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 1q81_1_L DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRHPKAGLG 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.625 32.600 0.041 0.000 1.302 2 E N 1.042 121.215 120.200 -0.045 0.000 2.383 2 E HA 0.467 4.817 4.350 -0.000 0.000 0.264 2 E C -0.362 176.204 176.600 -0.056 0.000 1.050 2 E CA -0.192 56.174 56.400 -0.056 0.000 0.896 2 E CB 1.306 30.953 29.700 -0.090 0.000 0.982 2 E HN 0.574 nan 8.360 nan 0.000 0.424 3 A N 4.150 126.947 122.820 -0.038 0.000 2.548 3 A HA -0.044 4.276 4.320 -0.000 0.000 0.247 3 A C 1.090 178.647 177.584 -0.045 0.000 1.067 3 A CA 0.119 52.139 52.037 -0.029 0.000 0.757 3 A CB 0.118 19.108 19.000 -0.018 0.000 0.996 3 A HN 0.827 nan 8.150 nan 0.000 0.504 4 L N 2.652 123.853 121.223 -0.037 0.000 2.191 4 L HA -0.040 4.300 4.340 -0.000 0.000 0.212 4 L C 1.845 178.699 176.870 -0.027 0.000 1.103 4 L CA 1.362 56.177 54.840 -0.042 0.000 0.769 4 L CB -0.337 41.711 42.059 -0.018 0.000 0.908 4 L HN 1.230 nan 8.230 nan 0.000 0.438 5 G N -0.150 108.641 108.800 -0.016 0.000 2.204 5 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.244 5 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.244 5 G C -0.013 174.888 174.900 0.002 0.000 1.062 5 G CA 0.211 45.306 45.100 -0.009 0.000 0.798 5 G HN 0.786 nan 8.290 nan 0.000 0.496 6 A N -1.094 121.730 122.820 0.006 0.000 2.522 6 A HA 0.646 4.966 4.320 -0.000 0.000 0.291 6 A C -1.546 176.049 177.584 0.017 0.000 1.039 6 A CA -0.339 51.707 52.037 0.015 0.000 0.643 6 A CB 0.818 19.833 19.000 0.026 0.000 1.310 6 A HN 0.235 nan 8.150 nan 0.000 0.436 7 D N 0.858 121.271 120.400 0.021 0.000 2.344 7 D HA 0.537 5.177 4.640 -0.000 0.000 0.239 7 D C -0.849 175.467 176.300 0.027 0.000 1.064 7 D CA 0.126 54.138 54.000 0.021 0.000 0.829 7 D CB 1.964 42.775 40.800 0.018 0.000 1.129 7 D HN 0.312 nan 8.370 nan 0.000 0.506 8 V N 1.977 121.907 119.914 0.027 0.000 2.667 8 V HA 0.389 4.509 4.120 -0.000 0.000 0.308 8 V C 0.462 176.569 176.094 0.021 0.000 1.048 8 V CA -0.578 61.739 62.300 0.028 0.000 0.928 8 V CB 2.140 33.980 31.823 0.028 0.000 1.004 8 V HN 0.471 nan 8.190 nan 0.000 0.444 9 T N 3.318 117.885 114.554 0.021 0.000 2.947 9 T HA 0.274 4.624 4.350 -0.000 0.000 0.337 9 T C -0.212 174.491 174.700 0.005 0.000 1.139 9 T CA -0.369 61.739 62.100 0.014 0.000 0.992 9 T CB 0.559 69.438 68.868 0.017 0.000 1.043 9 T HN 0.675 nan 8.240 nan 0.000 0.498 10 Q N 1.667 121.461 119.800 -0.011 0.000 2.339 10 Q HA 0.190 4.530 4.340 -0.000 0.000 0.308 10 Q C 1.386 177.374 176.000 -0.021 0.000 1.097 10 Q CA 0.324 56.109 55.803 -0.031 0.000 1.007 10 Q CB 0.089 28.784 28.738 -0.071 0.000 1.051 10 Q HN 0.814 nan 8.270 nan 0.000 0.381 11 G N 2.879 111.671 108.800 -0.014 0.000 3.042 11 G HA2 0.269 4.229 3.960 -0.000 0.000 0.212 11 G HA3 0.269 4.229 3.960 -0.000 0.000 0.212 11 G C -0.084 174.809 174.900 -0.012 0.000 1.166 11 G CA -0.076 45.021 45.100 -0.005 0.000 0.767 11 G HN 0.412 nan 8.290 nan 0.000 0.546 12 L N -0.367 120.840 121.223 -0.026 0.000 2.333 12 L HA 0.649 4.989 4.340 -0.000 0.000 0.263 12 L C -0.516 176.337 176.870 -0.029 0.000 1.014 12 L CA -1.012 53.813 54.840 -0.025 0.000 0.820 12 L CB 2.280 44.319 42.059 -0.033 0.000 1.352 12 L HN 0.005 nan 8.230 nan 0.000 0.421 13 E N 0.182 120.377 120.200 -0.008 0.000 2.378 13 E HA 0.350 4.700 4.350 -0.000 0.000 0.265 13 E C -1.349 175.250 176.600 -0.002 0.000 0.932 13 E CA -1.116 55.291 56.400 0.011 0.000 0.795 13 E CB 2.729 32.475 29.700 0.077 0.000 1.296 13 E HN 0.340 nan 8.360 nan 0.000 0.438 14 K N -0.148 120.253 120.400 0.001 0.000 2.414 14 K HA 0.124 4.444 4.320 -0.000 0.000 0.272 14 K C 0.783 177.370 176.600 -0.022 0.000 0.993 14 K CA 1.317 57.597 56.287 -0.012 0.000 0.964 14 K CB 0.167 32.660 32.500 -0.013 0.000 0.925 14 K HN 0.736 nan 8.250 nan 0.000 0.487 15 G N 1.502 110.288 108.800 -0.023 0.000 2.234 15 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 15 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 15 G C -0.132 174.760 174.900 -0.013 0.000 0.987 15 G CA 0.396 45.482 45.100 -0.023 0.000 0.625 15 G HN 0.618 nan 8.290 nan 0.000 0.532 16 S N 0.679 116.374 115.700 -0.009 0.000 2.549 16 S HA 0.541 5.011 4.470 -0.000 0.000 0.279 16 S C 0.458 175.051 174.600 -0.011 0.000 1.321 16 S CA -0.103 58.094 58.200 -0.006 0.000 1.054 16 S CB 1.054 64.250 63.200 -0.007 0.000 0.899 16 S HN 0.410 nan 8.310 nan 0.000 0.497 17 L N 5.123 126.340 121.223 -0.009 0.000 2.264 17 L HA 0.522 4.862 4.340 -0.000 0.000 0.287 17 L C 0.190 177.052 176.870 -0.013 0.000 1.039 17 L CA -0.368 54.465 54.840 -0.011 0.000 0.829 17 L CB 0.061 42.115 42.059 -0.008 0.000 1.211 17 L HN 0.634 nan 8.230 nan 0.000 0.427 18 I N -1.164 119.395 120.570 -0.018 0.000 3.449 18 I HA 0.628 4.798 4.170 -0.000 0.000 0.294 18 I C -0.016 176.087 176.117 -0.023 0.000 1.163 18 I CA -0.721 60.566 61.300 -0.022 0.000 1.010 18 I CB 1.937 39.917 38.000 -0.032 0.000 1.307 18 I HN 0.179 nan 8.210 nan 0.000 0.518 19 T N 1.198 115.737 114.554 -0.026 0.000 2.875 19 T HA 0.198 4.548 4.350 -0.000 0.000 0.284 19 T C -0.561 174.120 174.700 -0.032 0.000 0.995 19 T CA -0.230 61.855 62.100 -0.024 0.000 1.060 19 T CB 0.921 69.777 68.868 -0.020 0.000 0.967 19 T HN 0.646 nan 8.240 nan 0.000 0.476 20 C N 4.435 123.719 119.300 -0.027 0.000 2.135 20 C HA 0.603 5.063 4.460 -0.000 0.000 0.345 20 C C 1.297 176.270 174.990 -0.028 0.000 1.067 20 C CA -0.972 58.027 59.018 -0.031 0.000 1.517 20 C CB -2.349 25.374 27.740 -0.027 0.000 1.923 20 C HN 0.955 nan 8.230 nan 0.000 0.466 21 A N 5.055 127.855 122.820 -0.034 0.000 3.046 21 A HA 0.426 4.746 4.320 -0.000 0.000 0.259 21 A C 0.165 177.735 177.584 -0.024 0.000 1.843 21 A CA 0.389 52.409 52.037 -0.028 0.000 1.451 21 A CB -0.660 18.319 19.000 -0.036 0.000 1.025 21 A HN 1.009 nan 8.150 nan 0.000 0.625 22 D N -1.587 118.801 120.400 -0.020 0.000 2.725 22 D HA 0.094 4.734 4.640 -0.000 0.000 0.292 22 D C -0.409 175.883 176.300 -0.014 0.000 1.288 22 D CA -0.457 53.533 54.000 -0.018 0.000 0.784 22 D CB 0.084 40.870 40.800 -0.024 0.000 1.308 22 D HN 0.011 nan 8.370 nan 0.000 0.429 23 N N -0.697 117.996 118.700 -0.012 0.000 2.380 23 N HA 0.032 4.772 4.740 -0.000 0.000 0.255 23 N C 0.698 176.201 175.510 -0.012 0.000 1.158 23 N CA 0.179 53.223 53.050 -0.010 0.000 0.878 23 N CB 0.048 38.531 38.487 -0.007 0.000 1.138 23 N HN 0.557 nan 8.380 nan 0.000 0.509 24 T N -3.915 110.630 114.554 -0.015 0.000 3.007 24 T HA 0.153 4.503 4.350 -0.000 0.000 0.270 24 T C 1.486 176.178 174.700 -0.014 0.000 1.107 24 T CA 1.182 63.272 62.100 -0.016 0.000 1.118 24 T CB -0.286 68.569 68.868 -0.021 0.000 0.889 24 T HN 0.427 nan 8.240 nan 0.000 0.506 25 G N 0.607 109.400 108.800 -0.013 0.000 2.184 25 G HA2 0.093 4.053 3.960 -0.000 0.000 0.206 25 G HA3 0.093 4.053 3.960 -0.000 0.000 0.206 25 G C 0.143 175.036 174.900 -0.012 0.000 0.995 25 G CA -0.241 44.853 45.100 -0.011 0.000 0.651 25 G HN 1.168 nan 8.290 nan 0.000 0.511 26 A N 0.368 123.179 122.820 -0.015 0.000 2.249 26 A HA 0.812 5.132 4.320 -0.000 0.000 0.314 26 A C 1.115 178.690 177.584 -0.016 0.000 1.290 26 A CA 0.117 52.144 52.037 -0.016 0.000 0.893 26 A CB 0.530 19.518 19.000 -0.020 0.000 1.165 26 A HN 0.339 nan 8.150 nan 0.000 0.530 27 R N 1.382 121.874 120.500 -0.013 0.000 2.055 27 R HA 0.098 4.438 4.340 -0.000 0.000 0.221 27 R C 0.605 176.896 176.300 -0.014 0.000 1.154 27 R CA 0.797 56.890 56.100 -0.012 0.000 0.975 27 R CB 0.116 30.410 30.300 -0.009 0.000 0.869 27 R HN 0.838 nan 8.270 nan 0.000 0.437 28 E N 0.785 120.977 120.200 -0.014 0.000 2.207 28 E HA 0.426 4.776 4.350 -0.000 0.000 0.270 28 E C -1.165 175.425 176.600 -0.018 0.000 0.927 28 E CA -0.428 55.963 56.400 -0.015 0.000 0.799 28 E CB 1.244 30.937 29.700 -0.012 0.000 1.172 28 E HN 0.005 nan 8.360 nan 0.000 0.404 29 L N 2.737 123.948 121.223 -0.020 0.000 2.354 29 L HA 0.544 4.884 4.340 -0.000 0.000 0.264 29 L C -0.506 176.352 176.870 -0.020 0.000 1.008 29 L CA -1.015 53.812 54.840 -0.022 0.000 0.819 29 L CB 2.063 44.104 42.059 -0.029 0.000 1.339 29 L HN 0.475 nan 8.230 nan 0.000 0.420 30 K N 1.616 122.005 120.400 -0.019 0.000 2.502 30 K HA 0.438 4.758 4.320 -0.000 0.000 0.254 30 K C -1.243 175.347 176.600 -0.018 0.000 0.947 30 K CA -0.581 55.696 56.287 -0.017 0.000 0.834 30 K CB 1.879 34.370 32.500 -0.015 0.000 1.112 30 K HN 0.357 nan 8.250 nan 0.000 0.427 31 V N 6.842 126.745 119.914 -0.019 0.000 2.485 31 V HA 0.003 4.123 4.120 -0.000 0.000 0.287 31 V C 1.273 177.359 176.094 -0.013 0.000 1.022 31 V CA 0.560 62.850 62.300 -0.018 0.000 1.067 31 V CB 0.583 32.393 31.823 -0.022 0.000 0.967 31 V HN 0.841 nan 8.190 nan 0.000 0.479 32 I N 2.367 122.933 120.570 -0.007 0.000 3.300 32 I HA 0.129 4.299 4.170 -0.000 0.000 0.279 32 I C 0.860 176.983 176.117 0.011 0.000 1.172 32 I CA 0.616 61.915 61.300 -0.001 0.000 1.431 32 I CB 0.718 38.717 38.000 -0.001 0.000 1.240 32 I HN 0.632 nan 8.210 nan 0.000 0.453 33 S N -0.565 115.146 115.700 0.019 0.000 2.671 33 S HA 0.563 5.033 4.470 -0.000 0.000 0.277 33 S C -0.880 173.747 174.600 0.046 0.000 1.165 33 S CA -0.508 57.718 58.200 0.042 0.000 0.822 33 S CB 3.026 66.254 63.200 0.047 0.000 1.150 33 S HN -0.191 nan 8.310 nan 0.000 0.479 34 V N 2.124 122.086 119.914 0.080 0.000 2.409 34 V HA 0.333 4.453 4.120 -0.000 0.000 0.290 34 V C -0.346 175.837 176.094 0.148 0.000 1.017 34 V CA -0.651 61.699 62.300 0.083 0.000 0.841 34 V CB 0.860 32.676 31.823 -0.012 0.000 1.003 34 V HN 0.967 nan 8.190 nan 0.000 0.426 35 H N 3.749 122.857 119.070 0.063 0.000 3.152 35 H HA 0.232 4.788 4.556 0.000 0.000 0.319 35 H C 1.465 176.857 175.328 0.106 0.000 0.994 35 H CA 2.274 58.364 56.048 0.070 0.000 1.370 35 H CB 0.651 30.443 29.762 0.050 0.000 1.322 35 H HN 1.086 nan 8.280 nan 0.000 0.590 36 G N 3.000 111.577 108.800 -0.371 0.000 2.205 36 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.269 36 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.269 36 G C 0.030 174.949 174.900 0.032 0.000 0.977 36 G CA 0.804 45.820 45.100 -0.140 0.000 0.652 36 G HN 0.787 nan 8.290 nan 0.000 0.539 37 Y N 1.844 122.115 120.300 -0.048 0.000 2.316 37 Y HA 0.529 5.079 4.550 0.000 0.000 0.331 37 Y C 0.365 176.254 175.900 -0.019 0.000 1.083 37 Y CA -0.827 57.264 58.100 -0.014 0.000 1.206 37 Y CB 1.455 39.920 38.460 0.009 0.000 1.195 37 Y HN 0.544 nan 8.280 nan 0.000 0.497 38 S N 4.701 119.899 115.700 -0.837 0.000 2.733 38 S HA 0.709 5.179 4.470 -0.000 0.000 0.294 38 S C -0.032 173.989 174.600 -0.966 0.000 1.149 38 S CA -0.199 57.598 58.200 -0.671 0.000 1.034 38 S CB 0.962 63.977 63.200 -0.308 0.000 1.015 38 S HN 1.027 nan 8.310 nan 0.000 0.486 39 G N 1.507 109.834 108.800 -0.787 0.000 3.229 39 G HA2 0.616 4.576 3.960 -0.000 0.000 0.165 39 G HA3 0.616 4.576 3.960 -0.000 0.000 0.165 39 G C -0.166 174.651 174.900 -0.139 0.000 1.753 39 G CA -0.024 44.852 45.100 -0.373 0.000 1.054 39 G HN 1.054 nan 8.290 nan 0.000 0.544 40 T N -1.236 113.302 114.554 -0.026 0.000 2.942 40 T HA 0.371 4.721 4.350 -0.000 0.000 0.327 40 T C -0.804 173.905 174.700 0.015 0.000 1.360 40 T CA -0.625 61.467 62.100 -0.013 0.000 1.055 40 T CB 1.344 70.211 68.868 -0.002 0.000 1.261 40 T HN 0.592 nan 8.240 nan 0.000 0.485 41 K N 3.042 123.447 120.400 0.008 0.000 2.502 41 K HA -0.188 4.132 4.320 -0.000 0.000 0.268 41 K C 0.584 177.205 176.600 0.036 0.000 1.025 41 K CA 1.291 57.589 56.287 0.018 0.000 1.139 41 K CB -0.044 32.462 32.500 0.011 0.000 0.810 41 K HN 0.705 nan 8.250 nan 0.000 0.483 42 N N 0.618 119.351 118.700 0.055 0.000 2.961 42 N HA -0.250 4.490 4.740 -0.000 0.000 0.223 42 N C -0.239 175.347 175.510 0.126 0.000 0.866 42 N CA 1.483 54.583 53.050 0.084 0.000 1.030 42 N CB -0.820 37.698 38.487 0.051 0.000 1.037 42 N HN 0.745 nan 8.380 nan 0.000 0.608 43 R N 1.688 122.253 120.500 0.109 0.000 2.267 43 R HA 0.133 4.473 4.340 -0.000 0.000 0.319 43 R C -0.359 176.090 176.300 0.247 0.000 1.067 43 R CA -0.134 56.043 56.100 0.128 0.000 0.936 43 R CB 0.222 30.589 30.300 0.112 0.000 1.006 43 R HN 0.251 nan 8.270 nan 0.000 0.452 44 H N 5.738 124.851 119.070 0.071 0.000 2.899 44 H HA 0.077 4.633 4.556 -0.000 0.000 0.303 44 H C -1.719 173.666 175.328 0.096 0.000 1.042 44 H CA -1.856 54.232 56.048 0.066 0.000 1.479 44 H CB 0.533 30.314 29.762 0.032 0.000 1.493 44 H HN 0.480 nan 8.280 nan 0.000 0.534 45 P HA -0.078 nan 4.420 nan 0.000 0.260 45 P C -0.700 176.550 177.300 -0.084 0.000 1.185 45 P CA 0.358 63.597 63.100 0.231 0.000 0.763 45 P CB 0.509 32.369 31.700 0.267 0.000 0.776 46 K N 2.323 122.491 120.400 -0.386 0.000 2.138 46 K HA 0.813 5.133 4.320 -0.000 0.000 0.263 46 K C -0.738 175.627 176.600 -0.392 0.000 0.965 46 K CA -1.100 55.005 56.287 -0.303 0.000 0.868 46 K CB 1.833 34.212 32.500 -0.201 0.000 1.083 46 K HN 0.366 nan 8.250 nan 0.000 0.443 47 A N 1.765 124.465 122.820 -0.199 0.000 2.435 47 A HA 0.835 5.155 4.320 -0.000 0.000 0.304 47 A C -0.589 176.945 177.584 -0.083 0.000 1.064 47 A CA -0.365 51.584 52.037 -0.146 0.000 0.727 47 A CB 1.951 20.891 19.000 -0.100 0.000 1.284 47 A HN 0.907 nan 8.150 nan 0.000 0.415 48 G N -0.372 108.395 108.800 -0.055 0.000 3.058 48 G HA2 0.535 4.495 3.960 -0.000 0.000 0.282 48 G HA3 0.535 4.495 3.960 -0.000 0.000 0.282 48 G C -0.883 174.008 174.900 -0.015 0.000 1.248 48 G CA -0.875 44.207 45.100 -0.031 0.000 0.822 48 G HN 0.771 nan 8.290 nan 0.000 0.579 49 L N 1.107 122.325 121.223 -0.008 0.000 2.540 49 L HA 0.313 4.653 4.340 -0.000 0.000 0.276 49 L C 1.642 178.536 176.870 0.041 0.000 1.212 49 L CA 1.697 56.535 54.840 -0.003 0.000 0.893 49 L CB 0.572 42.634 42.059 0.004 0.000 1.138 49 L HN 1.343 nan 8.230 nan 0.000 0.491 50 G N 2.305 111.154 108.800 0.082 0.000 2.148 50 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 50 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 50 G C 0.005 175.052 174.900 0.245 0.000 0.981 50 G CA -0.049 45.167 45.100 0.193 0.000 0.670 50 G HN 0.644 nan 8.290 nan 0.000 0.528 51 D N 0.143 120.623 120.400 0.133 0.000 2.177 51 D HA 0.419 5.059 4.640 -0.000 0.000 0.247 51 D C 0.357 176.695 176.300 0.064 0.000 1.063 51 D CA -0.200 53.869 54.000 0.114 0.000 0.867 51 D CB 1.360 42.188 40.800 0.046 0.000 1.168 51 D HN 0.306 nan 8.370 nan 0.000 0.445 52 K N 3.339 123.776 120.400 0.062 0.000 2.267 52 K HA 0.351 4.671 4.320 -0.000 0.000 0.282 52 K C -0.057 176.551 176.600 0.013 0.000 1.078 52 K CA -0.448 55.795 56.287 -0.074 0.000 0.903 52 K CB 0.273 32.666 32.500 -0.178 0.000 1.111 52 K HN 0.491 nan 8.250 nan 0.000 0.475 53 I N -0.066 120.489 120.570 -0.025 0.000 2.982 53 I HA 0.503 4.673 4.170 -0.000 0.000 0.312 53 I C -0.548 175.568 176.117 -0.001 0.000 1.041 53 I CA -0.841 60.464 61.300 0.007 0.000 1.053 53 I CB 2.206 40.197 38.000 -0.015 0.000 1.248 53 I HN 0.288 nan 8.210 nan 0.000 0.471 54 T N 2.793 117.356 114.554 0.015 0.000 2.867 54 T HA 0.654 5.004 4.350 -0.000 0.000 0.282 54 T C -0.128 174.567 174.700 -0.007 0.000 1.000 54 T CA -0.366 61.738 62.100 0.007 0.000 1.042 54 T CB 1.837 70.718 68.868 0.022 0.000 0.973 54 T HN 0.468 nan 8.240 nan 0.000 0.465 55 V N 1.488 121.393 119.914 -0.016 0.000 3.167 55 V HA 0.874 4.994 4.120 -0.000 0.000 0.310 55 V C -0.453 175.631 176.094 -0.016 0.000 1.207 55 V CA -1.103 61.185 62.300 -0.019 0.000 1.059 55 V CB 2.312 34.118 31.823 -0.029 0.000 1.079 55 V HN 0.999 nan 8.190 nan 0.000 0.446 56 S N -0.324 115.366 115.700 -0.016 0.000 2.541 56 S HA 0.700 5.170 4.470 -0.000 0.000 0.280 56 S C -1.117 173.474 174.600 -0.016 0.000 1.112 56 S CA -0.671 57.521 58.200 -0.014 0.000 0.925 56 S CB 1.706 64.898 63.200 -0.012 0.000 1.067 56 S HN 0.619 nan 8.310 nan 0.000 0.479 57 V N 4.137 124.042 119.914 -0.015 0.000 2.387 57 V HA 0.212 4.332 4.120 -0.000 0.000 0.260 57 V C 1.266 177.352 176.094 -0.013 0.000 1.054 57 V CA -0.084 62.207 62.300 -0.015 0.000 0.967 57 V CB -0.087 31.727 31.823 -0.015 0.000 1.036 57 V HN 1.111 nan 8.190 nan 0.000 0.481 58 T N 3.765 118.312 114.554 -0.013 0.000 2.851 58 T HA 0.043 4.393 4.350 -0.000 0.000 0.262 58 T C 0.631 175.325 174.700 -0.009 0.000 1.043 58 T CA 1.078 63.171 62.100 -0.011 0.000 1.140 58 T CB 0.058 68.920 68.868 -0.011 0.000 0.872 58 T HN 0.570 nan 8.240 nan 0.000 0.446 59 K N -0.099 120.295 120.400 -0.010 0.000 2.464 59 K HA 0.607 4.927 4.320 -0.000 0.000 0.253 59 K C -0.175 176.419 176.600 -0.009 0.000 0.933 59 K CA -0.686 55.596 56.287 -0.009 0.000 0.801 59 K CB 2.708 35.204 32.500 -0.008 0.000 1.271 59 K HN 0.272 nan 8.250 nan 0.000 0.430 60 G N 0.267 109.062 108.800 -0.008 0.000 2.403 60 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.223 60 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.223 60 G C -1.085 173.810 174.900 -0.007 0.000 1.287 60 G CA -0.580 44.515 45.100 -0.008 0.000 0.982 60 G HN 0.589 nan 8.290 nan 0.000 0.471 61 T N 0.192 114.741 114.554 -0.008 0.000 2.884 61 T HA 0.524 4.874 4.350 -0.000 0.000 0.298 61 T C -1.259 173.437 174.700 -0.007 0.000 0.998 61 T CA -0.511 61.584 62.100 -0.007 0.000 1.124 61 T CB 1.698 70.562 68.868 -0.007 0.000 0.931 61 T HN 0.200 nan 8.240 nan 0.000 0.531 62 P HA -0.192 nan 4.420 nan 0.000 0.218 62 P C 1.408 178.704 177.300 -0.006 0.000 1.152 62 P CA 1.249 64.345 63.100 -0.006 0.000 0.857 62 P CB 0.102 31.799 31.700 -0.005 0.000 0.787 63 E N -2.012 118.184 120.200 -0.006 0.000 2.371 63 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 63 E C 1.724 178.319 176.600 -0.008 0.000 1.012 63 E CA 0.768 57.164 56.400 -0.007 0.000 0.860 63 E CB -0.337 29.359 29.700 -0.006 0.000 0.811 63 E HN 0.311 nan 8.360 nan 0.000 0.502 64 M N 0.181 119.776 119.600 -0.009 0.000 2.466 64 M HA 0.077 4.557 4.480 -0.000 0.000 0.265 64 M C 1.081 177.375 176.300 -0.011 0.000 1.122 64 M CA 0.269 55.563 55.300 -0.011 0.000 1.157 64 M CB -0.202 32.391 32.600 -0.012 0.000 1.352 64 M HN -0.107 nan 8.290 nan 0.000 0.464 65 R N 0.768 121.262 120.500 -0.009 0.000 2.756 65 R HA -0.029 4.311 4.340 -0.000 0.000 0.264 65 R C 0.571 176.866 176.300 -0.009 0.000 1.026 65 R CA 0.500 56.595 56.100 -0.009 0.000 1.121 65 R CB 0.362 30.657 30.300 -0.008 0.000 0.999 65 R HN 0.275 nan 8.270 nan 0.000 0.449 66 R N -0.265 120.230 120.500 -0.009 0.000 3.977 66 R HA -0.248 4.092 4.340 -0.000 0.000 0.428 66 R C -0.478 175.817 176.300 -0.009 0.000 1.079 66 R CA 1.320 57.415 56.100 -0.009 0.000 1.269 66 R CB -1.011 29.285 30.300 -0.007 0.000 1.856 66 R HN 0.691 nan 8.270 nan 0.000 0.551 67 Q N 0.966 120.760 119.800 -0.010 0.000 2.286 67 Q HA 0.296 4.636 4.340 -0.000 0.000 0.257 67 Q C -0.185 175.808 176.000 -0.012 0.000 0.941 67 Q CA -0.173 55.624 55.803 -0.011 0.000 0.912 67 Q CB 1.832 30.563 28.738 -0.012 0.000 1.192 67 Q HN -0.073 nan 8.270 nan 0.000 0.410 68 V N 5.851 125.759 119.914 -0.010 0.000 2.299 68 V HA 0.183 4.303 4.120 -0.000 0.000 0.255 68 V C 0.087 176.173 176.094 -0.012 0.000 1.100 68 V CA 0.135 62.429 62.300 -0.010 0.000 0.938 68 V CB -0.427 31.392 31.823 -0.006 0.000 1.139 68 V HN 0.557 nan 8.190 nan 0.000 0.490 69 L N 3.045 124.258 121.223 -0.018 0.000 2.335 69 L HA 0.673 5.013 4.340 -0.000 0.000 0.268 69 L C 0.192 177.044 176.870 -0.029 0.000 1.016 69 L CA -0.811 54.014 54.840 -0.024 0.000 0.805 69 L CB 1.773 43.814 42.059 -0.030 0.000 1.311 69 L HN 0.400 nan 8.230 nan 0.000 0.456 70 E N -0.464 119.711 120.200 -0.041 0.000 2.232 70 E HA 0.780 5.130 4.350 -0.000 0.000 0.265 70 E C -1.076 175.472 176.600 -0.086 0.000 1.001 70 E CA -0.414 55.953 56.400 -0.056 0.000 0.870 70 E CB 2.077 31.739 29.700 -0.064 0.000 1.175 70 E HN 0.664 nan 8.360 nan 0.000 0.407 71 A N 0.989 123.741 122.820 -0.115 0.000 2.506 71 A HA 0.641 4.961 4.320 -0.000 0.000 0.305 71 A C -1.735 175.723 177.584 -0.210 0.000 1.166 71 A CA -0.581 51.369 52.037 -0.145 0.000 0.638 71 A CB 1.279 20.219 19.000 -0.100 0.000 1.336 71 A HN 0.340 nan 8.150 nan 0.000 0.493 72 V N 0.221 120.007 119.914 -0.213 0.000 2.733 72 V HA 0.428 4.548 4.120 -0.000 0.000 0.306 72 V C -0.665 175.358 176.094 -0.118 0.000 1.084 72 V CA -0.598 61.555 62.300 -0.245 0.000 0.905 72 V CB 1.875 33.415 31.823 -0.473 0.000 1.010 72 V HN 0.810 nan 8.190 nan 0.000 0.424 73 V N 5.678 125.555 119.914 -0.062 0.000 2.415 73 V HA 0.102 4.222 4.120 -0.000 0.000 0.267 73 V C 0.960 177.019 176.094 -0.059 0.000 1.042 73 V CA 0.410 62.675 62.300 -0.058 0.000 1.000 73 V CB 1.119 32.917 31.823 -0.042 0.000 1.015 73 V HN 0.742 nan 8.190 nan 0.000 0.478 74 V N 5.649 125.498 119.914 -0.108 0.000 3.125 74 V HA 0.217 4.337 4.120 -0.000 0.000 0.249 74 V C 0.923 176.808 176.094 -0.349 0.000 1.113 74 V CA 1.089 63.300 62.300 -0.148 0.000 1.106 74 V CB -0.038 31.716 31.823 -0.115 0.000 0.768 74 V HN 0.840 nan 8.190 nan 0.000 0.468 75 R N -0.189 120.072 120.500 -0.398 0.000 2.680 75 R HA 0.617 4.957 4.340 -0.000 0.000 0.269 75 R C -1.374 174.705 176.300 -0.367 0.000 1.026 75 R CA -0.569 55.096 56.100 -0.725 0.000 0.889 75 R CB 2.141 32.005 30.300 -0.727 0.000 1.241 75 R HN 0.375 nan 8.270 nan 0.000 0.463 76 Q N 0.475 120.108 119.800 -0.278 0.000 2.511 76 Q HA 0.472 4.812 4.340 -0.000 0.000 0.289 76 Q C -0.324 175.741 176.000 0.108 0.000 1.021 76 Q CA -1.114 54.664 55.803 -0.042 0.000 0.785 76 Q CB 2.174 30.901 28.738 -0.018 0.000 1.472 76 Q HN 0.421 nan 8.270 nan 0.000 0.411 77 R N -0.032 120.518 120.500 0.084 0.000 2.127 77 R HA 0.080 4.420 4.340 -0.000 0.000 0.217 77 R C 0.126 176.481 176.300 0.093 0.000 1.074 77 R CA 0.370 56.531 56.100 0.103 0.000 0.991 77 R CB 0.099 30.435 30.300 0.060 0.000 0.895 77 R HN 0.414 nan 8.270 nan 0.000 0.450 78 K N 2.173 122.615 120.400 0.070 0.000 2.350 78 K HA 0.098 4.418 4.320 -0.000 0.000 0.279 78 K C -2.484 174.163 176.600 0.079 0.000 1.027 78 K CA -2.001 54.320 56.287 0.056 0.000 0.969 78 K CB 0.657 33.178 32.500 0.035 0.000 0.954 78 K HN -0.223 nan 8.250 nan 0.000 0.474 79 P HA 0.065 nan 4.420 nan 0.000 0.267 79 P C -0.846 176.489 177.300 0.058 0.000 1.200 79 P CA 0.083 63.216 63.100 0.055 0.000 0.772 79 P CB 0.328 32.044 31.700 0.027 0.000 0.855 80 I N -1.277 119.331 120.570 0.063 0.000 2.582 80 I HA 0.599 4.769 4.170 -0.000 0.000 0.292 80 I C -0.430 175.709 176.117 0.037 0.000 1.066 80 I CA -1.397 59.939 61.300 0.059 0.000 1.053 80 I CB 2.685 40.741 38.000 0.093 0.000 1.241 80 I HN 0.115 nan 8.210 nan 0.000 0.421 81 R N 5.500 126.017 120.500 0.027 0.000 2.221 81 R HA 0.489 4.829 4.340 -0.000 0.000 0.327 81 R C -0.577 175.732 176.300 0.016 0.000 1.033 81 R CA -0.477 55.633 56.100 0.017 0.000 0.887 81 R CB 0.981 31.288 30.300 0.013 0.000 1.057 81 R HN 0.773 nan 8.270 nan 0.000 0.455 82 R N 4.153 124.659 120.500 0.010 0.000 2.532 82 R HA 0.205 4.545 4.340 -0.000 0.000 0.272 82 R C -1.631 174.672 176.300 0.004 0.000 1.032 82 R CA -1.912 54.193 56.100 0.008 0.000 1.089 82 R CB 0.841 31.143 30.300 0.004 0.000 1.098 82 R HN 0.500 nan 8.270 nan 0.000 0.526 83 P HA -0.215 nan 4.420 nan 0.000 0.218 83 P C 0.109 177.409 177.300 -0.000 0.000 1.146 83 P CA 1.412 64.513 63.100 0.002 0.000 0.820 83 P CB 0.108 31.808 31.700 0.001 0.000 0.778 84 D N -2.400 117.999 120.400 -0.002 0.000 2.342 84 D HA 0.101 4.741 4.640 -0.000 0.000 0.221 84 D C 1.360 177.658 176.300 -0.004 0.000 1.101 84 D CA 0.375 54.373 54.000 -0.003 0.000 0.837 84 D CB -0.713 40.084 40.800 -0.005 0.000 0.938 84 D HN 0.222 nan 8.370 nan 0.000 0.508 85 G N 0.070 108.869 108.800 -0.002 0.000 2.205 85 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.261 85 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.261 85 G C 0.546 175.443 174.900 -0.004 0.000 0.980 85 G CA 0.522 45.620 45.100 -0.002 0.000 0.632 85 G HN 0.488 nan 8.290 nan 0.000 0.533 86 T N 2.084 116.634 114.554 -0.007 0.000 2.828 86 T HA 0.601 4.951 4.350 -0.000 0.000 0.290 86 T C 0.540 175.233 174.700 -0.012 0.000 1.019 86 T CA -0.117 61.975 62.100 -0.013 0.000 1.031 86 T CB 1.177 70.034 68.868 -0.019 0.000 1.001 86 T HN 0.291 nan 8.240 nan 0.000 0.531 87 R N 0.628 121.117 120.500 -0.017 0.000 2.732 87 R HA 0.721 5.061 4.340 -0.000 0.000 0.278 87 R C -1.221 175.057 176.300 -0.036 0.000 0.976 87 R CA -0.745 55.346 56.100 -0.015 0.000 0.963 87 R CB 1.704 31.998 30.300 -0.010 0.000 1.150 87 R HN 0.413 nan 8.270 nan 0.000 0.478 88 V N 2.402 122.295 119.914 -0.034 0.000 2.623 88 V HA 0.466 4.586 4.120 -0.000 0.000 0.304 88 V C -0.472 175.578 176.094 -0.074 0.000 1.054 88 V CA -0.956 61.284 62.300 -0.100 0.000 0.882 88 V CB 2.058 33.818 31.823 -0.104 0.000 1.002 88 V HN 0.751 nan 8.190 nan 0.000 0.424 89 K N 3.158 123.466 120.400 -0.153 0.000 2.469 89 K HA 0.813 5.133 4.320 -0.000 0.000 0.254 89 K C -1.649 174.869 176.600 -0.137 0.000 0.939 89 K CA -0.708 55.572 56.287 -0.011 0.000 0.812 89 K CB 2.432 34.948 32.500 0.027 0.000 1.301 89 K HN 0.272 nan 8.250 nan 0.000 0.433 90 F N 0.471 120.423 119.950 0.003 0.000 2.535 90 F HA 0.293 4.820 4.527 -0.000 0.000 0.367 90 F C 1.823 177.625 175.800 0.002 0.000 1.096 90 F CA -0.995 57.007 58.000 0.003 0.000 1.088 90 F CB 0.669 39.672 39.000 0.004 0.000 1.387 90 F HN 0.733 nan 8.300 nan 0.000 0.494 91 E N 0.173 120.511 120.200 0.231 0.000 2.371 91 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 91 E C -0.633 176.025 176.600 0.097 0.000 1.012 91 E CA 0.799 57.271 56.400 0.119 0.000 0.860 91 E CB -0.129 29.625 29.700 0.090 0.000 0.811 91 E HN 0.760 nan 8.360 nan 0.000 0.502 92 D N -1.329 119.135 120.400 0.107 0.000 2.768 92 D HA 0.125 4.765 4.640 -0.000 0.000 0.327 92 D C -0.818 175.489 176.300 0.010 0.000 1.302 92 D CA -0.720 53.309 54.000 0.048 0.000 0.897 92 D CB -0.167 40.649 40.800 0.027 0.000 1.420 92 D HN -0.190 nan 8.370 nan 0.000 0.494 93 N N -0.404 118.288 118.700 -0.015 0.000 2.446 93 N HA 0.649 5.389 4.740 -0.000 0.000 0.265 93 N C -0.986 174.489 175.510 -0.059 0.000 0.975 93 N CA -0.391 52.631 53.050 -0.047 0.000 0.928 93 N CB 1.835 40.304 38.487 -0.029 0.000 1.160 93 N HN 0.631 nan 8.380 nan 0.000 0.495 94 A N 1.053 123.816 122.820 -0.095 0.000 2.556 94 A HA 0.943 5.263 4.320 -0.000 0.000 0.294 94 A C -1.247 176.280 177.584 -0.095 0.000 1.091 94 A CA -0.602 51.386 52.037 -0.081 0.000 0.704 94 A CB 1.837 20.792 19.000 -0.074 0.000 1.300 94 A HN 0.649 nan 8.150 nan 0.000 0.406 95 A N -0.290 122.484 122.820 -0.076 0.000 2.564 95 A HA 0.819 5.139 4.320 -0.000 0.000 0.288 95 A C -1.458 176.083 177.584 -0.072 0.000 1.164 95 A CA -0.510 51.479 52.037 -0.080 0.000 0.712 95 A CB 1.213 20.168 19.000 -0.076 0.000 1.303 95 A HN 1.561 nan 8.150 nan 0.000 0.418 96 V N 1.268 121.132 119.914 -0.082 0.000 2.531 96 V HA 0.361 4.481 4.120 -0.000 0.000 0.301 96 V C -0.137 175.902 176.094 -0.091 0.000 1.034 96 V CA -0.351 61.904 62.300 -0.075 0.000 0.865 96 V CB 1.451 33.233 31.823 -0.067 0.000 0.995 96 V HN 0.736 nan 8.190 nan 0.000 0.424 97 I N 4.118 124.645 120.570 -0.072 0.000 2.710 97 I HA 0.187 4.356 4.170 -0.000 0.000 0.286 97 I C 0.065 176.129 176.117 -0.088 0.000 1.181 97 I CA 0.613 61.868 61.300 -0.074 0.000 1.430 97 I CB 0.730 38.698 38.000 -0.053 0.000 1.367 97 I HN 0.325 nan 8.210 nan 0.000 0.577 98 V N 4.798 124.649 119.914 -0.105 0.000 3.141 98 V HA 0.343 4.463 4.120 -0.000 0.000 0.312 98 V C -0.740 175.300 176.094 -0.091 0.000 1.157 98 V CA -0.493 61.736 62.300 -0.117 0.000 1.041 98 V CB 2.538 34.242 31.823 -0.199 0.000 1.071 98 V HN 0.978 nan 8.190 nan 0.000 0.441 99 D N -0.226 120.126 120.400 -0.079 0.000 2.589 99 D HA 0.303 4.943 4.640 -0.000 0.000 0.268 99 D C 0.787 177.052 176.300 -0.058 0.000 1.182 99 D CA -0.273 53.693 54.000 -0.057 0.000 1.087 99 D CB 0.483 41.260 40.800 -0.038 0.000 1.186 99 D HN 0.468 nan 8.370 nan 0.000 0.620 100 E N -0.784 119.394 120.200 -0.038 0.000 2.118 100 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 100 E C 1.032 177.613 176.600 -0.032 0.000 0.992 100 E CA 1.000 57.382 56.400 -0.030 0.000 0.804 100 E CB -0.244 29.447 29.700 -0.014 0.000 0.741 100 E HN 0.388 nan 8.360 nan 0.000 0.458 101 N N 0.693 119.377 118.700 -0.026 0.000 2.398 101 N HA -0.033 4.707 4.740 -0.000 0.000 0.188 101 N C -0.362 175.137 175.510 -0.018 0.000 1.122 101 N CA 0.364 53.405 53.050 -0.014 0.000 0.866 101 N CB 0.464 38.947 38.487 -0.006 0.000 0.970 101 N HN 0.221 nan 8.380 nan 0.000 0.462 102 E N -0.025 120.143 120.200 -0.052 0.000 3.303 102 E HA -0.116 4.234 4.350 -0.000 0.000 0.302 102 E C -1.243 175.321 176.600 -0.059 0.000 0.902 102 E CA 0.425 56.772 56.400 -0.088 0.000 1.042 102 E CB -1.274 28.401 29.700 -0.042 0.000 1.528 102 E HN 0.384 nan 8.360 nan 0.000 0.424 103 D N 1.865 122.241 120.400 -0.041 0.000 2.225 103 D HA 0.187 4.827 4.640 -0.000 0.000 0.248 103 D C -2.104 174.172 176.300 -0.040 0.000 1.096 103 D CA -1.618 52.367 54.000 -0.025 0.000 0.863 103 D CB 0.905 41.698 40.800 -0.013 0.000 1.156 103 D HN -0.080 nan 8.370 nan 0.000 0.450 104 P HA -0.056 nan 4.420 nan 0.000 0.261 104 P C 0.727 178.007 177.300 -0.033 0.000 1.183 104 P CA -0.002 63.074 63.100 -0.040 0.000 0.761 104 P CB 1.082 32.766 31.700 -0.027 0.000 0.785 105 R N 3.049 123.526 120.500 -0.038 0.000 2.120 105 R HA -0.054 4.286 4.340 -0.000 0.000 0.234 105 R C 1.277 177.564 176.300 -0.023 0.000 1.123 105 R CA 1.436 57.518 56.100 -0.030 0.000 0.975 105 R CB -0.392 29.888 30.300 -0.033 0.000 0.866 105 R HN 0.631 nan 8.270 nan 0.000 0.446 106 G N -1.512 107.274 108.800 -0.023 0.000 2.510 106 G HA2 0.158 4.118 3.960 -0.000 0.000 0.280 106 G HA3 0.158 4.118 3.960 -0.000 0.000 0.280 106 G C 0.220 175.112 174.900 -0.013 0.000 1.386 106 G CA -0.051 45.039 45.100 -0.017 0.000 1.047 106 G HN 0.176 nan 8.290 nan 0.000 0.527 107 T N -0.395 114.153 114.554 -0.010 0.000 3.056 107 T HA 0.225 4.575 4.350 -0.000 0.000 0.243 107 T C 0.405 175.102 174.700 -0.004 0.000 0.995 107 T CA 0.503 62.599 62.100 -0.006 0.000 1.091 107 T CB 0.148 69.013 68.868 -0.004 0.000 0.990 107 T HN 0.544 nan 8.240 nan 0.000 0.464 108 E N 0.895 121.092 120.200 -0.005 0.000 2.288 108 E HA 0.582 4.932 4.350 -0.000 0.000 0.268 108 E C -1.368 175.230 176.600 -0.004 0.000 0.885 108 E CA -0.597 55.802 56.400 -0.002 0.000 0.767 108 E CB 2.312 32.011 29.700 -0.001 0.000 1.220 108 E HN 0.136 nan 8.360 nan 0.000 0.427 109 L N 2.557 123.779 121.223 -0.001 0.000 2.272 109 L HA 0.399 4.739 4.340 -0.000 0.000 0.289 109 L C -0.214 176.657 176.870 0.001 0.000 1.032 109 L CA -0.786 54.052 54.840 -0.003 0.000 0.810 109 L CB 0.830 42.888 42.059 -0.000 0.000 1.205 109 L HN 0.331 nan 8.230 nan 0.000 0.422 110 K N 3.020 123.419 120.400 -0.002 0.000 2.276 110 K HA 0.627 4.947 4.320 -0.000 0.000 0.285 110 K C 0.438 177.043 176.600 0.007 0.000 1.062 110 K CA -0.185 56.104 56.287 0.003 0.000 0.918 110 K CB 1.410 33.910 32.500 -0.000 0.000 1.055 110 K HN 0.829 nan 8.250 nan 0.000 0.477 111 G N 3.539 112.350 108.800 0.017 0.000 2.685 111 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.387 111 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.387 111 G C -2.877 172.049 174.900 0.043 0.000 1.324 111 G CA -1.136 43.982 45.100 0.031 0.000 0.878 111 G HN 0.460 nan 8.290 nan 0.000 0.527 112 P HA 0.695 nan 4.420 nan 0.000 0.276 112 P C -0.284 177.079 177.300 0.104 0.000 1.252 112 P CA -0.310 62.858 63.100 0.114 0.000 0.802 112 P CB 1.166 32.973 31.700 0.180 0.000 1.035 113 I N -0.336 120.311 120.570 0.128 0.000 2.802 113 I HA 0.402 4.572 4.170 -0.000 0.000 0.298 113 I C -0.019 176.200 176.117 0.171 0.000 1.176 113 I CA -1.378 59.968 61.300 0.078 0.000 1.025 113 I CB 2.259 40.283 38.000 0.041 0.000 1.243 113 I HN 0.315 nan 8.210 nan 0.000 0.424 114 A N 4.631 127.538 122.820 0.145 0.000 2.450 114 A HA 0.278 4.598 4.320 -0.000 0.000 0.255 114 A C 1.390 179.052 177.584 0.129 0.000 1.096 114 A CA -0.264 51.927 52.037 0.256 0.000 0.778 114 A CB 0.258 19.404 19.000 0.244 0.000 1.031 114 A HN 0.980 nan 8.150 nan 0.000 0.494 115 R N 1.837 122.404 120.500 0.112 0.000 2.096 115 R HA -0.235 4.105 4.340 -0.000 0.000 0.240 115 R C 0.952 177.275 176.300 0.038 0.000 1.139 115 R CA 2.066 58.203 56.100 0.061 0.000 0.952 115 R CB -0.585 29.742 30.300 0.045 0.000 0.854 115 R HN 0.649 nan 8.270 nan 0.000 0.436 116 E N 0.886 121.111 120.200 0.041 0.000 2.169 116 E HA -0.177 4.173 4.350 -0.000 0.000 0.202 116 E C 2.006 178.593 176.600 -0.022 0.000 1.016 116 E CA 1.798 58.204 56.400 0.009 0.000 0.817 116 E CB -0.296 29.419 29.700 0.025 0.000 0.736 116 E HN 0.295 nan 8.360 nan 0.000 0.462 117 V N 0.520 120.442 119.914 0.013 0.000 2.594 117 V HA -0.282 3.838 4.120 -0.000 0.000 0.253 117 V C 2.148 178.228 176.094 -0.024 0.000 1.069 117 V CA 1.518 63.833 62.300 0.025 0.000 1.082 117 V CB -1.010 30.874 31.823 0.102 0.000 0.680 117 V HN 0.360 nan 8.190 nan 0.000 0.469 118 A N -0.295 122.518 122.820 -0.012 0.000 1.841 118 A HA -0.317 4.003 4.320 -0.000 0.000 0.216 118 A C 2.118 179.651 177.584 -0.086 0.000 1.199 118 A CA 1.941 53.967 52.037 -0.018 0.000 0.621 118 A CB -0.730 18.268 19.000 -0.004 0.000 0.835 118 A HN 0.545 nan 8.150 nan 0.000 0.445 119 Q N -1.221 118.521 119.800 -0.097 0.000 2.592 119 Q HA -0.184 4.156 4.340 -0.000 0.000 0.219 119 Q C 1.831 177.695 176.000 -0.226 0.000 0.984 119 Q CA 1.164 56.893 55.803 -0.124 0.000 0.911 119 Q CB -0.103 28.579 28.738 -0.094 0.000 0.962 119 Q HN 0.605 nan 8.270 nan 0.000 0.532 120 R N -1.838 118.422 120.500 -0.401 0.000 2.428 120 R HA 0.160 4.500 4.340 -0.000 0.000 0.193 120 R C -0.285 175.525 176.300 -0.817 0.000 0.852 120 R CA 0.077 55.716 56.100 -0.767 0.000 1.055 120 R CB 0.875 30.389 30.300 -1.310 0.000 1.343 120 R HN 0.010 nan 8.270 nan 0.000 0.655 121 F N 0.424 120.364 119.950 -0.016 0.000 2.443 121 F HA 0.351 4.878 4.527 -0.000 0.000 0.369 121 F C 1.241 177.033 175.800 -0.014 0.000 1.090 121 F CA -0.940 57.048 58.000 -0.020 0.000 1.129 121 F CB 1.538 40.522 39.000 -0.027 0.000 1.367 121 F HN 0.097 nan 8.300 nan 0.000 0.465 122 G N 1.393 110.252 108.800 0.098 0.000 2.604 122 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.216 122 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.216 122 G C 1.849 176.789 174.900 0.067 0.000 1.265 122 G CA 1.192 46.326 45.100 0.057 0.000 0.804 122 G HN 0.585 nan 8.290 nan 0.000 0.579 123 S N 0.335 116.074 115.700 0.064 0.000 2.389 123 S HA -0.234 4.236 4.470 -0.000 0.000 0.231 123 S C 2.291 176.919 174.600 0.046 0.000 1.052 123 S CA 2.187 60.413 58.200 0.045 0.000 1.053 123 S CB -0.887 62.334 63.200 0.034 0.000 0.886 123 S HN 0.187 nan 8.310 nan 0.000 0.456 124 V N 3.003 122.960 119.914 0.072 0.000 2.255 124 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 124 V C 3.205 179.333 176.094 0.057 0.000 1.051 124 V CA 1.804 64.139 62.300 0.058 0.000 1.018 124 V CB -1.793 30.087 31.823 0.095 0.000 0.641 124 V HN 0.728 nan 8.190 nan 0.000 0.445 125 A N 1.180 124.045 122.820 0.075 0.000 1.859 125 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 125 A C 2.411 180.016 177.584 0.036 0.000 1.198 125 A CA 2.693 54.763 52.037 0.054 0.000 0.629 125 A CB -1.156 17.872 19.000 0.047 0.000 0.830 125 A HN 0.747 nan 8.150 nan 0.000 0.446 126 S N -0.538 115.182 115.700 0.032 0.000 2.626 126 S HA 0.249 4.719 4.470 -0.000 0.000 0.245 126 S C 1.258 175.869 174.600 0.019 0.000 0.973 126 S CA 1.007 59.221 58.200 0.023 0.000 0.959 126 S CB -0.328 62.884 63.200 0.020 0.000 0.762 126 S HN 0.995 nan 8.310 nan 0.000 0.539 127 A N 0.221 123.054 122.820 0.021 0.000 2.324 127 A HA 0.770 5.090 4.320 -0.000 0.000 0.220 127 A C 1.074 178.667 177.584 0.015 0.000 1.209 127 A CA 0.199 52.245 52.037 0.015 0.000 0.918 127 A CB -0.240 18.767 19.000 0.011 0.000 0.959 127 A HN 0.719 nan 8.150 nan 0.000 0.507 128 A N -0.087 122.745 122.820 0.020 0.000 2.445 128 A HA 0.473 4.793 4.320 -0.000 0.000 0.242 128 A C 1.233 178.829 177.584 0.021 0.000 1.075 128 A CA 0.644 52.694 52.037 0.022 0.000 0.777 128 A CB 0.113 19.131 19.000 0.030 0.000 1.013 128 A HN 0.271 nan 8.150 nan 0.000 0.493 129 T N 1.769 116.336 114.554 0.021 0.000 2.837 129 T HA 0.145 4.495 4.350 -0.000 0.000 0.248 129 T C 0.599 175.314 174.700 0.025 0.000 1.033 129 T CA 1.083 63.195 62.100 0.020 0.000 1.150 129 T CB -0.147 68.732 68.868 0.019 0.000 0.865 129 T HN 0.625 nan 8.240 nan 0.000 0.425 130 M N 1.353 120.973 119.600 0.033 0.000 2.190 130 M HA 0.480 4.960 4.480 -0.000 0.000 0.312 130 M C -1.300 175.033 176.300 0.055 0.000 0.990 130 M CA -0.261 55.063 55.300 0.040 0.000 0.927 130 M CB 2.464 35.090 32.600 0.044 0.000 1.571 130 M HN 0.042 nan 8.290 nan 0.000 0.427 131 I N 4.103 124.703 120.570 0.050 0.000 2.371 131 I HA 0.335 4.505 4.170 -0.000 0.000 0.282 131 I C -0.068 176.088 176.117 0.064 0.000 1.031 131 I CA -0.755 60.582 61.300 0.062 0.000 1.180 131 I CB 0.989 39.017 38.000 0.047 0.000 1.336 131 I HN 0.434 nan 8.210 nan 0.000 0.467 132 V N 0.000 119.971 119.914 0.095 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.339 62.300 0.065 0.000 1.235 132 V CB 0.000 31.856 31.823 0.055 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556