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 2b5z_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE XXNGMNAWVA 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 0.000 176.599 176.600 -0.001 0.000 0.988 1 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 1 K CB 0.000 32.423 32.500 -0.128 0.000 1.064 2 V N 4.995 124.893 119.914 -0.026 0.000 2.378 2 V HA 0.463 4.583 4.120 0.000 0.000 0.288 2 V C -0.334 175.778 176.094 0.030 0.000 1.016 2 V CA -0.678 61.667 62.300 0.075 0.000 0.840 2 V CB 0.660 32.532 31.823 0.081 0.000 0.994 2 V HN 0.578 nan 8.190 nan 0.000 0.431 3 F N 2.385 122.345 119.950 0.016 0.000 2.406 3 F HA 0.595 5.123 4.527 0.000 0.000 0.327 3 F C 1.278 176.990 175.800 -0.146 0.000 1.153 3 F CA 0.566 58.509 58.000 -0.095 0.000 1.218 3 F CB 0.870 39.746 39.000 -0.205 0.000 1.215 3 F HN 0.554 nan 8.300 nan 0.000 0.570 4 G N 1.250 110.067 108.800 0.028 0.000 2.437 4 G HA2 0.295 4.255 3.960 0.000 0.000 0.319 4 G HA3 0.295 4.255 3.960 0.000 0.000 0.319 4 G C 0.636 175.378 174.900 -0.264 0.000 1.158 4 G CA -0.652 44.427 45.100 -0.036 0.000 0.899 4 G HN 0.754 nan 8.290 nan 0.000 0.502 5 R N 0.088 120.451 120.500 -0.228 0.000 2.115 5 R HA -0.186 4.154 4.340 0.000 0.000 0.239 5 R C 2.268 178.478 176.300 -0.150 0.000 1.133 5 R CA 2.532 58.479 56.100 -0.256 0.000 0.935 5 R CB -0.733 29.686 30.300 0.197 0.000 0.853 5 R HN 0.524 nan 8.270 nan 0.000 0.433 6 c N 0.379 118.960 118.600 -0.032 0.000 2.435 6 c HA -0.005 4.565 4.570 0.000 0.000 0.279 6 c C 2.517 176.603 174.090 -0.007 0.000 1.321 6 c CA 0.639 56.966 56.329 -0.003 0.000 1.752 6 c CB -0.785 41.737 42.510 0.020 0.000 1.959 6 c HN 0.655 nan 8.230 nan 0.000 0.500 7 E N 0.551 120.756 120.200 0.008 0.000 2.077 7 E HA -0.225 4.125 4.350 0.000 0.000 0.193 7 E C 2.035 178.708 176.600 0.121 0.000 0.989 7 E CA 1.021 57.481 56.400 0.100 0.000 0.800 7 E CB -0.131 29.659 29.700 0.150 0.000 0.746 7 E HN 0.503 nan 8.360 nan 0.000 0.452 8 L N 0.664 121.856 121.223 -0.052 0.000 2.109 8 L HA -0.013 4.327 4.340 0.000 0.000 0.207 8 L C 2.208 178.932 176.870 -0.244 0.000 1.086 8 L CA 1.972 56.578 54.840 -0.389 0.000 0.760 8 L CB -0.636 41.023 42.059 -0.666 0.000 0.910 8 L HN 0.144 nan 8.230 nan 0.000 0.437 9 A N -0.347 122.392 122.820 -0.134 0.000 1.883 9 A HA -0.142 4.178 4.320 0.000 0.000 0.217 9 A C 2.462 180.030 177.584 -0.027 0.000 1.186 9 A CA 1.925 53.935 52.037 -0.044 0.000 0.624 9 A CB -1.200 17.812 19.000 0.019 0.000 0.822 9 A HN 0.556 nan 8.150 nan 0.000 0.444 10 A N -0.208 122.606 122.820 -0.011 0.000 1.902 10 A HA 0.149 4.469 4.320 0.000 0.000 0.217 10 A C 2.524 180.114 177.584 0.010 0.000 1.181 10 A CA 2.209 54.251 52.037 0.009 0.000 0.623 10 A CB -1.054 17.961 19.000 0.025 0.000 0.818 10 A HN 1.074 nan 8.150 nan 0.000 0.443 11 A N -0.570 122.256 122.820 0.010 0.000 1.877 11 A HA -0.124 4.196 4.320 0.000 0.000 0.216 11 A C 2.266 179.876 177.584 0.043 0.000 1.186 11 A CA 1.844 53.912 52.037 0.052 0.000 0.620 11 A CB -0.553 18.457 19.000 0.017 0.000 0.822 11 A HN 0.524 nan 8.150 nan 0.000 0.443 12 M N -0.922 118.623 119.600 -0.093 0.000 2.213 12 M HA -0.139 4.341 4.480 0.000 0.000 0.263 12 M C 2.243 178.499 176.300 -0.073 0.000 1.062 12 M CA 1.857 57.078 55.300 -0.133 0.000 1.105 12 M CB -0.242 32.244 32.600 -0.189 0.000 1.385 12 M HN 0.484 nan 8.290 nan 0.000 0.417 13 K N 0.594 120.974 120.400 -0.034 0.000 2.057 13 K HA -0.116 4.204 4.320 0.000 0.000 0.206 13 K C 1.984 178.568 176.600 -0.027 0.000 1.050 13 K CA 1.186 57.462 56.287 -0.020 0.000 0.935 13 K CB 0.063 32.565 32.500 0.002 0.000 0.715 13 K HN 0.242 nan 8.250 nan 0.000 0.439 14 R N -0.444 120.041 120.500 -0.026 0.000 2.127 14 R HA -0.119 4.222 4.340 0.000 0.000 0.238 14 R C 1.903 178.107 176.300 -0.159 0.000 1.134 14 R CA 1.208 57.260 56.100 -0.081 0.000 0.975 14 R CB -0.315 29.930 30.300 -0.090 0.000 0.865 14 R HN 0.390 nan 8.270 nan 0.000 0.447 15 H N -0.720 118.282 119.070 -0.113 0.000 2.547 15 H HA 0.074 4.630 4.556 0.000 0.000 0.266 15 H C 1.022 176.245 175.328 -0.174 0.000 0.988 15 H CA 0.890 56.850 56.048 -0.147 0.000 1.147 15 H CB 0.600 30.247 29.762 -0.192 0.000 1.365 15 H HN 0.505 nan 8.280 nan 0.000 0.589 16 G N 1.060 109.822 108.800 -0.064 0.000 2.147 16 G HA2 -0.255 3.706 3.960 0.000 0.000 0.244 16 G HA3 -0.255 3.706 3.960 0.000 0.000 0.244 16 G C 1.063 175.899 174.900 -0.107 0.000 1.005 16 G CA 0.345 45.407 45.100 -0.064 0.000 0.713 16 G HN 0.417 nan 8.290 nan 0.000 0.515 17 L N -0.137 120.956 121.223 -0.217 0.000 2.418 17 L HA 0.149 4.489 4.340 0.000 0.000 0.218 17 L C 1.356 178.152 176.870 -0.124 0.000 1.125 17 L CA 0.440 55.028 54.840 -0.420 0.000 0.835 17 L CB -0.010 41.535 42.059 -0.858 0.000 0.953 17 L HN 0.308 nan 8.230 nan 0.000 0.454 18 D N 1.269 121.675 120.400 0.010 0.000 2.412 18 D HA -0.093 4.547 4.640 0.000 0.000 0.257 18 D C 0.883 177.292 176.300 0.181 0.000 1.217 18 D CA 0.653 54.734 54.000 0.135 0.000 0.897 18 D CB -0.045 40.811 40.800 0.093 0.000 1.132 18 D HN 0.164 nan 8.370 nan 0.000 0.493 19 N N 2.709 121.572 118.700 0.272 0.000 2.800 19 N HA -0.304 4.436 4.740 0.000 0.000 0.250 19 N C -0.919 174.732 175.510 0.235 0.000 1.078 19 N CA -0.062 53.122 53.050 0.223 0.000 0.804 19 N CB -1.117 37.440 38.487 0.116 0.000 1.135 19 N HN 0.505 nan 8.380 nan 0.000 0.565 20 Y N 2.190 122.631 120.300 0.235 0.000 2.650 20 Y HA 0.057 4.607 4.550 0.000 0.000 0.331 20 Y C 1.043 177.130 175.900 0.312 0.000 1.165 20 Y CA 0.670 58.882 58.100 0.188 0.000 1.473 20 Y CB 0.336 38.833 38.460 0.061 0.000 1.224 20 Y HN 0.100 nan 8.280 nan 0.000 0.533 21 R N 4.000 124.274 120.500 -0.376 0.000 3.627 21 R HA -0.212 4.128 4.340 0.000 0.000 0.281 21 R C 1.024 177.289 176.300 -0.060 0.000 1.140 21 R CA 1.003 56.988 56.100 -0.191 0.000 0.761 21 R CB -2.192 28.054 30.300 -0.090 0.000 1.181 21 R HN 1.457 nan 8.270 nan 0.000 0.472 22 G N -1.839 106.925 108.800 -0.059 0.000 2.176 22 G HA2 -0.370 3.590 3.960 0.000 0.000 0.253 22 G HA3 -0.370 3.590 3.960 0.000 0.000 0.253 22 G C -0.246 174.526 174.900 -0.214 0.000 0.979 22 G CA 0.372 45.380 45.100 -0.154 0.000 0.641 22 G HN 0.349 nan 8.290 nan 0.000 0.530 23 Y N 2.517 122.891 120.300 0.124 0.000 2.404 23 Y HA 0.526 5.076 4.550 0.000 0.000 0.344 23 Y C 1.251 177.286 175.900 0.224 0.000 0.970 23 Y CA -0.307 57.847 58.100 0.090 0.000 1.180 23 Y CB 1.131 39.523 38.460 -0.114 0.000 1.138 23 Y HN 0.382 nan 8.280 nan 0.000 0.510 24 S N 2.584 118.440 115.700 0.259 0.000 2.566 24 S HA -0.046 4.424 4.470 0.000 0.000 0.280 24 S C 1.235 176.042 174.600 0.345 0.000 1.343 24 S CA -0.739 57.612 58.200 0.253 0.000 1.036 24 S CB 0.722 64.028 63.200 0.176 0.000 0.866 24 S HN 0.776 nan 8.310 nan 0.000 0.526 25 L N 3.237 124.655 121.223 0.325 0.000 2.051 25 L HA 0.002 4.342 4.340 0.000 0.000 0.214 25 L C 2.438 179.497 176.870 0.315 0.000 1.076 25 L CA 2.535 57.585 54.840 0.349 0.000 0.758 25 L CB -1.539 40.640 42.059 0.200 0.000 0.890 25 L HN 1.014 nan 8.230 nan 0.000 0.433 26 G N -0.933 108.022 108.800 0.258 0.000 2.450 26 G HA2 -0.329 3.631 3.960 0.000 0.000 0.220 26 G HA3 -0.329 3.631 3.960 0.000 0.000 0.220 26 G C 1.503 176.545 174.900 0.237 0.000 1.130 26 G CA 0.885 46.153 45.100 0.279 0.000 0.760 26 G HN 0.499 nan 8.290 nan 0.000 0.557 27 N N 0.205 119.003 118.700 0.164 0.000 2.120 27 N HA -0.110 4.630 4.740 0.000 0.000 0.188 27 N C 1.985 177.376 175.510 -0.199 0.000 1.024 27 N CA 1.248 54.331 53.050 0.055 0.000 0.852 27 N CB -0.292 38.136 38.487 -0.098 0.000 1.003 27 N HN 0.606 nan 8.380 nan 0.000 0.424 28 W N 1.050 122.308 121.300 -0.071 0.000 2.388 28 W HA -0.011 4.649 4.660 -0.000 0.000 0.294 28 W C 2.331 178.737 176.519 -0.187 0.000 1.212 28 W CA 0.009 57.215 57.345 -0.232 0.000 1.271 28 W CB -0.731 28.597 29.460 -0.220 0.000 1.126 28 W HN -0.195 nan 8.180 nan 0.000 0.535 29 V N -0.451 119.538 119.914 0.126 0.000 2.358 29 V HA -0.314 3.806 4.120 0.000 0.000 0.246 29 V C 2.182 178.209 176.094 -0.111 0.000 1.047 29 V CA 1.710 64.057 62.300 0.078 0.000 1.035 29 V CB -1.140 30.785 31.823 0.170 0.000 0.658 29 V HN 0.413 nan 8.190 nan 0.000 0.452 30 c N 0.396 118.844 118.600 -0.253 0.000 2.429 30 c HA -0.103 4.467 4.570 0.000 0.000 0.277 30 c C 3.104 177.044 174.090 -0.250 0.000 1.262 30 c CA 0.887 56.865 56.329 -0.584 0.000 1.733 30 c CB -1.192 41.159 42.510 -0.264 0.000 2.010 30 c HN 0.585 nan 8.230 nan 0.000 0.483 31 A N 0.396 123.157 122.820 -0.097 0.000 1.883 31 A HA 0.035 4.356 4.320 0.000 0.000 0.217 31 A C 2.475 179.948 177.584 -0.185 0.000 1.186 31 A CA 2.415 54.386 52.037 -0.109 0.000 0.624 31 A CB -1.224 17.532 19.000 -0.407 0.000 0.822 31 A HN 0.849 nan 8.150 nan 0.000 0.444 32 A N -0.246 122.458 122.820 -0.192 0.000 1.933 32 A HA -0.143 4.177 4.320 0.000 0.000 0.218 32 A C 2.058 179.467 177.584 -0.291 0.000 1.175 32 A CA 2.373 54.334 52.037 -0.126 0.000 0.628 32 A CB -0.413 18.602 19.000 0.026 0.000 0.814 32 A HN 0.489 nan 8.150 nan 0.000 0.444 33 K N -0.581 119.434 120.400 -0.642 0.000 2.032 33 K HA -0.106 4.214 4.320 0.000 0.000 0.209 33 K C 1.149 177.084 176.600 -1.108 0.000 1.048 33 K CA 1.917 57.338 56.287 -1.444 0.000 0.927 33 K CB -0.568 30.753 32.500 -1.966 0.000 0.712 33 K HN 0.395 nan 8.250 nan 0.000 0.441 34 F N 0.607 120.318 119.950 -0.399 0.000 2.754 34 F HA 0.204 4.731 4.527 0.000 0.000 0.297 34 F C 1.977 177.704 175.800 -0.121 0.000 1.122 34 F CA 0.233 58.096 58.000 -0.228 0.000 1.400 34 F CB 0.197 39.089 39.000 -0.181 0.000 1.117 34 F HN 0.035 nan 8.300 nan 0.000 0.587 35 E N -0.203 119.997 120.200 0.001 0.000 2.102 35 E HA -0.035 4.315 4.350 0.000 0.000 0.190 35 E C 1.923 178.531 176.600 0.014 0.000 0.971 35 E CA 1.508 57.943 56.400 0.059 0.000 0.821 35 E CB -0.149 29.607 29.700 0.093 0.000 0.777 35 E HN 0.359 nan 8.360 nan 0.000 0.460 36 S N -0.733 114.935 115.700 -0.053 0.000 2.787 36 S HA 0.099 4.569 4.470 0.000 0.000 0.255 36 S C 0.425 174.975 174.600 -0.084 0.000 1.051 36 S CA 0.273 58.454 58.200 -0.032 0.000 1.124 36 S CB 0.165 63.379 63.200 0.023 0.000 1.104 36 S HN 0.121 nan 8.310 nan 0.000 0.623 37 N N 1.038 119.588 118.700 -0.249 0.000 2.754 37 N HA -0.224 4.516 4.740 0.000 0.000 0.248 37 N C -0.414 174.986 175.510 -0.183 0.000 1.093 37 N CA 0.872 53.709 53.050 -0.356 0.000 0.699 37 N CB -2.377 36.007 38.487 -0.171 0.000 1.016 37 N HN 0.511 nan 8.380 nan 0.000 0.552 38 F N -3.537 116.363 119.950 -0.084 0.000 3.006 38 F HA -0.264 4.263 4.527 0.000 0.000 0.289 38 F C 0.777 176.625 175.800 0.080 0.000 0.772 38 F CA 0.750 58.744 58.000 -0.010 0.000 1.162 38 F CB -2.054 36.965 39.000 0.031 0.000 1.382 38 F HN 0.450 nan 8.300 nan 0.000 0.406 39 N N 0.925 119.743 118.700 0.197 0.000 2.439 39 N HA 0.220 4.961 4.740 0.000 0.000 0.249 39 N C 1.278 176.877 175.510 0.149 0.000 1.003 39 N CA 0.791 53.935 53.050 0.157 0.000 0.942 39 N CB 1.252 39.792 38.487 0.089 0.000 1.115 39 N HN 0.256 nan 8.380 nan 0.000 0.505 40 T N 0.517 115.179 114.554 0.180 0.000 3.007 40 T HA -0.057 4.293 4.350 0.000 0.000 0.270 40 T C 0.876 175.648 174.700 0.120 0.000 1.107 40 T CA 0.984 63.180 62.100 0.161 0.000 1.118 40 T CB 0.123 69.108 68.868 0.195 0.000 0.889 40 T HN 0.374 nan 8.240 nan 0.000 0.506 41 Q N 0.703 120.563 119.800 0.100 0.000 2.282 41 Q HA 0.502 4.842 4.340 0.000 0.000 0.206 41 Q C 0.812 176.860 176.000 0.080 0.000 0.878 41 Q CA 0.044 55.901 55.803 0.090 0.000 0.944 41 Q CB 0.221 29.000 28.738 0.068 0.000 1.100 41 Q HN 0.717 nan 8.270 nan 0.000 0.509 42 A N 2.064 124.927 122.820 0.072 0.000 2.546 42 A HA 0.307 4.627 4.320 0.000 0.000 0.243 42 A C 0.416 178.010 177.584 0.017 0.000 1.063 42 A CA 0.502 52.564 52.037 0.042 0.000 0.757 42 A CB -0.053 18.971 19.000 0.039 0.000 0.991 42 A HN 0.224 nan 8.150 nan 0.000 0.503 43 T N 0.520 115.054 114.554 -0.034 0.000 2.991 43 T HA 0.646 4.996 4.350 0.000 0.000 0.303 43 T C -0.955 173.663 174.700 -0.137 0.000 1.015 43 T CA -0.896 61.112 62.100 -0.153 0.000 1.007 43 T CB 0.954 69.730 68.868 -0.153 0.000 1.034 43 T HN 0.612 nan 8.240 nan 0.000 0.446 44 N N 1.289 119.884 118.700 -0.175 0.000 2.371 44 N HA 0.443 5.183 4.740 0.000 0.000 0.291 44 N C -0.896 174.545 175.510 -0.115 0.000 1.053 44 N CA -0.985 52.004 53.050 -0.102 0.000 0.870 44 N CB 2.313 40.773 38.487 -0.045 0.000 1.503 44 N HN 0.751 nan 8.380 nan 0.000 0.485 45 R N 2.124 122.576 120.500 -0.079 0.000 2.441 45 R HA 0.313 4.653 4.340 0.000 0.000 0.284 45 R C -0.826 175.455 176.300 -0.031 0.000 1.070 45 R CA -0.262 55.801 56.100 -0.061 0.000 1.047 45 R CB 0.413 30.686 30.300 -0.046 0.000 1.016 45 R HN 0.521 nan 8.270 nan 0.000 0.477 46 N N 1.181 119.866 118.700 -0.024 0.000 2.443 46 N HA 0.074 4.814 4.740 0.000 0.000 0.293 46 N C 0.667 176.172 175.510 -0.009 0.000 1.159 46 N CA -0.106 52.941 53.050 -0.004 0.000 0.904 46 N CB 1.888 40.381 38.487 0.010 0.000 1.214 46 N HN 0.745 nan 8.380 nan 0.000 0.513 47 T N -2.613 111.941 114.554 -0.000 0.000 2.881 47 T HA -0.180 4.170 4.350 0.000 0.000 0.270 47 T C 0.863 175.555 174.700 -0.013 0.000 1.068 47 T CA 1.229 63.326 62.100 -0.004 0.000 1.131 47 T CB -0.203 68.667 68.868 0.003 0.000 0.871 47 T HN 0.597 nan 8.240 nan 0.000 0.479 48 D N 0.866 121.254 120.400 -0.020 0.000 2.340 48 D HA 0.225 4.865 4.640 0.000 0.000 0.220 48 D C 1.633 177.893 176.300 -0.066 0.000 1.039 48 D CA 0.656 54.630 54.000 -0.042 0.000 0.866 48 D CB -0.621 40.148 40.800 -0.051 0.000 0.913 48 D HN 0.649 nan 8.370 nan 0.000 0.523 49 G N -0.056 108.712 108.800 -0.053 0.000 2.184 49 G HA2 -0.221 3.739 3.960 0.000 0.000 0.206 49 G HA3 -0.221 3.739 3.960 0.000 0.000 0.206 49 G C 0.321 175.186 174.900 -0.057 0.000 0.995 49 G CA 0.250 45.318 45.100 -0.054 0.000 0.651 49 G HN 0.789 nan 8.290 nan 0.000 0.511 50 S N -0.379 115.279 115.700 -0.069 0.000 2.693 50 S HA 0.846 5.316 4.470 0.000 0.000 0.276 50 S C -0.041 174.544 174.600 -0.025 0.000 1.192 50 S CA 0.525 58.694 58.200 -0.051 0.000 0.994 50 S CB 2.347 65.488 63.200 -0.100 0.000 1.012 50 S HN 0.623 nan 8.310 nan 0.000 0.550 51 T N 1.439 115.992 114.554 -0.002 0.000 2.907 51 T HA 0.534 4.885 4.350 0.000 0.000 0.292 51 T C -1.620 173.004 174.700 -0.127 0.000 1.043 51 T CA -0.740 61.281 62.100 -0.131 0.000 1.003 51 T CB 1.390 70.097 68.868 -0.268 0.000 1.084 51 T HN 0.648 nan 8.240 nan 0.000 0.483 52 D N 1.193 121.457 120.400 -0.227 0.000 2.278 52 D HA 0.426 5.066 4.640 0.000 0.000 0.245 52 D C -1.009 175.121 176.300 -0.283 0.000 1.052 52 D CA -0.151 53.803 54.000 -0.077 0.000 0.834 52 D CB 1.361 42.180 40.800 0.031 0.000 1.194 52 D HN 0.409 nan 8.370 nan 0.000 0.481 53 Y N 0.328 120.692 120.300 0.107 0.000 2.429 53 Y HA 0.508 5.058 4.550 0.000 0.000 0.342 53 Y C 1.250 177.206 175.900 0.093 0.000 1.004 53 Y CA -0.328 57.825 58.100 0.089 0.000 1.075 53 Y CB 2.022 40.529 38.460 0.078 0.000 1.214 53 Y HN 0.640 nan 8.280 nan 0.000 0.455 54 G N 1.752 110.680 108.800 0.212 0.000 2.698 54 G HA2 -0.338 3.622 3.960 0.000 0.000 0.233 54 G HA3 -0.338 3.622 3.960 0.000 0.000 0.233 54 G C 0.639 175.609 174.900 0.116 0.000 1.352 54 G CA 0.101 45.295 45.100 0.157 0.000 0.879 54 G HN 0.815 nan 8.290 nan 0.000 0.567 55 I N -0.143 120.479 120.570 0.088 0.000 2.236 55 I HA -0.100 4.070 4.170 0.000 0.000 0.249 55 I C 2.189 178.322 176.117 0.026 0.000 1.102 55 I CA 2.265 63.593 61.300 0.048 0.000 1.365 55 I CB -0.146 37.846 38.000 -0.012 0.000 1.051 55 I HN 0.418 nan 8.210 nan 0.000 0.420 56 L N 0.167 121.425 121.223 0.060 0.000 2.728 56 L HA 0.207 4.547 4.340 0.000 0.000 0.238 56 L C 0.136 177.191 176.870 0.308 0.000 1.143 56 L CA -0.147 54.762 54.840 0.115 0.000 0.937 56 L CB -0.047 42.042 42.059 0.051 0.000 1.225 56 L HN 0.159 nan 8.230 nan 0.000 0.507 57 Q N 1.143 121.077 119.800 0.224 0.000 2.443 57 Q HA -0.179 4.161 4.340 0.000 0.000 0.337 57 Q C -0.276 175.895 176.000 0.285 0.000 1.401 57 Q CA 1.015 56.956 55.803 0.229 0.000 0.943 57 Q CB -1.674 27.181 28.738 0.195 0.000 1.177 57 Q HN 0.500 nan 8.270 nan 0.000 0.394 58 I N 0.939 121.686 120.570 0.294 0.000 2.428 58 I HA 0.142 4.312 4.170 0.000 0.000 0.289 58 I C 1.180 177.522 176.117 0.375 0.000 1.019 58 I CA -0.281 61.201 61.300 0.303 0.000 1.351 58 I CB 0.870 39.019 38.000 0.248 0.000 1.412 58 I HN 0.149 nan 8.210 nan 0.000 0.513 59 N N 3.393 122.366 118.700 0.455 0.000 2.499 59 N HA 0.033 4.773 4.740 0.000 0.000 0.281 59 N C 0.898 176.608 175.510 0.334 0.000 1.098 59 N CA -0.011 53.285 53.050 0.409 0.000 0.979 59 N CB 1.491 40.248 38.487 0.451 0.000 1.121 59 N HN 0.721 nan 8.380 nan 0.000 0.466 60 S N 3.580 119.411 115.700 0.219 0.000 2.461 60 S HA -0.043 4.427 4.470 0.000 0.000 0.228 60 S C 1.752 176.318 174.600 -0.057 0.000 1.005 60 S CA 0.308 58.587 58.200 0.133 0.000 0.942 60 S CB 0.075 63.414 63.200 0.231 0.000 0.776 60 S HN 0.688 nan 8.310 nan 0.000 0.514 61 R N -0.242 120.131 120.500 -0.213 0.000 2.062 61 R HA 0.035 4.375 4.340 0.000 0.000 0.226 61 R C 1.780 177.719 176.300 -0.602 0.000 1.125 61 R CA 1.489 57.259 56.100 -0.550 0.000 0.966 61 R CB -0.163 29.554 30.300 -0.972 0.000 0.861 61 R HN 0.547 nan 8.270 nan 0.000 0.433 62 W N -1.044 120.058 121.300 -0.330 0.000 2.630 62 W HA 0.035 4.695 4.660 0.000 0.000 0.275 62 W C 1.494 177.626 176.519 -0.645 0.000 1.192 62 W CA 0.048 56.975 57.345 -0.696 0.000 1.410 62 W CB -0.558 28.151 29.460 -1.252 0.000 1.075 62 W HN 0.170 nan 8.180 nan 0.000 0.581 63 W N 0.100 121.515 121.300 0.192 0.000 2.728 63 W HA 0.082 4.742 4.660 0.001 0.000 0.270 63 W C 1.089 177.648 176.519 0.067 0.000 1.150 63 W CA 0.483 57.903 57.345 0.124 0.000 1.518 63 W CB -0.614 28.914 29.460 0.112 0.000 1.069 63 W HN -0.345 nan 8.180 nan 0.000 0.590 64 c N 0.303 119.049 118.600 0.243 0.000 2.595 64 c HA 0.676 5.246 4.570 0.000 0.000 0.338 64 c C -0.331 173.778 174.090 0.032 0.000 1.219 64 c CA -1.174 55.224 56.329 0.116 0.000 1.811 64 c CB 0.986 43.543 42.510 0.079 0.000 2.313 64 c HN 0.216 nan 8.230 nan 0.000 0.499 65 N N 1.121 119.813 118.700 -0.014 0.000 2.444 65 N HA 0.350 5.090 4.740 0.000 0.000 0.262 65 N C 0.192 175.657 175.510 -0.074 0.000 0.974 65 N CA -0.164 52.864 53.050 -0.037 0.000 0.933 65 N CB 0.985 39.455 38.487 -0.028 0.000 1.137 65 N HN 0.856 nan 8.380 nan 0.000 0.498 66 D N 2.195 122.561 120.400 -0.058 0.000 2.407 66 D HA 0.155 4.796 4.640 0.000 0.000 0.208 66 D C 0.975 177.258 176.300 -0.028 0.000 1.083 66 D CA 0.289 54.246 54.000 -0.072 0.000 0.844 66 D CB -0.422 40.368 40.800 -0.017 0.000 0.967 66 D HN 0.642 nan 8.370 nan 0.000 0.506 67 G N 2.129 110.914 108.800 -0.025 0.000 2.198 67 G HA2 -0.356 3.605 3.960 0.000 0.000 0.260 67 G HA3 -0.356 3.605 3.960 0.000 0.000 0.260 67 G C 0.659 175.552 174.900 -0.010 0.000 1.025 67 G CA 0.514 45.602 45.100 -0.020 0.000 0.769 67 G HN 0.661 nan 8.290 nan 0.000 0.507 68 R N -1.568 118.930 120.500 -0.003 0.000 2.563 68 R HA 0.356 4.696 4.340 0.000 0.000 0.443 68 R C -0.429 175.866 176.300 -0.009 0.000 0.956 68 R CA 0.084 56.185 56.100 0.002 0.000 1.141 68 R CB 0.166 30.478 30.300 0.021 0.000 1.553 68 R HN 0.175 nan 8.270 nan 0.000 0.577 69 T N 2.658 117.194 114.554 -0.029 0.000 2.864 69 T HA 0.388 4.738 4.350 0.000 0.000 0.299 69 T C -2.708 171.938 174.700 -0.090 0.000 1.011 69 T CA -1.482 60.581 62.100 -0.060 0.000 0.975 69 T CB 2.194 71.020 68.868 -0.071 0.000 0.962 69 T HN -0.040 nan 8.240 nan 0.000 0.448 70 P HA 0.322 nan 4.420 nan 0.000 0.268 70 P C 1.097 178.313 177.300 -0.141 0.000 1.205 70 P CA 0.721 63.764 63.100 -0.095 0.000 0.771 70 P CB 0.383 32.036 31.700 -0.079 0.000 0.858 71 G N 1.475 110.199 108.800 -0.128 0.000 2.148 71 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 71 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 71 G C 0.511 175.286 174.900 -0.208 0.000 0.981 71 G CA 0.226 45.230 45.100 -0.161 0.000 0.670 71 G HN 0.773 nan 8.290 nan 0.000 0.528 72 S N -0.501 115.093 115.700 -0.178 0.000 2.575 72 S HA 0.304 4.774 4.470 0.000 0.000 0.295 72 S C 1.672 176.186 174.600 -0.143 0.000 1.267 72 S CA 0.855 58.950 58.200 -0.176 0.000 1.074 72 S CB 0.403 63.537 63.200 -0.110 0.000 0.829 72 S HN 0.523 nan 8.310 nan 0.000 0.497 73 R N 2.928 123.331 120.500 -0.162 0.000 2.279 73 R HA 0.165 4.505 4.340 0.000 0.000 0.195 73 R C 0.414 176.681 176.300 -0.054 0.000 0.905 73 R CA 0.263 56.303 56.100 -0.100 0.000 1.044 73 R CB -0.132 30.110 30.300 -0.097 0.000 1.056 73 R HN 0.797 nan 8.270 nan 0.000 0.535 74 N N 1.489 120.161 118.700 -0.046 0.000 2.699 74 N HA -0.190 4.551 4.740 0.000 0.000 0.256 74 N C 0.201 175.751 175.510 0.067 0.000 0.993 74 N CA 0.211 53.274 53.050 0.021 0.000 0.759 74 N CB -0.994 37.498 38.487 0.008 0.000 0.906 74 N HN 0.288 nan 8.380 nan 0.000 0.541 75 L N -1.473 119.805 121.223 0.092 0.000 2.275 75 L HA -0.144 4.196 4.340 0.000 0.000 0.215 75 L C 1.997 179.020 176.870 0.254 0.000 1.119 75 L CA 1.044 55.982 54.840 0.165 0.000 0.790 75 L CB -0.251 41.897 42.059 0.149 0.000 0.919 75 L HN 0.502 nan 8.230 nan 0.000 0.443 76 c N -0.714 118.060 118.600 0.290 0.000 2.618 76 c HA 0.049 4.620 4.570 0.000 0.000 0.264 76 c C 1.366 175.526 174.090 0.116 0.000 1.334 76 c CA -0.286 56.167 56.329 0.207 0.000 1.731 76 c CB -1.740 40.895 42.510 0.209 0.000 1.852 76 c HN 0.685 nan 8.230 nan 0.000 0.566 77 N N 0.362 119.122 118.700 0.099 0.000 2.696 77 N HA -0.234 4.506 4.740 0.000 0.000 0.256 77 N C -0.850 174.684 175.510 0.040 0.000 1.031 77 N CA 0.246 53.329 53.050 0.056 0.000 0.730 77 N CB -0.615 37.901 38.487 0.048 0.000 0.894 77 N HN 0.570 nan 8.380 nan 0.000 0.544 78 I N 0.458 121.051 120.570 0.037 0.000 2.841 78 I HA 0.529 4.699 4.170 0.000 0.000 0.298 78 I C -2.659 173.452 176.117 -0.009 0.000 1.304 78 I CA -2.025 59.284 61.300 0.014 0.000 1.019 78 I CB 2.198 40.210 38.000 0.021 0.000 1.282 78 I HN -0.098 nan 8.210 nan 0.000 0.432 79 P HA 0.240 nan 4.420 nan 0.000 0.275 79 P C 0.234 177.459 177.300 -0.124 0.000 1.227 79 P CA -0.287 62.771 63.100 -0.071 0.000 0.781 79 P CB 0.660 32.323 31.700 -0.061 0.000 0.906 80 c N 0.928 119.389 118.600 -0.231 0.000 2.419 80 c HA -0.130 4.440 4.570 0.000 0.000 0.281 80 c C 2.633 176.472 174.090 -0.420 0.000 1.336 80 c CA 1.705 57.768 56.329 -0.445 0.000 1.770 80 c CB -1.792 40.111 42.510 -1.012 0.000 1.929 80 c HN 0.675 nan 8.230 nan 0.000 0.509 81 S N 1.911 117.444 115.700 -0.278 0.000 2.419 81 S HA -0.124 4.346 4.470 0.000 0.000 0.235 81 S C 1.881 176.437 174.600 -0.073 0.000 1.019 81 S CA 1.327 59.439 58.200 -0.146 0.000 0.982 81 S CB -0.482 62.667 63.200 -0.085 0.000 0.789 81 S HN 0.661 nan 8.310 nan 0.000 0.490 82 A N 1.362 124.141 122.820 -0.069 0.000 2.121 82 A HA 0.297 4.617 4.320 0.000 0.000 0.218 82 A C 2.030 179.607 177.584 -0.011 0.000 1.154 82 A CA 0.760 52.779 52.037 -0.030 0.000 0.679 82 A CB -0.628 18.357 19.000 -0.025 0.000 0.795 82 A HN 0.584 nan 8.150 nan 0.000 0.458 83 L N -0.906 120.309 121.223 -0.012 0.000 2.591 83 L HA 0.193 4.533 4.340 0.000 0.000 0.228 83 L C 0.167 177.086 176.870 0.082 0.000 1.133 83 L CA 0.085 54.949 54.840 0.040 0.000 0.880 83 L CB -0.043 42.065 42.059 0.081 0.000 1.033 83 L HN 0.248 nan 8.230 nan 0.000 0.450 84 L N -0.129 121.135 121.223 0.069 0.000 2.843 84 L HA 0.303 4.644 4.340 0.000 0.000 0.234 84 L C 0.112 177.021 176.870 0.066 0.000 1.264 84 L CA 0.010 54.908 54.840 0.096 0.000 1.052 84 L CB 0.513 42.643 42.059 0.119 0.000 1.372 84 L HN 0.012 nan 8.230 nan 0.000 0.466 85 S N -1.069 114.669 115.700 0.063 0.000 2.599 85 S HA 0.362 4.832 4.470 0.000 0.000 0.287 85 S C 0.987 175.634 174.600 0.078 0.000 1.105 85 S CA -0.150 58.082 58.200 0.054 0.000 0.899 85 S CB 1.893 65.115 63.200 0.036 0.000 1.100 85 S HN 0.414 nan 8.310 nan 0.000 0.482 86 S N 1.121 116.859 115.700 0.063 0.000 2.489 86 S HA 0.047 4.518 4.470 0.000 0.000 0.228 86 S C 0.326 175.005 174.600 0.132 0.000 0.995 86 S CA 0.351 58.595 58.200 0.073 0.000 0.934 86 S CB -0.318 62.880 63.200 -0.004 0.000 0.771 86 S HN 0.708 nan 8.310 nan 0.000 0.522 87 D N 2.203 122.657 120.400 0.091 0.000 2.347 87 D HA 0.186 4.827 4.640 0.000 0.000 0.235 87 D C 1.091 177.408 176.300 0.029 0.000 1.149 87 D CA -0.704 53.346 54.000 0.085 0.000 0.850 87 D CB 0.748 41.584 40.800 0.060 0.000 1.061 87 D HN 0.451 nan 8.370 nan 0.000 0.487 88 I N 1.013 121.562 120.570 -0.035 0.000 3.334 88 I HA -0.070 4.100 4.170 0.000 0.000 0.282 88 I C 1.203 177.112 176.117 -0.347 0.000 1.313 88 I CA -0.009 61.166 61.300 -0.208 0.000 1.396 88 I CB -0.307 37.479 38.000 -0.357 0.000 1.054 88 I HN 0.084 nan 8.210 nan 0.000 0.495 89 T N 2.121 116.521 114.554 -0.257 0.000 2.597 89 T HA -0.276 4.074 4.350 0.000 0.000 0.267 89 T C 2.164 176.787 174.700 -0.128 0.000 1.053 89 T CA 2.350 64.354 62.100 -0.160 0.000 1.165 89 T CB -0.393 68.517 68.868 0.070 0.000 0.863 89 T HN 0.664 nan 8.240 nan 0.000 0.427 90 A N 1.096 123.871 122.820 -0.075 0.000 1.908 90 A HA -0.116 4.204 4.320 0.000 0.000 0.218 90 A C 2.637 180.179 177.584 -0.071 0.000 1.181 90 A CA 2.125 54.131 52.037 -0.053 0.000 0.627 90 A CB -0.908 18.078 19.000 -0.024 0.000 0.818 90 A HN 0.452 nan 8.150 nan 0.000 0.445 91 S N -0.651 114.995 115.700 -0.089 0.000 2.383 91 S HA -0.104 4.366 4.470 0.000 0.000 0.227 91 S C 1.885 176.393 174.600 -0.152 0.000 1.026 91 S CA 1.322 59.473 58.200 -0.081 0.000 0.981 91 S CB -0.362 62.795 63.200 -0.073 0.000 0.818 91 S HN 0.349 nan 8.310 nan 0.000 0.472 92 V N 2.863 122.624 119.914 -0.255 0.000 2.307 92 V HA -0.156 3.964 4.120 0.000 0.000 0.245 92 V C 2.053 177.967 176.094 -0.300 0.000 1.045 92 V CA 1.592 63.682 62.300 -0.350 0.000 1.024 92 V CB -0.795 30.770 31.823 -0.431 0.000 0.651 92 V HN 0.407 nan 8.190 nan 0.000 0.449 93 N N -0.536 118.041 118.700 -0.204 0.000 2.166 93 N HA -0.184 4.557 4.740 0.000 0.000 0.186 93 N C 1.813 177.243 175.510 -0.133 0.000 1.019 93 N CA 1.748 54.702 53.050 -0.160 0.000 0.856 93 N CB -0.929 37.506 38.487 -0.086 0.000 0.993 93 N HN 0.566 nan 8.380 nan 0.000 0.426 94 c N 0.720 119.261 118.600 -0.098 0.000 2.457 94 c HA 0.222 4.792 4.570 0.000 0.000 0.278 94 c C 2.723 176.737 174.090 -0.127 0.000 1.309 94 c CA 0.812 57.097 56.329 -0.073 0.000 1.735 94 c CB -1.218 41.282 42.510 -0.018 0.000 1.992 94 c HN 0.462 nan 8.230 nan 0.000 0.493 95 A N 0.512 123.282 122.820 -0.083 0.000 1.940 95 A HA -0.206 4.115 4.320 0.000 0.000 0.219 95 A C 2.199 179.791 177.584 0.013 0.000 1.176 95 A CA 1.911 53.993 52.037 0.076 0.000 0.631 95 A CB -0.598 18.410 19.000 0.014 0.000 0.814 95 A HN 0.765 nan 8.150 nan 0.000 0.446 96 K N -0.537 119.732 120.400 -0.219 0.000 2.057 96 K HA -0.174 4.146 4.320 0.000 0.000 0.207 96 K C 2.192 178.811 176.600 0.031 0.000 1.049 96 K CA 1.705 57.842 56.287 -0.251 0.000 0.931 96 K CB -0.139 32.019 32.500 -0.570 0.000 0.714 96 K HN 0.508 nan 8.250 nan 0.000 0.440 97 K N 1.211 121.582 120.400 -0.049 0.000 2.097 97 K HA -0.076 4.245 4.320 0.000 0.000 0.205 97 K C 1.960 178.480 176.600 -0.133 0.000 1.050 97 K CA 0.970 57.245 56.287 -0.019 0.000 0.938 97 K CB 0.023 32.523 32.500 0.000 0.000 0.718 97 K HN 0.041 nan 8.250 nan 0.000 0.442 98 I N 0.975 121.305 120.570 -0.399 0.000 2.179 98 I HA -0.250 3.920 4.170 0.000 0.000 0.242 98 I C 2.140 178.087 176.117 -0.282 0.000 1.088 98 I CA 1.205 62.059 61.300 -0.744 0.000 1.357 98 I CB -0.305 37.032 38.000 -1.105 0.000 1.051 98 I HN 0.092 nan 8.210 nan 0.000 0.409 99 V N -2.438 117.474 119.914 -0.003 0.000 2.970 99 V HA -0.041 4.079 4.120 0.000 0.000 0.260 99 V C 1.358 177.529 176.094 0.128 0.000 1.100 99 V CA 0.539 62.906 62.300 0.111 0.000 1.122 99 V CB -0.929 31.093 31.823 0.332 0.000 0.721 99 V HN 0.200 nan 8.190 nan 0.000 0.483 104 G N 2.089 110.903 108.800 0.024 0.000 2.591 104 G HA2 -0.332 3.628 3.960 0.000 0.000 0.278 104 G HA3 -0.332 3.628 3.960 0.000 0.000 0.278 104 G C 0.684 175.439 174.900 -0.240 0.000 1.293 104 G CA 0.470 45.589 45.100 0.031 0.000 0.930 104 G HN 0.481 nan 8.290 nan 0.000 0.562 105 M N 0.731 119.925 119.600 -0.676 0.000 2.618 105 M HA 0.068 4.548 4.480 0.000 0.000 0.240 105 M C 1.991 178.103 176.300 -0.314 0.000 1.123 105 M CA 0.646 55.447 55.300 -0.833 0.000 1.060 105 M CB -0.245 31.018 32.600 -2.229 0.000 1.535 105 M HN 0.557 nan 8.290 nan 0.000 0.507 106 N N 1.493 120.157 118.700 -0.059 0.000 2.443 106 N HA -0.097 4.643 4.740 0.000 0.000 0.184 106 N C 1.537 177.077 175.510 0.051 0.000 1.037 106 N CA 1.331 54.493 53.050 0.187 0.000 0.896 106 N CB 0.113 38.690 38.487 0.149 0.000 0.959 106 N HN 0.339 nan 8.380 nan 0.000 0.442 107 A N -0.258 122.471 122.820 -0.152 0.000 1.978 107 A HA -0.121 4.199 4.320 0.000 0.000 0.220 107 A C 0.480 177.853 177.584 -0.352 0.000 1.170 107 A CA 0.650 52.470 52.037 -0.362 0.000 0.636 107 A CB -0.524 18.033 19.000 -0.738 0.000 0.810 107 A HN 0.408 nan 8.150 nan 0.000 0.448 108 W N 0.181 121.468 121.300 -0.021 0.000 2.357 108 W HA 0.340 5.001 4.660 0.001 0.000 0.317 108 W C 1.232 177.826 176.519 0.125 0.000 1.101 108 W CA -0.541 56.830 57.345 0.043 0.000 1.380 108 W CB 0.836 30.299 29.460 0.005 0.000 1.266 108 W HN 0.111 nan 8.180 nan 0.000 0.419 109 V N 5.112 125.164 119.914 0.231 0.000 2.332 109 V HA -0.328 3.792 4.120 0.000 0.000 0.248 109 V C 2.047 178.239 176.094 0.164 0.000 1.055 109 V CA 3.052 65.451 62.300 0.165 0.000 1.038 109 V CB -0.404 31.482 31.823 0.106 0.000 0.651 109 V HN 0.591 nan 8.190 nan 0.000 0.450 110 A N -1.231 121.705 122.820 0.194 0.000 1.933 110 A HA -0.263 4.057 4.320 0.000 0.000 0.218 110 A C 1.935 179.585 177.584 0.110 0.000 1.175 110 A CA 1.960 54.076 52.037 0.131 0.000 0.628 110 A CB -1.066 18.041 19.000 0.177 0.000 0.814 110 A HN 0.900 nan 8.150 nan 0.000 0.444 111 W N 0.490 121.818 121.300 0.046 0.000 2.378 111 W HA -0.135 4.525 4.660 0.000 0.000 0.313 111 W C 2.358 178.863 176.519 -0.024 0.000 1.197 111 W CA 1.844 59.178 57.345 -0.018 0.000 1.304 111 W CB -0.133 29.304 29.460 -0.038 0.000 1.148 111 W HN 0.199 nan 8.180 nan 0.000 0.494 112 R N 0.837 121.414 120.500 0.128 0.000 2.091 112 R HA -0.179 4.161 4.340 0.000 0.000 0.238 112 R C 1.532 177.694 176.300 -0.229 0.000 1.136 112 R CA 2.088 58.122 56.100 -0.111 0.000 0.959 112 R CB -1.121 29.268 30.300 0.149 0.000 0.856 112 R HN 0.253 nan 8.270 nan 0.000 0.437 113 N N 0.071 118.691 118.700 -0.133 0.000 2.270 113 N HA -0.047 4.693 4.740 0.000 0.000 0.181 113 N C 1.376 176.745 175.510 -0.233 0.000 1.016 113 N CA 1.198 54.158 53.050 -0.149 0.000 0.870 113 N CB 0.064 38.499 38.487 -0.088 0.000 0.979 113 N HN 0.286 nan 8.380 nan 0.000 0.431 114 R N -1.768 118.543 120.500 -0.315 0.000 2.412 114 R HA 0.334 4.675 4.340 0.000 0.000 0.212 114 R C 1.113 177.175 176.300 -0.396 0.000 0.878 114 R CA 0.170 56.023 56.100 -0.411 0.000 1.022 114 R CB 0.256 30.144 30.300 -0.687 0.000 1.265 114 R HN 0.178 nan 8.270 nan 0.000 0.620 115 c N 1.112 119.429 118.600 -0.471 0.000 2.513 115 c HA 0.164 4.734 4.570 0.000 0.000 0.292 115 c C 1.197 174.924 174.090 -0.604 0.000 1.359 115 c CA -0.451 55.607 56.329 -0.451 0.000 1.778 115 c CB -0.153 42.094 42.510 -0.440 0.000 2.180 115 c HN 0.285 nan 8.230 nan 0.000 0.509 116 K N 1.060 120.796 120.400 -1.106 0.000 2.511 116 K HA 0.284 4.604 4.320 0.000 0.000 0.280 116 K C 1.164 177.534 176.600 -0.384 0.000 1.008 116 K CA 1.238 56.968 56.287 -0.928 0.000 1.050 116 K CB -0.141 31.689 32.500 -1.117 0.000 0.889 116 K HN 0.632 nan 8.250 nan 0.000 0.484 117 G N 2.316 111.000 108.800 -0.194 0.000 2.176 117 G HA2 -0.298 3.662 3.960 0.000 0.000 0.253 117 G HA3 -0.298 3.662 3.960 0.000 0.000 0.253 117 G C 0.183 175.044 174.900 -0.064 0.000 0.979 117 G CA 0.639 45.680 45.100 -0.099 0.000 0.641 117 G HN 0.863 nan 8.290 nan 0.000 0.530 118 T N -2.202 112.314 114.554 -0.063 0.000 2.923 118 T HA 0.559 4.909 4.350 0.000 0.000 0.281 118 T C -0.210 174.513 174.700 0.038 0.000 0.995 118 T CA 0.203 62.296 62.100 -0.012 0.000 0.985 118 T CB 2.083 70.953 68.868 0.004 0.000 1.114 118 T HN 0.035 nan 8.240 nan 0.000 0.548 119 D N 1.384 121.812 120.400 0.046 0.000 2.508 119 D HA 0.122 4.762 4.640 0.000 0.000 0.224 119 D C 1.666 178.037 176.300 0.117 0.000 1.171 119 D CA -0.517 53.520 54.000 0.061 0.000 1.006 119 D CB -0.283 40.533 40.800 0.027 0.000 1.073 119 D HN 0.512 nan 8.370 nan 0.000 0.513 120 V N 1.427 121.450 119.914 0.182 0.000 2.867 120 V HA -0.223 3.898 4.120 0.000 0.000 0.260 120 V C 1.996 178.274 176.094 0.307 0.000 1.099 120 V CA 1.377 63.873 62.300 0.327 0.000 1.122 120 V CB -0.833 31.174 31.823 0.307 0.000 0.708 120 V HN 0.472 nan 8.190 nan 0.000 0.490 121 Q N 0.716 120.625 119.800 0.181 0.000 2.364 121 Q HA -0.128 4.212 4.340 0.000 0.000 0.209 121 Q C 2.199 178.258 176.000 0.099 0.000 0.977 121 Q CA 1.434 57.323 55.803 0.143 0.000 0.885 121 Q CB -0.306 28.487 28.738 0.093 0.000 0.941 121 Q HN 0.783 nan 8.270 nan 0.000 0.464 122 A N -0.320 122.518 122.820 0.031 0.000 2.076 122 A HA -0.177 4.143 4.320 0.000 0.000 0.220 122 A C 1.225 178.689 177.584 -0.200 0.000 1.160 122 A CA 0.946 52.909 52.037 -0.124 0.000 0.653 122 A CB -0.900 17.957 19.000 -0.238 0.000 0.801 122 A HN 0.641 nan 8.150 nan 0.000 0.455 123 W N -0.168 121.191 121.300 0.098 0.000 2.800 123 W HA 0.127 4.788 4.660 0.001 0.000 0.249 123 W C 1.684 178.258 176.519 0.093 0.000 1.294 123 W CA 0.826 58.241 57.345 0.117 0.000 1.402 123 W CB -0.032 29.520 29.460 0.153 0.000 1.126 123 W HN 0.523 nan 8.180 nan 0.000 0.652 124 I N -3.073 117.629 120.570 0.221 0.000 4.227 124 I HA 0.329 4.499 4.170 0.000 0.000 0.334 124 I C 0.763 176.929 176.117 0.082 0.000 1.341 124 I CA -0.465 60.925 61.300 0.151 0.000 1.123 124 I CB -0.199 37.888 38.000 0.145 0.000 1.097 124 I HN -0.374 nan 8.210 nan 0.000 0.399 125 R N 2.474 123.005 120.500 0.051 0.000 2.489 125 R HA 0.337 4.677 4.340 0.000 0.000 0.287 125 R C 1.070 177.378 176.300 0.013 0.000 1.053 125 R CA 1.070 57.183 56.100 0.022 0.000 1.036 125 R CB 0.597 30.895 30.300 -0.004 0.000 0.966 125 R HN 0.597 nan 8.270 nan 0.000 0.432 126 G N 1.650 110.459 108.800 0.015 0.000 2.213 126 G HA2 -0.263 3.697 3.960 0.000 0.000 0.226 126 G HA3 -0.263 3.697 3.960 0.000 0.000 0.226 126 G C 0.165 175.076 174.900 0.019 0.000 0.992 126 G CA -0.290 44.818 45.100 0.012 0.000 0.632 126 G HN 0.625 nan 8.290 nan 0.000 0.511 127 c N 1.137 119.754 118.600 0.028 0.000 2.466 127 c HA 0.702 5.272 4.570 0.000 0.000 0.379 127 c C 1.041 175.146 174.090 0.025 0.000 1.251 127 c CA -0.638 55.708 56.329 0.029 0.000 2.263 127 c CB 0.953 43.487 42.510 0.039 0.000 2.511 127 c HN 0.586 nan 8.230 nan 0.000 0.573 128 R N 2.325 122.837 120.500 0.021 0.000 2.202 128 R HA 0.659 5.000 4.340 0.000 0.000 0.334 128 R C -0.992 175.319 176.300 0.019 0.000 1.036 128 R CA -0.112 55.998 56.100 0.017 0.000 0.878 128 R CB 0.158 30.466 30.300 0.013 0.000 1.067 128 R HN 0.740 nan 8.270 nan 0.000 0.457 129 L N 0.000 121.235 121.223 0.020 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.852 54.840 0.019 0.000 0.813 129 L CB 0.000 42.075 42.059 0.027 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502