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 1yp6_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEASSTGRNF NVEKINGEWH TIILASDKRE KIEDNGNFRL FLEQIHVLEK DATA SEQUENCE SLVLKFHTVR DEEcSELSMV ADKTEKAGEY SVTYDGFNTF TIPKTDYDNF DATA SEQUENCE LMAHLINEKD GETFQLMGLF GREPDLSSDI KERFAQLCEE HGILRENIID DATA SEQUENCE LSNANRc 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.640 176.600 0.066 0.000 1.382 1 E CA 0.000 56.460 56.400 0.099 0.000 0.976 1 E CB 0.000 29.779 29.700 0.131 0.000 0.812 2 E N 0.133 120.362 120.200 0.048 0.000 2.359 2 E HA 0.884 5.234 4.350 -0.001 0.000 0.266 2 E C -1.022 175.576 176.600 -0.004 0.000 0.920 2 E CA -1.173 55.208 56.400 -0.032 0.000 0.788 2 E CB 2.300 32.036 29.700 0.059 0.000 1.279 2 E HN 0.739 nan 8.360 nan 0.000 0.438 3 A N 0.729 123.510 122.820 -0.066 0.000 2.599 3 A HA 0.673 4.993 4.320 -0.001 0.000 0.290 3 A C -1.389 176.213 177.584 0.030 0.000 1.101 3 A CA -0.596 51.476 52.037 0.057 0.000 0.674 3 A CB 1.997 21.134 19.000 0.228 0.000 1.277 3 A HN 0.346 nan 8.150 nan 0.000 0.419 4 S N -0.713 115.004 115.700 0.028 0.000 2.513 4 S HA 0.514 4.983 4.470 -0.001 0.000 0.299 4 S C 1.209 175.598 174.600 -0.352 0.000 1.087 4 S CA 0.321 58.463 58.200 -0.097 0.000 1.012 4 S CB 1.470 64.645 63.200 -0.042 0.000 1.044 4 S HN 1.898 nan 8.310 nan 0.000 0.485 5 S N 2.228 117.508 115.700 -0.701 0.000 2.442 5 S HA -0.114 4.356 4.470 -0.001 0.000 0.236 5 S C 1.546 175.845 174.600 -0.502 0.000 1.007 5 S CA 1.589 58.996 58.200 -1.322 0.000 0.965 5 S CB -1.059 61.608 63.200 -0.889 0.000 0.773 5 S HN 0.951 nan 8.310 nan 0.000 0.504 6 T N -1.708 112.700 114.554 -0.243 0.000 3.107 6 T HA 0.386 4.735 4.350 -0.001 0.000 0.249 6 T C 0.915 175.593 174.700 -0.037 0.000 1.096 6 T CA 0.114 62.153 62.100 -0.102 0.000 1.012 6 T CB -0.271 68.558 68.868 -0.066 0.000 0.977 6 T HN 0.436 nan 8.240 nan 0.000 0.527 7 G N 0.699 109.487 108.800 -0.020 0.000 2.507 7 G HA2 0.424 4.384 3.960 -0.001 0.000 0.271 7 G HA3 0.424 4.384 3.960 -0.001 0.000 0.271 7 G C 0.623 175.587 174.900 0.106 0.000 1.189 7 G CA -0.841 44.289 45.100 0.051 0.000 0.859 7 G HN 0.064 nan 8.290 nan 0.000 0.542 8 R N -0.112 120.442 120.500 0.091 0.000 2.096 8 R HA -0.105 4.235 4.340 -0.001 0.000 0.235 8 R C 2.296 178.673 176.300 0.128 0.000 1.127 8 R CA 1.866 58.023 56.100 0.095 0.000 0.968 8 R CB -0.421 29.919 30.300 0.066 0.000 0.861 8 R HN 0.845 nan 8.270 nan 0.000 0.440 9 N N -1.233 117.555 118.700 0.147 0.000 2.383 9 N HA -0.069 4.671 4.740 -0.001 0.000 0.192 9 N C -0.267 175.391 175.510 0.248 0.000 1.141 9 N CA -0.420 52.725 53.050 0.160 0.000 0.851 9 N CB -0.090 38.480 38.487 0.138 0.000 0.976 9 N HN -0.023 nan 8.380 nan 0.000 0.465 10 F N 2.737 122.758 119.950 0.117 0.000 2.608 10 F HA 0.045 4.572 4.527 -0.000 0.000 0.380 10 F C 0.181 176.076 175.800 0.158 0.000 1.083 10 F CA -0.400 57.704 58.000 0.173 0.000 1.266 10 F CB 0.276 39.363 39.000 0.145 0.000 1.076 10 F HN 0.091 nan 8.300 nan 0.000 0.574 11 N N 5.866 124.331 118.700 -0.391 0.000 2.800 11 N HA 0.181 4.921 4.740 -0.001 0.000 0.240 11 N C 0.658 175.668 175.510 -0.834 0.000 1.096 11 N CA -0.446 52.306 53.050 -0.496 0.000 0.877 11 N CB 1.053 39.306 38.487 -0.391 0.000 1.138 11 N HN 0.668 nan 8.380 nan 0.000 0.509 12 V N 3.451 122.860 119.914 -0.841 0.000 2.469 12 V HA -0.219 3.900 4.120 -0.001 0.000 0.251 12 V C 1.786 177.727 176.094 -0.254 0.000 1.064 12 V CA 1.989 63.948 62.300 -0.568 0.000 1.066 12 V CB -0.283 31.525 31.823 -0.024 0.000 0.667 12 V HN 0.691 nan 8.190 nan 0.000 0.461 13 E N -0.483 119.581 120.200 -0.227 0.000 2.160 13 E HA -0.246 4.104 4.350 -0.001 0.000 0.195 13 E C 2.076 178.574 176.600 -0.170 0.000 0.991 13 E CA 1.249 57.558 56.400 -0.152 0.000 0.810 13 E CB -0.145 29.470 29.700 -0.141 0.000 0.742 13 E HN 0.601 nan 8.360 nan 0.000 0.466 14 K N 0.718 120.935 120.400 -0.305 0.000 2.504 14 K HA -0.050 4.270 4.320 -0.001 0.000 0.195 14 K C 1.915 178.531 176.600 0.026 0.000 1.036 14 K CA 0.597 56.691 56.287 -0.322 0.000 0.984 14 K CB -0.057 31.869 32.500 -0.957 0.000 0.788 14 K HN 0.362 nan 8.250 nan 0.000 0.488 15 I N -2.379 118.276 120.570 0.142 0.000 3.883 15 I HA 0.085 4.255 4.170 -0.001 0.000 0.326 15 I C 0.202 176.524 176.117 0.343 0.000 1.283 15 I CA -0.608 60.930 61.300 0.397 0.000 1.161 15 I CB -0.233 37.951 38.000 0.306 0.000 1.012 15 I HN -0.134 nan 8.210 nan 0.000 0.421 16 N N 2.162 120.926 118.700 0.107 0.000 2.441 16 N HA 0.439 5.179 4.740 -0.001 0.000 0.251 16 N C 0.409 175.890 175.510 -0.049 0.000 1.242 16 N CA 1.824 54.882 53.050 0.012 0.000 0.898 16 N CB 0.585 39.040 38.487 -0.054 0.000 1.100 16 N HN 0.649 nan 8.380 nan 0.000 0.443 17 G N 1.264 109.970 108.800 -0.158 0.000 2.384 17 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.204 17 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.204 17 G C -1.043 173.679 174.900 -0.296 0.000 1.237 17 G CA -0.408 44.536 45.100 -0.259 0.000 1.060 17 G HN 0.818 nan 8.290 nan 0.000 0.514 18 E N -0.270 119.712 120.200 -0.364 0.000 2.376 18 E HA 0.419 4.769 4.350 -0.001 0.000 0.266 18 E C -0.841 175.421 176.600 -0.564 0.000 1.009 18 E CA -0.200 55.988 56.400 -0.354 0.000 0.902 18 E CB 0.364 29.916 29.700 -0.245 0.000 0.972 18 E HN 0.435 nan 8.360 nan 0.000 0.439 19 W N 2.095 123.254 121.300 -0.234 0.000 3.083 19 W HA 0.356 5.016 4.660 -0.000 0.000 0.333 19 W C -0.511 175.827 176.519 -0.303 0.000 1.217 19 W CA -0.717 56.543 57.345 -0.143 0.000 1.170 19 W CB 1.607 30.974 29.460 -0.155 0.000 1.437 19 W HN 0.458 nan 8.180 nan 0.000 0.557 20 H N 0.470 119.788 119.070 0.414 0.000 2.806 20 H HA 0.316 4.871 4.556 -0.001 0.000 0.367 20 H C -0.836 174.725 175.328 0.388 0.000 1.136 20 H CA -0.800 55.440 56.048 0.320 0.000 1.178 20 H CB 2.216 32.108 29.762 0.215 0.000 1.718 20 H HN 0.093 nan 8.280 nan 0.000 0.540 21 T N 3.848 118.665 114.554 0.438 0.000 2.779 21 T HA 0.083 4.433 4.350 -0.001 0.000 0.296 21 T C 1.476 176.218 174.700 0.071 0.000 0.938 21 T CA -0.259 61.959 62.100 0.195 0.000 1.119 21 T CB 0.270 69.180 68.868 0.071 0.000 0.891 21 T HN 0.346 nan 8.240 nan 0.000 0.526 22 I N 2.800 123.290 120.570 -0.134 0.000 2.899 22 I HA 0.363 4.533 4.170 -0.001 0.000 0.257 22 I C 0.767 176.775 176.117 -0.182 0.000 1.115 22 I CA 0.686 61.926 61.300 -0.100 0.000 1.451 22 I CB -0.230 37.705 38.000 -0.109 0.000 1.251 22 I HN 0.506 nan 8.210 nan 0.000 0.456 23 I N 1.328 121.671 120.570 -0.379 0.000 2.686 23 I HA 0.382 4.552 4.170 -0.001 0.000 0.295 23 I C -1.046 174.853 176.117 -0.363 0.000 1.114 23 I CA -0.463 60.653 61.300 -0.308 0.000 1.038 23 I CB 3.162 40.985 38.000 -0.295 0.000 1.238 23 I HN -0.144 nan 8.210 nan 0.000 0.420 24 L N 4.258 125.396 121.223 -0.142 0.000 2.354 24 L HA 0.942 5.281 4.340 -0.001 0.000 0.264 24 L C -0.498 176.417 176.870 0.076 0.000 1.008 24 L CA -0.634 54.165 54.840 -0.069 0.000 0.819 24 L CB 2.165 44.165 42.059 -0.098 0.000 1.339 24 L HN 0.737 nan 8.230 nan 0.000 0.420 25 A N 1.297 124.188 122.820 0.119 0.000 2.549 25 A HA 0.833 5.153 4.320 -0.001 0.000 0.297 25 A C -1.170 176.447 177.584 0.055 0.000 1.061 25 A CA -0.476 51.616 52.037 0.091 0.000 0.690 25 A CB 2.203 21.261 19.000 0.096 0.000 1.287 25 A HN 0.514 nan 8.150 nan 0.000 0.402 26 S N -0.239 115.476 115.700 0.026 0.000 2.537 26 S HA 0.474 4.944 4.470 -0.001 0.000 0.271 26 S C -0.726 173.881 174.600 0.012 0.000 1.148 26 S CA 0.123 58.342 58.200 0.031 0.000 0.868 26 S CB 1.311 64.506 63.200 -0.009 0.000 1.115 26 S HN 0.913 nan 8.310 nan 0.000 0.461 27 D N 2.222 122.650 120.400 0.047 0.000 2.349 27 D HA 0.112 4.751 4.640 -0.001 0.000 0.224 27 D C 0.074 176.366 176.300 -0.013 0.000 1.029 27 D CA 0.420 54.436 54.000 0.027 0.000 0.879 27 D CB -0.002 40.830 40.800 0.054 0.000 0.906 27 D HN 0.348 nan 8.370 nan 0.000 0.528 28 K N 0.651 120.999 120.400 -0.088 0.000 2.592 28 K HA 0.258 4.578 4.320 -0.001 0.000 0.212 28 K C 0.588 177.050 176.600 -0.231 0.000 1.013 28 K CA -0.470 55.697 56.287 -0.200 0.000 1.034 28 K CB 1.376 33.644 32.500 -0.386 0.000 1.292 28 K HN -0.145 nan 8.250 nan 0.000 0.521 29 R N 1.951 122.375 120.500 -0.126 0.000 2.139 29 R HA -0.198 4.142 4.340 -0.001 0.000 0.243 29 R C 1.612 177.848 176.300 -0.105 0.000 1.145 29 R CA 2.139 58.182 56.100 -0.095 0.000 0.976 29 R CB 0.207 30.476 30.300 -0.053 0.000 0.866 29 R HN 0.622 nan 8.270 nan 0.000 0.449 30 E N 0.297 120.424 120.200 -0.120 0.000 2.160 30 E HA -0.223 4.126 4.350 -0.001 0.000 0.195 30 E C 1.237 177.774 176.600 -0.104 0.000 0.991 30 E CA 0.955 57.298 56.400 -0.095 0.000 0.810 30 E CB -0.127 29.519 29.700 -0.091 0.000 0.742 30 E HN 0.175 nan 8.360 nan 0.000 0.466 31 K N 1.020 121.298 120.400 -0.203 0.000 2.209 31 K HA -0.095 4.224 4.320 -0.001 0.000 0.204 31 K C 2.192 178.799 176.600 0.013 0.000 1.048 31 K CA 1.404 57.593 56.287 -0.163 0.000 0.940 31 K CB -0.164 31.985 32.500 -0.586 0.000 0.729 31 K HN 0.568 nan 8.250 nan 0.000 0.451 32 I N -2.672 117.884 120.570 -0.024 0.000 4.154 32 I HA 0.234 4.404 4.170 -0.001 0.000 0.334 32 I C 0.228 176.345 176.117 -0.001 0.000 1.371 32 I CA -0.515 60.790 61.300 0.009 0.000 1.110 32 I CB 0.294 38.295 38.000 0.000 0.000 1.085 32 I HN -0.188 nan 8.210 nan 0.000 0.398 33 E N 1.898 122.095 120.200 -0.004 0.000 2.405 33 E HA 0.137 4.486 4.350 -0.001 0.000 0.253 33 E C -0.590 176.027 176.600 0.028 0.000 1.257 33 E CA -0.639 55.766 56.400 0.009 0.000 0.960 33 E CB 0.535 30.233 29.700 -0.002 0.000 1.077 33 E HN 0.192 nan 8.360 nan 0.000 0.512 34 D N 0.643 121.067 120.400 0.039 0.000 2.571 34 D HA -0.052 4.587 4.640 -0.001 0.000 0.231 34 D C -0.248 176.079 176.300 0.045 0.000 1.133 34 D CA 1.276 55.309 54.000 0.055 0.000 0.862 34 D CB -0.014 40.815 40.800 0.049 0.000 1.179 34 D HN 0.474 nan 8.370 nan 0.000 0.474 35 N N -0.468 118.266 118.700 0.057 0.000 2.863 35 N HA -0.177 4.563 4.740 -0.001 0.000 0.245 35 N C 0.442 175.972 175.510 0.034 0.000 1.001 35 N CA 0.547 53.624 53.050 0.044 0.000 0.901 35 N CB -0.907 37.599 38.487 0.033 0.000 1.124 35 N HN 0.485 nan 8.380 nan 0.000 0.582 36 G N -0.223 108.598 108.800 0.035 0.000 2.467 36 G HA2 0.242 4.202 3.960 -0.001 0.000 0.257 36 G HA3 0.242 4.202 3.960 -0.001 0.000 0.257 36 G C 0.518 175.445 174.900 0.044 0.000 1.227 36 G CA -0.329 44.795 45.100 0.040 0.000 0.835 36 G HN 0.312 nan 8.290 nan 0.000 0.556 37 N N 0.098 118.826 118.700 0.047 0.000 2.459 37 N HA -0.033 4.706 4.740 -0.001 0.000 0.181 37 N C 0.618 176.002 175.510 -0.211 0.000 1.046 37 N CA 0.603 53.606 53.050 -0.080 0.000 0.904 37 N CB 0.034 38.394 38.487 -0.212 0.000 0.964 37 N HN 0.461 nan 8.380 nan 0.000 0.444 38 F N 0.460 120.452 119.950 0.069 0.000 2.641 38 F HA 0.229 4.755 4.527 -0.000 0.000 0.302 38 F C 0.890 176.639 175.800 -0.085 0.000 1.098 38 F CA -0.329 57.696 58.000 0.042 0.000 1.318 38 F CB 0.232 39.306 39.000 0.124 0.000 1.035 38 F HN -0.203 nan 8.300 nan 0.000 0.551 39 R N 1.946 122.430 120.500 -0.026 0.000 3.266 39 R HA 0.319 4.658 4.340 -0.001 0.000 0.224 39 R C -1.036 175.076 176.300 -0.313 0.000 1.525 39 R CA -0.038 55.974 56.100 -0.145 0.000 1.364 39 R CB -0.521 29.755 30.300 -0.041 0.000 1.276 39 R HN 0.244 nan 8.270 nan 0.000 0.660 40 L N 3.921 124.905 121.223 -0.398 0.000 2.295 40 L HA 0.413 4.752 4.340 -0.001 0.000 0.285 40 L C -0.676 175.924 176.870 -0.450 0.000 1.035 40 L CA -0.673 53.913 54.840 -0.425 0.000 0.806 40 L CB 1.255 42.938 42.059 -0.626 0.000 1.214 40 L HN 0.339 nan 8.230 nan 0.000 0.426 41 F N 3.910 123.826 119.950 -0.057 0.000 2.308 41 F HA 0.312 4.838 4.527 -0.000 0.000 0.370 41 F C 0.165 175.987 175.800 0.037 0.000 1.100 41 F CA -0.677 57.252 58.000 -0.117 0.000 1.108 41 F CB 1.127 39.749 39.000 -0.630 0.000 1.293 41 F HN 0.244 nan 8.300 nan 0.000 0.478 42 L N 3.365 124.768 121.223 0.300 0.000 2.461 42 L HA 0.165 4.504 4.340 -0.001 0.000 0.272 42 L C 0.642 177.477 176.870 -0.058 0.000 1.197 42 L CA 0.857 55.665 54.840 -0.054 0.000 0.836 42 L CB 0.610 42.563 42.059 -0.177 0.000 1.105 42 L HN 0.716 nan 8.230 nan 0.000 0.477 43 E N 1.038 121.126 120.200 -0.186 0.000 2.475 43 E HA 0.158 4.508 4.350 -0.001 0.000 0.205 43 E C -0.445 176.049 176.600 -0.176 0.000 0.822 43 E CA -0.051 56.265 56.400 -0.140 0.000 1.240 43 E CB 0.846 30.536 29.700 -0.018 0.000 1.222 43 E HN 0.609 nan 8.360 nan 0.000 0.581 44 Q N 0.313 119.999 119.800 -0.189 0.000 2.472 44 Q HA 0.464 4.804 4.340 -0.001 0.000 0.281 44 Q C -2.061 173.834 176.000 -0.175 0.000 0.997 44 Q CA -0.297 55.414 55.803 -0.154 0.000 0.828 44 Q CB 2.047 30.722 28.738 -0.105 0.000 1.443 44 Q HN 0.022 nan 8.270 nan 0.000 0.390 45 I N 3.061 123.556 120.570 -0.125 0.000 2.418 45 I HA 0.383 4.552 4.170 -0.001 0.000 0.287 45 I C -0.835 175.178 176.117 -0.174 0.000 1.008 45 I CA -0.706 60.521 61.300 -0.121 0.000 1.104 45 I CB 1.457 39.417 38.000 -0.066 0.000 1.264 45 I HN 0.573 nan 8.210 nan 0.000 0.438 46 H N 5.842 124.880 119.070 -0.054 0.000 2.541 46 H HA 0.337 4.893 4.556 -0.001 0.000 0.316 46 H C -0.655 174.661 175.328 -0.020 0.000 1.043 46 H CA -0.629 55.402 56.048 -0.029 0.000 1.232 46 H CB 2.292 32.036 29.762 -0.029 0.000 1.406 46 H HN 0.207 nan 8.280 nan 0.000 0.469 47 V N 6.350 126.304 119.914 0.067 0.000 2.455 47 V HA 0.144 4.264 4.120 -0.001 0.000 0.273 47 V C 0.608 176.743 176.094 0.069 0.000 1.045 47 V CA -0.150 62.182 62.300 0.053 0.000 0.976 47 V CB 0.631 32.469 31.823 0.025 0.000 0.993 47 V HN 0.510 nan 8.190 nan 0.000 0.475 48 L N 2.895 124.165 121.223 0.078 0.000 2.260 48 L HA 0.509 4.848 4.340 -0.001 0.000 0.265 48 L C 1.486 178.403 176.870 0.078 0.000 1.015 48 L CA -0.780 54.103 54.840 0.071 0.000 0.826 48 L CB 1.380 43.481 42.059 0.069 0.000 1.373 48 L HN 0.529 nan 8.230 nan 0.000 0.450 49 E N 0.302 120.540 120.200 0.062 0.000 2.065 49 E HA -0.210 4.140 4.350 -0.001 0.000 0.201 49 E C 0.504 177.153 176.600 0.081 0.000 1.016 49 E CA 1.752 58.188 56.400 0.059 0.000 0.818 49 E CB 0.109 29.835 29.700 0.042 0.000 0.749 49 E HN 0.379 nan 8.360 nan 0.000 0.453 50 K N -0.198 120.256 120.400 0.090 0.000 2.592 50 K HA 0.145 4.464 4.320 -0.001 0.000 0.203 50 K C -0.558 176.138 176.600 0.160 0.000 1.070 50 K CA -0.086 56.262 56.287 0.101 0.000 1.062 50 K CB 1.345 33.879 32.500 0.056 0.000 0.814 50 K HN 0.029 nan 8.250 nan 0.000 0.502 51 S N -0.485 115.336 115.700 0.200 0.000 2.643 51 S HA 0.587 5.057 4.470 -0.001 0.000 0.270 51 S C -1.329 173.366 174.600 0.158 0.000 1.166 51 S CA -1.034 57.304 58.200 0.229 0.000 0.815 51 S CB 1.422 64.708 63.200 0.143 0.000 1.139 51 S HN 0.055 nan 8.310 nan 0.000 0.472 52 L N 1.273 122.542 121.223 0.077 0.000 2.385 52 L HA 0.668 5.008 4.340 -0.001 0.000 0.273 52 L C -1.184 175.703 176.870 0.029 0.000 0.990 52 L CA -1.104 53.730 54.840 -0.009 0.000 0.821 52 L CB 2.173 44.124 42.059 -0.180 0.000 1.279 52 L HN 0.586 nan 8.230 nan 0.000 0.412 53 V N 4.623 124.563 119.914 0.044 0.000 2.350 53 V HA 0.355 4.475 4.120 -0.001 0.000 0.276 53 V C 0.097 176.191 176.094 -0.000 0.000 1.028 53 V CA -0.343 61.980 62.300 0.038 0.000 0.860 53 V CB 1.334 33.174 31.823 0.028 0.000 0.990 53 V HN 0.479 nan 8.190 nan 0.000 0.453 54 L N 5.819 127.006 121.223 -0.059 0.000 2.272 54 L HA 0.550 4.890 4.340 -0.001 0.000 0.289 54 L C 0.127 176.828 176.870 -0.282 0.000 1.032 54 L CA -0.493 54.188 54.840 -0.264 0.000 0.810 54 L CB 0.981 42.869 42.059 -0.286 0.000 1.205 54 L HN 0.509 nan 8.230 nan 0.000 0.422 55 K N 4.171 124.347 120.400 -0.373 0.000 2.265 55 K HA 0.650 4.970 4.320 -0.001 0.000 0.267 55 K C -1.186 175.204 176.600 -0.350 0.000 0.994 55 K CA -0.297 55.867 56.287 -0.204 0.000 0.860 55 K CB 1.427 33.892 32.500 -0.058 0.000 1.099 55 K HN 0.238 nan 8.250 nan 0.000 0.448 56 F N 0.924 120.856 119.950 -0.030 0.000 2.691 56 F HA 0.431 4.958 4.527 -0.001 0.000 0.334 56 F C 0.394 176.242 175.800 0.080 0.000 1.107 56 F CA -0.866 57.114 58.000 -0.033 0.000 0.991 56 F CB 1.535 40.457 39.000 -0.130 0.000 1.400 56 F HN 0.495 nan 8.300 nan 0.000 0.503 57 H N -1.724 117.554 119.070 0.346 0.000 2.996 57 H HA 0.623 5.179 4.556 -0.000 0.000 0.368 57 H C -1.683 173.824 175.328 0.297 0.000 1.185 57 H CA -0.889 55.299 56.048 0.233 0.000 1.160 57 H CB 1.560 31.417 29.762 0.158 0.000 1.820 57 H HN 0.635 nan 8.280 nan 0.000 0.547 58 T N -0.284 114.476 114.554 0.343 0.000 2.938 58 T HA 0.644 4.994 4.350 -0.001 0.000 0.285 58 T C -0.312 174.591 174.700 0.339 0.000 1.028 58 T CA -0.848 61.439 62.100 0.313 0.000 1.005 58 T CB 1.785 70.746 68.868 0.155 0.000 1.157 58 T HN 0.416 nan 8.240 nan 0.000 0.550 59 V N 1.599 121.684 119.914 0.286 0.000 2.638 59 V HA 0.758 4.878 4.120 -0.001 0.000 0.306 59 V C -1.078 175.090 176.094 0.124 0.000 1.052 59 V CA -1.137 61.269 62.300 0.176 0.000 0.885 59 V CB 1.739 33.641 31.823 0.132 0.000 0.999 59 V HN 1.116 nan 8.190 nan 0.000 0.424 60 R N 1.256 121.804 120.500 0.079 0.000 2.514 60 R HA 0.718 5.058 4.340 -0.001 0.000 0.296 60 R C -0.829 175.494 176.300 0.039 0.000 1.012 60 R CA -0.807 55.328 56.100 0.059 0.000 0.897 60 R CB 0.332 30.663 30.300 0.051 0.000 1.184 60 R HN 0.573 nan 8.270 nan 0.000 0.440 61 D N 2.666 123.086 120.400 0.034 0.000 2.737 61 D HA -0.191 4.449 4.640 -0.001 0.000 0.238 61 D C -0.648 175.660 176.300 0.015 0.000 1.157 61 D CA 1.587 55.600 54.000 0.022 0.000 0.694 61 D CB -0.713 40.098 40.800 0.018 0.000 1.021 61 D HN 0.945 nan 8.370 nan 0.000 0.420 62 E N -1.681 118.527 120.200 0.014 0.000 2.971 62 E HA -0.335 4.014 4.350 -0.001 0.000 0.271 62 E C 0.239 176.832 176.600 -0.012 0.000 1.053 62 E CA 1.240 57.638 56.400 -0.003 0.000 0.817 62 E CB -0.567 29.128 29.700 -0.007 0.000 1.410 62 E HN 0.710 nan 8.360 nan 0.000 0.445 63 E N 0.221 120.421 120.200 0.001 0.000 2.158 63 E HA 0.309 4.659 4.350 -0.001 0.000 0.271 63 E C -0.850 175.752 176.600 0.005 0.000 0.911 63 E CA -0.733 55.664 56.400 -0.005 0.000 0.767 63 E CB 1.069 30.773 29.700 0.006 0.000 1.120 63 E HN 0.136 nan 8.360 nan 0.000 0.405 64 c N 3.030 121.612 118.600 -0.030 0.000 2.435 64 c HA 0.419 4.989 4.570 -0.001 0.000 0.375 64 c C 0.020 174.120 174.090 0.016 0.000 1.281 64 c CA -0.252 56.059 56.329 -0.030 0.000 1.963 64 c CB 0.334 42.716 42.510 -0.213 0.000 2.490 64 c HN 0.564 nan 8.230 nan 0.000 0.557 65 S N 2.926 118.680 115.700 0.091 0.000 2.552 65 S HA 0.312 4.782 4.470 -0.001 0.000 0.314 65 S C -0.532 174.155 174.600 0.144 0.000 1.099 65 S CA -0.476 57.780 58.200 0.093 0.000 1.070 65 S CB 0.790 64.046 63.200 0.092 0.000 0.998 65 S HN 0.694 nan 8.310 nan 0.000 0.474 66 E N 2.778 123.044 120.200 0.110 0.000 2.354 66 E HA 0.456 4.806 4.350 -0.001 0.000 0.269 66 E C -0.215 176.456 176.600 0.119 0.000 1.036 66 E CA -0.304 56.178 56.400 0.135 0.000 0.876 66 E CB 0.988 30.741 29.700 0.088 0.000 1.009 66 E HN 0.639 nan 8.360 nan 0.000 0.416 67 L N -1.465 119.842 121.223 0.140 0.000 2.466 67 L HA 0.691 5.030 4.340 -0.001 0.000 0.258 67 L C -0.544 176.405 176.870 0.131 0.000 0.973 67 L CA -0.800 54.104 54.840 0.107 0.000 0.826 67 L CB 2.379 44.474 42.059 0.061 0.000 1.372 67 L HN 0.269 nan 8.230 nan 0.000 0.409 68 S N 2.547 118.304 115.700 0.095 0.000 2.526 68 S HA 0.878 5.348 4.470 -0.001 0.000 0.293 68 S C -0.793 173.858 174.600 0.086 0.000 1.092 68 S CA -0.660 57.592 58.200 0.086 0.000 0.980 68 S CB 1.414 64.641 63.200 0.045 0.000 1.048 68 S HN 0.732 nan 8.310 nan 0.000 0.483 69 M N 3.297 122.957 119.600 0.099 0.000 2.518 69 M HA 0.506 4.986 4.480 -0.001 0.000 0.300 69 M C -1.470 174.887 176.300 0.096 0.000 1.175 69 M CA -0.887 54.474 55.300 0.103 0.000 0.890 69 M CB 2.318 34.992 32.600 0.123 0.000 1.710 69 M HN 0.309 nan 8.290 nan 0.000 0.453 70 V N 1.939 121.916 119.914 0.104 0.000 2.384 70 V HA 0.711 4.831 4.120 -0.001 0.000 0.287 70 V C -0.261 175.917 176.094 0.140 0.000 1.020 70 V CA -0.670 61.692 62.300 0.102 0.000 0.850 70 V CB 1.341 33.216 31.823 0.086 0.000 0.987 70 V HN 0.915 nan 8.190 nan 0.000 0.436 71 A N 4.155 127.071 122.820 0.161 0.000 2.288 71 A HA 0.688 5.008 4.320 -0.001 0.000 0.320 71 A C -0.462 177.267 177.584 0.242 0.000 1.217 71 A CA -0.641 51.520 52.037 0.208 0.000 0.840 71 A CB 0.434 19.616 19.000 0.303 0.000 1.179 71 A HN 0.749 nan 8.150 nan 0.000 0.504 72 D N 2.080 122.599 120.400 0.197 0.000 2.193 72 D HA 0.243 4.883 4.640 -0.001 0.000 0.249 72 D C -0.224 176.115 176.300 0.066 0.000 1.034 72 D CA -0.197 53.902 54.000 0.166 0.000 0.902 72 D CB 1.357 42.214 40.800 0.095 0.000 1.182 72 D HN 0.456 nan 8.370 nan 0.000 0.436 73 K N 0.612 120.976 120.400 -0.060 0.000 2.414 73 K HA 0.129 4.449 4.320 -0.001 0.000 0.272 73 K C 0.904 177.367 176.600 -0.229 0.000 0.993 73 K CA 0.079 56.121 56.287 -0.409 0.000 0.964 73 K CB 0.554 32.869 32.500 -0.308 0.000 0.925 73 K HN 0.505 nan 8.250 nan 0.000 0.487 74 T N -1.489 112.901 114.554 -0.273 0.000 2.898 74 T HA 0.151 4.501 4.350 -0.001 0.000 0.283 74 T C 0.971 175.599 174.700 -0.120 0.000 1.059 74 T CA -0.666 61.353 62.100 -0.134 0.000 0.958 74 T CB 0.650 69.456 68.868 -0.104 0.000 1.594 74 T HN 0.556 nan 8.240 nan 0.000 0.598 75 E N 0.317 120.474 120.200 -0.072 0.000 2.435 75 E HA 0.055 4.405 4.350 -0.001 0.000 0.195 75 E C 0.149 176.711 176.600 -0.065 0.000 1.029 75 E CA 0.210 56.575 56.400 -0.058 0.000 0.865 75 E CB 0.093 29.773 29.700 -0.033 0.000 0.833 75 E HN 0.536 nan 8.360 nan 0.000 0.510 76 K N 0.690 121.041 120.400 -0.082 0.000 2.211 76 K HA 0.583 4.902 4.320 -0.001 0.000 0.275 76 K C -0.422 176.110 176.600 -0.113 0.000 1.024 76 K CA -0.637 55.604 56.287 -0.076 0.000 0.887 76 K CB 1.750 34.214 32.500 -0.060 0.000 1.084 76 K HN -0.202 nan 8.250 nan 0.000 0.463 77 A N 2.362 125.133 122.820 -0.083 0.000 2.546 77 A HA 0.374 4.694 4.320 -0.001 0.000 0.243 77 A C 1.393 178.915 177.584 -0.102 0.000 1.063 77 A CA 0.712 52.701 52.037 -0.080 0.000 0.757 77 A CB -0.884 18.101 19.000 -0.025 0.000 0.991 77 A HN 1.234 nan 8.150 nan 0.000 0.503 78 G N 1.053 109.774 108.800 -0.131 0.000 2.176 78 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.253 78 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.253 78 G C 0.137 174.946 174.900 -0.151 0.000 0.979 78 G CA 0.629 45.649 45.100 -0.133 0.000 0.641 78 G HN 1.127 nan 8.290 nan 0.000 0.530 79 E N -0.278 119.756 120.200 -0.276 0.000 2.179 79 E HA 0.690 5.040 4.350 -0.001 0.000 0.275 79 E C -0.912 175.339 176.600 -0.582 0.000 0.945 79 E CA -0.982 55.248 56.400 -0.285 0.000 0.792 79 E CB 0.927 30.518 29.700 -0.181 0.000 1.125 79 E HN 0.232 nan 8.360 nan 0.000 0.397 80 Y N 0.760 120.721 120.300 -0.564 0.000 2.570 80 Y HA 0.372 4.921 4.550 -0.000 0.000 0.345 80 Y C 0.067 175.601 175.900 -0.610 0.000 1.014 80 Y CA -0.669 57.047 58.100 -0.639 0.000 1.063 80 Y CB 2.287 40.136 38.460 -1.018 0.000 1.272 80 Y HN 0.533 nan 8.280 nan 0.000 0.477 81 S N 0.893 116.488 115.700 -0.175 0.000 2.568 81 S HA 0.894 5.363 4.470 -0.001 0.000 0.293 81 S C -1.466 173.138 174.600 0.006 0.000 1.089 81 S CA -0.719 57.398 58.200 -0.139 0.000 0.945 81 S CB 1.898 65.104 63.200 0.010 0.000 1.077 81 S HN 0.787 nan 8.310 nan 0.000 0.485 82 V N 1.213 121.125 119.914 -0.003 0.000 3.000 82 V HA 0.560 4.680 4.120 -0.001 0.000 0.300 82 V C -1.038 175.141 176.094 0.142 0.000 1.251 82 V CA -0.304 62.073 62.300 0.129 0.000 0.972 82 V CB 2.213 34.164 31.823 0.214 0.000 1.065 82 V HN 1.124 nan 8.190 nan 0.000 0.431 83 T N 6.612 121.287 114.554 0.202 0.000 2.749 83 T HA 0.597 4.947 4.350 -0.001 0.000 0.295 83 T C -1.322 173.533 174.700 0.259 0.000 0.936 83 T CA 0.268 62.503 62.100 0.225 0.000 1.060 83 T CB 0.193 69.182 68.868 0.202 0.000 0.904 83 T HN 0.813 nan 8.240 nan 0.000 0.500 84 Y N 2.965 123.321 120.300 0.092 0.000 2.282 84 Y HA 0.273 4.823 4.550 -0.001 0.000 0.317 84 Y C -0.335 175.617 175.900 0.087 0.000 1.236 84 Y CA -1.257 56.865 58.100 0.036 0.000 1.134 84 Y CB 0.898 39.336 38.460 -0.036 0.000 1.267 84 Y HN 0.681 nan 8.280 nan 0.000 0.410 85 D N 3.819 123.889 120.400 -0.550 0.000 2.692 85 D HA 0.048 4.687 4.640 -0.001 0.000 0.233 85 D C 0.332 176.663 176.300 0.052 0.000 1.172 85 D CA 2.952 56.766 54.000 -0.311 0.000 0.636 85 D CB -0.921 39.580 40.800 -0.499 0.000 1.028 85 D HN 1.596 nan 8.370 nan 0.000 0.419 86 G N -0.917 107.925 108.800 0.069 0.000 2.362 86 G HA2 0.107 4.066 3.960 -0.001 0.000 0.517 86 G HA3 0.107 4.066 3.960 -0.001 0.000 0.517 86 G C -1.020 174.004 174.900 0.206 0.000 1.256 86 G CA -0.474 44.710 45.100 0.140 0.000 1.027 86 G HN 0.618 nan 8.290 nan 0.000 0.491 87 F N 2.585 122.566 119.950 0.052 0.000 2.415 87 F HA 0.717 5.244 4.527 -0.001 0.000 0.348 87 F C -0.129 175.695 175.800 0.041 0.000 1.119 87 F CA -1.237 56.794 58.000 0.052 0.000 1.069 87 F CB 1.094 40.108 39.000 0.024 0.000 1.124 87 F HN 0.487 nan 8.300 nan 0.000 0.472 88 N N 3.260 121.564 118.700 -0.660 0.000 2.269 88 N HA 0.433 5.173 4.740 -0.001 0.000 0.304 88 N C -1.167 173.946 175.510 -0.662 0.000 1.072 88 N CA -0.471 52.278 53.050 -0.501 0.000 0.802 88 N CB 2.238 40.683 38.487 -0.069 0.000 1.348 88 N HN 0.653 nan 8.380 nan 0.000 0.484 89 T N -1.471 112.835 114.554 -0.414 0.000 2.893 89 T HA 0.817 5.166 4.350 -0.001 0.000 0.291 89 T C -0.602 174.066 174.700 -0.054 0.000 1.028 89 T CA -0.757 61.172 62.100 -0.285 0.000 0.995 89 T CB 1.067 69.811 68.868 -0.208 0.000 1.051 89 T HN 0.447 nan 8.240 nan 0.000 0.470 90 F N -0.943 118.986 119.950 -0.034 0.000 2.645 90 F HA 0.856 5.382 4.527 -0.001 0.000 0.310 90 F C -0.551 175.292 175.800 0.073 0.000 1.102 90 F CA -1.008 56.990 58.000 -0.003 0.000 0.952 90 F CB 1.482 40.471 39.000 -0.019 0.000 1.326 90 F HN 0.909 nan 8.300 nan 0.000 0.456 91 T N -0.997 113.765 114.554 0.347 0.000 2.864 91 T HA 0.738 5.088 4.350 -0.001 0.000 0.289 91 T C -1.067 173.776 174.700 0.239 0.000 1.082 91 T CA -0.841 61.396 62.100 0.228 0.000 1.009 91 T CB 2.023 70.948 68.868 0.096 0.000 1.234 91 T HN 0.755 nan 8.240 nan 0.000 0.526 92 I N 2.367 122.988 120.570 0.085 0.000 2.460 92 I HA 0.297 4.466 4.170 -0.001 0.000 0.277 92 I C -1.854 174.255 176.117 -0.013 0.000 1.057 92 I CA -2.648 58.673 61.300 0.035 0.000 1.179 92 I CB 2.078 40.057 38.000 -0.035 0.000 1.329 92 I HN 0.476 nan 8.210 nan 0.000 0.478 93 P HA -0.096 nan 4.420 nan 0.000 0.222 93 P C 0.174 177.514 177.300 0.067 0.000 1.147 93 P CA 1.150 64.281 63.100 0.050 0.000 0.790 93 P CB 0.247 32.000 31.700 0.087 0.000 0.780 94 K N -1.670 118.799 120.400 0.116 0.000 2.561 94 K HA 0.558 4.877 4.320 -0.001 0.000 0.254 94 K C -1.535 175.174 176.600 0.182 0.000 0.942 94 K CA -0.403 55.989 56.287 0.175 0.000 0.818 94 K CB 1.458 34.133 32.500 0.290 0.000 1.306 94 K HN -0.233 nan 8.250 nan 0.000 0.435 95 T N 1.132 115.623 114.554 -0.105 0.000 2.889 95 T HA 0.353 4.703 4.350 -0.001 0.000 0.315 95 T C -1.216 172.979 174.700 -0.842 0.000 1.291 95 T CA -0.472 61.300 62.100 -0.547 0.000 1.028 95 T CB 0.902 69.563 68.868 -0.345 0.000 1.235 95 T HN 0.667 nan 8.240 nan 0.000 0.491 96 D N 1.668 121.378 120.400 -1.150 0.000 2.440 96 D HA 0.114 4.753 4.640 -0.001 0.000 0.216 96 D C 0.650 176.780 176.300 -0.283 0.000 1.150 96 D CA -0.162 53.452 54.000 -0.643 0.000 0.832 96 D CB -0.311 40.220 40.800 -0.449 0.000 0.992 96 D HN 0.644 nan 8.370 nan 0.000 0.502 97 Y N 0.365 120.617 120.300 -0.080 0.000 2.818 97 Y HA -0.352 4.198 4.550 -0.001 0.000 0.487 97 Y C 1.357 177.292 175.900 0.058 0.000 1.146 97 Y CA 1.643 59.795 58.100 0.088 0.000 2.839 97 Y CB -1.673 36.800 38.460 0.022 0.000 0.893 97 Y HN 0.180 nan 8.280 nan 0.000 0.545 98 D N -0.519 119.964 120.400 0.139 0.000 2.305 98 D HA 0.040 4.679 4.640 -0.001 0.000 0.206 98 D C 1.485 177.787 176.300 0.003 0.000 0.974 98 D CA 1.101 55.119 54.000 0.031 0.000 0.871 98 D CB -0.030 40.795 40.800 0.041 0.000 0.947 98 D HN 0.610 nan 8.370 nan 0.000 0.516 99 N N -0.762 117.981 118.700 0.071 0.000 2.804 99 N HA 0.060 4.800 4.740 -0.001 0.000 0.250 99 N C 0.130 175.866 175.510 0.377 0.000 1.024 99 N CA 0.106 53.258 53.050 0.170 0.000 0.995 99 N CB 1.334 39.971 38.487 0.250 0.000 1.690 99 N HN 0.125 nan 8.380 nan 0.000 0.515 100 F N 0.447 120.599 119.950 0.337 0.000 2.603 100 F HA 0.777 5.304 4.527 -0.001 0.000 0.317 100 F C -1.215 174.738 175.800 0.255 0.000 1.066 100 F CA -1.148 57.062 58.000 0.350 0.000 0.941 100 F CB 1.474 40.565 39.000 0.153 0.000 1.291 100 F HN -0.206 nan 8.300 nan 0.000 0.472 101 L N 3.490 124.867 121.223 0.257 0.000 2.476 101 L HA 0.584 4.923 4.340 -0.001 0.000 0.269 101 L C -1.764 175.217 176.870 0.185 0.000 0.965 101 L CA -0.664 54.142 54.840 -0.057 0.000 0.845 101 L CB 1.911 43.500 42.059 -0.784 0.000 1.259 101 L HN 0.845 nan 8.230 nan 0.000 0.403 102 M N 4.863 124.617 119.600 0.257 0.000 2.227 102 M HA 0.695 5.174 4.480 -0.001 0.000 0.335 102 M C -0.419 176.011 176.300 0.216 0.000 1.053 102 M CA -0.396 55.063 55.300 0.266 0.000 0.973 102 M CB 1.896 34.715 32.600 0.366 0.000 1.623 102 M HN 0.660 nan 8.290 nan 0.000 0.434 103 A N 2.126 125.090 122.820 0.240 0.000 2.374 103 A HA 0.707 5.027 4.320 -0.001 0.000 0.317 103 A C -1.569 176.127 177.584 0.187 0.000 1.094 103 A CA -0.579 51.570 52.037 0.186 0.000 0.765 103 A CB 1.250 20.315 19.000 0.108 0.000 1.268 103 A HN 0.898 nan 8.150 nan 0.000 0.438 104 H N 2.204 121.305 119.070 0.052 0.000 2.658 104 H HA 0.638 5.193 4.556 -0.000 0.000 0.337 104 H C -2.126 173.221 175.328 0.030 0.000 1.009 104 H CA -0.361 55.662 56.048 -0.043 0.000 1.231 104 H CB 1.349 30.991 29.762 -0.200 0.000 1.508 104 H HN 0.686 nan 8.280 nan 0.000 0.517 105 L N 6.189 127.132 121.223 -0.466 0.000 2.381 105 L HA 0.469 4.808 4.340 -0.001 0.000 0.268 105 L C -1.493 175.078 176.870 -0.499 0.000 0.997 105 L CA -0.847 53.821 54.840 -0.287 0.000 0.818 105 L CB 1.572 43.560 42.059 -0.119 0.000 1.310 105 L HN 0.513 nan 8.230 nan 0.000 0.416 106 I N 4.409 124.772 120.570 -0.344 0.000 2.362 106 I HA 0.347 4.517 4.170 -0.001 0.000 0.289 106 I C -0.389 175.466 176.117 -0.436 0.000 0.994 106 I CA -0.317 60.761 61.300 -0.370 0.000 1.158 106 I CB 1.334 39.226 38.000 -0.179 0.000 1.315 106 I HN 0.679 nan 8.210 nan 0.000 0.451 107 N N 5.874 124.145 118.700 -0.716 0.000 2.456 107 N HA 0.363 5.103 4.740 -0.001 0.000 0.296 107 N C -1.003 174.279 175.510 -0.380 0.000 1.102 107 N CA -0.223 52.436 53.050 -0.651 0.000 0.924 107 N CB 1.953 39.692 38.487 -1.247 0.000 1.186 107 N HN 0.543 nan 8.380 nan 0.000 0.492 108 E N 1.804 121.934 120.200 -0.117 0.000 2.241 108 E HA 0.275 4.625 4.350 -0.001 0.000 0.263 108 E C -1.228 175.421 176.600 0.081 0.000 0.882 108 E CA -0.632 55.778 56.400 0.017 0.000 0.769 108 E CB 2.380 32.152 29.700 0.120 0.000 1.185 108 E HN 0.411 nan 8.360 nan 0.000 0.415 109 K N 2.831 123.280 120.400 0.082 0.000 2.525 109 K HA 0.157 4.477 4.320 -0.001 0.000 0.254 109 K C -1.123 175.522 176.600 0.075 0.000 0.934 109 K CA -0.482 55.861 56.287 0.094 0.000 0.802 109 K CB 1.144 33.717 32.500 0.121 0.000 1.295 109 K HN 0.434 nan 8.250 nan 0.000 0.433 110 D N 2.833 123.268 120.400 0.058 0.000 2.751 110 D HA -0.200 4.440 4.640 -0.001 0.000 0.233 110 D C 0.635 176.958 176.300 0.038 0.000 1.149 110 D CA 1.920 55.946 54.000 0.043 0.000 0.682 110 D CB -1.095 39.730 40.800 0.041 0.000 1.068 110 D HN 1.099 nan 8.370 nan 0.000 0.429 111 G N -0.580 108.244 108.800 0.039 0.000 2.179 111 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.260 111 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.260 111 G C 0.282 175.204 174.900 0.038 0.000 0.977 111 G CA 0.906 46.026 45.100 0.033 0.000 0.641 111 G HN 0.530 nan 8.290 nan 0.000 0.533 112 E N -0.830 119.400 120.200 0.050 0.000 2.446 112 E HA 0.754 5.103 4.350 -0.001 0.000 0.251 112 E C -0.083 176.552 176.600 0.058 0.000 1.087 112 E CA -0.156 56.279 56.400 0.058 0.000 0.937 112 E CB 1.606 31.350 29.700 0.074 0.000 1.254 112 E HN 0.129 nan 8.360 nan 0.000 0.479 113 T N -0.105 114.492 114.554 0.071 0.000 2.840 113 T HA 0.582 4.932 4.350 -0.001 0.000 0.317 113 T C -2.050 172.712 174.700 0.104 0.000 1.401 113 T CA -0.707 61.404 62.100 0.018 0.000 1.028 113 T CB 0.705 69.568 68.868 -0.008 0.000 1.317 113 T HN 0.465 nan 8.240 nan 0.000 0.495 114 F N 0.115 120.008 119.950 -0.095 0.000 2.741 114 F HA 0.717 5.244 4.527 -0.001 0.000 0.311 114 F C -1.474 174.234 175.800 -0.154 0.000 1.149 114 F CA -1.156 56.776 58.000 -0.114 0.000 0.930 114 F CB 1.239 40.153 39.000 -0.143 0.000 1.312 114 F HN 0.497 nan 8.300 nan 0.000 0.450 115 Q N 1.995 121.824 119.800 0.048 0.000 2.256 115 Q HA 0.681 5.020 4.340 -0.001 0.000 0.257 115 Q C -1.723 174.270 176.000 -0.011 0.000 0.936 115 Q CA -1.126 54.605 55.803 -0.120 0.000 0.903 115 Q CB 2.771 31.509 28.738 0.001 0.000 1.263 115 Q HN 0.718 nan 8.270 nan 0.000 0.440 116 L N 2.605 123.713 121.223 -0.192 0.000 2.385 116 L HA 0.573 4.913 4.340 -0.001 0.000 0.273 116 L C -1.465 175.354 176.870 -0.085 0.000 0.990 116 L CA -0.175 54.641 54.840 -0.039 0.000 0.821 116 L CB 1.770 43.823 42.059 -0.011 0.000 1.279 116 L HN 0.665 nan 8.230 nan 0.000 0.412 117 M N 3.484 123.103 119.600 0.033 0.000 2.535 117 M HA 0.762 5.241 4.480 -0.001 0.000 0.314 117 M C -0.143 176.297 176.300 0.233 0.000 1.153 117 M CA -0.665 54.712 55.300 0.128 0.000 0.924 117 M CB 2.265 34.923 32.600 0.098 0.000 1.710 117 M HN 0.768 nan 8.290 nan 0.000 0.451 118 G N 1.818 110.727 108.800 0.183 0.000 2.638 118 G HA2 0.680 4.640 3.960 -0.001 0.000 0.302 118 G HA3 0.680 4.640 3.960 -0.001 0.000 0.302 118 G C -2.403 172.046 174.900 -0.753 0.000 1.365 118 G CA -0.497 44.406 45.100 -0.329 0.000 0.987 118 G HN 0.570 nan 8.290 nan 0.000 0.495 119 L N 1.782 122.163 121.223 -1.403 0.000 2.298 119 L HA 0.800 5.139 4.340 -0.001 0.000 0.284 119 L C -1.483 174.807 176.870 -0.966 0.000 1.013 119 L CA -0.941 53.181 54.840 -1.197 0.000 0.824 119 L CB 0.449 41.577 42.059 -1.551 0.000 1.221 119 L HN 0.351 nan 8.230 nan 0.000 0.418 120 F N 2.978 122.837 119.950 -0.151 0.000 2.480 120 F HA 0.831 5.358 4.527 -0.001 0.000 0.329 120 F C 0.928 176.915 175.800 0.311 0.000 1.091 120 F CA -0.543 57.471 58.000 0.024 0.000 0.972 120 F CB 2.095 41.013 39.000 -0.137 0.000 1.150 120 F HN 0.565 nan 8.300 nan 0.000 0.467 121 G N 1.306 110.471 108.800 0.607 0.000 2.481 121 G HA2 0.412 4.372 3.960 -0.001 0.000 0.315 121 G HA3 0.412 4.372 3.960 -0.001 0.000 0.315 121 G C 0.228 175.415 174.900 0.478 0.000 1.231 121 G CA -0.702 44.728 45.100 0.549 0.000 0.968 121 G HN 0.456 nan 8.290 nan 0.000 0.482 122 R N 0.094 120.662 120.500 0.113 0.000 2.092 122 R HA 0.033 4.373 4.340 -0.001 0.000 0.231 122 R C 0.870 177.209 176.300 0.064 0.000 1.119 122 R CA 0.885 56.869 56.100 -0.194 0.000 0.970 122 R CB -0.092 30.014 30.300 -0.323 0.000 0.864 122 R HN 0.683 nan 8.270 nan 0.000 0.440 123 E N -0.443 119.779 120.200 0.038 0.000 2.302 123 E HA 0.160 4.510 4.350 -0.001 0.000 0.255 123 E C -1.941 174.494 176.600 -0.276 0.000 1.099 123 E CA -1.985 54.354 56.400 -0.102 0.000 0.929 123 E CB 0.658 30.314 29.700 -0.073 0.000 1.203 123 E HN -0.162 nan 8.360 nan 0.000 0.459 124 P HA -0.008 nan 4.420 nan 0.000 0.239 124 P C -0.695 176.544 177.300 -0.101 0.000 1.184 124 P CA 1.084 63.930 63.100 -0.425 0.000 0.760 124 P CB 0.305 31.796 31.700 -0.347 0.000 0.884 125 D N -2.098 118.269 120.400 -0.055 0.000 2.615 125 D HA 0.478 5.118 4.640 -0.001 0.000 0.267 125 D C -1.281 175.031 176.300 0.021 0.000 1.236 125 D CA -0.514 53.483 54.000 -0.004 0.000 0.839 125 D CB 1.077 41.870 40.800 -0.012 0.000 1.380 125 D HN -0.251 nan 8.370 nan 0.000 0.433 126 L N 0.239 121.477 121.223 0.024 0.000 2.303 126 L HA 0.519 4.859 4.340 -0.001 0.000 0.256 126 L C 0.254 177.137 176.870 0.022 0.000 1.034 126 L CA -0.987 53.878 54.840 0.041 0.000 0.832 126 L CB 1.960 44.048 42.059 0.049 0.000 1.403 126 L HN 0.516 nan 8.230 nan 0.000 0.419 127 S N -0.942 114.775 115.700 0.027 0.000 2.584 127 S HA 0.046 4.515 4.470 -0.001 0.000 0.270 127 S C 1.132 175.734 174.600 0.003 0.000 1.346 127 S CA -0.012 58.197 58.200 0.016 0.000 1.018 127 S CB 1.289 64.503 63.200 0.023 0.000 0.899 127 S HN 0.744 nan 8.310 nan 0.000 0.542 128 S N 0.743 116.445 115.700 0.004 0.000 2.399 128 S HA -0.162 4.308 4.470 -0.001 0.000 0.231 128 S C 1.044 175.641 174.600 -0.005 0.000 1.022 128 S CA 1.277 59.478 58.200 0.001 0.000 0.983 128 S CB -0.794 62.409 63.200 0.004 0.000 0.803 128 S HN 0.766 nan 8.310 nan 0.000 0.480 129 D N 1.823 122.219 120.400 -0.007 0.000 2.117 129 D HA 0.055 4.694 4.640 -0.001 0.000 0.197 129 D C 1.823 178.095 176.300 -0.047 0.000 0.987 129 D CA 1.047 55.037 54.000 -0.017 0.000 0.829 129 D CB -0.395 40.400 40.800 -0.008 0.000 0.961 129 D HN 0.459 nan 8.370 nan 0.000 0.460 130 I N 0.575 121.106 120.570 -0.065 0.000 2.394 130 I HA -0.204 3.966 4.170 -0.001 0.000 0.251 130 I C 2.145 178.202 176.117 -0.100 0.000 1.136 130 I CA 0.936 62.142 61.300 -0.157 0.000 1.425 130 I CB -0.005 37.895 38.000 -0.165 0.000 1.079 130 I HN -0.060 nan 8.210 nan 0.000 0.425 131 K N 0.285 120.665 120.400 -0.035 0.000 2.097 131 K HA -0.233 4.087 4.320 -0.001 0.000 0.206 131 K C 2.027 178.665 176.600 0.063 0.000 1.049 131 K CA 1.362 57.663 56.287 0.024 0.000 0.933 131 K CB -0.079 32.431 32.500 0.016 0.000 0.717 131 K HN 0.133 nan 8.250 nan 0.000 0.442 132 E N 1.423 121.631 120.200 0.014 0.000 2.072 132 E HA -0.118 4.231 4.350 -0.001 0.000 0.190 132 E C 1.776 178.370 176.600 -0.011 0.000 0.982 132 E CA 1.291 57.693 56.400 0.004 0.000 0.803 132 E CB 0.088 29.782 29.700 -0.009 0.000 0.755 132 E HN 0.128 nan 8.360 nan 0.000 0.453 133 R N -0.773 119.706 120.500 -0.036 0.000 2.105 133 R HA -0.136 4.203 4.340 -0.001 0.000 0.239 133 R C 2.274 178.561 176.300 -0.022 0.000 1.135 133 R CA 1.430 57.494 56.100 -0.059 0.000 0.967 133 R CB -0.563 29.653 30.300 -0.141 0.000 0.861 133 R HN 0.252 nan 8.270 nan 0.000 0.442 134 F N 1.399 121.265 119.950 -0.141 0.000 2.146 134 F HA -0.103 4.423 4.527 -0.000 0.000 0.298 134 F C 2.276 178.043 175.800 -0.056 0.000 1.096 134 F CA 1.189 59.127 58.000 -0.104 0.000 1.275 134 F CB -0.412 38.518 39.000 -0.118 0.000 1.008 134 F HN -0.030 nan 8.300 nan 0.000 0.480 135 A N 0.033 122.789 122.820 -0.107 0.000 1.933 135 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 135 A C 2.136 179.616 177.584 -0.173 0.000 1.175 135 A CA 1.622 53.559 52.037 -0.167 0.000 0.628 135 A CB -0.677 18.296 19.000 -0.045 0.000 0.814 135 A HN 0.501 nan 8.150 nan 0.000 0.444 136 Q N -0.965 118.765 119.800 -0.118 0.000 2.119 136 Q HA -0.131 4.209 4.340 -0.001 0.000 0.201 136 Q C 2.099 178.034 176.000 -0.108 0.000 0.972 136 Q CA 1.331 57.078 55.803 -0.093 0.000 0.847 136 Q CB -0.597 28.105 28.738 -0.060 0.000 0.903 136 Q HN 0.607 nan 8.270 nan 0.000 0.433 137 L N 0.306 121.447 121.223 -0.138 0.000 2.056 137 L HA -0.128 4.212 4.340 -0.001 0.000 0.207 137 L C 2.279 179.105 176.870 -0.074 0.000 1.078 137 L CA 1.520 56.311 54.840 -0.082 0.000 0.749 137 L CB -0.616 41.402 42.059 -0.069 0.000 0.901 137 L HN 0.158 nan 8.230 nan 0.000 0.433 138 C N -0.334 118.785 119.300 -0.302 0.000 2.429 138 C HA -0.174 4.286 4.460 -0.001 0.000 0.277 138 C C 2.708 177.650 174.990 -0.080 0.000 1.262 138 C CA 1.115 59.987 59.018 -0.242 0.000 1.733 138 C CB -0.912 26.581 27.740 -0.411 0.000 2.010 138 C HN 0.681 nan 8.230 nan 0.000 0.483 139 E N 0.977 121.116 120.200 -0.101 0.000 2.118 139 E HA -0.234 4.116 4.350 -0.001 0.000 0.195 139 E C 1.790 178.347 176.600 -0.071 0.000 0.992 139 E CA 1.259 57.618 56.400 -0.069 0.000 0.804 139 E CB -0.137 29.520 29.700 -0.071 0.000 0.741 139 E HN 0.662 nan 8.360 nan 0.000 0.458 140 E N -0.747 119.398 120.200 -0.093 0.000 2.338 140 E HA -0.122 4.227 4.350 -0.001 0.000 0.197 140 E C 1.140 177.537 176.600 -0.339 0.000 1.007 140 E CA 0.488 56.774 56.400 -0.190 0.000 0.849 140 E CB 0.063 29.636 29.700 -0.212 0.000 0.774 140 E HN 0.431 nan 8.360 nan 0.000 0.506 141 H N -0.902 118.119 119.070 -0.082 0.000 2.542 141 H HA 0.180 4.736 4.556 -0.000 0.000 0.283 141 H C 0.987 176.300 175.328 -0.025 0.000 1.059 141 H CA 0.578 56.592 56.048 -0.057 0.000 1.162 141 H CB 1.142 30.886 29.762 -0.030 0.000 1.539 141 H HN 0.269 nan 8.280 nan 0.000 0.543 142 G N 1.783 110.595 108.800 0.020 0.000 2.160 142 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.244 142 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.244 142 G C 0.079 174.993 174.900 0.022 0.000 1.022 142 G CA 0.031 45.139 45.100 0.013 0.000 0.741 142 G HN 0.349 nan 8.290 nan 0.000 0.508 143 I N 0.919 121.500 120.570 0.018 0.000 2.330 143 I HA 0.368 4.538 4.170 -0.001 0.000 0.289 143 I C 1.004 177.105 176.117 -0.026 0.000 1.001 143 I CA -0.950 60.350 61.300 0.001 0.000 1.193 143 I CB 1.179 39.178 38.000 -0.003 0.000 1.345 143 I HN -0.028 nan 8.210 nan 0.000 0.461 144 L N 6.311 127.523 121.223 -0.019 0.000 2.483 144 L HA 0.173 4.513 4.340 -0.001 0.000 0.276 144 L C 1.711 178.565 176.870 -0.026 0.000 1.213 144 L CA 0.039 54.865 54.840 -0.023 0.000 0.843 144 L CB 0.328 42.378 42.059 -0.015 0.000 1.107 144 L HN 0.624 nan 8.230 nan 0.000 0.487 145 R N 1.057 121.541 120.500 -0.027 0.000 2.127 145 R HA -0.191 4.149 4.340 -0.001 0.000 0.238 145 R C 1.831 178.127 176.300 -0.007 0.000 1.134 145 R CA 1.759 57.847 56.100 -0.020 0.000 0.975 145 R CB -0.139 30.152 30.300 -0.016 0.000 0.865 145 R HN 0.745 nan 8.270 nan 0.000 0.447 146 E N -0.007 120.188 120.200 -0.008 0.000 2.409 146 E HA -0.162 4.188 4.350 -0.001 0.000 0.198 146 E C 0.444 177.042 176.600 -0.003 0.000 1.024 146 E CA 1.067 57.465 56.400 -0.004 0.000 0.861 146 E CB -0.175 29.522 29.700 -0.005 0.000 0.788 146 E HN 0.463 nan 8.360 nan 0.000 0.521 147 N N 0.450 119.147 118.700 -0.006 0.000 2.251 147 N HA 0.240 4.980 4.740 -0.001 0.000 0.217 147 N C -0.618 174.897 175.510 0.007 0.000 1.124 147 N CA -0.263 52.784 53.050 -0.005 0.000 0.843 147 N CB 0.579 39.059 38.487 -0.011 0.000 1.024 147 N HN 0.115 nan 8.380 nan 0.000 0.501 148 I N 1.837 122.417 120.570 0.017 0.000 2.339 148 I HA 0.353 4.523 4.170 -0.001 0.000 0.290 148 I C -0.590 175.555 176.117 0.048 0.000 0.994 148 I CA -0.548 60.783 61.300 0.051 0.000 1.191 148 I CB 1.546 39.580 38.000 0.056 0.000 1.343 148 I HN -0.139 nan 8.210 nan 0.000 0.458 149 I N 5.178 125.777 120.570 0.047 0.000 2.382 149 I HA 0.221 4.391 4.170 -0.001 0.000 0.286 149 I C -0.370 175.758 176.117 0.018 0.000 1.002 149 I CA -0.602 60.714 61.300 0.027 0.000 1.135 149 I CB 1.667 39.676 38.000 0.015 0.000 1.288 149 I HN 0.491 nan 8.210 nan 0.000 0.448 150 D N 7.237 127.651 120.400 0.023 0.000 2.317 150 D HA 0.214 4.854 4.640 -0.001 0.000 0.252 150 D C 0.230 176.550 176.300 0.033 0.000 1.174 150 D CA 0.130 54.138 54.000 0.013 0.000 0.866 150 D CB 1.362 42.173 40.800 0.019 0.000 1.127 150 D HN 0.492 nan 8.370 nan 0.000 0.467 151 L N 3.039 124.284 121.223 0.038 0.000 2.857 151 L HA 0.019 4.359 4.340 -0.001 0.000 0.249 151 L C 2.102 179.068 176.870 0.161 0.000 1.172 151 L CA -0.122 54.794 54.840 0.127 0.000 0.980 151 L CB 0.156 42.302 42.059 0.145 0.000 1.299 151 L HN 0.341 nan 8.230 nan 0.000 0.535 152 S N -1.077 114.675 115.700 0.087 0.000 2.469 152 S HA -0.083 4.387 4.470 -0.001 0.000 0.238 152 S C 1.234 175.875 174.600 0.068 0.000 0.998 152 S CA 0.830 59.075 58.200 0.075 0.000 0.957 152 S CB -0.214 63.006 63.200 0.033 0.000 0.764 152 S HN 0.462 nan 8.310 nan 0.000 0.514 153 N N 1.013 119.754 118.700 0.069 0.000 2.238 153 N HA 0.434 5.174 4.740 -0.001 0.000 0.222 153 N C 0.311 175.851 175.510 0.051 0.000 1.133 153 N CA 0.660 53.739 53.050 0.047 0.000 0.854 153 N CB 1.147 39.654 38.487 0.034 0.000 1.041 153 N HN 0.579 nan 8.380 nan 0.000 0.510 154 A N 0.305 123.177 122.820 0.087 0.000 2.622 154 A HA 0.109 4.428 4.320 -0.001 0.000 0.283 154 A C 0.842 178.380 177.584 -0.078 0.000 0.998 154 A CA -0.516 51.552 52.037 0.051 0.000 0.985 154 A CB -0.556 18.529 19.000 0.142 0.000 1.236 154 A HN 0.364 nan 8.150 nan 0.000 0.559 155 N N -0.716 118.002 118.700 0.031 0.000 2.280 155 N HA 0.108 4.848 4.740 -0.001 0.000 0.192 155 N C 0.195 175.720 175.510 0.024 0.000 1.109 155 N CA -0.390 52.674 53.050 0.023 0.000 0.855 155 N CB 0.340 39.073 38.487 0.410 0.000 0.974 155 N HN 0.248 nan 8.380 nan 0.000 0.482 156 R N 0.511 120.996 120.500 -0.025 0.000 2.514 156 R HA 0.404 4.744 4.340 -0.001 0.000 0.301 156 R C -0.411 175.832 176.300 -0.094 0.000 0.962 156 R CA -0.757 55.343 56.100 -0.000 0.000 0.882 156 R CB 1.744 32.049 30.300 0.009 0.000 1.143 156 R HN 0.107 nan 8.270 nan 0.000 0.452 157 c N 0.000 118.508 118.600 -0.153 0.000 2.653 157 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 157 c CA 0.000 56.204 56.329 -0.208 0.000 1.963 157 c CB 0.000 42.316 42.510 -0.323 0.000 2.134 157 c HN 0.000 nan 8.230 nan 0.000 0.568