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 2om7_1_K DATA FIRST_RESID 18 DATA SEQUENCE KVYTIDEAAR XXXXXXTAKF DETVEVHAKL GIDPRRSDQN VRGTVSLPHG DATA SEQUENCE LGKQVRVLAI AKGEKIKEAE EAGADYVGGE EIIQKILDGW MDFXXXXXXX DATA SEQUENCE XVMGAVGSKL GRILGPRGLX XNPKAGTVGF NIGEIIREIK AGRIEFRNDK DATA SEQUENCE TGAIHAPVGK ASFPPEKLAD NIRAFIRALE AHKPEGAKGT FLRSVYVTTT DATA SEQUENCE MGPSVRI 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.563 176.600 -0.061 0.000 0.988 18 K CA 0.000 56.244 56.287 -0.071 0.000 0.838 18 K CB 0.000 32.455 32.500 -0.075 0.000 1.064 19 V N 1.992 121.929 119.914 0.040 0.000 0.657 19 V HA -0.500 3.620 4.120 -0.000 0.000 0.092 19 V C 1.480 177.694 176.094 0.200 0.000 1.253 19 V CA 3.121 65.511 62.300 0.149 0.000 3.207 19 V CB -2.081 29.922 31.823 0.300 0.000 0.436 19 V HN 0.918 nan 8.190 nan 0.000 0.427 20 Y N 0.925 121.227 120.300 0.005 0.000 2.740 20 Y HA 0.660 5.210 4.550 -0.000 0.000 0.257 20 Y C 0.820 176.723 175.900 0.005 0.000 1.064 20 Y CA 0.701 58.804 58.100 0.005 0.000 1.351 20 Y CB -0.384 38.080 38.460 0.006 0.000 1.439 20 Y HN 0.769 nan 8.280 nan 0.000 0.488 21 T N -1.342 112.647 114.554 -0.943 0.000 2.769 21 T HA 0.574 4.924 4.350 -0.000 0.000 0.306 21 T C -1.385 172.841 174.700 -0.790 0.000 1.400 21 T CA -0.711 61.023 62.100 -0.609 0.000 1.007 21 T CB 1.959 70.655 68.868 -0.286 0.000 1.392 21 T HN 0.176 nan 8.240 nan 0.000 0.500 22 I N 2.380 122.725 120.570 -0.375 0.000 2.926 22 I HA 0.242 4.412 4.170 -0.000 0.000 0.295 22 I C 0.623 176.660 176.117 -0.133 0.000 1.463 22 I CA -0.539 60.612 61.300 -0.248 0.000 0.892 22 I CB 0.329 38.227 38.000 -0.171 0.000 1.874 22 I HN 0.798 nan 8.210 nan 0.000 0.620 23 D N 1.808 122.146 120.400 -0.103 0.000 2.172 23 D HA -0.273 4.367 4.640 -0.000 0.000 0.196 23 D C 1.505 177.785 176.300 -0.033 0.000 0.999 23 D CA 1.619 55.590 54.000 -0.047 0.000 0.856 23 D CB 0.472 41.270 40.800 -0.002 0.000 0.934 23 D HN 0.573 nan 8.370 nan 0.000 0.453 24 E N 0.540 120.726 120.200 -0.024 0.000 2.268 24 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 24 E C 1.999 178.586 176.600 -0.021 0.000 0.995 24 E CA 0.505 56.898 56.400 -0.012 0.000 0.836 24 E CB 0.040 29.741 29.700 0.002 0.000 0.763 24 E HN 0.186 nan 8.360 nan 0.000 0.491 25 A N 1.048 123.845 122.820 -0.038 0.000 2.084 25 A HA -0.077 4.243 4.320 -0.000 0.000 0.221 25 A C 1.801 179.366 177.584 -0.031 0.000 1.161 25 A CA 1.204 53.218 52.037 -0.038 0.000 0.653 25 A CB -0.506 18.462 19.000 -0.054 0.000 0.802 25 A HN 0.294 nan 8.150 nan 0.000 0.457 26 A N 0.834 123.634 122.820 -0.032 0.000 3.046 26 A HA 0.390 4.710 4.320 -0.000 0.000 0.259 26 A C 0.820 178.395 177.584 -0.015 0.000 1.843 26 A CA -0.060 51.959 52.037 -0.029 0.000 1.451 26 A CB -0.852 18.125 19.000 -0.038 0.000 1.025 26 A HN 0.713 nan 8.150 nan 0.000 0.625 35 A N 2.208 125.039 122.820 0.019 0.000 3.854 35 A HA 0.416 4.736 4.320 -0.000 0.000 0.202 35 A C -0.931 176.675 177.584 0.037 0.000 1.591 35 A CA 0.795 52.846 52.037 0.023 0.000 1.092 35 A CB -1.381 17.631 19.000 0.020 0.000 0.786 35 A HN 1.134 nan 8.150 nan 0.000 0.373 36 K N -0.831 119.603 120.400 0.056 0.000 1.761 36 K HA 0.747 5.067 4.320 -0.000 0.000 0.275 36 K C -0.451 176.252 176.600 0.171 0.000 0.950 36 K CA -0.191 56.148 56.287 0.087 0.000 0.951 36 K CB 0.017 32.564 32.500 0.078 0.000 2.864 36 K HN 0.804 nan 8.250 nan 0.000 1.032 37 F N 3.162 123.104 119.950 -0.013 0.000 2.490 37 F HA 0.093 4.620 4.527 -0.000 0.000 0.357 37 F C -0.245 175.543 175.800 -0.020 0.000 1.166 37 F CA -0.462 57.529 58.000 -0.016 0.000 1.116 37 F CB 0.370 39.361 39.000 -0.015 0.000 1.171 37 F HN 0.294 nan 8.300 nan 0.000 0.576 38 D N 6.745 127.203 120.400 0.097 0.000 2.541 38 D HA -0.031 4.609 4.640 -0.000 0.000 0.231 38 D C 0.675 176.786 176.300 -0.315 0.000 1.163 38 D CA 0.497 54.441 54.000 -0.092 0.000 1.077 38 D CB 0.430 41.215 40.800 -0.024 0.000 1.110 38 D HN 0.721 nan 8.370 nan 0.000 0.499 39 E N -0.336 119.613 120.200 -0.418 0.000 2.472 39 E HA -0.047 4.303 4.350 -0.000 0.000 0.196 39 E C 0.936 177.392 176.600 -0.239 0.000 1.033 39 E CA 0.092 56.223 56.400 -0.449 0.000 0.886 39 E CB 0.443 29.855 29.700 -0.480 0.000 0.944 39 E HN 0.059 nan 8.360 nan 0.000 0.492 40 T N 2.045 116.493 114.554 -0.176 0.000 4.475 40 T HA 0.173 4.523 4.350 -0.000 0.000 0.254 40 T C -0.305 174.317 174.700 -0.131 0.000 1.160 40 T CA -0.402 61.623 62.100 -0.124 0.000 1.091 40 T CB -0.890 67.926 68.868 -0.086 0.000 1.377 40 T HN -0.129 nan 8.240 nan 0.000 1.057 41 V N 1.784 121.611 119.914 -0.144 0.000 2.715 41 V HA 0.761 4.881 4.120 -0.000 0.000 0.310 41 V C -0.208 175.797 176.094 -0.148 0.000 1.054 41 V CA -1.133 61.081 62.300 -0.143 0.000 0.928 41 V CB 2.064 33.809 31.823 -0.131 0.000 1.007 41 V HN 0.576 nan 8.190 nan 0.000 0.437 42 E N 1.197 121.285 120.200 -0.187 0.000 2.456 42 E HA 0.656 5.006 4.350 -0.000 0.000 0.278 42 E C -1.896 174.612 176.600 -0.153 0.000 1.034 42 E CA -0.920 55.366 56.400 -0.189 0.000 0.846 42 E CB 2.720 32.221 29.700 -0.333 0.000 1.460 42 E HN 0.430 nan 8.360 nan 0.000 0.463 43 V N 1.508 121.394 119.914 -0.047 0.000 2.304 43 V HA 0.236 4.356 4.120 -0.000 0.000 0.278 43 V C -0.295 175.908 176.094 0.183 0.000 1.018 43 V CA -0.310 62.008 62.300 0.030 0.000 0.814 43 V CB 0.634 32.482 31.823 0.041 0.000 1.021 43 V HN 0.686 nan 8.190 nan 0.000 0.440 44 H N 2.570 121.633 119.070 -0.011 0.000 2.528 44 H HA 0.439 4.995 4.556 -0.000 0.000 0.282 44 H C 1.194 176.518 175.328 -0.007 0.000 1.097 44 H CA -0.189 55.853 56.048 -0.009 0.000 1.121 44 H CB 0.990 30.745 29.762 -0.011 0.000 1.590 44 H HN 0.734 nan 8.280 nan 0.000 0.553 45 A N 1.810 124.692 122.820 0.103 0.000 2.540 45 A HA 0.011 4.331 4.320 -0.000 0.000 0.239 45 A C 0.785 178.387 177.584 0.030 0.000 1.061 45 A CA -0.059 52.010 52.037 0.053 0.000 0.758 45 A CB 0.428 19.450 19.000 0.037 0.000 0.991 45 A HN 0.227 nan 8.150 nan 0.000 0.502 46 K N 0.055 120.465 120.400 0.016 0.000 2.293 46 K HA 0.343 4.663 4.320 -0.000 0.000 0.248 46 K C 0.572 177.173 176.600 0.001 0.000 1.094 46 K CA 0.584 56.872 56.287 0.001 0.000 0.824 46 K CB -0.238 32.262 32.500 -0.001 0.000 1.106 46 K HN 0.845 nan 8.250 nan 0.000 0.514 47 L N -5.114 116.107 121.223 -0.004 0.000 2.619 47 L HA 0.765 5.105 4.340 -0.000 0.000 0.239 47 L C -0.264 176.604 176.870 -0.003 0.000 1.118 47 L CA -1.126 53.713 54.840 -0.003 0.000 1.146 47 L CB 1.340 43.395 42.059 -0.006 0.000 1.596 47 L HN 0.543 nan 8.230 nan 0.000 0.408 48 G N 0.186 108.984 108.800 -0.003 0.000 2.766 48 G HA2 0.607 4.567 3.960 -0.000 0.000 0.297 48 G HA3 0.607 4.567 3.960 -0.000 0.000 0.297 48 G C -1.036 173.862 174.900 -0.004 0.000 1.431 48 G CA -0.628 44.470 45.100 -0.003 0.000 1.042 48 G HN 0.454 nan 8.290 nan 0.000 0.542 49 I N 0.715 121.283 120.570 -0.005 0.000 3.624 49 I HA 0.025 4.195 4.170 -0.000 0.000 0.226 49 I C 0.348 176.464 176.117 -0.003 0.000 1.359 49 I CA -0.029 61.269 61.300 -0.005 0.000 1.076 49 I CB 0.378 38.375 38.000 -0.005 0.000 1.508 49 I HN 0.356 nan 8.210 nan 0.000 0.814 50 D N 2.870 123.268 120.400 -0.003 0.000 2.316 50 D HA 0.226 4.866 4.640 -0.000 0.000 0.245 50 D C -2.262 174.037 176.300 -0.002 0.000 1.171 50 D CA -1.081 52.918 54.000 -0.002 0.000 0.856 50 D CB 0.294 41.093 40.800 -0.002 0.000 1.090 50 D HN 0.199 nan 8.370 nan 0.000 0.476 51 P HA 0.120 nan 4.420 nan 0.000 0.270 51 P C 0.370 177.670 177.300 -0.001 0.000 1.242 51 P CA -0.024 63.076 63.100 -0.001 0.000 0.768 51 P CB 0.754 32.454 31.700 -0.000 0.000 0.820 52 R N 1.813 122.313 120.500 -0.001 0.000 4.031 52 R HA -0.234 4.106 4.340 -0.000 0.000 0.308 52 R C -0.164 176.135 176.300 -0.001 0.000 0.242 52 R CA 0.762 56.861 56.100 -0.001 0.000 1.038 52 R CB -1.246 29.054 30.300 -0.000 0.000 1.023 52 R HN 0.456 nan 8.270 nan 0.000 0.549 53 R N 1.861 122.360 120.500 -0.001 0.000 2.346 53 R HA 0.405 4.745 4.340 -0.000 0.000 0.309 53 R C -0.697 175.603 176.300 -0.001 0.000 1.119 53 R CA 0.137 56.237 56.100 -0.001 0.000 1.112 53 R CB 1.475 31.775 30.300 -0.000 0.000 1.132 53 R HN 0.579 nan 8.270 nan 0.000 0.538 54 S N 0.566 116.266 115.700 -0.001 0.000 2.755 54 S HA 0.548 5.018 4.470 -0.000 0.000 0.286 54 S C -1.216 173.383 174.600 -0.001 0.000 1.207 54 S CA -0.897 57.302 58.200 -0.001 0.000 0.892 54 S CB 2.072 65.272 63.200 -0.000 0.000 1.240 54 S HN 0.454 nan 8.310 nan 0.000 0.525 55 D N -0.453 119.946 120.400 -0.001 0.000 4.461 55 D HA 0.293 4.933 4.640 -0.000 0.000 0.353 55 D C -1.098 175.201 176.300 -0.001 0.000 1.668 55 D CA -0.428 53.571 54.000 -0.001 0.000 0.985 55 D CB 0.070 40.869 40.800 -0.002 0.000 1.496 55 D HN 0.652 nan 8.370 nan 0.000 0.647 56 Q N -0.867 118.933 119.800 -0.001 0.000 3.022 56 Q HA 0.625 4.965 4.340 -0.000 0.000 0.313 56 Q C -1.078 174.923 176.000 0.001 0.000 1.018 56 Q CA -0.905 54.898 55.803 0.000 0.000 0.799 56 Q CB 2.279 31.016 28.738 -0.001 0.000 1.498 56 Q HN 0.492 nan 8.270 nan 0.000 0.494 57 N N -0.077 118.624 118.700 0.002 0.000 7.125 57 N HA 0.016 4.756 4.740 -0.000 0.000 0.098 57 N C -1.869 173.643 175.510 0.005 0.000 0.914 57 N CA -0.010 53.042 53.050 0.003 0.000 1.248 57 N CB 0.843 39.332 38.487 0.003 0.000 1.306 57 N HN 0.375 nan 8.380 nan 0.000 1.287 58 V N 2.635 122.552 119.914 0.006 0.000 2.530 58 V HA 0.539 4.659 4.120 -0.000 0.000 0.282 58 V C 1.047 177.146 176.094 0.008 0.000 1.048 58 V CA -0.709 61.595 62.300 0.008 0.000 0.997 58 V CB 0.585 32.414 31.823 0.009 0.000 0.987 58 V HN 0.417 nan 8.190 nan 0.000 0.477 59 R N 3.445 123.950 120.500 0.008 0.000 2.473 59 R HA 0.136 4.476 4.340 -0.000 0.000 0.315 59 R C 0.938 177.243 176.300 0.009 0.000 0.972 59 R CA 0.502 56.607 56.100 0.008 0.000 1.047 59 R CB -0.147 30.157 30.300 0.008 0.000 0.932 59 R HN 1.088 nan 8.270 nan 0.000 0.411 60 G N 2.671 111.475 108.800 0.008 0.000 2.150 60 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.250 60 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.250 60 G C 0.365 175.271 174.900 0.009 0.000 1.179 60 G CA 0.551 45.656 45.100 0.008 0.000 0.934 60 G HN 0.859 nan 8.290 nan 0.000 0.453 61 T N -2.194 112.366 114.554 0.011 0.000 3.580 61 T HA -0.250 4.100 4.350 -0.000 0.000 0.402 61 T C 0.290 174.998 174.700 0.013 0.000 0.765 61 T CA 0.101 62.209 62.100 0.012 0.000 2.064 61 T CB -2.367 66.508 68.868 0.012 0.000 1.724 61 T HN 1.282 nan 8.240 nan 0.000 0.719 62 V N 3.066 122.988 119.914 0.014 0.000 2.519 62 V HA 0.073 4.193 4.120 -0.000 0.000 0.258 62 V C 2.366 178.469 176.094 0.015 0.000 0.989 62 V CA 0.711 63.019 62.300 0.014 0.000 1.170 62 V CB -1.517 30.315 31.823 0.016 0.000 1.066 62 V HN 1.265 nan 8.190 nan 0.000 0.469 63 S N 4.435 120.142 115.700 0.011 0.000 2.206 63 S HA -0.345 4.125 4.470 -0.000 0.000 0.454 63 S C 0.849 175.458 174.600 0.014 0.000 1.033 63 S CA 1.338 59.543 58.200 0.009 0.000 2.646 63 S CB -0.710 62.492 63.200 0.003 0.000 1.946 63 S HN 1.330 nan 8.310 nan 0.000 0.522 64 L N 0.724 121.954 121.223 0.013 0.000 1.935 64 L HA -0.057 4.283 4.340 -0.000 0.000 0.474 64 L C -1.894 174.971 176.870 -0.007 0.000 1.002 64 L CA 0.712 55.565 54.840 0.021 0.000 1.232 64 L CB -0.823 41.267 42.059 0.052 0.000 1.316 64 L HN 0.557 nan 8.230 nan 0.000 0.686 65 P HA 0.041 nan 4.420 nan 0.000 0.258 65 P C 0.184 177.293 177.300 -0.317 0.000 1.319 65 P CA 0.745 63.739 63.100 -0.177 0.000 0.785 65 P CB 0.089 31.657 31.700 -0.220 0.000 1.252 66 H N -1.694 117.381 119.070 0.009 0.000 2.869 66 H HA 0.518 5.074 4.556 -0.000 0.000 0.342 66 H C 1.033 176.367 175.328 0.010 0.000 1.250 66 H CA -0.219 55.835 56.048 0.011 0.000 1.217 66 H CB 1.738 31.505 29.762 0.009 0.000 1.917 66 H HN -0.075 nan 8.280 nan 0.000 0.586 67 G N -0.788 108.125 108.800 0.188 0.000 2.695 67 G HA2 0.173 4.133 3.960 -0.000 0.000 0.205 67 G HA3 0.173 4.133 3.960 -0.000 0.000 0.205 67 G C 0.610 175.551 174.900 0.068 0.000 1.068 67 G CA 0.202 45.361 45.100 0.098 0.000 0.842 67 G HN 0.573 nan 8.290 nan 0.000 0.628 68 L N -0.792 120.464 121.223 0.056 0.000 5.198 68 L HA -0.239 4.101 4.340 -0.000 0.000 0.414 68 L C 1.663 178.554 176.870 0.034 0.000 0.922 68 L CA 0.757 55.600 54.840 0.006 0.000 1.585 68 L CB -1.514 40.541 42.059 -0.006 0.000 1.671 68 L HN 0.996 nan 8.230 nan 0.000 0.621 69 G N 0.417 109.247 108.800 0.050 0.000 2.295 69 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.287 69 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.287 69 G C 0.083 175.015 174.900 0.054 0.000 1.055 69 G CA 0.721 45.855 45.100 0.056 0.000 0.922 69 G HN 0.245 nan 8.290 nan 0.000 0.503 70 K N -0.402 120.023 120.400 0.042 0.000 2.138 70 K HA 0.446 4.766 4.320 -0.000 0.000 0.263 70 K C 0.319 176.941 176.600 0.036 0.000 0.965 70 K CA -0.970 55.339 56.287 0.038 0.000 0.868 70 K CB 1.715 34.231 32.500 0.026 0.000 1.083 70 K HN 0.230 nan 8.250 nan 0.000 0.443 71 Q N 2.313 122.135 119.800 0.038 0.000 2.936 71 Q HA 0.133 4.473 4.340 -0.000 0.000 0.383 71 Q C -0.783 175.240 176.000 0.038 0.000 1.167 71 Q CA -0.278 55.548 55.803 0.037 0.000 1.038 71 Q CB -0.379 28.384 28.738 0.041 0.000 1.409 71 Q HN 0.357 nan 8.270 nan 0.000 0.448 72 V N 2.165 122.099 119.914 0.033 0.000 2.790 72 V HA -0.165 3.955 4.120 -0.000 0.000 0.304 72 V C 0.890 177.007 176.094 0.038 0.000 1.142 72 V CA 0.902 63.221 62.300 0.031 0.000 1.282 72 V CB 0.165 32.004 31.823 0.026 0.000 0.877 72 V HN 0.535 nan 8.190 nan 0.000 0.504 73 R N 3.175 123.699 120.500 0.040 0.000 4.390 73 R HA 0.244 4.584 4.340 -0.000 0.000 0.229 73 R C -0.561 175.767 176.300 0.047 0.000 1.674 73 R CA -0.393 55.738 56.100 0.053 0.000 1.526 73 R CB 0.084 30.413 30.300 0.048 0.000 1.418 73 R HN 0.580 nan 8.270 nan 0.000 0.790 74 V N 2.867 122.806 119.914 0.041 0.000 2.509 74 V HA -0.055 4.065 4.120 -0.000 0.000 0.297 74 V C 0.668 176.786 176.094 0.040 0.000 1.014 74 V CA 0.342 62.662 62.300 0.034 0.000 1.127 74 V CB 0.358 32.196 31.823 0.027 0.000 0.925 74 V HN 0.494 nan 8.190 nan 0.000 0.480 75 L N 5.620 126.864 121.223 0.034 0.000 2.312 75 L HA 0.754 5.094 4.340 -0.000 0.000 0.281 75 L C 0.340 177.226 176.870 0.028 0.000 1.070 75 L CA -0.332 54.530 54.840 0.036 0.000 0.805 75 L CB 1.163 43.240 42.059 0.030 0.000 1.174 75 L HN 0.723 nan 8.230 nan 0.000 0.434 76 A N 6.338 129.175 122.820 0.029 0.000 2.285 76 A HA 0.318 4.638 4.320 -0.000 0.000 0.310 76 A C 0.110 177.706 177.584 0.020 0.000 1.266 76 A CA -0.571 51.478 52.037 0.021 0.000 0.832 76 A CB 0.718 19.729 19.000 0.018 0.000 1.163 76 A HN 0.791 nan 8.150 nan 0.000 0.499 77 I N 3.456 124.035 120.570 0.016 0.000 2.872 77 I HA 0.148 4.318 4.170 -0.000 0.000 0.278 77 I C 0.808 176.933 176.117 0.012 0.000 1.005 77 I CA 0.410 61.718 61.300 0.014 0.000 2.196 77 I CB -1.093 36.914 38.000 0.011 0.000 1.438 77 I HN 0.706 nan 8.210 nan 0.000 0.935 78 A N 5.190 128.018 122.820 0.014 0.000 2.918 78 A HA 0.458 4.778 4.320 -0.000 0.000 0.217 78 A C 0.660 178.251 177.584 0.011 0.000 1.936 78 A CA 0.046 52.090 52.037 0.011 0.000 0.878 78 A CB 0.658 19.665 19.000 0.010 0.000 1.828 78 A HN 0.551 nan 8.150 nan 0.000 0.716 79 K N -3.308 117.098 120.400 0.010 0.000 1.725 79 K HA 0.448 4.768 4.320 -0.000 0.000 0.292 79 K C 0.932 177.538 176.600 0.011 0.000 0.876 79 K CA -0.040 56.253 56.287 0.010 0.000 0.564 79 K CB 0.155 32.659 32.500 0.007 0.000 3.053 79 K HN 0.545 nan 8.250 nan 0.000 1.082 80 G N 0.527 109.332 108.800 0.009 0.000 3.126 80 G HA2 0.024 3.984 3.960 -0.000 0.000 0.224 80 G HA3 0.024 3.984 3.960 -0.000 0.000 0.224 80 G C 0.528 175.432 174.900 0.006 0.000 1.142 80 G CA 0.083 45.188 45.100 0.009 0.000 0.759 80 G HN 0.412 nan 8.290 nan 0.000 0.550 81 E N 0.303 120.506 120.200 0.005 0.000 2.201 81 E HA 0.071 4.421 4.350 -0.000 0.000 0.193 81 E C 0.695 177.295 176.600 0.001 0.000 0.957 81 E CA 0.255 56.657 56.400 0.002 0.000 0.858 81 E CB 0.220 29.921 29.700 0.002 0.000 0.816 81 E HN 0.013 nan 8.360 nan 0.000 0.475 82 K N 1.768 122.169 120.400 0.001 0.000 3.001 82 K HA 0.175 4.495 4.320 -0.000 0.000 0.257 82 K C -0.217 176.381 176.600 -0.003 0.000 1.290 82 K CA 0.109 56.396 56.287 -0.001 0.000 1.252 82 K CB 0.307 32.808 32.500 0.001 0.000 1.656 82 K HN 0.117 nan 8.250 nan 0.000 0.351 83 I N 1.208 121.774 120.570 -0.006 0.000 3.064 83 I HA 0.183 4.353 4.170 -0.000 0.000 0.340 83 I C 0.498 176.601 176.117 -0.023 0.000 1.405 83 I CA 0.033 61.326 61.300 -0.011 0.000 0.912 83 I CB -0.059 37.941 38.000 -0.002 0.000 1.993 83 I HN 0.187 nan 8.210 nan 0.000 0.547 84 K N 0.295 120.679 120.400 -0.027 0.000 2.726 84 K HA 0.198 4.518 4.320 -0.000 0.000 0.189 84 K C 1.085 177.665 176.600 -0.034 0.000 1.691 84 K CA 0.021 56.289 56.287 -0.032 0.000 1.250 84 K CB 1.103 33.591 32.500 -0.021 0.000 1.705 84 K HN 0.078 nan 8.250 nan 0.000 0.606 85 E N 0.936 121.120 120.200 -0.026 0.000 2.364 85 E HA 0.182 4.532 4.350 -0.000 0.000 0.203 85 E C 1.693 178.279 176.600 -0.023 0.000 0.888 85 E CA 0.488 56.874 56.400 -0.023 0.000 0.989 85 E CB 0.494 30.186 29.700 -0.015 0.000 0.985 85 E HN 0.230 nan 8.360 nan 0.000 0.499 86 A N 1.542 124.350 122.820 -0.020 0.000 2.131 86 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 86 A C 1.739 179.309 177.584 -0.024 0.000 1.158 86 A CA 1.406 53.435 52.037 -0.014 0.000 0.665 86 A CB -0.314 18.683 19.000 -0.006 0.000 0.795 86 A HN 0.166 nan 8.150 nan 0.000 0.460 87 E N -0.572 119.599 120.200 -0.048 0.000 2.251 87 E HA -0.004 4.346 4.350 -0.000 0.000 0.194 87 E C 0.328 176.887 176.600 -0.068 0.000 0.964 87 E CA 0.382 56.732 56.400 -0.083 0.000 0.868 87 E CB 0.123 29.733 29.700 -0.150 0.000 0.828 87 E HN 0.666 nan 8.360 nan 0.000 0.481 88 E N 0.184 120.354 120.200 -0.051 0.000 2.464 88 E HA 0.299 4.649 4.350 -0.000 0.000 0.260 88 E C -0.112 176.475 176.600 -0.022 0.000 1.318 88 E CA -0.238 56.139 56.400 -0.037 0.000 1.571 88 E CB 1.095 30.773 29.700 -0.036 0.000 1.525 88 E HN 0.131 nan 8.360 nan 0.000 0.449 89 A N 0.044 122.854 122.820 -0.017 0.000 2.653 89 A HA 0.485 4.805 4.320 -0.000 0.000 0.248 89 A C 1.248 178.831 177.584 -0.002 0.000 1.211 89 A CA 0.251 52.284 52.037 -0.008 0.000 0.991 89 A CB 0.717 19.713 19.000 -0.006 0.000 1.252 89 A HN 0.414 nan 8.150 nan 0.000 0.593 90 G N -1.578 107.221 108.800 -0.002 0.000 2.234 90 G HA2 0.383 4.343 3.960 -0.000 0.000 0.153 90 G HA3 0.383 4.343 3.960 -0.000 0.000 0.153 90 G C 0.190 175.097 174.900 0.011 0.000 1.013 90 G CA 0.093 45.197 45.100 0.006 0.000 0.712 90 G HN 1.519 nan 8.290 nan 0.000 0.491 91 A N 0.535 123.359 122.820 0.006 0.000 2.320 91 A HA 0.703 5.023 4.320 -0.000 0.000 0.334 91 A C 1.177 178.772 177.584 0.017 0.000 1.147 91 A CA 0.504 52.552 52.037 0.019 0.000 0.820 91 A CB 0.912 19.923 19.000 0.018 0.000 1.218 91 A HN 0.312 nan 8.150 nan 0.000 0.482 92 D N -0.063 120.376 120.400 0.065 0.000 2.110 92 D HA -0.017 4.623 4.640 -0.000 0.000 0.202 92 D C -0.221 176.138 176.300 0.098 0.000 0.975 92 D CA 1.475 55.546 54.000 0.119 0.000 0.839 92 D CB -0.109 40.813 40.800 0.204 0.000 0.996 92 D HN 0.470 nan 8.370 nan 0.000 0.464 93 Y N -1.202 119.101 120.300 0.006 0.000 2.588 93 Y HA 0.515 5.065 4.550 -0.000 0.000 0.343 93 Y C -0.623 175.280 175.900 0.005 0.000 1.065 93 Y CA -1.065 57.038 58.100 0.005 0.000 1.038 93 Y CB 2.711 41.174 38.460 0.005 0.000 1.297 93 Y HN -0.243 nan 8.280 nan 0.000 0.467 94 V N 1.348 121.348 119.914 0.143 0.000 2.808 94 V HA 0.807 4.927 4.120 -0.000 0.000 0.308 94 V C -0.186 175.958 176.094 0.083 0.000 1.099 94 V CA -0.716 61.635 62.300 0.085 0.000 0.920 94 V CB 1.927 33.770 31.823 0.034 0.000 1.014 94 V HN 0.925 nan 8.190 nan 0.000 0.425 95 G N 1.470 110.310 108.800 0.065 0.000 2.597 95 G HA2 0.785 4.745 3.960 -0.000 0.000 0.317 95 G HA3 0.785 4.745 3.960 -0.000 0.000 0.317 95 G C 0.097 175.017 174.900 0.033 0.000 1.230 95 G CA 0.061 45.192 45.100 0.052 0.000 0.996 95 G HN 1.040 nan 8.290 nan 0.000 0.490 96 G N -1.425 107.391 108.800 0.027 0.000 3.414 96 G HA2 0.417 4.377 3.960 -0.000 0.000 0.189 96 G HA3 0.417 4.377 3.960 -0.000 0.000 0.189 96 G C 0.268 175.177 174.900 0.016 0.000 1.329 96 G CA -0.162 44.950 45.100 0.019 0.000 0.851 96 G HN 0.495 nan 8.290 nan 0.000 0.671 97 E N 0.225 120.433 120.200 0.013 0.000 2.481 97 E HA 0.096 4.446 4.350 -0.000 0.000 0.198 97 E C 0.623 177.229 176.600 0.010 0.000 1.027 97 E CA 0.017 56.424 56.400 0.011 0.000 0.900 97 E CB 0.683 30.388 29.700 0.009 0.000 0.993 97 E HN 0.476 nan 8.360 nan 0.000 0.482 98 E N 0.501 120.708 120.200 0.012 0.000 2.368 98 E HA 0.132 4.482 4.350 -0.000 0.000 0.188 98 E C 0.775 177.382 176.600 0.011 0.000 1.061 98 E CA 0.119 56.526 56.400 0.011 0.000 0.933 98 E CB 0.377 30.084 29.700 0.012 0.000 1.091 98 E HN 0.265 nan 8.360 nan 0.000 0.458 99 I N -0.309 120.268 120.570 0.011 0.000 4.620 99 I HA 0.019 4.189 4.170 -0.000 0.000 0.347 99 I C 1.199 177.320 176.117 0.008 0.000 1.302 99 I CA -0.115 61.191 61.300 0.010 0.000 1.277 99 I CB 0.488 38.495 38.000 0.013 0.000 1.566 99 I HN 0.070 nan 8.210 nan 0.000 0.547 100 I N 1.078 121.652 120.570 0.008 0.000 2.072 100 I HA -0.218 3.952 4.170 -0.000 0.000 0.235 100 I C 1.821 177.941 176.117 0.005 0.000 1.058 100 I CA 1.928 63.232 61.300 0.006 0.000 1.320 100 I CB -0.784 37.219 38.000 0.006 0.000 1.047 100 I HN 0.340 nan 8.210 nan 0.000 0.397 101 Q N 0.074 119.876 119.800 0.004 0.000 2.201 101 Q HA 0.106 4.446 4.340 -0.000 0.000 0.236 101 Q C 1.527 177.529 176.000 0.003 0.000 0.857 101 Q CA 0.014 55.819 55.803 0.003 0.000 1.025 101 Q CB 0.427 29.167 28.738 0.003 0.000 1.124 101 Q HN 0.495 nan 8.270 nan 0.000 0.473 102 K N -0.592 119.810 120.400 0.003 0.000 2.262 102 K HA 0.198 4.518 4.320 -0.000 0.000 0.200 102 K C 1.217 177.818 176.600 0.001 0.000 1.058 102 K CA 0.913 57.202 56.287 0.003 0.000 0.974 102 K CB -0.436 32.066 32.500 0.004 0.000 0.910 102 K HN 0.210 nan 8.250 nan 0.000 0.484 103 I N 1.472 122.043 120.570 0.001 0.000 3.832 103 I HA 0.700 4.870 4.170 -0.000 0.000 0.324 103 I C 1.725 177.842 176.117 -0.000 0.000 1.447 103 I CA 0.620 61.920 61.300 -0.001 0.000 1.242 103 I CB -0.772 37.227 38.000 -0.001 0.000 1.212 103 I HN 0.478 nan 8.210 nan 0.000 0.415 104 L N -1.335 119.888 121.223 0.000 0.000 2.701 104 L HA 0.552 4.892 4.340 -0.000 0.000 0.238 104 L C 1.490 178.360 176.870 -0.000 0.000 1.106 104 L CA 1.182 56.022 54.840 0.000 0.000 0.898 104 L CB -1.150 40.910 42.059 0.001 0.000 1.188 104 L HN 0.710 nan 8.230 nan 0.000 0.508 105 D N 0.149 120.549 120.400 -0.001 0.000 3.072 105 D HA 0.523 5.163 4.640 -0.000 0.000 0.250 105 D C 0.697 176.996 176.300 -0.002 0.000 1.304 105 D CA 0.502 54.501 54.000 -0.001 0.000 0.861 105 D CB -0.035 40.764 40.800 -0.001 0.000 1.062 105 D HN 1.237 nan 8.370 nan 0.000 0.481 106 G N -2.533 106.266 108.800 -0.002 0.000 2.633 106 G HA2 0.383 4.343 3.960 -0.000 0.000 0.299 106 G HA3 0.383 4.343 3.960 -0.000 0.000 0.299 106 G C 0.081 174.979 174.900 -0.003 0.000 1.501 106 G CA 0.204 45.302 45.100 -0.003 0.000 0.887 106 G HN 0.769 nan 8.290 nan 0.000 0.561 107 W N 0.079 121.377 121.300 -0.003 0.000 3.405 107 W HA 0.540 5.200 4.660 -0.000 0.000 0.300 107 W C 1.333 177.850 176.519 -0.004 0.000 1.286 107 W CA 1.130 58.473 57.345 -0.003 0.000 1.762 107 W CB -0.307 29.151 29.460 -0.003 0.000 1.087 107 W HN 1.353 nan 8.180 nan 0.000 0.703 108 M N -0.901 118.696 119.600 -0.005 0.000 2.231 108 M HA 0.320 4.800 4.480 -0.000 0.000 0.347 108 M C 1.293 177.588 176.300 -0.008 0.000 0.901 108 M CA 1.469 56.766 55.300 -0.007 0.000 1.064 108 M CB -1.012 31.584 32.600 -0.007 0.000 1.861 108 M HN 0.465 nan 8.290 nan 0.000 0.638 109 D N -0.690 119.706 120.400 -0.007 0.000 2.289 109 D HA 0.501 5.141 4.640 -0.000 0.000 0.207 109 D C 0.708 177.003 176.300 -0.008 0.000 0.966 109 D CA 1.658 55.653 54.000 -0.008 0.000 0.868 109 D CB -0.433 40.363 40.800 -0.006 0.000 0.943 109 D HN 1.328 nan 8.370 nan 0.000 0.514 120 M N 0.323 119.932 119.600 0.016 0.000 2.355 120 M HA 0.893 5.373 4.480 -0.000 0.000 0.232 120 M C -0.217 176.091 176.300 0.012 0.000 0.988 120 M CA 0.302 55.611 55.300 0.014 0.000 0.931 120 M CB 0.756 33.363 32.600 0.011 0.000 2.294 120 M HN 2.705 nan 8.290 nan 0.000 0.459 121 G N 1.084 109.892 108.800 0.013 0.000 2.606 121 G HA2 1.129 5.089 3.960 -0.000 0.000 0.262 121 G HA3 1.129 5.089 3.960 -0.000 0.000 0.262 121 G C 0.138 175.044 174.900 0.010 0.000 1.394 121 G CA -0.172 44.935 45.100 0.011 0.000 1.044 121 G HN 2.588 nan 8.290 nan 0.000 0.553 122 A N -2.850 119.975 122.820 0.009 0.000 2.594 122 A HA 0.702 5.022 4.320 -0.000 0.000 0.296 122 A C -0.317 177.271 177.584 0.007 0.000 1.061 122 A CA -0.015 52.027 52.037 0.007 0.000 0.689 122 A CB 0.691 19.695 19.000 0.006 0.000 1.280 122 A HN 2.200 nan 8.150 nan 0.000 0.406 123 V N 1.778 121.696 119.914 0.006 0.000 2.441 123 V HA 0.429 4.549 4.120 -0.000 0.000 0.279 123 V C 1.129 177.226 176.094 0.005 0.000 0.990 123 V CA 1.068 63.372 62.300 0.006 0.000 1.116 123 V CB -0.661 31.165 31.823 0.005 0.000 0.977 123 V HN 1.640 nan 8.190 nan 0.000 0.470 124 G N 3.746 112.549 108.800 0.005 0.000 2.794 124 G HA2 0.600 4.560 3.960 -0.000 0.000 0.249 124 G HA3 0.600 4.560 3.960 -0.000 0.000 0.249 124 G C 0.693 175.595 174.900 0.003 0.000 1.236 124 G CA 0.913 46.016 45.100 0.004 0.000 0.880 124 G HN 2.827 nan 8.290 nan 0.000 0.586 125 S N -2.018 113.684 115.700 0.003 0.000 3.830 125 S HA 0.321 4.791 4.470 -0.000 0.000 0.635 125 S C 1.498 176.100 174.600 0.003 0.000 2.022 125 S CA 1.722 59.924 58.200 0.003 0.000 2.279 125 S CB -1.447 61.755 63.200 0.003 0.000 0.329 125 S HN 2.071 nan 8.310 nan 0.000 1.707 126 K N -0.370 120.031 120.400 0.002 0.000 2.404 126 K HA 0.817 5.137 4.320 -0.000 0.000 0.194 126 K C 1.589 178.191 176.600 0.002 0.000 1.023 126 K CA 1.629 57.918 56.287 0.002 0.000 1.094 126 K CB -1.320 31.181 32.500 0.002 0.000 0.841 126 K HN 2.330 nan 8.250 nan 0.000 0.523 127 L N 1.042 122.267 121.223 0.003 0.000 2.559 127 L HA 0.565 4.905 4.340 -0.000 0.000 0.274 127 L C 1.126 177.998 176.870 0.003 0.000 1.205 127 L CA 0.115 54.957 54.840 0.003 0.000 0.907 127 L CB -0.621 41.440 42.059 0.003 0.000 1.153 127 L HN 0.508 nan 8.230 nan 0.000 0.490 128 G N 2.284 111.086 108.800 0.003 0.000 2.985 128 G HA2 0.455 4.415 3.960 -0.000 0.000 0.282 128 G HA3 0.455 4.415 3.960 -0.000 0.000 0.282 128 G C 1.030 175.932 174.900 0.003 0.000 0.791 128 G CA 0.484 45.586 45.100 0.003 0.000 1.934 128 G HN 1.601 nan 8.290 nan 0.000 0.563 129 R N 1.075 121.578 120.500 0.004 0.000 2.328 129 R HA 0.203 4.543 4.340 -0.000 0.000 0.207 129 R C 1.856 178.159 176.300 0.004 0.000 1.056 129 R CA 1.090 57.193 56.100 0.004 0.000 1.016 129 R CB -1.039 29.265 30.300 0.005 0.000 0.872 129 R HN 1.132 nan 8.270 nan 0.000 0.471 130 I N 0.386 120.959 120.570 0.003 0.000 2.882 130 I HA 0.669 4.839 4.170 -0.000 0.000 0.276 130 I C 1.674 177.793 176.117 0.003 0.000 1.096 130 I CA 0.780 62.081 61.300 0.003 0.000 1.872 130 I CB -1.022 36.980 38.000 0.002 0.000 1.383 130 I HN 0.559 nan 8.210 nan 0.000 0.758 131 L N 0.444 121.669 121.223 0.003 0.000 2.600 131 L HA 0.729 5.069 4.340 -0.000 0.000 0.213 131 L C 2.103 178.974 176.870 0.003 0.000 1.045 131 L CA 1.143 55.984 54.840 0.003 0.000 0.863 131 L CB -0.769 41.292 42.059 0.003 0.000 1.189 131 L HN 0.628 nan 8.230 nan 0.000 0.484 132 G N -2.088 106.714 108.800 0.003 0.000 3.324 132 G HA2 0.457 4.417 3.960 -0.000 0.000 0.251 132 G HA3 0.457 4.417 3.960 -0.000 0.000 0.251 132 G C -0.356 174.546 174.900 0.003 0.000 1.072 132 G CA 1.147 46.249 45.100 0.003 0.000 0.787 132 G HN 0.610 nan 8.290 nan 0.000 0.537 133 P HA 0.373 nan 4.420 nan 0.000 0.306 133 P C 1.417 178.719 177.300 0.003 0.000 1.274 133 P CA 1.104 64.206 63.100 0.003 0.000 0.988 133 P CB 0.311 32.014 31.700 0.004 0.000 1.520 134 R N -0.312 120.190 120.500 0.002 0.000 2.297 134 R HA 0.549 4.889 4.340 -0.000 0.000 0.197 134 R C 1.415 177.716 176.300 0.001 0.000 0.943 134 R CA 1.368 57.469 56.100 0.002 0.000 1.038 134 R CB -0.697 29.605 30.300 0.002 0.000 0.957 134 R HN 0.534 nan 8.270 nan 0.000 0.484 135 G N -1.071 107.730 108.800 0.001 0.000 3.286 135 G HA2 0.599 4.559 3.960 -0.000 0.000 0.166 135 G HA3 0.599 4.559 3.960 -0.000 0.000 0.166 135 G C 0.911 175.811 174.900 0.001 0.000 1.155 135 G CA 0.090 45.190 45.100 0.001 0.000 0.871 135 G HN 0.898 nan 8.290 nan 0.000 0.637 140 P HA 0.825 nan 4.420 nan 0.000 0.338 140 P C 0.128 177.429 177.300 0.002 0.000 1.417 140 P CA 1.517 64.618 63.100 0.001 0.000 0.868 140 P CB -0.259 31.442 31.700 0.002 0.000 2.131 141 K N -1.202 119.200 120.400 0.003 0.000 2.235 141 K HA 0.763 5.083 4.320 -0.000 0.000 0.266 141 K C -0.397 176.206 176.600 0.005 0.000 0.980 141 K CA 0.029 56.318 56.287 0.004 0.000 0.849 141 K CB 0.935 33.438 32.500 0.005 0.000 1.098 141 K HN 1.581 nan 8.250 nan 0.000 0.445 142 A N 1.212 124.035 122.820 0.005 0.000 2.530 142 A HA 0.831 5.151 4.320 -0.000 0.000 0.297 142 A C 0.054 177.641 177.584 0.005 0.000 1.059 142 A CA 0.126 52.166 52.037 0.006 0.000 0.782 142 A CB 0.782 19.785 19.000 0.006 0.000 1.301 142 A HN 1.868 nan 8.150 nan 0.000 0.394 143 G N -0.296 108.507 108.800 0.006 0.000 2.694 143 G HA2 0.887 4.847 3.960 -0.000 0.000 0.246 143 G HA3 0.887 4.847 3.960 -0.000 0.000 0.246 143 G C 0.338 175.242 174.900 0.006 0.000 1.205 143 G CA 0.748 45.851 45.100 0.005 0.000 0.891 143 G HN 1.767 nan 8.290 nan 0.000 0.515 144 T N -1.340 113.217 114.554 0.005 0.000 2.854 144 T HA 0.624 4.974 4.350 -0.000 0.000 0.336 144 T C 0.539 175.243 174.700 0.007 0.000 1.095 144 T CA 1.850 63.953 62.100 0.006 0.000 1.118 144 T CB -0.066 68.805 68.868 0.005 0.000 1.025 144 T HN 2.081 nan 8.240 nan 0.000 0.549 145 V N 0.041 119.959 119.914 0.007 0.000 3.065 145 V HA 0.907 5.027 4.120 -0.000 0.000 0.312 145 V C 0.586 176.684 176.094 0.007 0.000 1.412 145 V CA -0.680 61.624 62.300 0.007 0.000 1.039 145 V CB 1.198 33.026 31.823 0.008 0.000 1.077 145 V HN 1.365 nan 8.190 nan 0.000 0.473 146 G N -1.146 107.658 108.800 0.007 0.000 2.415 146 G HA2 0.763 4.722 3.960 -0.000 0.000 0.269 146 G HA3 0.763 4.722 3.960 -0.000 0.000 0.269 146 G C -0.590 174.313 174.900 0.005 0.000 1.209 146 G CA 0.545 45.649 45.100 0.006 0.000 0.835 146 G HN 2.023 nan 8.290 nan 0.000 0.534 147 F N -1.078 118.875 119.950 0.004 0.000 2.480 147 F HA 0.834 5.361 4.527 -0.000 0.000 0.329 147 F C 0.412 176.214 175.800 0.003 0.000 1.091 147 F CA -0.663 57.339 58.000 0.004 0.000 0.972 147 F CB 1.301 40.303 39.000 0.003 0.000 1.150 147 F HN 1.392 nan 8.300 nan 0.000 0.467 148 N N -0.233 118.469 118.700 0.003 0.000 3.987 148 N HA 0.533 5.273 4.740 -0.000 0.000 0.170 148 N C -0.434 175.077 175.510 0.002 0.000 1.436 148 N CA 0.198 53.249 53.050 0.002 0.000 0.843 148 N CB -0.257 38.231 38.487 0.002 0.000 1.734 148 N HN 2.234 nan 8.380 nan 0.000 0.746 149 I N -0.274 120.297 120.570 0.002 0.000 3.616 149 I HA 0.612 4.782 4.170 -0.000 0.000 0.306 149 I C 1.725 177.843 176.117 0.001 0.000 1.232 149 I CA 1.312 62.613 61.300 0.001 0.000 1.182 149 I CB -0.694 37.307 38.000 0.001 0.000 1.007 149 I HN 0.932 nan 8.210 nan 0.000 0.479 150 G N -0.400 108.400 108.800 0.000 0.000 2.727 150 G HA2 0.542 4.502 3.960 -0.000 0.000 0.203 150 G HA3 0.542 4.502 3.960 -0.000 0.000 0.203 150 G C 0.454 175.354 174.900 -0.001 0.000 1.117 150 G CA 1.359 46.459 45.100 -0.000 0.000 0.817 150 G HN 1.421 nan 8.290 nan 0.000 0.553 151 E N -2.528 117.672 120.200 -0.001 0.000 2.405 151 E HA 0.516 4.866 4.350 -0.000 0.000 0.283 151 E C 0.536 177.136 176.600 -0.001 0.000 1.140 151 E CA -0.033 56.366 56.400 -0.002 0.000 0.904 151 E CB -0.136 29.562 29.700 -0.003 0.000 1.209 151 E HN 1.052 nan 8.360 nan 0.000 0.428 152 I N -0.238 120.330 120.570 -0.002 0.000 2.830 152 I HA 0.586 4.756 4.170 -0.000 0.000 0.263 152 I C 1.611 177.726 176.117 -0.003 0.000 1.230 152 I CA 1.999 63.298 61.300 -0.001 0.000 1.480 152 I CB -1.518 36.481 38.000 -0.001 0.000 1.095 152 I HN 1.704 nan 8.210 nan 0.000 0.455 153 I N -0.819 119.748 120.570 -0.005 0.000 2.797 153 I HA 1.058 5.228 4.170 -0.000 0.000 0.307 153 I C 0.230 176.345 176.117 -0.005 0.000 1.033 153 I CA -0.467 60.830 61.300 -0.006 0.000 1.071 153 I CB 0.865 38.859 38.000 -0.011 0.000 1.255 153 I HN 1.322 nan 8.210 nan 0.000 0.445 154 R N 1.314 121.812 120.500 -0.004 0.000 2.979 154 R HA 0.774 5.114 4.340 -0.000 0.000 0.286 154 R C 0.353 176.651 176.300 -0.002 0.000 0.972 154 R CA 1.032 57.130 56.100 -0.003 0.000 0.828 154 R CB -0.466 29.833 30.300 -0.002 0.000 1.368 154 R HN 2.458 nan 8.270 nan 0.000 0.511 155 E N -0.593 119.607 120.200 -0.001 0.000 2.442 155 E HA 0.471 4.821 4.350 -0.000 0.000 0.195 155 E C 1.501 178.102 176.600 0.001 0.000 1.030 155 E CA 1.601 58.001 56.400 -0.000 0.000 0.869 155 E CB 0.088 29.787 29.700 -0.001 0.000 0.857 155 E HN 2.056 nan 8.360 nan 0.000 0.505 156 I N 0.101 120.671 120.570 0.000 0.000 3.874 156 I HA 0.715 4.885 4.170 -0.000 0.000 0.331 156 I C 1.709 177.828 176.117 0.002 0.000 1.489 156 I CA 0.619 61.920 61.300 0.001 0.000 1.187 156 I CB -0.707 37.293 38.000 0.001 0.000 1.150 156 I HN 0.367 nan 8.210 nan 0.000 0.412 157 K N 0.753 121.155 120.400 0.002 0.000 3.173 157 K HA 0.823 5.143 4.320 -0.000 0.000 0.255 157 K C 0.503 177.106 176.600 0.005 0.000 1.235 157 K CA 0.402 56.691 56.287 0.003 0.000 1.250 157 K CB -0.848 31.653 32.500 0.002 0.000 1.382 157 K HN 1.548 nan 8.250 nan 0.000 0.421 158 A N -0.198 122.625 122.820 0.005 0.000 2.304 158 A HA 0.687 5.007 4.320 -0.000 0.000 0.271 158 A C 1.210 178.798 177.584 0.008 0.000 1.091 158 A CA 0.141 52.182 52.037 0.007 0.000 0.812 158 A CB -0.130 18.873 19.000 0.005 0.000 1.056 158 A HN 1.927 nan 8.150 nan 0.000 0.489 159 G N -1.075 107.731 108.800 0.010 0.000 2.392 159 G HA2 0.389 4.349 3.960 -0.000 0.000 0.256 159 G HA3 0.389 4.349 3.960 -0.000 0.000 0.256 159 G C 0.311 175.217 174.900 0.011 0.000 0.920 159 G CA 0.946 46.052 45.100 0.011 0.000 1.316 159 G HN 2.501 nan 8.290 nan 0.000 0.416 160 R N -0.730 119.778 120.500 0.013 0.000 2.585 160 R HA 0.743 5.083 4.340 -0.000 0.000 0.085 160 R C 0.758 177.068 176.300 0.016 0.000 0.570 160 R CA 1.430 57.538 56.100 0.013 0.000 0.785 160 R CB -1.333 28.974 30.300 0.011 0.000 0.922 160 R HN 2.547 nan 8.270 nan 0.000 0.617 161 I N -3.352 117.228 120.570 0.018 0.000 3.156 161 I HA 0.665 4.835 4.170 -0.000 0.000 0.375 161 I C 0.674 176.805 176.117 0.024 0.000 0.885 161 I CA 1.581 62.894 61.300 0.021 0.000 0.940 161 I CB -0.755 37.258 38.000 0.021 0.000 3.409 161 I HN 0.922 nan 8.210 nan 0.000 0.934 162 E N 0.166 120.380 120.200 0.024 0.000 2.115 162 E HA 0.789 5.139 4.350 -0.000 0.000 0.213 162 E C 1.262 177.879 176.600 0.028 0.000 0.936 162 E CA 1.550 57.969 56.400 0.030 0.000 0.947 162 E CB -0.388 29.330 29.700 0.031 0.000 1.169 162 E HN 2.197 nan 8.360 nan 0.000 0.497 163 F N -0.703 119.263 119.950 0.026 0.000 2.509 163 F HA 0.848 5.375 4.527 -0.000 0.000 0.334 163 F C 1.187 176.997 175.800 0.018 0.000 1.060 163 F CA 0.175 58.189 58.000 0.023 0.000 0.997 163 F CB 0.697 39.713 39.000 0.026 0.000 1.271 163 F HN 0.824 nan 8.300 nan 0.000 0.488 164 R N -0.415 120.094 120.500 0.016 0.000 2.787 164 R HA 0.891 5.231 4.340 -0.000 0.000 0.097 164 R C 0.121 176.429 176.300 0.013 0.000 0.862 164 R CA 0.821 56.929 56.100 0.013 0.000 0.681 164 R CB -0.535 29.772 30.300 0.012 0.000 0.589 164 R HN 2.564 nan 8.270 nan 0.000 0.348 165 N N -2.288 116.419 118.700 0.012 0.000 3.204 165 N HA 0.611 5.351 4.740 -0.000 0.000 0.285 165 N C -1.070 174.447 175.510 0.012 0.000 1.536 165 N CA 0.613 53.670 53.050 0.012 0.000 0.832 165 N CB 1.539 40.031 38.487 0.009 0.000 1.645 165 N HN 1.665 nan 8.380 nan 0.000 0.586 166 D N -1.103 119.304 120.400 0.011 0.000 2.540 166 D HA 0.669 5.309 4.640 -0.000 0.000 0.194 166 D C -0.114 176.191 176.300 0.008 0.000 1.291 166 D CA 0.556 54.563 54.000 0.011 0.000 1.158 166 D CB -0.831 39.981 40.800 0.019 0.000 1.474 166 D HN 1.056 nan 8.370 nan 0.000 0.578 167 K N -0.536 119.866 120.400 0.003 0.000 2.632 167 K HA 1.033 5.353 4.320 -0.000 0.000 0.267 167 K C 1.405 178.002 176.600 -0.005 0.000 1.028 167 K CA 0.344 56.632 56.287 0.001 0.000 1.045 167 K CB -0.643 31.857 32.500 0.001 0.000 1.400 167 K HN 1.888 nan 8.250 nan 0.000 0.522 168 T N -0.570 113.981 114.554 -0.005 0.000 2.897 168 T HA 0.366 4.716 4.350 -0.000 0.000 0.304 168 T C 1.165 175.857 174.700 -0.013 0.000 1.051 168 T CA 0.911 63.005 62.100 -0.009 0.000 1.132 168 T CB -0.353 68.511 68.868 -0.007 0.000 1.066 168 T HN 1.235 nan 8.240 nan 0.000 0.518 169 G N 0.518 109.307 108.800 -0.019 0.000 3.596 169 G HA2 0.576 4.536 3.960 -0.000 0.000 0.274 169 G HA3 0.576 4.536 3.960 -0.000 0.000 0.274 169 G C 1.215 176.102 174.900 -0.022 0.000 1.007 169 G CA 1.194 46.280 45.100 -0.024 0.000 0.825 169 G HN 2.005 nan 8.290 nan 0.000 0.508 170 A N -0.500 122.309 122.820 -0.018 0.000 1.467 170 A HA -0.371 3.949 4.320 -0.000 0.000 0.224 170 A C 2.482 180.056 177.584 -0.018 0.000 0.387 170 A CA 3.072 55.100 52.037 -0.015 0.000 1.098 170 A CB -1.754 17.238 19.000 -0.014 0.000 1.464 170 A HN 1.427 nan 8.150 nan 0.000 0.719 171 I N -2.106 118.450 120.570 -0.023 0.000 2.286 171 I HA 0.422 4.592 4.170 -0.000 0.000 0.245 171 I C 1.950 178.050 176.117 -0.029 0.000 1.104 171 I CA 2.938 64.223 61.300 -0.025 0.000 1.397 171 I CB -1.484 36.498 38.000 -0.030 0.000 1.072 171 I HN 2.651 nan 8.210 nan 0.000 0.417 172 H N -2.143 116.905 119.070 -0.035 0.000 5.381 172 H HA 0.781 5.337 4.556 -0.000 0.000 0.787 172 H C 0.637 175.935 175.328 -0.050 0.000 1.983 172 H CA -0.270 55.756 56.048 -0.038 0.000 1.552 172 H CB -0.686 29.050 29.762 -0.042 0.000 3.941 172 H HN 1.672 nan 8.280 nan 0.000 0.557 173 A N 3.605 126.403 122.820 -0.036 0.000 2.848 173 A HA 0.645 4.965 4.320 -0.000 0.000 0.181 173 A C 1.020 178.577 177.584 -0.046 0.000 1.005 173 A CA 3.386 55.402 52.037 -0.035 0.000 1.013 173 A CB -1.566 17.423 19.000 -0.018 0.000 0.808 173 A HN 2.290 nan 8.150 nan 0.000 0.570 174 P HA 0.208 nan 4.420 nan 0.000 0.297 174 P C 0.586 177.886 177.300 -0.000 0.000 1.874 174 P CA 3.456 66.553 63.100 -0.004 0.000 1.691 174 P CB -1.790 29.904 31.700 -0.010 0.000 0.389 175 V N -3.327 116.605 119.914 0.029 0.000 5.406 175 V HA 0.257 4.377 4.120 -0.000 0.000 0.323 175 V C 0.807 176.992 176.094 0.151 0.000 0.668 175 V CA 2.089 64.459 62.300 0.117 0.000 1.227 175 V CB -1.882 29.855 31.823 -0.143 0.000 1.455 175 V HN 1.879 nan 8.190 nan 0.000 0.456 176 G N 2.421 111.325 108.800 0.174 0.000 2.795 176 G HA2 1.168 5.128 3.960 -0.000 0.000 0.267 176 G HA3 1.168 5.128 3.960 -0.000 0.000 0.267 176 G C -0.047 174.880 174.900 0.045 0.000 1.362 176 G CA 0.387 45.534 45.100 0.079 0.000 1.048 176 G HN 2.073 nan 8.290 nan 0.000 0.547 177 K N -1.955 118.454 120.400 0.014 0.000 2.450 177 K HA 0.994 5.314 4.320 -0.000 0.000 0.248 177 K C -0.018 176.560 176.600 -0.036 0.000 1.056 177 K CA -0.254 56.023 56.287 -0.016 0.000 0.974 177 K CB 1.257 33.749 32.500 -0.013 0.000 1.334 177 K HN 2.304 nan 8.250 nan 0.000 0.516 178 A N -1.918 120.865 122.820 -0.061 0.000 2.549 178 A HA 0.682 5.002 4.320 -0.000 0.000 0.291 178 A C 0.716 178.226 177.584 -0.124 0.000 1.034 178 A CA 0.348 52.338 52.037 -0.078 0.000 0.655 178 A CB -0.029 18.919 19.000 -0.088 0.000 1.299 178 A HN 1.865 nan 8.150 nan 0.000 0.427 179 S N -0.591 115.015 115.700 -0.157 0.000 2.183 179 S HA 0.802 5.272 4.470 -0.000 0.000 0.189 179 S C 0.797 175.231 174.600 -0.275 0.000 1.420 179 S CA 1.675 59.744 58.200 -0.220 0.000 1.591 179 S CB -0.400 62.621 63.200 -0.300 0.000 0.525 179 S HN 2.445 nan 8.310 nan 0.000 0.388 180 F N -2.006 117.761 119.950 -0.304 0.000 2.754 180 F HA 0.796 5.323 4.527 -0.000 0.000 0.320 180 F C -2.331 173.369 175.800 -0.166 0.000 1.156 180 F CA -1.309 56.427 58.000 -0.440 0.000 0.950 180 F CB 0.936 39.242 39.000 -1.157 0.000 1.388 180 F HN 0.514 nan 8.300 nan 0.000 0.485 181 P HA 0.504 nan 4.420 nan 0.000 0.301 181 P C -1.857 175.532 177.300 0.149 0.000 1.560 181 P CA 0.955 64.102 63.100 0.078 0.000 0.784 181 P CB -1.685 30.085 31.700 0.116 0.000 1.715 182 P HA 0.704 nan 4.420 nan 0.000 0.183 182 P C -0.780 176.550 177.300 0.051 0.000 1.826 182 P CA 0.888 64.058 63.100 0.118 0.000 1.272 182 P CB 0.363 32.182 31.700 0.198 0.000 1.751 183 E N -1.413 118.810 120.200 0.038 0.000 2.500 183 E HA 0.588 4.938 4.350 -0.000 0.000 0.288 183 E C 0.182 176.809 176.600 0.044 0.000 1.147 183 E CA 0.314 56.738 56.400 0.041 0.000 0.916 183 E CB -0.145 29.567 29.700 0.021 0.000 1.181 183 E HN 0.586 nan 8.360 nan 0.000 0.433 184 K N 0.086 120.521 120.400 0.058 0.000 2.849 184 K HA 0.836 5.156 4.320 -0.000 0.000 0.175 184 K C 2.419 179.066 176.600 0.079 0.000 1.113 184 K CA 1.974 58.296 56.287 0.059 0.000 1.286 184 K CB -1.039 31.496 32.500 0.058 0.000 1.776 184 K HN 1.995 nan 8.250 nan 0.000 0.472 185 L N 0.661 121.942 121.223 0.096 0.000 2.627 185 L HA 0.634 4.974 4.340 -0.000 0.000 0.233 185 L C 2.500 179.447 176.870 0.127 0.000 1.144 185 L CA 1.539 56.455 54.840 0.126 0.000 0.892 185 L CB -1.882 40.249 42.059 0.120 0.000 1.039 185 L HN 0.798 nan 8.230 nan 0.000 0.442 186 A N -0.178 122.725 122.820 0.138 0.000 1.898 186 A HA 0.075 4.395 4.320 -0.000 0.000 0.214 186 A C 2.144 179.943 177.584 0.357 0.000 1.183 186 A CA 1.443 53.615 52.037 0.225 0.000 0.622 186 A CB -0.970 18.183 19.000 0.255 0.000 0.824 186 A HN 0.863 nan 8.150 nan 0.000 0.444 187 D N -0.794 119.709 120.400 0.171 0.000 2.403 187 D HA 0.048 4.688 4.640 -0.000 0.000 0.227 187 D C 1.159 177.529 176.300 0.117 0.000 0.995 187 D CA 1.249 55.300 54.000 0.085 0.000 0.928 187 D CB -1.530 39.269 40.800 -0.001 0.000 0.887 187 D HN 0.786 nan 8.370 nan 0.000 0.529 188 N N -0.678 118.111 118.700 0.149 0.000 2.482 188 N HA 0.435 5.175 4.740 -0.000 0.000 0.220 188 N C 1.757 177.339 175.510 0.120 0.000 1.255 188 N CA 0.733 53.862 53.050 0.132 0.000 0.850 188 N CB -0.923 37.668 38.487 0.173 0.000 1.127 188 N HN 0.884 nan 8.380 nan 0.000 0.475 189 I N -1.133 119.525 120.570 0.147 0.000 2.716 189 I HA 0.215 4.385 4.170 -0.000 0.000 0.259 189 I C 2.834 179.001 176.117 0.083 0.000 1.172 189 I CA 1.563 62.936 61.300 0.121 0.000 1.478 189 I CB -1.684 36.467 38.000 0.251 0.000 1.104 189 I HN 0.755 nan 8.210 nan 0.000 0.439 190 R N 0.948 121.492 120.500 0.074 0.000 2.185 190 R HA 0.030 4.370 4.340 -0.000 0.000 0.247 190 R C 2.326 178.653 176.300 0.045 0.000 1.159 190 R CA 2.403 58.531 56.100 0.046 0.000 0.988 190 R CB -1.794 28.522 30.300 0.027 0.000 0.871 190 R HN 1.281 nan 8.270 nan 0.000 0.458 191 A N -0.452 122.401 122.820 0.055 0.000 2.243 191 A HA 0.368 4.688 4.320 -0.000 0.000 0.195 191 A C 2.391 179.998 177.584 0.038 0.000 1.405 191 A CA 1.639 53.708 52.037 0.053 0.000 0.651 191 A CB -1.274 17.769 19.000 0.072 0.000 1.010 191 A HN 1.405 nan 8.150 nan 0.000 0.506 192 F N -0.603 119.366 119.950 0.031 0.000 2.608 192 F HA 0.256 4.783 4.527 -0.000 0.000 0.293 192 F C 1.785 177.595 175.800 0.017 0.000 1.163 192 F CA 1.882 59.893 58.000 0.019 0.000 1.488 192 F CB -1.892 37.113 39.000 0.008 0.000 1.116 192 F HN 0.621 nan 8.300 nan 0.000 0.613 193 I N -1.007 119.577 120.570 0.024 0.000 4.987 193 I HA 0.531 4.701 4.170 -0.000 0.000 0.240 193 I C 2.177 178.309 176.117 0.024 0.000 0.946 193 I CA 1.106 62.421 61.300 0.024 0.000 2.026 193 I CB -1.524 36.496 38.000 0.032 0.000 1.509 193 I HN 0.353 nan 8.210 nan 0.000 0.472 194 R N 1.015 121.532 120.500 0.029 0.000 2.159 194 R HA 0.213 4.553 4.340 -0.000 0.000 0.237 194 R C 2.337 178.652 176.300 0.026 0.000 1.131 194 R CA 2.318 58.434 56.100 0.027 0.000 0.982 194 R CB -1.750 28.568 30.300 0.029 0.000 0.868 194 R HN 1.745 nan 8.270 nan 0.000 0.453 195 A N 0.023 122.859 122.820 0.027 0.000 1.943 195 A HA 0.426 4.746 4.320 -0.000 0.000 0.213 195 A C 2.632 180.229 177.584 0.021 0.000 1.181 195 A CA 1.204 53.256 52.037 0.026 0.000 0.653 195 A CB -0.334 18.685 19.000 0.030 0.000 0.833 195 A HN 1.111 nan 8.150 nan 0.000 0.451 196 L N -0.503 120.732 121.223 0.020 0.000 2.610 196 L HA 0.398 4.738 4.340 -0.000 0.000 0.232 196 L C 2.194 179.072 176.870 0.013 0.000 1.149 196 L CA 1.988 56.837 54.840 0.015 0.000 0.872 196 L CB -2.479 39.587 42.059 0.013 0.000 0.992 196 L HN 0.731 nan 8.230 nan 0.000 0.447 197 E N 0.169 120.378 120.200 0.015 0.000 2.396 197 E HA 0.222 4.572 4.350 -0.000 0.000 0.200 197 E C 1.578 178.185 176.600 0.011 0.000 1.023 197 E CA 0.758 57.166 56.400 0.013 0.000 0.857 197 E CB -0.799 28.910 29.700 0.015 0.000 0.775 197 E HN 1.604 nan 8.360 nan 0.000 0.525 198 A N 0.080 122.907 122.820 0.011 0.000 2.752 198 A HA 0.459 4.778 4.320 -0.000 0.000 0.292 198 A C 1.034 178.623 177.584 0.008 0.000 1.597 198 A CA 1.169 53.212 52.037 0.010 0.000 1.241 198 A CB -1.449 17.557 19.000 0.010 0.000 1.061 198 A HN 1.100 nan 8.150 nan 0.000 0.576 199 H N -0.033 119.041 119.070 0.007 0.000 3.412 199 H HA 0.627 5.183 4.556 -0.000 0.000 0.233 199 H C 0.889 176.219 175.328 0.005 0.000 0.953 199 H CA 1.051 57.102 56.048 0.005 0.000 1.049 199 H CB -0.114 29.652 29.762 0.005 0.000 1.406 199 H HN 1.100 nan 8.280 nan 0.000 0.557 200 K N 1.046 121.448 120.400 0.005 0.000 2.367 200 K HA 0.808 5.128 4.320 -0.000 0.000 0.263 200 K C -2.543 174.059 176.600 0.003 0.000 1.000 200 K CA -0.674 55.615 56.287 0.004 0.000 0.891 200 K CB -0.061 32.442 32.500 0.004 0.000 1.117 200 K HN 1.499 nan 8.250 nan 0.000 0.443 201 P HA 0.678 nan 4.420 nan 0.000 0.419 201 P C -0.441 176.860 177.300 0.002 0.000 1.467 201 P CA 0.448 63.549 63.100 0.002 0.000 1.439 201 P CB 0.837 32.539 31.700 0.003 0.000 3.264 202 E N -0.128 120.072 120.200 0.001 0.000 4.019 202 E HA 0.749 5.099 4.350 -0.000 0.000 0.547 202 E C 0.943 177.544 176.600 0.001 0.000 0.480 202 E CA 0.333 56.734 56.400 0.001 0.000 3.361 202 E CB -0.225 29.476 29.700 0.001 0.000 2.299 202 E HN 1.681 nan 8.360 nan 0.000 0.456 203 G N -2.304 106.496 108.800 0.001 0.000 2.618 203 G HA2 0.642 4.602 3.960 -0.000 0.000 0.280 203 G HA3 0.642 4.602 3.960 -0.000 0.000 0.280 203 G C -0.460 174.441 174.900 0.001 0.000 1.458 203 G CA 0.637 45.738 45.100 0.001 0.000 1.224 203 G HN 1.490 nan 8.290 nan 0.000 0.576 204 A N 0.037 122.857 122.820 0.001 0.000 2.898 204 A HA 0.802 5.122 4.320 -0.000 0.000 0.192 204 A C 0.385 177.969 177.584 0.000 0.000 1.090 204 A CA 1.275 53.312 52.037 0.000 0.000 1.273 204 A CB -0.702 18.298 19.000 -0.000 0.000 1.224 204 A HN 1.997 nan 8.150 nan 0.000 0.561 205 K N -1.086 119.314 120.400 0.001 0.000 5.135 205 K HA 0.672 4.992 4.320 -0.000 0.000 0.711 205 K C 0.125 176.726 176.600 0.002 0.000 0.847 205 K CA 0.133 56.421 56.287 0.001 0.000 0.989 205 K CB -0.908 31.592 32.500 0.000 0.000 1.935 205 K HN 1.876 nan 8.250 nan 0.000 0.948 206 G N 0.457 109.258 108.800 0.002 0.000 2.704 206 G HA2 0.672 4.632 3.960 -0.000 0.000 0.279 206 G HA3 0.672 4.632 3.960 -0.000 0.000 0.279 206 G C 0.138 175.040 174.900 0.004 0.000 1.510 206 G CA 1.001 46.103 45.100 0.004 0.000 1.144 206 G HN 1.631 nan 8.290 nan 0.000 0.564 207 T N -0.374 114.183 114.554 0.005 0.000 2.825 207 T HA 0.664 5.014 4.350 -0.000 0.000 0.270 207 T C 0.141 174.846 174.700 0.008 0.000 0.919 207 T CA 1.131 63.234 62.100 0.005 0.000 1.159 207 T CB -0.899 67.972 68.868 0.006 0.000 0.889 207 T HN 1.775 nan 8.240 nan 0.000 0.565 208 F N -0.366 119.589 119.950 0.007 0.000 3.122 208 F HA 0.848 5.375 4.527 -0.000 0.000 0.325 208 F C 0.456 176.262 175.800 0.009 0.000 1.162 208 F CA -0.947 57.059 58.000 0.010 0.000 0.876 208 F CB 0.444 39.449 39.000 0.010 0.000 1.429 208 F HN 1.906 nan 8.300 nan 0.000 0.484 209 L N -1.248 119.982 121.223 0.011 0.000 2.912 209 L HA 0.524 4.864 4.340 -0.000 0.000 0.588 209 L C 0.192 177.072 176.870 0.017 0.000 1.307 209 L CA 0.793 55.639 54.840 0.011 0.000 1.067 209 L CB -2.849 39.215 42.059 0.008 0.000 1.986 209 L HN 2.992 nan 8.230 nan 0.000 0.740 210 R N -0.319 120.191 120.500 0.017 0.000 2.919 210 R HA 0.993 5.333 4.340 -0.000 0.000 0.271 210 R C 1.187 177.501 176.300 0.025 0.000 0.995 210 R CA 1.080 57.192 56.100 0.021 0.000 1.158 210 R CB -0.148 30.160 30.300 0.013 0.000 1.071 210 R HN 3.114 nan 8.270 nan 0.000 0.476 211 S N -1.906 113.810 115.700 0.027 0.000 2.615 211 S HA 0.631 5.101 4.470 -0.000 0.000 0.333 211 S C -0.532 174.073 174.600 0.009 0.000 0.834 211 S CA -0.057 58.158 58.200 0.025 0.000 0.788 211 S CB -0.566 62.668 63.200 0.057 0.000 1.061 211 S HN 2.337 nan 8.310 nan 0.000 0.497 212 V N 0.350 120.242 119.914 -0.036 0.000 2.735 212 V HA 1.230 5.350 4.120 -0.000 0.000 0.310 212 V C 0.024 176.051 176.094 -0.112 0.000 1.061 212 V CA 0.215 62.466 62.300 -0.081 0.000 0.913 212 V CB 0.594 32.381 31.823 -0.060 0.000 1.005 212 V HN 2.882 nan 8.190 nan 0.000 0.428 213 Y N 0.781 120.978 120.300 -0.171 0.000 2.989 213 Y HA 0.602 5.152 4.550 -0.000 0.000 0.400 213 Y C -0.036 175.732 175.900 -0.221 0.000 1.246 213 Y CA -0.512 57.492 58.100 -0.159 0.000 1.107 213 Y CB -1.400 36.997 38.460 -0.105 0.000 3.015 213 Y HN 2.831 nan 8.280 nan 0.000 0.359 214 V N -2.881 116.943 119.914 -0.150 0.000 3.180 214 V HA 0.897 5.017 4.120 -0.000 0.000 0.266 214 V C 1.255 177.305 176.094 -0.073 0.000 1.885 214 V CA 0.975 63.199 62.300 -0.128 0.000 0.975 214 V CB 0.316 32.046 31.823 -0.155 0.000 1.338 214 V HN 3.321 nan 8.190 nan 0.000 0.463 215 T N 0.034 114.560 114.554 -0.046 0.000 3.290 215 T HA 0.441 4.790 4.350 -0.000 0.000 0.422 215 T C 1.485 176.170 174.700 -0.025 0.000 0.771 215 T CA 4.137 66.220 62.100 -0.028 0.000 2.100 215 T CB -1.929 66.922 68.868 -0.029 0.000 1.676 215 T HN 3.407 nan 8.240 nan 0.000 0.613 216 T N -3.505 111.036 114.554 -0.022 0.000 3.994 216 T HA 0.748 5.098 4.350 -0.000 0.000 0.343 216 T C 1.452 176.143 174.700 -0.016 0.000 0.860 216 T CA 1.640 63.729 62.100 -0.017 0.000 1.249 216 T CB -0.699 68.156 68.868 -0.021 0.000 0.957 216 T HN 2.824 nan 8.240 nan 0.000 0.533 217 T N -1.513 113.027 114.554 -0.024 0.000 2.612 217 T HA 0.850 5.199 4.350 -0.000 0.000 0.275 217 T C -0.587 174.092 174.700 -0.035 0.000 1.987 217 T CA 0.858 62.946 62.100 -0.020 0.000 0.951 217 T CB -0.943 67.916 68.868 -0.016 0.000 2.138 217 T HN 2.277 nan 8.240 nan 0.000 0.454 218 M N 0.240 119.824 119.600 -0.028 0.000 2.325 218 M HA 0.865 5.345 4.480 -0.000 0.000 0.285 218 M C 0.091 176.375 176.300 -0.027 0.000 1.119 218 M CA 0.094 55.370 55.300 -0.040 0.000 0.959 218 M CB 0.824 33.395 32.600 -0.049 0.000 1.737 218 M HN 2.352 nan 8.290 nan 0.000 0.486 219 G N 1.156 109.935 108.800 -0.035 0.000 2.583 219 G HA2 1.054 5.014 3.960 -0.000 0.000 0.280 219 G HA3 1.054 5.014 3.960 -0.000 0.000 0.280 219 G C -2.579 172.305 174.900 -0.026 0.000 1.376 219 G CA -0.687 44.395 45.100 -0.030 0.000 1.043 219 G HN 1.593 nan 8.290 nan 0.000 0.538 220 P HA 0.772 nan 4.420 nan 0.000 0.396 220 P C -1.138 176.146 177.300 -0.026 0.000 1.467 220 P CA 0.741 63.829 63.100 -0.021 0.000 1.457 220 P CB 1.697 33.394 31.700 -0.005 0.000 2.971 221 S N -0.383 115.302 115.700 -0.026 0.000 2.596 221 S HA 0.983 5.453 4.470 -0.000 0.000 0.270 221 S C 0.385 174.980 174.600 -0.008 0.000 1.155 221 S CA 0.006 58.190 58.200 -0.026 0.000 0.827 221 S CB 0.500 63.665 63.200 -0.057 0.000 1.130 221 S HN 1.532 nan 8.310 nan 0.000 0.467 222 V N 0.684 120.600 119.914 0.003 0.000 2.843 222 V HA 0.495 4.615 4.120 -0.000 0.000 0.305 222 V C 0.883 176.993 176.094 0.026 0.000 1.120 222 V CA 1.272 63.583 62.300 0.018 0.000 1.254 222 V CB -0.942 30.897 31.823 0.027 0.000 0.901 222 V HN 1.621 nan 8.190 nan 0.000 0.503 223 R N 2.959 123.475 120.500 0.027 0.000 2.603 223 R HA 1.054 5.394 4.340 -0.000 0.000 0.231 223 R C 0.190 176.513 176.300 0.038 0.000 1.263 223 R CA 1.058 57.178 56.100 0.032 0.000 1.102 223 R CB 0.613 30.928 30.300 0.025 0.000 1.527 223 R HN 2.806 nan 8.270 nan 0.000 0.554 224 I N 0.000 120.592 120.570 0.037 0.000 2.984 224 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 224 I CA 0.000 nan 61.300 nan 0.000 1.566 224 I CB 0.000 nan 38.000 nan 0.000 1.214 224 I HN 0.000 nan 8.210 nan 0.000 0.494