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 2oc7_1_C DATA FIRST_RESID 29 DATA SEQUENCE VEGEVQIVST ATQTFLATCI NGVCWTVYHG AGTRTIASPK GPVIQMYTNV DATA SEQUENCE DQDLVGWPAP QGSRSLTPCT CGSSDLYLVT RHADVIPVRR RGDSRGSLLS DATA SEQUENCE PRPISYLKGS SGGPLLCPAG HAVGLFRAAV CTRGVAKAVD FIPVENLETT DATA SEQUENCE M 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 176.089 176.094 -0.008 0.000 1.182 29 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 29 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 30 E N 0.311 120.508 120.200 -0.005 0.000 2.248 30 E HA 0.651 5.001 4.350 -0.000 0.000 0.267 30 E C -0.309 176.290 176.600 -0.003 0.000 0.877 30 E CA -0.538 55.859 56.400 -0.006 0.000 0.759 30 E CB 2.635 32.333 29.700 -0.003 0.000 1.182 30 E HN 1.023 nan 8.360 nan 0.000 0.418 31 G N 1.459 110.256 108.800 -0.005 0.000 2.371 31 G HA2 0.253 4.213 3.960 -0.000 0.000 0.326 31 G HA3 0.253 4.213 3.960 -0.000 0.000 0.326 31 G C 0.080 174.985 174.900 0.008 0.000 1.127 31 G CA -0.348 44.752 45.100 -0.001 0.000 0.885 31 G HN 0.435 nan 8.290 nan 0.000 0.477 32 E N -0.091 120.119 120.200 0.018 0.000 2.318 32 E HA 0.087 4.437 4.350 -0.000 0.000 0.193 32 E C 0.613 177.241 176.600 0.046 0.000 0.998 32 E CA 0.319 56.740 56.400 0.035 0.000 0.859 32 E CB 0.680 30.403 29.700 0.038 0.000 0.812 32 E HN 0.217 nan 8.360 nan 0.000 0.492 33 V N 1.910 121.843 119.914 0.031 0.000 2.409 33 V HA 0.296 4.416 4.120 -0.000 0.000 0.291 33 V C -0.636 175.460 176.094 0.004 0.000 1.020 33 V CA -0.908 61.411 62.300 0.033 0.000 0.848 33 V CB 1.538 33.377 31.823 0.027 0.000 0.990 33 V HN -0.010 nan 8.190 nan 0.000 0.430 34 Q N 3.700 123.499 119.800 -0.002 0.000 2.245 34 Q HA 0.632 4.972 4.340 -0.000 0.000 0.256 34 Q C -0.703 175.249 176.000 -0.080 0.000 0.942 34 Q CA -0.226 55.548 55.803 -0.049 0.000 0.896 34 Q CB 2.365 31.060 28.738 -0.071 0.000 1.272 34 Q HN 0.681 nan 8.270 nan 0.000 0.442 35 I N 3.002 123.508 120.570 -0.108 0.000 2.307 35 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 35 I C -0.284 175.710 176.117 -0.205 0.000 1.054 35 I CA -0.809 60.406 61.300 -0.141 0.000 1.218 35 I CB 0.340 38.270 38.000 -0.116 0.000 1.398 35 I HN 0.380 nan 8.210 nan 0.000 0.475 36 V N 3.113 122.830 119.914 -0.329 0.000 3.093 36 V HA 0.919 5.039 4.120 -0.000 0.000 0.320 36 V C -0.012 175.773 176.094 -0.514 0.000 1.093 36 V CA -0.384 61.655 62.300 -0.436 0.000 1.016 36 V CB 1.868 33.353 31.823 -0.563 0.000 1.096 36 V HN 0.726 nan 8.190 nan 0.000 0.452 37 S N 0.447 115.924 115.700 -0.372 0.000 2.537 37 S HA 0.753 5.223 4.470 -0.000 0.000 0.271 37 S C -0.467 174.101 174.600 -0.054 0.000 1.148 37 S CA -0.129 57.956 58.200 -0.193 0.000 0.868 37 S CB 1.375 64.520 63.200 -0.092 0.000 1.115 37 S HN 1.725 nan 8.310 nan 0.000 0.461 38 T N -1.278 113.336 114.554 0.100 0.000 2.938 38 T HA 0.793 5.143 4.350 -0.000 0.000 0.285 38 T C 1.473 176.217 174.700 0.074 0.000 1.028 38 T CA -0.452 61.715 62.100 0.112 0.000 1.005 38 T CB 1.054 70.039 68.868 0.195 0.000 1.157 38 T HN 1.292 nan 8.240 nan 0.000 0.550 39 A N 0.646 123.498 122.820 0.053 0.000 2.032 39 A HA -0.044 4.276 4.320 -0.000 0.000 0.221 39 A C 2.296 179.907 177.584 0.045 0.000 1.165 39 A CA 2.335 54.394 52.037 0.037 0.000 0.645 39 A CB -1.590 17.427 19.000 0.028 0.000 0.807 39 A HN 1.066 nan 8.150 nan 0.000 0.453 40 T N -2.886 111.705 114.554 0.061 0.000 3.033 40 T HA 0.250 4.600 4.350 -0.000 0.000 0.248 40 T C 0.681 175.430 174.700 0.081 0.000 1.040 40 T CA 0.503 62.638 62.100 0.059 0.000 1.133 40 T CB -0.132 68.764 68.868 0.047 0.000 0.895 40 T HN 0.741 nan 8.240 nan 0.000 0.465 41 Q N 0.167 120.043 119.800 0.127 0.000 2.511 41 Q HA 0.639 4.979 4.340 -0.000 0.000 0.289 41 Q C -1.835 174.318 176.000 0.255 0.000 1.021 41 Q CA -1.085 54.821 55.803 0.172 0.000 0.785 41 Q CB 1.657 30.493 28.738 0.163 0.000 1.472 41 Q HN -0.001 nan 8.270 nan 0.000 0.411 42 T N 1.959 116.648 114.554 0.225 0.000 2.829 42 T HA 0.745 5.095 4.350 -0.000 0.000 0.280 42 T C -0.880 173.980 174.700 0.267 0.000 0.999 42 T CA -0.422 61.761 62.100 0.138 0.000 0.983 42 T CB 0.380 69.268 68.868 0.033 0.000 0.968 42 T HN 0.530 nan 8.240 nan 0.000 0.446 43 F N 0.476 120.429 119.950 0.005 0.000 3.168 43 F HA 0.853 5.380 4.527 -0.000 0.000 0.330 43 F C -1.848 173.963 175.800 0.019 0.000 1.220 43 F CA -1.713 56.295 58.000 0.013 0.000 0.960 43 F CB 0.703 39.697 39.000 -0.010 0.000 1.501 43 F HN 0.340 nan 8.300 nan 0.000 0.521 44 L N 0.726 122.041 121.223 0.152 0.000 2.283 44 L HA 0.940 5.280 4.340 -0.000 0.000 0.259 44 L C -0.788 176.169 176.870 0.146 0.000 1.027 44 L CA -1.288 53.583 54.840 0.052 0.000 0.828 44 L CB 1.978 44.101 42.059 0.105 0.000 1.380 44 L HN 0.985 nan 8.230 nan 0.000 0.425 45 A N 0.056 122.940 122.820 0.106 0.000 2.475 45 A HA 0.842 5.162 4.320 -0.000 0.000 0.301 45 A C -1.015 176.673 177.584 0.174 0.000 1.059 45 A CA -0.425 51.734 52.037 0.204 0.000 0.710 45 A CB 1.943 21.063 19.000 0.201 0.000 1.288 45 A HN 0.556 nan 8.150 nan 0.000 0.408 46 T N 1.160 115.858 114.554 0.239 0.000 2.840 46 T HA 0.402 4.752 4.350 -0.000 0.000 0.287 46 T C -0.637 174.235 174.700 0.287 0.000 0.991 46 T CA -0.211 62.016 62.100 0.213 0.000 0.964 46 T CB 0.638 69.622 68.868 0.194 0.000 0.954 46 T HN 0.704 nan 8.240 nan 0.000 0.438 47 C N 4.822 124.243 119.300 0.202 0.000 2.373 47 C HA 0.569 5.029 4.460 -0.000 0.000 0.354 47 C C 0.348 175.484 174.990 0.244 0.000 1.249 47 C CA -0.825 58.315 59.018 0.203 0.000 1.784 47 C CB -1.846 25.957 27.740 0.105 0.000 2.408 47 C HN 0.719 nan 8.230 nan 0.000 0.542 48 I N 3.540 124.354 120.570 0.407 0.000 2.499 48 I HA 0.311 4.481 4.170 -0.000 0.000 0.288 48 I C 0.254 176.595 176.117 0.374 0.000 1.048 48 I CA -0.301 61.195 61.300 0.326 0.000 1.062 48 I CB 1.178 39.318 38.000 0.234 0.000 1.238 48 I HN 0.776 nan 8.210 nan 0.000 0.426 49 N N 4.648 123.466 118.700 0.198 0.000 2.727 49 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 49 N C 0.917 176.527 175.510 0.166 0.000 1.048 49 N CA 0.557 53.706 53.050 0.165 0.000 0.714 49 N CB -0.564 38.024 38.487 0.168 0.000 0.959 49 N HN 1.208 nan 8.380 nan 0.000 0.544 50 G N -2.289 106.585 108.800 0.122 0.000 2.241 50 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.244 50 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.244 50 G C 0.079 174.996 174.900 0.029 0.000 0.998 50 G CA 0.298 45.443 45.100 0.075 0.000 0.621 50 G HN 0.375 nan 8.290 nan 0.000 0.519 51 V N 0.744 120.654 119.914 -0.007 0.000 2.547 51 V HA 0.582 4.702 4.120 -0.000 0.000 0.299 51 V C 0.817 176.695 176.094 -0.360 0.000 1.040 51 V CA -0.364 61.749 62.300 -0.312 0.000 0.913 51 V CB 1.752 33.075 31.823 -0.832 0.000 0.992 51 V HN 0.700 nan 8.190 nan 0.000 0.449 52 C N 6.301 125.473 119.300 -0.212 0.000 2.192 52 C HA 0.500 4.960 4.460 -0.000 0.000 0.337 52 C C -0.216 174.825 174.990 0.086 0.000 1.103 52 C CA -1.080 57.962 59.018 0.039 0.000 1.581 52 C CB -1.756 26.083 27.740 0.166 0.000 2.070 52 C HN 0.781 nan 8.230 nan 0.000 0.485 53 W N 4.081 125.502 121.300 0.202 0.000 2.303 53 W HA 0.596 5.256 4.660 -0.000 0.000 0.334 53 W C 0.809 177.439 176.519 0.184 0.000 1.197 53 W CA -0.006 57.427 57.345 0.146 0.000 1.262 53 W CB 0.924 30.435 29.460 0.085 0.000 1.153 53 W HN 0.638 nan 8.180 nan 0.000 0.596 54 T N -0.318 114.469 114.554 0.388 0.000 2.693 54 T HA 0.440 4.790 4.350 -0.000 0.000 0.304 54 T C -1.354 173.454 174.700 0.179 0.000 1.471 54 T CA -0.815 61.484 62.100 0.332 0.000 0.993 54 T CB 0.414 69.590 68.868 0.513 0.000 1.554 54 T HN 0.476 nan 8.240 nan 0.000 0.496 55 V N 2.499 122.449 119.914 0.059 0.000 2.498 55 V HA 0.456 4.576 4.120 -0.000 0.000 0.279 55 V C 1.157 177.127 176.094 -0.207 0.000 1.048 55 V CA -0.419 61.803 62.300 -0.130 0.000 0.967 55 V CB 0.481 32.059 31.823 -0.409 0.000 0.988 55 V HN 0.930 nan 8.190 nan 0.000 0.473 56 Y N 4.658 124.873 120.300 -0.141 0.000 2.207 56 Y HA -0.261 4.289 4.550 -0.000 0.000 0.287 56 Y C 2.472 178.292 175.900 -0.133 0.000 1.156 56 Y CA 2.468 60.501 58.100 -0.112 0.000 1.182 56 Y CB -0.256 38.178 38.460 -0.045 0.000 0.979 56 Y HN 0.928 nan 8.280 nan 0.000 0.521 57 H N -2.319 116.689 119.070 -0.103 0.000 2.567 57 H HA 0.067 4.623 4.556 -0.000 0.000 0.276 57 H C 1.633 176.739 175.328 -0.369 0.000 1.016 57 H CA 0.969 56.907 56.048 -0.182 0.000 1.186 57 H CB -0.195 29.508 29.762 -0.098 0.000 1.351 57 H HN 0.485 nan 8.280 nan 0.000 0.605 58 G N -0.217 108.118 108.800 -0.775 0.000 2.834 58 G HA2 0.250 4.210 3.960 -0.000 0.000 0.198 58 G HA3 0.250 4.210 3.960 -0.000 0.000 0.198 58 G C 1.621 176.124 174.900 -0.663 0.000 1.070 58 G CA 0.407 44.843 45.100 -1.107 0.000 0.771 58 G HN 0.500 nan 8.290 nan 0.000 0.601 59 A N -0.303 122.253 122.820 -0.440 0.000 1.942 59 A HA 0.543 4.863 4.320 -0.000 0.000 0.209 59 A C 1.985 179.436 177.584 -0.222 0.000 1.214 59 A CA 1.583 53.610 52.037 -0.017 0.000 0.686 59 A CB -0.645 18.518 19.000 0.271 0.000 0.871 59 A HN 1.731 nan 8.150 nan 0.000 0.460 60 G N -0.714 107.708 108.800 -0.629 0.000 2.536 60 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.277 60 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.277 60 G C 0.862 175.557 174.900 -0.341 0.000 1.155 60 G CA 1.557 46.074 45.100 -0.971 0.000 0.960 60 G HN 1.439 nan 8.290 nan 0.000 0.544 61 T N -1.235 113.262 114.554 -0.094 0.000 3.129 61 T HA 0.535 4.885 4.350 -0.000 0.000 0.267 61 T C 0.899 175.640 174.700 0.068 0.000 1.018 61 T CA 0.648 62.764 62.100 0.027 0.000 0.903 61 T CB 0.360 69.272 68.868 0.074 0.000 1.067 61 T HN 0.672 nan 8.240 nan 0.000 0.549 62 R N 2.409 122.966 120.500 0.095 0.000 2.811 62 R HA 0.289 4.629 4.340 -0.000 0.000 0.265 62 R C 0.183 176.710 176.300 0.378 0.000 1.026 62 R CA 0.460 56.673 56.100 0.187 0.000 1.142 62 R CB 0.326 30.744 30.300 0.196 0.000 1.027 62 R HN 0.478 nan 8.270 nan 0.000 0.465 63 T N 0.523 115.254 114.554 0.294 0.000 2.928 63 T HA 0.391 4.740 4.350 -0.000 0.000 0.284 63 T C 0.394 175.119 174.700 0.042 0.000 1.008 63 T CA -0.845 61.452 62.100 0.328 0.000 1.057 63 T CB 1.174 70.123 68.868 0.135 0.000 1.018 63 T HN 0.494 nan 8.240 nan 0.000 0.493 64 I N 1.778 122.076 120.570 -0.453 0.000 2.396 64 I HA 0.542 4.712 4.170 -0.000 0.000 0.292 64 I C 0.656 176.537 176.117 -0.393 0.000 0.999 64 I CA -0.725 60.088 61.300 -0.812 0.000 1.310 64 I CB 0.672 37.722 38.000 -1.583 0.000 1.404 64 I HN 0.974 nan 8.210 nan 0.000 0.496 65 A N 5.467 128.109 122.820 -0.297 0.000 2.366 65 A HA 0.604 4.924 4.320 -0.000 0.000 0.249 65 A C -0.108 177.367 177.584 -0.180 0.000 1.084 65 A CA 0.277 52.203 52.037 -0.185 0.000 0.794 65 A CB 0.459 19.373 19.000 -0.142 0.000 1.034 65 A HN 0.828 nan 8.150 nan 0.000 0.491 66 S N 0.213 115.839 115.700 -0.124 0.000 2.615 66 S HA 0.632 5.102 4.470 -0.000 0.000 0.269 66 S C -2.657 171.898 174.600 -0.075 0.000 1.161 66 S CA -0.643 57.495 58.200 -0.105 0.000 0.817 66 S CB 0.871 64.011 63.200 -0.100 0.000 1.131 66 S HN 0.260 nan 8.310 nan 0.000 0.467 67 P HA 0.136 nan 4.420 nan 0.000 0.220 67 P C 0.636 177.912 177.300 -0.041 0.000 1.148 67 P CA 0.944 64.015 63.100 -0.048 0.000 0.803 67 P CB 0.055 31.730 31.700 -0.043 0.000 0.782 68 K N -1.164 119.211 120.400 -0.041 0.000 2.426 68 K HA 0.351 4.671 4.320 -0.000 0.000 0.193 68 K C 1.010 177.590 176.600 -0.033 0.000 1.028 68 K CA 0.469 56.736 56.287 -0.033 0.000 1.047 68 K CB -0.150 32.331 32.500 -0.031 0.000 0.821 68 K HN 0.215 nan 8.250 nan 0.000 0.513 69 G N 0.504 109.280 108.800 -0.040 0.000 2.353 69 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.615 69 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.615 69 G C -2.986 171.886 174.900 -0.046 0.000 1.280 69 G CA -1.042 44.036 45.100 -0.037 0.000 1.000 69 G HN -0.110 nan 8.290 nan 0.000 0.516 70 P HA 0.467 nan 4.420 nan 0.000 0.275 70 P C -0.120 177.164 177.300 -0.026 0.000 1.227 70 P CA -0.086 62.989 63.100 -0.042 0.000 0.781 70 P CB 1.736 33.425 31.700 -0.019 0.000 0.906 71 V N 4.668 124.560 119.914 -0.036 0.000 2.495 71 V HA 0.478 4.598 4.120 -0.000 0.000 0.298 71 V C 0.161 176.327 176.094 0.120 0.000 1.031 71 V CA -1.217 61.088 62.300 0.009 0.000 0.871 71 V CB 0.863 32.673 31.823 -0.022 0.000 0.988 71 V HN 0.499 nan 8.190 nan 0.000 0.432 72 I N 3.365 124.007 120.570 0.119 0.000 2.720 72 I HA 0.435 4.605 4.170 -0.000 0.000 0.287 72 I C 0.406 176.634 176.117 0.186 0.000 1.090 72 I CA -0.473 60.921 61.300 0.155 0.000 1.384 72 I CB 0.604 38.637 38.000 0.056 0.000 1.420 72 I HN 0.711 nan 8.210 nan 0.000 0.575 73 Q N 4.104 123.967 119.800 0.104 0.000 2.386 73 Q HA 0.079 4.419 4.340 -0.000 0.000 0.282 73 Q C 0.335 176.219 176.000 -0.194 0.000 1.050 73 Q CA 0.293 55.989 55.803 -0.178 0.000 0.918 73 Q CB 1.178 29.697 28.738 -0.364 0.000 1.266 73 Q HN 0.747 nan 8.270 nan 0.000 0.423 74 M N 0.825 120.236 119.600 -0.315 0.000 2.394 74 M HA 0.048 4.528 4.480 -0.000 0.000 0.266 74 M C -0.492 175.296 176.300 -0.854 0.000 1.098 74 M CA 1.076 56.019 55.300 -0.596 0.000 1.149 74 M CB 0.523 32.676 32.600 -0.744 0.000 1.369 74 M HN 0.501 nan 8.290 nan 0.000 0.450 75 Y N -1.153 119.049 120.300 -0.163 0.000 2.553 75 Y HA 0.540 5.090 4.550 -0.000 0.000 0.347 75 Y C -0.476 175.372 175.900 -0.086 0.000 1.019 75 Y CA -1.304 56.751 58.100 -0.074 0.000 1.032 75 Y CB 1.776 40.248 38.460 0.021 0.000 1.284 75 Y HN -0.243 nan 8.280 nan 0.000 0.466 76 T N 1.845 116.481 114.554 0.138 0.000 2.956 76 T HA 0.393 4.743 4.350 -0.000 0.000 0.312 76 T C -1.594 173.143 174.700 0.063 0.000 1.151 76 T CA -1.048 61.102 62.100 0.083 0.000 1.024 76 T CB 1.606 70.508 68.868 0.057 0.000 1.140 76 T HN 0.552 nan 8.240 nan 0.000 0.473 77 N N 2.134 120.836 118.700 0.004 0.000 2.976 77 N HA 0.118 4.858 4.740 -0.000 0.000 0.220 77 N C 0.626 176.024 175.510 -0.185 0.000 1.428 77 N CA -0.228 52.785 53.050 -0.061 0.000 0.748 77 N CB 0.597 39.088 38.487 0.007 0.000 1.484 77 N HN 0.314 nan 8.380 nan 0.000 0.578 78 V N 0.991 120.666 119.914 -0.400 0.000 2.392 78 V HA -0.188 3.932 4.120 -0.000 0.000 0.249 78 V C 1.708 177.635 176.094 -0.279 0.000 1.059 78 V CA 1.664 63.591 62.300 -0.622 0.000 1.051 78 V CB -0.241 31.151 31.823 -0.719 0.000 0.658 78 V HN 0.500 nan 8.190 nan 0.000 0.455 79 D N -0.505 119.787 120.400 -0.180 0.000 2.178 79 D HA -0.168 4.472 4.640 -0.000 0.000 0.201 79 D C 2.211 178.462 176.300 -0.081 0.000 0.980 79 D CA 1.262 55.197 54.000 -0.109 0.000 0.842 79 D CB -0.022 40.728 40.800 -0.084 0.000 0.948 79 D HN 0.447 nan 8.370 nan 0.000 0.472 80 Q N 0.130 119.887 119.800 -0.073 0.000 2.356 80 Q HA 0.025 4.365 4.340 -0.000 0.000 0.205 80 Q C -0.400 175.592 176.000 -0.014 0.000 0.901 80 Q CA 0.222 55.998 55.803 -0.045 0.000 0.938 80 Q CB 0.337 29.050 28.738 -0.043 0.000 1.081 80 Q HN -0.032 nan 8.270 nan 0.000 0.517 81 D N -1.057 119.339 120.400 -0.007 0.000 2.870 81 D HA -0.205 4.435 4.640 -0.000 0.000 0.228 81 D C -1.437 174.934 176.300 0.117 0.000 1.147 81 D CA 0.505 54.557 54.000 0.088 0.000 0.757 81 D CB -1.099 39.764 40.800 0.105 0.000 1.091 81 D HN 0.274 nan 8.370 nan 0.000 0.429 82 L N 0.079 121.360 121.223 0.096 0.000 2.362 82 L HA 0.796 5.136 4.340 -0.000 0.000 0.271 82 L C -0.767 176.207 176.870 0.172 0.000 1.002 82 L CA -0.778 54.141 54.840 0.132 0.000 0.818 82 L CB 2.087 44.197 42.059 0.084 0.000 1.298 82 L HN 0.099 nan 8.230 nan 0.000 0.420 83 V N 0.946 120.961 119.914 0.169 0.000 3.178 83 V HA 1.078 5.198 4.120 -0.000 0.000 0.302 83 V C -0.754 175.282 176.094 -0.097 0.000 1.262 83 V CA 0.147 62.457 62.300 0.016 0.000 1.030 83 V CB 1.592 33.318 31.823 -0.161 0.000 1.074 83 V HN 1.146 nan 8.190 nan 0.000 0.438 84 G N 2.181 110.784 108.800 -0.329 0.000 2.768 84 G HA2 0.593 4.553 3.960 -0.000 0.000 0.297 84 G HA3 0.593 4.553 3.960 -0.000 0.000 0.297 84 G C -1.342 173.304 174.900 -0.423 0.000 1.430 84 G CA -0.632 44.179 45.100 -0.481 0.000 1.030 84 G HN 0.865 nan 8.290 nan 0.000 0.553 85 W N 0.800 121.990 121.300 -0.183 0.000 2.767 85 W HA 0.526 5.186 4.660 -0.000 0.000 0.375 85 W C -2.057 174.344 176.519 -0.196 0.000 1.461 85 W CA -1.868 55.380 57.345 -0.161 0.000 1.415 85 W CB 1.348 30.748 29.460 -0.100 0.000 1.581 85 W HN 0.288 nan 8.180 nan 0.000 0.672 86 P HA 0.189 nan 4.420 nan 0.000 0.279 86 P C -0.418 176.891 177.300 0.014 0.000 1.239 86 P CA -0.017 63.092 63.100 0.016 0.000 0.789 86 P CB 0.794 32.493 31.700 -0.001 0.000 0.933 87 A N 5.384 128.201 122.820 -0.005 0.000 2.580 87 A HA 0.171 4.491 4.320 -0.000 0.000 0.244 87 A C -1.683 175.885 177.584 -0.026 0.000 1.045 87 A CA -0.335 51.698 52.037 -0.005 0.000 0.761 87 A CB -1.710 17.294 19.000 0.006 0.000 0.962 87 A HN 0.443 nan 8.150 nan 0.000 0.512 88 P HA 0.149 nan 4.420 nan 0.000 0.282 88 P C -0.196 177.073 177.300 -0.052 0.000 1.286 88 P CA -0.329 62.725 63.100 -0.075 0.000 0.777 88 P CB 0.357 31.992 31.700 -0.108 0.000 1.184 89 Q N -0.548 119.218 119.800 -0.058 0.000 2.259 89 Q HA 0.426 4.766 4.340 -0.000 0.000 0.249 89 Q C 0.730 176.706 176.000 -0.039 0.000 0.914 89 Q CA 0.278 56.055 55.803 -0.043 0.000 0.904 89 Q CB 0.568 29.280 28.738 -0.044 0.000 1.213 89 Q HN 0.812 nan 8.270 nan 0.000 0.428 90 G N 1.480 110.263 108.800 -0.028 0.000 2.160 90 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 90 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 90 G C -0.063 174.825 174.900 -0.020 0.000 1.022 90 G CA 0.385 45.471 45.100 -0.024 0.000 0.741 90 G HN 0.669 nan 8.290 nan 0.000 0.508 91 S N -1.138 114.553 115.700 -0.015 0.000 2.638 91 S HA 0.940 5.410 4.470 -0.000 0.000 0.302 91 S C -0.286 174.317 174.600 0.005 0.000 1.096 91 S CA -0.308 57.889 58.200 -0.005 0.000 0.953 91 S CB 2.308 65.505 63.200 -0.005 0.000 1.107 91 S HN 1.176 nan 8.310 nan 0.000 0.503 92 R N 0.143 120.652 120.500 0.015 0.000 2.698 92 R HA 0.703 5.043 4.340 -0.000 0.000 0.275 92 R C -1.308 175.012 176.300 0.032 0.000 1.001 92 R CA -0.771 55.340 56.100 0.019 0.000 0.896 92 R CB 1.472 31.779 30.300 0.013 0.000 1.218 92 R HN 0.528 nan 8.270 nan 0.000 0.462 93 S N 2.149 117.870 115.700 0.036 0.000 2.554 93 S HA 0.354 4.824 4.470 -0.000 0.000 0.278 93 S C 0.290 174.909 174.600 0.032 0.000 1.242 93 S CA -0.839 57.394 58.200 0.054 0.000 1.051 93 S CB 0.759 63.998 63.200 0.065 0.000 0.986 93 S HN 0.330 nan 8.310 nan 0.000 0.502 94 L N 1.998 123.246 121.223 0.043 0.000 2.456 94 L HA 0.343 4.683 4.340 -0.000 0.000 0.257 94 L C 0.426 177.263 176.870 -0.054 0.000 1.162 94 L CA -0.341 54.498 54.840 -0.002 0.000 0.808 94 L CB 0.739 42.812 42.059 0.023 0.000 1.136 94 L HN 0.573 nan 8.230 nan 0.000 0.466 95 T N 1.682 116.130 114.554 -0.177 0.000 2.829 95 T HA 0.371 4.721 4.350 -0.000 0.000 0.282 95 T C -2.434 172.121 174.700 -0.242 0.000 0.990 95 T CA -1.362 60.564 62.100 -0.291 0.000 1.028 95 T CB 1.599 70.076 68.868 -0.652 0.000 0.951 95 T HN 0.284 nan 8.240 nan 0.000 0.460 96 P HA 0.166 nan 4.420 nan 0.000 0.272 96 P C -0.097 177.238 177.300 0.059 0.000 1.223 96 P CA -0.653 62.428 63.100 -0.031 0.000 0.784 96 P CB 0.418 32.104 31.700 -0.024 0.000 0.923 97 C N 2.241 121.601 119.300 0.100 0.000 2.662 97 C HA 0.213 4.673 4.460 -0.000 0.000 0.420 97 C C 1.436 176.494 174.990 0.114 0.000 1.314 97 C CA 0.847 59.957 59.018 0.153 0.000 1.963 97 C CB -1.130 26.659 27.740 0.083 0.000 2.686 97 C HN 0.721 nan 8.230 nan 0.000 0.609 98 T N 0.317 114.945 114.554 0.123 0.000 3.058 98 T HA 0.068 4.418 4.350 -0.000 0.000 0.278 98 T C 0.923 175.648 174.700 0.041 0.000 0.974 98 T CA 0.472 62.618 62.100 0.076 0.000 0.893 98 T CB -0.646 68.277 68.868 0.093 0.000 1.138 98 T HN 0.900 nan 8.240 nan 0.000 0.529 99 C N 0.715 120.031 119.300 0.026 0.000 2.791 99 C HA 0.681 5.141 4.460 -0.000 0.000 0.288 99 C C 2.086 177.083 174.990 0.012 0.000 1.271 99 C CA -0.015 59.006 59.018 0.006 0.000 1.726 99 C CB -1.088 26.640 27.740 -0.020 0.000 2.145 99 C HN 0.757 nan 8.230 nan 0.000 0.572 100 G N 1.975 110.787 108.800 0.020 0.000 2.295 100 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.287 100 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.287 100 G C 0.044 174.955 174.900 0.017 0.000 1.055 100 G CA 0.706 45.819 45.100 0.022 0.000 0.922 100 G HN 1.016 nan 8.290 nan 0.000 0.503 101 S N -0.879 114.829 115.700 0.013 0.000 2.603 101 S HA 0.635 5.105 4.470 -0.000 0.000 0.268 101 S C 1.598 176.201 174.600 0.006 0.000 1.317 101 S CA 0.624 58.829 58.200 0.009 0.000 1.012 101 S CB 0.930 64.138 63.200 0.012 0.000 0.926 101 S HN 1.327 nan 8.310 nan 0.000 0.539 102 S N 1.300 116.999 115.700 -0.002 0.000 2.539 102 S HA 0.265 4.735 4.470 -0.000 0.000 0.221 102 S C -0.412 174.158 174.600 -0.050 0.000 0.987 102 S CA -0.489 57.706 58.200 -0.007 0.000 0.929 102 S CB 0.006 63.209 63.200 0.006 0.000 0.832 102 S HN 0.678 nan 8.310 nan 0.000 0.492 103 D N 2.712 123.072 120.400 -0.066 0.000 2.500 103 D HA 0.374 5.014 4.640 -0.000 0.000 0.219 103 D C -0.624 175.515 176.300 -0.268 0.000 1.137 103 D CA -0.199 53.706 54.000 -0.158 0.000 0.946 103 D CB 0.822 41.573 40.800 -0.081 0.000 1.022 103 D HN 0.168 nan 8.370 nan 0.000 0.518 104 L N 1.793 122.811 121.223 -0.341 0.000 2.416 104 L HA 0.403 4.743 4.340 -0.000 0.000 0.262 104 L C -0.309 176.177 176.870 -0.641 0.000 1.093 104 L CA -0.701 53.945 54.840 -0.324 0.000 0.801 104 L CB 0.085 42.004 42.059 -0.234 0.000 1.191 104 L HN 0.214 nan 8.230 nan 0.000 0.459 105 Y N 0.783 121.039 120.300 -0.074 0.000 2.396 105 Y HA 0.541 5.091 4.550 -0.000 0.000 0.332 105 Y C -0.552 175.298 175.900 -0.084 0.000 1.034 105 Y CA -0.626 57.438 58.100 -0.059 0.000 1.057 105 Y CB 1.884 40.321 38.460 -0.038 0.000 1.220 105 Y HN 0.322 nan 8.280 nan 0.000 0.440 106 L N 3.847 125.080 121.223 0.017 0.000 2.307 106 L HA 0.766 5.106 4.340 -0.000 0.000 0.282 106 L C -1.048 175.798 176.870 -0.040 0.000 1.051 106 L CA -0.610 54.187 54.840 -0.072 0.000 0.804 106 L CB 1.140 43.082 42.059 -0.195 0.000 1.197 106 L HN 0.479 nan 8.230 nan 0.000 0.431 107 V N 3.622 123.507 119.914 -0.047 0.000 2.347 107 V HA 0.413 4.533 4.120 -0.000 0.000 0.280 107 V C 0.501 176.556 176.094 -0.065 0.000 1.021 107 V CA -0.446 61.835 62.300 -0.032 0.000 0.847 107 V CB 1.130 32.951 31.823 -0.004 0.000 0.990 107 V HN 0.914 nan 8.190 nan 0.000 0.444 108 T N 2.213 116.712 114.554 -0.092 0.000 2.770 108 T HA 0.260 4.610 4.350 -0.000 0.000 0.281 108 T C 1.211 175.845 174.700 -0.110 0.000 0.981 108 T CA -0.299 61.727 62.100 -0.123 0.000 0.955 108 T CB 0.653 69.396 68.868 -0.207 0.000 1.060 108 T HN 0.757 nan 8.240 nan 0.000 0.531 109 R N -0.339 120.050 120.500 -0.186 0.000 2.328 109 R HA 0.001 4.341 4.340 -0.000 0.000 0.207 109 R C 1.014 177.084 176.300 -0.384 0.000 1.056 109 R CA 0.941 56.875 56.100 -0.277 0.000 1.016 109 R CB -0.499 29.593 30.300 -0.347 0.000 0.872 109 R HN 0.705 nan 8.270 nan 0.000 0.471 110 H N 0.169 119.195 119.070 -0.073 0.000 2.594 110 H HA 0.347 4.903 4.556 -0.000 0.000 0.279 110 H C 0.633 175.933 175.328 -0.046 0.000 1.042 110 H CA 0.277 56.289 56.048 -0.059 0.000 1.177 110 H CB 1.177 30.892 29.762 -0.078 0.000 1.524 110 H HN 0.371 nan 8.280 nan 0.000 0.537 111 A N 1.271 124.103 122.820 0.019 0.000 2.996 111 A HA -0.174 4.146 4.320 -0.000 0.000 0.257 111 A C -0.450 177.148 177.584 0.024 0.000 1.394 111 A CA 0.677 52.721 52.037 0.013 0.000 0.820 111 A CB -1.846 17.164 19.000 0.017 0.000 1.054 111 A HN 0.337 nan 8.150 nan 0.000 0.619 112 D N -0.496 119.914 120.400 0.016 0.000 2.253 112 D HA 0.518 5.158 4.640 -0.000 0.000 0.249 112 D C 0.144 176.467 176.300 0.038 0.000 1.049 112 D CA -0.017 54.009 54.000 0.043 0.000 0.929 112 D CB 1.729 42.555 40.800 0.044 0.000 1.176 112 D HN 0.265 nan 8.370 nan 0.000 0.437 113 V N 2.568 122.527 119.914 0.074 0.000 2.417 113 V HA 0.381 4.501 4.120 -0.000 0.000 0.291 113 V C 0.291 176.467 176.094 0.137 0.000 1.024 113 V CA -0.682 61.670 62.300 0.088 0.000 0.861 113 V CB 1.357 33.222 31.823 0.069 0.000 0.985 113 V HN 0.354 nan 8.190 nan 0.000 0.436 114 I N 6.994 127.637 120.570 0.122 0.000 2.382 114 I HA 0.385 4.555 4.170 -0.000 0.000 0.286 114 I C -2.537 173.618 176.117 0.064 0.000 1.002 114 I CA -2.043 59.322 61.300 0.108 0.000 1.135 114 I CB 2.458 40.502 38.000 0.073 0.000 1.288 114 I HN 0.404 nan 8.210 nan 0.000 0.448 115 P HA 0.206 nan 4.420 nan 0.000 0.275 115 P C -0.932 176.262 177.300 -0.176 0.000 1.227 115 P CA -0.173 62.819 63.100 -0.180 0.000 0.781 115 P CB 1.073 32.706 31.700 -0.112 0.000 0.906 116 V N 3.631 123.383 119.914 -0.269 0.000 2.686 116 V HA 0.411 4.531 4.120 -0.000 0.000 0.306 116 V C -0.120 175.882 176.094 -0.154 0.000 1.065 116 V CA -0.734 61.477 62.300 -0.148 0.000 0.894 116 V CB 2.239 34.001 31.823 -0.102 0.000 1.004 116 V HN 0.348 nan 8.190 nan 0.000 0.424 117 R N 3.372 123.825 120.500 -0.078 0.000 2.254 117 R HA 0.399 4.739 4.340 -0.000 0.000 0.318 117 R C -0.014 176.289 176.300 0.005 0.000 1.031 117 R CA -0.357 55.711 56.100 -0.054 0.000 0.905 117 R CB 0.503 30.782 30.300 -0.034 0.000 1.050 117 R HN 0.692 nan 8.270 nan 0.000 0.456 118 R N 4.104 124.615 120.500 0.018 0.000 2.288 118 R HA 0.087 4.427 4.340 -0.000 0.000 0.330 118 R C 0.196 176.538 176.300 0.069 0.000 1.069 118 R CA -0.146 56.009 56.100 0.091 0.000 0.941 118 R CB 0.486 30.848 30.300 0.102 0.000 0.998 118 R HN 0.554 nan 8.270 nan 0.000 0.452 119 R N 2.431 122.976 120.500 0.074 0.000 2.189 119 R HA 0.212 4.552 4.340 -0.000 0.000 0.203 119 R C 0.684 176.997 176.300 0.022 0.000 1.012 119 R CA 0.651 56.773 56.100 0.036 0.000 1.015 119 R CB 0.763 31.080 30.300 0.027 0.000 0.938 119 R HN 0.755 nan 8.270 nan 0.000 0.472 120 G N -0.456 108.358 108.800 0.023 0.000 2.600 120 G HA2 0.175 4.134 3.960 -0.000 0.000 0.293 120 G HA3 0.175 4.134 3.960 -0.000 0.000 0.293 120 G C -0.637 174.231 174.900 -0.054 0.000 1.408 120 G CA -0.543 44.544 45.100 -0.021 0.000 0.782 120 G HN -0.205 nan 8.290 nan 0.000 0.482 121 D N 0.008 120.357 120.400 -0.086 0.000 2.190 121 D HA -0.137 4.503 4.640 -0.000 0.000 0.200 121 D C 2.273 178.330 176.300 -0.404 0.000 0.992 121 D CA 2.206 56.138 54.000 -0.114 0.000 0.854 121 D CB 0.094 40.840 40.800 -0.090 0.000 0.936 121 D HN 0.460 nan 8.370 nan 0.000 0.462 122 S N -1.756 113.601 115.700 -0.572 0.000 2.780 122 S HA 0.289 4.759 4.470 -0.000 0.000 0.248 122 S C 0.462 174.513 174.600 -0.915 0.000 1.036 122 S CA -0.690 56.906 58.200 -1.005 0.000 1.061 122 S CB 1.132 64.042 63.200 -0.483 0.000 1.037 122 S HN -0.067 nan 8.310 nan 0.000 0.584 123 R N 0.905 121.097 120.500 -0.514 0.000 2.750 123 R HA 0.799 5.139 4.340 -0.000 0.000 0.281 123 R C -0.562 175.803 176.300 0.108 0.000 0.972 123 R CA 0.076 56.090 56.100 -0.143 0.000 0.912 123 R CB 1.673 31.924 30.300 -0.081 0.000 1.187 123 R HN 0.293 nan 8.270 nan 0.000 0.464 124 G N 0.964 109.881 108.800 0.195 0.000 2.759 124 G HA2 0.407 4.367 3.960 -0.000 0.000 0.297 124 G HA3 0.407 4.367 3.960 -0.000 0.000 0.297 124 G C -1.558 173.413 174.900 0.120 0.000 1.434 124 G CA -0.613 44.608 45.100 0.201 0.000 0.980 124 G HN 0.654 nan 8.290 nan 0.000 0.531 125 S N 1.712 117.451 115.700 0.066 0.000 2.508 125 S HA 0.663 5.133 4.470 -0.000 0.000 0.284 125 S C 0.361 174.973 174.600 0.020 0.000 1.192 125 S CA -0.831 57.394 58.200 0.042 0.000 1.070 125 S CB 1.460 64.674 63.200 0.025 0.000 1.004 125 S HN 0.589 nan 8.310 nan 0.000 0.493 126 L N 2.729 123.966 121.223 0.023 0.000 2.483 126 L HA 0.130 4.470 4.340 -0.000 0.000 0.276 126 L C 1.238 178.103 176.870 -0.008 0.000 1.213 126 L CA -0.383 54.460 54.840 0.005 0.000 0.843 126 L CB 0.145 42.216 42.059 0.020 0.000 1.107 126 L HN 0.745 nan 8.230 nan 0.000 0.487 127 L N 1.124 122.333 121.223 -0.023 0.000 2.554 127 L HA 0.046 4.386 4.340 -0.000 0.000 0.226 127 L C 0.676 177.539 176.870 -0.012 0.000 1.137 127 L CA 0.600 55.427 54.840 -0.023 0.000 0.863 127 L CB 0.106 42.143 42.059 -0.036 0.000 0.985 127 L HN 0.644 nan 8.230 nan 0.000 0.451 128 S N -0.141 115.554 115.700 -0.009 0.000 2.614 128 S HA 0.372 4.842 4.470 -0.000 0.000 0.259 128 S C -2.699 171.894 174.600 -0.013 0.000 1.118 128 S CA -0.920 57.271 58.200 -0.014 0.000 1.065 128 S CB 1.505 64.692 63.200 -0.022 0.000 1.121 128 S HN -0.214 nan 8.310 nan 0.000 0.458 129 P HA 0.300 nan 4.420 nan 0.000 0.268 129 P C -0.712 176.577 177.300 -0.018 0.000 1.204 129 P CA -0.204 62.898 63.100 0.002 0.000 0.768 129 P CB 0.426 32.129 31.700 0.005 0.000 0.842 130 R N 3.519 124.022 120.500 0.005 0.000 2.854 130 R HA 0.565 4.905 4.340 -0.000 0.000 0.271 130 R C -2.664 173.658 176.300 0.036 0.000 0.996 130 R CA -2.660 53.422 56.100 -0.029 0.000 0.961 130 R CB -0.175 30.120 30.300 -0.008 0.000 1.182 130 R HN 0.220 nan 8.270 nan 0.000 0.479 131 P HA 0.030 nan 4.420 nan 0.000 0.268 131 P C 0.997 178.373 177.300 0.126 0.000 1.208 131 P CA -0.257 62.881 63.100 0.065 0.000 0.777 131 P CB 0.464 32.196 31.700 0.055 0.000 0.875 132 I N 2.641 123.277 120.570 0.110 0.000 2.335 132 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 132 I C 1.715 177.926 176.117 0.157 0.000 1.129 132 I CA 1.914 63.291 61.300 0.129 0.000 1.402 132 I CB -0.888 37.171 38.000 0.099 0.000 1.069 132 I HN 0.310 nan 8.210 nan 0.000 0.424 133 S N -1.257 114.534 115.700 0.151 0.000 2.515 133 S HA -0.199 4.271 4.470 -0.000 0.000 0.231 133 S C 2.034 176.756 174.600 0.203 0.000 0.987 133 S CA 0.595 58.890 58.200 0.158 0.000 0.936 133 S CB -1.035 62.242 63.200 0.129 0.000 0.766 133 S HN 0.582 nan 8.310 nan 0.000 0.528 134 Y N 1.441 121.791 120.300 0.085 0.000 2.457 134 Y HA 0.321 4.871 4.550 -0.000 0.000 0.292 134 Y C 1.270 177.235 175.900 0.109 0.000 1.125 134 Y CA 0.553 58.703 58.100 0.084 0.000 1.254 134 Y CB 0.007 38.495 38.460 0.046 0.000 1.012 134 Y HN 0.226 nan 8.280 nan 0.000 0.555 135 L N 0.311 121.625 121.223 0.151 0.000 2.728 135 L HA 0.121 4.461 4.340 -0.000 0.000 0.238 135 L C 0.652 177.656 176.870 0.222 0.000 1.143 135 L CA 0.076 54.983 54.840 0.112 0.000 0.937 135 L CB -0.353 41.805 42.059 0.165 0.000 1.225 135 L HN -0.140 nan 8.230 nan 0.000 0.507 136 K N 1.088 121.599 120.400 0.184 0.000 2.295 136 K HA 0.249 4.569 4.320 -0.000 0.000 0.270 136 K C 0.996 177.692 176.600 0.159 0.000 1.011 136 K CA 0.805 57.205 56.287 0.188 0.000 0.953 136 K CB 0.673 33.267 32.500 0.155 0.000 0.956 136 K HN 0.182 nan 8.250 nan 0.000 0.477 137 G N 2.252 111.157 108.800 0.175 0.000 2.155 137 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.257 137 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.257 137 G C 0.381 175.371 174.900 0.149 0.000 0.983 137 G CA 0.708 45.894 45.100 0.144 0.000 0.676 137 G HN 0.571 nan 8.290 nan 0.000 0.528 138 S N -0.141 115.709 115.700 0.250 0.000 2.539 138 S HA 0.364 4.834 4.470 -0.000 0.000 0.221 138 S C 1.090 176.024 174.600 0.556 0.000 0.987 138 S CA 0.367 58.750 58.200 0.305 0.000 0.929 138 S CB 0.581 63.899 63.200 0.197 0.000 0.832 138 S HN 0.519 nan 8.310 nan 0.000 0.492 139 S N 1.396 117.331 115.700 0.392 0.000 2.537 139 S HA 0.430 4.900 4.470 -0.000 0.000 0.286 139 S C 1.398 176.142 174.600 0.241 0.000 1.299 139 S CA 0.607 58.905 58.200 0.164 0.000 1.067 139 S CB 0.720 63.911 63.200 -0.016 0.000 0.864 139 S HN 0.701 nan 8.310 nan 0.000 0.494 140 G N 2.581 111.515 108.800 0.224 0.000 2.232 140 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.226 140 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.226 140 G C 0.479 175.529 174.900 0.250 0.000 0.996 140 G CA -0.211 45.036 45.100 0.244 0.000 0.626 140 G HN 1.112 nan 8.290 nan 0.000 0.509 141 G N 1.210 110.176 108.800 0.276 0.000 2.699 141 G HA2 0.488 4.448 3.960 -0.000 0.000 0.246 141 G HA3 0.488 4.448 3.960 -0.000 0.000 0.246 141 G C -1.727 173.272 174.900 0.165 0.000 1.219 141 G CA 0.193 45.408 45.100 0.192 0.000 0.866 141 G HN 0.442 nan 8.290 nan 0.000 0.572 142 P HA 0.360 nan 4.420 nan 0.000 0.287 142 P C -0.986 176.316 177.300 0.003 0.000 1.270 142 P CA -0.614 62.519 63.100 0.054 0.000 0.844 142 P CB 1.938 33.667 31.700 0.049 0.000 1.068 143 L N 2.685 123.873 121.223 -0.059 0.000 2.324 143 L HA 0.377 4.717 4.340 -0.000 0.000 0.274 143 L C -0.008 176.803 176.870 -0.099 0.000 1.012 143 L CA -0.514 54.239 54.840 -0.145 0.000 0.859 143 L CB 0.594 42.423 42.059 -0.383 0.000 1.224 143 L HN 0.210 nan 8.230 nan 0.000 0.429 144 L N 2.839 124.061 121.223 -0.003 0.000 2.379 144 L HA 0.526 4.866 4.340 -0.000 0.000 0.269 144 L C 0.402 177.343 176.870 0.117 0.000 1.084 144 L CA -0.821 54.055 54.840 0.061 0.000 0.802 144 L CB 1.290 43.399 42.059 0.084 0.000 1.175 144 L HN 0.626 nan 8.230 nan 0.000 0.448 145 C N 0.015 119.376 119.300 0.102 0.000 2.365 145 C HA 0.460 4.920 4.460 -0.000 0.000 0.374 145 C C -1.123 173.958 174.990 0.152 0.000 1.318 145 C CA -1.421 57.663 59.018 0.111 0.000 2.239 145 C CB 0.790 28.557 27.740 0.044 0.000 2.144 145 C HN 0.652 nan 8.230 nan 0.000 0.581 146 P HA -0.075 nan 4.420 nan 0.000 0.218 146 P C 1.147 178.417 177.300 -0.050 0.000 1.146 146 P CA 2.724 65.877 63.100 0.088 0.000 0.820 146 P CB -0.127 31.619 31.700 0.078 0.000 0.778 147 A N -1.415 121.347 122.820 -0.096 0.000 2.307 147 A HA 0.474 4.794 4.320 -0.000 0.000 0.218 147 A C 1.626 179.149 177.584 -0.103 0.000 1.228 147 A CA 0.550 52.470 52.037 -0.195 0.000 0.857 147 A CB -1.173 17.553 19.000 -0.457 0.000 0.897 147 A HN 0.234 nan 8.150 nan 0.000 0.495 148 G N -0.822 107.971 108.800 -0.012 0.000 2.155 148 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.257 148 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.257 148 G C 0.072 175.089 174.900 0.195 0.000 0.983 148 G CA 0.615 45.754 45.100 0.066 0.000 0.676 148 G HN 0.795 nan 8.290 nan 0.000 0.528 149 H N 0.234 119.308 119.070 0.007 0.000 2.505 149 H HA 0.544 5.100 4.556 -0.000 0.000 0.351 149 H C 0.839 176.167 175.328 -0.001 0.000 1.151 149 H CA -0.509 55.543 56.048 0.006 0.000 1.339 149 H CB 1.337 31.103 29.762 0.006 0.000 1.483 149 H HN 0.443 nan 8.280 nan 0.000 0.558 150 A N 2.496 125.371 122.820 0.092 0.000 2.454 150 A HA 0.161 4.481 4.320 -0.000 0.000 0.260 150 A C 0.815 178.403 177.584 0.007 0.000 1.106 150 A CA -0.329 51.722 52.037 0.025 0.000 0.780 150 A CB 0.231 19.229 19.000 -0.003 0.000 1.044 150 A HN 0.575 nan 8.150 nan 0.000 0.498 151 V N 2.366 122.254 119.914 -0.043 0.000 3.379 151 V HA 0.428 4.548 4.120 -0.000 0.000 0.249 151 V C 1.230 177.269 176.094 -0.092 0.000 1.184 151 V CA 1.350 63.609 62.300 -0.067 0.000 1.106 151 V CB 0.026 31.777 31.823 -0.120 0.000 0.826 151 V HN 1.271 nan 8.190 nan 0.000 0.465 152 G N -0.735 107.979 108.800 -0.145 0.000 2.430 152 G HA2 0.518 4.478 3.960 -0.000 0.000 0.300 152 G HA3 0.518 4.478 3.960 -0.000 0.000 0.300 152 G C -2.403 172.480 174.900 -0.029 0.000 1.330 152 G CA -0.556 44.512 45.100 -0.054 0.000 0.813 152 G HN -0.039 nan 8.290 nan 0.000 0.487 153 L N 0.458 121.744 121.223 0.105 0.000 2.349 153 L HA 0.618 4.958 4.340 -0.000 0.000 0.278 153 L C -0.520 176.520 176.870 0.283 0.000 0.996 153 L CA -0.826 54.101 54.840 0.146 0.000 0.825 153 L CB 1.556 43.675 42.059 0.100 0.000 1.243 153 L HN 0.554 nan 8.230 nan 0.000 0.412 154 F N 4.492 124.513 119.950 0.117 0.000 2.506 154 F HA 0.032 4.559 4.527 -0.000 0.000 0.387 154 F C 1.295 177.204 175.800 0.183 0.000 1.053 154 F CA 0.674 58.771 58.000 0.162 0.000 1.083 154 F CB 0.207 39.274 39.000 0.112 0.000 1.010 154 F HN 0.635 nan 8.300 nan 0.000 0.551 155 R N 3.994 124.473 120.500 -0.035 0.000 2.064 155 R HA 0.462 4.802 4.340 -0.000 0.000 0.221 155 R C -0.282 175.798 176.300 -0.366 0.000 1.136 155 R CA 0.993 57.018 56.100 -0.126 0.000 0.980 155 R CB 0.084 30.380 30.300 -0.006 0.000 0.876 155 R HN 0.705 nan 8.270 nan 0.000 0.437 156 A N -0.618 121.905 122.820 -0.495 0.000 2.597 156 A HA 0.628 4.948 4.320 -0.000 0.000 0.292 156 A C -1.727 175.795 177.584 -0.103 0.000 1.057 156 A CA -0.380 51.394 52.037 -0.439 0.000 0.674 156 A CB 0.899 19.757 19.000 -0.237 0.000 1.278 156 A HN 0.311 nan 8.150 nan 0.000 0.416 157 A N 0.114 122.972 122.820 0.062 0.000 2.331 157 A HA 0.611 4.931 4.320 -0.000 0.000 0.283 157 A C -0.388 177.267 177.584 0.118 0.000 1.142 157 A CA -0.306 51.879 52.037 0.246 0.000 0.812 157 A CB 0.447 19.630 19.000 0.305 0.000 1.074 157 A HN 1.503 nan 8.150 nan 0.000 0.497 158 V N 3.562 123.549 119.914 0.122 0.000 2.240 158 V HA 0.201 4.321 4.120 -0.000 0.000 0.265 158 V C 0.506 176.641 176.094 0.069 0.000 1.073 158 V CA -0.564 61.777 62.300 0.069 0.000 0.857 158 V CB -0.534 31.323 31.823 0.057 0.000 1.114 158 V HN 1.092 nan 8.190 nan 0.000 0.469 159 C N 2.665 122.002 119.300 0.060 0.000 2.347 159 C HA 0.896 5.356 4.460 -0.000 0.000 0.366 159 C C 0.390 175.402 174.990 0.037 0.000 1.241 159 C CA -0.186 58.865 59.018 0.056 0.000 2.360 159 C CB 1.301 29.078 27.740 0.062 0.000 2.290 159 C HN 0.657 nan 8.230 nan 0.000 0.587 160 T N 2.424 116.998 114.554 0.034 0.000 3.050 160 T HA 0.540 4.890 4.350 -0.000 0.000 0.310 160 T C -0.024 174.689 174.700 0.022 0.000 0.978 160 T CA -0.532 61.583 62.100 0.024 0.000 1.013 160 T CB 0.696 69.576 68.868 0.020 0.000 1.000 160 T HN 0.888 nan 8.240 nan 0.000 0.447 161 R N 1.641 122.153 120.500 0.020 0.000 3.989 161 R HA -0.251 4.089 4.340 -0.000 0.000 0.377 161 R C 1.102 177.416 176.300 0.023 0.000 1.158 161 R CA 1.069 57.180 56.100 0.018 0.000 1.035 161 R CB -2.049 28.260 30.300 0.014 0.000 1.557 161 R HN 1.319 nan 8.270 nan 0.000 0.551 162 G N -1.250 107.568 108.800 0.030 0.000 2.184 162 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.206 162 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.206 162 G C -0.053 174.874 174.900 0.045 0.000 0.995 162 G CA -0.082 45.041 45.100 0.038 0.000 0.651 162 G HN 0.195 nan 8.290 nan 0.000 0.511 163 V N 1.465 121.403 119.914 0.041 0.000 2.370 163 V HA 0.762 4.882 4.120 -0.000 0.000 0.283 163 V C 0.722 176.849 176.094 0.055 0.000 1.023 163 V CA -0.289 62.036 62.300 0.043 0.000 0.857 163 V CB 1.497 33.335 31.823 0.026 0.000 0.985 163 V HN 1.084 nan 8.190 nan 0.000 0.443 164 A N 4.912 127.777 122.820 0.075 0.000 2.350 164 A HA 0.417 4.737 4.320 -0.000 0.000 0.293 164 A C 0.932 178.559 177.584 0.072 0.000 1.231 164 A CA -0.219 51.873 52.037 0.093 0.000 0.883 164 A CB 0.025 19.104 19.000 0.133 0.000 1.133 164 A HN 0.930 nan 8.150 nan 0.000 0.533 165 K N 1.636 122.074 120.400 0.063 0.000 2.370 165 K HA 0.404 4.724 4.320 -0.000 0.000 0.194 165 K C 0.512 177.144 176.600 0.054 0.000 1.070 165 K CA 0.894 57.209 56.287 0.046 0.000 0.998 165 K CB 0.653 33.173 32.500 0.033 0.000 0.911 165 K HN 0.701 nan 8.250 nan 0.000 0.533 166 A N 0.824 123.689 122.820 0.076 0.000 2.569 166 A HA 0.690 5.010 4.320 -0.000 0.000 0.290 166 A C -1.354 176.320 177.584 0.150 0.000 1.136 166 A CA -0.589 51.504 52.037 0.092 0.000 0.710 166 A CB 1.918 20.961 19.000 0.072 0.000 1.303 166 A HN -0.090 nan 8.150 nan 0.000 0.413 167 V N 0.639 120.668 119.914 0.192 0.000 2.876 167 V HA 0.515 4.635 4.120 -0.000 0.000 0.312 167 V C -1.391 174.890 176.094 0.313 0.000 1.085 167 V CA -0.446 62.051 62.300 0.330 0.000 0.945 167 V CB 2.231 34.260 31.823 0.343 0.000 1.017 167 V HN 0.971 nan 8.190 nan 0.000 0.428 168 D N 2.654 123.237 120.400 0.304 0.000 2.256 168 D HA 0.746 5.386 4.640 -0.000 0.000 0.246 168 D C -0.958 175.484 176.300 0.237 0.000 1.042 168 D CA 0.107 54.179 54.000 0.119 0.000 0.841 168 D CB 1.514 42.321 40.800 0.010 0.000 1.223 168 D HN 0.346 nan 8.370 nan 0.000 0.470 169 F N 0.393 120.387 119.950 0.073 0.000 2.685 169 F HA 0.596 5.123 4.527 -0.000 0.000 0.315 169 F C -1.286 174.525 175.800 0.018 0.000 1.126 169 F CA -1.254 56.788 58.000 0.071 0.000 0.950 169 F CB 0.762 39.838 39.000 0.126 0.000 1.360 169 F HN 0.090 nan 8.300 nan 0.000 0.469 170 I N 3.772 124.513 120.570 0.285 0.000 2.287 170 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 170 I C -2.272 173.972 176.117 0.212 0.000 1.069 170 I CA -2.034 59.339 61.300 0.123 0.000 1.237 170 I CB 0.805 38.828 38.000 0.038 0.000 1.418 170 I HN 0.275 nan 8.210 nan 0.000 0.481 171 P HA -0.060 nan 4.420 nan 0.000 0.267 171 P C 1.243 178.552 177.300 0.014 0.000 1.200 171 P CA -0.047 63.183 63.100 0.216 0.000 0.772 171 P CB 1.096 32.892 31.700 0.159 0.000 0.855 172 V N 0.689 120.588 119.914 -0.025 0.000 2.469 172 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 172 V C 1.927 177.932 176.094 -0.149 0.000 1.064 172 V CA 1.914 64.134 62.300 -0.134 0.000 1.066 172 V CB -1.827 29.936 31.823 -0.100 0.000 0.667 172 V HN 0.352 nan 8.190 nan 0.000 0.461 173 E N 1.564 121.717 120.200 -0.079 0.000 2.130 173 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 173 E C 1.994 178.526 176.600 -0.113 0.000 0.998 173 E CA 1.993 58.348 56.400 -0.075 0.000 0.806 173 E CB -0.686 28.992 29.700 -0.036 0.000 0.738 173 E HN 0.791 nan 8.360 nan 0.000 0.459 174 N N -0.387 118.235 118.700 -0.130 0.000 2.142 174 N HA -0.103 4.637 4.740 -0.000 0.000 0.186 174 N C 1.228 176.582 175.510 -0.259 0.000 1.023 174 N CA 0.739 53.696 53.050 -0.155 0.000 0.852 174 N CB -0.042 38.367 38.487 -0.131 0.000 0.998 174 N HN 0.021 nan 8.380 nan 0.000 0.424 175 L N 1.172 122.144 121.223 -0.419 0.000 2.093 175 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 175 L C 1.924 178.511 176.870 -0.471 0.000 1.085 175 L CA 1.470 55.832 54.840 -0.798 0.000 0.755 175 L CB -0.570 40.730 42.059 -1.266 0.000 0.904 175 L HN 0.214 nan 8.230 nan 0.000 0.435 176 E N -0.816 119.221 120.200 -0.273 0.000 2.150 176 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 176 E C 2.089 178.635 176.600 -0.090 0.000 0.985 176 E CA 1.646 57.968 56.400 -0.129 0.000 0.814 176 E CB -0.083 29.565 29.700 -0.087 0.000 0.752 176 E HN 0.685 nan 8.360 nan 0.000 0.466 177 T N -2.274 112.216 114.554 -0.107 0.000 2.939 177 T HA -0.024 4.326 4.350 -0.000 0.000 0.254 177 T C 2.108 176.768 174.700 -0.067 0.000 1.041 177 T CA 1.057 63.118 62.100 -0.066 0.000 1.142 177 T CB -0.364 68.470 68.868 -0.057 0.000 0.874 177 T HN -0.103 nan 8.240 nan 0.000 0.452 178 T N 1.914 116.397 114.554 -0.118 0.000 2.788 178 T HA 0.109 4.459 4.350 -0.000 0.000 0.268 178 T C 1.016 175.581 174.700 -0.226 0.000 1.044 178 T CA 1.029 63.059 62.100 -0.117 0.000 1.139 178 T CB -0.364 68.426 68.868 -0.130 0.000 0.867 178 T HN 0.506 nan 8.240 nan 0.000 0.454 179 M N 0.000 119.437 119.600 -0.272 0.000 2.572 179 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 179 M CA 0.000 55.128 55.300 -0.287 0.000 0.988 179 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 179 M HN 0.000 nan 8.290 nan 0.000 0.411