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 1nyt_1_A DATA FIRST_RESID 1 DATA SEQUENCE METYAVFGNP IAHSKSPFIH QQFAQQLNIE HPYGRVLAPI NDFINTLNAF DATA SEQUENCE FSAGGKGANV TVPFKEEAFA RADELTERAA LAGAVNTLMR LEDGRLLGDN DATA SEQUENCE TDGVGLLSDL ERLSFIRPGL RILLIGAGGA SRGVLLPLLS LDCAVTITNR DATA SEQUENCE TVSRAEELAK LFAHTGSIQA LSMDELEGHE FDLIINATSS GISGDIPAIP DATA SEQUENCE SSLIHPGIYC YDMFYQKGKT PFLAWCEQRG SKRNADGLGM LVAQAAHAFL DATA SEQUENCE LWHGVLPDVE PVIKQLQEEL S 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 2 E N 0.962 121.146 120.200 -0.026 0.000 2.351 2 E HA 0.096 4.447 4.350 0.001 0.000 0.266 2 E C 0.326 176.894 176.600 -0.053 0.000 1.031 2 E CA 0.922 57.314 56.400 -0.014 0.000 0.911 2 E CB 0.792 30.485 29.700 -0.012 0.000 0.986 2 E HN 0.445 nan 8.360 nan 0.000 0.446 3 T N 0.977 115.463 114.554 -0.113 0.000 3.081 3 T HA 0.073 4.424 4.350 0.001 0.000 0.250 3 T C -0.066 174.282 174.700 -0.587 0.000 1.100 3 T CA 0.193 62.075 62.100 -0.362 0.000 1.038 3 T CB -0.243 68.401 68.868 -0.374 0.000 0.962 3 T HN 0.472 nan 8.240 nan 0.000 0.516 4 Y N 0.822 121.018 120.300 -0.174 0.000 2.499 4 Y HA 0.742 5.293 4.550 0.001 0.000 0.347 4 Y C 0.077 175.581 175.900 -0.661 0.000 0.987 4 Y CA -1.359 56.495 58.100 -0.409 0.000 1.044 4 Y CB 2.116 40.191 38.460 -0.641 0.000 1.245 4 Y HN 0.268 nan 8.280 nan 0.000 0.461 5 A N 0.901 123.264 122.820 -0.763 0.000 2.608 5 A HA 0.640 4.960 4.320 0.001 0.000 0.292 5 A C -2.118 175.068 177.584 -0.664 0.000 1.066 5 A CA -0.710 50.751 52.037 -0.961 0.000 0.676 5 A CB 1.296 19.745 19.000 -0.918 0.000 1.277 5 A HN 0.612 nan 8.150 nan 0.000 0.413 6 V N 1.453 121.098 119.914 -0.448 0.000 2.439 6 V HA 0.741 4.862 4.120 0.001 0.000 0.282 6 V C -1.352 174.643 176.094 -0.165 0.000 1.039 6 V CA -0.459 61.842 62.300 0.001 0.000 0.913 6 V CB 0.612 32.595 31.823 0.267 0.000 0.983 6 V HN 0.624 nan 8.190 nan 0.000 0.460 7 F N 5.340 125.330 119.950 0.066 0.000 2.444 7 F HA 0.866 5.394 4.527 0.001 0.000 0.342 7 F C 0.743 176.707 175.800 0.273 0.000 1.121 7 F CA 0.185 58.272 58.000 0.146 0.000 0.997 7 F CB 2.143 41.283 39.000 0.232 0.000 1.130 7 F HN 0.768 nan 8.300 nan 0.000 0.454 8 G N 2.018 111.076 108.800 0.430 0.000 2.495 8 G HA2 0.363 4.324 3.960 0.001 0.000 0.294 8 G HA3 0.363 4.324 3.960 0.001 0.000 0.294 8 G C -2.362 172.723 174.900 0.308 0.000 1.397 8 G CA -0.792 44.523 45.100 0.359 0.000 0.790 8 G HN 0.460 nan 8.290 nan 0.000 0.486 9 N N 0.863 119.605 118.700 0.071 0.000 2.599 9 N HA 0.423 5.164 4.740 0.001 0.000 0.283 9 N C -2.815 172.671 175.510 -0.040 0.000 1.160 9 N CA -0.904 52.177 53.050 0.052 0.000 0.869 9 N CB 2.936 41.494 38.487 0.119 0.000 1.448 9 N HN 0.401 nan 8.380 nan 0.000 0.535 10 P HA 0.356 nan 4.420 nan 0.000 0.277 10 P C 0.190 177.528 177.300 0.064 0.000 1.271 10 P CA -0.360 62.769 63.100 0.048 0.000 0.795 10 P CB 1.733 33.471 31.700 0.063 0.000 1.101 11 I N -1.679 118.919 120.570 0.047 0.000 4.887 11 I HA 0.187 4.358 4.170 0.001 0.000 0.349 11 I C 1.854 177.962 176.117 -0.014 0.000 1.266 11 I CA 0.260 61.585 61.300 0.043 0.000 1.376 11 I CB -0.479 37.544 38.000 0.037 0.000 1.556 11 I HN 0.338 nan 8.210 nan 0.000 0.530 12 A N -0.255 122.501 122.820 -0.106 0.000 2.019 12 A HA -0.155 4.166 4.320 0.001 0.000 0.219 12 A C 1.644 178.990 177.584 -0.397 0.000 1.164 12 A CA 1.644 53.511 52.037 -0.283 0.000 0.644 12 A CB -0.697 18.047 19.000 -0.427 0.000 0.805 12 A HN 0.545 nan 8.150 nan 0.000 0.449 13 H N -0.868 118.218 119.070 0.027 0.000 2.594 13 H HA 0.208 4.764 4.556 0.001 0.000 0.279 13 H C 0.533 175.882 175.328 0.036 0.000 1.042 13 H CA 0.305 56.359 56.048 0.011 0.000 1.177 13 H CB -0.057 29.694 29.762 -0.018 0.000 1.524 13 H HN 0.409 nan 8.280 nan 0.000 0.537 14 S N 1.546 117.325 115.700 0.131 0.000 2.552 14 S HA -0.025 4.445 4.470 0.001 0.000 0.289 14 S C 1.327 176.034 174.600 0.179 0.000 1.304 14 S CA -0.246 58.057 58.200 0.171 0.000 1.063 14 S CB 0.559 63.862 63.200 0.172 0.000 0.848 14 S HN 0.215 nan 8.310 nan 0.000 0.499 15 K N 3.393 123.927 120.400 0.222 0.000 2.404 15 K HA 0.122 4.443 4.320 0.001 0.000 0.194 15 K C 1.917 178.644 176.600 0.213 0.000 1.023 15 K CA 0.182 56.600 56.287 0.218 0.000 1.094 15 K CB -0.168 32.480 32.500 0.246 0.000 0.841 15 K HN 0.541 nan 8.250 nan 0.000 0.523 16 S N 1.792 117.623 115.700 0.218 0.000 2.359 16 S HA -0.078 4.392 4.470 0.001 0.000 0.224 16 S C -0.974 173.685 174.600 0.099 0.000 1.035 16 S CA 1.268 59.596 58.200 0.212 0.000 1.018 16 S CB -0.722 62.692 63.200 0.356 0.000 0.876 16 S HN 0.192 nan 8.310 nan 0.000 0.448 17 P HA -0.080 nan 4.420 nan 0.000 0.216 17 P C 1.274 178.621 177.300 0.079 0.000 1.150 17 P CA 0.774 63.964 63.100 0.149 0.000 0.837 17 P CB -0.052 31.811 31.700 0.271 0.000 0.786 18 F N 0.219 120.158 119.950 -0.018 0.000 2.102 18 F HA -0.166 4.362 4.527 0.001 0.000 0.298 18 F C 2.008 177.699 175.800 -0.183 0.000 1.105 18 F CA 1.434 59.395 58.000 -0.064 0.000 1.239 18 F CB -0.872 38.103 39.000 -0.041 0.000 0.991 18 F HN -0.246 nan 8.300 nan 0.000 0.474 19 I N -0.168 120.229 120.570 -0.288 0.000 2.163 19 I HA -0.367 3.804 4.170 0.001 0.000 0.243 19 I C 2.541 177.989 176.117 -1.114 0.000 1.085 19 I CA 1.602 62.471 61.300 -0.720 0.000 1.347 19 I CB -0.791 36.887 38.000 -0.537 0.000 1.044 19 I HN 0.220 nan 8.210 nan 0.000 0.408 20 H N 0.134 118.813 119.070 -0.652 0.000 2.387 20 H HA -0.205 4.352 4.556 0.001 0.000 0.299 20 H C 2.164 177.416 175.328 -0.127 0.000 1.090 20 H CA 1.666 57.513 56.048 -0.336 0.000 1.332 20 H CB -0.113 29.403 29.762 -0.410 0.000 1.386 20 H HN 0.507 nan 8.280 nan 0.000 0.516 21 Q N 0.635 120.352 119.800 -0.138 0.000 2.119 21 Q HA -0.146 4.194 4.340 0.001 0.000 0.201 21 Q C 1.911 177.775 176.000 -0.227 0.000 0.972 21 Q CA 0.896 56.642 55.803 -0.096 0.000 0.847 21 Q CB 0.294 28.971 28.738 -0.102 0.000 0.903 21 Q HN 0.363 nan 8.270 nan 0.000 0.433 22 Q N -0.162 119.332 119.800 -0.511 0.000 2.084 22 Q HA -0.141 4.200 4.340 0.001 0.000 0.202 22 Q C 1.947 177.820 176.000 -0.213 0.000 0.978 22 Q CA 1.159 56.697 55.803 -0.441 0.000 0.844 22 Q CB -0.385 27.975 28.738 -0.631 0.000 0.898 22 Q HN 0.406 nan 8.270 nan 0.000 0.426 23 F N 0.809 120.552 119.950 -0.345 0.000 2.134 23 F HA -0.078 4.450 4.527 0.001 0.000 0.299 23 F C 2.457 178.038 175.800 -0.365 0.000 1.097 23 F CA 0.581 58.278 58.000 -0.505 0.000 1.264 23 F CB -1.460 36.990 39.000 -0.917 0.000 1.001 23 F HN 0.054 nan 8.300 nan 0.000 0.479 24 A N -0.209 122.669 122.820 0.098 0.000 1.908 24 A HA -0.243 4.077 4.320 0.001 0.000 0.218 24 A C 2.203 179.823 177.584 0.060 0.000 1.181 24 A CA 1.767 53.905 52.037 0.168 0.000 0.627 24 A CB -0.874 18.281 19.000 0.257 0.000 0.818 24 A HN 0.472 nan 8.150 nan 0.000 0.445 25 Q N -1.167 118.637 119.800 0.007 0.000 2.079 25 Q HA -0.213 4.127 4.340 0.001 0.000 0.200 25 Q C 2.371 178.357 176.000 -0.023 0.000 0.974 25 Q CA 1.400 57.196 55.803 -0.012 0.000 0.840 25 Q CB -0.199 28.515 28.738 -0.041 0.000 0.898 25 Q HN 0.821 nan 8.270 nan 0.000 0.430 26 Q N 0.589 120.362 119.800 -0.045 0.000 2.096 26 Q HA -0.160 4.181 4.340 0.001 0.000 0.204 26 Q C 1.541 177.511 176.000 -0.050 0.000 0.982 26 Q CA 1.164 56.933 55.803 -0.057 0.000 0.850 26 Q CB 0.137 28.822 28.738 -0.088 0.000 0.901 26 Q HN 0.377 nan 8.270 nan 0.000 0.422 27 L N 0.285 121.480 121.223 -0.046 0.000 2.693 27 L HA 0.132 4.472 4.340 0.001 0.000 0.235 27 L C -0.154 176.725 176.870 0.015 0.000 1.127 27 L CA -0.226 54.603 54.840 -0.018 0.000 0.914 27 L CB 0.274 42.326 42.059 -0.011 0.000 1.193 27 L HN 0.186 nan 8.230 nan 0.000 0.502 28 N N 1.315 120.026 118.700 0.019 0.000 2.727 28 N HA -0.196 4.545 4.740 0.001 0.000 0.249 28 N C -0.298 175.234 175.510 0.036 0.000 1.048 28 N CA 0.911 53.977 53.050 0.027 0.000 0.714 28 N CB -1.267 37.231 38.487 0.018 0.000 0.959 28 N HN 0.355 nan 8.380 nan 0.000 0.544 29 I N 0.639 121.240 120.570 0.051 0.000 2.377 29 I HA 0.103 4.274 4.170 0.001 0.000 0.293 29 I C 0.982 177.123 176.117 0.039 0.000 0.987 29 I CA -0.647 60.660 61.300 0.012 0.000 1.185 29 I CB 1.697 39.669 38.000 -0.047 0.000 1.341 29 I HN 0.005 nan 8.210 nan 0.000 0.455 30 E N 5.535 125.757 120.200 0.035 0.000 2.383 30 E HA -0.080 4.270 4.350 0.001 0.000 0.257 30 E C -0.772 175.930 176.600 0.171 0.000 1.079 30 E CA 0.383 56.843 56.400 0.100 0.000 0.934 30 E CB 0.180 29.937 29.700 0.096 0.000 0.978 30 E HN 0.463 nan 8.360 nan 0.000 0.462 31 H N 5.096 124.223 119.070 0.096 0.000 2.696 31 H HA 0.300 4.857 4.556 0.001 0.000 0.221 31 H C -2.647 172.832 175.328 0.251 0.000 1.399 31 H CA -2.024 54.109 56.048 0.142 0.000 1.408 31 H CB 0.386 30.218 29.762 0.116 0.000 1.853 31 H HN 0.399 nan 8.280 nan 0.000 0.546 32 P HA 0.126 nan 4.420 nan 0.000 0.276 32 P C -1.309 176.051 177.300 0.100 0.000 1.264 32 P CA 0.043 63.213 63.100 0.117 0.000 0.769 32 P CB 0.049 31.808 31.700 0.099 0.000 0.840 33 Y N 3.200 123.464 120.300 -0.059 0.000 2.329 33 Y HA 0.610 5.161 4.550 0.001 0.000 0.328 33 Y C 0.179 176.056 175.900 -0.039 0.000 0.992 33 Y CA -0.357 57.688 58.100 -0.091 0.000 1.151 33 Y CB 1.441 39.791 38.460 -0.183 0.000 1.150 33 Y HN 0.533 nan 8.280 nan 0.000 0.450 34 G N 4.806 113.549 108.800 -0.093 0.000 2.990 34 G HA2 0.710 4.670 3.960 0.001 0.000 0.208 34 G HA3 0.710 4.670 3.960 0.001 0.000 0.208 34 G C -1.404 173.398 174.900 -0.164 0.000 1.334 34 G CA -1.234 43.826 45.100 -0.067 0.000 1.024 34 G HN 0.726 nan 8.290 nan 0.000 0.574 35 R N -1.917 118.473 120.500 -0.183 0.000 2.698 35 R HA 0.696 5.036 4.340 0.001 0.000 0.275 35 R C -2.213 173.884 176.300 -0.338 0.000 1.001 35 R CA -0.691 55.268 56.100 -0.235 0.000 0.896 35 R CB 2.132 32.387 30.300 -0.076 0.000 1.218 35 R HN 0.368 nan 8.270 nan 0.000 0.462 36 V N 3.384 123.016 119.914 -0.470 0.000 2.577 36 V HA 0.290 4.411 4.120 0.001 0.000 0.303 36 V C -0.825 175.154 176.094 -0.192 0.000 1.042 36 V CA -0.921 61.111 62.300 -0.447 0.000 0.872 36 V CB 1.656 32.929 31.823 -0.917 0.000 0.998 36 V HN 0.702 nan 8.190 nan 0.000 0.423 37 L N 5.335 126.519 121.223 -0.065 0.000 2.312 37 L HA 0.718 5.059 4.340 0.001 0.000 0.287 37 L C 0.600 177.537 176.870 0.113 0.000 1.091 37 L CA 0.293 55.161 54.840 0.048 0.000 0.846 37 L CB 0.447 42.525 42.059 0.031 0.000 1.219 37 L HN 0.783 nan 8.230 nan 0.000 0.439 38 A N 7.181 130.147 122.820 0.243 0.000 2.320 38 A HA 0.690 5.011 4.320 0.001 0.000 0.287 38 A C -2.408 175.343 177.584 0.279 0.000 1.181 38 A CA -1.464 50.718 52.037 0.242 0.000 0.831 38 A CB -0.225 18.922 19.000 0.244 0.000 1.102 38 A HN 0.625 nan 8.150 nan 0.000 0.513 39 P HA 0.006 nan 4.420 nan 0.000 0.267 39 P C 1.092 178.565 177.300 0.289 0.000 1.200 39 P CA -0.396 62.818 63.100 0.190 0.000 0.772 39 P CB 0.400 32.168 31.700 0.113 0.000 0.855 40 I N 2.001 122.748 120.570 0.295 0.000 2.194 40 I HA -0.250 3.921 4.170 0.001 0.000 0.246 40 I C 1.562 177.855 176.117 0.294 0.000 1.093 40 I CA 2.133 63.644 61.300 0.351 0.000 1.355 40 I CB -1.380 36.729 38.000 0.181 0.000 1.046 40 I HN 0.511 nan 8.210 nan 0.000 0.413 41 N N -0.512 118.293 118.700 0.176 0.000 2.383 41 N HA -0.089 4.651 4.740 0.001 0.000 0.192 41 N C 0.453 176.019 175.510 0.094 0.000 1.141 41 N CA 0.439 53.564 53.050 0.125 0.000 0.851 41 N CB -0.128 38.410 38.487 0.084 0.000 0.976 41 N HN 0.221 nan 8.380 nan 0.000 0.465 42 D N -1.172 119.280 120.400 0.087 0.000 2.712 42 D HA 0.114 4.754 4.640 0.001 0.000 0.300 42 D C 0.276 176.557 176.300 -0.031 0.000 1.521 42 D CA -0.528 53.488 54.000 0.027 0.000 0.790 42 D CB -0.344 40.473 40.800 0.027 0.000 1.155 42 D HN 0.025 nan 8.370 nan 0.000 0.456 43 F N 1.182 120.973 119.950 -0.265 0.000 2.095 43 F HA -0.137 4.390 4.527 0.001 0.000 0.298 43 F C 1.568 177.197 175.800 -0.285 0.000 1.104 43 F CA 1.404 59.105 58.000 -0.499 0.000 1.232 43 F CB -0.033 38.319 39.000 -1.080 0.000 0.987 43 F HN -0.008 nan 8.300 nan 0.000 0.475 44 I N 0.768 121.100 120.570 -0.396 0.000 2.226 44 I HA -0.280 3.890 4.170 0.001 0.000 0.245 44 I C 1.892 177.804 176.117 -0.342 0.000 1.100 44 I CA 1.308 62.335 61.300 -0.455 0.000 1.374 44 I CB -1.472 36.425 38.000 -0.172 0.000 1.057 44 I HN 0.236 nan 8.210 nan 0.000 0.413 45 N N 0.253 118.832 118.700 -0.201 0.000 2.409 45 N HA -0.069 4.672 4.740 0.001 0.000 0.179 45 N C 1.772 177.206 175.510 -0.127 0.000 1.032 45 N CA 0.927 53.898 53.050 -0.133 0.000 0.898 45 N CB -0.194 38.248 38.487 -0.074 0.000 0.971 45 N HN 0.302 nan 8.380 nan 0.000 0.441 46 T N 1.421 115.882 114.554 -0.155 0.000 2.708 46 T HA -0.084 4.266 4.350 0.001 0.000 0.266 46 T C 1.978 176.610 174.700 -0.114 0.000 1.037 46 T CA 0.588 62.645 62.100 -0.072 0.000 1.146 46 T CB -0.283 68.579 68.868 -0.010 0.000 0.865 46 T HN 0.071 nan 8.240 nan 0.000 0.435 47 L N 1.815 122.782 121.223 -0.427 0.000 2.012 47 L HA -0.092 4.249 4.340 0.001 0.000 0.210 47 L C 2.134 178.933 176.870 -0.118 0.000 1.073 47 L CA 1.619 56.127 54.840 -0.552 0.000 0.748 47 L CB -0.653 40.859 42.059 -0.912 0.000 0.891 47 L HN 0.119 nan 8.230 nan 0.000 0.431 48 N N -0.092 118.542 118.700 -0.111 0.000 2.104 48 N HA -0.166 4.575 4.740 0.001 0.000 0.190 48 N C 1.805 177.335 175.510 0.035 0.000 1.024 48 N CA 1.596 54.644 53.050 -0.002 0.000 0.853 48 N CB -0.475 37.976 38.487 -0.060 0.000 1.008 48 N HN 0.523 nan 8.380 nan 0.000 0.424 49 A N 0.282 123.106 122.820 0.006 0.000 1.930 49 A HA -0.106 4.214 4.320 0.001 0.000 0.217 49 A C 2.107 179.709 177.584 0.031 0.000 1.175 49 A CA 0.813 52.858 52.037 0.015 0.000 0.627 49 A CB -0.882 18.125 19.000 0.013 0.000 0.815 49 A HN 0.312 nan 8.150 nan 0.000 0.443 50 F N -0.123 119.754 119.950 -0.121 0.000 2.069 50 F HA -0.188 4.340 4.527 0.001 0.000 0.298 50 F C 1.834 177.458 175.800 -0.293 0.000 1.113 50 F CA 1.875 59.746 58.000 -0.215 0.000 1.214 50 F CB -0.436 38.430 39.000 -0.224 0.000 0.978 50 F HN 0.205 nan 8.300 nan 0.000 0.474 51 F N -0.050 119.815 119.950 -0.142 0.000 2.186 51 F HA -0.105 4.422 4.527 0.001 0.000 0.299 51 F C 3.014 178.676 175.800 -0.230 0.000 1.090 51 F CA 1.484 59.322 58.000 -0.269 0.000 1.307 51 F CB -1.415 37.504 39.000 -0.134 0.000 1.019 51 F HN 0.068 nan 8.300 nan 0.000 0.489 52 S N -0.044 115.662 115.700 0.009 0.000 2.400 52 S HA -0.169 4.302 4.470 0.001 0.000 0.232 52 S C 2.152 176.697 174.600 -0.090 0.000 1.025 52 S CA 1.093 59.271 58.200 -0.037 0.000 0.993 52 S CB -0.460 62.723 63.200 -0.027 0.000 0.808 52 S HN 0.277 nan 8.310 nan 0.000 0.478 53 A N -0.471 122.264 122.820 -0.142 0.000 2.206 53 A HA 0.467 4.788 4.320 0.001 0.000 0.211 53 A C 1.640 179.089 177.584 -0.223 0.000 1.158 53 A CA 1.036 52.974 52.037 -0.164 0.000 0.761 53 A CB -0.791 18.114 19.000 -0.157 0.000 0.801 53 A HN 1.324 nan 8.150 nan 0.000 0.473 54 G N -2.330 106.300 108.800 -0.284 0.000 2.205 54 G HA2 0.063 4.024 3.960 0.001 0.000 0.180 54 G HA3 0.063 4.024 3.960 0.001 0.000 0.180 54 G C 0.680 175.299 174.900 -0.468 0.000 1.004 54 G CA -0.019 44.910 45.100 -0.285 0.000 0.670 54 G HN 1.331 nan 8.290 nan 0.000 0.496 55 G N 0.132 108.406 108.800 -0.877 0.000 2.391 55 G HA2 0.380 4.341 3.960 0.001 0.000 0.234 55 G HA3 0.380 4.341 3.960 0.001 0.000 0.234 55 G C 0.762 175.267 174.900 -0.658 0.000 1.284 55 G CA 0.751 44.983 45.100 -1.447 0.000 0.873 55 G HN 0.440 nan 8.290 nan 0.000 0.549 56 K N 1.258 121.276 120.400 -0.636 0.000 2.287 56 K HA 0.230 4.550 4.320 0.001 0.000 0.199 56 K C 1.170 177.611 176.600 -0.265 0.000 1.061 56 K CA 0.767 56.790 56.287 -0.440 0.000 0.976 56 K CB 0.736 32.837 32.500 -0.666 0.000 0.898 56 K HN 0.588 nan 8.250 nan 0.000 0.492 57 G N 0.095 108.587 108.800 -0.514 0.000 2.718 57 G HA2 0.665 4.625 3.960 0.001 0.000 0.295 57 G HA3 0.665 4.625 3.960 0.001 0.000 0.295 57 G C -1.917 173.029 174.900 0.077 0.000 1.421 57 G CA -0.559 44.441 45.100 -0.168 0.000 0.902 57 G HN 0.124 nan 8.290 nan 0.000 0.501 58 A N 0.689 123.797 122.820 0.479 0.000 2.449 58 A HA 0.810 5.130 4.320 0.001 0.000 0.302 58 A C -0.544 177.421 177.584 0.636 0.000 1.048 58 A CA -0.829 51.444 52.037 0.393 0.000 0.708 58 A CB 1.481 20.603 19.000 0.205 0.000 1.274 58 A HN 0.670 nan 8.150 nan 0.000 0.410 59 N N -0.392 118.642 118.700 0.557 0.000 2.466 59 N HA 0.627 5.368 4.740 0.001 0.000 0.294 59 N C -1.149 174.637 175.510 0.460 0.000 1.129 59 N CA -0.509 52.860 53.050 0.531 0.000 0.931 59 N CB 2.057 40.888 38.487 0.574 0.000 1.193 59 N HN 0.354 nan 8.380 nan 0.000 0.500 60 V N 0.707 120.850 119.914 0.381 0.000 2.483 60 V HA 0.428 4.548 4.120 0.001 0.000 0.297 60 V C 0.128 176.369 176.094 0.246 0.000 1.027 60 V CA -0.594 61.908 62.300 0.336 0.000 0.855 60 V CB 1.457 33.456 31.823 0.293 0.000 0.995 60 V HN 0.692 nan 8.190 nan 0.000 0.424 61 T N 2.652 117.341 114.554 0.224 0.000 2.844 61 T HA 0.615 4.965 4.350 0.001 0.000 0.274 61 T C -0.103 174.603 174.700 0.010 0.000 0.991 61 T CA -0.411 61.770 62.100 0.136 0.000 0.983 61 T CB 1.710 70.675 68.868 0.162 0.000 1.310 61 T HN 0.569 nan 8.240 nan 0.000 0.596 62 V N 2.839 122.729 119.914 -0.039 0.000 2.843 62 V HA 0.223 4.344 4.120 0.001 0.000 0.305 62 V C -1.699 174.135 176.094 -0.433 0.000 1.120 62 V CA -0.725 61.470 62.300 -0.174 0.000 1.254 62 V CB -0.182 31.580 31.823 -0.102 0.000 0.901 62 V HN 0.782 nan 8.190 nan 0.000 0.503 63 P HA 0.340 nan 4.420 nan 0.000 0.257 63 P C 0.112 177.141 177.300 -0.451 0.000 1.737 63 P CA -0.037 62.755 63.100 -0.513 0.000 1.130 63 P CB -0.115 31.313 31.700 -0.454 0.000 1.572 64 F N -0.075 119.739 119.950 -0.227 0.000 2.695 64 F HA 0.305 4.833 4.527 0.001 0.000 0.303 64 F C 1.970 177.588 175.800 -0.305 0.000 1.091 64 F CA -0.319 57.406 58.000 -0.458 0.000 1.300 64 F CB 0.242 38.555 39.000 -1.145 0.000 1.071 64 F HN -0.152 nan 8.300 nan 0.000 0.578 65 K N 0.899 121.306 120.400 0.013 0.000 2.097 65 K HA -0.145 4.176 4.320 0.001 0.000 0.205 65 K C 1.530 178.213 176.600 0.137 0.000 1.050 65 K CA 1.366 57.701 56.287 0.080 0.000 0.938 65 K CB -0.104 32.436 32.500 0.068 0.000 0.718 65 K HN 0.374 nan 8.250 nan 0.000 0.442 66 E N 0.873 121.143 120.200 0.117 0.000 2.152 66 E HA -0.146 4.205 4.350 0.001 0.000 0.192 66 E C 1.790 178.544 176.600 0.258 0.000 0.983 66 E CA 0.753 57.261 56.400 0.180 0.000 0.818 66 E CB 0.097 29.862 29.700 0.109 0.000 0.758 66 E HN 0.347 nan 8.360 nan 0.000 0.467 67 E N 0.929 121.255 120.200 0.210 0.000 2.110 67 E HA -0.177 4.174 4.350 0.001 0.000 0.193 67 E C 2.103 178.902 176.600 0.331 0.000 0.988 67 E CA 0.894 57.450 56.400 0.260 0.000 0.804 67 E CB -0.102 29.779 29.700 0.301 0.000 0.745 67 E HN 0.202 nan 8.360 nan 0.000 0.458 68 A N 1.155 124.189 122.820 0.357 0.000 1.902 68 A HA -0.189 4.132 4.320 0.001 0.000 0.217 68 A C 1.978 179.711 177.584 0.247 0.000 1.181 68 A CA 1.091 53.349 52.037 0.368 0.000 0.623 68 A CB -0.727 18.485 19.000 0.354 0.000 0.818 68 A HN 0.364 nan 8.150 nan 0.000 0.443 69 F N 1.238 121.264 119.950 0.126 0.000 2.126 69 F HA -0.109 4.418 4.527 0.001 0.000 0.299 69 F C 2.384 178.227 175.800 0.071 0.000 1.096 69 F CA 1.374 59.427 58.000 0.088 0.000 1.255 69 F CB -0.455 38.590 39.000 0.075 0.000 0.997 69 F HN 0.227 nan 8.300 nan 0.000 0.479 70 A N 0.215 122.978 122.820 -0.096 0.000 1.969 70 A HA -0.136 4.184 4.320 0.001 0.000 0.218 70 A C 2.157 179.645 177.584 -0.160 0.000 1.169 70 A CA 1.528 53.445 52.037 -0.200 0.000 0.635 70 A CB -0.700 18.312 19.000 0.020 0.000 0.810 70 A HN 0.426 nan 8.150 nan 0.000 0.445 71 R N 0.741 121.204 120.500 -0.061 0.000 2.073 71 R HA 0.155 4.496 4.340 0.001 0.000 0.229 71 R C 1.072 177.309 176.300 -0.106 0.000 1.120 71 R CA 1.030 57.092 56.100 -0.063 0.000 0.967 71 R CB -1.047 29.244 30.300 -0.014 0.000 0.862 71 R HN 0.355 nan 8.270 nan 0.000 0.436 72 A N 1.158 123.912 122.820 -0.111 0.000 2.540 72 A HA -0.010 4.311 4.320 0.001 0.000 0.239 72 A C 0.341 177.847 177.584 -0.130 0.000 1.061 72 A CA 0.385 52.359 52.037 -0.104 0.000 0.758 72 A CB 0.098 19.059 19.000 -0.066 0.000 0.991 72 A HN 0.511 nan 8.150 nan 0.000 0.502 73 D N 0.516 120.847 120.400 -0.114 0.000 2.162 73 D HA -0.010 4.631 4.640 0.001 0.000 0.203 73 D C 0.172 176.423 176.300 -0.081 0.000 0.967 73 D CA 1.146 55.085 54.000 -0.101 0.000 0.840 73 D CB 0.363 41.102 40.800 -0.101 0.000 0.972 73 D HN 0.639 nan 8.370 nan 0.000 0.482 74 E N 0.158 120.320 120.200 -0.064 0.000 2.343 74 E HA 0.535 4.885 4.350 0.001 0.000 0.270 74 E C -0.555 176.038 176.600 -0.012 0.000 0.895 74 E CA -0.583 55.796 56.400 -0.035 0.000 0.767 74 E CB 2.910 32.595 29.700 -0.025 0.000 1.248 74 E HN -0.024 nan 8.360 nan 0.000 0.440 75 L N 1.008 122.240 121.223 0.014 0.000 2.408 75 L HA 0.373 4.714 4.340 0.001 0.000 0.268 75 L C 0.496 177.404 176.870 0.063 0.000 0.986 75 L CA -0.924 53.950 54.840 0.057 0.000 0.820 75 L CB 2.135 44.253 42.059 0.098 0.000 1.303 75 L HN 0.594 nan 8.230 nan 0.000 0.411 76 T N -2.682 111.914 114.554 0.071 0.000 2.856 76 T HA 0.033 4.383 4.350 0.001 0.000 0.306 76 T C 0.949 175.692 174.700 0.073 0.000 1.062 76 T CA -0.235 61.901 62.100 0.061 0.000 1.083 76 T CB 1.246 70.147 68.868 0.055 0.000 0.984 76 T HN 0.813 nan 8.240 nan 0.000 0.542 77 E N 1.122 121.357 120.200 0.058 0.000 2.085 77 E HA -0.263 4.087 4.350 0.001 0.000 0.194 77 E C 2.325 178.968 176.600 0.071 0.000 0.994 77 E CA 1.382 57.820 56.400 0.063 0.000 0.801 77 E CB -0.102 29.627 29.700 0.048 0.000 0.743 77 E HN 0.773 nan 8.360 nan 0.000 0.453 78 R N 0.248 120.781 120.500 0.056 0.000 2.096 78 R HA -0.043 4.298 4.340 0.001 0.000 0.235 78 R C 2.257 178.597 176.300 0.066 0.000 1.127 78 R CA 1.250 57.378 56.100 0.047 0.000 0.968 78 R CB -0.521 29.790 30.300 0.017 0.000 0.861 78 R HN 0.141 nan 8.270 nan 0.000 0.440 79 A N 1.726 124.601 122.820 0.091 0.000 1.897 79 A HA 0.101 4.422 4.320 0.001 0.000 0.215 79 A C 2.547 180.237 177.584 0.177 0.000 1.181 79 A CA 1.291 53.407 52.037 0.132 0.000 0.620 79 A CB -0.607 18.497 19.000 0.173 0.000 0.821 79 A HN 0.511 nan 8.150 nan 0.000 0.443 80 A N -0.096 122.844 122.820 0.200 0.000 1.908 80 A HA -0.078 4.242 4.320 0.001 0.000 0.218 80 A C 2.145 179.819 177.584 0.150 0.000 1.181 80 A CA 1.592 53.784 52.037 0.259 0.000 0.627 80 A CB -0.583 18.525 19.000 0.180 0.000 0.818 80 A HN 0.478 nan 8.150 nan 0.000 0.445 81 L N -1.204 120.089 121.223 0.117 0.000 2.156 81 L HA -0.088 4.253 4.340 0.001 0.000 0.208 81 L C 3.013 179.977 176.870 0.157 0.000 1.095 81 L CA 0.840 55.764 54.840 0.140 0.000 0.770 81 L CB -0.480 41.689 42.059 0.184 0.000 0.914 81 L HN 0.428 nan 8.230 nan 0.000 0.439 82 A N -0.125 122.747 122.820 0.088 0.000 1.968 82 A HA 0.076 4.397 4.320 0.001 0.000 0.217 82 A C 1.865 179.356 177.584 -0.155 0.000 1.169 82 A CA 1.139 53.219 52.037 0.072 0.000 0.638 82 A CB -0.704 18.302 19.000 0.010 0.000 0.812 82 A HN 0.514 nan 8.150 nan 0.000 0.446 83 G N -2.326 106.147 108.800 -0.545 0.000 2.176 83 G HA2 0.201 4.162 3.960 0.001 0.000 0.252 83 G HA3 0.201 4.162 3.960 0.001 0.000 0.252 83 G C 0.150 174.508 174.900 -0.903 0.000 1.024 83 G CA 0.615 44.884 45.100 -1.385 0.000 0.755 83 G HN 1.857 nan 8.290 nan 0.000 0.507 84 A N -1.407 121.204 122.820 -0.348 0.000 2.520 84 A HA 0.863 5.183 4.320 0.001 0.000 0.298 84 A C -0.802 176.861 177.584 0.132 0.000 1.051 84 A CA -0.184 51.844 52.037 -0.016 0.000 0.690 84 A CB 2.341 21.332 19.000 -0.016 0.000 1.281 84 A HN 1.328 nan 8.150 nan 0.000 0.402 85 V N 2.903 122.942 119.914 0.208 0.000 2.588 85 V HA 0.413 4.534 4.120 0.001 0.000 0.304 85 V C 0.030 176.239 176.094 0.192 0.000 1.042 85 V CA -0.310 62.117 62.300 0.213 0.000 0.877 85 V CB 1.964 33.943 31.823 0.260 0.000 0.996 85 V HN 1.053 nan 8.190 nan 0.000 0.425 86 N N 1.567 120.374 118.700 0.178 0.000 2.171 86 N HA 0.104 4.844 4.740 0.001 0.000 0.212 86 N C -0.109 175.551 175.510 0.251 0.000 1.184 86 N CA -0.181 52.990 53.050 0.202 0.000 0.888 86 N CB 1.407 39.993 38.487 0.165 0.000 1.038 86 N HN 0.523 nan 8.380 nan 0.000 0.517 87 T N 1.246 115.944 114.554 0.240 0.000 2.991 87 T HA 0.547 4.897 4.350 0.001 0.000 0.303 87 T C -0.853 174.038 174.700 0.319 0.000 1.015 87 T CA -0.486 61.785 62.100 0.286 0.000 1.007 87 T CB 1.914 70.838 68.868 0.094 0.000 1.034 87 T HN 0.013 nan 8.240 nan 0.000 0.446 88 L N 2.930 124.440 121.223 0.478 0.000 2.354 88 L HA 0.796 5.136 4.340 0.001 0.000 0.269 88 L C -0.548 176.663 176.870 0.569 0.000 1.005 88 L CA -0.873 54.208 54.840 0.402 0.000 0.819 88 L CB 2.341 44.602 42.059 0.338 0.000 1.311 88 L HN 0.545 nan 8.230 nan 0.000 0.423 89 M N 2.441 122.238 119.600 0.329 0.000 2.324 89 M HA 0.448 4.928 4.480 0.001 0.000 0.288 89 M C -1.014 175.298 176.300 0.020 0.000 1.097 89 M CA -0.580 54.909 55.300 0.316 0.000 0.928 89 M CB 2.320 35.173 32.600 0.422 0.000 1.648 89 M HN 0.584 nan 8.290 nan 0.000 0.460 90 R N 4.228 124.714 120.500 -0.024 0.000 2.442 90 R HA 0.489 4.829 4.340 0.001 0.000 0.291 90 R C -1.334 174.931 176.300 -0.058 0.000 1.069 90 R CA -0.078 55.934 56.100 -0.147 0.000 1.022 90 R CB 0.474 30.733 30.300 -0.067 0.000 0.976 90 R HN 0.787 nan 8.270 nan 0.000 0.443 91 L N 2.680 123.855 121.223 -0.080 0.000 2.448 91 L HA 0.223 4.563 4.340 0.001 0.000 0.258 91 L C 1.452 178.297 176.870 -0.041 0.000 1.104 91 L CA -0.580 54.235 54.840 -0.042 0.000 0.800 91 L CB 0.967 42.999 42.059 -0.044 0.000 1.241 91 L HN 0.679 nan 8.230 nan 0.000 0.472 92 E N 0.941 121.126 120.200 -0.025 0.000 2.153 92 E HA -0.231 4.120 4.350 0.001 0.000 0.194 92 E C 1.151 177.732 176.600 -0.032 0.000 0.988 92 E CA 1.526 57.912 56.400 -0.024 0.000 0.811 92 E CB -0.020 29.672 29.700 -0.013 0.000 0.746 92 E HN 0.678 nan 8.360 nan 0.000 0.466 93 D N -1.581 118.797 120.400 -0.037 0.000 2.336 93 D HA 0.084 4.725 4.640 0.001 0.000 0.229 93 D C 1.303 177.570 176.300 -0.055 0.000 1.061 93 D CA 0.753 54.728 54.000 -0.041 0.000 0.875 93 D CB -0.078 40.699 40.800 -0.038 0.000 0.904 93 D HN 0.287 nan 8.370 nan 0.000 0.525 94 G N 0.076 108.836 108.800 -0.067 0.000 2.225 94 G HA2 -0.290 3.670 3.960 0.001 0.000 0.254 94 G HA3 -0.290 3.670 3.960 0.001 0.000 0.254 94 G C 0.469 175.293 174.900 -0.126 0.000 0.988 94 G CA -0.100 44.949 45.100 -0.086 0.000 0.625 94 G HN 0.365 nan 8.290 nan 0.000 0.527 95 R N -0.038 120.392 120.500 -0.117 0.000 2.707 95 R HA 0.545 4.885 4.340 0.001 0.000 0.270 95 R C 0.538 176.718 176.300 -0.201 0.000 1.083 95 R CA -0.216 55.799 56.100 -0.142 0.000 1.182 95 R CB 0.269 30.509 30.300 -0.099 0.000 1.084 95 R HN 0.344 nan 8.270 nan 0.000 0.528 96 L N 2.749 123.831 121.223 -0.235 0.000 2.287 96 L HA 0.344 4.684 4.340 0.001 0.000 0.287 96 L C -0.103 176.680 176.870 -0.145 0.000 1.022 96 L CA -1.045 53.621 54.840 -0.290 0.000 0.814 96 L CB 1.208 43.018 42.059 -0.414 0.000 1.217 96 L HN 0.228 nan 8.230 nan 0.000 0.420 97 L N 3.054 124.228 121.223 -0.083 0.000 2.319 97 L HA 0.590 4.931 4.340 0.001 0.000 0.280 97 L C 0.392 177.285 176.870 0.038 0.000 1.099 97 L CA 0.337 55.172 54.840 -0.008 0.000 0.828 97 L CB 1.195 43.271 42.059 0.029 0.000 1.150 97 L HN 0.573 nan 8.230 nan 0.000 0.442 98 G N 3.229 112.060 108.800 0.050 0.000 2.343 98 G HA2 0.493 4.454 3.960 0.001 0.000 0.319 98 G HA3 0.493 4.454 3.960 0.001 0.000 0.319 98 G C -1.336 173.633 174.900 0.115 0.000 1.126 98 G CA -0.316 44.846 45.100 0.103 0.000 0.889 98 G HN 0.627 nan 8.290 nan 0.000 0.457 99 D N -0.183 120.293 120.400 0.126 0.000 2.566 99 D HA 0.398 5.039 4.640 0.001 0.000 0.254 99 D C -1.040 175.322 176.300 0.103 0.000 1.090 99 D CA -0.722 53.336 54.000 0.096 0.000 1.034 99 D CB 2.173 43.008 40.800 0.057 0.000 1.434 99 D HN 0.251 nan 8.370 nan 0.000 0.509 100 N N -0.003 118.740 118.700 0.071 0.000 2.461 100 N HA 0.173 4.913 4.740 0.001 0.000 0.284 100 N C -0.253 175.271 175.510 0.024 0.000 1.049 100 N CA -0.188 52.898 53.050 0.060 0.000 0.889 100 N CB 1.421 39.940 38.487 0.053 0.000 1.365 100 N HN 0.416 nan 8.380 nan 0.000 0.499 101 T N -0.874 113.699 114.554 0.031 0.000 3.054 101 T HA 0.151 4.502 4.350 0.001 0.000 0.255 101 T C 0.693 175.391 174.700 -0.004 0.000 1.035 101 T CA 0.060 62.165 62.100 0.008 0.000 0.941 101 T CB 0.323 69.219 68.868 0.046 0.000 1.026 101 T HN 0.181 nan 8.240 nan 0.000 0.533 102 D N 2.204 122.612 120.400 0.013 0.000 2.117 102 D HA 0.002 4.642 4.640 0.001 0.000 0.197 102 D C 2.278 178.551 176.300 -0.045 0.000 0.987 102 D CA 1.535 55.538 54.000 0.004 0.000 0.829 102 D CB -0.642 40.170 40.800 0.021 0.000 0.961 102 D HN 0.568 nan 8.370 nan 0.000 0.460 103 G N 0.786 109.548 108.800 -0.064 0.000 2.433 103 G HA2 -0.221 3.740 3.960 0.001 0.000 0.216 103 G HA3 -0.221 3.740 3.960 0.001 0.000 0.216 103 G C 1.753 176.572 174.900 -0.135 0.000 1.186 103 G CA 0.851 45.892 45.100 -0.098 0.000 0.779 103 G HN 0.300 nan 8.290 nan 0.000 0.543 104 V N 1.506 121.317 119.914 -0.172 0.000 2.490 104 V HA 0.003 4.124 4.120 0.001 0.000 0.250 104 V C 2.769 178.693 176.094 -0.282 0.000 1.061 104 V CA 2.686 64.813 62.300 -0.288 0.000 1.064 104 V CB -0.732 30.812 31.823 -0.465 0.000 0.670 104 V HN 0.361 nan 8.190 nan 0.000 0.461 105 G N -0.326 108.368 108.800 -0.176 0.000 2.402 105 G HA2 -0.230 3.730 3.960 0.001 0.000 0.216 105 G HA3 -0.230 3.730 3.960 0.001 0.000 0.216 105 G C 1.491 176.342 174.900 -0.081 0.000 1.162 105 G CA 1.078 46.129 45.100 -0.082 0.000 0.777 105 G HN 0.517 nan 8.290 nan 0.000 0.539 106 L N 0.079 121.240 121.223 -0.103 0.000 2.027 106 L HA 0.134 4.475 4.340 0.001 0.000 0.206 106 L C 2.520 179.277 176.870 -0.188 0.000 1.074 106 L CA 1.426 56.172 54.840 -0.158 0.000 0.745 106 L CB -0.587 41.369 42.059 -0.172 0.000 0.898 106 L HN 0.170 nan 8.230 nan 0.000 0.433 107 L N -1.026 120.101 121.223 -0.161 0.000 2.046 107 L HA -0.182 4.159 4.340 0.001 0.000 0.208 107 L C 2.690 179.489 176.870 -0.119 0.000 1.077 107 L CA 2.089 56.843 54.840 -0.143 0.000 0.747 107 L CB -0.981 41.000 42.059 -0.130 0.000 0.896 107 L HN 0.463 nan 8.230 nan 0.000 0.432 108 S N -1.059 114.573 115.700 -0.113 0.000 2.370 108 S HA -0.244 4.227 4.470 0.001 0.000 0.226 108 S C 1.835 176.402 174.600 -0.054 0.000 1.033 108 S CA 1.716 59.877 58.200 -0.066 0.000 1.011 108 S CB -0.430 62.747 63.200 -0.038 0.000 0.852 108 S HN 0.685 nan 8.310 nan 0.000 0.457 109 D N 0.422 120.781 120.400 -0.069 0.000 2.149 109 D HA 0.029 4.669 4.640 0.001 0.000 0.201 109 D C 1.985 178.226 176.300 -0.098 0.000 0.972 109 D CA 0.837 54.803 54.000 -0.056 0.000 0.835 109 D CB -0.234 40.559 40.800 -0.012 0.000 0.966 109 D HN 0.408 nan 8.370 nan 0.000 0.476 110 L N 0.436 121.562 121.223 -0.161 0.000 2.083 110 L HA -0.115 4.226 4.340 0.001 0.000 0.209 110 L C 2.397 179.241 176.870 -0.043 0.000 1.083 110 L CA 0.950 55.712 54.840 -0.130 0.000 0.752 110 L CB -0.387 41.573 42.059 -0.166 0.000 0.899 110 L HN 0.081 nan 8.230 nan 0.000 0.433 111 E N 0.024 120.194 120.200 -0.050 0.000 2.072 111 E HA -0.228 4.123 4.350 0.001 0.000 0.191 111 E C 2.188 178.786 176.600 -0.004 0.000 0.985 111 E CA 0.862 57.249 56.400 -0.022 0.000 0.801 111 E CB -0.195 29.488 29.700 -0.029 0.000 0.750 111 E HN 0.395 nan 8.360 nan 0.000 0.452 112 R N 0.855 121.346 120.500 -0.016 0.000 2.091 112 R HA -0.095 4.246 4.340 0.001 0.000 0.238 112 R C 2.242 178.544 176.300 0.005 0.000 1.136 112 R CA 1.024 57.120 56.100 -0.007 0.000 0.959 112 R CB -0.144 30.146 30.300 -0.016 0.000 0.856 112 R HN 0.136 nan 8.270 nan 0.000 0.437 113 L N 0.546 121.761 121.223 -0.014 0.000 2.558 113 L HA 0.113 4.453 4.340 0.001 0.000 0.225 113 L C 0.343 177.334 176.870 0.202 0.000 1.128 113 L CA 0.091 54.934 54.840 0.006 0.000 0.868 113 L CB 0.205 42.091 42.059 -0.289 0.000 1.006 113 L HN 0.122 nan 8.230 nan 0.000 0.454 114 S N -0.535 115.257 115.700 0.153 0.000 3.614 114 S HA -0.218 4.253 4.470 0.001 0.000 0.360 114 S C 0.672 175.412 174.600 0.233 0.000 1.023 114 S CA 0.581 58.878 58.200 0.161 0.000 1.114 114 S CB -1.891 61.394 63.200 0.142 0.000 0.907 114 S HN 0.436 nan 8.310 nan 0.000 0.470 115 F N -0.134 119.751 119.950 -0.108 0.000 2.776 115 F HA 0.434 4.962 4.527 0.001 0.000 0.300 115 F C 1.032 176.606 175.800 -0.376 0.000 1.116 115 F CA 0.014 57.835 58.000 -0.299 0.000 1.375 115 F CB 0.420 39.379 39.000 -0.069 0.000 1.109 115 F HN 0.367 nan 8.300 nan 0.000 0.585 116 I N 0.426 120.950 120.570 -0.076 0.000 2.828 116 I HA 0.442 4.613 4.170 0.001 0.000 0.302 116 I C -0.909 175.158 176.117 -0.084 0.000 1.101 116 I CA -0.706 60.529 61.300 -0.108 0.000 1.031 116 I CB 1.764 39.718 38.000 -0.076 0.000 1.231 116 I HN -0.048 nan 8.210 nan 0.000 0.427 117 R N 4.185 124.638 120.500 -0.077 0.000 2.733 117 R HA 0.634 4.974 4.340 0.001 0.000 0.272 117 R C -3.088 173.190 176.300 -0.037 0.000 1.029 117 R CA -1.830 54.242 56.100 -0.047 0.000 0.888 117 R CB 0.546 30.823 30.300 -0.038 0.000 1.251 117 R HN 0.157 nan 8.270 nan 0.000 0.464 118 P HA 0.101 nan 4.420 nan 0.000 0.266 118 P C 0.373 177.665 177.300 -0.013 0.000 1.195 118 P CA 1.433 64.522 63.100 -0.019 0.000 0.768 118 P CB 0.692 32.384 31.700 -0.014 0.000 0.838 119 G N 1.402 110.197 108.800 -0.009 0.000 2.157 119 G HA2 -0.219 3.741 3.960 0.001 0.000 0.248 119 G HA3 -0.219 3.741 3.960 0.001 0.000 0.248 119 G C 0.012 174.917 174.900 0.009 0.000 0.979 119 G CA -0.434 44.666 45.100 0.000 0.000 0.650 119 G HN 0.431 nan 8.290 nan 0.000 0.529 120 L N 0.017 121.244 121.223 0.006 0.000 2.452 120 L HA 0.448 4.789 4.340 0.001 0.000 0.267 120 L C 1.178 178.082 176.870 0.057 0.000 1.188 120 L CA -0.441 54.415 54.840 0.026 0.000 0.821 120 L CB 0.488 42.549 42.059 0.002 0.000 1.102 120 L HN 0.127 nan 8.230 nan 0.000 0.470 121 R N 2.914 123.476 120.500 0.102 0.000 2.207 121 R HA 0.553 4.893 4.340 0.001 0.000 0.334 121 R C -0.863 175.609 176.300 0.286 0.000 1.013 121 R CA -0.233 55.973 56.100 0.177 0.000 0.858 121 R CB 0.819 31.203 30.300 0.140 0.000 1.094 121 R HN 0.461 nan 8.270 nan 0.000 0.457 122 I N 3.942 124.657 120.570 0.241 0.000 2.474 122 I HA 0.263 4.434 4.170 0.001 0.000 0.294 122 I C -0.825 175.304 176.117 0.020 0.000 1.005 122 I CA -1.225 60.158 61.300 0.139 0.000 1.113 122 I CB 1.902 39.923 38.000 0.035 0.000 1.289 122 I HN 0.307 nan 8.210 nan 0.000 0.436 123 L N 7.391 128.464 121.223 -0.250 0.000 2.287 123 L HA 0.520 4.860 4.340 0.001 0.000 0.287 123 L C -1.157 175.562 176.870 -0.251 0.000 1.022 123 L CA -0.401 54.111 54.840 -0.546 0.000 0.814 123 L CB 1.355 42.737 42.059 -1.128 0.000 1.217 123 L HN 0.483 nan 8.230 nan 0.000 0.420 124 L N 6.861 127.967 121.223 -0.195 0.000 2.280 124 L HA 0.574 4.915 4.340 0.001 0.000 0.287 124 L C -0.843 175.937 176.870 -0.150 0.000 1.023 124 L CA -0.047 54.710 54.840 -0.138 0.000 0.819 124 L CB 0.948 42.942 42.059 -0.108 0.000 1.212 124 L HN 0.546 nan 8.230 nan 0.000 0.420 125 I N 5.941 126.414 120.570 -0.162 0.000 2.304 125 I HA 0.733 4.904 4.170 0.001 0.000 0.291 125 I C 0.666 176.692 176.117 -0.151 0.000 1.018 125 I CA -0.252 60.945 61.300 -0.172 0.000 1.260 125 I CB 0.727 38.588 38.000 -0.232 0.000 1.390 125 I HN 0.819 nan 8.210 nan 0.000 0.475 126 G N 4.442 113.172 108.800 -0.118 0.000 2.428 126 G HA2 0.277 4.238 3.960 0.001 0.000 0.681 126 G HA3 0.277 4.238 3.960 0.001 0.000 0.681 126 G C -0.663 174.197 174.900 -0.068 0.000 1.340 126 G CA -0.247 44.795 45.100 -0.096 0.000 0.915 126 G HN 0.913 nan 8.290 nan 0.000 0.645 127 A N -0.109 122.679 122.820 -0.053 0.000 2.579 127 A HA 0.798 5.119 4.320 0.001 0.000 0.254 127 A C 0.990 178.558 177.584 -0.026 0.000 0.873 127 A CA 1.101 53.120 52.037 -0.031 0.000 1.106 127 A CB -0.101 18.883 19.000 -0.026 0.000 1.222 127 A HN 2.231 nan 8.150 nan 0.000 0.470 128 G N -0.693 108.087 108.800 -0.034 0.000 2.695 128 G HA2 0.450 4.410 3.960 0.001 0.000 0.213 128 G HA3 0.450 4.410 3.960 0.001 0.000 0.213 128 G C 1.125 176.013 174.900 -0.021 0.000 1.406 128 G CA 0.311 45.394 45.100 -0.030 0.000 1.049 128 G HN 0.613 nan 8.290 nan 0.000 0.573 129 G N -0.169 108.620 108.800 -0.019 0.000 2.422 129 G HA2 0.098 4.058 3.960 0.001 0.000 0.218 129 G HA3 0.098 4.058 3.960 0.001 0.000 0.218 129 G C 1.897 176.795 174.900 -0.003 0.000 1.146 129 G CA 1.849 46.945 45.100 -0.006 0.000 0.769 129 G HN 0.854 nan 8.290 nan 0.000 0.547 130 A N 0.579 123.396 122.820 -0.006 0.000 1.873 130 A HA 0.031 4.351 4.320 0.001 0.000 0.215 130 A C 2.628 180.199 177.584 -0.023 0.000 1.186 130 A CA 2.187 54.222 52.037 -0.003 0.000 0.616 130 A CB -0.886 18.119 19.000 0.007 0.000 0.823 130 A HN 0.415 nan 8.150 nan 0.000 0.442 131 S N -0.491 115.190 115.700 -0.032 0.000 2.359 131 S HA -0.229 4.241 4.470 0.001 0.000 0.224 131 S C 2.197 176.773 174.600 -0.041 0.000 1.035 131 S CA 1.674 59.847 58.200 -0.044 0.000 1.018 131 S CB -0.374 62.802 63.200 -0.041 0.000 0.876 131 S HN 0.593 nan 8.310 nan 0.000 0.448 132 R N -0.069 120.427 120.500 -0.006 0.000 2.096 132 R HA -0.084 4.256 4.340 0.001 0.000 0.240 132 R C 2.600 178.889 176.300 -0.019 0.000 1.139 132 R CA 1.407 57.526 56.100 0.032 0.000 0.952 132 R CB -0.948 29.364 30.300 0.020 0.000 0.854 132 R HN 0.556 nan 8.270 nan 0.000 0.436 133 G N 0.066 108.848 108.800 -0.029 0.000 2.443 133 G HA2 -0.165 3.796 3.960 0.001 0.000 0.219 133 G HA3 -0.165 3.796 3.960 0.001 0.000 0.219 133 G C 1.299 176.152 174.900 -0.078 0.000 1.131 133 G CA 1.011 46.089 45.100 -0.037 0.000 0.775 133 G HN 0.361 nan 8.290 nan 0.000 0.547 134 V N -2.468 117.386 119.914 -0.101 0.000 3.643 134 V HA 0.394 4.514 4.120 0.001 0.000 0.280 134 V C 2.242 178.221 176.094 -0.191 0.000 1.351 134 V CA 0.076 62.297 62.300 -0.130 0.000 1.073 134 V CB -0.052 31.705 31.823 -0.111 0.000 0.863 134 V HN 0.219 nan 8.190 nan 0.000 0.436 135 L N -0.166 120.901 121.223 -0.261 0.000 2.017 135 L HA -0.071 4.270 4.340 0.001 0.000 0.208 135 L C 2.618 179.213 176.870 -0.458 0.000 1.073 135 L CA 2.088 56.694 54.840 -0.389 0.000 0.745 135 L CB -0.245 41.468 42.059 -0.576 0.000 0.894 135 L HN 0.325 nan 8.230 nan 0.000 0.432 136 L N -0.650 120.258 121.223 -0.526 0.000 2.046 136 L HA -0.162 4.179 4.340 0.001 0.000 0.208 136 L C -0.220 176.523 176.870 -0.211 0.000 1.077 136 L CA 1.260 55.879 54.840 -0.369 0.000 0.747 136 L CB -1.745 40.157 42.059 -0.261 0.000 0.896 136 L HN 0.211 nan 8.230 nan 0.000 0.432 137 P HA -0.213 nan 4.420 nan 0.000 0.215 137 P C 1.904 179.124 177.300 -0.133 0.000 1.157 137 P CA 1.529 64.546 63.100 -0.138 0.000 0.874 137 P CB 0.047 31.667 31.700 -0.134 0.000 0.790 138 L N -1.784 119.349 121.223 -0.150 0.000 2.056 138 L HA -0.148 4.193 4.340 0.001 0.000 0.207 138 L C 2.419 179.221 176.870 -0.113 0.000 1.078 138 L CA 1.260 56.024 54.840 -0.126 0.000 0.749 138 L CB -0.916 41.065 42.059 -0.130 0.000 0.901 138 L HN -0.042 nan 8.230 nan 0.000 0.433 139 L N -0.427 120.712 121.223 -0.140 0.000 2.275 139 L HA -0.137 4.204 4.340 0.001 0.000 0.215 139 L C 2.766 179.583 176.870 -0.088 0.000 1.119 139 L CA 1.091 55.861 54.840 -0.117 0.000 0.790 139 L CB -0.486 41.478 42.059 -0.159 0.000 0.919 139 L HN 0.361 nan 8.230 nan 0.000 0.443 140 S N -0.279 115.367 115.700 -0.089 0.000 2.474 140 S HA -0.111 4.360 4.470 0.001 0.000 0.235 140 S C 1.546 176.116 174.600 -0.050 0.000 0.997 140 S CA 0.615 58.777 58.200 -0.063 0.000 0.949 140 S CB -0.240 62.921 63.200 -0.064 0.000 0.766 140 S HN 0.303 nan 8.310 nan 0.000 0.517 141 L N 1.966 123.156 121.223 -0.056 0.000 2.653 141 L HA 0.282 4.623 4.340 0.001 0.000 0.232 141 L C -0.399 176.450 176.870 -0.035 0.000 1.169 141 L CA 0.289 55.102 54.840 -0.045 0.000 0.951 141 L CB -0.626 41.402 42.059 -0.052 0.000 1.181 141 L HN 0.140 nan 8.230 nan 0.000 0.460 142 D N -1.214 119.166 120.400 -0.033 0.000 2.697 142 D HA -0.214 4.426 4.640 0.001 0.000 0.235 142 D C -0.194 176.095 176.300 -0.019 0.000 1.167 142 D CA 0.533 54.519 54.000 -0.023 0.000 0.656 142 D CB -1.659 39.132 40.800 -0.015 0.000 1.025 142 D HN 0.215 nan 8.370 nan 0.000 0.419 143 C N 0.518 119.803 119.300 -0.024 0.000 2.391 143 C HA 0.768 5.229 4.460 0.001 0.000 0.339 143 C C 1.058 176.047 174.990 -0.002 0.000 1.205 143 C CA -0.701 58.311 59.018 -0.011 0.000 1.937 143 C CB 1.570 29.299 27.740 -0.018 0.000 2.341 143 C HN 0.598 nan 8.230 nan 0.000 0.516 144 A N 2.505 125.339 122.820 0.023 0.000 2.347 144 A HA 0.571 4.891 4.320 0.001 0.000 0.287 144 A C -0.408 177.213 177.584 0.061 0.000 1.199 144 A CA -0.054 52.007 52.037 0.039 0.000 0.851 144 A CB 0.049 19.082 19.000 0.055 0.000 1.118 144 A HN 0.748 nan 8.150 nan 0.000 0.525 145 V N 3.292 123.226 119.914 0.033 0.000 2.398 145 V HA 0.416 4.537 4.120 0.001 0.000 0.286 145 V C 0.285 176.402 176.094 0.039 0.000 1.026 145 V CA -0.290 62.023 62.300 0.023 0.000 0.868 145 V CB 1.667 33.468 31.823 -0.037 0.000 0.982 145 V HN 0.882 nan 8.190 nan 0.000 0.443 146 T N 6.487 121.073 114.554 0.053 0.000 2.758 146 T HA 0.621 4.972 4.350 0.001 0.000 0.285 146 T C -0.160 174.500 174.700 -0.068 0.000 0.981 146 T CA -0.097 62.019 62.100 0.026 0.000 0.965 146 T CB 0.692 69.641 68.868 0.135 0.000 0.927 146 T HN 0.386 nan 8.240 nan 0.000 0.448 147 I N 2.662 123.202 120.570 -0.050 0.000 2.353 147 I HA 0.444 4.614 4.170 0.001 0.000 0.293 147 I C 0.739 176.815 176.117 -0.068 0.000 0.992 147 I CA -0.407 60.853 61.300 -0.065 0.000 1.268 147 I CB 1.529 39.509 38.000 -0.034 0.000 1.387 147 I HN 0.461 nan 8.210 nan 0.000 0.478 148 T N 4.343 118.842 114.554 -0.091 0.000 2.916 148 T HA 0.602 4.953 4.350 0.001 0.000 0.292 148 T C -1.128 173.526 174.700 -0.076 0.000 1.064 148 T CA -0.615 61.438 62.100 -0.077 0.000 1.011 148 T CB 1.528 70.343 68.868 -0.088 0.000 1.152 148 T HN 0.675 nan 8.240 nan 0.000 0.510 149 N N -0.126 118.537 118.700 -0.063 0.000 2.815 149 N HA 0.266 5.007 4.740 0.001 0.000 0.253 149 N C 0.471 175.949 175.510 -0.054 0.000 1.202 149 N CA -0.633 52.379 53.050 -0.064 0.000 0.925 149 N CB 1.452 39.908 38.487 -0.052 0.000 1.622 149 N HN 0.587 nan 8.380 nan 0.000 0.497 150 R N 0.631 121.094 120.500 -0.061 0.000 2.113 150 R HA -0.047 4.294 4.340 0.001 0.000 0.244 150 R C -0.299 175.979 176.300 -0.037 0.000 1.142 150 R CA 1.709 57.779 56.100 -0.051 0.000 0.953 150 R CB -0.424 29.840 30.300 -0.060 0.000 0.860 150 R HN 0.574 nan 8.270 nan 0.000 0.438 151 T N 1.225 115.757 114.554 -0.036 0.000 2.875 151 T HA 0.133 4.483 4.350 0.001 0.000 0.307 151 T C 0.798 175.485 174.700 -0.023 0.000 1.013 151 T CA -0.246 61.839 62.100 -0.026 0.000 0.970 151 T CB 1.578 70.431 68.868 -0.025 0.000 0.986 151 T HN 0.068 nan 8.240 nan 0.000 0.536 152 V N 3.809 123.712 119.914 -0.018 0.000 2.490 152 V HA -0.173 3.948 4.120 0.001 0.000 0.250 152 V C 2.523 178.610 176.094 -0.012 0.000 1.061 152 V CA 2.530 64.820 62.300 -0.016 0.000 1.064 152 V CB -0.539 31.278 31.823 -0.010 0.000 0.670 152 V HN 0.979 nan 8.190 nan 0.000 0.461 153 S N 0.285 115.979 115.700 -0.010 0.000 2.402 153 S HA -0.279 4.192 4.470 0.001 0.000 0.233 153 S C 1.994 176.588 174.600 -0.010 0.000 1.030 153 S CA 1.686 59.882 58.200 -0.008 0.000 1.003 153 S CB -0.614 62.582 63.200 -0.006 0.000 0.813 153 S HN 0.707 nan 8.310 nan 0.000 0.477 154 R N 1.239 121.731 120.500 -0.013 0.000 2.119 154 R HA 0.240 4.580 4.340 0.001 0.000 0.222 154 R C 2.769 179.062 176.300 -0.011 0.000 1.088 154 R CA 0.969 57.061 56.100 -0.014 0.000 0.984 154 R CB -0.637 29.652 30.300 -0.018 0.000 0.884 154 R HN 0.554 nan 8.270 nan 0.000 0.447 155 A N 1.671 124.482 122.820 -0.014 0.000 1.898 155 A HA -0.191 4.130 4.320 0.001 0.000 0.216 155 A C 1.883 179.467 177.584 -0.000 0.000 1.181 155 A CA 1.332 53.364 52.037 -0.010 0.000 0.620 155 A CB -0.309 18.679 19.000 -0.021 0.000 0.819 155 A HN 0.287 nan 8.150 nan 0.000 0.442 156 E N -0.138 120.060 120.200 -0.003 0.000 2.085 156 E HA -0.232 4.119 4.350 0.001 0.000 0.194 156 E C 1.978 178.576 176.600 -0.003 0.000 0.994 156 E CA 1.512 57.912 56.400 -0.000 0.000 0.801 156 E CB -0.221 29.478 29.700 -0.002 0.000 0.743 156 E HN 0.745 nan 8.360 nan 0.000 0.453 157 E N 0.608 120.802 120.200 -0.010 0.000 2.085 157 E HA -0.191 4.159 4.350 0.001 0.000 0.194 157 E C 2.173 178.751 176.600 -0.036 0.000 0.994 157 E CA 0.930 57.315 56.400 -0.025 0.000 0.801 157 E CB -0.085 29.599 29.700 -0.026 0.000 0.743 157 E HN 0.257 nan 8.360 nan 0.000 0.453 158 L N 0.324 121.545 121.223 -0.003 0.000 2.093 158 L HA -0.120 4.221 4.340 0.001 0.000 0.208 158 L C 2.591 179.521 176.870 0.100 0.000 1.085 158 L CA 0.810 55.679 54.840 0.049 0.000 0.755 158 L CB -0.530 41.609 42.059 0.133 0.000 0.904 158 L HN 0.151 nan 8.230 nan 0.000 0.435 159 A N 0.259 123.120 122.820 0.068 0.000 1.972 159 A HA -0.248 4.073 4.320 0.001 0.000 0.219 159 A C 2.438 180.044 177.584 0.037 0.000 1.169 159 A CA 1.935 54.012 52.037 0.067 0.000 0.635 159 A CB -0.396 18.626 19.000 0.037 0.000 0.810 159 A HN 0.357 nan 8.150 nan 0.000 0.446 160 K N -0.680 119.718 120.400 -0.002 0.000 2.031 160 K HA -0.071 4.250 4.320 0.001 0.000 0.205 160 K C 1.928 178.490 176.600 -0.063 0.000 1.049 160 K CA 1.292 57.567 56.287 -0.020 0.000 0.939 160 K CB -0.297 32.188 32.500 -0.025 0.000 0.717 160 K HN 0.316 nan 8.250 nan 0.000 0.438 161 L N 0.627 121.747 121.223 -0.171 0.000 2.079 161 L HA -0.121 4.220 4.340 0.001 0.000 0.210 161 L C 1.129 177.738 176.870 -0.435 0.000 1.081 161 L CA 1.763 56.372 54.840 -0.385 0.000 0.752 161 L CB -0.212 41.444 42.059 -0.671 0.000 0.896 161 L HN 0.138 nan 8.230 nan 0.000 0.433 162 F N -0.999 118.948 119.950 -0.004 0.000 2.647 162 F HA 0.414 4.941 4.527 0.001 0.000 0.300 162 F C 1.908 177.598 175.800 -0.183 0.000 1.106 162 F CA 0.097 58.035 58.000 -0.104 0.000 1.313 162 F CB -1.057 37.872 39.000 -0.119 0.000 1.007 162 F HN 0.066 nan 8.300 nan 0.000 0.536 163 A N 0.520 123.369 122.820 0.049 0.000 1.940 163 A HA -0.249 4.071 4.320 0.001 0.000 0.219 163 A C 2.277 179.865 177.584 0.007 0.000 1.176 163 A CA 2.161 54.218 52.037 0.034 0.000 0.631 163 A CB -1.164 17.868 19.000 0.053 0.000 0.814 163 A HN 0.616 nan 8.150 nan 0.000 0.446 164 H N 0.044 119.147 119.070 0.056 0.000 2.518 164 H HA -0.101 4.456 4.556 0.001 0.000 0.289 164 H C 1.700 177.061 175.328 0.054 0.000 1.051 164 H CA 1.789 57.865 56.048 0.047 0.000 1.280 164 H CB -1.301 28.484 29.762 0.039 0.000 1.380 164 H HN 0.542 nan 8.280 nan 0.000 0.566 165 T N -2.713 111.582 114.554 -0.432 0.000 2.929 165 T HA 0.076 4.427 4.350 0.001 0.000 0.271 165 T C 1.929 176.586 174.700 -0.072 0.000 1.085 165 T CA 1.425 63.392 62.100 -0.221 0.000 1.125 165 T CB -0.721 68.013 68.868 -0.222 0.000 0.874 165 T HN 0.677 nan 8.240 nan 0.000 0.494 166 G N 0.940 109.714 108.800 -0.043 0.000 2.179 166 G HA2 -0.261 3.700 3.960 0.001 0.000 0.260 166 G HA3 -0.261 3.700 3.960 0.001 0.000 0.260 166 G C 0.535 175.431 174.900 -0.006 0.000 0.977 166 G CA 0.579 45.675 45.100 -0.007 0.000 0.641 166 G HN 1.710 nan 8.290 nan 0.000 0.533 167 S N -1.197 114.493 115.700 -0.016 0.000 2.686 167 S HA 0.645 5.115 4.470 0.001 0.000 0.223 167 S C -0.366 174.232 174.600 -0.004 0.000 0.885 167 S CA 0.069 58.266 58.200 -0.005 0.000 1.115 167 S CB 0.177 63.372 63.200 -0.007 0.000 1.459 167 S HN 1.178 nan 8.310 nan 0.000 0.444 168 I N 1.950 122.521 120.570 0.001 0.000 2.608 168 I HA 0.639 4.810 4.170 0.001 0.000 0.295 168 I C -1.599 174.531 176.117 0.022 0.000 1.049 168 I CA -0.639 60.667 61.300 0.009 0.000 1.063 168 I CB 2.049 40.056 38.000 0.010 0.000 1.248 168 I HN 0.620 nan 8.210 nan 0.000 0.424 169 Q N 6.134 125.949 119.800 0.024 0.000 2.482 169 Q HA 0.798 5.138 4.340 0.001 0.000 0.286 169 Q C -2.075 173.931 176.000 0.010 0.000 1.007 169 Q CA -1.116 54.700 55.803 0.021 0.000 0.801 169 Q CB 2.048 30.800 28.738 0.024 0.000 1.455 169 Q HN 0.674 nan 8.270 nan 0.000 0.398 170 A N 2.357 125.180 122.820 0.005 0.000 2.330 170 A HA 0.815 5.135 4.320 0.001 0.000 0.327 170 A C -1.080 176.494 177.584 -0.016 0.000 1.155 170 A CA -0.713 51.320 52.037 -0.007 0.000 0.803 170 A CB 0.882 19.881 19.000 -0.001 0.000 1.208 170 A HN 0.637 nan 8.150 nan 0.000 0.477 171 L N 1.767 122.972 121.223 -0.030 0.000 2.422 171 L HA 0.464 4.805 4.340 0.001 0.000 0.264 171 L C 0.695 177.552 176.870 -0.021 0.000 0.984 171 L CA -0.763 54.058 54.840 -0.032 0.000 0.819 171 L CB 2.484 44.497 42.059 -0.076 0.000 1.330 171 L HN 0.907 nan 8.230 nan 0.000 0.410 172 S N 1.478 117.175 115.700 -0.005 0.000 2.589 172 S HA 0.202 4.673 4.470 0.001 0.000 0.265 172 S C 0.994 175.598 174.600 0.007 0.000 1.342 172 S CA -0.394 57.805 58.200 -0.001 0.000 1.005 172 S CB 0.834 64.039 63.200 0.009 0.000 0.909 172 S HN 0.709 nan 8.310 nan 0.000 0.555 173 M N 0.614 120.216 119.600 0.004 0.000 2.229 173 M HA -0.088 4.393 4.480 0.001 0.000 0.264 173 M C 1.144 177.473 176.300 0.048 0.000 1.063 173 M CA 1.393 56.702 55.300 0.014 0.000 1.114 173 M CB -0.532 32.065 32.600 -0.004 0.000 1.387 173 M HN 0.669 nan 8.290 nan 0.000 0.420 174 D N 0.401 120.828 120.400 0.045 0.000 2.183 174 D HA -0.106 4.534 4.640 0.001 0.000 0.203 174 D C 1.467 177.818 176.300 0.086 0.000 0.969 174 D CA 1.072 55.110 54.000 0.063 0.000 0.842 174 D CB -0.216 40.613 40.800 0.049 0.000 0.957 174 D HN 0.437 nan 8.370 nan 0.000 0.484 175 E N 0.049 120.296 120.200 0.078 0.000 2.516 175 E HA -0.013 4.338 4.350 0.001 0.000 0.199 175 E C 1.791 178.492 176.600 0.167 0.000 1.069 175 E CA -0.042 56.422 56.400 0.107 0.000 0.876 175 E CB 0.044 29.787 29.700 0.073 0.000 0.843 175 E HN 0.315 nan 8.360 nan 0.000 0.530 176 L N 0.711 122.030 121.223 0.161 0.000 2.291 176 L HA -0.040 4.300 4.340 0.001 0.000 0.214 176 L C 1.051 178.141 176.870 0.366 0.000 1.120 176 L CA 0.159 55.153 54.840 0.257 0.000 0.799 176 L CB -0.158 42.036 42.059 0.226 0.000 0.925 176 L HN 0.043 nan 8.230 nan 0.000 0.446 177 E N 0.442 120.791 120.200 0.248 0.000 2.608 177 E HA 0.102 4.452 4.350 0.001 0.000 0.259 177 E C 1.124 177.812 176.600 0.146 0.000 0.951 177 E CA 1.194 57.702 56.400 0.181 0.000 0.945 177 E CB 0.261 30.032 29.700 0.119 0.000 0.916 177 E HN 0.311 nan 8.360 nan 0.000 0.477 178 G N 3.804 112.645 108.800 0.068 0.000 2.199 178 G HA2 -0.263 3.697 3.960 0.001 0.000 0.254 178 G HA3 -0.263 3.697 3.960 0.001 0.000 0.254 178 G C -0.036 174.757 174.900 -0.178 0.000 0.982 178 G CA 0.280 45.341 45.100 -0.065 0.000 0.632 178 G HN 0.678 nan 8.290 nan 0.000 0.529 179 H N 0.560 119.600 119.070 -0.050 0.000 2.467 179 H HA 0.566 5.123 4.556 0.001 0.000 0.331 179 H C -0.157 174.924 175.328 -0.411 0.000 1.120 179 H CA -0.089 55.822 56.048 -0.228 0.000 1.270 179 H CB 1.945 31.589 29.762 -0.197 0.000 1.466 179 H HN 0.345 nan 8.280 nan 0.000 0.504 180 E N 2.110 122.031 120.200 -0.465 0.000 2.179 180 E HA 0.358 4.709 4.350 0.001 0.000 0.275 180 E C -1.503 174.684 176.600 -0.687 0.000 0.945 180 E CA -0.443 55.713 56.400 -0.407 0.000 0.792 180 E CB 0.688 30.234 29.700 -0.257 0.000 1.125 180 E HN 0.254 nan 8.360 nan 0.000 0.397 181 F N 1.964 122.029 119.950 0.193 0.000 2.563 181 F HA 0.327 4.854 4.527 0.001 0.000 0.316 181 F C 0.803 176.760 175.800 0.262 0.000 1.076 181 F CA -0.771 57.344 58.000 0.192 0.000 0.921 181 F CB 1.925 41.030 39.000 0.175 0.000 1.209 181 F HN 0.473 nan 8.300 nan 0.000 0.462 182 D N 0.939 121.557 120.400 0.364 0.000 2.301 182 D HA 0.097 4.737 4.640 0.001 0.000 0.206 182 D C -0.172 176.286 176.300 0.264 0.000 0.979 182 D CA 0.996 55.170 54.000 0.289 0.000 0.874 182 D CB 0.844 41.755 40.800 0.186 0.000 0.968 182 D HN 0.202 nan 8.370 nan 0.000 0.510 183 L N 0.790 122.156 121.223 0.239 0.000 2.505 183 L HA 0.409 4.750 4.340 0.001 0.000 0.266 183 L C -1.801 175.173 176.870 0.172 0.000 0.954 183 L CA -0.519 54.431 54.840 0.183 0.000 0.852 183 L CB 2.178 44.284 42.059 0.077 0.000 1.282 183 L HN -0.231 nan 8.230 nan 0.000 0.403 184 I N 6.026 126.716 120.570 0.201 0.000 2.406 184 I HA 0.476 4.647 4.170 0.001 0.000 0.290 184 I C -0.685 175.573 176.117 0.235 0.000 0.999 184 I CA -0.521 60.877 61.300 0.164 0.000 1.124 184 I CB 1.834 39.982 38.000 0.246 0.000 1.289 184 I HN 0.502 nan 8.210 nan 0.000 0.441 185 I N 5.223 125.854 120.570 0.101 0.000 2.389 185 I HA 0.237 4.407 4.170 0.001 0.000 0.288 185 I C -0.235 175.827 176.117 -0.093 0.000 0.999 185 I CA -0.570 60.789 61.300 0.098 0.000 1.129 185 I CB 1.601 39.627 38.000 0.044 0.000 1.288 185 I HN 0.505 nan 8.210 nan 0.000 0.444 186 N N 5.319 123.871 118.700 -0.247 0.000 2.406 186 N HA 0.400 5.140 4.740 0.001 0.000 0.251 186 N C 0.002 175.392 175.510 -0.200 0.000 1.069 186 N CA -0.111 52.647 53.050 -0.487 0.000 0.947 186 N CB 1.224 39.063 38.487 -1.079 0.000 1.111 186 N HN 0.712 nan 8.380 nan 0.000 0.497 187 A N 2.722 125.443 122.820 -0.165 0.000 2.793 187 A HA 0.240 4.560 4.320 0.001 0.000 0.301 187 A C 0.282 177.804 177.584 -0.104 0.000 1.172 187 A CA -0.430 51.554 52.037 -0.087 0.000 0.973 187 A CB -0.609 18.351 19.000 -0.065 0.000 1.164 187 A HN 0.636 nan 8.150 nan 0.000 0.542 188 T N -2.546 111.919 114.554 -0.148 0.000 2.940 188 T HA 0.482 4.833 4.350 0.001 0.000 0.288 188 T C 0.552 175.159 174.700 -0.156 0.000 1.033 188 T CA 0.142 62.152 62.100 -0.150 0.000 1.033 188 T CB 1.552 70.311 68.868 -0.182 0.000 1.079 188 T HN 0.515 nan 8.240 nan 0.000 0.496 189 S N 0.141 115.747 115.700 -0.158 0.000 2.602 189 S HA 0.137 4.607 4.470 0.001 0.000 0.246 189 S C 1.589 176.031 174.600 -0.264 0.000 1.009 189 S CA -0.121 57.957 58.200 -0.204 0.000 1.052 189 S CB -0.910 62.202 63.200 -0.146 0.000 0.778 189 S HN 0.831 nan 8.310 nan 0.000 0.455 190 S N 1.033 116.577 115.700 -0.260 0.000 2.406 190 S HA 0.039 4.509 4.470 0.001 0.000 0.228 190 S C 1.948 176.363 174.600 -0.309 0.000 1.020 190 S CA 0.789 58.846 58.200 -0.239 0.000 0.965 190 S CB -1.116 61.969 63.200 -0.192 0.000 0.798 190 S HN 0.618 nan 8.310 nan 0.000 0.488 191 G N 1.619 110.118 108.800 -0.501 0.000 2.422 191 G HA2 -0.026 3.935 3.960 0.001 0.000 0.218 191 G HA3 -0.026 3.935 3.960 0.001 0.000 0.218 191 G C 1.304 175.840 174.900 -0.605 0.000 1.140 191 G CA 0.582 45.340 45.100 -0.570 0.000 0.775 191 G HN 0.537 nan 8.290 nan 0.000 0.545 192 I N 1.656 121.750 120.570 -0.793 0.000 2.493 192 I HA -0.131 4.039 4.170 0.001 0.000 0.254 192 I C 2.432 178.463 176.117 -0.144 0.000 1.160 192 I CA 1.538 62.628 61.300 -0.350 0.000 1.445 192 I CB 0.119 37.973 38.000 -0.243 0.000 1.086 192 I HN 0.286 nan 8.210 nan 0.000 0.433 193 S N -0.419 115.186 115.700 -0.158 0.000 2.605 193 S HA 0.269 4.739 4.470 0.001 0.000 0.217 193 S C 1.420 175.980 174.600 -0.067 0.000 0.958 193 S CA 0.221 58.368 58.200 -0.088 0.000 0.919 193 S CB 0.420 63.570 63.200 -0.084 0.000 0.780 193 S HN 0.666 nan 8.310 nan 0.000 0.507 194 G N 0.909 109.665 108.800 -0.073 0.000 2.159 194 G HA2 -0.198 3.763 3.960 0.001 0.000 0.256 194 G HA3 -0.198 3.763 3.960 0.001 0.000 0.256 194 G C -0.338 174.541 174.900 -0.036 0.000 0.977 194 G CA 0.174 45.256 45.100 -0.030 0.000 0.652 194 G HN 0.561 nan 8.290 nan 0.000 0.531 195 D N 0.252 120.608 120.400 -0.074 0.000 2.340 195 D HA 0.671 5.312 4.640 0.001 0.000 0.251 195 D C 1.049 177.296 176.300 -0.089 0.000 1.080 195 D CA 0.351 54.306 54.000 -0.076 0.000 0.971 195 D CB 1.638 42.384 40.800 -0.090 0.000 1.137 195 D HN 0.649 nan 8.370 nan 0.000 0.475 196 I N -2.489 118.016 120.570 -0.109 0.000 2.785 196 I HA 0.502 4.673 4.170 0.001 0.000 0.302 196 I C -2.678 173.314 176.117 -0.207 0.000 1.069 196 I CA -2.289 58.916 61.300 -0.158 0.000 1.045 196 I CB 2.015 39.858 38.000 -0.262 0.000 1.236 196 I HN 0.007 nan 8.210 nan 0.000 0.429 197 P HA 0.162 nan 4.420 nan 0.000 0.271 197 P C -0.172 176.973 177.300 -0.258 0.000 1.216 197 P CA -0.297 62.671 63.100 -0.219 0.000 0.776 197 P CB 1.225 32.790 31.700 -0.225 0.000 0.881 198 A N 4.140 126.862 122.820 -0.164 0.000 3.117 198 A HA 0.278 4.599 4.320 0.001 0.000 0.255 198 A C 0.970 178.517 177.584 -0.063 0.000 1.583 198 A CA -0.636 51.333 52.037 -0.114 0.000 1.234 198 A CB -1.650 17.317 19.000 -0.055 0.000 1.076 198 A HN 0.621 nan 8.150 nan 0.000 0.653 199 I N -2.739 117.771 120.570 -0.101 0.000 2.662 199 I HA 0.501 4.672 4.170 0.001 0.000 0.291 199 I C -2.529 173.689 176.117 0.169 0.000 1.046 199 I CA -2.388 58.924 61.300 0.020 0.000 1.361 199 I CB 0.244 38.258 38.000 0.023 0.000 1.429 199 I HN 0.008 nan 8.210 nan 0.000 0.558 200 P HA 0.155 nan 4.420 nan 0.000 0.271 200 P C 0.279 177.823 177.300 0.406 0.000 1.216 200 P CA -0.123 63.142 63.100 0.274 0.000 0.771 200 P CB 1.069 32.895 31.700 0.209 0.000 0.864 201 S N 1.647 117.571 115.700 0.374 0.000 2.402 201 S HA -0.175 4.296 4.470 0.001 0.000 0.233 201 S C 1.810 176.457 174.600 0.079 0.000 1.030 201 S CA 1.864 60.159 58.200 0.159 0.000 1.003 201 S CB -0.799 62.407 63.200 0.009 0.000 0.813 201 S HN 0.716 nan 8.310 nan 0.000 0.477 202 S N 1.753 117.525 115.700 0.121 0.000 2.500 202 S HA 0.042 4.513 4.470 0.001 0.000 0.239 202 S C 1.580 176.276 174.600 0.161 0.000 0.989 202 S CA 0.571 58.834 58.200 0.105 0.000 0.951 202 S CB -0.671 62.587 63.200 0.097 0.000 0.759 202 S HN 0.462 nan 8.310 nan 0.000 0.523 203 L N 0.596 121.961 121.223 0.236 0.000 2.275 203 L HA 0.105 4.446 4.340 0.001 0.000 0.215 203 L C 0.540 177.600 176.870 0.316 0.000 1.119 203 L CA 0.388 55.423 54.840 0.324 0.000 0.790 203 L CB -0.473 41.825 42.059 0.398 0.000 0.919 203 L HN 0.333 nan 8.230 nan 0.000 0.443 204 I N 0.665 121.333 120.570 0.163 0.000 2.441 204 I HA 0.119 4.289 4.170 0.001 0.000 0.287 204 I C 0.080 176.236 176.117 0.065 0.000 1.049 204 I CA 0.205 61.518 61.300 0.022 0.000 1.381 204 I CB 0.203 38.125 38.000 -0.131 0.000 1.409 204 I HN 0.230 nan 8.210 nan 0.000 0.523 205 H N 5.203 124.270 119.070 -0.005 0.000 2.946 205 H HA 0.489 5.045 4.556 0.001 0.000 0.365 205 H C -2.543 172.758 175.328 -0.045 0.000 1.197 205 H CA -1.858 54.176 56.048 -0.023 0.000 1.131 205 H CB 0.666 30.425 29.762 -0.004 0.000 1.849 205 H HN 0.136 nan 8.280 nan 0.000 0.555 206 P HA -0.050 nan 4.420 nan 0.000 0.219 206 P C 1.290 178.527 177.300 -0.105 0.000 1.146 206 P CA 1.956 65.022 63.100 -0.057 0.000 0.808 206 P CB 0.016 31.705 31.700 -0.018 0.000 0.779 207 G N -1.489 107.286 108.800 -0.041 0.000 3.042 207 G HA2 0.075 4.035 3.960 0.001 0.000 0.212 207 G HA3 0.075 4.035 3.960 0.001 0.000 0.212 207 G C 0.474 175.231 174.900 -0.238 0.000 1.166 207 G CA -0.233 44.810 45.100 -0.094 0.000 0.767 207 G HN 0.262 nan 8.290 nan 0.000 0.546 208 I N 0.332 120.652 120.570 -0.416 0.000 2.779 208 I HA 0.337 4.508 4.170 0.001 0.000 0.285 208 I C -0.562 175.351 176.117 -0.340 0.000 1.134 208 I CA -0.812 60.262 61.300 -0.377 0.000 1.398 208 I CB 0.852 38.492 38.000 -0.601 0.000 1.404 208 I HN 0.033 nan 8.210 nan 0.000 0.587 209 Y N 4.494 124.673 120.300 -0.201 0.000 2.360 209 Y HA 0.404 4.954 4.550 0.001 0.000 0.337 209 Y C -0.157 175.725 175.900 -0.030 0.000 1.039 209 Y CA -0.572 57.358 58.100 -0.282 0.000 1.109 209 Y CB 1.517 39.659 38.460 -0.530 0.000 1.201 209 Y HN 0.386 nan 8.280 nan 0.000 0.458 210 C N 3.387 122.831 119.300 0.240 0.000 2.369 210 C HA 0.493 4.953 4.460 0.001 0.000 0.322 210 C C -1.102 174.221 174.990 0.556 0.000 1.258 210 C CA -1.277 57.959 59.018 0.363 0.000 1.487 210 C CB -0.089 27.761 27.740 0.184 0.000 2.165 210 C HN 0.780 nan 8.230 nan 0.000 0.483 211 Y N 1.973 122.549 120.300 0.459 0.000 2.373 211 Y HA 0.522 5.073 4.550 0.001 0.000 0.336 211 Y C -0.664 175.423 175.900 0.312 0.000 0.979 211 Y CA -0.203 58.119 58.100 0.369 0.000 1.080 211 Y CB 0.920 39.559 38.460 0.297 0.000 1.190 211 Y HN 0.684 nan 8.280 nan 0.000 0.446 212 D N 5.533 125.940 120.400 0.011 0.000 2.308 212 D HA 0.253 4.894 4.640 0.001 0.000 0.242 212 D C 0.527 176.836 176.300 0.014 0.000 1.059 212 D CA -0.283 53.782 54.000 0.108 0.000 0.830 212 D CB 1.595 42.545 40.800 0.251 0.000 1.161 212 D HN 0.806 nan 8.370 nan 0.000 0.494 213 M N 2.341 122.042 119.600 0.168 0.000 2.296 213 M HA -0.038 4.443 4.480 0.001 0.000 0.265 213 M C 0.847 177.274 176.300 0.212 0.000 1.064 213 M CA 0.571 55.992 55.300 0.202 0.000 1.109 213 M CB 0.009 32.712 32.600 0.172 0.000 1.396 213 M HN 0.345 nan 8.290 nan 0.000 0.430 214 F N 1.250 121.242 119.950 0.071 0.000 2.444 214 F HA 0.238 4.766 4.527 0.001 0.000 0.331 214 F C -0.172 175.756 175.800 0.213 0.000 1.167 214 F CA -0.947 57.130 58.000 0.130 0.000 1.262 214 F CB 0.390 39.428 39.000 0.063 0.000 1.196 214 F HN 0.081 nan 8.300 nan 0.000 0.583 215 Y N 1.862 121.654 120.300 -0.846 0.000 2.609 215 Y HA 0.604 5.155 4.550 0.001 0.000 0.336 215 Y C -1.571 173.779 175.900 -0.917 0.000 1.129 215 Y CA -1.481 56.222 58.100 -0.660 0.000 1.040 215 Y CB 0.590 38.852 38.460 -0.330 0.000 1.310 215 Y HN 0.784 nan 8.280 nan 0.000 0.460 216 Q N 0.533 119.906 119.800 -0.710 0.000 2.832 216 Q HA 0.401 4.742 4.340 0.001 0.000 0.322 216 Q C -1.811 173.996 176.000 -0.322 0.000 0.842 216 Q CA -1.401 54.026 55.803 -0.627 0.000 0.780 216 Q CB 1.889 30.369 28.738 -0.431 0.000 1.411 216 Q HN 0.717 nan 8.270 nan 0.000 0.490 217 K N 0.466 120.719 120.400 -0.245 0.000 2.412 217 K HA 0.433 4.754 4.320 0.001 0.000 0.284 217 K C 0.274 176.817 176.600 -0.096 0.000 1.046 217 K CA 1.417 57.617 56.287 -0.144 0.000 0.999 217 K CB -0.201 32.221 32.500 -0.130 0.000 0.941 217 K HN 0.876 nan 8.250 nan 0.000 0.474 218 G N 3.260 112.021 108.800 -0.065 0.000 2.693 218 G HA2 -0.277 3.683 3.960 0.001 0.000 0.226 218 G HA3 -0.277 3.683 3.960 0.001 0.000 0.226 218 G C -1.136 173.747 174.900 -0.027 0.000 1.354 218 G CA -0.588 44.490 45.100 -0.038 0.000 0.873 218 G HN 0.635 nan 8.290 nan 0.000 0.562 219 K N 1.098 121.497 120.400 -0.002 0.000 2.350 219 K HA 0.456 4.777 4.320 0.001 0.000 0.279 219 K C 1.207 177.841 176.600 0.057 0.000 1.027 219 K CA 0.473 56.774 56.287 0.023 0.000 0.969 219 K CB 0.554 33.072 32.500 0.030 0.000 0.954 219 K HN 0.883 nan 8.250 nan 0.000 0.474 220 T N 0.068 114.681 114.554 0.099 0.000 2.860 220 T HA 0.086 4.436 4.350 0.001 0.000 0.299 220 T C -1.806 173.016 174.700 0.203 0.000 1.045 220 T CA -1.601 60.628 62.100 0.215 0.000 1.071 220 T CB 0.792 69.867 68.868 0.345 0.000 0.985 220 T HN 0.266 nan 8.240 nan 0.000 0.537 221 P HA -0.053 nan 4.420 nan 0.000 0.216 221 P C 1.180 178.603 177.300 0.205 0.000 1.150 221 P CA 0.693 63.890 63.100 0.162 0.000 0.837 221 P CB -0.117 31.644 31.700 0.102 0.000 0.786 222 F N 0.073 120.079 119.950 0.092 0.000 2.113 222 F HA -0.101 4.427 4.527 0.001 0.000 0.297 222 F C 1.885 177.805 175.800 0.201 0.000 1.103 222 F CA 1.426 59.481 58.000 0.091 0.000 1.248 222 F CB -0.883 38.143 39.000 0.044 0.000 0.999 222 F HN -0.261 nan 8.300 nan 0.000 0.475 223 L N -0.166 121.093 121.223 0.059 0.000 2.156 223 L HA -0.073 4.268 4.340 0.001 0.000 0.208 223 L C 2.770 179.631 176.870 -0.015 0.000 1.095 223 L CA 0.850 55.659 54.840 -0.053 0.000 0.770 223 L CB -1.173 40.920 42.059 0.057 0.000 0.914 223 L HN 0.238 nan 8.230 nan 0.000 0.439 224 A N -0.182 122.672 122.820 0.056 0.000 1.908 224 A HA -0.285 4.035 4.320 0.001 0.000 0.218 224 A C 2.029 179.655 177.584 0.070 0.000 1.181 224 A CA 1.741 53.812 52.037 0.055 0.000 0.627 224 A CB -1.017 18.030 19.000 0.078 0.000 0.818 224 A HN 0.638 nan 8.150 nan 0.000 0.445 225 W N 0.053 121.288 121.300 -0.109 0.000 2.379 225 W HA -0.217 4.443 4.660 0.001 0.000 0.307 225 W C 2.311 178.727 176.519 -0.170 0.000 1.200 225 W CA 1.889 59.165 57.345 -0.115 0.000 1.297 225 W CB -0.530 28.878 29.460 -0.087 0.000 1.140 225 W HN 0.357 nan 8.180 nan 0.000 0.507 226 C N 0.713 120.013 119.300 0.001 0.000 2.413 226 C HA -0.193 4.268 4.460 0.001 0.000 0.276 226 C C 2.432 177.290 174.990 -0.219 0.000 1.248 226 C CA 1.687 60.590 59.018 -0.192 0.000 1.742 226 C CB -1.311 26.282 27.740 -0.244 0.000 2.017 226 C HN 0.428 nan 8.230 nan 0.000 0.481 227 E N 0.271 120.383 120.200 -0.146 0.000 2.072 227 E HA -0.236 4.114 4.350 0.001 0.000 0.191 227 E C 2.233 178.746 176.600 -0.146 0.000 0.985 227 E CA 1.086 57.414 56.400 -0.120 0.000 0.801 227 E CB -0.253 29.405 29.700 -0.070 0.000 0.750 227 E HN 0.664 nan 8.360 nan 0.000 0.452 228 Q N 0.278 119.980 119.800 -0.164 0.000 2.197 228 Q HA -0.150 4.191 4.340 0.001 0.000 0.207 228 Q C 1.732 177.588 176.000 -0.240 0.000 0.984 228 Q CA 1.228 56.923 55.803 -0.181 0.000 0.869 228 Q CB -0.031 28.600 28.738 -0.178 0.000 0.906 228 Q HN 0.111 nan 8.270 nan 0.000 0.426 229 R N -1.463 118.828 120.500 -0.348 0.000 2.317 229 R HA 0.111 4.452 4.340 0.001 0.000 0.208 229 R C 0.804 176.963 176.300 -0.236 0.000 0.914 229 R CA 0.545 56.428 56.100 -0.361 0.000 1.060 229 R CB 0.804 30.734 30.300 -0.615 0.000 1.015 229 R HN 0.353 nan 8.270 nan 0.000 0.498 230 G N -0.036 108.651 108.800 -0.188 0.000 2.205 230 G HA2 -0.243 3.718 3.960 0.001 0.000 0.180 230 G HA3 -0.243 3.718 3.960 0.001 0.000 0.180 230 G C 0.080 174.897 174.900 -0.138 0.000 1.004 230 G CA -0.059 44.959 45.100 -0.138 0.000 0.670 230 G HN 0.255 nan 8.290 nan 0.000 0.496 231 S N 0.461 116.066 115.700 -0.157 0.000 2.533 231 S HA 0.518 4.988 4.470 0.001 0.000 0.282 231 S C 1.239 175.766 174.600 -0.121 0.000 1.304 231 S CA 0.333 58.441 58.200 -0.153 0.000 1.063 231 S CB 0.682 63.800 63.200 -0.137 0.000 0.881 231 S HN 0.231 nan 8.310 nan 0.000 0.493 232 K N 3.592 123.911 120.400 -0.136 0.000 2.374 232 K HA 0.208 4.529 4.320 0.001 0.000 0.202 232 K C -0.163 176.381 176.600 -0.093 0.000 1.040 232 K CA 0.190 56.415 56.287 -0.103 0.000 1.085 232 K CB 0.434 32.873 32.500 -0.102 0.000 0.873 232 K HN 0.531 nan 8.250 nan 0.000 0.539 233 R N 1.801 122.215 120.500 -0.143 0.000 2.352 233 R HA 0.333 4.673 4.340 0.001 0.000 0.304 233 R C -0.729 175.633 176.300 0.103 0.000 1.104 233 R CA -0.274 55.756 56.100 -0.117 0.000 0.991 233 R CB 0.785 30.721 30.300 -0.606 0.000 1.140 233 R HN -0.051 nan 8.270 nan 0.000 0.540 234 N N 1.467 120.332 118.700 0.275 0.000 2.310 234 N HA 0.592 5.332 4.740 0.001 0.000 0.292 234 N C -1.454 174.203 175.510 0.246 0.000 1.049 234 N CA -0.624 52.582 53.050 0.259 0.000 0.849 234 N CB 2.492 41.036 38.487 0.096 0.000 1.532 234 N HN 0.514 nan 8.380 nan 0.000 0.479 235 A N 0.990 123.906 122.820 0.161 0.000 2.455 235 A HA 0.511 4.832 4.320 0.001 0.000 0.300 235 A C -0.756 176.616 177.584 -0.354 0.000 1.040 235 A CA -0.777 51.178 52.037 -0.137 0.000 0.697 235 A CB 1.323 20.119 19.000 -0.341 0.000 1.265 235 A HN 0.680 nan 8.150 nan 0.000 0.407 236 D N 0.875 121.102 120.400 -0.289 0.000 2.478 236 D HA 0.457 5.097 4.640 0.001 0.000 0.274 236 D C 1.079 177.120 176.300 -0.432 0.000 1.234 236 D CA 0.200 54.032 54.000 -0.280 0.000 1.069 236 D CB 0.421 41.176 40.800 -0.075 0.000 1.113 236 D HN 0.484 nan 8.370 nan 0.000 0.571 237 G N -1.086 107.573 108.800 -0.234 0.000 3.141 237 G HA2 0.046 4.006 3.960 0.001 0.000 0.218 237 G HA3 0.046 4.006 3.960 0.001 0.000 0.218 237 G C 1.408 176.152 174.900 -0.260 0.000 1.170 237 G CA -0.236 44.761 45.100 -0.172 0.000 0.769 237 G HN 0.383 nan 8.290 nan 0.000 0.546 238 L N 0.619 121.636 121.223 -0.343 0.000 2.043 238 L HA -0.100 4.240 4.340 0.001 0.000 0.212 238 L C 3.035 179.782 176.870 -0.205 0.000 1.075 238 L CA 1.509 56.102 54.840 -0.411 0.000 0.752 238 L CB -0.412 41.505 42.059 -0.237 0.000 0.891 238 L HN 0.351 nan 8.230 nan 0.000 0.432 239 G N -0.801 107.942 108.800 -0.096 0.000 2.408 239 G HA2 -0.299 3.661 3.960 0.001 0.000 0.217 239 G HA3 -0.299 3.661 3.960 0.001 0.000 0.217 239 G C 1.622 176.526 174.900 0.008 0.000 1.150 239 G CA 0.728 45.811 45.100 -0.027 0.000 0.776 239 G HN 0.286 nan 8.290 nan 0.000 0.542 240 M N -0.223 119.408 119.600 0.052 0.000 2.117 240 M HA 0.009 4.490 4.480 0.001 0.000 0.262 240 M C 2.364 178.673 176.300 0.015 0.000 1.065 240 M CA 1.335 56.668 55.300 0.055 0.000 1.114 240 M CB -0.138 32.536 32.600 0.123 0.000 1.361 240 M HN 0.224 nan 8.290 nan 0.000 0.408 241 L N 0.277 121.469 121.223 -0.052 0.000 2.012 241 L HA -0.144 4.196 4.340 0.001 0.000 0.210 241 L C 2.105 178.973 176.870 -0.003 0.000 1.073 241 L CA 1.715 56.519 54.840 -0.059 0.000 0.748 241 L CB -0.751 41.170 42.059 -0.229 0.000 0.891 241 L HN 0.210 nan 8.230 nan 0.000 0.431 242 V N -0.082 119.821 119.914 -0.018 0.000 2.358 242 V HA -0.228 3.892 4.120 0.001 0.000 0.246 242 V C 2.767 178.943 176.094 0.136 0.000 1.047 242 V CA 1.508 63.838 62.300 0.049 0.000 1.035 242 V CB -1.415 30.426 31.823 0.030 0.000 0.658 242 V HN 0.597 nan 8.190 nan 0.000 0.452 243 A N 1.103 123.980 122.820 0.095 0.000 1.877 243 A HA -0.276 4.045 4.320 0.001 0.000 0.216 243 A C 2.221 179.923 177.584 0.196 0.000 1.186 243 A CA 2.051 54.169 52.037 0.135 0.000 0.620 243 A CB -0.558 18.500 19.000 0.096 0.000 0.822 243 A HN 0.699 nan 8.150 nan 0.000 0.443 244 Q N 0.237 120.115 119.800 0.131 0.000 2.124 244 Q HA 0.044 4.385 4.340 0.001 0.000 0.202 244 Q C 1.839 177.948 176.000 0.183 0.000 0.977 244 Q CA 2.251 58.135 55.803 0.135 0.000 0.850 244 Q CB -1.034 27.763 28.738 0.099 0.000 0.901 244 Q HN 0.474 nan 8.270 nan 0.000 0.429 245 A N 1.257 124.200 122.820 0.205 0.000 1.877 245 A HA 0.035 4.356 4.320 0.001 0.000 0.216 245 A C 2.466 180.209 177.584 0.265 0.000 1.186 245 A CA 2.103 54.304 52.037 0.273 0.000 0.620 245 A CB -1.308 17.759 19.000 0.112 0.000 0.822 245 A HN 0.622 nan 8.150 nan 0.000 0.443 246 A N -1.083 121.804 122.820 0.112 0.000 1.908 246 A HA -0.218 4.103 4.320 0.001 0.000 0.218 246 A C 2.046 179.475 177.584 -0.258 0.000 1.181 246 A CA 1.609 53.425 52.037 -0.368 0.000 0.627 246 A CB -0.987 17.727 19.000 -0.477 0.000 0.818 246 A HN 0.705 nan 8.150 nan 0.000 0.445 247 H N -0.768 118.260 119.070 -0.069 0.000 2.423 247 H HA 0.014 4.571 4.556 0.001 0.000 0.297 247 H C 2.523 177.785 175.328 -0.110 0.000 1.075 247 H CA 1.190 57.196 56.048 -0.071 0.000 1.342 247 H CB -0.163 29.565 29.762 -0.057 0.000 1.395 247 H HN 0.561 nan 8.280 nan 0.000 0.530 248 A N 0.997 123.795 122.820 -0.037 0.000 1.898 248 A HA -0.172 4.149 4.320 0.001 0.000 0.216 248 A C 2.200 179.508 177.584 -0.460 0.000 1.181 248 A CA 0.982 52.781 52.037 -0.396 0.000 0.620 248 A CB -0.960 17.801 19.000 -0.398 0.000 0.819 248 A HN 0.318 nan 8.150 nan 0.000 0.442 249 F N 0.163 120.033 119.950 -0.133 0.000 2.161 249 F HA -0.162 4.365 4.527 0.001 0.000 0.300 249 F C 1.874 177.649 175.800 -0.041 0.000 1.089 249 F CA 1.657 59.684 58.000 0.044 0.000 1.282 249 F CB -0.165 38.810 39.000 -0.041 0.000 1.010 249 F HN 0.243 nan 8.300 nan 0.000 0.485 250 L N -0.123 121.139 121.223 0.065 0.000 2.046 250 L HA -0.133 4.208 4.340 0.001 0.000 0.208 250 L C 2.146 178.996 176.870 -0.033 0.000 1.077 250 L CA 1.667 56.508 54.840 0.003 0.000 0.747 250 L CB -1.126 40.875 42.059 -0.097 0.000 0.896 250 L HN 0.281 nan 8.230 nan 0.000 0.432 251 L N -1.391 119.761 121.223 -0.118 0.000 2.017 251 L HA -0.176 4.164 4.340 0.001 0.000 0.208 251 L C 2.129 178.981 176.870 -0.030 0.000 1.073 251 L CA 1.833 56.603 54.840 -0.117 0.000 0.745 251 L CB -0.797 41.118 42.059 -0.240 0.000 0.894 251 L HN 0.363 nan 8.230 nan 0.000 0.432 252 W N -0.975 120.253 121.300 -0.120 0.000 2.476 252 W HA -0.002 4.658 4.660 0.001 0.000 0.281 252 W C 2.107 178.305 176.519 -0.535 0.000 1.230 252 W CA 0.818 57.974 57.345 -0.315 0.000 1.287 252 W CB -0.564 28.616 29.460 -0.466 0.000 1.108 252 W HN 0.378 nan 8.180 nan 0.000 0.567 253 H N -2.083 116.981 119.070 -0.010 0.000 3.360 253 H HA 0.261 4.817 4.556 0.001 0.000 0.262 253 H C 1.835 177.150 175.328 -0.021 0.000 1.149 253 H CA 0.765 56.745 56.048 -0.113 0.000 1.181 253 H CB 0.771 30.248 29.762 -0.473 0.000 1.564 253 H HN 0.106 nan 8.280 nan 0.000 0.565 254 G N 1.375 110.231 108.800 0.093 0.000 2.159 254 G HA2 -0.246 3.714 3.960 0.001 0.000 0.256 254 G HA3 -0.246 3.714 3.960 0.001 0.000 0.256 254 G C 0.004 174.945 174.900 0.067 0.000 0.977 254 G CA 0.528 45.670 45.100 0.071 0.000 0.652 254 G HN 0.393 nan 8.290 nan 0.000 0.531 255 V N 0.005 119.982 119.914 0.105 0.000 2.808 255 V HA 0.766 4.886 4.120 0.001 0.000 0.308 255 V C -0.525 175.591 176.094 0.038 0.000 1.099 255 V CA -1.033 61.305 62.300 0.065 0.000 0.920 255 V CB 1.855 33.724 31.823 0.077 0.000 1.014 255 V HN 0.766 nan 8.190 nan 0.000 0.425 256 L N 9.975 131.138 121.223 -0.101 0.000 2.281 256 L HA 0.638 4.979 4.340 0.001 0.000 0.285 256 L C -1.976 174.681 176.870 -0.356 0.000 1.074 256 L CA -0.903 53.780 54.840 -0.262 0.000 0.817 256 L CB 1.101 42.980 42.059 -0.300 0.000 1.168 256 L HN 0.593 nan 8.230 nan 0.000 0.434 257 P HA 0.129 nan 4.420 nan 0.000 0.275 257 P C -1.276 175.705 177.300 -0.532 0.000 1.266 257 P CA -0.476 62.184 63.100 -0.734 0.000 0.793 257 P CB 0.513 31.335 31.700 -1.463 0.000 1.074 258 D N -0.226 119.970 120.400 -0.340 0.000 2.313 258 D HA 0.086 4.727 4.640 0.001 0.000 0.239 258 D C 1.208 177.459 176.300 -0.082 0.000 1.142 258 D CA -0.501 53.394 54.000 -0.174 0.000 0.847 258 D CB 0.831 41.568 40.800 -0.106 0.000 1.082 258 D HN 0.078 nan 8.370 nan 0.000 0.480 259 V N 2.066 121.942 119.914 -0.063 0.000 2.719 259 V HA -0.050 4.071 4.120 0.001 0.000 0.252 259 V C 1.687 177.798 176.094 0.028 0.000 1.065 259 V CA 0.851 63.170 62.300 0.031 0.000 1.086 259 V CB -0.324 31.507 31.823 0.013 0.000 0.700 259 V HN 0.372 nan 8.190 nan 0.000 0.467 260 E N 1.581 121.781 120.200 -0.001 0.000 2.031 260 E HA -0.087 4.264 4.350 0.001 0.000 0.193 260 E C 0.286 176.889 176.600 0.006 0.000 0.994 260 E CA 1.947 58.346 56.400 -0.000 0.000 0.800 260 E CB -1.721 27.973 29.700 -0.009 0.000 0.752 260 E HN 0.576 nan 8.360 nan 0.000 0.447 261 P HA -0.062 nan 4.420 nan 0.000 0.220 261 P C 1.770 179.080 177.300 0.018 0.000 1.148 261 P CA 0.854 63.958 63.100 0.008 0.000 0.803 261 P CB -0.025 31.674 31.700 -0.002 0.000 0.782 262 V N 0.014 119.938 119.914 0.017 0.000 2.379 262 V HA -0.173 3.947 4.120 0.001 0.000 0.245 262 V C 2.593 178.711 176.094 0.041 0.000 1.044 262 V CA 1.290 63.598 62.300 0.014 0.000 1.036 262 V CB -1.068 30.724 31.823 -0.051 0.000 0.664 262 V HN -0.013 nan 8.190 nan 0.000 0.453 263 I N -0.103 120.481 120.570 0.023 0.000 2.208 263 I HA -0.302 3.868 4.170 0.001 0.000 0.245 263 I C 2.592 178.718 176.117 0.015 0.000 1.097 263 I CA 1.795 63.101 61.300 0.010 0.000 1.363 263 I CB -0.390 37.609 38.000 -0.001 0.000 1.051 263 I HN 0.275 nan 8.210 nan 0.000 0.413 264 K N 0.132 120.542 120.400 0.018 0.000 2.057 264 K HA -0.248 4.072 4.320 0.001 0.000 0.207 264 K C 2.185 178.799 176.600 0.024 0.000 1.049 264 K CA 1.409 57.705 56.287 0.016 0.000 0.931 264 K CB -0.206 32.302 32.500 0.013 0.000 0.714 264 K HN 0.326 nan 8.250 nan 0.000 0.440 265 Q N 0.935 120.762 119.800 0.046 0.000 2.050 265 Q HA -0.146 4.194 4.340 0.001 0.000 0.202 265 Q C 2.055 178.075 176.000 0.034 0.000 0.980 265 Q CA 1.309 57.148 55.803 0.060 0.000 0.840 265 Q CB 0.022 28.840 28.738 0.132 0.000 0.898 265 Q HN 0.286 nan 8.270 nan 0.000 0.424 266 L N 0.158 121.409 121.223 0.047 0.000 2.093 266 L HA -0.179 4.162 4.340 0.001 0.000 0.208 266 L C 2.576 179.447 176.870 0.002 0.000 1.085 266 L CA 1.047 55.894 54.840 0.011 0.000 0.755 266 L CB -0.280 41.805 42.059 0.043 0.000 0.904 266 L HN 0.314 nan 8.230 nan 0.000 0.435 267 Q N 0.639 120.442 119.800 0.005 0.000 2.119 267 Q HA -0.215 4.125 4.340 0.001 0.000 0.201 267 Q C 1.920 177.915 176.000 -0.008 0.000 0.972 267 Q CA 1.600 57.402 55.803 -0.002 0.000 0.847 267 Q CB 0.038 28.773 28.738 -0.005 0.000 0.903 267 Q HN 0.447 nan 8.270 nan 0.000 0.433 268 E N -0.141 120.054 120.200 -0.007 0.000 2.106 268 E HA -0.183 4.167 4.350 0.001 0.000 0.192 268 E C 1.909 178.494 176.600 -0.024 0.000 0.984 268 E CA 1.247 57.639 56.400 -0.012 0.000 0.806 268 E CB 0.004 29.700 29.700 -0.007 0.000 0.750 268 E HN 0.502 nan 8.360 nan 0.000 0.458 269 E N 0.448 120.626 120.200 -0.036 0.000 2.072 269 E HA -0.080 4.270 4.350 0.001 0.000 0.190 269 E C 1.808 178.375 176.600 -0.055 0.000 0.982 269 E CA 0.604 56.969 56.400 -0.058 0.000 0.803 269 E CB 0.103 29.745 29.700 -0.097 0.000 0.755 269 E HN 0.200 nan 8.360 nan 0.000 0.453 270 L N 0.960 122.158 121.223 -0.043 0.000 2.599 270 L HA 0.056 4.397 4.340 0.001 0.000 0.230 270 L C 0.863 177.708 176.870 -0.041 0.000 1.141 270 L CA -0.222 54.590 54.840 -0.046 0.000 0.877 270 L CB 0.046 42.098 42.059 -0.012 0.000 1.009 270 L HN 0.043 nan 8.230 nan 0.000 0.447 271 S N 0.000 115.681 115.700 -0.032 0.000 2.498 271 S HA 0.000 4.471 4.470 0.001 0.000 0.327 271 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 271 S CB 0.000 63.190 63.200 -0.018 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517