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 1lz8_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 1 K CB 0.000 32.400 32.500 -0.167 0.000 1.064 2 V N 5.104 125.023 119.914 0.009 0.000 2.333 2 V HA 0.411 4.525 4.120 -0.011 0.000 0.274 2 V C -0.283 175.861 176.094 0.084 0.000 1.028 2 V CA -0.489 61.879 62.300 0.114 0.000 0.851 2 V CB 0.144 32.032 31.823 0.108 0.000 1.000 2 V HN 0.545 nan 8.190 nan 0.000 0.456 3 F N 2.519 122.507 119.950 0.065 0.000 2.406 3 F HA 0.577 5.107 4.527 0.005 0.000 0.327 3 F C 1.340 177.134 175.800 -0.010 0.000 1.153 3 F CA 0.436 58.423 58.000 -0.022 0.000 1.218 3 F CB 0.783 39.702 39.000 -0.135 0.000 1.215 3 F HN 0.545 nan 8.300 nan 0.000 0.570 4 G N 1.405 110.287 108.800 0.137 0.000 2.539 4 G HA2 0.187 4.140 3.960 -0.011 0.000 0.258 4 G HA3 0.187 4.140 3.960 -0.011 0.000 0.258 4 G C 0.798 175.626 174.900 -0.120 0.000 1.202 4 G CA -0.536 44.610 45.100 0.077 0.000 0.851 4 G HN 0.779 nan 8.290 nan 0.000 0.556 5 R N 0.006 120.431 120.500 -0.124 0.000 2.097 5 R HA -0.155 4.178 4.340 -0.011 0.000 0.236 5 R C 2.439 178.637 176.300 -0.170 0.000 1.135 5 R CA 2.341 58.288 56.100 -0.256 0.000 0.934 5 R CB -0.715 29.688 30.300 0.171 0.000 0.846 5 R HN 0.556 nan 8.270 nan 0.000 0.431 6 c N 0.546 119.127 118.600 -0.032 0.000 2.440 6 c HA -0.028 4.536 4.570 -0.011 0.000 0.278 6 c C 2.536 176.619 174.090 -0.012 0.000 1.295 6 c CA 0.673 56.995 56.329 -0.012 0.000 1.738 6 c CB -0.854 41.666 42.510 0.017 0.000 1.987 6 c HN 0.653 nan 8.230 nan 0.000 0.492 7 E N 0.604 120.816 120.200 0.019 0.000 2.085 7 E HA -0.249 4.094 4.350 -0.011 0.000 0.194 7 E C 2.013 178.676 176.600 0.105 0.000 0.994 7 E CA 1.138 57.600 56.400 0.103 0.000 0.801 7 E CB -0.147 29.654 29.700 0.169 0.000 0.743 7 E HN 0.535 nan 8.360 nan 0.000 0.453 8 L N 0.567 121.734 121.223 -0.093 0.000 2.109 8 L HA 0.017 4.351 4.340 -0.011 0.000 0.207 8 L C 2.227 178.919 176.870 -0.296 0.000 1.086 8 L CA 1.860 56.434 54.840 -0.443 0.000 0.760 8 L CB -0.592 41.024 42.059 -0.738 0.000 0.910 8 L HN 0.145 nan 8.230 nan 0.000 0.437 9 A N -0.243 122.467 122.820 -0.184 0.000 1.883 9 A HA -0.185 4.128 4.320 -0.011 0.000 0.217 9 A C 2.466 180.016 177.584 -0.057 0.000 1.186 9 A CA 2.026 54.011 52.037 -0.087 0.000 0.624 9 A CB -1.214 17.774 19.000 -0.020 0.000 0.822 9 A HN 0.557 nan 8.150 nan 0.000 0.444 10 A N -0.268 122.532 122.820 -0.033 0.000 1.877 10 A HA 0.152 4.466 4.320 -0.011 0.000 0.216 10 A C 2.524 180.110 177.584 0.003 0.000 1.186 10 A CA 2.199 54.235 52.037 -0.003 0.000 0.620 10 A CB -1.060 17.951 19.000 0.020 0.000 0.822 10 A HN 1.120 nan 8.150 nan 0.000 0.443 11 A N -0.741 122.081 122.820 0.005 0.000 1.933 11 A HA -0.111 4.202 4.320 -0.011 0.000 0.218 11 A C 2.255 179.871 177.584 0.054 0.000 1.175 11 A CA 1.808 53.882 52.037 0.063 0.000 0.628 11 A CB -0.520 18.484 19.000 0.007 0.000 0.814 11 A HN 0.535 nan 8.150 nan 0.000 0.444 12 M N -0.994 118.537 119.600 -0.115 0.000 2.175 12 M HA -0.132 4.341 4.480 -0.011 0.000 0.264 12 M C 2.267 178.510 176.300 -0.095 0.000 1.063 12 M CA 1.945 57.148 55.300 -0.162 0.000 1.119 12 M CB -0.214 32.256 32.600 -0.216 0.000 1.377 12 M HN 0.472 nan 8.290 nan 0.000 0.415 13 K N -0.023 120.346 120.400 -0.052 0.000 2.155 13 K HA -0.117 4.196 4.320 -0.011 0.000 0.203 13 K C 2.201 178.775 176.600 -0.044 0.000 1.052 13 K CA 0.897 57.162 56.287 -0.036 0.000 0.948 13 K CB 0.044 32.536 32.500 -0.014 0.000 0.728 13 K HN 0.101 nan 8.250 nan 0.000 0.448 14 R N 0.256 120.731 120.500 -0.042 0.000 2.105 14 R HA -0.117 4.216 4.340 -0.011 0.000 0.239 14 R C 0.939 177.089 176.300 -0.250 0.000 1.135 14 R CA 1.571 57.585 56.100 -0.143 0.000 0.967 14 R CB -0.326 29.897 30.300 -0.129 0.000 0.861 14 R HN 0.417 nan 8.270 nan 0.000 0.442 15 H N -1.551 117.450 119.070 -0.114 0.000 2.538 15 H HA 0.222 4.770 4.556 -0.013 0.000 0.286 15 H C 0.867 176.092 175.328 -0.171 0.000 1.035 15 H CA 0.595 56.559 56.048 -0.139 0.000 1.169 15 H CB 0.362 30.023 29.762 -0.169 0.000 1.417 15 H HN 0.461 nan 8.280 nan 0.000 0.567 16 G N 0.748 109.509 108.800 -0.066 0.000 2.147 16 G HA2 -0.291 3.662 3.960 -0.011 0.000 0.244 16 G HA3 -0.291 3.662 3.960 -0.011 0.000 0.244 16 G C 0.763 175.609 174.900 -0.091 0.000 1.005 16 G CA 0.455 45.525 45.100 -0.050 0.000 0.713 16 G HN 0.414 nan 8.290 nan 0.000 0.515 17 L N 1.228 122.324 121.223 -0.212 0.000 2.585 17 L HA 0.311 4.645 4.340 -0.011 0.000 0.226 17 L C 1.304 178.054 176.870 -0.200 0.000 1.113 17 L CA 0.622 55.207 54.840 -0.424 0.000 0.876 17 L CB 0.184 41.750 42.059 -0.821 0.000 1.072 17 L HN 0.473 nan 8.230 nan 0.000 0.468 18 D N -0.596 119.788 120.400 -0.026 0.000 2.343 18 D HA -0.093 4.541 4.640 -0.011 0.000 0.255 18 D C -0.092 176.305 176.300 0.163 0.000 1.187 18 D CA 0.015 54.078 54.000 0.106 0.000 0.875 18 D CB 0.447 41.293 40.800 0.077 0.000 1.136 18 D HN 0.149 nan 8.370 nan 0.000 0.469 19 N N 1.664 120.515 118.700 0.252 0.000 2.681 19 N HA -0.289 4.445 4.740 -0.011 0.000 0.250 19 N C -0.788 174.856 175.510 0.223 0.000 1.133 19 N CA 0.423 53.607 53.050 0.223 0.000 0.732 19 N CB -1.461 37.090 38.487 0.107 0.000 1.107 19 N HN 0.626 nan 8.380 nan 0.000 0.559 20 Y N 1.958 122.393 120.300 0.226 0.000 2.569 20 Y HA 0.029 4.573 4.550 -0.010 0.000 0.332 20 Y C 1.246 177.342 175.900 0.326 0.000 1.120 20 Y CA 0.410 58.618 58.100 0.180 0.000 1.416 20 Y CB 0.433 38.911 38.460 0.030 0.000 1.210 20 Y HN 0.070 nan 8.280 nan 0.000 0.528 21 R N 3.868 124.206 120.500 -0.271 0.000 3.758 21 R HA -0.216 4.118 4.340 -0.011 0.000 0.299 21 R C 1.016 177.331 176.300 0.026 0.000 1.182 21 R CA 0.968 57.052 56.100 -0.027 0.000 0.809 21 R CB -2.296 28.130 30.300 0.209 0.000 1.249 21 R HN 1.431 nan 8.270 nan 0.000 0.497 22 G N -1.379 107.404 108.800 -0.028 0.000 2.179 22 G HA2 -0.382 3.571 3.960 -0.011 0.000 0.260 22 G HA3 -0.382 3.571 3.960 -0.011 0.000 0.260 22 G C -0.152 174.630 174.900 -0.196 0.000 0.977 22 G CA 0.600 45.614 45.100 -0.143 0.000 0.641 22 G HN 0.396 nan 8.290 nan 0.000 0.533 23 Y N 2.437 122.801 120.300 0.106 0.000 2.367 23 Y HA 0.515 5.059 4.550 -0.011 0.000 0.342 23 Y C 1.283 177.282 175.900 0.166 0.000 0.979 23 Y CA -0.176 57.938 58.100 0.023 0.000 1.161 23 Y CB 1.125 39.421 38.460 -0.272 0.000 1.155 23 Y HN 0.375 nan 8.280 nan 0.000 0.503 24 S N 2.468 118.296 115.700 0.214 0.000 2.589 24 S HA -0.010 4.453 4.470 -0.011 0.000 0.265 24 S C 1.150 175.941 174.600 0.318 0.000 1.342 24 S CA -0.735 57.603 58.200 0.231 0.000 1.005 24 S CB 0.734 64.026 63.200 0.153 0.000 0.909 24 S HN 0.748 nan 8.310 nan 0.000 0.555 25 L N 2.493 123.891 121.223 0.292 0.000 2.081 25 L HA 0.069 4.403 4.340 -0.011 0.000 0.212 25 L C 2.473 179.495 176.870 0.254 0.000 1.080 25 L CA 2.444 57.466 54.840 0.302 0.000 0.754 25 L CB -1.600 40.560 42.059 0.170 0.000 0.893 25 L HN 1.014 nan 8.230 nan 0.000 0.433 26 G N -0.816 108.116 108.800 0.220 0.000 2.469 26 G HA2 -0.343 3.611 3.960 -0.011 0.000 0.220 26 G HA3 -0.343 3.611 3.960 -0.011 0.000 0.220 26 G C 1.534 176.549 174.900 0.192 0.000 1.136 26 G CA 0.914 46.165 45.100 0.253 0.000 0.759 26 G HN 0.476 nan 8.290 nan 0.000 0.562 27 N N 0.179 118.965 118.700 0.144 0.000 2.120 27 N HA -0.111 4.622 4.740 -0.011 0.000 0.188 27 N C 2.020 177.423 175.510 -0.178 0.000 1.024 27 N CA 1.247 54.338 53.050 0.068 0.000 0.852 27 N CB -0.294 38.170 38.487 -0.037 0.000 1.003 27 N HN 0.592 nan 8.380 nan 0.000 0.424 28 W N 1.236 122.489 121.300 -0.079 0.000 2.358 28 W HA -0.074 4.580 4.660 -0.011 0.000 0.303 28 W C 2.377 178.762 176.519 -0.225 0.000 1.208 28 W CA 0.199 57.407 57.345 -0.229 0.000 1.274 28 W CB -0.816 28.513 29.460 -0.218 0.000 1.138 28 W HN -0.188 nan 8.180 nan 0.000 0.515 29 V N -0.366 119.585 119.914 0.062 0.000 2.343 29 V HA -0.340 3.773 4.120 -0.011 0.000 0.247 29 V C 2.190 178.115 176.094 -0.282 0.000 1.051 29 V CA 1.731 64.010 62.300 -0.035 0.000 1.036 29 V CB -1.251 30.610 31.823 0.064 0.000 0.654 29 V HN 0.455 nan 8.190 nan 0.000 0.451 30 c N 0.390 118.670 118.600 -0.534 0.000 2.429 30 c HA -0.083 4.481 4.570 -0.011 0.000 0.277 30 c C 3.088 176.883 174.090 -0.493 0.000 1.262 30 c CA 0.890 56.614 56.329 -1.008 0.000 1.733 30 c CB -1.179 40.980 42.510 -0.585 0.000 2.010 30 c HN 0.579 nan 8.230 nan 0.000 0.483 31 A N 0.454 123.149 122.820 -0.208 0.000 1.877 31 A HA 0.101 4.415 4.320 -0.011 0.000 0.216 31 A C 2.503 179.971 177.584 -0.194 0.000 1.186 31 A CA 2.261 54.215 52.037 -0.138 0.000 0.620 31 A CB -1.257 17.535 19.000 -0.346 0.000 0.822 31 A HN 0.864 nan 8.150 nan 0.000 0.443 32 A N 0.088 122.798 122.820 -0.182 0.000 1.908 32 A HA -0.222 4.092 4.320 -0.011 0.000 0.218 32 A C 2.068 179.544 177.584 -0.179 0.000 1.181 32 A CA 2.541 54.532 52.037 -0.076 0.000 0.627 32 A CB -0.476 18.555 19.000 0.052 0.000 0.818 32 A HN 0.518 nan 8.150 nan 0.000 0.445 33 K N -0.874 119.234 120.400 -0.487 0.000 2.032 33 K HA -0.130 4.183 4.320 -0.011 0.000 0.209 33 K C 1.290 177.425 176.600 -0.776 0.000 1.048 33 K CA 1.952 57.573 56.287 -1.111 0.000 0.927 33 K CB -0.536 30.945 32.500 -1.699 0.000 0.712 33 K HN 0.376 nan 8.250 nan 0.000 0.441 34 F N 0.983 120.746 119.950 -0.312 0.000 2.569 34 F HA 0.142 4.663 4.527 -0.009 0.000 0.295 34 F C 2.055 177.798 175.800 -0.095 0.000 1.115 34 F CA 0.471 58.366 58.000 -0.175 0.000 1.450 34 F CB -0.077 38.844 39.000 -0.133 0.000 1.107 34 F HN 0.053 nan 8.300 nan 0.000 0.563 35 E N -0.182 120.051 120.200 0.056 0.000 2.076 35 E HA -0.080 4.264 4.350 -0.011 0.000 0.190 35 E C 1.954 178.578 176.600 0.040 0.000 0.979 35 E CA 1.663 58.110 56.400 0.078 0.000 0.807 35 E CB -0.304 29.448 29.700 0.087 0.000 0.761 35 E HN 0.403 nan 8.360 nan 0.000 0.454 36 S N -1.042 114.649 115.700 -0.014 0.000 2.817 36 S HA 0.114 4.577 4.470 -0.011 0.000 0.262 36 S C 0.495 175.071 174.600 -0.041 0.000 1.051 36 S CA 0.194 58.396 58.200 0.003 0.000 1.185 36 S CB 0.292 63.522 63.200 0.050 0.000 1.152 36 S HN 0.056 nan 8.310 nan 0.000 0.653 37 N N 1.036 119.623 118.700 -0.190 0.000 2.741 37 N HA -0.216 4.518 4.740 -0.011 0.000 0.250 37 N C -0.383 175.012 175.510 -0.193 0.000 1.115 37 N CA 1.033 53.892 53.050 -0.317 0.000 0.724 37 N CB -2.224 36.167 38.487 -0.160 0.000 1.090 37 N HN 0.621 nan 8.380 nan 0.000 0.558 38 F N -3.849 116.088 119.950 -0.021 0.000 2.746 38 F HA -0.238 4.282 4.527 -0.012 0.000 0.315 38 F C 0.729 176.601 175.800 0.119 0.000 0.666 38 F CA 0.523 58.542 58.000 0.032 0.000 1.381 38 F CB -2.164 36.877 39.000 0.069 0.000 1.739 38 F HN 0.351 nan 8.300 nan 0.000 0.322 39 N N 1.222 120.053 118.700 0.219 0.000 2.420 39 N HA 0.272 5.006 4.740 -0.011 0.000 0.249 39 N C 1.239 176.846 175.510 0.162 0.000 1.033 39 N CA 0.748 53.903 53.050 0.176 0.000 0.944 39 N CB 1.222 39.772 38.487 0.105 0.000 1.113 39 N HN 0.253 nan 8.380 nan 0.000 0.502 40 T N 0.723 115.390 114.554 0.188 0.000 3.007 40 T HA -0.105 4.238 4.350 -0.011 0.000 0.270 40 T C 0.896 175.669 174.700 0.122 0.000 1.107 40 T CA 1.184 63.380 62.100 0.160 0.000 1.118 40 T CB -0.050 68.929 68.868 0.185 0.000 0.889 40 T HN 0.574 nan 8.240 nan 0.000 0.506 41 Q N 0.764 120.626 119.800 0.104 0.000 2.222 41 Q HA 0.500 4.834 4.340 -0.011 0.000 0.206 41 Q C 0.486 176.534 176.000 0.079 0.000 0.877 41 Q CA -0.407 55.451 55.803 0.092 0.000 0.958 41 Q CB 0.405 29.185 28.738 0.070 0.000 1.075 41 Q HN 0.674 nan 8.270 nan 0.000 0.483 42 A N 1.755 124.620 122.820 0.075 0.000 2.520 42 A HA 0.272 4.585 4.320 -0.011 0.000 0.245 42 A C 0.428 178.021 177.584 0.014 0.000 1.072 42 A CA 0.268 52.333 52.037 0.045 0.000 0.761 42 A CB 0.079 19.107 19.000 0.048 0.000 1.004 42 A HN 0.230 nan 8.150 nan 0.000 0.499 43 T N 0.663 115.195 114.554 -0.037 0.000 2.900 43 T HA 0.716 5.060 4.350 -0.011 0.000 0.295 43 T C -0.892 173.724 174.700 -0.140 0.000 1.044 43 T CA -1.055 60.948 62.100 -0.161 0.000 0.995 43 T CB 1.546 70.293 68.868 -0.202 0.000 1.072 43 T HN 0.570 nan 8.240 nan 0.000 0.473 44 N N 0.971 119.564 118.700 -0.178 0.000 2.369 44 N HA 0.373 5.106 4.740 -0.011 0.000 0.287 44 N C -1.302 174.136 175.510 -0.119 0.000 1.067 44 N CA -0.744 52.245 53.050 -0.102 0.000 0.888 44 N CB 2.993 41.453 38.487 -0.046 0.000 1.616 44 N HN 0.610 nan 8.380 nan 0.000 0.482 45 R N 1.121 121.573 120.500 -0.080 0.000 2.390 45 R HA 0.312 4.646 4.340 -0.011 0.000 0.291 45 R C -0.374 175.906 176.300 -0.032 0.000 1.070 45 R CA -0.059 56.005 56.100 -0.059 0.000 1.014 45 R CB 0.315 30.590 30.300 -0.041 0.000 1.007 45 R HN 0.562 nan 8.270 nan 0.000 0.466 46 N N -0.143 118.544 118.700 -0.023 0.000 2.476 46 N HA 0.150 4.884 4.740 -0.011 0.000 0.276 46 N C 0.569 176.075 175.510 -0.007 0.000 1.204 46 N CA -0.217 52.829 53.050 -0.006 0.000 0.974 46 N CB 1.231 39.721 38.487 0.006 0.000 1.204 46 N HN 0.715 nan 8.380 nan 0.000 0.543 47 T N -2.554 111.999 114.554 -0.001 0.000 2.833 47 T HA -0.206 4.138 4.350 -0.011 0.000 0.269 47 T C 1.101 175.796 174.700 -0.008 0.000 1.054 47 T CA 1.409 63.507 62.100 -0.003 0.000 1.135 47 T CB -0.369 68.500 68.868 0.001 0.000 0.869 47 T HN 0.703 nan 8.240 nan 0.000 0.466 48 D N 1.153 121.547 120.400 -0.011 0.000 2.355 48 D HA 0.214 4.847 4.640 -0.011 0.000 0.218 48 D C 1.668 177.950 176.300 -0.031 0.000 1.004 48 D CA 0.705 54.692 54.000 -0.022 0.000 0.880 48 D CB -0.675 40.109 40.800 -0.026 0.000 0.911 48 D HN 0.640 nan 8.370 nan 0.000 0.528 49 G N -0.071 108.715 108.800 -0.024 0.000 2.179 49 G HA2 -0.254 3.699 3.960 -0.011 0.000 0.220 49 G HA3 -0.254 3.699 3.960 -0.011 0.000 0.220 49 G C 0.430 175.318 174.900 -0.020 0.000 0.990 49 G CA 0.323 45.410 45.100 -0.022 0.000 0.646 49 G HN 0.772 nan 8.290 nan 0.000 0.517 50 S N -0.455 115.231 115.700 -0.024 0.000 2.655 50 S HA 0.785 5.248 4.470 -0.011 0.000 0.265 50 S C 0.015 174.617 174.600 0.005 0.000 1.240 50 S CA 0.577 58.773 58.200 -0.006 0.000 0.986 50 S CB 2.046 65.234 63.200 -0.021 0.000 0.985 50 S HN 0.684 nan 8.310 nan 0.000 0.562 51 T N 0.985 115.563 114.554 0.041 0.000 2.909 51 T HA 0.507 4.850 4.350 -0.011 0.000 0.299 51 T C -1.703 172.936 174.700 -0.102 0.000 1.073 51 T CA -0.680 61.362 62.100 -0.097 0.000 0.999 51 T CB 1.538 70.279 68.868 -0.211 0.000 1.098 51 T HN 0.611 nan 8.240 nan 0.000 0.477 52 D N 1.112 121.386 120.400 -0.211 0.000 2.168 52 D HA 0.518 5.152 4.640 -0.011 0.000 0.246 52 D C -1.038 175.113 176.300 -0.248 0.000 1.050 52 D CA -0.008 53.954 54.000 -0.064 0.000 0.857 52 D CB 1.094 41.907 40.800 0.021 0.000 1.169 52 D HN 0.399 nan 8.370 nan 0.000 0.453 53 Y N 0.195 120.558 120.300 0.104 0.000 2.442 53 Y HA 0.534 5.077 4.550 -0.013 0.000 0.344 53 Y C 1.000 176.954 175.900 0.090 0.000 0.976 53 Y CA -0.362 57.790 58.100 0.086 0.000 1.040 53 Y CB 2.297 40.804 38.460 0.078 0.000 1.228 53 Y HN 0.634 nan 8.280 nan 0.000 0.451 54 G N 1.481 110.407 108.800 0.211 0.000 2.660 54 G HA2 -0.253 3.700 3.960 -0.011 0.000 0.215 54 G HA3 -0.253 3.700 3.960 -0.011 0.000 0.215 54 G C 0.663 175.634 174.900 0.118 0.000 1.345 54 G CA -0.183 45.011 45.100 0.156 0.000 0.877 54 G HN 1.081 nan 8.290 nan 0.000 0.549 55 I N -2.069 118.553 120.570 0.087 0.000 2.454 55 I HA 0.164 4.327 4.170 -0.011 0.000 0.254 55 I C 1.887 178.028 176.117 0.041 0.000 1.156 55 I CA 1.685 63.019 61.300 0.057 0.000 1.433 55 I CB -0.266 37.729 38.000 -0.008 0.000 1.082 55 I HN 0.288 nan 8.210 nan 0.000 0.432 56 L N 1.076 122.339 121.223 0.067 0.000 3.066 56 L HA 0.271 4.604 4.340 -0.011 0.000 0.265 56 L C -0.116 176.952 176.870 0.330 0.000 1.232 56 L CA -0.285 54.619 54.840 0.107 0.000 1.031 56 L CB 0.065 42.150 42.059 0.044 0.000 1.379 56 L HN 0.204 nan 8.230 nan 0.000 0.563 57 Q N 1.464 121.402 119.800 0.229 0.000 2.429 57 Q HA -0.180 4.154 4.340 -0.011 0.000 0.365 57 Q C -0.287 175.887 176.000 0.289 0.000 1.384 57 Q CA 1.109 57.049 55.803 0.230 0.000 1.089 57 Q CB -1.349 27.508 28.738 0.197 0.000 1.264 57 Q HN 0.516 nan 8.270 nan 0.000 0.342 58 I N 1.171 121.916 120.570 0.293 0.000 2.342 58 I HA 0.130 4.294 4.170 -0.011 0.000 0.291 58 I C 1.122 177.454 176.117 0.357 0.000 1.010 58 I CA -0.158 61.310 61.300 0.280 0.000 1.308 58 I CB 0.900 39.038 38.000 0.231 0.000 1.400 58 I HN 0.235 nan 8.210 nan 0.000 0.488 59 N N 3.255 122.192 118.700 0.395 0.000 2.499 59 N HA 0.039 4.773 4.740 -0.011 0.000 0.281 59 N C 1.139 176.850 175.510 0.336 0.000 1.098 59 N CA -0.289 52.970 53.050 0.348 0.000 0.979 59 N CB 1.024 39.688 38.487 0.295 0.000 1.121 59 N HN 0.691 nan 8.380 nan 0.000 0.466 60 S N 2.711 118.563 115.700 0.253 0.000 2.515 60 S HA -0.108 4.355 4.470 -0.011 0.000 0.231 60 S C 1.782 176.349 174.600 -0.056 0.000 0.987 60 S CA 0.250 58.532 58.200 0.137 0.000 0.936 60 S CB -0.034 63.284 63.200 0.197 0.000 0.766 60 S HN 0.677 nan 8.310 nan 0.000 0.528 61 R N 0.318 120.734 120.500 -0.140 0.000 2.120 61 R HA 0.017 4.351 4.340 -0.011 0.000 0.234 61 R C 1.109 176.925 176.300 -0.807 0.000 1.123 61 R CA 1.789 57.601 56.100 -0.480 0.000 0.975 61 R CB -0.370 29.631 30.300 -0.498 0.000 0.866 61 R HN 0.655 nan 8.270 nan 0.000 0.446 62 W N -3.308 117.759 121.300 -0.388 0.000 3.097 62 W HA 0.260 4.913 4.660 -0.012 0.000 0.245 62 W C 1.178 177.202 176.519 -0.826 0.000 1.120 62 W CA -0.621 56.246 57.345 -0.797 0.000 1.468 62 W CB -0.146 28.349 29.460 -1.608 0.000 0.851 62 W HN -0.015 nan 8.180 nan 0.000 0.692 63 W N -0.077 121.330 121.300 0.179 0.000 2.735 63 W HA 0.267 4.921 4.660 -0.011 0.000 0.264 63 W C 0.748 177.298 176.519 0.051 0.000 1.233 63 W CA 0.095 57.508 57.345 0.113 0.000 1.408 63 W CB -0.188 29.332 29.460 0.100 0.000 1.038 63 W HN -0.309 nan 8.180 nan 0.000 0.603 64 c N -0.541 118.166 118.600 0.180 0.000 3.090 64 c HA 0.657 5.220 4.570 -0.011 0.000 0.305 64 c C -0.645 173.438 174.090 -0.012 0.000 1.292 64 c CA -1.378 54.990 56.329 0.065 0.000 1.482 64 c CB 0.944 43.463 42.510 0.015 0.000 1.897 64 c HN 0.169 nan 8.230 nan 0.000 0.469 65 N N 0.946 119.617 118.700 -0.048 0.000 2.422 65 N HA 0.480 5.214 4.740 -0.011 0.000 0.266 65 N C 0.123 175.576 175.510 -0.096 0.000 1.007 65 N CA -0.032 52.982 53.050 -0.060 0.000 0.941 65 N CB 0.980 39.440 38.487 -0.046 0.000 1.115 65 N HN 0.858 nan 8.380 nan 0.000 0.492 66 D N 2.073 122.433 120.400 -0.067 0.000 2.500 66 D HA 0.201 4.834 4.640 -0.011 0.000 0.217 66 D C 1.097 177.390 176.300 -0.011 0.000 1.159 66 D CA 0.185 54.152 54.000 -0.054 0.000 0.828 66 D CB -0.273 40.535 40.800 0.014 0.000 1.039 66 D HN 0.673 nan 8.370 nan 0.000 0.512 67 G N 2.016 110.804 108.800 -0.020 0.000 2.184 67 G HA2 -0.386 3.567 3.960 -0.011 0.000 0.264 67 G HA3 -0.386 3.567 3.960 -0.011 0.000 0.264 67 G C 0.935 175.830 174.900 -0.008 0.000 0.975 67 G CA 0.515 45.606 45.100 -0.015 0.000 0.642 67 G HN 0.659 nan 8.290 nan 0.000 0.536 68 R N -0.946 119.554 120.500 0.000 0.000 2.569 68 R HA 0.415 4.748 4.340 -0.011 0.000 0.422 68 R C -0.363 175.932 176.300 -0.007 0.000 0.980 68 R CA 0.303 56.405 56.100 0.002 0.000 1.164 68 R CB 0.070 30.383 30.300 0.020 0.000 1.520 68 R HN 0.165 nan 8.270 nan 0.000 0.567 69 T N 2.913 117.452 114.554 -0.024 0.000 2.963 69 T HA 0.365 4.708 4.350 -0.011 0.000 0.343 69 T C -2.643 172.008 174.700 -0.082 0.000 1.146 69 T CA -1.579 60.491 62.100 -0.050 0.000 1.016 69 T CB 1.763 70.598 68.868 -0.055 0.000 1.046 69 T HN -0.021 nan 8.240 nan 0.000 0.496 70 P HA 0.308 nan 4.420 nan 0.000 0.267 70 P C 1.117 178.345 177.300 -0.119 0.000 1.205 70 P CA 0.794 63.845 63.100 -0.083 0.000 0.765 70 P CB 0.505 32.168 31.700 -0.062 0.000 0.828 71 G N 1.814 110.543 108.800 -0.119 0.000 2.179 71 G HA2 -0.244 3.709 3.960 -0.011 0.000 0.260 71 G HA3 -0.244 3.709 3.960 -0.011 0.000 0.260 71 G C 0.459 175.229 174.900 -0.218 0.000 0.977 71 G CA 0.334 45.347 45.100 -0.144 0.000 0.641 71 G HN 0.781 nan 8.290 nan 0.000 0.533 72 S N -0.300 115.262 115.700 -0.230 0.000 2.655 72 S HA 0.844 5.307 4.470 -0.011 0.000 0.265 72 S C 0.544 174.988 174.600 -0.260 0.000 1.240 72 S CA -0.434 57.567 58.200 -0.331 0.000 0.986 72 S CB 1.830 64.865 63.200 -0.276 0.000 0.985 72 S HN 0.488 nan 8.310 nan 0.000 0.562 73 R N 0.435 120.752 120.500 -0.305 0.000 2.923 73 R HA 0.493 4.827 4.340 -0.011 0.000 0.252 73 R C -0.925 175.302 176.300 -0.122 0.000 1.130 73 R CA -0.818 55.178 56.100 -0.174 0.000 1.043 73 R CB 0.440 30.676 30.300 -0.107 0.000 1.205 73 R HN 0.794 nan 8.270 nan 0.000 0.495 74 N N 1.215 119.880 118.700 -0.059 0.000 2.752 74 N HA 0.182 4.916 4.740 -0.011 0.000 0.260 74 N C 0.047 175.583 175.510 0.042 0.000 1.562 74 N CA -0.028 53.019 53.050 -0.005 0.000 0.788 74 N CB 0.157 38.639 38.487 -0.009 0.000 1.192 74 N HN 0.522 nan 8.380 nan 0.000 0.503 75 L N -0.481 120.782 121.223 0.066 0.000 2.395 75 L HA 0.081 4.414 4.340 -0.011 0.000 0.218 75 L C 1.366 178.377 176.870 0.234 0.000 1.130 75 L CA 0.524 55.441 54.840 0.129 0.000 0.826 75 L CB 0.001 42.097 42.059 0.061 0.000 0.941 75 L HN 0.449 nan 8.230 nan 0.000 0.451 76 c N 0.028 118.793 118.600 0.275 0.000 2.618 76 c HA 0.101 4.665 4.570 -0.011 0.000 0.264 76 c C 0.896 175.048 174.090 0.103 0.000 1.334 76 c CA -0.602 55.844 56.329 0.196 0.000 1.731 76 c CB -1.329 41.298 42.510 0.195 0.000 1.852 76 c HN 0.620 nan 8.230 nan 0.000 0.566 77 N N 1.703 120.454 118.700 0.084 0.000 2.696 77 N HA -0.186 4.547 4.740 -0.011 0.000 0.256 77 N C -0.652 174.874 175.510 0.028 0.000 1.031 77 N CA 1.509 54.586 53.050 0.045 0.000 0.730 77 N CB -1.474 37.036 38.487 0.038 0.000 0.894 77 N HN 0.767 nan 8.380 nan 0.000 0.544 78 I N -4.393 116.190 120.570 0.023 0.000 2.918 78 I HA 0.603 4.766 4.170 -0.011 0.000 0.301 78 I C -2.803 173.297 176.117 -0.029 0.000 1.312 78 I CA -2.367 58.933 61.300 -0.000 0.000 1.007 78 I CB 2.809 40.811 38.000 0.003 0.000 1.281 78 I HN -0.293 nan 8.210 nan 0.000 0.440 79 P HA 0.151 nan 4.420 nan 0.000 0.271 79 P C 0.485 177.692 177.300 -0.156 0.000 1.216 79 P CA -0.188 62.858 63.100 -0.090 0.000 0.776 79 P CB 1.036 32.693 31.700 -0.072 0.000 0.881 80 c N 1.544 119.971 118.600 -0.288 0.000 2.419 80 c HA -0.130 4.433 4.570 -0.011 0.000 0.281 80 c C 2.922 176.736 174.090 -0.461 0.000 1.336 80 c CA 1.690 57.672 56.329 -0.578 0.000 1.770 80 c CB -1.850 39.880 42.510 -1.300 0.000 1.929 80 c HN 0.724 nan 8.230 nan 0.000 0.509 81 S N 2.060 117.592 115.700 -0.281 0.000 2.420 81 S HA -0.177 4.287 4.470 -0.011 0.000 0.237 81 S C 1.917 176.489 174.600 -0.046 0.000 1.023 81 S CA 1.483 59.621 58.200 -0.102 0.000 0.991 81 S CB -0.514 62.655 63.200 -0.052 0.000 0.792 81 S HN 0.653 nan 8.310 nan 0.000 0.488 82 A N 1.663 124.448 122.820 -0.058 0.000 2.024 82 A HA 0.169 4.482 4.320 -0.011 0.000 0.220 82 A C 2.140 179.719 177.584 -0.008 0.000 1.164 82 A CA 1.236 53.258 52.037 -0.026 0.000 0.643 82 A CB -0.758 18.225 19.000 -0.029 0.000 0.806 82 A HN 0.605 nan 8.150 nan 0.000 0.451 83 L N -0.761 120.459 121.223 -0.006 0.000 2.610 83 L HA 0.087 4.421 4.340 -0.011 0.000 0.232 83 L C 1.183 178.105 176.870 0.087 0.000 1.149 83 L CA 0.166 55.032 54.840 0.044 0.000 0.872 83 L CB -0.099 42.012 42.059 0.087 0.000 0.992 83 L HN 0.360 nan 8.230 nan 0.000 0.447 84 L N -1.997 119.275 121.223 0.081 0.000 2.766 84 L HA 0.179 4.513 4.340 -0.011 0.000 0.242 84 L C 1.204 178.120 176.870 0.076 0.000 1.136 84 L CA -0.167 54.736 54.840 0.104 0.000 0.933 84 L CB 0.389 42.520 42.059 0.121 0.000 1.241 84 L HN 0.043 nan 8.230 nan 0.000 0.522 85 S N 0.168 115.901 115.700 0.055 0.000 2.573 85 S HA -0.012 4.451 4.470 -0.011 0.000 0.277 85 S C 1.561 176.202 174.600 0.068 0.000 1.346 85 S CA 0.231 58.459 58.200 0.046 0.000 1.034 85 S CB 1.044 64.259 63.200 0.026 0.000 0.879 85 S HN 0.413 nan 8.310 nan 0.000 0.528 86 S N 1.841 117.574 115.700 0.054 0.000 2.447 86 S HA -0.049 4.414 4.470 -0.011 0.000 0.233 86 S C 0.490 175.159 174.600 0.114 0.000 1.006 86 S CA 0.476 58.714 58.200 0.063 0.000 0.957 86 S CB -0.252 62.943 63.200 -0.008 0.000 0.773 86 S HN 0.792 nan 8.310 nan 0.000 0.507 87 D N 1.987 122.432 120.400 0.075 0.000 2.347 87 D HA 0.183 4.816 4.640 -0.011 0.000 0.235 87 D C 1.042 177.333 176.300 -0.014 0.000 1.149 87 D CA -0.547 53.487 54.000 0.057 0.000 0.850 87 D CB 0.928 41.752 40.800 0.040 0.000 1.061 87 D HN 0.467 nan 8.370 nan 0.000 0.487 88 I N 1.091 121.600 120.570 -0.101 0.000 3.550 88 I HA -0.032 4.131 4.170 -0.011 0.000 0.295 88 I C 1.185 177.084 176.117 -0.364 0.000 1.291 88 I CA -0.138 61.022 61.300 -0.233 0.000 1.298 88 I CB -0.238 37.546 38.000 -0.360 0.000 1.026 88 I HN 0.076 nan 8.210 nan 0.000 0.491 89 T N 1.829 116.169 114.554 -0.356 0.000 2.699 89 T HA -0.179 4.165 4.350 -0.011 0.000 0.268 89 T C 2.081 176.691 174.700 -0.150 0.000 1.036 89 T CA 1.983 63.928 62.100 -0.257 0.000 1.147 89 T CB -0.172 68.672 68.868 -0.040 0.000 0.862 89 T HN 0.666 nan 8.240 nan 0.000 0.446 90 A N 0.796 123.556 122.820 -0.100 0.000 1.970 90 A HA 0.038 4.351 4.320 -0.011 0.000 0.216 90 A C 2.591 180.129 177.584 -0.078 0.000 1.170 90 A CA 1.420 53.417 52.037 -0.067 0.000 0.645 90 A CB -0.574 18.405 19.000 -0.035 0.000 0.816 90 A HN 0.411 nan 8.150 nan 0.000 0.447 91 S N -0.336 115.306 115.700 -0.096 0.000 2.368 91 S HA -0.118 4.345 4.470 -0.011 0.000 0.224 91 S C 1.912 176.414 174.600 -0.162 0.000 1.029 91 S CA 1.434 59.580 58.200 -0.091 0.000 0.988 91 S CB -0.361 62.790 63.200 -0.082 0.000 0.838 91 S HN 0.343 nan 8.310 nan 0.000 0.462 92 V N 2.927 122.691 119.914 -0.250 0.000 2.343 92 V HA -0.162 3.951 4.120 -0.011 0.000 0.247 92 V C 2.047 177.956 176.094 -0.309 0.000 1.051 92 V CA 1.601 63.696 62.300 -0.342 0.000 1.036 92 V CB -0.749 30.853 31.823 -0.368 0.000 0.654 92 V HN 0.415 nan 8.190 nan 0.000 0.451 93 N N -0.840 117.735 118.700 -0.209 0.000 2.270 93 N HA -0.138 4.596 4.740 -0.011 0.000 0.181 93 N C 1.781 177.197 175.510 -0.156 0.000 1.016 93 N CA 1.543 54.484 53.050 -0.181 0.000 0.870 93 N CB -0.786 37.643 38.487 -0.098 0.000 0.979 93 N HN 0.540 nan 8.380 nan 0.000 0.431 94 c N 0.837 119.369 118.600 -0.114 0.000 2.457 94 c HA 0.177 4.740 4.570 -0.011 0.000 0.278 94 c C 2.718 176.708 174.090 -0.166 0.000 1.309 94 c CA 0.902 57.176 56.329 -0.091 0.000 1.735 94 c CB -1.181 41.317 42.510 -0.021 0.000 1.992 94 c HN 0.459 nan 8.230 nan 0.000 0.493 95 A N 0.445 123.190 122.820 -0.126 0.000 1.940 95 A HA -0.201 4.112 4.320 -0.011 0.000 0.219 95 A C 2.184 179.712 177.584 -0.094 0.000 1.176 95 A CA 1.862 53.900 52.037 0.002 0.000 0.631 95 A CB -0.581 18.384 19.000 -0.059 0.000 0.814 95 A HN 0.766 nan 8.150 nan 0.000 0.446 96 K N -0.188 120.014 120.400 -0.331 0.000 2.063 96 K HA -0.151 4.163 4.320 -0.011 0.000 0.208 96 K C 2.054 178.613 176.600 -0.069 0.000 1.048 96 K CA 1.584 57.619 56.287 -0.420 0.000 0.928 96 K CB -0.164 31.864 32.500 -0.786 0.000 0.713 96 K HN 0.420 nan 8.250 nan 0.000 0.442 97 K N 0.711 121.047 120.400 -0.106 0.000 2.057 97 K HA -0.093 4.221 4.320 -0.011 0.000 0.207 97 K C 2.153 178.634 176.600 -0.198 0.000 1.049 97 K CA 1.180 57.429 56.287 -0.062 0.000 0.931 97 K CB -0.142 32.349 32.500 -0.015 0.000 0.714 97 K HN 0.136 nan 8.250 nan 0.000 0.440 98 I N 0.408 120.686 120.570 -0.486 0.000 2.179 98 I HA -0.235 3.928 4.170 -0.011 0.000 0.242 98 I C 2.288 178.228 176.117 -0.294 0.000 1.088 98 I CA 0.889 61.710 61.300 -0.798 0.000 1.357 98 I CB -0.184 37.166 38.000 -1.084 0.000 1.051 98 I HN -0.048 nan 8.210 nan 0.000 0.409 99 V N -0.084 119.849 119.914 0.031 0.000 3.141 99 V HA -0.143 3.970 4.120 -0.011 0.000 0.265 99 V C 1.932 178.116 176.094 0.150 0.000 1.126 99 V CA 1.674 64.068 62.300 0.157 0.000 1.141 99 V CB -0.154 31.931 31.823 0.438 0.000 0.743 99 V HN 0.350 nan 8.190 nan 0.000 0.492 100 S N -0.585 115.197 115.700 0.138 0.000 2.575 100 S HA -0.003 4.461 4.470 -0.011 0.000 0.215 100 S C 1.330 175.973 174.600 0.072 0.000 0.966 100 S CA 0.555 58.832 58.200 0.129 0.000 0.911 100 S CB 0.003 63.303 63.200 0.167 0.000 0.780 100 S HN 0.700 nan 8.310 nan 0.000 0.514 101 D N 0.789 121.211 120.400 0.037 0.000 2.317 101 D HA 0.149 4.783 4.640 -0.011 0.000 0.211 101 D C 1.475 177.785 176.300 0.016 0.000 0.966 101 D CA 1.108 55.135 54.000 0.046 0.000 0.876 101 D CB 0.087 40.932 40.800 0.075 0.000 0.927 101 D HN 0.450 nan 8.370 nan 0.000 0.519 102 G N -0.503 108.306 108.800 0.015 0.000 3.675 102 G HA2 -0.180 3.773 3.960 -0.011 0.000 0.206 102 G HA3 -0.180 3.773 3.960 -0.011 0.000 0.206 102 G C 0.650 175.562 174.900 0.020 0.000 1.086 102 G CA -0.297 44.810 45.100 0.012 0.000 0.894 102 G HN 0.129 nan 8.290 nan 0.000 0.412 103 N N 1.897 120.600 118.700 0.006 0.000 2.275 103 N HA 0.408 5.141 4.740 -0.011 0.000 0.236 103 N C 1.456 176.980 175.510 0.024 0.000 1.154 103 N CA 1.146 54.208 53.050 0.021 0.000 0.866 103 N CB 0.838 39.329 38.487 0.006 0.000 1.093 103 N HN 1.046 nan 8.380 nan 0.000 0.515 104 G N 1.885 110.706 108.800 0.034 0.000 2.634 104 G HA2 -0.373 3.580 3.960 -0.011 0.000 0.309 104 G HA3 -0.373 3.580 3.960 -0.011 0.000 0.309 104 G C 0.913 175.668 174.900 -0.242 0.000 1.265 104 G CA 0.575 45.688 45.100 0.022 0.000 0.998 104 G HN 0.309 nan 8.290 nan 0.000 0.551 105 M N 1.499 120.677 119.600 -0.703 0.000 2.595 105 M HA 0.058 4.531 4.480 -0.011 0.000 0.248 105 M C 2.068 178.206 176.300 -0.271 0.000 1.119 105 M CA 0.404 55.135 55.300 -0.948 0.000 1.079 105 M CB -0.267 30.811 32.600 -2.537 0.000 1.472 105 M HN 0.468 nan 8.290 nan 0.000 0.501 106 N N 1.136 119.835 118.700 -0.002 0.000 2.443 106 N HA -0.097 4.636 4.740 -0.011 0.000 0.184 106 N C 1.651 177.230 175.510 0.116 0.000 1.037 106 N CA 1.144 54.347 53.050 0.255 0.000 0.896 106 N CB -0.066 38.550 38.487 0.215 0.000 0.959 106 N HN 0.347 nan 8.380 nan 0.000 0.442 107 A N 0.855 123.639 122.820 -0.059 0.000 1.986 107 A HA -0.143 4.170 4.320 -0.011 0.000 0.220 107 A C 0.777 178.205 177.584 -0.259 0.000 1.171 107 A CA 0.728 52.611 52.037 -0.257 0.000 0.640 107 A CB -0.414 18.230 19.000 -0.593 0.000 0.811 107 A HN 0.333 nan 8.150 nan 0.000 0.451 108 W N 0.539 121.840 121.300 0.001 0.000 2.433 108 W HA 0.358 5.012 4.660 -0.011 0.000 0.331 108 W C 0.743 177.343 176.519 0.135 0.000 1.110 108 W CA -0.763 56.619 57.345 0.062 0.000 1.450 108 W CB 0.479 29.957 29.460 0.031 0.000 1.348 108 W HN 0.030 nan 8.180 nan 0.000 0.415 109 V N 3.698 123.752 119.914 0.232 0.000 2.324 109 V HA -0.356 3.757 4.120 -0.011 0.000 0.250 109 V C 2.352 178.549 176.094 0.171 0.000 1.060 109 V CA 2.663 65.067 62.300 0.174 0.000 1.042 109 V CB -1.043 30.843 31.823 0.105 0.000 0.650 109 V HN 0.684 nan 8.190 nan 0.000 0.450 110 A N -1.105 121.832 122.820 0.194 0.000 1.933 110 A HA -0.271 4.043 4.320 -0.011 0.000 0.218 110 A C 1.949 179.621 177.584 0.145 0.000 1.175 110 A CA 1.798 53.912 52.037 0.128 0.000 0.628 110 A CB -0.863 18.231 19.000 0.156 0.000 0.814 110 A HN 0.765 nan 8.150 nan 0.000 0.444 111 W N 0.734 122.082 121.300 0.080 0.000 2.388 111 W HA -0.158 4.494 4.660 -0.012 0.000 0.294 111 W C 2.314 178.842 176.519 0.014 0.000 1.212 111 W CA 1.778 59.129 57.345 0.011 0.000 1.271 111 W CB -0.119 29.311 29.460 -0.050 0.000 1.126 111 W HN 0.316 nan 8.180 nan 0.000 0.535 112 R N 0.297 120.863 120.500 0.110 0.000 2.081 112 R HA -0.174 4.159 4.340 -0.011 0.000 0.235 112 R C 1.711 177.875 176.300 -0.226 0.000 1.131 112 R CA 1.971 57.999 56.100 -0.120 0.000 0.960 112 R CB -0.564 29.813 30.300 0.129 0.000 0.856 112 R HN 0.113 nan 8.270 nan 0.000 0.436 113 N N -0.106 118.519 118.700 -0.125 0.000 2.415 113 N HA -0.007 4.726 4.740 -0.011 0.000 0.176 113 N C 0.917 176.304 175.510 -0.206 0.000 1.042 113 N CA 0.853 53.820 53.050 -0.139 0.000 0.902 113 N CB 0.320 38.756 38.487 -0.085 0.000 0.986 113 N HN 0.293 nan 8.380 nan 0.000 0.447 114 R N -1.748 118.601 120.500 -0.251 0.000 2.517 114 R HA 0.331 4.664 4.340 -0.011 0.000 0.265 114 R C 0.932 177.121 176.300 -0.185 0.000 0.921 114 R CA 0.023 55.942 56.100 -0.302 0.000 1.054 114 R CB 0.539 30.470 30.300 -0.616 0.000 1.340 114 R HN 0.114 nan 8.270 nan 0.000 0.551 115 c N 0.450 118.866 118.600 -0.306 0.000 2.426 115 c HA 0.191 4.754 4.570 -0.011 0.000 0.436 115 c C 0.952 174.721 174.090 -0.535 0.000 1.380 115 c CA -0.442 55.700 56.329 -0.311 0.000 2.446 115 c CB 0.091 42.377 42.510 -0.373 0.000 2.794 115 c HN 0.267 nan 8.230 nan 0.000 0.559 116 K N 1.209 120.927 120.400 -1.135 0.000 2.511 116 K HA 0.214 4.527 4.320 -0.011 0.000 0.277 116 K C 1.194 177.574 176.600 -0.368 0.000 1.025 116 K CA 1.336 57.057 56.287 -0.944 0.000 1.112 116 K CB -0.252 31.517 32.500 -1.217 0.000 0.859 116 K HN 0.722 nan 8.250 nan 0.000 0.485 117 G N 2.420 111.111 108.800 -0.183 0.000 2.205 117 G HA2 -0.337 3.617 3.960 -0.011 0.000 0.261 117 G HA3 -0.337 3.617 3.960 -0.011 0.000 0.261 117 G C 0.306 175.183 174.900 -0.037 0.000 0.980 117 G CA 0.782 45.837 45.100 -0.074 0.000 0.632 117 G HN 0.866 nan 8.290 nan 0.000 0.533 118 T N -1.962 112.572 114.554 -0.032 0.000 2.810 118 T HA 0.503 4.846 4.350 -0.011 0.000 0.277 118 T C 0.133 174.872 174.700 0.064 0.000 0.973 118 T CA 0.372 62.486 62.100 0.023 0.000 0.949 118 T CB 1.580 70.484 68.868 0.060 0.000 1.075 118 T HN 0.101 nan 8.240 nan 0.000 0.537 119 D N 0.982 121.424 120.400 0.070 0.000 2.551 119 D HA 0.112 4.746 4.640 -0.011 0.000 0.223 119 D C 1.532 177.909 176.300 0.128 0.000 1.144 119 D CA -0.485 53.557 54.000 0.071 0.000 1.025 119 D CB -0.434 40.380 40.800 0.023 0.000 1.085 119 D HN 0.505 nan 8.370 nan 0.000 0.506 120 V N 1.083 121.114 119.914 0.195 0.000 2.913 120 V HA -0.118 3.995 4.120 -0.011 0.000 0.260 120 V C 1.879 178.159 176.094 0.309 0.000 1.098 120 V CA 0.901 63.417 62.300 0.360 0.000 1.121 120 V CB -0.351 31.665 31.823 0.321 0.000 0.714 120 V HN 0.381 nan 8.190 nan 0.000 0.487 121 Q N 1.090 120.989 119.800 0.166 0.000 2.437 121 Q HA -0.062 4.271 4.340 -0.011 0.000 0.210 121 Q C 2.106 178.149 176.000 0.072 0.000 0.972 121 Q CA 1.519 57.398 55.803 0.127 0.000 0.903 121 Q CB -0.196 28.591 28.738 0.081 0.000 0.967 121 Q HN 0.767 nan 8.270 nan 0.000 0.486 122 A N -0.392 122.418 122.820 -0.016 0.000 2.019 122 A HA -0.168 4.145 4.320 -0.011 0.000 0.219 122 A C 1.513 178.959 177.584 -0.231 0.000 1.164 122 A CA 1.015 52.948 52.037 -0.174 0.000 0.644 122 A CB -1.069 17.733 19.000 -0.331 0.000 0.805 122 A HN 0.559 nan 8.150 nan 0.000 0.449 123 W N 0.063 121.398 121.300 0.058 0.000 2.595 123 W HA 0.078 4.731 4.660 -0.013 0.000 0.257 123 W C 1.609 178.157 176.519 0.049 0.000 1.267 123 W CA 0.837 58.221 57.345 0.066 0.000 1.300 123 W CB -0.163 29.346 29.460 0.082 0.000 1.120 123 W HN 0.511 nan 8.180 nan 0.000 0.618 124 I N -2.331 118.358 120.570 0.197 0.000 4.154 124 I HA 0.340 4.503 4.170 -0.011 0.000 0.334 124 I C 1.004 177.160 176.117 0.066 0.000 1.371 124 I CA -0.644 60.732 61.300 0.126 0.000 1.110 124 I CB -0.325 37.749 38.000 0.123 0.000 1.085 124 I HN -0.328 nan 8.210 nan 0.000 0.398 125 R N 2.336 122.858 120.500 0.038 0.000 2.484 125 R HA 0.270 4.604 4.340 -0.011 0.000 0.293 125 R C 1.323 177.628 176.300 0.008 0.000 1.023 125 R CA 1.544 57.649 56.100 0.008 0.000 1.037 125 R CB 0.240 30.523 30.300 -0.027 0.000 0.951 125 R HN 0.586 nan 8.270 nan 0.000 0.418 126 G N 2.777 111.584 108.800 0.010 0.000 2.205 126 G HA2 -0.318 3.635 3.960 -0.011 0.000 0.261 126 G HA3 -0.318 3.635 3.960 -0.011 0.000 0.261 126 G C 0.091 175.000 174.900 0.016 0.000 0.980 126 G CA 0.183 45.289 45.100 0.009 0.000 0.632 126 G HN 0.683 nan 8.290 nan 0.000 0.533 127 c N 1.045 119.659 118.600 0.023 0.000 2.593 127 c HA 0.570 5.134 4.570 -0.011 0.000 0.409 127 c C 1.253 175.355 174.090 0.020 0.000 1.304 127 c CA -0.661 55.682 56.329 0.023 0.000 2.007 127 c CB 0.649 43.177 42.510 0.030 0.000 2.614 127 c HN 0.565 nan 8.230 nan 0.000 0.585 128 R N 3.030 123.540 120.500 0.016 0.000 2.248 128 R HA 0.529 4.862 4.340 -0.011 0.000 0.337 128 R C -0.855 175.453 176.300 0.014 0.000 1.085 128 R CA 0.070 56.178 56.100 0.014 0.000 0.934 128 R CB -0.045 30.261 30.300 0.011 0.000 1.034 128 R HN 0.737 nan 8.270 nan 0.000 0.465 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.849 54.840 0.014 0.000 0.813 129 L CB 0.000 42.072 42.059 0.022 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502