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 1vq9_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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 E N 1.394 121.558 120.200 -0.060 0.000 2.344 2 E HA 0.488 4.838 4.350 0.000 0.000 0.270 2 E C -0.255 176.313 176.600 -0.053 0.000 1.021 2 E CA -0.147 56.215 56.400 -0.063 0.000 0.887 2 E CB 1.226 30.868 29.700 -0.096 0.000 0.997 2 E HN 0.617 nan 8.360 nan 0.000 0.429 3 A N 5.322 128.123 122.820 -0.032 0.000 2.598 3 A HA -0.127 4.193 4.320 0.000 0.000 0.239 3 A C 1.097 178.665 177.584 -0.027 0.000 1.032 3 A CA 0.174 52.200 52.037 -0.019 0.000 0.760 3 A CB 0.185 19.177 19.000 -0.012 0.000 0.946 3 A HN 0.952 nan 8.150 nan 0.000 0.512 4 L N 2.607 123.822 121.223 -0.013 0.000 2.141 4 L HA 0.048 4.388 4.340 0.000 0.000 0.209 4 L C 1.857 178.726 176.870 -0.000 0.000 1.094 4 L CA 1.786 56.621 54.840 -0.009 0.000 0.763 4 L CB -0.327 41.740 42.059 0.014 0.000 0.908 4 L HN 1.332 nan 8.230 nan 0.000 0.437 5 G N -0.583 108.220 108.800 0.004 0.000 2.141 5 G HA2 -0.115 3.845 3.960 0.000 0.000 0.231 5 G HA3 -0.115 3.845 3.960 0.000 0.000 0.231 5 G C 0.084 174.994 174.900 0.017 0.000 0.984 5 G CA 0.174 45.279 45.100 0.008 0.000 0.660 5 G HN 0.859 nan 8.290 nan 0.000 0.525 6 A N -0.868 121.965 122.820 0.022 0.000 2.599 6 A HA 0.603 4.923 4.320 0.000 0.000 0.294 6 A C -1.327 176.275 177.584 0.030 0.000 1.055 6 A CA -0.341 51.712 52.037 0.028 0.000 0.683 6 A CB 0.979 20.003 19.000 0.039 0.000 1.278 6 A HN 0.132 nan 8.150 nan 0.000 0.412 7 D N 1.002 121.419 120.400 0.029 0.000 2.264 7 D HA 0.485 5.125 4.640 0.000 0.000 0.250 7 D C -0.571 175.751 176.300 0.036 0.000 1.113 7 D CA 0.429 54.447 54.000 0.030 0.000 0.871 7 D CB 1.731 42.546 40.800 0.025 0.000 1.167 7 D HN 0.268 nan 8.370 nan 0.000 0.447 8 V N 2.321 122.257 119.914 0.037 0.000 2.555 8 V HA 0.311 4.431 4.120 0.000 0.000 0.302 8 V C 0.402 176.516 176.094 0.033 0.000 1.038 8 V CA -0.685 61.638 62.300 0.039 0.000 0.887 8 V CB 2.125 33.972 31.823 0.040 0.000 0.991 8 V HN 0.452 nan 8.190 nan 0.000 0.434 9 T N 3.977 118.549 114.554 0.031 0.000 2.801 9 T HA 0.311 4.661 4.350 0.000 0.000 0.306 9 T C -0.115 174.595 174.700 0.016 0.000 1.020 9 T CA -0.331 61.783 62.100 0.024 0.000 0.948 9 T CB 0.728 69.611 68.868 0.024 0.000 0.962 9 T HN 0.680 nan 8.240 nan 0.000 0.465 10 Q N 1.576 121.377 119.800 0.003 0.000 2.269 10 Q HA 0.304 4.644 4.340 0.000 0.000 0.300 10 Q C 1.323 177.314 176.000 -0.015 0.000 1.070 10 Q CA 0.404 56.197 55.803 -0.018 0.000 0.957 10 Q CB 0.330 29.036 28.738 -0.053 0.000 1.131 10 Q HN 0.847 nan 8.270 nan 0.000 0.377 11 G N 2.656 111.448 108.800 -0.013 0.000 3.159 11 G HA2 0.329 4.289 3.960 0.000 0.000 0.232 11 G HA3 0.329 4.289 3.960 0.000 0.000 0.232 11 G C -0.234 174.654 174.900 -0.020 0.000 1.116 11 G CA -0.110 44.986 45.100 -0.007 0.000 0.767 11 G HN 0.402 nan 8.290 nan 0.000 0.547 12 L N -0.261 120.939 121.223 -0.038 0.000 2.350 12 L HA 0.663 5.003 4.340 0.000 0.000 0.260 12 L C -0.571 176.260 176.870 -0.066 0.000 1.015 12 L CA -1.010 53.802 54.840 -0.046 0.000 0.821 12 L CB 2.372 44.402 42.059 -0.049 0.000 1.370 12 L HN -0.024 nan 8.230 nan 0.000 0.416 13 E N 0.058 120.224 120.200 -0.056 0.000 2.404 13 E HA 0.357 4.707 4.350 0.000 0.000 0.264 13 E C -1.322 175.247 176.600 -0.053 0.000 0.946 13 E CA -1.172 55.190 56.400 -0.063 0.000 0.806 13 E CB 2.344 32.020 29.700 -0.039 0.000 1.334 13 E HN 0.338 nan 8.360 nan 0.000 0.429 14 K N 0.039 120.411 120.400 -0.045 0.000 2.451 14 K HA 0.141 4.461 4.320 0.000 0.000 0.280 14 K C 0.631 177.220 176.600 -0.018 0.000 1.020 14 K CA 1.274 57.545 56.287 -0.027 0.000 1.008 14 K CB 0.063 32.558 32.500 -0.009 0.000 0.917 14 K HN 0.730 nan 8.250 nan 0.000 0.478 15 G N 2.041 110.831 108.800 -0.016 0.000 2.217 15 G HA2 -0.255 3.705 3.960 0.000 0.000 0.246 15 G HA3 -0.255 3.705 3.960 0.000 0.000 0.246 15 G C 0.036 174.926 174.900 -0.015 0.000 0.990 15 G CA 0.209 45.302 45.100 -0.013 0.000 0.627 15 G HN 0.640 nan 8.290 nan 0.000 0.522 16 S N 0.331 116.019 115.700 -0.021 0.000 2.573 16 S HA 0.518 4.988 4.470 0.000 0.000 0.277 16 S C 0.460 175.048 174.600 -0.021 0.000 1.346 16 S CA 0.105 58.292 58.200 -0.021 0.000 1.034 16 S CB 0.797 63.981 63.200 -0.027 0.000 0.879 16 S HN 0.437 nan 8.310 nan 0.000 0.528 17 L N 4.078 125.290 121.223 -0.018 0.000 2.305 17 L HA 0.627 4.967 4.340 0.000 0.000 0.284 17 L C -0.064 176.794 176.870 -0.020 0.000 1.013 17 L CA -0.438 54.391 54.840 -0.018 0.000 0.819 17 L CB 0.699 42.750 42.059 -0.013 0.000 1.227 17 L HN 0.621 nan 8.230 nan 0.000 0.417 18 I N -1.300 119.255 120.570 -0.025 0.000 3.145 18 I HA 0.583 4.753 4.170 0.000 0.000 0.313 18 I C -0.211 175.888 176.117 -0.030 0.000 1.122 18 I CA -0.729 60.554 61.300 -0.029 0.000 0.987 18 I CB 2.277 40.253 38.000 -0.039 0.000 1.236 18 I HN 0.230 nan 8.210 nan 0.000 0.453 19 T N 1.861 116.396 114.554 -0.032 0.000 2.869 19 T HA 0.145 4.495 4.350 0.000 0.000 0.295 19 T C -0.425 174.250 174.700 -0.041 0.000 0.987 19 T CA -0.120 61.961 62.100 -0.031 0.000 1.109 19 T CB 0.598 69.451 68.868 -0.026 0.000 0.932 19 T HN 0.655 nan 8.240 nan 0.000 0.518 20 C N 4.614 123.892 119.300 -0.037 0.000 2.168 20 C HA 0.640 5.100 4.460 0.000 0.000 0.333 20 C C 1.234 176.200 174.990 -0.041 0.000 1.106 20 C CA -1.016 57.976 59.018 -0.044 0.000 1.574 20 C CB -2.081 25.635 27.740 -0.039 0.000 2.055 20 C HN 0.956 nan 8.230 nan 0.000 0.473 21 A N 5.181 127.972 122.820 -0.048 0.000 3.004 21 A HA 0.430 4.750 4.320 0.000 0.000 0.252 21 A C 0.212 177.773 177.584 -0.038 0.000 1.802 21 A CA 0.334 52.346 52.037 -0.041 0.000 1.424 21 A CB -0.702 18.268 19.000 -0.051 0.000 1.005 21 A HN 1.020 nan 8.150 nan 0.000 0.631 22 D N -1.710 118.670 120.400 -0.032 0.000 2.779 22 D HA 0.140 4.780 4.640 0.000 0.000 0.331 22 D C -0.466 175.820 176.300 -0.023 0.000 1.331 22 D CA -0.483 53.500 54.000 -0.029 0.000 0.866 22 D CB 0.070 40.847 40.800 -0.037 0.000 1.409 22 D HN -0.006 nan 8.370 nan 0.000 0.486 23 N N -0.878 117.809 118.700 -0.021 0.000 2.546 23 N HA 0.082 4.822 4.740 0.000 0.000 0.286 23 N C 0.399 175.898 175.510 -0.018 0.000 1.259 23 N CA -0.080 52.960 53.050 -0.017 0.000 0.939 23 N CB 0.009 38.488 38.487 -0.013 0.000 1.243 23 N HN 0.512 nan 8.380 nan 0.000 0.511 24 T N -4.621 109.920 114.554 -0.022 0.000 3.067 24 T HA 0.264 4.614 4.350 0.000 0.000 0.261 24 T C 1.437 176.126 174.700 -0.019 0.000 1.110 24 T CA 0.778 62.865 62.100 -0.022 0.000 1.113 24 T CB -0.055 68.797 68.868 -0.028 0.000 0.917 24 T HN 0.407 nan 8.240 nan 0.000 0.499 25 G N 0.956 109.745 108.800 -0.018 0.000 2.201 25 G HA2 0.059 4.019 3.960 0.000 0.000 0.212 25 G HA3 0.059 4.019 3.960 0.000 0.000 0.212 25 G C 0.175 175.065 174.900 -0.016 0.000 0.994 25 G CA -0.266 44.825 45.100 -0.015 0.000 0.644 25 G HN 1.102 nan 8.290 nan 0.000 0.508 26 A N 0.234 123.042 122.820 -0.020 0.000 2.260 26 A HA 0.814 5.134 4.320 0.000 0.000 0.308 26 A C 1.099 178.670 177.584 -0.021 0.000 1.254 26 A CA 0.176 52.200 52.037 -0.021 0.000 0.874 26 A CB 0.544 19.529 19.000 -0.025 0.000 1.153 26 A HN 0.344 nan 8.150 nan 0.000 0.527 27 R N 1.064 121.553 120.500 -0.018 0.000 2.087 27 R HA 0.123 4.463 4.340 0.000 0.000 0.216 27 R C 0.387 176.676 176.300 -0.019 0.000 1.114 27 R CA 0.677 56.767 56.100 -0.017 0.000 1.002 27 R CB 0.325 30.618 30.300 -0.013 0.000 0.903 27 R HN 0.830 nan 8.270 nan 0.000 0.445 28 E N 0.970 121.159 120.200 -0.018 0.000 2.210 28 E HA 0.376 4.726 4.350 0.000 0.000 0.266 28 E C -1.353 175.234 176.600 -0.022 0.000 0.883 28 E CA -0.384 56.005 56.400 -0.019 0.000 0.761 28 E CB 1.363 31.053 29.700 -0.015 0.000 1.156 28 E HN -0.004 nan 8.360 nan 0.000 0.412 29 L N 3.660 124.868 121.223 -0.026 0.000 2.346 29 L HA 0.527 4.867 4.340 0.000 0.000 0.274 29 L C -0.303 176.551 176.870 -0.027 0.000 1.007 29 L CA -0.906 53.917 54.840 -0.029 0.000 0.818 29 L CB 1.888 43.924 42.059 -0.038 0.000 1.284 29 L HN 0.410 nan 8.230 nan 0.000 0.424 30 K N 2.288 122.674 120.400 -0.024 0.000 2.274 30 K HA 0.491 4.811 4.320 0.000 0.000 0.262 30 K C -1.086 175.500 176.600 -0.023 0.000 0.961 30 K CA -0.605 55.669 56.287 -0.021 0.000 0.833 30 K CB 1.883 34.374 32.500 -0.016 0.000 1.102 30 K HN 0.370 nan 8.250 nan 0.000 0.436 31 V N 6.630 126.529 119.914 -0.026 0.000 2.585 31 V HA 0.040 4.160 4.120 0.000 0.000 0.296 31 V C 1.249 177.332 176.094 -0.018 0.000 1.035 31 V CA 0.346 62.630 62.300 -0.027 0.000 1.084 31 V CB 0.753 32.554 31.823 -0.036 0.000 0.953 31 V HN 0.838 nan 8.190 nan 0.000 0.483 32 I N 1.860 122.423 120.570 -0.012 0.000 3.565 32 I HA 0.163 4.333 4.170 0.000 0.000 0.287 32 I C 0.710 176.831 176.117 0.008 0.000 1.193 32 I CA 0.586 61.886 61.300 -0.001 0.000 1.402 32 I CB 0.773 38.774 38.000 0.002 0.000 1.284 32 I HN 0.623 nan 8.210 nan 0.000 0.454 33 S N -0.261 115.446 115.700 0.013 0.000 2.596 33 S HA 0.541 5.011 4.470 0.000 0.000 0.270 33 S C -0.867 173.754 174.600 0.035 0.000 1.155 33 S CA -0.497 57.723 58.200 0.033 0.000 0.827 33 S CB 3.117 66.348 63.200 0.052 0.000 1.130 33 S HN -0.174 nan 8.310 nan 0.000 0.467 34 V N 2.291 122.239 119.914 0.056 0.000 2.378 34 V HA 0.332 4.452 4.120 0.000 0.000 0.288 34 V C -0.309 175.876 176.094 0.151 0.000 1.016 34 V CA -0.636 61.703 62.300 0.066 0.000 0.840 34 V CB 0.971 32.772 31.823 -0.036 0.000 0.994 34 V HN 0.952 nan 8.190 nan 0.000 0.431 35 H N 3.769 122.876 119.070 0.061 0.000 3.094 35 H HA 0.322 4.878 4.556 0.000 0.000 0.320 35 H C 1.364 176.755 175.328 0.104 0.000 1.000 35 H CA 1.941 58.034 56.048 0.074 0.000 1.413 35 H CB 0.579 30.380 29.762 0.065 0.000 1.405 35 H HN 1.031 nan 8.280 nan 0.000 0.586 36 G N 3.044 111.663 108.800 -0.302 0.000 2.189 36 G HA2 -0.344 3.616 3.960 0.000 0.000 0.267 36 G HA3 -0.344 3.616 3.960 0.000 0.000 0.267 36 G C 0.057 174.963 174.900 0.011 0.000 0.975 36 G CA 0.568 45.571 45.100 -0.162 0.000 0.644 36 G HN 0.749 nan 8.290 nan 0.000 0.537 37 Y N 1.215 121.484 120.300 -0.053 0.000 2.307 37 Y HA 0.601 5.151 4.550 0.000 0.000 0.324 37 Y C 0.331 176.215 175.900 -0.027 0.000 1.238 37 Y CA -0.296 57.790 58.100 -0.023 0.000 1.280 37 Y CB 1.824 40.283 38.460 -0.001 0.000 1.248 37 Y HN 0.408 nan 8.280 nan 0.000 0.508 38 S N 3.861 119.038 115.700 -0.873 0.000 2.614 38 S HA 0.491 4.961 4.470 0.000 0.000 0.259 38 S C -0.145 173.912 174.600 -0.905 0.000 1.118 38 S CA -0.151 57.684 58.200 -0.610 0.000 1.065 38 S CB -0.174 62.846 63.200 -0.300 0.000 1.121 38 S HN 1.181 nan 8.310 nan 0.000 0.458 39 G N 2.063 110.438 108.800 -0.709 0.000 3.152 39 G HA2 0.586 4.546 3.960 0.000 0.000 0.157 39 G HA3 0.586 4.546 3.960 0.000 0.000 0.157 39 G C 0.174 174.989 174.900 -0.141 0.000 1.786 39 G CA 0.431 45.321 45.100 -0.351 0.000 1.055 39 G HN 0.905 nan 8.290 nan 0.000 0.528 40 T N -1.688 112.849 114.554 -0.027 0.000 2.792 40 T HA 0.409 4.759 4.350 0.000 0.000 0.303 40 T C -0.920 173.784 174.700 0.008 0.000 1.310 40 T CA -0.636 61.454 62.100 -0.017 0.000 1.007 40 T CB 1.429 70.292 68.868 -0.008 0.000 1.335 40 T HN 0.526 nan 8.240 nan 0.000 0.504 41 K N 2.137 122.539 120.400 0.002 0.000 2.530 41 K HA -0.043 4.277 4.320 0.000 0.000 0.280 41 K C 0.506 177.116 176.600 0.017 0.000 1.004 41 K CA 0.854 57.146 56.287 0.009 0.000 1.071 41 K CB -0.014 32.488 32.500 0.004 0.000 0.876 41 K HN 0.666 nan 8.250 nan 0.000 0.487 42 N N 0.806 119.518 118.700 0.020 0.000 2.961 42 N HA -0.250 4.490 4.740 0.000 0.000 0.223 42 N C -0.288 175.242 175.510 0.032 0.000 0.866 42 N CA 1.330 54.394 53.050 0.023 0.000 1.030 42 N CB -0.899 37.599 38.487 0.017 0.000 1.037 42 N HN 0.742 nan 8.380 nan 0.000 0.608 43 R N 1.952 122.479 120.500 0.045 0.000 2.347 43 R HA 0.267 4.607 4.340 0.000 0.000 0.304 43 R C 0.187 176.534 176.300 0.079 0.000 1.072 43 R CA -0.216 55.923 56.100 0.064 0.000 0.980 43 R CB 0.310 30.663 30.300 0.089 0.000 0.986 43 R HN 0.132 nan 8.270 nan 0.000 0.448 44 L N 7.511 128.768 121.223 0.057 0.000 2.361 44 L HA 0.302 4.642 4.340 0.000 0.000 0.278 44 L C -1.643 175.253 176.870 0.042 0.000 1.113 44 L CA -2.102 52.764 54.840 0.043 0.000 0.849 44 L CB 0.607 42.675 42.059 0.016 0.000 1.155 44 L HN 0.525 nan 8.230 nan 0.000 0.452 45 P HA -0.006 nan 4.420 nan 0.000 0.262 45 P C -1.026 176.120 177.300 -0.256 0.000 1.182 45 P CA 0.137 63.215 63.100 -0.036 0.000 0.761 45 P CB 0.349 32.092 31.700 0.071 0.000 0.795 46 K N 1.864 121.936 120.400 -0.546 0.000 2.203 46 K HA 0.860 5.180 4.320 0.000 0.000 0.251 46 K C -1.016 175.348 176.600 -0.393 0.000 0.944 46 K CA -1.183 54.882 56.287 -0.370 0.000 0.829 46 K CB 2.170 34.531 32.500 -0.232 0.000 1.125 46 K HN 0.385 nan 8.250 nan 0.000 0.430 47 A N 1.275 123.973 122.820 -0.204 0.000 2.475 47 A HA 0.841 5.161 4.320 0.000 0.000 0.301 47 A C -0.738 176.800 177.584 -0.078 0.000 1.059 47 A CA -0.383 51.572 52.037 -0.137 0.000 0.710 47 A CB 1.978 20.914 19.000 -0.106 0.000 1.288 47 A HN 0.924 nan 8.150 nan 0.000 0.408 48 G N -0.347 108.425 108.800 -0.046 0.000 2.827 48 G HA2 0.545 4.505 3.960 0.000 0.000 0.296 48 G HA3 0.545 4.505 3.960 0.000 0.000 0.296 48 G C -0.775 174.119 174.900 -0.010 0.000 1.362 48 G CA -0.934 44.153 45.100 -0.023 0.000 0.809 48 G HN 0.835 nan 8.290 nan 0.000 0.522 49 L N 0.731 121.952 121.223 -0.003 0.000 2.628 49 L HA 0.191 4.531 4.340 0.000 0.000 0.292 49 L C 1.795 178.689 176.870 0.040 0.000 1.250 49 L CA 2.068 56.907 54.840 -0.002 0.000 0.892 49 L CB 0.448 42.519 42.059 0.020 0.000 1.138 49 L HN 1.482 nan 8.230 nan 0.000 0.502 50 G N 2.165 111.006 108.800 0.068 0.000 2.267 50 G HA2 -0.249 3.711 3.960 0.000 0.000 0.257 50 G HA3 -0.249 3.711 3.960 0.000 0.000 0.257 50 G C 0.216 175.252 174.900 0.226 0.000 0.998 50 G CA 0.128 45.329 45.100 0.169 0.000 0.620 50 G HN 0.643 nan 8.290 nan 0.000 0.529 51 D N 0.716 121.188 120.400 0.120 0.000 2.339 51 D HA 0.428 5.068 4.640 0.000 0.000 0.245 51 D C 0.482 176.832 176.300 0.084 0.000 1.115 51 D CA 0.174 54.246 54.000 0.121 0.000 0.917 51 D CB 1.243 42.076 40.800 0.056 0.000 1.192 51 D HN 0.437 nan 8.370 nan 0.000 0.428 52 K N 1.937 122.404 120.400 0.111 0.000 2.183 52 K HA 0.489 4.809 4.320 0.000 0.000 0.274 52 K C -0.472 176.142 176.600 0.024 0.000 1.009 52 K CA -0.564 55.715 56.287 -0.014 0.000 0.888 52 K CB 0.596 33.081 32.500 -0.025 0.000 1.078 52 K HN 0.486 nan 8.250 nan 0.000 0.459 53 I N -0.286 120.264 120.570 -0.034 0.000 2.828 53 I HA 0.424 4.594 4.170 0.000 0.000 0.302 53 I C -0.547 175.559 176.117 -0.017 0.000 1.101 53 I CA -0.871 60.426 61.300 -0.005 0.000 1.031 53 I CB 2.287 40.270 38.000 -0.029 0.000 1.231 53 I HN 0.342 nan 8.210 nan 0.000 0.427 54 T N 3.394 117.954 114.554 0.011 0.000 2.909 54 T HA 0.556 4.906 4.350 0.000 0.000 0.289 54 T C -0.403 174.290 174.700 -0.012 0.000 1.005 54 T CA -0.246 61.856 62.100 0.003 0.000 1.084 54 T CB 1.696 70.579 68.868 0.024 0.000 0.975 54 T HN 0.461 nan 8.240 nan 0.000 0.509 55 V N 1.537 121.438 119.914 -0.021 0.000 3.114 55 V HA 0.748 4.868 4.120 0.000 0.000 0.308 55 V C -0.820 175.262 176.094 -0.020 0.000 1.168 55 V CA -0.691 61.594 62.300 -0.025 0.000 1.015 55 V CB 2.720 34.520 31.823 -0.038 0.000 1.050 55 V HN 0.875 nan 8.190 nan 0.000 0.433 56 S N 2.418 118.107 115.700 -0.019 0.000 2.500 56 S HA 0.664 5.134 4.470 0.000 0.000 0.301 56 S C -1.055 173.534 174.600 -0.018 0.000 1.092 56 S CA -0.509 57.681 58.200 -0.016 0.000 1.030 56 S CB 1.671 64.865 63.200 -0.011 0.000 1.031 56 S HN 0.610 nan 8.310 nan 0.000 0.483 57 V N 5.940 125.844 119.914 -0.017 0.000 2.387 57 V HA 0.202 4.322 4.120 0.000 0.000 0.260 57 V C 1.284 177.369 176.094 -0.014 0.000 1.054 57 V CA 0.048 62.337 62.300 -0.018 0.000 0.967 57 V CB 0.348 32.160 31.823 -0.018 0.000 1.036 57 V HN 1.081 nan 8.190 nan 0.000 0.481 58 T N 3.993 118.538 114.554 -0.015 0.000 2.894 58 T HA 0.072 4.422 4.350 0.000 0.000 0.258 58 T C 0.691 175.385 174.700 -0.011 0.000 1.043 58 T CA 1.042 63.135 62.100 -0.012 0.000 1.141 58 T CB 0.087 68.948 68.868 -0.012 0.000 0.873 58 T HN 0.512 nan 8.240 nan 0.000 0.449 59 K N 0.066 120.459 120.400 -0.012 0.000 2.427 59 K HA 0.605 4.925 4.320 0.000 0.000 0.252 59 K C -0.158 176.434 176.600 -0.012 0.000 0.931 59 K CA -0.613 55.668 56.287 -0.011 0.000 0.793 59 K CB 2.520 35.013 32.500 -0.010 0.000 1.211 59 K HN 0.296 nan 8.250 nan 0.000 0.426 60 G N 0.317 109.110 108.800 -0.011 0.000 2.455 60 G HA2 0.020 3.980 3.960 0.000 0.000 0.223 60 G HA3 0.020 3.980 3.960 0.000 0.000 0.223 60 G C -1.080 173.814 174.900 -0.010 0.000 1.226 60 G CA -0.614 44.479 45.100 -0.011 0.000 0.948 60 G HN 0.551 nan 8.290 nan 0.000 0.478 61 T N -0.042 114.506 114.554 -0.010 0.000 2.909 61 T HA 0.566 4.916 4.350 0.000 0.000 0.289 61 T C -1.395 173.300 174.700 -0.008 0.000 1.005 61 T CA -0.777 61.318 62.100 -0.009 0.000 1.084 61 T CB 1.916 70.778 68.868 -0.009 0.000 0.975 61 T HN 0.174 nan 8.240 nan 0.000 0.509 62 P HA -0.190 nan 4.420 nan 0.000 0.218 62 P C 1.598 178.894 177.300 -0.007 0.000 1.154 62 P CA 1.172 64.269 63.100 -0.007 0.000 0.872 62 P CB 0.110 31.807 31.700 -0.006 0.000 0.790 63 E N -1.498 118.698 120.200 -0.007 0.000 2.077 63 E HA -0.128 4.222 4.350 0.000 0.000 0.193 63 E C 1.916 178.510 176.600 -0.009 0.000 0.989 63 E CA 1.185 57.580 56.400 -0.008 0.000 0.800 63 E CB -0.551 29.144 29.700 -0.008 0.000 0.746 63 E HN 0.278 nan 8.360 nan 0.000 0.452 64 M N 0.255 119.849 119.600 -0.011 0.000 2.216 64 M HA 0.018 4.498 4.480 0.000 0.000 0.264 64 M C 0.926 177.219 176.300 -0.012 0.000 1.080 64 M CA 0.488 55.781 55.300 -0.013 0.000 1.153 64 M CB -0.644 31.947 32.600 -0.015 0.000 1.356 64 M HN -0.100 nan 8.290 nan 0.000 0.432 65 R N 0.977 121.471 120.500 -0.011 0.000 2.547 65 R HA -0.158 4.182 4.340 0.000 0.000 0.269 65 R C 0.554 176.848 176.300 -0.010 0.000 0.968 65 R CA 0.672 56.766 56.100 -0.010 0.000 1.101 65 R CB 0.122 30.417 30.300 -0.009 0.000 0.898 65 R HN 0.337 nan 8.270 nan 0.000 0.416 66 R N -0.243 120.252 120.500 -0.010 0.000 3.977 66 R HA -0.261 4.079 4.340 0.000 0.000 0.428 66 R C -0.378 175.917 176.300 -0.009 0.000 1.079 66 R CA 1.375 57.470 56.100 -0.008 0.000 1.269 66 R CB -0.986 29.310 30.300 -0.006 0.000 1.856 66 R HN 0.693 nan 8.270 nan 0.000 0.551 67 Q N 1.000 120.794 119.800 -0.011 0.000 2.314 67 Q HA 0.297 4.637 4.340 0.000 0.000 0.258 67 Q C -0.287 175.705 176.000 -0.013 0.000 0.954 67 Q CA -0.045 55.751 55.803 -0.011 0.000 0.890 67 Q CB 1.560 30.290 28.738 -0.013 0.000 1.210 67 Q HN -0.061 nan 8.270 nan 0.000 0.410 68 V N 5.678 125.585 119.914 -0.011 0.000 2.348 68 V HA 0.324 4.444 4.120 0.000 0.000 0.270 68 V C -0.041 176.045 176.094 -0.014 0.000 1.037 68 V CA -0.091 62.203 62.300 -0.011 0.000 0.872 68 V CB 0.130 31.951 31.823 -0.005 0.000 1.002 68 V HN 0.562 nan 8.190 nan 0.000 0.464 69 L N 3.574 124.784 121.223 -0.021 0.000 2.283 69 L HA 0.668 5.008 4.340 0.000 0.000 0.259 69 L C -0.047 176.800 176.870 -0.039 0.000 1.027 69 L CA -0.932 53.891 54.840 -0.030 0.000 0.828 69 L CB 2.249 44.287 42.059 -0.035 0.000 1.380 69 L HN 0.422 nan 8.230 nan 0.000 0.425 70 E N 0.118 120.286 120.200 -0.053 0.000 2.283 70 E HA 0.742 5.092 4.350 0.000 0.000 0.267 70 E C -0.809 175.730 176.600 -0.103 0.000 1.045 70 E CA -0.490 55.865 56.400 -0.075 0.000 0.884 70 E CB 2.016 31.660 29.700 -0.093 0.000 1.106 70 E HN 0.629 nan 8.360 nan 0.000 0.408 71 A N 1.199 123.941 122.820 -0.130 0.000 2.581 71 A HA 0.635 4.955 4.320 0.000 0.000 0.290 71 A C -1.595 175.851 177.584 -0.231 0.000 1.119 71 A CA -0.585 51.355 52.037 -0.163 0.000 0.670 71 A CB 1.544 20.474 19.000 -0.118 0.000 1.280 71 A HN 0.315 nan 8.150 nan 0.000 0.425 72 V N 0.634 120.384 119.914 -0.273 0.000 2.638 72 V HA 0.433 4.553 4.120 0.000 0.000 0.306 72 V C -0.433 175.537 176.094 -0.206 0.000 1.052 72 V CA -0.593 61.497 62.300 -0.350 0.000 0.885 72 V CB 1.811 33.231 31.823 -0.672 0.000 0.999 72 V HN 0.765 nan 8.190 nan 0.000 0.424 73 V N 5.937 125.769 119.914 -0.136 0.000 2.508 73 V HA 0.149 4.269 4.120 0.000 0.000 0.281 73 V C 0.809 176.834 176.094 -0.114 0.000 1.041 73 V CA 0.258 62.493 62.300 -0.108 0.000 1.016 73 V CB 1.241 33.020 31.823 -0.074 0.000 0.984 73 V HN 0.717 nan 8.190 nan 0.000 0.478 74 V N 4.939 124.757 119.914 -0.161 0.000 3.635 74 V HA 0.294 4.414 4.120 0.000 0.000 0.266 74 V C 0.705 176.554 176.094 -0.408 0.000 1.316 74 V CA 0.555 62.733 62.300 -0.203 0.000 1.060 74 V CB 0.027 31.752 31.823 -0.164 0.000 0.820 74 V HN 0.866 nan 8.190 nan 0.000 0.447 75 R N 0.525 120.761 120.500 -0.439 0.000 2.710 75 R HA 0.684 5.024 4.340 0.000 0.000 0.270 75 R C -1.498 174.595 176.300 -0.345 0.000 1.021 75 R CA -0.591 55.049 56.100 -0.766 0.000 0.889 75 R CB 2.306 32.215 30.300 -0.652 0.000 1.243 75 R HN 0.379 nan 8.270 nan 0.000 0.464 76 Q N 0.289 119.976 119.800 -0.187 0.000 2.527 76 Q HA 0.391 4.731 4.340 0.000 0.000 0.280 76 Q C -0.566 175.529 176.000 0.159 0.000 0.977 76 Q CA -1.001 54.809 55.803 0.012 0.000 0.837 76 Q CB 1.898 30.637 28.738 0.003 0.000 1.454 76 Q HN 0.506 nan 8.270 nan 0.000 0.387 77 R N 0.337 120.898 120.500 0.102 0.000 2.119 77 R HA 0.051 4.391 4.340 0.000 0.000 0.222 77 R C 0.173 176.524 176.300 0.085 0.000 1.088 77 R CA 0.589 56.750 56.100 0.103 0.000 0.984 77 R CB 0.045 30.381 30.300 0.060 0.000 0.884 77 R HN 0.425 nan 8.270 nan 0.000 0.447 78 K N 2.065 122.505 120.400 0.067 0.000 2.412 78 K HA 0.094 4.414 4.320 0.000 0.000 0.281 78 K C -2.419 174.223 176.600 0.072 0.000 1.027 78 K CA -1.968 54.350 56.287 0.052 0.000 0.989 78 K CB 0.627 33.148 32.500 0.035 0.000 0.935 78 K HN -0.229 nan 8.250 nan 0.000 0.475 79 P HA 0.092 nan 4.420 nan 0.000 0.271 79 P C -0.672 176.664 177.300 0.059 0.000 1.238 79 P CA -0.026 63.104 63.100 0.051 0.000 0.794 79 P CB 0.349 32.064 31.700 0.024 0.000 0.959 80 I N -3.238 117.368 120.570 0.059 0.000 3.095 80 I HA 0.696 4.866 4.170 0.000 0.000 0.310 80 I C -1.004 175.137 176.117 0.040 0.000 1.196 80 I CA -1.498 59.837 61.300 0.059 0.000 0.985 80 I CB 2.832 40.886 38.000 0.089 0.000 1.250 80 I HN 0.100 nan 8.210 nan 0.000 0.446 81 R N 2.534 123.054 120.500 0.034 0.000 2.562 81 R HA 0.624 4.964 4.340 0.000 0.000 0.298 81 R C -1.030 175.285 176.300 0.024 0.000 0.961 81 R CA -0.695 55.419 56.100 0.023 0.000 0.881 81 R CB 1.895 32.206 30.300 0.018 0.000 1.159 81 R HN 0.767 nan 8.270 nan 0.000 0.450 82 R N 3.577 124.087 120.500 0.018 0.000 2.643 82 R HA 0.282 4.622 4.340 0.000 0.000 0.272 82 R C -1.765 174.542 176.300 0.012 0.000 0.995 82 R CA -2.059 54.052 56.100 0.017 0.000 1.032 82 R CB 1.234 31.543 30.300 0.015 0.000 1.126 82 R HN 0.463 nan 8.270 nan 0.000 0.505 83 P HA -0.271 nan 4.420 nan 0.000 0.219 83 P C 0.464 177.768 177.300 0.006 0.000 1.153 83 P CA 1.561 64.666 63.100 0.008 0.000 0.865 83 P CB 0.108 31.813 31.700 0.007 0.000 0.788 84 D N -2.221 118.182 120.400 0.005 0.000 2.336 84 D HA 0.016 4.656 4.640 0.000 0.000 0.229 84 D C 1.445 177.746 176.300 0.001 0.000 1.061 84 D CA 0.878 54.879 54.000 0.002 0.000 0.875 84 D CB -0.482 40.318 40.800 0.001 0.000 0.904 84 D HN 0.277 nan 8.370 nan 0.000 0.525 85 G N 0.099 108.901 108.800 0.003 0.000 2.284 85 G HA2 -0.278 3.682 3.960 0.000 0.000 0.230 85 G HA3 -0.278 3.682 3.960 0.000 0.000 0.230 85 G C 0.584 175.484 174.900 0.000 0.000 1.021 85 G CA 0.297 45.398 45.100 0.002 0.000 0.619 85 G HN 0.474 nan 8.290 nan 0.000 0.510 86 T N 3.599 118.151 114.554 -0.003 0.000 2.937 86 T HA 0.465 4.815 4.350 0.000 0.000 0.316 86 T C 0.581 175.277 174.700 -0.008 0.000 1.079 86 T CA 0.151 62.246 62.100 -0.008 0.000 1.131 86 T CB 0.867 69.727 68.868 -0.014 0.000 1.000 86 T HN 0.381 nan 8.240 nan 0.000 0.549 87 R N 1.469 121.961 120.500 -0.013 0.000 2.540 87 R HA 0.653 4.993 4.340 0.000 0.000 0.287 87 R C -0.895 175.386 176.300 -0.033 0.000 0.980 87 R CA -0.700 55.393 56.100 -0.011 0.000 0.966 87 R CB 1.375 31.671 30.300 -0.007 0.000 1.106 87 R HN 0.393 nan 8.270 nan 0.000 0.480 88 V N 2.946 122.841 119.914 -0.032 0.000 2.588 88 V HA 0.476 4.596 4.120 0.000 0.000 0.304 88 V C -0.291 175.745 176.094 -0.098 0.000 1.042 88 V CA -0.854 61.385 62.300 -0.101 0.000 0.877 88 V CB 2.061 33.828 31.823 -0.094 0.000 0.996 88 V HN 0.748 nan 8.190 nan 0.000 0.425 89 K N 3.117 123.391 120.400 -0.210 0.000 2.502 89 K HA 0.772 5.092 4.320 0.000 0.000 0.257 89 K C -1.705 174.722 176.600 -0.289 0.000 0.938 89 K CA -0.724 55.503 56.287 -0.101 0.000 0.819 89 K CB 2.303 34.794 32.500 -0.015 0.000 1.333 89 K HN 0.280 nan 8.250 nan 0.000 0.434 90 F N 0.643 120.594 119.950 0.002 0.000 2.509 90 F HA 0.268 4.795 4.527 -0.000 0.000 0.334 90 F C 1.799 177.599 175.800 -0.000 0.000 1.060 90 F CA -0.915 57.085 58.000 0.001 0.000 0.997 90 F CB 1.123 40.123 39.000 0.001 0.000 1.271 90 F HN 0.763 nan 8.300 nan 0.000 0.488 91 E N 0.415 120.730 120.200 0.192 0.000 2.347 91 E HA -0.100 4.250 4.350 0.000 0.000 0.196 91 E C -0.536 176.119 176.600 0.092 0.000 1.008 91 E CA 0.927 57.389 56.400 0.102 0.000 0.852 91 E CB -0.133 29.613 29.700 0.076 0.000 0.783 91 E HN 0.777 nan 8.360 nan 0.000 0.505 92 D N -1.260 119.210 120.400 0.117 0.000 2.768 92 D HA 0.139 4.779 4.640 0.000 0.000 0.327 92 D C -0.840 175.480 176.300 0.033 0.000 1.302 92 D CA -0.743 53.293 54.000 0.059 0.000 0.897 92 D CB -0.130 40.691 40.800 0.034 0.000 1.420 92 D HN -0.201 nan 8.370 nan 0.000 0.494 93 N N -0.532 118.167 118.700 -0.003 0.000 2.408 93 N HA 0.674 5.414 4.740 0.000 0.000 0.280 93 N C -0.962 174.514 175.510 -0.056 0.000 1.002 93 N CA -0.381 52.647 53.050 -0.036 0.000 0.907 93 N CB 1.757 40.229 38.487 -0.026 0.000 1.161 93 N HN 0.653 nan 8.380 nan 0.000 0.488 94 A N 0.792 123.555 122.820 -0.096 0.000 2.572 94 A HA 0.903 5.223 4.320 0.000 0.000 0.295 94 A C -1.337 176.180 177.584 -0.112 0.000 1.072 94 A CA -0.644 51.337 52.037 -0.093 0.000 0.691 94 A CB 1.684 20.627 19.000 -0.094 0.000 1.291 94 A HN 0.670 nan 8.150 nan 0.000 0.404 95 A N 0.259 123.021 122.820 -0.095 0.000 2.515 95 A HA 0.795 5.115 4.320 0.000 0.000 0.296 95 A C -1.410 176.113 177.584 -0.100 0.000 1.094 95 A CA -0.530 51.443 52.037 -0.107 0.000 0.718 95 A CB 1.537 20.478 19.000 -0.099 0.000 1.307 95 A HN 1.472 nan 8.150 nan 0.000 0.408 96 V N 2.256 122.098 119.914 -0.120 0.000 2.448 96 V HA 0.323 4.443 4.120 0.000 0.000 0.295 96 V C -0.022 175.998 176.094 -0.123 0.000 1.025 96 V CA -0.323 61.911 62.300 -0.110 0.000 0.859 96 V CB 1.394 33.149 31.823 -0.113 0.000 0.988 96 V HN 0.756 nan 8.190 nan 0.000 0.431 97 I N 4.776 125.289 120.570 -0.095 0.000 2.752 97 I HA 0.178 4.348 4.170 0.000 0.000 0.287 97 I C -0.040 176.014 176.117 -0.105 0.000 1.188 97 I CA 0.584 61.829 61.300 -0.093 0.000 1.427 97 I CB 0.889 38.849 38.000 -0.066 0.000 1.365 97 I HN 0.286 nan 8.210 nan 0.000 0.585 98 V N 4.938 124.781 119.914 -0.118 0.000 3.078 98 V HA 0.272 4.392 4.120 0.000 0.000 0.311 98 V C -0.600 175.440 176.094 -0.090 0.000 1.138 98 V CA -0.619 61.608 62.300 -0.122 0.000 1.007 98 V CB 2.455 34.158 31.823 -0.200 0.000 1.045 98 V HN 0.933 nan 8.190 nan 0.000 0.432 99 D N 0.540 120.899 120.400 -0.068 0.000 2.539 99 D HA 0.192 4.832 4.640 0.000 0.000 0.280 99 D C 0.945 177.218 176.300 -0.045 0.000 1.208 99 D CA -0.273 53.698 54.000 -0.048 0.000 1.088 99 D CB 0.438 41.219 40.800 -0.032 0.000 1.149 99 D HN 0.537 nan 8.370 nan 0.000 0.596 100 E N -1.266 118.916 120.200 -0.029 0.000 2.267 100 E HA -0.171 4.179 4.350 0.000 0.000 0.197 100 E C 0.537 177.128 176.600 -0.016 0.000 0.998 100 E CA 0.808 57.195 56.400 -0.022 0.000 0.830 100 E CB 0.002 29.695 29.700 -0.010 0.000 0.751 100 E HN 0.315 nan 8.360 nan 0.000 0.491 101 N N 0.222 118.916 118.700 -0.010 0.000 2.205 101 N HA 0.003 4.743 4.740 0.000 0.000 0.201 101 N C -0.580 174.942 175.510 0.019 0.000 1.128 101 N CA 0.327 53.380 53.050 0.006 0.000 0.867 101 N CB 0.833 39.325 38.487 0.008 0.000 0.996 101 N HN 0.166 nan 8.380 nan 0.000 0.503 102 E N 0.021 120.219 120.200 -0.004 0.000 3.547 102 E HA -0.120 4.230 4.350 0.000 0.000 0.309 102 E C -1.134 175.465 176.600 -0.002 0.000 0.855 102 E CA 0.503 56.902 56.400 -0.002 0.000 1.122 102 E CB -1.288 28.490 29.700 0.130 0.000 1.569 102 E HN 0.327 nan 8.360 nan 0.000 0.429 103 D N 1.805 122.198 120.400 -0.011 0.000 2.210 103 D HA 0.205 4.845 4.640 0.000 0.000 0.249 103 D C -2.087 174.193 176.300 -0.034 0.000 1.078 103 D CA -1.559 52.436 54.000 -0.008 0.000 0.875 103 D CB 1.032 41.831 40.800 -0.001 0.000 1.175 103 D HN -0.088 nan 8.370 nan 0.000 0.440 104 P HA -0.035 nan 4.420 nan 0.000 0.262 104 P C 0.583 177.860 177.300 -0.038 0.000 1.182 104 P CA 0.021 63.092 63.100 -0.047 0.000 0.761 104 P CB 1.185 32.863 31.700 -0.037 0.000 0.795 105 R N 2.785 123.259 120.500 -0.044 0.000 2.148 105 R HA 0.011 4.351 4.340 0.000 0.000 0.223 105 R C 1.257 177.541 176.300 -0.028 0.000 1.088 105 R CA 1.013 57.092 56.100 -0.034 0.000 0.985 105 R CB -0.350 29.927 30.300 -0.038 0.000 0.880 105 R HN 0.631 nan 8.270 nan 0.000 0.451 106 G N -1.394 107.388 108.800 -0.030 0.000 2.563 106 G HA2 0.091 4.051 3.960 0.000 0.000 0.283 106 G HA3 0.091 4.051 3.960 0.000 0.000 0.283 106 G C 0.127 175.016 174.900 -0.019 0.000 1.309 106 G CA -0.337 44.749 45.100 -0.024 0.000 1.022 106 G HN 0.109 nan 8.290 nan 0.000 0.501 107 T N -0.458 114.087 114.554 -0.015 0.000 2.990 107 T HA 0.243 4.593 4.350 0.000 0.000 0.249 107 T C 0.335 175.030 174.700 -0.009 0.000 1.039 107 T CA 0.566 62.660 62.100 -0.010 0.000 1.036 107 T CB -0.038 68.825 68.868 -0.008 0.000 0.994 107 T HN 0.551 nan 8.240 nan 0.000 0.489 108 E N 0.590 120.783 120.200 -0.011 0.000 2.331 108 E HA 0.487 4.837 4.350 0.000 0.000 0.275 108 E C -1.311 175.282 176.600 -0.013 0.000 0.895 108 E CA -0.594 55.801 56.400 -0.009 0.000 0.753 108 E CB 2.443 32.139 29.700 -0.006 0.000 1.216 108 E HN 0.118 nan 8.360 nan 0.000 0.434 109 L N 1.504 122.721 121.223 -0.011 0.000 2.387 109 L HA 0.551 4.891 4.340 0.000 0.000 0.266 109 L C -0.135 176.729 176.870 -0.010 0.000 1.059 109 L CA -0.875 53.956 54.840 -0.015 0.000 0.801 109 L CB 0.997 43.047 42.059 -0.015 0.000 1.223 109 L HN 0.354 nan 8.230 nan 0.000 0.456 110 K N 0.580 120.973 120.400 -0.013 0.000 2.324 110 K HA 0.661 4.981 4.320 0.000 0.000 0.253 110 K C -0.118 176.482 176.600 -0.000 0.000 0.932 110 K CA -0.446 55.838 56.287 -0.005 0.000 0.799 110 K CB 2.097 34.593 32.500 -0.008 0.000 1.154 110 K HN 0.823 nan 8.250 nan 0.000 0.425 111 G N 2.986 111.794 108.800 0.013 0.000 2.782 111 G HA2 -0.182 3.778 3.960 0.000 0.000 0.228 111 G HA3 -0.182 3.778 3.960 0.000 0.000 0.228 111 G C -2.777 172.149 174.900 0.043 0.000 1.372 111 G CA -1.043 44.075 45.100 0.031 0.000 0.862 111 G HN 0.444 nan 8.290 nan 0.000 0.547 112 P HA 0.662 nan 4.420 nan 0.000 0.276 112 P C -0.133 177.221 177.300 0.090 0.000 1.252 112 P CA -0.355 62.817 63.100 0.120 0.000 0.802 112 P CB 1.115 32.934 31.700 0.200 0.000 1.035 113 I N -0.255 120.373 120.570 0.096 0.000 2.785 113 I HA 0.457 4.627 4.170 0.000 0.000 0.302 113 I C 0.079 176.270 176.117 0.122 0.000 1.069 113 I CA -1.412 59.900 61.300 0.020 0.000 1.045 113 I CB 2.265 40.271 38.000 0.010 0.000 1.236 113 I HN 0.328 nan 8.210 nan 0.000 0.429 114 A N 3.724 126.589 122.820 0.074 0.000 2.366 114 A HA 0.346 4.666 4.320 0.000 0.000 0.272 114 A C 1.230 178.886 177.584 0.120 0.000 1.135 114 A CA -0.497 51.666 52.037 0.210 0.000 0.804 114 A CB 0.353 19.482 19.000 0.216 0.000 1.064 114 A HN 0.942 nan 8.150 nan 0.000 0.499 115 R N 1.851 122.419 120.500 0.115 0.000 2.133 115 R HA -0.245 4.095 4.340 0.000 0.000 0.247 115 R C 0.882 177.218 176.300 0.060 0.000 1.151 115 R CA 2.160 58.303 56.100 0.073 0.000 0.971 115 R CB -0.472 29.863 30.300 0.059 0.000 0.866 115 R HN 0.685 nan 8.270 nan 0.000 0.447 116 E N 0.904 121.145 120.200 0.068 0.000 2.118 116 E HA -0.136 4.214 4.350 0.000 0.000 0.195 116 E C 2.048 178.676 176.600 0.047 0.000 0.992 116 E CA 1.728 58.158 56.400 0.049 0.000 0.804 116 E CB -0.097 29.638 29.700 0.059 0.000 0.741 116 E HN 0.240 nan 8.360 nan 0.000 0.458 117 V N 0.637 120.596 119.914 0.075 0.000 2.453 117 V HA -0.202 3.918 4.120 0.000 0.000 0.247 117 V C 2.189 178.361 176.094 0.131 0.000 1.048 117 V CA 1.507 63.884 62.300 0.129 0.000 1.049 117 V CB -0.873 31.022 31.823 0.119 0.000 0.672 117 V HN 0.333 nan 8.190 nan 0.000 0.457 118 A N -0.332 122.538 122.820 0.083 0.000 1.865 118 A HA -0.330 3.990 4.320 0.000 0.000 0.217 118 A C 2.291 179.894 177.584 0.033 0.000 1.191 118 A CA 2.274 54.351 52.037 0.067 0.000 0.623 118 A CB -0.654 18.376 19.000 0.050 0.000 0.826 118 A HN 0.565 nan 8.150 nan 0.000 0.444 119 Q N -0.563 119.241 119.800 0.007 0.000 2.045 119 Q HA -0.280 4.060 4.340 0.000 0.000 0.206 119 Q C 2.399 178.345 176.000 -0.090 0.000 0.991 119 Q CA 2.226 58.012 55.803 -0.029 0.000 0.851 119 Q CB -0.202 28.519 28.738 -0.028 0.000 0.911 119 Q HN 0.698 nan 8.270 nan 0.000 0.418 120 R N -0.987 119.418 120.500 -0.160 0.000 2.075 120 R HA -0.077 4.263 4.340 0.000 0.000 0.232 120 R C -0.039 175.896 176.300 -0.608 0.000 1.126 120 R CA 1.084 56.930 56.100 -0.422 0.000 0.963 120 R CB 0.055 30.005 30.300 -0.584 0.000 0.858 120 R HN 0.132 nan 8.270 nan 0.000 0.435 121 F N -0.055 119.890 119.950 -0.009 0.000 2.366 121 F HA 0.367 4.894 4.527 -0.000 0.000 0.357 121 F C 1.176 176.969 175.800 -0.011 0.000 1.107 121 F CA -0.641 57.350 58.000 -0.014 0.000 1.208 121 F CB 1.524 40.510 39.000 -0.022 0.000 1.464 121 F HN 0.081 nan 8.300 nan 0.000 0.501 122 G N 0.786 109.638 108.800 0.086 0.000 2.440 122 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 122 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 122 G C 1.781 176.720 174.900 0.065 0.000 1.154 122 G CA 1.263 46.398 45.100 0.058 0.000 0.767 122 G HN 0.567 nan 8.290 nan 0.000 0.552 123 S N 0.004 115.748 115.700 0.073 0.000 2.423 123 S HA -0.028 4.442 4.470 0.000 0.000 0.231 123 S C 2.216 176.844 174.600 0.048 0.000 1.014 123 S CA 1.230 59.461 58.200 0.051 0.000 0.965 123 S CB -0.191 63.036 63.200 0.045 0.000 0.785 123 S HN 0.117 nan 8.310 nan 0.000 0.495 124 V N 2.377 122.336 119.914 0.076 0.000 2.283 124 V HA -0.028 4.092 4.120 0.000 0.000 0.243 124 V C 3.138 179.258 176.094 0.044 0.000 1.039 124 V CA 1.469 63.795 62.300 0.044 0.000 1.016 124 V CB -1.497 30.355 31.823 0.047 0.000 0.650 124 V HN 0.632 nan 8.190 nan 0.000 0.449 125 A N 0.949 123.810 122.820 0.069 0.000 1.869 125 A HA -0.220 4.100 4.320 0.000 0.000 0.218 125 A C 1.941 179.545 177.584 0.034 0.000 1.203 125 A CA 2.188 54.256 52.037 0.052 0.000 0.638 125 A CB -1.080 17.953 19.000 0.055 0.000 0.831 125 A HN 0.740 nan 8.150 nan 0.000 0.450 126 S N -1.106 114.613 115.700 0.032 0.000 3.988 126 S HA 0.513 4.983 4.470 0.000 0.000 0.180 126 S C 0.401 175.011 174.600 0.017 0.000 1.242 126 S CA 0.428 58.641 58.200 0.022 0.000 0.947 126 S CB -0.113 63.099 63.200 0.020 0.000 1.519 126 S HN 1.523 nan 8.310 nan 0.000 0.439 127 A N 0.173 123.002 122.820 0.015 0.000 2.584 127 A HA 0.623 4.943 4.320 0.000 0.000 0.164 127 A C 0.617 178.206 177.584 0.008 0.000 1.688 127 A CA 0.123 52.166 52.037 0.008 0.000 1.136 127 A CB -0.591 18.411 19.000 0.004 0.000 1.290 127 A HN 1.149 nan 8.150 nan 0.000 0.420 128 A N 0.350 123.178 122.820 0.013 0.000 2.363 128 A HA 0.560 4.880 4.320 0.000 0.000 0.270 128 A C 1.129 178.723 177.584 0.017 0.000 1.121 128 A CA 0.761 52.807 52.037 0.014 0.000 0.800 128 A CB 0.192 19.205 19.000 0.021 0.000 1.052 128 A HN 0.277 nan 8.150 nan 0.000 0.493 129 T N 1.915 116.479 114.554 0.016 0.000 2.851 129 T HA 0.083 4.433 4.350 0.000 0.000 0.262 129 T C 0.549 175.263 174.700 0.023 0.000 1.043 129 T CA 1.401 63.511 62.100 0.017 0.000 1.140 129 T CB -0.256 68.621 68.868 0.015 0.000 0.872 129 T HN 0.647 nan 8.240 nan 0.000 0.446 130 M N 0.714 120.332 119.600 0.031 0.000 2.326 130 M HA 0.507 4.987 4.480 0.000 0.000 0.306 130 M C -1.394 174.938 176.300 0.055 0.000 1.054 130 M CA -0.370 54.955 55.300 0.040 0.000 0.922 130 M CB 3.047 35.674 32.600 0.045 0.000 1.632 130 M HN -0.061 nan 8.290 nan 0.000 0.436 131 I N 3.342 123.945 120.570 0.055 0.000 2.410 131 I HA 0.565 4.735 4.170 0.000 0.000 0.286 131 I C -0.675 175.488 176.117 0.077 0.000 1.009 131 I CA -0.790 60.552 61.300 0.070 0.000 1.111 131 I CB 1.578 39.610 38.000 0.053 0.000 1.262 131 I HN 0.429 nan 8.210 nan 0.000 0.443 132 V N 0.000 119.984 119.914 0.117 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.355 62.300 0.091 0.000 1.235 132 V CB 0.000 31.868 31.823 0.075 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556