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 2z4l_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE 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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 Q N 2.616 122.420 119.800 0.007 0.000 2.080 2 Q HA 0.456 4.796 4.340 0.000 0.000 0.195 2 Q C 0.249 176.246 176.000 -0.005 0.000 0.989 2 Q CA 1.570 57.376 55.803 0.006 0.000 0.838 2 Q CB -0.212 28.530 28.738 0.007 0.000 0.915 2 Q HN 1.626 nan 8.270 nan 0.000 0.482 3 V N -0.662 119.244 119.914 -0.012 0.000 3.676 3 V HA -0.240 3.880 4.120 0.000 0.000 0.524 3 V C -0.638 175.439 176.094 -0.027 0.000 0.682 3 V CA -0.293 61.991 62.300 -0.027 0.000 2.082 3 V CB -1.168 30.630 31.823 -0.041 0.000 2.492 3 V HN 0.217 nan 8.190 nan 0.000 0.515 4 I N 4.935 125.485 120.570 -0.032 0.000 2.472 4 I HA 0.661 4.831 4.170 0.000 0.000 0.290 4 I C 0.703 176.795 176.117 -0.043 0.000 1.016 4 I CA -0.397 60.887 61.300 -0.027 0.000 1.348 4 I CB 0.923 38.911 38.000 -0.019 0.000 1.417 4 I HN 0.736 nan 8.210 nan 0.000 0.521 5 L N 5.090 126.293 121.223 -0.034 0.000 2.439 5 L HA 0.220 4.560 4.340 0.000 0.000 0.261 5 L C 0.505 177.350 176.870 -0.042 0.000 1.153 5 L CA -0.200 54.613 54.840 -0.045 0.000 0.808 5 L CB 0.515 42.556 42.059 -0.030 0.000 1.126 5 L HN 0.532 nan 8.230 nan 0.000 0.460 6 L N 0.648 121.839 121.223 -0.053 0.000 3.135 6 L HA 0.334 4.674 4.340 0.000 0.000 0.279 6 L C -0.261 176.586 176.870 -0.038 0.000 1.200 6 L CA 0.567 55.379 54.840 -0.047 0.000 1.016 6 L CB 0.192 42.212 42.059 -0.065 0.000 1.391 6 L HN 0.684 nan 8.230 nan 0.000 0.588 7 D N -2.177 118.203 120.400 -0.033 0.000 4.734 7 D HA 0.105 4.745 4.640 0.000 0.000 0.324 7 D C 0.885 177.182 176.300 -0.005 0.000 1.750 7 D CA -0.271 53.716 54.000 -0.021 0.000 0.980 7 D CB 0.581 41.362 40.800 -0.031 0.000 1.512 7 D HN -0.205 nan 8.370 nan 0.000 0.685 8 K N 0.012 120.415 120.400 0.005 0.000 2.141 8 K HA 0.246 4.566 4.320 0.000 0.000 0.202 8 K C -0.331 176.292 176.600 0.038 0.000 1.045 8 K CA 0.771 57.072 56.287 0.022 0.000 0.971 8 K CB 0.237 32.755 32.500 0.030 0.000 0.795 8 K HN 0.239 nan 8.250 nan 0.000 0.459 9 V N 2.032 121.977 119.914 0.051 0.000 5.898 9 V HA -0.324 3.796 4.120 0.000 0.000 0.185 9 V C 0.919 177.083 176.094 0.116 0.000 0.709 9 V CA 0.549 62.905 62.300 0.093 0.000 0.601 9 V CB -2.821 29.024 31.823 0.037 0.000 0.554 9 V HN 0.649 nan 8.190 nan 0.000 0.405 10 A N 3.683 126.578 122.820 0.126 0.000 5.177 10 A HA -0.355 3.965 4.320 0.000 0.000 0.531 10 A C 1.211 178.844 177.584 0.083 0.000 1.483 10 A CA 2.381 54.479 52.037 0.102 0.000 1.550 10 A CB -0.889 18.180 19.000 0.115 0.000 1.548 10 A HN 1.174 nan 8.150 nan 0.000 0.618 11 N N 0.583 119.333 118.700 0.083 0.000 2.585 11 N HA 0.356 5.096 4.740 0.000 0.000 0.213 11 N C -0.391 175.163 175.510 0.072 0.000 1.385 11 N CA 1.302 54.391 53.050 0.065 0.000 0.871 11 N CB -0.748 37.771 38.487 0.053 0.000 1.154 11 N HN 0.962 nan 8.380 nan 0.000 0.474 12 L N -4.542 116.725 121.223 0.074 0.000 3.390 12 L HA 0.541 4.881 4.340 0.000 0.000 0.223 12 L C -0.570 176.327 176.870 0.045 0.000 0.985 12 L CA -0.869 54.008 54.840 0.061 0.000 1.289 12 L CB 0.435 42.541 42.059 0.078 0.000 1.682 12 L HN -0.093 nan 8.230 nan 0.000 0.675 13 G N -0.077 108.743 108.800 0.032 0.000 2.718 13 G HA2 0.669 4.629 3.960 0.000 0.000 0.295 13 G HA3 0.669 4.629 3.960 0.000 0.000 0.295 13 G C -0.404 174.505 174.900 0.015 0.000 1.421 13 G CA -0.231 44.880 45.100 0.019 0.000 0.902 13 G HN 0.367 nan 8.290 nan 0.000 0.501 14 S N 0.872 116.577 115.700 0.008 0.000 2.933 14 S HA 0.122 4.592 4.470 0.000 0.000 0.236 14 S C 0.478 175.082 174.600 0.008 0.000 0.836 14 S CA -0.332 57.873 58.200 0.010 0.000 1.298 14 S CB 0.232 63.439 63.200 0.012 0.000 1.243 14 S HN 1.119 nan 8.310 nan 0.000 0.607 15 L N 1.696 122.920 121.223 0.002 0.000 3.858 15 L HA -0.174 4.166 4.340 0.000 0.000 0.425 15 L C 0.433 177.306 176.870 0.005 0.000 1.177 15 L CA 1.765 56.605 54.840 -0.000 0.000 0.943 15 L CB -1.844 40.218 42.059 0.005 0.000 1.861 15 L HN 0.819 nan 8.230 nan 0.000 0.985 16 G N 0.223 109.025 108.800 0.004 0.000 2.220 16 G HA2 0.278 4.238 3.960 0.000 0.000 0.221 16 G HA3 0.278 4.238 3.960 0.000 0.000 0.221 16 G C -1.055 173.854 174.900 0.015 0.000 2.189 16 G CA -0.142 44.965 45.100 0.012 0.000 1.153 16 G HN 0.409 nan 8.290 nan 0.000 0.621 17 D N 0.395 120.800 120.400 0.008 0.000 2.878 17 D HA 0.286 4.926 4.640 0.000 0.000 0.211 17 D C -0.171 176.133 176.300 0.007 0.000 1.271 17 D CA -0.359 53.648 54.000 0.012 0.000 0.845 17 D CB 1.551 42.358 40.800 0.012 0.000 1.679 17 D HN 0.304 nan 8.370 nan 0.000 0.536 18 Q N 1.440 121.247 119.800 0.012 0.000 2.307 18 Q HA 0.516 4.856 4.340 0.000 0.000 0.259 18 Q C -0.393 175.615 176.000 0.012 0.000 0.998 18 Q CA -0.609 55.200 55.803 0.010 0.000 0.923 18 Q CB 1.633 30.380 28.738 0.015 0.000 1.196 18 Q HN 0.358 nan 8.270 nan 0.000 0.416 19 V N 0.248 120.169 119.914 0.011 0.000 2.623 19 V HA 0.360 4.480 4.120 0.000 0.000 0.304 19 V C -0.285 175.823 176.094 0.024 0.000 1.054 19 V CA -1.333 60.979 62.300 0.020 0.000 0.882 19 V CB 1.786 33.624 31.823 0.025 0.000 1.002 19 V HN 0.657 nan 8.190 nan 0.000 0.424 20 N N 2.252 120.969 118.700 0.028 0.000 2.440 20 N HA 0.241 4.981 4.740 0.000 0.000 0.265 20 N C -0.836 174.705 175.510 0.051 0.000 1.239 20 N CA 0.610 53.679 53.050 0.033 0.000 0.909 20 N CB 1.381 39.885 38.487 0.029 0.000 1.066 20 N HN 0.825 nan 8.380 nan 0.000 0.474 21 V N 3.878 123.827 119.914 0.059 0.000 2.932 21 V HA 0.313 4.433 4.120 0.000 0.000 0.307 21 V C -0.743 175.411 176.094 0.100 0.000 1.147 21 V CA -1.032 61.330 62.300 0.103 0.000 0.951 21 V CB 1.747 33.645 31.823 0.125 0.000 1.031 21 V HN 0.627 nan 8.190 nan 0.000 0.426 22 K N 3.889 124.363 120.400 0.123 0.000 2.485 22 K HA 0.260 4.580 4.320 0.000 0.000 0.277 22 K C 1.208 177.875 176.600 0.112 0.000 0.990 22 K CA 0.579 56.925 56.287 0.098 0.000 0.994 22 K CB 0.624 33.174 32.500 0.083 0.000 0.906 22 K HN 0.848 nan 8.250 nan 0.000 0.488 23 A N 3.048 125.912 122.820 0.073 0.000 2.178 23 A HA -0.077 4.243 4.320 0.000 0.000 0.218 23 A C 2.022 179.657 177.584 0.085 0.000 1.157 23 A CA 1.620 53.696 52.037 0.064 0.000 0.689 23 A CB -0.628 18.396 19.000 0.040 0.000 0.787 23 A HN 0.942 nan 8.150 nan 0.000 0.465 24 G N -2.287 106.571 108.800 0.098 0.000 2.464 24 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 24 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 24 G C 1.310 176.319 174.900 0.182 0.000 1.138 24 G CA 0.880 46.040 45.100 0.100 0.000 0.793 24 G HN 0.499 nan 8.290 nan 0.000 0.539 25 Y N 1.550 121.874 120.300 0.040 0.000 2.511 25 Y HA 0.590 5.140 4.550 -0.000 0.000 0.279 25 Y C 1.221 177.190 175.900 0.115 0.000 1.157 25 Y CA -0.749 57.393 58.100 0.070 0.000 1.300 25 Y CB -0.285 38.207 38.460 0.054 0.000 1.052 25 Y HN 0.243 nan 8.280 nan 0.000 0.529 26 A N -0.444 122.475 122.820 0.164 0.000 2.312 26 A HA 0.670 4.990 4.320 0.000 0.000 0.310 26 A C 0.319 177.944 177.584 0.069 0.000 1.139 26 A CA -0.667 51.404 52.037 0.056 0.000 0.886 26 A CB 0.734 19.745 19.000 0.018 0.000 1.350 26 A HN 0.116 nan 8.150 nan 0.000 0.479 27 R N -0.284 120.233 120.500 0.029 0.000 3.591 27 R HA -0.203 4.137 4.340 0.000 0.000 0.268 27 R C -0.016 176.317 176.300 0.055 0.000 1.102 27 R CA 1.581 57.697 56.100 0.027 0.000 0.732 27 R CB -2.260 28.053 30.300 0.022 0.000 1.117 27 R HN 0.909 nan 8.270 nan 0.000 0.472 28 N N -3.643 115.111 118.700 0.091 0.000 1.890 28 N HA 0.049 4.789 4.740 0.000 0.000 0.250 28 N C 0.119 175.778 175.510 0.248 0.000 1.380 28 N CA 0.471 53.603 53.050 0.138 0.000 0.755 28 N CB 0.444 39.016 38.487 0.142 0.000 1.203 28 N HN 0.114 nan 8.380 nan 0.000 0.539 29 F N 0.220 120.188 119.950 0.030 0.000 1.752 29 F HA 0.325 4.852 4.527 -0.000 0.000 0.241 29 F C 0.295 176.062 175.800 -0.055 0.000 1.241 29 F CA -0.120 57.896 58.000 0.027 0.000 1.308 29 F CB -0.226 38.852 39.000 0.130 0.000 1.944 29 F HN -0.234 nan 8.300 nan 0.000 0.212 30 L N 1.447 122.631 121.223 -0.065 0.000 2.351 30 L HA -0.094 4.246 4.340 0.000 0.000 0.220 30 L C 0.670 177.401 176.870 -0.233 0.000 1.127 30 L CA 0.952 55.624 54.840 -0.280 0.000 0.786 30 L CB -0.877 40.960 42.059 -0.370 0.000 0.914 30 L HN 0.120 nan 8.230 nan 0.000 0.443 31 V N -3.341 116.480 119.914 -0.156 0.000 4.850 31 V HA 0.339 4.459 4.120 0.000 0.000 0.283 31 V C -2.055 173.965 176.094 -0.124 0.000 1.437 31 V CA -1.476 60.751 62.300 -0.121 0.000 0.825 31 V CB -0.504 31.277 31.823 -0.071 0.000 1.338 31 V HN -0.158 nan 8.190 nan 0.000 0.445 32 P HA -0.198 nan 4.420 nan 0.000 0.018 32 P C -0.045 177.192 177.300 -0.105 0.000 0.546 32 P CA 1.743 64.801 63.100 -0.070 0.000 1.029 32 P CB -0.539 31.142 31.700 -0.031 0.000 1.889 33 Q N -0.489 119.221 119.800 -0.149 0.000 1.294 33 Q HA 0.170 4.510 4.340 0.000 0.000 0.127 33 Q C 0.447 176.321 176.000 -0.210 0.000 0.753 33 Q CA 0.567 56.250 55.803 -0.200 0.000 0.608 33 Q CB -0.476 28.055 28.738 -0.346 0.000 1.112 33 Q HN 0.328 nan 8.270 nan 0.000 0.318 34 G N 2.040 110.741 108.800 -0.166 0.000 2.392 34 G HA2 -0.241 3.719 3.960 0.000 0.000 0.256 34 G HA3 -0.241 3.719 3.960 0.000 0.000 0.256 34 G C 0.162 174.960 174.900 -0.171 0.000 0.920 34 G CA 0.704 45.719 45.100 -0.142 0.000 1.316 34 G HN 0.123 nan 8.290 nan 0.000 0.416 35 K N -0.964 119.329 120.400 -0.178 0.000 2.591 35 K HA 0.551 4.871 4.320 0.000 0.000 0.207 35 K C 0.741 177.255 176.600 -0.143 0.000 1.711 35 K CA 0.998 57.178 56.287 -0.179 0.000 1.059 35 K CB 0.825 33.160 32.500 -0.276 0.000 1.449 35 K HN 1.681 nan 8.250 nan 0.000 0.605 36 A N 0.112 122.852 122.820 -0.134 0.000 2.457 36 A HA 0.716 5.036 4.320 0.000 0.000 0.305 36 A C -1.719 175.805 177.584 -0.100 0.000 1.110 36 A CA -0.171 51.800 52.037 -0.110 0.000 0.616 36 A CB 1.376 20.306 19.000 -0.117 0.000 1.371 36 A HN 0.008 nan 8.150 nan 0.000 0.525 37 V N 0.029 119.891 119.914 -0.086 0.000 2.966 37 V HA 0.583 4.703 4.120 0.000 0.000 0.288 37 V C -3.042 173.012 176.094 -0.066 0.000 1.380 37 V CA -1.462 60.789 62.300 -0.082 0.000 0.966 37 V CB 2.290 34.053 31.823 -0.100 0.000 1.115 37 V HN 0.761 nan 8.190 nan 0.000 0.436 38 P HA 0.097 nan 4.420 nan 0.000 0.266 38 P C -0.241 177.036 177.300 -0.038 0.000 1.180 38 P CA 0.623 63.698 63.100 -0.041 0.000 0.765 38 P CB 0.517 32.193 31.700 -0.039 0.000 0.806 39 A N 2.270 125.076 122.820 -0.024 0.000 3.117 39 A HA 0.126 4.446 4.320 0.000 0.000 0.255 39 A C 1.052 178.630 177.584 -0.011 0.000 1.583 39 A CA 0.041 52.071 52.037 -0.012 0.000 1.234 39 A CB -1.264 17.736 19.000 -0.000 0.000 1.076 39 A HN 0.544 nan 8.150 nan 0.000 0.653 40 T N -2.294 112.245 114.554 -0.025 0.000 3.658 40 T HA 0.168 4.518 4.350 0.000 0.000 0.250 40 T C 0.956 175.634 174.700 -0.036 0.000 1.060 40 T CA 0.361 62.440 62.100 -0.035 0.000 0.962 40 T CB -0.601 68.237 68.868 -0.049 0.000 1.075 40 T HN 0.571 nan 8.240 nan 0.000 0.610 41 K N 0.536 120.936 120.400 -0.001 0.000 8.623 41 K HA -0.300 4.020 4.320 0.000 0.000 0.494 41 K C 1.410 178.066 176.600 0.093 0.000 0.366 41 K CA 2.481 58.790 56.287 0.035 0.000 1.954 41 K CB -1.413 31.074 32.500 -0.023 0.000 0.699 41 K HN 0.472 nan 8.250 nan 0.000 0.968 42 K N 0.785 121.189 120.400 0.006 0.000 2.366 42 K HA -0.123 4.197 4.320 0.000 0.000 0.202 42 K C 0.765 177.482 176.600 0.196 0.000 1.045 42 K CA 1.563 57.904 56.287 0.090 0.000 0.934 42 K CB -0.330 32.157 32.500 -0.022 0.000 0.746 42 K HN 0.478 nan 8.250 nan 0.000 0.470 43 N N 0.271 119.022 118.700 0.086 0.000 2.205 43 N HA 0.095 4.835 4.740 0.000 0.000 0.201 43 N C 1.284 176.883 175.510 0.148 0.000 1.128 43 N CA 0.504 53.558 53.050 0.007 0.000 0.867 43 N CB 0.469 38.889 38.487 -0.112 0.000 0.996 43 N HN 0.303 nan 8.380 nan 0.000 0.503 44 I N -2.333 118.354 120.570 0.194 0.000 3.075 44 I HA 0.203 4.373 4.170 0.000 0.000 0.279 44 I C 1.253 177.484 176.117 0.190 0.000 0.981 44 I CA -0.280 61.123 61.300 0.171 0.000 2.020 44 I CB 0.318 38.377 38.000 0.098 0.000 1.756 44 I HN -0.324 nan 8.210 nan 0.000 0.415 45 E N 0.407 120.715 120.200 0.180 0.000 2.533 45 E HA -0.017 4.333 4.350 0.000 0.000 0.203 45 E C 0.618 177.445 176.600 0.378 0.000 1.101 45 E CA 1.196 57.721 56.400 0.210 0.000 0.894 45 E CB -0.018 29.790 29.700 0.180 0.000 0.843 45 E HN 0.578 nan 8.360 nan 0.000 0.552 46 F N -2.487 117.511 119.950 0.080 0.000 2.897 46 F HA 0.114 4.641 4.527 -0.000 0.000 0.377 46 F C 0.733 176.600 175.800 0.113 0.000 0.917 46 F CA -0.354 57.695 58.000 0.081 0.000 1.079 46 F CB 0.870 39.926 39.000 0.093 0.000 1.068 46 F HN -0.102 nan 8.300 nan 0.000 0.581 47 F N 1.424 121.460 119.950 0.143 0.000 2.791 47 F HA 0.207 4.734 4.527 0.000 0.000 0.308 47 F C 1.827 177.647 175.800 0.033 0.000 1.138 47 F CA -0.142 57.900 58.000 0.069 0.000 1.294 47 F CB 0.135 39.179 39.000 0.073 0.000 0.975 47 F HN -0.079 nan 8.300 nan 0.000 0.512 48 E N -0.109 120.146 120.200 0.092 0.000 2.371 48 E HA -0.010 4.340 4.350 0.000 0.000 0.194 48 E C 1.919 178.500 176.600 -0.031 0.000 1.012 48 E CA 0.958 57.389 56.400 0.052 0.000 0.860 48 E CB -0.556 29.169 29.700 0.042 0.000 0.811 48 E HN 0.316 nan 8.360 nan 0.000 0.502 49 A N 1.672 124.422 122.820 -0.116 0.000 2.032 49 A HA -0.199 4.121 4.320 0.000 0.000 0.221 49 A C 2.244 179.751 177.584 -0.129 0.000 1.165 49 A CA 1.789 53.739 52.037 -0.145 0.000 0.645 49 A CB -0.555 18.317 19.000 -0.213 0.000 0.807 49 A HN 0.132 nan 8.150 nan 0.000 0.453 50 R N -0.334 120.081 120.500 -0.141 0.000 2.091 50 R HA -0.046 4.294 4.340 0.000 0.000 0.238 50 R C 2.049 178.338 176.300 -0.018 0.000 1.136 50 R CA 1.727 57.786 56.100 -0.070 0.000 0.959 50 R CB -0.375 29.942 30.300 0.028 0.000 0.856 50 R HN 0.590 nan 8.270 nan 0.000 0.437 51 R N -1.020 119.480 120.500 -0.000 0.000 2.323 51 R HA 0.166 4.506 4.340 0.000 0.000 0.198 51 R C 0.837 177.130 176.300 -0.012 0.000 0.988 51 R CA 0.880 56.984 56.100 0.006 0.000 1.041 51 R CB 0.419 30.732 30.300 0.021 0.000 0.926 51 R HN 0.110 nan 8.270 nan 0.000 0.476 52 A N 0.270 123.071 122.820 -0.030 0.000 2.571 52 A HA 0.122 4.442 4.320 0.000 0.000 0.274 52 A C 0.355 177.911 177.584 -0.046 0.000 1.196 52 A CA -0.334 51.681 52.037 -0.037 0.000 0.957 52 A CB 0.364 19.338 19.000 -0.043 0.000 1.150 52 A HN 0.178 nan 8.150 nan 0.000 0.539 53 E N 0.766 120.937 120.200 -0.047 0.000 3.105 53 E HA 0.475 4.825 4.350 0.000 0.000 0.219 53 E C 0.094 176.674 176.600 -0.033 0.000 1.064 53 E CA -0.017 56.354 56.400 -0.049 0.000 1.342 53 E CB -0.134 29.525 29.700 -0.068 0.000 1.295 53 E HN 0.639 nan 8.360 nan 0.000 0.438 54 L N -3.033 118.174 121.223 -0.027 0.000 1.745 54 L HA 0.284 4.624 4.340 0.000 0.000 0.090 54 L C 1.613 178.470 176.870 -0.021 0.000 1.614 54 L CA -0.750 54.078 54.840 -0.020 0.000 1.019 54 L CB -0.190 41.861 42.059 -0.013 0.000 1.945 54 L HN -0.160 nan 8.230 nan 0.000 0.430 55 E N 1.423 121.612 120.200 -0.020 0.000 2.160 55 E HA -0.114 4.236 4.350 0.000 0.000 0.195 55 E C 1.667 178.252 176.600 -0.025 0.000 0.991 55 E CA 1.712 58.099 56.400 -0.023 0.000 0.810 55 E CB 0.029 29.718 29.700 -0.019 0.000 0.742 55 E HN 0.570 nan 8.360 nan 0.000 0.466 56 A N 0.493 123.297 122.820 -0.025 0.000 2.387 56 A HA 0.070 4.390 4.320 0.000 0.000 0.234 56 A C 1.591 179.157 177.584 -0.030 0.000 1.253 56 A CA 0.628 52.649 52.037 -0.027 0.000 0.894 56 A CB 0.225 19.209 19.000 -0.027 0.000 0.963 56 A HN 0.110 nan 8.150 nan 0.000 0.508 57 K N -2.424 117.958 120.400 -0.030 0.000 3.010 57 K HA 0.217 4.537 4.320 0.000 0.000 0.205 57 K C 0.231 176.816 176.600 -0.026 0.000 1.704 57 K CA 0.144 56.413 56.287 -0.030 0.000 1.297 57 K CB -0.371 32.107 32.500 -0.036 0.000 2.032 57 K HN -0.027 nan 8.250 nan 0.000 0.573 58 L N 1.579 122.788 121.223 -0.024 0.000 2.777 58 L HA 0.500 4.840 4.340 0.000 0.000 0.244 58 L C 0.417 177.275 176.870 -0.019 0.000 1.235 58 L CA 0.801 55.631 54.840 -0.018 0.000 1.062 58 L CB -0.272 41.779 42.059 -0.014 0.000 1.340 58 L HN 0.580 nan 8.230 nan 0.000 0.439 59 A N -1.730 121.076 122.820 -0.025 0.000 2.701 59 A HA 0.253 4.573 4.320 0.000 0.000 0.241 59 A C 1.360 178.922 177.584 -0.036 0.000 1.231 59 A CA 0.428 52.445 52.037 -0.033 0.000 1.003 59 A CB 0.344 19.322 19.000 -0.036 0.000 1.281 59 A HN 0.412 nan 8.150 nan 0.000 0.600 60 E N -1.676 118.507 120.200 -0.029 0.000 2.520 60 E HA 0.240 4.590 4.350 0.000 0.000 0.201 60 E C 0.984 177.571 176.600 -0.022 0.000 0.894 60 E CA 0.737 57.120 56.400 -0.028 0.000 1.161 60 E CB -0.235 29.448 29.700 -0.027 0.000 1.137 60 E HN 0.192 nan 8.360 nan 0.000 0.510 61 V N 2.142 122.044 119.914 -0.020 0.000 3.573 61 V HA 0.090 4.210 4.120 0.000 0.000 0.270 61 V C 0.532 176.620 176.094 -0.011 0.000 1.221 61 V CA 0.283 62.574 62.300 -0.016 0.000 1.163 61 V CB -0.519 31.294 31.823 -0.018 0.000 0.847 61 V HN 0.407 nan 8.190 nan 0.000 0.468 62 L N 0.985 122.202 121.223 -0.010 0.000 3.062 62 L HA 0.411 4.751 4.340 0.000 0.000 0.264 62 L C 1.055 177.929 176.870 0.007 0.000 1.242 62 L CA 0.045 54.884 54.840 -0.001 0.000 1.072 62 L CB -2.452 39.606 42.059 -0.001 0.000 1.420 62 L HN 0.152 nan 8.230 nan 0.000 0.412 63 A N -0.371 122.451 122.820 0.003 0.000 2.540 63 A HA 0.480 4.800 4.320 0.000 0.000 0.264 63 A C 1.148 178.742 177.584 0.016 0.000 1.080 63 A CA 0.764 52.806 52.037 0.008 0.000 0.776 63 A CB -0.221 18.781 19.000 0.003 0.000 1.011 63 A HN 0.955 nan 8.150 nan 0.000 0.514 64 A N 1.987 124.824 122.820 0.027 0.000 2.373 64 A HA 0.558 4.878 4.320 0.000 0.000 0.190 64 A C 1.024 178.635 177.584 0.045 0.000 1.544 64 A CA 0.796 52.852 52.037 0.031 0.000 1.699 64 A CB -0.623 18.396 19.000 0.032 0.000 1.614 64 A HN 2.167 nan 8.150 nan 0.000 0.667 65 A N 0.219 123.084 122.820 0.075 0.000 2.705 65 A HA 0.541 4.861 4.320 0.000 0.000 0.294 65 A C 0.190 177.880 177.584 0.176 0.000 1.039 65 A CA 0.287 52.384 52.037 0.100 0.000 1.005 65 A CB -0.553 18.481 19.000 0.056 0.000 1.192 65 A HN 0.347 nan 8.150 nan 0.000 0.513 66 N N 0.285 119.047 118.700 0.103 0.000 2.322 66 N HA 0.222 4.962 4.740 0.000 0.000 0.181 66 N C 0.805 176.341 175.510 0.043 0.000 1.088 66 N CA 0.899 53.987 53.050 0.063 0.000 0.885 66 N CB 0.500 38.993 38.487 0.010 0.000 1.013 66 N HN 0.412 nan 8.380 nan 0.000 0.472 67 A N 1.054 123.903 122.820 0.048 0.000 3.290 67 A HA 0.276 4.596 4.320 0.000 0.000 0.297 67 A C 1.117 178.735 177.584 0.057 0.000 1.285 67 A CA -0.535 51.526 52.037 0.039 0.000 1.060 67 A CB -0.071 18.945 19.000 0.026 0.000 1.114 67 A HN 0.026 nan 8.150 nan 0.000 0.601 68 R N 0.631 121.181 120.500 0.083 0.000 2.064 68 R HA -0.097 4.243 4.340 0.000 0.000 0.228 68 R C 2.226 178.597 176.300 0.118 0.000 1.144 68 R CA 1.473 57.646 56.100 0.121 0.000 0.932 68 R CB -0.996 29.402 30.300 0.164 0.000 0.833 68 R HN 0.541 nan 8.270 nan 0.000 0.429 69 A N 2.444 125.336 122.820 0.119 0.000 2.032 69 A HA -0.182 4.138 4.320 0.000 0.000 0.221 69 A C 1.985 179.613 177.584 0.073 0.000 1.165 69 A CA 1.745 53.853 52.037 0.118 0.000 0.645 69 A CB -0.265 18.810 19.000 0.125 0.000 0.807 69 A HN 0.457 nan 8.150 nan 0.000 0.453 70 E N -0.246 119.986 120.200 0.054 0.000 2.250 70 E HA -0.044 4.306 4.350 0.000 0.000 0.192 70 E C 1.601 178.214 176.600 0.022 0.000 0.986 70 E CA 1.029 57.448 56.400 0.033 0.000 0.849 70 E CB -0.264 29.451 29.700 0.025 0.000 0.797 70 E HN 0.570 nan 8.360 nan 0.000 0.482 71 K N 0.726 121.141 120.400 0.025 0.000 2.098 71 K HA 0.197 4.517 4.320 0.000 0.000 0.203 71 K C 1.009 177.599 176.600 -0.016 0.000 1.051 71 K CA 0.323 56.614 56.287 0.006 0.000 0.957 71 K CB 0.364 32.871 32.500 0.012 0.000 0.738 71 K HN 0.085 nan 8.250 nan 0.000 0.447 72 I N 0.952 121.515 120.570 -0.013 0.000 2.359 72 I HA 0.182 4.352 4.170 0.000 0.000 0.284 72 I C -0.542 175.562 176.117 -0.022 0.000 1.018 72 I CA 0.009 61.270 61.300 -0.065 0.000 1.173 72 I CB 0.247 38.138 38.000 -0.181 0.000 1.326 72 I HN 0.451 nan 8.210 nan 0.000 0.462 73 N N 4.415 123.099 118.700 -0.027 0.000 2.351 73 N HA 0.049 4.789 4.740 0.000 0.000 0.327 73 N C 0.049 175.551 175.510 -0.014 0.000 0.832 73 N CA -0.079 52.968 53.050 -0.006 0.000 0.596 73 N CB 0.024 38.523 38.487 0.020 0.000 2.321 73 N HN 0.406 nan 8.380 nan 0.000 1.009 74 A N 1.597 124.406 122.820 -0.018 0.000 3.175 74 A HA 0.582 4.902 4.320 0.000 0.000 0.289 74 A C -0.228 177.340 177.584 -0.027 0.000 1.429 74 A CA -0.372 51.655 52.037 -0.017 0.000 1.155 74 A CB -0.413 18.580 19.000 -0.011 0.000 1.169 74 A HN 0.300 nan 8.150 nan 0.000 0.574 75 L N -0.393 120.810 121.223 -0.034 0.000 2.448 75 L HA 0.343 4.683 4.340 0.000 0.000 0.258 75 L C 0.459 177.311 176.870 -0.029 0.000 1.104 75 L CA -0.503 54.312 54.840 -0.041 0.000 0.800 75 L CB 1.153 43.177 42.059 -0.058 0.000 1.241 75 L HN 0.552 nan 8.230 nan 0.000 0.472 76 E N 0.674 120.857 120.200 -0.029 0.000 2.122 76 E HA 0.164 4.514 4.350 0.000 0.000 0.288 76 E C -1.034 175.555 176.600 -0.018 0.000 1.260 76 E CA -0.136 56.252 56.400 -0.021 0.000 1.344 76 E CB -0.124 29.564 29.700 -0.020 0.000 1.337 76 E HN 0.496 nan 8.360 nan 0.000 0.484 77 T N -0.055 114.490 114.554 -0.016 0.000 0.877 77 T HA -0.153 4.197 4.350 0.000 0.000 0.737 77 T C 0.188 174.881 174.700 -0.012 0.000 0.986 77 T CA -0.002 62.092 62.100 -0.011 0.000 3.897 77 T CB -0.446 68.418 68.868 -0.006 0.000 2.204 77 T HN 0.231 nan 8.240 nan 0.000 0.386 78 V N 5.058 124.965 119.914 -0.013 0.000 2.008 78 V HA 0.163 4.283 4.120 0.000 0.000 0.262 78 V C 1.411 177.507 176.094 0.004 0.000 1.580 78 V CA 0.100 62.393 62.300 -0.012 0.000 1.515 78 V CB -0.492 31.317 31.823 -0.022 0.000 1.474 78 V HN 0.997 nan 8.190 nan 0.000 0.504 79 T N 0.992 115.549 114.554 0.005 0.000 2.775 79 T HA 0.472 4.822 4.350 0.000 0.000 0.287 79 T C -0.005 174.706 174.700 0.019 0.000 0.909 79 T CA -0.003 62.105 62.100 0.014 0.000 1.081 79 T CB -0.047 68.825 68.868 0.008 0.000 0.891 79 T HN 0.375 nan 8.240 nan 0.000 0.544 80 I N 2.819 123.409 120.570 0.033 0.000 2.620 80 I HA 0.333 4.503 4.170 0.000 0.000 0.280 80 I C 0.778 176.922 176.117 0.046 0.000 1.143 80 I CA -0.976 60.349 61.300 0.042 0.000 1.163 80 I CB 0.349 38.383 38.000 0.058 0.000 1.461 80 I HN 0.711 nan 8.210 nan 0.000 0.530 81 A N 3.123 125.962 122.820 0.032 0.000 2.545 81 A HA 0.168 4.488 4.320 0.000 0.000 0.297 81 A C 0.903 178.508 177.584 0.035 0.000 1.340 81 A CA 0.100 52.154 52.037 0.027 0.000 1.016 81 A CB -0.111 18.897 19.000 0.013 0.000 1.122 81 A HN 0.573 nan 8.150 nan 0.000 0.537 82 S N 3.558 119.285 115.700 0.044 0.000 3.544 82 S HA 0.114 4.584 4.470 0.000 0.000 0.227 82 S C 0.506 175.149 174.600 0.072 0.000 1.387 82 S CA -0.133 58.101 58.200 0.057 0.000 1.182 82 S CB -0.895 62.338 63.200 0.056 0.000 1.243 82 S HN 0.763 nan 8.310 nan 0.000 0.467 83 K N -0.121 120.313 120.400 0.057 0.000 1.929 83 K HA -0.223 4.097 4.320 0.000 0.000 0.545 83 K C -0.156 176.467 176.600 0.037 0.000 1.695 83 K CA 1.034 57.352 56.287 0.051 0.000 1.020 83 K CB -1.117 31.478 32.500 0.158 0.000 1.614 83 K HN 0.572 nan 8.250 nan 0.000 0.730 84 A N -1.248 121.537 122.820 -0.059 0.000 2.456 84 A HA 0.738 5.058 4.320 0.000 0.000 0.294 84 A C -0.518 176.817 177.584 -0.414 0.000 1.057 84 A CA 0.427 52.423 52.037 -0.068 0.000 0.623 84 A CB 1.294 20.257 19.000 -0.061 0.000 1.338 84 A HN 1.714 nan 8.150 nan 0.000 0.464 85 G N -0.789 107.912 108.800 -0.165 0.000 2.339 85 G HA2 0.562 4.522 3.960 0.000 0.000 0.302 85 G HA3 0.562 4.522 3.960 0.000 0.000 0.302 85 G C -1.702 173.248 174.900 0.082 0.000 1.425 85 G CA 0.339 45.315 45.100 -0.207 0.000 0.899 85 G HN 1.707 nan 8.290 nan 0.000 0.619 86 D N -0.031 120.414 120.400 0.076 0.000 4.478 86 D HA -0.090 4.550 4.640 0.000 0.000 0.238 86 D C 0.665 176.994 176.300 0.048 0.000 1.056 86 D CA 1.880 55.932 54.000 0.087 0.000 1.245 86 D CB -0.157 40.726 40.800 0.138 0.000 0.794 86 D HN 1.075 nan 8.370 nan 0.000 0.394 87 E N -0.168 120.046 120.200 0.022 0.000 2.660 87 E HA -0.180 4.170 4.350 0.000 0.000 0.260 87 E C 0.727 177.332 176.600 0.007 0.000 1.122 87 E CA 1.943 58.351 56.400 0.012 0.000 0.755 87 E CB -1.302 28.408 29.700 0.016 0.000 1.345 87 E HN 1.180 nan 8.360 nan 0.000 0.421 88 G N -0.779 108.021 108.800 -0.000 0.000 2.473 88 G HA2 -0.330 3.630 3.960 0.000 0.000 0.289 88 G HA3 -0.330 3.630 3.960 0.000 0.000 0.289 88 G C 0.369 175.274 174.900 0.008 0.000 1.084 88 G CA 0.570 45.666 45.100 -0.007 0.000 1.215 88 G HN 0.222 nan 8.290 nan 0.000 0.527 89 K N -0.992 119.424 120.400 0.027 0.000 4.485 89 K HA 0.801 5.121 4.320 0.000 0.000 0.264 89 K C -0.389 176.246 176.600 0.059 0.000 1.023 89 K CA -0.525 55.790 56.287 0.047 0.000 1.902 89 K CB 0.609 33.154 32.500 0.075 0.000 3.087 89 K HN 0.379 nan 8.250 nan 0.000 0.774 90 L N 0.605 121.899 121.223 0.120 0.000 2.565 90 L HA 0.227 4.567 4.340 0.000 0.000 0.261 90 L C -0.394 176.651 176.870 0.293 0.000 0.932 90 L CA -0.157 54.769 54.840 0.143 0.000 0.878 90 L CB 1.719 43.824 42.059 0.076 0.000 1.333 90 L HN 0.359 nan 8.230 nan 0.000 0.409 91 F N 0.863 120.811 119.950 -0.003 0.000 2.383 91 F HA 0.429 4.956 4.527 0.000 0.000 0.287 91 F C 1.473 177.273 175.800 0.000 0.000 1.069 91 F CA 0.356 58.355 58.000 -0.001 0.000 1.402 91 F CB 0.076 39.076 39.000 -0.000 0.000 1.116 91 F HN 0.475 nan 8.300 nan 0.000 0.549 92 G N 0.084 109.000 108.800 0.194 0.000 2.377 92 G HA2 0.444 4.404 3.960 0.000 0.000 0.299 92 G HA3 0.444 4.404 3.960 0.000 0.000 0.299 92 G C -0.538 174.401 174.900 0.065 0.000 1.150 92 G CA -0.251 44.910 45.100 0.101 0.000 0.847 92 G HN 0.081 nan 8.290 nan 0.000 0.501 93 S N 0.316 116.040 115.700 0.041 0.000 2.687 93 S HA 0.584 5.054 4.470 0.000 0.000 0.283 93 S C -0.135 174.488 174.600 0.038 0.000 1.170 93 S CA -0.605 57.613 58.200 0.029 0.000 1.008 93 S CB 1.319 64.528 63.200 0.015 0.000 1.026 93 S HN 0.381 nan 8.310 nan 0.000 0.541 94 I N 1.506 122.098 120.570 0.038 0.000 2.441 94 I HA 0.661 4.831 4.170 0.000 0.000 0.295 94 I C 0.720 176.876 176.117 0.066 0.000 0.994 94 I CA -0.015 61.325 61.300 0.067 0.000 1.144 94 I CB 1.069 39.124 38.000 0.092 0.000 1.314 94 I HN 0.838 nan 8.210 nan 0.000 0.445 95 G N 2.649 111.492 108.800 0.071 0.000 2.870 95 G HA2 0.401 4.361 3.960 0.000 0.000 0.299 95 G HA3 0.401 4.361 3.960 0.000 0.000 0.299 95 G C 0.637 175.571 174.900 0.057 0.000 1.324 95 G CA 0.419 45.553 45.100 0.056 0.000 0.808 95 G HN 0.543 nan 8.290 nan 0.000 0.535 96 T N -1.470 113.107 114.554 0.038 0.000 2.674 96 T HA -0.134 4.216 4.350 0.000 0.000 0.265 96 T C 2.133 176.859 174.700 0.043 0.000 1.039 96 T CA 1.728 63.846 62.100 0.031 0.000 1.150 96 T CB -0.303 68.573 68.868 0.012 0.000 0.864 96 T HN 0.461 nan 8.240 nan 0.000 0.427 97 R N 1.782 122.306 120.500 0.040 0.000 2.147 97 R HA -0.179 4.161 4.340 0.000 0.000 0.225 97 R C 2.578 178.912 176.300 0.056 0.000 1.120 97 R CA 2.485 58.613 56.100 0.046 0.000 0.891 97 R CB -0.731 29.590 30.300 0.035 0.000 0.822 97 R HN 0.727 nan 8.270 nan 0.000 0.433 98 D N 0.730 121.160 120.400 0.051 0.000 2.192 98 D HA -0.268 4.372 4.640 0.000 0.000 0.189 98 D C 1.953 178.289 176.300 0.060 0.000 1.007 98 D CA 1.756 55.787 54.000 0.052 0.000 0.859 98 D CB -0.580 40.253 40.800 0.054 0.000 0.936 98 D HN 0.262 nan 8.370 nan 0.000 0.447 99 I N 2.168 122.779 120.570 0.069 0.000 2.052 99 I HA -0.211 3.959 4.170 0.000 0.000 0.235 99 I C 2.584 178.761 176.117 0.101 0.000 1.046 99 I CA 1.436 62.776 61.300 0.067 0.000 1.308 99 I CB -1.615 36.417 38.000 0.055 0.000 1.031 99 I HN 0.114 nan 8.210 nan 0.000 0.395 100 A N -0.479 122.439 122.820 0.164 0.000 2.268 100 A HA -0.069 4.251 4.320 0.000 0.000 0.221 100 A C 1.544 179.238 177.584 0.182 0.000 1.287 100 A CA 0.850 53.078 52.037 0.319 0.000 0.902 100 A CB -0.608 18.652 19.000 0.433 0.000 0.877 100 A HN 0.480 nan 8.150 nan 0.000 0.487 101 D N -0.905 119.548 120.400 0.087 0.000 2.995 101 D HA 0.241 4.881 4.640 0.000 0.000 0.289 101 D C 1.947 178.253 176.300 0.010 0.000 1.116 101 D CA 0.946 54.975 54.000 0.047 0.000 0.994 101 D CB -0.039 40.788 40.800 0.044 0.000 1.209 101 D HN 0.169 nan 8.370 nan 0.000 0.458 102 A N 0.418 123.244 122.820 0.010 0.000 2.216 102 A HA 0.046 4.366 4.320 0.000 0.000 0.214 102 A C 1.284 178.849 177.584 -0.032 0.000 1.160 102 A CA 1.012 53.045 52.037 -0.005 0.000 0.725 102 A CB -0.639 18.365 19.000 0.007 0.000 0.784 102 A HN 0.305 nan 8.150 nan 0.000 0.472 103 V N -0.993 118.889 119.914 -0.053 0.000 2.743 103 V HA 0.338 4.458 4.120 0.000 0.000 0.356 103 V C 0.293 176.285 176.094 -0.170 0.000 1.594 103 V CA 0.385 62.615 62.300 -0.116 0.000 1.652 103 V CB -1.397 30.330 31.823 -0.159 0.000 1.389 103 V HN 0.291 nan 8.190 nan 0.000 0.514 104 T N 0.843 115.332 114.554 -0.109 0.000 2.912 104 T HA 0.830 5.180 4.350 0.000 0.000 0.288 104 T C 0.463 175.116 174.700 -0.078 0.000 1.030 104 T CA 0.328 62.366 62.100 -0.104 0.000 1.020 104 T CB 1.936 70.763 68.868 -0.068 0.000 1.056 104 T HN 0.769 nan 8.240 nan 0.000 0.480 105 A N 2.682 125.458 122.820 -0.074 0.000 3.474 105 A HA 0.828 5.148 4.320 0.000 0.000 0.159 105 A C 0.974 178.535 177.584 -0.038 0.000 1.939 105 A CA 0.058 52.063 52.037 -0.054 0.000 1.265 105 A CB -0.909 18.059 19.000 -0.053 0.000 1.818 105 A HN 1.301 nan 8.150 nan 0.000 0.767 106 A N -0.888 121.913 122.820 -0.031 0.000 2.489 106 A HA 0.452 4.772 4.320 0.000 0.000 0.289 106 A C 1.390 178.961 177.584 -0.022 0.000 1.216 106 A CA 0.530 52.554 52.037 -0.023 0.000 0.883 106 A CB -1.631 17.358 19.000 -0.019 0.000 1.110 106 A HN 2.486 nan 8.150 nan 0.000 0.523 107 G N 2.126 110.915 108.800 -0.019 0.000 2.280 107 G HA2 -0.249 3.711 3.960 0.000 0.000 0.282 107 G HA3 -0.249 3.711 3.960 0.000 0.000 0.282 107 G C 0.515 175.403 174.900 -0.019 0.000 1.000 107 G CA 0.704 45.794 45.100 -0.016 0.000 0.751 107 G HN 1.067 nan 8.290 nan 0.000 0.515 108 V N -1.008 118.890 119.914 -0.028 0.000 3.697 108 V HA 0.552 4.672 4.120 0.000 0.000 0.285 108 V C 0.649 176.724 176.094 -0.032 0.000 1.041 108 V CA -0.013 62.267 62.300 -0.033 0.000 1.045 108 V CB 1.259 33.052 31.823 -0.049 0.000 1.227 108 V HN 0.467 nan 8.190 nan 0.000 0.448 109 E N -0.491 119.689 120.200 -0.033 0.000 2.308 109 E HA 0.602 4.952 4.350 0.000 0.000 0.275 109 E C -1.723 174.862 176.600 -0.024 0.000 0.890 109 E CA -0.595 55.792 56.400 -0.022 0.000 0.754 109 E CB 2.419 32.117 29.700 -0.003 0.000 1.207 109 E HN 0.532 nan 8.360 nan 0.000 0.426 110 V N -0.633 119.273 119.914 -0.013 0.000 2.656 110 V HA 0.849 4.969 4.120 0.000 0.000 0.307 110 V C 0.031 176.234 176.094 0.182 0.000 1.051 110 V CA -1.217 61.102 62.300 0.033 0.000 0.893 110 V CB 1.543 33.240 31.823 -0.210 0.000 0.999 110 V HN 0.795 nan 8.190 nan 0.000 0.426 111 A N 3.433 126.430 122.820 0.296 0.000 2.450 111 A HA 0.440 4.760 4.320 0.000 0.000 0.255 111 A C 1.142 178.842 177.584 0.194 0.000 1.096 111 A CA 0.131 52.278 52.037 0.184 0.000 0.778 111 A CB 0.303 19.364 19.000 0.101 0.000 1.031 111 A HN 1.220 nan 8.150 nan 0.000 0.494 112 K N 1.358 121.822 120.400 0.106 0.000 2.365 112 K HA -0.011 4.309 4.320 0.000 0.000 0.199 112 K C 1.044 177.642 176.600 -0.003 0.000 1.045 112 K CA 1.733 58.066 56.287 0.078 0.000 0.962 112 K CB 0.037 32.571 32.500 0.057 0.000 0.759 112 K HN 0.367 nan 8.250 nan 0.000 0.469 113 S N 1.382 117.062 115.700 -0.034 0.000 2.607 113 S HA -0.002 4.468 4.470 0.000 0.000 0.224 113 S C -0.245 174.258 174.600 -0.161 0.000 0.969 113 S CA 0.264 58.421 58.200 -0.072 0.000 0.927 113 S CB -0.241 62.926 63.200 -0.054 0.000 0.772 113 S HN 0.347 nan 8.310 nan 0.000 0.533 114 E N 2.362 122.381 120.200 -0.301 0.000 2.167 114 E HA 0.363 4.713 4.350 0.000 0.000 0.247 114 E C -0.453 175.770 176.600 -0.628 0.000 0.961 114 E CA -0.387 55.642 56.400 -0.618 0.000 0.797 114 E CB 0.611 29.555 29.700 -1.260 0.000 1.182 114 E HN 0.236 nan 8.360 nan 0.000 0.437 115 V N -0.377 119.361 119.914 -0.293 0.000 2.876 115 V HA 0.615 4.735 4.120 0.000 0.000 0.312 115 V C -0.143 175.884 176.094 -0.112 0.000 1.085 115 V CA -1.427 60.774 62.300 -0.165 0.000 0.945 115 V CB 2.513 34.292 31.823 -0.073 0.000 1.017 115 V HN 0.430 nan 8.190 nan 0.000 0.428 116 R N 2.608 123.055 120.500 -0.088 0.000 2.868 116 R HA 0.695 5.035 4.340 0.000 0.000 0.289 116 R C -1.546 174.716 176.300 -0.064 0.000 1.443 116 R CA -0.242 55.800 56.100 -0.096 0.000 1.651 116 R CB 0.243 30.452 30.300 -0.152 0.000 1.242 116 R HN 0.881 nan 8.270 nan 0.000 0.621 117 L N 3.411 124.615 121.223 -0.033 0.000 2.372 117 L HA 0.460 4.800 4.340 0.000 0.000 0.273 117 L C -1.560 175.309 176.870 -0.001 0.000 0.989 117 L CA -1.978 52.864 54.840 0.003 0.000 0.841 117 L CB 2.036 44.121 42.059 0.042 0.000 1.225 117 L HN 0.325 nan 8.230 nan 0.000 0.414 118 P HA -0.162 nan 4.420 nan 0.000 0.213 118 P C -0.138 177.163 177.300 0.001 0.000 1.176 118 P CA 1.492 64.588 63.100 -0.006 0.000 0.919 118 P CB 0.173 31.869 31.700 -0.007 0.000 0.791 119 N N -1.462 117.243 118.700 0.008 0.000 2.948 119 N HA 0.442 5.182 4.740 0.000 0.000 0.323 119 N C 0.121 175.640 175.510 0.015 0.000 1.374 119 N CA -0.694 52.361 53.050 0.008 0.000 0.765 119 N CB -0.474 38.016 38.487 0.003 0.000 1.152 119 N HN 0.002 nan 8.380 nan 0.000 0.528 120 G N -0.686 108.120 108.800 0.011 0.000 2.372 120 G HA2 0.452 4.412 3.960 0.000 0.000 0.323 120 G HA3 0.452 4.412 3.960 0.000 0.000 0.323 120 G C -0.682 174.222 174.900 0.006 0.000 1.152 120 G CA -0.697 44.412 45.100 0.015 0.000 0.906 120 G HN 0.370 nan 8.290 nan 0.000 0.460 121 V N 4.110 124.033 119.914 0.014 0.000 2.416 121 V HA -0.016 4.104 4.120 0.000 0.000 0.260 121 V C 0.756 176.813 176.094 -0.061 0.000 1.018 121 V CA -0.213 62.057 62.300 -0.049 0.000 1.120 121 V CB -1.119 30.671 31.823 -0.055 0.000 1.081 121 V HN 0.472 nan 8.190 nan 0.000 0.474 122 L N 4.860 126.046 121.223 -0.061 0.000 2.456 122 L HA 0.191 4.531 4.340 0.000 0.000 0.266 122 L C 1.153 177.991 176.870 -0.052 0.000 1.258 122 L CA 0.374 55.188 54.840 -0.044 0.000 0.823 122 L CB -0.145 41.893 42.059 -0.036 0.000 1.100 122 L HN 0.455 nan 8.230 nan 0.000 0.531 123 R N 0.121 120.605 120.500 -0.027 0.000 2.419 123 R HA 0.219 4.559 4.340 0.000 0.000 0.305 123 R C -0.219 176.070 176.300 -0.018 0.000 1.242 123 R CA 0.007 56.098 56.100 -0.015 0.000 1.105 123 R CB 0.073 30.380 30.300 0.012 0.000 1.116 123 R HN 0.771 nan 8.270 nan 0.000 0.523 124 T N -0.968 113.562 114.554 -0.039 0.000 3.257 124 T HA 0.188 4.538 4.350 0.000 0.000 0.176 124 T C 0.740 175.424 174.700 -0.028 0.000 0.892 124 T CA 0.275 62.353 62.100 -0.036 0.000 1.147 124 T CB 0.617 69.452 68.868 -0.056 0.000 1.840 124 T HN 0.498 nan 8.240 nan 0.000 0.375 125 T N -0.592 113.937 114.554 -0.043 0.000 5.285 125 T HA 0.044 4.394 4.350 0.000 0.000 0.266 125 T C 0.733 175.426 174.700 -0.013 0.000 2.219 125 T CA 0.341 62.428 62.100 -0.020 0.000 3.806 125 T CB -1.525 67.339 68.868 -0.007 0.000 0.172 125 T HN 0.702 nan 8.240 nan 0.000 0.478 126 G N 1.498 110.286 108.800 -0.019 0.000 2.818 126 G HA2 0.212 4.172 3.960 0.000 0.000 0.235 126 G HA3 0.212 4.172 3.960 0.000 0.000 0.235 126 G C -0.124 174.788 174.900 0.020 0.000 1.244 126 G CA 0.156 45.253 45.100 -0.004 0.000 0.853 126 G HN 0.581 nan 8.290 nan 0.000 0.596 127 E N 0.223 120.444 120.200 0.034 0.000 2.924 127 E HA -0.155 4.195 4.350 0.000 0.000 0.236 127 E C -0.371 176.298 176.600 0.114 0.000 1.028 127 E CA 0.008 56.444 56.400 0.061 0.000 0.952 127 E CB -0.053 29.672 29.700 0.042 0.000 0.918 127 E HN 0.455 nan 8.360 nan 0.000 0.536 128 H N 4.674 123.748 119.070 0.007 0.000 2.846 128 H HA 0.106 4.662 4.556 -0.000 0.000 0.278 128 H C -0.210 175.124 175.328 0.010 0.000 1.117 128 H CA -0.268 55.786 56.048 0.009 0.000 1.406 128 H CB 0.459 30.228 29.762 0.013 0.000 1.445 128 H HN 0.531 nan 8.280 nan 0.000 0.469 129 E N 4.950 125.242 120.200 0.153 0.000 2.422 129 E HA 0.077 4.427 4.350 0.000 0.000 0.267 129 E C -0.192 176.348 176.600 -0.100 0.000 1.466 129 E CA -0.337 56.069 56.400 0.010 0.000 1.767 129 E CB 0.016 29.736 29.700 0.033 0.000 1.471 129 E HN 0.402 nan 8.360 nan 0.000 0.446 130 V N 0.935 120.635 119.914 -0.357 0.000 2.416 130 V HA -0.017 4.103 4.120 0.000 0.000 0.267 130 V C 0.501 176.518 176.094 -0.130 0.000 1.007 130 V CA -0.170 61.897 62.300 -0.389 0.000 1.102 130 V CB 0.154 31.612 31.823 -0.608 0.000 1.035 130 V HN 0.120 nan 8.190 nan 0.000 0.473 131 S N 4.985 120.641 115.700 -0.072 0.000 2.499 131 S HA 0.388 4.858 4.470 0.000 0.000 0.275 131 S C -0.145 174.487 174.600 0.054 0.000 1.257 131 S CA -0.338 57.856 58.200 -0.010 0.000 1.050 131 S CB 0.522 63.679 63.200 -0.073 0.000 0.937 131 S HN 0.688 nan 8.310 nan 0.000 0.490 132 F N 4.347 124.282 119.950 -0.025 0.000 2.662 132 F HA 0.120 4.647 4.527 0.000 0.000 0.365 132 F C 1.018 176.854 175.800 0.060 0.000 1.222 132 F CA -0.407 57.596 58.000 0.004 0.000 1.315 132 F CB -0.159 38.845 39.000 0.006 0.000 1.711 132 F HN 0.460 nan 8.300 nan 0.000 0.651 133 Q N 4.121 123.844 119.800 -0.129 0.000 2.337 133 Q HA 0.011 4.351 4.340 0.000 0.000 0.255 133 Q C 0.621 176.508 176.000 -0.189 0.000 1.205 133 Q CA 0.261 56.053 55.803 -0.018 0.000 0.902 133 Q CB 0.786 29.513 28.738 -0.019 0.000 1.433 133 Q HN 0.672 nan 8.270 nan 0.000 0.471 134 V N 4.851 124.688 119.914 -0.128 0.000 2.465 134 V HA 0.089 4.209 4.120 0.000 0.000 0.230 134 V C 0.254 176.302 176.094 -0.076 0.000 1.084 134 V CA 0.669 62.841 62.300 -0.214 0.000 1.092 134 V CB -0.178 31.571 31.823 -0.122 0.000 0.730 134 V HN 0.891 nan 8.190 nan 0.000 0.491 135 H N -0.045 119.000 119.070 -0.042 0.000 2.562 135 H HA 0.272 4.828 4.556 -0.000 0.000 0.352 135 H C 1.584 176.852 175.328 -0.101 0.000 1.125 135 H CA 0.454 56.458 56.048 -0.074 0.000 1.379 135 H CB 1.560 31.262 29.762 -0.100 0.000 1.464 135 H HN 0.439 nan 8.280 nan 0.000 0.563 136 S N 2.110 117.878 115.700 0.114 0.000 2.393 136 S HA -0.328 4.142 4.470 0.000 0.000 0.235 136 S C 1.778 176.309 174.600 -0.114 0.000 1.061 136 S CA 2.249 60.476 58.200 0.044 0.000 1.129 136 S CB -0.190 63.022 63.200 0.020 0.000 1.011 136 S HN 0.836 nan 8.310 nan 0.000 0.436 137 E N 0.160 120.180 120.200 -0.300 0.000 2.431 137 E HA 0.090 4.440 4.350 0.000 0.000 0.200 137 E C 0.123 176.158 176.600 -0.941 0.000 0.995 137 E CA 0.121 56.181 56.400 -0.568 0.000 0.915 137 E CB 0.125 29.649 29.700 -0.293 0.000 0.930 137 E HN 0.275 nan 8.360 nan 0.000 0.496 138 V N 2.720 122.286 119.914 -0.579 0.000 2.192 138 V HA 0.366 4.486 4.120 0.000 0.000 0.264 138 V C -0.889 175.081 176.094 -0.205 0.000 1.155 138 V CA -0.850 61.229 62.300 -0.369 0.000 1.005 138 V CB -1.497 30.271 31.823 -0.093 0.000 1.201 138 V HN 0.180 nan 8.190 nan 0.000 0.468 139 F N 0.836 120.828 119.950 0.070 0.000 2.483 139 F HA 0.990 5.517 4.527 -0.000 0.000 0.329 139 F C 0.395 176.246 175.800 0.085 0.000 1.064 139 F CA -1.868 56.166 58.000 0.056 0.000 0.986 139 F CB 0.853 39.862 39.000 0.016 0.000 1.218 139 F HN 0.326 nan 8.300 nan 0.000 0.484 140 A N 1.035 124.087 122.820 0.387 0.000 2.452 140 A HA 0.950 5.270 4.320 0.000 0.000 0.285 140 A C -1.104 176.614 177.584 0.223 0.000 1.209 140 A CA -0.951 51.264 52.037 0.298 0.000 0.940 140 A CB 0.920 20.112 19.000 0.320 0.000 1.440 140 A HN 0.728 nan 8.150 nan 0.000 0.480 141 K N -0.802 119.689 120.400 0.151 0.000 2.482 141 K HA 0.650 4.971 4.320 0.000 0.000 0.251 141 K C -1.050 175.582 176.600 0.053 0.000 0.936 141 K CA -0.325 56.012 56.287 0.084 0.000 0.791 141 K CB 1.960 34.491 32.500 0.051 0.000 1.213 141 K HN 0.530 nan 8.250 nan 0.000 0.428 142 V N 1.037 120.970 119.914 0.031 0.000 3.103 142 V HA 0.638 4.758 4.120 0.000 0.000 0.311 142 V C -0.513 175.559 176.094 -0.037 0.000 1.322 142 V CA -1.045 61.251 62.300 -0.007 0.000 1.063 142 V CB 1.385 33.198 31.823 -0.017 0.000 1.090 142 V HN 0.755 nan 8.190 nan 0.000 0.462 143 I N -1.775 118.767 120.570 -0.045 0.000 3.580 143 I HA 0.983 5.153 4.170 0.000 0.000 0.296 143 I C -0.856 175.232 176.117 -0.049 0.000 1.146 143 I CA -1.272 59.998 61.300 -0.051 0.000 1.051 143 I CB 2.009 40.005 38.000 -0.007 0.000 1.364 143 I HN 0.345 nan 8.210 nan 0.000 0.482 144 V N 0.992 120.916 119.914 0.015 0.000 2.924 144 V HA 0.406 4.526 4.120 0.000 0.000 0.300 144 V C -1.657 174.498 176.094 0.101 0.000 1.227 144 V CA -0.526 61.816 62.300 0.071 0.000 0.954 144 V CB 2.140 34.052 31.823 0.149 0.000 1.055 144 V HN 0.826 nan 8.190 nan 0.000 0.429 145 N N 2.971 121.710 118.700 0.066 0.000 2.800 145 N HA 0.498 5.238 4.740 0.000 0.000 0.240 145 N C -0.626 174.911 175.510 0.044 0.000 1.096 145 N CA -0.250 52.831 53.050 0.050 0.000 0.877 145 N CB 1.626 40.130 38.487 0.029 0.000 1.138 145 N HN 0.395 nan 8.380 nan 0.000 0.509 146 V N 0.967 120.910 119.914 0.048 0.000 2.686 146 V HA 0.495 4.615 4.120 0.000 0.000 0.295 146 V C 1.009 177.113 176.094 0.016 0.000 1.057 146 V CA -0.302 62.018 62.300 0.033 0.000 1.012 146 V CB 1.109 32.949 31.823 0.028 0.000 1.006 146 V HN 0.428 nan 8.190 nan 0.000 0.477 147 V N 0.264 120.183 119.914 0.009 0.000 6.343 147 V HA 0.897 5.017 4.120 0.000 0.000 0.061 147 V C 0.103 176.186 176.094 -0.019 0.000 0.815 147 V CA 0.316 62.613 62.300 -0.005 0.000 1.064 147 V CB 0.168 31.986 31.823 -0.008 0.000 1.936 147 V HN 1.133 nan 8.190 nan 0.000 0.577 148 A N 0.541 123.342 122.820 -0.031 0.000 4.834 148 A HA 0.909 5.229 4.320 0.000 0.000 0.203 148 A C -0.997 176.553 177.584 -0.056 0.000 0.816 148 A CA 0.390 52.388 52.037 -0.064 0.000 0.730 148 A CB 0.703 19.645 19.000 -0.097 0.000 1.852 148 A HN 1.091 nan 8.150 nan 0.000 0.922 149 E N 0.000 120.152 120.200 -0.079 0.000 2.725 149 E HA 0.000 4.350 4.350 0.000 0.000 0.291 149 E CA 0.000 56.366 56.400 -0.056 0.000 0.976 149 E CB 0.000 29.666 29.700 -0.058 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440