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 1n8r_1_N DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRE AWKRPKEGQI AELMWHRMQE WRNEPAVVRI ERPTRLDRAR DATA SEQUENCE SLGYKAKQGI IVVRVAIRKG SSRRTRFNKG RRSKRMMVNR ITRKKNIQRI DATA SEQUENCE AEERANRKFP NLRVLNSYSV GEDGRHKWHE VILIDPDHPA IKSDDQLSWI DATA SEQUENCE SRTRHRLRTF RGLTSAGRRC RGLRGQGKGS EKVRPSLRVN GAKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.613 177.584 0.049 0.000 1.274 1 A CA 0.000 52.060 52.037 0.038 0.000 0.836 1 A CB 0.000 19.026 19.000 0.042 0.000 0.831 2 R N 0.745 121.283 120.500 0.063 0.000 2.623 2 R HA 0.387 4.727 4.340 0.000 0.000 0.271 2 R C 0.755 177.130 176.300 0.126 0.000 1.043 2 R CA 0.698 56.837 56.100 0.065 0.000 1.083 2 R CB 0.537 30.855 30.300 0.031 0.000 0.974 2 R HN 0.896 nan 8.270 nan 0.000 0.436 3 S N 1.465 117.232 115.700 0.111 0.000 2.632 3 S HA 0.254 4.724 4.470 0.000 0.000 0.267 3 S C 1.258 175.959 174.600 0.169 0.000 1.276 3 S CA -0.304 57.962 58.200 0.110 0.000 0.998 3 S CB 1.778 65.077 63.200 0.166 0.000 0.953 3 S HN 0.670 nan 8.310 nan 0.000 0.547 4 A N 1.358 124.163 122.820 -0.025 0.000 1.908 4 A HA -0.006 4.314 4.320 0.000 0.000 0.218 4 A C 1.817 179.468 177.584 0.111 0.000 1.181 4 A CA 1.539 53.558 52.037 -0.030 0.000 0.627 4 A CB -1.574 17.251 19.000 -0.292 0.000 0.818 4 A HN 0.949 nan 8.150 nan 0.000 0.445 5 Y N 1.324 121.712 120.300 0.147 0.000 2.069 5 Y HA -0.321 4.229 4.550 -0.000 0.000 0.278 5 Y C 3.144 179.105 175.900 0.101 0.000 1.175 5 Y CA 1.776 59.935 58.100 0.099 0.000 1.134 5 Y CB -0.619 37.871 38.460 0.050 0.000 0.965 5 Y HN 0.509 nan 8.280 nan 0.000 0.498 6 S N -0.442 115.385 115.700 0.213 0.000 2.444 6 S HA -0.316 4.154 4.470 0.000 0.000 0.244 6 S C 1.521 176.080 174.600 -0.068 0.000 1.025 6 S CA 1.777 59.987 58.200 0.018 0.000 0.995 6 S CB -1.117 62.011 63.200 -0.120 0.000 0.781 6 S HN 0.528 nan 8.310 nan 0.000 0.496 7 Y N 1.450 121.791 120.300 0.069 0.000 2.243 7 Y HA 0.248 4.798 4.550 0.000 0.000 0.293 7 Y C 2.397 178.352 175.900 0.092 0.000 1.124 7 Y CA 0.638 58.773 58.100 0.058 0.000 1.159 7 Y CB -0.402 38.076 38.460 0.030 0.000 1.008 7 Y HN 0.231 nan 8.280 nan 0.000 0.527 8 I N -0.159 120.574 120.570 0.271 0.000 2.264 8 I HA -0.337 3.833 4.170 0.000 0.000 0.248 8 I C 2.604 178.889 176.117 0.281 0.000 1.111 8 I CA 1.536 62.994 61.300 0.263 0.000 1.382 8 I CB -0.401 37.727 38.000 0.212 0.000 1.060 8 I HN 0.149 nan 8.210 nan 0.000 0.418 9 R N 1.025 121.630 120.500 0.176 0.000 2.062 9 R HA -0.217 4.123 4.340 0.000 0.000 0.231 9 R C 2.325 178.705 176.300 0.132 0.000 1.136 9 R CA 1.677 57.856 56.100 0.133 0.000 0.948 9 R CB -0.117 30.219 30.300 0.059 0.000 0.845 9 R HN 0.126 nan 8.270 nan 0.000 0.430 10 E N 0.499 120.739 120.200 0.067 0.000 2.070 10 E HA -0.187 4.163 4.350 0.000 0.000 0.197 10 E C 1.701 178.334 176.600 0.056 0.000 1.004 10 E CA 1.930 58.346 56.400 0.027 0.000 0.805 10 E CB -0.362 29.312 29.700 -0.044 0.000 0.744 10 E HN 0.451 nan 8.360 nan 0.000 0.451 11 A N -0.374 122.496 122.820 0.085 0.000 1.883 11 A HA -0.190 4.130 4.320 0.000 0.000 0.217 11 A C 2.044 179.582 177.584 -0.078 0.000 1.186 11 A CA 1.665 53.706 52.037 0.008 0.000 0.624 11 A CB -1.337 17.677 19.000 0.023 0.000 0.822 11 A HN 0.511 nan 8.150 nan 0.000 0.444 12 W N 0.284 121.593 121.300 0.014 0.000 2.848 12 W HA 0.049 4.709 4.660 -0.000 0.000 0.241 12 W C 1.976 178.504 176.519 0.015 0.000 1.289 12 W CA 1.076 58.430 57.345 0.015 0.000 1.396 12 W CB 0.060 29.524 29.460 0.006 0.000 1.138 12 W HN 0.322 nan 8.180 nan 0.000 0.677 13 K N 0.061 120.537 120.400 0.126 0.000 2.217 13 K HA -0.016 4.304 4.320 0.000 0.000 0.202 13 K C 0.537 177.161 176.600 0.039 0.000 1.051 13 K CA 0.847 57.187 56.287 0.087 0.000 0.952 13 K CB -0.013 32.519 32.500 0.053 0.000 0.736 13 K HN 0.041 nan 8.250 nan 0.000 0.453 14 R N 0.662 121.149 120.500 -0.020 0.000 2.644 14 R HA 0.129 4.469 4.340 0.000 0.000 0.271 14 R C -2.319 173.901 176.300 -0.133 0.000 1.687 14 R CA -1.033 55.037 56.100 -0.050 0.000 1.655 14 R CB 0.933 31.208 30.300 -0.042 0.000 1.285 14 R HN -0.015 nan 8.270 nan 0.000 0.643 15 P HA -0.170 nan 4.420 nan 0.000 0.234 15 P C 0.089 177.247 177.300 -0.237 0.000 1.162 15 P CA 1.086 63.967 63.100 -0.364 0.000 0.759 15 P CB 0.312 31.796 31.700 -0.360 0.000 0.813 16 K N -0.824 119.495 120.400 -0.135 0.000 2.373 16 K HA 0.145 4.465 4.320 0.000 0.000 0.202 16 K C 0.570 177.115 176.600 -0.092 0.000 1.025 16 K CA -0.028 56.204 56.287 -0.091 0.000 1.115 16 K CB 0.656 33.131 32.500 -0.042 0.000 0.858 16 K HN 0.207 nan 8.250 nan 0.000 0.525 17 E N 0.011 120.145 120.200 -0.111 0.000 2.299 17 E HA 0.350 4.700 4.350 0.000 0.000 0.260 17 E C 0.620 177.152 176.600 -0.113 0.000 0.944 17 E CA -0.481 55.862 56.400 -0.095 0.000 0.815 17 E CB 1.096 30.752 29.700 -0.074 0.000 1.252 17 E HN 0.144 nan 8.360 nan 0.000 0.418 18 G N 1.097 109.841 108.800 -0.093 0.000 2.564 18 G HA2 -0.398 3.562 3.960 0.000 0.000 0.309 18 G HA3 -0.398 3.562 3.960 0.000 0.000 0.309 18 G C 0.859 175.689 174.900 -0.117 0.000 1.320 18 G CA 0.952 45.996 45.100 -0.093 0.000 0.941 18 G HN 0.582 nan 8.290 nan 0.000 0.543 19 Q N -0.944 118.793 119.800 -0.106 0.000 2.077 19 Q HA -0.113 4.227 4.340 0.000 0.000 0.206 19 Q C 2.770 178.676 176.000 -0.158 0.000 0.989 19 Q CA 1.676 57.409 55.803 -0.117 0.000 0.853 19 Q CB -0.097 28.594 28.738 -0.079 0.000 0.907 19 Q HN 0.591 nan 8.270 nan 0.000 0.418 20 I N 0.362 120.822 120.570 -0.184 0.000 2.567 20 I HA -0.255 3.915 4.170 0.000 0.000 0.257 20 I C 2.003 177.957 176.117 -0.273 0.000 1.184 20 I CA 0.677 61.818 61.300 -0.264 0.000 1.451 20 I CB -0.092 37.643 38.000 -0.440 0.000 1.089 20 I HN 0.150 nan 8.210 nan 0.000 0.441 21 A N 0.215 122.902 122.820 -0.221 0.000 1.873 21 A HA -0.268 4.052 4.320 0.000 0.000 0.215 21 A C 2.249 179.740 177.584 -0.156 0.000 1.186 21 A CA 1.818 53.751 52.037 -0.174 0.000 0.616 21 A CB -0.594 18.320 19.000 -0.144 0.000 0.823 21 A HN 0.553 nan 8.150 nan 0.000 0.442 22 E N -0.199 119.877 120.200 -0.208 0.000 2.106 22 E HA -0.116 4.234 4.350 0.000 0.000 0.192 22 E C 1.943 178.292 176.600 -0.418 0.000 0.984 22 E CA 0.814 57.037 56.400 -0.295 0.000 0.806 22 E CB -0.203 29.292 29.700 -0.342 0.000 0.750 22 E HN 0.605 nan 8.360 nan 0.000 0.458 23 L N 0.165 121.190 121.223 -0.330 0.000 2.012 23 L HA -0.253 4.087 4.340 0.000 0.000 0.210 23 L C 2.660 179.396 176.870 -0.224 0.000 1.073 23 L CA 0.989 55.673 54.840 -0.259 0.000 0.748 23 L CB -0.443 41.528 42.059 -0.146 0.000 0.891 23 L HN 0.340 nan 8.230 nan 0.000 0.431 24 M N -1.431 118.039 119.600 -0.216 0.000 2.080 24 M HA -0.268 4.212 4.480 0.000 0.000 0.260 24 M C 2.142 178.316 176.300 -0.210 0.000 1.068 24 M CA 1.770 56.916 55.300 -0.258 0.000 1.109 24 M CB -1.478 31.020 32.600 -0.169 0.000 1.342 24 M HN 0.423 nan 8.290 nan 0.000 0.405 25 W N 0.896 122.054 121.300 -0.237 0.000 2.350 25 W HA -0.208 4.452 4.660 -0.000 0.000 0.289 25 W C 2.257 178.729 176.519 -0.078 0.000 1.215 25 W CA 2.004 59.263 57.345 -0.143 0.000 1.236 25 W CB -0.448 28.942 29.460 -0.116 0.000 1.130 25 W HN 0.396 nan 8.180 nan 0.000 0.541 26 H N -1.041 118.002 119.070 -0.046 0.000 2.268 26 H HA -0.032 4.524 4.556 0.000 0.000 0.304 26 H C 2.424 177.507 175.328 -0.408 0.000 1.064 26 H CA 1.301 57.241 56.048 -0.180 0.000 1.316 26 H CB -0.202 29.528 29.762 -0.053 0.000 1.386 26 H HN -0.046 nan 8.280 nan 0.000 0.496 27 R N 0.650 120.930 120.500 -0.366 0.000 2.115 27 R HA -0.196 4.144 4.340 0.000 0.000 0.239 27 R C 2.525 178.168 176.300 -1.096 0.000 1.133 27 R CA 2.019 57.626 56.100 -0.822 0.000 0.935 27 R CB -0.342 29.216 30.300 -1.237 0.000 0.853 27 R HN 0.327 nan 8.270 nan 0.000 0.433 28 M N 0.603 119.561 119.600 -1.070 0.000 2.192 28 M HA -0.316 4.164 4.480 0.000 0.000 0.256 28 M C 2.290 178.325 176.300 -0.441 0.000 1.076 28 M CA 1.765 56.591 55.300 -0.790 0.000 1.075 28 M CB -0.501 31.816 32.600 -0.472 0.000 1.368 28 M HN 0.297 nan 8.290 nan 0.000 0.406 29 Q N 0.012 119.552 119.800 -0.434 0.000 2.084 29 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 29 Q C 1.809 177.692 176.000 -0.195 0.000 0.978 29 Q CA 1.543 57.161 55.803 -0.307 0.000 0.844 29 Q CB -0.082 28.428 28.738 -0.379 0.000 0.898 29 Q HN 0.625 nan 8.270 nan 0.000 0.426 30 E N -0.681 119.386 120.200 -0.222 0.000 2.112 30 E HA -0.133 4.217 4.350 0.000 0.000 0.190 30 E C 1.677 178.316 176.600 0.066 0.000 0.979 30 E CA 0.437 56.791 56.400 -0.077 0.000 0.814 30 E CB 0.026 29.684 29.700 -0.069 0.000 0.762 30 E HN 0.381 nan 8.360 nan 0.000 0.460 31 W N 1.554 122.704 121.300 -0.251 0.000 2.335 31 W HA -0.120 4.540 4.660 -0.000 0.000 0.311 31 W C 2.100 178.557 176.519 -0.103 0.000 1.213 31 W CA 0.792 57.960 57.345 -0.296 0.000 1.274 31 W CB -0.902 28.081 29.460 -0.795 0.000 1.148 31 W HN 0.045 nan 8.180 nan 0.000 0.498 32 R N -0.065 120.521 120.500 0.144 0.000 2.211 32 R HA -0.151 4.189 4.340 0.000 0.000 0.240 32 R C 1.337 177.730 176.300 0.154 0.000 1.144 32 R CA 1.336 57.527 56.100 0.151 0.000 0.992 32 R CB -0.447 29.919 30.300 0.110 0.000 0.869 32 R HN 0.166 nan 8.270 nan 0.000 0.462 33 N N 0.453 119.217 118.700 0.106 0.000 2.280 33 N HA 0.019 4.759 4.740 0.000 0.000 0.192 33 N C -0.191 175.376 175.510 0.095 0.000 1.109 33 N CA 0.360 53.462 53.050 0.086 0.000 0.855 33 N CB 0.473 38.987 38.487 0.045 0.000 0.974 33 N HN 0.361 nan 8.380 nan 0.000 0.482 34 E N 1.208 121.482 120.200 0.123 0.000 2.292 34 E HA 0.271 4.621 4.350 0.000 0.000 0.258 34 E C -1.832 174.838 176.600 0.117 0.000 1.115 34 E CA -1.532 54.932 56.400 0.106 0.000 0.929 34 E CB 0.555 30.314 29.700 0.098 0.000 1.161 34 E HN 0.089 nan 8.360 nan 0.000 0.453 35 P HA 0.078 nan 4.420 nan 0.000 0.307 35 P C -0.102 177.258 177.300 0.100 0.000 1.306 35 P CA -0.077 63.072 63.100 0.082 0.000 0.742 35 P CB 0.451 32.180 31.700 0.049 0.000 1.349 36 A N -0.520 122.345 122.820 0.076 0.000 1.898 36 A HA 0.112 4.432 4.320 0.000 0.000 0.214 36 A C 0.978 178.604 177.584 0.069 0.000 1.183 36 A CA 1.279 53.361 52.037 0.075 0.000 0.622 36 A CB -0.713 18.315 19.000 0.047 0.000 0.824 36 A HN 0.313 nan 8.150 nan 0.000 0.444 37 V N 0.506 120.452 119.914 0.053 0.000 2.409 37 V HA 0.443 4.563 4.120 0.000 0.000 0.290 37 V C -1.089 175.045 176.094 0.067 0.000 1.017 37 V CA -0.466 61.875 62.300 0.068 0.000 0.841 37 V CB 1.413 33.279 31.823 0.072 0.000 1.003 37 V HN 0.050 nan 8.190 nan 0.000 0.426 38 V N 5.859 125.809 119.914 0.060 0.000 2.407 38 V HA 0.462 4.582 4.120 0.000 0.000 0.291 38 V C 0.366 176.506 176.094 0.076 0.000 1.018 38 V CA -0.696 61.638 62.300 0.055 0.000 0.842 38 V CB 1.845 33.676 31.823 0.013 0.000 0.996 38 V HN 0.903 nan 8.190 nan 0.000 0.426 39 R N 5.966 126.556 120.500 0.149 0.000 2.590 39 R HA 0.451 4.791 4.340 0.000 0.000 0.274 39 R C -0.469 175.865 176.300 0.058 0.000 1.061 39 R CA -0.058 56.123 56.100 0.136 0.000 1.081 39 R CB 0.523 30.953 30.300 0.217 0.000 0.984 39 R HN 0.783 nan 8.270 nan 0.000 0.448 40 I N 0.475 121.058 120.570 0.021 0.000 2.498 40 I HA 0.293 4.463 4.170 0.000 0.000 0.290 40 I C 0.377 176.509 176.117 0.026 0.000 1.032 40 I CA -0.888 60.424 61.300 0.019 0.000 1.073 40 I CB 2.361 40.359 38.000 -0.004 0.000 1.251 40 I HN 0.699 nan 8.210 nan 0.000 0.426 41 E N 3.096 123.320 120.200 0.039 0.000 2.085 41 E HA -0.068 4.282 4.350 0.000 0.000 0.194 41 E C 0.107 176.743 176.600 0.061 0.000 0.994 41 E CA 1.276 57.705 56.400 0.048 0.000 0.801 41 E CB 0.326 30.055 29.700 0.048 0.000 0.743 41 E HN 0.482 nan 8.360 nan 0.000 0.453 42 R N -0.004 120.522 120.500 0.043 0.000 2.744 42 R HA 0.363 4.703 4.340 0.000 0.000 0.279 42 R C -2.701 173.579 176.300 -0.033 0.000 0.977 42 R CA -2.368 53.745 56.100 0.022 0.000 0.906 42 R CB 1.183 31.507 30.300 0.039 0.000 1.197 42 R HN -0.104 nan 8.270 nan 0.000 0.463 43 P HA 0.137 nan 4.420 nan 0.000 0.271 43 P C 0.380 177.647 177.300 -0.054 0.000 1.220 43 P CA 0.043 63.057 63.100 -0.143 0.000 0.768 43 P CB 0.665 32.122 31.700 -0.406 0.000 0.848 44 T N 2.253 116.824 114.554 0.029 0.000 2.867 44 T HA -0.078 4.272 4.350 0.000 0.000 0.268 44 T C 0.703 175.369 174.700 -0.058 0.000 1.057 44 T CA 1.246 63.386 62.100 0.067 0.000 1.136 44 T CB -0.179 68.801 68.868 0.186 0.000 0.874 44 T HN 0.366 nan 8.240 nan 0.000 0.466 45 R N 1.279 121.612 120.500 -0.278 0.000 2.575 45 R HA 0.396 4.736 4.340 0.000 0.000 0.281 45 R C 0.930 176.973 176.300 -0.429 0.000 1.272 45 R CA -0.229 55.563 56.100 -0.514 0.000 1.417 45 R CB 0.267 29.944 30.300 -1.038 0.000 1.121 45 R HN 0.218 nan 8.270 nan 0.000 0.583 46 L N 2.014 123.112 121.223 -0.210 0.000 2.043 46 L HA -0.303 4.037 4.340 0.000 0.000 0.212 46 L C 1.956 178.701 176.870 -0.208 0.000 1.075 46 L CA 2.024 56.759 54.840 -0.174 0.000 0.752 46 L CB -0.130 41.948 42.059 0.031 0.000 0.891 46 L HN 0.655 nan 8.230 nan 0.000 0.432 47 D N -0.830 119.485 120.400 -0.141 0.000 2.087 47 D HA -0.284 4.356 4.640 0.000 0.000 0.192 47 D C 2.078 178.221 176.300 -0.263 0.000 0.993 47 D CA 1.045 54.931 54.000 -0.191 0.000 0.828 47 D CB -0.596 40.181 40.800 -0.039 0.000 0.968 47 D HN 0.181 nan 8.370 nan 0.000 0.448 48 R N 1.195 121.486 120.500 -0.348 0.000 2.115 48 R HA -0.141 4.199 4.340 0.000 0.000 0.239 48 R C 2.541 178.645 176.300 -0.327 0.000 1.133 48 R CA 1.831 57.672 56.100 -0.432 0.000 0.935 48 R CB -1.284 28.497 30.300 -0.866 0.000 0.853 48 R HN 0.388 nan 8.270 nan 0.000 0.433 49 A N 1.240 123.837 122.820 -0.372 0.000 1.849 49 A HA -0.240 4.080 4.320 0.000 0.000 0.217 49 A C 2.301 179.899 177.584 0.024 0.000 1.202 49 A CA 2.085 54.061 52.037 -0.101 0.000 0.629 49 A CB -0.652 18.156 19.000 -0.319 0.000 0.834 49 A HN 0.387 nan 8.150 nan 0.000 0.447 50 R N -0.790 119.696 120.500 -0.022 0.000 2.103 50 R HA -0.146 4.194 4.340 0.000 0.000 0.242 50 R C 2.604 178.878 176.300 -0.044 0.000 1.142 50 R CA 1.595 57.701 56.100 0.010 0.000 0.960 50 R CB -0.584 29.617 30.300 -0.165 0.000 0.858 50 R HN 0.562 nan 8.270 nan 0.000 0.439 51 S N 0.569 116.211 115.700 -0.098 0.000 2.419 51 S HA -0.012 4.458 4.470 0.000 0.000 0.233 51 S C 1.796 176.386 174.600 -0.017 0.000 1.016 51 S CA 0.764 58.923 58.200 -0.069 0.000 0.974 51 S CB 0.029 63.175 63.200 -0.089 0.000 0.786 51 S HN 0.242 nan 8.310 nan 0.000 0.492 52 L N -0.454 120.776 121.223 0.012 0.000 2.375 52 L HA 0.252 4.592 4.340 0.000 0.000 0.215 52 L C 1.930 178.848 176.870 0.080 0.000 1.108 52 L CA 0.922 55.796 54.840 0.057 0.000 0.830 52 L CB -0.164 41.956 42.059 0.102 0.000 0.959 52 L HN 0.607 nan 8.230 nan 0.000 0.457 53 G N -1.885 106.965 108.800 0.084 0.000 2.935 53 G HA2 -0.241 3.719 3.960 0.000 0.000 0.213 53 G HA3 -0.241 3.719 3.960 0.000 0.000 0.213 53 G C 0.050 174.992 174.900 0.070 0.000 0.984 53 G CA -0.514 44.635 45.100 0.081 0.000 0.790 53 G HN 0.112 nan 8.290 nan 0.000 0.538 54 Y N 2.416 122.703 120.300 -0.022 0.000 2.805 54 Y HA 0.445 4.995 4.550 -0.000 0.000 0.337 54 Y C 0.357 176.231 175.900 -0.045 0.000 1.252 54 Y CA 0.892 58.971 58.100 -0.034 0.000 1.515 54 Y CB 0.469 38.915 38.460 -0.024 0.000 1.305 54 Y HN 0.115 nan 8.280 nan 0.000 0.600 55 K N 3.976 123.819 120.400 -0.928 0.000 2.523 55 K HA 0.596 4.916 4.320 0.000 0.000 0.257 55 K C -1.440 174.593 176.600 -0.944 0.000 0.932 55 K CA -0.854 55.031 56.287 -0.670 0.000 0.812 55 K CB 1.870 34.168 32.500 -0.337 0.000 1.326 55 K HN 0.680 nan 8.250 nan 0.000 0.433 56 A N 3.482 126.009 122.820 -0.489 0.000 2.666 56 A HA 0.214 4.534 4.320 0.000 0.000 0.301 56 A C -0.285 177.172 177.584 -0.211 0.000 1.470 56 A CA 0.533 52.412 52.037 -0.262 0.000 1.159 56 A CB -0.342 18.644 19.000 -0.023 0.000 1.116 56 A HN 0.664 nan 8.150 nan 0.000 0.548 57 K N 1.601 121.849 120.400 -0.253 0.000 2.579 57 K HA 0.292 4.612 4.320 0.000 0.000 0.284 57 K C -0.881 175.595 176.600 -0.207 0.000 0.990 57 K CA -0.680 55.491 56.287 -0.193 0.000 0.880 57 K CB 1.138 33.522 32.500 -0.193 0.000 1.488 57 K HN 0.683 nan 8.250 nan 0.000 0.425 58 Q N 0.410 120.083 119.800 -0.213 0.000 2.311 58 Q HA 0.238 4.578 4.340 0.000 0.000 0.272 58 Q C 0.563 176.305 176.000 -0.430 0.000 1.012 58 Q CA 1.191 56.785 55.803 -0.349 0.000 0.891 58 Q CB 0.829 29.311 28.738 -0.427 0.000 1.201 58 Q HN 0.945 nan 8.270 nan 0.000 0.391 59 G N 2.511 111.059 108.800 -0.420 0.000 2.176 59 G HA2 -0.241 3.719 3.960 0.000 0.000 0.232 59 G HA3 -0.241 3.719 3.960 0.000 0.000 0.232 59 G C 0.039 174.816 174.900 -0.204 0.000 0.986 59 G CA -0.497 44.426 45.100 -0.294 0.000 0.643 59 G HN 0.554 nan 8.290 nan 0.000 0.522 60 I N 1.117 121.562 120.570 -0.207 0.000 2.362 60 I HA 0.583 4.753 4.170 0.000 0.000 0.289 60 I C -0.242 175.798 176.117 -0.128 0.000 0.994 60 I CA -1.014 60.177 61.300 -0.182 0.000 1.158 60 I CB 1.326 39.171 38.000 -0.258 0.000 1.315 60 I HN -0.059 nan 8.210 nan 0.000 0.451 61 I N 6.822 127.311 120.570 -0.134 0.000 2.740 61 I HA 0.542 4.712 4.170 0.000 0.000 0.303 61 I C -0.314 175.722 176.117 -0.136 0.000 1.044 61 I CA -0.747 60.461 61.300 -0.155 0.000 1.064 61 I CB 2.178 39.989 38.000 -0.316 0.000 1.249 61 I HN 0.109 nan 8.210 nan 0.000 0.433 62 V N 4.771 124.618 119.914 -0.111 0.000 2.876 62 V HA 0.807 4.927 4.120 0.000 0.000 0.312 62 V C -0.893 175.115 176.094 -0.143 0.000 1.085 62 V CA -0.704 61.532 62.300 -0.107 0.000 0.945 62 V CB 2.452 34.254 31.823 -0.035 0.000 1.017 62 V HN 0.456 nan 8.190 nan 0.000 0.428 63 V N 2.900 122.720 119.914 -0.157 0.000 2.969 63 V HA 0.541 4.661 4.120 0.000 0.000 0.304 63 V C -0.526 175.495 176.094 -0.122 0.000 1.192 63 V CA -0.864 61.380 62.300 -0.092 0.000 0.962 63 V CB 2.217 34.030 31.823 -0.018 0.000 1.045 63 V HN 0.924 nan 8.190 nan 0.000 0.428 64 R N 2.106 122.530 120.500 -0.126 0.000 2.428 64 R HA 0.835 5.175 4.340 0.000 0.000 0.294 64 R C -1.691 174.570 176.300 -0.065 0.000 1.000 64 R CA -0.308 55.681 56.100 -0.185 0.000 0.960 64 R CB 1.801 31.864 30.300 -0.394 0.000 1.076 64 R HN 0.551 nan 8.270 nan 0.000 0.475 65 V N 3.042 122.958 119.914 0.004 0.000 2.588 65 V HA 0.585 4.705 4.120 0.000 0.000 0.304 65 V C -0.464 175.699 176.094 0.115 0.000 1.042 65 V CA -0.902 61.436 62.300 0.064 0.000 0.877 65 V CB 1.647 33.493 31.823 0.038 0.000 0.996 65 V HN 0.956 nan 8.190 nan 0.000 0.425 66 A N 6.283 129.165 122.820 0.103 0.000 2.292 66 A HA 0.900 5.220 4.320 0.000 0.000 0.319 66 A C -0.764 176.795 177.584 -0.042 0.000 1.206 66 A CA -0.421 51.605 52.037 -0.019 0.000 0.835 66 A CB 0.482 19.589 19.000 0.178 0.000 1.164 66 A HN 0.609 nan 8.150 nan 0.000 0.505 67 I N 2.539 123.030 120.570 -0.132 0.000 2.730 67 I HA 0.418 4.588 4.170 0.000 0.000 0.298 67 I C 0.194 176.207 176.117 -0.173 0.000 1.089 67 I CA -0.844 60.396 61.300 -0.100 0.000 1.041 67 I CB 1.839 39.811 38.000 -0.046 0.000 1.235 67 I HN 0.929 nan 8.210 nan 0.000 0.423 68 R N 4.274 124.679 120.500 -0.158 0.000 2.643 68 R HA 0.263 4.603 4.340 0.000 0.000 0.270 68 R C -0.638 175.581 176.300 -0.135 0.000 1.061 68 R CA -0.084 55.901 56.100 -0.192 0.000 1.107 68 R CB 0.589 30.806 30.300 -0.139 0.000 0.999 68 R HN 0.557 nan 8.270 nan 0.000 0.460 69 K N 0.807 121.127 120.400 -0.134 0.000 2.102 69 K HA 0.454 4.774 4.320 0.000 0.000 0.244 69 K C 0.232 176.803 176.600 -0.047 0.000 1.021 69 K CA 0.459 56.701 56.287 -0.075 0.000 0.913 69 K CB 0.538 33.002 32.500 -0.060 0.000 1.062 69 K HN 0.924 nan 8.250 nan 0.000 0.485 70 G N 0.378 109.164 108.800 -0.023 0.000 2.681 70 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 70 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 70 G C -0.107 174.787 174.900 -0.009 0.000 1.353 70 G CA -0.265 44.828 45.100 -0.012 0.000 0.872 70 G HN 0.765 nan 8.290 nan 0.000 0.557 71 S N -0.805 114.893 115.700 -0.004 0.000 2.598 71 S HA 0.499 4.969 4.470 0.000 0.000 0.256 71 S C 1.177 175.775 174.600 -0.004 0.000 1.350 71 S CA 1.081 59.281 58.200 -0.001 0.000 0.984 71 S CB 1.008 64.210 63.200 0.003 0.000 0.930 71 S HN 2.454 nan 8.310 nan 0.000 0.577 72 S N 0.250 115.951 115.700 0.001 0.000 2.573 72 S HA 0.069 4.539 4.470 0.000 0.000 0.297 72 S C -0.075 174.524 174.600 -0.002 0.000 1.280 72 S CA -0.223 57.977 58.200 0.001 0.000 1.061 72 S CB -0.342 62.863 63.200 0.008 0.000 0.812 72 S HN 0.637 nan 8.310 nan 0.000 0.500 73 R N 3.283 123.780 120.500 -0.005 0.000 2.565 73 R HA 0.306 4.646 4.340 0.000 0.000 0.286 73 R C 0.066 176.364 176.300 -0.002 0.000 1.256 73 R CA 0.019 56.114 56.100 -0.008 0.000 1.238 73 R CB 0.096 30.388 30.300 -0.014 0.000 1.153 73 R HN 0.534 nan 8.270 nan 0.000 0.553 74 R N 1.825 122.326 120.500 0.002 0.000 2.320 74 R HA 0.260 4.600 4.340 0.000 0.000 0.319 74 R C -0.766 175.537 176.300 0.006 0.000 0.969 74 R CA -0.347 55.758 56.100 0.009 0.000 0.857 74 R CB 0.970 31.282 30.300 0.020 0.000 1.160 74 R HN 0.406 nan 8.270 nan 0.000 0.491 75 T N 4.570 119.124 114.554 0.000 0.000 2.866 75 T HA -0.051 4.299 4.350 0.000 0.000 0.293 75 T C 0.512 175.205 174.700 -0.012 0.000 1.005 75 T CA 0.399 62.490 62.100 -0.014 0.000 1.162 75 T CB 0.134 68.995 68.868 -0.011 0.000 0.968 75 T HN 0.451 nan 8.240 nan 0.000 0.530 76 R N 3.036 123.501 120.500 -0.058 0.000 2.590 76 R HA 0.165 4.505 4.340 0.000 0.000 0.274 76 R C 0.224 176.420 176.300 -0.174 0.000 1.061 76 R CA -0.703 55.332 56.100 -0.109 0.000 1.081 76 R CB 0.151 30.313 30.300 -0.230 0.000 0.984 76 R HN 0.643 nan 8.270 nan 0.000 0.448 77 F N 3.429 123.378 119.950 -0.001 0.000 2.548 77 F HA -0.034 4.493 4.527 0.000 0.000 0.403 77 F C 0.035 175.834 175.800 -0.001 0.000 1.004 77 F CA -0.285 57.714 58.000 -0.001 0.000 1.177 77 F CB 0.139 39.138 39.000 -0.001 0.000 0.974 77 F HN 0.504 nan 8.300 nan 0.000 0.541 78 N N 2.899 121.621 118.700 0.037 0.000 2.383 78 N HA 0.077 4.817 4.740 0.000 0.000 0.192 78 N C -0.465 175.095 175.510 0.084 0.000 1.141 78 N CA 0.212 53.257 53.050 -0.009 0.000 0.851 78 N CB 0.134 38.615 38.487 -0.009 0.000 0.976 78 N HN 0.561 nan 8.380 nan 0.000 0.465 79 K N -1.488 119.045 120.400 0.222 0.000 2.466 79 K HA 0.404 4.724 4.320 0.000 0.000 0.277 79 K C -0.166 176.587 176.600 0.254 0.000 1.039 79 K CA -1.025 55.377 56.287 0.192 0.000 0.904 79 K CB 0.481 33.047 32.500 0.109 0.000 1.506 79 K HN -0.091 nan 8.250 nan 0.000 0.441 80 G N 1.186 110.056 108.800 0.117 0.000 2.138 80 G HA2 0.085 4.045 3.960 0.000 0.000 0.244 80 G HA3 0.085 4.045 3.960 0.000 0.000 0.244 80 G C -0.371 174.477 174.900 -0.086 0.000 1.166 80 G CA 0.434 45.549 45.100 0.026 0.000 0.902 80 G HN 0.208 nan 8.290 nan 0.000 0.460 81 R N 0.638 120.975 120.500 -0.271 0.000 2.522 81 R HA 0.262 4.602 4.340 0.000 0.000 0.283 81 R C 0.352 176.434 176.300 -0.364 0.000 1.074 81 R CA -0.860 54.984 56.100 -0.427 0.000 0.925 81 R CB 1.185 30.902 30.300 -0.970 0.000 1.205 81 R HN 0.833 nan 8.270 nan 0.000 0.436 82 R N 1.448 121.814 120.500 -0.223 0.000 2.694 82 R HA 0.139 4.479 4.340 0.000 0.000 0.268 82 R C 0.663 176.852 176.300 -0.185 0.000 1.061 82 R CA 0.366 56.370 56.100 -0.160 0.000 1.133 82 R CB 0.368 30.609 30.300 -0.099 0.000 1.020 82 R HN 0.783 nan 8.270 nan 0.000 0.475 83 S N 1.428 117.051 115.700 -0.129 0.000 2.378 83 S HA -0.291 4.179 4.470 0.000 0.000 0.229 83 S C 1.729 176.277 174.600 -0.086 0.000 1.052 83 S CA 1.331 59.472 58.200 -0.099 0.000 1.084 83 S CB -0.374 62.796 63.200 -0.049 0.000 0.950 83 S HN 0.686 nan 8.310 nan 0.000 0.440 84 K N 1.426 121.785 120.400 -0.069 0.000 2.144 84 K HA -0.104 4.216 4.320 0.000 0.000 0.209 84 K C 1.771 178.338 176.600 -0.055 0.000 1.047 84 K CA 1.460 57.717 56.287 -0.050 0.000 0.927 84 K CB -0.312 32.161 32.500 -0.045 0.000 0.716 84 K HN 0.413 nan 8.250 nan 0.000 0.454 85 R N -0.722 119.721 120.500 -0.096 0.000 2.362 85 R HA 0.202 4.542 4.340 0.000 0.000 0.227 85 R C 1.801 178.024 176.300 -0.128 0.000 0.905 85 R CA -0.006 56.036 56.100 -0.096 0.000 1.067 85 R CB -0.025 30.206 30.300 -0.116 0.000 1.078 85 R HN 0.264 nan 8.270 nan 0.000 0.516 86 M N 0.835 120.337 119.600 -0.164 0.000 2.619 86 M HA 0.069 4.549 4.480 0.000 0.000 0.251 86 M C 0.276 176.694 176.300 0.196 0.000 1.106 86 M CA 0.473 55.705 55.300 -0.114 0.000 1.086 86 M CB -0.295 32.224 32.600 -0.134 0.000 1.465 86 M HN 0.031 nan 8.290 nan 0.000 0.506 87 M N -0.948 118.709 119.600 0.094 0.000 2.245 87 M HA 0.010 4.490 4.480 0.000 0.000 0.335 87 M C 0.545 176.908 176.300 0.106 0.000 1.155 87 M CA 0.257 55.611 55.300 0.089 0.000 1.055 87 M CB 0.097 32.724 32.600 0.045 0.000 1.670 87 M HN -0.144 nan 8.290 nan 0.000 0.447 88 V N 0.231 120.191 119.914 0.076 0.000 3.155 88 V HA 0.011 4.131 4.120 0.000 0.000 0.225 88 V C 1.599 177.711 176.094 0.030 0.000 1.462 88 V CA 0.215 62.547 62.300 0.054 0.000 1.270 88 V CB -0.005 31.843 31.823 0.041 0.000 1.112 88 V HN 0.891 nan 8.190 nan 0.000 0.479 89 N N 1.226 119.942 118.700 0.027 0.000 2.173 89 N HA -0.030 4.710 4.740 0.000 0.000 0.184 89 N C 1.726 177.246 175.510 0.016 0.000 1.025 89 N CA 1.157 54.218 53.050 0.018 0.000 0.852 89 N CB 0.018 38.515 38.487 0.017 0.000 0.998 89 N HN 0.383 nan 8.380 nan 0.000 0.427 90 R N 0.199 120.710 120.500 0.019 0.000 2.317 90 R HA 0.294 4.634 4.340 0.000 0.000 0.208 90 R C 0.415 176.725 176.300 0.016 0.000 0.914 90 R CA -0.122 55.988 56.100 0.017 0.000 1.060 90 R CB 0.289 30.599 30.300 0.016 0.000 1.015 90 R HN 0.149 nan 8.270 nan 0.000 0.498 91 I N 1.206 121.787 120.570 0.019 0.000 2.638 91 I HA 0.029 4.199 4.170 0.000 0.000 0.286 91 I C 0.623 176.748 176.117 0.014 0.000 1.088 91 I CA 0.300 61.610 61.300 0.017 0.000 1.397 91 I CB 1.213 39.227 38.000 0.023 0.000 1.414 91 I HN 0.094 nan 8.210 nan 0.000 0.566 92 T N 2.985 117.546 114.554 0.011 0.000 2.896 92 T HA 0.545 4.895 4.350 0.000 0.000 0.297 92 T C -0.273 174.432 174.700 0.008 0.000 1.108 92 T CA -1.260 60.846 62.100 0.009 0.000 1.004 92 T CB 1.582 70.455 68.868 0.009 0.000 1.159 92 T HN 0.382 nan 8.240 nan 0.000 0.499 93 R N 0.960 121.464 120.500 0.006 0.000 2.707 93 R HA 0.340 4.680 4.340 0.000 0.000 0.270 93 R C 0.471 176.774 176.300 0.005 0.000 1.083 93 R CA -0.579 55.524 56.100 0.006 0.000 1.182 93 R CB 0.546 30.848 30.300 0.004 0.000 1.084 93 R HN 0.750 nan 8.270 nan 0.000 0.528 94 K N 0.610 121.013 120.400 0.005 0.000 2.387 94 K HA 0.087 4.407 4.320 0.000 0.000 0.198 94 K C 0.348 176.949 176.600 0.001 0.000 1.022 94 K CA 0.214 56.504 56.287 0.004 0.000 1.128 94 K CB 0.437 32.941 32.500 0.006 0.000 0.853 94 K HN 0.260 nan 8.250 nan 0.000 0.523 95 K N 2.412 122.812 120.400 -0.001 0.000 2.292 95 K HA 0.118 4.438 4.320 0.000 0.000 0.257 95 K C -0.841 175.751 176.600 -0.013 0.000 0.940 95 K CA -0.776 55.506 56.287 -0.009 0.000 0.811 95 K CB 0.862 33.357 32.500 -0.008 0.000 1.120 95 K HN 0.014 nan 8.250 nan 0.000 0.428 96 N N 4.295 122.983 118.700 -0.019 0.000 2.503 96 N HA 0.029 4.769 4.740 0.000 0.000 0.267 96 N C 1.132 176.618 175.510 -0.041 0.000 1.214 96 N CA -0.122 52.917 53.050 -0.017 0.000 0.959 96 N CB 0.549 39.031 38.487 -0.008 0.000 1.142 96 N HN 0.606 nan 8.380 nan 0.000 0.455 97 I N -0.049 120.509 120.570 -0.020 0.000 2.236 97 I HA -0.368 3.802 4.170 0.000 0.000 0.249 97 I C 2.586 178.613 176.117 -0.150 0.000 1.102 97 I CA 1.565 62.848 61.300 -0.028 0.000 1.365 97 I CB -0.310 37.722 38.000 0.054 0.000 1.051 97 I HN 0.691 nan 8.210 nan 0.000 0.420 98 Q N 1.058 120.703 119.800 -0.259 0.000 2.124 98 Q HA -0.268 4.072 4.340 0.000 0.000 0.202 98 Q C 2.303 178.068 176.000 -0.392 0.000 0.977 98 Q CA 1.642 57.027 55.803 -0.697 0.000 0.850 98 Q CB -0.012 28.439 28.738 -0.478 0.000 0.901 98 Q HN 0.340 nan 8.270 nan 0.000 0.429 99 R N 0.049 120.424 120.500 -0.208 0.000 2.075 99 R HA -0.025 4.315 4.340 0.000 0.000 0.232 99 R C 2.195 178.416 176.300 -0.132 0.000 1.126 99 R CA 1.430 57.440 56.100 -0.150 0.000 0.963 99 R CB -0.187 30.056 30.300 -0.094 0.000 0.858 99 R HN 0.355 nan 8.270 nan 0.000 0.435 100 I N 0.352 120.860 120.570 -0.103 0.000 2.163 100 I HA -0.325 3.845 4.170 0.000 0.000 0.243 100 I C 2.435 178.506 176.117 -0.077 0.000 1.085 100 I CA 1.376 62.637 61.300 -0.065 0.000 1.347 100 I CB -0.558 37.416 38.000 -0.044 0.000 1.044 100 I HN 0.292 nan 8.210 nan 0.000 0.408 101 A N 0.899 123.647 122.820 -0.119 0.000 1.849 101 A HA -0.291 4.029 4.320 0.000 0.000 0.217 101 A C 2.211 179.734 177.584 -0.102 0.000 1.202 101 A CA 2.213 54.188 52.037 -0.103 0.000 0.629 101 A CB -0.914 17.984 19.000 -0.169 0.000 0.834 101 A HN 0.489 nan 8.150 nan 0.000 0.447 102 E N -0.490 119.616 120.200 -0.157 0.000 2.086 102 E HA -0.276 4.074 4.350 0.000 0.000 0.200 102 E C 2.050 178.561 176.600 -0.147 0.000 1.012 102 E CA 1.636 57.946 56.400 -0.151 0.000 0.812 102 E CB -0.309 29.285 29.700 -0.177 0.000 0.743 102 E HN 0.766 nan 8.360 nan 0.000 0.453 103 E N 0.515 120.619 120.200 -0.160 0.000 2.031 103 E HA -0.183 4.167 4.350 0.000 0.000 0.193 103 E C 2.247 178.858 176.600 0.019 0.000 0.994 103 E CA 0.841 57.145 56.400 -0.159 0.000 0.800 103 E CB -0.064 29.595 29.700 -0.069 0.000 0.752 103 E HN 0.170 nan 8.360 nan 0.000 0.447 104 R N 0.403 120.923 120.500 0.032 0.000 2.094 104 R HA -0.193 4.147 4.340 0.000 0.000 0.239 104 R C 2.446 178.801 176.300 0.091 0.000 1.137 104 R CA 1.297 57.436 56.100 0.064 0.000 0.943 104 R CB -0.499 29.823 30.300 0.037 0.000 0.850 104 R HN 0.134 nan 8.270 nan 0.000 0.433 105 A N 1.784 124.654 122.820 0.084 0.000 1.873 105 A HA -0.290 4.030 4.320 0.000 0.000 0.218 105 A C 2.026 179.780 177.584 0.283 0.000 1.193 105 A CA 1.931 54.075 52.037 0.178 0.000 0.629 105 A CB -0.973 18.078 19.000 0.085 0.000 0.826 105 A HN 0.416 nan 8.150 nan 0.000 0.447 106 N N -0.161 118.631 118.700 0.153 0.000 2.104 106 N HA -0.195 4.545 4.740 0.000 0.000 0.190 106 N C 1.937 177.618 175.510 0.285 0.000 1.024 106 N CA 1.703 54.867 53.050 0.190 0.000 0.853 106 N CB -0.312 38.182 38.487 0.012 0.000 1.008 106 N HN 0.557 nan 8.380 nan 0.000 0.424 107 R N 0.247 120.918 120.500 0.285 0.000 2.096 107 R HA -0.034 4.306 4.340 0.000 0.000 0.235 107 R C 1.938 178.292 176.300 0.091 0.000 1.127 107 R CA 0.949 57.181 56.100 0.220 0.000 0.968 107 R CB 0.009 30.414 30.300 0.176 0.000 0.861 107 R HN 0.144 nan 8.270 nan 0.000 0.440 108 K N 0.065 120.493 120.400 0.047 0.000 2.209 108 K HA -0.094 4.226 4.320 0.000 0.000 0.204 108 K C 0.598 176.955 176.600 -0.405 0.000 1.048 108 K CA 1.138 57.300 56.287 -0.207 0.000 0.940 108 K CB -0.037 32.275 32.500 -0.314 0.000 0.729 108 K HN 0.155 nan 8.250 nan 0.000 0.451 109 F N 1.842 121.814 119.950 0.036 0.000 2.664 109 F HA 0.227 4.754 4.527 0.000 0.000 0.322 109 F C -1.465 174.361 175.800 0.042 0.000 1.324 109 F CA -2.449 55.568 58.000 0.028 0.000 1.154 109 F CB 0.808 39.816 39.000 0.014 0.000 1.236 109 F HN -0.088 nan 8.300 nan 0.000 0.532 110 P HA -0.329 nan 4.420 nan 0.000 0.222 110 P C 1.126 178.497 177.300 0.117 0.000 1.155 110 P CA 2.008 65.178 63.100 0.116 0.000 0.890 110 P CB 0.136 31.867 31.700 0.052 0.000 0.790 111 N N -0.285 118.484 118.700 0.114 0.000 2.457 111 N HA -0.036 4.704 4.740 0.000 0.000 0.180 111 N C 0.873 176.434 175.510 0.086 0.000 1.050 111 N CA 0.361 53.465 53.050 0.089 0.000 0.906 111 N CB -0.656 37.877 38.487 0.077 0.000 0.968 111 N HN 0.246 nan 8.380 nan 0.000 0.445 112 L N 0.669 121.961 121.223 0.115 0.000 2.399 112 L HA 0.437 4.777 4.340 0.000 0.000 0.265 112 L C 0.429 177.327 176.870 0.048 0.000 1.089 112 L CA -0.805 54.068 54.840 0.056 0.000 0.802 112 L CB 1.013 43.082 42.059 0.017 0.000 1.180 112 L HN -0.114 nan 8.230 nan 0.000 0.454 113 R N 0.447 120.939 120.500 -0.013 0.000 2.637 113 R HA 0.492 4.832 4.340 0.000 0.000 0.291 113 R C -1.108 175.156 176.300 -0.061 0.000 0.963 113 R CA -0.891 55.200 56.100 -0.015 0.000 0.901 113 R CB 2.287 32.573 30.300 -0.024 0.000 1.160 113 R HN 0.285 nan 8.270 nan 0.000 0.457 114 V N 4.671 124.554 119.914 -0.052 0.000 2.479 114 V HA -0.053 4.067 4.120 0.000 0.000 0.281 114 V C 1.127 177.200 176.094 -0.034 0.000 1.031 114 V CA 0.278 62.538 62.300 -0.068 0.000 1.038 114 V CB 1.012 32.781 31.823 -0.092 0.000 0.981 114 V HN 0.671 nan 8.190 nan 0.000 0.478 115 L N 4.299 125.500 121.223 -0.038 0.000 2.316 115 L HA 0.376 4.716 4.340 0.000 0.000 0.207 115 L C 0.664 177.567 176.870 0.054 0.000 1.070 115 L CA 1.449 56.300 54.840 0.018 0.000 0.820 115 L CB 0.322 42.371 42.059 -0.017 0.000 0.992 115 L HN 0.826 nan 8.230 nan 0.000 0.466 116 N N -1.110 117.597 118.700 0.012 0.000 3.413 116 N HA 0.194 4.934 4.740 0.000 0.000 0.273 116 N C -1.615 173.877 175.510 -0.030 0.000 1.458 116 N CA 0.485 53.545 53.050 0.017 0.000 0.860 116 N CB 1.377 39.902 38.487 0.063 0.000 1.556 116 N HN 0.124 nan 8.380 nan 0.000 0.475 117 S N -0.458 115.230 115.700 -0.020 0.000 2.565 117 S HA 0.705 5.175 4.470 0.000 0.000 0.274 117 S C -1.842 172.752 174.600 -0.010 0.000 1.144 117 S CA -0.836 57.291 58.200 -0.122 0.000 0.849 117 S CB 1.396 64.504 63.200 -0.154 0.000 1.103 117 S HN 0.668 nan 8.310 nan 0.000 0.455 118 Y N -1.189 119.122 120.300 0.018 0.000 2.597 118 Y HA 0.856 5.406 4.550 0.000 0.000 0.340 118 Y C -0.194 175.761 175.900 0.092 0.000 1.097 118 Y CA -1.023 57.099 58.100 0.037 0.000 1.037 118 Y CB 0.928 39.349 38.460 -0.065 0.000 1.305 118 Y HN 0.857 nan 8.280 nan 0.000 0.463 119 S N 0.171 116.057 115.700 0.310 0.000 2.601 119 S HA 0.523 4.993 4.470 0.000 0.000 0.271 119 S C 0.090 174.755 174.600 0.108 0.000 1.305 119 S CA 0.076 58.314 58.200 0.064 0.000 1.022 119 S CB 0.657 63.874 63.200 0.028 0.000 0.940 119 S HN 1.342 nan 8.310 nan 0.000 0.525 120 V N 0.661 120.630 119.914 0.092 0.000 3.111 120 V HA 0.718 4.838 4.120 0.000 0.000 0.343 120 V C 0.659 177.122 176.094 0.615 0.000 1.417 120 V CA 0.158 62.599 62.300 0.236 0.000 1.142 120 V CB -0.768 31.169 31.823 0.189 0.000 1.114 120 V HN 1.389 nan 8.190 nan 0.000 0.520 121 G N 0.975 110.067 108.800 0.487 0.000 2.483 121 G HA2 0.254 4.214 3.960 0.000 0.000 0.521 121 G HA3 0.254 4.214 3.960 0.000 0.000 0.521 121 G C -0.788 174.430 174.900 0.530 0.000 1.278 121 G CA 0.004 45.416 45.100 0.520 0.000 0.965 121 G HN 1.552 nan 8.290 nan 0.000 0.504 122 E N -0.813 119.704 120.200 0.528 0.000 2.389 122 E HA 0.559 4.909 4.350 0.000 0.000 0.281 122 E C -0.952 175.886 176.600 0.396 0.000 1.072 122 E CA -0.333 56.298 56.400 0.385 0.000 0.845 122 E CB 1.571 31.351 29.700 0.134 0.000 1.239 122 E HN 0.830 nan 8.360 nan 0.000 0.434 123 D N 1.163 121.763 120.400 0.332 0.000 2.607 123 D HA 0.344 4.984 4.640 0.000 0.000 0.253 123 D C 1.334 177.732 176.300 0.163 0.000 1.171 123 D CA -0.046 54.132 54.000 0.296 0.000 1.084 123 D CB -0.327 40.705 40.800 0.387 0.000 1.203 123 D HN 0.530 nan 8.370 nan 0.000 0.629 124 G N -1.066 107.821 108.800 0.145 0.000 2.475 124 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 124 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 124 G C 1.264 176.189 174.900 0.042 0.000 1.125 124 G CA 1.362 46.515 45.100 0.088 0.000 0.755 124 G HN 0.648 nan 8.290 nan 0.000 0.565 125 R N -1.489 119.030 120.500 0.031 0.000 2.521 125 R HA 0.310 4.650 4.340 0.000 0.000 0.289 125 R C -0.069 176.101 176.300 -0.217 0.000 0.936 125 R CA -0.383 55.666 56.100 -0.086 0.000 1.089 125 R CB 0.183 30.407 30.300 -0.126 0.000 1.348 125 R HN 0.373 nan 8.270 nan 0.000 0.536 126 H N 0.848 119.749 119.070 -0.282 0.000 2.615 126 H HA 0.572 5.128 4.556 0.000 0.000 0.346 126 H C -0.913 174.054 175.328 -0.602 0.000 1.200 126 H CA -0.514 55.175 56.048 -0.599 0.000 1.264 126 H CB 1.542 30.522 29.762 -1.303 0.000 1.699 126 H HN -0.144 nan 8.280 nan 0.000 0.567 127 K N 0.950 121.030 120.400 -0.532 0.000 2.535 127 K HA 0.214 4.534 4.320 0.000 0.000 0.251 127 K C -1.548 174.805 176.600 -0.411 0.000 0.942 127 K CA -0.712 55.390 56.287 -0.308 0.000 0.798 127 K CB 2.203 34.651 32.500 -0.088 0.000 1.267 127 K HN 0.435 nan 8.250 nan 0.000 0.434 128 W N 1.936 123.192 121.300 -0.074 0.000 2.702 128 W HA 0.339 4.999 4.660 -0.000 0.000 0.331 128 W C -0.247 176.071 176.519 -0.335 0.000 1.049 128 W CA -0.502 56.756 57.345 -0.144 0.000 1.230 128 W CB 1.824 31.162 29.460 -0.203 0.000 1.408 128 W HN 0.649 nan 8.180 nan 0.000 0.492 129 H N 0.204 119.300 119.070 0.043 0.000 2.768 129 H HA 0.282 4.838 4.556 0.000 0.000 0.371 129 H C -0.978 174.197 175.328 -0.255 0.000 1.151 129 H CA -0.721 55.265 56.048 -0.103 0.000 1.165 129 H CB 2.496 32.192 29.762 -0.110 0.000 1.722 129 H HN 0.218 nan 8.280 nan 0.000 0.543 130 E N 1.525 121.480 120.200 -0.408 0.000 2.156 130 E HA 0.416 4.766 4.350 0.000 0.000 0.279 130 E C -0.920 175.336 176.600 -0.573 0.000 0.965 130 E CA -0.725 55.358 56.400 -0.528 0.000 0.789 130 E CB 1.547 30.853 29.700 -0.657 0.000 1.098 130 E HN 0.222 nan 8.360 nan 0.000 0.397 131 V N 5.295 125.017 119.914 -0.320 0.000 2.427 131 V HA 0.331 4.451 4.120 0.000 0.000 0.286 131 V C 0.079 176.052 176.094 -0.202 0.000 1.034 131 V CA -0.643 61.510 62.300 -0.245 0.000 0.893 131 V CB 1.266 32.989 31.823 -0.167 0.000 0.982 131 V HN 0.611 nan 8.190 nan 0.000 0.452 132 I N 6.000 126.485 120.570 -0.140 0.000 2.297 132 I HA 0.356 4.526 4.170 0.000 0.000 0.291 132 I C -0.595 175.458 176.117 -0.107 0.000 1.033 132 I CA -0.111 61.145 61.300 -0.073 0.000 1.253 132 I CB 0.910 38.928 38.000 0.030 0.000 1.396 132 I HN 0.382 nan 8.210 nan 0.000 0.476 133 L N 7.353 128.476 121.223 -0.167 0.000 2.322 133 L HA 0.600 4.940 4.340 0.000 0.000 0.269 133 L C -0.319 176.448 176.870 -0.172 0.000 1.012 133 L CA -0.562 54.163 54.840 -0.190 0.000 0.815 133 L CB 1.519 43.396 42.059 -0.303 0.000 1.295 133 L HN 0.327 nan 8.230 nan 0.000 0.438 134 I N 0.426 120.900 120.570 -0.160 0.000 2.647 134 I HA 0.235 4.405 4.170 0.000 0.000 0.295 134 I C -0.851 175.190 176.117 -0.128 0.000 1.078 134 I CA -0.463 60.738 61.300 -0.165 0.000 1.048 134 I CB 1.916 39.786 38.000 -0.217 0.000 1.239 134 I HN 0.542 nan 8.210 nan 0.000 0.421 135 D N 8.223 128.559 120.400 -0.106 0.000 2.453 135 D HA 0.208 4.848 4.640 0.000 0.000 0.223 135 D C -1.449 174.827 176.300 -0.039 0.000 1.183 135 D CA -1.872 52.102 54.000 -0.044 0.000 0.933 135 D CB 1.357 42.153 40.800 -0.006 0.000 1.038 135 D HN 0.239 nan 8.370 nan 0.000 0.513 136 P HA -0.079 nan 4.420 nan 0.000 0.228 136 P C 0.275 177.559 177.300 -0.027 0.000 1.151 136 P CA 0.720 63.780 63.100 -0.067 0.000 0.770 136 P CB 0.635 32.298 31.700 -0.062 0.000 0.786 137 D N -2.375 118.029 120.400 0.005 0.000 2.367 137 D HA -0.018 4.622 4.640 0.000 0.000 0.207 137 D C 0.602 176.908 176.300 0.009 0.000 1.034 137 D CA 0.221 54.225 54.000 0.007 0.000 0.861 137 D CB -0.093 40.713 40.800 0.011 0.000 0.943 137 D HN 0.300 nan 8.370 nan 0.000 0.515 138 H N 2.633 121.677 119.070 -0.043 0.000 2.668 138 H HA 0.155 4.711 4.556 0.000 0.000 0.303 138 H C -2.251 173.049 175.328 -0.047 0.000 1.074 138 H CA -1.613 54.411 56.048 -0.041 0.000 1.406 138 H CB 1.361 31.096 29.762 -0.045 0.000 1.442 138 H HN -0.074 nan 8.280 nan 0.000 0.482 139 P HA 0.064 nan 4.420 nan 0.000 0.271 139 P C 0.246 177.629 177.300 0.139 0.000 1.233 139 P CA 1.261 64.339 63.100 -0.036 0.000 0.789 139 P CB 1.360 32.992 31.700 -0.113 0.000 0.951 140 A N 1.028 123.896 122.820 0.080 0.000 3.508 140 A HA -0.196 4.124 4.320 0.000 0.000 0.221 140 A C 1.323 178.920 177.584 0.022 0.000 0.779 140 A CA 0.956 53.040 52.037 0.079 0.000 1.840 140 A CB -2.653 16.447 19.000 0.165 0.000 0.875 140 A HN 0.447 nan 8.150 nan 0.000 0.669 141 I N -0.936 119.650 120.570 0.027 0.000 3.300 141 I HA 0.039 4.209 4.170 0.000 0.000 0.279 141 I C 2.154 178.238 176.117 -0.055 0.000 1.172 141 I CA 0.896 62.166 61.300 -0.049 0.000 1.431 141 I CB -0.170 37.787 38.000 -0.072 0.000 1.240 141 I HN 0.297 nan 8.210 nan 0.000 0.453 142 K N 0.622 121.006 120.400 -0.026 0.000 2.103 142 K HA -0.112 4.208 4.320 0.000 0.000 0.207 142 K C 1.679 178.265 176.600 -0.024 0.000 1.048 142 K CA 1.576 57.843 56.287 -0.032 0.000 0.930 142 K CB -0.091 32.395 32.500 -0.023 0.000 0.716 142 K HN 0.149 nan 8.250 nan 0.000 0.444 143 S N 0.643 116.334 115.700 -0.014 0.000 2.605 143 S HA -0.006 4.464 4.470 0.000 0.000 0.217 143 S C -0.007 174.586 174.600 -0.011 0.000 0.958 143 S CA -0.113 58.082 58.200 -0.009 0.000 0.919 143 S CB 0.074 63.272 63.200 -0.003 0.000 0.780 143 S HN 0.215 nan 8.310 nan 0.000 0.507 144 D N 2.092 122.477 120.400 -0.024 0.000 2.347 144 D HA 0.085 4.725 4.640 0.000 0.000 0.235 144 D C 0.042 176.336 176.300 -0.010 0.000 1.149 144 D CA -0.205 53.780 54.000 -0.026 0.000 0.850 144 D CB 0.715 41.483 40.800 -0.052 0.000 1.061 144 D HN -0.024 nan 8.370 nan 0.000 0.487 145 D N 2.662 123.068 120.400 0.010 0.000 2.389 145 D HA -0.149 4.491 4.640 0.000 0.000 0.221 145 D C 1.006 177.345 176.300 0.065 0.000 0.974 145 D CA 1.009 55.030 54.000 0.035 0.000 0.923 145 D CB 0.485 41.303 40.800 0.030 0.000 0.892 145 D HN 0.657 nan 8.370 nan 0.000 0.518 146 Q N -0.967 118.866 119.800 0.055 0.000 2.246 146 Q HA 0.236 4.576 4.340 0.000 0.000 0.222 146 Q C 1.684 177.773 176.000 0.149 0.000 0.851 146 Q CA 0.064 55.934 55.803 0.110 0.000 0.945 146 Q CB 1.182 29.960 28.738 0.068 0.000 1.122 146 Q HN 0.222 nan 8.270 nan 0.000 0.508 147 L N -0.275 120.933 121.223 -0.025 0.000 2.948 147 L HA 0.105 4.445 4.340 0.000 0.000 0.259 147 L C 2.002 178.573 176.870 -0.498 0.000 1.136 147 L CA 0.359 55.015 54.840 -0.308 0.000 0.959 147 L CB 0.352 42.255 42.059 -0.261 0.000 1.370 147 L HN 0.087 nan 8.230 nan 0.000 0.552 148 S N 0.901 116.481 115.700 -0.200 0.000 2.462 148 S HA -0.218 4.252 4.470 0.000 0.000 0.243 148 S C 1.742 176.258 174.600 -0.139 0.000 1.003 148 S CA 1.143 59.253 58.200 -0.150 0.000 0.970 148 S CB -0.753 62.427 63.200 -0.032 0.000 0.762 148 S HN 0.692 nan 8.310 nan 0.000 0.510 149 W N 0.830 122.109 121.300 -0.035 0.000 2.421 149 W HA 0.129 4.789 4.660 0.000 0.000 0.270 149 W C 1.637 178.116 176.519 -0.067 0.000 1.233 149 W CA 0.098 57.425 57.345 -0.030 0.000 1.226 149 W CB -0.712 28.724 29.460 -0.041 0.000 1.121 149 W HN 0.355 nan 8.180 nan 0.000 0.579 150 I N 1.395 121.365 120.570 -1.001 0.000 3.111 150 I HA -0.161 4.009 4.170 0.000 0.000 0.272 150 I C 2.133 178.055 176.117 -0.325 0.000 1.268 150 I CA 0.743 61.458 61.300 -0.976 0.000 1.467 150 I CB 0.001 37.156 38.000 -1.408 0.000 1.087 150 I HN -0.190 nan 8.210 nan 0.000 0.467 151 S N 0.735 116.307 115.700 -0.212 0.000 2.428 151 S HA 0.057 4.527 4.470 0.000 0.000 0.230 151 S C 0.705 175.317 174.600 0.020 0.000 1.014 151 S CA 0.108 58.259 58.200 -0.081 0.000 0.957 151 S CB -0.107 63.050 63.200 -0.070 0.000 0.784 151 S HN 0.313 nan 8.310 nan 0.000 0.499 152 R N 1.760 122.312 120.500 0.088 0.000 2.619 152 R HA 0.017 4.357 4.340 0.000 0.000 0.268 152 R C 1.286 177.666 176.300 0.134 0.000 0.990 152 R CA 0.293 56.475 56.100 0.137 0.000 1.092 152 R CB -0.647 29.788 30.300 0.224 0.000 0.935 152 R HN 0.125 nan 8.270 nan 0.000 0.415 153 T N 2.729 117.335 114.554 0.086 0.000 2.803 153 T HA -0.136 4.214 4.350 0.000 0.000 0.269 153 T C 1.671 176.407 174.700 0.060 0.000 1.052 153 T CA 1.391 63.530 62.100 0.064 0.000 1.136 153 T CB -0.029 68.864 68.868 0.041 0.000 0.864 153 T HN 0.468 nan 8.240 nan 0.000 0.467 154 R N 0.166 120.693 120.500 0.045 0.000 2.293 154 R HA -0.043 4.297 4.340 0.000 0.000 0.219 154 R C 1.604 177.828 176.300 -0.126 0.000 1.091 154 R CA 0.788 56.864 56.100 -0.039 0.000 1.004 154 R CB -0.121 30.135 30.300 -0.074 0.000 0.865 154 R HN 0.467 nan 8.270 nan 0.000 0.469 155 H N 0.020 119.146 119.070 0.093 0.000 2.549 155 H HA 0.172 4.728 4.556 -0.000 0.000 0.279 155 H C -0.037 175.343 175.328 0.086 0.000 1.018 155 H CA -0.069 56.046 56.048 0.111 0.000 1.175 155 H CB 0.336 30.191 29.762 0.155 0.000 1.485 155 H HN -0.004 nan 8.280 nan 0.000 0.543 156 R N 1.081 121.663 120.500 0.137 0.000 2.458 156 R HA 0.014 4.354 4.340 0.000 0.000 0.303 156 R C 0.519 176.909 176.300 0.150 0.000 1.013 156 R CA 0.024 56.197 56.100 0.121 0.000 1.026 156 R CB 0.318 30.666 30.300 0.080 0.000 0.948 156 R HN 0.261 nan 8.270 nan 0.000 0.417 157 L N 2.530 123.871 121.223 0.197 0.000 3.608 157 L HA -0.338 4.002 4.340 0.000 0.000 0.422 157 L C 1.447 178.462 176.870 0.241 0.000 1.260 157 L CA 0.385 55.416 54.840 0.318 0.000 0.889 157 L CB -1.343 40.941 42.059 0.376 0.000 1.821 157 L HN 0.770 nan 8.230 nan 0.000 0.884 158 R N -0.186 120.418 120.500 0.173 0.000 2.133 158 R HA -0.257 4.083 4.340 0.000 0.000 0.245 158 R C 2.140 178.463 176.300 0.038 0.000 1.137 158 R CA 2.241 58.433 56.100 0.155 0.000 0.947 158 R CB -0.994 29.456 30.300 0.250 0.000 0.865 158 R HN 0.740 nan 8.270 nan 0.000 0.437 159 T N 0.059 114.548 114.554 -0.108 0.000 2.665 159 T HA -0.179 4.171 4.350 0.000 0.000 0.268 159 T C 1.765 176.298 174.700 -0.277 0.000 1.035 159 T CA 1.542 63.479 62.100 -0.272 0.000 1.151 159 T CB -0.706 67.849 68.868 -0.521 0.000 0.862 159 T HN 0.219 nan 8.240 nan 0.000 0.438 160 F N 1.833 121.800 119.950 0.029 0.000 2.583 160 F HA 0.158 4.685 4.527 0.000 0.000 0.297 160 F C 2.585 178.395 175.800 0.016 0.000 1.131 160 F CA 0.430 58.441 58.000 0.018 0.000 1.467 160 F CB -0.435 38.576 39.000 0.017 0.000 1.097 160 F HN 0.059 nan 8.300 nan 0.000 0.586 161 R N -0.363 120.216 120.500 0.132 0.000 2.437 161 R HA 0.251 4.591 4.340 0.000 0.000 0.257 161 R C 1.375 177.702 176.300 0.043 0.000 0.927 161 R CA 0.499 56.652 56.100 0.088 0.000 1.078 161 R CB 0.516 30.864 30.300 0.080 0.000 1.161 161 R HN 0.246 nan 8.270 nan 0.000 0.529 162 G N 1.586 110.397 108.800 0.019 0.000 2.160 162 G HA2 -0.259 3.701 3.960 0.000 0.000 0.251 162 G HA3 -0.259 3.701 3.960 0.000 0.000 0.251 162 G C 0.594 175.501 174.900 0.011 0.000 1.008 162 G CA 0.023 45.123 45.100 0.001 0.000 0.724 162 G HN 0.279 nan 8.290 nan 0.000 0.514 163 L N 0.042 121.284 121.223 0.033 0.000 2.552 163 L HA 0.098 4.438 4.340 0.000 0.000 0.227 163 L C 2.058 178.967 176.870 0.065 0.000 1.146 163 L CA 0.697 55.574 54.840 0.062 0.000 0.858 163 L CB -0.438 41.690 42.059 0.116 0.000 0.969 163 L HN 0.337 nan 8.230 nan 0.000 0.451 164 T N -0.503 114.069 114.554 0.030 0.000 2.667 164 T HA 0.001 4.351 4.350 0.000 0.000 0.305 164 T C 1.519 176.224 174.700 0.008 0.000 1.022 164 T CA 0.468 62.578 62.100 0.018 0.000 0.995 164 T CB 1.120 69.971 68.868 -0.029 0.000 1.026 164 T HN 0.397 nan 8.240 nan 0.000 0.527 165 S N 1.455 117.158 115.700 0.006 0.000 2.380 165 S HA -0.135 4.335 4.470 0.000 0.000 0.217 165 S C 2.371 176.967 174.600 -0.007 0.000 1.036 165 S CA 1.093 59.295 58.200 0.003 0.000 1.050 165 S CB -1.245 61.961 63.200 0.011 0.000 1.016 165 S HN 0.817 nan 8.310 nan 0.000 0.419 166 A N 2.080 124.888 122.820 -0.019 0.000 2.024 166 A HA 0.161 4.481 4.320 0.000 0.000 0.220 166 A C 2.270 179.838 177.584 -0.027 0.000 1.164 166 A CA 1.747 53.768 52.037 -0.027 0.000 0.643 166 A CB -1.829 17.137 19.000 -0.057 0.000 0.806 166 A HN 0.714 nan 8.150 nan 0.000 0.451 167 G N -0.221 108.561 108.800 -0.029 0.000 2.552 167 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 167 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 167 G C 1.677 176.570 174.900 -0.011 0.000 1.240 167 G CA 1.011 46.098 45.100 -0.023 0.000 0.796 167 G HN 0.539 nan 8.290 nan 0.000 0.568 168 R N 0.104 120.600 120.500 -0.006 0.000 2.113 168 R HA -0.078 4.262 4.340 0.000 0.000 0.244 168 R C 2.875 179.172 176.300 -0.005 0.000 1.142 168 R CA 1.703 57.800 56.100 -0.005 0.000 0.953 168 R CB -0.296 30.000 30.300 -0.006 0.000 0.860 168 R HN 0.314 nan 8.270 nan 0.000 0.438 169 R N -0.355 120.143 120.500 -0.004 0.000 2.081 169 R HA -0.154 4.186 4.340 0.000 0.000 0.235 169 R C 2.580 178.879 176.300 -0.001 0.000 1.131 169 R CA 1.500 57.600 56.100 -0.001 0.000 0.960 169 R CB -0.809 29.493 30.300 0.003 0.000 0.856 169 R HN 0.359 nan 8.270 nan 0.000 0.436 170 C N 1.063 120.360 119.300 -0.005 0.000 2.419 170 C HA 0.001 4.461 4.460 0.000 0.000 0.281 170 C C 2.109 177.098 174.990 -0.002 0.000 1.336 170 C CA 0.468 59.483 59.018 -0.004 0.000 1.770 170 C CB -0.805 26.927 27.740 -0.012 0.000 1.929 170 C HN 0.339 nan 8.230 nan 0.000 0.509 171 R N 0.122 120.620 120.500 -0.003 0.000 2.319 171 R HA 0.166 4.506 4.340 0.000 0.000 0.204 171 R C 1.661 177.961 176.300 -0.000 0.000 0.954 171 R CA 0.703 56.802 56.100 -0.001 0.000 1.066 171 R CB -0.359 29.940 30.300 -0.001 0.000 0.991 171 R HN 0.702 nan 8.270 nan 0.000 0.486 172 G N 1.035 109.835 108.800 -0.000 0.000 2.148 172 G HA2 -0.273 3.687 3.960 0.000 0.000 0.254 172 G HA3 -0.273 3.687 3.960 0.000 0.000 0.254 172 G C 0.572 175.472 174.900 -0.001 0.000 0.981 172 G CA 0.016 45.116 45.100 0.000 0.000 0.670 172 G HN 0.339 nan 8.290 nan 0.000 0.528 173 L N -0.590 120.631 121.223 -0.002 0.000 2.599 173 L HA 0.203 4.543 4.340 0.000 0.000 0.230 173 L C 2.819 179.686 176.870 -0.005 0.000 1.141 173 L CA 0.272 55.109 54.840 -0.005 0.000 0.877 173 L CB -0.268 41.787 42.059 -0.006 0.000 1.009 173 L HN 0.230 nan 8.230 nan 0.000 0.447 174 R N 0.715 121.213 120.500 -0.003 0.000 2.097 174 R HA -0.088 4.252 4.340 0.000 0.000 0.236 174 R C 1.249 177.546 176.300 -0.004 0.000 1.135 174 R CA 1.200 57.298 56.100 -0.003 0.000 0.934 174 R CB -0.673 29.627 30.300 0.000 0.000 0.846 174 R HN 0.374 nan 8.270 nan 0.000 0.431 175 G N 0.158 108.956 108.800 -0.003 0.000 2.406 175 G HA2 -0.004 3.956 3.960 0.000 0.000 0.251 175 G HA3 -0.004 3.956 3.960 0.000 0.000 0.251 175 G C 0.050 174.947 174.900 -0.004 0.000 1.271 175 G CA -0.383 44.715 45.100 -0.003 0.000 0.859 175 G HN 0.352 nan 8.290 nan 0.000 0.540 176 Q N 1.291 121.088 119.800 -0.005 0.000 2.392 176 Q HA 0.147 4.487 4.340 0.000 0.000 0.203 176 Q C 1.479 177.476 176.000 -0.005 0.000 0.917 176 Q CA 0.398 56.197 55.803 -0.006 0.000 0.939 176 Q CB 0.767 29.500 28.738 -0.008 0.000 1.063 176 Q HN 0.636 nan 8.270 nan 0.000 0.516 177 G N 0.620 109.418 108.800 -0.004 0.000 3.175 177 G HA2 0.173 4.133 3.960 0.000 0.000 0.153 177 G HA3 0.173 4.133 3.960 0.000 0.000 0.153 177 G C -0.855 174.044 174.900 -0.002 0.000 1.216 177 G CA -0.672 44.426 45.100 -0.003 0.000 0.943 177 G HN -0.016 nan 8.290 nan 0.000 0.611 178 K N 0.177 120.576 120.400 -0.001 0.000 2.578 178 K HA 0.166 4.486 4.320 0.000 0.000 0.279 178 K C 1.269 177.868 176.600 -0.000 0.000 0.983 178 K CA 1.601 57.888 56.287 -0.001 0.000 1.078 178 K CB -0.239 32.261 32.500 -0.000 0.000 0.852 178 K HN 1.345 nan 8.250 nan 0.000 0.490 179 G N 1.678 110.478 108.800 -0.000 0.000 2.317 179 G HA2 -0.323 3.637 3.960 0.000 0.000 0.227 179 G HA3 -0.323 3.637 3.960 0.000 0.000 0.227 179 G C 0.398 175.298 174.900 -0.000 0.000 1.042 179 G CA 0.480 45.580 45.100 0.000 0.000 0.623 179 G HN 0.867 nan 8.290 nan 0.000 0.509 180 S N 0.720 116.419 115.700 -0.001 0.000 2.677 180 S HA 0.480 4.950 4.470 0.000 0.000 0.246 180 S C 1.195 175.794 174.600 -0.002 0.000 1.005 180 S CA 0.880 59.079 58.200 -0.002 0.000 1.062 180 S CB 0.682 63.880 63.200 -0.003 0.000 0.778 180 S HN 0.459 nan 8.310 nan 0.000 0.461 181 E N 2.459 122.659 120.200 -0.001 0.000 2.047 181 E HA -0.011 4.339 4.350 0.000 0.000 0.191 181 E C 1.627 178.226 176.600 -0.002 0.000 0.987 181 E CA 1.004 57.403 56.400 -0.002 0.000 0.799 181 E CB -0.011 29.689 29.700 -0.001 0.000 0.752 181 E HN 0.472 nan 8.360 nan 0.000 0.449 182 K N 0.189 120.589 120.400 -0.001 0.000 2.404 182 K HA 0.149 4.469 4.320 0.000 0.000 0.194 182 K C 1.378 177.977 176.600 -0.001 0.000 1.023 182 K CA 0.150 56.436 56.287 -0.001 0.000 1.094 182 K CB 0.832 33.332 32.500 -0.000 0.000 0.841 182 K HN 0.036 nan 8.250 nan 0.000 0.523 183 V N 0.740 120.653 119.914 -0.001 0.000 2.391 183 V HA 0.013 4.133 4.120 0.000 0.000 0.237 183 V C 1.225 177.318 176.094 -0.002 0.000 1.046 183 V CA 0.453 62.752 62.300 -0.001 0.000 1.053 183 V CB -0.041 31.781 31.823 -0.001 0.000 0.704 183 V HN 0.217 nan 8.190 nan 0.000 0.475 184 R N 2.056 122.554 120.500 -0.003 0.000 2.582 184 R HA 0.155 4.495 4.340 0.000 0.000 0.271 184 R C -1.722 174.576 176.300 -0.004 0.000 1.078 184 R CA -1.073 55.025 56.100 -0.005 0.000 1.127 184 R CB 1.065 31.361 30.300 -0.006 0.000 1.038 184 R HN 0.177 nan 8.270 nan 0.000 0.500 185 P HA 0.041 nan 4.420 nan 0.000 0.251 185 P C -0.818 176.479 177.300 -0.005 0.000 1.223 185 P CA 0.386 63.483 63.100 -0.006 0.000 0.796 185 P CB 0.590 32.286 31.700 -0.007 0.000 1.068 186 S N -1.644 114.055 115.700 -0.003 0.000 2.542 186 S HA 0.293 4.763 4.470 0.000 0.000 0.276 186 S C 0.542 175.143 174.600 0.000 0.000 1.148 186 S CA -0.781 57.418 58.200 -0.001 0.000 0.886 186 S CB 0.610 63.810 63.200 -0.001 0.000 1.109 186 S HN -0.158 nan 8.310 nan 0.000 0.458 187 L N 1.902 123.126 121.223 0.001 0.000 1.989 187 L HA -0.039 4.301 4.340 0.000 0.000 0.211 187 L C 3.013 179.885 176.870 0.002 0.000 1.071 187 L CA 1.797 56.638 54.840 0.002 0.000 0.749 187 L CB -0.447 41.614 42.059 0.003 0.000 0.890 187 L HN 0.875 nan 8.230 nan 0.000 0.431 188 R N -0.277 120.225 120.500 0.003 0.000 2.096 188 R HA -0.207 4.133 4.340 0.000 0.000 0.240 188 R C 2.307 178.608 176.300 0.002 0.000 1.139 188 R CA 1.930 58.032 56.100 0.003 0.000 0.952 188 R CB -0.478 29.825 30.300 0.005 0.000 0.854 188 R HN 0.233 nan 8.270 nan 0.000 0.436 189 V N 1.642 121.557 119.914 0.001 0.000 2.594 189 V HA -0.155 3.965 4.120 0.000 0.000 0.253 189 V C 0.792 176.885 176.094 -0.001 0.000 1.069 189 V CA 1.729 64.029 62.300 -0.000 0.000 1.082 189 V CB -0.378 31.444 31.823 -0.001 0.000 0.680 189 V HN 0.397 nan 8.190 nan 0.000 0.469 190 N N 0.346 119.046 118.700 -0.000 0.000 2.346 190 N HA 0.163 4.903 4.740 0.000 0.000 0.225 190 N C 1.303 176.813 175.510 -0.000 0.000 1.144 190 N CA 0.847 53.897 53.050 -0.001 0.000 0.837 190 N CB 0.376 38.862 38.487 -0.001 0.000 1.069 190 N HN 0.636 nan 8.380 nan 0.000 0.487 191 G N 1.098 109.898 108.800 -0.000 0.000 2.166 191 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 191 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 191 G C 0.407 175.307 174.900 0.001 0.000 0.986 191 G CA 0.577 45.678 45.100 0.000 0.000 0.683 191 G HN 0.842 nan 8.290 nan 0.000 0.527 192 A N -1.554 121.267 122.820 0.001 0.000 2.429 192 A HA -0.037 4.283 4.320 0.000 0.000 0.290 192 A C 0.807 178.391 177.584 0.001 0.000 1.439 192 A CA 2.140 54.178 52.037 0.002 0.000 0.731 192 A CB -1.553 17.448 19.000 0.003 0.000 1.138 192 A HN 1.311 nan 8.150 nan 0.000 0.384 193 K N -0.810 119.590 120.400 0.001 0.000 2.706 193 K HA 0.544 4.864 4.320 0.000 0.000 0.203 193 K C 0.290 176.890 176.600 0.001 0.000 1.102 193 K CA 0.599 56.886 56.287 0.001 0.000 1.058 193 K CB 1.040 33.539 32.500 -0.000 0.000 0.779 193 K HN 1.233 nan 8.250 nan 0.000 0.483 194 A N 0.000 122.821 122.820 0.001 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.038 52.037 0.002 0.000 0.836 194 A CB 0.000 19.001 19.000 0.001 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486