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 2z7y_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.019 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 T N -1.539 113.032 114.554 0.029 0.000 3.022 2 T HA 0.363 4.873 4.350 0.267 0.000 0.250 2 T C 0.451 175.190 174.700 0.065 0.000 1.060 2 T CA 0.575 62.700 62.100 0.042 0.000 1.013 2 T CB -0.189 68.700 68.868 0.036 0.000 0.982 2 T HN 0.585 nan 8.240 nan 0.000 0.508 3 K N 0.648 121.089 120.400 0.069 0.000 2.422 3 K HA 0.805 5.286 4.320 0.267 0.000 0.251 3 K C -1.325 175.344 176.600 0.115 0.000 0.933 3 K CA -0.891 55.461 56.287 0.108 0.000 0.798 3 K CB 2.624 35.181 32.500 0.096 0.000 1.238 3 K HN 0.221 nan 8.250 nan 0.000 0.428 4 A N 1.220 124.157 122.820 0.196 0.000 2.569 4 A HA 0.845 5.325 4.320 0.267 0.000 0.290 4 A C -1.656 176.141 177.584 0.355 0.000 1.136 4 A CA -0.737 51.403 52.037 0.171 0.000 0.710 4 A CB 2.081 21.066 19.000 -0.025 0.000 1.303 4 A HN 0.409 nan 8.150 nan 0.000 0.413 5 V N -0.898 119.176 119.914 0.266 0.000 3.147 5 V HA 0.709 4.990 4.120 0.267 0.000 0.306 5 V C -1.557 174.653 176.094 0.195 0.000 1.209 5 V CA -0.239 62.209 62.300 0.247 0.000 1.023 5 V CB 1.850 33.755 31.823 0.137 0.000 1.059 5 V HN 1.788 nan 8.190 nan 0.000 0.435 6 C N 4.873 124.268 119.300 0.157 0.000 2.642 6 C HA 0.760 5.380 4.460 0.267 0.000 0.344 6 C C -1.047 173.963 174.990 0.033 0.000 1.110 6 C CA -0.307 58.785 59.018 0.123 0.000 1.298 6 C CB 0.855 28.745 27.740 0.250 0.000 1.827 6 C HN 0.838 nan 8.230 nan 0.000 0.467 7 V N 7.440 127.364 119.914 0.016 0.000 2.347 7 V HA 0.386 4.666 4.120 0.267 0.000 0.280 7 V C 0.083 176.180 176.094 0.004 0.000 1.021 7 V CA -0.251 62.047 62.300 -0.004 0.000 0.847 7 V CB 1.284 33.103 31.823 -0.006 0.000 0.990 7 V HN 0.745 nan 8.190 nan 0.000 0.444 8 L N 5.931 127.156 121.223 0.003 0.000 2.305 8 L HA 0.560 5.061 4.340 0.267 0.000 0.281 8 L C 0.097 176.959 176.870 -0.013 0.000 1.085 8 L CA -0.111 54.730 54.840 0.003 0.000 0.813 8 L CB 0.638 42.706 42.059 0.015 0.000 1.157 8 L HN 0.576 nan 8.230 nan 0.000 0.436 9 K N 1.546 121.935 120.400 -0.018 0.000 2.508 9 K HA 0.822 5.303 4.320 0.267 0.000 0.260 9 K C -0.434 176.149 176.600 -0.028 0.000 0.949 9 K CA -0.723 55.551 56.287 -0.022 0.000 0.834 9 K CB 2.623 35.114 32.500 -0.016 0.000 1.365 9 K HN 0.712 nan 8.250 nan 0.000 0.437 10 G N -0.117 108.667 108.800 -0.027 0.000 2.782 10 G HA2 0.173 4.293 3.960 0.267 0.000 0.304 10 G HA3 0.173 4.293 3.960 0.267 0.000 0.304 10 G C -0.859 174.028 174.900 -0.022 0.000 1.315 10 G CA -0.480 44.602 45.100 -0.029 0.000 0.791 10 G HN 0.499 nan 8.290 nan 0.000 0.519 11 D N -0.322 120.066 120.400 -0.019 0.000 2.340 11 D HA 0.209 5.010 4.640 0.267 0.000 0.220 11 D C 1.307 177.600 176.300 -0.012 0.000 1.039 11 D CA 0.896 54.888 54.000 -0.013 0.000 0.866 11 D CB 0.747 41.542 40.800 -0.010 0.000 0.913 11 D HN 0.471 nan 8.370 nan 0.000 0.523 12 G N 0.794 109.584 108.800 -0.016 0.000 3.119 12 G HA2 0.342 4.462 3.960 0.267 0.000 0.206 12 G HA3 0.342 4.462 3.960 0.267 0.000 0.206 12 G C -1.655 173.234 174.900 -0.019 0.000 1.313 12 G CA -0.611 44.480 45.100 -0.015 0.000 1.010 12 G HN -0.132 nan 8.290 nan 0.000 0.578 13 P HA 0.086 nan 4.420 nan 0.000 0.236 13 P C 0.384 177.663 177.300 -0.035 0.000 1.177 13 P CA 0.115 63.201 63.100 -0.024 0.000 0.773 13 P CB 0.191 31.879 31.700 -0.020 0.000 0.878 14 V N 2.810 122.697 119.914 -0.045 0.000 2.585 14 V HA 0.068 4.349 4.120 0.267 0.000 0.296 14 V C 0.679 176.743 176.094 -0.050 0.000 1.035 14 V CA 0.465 62.728 62.300 -0.062 0.000 1.084 14 V CB 0.085 31.858 31.823 -0.084 0.000 0.953 14 V HN 0.347 nan 8.190 nan 0.000 0.483 15 Q N 3.704 123.474 119.800 -0.050 0.000 2.590 15 Q HA 0.857 5.357 4.340 0.267 0.000 0.295 15 Q C -0.513 175.461 176.000 -0.043 0.000 0.973 15 Q CA -0.808 54.972 55.803 -0.038 0.000 0.768 15 Q CB 2.719 31.439 28.738 -0.029 0.000 1.479 15 Q HN 0.890 nan 8.270 nan 0.000 0.419 16 G N -0.103 108.676 108.800 -0.035 0.000 2.338 16 G HA2 0.485 4.605 3.960 0.267 0.000 0.295 16 G HA3 0.485 4.605 3.960 0.267 0.000 0.295 16 G C -1.647 173.226 174.900 -0.046 0.000 1.461 16 G CA -0.482 44.592 45.100 -0.043 0.000 0.817 16 G HN 0.511 nan 8.290 nan 0.000 0.556 17 T N 1.259 115.767 114.554 -0.076 0.000 2.881 17 T HA 0.574 5.084 4.350 0.267 0.000 0.291 17 T C -0.399 174.152 174.700 -0.247 0.000 0.990 17 T CA -0.420 61.592 62.100 -0.148 0.000 0.976 17 T CB 1.049 69.828 68.868 -0.149 0.000 0.970 17 T HN 0.456 nan 8.240 nan 0.000 0.438 18 I N 3.450 123.862 120.570 -0.263 0.000 2.404 18 I HA 0.430 4.760 4.170 0.267 0.000 0.293 18 I C -0.103 175.708 176.117 -0.511 0.000 0.992 18 I CA -0.775 60.333 61.300 -0.320 0.000 1.149 18 I CB 1.410 39.323 38.000 -0.145 0.000 1.315 18 I HN 0.699 nan 8.210 nan 0.000 0.446 19 H N 5.409 124.306 119.070 -0.288 0.000 2.492 19 H HA 0.641 5.354 4.556 0.261 0.000 0.345 19 H C -1.191 173.914 175.328 -0.372 0.000 1.136 19 H CA -0.289 55.659 56.048 -0.166 0.000 1.202 19 H CB 1.777 31.502 29.762 -0.062 0.000 1.524 19 H HN 0.315 nan 8.280 nan 0.000 0.506 20 F N 0.590 120.633 119.950 0.154 0.000 2.540 20 F HA 0.359 5.027 4.527 0.234 0.000 0.317 20 F C -0.065 175.786 175.800 0.085 0.000 1.104 20 F CA -0.734 57.328 58.000 0.103 0.000 0.913 20 F CB 2.086 41.127 39.000 0.068 0.000 1.170 20 F HN 0.471 nan 8.300 nan 0.000 0.450 21 E N 1.855 122.195 120.200 0.232 0.000 2.278 21 E HA 0.681 5.192 4.350 0.267 0.000 0.272 21 E C -1.441 175.232 176.600 0.121 0.000 0.890 21 E CA -0.931 55.557 56.400 0.147 0.000 0.770 21 E CB 1.809 31.564 29.700 0.092 0.000 1.212 21 E HN 0.774 nan 8.360 nan 0.000 0.415 22 A N 4.731 127.609 122.820 0.097 0.000 2.454 22 A HA 0.308 4.788 4.320 0.267 0.000 0.260 22 A C -0.307 177.312 177.584 0.059 0.000 1.106 22 A CA 0.044 52.126 52.037 0.076 0.000 0.780 22 A CB 0.345 19.380 19.000 0.059 0.000 1.044 22 A HN 0.510 nan 8.150 nan 0.000 0.498 23 K N 3.170 123.603 120.400 0.055 0.000 2.637 23 K HA 0.503 4.984 4.320 0.267 0.000 0.248 23 K C 0.610 177.232 176.600 0.038 0.000 0.971 23 K CA 0.261 56.574 56.287 0.042 0.000 0.858 23 K CB 0.826 33.350 32.500 0.041 0.000 1.170 23 K HN 1.770 nan 8.250 nan 0.000 0.443 24 G N 3.798 112.616 108.800 0.031 0.000 2.583 24 G HA2 -0.356 3.764 3.960 0.267 0.000 0.292 24 G HA3 -0.356 3.764 3.960 0.267 0.000 0.292 24 G C 0.020 174.939 174.900 0.031 0.000 1.203 24 G CA 0.637 45.753 45.100 0.027 0.000 0.987 24 G HN 0.853 nan 8.290 nan 0.000 0.554 25 D N 1.277 121.696 120.400 0.032 0.000 2.491 25 D HA 0.358 5.158 4.640 0.267 0.000 0.228 25 D C 1.038 177.366 176.300 0.047 0.000 1.183 25 D CA 1.075 55.097 54.000 0.036 0.000 0.827 25 D CB -0.492 40.327 40.800 0.031 0.000 0.989 25 D HN 0.985 nan 8.370 nan 0.000 0.494 26 T N -3.394 111.191 114.554 0.052 0.000 2.888 26 T HA 0.678 5.188 4.350 0.267 0.000 0.288 26 T C -0.585 174.163 174.700 0.081 0.000 1.063 26 T CA -0.814 61.325 62.100 0.065 0.000 1.010 26 T CB 1.951 70.853 68.868 0.058 0.000 1.214 26 T HN -0.141 nan 8.240 nan 0.000 0.533 27 V N 1.331 121.307 119.914 0.103 0.000 2.531 27 V HA 0.505 4.785 4.120 0.267 0.000 0.301 27 V C -0.449 175.726 176.094 0.134 0.000 1.034 27 V CA -0.851 61.532 62.300 0.139 0.000 0.865 27 V CB 1.860 33.799 31.823 0.193 0.000 0.995 27 V HN 0.892 nan 8.190 nan 0.000 0.424 28 V N 5.859 125.843 119.914 0.117 0.000 2.385 28 V HA 0.366 4.646 4.120 0.267 0.000 0.269 28 V C -0.034 176.099 176.094 0.064 0.000 1.043 28 V CA -0.400 61.948 62.300 0.080 0.000 0.906 28 V CB 1.602 33.459 31.823 0.055 0.000 0.995 28 V HN 0.616 nan 8.190 nan 0.000 0.467 29 V N 5.420 125.350 119.914 0.027 0.000 2.370 29 V HA 0.640 4.920 4.120 0.267 0.000 0.283 29 V C 0.412 176.458 176.094 -0.081 0.000 1.023 29 V CA -0.221 62.020 62.300 -0.098 0.000 0.857 29 V CB 1.473 33.275 31.823 -0.034 0.000 0.985 29 V HN 1.041 nan 8.190 nan 0.000 0.443 30 T N 1.239 115.729 114.554 -0.107 0.000 2.831 30 T HA 1.003 5.514 4.350 0.267 0.000 0.287 30 T C 0.084 174.774 174.700 -0.016 0.000 1.070 30 T CA -0.158 61.920 62.100 -0.036 0.000 1.010 30 T CB 2.145 71.017 68.868 0.008 0.000 1.264 30 T HN 1.675 nan 8.240 nan 0.000 0.532 31 G N 0.177 108.993 108.800 0.027 0.000 2.298 31 G HA2 0.439 4.559 3.960 0.267 0.000 0.309 31 G HA3 0.439 4.559 3.960 0.267 0.000 0.309 31 G C -0.588 174.286 174.900 -0.044 0.000 1.279 31 G CA 0.106 45.225 45.100 0.032 0.000 1.042 31 G HN 2.184 nan 8.290 nan 0.000 0.480 32 S N -1.424 114.237 115.700 -0.065 0.000 2.570 32 S HA 0.813 5.444 4.470 0.267 0.000 0.270 32 S C -1.117 173.425 174.600 -0.097 0.000 1.149 32 S CA -0.642 57.508 58.200 -0.084 0.000 0.837 32 S CB 1.964 65.135 63.200 -0.049 0.000 1.124 32 S HN 1.320 nan 8.310 nan 0.000 0.465 33 I N 1.959 122.461 120.570 -0.113 0.000 2.533 33 I HA 0.564 4.894 4.170 0.267 0.000 0.290 33 I C -0.103 175.956 176.117 -0.095 0.000 1.056 33 I CA -0.568 60.667 61.300 -0.109 0.000 1.057 33 I CB 2.640 40.549 38.000 -0.151 0.000 1.240 33 I HN 0.979 nan 8.210 nan 0.000 0.423 34 T N 0.289 114.796 114.554 -0.078 0.000 2.926 34 T HA 0.694 5.204 4.350 0.267 0.000 0.289 34 T C 0.751 175.408 174.700 -0.072 0.000 1.054 34 T CA -0.095 61.966 62.100 -0.066 0.000 1.015 34 T CB 1.799 70.641 68.868 -0.045 0.000 1.167 34 T HN 1.120 nan 8.240 nan 0.000 0.526 35 G N 0.234 108.998 108.800 -0.059 0.000 2.148 35 G HA2 -0.183 3.937 3.960 0.267 0.000 0.254 35 G HA3 -0.183 3.937 3.960 0.267 0.000 0.254 35 G C -0.099 174.755 174.900 -0.076 0.000 0.981 35 G CA 0.268 45.334 45.100 -0.055 0.000 0.670 35 G HN 0.860 nan 8.290 nan 0.000 0.528 36 L N 1.189 122.347 121.223 -0.108 0.000 2.421 36 L HA 0.593 5.093 4.340 0.267 0.000 0.263 36 L C 1.478 178.338 176.870 -0.017 0.000 1.122 36 L CA -0.340 54.396 54.840 -0.173 0.000 0.804 36 L CB 1.036 42.888 42.059 -0.345 0.000 1.150 36 L HN 0.322 nan 8.230 nan 0.000 0.457 37 T N -1.907 112.705 114.554 0.097 0.000 2.899 37 T HA 0.139 4.650 4.350 0.267 0.000 0.295 37 T C -0.031 174.802 174.700 0.222 0.000 1.033 37 T CA -0.811 61.384 62.100 0.159 0.000 1.084 37 T CB 1.084 70.061 68.868 0.182 0.000 0.979 37 T HN 0.615 nan 8.240 nan 0.000 0.532 38 E N 0.678 120.944 120.200 0.110 0.000 2.442 38 E HA 0.387 4.897 4.350 0.267 0.000 0.262 38 E C 0.785 177.421 176.600 0.060 0.000 1.004 38 E CA 0.840 57.287 56.400 0.079 0.000 0.928 38 E CB -0.419 29.303 29.700 0.037 0.000 0.937 38 E HN 1.153 nan 8.360 nan 0.000 0.446 39 G N 3.541 112.365 108.800 0.040 0.000 2.483 39 G HA2 -0.168 3.952 3.960 0.267 0.000 0.521 39 G HA3 -0.168 3.952 3.960 0.267 0.000 0.521 39 G C -1.253 173.604 174.900 -0.072 0.000 1.278 39 G CA -0.437 44.644 45.100 -0.032 0.000 0.965 39 G HN 0.624 nan 8.290 nan 0.000 0.504 40 D N 0.660 120.976 120.400 -0.140 0.000 2.345 40 D HA 0.600 5.401 4.640 0.267 0.000 0.247 40 D C 0.184 176.278 176.300 -0.345 0.000 1.108 40 D CA 0.698 54.620 54.000 -0.130 0.000 0.894 40 D CB 0.652 41.414 40.800 -0.063 0.000 1.203 40 D HN 0.514 nan 8.370 nan 0.000 0.430 41 H N -0.745 118.340 119.070 0.026 0.000 2.782 41 H HA 0.485 5.198 4.556 0.261 0.000 0.347 41 H C 0.469 175.846 175.328 0.082 0.000 1.038 41 H CA -0.839 55.245 56.048 0.060 0.000 1.255 41 H CB 1.641 31.428 29.762 0.042 0.000 1.623 41 H HN 0.412 nan 8.280 nan 0.000 0.525 42 G N 1.653 110.580 108.800 0.210 0.000 2.414 42 G HA2 0.193 4.314 3.960 0.267 0.000 0.236 42 G HA3 0.193 4.314 3.960 0.267 0.000 0.236 42 G C -0.972 173.966 174.900 0.063 0.000 1.293 42 G CA 0.198 45.347 45.100 0.081 0.000 0.869 42 G HN 0.425 nan 8.290 nan 0.000 0.556 43 F N 2.819 122.507 119.950 -0.438 0.000 2.659 43 F HA 0.501 5.072 4.527 0.073 0.000 0.342 43 F C -0.386 175.210 175.800 -0.341 0.000 1.168 43 F CA -1.034 56.804 58.000 -0.270 0.000 1.003 43 F CB 1.063 40.018 39.000 -0.074 0.000 1.267 43 F HN 0.647 nan 8.300 nan 0.000 0.463 44 H N 2.520 121.547 119.070 -0.072 0.000 2.946 44 H HA 0.704 5.417 4.556 0.263 0.000 0.365 44 H C -1.274 173.997 175.328 -0.096 0.000 1.197 44 H CA -1.453 54.506 56.048 -0.149 0.000 1.131 44 H CB 1.899 31.481 29.762 -0.301 0.000 1.849 44 H HN 0.201 nan 8.280 nan 0.000 0.555 45 V N 2.302 122.254 119.914 0.063 0.000 2.407 45 V HA 0.138 4.418 4.120 0.267 0.000 0.278 45 V C 0.079 176.237 176.094 0.106 0.000 1.037 45 V CA -0.433 61.905 62.300 0.063 0.000 0.900 45 V CB 0.387 32.233 31.823 0.038 0.000 0.983 45 V HN 0.703 nan 8.190 nan 0.000 0.459 46 H N 2.778 121.848 119.070 -0.000 0.000 2.525 46 H HA 0.222 4.933 4.556 0.258 0.000 0.340 46 H C 0.675 175.946 175.328 -0.095 0.000 1.168 46 H CA -0.462 55.603 56.048 0.030 0.000 1.247 46 H CB 2.229 32.035 29.762 0.072 0.000 1.568 46 H HN 0.682 nan 8.280 nan 0.000 0.536 47 Q N 1.732 121.472 119.800 -0.100 0.000 2.077 47 Q HA -0.127 4.373 4.340 0.267 0.000 0.206 47 Q C -0.439 175.197 176.000 -0.608 0.000 0.989 47 Q CA 1.629 57.167 55.803 -0.442 0.000 0.853 47 Q CB 0.203 28.474 28.738 -0.778 0.000 0.907 47 Q HN 0.326 nan 8.270 nan 0.000 0.418 48 F N -1.257 118.705 119.950 0.020 0.000 2.450 48 F HA 0.437 5.129 4.527 0.274 0.000 0.332 48 F C 0.853 176.637 175.800 -0.026 0.000 1.093 48 F CA -0.849 57.143 58.000 -0.013 0.000 1.003 48 F CB 1.498 40.504 39.000 0.010 0.000 1.151 48 F HN -0.082 nan 8.300 nan 0.000 0.474 49 G N 1.141 110.027 108.800 0.143 0.000 3.741 49 G HA2 0.103 4.223 3.960 0.267 0.000 0.263 49 G HA3 0.103 4.223 3.960 0.267 0.000 0.263 49 G C -0.844 174.094 174.900 0.064 0.000 1.175 49 G CA -0.156 44.977 45.100 0.055 0.000 1.642 49 G HN 0.501 nan 8.290 nan 0.000 0.644 50 D N 0.450 120.906 120.400 0.095 0.000 2.414 50 D HA 0.129 4.930 4.640 0.267 0.000 0.232 50 D C 0.065 176.384 176.300 0.031 0.000 1.070 50 D CA -0.661 53.368 54.000 0.048 0.000 0.839 50 D CB 1.176 41.995 40.800 0.031 0.000 1.079 50 D HN 0.097 nan 8.370 nan 0.000 0.521 51 N N 1.999 120.706 118.700 0.011 0.000 2.321 51 N HA -0.021 4.879 4.740 0.267 0.000 0.242 51 N C 1.174 176.682 175.510 -0.004 0.000 1.141 51 N CA 0.124 53.175 53.050 0.002 0.000 0.864 51 N CB 0.304 38.789 38.487 -0.003 0.000 1.100 51 N HN 0.362 nan 8.380 nan 0.000 0.510 52 T N -3.026 111.524 114.554 -0.006 0.000 2.995 52 T HA -0.083 4.427 4.350 0.267 0.000 0.269 52 T C 0.915 175.610 174.700 -0.009 0.000 1.091 52 T CA 0.795 62.889 62.100 -0.011 0.000 1.128 52 T CB -0.033 68.824 68.868 -0.018 0.000 0.891 52 T HN 0.250 nan 8.240 nan 0.000 0.492 53 Q N 0.590 120.387 119.800 -0.005 0.000 2.928 53 Q HA 0.470 4.971 4.340 0.267 0.000 0.353 53 Q C 0.738 176.737 176.000 -0.002 0.000 0.870 53 Q CA -0.023 55.778 55.803 -0.003 0.000 0.963 53 Q CB 0.007 28.745 28.738 -0.001 0.000 1.419 53 Q HN 0.602 nan 8.270 nan 0.000 0.396 54 G N 0.330 109.126 108.800 -0.006 0.000 2.596 54 G HA2 -0.382 3.738 3.960 0.267 0.000 0.295 54 G HA3 -0.382 3.738 3.960 0.267 0.000 0.295 54 G C 0.647 175.537 174.900 -0.017 0.000 1.240 54 G CA 0.153 45.246 45.100 -0.012 0.000 0.985 54 G HN 0.557 nan 8.290 nan 0.000 0.555 55 c N 0.564 119.146 118.600 -0.030 0.000 2.618 55 c HA 0.289 5.019 4.570 0.267 0.000 0.264 55 c C 2.988 177.059 174.090 -0.032 0.000 1.334 55 c CA 1.370 57.666 56.329 -0.055 0.000 1.731 55 c CB -1.288 41.158 42.510 -0.106 0.000 1.852 55 c HN 0.798 nan 8.230 nan 0.000 0.566 56 T N 1.691 116.245 114.554 0.000 0.000 2.821 56 T HA -0.132 4.378 4.350 0.267 0.000 0.267 56 T C 1.917 176.654 174.700 0.062 0.000 1.046 56 T CA 1.979 64.099 62.100 0.033 0.000 1.139 56 T CB -0.301 68.585 68.868 0.030 0.000 0.871 56 T HN 0.741 nan 8.240 nan 0.000 0.454 57 S N 1.534 117.263 115.700 0.047 0.000 2.595 57 S HA 0.209 4.839 4.470 0.267 0.000 0.235 57 S C 2.106 176.788 174.600 0.138 0.000 0.974 57 S CA 0.458 58.695 58.200 0.062 0.000 0.942 57 S CB -0.382 62.831 63.200 0.020 0.000 0.766 57 S HN 0.495 nan 8.310 nan 0.000 0.536 58 A N 1.401 124.307 122.820 0.144 0.000 2.168 58 A HA 0.507 4.987 4.320 0.267 0.000 0.215 58 A C 1.578 179.373 177.584 0.352 0.000 1.152 58 A CA 0.627 52.790 52.037 0.210 0.000 0.716 58 A CB -1.211 17.837 19.000 0.080 0.000 0.794 58 A HN 1.354 nan 8.150 nan 0.000 0.465 59 G N -0.636 108.373 108.800 0.348 0.000 2.642 59 G HA2 -0.171 3.949 3.960 0.267 0.000 0.231 59 G HA3 -0.171 3.949 3.960 0.267 0.000 0.231 59 G C -2.486 172.607 174.900 0.321 0.000 1.338 59 G CA -0.203 45.117 45.100 0.366 0.000 0.883 59 G HN 0.513 nan 8.290 nan 0.000 0.570 60 P HA 0.263 nan 4.420 nan 0.000 0.279 60 P C -0.115 177.088 177.300 -0.163 0.000 1.282 60 P CA -0.386 62.709 63.100 -0.008 0.000 0.788 60 P CB 0.312 31.952 31.700 -0.100 0.000 1.139 61 H N -0.780 117.979 119.070 -0.517 0.000 2.928 61 H HA -0.005 4.723 4.556 0.287 0.000 0.338 61 H C 0.096 175.207 175.328 -0.363 0.000 1.047 61 H CA -0.585 55.112 56.048 -0.585 0.000 1.435 61 H CB -0.035 29.449 29.762 -0.462 0.000 1.428 61 H HN 0.295 nan 8.280 nan 0.000 0.590 62 F N 3.591 123.392 119.950 -0.248 0.000 2.557 62 F HA -0.045 4.633 4.527 0.250 0.000 0.384 62 F C 0.278 175.945 175.800 -0.222 0.000 1.057 62 F CA -0.345 57.517 58.000 -0.231 0.000 1.169 62 F CB -0.122 38.780 39.000 -0.164 0.000 1.070 62 F HN 0.493 nan 8.300 nan 0.000 0.554 63 N N 7.854 126.203 118.700 -0.585 0.000 2.687 63 N HA 0.302 5.202 4.740 0.267 0.000 0.275 63 N C -2.107 173.064 175.510 -0.565 0.000 1.789 63 N CA -1.406 51.313 53.050 -0.553 0.000 0.806 63 N CB 0.547 38.749 38.487 -0.476 0.000 1.256 63 N HN 0.272 nan 8.380 nan 0.000 0.500 64 P HA -0.050 nan 4.420 nan 0.000 0.226 64 P C 0.747 177.738 177.300 -0.515 0.000 1.153 64 P CA 0.696 63.403 63.100 -0.655 0.000 0.777 64 P CB 0.601 31.750 31.700 -0.919 0.000 0.794 65 L N -0.823 120.097 121.223 -0.506 0.000 2.628 65 L HA 0.157 4.657 4.340 0.267 0.000 0.229 65 L C 0.381 177.146 176.870 -0.175 0.000 1.137 65 L CA -0.079 54.575 54.840 -0.310 0.000 0.909 65 L CB -0.489 41.392 42.059 -0.295 0.000 1.137 65 L HN -0.180 nan 8.230 nan 0.000 0.470 66 S N 0.843 116.443 115.700 -0.167 0.000 3.524 66 S HA -0.177 4.453 4.470 0.267 0.000 0.377 66 S C 0.170 174.743 174.600 -0.045 0.000 0.949 66 S CA 0.932 59.078 58.200 -0.091 0.000 1.264 66 S CB -1.147 62.010 63.200 -0.072 0.000 0.918 66 S HN 0.442 nan 8.310 nan 0.000 0.517 67 K N 0.286 120.682 120.400 -0.008 0.000 2.280 67 K HA 0.505 4.985 4.320 0.267 0.000 0.234 67 K C 0.236 176.861 176.600 0.041 0.000 1.028 67 K CA -1.057 55.226 56.287 -0.007 0.000 0.882 67 K CB 1.200 33.667 32.500 -0.055 0.000 1.194 67 K HN 0.089 nan 8.250 nan 0.000 0.458 68 K N 0.649 121.009 120.400 -0.066 0.000 2.090 68 K HA 0.121 4.601 4.320 0.267 0.000 0.250 68 K C -0.245 176.086 176.600 -0.448 0.000 1.004 68 K CA -0.495 55.724 56.287 -0.115 0.000 0.919 68 K CB 0.533 32.987 32.500 -0.075 0.000 1.045 68 K HN 0.470 nan 8.250 nan 0.000 0.471 69 H N -0.780 117.914 119.070 -0.627 0.000 2.790 69 H HA 0.311 5.026 4.556 0.264 0.000 0.358 69 H C 0.017 175.142 175.328 -0.338 0.000 1.103 69 H CA 1.106 56.712 56.048 -0.736 0.000 1.426 69 H CB 0.675 30.227 29.762 -0.349 0.000 1.424 69 H HN 0.658 nan 8.280 nan 0.000 0.599 70 G N 1.383 109.611 108.800 -0.955 0.000 2.619 70 G HA2 0.473 4.593 3.960 0.267 0.000 0.305 70 G HA3 0.473 4.593 3.960 0.267 0.000 0.305 70 G C -0.551 174.035 174.900 -0.523 0.000 1.330 70 G CA -0.496 44.282 45.100 -0.537 0.000 0.789 70 G HN 0.891 nan 8.290 nan 0.000 0.487 71 G N -0.760 107.902 108.800 -0.230 0.000 2.502 71 G HA2 0.584 4.704 3.960 0.267 0.000 0.305 71 G HA3 0.584 4.704 3.960 0.267 0.000 0.305 71 G C -0.887 173.961 174.900 -0.086 0.000 1.190 71 G CA -0.885 44.147 45.100 -0.113 0.000 0.933 71 G HN 0.370 nan 8.290 nan 0.000 0.503 72 P HA -0.073 nan 4.420 nan 0.000 0.222 72 P C 1.062 178.357 177.300 -0.007 0.000 1.147 72 P CA 1.113 64.213 63.100 0.000 0.000 0.790 72 P CB 0.344 32.072 31.700 0.046 0.000 0.780 73 K N -0.739 119.655 120.400 -0.011 0.000 2.418 73 K HA 0.039 4.520 4.320 0.267 0.000 0.195 73 K C 0.413 176.999 176.600 -0.025 0.000 1.035 73 K CA 0.186 56.467 56.287 -0.010 0.000 1.003 73 K CB -0.054 32.443 32.500 -0.004 0.000 0.793 73 K HN 0.228 nan 8.250 nan 0.000 0.494 74 D N 1.050 121.423 120.400 -0.046 0.000 2.313 74 D HA -0.019 4.782 4.640 0.267 0.000 0.247 74 D C 0.739 177.005 176.300 -0.058 0.000 1.094 74 D CA 0.087 54.053 54.000 -0.057 0.000 0.925 74 D CB 1.537 42.286 40.800 -0.085 0.000 1.188 74 D HN 0.059 nan 8.370 nan 0.000 0.430 75 E N 0.465 120.634 120.200 -0.051 0.000 2.072 75 E HA -0.166 4.344 4.350 0.267 0.000 0.190 75 E C 0.023 176.583 176.600 -0.066 0.000 0.982 75 E CA 0.556 56.928 56.400 -0.047 0.000 0.803 75 E CB 0.306 29.985 29.700 -0.035 0.000 0.755 75 E HN 0.272 nan 8.360 nan 0.000 0.453 76 E N 0.969 121.121 120.200 -0.079 0.000 1.996 76 E HA 0.099 4.609 4.350 0.267 0.000 0.280 76 E C -0.942 175.562 176.600 -0.159 0.000 1.092 76 E CA -0.189 56.149 56.400 -0.103 0.000 0.862 76 E CB 0.153 29.800 29.700 -0.090 0.000 1.066 76 E HN 0.205 nan 8.360 nan 0.000 0.396 77 R N 1.944 122.337 120.500 -0.177 0.000 2.728 77 R HA 0.437 4.937 4.340 0.267 0.000 0.274 77 R C -0.928 175.259 176.300 -0.189 0.000 1.030 77 R CA -0.952 54.991 56.100 -0.262 0.000 0.876 77 R CB 0.679 30.858 30.300 -0.200 0.000 1.259 77 R HN 0.373 nan 8.270 nan 0.000 0.468 78 H N -0.401 118.593 119.070 -0.127 0.000 2.505 78 H HA 0.174 4.886 4.556 0.260 0.000 0.351 78 H C 0.998 176.239 175.328 -0.144 0.000 1.151 78 H CA -0.774 55.195 56.048 -0.133 0.000 1.339 78 H CB 1.943 31.678 29.762 -0.044 0.000 1.483 78 H HN 0.271 nan 8.280 nan 0.000 0.558 79 V N 2.231 122.086 119.914 -0.099 0.000 2.392 79 V HA -0.200 4.080 4.120 0.267 0.000 0.249 79 V C 2.231 178.353 176.094 0.046 0.000 1.059 79 V CA 2.353 64.593 62.300 -0.100 0.000 1.051 79 V CB -0.644 30.997 31.823 -0.304 0.000 0.658 79 V HN 1.066 nan 8.190 nan 0.000 0.455 80 G N -0.710 108.141 108.800 0.085 0.000 2.848 80 G HA2 -0.069 4.051 3.960 0.267 0.000 0.208 80 G HA3 -0.069 4.051 3.960 0.267 0.000 0.208 80 G C 0.153 175.106 174.900 0.088 0.000 1.152 80 G CA -0.099 45.075 45.100 0.123 0.000 0.789 80 G HN 0.448 nan 8.290 nan 0.000 0.531 81 D N 0.893 121.346 120.400 0.088 0.000 2.402 81 D HA 0.181 4.981 4.640 0.267 0.000 0.235 81 D C 1.033 177.412 176.300 0.131 0.000 1.226 81 D CA 0.027 54.092 54.000 0.108 0.000 0.918 81 D CB 1.090 41.851 40.800 -0.064 0.000 1.043 81 D HN 0.133 nan 8.370 nan 0.000 0.506 82 L N 1.352 122.695 121.223 0.200 0.000 2.741 82 L HA 0.232 4.732 4.340 0.267 0.000 0.237 82 L C 1.587 178.590 176.870 0.223 0.000 1.178 82 L CA -0.317 54.634 54.840 0.184 0.000 0.973 82 L CB -0.289 41.875 42.059 0.175 0.000 1.255 82 L HN 0.518 nan 8.230 nan 0.000 0.498 83 G N 1.159 110.093 108.800 0.224 0.000 2.531 83 G HA2 -0.275 3.845 3.960 0.267 0.000 0.274 83 G HA3 -0.275 3.845 3.960 0.267 0.000 0.274 83 G C -0.078 174.931 174.900 0.182 0.000 1.159 83 G CA -0.253 44.961 45.100 0.190 0.000 0.969 83 G HN 0.346 nan 8.290 nan 0.000 0.554 84 N N 0.100 118.879 118.700 0.133 0.000 2.292 84 N HA 0.614 5.515 4.740 0.267 0.000 0.303 84 N C -0.095 175.439 175.510 0.039 0.000 1.140 84 N CA 0.264 53.373 53.050 0.097 0.000 0.788 84 N CB 2.287 40.812 38.487 0.064 0.000 1.361 84 N HN 1.210 nan 8.380 nan 0.000 0.489 85 V N -1.426 118.483 119.914 -0.008 0.000 2.769 85 V HA 0.722 5.002 4.120 0.267 0.000 0.312 85 V C -0.001 176.084 176.094 -0.016 0.000 1.058 85 V CA -0.502 61.730 62.300 -0.114 0.000 0.952 85 V CB 1.619 33.232 31.823 -0.350 0.000 1.019 85 V HN 0.553 nan 8.190 nan 0.000 0.445 86 T N 3.220 117.758 114.554 -0.027 0.000 2.786 86 T HA 0.771 5.281 4.350 0.267 0.000 0.283 86 T C 0.044 174.754 174.700 0.016 0.000 0.992 86 T CA 0.045 62.152 62.100 0.011 0.000 0.954 86 T CB 1.266 70.130 68.868 -0.005 0.000 0.934 86 T HN 1.319 nan 8.240 nan 0.000 0.440 87 A N 3.372 126.234 122.820 0.070 0.000 2.306 87 A HA 0.667 5.148 4.320 0.267 0.000 0.314 87 A C 0.263 177.866 177.584 0.032 0.000 1.164 87 A CA -0.897 51.168 52.037 0.047 0.000 0.822 87 A CB 0.347 19.399 19.000 0.088 0.000 1.130 87 A HN 0.864 nan 8.150 nan 0.000 0.496 88 D N 1.290 121.696 120.400 0.011 0.000 2.440 88 D HA 0.162 4.963 4.640 0.267 0.000 0.269 88 D C 0.740 177.048 176.300 0.013 0.000 1.249 88 D CA -0.391 53.613 54.000 0.007 0.000 1.055 88 D CB 0.370 41.169 40.800 -0.002 0.000 1.104 88 D HN 0.399 nan 8.370 nan 0.000 0.561 89 K N -0.910 119.495 120.400 0.008 0.000 2.211 89 K HA -0.078 4.402 4.320 0.267 0.000 0.204 89 K C 0.805 177.409 176.600 0.008 0.000 1.047 89 K CA 0.848 57.141 56.287 0.009 0.000 0.935 89 K CB -0.261 32.243 32.500 0.005 0.000 0.728 89 K HN 0.357 nan 8.250 nan 0.000 0.452 90 N N -0.107 118.594 118.700 0.002 0.000 2.336 90 N HA 0.002 4.903 4.740 0.267 0.000 0.189 90 N C 0.818 176.325 175.510 -0.005 0.000 1.113 90 N CA 0.789 53.838 53.050 -0.002 0.000 0.858 90 N CB 1.051 39.535 38.487 -0.006 0.000 0.970 90 N HN 0.353 nan 8.380 nan 0.000 0.471 91 G N 0.166 108.965 108.800 -0.001 0.000 2.143 91 G HA2 -0.256 3.865 3.960 0.267 0.000 0.248 91 G HA3 -0.256 3.865 3.960 0.267 0.000 0.248 91 G C -0.164 174.718 174.900 -0.030 0.000 0.991 91 G CA 0.161 45.255 45.100 -0.009 0.000 0.689 91 G HN 0.189 nan 8.290 nan 0.000 0.522 92 V N 0.529 120.428 119.914 -0.026 0.000 2.394 92 V HA 0.797 5.077 4.120 0.267 0.000 0.282 92 V C 0.539 176.607 176.094 -0.043 0.000 1.031 92 V CA -0.148 62.129 62.300 -0.039 0.000 0.881 92 V CB 1.614 33.418 31.823 -0.032 0.000 0.982 92 V HN 1.167 nan 8.190 nan 0.000 0.451 93 A N 6.395 129.173 122.820 -0.069 0.000 2.318 93 A HA 0.806 5.286 4.320 0.267 0.000 0.317 93 A C -0.716 176.806 177.584 -0.105 0.000 1.159 93 A CA -0.541 51.445 52.037 -0.084 0.000 0.799 93 A CB 0.665 19.597 19.000 -0.114 0.000 1.194 93 A HN 0.611 nan 8.150 nan 0.000 0.479 94 I N 3.549 124.066 120.570 -0.088 0.000 2.315 94 I HA 0.222 4.552 4.170 0.267 0.000 0.291 94 I C -0.007 176.041 176.117 -0.115 0.000 1.006 94 I CA -0.390 60.859 61.300 -0.085 0.000 1.265 94 I CB 1.121 39.089 38.000 -0.053 0.000 1.387 94 I HN 0.296 nan 8.210 nan 0.000 0.475 95 V N 6.140 125.968 119.914 -0.143 0.000 2.461 95 V HA 0.257 4.537 4.120 0.267 0.000 0.275 95 V C -0.023 176.017 176.094 -0.090 0.000 1.047 95 V CA -0.145 62.051 62.300 -0.175 0.000 0.955 95 V CB 1.363 33.035 31.823 -0.251 0.000 0.988 95 V HN 0.703 nan 8.190 nan 0.000 0.471 96 D N 5.015 125.377 120.400 -0.063 0.000 2.328 96 D HA 0.448 5.248 4.640 0.267 0.000 0.243 96 D C -0.998 175.301 176.300 -0.000 0.000 1.324 96 D CA -0.134 53.850 54.000 -0.026 0.000 0.966 96 D CB 0.560 41.346 40.800 -0.024 0.000 1.324 96 D HN 0.416 nan 8.370 nan 0.000 0.549 97 I N 1.867 122.450 120.570 0.022 0.000 2.647 97 I HA 0.488 4.818 4.170 0.267 0.000 0.295 97 I C -0.653 175.500 176.117 0.061 0.000 1.078 97 I CA -1.166 60.168 61.300 0.056 0.000 1.048 97 I CB 2.611 40.678 38.000 0.111 0.000 1.239 97 I HN -0.019 nan 8.210 nan 0.000 0.421 98 V N 3.774 123.724 119.914 0.061 0.000 2.443 98 V HA 0.392 4.673 4.120 0.267 0.000 0.293 98 V C -1.138 174.998 176.094 0.070 0.000 1.021 98 V CA -0.419 61.919 62.300 0.062 0.000 0.848 98 V CB 1.837 33.687 31.823 0.045 0.000 0.998 98 V HN 0.696 nan 8.190 nan 0.000 0.424 99 D N 5.665 126.116 120.400 0.086 0.000 2.646 99 D HA 0.586 5.387 4.640 0.267 0.000 0.245 99 D C -1.860 174.487 176.300 0.079 0.000 1.099 99 D CA -1.633 52.418 54.000 0.085 0.000 0.849 99 D CB 3.428 44.292 40.800 0.107 0.000 1.448 99 D HN 0.280 nan 8.370 nan 0.000 0.489 100 P HA 0.035 nan 4.420 nan 0.000 0.245 100 P C 0.932 178.271 177.300 0.065 0.000 1.203 100 P CA -0.010 63.124 63.100 0.058 0.000 0.792 100 P CB 0.717 32.443 31.700 0.043 0.000 0.997 101 L N 0.518 121.783 121.223 0.069 0.000 2.221 101 L HA 0.252 4.753 4.340 0.267 0.000 0.202 101 L C 1.325 178.261 176.870 0.111 0.000 1.074 101 L CA 0.384 55.269 54.840 0.075 0.000 0.795 101 L CB -0.737 41.347 42.059 0.042 0.000 0.960 101 L HN -0.183 nan 8.230 nan 0.000 0.458 102 I N -1.853 118.789 120.570 0.120 0.000 2.882 102 I HA 0.381 4.711 4.170 0.267 0.000 0.286 102 I C 0.391 176.587 176.117 0.132 0.000 1.139 102 I CA -0.011 61.379 61.300 0.150 0.000 1.379 102 I CB 0.692 38.781 38.000 0.148 0.000 1.410 102 I HN 0.060 nan 8.210 nan 0.000 0.594 103 S N 3.360 119.135 115.700 0.125 0.000 2.618 103 S HA 0.581 5.211 4.470 0.267 0.000 0.277 103 S C -0.059 174.562 174.600 0.034 0.000 1.138 103 S CA -0.904 57.347 58.200 0.085 0.000 0.844 103 S CB 1.721 64.974 63.200 0.088 0.000 1.127 103 S HN 0.720 nan 8.310 nan 0.000 0.474 104 L N 2.282 123.515 121.223 0.017 0.000 2.728 104 L HA 0.365 4.865 4.340 0.267 0.000 0.238 104 L C 0.265 177.124 176.870 -0.019 0.000 1.143 104 L CA -0.070 54.755 54.840 -0.024 0.000 0.937 104 L CB 0.163 42.219 42.059 -0.005 0.000 1.225 104 L HN 0.710 nan 8.230 nan 0.000 0.507 105 S N -1.540 114.158 115.700 -0.004 0.000 2.596 105 S HA 0.819 5.450 4.470 0.267 0.000 0.270 105 S C -0.131 174.459 174.600 -0.018 0.000 1.155 105 S CA -0.166 58.027 58.200 -0.012 0.000 0.827 105 S CB 2.252 65.447 63.200 -0.009 0.000 1.130 105 S HN 0.297 nan 8.310 nan 0.000 0.467 106 G N 1.608 110.387 108.800 -0.035 0.000 2.829 106 G HA2 -0.156 3.964 3.960 0.267 0.000 0.628 106 G HA3 -0.156 3.964 3.960 0.267 0.000 0.628 106 G C 0.472 175.322 174.900 -0.083 0.000 1.412 106 G CA 0.421 45.477 45.100 -0.072 0.000 0.864 106 G HN 1.529 nan 8.290 nan 0.000 0.544 107 E N -1.139 118.955 120.200 -0.177 0.000 2.197 107 E HA -0.280 4.230 4.350 0.267 0.000 0.205 107 E C 0.919 177.558 176.600 0.067 0.000 1.029 107 E CA 2.290 58.591 56.400 -0.165 0.000 0.828 107 E CB -0.234 29.239 29.700 -0.379 0.000 0.737 107 E HN 0.657 nan 8.360 nan 0.000 0.464 108 Y N 1.435 121.814 120.300 0.132 0.000 2.833 108 Y HA 0.401 5.109 4.550 0.263 0.000 0.339 108 Y C 0.287 176.334 175.900 0.245 0.000 1.032 108 Y CA -1.361 56.904 58.100 0.275 0.000 1.450 108 Y CB -0.147 38.402 38.460 0.148 0.000 1.296 108 Y HN -0.057 nan 8.280 nan 0.000 0.535 109 S N 1.344 117.158 115.700 0.190 0.000 2.580 109 S HA 0.281 4.912 4.470 0.267 0.000 0.274 109 S C 1.204 175.747 174.600 -0.095 0.000 1.329 109 S CA -0.544 57.679 58.200 0.039 0.000 1.036 109 S CB 0.404 63.592 63.200 -0.020 0.000 0.919 109 S HN 0.539 nan 8.310 nan 0.000 0.515 110 I N 2.290 122.764 120.570 -0.159 0.000 3.883 110 I HA 0.423 4.753 4.170 0.267 0.000 0.326 110 I C 0.071 175.993 176.117 -0.324 0.000 1.283 110 I CA -0.306 60.802 61.300 -0.319 0.000 1.161 110 I CB -0.068 37.767 38.000 -0.275 0.000 1.012 110 I HN 0.429 nan 8.210 nan 0.000 0.421 111 I N 3.509 123.933 120.570 -0.244 0.000 2.618 111 I HA 0.188 4.518 4.170 0.267 0.000 0.284 111 I C 1.434 177.448 176.117 -0.171 0.000 1.146 111 I CA 1.253 62.430 61.300 -0.206 0.000 1.425 111 I CB 0.647 38.564 38.000 -0.138 0.000 1.383 111 I HN 0.550 nan 8.210 nan 0.000 0.562 112 G N 5.119 113.830 108.800 -0.149 0.000 2.175 112 G HA2 -0.210 3.910 3.960 0.267 0.000 0.244 112 G HA3 -0.210 3.910 3.960 0.267 0.000 0.244 112 G C 0.434 175.262 174.900 -0.120 0.000 0.982 112 G CA -0.341 44.696 45.100 -0.105 0.000 0.641 112 G HN 0.585 nan 8.290 nan 0.000 0.527 113 R N -0.535 119.851 120.500 -0.190 0.000 2.893 113 R HA 0.739 5.239 4.340 0.267 0.000 0.223 113 R C -0.499 175.726 176.300 -0.123 0.000 1.433 113 R CA -0.237 55.743 56.100 -0.200 0.000 1.063 113 R CB 0.569 30.635 30.300 -0.389 0.000 1.758 113 R HN 0.125 nan 8.270 nan 0.000 0.524 114 T N 1.428 115.935 114.554 -0.078 0.000 2.841 114 T HA 0.390 4.900 4.350 0.267 0.000 0.283 114 T C -0.489 174.204 174.700 -0.012 0.000 1.000 114 T CA -0.685 61.397 62.100 -0.029 0.000 0.977 114 T CB 1.313 70.184 68.868 0.005 0.000 0.979 114 T HN 0.139 nan 8.240 nan 0.000 0.446 115 M N 3.217 122.805 119.600 -0.019 0.000 2.264 115 M HA 0.542 5.182 4.480 0.267 0.000 0.352 115 M C -0.652 175.614 176.300 -0.057 0.000 1.173 115 M CA -0.825 54.451 55.300 -0.041 0.000 1.075 115 M CB 1.187 33.802 32.600 0.024 0.000 1.621 115 M HN 0.299 nan 8.290 nan 0.000 0.457 116 V N 3.336 123.197 119.914 -0.088 0.000 2.709 116 V HA 0.579 4.860 4.120 0.267 0.000 0.308 116 V C -0.807 175.252 176.094 -0.059 0.000 1.062 116 V CA -0.971 61.235 62.300 -0.156 0.000 0.901 116 V CB 2.534 34.104 31.823 -0.422 0.000 1.003 116 V HN 0.640 nan 8.190 nan 0.000 0.425 117 V N 4.597 124.487 119.914 -0.041 0.000 2.459 117 V HA 0.589 4.869 4.120 0.267 0.000 0.295 117 V C -0.372 175.676 176.094 -0.076 0.000 1.029 117 V CA -0.232 62.123 62.300 0.092 0.000 0.874 117 V CB 1.449 33.341 31.823 0.115 0.000 0.985 117 V HN 0.913 nan 8.190 nan 0.000 0.438 118 H N 3.603 122.750 119.070 0.128 0.000 2.508 118 H HA 0.288 4.999 4.556 0.257 0.000 0.344 118 H C 0.694 176.166 175.328 0.241 0.000 1.192 118 H CA 0.161 56.304 56.048 0.158 0.000 1.290 118 H CB 1.907 31.780 29.762 0.184 0.000 1.571 118 H HN 0.852 nan 8.280 nan 0.000 0.555 119 E N 1.276 121.681 120.200 0.342 0.000 2.072 119 E HA -0.096 4.414 4.350 0.267 0.000 0.191 119 E C -0.378 176.387 176.600 0.275 0.000 0.985 119 E CA 1.109 57.684 56.400 0.292 0.000 0.801 119 E CB 0.366 30.177 29.700 0.184 0.000 0.750 119 E HN 0.438 nan 8.360 nan 0.000 0.452 120 K N 0.194 120.705 120.400 0.184 0.000 2.306 120 K HA 0.431 4.911 4.320 0.267 0.000 0.236 120 K C -2.644 173.961 176.600 0.009 0.000 1.013 120 K CA -2.357 53.951 56.287 0.036 0.000 0.857 120 K CB 1.583 34.108 32.500 0.042 0.000 1.214 120 K HN -0.140 nan 8.250 nan 0.000 0.449 121 P HA -0.036 nan 4.420 nan 0.000 0.272 121 P C -1.128 176.200 177.300 0.047 0.000 1.223 121 P CA -0.043 63.046 63.100 -0.018 0.000 0.784 121 P CB 0.430 32.108 31.700 -0.037 0.000 0.923 122 D N 1.607 122.064 120.400 0.095 0.000 2.295 122 D HA 0.016 4.816 4.640 0.267 0.000 0.248 122 D C 0.314 176.696 176.300 0.136 0.000 1.154 122 D CA -0.233 53.867 54.000 0.167 0.000 0.857 122 D CB 0.518 41.498 40.800 0.301 0.000 1.117 122 D HN 0.302 nan 8.370 nan 0.000 0.468 123 D N 3.873 124.342 120.400 0.116 0.000 2.336 123 D HA -0.067 4.733 4.640 0.267 0.000 0.229 123 D C 1.179 177.540 176.300 0.101 0.000 1.061 123 D CA -0.100 53.951 54.000 0.084 0.000 0.875 123 D CB -0.560 40.271 40.800 0.051 0.000 0.904 123 D HN 0.563 nan 8.370 nan 0.000 0.525 124 L N -1.292 120.032 121.223 0.167 0.000 4.001 124 L HA -0.236 4.265 4.340 0.267 0.000 0.413 124 L C 1.303 178.206 176.870 0.055 0.000 1.185 124 L CA 0.222 55.120 54.840 0.097 0.000 0.963 124 L CB -2.265 39.816 42.059 0.037 0.000 1.976 124 L HN 0.427 nan 8.230 nan 0.000 0.939 125 G N -0.126 108.769 108.800 0.158 0.000 2.148 125 G HA2 -0.330 3.790 3.960 0.267 0.000 0.254 125 G HA3 -0.330 3.790 3.960 0.267 0.000 0.254 125 G C 0.540 175.461 174.900 0.035 0.000 0.981 125 G CA 0.555 45.714 45.100 0.098 0.000 0.670 125 G HN 0.556 nan 8.290 nan 0.000 0.528 126 R N -0.077 120.444 120.500 0.035 0.000 2.700 126 R HA 0.389 4.889 4.340 0.267 0.000 0.377 126 R C 1.898 178.208 176.300 0.017 0.000 1.130 126 R CA 0.350 56.460 56.100 0.017 0.000 1.055 126 R CB 0.489 30.796 30.300 0.011 0.000 1.387 126 R HN 0.254 nan 8.270 nan 0.000 0.580 127 G N -0.510 108.301 108.800 0.019 0.000 3.088 127 G HA2 0.150 4.270 3.960 0.267 0.000 0.217 127 G HA3 0.150 4.270 3.960 0.267 0.000 0.217 127 G C 0.979 175.882 174.900 0.006 0.000 1.159 127 G CA 0.351 45.458 45.100 0.013 0.000 0.760 127 G HN 0.421 nan 8.290 nan 0.000 0.550 128 G N 0.106 108.908 108.800 0.004 0.000 2.160 128 G HA2 -0.247 3.873 3.960 0.267 0.000 0.251 128 G HA3 -0.247 3.873 3.960 0.267 0.000 0.251 128 G C 0.023 174.922 174.900 -0.002 0.000 1.008 128 G CA 0.550 45.650 45.100 0.000 0.000 0.724 128 G HN 1.100 nan 8.290 nan 0.000 0.514 129 N N -1.946 116.753 118.700 -0.003 0.000 2.647 129 N HA 0.520 5.420 4.740 0.267 0.000 0.266 129 N C 0.413 175.918 175.510 -0.010 0.000 1.373 129 N CA -0.378 52.669 53.050 -0.006 0.000 0.807 129 N CB 0.703 39.186 38.487 -0.006 0.000 1.513 129 N HN 0.001 nan 8.380 nan 0.000 0.505 130 E N -0.876 119.317 120.200 -0.012 0.000 2.274 130 E HA -0.172 4.338 4.350 0.267 0.000 0.194 130 E C 0.552 177.136 176.600 -0.026 0.000 0.996 130 E CA 0.797 57.188 56.400 -0.016 0.000 0.840 130 E CB 0.213 29.905 29.700 -0.015 0.000 0.772 130 E HN 0.618 nan 8.360 nan 0.000 0.491 131 E N -0.057 120.125 120.200 -0.030 0.000 2.216 131 E HA -0.069 4.442 4.350 0.267 0.000 0.192 131 E C 1.829 178.388 176.600 -0.068 0.000 0.988 131 E CA 0.778 57.147 56.400 -0.050 0.000 0.834 131 E CB -0.198 29.478 29.700 -0.040 0.000 0.772 131 E HN 0.087 nan 8.360 nan 0.000 0.479 132 S N -0.752 114.927 115.700 -0.036 0.000 2.368 132 S HA -0.143 4.488 4.470 0.267 0.000 0.225 132 S C 1.842 176.451 174.600 0.014 0.000 1.030 132 S CA 1.922 60.114 58.200 -0.014 0.000 0.999 132 S CB -0.574 62.633 63.200 0.012 0.000 0.844 132 S HN 0.536 nan 8.310 nan 0.000 0.459 133 T N -1.739 112.818 114.554 0.005 0.000 3.194 133 T HA 0.307 4.817 4.350 0.267 0.000 0.251 133 T C 1.169 175.877 174.700 0.013 0.000 1.132 133 T CA 0.126 62.239 62.100 0.022 0.000 1.028 133 T CB 0.033 68.899 68.868 -0.004 0.000 0.976 133 T HN 0.370 nan 8.240 nan 0.000 0.535 134 K N 0.645 121.009 120.400 -0.059 0.000 2.353 134 K HA 0.124 4.604 4.320 0.267 0.000 0.206 134 K C 1.946 178.342 176.600 -0.340 0.000 1.191 134 K CA 0.986 57.216 56.287 -0.096 0.000 0.897 134 K CB 0.644 33.081 32.500 -0.106 0.000 1.283 134 K HN 0.411 nan 8.250 nan 0.000 0.477 135 T N -3.379 110.898 114.554 -0.461 0.000 3.058 135 T HA 0.227 4.737 4.350 0.267 0.000 0.278 135 T C 1.178 175.493 174.700 -0.643 0.000 0.974 135 T CA 0.441 62.161 62.100 -0.634 0.000 0.893 135 T CB 1.109 69.778 68.868 -0.333 0.000 1.138 135 T HN 0.303 nan 8.240 nan 0.000 0.529 136 G N 2.517 110.993 108.800 -0.540 0.000 2.155 136 G HA2 -0.360 3.760 3.960 0.267 0.000 0.257 136 G HA3 -0.360 3.760 3.960 0.267 0.000 0.257 136 G C 0.335 175.201 174.900 -0.057 0.000 0.983 136 G CA 0.154 45.150 45.100 -0.174 0.000 0.676 136 G HN 0.781 nan 8.290 nan 0.000 0.528 137 N N -2.116 116.532 118.700 -0.088 0.000 2.725 137 N HA -0.216 4.684 4.740 0.267 0.000 0.249 137 N C 1.474 176.977 175.510 -0.011 0.000 1.103 137 N CA 1.240 54.269 53.050 -0.035 0.000 0.707 137 N CB -1.044 37.437 38.487 -0.010 0.000 1.043 137 N HN 1.411 nan 8.380 nan 0.000 0.553 138 A N -0.011 122.785 122.820 -0.040 0.000 2.167 138 A HA 0.449 4.929 4.320 0.267 0.000 0.214 138 A C 1.712 179.346 177.584 0.082 0.000 1.151 138 A CA 1.452 53.480 52.037 -0.015 0.000 0.735 138 A CB -0.366 18.530 19.000 -0.172 0.000 0.802 138 A HN 1.085 nan 8.150 nan 0.000 0.467 139 G N -0.505 108.346 108.800 0.085 0.000 2.593 139 G HA2 -0.095 4.026 3.960 0.267 0.000 0.237 139 G HA3 -0.095 4.026 3.960 0.267 0.000 0.237 139 G C 0.361 175.435 174.900 0.290 0.000 1.312 139 G CA 0.322 45.515 45.100 0.156 0.000 0.896 139 G HN 1.743 nan 8.290 nan 0.000 0.574 140 S N -0.257 115.575 115.700 0.219 0.000 2.589 140 S HA 0.514 5.144 4.470 0.267 0.000 0.265 140 S C 0.500 175.198 174.600 0.164 0.000 1.342 140 S CA 0.428 58.739 58.200 0.184 0.000 1.005 140 S CB 0.830 64.090 63.200 0.100 0.000 0.909 140 S HN 0.817 nan 8.310 nan 0.000 0.555 141 R N 1.496 122.006 120.500 0.016 0.000 2.196 141 R HA 0.331 4.832 4.340 0.267 0.000 0.340 141 R C 0.568 176.807 176.300 -0.102 0.000 1.043 141 R CA -0.322 55.669 56.100 -0.182 0.000 0.883 141 R CB 0.331 30.506 30.300 -0.209 0.000 1.078 141 R HN 0.640 nan 8.270 nan 0.000 0.462 142 L N 1.449 122.612 121.223 -0.099 0.000 2.095 142 L HA 0.163 4.663 4.340 0.267 0.000 0.204 142 L C 0.882 177.710 176.870 -0.070 0.000 1.080 142 L CA 0.722 55.526 54.840 -0.060 0.000 0.759 142 L CB -0.026 42.001 42.059 -0.054 0.000 0.914 142 L HN 0.624 nan 8.230 nan 0.000 0.439 143 A N -1.172 121.594 122.820 -0.089 0.000 2.604 143 A HA 0.616 5.097 4.320 0.267 0.000 0.295 143 A C -1.134 176.404 177.584 -0.076 0.000 1.067 143 A CA -0.564 51.432 52.037 -0.068 0.000 0.683 143 A CB 1.241 20.211 19.000 -0.050 0.000 1.281 143 A HN 0.265 nan 8.150 nan 0.000 0.407 144 c N -0.969 117.596 118.600 -0.058 0.000 3.320 144 c HA 1.064 5.795 4.570 0.267 0.000 0.335 144 c C 0.092 174.168 174.090 -0.025 0.000 1.430 144 c CA -0.146 56.150 56.329 -0.055 0.000 1.271 144 c CB 1.219 43.670 42.510 -0.098 0.000 1.609 144 c HN 2.456 nan 8.230 nan 0.000 0.457 145 G N -0.211 108.581 108.800 -0.013 0.000 2.703 145 G HA2 0.603 4.723 3.960 0.267 0.000 0.294 145 G HA3 0.603 4.723 3.960 0.267 0.000 0.294 145 G C -1.663 173.235 174.900 -0.003 0.000 1.451 145 G CA -0.470 44.629 45.100 -0.001 0.000 0.869 145 G HN 1.225 nan 8.290 nan 0.000 0.516 146 V N 1.624 121.533 119.914 -0.007 0.000 2.583 146 V HA 0.296 4.576 4.120 0.267 0.000 0.287 146 V C 0.611 176.687 176.094 -0.029 0.000 1.051 146 V CA -0.322 61.965 62.300 -0.022 0.000 1.010 146 V CB 1.246 33.058 31.823 -0.018 0.000 0.988 146 V HN 0.548 nan 8.190 nan 0.000 0.478 147 I N 4.367 124.891 120.570 -0.077 0.000 2.396 147 I HA 0.446 4.777 4.170 0.267 0.000 0.289 147 I C 0.956 177.009 176.117 -0.106 0.000 1.056 147 I CA 0.580 61.805 61.300 -0.125 0.000 1.365 147 I CB 0.664 38.473 38.000 -0.318 0.000 1.407 147 I HN 0.749 nan 8.210 nan 0.000 0.509 148 G N 6.392 115.162 108.800 -0.051 0.000 2.568 148 G HA2 0.675 4.795 3.960 0.267 0.000 0.313 148 G HA3 0.675 4.795 3.960 0.267 0.000 0.313 148 G C -0.512 174.379 174.900 -0.015 0.000 1.227 148 G CA -0.856 44.225 45.100 -0.032 0.000 0.979 148 G HN 0.458 nan 8.290 nan 0.000 0.486 149 I N 1.103 121.667 120.570 -0.010 0.000 2.556 149 I HA 0.346 4.677 4.170 0.267 0.000 0.284 149 I C 0.860 176.997 176.117 0.033 0.000 1.114 149 I CA 0.080 61.384 61.300 0.006 0.000 1.418 149 I CB 1.121 39.121 38.000 -0.000 0.000 1.394 149 I HN 0.486 nan 8.210 nan 0.000 0.552 150 A N 7.158 130.011 122.820 0.055 0.000 2.354 150 A HA 0.506 4.986 4.320 0.267 0.000 0.321 150 A C -0.149 177.469 177.584 0.057 0.000 1.125 150 A CA -0.777 51.304 52.037 0.072 0.000 0.799 150 A CB 1.258 20.331 19.000 0.121 0.000 1.293 150 A HN 0.739 nan 8.150 nan 0.000 0.452 151 K N 0.000 120.431 120.400 0.051 0.000 2.780 151 K HA 0.000 4.480 4.320 0.267 0.000 0.191 151 K CA 0.000 56.309 56.287 0.037 0.000 0.838 151 K CB 0.000 32.519 32.500 0.031 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543