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 2wdi_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 0.000 176.639 176.600 0.066 0.000 0.988 18 K CA 0.000 56.299 56.287 0.020 0.000 0.838 18 K CB 0.000 32.510 32.500 0.016 0.000 1.064 19 V N 1.150 121.132 119.914 0.114 0.000 0.395 19 V HA -0.421 3.699 4.120 -0.000 0.000 0.091 19 V C 0.053 176.365 176.094 0.362 0.000 2.724 19 V CA 2.649 65.076 62.300 0.212 0.000 3.804 19 V CB -2.216 29.777 31.823 0.283 0.000 1.063 19 V HN 1.128 nan 8.190 nan 0.000 1.117 20 Y N -1.945 118.358 120.300 0.005 0.000 1.972 20 Y HA 0.421 4.971 4.550 -0.000 0.000 0.309 20 Y C 0.175 176.079 175.900 0.007 0.000 1.565 20 Y CA 0.030 58.134 58.100 0.006 0.000 1.064 20 Y CB 0.052 38.515 38.460 0.006 0.000 4.714 20 Y HN 0.388 nan 8.280 nan 0.000 0.143 21 T N 1.950 116.294 114.554 -0.349 0.000 3.477 21 T HA 0.450 4.800 4.350 -0.000 0.000 0.347 21 T C -0.192 174.082 174.700 -0.709 0.000 1.567 21 T CA -0.411 61.467 62.100 -0.369 0.000 1.169 21 T CB -1.020 67.778 68.868 -0.116 0.000 1.196 21 T HN 0.475 nan 8.240 nan 0.000 0.768 22 I N 3.656 123.832 120.570 -0.656 0.000 2.818 22 I HA -0.023 4.147 4.170 -0.000 0.000 0.285 22 I C 1.068 177.025 176.117 -0.267 0.000 1.160 22 I CA 0.123 61.122 61.300 -0.503 0.000 1.370 22 I CB -0.355 37.489 38.000 -0.260 0.000 1.440 22 I HN 0.630 nan 8.210 nan 0.000 0.555 23 D N 4.888 125.159 120.400 -0.215 0.000 2.264 23 D HA -0.149 4.491 4.640 -0.000 0.000 0.208 23 D C 1.236 177.501 176.300 -0.057 0.000 0.966 23 D CA 0.980 54.922 54.000 -0.095 0.000 0.864 23 D CB 0.331 41.112 40.800 -0.033 0.000 0.933 23 D HN 0.516 nan 8.370 nan 0.000 0.499 24 E N 0.697 120.864 120.200 -0.054 0.000 2.510 24 E HA -0.041 4.309 4.350 -0.000 0.000 0.202 24 E C 1.657 178.237 176.600 -0.034 0.000 1.072 24 E CA 0.122 56.506 56.400 -0.027 0.000 0.883 24 E CB -0.182 29.509 29.700 -0.016 0.000 0.818 24 E HN 0.241 nan 8.360 nan 0.000 0.548 25 A N 0.846 123.635 122.820 -0.052 0.000 1.874 25 A HA 0.131 4.451 4.320 -0.000 0.000 0.214 25 A C 1.989 179.551 177.584 -0.038 0.000 1.189 25 A CA 0.926 52.934 52.037 -0.048 0.000 0.615 25 A CB -0.321 18.641 19.000 -0.063 0.000 0.830 25 A HN 0.251 nan 8.150 nan 0.000 0.443 26 A N 0.972 123.767 122.820 -0.041 0.000 2.358 26 A HA 0.269 4.589 4.320 -0.000 0.000 0.232 26 A C 0.983 178.552 177.584 -0.025 0.000 1.498 26 A CA 0.061 52.075 52.037 -0.039 0.000 1.400 26 A CB -1.083 17.885 19.000 -0.054 0.000 0.852 26 A HN 0.690 nan 8.150 nan 0.000 0.605 35 A N 1.121 123.960 122.820 0.032 0.000 2.643 35 A HA 0.623 4.943 4.320 -0.000 0.000 0.134 35 A C -0.718 176.897 177.584 0.052 0.000 1.483 35 A CA 0.051 52.107 52.037 0.032 0.000 2.373 35 A CB -0.160 18.852 19.000 0.021 0.000 2.418 35 A HN 0.391 nan 8.150 nan 0.000 1.040 36 K N 0.753 121.188 120.400 0.058 0.000 2.127 36 K HA 0.541 4.861 4.320 -0.000 0.000 0.240 36 K C -0.319 176.377 176.600 0.160 0.000 1.024 36 K CA -0.929 55.412 56.287 0.091 0.000 0.918 36 K CB 0.067 32.610 32.500 0.071 0.000 1.108 36 K HN 0.527 nan 8.250 nan 0.000 0.485 37 F N 2.533 122.481 119.950 -0.003 0.000 2.548 37 F HA -0.110 4.417 4.527 -0.000 0.000 0.403 37 F C 0.065 175.859 175.800 -0.009 0.000 1.004 37 F CA -0.183 57.814 58.000 -0.005 0.000 1.177 37 F CB 0.360 39.358 39.000 -0.004 0.000 0.974 37 F HN 0.524 nan 8.300 nan 0.000 0.541 38 D N 7.229 127.609 120.400 -0.034 0.000 2.449 38 D HA -0.069 4.571 4.640 -0.000 0.000 0.278 38 D C 0.306 176.334 176.300 -0.453 0.000 1.417 38 D CA 1.049 54.926 54.000 -0.205 0.000 1.192 38 D CB 0.196 40.926 40.800 -0.117 0.000 1.129 38 D HN 0.697 nan 8.370 nan 0.000 0.539 39 E N -0.129 119.875 120.200 -0.327 0.000 2.862 39 E HA -0.017 4.333 4.350 -0.000 0.000 0.204 39 E C 1.014 177.517 176.600 -0.161 0.000 0.966 39 E CA -0.008 56.204 56.400 -0.313 0.000 1.257 39 E CB 0.770 30.267 29.700 -0.338 0.000 1.053 39 E HN 0.108 nan 8.360 nan 0.000 0.487 40 T N 0.474 114.958 114.554 -0.116 0.000 3.100 40 T HA 0.039 4.389 4.350 -0.000 0.000 0.253 40 T C 1.059 175.726 174.700 -0.055 0.000 1.118 40 T CA 0.123 62.184 62.100 -0.065 0.000 1.058 40 T CB -0.113 68.728 68.868 -0.044 0.000 0.953 40 T HN 0.118 nan 8.240 nan 0.000 0.515 41 V N 0.676 120.542 119.914 -0.079 0.000 3.209 41 V HA 0.308 4.428 4.120 -0.000 0.000 0.305 41 V C 0.020 176.097 176.094 -0.027 0.000 1.127 41 V CA -0.425 61.840 62.300 -0.059 0.000 1.235 41 V CB 0.298 32.070 31.823 -0.085 0.000 0.987 41 V HN 0.493 nan 8.190 nan 0.000 0.499 42 E N 1.609 121.815 120.200 0.009 0.000 2.437 42 E HA 0.716 5.066 4.350 -0.000 0.000 0.253 42 E C -0.890 175.733 176.600 0.037 0.000 0.905 42 E CA -0.916 55.517 56.400 0.055 0.000 0.871 42 E CB 2.108 31.940 29.700 0.220 0.000 1.649 42 E HN 0.332 nan 8.360 nan 0.000 0.422 43 V N 0.298 120.234 119.914 0.037 0.000 3.265 43 V HA 0.129 4.249 4.120 -0.000 0.000 0.346 43 V C -0.647 175.453 176.094 0.010 0.000 1.447 43 V CA -0.333 61.972 62.300 0.007 0.000 1.179 43 V CB -0.479 31.328 31.823 -0.027 0.000 1.103 43 V HN 0.536 nan 8.190 nan 0.000 0.530 44 H N 1.434 120.491 119.070 -0.021 0.000 3.152 44 H HA 0.351 4.907 4.556 -0.000 0.000 0.319 44 H C 0.609 175.929 175.328 -0.014 0.000 0.994 44 H CA 1.615 57.653 56.048 -0.017 0.000 1.370 44 H CB 0.764 30.516 29.762 -0.018 0.000 1.322 44 H HN 0.602 nan 8.280 nan 0.000 0.590 45 A N 2.369 125.228 122.820 0.065 0.000 4.106 45 A HA 0.747 5.067 4.320 -0.000 0.000 0.175 45 A C -0.865 176.742 177.584 0.039 0.000 0.668 45 A CA -0.298 51.763 52.037 0.041 0.000 0.819 45 A CB 0.944 19.948 19.000 0.008 0.000 1.738 45 A HN 0.511 nan 8.150 nan 0.000 0.848 46 K N -0.315 120.096 120.400 0.018 0.000 2.104 46 K HA 0.240 4.560 4.320 -0.000 0.000 0.392 46 K C -1.188 175.417 176.600 0.008 0.000 1.692 46 K CA 0.559 56.855 56.287 0.015 0.000 1.183 46 K CB -1.049 31.464 32.500 0.023 0.000 1.399 46 K HN 1.176 nan 8.250 nan 0.000 0.464 47 L N -0.080 121.144 121.223 0.003 0.000 2.793 47 L HA 0.928 5.268 4.340 -0.000 0.000 0.242 47 L C 0.653 177.524 176.870 0.002 0.000 1.315 47 L CA -0.856 53.985 54.840 0.002 0.000 1.263 47 L CB 0.315 42.373 42.059 -0.001 0.000 2.076 47 L HN 0.485 nan 8.230 nan 0.000 0.575 48 G N 0.930 109.730 108.800 0.001 0.000 2.367 48 G HA2 0.419 4.379 3.960 -0.000 0.000 0.280 48 G HA3 0.419 4.379 3.960 -0.000 0.000 0.280 48 G C -0.100 174.800 174.900 -0.000 0.000 1.175 48 G CA -0.345 44.756 45.100 0.001 0.000 1.001 48 G HN 0.339 nan 8.290 nan 0.000 0.437 49 I N 1.893 122.463 120.570 0.000 0.000 3.185 49 I HA -0.127 4.043 4.170 -0.000 0.000 0.300 49 I C 1.107 177.223 176.117 -0.001 0.000 1.245 49 I CA -0.379 60.921 61.300 -0.000 0.000 1.413 49 I CB 0.298 38.298 38.000 0.001 0.000 1.324 49 I HN 0.656 nan 8.210 nan 0.000 0.588 50 D N 5.753 126.152 120.400 -0.001 0.000 2.659 50 D HA -0.063 4.577 4.640 -0.000 0.000 0.264 50 D C -2.330 173.969 176.300 -0.001 0.000 1.329 50 D CA -0.711 53.288 54.000 -0.002 0.000 0.963 50 D CB -0.649 40.149 40.800 -0.002 0.000 1.136 50 D HN 0.307 nan 8.370 nan 0.000 0.554 51 P HA 0.194 nan 4.420 nan 0.000 0.294 51 P C 0.626 177.925 177.300 -0.001 0.000 1.294 51 P CA -0.518 62.582 63.100 -0.001 0.000 0.827 51 P CB 1.936 33.636 31.700 -0.001 0.000 0.992 52 R N 2.007 122.507 120.500 -0.000 0.000 3.442 52 R HA -0.244 4.096 4.340 -0.000 0.000 0.216 52 R C 0.342 176.642 176.300 -0.001 0.000 0.747 52 R CA 1.620 57.720 56.100 -0.000 0.000 1.290 52 R CB -1.468 28.832 30.300 -0.000 0.000 0.787 52 R HN 0.538 nan 8.270 nan 0.000 0.625 53 R N 0.947 121.447 120.500 -0.001 0.000 2.688 53 R HA 0.294 4.634 4.340 -0.000 0.000 0.396 53 R C -0.753 175.546 176.300 -0.001 0.000 1.081 53 R CA 0.401 56.501 56.100 -0.001 0.000 1.093 53 R CB 1.550 31.849 30.300 -0.001 0.000 1.338 53 R HN 0.571 nan 8.270 nan 0.000 0.613 54 S N -1.221 114.478 115.700 -0.001 0.000 3.047 54 S HA 0.452 4.922 4.470 -0.000 0.000 0.308 54 S C -1.264 173.335 174.600 -0.002 0.000 1.245 54 S CA -0.400 57.799 58.200 -0.002 0.000 1.109 54 S CB 1.703 64.902 63.200 -0.002 0.000 1.417 54 S HN 0.123 nan 8.310 nan 0.000 0.555 55 D N -0.097 120.301 120.400 -0.003 0.000 5.084 55 D HA 0.308 4.948 4.640 -0.000 0.000 0.336 55 D C -1.441 174.856 176.300 -0.005 0.000 1.840 55 D CA -0.147 53.851 54.000 -0.004 0.000 0.994 55 D CB -0.269 40.529 40.800 -0.004 0.000 1.589 55 D HN 0.842 nan 8.370 nan 0.000 0.701 56 Q N 0.290 120.086 119.800 -0.007 0.000 2.418 56 Q HA 0.612 4.952 4.340 -0.000 0.000 0.282 56 Q C -1.514 174.480 176.000 -0.010 0.000 1.044 56 Q CA -0.804 54.994 55.803 -0.008 0.000 0.813 56 Q CB 2.235 30.967 28.738 -0.010 0.000 1.428 56 Q HN 0.450 nan 8.270 nan 0.000 0.402 57 N N 1.509 120.202 118.700 -0.010 0.000 2.542 57 N HA 0.275 5.015 4.740 -0.000 0.000 0.288 57 N C -0.340 175.163 175.510 -0.012 0.000 1.115 57 N CA -0.197 52.846 53.050 -0.012 0.000 0.924 57 N CB 2.064 40.546 38.487 -0.009 0.000 1.526 57 N HN 0.735 nan 8.380 nan 0.000 0.515 58 V N 1.719 121.624 119.914 -0.016 0.000 4.096 58 V HA 0.360 4.480 4.120 -0.000 0.000 0.290 58 V C 0.580 176.668 176.094 -0.011 0.000 1.025 58 V CA -0.049 62.241 62.300 -0.016 0.000 1.064 58 V CB -0.074 31.736 31.823 -0.021 0.000 1.187 58 V HN 0.573 nan 8.190 nan 0.000 0.462 59 R N 0.134 120.629 120.500 -0.010 0.000 2.732 59 R HA 0.581 4.921 4.340 -0.000 0.000 0.278 59 R C 0.178 176.475 176.300 -0.005 0.000 0.976 59 R CA -0.207 55.890 56.100 -0.006 0.000 0.963 59 R CB 0.934 31.231 30.300 -0.004 0.000 1.150 59 R HN 1.075 nan 8.270 nan 0.000 0.478 60 G N 0.819 109.617 108.800 -0.003 0.000 2.396 60 G HA2 0.254 4.214 3.960 -0.000 0.000 0.292 60 G HA3 0.254 4.214 3.960 -0.000 0.000 0.292 60 G C 0.148 175.049 174.900 0.001 0.000 1.106 60 G CA 0.303 45.403 45.100 -0.001 0.000 1.055 60 G HN 0.817 nan 8.290 nan 0.000 0.424 61 T N -1.819 112.735 114.554 0.000 0.000 3.704 61 T HA -0.257 4.093 4.350 -0.000 0.000 0.388 61 T C 0.300 175.003 174.700 0.005 0.000 0.763 61 T CA 0.114 62.215 62.100 0.003 0.000 2.005 61 T CB -2.469 66.403 68.868 0.007 0.000 1.752 61 T HN 1.062 nan 8.240 nan 0.000 0.747 62 V N 2.461 122.376 119.914 0.002 0.000 2.442 62 V HA 0.027 4.147 4.120 -0.000 0.000 0.272 62 V C 2.182 178.282 176.094 0.011 0.000 0.989 62 V CA 0.734 63.037 62.300 0.005 0.000 1.123 62 V CB -0.626 31.198 31.823 0.002 0.000 1.008 62 V HN 0.929 nan 8.190 nan 0.000 0.469 63 S N 4.012 119.720 115.700 0.013 0.000 2.545 63 S HA -0.277 4.193 4.470 -0.000 0.000 0.311 63 S C 1.133 175.751 174.600 0.029 0.000 1.239 63 S CA 1.919 60.131 58.200 0.019 0.000 1.200 63 S CB -0.428 62.782 63.200 0.018 0.000 1.217 63 S HN 0.944 nan 8.310 nan 0.000 0.441 64 L N 0.609 121.851 121.223 0.031 0.000 2.932 64 L HA -0.078 4.262 4.340 -0.000 0.000 0.604 64 L C -2.449 174.463 176.870 0.070 0.000 1.002 64 L CA 0.151 55.019 54.840 0.046 0.000 1.316 64 L CB -0.663 41.420 42.059 0.041 0.000 1.668 64 L HN 0.194 nan 8.230 nan 0.000 0.803 65 P HA -0.005 nan 4.420 nan 0.000 0.229 65 P C 0.410 177.749 177.300 0.065 0.000 1.597 65 P CA 0.687 63.815 63.100 0.047 0.000 1.030 65 P CB 0.032 31.747 31.700 0.026 0.000 1.897 66 H N -0.202 118.875 119.070 0.012 0.000 2.359 66 H HA 0.059 4.615 4.556 -0.000 0.000 0.166 66 H C 1.595 176.934 175.328 0.018 0.000 0.898 66 H CA 1.425 57.482 56.048 0.015 0.000 0.819 66 H CB 0.832 30.600 29.762 0.009 0.000 0.888 66 H HN 0.287 nan 8.280 nan 0.000 0.441 67 G N 2.295 111.201 108.800 0.176 0.000 4.148 67 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.221 67 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.221 67 G C 0.868 175.833 174.900 0.109 0.000 1.373 67 G CA 0.562 45.729 45.100 0.112 0.000 0.940 67 G HN 0.491 nan 8.290 nan 0.000 0.610 68 L N -0.075 121.253 121.223 0.175 0.000 4.367 68 L HA -0.187 4.153 4.340 -0.000 0.000 0.424 68 L C 1.636 178.559 176.870 0.089 0.000 1.152 68 L CA 0.900 55.812 54.840 0.119 0.000 0.974 68 L CB -1.690 40.353 42.059 -0.026 0.000 2.012 68 L HN 2.391 nan 8.230 nan 0.000 0.922 69 G N 0.629 109.479 108.800 0.083 0.000 2.357 69 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.282 69 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.282 69 G C 0.419 175.353 174.900 0.057 0.000 0.910 69 G CA 0.518 45.658 45.100 0.066 0.000 1.267 69 G HN 0.291 nan 8.290 nan 0.000 0.476 70 K N -0.029 120.396 120.400 0.042 0.000 2.185 70 K HA 0.231 4.551 4.320 -0.000 0.000 0.271 70 K C 0.721 177.341 176.600 0.033 0.000 1.013 70 K CA -0.800 55.506 56.287 0.032 0.000 0.943 70 K CB 1.029 33.539 32.500 0.017 0.000 0.998 70 K HN 0.374 nan 8.250 nan 0.000 0.468 71 Q N 2.176 121.996 119.800 0.033 0.000 2.903 71 Q HA 0.044 4.384 4.340 -0.000 0.000 0.243 71 Q C -0.932 175.088 176.000 0.033 0.000 1.366 71 Q CA 0.104 55.929 55.803 0.036 0.000 0.898 71 Q CB -0.739 28.021 28.738 0.036 0.000 1.718 71 Q HN 0.256 nan 8.270 nan 0.000 0.557 72 V N 4.673 124.607 119.914 0.033 0.000 2.439 72 V HA 0.167 4.287 4.120 -0.000 0.000 0.271 72 V C 0.570 176.687 176.094 0.039 0.000 1.040 72 V CA -0.016 62.302 62.300 0.030 0.000 1.002 72 V CB 0.654 32.493 31.823 0.026 0.000 1.000 72 V HN 0.538 nan 8.190 nan 0.000 0.477 73 R N 3.715 124.238 120.500 0.039 0.000 3.436 73 R HA 0.296 4.636 4.340 -0.000 0.000 0.247 73 R C -0.595 175.732 176.300 0.045 0.000 1.434 73 R CA -0.501 55.630 56.100 0.052 0.000 1.543 73 R CB 0.747 31.075 30.300 0.045 0.000 1.289 73 R HN 0.578 nan 8.270 nan 0.000 0.664 74 V N 3.446 123.385 119.914 0.042 0.000 2.484 74 V HA -0.113 4.007 4.120 -0.000 0.000 0.276 74 V C 0.879 176.996 176.094 0.039 0.000 0.976 74 V CA 0.538 62.858 62.300 0.033 0.000 1.141 74 V CB -0.197 31.642 31.823 0.027 0.000 0.975 74 V HN 0.611 nan 8.190 nan 0.000 0.466 75 L N 6.229 127.471 121.223 0.031 0.000 2.395 75 L HA 0.454 4.794 4.340 -0.000 0.000 0.268 75 L C 1.068 177.953 176.870 0.025 0.000 1.223 75 L CA -0.388 54.470 54.840 0.031 0.000 1.093 75 L CB 0.037 42.109 42.059 0.021 0.000 1.349 75 L HN 0.732 nan 8.230 nan 0.000 0.427 76 A N 4.418 127.255 122.820 0.029 0.000 2.473 76 A HA 0.060 4.380 4.320 -0.000 0.000 0.282 76 A C 1.180 178.776 177.584 0.020 0.000 1.163 76 A CA -0.261 51.789 52.037 0.022 0.000 0.827 76 A CB 0.030 19.043 19.000 0.021 0.000 1.098 76 A HN 0.722 nan 8.150 nan 0.000 0.515 77 I N 2.419 122.998 120.570 0.015 0.000 3.294 77 I HA -0.079 4.091 4.170 -0.000 0.000 0.287 77 I C 1.636 177.760 176.117 0.012 0.000 1.328 77 I CA 0.737 62.045 61.300 0.013 0.000 1.375 77 I CB -1.829 36.177 38.000 0.010 0.000 1.045 77 I HN 0.736 nan 8.210 nan 0.000 0.522 78 A N 0.996 123.825 122.820 0.014 0.000 2.630 78 A HA -0.191 4.129 4.320 -0.000 0.000 0.231 78 A C 1.347 178.938 177.584 0.012 0.000 1.023 78 A CA 0.473 52.517 52.037 0.012 0.000 0.773 78 A CB -0.105 18.903 19.000 0.013 0.000 0.923 78 A HN 0.455 nan 8.150 nan 0.000 0.497 79 K N 1.368 121.773 120.400 0.009 0.000 2.665 79 K HA 0.129 4.449 4.320 -0.000 0.000 0.196 79 K C 1.213 177.819 176.600 0.010 0.000 1.021 79 K CA 0.739 57.031 56.287 0.008 0.000 1.066 79 K CB -0.458 32.046 32.500 0.006 0.000 0.849 79 K HN 1.528 nan 8.250 nan 0.000 0.500 80 G N 1.276 110.083 108.800 0.012 0.000 2.141 80 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.231 80 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.231 80 G C 0.357 175.264 174.900 0.012 0.000 0.984 80 G CA 0.129 45.237 45.100 0.014 0.000 0.660 80 G HN 0.497 nan 8.290 nan 0.000 0.525 81 E N -0.812 119.394 120.200 0.009 0.000 2.541 81 E HA 0.151 4.501 4.350 -0.000 0.000 0.219 81 E C 1.101 177.704 176.600 0.004 0.000 0.922 81 E CA -0.238 56.165 56.400 0.006 0.000 1.095 81 E CB 0.459 30.162 29.700 0.004 0.000 1.112 81 E HN 0.306 nan 8.360 nan 0.000 0.516 82 K N 1.519 121.923 120.400 0.006 0.000 3.165 82 K HA 0.202 4.522 4.320 -0.000 0.000 0.259 82 K C 0.088 176.691 176.600 0.004 0.000 1.282 82 K CA 0.007 56.296 56.287 0.004 0.000 1.259 82 K CB 0.426 32.929 32.500 0.006 0.000 1.546 82 K HN 0.045 nan 8.250 nan 0.000 0.384 83 I N -0.223 120.347 120.570 0.001 0.000 4.240 83 I HA 0.044 4.214 4.170 -0.000 0.000 0.331 83 I C 0.656 176.757 176.117 -0.025 0.000 1.381 83 I CA 0.314 61.612 61.300 -0.003 0.000 1.136 83 I CB 0.229 38.236 38.000 0.013 0.000 1.137 83 I HN 0.099 nan 8.210 nan 0.000 0.411 84 K N 0.884 121.270 120.400 -0.022 0.000 2.374 84 K HA 0.279 4.599 4.320 -0.000 0.000 0.202 84 K C 0.658 177.239 176.600 -0.031 0.000 1.040 84 K CA 0.199 56.468 56.287 -0.030 0.000 1.085 84 K CB 1.133 33.621 32.500 -0.019 0.000 0.873 84 K HN 0.172 nan 8.250 nan 0.000 0.539 85 E N -0.890 119.293 120.200 -0.028 0.000 2.614 85 E HA 0.108 4.458 4.350 -0.000 0.000 0.192 85 E C 0.302 176.889 176.600 -0.022 0.000 0.930 85 E CA 0.077 56.462 56.400 -0.025 0.000 1.346 85 E CB 1.123 30.814 29.700 -0.016 0.000 1.252 85 E HN 0.165 nan 8.360 nan 0.000 0.647 86 A N 0.759 123.566 122.820 -0.022 0.000 2.275 86 A HA 0.096 4.416 4.320 -0.000 0.000 0.212 86 A C 1.402 178.973 177.584 -0.022 0.000 1.201 86 A CA 0.248 52.277 52.037 -0.012 0.000 0.843 86 A CB 0.027 19.027 19.000 0.000 0.000 0.873 86 A HN 0.042 nan 8.150 nan 0.000 0.492 87 E N -0.295 119.873 120.200 -0.052 0.000 2.473 87 E HA 0.069 4.419 4.350 -0.000 0.000 0.204 87 E C -0.493 176.063 176.600 -0.074 0.000 0.994 87 E CA 0.185 56.528 56.400 -0.095 0.000 0.945 87 E CB 0.451 30.038 29.700 -0.188 0.000 0.990 87 E HN 0.614 nan 8.360 nan 0.000 0.493 88 E N -0.091 120.079 120.200 -0.049 0.000 3.626 88 E HA 0.381 4.731 4.350 -0.000 0.000 0.245 88 E C -0.613 175.975 176.600 -0.020 0.000 1.236 88 E CA -0.171 56.208 56.400 -0.035 0.000 1.072 88 E CB 1.653 31.330 29.700 -0.039 0.000 1.309 88 E HN 0.119 nan 8.360 nan 0.000 0.400 89 A N 0.305 123.118 122.820 -0.012 0.000 2.487 89 A HA 0.460 4.780 4.320 -0.000 0.000 0.192 89 A C 0.959 178.544 177.584 0.001 0.000 1.709 89 A CA 0.194 52.228 52.037 -0.005 0.000 1.105 89 A CB 0.431 19.428 19.000 -0.005 0.000 1.081 89 A HN 0.506 nan 8.150 nan 0.000 0.445 90 G N -1.521 107.281 108.800 0.003 0.000 3.268 90 G HA2 0.554 4.514 3.960 -0.000 0.000 0.220 90 G HA3 0.554 4.514 3.960 -0.000 0.000 0.220 90 G C 0.060 174.969 174.900 0.015 0.000 0.942 90 G CA 0.967 46.073 45.100 0.010 0.000 0.918 90 G HN 1.850 nan 8.290 nan 0.000 0.658 91 A N -0.132 122.695 122.820 0.013 0.000 2.533 91 A HA 0.795 5.115 4.320 -0.000 0.000 0.293 91 A C 0.453 178.049 177.584 0.021 0.000 1.228 91 A CA 0.575 52.627 52.037 0.025 0.000 0.689 91 A CB 0.685 19.703 19.000 0.030 0.000 1.303 91 A HN 0.226 nan 8.150 nan 0.000 0.444 92 D N -1.842 118.591 120.400 0.055 0.000 2.525 92 D HA 0.209 4.849 4.640 -0.000 0.000 0.248 92 D C 0.017 176.323 176.300 0.009 0.000 1.000 92 D CA 1.020 55.059 54.000 0.064 0.000 0.923 92 D CB 0.177 41.074 40.800 0.161 0.000 1.101 92 D HN 0.435 nan 8.370 nan 0.000 0.493 93 Y N -0.390 119.913 120.300 0.005 0.000 2.805 93 Y HA 0.500 5.050 4.550 -0.000 0.000 0.323 93 Y C -0.686 175.216 175.900 0.004 0.000 1.279 93 Y CA -1.020 57.083 58.100 0.004 0.000 1.103 93 Y CB 2.403 40.866 38.460 0.004 0.000 1.324 93 Y HN -0.087 nan 8.280 nan 0.000 0.498 94 V N -1.053 118.991 119.914 0.216 0.000 2.971 94 V HA 0.789 4.909 4.120 -0.000 0.000 0.281 94 V C -0.536 175.623 176.094 0.108 0.000 1.470 94 V CA -0.537 61.832 62.300 0.114 0.000 0.966 94 V CB 0.820 32.678 31.823 0.057 0.000 1.156 94 V HN 0.988 nan 8.190 nan 0.000 0.441 95 G N 1.289 110.133 108.800 0.072 0.000 2.849 95 G HA2 0.967 4.927 3.960 -0.000 0.000 0.174 95 G HA3 0.967 4.927 3.960 -0.000 0.000 0.174 95 G C 0.199 175.122 174.900 0.037 0.000 1.370 95 G CA -0.077 45.056 45.100 0.054 0.000 1.040 95 G HN 1.691 nan 8.290 nan 0.000 0.582 96 G N -1.850 106.966 108.800 0.027 0.000 2.894 96 G HA2 0.396 4.356 3.960 -0.000 0.000 0.164 96 G HA3 0.396 4.356 3.960 -0.000 0.000 0.164 96 G C -0.146 174.762 174.900 0.014 0.000 1.180 96 G CA -0.052 45.060 45.100 0.020 0.000 0.997 96 G HN 0.409 nan 8.290 nan 0.000 0.572 97 E N 0.322 120.529 120.200 0.012 0.000 2.474 97 E HA 0.136 4.486 4.350 -0.000 0.000 0.195 97 E C 1.107 177.712 176.600 0.008 0.000 1.039 97 E CA 0.131 56.536 56.400 0.009 0.000 0.881 97 E CB 0.674 30.379 29.700 0.008 0.000 0.970 97 E HN 0.551 nan 8.360 nan 0.000 0.486 98 E N 0.366 120.572 120.200 0.010 0.000 2.474 98 E HA 0.062 4.412 4.350 -0.000 0.000 0.194 98 E C 1.333 177.937 176.600 0.006 0.000 1.041 98 E CA 0.289 56.694 56.400 0.008 0.000 0.874 98 E CB 0.316 30.023 29.700 0.010 0.000 0.914 98 E HN 0.319 nan 8.360 nan 0.000 0.498 99 I N 0.644 121.217 120.570 0.006 0.000 3.956 99 I HA -0.028 4.142 4.170 -0.000 0.000 0.333 99 I C 1.652 177.770 176.117 0.002 0.000 1.302 99 I CA -0.089 61.213 61.300 0.003 0.000 1.122 99 I CB 0.207 38.209 38.000 0.004 0.000 1.013 99 I HN 0.088 nan 8.210 nan 0.000 0.405 100 I N 0.933 121.505 120.570 0.003 0.000 2.163 100 I HA -0.215 3.955 4.170 -0.000 0.000 0.240 100 I C 1.954 178.072 176.117 0.001 0.000 1.081 100 I CA 1.991 63.293 61.300 0.003 0.000 1.353 100 I CB -0.677 37.325 38.000 0.004 0.000 1.054 100 I HN 0.391 nan 8.210 nan 0.000 0.407 101 Q N -0.739 119.062 119.800 0.001 0.000 2.179 101 Q HA 0.102 4.442 4.340 -0.000 0.000 0.244 101 Q C 1.818 177.818 176.000 0.000 0.000 0.808 101 Q CA 0.364 56.168 55.803 0.001 0.000 0.955 101 Q CB 0.555 29.294 28.738 0.001 0.000 1.141 101 Q HN 0.449 nan 8.270 nan 0.000 0.485 102 K N 0.165 120.565 120.400 0.001 0.000 2.404 102 K HA 0.353 4.673 4.320 -0.000 0.000 0.194 102 K C 1.239 177.838 176.600 -0.002 0.000 1.023 102 K CA 0.975 57.262 56.287 0.000 0.000 1.094 102 K CB -0.206 32.295 32.500 0.002 0.000 0.841 102 K HN 0.250 nan 8.250 nan 0.000 0.523 103 I N -2.362 118.206 120.570 -0.003 0.000 4.864 103 I HA 0.559 4.729 4.170 -0.000 0.000 0.337 103 I C 2.117 178.231 176.117 -0.006 0.000 1.283 103 I CA 0.661 61.957 61.300 -0.006 0.000 1.350 103 I CB 0.021 38.017 38.000 -0.007 0.000 1.412 103 I HN 0.334 nan 8.210 nan 0.000 0.487 104 L N -0.475 120.746 121.223 -0.004 0.000 2.611 104 L HA 0.563 4.903 4.340 -0.000 0.000 0.229 104 L C 1.576 178.444 176.870 -0.003 0.000 1.137 104 L CA 1.954 56.792 54.840 -0.004 0.000 0.901 104 L CB -1.823 40.235 42.059 -0.002 0.000 1.098 104 L HN 0.739 nan 8.230 nan 0.000 0.456 105 D N -0.590 119.808 120.400 -0.003 0.000 2.379 105 D HA 0.377 5.017 4.640 -0.000 0.000 0.218 105 D C 1.488 177.786 176.300 -0.004 0.000 1.006 105 D CA 0.605 54.604 54.000 -0.003 0.000 0.893 105 D CB 0.115 40.913 40.800 -0.002 0.000 1.019 105 D HN 0.693 nan 8.370 nan 0.000 0.503 106 G N -0.989 107.808 108.800 -0.005 0.000 2.365 106 G HA2 0.385 4.345 3.960 -0.000 0.000 0.293 106 G HA3 0.385 4.345 3.960 -0.000 0.000 0.293 106 G C 0.472 175.368 174.900 -0.007 0.000 1.128 106 G CA 0.179 45.276 45.100 -0.006 0.000 0.971 106 G HN 0.848 nan 8.290 nan 0.000 0.422 107 W N 1.472 122.768 121.300 -0.006 0.000 1.113 107 W HA 0.495 5.155 4.660 -0.000 0.000 0.544 107 W C 0.752 177.266 176.519 -0.008 0.000 0.576 107 W CA -0.084 57.257 57.345 -0.007 0.000 2.557 107 W CB -0.903 28.554 29.460 -0.005 0.000 1.173 107 W HN 1.593 nan 8.180 nan 0.000 0.190 108 M N -0.145 119.449 119.600 -0.011 0.000 6.017 108 M HA 0.390 4.870 4.480 -0.000 0.000 0.706 108 M C -0.104 176.185 176.300 -0.017 0.000 2.511 108 M CA 1.192 56.484 55.300 -0.014 0.000 0.137 108 M CB -0.934 31.659 32.600 -0.013 0.000 1.735 108 M HN 1.297 nan 8.290 nan 0.000 0.751 109 D N -1.155 119.234 120.400 -0.017 0.000 2.690 109 D HA 0.746 5.386 4.640 -0.000 0.000 0.235 109 D C 1.327 177.615 176.300 -0.021 0.000 1.327 109 D CA 1.142 55.129 54.000 -0.021 0.000 1.264 109 D CB -0.765 40.024 40.800 -0.017 0.000 1.574 109 D HN 2.188 nan 8.370 nan 0.000 0.421 120 M N 0.596 120.201 119.600 0.009 0.000 2.732 120 M HA 0.707 5.187 4.480 -0.000 0.000 0.120 120 M C -0.004 176.302 176.300 0.008 0.000 0.904 120 M CA 0.548 55.853 55.300 0.008 0.000 0.672 120 M CB 0.167 32.771 32.600 0.006 0.000 3.104 120 M HN 2.551 nan 8.290 nan 0.000 0.307 121 G N 1.900 110.707 108.800 0.011 0.000 3.541 121 G HA2 0.690 4.650 3.960 -0.000 0.000 0.253 121 G HA3 0.690 4.650 3.960 -0.000 0.000 0.253 121 G C 0.664 175.569 174.900 0.009 0.000 1.017 121 G CA 0.716 45.822 45.100 0.010 0.000 1.832 121 G HN 2.345 nan 8.290 nan 0.000 0.649 122 A N -0.261 122.563 122.820 0.007 0.000 2.582 122 A HA 0.445 4.765 4.320 -0.000 0.000 0.248 122 A C 0.899 178.486 177.584 0.006 0.000 1.127 122 A CA 0.597 52.637 52.037 0.006 0.000 0.822 122 A CB -0.023 18.980 19.000 0.005 0.000 1.069 122 A HN 1.547 nan 8.150 nan 0.000 0.522 123 V N 0.715 120.632 119.914 0.005 0.000 2.498 123 V HA 0.549 4.669 4.120 -0.000 0.000 0.279 123 V C 1.075 177.171 176.094 0.004 0.000 1.048 123 V CA -0.024 62.279 62.300 0.005 0.000 0.967 123 V CB 0.264 32.090 31.823 0.005 0.000 0.988 123 V HN 1.371 nan 8.190 nan 0.000 0.473 124 G N 2.554 111.356 108.800 0.003 0.000 2.486 124 G HA2 0.641 4.601 3.960 -0.000 0.000 0.272 124 G HA3 0.641 4.601 3.960 -0.000 0.000 0.272 124 G C 0.829 175.731 174.900 0.002 0.000 1.426 124 G CA 0.931 46.033 45.100 0.003 0.000 1.058 124 G HN 2.625 nan 8.290 nan 0.000 0.531 125 S N -2.413 113.288 115.700 0.002 0.000 4.151 125 S HA 0.193 4.663 4.470 -0.000 0.000 0.622 125 S C 1.312 175.913 174.600 0.002 0.000 1.877 125 S CA 2.700 60.901 58.200 0.002 0.000 4.244 125 S CB -1.561 61.640 63.200 0.002 0.000 0.203 125 S HN 2.148 nan 8.310 nan 0.000 0.468 126 K N -0.529 119.872 120.400 0.002 0.000 3.165 126 K HA 0.830 5.150 4.320 -0.000 0.000 0.206 126 K C 0.147 176.748 176.600 0.002 0.000 1.123 126 K CA 1.005 57.293 56.287 0.002 0.000 0.978 126 K CB -0.164 32.337 32.500 0.001 0.000 0.749 126 K HN 2.309 nan 8.250 nan 0.000 0.454 127 L N 0.702 121.926 121.223 0.002 0.000 2.353 127 L HA 0.785 5.125 4.340 -0.000 0.000 0.269 127 L C 0.911 177.782 176.870 0.002 0.000 1.085 127 L CA -0.526 54.316 54.840 0.002 0.000 0.938 127 L CB 0.027 42.088 42.059 0.003 0.000 1.312 127 L HN 0.668 nan 8.230 nan 0.000 0.429 128 G N 1.409 110.210 108.800 0.002 0.000 2.279 128 G HA2 0.326 4.286 3.960 -0.000 0.000 0.285 128 G HA3 0.326 4.286 3.960 -0.000 0.000 0.285 128 G C 0.955 175.856 174.900 0.002 0.000 0.910 128 G CA 0.523 45.624 45.100 0.002 0.000 1.477 128 G HN 1.600 nan 8.290 nan 0.000 0.385 129 R N 1.275 121.776 120.500 0.002 0.000 2.404 129 R HA 0.447 4.787 4.340 -0.000 0.000 0.236 129 R C 1.726 178.028 176.300 0.002 0.000 1.044 129 R CA 0.815 56.917 56.100 0.003 0.000 1.133 129 R CB -0.813 29.489 30.300 0.003 0.000 1.142 129 R HN 1.290 nan 8.270 nan 0.000 0.512 130 I N -1.268 119.303 120.570 0.002 0.000 3.806 130 I HA 0.619 4.788 4.170 -0.000 0.000 0.321 130 I C 1.714 177.832 176.117 0.001 0.000 1.315 130 I CA 0.731 62.032 61.300 0.001 0.000 1.148 130 I CB -0.276 37.725 38.000 0.001 0.000 1.028 130 I HN 0.490 nan 8.210 nan 0.000 0.415 131 L N -0.296 120.928 121.223 0.001 0.000 2.737 131 L HA 0.782 5.122 4.340 -0.000 0.000 0.236 131 L C 1.326 178.196 176.870 0.001 0.000 1.219 131 L CA 0.805 55.645 54.840 0.001 0.000 1.021 131 L CB -0.971 41.089 42.059 0.002 0.000 1.291 131 L HN 0.977 nan 8.230 nan 0.000 0.470 132 G N -3.801 105.000 108.800 0.001 0.000 4.491 132 G HA2 0.318 4.278 3.960 -0.000 0.000 0.216 132 G HA3 0.318 4.278 3.960 -0.000 0.000 0.216 132 G C -0.516 174.385 174.900 0.001 0.000 0.705 132 G CA 1.303 46.404 45.100 0.001 0.000 0.832 132 G HN 0.534 nan 8.290 nan 0.000 0.602 133 P HA 0.550 nan 4.420 nan 0.000 0.258 133 P C 0.751 178.051 177.300 0.000 0.000 1.174 133 P CA 1.599 64.700 63.100 0.001 0.000 0.899 133 P CB 0.268 31.969 31.700 0.002 0.000 1.163 134 R N 0.296 120.796 120.500 0.000 0.000 3.956 134 R HA 0.664 5.004 4.340 -0.000 0.000 0.237 134 R C 0.720 177.020 176.300 -0.001 0.000 1.552 134 R CA 0.496 56.596 56.100 -0.000 0.000 1.529 134 R CB -0.730 29.570 30.300 -0.000 0.000 1.376 134 R HN 0.719 nan 8.270 nan 0.000 0.733 135 G N -1.190 107.610 108.800 -0.001 0.000 2.485 135 G HA2 0.569 4.529 3.960 -0.000 0.000 0.182 135 G HA3 0.569 4.529 3.960 -0.000 0.000 0.182 135 G C 0.399 175.298 174.900 -0.002 0.000 1.172 135 G CA 0.014 45.113 45.100 -0.001 0.000 0.996 135 G HN 1.292 nan 8.290 nan 0.000 0.496 140 P HA 0.952 nan 4.420 nan 0.000 0.328 140 P C -0.810 176.488 177.300 -0.002 0.000 1.020 140 P CA 0.753 63.852 63.100 -0.003 0.000 0.893 140 P CB 0.394 32.093 31.700 -0.003 0.000 1.307 141 K N -1.179 119.220 120.400 -0.002 0.000 2.591 141 K HA 0.557 4.877 4.320 -0.000 0.000 0.280 141 K C 0.418 177.018 176.600 0.000 0.000 0.964 141 K CA 0.814 57.100 56.287 -0.001 0.000 1.014 141 K CB -0.753 31.747 32.500 0.000 0.000 0.877 141 K HN 2.259 nan 8.250 nan 0.000 0.502 142 A N 1.271 124.091 122.820 0.000 0.000 1.476 142 A HA 0.559 4.879 4.320 -0.000 0.000 0.244 142 A C 0.389 177.973 177.584 0.001 0.000 1.127 142 A CA 0.387 52.425 52.037 0.001 0.000 0.900 142 A CB -0.172 18.829 19.000 0.001 0.000 0.969 142 A HN 1.948 nan 8.150 nan 0.000 0.390 143 G N 0.217 109.018 108.800 0.001 0.000 3.394 143 G HA2 0.793 4.753 3.960 -0.000 0.000 0.153 143 G HA3 0.793 4.753 3.960 -0.000 0.000 0.153 143 G C 0.835 175.736 174.900 0.002 0.000 1.355 143 G CA 1.227 46.328 45.100 0.001 0.000 1.281 143 G HN 1.620 nan 8.290 nan 0.000 0.738 144 T N -0.695 113.860 114.554 0.002 0.000 2.895 144 T HA 0.761 5.111 4.350 -0.000 0.000 0.386 144 T C 0.558 175.260 174.700 0.004 0.000 1.112 144 T CA 2.151 64.252 62.100 0.002 0.000 1.070 144 T CB -0.321 68.549 68.868 0.002 0.000 1.319 144 T HN 2.058 nan 8.240 nan 0.000 0.519 145 V N -2.184 117.732 119.914 0.004 0.000 3.314 145 V HA 0.692 4.812 4.120 -0.000 0.000 0.285 145 V C 0.163 176.260 176.094 0.005 0.000 1.630 145 V CA -0.558 61.745 62.300 0.005 0.000 1.054 145 V CB 1.215 33.041 31.823 0.005 0.000 1.191 145 V HN 1.484 nan 8.190 nan 0.000 0.472 146 G N -1.109 107.695 108.800 0.006 0.000 2.557 146 G HA2 0.990 4.950 3.960 -0.000 0.000 0.302 146 G HA3 0.990 4.950 3.960 -0.000 0.000 0.302 146 G C -0.591 174.312 174.900 0.004 0.000 1.311 146 G CA 0.049 45.152 45.100 0.005 0.000 1.030 146 G HN 2.269 nan 8.290 nan 0.000 0.509 147 F N -1.286 118.667 119.950 0.004 0.000 2.434 147 F HA 0.722 5.249 4.527 -0.000 0.000 0.355 147 F C 0.380 176.182 175.800 0.003 0.000 1.115 147 F CA -0.309 57.693 58.000 0.003 0.000 1.010 147 F CB 0.557 39.558 39.000 0.003 0.000 1.234 147 F HN 1.600 nan 8.300 nan 0.000 0.439 148 N N 0.483 119.185 118.700 0.003 0.000 4.302 148 N HA 0.497 5.237 4.740 -0.000 0.000 0.123 148 N C -0.459 175.052 175.510 0.002 0.000 1.259 148 N CA 0.341 53.392 53.050 0.002 0.000 1.592 148 N CB -0.920 37.569 38.487 0.002 0.000 1.661 148 N HN 2.192 nan 8.380 nan 0.000 0.785 149 I N -0.788 119.784 120.570 0.002 0.000 3.812 149 I HA 0.734 4.904 4.170 -0.000 0.000 0.319 149 I C 1.708 177.826 176.117 0.002 0.000 1.353 149 I CA 0.964 62.265 61.300 0.003 0.000 1.170 149 I CB -0.057 37.945 38.000 0.003 0.000 1.057 149 I HN 1.069 nan 8.210 nan 0.000 0.411 150 G N -0.475 108.326 108.800 0.001 0.000 3.324 150 G HA2 0.614 4.574 3.960 -0.000 0.000 0.251 150 G HA3 0.614 4.574 3.960 -0.000 0.000 0.251 150 G C 0.208 175.108 174.900 0.000 0.000 1.072 150 G CA 1.379 46.480 45.100 0.001 0.000 0.787 150 G HN 1.442 nan 8.290 nan 0.000 0.537 151 E N -2.802 117.398 120.200 0.000 0.000 2.348 151 E HA 0.466 4.816 4.350 -0.000 0.000 0.273 151 E C -0.326 176.274 176.600 -0.000 0.000 1.244 151 E CA -0.182 56.218 56.400 -0.001 0.000 0.943 151 E CB -0.429 29.270 29.700 -0.002 0.000 1.332 151 E HN 1.192 nan 8.360 nan 0.000 0.397 152 I N 0.014 120.583 120.570 -0.002 0.000 3.837 152 I HA 0.803 4.973 4.170 -0.000 0.000 0.332 152 I C 1.278 177.394 176.117 -0.002 0.000 1.484 152 I CA 1.742 63.041 61.300 -0.001 0.000 1.223 152 I CB -1.619 36.380 38.000 -0.003 0.000 1.257 152 I HN 2.377 nan 8.210 nan 0.000 0.421 153 I N -1.796 118.773 120.570 -0.001 0.000 2.069 153 I HA 0.913 5.083 4.170 -0.000 0.000 0.313 153 I C -0.195 175.922 176.117 -0.001 0.000 2.691 153 I CA 0.069 61.368 61.300 -0.001 0.000 1.021 153 I CB 0.200 38.198 38.000 -0.003 0.000 2.005 153 I HN 1.592 nan 8.210 nan 0.000 0.638 154 R N -0.884 119.616 120.500 -0.001 0.000 2.907 154 R HA 0.918 5.258 4.340 -0.000 0.000 0.266 154 R C 0.406 176.706 176.300 -0.001 0.000 1.031 154 R CA 1.368 57.468 56.100 -0.001 0.000 0.904 154 R CB -0.542 29.758 30.300 0.000 0.000 1.358 154 R HN 2.718 nan 8.270 nan 0.000 0.438 155 E N -0.125 120.075 120.200 -0.001 0.000 2.379 155 E HA 0.593 4.943 4.350 -0.000 0.000 0.209 155 E C 0.657 177.256 176.600 -0.000 0.000 1.284 155 E CA 0.938 57.338 56.400 -0.001 0.000 1.333 155 E CB -1.374 28.325 29.700 -0.001 0.000 1.307 155 E HN 2.413 nan 8.360 nan 0.000 0.441 156 I N -2.548 118.022 120.570 0.000 0.000 2.943 156 I HA 0.569 4.739 4.170 -0.000 0.000 0.291 156 I C -0.254 175.864 176.117 0.002 0.000 1.550 156 I CA -0.388 60.913 61.300 0.001 0.000 1.321 156 I CB -0.744 37.257 38.000 0.001 0.000 1.739 156 I HN 0.691 nan 8.210 nan 0.000 0.423 157 K N 3.435 123.836 120.400 0.002 0.000 2.655 157 K HA 0.997 5.317 4.320 -0.000 0.000 0.213 157 K C 0.180 176.783 176.600 0.005 0.000 1.126 157 K CA 0.449 56.738 56.287 0.003 0.000 1.076 157 K CB 1.059 33.560 32.500 0.002 0.000 1.644 157 K HN 2.709 nan 8.250 nan 0.000 0.523 158 A N -0.537 122.287 122.820 0.006 0.000 2.286 158 A HA 0.772 5.092 4.320 -0.000 0.000 0.286 158 A C 1.362 178.952 177.584 0.009 0.000 1.097 158 A CA 0.202 52.244 52.037 0.009 0.000 0.821 158 A CB 0.121 19.126 19.000 0.008 0.000 1.076 158 A HN 2.093 nan 8.150 nan 0.000 0.490 159 G N -1.466 107.341 108.800 0.012 0.000 2.272 159 G HA2 0.119 4.079 3.960 -0.000 0.000 0.280 159 G HA3 0.119 4.079 3.960 -0.000 0.000 0.280 159 G C 0.438 175.345 174.900 0.011 0.000 1.067 159 G CA 1.179 46.286 45.100 0.012 0.000 0.902 159 G HN 1.961 nan 8.290 nan 0.000 0.500 160 R N -2.086 118.421 120.500 0.013 0.000 2.544 160 R HA 0.792 5.132 4.340 -0.000 0.000 0.303 160 R C 1.542 177.851 176.300 0.015 0.000 0.939 160 R CA 1.558 57.665 56.100 0.012 0.000 1.102 160 R CB -0.069 30.237 30.300 0.010 0.000 1.440 160 R HN 2.004 nan 8.270 nan 0.000 0.532 161 I N -0.685 119.895 120.570 0.017 0.000 3.578 161 I HA 0.732 4.902 4.170 -0.000 0.000 0.321 161 I C 0.769 176.900 176.117 0.023 0.000 1.510 161 I CA 0.633 61.946 61.300 0.021 0.000 1.002 161 I CB -0.002 38.012 38.000 0.022 0.000 1.427 161 I HN 0.589 nan 8.210 nan 0.000 0.575 162 E N 0.088 120.300 120.200 0.021 0.000 3.069 162 E HA 0.723 5.072 4.350 -0.000 0.000 0.418 162 E C 1.400 178.011 176.600 0.018 0.000 0.402 162 E CA 1.293 57.707 56.400 0.023 0.000 2.494 162 E CB -0.613 29.101 29.700 0.022 0.000 2.058 162 E HN 1.813 nan 8.360 nan 0.000 0.487 163 F N -0.776 119.181 119.950 0.013 0.000 2.415 163 F HA 0.776 5.303 4.527 -0.000 0.000 0.220 163 F C 1.975 177.776 175.800 0.002 0.000 0.876 163 F CA 1.614 59.617 58.000 0.004 0.000 1.067 163 F CB -0.676 38.324 39.000 0.001 0.000 2.152 163 F HN 0.966 nan 8.300 nan 0.000 0.651 164 R N -1.849 118.649 120.500 -0.003 0.000 2.939 164 R HA 0.697 5.037 4.340 -0.000 0.000 0.092 164 R C -0.004 176.290 176.300 -0.009 0.000 0.560 164 R CA 1.542 57.640 56.100 -0.004 0.000 0.371 164 R CB -0.757 29.540 30.300 -0.005 0.000 0.313 164 R HN 2.682 nan 8.270 nan 0.000 0.321 165 N N -2.088 116.603 118.700 -0.014 0.000 3.227 165 N HA 0.580 5.320 4.740 -0.000 0.000 0.241 165 N C -1.218 174.275 175.510 -0.028 0.000 1.480 165 N CA 0.929 53.967 53.050 -0.019 0.000 0.886 165 N CB 1.019 39.497 38.487 -0.015 0.000 1.406 165 N HN 1.776 nan 8.380 nan 0.000 0.514 166 D N -0.989 119.390 120.400 -0.035 0.000 3.171 166 D HA 0.697 5.337 4.640 -0.000 0.000 0.240 166 D C 0.510 176.782 176.300 -0.048 0.000 1.432 166 D CA 1.114 55.086 54.000 -0.047 0.000 0.892 166 D CB -0.752 40.006 40.800 -0.071 0.000 1.499 166 D HN 1.108 nan 8.370 nan 0.000 0.597 167 K N -0.475 119.904 120.400 -0.034 0.000 2.345 167 K HA 0.760 5.080 4.320 -0.000 0.000 0.247 167 K C 1.586 178.167 176.600 -0.032 0.000 0.935 167 K CA 1.571 57.841 56.287 -0.029 0.000 1.019 167 K CB -1.108 31.381 32.500 -0.020 0.000 1.182 167 K HN 1.579 nan 8.250 nan 0.000 0.677 168 T N -2.148 112.392 114.554 -0.023 0.000 2.912 168 T HA 0.530 4.880 4.350 -0.000 0.000 0.280 168 T C 0.992 175.681 174.700 -0.018 0.000 0.989 168 T CA 0.059 62.147 62.100 -0.021 0.000 0.995 168 T CB 1.275 70.134 68.868 -0.014 0.000 1.077 168 T HN 1.111 nan 8.240 nan 0.000 0.531 169 G N -1.221 107.570 108.800 -0.014 0.000 4.596 169 G HA2 0.602 4.562 3.960 -0.000 0.000 0.276 169 G HA3 0.602 4.562 3.960 -0.000 0.000 0.276 169 G C 0.833 175.731 174.900 -0.002 0.000 1.013 169 G CA 1.254 46.350 45.100 -0.008 0.000 0.778 169 G HN 1.927 nan 8.290 nan 0.000 0.389 170 A N -0.387 122.431 122.820 -0.003 0.000 2.829 170 A HA -0.253 4.067 4.320 -0.000 0.000 0.323 170 A C 2.542 180.128 177.584 0.003 0.000 1.928 170 A CA 3.246 55.283 52.037 -0.000 0.000 0.992 170 A CB -1.772 17.229 19.000 0.001 0.000 1.436 170 A HN 1.613 nan 8.150 nan 0.000 0.655 171 I N -0.782 119.791 120.570 0.006 0.000 2.179 171 I HA 0.361 4.531 4.170 -0.000 0.000 0.242 171 I C 2.152 178.277 176.117 0.013 0.000 1.088 171 I CA 3.348 64.654 61.300 0.009 0.000 1.357 171 I CB -1.835 36.171 38.000 0.011 0.000 1.051 171 I HN 2.437 nan 8.210 nan 0.000 0.409 172 H N -1.040 118.040 119.070 0.017 0.000 3.036 172 H HA 0.915 5.471 4.556 -0.000 0.000 0.295 172 H C 0.262 175.593 175.328 0.005 0.000 1.124 172 H CA -0.152 55.911 56.048 0.025 0.000 1.507 172 H CB 0.259 30.055 29.762 0.056 0.000 1.591 172 H HN 1.163 nan 8.280 nan 0.000 0.510 173 A N 3.770 126.584 122.820 -0.009 0.000 3.037 173 A HA 0.960 5.280 4.320 -0.000 0.000 0.192 173 A C 0.216 177.761 177.584 -0.065 0.000 2.048 173 A CA 0.649 52.667 52.037 -0.031 0.000 0.928 173 A CB -0.753 18.233 19.000 -0.023 0.000 1.895 173 A HN 1.759 nan 8.150 nan 0.000 0.777 174 P HA 0.096 nan 4.420 nan 0.000 0.289 174 P C 0.686 177.875 177.300 -0.184 0.000 0.864 174 P CA 3.673 66.715 63.100 -0.097 0.000 0.927 174 P CB -2.024 29.631 31.700 -0.075 0.000 0.954 175 V N -2.441 117.271 119.914 -0.337 0.000 5.560 175 V HA 0.250 4.370 4.120 -0.000 0.000 0.297 175 V C 0.770 176.668 176.094 -0.326 0.000 0.697 175 V CA 2.189 64.090 62.300 -0.666 0.000 1.103 175 V CB -1.748 29.534 31.823 -0.903 0.000 1.292 175 V HN 1.793 nan 8.190 nan 0.000 0.440 176 G N 3.109 111.784 108.800 -0.209 0.000 2.735 176 G HA2 1.115 5.075 3.960 -0.000 0.000 0.301 176 G HA3 1.115 5.075 3.960 -0.000 0.000 0.301 176 G C -0.117 174.740 174.900 -0.071 0.000 1.279 176 G CA 0.054 45.088 45.100 -0.109 0.000 1.019 176 G HN 2.091 nan 8.290 nan 0.000 0.497 177 K N -1.232 119.137 120.400 -0.051 0.000 2.144 177 K HA 0.848 5.168 4.320 -0.000 0.000 0.270 177 K C 0.140 176.710 176.600 -0.051 0.000 1.005 177 K CA -0.006 56.254 56.287 -0.044 0.000 0.932 177 K CB 1.261 33.736 32.500 -0.042 0.000 1.021 177 K HN 1.582 nan 8.250 nan 0.000 0.462 178 A N 0.442 123.222 122.820 -0.066 0.000 2.389 178 A HA 0.885 5.205 4.320 -0.000 0.000 0.293 178 A C 1.127 178.618 177.584 -0.154 0.000 1.186 178 A CA 0.162 52.147 52.037 -0.087 0.000 0.828 178 A CB 0.319 19.278 19.000 -0.069 0.000 1.369 178 A HN 1.674 nan 8.150 nan 0.000 0.446 179 S N -1.596 113.987 115.700 -0.196 0.000 3.004 179 S HA 0.491 4.961 4.470 -0.000 0.000 0.258 179 S C 0.220 174.583 174.600 -0.395 0.000 1.450 179 S CA 1.282 59.261 58.200 -0.367 0.000 1.028 179 S CB -0.418 62.588 63.200 -0.323 0.000 0.901 179 S HN 2.273 nan 8.310 nan 0.000 0.532 180 F N -2.120 117.541 119.950 -0.481 0.000 2.613 180 F HA 0.804 5.331 4.527 -0.000 0.000 0.310 180 F C -2.388 173.185 175.800 -0.379 0.000 1.085 180 F CA -1.793 55.864 58.000 -0.572 0.000 0.945 180 F CB 0.880 39.522 39.000 -0.597 0.000 1.298 180 F HN 0.698 nan 8.300 nan 0.000 0.455 181 P HA 0.544 nan 4.420 nan 0.000 0.252 181 P C -2.211 175.254 177.300 0.274 0.000 1.635 181 P CA 0.368 63.465 63.100 -0.006 0.000 1.206 181 P CB -1.267 30.525 31.700 0.153 0.000 1.911 182 P HA 0.649 nan 4.420 nan 0.000 0.253 182 P C -1.048 176.373 177.300 0.202 0.000 1.159 182 P CA 0.960 64.198 63.100 0.230 0.000 1.144 182 P CB 0.359 32.252 31.700 0.321 0.000 2.523 183 E N -1.646 118.640 120.200 0.142 0.000 2.605 183 E HA 0.596 4.946 4.350 -0.000 0.000 0.289 183 E C 0.219 176.873 176.600 0.091 0.000 1.196 183 E CA 0.617 57.084 56.400 0.112 0.000 0.941 183 E CB -0.673 29.116 29.700 0.147 0.000 1.124 183 E HN 0.828 nan 8.360 nan 0.000 0.442 184 K N 0.048 120.493 120.400 0.074 0.000 2.293 184 K HA 0.838 5.158 4.320 -0.000 0.000 0.198 184 K C 2.321 178.983 176.600 0.103 0.000 1.066 184 K CA 2.283 58.618 56.287 0.079 0.000 1.070 184 K CB -0.902 31.641 32.500 0.071 0.000 1.374 184 K HN 2.095 nan 8.250 nan 0.000 0.461 185 L N 0.196 121.494 121.223 0.126 0.000 2.728 185 L HA 0.746 5.086 4.340 -0.000 0.000 0.235 185 L C 1.977 178.917 176.870 0.117 0.000 1.197 185 L CA 0.987 55.939 54.840 0.187 0.000 0.992 185 L CB -1.201 40.999 42.059 0.235 0.000 1.263 185 L HN 0.841 nan 8.230 nan 0.000 0.484 186 A N -1.745 121.120 122.820 0.077 0.000 2.390 186 A HA 0.400 4.720 4.320 -0.000 0.000 0.232 186 A C 1.774 179.376 177.584 0.030 0.000 1.233 186 A CA 1.200 53.251 52.037 0.024 0.000 0.907 186 A CB -0.307 18.682 19.000 -0.019 0.000 0.967 186 A HN 0.736 nan 8.150 nan 0.000 0.512 187 D N -0.450 120.029 120.400 0.132 0.000 2.301 187 D HA 0.140 4.780 4.640 -0.000 0.000 0.206 187 D C 1.083 177.515 176.300 0.220 0.000 0.979 187 D CA 0.712 54.885 54.000 0.288 0.000 0.874 187 D CB -1.075 39.849 40.800 0.207 0.000 0.968 187 D HN 0.679 nan 8.370 nan 0.000 0.510 188 N N -0.174 118.604 118.700 0.129 0.000 2.950 188 N HA 0.446 5.186 4.740 -0.000 0.000 0.313 188 N C 1.305 176.875 175.510 0.101 0.000 1.213 188 N CA 0.617 53.723 53.050 0.094 0.000 1.184 188 N CB -0.964 37.582 38.487 0.097 0.000 1.454 188 N HN 0.895 nan 8.380 nan 0.000 0.532 189 I N -1.206 119.443 120.570 0.131 0.000 3.035 189 I HA 0.383 4.553 4.170 -0.000 0.000 0.271 189 I C 2.537 178.695 176.117 0.068 0.000 1.190 189 I CA 1.366 62.735 61.300 0.116 0.000 1.472 189 I CB -1.172 36.949 38.000 0.201 0.000 1.116 189 I HN 0.793 nan 8.210 nan 0.000 0.443 190 R N 0.588 121.116 120.500 0.047 0.000 2.334 190 R HA 0.676 5.016 4.340 -0.000 0.000 0.220 190 R C 2.002 178.314 176.300 0.020 0.000 0.917 190 R CA 1.059 57.172 56.100 0.021 0.000 1.073 190 R CB -1.357 28.942 30.300 -0.000 0.000 1.056 190 R HN 1.057 nan 8.270 nan 0.000 0.506 191 A N -1.175 121.664 122.820 0.032 0.000 1.975 191 A HA 0.409 4.729 4.320 -0.000 0.000 0.215 191 A C 2.098 179.701 177.584 0.031 0.000 1.170 191 A CA 1.545 53.601 52.037 0.032 0.000 0.656 191 A CB -0.053 18.976 19.000 0.049 0.000 0.821 191 A HN 1.145 nan 8.150 nan 0.000 0.449 192 F N -1.724 118.246 119.950 0.032 0.000 2.688 192 F HA 0.548 5.075 4.527 -0.000 0.000 0.310 192 F C 1.706 177.518 175.800 0.021 0.000 1.098 192 F CA 0.511 58.526 58.000 0.026 0.000 1.228 192 F CB -0.488 38.529 39.000 0.029 0.000 1.042 192 F HN 0.360 nan 8.300 nan 0.000 0.557 193 I N -0.482 120.100 120.570 0.021 0.000 3.565 193 I HA 0.402 4.572 4.170 -0.000 0.000 0.287 193 I C 1.989 178.111 176.117 0.009 0.000 1.193 193 I CA 1.579 62.889 61.300 0.016 0.000 1.402 193 I CB -1.191 36.823 38.000 0.023 0.000 1.284 193 I HN 0.437 nan 8.210 nan 0.000 0.454 194 R N 0.723 121.226 120.500 0.006 0.000 2.090 194 R HA 0.495 4.835 4.340 -0.000 0.000 0.219 194 R C 2.540 178.838 176.300 -0.003 0.000 1.100 194 R CA 1.494 57.592 56.100 -0.003 0.000 0.991 194 R CB -1.424 28.870 30.300 -0.010 0.000 0.893 194 R HN 1.267 nan 8.270 nan 0.000 0.443 195 A N 0.657 123.479 122.820 0.003 0.000 2.067 195 A HA 0.331 4.651 4.320 -0.000 0.000 0.219 195 A C 2.608 180.195 177.584 0.005 0.000 1.158 195 A CA 1.676 53.715 52.037 0.005 0.000 0.661 195 A CB -0.632 18.374 19.000 0.010 0.000 0.801 195 A HN 1.068 nan 8.150 nan 0.000 0.452 196 L N -1.292 119.935 121.223 0.006 0.000 2.418 196 L HA 0.432 4.772 4.340 -0.000 0.000 0.218 196 L C 2.060 178.932 176.870 0.003 0.000 1.125 196 L CA 1.781 56.625 54.840 0.006 0.000 0.835 196 L CB -2.202 39.862 42.059 0.008 0.000 0.953 196 L HN 0.684 nan 8.230 nan 0.000 0.454 197 E N 0.396 120.596 120.200 0.000 0.000 2.352 197 E HA 0.513 4.863 4.350 -0.000 0.000 0.197 197 E C 0.958 177.556 176.600 -0.004 0.000 1.224 197 E CA 0.351 56.749 56.400 -0.003 0.000 1.118 197 E CB -1.128 28.568 29.700 -0.007 0.000 1.198 197 E HN 1.334 nan 8.360 nan 0.000 0.454 198 A N 0.047 122.866 122.820 -0.002 0.000 3.016 198 A HA 0.583 4.903 4.320 -0.000 0.000 0.303 198 A C 0.835 178.419 177.584 -0.001 0.000 1.507 198 A CA 0.491 52.527 52.037 -0.002 0.000 1.196 198 A CB -0.896 18.104 19.000 0.000 0.000 1.169 198 A HN 1.064 nan 8.150 nan 0.000 0.544 199 H N -0.615 118.453 119.070 -0.002 0.000 3.367 199 H HA 0.574 5.130 4.556 -0.000 0.000 0.257 199 H C 0.919 176.245 175.328 -0.002 0.000 1.201 199 H CA 0.967 57.014 56.048 -0.002 0.000 1.102 199 H CB -0.169 29.593 29.762 -0.001 0.000 1.656 199 H HN 0.858 nan 8.280 nan 0.000 0.662 200 K N 0.563 120.961 120.400 -0.003 0.000 2.514 200 K HA 0.621 4.941 4.320 -0.000 0.000 0.207 200 K C -1.752 174.846 176.600 -0.003 0.000 1.035 200 K CA -0.080 56.205 56.287 -0.004 0.000 1.113 200 K CB -0.650 31.847 32.500 -0.006 0.000 0.846 200 K HN 0.734 nan 8.250 nan 0.000 0.491 201 P HA 0.552 nan 4.420 nan 0.000 0.284 201 P C 0.562 177.861 177.300 -0.001 0.000 1.432 201 P CA 0.675 63.774 63.100 -0.002 0.000 0.929 201 P CB 0.360 32.060 31.700 -0.001 0.000 1.158 202 E N 1.800 122.000 120.200 -0.001 0.000 2.021 202 E HA 0.404 4.754 4.350 -0.000 0.000 0.191 202 E C 1.243 177.843 176.600 -0.000 0.000 0.971 202 E CA 1.007 57.406 56.400 -0.001 0.000 0.825 202 E CB -0.255 29.445 29.700 -0.001 0.000 0.788 202 E HN 0.760 nan 8.360 nan 0.000 0.460 203 G N -1.055 107.745 108.800 -0.000 0.000 3.317 203 G HA2 0.612 4.572 3.960 -0.000 0.000 0.308 203 G HA3 0.612 4.572 3.960 -0.000 0.000 0.308 203 G C -0.068 174.832 174.900 0.000 0.000 1.535 203 G CA 0.801 45.901 45.100 0.000 0.000 0.788 203 G HN 0.835 nan 8.290 nan 0.000 0.478 204 A N 0.891 123.711 122.820 0.000 0.000 2.290 204 A HA 1.029 5.349 4.320 -0.000 0.000 0.204 204 A C 1.034 178.619 177.584 0.001 0.000 2.001 204 A CA 1.551 53.588 52.037 0.000 0.000 1.643 204 A CB -0.149 18.852 19.000 0.000 0.000 1.293 204 A HN 1.485 nan 8.150 nan 0.000 0.474 205 K N -1.451 118.950 120.400 0.001 0.000 1.801 205 K HA 0.587 4.907 4.320 -0.000 0.000 0.309 205 K C 0.410 177.011 176.600 0.002 0.000 0.932 205 K CA 0.296 56.584 56.287 0.002 0.000 0.487 205 K CB -0.505 31.996 32.500 0.002 0.000 3.409 205 K HN 1.800 nan 8.250 nan 0.000 1.215 206 G N 0.894 109.695 108.800 0.002 0.000 2.415 206 G HA2 0.538 4.498 3.960 -0.000 0.000 0.317 206 G HA3 0.538 4.498 3.960 -0.000 0.000 0.317 206 G C 0.175 175.077 174.900 0.003 0.000 1.152 206 G CA 0.702 45.804 45.100 0.003 0.000 0.956 206 G HN 1.226 nan 8.290 nan 0.000 0.458 207 T N -0.126 114.430 114.554 0.003 0.000 3.176 207 T HA 0.612 4.962 4.350 -0.000 0.000 0.301 207 T C -0.053 174.650 174.700 0.005 0.000 1.115 207 T CA -0.003 62.099 62.100 0.003 0.000 1.027 207 T CB -0.792 68.077 68.868 0.002 0.000 1.063 207 T HN 1.034 nan 8.240 nan 0.000 0.669 208 F N 0.308 120.262 119.950 0.006 0.000 2.640 208 F HA 0.914 5.441 4.527 -0.000 0.000 0.324 208 F C 0.643 176.448 175.800 0.009 0.000 1.077 208 F CA -1.323 56.681 58.000 0.007 0.000 0.965 208 F CB 0.494 39.498 39.000 0.006 0.000 1.351 208 F HN 1.815 nan 8.300 nan 0.000 0.487 209 L N -0.678 120.550 121.223 0.009 0.000 2.411 209 L HA 0.475 4.815 4.340 -0.000 0.000 0.718 209 L C -0.527 176.353 176.870 0.016 0.000 1.181 209 L CA 0.879 55.725 54.840 0.010 0.000 1.407 209 L CB -2.660 39.404 42.059 0.009 0.000 2.162 209 L HN 2.983 nan 8.230 nan 0.000 0.965 210 R N 0.036 120.545 120.500 0.015 0.000 2.987 210 R HA 1.309 5.649 4.340 -0.000 0.000 0.248 210 R C 0.769 177.079 176.300 0.016 0.000 1.264 210 R CA 0.927 57.041 56.100 0.023 0.000 1.026 210 R CB 0.640 30.952 30.300 0.021 0.000 1.286 210 R HN 3.028 nan 8.270 nan 0.000 0.483 211 S N -2.401 113.312 115.700 0.022 0.000 2.682 211 S HA 0.933 5.403 4.470 -0.000 0.000 0.280 211 S C -0.807 173.800 174.600 0.012 0.000 1.207 211 S CA 0.228 58.432 58.200 0.007 0.000 0.987 211 S CB -0.366 62.833 63.200 -0.002 0.000 1.263 211 S HN 2.402 nan 8.310 nan 0.000 0.494 212 V N -2.237 117.675 119.914 -0.003 0.000 3.178 212 V HA 1.097 5.217 4.120 -0.000 0.000 0.302 212 V C 0.255 176.338 176.094 -0.019 0.000 1.262 212 V CA 0.067 62.364 62.300 -0.005 0.000 1.030 212 V CB 0.412 32.223 31.823 -0.020 0.000 1.074 212 V HN 2.904 nan 8.190 nan 0.000 0.438 213 Y N -0.748 119.541 120.300 -0.019 0.000 2.526 213 Y HA 0.479 5.029 4.550 -0.000 0.000 0.051 213 Y C 0.060 175.940 175.900 -0.034 0.000 1.726 213 Y CA -0.366 57.714 58.100 -0.033 0.000 1.407 213 Y CB -1.701 36.734 38.460 -0.042 0.000 2.053 213 Y HN 2.903 nan 8.280 nan 0.000 0.257 214 V N -0.265 119.626 119.914 -0.039 0.000 3.076 214 V HA 1.129 5.249 4.120 -0.000 0.000 0.311 214 V C 1.927 177.997 176.094 -0.040 0.000 1.346 214 V CA 0.846 63.119 62.300 -0.044 0.000 1.056 214 V CB 0.800 32.604 31.823 -0.031 0.000 1.093 214 V HN 3.159 nan 8.190 nan 0.000 0.468 215 T N -1.605 112.927 114.554 -0.037 0.000 3.978 215 T HA 0.135 4.485 4.350 -0.000 0.000 0.338 215 T C 1.468 176.151 174.700 -0.027 0.000 0.775 215 T CA 4.337 66.420 62.100 -0.028 0.000 1.866 215 T CB -2.024 66.830 68.868 -0.022 0.000 1.932 215 T HN 2.910 nan 8.240 nan 0.000 0.801 216 T N -3.938 110.597 114.554 -0.033 0.000 3.661 216 T HA 0.824 5.174 4.350 -0.000 0.000 0.243 216 T C 1.602 176.282 174.700 -0.034 0.000 0.931 216 T CA 1.910 63.992 62.100 -0.029 0.000 1.115 216 T CB -0.050 68.800 68.868 -0.030 0.000 1.115 216 T HN 2.076 nan 8.240 nan 0.000 0.378 217 T N -1.376 113.153 114.554 -0.041 0.000 2.652 217 T HA 0.741 5.091 4.350 -0.000 0.000 0.253 217 T C -0.648 174.021 174.700 -0.052 0.000 2.017 217 T CA 0.926 62.999 62.100 -0.045 0.000 0.928 217 T CB -0.643 68.204 68.868 -0.035 0.000 2.235 217 T HN 1.947 nan 8.240 nan 0.000 0.379 218 M N 1.145 120.718 119.600 -0.045 0.000 2.356 218 M HA 0.755 5.235 4.480 -0.000 0.000 0.215 218 M C 0.374 176.655 176.300 -0.032 0.000 0.978 218 M CA 0.176 55.451 55.300 -0.042 0.000 0.972 218 M CB 0.331 32.900 32.600 -0.053 0.000 2.529 218 M HN 2.192 nan 8.290 nan 0.000 0.447 219 G N 2.082 110.864 108.800 -0.031 0.000 2.441 219 G HA2 0.897 4.856 3.960 -0.000 0.000 0.258 219 G HA3 0.897 4.856 3.960 -0.000 0.000 0.258 219 G C -1.893 172.993 174.900 -0.024 0.000 1.487 219 G CA 0.091 45.173 45.100 -0.030 0.000 1.058 219 G HN 1.809 nan 8.290 nan 0.000 0.552 220 P HA 0.753 nan 4.420 nan 0.000 0.402 220 P C -1.065 176.224 177.300 -0.017 0.000 1.594 220 P CA 0.817 63.907 63.100 -0.017 0.000 1.455 220 P CB 1.150 32.843 31.700 -0.011 0.000 2.929 221 S N 0.040 115.733 115.700 -0.013 0.000 2.565 221 S HA 1.005 5.475 4.470 -0.000 0.000 0.274 221 S C 0.404 175.007 174.600 0.005 0.000 1.144 221 S CA 0.132 58.328 58.200 -0.006 0.000 0.849 221 S CB 0.163 63.351 63.200 -0.020 0.000 1.103 221 S HN 1.691 nan 8.310 nan 0.000 0.455 222 V N -0.152 119.771 119.914 0.015 0.000 3.830 222 V HA 0.526 4.646 4.120 -0.000 0.000 0.292 222 V C 0.877 176.984 176.094 0.021 0.000 1.192 222 V CA 1.710 64.022 62.300 0.020 0.000 1.317 222 V CB -0.641 31.198 31.823 0.027 0.000 1.115 222 V HN 2.217 nan 8.190 nan 0.000 0.501 223 R N 0.304 120.817 120.500 0.021 0.000 2.906 223 R HA 1.120 5.460 4.340 -0.000 0.000 0.258 223 R C -0.238 176.075 176.300 0.022 0.000 1.156 223 R CA 0.624 56.737 56.100 0.021 0.000 0.996 223 R CB 0.675 30.983 30.300 0.015 0.000 1.259 223 R HN 2.788 nan 8.270 nan 0.000 0.462 224 I N 0.000 120.582 120.570 0.020 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