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 1yi2_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRLPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 E N 1.109 121.267 120.200 -0.069 0.000 2.354 2 E HA 0.533 4.883 4.350 -0.000 0.000 0.269 2 E C -0.440 176.128 176.600 -0.052 0.000 1.036 2 E CA -0.180 56.182 56.400 -0.064 0.000 0.876 2 E CB 1.384 31.029 29.700 -0.092 0.000 1.009 2 E HN 0.566 nan 8.360 nan 0.000 0.416 3 A N 4.124 126.926 122.820 -0.031 0.000 2.561 3 A HA -0.055 4.265 4.320 -0.000 0.000 0.234 3 A C 0.936 178.506 177.584 -0.023 0.000 1.055 3 A CA 0.214 52.241 52.037 -0.017 0.000 0.756 3 A CB 0.230 19.224 19.000 -0.009 0.000 0.986 3 A HN 0.842 nan 8.150 nan 0.000 0.505 4 L N 1.930 123.148 121.223 -0.008 0.000 2.270 4 L HA 0.137 4.477 4.340 -0.000 0.000 0.210 4 L C 1.849 178.722 176.870 0.005 0.000 1.104 4 L CA 1.036 55.875 54.840 -0.003 0.000 0.804 4 L CB -0.341 41.728 42.059 0.017 0.000 0.937 4 L HN 1.217 nan 8.230 nan 0.000 0.450 5 G N 0.397 109.202 108.800 0.007 0.000 2.182 5 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.248 5 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.248 5 G C 0.041 174.952 174.900 0.018 0.000 1.042 5 G CA 0.149 45.255 45.100 0.010 0.000 0.775 5 G HN 0.681 nan 8.290 nan 0.000 0.501 6 A N -0.872 121.962 122.820 0.023 0.000 2.573 6 A HA 0.609 4.929 4.320 -0.000 0.000 0.299 6 A C -0.949 176.654 177.584 0.031 0.000 1.060 6 A CA -0.272 51.782 52.037 0.030 0.000 0.736 6 A CB 0.804 19.829 19.000 0.042 0.000 1.280 6 A HN 0.234 nan 8.150 nan 0.000 0.401 7 D N 0.748 121.166 120.400 0.030 0.000 2.264 7 D HA 0.499 5.139 4.640 -0.000 0.000 0.250 7 D C -0.238 176.082 176.300 0.035 0.000 1.113 7 D CA 0.449 54.467 54.000 0.030 0.000 0.871 7 D CB 1.506 42.321 40.800 0.025 0.000 1.167 7 D HN 0.327 nan 8.370 nan 0.000 0.447 8 V N 2.183 122.117 119.914 0.034 0.000 2.555 8 V HA 0.429 4.549 4.120 -0.000 0.000 0.302 8 V C 0.204 176.314 176.094 0.026 0.000 1.038 8 V CA -0.785 61.535 62.300 0.034 0.000 0.887 8 V CB 2.095 33.938 31.823 0.033 0.000 0.991 8 V HN 0.503 nan 8.190 nan 0.000 0.434 9 T N 3.905 118.474 114.554 0.025 0.000 2.853 9 T HA 0.291 4.641 4.350 -0.000 0.000 0.317 9 T C -0.097 174.608 174.700 0.007 0.000 1.059 9 T CA -0.342 61.768 62.100 0.017 0.000 0.954 9 T CB 0.515 69.395 68.868 0.020 0.000 0.994 9 T HN 0.697 nan 8.240 nan 0.000 0.479 10 Q N 1.505 121.300 119.800 -0.009 0.000 2.308 10 Q HA 0.236 4.576 4.340 -0.000 0.000 0.313 10 Q C 1.370 177.355 176.000 -0.024 0.000 1.075 10 Q CA 0.455 56.239 55.803 -0.032 0.000 0.995 10 Q CB 0.238 28.932 28.738 -0.073 0.000 1.107 10 Q HN 0.818 nan 8.270 nan 0.000 0.380 11 G N 2.754 111.541 108.800 -0.021 0.000 3.159 11 G HA2 0.271 4.231 3.960 -0.000 0.000 0.232 11 G HA3 0.271 4.231 3.960 -0.000 0.000 0.232 11 G C -0.107 174.779 174.900 -0.025 0.000 1.116 11 G CA -0.138 44.955 45.100 -0.013 0.000 0.767 11 G HN 0.396 nan 8.290 nan 0.000 0.547 12 L N -0.078 121.119 121.223 -0.043 0.000 2.319 12 L HA 0.675 5.015 4.340 -0.000 0.000 0.267 12 L C -0.430 176.402 176.870 -0.063 0.000 1.011 12 L CA -0.919 53.892 54.840 -0.048 0.000 0.818 12 L CB 2.223 44.250 42.059 -0.053 0.000 1.316 12 L HN -0.008 nan 8.230 nan 0.000 0.432 13 E N 0.245 120.414 120.200 -0.052 0.000 2.392 13 E HA 0.271 4.621 4.350 -0.000 0.000 0.269 13 E C -1.340 175.235 176.600 -0.042 0.000 0.924 13 E CA -1.090 55.278 56.400 -0.053 0.000 0.784 13 E CB 2.897 32.578 29.700 -0.031 0.000 1.292 13 E HN 0.336 nan 8.360 nan 0.000 0.447 14 K N 0.284 120.664 120.400 -0.035 0.000 2.472 14 K HA 0.067 4.387 4.320 -0.000 0.000 0.280 14 K C 0.620 177.212 176.600 -0.012 0.000 1.028 14 K CA 1.429 57.706 56.287 -0.018 0.000 1.045 14 K CB -0.070 32.431 32.500 0.000 0.000 0.902 14 K HN 0.760 nan 8.250 nan 0.000 0.478 15 G N 2.285 111.078 108.800 -0.012 0.000 2.213 15 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.226 15 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.226 15 G C -0.116 174.776 174.900 -0.013 0.000 0.992 15 G CA 0.103 45.197 45.100 -0.010 0.000 0.632 15 G HN 0.642 nan 8.290 nan 0.000 0.511 16 S N 0.801 116.491 115.700 -0.018 0.000 2.568 16 S HA 0.539 5.009 4.470 -0.000 0.000 0.282 16 S C 0.454 175.042 174.600 -0.020 0.000 1.338 16 S CA 0.016 58.204 58.200 -0.019 0.000 1.045 16 S CB 1.032 64.216 63.200 -0.025 0.000 0.873 16 S HN 0.429 nan 8.310 nan 0.000 0.516 17 L N 4.175 125.388 121.223 -0.017 0.000 2.272 17 L HA 0.610 4.950 4.340 -0.000 0.000 0.289 17 L C 0.060 176.917 176.870 -0.020 0.000 1.032 17 L CA -0.428 54.402 54.840 -0.017 0.000 0.810 17 L CB 0.509 42.560 42.059 -0.013 0.000 1.205 17 L HN 0.642 nan 8.230 nan 0.000 0.422 18 I N -1.075 119.479 120.570 -0.026 0.000 3.239 18 I HA 0.601 4.771 4.170 -0.000 0.000 0.314 18 I C -0.241 175.857 176.117 -0.031 0.000 1.126 18 I CA -0.734 60.548 61.300 -0.030 0.000 0.973 18 I CB 2.297 40.272 38.000 -0.041 0.000 1.252 18 I HN 0.259 nan 8.210 nan 0.000 0.463 19 T N 1.506 116.040 114.554 -0.033 0.000 2.897 19 T HA 0.175 4.525 4.350 -0.000 0.000 0.294 19 T C -0.413 174.262 174.700 -0.042 0.000 1.004 19 T CA -0.242 61.839 62.100 -0.032 0.000 1.106 19 T CB 0.864 69.716 68.868 -0.026 0.000 0.949 19 T HN 0.663 nan 8.240 nan 0.000 0.520 20 C N 4.164 123.442 119.300 -0.037 0.000 2.168 20 C HA 0.624 5.084 4.460 -0.000 0.000 0.333 20 C C 1.270 176.237 174.990 -0.040 0.000 1.106 20 C CA -0.949 58.044 59.018 -0.043 0.000 1.574 20 C CB -2.173 25.545 27.740 -0.037 0.000 2.055 20 C HN 0.973 nan 8.230 nan 0.000 0.473 21 A N 5.189 127.980 122.820 -0.048 0.000 3.004 21 A HA 0.415 4.735 4.320 -0.000 0.000 0.252 21 A C 0.230 177.792 177.584 -0.036 0.000 1.802 21 A CA 0.332 52.345 52.037 -0.041 0.000 1.424 21 A CB -0.707 18.262 19.000 -0.052 0.000 1.005 21 A HN 1.011 nan 8.150 nan 0.000 0.631 22 D N -1.867 118.515 120.400 -0.031 0.000 2.768 22 D HA 0.123 4.763 4.640 -0.000 0.000 0.327 22 D C -0.219 176.068 176.300 -0.021 0.000 1.302 22 D CA -0.373 53.611 54.000 -0.027 0.000 0.897 22 D CB 0.004 40.784 40.800 -0.033 0.000 1.420 22 D HN -0.001 nan 8.370 nan 0.000 0.494 23 N N -1.085 117.604 118.700 -0.018 0.000 2.273 23 N HA 0.022 4.762 4.740 -0.000 0.000 0.231 23 N C 0.772 176.273 175.510 -0.015 0.000 1.134 23 N CA 0.313 53.354 53.050 -0.014 0.000 0.856 23 N CB -0.133 38.347 38.487 -0.011 0.000 1.068 23 N HN 0.530 nan 8.380 nan 0.000 0.510 24 T N -3.728 110.815 114.554 -0.019 0.000 2.962 24 T HA 0.139 4.489 4.350 -0.000 0.000 0.270 24 T C 1.524 176.215 174.700 -0.016 0.000 1.088 24 T CA 1.329 63.418 62.100 -0.018 0.000 1.127 24 T CB -0.337 68.517 68.868 -0.023 0.000 0.883 24 T HN 0.424 nan 8.240 nan 0.000 0.493 25 G N 0.637 109.428 108.800 -0.015 0.000 2.192 25 G HA2 0.116 4.076 3.960 -0.000 0.000 0.193 25 G HA3 0.116 4.076 3.960 -0.000 0.000 0.193 25 G C 0.136 175.028 174.900 -0.014 0.000 0.999 25 G CA -0.236 44.856 45.100 -0.013 0.000 0.659 25 G HN 1.140 nan 8.290 nan 0.000 0.503 26 A N 0.305 123.115 122.820 -0.017 0.000 2.260 26 A HA 0.826 5.146 4.320 -0.000 0.000 0.314 26 A C 1.062 178.634 177.584 -0.020 0.000 1.257 26 A CA 0.123 52.149 52.037 -0.019 0.000 0.871 26 A CB 0.577 19.563 19.000 -0.023 0.000 1.166 26 A HN 0.344 nan 8.150 nan 0.000 0.522 27 R N 1.304 121.794 120.500 -0.017 0.000 2.062 27 R HA 0.128 4.468 4.340 -0.000 0.000 0.218 27 R C 0.533 176.821 176.300 -0.019 0.000 1.161 27 R CA 0.633 56.723 56.100 -0.016 0.000 0.994 27 R CB 0.159 30.451 30.300 -0.012 0.000 0.888 27 R HN 0.827 nan 8.270 nan 0.000 0.442 28 E N 1.100 121.289 120.200 -0.018 0.000 2.195 28 E HA 0.389 4.739 4.350 -0.000 0.000 0.271 28 E C -1.236 175.351 176.600 -0.021 0.000 0.923 28 E CA -0.384 56.005 56.400 -0.019 0.000 0.790 28 E CB 1.184 30.875 29.700 -0.015 0.000 1.155 28 E HN 0.021 nan 8.360 nan 0.000 0.402 29 L N 3.678 124.885 121.223 -0.025 0.000 2.381 29 L HA 0.491 4.831 4.340 -0.000 0.000 0.268 29 L C -0.401 176.454 176.870 -0.025 0.000 0.997 29 L CA -0.949 53.875 54.840 -0.027 0.000 0.818 29 L CB 1.998 44.035 42.059 -0.036 0.000 1.310 29 L HN 0.474 nan 8.230 nan 0.000 0.416 30 K N 2.502 122.889 120.400 -0.022 0.000 2.265 30 K HA 0.481 4.801 4.320 -0.000 0.000 0.267 30 K C -0.951 175.637 176.600 -0.020 0.000 0.994 30 K CA -0.576 55.699 56.287 -0.019 0.000 0.860 30 K CB 1.752 34.243 32.500 -0.014 0.000 1.099 30 K HN 0.363 nan 8.250 nan 0.000 0.448 31 V N 6.489 126.389 119.914 -0.023 0.000 2.655 31 V HA 0.020 4.140 4.120 -0.000 0.000 0.300 31 V C 1.262 177.348 176.094 -0.014 0.000 1.044 31 V CA 0.458 62.744 62.300 -0.023 0.000 1.095 31 V CB 0.891 32.695 31.823 -0.031 0.000 0.952 31 V HN 0.847 nan 8.190 nan 0.000 0.485 32 I N 1.549 122.115 120.570 -0.007 0.000 4.197 32 I HA 0.175 4.345 4.170 -0.000 0.000 0.307 32 I C 0.670 176.794 176.117 0.011 0.000 1.236 32 I CA 0.544 61.845 61.300 0.002 0.000 1.321 32 I CB 0.886 38.889 38.000 0.004 0.000 1.309 32 I HN 0.630 nan 8.210 nan 0.000 0.450 33 S N -0.350 115.359 115.700 0.015 0.000 2.615 33 S HA 0.520 4.990 4.470 -0.000 0.000 0.269 33 S C -0.945 173.677 174.600 0.036 0.000 1.161 33 S CA -0.484 57.736 58.200 0.034 0.000 0.817 33 S CB 3.025 66.253 63.200 0.046 0.000 1.131 33 S HN -0.187 nan 8.310 nan 0.000 0.467 34 V N 2.221 122.171 119.914 0.060 0.000 2.378 34 V HA 0.346 4.466 4.120 -0.000 0.000 0.288 34 V C -0.238 175.941 176.094 0.143 0.000 1.016 34 V CA -0.648 61.694 62.300 0.069 0.000 0.840 34 V CB 0.961 32.770 31.823 -0.024 0.000 0.994 34 V HN 0.962 nan 8.190 nan 0.000 0.431 35 H N 3.859 122.968 119.070 0.065 0.000 3.094 35 H HA 0.335 4.891 4.556 0.000 0.000 0.320 35 H C 1.352 176.743 175.328 0.105 0.000 1.000 35 H CA 1.951 58.045 56.048 0.076 0.000 1.413 35 H CB 0.590 30.393 29.762 0.067 0.000 1.405 35 H HN 1.054 nan 8.280 nan 0.000 0.586 36 G N 3.258 111.867 108.800 -0.318 0.000 2.168 36 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.263 36 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.263 36 G C -0.153 174.762 174.900 0.026 0.000 0.977 36 G CA 0.579 45.594 45.100 -0.140 0.000 0.659 36 G HN 0.756 nan 8.290 nan 0.000 0.533 37 Y N 1.815 122.084 120.300 -0.051 0.000 2.342 37 Y HA 0.580 5.130 4.550 -0.000 0.000 0.334 37 Y C 0.293 176.177 175.900 -0.025 0.000 1.067 37 Y CA -0.598 57.489 58.100 -0.020 0.000 1.128 37 Y CB 1.743 40.203 38.460 0.001 0.000 1.200 37 Y HN 0.586 nan 8.280 nan 0.000 0.464 38 S N 3.909 119.129 115.700 -0.801 0.000 2.557 38 S HA 0.778 5.248 4.470 -0.000 0.000 0.291 38 S C -0.117 173.915 174.600 -0.947 0.000 1.116 38 S CA -0.247 57.599 58.200 -0.590 0.000 0.992 38 S CB 1.400 64.422 63.200 -0.296 0.000 1.028 38 S HN 1.016 nan 8.310 nan 0.000 0.484 39 G N 1.080 109.542 108.800 -0.563 0.000 3.286 39 G HA2 0.646 4.606 3.960 -0.000 0.000 0.173 39 G HA3 0.646 4.606 3.960 -0.000 0.000 0.173 39 G C -0.209 174.611 174.900 -0.133 0.000 1.704 39 G CA -0.049 44.876 45.100 -0.292 0.000 1.041 39 G HN 1.071 nan 8.290 nan 0.000 0.561 40 T N -1.293 113.242 114.554 -0.031 0.000 2.840 40 T HA 0.377 4.727 4.350 -0.000 0.000 0.317 40 T C -0.952 173.750 174.700 0.003 0.000 1.401 40 T CA -0.649 61.439 62.100 -0.020 0.000 1.028 40 T CB 1.434 70.298 68.868 -0.008 0.000 1.317 40 T HN 0.534 nan 8.240 nan 0.000 0.495 41 K N 2.592 122.991 120.400 -0.002 0.000 2.543 41 K HA -0.096 4.224 4.320 -0.000 0.000 0.279 41 K C 0.568 177.176 176.600 0.014 0.000 1.001 41 K CA 1.005 57.295 56.287 0.005 0.000 1.088 41 K CB 0.019 32.519 32.500 0.001 0.000 0.863 41 K HN 0.687 nan 8.250 nan 0.000 0.488 42 N N 0.731 119.441 118.700 0.017 0.000 2.951 42 N HA -0.250 4.490 4.740 -0.000 0.000 0.218 42 N C -0.230 175.298 175.510 0.030 0.000 0.858 42 N CA 1.358 54.420 53.050 0.020 0.000 1.050 42 N CB -0.901 37.595 38.487 0.016 0.000 1.012 42 N HN 0.739 nan 8.380 nan 0.000 0.611 43 R N 2.087 122.611 120.500 0.041 0.000 2.370 43 R HA 0.217 4.557 4.340 -0.000 0.000 0.309 43 R C 0.194 176.539 176.300 0.074 0.000 1.059 43 R CA -0.123 56.013 56.100 0.061 0.000 0.981 43 R CB 0.233 30.583 30.300 0.085 0.000 0.972 43 R HN 0.144 nan 8.270 nan 0.000 0.437 44 L N 7.907 129.163 121.223 0.055 0.000 2.418 44 L HA 0.252 4.592 4.340 -0.000 0.000 0.274 44 L C -1.585 175.317 176.870 0.054 0.000 1.135 44 L CA -1.977 52.890 54.840 0.045 0.000 0.870 44 L CB 0.577 42.648 42.059 0.020 0.000 1.154 44 L HN 0.536 nan 8.230 nan 0.000 0.462 45 P HA -0.015 nan 4.420 nan 0.000 0.260 45 P C -0.909 176.290 177.300 -0.168 0.000 1.185 45 P CA 0.144 63.275 63.100 0.051 0.000 0.763 45 P CB 0.250 32.029 31.700 0.133 0.000 0.776 46 K N 2.389 122.541 120.400 -0.413 0.000 2.123 46 K HA 0.855 5.175 4.320 -0.000 0.000 0.248 46 K C -0.798 175.566 176.600 -0.393 0.000 0.969 46 K CA -1.153 54.934 56.287 -0.333 0.000 0.882 46 K CB 1.834 34.194 32.500 -0.234 0.000 1.080 46 K HN 0.387 nan 8.250 nan 0.000 0.441 47 A N 0.859 123.553 122.820 -0.210 0.000 2.549 47 A HA 0.787 5.107 4.320 -0.000 0.000 0.297 47 A C -0.819 176.711 177.584 -0.090 0.000 1.061 47 A CA -0.310 51.636 52.037 -0.151 0.000 0.690 47 A CB 1.967 20.898 19.000 -0.114 0.000 1.287 47 A HN 0.925 nan 8.150 nan 0.000 0.402 48 G N -0.460 108.304 108.800 -0.061 0.000 2.870 48 G HA2 0.551 4.511 3.960 -0.000 0.000 0.299 48 G HA3 0.551 4.511 3.960 -0.000 0.000 0.299 48 G C -0.954 173.930 174.900 -0.025 0.000 1.324 48 G CA -0.885 44.192 45.100 -0.038 0.000 0.808 48 G HN 0.906 nan 8.290 nan 0.000 0.535 49 L N 0.981 122.192 121.223 -0.020 0.000 2.601 49 L HA 0.298 4.638 4.340 -0.000 0.000 0.277 49 L C 1.610 178.499 176.870 0.031 0.000 1.219 49 L CA 1.916 56.744 54.840 -0.019 0.000 0.915 49 L CB 0.446 42.500 42.059 -0.008 0.000 1.160 49 L HN 1.462 nan 8.230 nan 0.000 0.494 50 G N 2.314 111.151 108.800 0.062 0.000 2.175 50 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 50 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 50 G C 0.081 175.117 174.900 0.227 0.000 0.982 50 G CA -0.055 45.150 45.100 0.176 0.000 0.641 50 G HN 0.620 nan 8.290 nan 0.000 0.527 51 D N 0.328 120.794 120.400 0.110 0.000 2.283 51 D HA 0.443 5.083 4.640 -0.000 0.000 0.248 51 D C 0.303 176.637 176.300 0.056 0.000 1.072 51 D CA -0.045 54.019 54.000 0.106 0.000 0.929 51 D CB 1.343 42.167 40.800 0.040 0.000 1.182 51 D HN 0.298 nan 8.370 nan 0.000 0.433 52 K N 2.546 123.001 120.400 0.091 0.000 2.281 52 K HA 0.363 4.683 4.320 -0.000 0.000 0.272 52 K C -0.245 176.374 176.600 0.031 0.000 1.048 52 K CA -0.500 55.774 56.287 -0.021 0.000 0.898 52 K CB 0.256 32.733 32.500 -0.037 0.000 1.128 52 K HN 0.456 nan 8.250 nan 0.000 0.460 53 I N 0.080 120.636 120.570 -0.024 0.000 2.707 53 I HA 0.481 4.651 4.170 -0.000 0.000 0.309 53 I C -0.389 175.725 176.117 -0.004 0.000 1.001 53 I CA -0.749 60.551 61.300 0.001 0.000 1.129 53 I CB 2.106 40.089 38.000 -0.028 0.000 1.308 53 I HN 0.271 nan 8.210 nan 0.000 0.466 54 T N 3.517 118.081 114.554 0.016 0.000 2.907 54 T HA 0.655 5.005 4.350 -0.000 0.000 0.284 54 T C -0.196 174.500 174.700 -0.007 0.000 1.004 54 T CA -0.358 61.748 62.100 0.010 0.000 1.063 54 T CB 1.763 70.648 68.868 0.029 0.000 0.992 54 T HN 0.474 nan 8.240 nan 0.000 0.483 55 V N 1.573 121.478 119.914 -0.014 0.000 3.188 55 V HA 0.757 4.877 4.120 -0.000 0.000 0.305 55 V C -0.557 175.528 176.094 -0.016 0.000 1.232 55 V CA -1.116 61.172 62.300 -0.019 0.000 1.043 55 V CB 2.511 34.315 31.823 -0.032 0.000 1.068 55 V HN 1.015 nan 8.190 nan 0.000 0.439 56 S N 0.428 116.119 115.700 -0.015 0.000 2.513 56 S HA 0.778 5.248 4.470 -0.000 0.000 0.299 56 S C -0.972 173.619 174.600 -0.015 0.000 1.087 56 S CA -0.720 57.473 58.200 -0.013 0.000 1.012 56 S CB 1.800 64.995 63.200 -0.009 0.000 1.044 56 S HN 0.567 nan 8.310 nan 0.000 0.485 57 V N 3.730 123.635 119.914 -0.015 0.000 2.408 57 V HA 0.229 4.349 4.120 -0.000 0.000 0.267 57 V C 1.066 177.153 176.094 -0.013 0.000 1.047 57 V CA -0.110 62.181 62.300 -0.016 0.000 0.937 57 V CB 0.394 32.208 31.823 -0.016 0.000 0.999 57 V HN 1.145 nan 8.190 nan 0.000 0.472 58 T N 3.955 118.501 114.554 -0.013 0.000 2.939 58 T HA 0.110 4.460 4.350 -0.000 0.000 0.254 58 T C 0.614 175.308 174.700 -0.010 0.000 1.041 58 T CA 0.865 62.958 62.100 -0.011 0.000 1.142 58 T CB 0.117 68.978 68.868 -0.011 0.000 0.874 58 T HN 0.525 nan 8.240 nan 0.000 0.452 59 K N 0.013 120.406 120.400 -0.011 0.000 2.426 59 K HA 0.616 4.936 4.320 -0.000 0.000 0.251 59 K C -0.227 176.366 176.600 -0.011 0.000 0.941 59 K CA -0.682 55.599 56.287 -0.010 0.000 0.808 59 K CB 2.624 35.118 32.500 -0.009 0.000 1.265 59 K HN 0.294 nan 8.250 nan 0.000 0.432 60 G N 0.119 108.914 108.800 -0.009 0.000 2.320 60 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.274 60 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.274 60 G C -0.925 173.970 174.900 -0.008 0.000 1.324 60 G CA -0.691 44.403 45.100 -0.010 0.000 0.957 60 G HN 0.608 nan 8.290 nan 0.000 0.481 61 T N -0.001 114.548 114.554 -0.009 0.000 2.940 61 T HA 0.446 4.796 4.350 -0.000 0.000 0.309 61 T C -1.117 173.579 174.700 -0.007 0.000 1.056 61 T CA -0.057 62.038 62.100 -0.007 0.000 1.137 61 T CB 1.436 70.300 68.868 -0.008 0.000 0.976 61 T HN 0.256 nan 8.240 nan 0.000 0.547 62 P HA -0.179 nan 4.420 nan 0.000 0.218 62 P C 1.624 178.921 177.300 -0.006 0.000 1.154 62 P CA 1.119 64.216 63.100 -0.005 0.000 0.872 62 P CB 0.087 31.784 31.700 -0.005 0.000 0.790 63 E N -1.569 118.627 120.200 -0.006 0.000 2.153 63 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 63 E C 1.823 178.418 176.600 -0.007 0.000 0.988 63 E CA 1.108 57.505 56.400 -0.006 0.000 0.811 63 E CB -0.476 29.220 29.700 -0.006 0.000 0.746 63 E HN 0.304 nan 8.360 nan 0.000 0.466 64 M N -0.046 119.549 119.600 -0.009 0.000 2.394 64 M HA 0.049 4.529 4.480 -0.000 0.000 0.266 64 M C 0.921 177.215 176.300 -0.010 0.000 1.098 64 M CA 0.325 55.619 55.300 -0.010 0.000 1.149 64 M CB -0.349 32.243 32.600 -0.012 0.000 1.369 64 M HN -0.128 nan 8.290 nan 0.000 0.450 65 R N 0.959 121.453 120.500 -0.009 0.000 2.638 65 R HA -0.038 4.302 4.340 -0.000 0.000 0.268 65 R C 0.577 176.872 176.300 -0.008 0.000 1.006 65 R CA 0.527 56.621 56.100 -0.008 0.000 1.088 65 R CB 0.338 30.633 30.300 -0.007 0.000 0.950 65 R HN 0.304 nan 8.270 nan 0.000 0.419 66 R N -0.243 120.252 120.500 -0.008 0.000 3.749 66 R HA -0.241 4.099 4.340 -0.000 0.000 0.476 66 R C -0.321 175.975 176.300 -0.006 0.000 0.814 66 R CA 1.294 57.390 56.100 -0.006 0.000 1.494 66 R CB -1.027 29.270 30.300 -0.005 0.000 2.164 66 R HN 0.704 nan 8.270 nan 0.000 0.473 67 Q N 0.949 120.744 119.800 -0.008 0.000 2.373 67 Q HA 0.283 4.623 4.340 -0.000 0.000 0.255 67 Q C -0.217 175.777 176.000 -0.009 0.000 0.980 67 Q CA 0.168 55.966 55.803 -0.008 0.000 0.882 67 Q CB 1.319 30.051 28.738 -0.010 0.000 1.249 67 Q HN -0.057 nan 8.270 nan 0.000 0.438 68 V N 5.039 124.949 119.914 -0.007 0.000 2.259 68 V HA 0.269 4.389 4.120 -0.000 0.000 0.267 68 V C -0.140 175.949 176.094 -0.008 0.000 1.051 68 V CA -0.104 62.192 62.300 -0.006 0.000 0.830 68 V CB 0.019 31.842 31.823 -0.001 0.000 1.080 68 V HN 0.544 nan 8.190 nan 0.000 0.467 69 L N 2.722 123.936 121.223 -0.015 0.000 2.347 69 L HA 0.684 5.024 4.340 -0.000 0.000 0.268 69 L C 0.183 177.038 176.870 -0.025 0.000 1.019 69 L CA -0.828 54.000 54.840 -0.020 0.000 0.806 69 L CB 1.522 43.564 42.059 -0.027 0.000 1.339 69 L HN 0.386 nan 8.230 nan 0.000 0.463 70 E N -0.435 119.744 120.200 -0.036 0.000 2.212 70 E HA 0.769 5.119 4.350 -0.000 0.000 0.270 70 E C -1.193 175.357 176.600 -0.084 0.000 0.956 70 E CA -0.520 55.850 56.400 -0.050 0.000 0.825 70 E CB 2.139 31.809 29.700 -0.051 0.000 1.167 70 E HN 0.643 nan 8.360 nan 0.000 0.400 71 A N 1.491 124.244 122.820 -0.113 0.000 2.581 71 A HA 0.652 4.972 4.320 -0.000 0.000 0.290 71 A C -1.643 175.801 177.584 -0.234 0.000 1.119 71 A CA -0.588 51.354 52.037 -0.157 0.000 0.670 71 A CB 1.415 20.345 19.000 -0.116 0.000 1.280 71 A HN 0.330 nan 8.150 nan 0.000 0.425 72 V N 0.209 119.946 119.914 -0.294 0.000 2.735 72 V HA 0.486 4.606 4.120 -0.000 0.000 0.310 72 V C -0.425 175.525 176.094 -0.240 0.000 1.061 72 V CA -0.680 61.382 62.300 -0.397 0.000 0.913 72 V CB 1.829 33.194 31.823 -0.762 0.000 1.005 72 V HN 0.723 nan 8.190 nan 0.000 0.428 73 V N 5.075 124.886 119.914 -0.171 0.000 2.427 73 V HA 0.148 4.268 4.120 -0.000 0.000 0.268 73 V C 0.852 176.866 176.094 -0.133 0.000 1.046 73 V CA 0.224 62.446 62.300 -0.129 0.000 0.970 73 V CB 1.144 32.912 31.823 -0.090 0.000 1.001 73 V HN 0.744 nan 8.190 nan 0.000 0.476 74 V N 5.267 125.078 119.914 -0.171 0.000 2.795 74 V HA 0.220 4.340 4.120 -0.000 0.000 0.243 74 V C 0.907 176.761 176.094 -0.400 0.000 1.069 74 V CA 1.002 63.178 62.300 -0.206 0.000 1.089 74 V CB -0.031 31.690 31.823 -0.169 0.000 0.756 74 V HN 0.799 nan 8.190 nan 0.000 0.471 75 R N 0.340 120.570 120.500 -0.450 0.000 2.698 75 R HA 0.636 4.976 4.340 -0.000 0.000 0.275 75 R C -1.230 174.839 176.300 -0.386 0.000 1.001 75 R CA -0.503 55.119 56.100 -0.797 0.000 0.896 75 R CB 2.137 31.981 30.300 -0.760 0.000 1.218 75 R HN 0.437 nan 8.270 nan 0.000 0.462 76 Q N 1.319 120.960 119.800 -0.265 0.000 2.340 76 Q HA 0.419 4.759 4.340 -0.000 0.000 0.276 76 Q C -0.282 175.797 176.000 0.132 0.000 1.048 76 Q CA -1.038 54.747 55.803 -0.029 0.000 0.832 76 Q CB 2.322 31.047 28.738 -0.022 0.000 1.373 76 Q HN 0.445 nan 8.270 nan 0.000 0.409 77 R N 0.619 121.176 120.500 0.096 0.000 2.096 77 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 77 R C 0.293 176.649 176.300 0.093 0.000 1.127 77 R CA 1.079 57.244 56.100 0.108 0.000 0.968 77 R CB -0.061 30.276 30.300 0.061 0.000 0.861 77 R HN 0.458 nan 8.270 nan 0.000 0.440 78 K N 1.839 122.280 120.400 0.068 0.000 2.401 78 K HA 0.081 4.401 4.320 -0.000 0.000 0.278 78 K C -2.416 174.228 176.600 0.074 0.000 1.018 78 K CA -1.828 54.491 56.287 0.053 0.000 0.981 78 K CB 0.608 33.128 32.500 0.033 0.000 0.933 78 K HN -0.229 nan 8.250 nan 0.000 0.477 79 P HA 0.078 nan 4.420 nan 0.000 0.270 79 P C -0.755 176.582 177.300 0.062 0.000 1.227 79 P CA 0.011 63.144 63.100 0.055 0.000 0.788 79 P CB 0.320 32.037 31.700 0.029 0.000 0.926 80 I N -2.822 117.787 120.570 0.065 0.000 2.865 80 I HA 0.661 4.831 4.170 -0.000 0.000 0.302 80 I C -0.863 175.280 176.117 0.044 0.000 1.140 80 I CA -1.476 59.861 61.300 0.062 0.000 1.021 80 I CB 2.906 40.962 38.000 0.092 0.000 1.233 80 I HN 0.100 nan 8.210 nan 0.000 0.427 81 R N 3.776 124.297 120.500 0.036 0.000 2.387 81 R HA 0.571 4.911 4.340 -0.000 0.000 0.314 81 R C -0.859 175.457 176.300 0.026 0.000 0.958 81 R CA -0.648 55.467 56.100 0.025 0.000 0.846 81 R CB 1.474 31.786 30.300 0.020 0.000 1.147 81 R HN 0.774 nan 8.270 nan 0.000 0.447 82 R N 4.044 124.556 120.500 0.021 0.000 2.532 82 R HA 0.231 4.571 4.340 -0.000 0.000 0.272 82 R C -1.701 174.607 176.300 0.014 0.000 1.032 82 R CA -1.980 54.131 56.100 0.019 0.000 1.089 82 R CB 1.001 31.311 30.300 0.017 0.000 1.098 82 R HN 0.477 nan 8.270 nan 0.000 0.526 83 P HA -0.246 nan 4.420 nan 0.000 0.218 83 P C 0.349 177.653 177.300 0.007 0.000 1.150 83 P CA 1.493 64.599 63.100 0.009 0.000 0.841 83 P CB 0.091 31.796 31.700 0.009 0.000 0.784 84 D N -2.186 118.218 120.400 0.006 0.000 2.319 84 D HA 0.052 4.692 4.640 -0.000 0.000 0.230 84 D C 1.436 177.737 176.300 0.002 0.000 1.094 84 D CA 0.589 54.591 54.000 0.003 0.000 0.856 84 D CB -0.624 40.177 40.800 0.002 0.000 0.915 84 D HN 0.257 nan 8.370 nan 0.000 0.517 85 G N 0.223 109.026 108.800 0.004 0.000 2.363 85 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.238 85 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.238 85 G C 0.636 175.537 174.900 0.002 0.000 1.062 85 G CA 0.380 45.483 45.100 0.004 0.000 0.629 85 G HN 0.485 nan 8.290 nan 0.000 0.514 86 T N 3.664 118.217 114.554 -0.001 0.000 2.937 86 T HA 0.432 4.782 4.350 -0.000 0.000 0.316 86 T C 0.683 175.381 174.700 -0.004 0.000 1.079 86 T CA 0.221 62.318 62.100 -0.006 0.000 1.131 86 T CB 0.733 69.595 68.868 -0.010 0.000 1.000 86 T HN 0.394 nan 8.240 nan 0.000 0.549 87 R N 1.451 121.946 120.500 -0.009 0.000 2.598 87 R HA 0.672 5.012 4.340 -0.000 0.000 0.279 87 R C -0.872 175.413 176.300 -0.024 0.000 0.984 87 R CA -0.691 55.405 56.100 -0.006 0.000 0.999 87 R CB 1.391 31.689 30.300 -0.004 0.000 1.114 87 R HN 0.393 nan 8.270 nan 0.000 0.493 88 V N 2.499 122.403 119.914 -0.017 0.000 2.638 88 V HA 0.476 4.596 4.120 -0.000 0.000 0.306 88 V C -0.349 175.714 176.094 -0.051 0.000 1.052 88 V CA -0.886 61.372 62.300 -0.070 0.000 0.885 88 V CB 2.091 33.883 31.823 -0.052 0.000 0.999 88 V HN 0.769 nan 8.190 nan 0.000 0.424 89 K N 3.010 123.312 120.400 -0.163 0.000 2.508 89 K HA 0.784 5.104 4.320 -0.000 0.000 0.260 89 K C -1.780 174.680 176.600 -0.233 0.000 0.949 89 K CA -0.725 55.535 56.287 -0.045 0.000 0.834 89 K CB 2.371 34.875 32.500 0.007 0.000 1.365 89 K HN 0.281 nan 8.250 nan 0.000 0.437 90 F N 0.521 120.471 119.950 0.000 0.000 2.518 90 F HA 0.294 4.821 4.527 -0.000 0.000 0.338 90 F C 1.792 177.591 175.800 -0.002 0.000 1.065 90 F CA -0.948 57.052 58.000 -0.001 0.000 1.012 90 F CB 1.090 40.090 39.000 -0.001 0.000 1.297 90 F HN 0.770 nan 8.300 nan 0.000 0.489 91 E N 0.361 120.679 120.200 0.197 0.000 2.216 91 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 91 E C -0.516 176.140 176.600 0.094 0.000 0.988 91 E CA 0.963 57.425 56.400 0.104 0.000 0.834 91 E CB -0.096 29.650 29.700 0.077 0.000 0.772 91 E HN 0.765 nan 8.360 nan 0.000 0.479 92 D N -1.099 119.371 120.400 0.117 0.000 2.677 92 D HA 0.155 4.795 4.640 -0.000 0.000 0.298 92 D C -0.780 175.537 176.300 0.029 0.000 1.250 92 D CA -0.749 53.285 54.000 0.057 0.000 0.888 92 D CB -0.021 40.799 40.800 0.033 0.000 1.397 92 D HN -0.190 nan 8.370 nan 0.000 0.461 93 N N -0.522 118.173 118.700 -0.008 0.000 2.408 93 N HA 0.651 5.391 4.740 -0.000 0.000 0.280 93 N C -0.943 174.527 175.510 -0.066 0.000 1.002 93 N CA -0.425 52.597 53.050 -0.046 0.000 0.907 93 N CB 1.847 40.314 38.487 -0.034 0.000 1.161 93 N HN 0.638 nan 8.380 nan 0.000 0.488 94 A N 0.854 123.609 122.820 -0.109 0.000 2.539 94 A HA 0.915 5.235 4.320 -0.000 0.000 0.296 94 A C -1.306 176.207 177.584 -0.119 0.000 1.073 94 A CA -0.647 51.329 52.037 -0.101 0.000 0.700 94 A CB 1.762 20.705 19.000 -0.095 0.000 1.296 94 A HN 0.674 nan 8.150 nan 0.000 0.405 95 A N 0.070 122.830 122.820 -0.100 0.000 2.556 95 A HA 0.785 5.105 4.320 -0.000 0.000 0.294 95 A C -1.441 176.081 177.584 -0.103 0.000 1.091 95 A CA -0.522 51.448 52.037 -0.113 0.000 0.704 95 A CB 1.528 20.465 19.000 -0.105 0.000 1.300 95 A HN 1.478 nan 8.150 nan 0.000 0.406 96 V N 2.254 122.094 119.914 -0.124 0.000 2.444 96 V HA 0.314 4.434 4.120 -0.000 0.000 0.294 96 V C 0.004 176.026 176.094 -0.120 0.000 1.022 96 V CA -0.309 61.925 62.300 -0.109 0.000 0.850 96 V CB 1.258 33.016 31.823 -0.108 0.000 0.992 96 V HN 0.758 nan 8.190 nan 0.000 0.426 97 I N 4.702 125.218 120.570 -0.089 0.000 2.815 97 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 97 I C 0.011 176.073 176.117 -0.092 0.000 1.209 97 I CA 0.686 61.935 61.300 -0.084 0.000 1.431 97 I CB 0.547 38.512 38.000 -0.058 0.000 1.351 97 I HN 0.292 nan 8.210 nan 0.000 0.585 98 V N 4.157 124.013 119.914 -0.097 0.000 3.130 98 V HA 0.296 4.416 4.120 -0.000 0.000 0.310 98 V C -0.637 175.419 176.094 -0.064 0.000 1.158 98 V CA -0.673 61.570 62.300 -0.094 0.000 1.029 98 V CB 2.364 34.095 31.823 -0.154 0.000 1.057 98 V HN 0.938 nan 8.190 nan 0.000 0.436 99 D N -0.094 120.278 120.400 -0.046 0.000 2.567 99 D HA 0.283 4.923 4.640 -0.000 0.000 0.275 99 D C 0.786 177.071 176.300 -0.024 0.000 1.195 99 D CA -0.384 53.598 54.000 -0.029 0.000 1.087 99 D CB 0.553 41.342 40.800 -0.018 0.000 1.165 99 D HN 0.485 nan 8.370 nan 0.000 0.609 100 E N -0.989 119.204 120.200 -0.012 0.000 2.153 100 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 100 E C 0.831 177.431 176.600 -0.000 0.000 0.988 100 E CA 0.841 57.238 56.400 -0.005 0.000 0.811 100 E CB -0.168 29.533 29.700 0.002 0.000 0.746 100 E HN 0.360 nan 8.360 nan 0.000 0.466 101 N N 0.651 119.353 118.700 0.003 0.000 2.336 101 N HA -0.017 4.723 4.740 -0.000 0.000 0.189 101 N C -0.493 175.034 175.510 0.028 0.000 1.113 101 N CA 0.299 53.358 53.050 0.014 0.000 0.858 101 N CB 0.579 39.073 38.487 0.012 0.000 0.970 101 N HN 0.187 nan 8.380 nan 0.000 0.471 102 E N 0.193 120.403 120.200 0.017 0.000 2.957 102 E HA -0.125 4.225 4.350 -0.000 0.000 0.287 102 E C -1.227 175.387 176.600 0.023 0.000 0.976 102 E CA 0.442 56.859 56.400 0.030 0.000 0.907 102 E CB -1.326 28.467 29.700 0.156 0.000 1.456 102 E HN 0.350 nan 8.360 nan 0.000 0.421 103 D N 1.672 122.074 120.400 0.003 0.000 2.198 103 D HA 0.197 4.837 4.640 -0.000 0.000 0.245 103 D C -2.135 174.152 176.300 -0.021 0.000 1.079 103 D CA -1.670 52.331 54.000 0.001 0.000 0.854 103 D CB 1.037 41.839 40.800 0.003 0.000 1.148 103 D HN -0.089 nan 8.370 nan 0.000 0.456 104 P HA -0.056 nan 4.420 nan 0.000 0.261 104 P C 0.769 178.051 177.300 -0.030 0.000 1.183 104 P CA 0.025 63.102 63.100 -0.038 0.000 0.761 104 P CB 1.080 32.762 31.700 -0.031 0.000 0.785 105 R N 3.066 123.544 120.500 -0.037 0.000 2.120 105 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 105 R C 1.241 177.527 176.300 -0.023 0.000 1.123 105 R CA 1.470 57.553 56.100 -0.028 0.000 0.975 105 R CB -0.385 29.896 30.300 -0.032 0.000 0.866 105 R HN 0.626 nan 8.270 nan 0.000 0.446 106 G N -1.591 107.194 108.800 -0.025 0.000 2.543 106 G HA2 0.153 4.113 3.960 -0.000 0.000 0.290 106 G HA3 0.153 4.113 3.960 -0.000 0.000 0.290 106 G C 0.187 175.078 174.900 -0.016 0.000 1.310 106 G CA -0.236 44.852 45.100 -0.020 0.000 1.025 106 G HN 0.156 nan 8.290 nan 0.000 0.502 107 T N -0.255 114.291 114.554 -0.012 0.000 3.023 107 T HA 0.217 4.567 4.350 -0.000 0.000 0.249 107 T C 0.344 175.039 174.700 -0.007 0.000 1.050 107 T CA 0.638 62.733 62.100 -0.008 0.000 1.088 107 T CB 0.088 68.953 68.868 -0.006 0.000 0.946 107 T HN 0.551 nan 8.240 nan 0.000 0.480 108 E N 0.934 121.128 120.200 -0.009 0.000 2.292 108 E HA 0.477 4.827 4.350 -0.000 0.000 0.272 108 E C -1.372 175.221 176.600 -0.011 0.000 0.881 108 E CA -0.544 55.852 56.400 -0.007 0.000 0.754 108 E CB 2.321 32.018 29.700 -0.005 0.000 1.201 108 E HN 0.122 nan 8.360 nan 0.000 0.425 109 L N 3.292 124.510 121.223 -0.009 0.000 2.259 109 L HA 0.349 4.689 4.340 -0.000 0.000 0.288 109 L C 0.039 176.905 176.870 -0.007 0.000 1.051 109 L CA -0.610 54.222 54.840 -0.013 0.000 0.824 109 L CB 0.188 42.239 42.059 -0.012 0.000 1.206 109 L HN 0.326 nan 8.230 nan 0.000 0.429 110 K N 2.624 123.018 120.400 -0.010 0.000 2.326 110 K HA 0.489 4.809 4.320 -0.000 0.000 0.275 110 K C 0.710 177.311 176.600 0.001 0.000 1.018 110 K CA 0.088 56.373 56.287 -0.004 0.000 0.962 110 K CB 0.919 33.415 32.500 -0.006 0.000 0.953 110 K HN 0.775 nan 8.250 nan 0.000 0.475 111 G N 2.812 111.620 108.800 0.012 0.000 2.888 111 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.441 111 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.441 111 G C -2.486 172.436 174.900 0.037 0.000 1.461 111 G CA -0.960 44.157 45.100 0.027 0.000 0.897 111 G HN 0.480 nan 8.290 nan 0.000 0.547 112 P HA 0.643 nan 4.420 nan 0.000 0.277 112 P C 0.080 177.431 177.300 0.086 0.000 1.276 112 P CA -0.228 62.934 63.100 0.104 0.000 0.788 112 P CB 0.869 32.673 31.700 0.172 0.000 1.114 113 I N -1.523 119.116 120.570 0.114 0.000 2.913 113 I HA 0.392 4.562 4.170 -0.000 0.000 0.302 113 I C -0.262 175.941 176.117 0.142 0.000 1.246 113 I CA -1.415 59.914 61.300 0.049 0.000 1.010 113 I CB 2.225 40.237 38.000 0.020 0.000 1.259 113 I HN 0.312 nan 8.210 nan 0.000 0.434 114 A N 3.444 126.316 122.820 0.088 0.000 2.401 114 A HA 0.333 4.653 4.320 -0.000 0.000 0.259 114 A C 1.252 178.907 177.584 0.118 0.000 1.103 114 A CA -0.340 51.818 52.037 0.203 0.000 0.789 114 A CB 0.341 19.439 19.000 0.163 0.000 1.035 114 A HN 0.952 nan 8.150 nan 0.000 0.491 115 R N 1.313 121.882 120.500 0.114 0.000 2.127 115 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 115 R C 0.741 177.077 176.300 0.060 0.000 1.134 115 R CA 2.021 58.165 56.100 0.073 0.000 0.975 115 R CB -0.353 29.983 30.300 0.059 0.000 0.865 115 R HN 0.684 nan 8.270 nan 0.000 0.447 116 E N 0.999 121.239 120.200 0.067 0.000 2.160 116 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 116 E C 1.942 178.571 176.600 0.048 0.000 0.991 116 E CA 1.381 57.810 56.400 0.049 0.000 0.810 116 E CB -0.050 29.683 29.700 0.055 0.000 0.742 116 E HN 0.182 nan 8.360 nan 0.000 0.466 117 V N 0.690 120.650 119.914 0.078 0.000 2.594 117 V HA -0.254 3.866 4.120 -0.000 0.000 0.253 117 V C 2.124 178.288 176.094 0.116 0.000 1.069 117 V CA 1.498 63.881 62.300 0.139 0.000 1.082 117 V CB -0.827 31.081 31.823 0.143 0.000 0.680 117 V HN 0.343 nan 8.190 nan 0.000 0.469 118 A N -0.421 122.437 122.820 0.064 0.000 1.845 118 A HA -0.298 4.022 4.320 -0.000 0.000 0.215 118 A C 2.141 179.716 177.584 -0.015 0.000 1.195 118 A CA 1.834 53.894 52.037 0.038 0.000 0.616 118 A CB -0.612 18.406 19.000 0.030 0.000 0.832 118 A HN 0.551 nan 8.150 nan 0.000 0.443 119 Q N -1.223 118.559 119.800 -0.031 0.000 2.458 119 Q HA -0.183 4.157 4.340 -0.000 0.000 0.215 119 Q C 2.067 177.975 176.000 -0.152 0.000 0.989 119 Q CA 1.292 57.054 55.803 -0.067 0.000 0.895 119 Q CB -0.083 28.626 28.738 -0.049 0.000 0.934 119 Q HN 0.604 nan 8.270 nan 0.000 0.475 120 R N -1.397 118.955 120.500 -0.247 0.000 2.144 120 R HA 0.140 4.480 4.340 -0.000 0.000 0.195 120 R C -0.211 175.627 176.300 -0.770 0.000 1.077 120 R CA 0.150 55.889 56.100 -0.602 0.000 1.120 120 R CB 0.722 30.466 30.300 -0.927 0.000 1.060 120 R HN 0.012 nan 8.270 nan 0.000 0.520 121 F N 0.366 120.305 119.950 -0.017 0.000 2.359 121 F HA 0.342 4.869 4.527 -0.000 0.000 0.370 121 F C 1.250 177.041 175.800 -0.016 0.000 1.077 121 F CA -0.785 57.202 58.000 -0.022 0.000 1.136 121 F CB 1.410 40.393 39.000 -0.029 0.000 1.387 121 F HN 0.112 nan 8.300 nan 0.000 0.468 122 G N 1.240 110.086 108.800 0.076 0.000 2.480 122 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.216 122 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.216 122 G C 1.796 176.733 174.900 0.061 0.000 1.200 122 G CA 1.204 46.333 45.100 0.050 0.000 0.782 122 G HN 0.579 nan 8.290 nan 0.000 0.554 123 S N 0.103 115.841 115.700 0.064 0.000 2.440 123 S HA -0.073 4.397 4.470 -0.000 0.000 0.238 123 S C 2.194 176.821 174.600 0.045 0.000 1.010 123 S CA 1.412 59.639 58.200 0.046 0.000 0.972 123 S CB -0.265 62.957 63.200 0.038 0.000 0.774 123 S HN 0.132 nan 8.310 nan 0.000 0.501 124 V N 2.025 121.982 119.914 0.073 0.000 2.407 124 V HA 0.007 4.127 4.120 -0.000 0.000 0.245 124 V C 3.102 179.224 176.094 0.046 0.000 1.041 124 V CA 1.403 63.732 62.300 0.048 0.000 1.040 124 V CB -1.418 30.441 31.823 0.060 0.000 0.671 124 V HN 0.642 nan 8.190 nan 0.000 0.455 125 A N 0.953 123.813 122.820 0.067 0.000 1.858 125 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 125 A C 2.228 179.832 177.584 0.034 0.000 1.190 125 A CA 1.977 54.045 52.037 0.051 0.000 0.617 125 A CB -0.868 18.164 19.000 0.053 0.000 0.827 125 A HN 0.685 nan 8.150 nan 0.000 0.443 126 S N -0.932 114.786 115.700 0.031 0.000 3.009 126 S HA 0.459 4.929 4.470 -0.000 0.000 0.243 126 S C 0.750 175.360 174.600 0.017 0.000 1.012 126 S CA 0.599 58.812 58.200 0.021 0.000 1.113 126 S CB -0.190 63.021 63.200 0.019 0.000 0.827 126 S HN 1.065 nan 8.310 nan 0.000 0.495 127 A N -0.329 122.501 122.820 0.017 0.000 2.606 127 A HA 0.765 5.085 4.320 -0.000 0.000 0.230 127 A C 0.829 178.418 177.584 0.010 0.000 1.279 127 A CA 0.187 52.230 52.037 0.010 0.000 1.010 127 A CB -0.095 18.909 19.000 0.006 0.000 1.271 127 A HN 0.817 nan 8.150 nan 0.000 0.584 128 A N 0.434 123.263 122.820 0.015 0.000 2.450 128 A HA 0.492 4.812 4.320 -0.000 0.000 0.255 128 A C 1.209 178.803 177.584 0.018 0.000 1.096 128 A CA 0.721 52.769 52.037 0.017 0.000 0.778 128 A CB 0.016 19.032 19.000 0.026 0.000 1.031 128 A HN 0.262 nan 8.150 nan 0.000 0.494 129 T N 2.479 117.043 114.554 0.017 0.000 2.809 129 T HA 0.090 4.440 4.350 -0.000 0.000 0.260 129 T C 0.721 175.434 174.700 0.022 0.000 1.039 129 T CA 1.263 63.374 62.100 0.017 0.000 1.141 129 T CB -0.184 68.693 68.868 0.016 0.000 0.869 129 T HN 0.663 nan 8.240 nan 0.000 0.437 130 M N 0.358 119.977 119.600 0.030 0.000 2.602 130 M HA 0.560 5.040 4.480 -0.000 0.000 0.312 130 M C -1.388 174.942 176.300 0.051 0.000 1.181 130 M CA -0.549 54.774 55.300 0.038 0.000 0.910 130 M CB 3.088 35.714 32.600 0.044 0.000 1.723 130 M HN -0.039 nan 8.290 nan 0.000 0.459 131 I N 2.234 122.836 120.570 0.053 0.000 2.531 131 I HA 0.369 4.539 4.170 -0.000 0.000 0.283 131 I C -0.790 175.369 176.117 0.069 0.000 1.083 131 I CA -0.652 60.688 61.300 0.067 0.000 1.071 131 I CB 1.556 39.586 38.000 0.051 0.000 1.210 131 I HN 0.395 nan 8.210 nan 0.000 0.450 132 V N 0.000 119.975 119.914 0.102 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.344 62.300 0.073 0.000 1.235 132 V CB 0.000 31.853 31.823 0.050 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556