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 1qzu_1_C DATA FIRST_RESID 14 DATA SEQUENCE MERKFHVLVG VTGSVAALKL PLLVSKLLXX XGLEVAVVTT ERAKHFYSPQ DATA SEQUENCE DIPVTLYSDA DEWEMWKSRS DPVLHIDLRR WADLLLVAPL DANTLGKVAS DATA SEQUENCE GIcDNLLTcV MRAWDRSKPL LFCPAMNTAM WEHPITAQQV DQLKAFGYVE DATA SEQUENCE IPXXXXXXXX XXXXXXXXXX VGTIVDKVKE V 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 M HA 0.000 nan 4.480 nan 0.000 0.227 14 M C 0.000 176.249 176.300 -0.085 0.000 1.140 14 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 14 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 15 E N 0.351 120.505 120.200 -0.077 0.000 2.415 15 E HA 0.800 5.150 4.350 0.000 0.000 0.260 15 E C 0.352 176.898 176.600 -0.090 0.000 1.016 15 E CA 1.263 57.609 56.400 -0.089 0.000 0.924 15 E CB 0.195 29.856 29.700 -0.066 0.000 0.961 15 E HN 2.416 nan 8.360 nan 0.000 0.459 16 R N 0.842 121.267 120.500 -0.124 0.000 3.352 16 R HA 0.857 5.197 4.340 0.000 0.000 0.117 16 R C 0.906 177.125 176.300 -0.135 0.000 0.626 16 R CA 0.335 56.368 56.100 -0.112 0.000 0.413 16 R CB -0.617 29.615 30.300 -0.113 0.000 0.924 16 R HN 1.372 nan 8.270 nan 0.000 0.330 17 K N 0.527 120.837 120.400 -0.150 0.000 2.379 17 K HA 0.653 4.973 4.320 0.000 0.000 0.284 17 K C 0.516 176.957 176.600 -0.264 0.000 1.044 17 K CA 0.058 56.265 56.287 -0.133 0.000 0.974 17 K CB -1.299 31.171 32.500 -0.050 0.000 0.962 17 K HN 1.810 nan 8.250 nan 0.000 0.474 18 F N 2.531 122.373 119.950 -0.180 0.000 2.529 18 F HA 0.373 4.900 4.527 0.000 0.000 0.365 18 F C 0.370 176.052 175.800 -0.197 0.000 1.102 18 F CA -0.319 57.554 58.000 -0.212 0.000 1.271 18 F CB -0.157 38.781 39.000 -0.103 0.000 1.120 18 F HN 0.774 nan 8.300 nan 0.000 0.579 19 H N 3.752 122.612 119.070 -0.350 0.000 2.787 19 H HA 0.454 5.010 4.556 0.000 0.000 0.275 19 H C -0.009 175.029 175.328 -0.483 0.000 1.183 19 H CA -0.189 55.434 56.048 -0.710 0.000 1.290 19 H CB 0.849 29.682 29.762 -1.548 0.000 1.438 19 H HN 0.688 nan 8.280 nan 0.000 0.487 20 V N 4.787 124.688 119.914 -0.022 0.000 2.716 20 V HA 0.383 4.503 4.120 0.000 0.000 0.304 20 V C -0.840 175.432 176.094 0.296 0.000 1.053 20 V CA -0.769 61.594 62.300 0.104 0.000 0.984 20 V CB 1.899 33.779 31.823 0.094 0.000 1.021 20 V HN 0.449 nan 8.190 nan 0.000 0.467 21 L N 6.347 127.726 121.223 0.259 0.000 2.372 21 L HA 0.604 4.944 4.340 0.000 0.000 0.274 21 L C -0.688 176.243 176.870 0.102 0.000 0.988 21 L CA -0.068 54.933 54.840 0.268 0.000 0.833 21 L CB 1.704 43.938 42.059 0.291 0.000 1.236 21 L HN 0.496 nan 8.230 nan 0.000 0.410 22 V N 4.724 124.692 119.914 0.089 0.000 2.383 22 V HA 0.691 4.811 4.120 0.000 0.000 0.275 22 V C 0.806 176.907 176.094 0.012 0.000 1.036 22 V CA -0.272 62.047 62.300 0.031 0.000 0.889 22 V CB 1.169 33.003 31.823 0.019 0.000 0.985 22 V HN 0.895 nan 8.190 nan 0.000 0.459 23 G N 3.911 112.701 108.800 -0.016 0.000 2.348 23 G HA2 0.605 4.565 3.960 0.000 0.000 0.312 23 G HA3 0.605 4.565 3.960 0.000 0.000 0.312 23 G C -0.991 173.910 174.900 0.001 0.000 1.126 23 G CA -0.347 44.744 45.100 -0.016 0.000 0.865 23 G HN 0.568 nan 8.290 nan 0.000 0.474 24 V N 1.389 121.323 119.914 0.032 0.000 2.656 24 V HA 0.733 4.853 4.120 0.000 0.000 0.307 24 V C 0.454 176.610 176.094 0.103 0.000 1.051 24 V CA -0.590 61.747 62.300 0.061 0.000 0.893 24 V CB 1.623 33.487 31.823 0.067 0.000 0.999 24 V HN 1.128 nan 8.190 nan 0.000 0.426 25 T N 0.033 114.647 114.554 0.100 0.000 2.807 25 T HA 0.570 4.920 4.350 0.000 0.000 0.277 25 T C 0.848 175.648 174.700 0.168 0.000 1.006 25 T CA -0.066 62.099 62.100 0.108 0.000 1.006 25 T CB 1.673 70.576 68.868 0.057 0.000 1.274 25 T HN 0.916 nan 8.240 nan 0.000 0.569 26 G N 0.657 109.560 108.800 0.171 0.000 3.392 26 G HA2 0.367 4.328 3.960 0.000 0.000 0.247 26 G HA3 0.367 4.328 3.960 0.000 0.000 0.247 26 G C 0.182 175.203 174.900 0.203 0.000 1.161 26 G CA -0.244 45.029 45.100 0.288 0.000 1.739 26 G HN 0.764 nan 8.290 nan 0.000 0.619 27 S N -0.763 114.912 115.700 -0.042 0.000 2.509 27 S HA 0.292 4.762 4.470 0.000 0.000 0.297 27 S C 1.550 175.605 174.600 -0.909 0.000 1.118 27 S CA -0.736 57.284 58.200 -0.301 0.000 1.074 27 S CB 1.653 64.767 63.200 -0.144 0.000 1.038 27 S HN 0.072 nan 8.310 nan 0.000 0.498 28 V N 4.578 123.863 119.914 -1.048 0.000 2.660 28 V HA -0.211 3.909 4.120 0.000 0.000 0.257 28 V C 2.693 178.453 176.094 -0.557 0.000 1.088 28 V CA 2.211 63.816 62.300 -1.159 0.000 1.106 28 V CB -1.752 29.814 31.823 -0.429 0.000 0.686 28 V HN 0.916 nan 8.190 nan 0.000 0.481 29 A N 0.460 123.070 122.820 -0.350 0.000 1.978 29 A HA -0.133 4.187 4.320 0.000 0.000 0.220 29 A C 2.427 179.950 177.584 -0.102 0.000 1.170 29 A CA 1.913 53.850 52.037 -0.167 0.000 0.636 29 A CB -0.700 18.231 19.000 -0.115 0.000 0.810 29 A HN 0.665 nan 8.150 nan 0.000 0.448 30 A N -0.871 121.892 122.820 -0.096 0.000 2.131 30 A HA -0.021 4.299 4.320 0.000 0.000 0.220 30 A C 1.922 179.595 177.584 0.148 0.000 1.158 30 A CA 1.509 53.588 52.037 0.069 0.000 0.665 30 A CB -0.508 18.647 19.000 0.258 0.000 0.795 30 A HN 0.459 nan 8.150 nan 0.000 0.460 31 L N -0.211 121.078 121.223 0.109 0.000 2.043 31 L HA -0.189 4.151 4.340 0.000 0.000 0.212 31 L C 2.253 179.180 176.870 0.095 0.000 1.075 31 L CA 2.157 57.097 54.840 0.167 0.000 0.752 31 L CB -0.437 41.687 42.059 0.108 0.000 0.891 31 L HN 0.377 nan 8.230 nan 0.000 0.432 32 K N -1.361 119.059 120.400 0.033 0.000 2.296 32 K HA -0.101 4.219 4.320 0.000 0.000 0.200 32 K C 1.856 178.451 176.600 -0.008 0.000 1.048 32 K CA 0.704 56.997 56.287 0.010 0.000 0.966 32 K CB -0.275 32.219 32.500 -0.010 0.000 0.754 32 K HN 0.157 nan 8.250 nan 0.000 0.466 33 L N 2.231 123.437 121.223 -0.027 0.000 2.149 33 L HA -0.245 4.095 4.340 0.000 0.000 0.223 33 L C -1.324 175.489 176.870 -0.096 0.000 1.089 33 L CA 2.191 56.977 54.840 -0.090 0.000 0.800 33 L CB -1.274 40.664 42.059 -0.202 0.000 0.897 33 L HN 0.058 nan 8.230 nan 0.000 0.443 34 P HA -0.179 nan 4.420 nan 0.000 0.215 34 P C 2.229 179.512 177.300 -0.029 0.000 1.157 34 P CA 2.889 65.961 63.100 -0.046 0.000 0.874 34 P CB -0.366 31.333 31.700 -0.002 0.000 0.790 35 L N -0.429 120.784 121.223 -0.016 0.000 1.978 35 L HA -0.224 4.116 4.340 0.000 0.000 0.218 35 L C 2.539 179.401 176.870 -0.014 0.000 1.075 35 L CA 2.821 57.654 54.840 -0.011 0.000 0.767 35 L CB -2.482 39.572 42.059 -0.008 0.000 0.890 35 L HN 0.022 nan 8.230 nan 0.000 0.434 36 L N -0.183 121.027 121.223 -0.022 0.000 1.990 36 L HA -0.156 4.184 4.340 0.000 0.000 0.213 36 L C 2.705 179.567 176.870 -0.013 0.000 1.072 36 L CA 2.765 57.594 54.840 -0.019 0.000 0.755 36 L CB -0.740 41.303 42.059 -0.027 0.000 0.889 36 L HN 0.433 nan 8.230 nan 0.000 0.432 37 V N -1.438 118.462 119.914 -0.024 0.000 2.255 37 V HA -0.281 3.839 4.120 0.000 0.000 0.247 37 V C 2.599 178.693 176.094 0.001 0.000 1.051 37 V CA 3.421 65.713 62.300 -0.013 0.000 1.018 37 V CB -1.635 nan 31.823 nan 0.000 0.641 37 V HN 0.628 nan 8.190 nan 0.000 0.445 38 S N 0.243 115.941 115.700 -0.002 0.000 2.419 38 S HA -0.078 4.392 4.470 0.000 0.000 0.233 38 S C 2.216 176.820 174.600 0.007 0.000 1.016 38 S CA 2.914 61.117 58.200 0.004 0.000 0.974 38 S CB -0.551 nan 63.200 nan 0.000 0.786 38 S HN 0.989 nan 8.310 nan 0.000 0.492 39 K N 0.389 120.791 120.400 0.004 0.000 1.992 39 K HA 0.503 4.823 4.320 0.000 0.000 0.210 39 K C 2.592 179.198 176.600 0.011 0.000 1.036 39 K CA 1.584 57.874 56.287 0.005 0.000 0.946 39 K CB -1.924 30.576 32.500 0.001 0.000 0.742 39 K HN 1.076 nan 8.250 nan 0.000 0.442 40 L N 0.982 122.212 121.223 0.012 0.000 2.211 40 L HA 0.276 4.616 4.340 0.000 0.000 0.216 40 L C 2.354 179.242 176.870 0.030 0.000 1.092 40 L CA 2.702 57.554 54.840 0.020 0.000 0.767 40 L CB -2.356 39.718 42.059 0.024 0.000 0.894 40 L HN 0.897 nan 8.230 nan 0.000 0.437 46 L N 0.894 122.128 121.223 0.019 0.000 2.333 46 L HA 0.778 5.118 4.340 0.000 0.000 0.269 46 L C -0.640 176.274 176.870 0.074 0.000 1.010 46 L CA -0.906 53.954 54.840 0.033 0.000 0.818 46 L CB 2.146 44.225 42.059 0.035 0.000 1.306 46 L HN 0.066 nan 8.230 nan 0.000 0.430 47 E N 1.912 122.184 120.200 0.120 0.000 2.283 47 E HA 0.510 4.860 4.350 0.000 0.000 0.258 47 E C -1.718 175.052 176.600 0.284 0.000 0.893 47 E CA -0.294 56.229 56.400 0.205 0.000 0.798 47 E CB 1.812 31.681 29.700 0.282 0.000 1.242 47 E HN 0.354 nan 8.360 nan 0.000 0.414 48 V N 1.235 121.302 119.914 0.255 0.000 3.267 48 V HA 0.946 5.066 4.120 0.000 0.000 0.317 48 V C -0.188 176.089 176.094 0.305 0.000 1.131 48 V CA -0.722 61.757 62.300 0.298 0.000 1.031 48 V CB 1.719 33.643 31.823 0.169 0.000 1.159 48 V HN 0.780 nan 8.190 nan 0.000 0.454 49 A N 0.338 123.322 122.820 0.274 0.000 2.577 49 A HA 0.751 5.071 4.320 0.000 0.000 0.297 49 A C -1.470 176.201 177.584 0.145 0.000 1.060 49 A CA -0.417 51.718 52.037 0.163 0.000 0.697 49 A CB 1.607 20.656 19.000 0.082 0.000 1.281 49 A HN 0.670 nan 8.150 nan 0.000 0.402 50 V N 1.230 121.201 119.914 0.094 0.000 2.581 50 V HA 0.681 4.801 4.120 0.000 0.000 0.303 50 V C -0.363 175.804 176.094 0.121 0.000 1.041 50 V CA -0.670 61.673 62.300 0.072 0.000 0.907 50 V CB 1.727 33.546 31.823 -0.007 0.000 0.994 50 V HN 0.736 nan 8.190 nan 0.000 0.442 51 V N 3.688 123.664 119.914 0.104 0.000 2.407 51 V HA 0.582 4.702 4.120 0.000 0.000 0.291 51 V C 0.252 176.401 176.094 0.092 0.000 1.018 51 V CA -0.239 62.132 62.300 0.119 0.000 0.842 51 V CB 2.097 33.965 31.823 0.076 0.000 0.996 51 V HN 1.115 nan 8.190 nan 0.000 0.426 52 T N 0.942 115.569 114.554 0.122 0.000 2.938 52 T HA 0.743 5.093 4.350 0.000 0.000 0.285 52 T C 0.141 174.907 174.700 0.110 0.000 1.028 52 T CA -0.491 61.692 62.100 0.139 0.000 1.005 52 T CB 1.902 70.913 68.868 0.238 0.000 1.157 52 T HN 0.675 nan 8.240 nan 0.000 0.550 53 T N -1.385 113.238 114.554 0.114 0.000 2.923 53 T HA 0.476 4.826 4.350 0.000 0.000 0.281 53 T C 0.836 175.589 174.700 0.088 0.000 0.995 53 T CA -0.810 61.341 62.100 0.086 0.000 0.985 53 T CB 1.150 70.065 68.868 0.079 0.000 1.114 53 T HN 0.512 nan 8.240 nan 0.000 0.548 54 E N 0.297 120.534 120.200 0.063 0.000 2.016 54 E HA -0.036 4.314 4.350 0.000 0.000 0.190 54 E C 2.374 179.000 176.600 0.043 0.000 0.985 54 E CA 0.801 57.227 56.400 0.043 0.000 0.802 54 E CB -0.236 29.482 29.700 0.030 0.000 0.762 54 E HN 0.430 nan 8.360 nan 0.000 0.448 55 R N 0.833 121.365 120.500 0.055 0.000 2.117 55 R HA -0.066 4.274 4.340 0.000 0.000 0.243 55 R C 2.190 178.567 176.300 0.128 0.000 1.143 55 R CA 1.159 57.295 56.100 0.061 0.000 0.968 55 R CB -1.229 29.103 30.300 0.054 0.000 0.863 55 R HN 0.200 nan 8.270 nan 0.000 0.444 56 A N 1.435 124.373 122.820 0.196 0.000 1.927 56 A HA -0.264 4.056 4.320 0.000 0.000 0.220 56 A C 2.336 180.058 177.584 0.230 0.000 1.185 56 A CA 2.943 55.183 52.037 0.338 0.000 0.639 56 A CB -0.767 18.426 19.000 0.321 0.000 0.820 56 A HN 0.417 nan 8.150 nan 0.000 0.451 57 K N -0.577 119.804 120.400 -0.031 0.000 2.589 57 K HA -0.154 4.166 4.320 0.000 0.000 0.195 57 K C 1.577 177.932 176.600 -0.409 0.000 1.040 57 K CA 1.520 57.526 56.287 -0.468 0.000 0.950 57 K CB -1.171 31.143 32.500 -0.310 0.000 0.781 57 K HN 0.836 nan 8.250 nan 0.000 0.486 58 H N -1.664 117.186 119.070 -0.367 0.000 2.548 58 H HA 0.175 4.731 4.556 0.000 0.000 0.265 58 H C 0.086 174.946 175.328 -0.780 0.000 0.969 58 H CA 0.633 56.336 56.048 -0.576 0.000 1.155 58 H CB 0.283 29.630 29.762 -0.692 0.000 1.394 58 H HN 0.481 nan 8.280 nan 0.000 0.570 59 F N -0.650 119.308 119.950 0.013 0.000 2.682 59 F HA 0.147 4.674 4.527 -0.000 0.000 0.308 59 F C -0.317 175.561 175.800 0.131 0.000 1.093 59 F CA -0.399 57.655 58.000 0.090 0.000 1.244 59 F CB 0.325 39.425 39.000 0.168 0.000 1.052 59 F HN 0.031 nan 8.300 nan 0.000 0.573 60 Y N -3.414 116.941 120.300 0.093 0.000 2.689 60 Y HA 0.735 5.285 4.550 0.000 0.000 0.333 60 Y C -0.854 175.046 175.900 0.001 0.000 1.208 60 Y CA -2.128 56.005 58.100 0.055 0.000 1.055 60 Y CB 0.704 39.209 38.460 0.075 0.000 1.304 60 Y HN -0.308 nan 8.280 nan 0.000 0.455 61 S N 2.397 118.176 115.700 0.132 0.000 2.472 61 S HA 0.374 4.844 4.470 0.000 0.000 0.303 61 S C -2.215 172.507 174.600 0.203 0.000 1.099 61 S CA -1.346 56.864 58.200 0.017 0.000 1.077 61 S CB 1.822 65.025 63.200 0.005 0.000 1.031 61 S HN 0.643 nan 8.310 nan 0.000 0.487 62 P HA -0.268 nan 4.420 nan 0.000 0.216 62 P C 1.870 179.238 177.300 0.113 0.000 1.157 62 P CA 1.237 64.442 63.100 0.175 0.000 0.880 62 P CB 0.053 31.793 31.700 0.066 0.000 0.791 63 Q N -0.102 119.736 119.800 0.063 0.000 2.135 63 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 63 Q C 1.497 177.524 176.000 0.045 0.000 0.981 63 Q CA 2.508 58.334 55.803 0.038 0.000 0.856 63 Q CB -2.182 26.568 28.738 0.021 0.000 0.902 63 Q HN 0.357 nan 8.270 nan 0.000 0.425 64 D N 1.345 121.788 120.400 0.071 0.000 2.390 64 D HA 0.246 4.886 4.640 0.000 0.000 0.235 64 D C 0.630 176.955 176.300 0.041 0.000 1.040 64 D CA 0.410 54.447 54.000 0.062 0.000 0.923 64 D CB -0.159 40.693 40.800 0.086 0.000 0.886 64 D HN 0.365 nan 8.370 nan 0.000 0.532 65 I N 0.806 121.398 120.570 0.037 0.000 2.466 65 I HA 0.216 4.386 4.170 0.000 0.000 0.279 65 I C -2.068 174.050 176.117 0.001 0.000 1.033 65 I CA -2.041 59.257 61.300 -0.004 0.000 1.123 65 I CB 2.693 40.668 38.000 -0.042 0.000 1.237 65 I HN -0.068 nan 8.210 nan 0.000 0.460 66 P HA 0.116 nan 4.420 nan 0.000 0.249 66 P C -0.510 176.791 177.300 0.001 0.000 1.686 66 P CA 0.314 63.416 63.100 0.003 0.000 0.873 66 P CB 0.073 31.778 31.700 0.008 0.000 1.828 67 V N -1.387 118.521 119.914 -0.010 0.000 3.202 67 V HA 0.298 4.418 4.120 0.000 0.000 0.306 67 V C 0.269 176.327 176.094 -0.061 0.000 1.283 67 V CA -0.760 61.532 62.300 -0.014 0.000 1.065 67 V CB 1.721 33.550 31.823 0.009 0.000 1.079 67 V HN -0.080 nan 8.190 nan 0.000 0.448 68 T N 3.236 117.732 114.554 -0.098 0.000 2.799 68 T HA 0.361 4.711 4.350 0.000 0.000 0.296 68 T C -0.517 174.002 174.700 -0.302 0.000 0.947 68 T CA 0.357 62.307 62.100 -0.250 0.000 1.141 68 T CB 0.180 68.845 68.868 -0.339 0.000 0.891 68 T HN 0.420 nan 8.240 nan 0.000 0.533 69 L N 5.959 126.990 121.223 -0.320 0.000 2.276 69 L HA 0.458 4.798 4.340 0.000 0.000 0.286 69 L C -1.346 175.341 176.870 -0.305 0.000 1.024 69 L CA -0.812 53.909 54.840 -0.197 0.000 0.826 69 L CB 0.163 42.197 42.059 -0.041 0.000 1.211 69 L HN 0.550 nan 8.230 nan 0.000 0.422 70 Y N 3.126 123.413 120.300 -0.022 0.000 2.320 70 Y HA 0.619 5.169 4.550 0.000 0.000 0.334 70 Y C 0.726 176.630 175.900 0.007 0.000 1.055 70 Y CA -0.009 58.076 58.100 -0.025 0.000 1.143 70 Y CB 1.599 40.023 38.460 -0.060 0.000 1.193 70 Y HN 0.605 nan 8.280 nan 0.000 0.477 71 S N 1.677 117.466 115.700 0.149 0.000 2.634 71 S HA 0.171 4.641 4.470 0.000 0.000 0.296 71 S C 0.246 174.912 174.600 0.111 0.000 1.104 71 S CA -0.964 57.303 58.200 0.112 0.000 0.920 71 S CB 1.449 64.697 63.200 0.080 0.000 1.111 71 S HN 0.705 nan 8.310 nan 0.000 0.493 72 D N 2.166 122.628 120.400 0.105 0.000 2.177 72 D HA -0.239 4.401 4.640 0.000 0.000 0.189 72 D C 2.059 178.476 176.300 0.196 0.000 1.002 72 D CA 1.844 55.924 54.000 0.132 0.000 0.845 72 D CB -0.587 40.303 40.800 0.149 0.000 0.960 72 D HN 0.617 nan 8.370 nan 0.000 0.447 73 A N 1.459 124.395 122.820 0.193 0.000 1.997 73 A HA -0.241 4.079 4.320 0.000 0.000 0.221 73 A C 1.804 179.505 177.584 0.195 0.000 1.172 73 A CA 2.012 54.181 52.037 0.220 0.000 0.645 73 A CB -0.436 18.644 19.000 0.133 0.000 0.813 73 A HN 0.134 nan 8.150 nan 0.000 0.454 74 D N -0.671 119.811 120.400 0.138 0.000 2.117 74 D HA -0.165 4.475 4.640 0.000 0.000 0.197 74 D C 1.859 178.221 176.300 0.103 0.000 0.987 74 D CA 1.449 55.523 54.000 0.122 0.000 0.829 74 D CB -0.316 40.571 40.800 0.145 0.000 0.961 74 D HN 0.750 nan 8.370 nan 0.000 0.460 75 E N -0.141 120.075 120.200 0.026 0.000 2.023 75 E HA -0.181 4.170 4.350 0.000 0.000 0.196 75 E C 2.113 178.663 176.600 -0.084 0.000 1.003 75 E CA 1.163 57.485 56.400 -0.130 0.000 0.809 75 E CB -0.130 29.322 29.700 -0.414 0.000 0.755 75 E HN 0.327 nan 8.360 nan 0.000 0.449 76 W N 1.111 122.458 121.300 0.080 0.000 2.374 76 W HA -0.094 4.566 4.660 0.000 0.000 0.288 76 W C 2.141 178.745 176.519 0.141 0.000 1.218 76 W CA 0.784 58.194 57.345 0.109 0.000 1.245 76 W CB -0.151 29.344 29.460 0.058 0.000 1.126 76 W HN 0.208 nan 8.180 nan 0.000 0.545 77 E N 0.515 120.897 120.200 0.304 0.000 2.204 77 E HA -0.190 4.160 4.350 0.000 0.000 0.195 77 E C 1.991 178.693 176.600 0.170 0.000 0.990 77 E CA 1.460 57.983 56.400 0.206 0.000 0.821 77 E CB -0.449 29.337 29.700 0.143 0.000 0.750 77 E HN 0.480 nan 8.360 nan 0.000 0.477 78 M N -1.694 118.009 119.600 0.172 0.000 2.495 78 M HA 0.186 4.666 4.480 0.000 0.000 0.237 78 M C 0.193 176.593 176.300 0.165 0.000 1.131 78 M CA 0.196 55.575 55.300 0.131 0.000 1.032 78 M CB 0.052 32.712 32.600 0.100 0.000 1.513 78 M HN -0.019 nan 8.290 nan 0.000 0.488 79 W N 1.859 123.197 121.300 0.063 0.000 2.417 79 W HA 0.544 5.204 4.660 0.000 0.000 0.315 79 W C 0.276 176.852 176.519 0.096 0.000 1.045 79 W CA 0.137 57.520 57.345 0.064 0.000 1.221 79 W CB 1.421 30.907 29.460 0.044 0.000 1.309 79 W HN 0.059 nan 8.180 nan 0.000 0.453 80 K N 2.807 122.848 120.400 -0.599 0.000 2.567 80 K HA 0.597 4.917 4.320 0.000 0.000 0.218 80 K C 0.205 176.229 176.600 -0.960 0.000 1.440 80 K CA 0.913 56.933 56.287 -0.445 0.000 0.995 80 K CB 0.527 32.917 32.500 -0.183 0.000 1.186 80 K HN 0.667 nan 8.250 nan 0.000 0.593 81 S N -0.952 113.806 115.700 -1.569 0.000 2.579 81 S HA 0.600 5.070 4.470 0.000 0.000 0.272 81 S C 1.167 175.246 174.600 -0.869 0.000 1.141 81 S CA 0.242 57.838 58.200 -1.006 0.000 0.843 81 S CB 1.251 64.185 63.200 -0.443 0.000 1.122 81 S HN 0.917 nan 8.310 nan 0.000 0.468 82 R N 0.522 120.964 120.500 -0.097 0.000 2.211 82 R HA 0.153 4.493 4.340 0.000 0.000 0.240 82 R C 2.359 178.723 176.300 0.107 0.000 1.144 82 R CA 2.892 59.149 56.100 0.262 0.000 0.992 82 R CB -1.923 28.505 30.300 0.214 0.000 0.869 82 R HN 1.536 nan 8.270 nan 0.000 0.462 83 S N 1.078 116.739 115.700 -0.065 0.000 2.377 83 S HA 0.019 4.489 4.470 0.000 0.000 0.223 83 S C 1.055 175.611 174.600 -0.074 0.000 1.030 83 S CA 0.446 58.614 58.200 -0.054 0.000 0.970 83 S CB 0.012 63.162 63.200 -0.084 0.000 0.830 83 S HN 0.643 nan 8.310 nan 0.000 0.473 84 D N 2.419 122.672 120.400 -0.244 0.000 2.443 84 D HA 0.151 4.791 4.640 0.000 0.000 0.234 84 D C -2.271 174.051 176.300 0.036 0.000 1.172 84 D CA -0.566 53.285 54.000 -0.247 0.000 0.878 84 D CB 0.550 40.959 40.800 -0.651 0.000 1.204 84 D HN 0.239 nan 8.370 nan 0.000 0.453 85 P HA 0.051 nan 4.420 nan 0.000 0.274 85 P C -0.449 177.006 177.300 0.258 0.000 1.237 85 P CA -0.349 62.840 63.100 0.148 0.000 0.793 85 P CB 0.793 32.531 31.700 0.064 0.000 0.977 86 V N 3.381 123.367 119.914 0.121 0.000 2.233 86 V HA -0.002 4.118 4.120 0.000 0.000 0.261 86 V C 1.779 177.868 176.094 -0.008 0.000 1.076 86 V CA -0.340 61.990 62.300 0.051 0.000 1.001 86 V CB -0.051 31.767 31.823 -0.008 0.000 1.206 86 V HN 0.472 nan 8.190 nan 0.000 0.468 87 L N 3.594 124.806 121.223 -0.019 0.000 2.113 87 L HA -0.302 4.038 4.340 0.000 0.000 0.237 87 L C 2.824 179.645 176.870 -0.081 0.000 1.113 87 L CA 3.159 57.949 54.840 -0.083 0.000 0.837 87 L CB -0.774 41.234 42.059 -0.086 0.000 0.929 87 L HN 0.875 nan 8.230 nan 0.000 0.449 88 H N -0.938 118.021 119.070 -0.185 0.000 2.426 88 H HA -0.147 4.409 4.556 0.000 0.000 0.298 88 H C 2.246 177.530 175.328 -0.073 0.000 1.107 88 H CA 2.822 58.788 56.048 -0.137 0.000 1.298 88 H CB -1.274 28.406 29.762 -0.137 0.000 1.377 88 H HN 0.472 nan 8.280 nan 0.000 0.519 89 I N 1.898 122.162 120.570 -0.510 0.000 2.162 89 I HA -0.207 3.963 4.170 0.000 0.000 0.238 89 I C 2.346 178.374 176.117 -0.149 0.000 1.076 89 I CA 2.086 63.148 61.300 -0.397 0.000 1.353 89 I CB -1.177 36.617 38.000 -0.344 0.000 1.063 89 I HN 0.190 nan 8.210 nan 0.000 0.408 90 D N 0.571 120.901 120.400 -0.117 0.000 2.149 90 D HA -0.186 4.454 4.640 0.000 0.000 0.194 90 D C 1.999 178.266 176.300 -0.054 0.000 1.001 90 D CA 1.469 55.424 54.000 -0.074 0.000 0.849 90 D CB -0.357 40.381 40.800 -0.104 0.000 0.939 90 D HN 0.625 nan 8.370 nan 0.000 0.449 91 L N -0.047 121.109 121.223 -0.112 0.000 2.156 91 L HA -0.049 4.291 4.340 0.000 0.000 0.208 91 L C 2.517 179.508 176.870 0.202 0.000 1.095 91 L CA 0.573 55.374 54.840 -0.065 0.000 0.770 91 L CB -0.220 41.717 42.059 -0.205 0.000 0.914 91 L HN 0.030 nan 8.230 nan 0.000 0.439 92 R N 0.918 121.520 120.500 0.169 0.000 2.090 92 R HA -0.115 4.225 4.340 0.000 0.000 0.228 92 R C 2.043 178.454 176.300 0.185 0.000 1.110 92 R CA 1.165 57.455 56.100 0.315 0.000 0.973 92 R CB -0.017 30.403 30.300 0.200 0.000 0.869 92 R HN 0.285 nan 8.270 nan 0.000 0.440 93 R N -1.199 119.366 120.500 0.109 0.000 2.299 93 R HA -0.086 4.254 4.340 0.000 0.000 0.197 93 R C 1.403 177.799 176.300 0.161 0.000 0.971 93 R CA 0.920 57.060 56.100 0.066 0.000 1.030 93 R CB -0.051 30.270 30.300 0.035 0.000 0.932 93 R HN 0.371 nan 8.270 nan 0.000 0.477 94 W N 0.602 121.917 121.300 0.024 0.000 2.683 94 W HA 0.336 4.996 4.660 0.000 0.000 0.267 94 W C 0.128 176.729 176.519 0.137 0.000 1.243 94 W CA 0.084 57.454 57.345 0.042 0.000 1.380 94 W CB 0.409 29.826 29.460 -0.071 0.000 1.063 94 W HN -0.145 nan 8.180 nan 0.000 0.599 95 A N 1.526 124.565 122.820 0.364 0.000 2.354 95 A HA 0.190 4.510 4.320 0.000 0.000 0.269 95 A C 0.592 178.233 177.584 0.097 0.000 1.109 95 A CA 0.263 52.409 52.037 0.182 0.000 0.800 95 A CB 0.376 19.735 19.000 0.597 0.000 1.045 95 A HN 0.322 nan 8.150 nan 0.000 0.489 96 D N 0.035 120.428 120.400 -0.012 0.000 2.323 96 D HA 0.145 4.785 4.640 0.000 0.000 0.218 96 D C -0.078 176.301 176.300 0.131 0.000 0.973 96 D CA 0.865 54.856 54.000 -0.015 0.000 0.890 96 D CB 0.250 40.985 40.800 -0.109 0.000 1.011 96 D HN 0.358 nan 8.370 nan 0.000 0.499 97 L N 0.391 121.728 121.223 0.190 0.000 2.431 97 L HA 0.590 4.931 4.340 0.000 0.000 0.266 97 L C -1.501 175.508 176.870 0.232 0.000 0.978 97 L CA -0.854 54.135 54.840 0.247 0.000 0.822 97 L CB 1.745 43.877 42.059 0.122 0.000 1.310 97 L HN -0.088 nan 8.230 nan 0.000 0.409 98 L N 4.068 125.376 121.223 0.142 0.000 2.337 98 L HA 0.755 5.095 4.340 0.000 0.000 0.269 98 L C -1.013 175.784 176.870 -0.121 0.000 1.018 98 L CA -0.554 54.189 54.840 -0.161 0.000 0.876 98 L CB 0.971 42.506 42.059 -0.873 0.000 1.236 98 L HN 0.750 nan 8.230 nan 0.000 0.436 99 L N 4.128 125.329 121.223 -0.037 0.000 2.292 99 L HA 0.797 5.137 4.340 0.000 0.000 0.284 99 L C 0.009 176.863 176.870 -0.026 0.000 1.065 99 L CA -0.316 54.517 54.840 -0.011 0.000 0.806 99 L CB 1.784 43.853 42.059 0.016 0.000 1.175 99 L HN 0.361 nan 8.230 nan 0.000 0.431 100 V N 6.077 125.989 119.914 -0.004 0.000 2.250 100 V HA 0.674 4.795 4.120 0.000 0.000 0.268 100 V C 0.160 176.276 176.094 0.036 0.000 1.043 100 V CA -0.134 62.163 62.300 -0.005 0.000 0.814 100 V CB 0.541 32.344 31.823 -0.033 0.000 1.072 100 V HN 0.936 nan 8.190 nan 0.000 0.451 101 A N 7.521 130.351 122.820 0.016 0.000 2.323 101 A HA 0.897 5.217 4.320 0.000 0.000 0.305 101 A C -2.656 174.930 177.584 0.003 0.000 1.275 101 A CA -1.441 50.605 52.037 0.016 0.000 0.804 101 A CB 1.254 20.256 19.000 0.004 0.000 1.152 101 A HN 0.506 nan 8.150 nan 0.000 0.487 102 P HA 0.432 nan 4.420 nan 0.000 0.283 102 P C -0.851 176.474 177.300 0.041 0.000 1.271 102 P CA -0.612 62.504 63.100 0.026 0.000 0.841 102 P CB 1.732 33.430 31.700 -0.002 0.000 1.122 103 L N 2.359 123.625 121.223 0.072 0.000 2.276 103 L HA 0.303 4.643 4.340 0.000 0.000 0.286 103 L C -0.209 176.694 176.870 0.056 0.000 1.024 103 L CA -0.696 54.171 54.840 0.045 0.000 0.826 103 L CB 0.689 42.778 42.059 0.048 0.000 1.211 103 L HN 0.411 nan 8.230 nan 0.000 0.422 104 D N 3.386 123.804 120.400 0.030 0.000 2.383 104 D HA 0.245 4.885 4.640 0.000 0.000 0.248 104 D C 1.026 177.344 176.300 0.029 0.000 1.170 104 D CA -0.111 53.912 54.000 0.039 0.000 0.977 104 D CB 1.221 42.039 40.800 0.030 0.000 1.120 104 D HN 0.458 nan 8.370 nan 0.000 0.481 105 A N 0.406 123.248 122.820 0.037 0.000 2.076 105 A HA -0.251 4.069 4.320 0.000 0.000 0.220 105 A C 1.912 179.479 177.584 -0.029 0.000 1.160 105 A CA 1.892 53.933 52.037 0.005 0.000 0.653 105 A CB -1.129 17.870 19.000 -0.001 0.000 0.801 105 A HN 0.701 nan 8.150 nan 0.000 0.455 106 N N -0.639 118.051 118.700 -0.018 0.000 2.148 106 N HA -0.098 4.642 4.740 0.000 0.000 0.186 106 N C 1.595 177.085 175.510 -0.033 0.000 1.031 106 N CA 2.076 55.111 53.050 -0.025 0.000 0.848 106 N CB -0.305 38.177 38.487 -0.009 0.000 1.005 106 N HN 0.306 nan 8.380 nan 0.000 0.427 107 T N 0.791 115.326 114.554 -0.031 0.000 2.962 107 T HA -0.076 4.274 4.350 0.000 0.000 0.270 107 T C 1.712 176.362 174.700 -0.083 0.000 1.088 107 T CA 0.612 62.682 62.100 -0.051 0.000 1.127 107 T CB -0.240 68.598 68.868 -0.050 0.000 0.883 107 T HN 0.158 nan 8.240 nan 0.000 0.493 108 L N 1.928 123.099 121.223 -0.086 0.000 2.027 108 L HA 0.187 4.527 4.340 0.000 0.000 0.206 108 L C 2.544 179.359 176.870 -0.091 0.000 1.074 108 L CA 1.920 56.688 54.840 -0.121 0.000 0.745 108 L CB -1.173 40.827 42.059 -0.098 0.000 0.898 108 L HN 0.265 nan 8.230 nan 0.000 0.433 109 G N -1.211 107.548 108.800 -0.068 0.000 2.484 109 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 109 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 109 G C 1.684 176.559 174.900 -0.042 0.000 1.130 109 G CA 0.600 45.668 45.100 -0.053 0.000 0.784 109 G HN 0.383 nan 8.290 nan 0.000 0.543 110 K N -0.234 120.140 120.400 -0.045 0.000 2.031 110 K HA 0.073 4.393 4.320 0.000 0.000 0.205 110 K C 2.576 179.156 176.600 -0.032 0.000 1.049 110 K CA 0.700 56.967 56.287 -0.034 0.000 0.939 110 K CB -0.202 32.277 32.500 -0.034 0.000 0.717 110 K HN 0.147 nan 8.250 nan 0.000 0.438 111 V N 1.403 121.284 119.914 -0.054 0.000 2.343 111 V HA -0.248 3.872 4.120 0.000 0.000 0.247 111 V C 2.273 178.363 176.094 -0.006 0.000 1.051 111 V CA 2.035 64.305 62.300 -0.049 0.000 1.036 111 V CB -0.552 31.200 31.823 -0.119 0.000 0.654 111 V HN 0.368 nan 8.190 nan 0.000 0.451 112 A N -0.532 122.274 122.820 -0.022 0.000 1.940 112 A HA -0.183 4.137 4.320 0.000 0.000 0.219 112 A C 2.174 179.762 177.584 0.006 0.000 1.176 112 A CA 2.241 54.276 52.037 -0.004 0.000 0.631 112 A CB -0.420 18.566 19.000 -0.023 0.000 0.814 112 A HN 0.540 nan 8.150 nan 0.000 0.446 113 S N -1.032 114.667 115.700 -0.002 0.000 2.582 113 S HA 0.409 4.879 4.470 0.000 0.000 0.234 113 S C 0.979 175.585 174.600 0.010 0.000 0.961 113 S CA 0.307 58.509 58.200 0.003 0.000 0.953 113 S CB -0.058 63.139 63.200 -0.004 0.000 0.800 113 S HN 1.552 nan 8.310 nan 0.000 0.471 114 G N 2.306 111.118 108.800 0.019 0.000 2.372 114 G HA2 -0.257 3.703 3.960 0.000 0.000 0.297 114 G HA3 -0.257 3.703 3.960 0.000 0.000 0.297 114 G C -0.207 174.702 174.900 0.016 0.000 1.005 114 G CA -0.073 45.043 45.100 0.027 0.000 1.173 114 G HN 0.580 nan 8.290 nan 0.000 0.511 115 I N 0.733 121.306 120.570 0.005 0.000 2.371 115 I HA 0.262 4.432 4.170 0.000 0.000 0.282 115 I C 0.893 177.008 176.117 -0.003 0.000 1.031 115 I CA -0.766 60.534 61.300 0.000 0.000 1.180 115 I CB 1.464 39.460 38.000 -0.006 0.000 1.336 115 I HN 0.406 nan 8.210 nan 0.000 0.467 116 c N 6.488 125.088 118.600 -0.000 0.000 2.136 116 c HA 0.353 4.923 4.570 0.000 0.000 0.381 116 c C 1.053 175.137 174.090 -0.010 0.000 1.039 116 c CA -0.565 55.758 56.329 -0.010 0.000 1.491 116 c CB -0.927 41.577 42.510 -0.010 0.000 1.663 116 c HN 0.796 nan 8.230 nan 0.000 0.470 117 D N 2.642 123.041 120.400 -0.002 0.000 2.395 117 D HA 0.111 4.751 4.640 0.000 0.000 0.213 117 D C -0.040 176.278 176.300 0.031 0.000 1.110 117 D CA 0.094 54.103 54.000 0.014 0.000 0.835 117 D CB -0.109 40.697 40.800 0.009 0.000 0.965 117 D HN 0.762 nan 8.370 nan 0.000 0.505 118 N N -1.086 117.623 118.700 0.014 0.000 2.710 118 N HA 0.109 4.849 4.740 0.000 0.000 0.257 118 N C 0.339 175.842 175.510 -0.012 0.000 1.327 118 N CA -0.908 52.159 53.050 0.028 0.000 0.861 118 N CB 1.080 39.586 38.487 0.031 0.000 1.532 118 N HN -0.163 nan 8.380 nan 0.000 0.499 119 L N 0.127 121.345 121.223 -0.008 0.000 2.103 119 L HA -0.098 4.242 4.340 0.000 0.000 0.215 119 L C 1.418 178.275 176.870 -0.021 0.000 1.080 119 L CA 1.727 56.542 54.840 -0.041 0.000 0.764 119 L CB -0.856 41.199 42.059 -0.007 0.000 0.890 119 L HN 0.788 nan 8.230 nan 0.000 0.435 120 L N -0.329 120.889 121.223 -0.009 0.000 1.938 120 L HA -0.158 4.182 4.340 0.000 0.000 0.212 120 L C 2.673 179.515 176.870 -0.046 0.000 1.085 120 L CA 2.807 57.631 54.840 -0.027 0.000 0.760 120 L CB -1.687 40.359 42.059 -0.021 0.000 0.888 120 L HN 0.602 nan 8.230 nan 0.000 0.433 121 T N -2.748 111.780 114.554 -0.045 0.000 2.836 121 T HA -0.279 4.071 4.350 0.000 0.000 0.268 121 T C 1.892 176.578 174.700 -0.024 0.000 1.080 121 T CA 1.692 63.763 62.100 -0.049 0.000 1.128 121 T CB -1.753 67.092 68.868 -0.038 0.000 0.839 121 T HN 0.530 nan 8.240 nan 0.000 0.507 122 c N 0.268 118.858 118.600 -0.017 0.000 2.486 122 c HA 0.177 4.747 4.570 0.000 0.000 0.279 122 c C 2.933 177.118 174.090 0.158 0.000 1.302 122 c CA 0.004 56.352 56.329 0.031 0.000 1.720 122 c CB -1.128 41.288 42.510 -0.156 0.000 2.030 122 c HN 0.465 nan 8.230 nan 0.000 0.490 123 V N 1.745 121.723 119.914 0.106 0.000 2.324 123 V HA -0.333 3.787 4.120 0.000 0.000 0.250 123 V C 2.408 178.547 176.094 0.076 0.000 1.060 123 V CA 2.330 64.693 62.300 0.105 0.000 1.042 123 V CB -0.593 31.237 31.823 0.012 0.000 0.650 123 V HN 0.554 nan 8.190 nan 0.000 0.450 124 M N -0.438 119.132 119.600 -0.051 0.000 2.059 124 M HA -0.196 4.284 4.480 0.000 0.000 0.259 124 M C 2.369 178.708 176.300 0.065 0.000 1.072 124 M CA 2.082 57.306 55.300 -0.127 0.000 1.117 124 M CB -0.697 31.761 32.600 -0.237 0.000 1.320 124 M HN 0.158 nan 8.290 nan 0.000 0.408 125 R N 1.014 121.558 120.500 0.073 0.000 2.341 125 R HA -0.026 4.314 4.340 0.000 0.000 0.213 125 R C 1.284 177.681 176.300 0.162 0.000 1.082 125 R CA 1.442 57.614 56.100 0.120 0.000 1.017 125 R CB -0.454 29.895 30.300 0.082 0.000 0.860 125 R HN 0.411 nan 8.270 nan 0.000 0.473 126 A N -1.307 121.630 122.820 0.195 0.000 2.431 126 A HA 0.135 4.455 4.320 0.000 0.000 0.239 126 A C 0.285 178.010 177.584 0.235 0.000 1.230 126 A CA -0.662 51.474 52.037 0.166 0.000 0.928 126 A CB -0.552 18.506 19.000 0.095 0.000 1.006 126 A HN 0.469 nan 8.150 nan 0.000 0.520 127 W N 0.994 122.317 121.300 0.037 0.000 2.388 127 W HA 0.191 4.851 4.660 0.000 0.000 0.349 127 W C -0.163 176.392 176.519 0.059 0.000 1.254 127 W CA 0.990 58.365 57.345 0.049 0.000 1.380 127 W CB 0.384 29.887 29.460 0.073 0.000 1.224 127 W HN 0.400 nan 8.180 nan 0.000 0.613 128 D N 1.803 121.746 120.400 -0.762 0.000 2.349 128 D HA 0.418 5.058 4.640 0.000 0.000 0.232 128 D C 1.043 177.003 176.300 -0.568 0.000 1.071 128 D CA 0.218 53.858 54.000 -0.601 0.000 0.832 128 D CB 1.191 41.594 40.800 -0.663 0.000 1.086 128 D HN 0.662 nan 8.370 nan 0.000 0.504 129 R N 0.530 120.919 120.500 -0.184 0.000 2.105 129 R HA -0.113 4.227 4.340 0.000 0.000 0.239 129 R C 2.681 178.926 176.300 -0.091 0.000 1.135 129 R CA 2.378 58.451 56.100 -0.046 0.000 0.967 129 R CB -1.627 28.673 30.300 -0.001 0.000 0.861 129 R HN 1.096 nan 8.270 nan 0.000 0.442 130 S N 0.335 115.948 115.700 -0.146 0.000 2.441 130 S HA -0.140 4.330 4.470 0.000 0.000 0.242 130 S C 0.682 175.208 174.600 -0.124 0.000 1.018 130 S CA 1.263 59.390 58.200 -0.121 0.000 0.988 130 S CB -0.239 62.881 63.200 -0.134 0.000 0.778 130 S HN 0.749 nan 8.310 nan 0.000 0.498 131 K N 1.841 122.114 120.400 -0.211 0.000 2.221 131 K HA 0.530 4.850 4.320 0.000 0.000 0.243 131 K C -2.975 173.712 176.600 0.144 0.000 0.968 131 K CA -2.623 53.595 56.287 -0.115 0.000 0.846 131 K CB 1.232 33.531 32.500 -0.334 0.000 1.141 131 K HN 0.096 nan 8.250 nan 0.000 0.434 132 P HA 0.244 nan 4.420 nan 0.000 0.288 132 P C -1.090 176.514 177.300 0.507 0.000 1.267 132 P CA -0.487 62.825 63.100 0.353 0.000 0.815 132 P CB 1.005 32.824 31.700 0.199 0.000 0.989 133 L N 2.893 124.381 121.223 0.442 0.000 2.433 133 L HA 0.480 4.820 4.340 0.000 0.000 0.256 133 L C -0.419 176.585 176.870 0.223 0.000 1.063 133 L CA -0.489 54.485 54.840 0.223 0.000 0.922 133 L CB 0.361 42.494 42.059 0.124 0.000 1.238 133 L HN 0.208 nan 8.230 nan 0.000 0.466 134 L N 3.506 124.811 121.223 0.137 0.000 2.260 134 L HA 0.626 4.966 4.340 0.000 0.000 0.289 134 L C -0.446 176.486 176.870 0.103 0.000 1.057 134 L CA -0.417 54.477 54.840 0.090 0.000 0.811 134 L CB 0.276 42.355 42.059 0.034 0.000 1.184 134 L HN 0.609 nan 8.230 nan 0.000 0.429 135 F N 1.314 121.279 119.950 0.026 0.000 2.557 135 F HA 0.876 5.403 4.527 0.000 0.000 0.336 135 F C 0.220 176.039 175.800 0.032 0.000 1.058 135 F CA -1.768 56.234 58.000 0.004 0.000 0.988 135 F CB 1.039 40.034 39.000 -0.008 0.000 1.275 135 F HN 0.827 nan 8.300 nan 0.000 0.488 136 C N 2.310 121.801 119.300 0.317 0.000 3.362 136 C HA 0.651 5.111 4.460 0.000 0.000 0.276 136 C C -2.634 172.511 174.990 0.259 0.000 1.102 136 C CA -1.988 57.130 59.018 0.167 0.000 1.361 136 C CB -0.586 27.177 27.740 0.038 0.000 1.822 136 C HN 0.585 nan 8.230 nan 0.000 0.538 137 P HA 0.292 nan 4.420 nan 0.000 0.264 137 P C 0.340 177.753 177.300 0.188 0.000 1.173 137 P CA 1.179 64.517 63.100 0.397 0.000 0.761 137 P CB 0.588 32.737 31.700 0.748 0.000 0.794 138 A N 3.065 125.973 122.820 0.146 0.000 3.422 138 A HA 0.367 4.687 4.320 0.000 0.000 0.271 138 A C 0.165 177.771 177.584 0.036 0.000 1.104 138 A CA -0.514 51.537 52.037 0.023 0.000 0.899 138 A CB -0.380 18.612 19.000 -0.013 0.000 1.309 138 A HN 0.432 nan 8.150 nan 0.000 0.580 139 M N 0.122 119.789 119.600 0.112 0.000 2.317 139 M HA 0.527 5.007 4.480 0.000 0.000 0.213 139 M C 0.512 176.846 176.300 0.057 0.000 0.765 139 M CA -0.710 54.657 55.300 0.111 0.000 1.874 139 M CB -0.026 32.704 32.600 0.217 0.000 1.113 139 M HN 0.469 nan 8.290 nan 0.000 0.906 140 N N -0.266 118.494 118.700 0.100 0.000 2.262 140 N HA 0.311 5.051 4.740 0.000 0.000 0.295 140 N C 0.348 175.931 175.510 0.121 0.000 1.161 140 N CA 0.550 53.638 53.050 0.064 0.000 0.767 140 N CB 1.850 40.366 38.487 0.047 0.000 1.499 140 N HN 0.696 nan 8.380 nan 0.000 0.476 141 T N 1.605 116.204 114.554 0.076 0.000 2.602 141 T HA -0.275 4.075 4.350 0.000 0.000 0.264 141 T C 1.693 176.494 174.700 0.169 0.000 1.085 141 T CA 3.652 65.817 62.100 0.108 0.000 1.164 141 T CB -0.816 68.087 68.868 0.059 0.000 0.860 141 T HN 0.736 nan 8.240 nan 0.000 0.442 142 A N 1.041 123.934 122.820 0.121 0.000 1.837 142 A HA -0.039 4.281 4.320 0.000 0.000 0.216 142 A C 2.595 180.268 177.584 0.148 0.000 1.210 142 A CA 2.620 54.727 52.037 0.117 0.000 0.632 142 A CB -0.904 18.143 19.000 0.080 0.000 0.843 142 A HN 0.650 nan 8.150 nan 0.000 0.448 143 M N -1.926 117.749 119.600 0.125 0.000 2.192 143 M HA -0.224 4.256 4.480 0.000 0.000 0.259 143 M C 2.189 178.580 176.300 0.151 0.000 1.071 143 M CA 1.878 57.236 55.300 0.097 0.000 1.082 143 M CB -0.348 32.297 32.600 0.074 0.000 1.373 143 M HN 0.818 nan 8.290 nan 0.000 0.408 144 W N 1.268 122.594 121.300 0.043 0.000 2.494 144 W HA -0.086 4.574 4.660 -0.000 0.000 0.286 144 W C 1.946 178.513 176.519 0.080 0.000 1.218 144 W CA 1.907 59.286 57.345 0.057 0.000 1.313 144 W CB -0.153 29.331 29.460 0.039 0.000 1.105 144 W HN 0.250 nan 8.180 nan 0.000 0.561 145 E N 0.856 121.231 120.200 0.291 0.000 2.461 145 E HA -0.130 4.220 4.350 0.000 0.000 0.196 145 E C 0.259 176.923 176.600 0.108 0.000 1.129 145 E CA 0.520 57.032 56.400 0.187 0.000 0.902 145 E CB -1.267 28.531 29.700 0.163 0.000 0.963 145 E HN 0.334 nan 8.360 nan 0.000 0.503 146 H N -1.019 118.034 119.070 -0.029 0.000 2.595 146 H HA 0.411 4.967 4.556 -0.000 0.000 0.346 146 H C -2.086 173.180 175.328 -0.104 0.000 1.181 146 H CA -1.929 54.089 56.048 -0.050 0.000 1.242 146 H CB 2.183 31.922 29.762 -0.039 0.000 1.652 146 H HN -0.106 nan 8.280 nan 0.000 0.548 147 P HA -0.067 nan 4.420 nan 0.000 0.197 147 P C 1.758 179.066 177.300 0.013 0.000 1.076 147 P CA 1.074 64.016 63.100 -0.262 0.000 0.876 147 P CB 0.207 31.667 31.700 -0.400 0.000 0.705 148 I N -0.980 119.672 120.570 0.136 0.000 2.500 148 I HA -0.454 3.716 4.170 0.000 0.000 0.236 148 I C 2.013 178.126 176.117 -0.006 0.000 0.933 148 I CA 2.445 63.812 61.300 0.111 0.000 1.250 148 I CB -1.823 36.272 38.000 0.158 0.000 0.957 148 I HN 0.135 nan 8.210 nan 0.000 0.405 149 T N 0.440 114.972 114.554 -0.036 0.000 2.680 149 T HA -0.297 4.053 4.350 0.000 0.000 0.268 149 T C 1.864 176.397 174.700 -0.279 0.000 1.033 149 T CA 1.957 63.910 62.100 -0.245 0.000 1.152 149 T CB -0.446 68.133 68.868 -0.481 0.000 0.859 149 T HN 0.651 nan 8.240 nan 0.000 0.452 150 A N 1.150 123.838 122.820 -0.221 0.000 1.843 150 A HA 0.099 4.419 4.320 0.000 0.000 0.213 150 A C 2.678 180.217 177.584 -0.075 0.000 1.202 150 A CA 1.863 53.806 52.037 -0.156 0.000 0.607 150 A CB -1.443 17.485 19.000 -0.120 0.000 0.847 150 A HN 0.552 nan 8.150 nan 0.000 0.445 151 Q N -0.692 119.075 119.800 -0.055 0.000 2.443 151 Q HA -0.188 4.152 4.340 0.000 0.000 0.213 151 Q C 1.829 177.816 176.000 -0.021 0.000 0.982 151 Q CA 2.098 57.884 55.803 -0.028 0.000 0.894 151 Q CB -0.745 27.980 28.738 -0.021 0.000 0.947 151 Q HN 0.883 nan 8.270 nan 0.000 0.480 152 Q N -1.733 118.045 119.800 -0.037 0.000 2.481 152 Q HA 0.087 4.427 4.340 0.000 0.000 0.219 152 Q C 2.134 178.126 176.000 -0.012 0.000 0.920 152 Q CA 0.689 56.473 55.803 -0.031 0.000 0.915 152 Q CB 0.636 29.341 28.738 -0.054 0.000 1.057 152 Q HN 0.469 nan 8.270 nan 0.000 0.581 153 V N 1.932 121.836 119.914 -0.016 0.000 2.332 153 V HA -0.269 3.851 4.120 0.000 0.000 0.248 153 V C 1.580 177.762 176.094 0.146 0.000 1.055 153 V CA 2.169 64.522 62.300 0.089 0.000 1.038 153 V CB -0.326 31.550 31.823 0.089 0.000 0.651 153 V HN 0.403 nan 8.190 nan 0.000 0.450 154 D N -0.550 119.896 120.400 0.077 0.000 2.194 154 D HA -0.090 4.550 4.640 0.000 0.000 0.204 154 D C 2.466 178.798 176.300 0.053 0.000 0.964 154 D CA 1.357 55.401 54.000 0.073 0.000 0.846 154 D CB 0.056 40.881 40.800 0.042 0.000 0.962 154 D HN 0.567 nan 8.370 nan 0.000 0.490 155 Q N 0.639 120.457 119.800 0.031 0.000 2.234 155 Q HA -0.125 4.215 4.340 0.000 0.000 0.206 155 Q C 2.145 178.162 176.000 0.028 0.000 0.980 155 Q CA 0.951 56.765 55.803 0.018 0.000 0.869 155 Q CB -0.829 27.913 28.738 0.007 0.000 0.912 155 Q HN 0.231 nan 8.270 nan 0.000 0.436 156 L N -0.265 120.994 121.223 0.059 0.000 2.240 156 L HA 0.069 4.409 4.340 0.000 0.000 0.211 156 L C 2.990 179.920 176.870 0.099 0.000 1.106 156 L CA 1.919 56.819 54.840 0.101 0.000 0.793 156 L CB -0.208 41.902 42.059 0.085 0.000 0.927 156 L HN 0.464 nan 8.230 nan 0.000 0.446 157 K N -0.355 120.115 120.400 0.118 0.000 2.148 157 K HA 0.038 4.359 4.320 0.000 0.000 0.204 157 K C 2.135 178.722 176.600 -0.023 0.000 1.050 157 K CA 1.156 57.494 56.287 0.086 0.000 0.942 157 K CB -1.411 31.145 32.500 0.093 0.000 0.724 157 K HN 0.454 nan 8.250 nan 0.000 0.446 158 A N -0.354 122.449 122.820 -0.028 0.000 2.009 158 A HA 0.064 4.385 4.320 0.000 0.000 0.222 158 A C 2.400 179.913 177.584 -0.118 0.000 1.175 158 A CA 2.390 54.397 52.037 -0.051 0.000 0.651 158 A CB -0.981 18.000 19.000 -0.033 0.000 0.815 158 A HN 1.308 nan 8.150 nan 0.000 0.459 159 F N -0.812 118.992 119.950 -0.244 0.000 2.693 159 F HA 0.474 5.001 4.527 0.000 0.000 0.303 159 F C 1.588 177.080 175.800 -0.514 0.000 1.097 159 F CA 0.408 58.148 58.000 -0.433 0.000 1.330 159 F CB -1.360 37.211 39.000 -0.715 0.000 1.067 159 F HN 1.072 nan 8.300 nan 0.000 0.565 160 G N 0.199 108.836 108.800 -0.272 0.000 2.274 160 G HA2 -0.257 3.703 3.960 0.000 0.000 0.251 160 G HA3 -0.257 3.703 3.960 0.000 0.000 0.251 160 G C -0.238 174.648 174.900 -0.024 0.000 0.836 160 G CA 0.506 45.548 45.100 -0.096 0.000 1.246 160 G HN 0.895 nan 8.290 nan 0.000 0.355 161 Y N -0.101 120.350 120.300 0.252 0.000 2.658 161 Y HA 0.479 5.029 4.550 0.000 0.000 0.276 161 Y C 1.785 177.823 175.900 0.229 0.000 1.167 161 Y CA -0.635 57.664 58.100 0.332 0.000 1.230 161 Y CB -0.152 38.588 38.460 0.467 0.000 1.144 161 Y HN 1.590 nan 8.280 nan 0.000 0.529 162 V N -0.168 119.849 119.914 0.172 0.000 5.560 162 V HA -0.205 3.915 4.120 0.000 0.000 0.297 162 V C 0.465 176.312 176.094 -0.411 0.000 0.697 162 V CA 0.997 63.267 62.300 -0.050 0.000 1.103 162 V CB -1.970 29.860 31.823 0.012 0.000 1.292 162 V HN 0.501 nan 8.190 nan 0.000 0.440 163 E N 3.139 122.965 120.200 -0.623 0.000 2.569 163 E HA 0.719 5.069 4.350 0.000 0.000 0.258 163 E C 0.909 177.222 176.600 -0.479 0.000 1.390 163 E CA 0.702 56.492 56.400 -1.017 0.000 1.049 163 E CB 0.532 29.938 29.700 -0.489 0.000 1.009 163 E HN 1.726 nan 8.360 nan 0.000 0.580 164 I N -0.722 119.656 120.570 -0.321 0.000 3.573 164 I HA 0.258 4.428 4.170 0.000 0.000 0.333 164 I C -0.616 175.446 176.117 -0.093 0.000 1.348 164 I CA -0.078 61.128 61.300 -0.157 0.000 0.942 164 I CB 0.171 38.093 38.000 -0.131 0.000 2.102 164 I HN 0.797 nan 8.210 nan 0.000 0.736 185 G N -1.493 107.295 108.800 -0.020 0.000 2.687 185 G HA2 -0.015 3.945 3.960 0.000 0.000 0.303 185 G HA3 -0.015 3.945 3.960 0.000 0.000 0.303 185 G C 2.071 176.958 174.900 -0.020 0.000 1.209 185 G CA 3.362 48.451 45.100 -0.019 0.000 0.968 185 G HN 2.845 nan 8.290 nan 0.000 0.549 186 T N 0.131 114.670 114.554 -0.025 0.000 2.634 186 T HA 0.010 4.360 4.350 0.000 0.000 0.256 186 T C 3.728 178.412 174.700 -0.026 0.000 1.131 186 T CA 4.758 66.841 62.100 -0.028 0.000 1.149 186 T CB -1.296 67.550 68.868 -0.037 0.000 0.849 186 T HN 2.334 nan 8.240 nan 0.000 0.457 187 I N 1.879 122.432 120.570 -0.027 0.000 2.069 187 I HA 0.198 4.368 4.170 0.000 0.000 0.237 187 I C 3.398 179.506 176.117 -0.014 0.000 1.053 187 I CA 3.657 64.944 61.300 -0.023 0.000 1.311 187 I CB -1.818 36.170 38.000 -0.020 0.000 1.030 187 I HN 0.930 nan 8.210 nan 0.000 0.398 188 V N 1.143 121.051 119.914 -0.012 0.000 2.223 188 V HA -0.445 3.675 4.120 0.000 0.000 0.253 188 V C 2.467 178.558 176.094 -0.005 0.000 1.061 188 V CA 5.615 67.912 62.300 -0.006 0.000 1.035 188 V CB -2.003 29.816 31.823 -0.007 0.000 0.653 188 V HN 0.876 nan 8.190 nan 0.000 0.454 189 D N -0.051 120.345 120.400 -0.008 0.000 2.137 189 D HA -0.283 4.357 4.640 0.000 0.000 0.189 189 D C 2.459 178.756 176.300 -0.006 0.000 0.998 189 D CA 4.374 58.370 54.000 -0.007 0.000 0.839 189 D CB -0.960 39.834 40.800 -0.010 0.000 0.962 189 D HN 1.170 nan 8.370 nan 0.000 0.446 190 K N -0.132 120.262 120.400 -0.010 0.000 2.242 190 K HA 0.108 4.428 4.320 0.000 0.000 0.206 190 K C 2.818 179.417 176.600 -0.002 0.000 1.045 190 K CA 2.855 59.136 56.287 -0.010 0.000 0.930 190 K CB -1.860 30.628 32.500 -0.020 0.000 0.726 190 K HN 1.386 nan 8.250 nan 0.000 0.462 191 V N 0.481 120.396 119.914 0.002 0.000 2.219 191 V HA -0.160 3.960 4.120 0.000 0.000 0.248 191 V C 2.655 178.756 176.094 0.011 0.000 1.053 191 V CA 4.527 66.834 62.300 0.011 0.000 1.009 191 V CB -1.677 30.154 31.823 0.013 0.000 0.636 191 V HN 0.765 nan 8.190 nan 0.000 0.445 192 K N -0.791 119.612 120.400 0.006 0.000 1.994 192 K HA 0.196 4.516 4.320 0.000 0.000 0.229 192 K C 1.648 178.250 176.600 0.003 0.000 1.007 192 K CA 3.687 59.976 56.287 0.003 0.000 1.072 192 K CB -1.481 31.019 32.500 -0.000 0.000 0.735 192 K HN 2.495 nan 8.250 nan 0.000 0.461 193 E N -2.963 117.237 120.200 -0.000 0.000 5.952 193 E HA 0.296 4.646 4.350 0.000 0.000 0.178 193 E C 1.678 178.277 176.600 -0.001 0.000 1.486 193 E CA 1.627 58.027 56.400 -0.000 0.000 2.534 193 E CB -2.345 27.356 29.700 0.002 0.000 1.952 193 E HN 2.307 nan 8.360 nan 0.000 0.448 194 V N 0.000 119.914 119.914 -0.001 0.000 2.409 194 V HA 0.000 4.120 4.120 0.000 0.000 0.244 194 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 194 V CB 0.000 31.823 31.823 0.000 0.000 1.184 194 V HN 0.000 nan 8.190 nan 0.000 0.556