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 2j7a_1_L DATA FIRST_RESID 14 DATA SEQUENCE KLVLGGATLG VVALATVAFG MKYTDQRPFC TSCHIMNPVG VTHKLSGHAN DATA SEQUENCE ISCNDCHAPH NLLAKLPFKA IAGARDVYMN TLGHPGDLIL AGMETKEVVN DATA SEQUENCE ANCKACHTMT NVEVASMEAK KYCTDCHRNV QHMRMKPIST REVAD 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.598 176.600 -0.003 0.000 0.988 14 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 14 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 15 L N 1.770 122.992 121.223 -0.002 0.000 3.267 15 L HA 0.218 4.558 4.340 -0.000 0.000 0.289 15 L C 0.837 177.705 176.870 -0.002 0.000 1.260 15 L CA -0.102 54.736 54.840 -0.003 0.000 1.034 15 L CB 1.523 43.580 42.059 -0.003 0.000 1.413 15 L HN -0.086 nan 8.230 nan 0.000 0.594 16 V N -1.346 118.567 119.914 -0.002 0.000 3.379 16 V HA 0.030 4.150 4.120 -0.000 0.000 0.249 16 V C 1.683 177.776 176.094 -0.002 0.000 1.184 16 V CA 0.354 62.653 62.300 -0.002 0.000 1.106 16 V CB 0.345 32.167 31.823 -0.001 0.000 0.826 16 V HN 0.315 nan 8.190 nan 0.000 0.465 17 L N 1.242 122.464 121.223 -0.002 0.000 2.645 17 L HA 0.210 4.550 4.340 -0.000 0.000 0.235 17 L C 2.013 178.881 176.870 -0.003 0.000 1.150 17 L CA 0.796 55.635 54.840 -0.002 0.000 0.911 17 L CB -0.312 41.745 42.059 -0.002 0.000 1.077 17 L HN 0.442 nan 8.230 nan 0.000 0.438 18 G N -1.138 107.660 108.800 -0.003 0.000 2.709 18 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.208 18 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.208 18 G C 1.469 176.366 174.900 -0.004 0.000 1.129 18 G CA 0.577 45.674 45.100 -0.004 0.000 0.793 18 G HN 0.402 nan 8.290 nan 0.000 0.524 19 G N 0.914 109.712 108.800 -0.003 0.000 2.430 19 G HA2 0.219 4.179 3.960 -0.000 0.000 0.216 19 G HA3 0.219 4.179 3.960 -0.000 0.000 0.216 19 G C 1.408 176.307 174.900 -0.003 0.000 1.146 19 G CA 1.002 46.100 45.100 -0.003 0.000 0.793 19 G HN 0.573 nan 8.290 nan 0.000 0.537 20 A N 0.154 122.972 122.820 -0.002 0.000 2.648 20 A HA 0.548 4.868 4.320 -0.000 0.000 0.269 20 A C 1.482 179.065 177.584 -0.003 0.000 1.392 20 A CA 0.862 52.898 52.037 -0.002 0.000 1.019 20 A CB -0.231 18.769 19.000 -0.001 0.000 1.009 20 A HN 0.195 nan 8.150 nan 0.000 0.565 21 T N -0.816 113.735 114.554 -0.005 0.000 3.232 21 T HA 0.260 4.610 4.350 -0.000 0.000 0.259 21 T C 0.863 175.558 174.700 -0.008 0.000 0.987 21 T CA -0.036 62.060 62.100 -0.007 0.000 1.096 21 T CB -0.224 68.640 68.868 -0.008 0.000 1.131 21 T HN 0.320 nan 8.240 nan 0.000 0.445 22 L N 0.702 121.920 121.223 -0.008 0.000 2.425 22 L HA 0.416 4.756 4.340 -0.000 0.000 0.225 22 L C 2.121 178.988 176.870 -0.005 0.000 1.222 22 L CA 0.568 55.403 54.840 -0.009 0.000 0.832 22 L CB -0.514 41.540 42.059 -0.008 0.000 1.238 22 L HN 0.577 nan 8.230 nan 0.000 0.533 23 G N -0.737 108.061 108.800 -0.004 0.000 4.300 23 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.222 23 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.222 23 G C 0.973 175.874 174.900 0.001 0.000 1.344 23 G CA 0.635 45.735 45.100 -0.001 0.000 1.014 23 G HN 0.399 nan 8.290 nan 0.000 0.641 24 V N 0.767 120.681 119.914 0.000 0.000 2.287 24 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 24 V C 2.974 179.068 176.094 0.000 0.000 1.053 24 V CA 2.417 64.718 62.300 0.002 0.000 1.027 24 V CB -0.452 31.371 31.823 0.000 0.000 0.646 24 V HN 0.461 nan 8.190 nan 0.000 0.447 25 V N -0.352 119.558 119.914 -0.006 0.000 2.548 25 V HA -0.124 3.996 4.120 -0.000 0.000 0.249 25 V C 2.509 178.596 176.094 -0.012 0.000 1.055 25 V CA 1.583 63.875 62.300 -0.014 0.000 1.065 25 V CB -0.415 31.394 31.823 -0.022 0.000 0.681 25 V HN 0.552 nan 8.190 nan 0.000 0.462 26 A N -0.376 122.440 122.820 -0.006 0.000 1.872 26 A HA -0.145 4.175 4.320 -0.000 0.000 0.214 26 A C 2.125 179.713 177.584 0.007 0.000 1.187 26 A CA 1.879 53.915 52.037 -0.003 0.000 0.614 26 A CB -0.475 18.524 19.000 -0.002 0.000 0.826 26 A HN 0.476 nan 8.150 nan 0.000 0.442 27 L N -0.887 120.342 121.223 0.010 0.000 2.217 27 L HA 0.062 4.402 4.340 -0.000 0.000 0.211 27 L C 2.582 179.470 176.870 0.029 0.000 1.107 27 L CA 1.307 56.157 54.840 0.018 0.000 0.783 27 L CB -0.218 41.850 42.059 0.015 0.000 0.919 27 L HN 0.341 nan 8.230 nan 0.000 0.442 28 A N -1.125 121.711 122.820 0.027 0.000 1.930 28 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 28 A C 2.233 179.859 177.584 0.070 0.000 1.175 28 A CA 2.060 54.125 52.037 0.046 0.000 0.627 28 A CB -0.939 18.078 19.000 0.028 0.000 0.815 28 A HN 0.445 nan 8.150 nan 0.000 0.443 29 T N -0.255 114.319 114.554 0.033 0.000 2.777 29 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 29 T C 1.894 176.639 174.700 0.075 0.000 1.040 29 T CA 1.542 63.661 62.100 0.031 0.000 1.141 29 T CB -0.392 68.466 68.868 -0.016 0.000 0.868 29 T HN 0.156 nan 8.240 nan 0.000 0.444 30 V N 1.810 121.755 119.914 0.052 0.000 2.287 30 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 30 V C 2.894 179.026 176.094 0.064 0.000 1.053 30 V CA 1.773 64.102 62.300 0.049 0.000 1.027 30 V CB -1.243 30.599 31.823 0.031 0.000 0.646 30 V HN 0.529 nan 8.190 nan 0.000 0.447 31 A N -0.574 122.289 122.820 0.073 0.000 1.877 31 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 31 A C 2.124 179.761 177.584 0.089 0.000 1.186 31 A CA 2.048 54.124 52.037 0.066 0.000 0.620 31 A CB -0.721 18.316 19.000 0.062 0.000 0.822 31 A HN 0.501 nan 8.150 nan 0.000 0.443 32 F N 1.026 120.975 119.950 -0.002 0.000 2.102 32 F HA -0.005 4.522 4.527 -0.000 0.000 0.298 32 F C 2.366 178.177 175.800 0.018 0.000 1.105 32 F CA 1.597 59.600 58.000 0.005 0.000 1.239 32 F CB -0.678 38.311 39.000 -0.018 0.000 0.991 32 F HN 0.208 nan 8.300 nan 0.000 0.474 33 G N -0.113 108.854 108.800 0.278 0.000 2.432 33 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 33 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 33 G C 1.562 176.484 174.900 0.037 0.000 1.135 33 G CA 0.936 46.133 45.100 0.162 0.000 0.767 33 G HN 0.391 nan 8.290 nan 0.000 0.550 34 M N 0.309 119.918 119.600 0.015 0.000 2.117 34 M HA 0.094 4.574 4.480 -0.000 0.000 0.262 34 M C 2.244 178.507 176.300 -0.061 0.000 1.065 34 M CA 1.732 57.018 55.300 -0.024 0.000 1.114 34 M CB -0.124 32.474 32.600 -0.004 0.000 1.361 34 M HN 0.153 nan 8.290 nan 0.000 0.408 35 K N -1.379 118.971 120.400 -0.085 0.000 2.116 35 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 35 K C 1.933 178.443 176.600 -0.150 0.000 1.052 35 K CA 1.284 57.494 56.287 -0.128 0.000 0.952 35 K CB -0.696 31.698 32.500 -0.178 0.000 0.729 35 K HN 0.481 nan 8.250 nan 0.000 0.446 36 Y N 0.089 120.208 120.300 -0.302 0.000 2.333 36 Y HA -0.169 4.381 4.550 -0.000 0.000 0.290 36 Y C 1.705 177.453 175.900 -0.253 0.000 1.144 36 Y CA 1.710 59.657 58.100 -0.255 0.000 1.228 36 Y CB 0.111 38.468 38.460 -0.171 0.000 0.985 36 Y HN 0.044 nan 8.280 nan 0.000 0.542 37 T N -0.800 113.565 114.554 -0.314 0.000 3.122 37 T HA 0.021 4.371 4.350 -0.000 0.000 0.250 37 T C 0.629 175.147 174.700 -0.304 0.000 1.067 37 T CA 0.573 62.240 62.100 -0.721 0.000 0.966 37 T CB -0.188 68.235 68.868 -0.741 0.000 1.002 37 T HN 0.299 nan 8.240 nan 0.000 0.542 38 D N 0.661 120.975 120.400 -0.144 0.000 2.389 38 D HA 0.173 4.813 4.640 -0.000 0.000 0.206 38 D C 0.672 176.973 176.300 0.001 0.000 1.055 38 D CA 0.308 54.294 54.000 -0.023 0.000 0.856 38 D CB 0.513 41.294 40.800 -0.031 0.000 0.957 38 D HN 0.482 nan 8.370 nan 0.000 0.509 39 Q N 0.062 119.834 119.800 -0.048 0.000 2.215 39 Q HA 0.360 4.700 4.340 -0.000 0.000 0.256 39 Q C 1.051 177.051 176.000 0.001 0.000 0.972 39 Q CA -0.677 55.098 55.803 -0.048 0.000 0.889 39 Q CB 2.425 31.075 28.738 -0.147 0.000 1.281 39 Q HN -0.151 nan 8.270 nan 0.000 0.456 40 R N 1.405 121.924 120.500 0.031 0.000 2.103 40 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 40 R C -0.972 175.342 176.300 0.023 0.000 1.142 40 R CA 1.924 58.059 56.100 0.057 0.000 0.960 40 R CB -0.976 29.428 30.300 0.175 0.000 0.858 40 R HN 0.481 nan 8.270 nan 0.000 0.439 41 P HA -0.163 nan 4.420 nan 0.000 0.215 41 P C 0.987 178.291 177.300 0.007 0.000 1.153 41 P CA 1.135 64.234 63.100 -0.002 0.000 0.853 41 P CB -0.217 31.472 31.700 -0.018 0.000 0.788 42 F N 0.135 119.976 119.950 -0.182 0.000 2.084 42 F HA -0.198 4.329 4.527 0.000 0.000 0.296 42 F C 1.987 177.748 175.800 -0.066 0.000 1.111 42 F CA 1.426 59.352 58.000 -0.123 0.000 1.224 42 F CB -1.005 37.875 39.000 -0.201 0.000 0.991 42 F HN -0.096 nan 8.300 nan 0.000 0.471 43 C N 0.289 119.492 119.300 -0.161 0.000 2.413 43 C HA -0.157 4.303 4.460 -0.000 0.000 0.277 43 C C 2.434 177.276 174.990 -0.247 0.000 1.265 43 C CA 1.692 60.560 59.018 -0.251 0.000 1.752 43 C CB -1.873 25.822 27.740 -0.075 0.000 1.998 43 C HN 0.687 nan 8.230 nan 0.000 0.489 44 T N -0.972 113.491 114.554 -0.152 0.000 3.206 44 T HA 0.063 4.413 4.350 -0.000 0.000 0.253 44 T C 1.298 175.937 174.700 -0.102 0.000 1.042 44 T CA 0.827 62.864 62.100 -0.106 0.000 0.931 44 T CB -0.321 68.525 68.868 -0.038 0.000 1.029 44 T HN 0.608 nan 8.240 nan 0.000 0.564 45 S N -0.166 115.433 115.700 -0.169 0.000 2.489 45 S HA 0.068 4.538 4.470 -0.000 0.000 0.228 45 S C 0.827 175.353 174.600 -0.124 0.000 0.995 45 S CA -0.487 57.637 58.200 -0.126 0.000 0.934 45 S CB -0.841 62.272 63.200 -0.145 0.000 0.771 45 S HN 0.603 nan 8.310 nan 0.000 0.522 46 C N 4.276 123.467 119.300 -0.182 0.000 2.265 46 C HA 0.427 4.887 4.460 -0.000 0.000 0.332 46 C C 1.891 176.776 174.990 -0.176 0.000 1.248 46 C CA -0.785 58.117 59.018 -0.193 0.000 1.727 46 C CB -0.264 27.324 27.740 -0.253 0.000 2.348 46 C HN 0.671 nan 8.230 nan 0.000 0.519 47 H N 1.772 120.798 119.070 -0.073 0.000 2.489 47 H HA -0.134 4.422 4.556 -0.000 0.000 0.295 47 H C 1.746 177.039 175.328 -0.059 0.000 1.082 47 H CA 1.564 57.578 56.048 -0.056 0.000 1.295 47 H CB 0.002 29.739 29.762 -0.041 0.000 1.380 47 H HN 0.766 nan 8.280 nan 0.000 0.548 48 I N 0.399 120.744 120.570 -0.376 0.000 2.676 48 I HA -0.168 4.002 4.170 -0.000 0.000 0.259 48 I C 1.406 177.440 176.117 -0.138 0.000 1.194 48 I CA 0.586 61.752 61.300 -0.222 0.000 1.473 48 I CB 0.049 37.877 38.000 -0.287 0.000 1.096 48 I HN 0.147 nan 8.210 nan 0.000 0.443 49 M N 0.288 119.800 119.600 -0.147 0.000 2.428 49 M HA 0.072 4.552 4.480 -0.000 0.000 0.239 49 M C 1.377 177.621 176.300 -0.093 0.000 1.121 49 M CA 0.446 55.663 55.300 -0.138 0.000 1.019 49 M CB -0.860 31.641 32.600 -0.165 0.000 1.485 49 M HN 0.432 nan 8.290 nan 0.000 0.484 50 N N 0.713 119.385 118.700 -0.047 0.000 2.416 50 N HA -0.034 4.706 4.740 -0.000 0.000 0.177 50 N C -1.451 174.056 175.510 -0.005 0.000 1.036 50 N CA 0.239 53.281 53.050 -0.014 0.000 0.901 50 N CB -1.164 37.329 38.487 0.011 0.000 0.976 50 N HN 0.209 nan 8.380 nan 0.000 0.444 51 P HA -0.099 nan 4.420 nan 0.000 0.217 51 P C 2.108 179.396 177.300 -0.020 0.000 1.150 51 P CA 0.961 64.057 63.100 -0.008 0.000 0.832 51 P CB -0.106 31.585 31.700 -0.015 0.000 0.787 52 V N -2.947 116.898 119.914 -0.114 0.000 2.548 52 V HA 0.005 4.125 4.120 -0.000 0.000 0.249 52 V C 2.279 178.380 176.094 0.011 0.000 1.055 52 V CA 2.082 64.234 62.300 -0.248 0.000 1.065 52 V CB -2.133 29.287 31.823 -0.673 0.000 0.681 52 V HN 0.077 nan 8.190 nan 0.000 0.462 53 G N 0.338 109.149 108.800 0.019 0.000 2.402 53 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.216 53 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.216 53 G C 1.556 176.543 174.900 0.146 0.000 1.162 53 G CA 1.205 46.367 45.100 0.103 0.000 0.777 53 G HN 0.416 nan 8.290 nan 0.000 0.539 54 V N 1.864 121.835 119.914 0.095 0.000 2.295 54 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 54 V C 3.347 179.509 176.094 0.113 0.000 1.049 54 V CA 2.500 64.851 62.300 0.085 0.000 1.024 54 V CB -0.998 30.859 31.823 0.057 0.000 0.648 54 V HN 0.641 nan 8.190 nan 0.000 0.447 55 T N -2.048 112.601 114.554 0.160 0.000 2.857 55 T HA -0.250 4.100 4.350 -0.000 0.000 0.266 55 T C 1.822 176.658 174.700 0.227 0.000 1.048 55 T CA 1.647 63.861 62.100 0.190 0.000 1.139 55 T CB -0.551 68.467 68.868 0.250 0.000 0.874 55 T HN 0.603 nan 8.240 nan 0.000 0.455 56 H N 1.894 121.084 119.070 0.201 0.000 2.290 56 H HA 0.058 4.614 4.556 -0.000 0.000 0.298 56 H C 2.266 177.654 175.328 0.101 0.000 1.087 56 H CA 2.056 58.198 56.048 0.157 0.000 1.291 56 H CB -0.295 29.582 29.762 0.191 0.000 1.369 56 H HN 0.371 nan 8.280 nan 0.000 0.492 57 K N -0.594 119.801 120.400 -0.008 0.000 2.365 57 K HA -0.043 4.277 4.320 -0.000 0.000 0.199 57 K C 0.946 177.513 176.600 -0.056 0.000 1.045 57 K CA 0.526 56.759 56.287 -0.091 0.000 0.962 57 K CB 0.148 32.649 32.500 0.002 0.000 0.759 57 K HN 0.225 nan 8.250 nan 0.000 0.469 58 L N 0.497 121.715 121.223 -0.009 0.000 2.607 58 L HA 0.101 4.441 4.340 -0.000 0.000 0.228 58 L C 0.702 177.566 176.870 -0.009 0.000 1.123 58 L CA 0.456 55.295 54.840 -0.001 0.000 0.890 58 L CB 0.114 42.188 42.059 0.025 0.000 1.103 58 L HN 0.072 nan 8.230 nan 0.000 0.468 59 S N -2.466 113.222 115.700 -0.019 0.000 2.747 59 S HA 0.543 5.013 4.470 -0.000 0.000 0.300 59 S C 1.430 175.999 174.600 -0.051 0.000 1.121 59 S CA -0.130 58.067 58.200 -0.006 0.000 0.995 59 S CB 1.174 64.407 63.200 0.055 0.000 1.113 59 S HN 0.112 nan 8.310 nan 0.000 0.547 60 G N -0.422 108.332 108.800 -0.077 0.000 2.485 60 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.221 60 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.221 60 G C 0.724 175.457 174.900 -0.279 0.000 1.115 60 G CA 0.920 45.901 45.100 -0.198 0.000 0.751 60 G HN 0.907 nan 8.290 nan 0.000 0.567 61 H N -0.516 118.533 119.070 -0.034 0.000 2.505 61 H HA 0.525 5.081 4.556 0.000 0.000 0.289 61 H C 2.206 177.462 175.328 -0.120 0.000 1.052 61 H CA 0.139 56.182 56.048 -0.008 0.000 1.156 61 H CB 0.598 30.401 29.762 0.068 0.000 1.507 61 H HN 0.322 nan 8.280 nan 0.000 0.548 62 A N 0.774 123.488 122.820 -0.175 0.000 2.024 62 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 62 A C 1.619 179.049 177.584 -0.257 0.000 1.164 62 A CA 1.467 53.252 52.037 -0.420 0.000 0.643 62 A CB -0.025 18.832 19.000 -0.238 0.000 0.806 62 A HN 0.327 nan 8.150 nan 0.000 0.451 63 N N -0.384 118.267 118.700 -0.081 0.000 2.235 63 N HA 0.206 4.946 4.740 -0.000 0.000 0.209 63 N C 0.100 175.638 175.510 0.047 0.000 1.122 63 N CA 0.115 53.156 53.050 -0.014 0.000 0.845 63 N CB 0.067 38.542 38.487 -0.021 0.000 1.004 63 N HN 0.774 nan 8.380 nan 0.000 0.499 64 I N -1.770 118.872 120.570 0.120 0.000 2.607 64 I HA 0.511 4.681 4.170 -0.000 0.000 0.305 64 I C 0.627 176.885 176.117 0.235 0.000 0.995 64 I CA -1.023 60.368 61.300 0.152 0.000 1.148 64 I CB 1.646 39.738 38.000 0.153 0.000 1.323 64 I HN -0.131 nan 8.210 nan 0.000 0.461 65 S N 3.353 119.127 115.700 0.125 0.000 2.593 65 S HA 0.135 4.605 4.470 -0.000 0.000 0.269 65 S C 1.154 175.774 174.600 0.033 0.000 1.334 65 S CA -0.544 57.710 58.200 0.091 0.000 1.015 65 S CB 1.114 64.329 63.200 0.025 0.000 0.912 65 S HN 0.900 nan 8.310 nan 0.000 0.541 66 C N 1.529 120.798 119.300 -0.052 0.000 2.398 66 C HA -0.093 4.367 4.460 -0.000 0.000 0.276 66 C C 2.481 177.528 174.990 0.096 0.000 1.222 66 C CA 0.955 59.946 59.018 -0.046 0.000 1.746 66 C CB -1.743 25.987 27.740 -0.017 0.000 2.039 66 C HN 0.896 nan 8.230 nan 0.000 0.470 67 N N 0.647 119.402 118.700 0.092 0.000 2.467 67 N HA -0.036 4.704 4.740 -0.000 0.000 0.184 67 N C 1.019 176.590 175.510 0.103 0.000 1.106 67 N CA 0.579 53.701 53.050 0.119 0.000 0.892 67 N CB -0.505 38.048 38.487 0.110 0.000 0.969 67 N HN 0.502 nan 8.380 nan 0.000 0.454 68 D N -0.431 120.018 120.400 0.083 0.000 2.182 68 D HA -0.069 4.571 4.640 -0.000 0.000 0.201 68 D C 1.434 177.837 176.300 0.171 0.000 0.986 68 D CA 0.804 54.890 54.000 0.142 0.000 0.847 68 D CB 0.111 40.944 40.800 0.056 0.000 0.942 68 D HN 0.259 nan 8.370 nan 0.000 0.467 69 C N -1.026 118.258 119.300 -0.028 0.000 2.535 69 C HA 0.096 4.556 4.460 -0.000 0.000 0.310 69 C C 2.170 176.993 174.990 -0.278 0.000 1.344 69 C CA -0.186 58.706 59.018 -0.210 0.000 1.831 69 C CB -0.477 27.035 27.740 -0.381 0.000 2.284 69 C HN 0.407 nan 8.230 nan 0.000 0.523 70 H N 0.477 119.526 119.070 -0.035 0.000 2.548 70 H HA 0.405 4.961 4.556 0.000 0.000 0.265 70 H C 0.764 176.060 175.328 -0.054 0.000 0.969 70 H CA 1.014 57.056 56.048 -0.010 0.000 1.155 70 H CB 0.219 30.013 29.762 0.054 0.000 1.394 70 H HN 0.467 nan 8.280 nan 0.000 0.570 71 A N 1.050 123.833 122.820 -0.061 0.000 2.469 71 A HA 0.563 4.883 4.320 -0.000 0.000 0.299 71 A C -2.630 174.735 177.584 -0.366 0.000 1.098 71 A CA -1.735 50.100 52.037 -0.336 0.000 0.737 71 A CB 1.519 20.520 19.000 0.001 0.000 1.312 71 A HN -0.145 nan 8.150 nan 0.000 0.414 72 P HA 0.201 nan 4.420 nan 0.000 0.269 72 P C 0.037 177.282 177.300 -0.092 0.000 1.209 72 P CA 0.275 63.183 63.100 -0.321 0.000 0.776 72 P CB 0.240 31.781 31.700 -0.266 0.000 0.876 73 H N -0.812 118.195 119.070 -0.105 0.000 2.482 73 H HA 0.007 4.563 4.556 0.000 0.000 0.286 73 H C 1.040 176.339 175.328 -0.048 0.000 1.017 73 H CA -0.155 55.852 56.048 -0.069 0.000 1.322 73 H CB 0.232 29.957 29.762 -0.062 0.000 1.426 73 H HN 0.451 nan 8.280 nan 0.000 0.546 74 N N 1.675 120.415 118.700 0.066 0.000 2.447 74 N HA -0.101 4.639 4.740 -0.000 0.000 0.263 74 N C 0.992 176.519 175.510 0.028 0.000 1.226 74 N CA -0.100 52.969 53.050 0.032 0.000 0.906 74 N CB 1.076 39.567 38.487 0.007 0.000 1.060 74 N HN 0.184 nan 8.380 nan 0.000 0.468 75 L N 5.162 126.400 121.223 0.026 0.000 2.083 75 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 75 L C 2.037 178.925 176.870 0.029 0.000 1.083 75 L CA 1.566 56.421 54.840 0.025 0.000 0.752 75 L CB -0.128 41.942 42.059 0.018 0.000 0.899 75 L HN 0.674 nan 8.230 nan 0.000 0.433 76 L N -1.522 119.717 121.223 0.026 0.000 2.395 76 L HA 0.016 4.356 4.340 -0.000 0.000 0.218 76 L C 2.244 179.137 176.870 0.038 0.000 1.130 76 L CA 0.647 55.504 54.840 0.028 0.000 0.826 76 L CB -0.649 41.423 42.059 0.021 0.000 0.941 76 L HN 0.273 nan 8.230 nan 0.000 0.451 77 A N -0.421 122.421 122.820 0.037 0.000 2.115 77 A HA -0.033 4.287 4.320 -0.000 0.000 0.211 77 A C 2.324 179.958 177.584 0.084 0.000 1.169 77 A CA 0.334 52.400 52.037 0.049 0.000 0.787 77 A CB 0.027 19.035 19.000 0.013 0.000 0.858 77 A HN 0.199 nan 8.150 nan 0.000 0.474 78 K N 0.175 120.615 120.400 0.066 0.000 2.044 78 K HA 0.027 4.347 4.320 -0.000 0.000 0.204 78 K C 1.751 178.436 176.600 0.142 0.000 1.049 78 K CA 1.012 57.355 56.287 0.093 0.000 0.945 78 K CB -0.292 32.243 32.500 0.058 0.000 0.724 78 K HN 0.436 nan 8.250 nan 0.000 0.440 79 L N 1.373 122.652 121.223 0.093 0.000 1.989 79 L HA -0.152 4.188 4.340 -0.000 0.000 0.211 79 L C -0.659 176.263 176.870 0.085 0.000 1.071 79 L CA 1.283 56.169 54.840 0.077 0.000 0.749 79 L CB -1.684 40.405 42.059 0.050 0.000 0.890 79 L HN 0.226 nan 8.230 nan 0.000 0.431 80 P HA -0.246 nan 4.420 nan 0.000 0.216 80 P C 1.718 179.074 177.300 0.094 0.000 1.150 80 P CA 1.639 64.784 63.100 0.075 0.000 0.837 80 P CB -0.160 31.583 31.700 0.073 0.000 0.786 81 F N 1.461 121.420 119.950 0.014 0.000 2.134 81 F HA -0.117 4.410 4.527 0.000 0.000 0.299 81 F C 2.144 177.956 175.800 0.021 0.000 1.097 81 F CA 1.690 59.699 58.000 0.016 0.000 1.264 81 F CB -0.320 38.692 39.000 0.018 0.000 1.001 81 F HN -0.230 nan 8.300 nan 0.000 0.479 82 K N -0.030 120.489 120.400 0.198 0.000 2.103 82 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 82 K C 2.299 178.908 176.600 0.016 0.000 1.052 82 K CA 0.985 57.342 56.287 0.117 0.000 0.945 82 K CB -0.435 32.146 32.500 0.135 0.000 0.722 82 K HN 0.317 nan 8.250 nan 0.000 0.443 83 A N 1.409 124.236 122.820 0.011 0.000 1.877 83 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 83 A C 2.132 179.688 177.584 -0.048 0.000 1.186 83 A CA 1.370 53.404 52.037 -0.005 0.000 0.620 83 A CB -0.607 18.395 19.000 0.004 0.000 0.822 83 A HN 0.158 nan 8.150 nan 0.000 0.443 84 I N -0.288 120.222 120.570 -0.099 0.000 2.179 84 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 84 I C 2.941 178.944 176.117 -0.191 0.000 1.088 84 I CA 1.187 62.399 61.300 -0.147 0.000 1.357 84 I CB -0.300 37.591 38.000 -0.181 0.000 1.051 84 I HN 0.343 nan 8.210 nan 0.000 0.409 85 A N 0.677 123.319 122.820 -0.297 0.000 1.969 85 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 85 A C 2.405 179.919 177.584 -0.118 0.000 1.169 85 A CA 1.625 53.496 52.037 -0.276 0.000 0.635 85 A CB -1.299 17.440 19.000 -0.435 0.000 0.810 85 A HN 0.466 nan 8.150 nan 0.000 0.445 86 G N -0.464 108.302 108.800 -0.058 0.000 2.408 86 G HA2 0.056 4.016 3.960 -0.000 0.000 0.217 86 G HA3 0.056 4.016 3.960 -0.000 0.000 0.217 86 G C 1.698 176.603 174.900 0.008 0.000 1.150 86 G CA 1.300 46.410 45.100 0.016 0.000 0.776 86 G HN 0.715 nan 8.290 nan 0.000 0.542 87 A N 1.414 124.225 122.820 -0.016 0.000 1.858 87 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 87 A C 2.448 180.036 177.584 0.008 0.000 1.190 87 A CA 1.706 53.740 52.037 -0.006 0.000 0.617 87 A CB -0.456 18.523 19.000 -0.035 0.000 0.827 87 A HN 0.368 nan 8.150 nan 0.000 0.443 88 R N -0.230 120.250 120.500 -0.034 0.000 2.103 88 R HA -0.154 4.186 4.340 -0.000 0.000 0.242 88 R C 1.617 177.946 176.300 0.048 0.000 1.142 88 R CA 1.583 57.676 56.100 -0.011 0.000 0.960 88 R CB -0.601 29.662 30.300 -0.061 0.000 0.858 88 R HN 0.479 nan 8.270 nan 0.000 0.439 89 D N 0.307 120.706 120.400 -0.002 0.000 2.103 89 D HA -0.083 4.557 4.640 -0.000 0.000 0.199 89 D C 2.108 178.395 176.300 -0.021 0.000 0.978 89 D CA 0.915 54.899 54.000 -0.025 0.000 0.829 89 D CB -0.333 40.432 40.800 -0.058 0.000 0.981 89 D HN -0.033 nan 8.370 nan 0.000 0.464 90 V N 0.811 120.726 119.914 0.000 0.000 2.287 90 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 90 V C 2.214 178.314 176.094 0.010 0.000 1.053 90 V CA 1.639 63.938 62.300 -0.002 0.000 1.027 90 V CB -0.727 31.109 31.823 0.023 0.000 0.646 90 V HN 0.201 nan 8.190 nan 0.000 0.447 91 Y N -0.043 120.220 120.300 -0.062 0.000 2.053 91 Y HA -0.317 4.233 4.550 -0.000 0.000 0.277 91 Y C 2.576 178.424 175.900 -0.088 0.000 1.159 91 Y CA 2.212 60.272 58.100 -0.067 0.000 1.125 91 Y CB -0.201 38.223 38.460 -0.059 0.000 0.969 91 Y HN 0.105 nan 8.280 nan 0.000 0.492 92 M N 0.134 119.748 119.600 0.023 0.000 2.358 92 M HA -0.177 4.303 4.480 -0.000 0.000 0.264 92 M C 1.681 177.878 176.300 -0.171 0.000 1.064 92 M CA 1.355 56.602 55.300 -0.088 0.000 1.093 92 M CB -1.401 31.206 32.600 0.012 0.000 1.401 92 M HN 0.399 nan 8.290 nan 0.000 0.440 93 N N -0.078 118.531 118.700 -0.153 0.000 2.416 93 N HA -0.079 4.661 4.740 -0.000 0.000 0.177 93 N C 1.529 176.934 175.510 -0.175 0.000 1.036 93 N CA 1.689 54.642 53.050 -0.162 0.000 0.901 93 N CB 0.308 38.706 38.487 -0.147 0.000 0.976 93 N HN 0.477 nan 8.380 nan 0.000 0.444 94 T N -3.082 111.342 114.554 -0.217 0.000 3.114 94 T HA 0.208 4.558 4.350 -0.000 0.000 0.240 94 T C 1.673 176.190 174.700 -0.306 0.000 0.983 94 T CA 0.012 61.987 62.100 -0.209 0.000 1.151 94 T CB -0.263 68.514 68.868 -0.151 0.000 0.974 94 T HN 0.007 nan 8.240 nan 0.000 0.442 95 L N 1.008 121.936 121.223 -0.492 0.000 2.425 95 L HA 0.451 4.791 4.340 -0.000 0.000 0.215 95 L C 1.770 178.187 176.870 -0.755 0.000 1.065 95 L CA 0.096 54.576 54.840 -0.601 0.000 0.842 95 L CB -0.292 41.344 42.059 -0.704 0.000 1.033 95 L HN 0.444 nan 8.230 nan 0.000 0.474 96 G N -1.268 107.038 108.800 -0.823 0.000 2.580 96 G HA2 0.247 4.207 3.960 -0.000 0.000 0.278 96 G HA3 0.247 4.207 3.960 -0.000 0.000 0.278 96 G C -0.799 173.738 174.900 -0.604 0.000 1.212 96 G CA -0.315 44.443 45.100 -0.569 0.000 0.939 96 G HN 0.185 nan 8.290 nan 0.000 0.513 97 H N 0.722 119.753 119.070 -0.065 0.000 2.792 97 H HA 0.277 4.833 4.556 0.000 0.000 0.298 97 H C -2.105 173.207 175.328 -0.027 0.000 1.042 97 H CA -1.181 54.840 56.048 -0.044 0.000 1.300 97 H CB 1.106 30.850 29.762 -0.030 0.000 1.431 97 H HN 0.271 nan 8.280 nan 0.000 0.496 98 P HA 0.147 nan 4.420 nan 0.000 0.275 98 P C 0.908 178.228 177.300 0.033 0.000 1.227 98 P CA -0.344 62.768 63.100 0.020 0.000 0.781 98 P CB 1.042 32.730 31.700 -0.020 0.000 0.906 99 G N 1.262 110.077 108.800 0.025 0.000 2.631 99 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.271 99 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.271 99 G C 0.386 175.293 174.900 0.011 0.000 1.302 99 G CA -0.342 44.769 45.100 0.019 0.000 1.002 99 G HN 0.398 nan 8.290 nan 0.000 0.519 100 D N -1.005 119.401 120.400 0.009 0.000 2.224 100 D HA -0.023 4.617 4.640 -0.000 0.000 0.205 100 D C 0.947 177.249 176.300 0.003 0.000 0.965 100 D CA 0.723 54.727 54.000 0.007 0.000 0.852 100 D CB 0.110 40.914 40.800 0.006 0.000 0.947 100 D HN 0.027 nan 8.370 nan 0.000 0.494 101 L N 1.409 122.633 121.223 0.003 0.000 2.262 101 L HA 0.290 4.630 4.340 -0.000 0.000 0.288 101 L C -0.509 176.358 176.870 -0.005 0.000 1.035 101 L CA -0.753 54.087 54.840 0.001 0.000 0.820 101 L CB 1.528 43.590 42.059 0.005 0.000 1.204 101 L HN -0.272 nan 8.230 nan 0.000 0.424 102 I N 5.288 125.849 120.570 -0.015 0.000 2.337 102 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 102 I C -0.119 175.987 176.117 -0.018 0.000 1.046 102 I CA 0.485 61.769 61.300 -0.026 0.000 1.324 102 I CB 0.543 38.513 38.000 -0.050 0.000 1.409 102 I HN 0.341 nan 8.210 nan 0.000 0.494 103 L N 5.682 126.898 121.223 -0.011 0.000 2.381 103 L HA 0.755 5.095 4.340 -0.000 0.000 0.268 103 L C 0.124 176.992 176.870 -0.003 0.000 0.997 103 L CA -1.099 53.740 54.840 -0.002 0.000 0.818 103 L CB 1.865 43.928 42.059 0.005 0.000 1.310 103 L HN 0.601 nan 8.230 nan 0.000 0.416 104 A N 1.260 124.083 122.820 0.005 0.000 2.407 104 A HA 0.602 4.922 4.320 -0.000 0.000 0.248 104 A C 0.477 178.068 177.584 0.011 0.000 1.082 104 A CA 0.277 52.322 52.037 0.013 0.000 0.785 104 A CB 0.474 19.497 19.000 0.037 0.000 1.020 104 A HN 0.811 nan 8.150 nan 0.000 0.489 105 G N -0.039 108.774 108.800 0.021 0.000 2.580 105 G HA2 0.412 4.372 3.960 -0.000 0.000 0.278 105 G HA3 0.412 4.372 3.960 -0.000 0.000 0.278 105 G C 0.873 175.795 174.900 0.036 0.000 1.212 105 G CA -0.622 44.494 45.100 0.026 0.000 0.939 105 G HN 0.579 nan 8.290 nan 0.000 0.513 106 M N -0.448 119.180 119.600 0.046 0.000 2.267 106 M HA -0.077 4.403 4.480 -0.000 0.000 0.263 106 M C 2.176 178.525 176.300 0.081 0.000 1.063 106 M CA 1.245 56.585 55.300 0.067 0.000 1.090 106 M CB -0.796 31.848 32.600 0.073 0.000 1.392 106 M HN 0.870 nan 8.290 nan 0.000 0.422 107 E N -0.185 120.069 120.200 0.089 0.000 2.107 107 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 107 E C 1.870 178.568 176.600 0.163 0.000 0.982 107 E CA 1.843 58.324 56.400 0.134 0.000 0.809 107 E CB 0.056 29.855 29.700 0.165 0.000 0.756 107 E HN 0.495 nan 8.360 nan 0.000 0.459 108 T N -1.080 113.568 114.554 0.156 0.000 2.942 108 T HA -0.054 4.296 4.350 -0.000 0.000 0.265 108 T C 1.712 176.439 174.700 0.045 0.000 1.062 108 T CA 1.091 63.293 62.100 0.169 0.000 1.139 108 T CB -0.186 68.822 68.868 0.234 0.000 0.883 108 T HN 0.083 nan 8.240 nan 0.000 0.468 109 K N 0.513 120.899 120.400 -0.023 0.000 2.113 109 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 109 K C 2.421 178.966 176.600 -0.091 0.000 1.047 109 K CA 1.930 58.099 56.287 -0.196 0.000 0.928 109 K CB -0.140 32.172 32.500 -0.314 0.000 0.716 109 K HN 0.416 nan 8.250 nan 0.000 0.446 110 E N 0.107 120.334 120.200 0.045 0.000 2.170 110 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 110 E C 1.818 178.419 176.600 0.002 0.000 0.981 110 E CA 0.577 57.031 56.400 0.091 0.000 0.830 110 E CB 0.328 30.089 29.700 0.102 0.000 0.775 110 E HN 0.220 nan 8.360 nan 0.000 0.470 111 V N -1.427 118.458 119.914 -0.048 0.000 2.649 111 V HA -0.091 4.029 4.120 -0.000 0.000 0.248 111 V C 1.900 177.884 176.094 -0.182 0.000 1.054 111 V CA 1.125 63.330 62.300 -0.159 0.000 1.073 111 V CB -0.146 31.484 31.823 -0.321 0.000 0.699 111 V HN 0.090 nan 8.190 nan 0.000 0.463 112 V N 1.785 121.608 119.914 -0.151 0.000 2.287 112 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 112 V C 2.649 178.657 176.094 -0.144 0.000 1.053 112 V CA 2.849 65.026 62.300 -0.205 0.000 1.027 112 V CB -1.323 30.352 31.823 -0.246 0.000 0.646 112 V HN 0.698 nan 8.190 nan 0.000 0.447 113 N N 0.311 118.971 118.700 -0.067 0.000 2.188 113 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 113 N C 1.717 177.223 175.510 -0.007 0.000 1.018 113 N CA 1.454 54.516 53.050 0.019 0.000 0.858 113 N CB -0.329 38.271 38.487 0.189 0.000 0.989 113 N HN 0.419 nan 8.380 nan 0.000 0.426 114 A N 0.187 122.979 122.820 -0.046 0.000 1.972 114 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 114 A C 1.913 179.423 177.584 -0.123 0.000 1.169 114 A CA 1.348 53.340 52.037 -0.076 0.000 0.635 114 A CB -0.468 18.469 19.000 -0.105 0.000 0.810 114 A HN 0.334 nan 8.150 nan 0.000 0.446 115 N N -0.377 118.217 118.700 -0.176 0.000 2.354 115 N HA -0.080 4.660 4.740 -0.000 0.000 0.179 115 N C 1.597 177.065 175.510 -0.070 0.000 1.021 115 N CA 1.224 54.150 53.050 -0.206 0.000 0.887 115 N CB -0.691 37.619 38.487 -0.295 0.000 0.974 115 N HN 0.533 nan 8.380 nan 0.000 0.437 116 C N 1.317 120.596 119.300 -0.036 0.000 2.413 116 C HA -0.079 4.381 4.460 -0.000 0.000 0.276 116 C C 2.403 177.445 174.990 0.087 0.000 1.236 116 C CA 0.616 59.666 59.018 0.053 0.000 1.735 116 C CB -0.723 27.042 27.740 0.042 0.000 2.031 116 C HN 0.491 nan 8.230 nan 0.000 0.474 117 K N 1.363 121.785 120.400 0.036 0.000 2.148 117 K HA -0.007 4.313 4.320 -0.000 0.000 0.204 117 K C 2.189 178.798 176.600 0.014 0.000 1.050 117 K CA 1.349 57.657 56.287 0.035 0.000 0.942 117 K CB -0.268 32.242 32.500 0.015 0.000 0.724 117 K HN 0.491 nan 8.250 nan 0.000 0.446 118 A N 0.559 123.375 122.820 -0.008 0.000 1.969 118 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 118 A C 2.092 179.664 177.584 -0.020 0.000 1.169 118 A CA 1.137 53.175 52.037 0.002 0.000 0.635 118 A CB -0.550 18.468 19.000 0.031 0.000 0.810 118 A HN 0.392 nan 8.150 nan 0.000 0.445 119 C N -1.710 117.548 119.300 -0.070 0.000 2.735 119 C HA 0.222 4.682 4.460 -0.000 0.000 0.271 119 C C 1.031 175.751 174.990 -0.450 0.000 1.281 119 C CA -0.017 58.849 59.018 -0.255 0.000 1.719 119 C CB -0.855 26.690 27.740 -0.325 0.000 2.024 119 C HN 0.619 nan 8.230 nan 0.000 0.566 120 H N -0.318 118.758 119.070 0.009 0.000 2.587 120 H HA 0.159 4.715 4.556 -0.000 0.000 0.245 120 H C 1.209 176.538 175.328 0.001 0.000 1.238 120 H CA 0.069 56.117 56.048 -0.001 0.000 0.963 120 H CB 0.046 29.798 29.762 -0.016 0.000 1.904 120 H HN 0.239 nan 8.280 nan 0.000 0.584 121 T N 0.815 115.407 114.554 0.063 0.000 2.777 121 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 121 T C 2.251 176.978 174.700 0.046 0.000 1.040 121 T CA 0.847 62.975 62.100 0.046 0.000 1.141 121 T CB 0.167 69.046 68.868 0.020 0.000 0.868 121 T HN 0.192 nan 8.240 nan 0.000 0.444 122 M N 1.275 120.900 119.600 0.042 0.000 2.175 122 M HA -0.020 4.460 4.480 -0.000 0.000 0.264 122 M C 2.503 178.828 176.300 0.042 0.000 1.063 122 M CA 1.313 56.634 55.300 0.035 0.000 1.119 122 M CB -1.887 30.727 32.600 0.025 0.000 1.377 122 M HN 0.190 nan 8.290 nan 0.000 0.415 123 T N 1.252 115.844 114.554 0.062 0.000 2.803 123 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 123 T C 1.537 176.263 174.700 0.043 0.000 1.052 123 T CA 1.198 63.329 62.100 0.053 0.000 1.136 123 T CB -0.169 68.735 68.868 0.060 0.000 0.864 123 T HN 0.400 nan 8.240 nan 0.000 0.467 124 N N 0.732 119.461 118.700 0.048 0.000 2.205 124 N HA 0.080 4.820 4.740 -0.000 0.000 0.201 124 N C 1.841 177.369 175.510 0.030 0.000 1.128 124 N CA 0.267 53.342 53.050 0.041 0.000 0.867 124 N CB 0.652 39.169 38.487 0.050 0.000 0.996 124 N HN 0.345 nan 8.380 nan 0.000 0.503 125 V N -0.398 119.532 119.914 0.026 0.000 2.568 125 V HA -0.119 4.001 4.120 -0.000 0.000 0.253 125 V C 1.264 177.366 176.094 0.014 0.000 1.072 125 V CA 1.528 63.840 62.300 0.019 0.000 1.084 125 V CB -0.470 31.363 31.823 0.016 0.000 0.676 125 V HN 0.187 nan 8.190 nan 0.000 0.469 126 E N -0.322 119.887 120.200 0.014 0.000 2.501 126 E HA 0.444 4.794 4.350 -0.000 0.000 0.200 126 E C -0.375 176.231 176.600 0.010 0.000 1.016 126 E CA -0.086 56.320 56.400 0.011 0.000 0.921 126 E CB 1.450 31.156 29.700 0.010 0.000 1.034 126 E HN 0.465 nan 8.360 nan 0.000 0.468 127 V N 0.776 120.698 119.914 0.012 0.000 2.925 127 V HA 0.401 4.521 4.120 -0.000 0.000 0.311 127 V C -0.576 175.524 176.094 0.010 0.000 1.104 127 V CA -0.644 61.663 62.300 0.011 0.000 0.954 127 V CB 1.972 33.804 31.823 0.016 0.000 1.022 127 V HN 0.147 nan 8.190 nan 0.000 0.427 128 A N 2.808 125.632 122.820 0.006 0.000 3.019 128 A HA 0.240 4.560 4.320 -0.000 0.000 0.262 128 A C 1.635 179.220 177.584 0.003 0.000 1.509 128 A CA 0.526 52.564 52.037 0.002 0.000 1.159 128 A CB -0.435 18.564 19.000 -0.002 0.000 1.042 128 A HN 0.808 nan 8.150 nan 0.000 0.641 129 S N 0.063 115.770 115.700 0.012 0.000 2.402 129 S HA -0.193 4.277 4.470 -0.000 0.000 0.233 129 S C 1.766 176.373 174.600 0.013 0.000 1.030 129 S CA 1.850 60.062 58.200 0.019 0.000 1.003 129 S CB -0.283 62.939 63.200 0.037 0.000 0.813 129 S HN 0.766 nan 8.310 nan 0.000 0.477 130 M N 0.060 119.662 119.600 0.005 0.000 2.556 130 M HA 0.093 4.573 4.480 -0.000 0.000 0.245 130 M C 1.439 177.722 176.300 -0.029 0.000 1.128 130 M CA 0.574 55.870 55.300 -0.008 0.000 1.069 130 M CB 0.180 32.776 32.600 -0.007 0.000 1.469 130 M HN 0.061 nan 8.290 nan 0.000 0.494 131 E N -0.090 120.096 120.200 -0.023 0.000 2.290 131 E HA 0.149 4.499 4.350 -0.000 0.000 0.197 131 E C 1.859 178.439 176.600 -0.035 0.000 0.948 131 E CA 0.738 57.120 56.400 -0.030 0.000 0.895 131 E CB 0.100 29.787 29.700 -0.020 0.000 0.865 131 E HN 0.398 nan 8.360 nan 0.000 0.486 132 A N 1.594 124.397 122.820 -0.029 0.000 1.862 132 A HA 0.016 4.336 4.320 -0.000 0.000 0.211 132 A C 1.026 178.586 177.584 -0.039 0.000 1.220 132 A CA 0.635 52.654 52.037 -0.030 0.000 0.616 132 A CB 0.035 19.022 19.000 -0.021 0.000 0.878 132 A HN -0.090 nan 8.150 nan 0.000 0.453 133 K N 0.558 120.936 120.400 -0.036 0.000 2.205 133 K HA 0.223 4.543 4.320 -0.000 0.000 0.279 133 K C 0.332 176.877 176.600 -0.092 0.000 1.027 133 K CA -0.235 56.026 56.287 -0.042 0.000 0.932 133 K CB 1.569 34.063 32.500 -0.010 0.000 1.032 133 K HN 0.364 nan 8.250 nan 0.000 0.466 134 K N 1.400 121.697 120.400 -0.172 0.000 2.097 134 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 134 K C -0.197 176.078 176.600 -0.542 0.000 1.049 134 K CA 1.503 57.546 56.287 -0.405 0.000 0.933 134 K CB 0.208 32.368 32.500 -0.566 0.000 0.717 134 K HN 0.482 nan 8.250 nan 0.000 0.442 135 Y N -1.920 118.384 120.300 0.007 0.000 2.499 135 Y HA 0.161 4.711 4.550 -0.000 0.000 0.347 135 Y C 1.181 177.094 175.900 0.022 0.000 0.987 135 Y CA -1.617 56.489 58.100 0.011 0.000 1.044 135 Y CB 1.402 39.868 38.460 0.010 0.000 1.245 135 Y HN -0.118 nan 8.280 nan 0.000 0.461 136 C N -0.280 119.146 119.300 0.210 0.000 2.398 136 C HA -0.205 4.255 4.460 -0.000 0.000 0.276 136 C C 2.514 177.620 174.990 0.192 0.000 1.222 136 C CA 2.099 61.225 59.018 0.179 0.000 1.746 136 C CB -1.280 26.552 27.740 0.153 0.000 2.039 136 C HN 1.036 nan 8.230 nan 0.000 0.470 137 T N -1.357 113.294 114.554 0.162 0.000 3.155 137 T HA -0.093 4.257 4.350 -0.000 0.000 0.264 137 T C 0.824 175.578 174.700 0.090 0.000 1.160 137 T CA 1.284 63.456 62.100 0.119 0.000 1.075 137 T CB -0.470 68.428 68.868 0.049 0.000 0.921 137 T HN 0.424 nan 8.240 nan 0.000 0.533 138 D N 0.350 120.816 120.400 0.109 0.000 2.269 138 D HA 0.044 4.684 4.640 -0.000 0.000 0.208 138 D C 1.805 178.104 176.300 -0.002 0.000 0.963 138 D CA 0.363 54.405 54.000 0.070 0.000 0.864 138 D CB -0.197 40.653 40.800 0.083 0.000 0.936 138 D HN 0.502 nan 8.370 nan 0.000 0.505 139 C N -0.569 118.698 119.300 -0.056 0.000 2.469 139 C HA 0.072 4.532 4.460 -0.000 0.000 0.309 139 C C 1.150 175.972 174.990 -0.279 0.000 1.385 139 C CA -0.215 58.685 59.018 -0.197 0.000 1.890 139 C CB -0.480 27.073 27.740 -0.312 0.000 2.245 139 C HN 0.354 nan 8.230 nan 0.000 0.530 140 H N 1.798 120.873 119.070 0.007 0.000 2.966 140 H HA 0.157 4.713 4.556 0.000 0.000 0.217 140 H C 1.280 176.610 175.328 0.003 0.000 1.906 140 H CA 0.209 56.257 56.048 -0.000 0.000 1.351 140 H CB -0.195 29.560 29.762 -0.010 0.000 1.722 140 H HN 0.510 nan 8.280 nan 0.000 0.562 141 R N 0.600 121.129 120.500 0.049 0.000 2.081 141 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 141 R C 1.517 177.843 176.300 0.044 0.000 1.131 141 R CA 0.900 57.023 56.100 0.039 0.000 0.960 141 R CB 0.197 30.508 30.300 0.019 0.000 0.856 141 R HN 0.357 nan 8.270 nan 0.000 0.436 142 N N 0.305 119.036 118.700 0.051 0.000 2.521 142 N HA -0.047 4.693 4.740 -0.000 0.000 0.188 142 N C 1.337 176.868 175.510 0.034 0.000 1.146 142 N CA 0.462 53.540 53.050 0.045 0.000 0.893 142 N CB 0.368 38.883 38.487 0.046 0.000 0.975 142 N HN 0.044 nan 8.380 nan 0.000 0.451 143 V N 0.833 120.769 119.914 0.038 0.000 2.720 143 V HA -0.160 3.960 4.120 -0.000 0.000 0.256 143 V C 1.520 177.539 176.094 -0.125 0.000 1.082 143 V CA 1.032 63.325 62.300 -0.012 0.000 1.101 143 V CB -0.456 31.368 31.823 0.003 0.000 0.693 143 V HN 0.332 nan 8.190 nan 0.000 0.479 144 Q N 0.535 120.300 119.800 -0.058 0.000 3.004 144 Q HA -0.012 4.328 4.340 -0.000 0.000 0.256 144 Q C 0.030 176.053 176.000 0.039 0.000 1.387 144 Q CA -0.151 55.632 55.803 -0.034 0.000 0.962 144 Q CB -0.719 28.037 28.738 0.029 0.000 1.676 144 Q HN 0.659 nan 8.270 nan 0.000 0.568 145 H N 2.419 121.527 119.070 0.062 0.000 2.636 145 H HA -0.251 4.305 4.556 0.000 0.000 0.312 145 H C 0.093 175.455 175.328 0.056 0.000 1.106 145 H CA 1.299 57.389 56.048 0.070 0.000 1.139 145 H CB -1.481 28.319 29.762 0.064 0.000 1.423 145 H HN 0.821 nan 8.280 nan 0.000 0.407 146 M N -1.397 118.262 119.600 0.099 0.000 2.302 146 M HA -0.316 4.164 4.480 -0.000 0.000 0.200 146 M C 1.665 178.009 176.300 0.073 0.000 0.366 146 M CA 1.623 56.969 55.300 0.077 0.000 0.440 146 M CB -0.769 31.876 32.600 0.076 0.000 1.475 146 M HN 0.589 nan 8.290 nan 0.000 0.905 147 R N -0.703 119.841 120.500 0.073 0.000 2.241 147 R HA -0.076 4.264 4.340 -0.000 0.000 0.224 147 R C 1.351 177.678 176.300 0.044 0.000 1.101 147 R CA 1.337 57.475 56.100 0.063 0.000 0.995 147 R CB -0.049 30.288 30.300 0.062 0.000 0.870 147 R HN 0.474 nan 8.270 nan 0.000 0.463 148 M N 0.817 120.441 119.600 0.039 0.000 2.502 148 M HA 0.195 4.675 4.480 -0.000 0.000 0.243 148 M C 0.184 176.500 176.300 0.027 0.000 1.130 148 M CA 0.342 55.660 55.300 0.029 0.000 1.055 148 M CB 0.001 32.616 32.600 0.024 0.000 1.457 148 M HN 0.030 nan 8.290 nan 0.000 0.488 149 K N 1.284 121.702 120.400 0.031 0.000 2.202 149 K HA 0.242 4.562 4.320 -0.000 0.000 0.264 149 K C -2.213 174.402 176.600 0.025 0.000 1.010 149 K CA -1.542 54.762 56.287 0.028 0.000 0.940 149 K CB 0.007 32.526 32.500 0.032 0.000 0.983 149 K HN -0.074 nan 8.250 nan 0.000 0.475 150 P HA -0.103 nan 4.420 nan 0.000 0.263 150 P C 0.839 178.151 177.300 0.020 0.000 1.175 150 P CA 0.038 63.149 63.100 0.018 0.000 0.761 150 P CB 0.334 32.043 31.700 0.015 0.000 0.794 151 I N 2.186 122.767 120.570 0.018 0.000 2.185 151 I HA -0.280 3.890 4.170 -0.000 0.000 0.246 151 I C 2.019 178.146 176.117 0.017 0.000 1.088 151 I CA 2.500 63.810 61.300 0.018 0.000 1.347 151 I CB -1.809 36.200 38.000 0.015 0.000 1.041 151 I HN 0.410 nan 8.210 nan 0.000 0.415 152 S N -0.065 115.644 115.700 0.015 0.000 2.537 152 S HA -0.122 4.348 4.470 -0.000 0.000 0.240 152 S C 1.769 176.379 174.600 0.016 0.000 0.981 152 S CA 1.265 59.474 58.200 0.014 0.000 0.948 152 S CB -0.994 62.212 63.200 0.011 0.000 0.759 152 S HN 0.656 nan 8.310 nan 0.000 0.531 153 T N -0.472 114.094 114.554 0.020 0.000 3.081 153 T HA 0.213 4.563 4.350 -0.000 0.000 0.255 153 T C 1.562 176.280 174.700 0.029 0.000 1.113 153 T CA -0.078 62.036 62.100 0.023 0.000 1.082 153 T CB -0.138 68.745 68.868 0.024 0.000 0.939 153 T HN 0.649 nan 8.240 nan 0.000 0.506 154 R N -0.259 120.258 120.500 0.029 0.000 2.492 154 R HA 0.464 4.804 4.340 -0.000 0.000 0.219 154 R C 0.299 176.615 176.300 0.026 0.000 0.886 154 R CA -0.211 55.909 56.100 0.034 0.000 1.003 154 R CB 0.756 31.081 30.300 0.041 0.000 1.345 154 R HN 0.336 nan 8.270 nan 0.000 0.631 155 E N 1.485 121.698 120.200 0.021 0.000 2.314 155 E HA 0.393 4.743 4.350 -0.000 0.000 0.272 155 E C -1.391 175.217 176.600 0.013 0.000 0.884 155 E CA -0.829 55.581 56.400 0.017 0.000 0.753 155 E CB 2.745 32.453 29.700 0.015 0.000 1.213 155 E HN 0.036 nan 8.360 nan 0.000 0.432 156 V N -0.254 119.667 119.914 0.012 0.000 3.102 156 V HA 0.908 5.028 4.120 -0.000 0.000 0.312 156 V C -0.121 175.975 176.094 0.003 0.000 1.135 156 V CA -1.077 61.227 62.300 0.006 0.000 1.022 156 V CB 1.426 33.250 31.823 0.003 0.000 1.056 156 V HN 0.805 nan 8.190 nan 0.000 0.436 157 A N 1.485 124.303 122.820 -0.003 0.000 2.483 157 A HA 0.576 4.896 4.320 -0.000 0.000 0.238 157 A C 0.193 177.762 177.584 -0.024 0.000 1.070 157 A CA 0.951 52.983 52.037 -0.009 0.000 0.770 157 A CB -0.793 18.200 19.000 -0.012 0.000 1.008 157 A HN 1.506 nan 8.150 nan 0.000 0.497 158 D N 0.000 120.381 120.400 -0.032 0.000 6.856 158 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 158 D CA 0.000 53.948 54.000 -0.087 0.000 0.868 158 D CB 0.000 40.723 40.800 -0.128 0.000 0.688 158 D HN 0.000 nan 8.370 nan 0.000 0.683