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 1vqm_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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 E N 1.486 121.658 120.200 -0.048 0.000 2.414 2 E HA 0.397 4.747 4.350 0.000 0.000 0.263 2 E C -0.168 176.406 176.600 -0.044 0.000 1.000 2 E CA -0.033 56.335 56.400 -0.054 0.000 0.914 2 E CB 1.038 30.684 29.700 -0.089 0.000 0.948 2 E HN 0.618 nan 8.360 nan 0.000 0.444 3 A N 5.096 127.900 122.820 -0.026 0.000 2.587 3 A HA -0.102 4.218 4.320 0.000 0.000 0.233 3 A C 1.088 178.659 177.584 -0.021 0.000 1.049 3 A CA 0.087 52.116 52.037 -0.015 0.000 0.754 3 A CB 0.284 19.279 19.000 -0.009 0.000 0.977 3 A HN 0.925 nan 8.150 nan 0.000 0.509 4 L N 2.154 123.373 121.223 -0.006 0.000 2.072 4 L HA 0.111 4.451 4.340 0.000 0.000 0.205 4 L C 1.873 178.745 176.870 0.004 0.000 1.079 4 L CA 1.829 56.668 54.840 -0.002 0.000 0.752 4 L CB -0.263 41.808 42.059 0.021 0.000 0.906 4 L HN 1.277 nan 8.230 nan 0.000 0.436 5 G N -0.859 107.946 108.800 0.008 0.000 2.148 5 G HA2 -0.068 3.892 3.960 0.000 0.000 0.203 5 G HA3 -0.068 3.892 3.960 0.000 0.000 0.203 5 G C 0.050 174.961 174.900 0.019 0.000 0.993 5 G CA 0.043 45.150 45.100 0.010 0.000 0.661 5 G HN 0.796 nan 8.290 nan 0.000 0.518 6 A N -0.662 122.173 122.820 0.024 0.000 2.605 6 A HA 0.624 4.944 4.320 0.000 0.000 0.294 6 A C -1.412 176.191 177.584 0.032 0.000 1.062 6 A CA -0.384 51.671 52.037 0.029 0.000 0.682 6 A CB 1.094 20.118 19.000 0.040 0.000 1.278 6 A HN 0.108 nan 8.150 nan 0.000 0.410 7 D N 1.005 121.423 120.400 0.030 0.000 2.264 7 D HA 0.476 5.116 4.640 0.000 0.000 0.250 7 D C -0.558 175.764 176.300 0.037 0.000 1.113 7 D CA 0.402 54.420 54.000 0.031 0.000 0.871 7 D CB 1.765 42.580 40.800 0.025 0.000 1.167 7 D HN 0.247 nan 8.370 nan 0.000 0.447 8 V N 2.249 122.186 119.914 0.039 0.000 2.628 8 V HA 0.302 4.422 4.120 0.000 0.000 0.306 8 V C 0.437 176.552 176.094 0.036 0.000 1.045 8 V CA -0.637 61.688 62.300 0.042 0.000 0.905 8 V CB 2.125 33.975 31.823 0.046 0.000 0.997 8 V HN 0.463 nan 8.190 nan 0.000 0.436 9 T N 3.907 118.482 114.554 0.034 0.000 2.853 9 T HA 0.291 4.641 4.350 0.000 0.000 0.317 9 T C -0.132 174.581 174.700 0.020 0.000 1.059 9 T CA -0.339 61.777 62.100 0.027 0.000 0.954 9 T CB 0.579 69.462 68.868 0.025 0.000 0.994 9 T HN 0.685 nan 8.240 nan 0.000 0.479 10 Q N 1.539 121.344 119.800 0.009 0.000 2.320 10 Q HA 0.254 4.594 4.340 0.000 0.000 0.311 10 Q C 1.365 177.359 176.000 -0.010 0.000 1.083 10 Q CA 0.400 56.197 55.803 -0.011 0.000 1.001 10 Q CB 0.273 28.984 28.738 -0.045 0.000 1.074 10 Q HN 0.821 nan 8.270 nan 0.000 0.379 11 G N 2.754 111.549 108.800 -0.008 0.000 3.126 11 G HA2 0.288 4.248 3.960 0.000 0.000 0.224 11 G HA3 0.288 4.248 3.960 0.000 0.000 0.224 11 G C -0.145 174.745 174.900 -0.016 0.000 1.142 11 G CA -0.111 44.987 45.100 -0.003 0.000 0.759 11 G HN 0.405 nan 8.290 nan 0.000 0.550 12 L N -0.068 121.135 121.223 -0.034 0.000 2.323 12 L HA 0.673 5.013 4.340 0.000 0.000 0.265 12 L C -0.519 176.311 176.870 -0.065 0.000 1.012 12 L CA -0.999 53.814 54.840 -0.044 0.000 0.820 12 L CB 2.285 44.316 42.059 -0.046 0.000 1.334 12 L HN 0.018 nan 8.230 nan 0.000 0.427 13 E N 0.051 120.217 120.200 -0.057 0.000 2.423 13 E HA 0.342 4.692 4.350 0.000 0.000 0.269 13 E C -1.377 175.190 176.600 -0.054 0.000 0.948 13 E CA -1.177 55.183 56.400 -0.066 0.000 0.802 13 E CB 2.340 32.014 29.700 -0.042 0.000 1.339 13 E HN 0.333 nan 8.360 nan 0.000 0.445 14 K N 0.165 120.536 120.400 -0.049 0.000 2.451 14 K HA 0.112 4.432 4.320 0.000 0.000 0.280 14 K C 0.648 177.236 176.600 -0.020 0.000 1.020 14 K CA 1.362 57.631 56.287 -0.030 0.000 1.008 14 K CB -0.007 32.484 32.500 -0.014 0.000 0.917 14 K HN 0.755 nan 8.250 nan 0.000 0.478 15 G N 2.104 110.894 108.800 -0.018 0.000 2.234 15 G HA2 -0.250 3.710 3.960 0.000 0.000 0.235 15 G HA3 -0.250 3.710 3.960 0.000 0.000 0.235 15 G C 0.011 174.901 174.900 -0.016 0.000 0.997 15 G CA 0.170 45.262 45.100 -0.014 0.000 0.623 15 G HN 0.643 nan 8.290 nan 0.000 0.514 16 S N 0.563 116.250 115.700 -0.021 0.000 2.568 16 S HA 0.506 4.976 4.470 0.000 0.000 0.282 16 S C 0.461 175.049 174.600 -0.021 0.000 1.338 16 S CA 0.123 58.311 58.200 -0.021 0.000 1.045 16 S CB 0.745 63.929 63.200 -0.026 0.000 0.873 16 S HN 0.449 nan 8.310 nan 0.000 0.516 17 L N 4.455 125.667 121.223 -0.018 0.000 2.280 17 L HA 0.607 4.947 4.340 0.000 0.000 0.287 17 L C 0.027 176.885 176.870 -0.020 0.000 1.023 17 L CA -0.424 54.405 54.840 -0.018 0.000 0.819 17 L CB 0.539 42.590 42.059 -0.014 0.000 1.212 17 L HN 0.608 nan 8.230 nan 0.000 0.420 18 I N -1.324 119.231 120.570 -0.026 0.000 3.108 18 I HA 0.578 4.748 4.170 0.000 0.000 0.312 18 I C -0.115 175.984 176.117 -0.031 0.000 1.095 18 I CA -0.719 60.564 61.300 -0.029 0.000 1.000 18 I CB 2.223 40.199 38.000 -0.039 0.000 1.229 18 I HN 0.223 nan 8.210 nan 0.000 0.454 19 T N 2.093 116.627 114.554 -0.033 0.000 2.869 19 T HA 0.118 4.468 4.350 0.000 0.000 0.295 19 T C -0.375 174.299 174.700 -0.043 0.000 0.987 19 T CA -0.073 62.007 62.100 -0.033 0.000 1.109 19 T CB 0.407 69.258 68.868 -0.028 0.000 0.932 19 T HN 0.649 nan 8.240 nan 0.000 0.518 20 C N 4.991 124.268 119.300 -0.039 0.000 2.192 20 C HA 0.625 5.085 4.460 0.000 0.000 0.337 20 C C 1.275 176.239 174.990 -0.044 0.000 1.103 20 C CA -1.048 57.943 59.018 -0.046 0.000 1.581 20 C CB -2.119 25.598 27.740 -0.040 0.000 2.070 20 C HN 0.941 nan 8.230 nan 0.000 0.485 21 A N 5.226 128.014 122.820 -0.054 0.000 3.029 21 A HA 0.421 4.741 4.320 0.000 0.000 0.251 21 A C 0.239 177.797 177.584 -0.044 0.000 1.749 21 A CA 0.250 52.258 52.037 -0.049 0.000 1.386 21 A CB -0.678 18.285 19.000 -0.062 0.000 1.043 21 A HN 1.010 nan 8.150 nan 0.000 0.638 22 D N -1.671 118.707 120.400 -0.037 0.000 2.946 22 D HA 0.186 4.826 4.640 0.000 0.000 0.337 22 D C -0.432 175.853 176.300 -0.025 0.000 1.332 22 D CA -0.392 53.589 54.000 -0.032 0.000 0.935 22 D CB 0.081 40.858 40.800 -0.039 0.000 1.440 22 D HN 0.004 nan 8.370 nan 0.000 0.540 23 N N -1.092 117.594 118.700 -0.022 0.000 2.535 23 N HA 0.099 4.839 4.740 0.000 0.000 0.294 23 N C 0.365 175.864 175.510 -0.019 0.000 1.408 23 N CA -0.095 52.944 53.050 -0.018 0.000 0.927 23 N CB 0.044 38.522 38.487 -0.014 0.000 1.276 23 N HN 0.491 nan 8.380 nan 0.000 0.505 24 T N -4.505 110.036 114.554 -0.023 0.000 3.043 24 T HA 0.266 4.616 4.350 0.000 0.000 0.263 24 T C 1.455 176.144 174.700 -0.019 0.000 1.094 24 T CA 0.969 63.056 62.100 -0.022 0.000 1.127 24 T CB -0.065 68.786 68.868 -0.028 0.000 0.905 24 T HN 0.429 nan 8.240 nan 0.000 0.490 25 G N 0.949 109.738 108.800 -0.018 0.000 2.211 25 G HA2 0.086 4.046 3.960 0.000 0.000 0.201 25 G HA3 0.086 4.046 3.960 0.000 0.000 0.201 25 G C 0.191 175.081 174.900 -0.017 0.000 0.997 25 G CA -0.247 44.844 45.100 -0.015 0.000 0.652 25 G HN 1.070 nan 8.290 nan 0.000 0.500 26 A N 0.295 123.103 122.820 -0.020 0.000 2.289 26 A HA 0.811 5.131 4.320 0.000 0.000 0.298 26 A C 1.098 178.669 177.584 -0.022 0.000 1.208 26 A CA 0.237 52.261 52.037 -0.021 0.000 0.845 26 A CB 0.524 19.508 19.000 -0.026 0.000 1.125 26 A HN 0.352 nan 8.150 nan 0.000 0.517 27 R N 0.874 121.363 120.500 -0.019 0.000 2.123 27 R HA 0.138 4.478 4.340 0.000 0.000 0.209 27 R C 0.351 176.639 176.300 -0.020 0.000 1.078 27 R CA 0.635 56.724 56.100 -0.018 0.000 1.028 27 R CB 0.398 30.690 30.300 -0.014 0.000 0.939 27 R HN 0.840 nan 8.270 nan 0.000 0.463 28 E N 0.995 121.184 120.200 -0.019 0.000 2.234 28 E HA 0.360 4.710 4.350 0.000 0.000 0.266 28 E C -1.372 175.215 176.600 -0.023 0.000 0.877 28 E CA -0.404 55.984 56.400 -0.020 0.000 0.758 28 E CB 1.437 31.128 29.700 -0.016 0.000 1.170 28 E HN -0.010 nan 8.360 nan 0.000 0.415 29 L N 3.636 124.843 121.223 -0.027 0.000 2.346 29 L HA 0.536 4.876 4.340 0.000 0.000 0.274 29 L C -0.225 176.629 176.870 -0.026 0.000 1.007 29 L CA -0.940 53.882 54.840 -0.029 0.000 0.818 29 L CB 1.827 43.864 42.059 -0.038 0.000 1.284 29 L HN 0.412 nan 8.230 nan 0.000 0.424 30 K N 2.248 122.634 120.400 -0.023 0.000 2.274 30 K HA 0.481 4.801 4.320 0.000 0.000 0.262 30 K C -1.067 175.519 176.600 -0.022 0.000 0.961 30 K CA -0.609 55.665 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 0.377 nan 8.250 nan 0.000 0.436 31 V N 6.811 126.710 119.914 -0.025 0.000 2.521 31 V HA 0.045 4.165 4.120 0.000 0.000 0.286 31 V C 1.244 177.327 176.094 -0.019 0.000 1.034 31 V CA 0.306 62.590 62.300 -0.027 0.000 1.045 31 V CB 0.746 32.547 31.823 -0.036 0.000 0.974 31 V HN 0.836 nan 8.190 nan 0.000 0.480 32 I N 2.139 122.701 120.570 -0.013 0.000 3.194 32 I HA 0.153 4.323 4.170 0.000 0.000 0.271 32 I C 0.722 176.842 176.117 0.004 0.000 1.150 32 I CA 0.634 61.932 61.300 -0.003 0.000 1.440 32 I CB 0.680 38.680 38.000 0.001 0.000 1.276 32 I HN 0.618 nan 8.210 nan 0.000 0.457 33 S N -0.327 115.379 115.700 0.009 0.000 2.596 33 S HA 0.524 4.994 4.470 0.000 0.000 0.270 33 S C -0.849 173.768 174.600 0.029 0.000 1.155 33 S CA -0.527 57.688 58.200 0.026 0.000 0.827 33 S CB 3.041 66.269 63.200 0.045 0.000 1.130 33 S HN -0.171 nan 8.310 nan 0.000 0.467 34 V N 2.266 122.206 119.914 0.045 0.000 2.409 34 V HA 0.345 4.465 4.120 0.000 0.000 0.291 34 V C -0.199 175.980 176.094 0.141 0.000 1.020 34 V CA -0.657 61.678 62.300 0.058 0.000 0.848 34 V CB 0.978 32.773 31.823 -0.046 0.000 0.990 34 V HN 0.957 nan 8.190 nan 0.000 0.430 35 H N 3.715 122.822 119.070 0.062 0.000 3.034 35 H HA 0.345 4.901 4.556 0.000 0.000 0.324 35 H C 1.361 176.752 175.328 0.105 0.000 1.015 35 H CA 1.819 57.912 56.048 0.074 0.000 1.429 35 H CB 0.663 30.463 29.762 0.064 0.000 1.429 35 H HN 1.031 nan 8.280 nan 0.000 0.585 36 G N 3.149 111.714 108.800 -0.392 0.000 2.196 36 G HA2 -0.347 3.613 3.960 0.000 0.000 0.268 36 G HA3 -0.347 3.613 3.960 0.000 0.000 0.268 36 G C 0.012 174.904 174.900 -0.014 0.000 0.975 36 G CA 0.658 45.630 45.100 -0.213 0.000 0.648 36 G HN 0.763 nan 8.290 nan 0.000 0.538 37 Y N 1.217 121.477 120.300 -0.067 0.000 2.310 37 Y HA 0.607 5.157 4.550 0.000 0.000 0.326 37 Y C 0.216 176.097 175.900 -0.031 0.000 1.151 37 Y CA -0.320 57.763 58.100 -0.029 0.000 1.195 37 Y CB 1.811 40.268 38.460 -0.005 0.000 1.210 37 Y HN 0.301 nan 8.280 nan 0.000 0.483 38 S N 4.329 119.533 115.700 -0.826 0.000 2.736 38 S HA 0.616 5.086 4.470 0.000 0.000 0.285 38 S C -0.096 173.982 174.600 -0.870 0.000 1.163 38 S CA -0.106 57.746 58.200 -0.580 0.000 1.025 38 S CB 0.318 63.343 63.200 -0.292 0.000 1.030 38 S HN 1.142 nan 8.310 nan 0.000 0.486 39 G N 1.960 110.431 108.800 -0.549 0.000 3.137 39 G HA2 0.617 4.577 3.960 0.000 0.000 0.163 39 G HA3 0.617 4.577 3.960 0.000 0.000 0.163 39 G C -0.002 174.830 174.900 -0.113 0.000 1.602 39 G CA 0.095 45.038 45.100 -0.262 0.000 1.067 39 G HN 0.843 nan 8.290 nan 0.000 0.568 40 T N -1.565 112.980 114.554 -0.014 0.000 2.792 40 T HA 0.406 4.756 4.350 0.000 0.000 0.303 40 T C -1.003 173.704 174.700 0.011 0.000 1.310 40 T CA -0.658 61.435 62.100 -0.011 0.000 1.007 40 T CB 1.451 70.316 68.868 -0.005 0.000 1.335 40 T HN 0.486 nan 8.240 nan 0.000 0.504 41 K N 2.109 122.512 120.400 0.005 0.000 2.491 41 K HA -0.025 4.295 4.320 0.000 0.000 0.279 41 K C 0.361 176.972 176.600 0.017 0.000 1.026 41 K CA 0.764 57.057 56.287 0.010 0.000 1.070 41 K CB -0.043 32.460 32.500 0.005 0.000 0.887 41 K HN 0.659 nan 8.250 nan 0.000 0.481 42 N N 0.967 119.679 118.700 0.020 0.000 2.961 42 N HA -0.232 4.508 4.740 0.000 0.000 0.223 42 N C -0.288 175.241 175.510 0.032 0.000 0.866 42 N CA 1.161 54.225 53.050 0.023 0.000 1.030 42 N CB -0.904 37.594 38.487 0.017 0.000 1.037 42 N HN 0.722 nan 8.380 nan 0.000 0.608 43 R N 1.914 122.441 120.500 0.045 0.000 2.347 43 R HA 0.281 4.622 4.340 0.000 0.000 0.304 43 R C 0.244 176.590 176.300 0.076 0.000 1.072 43 R CA -0.224 55.915 56.100 0.064 0.000 0.980 43 R CB 0.347 30.701 30.300 0.090 0.000 0.986 43 R HN 0.119 nan 8.270 nan 0.000 0.448 44 L N 7.373 128.628 121.223 0.053 0.000 2.360 44 L HA 0.290 4.630 4.340 0.000 0.000 0.276 44 L C -1.672 175.218 176.870 0.033 0.000 1.121 44 L CA -2.058 52.804 54.840 0.037 0.000 0.845 44 L CB 0.700 42.766 42.059 0.012 0.000 1.143 44 L HN 0.526 nan 8.230 nan 0.000 0.452 45 P HA 0.037 nan 4.420 nan 0.000 0.263 45 P C -1.052 176.092 177.300 -0.260 0.000 1.195 45 P CA 0.014 63.074 63.100 -0.067 0.000 0.762 45 P CB 0.381 32.101 31.700 0.034 0.000 0.799 46 K N 1.976 122.058 120.400 -0.531 0.000 2.203 46 K HA 0.867 5.187 4.320 0.000 0.000 0.251 46 K C -1.098 175.261 176.600 -0.401 0.000 0.944 46 K CA -1.147 54.923 56.287 -0.362 0.000 0.829 46 K CB 2.211 34.574 32.500 -0.228 0.000 1.125 46 K HN 0.371 nan 8.250 nan 0.000 0.430 47 A N 1.267 123.963 122.820 -0.207 0.000 2.539 47 A HA 0.853 5.173 4.320 0.000 0.000 0.296 47 A C -0.779 176.762 177.584 -0.073 0.000 1.073 47 A CA -0.383 51.571 52.037 -0.138 0.000 0.700 47 A CB 1.974 20.911 19.000 -0.106 0.000 1.296 47 A HN 0.934 nan 8.150 nan 0.000 0.405 48 G N -0.545 108.233 108.800 -0.038 0.000 2.827 48 G HA2 0.540 4.500 3.960 0.000 0.000 0.296 48 G HA3 0.540 4.500 3.960 0.000 0.000 0.296 48 G C -0.826 174.076 174.900 0.003 0.000 1.362 48 G CA -0.939 44.153 45.100 -0.013 0.000 0.809 48 G HN 0.845 nan 8.290 nan 0.000 0.522 49 L N 0.996 122.228 121.223 0.014 0.000 2.678 49 L HA 0.182 4.522 4.340 0.000 0.000 0.285 49 L C 1.714 178.618 176.870 0.055 0.000 1.233 49 L CA 2.079 56.931 54.840 0.020 0.000 0.920 49 L CB 0.264 42.352 42.059 0.047 0.000 1.176 49 L HN 1.471 nan 8.230 nan 0.000 0.495 50 G N 2.337 111.185 108.800 0.080 0.000 2.241 50 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 50 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 50 G C 0.161 175.192 174.900 0.219 0.000 0.998 50 G CA -0.047 45.160 45.100 0.178 0.000 0.621 50 G HN 0.613 nan 8.290 nan 0.000 0.519 51 D N 0.853 121.323 120.400 0.117 0.000 2.341 51 D HA 0.432 5.072 4.640 0.000 0.000 0.245 51 D C 0.461 176.804 176.300 0.072 0.000 1.106 51 D CA 0.132 54.200 54.000 0.114 0.000 0.905 51 D CB 1.356 42.190 40.800 0.057 0.000 1.202 51 D HN 0.409 nan 8.370 nan 0.000 0.426 52 K N 2.030 122.492 120.400 0.103 0.000 2.172 52 K HA 0.495 4.815 4.320 0.000 0.000 0.276 52 K C -0.379 176.238 176.600 0.030 0.000 1.013 52 K CA -0.520 55.763 56.287 -0.007 0.000 0.913 52 K CB 0.576 33.065 32.500 -0.019 0.000 1.055 52 K HN 0.488 nan 8.250 nan 0.000 0.461 53 I N -0.563 119.992 120.570 -0.025 0.000 2.828 53 I HA 0.423 4.593 4.170 0.000 0.000 0.302 53 I C -0.696 175.414 176.117 -0.012 0.000 1.101 53 I CA -0.881 60.419 61.300 -0.001 0.000 1.031 53 I CB 2.353 40.338 38.000 -0.026 0.000 1.231 53 I HN 0.334 nan 8.210 nan 0.000 0.427 54 T N 3.525 118.085 114.554 0.011 0.000 2.882 54 T HA 0.658 5.008 4.350 0.000 0.000 0.287 54 T C -0.170 174.524 174.700 -0.011 0.000 0.992 54 T CA -0.300 61.802 62.100 0.003 0.000 1.076 54 T CB 1.672 70.554 68.868 0.023 0.000 0.961 54 T HN 0.448 nan 8.240 nan 0.000 0.490 55 V N 1.730 121.632 119.914 -0.019 0.000 3.159 55 V HA 0.783 4.903 4.120 0.000 0.000 0.308 55 V C -0.482 175.600 176.094 -0.019 0.000 1.190 55 V CA -1.050 61.237 62.300 -0.023 0.000 1.037 55 V CB 2.531 34.334 31.823 -0.035 0.000 1.060 55 V HN 0.987 nan 8.190 nan 0.000 0.437 56 S N 0.512 116.201 115.700 -0.018 0.000 2.526 56 S HA 0.742 5.212 4.470 0.000 0.000 0.293 56 S C -1.003 173.587 174.600 -0.017 0.000 1.092 56 S CA -0.662 57.529 58.200 -0.015 0.000 0.980 56 S CB 1.791 64.985 63.200 -0.011 0.000 1.048 56 S HN 0.577 nan 8.310 nan 0.000 0.483 57 V N 4.104 124.008 119.914 -0.017 0.000 2.405 57 V HA 0.230 4.350 4.120 0.000 0.000 0.264 57 V C 1.116 177.201 176.094 -0.014 0.000 1.048 57 V CA -0.084 62.206 62.300 -0.018 0.000 0.966 57 V CB 0.209 32.022 31.823 -0.018 0.000 1.015 57 V HN 1.128 nan 8.190 nan 0.000 0.477 58 T N 3.831 118.376 114.554 -0.015 0.000 2.976 58 T HA 0.113 4.463 4.350 0.000 0.000 0.257 58 T C 0.660 175.353 174.700 -0.011 0.000 1.051 58 T CA 0.867 62.960 62.100 -0.012 0.000 1.141 58 T CB 0.112 68.973 68.868 -0.012 0.000 0.881 58 T HN 0.508 nan 8.240 nan 0.000 0.461 59 K N 0.179 120.571 120.400 -0.012 0.000 2.427 59 K HA 0.608 4.928 4.320 0.000 0.000 0.252 59 K C -0.247 176.346 176.600 -0.012 0.000 0.931 59 K CA -0.614 55.666 56.287 -0.011 0.000 0.793 59 K CB 2.515 35.009 32.500 -0.011 0.000 1.211 59 K HN 0.294 nan 8.250 nan 0.000 0.426 60 G N 0.234 109.028 108.800 -0.011 0.000 2.350 60 G HA2 -0.020 3.940 3.960 0.000 0.000 0.276 60 G HA3 -0.020 3.940 3.960 0.000 0.000 0.276 60 G C -0.913 173.981 174.900 -0.010 0.000 1.313 60 G CA -0.693 44.401 45.100 -0.011 0.000 0.903 60 G HN 0.566 nan 8.290 nan 0.000 0.490 61 T N -0.081 114.467 114.554 -0.010 0.000 2.926 61 T HA 0.476 4.826 4.350 0.000 0.000 0.307 61 T C -1.143 173.552 174.700 -0.009 0.000 1.059 61 T CA -0.167 61.927 62.100 -0.009 0.000 1.122 61 T CB 1.555 70.417 68.868 -0.009 0.000 0.972 61 T HN 0.219 nan 8.240 nan 0.000 0.545 62 P HA -0.180 nan 4.420 nan 0.000 0.217 62 P C 1.682 178.977 177.300 -0.007 0.000 1.162 62 P CA 1.199 64.295 63.100 -0.007 0.000 0.901 62 P CB 0.070 31.767 31.700 -0.006 0.000 0.793 63 E N -1.489 118.707 120.200 -0.007 0.000 2.153 63 E HA -0.143 4.207 4.350 0.000 0.000 0.194 63 E C 1.874 178.469 176.600 -0.009 0.000 0.988 63 E CA 1.136 57.531 56.400 -0.008 0.000 0.811 63 E CB -0.499 29.196 29.700 -0.008 0.000 0.746 63 E HN 0.287 nan 8.360 nan 0.000 0.466 64 M N 0.124 119.717 119.600 -0.010 0.000 2.248 64 M HA 0.024 4.504 4.480 0.000 0.000 0.265 64 M C 0.977 177.270 176.300 -0.012 0.000 1.079 64 M CA 0.497 55.789 55.300 -0.013 0.000 1.150 64 M CB -0.545 32.047 32.600 -0.015 0.000 1.366 64 M HN -0.110 nan 8.290 nan 0.000 0.433 65 R N 0.843 121.337 120.500 -0.011 0.000 2.587 65 R HA -0.108 4.232 4.340 0.000 0.000 0.268 65 R C 0.597 176.891 176.300 -0.009 0.000 0.978 65 R CA 0.571 56.665 56.100 -0.010 0.000 1.097 65 R CB 0.203 30.497 30.300 -0.009 0.000 0.917 65 R HN 0.316 nan 8.270 nan 0.000 0.414 66 R N -0.314 120.180 120.500 -0.009 0.000 3.953 66 R HA -0.268 4.072 4.340 0.000 0.000 0.448 66 R C -0.299 175.996 176.300 -0.008 0.000 1.016 66 R CA 1.386 57.481 56.100 -0.008 0.000 1.398 66 R CB -0.986 29.310 30.300 -0.006 0.000 2.021 66 R HN 0.692 nan 8.270 nan 0.000 0.538 67 Q N 0.907 120.701 119.800 -0.010 0.000 2.352 67 Q HA 0.283 4.623 4.340 0.000 0.000 0.260 67 Q C -0.344 175.649 176.000 -0.012 0.000 0.976 67 Q CA 0.078 55.875 55.803 -0.011 0.000 0.881 67 Q CB 1.388 30.119 28.738 -0.013 0.000 1.235 67 Q HN -0.058 nan 8.270 nan 0.000 0.419 68 V N 5.427 125.335 119.914 -0.010 0.000 2.333 68 V HA 0.358 4.478 4.120 0.000 0.000 0.274 68 V C -0.117 175.969 176.094 -0.013 0.000 1.028 68 V CA -0.158 62.136 62.300 -0.010 0.000 0.851 68 V CB 0.365 32.185 31.823 -0.004 0.000 1.000 68 V HN 0.562 nan 8.190 nan 0.000 0.456 69 L N 3.508 124.720 121.223 -0.019 0.000 2.257 69 L HA 0.673 5.013 4.340 0.000 0.000 0.257 69 L C -0.055 176.794 176.870 -0.033 0.000 1.033 69 L CA -0.923 53.901 54.840 -0.026 0.000 0.835 69 L CB 2.143 44.183 42.059 -0.033 0.000 1.398 69 L HN 0.422 nan 8.230 nan 0.000 0.429 70 E N 0.129 120.301 120.200 -0.046 0.000 2.248 70 E HA 0.741 5.091 4.350 0.000 0.000 0.272 70 E C -0.865 175.679 176.600 -0.093 0.000 1.008 70 E CA -0.546 55.816 56.400 -0.064 0.000 0.856 70 E CB 2.121 31.776 29.700 -0.075 0.000 1.120 70 E HN 0.622 nan 8.360 nan 0.000 0.397 71 A N 1.380 124.130 122.820 -0.117 0.000 2.588 71 A HA 0.648 4.968 4.320 0.000 0.000 0.290 71 A C -1.531 175.923 177.584 -0.216 0.000 1.136 71 A CA -0.587 51.358 52.037 -0.152 0.000 0.681 71 A CB 1.554 20.487 19.000 -0.112 0.000 1.282 71 A HN 0.310 nan 8.150 nan 0.000 0.421 72 V N 0.562 120.317 119.914 -0.266 0.000 2.638 72 V HA 0.436 4.556 4.120 0.000 0.000 0.306 72 V C -0.461 175.507 176.094 -0.210 0.000 1.052 72 V CA -0.619 61.474 62.300 -0.346 0.000 0.885 72 V CB 1.807 33.214 31.823 -0.694 0.000 0.999 72 V HN 0.745 nan 8.190 nan 0.000 0.424 73 V N 5.703 125.534 119.914 -0.138 0.000 2.470 73 V HA 0.149 4.269 4.120 0.000 0.000 0.276 73 V C 0.831 176.858 176.094 -0.111 0.000 1.040 73 V CA 0.198 62.434 62.300 -0.107 0.000 1.008 73 V CB 1.136 32.917 31.823 -0.069 0.000 0.990 73 V HN 0.720 nan 8.190 nan 0.000 0.477 74 V N 5.054 124.873 119.914 -0.158 0.000 3.523 74 V HA 0.261 4.381 4.120 0.000 0.000 0.255 74 V C 0.836 176.692 176.094 -0.397 0.000 1.226 74 V CA 0.779 62.959 62.300 -0.200 0.000 1.092 74 V CB 0.006 31.724 31.823 -0.175 0.000 0.817 74 V HN 0.838 nan 8.190 nan 0.000 0.458 75 R N 0.423 120.670 120.500 -0.422 0.000 2.740 75 R HA 0.689 5.029 4.340 0.000 0.000 0.273 75 R C -1.353 174.773 176.300 -0.290 0.000 0.998 75 R CA -0.568 55.101 56.100 -0.718 0.000 0.900 75 R CB 2.320 32.191 30.300 -0.715 0.000 1.223 75 R HN 0.395 nan 8.270 nan 0.000 0.466 76 Q N 0.377 120.115 119.800 -0.104 0.000 2.527 76 Q HA 0.390 4.730 4.340 0.000 0.000 0.280 76 Q C -0.534 175.577 176.000 0.184 0.000 0.977 76 Q CA -1.006 54.827 55.803 0.051 0.000 0.837 76 Q CB 1.882 30.640 28.738 0.034 0.000 1.454 76 Q HN 0.497 nan 8.270 nan 0.000 0.387 77 R N 0.308 120.876 120.500 0.113 0.000 2.119 77 R HA 0.055 4.395 4.340 0.000 0.000 0.222 77 R C 0.169 176.518 176.300 0.082 0.000 1.088 77 R CA 0.564 56.726 56.100 0.104 0.000 0.984 77 R CB 0.007 30.343 30.300 0.062 0.000 0.884 77 R HN 0.418 nan 8.270 nan 0.000 0.447 78 K N 2.222 122.662 120.400 0.067 0.000 2.412 78 K HA 0.084 4.404 4.320 0.000 0.000 0.281 78 K C -2.428 174.211 176.600 0.065 0.000 1.027 78 K CA -1.914 54.403 56.287 0.050 0.000 0.989 78 K CB 0.606 33.128 32.500 0.036 0.000 0.935 78 K HN -0.224 nan 8.250 nan 0.000 0.475 79 P HA 0.065 nan 4.420 nan 0.000 0.270 79 P C -0.700 176.629 177.300 0.048 0.000 1.227 79 P CA -0.006 63.116 63.100 0.037 0.000 0.788 79 P CB 0.343 32.052 31.700 0.015 0.000 0.926 80 I N -2.521 118.078 120.570 0.048 0.000 2.969 80 I HA 0.684 4.854 4.170 0.000 0.000 0.307 80 I C -0.822 175.314 176.117 0.033 0.000 1.149 80 I CA -1.491 59.840 61.300 0.052 0.000 1.008 80 I CB 2.911 40.961 38.000 0.083 0.000 1.232 80 I HN 0.099 nan 8.210 nan 0.000 0.435 81 R N 3.576 124.094 120.500 0.030 0.000 2.387 81 R HA 0.577 4.917 4.340 0.000 0.000 0.314 81 R C -0.913 175.400 176.300 0.021 0.000 0.958 81 R CA -0.665 55.447 56.100 0.020 0.000 0.846 81 R CB 1.533 31.842 30.300 0.016 0.000 1.147 81 R HN 0.773 nan 8.270 nan 0.000 0.447 82 R N 4.079 124.588 120.500 0.015 0.000 2.536 82 R HA 0.240 4.580 4.340 0.000 0.000 0.279 82 R C -1.733 174.573 176.300 0.011 0.000 1.001 82 R CA -1.985 54.124 56.100 0.015 0.000 1.027 82 R CB 1.026 31.334 30.300 0.012 0.000 1.096 82 R HN 0.471 nan 8.270 nan 0.000 0.502 83 P HA -0.260 nan 4.420 nan 0.000 0.218 83 P C 0.459 177.762 177.300 0.005 0.000 1.152 83 P CA 1.524 64.628 63.100 0.008 0.000 0.857 83 P CB 0.093 31.798 31.700 0.007 0.000 0.787 84 D N -2.116 118.286 120.400 0.004 0.000 2.336 84 D HA 0.014 4.654 4.640 0.000 0.000 0.229 84 D C 1.432 177.733 176.300 0.000 0.000 1.061 84 D CA 0.848 54.849 54.000 0.002 0.000 0.875 84 D CB -0.571 40.229 40.800 0.000 0.000 0.904 84 D HN 0.275 nan 8.370 nan 0.000 0.525 85 G N 0.066 108.867 108.800 0.002 0.000 2.299 85 G HA2 -0.277 3.683 3.960 0.000 0.000 0.237 85 G HA3 -0.277 3.683 3.960 0.000 0.000 0.237 85 G C 0.567 175.466 174.900 -0.002 0.000 1.027 85 G CA 0.318 45.419 45.100 0.001 0.000 0.619 85 G HN 0.474 nan 8.290 nan 0.000 0.513 86 T N 3.620 118.171 114.554 -0.005 0.000 2.940 86 T HA 0.483 4.833 4.350 0.000 0.000 0.309 86 T C 0.599 175.293 174.700 -0.011 0.000 1.056 86 T CA 0.060 62.154 62.100 -0.011 0.000 1.137 86 T CB 0.916 69.775 68.868 -0.016 0.000 0.976 86 T HN 0.358 nan 8.240 nan 0.000 0.547 87 R N 1.668 122.158 120.500 -0.017 0.000 2.486 87 R HA 0.646 4.986 4.340 0.000 0.000 0.286 87 R C -0.761 175.515 176.300 -0.040 0.000 0.999 87 R CA -0.641 55.449 56.100 -0.016 0.000 0.993 87 R CB 1.201 31.493 30.300 -0.013 0.000 1.084 87 R HN 0.388 nan 8.270 nan 0.000 0.487 88 V N 2.562 122.450 119.914 -0.043 0.000 2.735 88 V HA 0.545 4.665 4.120 0.000 0.000 0.310 88 V C -0.281 175.741 176.094 -0.120 0.000 1.061 88 V CA -0.871 61.361 62.300 -0.113 0.000 0.913 88 V CB 2.179 33.937 31.823 -0.109 0.000 1.005 88 V HN 0.781 nan 8.190 nan 0.000 0.428 89 K N 2.563 122.811 120.400 -0.254 0.000 2.546 89 K HA 0.724 5.044 4.320 0.000 0.000 0.264 89 K C -1.842 174.545 176.600 -0.355 0.000 0.937 89 K CA -0.743 55.451 56.287 -0.155 0.000 0.833 89 K CB 2.073 34.549 32.500 -0.039 0.000 1.378 89 K HN 0.291 nan 8.250 nan 0.000 0.432 90 F N 0.691 120.643 119.950 0.002 0.000 2.518 90 F HA 0.298 4.825 4.527 -0.000 0.000 0.338 90 F C 1.859 177.658 175.800 -0.000 0.000 1.065 90 F CA -0.904 57.097 58.000 0.001 0.000 1.012 90 F CB 1.113 40.114 39.000 0.001 0.000 1.297 90 F HN 0.774 nan 8.300 nan 0.000 0.489 91 E N 0.368 120.687 120.200 0.198 0.000 2.208 91 E HA -0.122 4.228 4.350 0.000 0.000 0.193 91 E C -0.412 176.244 176.600 0.093 0.000 0.988 91 E CA 1.127 57.590 56.400 0.105 0.000 0.828 91 E CB -0.105 29.645 29.700 0.083 0.000 0.763 91 E HN 0.776 nan 8.360 nan 0.000 0.478 92 D N -1.335 119.135 120.400 0.115 0.000 2.825 92 D HA 0.156 4.796 4.640 0.000 0.000 0.327 92 D C -0.741 175.582 176.300 0.038 0.000 1.277 92 D CA -0.740 53.295 54.000 0.059 0.000 0.950 92 D CB -0.042 40.777 40.800 0.031 0.000 1.438 92 D HN -0.196 nan 8.370 nan 0.000 0.526 93 N N -0.642 118.058 118.700 0.000 0.000 2.372 93 N HA 0.684 5.424 4.740 0.000 0.000 0.291 93 N C -0.995 174.482 175.510 -0.056 0.000 1.024 93 N CA -0.406 52.625 53.050 -0.032 0.000 0.873 93 N CB 1.860 40.334 38.487 -0.022 0.000 1.206 93 N HN 0.665 nan 8.380 nan 0.000 0.486 94 A N 0.618 123.380 122.820 -0.096 0.000 2.594 94 A HA 0.882 5.202 4.320 0.000 0.000 0.295 94 A C -1.434 176.081 177.584 -0.115 0.000 1.071 94 A CA -0.619 51.360 52.037 -0.097 0.000 0.685 94 A CB 1.619 20.557 19.000 -0.102 0.000 1.285 94 A HN 0.683 nan 8.150 nan 0.000 0.405 95 A N 0.112 122.873 122.820 -0.099 0.000 2.527 95 A HA 0.831 5.151 4.320 0.000 0.000 0.293 95 A C -1.371 176.149 177.584 -0.107 0.000 1.117 95 A CA -0.567 51.403 52.037 -0.111 0.000 0.723 95 A CB 1.531 20.471 19.000 -0.101 0.000 1.313 95 A HN 1.543 nan 8.150 nan 0.000 0.411 96 V N 1.794 121.630 119.914 -0.129 0.000 2.444 96 V HA 0.324 4.444 4.120 0.000 0.000 0.294 96 V C -0.140 175.876 176.094 -0.129 0.000 1.022 96 V CA -0.287 61.942 62.300 -0.119 0.000 0.850 96 V CB 1.384 33.132 31.823 -0.125 0.000 0.992 96 V HN 0.747 nan 8.190 nan 0.000 0.426 97 I N 4.654 125.165 120.570 -0.098 0.000 2.710 97 I HA 0.177 4.347 4.170 0.000 0.000 0.286 97 I C -0.031 176.024 176.117 -0.104 0.000 1.181 97 I CA 0.615 61.859 61.300 -0.093 0.000 1.430 97 I CB 0.859 38.820 38.000 -0.065 0.000 1.367 97 I HN 0.298 nan 8.210 nan 0.000 0.577 98 V N 5.286 125.131 119.914 -0.115 0.000 2.962 98 V HA 0.291 4.411 4.120 0.000 0.000 0.313 98 V C -0.617 175.427 176.094 -0.082 0.000 1.099 98 V CA -0.620 61.611 62.300 -0.115 0.000 0.971 98 V CB 2.442 34.150 31.823 -0.191 0.000 1.028 98 V HN 0.924 nan 8.190 nan 0.000 0.430 99 D N 1.149 121.513 120.400 -0.060 0.000 2.539 99 D HA 0.205 4.845 4.640 0.000 0.000 0.280 99 D C 0.845 177.122 176.300 -0.038 0.000 1.208 99 D CA -0.334 53.641 54.000 -0.041 0.000 1.088 99 D CB 0.465 41.248 40.800 -0.027 0.000 1.149 99 D HN 0.468 nan 8.370 nan 0.000 0.596 100 E N -1.185 119.000 120.200 -0.025 0.000 2.331 100 E HA -0.128 4.222 4.350 0.000 0.000 0.199 100 E C 0.495 177.088 176.600 -0.012 0.000 1.008 100 E CA 0.676 57.064 56.400 -0.019 0.000 0.843 100 E CB -0.017 29.678 29.700 -0.009 0.000 0.761 100 E HN 0.331 nan 8.360 nan 0.000 0.507 101 N N 0.300 118.997 118.700 -0.006 0.000 2.205 101 N HA 0.000 4.740 4.740 0.000 0.000 0.201 101 N C -0.522 175.004 175.510 0.026 0.000 1.128 101 N CA 0.229 53.285 53.050 0.010 0.000 0.867 101 N CB 0.798 39.291 38.487 0.010 0.000 0.996 101 N HN 0.145 nan 8.380 nan 0.000 0.503 102 E N 0.202 120.407 120.200 0.008 0.000 3.057 102 E HA -0.123 4.227 4.350 0.000 0.000 0.296 102 E C -1.190 175.419 176.600 0.014 0.000 0.943 102 E CA 0.452 56.862 56.400 0.016 0.000 0.965 102 E CB -1.253 28.544 29.700 0.162 0.000 1.485 102 E HN 0.309 nan 8.360 nan 0.000 0.417 103 D N 1.617 122.015 120.400 -0.004 0.000 2.198 103 D HA 0.196 4.836 4.640 0.000 0.000 0.245 103 D C -2.101 174.181 176.300 -0.029 0.000 1.079 103 D CA -1.631 52.367 54.000 -0.003 0.000 0.854 103 D CB 1.082 41.883 40.800 0.001 0.000 1.148 103 D HN -0.081 nan 8.370 nan 0.000 0.456 104 P HA -0.021 nan 4.420 nan 0.000 0.262 104 P C 0.636 177.914 177.300 -0.036 0.000 1.182 104 P CA -0.017 63.055 63.100 -0.046 0.000 0.761 104 P CB 1.221 32.898 31.700 -0.038 0.000 0.795 105 R N 2.954 123.429 120.500 -0.042 0.000 2.115 105 R HA -0.011 4.329 4.340 0.000 0.000 0.230 105 R C 1.249 177.533 176.300 -0.027 0.000 1.111 105 R CA 1.176 57.257 56.100 -0.032 0.000 0.976 105 R CB -0.426 29.853 30.300 -0.036 0.000 0.870 105 R HN 0.632 nan 8.270 nan 0.000 0.445 106 G N -1.397 107.386 108.800 -0.030 0.000 2.588 106 G HA2 0.120 4.080 3.960 0.000 0.000 0.281 106 G HA3 0.120 4.080 3.960 0.000 0.000 0.281 106 G C 0.146 175.035 174.900 -0.019 0.000 1.236 106 G CA -0.350 44.736 45.100 -0.024 0.000 0.969 106 G HN 0.125 nan 8.290 nan 0.000 0.504 107 T N -0.277 114.268 114.554 -0.015 0.000 3.039 107 T HA 0.200 4.550 4.350 0.000 0.000 0.250 107 T C 0.482 175.176 174.700 -0.010 0.000 1.052 107 T CA 0.756 62.850 62.100 -0.011 0.000 1.125 107 T CB -0.005 68.858 68.868 -0.008 0.000 0.908 107 T HN 0.558 nan 8.240 nan 0.000 0.473 108 E N 0.544 120.737 120.200 -0.012 0.000 2.317 108 E HA 0.523 4.873 4.350 0.000 0.000 0.270 108 E C -1.341 175.251 176.600 -0.015 0.000 0.885 108 E CA -0.577 55.816 56.400 -0.010 0.000 0.760 108 E CB 2.425 32.120 29.700 -0.007 0.000 1.227 108 E HN 0.123 nan 8.360 nan 0.000 0.434 109 L N 1.995 123.210 121.223 -0.013 0.000 2.325 109 L HA 0.467 4.807 4.340 0.000 0.000 0.279 109 L C -0.175 176.687 176.870 -0.014 0.000 1.054 109 L CA -0.774 54.054 54.840 -0.019 0.000 0.804 109 L CB 1.001 43.049 42.059 -0.019 0.000 1.200 109 L HN 0.325 nan 8.230 nan 0.000 0.436 110 K N 2.023 122.411 120.400 -0.019 0.000 2.307 110 K HA 0.664 4.984 4.320 0.000 0.000 0.263 110 K C 0.057 176.651 176.600 -0.010 0.000 0.973 110 K CA -0.399 55.881 56.287 -0.011 0.000 0.846 110 K CB 1.830 34.322 32.500 -0.013 0.000 1.100 110 K HN 0.826 nan 8.250 nan 0.000 0.438 111 G N 3.533 112.336 108.800 0.004 0.000 2.756 111 G HA2 -0.161 3.799 3.960 0.000 0.000 0.678 111 G HA3 -0.161 3.799 3.960 0.000 0.000 0.678 111 G C -2.880 172.035 174.900 0.025 0.000 1.349 111 G CA -1.178 43.932 45.100 0.018 0.000 0.847 111 G HN 0.433 nan 8.290 nan 0.000 0.548 112 P HA 0.639 nan 4.420 nan 0.000 0.274 112 P C -0.128 177.195 177.300 0.038 0.000 1.246 112 P CA -0.262 62.896 63.100 0.097 0.000 0.795 112 P CB 1.036 32.854 31.700 0.197 0.000 1.006 113 I N -0.160 120.441 120.570 0.053 0.000 2.785 113 I HA 0.446 4.616 4.170 0.000 0.000 0.302 113 I C 0.196 176.362 176.117 0.083 0.000 1.069 113 I CA -1.433 59.851 61.300 -0.028 0.000 1.045 113 I CB 2.230 40.223 38.000 -0.011 0.000 1.236 113 I HN 0.327 nan 8.210 nan 0.000 0.429 114 A N 3.860 126.706 122.820 0.042 0.000 2.401 114 A HA 0.283 4.603 4.320 0.000 0.000 0.259 114 A C 1.318 178.974 177.584 0.120 0.000 1.103 114 A CA -0.374 51.785 52.037 0.203 0.000 0.789 114 A CB 0.304 19.422 19.000 0.197 0.000 1.035 114 A HN 0.963 nan 8.150 nan 0.000 0.491 115 R N 1.389 121.959 120.500 0.117 0.000 2.105 115 R HA -0.205 4.135 4.340 0.000 0.000 0.239 115 R C 0.780 177.117 176.300 0.061 0.000 1.135 115 R CA 2.111 58.256 56.100 0.075 0.000 0.967 115 R CB -0.386 29.950 30.300 0.060 0.000 0.861 115 R HN 0.681 nan 8.270 nan 0.000 0.442 116 E N 0.926 121.167 120.200 0.068 0.000 2.160 116 E HA -0.110 4.240 4.350 0.000 0.000 0.195 116 E C 2.011 178.641 176.600 0.050 0.000 0.991 116 E CA 1.546 57.976 56.400 0.050 0.000 0.810 116 E CB -0.057 29.678 29.700 0.059 0.000 0.742 116 E HN 0.234 nan 8.360 nan 0.000 0.466 117 V N 0.625 120.588 119.914 0.082 0.000 2.548 117 V HA -0.180 3.940 4.120 0.000 0.000 0.249 117 V C 2.188 178.369 176.094 0.145 0.000 1.055 117 V CA 1.461 63.846 62.300 0.143 0.000 1.065 117 V CB -0.841 31.061 31.823 0.131 0.000 0.681 117 V HN 0.319 nan 8.190 nan 0.000 0.462 118 A N -0.434 122.438 122.820 0.087 0.000 1.883 118 A HA -0.296 4.024 4.320 0.000 0.000 0.217 118 A C 2.222 179.820 177.584 0.024 0.000 1.186 118 A CA 2.038 54.115 52.037 0.068 0.000 0.624 118 A CB -0.533 18.497 19.000 0.049 0.000 0.822 118 A HN 0.581 nan 8.150 nan 0.000 0.444 119 Q N -0.874 118.923 119.800 -0.006 0.000 2.029 119 Q HA -0.253 4.087 4.340 0.000 0.000 0.209 119 Q C 2.488 178.411 176.000 -0.128 0.000 0.999 119 Q CA 2.057 57.831 55.803 -0.049 0.000 0.857 119 Q CB -0.232 28.479 28.738 -0.045 0.000 0.926 119 Q HN 0.620 nan 8.270 nan 0.000 0.415 120 R N -0.476 119.885 120.500 -0.232 0.000 2.070 120 R HA -0.086 4.254 4.340 0.000 0.000 0.233 120 R C 0.219 176.086 176.300 -0.721 0.000 1.137 120 R CA 0.973 56.727 56.100 -0.576 0.000 0.945 120 R CB 0.015 29.760 30.300 -0.925 0.000 0.845 120 R HN 0.105 nan 8.270 nan 0.000 0.430 121 F N -0.523 119.421 119.950 -0.010 0.000 2.310 121 F HA 0.311 4.838 4.527 -0.000 0.000 0.365 121 F C 1.252 177.045 175.800 -0.012 0.000 1.080 121 F CA -0.727 57.264 58.000 -0.015 0.000 1.187 121 F CB 1.260 40.246 39.000 -0.023 0.000 1.465 121 F HN 0.040 nan 8.300 nan 0.000 0.496 122 G N 0.904 109.750 108.800 0.077 0.000 2.418 122 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 122 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 122 G C 1.770 176.709 174.900 0.064 0.000 1.158 122 G CA 1.127 46.258 45.100 0.053 0.000 0.771 122 G HN 0.576 nan 8.290 nan 0.000 0.545 123 S N 0.307 116.051 115.700 0.074 0.000 2.383 123 S HA -0.105 4.365 4.470 0.000 0.000 0.229 123 S C 2.242 176.873 174.600 0.053 0.000 1.030 123 S CA 1.390 59.622 58.200 0.054 0.000 1.002 123 S CB -0.482 62.749 63.200 0.051 0.000 0.829 123 S HN 0.103 nan 8.310 nan 0.000 0.467 124 V N 2.320 122.286 119.914 0.085 0.000 2.427 124 V HA -0.071 4.049 4.120 0.000 0.000 0.248 124 V C 3.093 179.215 176.094 0.047 0.000 1.051 124 V CA 1.531 63.862 62.300 0.052 0.000 1.048 124 V CB -1.395 30.466 31.823 0.064 0.000 0.666 124 V HN 0.668 nan 8.190 nan 0.000 0.456 125 A N 0.651 123.511 122.820 0.067 0.000 1.877 125 A HA -0.165 4.155 4.320 0.000 0.000 0.216 125 A C 2.215 179.817 177.584 0.031 0.000 1.186 125 A CA 1.803 53.868 52.037 0.048 0.000 0.620 125 A CB -0.769 18.261 19.000 0.050 0.000 0.822 125 A HN 0.694 nan 8.150 nan 0.000 0.443 126 S N -0.970 114.747 115.700 0.029 0.000 3.054 126 S HA 0.453 4.923 4.470 0.000 0.000 0.243 126 S C 0.755 175.364 174.600 0.014 0.000 1.013 126 S CA 0.634 58.846 58.200 0.019 0.000 1.119 126 S CB -0.232 62.978 63.200 0.018 0.000 0.838 126 S HN 1.069 nan 8.310 nan 0.000 0.505 127 A N -0.368 122.460 122.820 0.013 0.000 2.480 127 A HA 0.759 5.079 4.320 0.000 0.000 0.191 127 A C 0.853 178.440 177.584 0.005 0.000 1.503 127 A CA 0.242 52.283 52.037 0.006 0.000 1.110 127 A CB -0.236 18.764 19.000 0.000 0.000 1.401 127 A HN 0.860 nan 8.150 nan 0.000 0.533 128 A N 0.146 122.973 122.820 0.010 0.000 2.425 128 A HA 0.510 4.830 4.320 0.000 0.000 0.249 128 A C 1.067 178.659 177.584 0.014 0.000 1.084 128 A CA 0.826 52.870 52.037 0.011 0.000 0.781 128 A CB 0.158 19.169 19.000 0.019 0.000 1.019 128 A HN 0.204 nan 8.150 nan 0.000 0.490 129 T N 1.731 116.294 114.554 0.014 0.000 2.983 129 T HA 0.199 4.549 4.350 0.000 0.000 0.250 129 T C 0.504 175.217 174.700 0.022 0.000 1.037 129 T CA 1.067 63.176 62.100 0.015 0.000 1.142 129 T CB -0.140 68.736 68.868 0.013 0.000 0.876 129 T HN 0.635 nan 8.240 nan 0.000 0.455 130 M N 1.181 120.799 119.600 0.029 0.000 2.326 130 M HA 0.511 4.991 4.480 0.000 0.000 0.306 130 M C -1.510 174.823 176.300 0.055 0.000 1.054 130 M CA -0.375 54.950 55.300 0.041 0.000 0.922 130 M CB 2.946 35.575 32.600 0.048 0.000 1.632 130 M HN -0.033 nan 8.290 nan 0.000 0.436 131 I N 3.625 124.229 120.570 0.057 0.000 2.439 131 I HA 0.530 4.700 4.170 0.000 0.000 0.283 131 I C -0.655 175.510 176.117 0.080 0.000 1.023 131 I CA -0.756 60.586 61.300 0.071 0.000 1.100 131 I CB 1.490 39.522 38.000 0.053 0.000 1.238 131 I HN 0.407 nan 8.210 nan 0.000 0.445 132 V N 0.000 119.988 119.914 0.123 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.360 62.300 0.100 0.000 1.235 132 V CB 0.000 31.879 31.823 0.093 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556