 71 A HN 0.236 nan 8.150 nan 0.000 0.446 72 F N 0.465 120.387 119.950 -0.047 0.000 2.084 72 F HA -0.094 4.432 4.527 -0.002 0.000 0.296 72 F C 2.480 178.119 175.800 -0.269 0.000 1.111 72 F CA 1.166 59.085 58.000 -0.135 0.000 1.224 72 F CB -0.967 37.965 39.000 -0.113 0.000 0.991 72 F HN 0.196 nan 8.300 nan 0.000 0.471 73 E N -0.335 119.799 120.200 -0.111 0.000 2.086 73 E HA -0.299 4.050 4.350 -0.002 0.000 0.200 73 E C 2.136 178.201 176.600 -0.892 0.000 1.012 73 E CA 1.792 57.971 56.400 -0.368 0.000 0.812 73 E CB -1.231 28.369 29.700 -0.165 0.000 0.743 73 E HN 0.583 nan 8.360 nan 0.000 0.453 74 Y N 1.360 120.929 120.300 -1.218 0.000 2.128 74 Y HA -0.205 4.344 4.550 -0.002 0.000 0.284 74 Y C 2.244 177.877 175.900 -0.445 0.000 1.154 74 Y CA 1.619 59.033 58.100 -1.143 0.000 1.149 74 Y CB -0.528 37.665 38.460 -0.444 0.000 0.976 74 Y HN -0.064 nan 8.280 nan 0.000 0.505 75 I N 0.367 120.567 120.570 -0.617 0.000 2.208 75 I HA -0.325 3.844 4.170 -0.002 0.000 0.245 75 I C 2.838 178.698 176.117 -0.429 0.000 1.097 75 I CA 1.727 62.686 61.300 -0.568 0.000 1.363 75 I CB -0.556 37.322 38.000 -0.203 0.000 1.051 75 I HN 0.235 nan 8.210 nan 0.000 0.413 76 R N 0.804 121.080 120.500 -0.374 0.000 2.073 76 R HA -0.195 4.144 4.340 -0.002 0.000 0.234 76 R C 1.321 177.394 176.300 -0.378 0.000 1.134 76 R CA 1.619 57.498 56.100 -0.367 0.000 0.952 76 R CB -0.282 29.730 30.300 -0.481 0.000 0.850 76 R HN 0.252 nan 8.270 nan 0.000 0.433 77 Y N 0.707 120.903 120.300 -0.173 0.000 2.685 77 Y HA 0.097 4.646 4.550 -0.002 0.000 0.365 77 Y C 0.180 176.042 175.900 -0.062 0.000 1.113 77 Y CA 0.666 58.749 58.100 -0.028 0.000 1.470 77 Y CB 0.015 38.587 38.460 0.188 0.000 1.361 77 Y HN 0.039 nan 8.280 nan 0.000 0.490 78 K N -0.559 119.816 120.400 -0.040 0.000 3.361 78 K HA 0.376 4.695 4.320 -0.002 0.000 0.150 78 K C -0.386 176.403 176.600 0.315 0.000 0.968 78 K CA 0.108 56.498 56.287 0.171 0.000 0.987 78 K CB 0.454 33.083 32.500 0.215 0.000 0.646 78 K HN 0.270 nan 8.250 nan 0.000 0.392 79 G N 1.296 110.102 108.800 0.010 0.000 2.764 79 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.678 79 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.678 79 G C -1.388 173.346 174.900 -0.277 0.000 1.341 79 G CA -0.874 44.059 45.100 -0.279 0.000 0.836 79 G HN 0.134 nan 8.290 nan 0.000 0.632 80 I N 1.848 122.240 120.570 -0.296 0.000 2.924 80 I HA 0.861 5.030 4.170 -0.002 0.000 0.316 80 I C 0.711 176.810 176.117 -0.030 0.000 1.014 80 I CA -1.669 59.547 61.300 -0.141 0.000 1.106 80 I CB 1.468 39.388 38.000 -0.134 0.000 1.311 80 I HN 0.685 nan 8.210 nan 0.000 0.502 81 M N 2.455 122.118 119.600 0.104 0.000 2.849 81 M HA 0.495 4.974 4.480 -0.002 0.000 0.299 81 M C 0.137 176.470 176.300 0.056 0.000 1.223 81 M CA -0.803 54.567 55.300 0.116 0.000 0.856 81 M CB 1.352 34.103 32.600 0.252 0.000 1.680 81 M HN 0.610 nan 8.290 nan 0.000 0.506 82 G N -0.286 108.551 108.800 0.061 0.000 2.477 82 G HA2 0.281 4.240 3.960 -0.002 0.000 0.304 82 G HA3 0.281 4.240 3.960 -0.002 0.000 0.304 82 G C 0.409 175.354 174.900 0.075 0.000 1.175 82 G CA -0.443 44.683 45.100 0.043 0.000 0.907 82 G HN 0.788 nan 8.290 nan 0.000 0.509 83 E N 0.497 120.728 120.200 0.053 0.000 2.085 83 E HA -0.211 4.138 4.350 -0.002 0.000 0.194 83 E C 1.741 178.401 176.600 0.099 0.000 0.994 83 E CA 1.498 57.945 56.400 0.078 0.000 0.801 83 E CB -0.213 29.524 29.700 0.062 0.000 0.743 83 E HN 0.778 nan 8.360 nan 0.000 0.453 84 D N 0.709 121.154 120.400 0.075 0.000 2.248 84 D HA -0.213 4.426 4.640 -0.002 0.000 0.189 84 D C 1.882 178.227 176.300 0.074 0.000 1.011 84 D CA 3.168 57.208 54.000 0.066 0.000 0.868 84 D CB -0.013 40.818 40.800 0.052 0.000 0.931 84 D HN 0.300 nan 8.370 nan 0.000 0.449 85 T N -4.039 110.569 114.554 0.091 0.000 3.051 85 T HA -0.005 4.344 4.350 -0.002 0.000 0.255 85 T C 0.271 175.048 174.700 0.128 0.000 1.085 85 T CA 0.058 62.209 62.100 0.084 0.000 1.109 85 T CB 0.080 68.990 68.868 0.071 0.000 0.921 85 T HN 0.174 nan 8.240 nan 0.000 0.488 86 Y N 2.219 122.547 120.300 0.047 0.000 2.541 86 Y HA 0.482 5.031 4.550 -0.002 0.000 0.350 86 Y C -3.164 172.773 175.900 0.062 0.000 1.075 86 Y CA -3.708 54.426 58.100 0.057 0.000 1.302 86 Y CB 1.341 39.846 38.460 0.075 0.000 1.094 86 Y HN -0.005 nan 8.280 nan 0.000 0.579 87 P HA 0.026 nan 4.420 nan 0.000 0.271 87 P C -1.094 176.337 177.300 0.217 0.000 1.216 87 P CA 0.237 63.460 63.100 0.205 0.000 0.776 87 P CB 0.420 32.209 31.700 0.148 0.000 0.881 88 Y N 3.250 123.572 120.300 0.037 0.000 2.402 88 Y HA 0.092 4.641 4.550 -0.002 0.000 0.333 88 Y C 1.162 177.081 175.900 0.031 0.000 1.076 88 Y CA 0.528 58.623 58.100 -0.010 0.000 1.299 88 Y CB 0.607 39.061 38.460 -0.010 0.000 1.197 88 Y HN 0.302 nan 8.280 nan 0.000 0.517 89 K N 4.082 124.210 120.400 -0.454 0.000 2.348 89 K HA 0.186 4.504 4.320 -0.002 0.000 0.194 89 K C 0.912 177.103 176.600 -0.683 0.000 1.052 89 K CA 0.579 56.619 56.287 -0.412 0.000 1.004 89 K CB 0.446 32.839 32.500 -0.179 0.000 0.873 89 K HN 1.055 nan 8.250 nan 0.000 0.523 90 G N 3.435 111.484 108.800 -1.252 0.000 2.246 90 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.273 90 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.273 90 G C -0.227 174.502 174.900 -0.284 0.000 1.055 90 G CA 1.025 45.639 45.100 -0.811 0.000 0.851 90 G HN 0.473 nan 8.290 nan 0.000 0.500 91 Q N -1.534 118.134 119.800 -0.220 0.000 2.687 91 Q HA 0.502 4.841 4.340 -0.002 0.000 0.295 91 Q C -1.884 174.076 176.000 -0.067 0.000 0.920 91 Q CA -1.161 54.581 55.803 -0.102 0.000 0.766 91 Q CB 0.795 29.477 28.738 -0.094 0.000 1.467 91 Q HN 0.003 nan 8.270 nan 0.000 0.415 92 D N 2.153 122.529 120.400 -0.040 0.000 2.374 92 D HA 0.251 4.890 4.640 -0.002 0.000 0.240 92 D C -0.806 175.460 176.300 -0.057 0.000 1.229 92 D CA 0.468 54.449 54.000 -0.031 0.000 0.895 92 D CB 0.646 41.432 40.800 -0.023 0.000 1.046 92 D HN 0.337 nan 8.370 nan 0.000 0.498 93 D N 0.438 120.819 120.400 -0.033 0.000 2.616 93 D HA 0.230 4.869 4.640 -0.002 0.000 0.260 93 D C -0.034 176.259 176.300 -0.011 0.000 1.158 93 D CA -0.505 53.479 54.000 -0.026 0.000 1.085 93 D CB 0.682 41.519 40.800 0.061 0.000 1.222 93 D HN 0.324 nan 8.370 nan 0.000 0.626 94 H N -0.689 118.430 119.070 0.081 0.000 2.527 94 H HA 0.232 4.786 4.556 -0.002 0.000 0.321 94 H C -0.165 175.247 175.328 0.141 0.000 1.087 94 H CA -0.659 55.441 56.048 0.087 0.000 1.337 94 H CB 1.100 30.898 29.762 0.061 0.000 1.440 94 H HN 0.222 nan 8.280 nan 0.000 0.490 95 c N 4.444 123.235 118.600 0.318 0.000 2.519 95 c HA -0.023 4.546 4.570 -0.002 0.000 0.402 95 c C 0.320 174.576 174.090 0.277 0.000 1.475 95 c CA -0.074 56.451 56.329 0.327 0.000 1.504 95 c CB -1.551 41.127 42.510 0.280 0.000 2.454 95 c HN 0.791 nan 8.230 nan 0.000 0.615 96 K N 5.958 126.513 120.400 0.258 0.000 3.174 96 K HA 0.255 4.574 4.320 -0.002 0.000 0.207 96 K C -0.391 176.155 176.600 -0.089 0.000 1.190 96 K CA -0.156 56.102 56.287 -0.049 0.000 1.054 96 K CB 0.199 32.528 32.500 -0.286 0.000 1.154 96 K HN 0.596 nan 8.250 nan 0.000 0.495 97 F N 2.909 122.907 119.950 0.079 0.000 2.389 97 F HA 0.225 4.751 4.527 -0.002 0.000 0.337 97 F C -0.225 175.609 175.800 0.056 0.000 1.112 97 F CA -0.391 57.693 58.000 0.140 0.000 1.192 97 F CB 0.858 40.008 39.000 0.250 0.000 1.185 97 F HN 0.308 nan 8.300 nan 0.000 0.552 98 Q N 6.645 125.707 119.800 -1.230 0.000 2.567 98 Q HA 0.399 4.738 4.340 -0.002 0.000 0.233 98 Q C -3.137 172.322 176.000 -0.903 0.000 0.833 98 Q CA -1.994 53.287 55.803 -0.871 0.000 0.844 98 Q CB 1.692 30.204 28.738 -0.377 0.000 1.423 98 Q HN 0.338 nan 8.270 nan 0.000 0.442 103 A N 1.026 123.890 122.820 0.072 0.000 2.317 103 A HA 0.778 5.097 4.320 -0.002 0.000 0.327 103 A C 1.080 178.636 177.584 -0.048 0.000 1.178 103 A CA -0.692 51.362 52.037 0.029 0.000 0.817 103 A CB 0.422 19.466 19.000 0.073 0.000 1.189 103 A HN 0.359 nan 8.150 nan 0.000 0.489 104 I N -1.170 119.276 120.570 -0.205 0.000 4.124 104 I HA 0.536 4.705 4.170 -0.002 0.000 0.311 104 I C 0.859 176.806 176.117 -0.283 0.000 1.259 104 I CA 0.254 61.481 61.300 -0.121 0.000 1.315 104 I CB 0.188 38.174 38.000 -0.024 0.000 1.223 104 I HN 0.474 nan 8.210 nan 0.000 0.441 105 A N 0.912 123.418 122.820 -0.523 0.000 2.320 105 A HA 0.852 5.171 4.320 -0.002 0.000 0.334 105 A C -1.152 175.940 177.584 -0.819 0.000 1.147 105 A CA -0.235 51.561 52.037 -0.403 0.000 0.820 105 A CB 1.013 19.899 19.000 -0.188 0.000 1.218 105 A HN 0.268 nan 8.150 nan 0.000 0.482 106 F N -0.733 119.198 119.950 -0.032 0.000 2.754 106 F HA 0.690 5.216 4.527 -0.002 0.000 0.320 106 F C -0.362 175.384 175.800 -0.091 0.000 1.156 106 F CA -0.715 57.250 58.000 -0.059 0.000 0.950 106 F CB 2.157 41.130 39.000 -0.045 0.000 1.388 106 F HN 0.389 nan 8.300 nan 0.000 0.485 107 V N 0.541 120.515 119.914 0.099 0.000 2.932 107 V HA 0.345 4.463 4.120 -0.002 0.000 0.307 107 V C -0.048 175.999 176.094 -0.078 0.000 1.147 107 V CA -0.950 61.324 62.300 -0.044 0.000 0.951 107 V CB 2.072 33.825 31.823 -0.116 0.000 1.031 107 V HN 0.812 nan 8.190 nan 0.000 0.426 108 K N 1.504 121.840 120.400 -0.106 0.000 2.225 108 K HA 0.259 4.578 4.320 -0.002 0.000 0.204 108 K C 0.297 176.808 176.600 -0.149 0.000 1.047 108 K CA 0.643 56.862 56.287 -0.113 0.000 0.970 108 K CB 0.405 32.852 32.500 -0.089 0.000 0.939 108 K HN 0.797 nan 8.250 nan 0.000 0.472 109 D N -0.681 119.619 120.400 -0.167 0.000 2.626 109 D HA 0.181 4.820 4.640 -0.002 0.000 0.278 109 D C -1.844 174.319 176.300 -0.227 0.000 1.211 109 D CA -0.517 53.376 54.000 -0.178 0.000 0.903 109 D CB 2.433 43.143 40.800 -0.151 0.000 1.408 109 D HN -0.048 nan 8.370 nan 0.000 0.454 110 V N 0.175 119.959 119.914 -0.215 0.000 2.443 110 V HA 0.786 4.904 4.120 -0.002 0.000 0.293 110 V C -0.957 174.960 176.094 -0.294 0.000 1.021 110 V CA -0.435 61.709 62.300 -0.261 0.000 0.848 110 V CB 0.913 32.686 31.823 -0.083 0.000 0.998 110 V HN 0.662 nan 8.190 nan 0.000 0.424 111 A N 5.620 128.118 122.820 -0.536 0.000 2.376 111 A HA 0.616 4.934 4.320 -0.002 0.000 0.298 111 A C 0.135 177.493 177.584 -0.377 0.000 1.271 111 A CA -0.280 51.409 52.037 -0.580 0.000 0.926 111 A CB -0.596 17.723 19.000 -1.136 0.000 1.141 111 A HN 0.944 nan 8.150 nan 0.000 0.539 112 N N 1.268 119.868 118.700 -0.167 0.000 2.493 112 N HA 0.482 5.221 4.740 -0.002 0.000 0.275 112 N C -0.539 174.951 175.510 -0.033 0.000 1.186 112 N CA -0.265 52.753 53.050 -0.053 0.000 0.978 112 N CB 0.926 39.411 38.487 -0.003 0.000 1.184 112 N HN 0.565 nan 8.380 nan 0.000 0.487 113 I N 0.862 121.446 120.570 0.025 0.000 2.354 113 I HA 0.132 4.301 4.170 -0.002 0.000 0.292 113 I C 0.157 176.298 176.117 0.040 0.000 0.989 113 I CA -0.592 60.735 61.300 0.045 0.000 1.188 113 I CB 1.256 39.304 38.000 0.081 0.000 1.342 113 I HN 0.301 nan 8.210 nan 0.000 0.457 114 T N 7.525 122.100 114.554 0.035 0.000 2.849 114 T HA -0.067 4.282 4.350 -0.002 0.000 0.289 114 T C 0.436 175.158 174.700 0.037 0.000 1.010 114 T CA 0.212 62.332 62.100 0.033 0.000 1.161 114 T CB 0.013 68.900 68.868 0.031 0.000 0.989 114 T HN 0.477 nan 8.240 nan 0.000 0.523 115 M N 3.941 123.562 119.600 0.035 0.000 2.243 115 M HA -0.144 4.335 4.480 -0.002 0.000 0.365 115 M C 0.919 177.241 176.300 0.037 0.000 1.327 115 M CA 1.238 56.560 55.300 0.037 0.000 0.918 115 M CB -0.544 32.076 32.600 0.034 0.000 1.894 115 M HN 0.930 nan 8.290 nan 0.000 0.473 116 N N 0.803 119.527 118.700 0.039 0.000 2.863 116 N HA -0.199 4.540 4.740 -0.002 0.000 0.245 116 N C -0.922 174.611 175.510 0.038 0.000 1.001 116 N CA 0.806 53.879 53.050 0.038 0.000 0.901 116 N CB -0.836 37.673 38.487 0.037 0.000 1.124 116 N HN 0.658 nan 8.380 nan 0.000 0.582 117 D N 0.971 121.395 120.400 0.039 0.000 2.441 117 D HA 0.127 4.766 4.640 -0.002 0.000 0.221 117 D C 0.884 177.215 176.300 0.052 0.000 1.156 117 D CA 0.148 54.175 54.000 0.045 0.000 0.896 117 D CB 0.567 41.395 40.800 0.047 0.000 1.028 117 D HN 0.223 nan 8.370 nan 0.000 0.509 118 E N 2.068 122.306 120.200 0.063 0.000 2.047 118 E HA -0.154 4.195 4.350 -0.002 0.000 0.191 118 E C 1.383 178.047 176.600 0.106 0.000 0.987 118 E CA 0.705 57.170 56.400 0.108 0.000 0.799 118 E CB 0.300 30.083 29.700 0.139 0.000 0.752 118 E HN 0.530 nan 8.360 nan 0.000 0.449 119 E N 0.573 120.809 120.200 0.061 0.000 2.130 119 E HA -0.245 4.104 4.350 -0.002 0.000 0.196 119 E C 2.106 178.726 176.600 0.034 0.000 0.998 119 E CA 1.097 57.523 56.400 0.045 0.000 0.806 119 E CB -0.195 29.553 29.700 0.080 0.000 0.738 119 E HN 0.232 nan 8.360 nan 0.000 0.459 120 A N 0.806 123.661 122.820 0.058 0.000 1.940 120 A HA -0.191 4.128 4.320 -0.002 0.000 0.219 120 A C 2.208 179.825 177.584 0.055 0.000 1.176 120 A CA 1.598 53.670 52.037 0.060 0.000 0.631 120 A CB -0.412 18.630 19.000 0.070 0.000 0.814 120 A HN 0.157 nan 8.150 nan 0.000 0.446 121 M N -0.901 118.748 119.600 0.080 0.000 2.098 121 M HA -0.086 4.393 4.480 -0.002 0.000 0.262 121 M C 1.918 178.325 176.300 0.179 0.000 1.072 121 M CA 1.260 56.636 55.300 0.127 0.000 1.133 121 M CB -0.320 32.320 32.600 0.068 0.000 1.344 121 M HN 0.182 nan 8.290 nan 0.000 0.414 122 V N 0.796 120.794 119.914 0.139 0.000 2.982 122 V HA -0.243 3.876 4.120 -0.002 0.000 0.265 122 V C 2.033 177.830 176.094 -0.495 0.000 1.122 122 V CA 1.864 63.989 62.300 -0.291 0.000 1.143 122 V CB -1.285 30.270 31.823 -0.446 0.000 0.726 122 V HN 0.550 nan 8.190 nan 0.000 0.507 123 E N 0.727 120.671 120.200 -0.427 0.000 2.065 123 E HA -0.020 4.329 4.350 -0.002 0.000 0.191 123 E C 2.240 178.594 176.600 -0.411 0.000 0.960 123 E CA 0.874 56.745 56.400 -0.881 0.000 0.824 123 E CB -0.151 29.238 29.700 -0.518 0.000 0.793 123 E HN 0.437 nan 8.360 nan 0.000 0.459 124 A N 1.082 123.859 122.820 -0.072 0.000 2.015 124 A HA -0.044 4.275 4.320 -0.002 0.000 0.219 124 A C 1.986 179.602 177.584 0.054 0.000 1.163 124 A CA 1.019 53.115 52.037 0.098 0.000 0.646 124 A CB -0.383 18.731 19.000 0.189 0.000 0.806 124 A HN 0.209 nan 8.150 nan 0.000 0.448 125 V N 1.014 120.998 119.914 0.117 0.000 3.515 125 V HA -0.103 4.016 4.120 -0.002 0.000 0.298 125 V C 1.649 177.976 176.094 0.388 0.000 1.206 125 V CA 0.365 62.864 62.300 0.332 0.000 1.253 125 V CB -1.411 30.689 31.823 0.462 0.000 1.035 125 V HN 0.443 nan 8.190 nan 0.000 0.428 126 L N -0.455 120.730 121.223 -0.063 0.000 2.433 126 L HA -0.289 4.050 4.340 -0.002 0.000 0.218 126 L C 1.777 178.422 176.870 -0.375 0.000 1.091 126 L CA 2.375 57.050 54.840 -0.274 0.000 0.801 126 L CB -1.025 40.734 42.059 -0.499 0.000 0.886 126 L HN 0.483 nan 8.230 nan 0.000 0.444 127 Y N -3.270 117.097 120.300 0.111 0.000 2.736 127 Y HA 0.283 4.832 4.550 -0.002 0.000 0.272 127 Y C 1.232 176.953 175.900 -0.299 0.000 1.118 127 Y CA -0.150 57.919 58.100 -0.052 0.000 1.248 127 Y CB 0.333 38.680 38.460 -0.187 0.000 1.437 127 Y HN 0.236 nan 8.280 nan 0.000 0.481 128 N N -1.933 116.568 118.700 -0.332 0.000 3.355 128 N HA 0.294 5.033 4.740 -0.002 0.000 0.238 128 N C -3.212 171.958 175.510 -0.567 0.000 1.466 128 N CA -1.391 51.185 53.050 -0.790 0.000 0.882 128 N CB 1.567 39.652 38.487 -0.670 0.000 1.406 128 N HN -0.370 nan 8.380 nan 0.000 0.500 129 P HA 0.236 nan 4.420 nan 0.000 0.276 129 P C -1.476 175.795 177.300 -0.048 0.000 1.252 129 P CA -0.381 62.636 63.100 -0.140 0.000 0.802 129 P CB 1.059 32.720 31.700 -0.064 0.000 1.035 130 V N 1.461 121.428 119.914 0.088 0.000 2.444 130 V HA 0.243 4.362 4.120 -0.002 0.000 0.294 130 V C -0.447 175.799 176.094 0.254 0.000 1.022 130 V CA -0.388 62.006 62.300 0.157 0.000 0.850 130 V CB 1.428 33.329 31.823 0.131 0.000 0.992 130 V HN 0.446 nan 8.190 nan 0.000 0.426 131 S N 7.911 123.776 115.700 0.275 0.000 2.498 131 S HA 0.444 4.913 4.470 -0.002 0.000 0.281 131 S C -0.501 174.251 174.600 0.254 0.000 1.265 131 S CA 0.095 58.427 58.200 0.220 0.000 1.071 131 S CB -0.272 63.064 63.200 0.226 0.000 0.894 131 S HN 0.687 nan 8.310 nan 0.000 0.491 132 F N 0.361 120.302 119.950 -0.016 0.000 2.629 132 F HA 0.917 5.443 4.527 -0.002 0.000 0.316 132 F C -0.565 175.247 175.800 0.020 0.000 1.081 132 F CA -1.542 56.440 58.000 -0.030 0.000 0.954 132 F CB 1.033 39.949 39.000 -0.139 0.000 1.337 132 F HN 0.494 nan 8.300 nan 0.000 0.474 133 A N 2.181 125.042 122.820 0.068 0.000 2.365 133 A HA 0.893 5.212 4.320 -0.002 0.000 0.318 133 A C -1.439 176.305 177.584 0.267 0.000 1.091 133 A CA -0.684 51.358 52.037 0.009 0.000 0.763 133 A CB 0.992 19.988 19.000 -0.007 0.000 1.248 133 A HN 1.214 nan 8.150 nan 0.000 0.442 134 F N -0.580 119.326 119.950 -0.074 0.000 2.715 134 F HA 0.675 5.201 4.527 -0.002 0.000 0.318 134 F C -0.260 175.531 175.800 -0.016 0.000 1.141 134 F CA -0.949 57.059 58.000 0.013 0.000 0.950 134 F CB 1.429 40.481 39.000 0.088 0.000 1.374 134 F HN 0.537 nan 8.300 nan 0.000 0.477 135 E N 2.338 122.575 120.200 0.062 0.000 2.003 135 E HA 0.330 4.679 4.350 -0.002 0.000 0.279 135 E C -0.605 175.874 176.600 -0.201 0.000 1.132 135 E CA -0.348 56.007 56.400 -0.075 0.000 0.888 135 E CB 0.889 30.627 29.700 0.064 0.000 1.056 135 E HN 0.582 nan 8.360 nan 0.000 0.399 139 N N 1.003 119.788 118.700 0.142 0.000 2.200 139 N HA -0.368 4.371 4.740 -0.002 0.000 0.199 139 N C 1.037 176.652 175.510 0.175 0.000 0.987 139 N CA 2.554 55.680 53.050 0.126 0.000 0.908 139 N CB -0.210 38.332 38.487 0.092 0.000 1.035 139 N HN 0.699 nan 8.380 nan 0.000 0.481 140 D N 0.040 120.577 120.400 0.229 0.000 2.095 140 D HA -0.193 4.446 4.640 -0.002 0.000 0.192 140 D C 1.657 178.141 176.300 0.305 0.000 0.990 140 D CA 1.087 55.257 54.000 0.283 0.000 0.836 140 D CB -0.726 40.307 40.800 0.388 0.000 0.979 140 D HN 0.345 nan 8.370 nan 0.000 0.447 141 F N 0.729 120.744 119.950 0.109 0.000 2.304 141 F HA -0.183 4.343 4.527 -0.002 0.000 0.301 141 F C 1.965 177.872 175.800 0.177 0.000 1.052 141 F CA 0.910 58.825 58.000 -0.140 0.000 1.389 141 F CB -0.099 38.648 39.000 -0.421 0.000 1.081 141 F HN 0.047 nan 8.300 nan 0.000 0.538 142 L N -0.631 120.733 121.223 0.234 0.000 2.027 142 L HA -0.223 4.116 4.340 -0.002 0.000 0.206 142 L C 2.268 179.304 176.870 0.277 0.000 1.074 142 L CA 1.419 56.414 54.840 0.258 0.000 0.745 142 L CB -0.503 41.644 42.059 0.147 0.000 0.898 142 L HN 0.175 nan 8.230 nan 0.000 0.433 143 M N -1.312 118.387 119.600 0.167 0.000 2.686 143 M HA -0.091 4.388 4.480 -0.002 0.000 0.246 143 M C 0.431 176.744 176.300 0.022 0.000 1.096 143 M CA 0.196 55.554 55.300 0.096 0.000 1.076 143 M CB -0.533 32.112 32.600 0.075 0.000 1.504 143 M HN 0.076 nan 8.290 nan 0.000 0.524 144 Y N 1.359 121.593 120.300 -0.110 0.000 2.788 144 Y HA -0.142 4.407 4.550 -0.002 0.000 0.341 144 Y C 1.180 176.792 175.900 -0.480 0.000 1.258 144 Y CA 1.056 58.986 58.100 -0.283 0.000 1.503 144 Y CB 0.373 38.527 38.460 -0.511 0.000 1.325 144 Y HN 0.050 nan 8.280 nan 0.000 0.614 145 R N 2.049 121.739 120.500 -1.350 0.000 2.871 145 R HA 0.311 4.650 4.340 -0.002 0.000 0.176 145 R C -1.049 174.578 176.300 -1.122 0.000 0.830 145 R CA 0.081 55.539 56.100 -1.071 0.000 1.160 145 R CB 0.529 30.509 30.300 -0.533 0.000 1.614 145 R HN 0.667 nan 8.270 nan 0.000 0.596 146 K N -0.981 118.805 120.400 -1.023 0.000 2.598 146 K HA 0.513 4.832 4.320 -0.002 0.000 0.271 146 K C -1.183 175.298 176.600 -0.198 0.000 0.947 146 K CA -0.030 55.955 56.287 -0.504 0.000 0.854 146 K CB 1.818 34.157 32.500 -0.268 0.000 1.401 146 K HN 0.264 nan 8.250 nan 0.000 0.415 147 G N 1.859 110.677 108.800 0.030 0.000 2.265 147 G HA2 0.058 4.017 3.960 -0.002 0.000 0.246 147 G HA3 0.058 4.017 3.960 -0.002 0.000 0.246 147 G C -1.547 173.479 174.900 0.209 0.000 1.299 147 G CA -0.607 44.553 45.100 0.101 0.000 1.117 147 G HN 0.504 nan 8.290 nan 0.000 0.485 148 I N 1.165 121.860 120.570 0.208 0.000 2.390 148 I HA 0.311 4.479 4.170 -0.002 0.000 0.283 148 I C -0.361 175.948 176.117 0.320 0.000 1.016 148 I CA -0.668 60.769 61.300 0.228 0.000 1.151 148 I CB 1.460 39.547 38.000 0.145 0.000 1.293 148 I HN 0.583 nan 8.210 nan 0.000 0.458 149 Y N 6.578 127.070 120.300 0.320 0.000 2.526 149 Y HA 0.233 4.782 4.550 -0.002 0.000 0.330 149 Y C 0.301 176.366 175.900 0.275 0.000 1.156 149 Y CA 0.240 58.547 58.100 0.346 0.000 1.419 149 Y CB 0.852 39.567 38.460 0.425 0.000 1.250 149 Y HN 0.486 nan 8.280 nan 0.000 0.540 150 S N 5.060 120.390 115.700 -0.615 0.000 2.397 150 S HA 0.203 4.672 4.470 -0.002 0.000 0.190 150 S C -1.233 173.134 174.600 -0.388 0.000 1.100 150 S CA -0.570 57.329 58.200 -0.501 0.000 1.150 150 S CB -0.090 63.032 63.200 -0.130 0.000 1.302 150 S HN 0.764 nan 8.310 nan 0.000 0.417 151 S N 2.221 117.627 115.700 -0.490 0.000 2.537 151 S HA 0.416 4.885 4.470 -0.002 0.000 0.275 151 S C 1.531 176.136 174.600 0.009 0.000 1.272 151 S CA -0.066 58.099 58.200 -0.059 0.000 1.050 151 S CB 0.841 64.160 63.200 0.199 0.000 0.961 151 S HN 0.779 nan 8.310 nan 0.000 0.496 152 T N 3.093 117.673 114.554 0.043 0.000 2.894 152 T HA -0.042 4.307 4.350 -0.002 0.000 0.258 152 T C 2.083 176.822 174.700 0.065 0.000 1.043 152 T CA 0.999 63.126 62.100 0.046 0.000 1.141 152 T CB -0.618 68.276 68.868 0.044 0.000 0.873 152 T HN 0.508 nan 8.240 nan 0.000 0.449 153 S N 0.889 116.640 115.700 0.084 0.000 2.378 153 S HA -0.161 4.307 4.470 -0.002 0.000 0.229 153 S C 1.681 176.337 174.600 0.094 0.000 1.052 153 S CA 1.197 59.450 58.200 0.090 0.000 1.084 153 S CB -0.902 62.364 63.200 0.109 0.000 0.950 153 S HN 0.841 nan 8.310 nan 0.000 0.440 154 c N 2.782 121.456 118.600 0.123 0.000 2.703 154 c HA 0.103 4.672 4.570 -0.002 0.000 0.411 154 c C 1.000 175.151 174.090 0.101 0.000 1.290 154 c CA -0.294 56.113 56.329 0.130 0.000 2.054 154 c CB -0.783 41.845 42.510 0.196 0.000 2.732 154 c HN 0.768 nan 8.230 nan 0.000 0.650 155 D N 1.129 121.543 120.400 0.023 0.000 3.028 155 D HA -0.256 4.383 4.640 -0.002 0.000 0.218 155 D C 0.566 176.874 176.300 0.012 0.000 1.190 155 D CA 1.890 55.899 54.000 0.015 0.000 0.875 155 D CB -0.703 40.106 40.800 0.014 0.000 1.080 155 D HN 0.897 nan 8.370 nan 0.000 0.390 156 K N -0.158 120.251 120.400 0.017 0.000 2.614 156 K HA 0.072 4.391 4.320 -0.002 0.000 0.190 156 K C -0.073 176.527 176.600 0.001 0.000 1.255 156 K CA -0.006 56.286 56.287 0.009 0.000 1.099 156 K CB 1.159 33.669 32.500 0.018 0.000 1.023 156 K HN 0.040 nan 8.250 nan 0.000 0.576 157 V N 1.752 121.671 119.914 0.008 0.000 2.425 157 V HA 0.078 4.197 4.120 -0.002 0.000 0.276 157 V C 0.343 176.415 176.094 -0.037 0.000 1.017 157 V CA 0.123 62.421 62.300 -0.004 0.000 1.062 157 V CB 0.263 32.102 31.823 0.026 0.000 0.997 157 V HN 0.411 nan 8.190 nan 0.000 0.476 158 N N 1.744 120.393 118.700 -0.085 0.000 2.171 158 N HA 0.138 4.876 4.740 -0.002 0.000 0.212 158 N C -0.021 175.457 175.510 -0.053 0.000 1.184 158 N CA -0.098 52.912 53.050 -0.068 0.000 0.888 158 N CB 0.175 38.618 38.487 -0.074 0.000 1.038 158 N HN 0.837 nan 8.380 nan 0.000 0.517 159 H N 0.463 119.336 119.070 -0.328 0.000 3.108 159 H HA 0.706 5.261 4.556 -0.002 0.000 0.329 159 H C -1.325 173.806 175.328 -0.328 0.000 0.978 159 H CA -1.108 54.711 56.048 -0.381 0.000 1.413 159 H CB 1.099 30.477 29.762 -0.640 0.000 1.670 159 H HN 0.272 nan 8.280 nan 0.000 0.512 160 A N 4.480 127.058 122.820 -0.404 0.000 2.366 160 A HA 0.639 4.958 4.320 -0.002 0.000 0.272 160 A C -0.208 176.986 177.584 -0.650 0.000 1.135 160 A CA 0.370 52.163 52.037 -0.407 0.000 0.804 160 A CB -0.102 18.816 19.000 -0.136 0.000 1.064 160 A HN 0.679 nan 8.150 nan 0.000 0.499 161 V N 0.213 119.742 119.914 -0.643 0.000 3.065 161 V HA 0.817 4.936 4.120 -0.002 0.000 0.312 161 V C -0.929 174.932 176.094 -0.389 0.000 1.412 161 V CA -0.935 61.038 62.300 -0.545 0.000 1.039 161 V CB 1.260 32.764 31.823 -0.532 0.000 1.077 161 V HN 0.898 nan 8.190 nan 0.000 0.473 162 L N 0.958 122.089 121.223 -0.153 0.000 2.385 162 L HA 0.928 5.267 4.340 -0.002 0.000 0.273 162 L C -0.025 177.023 176.870 0.297 0.000 0.990 162 L CA -0.366 54.531 54.840 0.093 0.000 0.821 162 L CB 1.576 43.676 42.059 0.069 0.000 1.279 162 L HN 1.149 nan 8.230 nan 0.000 0.412 163 A N 4.060 127.097 122.820 0.362 0.000 2.252 163 A HA 0.522 4.841 4.320 -0.002 0.000 0.309 163 A C 0.615 178.388 177.584 0.315 0.000 1.285 163 A CA -0.045 52.147 52.037 0.258 0.000 0.900 163 A CB 0.599 19.500 19.000 -0.165 0.000 1.157 163 A HN 1.004 nan 8.150 nan 0.000 0.536 164 V N 0.840 120.979 119.914 0.374 0.000 3.590 164 V HA 0.617 4.735 4.120 -0.002 0.000 0.265 164 V C 0.773 177.144 176.094 0.462 0.000 1.239 164 V CA 0.792 63.347 62.300 0.425 0.000 1.117 164 V CB -0.836 31.234 31.823 0.412 0.000 0.818 164 V HN 1.485 nan 8.190 nan 0.000 0.451 165 G N -0.209 108.848 108.800 0.428 0.000 2.325 165 G HA2 0.513 4.472 3.960 -0.002 0.000 0.295 165 G HA3 0.513 4.472 3.960 -0.002 0.000 0.295 165 G C -1.597 173.474 174.900 0.285 0.000 1.274 165 G CA -0.206 45.057 45.100 0.272 0.000 0.857 165 G HN 0.875 nan 8.290 nan 0.000 0.499 166 Y N -2.545 117.687 120.300 -0.113 0.000 2.670 166 Y HA 0.889 5.438 4.550 -0.002 0.000 0.334 166 Y C 0.469 176.120 175.900 -0.414 0.000 1.185 166 Y CA -0.348 57.519 58.100 -0.387 0.000 1.053 166 Y CB 1.261 39.291 38.460 -0.717 0.000 1.298 166 Y HN 1.659 nan 8.280 nan 0.000 0.459 167 G N 0.579 108.961 108.800 -0.696 0.000 3.074 167 G HA2 0.287 4.246 3.960 -0.002 0.000 0.127 167 G HA3 0.287 4.246 3.960 -0.002 0.000 0.127 167 G C -0.682 173.590 174.900 -1.046 0.000 1.216 167 G CA -0.451 44.205 45.100 -0.740 0.000 1.390 167 G HN 1.247 nan 8.290 nan 0.000 0.676 168 I N 2.336 122.933 120.570 0.045 0.000 2.770 168 I HA -0.091 4.078 4.170 -0.002 0.000 0.144 168 I C -1.751 174.407 176.117 0.069 0.000 0.891 168 I CA -0.500 60.837 61.300 0.061 0.000 2.752 168 I CB -1.300 36.755 38.000 0.092 0.000 0.585 168 I HN 0.215 nan 8.210 nan 0.000 0.353 169 P HA 0.260 nan 4.420 nan 0.000 0.271 169 P C -0.916 176.337 177.300 -0.078 0.000 1.218 169 P CA 0.260 63.270 63.100 -0.150 0.000 0.780 169 P CB 0.927 32.518 31.700 -0.182 0.000 0.901 170 Y N -1.569 118.664 120.300 -0.112 0.000 2.715 170 Y HA 0.734 5.283 4.550 -0.002 0.000 0.331 170 Y C -1.279 174.516 175.900 -0.176 0.000 1.197 170 Y CA -1.553 56.510 58.100 -0.063 0.000 1.079 170 Y CB 0.595 39.079 38.460 0.040 0.000 1.298 170 Y HN 0.316 nan 8.280 nan 0.000 0.477 171 W N 0.656 122.131 121.300 0.292 0.000 2.655 171 W HA 0.784 5.443 4.660 -0.001 0.000 0.358 171 W C -1.121 175.560 176.519 0.270 0.000 1.100 171 W CA -0.811 56.624 57.345 0.150 0.000 1.195 171 W CB 1.887 31.303 29.460 -0.073 0.000 1.403 171 W HN 0.344 nan 8.180 nan 0.000 0.589 172 I N 3.054 123.913 120.570 0.481 0.000 2.411 172 I HA 0.336 4.505 4.170 -0.002 0.000 0.284 172 I C -1.020 175.261 176.117 0.272 0.000 1.012 172 I CA -0.874 60.621 61.300 0.325 0.000 1.119 172 I CB 0.891 39.068 38.000 0.295 0.000 1.261 172 I HN -0.076 nan 8.210 nan 0.000 0.448 173 V N 6.255 126.211 119.914 0.070 0.000 2.638 173 V HA 0.321 4.439 4.120 -0.002 0.000 0.306 173 V C -0.039 176.008 176.094 -0.079 0.000 1.052 173 V CA -0.933 61.315 62.300 -0.087 0.000 0.885 173 V CB 2.270 33.715 31.823 -0.631 0.000 0.999 173 V HN 0.611 nan 8.190 nan 0.000 0.424 174 K N 4.361 124.695 120.400 -0.111 0.000 2.285 174 K HA 0.302 4.621 4.320 -0.002 0.000 0.286 174 K C -0.333 176.158 176.600 -0.182 0.000 1.072 174 K CA -0.128 55.830 56.287 -0.549 0.000 0.913 174 K CB 0.437 32.660 32.500 -0.463 0.000 1.067 174 K HN 0.845 nan 8.250 nan 0.000 0.479 175 N N 2.408 121.049 118.700 -0.099 0.000 2.417 175 N HA 0.013 4.752 4.740 -0.002 0.000 0.274 175 N C -0.101 175.234 175.510 -0.291 0.000 0.987 175 N CA -0.525 52.432 53.050 -0.155 0.000 0.912 175 N CB 1.010 39.378 38.487 -0.199 0.000 1.177 175 N HN 0.576 nan 8.380 nan 0.000 0.490 176 S N 3.167 118.684 115.700 -0.304 0.000 3.237 176 S HA -0.016 4.452 4.470 -0.002 0.000 0.255 176 S C -0.205 174.322 174.600 -0.123 0.000 1.127 176 S CA -0.439 57.571 58.200 -0.316 0.000 1.254 176 S CB -0.509 62.387 63.200 -0.506 0.000 1.022 176 S HN 0.595 nan 8.310 nan 0.000 0.477 177 W N 1.826 122.958 121.300 -0.278 0.000 2.817 177 W HA 0.570 5.229 4.660 -0.002 0.000 0.433 177 W C 1.060 177.503 176.519 -0.127 0.000 0.838 177 W CA -0.891 56.285 57.345 -0.283 0.000 2.356 177 W CB -0.986 28.188 29.460 -0.476 0.000 1.216 177 W HN 0.702 nan 8.180 nan 0.000 0.793 178 G N 2.207 111.047 108.800 0.068 0.000 2.750 178 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.686 178 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.686 178 G C -0.823 174.173 174.900 0.160 0.000 1.395 178 G CA -0.563 44.584 45.100 0.079 0.000 0.918 178 G HN 0.011 nan 8.290 nan 0.000 0.594 179 P HA -0.157 nan 4.420 nan 0.000 0.219 179 P C 1.292 178.703 177.300 0.186 0.000 1.146 179 P CA 1.541 64.739 63.100 0.164 0.000 0.808 179 P CB 0.123 31.896 31.700 0.122 0.000 0.779 180 Q N -1.803 118.100 119.800 0.172 0.000 2.472 180 Q HA -0.068 4.271 4.340 -0.002 0.000 0.208 180 Q C 0.845 176.965 176.000 0.200 0.000 0.958 180 Q CA 0.355 56.248 55.803 0.151 0.000 0.932 180 Q CB -0.483 28.320 28.738 0.108 0.000 1.007 180 Q HN 0.412 nan 8.270 nan 0.000 0.508 181 W N 1.456 122.821 121.300 0.108 0.000 2.215 181 W HA 0.394 5.053 4.660 -0.002 0.000 0.342 181 W C 1.210 177.822 176.519 0.155 0.000 1.237 181 W CA 1.203 58.633 57.345 0.141 0.000 1.283 181 W CB 0.463 30.075 29.460 0.252 0.000 1.131 181 W HN 0.376 nan 8.180 nan 0.000 0.606 182 G N 3.560 111.763 108.800 -0.996 0.000 2.661 182 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.327 182 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.327 182 G C 0.051 174.775 174.900 -0.293 0.000 1.320 182 G CA 0.924 45.452 45.100 -0.954 0.000 0.997 182 G HN 0.673 nan 8.290 nan 0.000 0.543 183 M N 1.953 121.543 119.600 -0.017 0.000 3.347 183 M HA 0.292 4.771 4.480 -0.002 0.000 0.260 183 M C 0.598 177.023 176.300 0.208 0.000 1.362 183 M CA 0.285 55.628 55.300 0.072 0.000 1.497 183 M CB -0.667 32.008 32.600 0.124 0.000 1.080 183 M HN 0.595 nan 8.290 nan 0.000 0.592 184 N N 1.408 120.214 118.700 0.176 0.000 2.740 184 N HA -0.194 4.544 4.740 -0.002 0.000 0.248 184 N C 0.710 176.456 175.510 0.394 0.000 1.062 184 N CA 0.230 53.428 53.050 0.245 0.000 0.704 184 N CB -0.921 37.684 38.487 0.198 0.000 0.968 184 N HN 1.047 nan 8.380 nan 0.000 0.547 185 G N -1.865 107.170 108.800 0.391 0.000 2.175 185 G HA2 -0.339 3.619 3.960 -0.002 0.000 0.244 185 G HA3 -0.339 3.619 3.960 -0.002 0.000 0.244 185 G C -0.214 174.817 174.900 0.219 0.000 0.982 185 G CA 0.524 45.815 45.100 0.318 0.000 0.641 185 G HN 0.508 nan 8.290 nan 0.000 0.527 186 Y N -0.429 120.106 120.300 0.392 0.000 2.587 186 Y HA 0.751 5.300 4.550 -0.002 0.000 0.337 186 Y C 0.340 176.565 175.900 0.542 0.000 1.065 186 Y CA -0.856 57.480 58.100 0.393 0.000 1.126 186 Y CB 1.615 40.199 38.460 0.207 0.000 1.279 186 Y HN 0.410 nan 8.280 nan 0.000 0.489 187 F N -0.659 119.542 119.950 0.419 0.000 2.668 187 F HA 0.757 5.283 4.527 -0.002 0.000 0.309 187 F C -2.475 173.478 175.800 0.254 0.000 1.117 187 F CA -1.370 56.771 58.000 0.234 0.000 0.951 187 F CB 0.929 39.800 39.000 -0.215 0.000 1.323 187 F HN 0.099 nan 8.300 nan 0.000 0.451 188 L N 3.365 124.753 121.223 0.274 0.000 2.305 188 L HA 0.590 4.929 4.340 -0.002 0.000 0.284 188 L C -0.777 176.281 176.870 0.314 0.000 1.013 188 L CA -0.729 54.215 54.840 0.173 0.000 0.819 188 L CB 1.517 43.566 42.059 -0.017 0.000 1.227 188 L HN 0.771 nan 8.230 nan 0.000 0.417 189 I N 2.555 123.312 120.570 0.312 0.000 2.406 189 I HA 0.283 4.451 4.170 -0.002 0.000 0.290 189 I C 0.376 176.706 176.117 0.355 0.000 0.999 189 I CA -0.536 60.978 61.300 0.356 0.000 1.124 189 I CB 1.236 39.411 38.000 0.293 0.000 1.289 189 I HN 0.582 nan 8.210 nan 0.000 0.441 190 E N 6.975 127.330 120.200 0.257 0.000 2.765 190 E HA -0.121 4.228 4.350 -0.002 0.000 0.256 190 E C -0.294 176.441 176.600 0.226 0.000 0.935 190 E CA 0.579 57.099 56.400 0.199 0.000 0.954 190 E CB 0.509 30.277 29.700 0.112 0.000 0.908 190 E HN 0.462 nan 8.360 nan 0.000 0.500 191 R N 2.044 122.613 120.500 0.116 0.000 2.457 191 R HA 0.465 4.804 4.340 -0.002 0.000 0.284 191 R C 0.128 176.437 176.300 0.014 0.000 1.024 191 R CA 0.554 56.664 56.100 0.017 0.000 1.025 191 R CB 0.994 30.966 30.300 -0.546 0.000 1.063 191 R HN 0.713 nan 8.270 nan 0.000 0.493 199 M N 1.554 121.197 119.600 0.073 0.000 2.286 199 M HA 0.032 4.511 4.480 -0.002 0.000 0.365 199 M C 0.778 177.145 176.300 0.112 0.000 1.443 199 M CA 1.205 56.549 55.300 0.074 0.000 0.951 199 M CB -0.580 32.059 32.600 0.065 0.000 1.961 199 M HN 0.412 nan 8.290 nan 0.000 0.468 200 c N 4.486 123.171 118.600 0.142 0.000 4.268 200 c HA -0.129 4.440 4.570 -0.002 0.000 0.299 200 c C 1.494 175.726 174.090 0.236 0.000 1.429 200 c CA 0.874 57.338 56.329 0.225 0.000 2.018 200 c CB -2.908 39.839 42.510 0.395 0.000 1.277 200 c HN 1.611 nan 8.230 nan 0.000 0.767 201 G N -0.847 108.047 108.800 0.156 0.000 2.212 201 G HA2 -0.413 3.546 3.960 -0.002 0.000 0.266 201 G HA3 -0.413 3.546 3.960 -0.002 0.000 0.266 201 G C 0.862 175.853 174.900 0.153 0.000 0.978 201 G CA 0.648 45.833 45.100 0.140 0.000 0.632 201 G HN 1.343 nan 8.290 nan 0.000 0.537 202 L N -0.495 120.828 121.223 0.167 0.000 2.386 202 L HA -0.228 4.110 4.340 -0.002 0.000 0.221 202 L C 2.526 179.402 176.870 0.009 0.000 1.094 202 L CA 3.138 58.035 54.840 0.094 0.000 0.825 202 L CB -0.156 41.833 42.059 -0.116 0.000 0.895 202 L HN 0.960 nan 8.230 nan 0.000 0.449 203 A N -2.251 120.577 122.820 0.013 0.000 2.431 203 A HA 0.523 4.842 4.320 -0.002 0.000 0.239 203 A C 2.078 179.694 177.584 0.053 0.000 1.230 203 A CA 0.554 52.592 52.037 0.001 0.000 0.928 203 A CB -0.209 18.787 19.000 -0.007 0.000 1.006 203 A HN 0.477 nan 8.150 nan 0.000 0.520 204 A N -0.303 122.565 122.820 0.080 0.000 1.940 204 A HA -0.114 4.205 4.320 -0.002 0.000 0.219 204 A C 1.321 178.946 177.584 0.069 0.000 1.176 204 A CA 1.651 53.730 52.037 0.071 0.000 0.631 204 A CB -0.949 18.096 19.000 0.074 0.000 0.814 204 A HN 1.234 nan 8.150 nan 0.000 0.446 205 C N -2.709 116.643 119.300 0.088 0.000 3.421 205 C HA 0.774 5.233 4.460 -0.002 0.000 0.194 205 C C 0.305 175.357 174.990 0.102 0.000 1.418 205 C CA -1.049 58.016 59.018 0.077 0.000 1.226 205 C CB -1.183 26.591 27.740 0.056 0.000 1.875 205 C HN 0.673 nan 8.230 nan 0.000 0.561 206 A N 1.746 124.633 122.820 0.111 0.000 2.295 206 A HA 0.996 5.314 4.320 -0.002 0.000 0.318 206 A C 0.278 177.951 177.584 0.148 0.000 1.134 206 A CA 0.302 52.427 52.037 0.147 0.000 0.827 206 A CB 0.858 19.928 19.000 0.118 0.000 1.136 206 A HN 1.644 nan 8.150 nan 0.000 0.493 207 S N -0.691 115.139 115.700 0.216 0.000 2.703 207 S HA 0.800 5.269 4.470 -0.002 0.000 0.273 207 S C -0.989 173.817 174.600 0.344 0.000 1.178 207 S CA -0.264 58.066 58.200 0.216 0.000 0.838 207 S CB 0.762 64.101 63.200 0.230 0.000 1.178 207 S HN 2.000 nan 8.310 nan 0.000 0.494 208 Y N -2.238 118.086 120.300 0.040 0.000 2.677 208 Y HA 0.857 5.406 4.550 -0.002 0.000 0.334 208 Y C -3.533 171.968 175.900 -0.665 0.000 1.196 208 Y CA -2.097 55.860 58.100 -0.238 0.000 1.059 208 Y CB 0.879 39.254 38.460 -0.143 0.000 1.315 208 Y HN 0.622 nan 8.280 nan 0.000 0.455 209 P HA 0.421 nan 4.420 nan 0.000 0.285 209 P C -0.883 176.241 177.300 -0.294 0.000 1.269 209 P CA -0.316 62.335 63.100 -0.749 0.000 0.844 209 P CB 2.354 33.528 31.700 -0.877 0.000 1.094 210 I N 3.027 123.430 120.570 -0.279 0.000 2.428 210 I HA 0.207 4.376 4.170 -0.002 0.000 0.279 210 I C -1.495 174.543 176.117 -0.132 0.000 1.040 210 I CA -2.562 58.642 61.300 -0.160 0.000 1.171 210 I CB 1.317 39.218 38.000 -0.166 0.000 1.312 210 I HN 0.193 nan 8.210 nan 0.000 0.470 211 P HA 0.218 nan 4.420 nan 0.000 0.327 211 P C -0.166 177.121 177.300 -0.022 0.000 1.414 211 P CA 0.536 63.606 63.100 -0.049 0.000 0.823 211 P CB 0.844 32.520 31.700 -0.040 0.000 1.899 212 V N 0.000 119.913 119.914 -0.002 0.000 2.409 212 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 212 V CA 0.000 62.308 62.300 0.014 0.000 1.235 212 V CB 0.000 31.838 31.823 0.025 0.000 1.184 212 V HN 0.000 nan 8.190 nan 0.000 0.556