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 2vay_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKDTDSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV QMMTAK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.025 176.000 0.042 0.000 1.003 3 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 3 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 4 L N 1.902 123.159 121.223 0.057 0.000 2.543 4 L HA 0.384 4.762 4.340 0.063 0.000 0.285 4 L C 0.227 177.129 176.870 0.053 0.000 1.236 4 L CA 1.244 56.130 54.840 0.076 0.000 0.871 4 L CB 0.229 42.343 42.059 0.091 0.000 1.121 4 L HN 1.004 nan 8.230 nan 0.000 0.501 5 T N -2.074 112.511 114.554 0.050 0.000 2.883 5 T HA 0.191 4.578 4.350 0.063 0.000 0.296 5 T C 0.534 175.258 174.700 0.040 0.000 1.117 5 T CA -0.839 61.282 62.100 0.034 0.000 1.006 5 T CB 1.793 70.669 68.868 0.014 0.000 1.191 5 T HN 0.691 nan 8.240 nan 0.000 0.508 6 E N 0.331 120.552 120.200 0.034 0.000 2.097 6 E HA -0.259 4.129 4.350 0.063 0.000 0.196 6 E C 1.649 178.268 176.600 0.031 0.000 1.000 6 E CA 1.795 58.218 56.400 0.038 0.000 0.804 6 E CB 0.015 29.731 29.700 0.027 0.000 0.740 6 E HN 0.798 nan 8.360 nan 0.000 0.454 7 E N 0.072 120.277 120.200 0.009 0.000 2.047 7 E HA -0.228 4.160 4.350 0.063 0.000 0.191 7 E C 2.202 178.779 176.600 -0.038 0.000 0.987 7 E CA 1.034 57.428 56.400 -0.010 0.000 0.799 7 E CB -0.001 29.688 29.700 -0.020 0.000 0.752 7 E HN 0.325 nan 8.360 nan 0.000 0.449 8 Q N 0.209 119.968 119.800 -0.069 0.000 2.197 8 Q HA -0.174 4.204 4.340 0.063 0.000 0.207 8 Q C 2.218 178.110 176.000 -0.180 0.000 0.984 8 Q CA 1.441 57.123 55.803 -0.201 0.000 0.869 8 Q CB -0.072 28.570 28.738 -0.159 0.000 0.906 8 Q HN 0.409 nan 8.270 nan 0.000 0.426 9 I N -0.143 120.468 120.570 0.067 0.000 2.315 9 I HA -0.244 3.964 4.170 0.063 0.000 0.248 9 I C 2.223 178.499 176.117 0.265 0.000 1.117 9 I CA 0.802 62.267 61.300 0.274 0.000 1.404 9 I CB -0.263 37.884 38.000 0.245 0.000 1.071 9 I HN 0.178 nan 8.210 nan 0.000 0.419 10 A N 0.349 123.237 122.820 0.112 0.000 1.968 10 A HA -0.163 4.194 4.320 0.063 0.000 0.217 10 A C 2.152 179.788 177.584 0.087 0.000 1.169 10 A CA 1.236 53.321 52.037 0.079 0.000 0.638 10 A CB -0.417 18.601 19.000 0.030 0.000 0.812 10 A HN 0.408 nan 8.150 nan 0.000 0.446 11 E N -1.090 119.116 120.200 0.010 0.000 2.204 11 E HA -0.095 4.292 4.350 0.063 0.000 0.194 11 E C 1.505 178.190 176.600 0.140 0.000 0.989 11 E CA 0.878 57.269 56.400 -0.016 0.000 0.824 11 E CB -0.228 29.360 29.700 -0.185 0.000 0.756 11 E HN 0.799 nan 8.360 nan 0.000 0.477 12 F N 0.754 120.873 119.950 0.282 0.000 2.234 12 F HA -0.061 4.488 4.527 0.037 0.000 0.296 12 F C 2.420 178.588 175.800 0.614 0.000 1.089 12 F CA 0.274 58.549 58.000 0.458 0.000 1.343 12 F CB 0.239 39.483 39.000 0.406 0.000 1.040 12 F HN -0.119 nan 8.300 nan 0.000 0.498 13 K N 1.101 121.870 120.400 0.615 0.000 2.211 13 K HA -0.150 4.208 4.320 0.063 0.000 0.203 13 K C 1.557 178.297 176.600 0.235 0.000 1.050 13 K CA 1.243 57.671 56.287 0.235 0.000 0.945 13 K CB -0.187 32.236 32.500 -0.128 0.000 0.732 13 K HN 0.238 nan 8.250 nan 0.000 0.451 14 E N -0.215 120.134 120.200 0.247 0.000 2.007 14 E HA -0.205 4.182 4.350 0.063 0.000 0.194 14 E C 2.004 178.746 176.600 0.236 0.000 0.999 14 E CA 1.270 57.778 56.400 0.181 0.000 0.811 14 E CB -0.328 29.462 29.700 0.149 0.000 0.762 14 E HN 0.419 nan 8.360 nan 0.000 0.450 15 A N 1.021 124.068 122.820 0.379 0.000 1.917 15 A HA -0.237 4.121 4.320 0.063 0.000 0.219 15 A C 2.017 179.854 177.584 0.421 0.000 1.182 15 A CA 1.564 53.889 52.037 0.480 0.000 0.633 15 A CB -0.890 18.561 19.000 0.751 0.000 0.819 15 A HN 0.375 nan 8.150 nan 0.000 0.448 16 F N 1.784 121.745 119.950 0.018 0.000 2.186 16 F HA -0.182 4.398 4.527 0.089 0.000 0.299 16 F C 2.716 178.445 175.800 -0.118 0.000 1.090 16 F CA 1.948 59.653 58.000 -0.491 0.000 1.307 16 F CB -0.177 38.500 39.000 -0.538 0.000 1.019 16 F HN 0.333 nan 8.300 nan 0.000 0.489 17 S N 0.367 116.129 115.700 0.103 0.000 2.402 17 S HA -0.211 4.297 4.470 0.063 0.000 0.229 17 S C 1.979 176.523 174.600 -0.093 0.000 1.021 17 S CA 1.105 59.308 58.200 0.004 0.000 0.974 17 S CB -1.105 62.118 63.200 0.039 0.000 0.800 17 S HN 0.451 nan 8.310 nan 0.000 0.484 18 L N 0.650 121.809 121.223 -0.106 0.000 2.012 18 L HA 0.048 4.425 4.340 0.063 0.000 0.210 18 L C 2.008 178.638 176.870 -0.400 0.000 1.073 18 L CA 1.813 56.492 54.840 -0.268 0.000 0.748 18 L CB -0.851 40.985 42.059 -0.372 0.000 0.891 18 L HN 0.285 nan 8.230 nan 0.000 0.431 19 F N -0.517 119.313 119.950 -0.200 0.000 2.187 19 F HA -0.005 4.556 4.527 0.057 0.000 0.295 19 F C 1.318 176.940 175.800 -0.297 0.000 1.091 19 F CA 0.939 58.795 58.000 -0.240 0.000 1.308 19 F CB -0.608 38.221 39.000 -0.285 0.000 1.030 19 F HN 0.100 nan 8.300 nan 0.000 0.487 20 D N 0.925 121.161 120.400 -0.272 0.000 2.608 20 D HA 0.014 4.692 4.640 0.063 0.000 0.224 20 D C 1.253 177.477 176.300 -0.128 0.000 1.123 20 D CA 0.143 53.984 54.000 -0.264 0.000 1.030 20 D CB 0.029 40.570 40.800 -0.433 0.000 1.093 20 D HN -0.105 nan 8.370 nan 0.000 0.497 21 K N 1.222 121.566 120.400 -0.094 0.000 2.074 21 K HA -0.169 4.189 4.320 0.063 0.000 0.209 21 K C 1.058 177.631 176.600 -0.045 0.000 1.048 21 K CA 1.342 57.588 56.287 -0.069 0.000 0.926 21 K CB -0.260 32.205 32.500 -0.059 0.000 0.713 21 K HN 0.531 nan 8.250 nan 0.000 0.444 22 D N -0.743 119.637 120.400 -0.034 0.000 2.325 22 D HA 0.064 4.742 4.640 0.063 0.000 0.225 22 D C 0.898 177.194 176.300 -0.008 0.000 1.096 22 D CA 0.474 54.463 54.000 -0.018 0.000 0.844 22 D CB -0.387 40.406 40.800 -0.012 0.000 0.925 22 D HN 0.217 nan 8.370 nan 0.000 0.513 23 G N 2.284 111.079 108.800 -0.007 0.000 2.337 23 G HA2 -0.359 3.639 3.960 0.063 0.000 0.290 23 G HA3 -0.359 3.639 3.960 0.063 0.000 0.290 23 G C 0.646 175.567 174.900 0.036 0.000 1.003 23 G CA 0.713 45.824 45.100 0.019 0.000 0.825 23 G HN 0.595 nan 8.290 nan 0.000 0.509 24 D N -0.400 120.022 120.400 0.036 0.000 2.363 24 D HA 0.254 4.931 4.640 0.063 0.000 0.226 24 D C 1.745 178.093 176.300 0.080 0.000 1.020 24 D CA 0.656 54.682 54.000 0.044 0.000 0.892 24 D CB -0.643 40.176 40.800 0.031 0.000 0.900 24 D HN 1.493 nan 8.370 nan 0.000 0.531 25 G N 0.233 109.115 108.800 0.136 0.000 2.159 25 G HA2 -0.240 3.758 3.960 0.063 0.000 0.256 25 G HA3 -0.240 3.758 3.960 0.063 0.000 0.256 25 G C 0.353 175.454 174.900 0.334 0.000 0.977 25 G CA 0.688 45.925 45.100 0.228 0.000 0.652 25 G HN 0.908 nan 8.290 nan 0.000 0.531 26 T N -1.835 112.851 114.554 0.220 0.000 2.916 26 T HA 0.727 5.115 4.350 0.063 0.000 0.305 26 T C -0.437 174.272 174.700 0.016 0.000 1.119 26 T CA -0.886 61.328 62.100 0.189 0.000 1.008 26 T CB 2.406 71.342 68.868 0.114 0.000 1.129 26 T HN 0.592 nan 8.240 nan 0.000 0.480 27 I N 3.425 123.977 120.570 -0.030 0.000 2.321 27 I HA 0.388 4.596 4.170 0.063 0.000 0.291 27 I C 1.064 177.163 176.117 -0.030 0.000 0.998 27 I CA -0.682 60.548 61.300 -0.117 0.000 1.227 27 I CB 1.746 39.625 38.000 -0.203 0.000 1.368 27 I HN 0.961 nan 8.210 nan 0.000 0.466 28 T N 0.338 114.881 114.554 -0.019 0.000 2.912 28 T HA 0.237 4.625 4.350 0.063 0.000 0.280 28 T C 1.109 175.810 174.700 0.002 0.000 0.989 28 T CA -0.555 61.544 62.100 -0.001 0.000 0.995 28 T CB 1.535 70.404 68.868 0.002 0.000 1.077 28 T HN 0.541 nan 8.240 nan 0.000 0.531 29 T N 0.280 114.837 114.554 0.005 0.000 2.720 29 T HA -0.094 4.294 4.350 0.063 0.000 0.268 29 T C 1.842 176.551 174.700 0.014 0.000 1.037 29 T CA 1.607 63.711 62.100 0.007 0.000 1.144 29 T CB -0.348 68.523 68.868 0.006 0.000 0.864 29 T HN 0.742 nan 8.240 nan 0.000 0.444 30 K N 1.017 121.424 120.400 0.011 0.000 2.026 30 K HA -0.143 4.214 4.320 0.063 0.000 0.208 30 K C 2.257 178.868 176.600 0.018 0.000 1.048 30 K CA 1.498 57.792 56.287 0.012 0.000 0.929 30 K CB -0.055 32.449 32.500 0.006 0.000 0.713 30 K HN 0.395 nan 8.250 nan 0.000 0.439 31 E N 0.486 120.697 120.200 0.018 0.000 2.077 31 E HA -0.214 4.174 4.350 0.063 0.000 0.193 31 E C 1.985 178.635 176.600 0.083 0.000 0.989 31 E CA 1.131 57.548 56.400 0.029 0.000 0.800 31 E CB -0.126 29.580 29.700 0.011 0.000 0.746 31 E HN 0.203 nan 8.360 nan 0.000 0.452 32 L N 0.754 122.034 121.223 0.095 0.000 2.083 32 L HA -0.061 4.316 4.340 0.063 0.000 0.209 32 L C 2.130 179.073 176.870 0.121 0.000 1.083 32 L CA 2.193 57.126 54.840 0.155 0.000 0.752 32 L CB -0.908 41.186 42.059 0.058 0.000 0.899 32 L HN 0.091 nan 8.230 nan 0.000 0.433 33 G N -1.873 106.965 108.800 0.065 0.000 2.418 33 G HA2 -0.245 3.752 3.960 0.063 0.000 0.217 33 G HA3 -0.245 3.752 3.960 0.063 0.000 0.217 33 G C 1.437 176.361 174.900 0.039 0.000 1.158 33 G CA 1.148 46.275 45.100 0.045 0.000 0.771 33 G HN 0.434 nan 8.290 nan 0.000 0.545 34 T N 0.816 115.389 114.554 0.031 0.000 2.746 34 T HA -0.108 4.280 4.350 0.063 0.000 0.267 34 T C 2.568 177.269 174.700 0.001 0.000 1.039 34 T CA 1.306 63.412 62.100 0.010 0.000 1.142 34 T CB -0.231 68.634 68.868 -0.005 0.000 0.866 34 T HN 0.076 nan 8.240 nan 0.000 0.444 35 V N 1.589 121.510 119.914 0.011 0.000 2.358 35 V HA -0.136 4.022 4.120 0.063 0.000 0.246 35 V C 2.601 178.704 176.094 0.016 0.000 1.047 35 V CA 1.235 63.510 62.300 -0.041 0.000 1.035 35 V CB -0.554 31.185 31.823 -0.139 0.000 0.658 35 V HN 0.411 nan 8.190 nan 0.000 0.452 36 M N -0.305 119.343 119.600 0.080 0.000 2.108 36 M HA -0.145 4.372 4.480 0.063 0.000 0.261 36 M C 2.312 178.631 176.300 0.032 0.000 1.066 36 M CA 1.721 57.062 55.300 0.069 0.000 1.107 36 M CB -1.223 31.422 32.600 0.075 0.000 1.356 36 M HN 0.290 nan 8.290 nan 0.000 0.406 37 R N -0.060 120.455 120.500 0.025 0.000 2.115 37 R HA -0.078 4.300 4.340 0.063 0.000 0.230 37 R C 2.296 178.607 176.300 0.020 0.000 1.111 37 R CA 1.663 57.773 56.100 0.017 0.000 0.976 37 R CB -0.416 29.893 30.300 0.014 0.000 0.870 37 R HN 0.509 nan 8.270 nan 0.000 0.445 38 S N 0.447 116.155 115.700 0.014 0.000 2.474 38 S HA -0.012 4.495 4.470 0.063 0.000 0.235 38 S C 1.678 176.307 174.600 0.050 0.000 0.997 38 S CA 0.678 58.893 58.200 0.025 0.000 0.949 38 S CB -0.068 63.119 63.200 -0.021 0.000 0.766 38 S HN 0.253 nan 8.310 nan 0.000 0.517 39 L N 0.735 121.970 121.223 0.020 0.000 2.628 39 L HA 0.369 4.747 4.340 0.063 0.000 0.229 39 L C 1.664 178.533 176.870 -0.001 0.000 1.137 39 L CA 0.300 55.145 54.840 0.009 0.000 0.909 39 L CB -0.364 41.685 42.059 -0.017 0.000 1.137 39 L HN 0.581 nan 8.230 nan 0.000 0.470 40 G N -0.079 108.723 108.800 0.003 0.000 2.132 40 G HA2 -0.208 3.790 3.960 0.063 0.000 0.234 40 G HA3 -0.208 3.790 3.960 0.063 0.000 0.234 40 G C 0.121 175.011 174.900 -0.017 0.000 0.989 40 G CA -0.235 44.852 45.100 -0.023 0.000 0.676 40 G HN 0.396 nan 8.290 nan 0.000 0.522 41 Q N -0.622 119.176 119.800 -0.004 0.000 2.248 41 Q HA 0.592 4.970 4.340 0.063 0.000 0.263 41 Q C -0.481 175.521 176.000 0.004 0.000 1.007 41 Q CA -0.902 54.901 55.803 -0.000 0.000 0.877 41 Q CB 1.585 30.329 28.738 0.009 0.000 1.315 41 Q HN 0.167 nan 8.270 nan 0.000 0.454 42 N N 1.657 120.359 118.700 0.003 0.000 2.733 42 N HA 0.206 4.984 4.740 0.063 0.000 0.271 42 N C -2.574 172.940 175.510 0.006 0.000 1.720 42 N CA -1.348 51.705 53.050 0.004 0.000 0.803 42 N CB 0.678 39.165 38.487 0.000 0.000 1.208 42 N HN 0.334 nan 8.380 nan 0.000 0.498 43 P HA 0.165 nan 4.420 nan 0.000 0.271 43 P C 0.077 177.382 177.300 0.008 0.000 1.218 43 P CA -0.099 63.006 63.100 0.009 0.000 0.780 43 P CB 0.845 32.554 31.700 0.014 0.000 0.901 44 T N -0.858 113.699 114.554 0.005 0.000 2.788 44 T HA 0.110 4.498 4.350 0.063 0.000 0.287 44 T C 1.249 175.952 174.700 0.005 0.000 1.007 44 T CA -0.494 61.608 62.100 0.004 0.000 1.005 44 T CB 0.622 69.491 68.868 0.002 0.000 1.012 44 T HN 0.310 nan 8.240 nan 0.000 0.530 45 E N 0.480 120.683 120.200 0.004 0.000 2.153 45 E HA -0.078 4.310 4.350 0.063 0.000 0.194 45 E C 2.382 178.983 176.600 0.003 0.000 0.988 45 E CA 1.407 57.810 56.400 0.004 0.000 0.811 45 E CB -0.959 28.743 29.700 0.004 0.000 0.746 45 E HN 0.804 nan 8.360 nan 0.000 0.466 46 A N 1.530 124.351 122.820 0.001 0.000 1.877 46 A HA -0.208 4.150 4.320 0.063 0.000 0.216 46 A C 2.034 179.617 177.584 -0.001 0.000 1.186 46 A CA 1.532 53.569 52.037 0.000 0.000 0.620 46 A CB -0.422 18.578 19.000 -0.001 0.000 0.822 46 A HN 0.237 nan 8.150 nan 0.000 0.443 47 E N -0.049 120.151 120.200 0.000 0.000 2.106 47 E HA -0.113 4.275 4.350 0.063 0.000 0.192 47 E C 1.921 178.521 176.600 -0.000 0.000 0.984 47 E CA 0.996 57.396 56.400 -0.000 0.000 0.806 47 E CB -0.307 29.394 29.700 0.002 0.000 0.750 47 E HN 0.615 nan 8.360 nan 0.000 0.458 48 L N 0.975 122.200 121.223 0.003 0.000 2.056 48 L HA -0.220 4.157 4.340 0.063 0.000 0.207 48 L C 2.571 179.439 176.870 -0.002 0.000 1.078 48 L CA 1.288 56.130 54.840 0.003 0.000 0.749 48 L CB -0.398 41.667 42.059 0.009 0.000 0.901 48 L HN 0.134 nan 8.230 nan 0.000 0.433 49 Q N -0.149 119.650 119.800 -0.001 0.000 2.096 49 Q HA -0.228 4.150 4.340 0.063 0.000 0.204 49 Q C 1.738 177.734 176.000 -0.007 0.000 0.982 49 Q CA 1.645 57.446 55.803 -0.003 0.000 0.850 49 Q CB -0.199 28.538 28.738 -0.001 0.000 0.901 49 Q HN 0.473 nan 8.270 nan 0.000 0.422 50 D N 0.230 120.626 120.400 -0.007 0.000 2.178 50 D HA -0.103 4.575 4.640 0.063 0.000 0.202 50 D C 1.745 178.036 176.300 -0.016 0.000 0.974 50 D CA 1.100 55.094 54.000 -0.010 0.000 0.841 50 D CB -0.058 40.737 40.800 -0.009 0.000 0.953 50 D HN 0.254 nan 8.370 nan 0.000 0.478 51 M N -0.182 119.407 119.600 -0.018 0.000 2.200 51 M HA -0.078 4.440 4.480 0.063 0.000 0.265 51 M C 1.846 178.125 176.300 -0.035 0.000 1.066 51 M CA 0.687 55.969 55.300 -0.029 0.000 1.127 51 M CB 0.181 32.763 32.600 -0.029 0.000 1.379 51 M HN -0.009 nan 8.290 nan 0.000 0.420 52 I N 0.618 121.172 120.570 -0.026 0.000 2.202 52 I HA -0.274 3.934 4.170 0.063 0.000 0.242 52 I C 1.729 177.838 176.117 -0.014 0.000 1.091 52 I CA 1.693 62.981 61.300 -0.020 0.000 1.368 52 I CB -1.484 36.510 38.000 -0.010 0.000 1.058 52 I HN 0.433 nan 8.210 nan 0.000 0.410 53 N N 0.606 119.298 118.700 -0.013 0.000 2.205 53 N HA -0.209 4.568 4.740 0.063 0.000 0.186 53 N C 1.587 177.086 175.510 -0.018 0.000 1.015 53 N CA 0.896 53.939 53.050 -0.012 0.000 0.862 53 N CB -0.081 38.400 38.487 -0.010 0.000 0.986 53 N HN 0.455 nan 8.380 nan 0.000 0.429 54 E N 0.262 120.447 120.200 -0.025 0.000 2.160 54 E HA -0.138 4.249 4.350 0.063 0.000 0.195 54 E C 1.507 178.082 176.600 -0.042 0.000 0.991 54 E CA 0.967 57.346 56.400 -0.034 0.000 0.810 54 E CB 0.235 29.911 29.700 -0.041 0.000 0.742 54 E HN 0.232 nan 8.360 nan 0.000 0.466 55 V N 0.360 120.251 119.914 -0.038 0.000 3.523 55 V HA -0.035 4.123 4.120 0.063 0.000 0.255 55 V C 0.581 176.666 176.094 -0.015 0.000 1.226 55 V CA 0.254 62.530 62.300 -0.040 0.000 1.092 55 V CB 0.261 32.061 31.823 -0.038 0.000 0.817 55 V HN 0.098 nan 8.190 nan 0.000 0.458 56 D N 1.599 121.997 120.400 -0.004 0.000 2.541 56 D HA 0.247 4.925 4.640 0.063 0.000 0.231 56 D C 1.423 177.722 176.300 -0.002 0.000 1.163 56 D CA 0.617 54.621 54.000 0.008 0.000 1.077 56 D CB 0.844 41.650 40.800 0.010 0.000 1.110 56 D HN 0.257 nan 8.370 nan 0.000 0.499 57 A N 3.450 126.266 122.820 -0.007 0.000 1.978 57 A HA -0.202 4.156 4.320 0.063 0.000 0.220 57 A C 1.639 179.219 177.584 -0.007 0.000 1.170 57 A CA 1.682 53.711 52.037 -0.013 0.000 0.636 57 A CB -0.184 18.802 19.000 -0.022 0.000 0.810 57 A HN 0.600 nan 8.150 nan 0.000 0.448 58 D N -2.259 118.141 120.400 0.000 0.000 2.363 58 D HA 0.285 4.963 4.640 0.063 0.000 0.214 58 D C 1.049 177.352 176.300 0.005 0.000 1.093 58 D CA 0.532 54.534 54.000 0.002 0.000 0.837 58 D CB -0.876 39.928 40.800 0.006 0.000 0.948 58 D HN 0.685 nan 8.370 nan 0.000 0.507 59 G N 2.136 110.938 108.800 0.004 0.000 2.283 59 G HA2 -0.390 3.608 3.960 0.063 0.000 0.280 59 G HA3 -0.390 3.608 3.960 0.063 0.000 0.280 59 G C 0.616 175.521 174.900 0.008 0.000 1.029 59 G CA 0.589 45.692 45.100 0.005 0.000 0.840 59 G HN 0.586 nan 8.290 nan 0.000 0.505 60 N N -0.161 118.547 118.700 0.013 0.000 2.370 60 N HA 0.361 5.138 4.740 0.063 0.000 0.198 60 N C 1.694 177.214 175.510 0.016 0.000 1.156 60 N CA 0.634 53.693 53.050 0.015 0.000 0.839 60 N CB -0.096 38.403 38.487 0.020 0.000 0.989 60 N HN 1.528 nan 8.380 nan 0.000 0.468 61 G N -0.953 107.855 108.800 0.014 0.000 2.199 61 G HA2 -0.290 3.708 3.960 0.063 0.000 0.254 61 G HA3 -0.290 3.708 3.960 0.063 0.000 0.254 61 G C 0.174 175.084 174.900 0.017 0.000 0.982 61 G CA 0.737 45.845 45.100 0.013 0.000 0.632 61 G HN 0.885 nan 8.290 nan 0.000 0.529 62 T N -1.681 112.889 114.554 0.027 0.000 2.864 62 T HA 0.775 5.163 4.350 0.063 0.000 0.289 62 T C -0.362 174.372 174.700 0.057 0.000 1.082 62 T CA -0.856 61.266 62.100 0.037 0.000 1.009 62 T CB 2.581 71.476 68.868 0.044 0.000 1.234 62 T HN 0.560 nan 8.240 nan 0.000 0.526 63 I N 2.301 122.921 120.570 0.083 0.000 2.378 63 I HA 0.399 4.607 4.170 0.063 0.000 0.291 63 I C -0.523 175.748 176.117 0.256 0.000 0.992 63 I CA -0.799 60.588 61.300 0.144 0.000 1.154 63 I CB 1.547 39.644 38.000 0.161 0.000 1.315 63 I HN 0.829 nan 8.210 nan 0.000 0.448 64 D N 4.479 125.020 120.400 0.235 0.000 2.487 64 D HA 0.154 4.831 4.640 0.063 0.000 0.262 64 D C 0.747 177.164 176.300 0.194 0.000 1.130 64 D CA -0.575 53.586 54.000 0.268 0.000 1.038 64 D CB 0.703 41.588 40.800 0.140 0.000 1.142 64 D HN 0.440 nan 8.370 nan 0.000 0.575 65 F N 0.029 119.803 119.950 -0.293 0.000 2.134 65 F HA 0.022 4.562 4.527 0.022 0.000 0.299 65 F C -0.964 174.730 175.800 -0.176 0.000 1.097 65 F CA 0.880 58.508 58.000 -0.620 0.000 1.264 65 F CB -0.701 37.832 39.000 -0.777 0.000 1.001 65 F HN 0.256 nan 8.300 nan 0.000 0.479 66 P HA -0.186 nan 4.420 nan 0.000 0.216 66 P C 1.054 178.242 177.300 -0.185 0.000 1.150 66 P CA 1.963 64.945 63.100 -0.198 0.000 0.837 66 P CB -0.056 31.607 31.700 -0.061 0.000 0.786 67 E N -1.780 118.373 120.200 -0.079 0.000 2.072 67 E HA -0.177 4.210 4.350 0.063 0.000 0.191 67 E C 1.799 178.364 176.600 -0.058 0.000 0.985 67 E CA 0.782 57.155 56.400 -0.045 0.000 0.801 67 E CB -0.604 29.111 29.700 0.025 0.000 0.750 67 E HN 0.200 nan 8.360 nan 0.000 0.452 68 F N 1.387 121.223 119.950 -0.189 0.000 2.102 68 F HA -0.188 4.368 4.527 0.049 0.000 0.298 68 F C 2.029 177.586 175.800 -0.406 0.000 1.105 68 F CA 1.201 59.091 58.000 -0.184 0.000 1.239 68 F CB -0.095 38.944 39.000 0.065 0.000 0.991 68 F HN -0.034 nan 8.300 nan 0.000 0.474 69 L N -0.445 120.501 121.223 -0.461 0.000 2.012 69 L HA -0.259 4.119 4.340 0.063 0.000 0.210 69 L C 2.324 178.912 176.870 -0.471 0.000 1.073 69 L CA 2.117 56.588 54.840 -0.614 0.000 0.748 69 L CB -0.883 40.775 42.059 -0.668 0.000 0.891 69 L HN 0.216 nan 8.230 nan 0.000 0.431 70 T N -0.182 114.175 114.554 -0.327 0.000 2.635 70 T HA -0.308 4.080 4.350 0.063 0.000 0.267 70 T C 1.846 176.391 174.700 -0.257 0.000 1.040 70 T CA 1.886 63.846 62.100 -0.233 0.000 1.156 70 T CB -0.253 68.519 68.868 -0.160 0.000 0.863 70 T HN 0.281 nan 8.240 nan 0.000 0.430 71 M N 0.503 119.927 119.600 -0.294 0.000 2.086 71 M HA -0.066 4.452 4.480 0.063 0.000 0.261 71 M C 2.088 178.159 176.300 -0.381 0.000 1.067 71 M CA 1.746 56.870 55.300 -0.294 0.000 1.116 71 M CB -0.610 31.816 32.600 -0.290 0.000 1.348 71 M HN 0.188 nan 8.290 nan 0.000 0.407 72 M N 0.307 119.536 119.600 -0.619 0.000 2.086 72 M HA -0.121 4.397 4.480 0.063 0.000 0.261 72 M C 2.411 178.402 176.300 -0.515 0.000 1.067 72 M CA 1.886 56.735 55.300 -0.751 0.000 1.116 72 M CB -1.808 29.921 32.600 -1.451 0.000 1.348 72 M HN 0.427 nan 8.290 nan 0.000 0.407 73 A N 0.024 122.557 122.820 -0.478 0.000 1.972 73 A HA -0.190 4.167 4.320 0.063 0.000 0.219 73 A C 2.376 179.912 177.584 -0.080 0.000 1.169 73 A CA 1.842 53.792 52.037 -0.146 0.000 0.635 73 A CB -0.735 18.208 19.000 -0.096 0.000 0.810 73 A HN 0.510 nan 8.150 nan 0.000 0.446 74 R N -0.143 120.280 120.500 -0.128 0.000 2.073 74 R HA -0.073 4.305 4.340 0.063 0.000 0.229 74 R C 1.957 178.220 176.300 -0.062 0.000 1.120 74 R CA 1.613 57.663 56.100 -0.083 0.000 0.967 74 R CB -0.249 29.992 30.300 -0.097 0.000 0.862 74 R HN 0.461 nan 8.270 nan 0.000 0.436 75 K N 0.188 120.537 120.400 -0.085 0.000 2.148 75 K HA -0.130 4.228 4.320 0.063 0.000 0.204 75 K C 2.092 178.689 176.600 -0.005 0.000 1.050 75 K CA 1.485 57.743 56.287 -0.049 0.000 0.942 75 K CB -0.081 32.378 32.500 -0.068 0.000 0.724 75 K HN 0.259 nan 8.250 nan 0.000 0.446 76 M N 0.797 120.406 119.600 0.015 0.000 2.175 76 M HA -0.157 4.361 4.480 0.063 0.000 0.264 76 M C 1.474 177.802 176.300 0.046 0.000 1.063 76 M CA 1.574 56.916 55.300 0.070 0.000 1.119 76 M CB 0.204 32.903 32.600 0.165 0.000 1.377 76 M HN -0.209 nan 8.290 nan 0.000 0.415 77 K N 1.075 121.491 120.400 0.026 0.000 2.280 77 K HA -0.094 4.264 4.320 0.063 0.000 0.202 77 K C -0.112 176.495 176.600 0.012 0.000 1.047 77 K CA 0.775 57.072 56.287 0.017 0.000 0.942 77 K CB -0.439 32.064 32.500 0.004 0.000 0.739 77 K HN 0.367 nan 8.250 nan 0.000 0.457 78 D N -1.028 119.378 120.400 0.010 0.000 2.317 78 D HA 0.120 4.798 4.640 0.063 0.000 0.234 78 D C -0.642 175.669 176.300 0.018 0.000 1.112 78 D CA 0.013 54.018 54.000 0.009 0.000 0.840 78 D CB 0.997 41.799 40.800 0.002 0.000 1.078 78 D HN -0.136 nan 8.370 nan 0.000 0.486 79 T N 2.913 117.477 114.554 0.017 0.000 3.293 79 T HA 0.181 4.569 4.350 0.063 0.000 0.276 79 T C -0.463 174.248 174.700 0.019 0.000 1.003 79 T CA -0.350 61.762 62.100 0.020 0.000 0.916 79 T CB -0.015 68.863 68.868 0.017 0.000 1.134 79 T HN 0.341 nan 8.240 nan 0.000 0.530 80 D N 0.797 121.208 120.400 0.019 0.000 2.571 80 D HA 0.063 4.741 4.640 0.063 0.000 0.239 80 D C 0.789 177.106 176.300 0.028 0.000 1.267 80 D CA -0.107 53.905 54.000 0.020 0.000 0.823 80 D CB 0.479 41.287 40.800 0.014 0.000 1.056 80 D HN 0.249 nan 8.370 nan 0.000 0.494 81 S N 0.222 115.942 115.700 0.034 0.000 4.085 81 S HA 0.007 4.515 4.470 0.063 0.000 0.189 81 S C 1.321 175.962 174.600 0.068 0.000 1.392 81 S CA -0.448 57.780 58.200 0.045 0.000 0.972 81 S CB 0.191 63.419 63.200 0.046 0.000 1.482 81 S HN 0.284 nan 8.310 nan 0.000 0.446 82 E N 1.512 121.752 120.200 0.067 0.000 2.077 82 E HA -0.271 4.117 4.350 0.063 0.000 0.193 82 E C 1.772 178.446 176.600 0.123 0.000 0.989 82 E CA 1.426 57.883 56.400 0.096 0.000 0.800 82 E CB -0.150 29.600 29.700 0.084 0.000 0.746 82 E HN 0.707 nan 8.360 nan 0.000 0.452 83 E N 0.745 120.997 120.200 0.087 0.000 2.150 83 E HA -0.195 4.193 4.350 0.063 0.000 0.193 83 E C 1.819 178.480 176.600 0.101 0.000 0.985 83 E CA 1.298 57.746 56.400 0.080 0.000 0.814 83 E CB -0.018 29.710 29.700 0.046 0.000 0.752 83 E HN 0.262 nan 8.360 nan 0.000 0.466 84 E N 0.213 120.473 120.200 0.100 0.000 2.106 84 E HA -0.133 4.255 4.350 0.063 0.000 0.192 84 E C 2.254 178.964 176.600 0.183 0.000 0.984 84 E CA 0.994 57.462 56.400 0.113 0.000 0.806 84 E CB -0.221 29.532 29.700 0.089 0.000 0.750 84 E HN 0.459 nan 8.360 nan 0.000 0.458 85 I N 0.590 121.292 120.570 0.220 0.000 2.315 85 I HA -0.231 3.976 4.170 0.063 0.000 0.248 85 I C 2.557 178.952 176.117 0.462 0.000 1.117 85 I CA 0.894 62.406 61.300 0.354 0.000 1.404 85 I CB -0.177 38.000 38.000 0.294 0.000 1.071 85 I HN -0.011 nan 8.210 nan 0.000 0.419 86 R N 0.380 121.082 120.500 0.336 0.000 2.092 86 R HA -0.123 4.255 4.340 0.063 0.000 0.231 86 R C 2.208 178.642 176.300 0.224 0.000 1.119 86 R CA 0.909 57.171 56.100 0.270 0.000 0.970 86 R CB -0.121 30.220 30.300 0.068 0.000 0.864 86 R HN 0.336 nan 8.270 nan 0.000 0.440 87 E N 0.586 120.892 120.200 0.176 0.000 2.051 87 E HA -0.166 4.222 4.350 0.063 0.000 0.192 87 E C 1.976 178.661 176.600 0.142 0.000 0.991 87 E CA 1.372 57.848 56.400 0.126 0.000 0.799 87 E CB -0.147 29.611 29.700 0.097 0.000 0.748 87 E HN 0.309 nan 8.360 nan 0.000 0.449 88 A N 0.755 123.711 122.820 0.227 0.000 1.902 88 A HA -0.183 4.175 4.320 0.063 0.000 0.217 88 A C 2.074 179.757 177.584 0.165 0.000 1.181 88 A CA 1.220 53.407 52.037 0.248 0.000 0.623 88 A CB -0.822 18.461 19.000 0.471 0.000 0.818 88 A HN 0.285 nan 8.150 nan 0.000 0.443 89 F N 0.658 120.566 119.950 -0.069 0.000 2.095 89 F HA -0.186 4.378 4.527 0.062 0.000 0.298 89 F C 2.424 178.126 175.800 -0.163 0.000 1.104 89 F CA 1.995 59.712 58.000 -0.472 0.000 1.232 89 F CB -0.221 38.573 39.000 -0.344 0.000 0.987 89 F HN 0.112 nan 8.300 nan 0.000 0.475 90 R N -0.350 120.172 120.500 0.036 0.000 2.105 90 R HA -0.148 4.230 4.340 0.063 0.000 0.239 90 R C 2.169 178.409 176.300 -0.100 0.000 1.135 90 R CA 1.496 57.578 56.100 -0.030 0.000 0.967 90 R CB -0.802 29.520 30.300 0.036 0.000 0.861 90 R HN 0.259 nan 8.270 nan 0.000 0.442 91 V N 0.416 120.271 119.914 -0.099 0.000 2.343 91 V HA -0.244 3.914 4.120 0.063 0.000 0.247 91 V C 1.867 177.853 176.094 -0.179 0.000 1.051 91 V CA 1.723 63.936 62.300 -0.145 0.000 1.036 91 V CB -0.446 31.256 31.823 -0.201 0.000 0.654 91 V HN 0.149 nan 8.190 nan 0.000 0.451 92 F N 0.183 120.001 119.950 -0.220 0.000 2.098 92 F HA 0.003 4.568 4.527 0.063 0.000 0.294 92 F C 1.581 177.195 175.800 -0.311 0.000 1.107 92 F CA 1.214 59.062 58.000 -0.253 0.000 1.234 92 F CB -0.347 38.440 39.000 -0.356 0.000 1.002 92 F HN 0.138 nan 8.300 nan 0.000 0.472 93 D N 0.788 121.013 120.400 -0.291 0.000 2.662 93 D HA -0.006 4.672 4.640 0.063 0.000 0.228 93 D C 1.184 177.400 176.300 -0.140 0.000 1.093 93 D CA 0.257 54.077 54.000 -0.301 0.000 1.075 93 D CB -0.252 40.224 40.800 -0.540 0.000 1.122 93 D HN 0.181 nan 8.370 nan 0.000 0.475 94 K N 0.356 120.704 120.400 -0.087 0.000 2.160 94 K HA -0.175 4.182 4.320 0.063 0.000 0.206 94 K C 1.007 177.575 176.600 -0.054 0.000 1.047 94 K CA 1.471 57.716 56.287 -0.070 0.000 0.930 94 K CB 0.093 32.543 32.500 -0.084 0.000 0.720 94 K HN 0.381 nan 8.250 nan 0.000 0.450 95 D N -0.886 119.489 120.400 -0.041 0.000 2.328 95 D HA 0.042 4.720 4.640 0.063 0.000 0.221 95 D C 0.923 177.219 176.300 -0.006 0.000 1.072 95 D CA 0.423 54.411 54.000 -0.020 0.000 0.850 95 D CB 0.010 40.805 40.800 -0.008 0.000 0.922 95 D HN 0.188 nan 8.370 nan 0.000 0.516 96 G N 1.994 110.784 108.800 -0.016 0.000 2.233 96 G HA2 -0.414 3.584 3.960 0.063 0.000 0.270 96 G HA3 -0.414 3.584 3.960 0.063 0.000 0.270 96 G C 0.857 175.773 174.900 0.028 0.000 1.011 96 G CA 0.710 45.811 45.100 0.002 0.000 0.762 96 G HN 0.599 nan 8.290 nan 0.000 0.511 97 N N 0.031 118.761 118.700 0.050 0.000 2.461 97 N HA 0.304 5.082 4.740 0.063 0.000 0.188 97 N C 1.657 177.203 175.510 0.060 0.000 1.134 97 N CA 0.988 54.094 53.050 0.093 0.000 0.878 97 N CB -0.300 38.280 38.487 0.155 0.000 0.972 97 N HN 1.593 nan 8.380 nan 0.000 0.456 98 G N -1.209 107.607 108.800 0.027 0.000 2.157 98 G HA2 -0.243 3.754 3.960 0.063 0.000 0.239 98 G HA3 -0.243 3.754 3.960 0.063 0.000 0.239 98 G C -0.811 173.932 174.900 -0.262 0.000 0.982 98 G CA 0.246 45.301 45.100 -0.076 0.000 0.650 98 G HN 0.402 nan 8.290 nan 0.000 0.527 99 Y N -0.588 119.834 120.300 0.203 0.000 2.421 99 Y HA 0.629 5.217 4.550 0.063 0.000 0.339 99 Y C 0.431 176.331 175.900 -0.000 0.000 0.996 99 Y CA -1.260 56.929 58.100 0.148 0.000 1.046 99 Y CB 1.412 39.924 38.460 0.087 0.000 1.226 99 Y HN 0.104 nan 8.280 nan 0.000 0.445 100 I N 3.693 124.320 120.570 0.094 0.000 2.312 100 I HA 0.259 4.466 4.170 0.063 0.000 0.291 100 I C 0.266 176.387 176.117 0.007 0.000 1.031 100 I CA -0.308 60.946 61.300 -0.076 0.000 1.293 100 I CB 0.729 38.585 38.000 -0.240 0.000 1.403 100 I HN 0.649 nan 8.210 nan 0.000 0.484 101 S N 4.807 120.511 115.700 0.007 0.000 2.652 101 S HA 0.483 4.990 4.470 0.063 0.000 0.270 101 S C 1.219 175.819 174.600 0.001 0.000 1.243 101 S CA -0.246 57.963 58.200 0.014 0.000 0.999 101 S CB 1.795 65.005 63.200 0.017 0.000 0.973 101 S HN 0.684 nan 8.310 nan 0.000 0.544 102 A N 1.402 124.226 122.820 0.006 0.000 1.940 102 A HA 0.112 4.469 4.320 0.063 0.000 0.219 102 A C 2.353 179.956 177.584 0.032 0.000 1.176 102 A CA 1.852 53.895 52.037 0.010 0.000 0.631 102 A CB -1.672 17.334 19.000 0.011 0.000 0.814 102 A HN 1.331 nan 8.150 nan 0.000 0.446 103 A N -0.314 122.527 122.820 0.035 0.000 1.902 103 A HA -0.164 4.194 4.320 0.063 0.000 0.217 103 A C 1.932 179.569 177.584 0.089 0.000 1.181 103 A CA 1.617 53.687 52.037 0.056 0.000 0.623 103 A CB -0.496 18.527 19.000 0.038 0.000 0.818 103 A HN 0.637 nan 8.150 nan 0.000 0.443 104 E N -0.640 119.598 120.200 0.065 0.000 2.077 104 E HA -0.164 4.224 4.350 0.063 0.000 0.193 104 E C 2.015 178.741 176.600 0.209 0.000 0.989 104 E CA 1.165 57.623 56.400 0.096 0.000 0.800 104 E CB -0.240 29.484 29.700 0.040 0.000 0.746 104 E HN 0.628 nan 8.360 nan 0.000 0.452 105 L N 1.084 122.386 121.223 0.132 0.000 2.056 105 L HA -0.179 4.198 4.340 0.063 0.000 0.207 105 L C 2.665 179.685 176.870 0.249 0.000 1.078 105 L CA 1.356 56.292 54.840 0.160 0.000 0.749 105 L CB -0.104 41.905 42.059 -0.083 0.000 0.901 105 L HN -0.022 nan 8.230 nan 0.000 0.433 106 R N -1.368 119.225 120.500 0.155 0.000 2.081 106 R HA -0.247 4.131 4.340 0.063 0.000 0.235 106 R C 2.505 178.889 176.300 0.141 0.000 1.131 106 R CA 1.716 57.893 56.100 0.128 0.000 0.960 106 R CB -0.586 29.766 30.300 0.087 0.000 0.856 106 R HN 0.555 nan 8.270 nan 0.000 0.436 107 H N 0.059 119.177 119.070 0.080 0.000 2.353 107 H HA -0.088 4.506 4.556 0.063 0.000 0.300 107 H C 1.965 177.320 175.328 0.045 0.000 1.090 107 H CA 1.963 58.042 56.048 0.052 0.000 1.327 107 H CB 0.177 29.963 29.762 0.039 0.000 1.383 107 H HN 0.092 nan 8.280 nan 0.000 0.508 108 V N 1.033 121.082 119.914 0.224 0.000 2.358 108 V HA -0.254 3.903 4.120 0.063 0.000 0.246 108 V C 2.760 178.873 176.094 0.032 0.000 1.047 108 V CA 1.358 63.704 62.300 0.077 0.000 1.035 108 V CB -0.411 31.363 31.823 -0.081 0.000 0.658 108 V HN 0.344 nan 8.190 nan 0.000 0.452 109 M N -0.281 119.394 119.600 0.126 0.000 2.117 109 M HA -0.131 4.387 4.480 0.063 0.000 0.262 109 M C 2.267 178.574 176.300 0.012 0.000 1.065 109 M CA 1.860 57.214 55.300 0.091 0.000 1.114 109 M CB -1.763 30.919 32.600 0.137 0.000 1.361 109 M HN 0.358 nan 8.290 nan 0.000 0.408 110 T N 0.335 114.874 114.554 -0.025 0.000 2.833 110 T HA -0.110 4.278 4.350 0.063 0.000 0.269 110 T C 1.685 176.321 174.700 -0.107 0.000 1.054 110 T CA 1.489 63.542 62.100 -0.077 0.000 1.135 110 T CB -0.298 68.492 68.868 -0.129 0.000 0.869 110 T HN 0.449 nan 8.240 nan 0.000 0.466 111 N N 0.156 118.781 118.700 -0.125 0.000 2.368 111 N HA 0.208 4.986 4.740 0.063 0.000 0.176 111 N C 1.027 176.473 175.510 -0.107 0.000 1.021 111 N CA 0.188 53.163 53.050 -0.124 0.000 0.888 111 N CB 0.024 38.440 38.487 -0.117 0.000 0.995 111 N HN 0.227 nan 8.380 nan 0.000 0.437 112 L N 0.389 121.561 121.223 -0.085 0.000 2.713 112 L HA 0.157 4.534 4.340 0.063 0.000 0.245 112 L C 0.767 177.601 176.870 -0.059 0.000 1.169 112 L CA 0.013 54.803 54.840 -0.084 0.000 0.962 112 L CB -0.701 41.321 42.059 -0.060 0.000 1.161 112 L HN 0.293 nan 8.230 nan 0.000 0.427 113 G N -0.198 108.563 108.800 -0.064 0.000 2.147 113 G HA2 -0.266 3.731 3.960 0.063 0.000 0.244 113 G HA3 -0.266 3.731 3.960 0.063 0.000 0.244 113 G C 0.132 175.020 174.900 -0.020 0.000 1.005 113 G CA 0.132 45.204 45.100 -0.046 0.000 0.713 113 G HN 0.391 nan 8.290 nan 0.000 0.515 114 E N 0.101 120.294 120.200 -0.012 0.000 2.504 114 E HA 0.765 5.153 4.350 0.063 0.000 0.253 114 E C 0.372 176.973 176.600 0.002 0.000 1.151 114 E CA -0.642 55.763 56.400 0.007 0.000 0.972 114 E CB 0.543 30.263 29.700 0.032 0.000 1.247 114 E HN 0.302 nan 8.360 nan 0.000 0.519 115 K N 1.229 121.636 120.400 0.012 0.000 2.652 115 K HA 0.405 4.762 4.320 0.063 0.000 0.249 115 K C -1.630 174.980 176.600 0.017 0.000 0.986 115 K CA -0.271 56.021 56.287 0.008 0.000 0.867 115 K CB 0.036 32.538 32.500 0.004 0.000 1.201 115 K HN 0.448 nan 8.250 nan 0.000 0.450 116 L N 1.741 122.975 121.223 0.018 0.000 2.436 116 L HA 0.414 4.792 4.340 0.063 0.000 0.268 116 L C -0.258 176.623 176.870 0.018 0.000 0.974 116 L CA -0.815 54.039 54.840 0.024 0.000 0.826 116 L CB 2.538 44.620 42.059 0.038 0.000 1.291 116 L HN 0.784 nan 8.230 nan 0.000 0.406 117 T N -0.521 114.042 114.554 0.015 0.000 2.913 117 T HA 0.101 4.489 4.350 0.063 0.000 0.287 117 T C 0.734 175.443 174.700 0.015 0.000 1.008 117 T CA -0.323 61.784 62.100 0.012 0.000 1.067 117 T CB 0.909 69.783 68.868 0.009 0.000 0.996 117 T HN 0.612 nan 8.240 nan 0.000 0.513 118 D N 2.378 122.786 120.400 0.014 0.000 2.315 118 D HA -0.068 4.610 4.640 0.063 0.000 0.211 118 D C 1.693 178.001 176.300 0.012 0.000 0.977 118 D CA 1.178 55.187 54.000 0.015 0.000 0.894 118 D CB 0.156 40.964 40.800 0.013 0.000 0.910 118 D HN 0.617 nan 8.370 nan 0.000 0.490 119 E N 0.391 120.597 120.200 0.010 0.000 2.076 119 E HA -0.075 4.313 4.350 0.063 0.000 0.190 119 E C 1.859 178.465 176.600 0.009 0.000 0.979 119 E CA 0.756 57.161 56.400 0.008 0.000 0.807 119 E CB -0.127 29.578 29.700 0.007 0.000 0.761 119 E HN 0.382 nan 8.360 nan 0.000 0.454 120 E N 0.184 120.391 120.200 0.012 0.000 2.152 120 E HA -0.095 4.293 4.350 0.063 0.000 0.192 120 E C 2.026 178.636 176.600 0.016 0.000 0.983 120 E CA 0.741 57.149 56.400 0.014 0.000 0.818 120 E CB 0.057 29.767 29.700 0.017 0.000 0.758 120 E HN 0.021 nan 8.360 nan 0.000 0.467 121 V N 1.797 121.722 119.914 0.019 0.000 2.343 121 V HA -0.267 3.891 4.120 0.063 0.000 0.247 121 V C 1.416 177.516 176.094 0.011 0.000 1.051 121 V CA 2.198 64.510 62.300 0.020 0.000 1.036 121 V CB -0.378 31.461 31.823 0.025 0.000 0.654 121 V HN 0.194 nan 8.190 nan 0.000 0.451 122 D N -0.611 119.794 120.400 0.010 0.000 2.144 122 D HA -0.164 4.514 4.640 0.063 0.000 0.200 122 D C 2.166 178.468 176.300 0.004 0.000 0.978 122 D CA 1.201 55.204 54.000 0.006 0.000 0.833 122 D CB -0.105 40.699 40.800 0.006 0.000 0.961 122 D HN 0.495 nan 8.370 nan 0.000 0.470 123 E N -0.076 120.127 120.200 0.005 0.000 2.107 123 E HA -0.083 4.305 4.350 0.063 0.000 0.191 123 E C 1.903 178.504 176.600 0.002 0.000 0.982 123 E CA 0.790 57.192 56.400 0.003 0.000 0.809 123 E CB -0.089 29.614 29.700 0.004 0.000 0.756 123 E HN 0.206 nan 8.360 nan 0.000 0.459 124 M N -0.193 119.408 119.600 0.003 0.000 2.086 124 M HA -0.140 4.378 4.480 0.063 0.000 0.261 124 M C 2.130 178.425 176.300 -0.009 0.000 1.067 124 M CA 1.460 56.759 55.300 -0.002 0.000 1.116 124 M CB -0.243 32.358 32.600 0.002 0.000 1.348 124 M HN 0.231 nan 8.290 nan 0.000 0.407 125 I N -0.919 119.646 120.570 -0.008 0.000 2.163 125 I HA -0.301 3.907 4.170 0.063 0.000 0.240 125 I C 2.635 178.755 176.117 0.005 0.000 1.081 125 I CA 1.103 62.401 61.300 -0.004 0.000 1.353 125 I CB -0.541 37.457 38.000 -0.003 0.000 1.054 125 I HN 0.306 nan 8.210 nan 0.000 0.407 126 R N 1.121 121.623 120.500 0.003 0.000 2.117 126 R HA -0.231 4.147 4.340 0.063 0.000 0.243 126 R C 2.013 178.315 176.300 0.003 0.000 1.143 126 R CA 1.801 57.904 56.100 0.004 0.000 0.968 126 R CB -0.130 30.172 30.300 0.003 0.000 0.863 126 R HN 0.453 nan 8.270 nan 0.000 0.444 127 E N -0.954 119.245 120.200 -0.001 0.000 2.152 127 E HA -0.119 4.269 4.350 0.063 0.000 0.192 127 E C 1.573 178.170 176.600 -0.005 0.000 0.983 127 E CA 1.052 57.450 56.400 -0.004 0.000 0.818 127 E CB 0.092 29.787 29.700 -0.008 0.000 0.758 127 E HN 0.423 nan 8.360 nan 0.000 0.467 128 A N 0.885 123.704 122.820 -0.002 0.000 2.169 128 A HA -0.035 4.323 4.320 0.063 0.000 0.210 128 A C 0.925 178.523 177.584 0.023 0.000 1.168 128 A CA -0.001 52.038 52.037 0.003 0.000 0.813 128 A CB 0.276 19.278 19.000 0.003 0.000 0.861 128 A HN 0.014 nan 8.150 nan 0.000 0.481 129 D N 0.872 121.288 120.400 0.026 0.000 2.597 129 D HA 0.154 4.832 4.640 0.063 0.000 0.228 129 D C 1.042 177.359 176.300 0.029 0.000 1.120 129 D CA -0.050 53.972 54.000 0.037 0.000 1.083 129 D CB -0.658 40.160 40.800 0.030 0.000 1.116 129 D HN 0.446 nan 8.370 nan 0.000 0.487 130 I N 0.880 121.468 120.570 0.030 0.000 2.248 130 I HA -0.280 3.928 4.170 0.063 0.000 0.248 130 I C 1.670 177.801 176.117 0.023 0.000 1.107 130 I CA 1.243 62.556 61.300 0.021 0.000 1.373 130 I CB -0.131 37.880 38.000 0.018 0.000 1.055 130 I HN 0.309 nan 8.210 nan 0.000 0.418 131 D N 0.333 120.754 120.400 0.034 0.000 2.339 131 D HA 0.068 4.746 4.640 0.063 0.000 0.217 131 D C 1.537 177.848 176.300 0.019 0.000 1.050 131 D CA 0.580 54.598 54.000 0.029 0.000 0.856 131 D CB -0.128 40.697 40.800 0.043 0.000 0.922 131 D HN 0.327 nan 8.370 nan 0.000 0.518 132 G N 1.985 110.796 108.800 0.018 0.000 2.187 132 G HA2 -0.354 3.644 3.960 0.063 0.000 0.261 132 G HA3 -0.354 3.644 3.960 0.063 0.000 0.261 132 G C 0.591 175.491 174.900 0.000 0.000 1.000 132 G CA 0.678 45.783 45.100 0.009 0.000 0.718 132 G HN 0.569 nan 8.290 nan 0.000 0.519 133 D N -0.435 119.963 120.400 -0.003 0.000 2.363 133 D HA 0.327 5.005 4.640 0.063 0.000 0.226 133 D C 1.877 178.158 176.300 -0.032 0.000 1.020 133 D CA 0.731 54.713 54.000 -0.030 0.000 0.892 133 D CB -0.678 40.083 40.800 -0.064 0.000 0.900 133 D HN 1.556 nan 8.370 nan 0.000 0.531 134 G N -0.686 108.109 108.800 -0.008 0.000 2.179 134 G HA2 -0.262 3.736 3.960 0.063 0.000 0.260 134 G HA3 -0.262 3.736 3.960 0.063 0.000 0.260 134 G C 0.138 175.042 174.900 0.007 0.000 0.977 134 G CA 0.268 45.366 45.100 -0.004 0.000 0.641 134 G HN 0.450 nan 8.290 nan 0.000 0.533 135 Q N -0.637 119.176 119.800 0.022 0.000 2.359 135 Q HA 0.699 5.076 4.340 0.063 0.000 0.275 135 Q C -0.495 175.590 176.000 0.142 0.000 1.082 135 Q CA -0.783 55.064 55.803 0.074 0.000 0.849 135 Q CB 2.546 31.330 28.738 0.077 0.000 1.377 135 Q HN 0.318 nan 8.270 nan 0.000 0.452 136 V N 2.991 123.016 119.914 0.184 0.000 2.326 136 V HA 0.168 4.326 4.120 0.063 0.000 0.281 136 V C -0.065 176.247 176.094 0.364 0.000 1.015 136 V CA -0.875 61.562 62.300 0.228 0.000 0.823 136 V CB 0.846 32.781 31.823 0.186 0.000 1.009 136 V HN 0.739 nan 8.190 nan 0.000 0.436 137 N N 3.396 122.309 118.700 0.355 0.000 2.364 137 N HA 0.073 4.851 4.740 0.063 0.000 0.264 137 N C 0.917 176.559 175.510 0.220 0.000 1.263 137 N CA -0.481 52.734 53.050 0.275 0.000 0.959 137 N CB 0.469 39.069 38.487 0.187 0.000 1.204 137 N HN 0.451 nan 8.380 nan 0.000 0.550 138 Y N -0.708 119.435 120.300 -0.263 0.000 2.181 138 Y HA -0.163 4.425 4.550 0.062 0.000 0.288 138 Y C 2.221 178.024 175.900 -0.161 0.000 1.146 138 Y CA 2.205 59.938 58.100 -0.611 0.000 1.164 138 Y CB -0.276 37.647 38.460 -0.895 0.000 0.982 138 Y HN 0.815 nan 8.280 nan 0.000 0.515 139 E N -0.011 120.041 120.200 -0.247 0.000 2.085 139 E HA -0.254 4.134 4.350 0.063 0.000 0.194 139 E C 1.935 178.442 176.600 -0.155 0.000 0.994 139 E CA 1.723 57.973 56.400 -0.251 0.000 0.801 139 E CB -0.116 29.534 29.700 -0.083 0.000 0.743 139 E HN 0.699 nan 8.360 nan 0.000 0.453 140 E N -0.422 119.763 120.200 -0.026 0.000 2.106 140 E HA -0.155 4.233 4.350 0.063 0.000 0.192 140 E C 1.801 178.432 176.600 0.052 0.000 0.984 140 E CA 0.828 57.245 56.400 0.028 0.000 0.806 140 E CB -0.182 29.575 29.700 0.095 0.000 0.750 140 E HN 0.296 nan 8.360 nan 0.000 0.458 141 F N 1.038 120.963 119.950 -0.041 0.000 2.134 141 F HA -0.228 4.336 4.527 0.062 0.000 0.299 141 F C 2.101 177.867 175.800 -0.057 0.000 1.097 141 F CA 1.002 59.022 58.000 0.032 0.000 1.264 141 F CB -0.047 39.113 39.000 0.266 0.000 1.001 141 F HN -0.195 nan 8.300 nan 0.000 0.479 142 V N 0.453 120.294 119.914 -0.122 0.000 2.255 142 V HA -0.371 3.787 4.120 0.063 0.000 0.247 142 V C 2.339 178.323 176.094 -0.183 0.000 1.051 142 V CA 2.288 64.462 62.300 -0.211 0.000 1.018 142 V CB -0.943 30.673 31.823 -0.344 0.000 0.641 142 V HN 0.421 nan 8.190 nan 0.000 0.445 143 Q N -0.145 119.564 119.800 -0.152 0.000 2.135 143 Q HA -0.250 4.128 4.340 0.063 0.000 0.204 143 Q C 2.144 178.070 176.000 -0.122 0.000 0.981 143 Q CA 2.502 58.239 55.803 -0.111 0.000 0.856 143 Q CB -0.454 28.237 28.738 -0.079 0.000 0.902 143 Q HN 0.652 nan 8.270 nan 0.000 0.425 144 M N -1.317 118.187 119.600 -0.160 0.000 2.132 144 M HA -0.133 4.385 4.480 0.063 0.000 0.263 144 M C 1.308 177.469 176.300 -0.233 0.000 1.065 144 M CA 1.304 56.496 55.300 -0.181 0.000 1.122 144 M CB 0.065 32.544 32.600 -0.201 0.000 1.365 144 M HN 0.310 nan 8.290 nan 0.000 0.411 145 M N -0.107 119.284 119.600 -0.348 0.000 2.160 145 M HA -0.051 4.467 4.480 0.063 0.000 0.264 145 M C 2.433 178.650 176.300 -0.139 0.000 1.073 145 M CA 2.043 57.169 55.300 -0.291 0.000 1.142 145 M CB -1.683 30.670 32.600 -0.412 0.000 1.358 145 M HN 0.460 nan 8.290 nan 0.000 0.422 146 T N -0.849 113.635 114.554 -0.117 0.000 2.962 146 T HA 0.108 4.496 4.350 0.063 0.000 0.270 146 T C 1.371 176.038 174.700 -0.055 0.000 1.088 146 T CA 0.921 62.982 62.100 -0.064 0.000 1.127 146 T CB -0.395 68.439 68.868 -0.057 0.000 0.883 146 T HN 0.250 nan 8.240 nan 0.000 0.493 147 A N 2.349 125.129 122.820 -0.068 0.000 2.933 147 A HA 0.558 4.916 4.320 0.063 0.000 0.186 147 A C 0.503 178.062 177.584 -0.042 0.000 2.018 147 A CA -0.080 51.927 52.037 -0.050 0.000 0.978 147 A CB 0.009 18.976 19.000 -0.054 0.000 1.847 147 A HN 0.526 nan 8.150 nan 0.000 0.825 148 K N 0.000 120.378 120.400 -0.037 0.000 2.780 148 K HA 0.000 4.358 4.320 0.063 0.000 0.191 148 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 148 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543