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 2g5v_1_A DATA FIRST_RESID 7 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.108 176.117 -0.015 0.000 1.063 7 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 7 I CB 0.000 37.958 38.000 -0.070 0.000 1.214 8 V N 4.204 124.121 119.914 0.006 0.000 2.435 8 V HA 0.709 4.829 4.120 -0.000 0.000 0.290 8 V C 1.110 177.209 176.094 0.009 0.000 1.030 8 V CA 0.560 62.860 62.300 0.001 0.000 0.881 8 V CB 1.434 33.261 31.823 0.008 0.000 0.983 8 V HN 1.134 nan 8.190 nan 0.000 0.445 9 G N 3.577 112.377 108.800 0.000 0.000 2.153 9 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.252 9 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.252 9 G C 0.505 175.421 174.900 0.027 0.000 0.994 9 G CA 0.311 45.411 45.100 0.001 0.000 0.698 9 G HN 1.283 nan 8.290 nan 0.000 0.521 10 G N -0.670 108.143 108.800 0.022 0.000 2.641 10 G HA2 0.859 4.819 3.960 -0.000 0.000 0.239 10 G HA3 0.859 4.819 3.960 -0.000 0.000 0.239 10 G C -0.302 174.662 174.900 0.107 0.000 1.402 10 G CA -0.356 44.765 45.100 0.034 0.000 1.046 10 G HN 1.375 nan 8.290 nan 0.000 0.565 11 Y N -3.558 116.723 120.300 -0.033 0.000 2.625 11 Y HA 0.643 5.193 4.550 -0.000 0.000 0.338 11 Y C -0.268 175.605 175.900 -0.045 0.000 1.123 11 Y CA -1.330 56.750 58.100 -0.033 0.000 1.046 11 Y CB 0.637 39.080 38.460 -0.028 0.000 1.299 11 Y HN 0.404 nan 8.280 nan 0.000 0.464 12 T N 1.844 116.441 114.554 0.071 0.000 2.784 12 T HA 0.066 4.416 4.350 -0.000 0.000 0.291 12 T C 0.877 175.592 174.700 0.026 0.000 0.942 12 T CA -0.163 61.931 62.100 -0.011 0.000 1.161 12 T CB 0.093 68.982 68.868 0.035 0.000 0.885 12 T HN 0.905 nan 8.240 nan 0.000 0.534 13 c N 2.848 121.363 118.600 -0.142 0.000 2.393 13 c HA 0.285 4.855 4.570 -0.000 0.000 0.276 13 c C 1.703 175.809 174.090 0.027 0.000 1.215 13 c CA 0.581 56.859 56.329 -0.086 0.000 1.743 13 c CB -1.606 40.788 42.510 -0.193 0.000 2.044 13 c HN 1.222 nan 8.230 nan 0.000 0.464 14 G N -1.065 107.731 108.800 -0.006 0.000 2.841 14 G HA2 0.451 4.411 3.960 -0.000 0.000 0.684 14 G HA3 0.451 4.411 3.960 -0.000 0.000 0.684 14 G C -0.554 174.342 174.900 -0.006 0.000 1.273 14 G CA -0.455 44.653 45.100 0.013 0.000 0.811 14 G HN 1.042 nan 8.290 nan 0.000 0.631 15 A N 1.485 124.310 122.820 0.009 0.000 2.561 15 A HA 0.484 4.804 4.320 -0.000 0.000 0.251 15 A C 1.382 178.968 177.584 0.004 0.000 1.062 15 A CA 1.340 53.387 52.037 0.016 0.000 0.761 15 A CB -0.652 18.365 19.000 0.027 0.000 0.986 15 A HN 2.171 nan 8.150 nan 0.000 0.510 16 N N 0.892 119.591 118.700 -0.002 0.000 2.741 16 N HA -0.170 4.570 4.740 -0.000 0.000 0.251 16 N C 0.586 176.073 175.510 -0.040 0.000 1.112 16 N CA 1.241 54.281 53.050 -0.016 0.000 0.750 16 N CB -1.525 36.965 38.487 0.004 0.000 1.119 16 N HN 0.679 nan 8.380 nan 0.000 0.561 17 T N -0.794 113.727 114.554 -0.055 0.000 3.113 17 T HA 0.116 4.466 4.350 -0.000 0.000 0.256 17 T C 0.670 175.307 174.700 -0.104 0.000 1.131 17 T CA 0.684 62.755 62.100 -0.049 0.000 1.074 17 T CB 0.476 69.331 68.868 -0.022 0.000 0.944 17 T HN 0.123 nan 8.240 nan 0.000 0.516 18 V N 3.547 123.337 119.914 -0.207 0.000 2.384 18 V HA 0.200 4.320 4.120 -0.000 0.000 0.257 18 V C -1.633 174.165 176.094 -0.493 0.000 0.969 18 V CA -1.475 60.548 62.300 -0.461 0.000 0.910 18 V CB 1.198 32.715 31.823 -0.510 0.000 1.150 18 V HN 0.125 nan 8.190 nan 0.000 0.481 19 P HA -0.172 nan 4.420 nan 0.000 0.223 19 P C 0.970 178.238 177.300 -0.055 0.000 1.144 19 P CA 1.403 64.438 63.100 -0.107 0.000 0.783 19 P CB 0.061 31.765 31.700 0.007 0.000 0.771 20 Y N -1.431 118.894 120.300 0.042 0.000 2.482 20 Y HA 0.395 4.946 4.550 0.001 0.000 0.270 20 Y C 1.194 177.133 175.900 0.065 0.000 1.152 20 Y CA -1.120 57.012 58.100 0.052 0.000 1.292 20 Y CB -1.286 37.200 38.460 0.044 0.000 1.070 20 Y HN -0.144 nan 8.280 nan 0.000 0.528 21 Q N 2.120 121.794 119.800 -0.210 0.000 2.297 21 Q HA 0.444 4.784 4.340 -0.000 0.000 0.267 21 Q C -1.144 174.941 176.000 0.142 0.000 1.006 21 Q CA -0.131 55.651 55.803 -0.035 0.000 0.896 21 Q CB 1.033 29.644 28.738 -0.211 0.000 1.186 21 Q HN 0.244 nan 8.270 nan 0.000 0.392 22 V N 3.088 123.130 119.914 0.213 0.000 2.960 22 V HA 0.614 4.734 4.120 -0.000 0.000 0.315 22 V C -0.697 175.568 176.094 0.285 0.000 1.087 22 V CA -0.794 61.636 62.300 0.215 0.000 0.982 22 V CB 2.231 34.129 31.823 0.126 0.000 1.039 22 V HN 0.833 nan 8.190 nan 0.000 0.437 23 S N 3.132 118.908 115.700 0.127 0.000 2.449 23 S HA 0.676 5.146 4.470 -0.000 0.000 0.310 23 S C -0.957 173.548 174.600 -0.158 0.000 1.096 23 S CA -0.607 57.598 58.200 0.008 0.000 1.095 23 S CB 0.571 63.561 63.200 -0.350 0.000 1.007 23 S HN 0.538 nan 8.310 nan 0.000 0.474 24 L N 5.139 126.137 121.223 -0.374 0.000 2.276 24 L HA 0.509 4.849 4.340 -0.000 0.000 0.286 24 L C 0.340 176.808 176.870 -0.670 0.000 1.061 24 L CA -0.645 53.848 54.840 -0.579 0.000 0.807 24 L CB 0.937 42.435 42.059 -0.935 0.000 1.177 24 L HN 0.634 nan 8.230 nan 0.000 0.429 25 N N 1.659 120.179 118.700 -0.301 0.000 2.354 25 N HA 0.260 5.000 4.740 -0.000 0.000 0.287 25 N C -0.509 174.927 175.510 -0.123 0.000 1.016 25 N CA -0.251 52.668 53.050 -0.219 0.000 0.871 25 N CB 2.121 40.431 38.487 -0.294 0.000 1.299 25 N HN 0.585 nan 8.380 nan 0.000 0.482 26 S N 1.374 116.901 115.700 -0.287 0.000 2.668 26 S HA 0.431 4.900 4.470 -0.000 0.000 0.244 26 S C 0.878 175.135 174.600 -0.570 0.000 1.140 26 S CA 0.120 58.066 58.200 -0.422 0.000 1.134 26 S CB -0.061 62.789 63.200 -0.584 0.000 0.954 26 S HN 0.898 nan 8.310 nan 0.000 0.490 27 G N 0.638 109.207 108.800 -0.386 0.000 2.201 27 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.212 27 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.212 27 G C -0.232 174.673 174.900 0.007 0.000 0.994 27 G CA 0.206 45.221 45.100 -0.140 0.000 0.644 27 G HN 1.410 nan 8.290 nan 0.000 0.508 28 Y N -2.433 117.843 120.300 -0.039 0.000 2.687 28 Y HA 0.677 5.227 4.550 -0.000 0.000 0.338 28 Y C -0.477 175.431 175.900 0.012 0.000 1.189 28 Y CA -1.436 56.644 58.100 -0.033 0.000 1.097 28 Y CB 0.064 38.504 38.460 -0.032 0.000 1.342 28 Y HN 0.433 nan 8.280 nan 0.000 0.461 29 H N 2.292 121.360 119.070 -0.003 0.000 2.848 29 H HA 0.345 4.901 4.556 -0.000 0.000 0.317 29 H C -0.087 175.304 175.328 0.106 0.000 1.046 29 H CA 0.271 56.253 56.048 -0.111 0.000 1.470 29 H CB 0.557 30.191 29.762 -0.213 0.000 1.483 29 H HN 0.662 nan 8.280 nan 0.000 0.548 30 F N 1.145 120.714 119.950 -0.634 0.000 2.831 30 F HA 0.453 4.980 4.527 -0.000 0.000 0.334 30 F C -0.602 174.966 175.800 -0.387 0.000 1.071 30 F CA -0.721 57.077 58.000 -0.337 0.000 1.172 30 F CB -0.017 38.909 39.000 -0.124 0.000 1.054 30 F HN 0.488 nan 8.300 nan 0.000 0.572 31 c N 0.380 118.290 118.600 -1.149 0.000 3.292 31 c HA 0.722 5.292 4.570 -0.000 0.000 0.338 31 c C 0.547 174.416 174.090 -0.369 0.000 1.323 31 c CA -0.585 55.402 56.329 -0.569 0.000 1.232 31 c CB 1.140 43.374 42.510 -0.461 0.000 1.517 31 c HN 0.712 nan 8.230 nan 0.000 0.470 32 G N -0.115 108.680 108.800 -0.007 0.000 2.613 32 G HA2 0.846 4.806 3.960 -0.000 0.000 0.303 32 G HA3 0.846 4.806 3.960 -0.000 0.000 0.303 32 G C -0.272 174.657 174.900 0.049 0.000 1.312 32 G CA 0.182 45.376 45.100 0.156 0.000 1.036 32 G HN 1.494 nan 8.290 nan 0.000 0.513 33 G N -1.855 107.011 108.800 0.109 0.000 2.559 33 G HA2 0.529 4.488 3.960 -0.000 0.000 0.291 33 G HA3 0.529 4.488 3.960 -0.000 0.000 0.291 33 G C -1.414 173.576 174.900 0.150 0.000 1.424 33 G CA -0.300 44.857 45.100 0.095 0.000 0.786 33 G HN 0.891 nan 8.290 nan 0.000 0.485 34 S N -0.605 115.189 115.700 0.156 0.000 2.557 34 S HA 0.512 4.982 4.470 -0.000 0.000 0.291 34 S C -0.863 173.843 174.600 0.177 0.000 1.116 34 S CA -0.495 57.829 58.200 0.206 0.000 0.992 34 S CB 1.731 65.042 63.200 0.185 0.000 1.028 34 S HN 0.734 nan 8.310 nan 0.000 0.484 35 L N 4.861 126.204 121.223 0.200 0.000 2.361 35 L HA 0.430 4.770 4.340 -0.000 0.000 0.278 35 L C 0.647 177.603 176.870 0.144 0.000 1.113 35 L CA 0.223 55.163 54.840 0.166 0.000 0.849 35 L CB 0.101 42.256 42.059 0.159 0.000 1.155 35 L HN 0.817 nan 8.230 nan 0.000 0.452 36 I N 1.051 121.703 120.570 0.137 0.000 3.941 36 I HA 0.418 4.588 4.170 -0.000 0.000 0.321 36 I C -0.138 176.038 176.117 0.098 0.000 1.284 36 I CA -0.171 61.186 61.300 0.096 0.000 1.226 36 I CB -0.088 37.956 38.000 0.074 0.000 1.045 36 I HN 0.700 nan 8.210 nan 0.000 0.420 37 N N -0.552 118.231 118.700 0.139 0.000 3.227 37 N HA 0.071 4.811 4.740 -0.000 0.000 0.241 37 N C 0.402 175.992 175.510 0.132 0.000 1.480 37 N CA -0.108 53.019 53.050 0.129 0.000 0.886 37 N CB 0.616 39.186 38.487 0.139 0.000 1.406 37 N HN -0.090 nan 8.380 nan 0.000 0.514 38 S N -1.158 114.603 115.700 0.101 0.000 2.465 38 S HA -0.211 4.258 4.470 -0.000 0.000 0.241 38 S C 0.684 175.309 174.600 0.040 0.000 1.000 38 S CA 1.319 59.559 58.200 0.067 0.000 0.964 38 S CB -0.537 62.692 63.200 0.047 0.000 0.763 38 S HN 0.648 nan 8.310 nan 0.000 0.512 39 Q N -1.326 118.513 119.800 0.064 0.000 2.189 39 Q HA 0.291 4.631 4.340 -0.000 0.000 0.223 39 Q C -1.049 174.768 176.000 -0.304 0.000 0.828 39 Q CA -0.213 55.522 55.803 -0.113 0.000 0.967 39 Q CB 0.576 29.228 28.738 -0.143 0.000 1.139 39 Q HN 0.635 nan 8.270 nan 0.000 0.497 40 W N 0.234 121.538 121.300 0.006 0.000 2.915 40 W HA 0.574 5.235 4.660 0.001 0.000 0.337 40 W C -0.868 175.663 176.519 0.020 0.000 1.102 40 W CA -0.667 56.680 57.345 0.004 0.000 1.224 40 W CB 1.472 30.922 29.460 -0.017 0.000 1.416 40 W HN -0.366 nan 8.180 nan 0.000 0.503 41 V N 2.985 123.070 119.914 0.285 0.000 2.735 41 V HA 0.565 4.685 4.120 -0.000 0.000 0.310 41 V C -0.744 175.473 176.094 0.204 0.000 1.061 41 V CA -1.121 61.295 62.300 0.193 0.000 0.913 41 V CB 1.956 33.849 31.823 0.116 0.000 1.005 41 V HN 0.290 nan 8.190 nan 0.000 0.428 42 V N 3.385 123.396 119.914 0.161 0.000 2.435 42 V HA 0.757 4.877 4.120 -0.000 0.000 0.290 42 V C 0.130 176.291 176.094 0.112 0.000 1.030 42 V CA 0.164 62.552 62.300 0.146 0.000 0.881 42 V CB 1.710 33.612 31.823 0.131 0.000 0.983 42 V HN 0.971 nan 8.190 nan 0.000 0.445 43 S N 2.924 118.678 115.700 0.091 0.000 2.903 43 S HA 0.878 5.348 4.470 -0.000 0.000 0.314 43 S C -0.630 173.967 174.600 -0.006 0.000 1.177 43 S CA 0.083 58.305 58.200 0.038 0.000 0.859 43 S CB 1.724 64.931 63.200 0.011 0.000 1.265 43 S HN 1.095 nan 8.310 nan 0.000 0.584 44 A N 0.609 123.378 122.820 -0.086 0.000 2.310 44 A HA 0.738 5.058 4.320 -0.000 0.000 0.299 44 A C 1.157 178.603 177.584 -0.230 0.000 1.147 44 A CA 0.160 52.097 52.037 -0.166 0.000 0.818 44 A CB 0.409 19.239 19.000 -0.283 0.000 1.096 44 A HN 1.325 nan 8.150 nan 0.000 0.495 45 A N 1.142 123.767 122.820 -0.324 0.000 1.972 45 A HA -0.160 4.159 4.320 -0.000 0.000 0.219 45 A C 1.724 179.058 177.584 -0.416 0.000 1.169 45 A CA 1.755 53.471 52.037 -0.533 0.000 0.635 45 A CB -0.975 17.266 19.000 -1.266 0.000 0.810 45 A HN 1.084 nan 8.150 nan 0.000 0.446 46 H N -2.300 116.617 119.070 -0.255 0.000 2.563 46 H HA 0.009 4.564 4.556 -0.000 0.000 0.272 46 H C 1.195 176.581 175.328 0.097 0.000 1.005 46 H CA 1.150 57.214 56.048 0.027 0.000 1.171 46 H CB -0.549 29.295 29.762 0.137 0.000 1.351 46 H HN 0.402 nan 8.280 nan 0.000 0.602 47 c N 0.944 119.436 118.600 -0.178 0.000 2.697 47 c HA 0.089 4.659 4.570 -0.000 0.000 0.267 47 c C 0.885 175.059 174.090 0.140 0.000 1.278 47 c CA -0.685 55.656 56.329 0.019 0.000 1.708 47 c CB -2.052 40.434 42.510 -0.040 0.000 1.860 47 c HN 0.599 nan 8.230 nan 0.000 0.589 48 Y N 3.123 123.425 120.300 0.003 0.000 2.712 48 Y HA 0.294 4.844 4.550 0.000 0.000 0.333 48 Y C 0.308 176.195 175.900 -0.023 0.000 1.225 48 Y CA 1.070 59.175 58.100 0.009 0.000 1.499 48 Y CB 0.130 38.587 38.460 -0.005 0.000 1.288 48 Y HN 0.291 nan 8.280 nan 0.000 0.575 49 K N 3.078 122.773 120.400 -1.175 0.000 2.685 49 K HA 0.348 4.668 4.320 -0.000 0.000 0.290 49 K C -1.421 174.696 176.600 -0.805 0.000 1.018 49 K CA -0.679 55.014 56.287 -0.991 0.000 0.860 49 K CB 1.429 33.516 32.500 -0.688 0.000 1.498 49 K HN 0.659 nan 8.250 nan 0.000 0.390 50 S N -0.476 114.918 115.700 -0.509 0.000 2.652 50 S HA 0.519 4.988 4.470 -0.000 0.000 0.270 50 S C 0.115 174.583 174.600 -0.220 0.000 1.243 50 S CA 0.406 58.443 58.200 -0.271 0.000 0.999 50 S CB 1.233 64.344 63.200 -0.149 0.000 0.973 50 S HN 0.959 nan 8.310 nan 0.000 0.544 51 G N 1.130 109.848 108.800 -0.138 0.000 2.314 51 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.292 51 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.292 51 G C -0.196 174.633 174.900 -0.118 0.000 1.059 51 G CA -0.167 44.861 45.100 -0.119 0.000 0.982 51 G HN 0.580 nan 8.290 nan 0.000 0.505 52 I N -0.099 120.422 120.570 -0.082 0.000 2.395 52 I HA 0.320 4.489 4.170 -0.000 0.000 0.289 52 I C 0.608 176.699 176.117 -0.043 0.000 1.023 52 I CA -0.269 61.019 61.300 -0.021 0.000 1.350 52 I CB 1.606 39.628 38.000 0.037 0.000 1.409 52 I HN 0.308 nan 8.210 nan 0.000 0.507 53 Q N 5.756 125.518 119.800 -0.063 0.000 2.331 53 Q HA 0.452 4.792 4.340 -0.000 0.000 0.267 53 Q C -1.527 174.415 176.000 -0.098 0.000 1.006 53 Q CA -0.702 55.048 55.803 -0.088 0.000 0.818 53 Q CB 2.182 30.837 28.738 -0.138 0.000 1.276 53 Q HN 0.483 nan 8.270 nan 0.000 0.450 54 V N 4.859 124.739 119.914 -0.056 0.000 2.498 54 V HA 0.395 4.515 4.120 -0.000 0.000 0.279 54 V C -0.073 176.024 176.094 0.005 0.000 1.048 54 V CA -0.255 62.022 62.300 -0.039 0.000 0.967 54 V CB 1.205 33.021 31.823 -0.012 0.000 0.988 54 V HN 0.719 nan 8.190 nan 0.000 0.473 55 R N 5.025 125.522 120.500 -0.005 0.000 2.337 55 R HA 0.617 4.957 4.340 -0.000 0.000 0.319 55 R C -1.464 174.909 176.300 0.121 0.000 0.954 55 R CA -0.680 55.480 56.100 0.099 0.000 0.840 55 R CB 1.366 31.630 30.300 -0.060 0.000 1.164 55 R HN 0.468 nan 8.270 nan 0.000 0.472 56 L N 0.412 121.727 121.223 0.155 0.000 2.332 56 L HA 0.558 4.898 4.340 -0.000 0.000 0.269 56 L C 1.349 178.282 176.870 0.105 0.000 1.016 56 L CA -0.151 54.759 54.840 0.117 0.000 0.809 56 L CB 1.416 43.525 42.059 0.085 0.000 1.280 56 L HN 0.828 nan 8.230 nan 0.000 0.447 57 G N -0.411 108.444 108.800 0.091 0.000 2.198 57 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.260 57 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.260 57 G C 0.154 175.112 174.900 0.097 0.000 1.025 57 G CA -0.152 44.990 45.100 0.069 0.000 0.769 57 G HN 0.500 nan 8.290 nan 0.000 0.507 58 E N -0.519 119.779 120.200 0.162 0.000 2.313 58 E HA 0.453 4.802 4.350 -0.000 0.000 0.272 58 E C 0.667 177.456 176.600 0.315 0.000 1.038 58 E CA -0.129 56.391 56.400 0.199 0.000 0.863 58 E CB 1.798 31.571 29.700 0.122 0.000 1.060 58 E HN 0.306 nan 8.360 nan 0.000 0.402 59 D N 0.683 121.240 120.400 0.261 0.000 3.054 59 D HA -0.062 4.578 4.640 -0.000 0.000 0.209 59 D C -0.150 176.359 176.300 0.347 0.000 1.527 59 D CA -0.140 54.035 54.000 0.292 0.000 1.427 59 D CB 0.217 41.102 40.800 0.141 0.000 1.059 59 D HN 0.244 nan 8.370 nan 0.000 0.243 60 N N 1.338 120.144 118.700 0.177 0.000 2.402 60 N HA 0.069 4.809 4.740 -0.000 0.000 0.252 60 N C 1.217 176.734 175.510 0.011 0.000 1.118 60 N CA -0.052 53.071 53.050 0.121 0.000 0.945 60 N CB 0.505 39.038 38.487 0.077 0.000 1.147 60 N HN 0.451 nan 8.380 nan 0.000 0.495 61 I N 0.289 120.771 120.570 -0.146 0.000 3.176 61 I HA 0.012 4.182 4.170 -0.000 0.000 0.275 61 I C 0.543 176.565 176.117 -0.158 0.000 1.298 61 I CA 0.598 61.712 61.300 -0.310 0.000 1.445 61 I CB -0.106 37.463 38.000 -0.719 0.000 1.075 61 I HN 0.199 nan 8.210 nan 0.000 0.482 62 N N 0.753 119.410 118.700 -0.072 0.000 2.236 62 N HA 0.247 4.987 4.740 -0.000 0.000 0.196 62 N C -0.372 175.139 175.510 0.003 0.000 1.114 62 N CA 0.287 53.318 53.050 -0.032 0.000 0.859 62 N CB 1.590 40.069 38.487 -0.013 0.000 0.982 62 N HN 0.181 nan 8.380 nan 0.000 0.493 63 V N 1.132 121.056 119.914 0.017 0.000 2.638 63 V HA 0.302 4.422 4.120 -0.000 0.000 0.306 63 V C -0.013 176.112 176.094 0.051 0.000 1.052 63 V CA -0.891 61.429 62.300 0.033 0.000 0.885 63 V CB 2.656 34.498 31.823 0.030 0.000 0.999 63 V HN -0.299 nan 8.190 nan 0.000 0.424 64 V N 4.479 124.427 119.914 0.056 0.000 2.397 64 V HA 0.147 4.267 4.120 -0.000 0.000 0.262 64 V C 1.118 177.222 176.094 0.017 0.000 1.047 64 V CA 0.340 62.670 62.300 0.050 0.000 1.003 64 V CB 0.507 32.354 31.823 0.039 0.000 1.037 64 V HN 1.014 nan 8.190 nan 0.000 0.480 65 E N 3.540 123.748 120.200 0.014 0.000 2.447 65 E HA 0.228 4.578 4.350 -0.000 0.000 0.195 65 E C 1.672 178.266 176.600 -0.010 0.000 1.028 65 E CA 0.661 57.066 56.400 0.008 0.000 0.876 65 E CB 0.548 30.261 29.700 0.023 0.000 0.885 65 E HN 1.019 nan 8.360 nan 0.000 0.500 66 G N 1.269 110.048 108.800 -0.035 0.000 2.255 66 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.196 66 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.196 66 G C 0.594 175.459 174.900 -0.058 0.000 0.998 66 G CA -0.155 44.916 45.100 -0.049 0.000 0.656 66 G HN 0.130 nan 8.290 nan 0.000 0.490 67 N N 0.923 119.593 118.700 -0.049 0.000 2.200 67 N HA 0.219 4.959 4.740 -0.000 0.000 0.224 67 N C 0.041 175.515 175.510 -0.060 0.000 1.179 67 N CA 0.214 53.237 53.050 -0.043 0.000 0.877 67 N CB 0.863 39.343 38.487 -0.013 0.000 1.072 67 N HN 0.555 nan 8.380 nan 0.000 0.519 68 E N 0.827 120.956 120.200 -0.118 0.000 2.349 68 E HA 0.298 4.648 4.350 -0.000 0.000 0.262 68 E C -0.193 176.244 176.600 -0.271 0.000 1.088 68 E CA 0.022 56.324 56.400 -0.165 0.000 0.899 68 E CB 1.089 30.641 29.700 -0.246 0.000 1.044 68 E HN 0.004 nan 8.360 nan 0.000 0.420 69 Q N 1.204 120.901 119.800 -0.171 0.000 2.274 69 Q HA 0.359 4.699 4.340 -0.000 0.000 0.268 69 Q C -1.252 174.804 176.000 0.095 0.000 1.015 69 Q CA -0.239 55.487 55.803 -0.128 0.000 0.775 69 Q CB 1.508 30.227 28.738 -0.032 0.000 1.256 69 Q HN 0.486 nan 8.270 nan 0.000 0.442 70 F N 4.040 123.972 119.950 -0.031 0.000 2.388 70 F HA 0.570 5.097 4.527 -0.000 0.000 0.358 70 F C 0.090 175.866 175.800 -0.040 0.000 1.122 70 F CA -0.909 57.066 58.000 -0.040 0.000 1.056 70 F CB 1.046 40.020 39.000 -0.043 0.000 1.155 70 F HN 0.266 nan 8.300 nan 0.000 0.461 71 I N 2.324 122.976 120.570 0.137 0.000 2.499 71 I HA 0.204 4.374 4.170 -0.000 0.000 0.288 71 I C -0.359 175.761 176.117 0.004 0.000 1.048 71 I CA -0.570 60.759 61.300 0.048 0.000 1.062 71 I CB 2.194 40.204 38.000 0.016 0.000 1.238 71 I HN 0.423 nan 8.210 nan 0.000 0.426 72 S N 3.668 119.361 115.700 -0.012 0.000 2.576 72 S HA 0.482 4.952 4.470 -0.000 0.000 0.276 72 S C 0.300 174.868 174.600 -0.054 0.000 1.339 72 S CA -0.648 57.531 58.200 -0.035 0.000 1.039 72 S CB 1.231 64.410 63.200 -0.034 0.000 0.902 72 S HN 0.686 nan 8.310 nan 0.000 0.516 73 A N 1.747 124.533 122.820 -0.057 0.000 2.363 73 A HA 0.455 4.775 4.320 -0.000 0.000 0.270 73 A C 1.184 178.724 177.584 -0.073 0.000 1.121 73 A CA -0.327 51.667 52.037 -0.072 0.000 0.800 73 A CB 0.226 19.198 19.000 -0.046 0.000 1.052 73 A HN 0.892 nan 8.150 nan 0.000 0.493 74 S N 1.275 116.911 115.700 -0.107 0.000 2.483 74 S HA 0.207 4.677 4.470 -0.000 0.000 0.221 74 S C 0.532 175.094 174.600 -0.063 0.000 1.030 74 S CA 0.587 58.734 58.200 -0.088 0.000 0.925 74 S CB -0.026 63.105 63.200 -0.115 0.000 0.795 74 S HN 0.789 nan 8.310 nan 0.000 0.511 75 K N 0.225 120.580 120.400 -0.076 0.000 2.562 75 K HA 0.536 4.856 4.320 -0.000 0.000 0.267 75 K C -1.884 174.740 176.600 0.039 0.000 0.938 75 K CA -0.374 55.909 56.287 -0.007 0.000 0.840 75 K CB 2.034 34.535 32.500 0.002 0.000 1.390 75 K HN 0.096 nan 8.250 nan 0.000 0.428 76 S N 2.878 118.650 115.700 0.121 0.000 2.521 76 S HA 0.594 5.064 4.470 -0.000 0.000 0.295 76 S C -0.867 173.854 174.600 0.202 0.000 1.098 76 S CA -0.677 57.636 58.200 0.188 0.000 0.999 76 S CB 0.853 64.207 63.200 0.258 0.000 1.034 76 S HN 0.465 nan 8.310 nan 0.000 0.483 77 I N 2.939 123.648 120.570 0.233 0.000 2.448 77 I HA 0.312 4.482 4.170 -0.000 0.000 0.281 77 I C -0.640 175.636 176.117 0.265 0.000 1.027 77 I CA -0.702 60.733 61.300 0.225 0.000 1.111 77 I CB 1.574 39.714 38.000 0.233 0.000 1.236 77 I HN 0.256 nan 8.210 nan 0.000 0.452 78 V N 5.181 125.184 119.914 0.149 0.000 2.649 78 V HA 0.092 4.212 4.120 -0.000 0.000 0.292 78 V C 0.717 176.892 176.094 0.135 0.000 1.055 78 V CA -0.400 61.955 62.300 0.092 0.000 1.023 78 V CB 0.963 32.750 31.823 -0.059 0.000 0.992 78 V HN 0.598 nan 8.190 nan 0.000 0.480 79 H N 7.954 126.977 119.070 -0.078 0.000 3.064 79 H HA 0.007 4.563 4.556 -0.001 0.000 0.329 79 H C -1.355 173.902 175.328 -0.118 0.000 1.020 79 H CA -0.875 54.959 56.048 -0.357 0.000 1.402 79 H CB 1.529 30.890 29.762 -0.667 0.000 1.379 79 H HN 0.428 nan 8.280 nan 0.000 0.594 80 P HA -0.113 nan 4.420 nan 0.000 0.217 80 P C 0.770 178.111 177.300 0.068 0.000 1.148 80 P CA 1.054 64.099 63.100 -0.091 0.000 0.828 80 P CB 0.360 31.974 31.700 -0.143 0.000 0.783 81 S N -2.012 113.856 115.700 0.280 0.000 2.577 81 S HA 0.063 4.533 4.470 -0.000 0.000 0.219 81 S C 0.397 175.091 174.600 0.156 0.000 0.962 81 S CA -0.647 57.678 58.200 0.208 0.000 0.921 81 S CB -0.952 62.367 63.200 0.199 0.000 0.789 81 S HN 0.218 nan 8.310 nan 0.000 0.497 82 Y N 3.630 123.967 120.300 0.061 0.000 2.721 82 Y HA 0.070 4.620 4.550 -0.001 0.000 0.329 82 Y C 0.291 176.180 175.900 -0.018 0.000 1.211 82 Y CA 0.134 58.226 58.100 -0.013 0.000 1.512 82 Y CB 0.290 38.744 38.460 -0.010 0.000 1.249 82 Y HN 0.064 nan 8.280 nan 0.000 0.549 83 N N 4.075 122.401 118.700 -0.623 0.000 2.518 83 N HA 0.039 4.779 4.740 -0.000 0.000 0.254 83 N C 0.271 175.233 175.510 -0.913 0.000 0.979 83 N CA 0.206 52.899 53.050 -0.595 0.000 0.930 83 N CB 1.498 39.811 38.487 -0.289 0.000 1.152 83 N HN 0.842 nan 8.380 nan 0.000 0.505 84 S N 2.796 117.944 115.700 -0.921 0.000 2.447 84 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 84 S C 1.209 175.626 174.600 -0.304 0.000 1.006 84 S CA 0.725 58.574 58.200 -0.585 0.000 0.957 84 S CB -0.219 62.847 63.200 -0.224 0.000 0.773 84 S HN 0.652 nan 8.310 nan 0.000 0.507 85 N N 1.280 119.812 118.700 -0.280 0.000 2.171 85 N HA -0.067 4.673 4.740 -0.000 0.000 0.184 85 N C 1.698 177.052 175.510 -0.260 0.000 1.021 85 N CA 1.667 54.587 53.050 -0.216 0.000 0.854 85 N CB -0.153 38.232 38.487 -0.170 0.000 0.994 85 N HN 0.759 nan 8.380 nan 0.000 0.426 86 T N -1.845 112.542 114.554 -0.279 0.000 3.001 86 T HA 0.269 4.619 4.350 -0.000 0.000 0.251 86 T C 0.928 175.417 174.700 -0.352 0.000 1.040 86 T CA -0.189 61.728 62.100 -0.304 0.000 0.985 86 T CB 0.217 68.964 68.868 -0.201 0.000 1.011 86 T HN 0.160 nan 8.240 nan 0.000 0.509 87 L N 0.068 121.123 121.223 -0.281 0.000 4.496 87 L HA -0.166 4.174 4.340 -0.000 0.000 0.419 87 L C 0.099 176.996 176.870 0.044 0.000 1.139 87 L CA 0.179 54.966 54.840 -0.089 0.000 0.975 87 L CB -2.371 39.559 42.059 -0.215 0.000 2.099 87 L HN 0.408 nan 8.230 nan 0.000 0.818 88 N N 1.748 120.427 118.700 -0.035 0.000 2.513 88 N HA 0.170 4.910 4.740 -0.000 0.000 0.268 88 N C 0.576 176.133 175.510 0.079 0.000 1.180 88 N CA 1.041 54.111 53.050 0.034 0.000 0.948 88 N CB 0.217 38.697 38.487 -0.012 0.000 1.083 88 N HN 0.293 nan 8.380 nan 0.000 0.455 89 N N 0.508 119.256 118.700 0.080 0.000 2.780 89 N HA -0.206 4.534 4.740 -0.000 0.000 0.247 89 N C -1.579 173.907 175.510 -0.040 0.000 1.076 89 N CA 0.423 53.428 53.050 -0.075 0.000 0.688 89 N CB -1.016 37.350 38.487 -0.201 0.000 0.957 89 N HN 0.586 nan 8.380 nan 0.000 0.551 90 D N 1.276 121.699 120.400 0.039 0.000 2.551 90 D HA 0.371 5.011 4.640 -0.000 0.000 0.223 90 D C -0.386 175.812 176.300 -0.170 0.000 1.144 90 D CA 0.209 54.221 54.000 0.021 0.000 1.025 90 D CB 0.004 40.929 40.800 0.209 0.000 1.085 90 D HN 0.491 nan 8.370 nan 0.000 0.506 91 I N 1.814 122.207 120.570 -0.296 0.000 2.827 91 I HA 0.442 4.612 4.170 -0.000 0.000 0.298 91 I C -1.817 174.247 176.117 -0.089 0.000 1.235 91 I CA -0.876 60.287 61.300 -0.228 0.000 1.021 91 I CB 1.841 39.582 38.000 -0.431 0.000 1.259 91 I HN 0.143 nan 8.210 nan 0.000 0.427 92 M N 7.238 126.884 119.600 0.077 0.000 2.465 92 M HA 0.535 5.015 4.480 -0.000 0.000 0.284 92 M C -2.300 174.160 176.300 0.267 0.000 1.212 92 M CA -0.609 54.813 55.300 0.204 0.000 0.910 92 M CB 2.322 34.978 32.600 0.093 0.000 1.725 92 M HN 0.536 nan 8.290 nan 0.000 0.477 93 L N 4.251 125.663 121.223 0.315 0.000 2.334 93 L HA 0.670 5.010 4.340 -0.000 0.000 0.276 93 L C -1.123 175.950 176.870 0.338 0.000 1.014 93 L CA -0.709 54.309 54.840 0.297 0.000 0.815 93 L CB 2.146 44.306 42.059 0.168 0.000 1.268 93 L HN 0.651 nan 8.230 nan 0.000 0.428 94 I N 2.745 123.511 120.570 0.328 0.000 2.447 94 I HA 0.338 4.508 4.170 -0.000 0.000 0.287 94 I C -0.457 175.623 176.117 -0.063 0.000 1.023 94 I CA -0.614 60.772 61.300 0.144 0.000 1.083 94 I CB 2.061 40.110 38.000 0.082 0.000 1.245 94 I HN 0.493 nan 8.210 nan 0.000 0.434 95 K N 6.833 126.982 120.400 -0.418 0.000 2.156 95 K HA 0.588 4.908 4.320 -0.000 0.000 0.271 95 K C -0.924 175.387 176.600 -0.481 0.000 0.995 95 K CA -0.586 55.121 56.287 -0.966 0.000 0.890 95 K CB 1.129 32.819 32.500 -1.350 0.000 1.073 95 K HN 0.549 nan 8.250 nan 0.000 0.454 96 L N 4.649 125.615 121.223 -0.429 0.000 2.371 96 L HA 0.173 4.513 4.340 -0.000 0.000 0.272 96 L C 1.464 178.210 176.870 -0.207 0.000 1.124 96 L CA -0.240 54.462 54.840 -0.230 0.000 0.816 96 L CB 0.906 42.870 42.059 -0.158 0.000 1.129 96 L HN 0.746 nan 8.230 nan 0.000 0.448 97 K N 0.819 121.140 120.400 -0.132 0.000 2.147 97 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 97 K C 0.428 176.975 176.600 -0.087 0.000 1.049 97 K CA 1.092 57.318 56.287 -0.102 0.000 0.936 97 K CB 0.146 32.606 32.500 -0.066 0.000 0.722 97 K HN 0.780 nan 8.250 nan 0.000 0.446 98 S N -1.065 114.588 115.700 -0.077 0.000 2.549 98 S HA 0.629 5.099 4.470 -0.000 0.000 0.280 98 S C -0.725 173.840 174.600 -0.058 0.000 1.109 98 S CA -1.202 56.964 58.200 -0.057 0.000 0.905 98 S CB 2.078 65.257 63.200 -0.036 0.000 1.081 98 S HN 0.137 nan 8.310 nan 0.000 0.477 99 A N 1.633 124.426 122.820 -0.045 0.000 2.477 99 A HA 0.646 4.965 4.320 -0.000 0.000 0.246 99 A C 0.807 178.381 177.584 -0.016 0.000 1.078 99 A CA 0.000 52.019 52.037 -0.031 0.000 0.770 99 A CB -0.602 18.390 19.000 -0.013 0.000 1.011 99 A HN 1.655 nan 8.150 nan 0.000 0.494 100 A N 2.384 125.201 122.820 -0.006 0.000 2.386 100 A HA 0.525 4.845 4.320 -0.000 0.000 0.248 100 A C 0.642 178.231 177.584 0.008 0.000 1.082 100 A CA -0.133 51.907 52.037 0.004 0.000 0.789 100 A CB 0.065 19.076 19.000 0.019 0.000 1.025 100 A HN 0.935 nan 8.150 nan 0.000 0.490 101 S N 1.382 117.085 115.700 0.004 0.000 2.411 101 S HA 0.379 4.849 4.470 -0.000 0.000 0.294 101 S C -0.101 174.506 174.600 0.012 0.000 1.115 101 S CA -0.295 57.907 58.200 0.004 0.000 1.071 101 S CB -0.080 63.117 63.200 -0.006 0.000 0.967 101 S HN 0.484 nan 8.310 nan 0.000 0.488 102 L N 4.805 126.039 121.223 0.019 0.000 2.367 102 L HA 0.367 4.707 4.340 -0.000 0.000 0.275 102 L C 0.413 177.297 176.870 0.022 0.000 1.129 102 L CA -0.292 54.565 54.840 0.028 0.000 0.839 102 L CB 0.014 42.094 42.059 0.034 0.000 1.133 102 L HN 0.722 nan 8.230 nan 0.000 0.453 103 N N -0.814 117.901 118.700 0.025 0.000 3.344 103 N HA 0.165 4.905 4.740 -0.000 0.000 0.296 103 N C 0.346 175.871 175.510 0.025 0.000 1.571 103 N CA -0.265 52.796 53.050 0.020 0.000 0.844 103 N CB 0.571 39.064 38.487 0.011 0.000 1.718 103 N HN 0.301 nan 8.380 nan 0.000 0.589 104 S N -0.701 115.012 115.700 0.021 0.000 2.419 104 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 104 S C 1.241 175.855 174.600 0.023 0.000 1.016 104 S CA 0.850 59.064 58.200 0.023 0.000 0.974 104 S CB -0.407 62.804 63.200 0.018 0.000 0.786 104 S HN 0.576 nan 8.310 nan 0.000 0.492 105 R N -0.117 120.394 120.500 0.019 0.000 2.290 105 R HA 0.366 4.705 4.340 -0.000 0.000 0.197 105 R C -0.669 175.645 176.300 0.024 0.000 0.913 105 R CA 0.163 56.273 56.100 0.016 0.000 1.040 105 R CB 0.756 31.063 30.300 0.012 0.000 0.992 105 R HN 0.275 nan 8.270 nan 0.000 0.500 106 V N 1.091 121.024 119.914 0.033 0.000 2.385 106 V HA 0.600 4.719 4.120 -0.000 0.000 0.277 106 V C -0.805 175.326 176.094 0.062 0.000 1.012 106 V CA -0.745 61.583 62.300 0.047 0.000 0.832 106 V CB 1.240 33.086 31.823 0.037 0.000 1.028 106 V HN 0.175 nan 8.190 nan 0.000 0.436 107 A N 3.230 126.104 122.820 0.089 0.000 2.515 107 A HA 0.959 5.279 4.320 -0.000 0.000 0.296 107 A C 0.010 177.687 177.584 0.155 0.000 1.094 107 A CA -0.421 51.681 52.037 0.108 0.000 0.718 107 A CB 2.012 21.076 19.000 0.107 0.000 1.307 107 A HN 0.863 nan 8.150 nan 0.000 0.408 108 S N 0.097 115.871 115.700 0.123 0.000 2.632 108 S HA 0.674 5.144 4.470 -0.000 0.000 0.271 108 S C -0.273 174.376 174.600 0.083 0.000 1.260 108 S CA -0.346 57.924 58.200 0.117 0.000 1.010 108 S CB 1.024 64.273 63.200 0.082 0.000 0.965 108 S HN 1.215 nan 8.310 nan 0.000 0.534 109 I N 1.890 122.464 120.570 0.007 0.000 2.441 109 I HA 0.466 4.636 4.170 -0.000 0.000 0.295 109 I C 0.166 176.224 176.117 -0.099 0.000 0.994 109 I CA -0.337 60.862 61.300 -0.167 0.000 1.144 109 I CB 1.884 39.554 38.000 -0.549 0.000 1.314 109 I HN 0.945 nan 8.210 nan 0.000 0.445 110 S N 7.153 122.799 115.700 -0.090 0.000 2.576 110 S HA 0.511 4.981 4.470 -0.000 0.000 0.276 110 S C -0.020 174.549 174.600 -0.052 0.000 1.339 110 S CA -0.713 57.456 58.200 -0.051 0.000 1.039 110 S CB 0.490 63.666 63.200 -0.039 0.000 0.902 110 S HN 0.611 nan 8.310 nan 0.000 0.516 111 L N 2.806 124.014 121.223 -0.025 0.000 2.418 111 L HA 0.452 4.792 4.340 -0.000 0.000 0.265 111 L C -1.757 175.107 176.870 -0.009 0.000 1.143 111 L CA -2.284 52.552 54.840 -0.007 0.000 0.809 111 L CB 0.547 42.612 42.059 0.009 0.000 1.124 111 L HN 0.559 nan 8.230 nan 0.000 0.456 112 P HA 0.089 nan 4.420 nan 0.000 0.274 112 P C -0.048 177.250 177.300 -0.004 0.000 1.237 112 P CA -0.292 62.803 63.100 -0.009 0.000 0.793 112 P CB 0.967 32.662 31.700 -0.008 0.000 0.977 113 T N -3.119 111.427 114.554 -0.013 0.000 3.023 113 T HA 0.238 4.588 4.350 -0.000 0.000 0.253 113 T C 0.578 175.270 174.700 -0.014 0.000 1.038 113 T CA -0.060 62.033 62.100 -0.011 0.000 0.962 113 T CB -0.330 68.530 68.868 -0.013 0.000 1.018 113 T HN 0.637 nan 8.240 nan 0.000 0.521 114 S N -0.487 115.200 115.700 -0.021 0.000 2.567 114 S HA 0.527 4.997 4.470 -0.000 0.000 0.270 114 S C -0.733 173.842 174.600 -0.041 0.000 1.152 114 S CA -1.092 57.091 58.200 -0.028 0.000 0.835 114 S CB 0.632 63.814 63.200 -0.030 0.000 1.115 114 S HN 0.309 nan 8.310 nan 0.000 0.459 115 c N 2.224 120.793 118.600 -0.050 0.000 2.601 115 c HA 0.805 5.375 4.570 -0.000 0.000 0.409 115 c C 1.430 175.458 174.090 -0.105 0.000 1.293 115 c CA 0.013 56.294 56.329 -0.079 0.000 2.101 115 c CB -0.275 42.190 42.510 -0.075 0.000 2.639 115 c HN 1.071 nan 8.230 nan 0.000 0.592 116 A N 3.012 125.736 122.820 -0.160 0.000 2.351 116 A HA 0.590 4.910 4.320 -0.000 0.000 0.257 116 A C 0.483 177.964 177.584 -0.172 0.000 1.087 116 A CA -0.135 51.801 52.037 -0.168 0.000 0.798 116 A CB 0.247 19.117 19.000 -0.217 0.000 1.033 116 A HN 1.092 nan 8.150 nan 0.000 0.488 117 S N 0.661 116.285 115.700 -0.127 0.000 2.672 117 S HA 0.702 5.172 4.470 -0.000 0.000 0.276 117 S C 0.330 174.866 174.600 -0.107 0.000 1.207 117 S CA -0.189 57.950 58.200 -0.103 0.000 1.002 117 S CB 1.175 64.334 63.200 -0.068 0.000 0.998 117 S HN 1.805 nan 8.310 nan 0.000 0.542 118 A N 0.213 122.987 122.820 -0.078 0.000 2.498 118 A HA 0.549 4.868 4.320 -0.000 0.000 0.239 118 A C 1.482 179.033 177.584 -0.055 0.000 1.068 118 A CA 0.160 52.160 52.037 -0.061 0.000 0.766 118 A CB -1.267 17.713 19.000 -0.033 0.000 1.003 118 A HN 2.399 nan 8.150 nan 0.000 0.497 119 G N 1.165 109.932 108.800 -0.055 0.000 2.234 119 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.235 119 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.235 119 G C 0.532 175.400 174.900 -0.053 0.000 0.997 119 G CA 0.416 45.486 45.100 -0.050 0.000 0.623 119 G HN 1.238 nan 8.290 nan 0.000 0.514 120 T N 1.699 116.213 114.554 -0.066 0.000 2.888 120 T HA 0.442 4.791 4.350 -0.000 0.000 0.301 120 T C 0.335 175.000 174.700 -0.059 0.000 1.001 120 T CA 0.504 62.565 62.100 -0.064 0.000 1.147 120 T CB 1.510 70.326 68.868 -0.087 0.000 0.931 120 T HN 0.454 nan 8.240 nan 0.000 0.541 121 Q N 1.632 121.410 119.800 -0.037 0.000 2.288 121 Q HA 0.422 4.762 4.340 -0.000 0.000 0.254 121 Q C -0.937 175.052 176.000 -0.018 0.000 0.932 121 Q CA -0.115 55.675 55.803 -0.020 0.000 0.902 121 Q CB 0.398 29.139 28.738 0.005 0.000 1.203 121 Q HN 0.819 nan 8.270 nan 0.000 0.415 122 c N 2.413 121.006 118.600 -0.012 0.000 3.044 122 c HA 0.694 5.264 4.570 -0.000 0.000 0.315 122 c C -1.180 172.922 174.090 0.019 0.000 1.320 122 c CA -1.034 55.289 56.329 -0.009 0.000 1.582 122 c CB 1.220 43.708 42.510 -0.037 0.000 2.039 122 c HN 0.835 nan 8.230 nan 0.000 0.466 123 L N 2.088 123.328 121.223 0.029 0.000 2.305 123 L HA 0.723 5.062 4.340 -0.000 0.000 0.284 123 L C -0.874 176.011 176.870 0.025 0.000 1.013 123 L CA -0.032 54.838 54.840 0.050 0.000 0.819 123 L CB 0.387 42.498 42.059 0.086 0.000 1.227 123 L HN 0.578 nan 8.230 nan 0.000 0.417 124 I N 4.255 124.822 120.570 -0.005 0.000 2.441 124 I HA 0.645 4.815 4.170 -0.000 0.000 0.295 124 I C -0.227 175.857 176.117 -0.056 0.000 0.994 124 I CA -0.353 60.935 61.300 -0.020 0.000 1.144 124 I CB 1.937 39.923 38.000 -0.023 0.000 1.314 124 I HN 0.743 nan 8.210 nan 0.000 0.445 125 S N 3.283 118.946 115.700 -0.062 0.000 2.588 125 S HA 1.012 5.482 4.470 -0.000 0.000 0.275 125 S C -0.510 173.981 174.600 -0.182 0.000 1.130 125 S CA -0.713 57.381 58.200 -0.177 0.000 0.855 125 S CB 2.513 65.565 63.200 -0.247 0.000 1.116 125 S HN 1.133 nan 8.310 nan 0.000 0.472 126 G N -0.392 108.206 108.800 -0.337 0.000 2.313 126 G HA2 0.374 4.334 3.960 -0.000 0.000 0.296 126 G HA3 0.374 4.334 3.960 -0.000 0.000 0.296 126 G C -1.507 173.170 174.900 -0.372 0.000 1.356 126 G CA -0.801 44.126 45.100 -0.288 0.000 0.833 126 G HN 0.644 nan 8.290 nan 0.000 0.552 127 W N 1.282 122.555 121.300 -0.044 0.000 3.067 127 W HA 0.410 5.070 4.660 -0.000 0.000 0.417 127 W C 1.047 177.617 176.519 0.084 0.000 1.029 127 W CA -0.159 57.123 57.345 -0.104 0.000 1.992 127 W CB 0.867 30.050 29.460 -0.461 0.000 1.122 127 W HN 0.816 nan 8.180 nan 0.000 0.681 128 G N 1.253 110.234 108.800 0.301 0.000 2.653 128 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.265 128 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.265 128 G C 0.055 175.067 174.900 0.186 0.000 1.237 128 G CA -0.383 44.924 45.100 0.345 0.000 0.946 128 G HN 0.009 nan 8.290 nan 0.000 0.522 129 N N -1.110 117.589 118.700 -0.001 0.000 2.353 129 N HA 0.002 4.742 4.740 -0.000 0.000 0.248 129 N C 1.412 176.824 175.510 -0.164 0.000 1.240 129 N CA 0.857 53.655 53.050 -0.421 0.000 0.862 129 N CB 0.859 39.046 38.487 -0.501 0.000 1.086 129 N HN 0.465 nan 8.380 nan 0.000 0.453 130 T N -1.077 113.377 114.554 -0.166 0.000 3.092 130 T HA 0.255 4.605 4.350 -0.000 0.000 0.258 130 T C -0.007 174.651 174.700 -0.070 0.000 1.031 130 T CA -0.139 61.913 62.100 -0.081 0.000 0.925 130 T CB 0.090 68.926 68.868 -0.053 0.000 1.036 130 T HN 0.197 nan 8.240 nan 0.000 0.544 131 K N 1.294 121.636 120.400 -0.096 0.000 2.221 131 K HA 0.507 4.827 4.320 -0.000 0.000 0.258 131 K C 0.868 177.442 176.600 -0.042 0.000 0.944 131 K CA -0.503 55.747 56.287 -0.063 0.000 0.823 131 K CB 1.905 34.364 32.500 -0.069 0.000 1.113 131 K HN 0.047 nan 8.250 nan 0.000 0.431 132 S N 1.255 116.943 115.700 -0.020 0.000 2.377 132 S HA -0.052 4.418 4.470 -0.000 0.000 0.223 132 S C 0.637 175.235 174.600 -0.002 0.000 1.030 132 S CA 0.887 59.084 58.200 -0.004 0.000 0.970 132 S CB 0.205 63.407 63.200 0.003 0.000 0.830 132 S HN 0.531 nan 8.310 nan 0.000 0.473 133 S N -0.038 115.658 115.700 -0.007 0.000 2.733 133 S HA 0.633 5.103 4.470 -0.000 0.000 0.307 133 S C -0.113 174.482 174.600 -0.008 0.000 1.127 133 S CA 0.181 58.379 58.200 -0.002 0.000 1.097 133 S CB 0.337 63.538 63.200 0.002 0.000 1.003 133 S HN 1.021 nan 8.310 nan 0.000 0.477 134 G N 2.927 111.723 108.800 -0.008 0.000 2.342 134 G HA2 0.073 4.033 3.960 -0.000 0.000 0.220 134 G HA3 0.073 4.033 3.960 -0.000 0.000 0.220 134 G C -0.808 174.074 174.900 -0.031 0.000 1.243 134 G CA -0.273 44.821 45.100 -0.010 0.000 1.083 134 G HN 0.937 nan 8.290 nan 0.000 0.500 135 T N -0.117 114.413 114.554 -0.039 0.000 3.032 135 T HA 0.708 5.058 4.350 -0.000 0.000 0.312 135 T C -0.930 173.709 174.700 -0.102 0.000 1.078 135 T CA 0.394 62.437 62.100 -0.095 0.000 1.028 135 T CB 1.610 70.475 68.868 -0.005 0.000 1.091 135 T HN 1.668 nan 8.240 nan 0.000 0.457 136 S N 2.407 117.963 115.700 -0.241 0.000 2.599 136 S HA 0.514 4.984 4.470 -0.000 0.000 0.269 136 S C -1.953 172.498 174.600 -0.248 0.000 1.135 136 S CA -0.595 57.523 58.200 -0.136 0.000 1.027 136 S CB 0.355 63.515 63.200 -0.068 0.000 1.129 136 S HN 0.550 nan 8.310 nan 0.000 0.458 137 Y N 5.028 125.362 120.300 0.056 0.000 2.335 137 Y HA 0.492 5.041 4.550 -0.000 0.000 0.339 137 Y C -1.495 174.448 175.900 0.071 0.000 0.987 137 Y CA -1.500 56.644 58.100 0.074 0.000 1.140 137 Y CB 1.030 39.540 38.460 0.085 0.000 1.173 137 Y HN 0.497 nan 8.280 nan 0.000 0.486 138 P HA 0.141 nan 4.420 nan 0.000 0.276 138 P C -0.476 176.951 177.300 0.211 0.000 1.252 138 P CA -0.220 62.978 63.100 0.163 0.000 0.802 138 P CB 1.825 33.595 31.700 0.116 0.000 1.035 139 D N -0.626 119.876 120.400 0.169 0.000 2.324 139 D HA 0.036 4.676 4.640 -0.000 0.000 0.212 139 D C 0.769 177.229 176.300 0.266 0.000 0.984 139 D CA 0.750 54.841 54.000 0.152 0.000 0.885 139 D CB 0.379 41.233 40.800 0.089 0.000 0.996 139 D HN 0.264 nan 8.370 nan 0.000 0.505 140 V N -0.484 119.574 119.914 0.241 0.000 2.837 140 V HA 0.346 4.466 4.120 -0.000 0.000 0.310 140 V C 0.363 176.509 176.094 0.087 0.000 1.059 140 V CA -1.058 61.387 62.300 0.241 0.000 1.004 140 V CB 1.986 33.871 31.823 0.103 0.000 1.045 140 V HN -0.061 nan 8.190 nan 0.000 0.465 141 L N 3.071 124.220 121.223 -0.123 0.000 2.499 141 L HA 0.299 4.639 4.340 -0.000 0.000 0.273 141 L C 0.160 176.762 176.870 -0.447 0.000 1.195 141 L CA 0.190 54.605 54.840 -0.708 0.000 0.882 141 L CB 0.659 42.288 42.059 -0.717 0.000 1.133 141 L HN 0.786 nan 8.230 nan 0.000 0.483 142 K N 3.507 123.617 120.400 -0.484 0.000 2.156 142 K HA 0.458 4.778 4.320 -0.000 0.000 0.254 142 K C -0.879 175.458 176.600 -0.438 0.000 0.950 142 K CA -0.418 55.650 56.287 -0.365 0.000 0.849 142 K CB 1.951 34.307 32.500 -0.240 0.000 1.100 142 K HN 0.569 nan 8.250 nan 0.000 0.434 143 c N 1.561 119.796 118.600 -0.608 0.000 2.779 143 c HA 0.715 5.285 4.570 -0.000 0.000 0.314 143 c C -1.025 172.681 174.090 -0.639 0.000 1.231 143 c CA -0.786 55.128 56.329 -0.692 0.000 1.652 143 c CB 1.400 43.342 42.510 -0.946 0.000 2.198 143 c HN 0.753 nan 8.230 nan 0.000 0.483 144 L N 2.464 123.536 121.223 -0.251 0.000 2.543 144 L HA 0.472 4.812 4.340 -0.000 0.000 0.265 144 L C -1.099 175.849 176.870 0.129 0.000 0.945 144 L CA -0.157 54.693 54.840 0.017 0.000 0.869 144 L CB 1.135 43.217 42.059 0.037 0.000 1.294 144 L HN 0.623 nan 8.230 nan 0.000 0.405 145 K N 4.182 124.730 120.400 0.246 0.000 2.211 145 K HA 0.868 5.188 4.320 -0.000 0.000 0.275 145 K C -0.853 175.888 176.600 0.235 0.000 1.024 145 K CA -0.378 56.030 56.287 0.201 0.000 0.887 145 K CB 1.660 34.279 32.500 0.198 0.000 1.084 145 K HN 0.708 nan 8.250 nan 0.000 0.463 146 A N 4.407 127.303 122.820 0.126 0.000 2.520 146 A HA 0.585 4.905 4.320 -0.000 0.000 0.298 146 A C -2.804 174.730 177.584 -0.082 0.000 1.051 146 A CA -1.516 50.539 52.037 0.030 0.000 0.690 146 A CB 1.625 20.653 19.000 0.047 0.000 1.281 146 A HN 0.431 nan 8.150 nan 0.000 0.402 147 P HA 0.479 nan 4.420 nan 0.000 0.284 147 P C -0.562 176.676 177.300 -0.102 0.000 1.258 147 P CA -0.304 62.713 63.100 -0.138 0.000 0.824 147 P CB 0.966 32.569 31.700 -0.162 0.000 1.038 148 I N 2.414 122.949 120.570 -0.059 0.000 2.556 148 I HA 0.090 4.260 4.170 -0.000 0.000 0.284 148 I C 0.930 177.044 176.117 -0.006 0.000 1.114 148 I CA -0.218 61.081 61.300 -0.002 0.000 1.418 148 I CB 0.099 38.035 38.000 -0.106 0.000 1.394 148 I HN 0.127 nan 8.210 nan 0.000 0.552 149 L N 5.208 126.462 121.223 0.050 0.000 2.399 149 L HA 0.311 4.651 4.340 -0.000 0.000 0.265 149 L C 0.743 177.637 176.870 0.040 0.000 1.089 149 L CA -0.642 54.214 54.840 0.026 0.000 0.802 149 L CB 1.265 43.346 42.059 0.036 0.000 1.180 149 L HN 0.678 nan 8.230 nan 0.000 0.454 150 S N -0.876 114.837 115.700 0.022 0.000 2.573 150 S HA -0.003 4.467 4.470 -0.000 0.000 0.277 150 S C 0.526 175.154 174.600 0.047 0.000 1.346 150 S CA -0.658 57.556 58.200 0.023 0.000 1.034 150 S CB 0.813 64.021 63.200 0.014 0.000 0.879 150 S HN 0.579 nan 8.310 nan 0.000 0.528 151 D N 1.611 122.039 120.400 0.048 0.000 2.178 151 D HA -0.099 4.541 4.640 -0.000 0.000 0.202 151 D C 2.270 178.605 176.300 0.058 0.000 0.974 151 D CA 1.665 55.705 54.000 0.066 0.000 0.841 151 D CB -0.494 40.341 40.800 0.059 0.000 0.953 151 D HN 0.763 nan 8.370 nan 0.000 0.478 152 S N 0.835 116.560 115.700 0.041 0.000 2.368 152 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 152 S C 2.181 176.802 174.600 0.035 0.000 1.030 152 S CA 1.677 59.898 58.200 0.035 0.000 0.999 152 S CB -0.548 62.666 63.200 0.023 0.000 0.844 152 S HN 0.279 nan 8.310 nan 0.000 0.459 153 S N 0.625 116.345 115.700 0.032 0.000 2.402 153 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 153 S C 2.117 176.741 174.600 0.040 0.000 1.021 153 S CA 0.762 58.978 58.200 0.026 0.000 0.974 153 S CB -1.334 61.878 63.200 0.019 0.000 0.800 153 S HN 0.681 nan 8.310 nan 0.000 0.484 154 c N 2.176 120.818 118.600 0.070 0.000 2.462 154 c HA 0.092 4.661 4.570 -0.000 0.000 0.278 154 c C 2.709 176.887 174.090 0.146 0.000 1.253 154 c CA 1.131 57.528 56.329 0.113 0.000 1.713 154 c CB -1.153 41.425 42.510 0.114 0.000 2.049 154 c HN 0.651 nan 8.230 nan 0.000 0.477 155 K N 0.476 120.944 120.400 0.114 0.000 2.211 155 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 155 K C 2.156 178.808 176.600 0.087 0.000 1.050 155 K CA 1.527 57.886 56.287 0.120 0.000 0.945 155 K CB -0.152 32.403 32.500 0.091 0.000 0.732 155 K HN 0.431 nan 8.250 nan 0.000 0.451 156 S N 0.714 116.441 115.700 0.046 0.000 2.406 156 S HA -0.053 4.417 4.470 -0.000 0.000 0.228 156 S C 2.005 176.581 174.600 -0.040 0.000 1.020 156 S CA 0.973 59.178 58.200 0.009 0.000 0.965 156 S CB 0.026 63.226 63.200 0.000 0.000 0.798 156 S HN 0.412 nan 8.310 nan 0.000 0.488 157 A N 0.077 122.845 122.820 -0.086 0.000 1.970 157 A HA 0.118 4.438 4.320 -0.000 0.000 0.216 157 A C 0.374 177.653 177.584 -0.508 0.000 1.170 157 A CA 0.754 52.600 52.037 -0.317 0.000 0.645 157 A CB -0.244 18.516 19.000 -0.400 0.000 0.816 157 A HN 0.540 nan 8.150 nan 0.000 0.447 158 Y N -0.424 119.910 120.300 0.056 0.000 2.658 158 Y HA 0.340 4.890 4.550 -0.000 0.000 0.362 158 Y C -2.709 173.256 175.900 0.109 0.000 1.017 158 Y CA -2.879 55.292 58.100 0.118 0.000 1.134 158 Y CB 0.313 38.897 38.460 0.207 0.000 1.144 158 Y HN 0.096 nan 8.280 nan 0.000 0.655 159 P HA 0.009 nan 4.420 nan 0.000 0.261 159 P C 0.981 178.352 177.300 0.118 0.000 1.183 159 P CA 1.514 64.679 63.100 0.108 0.000 0.761 159 P CB 0.605 32.342 31.700 0.060 0.000 0.785 160 G N 3.038 111.899 108.800 0.101 0.000 2.168 160 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.257 160 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.257 160 G C 0.672 175.627 174.900 0.091 0.000 0.997 160 G CA 0.240 45.388 45.100 0.079 0.000 0.708 160 G HN 0.605 nan 8.290 nan 0.000 0.520 161 Q N -1.303 118.592 119.800 0.159 0.000 2.245 161 Q HA 0.298 4.638 4.340 -0.000 0.000 0.250 161 Q C 0.643 176.787 176.000 0.240 0.000 0.830 161 Q CA -0.203 55.703 55.803 0.172 0.000 0.950 161 Q CB 0.985 29.886 28.738 0.271 0.000 1.124 161 Q HN 0.498 nan 8.270 nan 0.000 0.502 162 I N 2.511 123.218 120.570 0.228 0.000 2.342 162 I HA 0.169 4.339 4.170 -0.000 0.000 0.291 162 I C 0.827 177.026 176.117 0.136 0.000 1.010 162 I CA 0.136 61.556 61.300 0.200 0.000 1.308 162 I CB 0.911 39.012 38.000 0.168 0.000 1.400 162 I HN 0.044 nan 8.210 nan 0.000 0.488 163 T N 1.105 115.737 114.554 0.130 0.000 2.937 163 T HA 0.286 4.636 4.350 -0.000 0.000 0.283 163 T C 1.155 175.911 174.700 0.093 0.000 1.012 163 T CA -0.204 61.952 62.100 0.093 0.000 0.997 163 T CB 1.359 70.275 68.868 0.079 0.000 1.136 163 T HN 0.562 nan 8.240 nan 0.000 0.551 164 S N 0.204 115.943 115.700 0.066 0.000 2.507 164 S HA -0.065 4.405 4.470 -0.000 0.000 0.235 164 S C 1.013 175.657 174.600 0.074 0.000 0.988 164 S CA 0.266 58.501 58.200 0.057 0.000 0.944 164 S CB -0.673 62.540 63.200 0.022 0.000 0.762 164 S HN 0.699 nan 8.310 nan 0.000 0.526 165 N N 0.939 119.698 118.700 0.098 0.000 2.276 165 N HA 0.362 5.101 4.740 -0.000 0.000 0.212 165 N C -0.391 175.251 175.510 0.220 0.000 1.127 165 N CA 0.279 53.423 53.050 0.156 0.000 0.834 165 N CB 0.206 38.804 38.487 0.185 0.000 1.014 165 N HN 0.541 nan 8.380 nan 0.000 0.491 166 M N 0.184 119.899 119.600 0.191 0.000 2.550 166 M HA 0.480 4.960 4.480 -0.000 0.000 0.292 166 M C -1.289 175.141 176.300 0.217 0.000 1.221 166 M CA -1.043 54.348 55.300 0.152 0.000 0.873 166 M CB 2.664 35.326 32.600 0.103 0.000 1.727 166 M HN -0.039 nan 8.290 nan 0.000 0.459 167 F N -0.942 119.045 119.950 0.062 0.000 2.645 167 F HA 0.854 5.381 4.527 -0.000 0.000 0.310 167 F C -1.667 174.179 175.800 0.077 0.000 1.102 167 F CA -1.199 56.836 58.000 0.058 0.000 0.952 167 F CB 0.860 39.897 39.000 0.061 0.000 1.326 167 F HN 0.545 nan 8.300 nan 0.000 0.456 168 c N 2.181 120.920 118.600 0.232 0.000 2.397 168 c HA 1.003 5.573 4.570 -0.000 0.000 0.343 168 c C 0.100 174.372 174.090 0.303 0.000 1.188 168 c CA -0.030 56.384 56.329 0.141 0.000 1.992 168 c CB 0.726 43.289 42.510 0.088 0.000 2.358 168 c HN 1.139 nan 8.230 nan 0.000 0.518 169 A N 1.493 124.479 122.820 0.277 0.000 2.549 169 A HA 0.978 5.298 4.320 -0.000 0.000 0.297 169 A C -0.212 177.440 177.584 0.114 0.000 1.061 169 A CA 0.395 52.530 52.037 0.164 0.000 0.690 169 A CB 1.257 20.294 19.000 0.062 0.000 1.287 169 A HN 2.209 nan 8.150 nan 0.000 0.402 170 G N -0.346 108.415 108.800 -0.066 0.000 2.260 170 G HA2 0.392 4.352 3.960 -0.000 0.000 0.250 170 G HA3 0.392 4.352 3.960 -0.000 0.000 0.250 170 G C -1.829 172.842 174.900 -0.382 0.000 1.340 170 G CA -0.395 44.656 45.100 -0.082 0.000 1.056 170 G HN 1.309 nan 8.290 nan 0.000 0.471 171 Y N 0.376 120.711 120.300 0.058 0.000 2.373 171 Y HA 0.582 5.132 4.550 0.000 0.000 0.336 171 Y C 1.392 177.311 175.900 0.032 0.000 0.979 171 Y CA -0.892 57.233 58.100 0.041 0.000 1.080 171 Y CB 1.837 40.318 38.460 0.035 0.000 1.190 171 Y HN 0.426 nan 8.280 nan 0.000 0.446 172 L N 1.926 123.225 121.223 0.127 0.000 2.275 172 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 172 L C 2.173 179.089 176.870 0.078 0.000 1.119 172 L CA 1.167 56.052 54.840 0.075 0.000 0.790 172 L CB -0.080 42.003 42.059 0.039 0.000 0.919 172 L HN 0.739 nan 8.230 nan 0.000 0.443 173 E N 1.068 121.334 120.200 0.110 0.000 2.347 173 E HA 0.042 4.391 4.350 -0.000 0.000 0.196 173 E C 0.999 177.634 176.600 0.059 0.000 1.008 173 E CA 0.824 57.268 56.400 0.072 0.000 0.852 173 E CB -0.015 29.726 29.700 0.068 0.000 0.783 173 E HN 0.329 nan 8.360 nan 0.000 0.505 174 G N -0.390 108.462 108.800 0.086 0.000 2.756 174 G HA2 0.056 4.016 3.960 -0.000 0.000 0.678 174 G HA3 0.056 4.016 3.960 -0.000 0.000 0.678 174 G C 0.667 175.587 174.900 0.034 0.000 1.349 174 G CA 0.367 45.505 45.100 0.063 0.000 0.847 174 G HN 0.961 nan 8.290 nan 0.000 0.548 175 G N -1.163 107.651 108.800 0.024 0.000 2.279 175 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.223 175 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.223 175 G C 0.264 175.159 174.900 -0.009 0.000 1.015 175 G CA 1.317 46.412 45.100 -0.007 0.000 0.621 175 G HN 1.381 nan 8.290 nan 0.000 0.506 176 K N 0.676 121.089 120.400 0.023 0.000 2.426 176 K HA 0.636 4.956 4.320 -0.000 0.000 0.254 176 K C -1.500 175.195 176.600 0.159 0.000 0.936 176 K CA -0.696 55.627 56.287 0.061 0.000 0.801 176 K CB 2.351 34.836 32.500 -0.025 0.000 1.139 176 K HN 0.187 nan 8.250 nan 0.000 0.424 177 D N 0.478 120.953 120.400 0.125 0.000 2.798 177 D HA 0.081 4.720 4.640 -0.000 0.000 0.265 177 D C -1.000 175.366 176.300 0.110 0.000 1.223 177 D CA -0.325 53.758 54.000 0.137 0.000 0.743 177 D CB 1.368 42.232 40.800 0.107 0.000 1.276 177 D HN 0.412 nan 8.370 nan 0.000 0.421 178 S N -0.187 115.593 115.700 0.135 0.000 2.681 178 S HA 0.787 5.257 4.470 -0.000 0.000 0.270 178 S C 0.179 174.826 174.600 0.079 0.000 1.209 178 S CA -0.385 57.886 58.200 0.118 0.000 0.988 178 S CB 1.496 64.808 63.200 0.187 0.000 1.006 178 S HN 0.782 nan 8.310 nan 0.000 0.558 179 c N -0.616 118.038 118.600 0.090 0.000 3.251 179 c HA 0.413 4.983 4.570 -0.000 0.000 0.376 179 c C -1.336 172.839 174.090 0.142 0.000 1.791 179 c CA -0.570 55.813 56.329 0.089 0.000 1.163 179 c CB 0.634 43.179 42.510 0.058 0.000 2.128 179 c HN 0.929 nan 8.230 nan 0.000 0.429 180 Q N 0.803 120.697 119.800 0.157 0.000 2.247 180 Q HA 0.351 4.691 4.340 -0.000 0.000 0.288 180 Q C 0.971 177.178 176.000 0.345 0.000 1.079 180 Q CA 1.566 57.510 55.803 0.235 0.000 0.932 180 Q CB 0.062 28.949 28.738 0.248 0.000 1.133 180 Q HN 1.519 nan 8.270 nan 0.000 0.377 181 G N 3.496 112.494 108.800 0.331 0.000 2.238 181 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 181 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 181 G C 0.441 175.576 174.900 0.392 0.000 0.996 181 G CA 0.075 45.416 45.100 0.401 0.000 0.632 181 G HN 0.572 nan 8.290 nan 0.000 0.503 182 D N 1.163 121.734 120.400 0.285 0.000 2.348 182 D HA 0.188 4.828 4.640 -0.000 0.000 0.211 182 D C 1.290 177.708 176.300 0.197 0.000 0.998 182 D CA 0.683 54.821 54.000 0.231 0.000 0.873 182 D CB 0.133 41.032 40.800 0.165 0.000 0.925 182 D HN 0.350 nan 8.370 nan 0.000 0.524 183 S N -0.240 115.582 115.700 0.204 0.000 2.599 183 S HA 0.229 4.699 4.470 -0.000 0.000 0.303 183 S C 1.592 176.226 174.600 0.056 0.000 1.267 183 S CA 0.904 59.213 58.200 0.183 0.000 1.055 183 S CB 0.733 64.126 63.200 0.321 0.000 0.790 183 S HN 0.499 nan 8.310 nan 0.000 0.500 184 G N 2.247 111.063 108.800 0.027 0.000 2.225 184 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.254 184 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.254 184 G C 0.456 175.397 174.900 0.068 0.000 0.988 184 G CA 0.025 45.121 45.100 -0.007 0.000 0.625 184 G HN 1.150 nan 8.290 nan 0.000 0.527 185 G N 0.902 109.768 108.800 0.111 0.000 2.651 185 G HA2 0.567 4.527 3.960 -0.000 0.000 0.260 185 G HA3 0.567 4.527 3.960 -0.000 0.000 0.260 185 G C -1.773 173.214 174.900 0.144 0.000 1.216 185 G CA -0.127 45.053 45.100 0.132 0.000 0.913 185 G HN 0.387 nan 8.290 nan 0.000 0.535 186 P HA 0.330 nan 4.420 nan 0.000 0.282 186 P C -0.883 176.483 177.300 0.110 0.000 1.249 186 P CA -0.392 62.805 63.100 0.162 0.000 0.806 186 P CB 1.909 33.784 31.700 0.291 0.000 0.984 187 V N 3.471 123.426 119.914 0.069 0.000 2.398 187 V HA 0.176 4.296 4.120 -0.000 0.000 0.282 187 V C 0.147 176.253 176.094 0.020 0.000 1.014 187 V CA -0.631 61.665 62.300 -0.005 0.000 0.838 187 V CB 1.796 33.565 31.823 -0.089 0.000 1.018 187 V HN 0.278 nan 8.190 nan 0.000 0.432 188 V N 3.992 123.915 119.914 0.015 0.000 2.435 188 V HA 0.522 4.642 4.120 -0.000 0.000 0.290 188 V C -0.179 175.903 176.094 -0.021 0.000 1.030 188 V CA -0.283 62.000 62.300 -0.028 0.000 0.881 188 V CB 1.711 33.499 31.823 -0.058 0.000 0.983 188 V HN 0.965 nan 8.190 nan 0.000 0.445 189 c N 2.554 121.128 118.600 -0.044 0.000 2.431 189 c HA 0.536 5.106 4.570 -0.000 0.000 0.321 189 c C 0.831 174.893 174.090 -0.046 0.000 1.202 189 c CA -0.858 55.444 56.329 -0.045 0.000 1.398 189 c CB 0.639 43.104 42.510 -0.075 0.000 2.047 189 c HN 0.999 nan 8.230 nan 0.000 0.465 190 S N 1.228 116.910 115.700 -0.031 0.000 3.614 190 S HA -0.117 4.353 4.470 -0.000 0.000 0.360 190 S C 1.243 175.824 174.600 -0.031 0.000 1.023 190 S CA 1.701 59.885 58.200 -0.028 0.000 1.114 190 S CB -1.472 61.707 63.200 -0.035 0.000 0.907 190 S HN 2.501 nan 8.310 nan 0.000 0.470 191 G N -0.584 108.197 108.800 -0.033 0.000 2.155 191 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.257 191 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.257 191 G C -0.184 174.666 174.900 -0.083 0.000 0.983 191 G CA 0.780 45.851 45.100 -0.048 0.000 0.676 191 G HN 0.573 nan 8.290 nan 0.000 0.528 192 K N -0.570 119.780 120.400 -0.085 0.000 2.318 192 K HA 0.591 4.911 4.320 -0.000 0.000 0.249 192 K C -0.499 176.042 176.600 -0.097 0.000 0.942 192 K CA -1.337 54.898 56.287 -0.088 0.000 0.808 192 K CB 2.223 34.689 32.500 -0.057 0.000 1.189 192 K HN 0.228 nan 8.250 nan 0.000 0.428 193 L N 3.640 124.806 121.223 -0.095 0.000 2.454 193 L HA 0.065 4.404 4.340 -0.000 0.000 0.284 193 L C 0.910 177.790 176.870 0.017 0.000 1.139 193 L CA 0.711 55.516 54.840 -0.058 0.000 0.911 193 L CB 0.148 42.176 42.059 -0.050 0.000 1.262 193 L HN 0.426 nan 8.230 nan 0.000 0.453 194 Q N 3.368 123.187 119.800 0.032 0.000 2.391 194 Q HA 0.373 4.712 4.340 -0.000 0.000 0.211 194 Q C 0.594 176.755 176.000 0.268 0.000 0.908 194 Q CA 0.643 56.485 55.803 0.065 0.000 0.920 194 Q CB 1.039 29.733 28.738 -0.073 0.000 1.056 194 Q HN 0.765 nan 8.270 nan 0.000 0.523 195 G N 0.079 109.054 108.800 0.293 0.000 2.672 195 G HA2 0.683 4.643 3.960 -0.000 0.000 0.292 195 G HA3 0.683 4.643 3.960 -0.000 0.000 0.292 195 G C -1.336 173.687 174.900 0.205 0.000 1.375 195 G CA -0.570 44.751 45.100 0.369 0.000 0.890 195 G HN 0.020 nan 8.290 nan 0.000 0.476 196 I N 0.646 121.338 120.570 0.204 0.000 2.466 196 I HA 0.240 4.410 4.170 -0.000 0.000 0.289 196 I C -0.052 176.212 176.117 0.244 0.000 1.026 196 I CA -1.071 60.337 61.300 0.180 0.000 1.078 196 I CB 2.425 40.493 38.000 0.112 0.000 1.249 196 I HN 0.142 nan 8.210 nan 0.000 0.429 197 V N 5.145 125.221 119.914 0.270 0.000 2.475 197 V HA -0.054 4.066 4.120 -0.000 0.000 0.292 197 V C 0.900 177.062 176.094 0.114 0.000 1.003 197 V CA 0.834 63.264 62.300 0.217 0.000 1.120 197 V CB 0.633 32.584 31.823 0.214 0.000 0.937 197 V HN 0.975 nan 8.190 nan 0.000 0.476 198 S N 5.285 120.957 115.700 -0.046 0.000 2.877 198 S HA 0.336 4.806 4.470 -0.000 0.000 0.230 198 S C 0.151 174.860 174.600 0.183 0.000 0.999 198 S CA 0.152 58.446 58.200 0.156 0.000 0.866 198 S CB 0.469 63.748 63.200 0.131 0.000 0.819 198 S HN 0.886 nan 8.310 nan 0.000 0.607 199 W N -0.342 120.794 121.300 -0.273 0.000 2.894 199 W HA 0.617 5.276 4.660 -0.001 0.000 0.424 199 W C -0.298 176.030 176.519 -0.319 0.000 1.072 199 W CA -0.334 56.849 57.345 -0.270 0.000 1.194 199 W CB 0.200 29.500 29.460 -0.266 0.000 1.471 199 W HN 0.624 nan 8.180 nan 0.000 0.608 200 G N 0.001 108.824 108.800 0.039 0.000 2.324 200 G HA2 0.364 4.324 3.960 -0.000 0.000 0.293 200 G HA3 0.364 4.324 3.960 -0.000 0.000 0.293 200 G C -2.032 173.003 174.900 0.225 0.000 1.297 200 G CA -0.294 44.712 45.100 -0.156 0.000 0.853 200 G HN 0.724 nan 8.290 nan 0.000 0.535 201 S N 0.195 116.079 115.700 0.306 0.000 2.448 201 S HA 0.616 5.086 4.470 -0.000 0.000 0.320 201 S C 1.064 175.759 174.600 0.158 0.000 1.071 201 S CA 1.400 59.773 58.200 0.288 0.000 1.113 201 S CB -0.049 63.352 63.200 0.335 0.000 0.972 201 S HN 2.577 nan 8.310 nan 0.000 0.465 202 G N 3.848 112.720 108.800 0.120 0.000 2.564 202 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.273 202 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.273 202 G C -0.322 174.621 174.900 0.072 0.000 1.242 202 G CA 0.057 45.206 45.100 0.082 0.000 0.951 202 G HN 1.195 nan 8.290 nan 0.000 0.564 203 c N -0.385 118.248 118.600 0.056 0.000 2.607 203 c HA 0.804 5.374 4.570 -0.000 0.000 0.350 203 c C 0.994 175.111 174.090 0.044 0.000 1.101 203 c CA 0.820 57.178 56.329 0.049 0.000 1.282 203 c CB 0.440 42.973 42.510 0.038 0.000 1.825 203 c HN 2.666 nan 8.230 nan 0.000 0.460 204 A N 2.648 125.502 122.820 0.055 0.000 2.860 204 A HA -0.169 4.151 4.320 -0.000 0.000 0.267 204 A C 0.278 177.890 177.584 0.047 0.000 1.421 204 A CA 0.959 53.030 52.037 0.057 0.000 0.831 204 A CB -1.444 17.581 19.000 0.041 0.000 1.041 204 A HN 0.839 nan 8.150 nan 0.000 0.623 205 Q N -0.000 119.829 119.800 0.048 0.000 2.306 205 Q HA 0.317 4.657 4.340 -0.000 0.000 0.241 205 Q C 0.455 176.474 176.000 0.031 0.000 0.948 205 Q CA -0.229 55.595 55.803 0.035 0.000 0.886 205 Q CB 0.789 29.548 28.738 0.035 0.000 1.227 205 Q HN 0.616 nan 8.270 nan 0.000 0.457 206 K N 2.188 122.600 120.400 0.019 0.000 2.448 206 K HA -0.093 4.227 4.320 -0.000 0.000 0.278 206 K C -0.083 176.514 176.600 -0.006 0.000 1.009 206 K CA 0.137 56.432 56.287 0.014 0.000 0.995 206 K CB 0.247 32.752 32.500 0.009 0.000 0.917 206 K HN 0.505 nan 8.250 nan 0.000 0.481 207 N N 2.327 121.023 118.700 -0.006 0.000 2.708 207 N HA -0.161 4.579 4.740 -0.000 0.000 0.251 207 N C -1.255 174.192 175.510 -0.105 0.000 1.123 207 N CA 1.040 54.064 53.050 -0.044 0.000 0.739 207 N CB -0.376 38.079 38.487 -0.054 0.000 1.113 207 N HN 0.554 nan 8.380 nan 0.000 0.561 208 K N -0.060 120.305 120.400 -0.058 0.000 2.920 208 K HA 0.303 4.623 4.320 -0.000 0.000 0.175 208 K C -2.339 174.308 176.600 0.078 0.000 1.099 208 K CA -1.135 55.110 56.287 -0.070 0.000 0.939 208 K CB 1.966 34.456 32.500 -0.018 0.000 1.148 208 K HN 0.126 nan 8.250 nan 0.000 0.613 209 P HA 0.069 nan 4.420 nan 0.000 0.272 209 P C 0.418 177.747 177.300 0.050 0.000 1.240 209 P CA -0.152 63.010 63.100 0.103 0.000 0.791 209 P CB 0.861 32.615 31.700 0.091 0.000 0.978 210 G N -0.114 108.678 108.800 -0.012 0.000 2.483 210 G HA2 0.407 4.367 3.960 -0.000 0.000 0.248 210 G HA3 0.407 4.367 3.960 -0.000 0.000 0.248 210 G C -0.561 173.959 174.900 -0.633 0.000 1.248 210 G CA -0.389 44.524 45.100 -0.311 0.000 0.838 210 G HN 0.347 nan 8.290 nan 0.000 0.566 211 V N 1.831 121.059 119.914 -1.142 0.000 2.459 211 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 211 V C -0.948 174.358 176.094 -1.314 0.000 1.029 211 V CA -0.601 60.962 62.300 -1.229 0.000 0.874 211 V CB 0.940 31.576 31.823 -1.978 0.000 0.985 211 V HN 0.639 nan 8.190 nan 0.000 0.438 212 Y N 0.667 120.543 120.300 -0.706 0.000 2.499 212 Y HA 0.481 5.030 4.550 -0.001 0.000 0.347 212 Y C 0.740 176.363 175.900 -0.462 0.000 0.987 212 Y CA -0.910 56.803 58.100 -0.644 0.000 1.044 212 Y CB 1.873 39.718 38.460 -1.025 0.000 1.245 212 Y HN 0.530 nan 8.280 nan 0.000 0.461 213 T N 2.650 117.194 114.554 -0.016 0.000 2.888 213 T HA 0.048 4.398 4.350 -0.000 0.000 0.301 213 T C 0.078 174.943 174.700 0.275 0.000 1.001 213 T CA -0.447 61.721 62.100 0.114 0.000 1.147 213 T CB 0.153 69.065 68.868 0.074 0.000 0.931 213 T HN 0.382 nan 8.240 nan 0.000 0.541 214 K N 4.081 124.726 120.400 0.409 0.000 2.127 214 K HA 0.181 4.501 4.320 -0.000 0.000 0.261 214 K C 1.088 177.954 176.600 0.442 0.000 1.129 214 K CA -0.322 56.278 56.287 0.520 0.000 0.993 214 K CB -0.128 32.619 32.500 0.411 0.000 1.410 214 K HN 0.398 nan 8.250 nan 0.000 0.380 215 V N 3.149 123.301 119.914 0.397 0.000 2.380 215 V HA -0.378 3.742 4.120 -0.000 0.000 0.251 215 V C 2.374 178.638 176.094 0.284 0.000 1.063 215 V CA 2.010 64.528 62.300 0.364 0.000 1.055 215 V CB -1.062 30.904 31.823 0.238 0.000 0.657 215 V HN 0.992 nan 8.190 nan 0.000 0.455 216 c N 0.441 119.136 118.600 0.158 0.000 2.409 216 c HA -0.113 4.457 4.570 -0.000 0.000 0.284 216 c C 2.264 176.369 174.090 0.026 0.000 1.354 216 c CA 0.779 57.150 56.329 0.071 0.000 1.787 216 c CB -1.694 40.823 42.510 0.012 0.000 1.900 216 c HN 0.583 nan 8.230 nan 0.000 0.520 217 N N 0.058 118.734 118.700 -0.039 0.000 2.494 217 N HA 0.043 4.783 4.740 -0.000 0.000 0.182 217 N C 0.699 175.953 175.510 -0.427 0.000 1.076 217 N CA 0.969 53.847 53.050 -0.286 0.000 0.908 217 N CB -0.362 37.824 38.487 -0.502 0.000 0.967 217 N HN 0.775 nan 8.380 nan 0.000 0.449 218 Y N -1.133 119.242 120.300 0.125 0.000 2.531 218 Y HA 0.257 4.808 4.550 0.001 0.000 0.249 218 Y C 1.795 177.850 175.900 0.258 0.000 1.168 218 Y CA -0.292 57.946 58.100 0.230 0.000 1.226 218 Y CB 0.188 38.807 38.460 0.266 0.000 1.177 218 Y HN -0.208 nan 8.280 nan 0.000 0.527 219 V N -0.760 119.297 119.914 0.237 0.000 2.332 219 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 219 V C 2.139 178.305 176.094 0.121 0.000 1.055 219 V CA 2.446 64.837 62.300 0.152 0.000 1.038 219 V CB -0.700 31.170 31.823 0.079 0.000 0.651 219 V HN 0.367 nan 8.190 nan 0.000 0.450 220 S N -1.400 114.375 115.700 0.125 0.000 2.356 220 S HA -0.260 4.210 4.470 -0.000 0.000 0.223 220 S C 1.509 176.187 174.600 0.130 0.000 1.032 220 S CA 1.883 60.141 58.200 0.096 0.000 1.005 220 S CB -0.487 62.766 63.200 0.089 0.000 0.867 220 S HN 0.797 nan 8.310 nan 0.000 0.449 221 W N 2.305 123.643 121.300 0.062 0.000 2.358 221 W HA -0.058 4.601 4.660 -0.002 0.000 0.303 221 W C 1.670 178.194 176.519 0.008 0.000 1.208 221 W CA 0.994 58.379 57.345 0.066 0.000 1.274 221 W CB -0.515 29.065 29.460 0.200 0.000 1.138 221 W HN 0.191 nan 8.180 nan 0.000 0.515 222 I N 0.867 121.409 120.570 -0.046 0.000 2.142 222 I HA -0.355 3.815 4.170 -0.000 0.000 0.240 222 I C 2.459 178.326 176.117 -0.417 0.000 1.078 222 I CA 1.856 62.934 61.300 -0.369 0.000 1.343 222 I CB -0.681 37.280 38.000 -0.065 0.000 1.046 222 I HN -0.066 nan 8.210 nan 0.000 0.405 223 K N 0.404 120.671 120.400 -0.223 0.000 2.026 223 K HA -0.223 4.096 4.320 -0.000 0.000 0.208 223 K C 2.184 178.634 176.600 -0.250 0.000 1.048 223 K CA 1.510 57.669 56.287 -0.212 0.000 0.929 223 K CB -0.188 32.248 32.500 -0.106 0.000 0.713 223 K HN 0.412 nan 8.250 nan 0.000 0.439 224 Q N -0.200 119.468 119.800 -0.220 0.000 2.119 224 Q HA -0.099 4.241 4.340 -0.000 0.000 0.201 224 Q C 2.083 177.904 176.000 -0.298 0.000 0.972 224 Q CA 1.594 57.279 55.803 -0.198 0.000 0.847 224 Q CB -0.066 28.605 28.738 -0.112 0.000 0.903 224 Q HN 0.289 nan 8.270 nan 0.000 0.433 225 T N 1.080 115.334 114.554 -0.499 0.000 2.777 225 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 225 T C 1.771 176.107 174.700 -0.606 0.000 1.040 225 T CA 0.935 62.682 62.100 -0.587 0.000 1.141 225 T CB -0.116 68.154 68.868 -0.997 0.000 0.868 225 T HN 0.064 nan 8.240 nan 0.000 0.444 226 I N 1.760 121.840 120.570 -0.816 0.000 2.226 226 I HA -0.062 4.108 4.170 -0.000 0.000 0.245 226 I C 2.640 178.507 176.117 -0.416 0.000 1.100 226 I CA 0.682 61.354 61.300 -1.045 0.000 1.374 226 I CB -0.817 36.486 38.000 -1.163 0.000 1.057 226 I HN 0.176 nan 8.210 nan 0.000 0.413 227 A N -1.095 121.552 122.820 -0.288 0.000 2.067 227 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 227 A C 2.283 179.823 177.584 -0.073 0.000 1.158 227 A CA 1.721 53.680 52.037 -0.131 0.000 0.661 227 A CB -0.494 18.437 19.000 -0.116 0.000 0.801 227 A HN 0.389 nan 8.150 nan 0.000 0.452 228 S N -0.166 115.476 115.700 -0.097 0.000 2.540 228 S HA 0.190 4.660 4.470 -0.000 0.000 0.218 228 S C 0.393 175.002 174.600 0.016 0.000 0.977 228 S CA -0.506 57.671 58.200 -0.040 0.000 0.918 228 S CB -0.029 63.137 63.200 -0.058 0.000 0.806 228 S HN 0.592 nan 8.310 nan 0.000 0.496 229 N N 0.000 118.743 118.700 0.072 0.000 1.763 229 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 229 N CA 0.000 53.177 53.050 0.212 0.000 0.885 229 N CB 0.000 38.669 38.487 0.303 0.000 1.341 229 N HN 0.000 nan 8.380 nan 0.000 0.667