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 1gup_1_A DATA FIRST_RESID 2 DATA SEQUENCE TQFNPVDHPH RRYNPLTGQW ILVSPHRAKR PWQGAQETPA KQVLPAHDPD DATA SEQUENCE CFLCAGNVRV TGDKNPDYTG TYVFTNDFAA LMSDTPDAPE SHDPLMRCQS DATA SEQUENCE ARGTSRVICF SPDHSKTLPE LSVAALTEIV KTWQEQTAEL GKTYPWVQVF DATA SEQUENCE ENKGAAMGCS NPHPGGQIWA NSFLPNEAER EDRLQKEYFA EQKSPMLVDY DATA SEQUENCE VQRELADGSR TVVETEHWLA VVPYWAAWPF ETLLLPKAHV LRITDLTDAQ DATA SEQUENCE RSDLALALKK LTSRYDNLFQ CSFPYSMGWH GAPFNGEENQ HWQLHAHFYP DATA SEQUENCE PLLRSATVRK FMVGYEMLAE TQRDLTAEQA AERLRAVSDI HFRESGV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.785 174.700 0.141 0.000 1.109 2 T CA 0.000 62.152 62.100 0.087 0.000 1.349 2 T CB 0.000 68.922 68.868 0.090 0.000 0.612 3 Q N 1.282 121.176 119.800 0.156 0.000 2.288 3 Q HA 0.571 4.911 4.340 0.000 0.000 0.254 3 Q C -0.811 175.353 176.000 0.275 0.000 0.932 3 Q CA -0.482 55.423 55.803 0.170 0.000 0.902 3 Q CB 0.331 29.126 28.738 0.094 0.000 1.203 3 Q HN 0.540 nan 8.270 nan 0.000 0.415 4 F N 4.260 124.325 119.950 0.191 0.000 2.590 4 F HA 0.121 4.648 4.527 0.000 0.000 0.389 4 F C -0.218 175.615 175.800 0.055 0.000 1.049 4 F CA 0.487 58.661 58.000 0.289 0.000 1.199 4 F CB 0.280 39.382 39.000 0.170 0.000 1.058 4 F HN 0.572 nan 8.300 nan 0.000 0.556 5 N N 8.496 126.438 118.700 -1.264 0.000 2.716 5 N HA 0.369 5.109 4.740 0.000 0.000 0.253 5 N C -2.145 172.691 175.510 -1.124 0.000 1.170 5 N CA -2.482 49.910 53.050 -1.096 0.000 0.807 5 N CB 1.183 39.153 38.487 -0.863 0.000 1.183 5 N HN 0.140 nan 8.380 nan 0.000 0.524 6 P HA -0.224 nan 4.420 nan 0.000 0.219 6 P C 1.065 178.198 177.300 -0.278 0.000 1.147 6 P CA 1.116 63.888 63.100 -0.547 0.000 0.821 6 P CB 0.204 31.731 31.700 -0.289 0.000 0.771 7 V N -1.497 118.238 119.914 -0.298 0.000 2.951 7 V HA -0.045 4.075 4.120 0.000 0.000 0.255 7 V C 1.595 177.562 176.094 -0.212 0.000 1.088 7 V CA 1.741 63.922 62.300 -0.197 0.000 1.109 7 V CB -0.894 30.840 31.823 -0.148 0.000 0.724 7 V HN 0.141 nan 8.190 nan 0.000 0.471 8 D N -1.740 118.504 120.400 -0.260 0.000 2.473 8 D HA 0.120 4.760 4.640 0.000 0.000 0.242 8 D C 0.365 176.740 176.300 0.124 0.000 1.106 8 D CA -0.002 53.994 54.000 -0.007 0.000 0.854 8 D CB 0.292 41.176 40.800 0.140 0.000 1.192 8 D HN 0.543 nan 8.370 nan 0.000 0.503 9 H N 1.956 120.943 119.070 -0.138 0.000 2.552 9 H HA 0.296 4.852 4.556 0.000 0.000 0.311 9 H C -2.318 173.136 175.328 0.210 0.000 1.071 9 H CA -2.098 53.921 56.048 -0.048 0.000 1.307 9 H CB 1.327 30.910 29.762 -0.298 0.000 1.416 9 H HN -0.175 nan 8.280 nan 0.000 0.464 10 P HA -0.028 nan 4.420 nan 0.000 0.268 10 P C -0.537 177.030 177.300 0.445 0.000 1.205 10 P CA 0.541 63.815 63.100 0.290 0.000 0.771 10 P CB 0.646 32.431 31.700 0.142 0.000 0.858 11 H N 0.587 119.793 119.070 0.227 0.000 2.948 11 H HA 0.557 5.113 4.556 0.000 0.000 0.315 11 H C -1.047 174.383 175.328 0.169 0.000 1.360 11 H CA -1.107 55.075 56.048 0.222 0.000 1.125 11 H CB 1.034 31.027 29.762 0.386 0.000 1.844 11 H HN 0.265 nan 8.280 nan 0.000 0.529 12 R N 0.831 121.394 120.500 0.106 0.000 2.562 12 R HA 0.575 4.915 4.340 0.000 0.000 0.298 12 R C -0.257 176.371 176.300 0.548 0.000 0.961 12 R CA -0.874 55.344 56.100 0.196 0.000 0.881 12 R CB 2.476 32.849 30.300 0.122 0.000 1.159 12 R HN 0.486 nan 8.270 nan 0.000 0.450 13 R N 1.777 122.586 120.500 0.515 0.000 2.589 13 R HA 0.245 4.585 4.340 0.000 0.000 0.293 13 R C -1.084 175.439 176.300 0.372 0.000 0.963 13 R CA -0.930 55.486 56.100 0.526 0.000 0.905 13 R CB 1.649 32.047 30.300 0.164 0.000 1.144 13 R HN 0.504 nan 8.270 nan 0.000 0.459 14 Y N 2.122 122.370 120.300 -0.087 0.000 2.313 14 Y HA 0.127 4.677 4.550 0.000 0.000 0.332 14 Y C -0.101 175.623 175.900 -0.292 0.000 1.071 14 Y CA -0.611 57.063 58.100 -0.710 0.000 1.169 14 Y CB 0.933 38.672 38.460 -1.201 0.000 1.192 14 Y HN 0.463 nan 8.280 nan 0.000 0.487 15 N N 8.372 126.455 118.700 -1.027 0.000 2.500 15 N HA 0.207 4.947 4.740 0.000 0.000 0.236 15 N C -2.178 172.440 175.510 -1.487 0.000 1.022 15 N CA -2.357 50.019 53.050 -1.123 0.000 0.935 15 N CB 1.270 39.288 38.487 -0.781 0.000 1.147 15 N HN 0.444 nan 8.380 nan 0.000 0.512 16 P HA -0.075 nan 4.420 nan 0.000 0.230 16 P C 1.402 178.310 177.300 -0.654 0.000 1.158 16 P CA 0.604 63.251 63.100 -0.755 0.000 0.769 16 P CB 0.610 32.043 31.700 -0.445 0.000 0.807 17 L N -0.236 120.506 121.223 -0.801 0.000 2.240 17 L HA -0.025 4.315 4.340 0.000 0.000 0.211 17 L C 2.300 178.970 176.870 -0.333 0.000 1.106 17 L CA 2.048 56.596 54.840 -0.486 0.000 0.793 17 L CB -0.577 41.255 42.059 -0.378 0.000 0.927 17 L HN 0.170 nan 8.230 nan 0.000 0.446 18 T N -5.981 108.329 114.554 -0.407 0.000 2.958 18 T HA 0.220 4.570 4.350 0.000 0.000 0.256 18 T C 1.333 175.853 174.700 -0.301 0.000 0.983 18 T CA 0.523 62.450 62.100 -0.288 0.000 0.924 18 T CB 0.967 69.678 68.868 -0.262 0.000 1.136 18 T HN 0.291 nan 8.240 nan 0.000 0.506 19 G N 1.655 110.153 108.800 -0.503 0.000 2.143 19 G HA2 -0.198 3.762 3.960 0.000 0.000 0.248 19 G HA3 -0.198 3.762 3.960 0.000 0.000 0.248 19 G C -0.194 174.499 174.900 -0.346 0.000 0.991 19 G CA 0.146 45.019 45.100 -0.377 0.000 0.689 19 G HN 0.695 nan 8.290 nan 0.000 0.522 20 Q N -1.331 118.157 119.800 -0.520 0.000 2.257 20 Q HA 0.579 4.919 4.340 0.000 0.000 0.262 20 Q C -0.273 175.508 176.000 -0.366 0.000 0.997 20 Q CA -0.669 54.970 55.803 -0.274 0.000 0.873 20 Q CB 1.395 30.038 28.738 -0.157 0.000 1.312 20 Q HN 0.355 nan 8.270 nan 0.000 0.450 21 W N 1.037 122.352 121.300 0.025 0.000 2.375 21 W HA 0.446 5.106 4.660 -0.000 0.000 0.336 21 W C -0.346 176.193 176.519 0.034 0.000 1.160 21 W CA -0.325 57.068 57.345 0.081 0.000 1.266 21 W CB 0.687 30.221 29.460 0.123 0.000 1.195 21 W HN 0.353 nan 8.180 nan 0.000 0.599 22 I N 2.957 123.720 120.570 0.321 0.000 2.436 22 I HA 0.231 4.401 4.170 0.000 0.000 0.289 22 I C -0.783 175.414 176.117 0.133 0.000 1.010 22 I CA -0.941 60.456 61.300 0.160 0.000 1.098 22 I CB 1.266 39.318 38.000 0.086 0.000 1.266 22 I HN 0.100 nan 8.210 nan 0.000 0.434 23 L N 8.036 129.307 121.223 0.081 0.000 2.265 23 L HA 0.628 4.968 4.340 0.000 0.000 0.288 23 L C -0.757 176.070 176.870 -0.072 0.000 1.058 23 L CA -0.047 54.806 54.840 0.021 0.000 0.809 23 L CB 0.980 43.080 42.059 0.068 0.000 1.179 23 L HN 0.379 nan 8.230 nan 0.000 0.429 24 V N 4.304 124.104 119.914 -0.189 0.000 2.384 24 V HA 0.442 4.562 4.120 0.000 0.000 0.287 24 V C 0.244 176.268 176.094 -0.117 0.000 1.020 24 V CA -0.380 61.792 62.300 -0.213 0.000 0.850 24 V CB 1.231 32.798 31.823 -0.426 0.000 0.987 24 V HN 0.823 nan 8.190 nan 0.000 0.436 25 S N 6.265 121.925 115.700 -0.067 0.000 2.062 25 S HA 0.388 4.858 4.470 0.000 0.000 0.163 25 S C -1.288 173.285 174.600 -0.045 0.000 1.612 25 S CA -1.337 56.849 58.200 -0.024 0.000 1.251 25 S CB 0.621 63.804 63.200 -0.028 0.000 1.174 25 S HN 0.631 nan 8.310 nan 0.000 0.428 26 P HA -0.234 nan 4.420 nan 0.000 0.233 26 P C 0.324 177.373 177.300 -0.418 0.000 1.146 26 P CA 1.952 64.890 63.100 -0.270 0.000 0.931 26 P CB -0.094 31.381 31.700 -0.375 0.000 0.777 27 H N -3.154 115.925 119.070 0.015 0.000 2.652 27 H HA 0.234 4.790 4.556 0.000 0.000 0.274 27 H C 1.923 177.261 175.328 0.017 0.000 1.021 27 H CA -0.358 55.700 56.048 0.015 0.000 1.187 27 H CB 0.063 29.837 29.762 0.019 0.000 1.505 27 H HN -0.115 nan 8.280 nan 0.000 0.530 28 R N 1.012 121.560 120.500 0.081 0.000 2.153 28 R HA -0.138 4.202 4.340 0.000 0.000 0.252 28 R C 1.824 178.166 176.300 0.070 0.000 1.158 28 R CA 1.241 57.378 56.100 0.062 0.000 0.975 28 R CB -0.561 29.754 30.300 0.024 0.000 0.871 28 R HN 0.356 nan 8.270 nan 0.000 0.450 29 A N 1.024 123.875 122.820 0.052 0.000 2.255 29 A HA -0.046 4.274 4.320 0.000 0.000 0.206 29 A C 1.510 179.145 177.584 0.084 0.000 1.193 29 A CA 0.664 52.733 52.037 0.054 0.000 0.794 29 A CB -0.111 18.897 19.000 0.013 0.000 0.794 29 A HN 0.089 nan 8.150 nan 0.000 0.481 30 K N 0.579 121.040 120.400 0.101 0.000 2.418 30 K HA -0.026 4.294 4.320 0.000 0.000 0.195 30 K C 0.872 177.529 176.600 0.096 0.000 1.035 30 K CA 0.147 56.493 56.287 0.099 0.000 1.003 30 K CB -0.087 32.471 32.500 0.097 0.000 0.793 30 K HN 0.820 nan 8.250 nan 0.000 0.494 31 R N 2.381 122.948 120.500 0.110 0.000 2.641 31 R HA 0.169 4.509 4.340 0.000 0.000 0.269 31 R C -2.366 174.028 176.300 0.156 0.000 1.074 31 R CA -1.358 54.813 56.100 0.119 0.000 1.133 31 R CB -0.730 29.648 30.300 0.129 0.000 1.029 31 R HN -0.246 nan 8.270 nan 0.000 0.488 32 P HA -0.088 nan 4.420 nan 0.000 0.265 32 P C -1.186 176.235 177.300 0.201 0.000 1.193 32 P CA -0.006 63.169 63.100 0.125 0.000 0.765 32 P CB 0.377 32.108 31.700 0.052 0.000 0.823 33 W N 4.586 125.900 121.300 0.024 0.000 2.322 33 W HA 0.244 4.904 4.660 0.000 0.000 0.321 33 W C -0.661 175.869 176.519 0.018 0.000 0.991 33 W CA -0.418 56.944 57.345 0.027 0.000 1.448 33 W CB 1.101 30.589 29.460 0.046 0.000 1.239 33 W HN 0.461 nan 8.180 nan 0.000 0.399 34 Q N 3.276 122.734 119.800 -0.569 0.000 2.186 34 Q HA 0.204 4.544 4.340 0.000 0.000 0.241 34 Q C 0.972 176.559 176.000 -0.688 0.000 0.849 34 Q CA -0.285 55.239 55.803 -0.466 0.000 1.053 34 Q CB 1.285 29.868 28.738 -0.258 0.000 1.146 34 Q HN 0.502 nan 8.270 nan 0.000 0.475 35 G N 0.168 108.148 108.800 -1.366 0.000 2.641 35 G HA2 0.613 4.573 3.960 0.000 0.000 0.239 35 G HA3 0.613 4.573 3.960 0.000 0.000 0.239 35 G C -0.446 174.342 174.900 -0.186 0.000 1.402 35 G CA -0.379 44.150 45.100 -0.951 0.000 1.046 35 G HN 0.326 nan 8.290 nan 0.000 0.565 36 A N -1.035 121.851 122.820 0.110 0.000 2.520 36 A HA 0.454 4.774 4.320 0.000 0.000 0.235 36 A C 0.150 177.991 177.584 0.429 0.000 1.065 36 A CA 0.351 52.552 52.037 0.274 0.000 0.764 36 A CB 0.250 19.455 19.000 0.343 0.000 1.002 36 A HN 0.370 nan 8.150 nan 0.000 0.502 37 Q N 1.193 121.150 119.800 0.262 0.000 2.357 37 Q HA 0.264 4.604 4.340 0.000 0.000 0.266 37 Q C -0.646 175.443 176.000 0.149 0.000 1.021 37 Q CA -0.608 55.327 55.803 0.219 0.000 0.784 37 Q CB 1.599 30.427 28.738 0.151 0.000 1.243 37 Q HN 0.807 nan 8.270 nan 0.000 0.465 38 E N 1.075 121.344 120.200 0.116 0.000 2.442 38 E HA 0.064 4.414 4.350 0.000 0.000 0.260 38 E C -0.516 176.106 176.600 0.037 0.000 1.148 38 E CA 0.577 57.009 56.400 0.054 0.000 0.976 38 E CB 0.543 30.234 29.700 -0.014 0.000 0.967 38 E HN 0.265 nan 8.360 nan 0.000 0.454 39 T N 4.405 118.973 114.554 0.023 0.000 2.842 39 T HA 0.384 4.734 4.350 0.000 0.000 0.308 39 T C -2.263 172.445 174.700 0.013 0.000 1.041 39 T CA -1.402 60.712 62.100 0.022 0.000 0.964 39 T CB 1.026 69.910 68.868 0.027 0.000 0.972 39 T HN 0.258 nan 8.240 nan 0.000 0.460 40 P HA 0.406 nan 4.420 nan 0.000 0.271 40 P C -0.210 177.113 177.300 0.038 0.000 1.218 40 P CA -0.585 62.533 63.100 0.029 0.000 0.780 40 P CB 0.401 32.122 31.700 0.036 0.000 0.901 41 A N 2.914 125.764 122.820 0.051 0.000 2.492 41 A HA 0.162 4.482 4.320 0.000 0.000 0.236 41 A C 0.113 177.734 177.584 0.061 0.000 1.078 41 A CA -0.147 51.921 52.037 0.052 0.000 0.773 41 A CB -0.325 18.709 19.000 0.058 0.000 1.023 41 A HN 0.537 nan 8.150 nan 0.000 0.504 42 K N 0.742 121.173 120.400 0.051 0.000 2.298 42 K HA 0.293 4.613 4.320 0.000 0.000 0.280 42 K C 0.465 177.105 176.600 0.067 0.000 1.032 42 K CA 0.004 56.323 56.287 0.053 0.000 0.958 42 K CB 0.655 33.181 32.500 0.042 0.000 0.978 42 K HN 0.709 nan 8.250 nan 0.000 0.472 43 Q N 2.146 121.989 119.800 0.072 0.000 2.482 43 Q HA -0.011 4.329 4.340 0.000 0.000 0.209 43 Q C -0.308 175.733 176.000 0.069 0.000 0.961 43 Q CA 0.205 56.060 55.803 0.087 0.000 0.945 43 Q CB 0.400 29.195 28.738 0.094 0.000 1.012 43 Q HN 0.466 nan 8.270 nan 0.000 0.515 44 V N 0.061 120.007 119.914 0.054 0.000 2.443 44 V HA 0.476 4.596 4.120 0.000 0.000 0.272 44 V C -1.531 174.590 176.094 0.045 0.000 1.002 44 V CA -0.697 61.630 62.300 0.046 0.000 0.840 44 V CB 0.784 32.631 31.823 0.040 0.000 1.042 44 V HN 0.187 nan 8.190 nan 0.000 0.446 45 L N 7.014 128.266 121.223 0.048 0.000 2.342 45 L HA 0.730 5.071 4.340 0.000 0.000 0.271 45 L C -2.066 174.846 176.870 0.069 0.000 1.008 45 L CA -1.788 53.094 54.840 0.070 0.000 0.818 45 L CB 2.755 44.865 42.059 0.085 0.000 1.296 45 L HN 0.463 nan 8.230 nan 0.000 0.427 46 P HA 0.182 nan 4.420 nan 0.000 0.278 46 P C 0.015 177.371 177.300 0.093 0.000 1.238 46 P CA -0.483 62.650 63.100 0.055 0.000 0.794 46 P CB 1.394 33.094 31.700 -0.000 0.000 0.955 47 A N 1.451 124.319 122.820 0.081 0.000 2.121 47 A HA -0.098 4.222 4.320 0.000 0.000 0.218 47 A C 0.728 178.415 177.584 0.173 0.000 1.154 47 A CA 1.305 53.400 52.037 0.097 0.000 0.679 47 A CB -1.006 18.031 19.000 0.061 0.000 0.795 47 A HN 0.767 nan 8.150 nan 0.000 0.458 48 H N -0.892 118.196 119.070 0.030 0.000 2.877 48 H HA 0.497 5.053 4.556 0.000 0.000 0.347 48 H C -2.064 173.207 175.328 -0.094 0.000 1.042 48 H CA -0.891 55.157 56.048 -0.000 0.000 1.276 48 H CB 1.259 31.012 29.762 -0.014 0.000 1.681 48 H HN 0.069 nan 8.280 nan 0.000 0.521 49 D N 6.298 126.192 120.400 -0.844 0.000 2.414 49 D HA 0.209 4.849 4.640 0.000 0.000 0.232 49 D C -1.867 173.985 176.300 -0.746 0.000 1.070 49 D CA -2.580 50.980 54.000 -0.733 0.000 0.839 49 D CB 2.135 42.347 40.800 -0.980 0.000 1.079 49 D HN 0.352 nan 8.370 nan 0.000 0.521 50 P HA -0.072 nan 4.420 nan 0.000 0.221 50 P C 0.208 177.412 177.300 -0.161 0.000 1.145 50 P CA 0.941 63.931 63.100 -0.184 0.000 0.795 50 P CB 0.483 32.152 31.700 -0.050 0.000 0.775 51 D N -1.875 118.386 120.400 -0.231 0.000 2.395 51 D HA 0.037 4.677 4.640 0.000 0.000 0.213 51 D C 0.103 176.190 176.300 -0.355 0.000 1.110 51 D CA -0.046 53.813 54.000 -0.235 0.000 0.835 51 D CB -0.302 40.367 40.800 -0.219 0.000 0.965 51 D HN 0.134 nan 8.370 nan 0.000 0.505 52 C N 1.297 120.409 119.300 -0.314 0.000 2.394 52 C HA 0.209 4.669 4.460 0.000 0.000 0.362 52 C C 1.661 176.595 174.990 -0.094 0.000 1.268 52 C CA -0.571 58.305 59.018 -0.237 0.000 1.828 52 C CB -1.479 26.193 27.740 -0.112 0.000 2.442 52 C HN 0.127 nan 8.230 nan 0.000 0.549 53 F N 3.996 123.976 119.950 0.050 0.000 2.408 53 F HA 0.005 4.532 4.527 0.000 0.000 0.300 53 F C 1.633 177.447 175.800 0.023 0.000 1.090 53 F CA 0.927 58.951 58.000 0.039 0.000 1.427 53 F CB -0.513 38.528 39.000 0.068 0.000 1.070 53 F HN 0.474 nan 8.300 nan 0.000 0.549 54 L N -1.748 119.582 121.223 0.178 0.000 2.513 54 L HA 0.103 4.443 4.340 0.000 0.000 0.222 54 L C 1.003 177.780 176.870 -0.154 0.000 1.096 54 L CA -0.064 54.772 54.840 -0.007 0.000 0.857 54 L CB -0.602 41.376 42.059 -0.135 0.000 1.026 54 L HN -0.016 nan 8.230 nan 0.000 0.469 55 C N 0.578 119.894 119.300 0.027 0.000 2.700 55 C HA 0.480 4.940 4.460 0.000 0.000 0.397 55 C C 1.266 176.414 174.990 0.264 0.000 1.301 55 C CA -1.152 57.979 59.018 0.189 0.000 2.219 55 C CB 0.060 27.866 27.740 0.110 0.000 2.699 55 C HN 0.499 nan 8.230 nan 0.000 0.669 56 A N 1.849 124.806 122.820 0.229 0.000 2.462 56 A HA 0.473 4.793 4.320 0.000 0.000 0.243 56 A C 1.328 178.947 177.584 0.058 0.000 1.076 56 A CA 0.569 52.642 52.037 0.059 0.000 0.773 56 A CB -0.507 18.281 19.000 -0.353 0.000 1.010 56 A HN 2.298 nan 8.150 nan 0.000 0.493 57 G N 1.566 110.372 108.800 0.010 0.000 2.166 57 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 57 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 57 G C 0.103 175.028 174.900 0.043 0.000 0.986 57 G CA 0.613 45.706 45.100 -0.011 0.000 0.683 57 G HN 0.852 nan 8.290 nan 0.000 0.527 58 N N -0.635 118.119 118.700 0.091 0.000 2.492 58 N HA 0.595 5.335 4.740 0.000 0.000 0.289 58 N C 0.360 175.915 175.510 0.075 0.000 1.133 58 N CA 0.083 53.196 53.050 0.105 0.000 0.961 58 N CB 1.850 40.414 38.487 0.129 0.000 1.186 58 N HN 0.683 nan 8.380 nan 0.000 0.493 59 V N -0.515 119.454 119.914 0.093 0.000 2.509 59 V HA 0.532 4.652 4.120 0.000 0.000 0.284 59 V C 0.663 176.841 176.094 0.141 0.000 1.047 59 V CA -0.810 61.534 62.300 0.073 0.000 0.952 59 V CB 0.698 32.551 31.823 0.050 0.000 0.988 59 V HN 0.441 nan 8.190 nan 0.000 0.469 60 R N 2.543 123.047 120.500 0.006 0.000 2.738 60 R HA 0.274 4.614 4.340 0.000 0.000 0.275 60 R C 1.374 177.451 176.300 -0.371 0.000 1.121 60 R CA 0.021 56.048 56.100 -0.122 0.000 1.207 60 R CB 0.862 31.034 30.300 -0.213 0.000 1.141 60 R HN 0.662 nan 8.270 nan 0.000 0.571 61 V N 1.026 120.333 119.914 -1.013 0.000 2.439 61 V HA -0.249 3.871 4.120 0.000 0.000 0.253 61 V C 2.023 177.942 176.094 -0.291 0.000 1.074 61 V CA 2.728 64.485 62.300 -0.906 0.000 1.076 61 V CB -0.569 30.751 31.823 -0.838 0.000 0.664 61 V HN 1.030 nan 8.190 nan 0.000 0.461 62 T N -3.233 111.191 114.554 -0.217 0.000 3.169 62 T HA 0.357 4.708 4.350 0.000 0.000 0.250 62 T C 1.497 176.141 174.700 -0.092 0.000 1.111 62 T CA 0.875 62.897 62.100 -0.130 0.000 1.010 62 T CB 0.298 69.078 68.868 -0.147 0.000 0.984 62 T HN 1.236 nan 8.240 nan 0.000 0.537 63 G N 1.287 110.040 108.800 -0.079 0.000 2.253 63 G HA2 -0.231 3.729 3.960 0.000 0.000 0.251 63 G HA3 -0.231 3.729 3.960 0.000 0.000 0.251 63 G C -0.177 174.696 174.900 -0.045 0.000 0.998 63 G CA 0.005 45.081 45.100 -0.040 0.000 0.621 63 G HN 0.606 nan 8.290 nan 0.000 0.524 64 D N 1.292 121.648 120.400 -0.074 0.000 2.425 64 D HA 0.280 4.920 4.640 0.000 0.000 0.247 64 D C 0.459 176.715 176.300 -0.073 0.000 1.147 64 D CA 0.369 54.324 54.000 -0.074 0.000 0.879 64 D CB 1.061 41.800 40.800 -0.101 0.000 1.179 64 D HN 0.302 nan 8.370 nan 0.000 0.456 65 K N 2.494 122.861 120.400 -0.054 0.000 2.234 65 K HA 0.093 4.413 4.320 0.000 0.000 0.282 65 K C -0.166 176.390 176.600 -0.074 0.000 1.039 65 K CA -0.631 55.628 56.287 -0.046 0.000 0.928 65 K CB 0.684 33.166 32.500 -0.030 0.000 1.039 65 K HN 0.302 nan 8.250 nan 0.000 0.470 66 N N 4.275 122.928 118.700 -0.078 0.000 2.503 66 N HA 0.232 4.972 4.740 0.000 0.000 0.267 66 N C -2.356 173.058 175.510 -0.160 0.000 1.214 66 N CA -1.280 51.679 53.050 -0.151 0.000 0.959 66 N CB 0.582 39.023 38.487 -0.078 0.000 1.142 66 N HN 0.416 nan 8.380 nan 0.000 0.455 67 P HA 0.134 nan 4.420 nan 0.000 0.275 67 P C -0.581 176.667 177.300 -0.086 0.000 1.266 67 P CA -0.232 62.767 63.100 -0.168 0.000 0.793 67 P CB 0.587 32.168 31.700 -0.199 0.000 1.074 68 D N 0.207 120.566 120.400 -0.068 0.000 2.845 68 D HA 0.056 4.696 4.640 0.000 0.000 0.235 68 D C 0.147 176.392 176.300 -0.091 0.000 1.158 68 D CA 0.032 53.977 54.000 -0.092 0.000 0.990 68 D CB -1.006 39.742 40.800 -0.087 0.000 1.094 68 D HN 0.381 nan 8.370 nan 0.000 0.486 69 Y N -0.356 119.845 120.300 -0.164 0.000 2.497 69 Y HA 0.156 4.706 4.550 0.000 0.000 0.334 69 Y C 1.332 177.217 175.900 -0.025 0.000 1.199 69 Y CA -0.449 57.587 58.100 -0.107 0.000 1.425 69 Y CB 0.586 38.959 38.460 -0.146 0.000 1.291 69 Y HN -0.067 nan 8.280 nan 0.000 0.562 70 T N -0.172 114.361 114.554 -0.035 0.000 2.959 70 T HA 0.478 4.828 4.350 0.000 0.000 0.254 70 T C 0.824 175.557 174.700 0.054 0.000 1.003 70 T CA 0.198 62.261 62.100 -0.062 0.000 0.950 70 T CB -0.055 68.794 68.868 -0.032 0.000 1.090 70 T HN 0.882 nan 8.240 nan 0.000 0.503 71 G N 1.908 110.836 108.800 0.214 0.000 3.414 71 G HA2 0.515 4.476 3.960 0.000 0.000 0.189 71 G HA3 0.515 4.476 3.960 0.000 0.000 0.189 71 G C -0.009 175.131 174.900 0.399 0.000 1.329 71 G CA 0.145 45.381 45.100 0.227 0.000 0.851 71 G HN 0.559 nan 8.290 nan 0.000 0.671 72 T N -2.441 112.277 114.554 0.273 0.000 2.882 72 T HA 0.537 4.887 4.350 0.000 0.000 0.287 72 T C -1.094 173.731 174.700 0.208 0.000 1.014 72 T CA -0.290 61.954 62.100 0.241 0.000 1.049 72 T CB 1.677 70.615 68.868 0.117 0.000 1.001 72 T HN 0.632 nan 8.240 nan 0.000 0.525 73 Y N 0.842 121.045 120.300 -0.162 0.000 2.401 73 Y HA 0.567 5.117 4.550 0.000 0.000 0.330 73 Y C -1.867 173.935 175.900 -0.162 0.000 1.071 73 Y CA -1.742 56.153 58.100 -0.342 0.000 1.049 73 Y CB 1.435 39.169 38.460 -1.210 0.000 1.239 73 Y HN 0.699 nan 8.280 nan 0.000 0.437 74 V N 8.178 127.798 119.914 -0.490 0.000 2.540 74 V HA 0.627 4.747 4.120 0.000 0.000 0.302 74 V C -0.933 174.860 176.094 -0.503 0.000 1.035 74 V CA -0.699 61.311 62.300 -0.483 0.000 0.873 74 V CB 1.273 32.967 31.823 -0.216 0.000 0.992 74 V HN 0.619 nan 8.190 nan 0.000 0.428 75 F N 0.887 120.487 119.950 -0.583 0.000 2.613 75 F HA 0.724 5.251 4.527 -0.000 0.000 0.310 75 F C -0.089 175.581 175.800 -0.215 0.000 1.085 75 F CA -0.891 56.882 58.000 -0.378 0.000 0.945 75 F CB 1.233 39.979 39.000 -0.422 0.000 1.298 75 F HN 0.284 nan 8.300 nan 0.000 0.455 76 T N 2.529 117.089 114.554 0.010 0.000 2.928 76 T HA 0.029 4.379 4.350 0.000 0.000 0.305 76 T C 0.095 174.751 174.700 -0.073 0.000 1.035 76 T CA -0.007 62.046 62.100 -0.078 0.000 1.145 76 T CB -0.125 68.728 68.868 -0.026 0.000 0.963 76 T HN 0.651 nan 8.240 nan 0.000 0.545 77 N N 2.484 121.069 118.700 -0.192 0.000 2.458 77 N HA -0.055 4.685 4.740 0.000 0.000 0.258 77 N C 0.750 176.255 175.510 -0.008 0.000 1.219 77 N CA -0.081 52.904 53.050 -0.109 0.000 0.902 77 N CB 0.753 39.192 38.487 -0.079 0.000 1.076 77 N HN 0.480 nan 8.380 nan 0.000 0.455 78 D N 2.258 122.703 120.400 0.076 0.000 2.264 78 D HA -0.115 4.525 4.640 0.000 0.000 0.208 78 D C -0.026 175.891 176.300 -0.638 0.000 0.966 78 D CA 1.259 55.127 54.000 -0.220 0.000 0.864 78 D CB 0.041 40.713 40.800 -0.212 0.000 0.933 78 D HN 0.480 nan 8.370 nan 0.000 0.499 79 F N 0.628 120.570 119.950 -0.013 0.000 2.627 79 F HA 0.426 4.953 4.527 -0.000 0.000 0.329 79 F C 0.478 176.222 175.800 -0.094 0.000 1.378 79 F CA -0.946 57.031 58.000 -0.037 0.000 1.134 79 F CB 0.315 39.311 39.000 -0.007 0.000 1.229 79 F HN -0.253 nan 8.300 nan 0.000 0.537 80 A N 0.496 123.267 122.820 -0.082 0.000 2.555 80 A HA 0.404 4.724 4.320 0.000 0.000 0.233 80 A C 1.411 178.827 177.584 -0.281 0.000 1.060 80 A CA 0.665 52.579 52.037 -0.205 0.000 0.759 80 A CB 0.326 19.193 19.000 -0.221 0.000 0.995 80 A HN 0.710 nan 8.150 nan 0.000 0.506 81 A N 1.749 124.210 122.820 -0.597 0.000 2.081 81 A HA 0.476 4.796 4.320 0.000 0.000 0.214 81 A C 0.502 177.860 177.584 -0.378 0.000 1.158 81 A CA 0.769 52.442 52.037 -0.607 0.000 0.724 81 A CB -0.231 18.031 19.000 -1.231 0.000 0.826 81 A HN 0.703 nan 8.150 nan 0.000 0.463 82 L N -2.180 118.825 121.223 -0.362 0.000 2.415 82 L HA 0.738 5.078 4.340 0.000 0.000 0.256 82 L C -0.652 176.120 176.870 -0.162 0.000 1.010 82 L CA -0.400 54.321 54.840 -0.198 0.000 0.826 82 L CB 2.051 44.008 42.059 -0.170 0.000 1.405 82 L HN 0.123 nan 8.230 nan 0.000 0.410 83 M N -0.651 118.900 119.600 -0.082 0.000 2.619 83 M HA 0.360 4.840 4.480 0.000 0.000 0.297 83 M C 0.755 177.064 176.300 0.014 0.000 1.229 83 M CA -0.250 55.021 55.300 -0.047 0.000 0.860 83 M CB 2.397 34.976 32.600 -0.034 0.000 1.741 83 M HN 0.629 nan 8.290 nan 0.000 0.462 84 S N -0.611 115.119 115.700 0.050 0.000 2.428 84 S HA -0.066 4.405 4.470 0.000 0.000 0.230 84 S C 0.601 175.255 174.600 0.089 0.000 1.014 84 S CA 1.364 59.640 58.200 0.126 0.000 0.957 84 S CB -0.477 62.800 63.200 0.128 0.000 0.784 84 S HN 0.783 nan 8.310 nan 0.000 0.499 85 D N 0.367 120.794 120.400 0.046 0.000 2.462 85 D HA 0.178 4.818 4.640 0.000 0.000 0.221 85 D C -0.238 176.076 176.300 0.024 0.000 1.173 85 D CA -0.296 53.723 54.000 0.032 0.000 0.831 85 D CB -0.673 40.136 40.800 0.015 0.000 1.001 85 D HN 0.097 nan 8.370 nan 0.000 0.499 86 T N 3.260 117.830 114.554 0.028 0.000 2.934 86 T HA 0.164 4.514 4.350 0.000 0.000 0.306 86 T C -2.140 172.572 174.700 0.021 0.000 1.042 86 T CA -0.588 61.523 62.100 0.018 0.000 1.145 86 T CB 0.684 69.562 68.868 0.017 0.000 0.982 86 T HN 0.160 nan 8.240 nan 0.000 0.544 87 P HA 0.198 nan 4.420 nan 0.000 0.272 87 P C -0.442 176.864 177.300 0.009 0.000 1.223 87 P CA -0.521 62.584 63.100 0.009 0.000 0.784 87 P CB 0.458 32.160 31.700 0.002 0.000 0.923 88 D N 0.091 120.497 120.400 0.010 0.000 2.472 88 D HA 0.236 4.876 4.640 0.000 0.000 0.237 88 D C 0.559 176.855 176.300 -0.007 0.000 1.141 88 D CA 0.476 54.480 54.000 0.007 0.000 0.875 88 D CB 0.227 41.032 40.800 0.008 0.000 1.192 88 D HN 0.352 nan 8.370 nan 0.000 0.450 89 A N 3.275 126.085 122.820 -0.017 0.000 2.304 89 A HA 0.481 4.801 4.320 0.000 0.000 0.271 89 A C -2.133 175.430 177.584 -0.035 0.000 1.091 89 A CA -1.218 50.802 52.037 -0.030 0.000 0.812 89 A CB 0.171 19.145 19.000 -0.044 0.000 1.056 89 A HN 0.367 nan 8.150 nan 0.000 0.489 90 P HA 0.190 nan 4.420 nan 0.000 0.263 90 P C -0.855 176.399 177.300 -0.076 0.000 1.601 90 P CA 0.155 63.226 63.100 -0.048 0.000 1.161 90 P CB -0.272 31.403 31.700 -0.042 0.000 1.730 91 E N 1.257 121.404 120.200 -0.089 0.000 2.290 91 E HA 0.291 4.641 4.350 0.000 0.000 0.277 91 E C 0.647 177.085 176.600 -0.270 0.000 1.035 91 E CA -0.335 55.979 56.400 -0.144 0.000 0.873 91 E CB 0.605 30.242 29.700 -0.105 0.000 1.029 91 E HN 0.374 nan 8.360 nan 0.000 0.419 92 S N 2.443 117.937 115.700 -0.343 0.000 2.801 92 S HA 0.347 4.817 4.470 0.000 0.000 0.312 92 S C 0.246 174.395 174.600 -0.751 0.000 1.112 92 S CA -0.787 57.103 58.200 -0.517 0.000 0.943 92 S CB 0.946 64.012 63.200 -0.224 0.000 1.269 92 S HN 0.638 nan 8.310 nan 0.000 0.558 93 H N -0.651 118.416 119.070 -0.006 0.000 2.923 93 H HA 0.344 4.901 4.556 0.000 0.000 0.268 93 H C -0.700 174.624 175.328 -0.006 0.000 1.148 93 H CA -0.422 55.623 56.048 -0.005 0.000 1.146 93 H CB -0.227 29.533 29.762 -0.003 0.000 1.607 93 H HN 0.604 nan 8.280 nan 0.000 0.566 94 D N 4.010 124.418 120.400 0.013 0.000 2.479 94 D HA -0.035 4.605 4.640 0.000 0.000 0.257 94 D C -1.430 174.877 176.300 0.011 0.000 1.230 94 D CA -1.218 52.786 54.000 0.008 0.000 0.912 94 D CB 1.325 42.110 40.800 -0.025 0.000 1.130 94 D HN 0.151 nan 8.370 nan 0.000 0.515 95 P HA -0.005 nan 4.420 nan 0.000 0.242 95 P C 0.820 178.123 177.300 0.004 0.000 1.197 95 P CA 0.646 63.755 63.100 0.015 0.000 0.765 95 P CB 0.260 31.971 31.700 0.017 0.000 0.936 96 L N -2.548 118.674 121.223 -0.001 0.000 2.641 96 L HA 0.326 4.666 4.340 0.000 0.000 0.207 96 L C 1.167 178.030 176.870 -0.012 0.000 1.049 96 L CA 0.347 55.183 54.840 -0.006 0.000 0.866 96 L CB -0.192 41.864 42.059 -0.005 0.000 1.264 96 L HN -0.209 nan 8.230 nan 0.000 0.483 97 M N 2.135 121.725 119.600 -0.017 0.000 2.007 97 M HA 0.405 4.885 4.480 0.000 0.000 0.285 97 M C -1.106 175.172 176.300 -0.036 0.000 0.893 97 M CA -0.205 55.081 55.300 -0.025 0.000 0.925 97 M CB 1.545 34.132 32.600 -0.023 0.000 1.568 97 M HN 0.120 nan 8.290 nan 0.000 0.414 98 R N 1.469 121.944 120.500 -0.042 0.000 2.778 98 R HA 0.940 5.280 4.340 0.000 0.000 0.277 98 R C -0.686 175.576 176.300 -0.064 0.000 0.977 98 R CA -0.747 55.317 56.100 -0.060 0.000 0.950 98 R CB 1.879 32.141 30.300 -0.064 0.000 1.165 98 R HN 0.795 nan 8.270 nan 0.000 0.474 99 C N -0.755 118.498 119.300 -0.078 0.000 3.154 99 C HA 0.707 5.167 4.460 0.000 0.000 0.312 99 C C -1.036 173.899 174.990 -0.091 0.000 1.349 99 C CA -0.608 58.362 59.018 -0.081 0.000 1.518 99 C CB 1.912 29.610 27.740 -0.070 0.000 1.934 99 C HN 0.965 nan 8.230 nan 0.000 0.462 100 Q N 0.651 120.387 119.800 -0.105 0.000 2.462 100 Q HA 0.530 4.870 4.340 0.000 0.000 0.285 100 Q C -0.796 175.135 176.000 -0.116 0.000 1.035 100 Q CA -0.409 55.329 55.803 -0.109 0.000 0.799 100 Q CB 2.745 31.401 28.738 -0.136 0.000 1.452 100 Q HN 0.900 nan 8.270 nan 0.000 0.404 101 S N 0.457 116.111 115.700 -0.076 0.000 2.584 101 S HA 0.575 5.045 4.470 0.000 0.000 0.270 101 S C -0.588 173.973 174.600 -0.064 0.000 1.346 101 S CA -0.419 57.756 58.200 -0.043 0.000 1.018 101 S CB 0.850 64.055 63.200 0.008 0.000 0.899 101 S HN 0.588 nan 8.310 nan 0.000 0.542 102 A N 2.264 125.087 122.820 0.006 0.000 2.547 102 A HA 0.611 4.931 4.320 0.000 0.000 0.279 102 A C -0.369 177.323 177.584 0.181 0.000 1.088 102 A CA -0.788 51.314 52.037 0.108 0.000 0.796 102 A CB 0.879 19.876 19.000 -0.005 0.000 1.308 102 A HN 0.734 nan 8.150 nan 0.000 0.415 103 R N 0.599 121.251 120.500 0.254 0.000 2.902 103 R HA 0.901 5.241 4.340 0.000 0.000 0.258 103 R C 0.556 176.897 176.300 0.068 0.000 1.071 103 R CA 0.231 56.434 56.100 0.170 0.000 1.024 103 R CB 2.182 32.616 30.300 0.224 0.000 1.184 103 R HN 1.452 nan 8.270 nan 0.000 0.492 104 G N -0.594 108.152 108.800 -0.090 0.000 2.373 104 G HA2 0.203 4.163 3.960 0.000 0.000 0.250 104 G HA3 0.203 4.163 3.960 0.000 0.000 0.250 104 G C -1.269 173.398 174.900 -0.387 0.000 1.304 104 G CA -0.046 44.670 45.100 -0.639 0.000 0.948 104 G HN 0.631 nan 8.290 nan 0.000 0.474 105 T N -1.384 112.912 114.554 -0.430 0.000 2.739 105 T HA 0.701 5.051 4.350 0.000 0.000 0.303 105 T C -1.538 173.002 174.700 -0.268 0.000 1.389 105 T CA 0.492 62.434 62.100 -0.264 0.000 1.001 105 T CB 1.435 70.219 68.868 -0.140 0.000 1.436 105 T HN 1.331 nan 8.240 nan 0.000 0.500 106 S N 1.165 116.715 115.700 -0.249 0.000 2.614 106 S HA 0.670 5.140 4.470 0.000 0.000 0.288 106 S C -0.939 173.585 174.600 -0.127 0.000 1.137 106 S CA -0.857 57.222 58.200 -0.202 0.000 0.992 106 S CB 1.398 64.318 63.200 -0.467 0.000 1.026 106 S HN 0.646 nan 8.310 nan 0.000 0.486 107 R N 1.119 121.573 120.500 -0.077 0.000 2.803 107 R HA 0.789 5.129 4.340 0.000 0.000 0.276 107 R C -1.284 174.821 176.300 -0.326 0.000 0.978 107 R CA -0.940 55.020 56.100 -0.232 0.000 0.939 107 R CB 1.674 31.850 30.300 -0.207 0.000 1.179 107 R HN 0.370 nan 8.270 nan 0.000 0.472 108 V N 3.090 122.616 119.914 -0.647 0.000 2.555 108 V HA 0.478 4.598 4.120 0.000 0.000 0.302 108 V C -0.326 175.385 176.094 -0.638 0.000 1.038 108 V CA -0.773 61.098 62.300 -0.714 0.000 0.887 108 V CB 1.877 33.090 31.823 -1.017 0.000 0.991 108 V HN 0.649 nan 8.190 nan 0.000 0.434 109 I N 4.270 124.589 120.570 -0.419 0.000 2.418 109 I HA 0.509 4.679 4.170 0.000 0.000 0.287 109 I C -0.591 175.335 176.117 -0.318 0.000 1.008 109 I CA -0.146 60.971 61.300 -0.305 0.000 1.104 109 I CB 1.004 38.934 38.000 -0.117 0.000 1.264 109 I HN 0.611 nan 8.210 nan 0.000 0.438 110 C N 7.387 126.580 119.300 -0.179 0.000 2.394 110 C HA 0.286 4.746 4.460 0.000 0.000 0.362 110 C C 1.402 176.486 174.990 0.156 0.000 1.268 110 C CA -0.468 58.547 59.018 -0.005 0.000 1.828 110 C CB -0.058 27.751 27.740 0.115 0.000 2.442 110 C HN 0.837 nan 8.230 nan 0.000 0.549 111 F N 2.120 122.195 119.950 0.208 0.000 2.171 111 F HA -0.002 4.526 4.527 0.000 0.000 0.300 111 F C 1.685 177.593 175.800 0.180 0.000 1.090 111 F CA 1.378 59.457 58.000 0.132 0.000 1.293 111 F CB -0.475 38.581 39.000 0.093 0.000 1.013 111 F HN 0.705 nan 8.300 nan 0.000 0.486 112 S N -2.143 113.849 115.700 0.488 0.000 2.595 112 S HA 0.345 4.815 4.470 0.000 0.000 0.270 112 S C -2.624 172.283 174.600 0.512 0.000 1.145 112 S CA -0.940 57.515 58.200 0.424 0.000 0.825 112 S CB 1.524 64.857 63.200 0.221 0.000 1.107 112 S HN -0.220 nan 8.310 nan 0.000 0.461 113 P HA 0.097 nan 4.420 nan 0.000 0.233 113 P C -0.146 177.263 177.300 0.181 0.000 1.167 113 P CA 0.614 63.712 63.100 -0.003 0.000 0.770 113 P CB -0.326 31.124 31.700 -0.418 0.000 0.837 114 D N -0.141 120.327 120.400 0.113 0.000 2.346 114 D HA -0.059 4.581 4.640 0.000 0.000 0.260 114 D C 0.981 177.241 176.300 -0.066 0.000 1.252 114 D CA 0.011 54.042 54.000 0.051 0.000 0.895 114 D CB 0.275 41.085 40.800 0.016 0.000 1.097 114 D HN 0.108 nan 8.370 nan 0.000 0.489 115 H N 2.076 121.061 119.070 -0.141 0.000 2.456 115 H HA -0.107 4.449 4.556 0.000 0.000 0.296 115 H C 1.610 176.795 175.328 -0.239 0.000 1.079 115 H CA 2.026 57.873 56.048 -0.334 0.000 1.322 115 H CB 0.549 30.242 29.762 -0.114 0.000 1.388 115 H HN 0.302 nan 8.280 nan 0.000 0.538 116 S N -1.342 114.285 115.700 -0.121 0.000 2.540 116 S HA 0.195 4.665 4.470 0.000 0.000 0.218 116 S C 0.395 174.925 174.600 -0.116 0.000 0.977 116 S CA -0.616 57.517 58.200 -0.112 0.000 0.918 116 S CB 0.364 63.552 63.200 -0.021 0.000 0.806 116 S HN 0.147 nan 8.310 nan 0.000 0.496 117 K N 3.213 123.544 120.400 -0.114 0.000 2.240 117 K HA 0.349 4.669 4.320 0.000 0.000 0.271 117 K C -0.104 176.460 176.600 -0.061 0.000 1.018 117 K CA -0.228 56.004 56.287 -0.092 0.000 0.874 117 K CB 1.513 33.973 32.500 -0.067 0.000 1.098 117 K HN 0.451 nan 8.250 nan 0.000 0.458 118 T N -0.332 114.174 114.554 -0.080 0.000 2.902 118 T HA 0.239 4.589 4.350 0.000 0.000 0.280 118 T C 1.654 176.334 174.700 -0.032 0.000 0.992 118 T CA -0.866 61.223 62.100 -0.019 0.000 1.015 118 T CB 0.709 69.564 68.868 -0.022 0.000 1.044 118 T HN 0.445 nan 8.240 nan 0.000 0.520 119 L N 1.193 122.424 121.223 0.013 0.000 2.021 119 L HA -0.068 4.272 4.340 0.000 0.000 0.215 119 L C -0.243 176.595 176.870 -0.053 0.000 1.074 119 L CA 1.817 56.622 54.840 -0.058 0.000 0.760 119 L CB -1.602 40.452 42.059 -0.009 0.000 0.889 119 L HN 0.627 nan 8.230 nan 0.000 0.433 120 P HA -0.160 nan 4.420 nan 0.000 0.220 120 P C 0.673 177.892 177.300 -0.136 0.000 1.148 120 P CA 1.314 64.395 63.100 -0.031 0.000 0.803 120 P CB -0.081 31.675 31.700 0.093 0.000 0.782 121 E N -0.798 119.257 120.200 -0.241 0.000 2.437 121 E HA 0.178 4.528 4.350 0.000 0.000 0.189 121 E C 0.423 176.940 176.600 -0.139 0.000 1.054 121 E CA -0.167 56.083 56.400 -0.251 0.000 0.874 121 E CB -0.128 29.357 29.700 -0.360 0.000 1.011 121 E HN 0.296 nan 8.360 nan 0.000 0.474 122 L N 1.250 122.409 121.223 -0.106 0.000 2.334 122 L HA 0.270 4.610 4.340 0.000 0.000 0.272 122 L C 0.662 177.488 176.870 -0.073 0.000 1.020 122 L CA -1.046 53.746 54.840 -0.081 0.000 0.812 122 L CB 1.645 43.655 42.059 -0.082 0.000 1.264 122 L HN 0.045 nan 8.230 nan 0.000 0.439 123 S N 0.932 116.597 115.700 -0.058 0.000 2.569 123 S HA 0.030 4.500 4.470 0.000 0.000 0.274 123 S C 1.002 175.566 174.600 -0.060 0.000 1.353 123 S CA -0.603 57.567 58.200 -0.051 0.000 1.023 123 S CB 1.109 64.285 63.200 -0.039 0.000 0.876 123 S HN 0.377 nan 8.310 nan 0.000 0.540 124 V N 3.101 122.984 119.914 -0.052 0.000 2.626 124 V HA -0.073 4.047 4.120 0.000 0.000 0.252 124 V C 2.765 178.823 176.094 -0.060 0.000 1.067 124 V CA 2.053 64.319 62.300 -0.057 0.000 1.081 124 V CB -1.618 30.181 31.823 -0.041 0.000 0.686 124 V HN 0.994 nan 8.190 nan 0.000 0.468 125 A N 0.125 122.916 122.820 -0.048 0.000 1.855 125 A HA -0.093 4.227 4.320 0.000 0.000 0.215 125 A C 2.467 180.016 177.584 -0.057 0.000 1.191 125 A CA 1.930 53.941 52.037 -0.044 0.000 0.613 125 A CB -0.888 18.093 19.000 -0.031 0.000 0.829 125 A HN 0.540 nan 8.150 nan 0.000 0.442 126 A N -0.177 122.610 122.820 -0.055 0.000 1.892 126 A HA -0.127 4.193 4.320 0.000 0.000 0.218 126 A C 2.168 179.687 177.584 -0.109 0.000 1.188 126 A CA 1.732 53.734 52.037 -0.058 0.000 0.631 126 A CB -0.774 18.199 19.000 -0.045 0.000 0.822 126 A HN 0.483 nan 8.150 nan 0.000 0.447 127 L N -0.865 120.279 121.223 -0.132 0.000 2.131 127 L HA -0.161 4.179 4.340 0.000 0.000 0.210 127 L C 2.709 179.446 176.870 -0.222 0.000 1.092 127 L CA 1.702 56.422 54.840 -0.200 0.000 0.759 127 L CB -0.791 41.164 42.059 -0.173 0.000 0.903 127 L HN 0.327 nan 8.230 nan 0.000 0.435 128 T N -1.170 113.295 114.554 -0.148 0.000 2.867 128 T HA -0.132 4.218 4.350 0.000 0.000 0.268 128 T C 1.809 176.415 174.700 -0.157 0.000 1.057 128 T CA 0.942 62.961 62.100 -0.135 0.000 1.136 128 T CB -0.085 68.736 68.868 -0.078 0.000 0.874 128 T HN 0.258 nan 8.240 nan 0.000 0.466 129 E N 1.034 121.150 120.200 -0.138 0.000 2.077 129 E HA -0.042 4.308 4.350 0.000 0.000 0.193 129 E C 2.226 178.704 176.600 -0.203 0.000 0.989 129 E CA 0.792 57.120 56.400 -0.121 0.000 0.800 129 E CB -0.437 29.226 29.700 -0.062 0.000 0.746 129 E HN 0.521 nan 8.360 nan 0.000 0.452 130 I N 0.576 120.960 120.570 -0.310 0.000 2.151 130 I HA -0.283 3.887 4.170 0.000 0.000 0.243 130 I C 2.425 178.019 176.117 -0.871 0.000 1.080 130 I CA 0.887 61.846 61.300 -0.567 0.000 1.339 130 I CB -0.392 37.185 38.000 -0.704 0.000 1.039 130 I HN -0.051 nan 8.210 nan 0.000 0.409 131 V N 0.783 120.281 119.914 -0.693 0.000 2.287 131 V HA -0.340 3.780 4.120 0.000 0.000 0.248 131 V C 2.526 178.507 176.094 -0.189 0.000 1.053 131 V CA 2.025 64.064 62.300 -0.435 0.000 1.027 131 V CB -0.735 30.972 31.823 -0.193 0.000 0.646 131 V HN 0.405 nan 8.190 nan 0.000 0.447 132 K N -0.406 119.898 120.400 -0.161 0.000 2.074 132 K HA -0.216 4.104 4.320 0.000 0.000 0.209 132 K C 2.217 178.783 176.600 -0.056 0.000 1.048 132 K CA 2.071 58.310 56.287 -0.081 0.000 0.926 132 K CB -0.295 32.162 32.500 -0.071 0.000 0.713 132 K HN 0.531 nan 8.250 nan 0.000 0.444 133 T N 0.036 114.530 114.554 -0.100 0.000 2.737 133 T HA -0.146 4.204 4.350 0.000 0.000 0.265 133 T C 1.299 176.037 174.700 0.065 0.000 1.038 133 T CA 1.210 63.285 62.100 -0.042 0.000 1.144 133 T CB -0.223 68.601 68.868 -0.073 0.000 0.866 133 T HN 0.349 nan 8.240 nan 0.000 0.434 134 W N 2.206 123.479 121.300 -0.046 0.000 2.338 134 W HA -0.074 4.586 4.660 0.000 0.000 0.304 134 W C 2.397 178.844 176.519 -0.121 0.000 1.212 134 W CA 0.483 57.776 57.345 -0.086 0.000 1.264 134 W CB -1.196 28.175 29.460 -0.148 0.000 1.142 134 W HN 0.472 nan 8.180 nan 0.000 0.512 135 Q N -0.171 119.702 119.800 0.123 0.000 2.020 135 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 135 Q C 2.058 178.071 176.000 0.021 0.000 0.982 135 Q CA 1.707 57.529 55.803 0.032 0.000 0.838 135 Q CB -0.544 28.195 28.738 0.002 0.000 0.899 135 Q HN 0.345 nan 8.270 nan 0.000 0.423 136 E N 0.287 120.497 120.200 0.017 0.000 2.070 136 E HA -0.229 4.121 4.350 0.000 0.000 0.197 136 E C 2.253 178.849 176.600 -0.007 0.000 1.004 136 E CA 1.118 57.520 56.400 0.002 0.000 0.805 136 E CB 0.067 29.767 29.700 -0.000 0.000 0.744 136 E HN 0.293 nan 8.360 nan 0.000 0.451 137 Q N -0.130 119.674 119.800 0.008 0.000 2.061 137 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 137 Q C 2.374 178.345 176.000 -0.049 0.000 0.984 137 Q CA 1.641 57.438 55.803 -0.011 0.000 0.846 137 Q CB -0.677 28.074 28.738 0.021 0.000 0.902 137 Q HN 0.301 nan 8.270 nan 0.000 0.421 138 T N 1.547 116.080 114.554 -0.036 0.000 2.746 138 T HA -0.106 4.244 4.350 0.000 0.000 0.267 138 T C 1.900 176.512 174.700 -0.146 0.000 1.039 138 T CA 1.459 63.515 62.100 -0.072 0.000 1.142 138 T CB -0.245 68.619 68.868 -0.006 0.000 0.866 138 T HN 0.428 nan 8.240 nan 0.000 0.444 139 A N 1.275 124.059 122.820 -0.061 0.000 1.873 139 A HA -0.109 4.211 4.320 0.000 0.000 0.215 139 A C 2.255 179.740 177.584 -0.164 0.000 1.186 139 A CA 1.732 53.730 52.037 -0.064 0.000 0.616 139 A CB -0.566 18.431 19.000 -0.004 0.000 0.823 139 A HN 0.583 nan 8.150 nan 0.000 0.442 140 E N 0.012 120.138 120.200 -0.124 0.000 2.017 140 E HA -0.176 4.174 4.350 0.000 0.000 0.193 140 E C 2.009 178.510 176.600 -0.165 0.000 0.997 140 E CA 1.340 57.670 56.400 -0.116 0.000 0.804 140 E CB -0.261 29.397 29.700 -0.069 0.000 0.757 140 E HN 0.588 nan 8.360 nan 0.000 0.448 141 L N 0.286 121.416 121.223 -0.155 0.000 2.079 141 L HA -0.132 4.208 4.340 0.000 0.000 0.210 141 L C 2.643 179.342 176.870 -0.284 0.000 1.081 141 L CA 1.247 56.022 54.840 -0.109 0.000 0.752 141 L CB -0.607 41.428 42.059 -0.040 0.000 0.896 141 L HN 0.304 nan 8.230 nan 0.000 0.433 142 G N -0.447 107.940 108.800 -0.688 0.000 2.471 142 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 142 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 142 G C 1.664 176.122 174.900 -0.737 0.000 1.125 142 G CA 0.307 44.567 45.100 -1.401 0.000 0.775 142 G HN 0.294 nan 8.290 nan 0.000 0.548 143 K N -0.423 119.721 120.400 -0.428 0.000 2.280 143 K HA -0.016 4.304 4.320 0.000 0.000 0.202 143 K C 2.248 178.700 176.600 -0.245 0.000 1.047 143 K CA 1.454 57.598 56.287 -0.238 0.000 0.942 143 K CB 0.119 32.517 32.500 -0.171 0.000 0.739 143 K HN 0.259 nan 8.250 nan 0.000 0.457 144 T N -1.221 113.123 114.554 -0.349 0.000 3.018 144 T HA 0.108 4.458 4.350 0.000 0.000 0.246 144 T C -0.456 173.825 174.700 -0.697 0.000 1.026 144 T CA 0.347 62.118 62.100 -0.548 0.000 1.081 144 T CB 0.195 68.600 68.868 -0.771 0.000 0.970 144 T HN -0.076 nan 8.240 nan 0.000 0.475 145 Y N 0.909 121.128 120.300 -0.136 0.000 2.446 145 Y HA 0.389 4.939 4.550 0.000 0.000 0.345 145 Y C -2.014 173.860 175.900 -0.043 0.000 0.984 145 Y CA -2.853 55.203 58.100 -0.074 0.000 1.058 145 Y CB 1.545 39.950 38.460 -0.091 0.000 1.220 145 Y HN -0.148 nan 8.280 nan 0.000 0.455 146 P HA -0.128 nan 4.420 nan 0.000 0.222 146 P C -0.045 177.486 177.300 0.384 0.000 1.153 146 P CA 1.361 64.630 63.100 0.282 0.000 0.798 146 P CB 0.736 32.579 31.700 0.238 0.000 0.796 147 W N 1.030 122.368 121.300 0.063 0.000 2.475 147 W HA 0.434 5.094 4.660 0.000 0.000 0.320 147 W C -1.757 174.763 176.519 0.002 0.000 1.022 147 W CA -0.603 56.749 57.345 0.010 0.000 1.240 147 W CB 2.008 31.409 29.460 -0.099 0.000 1.328 147 W HN -0.481 nan 8.180 nan 0.000 0.439 148 V N 5.912 125.487 119.914 -0.565 0.000 2.357 148 V HA 0.114 4.234 4.120 0.000 0.000 0.284 148 V C -0.227 175.531 176.094 -0.560 0.000 1.018 148 V CA -0.544 61.519 62.300 -0.396 0.000 0.841 148 V CB 1.455 33.120 31.823 -0.264 0.000 0.991 148 V HN 0.466 nan 8.190 nan 0.000 0.437 149 Q N 4.500 124.184 119.800 -0.194 0.000 2.400 149 Q HA 0.501 4.841 4.340 0.000 0.000 0.255 149 Q C -0.986 175.091 176.000 0.129 0.000 1.008 149 Q CA -0.151 55.668 55.803 0.027 0.000 0.841 149 Q CB 1.549 30.488 28.738 0.334 0.000 1.220 149 Q HN 0.587 nan 8.270 nan 0.000 0.474 150 V N 6.388 126.318 119.914 0.027 0.000 2.607 150 V HA 0.652 4.772 4.120 0.000 0.000 0.289 150 V C -0.120 176.005 176.094 0.051 0.000 1.053 150 V CA -0.069 62.200 62.300 -0.052 0.000 0.996 150 V CB 0.144 31.829 31.823 -0.229 0.000 0.995 150 V HN 0.764 nan 8.190 nan 0.000 0.476 151 F N 1.292 121.146 119.950 -0.160 0.000 2.926 151 F HA 0.826 5.353 4.527 0.000 0.000 0.321 151 F C -0.975 174.783 175.800 -0.068 0.000 1.168 151 F CA -1.038 56.856 58.000 -0.177 0.000 0.890 151 F CB 1.783 40.655 39.000 -0.213 0.000 1.357 151 F HN 0.529 nan 8.300 nan 0.000 0.468 152 E N 0.901 121.214 120.200 0.188 0.000 2.380 152 E HA 0.372 4.722 4.350 0.000 0.000 0.281 152 E C -2.237 174.471 176.600 0.180 0.000 0.999 152 E CA -0.928 55.547 56.400 0.125 0.000 0.800 152 E CB 1.925 31.809 29.700 0.306 0.000 1.228 152 E HN 0.709 nan 8.360 nan 0.000 0.436 153 N N 3.338 122.082 118.700 0.072 0.000 2.483 153 N HA 0.241 4.981 4.740 0.000 0.000 0.267 153 N C -1.397 174.045 175.510 -0.113 0.000 0.998 153 N CA -0.531 52.515 53.050 -0.006 0.000 0.918 153 N CB 1.870 40.369 38.487 0.020 0.000 1.215 153 N HN 0.383 nan 8.380 nan 0.000 0.500 154 K N 1.577 121.800 120.400 -0.295 0.000 2.307 154 K HA 0.575 4.895 4.320 0.000 0.000 0.263 154 K C -0.036 176.380 176.600 -0.306 0.000 0.973 154 K CA -0.273 55.789 56.287 -0.376 0.000 0.846 154 K CB 0.759 32.772 32.500 -0.812 0.000 1.100 154 K HN 0.648 nan 8.250 nan 0.000 0.438 155 G N 2.287 110.978 108.800 -0.181 0.000 2.721 155 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 155 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 155 G C 0.501 175.339 174.900 -0.104 0.000 1.236 155 G CA -0.363 44.656 45.100 -0.135 0.000 0.786 155 G HN 0.758 nan 8.290 nan 0.000 0.616 156 A N 1.095 123.874 122.820 -0.069 0.000 1.978 156 A HA 0.238 4.558 4.320 0.000 0.000 0.220 156 A C 2.875 180.423 177.584 -0.059 0.000 1.170 156 A CA 3.078 55.088 52.037 -0.046 0.000 0.636 156 A CB -0.630 18.356 19.000 -0.024 0.000 0.810 156 A HN 2.528 nan 8.150 nan 0.000 0.448 157 A N -1.683 121.084 122.820 -0.088 0.000 2.172 157 A HA 0.097 4.417 4.320 0.000 0.000 0.216 157 A C 1.585 179.090 177.584 -0.132 0.000 1.154 157 A CA 1.251 53.224 52.037 -0.107 0.000 0.701 157 A CB -0.261 18.655 19.000 -0.140 0.000 0.789 157 A HN 0.390 nan 8.150 nan 0.000 0.465 158 M N -0.967 118.549 119.600 -0.140 0.000 2.560 158 M HA 0.223 4.703 4.480 0.000 0.000 0.297 158 M C 1.220 177.463 176.300 -0.095 0.000 1.201 158 M CA 0.390 55.600 55.300 -0.150 0.000 0.973 158 M CB -0.636 31.844 32.600 -0.200 0.000 1.401 158 M HN 0.635 nan 8.290 nan 0.000 0.497 159 G N 1.537 110.300 108.800 -0.061 0.000 2.168 159 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 159 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 159 G C 0.439 175.335 174.900 -0.007 0.000 0.997 159 G CA 0.432 45.517 45.100 -0.025 0.000 0.708 159 G HN 0.734 nan 8.290 nan 0.000 0.520 160 C N 0.488 119.777 119.300 -0.019 0.000 2.676 160 C HA 0.731 5.191 4.460 0.000 0.000 0.416 160 C C 1.853 176.855 174.990 0.020 0.000 1.299 160 C CA 0.554 59.573 59.018 0.001 0.000 2.048 160 C CB 1.221 28.949 27.740 -0.021 0.000 2.713 160 C HN 1.257 nan 8.230 nan 0.000 0.624 161 S N 0.927 116.653 115.700 0.044 0.000 2.559 161 S HA 0.196 4.667 4.470 0.000 0.000 0.226 161 S C 0.119 174.768 174.600 0.081 0.000 1.000 161 S CA -0.165 58.068 58.200 0.055 0.000 0.948 161 S CB -0.395 62.840 63.200 0.059 0.000 0.870 161 S HN 0.954 nan 8.310 nan 0.000 0.497 162 N N 1.541 120.291 118.700 0.084 0.000 2.371 162 N HA 0.363 5.103 4.740 0.000 0.000 0.291 162 N C -2.695 172.865 175.510 0.084 0.000 1.053 162 N CA -1.395 51.724 53.050 0.115 0.000 0.870 162 N CB 2.397 40.988 38.487 0.173 0.000 1.503 162 N HN -0.070 nan 8.380 nan 0.000 0.485 163 P HA 0.033 nan 4.420 nan 0.000 0.241 163 P C 0.027 177.275 177.300 -0.086 0.000 1.191 163 P CA 0.469 63.577 63.100 0.013 0.000 0.771 163 P CB 0.137 31.866 31.700 0.047 0.000 0.929 164 H N 2.014 121.042 119.070 -0.069 0.000 2.732 164 H HA 0.188 4.744 4.556 0.000 0.000 0.351 164 H C -1.864 173.413 175.328 -0.084 0.000 1.090 164 H CA -1.372 54.610 56.048 -0.111 0.000 1.431 164 H CB 0.367 30.201 29.762 0.121 0.000 1.447 164 H HN -0.095 nan 8.280 nan 0.000 0.582 165 P HA 0.184 nan 4.420 nan 0.000 0.264 165 P C -0.437 176.849 177.300 -0.024 0.000 1.229 165 P CA 0.359 63.475 63.100 0.027 0.000 0.780 165 P CB 0.735 32.472 31.700 0.061 0.000 0.808 166 G N 1.446 109.997 108.800 -0.417 0.000 2.441 166 G HA2 0.578 4.538 3.960 0.000 0.000 0.294 166 G HA3 0.578 4.538 3.960 0.000 0.000 0.294 166 G C -1.129 173.171 174.900 -1.001 0.000 1.393 166 G CA -0.172 44.183 45.100 -1.242 0.000 0.796 166 G HN 0.596 nan 8.290 nan 0.000 0.494 167 G N -1.735 106.512 108.800 -0.921 0.000 3.251 167 G HA2 0.746 4.706 3.960 0.000 0.000 0.248 167 G HA3 0.746 4.706 3.960 0.000 0.000 0.248 167 G C -1.067 173.569 174.900 -0.440 0.000 1.320 167 G CA -0.417 44.448 45.100 -0.391 0.000 0.982 167 G HN 0.658 nan 8.290 nan 0.000 0.575 168 Q N -1.427 117.992 119.800 -0.635 0.000 2.511 168 Q HA 0.542 4.882 4.340 0.000 0.000 0.289 168 Q C -1.791 173.830 176.000 -0.632 0.000 1.021 168 Q CA -0.663 54.720 55.803 -0.699 0.000 0.785 168 Q CB 2.869 30.916 28.738 -1.152 0.000 1.472 168 Q HN 0.399 nan 8.270 nan 0.000 0.411 169 I N 0.141 120.559 120.570 -0.252 0.000 2.499 169 I HA 0.435 4.606 4.170 0.000 0.000 0.288 169 I C -1.485 174.801 176.117 0.282 0.000 1.048 169 I CA -0.317 60.958 61.300 -0.042 0.000 1.062 169 I CB 1.346 39.327 38.000 -0.031 0.000 1.238 169 I HN 0.358 nan 8.210 nan 0.000 0.426 170 W N 4.905 126.239 121.300 0.058 0.000 2.600 170 W HA 0.825 5.485 4.660 0.000 0.000 0.325 170 W C -0.203 176.277 176.519 -0.066 0.000 1.034 170 W CA -1.432 55.934 57.345 0.036 0.000 1.226 170 W CB 1.880 31.438 29.460 0.163 0.000 1.379 170 W HN 0.574 nan 8.180 nan 0.000 0.466 171 A N 3.920 126.716 122.820 -0.040 0.000 2.303 171 A HA 0.822 5.142 4.320 0.000 0.000 0.317 171 A C -0.398 176.921 177.584 -0.442 0.000 1.149 171 A CA -0.510 51.350 52.037 -0.296 0.000 0.822 171 A CB 0.716 19.417 19.000 -0.498 0.000 1.131 171 A HN 0.559 nan 8.150 nan 0.000 0.493 172 N N -0.176 118.291 118.700 -0.387 0.000 2.242 172 N HA 0.328 5.068 4.740 0.000 0.000 0.292 172 N C 0.509 175.903 175.510 -0.192 0.000 1.125 172 N CA -0.009 52.752 53.050 -0.482 0.000 0.783 172 N CB 1.943 39.861 38.487 -0.948 0.000 1.558 172 N HN 0.562 nan 8.380 nan 0.000 0.472 173 S N -0.775 114.943 115.700 0.029 0.000 2.527 173 S HA 0.107 4.577 4.470 0.000 0.000 0.222 173 S C 0.495 175.263 174.600 0.280 0.000 0.985 173 S CA 0.361 58.755 58.200 0.324 0.000 0.921 173 S CB -0.604 62.825 63.200 0.383 0.000 0.772 173 S HN 0.528 nan 8.310 nan 0.000 0.529 174 F N -0.299 119.749 119.950 0.162 0.000 2.661 174 F HA 0.744 5.272 4.527 0.000 0.000 0.347 174 F C -0.651 175.218 175.800 0.114 0.000 1.086 174 F CA -2.130 55.941 58.000 0.118 0.000 1.016 174 F CB 0.562 39.602 39.000 0.068 0.000 1.368 174 F HN -0.226 nan 8.300 nan 0.000 0.505 175 L N 3.127 124.487 121.223 0.228 0.000 2.262 175 L HA 0.414 4.754 4.340 0.000 0.000 0.288 175 L C -2.263 174.641 176.870 0.057 0.000 1.035 175 L CA -1.817 53.014 54.840 -0.015 0.000 0.820 175 L CB 1.070 43.111 42.059 -0.030 0.000 1.204 175 L HN 0.367 nan 8.230 nan 0.000 0.424 176 P HA 0.080 nan 4.420 nan 0.000 0.271 176 P C 0.345 177.585 177.300 -0.100 0.000 1.233 176 P CA -0.331 62.795 63.100 0.042 0.000 0.789 176 P CB 0.732 32.392 31.700 -0.068 0.000 0.951 177 N N 1.184 119.868 118.700 -0.026 0.000 2.055 177 N HA -0.233 4.507 4.740 0.000 0.000 0.200 177 N C 1.454 176.892 175.510 -0.120 0.000 1.037 177 N CA 1.681 54.697 53.050 -0.058 0.000 0.881 177 N CB -0.719 37.745 38.487 -0.039 0.000 1.075 177 N HN 0.506 nan 8.380 nan 0.000 0.470 178 E N 0.941 121.055 120.200 -0.143 0.000 2.048 178 E HA -0.167 4.183 4.350 0.000 0.000 0.202 178 E C 2.012 178.445 176.600 -0.279 0.000 1.021 178 E CA 1.335 57.632 56.400 -0.171 0.000 0.825 178 E CB -0.726 28.899 29.700 -0.125 0.000 0.756 178 E HN 0.437 nan 8.360 nan 0.000 0.454 179 A N 1.645 124.142 122.820 -0.537 0.000 1.917 179 A HA -0.241 4.079 4.320 0.000 0.000 0.219 179 A C 2.171 179.576 177.584 -0.299 0.000 1.182 179 A CA 1.939 53.514 52.037 -0.771 0.000 0.633 179 A CB -0.455 17.331 19.000 -2.024 0.000 0.819 179 A HN 0.217 nan 8.150 nan 0.000 0.448 180 E N 0.101 120.171 120.200 -0.216 0.000 2.106 180 E HA -0.206 4.144 4.350 0.000 0.000 0.192 180 E C 2.202 178.786 176.600 -0.027 0.000 0.984 180 E CA 1.309 57.670 56.400 -0.066 0.000 0.806 180 E CB -0.257 29.418 29.700 -0.043 0.000 0.750 180 E HN 0.636 nan 8.360 nan 0.000 0.458 181 R N 0.531 120.994 120.500 -0.063 0.000 2.062 181 R HA -0.102 4.238 4.340 0.000 0.000 0.231 181 R C 2.374 178.638 176.300 -0.059 0.000 1.136 181 R CA 1.828 57.892 56.100 -0.059 0.000 0.948 181 R CB -0.071 30.181 30.300 -0.080 0.000 0.845 181 R HN 0.143 nan 8.270 nan 0.000 0.430 182 E N -0.033 120.133 120.200 -0.057 0.000 2.085 182 E HA -0.243 4.107 4.350 0.000 0.000 0.194 182 E C 1.614 178.153 176.600 -0.101 0.000 0.994 182 E CA 1.637 57.987 56.400 -0.084 0.000 0.801 182 E CB -0.139 29.564 29.700 0.005 0.000 0.743 182 E HN 0.481 nan 8.360 nan 0.000 0.453 183 D N 0.676 121.158 120.400 0.136 0.000 2.097 183 D HA -0.202 4.438 4.640 0.000 0.000 0.195 183 D C 2.122 178.493 176.300 0.119 0.000 0.989 183 D CA 1.305 55.487 54.000 0.305 0.000 0.827 183 D CB 0.034 41.135 40.800 0.501 0.000 0.966 183 D HN -0.041 nan 8.370 nan 0.000 0.456 184 R N -0.171 120.357 120.500 0.045 0.000 2.073 184 R HA -0.078 4.262 4.340 0.000 0.000 0.234 184 R C 2.438 178.719 176.300 -0.032 0.000 1.134 184 R CA 1.138 57.235 56.100 -0.006 0.000 0.952 184 R CB -0.318 29.981 30.300 -0.003 0.000 0.850 184 R HN 0.290 nan 8.270 nan 0.000 0.433 185 L N 0.503 121.699 121.223 -0.046 0.000 2.083 185 L HA -0.182 4.158 4.340 0.000 0.000 0.209 185 L C 2.669 179.524 176.870 -0.025 0.000 1.083 185 L CA 1.450 56.262 54.840 -0.046 0.000 0.752 185 L CB -0.423 41.584 42.059 -0.087 0.000 0.899 185 L HN 0.327 nan 8.230 nan 0.000 0.433 186 Q N 0.038 119.792 119.800 -0.077 0.000 2.046 186 Q HA -0.246 4.094 4.340 0.000 0.000 0.200 186 Q C 2.234 178.316 176.000 0.136 0.000 0.975 186 Q CA 1.556 57.339 55.803 -0.033 0.000 0.836 186 Q CB -0.073 28.526 28.738 -0.231 0.000 0.896 186 Q HN 0.316 nan 8.270 nan 0.000 0.428 187 K N 1.188 121.564 120.400 -0.040 0.000 2.063 187 K HA -0.213 4.107 4.320 0.000 0.000 0.208 187 K C 1.715 178.316 176.600 0.002 0.000 1.048 187 K CA 1.619 57.721 56.287 -0.307 0.000 0.928 187 K CB 0.112 32.270 32.500 -0.571 0.000 0.713 187 K HN 0.167 nan 8.250 nan 0.000 0.442 188 E N -0.890 119.325 120.200 0.025 0.000 2.072 188 E HA -0.217 4.133 4.350 0.000 0.000 0.191 188 E C 1.868 178.534 176.600 0.111 0.000 0.985 188 E CA 1.248 57.680 56.400 0.053 0.000 0.801 188 E CB -0.238 29.481 29.700 0.031 0.000 0.750 188 E HN 0.375 nan 8.360 nan 0.000 0.452 189 Y N 0.609 120.923 120.300 0.023 0.000 2.128 189 Y HA -0.295 4.255 4.550 0.000 0.000 0.284 189 Y C 2.024 177.951 175.900 0.045 0.000 1.154 189 Y CA 1.618 59.731 58.100 0.021 0.000 1.149 189 Y CB -0.431 38.035 38.460 0.010 0.000 0.976 189 Y HN 0.022 nan 8.280 nan 0.000 0.505 190 F N 0.466 120.563 119.950 0.246 0.000 2.095 190 F HA -0.227 4.300 4.527 0.000 0.000 0.298 190 F C 2.423 178.243 175.800 0.034 0.000 1.104 190 F CA 1.931 60.030 58.000 0.165 0.000 1.232 190 F CB -0.861 38.257 39.000 0.197 0.000 0.987 190 F HN 0.108 nan 8.300 nan 0.000 0.475 191 A N -0.740 122.212 122.820 0.219 0.000 1.978 191 A HA -0.222 4.098 4.320 0.000 0.000 0.220 191 A C 2.173 179.708 177.584 -0.082 0.000 1.170 191 A CA 2.012 54.099 52.037 0.084 0.000 0.636 191 A CB -0.767 18.275 19.000 0.070 0.000 0.810 191 A HN 0.575 nan 8.150 nan 0.000 0.448 192 E N -1.131 118.988 120.200 -0.135 0.000 2.057 192 E HA -0.086 4.264 4.350 0.000 0.000 0.190 192 E C 1.956 178.380 176.600 -0.295 0.000 0.969 192 E CA 0.615 56.898 56.400 -0.196 0.000 0.812 192 E CB 0.008 29.594 29.700 -0.189 0.000 0.777 192 E HN 0.515 nan 8.360 nan 0.000 0.455 193 Q N 0.300 119.824 119.800 -0.460 0.000 2.432 193 Q HA -0.024 4.316 4.340 0.000 0.000 0.205 193 Q C 0.275 176.036 176.000 -0.397 0.000 0.945 193 Q CA 0.503 56.006 55.803 -0.500 0.000 0.924 193 Q CB 0.447 28.629 28.738 -0.927 0.000 1.016 193 Q HN 0.207 nan 8.270 nan 0.000 0.503 194 K N -0.266 119.824 120.400 -0.516 0.000 3.472 194 K HA -0.141 4.179 4.320 0.000 0.000 0.315 194 K C 0.143 176.334 176.600 -0.681 0.000 1.320 194 K CA 0.979 56.893 56.287 -0.621 0.000 0.962 194 K CB -2.048 30.238 32.500 -0.356 0.000 1.251 194 K HN 0.261 nan 8.250 nan 0.000 0.443 195 S N -0.063 115.318 115.700 -0.532 0.000 2.579 195 S HA 0.579 5.049 4.470 0.000 0.000 0.272 195 S C -2.957 171.780 174.600 0.229 0.000 1.141 195 S CA -1.367 56.744 58.200 -0.149 0.000 0.843 195 S CB 2.285 65.475 63.200 -0.017 0.000 1.122 195 S HN -0.173 nan 8.310 nan 0.000 0.468 196 P HA 0.131 nan 4.420 nan 0.000 0.271 196 P C 1.026 178.358 177.300 0.054 0.000 1.226 196 P CA -0.082 63.169 63.100 0.253 0.000 0.765 196 P CB 0.258 31.909 31.700 -0.081 0.000 0.835 197 M N 4.739 124.203 119.600 -0.227 0.000 2.103 197 M HA -0.225 4.255 4.480 0.000 0.000 0.255 197 M C 0.791 176.874 176.300 -0.362 0.000 1.074 197 M CA 2.231 56.965 55.300 -0.945 0.000 1.090 197 M CB -0.500 31.467 32.600 -1.055 0.000 1.325 197 M HN 0.239 nan 8.290 nan 0.000 0.403 198 L N -0.660 120.461 121.223 -0.171 0.000 2.418 198 L HA -0.058 4.282 4.340 0.000 0.000 0.218 198 L C 2.208 179.127 176.870 0.082 0.000 1.125 198 L CA -0.086 54.758 54.840 0.007 0.000 0.835 198 L CB -0.261 41.789 42.059 -0.015 0.000 0.953 198 L HN 0.217 nan 8.230 nan 0.000 0.454 199 V N -0.169 119.759 119.914 0.023 0.000 2.379 199 V HA -0.229 3.891 4.120 0.000 0.000 0.245 199 V C 2.009 178.128 176.094 0.042 0.000 1.044 199 V CA 1.726 64.040 62.300 0.023 0.000 1.036 199 V CB -0.269 31.523 31.823 -0.052 0.000 0.664 199 V HN 0.389 nan 8.190 nan 0.000 0.453 200 D N -0.966 119.470 120.400 0.061 0.000 2.117 200 D HA -0.201 4.439 4.640 0.000 0.000 0.197 200 D C 1.897 178.263 176.300 0.110 0.000 0.987 200 D CA 1.427 55.482 54.000 0.092 0.000 0.829 200 D CB -0.324 40.576 40.800 0.167 0.000 0.961 200 D HN 0.550 nan 8.370 nan 0.000 0.460 201 Y N 1.495 121.797 120.300 0.004 0.000 2.165 201 Y HA -0.233 4.317 4.550 0.000 0.000 0.286 201 Y C 2.238 178.146 175.900 0.013 0.000 1.155 201 Y CA 1.103 59.221 58.100 0.030 0.000 1.164 201 Y CB -0.444 38.069 38.460 0.090 0.000 0.978 201 Y HN -0.203 nan 8.280 nan 0.000 0.513 202 V N 0.799 120.697 119.914 -0.027 0.000 2.332 202 V HA -0.375 3.745 4.120 0.000 0.000 0.248 202 V C 2.472 178.484 176.094 -0.137 0.000 1.055 202 V CA 2.383 64.614 62.300 -0.115 0.000 1.038 202 V CB -0.728 31.086 31.823 -0.015 0.000 0.651 202 V HN 0.547 nan 8.190 nan 0.000 0.450 203 Q N -0.232 119.524 119.800 -0.074 0.000 2.030 203 Q HA -0.258 4.082 4.340 0.000 0.000 0.204 203 Q C 2.510 178.452 176.000 -0.097 0.000 0.986 203 Q CA 1.992 57.758 55.803 -0.062 0.000 0.843 203 Q CB -0.126 28.599 28.738 -0.023 0.000 0.904 203 Q HN 0.556 nan 8.270 nan 0.000 0.420 204 R N -0.058 120.374 120.500 -0.113 0.000 2.105 204 R HA -0.146 4.194 4.340 0.000 0.000 0.239 204 R C 2.175 178.361 176.300 -0.190 0.000 1.135 204 R CA 1.385 57.409 56.100 -0.126 0.000 0.967 204 R CB -0.158 30.082 30.300 -0.100 0.000 0.861 204 R HN 0.354 nan 8.270 nan 0.000 0.442 205 E N 0.830 120.836 120.200 -0.322 0.000 2.107 205 E HA -0.109 4.241 4.350 0.000 0.000 0.191 205 E C 2.189 178.685 176.600 -0.173 0.000 0.982 205 E CA 0.721 56.937 56.400 -0.307 0.000 0.809 205 E CB -0.129 29.296 29.700 -0.458 0.000 0.756 205 E HN 0.353 nan 8.360 nan 0.000 0.459 206 L N 0.493 121.630 121.223 -0.144 0.000 2.042 206 L HA -0.179 4.161 4.340 0.000 0.000 0.210 206 L C 2.466 179.292 176.870 -0.072 0.000 1.076 206 L CA 1.302 56.088 54.840 -0.091 0.000 0.749 206 L CB -0.491 41.525 42.059 -0.072 0.000 0.893 206 L HN 0.072 nan 8.230 nan 0.000 0.432 207 A N -1.083 121.694 122.820 -0.072 0.000 2.066 207 A HA -0.204 4.116 4.320 0.000 0.000 0.218 207 A C 1.958 179.513 177.584 -0.049 0.000 1.157 207 A CA 1.738 53.744 52.037 -0.052 0.000 0.670 207 A CB -0.292 18.681 19.000 -0.046 0.000 0.804 207 A HN 0.449 nan 8.150 nan 0.000 0.453 208 D N -2.074 118.289 120.400 -0.062 0.000 2.429 208 D HA 0.204 4.844 4.640 0.000 0.000 0.242 208 D C 1.629 177.903 176.300 -0.044 0.000 1.076 208 D CA 2.046 56.017 54.000 -0.048 0.000 0.955 208 D CB 0.030 40.798 40.800 -0.053 0.000 1.076 208 D HN 0.553 nan 8.370 nan 0.000 0.448 209 G N -0.119 108.646 108.800 -0.058 0.000 2.217 209 G HA2 -0.300 3.660 3.960 0.000 0.000 0.246 209 G HA3 -0.300 3.660 3.960 0.000 0.000 0.246 209 G C 1.335 176.212 174.900 -0.038 0.000 0.990 209 G CA 0.995 46.065 45.100 -0.050 0.000 0.627 209 G HN 0.375 nan 8.290 nan 0.000 0.522 210 S N -0.253 115.432 115.700 -0.025 0.000 2.419 210 S HA -0.028 4.443 4.470 0.000 0.000 0.235 210 S C 1.961 176.554 174.600 -0.011 0.000 1.019 210 S CA 1.539 59.733 58.200 -0.010 0.000 0.982 210 S CB -0.108 63.098 63.200 0.011 0.000 0.789 210 S HN 0.616 nan 8.310 nan 0.000 0.490 211 R N 0.583 121.070 120.500 -0.021 0.000 2.432 211 R HA 0.184 4.524 4.340 0.000 0.000 0.260 211 R C -0.240 176.035 176.300 -0.042 0.000 0.935 211 R CA -0.004 56.082 56.100 -0.023 0.000 1.080 211 R CB 0.488 30.782 30.300 -0.010 0.000 1.155 211 R HN 0.133 nan 8.270 nan 0.000 0.531 212 T N -0.045 114.478 114.554 -0.053 0.000 2.901 212 T HA 0.078 4.428 4.350 0.000 0.000 0.301 212 T C 0.986 175.646 174.700 -0.067 0.000 1.012 212 T CA 0.025 62.088 62.100 -0.062 0.000 1.135 212 T CB 2.051 70.881 68.868 -0.062 0.000 0.936 212 T HN -0.142 nan 8.240 nan 0.000 0.539 213 V N 2.918 122.781 119.914 -0.086 0.000 3.350 213 V HA 0.231 4.351 4.120 0.000 0.000 0.246 213 V C -0.021 175.994 176.094 -0.132 0.000 1.363 213 V CA 0.187 62.414 62.300 -0.120 0.000 1.162 213 V CB 1.021 32.748 31.823 -0.161 0.000 0.947 213 V HN 0.628 nan 8.190 nan 0.000 0.454 214 V N 0.663 120.510 119.914 -0.110 0.000 2.808 214 V HA 0.548 4.668 4.120 0.000 0.000 0.308 214 V C -1.138 174.939 176.094 -0.029 0.000 1.099 214 V CA -0.582 61.665 62.300 -0.087 0.000 0.920 214 V CB 2.316 34.066 31.823 -0.122 0.000 1.014 214 V HN 0.414 nan 8.190 nan 0.000 0.425 215 E N 2.408 122.600 120.200 -0.013 0.000 2.274 215 E HA 0.687 5.037 4.350 0.000 0.000 0.269 215 E C -0.795 175.822 176.600 0.028 0.000 0.891 215 E CA -0.331 56.079 56.400 0.016 0.000 0.784 215 E CB 2.164 31.858 29.700 -0.009 0.000 1.225 215 E HN 0.905 nan 8.360 nan 0.000 0.412 216 T N -0.080 114.520 114.554 0.077 0.000 2.773 216 T HA 0.292 4.642 4.350 0.000 0.000 0.278 216 T C 1.038 175.761 174.700 0.038 0.000 1.011 216 T CA -0.541 61.604 62.100 0.074 0.000 1.014 216 T CB 1.340 70.291 68.868 0.138 0.000 1.293 216 T HN 0.522 nan 8.240 nan 0.000 0.554 217 E N -0.269 119.917 120.200 -0.025 0.000 2.049 217 E HA -0.260 4.090 4.350 0.000 0.000 0.198 217 E C 1.277 177.696 176.600 -0.302 0.000 1.007 217 E CA 1.698 57.965 56.400 -0.221 0.000 0.809 217 E CB -0.091 29.360 29.700 -0.415 0.000 0.749 217 E HN 0.666 nan 8.360 nan 0.000 0.450 218 H N -2.713 116.427 119.070 0.117 0.000 2.652 218 H HA 0.151 4.707 4.556 0.000 0.000 0.274 218 H C -0.586 174.561 175.328 -0.302 0.000 1.021 218 H CA 0.127 56.145 56.048 -0.050 0.000 1.187 218 H CB 0.190 29.970 29.762 0.031 0.000 1.505 218 H HN 0.102 nan 8.280 nan 0.000 0.530 219 W N 0.559 121.942 121.300 0.139 0.000 2.962 219 W HA 0.487 5.147 4.660 0.000 0.000 0.341 219 W C -1.046 175.501 176.519 0.048 0.000 1.155 219 W CA -0.828 56.584 57.345 0.112 0.000 1.165 219 W CB 1.567 31.102 29.460 0.125 0.000 1.435 219 W HN -0.216 nan 8.180 nan 0.000 0.546 220 L N 2.513 123.915 121.223 0.298 0.000 2.439 220 L HA 0.855 5.195 4.340 0.000 0.000 0.270 220 L C -0.966 175.991 176.870 0.144 0.000 0.972 220 L CA -0.654 54.276 54.840 0.149 0.000 0.836 220 L CB 1.472 43.567 42.059 0.059 0.000 1.255 220 L HN 0.488 nan 8.230 nan 0.000 0.404 221 A N 5.202 128.054 122.820 0.052 0.000 2.304 221 A HA 0.814 5.134 4.320 0.000 0.000 0.314 221 A C -0.850 176.705 177.584 -0.048 0.000 1.187 221 A CA -0.165 51.864 52.037 -0.014 0.000 0.810 221 A CB 1.156 20.077 19.000 -0.132 0.000 1.183 221 A HN 1.114 nan 8.150 nan 0.000 0.487 222 V N 0.097 119.995 119.914 -0.026 0.000 3.126 222 V HA 0.791 4.911 4.120 0.000 0.000 0.314 222 V C -0.423 175.660 176.094 -0.019 0.000 1.138 222 V CA -0.873 61.406 62.300 -0.036 0.000 1.034 222 V CB 1.669 33.472 31.823 -0.033 0.000 1.075 222 V HN 0.528 nan 8.190 nan 0.000 0.442 223 V N 4.074 123.979 119.914 -0.016 0.000 2.339 223 V HA 0.347 4.467 4.120 0.000 0.000 0.261 223 V C -1.928 174.132 176.094 -0.056 0.000 1.058 223 V CA -1.428 60.877 62.300 0.007 0.000 0.897 223 V CB 0.744 32.587 31.823 0.033 0.000 1.052 223 V HN 0.923 nan 8.190 nan 0.000 0.480 224 P HA -0.110 nan 4.420 nan 0.000 0.267 224 P C 0.470 177.473 177.300 -0.496 0.000 1.201 224 P CA 0.186 63.021 63.100 -0.442 0.000 0.775 224 P CB 0.852 32.056 31.700 -0.826 0.000 0.854 225 Y N 2.911 122.779 120.300 -0.720 0.000 2.151 225 Y HA -0.182 4.368 4.550 0.000 0.000 0.284 225 Y C 1.709 177.521 175.900 -0.146 0.000 1.166 225 Y CA 1.848 59.773 58.100 -0.292 0.000 1.163 225 Y CB -0.568 37.853 38.460 -0.065 0.000 0.974 225 Y HN 0.477 nan 8.280 nan 0.000 0.511 226 W N 0.592 121.963 121.300 0.119 0.000 3.325 226 W HA 0.667 5.327 4.660 0.000 0.000 0.370 226 W C 0.515 177.041 176.519 0.013 0.000 1.169 226 W CA -1.001 56.344 57.345 -0.000 0.000 1.874 226 W CB -1.527 27.938 29.460 0.008 0.000 1.076 226 W HN 0.141 nan 8.180 nan 0.000 0.684 227 A N 1.238 124.049 122.820 -0.014 0.000 2.586 227 A HA 0.384 4.704 4.320 0.000 0.000 0.231 227 A C 1.447 179.121 177.584 0.150 0.000 1.055 227 A CA 1.021 53.140 52.037 0.137 0.000 0.756 227 A CB 0.403 19.445 19.000 0.070 0.000 0.988 227 A HN 0.728 nan 8.150 nan 0.000 0.509 228 A N 1.970 124.919 122.820 0.214 0.000 1.938 228 A HA 0.344 4.664 4.320 0.000 0.000 0.207 228 A C 0.448 177.964 177.584 -0.113 0.000 1.292 228 A CA 0.067 52.118 52.037 0.024 0.000 0.700 228 A CB -0.338 18.651 19.000 -0.019 0.000 0.947 228 A HN 0.824 nan 8.150 nan 0.000 0.476 229 W N 0.432 121.817 121.300 0.141 0.000 2.184 229 W HA 0.373 5.033 4.660 -0.000 0.000 0.338 229 W C -1.523 175.039 176.519 0.071 0.000 1.257 229 W CA -1.569 55.847 57.345 0.118 0.000 1.243 229 W CB 0.086 29.677 29.460 0.219 0.000 1.122 229 W HN 0.147 nan 8.180 nan 0.000 0.585 230 P HA -0.267 nan 4.420 nan 0.000 0.214 230 P C 0.485 177.653 177.300 -0.221 0.000 1.164 230 P CA 1.999 65.049 63.100 -0.085 0.000 0.942 230 P CB -0.075 31.568 31.700 -0.094 0.000 0.791 231 F N -1.129 119.044 119.950 0.371 0.000 2.819 231 F HA 0.229 4.756 4.527 0.000 0.000 0.294 231 F C 1.072 177.143 175.800 0.452 0.000 1.166 231 F CA -0.655 57.581 58.000 0.394 0.000 1.374 231 F CB -0.772 38.516 39.000 0.480 0.000 0.956 231 F HN -0.082 nan 8.300 nan 0.000 0.509 232 E N 1.920 122.414 120.200 0.489 0.000 2.414 232 E HA 0.144 4.494 4.350 0.000 0.000 0.263 232 E C -0.016 176.788 176.600 0.340 0.000 1.000 232 E CA 0.107 56.784 56.400 0.461 0.000 0.914 232 E CB 0.764 30.762 29.700 0.496 0.000 0.948 232 E HN 0.287 nan 8.360 nan 0.000 0.444 233 T N 1.804 116.541 114.554 0.306 0.000 2.916 233 T HA 0.549 4.899 4.350 0.000 0.000 0.292 233 T C -0.838 173.943 174.700 0.135 0.000 1.055 233 T CA -1.060 61.126 62.100 0.144 0.000 1.009 233 T CB 1.413 70.254 68.868 -0.045 0.000 1.118 233 T HN 0.315 nan 8.240 nan 0.000 0.497 234 L N 2.171 123.441 121.223 0.078 0.000 2.372 234 L HA 0.717 5.057 4.340 0.000 0.000 0.274 234 L C -1.465 175.453 176.870 0.081 0.000 0.988 234 L CA -1.057 53.826 54.840 0.072 0.000 0.833 234 L CB 1.405 43.522 42.059 0.096 0.000 1.236 234 L HN 0.797 nan 8.230 nan 0.000 0.410 235 L N 6.466 127.747 121.223 0.096 0.000 2.280 235 L HA 0.750 5.090 4.340 0.000 0.000 0.287 235 L C -1.606 175.511 176.870 0.412 0.000 1.023 235 L CA 0.017 54.976 54.840 0.198 0.000 0.819 235 L CB 0.969 43.093 42.059 0.108 0.000 1.212 235 L HN 0.588 nan 8.230 nan 0.000 0.420 236 L N 6.565 128.066 121.223 0.464 0.000 2.371 236 L HA 0.771 5.111 4.340 0.000 0.000 0.262 236 L C -2.356 174.569 176.870 0.091 0.000 1.006 236 L CA -1.650 53.424 54.840 0.390 0.000 0.818 236 L CB 1.742 43.931 42.059 0.217 0.000 1.354 236 L HN 0.413 nan 8.230 nan 0.000 0.415 237 P HA 0.269 nan 4.420 nan 0.000 0.277 237 P C -0.423 176.660 177.300 -0.363 0.000 1.240 237 P CA -0.532 61.961 63.100 -1.012 0.000 0.798 237 P CB 1.129 32.232 31.700 -0.994 0.000 0.979 238 K N 1.170 121.387 120.400 -0.304 0.000 2.062 238 K HA 0.070 4.390 4.320 0.000 0.000 0.205 238 K C 1.155 177.718 176.600 -0.061 0.000 1.051 238 K CA 0.921 57.140 56.287 -0.114 0.000 0.941 238 K CB -0.299 32.160 32.500 -0.067 0.000 0.719 238 K HN 0.540 nan 8.250 nan 0.000 0.440 239 A N 1.325 124.101 122.820 -0.073 0.000 2.332 239 A HA 0.064 4.384 4.320 0.000 0.000 0.258 239 A C -0.727 176.886 177.584 0.049 0.000 1.087 239 A CA -0.326 51.709 52.037 -0.003 0.000 0.802 239 A CB -0.022 18.968 19.000 -0.017 0.000 1.042 239 A HN 0.364 nan 8.150 nan 0.000 0.489 240 H N 0.646 119.706 119.070 -0.017 0.000 2.899 240 H HA 0.427 4.983 4.556 0.000 0.000 0.303 240 H C -1.179 174.145 175.328 -0.007 0.000 1.042 240 H CA -0.086 55.968 56.048 0.010 0.000 1.479 240 H CB 0.275 30.062 29.762 0.042 0.000 1.493 240 H HN 0.294 nan 8.280 nan 0.000 0.534 241 V N 7.939 127.833 119.914 -0.033 0.000 2.623 241 V HA 0.025 4.145 4.120 0.000 0.000 0.304 241 V C 0.951 176.991 176.094 -0.090 0.000 1.054 241 V CA -0.687 61.537 62.300 -0.127 0.000 0.882 241 V CB 1.802 33.581 31.823 -0.074 0.000 1.002 241 V HN 0.820 nan 8.190 nan 0.000 0.424 242 L N 2.560 123.673 121.223 -0.183 0.000 2.044 242 L HA 0.194 4.534 4.340 0.000 0.000 0.205 242 L C 1.100 177.897 176.870 -0.121 0.000 1.075 242 L CA 1.430 56.195 54.840 -0.124 0.000 0.747 242 L CB -0.044 41.888 42.059 -0.211 0.000 0.903 242 L HN 0.611 nan 8.230 nan 0.000 0.435 243 R N -1.706 118.695 120.500 -0.164 0.000 2.817 243 R HA 0.265 4.605 4.340 0.000 0.000 0.268 243 R C 0.688 176.906 176.300 -0.137 0.000 1.027 243 R CA -0.674 55.312 56.100 -0.191 0.000 0.928 243 R CB 1.943 32.055 30.300 -0.314 0.000 1.228 243 R HN -0.150 nan 8.270 nan 0.000 0.469 244 I N 1.098 121.563 120.570 -0.174 0.000 2.423 244 I HA -0.255 3.915 4.170 0.000 0.000 0.254 244 I C 1.831 177.880 176.117 -0.114 0.000 1.151 244 I CA 1.911 63.086 61.300 -0.209 0.000 1.421 244 I CB 0.134 37.881 38.000 -0.422 0.000 1.079 244 I HN 0.788 nan 8.210 nan 0.000 0.431 245 T N -3.002 111.503 114.554 -0.083 0.000 3.072 245 T HA -0.072 4.278 4.350 0.000 0.000 0.266 245 T C 1.239 175.910 174.700 -0.047 0.000 1.127 245 T CA 0.847 62.924 62.100 -0.040 0.000 1.107 245 T CB -0.323 68.551 68.868 0.010 0.000 0.910 245 T HN 0.315 nan 8.240 nan 0.000 0.513 246 D N 0.899 121.256 120.400 -0.070 0.000 2.354 246 D HA 0.212 4.853 4.640 0.000 0.000 0.209 246 D C 0.711 176.977 176.300 -0.055 0.000 1.015 246 D CA -0.011 53.947 54.000 -0.071 0.000 0.867 246 D CB 0.035 40.773 40.800 -0.104 0.000 0.933 246 D HN 0.424 nan 8.370 nan 0.000 0.520 247 L N 1.753 122.955 121.223 -0.035 0.000 2.483 247 L HA 0.059 4.399 4.340 0.000 0.000 0.276 247 L C 1.341 178.196 176.870 -0.026 0.000 1.213 247 L CA -0.019 54.813 54.840 -0.014 0.000 0.843 247 L CB 0.405 42.496 42.059 0.053 0.000 1.107 247 L HN 0.002 nan 8.230 nan 0.000 0.487 248 T N -2.453 112.072 114.554 -0.049 0.000 2.816 248 T HA 0.087 4.437 4.350 0.000 0.000 0.282 248 T C 0.701 175.382 174.700 -0.031 0.000 0.993 248 T CA -0.829 61.242 62.100 -0.049 0.000 0.994 248 T CB 1.013 69.837 68.868 -0.074 0.000 1.025 248 T HN 0.495 nan 8.240 nan 0.000 0.529 249 D N 0.697 121.085 120.400 -0.021 0.000 2.182 249 D HA -0.036 4.605 4.640 0.000 0.000 0.201 249 D C 2.261 178.562 176.300 0.002 0.000 0.986 249 D CA 1.588 55.584 54.000 -0.007 0.000 0.847 249 D CB -0.713 40.085 40.800 -0.004 0.000 0.942 249 D HN 0.722 nan 8.370 nan 0.000 0.467 250 A N 0.747 123.558 122.820 -0.015 0.000 1.855 250 A HA -0.220 4.100 4.320 0.000 0.000 0.215 250 A C 2.094 179.667 177.584 -0.018 0.000 1.191 250 A CA 1.405 53.444 52.037 0.004 0.000 0.613 250 A CB -0.702 18.292 19.000 -0.009 0.000 0.829 250 A HN 0.203 nan 8.150 nan 0.000 0.442 251 Q N -0.902 118.789 119.800 -0.181 0.000 2.234 251 Q HA -0.191 4.149 4.340 0.000 0.000 0.206 251 Q C 2.248 178.417 176.000 0.281 0.000 0.980 251 Q CA 1.562 57.347 55.803 -0.031 0.000 0.869 251 Q CB -0.203 28.498 28.738 -0.061 0.000 0.912 251 Q HN 0.702 nan 8.270 nan 0.000 0.436 252 R N 0.671 121.243 120.500 0.120 0.000 2.061 252 R HA -0.128 4.212 4.340 0.000 0.000 0.230 252 R C 2.356 178.686 176.300 0.050 0.000 1.140 252 R CA 1.850 58.001 56.100 0.086 0.000 0.940 252 R CB -0.108 30.206 30.300 0.024 0.000 0.839 252 R HN 0.258 nan 8.270 nan 0.000 0.429 253 S N 0.376 116.104 115.700 0.047 0.000 2.399 253 S HA -0.162 4.309 4.470 0.000 0.000 0.231 253 S C 1.524 176.154 174.600 0.052 0.000 1.022 253 S CA 1.460 59.677 58.200 0.028 0.000 0.983 253 S CB -0.435 62.781 63.200 0.027 0.000 0.803 253 S HN 0.409 nan 8.310 nan 0.000 0.480 254 D N 1.460 121.950 120.400 0.150 0.000 2.117 254 D HA -0.085 4.555 4.640 0.000 0.000 0.197 254 D C 1.826 178.142 176.300 0.026 0.000 0.987 254 D CA 0.735 54.873 54.000 0.229 0.000 0.829 254 D CB -0.389 40.750 40.800 0.566 0.000 0.961 254 D HN 0.259 nan 8.370 nan 0.000 0.460 255 L N 0.640 121.782 121.223 -0.136 0.000 2.042 255 L HA -0.094 4.246 4.340 0.000 0.000 0.210 255 L C 2.149 178.825 176.870 -0.322 0.000 1.076 255 L CA 2.235 56.680 54.840 -0.658 0.000 0.749 255 L CB -1.232 40.505 42.059 -0.537 0.000 0.893 255 L HN 0.077 nan 8.230 nan 0.000 0.432 256 A N -0.610 122.111 122.820 -0.165 0.000 1.892 256 A HA -0.256 4.064 4.320 0.000 0.000 0.218 256 A C 2.294 179.812 177.584 -0.110 0.000 1.188 256 A CA 2.164 54.123 52.037 -0.129 0.000 0.631 256 A CB -1.125 17.811 19.000 -0.107 0.000 0.822 256 A HN 0.521 nan 8.150 nan 0.000 0.447 257 L N -0.283 120.891 121.223 -0.081 0.000 2.017 257 L HA -0.087 4.253 4.340 0.000 0.000 0.208 257 L C 2.700 179.523 176.870 -0.078 0.000 1.073 257 L CA 2.407 57.213 54.840 -0.056 0.000 0.745 257 L CB -0.799 41.254 42.059 -0.010 0.000 0.894 257 L HN 0.345 nan 8.230 nan 0.000 0.432 258 A N -0.704 122.050 122.820 -0.109 0.000 1.972 258 A HA -0.169 4.151 4.320 0.000 0.000 0.219 258 A C 2.269 179.761 177.584 -0.155 0.000 1.169 258 A CA 1.963 53.930 52.037 -0.117 0.000 0.635 258 A CB -0.890 18.033 19.000 -0.129 0.000 0.810 258 A HN 0.533 nan 8.150 nan 0.000 0.446 259 L N -0.932 120.199 121.223 -0.153 0.000 2.056 259 L HA -0.183 4.157 4.340 0.000 0.000 0.207 259 L C 2.624 179.434 176.870 -0.100 0.000 1.078 259 L CA 1.885 56.660 54.840 -0.108 0.000 0.749 259 L CB -0.394 41.654 42.059 -0.018 0.000 0.901 259 L HN 0.415 nan 8.230 nan 0.000 0.433 260 K N 0.362 120.710 120.400 -0.087 0.000 2.063 260 K HA -0.214 4.106 4.320 0.000 0.000 0.208 260 K C 2.150 178.705 176.600 -0.074 0.000 1.048 260 K CA 1.473 57.720 56.287 -0.067 0.000 0.928 260 K CB 0.097 32.561 32.500 -0.061 0.000 0.713 260 K HN 0.188 nan 8.250 nan 0.000 0.442 261 K N 0.343 120.684 120.400 -0.098 0.000 2.002 261 K HA -0.164 4.156 4.320 0.000 0.000 0.209 261 K C 2.119 178.611 176.600 -0.181 0.000 1.048 261 K CA 1.269 57.487 56.287 -0.115 0.000 0.930 261 K CB -0.296 32.140 32.500 -0.106 0.000 0.714 261 K HN 0.062 nan 8.250 nan 0.000 0.438 262 L N 1.583 122.652 121.223 -0.256 0.000 2.012 262 L HA -0.218 4.122 4.340 0.000 0.000 0.210 262 L C 2.459 179.071 176.870 -0.430 0.000 1.073 262 L CA 2.400 56.972 54.840 -0.448 0.000 0.748 262 L CB -1.115 40.601 42.059 -0.571 0.000 0.891 262 L HN 0.397 nan 8.230 nan 0.000 0.431 263 T N -4.562 109.868 114.554 -0.208 0.000 2.867 263 T HA -0.116 4.234 4.350 0.000 0.000 0.268 263 T C 1.948 176.707 174.700 0.098 0.000 1.057 263 T CA 1.408 63.539 62.100 0.052 0.000 1.136 263 T CB -0.729 68.239 68.868 0.167 0.000 0.874 263 T HN 0.344 nan 8.240 nan 0.000 0.466 264 S N 1.450 117.158 115.700 0.013 0.000 2.368 264 S HA 0.003 4.473 4.470 0.000 0.000 0.224 264 S C 2.256 176.818 174.600 -0.063 0.000 1.029 264 S CA 0.925 59.143 58.200 0.030 0.000 0.988 264 S CB -0.288 62.913 63.200 0.003 0.000 0.838 264 S HN 0.530 nan 8.310 nan 0.000 0.462 265 R N -0.167 120.242 120.500 -0.152 0.000 2.073 265 R HA -0.078 4.262 4.340 0.000 0.000 0.234 265 R C 2.114 178.263 176.300 -0.252 0.000 1.134 265 R CA 1.452 57.415 56.100 -0.227 0.000 0.952 265 R CB -0.478 29.640 30.300 -0.304 0.000 0.850 265 R HN 0.339 nan 8.270 nan 0.000 0.433 266 Y N 1.381 121.479 120.300 -0.337 0.000 2.081 266 Y HA -0.276 4.274 4.550 0.000 0.000 0.280 266 Y C 2.048 177.660 175.900 -0.480 0.000 1.163 266 Y CA 1.463 59.220 58.100 -0.572 0.000 1.135 266 Y CB -0.616 37.737 38.460 -0.178 0.000 0.970 266 Y HN 0.072 nan 8.280 nan 0.000 0.498 267 D N -0.843 119.621 120.400 0.106 0.000 2.219 267 D HA -0.121 4.519 4.640 0.000 0.000 0.205 267 D C 1.742 178.120 176.300 0.130 0.000 0.970 267 D CA 0.803 54.933 54.000 0.217 0.000 0.851 267 D CB -0.305 40.654 40.800 0.265 0.000 0.943 267 D HN 0.299 nan 8.370 nan 0.000 0.488 268 N N 0.345 119.026 118.700 -0.031 0.000 2.331 268 N HA -0.081 4.659 4.740 0.000 0.000 0.180 268 N C 1.840 177.222 175.510 -0.213 0.000 1.019 268 N CA 0.072 53.088 53.050 -0.056 0.000 0.881 268 N CB -0.170 38.269 38.487 -0.080 0.000 0.972 268 N HN 0.192 nan 8.380 nan 0.000 0.435 269 L N -0.117 120.872 121.223 -0.389 0.000 2.021 269 L HA -0.141 4.199 4.340 0.000 0.000 0.215 269 L C 0.829 177.255 176.870 -0.738 0.000 1.074 269 L CA 1.850 56.264 54.840 -0.710 0.000 0.760 269 L CB -0.243 41.150 42.059 -1.111 0.000 0.889 269 L HN 0.010 nan 8.230 nan 0.000 0.433 270 F N -1.479 118.396 119.950 -0.126 0.000 2.688 270 F HA 0.303 4.830 4.527 0.000 0.000 0.310 270 F C 0.500 176.240 175.800 -0.100 0.000 1.098 270 F CA -0.701 57.263 58.000 -0.061 0.000 1.228 270 F CB 0.076 39.096 39.000 0.033 0.000 1.042 270 F HN -0.049 nan 8.300 nan 0.000 0.557 271 Q N 0.561 120.322 119.800 -0.065 0.000 2.464 271 Q HA -0.213 4.127 4.340 0.000 0.000 0.304 271 Q C -0.352 175.482 176.000 -0.277 0.000 1.401 271 Q CA 0.991 56.534 55.803 -0.434 0.000 0.806 271 Q CB -2.139 26.293 28.738 -0.511 0.000 1.134 271 Q HN 0.628 nan 8.270 nan 0.000 0.411 272 C N -4.112 115.333 119.300 0.241 0.000 3.312 272 C HA 0.681 5.141 4.460 0.000 0.000 0.332 272 C C 0.585 175.853 174.990 0.462 0.000 1.340 272 C CA -0.584 58.656 59.018 0.369 0.000 1.265 272 C CB 2.096 29.971 27.740 0.225 0.000 1.563 272 C HN 0.409 nan 8.230 nan 0.000 0.471 273 S N 0.667 116.587 115.700 0.366 0.000 2.546 273 S HA 0.379 4.849 4.470 0.000 0.000 0.290 273 S C -0.718 174.063 174.600 0.301 0.000 1.262 273 S CA -0.045 58.335 58.200 0.299 0.000 1.083 273 S CB -0.425 62.878 63.200 0.171 0.000 0.859 273 S HN 0.800 nan 8.310 nan 0.000 0.495 274 F N 8.839 128.888 119.950 0.165 0.000 2.361 274 F HA 0.481 5.008 4.527 0.000 0.000 0.364 274 F C -2.030 173.803 175.800 0.055 0.000 1.120 274 F CA -2.393 55.680 58.000 0.121 0.000 1.102 274 F CB 1.137 40.224 39.000 0.145 0.000 1.183 274 F HN 0.401 nan 8.300 nan 0.000 0.476 275 P HA 0.206 nan 4.420 nan 0.000 0.272 275 P C -1.723 175.357 177.300 -0.367 0.000 1.223 275 P CA 0.348 63.236 63.100 -0.352 0.000 0.784 275 P CB 1.144 32.662 31.700 -0.303 0.000 0.923 276 Y N -2.748 117.426 120.300 -0.211 0.000 2.814 276 Y HA 0.566 5.116 4.550 0.000 0.000 0.348 276 Y C -1.613 174.205 175.900 -0.137 0.000 1.245 276 Y CA -1.195 56.779 58.100 -0.209 0.000 1.086 276 Y CB -0.163 38.236 38.460 -0.102 0.000 1.373 276 Y HN 0.239 nan 8.280 nan 0.000 0.451 277 S N 2.113 117.908 115.700 0.158 0.000 2.519 277 S HA 0.791 5.261 4.470 0.000 0.000 0.309 277 S C -0.831 173.810 174.600 0.069 0.000 1.100 277 S CA -0.593 57.671 58.200 0.107 0.000 1.059 277 S CB 1.192 64.382 63.200 -0.016 0.000 1.008 277 S HN 0.849 nan 8.310 nan 0.000 0.478 278 M N 1.332 120.906 119.600 -0.043 0.000 2.631 278 M HA 1.004 5.484 4.480 0.000 0.000 0.288 278 M C -0.465 175.588 176.300 -0.412 0.000 1.260 278 M CA -0.422 54.542 55.300 -0.559 0.000 0.842 278 M CB 1.395 33.203 32.600 -1.320 0.000 1.743 278 M HN 0.650 nan 8.290 nan 0.000 0.461 279 G N -0.202 108.228 108.800 -0.616 0.000 2.489 279 G HA2 0.537 4.497 3.960 0.000 0.000 0.291 279 G HA3 0.537 4.497 3.960 0.000 0.000 0.291 279 G C -2.705 171.779 174.900 -0.694 0.000 1.487 279 G CA -0.972 43.841 45.100 -0.479 0.000 0.795 279 G HN 0.814 nan 8.290 nan 0.000 0.513 280 W N 0.100 121.186 121.300 -0.358 0.000 2.469 280 W HA 0.672 5.332 4.660 -0.000 0.000 0.320 280 W C 0.192 176.588 176.519 -0.204 0.000 1.086 280 W CA -0.431 56.721 57.345 -0.322 0.000 1.211 280 W CB 1.372 30.633 29.460 -0.331 0.000 1.298 280 W HN 0.443 nan 8.180 nan 0.000 0.525 281 H N 1.314 120.447 119.070 0.105 0.000 2.589 281 H HA 0.645 5.201 4.556 0.000 0.000 0.335 281 H C 0.355 175.702 175.328 0.031 0.000 1.019 281 H CA -0.792 55.311 56.048 0.092 0.000 1.213 281 H CB 1.467 31.331 29.762 0.170 0.000 1.472 281 H HN 0.636 nan 8.280 nan 0.000 0.508 282 G N 0.925 109.632 108.800 -0.154 0.000 2.725 282 G HA2 0.551 4.511 3.960 0.000 0.000 0.288 282 G HA3 0.551 4.511 3.960 0.000 0.000 0.288 282 G C -0.921 173.302 174.900 -1.128 0.000 1.399 282 G CA -0.659 44.242 45.100 -0.331 0.000 0.859 282 G HN 0.729 nan 8.290 nan 0.000 0.479 283 A N 0.908 123.134 122.820 -0.989 0.000 2.531 283 A HA 0.545 4.865 4.320 0.000 0.000 0.236 283 A C -1.951 175.117 177.584 -0.860 0.000 1.062 283 A CA -0.444 50.834 52.037 -1.266 0.000 0.760 283 A CB -0.305 18.316 19.000 -0.631 0.000 0.995 283 A HN 0.400 nan 8.150 nan 0.000 0.501 284 P HA 0.184 nan 4.420 nan 0.000 0.275 284 P C -0.693 176.524 177.300 -0.138 0.000 1.228 284 P CA -0.024 63.037 63.100 -0.066 0.000 0.786 284 P CB 0.248 32.056 31.700 0.181 0.000 0.927 285 F N 2.077 122.000 119.950 -0.044 0.000 2.640 285 F HA 0.143 4.670 4.527 0.000 0.000 0.354 285 F C 1.384 177.191 175.800 0.012 0.000 1.213 285 F CA -0.144 57.834 58.000 -0.037 0.000 1.314 285 F CB -1.026 37.943 39.000 -0.052 0.000 1.679 285 F HN 0.253 nan 8.300 nan 0.000 0.622 286 N N -0.135 118.652 118.700 0.146 0.000 2.234 286 N HA 0.143 4.883 4.740 0.000 0.000 0.227 286 N C 1.361 176.926 175.510 0.092 0.000 1.151 286 N CA 0.256 53.383 53.050 0.129 0.000 0.865 286 N CB 0.187 38.755 38.487 0.136 0.000 1.066 286 N HN 0.437 nan 8.380 nan 0.000 0.515 287 G N -0.219 108.625 108.800 0.074 0.000 2.212 287 G HA2 -0.361 3.599 3.960 0.000 0.000 0.267 287 G HA3 -0.361 3.599 3.960 0.000 0.000 0.267 287 G C -0.009 174.920 174.900 0.049 0.000 1.002 287 G CA 0.996 46.128 45.100 0.053 0.000 0.729 287 G HN 0.569 nan 8.290 nan 0.000 0.517 288 E N -0.709 119.527 120.200 0.060 0.000 2.961 288 E HA 0.546 4.897 4.350 0.000 0.000 0.254 288 E C 0.273 176.918 176.600 0.075 0.000 1.192 288 E CA -0.735 55.712 56.400 0.078 0.000 1.069 288 E CB 0.360 30.127 29.700 0.113 0.000 1.338 288 E HN 0.090 nan 8.360 nan 0.000 0.596 289 E N 1.007 121.270 120.200 0.105 0.000 2.003 289 E HA 0.059 4.409 4.350 0.000 0.000 0.279 289 E C -0.794 175.919 176.600 0.188 0.000 1.132 289 E CA 0.213 56.675 56.400 0.104 0.000 0.888 289 E CB -0.246 29.515 29.700 0.102 0.000 1.056 289 E HN 0.305 nan 8.360 nan 0.000 0.399 290 N N 3.871 122.607 118.700 0.059 0.000 2.273 290 N HA 0.033 4.773 4.740 0.000 0.000 0.231 290 N C 0.541 175.916 175.510 -0.224 0.000 1.134 290 N CA 0.034 53.042 53.050 -0.070 0.000 0.856 290 N CB 0.474 38.912 38.487 -0.081 0.000 1.068 290 N HN 0.557 nan 8.380 nan 0.000 0.510 291 Q N 0.075 119.783 119.800 -0.154 0.000 2.181 291 Q HA -0.166 4.174 4.340 0.000 0.000 0.205 291 Q C 1.492 177.290 176.000 -0.338 0.000 0.980 291 Q CA 1.208 56.898 55.803 -0.189 0.000 0.862 291 Q CB -0.082 28.493 28.738 -0.271 0.000 0.905 291 Q HN 0.642 nan 8.270 nan 0.000 0.429 292 H N -2.329 116.450 119.070 -0.485 0.000 2.546 292 H HA -0.064 4.492 4.556 0.000 0.000 0.277 292 H C -0.106 175.173 175.328 -0.081 0.000 1.004 292 H CA 0.130 55.968 56.048 -0.351 0.000 1.231 292 H CB -0.505 29.132 29.762 -0.209 0.000 1.382 292 H HN 0.183 nan 8.280 nan 0.000 0.580 293 W N 2.040 123.093 121.300 -0.411 0.000 2.237 293 W HA 0.327 4.987 4.660 -0.000 0.000 0.335 293 W C 0.026 176.627 176.519 0.137 0.000 1.230 293 W CA -0.250 57.018 57.345 -0.128 0.000 1.253 293 W CB 1.161 30.507 29.460 -0.191 0.000 1.129 293 W HN 0.103 nan 8.180 nan 0.000 0.590 294 Q N 3.121 123.178 119.800 0.428 0.000 2.263 294 Q HA 0.361 4.701 4.340 0.000 0.000 0.266 294 Q C -1.506 174.872 176.000 0.631 0.000 1.002 294 Q CA -0.873 55.199 55.803 0.449 0.000 0.790 294 Q CB 1.358 30.270 28.738 0.290 0.000 1.272 294 Q HN 0.458 nan 8.270 nan 0.000 0.435 295 L N 5.393 126.904 121.223 0.481 0.000 2.514 295 L HA 0.324 4.664 4.340 0.000 0.000 0.280 295 L C -0.818 176.430 176.870 0.629 0.000 1.223 295 L CA 1.145 56.275 54.840 0.483 0.000 0.864 295 L CB 0.187 42.422 42.059 0.293 0.000 1.118 295 L HN 0.874 nan 8.230 nan 0.000 0.494 296 H N 2.780 122.173 119.070 0.538 0.000 3.024 296 H HA 0.713 5.269 4.556 0.000 0.000 0.324 296 H C -1.842 173.544 175.328 0.096 0.000 1.347 296 H CA -0.763 55.510 56.048 0.375 0.000 1.182 296 H CB 0.690 30.562 29.762 0.182 0.000 1.889 296 H HN 0.795 nan 8.280 nan 0.000 0.528 297 A N 2.268 124.934 122.820 -0.256 0.000 2.365 297 A HA 0.523 4.843 4.320 0.000 0.000 0.318 297 A C -1.035 176.257 177.584 -0.486 0.000 1.091 297 A CA -0.746 50.784 52.037 -0.844 0.000 0.763 297 A CB 1.194 19.145 19.000 -1.749 0.000 1.248 297 A HN 0.734 nan 8.150 nan 0.000 0.442 298 H N 0.779 119.543 119.070 -0.511 0.000 2.492 298 H HA 0.526 5.082 4.556 0.000 0.000 0.345 298 H C -1.674 173.196 175.328 -0.763 0.000 1.136 298 H CA -0.120 55.638 56.048 -0.483 0.000 1.202 298 H CB 1.601 31.004 29.762 -0.597 0.000 1.524 298 H HN 0.525 nan 8.280 nan 0.000 0.506 299 F N 2.201 121.858 119.950 -0.488 0.000 2.445 299 F HA 0.212 4.739 4.527 0.000 0.000 0.348 299 F C -0.802 174.787 175.800 -0.352 0.000 1.125 299 F CA -0.726 57.049 58.000 -0.376 0.000 0.983 299 F CB 0.830 39.752 39.000 -0.131 0.000 1.198 299 F HN 0.397 nan 8.300 nan 0.000 0.436 300 Y N 4.088 124.401 120.300 0.020 0.000 2.712 300 Y HA 0.455 5.005 4.550 0.000 0.000 0.328 300 Y C -2.614 173.050 175.900 -0.394 0.000 0.995 300 Y CA -3.351 54.609 58.100 -0.233 0.000 1.283 300 Y CB 0.631 38.777 38.460 -0.523 0.000 1.092 300 Y HN 0.285 nan 8.280 nan 0.000 0.519 301 P HA 0.334 nan 4.420 nan 0.000 0.296 301 P C -2.307 174.910 177.300 -0.137 0.000 1.310 301 P CA -2.256 60.730 63.100 -0.190 0.000 0.900 301 P CB 2.475 34.046 31.700 -0.214 0.000 1.111 302 P HA 0.069 nan 4.420 nan 0.000 0.238 302 P C 0.376 177.699 177.300 0.039 0.000 1.183 302 P CA 0.434 63.523 63.100 -0.020 0.000 0.813 302 P CB 0.562 32.143 31.700 -0.199 0.000 0.944 303 L N 0.497 121.659 121.223 -0.101 0.000 2.525 303 L HA -0.039 4.301 4.340 0.000 0.000 0.278 303 L C 1.745 178.814 176.870 0.331 0.000 1.218 303 L CA 0.077 54.928 54.840 0.018 0.000 0.878 303 L CB 0.247 42.294 42.059 -0.021 0.000 1.127 303 L HN -0.024 nan 8.230 nan 0.000 0.492 304 L N 2.745 124.076 121.223 0.181 0.000 2.920 304 L HA 0.226 4.566 4.340 0.000 0.000 0.168 304 L C 1.957 179.007 176.870 0.300 0.000 1.141 304 L CA 0.574 55.582 54.840 0.280 0.000 0.859 304 L CB -0.143 41.934 42.059 0.030 0.000 1.398 304 L HN 0.448 nan 8.230 nan 0.000 0.517 305 R N -0.205 120.300 120.500 0.009 0.000 2.210 305 R HA 0.284 4.624 4.340 0.000 0.000 0.203 305 R C 0.148 176.366 176.300 -0.137 0.000 1.010 305 R CA 0.797 56.910 56.100 0.022 0.000 1.008 305 R CB 0.261 30.518 30.300 -0.072 0.000 0.923 305 R HN 0.639 nan 8.270 nan 0.000 0.469 306 S N -2.784 112.550 115.700 -0.609 0.000 2.715 306 S HA 0.291 4.761 4.470 0.000 0.000 0.284 306 S C 0.195 174.116 174.600 -1.132 0.000 1.216 306 S CA -0.328 57.197 58.200 -1.126 0.000 0.970 306 S CB 0.678 63.648 63.200 -0.384 0.000 1.273 306 S HN -0.051 nan 8.310 nan 0.000 0.509 307 A N 0.688 123.113 122.820 -0.658 0.000 2.119 307 A HA 0.249 4.569 4.320 0.000 0.000 0.217 307 A C 1.720 179.201 177.584 -0.173 0.000 1.153 307 A CA 1.825 53.691 52.037 -0.284 0.000 0.692 307 A CB -1.107 17.854 19.000 -0.065 0.000 0.799 307 A HN 1.599 nan 8.150 nan 0.000 0.458 308 T N -4.207 110.249 114.554 -0.164 0.000 3.145 308 T HA 0.463 4.813 4.350 0.000 0.000 0.281 308 T C -0.214 174.453 174.700 -0.055 0.000 1.003 308 T CA -0.074 61.986 62.100 -0.067 0.000 0.901 308 T CB 0.141 69.004 68.868 -0.008 0.000 1.112 308 T HN -0.008 nan 8.240 nan 0.000 0.535 309 V N 3.155 122.974 119.914 -0.158 0.000 2.409 309 V HA 0.566 4.687 4.120 0.000 0.000 0.290 309 V C -0.065 175.888 176.094 -0.234 0.000 1.017 309 V CA -1.192 60.993 62.300 -0.192 0.000 0.841 309 V CB 1.309 32.977 31.823 -0.259 0.000 1.003 309 V HN 0.598 nan 8.190 nan 0.000 0.426 310 R N 2.903 123.270 120.500 -0.221 0.000 2.797 310 R HA 0.857 5.197 4.340 0.000 0.000 0.251 310 R C -0.564 175.570 176.300 -0.276 0.000 1.107 310 R CA -1.086 54.873 56.100 -0.236 0.000 1.084 310 R CB 1.264 31.372 30.300 -0.320 0.000 1.205 310 R HN 0.356 nan 8.270 nan 0.000 0.515 311 K N 0.551 120.856 120.400 -0.158 0.000 2.118 311 K HA 0.285 4.605 4.320 0.000 0.000 0.267 311 K C -1.652 174.845 176.600 -0.172 0.000 0.991 311 K CA -0.357 55.868 56.287 -0.103 0.000 0.916 311 K CB 0.687 33.182 32.500 -0.009 0.000 1.041 311 K HN 0.495 nan 8.250 nan 0.000 0.455 312 F N 3.650 123.612 119.950 0.019 0.000 2.427 312 F HA 0.398 4.925 4.527 0.000 0.000 0.348 312 F C 0.187 175.982 175.800 -0.007 0.000 1.125 312 F CA -0.695 57.355 58.000 0.083 0.000 0.989 312 F CB 1.578 40.667 39.000 0.149 0.000 1.165 312 F HN 0.371 nan 8.300 nan 0.000 0.442 313 M N 6.531 126.186 119.600 0.092 0.000 3.176 313 M HA 0.407 4.887 4.480 0.000 0.000 0.284 313 M C -0.893 175.450 176.300 0.072 0.000 1.392 313 M CA -0.216 55.057 55.300 -0.045 0.000 1.520 313 M CB -0.413 32.050 32.600 -0.227 0.000 1.100 313 M HN 0.484 nan 8.290 nan 0.000 0.555 314 V N 0.184 120.165 119.914 0.112 0.000 3.105 314 V HA 1.012 5.132 4.120 0.000 0.000 0.311 314 V C 0.777 176.924 176.094 0.088 0.000 1.282 314 V CA -0.119 62.244 62.300 0.105 0.000 1.065 314 V CB 0.557 32.465 31.823 0.143 0.000 1.136 314 V HN 0.734 nan 8.190 nan 0.000 0.469 315 G N -0.107 108.736 108.800 0.072 0.000 2.660 315 G HA2 -0.454 3.506 3.960 0.000 0.000 0.321 315 G HA3 -0.454 3.506 3.960 0.000 0.000 0.321 315 G C 0.626 175.579 174.900 0.088 0.000 1.246 315 G CA 1.926 47.074 45.100 0.079 0.000 1.000 315 G HN 1.912 nan 8.290 nan 0.000 0.550 316 Y N 2.428 122.733 120.300 0.009 0.000 2.241 316 Y HA -0.101 4.449 4.550 0.000 0.000 0.286 316 Y C 2.971 178.868 175.900 -0.004 0.000 1.166 316 Y CA 2.814 60.916 58.100 0.003 0.000 1.203 316 Y CB -0.173 38.289 38.460 0.003 0.000 0.977 316 Y HN 0.638 nan 8.280 nan 0.000 0.529 317 E N -0.616 119.645 120.200 0.101 0.000 2.268 317 E HA -0.192 4.158 4.350 0.000 0.000 0.195 317 E C 1.999 178.552 176.600 -0.079 0.000 0.995 317 E CA 1.282 57.684 56.400 0.003 0.000 0.836 317 E CB -0.154 29.558 29.700 0.020 0.000 0.763 317 E HN 0.609 nan 8.360 nan 0.000 0.491 318 M N -0.132 119.432 119.600 -0.060 0.000 2.357 318 M HA 0.016 4.496 4.480 0.000 0.000 0.266 318 M C 1.807 178.051 176.300 -0.095 0.000 1.095 318 M CA 0.811 56.077 55.300 -0.056 0.000 1.156 318 M CB 0.299 32.890 32.600 -0.015 0.000 1.365 318 M HN 0.056 nan 8.290 nan 0.000 0.447 319 L N -0.848 120.294 121.223 -0.134 0.000 2.558 319 L HA 0.159 4.499 4.340 0.000 0.000 0.225 319 L C 1.645 178.361 176.870 -0.257 0.000 1.128 319 L CA 0.164 54.911 54.840 -0.154 0.000 0.868 319 L CB -0.198 41.787 42.059 -0.123 0.000 1.006 319 L HN 0.242 nan 8.230 nan 0.000 0.454 320 A N -0.973 121.593 122.820 -0.424 0.000 1.748 320 A HA 0.372 4.692 4.320 0.000 0.000 0.171 320 A C -0.146 177.219 177.584 -0.366 0.000 1.736 320 A CA -0.078 51.641 52.037 -0.531 0.000 1.179 320 A CB 0.809 19.110 19.000 -1.164 0.000 0.961 320 A HN 0.119 nan 8.150 nan 0.000 0.653 321 E N -0.859 119.090 120.200 -0.417 0.000 2.380 321 E HA 0.445 4.795 4.350 0.000 0.000 0.281 321 E C -1.389 175.236 176.600 0.041 0.000 0.999 321 E CA -0.466 55.887 56.400 -0.077 0.000 0.800 321 E CB 1.682 31.430 29.700 0.079 0.000 1.228 321 E HN 0.254 nan 8.360 nan 0.000 0.436 322 T N 2.875 117.440 114.554 0.018 0.000 2.934 322 T HA 0.022 4.372 4.350 0.000 0.000 0.306 322 T C -0.483 174.243 174.700 0.043 0.000 1.042 322 T CA 0.301 62.392 62.100 -0.016 0.000 1.145 322 T CB 0.589 69.408 68.868 -0.080 0.000 0.982 322 T HN 0.256 nan 8.240 nan 0.000 0.544 323 Q N 3.369 123.179 119.800 0.016 0.000 2.290 323 Q HA 0.254 4.594 4.340 0.000 0.000 0.269 323 Q C -0.782 175.179 176.000 -0.066 0.000 1.016 323 Q CA -0.845 54.961 55.803 0.005 0.000 0.754 323 Q CB 1.128 29.895 28.738 0.048 0.000 1.247 323 Q HN 0.798 nan 8.270 nan 0.000 0.451 324 R N 2.161 122.612 120.500 -0.082 0.000 2.486 324 R HA 0.433 4.773 4.340 0.000 0.000 0.286 324 R C -0.365 175.883 176.300 -0.087 0.000 0.999 324 R CA -0.669 55.370 56.100 -0.103 0.000 0.993 324 R CB 1.074 31.307 30.300 -0.112 0.000 1.084 324 R HN 0.374 nan 8.270 nan 0.000 0.487 325 D N 1.133 121.480 120.400 -0.087 0.000 2.240 325 D HA 0.044 4.684 4.640 0.000 0.000 0.206 325 D C 0.673 176.920 176.300 -0.089 0.000 0.963 325 D CA 0.820 54.777 54.000 -0.072 0.000 0.863 325 D CB 0.332 41.097 40.800 -0.057 0.000 0.973 325 D HN 0.502 nan 8.370 nan 0.000 0.501 326 L N 0.008 121.165 121.223 -0.110 0.000 2.333 326 L HA 0.546 4.886 4.340 0.000 0.000 0.269 326 L C 0.092 176.893 176.870 -0.116 0.000 1.010 326 L CA -0.724 54.043 54.840 -0.121 0.000 0.818 326 L CB 2.048 44.026 42.059 -0.135 0.000 1.306 326 L HN -0.178 nan 8.230 nan 0.000 0.430 327 T N -0.296 114.203 114.554 -0.092 0.000 2.816 327 T HA 0.476 4.826 4.350 0.000 0.000 0.282 327 T C 1.204 175.856 174.700 -0.078 0.000 0.993 327 T CA -0.058 62.004 62.100 -0.063 0.000 0.994 327 T CB 1.474 70.327 68.868 -0.025 0.000 1.025 327 T HN 0.843 nan 8.240 nan 0.000 0.529 328 A N 0.486 123.264 122.820 -0.070 0.000 1.969 328 A HA -0.013 4.307 4.320 0.000 0.000 0.218 328 A C 2.163 179.728 177.584 -0.031 0.000 1.169 328 A CA 1.460 53.459 52.037 -0.063 0.000 0.635 328 A CB -0.969 17.980 19.000 -0.085 0.000 0.810 328 A HN 0.912 nan 8.150 nan 0.000 0.445 329 E N 0.085 120.274 120.200 -0.018 0.000 2.072 329 E HA -0.176 4.174 4.350 0.000 0.000 0.191 329 E C 2.194 178.791 176.600 -0.004 0.000 0.985 329 E CA 1.566 57.965 56.400 -0.002 0.000 0.801 329 E CB -0.313 29.392 29.700 0.008 0.000 0.750 329 E HN 0.760 nan 8.360 nan 0.000 0.452 330 Q N 0.230 120.019 119.800 -0.018 0.000 2.084 330 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 330 Q C 2.220 178.236 176.000 0.027 0.000 0.978 330 Q CA 1.607 57.406 55.803 -0.006 0.000 0.844 330 Q CB -0.286 28.437 28.738 -0.025 0.000 0.898 330 Q HN 0.316 nan 8.270 nan 0.000 0.426 331 A N 1.201 124.013 122.820 -0.015 0.000 1.858 331 A HA -0.168 4.152 4.320 0.000 0.000 0.216 331 A C 2.349 180.045 177.584 0.187 0.000 1.190 331 A CA 1.732 53.795 52.037 0.043 0.000 0.617 331 A CB -1.100 17.813 19.000 -0.146 0.000 0.827 331 A HN 0.408 nan 8.150 nan 0.000 0.443 332 A N -0.459 122.409 122.820 0.080 0.000 1.908 332 A HA -0.230 4.090 4.320 0.000 0.000 0.218 332 A C 2.019 179.617 177.584 0.025 0.000 1.181 332 A CA 2.055 54.119 52.037 0.045 0.000 0.627 332 A CB -0.636 18.368 19.000 0.007 0.000 0.818 332 A HN 0.692 nan 8.150 nan 0.000 0.445 333 E N -0.200 120.015 120.200 0.026 0.000 2.038 333 E HA -0.238 4.112 4.350 0.000 0.000 0.195 333 E C 2.232 178.835 176.600 0.006 0.000 1.000 333 E CA 1.518 57.922 56.400 0.008 0.000 0.803 333 E CB -0.119 29.587 29.700 0.010 0.000 0.750 333 E HN 0.649 nan 8.360 nan 0.000 0.448 334 R N 0.037 120.568 120.500 0.052 0.000 2.152 334 R HA -0.102 4.238 4.340 0.000 0.000 0.232 334 R C 2.504 178.753 176.300 -0.086 0.000 1.117 334 R CA 1.004 57.111 56.100 0.011 0.000 0.981 334 R CB -0.308 30.037 30.300 0.075 0.000 0.870 334 R HN 0.283 nan 8.270 nan 0.000 0.451 335 L N 0.338 121.531 121.223 -0.051 0.000 2.179 335 L HA -0.048 4.292 4.340 0.000 0.000 0.208 335 L C 2.436 179.219 176.870 -0.145 0.000 1.096 335 L CA 1.062 55.811 54.840 -0.152 0.000 0.779 335 L CB -0.178 41.815 42.059 -0.111 0.000 0.922 335 L HN 0.120 nan 8.230 nan 0.000 0.443 336 R N -0.091 120.353 120.500 -0.093 0.000 2.148 336 R HA -0.054 4.286 4.340 0.000 0.000 0.227 336 R C 2.342 178.587 176.300 -0.091 0.000 1.103 336 R CA 0.980 57.026 56.100 -0.090 0.000 0.983 336 R CB -0.373 29.888 30.300 -0.065 0.000 0.874 336 R HN 0.284 nan 8.270 nan 0.000 0.451 337 A N 1.397 124.163 122.820 -0.089 0.000 2.076 337 A HA -0.068 4.252 4.320 0.000 0.000 0.220 337 A C 1.349 178.872 177.584 -0.102 0.000 1.160 337 A CA 1.127 53.113 52.037 -0.086 0.000 0.653 337 A CB -0.510 18.444 19.000 -0.077 0.000 0.801 337 A HN 0.191 nan 8.150 nan 0.000 0.455 338 V N -3.184 116.650 119.914 -0.133 0.000 3.234 338 V HA 0.662 4.782 4.120 0.000 0.000 0.317 338 V C 0.521 176.549 176.094 -0.110 0.000 1.081 338 V CA -0.375 61.845 62.300 -0.133 0.000 1.037 338 V CB 1.116 32.828 31.823 -0.184 0.000 1.148 338 V HN 0.238 nan 8.190 nan 0.000 0.453 339 S N 0.567 116.212 115.700 -0.091 0.000 2.585 339 S HA 0.195 4.665 4.470 0.000 0.000 0.273 339 S C 0.472 175.021 174.600 -0.086 0.000 1.339 339 S CA 0.226 58.382 58.200 -0.073 0.000 1.028 339 S CB 0.595 63.764 63.200 -0.051 0.000 0.906 339 S HN 1.142 nan 8.310 nan 0.000 0.528 340 D N 2.395 122.749 120.400 -0.077 0.000 2.427 340 D HA 0.188 4.828 4.640 0.000 0.000 0.224 340 D C -0.059 176.208 176.300 -0.056 0.000 1.157 340 D CA -0.009 53.941 54.000 -0.084 0.000 0.828 340 D CB -0.460 40.285 40.800 -0.091 0.000 0.974 340 D HN 0.406 nan 8.370 nan 0.000 0.498 341 I N 1.136 121.681 120.570 -0.041 0.000 2.410 341 I HA 0.103 4.273 4.170 0.000 0.000 0.286 341 I C 0.155 176.264 176.117 -0.014 0.000 1.009 341 I CA -1.038 60.252 61.300 -0.016 0.000 1.111 341 I CB 1.466 39.461 38.000 -0.010 0.000 1.262 341 I HN 0.073 nan 8.210 nan 0.000 0.443 342 H N 7.039 126.062 119.070 -0.077 0.000 3.167 342 H HA -0.098 4.458 4.556 0.000 0.000 0.306 342 H C 0.843 176.086 175.328 -0.141 0.000 0.965 342 H CA 0.731 56.691 56.048 -0.147 0.000 1.408 342 H CB 0.704 30.334 29.762 -0.221 0.000 1.406 342 H HN 0.617 nan 8.280 nan 0.000 0.576 343 F N 4.288 123.980 119.950 -0.430 0.000 2.184 343 F HA -0.214 4.313 4.527 0.000 0.000 0.301 343 F C 2.185 177.998 175.800 0.022 0.000 1.076 343 F CA 1.080 58.971 58.000 -0.181 0.000 1.295 343 F CB -0.475 38.402 39.000 -0.206 0.000 1.026 343 F HN 0.361 nan 8.300 nan 0.000 0.494 344 R N 0.562 120.982 120.500 -0.132 0.000 2.090 344 R HA -0.074 4.266 4.340 0.000 0.000 0.228 344 R C 2.140 178.481 176.300 0.069 0.000 1.110 344 R CA 1.589 57.725 56.100 0.059 0.000 0.973 344 R CB -0.318 29.963 30.300 -0.031 0.000 0.869 344 R HN 0.521 nan 8.270 nan 0.000 0.440 345 E N -0.191 120.054 120.200 0.074 0.000 2.170 345 E HA -0.088 4.262 4.350 0.000 0.000 0.191 345 E C 1.962 178.583 176.600 0.035 0.000 0.981 345 E CA 1.243 57.663 56.400 0.033 0.000 0.830 345 E CB 0.115 29.828 29.700 0.021 0.000 0.775 345 E HN 0.253 nan 8.360 nan 0.000 0.470 346 S N -0.266 115.462 115.700 0.047 0.000 2.414 346 S HA 0.018 4.488 4.470 0.000 0.000 0.227 346 S C 1.850 176.479 174.600 0.048 0.000 1.022 346 S CA 1.003 59.227 58.200 0.040 0.000 0.958 346 S CB 0.037 63.259 63.200 0.037 0.000 0.797 346 S HN 0.355 nan 8.310 nan 0.000 0.493 347 G N 0.410 109.255 108.800 0.075 0.000 2.184 347 G HA2 -0.250 3.710 3.960 0.000 0.000 0.264 347 G HA3 -0.250 3.710 3.960 0.000 0.000 0.264 347 G C 0.250 175.188 174.900 0.065 0.000 0.975 347 G CA 0.299 45.442 45.100 0.071 0.000 0.642 347 G HN 0.699 nan 8.290 nan 0.000 0.536 348 V N 0.000 119.953 119.914 0.065 0.000 2.409 348 V HA 0.000 4.120 4.120 0.000 0.000 0.244 348 V CA 0.000 62.324 62.300 0.039 0.000 1.235 348 V CB 0.000 31.836 31.823 0.022 0.000 1.184 348 V HN 0.000 nan 8.190 nan 0.000 0.556