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 2xg2_1_C 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 0.000 176.621 176.600 0.034 0.000 0.988 18 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 18 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 19 V N 2.411 122.416 119.914 0.151 0.000 3.649 19 V HA 0.070 4.190 4.120 -0.000 0.000 0.275 19 V C 0.409 176.634 176.094 0.218 0.000 1.281 19 V CA 0.550 62.942 62.300 0.153 0.000 1.143 19 V CB -0.944 30.964 31.823 0.141 0.000 0.892 19 V HN 0.594 nan 8.190 nan 0.000 0.441 20 Y N -1.387 118.916 120.300 0.006 0.000 2.974 20 Y HA 0.790 5.340 4.550 0.000 0.000 0.310 20 Y C -0.390 175.515 175.900 0.008 0.000 1.526 20 Y CA -1.226 56.878 58.100 0.007 0.000 1.087 20 Y CB 1.140 39.605 38.460 0.008 0.000 1.404 20 Y HN -0.118 nan 8.280 nan 0.000 0.491 21 T N -0.058 114.404 114.554 -0.152 0.000 3.066 21 T HA 0.486 4.836 4.350 -0.000 0.000 0.318 21 T C -0.749 173.914 174.700 -0.061 0.000 0.979 21 T CA -0.547 61.416 62.100 -0.229 0.000 1.025 21 T CB -0.244 68.580 68.868 -0.074 0.000 1.002 21 T HN 0.815 nan 8.240 nan 0.000 0.453 22 I N 3.344 123.827 120.570 -0.145 0.000 3.114 22 I HA -0.122 4.048 4.170 -0.000 0.000 0.320 22 I C 0.707 176.873 176.117 0.081 0.000 1.230 22 I CA 0.459 61.814 61.300 0.092 0.000 1.440 22 I CB 0.383 38.407 38.000 0.041 0.000 1.334 22 I HN 0.721 nan 8.210 nan 0.000 0.532 23 D N 6.736 127.207 120.400 0.117 0.000 2.332 23 D HA 0.026 4.666 4.640 -0.000 0.000 0.244 23 D C 0.054 176.389 176.300 0.059 0.000 1.136 23 D CA 0.837 54.886 54.000 0.081 0.000 0.884 23 D CB 0.096 40.946 40.800 0.085 0.000 0.906 23 D HN 0.620 nan 8.370 nan 0.000 0.520 24 E N -0.598 119.634 120.200 0.053 0.000 2.281 24 E HA 0.540 4.890 4.350 -0.000 0.000 0.266 24 E C -0.345 176.272 176.600 0.030 0.000 0.893 24 E CA -0.546 55.878 56.400 0.040 0.000 0.798 24 E CB 2.437 32.163 29.700 0.043 0.000 1.245 24 E HN -0.039 nan 8.360 nan 0.000 0.410 25 A N 1.893 124.727 122.820 0.024 0.000 2.409 25 A HA 0.188 4.508 4.320 -0.000 0.000 0.219 25 A C 0.597 178.190 177.584 0.016 0.000 2.880 25 A CA 0.246 52.294 52.037 0.017 0.000 1.554 25 A CB -0.258 18.747 19.000 0.009 0.000 0.225 25 A HN 0.501 nan 8.150 nan 0.000 0.542 26 A N 1.280 124.112 122.820 0.020 0.000 3.029 26 A HA 0.535 4.855 4.320 -0.000 0.000 0.251 26 A C 0.721 178.320 177.584 0.025 0.000 1.749 26 A CA 0.158 52.207 52.037 0.020 0.000 1.386 26 A CB -0.717 18.296 19.000 0.022 0.000 1.043 26 A HN 0.511 nan 8.150 nan 0.000 0.638 35 A N 2.229 125.071 122.820 0.036 0.000 2.483 35 A HA 0.843 5.163 4.320 -0.000 0.000 0.306 35 A C -0.509 177.113 177.584 0.062 0.000 1.137 35 A CA -0.579 51.487 52.037 0.049 0.000 0.626 35 A CB 0.875 19.910 19.000 0.058 0.000 1.352 35 A HN 0.297 nan 8.150 nan 0.000 0.508 36 K N -0.404 120.050 120.400 0.089 0.000 2.413 36 K HA 0.505 4.825 4.320 -0.000 0.000 0.204 36 K C -0.833 175.876 176.600 0.182 0.000 1.041 36 K CA 0.122 56.465 56.287 0.093 0.000 1.082 36 K CB 0.089 32.633 32.500 0.073 0.000 0.871 36 K HN 0.694 nan 8.250 nan 0.000 0.535 37 F N 0.976 120.925 119.950 -0.002 0.000 3.798 37 F HA 0.068 4.595 4.527 -0.000 0.000 0.386 37 F C -1.566 174.231 175.800 -0.004 0.000 0.924 37 F CA -0.932 57.065 58.000 -0.004 0.000 1.658 37 F CB 0.546 39.543 39.000 -0.005 0.000 2.209 37 F HN -0.179 nan 8.300 nan 0.000 0.861 38 D N 5.321 125.873 120.400 0.253 0.000 2.363 38 D HA 0.115 4.755 4.640 -0.000 0.000 0.263 38 D C 0.342 176.620 176.300 -0.036 0.000 1.258 38 D CA 0.991 55.036 54.000 0.076 0.000 0.907 38 D CB 1.020 41.865 40.800 0.076 0.000 1.107 38 D HN 0.695 nan 8.370 nan 0.000 0.495 39 E N 0.269 120.391 120.200 -0.130 0.000 2.662 39 E HA -0.043 4.307 4.350 -0.000 0.000 0.187 39 E C 0.826 177.353 176.600 -0.122 0.000 0.924 39 E CA 0.010 56.299 56.400 -0.185 0.000 1.330 39 E CB 0.505 29.969 29.700 -0.392 0.000 1.136 39 E HN 0.214 nan 8.360 nan 0.000 0.569 40 T N 0.753 115.262 114.554 -0.075 0.000 3.107 40 T HA 0.061 4.411 4.350 -0.000 0.000 0.249 40 T C 0.881 175.574 174.700 -0.012 0.000 1.096 40 T CA 0.123 62.198 62.100 -0.042 0.000 1.012 40 T CB -0.142 68.712 68.868 -0.024 0.000 0.977 40 T HN 0.120 nan 8.240 nan 0.000 0.527 41 V N 1.241 121.150 119.914 -0.007 0.000 2.584 41 V HA 0.297 4.417 4.120 -0.000 0.000 0.303 41 V C 0.154 176.262 176.094 0.024 0.000 1.035 41 V CA -0.632 61.679 62.300 0.017 0.000 1.172 41 V CB -0.003 31.830 31.823 0.016 0.000 0.896 41 V HN 0.394 nan 8.190 nan 0.000 0.486 42 E N 3.216 123.452 120.200 0.059 0.000 2.504 42 E HA 0.733 5.083 4.350 -0.000 0.000 0.253 42 E C -1.094 175.543 176.600 0.061 0.000 1.151 42 E CA -1.015 55.410 56.400 0.042 0.000 0.972 42 E CB 1.968 31.704 29.700 0.060 0.000 1.247 42 E HN 0.603 nan 8.360 nan 0.000 0.519 43 V N 2.040 121.940 119.914 -0.023 0.000 2.439 43 V HA 0.204 4.324 4.120 -0.000 0.000 0.277 43 V C -1.162 174.890 176.094 -0.069 0.000 1.008 43 V CA -0.592 61.712 62.300 0.007 0.000 0.846 43 V CB 0.494 32.310 31.823 -0.012 0.000 1.031 43 V HN 0.553 nan 8.190 nan 0.000 0.441 44 H N 1.959 121.029 119.070 -0.001 0.000 2.517 44 H HA 0.949 5.505 4.556 -0.000 0.000 0.346 44 H C 0.383 175.711 175.328 -0.001 0.000 1.222 44 H CA 0.556 56.603 56.048 -0.001 0.000 1.314 44 H CB 1.876 31.637 29.762 -0.002 0.000 1.609 44 H HN 0.857 nan 8.280 nan 0.000 0.571 45 A N 0.416 123.311 122.820 0.125 0.000 2.806 45 A HA 0.713 5.033 4.320 -0.000 0.000 0.310 45 A C -1.513 176.103 177.584 0.054 0.000 1.169 45 A CA -0.650 51.426 52.037 0.065 0.000 0.621 45 A CB 1.222 20.242 19.000 0.033 0.000 1.412 45 A HN 0.506 nan 8.150 nan 0.000 0.576 46 K N 0.124 120.543 120.400 0.032 0.000 2.335 46 K HA 0.346 4.666 4.320 -0.000 0.000 0.365 46 K C -0.833 175.777 176.600 0.015 0.000 1.490 46 K CA 0.353 56.654 56.287 0.024 0.000 1.129 46 K CB -0.508 32.007 32.500 0.024 0.000 1.406 46 K HN 1.030 nan 8.250 nan 0.000 0.487 47 L N -0.176 121.054 121.223 0.012 0.000 2.578 47 L HA 0.825 5.165 4.340 -0.000 0.000 0.193 47 L C 0.839 177.713 176.870 0.007 0.000 1.422 47 L CA -0.429 54.416 54.840 0.008 0.000 2.947 47 L CB -0.486 41.577 42.059 0.006 0.000 2.780 47 L HN 0.422 nan 8.230 nan 0.000 1.031 48 G N 0.993 109.796 108.800 0.005 0.000 2.319 48 G HA2 0.584 4.544 3.960 -0.000 0.000 0.308 48 G HA3 0.584 4.544 3.960 -0.000 0.000 0.308 48 G C -0.530 174.373 174.900 0.004 0.000 1.117 48 G CA -0.563 44.540 45.100 0.004 0.000 0.903 48 G HN 0.311 nan 8.290 nan 0.000 0.436 49 I N 2.513 123.086 120.570 0.005 0.000 2.436 49 I HA 0.027 4.197 4.170 -0.000 0.000 0.289 49 I C 0.367 176.486 176.117 0.003 0.000 1.083 49 I CA -0.146 61.157 61.300 0.005 0.000 1.372 49 I CB 0.833 38.837 38.000 0.005 0.000 1.408 49 I HN 0.451 nan 8.210 nan 0.000 0.516 50 D N 6.041 126.443 120.400 0.003 0.000 2.802 50 D HA -0.130 4.510 4.640 -0.000 0.000 0.229 50 D C -2.277 174.024 176.300 0.002 0.000 1.203 50 D CA 0.045 54.047 54.000 0.002 0.000 0.712 50 D CB -0.250 40.551 40.800 0.002 0.000 0.973 50 D HN 0.214 nan 8.370 nan 0.000 0.407 51 P HA 0.172 nan 4.420 nan 0.000 0.271 51 P C 0.650 177.950 177.300 0.001 0.000 1.226 51 P CA -0.011 63.090 63.100 0.001 0.000 0.765 51 P CB 0.715 32.416 31.700 0.001 0.000 0.835 52 R N 1.975 122.476 120.500 0.001 0.000 3.934 52 R HA -0.280 4.060 4.340 -0.000 0.000 0.384 52 R C 1.026 177.326 176.300 0.001 0.000 0.241 52 R CA 1.871 57.971 56.100 0.001 0.000 1.241 52 R CB -1.314 28.986 30.300 0.001 0.000 0.999 52 R HN 0.615 nan 8.270 nan 0.000 0.562 53 R N 1.189 121.689 120.500 0.001 0.000 2.565 53 R HA 0.275 4.615 4.340 -0.000 0.000 0.347 53 R C 0.510 176.810 176.300 0.000 0.000 1.010 53 R CA 0.459 56.559 56.100 0.000 0.000 1.126 53 R CB 0.914 31.214 30.300 0.000 0.000 1.331 53 R HN 0.466 nan 8.270 nan 0.000 0.552 54 S N 0.199 115.899 115.700 0.000 0.000 3.617 54 S HA 0.485 4.955 4.470 -0.000 0.000 0.220 54 S C -0.157 174.443 174.600 0.000 0.000 1.040 54 S CA 0.179 58.379 58.200 0.000 0.000 1.454 54 S CB 1.005 64.205 63.200 -0.000 0.000 1.045 54 S HN 0.376 nan 8.310 nan 0.000 0.658 55 D N -0.853 119.547 120.400 -0.000 0.000 5.300 55 D HA 0.191 4.831 4.640 -0.000 0.000 0.358 55 D C -1.867 174.433 176.300 -0.000 0.000 1.866 55 D CA -0.292 53.708 54.000 0.000 0.000 1.025 55 D CB -0.320 40.480 40.800 -0.000 0.000 1.561 55 D HN 0.679 nan 8.370 nan 0.000 0.704 56 Q N 0.470 120.269 119.800 -0.001 0.000 2.520 56 Q HA 0.467 4.807 4.340 -0.000 0.000 0.237 56 Q C -1.808 174.190 176.000 -0.004 0.000 0.875 56 Q CA -0.567 55.235 55.803 -0.002 0.000 1.028 56 Q CB 0.786 29.523 28.738 -0.002 0.000 1.534 56 Q HN 0.428 nan 8.270 nan 0.000 0.471 57 N N 1.639 120.336 118.700 -0.005 0.000 2.314 57 N HA 0.684 5.424 4.740 -0.000 0.000 0.304 57 N C -1.011 174.495 175.510 -0.008 0.000 1.073 57 N CA -0.505 52.541 53.050 -0.007 0.000 0.822 57 N CB 2.313 40.797 38.487 -0.006 0.000 1.280 57 N HN 0.662 nan 8.380 nan 0.000 0.489 58 V N 1.601 121.509 119.914 -0.011 0.000 2.472 58 V HA 0.632 4.752 4.120 -0.000 0.000 0.290 58 V C 0.481 176.568 176.094 -0.012 0.000 1.037 58 V CA -1.072 61.221 62.300 -0.012 0.000 0.908 58 V CB 1.176 32.989 31.823 -0.017 0.000 0.985 58 V HN 0.636 nan 8.190 nan 0.000 0.454 59 R N 3.731 124.225 120.500 -0.010 0.000 2.623 59 R HA 0.298 4.638 4.340 -0.000 0.000 0.271 59 R C 0.989 177.283 176.300 -0.011 0.000 1.043 59 R CA 0.351 56.446 56.100 -0.009 0.000 1.083 59 R CB -0.431 29.865 30.300 -0.007 0.000 0.974 59 R HN 0.985 nan 8.270 nan 0.000 0.436 60 G N 1.839 110.633 108.800 -0.009 0.000 2.800 60 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.190 60 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.190 60 G C -0.040 174.854 174.900 -0.009 0.000 1.468 60 G CA 0.922 46.016 45.100 -0.010 0.000 0.840 60 G HN 0.799 nan 8.290 nan 0.000 0.588 61 T N 0.081 114.631 114.554 -0.006 0.000 3.474 61 T HA 0.416 4.766 4.350 -0.000 0.000 0.270 61 T C 1.273 175.971 174.700 -0.005 0.000 1.079 61 T CA -0.137 61.961 62.100 -0.005 0.000 1.110 61 T CB 0.681 69.548 68.868 -0.002 0.000 1.087 61 T HN 0.034 nan 8.240 nan 0.000 0.784 62 V N 2.517 122.427 119.914 -0.006 0.000 2.232 62 V HA -0.002 4.118 4.120 -0.000 0.000 0.239 62 V C 2.297 178.387 176.094 -0.006 0.000 1.040 62 V CA 1.704 64.000 62.300 -0.007 0.000 0.996 62 V CB -0.859 30.959 31.823 -0.009 0.000 0.638 62 V HN 0.978 nan 8.190 nan 0.000 0.453 63 S N -3.315 112.381 115.700 -0.007 0.000 5.037 63 S HA 0.170 4.640 4.470 -0.000 0.000 0.158 63 S C -0.295 174.301 174.600 -0.006 0.000 1.095 63 S CA 0.026 58.221 58.200 -0.007 0.000 1.338 63 S CB 0.586 63.779 63.200 -0.012 0.000 1.762 63 S HN 0.295 nan 8.310 nan 0.000 0.498 64 L N 2.295 123.511 121.223 -0.012 0.000 0.616 64 L HA -0.037 4.303 4.340 -0.000 0.000 0.357 64 L C -1.969 174.878 176.870 -0.039 0.000 1.004 64 L CA 0.880 55.713 54.840 -0.011 0.000 1.223 64 L CB -1.259 40.808 42.059 0.014 0.000 0.132 64 L HN 0.432 nan 8.230 nan 0.000 0.117 65 P HA -0.072 nan 4.420 nan 0.000 0.231 65 P C 0.585 177.667 177.300 -0.363 0.000 1.158 65 P CA 1.414 64.380 63.100 -0.222 0.000 0.763 65 P CB 0.377 31.914 31.700 -0.273 0.000 0.805 66 H N -0.830 118.237 119.070 -0.005 0.000 4.914 66 H HA 0.576 5.132 4.556 -0.000 0.000 0.268 66 H C 0.520 175.843 175.328 -0.009 0.000 1.306 66 H CA 0.434 56.479 56.048 -0.006 0.000 0.504 66 H CB 0.535 30.292 29.762 -0.008 0.000 1.445 66 H HN -0.018 nan 8.280 nan 0.000 0.482 67 G N 0.874 109.768 108.800 0.156 0.000 3.559 67 G HA2 0.254 4.214 3.960 -0.000 0.000 0.239 67 G HA3 0.254 4.214 3.960 -0.000 0.000 0.239 67 G C 0.114 175.027 174.900 0.021 0.000 3.928 67 G CA -0.089 45.048 45.100 0.062 0.000 0.458 67 G HN 0.398 nan 8.290 nan 0.000 0.270 68 L N -0.525 120.699 121.223 0.002 0.000 5.618 68 L HA -0.285 4.055 4.340 -0.000 0.000 0.053 68 L C 1.885 178.719 176.870 -0.060 0.000 1.985 68 L CA 2.308 57.123 54.840 -0.041 0.000 1.893 68 L CB -0.396 41.641 42.059 -0.036 0.000 2.488 68 L HN 1.183 nan 8.230 nan 0.000 0.887 69 G N -2.137 106.623 108.800 -0.066 0.000 4.446 69 G HA2 0.071 4.031 3.960 -0.000 0.000 0.205 69 G HA3 0.071 4.031 3.960 -0.000 0.000 0.205 69 G C -0.109 174.761 174.900 -0.050 0.000 0.820 69 G CA -0.415 44.647 45.100 -0.064 0.000 0.792 69 G HN 0.189 nan 8.290 nan 0.000 0.525 70 K N 0.216 120.589 120.400 -0.045 0.000 2.399 70 K HA 0.429 4.749 4.320 -0.000 0.000 0.247 70 K C 0.053 176.646 176.600 -0.012 0.000 1.036 70 K CA -0.839 55.430 56.287 -0.030 0.000 0.977 70 K CB 0.600 33.079 32.500 -0.035 0.000 1.272 70 K HN 0.088 nan 8.250 nan 0.000 0.501 71 Q N 1.406 121.203 119.800 -0.006 0.000 2.489 71 Q HA 0.070 4.410 4.340 -0.000 0.000 0.231 71 Q C -0.949 175.053 176.000 0.004 0.000 1.273 71 Q CA 0.177 55.981 55.803 0.002 0.000 0.898 71 Q CB -0.604 28.134 28.738 0.000 0.000 1.545 71 Q HN 0.252 nan 8.270 nan 0.000 0.538 72 V N 6.078 125.997 119.914 0.008 0.000 2.242 72 V HA 0.070 4.190 4.120 -0.000 0.000 0.242 72 V C 0.541 176.647 176.094 0.021 0.000 1.240 72 V CA 0.153 62.459 62.300 0.010 0.000 1.211 72 V CB -0.597 31.231 31.823 0.009 0.000 1.338 72 V HN 0.587 nan 8.190 nan 0.000 0.499 73 R N 2.561 123.074 120.500 0.022 0.000 4.164 73 R HA 0.182 4.522 4.340 -0.000 0.000 0.195 73 R C -0.073 176.249 176.300 0.037 0.000 1.712 73 R CA -0.306 55.816 56.100 0.038 0.000 1.457 73 R CB 0.211 30.527 30.300 0.027 0.000 1.387 73 R HN 0.471 nan 8.270 nan 0.000 0.785 74 V N 3.565 123.500 119.914 0.034 0.000 2.220 74 V HA -0.073 4.047 4.120 -0.000 0.000 0.236 74 V C 1.277 177.393 176.094 0.036 0.000 1.314 74 V CA 0.505 62.821 62.300 0.027 0.000 1.349 74 V CB -0.324 31.511 31.823 0.020 0.000 1.428 74 V HN 0.681 nan 8.190 nan 0.000 0.495 75 L N 4.128 125.376 121.223 0.041 0.000 2.994 75 L HA 0.224 4.564 4.340 -0.000 0.000 0.256 75 L C 1.599 178.489 176.870 0.032 0.000 1.315 75 L CA -0.350 54.520 54.840 0.050 0.000 1.143 75 L CB -0.258 41.833 42.059 0.052 0.000 1.530 75 L HN 0.653 nan 8.230 nan 0.000 0.422 76 A N 1.644 124.478 122.820 0.023 0.000 2.729 76 A HA -0.035 4.285 4.320 -0.000 0.000 0.291 76 A C 0.702 178.294 177.584 0.013 0.000 1.574 76 A CA -0.020 52.026 52.037 0.014 0.000 1.194 76 A CB -0.723 18.282 19.000 0.010 0.000 1.047 76 A HN 0.572 nan 8.150 nan 0.000 0.578 77 I N 2.837 123.415 120.570 0.014 0.000 2.755 77 I HA 0.191 4.361 4.170 -0.000 0.000 0.303 77 I C 0.737 176.858 176.117 0.006 0.000 1.168 77 I CA -0.009 61.298 61.300 0.012 0.000 1.588 77 I CB -0.411 37.598 38.000 0.014 0.000 1.509 77 I HN 0.651 nan 8.210 nan 0.000 0.734 78 A N 7.605 130.427 122.820 0.003 0.000 3.068 78 A HA 0.499 4.819 4.320 -0.000 0.000 0.229 78 A C 0.102 177.685 177.584 -0.002 0.000 1.561 78 A CA -0.697 51.340 52.037 -0.000 0.000 0.876 78 A CB 0.394 19.393 19.000 -0.002 0.000 1.700 78 A HN 0.617 nan 8.150 nan 0.000 0.535 79 K N -0.442 119.956 120.400 -0.004 0.000 2.542 79 K HA 0.052 4.372 4.320 -0.000 0.000 0.276 79 K C 1.300 177.896 176.600 -0.008 0.000 0.963 79 K CA 0.531 56.815 56.287 -0.005 0.000 0.975 79 K CB 0.053 32.549 32.500 -0.006 0.000 0.901 79 K HN 0.743 nan 8.250 nan 0.000 0.506 80 G N 2.099 110.894 108.800 -0.007 0.000 2.527 80 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 80 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 80 G C 0.433 175.323 174.900 -0.016 0.000 1.117 80 G CA 0.484 45.578 45.100 -0.010 0.000 0.759 80 G HN 0.680 nan 8.290 nan 0.000 0.556 81 E N 0.214 120.405 120.200 -0.015 0.000 2.296 81 E HA 0.116 4.466 4.350 -0.000 0.000 0.196 81 E C 0.573 177.160 176.600 -0.021 0.000 1.143 81 E CA -0.072 56.317 56.400 -0.018 0.000 1.145 81 E CB 0.265 29.957 29.700 -0.013 0.000 1.215 81 E HN 0.125 nan 8.360 nan 0.000 0.447 82 K N 0.710 121.096 120.400 -0.025 0.000 2.618 82 K HA 0.212 4.532 4.320 -0.000 0.000 0.207 82 K C 0.442 177.013 176.600 -0.047 0.000 1.058 82 K CA -0.062 56.208 56.287 -0.028 0.000 1.086 82 K CB 0.770 33.259 32.500 -0.019 0.000 0.827 82 K HN 0.169 nan 8.250 nan 0.000 0.481 83 I N -0.282 120.254 120.570 -0.058 0.000 3.790 83 I HA 0.036 4.206 4.170 -0.000 0.000 0.305 83 I C 1.503 177.565 176.117 -0.091 0.000 1.253 83 I CA 0.510 61.754 61.300 -0.094 0.000 1.355 83 I CB 0.173 38.118 38.000 -0.092 0.000 1.137 83 I HN 0.079 nan 8.210 nan 0.000 0.435 84 K N 1.104 121.468 120.400 -0.061 0.000 2.103 84 K HA -0.030 4.290 4.320 -0.000 0.000 0.215 84 K C 1.627 178.202 176.600 -0.042 0.000 1.027 84 K CA 0.553 56.810 56.287 -0.050 0.000 0.953 84 K CB -0.102 32.377 32.500 -0.035 0.000 0.904 84 K HN 0.000 nan 8.250 nan 0.000 0.454 85 E N 0.512 120.694 120.200 -0.031 0.000 2.511 85 E HA -0.011 4.339 4.350 -0.000 0.000 0.196 85 E C 0.867 177.453 176.600 -0.023 0.000 1.066 85 E CA 0.034 56.420 56.400 -0.023 0.000 0.871 85 E CB 0.251 29.940 29.700 -0.017 0.000 0.863 85 E HN 0.354 nan 8.360 nan 0.000 0.520 86 A N 0.669 123.472 122.820 -0.029 0.000 2.278 86 A HA 0.061 4.381 4.320 -0.000 0.000 0.212 86 A C 0.551 178.117 177.584 -0.029 0.000 1.213 86 A CA 0.027 52.050 52.037 -0.025 0.000 0.840 86 A CB 0.151 19.136 19.000 -0.026 0.000 0.866 86 A HN 0.170 nan 8.150 nan 0.000 0.489 87 E N -0.233 119.944 120.200 -0.037 0.000 3.858 87 E HA 0.194 4.544 4.350 -0.000 0.000 0.208 87 E C -0.695 175.891 176.600 -0.024 0.000 1.041 87 E CA 0.042 56.418 56.400 -0.039 0.000 1.368 87 E CB 0.338 29.986 29.700 -0.086 0.000 1.176 87 E HN 0.636 nan 8.360 nan 0.000 0.448 88 E N -0.200 119.992 120.200 -0.013 0.000 2.703 88 E HA 0.228 4.578 4.350 -0.000 0.000 0.214 88 E C 0.348 176.948 176.600 -0.000 0.000 0.944 88 E CA 0.076 56.472 56.400 -0.006 0.000 1.299 88 E CB 1.623 31.317 29.700 -0.009 0.000 1.189 88 E HN 0.174 nan 8.360 nan 0.000 0.597 89 A N 0.148 122.968 122.820 0.001 0.000 2.378 89 A HA 0.448 4.768 4.320 -0.000 0.000 0.213 89 A C 0.724 178.311 177.584 0.006 0.000 1.712 89 A CA 0.231 52.270 52.037 0.004 0.000 1.308 89 A CB 0.033 19.034 19.000 0.002 0.000 1.006 89 A HN 0.230 nan 8.150 nan 0.000 0.466 90 G N -0.576 108.228 108.800 0.007 0.000 2.645 90 G HA2 0.645 4.605 3.960 -0.000 0.000 0.208 90 G HA3 0.645 4.605 3.960 -0.000 0.000 0.208 90 G C 0.325 175.235 174.900 0.017 0.000 1.264 90 G CA 0.806 45.912 45.100 0.009 0.000 0.586 90 G HN 1.595 nan 8.290 nan 0.000 0.952 91 A N 0.284 123.117 122.820 0.021 0.000 2.609 91 A HA 0.563 4.883 4.320 -0.000 0.000 0.291 91 A C 0.434 178.052 177.584 0.057 0.000 1.096 91 A CA 0.586 52.647 52.037 0.040 0.000 0.684 91 A CB 0.863 19.891 19.000 0.046 0.000 1.282 91 A HN 0.175 nan 8.150 nan 0.000 0.412 92 D N -0.556 119.903 120.400 0.099 0.000 2.144 92 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 92 D C -0.305 176.154 176.300 0.265 0.000 0.978 92 D CA 1.653 55.754 54.000 0.168 0.000 0.833 92 D CB 0.017 40.929 40.800 0.188 0.000 0.961 92 D HN 0.369 nan 8.370 nan 0.000 0.470 93 Y N -0.197 120.103 120.300 0.001 0.000 2.354 93 Y HA 0.407 4.957 4.550 -0.000 0.000 0.330 93 Y C -0.743 175.157 175.900 -0.000 0.000 1.011 93 Y CA -1.046 57.055 58.100 0.000 0.000 1.099 93 Y CB 2.504 40.964 38.460 0.000 0.000 1.179 93 Y HN -0.279 nan 8.280 nan 0.000 0.442 94 V N 3.926 123.849 119.914 0.015 0.000 2.376 94 V HA 0.565 4.685 4.120 -0.000 0.000 0.287 94 V C 0.608 176.705 176.094 0.006 0.000 1.015 94 V CA -1.001 61.309 62.300 0.017 0.000 0.834 94 V CB 1.375 33.192 31.823 -0.010 0.000 1.001 94 V HN 0.941 nan 8.190 nan 0.000 0.428 95 G N 2.892 111.713 108.800 0.035 0.000 2.630 95 G HA2 0.443 4.403 3.960 -0.000 0.000 0.236 95 G HA3 0.443 4.403 3.960 -0.000 0.000 0.236 95 G C 0.685 175.589 174.900 0.006 0.000 1.248 95 G CA 0.636 45.753 45.100 0.029 0.000 0.844 95 G HN 1.026 nan 8.290 nan 0.000 0.588 96 G N -0.967 107.836 108.800 0.005 0.000 2.673 96 G HA2 0.374 4.334 3.960 -0.000 0.000 0.185 96 G HA3 0.374 4.334 3.960 -0.000 0.000 0.185 96 G C 0.463 175.364 174.900 0.002 0.000 1.731 96 G CA 0.110 45.208 45.100 -0.003 0.000 0.788 96 G HN 0.525 nan 8.290 nan 0.000 0.793 97 E N -0.176 120.024 120.200 0.001 0.000 2.743 97 E HA 0.172 4.522 4.350 -0.000 0.000 0.222 97 E C 0.773 177.377 176.600 0.006 0.000 0.959 97 E CA 0.028 56.430 56.400 0.003 0.000 1.198 97 E CB 1.553 31.253 29.700 0.000 0.000 1.100 97 E HN 0.461 nan 8.360 nan 0.000 0.518 98 E N 0.390 120.595 120.200 0.009 0.000 2.460 98 E HA 0.159 4.509 4.350 -0.000 0.000 0.200 98 E C 1.070 177.682 176.600 0.020 0.000 1.011 98 E CA 0.275 56.683 56.400 0.013 0.000 0.912 98 E CB 0.646 30.354 29.700 0.012 0.000 0.953 98 E HN 0.196 nan 8.360 nan 0.000 0.494 99 I N 1.332 121.916 120.570 0.023 0.000 3.889 99 I HA 0.074 4.244 4.170 -0.000 0.000 0.332 99 I C 0.870 177.000 176.117 0.021 0.000 1.493 99 I CA -0.229 61.088 61.300 0.029 0.000 1.158 99 I CB 0.163 38.190 38.000 0.044 0.000 1.117 99 I HN 0.014 nan 8.210 nan 0.000 0.411 100 I N 0.845 121.424 120.570 0.015 0.000 4.097 100 I HA -0.101 4.069 4.170 -0.000 0.000 0.198 100 I C 1.871 177.995 176.117 0.010 0.000 1.006 100 I CA 1.010 62.317 61.300 0.011 0.000 1.446 100 I CB -0.887 37.117 38.000 0.008 0.000 1.316 100 I HN 0.301 nan 8.210 nan 0.000 0.425 101 Q N 0.860 120.665 119.800 0.008 0.000 2.387 101 Q HA -0.024 4.316 4.340 -0.000 0.000 0.211 101 Q C 1.143 177.148 176.000 0.008 0.000 0.952 101 Q CA 0.309 56.117 55.803 0.007 0.000 0.957 101 Q CB -0.147 28.594 28.738 0.005 0.000 1.002 101 Q HN 0.507 nan 8.270 nan 0.000 0.502 102 K N -0.420 119.986 120.400 0.010 0.000 2.397 102 K HA 0.307 4.627 4.320 -0.000 0.000 0.202 102 K C 1.026 177.633 176.600 0.012 0.000 1.022 102 K CA 0.750 57.044 56.287 0.011 0.000 1.141 102 K CB -0.361 32.147 32.500 0.014 0.000 0.857 102 K HN 0.283 nan 8.250 nan 0.000 0.514 103 I N -2.142 118.435 120.570 0.011 0.000 4.227 103 I HA 0.592 4.762 4.170 -0.000 0.000 0.334 103 I C 2.065 178.186 176.117 0.007 0.000 1.341 103 I CA 0.826 62.132 61.300 0.010 0.000 1.123 103 I CB 0.070 38.078 38.000 0.013 0.000 1.097 103 I HN 0.364 nan 8.210 nan 0.000 0.399 104 L N -1.180 120.046 121.223 0.006 0.000 2.693 104 L HA 0.646 4.986 4.340 -0.000 0.000 0.235 104 L C 1.304 178.176 176.870 0.004 0.000 1.127 104 L CA 1.573 56.416 54.840 0.004 0.000 0.914 104 L CB -1.220 40.842 42.059 0.004 0.000 1.193 104 L HN 0.736 nan 8.230 nan 0.000 0.502 105 D N -1.070 119.333 120.400 0.004 0.000 2.563 105 D HA 0.469 5.109 4.640 -0.000 0.000 0.237 105 D C 1.109 177.411 176.300 0.004 0.000 1.282 105 D CA 0.710 54.712 54.000 0.004 0.000 0.816 105 D CB 0.668 41.470 40.800 0.004 0.000 1.066 105 D HN 0.677 nan 8.370 nan 0.000 0.501 106 G N -1.559 107.243 108.800 0.004 0.000 4.683 106 G HA2 0.523 4.483 3.960 -0.000 0.000 0.273 106 G HA3 0.523 4.483 3.960 -0.000 0.000 0.273 106 G C 0.525 175.425 174.900 0.001 0.000 1.065 106 G CA 0.864 45.965 45.100 0.003 0.000 0.837 106 G HN 1.626 nan 8.290 nan 0.000 0.526 107 W N -1.642 119.658 121.300 0.000 0.000 3.078 107 W HA 0.278 4.938 4.660 -0.000 0.000 0.320 107 W C 1.073 177.591 176.519 -0.001 0.000 0.133 107 W CA 0.327 57.671 57.345 -0.001 0.000 0.459 107 W CB -0.856 28.602 29.460 -0.003 0.000 2.859 107 W HN 1.288 nan 8.180 nan 0.000 0.416 108 M N 1.337 120.935 119.600 -0.003 0.000 2.888 108 M HA 0.530 5.010 4.480 -0.000 0.000 0.216 108 M C 0.985 177.281 176.300 -0.006 0.000 1.291 108 M CA 2.550 57.848 55.300 -0.004 0.000 1.105 108 M CB -1.894 30.704 32.600 -0.004 0.000 1.581 108 M HN 2.405 nan 8.290 nan 0.000 0.439 109 D N -1.257 119.138 120.400 -0.007 0.000 2.531 109 D HA 0.555 5.195 4.640 -0.000 0.000 0.263 109 D C 0.799 177.092 176.300 -0.012 0.000 1.057 109 D CA 0.983 54.975 54.000 -0.013 0.000 0.909 109 D CB -0.358 40.434 40.800 -0.014 0.000 1.236 109 D HN 1.031 nan 8.370 nan 0.000 0.494 120 M N 2.316 121.925 119.600 0.015 0.000 2.167 120 M HA 0.842 5.322 4.480 -0.000 0.000 0.300 120 M C 1.244 177.551 176.300 0.012 0.000 1.171 120 M CA 1.133 56.443 55.300 0.017 0.000 1.171 120 M CB 0.275 32.886 32.600 0.019 0.000 1.396 120 M HN 2.181 nan 8.290 nan 0.000 0.466 121 G N -0.831 107.975 108.800 0.011 0.000 2.601 121 G HA2 0.815 4.775 3.960 -0.000 0.000 0.214 121 G HA3 0.815 4.775 3.960 -0.000 0.000 0.214 121 G C 0.446 175.350 174.900 0.006 0.000 2.067 121 G CA 1.007 46.111 45.100 0.007 0.000 0.774 121 G HN 2.257 nan 8.290 nan 0.000 0.729 122 A N -2.795 120.028 122.820 0.005 0.000 2.799 122 A HA 0.800 5.120 4.320 -0.000 0.000 0.308 122 A C -1.085 176.501 177.584 0.003 0.000 1.108 122 A CA 0.352 52.391 52.037 0.004 0.000 0.600 122 A CB -0.003 18.999 19.000 0.002 0.000 1.452 122 A HN 1.861 nan 8.150 nan 0.000 0.617 123 V N -0.998 118.917 119.914 0.002 0.000 3.158 123 V HA 0.913 5.033 4.120 -0.000 0.000 0.315 123 V C 0.633 176.727 176.094 0.000 0.000 1.148 123 V CA -0.434 61.866 62.300 0.001 0.000 1.042 123 V CB 1.662 33.485 31.823 0.001 0.000 1.101 123 V HN 1.854 nan 8.190 nan 0.000 0.448 124 G N -0.705 108.095 108.800 -0.000 0.000 2.613 124 G HA2 0.890 4.850 3.960 -0.000 0.000 0.303 124 G HA3 0.890 4.850 3.960 -0.000 0.000 0.303 124 G C 0.318 175.218 174.900 -0.001 0.000 1.312 124 G CA 0.571 45.670 45.100 -0.001 0.000 1.036 124 G HN 2.823 nan 8.290 nan 0.000 0.513 125 S N -2.514 113.185 115.700 -0.001 0.000 3.756 125 S HA 0.403 4.873 4.470 -0.000 0.000 0.640 125 S C 0.760 175.359 174.600 -0.001 0.000 2.059 125 S CA 1.322 59.521 58.200 -0.001 0.000 2.224 125 S CB -1.414 61.785 63.200 -0.001 0.000 0.327 125 S HN 2.164 nan 8.310 nan 0.000 1.789 126 K N -0.254 120.145 120.400 -0.001 0.000 2.758 126 K HA 0.780 5.100 4.320 -0.000 0.000 0.250 126 K C 0.198 176.798 176.600 -0.000 0.000 1.268 126 K CA 0.930 57.216 56.287 -0.001 0.000 1.228 126 K CB -0.933 31.567 32.500 -0.001 0.000 1.715 126 K HN 2.392 nan 8.250 nan 0.000 0.334 127 L N -0.151 121.072 121.223 -0.000 0.000 2.490 127 L HA 0.719 5.059 4.340 -0.000 0.000 0.261 127 L C 0.534 177.404 176.870 0.000 0.000 1.232 127 L CA -0.416 54.424 54.840 -0.000 0.000 0.892 127 L CB 0.721 42.780 42.059 -0.000 0.000 1.085 127 L HN 0.603 nan 8.230 nan 0.000 0.491 128 G N 1.069 109.870 108.800 0.000 0.000 2.789 128 G HA2 0.508 4.468 3.960 -0.000 0.000 0.281 128 G HA3 0.508 4.468 3.960 -0.000 0.000 0.281 128 G C 0.747 175.648 174.900 0.001 0.000 0.708 128 G CA 0.530 45.630 45.100 0.001 0.000 2.067 128 G HN 1.711 nan 8.290 nan 0.000 0.554 129 R N 0.768 121.268 120.500 0.001 0.000 4.154 129 R HA 0.533 4.873 4.340 -0.000 0.000 0.186 129 R C 0.636 176.938 176.300 0.002 0.000 1.750 129 R CA 0.315 56.416 56.100 0.002 0.000 1.431 129 R CB -0.920 29.381 30.300 0.002 0.000 1.383 129 R HN 1.140 nan 8.270 nan 0.000 0.788 130 I N 1.215 121.786 120.570 0.002 0.000 2.224 130 I HA 0.635 4.805 4.170 -0.000 0.000 0.293 130 I C 1.547 177.666 176.117 0.003 0.000 1.155 130 I CA 0.155 61.456 61.300 0.003 0.000 1.297 130 I CB 0.018 38.020 38.000 0.002 0.000 1.487 130 I HN 0.706 nan 8.210 nan 0.000 0.564 131 L N 2.771 123.997 121.223 0.004 0.000 2.298 131 L HA 0.745 5.085 4.340 -0.000 0.000 0.209 131 L C 1.571 178.444 176.870 0.005 0.000 1.084 131 L CA 1.293 56.135 54.840 0.004 0.000 0.816 131 L CB -0.372 41.690 42.059 0.004 0.000 0.967 131 L HN 1.360 nan 8.230 nan 0.000 0.460 132 G N -3.499 105.304 108.800 0.005 0.000 5.312 132 G HA2 0.514 4.474 3.960 -0.000 0.000 0.204 132 G HA3 0.514 4.474 3.960 -0.000 0.000 0.204 132 G C -1.347 173.558 174.900 0.007 0.000 1.097 132 G CA 1.157 46.261 45.100 0.006 0.000 0.621 132 G HN 0.630 nan 8.290 nan 0.000 0.290 133 P HA 0.511 nan 4.420 nan 0.000 0.535 133 P C 0.346 177.649 177.300 0.006 0.000 1.065 133 P CA 1.529 64.633 63.100 0.008 0.000 2.505 133 P CB 0.530 32.236 31.700 0.010 0.000 1.144 134 R N -0.277 120.225 120.500 0.005 0.000 2.617 134 R HA 0.711 5.051 4.340 -0.000 0.000 0.432 134 R C 0.953 177.254 176.300 0.002 0.000 1.018 134 R CA 1.333 57.434 56.100 0.003 0.000 1.077 134 R CB -0.208 30.094 30.300 0.003 0.000 1.394 134 R HN 0.557 nan 8.270 nan 0.000 0.608 135 G N -1.315 107.486 108.800 0.002 0.000 3.083 135 G HA2 0.503 4.463 3.960 -0.000 0.000 0.210 135 G HA3 0.503 4.463 3.960 -0.000 0.000 0.210 135 G C 0.616 175.518 174.900 0.002 0.000 1.571 135 G CA 0.835 45.936 45.100 0.002 0.000 0.727 135 G HN 1.019 nan 8.290 nan 0.000 0.988 140 P HA 0.933 nan 4.420 nan 0.000 0.438 140 P C -0.052 177.248 177.300 -0.000 0.000 1.106 140 P CA 1.478 64.577 63.100 -0.000 0.000 1.960 140 P CB -0.284 31.416 31.700 0.000 0.000 1.409 141 K N -0.986 119.415 120.400 0.001 0.000 2.095 141 K HA 0.846 5.166 4.320 -0.000 0.000 0.252 141 K C 0.192 176.793 176.600 0.002 0.000 0.977 141 K CA 0.080 56.368 56.287 0.001 0.000 0.900 141 K CB 1.314 33.815 32.500 0.002 0.000 1.060 141 K HN 1.518 nan 8.250 nan 0.000 0.449 142 A N 0.346 123.166 122.820 0.001 0.000 2.716 142 A HA 0.459 4.779 4.320 -0.000 0.000 0.197 142 A C 1.264 178.849 177.584 0.000 0.000 1.118 142 A CA 0.664 52.702 52.037 0.001 0.000 1.293 142 A CB -0.308 18.693 19.000 0.001 0.000 1.198 142 A HN 1.317 nan 8.150 nan 0.000 0.506 143 G N 0.184 108.984 108.800 0.000 0.000 2.679 143 G HA2 0.470 4.430 3.960 -0.000 0.000 0.214 143 G HA3 0.470 4.430 3.960 -0.000 0.000 0.214 143 G C 0.867 175.767 174.900 -0.000 0.000 1.315 143 G CA 2.023 47.123 45.100 -0.001 0.000 0.836 143 G HN 1.660 nan 8.290 nan 0.000 0.580 144 T N -3.405 111.149 114.554 0.000 0.000 2.661 144 T HA 0.688 5.038 4.350 -0.000 0.000 0.303 144 T C -0.863 173.837 174.700 0.001 0.000 1.658 144 T CA 0.184 62.284 62.100 0.000 0.000 0.974 144 T CB 0.195 69.063 68.868 -0.001 0.000 1.857 144 T HN 1.433 nan 8.240 nan 0.000 0.475 145 V N 0.600 120.514 119.914 0.000 0.000 2.513 145 V HA 0.809 4.929 4.120 -0.000 0.000 0.299 145 V C 0.925 177.018 176.094 -0.001 0.000 1.035 145 V CA -0.426 61.874 62.300 0.000 0.000 0.889 145 V CB 1.351 33.174 31.823 -0.000 0.000 0.988 145 V HN 1.652 nan 8.190 nan 0.000 0.440 146 G N 3.375 112.175 108.800 -0.000 0.000 2.576 146 G HA2 0.510 4.470 3.960 -0.000 0.000 0.291 146 G HA3 0.510 4.470 3.960 -0.000 0.000 0.291 146 G C 0.423 175.322 174.900 -0.002 0.000 0.782 146 G CA 0.674 45.774 45.100 -0.001 0.000 1.886 146 G HN 2.109 nan 8.290 nan 0.000 0.493 147 F N 0.152 120.101 119.950 -0.002 0.000 2.047 147 F HA 0.254 4.781 4.527 -0.000 0.000 0.356 147 F C 1.061 176.860 175.800 -0.003 0.000 1.028 147 F CA 1.099 59.098 58.000 -0.002 0.000 0.820 147 F CB -1.319 37.679 39.000 -0.002 0.000 0.684 147 F HN 1.021 nan 8.300 nan 0.000 0.478 148 N N 0.642 119.340 118.700 -0.003 0.000 2.113 148 N HA 0.482 5.222 4.740 -0.000 0.000 0.236 148 N C 2.194 177.701 175.510 -0.004 0.000 1.263 148 N CA 1.063 54.110 53.050 -0.004 0.000 0.831 148 N CB -0.569 37.916 38.487 -0.004 0.000 1.259 148 N HN 2.491 nan 8.380 nan 0.000 0.469 149 I N -0.457 120.111 120.570 -0.004 0.000 5.760 149 I HA -0.127 4.043 4.170 -0.000 0.000 0.251 149 I C 1.677 177.791 176.117 -0.005 0.000 1.734 149 I CA 2.314 63.612 61.300 -0.004 0.000 1.970 149 I CB -1.913 36.085 38.000 -0.004 0.000 3.188 149 I HN 1.289 nan 8.210 nan 0.000 0.335 150 G N -2.746 106.051 108.800 -0.006 0.000 2.645 150 G HA2 0.836 4.796 3.960 -0.000 0.000 0.208 150 G HA3 0.836 4.796 3.960 -0.000 0.000 0.208 150 G C 0.435 175.330 174.900 -0.010 0.000 1.264 150 G CA 2.171 47.267 45.100 -0.008 0.000 0.586 150 G HN 2.228 nan 8.290 nan 0.000 0.952 151 E N -1.783 118.411 120.200 -0.010 0.000 1.793 151 E HA 0.739 5.089 4.350 -0.000 0.000 0.166 151 E C -0.778 175.816 176.600 -0.010 0.000 1.568 151 E CA 0.142 56.535 56.400 -0.012 0.000 0.994 151 E CB 0.258 29.949 29.700 -0.014 0.000 1.898 151 E HN 1.623 nan 8.360 nan 0.000 0.595 152 I N -0.744 119.820 120.570 -0.011 0.000 2.743 152 I HA 0.730 4.900 4.170 -0.000 0.000 0.268 152 I C 0.529 176.642 176.117 -0.007 0.000 1.441 152 I CA 0.641 61.937 61.300 -0.008 0.000 0.912 152 I CB 0.045 38.041 38.000 -0.007 0.000 1.410 152 I HN 1.958 nan 8.210 nan 0.000 0.540 153 I N 0.720 121.286 120.570 -0.006 0.000 4.665 153 I HA 0.802 4.972 4.170 -0.000 0.000 0.360 153 I C 1.179 177.294 176.117 -0.003 0.000 1.259 153 I CA 0.827 62.125 61.300 -0.004 0.000 1.301 153 I CB -0.797 37.200 38.000 -0.006 0.000 1.746 153 I HN 1.407 nan 8.210 nan 0.000 0.598 154 R N 1.010 121.508 120.500 -0.003 0.000 3.016 154 R HA 0.605 4.945 4.340 -0.000 0.000 0.285 154 R C 0.685 176.985 176.300 -0.001 0.000 1.041 154 R CA 0.984 57.083 56.100 -0.002 0.000 1.196 154 R CB -0.745 29.553 30.300 -0.002 0.000 1.160 154 R HN 1.966 nan 8.270 nan 0.000 0.530 155 E N -1.083 119.117 120.200 -0.001 0.000 3.191 155 E HA 0.495 4.845 4.350 -0.000 0.000 0.192 155 E C 0.552 177.152 176.600 -0.001 0.000 0.972 155 E CA 0.501 56.901 56.400 0.000 0.000 1.266 155 E CB -0.376 29.324 29.700 0.001 0.000 1.076 155 E HN 1.647 nan 8.360 nan 0.000 0.462 156 I N -1.489 119.080 120.570 -0.002 0.000 3.941 156 I HA 0.769 4.939 4.170 -0.000 0.000 0.335 156 I C 1.145 177.260 176.117 -0.003 0.000 1.402 156 I CA 0.951 62.250 61.300 -0.002 0.000 1.112 156 I CB -0.205 37.793 38.000 -0.003 0.000 1.043 156 I HN 0.571 nan 8.210 nan 0.000 0.395 157 K N -0.032 120.367 120.400 -0.003 0.000 2.126 157 K HA 0.990 5.310 4.320 -0.000 0.000 0.245 157 K C -0.081 176.518 176.600 -0.003 0.000 1.068 157 K CA -0.249 56.036 56.287 -0.003 0.000 0.877 157 K CB 1.238 33.737 32.500 -0.002 0.000 1.406 157 K HN 1.845 nan 8.250 nan 0.000 0.490 158 A N -0.386 122.433 122.820 -0.003 0.000 2.881 158 A HA 0.579 4.899 4.320 -0.000 0.000 0.265 158 A C 0.161 177.744 177.584 -0.001 0.000 1.297 158 A CA 0.477 52.513 52.037 -0.002 0.000 0.989 158 A CB -0.210 18.786 19.000 -0.007 0.000 1.421 158 A HN 2.053 nan 8.150 nan 0.000 0.688 159 G N -0.773 108.028 108.800 0.002 0.000 5.609 159 G HA2 0.500 4.460 3.960 -0.000 0.000 0.195 159 G HA3 0.500 4.460 3.960 -0.000 0.000 0.195 159 G C 0.462 175.365 174.900 0.004 0.000 0.749 159 G CA 1.016 46.118 45.100 0.002 0.000 0.662 159 G HN 1.086 nan 8.290 nan 0.000 0.288 160 R N -0.355 120.149 120.500 0.007 0.000 2.087 160 R HA 0.718 5.058 4.340 -0.000 0.000 0.216 160 R C 1.541 177.847 176.300 0.010 0.000 1.114 160 R CA 1.528 57.633 56.100 0.008 0.000 1.002 160 R CB -0.441 29.864 30.300 0.009 0.000 0.903 160 R HN 1.310 nan 8.270 nan 0.000 0.445 161 I N 0.813 121.390 120.570 0.012 0.000 2.859 161 I HA 0.763 4.933 4.170 -0.000 0.000 0.296 161 I C 0.175 176.298 176.117 0.011 0.000 1.300 161 I CA -0.015 61.292 61.300 0.011 0.000 1.020 161 I CB -0.061 37.947 38.000 0.013 0.000 1.823 161 I HN 0.806 nan 8.210 nan 0.000 0.599 162 E N 0.915 121.120 120.200 0.008 0.000 2.646 162 E HA 0.938 5.288 4.350 -0.000 0.000 0.181 162 E C -0.129 176.471 176.600 0.000 0.000 0.715 162 E CA 0.015 56.421 56.400 0.009 0.000 1.031 162 E CB 0.605 30.313 29.700 0.013 0.000 1.878 162 E HN 1.982 nan 8.360 nan 0.000 0.370 163 F N -0.411 119.538 119.950 -0.001 0.000 2.495 163 F HA 0.820 5.347 4.527 -0.000 0.000 0.327 163 F C 0.980 176.774 175.800 -0.010 0.000 1.103 163 F CA -0.308 57.687 58.000 -0.009 0.000 0.949 163 F CB 0.258 39.250 39.000 -0.013 0.000 1.142 163 F HN 1.088 nan 8.300 nan 0.000 0.457 164 R N 1.045 121.537 120.500 -0.013 0.000 2.900 164 R HA 0.835 5.175 4.340 -0.000 0.000 0.198 164 R C 0.306 176.594 176.300 -0.020 0.000 1.053 164 R CA 0.585 56.676 56.100 -0.014 0.000 1.132 164 R CB -0.900 29.392 30.300 -0.013 0.000 1.041 164 R HN 2.653 nan 8.270 nan 0.000 0.499 165 N N -3.739 114.948 118.700 -0.022 0.000 3.449 165 N HA 0.602 5.342 4.740 -0.000 0.000 0.312 165 N C 0.063 175.556 175.510 -0.028 0.000 1.582 165 N CA 1.016 54.049 53.050 -0.029 0.000 0.850 165 N CB 0.105 38.577 38.487 -0.026 0.000 1.822 165 N HN 1.221 nan 8.380 nan 0.000 0.577 166 D N -2.845 117.536 120.400 -0.032 0.000 3.612 166 D HA 0.965 5.605 4.640 -0.000 0.000 0.152 166 D C 0.686 176.973 176.300 -0.022 0.000 1.365 166 D CA 2.244 56.228 54.000 -0.027 0.000 1.440 166 D CB -0.534 40.245 40.800 -0.034 0.000 1.533 166 D HN 1.547 nan 8.370 nan 0.000 0.347 167 K N -2.869 117.518 120.400 -0.022 0.000 2.214 167 K HA 0.817 5.137 4.320 -0.000 0.000 0.259 167 K C 1.341 177.933 176.600 -0.013 0.000 0.675 167 K CA 1.241 57.519 56.287 -0.016 0.000 0.540 167 K CB -0.658 31.835 32.500 -0.010 0.000 1.349 167 K HN 1.506 nan 8.250 nan 0.000 0.369 168 T N -1.347 113.203 114.554 -0.007 0.000 4.169 168 T HA 0.485 4.835 4.350 -0.000 0.000 0.413 168 T C 1.428 176.129 174.700 0.001 0.000 1.164 168 T CA 2.130 64.229 62.100 -0.002 0.000 0.996 168 T CB -0.376 68.492 68.868 0.000 0.000 1.636 168 T HN 2.123 nan 8.240 nan 0.000 0.511 169 G N -2.733 106.070 108.800 0.005 0.000 4.694 169 G HA2 0.553 4.513 3.960 -0.000 0.000 0.218 169 G HA3 0.553 4.513 3.960 -0.000 0.000 0.218 169 G C 0.675 175.580 174.900 0.008 0.000 0.652 169 G CA 1.025 46.130 45.100 0.008 0.000 0.904 169 G HN 2.025 nan 8.290 nan 0.000 0.667 170 A N -2.116 120.707 122.820 0.006 0.000 2.887 170 A HA 0.218 4.538 4.320 -0.000 0.000 0.257 170 A C 1.868 179.457 177.584 0.007 0.000 1.372 170 A CA 3.336 55.376 52.037 0.006 0.000 0.879 170 A CB -2.004 16.999 19.000 0.005 0.000 1.082 170 A HN 2.312 nan 8.150 nan 0.000 0.703 171 I N -5.612 114.963 120.570 0.010 0.000 4.459 171 I HA 0.540 4.710 4.170 -0.000 0.000 0.284 171 I C 1.037 177.163 176.117 0.015 0.000 1.075 171 I CA 1.581 62.888 61.300 0.011 0.000 1.426 171 I CB -1.018 36.989 38.000 0.011 0.000 2.037 171 I HN 2.121 nan 8.210 nan 0.000 0.497 172 H N -0.070 119.012 119.070 0.021 0.000 2.889 172 H HA 1.071 5.627 4.556 -0.000 0.000 0.279 172 H C 0.420 175.761 175.328 0.022 0.000 1.553 172 H CA -0.108 55.958 56.048 0.030 0.000 1.593 172 H CB 0.986 30.778 29.762 0.050 0.000 1.718 172 H HN 2.524 nan 8.280 nan 0.000 0.901 173 A N -2.530 120.304 122.820 0.024 0.000 2.552 173 A HA 0.888 5.208 4.320 -0.000 0.000 0.308 173 A C -1.662 175.919 177.584 -0.006 0.000 1.114 173 A CA 0.607 52.648 52.037 0.007 0.000 0.610 173 A CB 0.004 19.008 19.000 0.007 0.000 1.402 173 A HN 2.119 nan 8.150 nan 0.000 0.563 174 P HA 0.395 nan 4.420 nan 0.000 0.295 174 P C 1.283 178.546 177.300 -0.062 0.000 0.874 174 P CA 4.036 67.116 63.100 -0.033 0.000 0.845 174 P CB -2.430 29.253 31.700 -0.029 0.000 0.984 175 V N -3.160 116.684 119.914 -0.117 0.000 3.605 175 V HA 0.403 4.523 4.120 -0.000 0.000 0.515 175 V C 0.898 176.919 176.094 -0.121 0.000 0.682 175 V CA 1.855 64.062 62.300 -0.156 0.000 2.069 175 V CB -1.578 30.187 31.823 -0.097 0.000 2.488 175 V HN 2.546 nan 8.190 nan 0.000 0.512 176 G N 2.125 110.841 108.800 -0.140 0.000 2.428 176 G HA2 1.088 5.048 3.960 -0.000 0.000 0.305 176 G HA3 1.088 5.048 3.960 -0.000 0.000 0.305 176 G C -0.235 174.616 174.900 -0.082 0.000 1.260 176 G CA 1.416 46.463 45.100 -0.088 0.000 0.853 176 G HN 2.465 nan 8.290 nan 0.000 0.480 177 K N -2.033 118.336 120.400 -0.052 0.000 3.248 177 K HA 0.998 5.318 4.320 -0.000 0.000 0.255 177 K C 0.899 177.482 176.600 -0.028 0.000 1.395 177 K CA 2.014 58.277 56.287 -0.040 0.000 1.139 177 K CB -0.067 32.414 32.500 -0.033 0.000 2.091 177 K HN 2.487 nan 8.250 nan 0.000 0.408 178 A N -2.639 120.169 122.820 -0.019 0.000 3.963 178 A HA 0.725 5.045 4.320 -0.000 0.000 0.283 178 A C 1.211 178.804 177.584 0.015 0.000 1.085 178 A CA 1.102 53.135 52.037 -0.006 0.000 0.591 178 A CB -0.166 18.820 19.000 -0.024 0.000 1.632 178 A HN 1.386 nan 8.150 nan 0.000 0.761 179 S N -2.414 113.305 115.700 0.032 0.000 3.414 179 S HA 0.823 5.293 4.470 -0.000 0.000 0.193 179 S C 0.356 174.972 174.600 0.027 0.000 0.825 179 S CA 1.173 59.435 58.200 0.103 0.000 0.837 179 S CB 0.190 63.553 63.200 0.272 0.000 0.940 179 S HN 2.554 nan 8.310 nan 0.000 0.639 180 F N -0.987 118.886 119.950 -0.128 0.000 2.714 180 F HA 0.649 5.176 4.527 -0.000 0.000 0.313 180 F C -3.249 172.365 175.800 -0.309 0.000 1.104 180 F CA -0.822 57.027 58.000 -0.250 0.000 1.005 180 F CB 0.403 39.232 39.000 -0.286 0.000 1.268 180 F HN 0.417 nan 8.300 nan 0.000 0.449 181 P HA 0.860 nan 4.420 nan 0.000 0.224 181 P C -2.330 174.936 177.300 -0.056 0.000 1.784 181 P CA -0.175 62.852 63.100 -0.122 0.000 1.198 181 P CB 0.569 32.219 31.700 -0.083 0.000 1.654 182 P HA 0.685 nan 4.420 nan 0.000 0.402 182 P C -0.847 176.433 177.300 -0.034 0.000 1.071 182 P CA 1.178 64.258 63.100 -0.034 0.000 1.249 182 P CB 0.368 32.052 31.700 -0.026 0.000 2.590 183 E N -1.756 118.434 120.200 -0.017 0.000 1.513 183 E HA 0.780 5.130 4.350 -0.000 0.000 0.186 183 E C 0.650 177.262 176.600 0.020 0.000 1.981 183 E CA 1.019 57.426 56.400 0.011 0.000 1.180 183 E CB -0.373 29.345 29.700 0.029 0.000 1.421 183 E HN 0.692 nan 8.360 nan 0.000 0.699 184 K N -1.337 119.082 120.400 0.033 0.000 2.758 184 K HA 0.828 5.147 4.320 -0.000 0.000 0.247 184 K C 2.068 178.695 176.600 0.043 0.000 1.155 184 K CA 1.603 57.910 56.287 0.034 0.000 1.011 184 K CB -0.806 31.712 32.500 0.031 0.000 1.633 184 K HN 1.949 nan 8.250 nan 0.000 0.438 185 L N 1.603 122.856 121.223 0.050 0.000 2.862 185 L HA 0.744 5.084 4.340 -0.000 0.000 0.240 185 L C 1.824 178.743 176.870 0.082 0.000 1.283 185 L CA 0.767 55.642 54.840 0.059 0.000 1.117 185 L CB -1.467 40.620 42.059 0.047 0.000 1.444 185 L HN 0.766 nan 8.230 nan 0.000 0.456 186 A N -1.531 121.347 122.820 0.096 0.000 2.278 186 A HA 0.361 4.681 4.320 -0.000 0.000 0.212 186 A C 1.706 179.379 177.584 0.148 0.000 1.213 186 A CA 0.927 53.073 52.037 0.181 0.000 0.840 186 A CB -0.732 18.357 19.000 0.147 0.000 0.866 186 A HN 0.924 nan 8.150 nan 0.000 0.489 187 D N -1.197 119.256 120.400 0.087 0.000 2.340 187 D HA 0.231 4.871 4.640 -0.000 0.000 0.220 187 D C 0.893 177.238 176.300 0.074 0.000 1.039 187 D CA 0.702 54.743 54.000 0.068 0.000 0.866 187 D CB -1.006 39.824 40.800 0.050 0.000 0.913 187 D HN 0.691 nan 8.370 nan 0.000 0.523 188 N N -0.649 118.101 118.700 0.084 0.000 2.320 188 N HA 0.481 5.221 4.740 -0.000 0.000 0.237 188 N C 1.585 177.130 175.510 0.059 0.000 1.129 188 N CA 0.591 53.682 53.050 0.068 0.000 0.854 188 N CB -0.361 38.165 38.487 0.066 0.000 1.083 188 N HN 0.812 nan 8.380 nan 0.000 0.504 189 I N -1.796 118.823 120.570 0.083 0.000 3.419 189 I HA 0.441 4.611 4.170 -0.000 0.000 0.286 189 I C 2.511 178.653 176.117 0.042 0.000 1.268 189 I CA 1.375 62.713 61.300 0.063 0.000 1.414 189 I CB -1.355 36.753 38.000 0.179 0.000 1.074 189 I HN 0.725 nan 8.210 nan 0.000 0.457 190 R N 0.352 120.878 120.500 0.044 0.000 2.312 190 R HA 0.693 5.033 4.340 -0.000 0.000 0.205 190 R C 1.728 178.041 176.300 0.023 0.000 0.904 190 R CA 0.899 57.016 56.100 0.029 0.000 1.052 190 R CB -0.871 29.448 30.300 0.031 0.000 1.014 190 R HN 1.273 nan 8.270 nan 0.000 0.503 191 A N -1.592 121.243 122.820 0.026 0.000 2.532 191 A HA 0.582 4.902 4.320 -0.000 0.000 0.273 191 A C 1.034 178.627 177.584 0.015 0.000 1.342 191 A CA 0.668 52.719 52.037 0.023 0.000 0.929 191 A CB -0.671 18.349 19.000 0.033 0.000 1.051 191 A HN 1.265 nan 8.150 nan 0.000 0.521 192 F N -3.093 116.861 119.950 0.007 0.000 2.960 192 F HA 0.367 4.894 4.527 -0.000 0.000 0.403 192 F C 1.287 177.083 175.800 -0.007 0.000 0.955 192 F CA 0.635 58.634 58.000 -0.002 0.000 1.010 192 F CB 0.047 39.041 39.000 -0.009 0.000 1.255 192 F HN 0.393 nan 8.300 nan 0.000 0.559 193 I N -0.418 120.148 120.570 -0.005 0.000 4.227 193 I HA 0.717 4.887 4.170 -0.000 0.000 0.334 193 I C 1.348 177.461 176.117 -0.006 0.000 1.341 193 I CA 1.858 63.153 61.300 -0.008 0.000 1.123 193 I CB -0.400 37.594 38.000 -0.010 0.000 1.097 193 I HN 0.957 nan 8.210 nan 0.000 0.399 194 R N -0.274 120.225 120.500 -0.002 0.000 3.071 194 R HA 0.689 5.029 4.340 -0.000 0.000 0.138 194 R C 1.946 178.247 176.300 0.002 0.000 0.826 194 R CA 1.072 57.170 56.100 -0.003 0.000 1.659 194 R CB -0.670 29.627 30.300 -0.006 0.000 1.678 194 R HN 1.447 nan 8.270 nan 0.000 0.514 195 A N 0.173 122.997 122.820 0.007 0.000 2.307 195 A HA 0.655 4.975 4.320 -0.000 0.000 0.218 195 A C 1.102 178.691 177.584 0.009 0.000 1.228 195 A CA 1.236 53.280 52.037 0.011 0.000 0.857 195 A CB -0.057 18.953 19.000 0.016 0.000 0.897 195 A HN 1.562 nan 8.150 nan 0.000 0.495 196 L N -1.960 119.266 121.223 0.006 0.000 3.035 196 L HA 0.747 5.087 4.340 -0.000 0.000 0.338 196 L C -0.188 176.682 176.870 0.000 0.000 1.292 196 L CA 0.768 55.611 54.840 0.004 0.000 0.764 196 L CB -1.046 41.016 42.059 0.006 0.000 1.187 196 L HN 0.690 nan 8.230 nan 0.000 0.574 197 E N -0.055 120.144 120.200 -0.001 0.000 2.777 197 E HA 0.813 5.163 4.350 -0.000 0.000 0.375 197 E C -0.679 175.919 176.600 -0.003 0.000 1.093 197 E CA 0.503 56.901 56.400 -0.003 0.000 0.755 197 E CB 0.556 30.252 29.700 -0.006 0.000 1.595 197 E HN 2.358 nan 8.360 nan 0.000 0.380 198 A N 0.372 123.191 122.820 -0.002 0.000 2.402 198 A HA 0.917 5.237 4.320 -0.000 0.000 0.291 198 A C -0.116 177.467 177.584 -0.002 0.000 1.051 198 A CA 0.262 52.298 52.037 -0.002 0.000 0.716 198 A CB 0.595 19.594 19.000 -0.001 0.000 1.223 198 A HN 2.020 nan 8.150 nan 0.000 0.425 199 H N 0.411 119.479 119.070 -0.003 0.000 3.229 199 H HA 0.698 5.254 4.556 -0.000 0.000 0.211 199 H C -0.129 175.198 175.328 -0.003 0.000 1.364 199 H CA 0.673 56.720 56.048 -0.002 0.000 1.270 199 H CB -0.204 29.557 29.762 -0.003 0.000 2.309 199 H HN 1.548 nan 8.280 nan 0.000 0.520 200 K N -0.263 120.135 120.400 -0.002 0.000 3.054 200 K HA 0.750 5.070 4.320 -0.000 0.000 0.203 200 K C -2.930 173.668 176.600 -0.002 0.000 1.126 200 K CA -0.103 56.182 56.287 -0.003 0.000 1.023 200 K CB -0.213 32.284 32.500 -0.004 0.000 0.722 200 K HN 1.215 nan 8.250 nan 0.000 0.441 201 P HA 0.753 nan 4.420 nan 0.000 0.331 201 P C 0.088 177.388 177.300 -0.000 0.000 1.635 201 P CA 0.708 63.808 63.100 -0.000 0.000 1.342 201 P CB 1.580 33.280 31.700 0.000 0.000 1.714 202 E N 0.843 121.043 120.200 0.000 0.000 2.016 202 E HA 0.470 4.820 4.350 -0.000 0.000 0.200 202 E C 1.115 177.715 176.600 0.001 0.000 0.949 202 E CA 1.065 57.465 56.400 0.000 0.000 0.879 202 E CB -0.701 28.999 29.700 0.000 0.000 0.846 202 E HN 1.008 nan 8.360 nan 0.000 0.507 203 G N -1.912 106.889 108.800 0.001 0.000 2.723 203 G HA2 0.620 4.580 3.960 -0.000 0.000 0.295 203 G HA3 0.620 4.580 3.960 -0.000 0.000 0.295 203 G C -0.034 174.867 174.900 0.001 0.000 1.464 203 G CA 0.732 45.833 45.100 0.001 0.000 1.012 203 G HN 0.973 nan 8.290 nan 0.000 0.522 204 A N 1.471 124.292 122.820 0.002 0.000 1.761 204 A HA 0.899 5.219 4.320 -0.000 0.000 0.168 204 A C 1.388 178.974 177.584 0.002 0.000 1.884 204 A CA 1.780 53.818 52.037 0.002 0.000 1.217 204 A CB -0.371 18.630 19.000 0.002 0.000 0.934 204 A HN 1.718 nan 8.150 nan 0.000 0.682 205 K N -1.723 118.678 120.400 0.002 0.000 3.069 205 K HA 0.515 4.835 4.320 -0.000 0.000 0.280 205 K C 0.642 177.244 176.600 0.003 0.000 2.717 205 K CA 1.163 57.452 56.287 0.002 0.000 1.549 205 K CB -0.471 32.031 32.500 0.003 0.000 2.952 205 K HN 2.165 nan 8.250 nan 0.000 0.391 206 G N -0.384 108.418 108.800 0.003 0.000 2.768 206 G HA2 0.614 4.574 3.960 -0.000 0.000 0.297 206 G HA3 0.614 4.574 3.960 -0.000 0.000 0.297 206 G C -0.242 174.661 174.900 0.005 0.000 1.430 206 G CA 0.778 45.880 45.100 0.004 0.000 1.030 206 G HN 1.144 nan 8.290 nan 0.000 0.553 207 T N -0.734 113.824 114.554 0.005 0.000 3.477 207 T HA 0.660 5.010 4.350 -0.000 0.000 0.347 207 T C -0.013 174.692 174.700 0.008 0.000 1.567 207 T CA -0.004 62.100 62.100 0.007 0.000 1.169 207 T CB -0.857 68.015 68.868 0.007 0.000 1.196 207 T HN 1.609 nan 8.240 nan 0.000 0.768 208 F N 1.558 121.513 119.950 0.008 0.000 2.388 208 F HA 0.833 5.360 4.527 -0.000 0.000 0.358 208 F C 0.564 176.370 175.800 0.010 0.000 1.122 208 F CA -0.541 57.463 58.000 0.008 0.000 1.056 208 F CB 0.402 39.405 39.000 0.005 0.000 1.155 208 F HN 1.027 nan 8.300 nan 0.000 0.461 209 L N 0.931 122.161 121.223 0.013 0.000 1.386 209 L HA 0.618 4.958 4.340 -0.000 0.000 0.053 209 L C 1.963 178.845 176.870 0.020 0.000 1.630 209 L CA 1.651 56.501 54.840 0.017 0.000 1.044 209 L CB -1.526 40.550 42.059 0.028 0.000 2.006 209 L HN 2.554 nan 8.230 nan 0.000 0.416 210 R N -0.364 120.153 120.500 0.029 0.000 3.946 210 R HA 0.109 4.449 4.340 -0.000 0.000 0.329 210 R C 1.056 177.377 176.300 0.035 0.000 1.209 210 R CA 2.005 58.123 56.100 0.030 0.000 0.909 210 R CB -3.215 27.096 30.300 0.018 0.000 1.355 210 R HN 2.930 nan 8.270 nan 0.000 0.539 211 S N -0.431 115.293 115.700 0.041 0.000 2.494 211 S HA 0.821 5.291 4.470 -0.000 0.000 0.312 211 S C 0.908 175.549 174.600 0.069 0.000 1.121 211 S CA 0.320 58.538 58.200 0.029 0.000 1.068 211 S CB 0.106 63.304 63.200 -0.002 0.000 1.141 211 S HN 2.036 nan 8.310 nan 0.000 0.527 212 V N 0.814 120.772 119.914 0.073 0.000 3.420 212 V HA 0.935 5.055 4.120 -0.000 0.000 0.295 212 V C 0.645 176.792 176.094 0.089 0.000 1.201 212 V CA -0.482 61.897 62.300 0.131 0.000 0.995 212 V CB -0.141 31.738 31.823 0.093 0.000 1.244 212 V HN 2.396 nan 8.190 nan 0.000 0.466 213 Y N -2.807 117.557 120.300 0.106 0.000 2.635 213 Y HA 0.472 5.022 4.550 -0.000 0.000 0.027 213 Y C -0.262 175.673 175.900 0.058 0.000 1.847 213 Y CA -0.340 57.799 58.100 0.064 0.000 1.327 213 Y CB -1.788 36.691 38.460 0.031 0.000 1.982 213 Y HN 2.702 nan 8.280 nan 0.000 0.272 214 V N 1.437 121.394 119.914 0.070 0.000 3.103 214 V HA 1.122 5.242 4.120 -0.000 0.000 0.311 214 V C 1.824 177.940 176.094 0.038 0.000 1.322 214 V CA 0.588 62.922 62.300 0.058 0.000 1.063 214 V CB 1.050 32.955 31.823 0.137 0.000 1.090 214 V HN 3.038 nan 8.190 nan 0.000 0.462 215 T N -1.654 112.918 114.554 0.030 0.000 4.107 215 T HA 0.222 4.572 4.350 -0.000 0.000 0.332 215 T C 1.587 176.298 174.700 0.018 0.000 0.795 215 T CA 4.413 66.526 62.100 0.022 0.000 1.900 215 T CB -2.094 66.787 68.868 0.021 0.000 1.940 215 T HN 3.111 nan 8.240 nan 0.000 0.832 216 T N -3.670 110.893 114.554 0.015 0.000 3.469 216 T HA 0.743 5.093 4.350 -0.000 0.000 0.089 216 T C 1.454 176.160 174.700 0.010 0.000 0.507 216 T CA 1.365 63.474 62.100 0.015 0.000 0.604 216 T CB -0.654 68.226 68.868 0.021 0.000 0.707 216 T HN 1.719 nan 8.240 nan 0.000 0.195 217 T N -0.390 114.170 114.554 0.010 0.000 2.923 217 T HA 0.927 5.277 4.350 -0.000 0.000 0.282 217 T C 0.416 175.115 174.700 -0.002 0.000 1.137 217 T CA 1.127 63.230 62.100 0.005 0.000 0.958 217 T CB 0.009 68.882 68.868 0.009 0.000 1.961 217 T HN 2.192 nan 8.240 nan 0.000 0.586 218 M N 0.780 120.377 119.600 -0.004 0.000 2.331 218 M HA 0.621 5.101 4.480 -0.000 0.000 0.228 218 M C -0.221 176.074 176.300 -0.008 0.000 0.986 218 M CA -0.232 55.060 55.300 -0.012 0.000 0.972 218 M CB 0.606 33.190 32.600 -0.028 0.000 2.359 218 M HN 1.466 nan 8.290 nan 0.000 0.459 219 G N 2.670 111.471 108.800 0.001 0.000 3.963 219 G HA2 0.632 4.592 3.960 -0.000 0.000 0.315 219 G HA3 0.632 4.592 3.960 -0.000 0.000 0.315 219 G C -1.196 173.704 174.900 0.001 0.000 1.254 219 G CA -0.282 44.819 45.100 0.001 0.000 1.395 219 G HN 1.060 nan 8.290 nan 0.000 0.538 220 P HA 0.585 nan 4.420 nan 0.000 0.244 220 P C 1.165 178.457 177.300 -0.012 0.000 1.632 220 P CA 0.973 64.067 63.100 -0.009 0.000 0.944 220 P CB -0.540 31.148 31.700 -0.019 0.000 1.569 221 S N -0.619 115.072 115.700 -0.015 0.000 2.463 221 S HA 0.559 5.029 4.470 -0.000 0.000 0.241 221 S C 1.116 175.704 174.600 -0.020 0.000 1.299 221 S CA 0.674 58.858 58.200 -0.027 0.000 0.979 221 S CB -0.392 62.783 63.200 -0.041 0.000 0.950 221 S HN 0.469 nan 8.310 nan 0.000 0.516 222 V N 0.847 120.745 119.914 -0.027 0.000 2.267 222 V HA 0.661 4.781 4.120 -0.000 0.000 0.254 222 V C 0.573 176.666 176.094 -0.002 0.000 1.144 222 V CA 0.063 62.354 62.300 -0.015 0.000 0.992 222 V CB -1.183 30.627 31.823 -0.022 0.000 1.199 222 V HN 1.106 nan 8.190 nan 0.000 0.493 223 R N 2.888 123.391 120.500 0.005 0.000 2.893 223 R HA 1.058 5.398 4.340 -0.000 0.000 0.245 223 R C -0.134 176.174 176.300 0.014 0.000 1.192 223 R CA 0.662 56.770 56.100 0.013 0.000 1.077 223 R CB 1.267 31.577 30.300 0.018 0.000 1.253 223 R HN 2.484 nan 8.270 nan 0.000 0.505 224 I N 0.000 120.579 120.570 0.015 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