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 1m90_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 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 E N 1.045 121.211 120.200 -0.057 0.000 2.366 2 E HA 0.517 4.867 4.350 0.000 0.000 0.266 2 E C -0.435 176.132 176.600 -0.056 0.000 1.051 2 E CA -0.283 56.081 56.400 -0.060 0.000 0.884 2 E CB 1.438 31.086 29.700 -0.087 0.000 1.006 2 E HN 0.560 nan 8.360 nan 0.000 0.417 3 A N 3.773 126.572 122.820 -0.036 0.000 2.546 3 A HA -0.054 4.266 4.320 0.000 0.000 0.243 3 A C 1.041 178.604 177.584 -0.036 0.000 1.063 3 A CA 0.152 52.174 52.037 -0.025 0.000 0.757 3 A CB 0.145 19.136 19.000 -0.015 0.000 0.991 3 A HN 0.809 nan 8.150 nan 0.000 0.503 4 L N 2.484 123.691 121.223 -0.026 0.000 2.141 4 L HA 0.024 4.364 4.340 0.000 0.000 0.209 4 L C 1.866 178.728 176.870 -0.013 0.000 1.094 4 L CA 1.295 56.119 54.840 -0.026 0.000 0.763 4 L CB -0.350 41.706 42.059 -0.005 0.000 0.908 4 L HN 1.229 nan 8.230 nan 0.000 0.437 5 G N 0.061 108.858 108.800 -0.005 0.000 2.204 5 G HA2 -0.051 3.909 3.960 0.000 0.000 0.244 5 G HA3 -0.051 3.909 3.960 0.000 0.000 0.244 5 G C 0.007 174.913 174.900 0.009 0.000 1.062 5 G CA 0.158 45.258 45.100 -0.000 0.000 0.798 5 G HN 0.760 nan 8.290 nan 0.000 0.496 6 A N -0.826 122.003 122.820 0.014 0.000 2.585 6 A HA 0.576 4.896 4.320 0.000 0.000 0.299 6 A C -0.962 176.637 177.584 0.025 0.000 1.047 6 A CA -0.323 51.728 52.037 0.022 0.000 0.723 6 A CB 0.840 19.860 19.000 0.033 0.000 1.275 6 A HN 0.209 nan 8.150 nan 0.000 0.408 7 D N 1.130 121.545 120.400 0.026 0.000 2.264 7 D HA 0.495 5.135 4.640 0.000 0.000 0.250 7 D C -0.532 175.788 176.300 0.033 0.000 1.113 7 D CA 0.317 54.333 54.000 0.027 0.000 0.871 7 D CB 1.828 42.641 40.800 0.023 0.000 1.167 7 D HN 0.299 nan 8.370 nan 0.000 0.447 8 V N 2.078 122.011 119.914 0.032 0.000 2.604 8 V HA 0.283 4.403 4.120 0.000 0.000 0.305 8 V C 0.349 176.460 176.094 0.028 0.000 1.043 8 V CA -0.719 61.602 62.300 0.034 0.000 0.888 8 V CB 2.059 33.902 31.823 0.034 0.000 0.995 8 V HN 0.463 nan 8.190 nan 0.000 0.429 9 T N 3.925 118.496 114.554 0.028 0.000 2.929 9 T HA 0.289 4.639 4.350 0.000 0.000 0.331 9 T C -0.061 174.647 174.700 0.014 0.000 1.120 9 T CA -0.327 61.785 62.100 0.021 0.000 0.973 9 T CB 0.438 69.320 68.868 0.022 0.000 1.036 9 T HN 0.703 nan 8.240 nan 0.000 0.502 10 Q N 1.480 121.280 119.800 0.001 0.000 2.308 10 Q HA 0.245 4.585 4.340 0.000 0.000 0.313 10 Q C 1.331 177.325 176.000 -0.010 0.000 1.075 10 Q CA 0.480 56.273 55.803 -0.017 0.000 0.995 10 Q CB 0.235 28.942 28.738 -0.053 0.000 1.107 10 Q HN 0.801 nan 8.270 nan 0.000 0.380 11 G N 2.656 111.452 108.800 -0.007 0.000 3.277 11 G HA2 0.348 4.308 3.960 0.000 0.000 0.243 11 G HA3 0.348 4.308 3.960 0.000 0.000 0.243 11 G C -0.233 174.664 174.900 -0.006 0.000 1.107 11 G CA -0.133 44.968 45.100 0.001 0.000 0.771 11 G HN 0.390 nan 8.290 nan 0.000 0.544 12 L N -0.437 120.774 121.223 -0.021 0.000 2.309 12 L HA 0.694 5.034 4.340 0.000 0.000 0.261 12 L C -0.548 176.304 176.870 -0.029 0.000 1.021 12 L CA -1.015 53.812 54.840 -0.023 0.000 0.823 12 L CB 2.364 44.402 42.059 -0.034 0.000 1.366 12 L HN -0.010 nan 8.230 nan 0.000 0.423 13 E N -0.030 120.161 120.200 -0.016 0.000 2.445 13 E HA 0.307 4.657 4.350 0.000 0.000 0.273 13 E C -1.449 175.137 176.600 -0.023 0.000 0.961 13 E CA -1.113 55.284 56.400 -0.006 0.000 0.807 13 E CB 2.798 32.531 29.700 0.055 0.000 1.362 13 E HN 0.336 nan 8.360 nan 0.000 0.453 14 K N 0.134 120.518 120.400 -0.026 0.000 2.451 14 K HA 0.164 4.484 4.320 0.000 0.000 0.280 14 K C 0.611 177.183 176.600 -0.046 0.000 1.020 14 K CA 1.309 57.575 56.287 -0.036 0.000 1.008 14 K CB 0.028 32.507 32.500 -0.035 0.000 0.917 14 K HN 0.741 nan 8.250 nan 0.000 0.478 15 G N 2.181 110.958 108.800 -0.038 0.000 2.213 15 G HA2 -0.236 3.724 3.960 0.000 0.000 0.226 15 G HA3 -0.236 3.724 3.960 0.000 0.000 0.226 15 G C -0.146 174.739 174.900 -0.026 0.000 0.992 15 G CA 0.111 45.189 45.100 -0.037 0.000 0.632 15 G HN 0.631 nan 8.290 nan 0.000 0.511 16 S N 0.762 116.449 115.700 -0.021 0.000 2.562 16 S HA 0.550 5.020 4.470 0.000 0.000 0.281 16 S C 0.457 175.046 174.600 -0.018 0.000 1.333 16 S CA -0.034 58.157 58.200 -0.015 0.000 1.052 16 S CB 1.054 64.245 63.200 -0.014 0.000 0.884 16 S HN 0.419 nan 8.310 nan 0.000 0.506 17 L N 4.527 125.742 121.223 -0.014 0.000 2.265 17 L HA 0.568 4.908 4.340 0.000 0.000 0.289 17 L C 0.071 176.932 176.870 -0.016 0.000 1.033 17 L CA -0.386 54.445 54.840 -0.015 0.000 0.814 17 L CB 0.268 42.321 42.059 -0.011 0.000 1.203 17 L HN 0.626 nan 8.230 nan 0.000 0.423 18 I N -0.999 119.559 120.570 -0.021 0.000 3.067 18 I HA 0.606 4.776 4.170 0.000 0.000 0.312 18 I C -0.070 176.031 176.117 -0.026 0.000 1.073 18 I CA -0.700 60.585 61.300 -0.024 0.000 1.016 18 I CB 2.205 40.185 38.000 -0.034 0.000 1.227 18 I HN 0.232 nan 8.210 nan 0.000 0.456 19 T N 1.675 116.213 114.554 -0.027 0.000 2.897 19 T HA 0.151 4.501 4.350 0.000 0.000 0.294 19 T C -0.418 174.261 174.700 -0.035 0.000 1.004 19 T CA -0.187 61.897 62.100 -0.026 0.000 1.106 19 T CB 0.803 69.659 68.868 -0.020 0.000 0.949 19 T HN 0.652 nan 8.240 nan 0.000 0.520 20 C N 4.095 123.377 119.300 -0.031 0.000 2.200 20 C HA 0.632 5.092 4.460 0.000 0.000 0.328 20 C C 1.124 176.095 174.990 -0.033 0.000 1.148 20 C CA -0.924 58.073 59.018 -0.036 0.000 1.624 20 C CB -2.078 25.643 27.740 -0.032 0.000 2.167 20 C HN 0.953 nan 8.230 nan 0.000 0.484 21 A N 5.430 128.226 122.820 -0.039 0.000 3.063 21 A HA 0.493 4.813 4.320 0.000 0.000 0.263 21 A C 0.057 177.623 177.584 -0.029 0.000 1.736 21 A CA 0.117 52.135 52.037 -0.032 0.000 1.408 21 A CB -0.573 18.404 19.000 -0.039 0.000 1.108 21 A HN 1.012 nan 8.150 nan 0.000 0.621 22 D N -1.315 119.070 120.400 -0.025 0.000 2.738 22 D HA 0.072 4.712 4.640 0.000 0.000 0.308 22 D C -0.597 175.692 176.300 -0.018 0.000 1.311 22 D CA -0.491 53.496 54.000 -0.022 0.000 0.799 22 D CB -0.008 40.774 40.800 -0.030 0.000 1.332 22 D HN 0.023 nan 8.370 nan 0.000 0.441 23 N N -0.858 117.832 118.700 -0.016 0.000 2.453 23 N HA 0.066 4.806 4.740 0.000 0.000 0.270 23 N C 0.577 176.079 175.510 -0.015 0.000 1.195 23 N CA 0.096 53.138 53.050 -0.013 0.000 0.902 23 N CB -0.046 38.435 38.487 -0.010 0.000 1.186 23 N HN 0.520 nan 8.380 nan 0.000 0.510 24 T N -4.342 110.200 114.554 -0.018 0.000 3.055 24 T HA 0.213 4.563 4.350 0.000 0.000 0.265 24 T C 1.465 176.155 174.700 -0.016 0.000 1.111 24 T CA 1.021 63.110 62.100 -0.019 0.000 1.118 24 T CB -0.177 68.676 68.868 -0.024 0.000 0.909 24 T HN 0.422 nan 8.240 nan 0.000 0.501 25 G N 0.793 109.584 108.800 -0.015 0.000 2.211 25 G HA2 0.088 4.048 3.960 0.000 0.000 0.201 25 G HA3 0.088 4.048 3.960 0.000 0.000 0.201 25 G C 0.166 175.057 174.900 -0.014 0.000 0.997 25 G CA -0.248 44.844 45.100 -0.013 0.000 0.652 25 G HN 1.116 nan 8.290 nan 0.000 0.500 26 A N 0.350 123.160 122.820 -0.017 0.000 2.260 26 A HA 0.817 5.137 4.320 0.000 0.000 0.308 26 A C 1.096 178.669 177.584 -0.018 0.000 1.254 26 A CA 0.183 52.209 52.037 -0.019 0.000 0.874 26 A CB 0.531 19.517 19.000 -0.023 0.000 1.153 26 A HN 0.353 nan 8.150 nan 0.000 0.527 27 R N 1.294 121.785 120.500 -0.016 0.000 2.062 27 R HA 0.112 4.452 4.340 0.000 0.000 0.218 27 R C 0.510 176.800 176.300 -0.017 0.000 1.161 27 R CA 0.687 56.778 56.100 -0.015 0.000 0.994 27 R CB 0.150 30.443 30.300 -0.011 0.000 0.888 27 R HN 0.833 nan 8.270 nan 0.000 0.442 28 E N 1.118 121.308 120.200 -0.016 0.000 2.179 28 E HA 0.372 4.722 4.350 0.000 0.000 0.275 28 E C -1.236 175.352 176.600 -0.020 0.000 0.945 28 E CA -0.371 56.019 56.400 -0.017 0.000 0.792 28 E CB 1.148 30.840 29.700 -0.014 0.000 1.125 28 E HN 0.023 nan 8.360 nan 0.000 0.397 29 L N 3.751 124.960 121.223 -0.024 0.000 2.362 29 L HA 0.504 4.844 4.340 0.000 0.000 0.271 29 L C -0.337 176.518 176.870 -0.025 0.000 1.002 29 L CA -0.941 53.883 54.840 -0.027 0.000 0.818 29 L CB 1.906 43.944 42.059 -0.034 0.000 1.298 29 L HN 0.462 nan 8.230 nan 0.000 0.420 30 K N 2.423 122.809 120.400 -0.024 0.000 2.307 30 K HA 0.468 4.788 4.320 0.000 0.000 0.263 30 K C -1.031 175.554 176.600 -0.024 0.000 0.973 30 K CA -0.602 55.672 56.287 -0.023 0.000 0.846 30 K CB 1.722 34.211 32.500 -0.020 0.000 1.100 30 K HN 0.374 nan 8.250 nan 0.000 0.438 31 V N 6.715 126.613 119.914 -0.026 0.000 2.585 31 V HA 0.016 4.136 4.120 0.000 0.000 0.296 31 V C 1.264 177.345 176.094 -0.023 0.000 1.035 31 V CA 0.441 62.725 62.300 -0.027 0.000 1.084 31 V CB 0.715 32.519 31.823 -0.031 0.000 0.953 31 V HN 0.840 nan 8.190 nan 0.000 0.483 32 I N 1.919 122.479 120.570 -0.016 0.000 3.971 32 I HA 0.169 4.339 4.170 0.000 0.000 0.303 32 I C 0.690 176.808 176.117 0.001 0.000 1.233 32 I CA 0.578 61.872 61.300 -0.010 0.000 1.346 32 I CB 0.783 38.780 38.000 -0.006 0.000 1.273 32 I HN 0.631 nan 8.210 nan 0.000 0.448 33 S N -0.302 115.403 115.700 0.008 0.000 2.588 33 S HA 0.498 4.968 4.470 0.000 0.000 0.269 33 S C -0.885 173.735 174.600 0.032 0.000 1.157 33 S CA -0.503 57.715 58.200 0.028 0.000 0.824 33 S CB 3.033 66.258 63.200 0.043 0.000 1.126 33 S HN -0.189 nan 8.310 nan 0.000 0.464 34 V N 2.385 122.331 119.914 0.053 0.000 2.378 34 V HA 0.336 4.456 4.120 0.000 0.000 0.288 34 V C -0.121 176.057 176.094 0.139 0.000 1.016 34 V CA -0.646 61.690 62.300 0.060 0.000 0.840 34 V CB 0.844 32.635 31.823 -0.054 0.000 0.994 34 V HN 0.972 nan 8.190 nan 0.000 0.431 35 H N 4.047 123.154 119.070 0.062 0.000 3.140 35 H HA 0.294 4.850 4.556 0.000 0.000 0.316 35 H C 1.356 176.750 175.328 0.109 0.000 0.986 35 H CA 1.852 57.946 56.048 0.075 0.000 1.397 35 H CB 0.548 30.347 29.762 0.061 0.000 1.377 35 H HN 1.063 nan 8.280 nan 0.000 0.585 36 G N 3.263 111.800 108.800 -0.438 0.000 2.166 36 G HA2 -0.337 3.623 3.960 0.000 0.000 0.260 36 G HA3 -0.337 3.623 3.960 0.000 0.000 0.260 36 G C -0.188 174.713 174.900 0.002 0.000 0.986 36 G CA 0.640 45.601 45.100 -0.232 0.000 0.683 36 G HN 0.781 nan 8.290 nan 0.000 0.527 37 Y N 1.547 121.806 120.300 -0.069 0.000 2.342 37 Y HA 0.588 5.138 4.550 0.000 0.000 0.334 37 Y C 0.254 176.140 175.900 -0.024 0.000 1.067 37 Y CA -0.687 57.399 58.100 -0.024 0.000 1.128 37 Y CB 1.859 40.321 38.460 0.003 0.000 1.200 37 Y HN 0.588 nan 8.280 nan 0.000 0.464 38 S N 3.894 119.097 115.700 -0.827 0.000 2.614 38 S HA 0.718 5.188 4.470 0.000 0.000 0.288 38 S C -0.043 173.987 174.600 -0.950 0.000 1.137 38 S CA -0.248 57.588 58.200 -0.607 0.000 0.992 38 S CB 1.264 64.284 63.200 -0.300 0.000 1.026 38 S HN 1.029 nan 8.310 nan 0.000 0.486 39 G N 1.316 109.770 108.800 -0.576 0.000 3.311 39 G HA2 0.603 4.563 3.960 0.000 0.000 0.169 39 G HA3 0.603 4.563 3.960 0.000 0.000 0.169 39 G C -0.091 174.739 174.900 -0.116 0.000 1.852 39 G CA 0.117 45.058 45.100 -0.265 0.000 1.010 39 G HN 1.123 nan 8.290 nan 0.000 0.530 40 T N -1.396 113.151 114.554 -0.012 0.000 2.907 40 T HA 0.319 4.669 4.350 0.000 0.000 0.344 40 T C -1.029 173.685 174.700 0.022 0.000 1.675 40 T CA -0.659 61.437 62.100 -0.006 0.000 1.076 40 T CB 1.266 70.133 68.868 -0.003 0.000 1.483 40 T HN 0.565 nan 8.240 nan 0.000 0.487 41 K N 2.803 123.211 120.400 0.014 0.000 2.513 41 K HA -0.130 4.190 4.320 0.000 0.000 0.275 41 K C 0.658 177.280 176.600 0.036 0.000 1.025 41 K CA 1.244 57.546 56.287 0.023 0.000 1.125 41 K CB -0.003 32.505 32.500 0.013 0.000 0.843 41 K HN 0.685 nan 8.250 nan 0.000 0.486 42 N N 0.670 119.403 118.700 0.056 0.000 2.961 42 N HA -0.253 4.487 4.740 0.000 0.000 0.223 42 N C -0.177 175.396 175.510 0.104 0.000 0.866 42 N CA 1.393 54.488 53.050 0.075 0.000 1.030 42 N CB -0.872 37.639 38.487 0.039 0.000 1.037 42 N HN 0.730 nan 8.380 nan 0.000 0.608 43 R N 1.739 122.293 120.500 0.091 0.000 2.401 43 R HA 0.112 4.452 4.340 0.000 0.000 0.299 43 R C -0.327 176.112 176.300 0.230 0.000 1.064 43 R CA -0.031 56.128 56.100 0.099 0.000 1.000 43 R CB 0.227 30.585 30.300 0.096 0.000 0.973 43 R HN 0.257 nan 8.270 nan 0.000 0.438 44 H N 5.703 124.807 119.070 0.058 0.000 2.899 44 H HA 0.102 4.658 4.556 -0.000 0.000 0.303 44 H C -1.714 173.649 175.328 0.059 0.000 1.042 44 H CA -1.943 54.133 56.048 0.047 0.000 1.479 44 H CB 0.585 30.358 29.762 0.019 0.000 1.493 44 H HN 0.486 nan 8.280 nan 0.000 0.534 45 P HA -0.069 nan 4.420 nan 0.000 0.261 45 P C -0.679 176.545 177.300 -0.127 0.000 1.183 45 P CA 0.302 63.471 63.100 0.114 0.000 0.761 45 P CB 0.712 32.511 31.700 0.165 0.000 0.785 46 K N 2.080 122.234 120.400 -0.410 0.000 2.156 46 K HA 0.859 5.179 4.320 0.000 0.000 0.250 46 K C -0.986 175.391 176.600 -0.372 0.000 0.955 46 K CA -1.170 54.934 56.287 -0.305 0.000 0.855 46 K CB 2.042 34.429 32.500 -0.189 0.000 1.101 46 K HN 0.385 nan 8.250 nan 0.000 0.434 47 A N 1.199 123.906 122.820 -0.188 0.000 2.515 47 A HA 0.801 5.121 4.320 0.000 0.000 0.298 47 A C -0.739 176.802 177.584 -0.072 0.000 1.059 47 A CA -0.339 51.618 52.037 -0.134 0.000 0.698 47 A CB 1.942 20.882 19.000 -0.101 0.000 1.289 47 A HN 0.921 nan 8.150 nan 0.000 0.404 48 G N -0.304 108.469 108.800 -0.046 0.000 3.021 48 G HA2 0.554 4.514 3.960 0.000 0.000 0.290 48 G HA3 0.554 4.514 3.960 0.000 0.000 0.290 48 G C -0.853 174.039 174.900 -0.012 0.000 1.291 48 G CA -0.889 44.197 45.100 -0.024 0.000 0.834 48 G HN 0.802 nan 8.290 nan 0.000 0.564 49 L N 0.874 122.092 121.223 -0.008 0.000 2.525 49 L HA 0.317 4.657 4.340 0.000 0.000 0.278 49 L C 1.662 178.556 176.870 0.040 0.000 1.218 49 L CA 1.771 56.606 54.840 -0.008 0.000 0.878 49 L CB 0.689 42.744 42.059 -0.006 0.000 1.127 49 L HN 1.330 nan 8.230 nan 0.000 0.492 50 G N 2.088 110.938 108.800 0.083 0.000 2.179 50 G HA2 -0.231 3.729 3.960 0.000 0.000 0.260 50 G HA3 -0.231 3.729 3.960 0.000 0.000 0.260 50 G C 0.073 175.119 174.900 0.244 0.000 0.977 50 G CA -0.026 45.181 45.100 0.178 0.000 0.641 50 G HN 0.626 nan 8.290 nan 0.000 0.533 51 D N 0.261 120.749 120.400 0.147 0.000 2.283 51 D HA 0.464 5.104 4.640 0.000 0.000 0.248 51 D C 0.348 176.711 176.300 0.105 0.000 1.072 51 D CA -0.076 54.007 54.000 0.139 0.000 0.929 51 D CB 1.363 42.199 40.800 0.061 0.000 1.182 51 D HN 0.323 nan 8.370 nan 0.000 0.433 52 K N 2.288 122.757 120.400 0.115 0.000 2.263 52 K HA 0.429 4.749 4.320 0.000 0.000 0.272 52 K C -0.428 176.193 176.600 0.034 0.000 1.033 52 K CA -0.527 55.746 56.287 -0.023 0.000 0.884 52 K CB 0.385 32.831 32.500 -0.090 0.000 1.107 52 K HN 0.473 nan 8.250 nan 0.000 0.460 53 I N 0.188 120.746 120.570 -0.021 0.000 2.693 53 I HA 0.459 4.629 4.170 0.000 0.000 0.303 53 I C -0.445 175.666 176.117 -0.010 0.000 1.025 53 I CA -0.783 60.519 61.300 0.003 0.000 1.086 53 I CB 2.240 40.227 38.000 -0.021 0.000 1.268 53 I HN 0.307 nan 8.210 nan 0.000 0.440 54 T N 4.113 118.674 114.554 0.012 0.000 2.909 54 T HA 0.623 4.973 4.350 0.000 0.000 0.289 54 T C -0.100 174.593 174.700 -0.013 0.000 1.005 54 T CA -0.277 61.824 62.100 0.002 0.000 1.084 54 T CB 1.604 70.484 68.868 0.020 0.000 0.975 54 T HN 0.473 nan 8.240 nan 0.000 0.509 55 V N 1.494 121.395 119.914 -0.020 0.000 3.188 55 V HA 0.770 4.890 4.120 0.000 0.000 0.305 55 V C -0.494 175.587 176.094 -0.021 0.000 1.232 55 V CA -1.128 61.157 62.300 -0.024 0.000 1.043 55 V CB 2.453 34.255 31.823 -0.035 0.000 1.068 55 V HN 1.002 nan 8.190 nan 0.000 0.439 56 S N 0.233 115.921 115.700 -0.021 0.000 2.542 56 S HA 0.785 5.255 4.470 0.000 0.000 0.293 56 S C -1.014 173.574 174.600 -0.020 0.000 1.089 56 S CA -0.713 57.476 58.200 -0.018 0.000 0.961 56 S CB 1.848 65.038 63.200 -0.015 0.000 1.062 56 S HN 0.595 nan 8.310 nan 0.000 0.483 57 V N 3.579 123.482 119.914 -0.018 0.000 2.408 57 V HA 0.250 4.370 4.120 0.000 0.000 0.267 57 V C 1.058 177.142 176.094 -0.015 0.000 1.047 57 V CA -0.141 62.148 62.300 -0.018 0.000 0.937 57 V CB 0.409 32.221 31.823 -0.018 0.000 0.999 57 V HN 1.142 nan 8.190 nan 0.000 0.472 58 T N 3.968 118.513 114.554 -0.015 0.000 2.939 58 T HA 0.109 4.459 4.350 0.000 0.000 0.254 58 T C 0.635 175.328 174.700 -0.012 0.000 1.041 58 T CA 0.911 63.004 62.100 -0.013 0.000 1.142 58 T CB 0.110 68.970 68.868 -0.013 0.000 0.874 58 T HN 0.522 nan 8.240 nan 0.000 0.452 59 K N -0.002 120.390 120.400 -0.012 0.000 2.426 59 K HA 0.620 4.940 4.320 0.000 0.000 0.251 59 K C -0.230 176.363 176.600 -0.011 0.000 0.941 59 K CA -0.689 55.592 56.287 -0.011 0.000 0.808 59 K CB 2.586 35.081 32.500 -0.010 0.000 1.265 59 K HN 0.299 nan 8.250 nan 0.000 0.432 60 G N 0.080 108.874 108.800 -0.010 0.000 2.320 60 G HA2 -0.051 3.909 3.960 0.000 0.000 0.274 60 G HA3 -0.051 3.909 3.960 0.000 0.000 0.274 60 G C -0.952 173.943 174.900 -0.009 0.000 1.324 60 G CA -0.700 44.394 45.100 -0.010 0.000 0.957 60 G HN 0.605 nan 8.290 nan 0.000 0.481 61 T N 0.040 114.589 114.554 -0.009 0.000 2.928 61 T HA 0.449 4.799 4.350 0.000 0.000 0.305 61 T C -0.988 173.707 174.700 -0.008 0.000 1.035 61 T CA -0.030 62.065 62.100 -0.008 0.000 1.145 61 T CB 1.388 70.251 68.868 -0.008 0.000 0.963 61 T HN 0.258 nan 8.240 nan 0.000 0.545 62 P HA -0.220 nan 4.420 nan 0.000 0.219 62 P C 1.634 178.929 177.300 -0.007 0.000 1.158 62 P CA 1.348 64.444 63.100 -0.007 0.000 0.895 62 P CB 0.087 31.783 31.700 -0.006 0.000 0.792 63 E N -1.608 118.587 120.200 -0.008 0.000 2.153 63 E HA -0.126 4.224 4.350 0.000 0.000 0.194 63 E C 1.871 178.465 176.600 -0.009 0.000 0.988 63 E CA 1.081 57.476 56.400 -0.008 0.000 0.811 63 E CB -0.487 29.208 29.700 -0.008 0.000 0.746 63 E HN 0.287 nan 8.360 nan 0.000 0.466 64 M N 0.252 119.846 119.600 -0.011 0.000 2.334 64 M HA 0.014 4.494 4.480 0.000 0.000 0.266 64 M C 1.051 177.343 176.300 -0.013 0.000 1.082 64 M CA 0.489 55.781 55.300 -0.013 0.000 1.141 64 M CB -0.454 32.137 32.600 -0.014 0.000 1.380 64 M HN -0.108 nan 8.290 nan 0.000 0.440 65 R N 0.720 121.213 120.500 -0.011 0.000 2.698 65 R HA -0.027 4.313 4.340 0.000 0.000 0.266 65 R C 0.637 176.930 176.300 -0.010 0.000 1.026 65 R CA 0.420 56.514 56.100 -0.011 0.000 1.102 65 R CB 0.351 30.646 30.300 -0.009 0.000 0.978 65 R HN 0.290 nan 8.270 nan 0.000 0.436 66 R N -0.168 120.325 120.500 -0.011 0.000 3.953 66 R HA -0.252 4.088 4.340 0.000 0.000 0.448 66 R C -0.366 175.927 176.300 -0.011 0.000 1.016 66 R CA 1.316 57.410 56.100 -0.010 0.000 1.398 66 R CB -0.980 29.315 30.300 -0.009 0.000 2.021 66 R HN 0.700 nan 8.270 nan 0.000 0.538 67 Q N 0.986 120.778 119.800 -0.012 0.000 2.352 67 Q HA 0.282 4.622 4.340 0.000 0.000 0.260 67 Q C -0.293 175.699 176.000 -0.014 0.000 0.976 67 Q CA 0.088 55.883 55.803 -0.012 0.000 0.881 67 Q CB 1.484 30.214 28.738 -0.014 0.000 1.235 67 Q HN -0.066 nan 8.270 nan 0.000 0.419 68 V N 5.565 125.472 119.914 -0.012 0.000 2.318 68 V HA 0.328 4.448 4.120 0.000 0.000 0.271 68 V C -0.065 176.020 176.094 -0.015 0.000 1.030 68 V CA -0.086 62.206 62.300 -0.012 0.000 0.844 68 V CB 0.272 32.090 31.823 -0.008 0.000 1.015 68 V HN 0.565 nan 8.190 nan 0.000 0.460 69 L N 3.312 124.523 121.223 -0.021 0.000 2.230 69 L HA 0.702 5.042 4.340 0.000 0.000 0.255 69 L C -0.169 176.681 176.870 -0.034 0.000 1.039 69 L CA -0.904 53.920 54.840 -0.027 0.000 0.846 69 L CB 2.007 44.046 42.059 -0.033 0.000 1.419 69 L HN 0.405 nan 8.230 nan 0.000 0.435 70 E N -0.331 119.841 120.200 -0.047 0.000 2.212 70 E HA 0.793 5.143 4.350 0.000 0.000 0.270 70 E C -1.223 175.319 176.600 -0.097 0.000 0.956 70 E CA -0.452 55.909 56.400 -0.065 0.000 0.825 70 E CB 2.109 31.766 29.700 -0.072 0.000 1.167 70 E HN 0.645 nan 8.360 nan 0.000 0.400 71 A N 1.604 124.349 122.820 -0.125 0.000 2.564 71 A HA 0.633 4.953 4.320 0.000 0.000 0.291 71 A C -1.699 175.749 177.584 -0.227 0.000 1.102 71 A CA -0.596 51.344 52.037 -0.160 0.000 0.660 71 A CB 1.424 20.357 19.000 -0.112 0.000 1.283 71 A HN 0.352 nan 8.150 nan 0.000 0.430 72 V N 0.384 120.140 119.914 -0.263 0.000 2.656 72 V HA 0.459 4.579 4.120 0.000 0.000 0.307 72 V C -0.421 175.575 176.094 -0.164 0.000 1.051 72 V CA -0.637 61.475 62.300 -0.313 0.000 0.893 72 V CB 1.889 33.338 31.823 -0.624 0.000 0.999 72 V HN 0.757 nan 8.190 nan 0.000 0.426 73 V N 5.574 125.431 119.914 -0.094 0.000 2.439 73 V HA 0.120 4.240 4.120 0.000 0.000 0.271 73 V C 0.881 176.927 176.094 -0.080 0.000 1.040 73 V CA 0.271 62.524 62.300 -0.078 0.000 1.002 73 V CB 1.111 32.902 31.823 -0.054 0.000 1.000 73 V HN 0.734 nan 8.190 nan 0.000 0.477 74 V N 5.345 125.182 119.914 -0.128 0.000 3.125 74 V HA 0.241 4.361 4.120 0.000 0.000 0.249 74 V C 0.869 176.741 176.094 -0.370 0.000 1.113 74 V CA 0.930 63.129 62.300 -0.167 0.000 1.106 74 V CB -0.035 31.710 31.823 -0.130 0.000 0.768 74 V HN 0.833 nan 8.190 nan 0.000 0.468 75 R N 0.234 120.487 120.500 -0.411 0.000 2.643 75 R HA 0.604 4.944 4.340 0.000 0.000 0.269 75 R C -1.367 174.717 176.300 -0.360 0.000 1.037 75 R CA -0.505 55.153 56.100 -0.737 0.000 0.894 75 R CB 2.154 32.035 30.300 -0.698 0.000 1.238 75 R HN 0.395 nan 8.270 nan 0.000 0.459 76 Q N 1.385 121.033 119.800 -0.252 0.000 2.340 76 Q HA 0.434 4.774 4.340 0.000 0.000 0.276 76 Q C -0.293 175.791 176.000 0.140 0.000 1.048 76 Q CA -1.073 54.719 55.803 -0.018 0.000 0.832 76 Q CB 2.348 31.079 28.738 -0.011 0.000 1.373 76 Q HN 0.446 nan 8.270 nan 0.000 0.409 77 R N 0.571 121.133 120.500 0.104 0.000 2.092 77 R HA -0.034 4.306 4.340 0.000 0.000 0.231 77 R C 0.270 176.630 176.300 0.100 0.000 1.119 77 R CA 0.990 57.159 56.100 0.115 0.000 0.970 77 R CB -0.094 30.247 30.300 0.068 0.000 0.864 77 R HN 0.452 nan 8.270 nan 0.000 0.440 78 K N 2.132 122.576 120.400 0.075 0.000 2.412 78 K HA 0.066 4.386 4.320 0.000 0.000 0.281 78 K C -2.419 174.229 176.600 0.079 0.000 1.027 78 K CA -1.751 54.572 56.287 0.059 0.000 0.989 78 K CB 0.590 33.113 32.500 0.039 0.000 0.935 78 K HN -0.214 nan 8.250 nan 0.000 0.475 79 P HA 0.005 nan 4.420 nan 0.000 0.269 79 P C -0.718 176.620 177.300 0.063 0.000 1.211 79 P CA 0.156 63.291 63.100 0.058 0.000 0.781 79 P CB 0.296 32.014 31.700 0.030 0.000 0.877 80 I N -2.121 118.489 120.570 0.067 0.000 2.769 80 I HA 0.648 4.818 4.170 0.000 0.000 0.298 80 I C -0.769 175.374 176.117 0.043 0.000 1.128 80 I CA -1.495 59.843 61.300 0.063 0.000 1.031 80 I CB 2.884 40.941 38.000 0.093 0.000 1.235 80 I HN 0.116 nan 8.210 nan 0.000 0.423 81 R N 4.277 124.797 120.500 0.034 0.000 2.346 81 R HA 0.568 4.908 4.340 0.000 0.000 0.311 81 R C -0.820 175.494 176.300 0.023 0.000 0.983 81 R CA -0.628 55.486 56.100 0.023 0.000 0.880 81 R CB 1.397 31.707 30.300 0.018 0.000 1.100 81 R HN 0.775 nan 8.270 nan 0.000 0.453 82 R N 3.983 124.493 120.500 0.017 0.000 2.573 82 R HA 0.244 4.584 4.340 0.000 0.000 0.272 82 R C -1.725 174.581 176.300 0.010 0.000 1.009 82 R CA -2.055 54.055 56.100 0.016 0.000 1.059 82 R CB 1.136 31.445 30.300 0.014 0.000 1.112 82 R HN 0.491 nan 8.270 nan 0.000 0.517 83 P HA -0.249 nan 4.420 nan 0.000 0.219 83 P C 0.355 177.658 177.300 0.004 0.000 1.151 83 P CA 1.514 64.617 63.100 0.006 0.000 0.850 83 P CB 0.093 31.797 31.700 0.005 0.000 0.784 84 D N -2.146 118.256 120.400 0.003 0.000 2.319 84 D HA 0.070 4.710 4.640 0.000 0.000 0.230 84 D C 1.425 177.725 176.300 0.001 0.000 1.094 84 D CA 0.508 54.509 54.000 0.001 0.000 0.856 84 D CB -0.843 39.957 40.800 -0.000 0.000 0.915 84 D HN 0.265 nan 8.370 nan 0.000 0.517 85 G N -0.059 108.742 108.800 0.002 0.000 2.267 85 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 85 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 85 G C 0.568 175.468 174.900 0.000 0.000 0.998 85 G CA 0.488 45.589 45.100 0.002 0.000 0.620 85 G HN 0.490 nan 8.290 nan 0.000 0.529 86 T N 3.104 117.656 114.554 -0.002 0.000 2.930 86 T HA 0.495 4.845 4.350 0.000 0.000 0.306 86 T C 0.670 175.366 174.700 -0.006 0.000 1.045 86 T CA -0.009 62.086 62.100 -0.007 0.000 1.134 86 T CB 0.942 69.803 68.868 -0.012 0.000 0.961 86 T HN 0.320 nan 8.240 nan 0.000 0.545 87 R N 1.534 122.028 120.500 -0.010 0.000 2.486 87 R HA 0.652 4.992 4.340 0.000 0.000 0.286 87 R C -0.898 175.386 176.300 -0.026 0.000 0.999 87 R CA -0.695 55.401 56.100 -0.007 0.000 0.993 87 R CB 1.287 31.585 30.300 -0.004 0.000 1.084 87 R HN 0.384 nan 8.270 nan 0.000 0.487 88 V N 2.995 122.898 119.914 -0.019 0.000 2.577 88 V HA 0.437 4.557 4.120 0.000 0.000 0.303 88 V C -0.327 175.735 176.094 -0.053 0.000 1.042 88 V CA -0.853 61.403 62.300 -0.075 0.000 0.872 88 V CB 1.978 33.764 31.823 -0.062 0.000 0.998 88 V HN 0.745 nan 8.190 nan 0.000 0.423 89 K N 3.259 123.565 120.400 -0.158 0.000 2.477 89 K HA 0.806 5.126 4.320 0.000 0.000 0.255 89 K C -1.667 174.798 176.600 -0.225 0.000 0.952 89 K CA -0.739 55.527 56.287 -0.035 0.000 0.826 89 K CB 2.423 34.932 32.500 0.016 0.000 1.331 89 K HN 0.268 nan 8.250 nan 0.000 0.437 90 F N 0.458 120.411 119.950 0.004 0.000 2.518 90 F HA 0.280 4.807 4.527 0.000 0.000 0.338 90 F C 1.792 177.594 175.800 0.003 0.000 1.065 90 F CA -0.995 57.007 58.000 0.004 0.000 1.012 90 F CB 1.036 40.039 39.000 0.005 0.000 1.297 90 F HN 0.759 nan 8.300 nan 0.000 0.489 91 E N 0.382 120.701 120.200 0.200 0.000 2.216 91 E HA -0.096 4.254 4.350 0.000 0.000 0.192 91 E C -0.471 176.187 176.600 0.097 0.000 0.988 91 E CA 0.994 57.458 56.400 0.107 0.000 0.834 91 E CB -0.098 29.649 29.700 0.079 0.000 0.772 91 E HN 0.767 nan 8.360 nan 0.000 0.479 92 D N -1.167 119.304 120.400 0.118 0.000 2.677 92 D HA 0.151 4.791 4.640 0.000 0.000 0.298 92 D C -0.792 175.530 176.300 0.036 0.000 1.250 92 D CA -0.735 53.302 54.000 0.062 0.000 0.888 92 D CB 0.016 40.839 40.800 0.038 0.000 1.397 92 D HN -0.203 nan 8.370 nan 0.000 0.461 93 N N -0.594 118.107 118.700 0.001 0.000 2.400 93 N HA 0.671 5.411 4.740 0.000 0.000 0.288 93 N C -0.938 174.540 175.510 -0.053 0.000 1.024 93 N CA -0.384 52.645 53.050 -0.034 0.000 0.894 93 N CB 1.792 40.265 38.487 -0.023 0.000 1.173 93 N HN 0.649 nan 8.380 nan 0.000 0.487 94 A N 0.722 123.487 122.820 -0.091 0.000 2.572 94 A HA 0.886 5.206 4.320 0.000 0.000 0.295 94 A C -1.427 176.097 177.584 -0.100 0.000 1.072 94 A CA -0.641 51.346 52.037 -0.084 0.000 0.691 94 A CB 1.668 20.621 19.000 -0.078 0.000 1.291 94 A HN 0.670 nan 8.150 nan 0.000 0.404 95 A N 0.175 122.946 122.820 -0.082 0.000 2.515 95 A HA 0.782 5.102 4.320 0.000 0.000 0.296 95 A C -1.372 176.161 177.584 -0.086 0.000 1.094 95 A CA -0.523 51.460 52.037 -0.091 0.000 0.718 95 A CB 1.551 20.500 19.000 -0.086 0.000 1.307 95 A HN 1.496 nan 8.150 nan 0.000 0.408 96 V N 2.460 122.312 119.914 -0.103 0.000 2.409 96 V HA 0.307 4.427 4.120 0.000 0.000 0.291 96 V C 0.019 176.046 176.094 -0.111 0.000 1.020 96 V CA -0.321 61.922 62.300 -0.095 0.000 0.848 96 V CB 1.285 33.054 31.823 -0.089 0.000 0.990 96 V HN 0.743 nan 8.190 nan 0.000 0.430 97 I N 4.903 125.421 120.570 -0.086 0.000 2.752 97 I HA 0.108 4.278 4.170 0.000 0.000 0.289 97 I C 0.119 176.176 176.117 -0.099 0.000 1.197 97 I CA 0.737 61.985 61.300 -0.087 0.000 1.432 97 I CB 0.636 38.599 38.000 -0.062 0.000 1.359 97 I HN 0.314 nan 8.210 nan 0.000 0.571 98 V N 5.490 125.333 119.914 -0.118 0.000 3.126 98 V HA 0.372 4.492 4.120 0.000 0.000 0.314 98 V C -0.581 175.457 176.094 -0.093 0.000 1.138 98 V CA -0.471 61.754 62.300 -0.125 0.000 1.034 98 V CB 2.502 34.200 31.823 -0.209 0.000 1.075 98 V HN 0.961 nan 8.190 nan 0.000 0.442 99 D N 0.004 120.358 120.400 -0.075 0.000 2.627 99 D HA 0.298 4.938 4.640 0.000 0.000 0.259 99 D C 0.789 177.059 176.300 -0.050 0.000 1.164 99 D CA -0.354 53.614 54.000 -0.053 0.000 1.087 99 D CB 0.501 41.280 40.800 -0.035 0.000 1.217 99 D HN 0.468 nan 8.370 nan 0.000 0.630 100 E N -0.770 119.411 120.200 -0.032 0.000 2.130 100 E HA -0.176 4.174 4.350 0.000 0.000 0.196 100 E C 1.027 177.614 176.600 -0.021 0.000 0.998 100 E CA 1.130 57.516 56.400 -0.024 0.000 0.806 100 E CB -0.236 29.457 29.700 -0.011 0.000 0.738 100 E HN 0.380 nan 8.360 nan 0.000 0.459 101 N N 0.455 119.146 118.700 -0.015 0.000 2.398 101 N HA -0.034 4.706 4.740 0.000 0.000 0.188 101 N C -0.376 175.136 175.510 0.003 0.000 1.122 101 N CA 0.387 53.435 53.050 -0.002 0.000 0.866 101 N CB 0.488 38.976 38.487 0.002 0.000 0.970 101 N HN 0.222 nan 8.380 nan 0.000 0.462 102 E N -0.036 120.148 120.200 -0.026 0.000 3.057 102 E HA -0.113 4.237 4.350 0.000 0.000 0.296 102 E C -1.268 175.312 176.600 -0.032 0.000 0.943 102 E CA 0.339 56.711 56.400 -0.046 0.000 0.965 102 E CB -1.344 28.382 29.700 0.042 0.000 1.485 102 E HN 0.329 nan 8.360 nan 0.000 0.417 103 D N 1.837 122.220 120.400 -0.028 0.000 2.198 103 D HA 0.193 4.833 4.640 0.000 0.000 0.245 103 D C -2.095 174.182 176.300 -0.038 0.000 1.079 103 D CA -1.618 52.371 54.000 -0.019 0.000 0.854 103 D CB 0.965 41.760 40.800 -0.009 0.000 1.148 103 D HN -0.082 nan 8.370 nan 0.000 0.456 104 P HA -0.064 nan 4.420 nan 0.000 0.261 104 P C 0.699 177.977 177.300 -0.037 0.000 1.173 104 P CA 0.001 63.073 63.100 -0.046 0.000 0.760 104 P CB 1.146 32.825 31.700 -0.035 0.000 0.783 105 R N 2.662 123.136 120.500 -0.043 0.000 2.148 105 R HA -0.017 4.323 4.340 0.000 0.000 0.227 105 R C 1.201 177.486 176.300 -0.026 0.000 1.103 105 R CA 1.172 57.252 56.100 -0.034 0.000 0.983 105 R CB -0.302 29.976 30.300 -0.037 0.000 0.874 105 R HN 0.640 nan 8.270 nan 0.000 0.451 106 G N -1.574 107.210 108.800 -0.027 0.000 2.537 106 G HA2 0.186 4.146 3.960 0.000 0.000 0.297 106 G HA3 0.186 4.146 3.960 0.000 0.000 0.297 106 G C 0.131 175.021 174.900 -0.016 0.000 1.310 106 G CA -0.292 44.795 45.100 -0.021 0.000 1.027 106 G HN 0.122 nan 8.290 nan 0.000 0.505 107 T N -0.329 114.218 114.554 -0.012 0.000 3.000 107 T HA 0.236 4.586 4.350 0.000 0.000 0.248 107 T C 0.322 175.018 174.700 -0.006 0.000 1.034 107 T CA 0.567 62.662 62.100 -0.008 0.000 1.060 107 T CB 0.138 69.002 68.868 -0.006 0.000 0.983 107 T HN 0.545 nan 8.240 nan 0.000 0.482 108 E N 0.872 121.067 120.200 -0.008 0.000 2.314 108 E HA 0.526 4.876 4.350 0.000 0.000 0.272 108 E C -1.403 175.192 176.600 -0.008 0.000 0.884 108 E CA -0.582 55.815 56.400 -0.005 0.000 0.753 108 E CB 2.373 32.071 29.700 -0.003 0.000 1.213 108 E HN 0.117 nan 8.360 nan 0.000 0.432 109 L N 2.661 123.881 121.223 -0.005 0.000 2.275 109 L HA 0.429 4.769 4.340 0.000 0.000 0.288 109 L C -0.130 176.739 176.870 -0.002 0.000 1.046 109 L CA -0.783 54.053 54.840 -0.007 0.000 0.805 109 L CB 0.750 42.806 42.059 -0.006 0.000 1.193 109 L HN 0.337 nan 8.230 nan 0.000 0.426 110 K N 2.637 123.034 120.400 -0.005 0.000 2.201 110 K HA 0.633 4.953 4.320 0.000 0.000 0.278 110 K C 0.409 177.013 176.600 0.007 0.000 1.027 110 K CA -0.271 56.017 56.287 0.001 0.000 0.909 110 K CB 1.550 34.049 32.500 -0.002 0.000 1.062 110 K HN 0.820 nan 8.250 nan 0.000 0.465 111 G N 3.332 112.143 108.800 0.018 0.000 2.795 111 G HA2 -0.175 3.785 3.960 0.000 0.000 0.664 111 G HA3 -0.175 3.785 3.960 0.000 0.000 0.664 111 G C -2.695 172.232 174.900 0.044 0.000 1.381 111 G CA -1.108 44.012 45.100 0.033 0.000 0.853 111 G HN 0.465 nan 8.290 nan 0.000 0.545 112 P HA 0.634 nan 4.420 nan 0.000 0.274 112 P C -0.049 177.312 177.300 0.103 0.000 1.256 112 P CA -0.204 62.964 63.100 0.113 0.000 0.795 112 P CB 0.917 32.722 31.700 0.174 0.000 1.038 113 I N -0.804 119.838 120.570 0.120 0.000 2.894 113 I HA 0.411 4.581 4.170 0.000 0.000 0.302 113 I C -0.046 176.160 176.117 0.149 0.000 1.188 113 I CA -1.430 59.906 61.300 0.061 0.000 1.014 113 I CB 2.252 40.270 38.000 0.030 0.000 1.242 113 I HN 0.315 nan 8.210 nan 0.000 0.430 114 A N 3.882 126.762 122.820 0.100 0.000 2.401 114 A HA 0.300 4.620 4.320 0.000 0.000 0.259 114 A C 1.315 178.972 177.584 0.121 0.000 1.103 114 A CA -0.328 51.841 52.037 0.220 0.000 0.789 114 A CB 0.295 19.408 19.000 0.188 0.000 1.035 114 A HN 0.966 nan 8.150 nan 0.000 0.491 115 R N 1.483 122.052 120.500 0.115 0.000 2.105 115 R HA -0.206 4.134 4.340 0.000 0.000 0.239 115 R C 0.831 177.160 176.300 0.047 0.000 1.135 115 R CA 2.069 58.210 56.100 0.068 0.000 0.967 115 R CB -0.396 29.937 30.300 0.054 0.000 0.861 115 R HN 0.677 nan 8.270 nan 0.000 0.442 116 E N 0.947 121.179 120.200 0.053 0.000 2.160 116 E HA -0.116 4.234 4.350 0.000 0.000 0.195 116 E C 1.941 178.544 176.600 0.005 0.000 0.991 116 E CA 1.498 57.914 56.400 0.026 0.000 0.810 116 E CB -0.070 29.652 29.700 0.036 0.000 0.742 116 E HN 0.216 nan 8.360 nan 0.000 0.466 117 V N 0.513 120.449 119.914 0.035 0.000 2.720 117 V HA -0.232 3.888 4.120 0.000 0.000 0.256 117 V C 2.086 178.200 176.094 0.032 0.000 1.082 117 V CA 1.478 63.816 62.300 0.063 0.000 1.101 117 V CB -0.811 31.083 31.823 0.118 0.000 0.693 117 V HN 0.333 nan 8.190 nan 0.000 0.479 118 A N -0.573 122.257 122.820 0.017 0.000 1.873 118 A HA -0.237 4.083 4.320 0.000 0.000 0.215 118 A C 2.117 179.669 177.584 -0.052 0.000 1.186 118 A CA 1.364 53.404 52.037 0.005 0.000 0.616 118 A CB -0.489 18.519 19.000 0.014 0.000 0.823 118 A HN 0.536 nan 8.150 nan 0.000 0.442 119 Q N -1.188 118.571 119.800 -0.068 0.000 2.576 119 Q HA -0.081 4.259 4.340 0.000 0.000 0.218 119 Q C 1.779 177.667 176.000 -0.186 0.000 0.983 119 Q CA 0.751 56.496 55.803 -0.095 0.000 0.920 119 Q CB -0.014 28.682 28.738 -0.071 0.000 0.973 119 Q HN 0.591 nan 8.270 nan 0.000 0.528 120 R N -1.707 118.604 120.500 -0.314 0.000 2.437 120 R HA 0.158 4.498 4.340 0.000 0.000 0.184 120 R C -0.329 175.518 176.300 -0.756 0.000 0.850 120 R CA 0.107 55.815 56.100 -0.655 0.000 1.073 120 R CB 0.841 30.496 30.300 -1.075 0.000 1.336 120 R HN 0.007 nan 8.270 nan 0.000 0.640 121 F N 0.408 120.349 119.950 -0.016 0.000 2.363 121 F HA 0.341 4.868 4.527 -0.000 0.000 0.366 121 F C 1.258 177.049 175.800 -0.015 0.000 1.083 121 F CA -0.827 57.160 58.000 -0.020 0.000 1.176 121 F CB 1.541 40.525 39.000 -0.028 0.000 1.432 121 F HN 0.119 nan 8.300 nan 0.000 0.482 122 G N 1.123 109.977 108.800 0.089 0.000 2.480 122 G HA2 -0.318 3.642 3.960 0.000 0.000 0.216 122 G HA3 -0.318 3.642 3.960 0.000 0.000 0.216 122 G C 1.827 176.766 174.900 0.064 0.000 1.200 122 G CA 1.244 46.376 45.100 0.054 0.000 0.782 122 G HN 0.580 nan 8.290 nan 0.000 0.554 123 S N 0.085 115.826 115.700 0.068 0.000 2.419 123 S HA -0.069 4.401 4.470 0.000 0.000 0.233 123 S C 2.241 176.868 174.600 0.046 0.000 1.016 123 S CA 1.443 59.670 58.200 0.047 0.000 0.974 123 S CB -0.290 62.931 63.200 0.036 0.000 0.786 123 S HN 0.120 nan 8.310 nan 0.000 0.492 124 V N 2.150 122.109 119.914 0.074 0.000 2.379 124 V HA -0.014 4.106 4.120 0.000 0.000 0.245 124 V C 3.142 179.268 176.094 0.053 0.000 1.044 124 V CA 1.477 63.809 62.300 0.054 0.000 1.036 124 V CB -1.456 30.413 31.823 0.077 0.000 0.664 124 V HN 0.660 nan 8.190 nan 0.000 0.453 125 A N 0.958 123.822 122.820 0.072 0.000 1.858 125 A HA -0.186 4.134 4.320 0.000 0.000 0.216 125 A C 2.330 179.935 177.584 0.035 0.000 1.190 125 A CA 2.035 54.104 52.037 0.053 0.000 0.617 125 A CB -0.930 18.100 19.000 0.050 0.000 0.827 125 A HN 0.690 nan 8.150 nan 0.000 0.443 126 S N -0.772 114.948 115.700 0.032 0.000 2.795 126 S HA 0.360 4.830 4.470 0.000 0.000 0.236 126 S C 0.903 175.514 174.600 0.018 0.000 0.973 126 S CA 0.785 58.999 58.200 0.023 0.000 0.982 126 S CB -0.289 62.923 63.200 0.020 0.000 0.786 126 S HN 1.065 nan 8.310 nan 0.000 0.538 127 A N -0.394 122.437 122.820 0.019 0.000 2.600 127 A HA 0.786 5.106 4.320 0.000 0.000 0.252 127 A C 0.792 178.384 177.584 0.013 0.000 1.200 127 A CA 0.133 52.178 52.037 0.012 0.000 0.981 127 A CB 0.035 19.040 19.000 0.008 0.000 1.207 127 A HN 0.747 nan 8.150 nan 0.000 0.577 128 A N -0.170 122.661 122.820 0.018 0.000 2.371 128 A HA 0.536 4.856 4.320 0.000 0.000 0.257 128 A C 1.160 178.756 177.584 0.020 0.000 1.089 128 A CA 0.587 52.637 52.037 0.021 0.000 0.794 128 A CB 0.206 19.223 19.000 0.029 0.000 1.029 128 A HN 0.220 nan 8.150 nan 0.000 0.488 129 T N 1.585 116.151 114.554 0.021 0.000 2.901 129 T HA 0.170 4.520 4.350 0.000 0.000 0.252 129 T C 0.557 175.272 174.700 0.025 0.000 1.035 129 T CA 1.106 63.218 62.100 0.020 0.000 1.142 129 T CB -0.156 68.723 68.868 0.018 0.000 0.869 129 T HN 0.634 nan 8.240 nan 0.000 0.442 130 M N 0.913 120.533 119.600 0.033 0.000 2.326 130 M HA 0.517 4.997 4.480 0.000 0.000 0.306 130 M C -1.465 174.867 176.300 0.054 0.000 1.054 130 M CA -0.405 54.920 55.300 0.041 0.000 0.922 130 M CB 3.027 35.654 32.600 0.045 0.000 1.632 130 M HN -0.024 nan 8.290 nan 0.000 0.436 131 I N 3.324 123.926 120.570 0.053 0.000 2.466 131 I HA 0.370 4.540 4.170 0.000 0.000 0.279 131 I C -0.343 175.815 176.117 0.068 0.000 1.033 131 I CA -0.738 60.602 61.300 0.066 0.000 1.123 131 I CB 1.405 39.434 38.000 0.050 0.000 1.237 131 I HN 0.425 nan 8.210 nan 0.000 0.460 132 V N 0.000 119.974 119.914 0.100 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.342 62.300 0.071 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