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 3cxc_1_J 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.322 55.300 0.038 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 E N 1.167 121.346 120.200 -0.036 0.000 2.354 2 E HA 0.468 4.818 4.350 -0.000 0.000 0.269 2 E C -0.257 176.311 176.600 -0.053 0.000 1.036 2 E CA -0.217 56.155 56.400 -0.047 0.000 0.876 2 E CB 1.356 31.014 29.700 -0.071 0.000 1.009 2 E HN 0.595 nan 8.360 nan 0.000 0.416 3 A N 4.247 127.046 122.820 -0.034 0.000 2.566 3 A HA -0.084 4.236 4.320 -0.000 0.000 0.245 3 A C 1.085 178.642 177.584 -0.045 0.000 1.056 3 A CA 0.213 52.233 52.037 -0.028 0.000 0.757 3 A CB 0.089 19.079 19.000 -0.017 0.000 0.979 3 A HN 0.813 nan 8.150 nan 0.000 0.508 4 L N 2.561 123.759 121.223 -0.041 0.000 2.275 4 L HA -0.019 4.321 4.340 -0.000 0.000 0.215 4 L C 1.945 178.796 176.870 -0.031 0.000 1.119 4 L CA 1.193 56.003 54.840 -0.050 0.000 0.790 4 L CB -0.429 41.611 42.059 -0.032 0.000 0.919 4 L HN 1.227 nan 8.230 nan 0.000 0.443 5 G N 0.084 108.873 108.800 -0.019 0.000 2.160 5 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.244 5 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.244 5 G C 0.071 174.970 174.900 -0.001 0.000 1.022 5 G CA 0.201 45.294 45.100 -0.011 0.000 0.741 5 G HN 0.727 nan 8.290 nan 0.000 0.508 6 A N -0.817 122.004 122.820 0.003 0.000 2.583 6 A HA 0.575 4.895 4.320 -0.000 0.000 0.298 6 A C -0.863 176.730 177.584 0.014 0.000 1.055 6 A CA -0.342 51.703 52.037 0.012 0.000 0.714 6 A CB 0.912 19.926 19.000 0.022 0.000 1.277 6 A HN 0.172 nan 8.150 nan 0.000 0.406 7 D N 1.091 121.502 120.400 0.017 0.000 2.304 7 D HA 0.471 5.111 4.640 -0.000 0.000 0.250 7 D C -0.502 175.811 176.300 0.022 0.000 1.107 7 D CA 0.449 54.459 54.000 0.018 0.000 0.885 7 D CB 1.784 42.593 40.800 0.016 0.000 1.192 7 D HN 0.277 nan 8.370 nan 0.000 0.436 8 V N 2.058 121.984 119.914 0.020 0.000 2.604 8 V HA 0.240 4.360 4.120 -0.000 0.000 0.305 8 V C 0.357 176.459 176.094 0.014 0.000 1.043 8 V CA -0.724 61.588 62.300 0.020 0.000 0.888 8 V CB 2.102 33.934 31.823 0.016 0.000 0.995 8 V HN 0.454 nan 8.190 nan 0.000 0.429 9 T N 4.070 118.633 114.554 0.015 0.000 2.910 9 T HA 0.276 4.626 4.350 -0.000 0.000 0.323 9 T C -0.025 174.675 174.700 0.000 0.000 1.091 9 T CA -0.288 61.818 62.100 0.009 0.000 0.960 9 T CB 0.351 69.227 68.868 0.015 0.000 1.024 9 T HN 0.705 nan 8.240 nan 0.000 0.509 10 Q N 1.501 121.291 119.800 -0.016 0.000 2.308 10 Q HA 0.238 4.578 4.340 -0.000 0.000 0.313 10 Q C 1.332 177.319 176.000 -0.022 0.000 1.075 10 Q CA 0.443 56.225 55.803 -0.035 0.000 0.995 10 Q CB 0.236 28.929 28.738 -0.076 0.000 1.107 10 Q HN 0.780 nan 8.270 nan 0.000 0.380 11 G N 2.606 111.395 108.800 -0.019 0.000 3.277 11 G HA2 0.319 4.279 3.960 -0.000 0.000 0.243 11 G HA3 0.319 4.279 3.960 -0.000 0.000 0.243 11 G C -0.193 174.699 174.900 -0.012 0.000 1.107 11 G CA -0.152 44.943 45.100 -0.007 0.000 0.771 11 G HN 0.393 nan 8.290 nan 0.000 0.544 12 L N -0.021 121.186 121.223 -0.027 0.000 2.323 12 L HA 0.677 5.017 4.340 -0.000 0.000 0.265 12 L C -0.488 176.364 176.870 -0.030 0.000 1.012 12 L CA -0.938 53.885 54.840 -0.027 0.000 0.820 12 L CB 2.332 44.369 42.059 -0.037 0.000 1.334 12 L HN 0.007 nan 8.230 nan 0.000 0.427 13 E N 0.301 120.493 120.200 -0.015 0.000 2.433 13 E HA 0.289 4.639 4.350 -0.000 0.000 0.273 13 E C -1.410 175.181 176.600 -0.015 0.000 0.950 13 E CA -1.114 55.285 56.400 -0.002 0.000 0.796 13 E CB 2.904 32.630 29.700 0.043 0.000 1.330 13 E HN 0.338 nan 8.360 nan 0.000 0.455 14 K N 0.105 120.498 120.400 -0.012 0.000 2.451 14 K HA 0.136 4.456 4.320 -0.000 0.000 0.280 14 K C 0.670 177.245 176.600 -0.041 0.000 1.020 14 K CA 1.373 57.648 56.287 -0.020 0.000 1.008 14 K CB -0.035 32.460 32.500 -0.009 0.000 0.917 14 K HN 0.745 nan 8.250 nan 0.000 0.478 15 G N 2.157 110.937 108.800 -0.034 0.000 2.194 15 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.236 15 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.236 15 G C -0.129 174.754 174.900 -0.028 0.000 0.987 15 G CA 0.120 45.197 45.100 -0.038 0.000 0.635 15 G HN 0.620 nan 8.290 nan 0.000 0.520 16 S N 0.744 116.431 115.700 -0.023 0.000 2.549 16 S HA 0.568 5.038 4.470 -0.000 0.000 0.279 16 S C 0.520 175.110 174.600 -0.018 0.000 1.321 16 S CA -0.147 58.042 58.200 -0.017 0.000 1.054 16 S CB 0.929 64.120 63.200 -0.015 0.000 0.899 16 S HN 0.396 nan 8.310 nan 0.000 0.497 17 L N 5.139 126.354 121.223 -0.014 0.000 2.257 17 L HA 0.550 4.890 4.340 -0.000 0.000 0.290 17 L C 0.176 177.038 176.870 -0.015 0.000 1.044 17 L CA -0.375 54.457 54.840 -0.014 0.000 0.810 17 L CB 0.248 42.300 42.059 -0.011 0.000 1.193 17 L HN 0.629 nan 8.230 nan 0.000 0.425 18 I N -0.946 119.613 120.570 -0.019 0.000 3.436 18 I HA 0.627 4.797 4.170 -0.000 0.000 0.300 18 I C -0.165 175.939 176.117 -0.021 0.000 1.131 18 I CA -0.758 60.529 61.300 -0.022 0.000 1.001 18 I CB 2.114 40.096 38.000 -0.031 0.000 1.305 18 I HN 0.222 nan 8.210 nan 0.000 0.494 19 T N 1.325 115.865 114.554 -0.023 0.000 2.837 19 T HA 0.204 4.554 4.350 -0.000 0.000 0.285 19 T C -0.528 174.156 174.700 -0.027 0.000 0.984 19 T CA -0.259 61.829 62.100 -0.020 0.000 1.049 19 T CB 0.920 69.779 68.868 -0.015 0.000 0.947 19 T HN 0.670 nan 8.240 nan 0.000 0.472 20 C N 4.443 123.729 119.300 -0.023 0.000 2.192 20 C HA 0.612 5.072 4.460 -0.000 0.000 0.337 20 C C 1.253 176.230 174.990 -0.022 0.000 1.103 20 C CA -0.910 58.092 59.018 -0.026 0.000 1.581 20 C CB -2.309 25.417 27.740 -0.022 0.000 2.070 20 C HN 0.950 nan 8.230 nan 0.000 0.485 21 A N 5.492 128.296 122.820 -0.026 0.000 3.051 21 A HA 0.474 4.794 4.320 -0.000 0.000 0.257 21 A C 0.151 177.726 177.584 -0.015 0.000 1.785 21 A CA 0.182 52.208 52.037 -0.019 0.000 1.420 21 A CB -0.610 18.377 19.000 -0.023 0.000 1.063 21 A HN 1.026 nan 8.150 nan 0.000 0.630 22 D N -1.559 118.833 120.400 -0.014 0.000 2.792 22 D HA 0.056 4.696 4.640 -0.000 0.000 0.335 22 D C -0.378 175.916 176.300 -0.010 0.000 1.353 22 D CA -0.349 53.644 54.000 -0.012 0.000 0.839 22 D CB -0.089 40.701 40.800 -0.018 0.000 1.396 22 D HN 0.016 nan 8.370 nan 0.000 0.479 23 N N -1.042 117.653 118.700 -0.009 0.000 2.273 23 N HA 0.030 4.770 4.740 -0.000 0.000 0.231 23 N C 0.789 176.293 175.510 -0.009 0.000 1.134 23 N CA 0.373 53.418 53.050 -0.008 0.000 0.856 23 N CB -0.166 38.318 38.487 -0.005 0.000 1.068 23 N HN 0.532 nan 8.380 nan 0.000 0.510 24 T N -3.765 110.781 114.554 -0.013 0.000 3.007 24 T HA 0.136 4.486 4.350 -0.000 0.000 0.270 24 T C 1.500 176.193 174.700 -0.012 0.000 1.107 24 T CA 1.173 63.265 62.100 -0.014 0.000 1.118 24 T CB -0.380 68.477 68.868 -0.018 0.000 0.889 24 T HN 0.430 nan 8.240 nan 0.000 0.506 25 G N 0.560 109.354 108.800 -0.011 0.000 2.184 25 G HA2 0.117 4.077 3.960 -0.000 0.000 0.206 25 G HA3 0.117 4.077 3.960 -0.000 0.000 0.206 25 G C 0.093 174.987 174.900 -0.010 0.000 0.995 25 G CA -0.266 44.828 45.100 -0.009 0.000 0.651 25 G HN 1.169 nan 8.290 nan 0.000 0.511 26 A N 0.143 122.955 122.820 -0.013 0.000 2.271 26 A HA 0.838 5.158 4.320 -0.000 0.000 0.317 26 A C 1.002 178.578 177.584 -0.013 0.000 1.245 26 A CA 0.033 52.062 52.037 -0.014 0.000 0.857 26 A CB 0.661 19.650 19.000 -0.018 0.000 1.175 26 A HN 0.328 nan 8.150 nan 0.000 0.512 27 R N 1.374 121.867 120.500 -0.012 0.000 2.072 27 R HA 0.129 4.469 4.340 -0.000 0.000 0.214 27 R C 0.476 176.769 176.300 -0.012 0.000 1.168 27 R CA 0.590 56.684 56.100 -0.010 0.000 1.020 27 R CB 0.107 30.403 30.300 -0.008 0.000 0.914 27 R HN 0.805 nan 8.270 nan 0.000 0.449 28 E N 1.319 121.512 120.200 -0.012 0.000 2.166 28 E HA 0.346 4.696 4.350 -0.000 0.000 0.275 28 E C -1.091 175.500 176.600 -0.016 0.000 0.941 28 E CA -0.318 56.074 56.400 -0.013 0.000 0.784 28 E CB 1.007 30.701 29.700 -0.011 0.000 1.115 28 E HN 0.041 nan 8.360 nan 0.000 0.399 29 L N 3.687 124.898 121.223 -0.019 0.000 2.333 29 L HA 0.529 4.869 4.340 -0.000 0.000 0.269 29 L C -0.296 176.562 176.870 -0.021 0.000 1.010 29 L CA -1.002 53.825 54.840 -0.022 0.000 0.818 29 L CB 1.893 43.935 42.059 -0.028 0.000 1.306 29 L HN 0.499 nan 8.230 nan 0.000 0.430 30 K N 1.806 122.193 120.400 -0.020 0.000 2.450 30 K HA 0.453 4.773 4.320 -0.000 0.000 0.257 30 K C -1.200 175.388 176.600 -0.020 0.000 0.953 30 K CA -0.581 55.694 56.287 -0.019 0.000 0.844 30 K CB 1.847 34.337 32.500 -0.017 0.000 1.103 30 K HN 0.355 nan 8.250 nan 0.000 0.429 31 V N 6.442 126.343 119.914 -0.021 0.000 2.655 31 V HA 0.042 4.162 4.120 -0.000 0.000 0.300 31 V C 1.253 177.338 176.094 -0.015 0.000 1.044 31 V CA 0.378 62.666 62.300 -0.020 0.000 1.095 31 V CB 0.815 32.624 31.823 -0.023 0.000 0.952 31 V HN 0.856 nan 8.190 nan 0.000 0.485 32 I N 1.571 122.137 120.570 -0.008 0.000 3.812 32 I HA 0.156 4.326 4.170 -0.000 0.000 0.292 32 I C 0.684 176.808 176.117 0.012 0.000 1.206 32 I CA 0.566 61.865 61.300 -0.002 0.000 1.370 32 I CB 0.926 38.925 38.000 -0.001 0.000 1.328 32 I HN 0.649 nan 8.210 nan 0.000 0.453 33 S N -0.278 115.434 115.700 0.021 0.000 2.638 33 S HA 0.543 5.013 4.470 -0.000 0.000 0.274 33 S C -0.857 173.774 174.600 0.052 0.000 1.157 33 S CA -0.490 57.736 58.200 0.045 0.000 0.826 33 S CB 3.103 66.332 63.200 0.049 0.000 1.139 33 S HN -0.180 nan 8.310 nan 0.000 0.474 34 V N 2.302 122.268 119.914 0.086 0.000 2.376 34 V HA 0.321 4.441 4.120 -0.000 0.000 0.287 34 V C -0.229 175.956 176.094 0.152 0.000 1.015 34 V CA -0.639 61.716 62.300 0.092 0.000 0.834 34 V CB 0.751 32.582 31.823 0.014 0.000 1.001 34 V HN 0.973 nan 8.190 nan 0.000 0.428 35 H N 3.991 123.100 119.070 0.065 0.000 3.115 35 H HA 0.258 4.814 4.556 0.000 0.000 0.324 35 H C 1.402 176.794 175.328 0.105 0.000 1.007 35 H CA 2.020 58.109 56.048 0.069 0.000 1.385 35 H CB 0.603 30.393 29.762 0.048 0.000 1.351 35 H HN 1.066 nan 8.280 nan 0.000 0.592 36 G N 3.193 111.726 108.800 -0.444 0.000 2.180 36 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.263 36 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.263 36 G C -0.205 174.703 174.900 0.013 0.000 0.989 36 G CA 0.719 45.692 45.100 -0.212 0.000 0.692 36 G HN 0.778 nan 8.290 nan 0.000 0.526 37 Y N 1.672 121.931 120.300 -0.067 0.000 2.360 37 Y HA 0.590 5.140 4.550 0.000 0.000 0.337 37 Y C 0.257 176.142 175.900 -0.024 0.000 1.039 37 Y CA -0.925 57.161 58.100 -0.024 0.000 1.109 37 Y CB 1.814 40.276 38.460 0.003 0.000 1.201 37 Y HN 0.567 nan 8.280 nan 0.000 0.458 38 S N 3.774 118.938 115.700 -0.895 0.000 2.557 38 S HA 0.812 5.282 4.470 -0.000 0.000 0.291 38 S C -0.099 173.886 174.600 -1.024 0.000 1.116 38 S CA -0.283 57.502 58.200 -0.692 0.000 0.992 38 S CB 1.464 64.467 63.200 -0.329 0.000 1.028 38 S HN 1.020 nan 8.310 nan 0.000 0.484 39 G N 0.870 109.294 108.800 -0.626 0.000 2.975 39 G HA2 0.668 4.628 3.960 -0.000 0.000 0.159 39 G HA3 0.668 4.628 3.960 -0.000 0.000 0.159 39 G C -0.330 174.491 174.900 -0.132 0.000 1.525 39 G CA -0.233 44.687 45.100 -0.299 0.000 1.075 39 G HN 1.055 nan 8.290 nan 0.000 0.574 40 T N -1.275 113.260 114.554 -0.032 0.000 2.885 40 T HA 0.367 4.717 4.350 -0.000 0.000 0.322 40 T C -0.883 173.820 174.700 0.005 0.000 1.387 40 T CA -0.652 61.437 62.100 -0.019 0.000 1.041 40 T CB 1.394 70.256 68.868 -0.010 0.000 1.287 40 T HN 0.563 nan 8.240 nan 0.000 0.491 41 K N 2.821 123.222 120.400 0.001 0.000 2.513 41 K HA -0.125 4.195 4.320 -0.000 0.000 0.275 41 K C 0.630 177.241 176.600 0.018 0.000 1.025 41 K CA 1.140 57.433 56.287 0.010 0.000 1.125 41 K CB -0.011 32.492 32.500 0.004 0.000 0.843 41 K HN 0.690 nan 8.250 nan 0.000 0.486 42 N N 0.758 119.479 118.700 0.035 0.000 2.961 42 N HA -0.246 4.494 4.740 -0.000 0.000 0.223 42 N C -0.242 175.294 175.510 0.043 0.000 0.866 42 N CA 1.327 54.404 53.050 0.044 0.000 1.030 42 N CB -0.809 37.685 38.487 0.012 0.000 1.037 42 N HN 0.724 nan 8.380 nan 0.000 0.608 43 R N 1.774 122.300 120.500 0.044 0.000 2.347 43 R HA 0.113 4.453 4.340 -0.000 0.000 0.304 43 R C -0.367 176.038 176.300 0.175 0.000 1.072 43 R CA -0.044 56.083 56.100 0.044 0.000 0.980 43 R CB 0.182 30.523 30.300 0.068 0.000 0.986 43 R HN 0.255 nan 8.270 nan 0.000 0.448 44 H N 5.638 124.745 119.070 0.062 0.000 2.899 44 H HA 0.094 4.650 4.556 -0.000 0.000 0.303 44 H C -1.714 173.665 175.328 0.085 0.000 1.042 44 H CA -1.903 54.181 56.048 0.058 0.000 1.479 44 H CB 0.524 30.303 29.762 0.029 0.000 1.493 44 H HN 0.486 nan 8.280 nan 0.000 0.534 45 P HA -0.071 nan 4.420 nan 0.000 0.261 45 P C -0.731 176.542 177.300 -0.045 0.000 1.183 45 P CA 0.297 63.531 63.100 0.224 0.000 0.761 45 P CB 0.575 32.428 31.700 0.255 0.000 0.785 46 K N 2.211 122.420 120.400 -0.319 0.000 2.138 46 K HA 0.817 5.137 4.320 -0.000 0.000 0.263 46 K C -0.810 175.579 176.600 -0.352 0.000 0.965 46 K CA -1.121 55.002 56.287 -0.273 0.000 0.868 46 K CB 1.902 34.284 32.500 -0.197 0.000 1.083 46 K HN 0.360 nan 8.250 nan 0.000 0.443 47 A N 1.737 124.449 122.820 -0.180 0.000 2.414 47 A HA 0.822 5.142 4.320 -0.000 0.000 0.306 47 A C -0.588 176.946 177.584 -0.083 0.000 1.054 47 A CA -0.416 51.541 52.037 -0.134 0.000 0.724 47 A CB 1.912 20.859 19.000 -0.088 0.000 1.267 47 A HN 0.907 nan 8.150 nan 0.000 0.418 48 G N -0.296 108.468 108.800 -0.060 0.000 2.975 48 G HA2 0.540 4.500 3.960 -0.000 0.000 0.291 48 G HA3 0.540 4.500 3.960 -0.000 0.000 0.291 48 G C -0.929 173.956 174.900 -0.025 0.000 1.334 48 G CA -0.878 44.199 45.100 -0.039 0.000 0.843 48 G HN 0.767 nan 8.290 nan 0.000 0.548 49 L N 1.114 122.321 121.223 -0.026 0.000 2.513 49 L HA 0.337 4.677 4.340 -0.000 0.000 0.272 49 L C 1.507 178.388 176.870 0.018 0.000 1.187 49 L CA 1.752 56.575 54.840 -0.028 0.000 0.895 49 L CB 0.458 42.493 42.059 -0.039 0.000 1.147 49 L HN 1.334 nan 8.230 nan 0.000 0.483 50 G N 2.535 111.374 108.800 0.065 0.000 2.157 50 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.239 50 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.239 50 G C -0.059 174.971 174.900 0.217 0.000 0.982 50 G CA -0.252 44.930 45.100 0.137 0.000 0.650 50 G HN 0.624 nan 8.290 nan 0.000 0.527 51 D N 0.121 120.613 120.400 0.154 0.000 2.181 51 D HA 0.453 5.093 4.640 -0.000 0.000 0.248 51 D C 0.184 176.551 176.300 0.111 0.000 1.020 51 D CA -0.285 53.801 54.000 0.143 0.000 0.891 51 D CB 1.587 42.422 40.800 0.059 0.000 1.187 51 D HN 0.258 nan 8.370 nan 0.000 0.443 52 K N 2.284 122.746 120.400 0.103 0.000 2.234 52 K HA 0.430 4.750 4.320 -0.000 0.000 0.277 52 K C -0.321 176.295 176.600 0.026 0.000 1.038 52 K CA -0.496 55.765 56.287 -0.044 0.000 0.888 52 K CB 0.500 32.903 32.500 -0.161 0.000 1.091 52 K HN 0.489 nan 8.250 nan 0.000 0.467 53 I N 0.166 120.723 120.570 -0.022 0.000 2.740 53 I HA 0.448 4.618 4.170 -0.000 0.000 0.303 53 I C -0.551 175.561 176.117 -0.008 0.000 1.044 53 I CA -0.753 60.551 61.300 0.006 0.000 1.064 53 I CB 2.314 40.306 38.000 -0.013 0.000 1.249 53 I HN 0.333 nan 8.210 nan 0.000 0.433 54 T N 4.194 118.756 114.554 0.013 0.000 2.909 54 T HA 0.604 4.954 4.350 -0.000 0.000 0.289 54 T C -0.022 174.672 174.700 -0.010 0.000 1.005 54 T CA -0.254 61.847 62.100 0.003 0.000 1.084 54 T CB 1.578 70.458 68.868 0.019 0.000 0.975 54 T HN 0.473 nan 8.240 nan 0.000 0.509 55 V N 1.263 121.167 119.914 -0.018 0.000 3.160 55 V HA 0.848 4.968 4.120 -0.000 0.000 0.310 55 V C -0.419 175.665 176.094 -0.018 0.000 1.181 55 V CA -1.101 61.187 62.300 -0.020 0.000 1.047 55 V CB 2.235 34.040 31.823 -0.029 0.000 1.068 55 V HN 0.892 nan 8.190 nan 0.000 0.441 56 S N 0.265 115.954 115.700 -0.017 0.000 2.571 56 S HA 0.641 5.111 4.470 -0.000 0.000 0.284 56 S C -1.050 173.540 174.600 -0.017 0.000 1.128 56 S CA -0.533 57.658 58.200 -0.015 0.000 0.970 56 S CB 1.702 64.895 63.200 -0.013 0.000 1.039 56 S HN 0.651 nan 8.310 nan 0.000 0.485 57 V N 5.525 125.429 119.914 -0.016 0.000 2.439 57 V HA 0.191 4.311 4.120 -0.000 0.000 0.271 57 V C 1.341 177.427 176.094 -0.013 0.000 1.040 57 V CA 0.230 62.521 62.300 -0.015 0.000 1.002 57 V CB 0.306 32.120 31.823 -0.015 0.000 1.000 57 V HN 1.108 nan 8.190 nan 0.000 0.477 58 T N 4.200 118.746 114.554 -0.013 0.000 2.781 58 T HA 0.081 4.431 4.350 -0.000 0.000 0.252 58 T C 0.645 175.339 174.700 -0.010 0.000 1.039 58 T CA 0.834 62.928 62.100 -0.011 0.000 1.147 58 T CB 0.112 68.973 68.868 -0.012 0.000 0.865 58 T HN 0.541 nan 8.240 nan 0.000 0.423 59 K N 0.244 120.638 120.400 -0.010 0.000 2.318 59 K HA 0.633 4.953 4.320 -0.000 0.000 0.249 59 K C -0.104 176.491 176.600 -0.009 0.000 0.942 59 K CA -0.653 55.629 56.287 -0.008 0.000 0.808 59 K CB 2.383 34.878 32.500 -0.007 0.000 1.189 59 K HN 0.395 nan 8.250 nan 0.000 0.428 60 G N 0.035 108.830 108.800 -0.008 0.000 2.339 60 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.275 60 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.275 60 G C -0.967 173.929 174.900 -0.007 0.000 1.323 60 G CA -0.704 44.391 45.100 -0.008 0.000 0.927 60 G HN 0.616 nan 8.290 nan 0.000 0.486 61 T N -0.096 114.454 114.554 -0.007 0.000 2.888 61 T HA 0.455 4.805 4.350 -0.000 0.000 0.301 61 T C -1.054 173.642 174.700 -0.007 0.000 1.001 61 T CA -0.146 61.950 62.100 -0.007 0.000 1.147 61 T CB 1.411 70.275 68.868 -0.007 0.000 0.931 61 T HN 0.240 nan 8.240 nan 0.000 0.541 62 P HA -0.181 nan 4.420 nan 0.000 0.218 62 P C 1.491 178.787 177.300 -0.006 0.000 1.150 62 P CA 1.147 64.244 63.100 -0.006 0.000 0.841 62 P CB 0.108 31.805 31.700 -0.005 0.000 0.784 63 E N -1.928 118.268 120.200 -0.006 0.000 2.216 63 E HA -0.030 4.320 4.350 -0.000 0.000 0.192 63 E C 1.751 178.346 176.600 -0.008 0.000 0.988 63 E CA 0.924 57.320 56.400 -0.007 0.000 0.834 63 E CB -0.304 29.392 29.700 -0.007 0.000 0.772 63 E HN 0.303 nan 8.360 nan 0.000 0.479 64 M N -0.016 119.579 119.600 -0.009 0.000 2.466 64 M HA 0.071 4.551 4.480 -0.000 0.000 0.265 64 M C 0.944 177.237 176.300 -0.011 0.000 1.122 64 M CA 0.307 55.600 55.300 -0.011 0.000 1.157 64 M CB -0.171 32.422 32.600 -0.012 0.000 1.352 64 M HN -0.134 nan 8.290 nan 0.000 0.464 65 R N 0.838 121.333 120.500 -0.010 0.000 2.698 65 R HA 0.003 4.343 4.340 -0.000 0.000 0.266 65 R C 0.501 176.796 176.300 -0.009 0.000 1.026 65 R CA 0.322 56.417 56.100 -0.009 0.000 1.102 65 R CB 0.321 30.616 30.300 -0.008 0.000 0.978 65 R HN 0.262 nan 8.270 nan 0.000 0.436 66 R N -0.119 120.375 120.500 -0.009 0.000 4.016 66 R HA -0.240 4.100 4.340 -0.000 0.000 0.385 66 R C -0.464 175.830 176.300 -0.009 0.000 1.158 66 R CA 1.137 57.231 56.100 -0.009 0.000 1.117 66 R CB -1.054 29.241 30.300 -0.008 0.000 1.635 66 R HN 0.687 nan 8.270 nan 0.000 0.560 67 Q N 0.510 120.303 119.800 -0.011 0.000 2.230 67 Q HA 0.396 4.736 4.340 -0.000 0.000 0.248 67 Q C -0.304 175.689 176.000 -0.012 0.000 0.915 67 Q CA -0.332 55.464 55.803 -0.011 0.000 0.900 67 Q CB 2.057 30.787 28.738 -0.012 0.000 1.229 67 Q HN -0.076 nan 8.270 nan 0.000 0.439 68 V N 5.094 125.001 119.914 -0.012 0.000 2.304 68 V HA 0.306 4.426 4.120 -0.000 0.000 0.269 68 V C -0.108 175.977 176.094 -0.015 0.000 1.036 68 V CA -0.131 62.162 62.300 -0.012 0.000 0.840 68 V CB 0.127 31.946 31.823 -0.008 0.000 1.036 68 V HN 0.567 nan 8.190 nan 0.000 0.466 69 L N 3.052 124.262 121.223 -0.020 0.000 2.299 69 L HA 0.709 5.049 4.340 -0.000 0.000 0.268 69 L C 0.003 176.852 176.870 -0.034 0.000 1.012 69 L CA -0.858 53.965 54.840 -0.027 0.000 0.816 69 L CB 1.638 43.678 42.059 -0.032 0.000 1.355 69 L HN 0.410 nan 8.230 nan 0.000 0.457 70 E N -0.453 119.718 120.200 -0.049 0.000 2.207 70 E HA 0.773 5.123 4.350 -0.000 0.000 0.270 70 E C -1.232 175.309 176.600 -0.097 0.000 0.927 70 E CA -0.458 55.902 56.400 -0.067 0.000 0.799 70 E CB 2.168 31.821 29.700 -0.077 0.000 1.172 70 E HN 0.650 nan 8.360 nan 0.000 0.404 71 A N 1.892 124.640 122.820 -0.121 0.000 2.529 71 A HA 0.718 5.038 4.320 -0.000 0.000 0.296 71 A C -1.633 175.827 177.584 -0.207 0.000 1.205 71 A CA -0.577 51.371 52.037 -0.148 0.000 0.671 71 A CB 1.424 20.365 19.000 -0.098 0.000 1.301 71 A HN 0.345 nan 8.150 nan 0.000 0.450 72 V N 0.177 119.974 119.914 -0.196 0.000 2.686 72 V HA 0.419 4.539 4.120 -0.000 0.000 0.306 72 V C -0.564 175.480 176.094 -0.082 0.000 1.065 72 V CA -0.646 61.536 62.300 -0.197 0.000 0.894 72 V CB 1.779 33.390 31.823 -0.352 0.000 1.004 72 V HN 0.737 nan 8.190 nan 0.000 0.424 73 V N 5.396 125.289 119.914 -0.035 0.000 2.421 73 V HA 0.095 4.215 4.120 -0.000 0.000 0.271 73 V C 0.908 176.971 176.094 -0.052 0.000 1.031 73 V CA 0.446 62.719 62.300 -0.046 0.000 1.032 73 V CB 1.114 32.915 31.823 -0.036 0.000 1.009 73 V HN 0.750 nan 8.190 nan 0.000 0.477 74 V N 5.535 125.387 119.914 -0.104 0.000 3.263 74 V HA 0.256 4.376 4.120 -0.000 0.000 0.248 74 V C 0.864 176.745 176.094 -0.355 0.000 1.145 74 V CA 0.823 63.038 62.300 -0.142 0.000 1.107 74 V CB 0.052 31.820 31.823 -0.092 0.000 0.797 74 V HN 0.805 nan 8.190 nan 0.000 0.467 75 R N 0.441 120.696 120.500 -0.410 0.000 2.626 75 R HA 0.586 4.926 4.340 -0.000 0.000 0.274 75 R C -1.273 174.777 176.300 -0.417 0.000 1.031 75 R CA -0.460 55.181 56.100 -0.766 0.000 0.898 75 R CB 2.212 32.130 30.300 -0.638 0.000 1.222 75 R HN 0.407 nan 8.270 nan 0.000 0.455 76 Q N 1.686 121.264 119.800 -0.370 0.000 2.379 76 Q HA 0.449 4.789 4.340 -0.000 0.000 0.278 76 Q C -0.224 175.823 176.000 0.079 0.000 1.068 76 Q CA -1.066 54.686 55.803 -0.085 0.000 0.816 76 Q CB 2.442 31.148 28.738 -0.054 0.000 1.387 76 Q HN 0.434 nan 8.270 nan 0.000 0.413 77 R N 0.545 121.089 120.500 0.074 0.000 2.092 77 R HA -0.018 4.322 4.340 -0.000 0.000 0.231 77 R C 0.241 176.600 176.300 0.098 0.000 1.119 77 R CA 0.909 57.072 56.100 0.104 0.000 0.970 77 R CB -0.039 30.298 30.300 0.062 0.000 0.864 77 R HN 0.460 nan 8.270 nan 0.000 0.440 78 K N 1.909 122.351 120.400 0.069 0.000 2.401 78 K HA 0.065 4.385 4.320 -0.000 0.000 0.278 78 K C -2.435 174.214 176.600 0.081 0.000 1.018 78 K CA -1.710 54.611 56.287 0.057 0.000 0.981 78 K CB 0.575 33.095 32.500 0.034 0.000 0.933 78 K HN -0.209 nan 8.250 nan 0.000 0.477 79 P HA 0.080 nan 4.420 nan 0.000 0.270 79 P C -0.779 176.560 177.300 0.065 0.000 1.223 79 P CA 0.012 63.151 63.100 0.066 0.000 0.785 79 P CB 0.348 32.070 31.700 0.036 0.000 0.923 80 I N -2.034 118.579 120.570 0.072 0.000 2.828 80 I HA 0.655 4.825 4.170 -0.000 0.000 0.302 80 I C -0.649 175.494 176.117 0.043 0.000 1.101 80 I CA -1.488 59.849 61.300 0.062 0.000 1.031 80 I CB 2.882 40.935 38.000 0.089 0.000 1.231 80 I HN 0.100 nan 8.210 nan 0.000 0.427 81 R N 4.178 124.697 120.500 0.032 0.000 2.294 81 R HA 0.545 4.885 4.340 -0.000 0.000 0.319 81 R C -0.749 175.563 176.300 0.019 0.000 0.984 81 R CA -0.619 55.494 56.100 0.021 0.000 0.861 81 R CB 1.272 31.582 30.300 0.015 0.000 1.104 81 R HN 0.764 nan 8.270 nan 0.000 0.451 82 R N 4.175 124.684 120.500 0.014 0.000 2.532 82 R HA 0.217 4.557 4.340 -0.000 0.000 0.272 82 R C -1.705 174.599 176.300 0.007 0.000 1.032 82 R CA -1.970 54.137 56.100 0.012 0.000 1.089 82 R CB 0.978 31.283 30.300 0.009 0.000 1.098 82 R HN 0.492 nan 8.270 nan 0.000 0.526 83 P HA -0.264 nan 4.420 nan 0.000 0.219 83 P C 0.467 177.768 177.300 0.001 0.000 1.153 83 P CA 1.556 64.658 63.100 0.003 0.000 0.865 83 P CB 0.074 31.775 31.700 0.001 0.000 0.788 84 D N -1.893 118.507 120.400 0.000 0.000 2.352 84 D HA 0.003 4.643 4.640 -0.000 0.000 0.232 84 D C 1.415 177.714 176.300 -0.001 0.000 1.055 84 D CA 0.851 54.850 54.000 -0.001 0.000 0.891 84 D CB -0.816 39.982 40.800 -0.003 0.000 0.897 84 D HN 0.290 nan 8.370 nan 0.000 0.529 85 G N -0.005 108.795 108.800 0.000 0.000 2.225 85 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.254 85 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.254 85 G C 0.518 175.417 174.900 -0.001 0.000 0.988 85 G CA 0.474 45.574 45.100 0.001 0.000 0.625 85 G HN 0.485 nan 8.290 nan 0.000 0.527 86 T N 3.378 117.930 114.554 -0.003 0.000 2.901 86 T HA 0.519 4.869 4.350 -0.000 0.000 0.301 86 T C 0.786 175.482 174.700 -0.006 0.000 1.012 86 T CA -0.189 61.906 62.100 -0.007 0.000 1.135 86 T CB 1.154 70.014 68.868 -0.013 0.000 0.936 86 T HN 0.324 nan 8.240 nan 0.000 0.539 87 R N 1.580 122.076 120.500 -0.008 0.000 2.543 87 R HA 0.653 4.993 4.340 -0.000 0.000 0.268 87 R C -0.702 175.587 176.300 -0.018 0.000 1.067 87 R CA -0.696 55.403 56.100 -0.003 0.000 1.142 87 R CB 0.782 31.082 30.300 0.000 0.000 1.110 87 R HN 0.413 nan 8.270 nan 0.000 0.549 88 V N 2.036 121.946 119.914 -0.007 0.000 2.655 88 V HA 0.343 4.463 4.120 -0.000 0.000 0.301 88 V C -0.496 175.592 176.094 -0.011 0.000 1.082 88 V CA -0.922 61.344 62.300 -0.056 0.000 0.899 88 V CB 1.936 33.730 31.823 -0.049 0.000 1.014 88 V HN 0.760 nan 8.190 nan 0.000 0.429 89 K N 3.278 123.626 120.400 -0.087 0.000 2.435 89 K HA 0.842 5.162 4.320 -0.000 0.000 0.251 89 K C -1.582 174.974 176.600 -0.074 0.000 0.954 89 K CA -0.709 55.612 56.287 0.056 0.000 0.820 89 K CB 2.556 35.089 32.500 0.054 0.000 1.292 89 K HN 0.258 nan 8.250 nan 0.000 0.436 90 F N 0.421 120.373 119.950 0.003 0.000 2.525 90 F HA 0.266 4.793 4.527 -0.000 0.000 0.346 90 F C 1.807 177.609 175.800 0.003 0.000 1.072 90 F CA -0.982 57.020 58.000 0.003 0.000 1.033 90 F CB 0.875 39.877 39.000 0.005 0.000 1.324 90 F HN 0.747 nan 8.300 nan 0.000 0.491 91 E N 0.261 120.587 120.200 0.209 0.000 2.285 91 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 91 E C -0.488 176.171 176.600 0.098 0.000 0.997 91 E CA 0.899 57.365 56.400 0.111 0.000 0.845 91 E CB -0.078 29.670 29.700 0.079 0.000 0.782 91 E HN 0.770 nan 8.360 nan 0.000 0.491 92 D N -1.247 119.223 120.400 0.117 0.000 2.825 92 D HA 0.145 4.785 4.640 -0.000 0.000 0.327 92 D C -0.765 175.551 176.300 0.026 0.000 1.277 92 D CA -0.709 53.327 54.000 0.059 0.000 0.950 92 D CB 0.008 40.830 40.800 0.037 0.000 1.438 92 D HN -0.189 nan 8.370 nan 0.000 0.526 93 N N -0.596 118.099 118.700 -0.007 0.000 2.392 93 N HA 0.670 5.410 4.740 -0.000 0.000 0.283 93 N C -1.026 174.452 175.510 -0.054 0.000 1.003 93 N CA -0.390 52.633 53.050 -0.046 0.000 0.892 93 N CB 1.899 40.368 38.487 -0.031 0.000 1.193 93 N HN 0.660 nan 8.380 nan 0.000 0.487 94 A N 0.760 123.527 122.820 -0.089 0.000 2.572 94 A HA 0.899 5.219 4.320 -0.000 0.000 0.295 94 A C -1.464 176.070 177.584 -0.084 0.000 1.072 94 A CA -0.637 51.357 52.037 -0.072 0.000 0.691 94 A CB 1.669 20.633 19.000 -0.059 0.000 1.291 94 A HN 0.662 nan 8.150 nan 0.000 0.404 95 A N 0.021 122.802 122.820 -0.064 0.000 2.515 95 A HA 0.787 5.107 4.320 -0.000 0.000 0.296 95 A C -1.398 176.151 177.584 -0.058 0.000 1.094 95 A CA -0.535 51.462 52.037 -0.066 0.000 0.718 95 A CB 1.607 20.568 19.000 -0.064 0.000 1.307 95 A HN 1.514 nan 8.150 nan 0.000 0.408 96 V N 2.484 122.358 119.914 -0.066 0.000 2.376 96 V HA 0.279 4.399 4.120 -0.000 0.000 0.287 96 V C 0.005 176.051 176.094 -0.079 0.000 1.015 96 V CA -0.289 61.975 62.300 -0.060 0.000 0.834 96 V CB 1.146 32.940 31.823 -0.048 0.000 1.001 96 V HN 0.760 nan 8.190 nan 0.000 0.428 97 I N 4.978 125.509 120.570 -0.066 0.000 2.906 97 I HA 0.007 4.177 4.170 -0.000 0.000 0.302 97 I C 0.218 176.285 176.117 -0.084 0.000 1.220 97 I CA 0.967 62.224 61.300 -0.072 0.000 1.441 97 I CB 0.399 38.368 38.000 -0.052 0.000 1.336 97 I HN 0.329 nan 8.210 nan 0.000 0.565 98 V N 5.672 125.521 119.914 -0.109 0.000 3.158 98 V HA 0.387 4.507 4.120 -0.000 0.000 0.315 98 V C -0.486 175.549 176.094 -0.098 0.000 1.148 98 V CA -0.467 61.760 62.300 -0.121 0.000 1.042 98 V CB 2.446 34.147 31.823 -0.204 0.000 1.101 98 V HN 0.961 nan 8.190 nan 0.000 0.448 99 D N -0.598 119.750 120.400 -0.086 0.000 2.627 99 D HA 0.287 4.927 4.640 -0.000 0.000 0.259 99 D C 0.750 177.009 176.300 -0.069 0.000 1.164 99 D CA -0.323 53.638 54.000 -0.064 0.000 1.087 99 D CB 0.511 41.285 40.800 -0.043 0.000 1.217 99 D HN 0.470 nan 8.370 nan 0.000 0.630 100 E N -0.846 119.325 120.200 -0.047 0.000 2.160 100 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 100 E C 0.953 177.528 176.600 -0.042 0.000 0.991 100 E CA 0.995 57.371 56.400 -0.041 0.000 0.810 100 E CB -0.227 29.460 29.700 -0.023 0.000 0.742 100 E HN 0.381 nan 8.360 nan 0.000 0.466 101 N N 0.605 119.284 118.700 -0.034 0.000 2.336 101 N HA -0.029 4.711 4.740 -0.000 0.000 0.189 101 N C -0.444 175.050 175.510 -0.026 0.000 1.113 101 N CA 0.343 53.380 53.050 -0.021 0.000 0.858 101 N CB 0.516 38.997 38.487 -0.011 0.000 0.970 101 N HN 0.203 nan 8.380 nan 0.000 0.471 102 E N 0.283 120.445 120.200 -0.063 0.000 2.833 102 E HA -0.116 4.234 4.350 -0.000 0.000 0.289 102 E C -1.287 175.276 176.600 -0.062 0.000 0.980 102 E CA 0.379 56.718 56.400 -0.102 0.000 0.897 102 E CB -1.371 28.288 29.700 -0.068 0.000 1.440 102 E HN 0.339 nan 8.360 nan 0.000 0.410 103 D N 1.738 122.110 120.400 -0.046 0.000 2.233 103 D HA 0.182 4.822 4.640 -0.000 0.000 0.240 103 D C -2.189 174.087 176.300 -0.039 0.000 1.074 103 D CA -1.715 52.269 54.000 -0.027 0.000 0.838 103 D CB 1.066 41.857 40.800 -0.015 0.000 1.124 103 D HN -0.090 nan 8.370 nan 0.000 0.475 104 P HA -0.087 nan 4.420 nan 0.000 0.256 104 P C 0.890 178.172 177.300 -0.031 0.000 1.173 104 P CA 0.064 63.142 63.100 -0.037 0.000 0.768 104 P CB 0.833 32.520 31.700 -0.022 0.000 0.758 105 R N 3.265 123.743 120.500 -0.037 0.000 2.139 105 R HA -0.103 4.237 4.340 -0.000 0.000 0.243 105 R C 1.186 177.473 176.300 -0.022 0.000 1.145 105 R CA 1.678 57.760 56.100 -0.030 0.000 0.976 105 R CB -0.373 29.907 30.300 -0.033 0.000 0.866 105 R HN 0.600 nan 8.270 nan 0.000 0.449 106 G N -1.751 107.036 108.800 -0.022 0.000 2.543 106 G HA2 0.193 4.153 3.960 -0.000 0.000 0.290 106 G HA3 0.193 4.153 3.960 -0.000 0.000 0.290 106 G C 0.239 175.133 174.900 -0.011 0.000 1.310 106 G CA -0.190 44.900 45.100 -0.015 0.000 1.025 106 G HN 0.159 nan 8.290 nan 0.000 0.502 107 T N -0.265 114.284 114.554 -0.008 0.000 3.046 107 T HA 0.185 4.535 4.350 -0.000 0.000 0.242 107 T C 0.473 175.171 174.700 -0.002 0.000 1.018 107 T CA 0.672 62.770 62.100 -0.004 0.000 1.131 107 T CB 0.057 68.923 68.868 -0.003 0.000 0.904 107 T HN 0.549 nan 8.240 nan 0.000 0.459 108 E N 1.007 121.205 120.200 -0.002 0.000 2.222 108 E HA 0.521 4.871 4.350 -0.000 0.000 0.267 108 E C -1.275 175.325 176.600 0.000 0.000 0.884 108 E CA -0.508 55.892 56.400 0.001 0.000 0.764 108 E CB 2.191 31.892 29.700 0.002 0.000 1.169 108 E HN 0.163 nan 8.360 nan 0.000 0.413 109 L N 3.213 124.438 121.223 0.004 0.000 2.257 109 L HA 0.345 4.685 4.340 -0.000 0.000 0.290 109 L C -0.038 176.837 176.870 0.008 0.000 1.044 109 L CA -0.597 54.245 54.840 0.005 0.000 0.810 109 L CB 0.526 42.591 42.059 0.009 0.000 1.193 109 L HN 0.334 nan 8.230 nan 0.000 0.425 110 K N 2.873 123.276 120.400 0.006 0.000 2.205 110 K HA 0.619 4.939 4.320 -0.000 0.000 0.279 110 K C 0.475 177.085 176.600 0.017 0.000 1.027 110 K CA -0.223 56.070 56.287 0.010 0.000 0.932 110 K CB 1.480 33.983 32.500 0.006 0.000 1.032 110 K HN 0.787 nan 8.250 nan 0.000 0.466 111 G N 3.175 111.991 108.800 0.026 0.000 2.829 111 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.628 111 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.628 111 G C -2.671 172.262 174.900 0.055 0.000 1.412 111 G CA -1.073 44.053 45.100 0.042 0.000 0.864 111 G HN 0.464 nan 8.290 nan 0.000 0.544 112 P HA 0.673 nan 4.420 nan 0.000 0.275 112 P C -0.035 177.348 177.300 0.138 0.000 1.266 112 P CA -0.284 62.889 63.100 0.121 0.000 0.793 112 P CB 0.921 32.715 31.700 0.156 0.000 1.074 113 I N -1.133 119.534 120.570 0.161 0.000 2.827 113 I HA 0.393 4.563 4.170 -0.000 0.000 0.298 113 I C -0.099 176.141 176.117 0.205 0.000 1.235 113 I CA -1.380 59.993 61.300 0.121 0.000 1.021 113 I CB 2.207 40.245 38.000 0.063 0.000 1.259 113 I HN 0.318 nan 8.210 nan 0.000 0.427 114 A N 4.021 126.948 122.820 0.178 0.000 2.425 114 A HA 0.289 4.609 4.320 -0.000 0.000 0.249 114 A C 1.290 178.952 177.584 0.129 0.000 1.084 114 A CA -0.211 51.986 52.037 0.267 0.000 0.781 114 A CB 0.300 19.436 19.000 0.226 0.000 1.019 114 A HN 0.970 nan 8.150 nan 0.000 0.490 115 R N 1.006 121.572 120.500 0.109 0.000 2.092 115 R HA -0.149 4.191 4.340 -0.000 0.000 0.231 115 R C 0.870 177.188 176.300 0.029 0.000 1.119 115 R CA 1.862 57.995 56.100 0.056 0.000 0.970 115 R CB -0.381 29.944 30.300 0.041 0.000 0.864 115 R HN 0.680 nan 8.270 nan 0.000 0.440 116 E N 1.120 121.340 120.200 0.033 0.000 2.130 116 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 116 E C 2.010 178.586 176.600 -0.041 0.000 0.998 116 E CA 1.553 57.952 56.400 -0.002 0.000 0.806 116 E CB -0.188 29.519 29.700 0.012 0.000 0.738 116 E HN 0.176 nan 8.360 nan 0.000 0.459 117 V N 0.950 120.856 119.914 -0.013 0.000 2.392 117 V HA -0.331 3.789 4.120 -0.000 0.000 0.249 117 V C 2.210 178.259 176.094 -0.074 0.000 1.059 117 V CA 1.695 63.980 62.300 -0.024 0.000 1.051 117 V CB -1.012 30.849 31.823 0.063 0.000 0.658 117 V HN 0.373 nan 8.190 nan 0.000 0.455 118 A N -0.513 122.289 122.820 -0.030 0.000 1.859 118 A HA -0.368 3.952 4.320 -0.000 0.000 0.218 118 A C 2.119 179.650 177.584 -0.088 0.000 1.209 118 A CA 2.295 54.314 52.037 -0.031 0.000 0.639 118 A CB -0.774 18.220 19.000 -0.009 0.000 0.835 118 A HN 0.592 nan 8.150 nan 0.000 0.450 119 Q N -1.375 118.366 119.800 -0.099 0.000 2.528 119 Q HA -0.183 4.157 4.340 -0.000 0.000 0.217 119 Q C 2.029 177.903 176.000 -0.209 0.000 0.988 119 Q CA 1.249 56.981 55.803 -0.119 0.000 0.900 119 Q CB -0.093 28.588 28.738 -0.094 0.000 0.947 119 Q HN 0.628 nan 8.270 nan 0.000 0.502 120 R N -1.470 118.807 120.500 -0.371 0.000 2.197 120 R HA 0.150 4.490 4.340 -0.000 0.000 0.188 120 R C -0.129 175.761 176.300 -0.683 0.000 1.015 120 R CA 0.149 55.826 56.100 -0.706 0.000 1.132 120 R CB 0.765 30.279 30.300 -1.310 0.000 1.134 120 R HN 0.030 nan 8.270 nan 0.000 0.560 121 F N 0.439 120.380 119.950 -0.015 0.000 2.366 121 F HA 0.336 4.863 4.527 -0.000 0.000 0.357 121 F C 1.311 177.103 175.800 -0.014 0.000 1.107 121 F CA -0.894 57.094 58.000 -0.019 0.000 1.208 121 F CB 1.289 40.273 39.000 -0.027 0.000 1.464 121 F HN 0.142 nan 8.300 nan 0.000 0.501 122 G N 1.361 110.218 108.800 0.095 0.000 2.631 122 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.219 122 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.219 122 G C 1.860 176.798 174.900 0.064 0.000 1.214 122 G CA 1.480 46.613 45.100 0.056 0.000 0.785 122 G HN 0.572 nan 8.290 nan 0.000 0.596 123 S N 0.092 115.831 115.700 0.066 0.000 2.420 123 S HA -0.127 4.343 4.470 -0.000 0.000 0.237 123 S C 2.236 176.865 174.600 0.048 0.000 1.023 123 S CA 1.693 59.921 58.200 0.046 0.000 0.991 123 S CB -0.473 62.747 63.200 0.034 0.000 0.792 123 S HN 0.173 nan 8.310 nan 0.000 0.488 124 V N 2.077 122.038 119.914 0.078 0.000 2.453 124 V HA -0.005 4.115 4.120 -0.000 0.000 0.247 124 V C 3.095 179.226 176.094 0.062 0.000 1.048 124 V CA 1.427 63.768 62.300 0.067 0.000 1.049 124 V CB -1.447 30.440 31.823 0.107 0.000 0.672 124 V HN 0.669 nan 8.190 nan 0.000 0.457 125 A N 0.976 123.839 122.820 0.071 0.000 1.873 125 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 125 A C 2.300 179.906 177.584 0.035 0.000 1.186 125 A CA 1.777 53.844 52.037 0.051 0.000 0.616 125 A CB -0.790 18.235 19.000 0.041 0.000 0.823 125 A HN 0.663 nan 8.150 nan 0.000 0.442 126 S N -0.751 114.968 115.700 0.032 0.000 2.805 126 S HA 0.397 4.867 4.470 -0.000 0.000 0.230 126 S C 0.944 175.556 174.600 0.020 0.000 0.968 126 S CA 0.688 58.901 58.200 0.023 0.000 0.976 126 S CB -0.155 63.057 63.200 0.020 0.000 0.787 126 S HN 0.951 nan 8.310 nan 0.000 0.533 127 A N -0.167 122.666 122.820 0.022 0.000 2.551 127 A HA 0.781 5.101 4.320 -0.000 0.000 0.252 127 A C 0.859 178.454 177.584 0.018 0.000 1.199 127 A CA 0.153 52.200 52.037 0.017 0.000 0.972 127 A CB 0.009 19.018 19.000 0.015 0.000 1.153 127 A HN 0.714 nan 8.150 nan 0.000 0.559 128 A N 0.227 123.061 122.820 0.024 0.000 2.401 128 A HA 0.507 4.827 4.320 -0.000 0.000 0.259 128 A C 1.250 178.848 177.584 0.024 0.000 1.103 128 A CA 0.570 52.622 52.037 0.026 0.000 0.789 128 A CB 0.070 19.090 19.000 0.034 0.000 1.035 128 A HN 0.262 nan 8.150 nan 0.000 0.491 129 T N 2.456 117.025 114.554 0.024 0.000 2.668 129 T HA 0.051 4.401 4.350 -0.000 0.000 0.258 129 T C 0.778 175.493 174.700 0.026 0.000 1.051 129 T CA 1.262 63.375 62.100 0.022 0.000 1.155 129 T CB -0.226 68.655 68.868 0.022 0.000 0.864 129 T HN 0.659 nan 8.240 nan 0.000 0.413 130 M N 0.552 120.172 119.600 0.034 0.000 2.528 130 M HA 0.548 5.028 4.480 -0.000 0.000 0.321 130 M C -1.171 175.160 176.300 0.052 0.000 1.153 130 M CA -0.461 54.863 55.300 0.039 0.000 0.951 130 M CB 2.693 35.318 32.600 0.041 0.000 1.705 130 M HN 0.025 nan 8.290 nan 0.000 0.451 131 I N 2.412 123.011 120.570 0.049 0.000 2.517 131 I HA 0.339 4.509 4.170 -0.000 0.000 0.280 131 I C -0.596 175.554 176.117 0.056 0.000 1.061 131 I CA -0.670 60.666 61.300 0.060 0.000 1.091 131 I CB 1.568 39.595 38.000 0.045 0.000 1.205 131 I HN 0.420 nan 8.210 nan 0.000 0.459 132 V N 0.000 119.962 119.914 0.080 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.325 62.300 0.042 0.000 1.235 132 V CB 0.000 31.823 31.823 0.001 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556