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 1sxs_1_B 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 0.000 177.599 177.584 0.024 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 T N -1.587 112.989 114.554 0.036 0.000 2.975 2 T HA 0.388 4.738 4.350 -0.001 0.000 0.257 2 T C 0.410 175.155 174.700 0.074 0.000 1.003 2 T CA 0.389 62.520 62.100 0.051 0.000 0.932 2 T CB -0.071 68.825 68.868 0.046 0.000 1.087 2 T HN 0.574 nan 8.240 nan 0.000 0.512 3 K N 0.754 121.199 120.400 0.075 0.000 2.426 3 K HA 0.824 5.144 4.320 -0.001 0.000 0.251 3 K C -1.351 175.313 176.600 0.107 0.000 0.941 3 K CA -0.850 55.506 56.287 0.115 0.000 0.808 3 K CB 2.622 35.189 32.500 0.111 0.000 1.265 3 K HN 0.249 nan 8.250 nan 0.000 0.432 4 A N 1.114 124.036 122.820 0.170 0.000 2.566 4 A HA 0.812 5.132 4.320 -0.001 0.000 0.292 4 A C -1.697 176.050 177.584 0.272 0.000 1.112 4 A CA -0.734 51.375 52.037 0.120 0.000 0.707 4 A CB 2.109 21.052 19.000 -0.096 0.000 1.302 4 A HN 0.401 nan 8.150 nan 0.000 0.409 5 V N -0.540 119.474 119.914 0.167 0.000 3.012 5 V HA 0.653 4.773 4.120 -0.001 0.000 0.307 5 V C -1.440 174.713 176.094 0.098 0.000 1.166 5 V CA -0.358 62.003 62.300 0.102 0.000 0.974 5 V CB 1.609 33.420 31.823 -0.018 0.000 1.040 5 V HN 1.624 nan 8.190 nan 0.000 0.428 6 C N 5.573 124.935 119.300 0.104 0.000 2.547 6 C HA 0.824 5.283 4.460 -0.001 0.000 0.313 6 C C -0.764 174.236 174.990 0.018 0.000 1.191 6 C CA -0.278 58.798 59.018 0.096 0.000 1.474 6 C CB 1.202 29.086 27.740 0.239 0.000 2.081 6 C HN 0.817 nan 8.230 nan 0.000 0.476 7 V N 7.314 127.234 119.914 0.009 0.000 2.334 7 V HA 0.396 4.516 4.120 -0.001 0.000 0.281 7 V C -0.143 175.956 176.094 0.008 0.000 1.016 7 V CA -0.228 62.072 62.300 -0.000 0.000 0.832 7 V CB 1.221 33.042 31.823 -0.004 0.000 0.999 7 V HN 0.731 nan 8.190 nan 0.000 0.439 8 L N 5.868 127.099 121.223 0.014 0.000 2.292 8 L HA 0.619 4.959 4.340 -0.001 0.000 0.284 8 L C 0.132 177.000 176.870 -0.004 0.000 1.065 8 L CA -0.074 54.772 54.840 0.011 0.000 0.806 8 L CB 0.735 42.812 42.059 0.031 0.000 1.175 8 L HN 0.524 nan 8.230 nan 0.000 0.431 9 K N 1.415 121.807 120.400 -0.013 0.000 2.551 9 K HA 0.781 5.100 4.320 -0.001 0.000 0.269 9 K C -0.532 176.053 176.600 -0.025 0.000 0.949 9 K CA -0.747 55.530 56.287 -0.017 0.000 0.849 9 K CB 2.703 35.195 32.500 -0.013 0.000 1.411 9 K HN 0.735 nan 8.250 nan 0.000 0.432 10 G N -0.105 108.680 108.800 -0.025 0.000 2.911 10 G HA2 0.157 4.116 3.960 -0.001 0.000 0.299 10 G HA3 0.157 4.116 3.960 -0.001 0.000 0.299 10 G C -0.525 174.363 174.900 -0.020 0.000 1.283 10 G CA -0.383 44.700 45.100 -0.028 0.000 0.805 10 G HN 0.499 nan 8.290 nan 0.000 0.548 11 D N -0.283 120.106 120.400 -0.019 0.000 2.269 11 D HA 0.099 4.739 4.640 -0.001 0.000 0.208 11 D C 1.561 177.855 176.300 -0.010 0.000 0.963 11 D CA 1.230 55.222 54.000 -0.012 0.000 0.864 11 D CB 0.240 41.034 40.800 -0.009 0.000 0.936 11 D HN 0.405 nan 8.370 nan 0.000 0.505 12 G N 0.628 109.420 108.800 -0.013 0.000 2.890 12 G HA2 0.295 4.255 3.960 -0.001 0.000 0.189 12 G HA3 0.295 4.255 3.960 -0.001 0.000 0.189 12 G C -1.648 173.243 174.900 -0.014 0.000 1.342 12 G CA -0.442 44.651 45.100 -0.011 0.000 1.026 12 G HN -0.062 nan 8.290 nan 0.000 0.579 13 P HA 0.151 nan 4.420 nan 0.000 0.251 13 P C 0.221 177.505 177.300 -0.026 0.000 1.223 13 P CA -0.026 63.064 63.100 -0.017 0.000 0.796 13 P CB 0.260 31.952 31.700 -0.013 0.000 1.068 14 V N 1.363 121.256 119.914 -0.036 0.000 2.637 14 V HA 0.260 4.380 4.120 -0.001 0.000 0.296 14 V C 0.459 176.531 176.094 -0.037 0.000 1.046 14 V CA 0.132 62.402 62.300 -0.051 0.000 1.066 14 V CB 0.526 32.305 31.823 -0.073 0.000 0.968 14 V HN 0.357 nan 8.190 nan 0.000 0.483 15 Q N 2.811 122.590 119.800 -0.034 0.000 2.472 15 Q HA 0.828 5.167 4.340 -0.001 0.000 0.281 15 Q C -0.666 175.323 176.000 -0.018 0.000 0.997 15 Q CA -0.288 55.503 55.803 -0.021 0.000 0.828 15 Q CB 1.796 30.524 28.738 -0.015 0.000 1.443 15 Q HN 1.944 nan 8.270 nan 0.000 0.390 16 G N 0.213 109.009 108.800 -0.007 0.000 2.489 16 G HA2 0.563 4.522 3.960 -0.001 0.000 0.291 16 G HA3 0.563 4.522 3.960 -0.001 0.000 0.291 16 G C -1.250 173.652 174.900 0.003 0.000 1.487 16 G CA -0.017 45.081 45.100 -0.003 0.000 0.795 16 G HN 0.930 nan 8.290 nan 0.000 0.513 17 T N 1.438 115.991 114.554 -0.002 0.000 2.840 17 T HA 0.558 4.908 4.350 -0.001 0.000 0.287 17 T C -0.367 174.291 174.700 -0.071 0.000 0.991 17 T CA -0.394 61.684 62.100 -0.036 0.000 0.964 17 T CB 0.963 69.831 68.868 -0.000 0.000 0.954 17 T HN 0.404 nan 8.240 nan 0.000 0.438 18 I N 3.764 124.259 120.570 -0.126 0.000 2.404 18 I HA 0.374 4.543 4.170 -0.001 0.000 0.293 18 I C 0.224 176.105 176.117 -0.393 0.000 0.992 18 I CA -0.796 60.393 61.300 -0.185 0.000 1.149 18 I CB 1.375 39.317 38.000 -0.097 0.000 1.315 18 I HN 0.598 nan 8.210 nan 0.000 0.446 19 H N 5.827 124.788 119.070 -0.182 0.000 2.472 19 H HA 0.528 5.084 4.556 -0.001 0.000 0.338 19 H C -1.164 174.029 175.328 -0.224 0.000 1.133 19 H CA -0.283 55.727 56.048 -0.064 0.000 1.216 19 H CB 1.939 31.694 29.762 -0.010 0.000 1.497 19 H HN 0.250 nan 8.280 nan 0.000 0.500 20 F N 0.597 120.629 119.950 0.136 0.000 2.532 20 F HA 0.337 4.863 4.527 -0.001 0.000 0.321 20 F C 0.329 176.186 175.800 0.095 0.000 1.089 20 F CA -0.850 57.211 58.000 0.101 0.000 0.926 20 F CB 2.075 41.115 39.000 0.066 0.000 1.168 20 F HN 0.454 nan 8.300 nan 0.000 0.459 21 E N 1.265 121.616 120.200 0.252 0.000 2.278 21 E HA 0.698 5.048 4.350 -0.001 0.000 0.272 21 E C -1.567 175.112 176.600 0.132 0.000 0.890 21 E CA -0.874 55.623 56.400 0.162 0.000 0.770 21 E CB 1.779 31.546 29.700 0.111 0.000 1.212 21 E HN 0.794 nan 8.360 nan 0.000 0.415 22 A N 3.173 126.058 122.820 0.108 0.000 2.347 22 A HA 0.337 4.657 4.320 -0.001 0.000 0.287 22 A C -0.511 177.114 177.584 0.068 0.000 1.199 22 A CA -0.464 51.627 52.037 0.089 0.000 0.851 22 A CB 0.523 19.568 19.000 0.075 0.000 1.118 22 A HN 0.256 nan 8.150 nan 0.000 0.525 23 K N 2.314 122.751 120.400 0.062 0.000 2.449 23 K HA 0.587 4.907 4.320 -0.001 0.000 0.257 23 K C 0.940 177.566 176.600 0.043 0.000 0.989 23 K CA 0.166 56.481 56.287 0.047 0.000 0.916 23 K CB 0.582 33.107 32.500 0.042 0.000 1.136 23 K HN 2.336 nan 8.250 nan 0.000 0.439 24 G N 2.355 111.178 108.800 0.038 0.000 2.561 24 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.289 24 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.289 24 G C 0.262 175.186 174.900 0.041 0.000 1.169 24 G CA 0.525 45.646 45.100 0.035 0.000 0.980 24 G HN 0.638 nan 8.290 nan 0.000 0.550 25 D N 1.788 122.212 120.400 0.039 0.000 2.525 25 D HA 0.370 5.010 4.640 -0.001 0.000 0.229 25 D C 1.091 177.420 176.300 0.049 0.000 1.202 25 D CA 1.096 55.123 54.000 0.045 0.000 0.828 25 D CB -0.019 40.804 40.800 0.039 0.000 1.008 25 D HN 0.760 nan 8.370 nan 0.000 0.493 26 T N -3.126 111.459 114.554 0.052 0.000 2.907 26 T HA 0.627 4.977 4.350 -0.001 0.000 0.290 26 T C -0.423 174.323 174.700 0.077 0.000 1.066 26 T CA -0.677 61.458 62.100 0.058 0.000 1.012 26 T CB 2.389 71.285 68.868 0.047 0.000 1.184 26 T HN -0.254 nan 8.240 nan 0.000 0.522 27 V N 1.634 121.605 119.914 0.096 0.000 2.487 27 V HA 0.534 4.654 4.120 -0.001 0.000 0.298 27 V C -0.429 175.739 176.094 0.122 0.000 1.028 27 V CA -0.812 61.568 62.300 0.133 0.000 0.860 27 V CB 1.871 33.806 31.823 0.187 0.000 0.991 27 V HN 0.897 nan 8.190 nan 0.000 0.427 28 V N 5.837 125.817 119.914 0.109 0.000 2.350 28 V HA 0.377 4.496 4.120 -0.001 0.000 0.276 28 V C -0.059 176.064 176.094 0.048 0.000 1.028 28 V CA -0.489 61.853 62.300 0.070 0.000 0.860 28 V CB 1.609 33.463 31.823 0.051 0.000 0.990 28 V HN 0.612 nan 8.190 nan 0.000 0.453 29 V N 5.408 125.322 119.914 -0.000 0.000 2.370 29 V HA 0.651 4.771 4.120 -0.001 0.000 0.279 29 V C 0.474 176.501 176.094 -0.112 0.000 1.029 29 V CA -0.158 62.052 62.300 -0.151 0.000 0.870 29 V CB 1.370 33.126 31.823 -0.112 0.000 0.984 29 V HN 1.049 nan 8.190 nan 0.000 0.451 30 T N 1.179 115.660 114.554 -0.122 0.000 2.831 30 T HA 0.998 5.348 4.350 -0.001 0.000 0.287 30 T C 0.027 174.709 174.700 -0.030 0.000 1.070 30 T CA -0.250 61.817 62.100 -0.055 0.000 1.010 30 T CB 2.076 70.935 68.868 -0.015 0.000 1.264 30 T HN 1.704 nan 8.240 nan 0.000 0.532 31 G N 0.128 108.929 108.800 0.001 0.000 2.331 31 G HA2 0.439 4.399 3.960 -0.001 0.000 0.402 31 G HA3 0.439 4.399 3.960 -0.001 0.000 0.402 31 G C -0.693 174.191 174.900 -0.027 0.000 1.275 31 G CA -0.137 44.985 45.100 0.037 0.000 1.003 31 G HN 2.011 nan 8.290 nan 0.000 0.500 32 S N -1.376 114.310 115.700 -0.023 0.000 2.564 32 S HA 0.857 5.327 4.470 -0.001 0.000 0.274 32 S C -0.841 173.727 174.600 -0.053 0.000 1.124 32 S CA -0.794 57.377 58.200 -0.049 0.000 0.869 32 S CB 2.163 65.347 63.200 -0.027 0.000 1.105 32 S HN 1.164 nan 8.310 nan 0.000 0.472 33 I N 1.901 122.426 120.570 -0.075 0.000 2.545 33 I HA 0.606 4.775 4.170 -0.001 0.000 0.292 33 I C 0.056 176.134 176.117 -0.066 0.000 1.040 33 I CA -0.539 60.719 61.300 -0.069 0.000 1.068 33 I CB 2.649 40.589 38.000 -0.100 0.000 1.251 33 I HN 0.992 nan 8.210 nan 0.000 0.424 34 T N 0.206 114.727 114.554 -0.054 0.000 2.888 34 T HA 0.682 5.032 4.350 -0.001 0.000 0.288 34 T C 0.727 175.395 174.700 -0.053 0.000 1.063 34 T CA -0.118 61.955 62.100 -0.046 0.000 1.010 34 T CB 1.716 70.567 68.868 -0.029 0.000 1.214 34 T HN 1.146 nan 8.240 nan 0.000 0.533 35 G N 0.092 108.868 108.800 -0.040 0.000 2.155 35 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.257 35 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.257 35 G C -0.063 174.805 174.900 -0.053 0.000 0.983 35 G CA 0.336 45.414 45.100 -0.037 0.000 0.676 35 G HN 0.869 nan 8.290 nan 0.000 0.528 36 L N 1.524 122.701 121.223 -0.076 0.000 2.375 36 L HA 0.494 4.834 4.340 -0.001 0.000 0.271 36 L C 1.520 178.407 176.870 0.027 0.000 1.107 36 L CA -0.226 54.540 54.840 -0.123 0.000 0.806 36 L CB 1.164 43.081 42.059 -0.238 0.000 1.146 36 L HN 0.365 nan 8.230 nan 0.000 0.447 37 T N -0.890 113.736 114.554 0.121 0.000 2.916 37 T HA 0.065 4.415 4.350 -0.001 0.000 0.303 37 T C 0.132 174.962 174.700 0.218 0.000 1.025 37 T CA -0.690 61.506 62.100 0.159 0.000 1.142 37 T CB 0.866 69.839 68.868 0.176 0.000 0.947 37 T HN 0.665 nan 8.240 nan 0.000 0.544 38 E N 1.580 121.844 120.200 0.108 0.000 2.492 38 E HA 0.357 4.706 4.350 -0.001 0.000 0.266 38 E C 0.752 177.379 176.600 0.045 0.000 1.047 38 E CA 0.751 57.198 56.400 0.079 0.000 0.968 38 E CB -0.427 29.293 29.700 0.034 0.000 0.960 38 E HN 1.223 nan 8.360 nan 0.000 0.452 39 G N 2.918 111.726 108.800 0.013 0.000 2.373 39 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.634 39 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.634 39 G C -1.468 173.345 174.900 -0.145 0.000 1.267 39 G CA -0.384 44.665 45.100 -0.085 0.000 1.008 39 G HN 0.611 nan 8.290 nan 0.000 0.497 40 D N 1.147 121.416 120.400 -0.218 0.000 2.264 40 D HA 0.591 5.231 4.640 -0.001 0.000 0.250 40 D C 0.079 176.168 176.300 -0.350 0.000 1.113 40 D CA 0.323 54.219 54.000 -0.174 0.000 0.871 40 D CB 0.504 41.258 40.800 -0.077 0.000 1.167 40 D HN 0.427 nan 8.370 nan 0.000 0.447 41 H N 0.343 119.428 119.070 0.025 0.000 2.589 41 H HA 0.400 4.955 4.556 -0.001 0.000 0.351 41 H C 0.503 175.880 175.328 0.082 0.000 1.074 41 H CA -0.945 55.142 56.048 0.065 0.000 1.203 41 H CB 1.804 31.603 29.762 0.062 0.000 1.558 41 H HN 0.426 nan 8.280 nan 0.000 0.522 42 G N 1.809 110.738 108.800 0.215 0.000 2.305 42 G HA2 0.118 4.077 3.960 -0.001 0.000 0.243 42 G HA3 0.118 4.077 3.960 -0.001 0.000 0.243 42 G C -0.887 174.035 174.900 0.036 0.000 1.288 42 G CA 0.150 45.273 45.100 0.038 0.000 0.901 42 G HN 0.388 nan 8.290 nan 0.000 0.516 43 F N 3.371 123.071 119.950 -0.416 0.000 2.610 43 F HA 0.482 5.009 4.527 -0.001 0.000 0.355 43 F C -0.211 175.424 175.800 -0.274 0.000 1.140 43 F CA -1.061 56.801 58.000 -0.231 0.000 1.037 43 F CB 0.934 39.896 39.000 -0.063 0.000 1.287 43 F HN 0.614 nan 8.300 nan 0.000 0.457 44 H N 2.343 121.388 119.070 -0.043 0.000 2.928 44 H HA 0.609 5.166 4.556 0.000 0.000 0.371 44 H C -1.153 174.130 175.328 -0.074 0.000 1.186 44 H CA -1.456 54.504 56.048 -0.146 0.000 1.134 44 H CB 2.109 31.668 29.762 -0.338 0.000 1.824 44 H HN 0.141 nan 8.280 nan 0.000 0.554 45 V N 3.095 123.049 119.914 0.068 0.000 2.389 45 V HA 0.062 4.181 4.120 -0.001 0.000 0.264 45 V C 0.330 176.519 176.094 0.159 0.000 1.049 45 V CA -0.255 62.105 62.300 0.100 0.000 0.932 45 V CB -0.404 31.476 31.823 0.096 0.000 1.011 45 V HN 0.700 nan 8.190 nan 0.000 0.475 46 H N 2.929 122.040 119.070 0.067 0.000 2.508 46 H HA 0.166 4.722 4.556 0.000 0.000 0.358 46 H C 0.807 176.102 175.328 -0.054 0.000 1.212 46 H CA -0.312 55.792 56.048 0.092 0.000 1.356 46 H CB 1.841 31.673 29.762 0.117 0.000 1.525 46 H HN 0.622 nan 8.280 nan 0.000 0.578 47 Q N 1.312 121.075 119.800 -0.062 0.000 2.050 47 Q HA -0.082 4.257 4.340 -0.001 0.000 0.202 47 Q C -0.368 175.292 176.000 -0.567 0.000 0.980 47 Q CA 1.373 56.933 55.803 -0.406 0.000 0.840 47 Q CB 0.258 28.560 28.738 -0.726 0.000 0.898 47 Q HN 0.321 nan 8.270 nan 0.000 0.424 48 F N -1.360 118.602 119.950 0.020 0.000 2.425 48 F HA 0.438 4.964 4.527 -0.001 0.000 0.331 48 F C 0.956 176.736 175.800 -0.035 0.000 1.085 48 F CA -0.831 57.156 58.000 -0.023 0.000 1.028 48 F CB 1.382 40.381 39.000 -0.001 0.000 1.177 48 F HN -0.091 nan 8.300 nan 0.000 0.487 49 G N 0.658 109.544 108.800 0.144 0.000 3.882 49 G HA2 0.084 4.044 3.960 -0.001 0.000 0.283 49 G HA3 0.084 4.044 3.960 -0.001 0.000 0.283 49 G C -0.815 174.116 174.900 0.052 0.000 1.283 49 G CA -0.151 44.978 45.100 0.048 0.000 1.402 49 G HN 0.487 nan 8.290 nan 0.000 0.618 50 D N 0.462 120.913 120.400 0.086 0.000 2.412 50 D HA 0.106 4.745 4.640 -0.001 0.000 0.224 50 D C 0.407 176.720 176.300 0.021 0.000 1.093 50 D CA -0.632 53.389 54.000 0.035 0.000 0.850 50 D CB 1.013 41.818 40.800 0.010 0.000 1.046 50 D HN 0.133 nan 8.370 nan 0.000 0.507 51 N N 1.968 120.669 118.700 0.002 0.000 2.238 51 N HA -0.058 4.681 4.740 -0.001 0.000 0.222 51 N C 1.351 176.854 175.510 -0.011 0.000 1.133 51 N CA 0.384 53.430 53.050 -0.006 0.000 0.854 51 N CB 0.294 38.775 38.487 -0.010 0.000 1.041 51 N HN 0.346 nan 8.380 nan 0.000 0.510 52 T N -2.427 112.119 114.554 -0.014 0.000 2.881 52 T HA -0.116 4.234 4.350 -0.001 0.000 0.270 52 T C 0.858 175.549 174.700 -0.015 0.000 1.068 52 T CA 1.125 63.215 62.100 -0.018 0.000 1.131 52 T CB -0.133 68.720 68.868 -0.025 0.000 0.871 52 T HN 0.243 nan 8.240 nan 0.000 0.479 53 Q N 1.259 121.051 119.800 -0.013 0.000 2.324 53 Q HA 0.476 4.815 4.340 -0.001 0.000 0.373 53 Q C 1.040 177.035 176.000 -0.009 0.000 0.909 53 Q CA -0.236 55.562 55.803 -0.010 0.000 1.135 53 Q CB 0.769 29.503 28.738 -0.007 0.000 1.313 53 Q HN 0.658 nan 8.270 nan 0.000 0.417 54 G N 0.490 109.282 108.800 -0.013 0.000 2.566 54 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.280 54 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.280 54 G C 0.761 175.646 174.900 -0.025 0.000 1.225 54 G CA 0.133 45.221 45.100 -0.019 0.000 0.966 54 G HN 0.506 nan 8.290 nan 0.000 0.560 55 c N 0.467 119.042 118.600 -0.041 0.000 2.539 55 c HA 0.237 4.806 4.570 -0.001 0.000 0.268 55 c C 3.054 177.109 174.090 -0.058 0.000 1.395 55 c CA 1.480 57.765 56.329 -0.073 0.000 1.757 55 c CB -1.433 41.007 42.510 -0.117 0.000 1.851 55 c HN 0.816 nan 8.230 nan 0.000 0.545 56 T N 1.931 116.472 114.554 -0.021 0.000 2.684 56 T HA -0.153 4.196 4.350 -0.001 0.000 0.267 56 T C 1.907 176.631 174.700 0.041 0.000 1.036 56 T CA 2.238 64.345 62.100 0.012 0.000 1.148 56 T CB -0.348 68.527 68.868 0.012 0.000 0.863 56 T HN 0.743 nan 8.240 nan 0.000 0.436 57 S N 1.312 117.032 115.700 0.032 0.000 2.660 57 S HA 0.295 4.765 4.470 -0.001 0.000 0.228 57 S C 1.984 176.662 174.600 0.129 0.000 0.966 57 S CA 0.426 58.658 58.200 0.054 0.000 0.940 57 S CB -0.324 62.881 63.200 0.009 0.000 0.773 57 S HN 0.472 nan 8.310 nan 0.000 0.535 58 A N 1.351 124.246 122.820 0.125 0.000 2.168 58 A HA 0.489 4.808 4.320 -0.001 0.000 0.215 58 A C 1.634 179.413 177.584 0.324 0.000 1.152 58 A CA 0.628 52.774 52.037 0.182 0.000 0.716 58 A CB -1.306 17.709 19.000 0.024 0.000 0.794 58 A HN 1.371 nan 8.150 nan 0.000 0.465 59 G N -0.594 108.413 108.800 0.345 0.000 2.598 59 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.244 59 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.244 59 G C -2.377 172.722 174.900 0.331 0.000 1.302 59 G CA -0.083 45.227 45.100 0.351 0.000 0.903 59 G HN 0.537 nan 8.290 nan 0.000 0.575 60 P HA 0.311 nan 4.420 nan 0.000 0.297 60 P C -0.206 176.985 177.300 -0.182 0.000 1.307 60 P CA -0.519 62.554 63.100 -0.044 0.000 0.773 60 P CB 0.495 32.118 31.700 -0.127 0.000 1.265 61 H N -1.086 117.689 119.070 -0.491 0.000 2.871 61 H HA 0.030 4.586 4.556 -0.001 0.000 0.355 61 H C 0.042 175.198 175.328 -0.287 0.000 1.092 61 H CA -0.589 55.145 56.048 -0.522 0.000 1.420 61 H CB -0.007 29.485 29.762 -0.450 0.000 1.400 61 H HN 0.284 nan 8.280 nan 0.000 0.604 62 F N 3.356 123.207 119.950 -0.164 0.000 2.533 62 F HA 0.010 4.538 4.527 0.001 0.000 0.378 62 F C 0.076 175.801 175.800 -0.125 0.000 1.070 62 F CA -0.641 57.268 58.000 -0.152 0.000 1.172 62 F CB -0.200 38.745 39.000 -0.092 0.000 1.085 62 F HN 0.463 nan 8.300 nan 0.000 0.552 63 N N 8.379 126.886 118.700 -0.322 0.000 2.752 63 N HA 0.333 5.072 4.740 -0.001 0.000 0.260 63 N C -2.092 173.250 175.510 -0.279 0.000 1.562 63 N CA -1.809 51.044 53.050 -0.330 0.000 0.788 63 N CB 0.702 38.986 38.487 -0.338 0.000 1.192 63 N HN 0.232 nan 8.380 nan 0.000 0.503 64 P HA -0.080 nan 4.420 nan 0.000 0.218 64 P C 0.868 178.135 177.300 -0.055 0.000 1.149 64 P CA 0.931 63.922 63.100 -0.180 0.000 0.817 64 P CB 0.499 32.103 31.700 -0.161 0.000 0.785 65 L N -0.984 120.204 121.223 -0.058 0.000 2.611 65 L HA 0.154 4.494 4.340 -0.001 0.000 0.229 65 L C 0.520 177.384 176.870 -0.010 0.000 1.137 65 L CA -0.035 54.798 54.840 -0.011 0.000 0.901 65 L CB -0.776 41.269 42.059 -0.023 0.000 1.098 65 L HN -0.144 nan 8.230 nan 0.000 0.456 66 S N 0.177 115.868 115.700 -0.014 0.000 3.614 66 S HA -0.184 4.286 4.470 -0.001 0.000 0.360 66 S C 0.529 175.153 174.600 0.039 0.000 1.023 66 S CA 0.945 59.151 58.200 0.010 0.000 1.114 66 S CB -1.243 61.960 63.200 0.006 0.000 0.907 66 S HN 0.498 nan 8.310 nan 0.000 0.470 67 K N 0.600 121.040 120.400 0.068 0.000 2.399 67 K HA 0.442 4.762 4.320 -0.001 0.000 0.247 67 K C 0.549 177.191 176.600 0.070 0.000 1.036 67 K CA -0.723 55.588 56.287 0.040 0.000 0.977 67 K CB 0.611 33.100 32.500 -0.019 0.000 1.272 67 K HN 0.097 nan 8.250 nan 0.000 0.501 68 K N 0.787 121.142 120.400 -0.076 0.000 2.106 68 K HA 0.131 4.451 4.320 -0.001 0.000 0.246 68 K C -0.386 175.878 176.600 -0.559 0.000 0.987 68 K CA -0.680 55.515 56.287 -0.154 0.000 0.904 68 K CB 0.856 33.307 32.500 -0.082 0.000 1.071 68 K HN 0.486 nan 8.250 nan 0.000 0.453 69 H N -0.245 118.391 119.070 -0.722 0.000 3.004 69 H HA 0.174 4.729 4.556 -0.001 0.000 0.316 69 H C -0.026 175.086 175.328 -0.360 0.000 1.014 69 H CA 0.953 56.542 56.048 -0.765 0.000 1.454 69 H CB 0.367 29.960 29.762 -0.282 0.000 1.472 69 H HN 0.684 nan 8.280 nan 0.000 0.571 70 G N 2.252 110.555 108.800 -0.828 0.000 3.135 70 G HA2 0.562 4.522 3.960 -0.001 0.000 0.278 70 G HA3 0.562 4.522 3.960 -0.001 0.000 0.278 70 G C -0.373 174.202 174.900 -0.541 0.000 1.302 70 G CA -0.525 44.262 45.100 -0.522 0.000 0.880 70 G HN 0.890 nan 8.290 nan 0.000 0.574 71 G N -1.196 107.446 108.800 -0.263 0.000 2.597 71 G HA2 0.602 4.561 3.960 -0.001 0.000 0.317 71 G HA3 0.602 4.561 3.960 -0.001 0.000 0.317 71 G C -1.357 173.484 174.900 -0.098 0.000 1.230 71 G CA -1.070 43.948 45.100 -0.137 0.000 0.996 71 G HN 0.296 nan 8.290 nan 0.000 0.490 72 P HA -0.088 nan 4.420 nan 0.000 0.216 72 P C 1.066 178.345 177.300 -0.035 0.000 1.150 72 P CA 1.297 64.385 63.100 -0.021 0.000 0.837 72 P CB 0.252 31.964 31.700 0.020 0.000 0.786 73 K N -0.835 119.545 120.400 -0.034 0.000 2.459 73 K HA 0.038 4.358 4.320 -0.001 0.000 0.193 73 K C 0.544 177.116 176.600 -0.048 0.000 1.030 73 K CA 0.258 56.524 56.287 -0.034 0.000 1.026 73 K CB -0.265 32.221 32.500 -0.024 0.000 0.809 73 K HN 0.226 nan 8.250 nan 0.000 0.504 74 D N 0.619 120.978 120.400 -0.068 0.000 2.354 74 D HA 0.048 4.688 4.640 -0.001 0.000 0.247 74 D C 1.401 177.653 176.300 -0.081 0.000 1.138 74 D CA 0.205 54.159 54.000 -0.077 0.000 0.958 74 D CB 0.962 41.700 40.800 -0.102 0.000 1.144 74 D HN 0.226 nan 8.370 nan 0.000 0.458 75 E N 0.302 120.457 120.200 -0.075 0.000 2.216 75 E HA -0.054 4.296 4.350 -0.001 0.000 0.192 75 E C 0.783 177.330 176.600 -0.088 0.000 0.973 75 E CA 0.518 56.874 56.400 -0.074 0.000 0.851 75 E CB -0.152 29.514 29.700 -0.056 0.000 0.804 75 E HN 0.400 nan 8.360 nan 0.000 0.477 76 E N 0.890 121.034 120.200 -0.093 0.000 1.986 76 E HA 0.331 4.680 4.350 -0.001 0.000 0.264 76 E C -0.238 176.265 176.600 -0.162 0.000 1.023 76 E CA -0.359 55.977 56.400 -0.106 0.000 0.834 76 E CB -0.251 29.395 29.700 -0.090 0.000 1.111 76 E HN 0.501 nan 8.360 nan 0.000 0.417 77 R N 1.734 122.128 120.500 -0.176 0.000 2.734 77 R HA 0.452 4.792 4.340 -0.001 0.000 0.271 77 R C -0.836 175.368 176.300 -0.160 0.000 1.021 77 R CA -0.956 54.993 56.100 -0.251 0.000 0.893 77 R CB 0.723 30.901 30.300 -0.203 0.000 1.244 77 R HN 0.320 nan 8.270 nan 0.000 0.464 78 H N -0.315 118.681 119.070 -0.124 0.000 2.615 78 H HA 0.114 4.669 4.556 -0.001 0.000 0.363 78 H C 1.059 176.287 175.328 -0.167 0.000 1.148 78 H CA -0.679 55.297 56.048 -0.120 0.000 1.401 78 H CB 1.751 31.493 29.762 -0.033 0.000 1.461 78 H HN 0.262 nan 8.280 nan 0.000 0.588 79 V N 2.257 122.091 119.914 -0.133 0.000 2.469 79 V HA -0.191 3.929 4.120 -0.001 0.000 0.251 79 V C 2.193 178.266 176.094 -0.035 0.000 1.064 79 V CA 2.329 64.507 62.300 -0.203 0.000 1.066 79 V CB -0.601 30.959 31.823 -0.439 0.000 0.667 79 V HN 1.054 nan 8.190 nan 0.000 0.461 80 G N -0.840 107.981 108.800 0.035 0.000 3.026 80 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.208 80 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.208 80 G C 0.118 175.040 174.900 0.037 0.000 1.169 80 G CA -0.151 45.004 45.100 0.092 0.000 0.788 80 G HN 0.429 nan 8.290 nan 0.000 0.533 81 D N 0.929 121.348 120.400 0.032 0.000 2.402 81 D HA 0.188 4.827 4.640 -0.001 0.000 0.235 81 D C 0.943 177.299 176.300 0.093 0.000 1.226 81 D CA 0.050 54.077 54.000 0.045 0.000 0.918 81 D CB 1.156 41.898 40.800 -0.097 0.000 1.043 81 D HN 0.123 nan 8.370 nan 0.000 0.506 82 L N 1.467 122.803 121.223 0.188 0.000 2.872 82 L HA 0.237 4.577 4.340 -0.001 0.000 0.245 82 L C 1.578 178.578 176.870 0.215 0.000 1.211 82 L CA -0.342 54.608 54.840 0.183 0.000 1.013 82 L CB -0.152 42.041 42.059 0.222 0.000 1.326 82 L HN 0.529 nan 8.230 nan 0.000 0.525 83 G N 1.285 110.209 108.800 0.206 0.000 2.561 83 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.289 83 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.289 83 G C -0.032 174.975 174.900 0.178 0.000 1.169 83 G CA -0.158 45.047 45.100 0.176 0.000 0.980 83 G HN 0.374 nan 8.290 nan 0.000 0.550 84 N N -0.051 118.721 118.700 0.120 0.000 2.262 84 N HA 0.592 5.331 4.740 -0.001 0.000 0.295 84 N C -0.182 175.334 175.510 0.010 0.000 1.161 84 N CA 0.190 53.292 53.050 0.086 0.000 0.767 84 N CB 2.632 41.152 38.487 0.054 0.000 1.499 84 N HN 1.139 nan 8.380 nan 0.000 0.476 85 V N -1.433 118.465 119.914 -0.026 0.000 2.881 85 V HA 0.750 4.870 4.120 -0.001 0.000 0.316 85 V C -0.034 176.057 176.094 -0.006 0.000 1.070 85 V CA -0.454 61.766 62.300 -0.134 0.000 0.976 85 V CB 1.653 33.265 31.823 -0.352 0.000 1.038 85 V HN 0.596 nan 8.190 nan 0.000 0.446 86 T N 2.523 117.065 114.554 -0.020 0.000 2.815 86 T HA 0.743 5.093 4.350 -0.001 0.000 0.289 86 T C 0.031 174.756 174.700 0.041 0.000 1.000 86 T CA 0.078 62.193 62.100 0.026 0.000 0.958 86 T CB 1.127 69.990 68.868 -0.008 0.000 0.944 86 T HN 1.309 nan 8.240 nan 0.000 0.442 87 A N 3.592 126.486 122.820 0.124 0.000 2.401 87 A HA 0.553 4.872 4.320 -0.001 0.000 0.259 87 A C 0.597 178.209 177.584 0.046 0.000 1.103 87 A CA -0.727 51.360 52.037 0.083 0.000 0.789 87 A CB 0.099 19.190 19.000 0.151 0.000 1.035 87 A HN 0.873 nan 8.150 nan 0.000 0.491 88 D N 1.665 122.076 120.400 0.019 0.000 2.376 88 D HA 0.132 4.772 4.640 -0.001 0.000 0.268 88 D C 1.296 177.606 176.300 0.017 0.000 1.252 88 D CA 0.268 54.274 54.000 0.010 0.000 1.041 88 D CB 0.085 40.885 40.800 -0.000 0.000 1.109 88 D HN 0.336 nan 8.370 nan 0.000 0.552 89 K N -1.090 119.316 120.400 0.010 0.000 2.211 89 K HA -0.046 4.274 4.320 -0.001 0.000 0.203 89 K C 1.187 177.794 176.600 0.011 0.000 1.050 89 K CA 0.935 57.229 56.287 0.011 0.000 0.945 89 K CB -1.180 31.324 32.500 0.007 0.000 0.732 89 K HN 0.454 nan 8.250 nan 0.000 0.451 90 N N 0.786 119.490 118.700 0.007 0.000 2.461 90 N HA 0.118 4.857 4.740 -0.001 0.000 0.188 90 N C 1.246 176.758 175.510 0.003 0.000 1.134 90 N CA 0.957 54.009 53.050 0.003 0.000 0.878 90 N CB 0.394 38.880 38.487 -0.001 0.000 0.972 90 N HN 0.691 nan 8.380 nan 0.000 0.456 91 G N -0.184 108.622 108.800 0.009 0.000 2.136 91 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.242 91 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.242 91 G C -0.238 174.655 174.900 -0.012 0.000 0.989 91 G CA 0.098 45.202 45.100 0.008 0.000 0.682 91 G HN 0.194 nan 8.290 nan 0.000 0.522 92 V N 0.783 120.690 119.914 -0.012 0.000 2.370 92 V HA 0.763 4.883 4.120 -0.001 0.000 0.279 92 V C 0.617 176.692 176.094 -0.031 0.000 1.029 92 V CA -0.128 62.156 62.300 -0.026 0.000 0.870 92 V CB 1.491 33.301 31.823 -0.022 0.000 0.984 92 V HN 1.109 nan 8.190 nan 0.000 0.451 93 A N 6.763 129.550 122.820 -0.056 0.000 2.288 93 A HA 0.786 5.105 4.320 -0.001 0.000 0.320 93 A C -0.578 176.947 177.584 -0.098 0.000 1.217 93 A CA -0.526 51.465 52.037 -0.076 0.000 0.840 93 A CB 0.516 19.453 19.000 -0.104 0.000 1.179 93 A HN 0.626 nan 8.150 nan 0.000 0.504 94 I N 3.803 124.320 120.570 -0.089 0.000 2.312 94 I HA 0.225 4.395 4.170 -0.001 0.000 0.290 94 I C -0.134 175.907 176.117 -0.125 0.000 1.008 94 I CA -0.297 60.951 61.300 -0.087 0.000 1.226 94 I CB 1.124 39.089 38.000 -0.059 0.000 1.371 94 I HN 0.288 nan 8.210 nan 0.000 0.468 95 V N 6.229 126.052 119.914 -0.152 0.000 2.465 95 V HA 0.345 4.465 4.120 -0.001 0.000 0.279 95 V C -0.059 175.968 176.094 -0.112 0.000 1.045 95 V CA -0.201 61.982 62.300 -0.196 0.000 0.938 95 V CB 1.589 33.245 31.823 -0.278 0.000 0.986 95 V HN 0.673 nan 8.190 nan 0.000 0.467 96 D N 4.668 125.015 120.400 -0.089 0.000 2.351 96 D HA 0.401 5.041 4.640 -0.001 0.000 0.235 96 D C -1.037 175.248 176.300 -0.026 0.000 1.331 96 D CA -0.139 53.832 54.000 -0.048 0.000 0.959 96 D CB 0.646 41.424 40.800 -0.037 0.000 1.432 96 D HN 0.401 nan 8.370 nan 0.000 0.544 97 I N 1.301 121.868 120.570 -0.004 0.000 2.646 97 I HA 0.530 4.700 4.170 -0.001 0.000 0.299 97 I C -0.398 175.742 176.117 0.039 0.000 1.036 97 I CA -1.203 60.114 61.300 0.029 0.000 1.074 97 I CB 2.647 40.694 38.000 0.079 0.000 1.258 97 I HN -0.040 nan 8.210 nan 0.000 0.430 98 V N 3.303 123.242 119.914 0.042 0.000 2.443 98 V HA 0.366 4.486 4.120 -0.001 0.000 0.293 98 V C -1.132 174.992 176.094 0.051 0.000 1.021 98 V CA -0.421 61.906 62.300 0.045 0.000 0.848 98 V CB 1.717 33.559 31.823 0.032 0.000 0.998 98 V HN 0.712 nan 8.190 nan 0.000 0.424 99 D N 5.553 125.994 120.400 0.067 0.000 2.646 99 D HA 0.634 5.274 4.640 -0.001 0.000 0.245 99 D C -2.072 174.257 176.300 0.048 0.000 1.099 99 D CA -1.655 52.380 54.000 0.058 0.000 0.849 99 D CB 3.503 44.351 40.800 0.080 0.000 1.448 99 D HN 0.278 nan 8.370 nan 0.000 0.489 100 P HA 0.143 nan 4.420 nan 0.000 0.264 100 P C 0.947 178.240 177.300 -0.012 0.000 1.259 100 P CA 0.054 63.161 63.100 0.012 0.000 0.841 100 P CB 0.766 32.465 31.700 -0.001 0.000 1.232 101 L N -0.229 120.971 121.223 -0.037 0.000 2.269 101 L HA 0.218 4.558 4.340 -0.001 0.000 0.200 101 L C 1.366 178.197 176.870 -0.064 0.000 1.069 101 L CA 0.193 54.959 54.840 -0.123 0.000 0.804 101 L CB -0.127 41.826 42.059 -0.176 0.000 0.987 101 L HN -0.155 nan 8.230 nan 0.000 0.468 102 I N -2.201 118.389 120.570 0.033 0.000 2.754 102 I HA 0.156 4.325 4.170 -0.001 0.000 0.285 102 I C 0.159 176.363 176.117 0.146 0.000 1.166 102 I CA 0.221 61.595 61.300 0.125 0.000 1.417 102 I CB 0.983 39.077 38.000 0.157 0.000 1.382 102 I HN -0.077 nan 8.210 nan 0.000 0.588 103 S N 3.820 119.631 115.700 0.184 0.000 2.595 103 S HA 0.581 5.051 4.470 -0.001 0.000 0.281 103 S C 0.207 174.858 174.600 0.086 0.000 1.117 103 S CA -0.899 57.391 58.200 0.151 0.000 0.873 103 S CB 1.795 65.123 63.200 0.212 0.000 1.108 103 S HN 0.714 nan 8.310 nan 0.000 0.477 104 L N 2.146 123.404 121.223 0.058 0.000 2.607 104 L HA 0.330 4.669 4.340 -0.001 0.000 0.228 104 L C 0.082 176.956 176.870 0.007 0.000 1.123 104 L CA 0.017 54.862 54.840 0.008 0.000 0.890 104 L CB -0.005 42.065 42.059 0.018 0.000 1.103 104 L HN 0.684 nan 8.230 nan 0.000 0.468 105 S N -1.851 113.867 115.700 0.029 0.000 2.567 105 S HA 0.785 5.255 4.470 -0.001 0.000 0.270 105 S C -0.187 174.424 174.600 0.018 0.000 1.152 105 S CA -0.235 57.974 58.200 0.015 0.000 0.835 105 S CB 2.199 65.407 63.200 0.014 0.000 1.115 105 S HN 0.302 nan 8.310 nan 0.000 0.459 106 G N 0.727 109.521 108.800 -0.010 0.000 2.660 106 G HA2 0.240 4.199 3.960 -0.001 0.000 0.215 106 G HA3 0.240 4.199 3.960 -0.001 0.000 0.215 106 G C 0.571 175.426 174.900 -0.076 0.000 1.345 106 G CA 0.725 45.800 45.100 -0.043 0.000 0.877 106 G HN 1.803 nan 8.290 nan 0.000 0.549 107 E N -1.848 118.235 120.200 -0.195 0.000 2.110 107 E HA -0.058 4.291 4.350 -0.001 0.000 0.193 107 E C 2.026 178.517 176.600 -0.181 0.000 0.988 107 E CA 2.269 58.510 56.400 -0.266 0.000 0.804 107 E CB -0.410 nan 29.700 nan 0.000 0.745 107 E HN 0.890 nan 8.360 nan 0.000 0.458 108 Y N 0.700 121.085 120.300 0.142 0.000 2.537 108 Y HA 0.384 4.933 4.550 -0.001 0.000 0.303 108 Y C 1.346 177.419 175.900 0.289 0.000 1.176 108 Y CA -0.518 57.731 58.100 0.248 0.000 1.273 108 Y CB -0.558 37.968 38.460 0.110 0.000 1.110 108 Y HN 0.123 nan 8.280 nan 0.000 0.518 109 S N 1.410 117.232 115.700 0.203 0.000 2.537 109 S HA 0.114 4.583 4.470 -0.001 0.000 0.286 109 S C 1.132 175.699 174.600 -0.054 0.000 1.299 109 S CA -0.390 57.850 58.200 0.067 0.000 1.067 109 S CB 0.049 63.242 63.200 -0.011 0.000 0.864 109 S HN 0.502 nan 8.310 nan 0.000 0.494 110 I N 3.228 123.738 120.570 -0.098 0.000 3.928 110 I HA 0.399 4.568 4.170 -0.001 0.000 0.335 110 I C -0.152 175.792 176.117 -0.289 0.000 1.325 110 I CA -0.614 60.529 61.300 -0.262 0.000 1.107 110 I CB 0.023 37.911 38.000 -0.186 0.000 1.014 110 I HN 0.365 nan 8.210 nan 0.000 0.400 111 I N 3.653 124.090 120.570 -0.221 0.000 2.683 111 I HA 0.122 4.292 4.170 -0.001 0.000 0.286 111 I C 1.549 177.562 176.117 -0.172 0.000 1.175 111 I CA 1.235 62.418 61.300 -0.195 0.000 1.429 111 I CB -0.138 37.785 38.000 -0.128 0.000 1.371 111 I HN 0.622 nan 8.210 nan 0.000 0.569 112 G N 6.226 114.937 108.800 -0.149 0.000 2.176 112 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.253 112 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.253 112 G C 0.539 175.368 174.900 -0.120 0.000 0.979 112 G CA -0.188 44.846 45.100 -0.110 0.000 0.641 112 G HN 0.590 nan 8.290 nan 0.000 0.530 113 R N -0.527 119.866 120.500 -0.178 0.000 2.893 113 R HA 0.705 5.044 4.340 -0.001 0.000 0.245 113 R C -0.636 175.597 176.300 -0.112 0.000 1.192 113 R CA -0.433 55.559 56.100 -0.180 0.000 1.077 113 R CB 0.861 30.960 30.300 -0.335 0.000 1.253 113 R HN 0.111 nan 8.270 nan 0.000 0.505 114 T N 1.536 116.056 114.554 -0.056 0.000 2.797 114 T HA 0.273 4.622 4.350 -0.001 0.000 0.279 114 T C -0.447 174.251 174.700 -0.003 0.000 0.991 114 T CA -0.587 61.500 62.100 -0.022 0.000 0.979 114 T CB 1.101 69.968 68.868 -0.000 0.000 0.943 114 T HN 0.159 nan 8.240 nan 0.000 0.444 115 M N 4.386 123.975 119.600 -0.018 0.000 2.162 115 M HA 0.402 4.881 4.480 -0.001 0.000 0.356 115 M C -1.014 175.245 176.300 -0.068 0.000 1.303 115 M CA -0.729 54.539 55.300 -0.052 0.000 1.116 115 M CB 0.145 32.745 32.600 0.000 0.000 1.632 115 M HN 0.338 nan 8.290 nan 0.000 0.469 116 V N 5.437 125.307 119.914 -0.074 0.000 2.604 116 V HA 0.592 4.712 4.120 -0.001 0.000 0.305 116 V C -0.959 175.090 176.094 -0.075 0.000 1.043 116 V CA -0.957 61.258 62.300 -0.141 0.000 0.888 116 V CB 2.072 33.694 31.823 -0.335 0.000 0.995 116 V HN 0.585 nan 8.190 nan 0.000 0.429 117 V N 5.253 125.128 119.914 -0.064 0.000 2.398 117 V HA 0.534 4.654 4.120 -0.001 0.000 0.286 117 V C -0.204 175.856 176.094 -0.057 0.000 1.026 117 V CA -0.235 62.115 62.300 0.084 0.000 0.868 117 V CB 1.088 32.993 31.823 0.136 0.000 0.982 117 V HN 0.902 nan 8.190 nan 0.000 0.443 118 H N 3.595 122.740 119.070 0.125 0.000 2.517 118 H HA 0.290 4.845 4.556 -0.000 0.000 0.346 118 H C 0.635 176.097 175.328 0.224 0.000 1.222 118 H CA -0.091 56.049 56.048 0.154 0.000 1.314 118 H CB 1.926 31.800 29.762 0.186 0.000 1.609 118 H HN 0.783 nan 8.280 nan 0.000 0.571 119 E N 0.605 121.008 120.200 0.338 0.000 2.031 119 E HA -0.110 4.240 4.350 -0.001 0.000 0.193 119 E C -0.104 176.690 176.600 0.322 0.000 0.994 119 E CA 1.083 57.660 56.400 0.295 0.000 0.800 119 E CB 0.321 30.136 29.700 0.191 0.000 0.752 119 E HN 0.327 nan 8.360 nan 0.000 0.447 120 K N 0.524 121.053 120.400 0.216 0.000 2.168 120 K HA 0.399 4.719 4.320 -0.001 0.000 0.239 120 K C -2.505 174.132 176.600 0.061 0.000 0.999 120 K CA -2.430 53.905 56.287 0.080 0.000 0.900 120 K CB 0.517 33.055 32.500 0.063 0.000 1.111 120 K HN -0.060 nan 8.250 nan 0.000 0.452 121 P HA 0.048 nan 4.420 nan 0.000 0.275 121 P C -0.661 176.674 177.300 0.060 0.000 1.228 121 P CA -0.219 62.883 63.100 0.003 0.000 0.786 121 P CB 0.398 32.075 31.700 -0.038 0.000 0.927 122 D N 1.570 122.033 120.400 0.106 0.000 2.317 122 D HA -0.006 4.634 4.640 -0.001 0.000 0.252 122 D C 0.501 176.891 176.300 0.150 0.000 1.174 122 D CA -0.113 54.000 54.000 0.188 0.000 0.866 122 D CB 0.331 41.324 40.800 0.322 0.000 1.127 122 D HN 0.314 nan 8.370 nan 0.000 0.467 123 D N 4.004 124.482 120.400 0.130 0.000 2.352 123 D HA -0.104 4.535 4.640 -0.001 0.000 0.232 123 D C 1.174 177.542 176.300 0.113 0.000 1.055 123 D CA -0.031 54.025 54.000 0.093 0.000 0.891 123 D CB -0.623 40.212 40.800 0.058 0.000 0.897 123 D HN 0.585 nan 8.370 nan 0.000 0.529 124 L N -1.546 119.784 121.223 0.178 0.000 3.976 124 L HA -0.247 4.092 4.340 -0.001 0.000 0.418 124 L C 1.338 178.237 176.870 0.048 0.000 1.177 124 L CA 0.250 55.143 54.840 0.089 0.000 0.968 124 L CB -2.354 39.712 42.059 0.011 0.000 1.933 124 L HN 0.402 nan 8.230 nan 0.000 0.976 125 G N -1.305 107.619 108.800 0.208 0.000 2.143 125 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.248 125 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.248 125 G C 0.367 175.293 174.900 0.043 0.000 0.991 125 G CA 0.492 45.675 45.100 0.139 0.000 0.689 125 G HN 0.311 nan 8.290 nan 0.000 0.522 126 R N -0.628 119.895 120.500 0.039 0.000 2.767 126 R HA 0.520 4.860 4.340 -0.001 0.000 0.377 126 R C 1.883 178.194 176.300 0.019 0.000 1.151 126 R CA 0.705 56.815 56.100 0.016 0.000 1.046 126 R CB 0.436 30.741 30.300 0.008 0.000 1.404 126 R HN 0.798 nan 8.270 nan 0.000 0.580 127 G N -0.594 108.221 108.800 0.024 0.000 2.796 127 G HA2 0.302 4.261 3.960 -0.001 0.000 0.210 127 G HA3 0.302 4.261 3.960 -0.001 0.000 0.210 127 G C 1.070 175.976 174.900 0.010 0.000 1.146 127 G CA 0.441 45.552 45.100 0.018 0.000 0.779 127 G HN 0.831 nan 8.290 nan 0.000 0.535 128 G N 0.248 109.052 108.800 0.008 0.000 2.225 128 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.264 128 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.264 128 G C -0.186 174.716 174.900 0.003 0.000 1.060 128 G CA 0.406 45.508 45.100 0.004 0.000 0.833 128 G HN 1.321 nan 8.290 nan 0.000 0.498 129 N N -2.137 116.565 118.700 0.002 0.000 2.710 129 N HA 0.429 5.168 4.740 -0.001 0.000 0.257 129 N C 0.307 175.816 175.510 -0.002 0.000 1.327 129 N CA -0.256 52.794 53.050 0.000 0.000 0.861 129 N CB 0.728 39.215 38.487 -0.001 0.000 1.532 129 N HN 0.048 nan 8.380 nan 0.000 0.499 130 E N -0.086 120.112 120.200 -0.004 0.000 2.058 130 E HA -0.274 4.076 4.350 -0.001 0.000 0.194 130 E C 0.887 177.480 176.600 -0.013 0.000 0.997 130 E CA 1.404 57.801 56.400 -0.005 0.000 0.801 130 E CB 0.062 29.759 29.700 -0.005 0.000 0.746 130 E HN 0.645 nan 8.360 nan 0.000 0.450 131 E N 0.373 120.562 120.200 -0.019 0.000 2.114 131 E HA -0.228 4.122 4.350 -0.001 0.000 0.199 131 E C 1.953 178.520 176.600 -0.056 0.000 1.008 131 E CA 1.468 57.846 56.400 -0.037 0.000 0.810 131 E CB -0.597 29.085 29.700 -0.030 0.000 0.739 131 E HN 0.173 nan 8.360 nan 0.000 0.456 132 S N -1.161 114.522 115.700 -0.029 0.000 2.400 132 S HA -0.166 4.303 4.470 -0.001 0.000 0.232 132 S C 1.922 176.530 174.600 0.014 0.000 1.025 132 S CA 2.101 60.293 58.200 -0.014 0.000 0.993 132 S CB -0.622 62.589 63.200 0.019 0.000 0.808 132 S HN 0.580 nan 8.310 nan 0.000 0.478 133 T N -2.049 112.511 114.554 0.011 0.000 3.113 133 T HA 0.247 4.597 4.350 -0.001 0.000 0.256 133 T C 1.395 176.122 174.700 0.044 0.000 1.131 133 T CA 0.334 62.455 62.100 0.035 0.000 1.074 133 T CB -0.038 68.837 68.868 0.012 0.000 0.944 133 T HN 0.415 nan 8.240 nan 0.000 0.516 134 K N 0.736 121.126 120.400 -0.016 0.000 2.286 134 K HA 0.133 4.452 4.320 -0.001 0.000 0.203 134 K C 2.025 178.512 176.600 -0.189 0.000 1.078 134 K CA 1.119 57.393 56.287 -0.022 0.000 0.957 134 K CB 0.515 32.982 32.500 -0.055 0.000 1.018 134 K HN 0.451 nan 8.250 nan 0.000 0.484 135 T N -3.550 110.773 114.554 -0.385 0.000 3.087 135 T HA 0.234 4.584 4.350 -0.001 0.000 0.283 135 T C 1.103 175.311 174.700 -0.820 0.000 0.956 135 T CA 0.352 62.078 62.100 -0.624 0.000 0.894 135 T CB 1.068 69.727 68.868 -0.348 0.000 1.160 135 T HN 0.291 nan 8.240 nan 0.000 0.532 136 G N 2.697 111.053 108.800 -0.739 0.000 2.153 136 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.252 136 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.252 136 G C 0.381 175.232 174.900 -0.082 0.000 0.994 136 G CA 0.066 45.013 45.100 -0.256 0.000 0.698 136 G HN 0.657 nan 8.290 nan 0.000 0.521 137 N N -2.010 116.625 118.700 -0.107 0.000 2.721 137 N HA -0.285 4.455 4.740 -0.001 0.000 0.249 137 N C 1.435 176.937 175.510 -0.014 0.000 1.072 137 N CA 1.436 54.461 53.050 -0.042 0.000 0.710 137 N CB -1.258 37.223 38.487 -0.010 0.000 0.993 137 N HN 1.539 nan 8.380 nan 0.000 0.547 138 A N -0.138 122.654 122.820 -0.047 0.000 2.235 138 A HA 0.389 4.709 4.320 -0.001 0.000 0.208 138 A C 1.604 179.241 177.584 0.087 0.000 1.172 138 A CA 1.503 53.524 52.037 -0.027 0.000 0.786 138 A CB -0.278 18.622 19.000 -0.168 0.000 0.804 138 A HN 1.058 nan 8.150 nan 0.000 0.479 139 G N -0.158 108.702 108.800 0.101 0.000 2.601 139 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.261 139 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.261 139 G C 0.468 175.561 174.900 0.323 0.000 1.289 139 G CA 0.559 45.760 45.100 0.168 0.000 0.920 139 G HN 1.878 nan 8.290 nan 0.000 0.571 140 S N -0.118 115.716 115.700 0.222 0.000 2.559 140 S HA 0.359 4.829 4.470 -0.001 0.000 0.282 140 S C 0.571 175.260 174.600 0.149 0.000 1.336 140 S CA 0.899 59.203 58.200 0.173 0.000 1.037 140 S CB 0.508 63.765 63.200 0.095 0.000 0.853 140 S HN 0.812 nan 8.310 nan 0.000 0.523 141 R N 2.351 122.848 120.500 -0.005 0.000 2.207 141 R HA 0.358 4.698 4.340 -0.001 0.000 0.334 141 R C 0.670 176.900 176.300 -0.118 0.000 1.013 141 R CA -0.434 55.537 56.100 -0.214 0.000 0.858 141 R CB 0.563 30.725 30.300 -0.230 0.000 1.094 141 R HN 0.664 nan 8.270 nan 0.000 0.457 142 L N 1.375 122.532 121.223 -0.109 0.000 2.127 142 L HA 0.172 4.512 4.340 -0.001 0.000 0.203 142 L C 0.868 177.698 176.870 -0.066 0.000 1.080 142 L CA 0.778 55.581 54.840 -0.062 0.000 0.768 142 L CB 0.021 42.045 42.059 -0.059 0.000 0.924 142 L HN 0.623 nan 8.230 nan 0.000 0.444 143 A N -1.080 121.692 122.820 -0.081 0.000 2.539 143 A HA 0.630 4.950 4.320 -0.001 0.000 0.296 143 A C -1.084 176.457 177.584 -0.072 0.000 1.073 143 A CA -0.543 51.458 52.037 -0.060 0.000 0.700 143 A CB 1.512 20.488 19.000 -0.039 0.000 1.296 143 A HN 0.326 nan 8.150 nan 0.000 0.405 144 c N -0.950 117.617 118.600 -0.055 0.000 3.311 144 c HA 1.036 5.606 4.570 -0.001 0.000 0.325 144 c C 0.022 174.094 174.090 -0.030 0.000 1.352 144 c CA -0.070 56.224 56.329 -0.058 0.000 1.308 144 c CB 1.216 43.666 42.510 -0.099 0.000 1.619 144 c HN 2.291 nan 8.230 nan 0.000 0.469 145 G N 0.033 108.821 108.800 -0.020 0.000 2.698 145 G HA2 0.632 4.591 3.960 -0.001 0.000 0.293 145 G HA3 0.632 4.591 3.960 -0.001 0.000 0.293 145 G C -1.583 173.309 174.900 -0.014 0.000 1.437 145 G CA -0.525 44.570 45.100 -0.010 0.000 0.852 145 G HN 1.235 nan 8.290 nan 0.000 0.499 146 V N 1.337 121.239 119.914 -0.019 0.000 2.583 146 V HA 0.300 4.419 4.120 -0.001 0.000 0.287 146 V C 0.499 176.563 176.094 -0.049 0.000 1.051 146 V CA -0.293 61.985 62.300 -0.035 0.000 1.010 146 V CB 1.290 33.095 31.823 -0.030 0.000 0.988 146 V HN 0.537 nan 8.190 nan 0.000 0.478 147 I N 4.155 124.667 120.570 -0.098 0.000 2.352 147 I HA 0.469 4.639 4.170 -0.001 0.000 0.290 147 I C 0.922 176.956 176.117 -0.137 0.000 1.036 147 I CA 0.504 61.709 61.300 -0.157 0.000 1.336 147 I CB 0.803 38.593 38.000 -0.351 0.000 1.407 147 I HN 0.744 nan 8.210 nan 0.000 0.497 148 G N 6.354 115.102 108.800 -0.086 0.000 2.511 148 G HA2 0.677 4.637 3.960 -0.001 0.000 0.318 148 G HA3 0.677 4.637 3.960 -0.001 0.000 0.318 148 G C -0.482 174.392 174.900 -0.043 0.000 1.210 148 G CA -0.836 44.229 45.100 -0.058 0.000 0.969 148 G HN 0.464 nan 8.290 nan 0.000 0.484 149 I N 1.093 121.645 120.570 -0.029 0.000 2.618 149 I HA 0.338 4.507 4.170 -0.001 0.000 0.284 149 I C 0.873 177.002 176.117 0.020 0.000 1.146 149 I CA 0.215 61.511 61.300 -0.008 0.000 1.425 149 I CB 1.064 39.059 38.000 -0.009 0.000 1.383 149 I HN 0.491 nan 8.210 nan 0.000 0.562 150 A N 6.863 129.711 122.820 0.046 0.000 2.354 150 A HA 0.529 4.849 4.320 -0.001 0.000 0.321 150 A C -0.169 177.453 177.584 0.062 0.000 1.125 150 A CA -0.807 51.273 52.037 0.070 0.000 0.799 150 A CB 1.221 20.295 19.000 0.124 0.000 1.293 150 A HN 0.724 nan 8.150 nan 0.000 0.452 151 K N 0.000 120.435 120.400 0.059 0.000 2.780 151 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 151 K CA 0.000 56.314 56.287 0.045 0.000 0.838 151 K CB 0.000 32.523 32.500 0.038 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543