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 2q8b_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LLRPGASVKL ScIVSGFKIK DTSMHWVKQR PEQGLEWIGR DATA SEQUENCE IDPANDNSEY DPKFQGKATI TADTSSNTAY LQLSSLTSED TAVYYcTLSH DATA SEQUENCE FWGQGTTLTV SSAKTTPPSV YPLAPGCXXX XXSSVTLGcL VKGYFPESVT DATA SEQUENCE VTWNXXXXXX SVHTFPALLQ SGLYTMSSSV TVPSSTWPSQ TVTcSVAHPA DATA SEQUENCE SSTTVDKKLE 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.600 176.600 -0.001 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 1 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 2 V N 3.221 123.117 119.914 -0.029 0.000 2.439 2 V HA 0.419 4.532 4.120 -0.012 0.000 0.282 2 V C -0.236 175.814 176.094 -0.074 0.000 1.039 2 V CA -0.266 62.008 62.300 -0.043 0.000 0.913 2 V CB 1.391 33.140 31.823 -0.123 0.000 0.983 2 V HN 0.579 nan 8.190 nan 0.000 0.460 3 Q N 3.877 123.648 119.800 -0.048 0.000 2.359 3 Q HA 0.651 4.984 4.340 -0.012 0.000 0.274 3 Q C -1.504 174.470 176.000 -0.044 0.000 1.074 3 Q CA -0.695 55.079 55.803 -0.049 0.000 0.810 3 Q CB 3.137 31.858 28.738 -0.028 0.000 1.342 3 Q HN 0.592 nan 8.270 nan 0.000 0.427 4 L N 2.235 123.430 121.223 -0.046 0.000 2.313 4 L HA 0.445 4.777 4.340 -0.012 0.000 0.283 4 L C -0.827 176.029 176.870 -0.023 0.000 1.013 4 L CA -0.260 54.557 54.840 -0.039 0.000 0.816 4 L CB 1.543 43.580 42.059 -0.036 0.000 1.236 4 L HN 0.511 nan 8.230 nan 0.000 0.419 5 Q N 3.837 123.622 119.800 -0.025 0.000 2.290 5 Q HA 0.387 4.720 4.340 -0.012 0.000 0.269 5 Q C -1.308 174.688 176.000 -0.007 0.000 1.016 5 Q CA -0.566 55.231 55.803 -0.010 0.000 0.754 5 Q CB 2.806 31.540 28.738 -0.006 0.000 1.247 5 Q HN 0.515 nan 8.270 nan 0.000 0.451 6 Q N 0.913 120.720 119.800 0.011 0.000 2.222 6 Q HA 0.399 4.732 4.340 -0.012 0.000 0.252 6 Q C -0.057 175.973 176.000 0.050 0.000 0.926 6 Q CA -0.532 55.295 55.803 0.041 0.000 0.899 6 Q CB 1.659 30.430 28.738 0.054 0.000 1.250 6 Q HN 0.721 nan 8.270 nan 0.000 0.441 7 S N 0.320 116.065 115.700 0.074 0.000 2.587 7 S HA 0.277 4.740 4.470 -0.012 0.000 0.260 7 S C 0.563 175.188 174.600 0.042 0.000 1.353 7 S CA -0.524 57.709 58.200 0.056 0.000 0.995 7 S CB 0.425 63.666 63.200 0.067 0.000 0.912 7 S HN 0.703 nan 8.310 nan 0.000 0.568 8 G N -0.294 108.521 108.800 0.025 0.000 2.606 8 G HA2 0.496 4.449 3.960 -0.012 0.000 0.252 8 G HA3 0.496 4.449 3.960 -0.012 0.000 0.252 8 G C 0.221 175.126 174.900 0.008 0.000 1.206 8 G CA -0.491 44.615 45.100 0.011 0.000 0.861 8 G HN 1.265 nan 8.290 nan 0.000 0.561 9 A N 0.732 123.550 122.820 -0.004 0.000 2.567 9 A HA 0.377 4.690 4.320 -0.012 0.000 0.240 9 A C 0.386 177.965 177.584 -0.009 0.000 1.053 9 A CA 0.330 52.363 52.037 -0.008 0.000 0.755 9 A CB 0.130 19.113 19.000 -0.030 0.000 0.978 9 A HN 0.547 nan 8.150 nan 0.000 0.507 10 E N 1.328 121.528 120.200 -0.000 0.000 2.176 10 E HA 0.401 4.743 4.350 -0.012 0.000 0.267 10 E C -1.383 175.223 176.600 0.010 0.000 0.893 10 E CA -0.706 55.694 56.400 -0.000 0.000 0.761 10 E CB 1.977 31.671 29.700 -0.009 0.000 1.133 10 E HN 0.512 nan 8.360 nan 0.000 0.409 11 L N 4.521 125.754 121.223 0.016 0.000 2.287 11 L HA 0.482 4.815 4.340 -0.012 0.000 0.287 11 L C -1.528 175.379 176.870 0.063 0.000 1.022 11 L CA -0.249 54.618 54.840 0.046 0.000 0.814 11 L CB 0.547 42.638 42.059 0.054 0.000 1.217 11 L HN 0.463 nan 8.230 nan 0.000 0.420 12 L N 4.354 125.622 121.223 0.075 0.000 2.376 12 L HA 0.847 5.180 4.340 -0.012 0.000 0.258 12 L C 0.282 177.198 176.870 0.076 0.000 1.013 12 L CA -0.717 54.160 54.840 0.060 0.000 0.822 12 L CB 1.771 43.847 42.059 0.028 0.000 1.388 12 L HN 0.636 nan 8.230 nan 0.000 0.413 13 R N 1.180 121.714 120.500 0.056 0.000 2.531 13 R HA 0.664 4.997 4.340 -0.012 0.000 0.273 13 R C -2.666 173.657 176.300 0.038 0.000 1.070 13 R CA -1.567 54.563 56.100 0.050 0.000 1.112 13 R CB -1.023 29.297 30.300 0.034 0.000 1.049 13 R HN 0.376 nan 8.270 nan 0.000 0.508 14 P HA 0.125 nan 4.420 nan 0.000 0.266 14 P C 0.941 178.250 177.300 0.015 0.000 1.193 14 P CA 1.795 64.911 63.100 0.027 0.000 0.770 14 P CB 0.834 32.548 31.700 0.024 0.000 0.836 15 G N 0.260 109.066 108.800 0.010 0.000 2.234 15 G HA2 -0.201 3.752 3.960 -0.012 0.000 0.260 15 G HA3 -0.201 3.752 3.960 -0.012 0.000 0.260 15 G C 0.539 175.436 174.900 -0.005 0.000 0.987 15 G CA 0.254 45.355 45.100 0.001 0.000 0.625 15 G HN 0.857 nan 8.290 nan 0.000 0.532 16 A N -0.331 122.487 122.820 -0.003 0.000 2.301 16 A HA 0.949 5.262 4.320 -0.012 0.000 0.287 16 A C 0.795 178.364 177.584 -0.024 0.000 1.274 16 A CA 0.982 53.012 52.037 -0.012 0.000 0.865 16 A CB 0.811 19.808 19.000 -0.005 0.000 1.324 16 A HN 2.090 nan 8.150 nan 0.000 0.508 17 S N -2.454 113.224 115.700 -0.036 0.000 2.618 17 S HA 0.702 5.165 4.470 -0.012 0.000 0.277 17 S C -1.223 173.336 174.600 -0.069 0.000 1.138 17 S CA -0.322 57.844 58.200 -0.058 0.000 0.844 17 S CB 1.268 64.430 63.200 -0.063 0.000 1.127 17 S HN 1.913 nan 8.310 nan 0.000 0.474 18 V N 0.721 120.573 119.914 -0.103 0.000 2.932 18 V HA 0.787 4.900 4.120 -0.012 0.000 0.307 18 V C -1.704 174.300 176.094 -0.150 0.000 1.147 18 V CA -0.693 61.538 62.300 -0.114 0.000 0.951 18 V CB 2.310 34.061 31.823 -0.119 0.000 1.031 18 V HN 1.153 nan 8.190 nan 0.000 0.426 19 K N 5.916 126.245 120.400 -0.117 0.000 2.367 19 K HA 0.652 4.965 4.320 -0.012 0.000 0.263 19 K C -1.260 175.301 176.600 -0.065 0.000 1.000 19 K CA -0.307 55.914 56.287 -0.110 0.000 0.891 19 K CB 0.873 33.320 32.500 -0.089 0.000 1.117 19 K HN 0.676 nan 8.250 nan 0.000 0.443 20 L N 3.214 124.349 121.223 -0.147 0.000 2.334 20 L HA 0.451 4.784 4.340 -0.012 0.000 0.277 20 L C 0.232 177.149 176.870 0.079 0.000 1.075 20 L CA -0.759 54.030 54.840 -0.086 0.000 0.804 20 L CB 1.566 43.475 42.059 -0.249 0.000 1.174 20 L HN 0.755 nan 8.230 nan 0.000 0.438 21 S N 1.081 116.881 115.700 0.167 0.000 2.578 21 S HA 0.574 5.037 4.470 -0.012 0.000 0.301 21 S C -0.681 174.008 174.600 0.147 0.000 1.091 21 S CA -0.789 57.464 58.200 0.088 0.000 1.032 21 S CB 1.939 65.162 63.200 0.038 0.000 1.064 21 S HN 0.737 nan 8.310 nan 0.000 0.508 22 c N 4.070 122.665 118.600 -0.008 0.000 2.801 22 c HA 0.560 5.123 4.570 -0.012 0.000 0.296 22 c C -0.800 173.216 174.090 -0.123 0.000 1.054 22 c CA -0.757 55.537 56.329 -0.058 0.000 1.442 22 c CB -1.792 40.608 42.510 -0.184 0.000 1.860 22 c HN 0.872 nan 8.230 nan 0.000 0.459 23 I N 5.827 126.347 120.570 -0.084 0.000 2.312 23 I HA 0.326 4.489 4.170 -0.012 0.000 0.291 23 I C 0.016 176.109 176.117 -0.041 0.000 1.031 23 I CA -0.134 61.127 61.300 -0.065 0.000 1.293 23 I CB 1.268 39.247 38.000 -0.036 0.000 1.403 23 I HN 0.279 nan 8.210 nan 0.000 0.484 24 V N 5.869 125.767 119.914 -0.027 0.000 2.407 24 V HA 0.324 4.437 4.120 -0.012 0.000 0.278 24 V C 0.255 176.366 176.094 0.029 0.000 1.037 24 V CA -0.226 62.078 62.300 0.006 0.000 0.900 24 V CB 1.341 33.189 31.823 0.043 0.000 0.983 24 V HN 0.760 nan 8.190 nan 0.000 0.459 25 S N 2.616 118.333 115.700 0.028 0.000 2.578 25 S HA 0.714 5.177 4.470 -0.012 0.000 0.301 25 S C 1.038 175.676 174.600 0.063 0.000 1.091 25 S CA 0.157 58.377 58.200 0.034 0.000 1.032 25 S CB 1.595 64.804 63.200 0.015 0.000 1.064 25 S HN 1.483 nan 8.310 nan 0.000 0.508 26 G N 0.464 109.303 108.800 0.064 0.000 2.168 26 G HA2 -0.254 3.699 3.960 -0.012 0.000 0.263 26 G HA3 -0.254 3.699 3.960 -0.012 0.000 0.263 26 G C -0.265 174.738 174.900 0.173 0.000 0.977 26 G CA 0.524 45.674 45.100 0.083 0.000 0.659 26 G HN 0.668 nan 8.290 nan 0.000 0.533 27 F N 0.364 120.302 119.950 -0.021 0.000 2.604 27 F HA 0.540 5.061 4.527 -0.011 0.000 0.316 27 F C -0.298 175.495 175.800 -0.013 0.000 1.136 27 F CA -1.219 56.771 58.000 -0.017 0.000 0.989 27 F CB 1.197 40.184 39.000 -0.020 0.000 1.258 27 F HN -0.047 nan 8.300 nan 0.000 0.451 28 K N 7.178 127.237 120.400 -0.568 0.000 2.349 28 K HA 0.251 4.564 4.320 -0.012 0.000 0.289 28 K C 1.208 177.612 176.600 -0.325 0.000 1.064 28 K CA -0.037 56.025 56.287 -0.375 0.000 0.947 28 K CB 0.931 33.219 32.500 -0.354 0.000 1.007 28 K HN 0.752 nan 8.250 nan 0.000 0.478 29 I N 0.380 120.929 120.570 -0.035 0.000 2.928 29 I HA -0.224 3.938 4.170 -0.012 0.000 0.266 29 I C 2.000 178.140 176.117 0.038 0.000 1.234 29 I CA 0.326 61.680 61.300 0.089 0.000 1.483 29 I CB -0.146 37.907 38.000 0.089 0.000 1.097 29 I HN 0.274 nan 8.210 nan 0.000 0.455 30 K N -0.218 120.169 120.400 -0.021 0.000 2.152 30 K HA -0.171 4.142 4.320 -0.012 0.000 0.206 30 K C 1.289 177.889 176.600 -0.000 0.000 1.048 30 K CA 1.834 58.114 56.287 -0.013 0.000 0.933 30 K CB -1.561 30.921 32.500 -0.029 0.000 0.721 30 K HN 0.529 nan 8.250 nan 0.000 0.447 31 D N 1.149 121.547 120.400 -0.004 0.000 2.347 31 D HA 0.031 4.664 4.640 -0.012 0.000 0.215 31 D C 0.421 176.759 176.300 0.064 0.000 0.976 31 D CA 1.409 55.422 54.000 0.022 0.000 0.884 31 D CB 0.182 40.989 40.800 0.010 0.000 0.915 31 D HN 0.780 nan 8.370 nan 0.000 0.526 32 T N -1.948 112.662 114.554 0.093 0.000 2.812 32 T HA 0.519 4.862 4.350 -0.012 0.000 0.282 32 T C 0.188 174.928 174.700 0.067 0.000 0.990 32 T CA -0.813 61.350 62.100 0.105 0.000 0.960 32 T CB 2.075 71.050 68.868 0.179 0.000 0.948 32 T HN -0.317 nan 8.240 nan 0.000 0.438 33 S N 2.959 118.693 115.700 0.057 0.000 2.579 33 S HA 0.415 4.878 4.470 -0.012 0.000 0.275 33 S C 0.002 174.606 174.600 0.007 0.000 1.345 33 S CA -0.433 57.766 58.200 -0.000 0.000 1.031 33 S CB 0.005 63.195 63.200 -0.016 0.000 0.892 33 S HN 0.698 nan 8.310 nan 0.000 0.529 34 M N 3.272 122.801 119.600 -0.119 0.000 2.259 34 M HA 0.364 4.837 4.480 -0.012 0.000 0.304 34 M C -0.844 175.314 176.300 -0.237 0.000 1.019 34 M CA -0.339 54.902 55.300 -0.099 0.000 0.922 34 M CB 1.652 34.197 32.600 -0.092 0.000 1.600 34 M HN 0.678 nan 8.290 nan 0.000 0.433 35 H N 1.064 119.984 119.070 -0.249 0.000 2.573 35 H HA 0.412 4.962 4.556 -0.011 0.000 0.351 35 H C -1.596 173.456 175.328 -0.460 0.000 1.163 35 H CA -0.468 55.437 56.048 -0.238 0.000 1.205 35 H CB 1.900 31.605 29.762 -0.094 0.000 1.605 35 H HN 0.648 nan 8.280 nan 0.000 0.525 36 W N 1.237 122.391 121.300 -0.244 0.000 2.656 36 W HA 0.461 5.114 4.660 -0.011 0.000 0.327 36 W C -0.886 175.489 176.519 -0.239 0.000 1.041 36 W CA -0.496 56.725 57.345 -0.205 0.000 1.229 36 W CB 1.723 31.079 29.460 -0.174 0.000 1.397 36 W HN 0.173 nan 8.180 nan 0.000 0.479 37 V N 3.211 123.191 119.914 0.110 0.000 2.656 37 V HA 0.450 4.563 4.120 -0.012 0.000 0.307 37 V C -0.386 175.830 176.094 0.203 0.000 1.051 37 V CA -1.562 60.817 62.300 0.130 0.000 0.893 37 V CB 1.778 33.667 31.823 0.111 0.000 0.999 37 V HN 0.409 nan 8.190 nan 0.000 0.426 38 K N 3.290 123.744 120.400 0.090 0.000 2.182 38 K HA 0.608 4.921 4.320 -0.012 0.000 0.262 38 K C -0.942 175.676 176.600 0.031 0.000 0.957 38 K CA -0.555 55.662 56.287 -0.117 0.000 0.842 38 K CB 1.624 34.040 32.500 -0.140 0.000 1.099 38 K HN 0.792 nan 8.250 nan 0.000 0.438 39 Q N 4.398 124.171 119.800 -0.046 0.000 2.337 39 Q HA 0.242 4.575 4.340 -0.012 0.000 0.260 39 Q C -1.186 174.808 176.000 -0.010 0.000 0.982 39 Q CA -0.671 55.171 55.803 0.065 0.000 0.734 39 Q CB 1.288 30.159 28.738 0.221 0.000 1.272 39 Q HN 0.557 nan 8.270 nan 0.000 0.461 40 R N 3.272 123.785 120.500 0.021 0.000 2.641 40 R HA 0.267 4.599 4.340 -0.012 0.000 0.269 40 R C -2.250 174.079 176.300 0.048 0.000 1.074 40 R CA -1.599 54.519 56.100 0.030 0.000 1.133 40 R CB 0.143 30.478 30.300 0.058 0.000 1.029 40 R HN 0.442 nan 8.270 nan 0.000 0.488 41 P HA -0.153 nan 4.420 nan 0.000 0.257 41 P C -0.654 176.683 177.300 0.061 0.000 1.162 41 P CA 0.982 64.117 63.100 0.058 0.000 0.762 41 P CB 0.178 31.919 31.700 0.070 0.000 0.753 42 E N -0.540 119.695 120.200 0.058 0.000 2.883 42 E HA -0.297 4.046 4.350 -0.012 0.000 0.271 42 E C 0.094 176.727 176.600 0.054 0.000 1.049 42 E CA 0.846 57.279 56.400 0.055 0.000 0.817 42 E CB -1.072 28.660 29.700 0.054 0.000 1.407 42 E HN 0.622 nan 8.360 nan 0.000 0.434 43 Q N -1.014 118.822 119.800 0.060 0.000 2.962 43 Q HA 0.647 4.980 4.340 -0.012 0.000 0.282 43 Q C 0.551 176.593 176.000 0.071 0.000 1.058 43 Q CA -0.430 55.411 55.803 0.063 0.000 0.854 43 Q CB 1.304 30.083 28.738 0.068 0.000 1.441 43 Q HN 0.124 nan 8.270 nan 0.000 0.497 44 G N -0.098 108.748 108.800 0.077 0.000 2.580 44 G HA2 0.470 4.423 3.960 -0.012 0.000 0.278 44 G HA3 0.470 4.423 3.960 -0.012 0.000 0.278 44 G C -0.712 174.260 174.900 0.120 0.000 1.212 44 G CA -0.643 44.508 45.100 0.085 0.000 0.939 44 G HN 0.356 nan 8.290 nan 0.000 0.513 45 L N 0.165 121.469 121.223 0.135 0.000 2.380 45 L HA 0.330 4.663 4.340 -0.012 0.000 0.273 45 L C 0.183 177.190 176.870 0.229 0.000 1.138 45 L CA 0.087 55.047 54.840 0.200 0.000 0.832 45 L CB 0.843 43.035 42.059 0.221 0.000 1.124 45 L HN 0.496 nan 8.230 nan 0.000 0.454 46 E N 2.155 122.513 120.200 0.263 0.000 2.241 46 E HA 0.121 4.464 4.350 -0.012 0.000 0.263 46 E C -1.534 175.266 176.600 0.334 0.000 0.882 46 E CA -0.672 55.918 56.400 0.317 0.000 0.769 46 E CB 1.711 31.627 29.700 0.360 0.000 1.185 46 E HN 0.402 nan 8.360 nan 0.000 0.415 47 W N 5.417 126.830 121.300 0.188 0.000 2.446 47 W HA 0.164 4.817 4.660 -0.012 0.000 0.316 47 W C 0.212 176.812 176.519 0.134 0.000 1.376 47 W CA 0.046 57.479 57.345 0.148 0.000 1.300 47 W CB 0.258 29.809 29.460 0.152 0.000 1.351 47 W HN 0.673 nan 8.180 nan 0.000 0.530 48 I N 4.557 124.894 120.570 -0.388 0.000 2.188 48 I HA 0.173 4.336 4.170 -0.012 0.000 0.237 48 I C 1.597 177.347 176.117 -0.613 0.000 1.073 48 I CA 1.338 62.275 61.300 -0.606 0.000 1.359 48 I CB -0.664 36.959 38.000 -0.628 0.000 1.083 48 I HN 0.539 nan 8.210 nan 0.000 0.412 49 G N 0.107 108.205 108.800 -1.169 0.000 2.427 49 G HA2 0.511 4.464 3.960 -0.012 0.000 0.306 49 G HA3 0.511 4.464 3.960 -0.012 0.000 0.306 49 G C -1.552 172.638 174.900 -1.183 0.000 1.280 49 G CA -0.730 43.425 45.100 -1.575 0.000 0.837 49 G HN 0.316 nan 8.290 nan 0.000 0.482 50 R N -1.382 118.701 120.500 -0.694 0.000 2.764 50 R HA 0.820 5.153 4.340 -0.012 0.000 0.270 50 R C -1.811 174.297 176.300 -0.319 0.000 1.014 50 R CA -0.941 54.903 56.100 -0.428 0.000 0.904 50 R CB 1.945 31.950 30.300 -0.491 0.000 1.236 50 R HN 0.798 nan 8.270 nan 0.000 0.466 51 I N 1.066 121.505 120.570 -0.219 0.000 2.569 51 I HA 0.294 4.456 4.170 -0.012 0.000 0.296 51 I C -1.168 174.891 176.117 -0.096 0.000 1.028 51 I CA -0.794 60.429 61.300 -0.129 0.000 1.082 51 I CB 2.133 40.105 38.000 -0.046 0.000 1.264 51 I HN 0.710 nan 8.210 nan 0.000 0.429 52 D N 8.702 129.066 120.400 -0.059 0.000 2.411 52 D HA 0.293 4.926 4.640 -0.012 0.000 0.225 52 D C -1.993 174.301 176.300 -0.009 0.000 1.156 52 D CA -2.229 51.754 54.000 -0.028 0.000 0.874 52 D CB 1.716 42.506 40.800 -0.016 0.000 1.034 52 D HN 0.256 nan 8.370 nan 0.000 0.502 53 P HA -0.041 nan 4.420 nan 0.000 0.222 53 P C 0.971 178.278 177.300 0.011 0.000 1.147 53 P CA 0.712 63.819 63.100 0.013 0.000 0.790 53 P CB 0.308 32.020 31.700 0.019 0.000 0.780 54 A N 0.864 123.688 122.820 0.006 0.000 1.845 54 A HA -0.205 4.108 4.320 -0.012 0.000 0.215 54 A C 2.005 179.593 177.584 0.006 0.000 1.195 54 A CA 1.851 53.891 52.037 0.004 0.000 0.616 54 A CB -1.340 17.661 19.000 0.003 0.000 0.832 54 A HN 0.179 nan 8.150 nan 0.000 0.443 55 N N -0.898 117.805 118.700 0.006 0.000 2.422 55 N HA -0.021 4.712 4.740 -0.012 0.000 0.181 55 N C -0.460 175.056 175.510 0.010 0.000 1.080 55 N CA 0.896 53.950 53.050 0.008 0.000 0.893 55 N CB -0.017 38.475 38.487 0.007 0.000 0.973 55 N HN 0.415 nan 8.380 nan 0.000 0.456 56 D N 0.631 121.037 120.400 0.010 0.000 3.012 56 D HA -0.175 4.458 4.640 -0.012 0.000 0.222 56 D C -0.458 175.847 176.300 0.008 0.000 1.167 56 D CA 0.631 54.639 54.000 0.014 0.000 0.854 56 D CB -1.849 38.964 40.800 0.022 0.000 1.107 56 D HN 0.338 nan 8.370 nan 0.000 0.421 57 N N 0.465 119.164 118.700 -0.001 0.000 2.402 57 N HA 0.192 4.925 4.740 -0.012 0.000 0.259 57 N C -0.556 174.930 175.510 -0.041 0.000 1.167 57 N CA 0.162 53.208 53.050 -0.007 0.000 0.949 57 N CB 0.456 38.942 38.487 -0.001 0.000 1.212 57 N HN 0.121 nan 8.380 nan 0.000 0.493 58 S N 1.922 117.585 115.700 -0.063 0.000 2.501 58 S HA 0.565 5.028 4.470 -0.012 0.000 0.301 58 S C -0.568 173.872 174.600 -0.267 0.000 1.096 58 S CA -0.981 57.100 58.200 -0.198 0.000 1.063 58 S CB 1.703 64.761 63.200 -0.238 0.000 1.042 58 S HN 0.614 nan 8.310 nan 0.000 0.494 59 E N 1.045 121.009 120.200 -0.393 0.000 2.359 59 E HA 0.695 5.037 4.350 -0.012 0.000 0.266 59 E C -1.712 174.550 176.600 -0.563 0.000 0.920 59 E CA -1.009 55.235 56.400 -0.261 0.000 0.788 59 E CB 1.236 30.966 29.700 0.051 0.000 1.279 59 E HN 0.682 nan 8.360 nan 0.000 0.438 60 Y N -0.651 119.719 120.300 0.116 0.000 2.588 60 Y HA 0.229 4.772 4.550 -0.012 0.000 0.343 60 Y C -0.474 175.587 175.900 0.268 0.000 1.065 60 Y CA -1.206 56.936 58.100 0.071 0.000 1.038 60 Y CB 1.665 40.162 38.460 0.061 0.000 1.297 60 Y HN 0.535 nan 8.280 nan 0.000 0.467 61 D N 2.704 123.406 120.400 0.503 0.000 2.383 61 D HA 0.098 4.731 4.640 -0.012 0.000 0.252 61 D C -1.866 174.646 176.300 0.353 0.000 1.166 61 D CA -1.405 52.888 54.000 0.489 0.000 0.879 61 D CB 1.656 42.811 40.800 0.592 0.000 1.164 61 D HN 0.257 nan 8.370 nan 0.000 0.462 62 P HA -0.165 nan 4.420 nan 0.000 0.220 62 P C 1.165 178.497 177.300 0.053 0.000 1.144 62 P CA 1.036 64.217 63.100 0.134 0.000 0.800 62 P CB 0.182 31.942 31.700 0.101 0.000 0.772 63 K N -1.202 119.202 120.400 0.007 0.000 2.211 63 K HA -0.080 4.233 4.320 -0.012 0.000 0.203 63 K C 0.857 177.257 176.600 -0.334 0.000 1.050 63 K CA 1.140 57.303 56.287 -0.207 0.000 0.945 63 K CB -0.222 32.070 32.500 -0.348 0.000 0.732 63 K HN 0.131 nan 8.250 nan 0.000 0.451 64 F N 0.839 120.813 119.950 0.040 0.000 2.678 64 F HA 0.207 4.727 4.527 -0.012 0.000 0.305 64 F C 0.716 176.433 175.800 -0.139 0.000 1.090 64 F CA -0.298 57.693 58.000 -0.014 0.000 1.272 64 F CB 0.299 39.318 39.000 0.032 0.000 1.060 64 F HN -0.046 nan 8.300 nan 0.000 0.576 65 Q N 0.860 120.655 119.800 -0.007 0.000 2.271 65 Q HA 0.327 4.660 4.340 -0.012 0.000 0.273 65 Q C 1.038 176.965 176.000 -0.121 0.000 1.051 65 Q CA 0.923 56.636 55.803 -0.151 0.000 0.901 65 Q CB 0.537 29.234 28.738 -0.069 0.000 1.174 65 Q HN 0.618 nan 8.270 nan 0.000 0.385 66 G N 3.792 112.488 108.800 -0.172 0.000 2.132 66 G HA2 -0.272 3.680 3.960 -0.012 0.000 0.234 66 G HA3 -0.272 3.680 3.960 -0.012 0.000 0.234 66 G C 0.385 175.236 174.900 -0.082 0.000 0.989 66 G CA 0.619 45.652 45.100 -0.112 0.000 0.676 66 G HN 0.669 nan 8.290 nan 0.000 0.522 67 K N -0.750 119.600 120.400 -0.082 0.000 2.665 67 K HA 0.681 4.993 4.320 -0.012 0.000 0.197 67 K C 0.956 177.520 176.600 -0.061 0.000 1.463 67 K CA 1.483 57.754 56.287 -0.026 0.000 1.107 67 K CB 0.157 32.698 32.500 0.068 0.000 1.584 67 K HN 1.151 nan 8.250 nan 0.000 0.558 68 A N 0.728 123.486 122.820 -0.103 0.000 2.304 68 A HA 0.691 5.003 4.320 -0.012 0.000 0.323 68 A C -1.069 176.346 177.584 -0.281 0.000 1.195 68 A CA -0.435 51.501 52.037 -0.168 0.000 0.826 68 A CB 1.198 20.134 19.000 -0.107 0.000 1.184 68 A HN 0.185 nan 8.150 nan 0.000 0.496 69 T N 3.111 117.564 114.554 -0.168 0.000 2.890 69 T HA 0.482 4.825 4.350 -0.012 0.000 0.295 69 T C -0.510 174.194 174.700 0.007 0.000 0.993 69 T CA 0.045 62.109 62.100 -0.060 0.000 0.979 69 T CB 0.436 69.253 68.868 -0.085 0.000 0.967 69 T HN 0.465 nan 8.240 nan 0.000 0.441 70 I N 4.070 124.754 120.570 0.191 0.000 2.339 70 I HA 0.462 4.625 4.170 -0.012 0.000 0.290 70 I C 0.649 176.821 176.117 0.092 0.000 0.994 70 I CA -0.522 60.815 61.300 0.061 0.000 1.191 70 I CB 1.455 39.467 38.000 0.020 0.000 1.343 70 I HN 0.659 nan 8.210 nan 0.000 0.458 71 T N 2.681 117.308 114.554 0.121 0.000 2.916 71 T HA 0.918 5.261 4.350 -0.012 0.000 0.292 71 T C -0.611 174.219 174.700 0.217 0.000 1.055 71 T CA -0.882 61.305 62.100 0.146 0.000 1.009 71 T CB 2.371 71.311 68.868 0.119 0.000 1.118 71 T HN 0.663 nan 8.240 nan 0.000 0.497 72 A N 0.764 123.685 122.820 0.168 0.000 2.556 72 A HA 0.769 5.082 4.320 -0.012 0.000 0.294 72 A C -1.603 176.065 177.584 0.140 0.000 1.091 72 A CA -0.723 51.406 52.037 0.153 0.000 0.704 72 A CB 1.877 20.927 19.000 0.083 0.000 1.300 72 A HN 0.902 nan 8.150 nan 0.000 0.406 73 D N 1.110 121.588 120.400 0.131 0.000 2.575 73 D HA 0.299 4.932 4.640 -0.012 0.000 0.250 73 D C 0.976 177.314 176.300 0.063 0.000 1.279 73 D CA 0.424 54.488 54.000 0.106 0.000 0.925 73 D CB 1.774 42.666 40.800 0.154 0.000 1.261 73 D HN 0.573 nan 8.370 nan 0.000 0.567 74 T N -0.307 114.271 114.554 0.040 0.000 2.962 74 T HA -0.136 4.207 4.350 -0.012 0.000 0.270 74 T C 1.713 176.421 174.700 0.013 0.000 1.088 74 T CA 1.281 63.392 62.100 0.019 0.000 1.127 74 T CB -0.065 68.807 68.868 0.006 0.000 0.883 74 T HN 0.264 nan 8.240 nan 0.000 0.493 75 S N 2.001 117.715 115.700 0.022 0.000 2.461 75 S HA -0.008 4.455 4.470 -0.012 0.000 0.228 75 S C 2.100 176.714 174.600 0.024 0.000 1.005 75 S CA 0.633 58.843 58.200 0.018 0.000 0.942 75 S CB -0.484 62.727 63.200 0.019 0.000 0.776 75 S HN 0.718 nan 8.310 nan 0.000 0.514 76 S N 0.873 116.596 115.700 0.038 0.000 2.523 76 S HA 0.239 4.702 4.470 -0.012 0.000 0.217 76 S C 0.264 174.879 174.600 0.025 0.000 0.996 76 S CA -0.122 58.102 58.200 0.041 0.000 0.921 76 S CB -0.836 62.408 63.200 0.073 0.000 0.829 76 S HN 0.511 nan 8.310 nan 0.000 0.495 77 N N 1.202 119.914 118.700 0.021 0.000 2.716 77 N HA -0.130 4.602 4.740 -0.012 0.000 0.250 77 N C -1.032 174.473 175.510 -0.009 0.000 1.033 77 N CA 1.134 54.193 53.050 0.015 0.000 0.727 77 N CB -1.594 36.907 38.487 0.022 0.000 0.950 77 N HN 0.466 nan 8.380 nan 0.000 0.541 78 T N -0.388 114.147 114.554 -0.032 0.000 2.863 78 T HA 0.782 5.125 4.350 -0.012 0.000 0.285 78 T C -0.030 174.555 174.700 -0.192 0.000 1.009 78 T CA -0.335 61.674 62.100 -0.152 0.000 0.989 78 T CB 2.036 70.769 68.868 -0.225 0.000 1.004 78 T HN 0.298 nan 8.240 nan 0.000 0.455 79 A N 2.303 124.980 122.820 -0.239 0.000 2.356 79 A HA 0.874 5.187 4.320 -0.012 0.000 0.323 79 A C -1.718 175.793 177.584 -0.122 0.000 1.119 79 A CA -0.693 51.313 52.037 -0.052 0.000 0.790 79 A CB 0.873 19.928 19.000 0.092 0.000 1.273 79 A HN 0.802 nan 8.150 nan 0.000 0.452 80 Y N -0.051 120.411 120.300 0.270 0.000 2.477 80 Y HA 0.583 5.126 4.550 -0.011 0.000 0.347 80 Y C -0.514 175.211 175.900 -0.292 0.000 0.981 80 Y CA -0.777 57.362 58.100 0.065 0.000 1.033 80 Y CB 2.276 40.724 38.460 -0.021 0.000 1.245 80 Y HN 0.588 nan 8.280 nan 0.000 0.455 81 L N 3.376 124.205 121.223 -0.656 0.000 2.316 81 L HA 0.508 4.841 4.340 -0.012 0.000 0.280 81 L C -0.806 175.750 176.870 -0.523 0.000 1.006 81 L CA -0.543 53.727 54.840 -0.950 0.000 0.836 81 L CB 1.501 42.426 42.059 -1.890 0.000 1.221 81 L HN 0.727 nan 8.230 nan 0.000 0.418 82 Q N 3.914 123.515 119.800 -0.331 0.000 2.278 82 Q HA 0.544 4.877 4.340 -0.012 0.000 0.257 82 Q C -1.616 174.237 176.000 -0.245 0.000 0.928 82 Q CA -0.564 55.092 55.803 -0.245 0.000 0.932 82 Q CB 1.137 29.775 28.738 -0.167 0.000 1.221 82 Q HN 0.635 nan 8.270 nan 0.000 0.434 83 L N 3.111 124.193 121.223 -0.235 0.000 2.305 83 L HA 0.484 4.817 4.340 -0.012 0.000 0.284 83 L C -0.461 176.336 176.870 -0.121 0.000 1.013 83 L CA 0.096 54.823 54.840 -0.190 0.000 0.819 83 L CB 1.553 43.463 42.059 -0.248 0.000 1.227 83 L HN 0.672 nan 8.230 nan 0.000 0.417 84 S N 0.985 116.634 115.700 -0.085 0.000 2.713 84 S HA 0.462 4.925 4.470 -0.012 0.000 0.283 84 S C 0.233 174.812 174.600 -0.035 0.000 1.161 84 S CA -0.616 57.547 58.200 -0.061 0.000 0.999 84 S CB 1.173 64.336 63.200 -0.061 0.000 1.039 84 S HN 0.613 nan 8.310 nan 0.000 0.548 85 S N 1.022 116.705 115.700 -0.028 0.000 3.336 85 S HA -0.142 4.321 4.470 -0.012 0.000 0.362 85 S C -0.039 174.561 174.600 0.001 0.000 0.941 85 S CA -0.110 58.083 58.200 -0.013 0.000 1.297 85 S CB -1.420 61.773 63.200 -0.012 0.000 0.915 85 S HN 0.468 nan 8.310 nan 0.000 0.527 86 L N 1.356 122.579 121.223 0.000 0.000 2.506 86 L HA 0.375 4.708 4.340 -0.012 0.000 0.281 86 L C 1.086 177.976 176.870 0.033 0.000 1.228 86 L CA 1.327 56.177 54.840 0.017 0.000 0.850 86 L CB 0.297 42.363 42.059 0.012 0.000 1.110 86 L HN 0.534 nan 8.230 nan 0.000 0.496 87 T N -0.049 114.537 114.554 0.053 0.000 2.885 87 T HA 0.180 4.522 4.350 -0.012 0.000 0.322 87 T C 0.796 175.543 174.700 0.079 0.000 1.387 87 T CA 0.054 62.188 62.100 0.057 0.000 1.041 87 T CB 1.580 70.477 68.868 0.048 0.000 1.287 87 T HN 0.698 nan 8.240 nan 0.000 0.491 88 S N 1.136 116.881 115.700 0.074 0.000 2.402 88 S HA -0.175 4.288 4.470 -0.012 0.000 0.233 88 S C 1.565 176.223 174.600 0.096 0.000 1.030 88 S CA 1.828 60.081 58.200 0.089 0.000 1.003 88 S CB -0.384 62.861 63.200 0.075 0.000 0.813 88 S HN 0.716 nan 8.310 nan 0.000 0.477 89 E N 1.531 121.783 120.200 0.088 0.000 2.209 89 E HA -0.116 4.227 4.350 -0.012 0.000 0.196 89 E C 1.072 177.758 176.600 0.142 0.000 0.993 89 E CA 1.377 57.836 56.400 0.097 0.000 0.819 89 E CB -0.183 29.563 29.700 0.076 0.000 0.745 89 E HN 0.626 nan 8.360 nan 0.000 0.477 90 D N -0.546 119.949 120.400 0.159 0.000 2.349 90 D HA -0.019 4.614 4.640 -0.012 0.000 0.215 90 D C -0.105 176.354 176.300 0.265 0.000 1.016 90 D CA 0.338 54.481 54.000 0.238 0.000 0.870 90 D CB 0.115 41.028 40.800 0.188 0.000 0.917 90 D HN 0.021 nan 8.370 nan 0.000 0.524 91 T N 1.714 116.376 114.554 0.179 0.000 2.761 91 T HA 0.416 4.758 4.350 -0.012 0.000 0.287 91 T C 0.206 174.974 174.700 0.114 0.000 0.931 91 T CA 0.045 62.240 62.100 0.158 0.000 1.164 91 T CB 0.605 69.553 68.868 0.132 0.000 0.876 91 T HN 0.148 nan 8.240 nan 0.000 0.534 92 A N 3.309 126.186 122.820 0.096 0.000 2.544 92 A HA 0.609 4.921 4.320 -0.012 0.000 0.291 92 A C -0.966 176.538 177.584 -0.133 0.000 1.055 92 A CA -0.842 51.136 52.037 -0.097 0.000 0.651 92 A CB 0.789 19.575 19.000 -0.356 0.000 1.296 92 A HN 0.535 nan 8.150 nan 0.000 0.431 93 V N 0.717 120.499 119.914 -0.220 0.000 2.546 93 V HA 0.429 4.542 4.120 -0.012 0.000 0.284 93 V C -1.025 174.794 176.094 -0.457 0.000 1.050 93 V CA 0.126 62.273 62.300 -0.256 0.000 0.981 93 V CB 0.646 32.290 31.823 -0.299 0.000 0.990 93 V HN 0.662 nan 8.190 nan 0.000 0.474 94 Y N 3.614 123.819 120.300 -0.158 0.000 2.328 94 Y HA 0.544 5.088 4.550 -0.011 0.000 0.333 94 Y C -0.401 175.480 175.900 -0.032 0.000 0.958 94 Y CA -0.593 57.517 58.100 0.016 0.000 1.167 94 Y CB 1.197 39.738 38.460 0.134 0.000 1.151 94 Y HN 0.523 nan 8.280 nan 0.000 0.470 95 Y N 2.369 122.820 120.300 0.251 0.000 2.323 95 Y HA 0.457 5.000 4.550 -0.010 0.000 0.331 95 Y C 0.598 176.349 175.900 -0.250 0.000 1.092 95 Y CA -1.149 56.991 58.100 0.067 0.000 1.150 95 Y CB 0.961 39.507 38.460 0.144 0.000 1.200 95 Y HN 0.700 nan 8.280 nan 0.000 0.472 96 c N 0.975 119.304 118.600 -0.451 0.000 2.397 96 c HA 0.942 5.505 4.570 -0.012 0.000 0.343 96 c C 0.142 173.867 174.090 -0.609 0.000 1.188 96 c CA -0.533 55.156 56.329 -1.066 0.000 1.992 96 c CB 0.674 42.241 42.510 -1.570 0.000 2.358 96 c HN 0.960 nan 8.230 nan 0.000 0.518 97 T N 1.005 115.188 114.554 -0.618 0.000 2.876 97 T HA 0.575 4.918 4.350 -0.012 0.000 0.289 97 T C -0.940 173.618 174.700 -0.236 0.000 1.014 97 T CA -0.522 61.317 62.100 -0.435 0.000 0.986 97 T CB 1.402 69.868 68.868 -0.670 0.000 1.021 97 T HN 1.119 nan 8.240 nan 0.000 0.458 98 L N 4.178 125.333 121.223 -0.114 0.000 2.302 98 L HA 0.538 4.871 4.340 -0.012 0.000 0.285 98 L C 1.025 177.869 176.870 -0.043 0.000 1.090 98 L CA 1.216 56.031 54.840 -0.041 0.000 0.866 98 L CB -0.647 41.399 42.059 -0.022 0.000 1.244 98 L HN 1.228 nan 8.230 nan 0.000 0.435 99 S N 3.147 118.830 115.700 -0.027 0.000 4.137 99 S HA -0.378 4.085 4.470 -0.012 0.000 0.550 99 S C 1.319 175.785 174.600 -0.223 0.000 1.887 99 S CA 1.657 59.796 58.200 -0.102 0.000 4.230 99 S CB -1.234 61.831 63.200 -0.225 0.000 0.378 99 S HN 0.951 nan 8.310 nan 0.000 0.490 100 H N 0.430 119.334 119.070 -0.276 0.000 2.526 100 H HA 0.404 4.954 4.556 -0.010 0.000 0.274 100 H C 0.177 175.361 175.328 -0.240 0.000 0.999 100 H CA -0.052 55.824 56.048 -0.287 0.000 1.157 100 H CB -0.422 29.138 29.762 -0.336 0.000 1.407 100 H HN 0.366 nan 8.280 nan 0.000 0.568 101 F N 1.349 121.402 119.950 0.172 0.000 2.415 101 F HA 0.246 4.765 4.527 -0.013 0.000 0.348 101 F C -0.567 175.335 175.800 0.169 0.000 1.119 101 F CA -1.279 56.841 58.000 0.200 0.000 1.069 101 F CB 0.830 39.847 39.000 0.029 0.000 1.124 101 F HN 0.072 nan 8.300 nan 0.000 0.472 102 W N 2.004 123.377 121.300 0.122 0.000 2.496 102 W HA 0.602 5.257 4.660 -0.007 0.000 0.327 102 W C 0.539 177.084 176.519 0.043 0.000 1.086 102 W CA -1.057 56.303 57.345 0.025 0.000 1.222 102 W CB 0.932 30.355 29.460 -0.060 0.000 1.304 102 W HN 0.590 nan 8.180 nan 0.000 0.547 103 G N 1.076 110.004 108.800 0.213 0.000 2.611 103 G HA2 0.068 4.020 3.960 -0.012 0.000 0.273 103 G HA3 0.068 4.020 3.960 -0.012 0.000 0.273 103 G C 0.408 175.490 174.900 0.304 0.000 1.305 103 G CA -0.316 44.883 45.100 0.164 0.000 1.010 103 G HN 0.460 nan 8.290 nan 0.000 0.509 104 Q N -0.354 119.568 119.800 0.203 0.000 2.425 104 Q HA 0.200 4.533 4.340 -0.012 0.000 0.204 104 Q C 1.249 177.358 176.000 0.181 0.000 0.933 104 Q CA 0.787 56.718 55.803 0.214 0.000 0.939 104 Q CB 0.290 29.093 28.738 0.108 0.000 1.044 104 Q HN 1.120 nan 8.270 nan 0.000 0.513 105 G N 0.639 109.488 108.800 0.080 0.000 2.705 105 G HA2 -0.173 3.780 3.960 -0.012 0.000 0.686 105 G HA3 -0.173 3.780 3.960 -0.012 0.000 0.686 105 G C -0.688 174.159 174.900 -0.088 0.000 1.285 105 G CA -0.435 44.515 45.100 -0.251 0.000 0.800 105 G HN 0.062 nan 8.290 nan 0.000 0.611 106 T N 1.883 116.416 114.554 -0.035 0.000 2.809 106 T HA 0.627 4.970 4.350 -0.012 0.000 0.284 106 T C 0.425 175.162 174.700 0.063 0.000 0.992 106 T CA -0.034 62.095 62.100 0.048 0.000 0.957 106 T CB 1.411 70.353 68.868 0.123 0.000 0.942 106 T HN 0.790 nan 8.240 nan 0.000 0.439 107 T N 4.138 118.707 114.554 0.027 0.000 2.779 107 T HA 0.366 4.709 4.350 -0.012 0.000 0.296 107 T C -0.215 174.531 174.700 0.078 0.000 0.938 107 T CA -0.373 61.749 62.100 0.037 0.000 1.119 107 T CB 0.168 69.032 68.868 -0.007 0.000 0.891 107 T HN 0.296 nan 8.240 nan 0.000 0.526 108 L N 4.523 125.837 121.223 0.151 0.000 2.305 108 L HA 0.521 4.854 4.340 -0.012 0.000 0.284 108 L C -0.228 176.710 176.870 0.113 0.000 1.013 108 L CA -0.024 54.898 54.840 0.136 0.000 0.819 108 L CB 1.473 43.654 42.059 0.203 0.000 1.227 108 L HN 0.549 nan 8.230 nan 0.000 0.417 109 T N 4.656 119.252 114.554 0.071 0.000 2.770 109 T HA 0.532 4.874 4.350 -0.012 0.000 0.283 109 T C -0.575 174.193 174.700 0.114 0.000 0.988 109 T CA -0.404 61.745 62.100 0.081 0.000 0.957 109 T CB 1.299 70.172 68.868 0.009 0.000 0.930 109 T HN 0.318 nan 8.240 nan 0.000 0.443 110 V N 3.305 123.302 119.914 0.138 0.000 2.328 110 V HA 0.752 4.865 4.120 -0.012 0.000 0.278 110 V C 0.063 176.255 176.094 0.163 0.000 1.021 110 V CA -0.359 62.019 62.300 0.130 0.000 0.838 110 V CB 1.088 32.973 31.823 0.103 0.000 0.999 110 V HN 0.938 nan 8.190 nan 0.000 0.447 111 S N 2.520 118.327 115.700 0.178 0.000 2.543 111 S HA 0.319 4.781 4.470 -0.012 0.000 0.274 111 S C 0.771 175.429 174.600 0.097 0.000 1.149 111 S CA 0.115 58.416 58.200 0.169 0.000 0.866 111 S CB 2.087 65.495 63.200 0.346 0.000 1.111 111 S HN 0.907 nan 8.310 nan 0.000 0.457 112 S N 2.167 117.876 115.700 0.016 0.000 2.561 112 S HA 0.331 4.794 4.470 -0.012 0.000 0.225 112 S C 0.866 175.422 174.600 -0.074 0.000 0.977 112 S CA 0.321 58.511 58.200 -0.016 0.000 0.926 112 S CB -0.301 62.882 63.200 -0.027 0.000 0.769 112 S HN 1.140 nan 8.310 nan 0.000 0.533 113 A N 1.832 124.537 122.820 -0.193 0.000 2.440 113 A HA 0.440 4.753 4.320 -0.012 0.000 0.251 113 A C 0.301 177.764 177.584 -0.201 0.000 1.089 113 A CA -0.406 51.380 52.037 -0.418 0.000 0.779 113 A CB 0.221 18.560 19.000 -1.102 0.000 1.022 113 A HN 0.493 nan 8.150 nan 0.000 0.492 114 K N 0.799 121.143 120.400 -0.093 0.000 2.090 114 K HA 0.385 4.698 4.320 -0.012 0.000 0.250 114 K C -0.108 176.641 176.600 0.247 0.000 1.004 114 K CA -0.341 56.001 56.287 0.091 0.000 0.919 114 K CB 0.760 33.291 32.500 0.051 0.000 1.045 114 K HN 0.667 nan 8.250 nan 0.000 0.471 115 T N 2.074 116.790 114.554 0.271 0.000 2.817 115 T HA 0.077 4.420 4.350 -0.012 0.000 0.295 115 T C -0.318 174.535 174.700 0.256 0.000 0.958 115 T CA 0.123 62.410 62.100 0.312 0.000 1.157 115 T CB 0.172 69.165 68.868 0.208 0.000 0.898 115 T HN 0.404 nan 8.240 nan 0.000 0.536 116 T N 6.533 121.278 114.554 0.317 0.000 2.841 116 T HA 0.425 4.767 4.350 -0.012 0.000 0.285 116 T C -2.577 172.241 174.700 0.196 0.000 0.991 116 T CA -1.506 60.723 62.100 0.214 0.000 0.966 116 T CB 1.654 70.627 68.868 0.174 0.000 0.962 116 T HN 0.304 nan 8.240 nan 0.000 0.438 117 P HA 0.196 nan 4.420 nan 0.000 0.268 117 P C -2.639 174.668 177.300 0.013 0.000 1.204 117 P CA -1.353 61.800 63.100 0.088 0.000 0.768 117 P CB -0.301 31.439 31.700 0.068 0.000 0.842 118 P HA 0.071 nan 4.420 nan 0.000 0.275 118 P C -0.317 176.920 177.300 -0.104 0.000 1.227 118 P CA -0.020 63.023 63.100 -0.094 0.000 0.781 118 P CB 0.580 32.115 31.700 -0.275 0.000 0.906 119 S N 1.257 116.882 115.700 -0.125 0.000 2.475 119 S HA 0.573 5.035 4.470 -0.012 0.000 0.298 119 S C -0.198 174.099 174.600 -0.505 0.000 1.119 119 S CA -0.765 57.263 58.200 -0.287 0.000 1.085 119 S CB 1.035 64.078 63.200 -0.262 0.000 1.028 119 S HN 0.231 nan 8.310 nan 0.000 0.489 120 V N 3.157 122.739 119.914 -0.554 0.000 2.448 120 V HA 0.461 4.574 4.120 -0.012 0.000 0.295 120 V C -1.520 174.260 176.094 -0.523 0.000 1.025 120 V CA -0.724 61.300 62.300 -0.460 0.000 0.859 120 V CB 0.697 32.376 31.823 -0.239 0.000 0.988 120 V HN 0.902 nan 8.190 nan 0.000 0.431 121 Y N 5.623 125.938 120.300 0.026 0.000 2.341 121 Y HA 0.562 5.105 4.550 -0.012 0.000 0.338 121 Y C -2.244 173.686 175.900 0.050 0.000 0.965 121 Y CA -3.298 54.824 58.100 0.037 0.000 1.108 121 Y CB 1.668 40.152 38.460 0.041 0.000 1.180 121 Y HN 0.425 nan 8.280 nan 0.000 0.458 122 P HA 0.217 nan 4.420 nan 0.000 0.275 122 P C -0.927 176.472 177.300 0.165 0.000 1.227 122 P CA -0.168 63.030 63.100 0.162 0.000 0.781 122 P CB 1.406 33.195 31.700 0.148 0.000 0.906 123 L N 2.150 123.470 121.223 0.162 0.000 2.295 123 L HA 0.664 4.997 4.340 -0.012 0.000 0.281 123 L C 0.338 177.260 176.870 0.087 0.000 1.018 123 L CA -0.652 54.259 54.840 0.119 0.000 0.841 123 L CB 1.276 43.401 42.059 0.110 0.000 1.218 123 L HN 0.361 nan 8.230 nan 0.000 0.424 124 A N 4.534 127.409 122.820 0.092 0.000 2.374 124 A HA 0.938 5.251 4.320 -0.012 0.000 0.317 124 A C -2.292 175.343 177.584 0.085 0.000 1.094 124 A CA -1.236 50.860 52.037 0.098 0.000 0.765 124 A CB 0.801 19.919 19.000 0.196 0.000 1.268 124 A HN 0.522 nan 8.150 nan 0.000 0.438 125 P HA 0.323 nan 4.420 nan 0.000 0.269 125 P C 0.457 177.810 177.300 0.089 0.000 1.215 125 P CA 0.103 63.247 63.100 0.074 0.000 0.780 125 P CB 0.474 32.222 31.700 0.080 0.000 0.898 126 G N -0.109 108.728 108.800 0.061 0.000 2.606 126 G HA2 0.432 4.385 3.960 -0.012 0.000 0.252 126 G HA3 0.432 4.385 3.960 -0.012 0.000 0.252 126 G C 0.459 175.393 174.900 0.056 0.000 1.206 126 G CA -0.205 44.928 45.100 0.054 0.000 0.861 126 G HN 0.972 nan 8.290 nan 0.000 0.561 134 S N 1.202 116.911 115.700 0.014 0.000 2.509 134 S HA 0.933 5.396 4.470 -0.012 0.000 0.297 134 S C -0.337 174.262 174.600 -0.002 0.000 1.118 134 S CA -0.310 57.891 58.200 0.002 0.000 1.074 134 S CB 1.438 64.632 63.200 -0.010 0.000 1.038 134 S HN 1.692 nan 8.310 nan 0.000 0.498 135 V N 1.534 121.435 119.914 -0.021 0.000 2.540 135 V HA 0.850 4.963 4.120 -0.012 0.000 0.302 135 V C 0.101 176.104 176.094 -0.152 0.000 1.035 135 V CA -0.835 61.434 62.300 -0.052 0.000 0.873 135 V CB 1.655 33.481 31.823 0.006 0.000 0.992 135 V HN 0.703 nan 8.190 nan 0.000 0.428 136 T N 6.674 121.135 114.554 -0.155 0.000 2.771 136 T HA 0.787 5.130 4.350 -0.012 0.000 0.281 136 T C -0.176 174.368 174.700 -0.260 0.000 0.982 136 T CA 0.004 61.990 62.100 -0.190 0.000 0.978 136 T CB 0.988 69.796 68.868 -0.100 0.000 0.930 136 T HN 0.598 nan 8.240 nan 0.000 0.447 137 L N 1.574 122.579 121.223 -0.364 0.000 2.267 137 L HA 0.986 5.319 4.340 -0.012 0.000 0.264 137 L C 0.676 177.430 176.870 -0.193 0.000 1.021 137 L CA -0.937 53.698 54.840 -0.342 0.000 0.861 137 L CB 1.960 43.698 42.059 -0.534 0.000 1.443 137 L HN 0.844 nan 8.230 nan 0.000 0.475 138 G N -1.089 107.749 108.800 0.063 0.000 2.451 138 G HA2 0.489 4.442 3.960 -0.012 0.000 0.292 138 G HA3 0.489 4.442 3.960 -0.012 0.000 0.292 138 G C -2.320 172.846 174.900 0.443 0.000 1.427 138 G CA -0.389 44.901 45.100 0.316 0.000 0.792 138 G HN 0.574 nan 8.290 nan 0.000 0.498 139 c N -0.158 118.682 118.600 0.401 0.000 2.535 139 c HA 0.663 5.226 4.570 -0.012 0.000 0.319 139 c C -0.406 173.793 174.090 0.181 0.000 1.171 139 c CA -0.611 55.844 56.329 0.210 0.000 1.394 139 c CB 0.759 43.293 42.510 0.039 0.000 1.990 139 c HN 0.797 nan 8.230 nan 0.000 0.466 140 L N 4.625 125.950 121.223 0.170 0.000 2.255 140 L HA 0.607 4.939 4.340 -0.012 0.000 0.289 140 L C -0.462 176.501 176.870 0.155 0.000 1.046 140 L CA 0.242 55.194 54.840 0.188 0.000 0.816 140 L CB 0.884 43.078 42.059 0.226 0.000 1.197 140 L HN 0.544 nan 8.230 nan 0.000 0.427 141 V N 6.075 126.071 119.914 0.136 0.000 2.334 141 V HA 0.422 4.535 4.120 -0.012 0.000 0.267 141 V C 0.329 176.570 176.094 0.245 0.000 1.040 141 V CA -0.550 61.803 62.300 0.088 0.000 0.866 141 V CB 0.607 32.423 31.823 -0.010 0.000 1.019 141 V HN 0.690 nan 8.190 nan 0.000 0.468 142 K N 2.501 123.021 120.400 0.199 0.000 2.295 142 K HA 0.676 4.989 4.320 -0.012 0.000 0.239 142 K C 0.754 177.490 176.600 0.227 0.000 0.991 142 K CA -0.242 56.197 56.287 0.253 0.000 0.845 142 K CB 1.886 34.573 32.500 0.311 0.000 1.197 142 K HN 0.879 nan 8.250 nan 0.000 0.441 143 G N 2.200 111.099 108.800 0.165 0.000 2.333 143 G HA2 -0.257 3.696 3.960 -0.012 0.000 0.296 143 G HA3 -0.257 3.696 3.960 -0.012 0.000 0.296 143 G C -0.839 174.152 174.900 0.151 0.000 1.059 143 G CA 1.028 46.196 45.100 0.113 0.000 1.050 143 G HN 0.556 nan 8.290 nan 0.000 0.508 144 Y N -2.029 118.304 120.300 0.056 0.000 2.545 144 Y HA 0.862 5.405 4.550 -0.012 0.000 0.348 144 Y C -0.796 175.264 175.900 0.266 0.000 1.002 144 Y CA -3.022 55.067 58.100 -0.019 0.000 1.039 144 Y CB 1.583 39.824 38.460 -0.365 0.000 1.271 144 Y HN 0.403 nan 8.280 nan 0.000 0.467 145 F N 4.206 124.294 119.950 0.230 0.000 2.650 145 F HA 0.663 5.184 4.527 -0.012 0.000 0.310 145 F C -2.865 173.202 175.800 0.444 0.000 1.112 145 F CA -2.057 56.133 58.000 0.316 0.000 0.986 145 F CB 2.516 41.618 39.000 0.170 0.000 1.285 145 F HN 0.444 nan 8.300 nan 0.000 0.440 146 P HA 0.162 nan 4.420 nan 0.000 0.293 146 P C -1.253 175.921 177.300 -0.209 0.000 1.304 146 P CA -0.291 62.282 63.100 -0.878 0.000 0.767 146 P CB 0.666 31.903 31.700 -0.772 0.000 1.247 147 E N 0.081 120.003 120.200 -0.464 0.000 2.480 147 E HA 0.353 4.696 4.350 -0.012 0.000 0.258 147 E C -0.643 175.877 176.600 -0.133 0.000 0.984 147 E CA 0.823 56.931 56.400 -0.487 0.000 0.930 147 E CB -1.325 27.881 29.700 -0.823 0.000 0.936 147 E HN 0.696 nan 8.360 nan 0.000 0.466 148 S N 2.488 118.213 115.700 0.041 0.000 3.810 148 S HA 0.252 4.715 4.470 -0.012 0.000 0.167 148 S C -1.045 173.575 174.600 0.033 0.000 0.781 148 S CA -0.253 57.945 58.200 -0.002 0.000 0.772 148 S CB -0.883 62.275 63.200 -0.070 0.000 0.986 148 S HN 0.378 nan 8.310 nan 0.000 0.666 149 V N 3.315 123.204 119.914 -0.041 0.000 2.540 149 V HA 0.827 4.940 4.120 -0.012 0.000 0.302 149 V C 0.256 176.291 176.094 -0.099 0.000 1.035 149 V CA -0.326 61.886 62.300 -0.147 0.000 0.873 149 V CB 1.966 33.501 31.823 -0.480 0.000 0.992 149 V HN 0.843 nan 8.190 nan 0.000 0.428 150 T N 4.454 118.953 114.554 -0.091 0.000 2.795 150 T HA 0.552 4.895 4.350 -0.012 0.000 0.282 150 T C -0.629 174.014 174.700 -0.095 0.000 0.980 150 T CA -0.343 61.714 62.100 -0.073 0.000 1.012 150 T CB 1.593 70.425 68.868 -0.060 0.000 0.936 150 T HN 0.499 nan 8.240 nan 0.000 0.457 151 V N 4.250 124.118 119.914 -0.078 0.000 2.525 151 V HA 0.691 4.804 4.120 -0.012 0.000 0.299 151 V C -0.712 175.326 176.094 -0.093 0.000 1.034 151 V CA -0.172 62.055 62.300 -0.122 0.000 0.863 151 V CB 1.661 33.420 31.823 -0.107 0.000 0.999 151 V HN 1.026 nan 8.190 nan 0.000 0.423 152 T N 4.985 119.436 114.554 -0.171 0.000 2.924 152 T HA 0.601 4.944 4.350 -0.012 0.000 0.291 152 T C -1.415 173.157 174.700 -0.213 0.000 1.045 152 T CA -0.270 61.785 62.100 -0.075 0.000 1.015 152 T CB 1.667 70.514 68.868 -0.035 0.000 1.103 152 T HN 0.687 nan 8.240 nan 0.000 0.496 153 W N 1.817 123.102 121.300 -0.025 0.000 2.393 153 W HA 0.584 5.237 4.660 -0.012 0.000 0.315 153 W C 0.080 176.592 176.519 -0.011 0.000 1.009 153 W CA -0.334 57.000 57.345 -0.018 0.000 1.313 153 W CB 0.621 30.064 29.460 -0.027 0.000 1.269 153 W HN 0.630 nan 8.180 nan 0.000 0.420 162 V N 3.829 123.542 119.914 -0.336 0.000 2.461 162 V HA 0.614 4.727 4.120 -0.012 0.000 0.275 162 V C -0.705 175.102 176.094 -0.479 0.000 1.047 162 V CA 0.004 62.117 62.300 -0.310 0.000 0.955 162 V CB 0.431 32.148 31.823 -0.176 0.000 0.988 162 V HN 0.545 nan 8.190 nan 0.000 0.471 163 H N 1.428 120.388 119.070 -0.183 0.000 2.600 163 H HA 0.591 5.139 4.556 -0.013 0.000 0.357 163 H C -0.278 174.789 175.328 -0.435 0.000 1.106 163 H CA -0.420 55.410 56.048 -0.363 0.000 1.193 163 H CB 1.854 31.304 29.762 -0.521 0.000 1.594 163 H HN 0.607 nan 8.280 nan 0.000 0.526 164 T N 3.988 118.338 114.554 -0.340 0.000 2.772 164 T HA 0.324 4.666 4.350 -0.012 0.000 0.288 164 T C -0.742 173.770 174.700 -0.313 0.000 0.994 164 T CA -0.652 61.318 62.100 -0.217 0.000 0.951 164 T CB 0.008 68.836 68.868 -0.066 0.000 0.933 164 T HN 0.237 nan 8.240 nan 0.000 0.447 165 F N 3.804 123.819 119.950 0.110 0.000 2.410 165 F HA 0.423 4.943 4.527 -0.011 0.000 0.349 165 F C -1.888 173.968 175.800 0.094 0.000 1.117 165 F CA -2.720 55.336 58.000 0.093 0.000 1.104 165 F CB 0.387 39.438 39.000 0.084 0.000 1.122 165 F HN 0.314 nan 8.300 nan 0.000 0.483 166 P HA 0.074 nan 4.420 nan 0.000 0.266 166 P C -0.634 176.786 177.300 0.200 0.000 1.193 166 P CA -0.160 63.042 63.100 0.171 0.000 0.770 166 P CB 0.499 32.283 31.700 0.140 0.000 0.836 167 A N 3.354 126.286 122.820 0.187 0.000 2.425 167 A HA 0.394 4.707 4.320 -0.012 0.000 0.249 167 A C -0.268 177.482 177.584 0.277 0.000 1.084 167 A CA -0.074 52.112 52.037 0.250 0.000 0.781 167 A CB -0.393 18.736 19.000 0.216 0.000 1.019 167 A HN 0.511 nan 8.150 nan 0.000 0.490 168 L N 1.768 123.147 121.223 0.261 0.000 2.346 168 L HA 0.350 4.683 4.340 -0.012 0.000 0.276 168 L C -0.427 176.501 176.870 0.097 0.000 1.006 168 L CA -0.932 54.015 54.840 0.178 0.000 0.817 168 L CB 1.759 43.880 42.059 0.102 0.000 1.272 168 L HN 0.631 nan 8.230 nan 0.000 0.421 169 L N 3.414 124.613 121.223 -0.041 0.000 2.462 169 L HA 0.195 4.528 4.340 -0.012 0.000 0.283 169 L C 0.735 177.497 176.870 -0.179 0.000 1.166 169 L CA 0.642 55.289 54.840 -0.321 0.000 0.964 169 L CB 0.400 42.259 42.059 -0.334 0.000 1.294 169 L HN 0.786 nan 8.230 nan 0.000 0.449 170 Q N 3.818 123.527 119.800 -0.152 0.000 2.837 170 Q HA 0.511 4.843 4.340 -0.012 0.000 0.235 170 Q C 1.217 177.160 176.000 -0.095 0.000 1.348 170 Q CA 0.378 56.132 55.803 -0.082 0.000 0.990 170 Q CB -0.921 27.795 28.738 -0.035 0.000 1.570 170 Q HN 1.218 nan 8.270 nan 0.000 0.575 171 S N -1.183 114.459 115.700 -0.096 0.000 3.358 171 S HA -0.002 4.461 4.470 -0.012 0.000 0.309 171 S C 1.615 176.148 174.600 -0.112 0.000 1.247 171 S CA 2.127 60.275 58.200 -0.087 0.000 0.961 171 S CB -1.672 61.494 63.200 -0.058 0.000 1.074 171 S HN 2.358 nan 8.310 nan 0.000 0.625 172 G N -2.729 105.975 108.800 -0.160 0.000 4.366 172 G HA2 0.544 4.497 3.960 -0.012 0.000 0.194 172 G HA3 0.544 4.497 3.960 -0.012 0.000 0.194 172 G C 0.498 175.243 174.900 -0.258 0.000 1.275 172 G CA 1.083 46.065 45.100 -0.198 0.000 0.847 172 G HN 1.860 nan 8.290 nan 0.000 0.299 173 L N 0.408 121.516 121.223 -0.191 0.000 2.492 173 L HA 0.950 5.282 4.340 -0.012 0.000 0.263 173 L C 0.042 176.745 176.870 -0.278 0.000 1.062 173 L CA -1.362 53.385 54.840 -0.154 0.000 0.817 173 L CB -0.327 41.699 42.059 -0.057 0.000 1.441 173 L HN 0.336 nan 8.230 nan 0.000 0.493 174 Y N -0.486 119.631 120.300 -0.306 0.000 2.361 174 Y HA 0.622 5.165 4.550 -0.012 0.000 0.332 174 Y C 0.463 176.150 175.900 -0.355 0.000 1.101 174 Y CA -0.361 57.461 58.100 -0.464 0.000 1.137 174 Y CB 1.985 39.906 38.460 -0.898 0.000 1.207 174 Y HN 0.609 nan 8.280 nan 0.000 0.463 175 T N 5.324 119.938 114.554 0.101 0.000 2.847 175 T HA 0.548 4.891 4.350 -0.012 0.000 0.291 175 T C -0.570 174.287 174.700 0.262 0.000 0.998 175 T CA -0.746 61.469 62.100 0.192 0.000 0.967 175 T CB 0.363 69.304 68.868 0.122 0.000 0.954 175 T HN 0.569 nan 8.240 nan 0.000 0.441 176 M N 1.196 121.002 119.600 0.344 0.000 2.775 176 M HA 0.945 5.418 4.480 -0.012 0.000 0.296 176 M C -0.711 175.741 176.300 0.253 0.000 1.248 176 M CA -0.652 54.826 55.300 0.298 0.000 0.800 176 M CB 1.919 34.712 32.600 0.322 0.000 1.765 176 M HN 0.379 nan 8.290 nan 0.000 0.472 177 S N -0.749 115.123 115.700 0.287 0.000 2.570 177 S HA 0.837 5.300 4.470 -0.012 0.000 0.270 177 S C -1.159 173.709 174.600 0.446 0.000 1.149 177 S CA -0.780 57.605 58.200 0.308 0.000 0.837 177 S CB 1.389 64.724 63.200 0.225 0.000 1.124 177 S HN 1.007 nan 8.310 nan 0.000 0.465 178 S N 0.681 116.627 115.700 0.411 0.000 2.541 178 S HA 0.851 5.314 4.470 -0.012 0.000 0.280 178 S C -0.714 174.166 174.600 0.468 0.000 1.112 178 S CA -0.312 58.145 58.200 0.429 0.000 0.925 178 S CB 1.396 64.832 63.200 0.393 0.000 1.067 178 S HN 1.357 nan 8.310 nan 0.000 0.479 179 S N 2.197 118.108 115.700 0.351 0.000 2.600 179 S HA 0.884 5.347 4.470 -0.012 0.000 0.300 179 S C -0.986 173.488 174.600 -0.210 0.000 1.087 179 S CA -0.726 57.559 58.200 0.141 0.000 0.965 179 S CB 1.604 64.961 63.200 0.262 0.000 1.089 179 S HN 1.003 nan 8.310 nan 0.000 0.496 180 V N 1.070 120.680 119.914 -0.507 0.000 2.808 180 V HA 0.686 4.799 4.120 -0.012 0.000 0.308 180 V C -1.254 174.581 176.094 -0.432 0.000 1.099 180 V CA -0.179 61.718 62.300 -0.672 0.000 0.920 180 V CB 2.314 33.297 31.823 -1.401 0.000 1.014 180 V HN 1.129 nan 8.190 nan 0.000 0.425 181 T N 6.227 120.613 114.554 -0.281 0.000 2.842 181 T HA 0.610 4.953 4.350 -0.012 0.000 0.308 181 T C -0.490 174.112 174.700 -0.163 0.000 1.041 181 T CA -0.290 61.698 62.100 -0.186 0.000 0.964 181 T CB 0.999 69.816 68.868 -0.085 0.000 0.972 181 T HN 0.992 nan 8.240 nan 0.000 0.460 182 V N 1.876 121.693 119.914 -0.162 0.000 2.960 182 V HA 0.788 4.901 4.120 -0.012 0.000 0.315 182 V C -2.928 173.150 176.094 -0.027 0.000 1.087 182 V CA -3.432 58.813 62.300 -0.092 0.000 0.982 182 V CB 1.363 33.132 31.823 -0.090 0.000 1.039 182 V HN 0.396 nan 8.190 nan 0.000 0.437 183 P HA 0.146 nan 4.420 nan 0.000 0.265 183 P C 0.874 178.226 177.300 0.086 0.000 1.193 183 P CA 0.347 63.469 63.100 0.037 0.000 0.765 183 P CB 0.728 32.449 31.700 0.034 0.000 0.823 184 S N 0.493 116.248 115.700 0.092 0.000 2.555 184 S HA -0.105 4.358 4.470 -0.012 0.000 0.230 184 S C 1.468 176.141 174.600 0.122 0.000 0.978 184 S CA 0.961 59.248 58.200 0.145 0.000 0.934 184 S CB -0.927 62.344 63.200 0.119 0.000 0.766 184 S HN 0.502 nan 8.310 nan 0.000 0.533 185 S N 0.293 116.044 115.700 0.085 0.000 2.501 185 S HA 0.175 4.638 4.470 -0.012 0.000 0.220 185 S C 1.758 176.401 174.600 0.071 0.000 0.997 185 S CA 0.685 58.921 58.200 0.060 0.000 0.919 185 S CB -1.129 62.095 63.200 0.040 0.000 0.778 185 S HN 0.669 nan 8.310 nan 0.000 0.523 186 T N -0.673 113.945 114.554 0.107 0.000 3.086 186 T HA 0.390 4.733 4.350 -0.012 0.000 0.250 186 T C -0.238 174.596 174.700 0.222 0.000 1.074 186 T CA -0.257 61.918 62.100 0.124 0.000 0.988 186 T CB -0.281 68.649 68.868 0.103 0.000 0.988 186 T HN 0.586 nan 8.240 nan 0.000 0.530 187 W N 1.729 123.035 121.300 0.010 0.000 3.439 187 W HA 0.491 5.145 4.660 -0.011 0.000 0.323 187 W C -2.813 173.716 176.519 0.017 0.000 1.174 187 W CA -2.093 55.263 57.345 0.017 0.000 1.224 187 W CB 2.146 31.615 29.460 0.016 0.000 1.348 187 W HN -0.187 nan 8.180 nan 0.000 0.498 188 P HA 0.249 nan 4.420 nan 0.000 0.221 188 P C 0.647 177.766 177.300 -0.301 0.000 1.854 188 P CA 0.518 63.116 63.100 -0.837 0.000 0.985 188 P CB 0.482 31.495 31.700 -1.144 0.000 1.711 189 S N 0.246 115.870 115.700 -0.126 0.000 2.357 189 S HA 0.071 4.533 4.470 -0.012 0.000 0.221 189 S C 1.429 176.019 174.600 -0.016 0.000 1.031 189 S CA 1.312 59.480 58.200 -0.055 0.000 0.982 189 S CB -0.494 62.698 63.200 -0.012 0.000 0.853 189 S HN 0.374 nan 8.310 nan 0.000 0.458 190 Q N 0.801 120.621 119.800 0.034 0.000 2.401 190 Q HA 0.649 4.981 4.340 -0.012 0.000 0.260 190 Q C -0.073 176.011 176.000 0.139 0.000 1.034 190 Q CA -0.219 55.624 55.803 0.067 0.000 0.737 190 Q CB -0.643 28.139 28.738 0.073 0.000 1.227 190 Q HN 0.885 nan 8.270 nan 0.000 0.488 191 T N 0.336 114.962 114.554 0.120 0.000 2.946 191 T HA 0.477 4.819 4.350 -0.012 0.000 0.311 191 T C 0.312 175.185 174.700 0.287 0.000 1.063 191 T CA 0.401 62.638 62.100 0.229 0.000 1.139 191 T CB 0.556 69.510 68.868 0.142 0.000 0.994 191 T HN 1.176 nan 8.240 nan 0.000 0.547 192 V N 3.242 123.405 119.914 0.416 0.000 2.667 192 V HA 0.764 4.877 4.120 -0.012 0.000 0.308 192 V C 0.044 176.334 176.094 0.326 0.000 1.048 192 V CA -0.273 62.224 62.300 0.330 0.000 0.928 192 V CB 2.156 34.159 31.823 0.299 0.000 1.004 192 V HN 1.111 nan 8.190 nan 0.000 0.444 193 T N 4.465 119.160 114.554 0.236 0.000 2.887 193 T HA 0.462 4.805 4.350 -0.012 0.000 0.288 193 T C -0.605 173.974 174.700 -0.201 0.000 1.021 193 T CA -0.372 61.764 62.100 0.060 0.000 1.000 193 T CB 1.226 70.103 68.868 0.015 0.000 1.034 193 T HN 1.036 nan 8.240 nan 0.000 0.467 194 c N 1.929 120.204 118.600 -0.543 0.000 2.322 194 c HA 0.874 5.437 4.570 -0.012 0.000 0.324 194 c C 0.319 174.104 174.090 -0.508 0.000 1.284 194 c CA -0.955 54.779 56.329 -0.991 0.000 1.606 194 c CB -0.238 41.301 42.510 -1.619 0.000 2.251 194 c HN 0.875 nan 8.230 nan 0.000 0.502 195 S N 3.307 118.754 115.700 -0.422 0.000 2.449 195 S HA 0.714 5.177 4.470 -0.012 0.000 0.310 195 S C -0.786 173.673 174.600 -0.235 0.000 1.096 195 S CA -0.535 57.513 58.200 -0.253 0.000 1.095 195 S CB 1.184 64.284 63.200 -0.167 0.000 1.007 195 S HN 0.938 nan 8.310 nan 0.000 0.474 196 V N 2.716 122.513 119.914 -0.195 0.000 2.357 196 V HA 0.736 4.849 4.120 -0.012 0.000 0.284 196 V C 0.262 176.278 176.094 -0.129 0.000 1.018 196 V CA -0.582 61.611 62.300 -0.178 0.000 0.841 196 V CB 0.951 32.654 31.823 -0.199 0.000 0.991 196 V HN 1.138 nan 8.190 nan 0.000 0.437 197 A N 3.894 126.649 122.820 -0.109 0.000 2.304 197 A HA 0.670 4.983 4.320 -0.012 0.000 0.323 197 A C -0.467 177.101 177.584 -0.026 0.000 1.195 197 A CA -0.437 51.562 52.037 -0.065 0.000 0.826 197 A CB 0.485 19.446 19.000 -0.064 0.000 1.184 197 A HN 0.944 nan 8.150 nan 0.000 0.496 198 H N 5.442 124.439 119.070 -0.123 0.000 2.866 198 H HA 0.277 4.825 4.556 -0.012 0.000 0.287 198 H C -2.181 173.111 175.328 -0.060 0.000 1.106 198 H CA -1.804 54.176 56.048 -0.114 0.000 1.396 198 H CB 2.101 31.791 29.762 -0.119 0.000 1.469 198 H HN 0.491 nan 8.280 nan 0.000 0.500 199 P HA -0.065 nan 4.420 nan 0.000 0.221 199 P C 1.188 178.359 177.300 -0.214 0.000 1.150 199 P CA 0.904 63.892 63.100 -0.187 0.000 0.800 199 P CB 0.401 32.011 31.700 -0.150 0.000 0.787 200 A N 1.178 123.765 122.820 -0.388 0.000 1.872 200 A HA -0.106 4.207 4.320 -0.012 0.000 0.214 200 A C 2.381 179.901 177.584 -0.108 0.000 1.187 200 A CA 2.115 54.003 52.037 -0.248 0.000 0.614 200 A CB -1.397 17.431 19.000 -0.286 0.000 0.826 200 A HN 0.365 nan 8.150 nan 0.000 0.442 201 S N -1.599 114.064 115.700 -0.062 0.000 2.522 201 S HA 0.103 4.566 4.470 -0.012 0.000 0.227 201 S C 0.880 175.511 174.600 0.050 0.000 0.986 201 S CA 1.014 59.277 58.200 0.105 0.000 0.929 201 S CB -0.350 63.031 63.200 0.301 0.000 0.769 201 S HN 1.291 nan 8.310 nan 0.000 0.529 202 S N 1.215 116.912 115.700 -0.005 0.000 3.749 202 S HA -0.146 4.317 4.470 -0.012 0.000 0.348 202 S C 0.108 174.713 174.600 0.009 0.000 1.045 202 S CA 0.768 58.963 58.200 -0.010 0.000 1.051 202 S CB -2.205 60.990 63.200 -0.008 0.000 0.898 202 S HN 1.206 nan 8.310 nan 0.000 0.472 203 T N -0.207 114.364 114.554 0.029 0.000 2.829 203 T HA 0.670 5.013 4.350 -0.012 0.000 0.280 203 T C -0.332 174.367 174.700 -0.001 0.000 0.999 203 T CA -0.049 62.064 62.100 0.021 0.000 0.983 203 T CB 1.931 70.823 68.868 0.039 0.000 0.968 203 T HN 0.366 nan 8.240 nan 0.000 0.446 204 T N 1.434 115.975 114.554 -0.021 0.000 2.812 204 T HA 0.612 4.955 4.350 -0.012 0.000 0.282 204 T C -1.114 173.554 174.700 -0.052 0.000 0.990 204 T CA -0.606 61.469 62.100 -0.042 0.000 0.960 204 T CB 1.144 69.987 68.868 -0.042 0.000 0.948 204 T HN 0.958 nan 8.240 nan 0.000 0.438 205 V N 4.986 124.854 119.914 -0.077 0.000 2.577 205 V HA 0.621 4.733 4.120 -0.012 0.000 0.303 205 V C -1.638 174.392 176.094 -0.107 0.000 1.042 205 V CA -0.736 61.512 62.300 -0.085 0.000 0.872 205 V CB 1.946 33.711 31.823 -0.097 0.000 0.998 205 V HN 0.939 nan 8.190 nan 0.000 0.423 206 D N 5.415 125.762 120.400 -0.088 0.000 2.349 206 D HA 0.434 5.067 4.640 -0.012 0.000 0.232 206 D C -0.709 175.544 176.300 -0.080 0.000 1.071 206 D CA -0.278 53.664 54.000 -0.096 0.000 0.832 206 D CB 2.072 42.831 40.800 -0.068 0.000 1.086 206 D HN 0.534 nan 8.370 nan 0.000 0.504 207 K N 1.032 121.370 120.400 -0.104 0.000 2.394 207 K HA 0.467 4.780 4.320 -0.012 0.000 0.260 207 K C -0.474 176.112 176.600 -0.023 0.000 0.967 207 K CA -0.653 55.599 56.287 -0.059 0.000 0.855 207 K CB 0.752 33.211 32.500 -0.069 0.000 1.101 207 K HN 0.309 nan 8.250 nan 0.000 0.433 208 K N 2.793 123.212 120.400 0.031 0.000 2.276 208 K HA 0.644 4.957 4.320 -0.012 0.000 0.285 208 K C -0.075 176.614 176.600 0.148 0.000 1.062 208 K CA 0.084 56.425 56.287 0.090 0.000 0.918 208 K CB 0.002 32.552 32.500 0.083 0.000 1.055 208 K HN 0.671 nan 8.250 nan 0.000 0.477 209 L N 1.092 122.455 121.223 0.233 0.000 2.380 209 L HA 0.800 5.132 4.340 -0.012 0.000 0.273 209 L C 0.605 177.711 176.870 0.393 0.000 1.138 209 L CA 0.112 55.138 54.840 0.309 0.000 0.832 209 L CB -0.366 41.897 42.059 0.340 0.000 1.124 209 L HN 1.227 nan 8.230 nan 0.000 0.454 210 E N 0.000 120.397 120.200 0.329 0.000 2.725 210 E HA 0.000 4.343 4.350 -0.012 0.000 0.291 210 E CA 0.000 56.551 56.400 0.252 0.000 0.976 210 E CB 0.000 29.778 29.700 0.130 0.000 0.812 210 E HN 0.000 nan 8.360 nan 0.000 0.440