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 2z91_1_B DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPAI MSASPGEKVT MTcSASSXSV SSVHWYQQKS GTSPKRWIYD DATA SEQUENCE TSKLPSGVPG RFSGSGSGTS YSLTISSMEA EDAATYYcQQ WSSNPPTFGA DATA SEQUENCE GTKLEVKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.579 176.600 -0.034 0.000 1.382 1 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 1 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 2 L N 2.876 124.070 121.223 -0.049 0.000 2.270 2 L HA 0.339 4.678 4.340 -0.001 0.000 0.286 2 L C -0.275 176.567 176.870 -0.045 0.000 1.059 2 L CA -0.467 54.346 54.840 -0.046 0.000 0.839 2 L CB 0.953 42.974 42.059 -0.064 0.000 1.221 2 L HN -0.104 nan 8.230 nan 0.000 0.431 3 V N 6.534 126.433 119.914 -0.024 0.000 2.521 3 V HA 0.131 4.250 4.120 -0.001 0.000 0.286 3 V C 0.541 176.628 176.094 -0.011 0.000 1.034 3 V CA -0.122 62.169 62.300 -0.015 0.000 1.045 3 V CB 1.142 32.964 31.823 -0.001 0.000 0.974 3 V HN 0.767 nan 8.190 nan 0.000 0.480 4 M N 4.812 124.405 119.600 -0.012 0.000 2.101 4 M HA 0.369 4.848 4.480 -0.001 0.000 0.340 4 M C -0.122 176.191 176.300 0.022 0.000 1.057 4 M CA 0.355 55.649 55.300 -0.010 0.000 0.984 4 M CB 1.321 33.898 32.600 -0.039 0.000 1.560 4 M HN 0.678 nan 8.290 nan 0.000 0.435 5 T N 4.806 119.382 114.554 0.037 0.000 2.743 5 T HA 0.411 4.760 4.350 -0.001 0.000 0.292 5 T C -0.541 174.203 174.700 0.074 0.000 0.972 5 T CA -0.481 61.651 62.100 0.052 0.000 0.967 5 T CB 0.611 69.509 68.868 0.050 0.000 0.926 5 T HN 0.579 nan 8.240 nan 0.000 0.459 6 Q N 1.971 121.820 119.800 0.082 0.000 2.293 6 Q HA 0.596 4.935 4.340 -0.001 0.000 0.261 6 Q C -0.642 175.420 176.000 0.104 0.000 0.960 6 Q CA -0.559 55.313 55.803 0.116 0.000 0.882 6 Q CB 1.596 30.411 28.738 0.128 0.000 1.275 6 Q HN 0.560 nan 8.270 nan 0.000 0.445 7 T N 3.513 118.136 114.554 0.117 0.000 2.933 7 T HA 0.493 4.842 4.350 -0.001 0.000 0.305 7 T C -2.551 172.202 174.700 0.089 0.000 1.092 7 T CA -1.095 61.058 62.100 0.087 0.000 1.008 7 T CB 1.814 70.724 68.868 0.069 0.000 1.102 7 T HN 0.426 nan 8.240 nan 0.000 0.469 8 P HA 0.445 nan 4.420 nan 0.000 0.282 8 P C 0.467 177.801 177.300 0.057 0.000 1.287 8 P CA -0.496 62.636 63.100 0.054 0.000 0.792 8 P CB 0.787 32.511 31.700 0.040 0.000 1.163 9 A N 0.244 123.089 122.820 0.041 0.000 1.929 9 A HA 0.084 4.403 4.320 -0.001 0.000 0.216 9 A C 1.271 178.874 177.584 0.031 0.000 1.176 9 A CA 1.180 53.238 52.037 0.035 0.000 0.628 9 A CB -0.698 18.314 19.000 0.021 0.000 0.816 9 A HN 0.516 nan 8.150 nan 0.000 0.444 10 I N -0.367 120.221 120.570 0.030 0.000 2.647 10 I HA 0.529 4.698 4.170 -0.001 0.000 0.295 10 I C -0.611 175.532 176.117 0.043 0.000 1.078 10 I CA -0.586 60.735 61.300 0.035 0.000 1.048 10 I CB 2.106 40.116 38.000 0.015 0.000 1.239 10 I HN 0.443 nan 8.210 nan 0.000 0.421 11 M N 3.103 122.738 119.600 0.059 0.000 2.414 11 M HA 0.630 5.109 4.480 -0.001 0.000 0.287 11 M C -1.354 174.992 176.300 0.077 0.000 1.181 11 M CA -0.511 54.824 55.300 0.058 0.000 0.933 11 M CB 2.356 34.984 32.600 0.047 0.000 1.732 11 M HN 0.489 nan 8.290 nan 0.000 0.486 12 S N 1.520 117.269 115.700 0.081 0.000 2.578 12 S HA 1.023 5.492 4.470 -0.001 0.000 0.301 12 S C -0.640 174.002 174.600 0.070 0.000 1.091 12 S CA -0.367 57.895 58.200 0.104 0.000 1.032 12 S CB 2.100 65.394 63.200 0.158 0.000 1.064 12 S HN 1.336 nan 8.310 nan 0.000 0.508 13 A N 1.493 124.348 122.820 0.058 0.000 2.520 13 A HA 0.768 5.087 4.320 -0.001 0.000 0.298 13 A C -0.237 177.354 177.584 0.013 0.000 1.051 13 A CA -0.820 51.232 52.037 0.025 0.000 0.690 13 A CB 1.404 20.405 19.000 0.003 0.000 1.281 13 A HN 0.822 nan 8.150 nan 0.000 0.402 14 S N 2.116 117.816 115.700 0.001 0.000 2.601 14 S HA 0.531 5.000 4.470 -0.001 0.000 0.271 14 S C -2.518 172.068 174.600 -0.024 0.000 1.305 14 S CA -0.787 57.404 58.200 -0.015 0.000 1.022 14 S CB 0.492 63.685 63.200 -0.012 0.000 0.940 14 S HN 0.557 nan 8.310 nan 0.000 0.525 15 P HA 0.246 nan 4.420 nan 0.000 0.268 15 P C 0.954 178.235 177.300 -0.032 0.000 1.204 15 P CA 0.872 63.954 63.100 -0.030 0.000 0.768 15 P CB 0.357 32.039 31.700 -0.029 0.000 0.842 16 G N 1.497 110.274 108.800 -0.039 0.000 2.217 16 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.246 16 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.246 16 G C 0.245 175.116 174.900 -0.047 0.000 0.990 16 G CA 0.039 45.114 45.100 -0.042 0.000 0.627 16 G HN 0.632 nan 8.290 nan 0.000 0.522 17 E N 1.011 121.184 120.200 -0.046 0.000 2.331 17 E HA 0.500 4.849 4.350 -0.001 0.000 0.272 17 E C 0.538 177.098 176.600 -0.067 0.000 1.036 17 E CA -0.657 55.715 56.400 -0.046 0.000 0.864 17 E CB 0.469 30.150 29.700 -0.032 0.000 1.035 17 E HN 0.299 nan 8.360 nan 0.000 0.408 18 K N 2.264 122.625 120.400 -0.066 0.000 2.295 18 K HA 0.222 4.541 4.320 -0.001 0.000 0.270 18 K C -1.277 175.271 176.600 -0.087 0.000 1.011 18 K CA -0.383 55.853 56.287 -0.085 0.000 0.953 18 K CB 0.775 33.233 32.500 -0.071 0.000 0.956 18 K HN 0.315 nan 8.250 nan 0.000 0.477 19 V N 2.410 122.253 119.914 -0.119 0.000 2.686 19 V HA 0.326 4.445 4.120 -0.001 0.000 0.306 19 V C -0.987 175.026 176.094 -0.135 0.000 1.065 19 V CA -0.849 61.381 62.300 -0.116 0.000 0.894 19 V CB 2.247 33.988 31.823 -0.136 0.000 1.004 19 V HN 0.892 nan 8.190 nan 0.000 0.424 20 T N 5.639 120.133 114.554 -0.100 0.000 2.921 20 T HA 0.686 5.036 4.350 -0.001 0.000 0.297 20 T C -0.595 174.064 174.700 -0.067 0.000 1.013 20 T CA -0.442 61.599 62.100 -0.098 0.000 0.990 20 T CB 1.492 70.324 68.868 -0.059 0.000 1.023 20 T HN 0.510 nan 8.240 nan 0.000 0.447 21 M N 2.805 122.352 119.600 -0.088 0.000 2.393 21 M HA 0.483 4.962 4.480 -0.001 0.000 0.316 21 M C 0.122 176.507 176.300 0.141 0.000 1.087 21 M CA -0.848 54.461 55.300 0.015 0.000 0.937 21 M CB 2.341 34.936 32.600 -0.007 0.000 1.668 21 M HN 0.707 nan 8.290 nan 0.000 0.438 22 T N -1.251 113.430 114.554 0.213 0.000 2.925 22 T HA 0.611 4.960 4.350 -0.001 0.000 0.285 22 T C -0.749 174.159 174.700 0.347 0.000 1.021 22 T CA -0.813 61.450 62.100 0.271 0.000 1.042 22 T CB 1.738 70.703 68.868 0.162 0.000 1.037 22 T HN 0.849 nan 8.240 nan 0.000 0.481 23 c N 2.730 121.544 118.600 0.357 0.000 2.383 23 c HA 0.743 5.313 4.570 -0.001 0.000 0.330 23 c C -0.051 174.164 174.090 0.209 0.000 1.168 23 c CA -0.439 56.032 56.329 0.236 0.000 1.374 23 c CB 0.004 42.606 42.510 0.154 0.000 2.014 23 c HN 1.022 nan 8.230 nan 0.000 0.439 24 S N 4.140 119.923 115.700 0.138 0.000 2.437 24 S HA 0.784 5.254 4.470 -0.001 0.000 0.305 24 S C 0.035 174.689 174.600 0.089 0.000 1.109 24 S CA -0.166 58.109 58.200 0.124 0.000 1.099 24 S CB 0.950 64.206 63.200 0.093 0.000 1.004 24 S HN 1.241 nan 8.310 nan 0.000 0.475 25 A N 3.273 126.156 122.820 0.105 0.000 2.310 25 A HA 0.522 4.841 4.320 -0.001 0.000 0.299 25 A C 1.252 178.865 177.584 0.050 0.000 1.147 25 A CA -0.177 51.897 52.037 0.063 0.000 0.818 25 A CB 0.490 19.537 19.000 0.078 0.000 1.096 25 A HN 1.144 nan 8.150 nan 0.000 0.495 26 S N 1.324 117.040 115.700 0.027 0.000 2.423 26 S HA 0.048 4.518 4.470 -0.001 0.000 0.231 26 S C 0.850 175.464 174.600 0.024 0.000 1.014 26 S CA 1.179 59.392 58.200 0.022 0.000 0.965 26 S CB -0.239 62.967 63.200 0.010 0.000 0.785 26 S HN 0.676 nan 8.310 nan 0.000 0.495 30 V N 0.131 120.116 119.914 0.118 0.000 2.925 30 V HA 0.836 4.955 4.120 -0.001 0.000 0.311 30 V C 0.911 177.090 176.094 0.142 0.000 1.104 30 V CA -0.183 62.163 62.300 0.076 0.000 0.954 30 V CB 1.593 33.409 31.823 -0.011 0.000 1.022 30 V HN 1.031 nan 8.190 nan 0.000 0.427 31 S N 2.270 118.034 115.700 0.106 0.000 2.406 31 S HA 0.112 4.581 4.470 -0.001 0.000 0.224 31 S C 0.882 175.579 174.600 0.161 0.000 1.030 31 S CA 0.713 58.996 58.200 0.138 0.000 0.958 31 S CB -0.282 62.976 63.200 0.097 0.000 0.811 31 S HN 1.174 nan 8.310 nan 0.000 0.489 32 S N -0.283 115.469 115.700 0.087 0.000 2.798 32 S HA 0.864 5.333 4.470 -0.001 0.000 0.312 32 S C -0.830 173.701 174.600 -0.114 0.000 1.122 32 S CA -0.760 57.490 58.200 0.084 0.000 0.949 32 S CB 1.688 64.980 63.200 0.153 0.000 1.235 32 S HN 0.373 nan 8.310 nan 0.000 0.552 33 V N 0.813 120.720 119.914 -0.011 0.000 2.915 33 V HA 0.307 4.426 4.120 -0.001 0.000 0.273 33 V C -1.656 174.563 176.094 0.209 0.000 1.538 33 V CA -0.514 61.688 62.300 -0.165 0.000 0.946 33 V CB 1.808 33.233 31.823 -0.664 0.000 1.183 33 V HN 1.021 nan 8.190 nan 0.000 0.446 34 H N 2.302 121.315 119.070 -0.095 0.000 2.670 34 H HA 0.582 5.137 4.556 -0.001 0.000 0.361 34 H C -1.541 173.706 175.328 -0.135 0.000 1.169 34 H CA -0.707 55.341 56.048 0.001 0.000 1.198 34 H CB 2.363 32.145 29.762 0.033 0.000 1.700 34 H HN 0.563 nan 8.280 nan 0.000 0.542 35 W N 1.066 122.426 121.300 0.099 0.000 2.819 35 W HA 0.377 5.036 4.660 -0.001 0.000 0.337 35 W C -1.318 175.232 176.519 0.053 0.000 1.077 35 W CA -0.475 56.990 57.345 0.200 0.000 1.226 35 W CB 1.137 30.756 29.460 0.265 0.000 1.419 35 W HN 0.422 nan 8.180 nan 0.000 0.502 36 Y N 1.026 121.685 120.300 0.599 0.000 2.499 36 Y HA 0.413 4.963 4.550 -0.001 0.000 0.347 36 Y C -0.086 175.944 175.900 0.217 0.000 0.987 36 Y CA -1.378 56.985 58.100 0.439 0.000 1.044 36 Y CB 2.243 40.942 38.460 0.399 0.000 1.245 36 Y HN 0.339 nan 8.280 nan 0.000 0.461 37 Q N 2.543 122.374 119.800 0.051 0.000 2.309 37 Q HA 0.497 4.836 4.340 -0.001 0.000 0.264 37 Q C -1.558 174.275 176.000 -0.278 0.000 1.008 37 Q CA -0.883 54.589 55.803 -0.551 0.000 0.853 37 Q CB 2.050 29.902 28.738 -1.475 0.000 1.314 37 Q HN 0.787 nan 8.270 nan 0.000 0.448 38 Q N 3.331 122.947 119.800 -0.307 0.000 2.263 38 Q HA 0.380 4.719 4.340 -0.001 0.000 0.266 38 Q C -1.601 174.291 176.000 -0.179 0.000 1.002 38 Q CA -0.584 55.141 55.803 -0.130 0.000 0.790 38 Q CB 1.617 30.390 28.738 0.058 0.000 1.272 38 Q HN 0.579 nan 8.270 nan 0.000 0.435 39 K N 1.295 121.613 120.400 -0.137 0.000 2.106 39 K HA 0.341 4.660 4.320 -0.001 0.000 0.246 39 K C -0.248 176.322 176.600 -0.050 0.000 0.987 39 K CA -0.695 55.529 56.287 -0.104 0.000 0.904 39 K CB 1.648 34.097 32.500 -0.084 0.000 1.071 39 K HN 0.593 nan 8.250 nan 0.000 0.453 40 S N 0.242 115.922 115.700 -0.033 0.000 2.544 40 S HA 0.151 4.620 4.470 -0.001 0.000 0.290 40 S C 1.119 175.713 174.600 -0.010 0.000 1.276 40 S CA 1.188 59.381 58.200 -0.011 0.000 1.075 40 S CB -0.577 62.623 63.200 -0.000 0.000 0.849 40 S HN 0.838 nan 8.310 nan 0.000 0.494 41 G N 3.259 112.056 108.800 -0.005 0.000 2.199 41 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.254 41 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.254 41 G C 0.322 175.217 174.900 -0.008 0.000 0.982 41 G CA 0.788 45.885 45.100 -0.005 0.000 0.632 41 G HN 1.510 nan 8.290 nan 0.000 0.529 42 T N -1.521 113.027 114.554 -0.011 0.000 2.841 42 T HA 0.793 5.143 4.350 -0.001 0.000 0.276 42 T C 0.407 175.100 174.700 -0.012 0.000 1.003 42 T CA 0.485 62.581 62.100 -0.007 0.000 0.995 42 T CB 1.769 70.636 68.868 -0.002 0.000 1.260 42 T HN 1.357 nan 8.240 nan 0.000 0.581 43 S N -0.026 115.672 115.700 -0.004 0.000 2.687 43 S HA 0.674 5.143 4.470 -0.001 0.000 0.283 43 S C -2.769 171.836 174.600 0.009 0.000 1.170 43 S CA -1.262 56.932 58.200 -0.011 0.000 1.008 43 S CB 0.139 63.336 63.200 -0.005 0.000 1.026 43 S HN 0.612 nan 8.310 nan 0.000 0.541 44 P HA 0.352 nan 4.420 nan 0.000 0.270 44 P C -0.918 176.483 177.300 0.169 0.000 1.227 44 P CA -0.111 63.027 63.100 0.063 0.000 0.788 44 P CB 0.298 31.972 31.700 -0.044 0.000 0.926 45 K N 1.252 121.827 120.400 0.292 0.000 2.553 45 K HA 0.286 4.606 4.320 -0.001 0.000 0.250 45 K C -0.876 176.028 176.600 0.507 0.000 0.953 45 K CA -0.738 55.763 56.287 0.356 0.000 0.800 45 K CB 1.251 33.934 32.500 0.305 0.000 1.243 45 K HN 0.232 nan 8.250 nan 0.000 0.435 46 R N 3.732 124.500 120.500 0.447 0.000 2.538 46 R HA -0.004 4.335 4.340 -0.001 0.000 0.282 46 R C -0.135 176.354 176.300 0.315 0.000 1.009 46 R CA 0.466 56.662 56.100 0.159 0.000 1.063 46 R CB 0.303 30.622 30.300 0.031 0.000 0.945 46 R HN 0.864 nan 8.270 nan 0.000 0.414 47 W N 5.016 126.292 121.300 -0.041 0.000 2.871 47 W HA 0.256 4.915 4.660 -0.001 0.000 0.267 47 W C -0.226 176.306 176.519 0.022 0.000 1.180 47 W CA 0.035 57.376 57.345 -0.006 0.000 1.463 47 W CB 0.770 30.252 29.460 0.036 0.000 0.966 47 W HN 0.393 nan 8.180 nan 0.000 0.605 48 I N 0.976 121.692 120.570 0.244 0.000 2.680 48 I HA 0.140 4.310 4.170 -0.001 0.000 0.291 48 I C -1.237 174.935 176.117 0.091 0.000 1.244 48 I CA -1.039 60.362 61.300 0.168 0.000 1.042 48 I CB 2.056 40.200 38.000 0.240 0.000 1.277 48 I HN -0.241 nan 8.210 nan 0.000 0.423 49 Y N 2.800 122.975 120.300 -0.208 0.000 2.562 49 Y HA 0.597 5.146 4.550 -0.001 0.000 0.343 49 Y C 0.308 176.078 175.900 -0.217 0.000 1.025 49 Y CA -1.662 56.116 58.100 -0.535 0.000 1.082 49 Y CB 0.762 38.833 38.460 -0.649 0.000 1.264 49 Y HN 0.646 nan 8.280 nan 0.000 0.478 50 D N 1.831 122.143 120.400 -0.147 0.000 2.723 50 D HA -0.288 4.351 4.640 -0.001 0.000 0.236 50 D C 1.047 177.361 176.300 0.024 0.000 1.138 50 D CA 2.361 56.347 54.000 -0.023 0.000 0.676 50 D CB -1.150 39.562 40.800 -0.146 0.000 1.069 50 D HN 1.492 nan 8.370 nan 0.000 0.430 51 T N -3.840 110.800 114.554 0.143 0.000 10.265 51 T HA -0.420 3.929 4.350 -0.001 0.000 0.414 51 T C 0.997 175.824 174.700 0.211 0.000 1.478 51 T CA 3.534 65.800 62.100 0.277 0.000 2.460 51 T CB -1.861 67.271 68.868 0.440 0.000 2.923 51 T HN 1.122 nan 8.240 nan 0.000 1.128 52 S N -1.584 114.137 115.700 0.034 0.000 2.820 52 S HA 0.519 4.988 4.470 -0.001 0.000 0.265 52 S C 0.010 174.520 174.600 -0.149 0.000 1.043 52 S CA -0.489 57.698 58.200 -0.022 0.000 1.245 52 S CB 0.607 63.804 63.200 -0.005 0.000 1.187 52 S HN 0.621 nan 8.310 nan 0.000 0.673 53 K N 1.494 121.684 120.400 -0.349 0.000 2.118 53 K HA 0.680 5.000 4.320 -0.001 0.000 0.264 53 K C -1.030 175.315 176.600 -0.425 0.000 1.000 53 K CA -0.284 55.688 56.287 -0.525 0.000 0.929 53 K CB 0.595 32.467 32.500 -1.047 0.000 1.021 53 K HN 0.144 nan 8.250 nan 0.000 0.463 54 L N 4.269 125.373 121.223 -0.199 0.000 2.307 54 L HA 0.475 4.815 4.340 -0.001 0.000 0.284 54 L C -2.072 174.867 176.870 0.114 0.000 1.023 54 L CA -1.629 53.176 54.840 -0.059 0.000 0.810 54 L CB 1.137 43.136 42.059 -0.099 0.000 1.231 54 L HN 0.590 nan 8.230 nan 0.000 0.423 55 P HA 0.231 nan 4.420 nan 0.000 0.281 55 P C -0.500 176.763 177.300 -0.062 0.000 1.249 55 P CA -0.583 62.551 63.100 0.057 0.000 0.810 55 P CB 1.121 32.804 31.700 -0.030 0.000 1.008 56 S N 0.300 115.969 115.700 -0.052 0.000 2.558 56 S HA 0.289 4.758 4.470 -0.001 0.000 0.293 56 S C 1.507 176.045 174.600 -0.103 0.000 1.292 56 S CA 1.456 59.618 58.200 -0.064 0.000 1.063 56 S CB -0.662 62.511 63.200 -0.044 0.000 0.831 56 S HN 0.939 nan 8.310 nan 0.000 0.499 57 G N 1.797 110.528 108.800 -0.115 0.000 2.213 57 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.226 57 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.226 57 G C -0.012 174.726 174.900 -0.270 0.000 0.992 57 G CA -0.114 44.903 45.100 -0.139 0.000 0.632 57 G HN 0.777 nan 8.290 nan 0.000 0.511 58 V N 2.713 122.394 119.914 -0.388 0.000 2.385 58 V HA 0.450 4.570 4.120 -0.001 0.000 0.269 58 V C -1.362 174.567 176.094 -0.275 0.000 1.043 58 V CA -1.516 60.393 62.300 -0.653 0.000 0.906 58 V CB 1.107 32.347 31.823 -0.972 0.000 0.995 58 V HN 0.147 nan 8.190 nan 0.000 0.467 59 P HA -0.005 nan 4.420 nan 0.000 0.264 59 P C 1.173 178.546 177.300 0.121 0.000 1.173 59 P CA 0.514 63.681 63.100 0.111 0.000 0.761 59 P CB 0.587 32.471 31.700 0.307 0.000 0.794 60 G N 3.010 111.841 108.800 0.052 0.000 2.559 60 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.216 60 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.216 60 G C 1.249 176.163 174.900 0.023 0.000 1.126 60 G CA 0.194 45.309 45.100 0.025 0.000 0.778 60 G HN 0.619 nan 8.290 nan 0.000 0.543 61 R N -1.111 119.399 120.500 0.017 0.000 2.189 61 R HA 0.124 4.463 4.340 -0.001 0.000 0.223 61 R C 0.140 176.345 176.300 -0.160 0.000 1.092 61 R CA 0.168 56.209 56.100 -0.098 0.000 0.989 61 R CB -0.367 29.828 30.300 -0.174 0.000 0.876 61 R HN 0.236 nan 8.270 nan 0.000 0.457 62 F N 1.824 121.753 119.950 -0.035 0.000 2.384 62 F HA 0.321 4.847 4.527 -0.001 0.000 0.338 62 F C 0.464 176.214 175.800 -0.084 0.000 1.103 62 F CA -0.020 57.955 58.000 -0.042 0.000 1.157 62 F CB 1.673 40.678 39.000 0.008 0.000 1.167 62 F HN 0.124 nan 8.300 nan 0.000 0.529 63 S N 1.018 116.771 115.700 0.088 0.000 2.537 63 S HA 0.837 5.306 4.470 -0.001 0.000 0.271 63 S C -0.850 173.720 174.600 -0.050 0.000 1.148 63 S CA -0.800 57.402 58.200 0.002 0.000 0.868 63 S CB 1.422 64.606 63.200 -0.026 0.000 1.115 63 S HN 0.966 nan 8.310 nan 0.000 0.461 64 G N 0.437 109.215 108.800 -0.037 0.000 2.537 64 G HA2 0.852 4.812 3.960 -0.001 0.000 0.308 64 G HA3 0.852 4.812 3.960 -0.001 0.000 0.308 64 G C -0.731 174.199 174.900 0.049 0.000 1.237 64 G CA -0.480 44.606 45.100 -0.022 0.000 0.968 64 G HN 1.808 nan 8.290 nan 0.000 0.481 65 S N -1.587 114.182 115.700 0.115 0.000 2.615 65 S HA 0.933 5.402 4.470 -0.001 0.000 0.268 65 S C -0.184 174.463 174.600 0.077 0.000 1.146 65 S CA -0.050 58.200 58.200 0.083 0.000 0.818 65 S CB 1.482 64.689 63.200 0.012 0.000 1.111 65 S HN 2.592 nan 8.310 nan 0.000 0.465 66 G N -0.295 108.447 108.800 -0.096 0.000 2.359 66 G HA2 0.507 4.467 3.960 -0.001 0.000 0.303 66 G HA3 0.507 4.467 3.960 -0.001 0.000 0.303 66 G C -0.694 173.805 174.900 -0.668 0.000 1.293 66 G CA 0.305 45.141 45.100 -0.440 0.000 0.964 66 G HN 2.083 nan 8.290 nan 0.000 0.531 67 S N -2.036 113.071 115.700 -0.989 0.000 2.645 67 S HA 0.710 5.180 4.470 -0.001 0.000 0.268 67 S C 1.067 175.489 174.600 -0.297 0.000 1.110 67 S CA 1.179 59.069 58.200 -0.517 0.000 0.823 67 S CB 0.743 63.832 63.200 -0.185 0.000 1.091 67 S HN 3.059 nan 8.310 nan 0.000 0.466 68 G N 2.025 110.827 108.800 0.003 0.000 2.634 68 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.318 68 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.318 68 G C 0.886 175.889 174.900 0.172 0.000 1.207 68 G CA 1.662 46.807 45.100 0.074 0.000 0.987 68 G HN 2.166 nan 8.290 nan 0.000 0.547 69 T N -2.808 111.810 114.554 0.107 0.000 3.129 69 T HA 0.621 4.970 4.350 -0.001 0.000 0.267 69 T C 0.422 175.220 174.700 0.163 0.000 1.018 69 T CA 1.176 63.368 62.100 0.152 0.000 0.903 69 T CB 0.471 69.393 68.868 0.089 0.000 1.067 69 T HN 1.365 nan 8.240 nan 0.000 0.549 70 S N 0.492 116.240 115.700 0.079 0.000 2.733 70 S HA 0.695 5.164 4.470 -0.001 0.000 0.294 70 S C -1.829 172.722 174.600 -0.081 0.000 1.149 70 S CA -0.620 57.619 58.200 0.065 0.000 1.034 70 S CB 0.578 63.783 63.200 0.009 0.000 1.015 70 S HN 0.378 nan 8.310 nan 0.000 0.486 71 Y N 1.490 121.882 120.300 0.153 0.000 2.602 71 Y HA 0.744 5.293 4.550 -0.001 0.000 0.342 71 Y C 0.350 176.444 175.900 0.323 0.000 1.029 71 Y CA -0.607 57.634 58.100 0.235 0.000 1.080 71 Y CB 2.282 40.913 38.460 0.285 0.000 1.284 71 Y HN 0.686 nan 8.280 nan 0.000 0.485 72 S N 1.323 117.303 115.700 0.466 0.000 2.550 72 S HA 0.666 5.136 4.470 -0.001 0.000 0.270 72 S C -2.154 172.400 174.600 -0.076 0.000 1.145 72 S CA -0.889 57.467 58.200 0.260 0.000 0.852 72 S CB 1.544 64.802 63.200 0.097 0.000 1.119 72 S HN 0.746 nan 8.310 nan 0.000 0.465 73 L N 2.206 123.126 121.223 -0.505 0.000 2.325 73 L HA 0.667 5.006 4.340 -0.001 0.000 0.281 73 L C -1.008 175.624 176.870 -0.398 0.000 1.004 73 L CA -0.147 54.221 54.840 -0.787 0.000 0.823 73 L CB 1.851 42.972 42.059 -1.563 0.000 1.236 73 L HN 0.976 nan 8.230 nan 0.000 0.415 74 T N 5.509 119.914 114.554 -0.249 0.000 2.856 74 T HA 0.564 4.913 4.350 -0.001 0.000 0.283 74 T C -0.262 174.307 174.700 -0.218 0.000 1.008 74 T CA -0.310 61.674 62.100 -0.194 0.000 0.997 74 T CB 1.741 70.530 68.868 -0.132 0.000 0.992 74 T HN 0.363 nan 8.240 nan 0.000 0.454 75 I N 2.862 123.262 120.570 -0.283 0.000 2.390 75 I HA 0.167 4.337 4.170 -0.001 0.000 0.283 75 I C 1.645 177.597 176.117 -0.276 0.000 1.016 75 I CA -0.540 60.500 61.300 -0.432 0.000 1.151 75 I CB 1.733 39.418 38.000 -0.525 0.000 1.293 75 I HN 0.809 nan 8.210 nan 0.000 0.458 76 S N 3.403 118.964 115.700 -0.232 0.000 2.374 76 S HA -0.137 4.332 4.470 -0.001 0.000 0.227 76 S C 0.907 175.426 174.600 -0.135 0.000 1.037 76 S CA 0.930 59.040 58.200 -0.150 0.000 1.024 76 S CB -0.016 63.112 63.200 -0.119 0.000 0.861 76 S HN 0.594 nan 8.310 nan 0.000 0.456 77 S N 0.100 115.703 115.700 -0.161 0.000 2.668 77 S HA 0.550 5.019 4.470 -0.001 0.000 0.277 77 S C -0.786 173.724 174.600 -0.149 0.000 1.170 77 S CA -0.853 57.273 58.200 -0.123 0.000 0.994 77 S CB 1.216 64.363 63.200 -0.088 0.000 1.051 77 S HN 0.553 nan 8.310 nan 0.000 0.484 78 M N 3.594 123.121 119.600 -0.122 0.000 2.250 78 M HA 0.584 5.063 4.480 -0.001 0.000 0.344 78 M C -0.515 175.751 176.300 -0.056 0.000 1.150 78 M CA 0.202 55.437 55.300 -0.109 0.000 1.147 78 M CB 0.792 33.346 32.600 -0.078 0.000 1.498 78 M HN 0.672 nan 8.290 nan 0.000 0.461 79 E N 1.909 122.096 120.200 -0.023 0.000 2.288 79 E HA 0.549 4.898 4.350 -0.001 0.000 0.268 79 E C 0.130 176.750 176.600 0.033 0.000 0.885 79 E CA 0.059 56.464 56.400 0.009 0.000 0.767 79 E CB 1.954 31.672 29.700 0.030 0.000 1.220 79 E HN 0.767 nan 8.360 nan 0.000 0.427 80 A N 2.615 125.447 122.820 0.020 0.000 2.032 80 A HA -0.240 4.079 4.320 -0.001 0.000 0.221 80 A C 1.737 179.350 177.584 0.049 0.000 1.165 80 A CA 1.986 54.034 52.037 0.019 0.000 0.645 80 A CB -0.472 18.524 19.000 -0.007 0.000 0.807 80 A HN 0.759 nan 8.150 nan 0.000 0.453 81 E N -0.186 120.059 120.200 0.074 0.000 2.338 81 E HA -0.191 4.158 4.350 -0.001 0.000 0.197 81 E C 0.366 177.068 176.600 0.171 0.000 1.007 81 E CA 1.065 57.529 56.400 0.108 0.000 0.849 81 E CB -0.103 29.672 29.700 0.124 0.000 0.774 81 E HN 0.566 nan 8.360 nan 0.000 0.506 82 D N 0.468 120.991 120.400 0.205 0.000 2.349 82 D HA 0.049 4.688 4.640 -0.001 0.000 0.215 82 D C 0.106 176.577 176.300 0.285 0.000 1.016 82 D CA 0.315 54.520 54.000 0.342 0.000 0.870 82 D CB 0.197 41.191 40.800 0.323 0.000 0.917 82 D HN 0.159 nan 8.370 nan 0.000 0.524 83 A N 0.751 123.662 122.820 0.152 0.000 2.491 83 A HA 0.512 4.831 4.320 -0.001 0.000 0.261 83 A C 0.480 178.087 177.584 0.039 0.000 1.101 83 A CA 0.460 52.564 52.037 0.113 0.000 0.772 83 A CB 0.152 19.186 19.000 0.056 0.000 1.043 83 A HN 0.222 nan 8.150 nan 0.000 0.501 84 A N 2.122 124.950 122.820 0.013 0.000 2.526 84 A HA 0.723 5.042 4.320 -0.001 0.000 0.306 84 A C -0.317 177.116 177.584 -0.252 0.000 1.088 84 A CA -0.229 51.689 52.037 -0.200 0.000 0.600 84 A CB 0.076 18.805 19.000 -0.451 0.000 1.423 84 A HN 0.947 nan 8.150 nan 0.000 0.582 85 T N 0.775 115.079 114.554 -0.416 0.000 2.823 85 T HA 0.659 5.008 4.350 -0.001 0.000 0.279 85 T C -1.627 172.688 174.700 -0.642 0.000 0.998 85 T CA 0.232 62.102 62.100 -0.383 0.000 0.994 85 T CB 0.491 69.152 68.868 -0.345 0.000 0.960 85 T HN 0.367 nan 8.240 nan 0.000 0.448 86 Y N 1.708 121.867 120.300 -0.235 0.000 2.341 86 Y HA 0.538 5.087 4.550 -0.001 0.000 0.338 86 Y C -0.642 175.227 175.900 -0.051 0.000 0.965 86 Y CA -1.094 56.994 58.100 -0.019 0.000 1.108 86 Y CB 1.109 39.680 38.460 0.184 0.000 1.180 86 Y HN 0.571 nan 8.280 nan 0.000 0.458 87 Y N 2.005 122.567 120.300 0.437 0.000 2.352 87 Y HA 0.541 5.090 4.550 -0.001 0.000 0.339 87 Y C 0.231 176.228 175.900 0.161 0.000 0.992 87 Y CA -1.411 56.868 58.100 0.300 0.000 1.100 87 Y CB 1.233 39.866 38.460 0.288 0.000 1.192 87 Y HN 0.734 nan 8.280 nan 0.000 0.458 88 c N 1.987 120.492 118.600 -0.158 0.000 2.358 88 c HA 0.860 5.429 4.570 -0.001 0.000 0.354 88 c C -0.511 173.432 174.090 -0.245 0.000 1.183 88 c CA -0.665 55.228 56.329 -0.726 0.000 2.150 88 c CB 1.161 42.831 42.510 -1.399 0.000 2.361 88 c HN 0.929 nan 8.230 nan 0.000 0.535 89 Q N 1.120 120.732 119.800 -0.314 0.000 2.418 89 Q HA 0.588 4.927 4.340 -0.001 0.000 0.282 89 Q C -1.754 173.998 176.000 -0.413 0.000 1.044 89 Q CA -0.212 55.322 55.803 -0.447 0.000 0.813 89 Q CB 2.315 30.625 28.738 -0.714 0.000 1.428 89 Q HN 0.945 nan 8.270 nan 0.000 0.402 90 Q N 0.626 120.144 119.800 -0.472 0.000 2.394 90 Q HA 0.461 4.800 4.340 -0.001 0.000 0.273 90 Q C -1.244 174.515 176.000 -0.401 0.000 1.089 90 Q CA -0.470 55.131 55.803 -0.337 0.000 0.812 90 Q CB 1.156 29.740 28.738 -0.257 0.000 1.353 90 Q HN 0.728 nan 8.270 nan 0.000 0.438 91 W N 1.155 122.294 121.300 -0.267 0.000 3.005 91 W HA 0.338 4.997 4.660 -0.001 0.000 0.374 91 W C 0.972 177.418 176.519 -0.122 0.000 1.076 91 W CA -0.023 57.200 57.345 -0.203 0.000 1.794 91 W CB 0.928 30.261 29.460 -0.212 0.000 1.113 91 W HN 0.762 nan 8.180 nan 0.000 0.584 92 S N -0.317 115.416 115.700 0.055 0.000 2.368 92 S HA -0.051 4.418 4.470 -0.001 0.000 0.224 92 S C 1.054 175.667 174.600 0.023 0.000 1.029 92 S CA 0.979 59.206 58.200 0.045 0.000 0.988 92 S CB -0.153 63.060 63.200 0.020 0.000 0.838 92 S HN -0.014 nan 8.310 nan 0.000 0.462 93 S N 0.909 116.593 115.700 -0.025 0.000 2.689 93 S HA 0.429 4.898 4.470 -0.001 0.000 0.306 93 S C -0.533 174.027 174.600 -0.067 0.000 1.104 93 S CA -0.844 57.336 58.200 -0.033 0.000 0.973 93 S CB 1.007 64.183 63.200 -0.040 0.000 1.121 93 S HN 0.220 nan 8.310 nan 0.000 0.523 94 N N 2.639 121.308 118.700 -0.053 0.000 2.408 94 N HA 0.478 5.217 4.740 -0.001 0.000 0.280 94 N C -2.422 173.042 175.510 -0.075 0.000 1.002 94 N CA -0.996 52.012 53.050 -0.070 0.000 0.907 94 N CB 1.383 39.851 38.487 -0.032 0.000 1.161 94 N HN 0.458 nan 8.380 nan 0.000 0.488 95 P HA 0.397 nan 4.420 nan 0.000 0.280 95 P C -2.844 174.298 177.300 -0.264 0.000 1.272 95 P CA -1.391 61.612 63.100 -0.162 0.000 0.819 95 P CB 0.510 32.129 31.700 -0.136 0.000 1.122 96 P HA 0.020 nan 4.420 nan 0.000 0.264 96 P C 0.302 177.229 177.300 -0.621 0.000 1.537 96 P CA 0.171 62.830 63.100 -0.734 0.000 1.189 96 P CB -0.759 30.060 31.700 -1.468 0.000 1.687 97 T N 0.953 115.255 114.554 -0.420 0.000 2.856 97 T HA 0.381 4.730 4.350 -0.001 0.000 0.306 97 T C -0.048 174.431 174.700 -0.368 0.000 1.062 97 T CA -0.079 61.858 62.100 -0.272 0.000 1.083 97 T CB 0.382 69.154 68.868 -0.160 0.000 0.984 97 T HN 0.054 nan 8.240 nan 0.000 0.542 98 F N -0.549 119.295 119.950 -0.177 0.000 2.579 98 F HA 0.655 5.181 4.527 -0.001 0.000 0.324 98 F C 1.047 176.808 175.800 -0.064 0.000 1.058 98 F CA -0.763 57.157 58.000 -0.133 0.000 0.944 98 F CB 1.855 40.751 39.000 -0.172 0.000 1.245 98 F HN 0.969 nan 8.300 nan 0.000 0.477 99 G N -0.126 108.804 108.800 0.216 0.000 2.547 99 G HA2 0.454 4.413 3.960 -0.001 0.000 0.291 99 G HA3 0.454 4.413 3.960 -0.001 0.000 0.291 99 G C 0.331 175.379 174.900 0.245 0.000 1.211 99 G CA -0.236 44.955 45.100 0.150 0.000 0.950 99 G HN 0.871 nan 8.290 nan 0.000 0.504 100 A N -0.861 122.064 122.820 0.175 0.000 2.235 100 A HA 0.527 4.846 4.320 -0.001 0.000 0.208 100 A C 1.470 179.190 177.584 0.227 0.000 1.172 100 A CA 1.260 53.411 52.037 0.190 0.000 0.786 100 A CB -1.023 18.039 19.000 0.103 0.000 0.804 100 A HN 2.541 nan 8.150 nan 0.000 0.479 101 G N -1.969 106.921 108.800 0.151 0.000 2.716 101 G HA2 0.006 3.966 3.960 -0.001 0.000 0.686 101 G HA3 0.006 3.966 3.960 -0.001 0.000 0.686 101 G C -0.401 174.448 174.900 -0.085 0.000 1.337 101 G CA -0.277 44.690 45.100 -0.222 0.000 0.829 101 G HN 0.620 nan 8.290 nan 0.000 0.599 102 T N 2.161 116.684 114.554 -0.052 0.000 2.792 102 T HA 0.514 4.863 4.350 -0.001 0.000 0.280 102 T C 0.328 175.053 174.700 0.042 0.000 0.990 102 T CA -0.522 61.609 62.100 0.052 0.000 0.960 102 T CB 1.422 70.379 68.868 0.148 0.000 0.939 102 T HN 0.676 nan 8.240 nan 0.000 0.439 103 K N 3.449 123.866 120.400 0.030 0.000 2.248 103 K HA 0.415 4.734 4.320 -0.001 0.000 0.281 103 K C -0.861 175.795 176.600 0.094 0.000 1.054 103 K CA -0.771 55.539 56.287 0.039 0.000 0.903 103 K CB 0.488 33.002 32.500 0.023 0.000 1.077 103 K HN 0.295 nan 8.250 nan 0.000 0.474 104 L N 5.032 126.339 121.223 0.140 0.000 2.264 104 L HA 0.264 4.603 4.340 -0.001 0.000 0.287 104 L C -0.298 176.650 176.870 0.129 0.000 1.039 104 L CA 0.074 55.002 54.840 0.148 0.000 0.829 104 L CB 0.945 43.137 42.059 0.220 0.000 1.211 104 L HN 0.688 nan 8.230 nan 0.000 0.427 105 E N 3.570 123.847 120.200 0.127 0.000 2.319 105 E HA 0.402 4.751 4.350 -0.001 0.000 0.268 105 E C -1.357 175.320 176.600 0.129 0.000 1.050 105 E CA -0.721 55.774 56.400 0.158 0.000 0.878 105 E CB 1.496 31.331 29.700 0.224 0.000 1.066 105 E HN 0.459 nan 8.360 nan 0.000 0.406 106 V N 3.918 123.896 119.914 0.107 0.000 2.370 106 V HA 0.211 4.330 4.120 -0.001 0.000 0.283 106 V C 0.163 176.267 176.094 0.018 0.000 1.023 106 V CA -0.631 61.694 62.300 0.042 0.000 0.857 106 V CB 1.234 33.050 31.823 -0.010 0.000 0.985 106 V HN 0.662 nan 8.190 nan 0.000 0.443 107 K N 5.243 125.649 120.400 0.010 0.000 2.168 107 K HA 0.689 5.009 4.320 -0.001 0.000 0.258 107 K C -0.006 176.440 176.600 -0.257 0.000 1.010 107 K CA -0.344 55.917 56.287 -0.043 0.000 0.929 107 K CB 0.734 33.274 32.500 0.066 0.000 0.998 107 K HN 0.888 nan 8.250 nan 0.000 0.479 108 R N 0.997 121.199 120.500 -0.498 0.000 2.741 108 R HA 0.551 4.890 4.340 -0.001 0.000 0.276 108 R C -1.500 174.621 176.300 -0.298 0.000 1.028 108 R CA -0.961 54.899 56.100 -0.401 0.000 0.865 108 R CB 0.349 30.369 30.300 -0.466 0.000 1.268 108 R HN 0.555 nan 8.270 nan 0.000 0.475 109 A N 1.045 123.796 122.820 -0.115 0.000 2.507 109 A HA 0.148 4.467 4.320 -0.001 0.000 0.235 109 A C -0.426 177.236 177.584 0.130 0.000 1.070 109 A CA 0.167 52.217 52.037 0.020 0.000 0.768 109 A CB -0.161 18.852 19.000 0.023 0.000 1.011 109 A HN 0.651 nan 8.150 nan 0.000 0.502 110 D N 0.617 121.162 120.400 0.241 0.000 2.424 110 D HA 0.414 5.053 4.640 -0.001 0.000 0.244 110 D C 0.077 176.555 176.300 0.297 0.000 1.134 110 D CA 1.168 55.393 54.000 0.375 0.000 0.881 110 D CB 0.980 41.948 40.800 0.281 0.000 1.191 110 D HN 0.700 nan 8.370 nan 0.000 0.445 111 A N 1.219 124.259 122.820 0.367 0.000 2.359 111 A HA 0.638 4.957 4.320 -0.001 0.000 0.303 111 A C -0.171 177.540 177.584 0.212 0.000 1.066 111 A CA -0.760 51.419 52.037 0.237 0.000 0.730 111 A CB 1.444 20.553 19.000 0.183 0.000 1.211 111 A HN 0.577 nan 8.150 nan 0.000 0.439 112 A N 3.883 126.793 122.820 0.150 0.000 2.407 112 A HA 0.671 4.990 4.320 -0.001 0.000 0.248 112 A C -2.232 175.383 177.584 0.052 0.000 1.082 112 A CA -1.118 50.971 52.037 0.086 0.000 0.785 112 A CB -0.287 18.767 19.000 0.090 0.000 1.020 112 A HN 0.611 nan 8.150 nan 0.000 0.489 113 P HA 0.245 nan 4.420 nan 0.000 0.282 113 P C -0.560 176.771 177.300 0.053 0.000 1.249 113 P CA -0.098 63.043 63.100 0.067 0.000 0.806 113 P CB 1.019 32.648 31.700 -0.118 0.000 0.984 114 T N 2.076 116.687 114.554 0.095 0.000 2.743 114 T HA 0.295 4.644 4.350 -0.001 0.000 0.293 114 T C 0.136 174.882 174.700 0.077 0.000 0.945 114 T CA -0.200 61.943 62.100 0.071 0.000 1.030 114 T CB 0.276 69.190 68.868 0.077 0.000 0.912 114 T HN 0.099 nan 8.240 nan 0.000 0.483 115 V N 3.503 123.440 119.914 0.038 0.000 2.483 115 V HA 0.622 4.742 4.120 -0.001 0.000 0.295 115 V C 0.079 176.183 176.094 0.018 0.000 1.035 115 V CA -0.662 61.653 62.300 0.024 0.000 0.896 115 V CB 1.862 33.660 31.823 -0.041 0.000 0.986 115 V HN 0.903 nan 8.190 nan 0.000 0.447 116 S N 4.408 120.135 115.700 0.045 0.000 2.571 116 S HA 0.685 5.154 4.470 -0.001 0.000 0.284 116 S C -0.747 173.719 174.600 -0.224 0.000 1.128 116 S CA -0.387 57.760 58.200 -0.090 0.000 0.970 116 S CB 1.838 65.091 63.200 0.089 0.000 1.039 116 S HN 0.687 nan 8.310 nan 0.000 0.485 117 I N 2.802 123.106 120.570 -0.444 0.000 2.530 117 I HA 0.684 4.853 4.170 -0.001 0.000 0.297 117 I C -1.916 173.848 176.117 -0.589 0.000 1.011 117 I CA -1.085 60.070 61.300 -0.241 0.000 1.107 117 I CB 1.059 39.105 38.000 0.077 0.000 1.285 117 I HN 0.574 nan 8.210 nan 0.000 0.436 118 F N 6.448 126.425 119.950 0.044 0.000 2.562 118 F HA 0.523 5.050 4.527 -0.001 0.000 0.319 118 F C -2.373 173.261 175.800 -0.276 0.000 1.154 118 F CA -2.110 55.811 58.000 -0.132 0.000 0.931 118 F CB 1.287 40.205 39.000 -0.136 0.000 1.198 118 F HN 0.232 nan 8.300 nan 0.000 0.444 119 P HA 0.205 nan 4.420 nan 0.000 0.272 119 P C -2.521 174.557 177.300 -0.370 0.000 1.240 119 P CA -1.006 61.622 63.100 -0.786 0.000 0.791 119 P CB 0.152 31.205 31.700 -1.079 0.000 0.978 120 P HA 0.042 nan 4.420 nan 0.000 0.269 120 P C -0.166 176.996 177.300 -0.231 0.000 1.215 120 P CA 0.137 63.021 63.100 -0.360 0.000 0.780 120 P CB 0.229 31.588 31.700 -0.568 0.000 0.898 121 S N 0.242 115.843 115.700 -0.164 0.000 2.669 121 S HA 0.226 4.695 4.470 -0.001 0.000 0.270 121 S C 1.227 175.775 174.600 -0.087 0.000 1.225 121 S CA -0.307 57.828 58.200 -0.108 0.000 0.991 121 S CB 0.606 63.754 63.200 -0.087 0.000 0.987 121 S HN 0.309 nan 8.310 nan 0.000 0.552 122 S N 1.187 116.853 115.700 -0.057 0.000 2.343 122 S HA -0.120 4.350 4.470 -0.001 0.000 0.219 122 S C 1.808 176.386 174.600 -0.038 0.000 1.033 122 S CA 1.676 59.853 58.200 -0.037 0.000 1.014 122 S CB -0.819 62.367 63.200 -0.024 0.000 0.915 122 S HN 0.836 nan 8.310 nan 0.000 0.435 123 E N 1.413 121.590 120.200 -0.038 0.000 2.108 123 E HA -0.267 4.082 4.350 -0.001 0.000 0.203 123 E C 2.148 178.723 176.600 -0.042 0.000 1.022 123 E CA 1.708 58.087 56.400 -0.035 0.000 0.823 123 E CB -0.332 29.346 29.700 -0.036 0.000 0.744 123 E HN 0.609 nan 8.360 nan 0.000 0.456 124 Q N 0.377 120.141 119.800 -0.059 0.000 1.993 124 Q HA -0.132 4.208 4.340 -0.001 0.000 0.202 124 Q C 2.130 178.093 176.000 -0.062 0.000 0.984 124 Q CA 1.322 57.084 55.803 -0.069 0.000 0.837 124 Q CB -0.227 28.451 28.738 -0.099 0.000 0.902 124 Q HN 0.310 nan 8.270 nan 0.000 0.423 125 L N 0.453 121.635 121.223 -0.069 0.000 2.450 125 L HA -0.176 4.163 4.340 -0.001 0.000 0.225 125 L C 1.773 178.635 176.870 -0.014 0.000 1.145 125 L CA 1.050 55.866 54.840 -0.040 0.000 0.801 125 L CB -0.271 41.776 42.059 -0.019 0.000 0.924 125 L HN 0.298 nan 8.230 nan 0.000 0.447 126 T N -2.035 112.507 114.554 -0.019 0.000 3.129 126 T HA 0.034 4.383 4.350 -0.001 0.000 0.251 126 T C 1.412 176.105 174.700 -0.012 0.000 1.117 126 T CA 0.473 62.567 62.100 -0.011 0.000 1.034 126 T CB 0.146 69.007 68.868 -0.012 0.000 0.968 126 T HN 0.193 nan 8.240 nan 0.000 0.526 127 S N -0.146 115.544 115.700 -0.017 0.000 2.730 127 S HA 0.433 4.902 4.470 -0.001 0.000 0.244 127 S C 1.594 176.186 174.600 -0.013 0.000 1.022 127 S CA 0.083 58.273 58.200 -0.016 0.000 1.014 127 S CB 0.793 63.980 63.200 -0.022 0.000 0.963 127 S HN 0.565 nan 8.310 nan 0.000 0.540 128 G N 1.438 110.233 108.800 -0.008 0.000 2.179 128 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.260 128 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.260 128 G C 0.367 175.261 174.900 -0.010 0.000 0.977 128 G CA -0.136 44.964 45.100 0.000 0.000 0.641 128 G HN 0.834 nan 8.290 nan 0.000 0.533 129 G N -0.688 108.093 108.800 -0.032 0.000 2.476 129 G HA2 0.772 4.731 3.960 -0.001 0.000 0.286 129 G HA3 0.772 4.731 3.960 -0.001 0.000 0.286 129 G C -0.076 174.762 174.900 -0.103 0.000 1.177 129 G CA 0.129 45.195 45.100 -0.057 0.000 0.870 129 G HN 1.729 nan 8.290 nan 0.000 0.528 130 A N 0.748 123.482 122.820 -0.144 0.000 2.741 130 A HA 0.606 4.926 4.320 -0.001 0.000 0.298 130 A C -0.288 177.132 177.584 -0.273 0.000 1.153 130 A CA -0.429 51.434 52.037 -0.290 0.000 0.816 130 A CB 0.693 19.478 19.000 -0.358 0.000 1.396 130 A HN 0.666 nan 8.150 nan 0.000 0.407 131 S N 0.851 116.402 115.700 -0.249 0.000 2.442 131 S HA 0.569 5.038 4.470 -0.001 0.000 0.297 131 S C 0.032 174.497 174.600 -0.226 0.000 1.131 131 S CA -0.427 57.646 58.200 -0.212 0.000 1.092 131 S CB 1.369 64.477 63.200 -0.153 0.000 0.998 131 S HN 0.635 nan 8.310 nan 0.000 0.478 132 V N 4.501 124.277 119.914 -0.231 0.000 2.394 132 V HA 0.461 4.581 4.120 -0.001 0.000 0.282 132 V C -0.051 176.024 176.094 -0.032 0.000 1.031 132 V CA -0.567 61.667 62.300 -0.111 0.000 0.881 132 V CB 1.350 33.115 31.823 -0.096 0.000 0.982 132 V HN 0.632 nan 8.190 nan 0.000 0.451 133 V N 3.759 123.749 119.914 0.127 0.000 2.667 133 V HA 0.556 4.676 4.120 -0.001 0.000 0.308 133 V C -0.311 175.927 176.094 0.240 0.000 1.048 133 V CA -0.486 61.872 62.300 0.098 0.000 0.928 133 V CB 1.987 33.696 31.823 -0.189 0.000 1.004 133 V HN 1.003 nan 8.190 nan 0.000 0.444 134 c N 5.102 123.766 118.600 0.107 0.000 2.551 134 c HA 0.727 5.297 4.570 -0.001 0.000 0.332 134 c C -1.265 172.799 174.090 -0.044 0.000 1.139 134 c CA -0.636 55.710 56.329 0.029 0.000 1.328 134 c CB 0.316 42.779 42.510 -0.078 0.000 1.903 134 c HN 0.661 nan 8.230 nan 0.000 0.459 135 F N 5.729 125.799 119.950 0.201 0.000 2.436 135 F HA 0.688 5.214 4.527 -0.001 0.000 0.340 135 F C -0.119 175.724 175.800 0.073 0.000 1.113 135 F CA -1.055 57.030 58.000 0.141 0.000 1.022 135 F CB 1.522 40.651 39.000 0.214 0.000 1.128 135 F HN 0.270 nan 8.300 nan 0.000 0.466 136 L N 5.053 126.440 121.223 0.272 0.000 2.337 136 L HA 0.381 4.721 4.340 -0.001 0.000 0.269 136 L C -0.319 176.756 176.870 0.342 0.000 1.018 136 L CA -0.324 54.627 54.840 0.186 0.000 0.876 136 L CB 0.282 42.342 42.059 0.003 0.000 1.236 136 L HN 0.429 nan 8.230 nan 0.000 0.436 137 N N 3.055 121.907 118.700 0.254 0.000 2.487 137 N HA 0.312 5.051 4.740 -0.001 0.000 0.292 137 N C -0.251 175.358 175.510 0.165 0.000 1.108 137 N CA -0.514 52.640 53.050 0.173 0.000 0.956 137 N CB 1.272 39.799 38.487 0.067 0.000 1.176 137 N HN 0.418 nan 8.380 nan 0.000 0.484 138 N N 0.691 119.398 118.700 0.012 0.000 2.667 138 N HA -0.210 4.529 4.740 -0.001 0.000 0.263 138 N C -0.899 174.632 175.510 0.036 0.000 1.038 138 N CA 0.840 53.865 53.050 -0.042 0.000 0.749 138 N CB -1.464 37.018 38.487 -0.007 0.000 0.892 138 N HN 0.452 nan 8.380 nan 0.000 0.546 139 F N -1.318 118.672 119.950 0.066 0.000 2.618 139 F HA 0.852 5.378 4.527 -0.001 0.000 0.332 139 F C -0.419 175.528 175.800 0.245 0.000 1.061 139 F CA -1.396 56.609 58.000 0.008 0.000 0.974 139 F CB 1.304 40.139 39.000 -0.275 0.000 1.310 139 F HN 0.031 nan 8.300 nan 0.000 0.491 140 Y N 1.316 121.853 120.300 0.396 0.000 2.465 140 Y HA 0.417 4.966 4.550 -0.001 0.000 0.323 140 Y C -3.052 173.229 175.900 0.636 0.000 1.191 140 Y CA -2.260 56.143 58.100 0.505 0.000 1.082 140 Y CB 2.152 40.776 38.460 0.272 0.000 1.334 140 Y HN 0.538 nan 8.280 nan 0.000 0.449 141 P HA 0.062 nan 4.420 nan 0.000 0.272 141 P C -0.037 177.300 177.300 0.061 0.000 1.240 141 P CA -0.018 62.709 63.100 -0.622 0.000 0.791 141 P CB 1.450 32.886 31.700 -0.441 0.000 0.978 142 K N 0.887 121.115 120.400 -0.286 0.000 2.063 142 K HA -0.155 4.165 4.320 -0.001 0.000 0.208 142 K C 0.116 176.779 176.600 0.105 0.000 1.048 142 K CA 1.352 57.411 56.287 -0.380 0.000 0.928 142 K CB -0.551 31.152 32.500 -1.329 0.000 0.713 142 K HN 0.518 nan 8.250 nan 0.000 0.442 143 D N 1.406 121.781 120.400 -0.042 0.000 2.412 143 D HA 0.090 4.730 4.640 -0.001 0.000 0.257 143 D C 0.152 176.515 176.300 0.106 0.000 1.217 143 D CA 0.404 54.407 54.000 0.006 0.000 0.897 143 D CB 0.619 41.373 40.800 -0.078 0.000 1.132 143 D HN 0.322 nan 8.370 nan 0.000 0.493 144 I N 0.725 121.387 120.570 0.153 0.000 3.263 144 I HA 0.399 4.569 4.170 -0.001 0.000 0.314 144 I C -1.782 174.380 176.117 0.075 0.000 1.269 144 I CA -0.928 60.414 61.300 0.071 0.000 0.942 144 I CB 2.421 40.327 38.000 -0.158 0.000 1.305 144 I HN 0.203 nan 8.210 nan 0.000 0.474 145 N N 2.417 121.114 118.700 -0.006 0.000 2.425 145 N HA 0.412 5.152 4.740 -0.001 0.000 0.289 145 N C -1.385 174.084 175.510 -0.069 0.000 1.074 145 N CA -0.236 52.817 53.050 0.005 0.000 0.905 145 N CB 2.743 41.240 38.487 0.016 0.000 1.586 145 N HN 0.425 nan 8.380 nan 0.000 0.490 146 V N 0.120 119.982 119.914 -0.086 0.000 2.617 146 V HA 0.668 4.787 4.120 -0.001 0.000 0.298 146 V C 0.051 176.049 176.094 -0.160 0.000 1.048 146 V CA -0.466 61.724 62.300 -0.182 0.000 0.964 146 V CB 1.691 33.368 31.823 -0.244 0.000 1.004 146 V HN 0.570 nan 8.190 nan 0.000 0.466 147 K N 3.380 123.630 120.400 -0.251 0.000 2.541 147 K HA 0.446 4.765 4.320 -0.001 0.000 0.250 147 K C -1.761 174.689 176.600 -0.250 0.000 0.950 147 K CA -0.556 55.637 56.287 -0.156 0.000 0.805 147 K CB 1.604 34.049 32.500 -0.092 0.000 1.166 147 K HN 0.849 nan 8.250 nan 0.000 0.430 148 W N 3.083 124.365 121.300 -0.030 0.000 2.381 148 W HA 0.423 5.082 4.660 -0.001 0.000 0.329 148 W C -0.076 176.403 176.519 -0.067 0.000 1.157 148 W CA -0.432 56.892 57.345 -0.036 0.000 1.240 148 W CB 1.306 30.755 29.460 -0.018 0.000 1.199 148 W HN 0.201 nan 8.180 nan 0.000 0.579 149 K N 3.466 123.980 120.400 0.190 0.000 2.553 149 K HA 0.449 4.768 4.320 -0.001 0.000 0.250 149 K C -1.361 175.184 176.600 -0.091 0.000 0.953 149 K CA -0.725 55.572 56.287 0.017 0.000 0.800 149 K CB 1.935 34.413 32.500 -0.037 0.000 1.243 149 K HN 0.357 nan 8.250 nan 0.000 0.435 150 I N 2.833 123.274 120.570 -0.216 0.000 2.389 150 I HA 0.137 4.306 4.170 -0.001 0.000 0.288 150 I C -0.475 175.429 176.117 -0.354 0.000 0.999 150 I CA -0.426 60.591 61.300 -0.471 0.000 1.129 150 I CB 1.582 39.207 38.000 -0.626 0.000 1.288 150 I HN 0.656 nan 8.210 nan 0.000 0.444 151 D N 5.501 125.710 120.400 -0.319 0.000 2.689 151 D HA -0.185 4.454 4.640 -0.001 0.000 0.237 151 D C 1.110 177.339 176.300 -0.120 0.000 1.148 151 D CA 1.595 55.494 54.000 -0.168 0.000 0.656 151 D CB -0.972 39.779 40.800 -0.083 0.000 1.050 151 D HN 1.136 nan 8.370 nan 0.000 0.426 152 G N -0.479 108.249 108.800 -0.119 0.000 2.166 152 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.260 152 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.260 152 G C 0.218 175.075 174.900 -0.072 0.000 0.986 152 G CA 0.854 45.905 45.100 -0.082 0.000 0.683 152 G HN 1.316 nan 8.290 nan 0.000 0.527 153 S N -0.765 114.881 115.700 -0.089 0.000 2.659 153 S HA 0.583 5.052 4.470 -0.001 0.000 0.312 153 S C -0.231 174.333 174.600 -0.061 0.000 1.114 153 S CA -0.086 58.072 58.200 -0.069 0.000 1.063 153 S CB 2.153 65.309 63.200 -0.073 0.000 0.996 153 S HN 0.640 nan 8.310 nan 0.000 0.478 154 E N 1.782 121.965 120.200 -0.030 0.000 2.757 154 E HA -0.119 4.230 4.350 -0.001 0.000 0.238 154 E C 0.389 176.993 176.600 0.006 0.000 1.057 154 E CA -0.068 56.334 56.400 0.003 0.000 0.952 154 E CB 0.304 30.008 29.700 0.008 0.000 0.934 154 E HN 0.533 nan 8.360 nan 0.000 0.518 155 R N 3.947 124.463 120.500 0.028 0.000 4.464 155 R HA -0.033 4.306 4.340 -0.001 0.000 0.229 155 R C 1.060 177.383 176.300 0.040 0.000 1.916 155 R CA 0.198 56.298 56.100 -0.001 0.000 1.601 155 R CB -0.786 29.493 30.300 -0.036 0.000 1.315 155 R HN 0.701 nan 8.270 nan 0.000 0.725 156 Q N 0.612 120.441 119.800 0.049 0.000 2.078 156 Q HA -0.311 4.028 4.340 -0.001 0.000 0.222 156 Q C -0.475 175.559 176.000 0.055 0.000 1.073 156 Q CA 2.448 58.288 55.803 0.060 0.000 0.926 156 Q CB -0.329 28.431 28.738 0.037 0.000 1.054 156 Q HN 0.709 nan 8.270 nan 0.000 0.450 157 N N -1.228 117.487 118.700 0.025 0.000 2.515 157 N HA 0.405 5.144 4.740 -0.001 0.000 0.279 157 N C 0.096 175.601 175.510 -0.008 0.000 1.164 157 N CA 0.270 53.331 53.050 0.018 0.000 0.982 157 N CB 0.962 39.457 38.487 0.013 0.000 1.170 157 N HN 0.589 nan 8.380 nan 0.000 0.474 158 G N -0.260 108.536 108.800 -0.007 0.000 2.135 158 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.183 158 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.183 158 G C -0.546 174.317 174.900 -0.060 0.000 1.004 158 G CA -0.560 44.520 45.100 -0.034 0.000 0.677 158 G HN 0.403 nan 8.290 nan 0.000 0.512 159 V N 1.237 121.141 119.914 -0.016 0.000 2.459 159 V HA 0.695 4.814 4.120 -0.001 0.000 0.295 159 V C 0.491 176.617 176.094 0.053 0.000 1.029 159 V CA -0.780 61.522 62.300 0.003 0.000 0.874 159 V CB 1.926 33.817 31.823 0.113 0.000 0.985 159 V HN 0.282 nan 8.190 nan 0.000 0.438 160 L N 5.250 126.502 121.223 0.049 0.000 2.298 160 L HA 0.576 4.915 4.340 -0.001 0.000 0.284 160 L C -0.432 176.488 176.870 0.083 0.000 1.013 160 L CA -0.425 54.455 54.840 0.067 0.000 0.824 160 L CB 1.502 43.585 42.059 0.041 0.000 1.221 160 L HN 0.637 nan 8.230 nan 0.000 0.418 161 N N 1.728 120.485 118.700 0.095 0.000 2.430 161 N HA 0.534 5.273 4.740 -0.001 0.000 0.298 161 N C -0.942 174.599 175.510 0.051 0.000 1.130 161 N CA -0.440 52.618 53.050 0.012 0.000 0.894 161 N CB 2.337 40.793 38.487 -0.051 0.000 1.209 161 N HN 0.389 nan 8.380 nan 0.000 0.503 162 S N 0.222 115.872 115.700 -0.083 0.000 2.566 162 S HA 0.474 4.943 4.470 -0.001 0.000 0.273 162 S C -1.813 172.795 174.600 0.012 0.000 1.157 162 S CA -0.750 57.515 58.200 0.109 0.000 0.938 162 S CB 0.716 63.988 63.200 0.121 0.000 1.087 162 S HN 0.422 nan 8.310 nan 0.000 0.474 163 W N 3.115 124.487 121.300 0.121 0.000 2.570 163 W HA 0.418 5.077 4.660 -0.001 0.000 0.337 163 W C 0.484 177.070 176.519 0.112 0.000 1.067 163 W CA -0.667 56.759 57.345 0.135 0.000 1.229 163 W CB 1.960 31.490 29.460 0.117 0.000 1.355 163 W HN 0.773 nan 8.180 nan 0.000 0.555 164 T N -1.134 113.615 114.554 0.325 0.000 2.912 164 T HA 0.251 4.601 4.350 -0.001 0.000 0.280 164 T C -0.015 174.835 174.700 0.250 0.000 0.989 164 T CA -0.764 61.457 62.100 0.202 0.000 0.995 164 T CB 1.756 70.683 68.868 0.098 0.000 1.077 164 T HN 0.156 nan 8.240 nan 0.000 0.531 165 D N 0.366 120.859 120.400 0.156 0.000 2.398 165 D HA 0.112 4.751 4.640 -0.001 0.000 0.247 165 D C 0.335 176.680 176.300 0.075 0.000 1.227 165 D CA -0.299 53.792 54.000 0.153 0.000 0.980 165 D CB 0.455 41.303 40.800 0.079 0.000 1.106 165 D HN 0.667 nan 8.370 nan 0.000 0.493 166 Q N 0.754 120.548 119.800 -0.010 0.000 2.274 166 Q HA -0.033 4.306 4.340 -0.001 0.000 0.280 166 Q C -0.697 175.176 176.000 -0.212 0.000 1.047 166 Q CA 0.016 55.608 55.803 -0.351 0.000 0.907 166 Q CB 0.420 28.966 28.738 -0.320 0.000 1.171 166 Q HN 0.254 nan 8.270 nan 0.000 0.381 167 D N 1.239 121.490 120.400 -0.248 0.000 2.455 167 D HA -0.051 4.588 4.640 -0.001 0.000 0.241 167 D C 0.643 176.872 176.300 -0.119 0.000 1.138 167 D CA 0.543 54.455 54.000 -0.148 0.000 0.877 167 D CB 0.856 41.569 40.800 -0.145 0.000 1.187 167 D HN 0.610 nan 8.370 nan 0.000 0.451 168 S N 2.865 118.519 115.700 -0.076 0.000 2.461 168 S HA -0.079 4.390 4.470 -0.001 0.000 0.228 168 S C 1.383 175.954 174.600 -0.048 0.000 1.005 168 S CA 0.463 58.631 58.200 -0.053 0.000 0.942 168 S CB 0.078 63.259 63.200 -0.031 0.000 0.776 168 S HN 0.449 nan 8.310 nan 0.000 0.514 169 K N 1.625 121.993 120.400 -0.055 0.000 2.063 169 K HA 0.004 4.323 4.320 -0.001 0.000 0.204 169 K C 1.421 177.987 176.600 -0.057 0.000 1.039 169 K CA 1.353 57.612 56.287 -0.046 0.000 0.957 169 K CB -0.154 32.321 32.500 -0.040 0.000 0.764 169 K HN 0.483 nan 8.250 nan 0.000 0.447 170 D N -0.636 119.719 120.400 -0.074 0.000 2.398 170 D HA 0.018 4.657 4.640 -0.001 0.000 0.210 170 D C 0.239 176.468 176.300 -0.118 0.000 1.094 170 D CA 0.133 54.085 54.000 -0.081 0.000 0.839 170 D CB 0.707 41.467 40.800 -0.067 0.000 0.963 170 D HN -0.022 nan 8.370 nan 0.000 0.506 171 S N -0.609 115.004 115.700 -0.144 0.000 3.476 171 S HA -0.203 4.266 4.470 -0.001 0.000 0.309 171 S C 0.492 174.930 174.600 -0.271 0.000 1.222 171 S CA 1.146 59.226 58.200 -0.200 0.000 0.922 171 S CB -2.179 60.910 63.200 -0.186 0.000 1.023 171 S HN 0.817 nan 8.310 nan 0.000 0.591 172 T N -1.341 113.058 114.554 -0.259 0.000 2.892 172 T HA 0.760 5.109 4.350 -0.001 0.000 0.280 172 T C -0.236 174.133 174.700 -0.551 0.000 1.004 172 T CA -0.571 61.366 62.100 -0.271 0.000 0.950 172 T CB 0.880 69.665 68.868 -0.138 0.000 1.309 172 T HN 0.257 nan 8.240 nan 0.000 0.592 173 Y N -1.038 119.013 120.300 -0.415 0.000 2.570 173 Y HA 0.681 5.230 4.550 -0.001 0.000 0.345 173 Y C 0.246 175.614 175.900 -0.886 0.000 1.014 173 Y CA -0.876 56.879 58.100 -0.575 0.000 1.063 173 Y CB 2.697 40.795 38.460 -0.603 0.000 1.272 173 Y HN 0.771 nan 8.280 nan 0.000 0.477 174 S N 2.548 118.129 115.700 -0.198 0.000 2.569 174 S HA 0.812 5.281 4.470 -0.001 0.000 0.280 174 S C -1.119 173.566 174.600 0.142 0.000 1.111 174 S CA -0.932 57.267 58.200 -0.001 0.000 0.887 174 S CB 1.878 65.066 63.200 -0.020 0.000 1.095 174 S HN 0.652 nan 8.310 nan 0.000 0.476 175 M N 0.438 120.146 119.600 0.180 0.000 2.569 175 M HA 0.808 5.287 4.480 -0.001 0.000 0.279 175 M C -1.386 174.936 176.300 0.035 0.000 1.253 175 M CA -0.467 54.765 55.300 -0.113 0.000 0.867 175 M CB 2.149 34.405 32.600 -0.574 0.000 1.727 175 M HN 0.497 nan 8.290 nan 0.000 0.467 176 S N 1.001 116.693 115.700 -0.014 0.000 2.521 176 S HA 0.741 5.210 4.470 -0.001 0.000 0.295 176 S C -1.549 173.068 174.600 0.028 0.000 1.098 176 S CA -0.464 57.838 58.200 0.170 0.000 0.999 176 S CB 1.990 65.392 63.200 0.337 0.000 1.034 176 S HN 0.832 nan 8.310 nan 0.000 0.483 177 S N 2.669 118.421 115.700 0.087 0.000 2.519 177 S HA 0.716 5.185 4.470 -0.001 0.000 0.309 177 S C -1.205 173.587 174.600 0.319 0.000 1.100 177 S CA -0.342 57.980 58.200 0.203 0.000 1.059 177 S CB 1.229 64.576 63.200 0.244 0.000 1.008 177 S HN 0.745 nan 8.310 nan 0.000 0.478 178 T N 5.074 119.738 114.554 0.183 0.000 2.847 178 T HA 0.402 4.751 4.350 -0.001 0.000 0.291 178 T C -1.150 173.449 174.700 -0.170 0.000 0.998 178 T CA -0.392 61.717 62.100 0.015 0.000 0.967 178 T CB 0.994 69.849 68.868 -0.022 0.000 0.954 178 T HN 0.517 nan 8.240 nan 0.000 0.441 179 L N 4.253 125.178 121.223 -0.497 0.000 2.265 179 L HA 0.595 4.935 4.340 -0.001 0.000 0.289 179 L C -0.187 176.471 176.870 -0.354 0.000 1.033 179 L CA 0.208 54.694 54.840 -0.590 0.000 0.814 179 L CB 0.853 42.204 42.059 -1.179 0.000 1.203 179 L HN 0.522 nan 8.230 nan 0.000 0.423 180 T N 6.655 121.083 114.554 -0.212 0.000 2.795 180 T HA 0.671 5.021 4.350 -0.001 0.000 0.282 180 T C -0.106 174.535 174.700 -0.097 0.000 0.980 180 T CA -0.275 61.739 62.100 -0.143 0.000 1.012 180 T CB 0.743 69.552 68.868 -0.099 0.000 0.936 180 T HN 0.498 nan 8.240 nan 0.000 0.457 181 L N 1.694 122.874 121.223 -0.071 0.000 2.250 181 L HA 0.721 5.060 4.340 -0.001 0.000 0.252 181 L C 0.579 177.454 176.870 0.007 0.000 1.054 181 L CA -1.407 53.432 54.840 -0.002 0.000 0.856 181 L CB 1.813 43.917 42.059 0.075 0.000 1.443 181 L HN 0.592 nan 8.230 nan 0.000 0.427 182 T N -3.489 111.094 114.554 0.049 0.000 2.907 182 T HA 0.234 4.583 4.350 -0.001 0.000 0.284 182 T C 0.718 175.471 174.700 0.087 0.000 1.004 182 T CA -0.719 61.408 62.100 0.044 0.000 1.063 182 T CB 1.910 70.804 68.868 0.043 0.000 0.992 182 T HN 0.701 nan 8.240 nan 0.000 0.483 183 K N 1.122 121.562 120.400 0.066 0.000 2.077 183 K HA -0.262 4.057 4.320 -0.001 0.000 0.213 183 K C 1.327 178.019 176.600 0.152 0.000 1.051 183 K CA 2.385 58.739 56.287 0.111 0.000 0.929 183 K CB -0.309 32.230 32.500 0.066 0.000 0.715 183 K HN 0.692 nan 8.250 nan 0.000 0.451 184 D N 0.378 120.835 120.400 0.095 0.000 2.097 184 D HA -0.161 4.478 4.640 -0.001 0.000 0.195 184 D C 1.941 178.294 176.300 0.089 0.000 0.989 184 D CA 0.908 54.953 54.000 0.074 0.000 0.827 184 D CB -0.165 40.661 40.800 0.043 0.000 0.966 184 D HN 0.291 nan 8.370 nan 0.000 0.456 185 E N -0.059 120.215 120.200 0.123 0.000 2.150 185 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 185 E C 1.973 178.741 176.600 0.279 0.000 0.985 185 E CA 0.327 56.827 56.400 0.167 0.000 0.814 185 E CB -0.155 29.654 29.700 0.181 0.000 0.752 185 E HN 0.381 nan 8.360 nan 0.000 0.466 186 Y N 1.872 122.268 120.300 0.160 0.000 2.145 186 Y HA -0.122 4.428 4.550 -0.001 0.000 0.286 186 Y C 1.572 177.602 175.900 0.217 0.000 1.145 186 Y CA 1.769 60.001 58.100 0.221 0.000 1.148 186 Y CB -0.031 38.482 38.460 0.088 0.000 0.981 186 Y HN 0.002 nan 8.280 nan 0.000 0.507 187 E N -0.257 119.934 120.200 -0.014 0.000 2.512 187 E HA -0.077 4.273 4.350 -0.001 0.000 0.195 187 E C 1.659 178.190 176.600 -0.116 0.000 1.083 187 E CA 0.072 56.394 56.400 -0.130 0.000 0.873 187 E CB 0.024 29.713 29.700 -0.018 0.000 0.897 187 E HN 0.333 nan 8.360 nan 0.000 0.514 188 R N 0.046 120.468 120.500 -0.131 0.000 2.312 188 R HA 0.073 4.413 4.340 -0.001 0.000 0.205 188 R C 0.304 176.284 176.300 -0.534 0.000 0.904 188 R CA 0.344 56.262 56.100 -0.303 0.000 1.052 188 R CB 0.401 30.494 30.300 -0.345 0.000 1.014 188 R HN 0.089 nan 8.270 nan 0.000 0.503 189 H N -2.295 116.750 119.070 -0.043 0.000 2.864 189 H HA 0.319 4.875 4.556 -0.001 0.000 0.354 189 H C -0.205 175.088 175.328 -0.058 0.000 1.208 189 H CA -0.764 55.234 56.048 -0.084 0.000 1.191 189 H CB 2.041 31.707 29.762 -0.159 0.000 1.889 189 H HN -0.103 nan 8.280 nan 0.000 0.574 190 N N -0.997 117.715 118.700 0.021 0.000 2.559 190 N HA 0.026 4.766 4.740 -0.001 0.000 0.247 190 N C -0.424 175.092 175.510 0.010 0.000 1.063 190 N CA 0.155 53.234 53.050 0.047 0.000 0.876 190 N CB 0.783 39.279 38.487 0.014 0.000 1.608 190 N HN 0.192 nan 8.380 nan 0.000 0.467 191 S N 0.549 116.147 115.700 -0.169 0.000 2.465 191 S HA 0.343 4.812 4.470 -0.001 0.000 0.279 191 S C -1.378 172.936 174.600 -0.478 0.000 1.201 191 S CA -0.157 57.917 58.200 -0.210 0.000 1.053 191 S CB 0.083 63.190 63.200 -0.156 0.000 0.953 191 S HN 0.170 nan 8.310 nan 0.000 0.488 192 Y N 1.634 121.713 120.300 -0.368 0.000 2.338 192 Y HA 0.385 4.934 4.550 -0.001 0.000 0.328 192 Y C 0.579 176.302 175.900 -0.295 0.000 0.965 192 Y CA -0.616 57.258 58.100 -0.377 0.000 1.208 192 Y CB 1.650 39.631 38.460 -0.799 0.000 1.132 192 Y HN 0.412 nan 8.280 nan 0.000 0.469 193 T N 2.640 117.184 114.554 -0.016 0.000 2.863 193 T HA 0.323 4.672 4.350 -0.001 0.000 0.285 193 T C -1.243 173.389 174.700 -0.114 0.000 1.009 193 T CA -0.548 61.519 62.100 -0.056 0.000 0.989 193 T CB 1.255 70.072 68.868 -0.085 0.000 1.004 193 T HN 0.696 nan 8.240 nan 0.000 0.455 194 c N 4.157 122.598 118.600 -0.265 0.000 2.291 194 c HA 0.558 5.127 4.570 -0.001 0.000 0.322 194 c C 0.093 173.959 174.090 -0.372 0.000 1.205 194 c CA -0.595 55.379 56.329 -0.592 0.000 1.495 194 c CB -1.017 41.098 42.510 -0.657 0.000 2.127 194 c HN 0.987 nan 8.230 nan 0.000 0.452 195 E N 4.266 124.256 120.200 -0.350 0.000 2.113 195 E HA 0.632 4.981 4.350 -0.001 0.000 0.273 195 E C -0.611 175.859 176.600 -0.217 0.000 0.924 195 E CA -0.216 56.051 56.400 -0.221 0.000 0.764 195 E CB 1.358 30.964 29.700 -0.157 0.000 1.104 195 E HN 0.869 nan 8.360 nan 0.000 0.406 196 A N 3.885 126.601 122.820 -0.174 0.000 2.287 196 A HA 0.453 4.772 4.320 -0.001 0.000 0.317 196 A C -0.538 176.985 177.584 -0.102 0.000 1.220 196 A CA -0.598 51.342 52.037 -0.161 0.000 0.835 196 A CB 1.519 20.407 19.000 -0.185 0.000 1.180 196 A HN 0.553 nan 8.150 nan 0.000 0.500 197 T N 3.454 117.960 114.554 -0.081 0.000 2.788 197 T HA 0.403 4.752 4.350 -0.001 0.000 0.296 197 T C -0.198 174.499 174.700 -0.004 0.000 1.009 197 T CA -0.107 61.969 62.100 -0.039 0.000 0.949 197 T CB -0.038 68.806 68.868 -0.041 0.000 0.946 197 T HN 0.766 nan 8.240 nan 0.000 0.453 198 H N 2.168 121.178 119.070 -0.101 0.000 3.117 198 H HA 0.442 4.997 4.556 -0.001 0.000 0.288 198 H C 0.968 176.273 175.328 -0.038 0.000 1.604 198 H CA -0.785 55.207 56.048 -0.093 0.000 1.488 198 H CB 1.699 31.391 29.762 -0.118 0.000 1.813 198 H HN 0.486 nan 8.280 nan 0.000 0.817 199 K N -0.122 119.826 120.400 -0.754 0.000 2.361 199 K HA -0.031 4.288 4.320 -0.001 0.000 0.196 199 K C 1.239 177.792 176.600 -0.078 0.000 1.039 199 K CA 1.136 57.197 56.287 -0.378 0.000 1.001 199 K CB 0.047 32.276 32.500 -0.450 0.000 0.795 199 K HN 0.591 nan 8.250 nan 0.000 0.495 200 T N -1.853 112.793 114.554 0.153 0.000 3.160 200 T HA 0.043 4.392 4.350 -0.001 0.000 0.257 200 T C 0.461 175.226 174.700 0.109 0.000 1.147 200 T CA -0.083 62.136 62.100 0.198 0.000 1.064 200 T CB 0.080 69.133 68.868 0.309 0.000 0.949 200 T HN 0.034 nan 8.240 nan 0.000 0.526 201 S N 0.078 115.819 115.700 0.069 0.000 2.548 201 S HA 0.417 4.886 4.470 -0.001 0.000 0.278 201 S C 1.046 175.655 174.600 0.014 0.000 1.150 201 S CA -0.049 58.174 58.200 0.039 0.000 0.907 201 S CB 1.413 64.636 63.200 0.038 0.000 1.108 201 S HN 0.396 nan 8.310 nan 0.000 0.459 202 T N 1.491 116.049 114.554 0.008 0.000 2.652 202 T HA -0.016 4.333 4.350 -0.001 0.000 0.267 202 T C 1.057 175.753 174.700 -0.007 0.000 1.039 202 T CA 1.515 63.614 62.100 -0.002 0.000 1.153 202 T CB -0.857 68.010 68.868 -0.001 0.000 0.863 202 T HN 0.982 nan 8.240 nan 0.000 0.428 203 S N 3.165 118.862 115.700 -0.005 0.000 2.585 203 S HA 0.554 5.023 4.470 -0.001 0.000 0.277 203 S C -2.611 171.980 174.600 -0.014 0.000 1.241 203 S CA -1.705 56.488 58.200 -0.012 0.000 1.041 203 S CB 1.078 64.271 63.200 -0.011 0.000 0.987 203 S HN 0.391 nan 8.310 nan 0.000 0.512 204 P HA 0.190 nan 4.420 nan 0.000 0.271 204 P C -0.535 176.742 177.300 -0.039 0.000 1.218 204 P CA -0.466 62.612 63.100 -0.036 0.000 0.780 204 P CB 0.526 32.196 31.700 -0.050 0.000 0.901 205 I N 3.027 123.570 120.570 -0.045 0.000 2.363 205 I HA 0.122 4.291 4.170 -0.001 0.000 0.292 205 I C -0.512 175.562 176.117 -0.071 0.000 1.075 205 I CA -0.519 60.754 61.300 -0.046 0.000 1.333 205 I CB 0.443 38.418 38.000 -0.041 0.000 1.415 205 I HN 0.013 nan 8.210 nan 0.000 0.502 206 V N 7.183 127.059 119.914 -0.063 0.000 2.713 206 V HA 0.560 4.680 4.120 -0.001 0.000 0.307 206 V C -0.245 175.808 176.094 -0.069 0.000 1.052 206 V CA -0.604 61.650 62.300 -0.077 0.000 0.967 206 V CB 1.810 33.595 31.823 -0.064 0.000 1.019 206 V HN 0.626 nan 8.190 nan 0.000 0.459 207 K N 1.815 122.166 120.400 -0.083 0.000 2.550 207 K HA 0.706 5.025 4.320 -0.001 0.000 0.252 207 K C -1.309 175.263 176.600 -0.047 0.000 0.943 207 K CA -0.199 56.052 56.287 -0.060 0.000 0.806 207 K CB 2.212 34.667 32.500 -0.075 0.000 1.289 207 K HN 0.999 nan 8.250 nan 0.000 0.435 208 S N 1.776 117.474 115.700 -0.002 0.000 2.560 208 S HA 0.658 5.127 4.470 -0.001 0.000 0.283 208 S C -0.923 173.726 174.600 0.083 0.000 1.141 208 S CA -1.153 57.050 58.200 0.005 0.000 0.902 208 S CB 0.166 63.330 63.200 -0.059 0.000 1.104 208 S HN 0.452 nan 8.310 nan 0.000 0.454 209 F N 0.751 120.753 119.950 0.088 0.000 2.457 209 F HA 0.870 5.396 4.527 -0.001 0.000 0.330 209 F C -0.147 175.736 175.800 0.139 0.000 1.069 209 F CA -1.027 57.023 58.000 0.083 0.000 1.009 209 F CB 0.704 39.743 39.000 0.064 0.000 1.276 209 F HN 0.676 nan 8.300 nan 0.000 0.492 210 N N 0.439 119.348 118.700 0.348 0.000 2.399 210 N HA 0.259 4.999 4.740 -0.001 0.000 0.280 210 N C 0.486 176.218 175.510 0.370 0.000 1.008 210 N CA -0.773 52.414 53.050 0.229 0.000 0.894 210 N CB 1.620 40.187 38.487 0.133 0.000 1.273 210 N HN 0.762 nan 8.380 nan 0.000 0.486 211 R N 3.240 123.955 120.500 0.358 0.000 2.249 211 R HA -0.101 4.238 4.340 -0.001 0.000 0.230 211 R C -0.374 176.020 176.300 0.157 0.000 1.121 211 R CA 1.239 57.515 56.100 0.293 0.000 0.997 211 R CB -0.627 29.747 30.300 0.123 0.000 0.867 211 R HN 0.931 nan 8.270 nan 0.000 0.465 212 N N 0.000 118.777 118.700 0.128 0.000 1.763 212 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 212 N CA 0.000 53.097 53.050 0.078 0.000 0.885 212 N CB 0.000 38.530 38.487 0.072 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667