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 3l8h_1_A DATA FIRST_RESID 2 DATA SEQUENCE KLIILDRDGV VNQDSDAFVK SPDEWIALPG SLQAIARLTQ ADWTVVLATN DATA SEQUENCE QSGLARGLFD TATLNAIHDK XHRALAQXGG VVDAIFXCPH GPDDGCACRK DATA SEQUENCE PLPGXYRDIA RRYDVDLAGV PAVGDSLRDL QAAAQAGCAP WLVQTGNGRK DATA SEQUENCE TLAQGGLPEG TRVCEDLAAV AEQLLQEA 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.379 176.600 -0.369 0.000 0.988 2 K CA 0.000 55.903 56.287 -0.640 0.000 0.838 2 K CB 0.000 31.685 32.500 -1.359 0.000 1.064 3 L N 3.948 125.071 121.223 -0.166 0.000 2.325 3 L HA 0.646 5.035 4.340 0.082 0.000 0.279 3 L C -0.815 176.197 176.870 0.236 0.000 1.054 3 L CA -0.409 54.419 54.840 -0.021 0.000 0.804 3 L CB 1.177 43.160 42.059 -0.127 0.000 1.200 3 L HN 0.693 nan 8.230 nan 0.000 0.436 4 I N 5.053 125.755 120.570 0.221 0.000 2.582 4 I HA 0.509 4.728 4.170 0.082 0.000 0.292 4 I C -1.325 174.813 176.117 0.036 0.000 1.066 4 I CA -0.566 60.817 61.300 0.140 0.000 1.053 4 I CB 1.627 39.631 38.000 0.006 0.000 1.241 4 I HN 0.577 nan 8.210 nan 0.000 0.421 5 I N 7.734 128.329 120.570 0.041 0.000 2.404 5 I HA 0.423 4.642 4.170 0.082 0.000 0.293 5 I C -0.916 175.231 176.117 0.049 0.000 0.992 5 I CA -0.629 60.690 61.300 0.031 0.000 1.149 5 I CB 1.637 39.672 38.000 0.059 0.000 1.315 5 I HN 0.363 nan 8.210 nan 0.000 0.446 6 L N 4.626 125.868 121.223 0.031 0.000 2.365 6 L HA 0.475 4.864 4.340 0.082 0.000 0.273 6 L C -0.427 176.487 176.870 0.074 0.000 1.000 6 L CA -0.818 54.049 54.840 0.044 0.000 0.819 6 L CB 2.002 44.071 42.059 0.017 0.000 1.284 6 L HN 0.499 nan 8.230 nan 0.000 0.418 7 D N 0.958 121.419 120.400 0.102 0.000 2.360 7 D HA 0.133 4.822 4.640 0.082 0.000 0.242 7 D C 0.702 177.065 176.300 0.105 0.000 1.184 7 D CA 0.112 54.181 54.000 0.115 0.000 0.930 7 D CB 1.391 42.265 40.800 0.123 0.000 1.161 7 D HN 0.441 nan 8.370 nan 0.000 0.447 8 R N 0.443 121.021 120.500 0.130 0.000 2.015 8 R HA 0.060 4.449 4.340 0.082 0.000 0.212 8 R C -0.312 176.068 176.300 0.133 0.000 1.304 8 R CA -0.117 56.080 56.100 0.163 0.000 1.040 8 R CB -0.082 30.358 30.300 0.234 0.000 0.915 8 R HN 0.504 nan 8.270 nan 0.000 0.465 9 D N -0.102 120.378 120.400 0.134 0.000 2.450 9 D HA 0.164 4.853 4.640 0.082 0.000 0.247 9 D C 0.668 176.989 176.300 0.035 0.000 1.162 9 D CA 1.592 55.637 54.000 0.074 0.000 0.879 9 D CB 0.998 41.852 40.800 0.089 0.000 1.163 9 D HN 0.677 nan 8.370 nan 0.000 0.472 10 G N 0.858 109.651 108.800 -0.011 0.000 2.199 10 G HA2 -0.283 3.726 3.960 0.082 0.000 0.254 10 G HA3 -0.283 3.726 3.960 0.082 0.000 0.254 10 G C 0.825 175.719 174.900 -0.010 0.000 0.982 10 G CA 0.373 45.464 45.100 -0.015 0.000 0.632 10 G HN 0.461 nan 8.290 nan 0.000 0.529 11 V N -0.829 119.084 119.914 -0.001 0.000 3.161 11 V HA 0.170 4.339 4.120 0.082 0.000 0.221 11 V C 2.407 178.492 176.094 -0.015 0.000 1.296 11 V CA 1.262 63.564 62.300 0.002 0.000 1.306 11 V CB 0.208 32.049 31.823 0.029 0.000 1.171 11 V HN 0.179 nan 8.190 nan 0.000 0.513 12 V N 2.061 121.980 119.914 0.008 0.000 2.379 12 V HA 0.100 4.269 4.120 0.082 0.000 0.243 12 V C 0.754 176.774 176.094 -0.123 0.000 1.035 12 V CA 1.452 63.760 62.300 0.014 0.000 1.035 12 V CB -0.544 31.367 31.823 0.147 0.000 0.673 12 V HN 0.784 nan 8.190 nan 0.000 0.457 13 N N -0.229 118.350 118.700 -0.202 0.000 2.381 13 N HA 0.239 5.028 4.740 0.082 0.000 0.294 13 N C -0.815 174.511 175.510 -0.307 0.000 1.216 13 N CA -0.746 51.999 53.050 -0.508 0.000 0.803 13 N CB 1.592 39.413 38.487 -1.110 0.000 1.372 13 N HN 0.252 nan 8.380 nan 0.000 0.500 14 Q N 0.575 120.179 119.800 -0.326 0.000 2.300 14 Q HA 0.022 4.411 4.340 0.082 0.000 0.280 14 Q C -0.074 175.845 176.000 -0.135 0.000 1.033 14 Q CA 0.027 55.717 55.803 -0.189 0.000 0.903 14 Q CB 0.581 29.216 28.738 -0.172 0.000 1.195 14 Q HN 0.576 nan 8.270 nan 0.000 0.386 15 D N 0.822 121.172 120.400 -0.084 0.000 2.368 15 D HA 0.052 4.741 4.640 0.082 0.000 0.240 15 D C -0.594 175.671 176.300 -0.060 0.000 1.169 15 D CA -0.140 53.826 54.000 -0.056 0.000 0.906 15 D CB 1.325 42.098 40.800 -0.045 0.000 1.187 15 D HN 0.287 nan 8.370 nan 0.000 0.435 16 S N -0.146 115.520 115.700 -0.057 0.000 2.557 16 S HA 0.203 4.723 4.470 0.082 0.000 0.291 16 S C 0.119 174.651 174.600 -0.114 0.000 1.116 16 S CA -0.747 57.418 58.200 -0.058 0.000 0.992 16 S CB 1.509 64.702 63.200 -0.013 0.000 1.028 16 S HN 0.305 nan 8.310 nan 0.000 0.484 17 D N 3.369 123.709 120.400 -0.100 0.000 2.221 17 D HA 0.003 4.693 4.640 0.082 0.000 0.204 17 D C 1.535 177.732 176.300 -0.171 0.000 0.982 17 D CA 1.456 55.374 54.000 -0.136 0.000 0.857 17 D CB -0.027 40.728 40.800 -0.074 0.000 0.934 17 D HN 0.598 nan 8.370 nan 0.000 0.475 18 A N -0.673 122.107 122.820 -0.066 0.000 2.379 18 A HA 0.323 4.692 4.320 0.082 0.000 0.236 18 A C -0.199 177.542 177.584 0.262 0.000 1.272 18 A CA -0.332 51.746 52.037 0.068 0.000 0.886 18 A CB -0.632 18.425 19.000 0.095 0.000 0.962 18 A HN 0.106 nan 8.150 nan 0.000 0.504 19 F N -3.615 116.380 119.950 0.075 0.000 2.177 19 F HA -0.185 4.388 4.527 0.076 0.000 0.339 19 F C 0.119 175.976 175.800 0.096 0.000 1.260 19 F CA 0.138 58.205 58.000 0.113 0.000 0.998 19 F CB -0.539 38.566 39.000 0.174 0.000 4.007 19 F HN -0.126 nan 8.300 nan 0.000 0.261 20 V N 3.224 123.311 119.914 0.289 0.000 2.353 20 V HA 0.207 4.376 4.120 0.082 0.000 0.264 20 V C 0.603 176.693 176.094 -0.007 0.000 1.049 20 V CA -0.146 62.234 62.300 0.132 0.000 0.896 20 V CB 1.247 33.143 31.823 0.122 0.000 1.025 20 V HN 0.692 nan 8.190 nan 0.000 0.475 21 K N 2.660 123.050 120.400 -0.017 0.000 2.402 21 K HA 0.283 4.652 4.320 0.082 0.000 0.204 21 K C 0.319 176.801 176.600 -0.198 0.000 1.056 21 K CA 0.101 56.329 56.287 -0.098 0.000 1.069 21 K CB 0.924 33.541 32.500 0.194 0.000 0.888 21 K HN 0.741 nan 8.250 nan 0.000 0.546 22 S N -1.478 114.128 115.700 -0.157 0.000 2.595 22 S HA 0.273 4.792 4.470 0.082 0.000 0.270 22 S C -2.768 171.796 174.600 -0.059 0.000 1.145 22 S CA -1.146 56.986 58.200 -0.113 0.000 0.825 22 S CB 1.731 64.911 63.200 -0.034 0.000 1.107 22 S HN -0.302 nan 8.310 nan 0.000 0.461 23 P HA -0.078 nan 4.420 nan 0.000 0.216 23 P C 0.631 177.984 177.300 0.088 0.000 1.153 23 P CA 1.483 64.583 63.100 -0.000 0.000 0.858 23 P CB -0.116 31.563 31.700 -0.035 0.000 0.789 24 D N -0.653 119.778 120.400 0.052 0.000 2.218 24 D HA -0.141 4.548 4.640 0.082 0.000 0.204 24 D C 1.553 177.894 176.300 0.069 0.000 0.976 24 D CA 0.996 55.032 54.000 0.060 0.000 0.853 24 D CB -0.431 40.389 40.800 0.034 0.000 0.939 24 D HN 0.374 nan 8.370 nan 0.000 0.481 25 E N -1.148 119.093 120.200 0.069 0.000 2.502 25 E HA -0.031 4.368 4.350 0.082 0.000 0.194 25 E C 0.060 176.712 176.600 0.086 0.000 1.062 25 E CA -0.313 56.122 56.400 0.059 0.000 0.867 25 E CB 0.168 29.896 29.700 0.048 0.000 0.888 25 E HN 0.276 nan 8.360 nan 0.000 0.510 26 W N 2.136 123.409 121.300 -0.044 0.000 2.342 26 W HA 0.254 4.942 4.660 0.047 0.000 0.310 26 W C -0.969 175.539 176.519 -0.018 0.000 1.128 26 W CA -0.441 56.883 57.345 -0.035 0.000 1.322 26 W CB 0.506 29.935 29.460 -0.051 0.000 1.251 26 W HN -0.186 nan 8.180 nan 0.000 0.439 27 I N 6.720 126.984 120.570 -0.510 0.000 2.439 27 I HA 0.298 4.517 4.170 0.082 0.000 0.285 27 I C 0.540 176.214 176.117 -0.739 0.000 1.021 27 I CA -1.116 59.925 61.300 -0.431 0.000 1.091 27 I CB 0.517 38.389 38.000 -0.214 0.000 1.242 27 I HN 0.554 nan 8.210 nan 0.000 0.439 28 A N 7.314 129.697 122.820 -0.729 0.000 2.540 28 A HA 0.338 4.708 4.320 0.082 0.000 0.239 28 A C 0.221 177.619 177.584 -0.309 0.000 1.061 28 A CA -0.044 51.650 52.037 -0.571 0.000 0.758 28 A CB 0.186 19.047 19.000 -0.233 0.000 0.991 28 A HN 0.723 nan 8.150 nan 0.000 0.502 29 L N 3.152 124.224 121.223 -0.250 0.000 2.439 29 L HA 0.231 4.621 4.340 0.082 0.000 0.269 29 L C -1.871 174.938 176.870 -0.102 0.000 1.179 29 L CA -1.639 53.110 54.840 -0.151 0.000 0.828 29 L CB 0.508 42.493 42.059 -0.122 0.000 1.106 29 L HN 0.467 nan 8.230 nan 0.000 0.467 30 P HA 0.041 nan 4.420 nan 0.000 0.263 30 P C 0.668 177.939 177.300 -0.048 0.000 1.195 30 P CA 0.800 63.867 63.100 -0.054 0.000 0.762 30 P CB 0.716 32.389 31.700 -0.045 0.000 0.799 31 G N 2.508 111.284 108.800 -0.040 0.000 2.225 31 G HA2 -0.322 3.687 3.960 0.082 0.000 0.254 31 G HA3 -0.322 3.687 3.960 0.082 0.000 0.254 31 G C 1.509 176.383 174.900 -0.043 0.000 0.988 31 G CA 0.573 45.650 45.100 -0.039 0.000 0.625 31 G HN 0.458 nan 8.290 nan 0.000 0.527 32 S N 0.171 115.844 115.700 -0.045 0.000 2.371 32 S HA 0.136 4.655 4.470 0.082 0.000 0.224 32 S C 2.367 176.955 174.600 -0.020 0.000 1.029 32 S CA 1.304 59.480 58.200 -0.040 0.000 0.978 32 S CB -0.204 62.971 63.200 -0.043 0.000 0.833 32 S HN 0.465 nan 8.310 nan 0.000 0.466 33 L N 0.992 122.217 121.223 0.004 0.000 2.056 33 L HA -0.143 4.246 4.340 0.082 0.000 0.207 33 L C 2.584 179.450 176.870 -0.006 0.000 1.078 33 L CA 1.135 55.991 54.840 0.026 0.000 0.749 33 L CB -0.691 41.407 42.059 0.065 0.000 0.901 33 L HN 0.275 nan 8.230 nan 0.000 0.433 34 Q N 0.246 120.036 119.800 -0.017 0.000 2.135 34 Q HA -0.157 4.232 4.340 0.082 0.000 0.204 34 Q C 2.402 178.373 176.000 -0.049 0.000 0.981 34 Q CA 1.835 57.621 55.803 -0.028 0.000 0.856 34 Q CB -0.507 28.215 28.738 -0.027 0.000 0.902 34 Q HN 0.506 nan 8.270 nan 0.000 0.425 35 A N 0.460 123.242 122.820 -0.063 0.000 1.877 35 A HA -0.182 4.187 4.320 0.082 0.000 0.216 35 A C 2.095 179.609 177.584 -0.118 0.000 1.186 35 A CA 1.397 53.373 52.037 -0.101 0.000 0.620 35 A CB -0.718 18.213 19.000 -0.114 0.000 0.822 35 A HN 0.367 nan 8.150 nan 0.000 0.443 36 I N -0.297 120.222 120.570 -0.085 0.000 2.226 36 I HA -0.272 3.947 4.170 0.082 0.000 0.245 36 I C 2.960 179.041 176.117 -0.060 0.000 1.100 36 I CA 0.964 62.218 61.300 -0.077 0.000 1.374 36 I CB -0.350 37.629 38.000 -0.036 0.000 1.057 36 I HN 0.366 nan 8.210 nan 0.000 0.413 37 A N 1.027 123.819 122.820 -0.045 0.000 1.902 37 A HA -0.218 4.151 4.320 0.082 0.000 0.217 37 A C 2.397 179.961 177.584 -0.032 0.000 1.181 37 A CA 1.540 53.558 52.037 -0.033 0.000 0.623 37 A CB -0.579 18.405 19.000 -0.027 0.000 0.818 37 A HN 0.317 nan 8.150 nan 0.000 0.443 38 R N -0.572 119.897 120.500 -0.053 0.000 2.091 38 R HA -0.087 4.302 4.340 0.082 0.000 0.238 38 R C 2.072 178.341 176.300 -0.053 0.000 1.136 38 R CA 1.595 57.663 56.100 -0.053 0.000 0.959 38 R CB -0.565 29.688 30.300 -0.080 0.000 0.856 38 R HN 0.518 nan 8.270 nan 0.000 0.437 39 L N -0.197 120.954 121.223 -0.120 0.000 2.056 39 L HA -0.143 4.246 4.340 0.082 0.000 0.207 39 L C 2.386 179.313 176.870 0.095 0.000 1.078 39 L CA 1.286 56.034 54.840 -0.154 0.000 0.749 39 L CB -0.666 41.159 42.059 -0.391 0.000 0.901 39 L HN 0.226 nan 8.230 nan 0.000 0.433 40 T N -0.969 113.614 114.554 0.049 0.000 2.684 40 T HA -0.207 4.192 4.350 0.082 0.000 0.267 40 T C 1.880 176.627 174.700 0.078 0.000 1.036 40 T CA 1.172 63.316 62.100 0.072 0.000 1.148 40 T CB -0.139 68.744 68.868 0.025 0.000 0.863 40 T HN 0.275 nan 8.240 nan 0.000 0.436 41 Q N 0.565 120.397 119.800 0.054 0.000 2.291 41 Q HA 0.156 4.545 4.340 0.082 0.000 0.205 41 Q C 2.058 178.104 176.000 0.076 0.000 0.970 41 Q CA 0.765 56.598 55.803 0.049 0.000 0.876 41 Q CB -0.372 28.382 28.738 0.026 0.000 0.935 41 Q HN 0.558 nan 8.270 nan 0.000 0.455 42 A N 0.682 123.584 122.820 0.136 0.000 2.337 42 A HA 0.065 4.434 4.320 0.082 0.000 0.227 42 A C -0.342 177.358 177.584 0.194 0.000 1.259 42 A CA 0.056 52.208 52.037 0.192 0.000 0.870 42 A CB 0.238 19.409 19.000 0.285 0.000 0.927 42 A HN 0.215 nan 8.150 nan 0.000 0.497 43 D N -2.494 117.989 120.400 0.138 0.000 3.017 43 D HA -0.142 4.547 4.640 0.082 0.000 0.220 43 D C -0.820 175.479 176.300 -0.002 0.000 1.141 43 D CA 0.978 55.003 54.000 0.041 0.000 0.848 43 D CB -1.761 39.019 40.800 -0.034 0.000 1.102 43 D HN 0.676 nan 8.370 nan 0.000 0.427 44 W N 0.706 121.980 121.300 -0.044 0.000 2.313 44 W HA 0.388 5.101 4.660 0.088 0.000 0.328 44 W C 0.919 177.398 176.519 -0.066 0.000 1.197 44 W CA -0.062 57.246 57.345 -0.061 0.000 1.235 44 W CB 0.903 30.321 29.460 -0.070 0.000 1.158 44 W HN -0.305 nan 8.180 nan 0.000 0.578 45 T N 2.958 117.585 114.554 0.121 0.000 2.733 45 T HA 0.381 4.780 4.350 0.082 0.000 0.294 45 T C -0.490 174.239 174.700 0.048 0.000 0.956 45 T CA -0.515 61.601 62.100 0.026 0.000 0.987 45 T CB 0.380 69.167 68.868 -0.136 0.000 0.920 45 T HN 0.072 nan 8.240 nan 0.000 0.470 46 V N 5.025 124.971 119.914 0.054 0.000 2.370 46 V HA 0.492 4.661 4.120 0.082 0.000 0.283 46 V C -0.041 176.077 176.094 0.039 0.000 1.023 46 V CA -0.610 61.713 62.300 0.038 0.000 0.857 46 V CB 1.472 33.307 31.823 0.021 0.000 0.985 46 V HN 0.651 nan 8.190 nan 0.000 0.443 47 V N 6.141 126.074 119.914 0.032 0.000 2.735 47 V HA 0.517 4.686 4.120 0.082 0.000 0.310 47 V C -0.197 175.934 176.094 0.062 0.000 1.061 47 V CA -0.656 61.695 62.300 0.086 0.000 0.913 47 V CB 2.160 34.041 31.823 0.096 0.000 1.005 47 V HN 0.631 nan 8.190 nan 0.000 0.428 48 L N 3.221 124.500 121.223 0.093 0.000 2.343 48 L HA 0.857 5.246 4.340 0.082 0.000 0.275 48 L C 0.189 177.103 176.870 0.073 0.000 1.056 48 L CA -0.518 54.359 54.840 0.062 0.000 0.804 48 L CB 1.618 43.698 42.059 0.036 0.000 1.203 48 L HN 0.757 nan 8.230 nan 0.000 0.440 49 A N 1.396 124.224 122.820 0.014 0.000 2.410 49 A HA 0.600 4.969 4.320 0.082 0.000 0.289 49 A C -0.530 177.095 177.584 0.068 0.000 1.200 49 A CA -0.380 51.639 52.037 -0.030 0.000 0.751 49 A CB 1.513 20.287 19.000 -0.377 0.000 1.161 49 A HN 0.585 nan 8.150 nan 0.000 0.459 50 T N 1.822 116.446 114.554 0.116 0.000 2.881 50 T HA 0.452 4.851 4.350 0.082 0.000 0.290 50 T C -0.893 173.907 174.700 0.166 0.000 1.000 50 T CA -0.632 61.559 62.100 0.152 0.000 0.978 50 T CB 0.496 69.469 68.868 0.174 0.000 0.997 50 T HN 0.503 nan 8.240 nan 0.000 0.443 51 N N 4.137 122.941 118.700 0.173 0.000 2.442 51 N HA 0.252 5.042 4.740 0.082 0.000 0.265 51 N C -0.300 175.330 175.510 0.199 0.000 1.138 51 N CA -0.069 53.087 53.050 0.176 0.000 0.956 51 N CB 0.892 39.481 38.487 0.171 0.000 1.067 51 N HN 0.518 nan 8.380 nan 0.000 0.474 52 Q N 0.755 120.664 119.800 0.182 0.000 2.831 52 Q HA 0.108 4.497 4.340 0.082 0.000 0.366 52 Q C 0.557 176.626 176.000 0.114 0.000 0.899 52 Q CA -0.126 55.805 55.803 0.214 0.000 0.987 52 Q CB 0.345 29.225 28.738 0.237 0.000 1.382 52 Q HN 0.685 nan 8.270 nan 0.000 0.403 53 S N -1.636 114.139 115.700 0.126 0.000 2.507 53 S HA -0.088 4.431 4.470 0.082 0.000 0.235 53 S C 1.747 176.223 174.600 -0.207 0.000 0.988 53 S CA 1.040 59.248 58.200 0.014 0.000 0.944 53 S CB -0.057 63.210 63.200 0.112 0.000 0.762 53 S HN 0.540 nan 8.310 nan 0.000 0.526 54 G N 2.013 110.652 108.800 -0.268 0.000 2.485 54 G HA2 -0.117 3.892 3.960 0.082 0.000 0.221 54 G HA3 -0.117 3.892 3.960 0.082 0.000 0.221 54 G C 1.327 175.653 174.900 -0.958 0.000 1.115 54 G CA 1.028 45.718 45.100 -0.684 0.000 0.751 54 G HN 0.552 nan 8.290 nan 0.000 0.567 55 L N 0.473 121.263 121.223 -0.721 0.000 2.005 55 L HA -0.012 4.377 4.340 0.082 0.000 0.207 55 L C 3.399 180.054 176.870 -0.359 0.000 1.072 55 L CA 1.102 55.606 54.840 -0.560 0.000 0.744 55 L CB -0.492 41.385 42.059 -0.302 0.000 0.895 55 L HN 0.271 nan 8.230 nan 0.000 0.433 56 A N 0.174 122.839 122.820 -0.257 0.000 1.978 56 A HA -0.189 4.180 4.320 0.082 0.000 0.220 56 A C 2.278 179.756 177.584 -0.177 0.000 1.170 56 A CA 1.468 53.408 52.037 -0.163 0.000 0.636 56 A CB -0.489 18.464 19.000 -0.078 0.000 0.810 56 A HN 0.375 nan 8.150 nan 0.000 0.448 57 R N -1.370 118.976 120.500 -0.258 0.000 2.313 57 R HA 0.206 4.595 4.340 0.082 0.000 0.199 57 R C 1.233 177.384 176.300 -0.248 0.000 0.958 57 R CA 0.484 56.435 56.100 -0.249 0.000 1.047 57 R CB -0.146 29.944 30.300 -0.351 0.000 0.955 57 R HN 0.657 nan 8.270 nan 0.000 0.481 58 G N 1.196 109.824 108.800 -0.287 0.000 2.160 58 G HA2 -0.266 3.743 3.960 0.082 0.000 0.251 58 G HA3 -0.266 3.743 3.960 0.082 0.000 0.251 58 G C 0.597 175.353 174.900 -0.241 0.000 1.008 58 G CA 0.100 45.057 45.100 -0.237 0.000 0.724 58 G HN 0.291 nan 8.290 nan 0.000 0.514 59 L N -1.640 119.362 121.223 -0.368 0.000 2.240 59 L HA 0.362 4.751 4.340 0.082 0.000 0.211 59 L C 1.258 178.114 176.870 -0.025 0.000 1.106 59 L CA 1.208 55.922 54.840 -0.209 0.000 0.793 59 L CB -0.300 41.619 42.059 -0.232 0.000 0.927 59 L HN 0.587 nan 8.230 nan 0.000 0.446 60 F N -2.311 117.591 119.950 -0.080 0.000 2.741 60 F HA 0.504 5.077 4.527 0.078 0.000 0.311 60 F C -1.419 174.344 175.800 -0.062 0.000 1.149 60 F CA -1.825 56.140 58.000 -0.058 0.000 0.930 60 F CB 0.593 39.564 39.000 -0.049 0.000 1.312 60 F HN -0.162 nan 8.300 nan 0.000 0.450 61 D N -1.269 119.250 120.400 0.198 0.000 2.494 61 D HA 0.365 5.054 4.640 0.082 0.000 0.259 61 D C 0.976 177.371 176.300 0.157 0.000 1.109 61 D CA 0.006 54.055 54.000 0.082 0.000 1.040 61 D CB 0.850 41.669 40.800 0.033 0.000 1.175 61 D HN 0.754 nan 8.370 nan 0.000 0.584 62 T N -3.091 111.503 114.554 0.067 0.000 2.833 62 T HA -0.083 4.316 4.350 0.082 0.000 0.269 62 T C 1.957 176.676 174.700 0.032 0.000 1.054 62 T CA 1.201 63.337 62.100 0.059 0.000 1.135 62 T CB -0.785 68.093 68.868 0.016 0.000 0.869 62 T HN 0.518 nan 8.240 nan 0.000 0.466 63 A N 1.874 124.705 122.820 0.019 0.000 1.883 63 A HA -0.110 4.259 4.320 0.082 0.000 0.217 63 A C 2.639 180.208 177.584 -0.025 0.000 1.186 63 A CA 2.329 54.362 52.037 -0.006 0.000 0.624 63 A CB -1.571 17.425 19.000 -0.005 0.000 0.822 63 A HN 0.551 nan 8.150 nan 0.000 0.444 64 T N -0.190 114.363 114.554 -0.001 0.000 2.777 64 T HA -0.093 4.306 4.350 0.082 0.000 0.266 64 T C 1.827 176.423 174.700 -0.173 0.000 1.040 64 T CA 1.380 63.445 62.100 -0.059 0.000 1.141 64 T CB -0.332 68.531 68.868 -0.008 0.000 0.868 64 T HN 0.295 nan 8.240 nan 0.000 0.444 65 L N 2.124 123.270 121.223 -0.128 0.000 2.046 65 L HA -0.050 4.339 4.340 0.082 0.000 0.208 65 L C 1.898 178.577 176.870 -0.318 0.000 1.077 65 L CA 1.679 56.354 54.840 -0.275 0.000 0.747 65 L CB -0.818 41.233 42.059 -0.015 0.000 0.896 65 L HN 0.102 nan 8.230 nan 0.000 0.432 66 N N 0.032 118.650 118.700 -0.137 0.000 2.223 66 N HA -0.113 4.676 4.740 0.082 0.000 0.185 66 N C 1.811 177.242 175.510 -0.131 0.000 1.016 66 N CA 1.412 54.408 53.050 -0.090 0.000 0.863 66 N CB -0.436 38.024 38.487 -0.045 0.000 0.983 66 N HN 0.527 nan 8.380 nan 0.000 0.429 67 A N 0.954 123.684 122.820 -0.151 0.000 1.930 67 A HA -0.016 4.353 4.320 0.082 0.000 0.217 67 A C 2.301 179.753 177.584 -0.219 0.000 1.175 67 A CA 0.704 52.652 52.037 -0.148 0.000 0.627 67 A CB -0.558 18.373 19.000 -0.116 0.000 0.815 67 A HN 0.192 nan 8.150 nan 0.000 0.443 68 I N -0.969 119.405 120.570 -0.325 0.000 2.163 68 I HA -0.315 3.904 4.170 0.082 0.000 0.243 68 I C 2.346 178.132 176.117 -0.552 0.000 1.085 68 I CA 1.808 62.830 61.300 -0.465 0.000 1.347 68 I CB -0.557 37.108 38.000 -0.558 0.000 1.044 68 I HN 0.471 nan 8.210 nan 0.000 0.408 69 H N -0.741 118.120 119.070 -0.349 0.000 2.462 69 H HA -0.171 4.436 4.556 0.086 0.000 0.292 69 H C 1.825 177.002 175.328 -0.250 0.000 1.049 69 H CA 1.067 56.922 56.048 -0.321 0.000 1.334 69 H CB 0.025 29.676 29.762 -0.184 0.000 1.404 69 H HN 0.347 nan 8.280 nan 0.000 0.544 70 D N 1.027 121.364 120.400 -0.106 0.000 2.117 70 D HA -0.115 4.574 4.640 0.082 0.000 0.197 70 D C 1.265 177.507 176.300 -0.095 0.000 0.987 70 D CA 0.764 54.712 54.000 -0.086 0.000 0.829 70 D CB 0.136 40.881 40.800 -0.092 0.000 0.961 70 D HN 0.162 nan 8.370 nan 0.000 0.460 74 R N 1.376 121.916 120.500 0.066 0.000 2.073 74 R HA 0.091 4.481 4.340 0.082 0.000 0.234 74 R C 2.227 178.520 176.300 -0.011 0.000 1.134 74 R CA 1.928 58.049 56.100 0.034 0.000 0.952 74 R CB -0.480 29.843 30.300 0.039 0.000 0.850 74 R HN 0.376 nan 8.270 nan 0.000 0.433 75 A N 0.547 123.370 122.820 0.004 0.000 1.908 75 A HA -0.151 4.218 4.320 0.082 0.000 0.218 75 A C 2.206 179.794 177.584 0.008 0.000 1.181 75 A CA 1.498 53.557 52.037 0.035 0.000 0.627 75 A CB -0.677 18.392 19.000 0.116 0.000 0.818 75 A HN 0.367 nan 8.150 nan 0.000 0.445 76 L N -0.901 120.307 121.223 -0.026 0.000 2.046 76 L HA -0.196 4.193 4.340 0.082 0.000 0.208 76 L C 3.129 179.940 176.870 -0.098 0.000 1.077 76 L CA 1.031 55.836 54.840 -0.058 0.000 0.747 76 L CB -0.520 41.483 42.059 -0.093 0.000 0.896 76 L HN 0.452 nan 8.230 nan 0.000 0.432 77 A N -0.660 122.064 122.820 -0.161 0.000 1.908 77 A HA -0.177 4.192 4.320 0.082 0.000 0.218 77 A C 1.445 178.991 177.584 -0.064 0.000 1.181 77 A CA 1.026 52.975 52.037 -0.146 0.000 0.627 77 A CB -0.474 18.434 19.000 -0.154 0.000 0.818 77 A HN 0.442 nan 8.150 nan 0.000 0.445 81 G N -0.346 108.426 108.800 -0.047 0.000 2.432 81 G HA2 0.683 4.692 3.960 0.082 0.000 0.331 81 G HA3 0.683 4.692 3.960 0.082 0.000 0.331 81 G C -1.177 173.676 174.900 -0.080 0.000 1.170 81 G CA -0.829 44.243 45.100 -0.047 0.000 0.943 81 G HN 0.681 nan 8.290 nan 0.000 0.483 82 V N 0.962 120.845 119.914 -0.050 0.000 2.733 82 V HA 0.333 4.502 4.120 0.082 0.000 0.306 82 V C -0.380 175.711 176.094 -0.004 0.000 1.084 82 V CA -0.747 61.521 62.300 -0.054 0.000 0.905 82 V CB 1.926 33.742 31.823 -0.011 0.000 1.010 82 V HN 0.576 nan 8.190 nan 0.000 0.424 83 V N 3.144 123.063 119.914 0.009 0.000 2.385 83 V HA 0.181 4.350 4.120 0.082 0.000 0.269 83 V C 0.994 177.136 176.094 0.079 0.000 1.043 83 V CA 0.144 62.470 62.300 0.042 0.000 0.906 83 V CB 1.345 33.186 31.823 0.030 0.000 0.995 83 V HN 1.049 nan 8.190 nan 0.000 0.467 84 D N 3.773 124.231 120.400 0.097 0.000 2.183 84 D HA 0.170 4.859 4.640 0.082 0.000 0.203 84 D C 0.571 176.959 176.300 0.147 0.000 0.969 84 D CA 1.362 55.443 54.000 0.135 0.000 0.842 84 D CB 0.373 41.278 40.800 0.175 0.000 0.957 84 D HN 0.752 nan 8.370 nan 0.000 0.484 85 A N -0.837 122.074 122.820 0.151 0.000 2.608 85 A HA 0.582 4.952 4.320 0.082 0.000 0.292 85 A C -1.575 176.059 177.584 0.084 0.000 1.066 85 A CA -0.691 51.410 52.037 0.106 0.000 0.676 85 A CB 0.935 20.067 19.000 0.220 0.000 1.277 85 A HN 0.067 nan 8.150 nan 0.000 0.413 86 I N 1.605 122.135 120.570 -0.066 0.000 2.411 86 I HA 0.424 4.643 4.170 0.082 0.000 0.284 86 I C -0.892 175.145 176.117 -0.133 0.000 1.012 86 I CA -0.127 61.132 61.300 -0.069 0.000 1.119 86 I CB 1.141 38.998 38.000 -0.238 0.000 1.261 86 I HN 0.612 nan 8.210 nan 0.000 0.448 90 P HA 0.180 nan 4.420 nan 0.000 0.262 90 P C 0.005 177.126 177.300 -0.298 0.000 1.304 90 P CA 0.455 63.401 63.100 -0.257 0.000 0.859 90 P CB -0.059 31.441 31.700 -0.333 0.000 1.310 91 H N -0.416 118.668 119.070 0.024 0.000 2.488 91 H HA 0.550 5.154 4.556 0.080 0.000 0.347 91 H C 1.285 176.624 175.328 0.018 0.000 1.174 91 H CA -0.241 55.814 56.048 0.013 0.000 1.307 91 H CB 0.681 30.459 29.762 0.026 0.000 1.517 91 H HN -0.045 nan 8.280 nan 0.000 0.554 92 G N 0.418 109.305 108.800 0.144 0.000 2.557 92 G HA2 0.154 4.163 3.960 0.082 0.000 0.292 92 G HA3 0.154 4.163 3.960 0.082 0.000 0.292 92 G C -1.577 173.383 174.900 0.100 0.000 1.237 92 G CA -1.416 43.740 45.100 0.094 0.000 0.978 92 G HN 0.446 nan 8.290 nan 0.000 0.498 93 P HA -0.027 nan 4.420 nan 0.000 0.218 93 P C 0.601 177.933 177.300 0.053 0.000 1.148 93 P CA 1.149 64.294 63.100 0.075 0.000 0.822 93 P CB 0.336 32.080 31.700 0.073 0.000 0.784 94 D N -1.643 118.783 120.400 0.044 0.000 2.501 94 D HA 0.035 4.724 4.640 0.082 0.000 0.226 94 D C 0.288 176.597 176.300 0.016 0.000 1.198 94 D CA 0.109 54.126 54.000 0.027 0.000 0.830 94 D CB 0.039 40.853 40.800 0.024 0.000 1.014 94 D HN 0.081 nan 8.370 nan 0.000 0.496 95 D N 0.170 120.581 120.400 0.020 0.000 2.340 95 D HA 0.067 4.756 4.640 0.082 0.000 0.220 95 D C 1.655 177.915 176.300 -0.066 0.000 1.039 95 D CA 0.228 54.227 54.000 -0.001 0.000 0.866 95 D CB 0.317 41.148 40.800 0.053 0.000 0.913 95 D HN 0.282 nan 8.370 nan 0.000 0.523 96 G N 1.214 109.980 108.800 -0.056 0.000 2.179 96 G HA2 -0.320 3.689 3.960 0.082 0.000 0.257 96 G HA3 -0.320 3.689 3.960 0.082 0.000 0.257 96 G C 0.819 175.646 174.900 -0.121 0.000 1.010 96 G CA 0.578 45.638 45.100 -0.067 0.000 0.736 96 G HN 0.508 nan 8.290 nan 0.000 0.513 97 C N -2.004 117.175 119.300 -0.202 0.000 2.480 97 C HA 0.883 5.392 4.460 0.082 0.000 0.344 97 C C 2.053 176.985 174.990 -0.097 0.000 1.380 97 C CA 0.241 59.092 59.018 -0.278 0.000 2.386 97 C CB 1.279 28.627 27.740 -0.654 0.000 2.210 97 C HN 1.429 nan 8.230 nan 0.000 0.640 98 A N -0.610 122.180 122.820 -0.051 0.000 2.195 98 A HA 0.131 4.500 4.320 0.082 0.000 0.210 98 A C 1.688 179.312 177.584 0.066 0.000 1.165 98 A CA 1.060 53.107 52.037 0.017 0.000 0.806 98 A CB -0.790 18.228 19.000 0.031 0.000 0.847 98 A HN 1.272 nan 8.150 nan 0.000 0.482 99 C N -1.905 117.451 119.300 0.094 0.000 2.912 99 C HA 0.419 4.928 4.460 0.082 0.000 0.274 99 C C 1.077 176.170 174.990 0.171 0.000 1.248 99 C CA -0.700 58.411 59.018 0.155 0.000 1.694 99 C CB -1.499 26.360 27.740 0.199 0.000 2.024 99 C HN 0.484 nan 8.230 nan 0.000 0.605 100 R N 2.971 123.562 120.500 0.150 0.000 2.351 100 R HA 0.210 4.599 4.340 0.082 0.000 0.318 100 R C -0.217 176.162 176.300 0.132 0.000 1.055 100 R CA 0.061 56.251 56.100 0.150 0.000 0.968 100 R CB 0.392 30.772 30.300 0.133 0.000 0.974 100 R HN 0.498 nan 8.270 nan 0.000 0.439 101 K N 6.125 126.617 120.400 0.154 0.000 2.485 101 K HA 0.006 4.375 4.320 0.082 0.000 0.277 101 K C -1.646 175.012 176.600 0.095 0.000 0.990 101 K CA -1.028 55.341 56.287 0.137 0.000 0.994 101 K CB 0.596 33.195 32.500 0.165 0.000 0.906 101 K HN 0.523 nan 8.250 nan 0.000 0.488 102 P HA -0.008 nan 4.420 nan 0.000 0.249 102 P C -0.103 177.221 177.300 0.040 0.000 1.229 102 P CA 0.319 63.446 63.100 0.044 0.000 0.788 102 P CB 0.284 31.998 31.700 0.022 0.000 1.072 103 L N 2.267 123.527 121.223 0.062 0.000 2.483 103 L HA 0.094 4.483 4.340 0.082 0.000 0.276 103 L C -0.829 176.097 176.870 0.094 0.000 1.213 103 L CA -1.337 53.540 54.840 0.062 0.000 0.843 103 L CB 0.003 42.100 42.059 0.064 0.000 1.107 103 L HN -0.122 nan 8.230 nan 0.000 0.487 104 P HA 0.056 nan 4.420 nan 0.000 0.257 104 P C 0.717 178.135 177.300 0.196 0.000 1.281 104 P CA 0.020 63.192 63.100 0.120 0.000 0.826 104 P CB 0.222 31.951 31.700 0.047 0.000 1.237 108 R N 1.124 121.693 120.500 0.115 0.000 2.096 108 R HA -0.137 4.253 4.340 0.082 0.000 0.235 108 R C 0.810 177.120 176.300 0.017 0.000 1.127 108 R CA 1.920 58.058 56.100 0.062 0.000 0.968 108 R CB -0.215 30.128 30.300 0.072 0.000 0.861 108 R HN 0.313 nan 8.270 nan 0.000 0.440 109 D N 0.697 121.095 120.400 -0.003 0.000 2.144 109 D HA -0.119 4.570 4.640 0.082 0.000 0.199 109 D C 1.905 178.132 176.300 -0.122 0.000 0.984 109 D CA 1.051 55.066 54.000 0.025 0.000 0.834 109 D CB -0.132 40.774 40.800 0.177 0.000 0.955 109 D HN 0.217 nan 8.370 nan 0.000 0.465 110 I N 1.146 121.449 120.570 -0.445 0.000 2.226 110 I HA -0.249 3.970 4.170 0.082 0.000 0.245 110 I C 2.475 178.575 176.117 -0.029 0.000 1.100 110 I CA 1.000 62.003 61.300 -0.495 0.000 1.374 110 I CB -0.168 37.467 38.000 -0.609 0.000 1.057 110 I HN -0.079 nan 8.210 nan 0.000 0.413 111 A N 0.599 123.411 122.820 -0.012 0.000 1.908 111 A HA -0.261 4.108 4.320 0.082 0.000 0.218 111 A C 2.431 180.056 177.584 0.068 0.000 1.181 111 A CA 1.851 53.922 52.037 0.057 0.000 0.627 111 A CB -0.653 18.375 19.000 0.047 0.000 0.818 111 A HN 0.343 nan 8.150 nan 0.000 0.445 112 R N -0.847 119.678 120.500 0.041 0.000 2.081 112 R HA -0.178 4.211 4.340 0.082 0.000 0.235 112 R C 2.404 178.716 176.300 0.019 0.000 1.131 112 R CA 1.702 57.825 56.100 0.037 0.000 0.960 112 R CB -0.217 30.107 30.300 0.041 0.000 0.856 112 R HN 0.410 nan 8.270 nan 0.000 0.436 113 R N -0.222 120.281 120.500 0.006 0.000 2.091 113 R HA -0.176 4.213 4.340 0.082 0.000 0.238 113 R C 1.127 177.254 176.300 -0.288 0.000 1.136 113 R CA 1.943 57.964 56.100 -0.132 0.000 0.959 113 R CB -0.568 29.663 30.300 -0.117 0.000 0.856 113 R HN 0.395 nan 8.270 nan 0.000 0.437 114 Y N -0.325 119.998 120.300 0.039 0.000 2.458 114 Y HA 0.222 4.820 4.550 0.080 0.000 0.256 114 Y C 0.021 175.930 175.900 0.014 0.000 1.159 114 Y CA 0.107 58.222 58.100 0.026 0.000 1.261 114 Y CB 0.316 38.785 38.460 0.016 0.000 1.119 114 Y HN 0.124 nan 8.280 nan 0.000 0.524 115 D N 1.120 121.585 120.400 0.109 0.000 2.737 115 D HA -0.145 4.544 4.640 0.082 0.000 0.238 115 D C -0.880 175.466 176.300 0.077 0.000 1.157 115 D CA 0.884 54.927 54.000 0.072 0.000 0.694 115 D CB -0.914 39.915 40.800 0.048 0.000 1.021 115 D HN 0.188 nan 8.370 nan 0.000 0.420 116 V N -1.958 118.007 119.914 0.085 0.000 3.040 116 V HA 0.714 4.883 4.120 0.082 0.000 0.312 116 V C 0.067 176.188 176.094 0.046 0.000 1.115 116 V CA -1.125 61.211 62.300 0.059 0.000 0.998 116 V CB 2.141 33.998 31.823 0.056 0.000 1.042 116 V HN 0.060 nan 8.190 nan 0.000 0.433 117 D N 1.128 121.547 120.400 0.032 0.000 2.304 117 D HA 0.360 5.049 4.640 0.082 0.000 0.250 117 D C 0.699 177.019 176.300 0.033 0.000 1.107 117 D CA -0.157 53.861 54.000 0.030 0.000 0.885 117 D CB 1.636 42.449 40.800 0.022 0.000 1.192 117 D HN 0.649 nan 8.370 nan 0.000 0.436 118 L N 2.196 123.444 121.223 0.041 0.000 2.591 118 L HA 0.214 4.603 4.340 0.082 0.000 0.228 118 L C 1.021 177.922 176.870 0.052 0.000 1.133 118 L CA -0.261 54.611 54.840 0.052 0.000 0.880 118 L CB -0.302 41.800 42.059 0.070 0.000 1.033 118 L HN 0.375 nan 8.230 nan 0.000 0.450 119 A N 0.423 123.266 122.820 0.040 0.000 2.566 119 A HA 0.334 4.704 4.320 0.082 0.000 0.245 119 A C 1.496 179.111 177.584 0.051 0.000 1.056 119 A CA 0.811 52.872 52.037 0.039 0.000 0.757 119 A CB -0.347 18.669 19.000 0.027 0.000 0.979 119 A HN 0.611 nan 8.150 nan 0.000 0.508 120 G N 1.357 110.198 108.800 0.069 0.000 2.184 120 G HA2 -0.198 3.811 3.960 0.082 0.000 0.264 120 G HA3 -0.198 3.811 3.960 0.082 0.000 0.264 120 G C 0.284 175.266 174.900 0.137 0.000 0.975 120 G CA 0.192 45.350 45.100 0.098 0.000 0.642 120 G HN 1.434 nan 8.290 nan 0.000 0.536 121 V N 3.396 123.384 119.914 0.123 0.000 2.470 121 V HA 0.361 4.530 4.120 0.082 0.000 0.276 121 V C -1.290 174.923 176.094 0.198 0.000 1.040 121 V CA -1.026 61.363 62.300 0.149 0.000 1.008 121 V CB 1.166 33.053 31.823 0.108 0.000 0.990 121 V HN 0.217 nan 8.190 nan 0.000 0.477 122 P HA 0.348 nan 4.420 nan 0.000 0.276 122 P C -0.846 176.547 177.300 0.154 0.000 1.230 122 P CA -0.171 63.059 63.100 0.216 0.000 0.776 122 P CB 1.046 32.714 31.700 -0.054 0.000 0.888 123 A N 3.670 126.631 122.820 0.234 0.000 2.332 123 A HA 0.523 4.892 4.320 0.082 0.000 0.300 123 A C -0.697 177.012 177.584 0.208 0.000 1.153 123 A CA -0.643 51.520 52.037 0.211 0.000 0.764 123 A CB 0.906 20.055 19.000 0.249 0.000 1.174 123 A HN 0.299 nan 8.150 nan 0.000 0.467 124 V N 2.245 122.238 119.914 0.132 0.000 2.394 124 V HA 0.798 4.967 4.120 0.082 0.000 0.282 124 V C 0.775 176.943 176.094 0.123 0.000 1.031 124 V CA 0.293 62.666 62.300 0.122 0.000 0.881 124 V CB 1.284 33.110 31.823 0.005 0.000 0.982 124 V HN 1.174 nan 8.190 nan 0.000 0.451 125 G N 2.401 111.277 108.800 0.126 0.000 2.694 125 G HA2 0.579 4.588 3.960 0.082 0.000 0.290 125 G HA3 0.579 4.588 3.960 0.082 0.000 0.290 125 G C -0.301 174.646 174.900 0.079 0.000 1.386 125 G CA -0.121 45.042 45.100 0.104 0.000 0.872 125 G HN 0.614 nan 8.290 nan 0.000 0.475 126 D N -1.487 118.951 120.400 0.064 0.000 2.441 126 D HA 0.154 4.844 4.640 0.082 0.000 0.210 126 D C 0.432 176.753 176.300 0.036 0.000 1.102 126 D CA 0.052 54.078 54.000 0.044 0.000 0.840 126 D CB 0.768 41.586 40.800 0.030 0.000 0.990 126 D HN 0.148 nan 8.370 nan 0.000 0.505 127 S N 0.375 116.101 115.700 0.045 0.000 2.566 127 S HA 0.285 4.804 4.470 0.082 0.000 0.298 127 S C 0.674 175.294 174.600 0.033 0.000 1.083 127 S CA -0.686 57.535 58.200 0.036 0.000 0.978 127 S CB 2.470 65.696 63.200 0.043 0.000 1.073 127 S HN 0.038 nan 8.310 nan 0.000 0.491 128 L N 3.237 124.473 121.223 0.022 0.000 2.081 128 L HA -0.135 4.254 4.340 0.082 0.000 0.212 128 L C 2.495 179.375 176.870 0.016 0.000 1.080 128 L CA 1.894 56.742 54.840 0.014 0.000 0.754 128 L CB -0.588 41.475 42.059 0.008 0.000 0.893 128 L HN 0.824 nan 8.230 nan 0.000 0.433 129 R N -1.343 119.174 120.500 0.028 0.000 2.152 129 R HA -0.140 4.249 4.340 0.082 0.000 0.232 129 R C 1.571 177.893 176.300 0.036 0.000 1.117 129 R CA 1.528 57.648 56.100 0.033 0.000 0.981 129 R CB -0.998 29.334 30.300 0.052 0.000 0.870 129 R HN 0.356 nan 8.270 nan 0.000 0.451 130 D N 1.559 121.992 120.400 0.054 0.000 2.097 130 D HA -0.095 4.594 4.640 0.082 0.000 0.197 130 D C 2.177 178.476 176.300 -0.002 0.000 0.984 130 D CA 1.230 55.274 54.000 0.074 0.000 0.826 130 D CB -0.129 40.735 40.800 0.105 0.000 0.973 130 D HN 0.281 nan 8.370 nan 0.000 0.460 131 L N 0.538 121.760 121.223 -0.001 0.000 2.093 131 L HA -0.159 4.231 4.340 0.082 0.000 0.208 131 L C 2.558 179.384 176.870 -0.073 0.000 1.085 131 L CA 1.019 55.844 54.840 -0.026 0.000 0.755 131 L CB -0.468 41.586 42.059 -0.009 0.000 0.904 131 L HN -0.022 nan 8.230 nan 0.000 0.435 132 Q N 0.086 119.850 119.800 -0.060 0.000 2.046 132 Q HA -0.146 4.243 4.340 0.082 0.000 0.200 132 Q C 2.528 178.456 176.000 -0.120 0.000 0.975 132 Q CA 1.501 57.264 55.803 -0.068 0.000 0.836 132 Q CB -0.271 28.447 28.738 -0.034 0.000 0.896 132 Q HN 0.542 nan 8.270 nan 0.000 0.428 133 A N 1.309 124.038 122.820 -0.152 0.000 1.883 133 A HA -0.195 4.174 4.320 0.082 0.000 0.217 133 A C 2.311 179.557 177.584 -0.563 0.000 1.186 133 A CA 1.838 53.720 52.037 -0.257 0.000 0.624 133 A CB -0.930 17.974 19.000 -0.160 0.000 0.822 133 A HN 0.410 nan 8.150 nan 0.000 0.444 134 A N -0.345 122.044 122.820 -0.719 0.000 1.873 134 A HA 0.186 4.555 4.320 0.082 0.000 0.215 134 A C 2.522 179.925 177.584 -0.303 0.000 1.186 134 A CA 2.135 53.727 52.037 -0.742 0.000 0.616 134 A CB -1.044 17.723 19.000 -0.387 0.000 0.823 134 A HN 1.092 nan 8.150 nan 0.000 0.442 135 A N -0.817 121.891 122.820 -0.186 0.000 1.902 135 A HA -0.201 4.168 4.320 0.082 0.000 0.217 135 A C 2.170 179.704 177.584 -0.082 0.000 1.181 135 A CA 1.881 53.859 52.037 -0.097 0.000 0.623 135 A CB -0.575 18.383 19.000 -0.070 0.000 0.818 135 A HN 0.640 nan 8.150 nan 0.000 0.443 136 Q N -0.509 119.232 119.800 -0.099 0.000 2.170 136 Q HA -0.073 4.316 4.340 0.082 0.000 0.203 136 Q C 1.897 177.869 176.000 -0.047 0.000 0.976 136 Q CA 1.665 57.431 55.803 -0.062 0.000 0.858 136 Q CB -0.337 28.367 28.738 -0.056 0.000 0.907 136 Q HN 0.599 nan 8.270 nan 0.000 0.433 137 A N -1.031 121.744 122.820 -0.075 0.000 2.169 137 A HA 0.298 4.668 4.320 0.082 0.000 0.212 137 A C 1.549 179.136 177.584 0.005 0.000 1.153 137 A CA 0.935 52.962 52.037 -0.016 0.000 0.756 137 A CB -0.173 18.836 19.000 0.015 0.000 0.813 137 A HN 0.641 nan 8.150 nan 0.000 0.471 138 G N -2.435 106.357 108.800 -0.014 0.000 2.192 138 G HA2 -0.197 3.812 3.960 0.082 0.000 0.193 138 G HA3 -0.197 3.812 3.960 0.082 0.000 0.193 138 G C 0.283 175.195 174.900 0.021 0.000 0.999 138 G CA -0.137 44.968 45.100 0.007 0.000 0.659 138 G HN 0.543 nan 8.290 nan 0.000 0.503 139 C N 1.116 120.427 119.300 0.018 0.000 2.633 139 C HA 0.712 5.221 4.460 0.082 0.000 0.345 139 C C 1.380 176.406 174.990 0.060 0.000 1.384 139 C CA 0.430 59.483 59.018 0.058 0.000 2.418 139 C CB 0.820 28.605 27.740 0.075 0.000 2.425 139 C HN 1.217 nan 8.230 nan 0.000 0.705 140 A N 2.404 125.297 122.820 0.121 0.000 2.280 140 A HA 0.599 4.969 4.320 0.082 0.000 0.320 140 A C -2.593 175.104 177.584 0.189 0.000 1.366 140 A CA -1.040 51.072 52.037 0.125 0.000 0.938 140 A CB -0.199 18.913 19.000 0.188 0.000 1.157 140 A HN 0.689 nan 8.150 nan 0.000 0.536 141 P HA 0.321 nan 4.420 nan 0.000 0.279 141 P C -1.179 176.173 177.300 0.086 0.000 1.239 141 P CA -0.013 63.150 63.100 0.105 0.000 0.789 141 P CB 0.512 32.217 31.700 0.008 0.000 0.933 142 W N 2.972 124.273 121.300 0.001 0.000 2.739 142 W HA 0.514 5.224 4.660 0.082 0.000 0.331 142 W C -0.962 175.555 176.519 -0.003 0.000 1.049 142 W CA -0.472 56.870 57.345 -0.004 0.000 1.234 142 W CB 1.308 30.762 29.460 -0.009 0.000 1.404 142 W HN 0.137 nan 8.180 nan 0.000 0.477 143 L N 5.588 126.918 121.223 0.178 0.000 2.305 143 L HA 0.734 5.123 4.340 0.082 0.000 0.284 143 L C -0.271 176.668 176.870 0.114 0.000 1.013 143 L CA -0.931 53.976 54.840 0.110 0.000 0.819 143 L CB 0.700 42.785 42.059 0.044 0.000 1.227 143 L HN 0.292 nan 8.230 nan 0.000 0.417 144 V N 2.888 122.857 119.914 0.092 0.000 2.997 144 V HA 0.504 4.673 4.120 0.082 0.000 0.311 144 V C 0.497 176.613 176.094 0.037 0.000 1.066 144 V CA -0.437 61.902 62.300 0.065 0.000 1.039 144 V CB 1.402 33.251 31.823 0.044 0.000 1.081 144 V HN 0.846 nan 8.190 nan 0.000 0.467 145 Q N 0.430 120.245 119.800 0.024 0.000 2.319 145 Q HA 0.155 4.545 4.340 0.082 0.000 0.209 145 Q C 1.063 177.064 176.000 0.000 0.000 0.884 145 Q CA 0.610 56.420 55.803 0.011 0.000 0.938 145 Q CB 0.256 28.999 28.738 0.009 0.000 1.098 145 Q HN 1.081 nan 8.270 nan 0.000 0.517 146 T N -2.288 112.264 114.554 -0.003 0.000 2.748 146 T HA 0.453 4.852 4.350 0.082 0.000 0.304 146 T C 1.140 175.833 174.700 -0.013 0.000 1.041 146 T CA 0.167 62.257 62.100 -0.015 0.000 1.033 146 T CB 1.044 69.897 68.868 -0.025 0.000 0.995 146 T HN 0.399 nan 8.240 nan 0.000 0.536 147 G N 1.794 110.580 108.800 -0.023 0.000 2.611 147 G HA2 -0.335 3.674 3.960 0.082 0.000 0.301 147 G HA3 -0.335 3.674 3.960 0.082 0.000 0.301 147 G C 0.635 175.526 174.900 -0.015 0.000 1.233 147 G CA 0.323 45.411 45.100 -0.021 0.000 0.993 147 G HN 0.830 nan 8.290 nan 0.000 0.553 148 N N 2.431 121.127 118.700 -0.007 0.000 2.449 148 N HA 0.096 4.885 4.740 0.082 0.000 0.191 148 N C 2.019 177.530 175.510 0.001 0.000 1.161 148 N CA 1.375 54.422 53.050 -0.004 0.000 0.863 148 N CB -0.225 38.262 38.487 0.000 0.000 0.980 148 N HN 0.753 nan 8.380 nan 0.000 0.458 149 G N 0.893 109.696 108.800 0.004 0.000 2.408 149 G HA2 -0.265 3.744 3.960 0.082 0.000 0.217 149 G HA3 -0.265 3.744 3.960 0.082 0.000 0.217 149 G C 1.802 176.705 174.900 0.004 0.000 1.150 149 G CA 0.410 45.515 45.100 0.010 0.000 0.776 149 G HN 0.245 nan 8.290 nan 0.000 0.542 150 R N 0.780 121.280 120.500 -0.001 0.000 2.075 150 R HA 0.044 4.433 4.340 0.082 0.000 0.232 150 R C 2.356 178.654 176.300 -0.004 0.000 1.126 150 R CA 1.829 57.928 56.100 -0.003 0.000 0.963 150 R CB -0.432 29.864 30.300 -0.006 0.000 0.858 150 R HN 0.363 nan 8.270 nan 0.000 0.435 151 K N -0.954 119.443 120.400 -0.004 0.000 2.026 151 K HA -0.096 4.273 4.320 0.082 0.000 0.208 151 K C 1.676 178.274 176.600 -0.003 0.000 1.048 151 K CA 1.962 58.247 56.287 -0.005 0.000 0.929 151 K CB -0.172 32.325 32.500 -0.006 0.000 0.713 151 K HN 0.199 nan 8.250 nan 0.000 0.439 152 T N 1.873 116.427 114.554 0.000 0.000 2.684 152 T HA -0.182 4.217 4.350 0.082 0.000 0.267 152 T C 1.675 176.374 174.700 -0.002 0.000 1.036 152 T CA 1.444 63.545 62.100 0.002 0.000 1.148 152 T CB -0.244 68.628 68.868 0.008 0.000 0.863 152 T HN 0.162 nan 8.240 nan 0.000 0.436 153 L N 1.294 122.516 121.223 -0.003 0.000 2.046 153 L HA 0.079 4.468 4.340 0.082 0.000 0.208 153 L C 2.613 179.478 176.870 -0.009 0.000 1.077 153 L CA 1.896 56.732 54.840 -0.007 0.000 0.747 153 L CB -0.971 41.085 42.059 -0.006 0.000 0.896 153 L HN 0.229 nan 8.230 nan 0.000 0.432 154 A N -1.294 121.522 122.820 -0.007 0.000 1.972 154 A HA -0.234 4.135 4.320 0.082 0.000 0.219 154 A C 2.173 179.753 177.584 -0.007 0.000 1.169 154 A CA 1.740 53.772 52.037 -0.007 0.000 0.635 154 A CB -0.517 18.479 19.000 -0.007 0.000 0.810 154 A HN 0.669 nan 8.150 nan 0.000 0.446 155 Q N -1.117 118.679 119.800 -0.006 0.000 2.378 155 Q HA 0.290 4.679 4.340 0.082 0.000 0.205 155 Q C 1.258 177.253 176.000 -0.008 0.000 0.954 155 Q CA 0.234 56.034 55.803 -0.006 0.000 0.901 155 Q CB -0.161 28.575 28.738 -0.004 0.000 0.981 155 Q HN 0.807 nan 8.270 nan 0.000 0.483 156 G N 0.001 108.795 108.800 -0.010 0.000 2.645 156 G HA2 -0.223 3.786 3.960 0.082 0.000 0.246 156 G HA3 -0.223 3.786 3.960 0.082 0.000 0.246 156 G C 0.555 175.448 174.900 -0.013 0.000 1.322 156 G CA -0.235 44.857 45.100 -0.013 0.000 0.898 156 G HN 0.828 nan 8.290 nan 0.000 0.573 157 G N -2.017 106.774 108.800 -0.015 0.000 2.143 157 G HA2 -0.062 3.947 3.960 0.082 0.000 0.248 157 G HA3 -0.062 3.947 3.960 0.082 0.000 0.248 157 G C 0.518 175.407 174.900 -0.018 0.000 0.991 157 G CA 0.936 46.027 45.100 -0.015 0.000 0.689 157 G HN 1.464 nan 8.290 nan 0.000 0.522 158 L N 0.270 121.479 121.223 -0.022 0.000 2.452 158 L HA 0.356 4.745 4.340 0.082 0.000 0.267 158 L C -1.330 175.521 176.870 -0.033 0.000 1.188 158 L CA -1.926 52.898 54.840 -0.027 0.000 0.821 158 L CB -0.050 41.989 42.059 -0.033 0.000 1.102 158 L HN -0.087 nan 8.230 nan 0.000 0.470 159 P HA -0.027 nan 4.420 nan 0.000 0.265 159 P C -0.627 176.644 177.300 -0.049 0.000 1.187 159 P CA -0.076 63.000 63.100 -0.041 0.000 0.766 159 P CB 0.288 31.961 31.700 -0.045 0.000 0.820 160 E N 1.660 121.834 120.200 -0.044 0.000 2.465 160 E HA 0.169 4.568 4.350 0.082 0.000 0.260 160 E C 1.542 178.104 176.600 -0.065 0.000 0.980 160 E CA 1.235 57.605 56.400 -0.049 0.000 0.927 160 E CB -0.187 29.490 29.700 -0.039 0.000 0.934 160 E HN 0.794 nan 8.360 nan 0.000 0.459 161 G N 3.149 111.901 108.800 -0.080 0.000 2.176 161 G HA2 -0.294 3.715 3.960 0.082 0.000 0.253 161 G HA3 -0.294 3.715 3.960 0.082 0.000 0.253 161 G C 0.514 175.315 174.900 -0.165 0.000 0.979 161 G CA 0.417 45.451 45.100 -0.110 0.000 0.641 161 G HN 0.513 nan 8.290 nan 0.000 0.530 162 T N 1.931 116.397 114.554 -0.146 0.000 2.905 162 T HA 0.325 4.724 4.350 0.082 0.000 0.299 162 T C 0.935 175.471 174.700 -0.272 0.000 1.024 162 T CA 0.365 62.354 62.100 -0.185 0.000 1.151 162 T CB 0.453 69.257 68.868 -0.107 0.000 0.987 162 T HN 0.440 nan 8.240 nan 0.000 0.535 163 R N 2.004 122.217 120.500 -0.479 0.000 2.428 163 R HA 0.558 4.947 4.340 0.082 0.000 0.294 163 R C -0.796 175.329 176.300 -0.291 0.000 1.000 163 R CA -0.742 55.009 56.100 -0.581 0.000 0.960 163 R CB 1.210 30.706 30.300 -1.341 0.000 1.076 163 R HN 0.340 nan 8.270 nan 0.000 0.475 164 V N 2.729 122.553 119.914 -0.151 0.000 2.417 164 V HA 0.383 4.552 4.120 0.082 0.000 0.291 164 V C -0.169 175.956 176.094 0.053 0.000 1.024 164 V CA -0.602 61.687 62.300 -0.018 0.000 0.861 164 V CB 1.615 33.422 31.823 -0.028 0.000 0.985 164 V HN 0.876 nan 8.190 nan 0.000 0.436 165 C N 2.668 122.037 119.300 0.114 0.000 2.889 165 C HA 0.444 4.953 4.460 0.082 0.000 0.307 165 C C 1.542 176.573 174.990 0.069 0.000 1.251 165 C CA -0.595 58.495 59.018 0.120 0.000 1.593 165 C CB 2.417 30.275 27.740 0.198 0.000 2.104 165 C HN 0.936 nan 8.230 nan 0.000 0.476 166 E N 1.138 121.365 120.200 0.045 0.000 2.106 166 E HA -0.041 4.358 4.350 0.082 0.000 0.192 166 E C 0.152 176.761 176.600 0.015 0.000 0.984 166 E CA 1.537 57.950 56.400 0.022 0.000 0.806 166 E CB 0.061 29.767 29.700 0.011 0.000 0.750 166 E HN 0.909 nan 8.360 nan 0.000 0.458 167 D N -2.376 118.032 120.400 0.013 0.000 2.713 167 D HA -0.016 4.673 4.640 0.082 0.000 0.306 167 D C 0.539 176.827 176.300 -0.020 0.000 1.299 167 D CA -0.683 53.314 54.000 -0.005 0.000 0.823 167 D CB 0.265 41.052 40.800 -0.021 0.000 1.353 167 D HN -0.106 nan 8.370 nan 0.000 0.447 168 L N 0.785 121.983 121.223 -0.041 0.000 2.083 168 L HA 0.143 4.532 4.340 0.082 0.000 0.209 168 L C 2.202 179.010 176.870 -0.103 0.000 1.083 168 L CA 2.645 57.438 54.840 -0.077 0.000 0.752 168 L CB -1.098 40.917 42.059 -0.073 0.000 0.899 168 L HN 0.648 nan 8.230 nan 0.000 0.433 169 A N -0.352 122.422 122.820 -0.076 0.000 1.908 169 A HA -0.179 4.190 4.320 0.082 0.000 0.218 169 A C 2.461 179.998 177.584 -0.078 0.000 1.181 169 A CA 1.987 53.977 52.037 -0.078 0.000 0.627 169 A CB -1.179 17.788 19.000 -0.055 0.000 0.818 169 A HN 0.581 nan 8.150 nan 0.000 0.445 170 A N -0.701 122.089 122.820 -0.050 0.000 1.930 170 A HA 0.057 4.426 4.320 0.082 0.000 0.217 170 A C 2.223 179.780 177.584 -0.044 0.000 1.175 170 A CA 1.635 53.657 52.037 -0.025 0.000 0.627 170 A CB -0.862 18.146 19.000 0.014 0.000 0.815 170 A HN 0.380 nan 8.150 nan 0.000 0.443 171 V N 0.009 119.866 119.914 -0.096 0.000 2.255 171 V HA -0.290 3.879 4.120 0.082 0.000 0.247 171 V C 3.082 178.934 176.094 -0.404 0.000 1.051 171 V CA 2.082 64.215 62.300 -0.279 0.000 1.018 171 V CB -1.348 30.248 31.823 -0.379 0.000 0.641 171 V HN 0.613 nan 8.190 nan 0.000 0.445 172 A N 0.046 122.663 122.820 -0.337 0.000 1.908 172 A HA -0.293 4.076 4.320 0.082 0.000 0.218 172 A C 2.200 179.642 177.584 -0.238 0.000 1.181 172 A CA 2.220 54.045 52.037 -0.354 0.000 0.627 172 A CB -0.595 18.233 19.000 -0.286 0.000 0.818 172 A HN 0.600 nan 8.150 nan 0.000 0.445 173 E N -0.394 119.718 120.200 -0.147 0.000 2.085 173 E HA -0.254 4.145 4.350 0.082 0.000 0.194 173 E C 2.094 178.664 176.600 -0.051 0.000 0.994 173 E CA 1.957 58.310 56.400 -0.079 0.000 0.801 173 E CB -0.307 29.367 29.700 -0.043 0.000 0.743 173 E HN 0.569 nan 8.360 nan 0.000 0.453 174 Q N -0.079 119.694 119.800 -0.045 0.000 2.079 174 Q HA 0.008 4.398 4.340 0.082 0.000 0.200 174 Q C 2.197 178.210 176.000 0.022 0.000 0.974 174 Q CA 1.517 57.347 55.803 0.044 0.000 0.840 174 Q CB -0.269 28.586 28.738 0.196 0.000 0.898 174 Q HN 0.429 nan 8.270 nan 0.000 0.430 175 L N -0.485 120.658 121.223 -0.133 0.000 2.046 175 L HA -0.188 4.201 4.340 0.082 0.000 0.208 175 L C 2.121 178.998 176.870 0.011 0.000 1.077 175 L CA 0.992 55.770 54.840 -0.105 0.000 0.747 175 L CB -0.385 41.437 42.059 -0.395 0.000 0.896 175 L HN 0.266 nan 8.230 nan 0.000 0.432 176 L N -1.280 119.920 121.223 -0.038 0.000 2.240 176 L HA -0.126 4.263 4.340 0.082 0.000 0.211 176 L C 2.581 179.477 176.870 0.043 0.000 1.106 176 L CA 0.676 55.531 54.840 0.026 0.000 0.793 176 L CB -0.366 41.684 42.059 -0.016 0.000 0.927 176 L HN 0.294 nan 8.230 nan 0.000 0.446 177 Q N 0.215 120.035 119.800 0.032 0.000 2.079 177 Q HA -0.197 4.192 4.340 0.082 0.000 0.200 177 Q C 1.517 177.553 176.000 0.059 0.000 0.974 177 Q CA 1.386 57.214 55.803 0.042 0.000 0.840 177 Q CB 0.076 28.838 28.738 0.041 0.000 0.898 177 Q HN 0.542 nan 8.270 nan 0.000 0.430 178 E N 0.064 120.312 120.200 0.080 0.000 2.479 178 E HA 0.150 4.549 4.350 0.082 0.000 0.193 178 E C 0.199 176.859 176.600 0.100 0.000 1.049 178 E CA -0.255 56.201 56.400 0.094 0.000 0.870 178 E CB 0.391 30.167 29.700 0.126 0.000 0.944 178 E HN 0.223 nan 8.360 nan 0.000 0.492 179 A N 0.000 122.883 122.820 0.105 0.000 2.254 179 A HA 0.000 4.369 4.320 0.082 0.000 0.244 179 A CA 0.000 52.104 52.037 0.112 0.000 0.836 179 A CB 0.000 19.076 19.000 0.127 0.000 0.831 179 A HN 0.000 nan 8.150 nan 0.000 0.486