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 2hej_1_A DATA FIRST_RESID 6 DATA SEQUENCE HCVILNDGNF IPVLGFGTAL PLECPKSKAK ELTKIAIDAG FHHFDSASVY DATA SEQUENCE NTEDHVGEAI RSKIADGTVR REDIFYTSKV WCTSLHPELV RASLERSLQK DATA SEQUENCE LQFDYVDLYL IHYPMALKPG EENFPVDEHG KLIFDRVDLC ATWEAMEKCK DATA SEQUENCE DAGLTKSIGV SNFNYRQLEM ILNKPGLKYK PVCNQVECHP YLNQMKLLDF DATA SEQUENCE CKSKDIVLVA YGVLGTQRYG GWVDQNSPVL LDEPVLGSMA KKYNRTPALI DATA SEQUENCE ALRYQLQRGI VVLNTSLKEE RIKENMQVFE FQLSSEDMKV LDGLNRNMRY DATA SEQUENCE IPAAIFKGHP NWPFLDEY 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.303 175.328 -0.042 0.000 0.993 6 H CA 0.000 55.929 56.048 -0.198 0.000 1.023 6 H CB 0.000 29.432 29.762 -0.551 0.000 1.292 7 C N 1.046 120.399 119.300 0.088 0.000 2.971 7 C HA 0.824 5.288 4.460 0.007 0.000 0.310 7 C C 0.416 175.427 174.990 0.035 0.000 1.285 7 C CA -0.847 58.225 59.018 0.091 0.000 1.593 7 C CB 2.400 30.252 27.740 0.186 0.000 2.076 7 C HN 0.520 nan 8.230 nan 0.000 0.472 8 V N -0.649 119.236 119.914 -0.048 0.000 3.001 8 V HA 0.713 4.837 4.120 0.007 0.000 0.314 8 V C -0.762 175.152 176.094 -0.301 0.000 1.099 8 V CA -0.701 61.515 62.300 -0.139 0.000 0.989 8 V CB 1.640 33.405 31.823 -0.097 0.000 1.040 8 V HN 0.748 nan 8.190 nan 0.000 0.434 9 I N 3.016 123.343 120.570 -0.404 0.000 2.331 9 I HA 0.384 4.558 4.170 0.007 0.000 0.292 9 I C 0.038 175.994 176.117 -0.269 0.000 0.998 9 I CA -0.349 60.625 61.300 -0.543 0.000 1.267 9 I CB 1.307 38.923 38.000 -0.639 0.000 1.386 9 I HN 0.492 nan 8.210 nan 0.000 0.476 10 L N 5.314 126.423 121.223 -0.189 0.000 2.466 10 L HA 0.123 4.467 4.340 0.007 0.000 0.257 10 L C 1.411 178.243 176.870 -0.064 0.000 1.189 10 L CA -0.377 54.413 54.840 -0.082 0.000 0.813 10 L CB 0.340 42.393 42.059 -0.010 0.000 1.118 10 L HN 0.678 nan 8.230 nan 0.000 0.471 11 N N -0.230 118.454 118.700 -0.027 0.000 2.609 11 N HA -0.170 4.574 4.740 0.007 0.000 0.190 11 N C 0.503 176.023 175.510 0.016 0.000 1.157 11 N CA 0.808 53.852 53.050 -0.010 0.000 0.918 11 N CB -0.375 38.114 38.487 0.004 0.000 0.978 11 N HN 0.666 nan 8.380 nan 0.000 0.448 12 D N -2.494 117.914 120.400 0.014 0.000 2.395 12 D HA 0.218 4.862 4.640 0.007 0.000 0.213 12 D C 1.215 177.523 176.300 0.013 0.000 1.110 12 D CA 0.073 54.083 54.000 0.015 0.000 0.835 12 D CB -0.249 40.534 40.800 -0.028 0.000 0.965 12 D HN 0.247 nan 8.370 nan 0.000 0.505 13 G N 0.166 108.968 108.800 0.003 0.000 2.241 13 G HA2 -0.278 3.686 3.960 0.007 0.000 0.244 13 G HA3 -0.278 3.686 3.960 0.007 0.000 0.244 13 G C 0.247 175.201 174.900 0.091 0.000 0.998 13 G CA -0.126 44.989 45.100 0.025 0.000 0.621 13 G HN 0.407 nan 8.290 nan 0.000 0.519 14 N N 0.150 118.911 118.700 0.101 0.000 2.467 14 N HA 0.574 5.318 4.740 0.007 0.000 0.262 14 N C -0.510 175.137 175.510 0.228 0.000 1.234 14 N CA 0.220 53.414 53.050 0.239 0.000 0.952 14 N CB 0.350 38.951 38.487 0.191 0.000 1.158 14 N HN 0.050 nan 8.380 nan 0.000 0.463 15 F N 0.765 120.765 119.950 0.083 0.000 2.422 15 F HA 0.528 5.059 4.527 0.007 0.000 0.333 15 F C 0.632 176.443 175.800 0.018 0.000 1.095 15 F CA -0.752 57.271 58.000 0.039 0.000 1.038 15 F CB 0.995 40.007 39.000 0.019 0.000 1.156 15 F HN 0.171 nan 8.300 nan 0.000 0.483 16 I N 4.585 125.128 120.570 -0.044 0.000 2.533 16 I HA 0.474 4.648 4.170 0.007 0.000 0.290 16 I C -2.753 173.202 176.117 -0.271 0.000 1.056 16 I CA -2.701 58.290 61.300 -0.516 0.000 1.057 16 I CB 2.522 40.072 38.000 -0.750 0.000 1.240 16 I HN 0.275 nan 8.210 nan 0.000 0.423 17 P HA 0.013 nan 4.420 nan 0.000 0.271 17 P C 0.863 178.244 177.300 0.136 0.000 1.220 17 P CA -0.272 62.860 63.100 0.054 0.000 0.768 17 P CB 0.866 32.676 31.700 0.182 0.000 0.848 18 V N 2.067 122.077 119.914 0.159 0.000 2.913 18 V HA -0.027 4.097 4.120 0.007 0.000 0.260 18 V C 0.610 176.800 176.094 0.160 0.000 1.098 18 V CA 1.226 63.616 62.300 0.151 0.000 1.121 18 V CB -0.838 31.078 31.823 0.155 0.000 0.714 18 V HN 0.286 nan 8.190 nan 0.000 0.487 19 L N 1.722 123.078 121.223 0.222 0.000 2.349 19 L HA 0.929 5.273 4.340 0.007 0.000 0.278 19 L C 0.079 177.029 176.870 0.133 0.000 0.996 19 L CA 0.066 54.992 54.840 0.144 0.000 0.825 19 L CB 1.047 43.188 42.059 0.137 0.000 1.243 19 L HN 0.205 nan 8.230 nan 0.000 0.412 20 G N 3.137 111.881 108.800 -0.092 0.000 2.481 20 G HA2 0.475 4.439 3.960 0.007 0.000 0.315 20 G HA3 0.475 4.439 3.960 0.007 0.000 0.315 20 G C -1.815 172.981 174.900 -0.172 0.000 1.231 20 G CA -0.521 44.330 45.100 -0.414 0.000 0.968 20 G HN 0.430 nan 8.290 nan 0.000 0.482 21 F N 1.820 121.499 119.950 -0.452 0.000 2.405 21 F HA 0.626 5.157 4.527 0.006 0.000 0.355 21 F C 0.675 176.334 175.800 -0.236 0.000 1.121 21 F CA -0.759 56.920 58.000 -0.535 0.000 1.112 21 F CB 1.361 39.828 39.000 -0.888 0.000 1.126 21 F HN 0.554 nan 8.300 nan 0.000 0.481 22 G N 2.618 110.958 108.800 -0.767 0.000 2.415 22 G HA2 0.373 4.337 3.960 0.007 0.000 0.269 22 G HA3 0.373 4.337 3.960 0.007 0.000 0.269 22 G C 0.386 174.987 174.900 -0.498 0.000 1.209 22 G CA -0.072 44.759 45.100 -0.449 0.000 0.835 22 G HN 0.805 nan 8.290 nan 0.000 0.534 23 T N -1.119 113.375 114.554 -0.100 0.000 3.134 23 T HA 0.542 4.897 4.350 0.007 0.000 0.260 23 T C 0.994 175.630 174.700 -0.107 0.000 1.027 23 T CA 0.338 62.449 62.100 0.017 0.000 0.913 23 T CB 0.256 69.273 68.868 0.249 0.000 1.046 23 T HN 0.756 nan 8.240 nan 0.000 0.553 24 A N 1.436 124.058 122.820 -0.329 0.000 2.351 24 A HA 0.731 5.056 4.320 0.007 0.000 0.257 24 A C -0.181 177.264 177.584 -0.231 0.000 1.087 24 A CA -0.485 51.186 52.037 -0.610 0.000 0.798 24 A CB 0.266 18.760 19.000 -0.843 0.000 1.033 24 A HN 0.597 nan 8.150 nan 0.000 0.488 25 L N 1.217 122.348 121.223 -0.153 0.000 2.350 25 L HA 0.466 4.810 4.340 0.007 0.000 0.260 25 L C -2.370 174.532 176.870 0.054 0.000 1.015 25 L CA -2.118 52.698 54.840 -0.040 0.000 0.821 25 L CB 2.204 44.233 42.059 -0.049 0.000 1.370 25 L HN 0.442 nan 8.230 nan 0.000 0.416 26 P HA 0.053 nan 4.420 nan 0.000 0.272 26 P C 0.409 177.733 177.300 0.040 0.000 1.240 26 P CA -0.510 62.583 63.100 -0.011 0.000 0.791 26 P CB 0.658 32.302 31.700 -0.094 0.000 0.978 27 L N 2.126 123.392 121.223 0.072 0.000 2.187 27 L HA -0.171 4.173 4.340 0.007 0.000 0.213 27 L C 1.704 178.590 176.870 0.027 0.000 1.100 27 L CA 1.823 56.699 54.840 0.061 0.000 0.765 27 L CB -1.066 41.042 42.059 0.082 0.000 0.904 27 L HN 0.419 nan 8.230 nan 0.000 0.437 28 E N -1.448 118.759 120.200 0.011 0.000 2.481 28 E HA -0.028 4.326 4.350 0.007 0.000 0.195 28 E C 0.336 176.932 176.600 -0.008 0.000 1.047 28 E CA 0.051 56.451 56.400 0.001 0.000 0.867 28 E CB -0.899 28.798 29.700 -0.005 0.000 0.858 28 E HN 0.415 nan 8.360 nan 0.000 0.513 29 C N 3.957 123.250 119.300 -0.013 0.000 2.401 29 C HA 0.436 4.900 4.460 0.007 0.000 0.365 29 C C -1.712 173.261 174.990 -0.028 0.000 1.250 29 C CA -1.346 57.658 59.018 -0.023 0.000 2.131 29 C CB 0.742 28.464 27.740 -0.030 0.000 2.445 29 C HN 0.341 nan 8.230 nan 0.000 0.550 30 P HA 0.200 nan 4.420 nan 0.000 0.277 30 P C 0.174 177.414 177.300 -0.100 0.000 1.240 30 P CA -0.148 62.922 63.100 -0.052 0.000 0.798 30 P CB 0.840 32.510 31.700 -0.050 0.000 0.979 31 K N 0.762 121.093 120.400 -0.115 0.000 2.160 31 K HA -0.133 4.191 4.320 0.007 0.000 0.206 31 K C 2.034 178.279 176.600 -0.592 0.000 1.047 31 K CA 2.061 58.223 56.287 -0.209 0.000 0.930 31 K CB -0.450 32.025 32.500 -0.041 0.000 0.720 31 K HN 0.569 nan 8.250 nan 0.000 0.450 32 S N 1.222 116.546 115.700 -0.626 0.000 2.469 32 S HA -0.154 4.320 4.470 0.007 0.000 0.238 32 S C 1.821 176.257 174.600 -0.273 0.000 0.998 32 S CA 1.201 59.039 58.200 -0.604 0.000 0.957 32 S CB -0.076 62.982 63.200 -0.237 0.000 0.764 32 S HN 0.127 nan 8.310 nan 0.000 0.514 33 K N 2.391 122.681 120.400 -0.183 0.000 2.147 33 K HA 0.150 4.474 4.320 0.007 0.000 0.205 33 K C 2.085 178.663 176.600 -0.037 0.000 1.049 33 K CA 1.268 57.508 56.287 -0.079 0.000 0.936 33 K CB -1.042 31.427 32.500 -0.053 0.000 0.722 33 K HN 0.429 nan 8.250 nan 0.000 0.446 34 A N 0.704 123.493 122.820 -0.051 0.000 1.972 34 A HA -0.199 4.125 4.320 0.007 0.000 0.219 34 A C 2.103 179.730 177.584 0.072 0.000 1.169 34 A CA 1.905 53.972 52.037 0.050 0.000 0.635 34 A CB -0.504 18.542 19.000 0.077 0.000 0.810 34 A HN 0.417 nan 8.150 nan 0.000 0.446 35 K N -0.164 120.255 120.400 0.032 0.000 2.025 35 K HA -0.176 4.148 4.320 0.007 0.000 0.207 35 K C 2.098 178.708 176.600 0.016 0.000 1.049 35 K CA 1.499 57.816 56.287 0.050 0.000 0.933 35 K CB -0.209 32.342 32.500 0.085 0.000 0.714 35 K HN 0.607 nan 8.250 nan 0.000 0.438 36 E N 0.733 120.935 120.200 0.003 0.000 2.038 36 E HA -0.219 4.136 4.350 0.007 0.000 0.195 36 E C 2.051 178.646 176.600 -0.009 0.000 1.000 36 E CA 1.397 57.794 56.400 -0.004 0.000 0.803 36 E CB -0.099 29.597 29.700 -0.008 0.000 0.750 36 E HN 0.347 nan 8.360 nan 0.000 0.448 37 L N 0.392 121.627 121.223 0.019 0.000 2.093 37 L HA -0.140 4.204 4.340 0.007 0.000 0.208 37 L C 2.697 179.506 176.870 -0.103 0.000 1.085 37 L CA 1.478 56.322 54.840 0.006 0.000 0.755 37 L CB -0.537 41.637 42.059 0.191 0.000 0.904 37 L HN 0.204 nan 8.230 nan 0.000 0.435 38 T N -0.383 114.174 114.554 0.005 0.000 2.746 38 T HA -0.168 4.187 4.350 0.007 0.000 0.267 38 T C 1.929 176.559 174.700 -0.116 0.000 1.039 38 T CA 1.194 63.263 62.100 -0.051 0.000 1.142 38 T CB -0.052 68.756 68.868 -0.101 0.000 0.866 38 T HN 0.286 nan 8.240 nan 0.000 0.444 39 K N 0.565 120.918 120.400 -0.078 0.000 2.057 39 K HA 0.035 4.359 4.320 0.007 0.000 0.207 39 K C 2.215 178.790 176.600 -0.041 0.000 1.049 39 K CA 1.114 57.370 56.287 -0.051 0.000 0.931 39 K CB -0.296 32.186 32.500 -0.029 0.000 0.714 39 K HN 0.331 nan 8.250 nan 0.000 0.440 40 I N 0.983 121.511 120.570 -0.070 0.000 2.226 40 I HA -0.267 3.907 4.170 0.007 0.000 0.245 40 I C 2.514 178.577 176.117 -0.090 0.000 1.100 40 I CA 1.034 62.291 61.300 -0.072 0.000 1.374 40 I CB -0.376 37.571 38.000 -0.089 0.000 1.057 40 I HN 0.150 nan 8.210 nan 0.000 0.413 41 A N 1.009 123.690 122.820 -0.230 0.000 1.902 41 A HA -0.168 4.156 4.320 0.007 0.000 0.217 41 A C 2.299 179.996 177.584 0.188 0.000 1.181 41 A CA 1.440 53.330 52.037 -0.245 0.000 0.623 41 A CB -0.774 17.722 19.000 -0.841 0.000 0.818 41 A HN 0.373 nan 8.150 nan 0.000 0.443 42 I N -0.115 120.584 120.570 0.215 0.000 2.226 42 I HA -0.233 3.942 4.170 0.007 0.000 0.245 42 I C 1.666 177.844 176.117 0.103 0.000 1.100 42 I CA 1.477 62.909 61.300 0.220 0.000 1.374 42 I CB -0.417 37.658 38.000 0.126 0.000 1.057 42 I HN 0.242 nan 8.210 nan 0.000 0.413 43 D N 0.982 121.423 120.400 0.068 0.000 2.219 43 D HA -0.100 4.544 4.640 0.007 0.000 0.205 43 D C 2.057 178.391 176.300 0.056 0.000 0.970 43 D CA 1.248 55.277 54.000 0.049 0.000 0.851 43 D CB -0.016 40.803 40.800 0.031 0.000 0.943 43 D HN 0.346 nan 8.370 nan 0.000 0.488 44 A N -0.494 122.381 122.820 0.092 0.000 2.208 44 A HA 0.394 4.718 4.320 0.007 0.000 0.209 44 A C 1.767 179.381 177.584 0.049 0.000 1.161 44 A CA 1.202 53.305 52.037 0.110 0.000 0.782 44 A CB 0.056 19.182 19.000 0.210 0.000 0.816 44 A HN 0.261 nan 8.150 nan 0.000 0.477 45 G N -2.375 106.430 108.800 0.009 0.000 2.184 45 G HA2 -0.174 3.790 3.960 0.007 0.000 0.206 45 G HA3 -0.174 3.790 3.960 0.007 0.000 0.206 45 G C -0.058 174.646 174.900 -0.327 0.000 0.995 45 G CA -0.227 44.785 45.100 -0.148 0.000 0.651 45 G HN 0.247 nan 8.290 nan 0.000 0.511 46 F N 1.147 120.987 119.950 -0.183 0.000 2.429 46 F HA 0.578 5.110 4.527 0.008 0.000 0.348 46 F C 1.620 177.271 175.800 -0.249 0.000 1.109 46 F CA 0.183 58.064 58.000 -0.197 0.000 1.232 46 F CB 0.810 39.657 39.000 -0.254 0.000 1.157 46 F HN 0.068 nan 8.300 nan 0.000 0.564 47 H N 0.139 119.365 119.070 0.260 0.000 3.205 47 H HA 0.045 4.605 4.556 0.007 0.000 0.252 47 H C -0.197 175.388 175.328 0.429 0.000 1.015 47 H CA 0.107 56.379 56.048 0.372 0.000 1.192 47 H CB 0.247 30.166 29.762 0.262 0.000 1.474 47 H HN 0.591 nan 8.280 nan 0.000 0.484 48 H N -0.187 118.996 119.070 0.188 0.000 2.552 48 H HA 0.314 4.874 4.556 0.007 0.000 0.311 48 H C -1.242 173.986 175.328 -0.166 0.000 1.071 48 H CA -0.442 55.722 56.048 0.193 0.000 1.307 48 H CB 0.394 30.221 29.762 0.108 0.000 1.416 48 H HN -0.149 nan 8.280 nan 0.000 0.464 49 F N 3.247 123.601 119.950 0.674 0.000 2.529 49 F HA 0.148 4.679 4.527 0.007 0.000 0.320 49 F C -0.276 175.697 175.800 0.288 0.000 1.118 49 F CA -0.882 57.377 58.000 0.433 0.000 0.915 49 F CB 1.906 41.177 39.000 0.452 0.000 1.161 49 F HN 0.599 nan 8.300 nan 0.000 0.445 50 D N 1.794 122.343 120.400 0.248 0.000 2.303 50 D HA 0.550 5.194 4.640 0.007 0.000 0.236 50 D C -0.667 175.693 176.300 0.099 0.000 1.068 50 D CA 0.106 54.174 54.000 0.113 0.000 0.830 50 D CB 1.318 42.155 40.800 0.061 0.000 1.109 50 D HN 0.440 nan 8.370 nan 0.000 0.496 51 S N 2.177 117.845 115.700 -0.054 0.000 2.851 51 S HA 0.959 5.433 4.470 0.007 0.000 0.313 51 S C -1.712 172.715 174.600 -0.287 0.000 1.163 51 S CA -0.250 57.972 58.200 0.037 0.000 0.850 51 S CB 1.229 64.491 63.200 0.103 0.000 1.245 51 S HN 0.749 nan 8.310 nan 0.000 0.558 52 A N 0.236 122.765 122.820 -0.485 0.000 2.594 52 A HA 0.640 4.964 4.320 0.007 0.000 0.296 52 A C 0.527 177.930 177.584 -0.302 0.000 1.056 52 A CA 0.215 51.895 52.037 -0.594 0.000 0.693 52 A CB 0.653 18.910 19.000 -1.239 0.000 1.278 52 A HN 0.852 nan 8.150 nan 0.000 0.408 53 S N 0.276 115.937 115.700 -0.065 0.000 2.370 53 S HA -0.144 4.330 4.470 0.007 0.000 0.226 53 S C 1.756 176.330 174.600 -0.042 0.000 1.033 53 S CA 2.303 60.521 58.200 0.030 0.000 1.011 53 S CB -0.213 63.071 63.200 0.140 0.000 0.852 53 S HN 1.552 nan 8.310 nan 0.000 0.457 54 V N 0.925 120.745 119.914 -0.157 0.000 2.913 54 V HA -0.061 4.064 4.120 0.007 0.000 0.260 54 V C 1.490 177.549 176.094 -0.057 0.000 1.098 54 V CA 1.480 63.576 62.300 -0.341 0.000 1.121 54 V CB -0.698 30.537 31.823 -0.980 0.000 0.714 54 V HN 0.757 nan 8.190 nan 0.000 0.487 55 Y N -0.153 120.105 120.300 -0.071 0.000 2.373 55 Y HA -0.056 4.497 4.550 0.006 0.000 0.293 55 Y C 1.689 177.590 175.900 0.002 0.000 1.129 55 Y CA 0.198 58.274 58.100 -0.040 0.000 1.226 55 Y CB 0.050 38.505 38.460 -0.009 0.000 1.000 55 Y HN 0.324 nan 8.280 nan 0.000 0.549 56 N N 0.287 119.080 118.700 0.154 0.000 2.714 56 N HA -0.158 4.586 4.740 0.007 0.000 0.250 56 N C 0.310 175.909 175.510 0.149 0.000 1.117 56 N CA 1.510 54.628 53.050 0.113 0.000 0.719 56 N CB -1.509 37.032 38.487 0.089 0.000 1.081 56 N HN 0.558 nan 8.380 nan 0.000 0.557 57 T N -4.667 110.003 114.554 0.193 0.000 3.231 57 T HA 0.236 4.590 4.350 0.007 0.000 0.292 57 T C 1.062 175.874 174.700 0.187 0.000 1.001 57 T CA -0.395 61.852 62.100 0.245 0.000 0.920 57 T CB 0.496 69.509 68.868 0.242 0.000 1.140 57 T HN 0.095 nan 8.240 nan 0.000 0.525 58 E N 2.240 122.513 120.200 0.122 0.000 2.204 58 E HA -0.169 4.185 4.350 0.007 0.000 0.195 58 E C 1.804 178.353 176.600 -0.085 0.000 0.990 58 E CA 1.488 57.928 56.400 0.066 0.000 0.821 58 E CB -0.019 29.713 29.700 0.053 0.000 0.750 58 E HN 0.748 nan 8.360 nan 0.000 0.477 59 D N 0.520 120.850 120.400 -0.116 0.000 2.117 59 D HA -0.214 4.430 4.640 0.007 0.000 0.198 59 D C 1.692 177.855 176.300 -0.229 0.000 0.982 59 D CA 1.253 55.117 54.000 -0.226 0.000 0.828 59 D CB -0.593 40.040 40.800 -0.279 0.000 0.967 59 D HN 0.314 nan 8.370 nan 0.000 0.464 60 H N 0.405 119.454 119.070 -0.036 0.000 2.357 60 H HA 0.016 4.574 4.556 0.004 0.000 0.301 60 H C 2.519 177.826 175.328 -0.034 0.000 1.082 60 H CA 1.057 57.091 56.048 -0.023 0.000 1.342 60 H CB -0.035 29.733 29.762 0.009 0.000 1.389 60 H HN 0.095 nan 8.280 nan 0.000 0.511 61 V N 0.458 120.434 119.914 0.103 0.000 2.358 61 V HA -0.148 3.976 4.120 0.007 0.000 0.246 61 V C 2.752 178.791 176.094 -0.091 0.000 1.047 61 V CA 1.702 64.032 62.300 0.051 0.000 1.035 61 V CB -1.031 30.902 31.823 0.184 0.000 0.658 61 V HN 0.505 nan 8.190 nan 0.000 0.452 62 G N -0.615 108.045 108.800 -0.234 0.000 2.422 62 G HA2 -0.290 3.674 3.960 0.007 0.000 0.218 62 G HA3 -0.290 3.674 3.960 0.007 0.000 0.218 62 G C 1.530 176.326 174.900 -0.174 0.000 1.146 62 G CA 0.944 45.789 45.100 -0.425 0.000 0.769 62 G HN 0.578 nan 8.290 nan 0.000 0.547 63 E N 0.444 120.572 120.200 -0.121 0.000 2.077 63 E HA -0.022 4.332 4.350 0.007 0.000 0.193 63 E C 2.748 179.331 176.600 -0.028 0.000 0.989 63 E CA 0.951 57.316 56.400 -0.058 0.000 0.800 63 E CB -0.231 29.442 29.700 -0.044 0.000 0.746 63 E HN 0.333 nan 8.360 nan 0.000 0.452 64 A N 1.073 123.874 122.820 -0.031 0.000 1.877 64 A HA -0.162 4.162 4.320 0.007 0.000 0.216 64 A C 2.160 179.711 177.584 -0.055 0.000 1.186 64 A CA 1.394 53.406 52.037 -0.041 0.000 0.620 64 A CB -0.610 18.354 19.000 -0.061 0.000 0.822 64 A HN 0.333 nan 8.150 nan 0.000 0.443 65 I N -1.024 119.509 120.570 -0.061 0.000 2.202 65 I HA -0.247 3.927 4.170 0.007 0.000 0.242 65 I C 2.751 178.888 176.117 0.034 0.000 1.091 65 I CA 1.321 62.610 61.300 -0.019 0.000 1.368 65 I CB -0.343 37.707 38.000 0.084 0.000 1.058 65 I HN 0.269 nan 8.210 nan 0.000 0.410 66 R N -0.027 120.513 120.500 0.067 0.000 2.120 66 R HA -0.141 4.203 4.340 0.007 0.000 0.234 66 R C 2.531 178.842 176.300 0.018 0.000 1.123 66 R CA 1.475 57.608 56.100 0.055 0.000 0.975 66 R CB -0.366 29.974 30.300 0.066 0.000 0.866 66 R HN 0.276 nan 8.270 nan 0.000 0.446 67 S N 0.630 116.334 115.700 0.007 0.000 2.368 67 S HA -0.085 4.389 4.470 0.007 0.000 0.224 67 S C 1.717 176.320 174.600 0.005 0.000 1.029 67 S CA 1.099 59.300 58.200 0.003 0.000 0.988 67 S CB 0.113 63.312 63.200 -0.001 0.000 0.838 67 S HN 0.114 nan 8.310 nan 0.000 0.462 68 K N 0.823 121.225 120.400 0.004 0.000 2.288 68 K HA 0.167 4.491 4.320 0.007 0.000 0.201 68 K C 1.883 178.495 176.600 0.019 0.000 1.048 68 K CA 0.592 56.887 56.287 0.013 0.000 0.956 68 K CB -0.346 32.162 32.500 0.014 0.000 0.746 68 K HN 0.499 nan 8.250 nan 0.000 0.461 69 I N 0.514 121.092 120.570 0.013 0.000 2.333 69 I HA -0.159 4.015 4.170 0.007 0.000 0.246 69 I C 2.330 178.450 176.117 0.005 0.000 1.106 69 I CA 0.760 62.065 61.300 0.008 0.000 1.411 69 I CB -0.302 37.692 38.000 -0.010 0.000 1.082 69 I HN -0.022 nan 8.210 nan 0.000 0.420 70 A N 1.267 124.090 122.820 0.004 0.000 1.972 70 A HA -0.236 4.088 4.320 0.007 0.000 0.219 70 A C 1.694 179.282 177.584 0.005 0.000 1.169 70 A CA 2.096 54.135 52.037 0.003 0.000 0.635 70 A CB -0.631 18.371 19.000 0.003 0.000 0.810 70 A HN 0.597 nan 8.150 nan 0.000 0.446 71 D N -2.498 117.907 120.400 0.008 0.000 2.328 71 D HA 0.308 4.952 4.640 0.007 0.000 0.226 71 D C 1.078 177.385 176.300 0.012 0.000 1.066 71 D CA 0.818 54.823 54.000 0.009 0.000 0.861 71 D CB -0.470 40.335 40.800 0.009 0.000 0.912 71 D HN 0.744 nan 8.370 nan 0.000 0.521 72 G N -0.753 108.055 108.800 0.013 0.000 2.157 72 G HA2 -0.338 3.626 3.960 0.007 0.000 0.248 72 G HA3 -0.338 3.626 3.960 0.007 0.000 0.248 72 G C 1.126 176.041 174.900 0.025 0.000 0.979 72 G CA 0.590 45.700 45.100 0.016 0.000 0.650 72 G HN 0.365 nan 8.290 nan 0.000 0.529 73 T N -0.694 113.879 114.554 0.030 0.000 2.851 73 T HA 0.333 4.688 4.350 0.007 0.000 0.262 73 T C 1.285 176.024 174.700 0.065 0.000 1.043 73 T CA 1.889 64.015 62.100 0.044 0.000 1.140 73 T CB -0.011 68.883 68.868 0.043 0.000 0.872 73 T HN 1.550 nan 8.240 nan 0.000 0.446 74 V N -1.536 118.418 119.914 0.067 0.000 3.181 74 V HA 0.788 4.912 4.120 0.007 0.000 0.308 74 V C -1.553 174.575 176.094 0.057 0.000 1.214 74 V CA -1.606 60.750 62.300 0.093 0.000 1.053 74 V CB 2.330 34.245 31.823 0.153 0.000 1.069 74 V HN -0.137 nan 8.190 nan 0.000 0.441 75 R N 0.675 121.208 120.500 0.055 0.000 2.732 75 R HA 0.569 4.913 4.340 0.007 0.000 0.278 75 R C 0.774 177.079 176.300 0.010 0.000 0.976 75 R CA -0.980 55.131 56.100 0.018 0.000 0.963 75 R CB 1.370 31.674 30.300 0.007 0.000 1.150 75 R HN 0.928 nan 8.270 nan 0.000 0.478 76 R N 2.209 122.684 120.500 -0.041 0.000 2.103 76 R HA -0.167 4.177 4.340 0.007 0.000 0.242 76 R C 1.536 177.823 176.300 -0.022 0.000 1.142 76 R CA 2.230 58.267 56.100 -0.105 0.000 0.960 76 R CB -0.157 30.031 30.300 -0.187 0.000 0.858 76 R HN 0.737 nan 8.270 nan 0.000 0.439 77 E N -0.402 119.809 120.200 0.019 0.000 2.333 77 E HA -0.176 4.178 4.350 0.007 0.000 0.198 77 E C 0.247 176.874 176.600 0.045 0.000 1.007 77 E CA 1.304 57.733 56.400 0.048 0.000 0.845 77 E CB -0.155 29.550 29.700 0.008 0.000 0.766 77 E HN 0.394 nan 8.360 nan 0.000 0.507 78 D N 0.339 120.764 120.400 0.042 0.000 2.349 78 D HA 0.155 4.799 4.640 0.007 0.000 0.214 78 D C 0.267 176.661 176.300 0.156 0.000 1.063 78 D CA 0.037 54.052 54.000 0.024 0.000 0.847 78 D CB 0.491 41.277 40.800 -0.023 0.000 0.933 78 D HN 0.152 nan 8.370 nan 0.000 0.513 79 I N 0.830 121.530 120.570 0.217 0.000 2.392 79 I HA 0.248 4.422 4.170 0.007 0.000 0.295 79 I C -0.448 175.891 176.117 0.371 0.000 0.985 79 I CA -0.843 60.676 61.300 0.365 0.000 1.221 79 I CB 1.086 39.261 38.000 0.291 0.000 1.366 79 I HN -0.213 nan 8.210 nan 0.000 0.467 80 F N 7.857 128.011 119.950 0.341 0.000 2.375 80 F HA 0.367 4.898 4.527 0.007 0.000 0.361 80 F C -0.948 175.079 175.800 0.378 0.000 1.117 80 F CA -0.707 57.444 58.000 0.253 0.000 1.037 80 F CB 0.766 39.818 39.000 0.087 0.000 1.192 80 F HN 0.349 nan 8.300 nan 0.000 0.452 81 Y N 4.888 125.253 120.300 0.108 0.000 2.335 81 Y HA 0.550 5.104 4.550 0.006 0.000 0.338 81 Y C -0.644 175.334 175.900 0.131 0.000 0.977 81 Y CA -0.442 57.821 58.100 0.271 0.000 1.114 81 Y CB 1.386 40.040 38.460 0.324 0.000 1.182 81 Y HN 0.523 nan 8.280 nan 0.000 0.463 82 T N 4.764 119.101 114.554 -0.363 0.000 2.823 82 T HA 0.482 4.837 4.350 0.007 0.000 0.279 82 T C -0.884 173.565 174.700 -0.419 0.000 0.998 82 T CA -0.606 61.375 62.100 -0.198 0.000 0.994 82 T CB 1.400 70.324 68.868 0.093 0.000 0.960 82 T HN 0.595 nan 8.240 nan 0.000 0.448 83 S N 1.938 117.611 115.700 -0.044 0.000 2.709 83 S HA 0.767 5.241 4.470 0.007 0.000 0.302 83 S C -1.574 173.068 174.600 0.070 0.000 1.127 83 S CA -0.876 57.367 58.200 0.072 0.000 0.905 83 S CB 0.967 64.383 63.200 0.360 0.000 1.151 83 S HN 0.622 nan 8.310 nan 0.000 0.510 84 K N 1.195 121.575 120.400 -0.034 0.000 2.501 84 K HA 0.446 4.770 4.320 0.007 0.000 0.252 84 K C -1.531 174.985 176.600 -0.139 0.000 0.934 84 K CA -0.747 55.392 56.287 -0.246 0.000 0.797 84 K CB 2.097 34.424 32.500 -0.288 0.000 1.270 84 K HN 0.401 nan 8.250 nan 0.000 0.431 85 V N 3.953 123.635 119.914 -0.387 0.000 2.530 85 V HA 0.197 4.321 4.120 0.007 0.000 0.282 85 V C -0.250 175.930 176.094 0.144 0.000 1.048 85 V CA -0.373 61.892 62.300 -0.057 0.000 0.997 85 V CB 0.310 32.057 31.823 -0.127 0.000 0.987 85 V HN 0.771 nan 8.190 nan 0.000 0.477 86 W N 6.334 127.643 121.300 0.015 0.000 2.183 86 W HA 0.183 4.848 4.660 0.010 0.000 0.348 86 W C 1.170 177.694 176.519 0.008 0.000 1.257 86 W CA -0.649 56.696 57.345 0.000 0.000 1.324 86 W CB 1.403 30.842 29.460 -0.035 0.000 1.144 86 W HN 0.801 nan 8.180 nan 0.000 0.622 87 C N 1.254 119.816 119.300 -1.230 0.000 2.398 87 C HA -0.268 4.196 4.460 0.007 0.000 0.279 87 C C 2.597 177.319 174.990 -0.447 0.000 1.250 87 C CA 2.122 60.613 59.018 -0.879 0.000 1.786 87 C CB -2.002 25.073 27.740 -1.109 0.000 2.018 87 C HN 0.776 nan 8.230 nan 0.000 0.494 88 T N -2.632 111.728 114.554 -0.324 0.000 3.118 88 T HA -0.003 4.351 4.350 0.007 0.000 0.260 88 T C 1.093 175.776 174.700 -0.028 0.000 1.139 88 T CA 1.223 63.282 62.100 -0.068 0.000 1.085 88 T CB -0.184 68.751 68.868 0.110 0.000 0.934 88 T HN 0.421 nan 8.240 nan 0.000 0.518 89 S N 0.315 116.010 115.700 -0.008 0.000 2.741 89 S HA 0.452 4.926 4.470 0.007 0.000 0.247 89 S C 1.129 175.754 174.600 0.041 0.000 1.050 89 S CA -0.478 57.751 58.200 0.049 0.000 1.025 89 S CB -0.030 63.243 63.200 0.120 0.000 0.897 89 S HN 0.376 nan 8.310 nan 0.000 0.508 90 L N 0.401 121.604 121.223 -0.033 0.000 2.418 90 L HA 0.127 4.471 4.340 0.007 0.000 0.218 90 L C 0.671 177.598 176.870 0.096 0.000 1.125 90 L CA 0.565 55.413 54.840 0.014 0.000 0.835 90 L CB -0.370 41.670 42.059 -0.032 0.000 0.953 90 L HN 0.432 nan 8.230 nan 0.000 0.454 91 H N 0.722 119.824 119.070 0.054 0.000 3.064 91 H HA -0.064 4.496 4.556 0.007 0.000 0.329 91 H C -1.362 174.002 175.328 0.060 0.000 1.020 91 H CA -1.181 54.900 56.048 0.054 0.000 1.402 91 H CB 0.728 30.519 29.762 0.049 0.000 1.379 91 H HN -0.102 nan 8.280 nan 0.000 0.594 92 P HA -0.265 nan 4.420 nan 0.000 0.216 92 P C 1.262 178.620 177.300 0.096 0.000 1.154 92 P CA 1.531 64.699 63.100 0.115 0.000 0.865 92 P CB 0.204 31.953 31.700 0.081 0.000 0.789 93 E N -0.407 119.846 120.200 0.088 0.000 2.511 93 E HA -0.061 4.293 4.350 0.007 0.000 0.196 93 E C 1.428 178.082 176.600 0.089 0.000 1.066 93 E CA 0.779 57.220 56.400 0.069 0.000 0.871 93 E CB -0.781 28.944 29.700 0.041 0.000 0.863 93 E HN 0.338 nan 8.360 nan 0.000 0.520 94 L N 0.019 121.316 121.223 0.124 0.000 2.701 94 L HA 0.129 4.473 4.340 0.007 0.000 0.238 94 L C 2.177 179.121 176.870 0.123 0.000 1.106 94 L CA -0.082 54.831 54.840 0.122 0.000 0.898 94 L CB 0.259 42.404 42.059 0.143 0.000 1.188 94 L HN -0.117 nan 8.230 nan 0.000 0.508 95 V N 0.723 120.715 119.914 0.130 0.000 2.233 95 V HA -0.319 3.805 4.120 0.007 0.000 0.247 95 V C 2.677 178.868 176.094 0.162 0.000 1.050 95 V CA 2.276 64.672 62.300 0.160 0.000 1.010 95 V CB -0.551 31.361 31.823 0.149 0.000 0.637 95 V HN 0.468 nan 8.190 nan 0.000 0.444 96 R N 0.117 120.677 120.500 0.100 0.000 2.096 96 R HA -0.144 4.200 4.340 0.007 0.000 0.235 96 R C 2.278 178.603 176.300 0.042 0.000 1.127 96 R CA 1.574 57.705 56.100 0.052 0.000 0.968 96 R CB -0.495 29.822 30.300 0.028 0.000 0.861 96 R HN 0.491 nan 8.270 nan 0.000 0.440 97 A N -0.171 122.685 122.820 0.059 0.000 1.940 97 A HA -0.195 4.129 4.320 0.007 0.000 0.219 97 A C 2.171 179.793 177.584 0.064 0.000 1.176 97 A CA 1.988 54.057 52.037 0.053 0.000 0.631 97 A CB -0.792 18.245 19.000 0.061 0.000 0.814 97 A HN 0.472 nan 8.150 nan 0.000 0.446 98 S N -0.935 114.827 115.700 0.103 0.000 2.368 98 S HA -0.111 4.363 4.470 0.007 0.000 0.224 98 S C 1.917 176.583 174.600 0.110 0.000 1.029 98 S CA 1.384 59.665 58.200 0.135 0.000 0.988 98 S CB -0.414 62.910 63.200 0.206 0.000 0.838 98 S HN 0.492 nan 8.310 nan 0.000 0.462 99 L N 2.056 123.313 121.223 0.058 0.000 2.046 99 L HA 0.020 4.364 4.340 0.007 0.000 0.208 99 L C 2.117 178.922 176.870 -0.108 0.000 1.077 99 L CA 2.011 56.748 54.840 -0.172 0.000 0.747 99 L CB -0.946 40.821 42.059 -0.486 0.000 0.896 99 L HN 0.351 nan 8.230 nan 0.000 0.432 100 E N -0.727 119.441 120.200 -0.054 0.000 2.110 100 E HA -0.263 4.092 4.350 0.007 0.000 0.193 100 E C 2.271 178.857 176.600 -0.023 0.000 0.988 100 E CA 1.085 57.463 56.400 -0.036 0.000 0.804 100 E CB -0.191 29.500 29.700 -0.015 0.000 0.745 100 E HN 0.464 nan 8.360 nan 0.000 0.458 101 R N 0.664 121.162 120.500 -0.002 0.000 2.075 101 R HA -0.098 4.247 4.340 0.007 0.000 0.232 101 R C 2.326 178.617 176.300 -0.015 0.000 1.126 101 R CA 1.528 57.630 56.100 0.003 0.000 0.963 101 R CB -0.023 30.295 30.300 0.030 0.000 0.858 101 R HN -0.019 nan 8.270 nan 0.000 0.435 102 S N 0.932 116.628 115.700 -0.006 0.000 2.368 102 S HA -0.089 4.385 4.470 0.007 0.000 0.225 102 S C 1.843 176.387 174.600 -0.093 0.000 1.030 102 S CA 1.140 59.328 58.200 -0.020 0.000 0.999 102 S CB -0.163 63.063 63.200 0.043 0.000 0.844 102 S HN 0.289 nan 8.310 nan 0.000 0.459 103 L N 1.168 122.340 121.223 -0.084 0.000 2.131 103 L HA -0.179 4.165 4.340 0.007 0.000 0.210 103 L C 2.692 179.503 176.870 -0.097 0.000 1.092 103 L CA 1.200 55.984 54.840 -0.092 0.000 0.759 103 L CB -0.506 41.525 42.059 -0.046 0.000 0.903 103 L HN 0.373 nan 8.230 nan 0.000 0.435 104 Q N -0.418 119.338 119.800 -0.074 0.000 2.079 104 Q HA -0.161 4.183 4.340 0.007 0.000 0.200 104 Q C 2.244 178.185 176.000 -0.100 0.000 0.974 104 Q CA 1.012 56.776 55.803 -0.066 0.000 0.840 104 Q CB 0.070 28.784 28.738 -0.042 0.000 0.898 104 Q HN 0.311 nan 8.270 nan 0.000 0.430 105 K N 0.624 120.954 120.400 -0.116 0.000 2.097 105 K HA -0.105 4.219 4.320 0.007 0.000 0.206 105 K C 2.013 178.472 176.600 -0.235 0.000 1.049 105 K CA 1.022 57.223 56.287 -0.144 0.000 0.933 105 K CB -0.161 32.269 32.500 -0.116 0.000 0.717 105 K HN 0.249 nan 8.250 nan 0.000 0.442 106 L N 0.548 121.561 121.223 -0.350 0.000 2.270 106 L HA -0.022 4.322 4.340 0.007 0.000 0.210 106 L C 0.494 177.088 176.870 -0.461 0.000 1.104 106 L CA 0.337 54.780 54.840 -0.661 0.000 0.804 106 L CB -0.272 41.058 42.059 -1.214 0.000 0.937 106 L HN 0.249 nan 8.230 nan 0.000 0.450 107 Q N -0.531 119.145 119.800 -0.206 0.000 2.470 107 Q HA -0.185 4.159 4.340 0.007 0.000 0.294 107 Q C -0.543 175.552 176.000 0.158 0.000 1.356 107 Q CA 0.539 56.320 55.803 -0.036 0.000 0.805 107 Q CB -1.784 26.934 28.738 -0.032 0.000 1.157 107 Q HN 0.405 nan 8.270 nan 0.000 0.431 108 F N -1.174 118.668 119.950 -0.179 0.000 2.523 108 F HA 0.243 4.775 4.527 0.009 0.000 0.329 108 F C 1.299 177.003 175.800 -0.160 0.000 1.061 108 F CA -1.239 56.624 58.000 -0.229 0.000 0.967 108 F CB 1.376 40.163 39.000 -0.355 0.000 1.218 108 F HN -0.087 nan 8.300 nan 0.000 0.480 109 D N 0.295 120.705 120.400 0.017 0.000 2.327 109 D HA 0.013 4.657 4.640 0.007 0.000 0.205 109 D C -0.737 175.656 176.300 0.155 0.000 0.989 109 D CA 1.260 55.310 54.000 0.082 0.000 0.873 109 D CB 0.348 41.229 40.800 0.134 0.000 0.955 109 D HN 0.443 nan 8.370 nan 0.000 0.515 110 Y N -1.857 118.443 120.300 -0.000 0.000 2.677 110 Y HA 0.477 5.032 4.550 0.008 0.000 0.334 110 Y C -1.047 174.881 175.900 0.046 0.000 1.196 110 Y CA -1.709 56.381 58.100 -0.017 0.000 1.059 110 Y CB 0.761 39.183 38.460 -0.063 0.000 1.315 110 Y HN -0.232 nan 8.280 nan 0.000 0.455 111 V N -1.369 118.615 119.914 0.116 0.000 2.881 111 V HA 0.544 4.669 4.120 0.007 0.000 0.316 111 V C -0.503 175.693 176.094 0.170 0.000 1.070 111 V CA -0.429 61.963 62.300 0.153 0.000 0.976 111 V CB 1.915 33.882 31.823 0.240 0.000 1.038 111 V HN 0.941 nan 8.190 nan 0.000 0.446 112 D N 1.123 121.510 120.400 -0.021 0.000 2.249 112 D HA 0.237 4.881 4.640 0.007 0.000 0.205 112 D C 0.010 176.105 176.300 -0.341 0.000 0.962 112 D CA 1.011 54.817 54.000 -0.322 0.000 0.860 112 D CB 0.316 40.477 40.800 -1.065 0.000 0.955 112 D HN 0.439 nan 8.370 nan 0.000 0.505 113 L N -0.420 120.698 121.223 -0.176 0.000 2.482 113 L HA 0.450 4.794 4.340 0.007 0.000 0.263 113 L C -2.221 174.757 176.870 0.180 0.000 0.957 113 L CA -1.124 53.742 54.840 0.043 0.000 0.836 113 L CB 1.775 43.945 42.059 0.186 0.000 1.324 113 L HN -0.170 nan 8.230 nan 0.000 0.406 114 Y N 4.806 125.114 120.300 0.012 0.000 2.373 114 Y HA 0.769 5.323 4.550 0.006 0.000 0.336 114 Y C -1.514 174.400 175.900 0.023 0.000 0.979 114 Y CA -1.073 57.033 58.100 0.011 0.000 1.080 114 Y CB 1.517 39.978 38.460 0.002 0.000 1.190 114 Y HN 0.574 nan 8.280 nan 0.000 0.446 115 L N 6.024 127.099 121.223 -0.246 0.000 2.323 115 L HA 0.591 4.935 4.340 0.007 0.000 0.265 115 L C -0.610 176.086 176.870 -0.291 0.000 1.012 115 L CA -1.227 53.494 54.840 -0.197 0.000 0.820 115 L CB 2.464 44.441 42.059 -0.137 0.000 1.334 115 L HN 0.486 nan 8.230 nan 0.000 0.427 116 I N 0.917 121.415 120.570 -0.120 0.000 2.379 116 I HA 0.026 4.200 4.170 0.007 0.000 0.290 116 I C 1.196 177.326 176.117 0.023 0.000 1.063 116 I CA 0.052 61.342 61.300 -0.018 0.000 1.351 116 I CB 0.947 39.036 38.000 0.148 0.000 1.410 116 I HN 0.701 nan 8.210 nan 0.000 0.505 117 H N 6.165 125.187 119.070 -0.081 0.000 2.321 117 H HA -0.053 4.507 4.556 0.007 0.000 0.300 117 H C -0.443 174.726 175.328 -0.266 0.000 1.087 117 H CA 1.558 57.529 56.048 -0.128 0.000 1.319 117 H CB 0.366 30.158 29.762 0.049 0.000 1.379 117 H HN 0.521 nan 8.280 nan 0.000 0.501 118 Y N -1.950 118.401 120.300 0.086 0.000 2.544 118 Y HA 0.247 4.800 4.550 0.006 0.000 0.342 118 Y C -2.019 173.772 175.900 -0.183 0.000 1.062 118 Y CA -2.467 55.562 58.100 -0.118 0.000 1.023 118 Y CB 2.218 40.394 38.460 -0.474 0.000 1.308 118 Y HN 0.004 nan 8.280 nan 0.000 0.457 119 P HA 0.106 nan 4.420 nan 0.000 0.249 119 P C -0.820 176.229 177.300 -0.419 0.000 1.593 119 P CA 0.694 63.513 63.100 -0.469 0.000 0.896 119 P CB -0.121 30.894 31.700 -1.141 0.000 1.581 120 M N 0.276 119.607 119.600 -0.448 0.000 2.142 120 M HA 0.544 5.028 4.480 0.007 0.000 0.299 120 M C -0.177 175.910 176.300 -0.356 0.000 0.960 120 M CA -0.758 54.129 55.300 -0.689 0.000 0.920 120 M CB 2.802 34.673 32.600 -1.215 0.000 1.541 120 M HN -0.150 nan 8.290 nan 0.000 0.429 121 A N 4.564 127.345 122.820 -0.065 0.000 2.316 121 A HA 0.908 5.232 4.320 0.007 0.000 0.284 121 A C -0.726 176.925 177.584 0.112 0.000 1.115 121 A CA -0.437 51.580 52.037 -0.033 0.000 0.812 121 A CB 0.721 19.695 19.000 -0.043 0.000 1.064 121 A HN 0.902 nan 8.150 nan 0.000 0.489 122 L N 0.737 121.955 121.223 -0.009 0.000 2.333 122 L HA 0.457 4.802 4.340 0.007 0.000 0.263 122 L C 0.381 177.250 176.870 -0.003 0.000 1.014 122 L CA -1.054 53.826 54.840 0.067 0.000 0.820 122 L CB 1.875 43.956 42.059 0.038 0.000 1.352 122 L HN 0.857 nan 8.230 nan 0.000 0.421 123 K N 2.177 122.596 120.400 0.032 0.000 2.504 123 K HA 0.032 4.356 4.320 0.007 0.000 0.278 123 K C -2.310 174.301 176.600 0.019 0.000 1.025 123 K CA -0.858 55.443 56.287 0.023 0.000 1.093 123 K CB 0.447 32.965 32.500 0.031 0.000 0.873 123 K HN 0.156 nan 8.250 nan 0.000 0.483 124 P HA 0.153 nan 4.420 nan 0.000 0.269 124 P C -0.529 176.811 177.300 0.067 0.000 1.209 124 P CA -0.041 63.085 63.100 0.043 0.000 0.776 124 P CB 1.185 32.940 31.700 0.092 0.000 0.876 125 G N 1.257 110.103 108.800 0.076 0.000 2.336 125 G HA2 0.061 4.025 3.960 0.007 0.000 0.300 125 G HA3 0.061 4.025 3.960 0.007 0.000 0.300 125 G C 0.226 175.178 174.900 0.086 0.000 1.375 125 G CA -0.446 44.700 45.100 0.076 0.000 0.885 125 G HN 0.327 nan 8.290 nan 0.000 0.599 126 E N -0.205 120.041 120.200 0.078 0.000 2.110 126 E HA -0.034 4.320 4.350 0.007 0.000 0.193 126 E C 1.128 177.783 176.600 0.092 0.000 0.988 126 E CA 1.425 57.872 56.400 0.079 0.000 0.804 126 E CB 0.051 29.790 29.700 0.065 0.000 0.745 126 E HN 0.553 nan 8.360 nan 0.000 0.458 127 E N 0.382 120.640 120.200 0.096 0.000 2.417 127 E HA -0.022 4.332 4.350 0.007 0.000 0.261 127 E C 0.251 176.933 176.600 0.136 0.000 1.000 127 E CA 0.172 56.643 56.400 0.119 0.000 0.919 127 E CB 0.306 30.075 29.700 0.115 0.000 0.955 127 E HN 0.103 nan 8.360 nan 0.000 0.455 128 N N 3.483 122.262 118.700 0.132 0.000 2.354 128 N HA -0.052 4.692 4.740 0.007 0.000 0.179 128 N C -0.454 174.982 175.510 -0.124 0.000 1.021 128 N CA 0.686 53.746 53.050 0.017 0.000 0.887 128 N CB 0.057 38.366 38.487 -0.297 0.000 0.974 128 N HN 0.402 nan 8.380 nan 0.000 0.437 129 F N 1.596 121.688 119.950 0.237 0.000 2.523 129 F HA 0.335 4.866 4.527 0.006 0.000 0.322 129 F C -2.159 173.696 175.800 0.092 0.000 1.361 129 F CA -2.166 55.951 58.000 0.194 0.000 1.151 129 F CB 1.152 40.239 39.000 0.144 0.000 1.391 129 F HN -0.200 nan 8.300 nan 0.000 0.566 130 P HA 0.171 nan 4.420 nan 0.000 0.271 130 P C -0.542 176.782 177.300 0.040 0.000 1.220 130 P CA 0.233 63.387 63.100 0.090 0.000 0.768 130 P CB 1.835 33.572 31.700 0.063 0.000 0.848 131 V N 0.377 120.304 119.914 0.021 0.000 3.040 131 V HA 0.579 4.703 4.120 0.007 0.000 0.312 131 V C -0.109 175.968 176.094 -0.029 0.000 1.115 131 V CA -1.164 61.120 62.300 -0.026 0.000 0.998 131 V CB 1.881 33.694 31.823 -0.016 0.000 1.042 131 V HN 0.505 nan 8.190 nan 0.000 0.433 132 D N 0.982 121.354 120.400 -0.047 0.000 2.478 132 D HA 0.288 4.932 4.640 0.007 0.000 0.274 132 D C 0.603 176.910 176.300 0.011 0.000 1.234 132 D CA -0.354 53.636 54.000 -0.016 0.000 1.069 132 D CB 0.487 41.274 40.800 -0.022 0.000 1.113 132 D HN 0.558 nan 8.370 nan 0.000 0.571 133 E N -1.934 118.289 120.200 0.038 0.000 2.409 133 E HA -0.067 4.287 4.350 0.007 0.000 0.198 133 E C 0.708 177.251 176.600 -0.095 0.000 1.024 133 E CA 0.903 57.291 56.400 -0.020 0.000 0.861 133 E CB -0.259 29.418 29.700 -0.039 0.000 0.788 133 E HN 0.441 nan 8.360 nan 0.000 0.521 134 H N -1.417 117.617 119.070 -0.060 0.000 2.551 134 H HA 0.310 4.870 4.556 0.007 0.000 0.271 134 H C 1.200 176.487 175.328 -0.069 0.000 0.984 134 H CA 0.496 56.507 56.048 -0.062 0.000 1.164 134 H CB 0.793 30.514 29.762 -0.068 0.000 1.437 134 H HN 0.203 nan 8.280 nan 0.000 0.550 135 G N 0.552 109.362 108.800 0.016 0.000 2.143 135 G HA2 -0.268 3.696 3.960 0.007 0.000 0.249 135 G HA3 -0.268 3.696 3.960 0.007 0.000 0.249 135 G C 0.030 174.899 174.900 -0.052 0.000 0.981 135 G CA -0.227 44.859 45.100 -0.024 0.000 0.665 135 G HN 0.155 nan 8.290 nan 0.000 0.528 136 K N 0.354 120.713 120.400 -0.068 0.000 2.156 136 K HA 0.520 4.844 4.320 0.007 0.000 0.271 136 K C 1.097 177.561 176.600 -0.226 0.000 0.995 136 K CA -0.743 55.451 56.287 -0.155 0.000 0.890 136 K CB 1.487 33.872 32.500 -0.191 0.000 1.073 136 K HN 0.268 nan 8.250 nan 0.000 0.454 137 L N 3.190 124.244 121.223 -0.280 0.000 2.514 137 L HA 0.061 4.405 4.340 0.007 0.000 0.280 137 L C 0.625 177.181 176.870 -0.524 0.000 1.223 137 L CA 0.156 54.822 54.840 -0.291 0.000 0.864 137 L CB 0.064 41.990 42.059 -0.222 0.000 1.118 137 L HN 0.393 nan 8.230 nan 0.000 0.494 138 I N 3.592 123.995 120.570 -0.279 0.000 2.281 138 I HA 0.148 4.322 4.170 0.007 0.000 0.293 138 I C -0.133 175.932 176.117 -0.086 0.000 1.085 138 I CA -0.400 60.748 61.300 -0.253 0.000 1.257 138 I CB 0.079 38.018 38.000 -0.101 0.000 1.430 138 I HN 0.273 nan 8.210 nan 0.000 0.489 139 F N 4.119 124.057 119.950 -0.020 0.000 2.444 139 F HA 0.339 4.870 4.527 0.007 0.000 0.331 139 F C 0.537 176.319 175.800 -0.030 0.000 1.167 139 F CA -0.563 57.434 58.000 -0.005 0.000 1.262 139 F CB 0.184 39.089 39.000 -0.158 0.000 1.196 139 F HN 0.386 nan 8.300 nan 0.000 0.583 140 D N -0.240 120.287 120.400 0.211 0.000 2.581 140 D HA 0.315 4.960 4.640 0.007 0.000 0.232 140 D C -1.332 175.017 176.300 0.083 0.000 1.143 140 D CA -0.806 53.255 54.000 0.103 0.000 0.881 140 D CB 1.801 42.623 40.800 0.037 0.000 1.500 140 D HN 0.514 nan 8.370 nan 0.000 0.458 141 R N 2.136 122.684 120.500 0.080 0.000 2.393 141 R HA 0.694 5.038 4.340 0.007 0.000 0.310 141 R C -1.520 174.858 176.300 0.131 0.000 0.968 141 R CA -0.582 55.560 56.100 0.071 0.000 0.867 141 R CB 0.979 31.305 30.300 0.042 0.000 1.124 141 R HN 0.246 nan 8.270 nan 0.000 0.450 142 V N 2.770 122.751 119.914 0.112 0.000 2.925 142 V HA 0.150 4.275 4.120 0.007 0.000 0.311 142 V C -0.891 175.268 176.094 0.107 0.000 1.104 142 V CA -0.957 61.439 62.300 0.160 0.000 0.954 142 V CB 2.083 33.997 31.823 0.151 0.000 1.022 142 V HN 0.764 nan 8.190 nan 0.000 0.427 143 D N 2.720 123.188 120.400 0.113 0.000 2.402 143 D HA 0.219 4.864 4.640 0.007 0.000 0.235 143 D C 1.054 177.420 176.300 0.109 0.000 1.226 143 D CA 0.109 54.161 54.000 0.087 0.000 0.918 143 D CB 0.872 41.718 40.800 0.076 0.000 1.043 143 D HN 0.483 nan 8.370 nan 0.000 0.506 144 L N 2.466 123.748 121.223 0.098 0.000 2.265 144 L HA -0.190 4.154 4.340 0.007 0.000 0.215 144 L C 2.310 179.300 176.870 0.200 0.000 1.117 144 L CA 0.535 55.460 54.840 0.143 0.000 0.782 144 L CB -0.170 41.952 42.059 0.105 0.000 0.914 144 L HN 0.509 nan 8.230 nan 0.000 0.441 145 C N -0.541 118.851 119.300 0.155 0.000 2.450 145 C HA -0.036 4.428 4.460 0.007 0.000 0.279 145 C C 3.052 178.168 174.990 0.209 0.000 1.335 145 C CA 0.680 59.810 59.018 0.186 0.000 1.749 145 C CB -0.772 27.038 27.740 0.116 0.000 1.963 145 C HN 0.611 nan 8.230 nan 0.000 0.501 146 A N 0.091 123.003 122.820 0.154 0.000 1.968 146 A HA -0.110 4.214 4.320 0.007 0.000 0.217 146 A C 2.173 179.846 177.584 0.147 0.000 1.169 146 A CA 2.201 54.315 52.037 0.129 0.000 0.638 146 A CB -0.899 18.159 19.000 0.097 0.000 0.812 146 A HN 0.535 nan 8.150 nan 0.000 0.446 147 T N -1.325 113.337 114.554 0.181 0.000 2.746 147 T HA -0.183 4.171 4.350 0.007 0.000 0.267 147 T C 1.628 176.453 174.700 0.208 0.000 1.039 147 T CA 1.118 63.329 62.100 0.185 0.000 1.142 147 T CB -0.334 68.656 68.868 0.204 0.000 0.866 147 T HN 0.696 nan 8.240 nan 0.000 0.444 148 W N 2.053 123.403 121.300 0.084 0.000 2.358 148 W HA -0.116 4.548 4.660 0.007 0.000 0.303 148 W C 1.885 178.455 176.519 0.084 0.000 1.208 148 W CA 1.172 58.564 57.345 0.079 0.000 1.274 148 W CB -0.086 29.418 29.460 0.074 0.000 1.138 148 W HN 0.428 nan 8.180 nan 0.000 0.515 149 E N 0.252 120.506 120.200 0.089 0.000 2.110 149 E HA -0.194 4.160 4.350 0.007 0.000 0.193 149 E C 2.350 178.915 176.600 -0.058 0.000 0.988 149 E CA 1.360 57.759 56.400 -0.002 0.000 0.804 149 E CB -0.398 29.339 29.700 0.061 0.000 0.745 149 E HN 0.220 nan 8.360 nan 0.000 0.458 150 A N 1.080 123.890 122.820 -0.018 0.000 1.930 150 A HA -0.166 4.158 4.320 0.007 0.000 0.217 150 A C 2.135 179.684 177.584 -0.060 0.000 1.175 150 A CA 1.109 53.141 52.037 -0.008 0.000 0.627 150 A CB -0.245 18.782 19.000 0.046 0.000 0.815 150 A HN 0.112 nan 8.150 nan 0.000 0.443 151 M N -0.269 119.233 119.600 -0.165 0.000 2.117 151 M HA -0.138 4.346 4.480 0.007 0.000 0.262 151 M C 1.884 178.005 176.300 -0.298 0.000 1.065 151 M CA 1.492 56.636 55.300 -0.259 0.000 1.114 151 M CB -1.456 30.796 32.600 -0.579 0.000 1.361 151 M HN 0.539 nan 8.290 nan 0.000 0.408 152 E N 0.308 120.286 120.200 -0.371 0.000 2.110 152 E HA -0.187 4.167 4.350 0.007 0.000 0.193 152 E C 2.019 178.625 176.600 0.011 0.000 0.988 152 E CA 1.083 57.417 56.400 -0.110 0.000 0.804 152 E CB -0.133 29.517 29.700 -0.082 0.000 0.745 152 E HN 0.524 nan 8.360 nan 0.000 0.458 153 K N 0.186 120.569 120.400 -0.030 0.000 2.148 153 K HA -0.092 4.232 4.320 0.007 0.000 0.204 153 K C 2.217 178.813 176.600 -0.007 0.000 1.050 153 K CA 0.996 57.283 56.287 -0.001 0.000 0.942 153 K CB -0.122 32.375 32.500 -0.005 0.000 0.724 153 K HN 0.172 nan 8.250 nan 0.000 0.446 154 C N 1.130 120.413 119.300 -0.028 0.000 2.440 154 C HA -0.072 4.392 4.460 0.007 0.000 0.278 154 C C 2.612 177.572 174.990 -0.049 0.000 1.295 154 C CA 0.604 59.598 59.018 -0.039 0.000 1.738 154 C CB -0.434 27.283 27.740 -0.039 0.000 1.987 154 C HN 0.487 nan 8.230 nan 0.000 0.492 155 K N 0.811 121.176 120.400 -0.058 0.000 2.057 155 K HA -0.143 4.181 4.320 0.007 0.000 0.206 155 K C 1.447 178.015 176.600 -0.054 0.000 1.050 155 K CA 1.678 57.906 56.287 -0.097 0.000 0.935 155 K CB -0.224 32.150 32.500 -0.211 0.000 0.715 155 K HN 0.348 nan 8.250 nan 0.000 0.439 156 D N 0.359 120.776 120.400 0.030 0.000 2.219 156 D HA -0.098 4.546 4.640 0.007 0.000 0.205 156 D C 1.447 177.753 176.300 0.009 0.000 0.970 156 D CA 1.082 55.114 54.000 0.054 0.000 0.851 156 D CB 0.079 40.938 40.800 0.099 0.000 0.943 156 D HN 0.378 nan 8.370 nan 0.000 0.488 157 A N -0.257 122.559 122.820 -0.006 0.000 2.208 157 A HA 0.366 4.690 4.320 0.007 0.000 0.209 157 A C 1.821 179.390 177.584 -0.026 0.000 1.161 157 A CA 1.097 53.126 52.037 -0.013 0.000 0.782 157 A CB -0.142 18.850 19.000 -0.014 0.000 0.816 157 A HN 0.235 nan 8.150 nan 0.000 0.477 158 G N -1.011 107.764 108.800 -0.041 0.000 2.159 158 G HA2 -0.277 3.687 3.960 0.007 0.000 0.256 158 G HA3 -0.277 3.687 3.960 0.007 0.000 0.256 158 G C 0.786 175.668 174.900 -0.030 0.000 0.977 158 G CA 0.525 45.590 45.100 -0.059 0.000 0.652 158 G HN 0.455 nan 8.290 nan 0.000 0.531 159 L N -0.384 120.824 121.223 -0.025 0.000 2.313 159 L HA 0.240 4.584 4.340 0.007 0.000 0.214 159 L C 1.445 178.317 176.870 0.003 0.000 1.119 159 L CA 1.550 56.383 54.840 -0.013 0.000 0.809 159 L CB 0.146 42.164 42.059 -0.069 0.000 0.933 159 L HN 0.384 nan 8.230 nan 0.000 0.449 160 T N -1.537 113.004 114.554 -0.021 0.000 2.933 160 T HA 0.254 4.608 4.350 0.007 0.000 0.305 160 T C 0.440 175.119 174.700 -0.035 0.000 1.092 160 T CA -0.676 61.427 62.100 0.006 0.000 1.008 160 T CB 1.909 70.767 68.868 -0.017 0.000 1.102 160 T HN -0.030 nan 8.240 nan 0.000 0.469 161 K N 1.422 121.806 120.400 -0.027 0.000 2.116 161 K HA 0.221 4.545 4.320 0.007 0.000 0.203 161 K C 0.375 176.921 176.600 -0.090 0.000 1.052 161 K CA 0.482 56.714 56.287 -0.092 0.000 0.952 161 K CB 0.201 32.645 32.500 -0.093 0.000 0.729 161 K HN 0.420 nan 8.250 nan 0.000 0.446 162 S N 0.194 115.870 115.700 -0.040 0.000 2.595 162 S HA 0.559 5.033 4.470 0.007 0.000 0.281 162 S C -0.758 173.858 174.600 0.026 0.000 1.117 162 S CA -0.978 57.212 58.200 -0.017 0.000 0.873 162 S CB 2.002 65.246 63.200 0.073 0.000 1.108 162 S HN 0.251 nan 8.310 nan 0.000 0.477 163 I N -1.241 119.351 120.570 0.036 0.000 2.730 163 I HA 1.025 5.199 4.170 0.007 0.000 0.298 163 I C 0.001 176.275 176.117 0.262 0.000 1.089 163 I CA -0.768 60.579 61.300 0.078 0.000 1.041 163 I CB 1.895 39.795 38.000 -0.166 0.000 1.235 163 I HN 0.768 nan 8.210 nan 0.000 0.423 164 G N 3.244 112.209 108.800 0.274 0.000 2.706 164 G HA2 0.717 4.681 3.960 0.007 0.000 0.307 164 G HA3 0.717 4.681 3.960 0.007 0.000 0.307 164 G C -1.142 173.815 174.900 0.094 0.000 1.307 164 G CA -0.189 45.049 45.100 0.229 0.000 0.790 164 G HN 1.120 nan 8.290 nan 0.000 0.503 165 V N -3.093 116.729 119.914 -0.154 0.000 3.158 165 V HA 0.957 5.081 4.120 0.007 0.000 0.311 165 V C -0.441 175.519 176.094 -0.223 0.000 1.181 165 V CA -0.567 61.502 62.300 -0.385 0.000 1.054 165 V CB 1.418 32.502 31.823 -1.231 0.000 1.085 165 V HN 1.379 nan 8.190 nan 0.000 0.446 166 S N 0.326 115.946 115.700 -0.134 0.000 2.540 166 S HA 0.567 5.041 4.470 0.007 0.000 0.275 166 S C -0.178 174.532 174.600 0.183 0.000 1.123 166 S CA 0.069 58.274 58.200 0.009 0.000 0.907 166 S CB 0.852 63.990 63.200 -0.103 0.000 1.081 166 S HN 1.352 nan 8.310 nan 0.000 0.476 167 N N 0.807 119.645 118.700 0.230 0.000 2.725 167 N HA -0.164 4.580 4.740 0.007 0.000 0.249 167 N C -1.277 174.390 175.510 0.262 0.000 1.103 167 N CA 0.698 53.925 53.050 0.296 0.000 0.707 167 N CB -1.318 37.309 38.487 0.232 0.000 1.043 167 N HN 0.352 nan 8.380 nan 0.000 0.553 168 F N 1.276 121.216 119.950 -0.017 0.000 2.397 168 F HA 0.396 4.927 4.527 0.006 0.000 0.331 168 F C 1.161 176.925 175.800 -0.060 0.000 1.090 168 F CA -1.242 56.710 58.000 -0.079 0.000 1.065 168 F CB 0.802 39.757 39.000 -0.074 0.000 1.184 168 F HN 0.089 nan 8.300 nan 0.000 0.499 169 N N 1.337 120.015 118.700 -0.037 0.000 2.491 169 N HA 0.098 4.842 4.740 0.007 0.000 0.279 169 N C 0.740 176.179 175.510 -0.118 0.000 1.236 169 N CA -0.525 52.482 53.050 -0.071 0.000 0.982 169 N CB -0.194 38.183 38.487 -0.184 0.000 1.194 169 N HN 0.616 nan 8.380 nan 0.000 0.582 170 Y N -0.007 120.060 120.300 -0.389 0.000 2.165 170 Y HA -0.071 4.483 4.550 0.007 0.000 0.286 170 Y C 1.797 177.390 175.900 -0.512 0.000 1.155 170 Y CA 1.550 59.247 58.100 -0.672 0.000 1.164 170 Y CB -0.198 37.538 38.460 -1.205 0.000 0.978 170 Y HN 0.478 nan 8.280 nan 0.000 0.513 171 R N 0.216 120.046 120.500 -1.118 0.000 2.115 171 R HA -0.142 4.203 4.340 0.007 0.000 0.230 171 R C 2.315 178.352 176.300 -0.438 0.000 1.111 171 R CA 1.786 57.329 56.100 -0.929 0.000 0.976 171 R CB -0.304 29.534 30.300 -0.770 0.000 0.870 171 R HN 0.563 nan 8.270 nan 0.000 0.445 172 Q N 0.303 119.908 119.800 -0.326 0.000 2.172 172 Q HA -0.048 4.296 4.340 0.007 0.000 0.200 172 Q C 2.134 178.166 176.000 0.054 0.000 0.964 172 Q CA 0.913 56.598 55.803 -0.198 0.000 0.855 172 Q CB 0.057 28.542 28.738 -0.422 0.000 0.918 172 Q HN 0.339 nan 8.270 nan 0.000 0.444 173 L N 0.610 121.889 121.223 0.093 0.000 2.056 173 L HA -0.169 4.175 4.340 0.007 0.000 0.207 173 L C 2.349 179.272 176.870 0.088 0.000 1.078 173 L CA 0.831 55.761 54.840 0.151 0.000 0.749 173 L CB -0.316 41.921 42.059 0.296 0.000 0.901 173 L HN 0.207 nan 8.230 nan 0.000 0.433 174 E N 0.003 120.231 120.200 0.048 0.000 2.085 174 E HA -0.246 4.108 4.350 0.007 0.000 0.194 174 E C 2.234 178.828 176.600 -0.011 0.000 0.994 174 E CA 1.423 57.855 56.400 0.055 0.000 0.801 174 E CB -0.225 29.453 29.700 -0.037 0.000 0.743 174 E HN 0.513 nan 8.360 nan 0.000 0.453 175 M N 0.034 119.600 119.600 -0.057 0.000 2.106 175 M HA -0.209 4.275 4.480 0.007 0.000 0.259 175 M C 2.160 178.436 176.300 -0.041 0.000 1.068 175 M CA 1.296 56.566 55.300 -0.051 0.000 1.100 175 M CB -0.227 32.337 32.600 -0.061 0.000 1.351 175 M HN 0.082 nan 8.290 nan 0.000 0.404 176 I N 0.102 120.627 120.570 -0.075 0.000 2.233 176 I HA -0.186 3.988 4.170 0.007 0.000 0.243 176 I C 2.310 178.342 176.117 -0.141 0.000 1.093 176 I CA 1.455 62.643 61.300 -0.188 0.000 1.380 176 I CB -1.243 36.478 38.000 -0.466 0.000 1.067 176 I HN 0.341 nan 8.210 nan 0.000 0.413 177 L N 0.804 121.976 121.223 -0.086 0.000 2.131 177 L HA -0.192 4.153 4.340 0.007 0.000 0.210 177 L C 1.515 178.386 176.870 0.001 0.000 1.092 177 L CA 1.150 55.972 54.840 -0.030 0.000 0.759 177 L CB -0.571 41.503 42.059 0.026 0.000 0.903 177 L HN 0.319 nan 8.230 nan 0.000 0.435 178 N N -0.116 118.589 118.700 0.007 0.000 2.280 178 N HA -0.000 4.744 4.740 0.007 0.000 0.192 178 N C 0.421 175.939 175.510 0.012 0.000 1.109 178 N CA 0.167 53.226 53.050 0.015 0.000 0.855 178 N CB 0.141 38.639 38.487 0.018 0.000 0.974 178 N HN 0.275 nan 8.380 nan 0.000 0.482 179 K N 2.366 122.772 120.400 0.010 0.000 2.451 179 K HA 0.095 4.419 4.320 0.007 0.000 0.280 179 K C -2.483 174.138 176.600 0.035 0.000 1.020 179 K CA -1.061 55.242 56.287 0.027 0.000 1.008 179 K CB 0.488 33.015 32.500 0.046 0.000 0.917 179 K HN -0.148 nan 8.250 nan 0.000 0.478 180 P HA 0.108 nan 4.420 nan 0.000 0.276 180 P C -0.034 177.286 177.300 0.033 0.000 1.253 180 P CA 0.374 63.490 63.100 0.027 0.000 0.766 180 P CB 1.052 32.766 31.700 0.022 0.000 0.845 181 G N 2.394 111.209 108.800 0.025 0.000 2.175 181 G HA2 -0.246 3.718 3.960 0.007 0.000 0.244 181 G HA3 -0.246 3.718 3.960 0.007 0.000 0.244 181 G C -0.044 174.872 174.900 0.027 0.000 0.982 181 G CA -0.418 44.694 45.100 0.019 0.000 0.641 181 G HN 0.590 nan 8.290 nan 0.000 0.527 182 L N 0.849 122.103 121.223 0.051 0.000 2.601 182 L HA 0.436 4.780 4.340 0.007 0.000 0.277 182 L C 1.451 178.335 176.870 0.022 0.000 1.219 182 L CA 1.845 56.738 54.840 0.089 0.000 0.915 182 L CB 0.653 42.764 42.059 0.086 0.000 1.160 182 L HN 0.300 nan 8.230 nan 0.000 0.494 183 K N 3.766 124.152 120.400 -0.025 0.000 2.306 183 K HA 0.138 4.462 4.320 0.007 0.000 0.200 183 K C -0.576 175.835 176.600 -0.314 0.000 1.083 183 K CA 0.122 56.239 56.287 -0.284 0.000 0.959 183 K CB 0.279 32.449 32.500 -0.549 0.000 0.994 183 K HN 0.633 nan 8.250 nan 0.000 0.492 184 Y N 1.678 122.106 120.300 0.213 0.000 2.338 184 Y HA 0.329 4.883 4.550 0.007 0.000 0.333 184 Y C -0.691 175.451 175.900 0.403 0.000 0.968 184 Y CA -1.323 56.918 58.100 0.236 0.000 1.123 184 Y CB 1.865 40.423 38.460 0.164 0.000 1.165 184 Y HN -0.238 nan 8.280 nan 0.000 0.452 185 K N 4.131 124.763 120.400 0.387 0.000 2.202 185 K HA 0.265 4.590 4.320 0.007 0.000 0.264 185 K C -2.606 174.162 176.600 0.280 0.000 1.010 185 K CA -1.672 54.746 56.287 0.219 0.000 0.940 185 K CB 0.267 32.821 32.500 0.091 0.000 0.983 185 K HN 0.259 nan 8.250 nan 0.000 0.475 186 P HA -0.088 nan 4.420 nan 0.000 0.268 186 P C 0.593 177.946 177.300 0.090 0.000 1.205 186 P CA -0.182 62.975 63.100 0.096 0.000 0.771 186 P CB 0.658 32.186 31.700 -0.287 0.000 0.858 187 V N 0.673 120.664 119.914 0.129 0.000 3.129 187 V HA 0.032 4.156 4.120 0.007 0.000 0.259 187 V C 0.696 176.809 176.094 0.032 0.000 1.116 187 V CA 0.892 63.235 62.300 0.071 0.000 1.127 187 V CB -1.187 30.687 31.823 0.085 0.000 0.742 187 V HN 0.721 nan 8.190 nan 0.000 0.474 188 C N -1.038 118.278 119.300 0.026 0.000 3.321 188 C HA 0.770 5.235 4.460 0.007 0.000 0.329 188 C C -1.062 173.912 174.990 -0.026 0.000 1.394 188 C CA -0.670 58.351 59.018 0.006 0.000 1.291 188 C CB 1.084 28.843 27.740 0.032 0.000 1.606 188 C HN 0.388 nan 8.230 nan 0.000 0.463 189 N N 1.162 119.857 118.700 -0.009 0.000 2.549 189 N HA 0.301 5.045 4.740 0.007 0.000 0.281 189 N C -1.239 174.292 175.510 0.034 0.000 1.084 189 N CA 0.077 53.121 53.050 -0.009 0.000 0.862 189 N CB 1.617 40.124 38.487 0.032 0.000 1.333 189 N HN 0.930 nan 8.380 nan 0.000 0.523 190 Q N 3.279 123.107 119.800 0.046 0.000 2.337 190 Q HA 0.489 4.833 4.340 0.007 0.000 0.255 190 Q C -0.655 175.448 176.000 0.172 0.000 0.997 190 Q CA -0.466 55.399 55.803 0.104 0.000 0.925 190 Q CB 0.520 29.319 28.738 0.102 0.000 1.212 190 Q HN 0.480 nan 8.270 nan 0.000 0.436 191 V N 0.328 120.283 119.914 0.068 0.000 3.160 191 V HA 0.526 4.650 4.120 0.007 0.000 0.310 191 V C -0.654 175.044 176.094 -0.660 0.000 1.181 191 V CA -1.252 60.993 62.300 -0.092 0.000 1.047 191 V CB 1.751 33.569 31.823 -0.008 0.000 1.068 191 V HN 0.829 nan 8.190 nan 0.000 0.441 192 E N 0.112 119.731 120.200 -0.970 0.000 2.376 192 E HA 0.434 4.788 4.350 0.007 0.000 0.266 192 E C -1.115 175.237 176.600 -0.413 0.000 1.009 192 E CA -0.096 55.736 56.400 -0.946 0.000 0.902 192 E CB 0.932 30.333 29.700 -0.497 0.000 0.972 192 E HN 0.950 nan 8.360 nan 0.000 0.439 193 C N 6.831 125.970 119.300 -0.269 0.000 2.871 193 C HA 0.507 4.971 4.460 0.007 0.000 0.378 193 C C -1.456 173.477 174.990 -0.094 0.000 1.052 193 C CA -0.339 58.537 59.018 -0.238 0.000 1.250 193 C CB 0.576 28.224 27.740 -0.153 0.000 1.689 193 C HN 0.985 nan 8.230 nan 0.000 0.506 194 H N 2.262 121.366 119.070 0.057 0.000 2.902 194 H HA 0.362 4.922 4.556 0.007 0.000 0.297 194 H C -2.862 172.529 175.328 0.106 0.000 1.406 194 H CA -1.079 55.019 56.048 0.083 0.000 1.134 194 H CB 0.440 30.235 29.762 0.054 0.000 1.833 194 H HN 0.110 nan 8.280 nan 0.000 0.527 195 P HA -0.069 nan 4.420 nan 0.000 0.221 195 P C 0.802 178.247 177.300 0.241 0.000 1.145 195 P CA 1.535 64.662 63.100 0.045 0.000 0.795 195 P CB -0.129 31.452 31.700 -0.198 0.000 0.775 196 Y N -2.249 118.248 120.300 0.328 0.000 2.511 196 Y HA 0.205 4.759 4.550 0.007 0.000 0.279 196 Y C 0.949 176.872 175.900 0.040 0.000 1.157 196 Y CA -0.561 57.663 58.100 0.206 0.000 1.300 196 Y CB 0.528 39.135 38.460 0.246 0.000 1.052 196 Y HN -0.152 nan 8.280 nan 0.000 0.529 197 L N 1.287 122.466 121.223 -0.075 0.000 2.448 197 L HA 0.195 4.539 4.340 0.007 0.000 0.257 197 L C 0.551 177.266 176.870 -0.259 0.000 1.504 197 L CA -0.144 54.547 54.840 -0.248 0.000 0.852 197 L CB 0.002 41.799 42.059 -0.438 0.000 1.051 197 L HN 0.123 nan 8.230 nan 0.000 0.518 198 N N 0.129 118.784 118.700 -0.074 0.000 2.571 198 N HA -0.102 4.642 4.740 0.007 0.000 0.189 198 N C -0.363 175.118 175.510 -0.047 0.000 1.154 198 N CA -0.015 53.029 53.050 -0.010 0.000 0.907 198 N CB 0.077 38.635 38.487 0.117 0.000 0.977 198 N HN 0.604 nan 8.380 nan 0.000 0.449 199 Q N -0.670 119.088 119.800 -0.070 0.000 2.437 199 Q HA -0.240 4.104 4.340 0.007 0.000 0.274 199 Q C 0.722 176.693 176.000 -0.048 0.000 1.165 199 Q CA 0.730 56.502 55.803 -0.052 0.000 0.925 199 Q CB -1.851 26.855 28.738 -0.053 0.000 1.327 199 Q HN 0.666 nan 8.270 nan 0.000 0.505 200 M N 0.005 119.570 119.600 -0.058 0.000 2.089 200 M HA -0.257 4.227 4.480 0.007 0.000 0.257 200 M C 1.937 178.171 176.300 -0.110 0.000 1.071 200 M CA 2.318 57.575 55.300 -0.071 0.000 1.096 200 M CB 0.018 32.580 32.600 -0.064 0.000 1.330 200 M HN 0.271 nan 8.290 nan 0.000 0.403 201 K N -0.493 119.790 120.400 -0.194 0.000 2.025 201 K HA -0.165 4.159 4.320 0.007 0.000 0.207 201 K C 1.825 178.319 176.600 -0.177 0.000 1.049 201 K CA 1.229 57.282 56.287 -0.389 0.000 0.933 201 K CB -0.489 31.473 32.500 -0.897 0.000 0.714 201 K HN 0.222 nan 8.250 nan 0.000 0.438 202 L N 1.484 122.732 121.223 0.040 0.000 2.093 202 L HA -0.107 4.237 4.340 0.007 0.000 0.208 202 L C 2.064 179.053 176.870 0.199 0.000 1.085 202 L CA 1.190 56.200 54.840 0.282 0.000 0.755 202 L CB -0.439 41.774 42.059 0.258 0.000 0.904 202 L HN 0.103 nan 8.230 nan 0.000 0.435 203 L N -0.334 120.931 121.223 0.071 0.000 2.017 203 L HA -0.213 4.131 4.340 0.007 0.000 0.208 203 L C 2.147 179.031 176.870 0.024 0.000 1.073 203 L CA 2.300 57.156 54.840 0.027 0.000 0.745 203 L CB -0.969 41.072 42.059 -0.031 0.000 0.894 203 L HN 0.464 nan 8.230 nan 0.000 0.432 204 D N -1.384 119.024 120.400 0.014 0.000 2.117 204 D HA -0.302 4.343 4.640 0.007 0.000 0.197 204 D C 2.051 178.378 176.300 0.045 0.000 0.987 204 D CA 1.526 55.527 54.000 0.002 0.000 0.829 204 D CB -0.316 40.467 40.800 -0.028 0.000 0.961 204 D HN 0.396 nan 8.370 nan 0.000 0.460 205 F N 0.580 120.529 119.950 -0.002 0.000 2.075 205 F HA -0.178 4.353 4.527 0.007 0.000 0.297 205 F C 2.301 178.119 175.800 0.030 0.000 1.113 205 F CA 1.326 59.348 58.000 0.037 0.000 1.218 205 F CB -0.688 38.393 39.000 0.135 0.000 0.984 205 F HN 0.111 nan 8.300 nan 0.000 0.472 206 C N 1.131 120.440 119.300 0.016 0.000 2.413 206 C HA -0.193 4.271 4.460 0.007 0.000 0.276 206 C C 2.739 177.629 174.990 -0.167 0.000 1.248 206 C CA 1.428 60.387 59.018 -0.098 0.000 1.742 206 C CB -1.169 26.594 27.740 0.038 0.000 2.017 206 C HN 0.462 nan 8.230 nan 0.000 0.481 207 K N 1.318 121.652 120.400 -0.110 0.000 2.063 207 K HA -0.157 4.167 4.320 0.007 0.000 0.208 207 K C 2.176 178.692 176.600 -0.141 0.000 1.048 207 K CA 1.917 58.139 56.287 -0.107 0.000 0.928 207 K CB -0.338 32.116 32.500 -0.077 0.000 0.713 207 K HN 0.668 nan 8.250 nan 0.000 0.442 208 S N 0.756 116.346 115.700 -0.184 0.000 2.474 208 S HA -0.049 4.425 4.470 0.007 0.000 0.235 208 S C 1.371 175.832 174.600 -0.232 0.000 0.997 208 S CA 0.883 58.970 58.200 -0.188 0.000 0.949 208 S CB 0.064 63.156 63.200 -0.181 0.000 0.766 208 S HN 0.091 nan 8.310 nan 0.000 0.517 209 K N 0.889 121.098 120.400 -0.319 0.000 2.373 209 K HA 0.192 4.516 4.320 0.007 0.000 0.202 209 K C -0.395 176.106 176.600 -0.165 0.000 1.025 209 K CA 0.183 56.304 56.287 -0.276 0.000 1.115 209 K CB -0.056 32.189 32.500 -0.425 0.000 0.858 209 K HN 0.263 nan 8.250 nan 0.000 0.525 210 D N 0.903 121.221 120.400 -0.137 0.000 2.870 210 D HA -0.190 4.454 4.640 0.007 0.000 0.228 210 D C -0.394 175.859 176.300 -0.078 0.000 1.147 210 D CA 0.741 54.686 54.000 -0.091 0.000 0.757 210 D CB -1.465 39.295 40.800 -0.067 0.000 1.091 210 D HN 0.316 nan 8.370 nan 0.000 0.429 211 I N 0.639 121.154 120.570 -0.093 0.000 2.339 211 I HA 0.200 4.374 4.170 0.007 0.000 0.290 211 I C 0.742 176.830 176.117 -0.048 0.000 0.994 211 I CA -0.916 60.346 61.300 -0.062 0.000 1.191 211 I CB 1.885 39.845 38.000 -0.066 0.000 1.343 211 I HN -0.312 nan 8.210 nan 0.000 0.458 212 V N 7.157 127.051 119.914 -0.034 0.000 2.530 212 V HA 0.146 4.270 4.120 0.007 0.000 0.282 212 V C 0.161 176.247 176.094 -0.013 0.000 1.048 212 V CA -0.400 61.881 62.300 -0.031 0.000 0.997 212 V CB 1.538 33.341 31.823 -0.033 0.000 0.987 212 V HN 0.493 nan 8.190 nan 0.000 0.477 213 L N 6.284 127.498 121.223 -0.015 0.000 2.265 213 L HA 0.495 4.839 4.340 0.007 0.000 0.288 213 L C -0.535 176.333 176.870 -0.004 0.000 1.058 213 L CA -0.157 54.681 54.840 -0.003 0.000 0.809 213 L CB 1.209 43.261 42.059 -0.011 0.000 1.179 213 L HN 0.446 nan 8.230 nan 0.000 0.429 214 V N 5.436 125.361 119.914 0.019 0.000 2.370 214 V HA 0.593 4.717 4.120 0.007 0.000 0.283 214 V C 0.377 176.494 176.094 0.038 0.000 1.023 214 V CA -0.466 61.858 62.300 0.040 0.000 0.857 214 V CB 1.273 33.145 31.823 0.081 0.000 0.985 214 V HN 0.881 nan 8.190 nan 0.000 0.443 215 A N 5.528 128.357 122.820 0.016 0.000 2.305 215 A HA 0.864 5.188 4.320 0.007 0.000 0.322 215 A C -0.819 176.807 177.584 0.069 0.000 1.187 215 A CA -0.454 51.575 52.037 -0.013 0.000 0.825 215 A CB 0.679 19.653 19.000 -0.044 0.000 1.164 215 A HN 0.959 nan 8.150 nan 0.000 0.498 216 Y N -0.822 119.500 120.300 0.037 0.000 2.621 216 Y HA 0.682 5.237 4.550 0.008 0.000 0.334 216 Y C 0.938 176.898 175.900 0.099 0.000 1.074 216 Y CA -1.138 56.986 58.100 0.039 0.000 1.149 216 Y CB 0.822 39.304 38.460 0.037 0.000 1.302 216 Y HN 1.575 nan 8.280 nan 0.000 0.501 217 G N 0.047 109.052 108.800 0.341 0.000 2.153 217 G HA2 -0.298 3.666 3.960 0.007 0.000 0.252 217 G HA3 -0.298 3.666 3.960 0.007 0.000 0.252 217 G C 0.521 175.523 174.900 0.171 0.000 0.994 217 G CA 0.441 45.691 45.100 0.250 0.000 0.698 217 G HN 0.824 nan 8.290 nan 0.000 0.521 218 V N -0.178 119.803 119.914 0.112 0.000 2.568 218 V HA -0.070 4.054 4.120 0.007 0.000 0.253 218 V C 2.333 178.445 176.094 0.031 0.000 1.072 218 V CA 2.148 64.500 62.300 0.088 0.000 1.084 218 V CB -0.192 31.657 31.823 0.043 0.000 0.676 218 V HN 0.535 nan 8.190 nan 0.000 0.469 219 L N -0.330 120.871 121.223 -0.037 0.000 2.910 219 L HA 0.474 4.818 4.340 0.007 0.000 0.252 219 L C 1.421 178.164 176.870 -0.211 0.000 1.195 219 L CA 0.643 55.422 54.840 -0.103 0.000 1.003 219 L CB 0.296 42.303 42.059 -0.087 0.000 1.328 219 L HN 0.447 nan 8.230 nan 0.000 0.540 220 G N 0.511 109.138 108.800 -0.290 0.000 2.176 220 G HA2 -0.284 3.680 3.960 0.007 0.000 0.232 220 G HA3 -0.284 3.680 3.960 0.007 0.000 0.232 220 G C 0.337 174.802 174.900 -0.725 0.000 0.986 220 G CA 0.479 45.192 45.100 -0.645 0.000 0.643 220 G HN 0.629 nan 8.290 nan 0.000 0.522 221 T N -3.618 110.751 114.554 -0.309 0.000 0.541 221 T HA -0.221 4.134 4.350 0.007 0.000 0.774 221 T C 0.535 175.047 174.700 -0.314 0.000 0.992 221 T CA 1.345 63.344 62.100 -0.168 0.000 4.077 221 T CB -0.911 67.960 68.868 0.006 0.000 2.303 221 T HN 1.028 nan 8.240 nan 0.000 0.398 222 Q N 0.803 120.321 119.800 -0.471 0.000 2.466 222 Q HA 0.148 4.492 4.340 0.007 0.000 0.210 222 Q C 0.993 176.617 176.000 -0.627 0.000 0.961 222 Q CA 0.477 55.890 55.803 -0.651 0.000 0.953 222 Q CB -0.132 28.052 28.738 -0.924 0.000 1.011 222 Q HN 0.657 nan 8.270 nan 0.000 0.516 223 R N 0.068 120.312 120.500 -0.427 0.000 3.333 223 R HA -0.188 4.157 4.340 0.007 0.000 0.256 223 R C -1.169 175.084 176.300 -0.078 0.000 1.010 223 R CA 0.139 56.144 56.100 -0.158 0.000 0.680 223 R CB -2.510 27.710 30.300 -0.132 0.000 1.102 223 R HN 0.277 nan 8.270 nan 0.000 0.440 224 Y N 0.241 120.582 120.300 0.068 0.000 2.805 224 Y HA 0.041 4.595 4.550 0.006 0.000 0.331 224 Y C 1.887 177.908 175.900 0.202 0.000 1.241 224 Y CA 0.879 59.042 58.100 0.104 0.000 1.546 224 Y CB 0.285 38.786 38.460 0.068 0.000 1.248 224 Y HN 0.279 nan 8.280 nan 0.000 0.559 225 G N 1.430 110.398 108.800 0.281 0.000 2.380 225 G HA2 0.376 4.341 3.960 0.007 0.000 0.242 225 G HA3 0.376 4.341 3.960 0.007 0.000 0.242 225 G C 0.958 176.024 174.900 0.277 0.000 1.298 225 G CA 0.011 45.240 45.100 0.215 0.000 0.878 225 G HN 1.374 nan 8.290 nan 0.000 0.542 226 G N 1.119 110.016 108.800 0.162 0.000 2.195 226 G HA2 -0.277 3.687 3.960 0.007 0.000 0.246 226 G HA3 -0.277 3.687 3.960 0.007 0.000 0.246 226 G C 0.779 175.577 174.900 -0.170 0.000 0.984 226 G CA 0.863 45.957 45.100 -0.010 0.000 0.633 226 G HN 0.706 nan 8.290 nan 0.000 0.525 227 W N -0.747 120.650 121.300 0.160 0.000 3.520 227 W HA 0.570 5.232 4.660 0.005 0.000 0.223 227 W C 0.710 177.379 176.519 0.250 0.000 1.110 227 W CA 0.316 57.793 57.345 0.221 0.000 1.552 227 W CB 0.544 30.149 29.460 0.242 0.000 0.775 227 W HN 0.199 nan 8.180 nan 0.000 0.794 228 V N 2.212 122.402 119.914 0.460 0.000 2.435 228 V HA 0.179 4.303 4.120 0.007 0.000 0.290 228 V C -0.305 175.940 176.094 0.252 0.000 1.030 228 V CA -0.857 61.664 62.300 0.368 0.000 0.881 228 V CB 1.387 33.422 31.823 0.354 0.000 0.983 228 V HN -0.140 nan 8.190 nan 0.000 0.445 229 D N 3.897 124.434 120.400 0.228 0.000 2.382 229 D HA 0.015 4.659 4.640 0.007 0.000 0.259 229 D C 1.075 177.467 176.300 0.152 0.000 1.224 229 D CA 0.121 54.216 54.000 0.159 0.000 0.894 229 D CB 1.310 42.192 40.800 0.137 0.000 1.127 229 D HN 0.456 nan 8.370 nan 0.000 0.487 230 Q N 2.971 122.839 119.800 0.112 0.000 2.437 230 Q HA -0.072 4.272 4.340 0.007 0.000 0.210 230 Q C 0.620 176.669 176.000 0.081 0.000 0.972 230 Q CA 0.672 56.528 55.803 0.089 0.000 0.903 230 Q CB 0.077 28.853 28.738 0.063 0.000 0.967 230 Q HN 0.534 nan 8.270 nan 0.000 0.486 231 N N 0.683 119.433 118.700 0.082 0.000 2.336 231 N HA -0.019 4.726 4.740 0.007 0.000 0.189 231 N C 0.197 175.758 175.510 0.086 0.000 1.113 231 N CA 0.108 53.200 53.050 0.069 0.000 0.858 231 N CB 0.368 38.885 38.487 0.051 0.000 0.970 231 N HN 0.149 nan 8.380 nan 0.000 0.471 232 S N 1.921 117.697 115.700 0.127 0.000 2.579 232 S HA 0.248 4.722 4.470 0.007 0.000 0.275 232 S C -2.294 172.423 174.600 0.195 0.000 1.345 232 S CA -1.047 57.248 58.200 0.159 0.000 1.031 232 S CB 0.730 64.083 63.200 0.255 0.000 0.892 232 S HN 0.053 nan 8.310 nan 0.000 0.529 233 P HA 0.136 nan 4.420 nan 0.000 0.269 233 P C -0.705 176.777 177.300 0.303 0.000 1.209 233 P CA -0.439 62.786 63.100 0.209 0.000 0.776 233 P CB 0.419 32.230 31.700 0.185 0.000 0.876 234 V N 4.972 124.992 119.914 0.177 0.000 2.427 234 V HA -0.047 4.078 4.120 0.007 0.000 0.268 234 V C 2.023 178.162 176.094 0.074 0.000 1.046 234 V CA -0.092 62.256 62.300 0.079 0.000 0.970 234 V CB 0.381 32.212 31.823 0.013 0.000 1.001 234 V HN 0.547 nan 8.190 nan 0.000 0.476 235 L N 5.784 127.001 121.223 -0.009 0.000 1.997 235 L HA -0.181 4.164 4.340 0.007 0.000 0.216 235 L C 1.893 178.662 176.870 -0.168 0.000 1.074 235 L CA 2.117 56.852 54.840 -0.176 0.000 0.763 235 L CB -0.289 41.577 42.059 -0.321 0.000 0.890 235 L HN 0.633 nan 8.230 nan 0.000 0.434 236 L N -0.505 120.642 121.223 -0.128 0.000 2.633 236 L HA -0.120 4.224 4.340 0.007 0.000 0.235 236 L C 1.195 178.035 176.870 -0.050 0.000 1.163 236 L CA 0.351 55.136 54.840 -0.093 0.000 0.859 236 L CB -0.714 41.294 42.059 -0.084 0.000 0.973 236 L HN 0.312 nan 8.230 nan 0.000 0.451 237 D N -0.474 119.913 120.400 -0.022 0.000 2.350 237 D HA -0.039 4.605 4.640 0.007 0.000 0.213 237 D C 0.800 177.119 176.300 0.031 0.000 1.031 237 D CA 0.249 54.255 54.000 0.009 0.000 0.861 237 D CB 0.059 40.877 40.800 0.029 0.000 0.926 237 D HN 0.145 nan 8.370 nan 0.000 0.520 238 E N 1.552 121.769 120.200 0.029 0.000 2.498 238 E HA -0.025 4.330 4.350 0.007 0.000 0.252 238 E C -1.769 174.851 176.600 0.033 0.000 1.025 238 E CA -1.047 55.392 56.400 0.066 0.000 0.938 238 E CB 1.144 30.857 29.700 0.021 0.000 0.947 238 E HN -0.048 nan 8.360 nan 0.000 0.478 239 P HA -0.200 nan 4.420 nan 0.000 0.216 239 P C 1.062 178.374 177.300 0.020 0.000 1.150 239 P CA 0.868 63.984 63.100 0.027 0.000 0.843 239 P CB 0.193 31.912 31.700 0.031 0.000 0.787 240 V N -0.770 119.159 119.914 0.024 0.000 2.407 240 V HA -0.218 3.906 4.120 0.007 0.000 0.248 240 V C 2.350 178.443 176.094 -0.003 0.000 1.055 240 V CA 1.581 63.889 62.300 0.013 0.000 1.049 240 V CB -1.100 30.731 31.823 0.012 0.000 0.662 240 V HN 0.110 nan 8.190 nan 0.000 0.455 241 L N 0.072 121.283 121.223 -0.021 0.000 2.156 241 L HA -0.014 4.331 4.340 0.007 0.000 0.208 241 L C 2.597 179.459 176.870 -0.014 0.000 1.095 241 L CA 1.480 56.298 54.840 -0.035 0.000 0.770 241 L CB -1.006 41.014 42.059 -0.066 0.000 0.914 241 L HN 0.458 nan 8.230 nan 0.000 0.439 242 G N -0.852 107.944 108.800 -0.007 0.000 2.404 242 G HA2 -0.208 3.756 3.960 0.007 0.000 0.215 242 G HA3 -0.208 3.756 3.960 0.007 0.000 0.215 242 G C 1.732 176.636 174.900 0.007 0.000 1.174 242 G CA 0.824 45.922 45.100 -0.003 0.000 0.780 242 G HN 0.312 nan 8.290 nan 0.000 0.537 243 S N 0.078 115.787 115.700 0.014 0.000 2.368 243 S HA -0.086 4.388 4.470 0.007 0.000 0.225 243 S C 2.248 176.874 174.600 0.043 0.000 1.030 243 S CA 1.407 59.619 58.200 0.021 0.000 0.999 243 S CB -0.264 62.948 63.200 0.021 0.000 0.844 243 S HN 0.379 nan 8.310 nan 0.000 0.459 244 M N 1.138 120.776 119.600 0.063 0.000 2.175 244 M HA -0.069 4.415 4.480 0.007 0.000 0.264 244 M C 2.145 178.543 176.300 0.162 0.000 1.063 244 M CA 1.254 56.639 55.300 0.143 0.000 1.119 244 M CB -0.307 32.361 32.600 0.114 0.000 1.377 244 M HN 0.381 nan 8.290 nan 0.000 0.415 245 A N 0.336 123.192 122.820 0.059 0.000 1.902 245 A HA -0.239 4.086 4.320 0.007 0.000 0.217 245 A C 2.098 179.691 177.584 0.015 0.000 1.181 245 A CA 2.096 54.142 52.037 0.015 0.000 0.623 245 A CB -0.700 18.289 19.000 -0.018 0.000 0.818 245 A HN 0.557 nan 8.150 nan 0.000 0.443 246 K N -0.090 120.318 120.400 0.013 0.000 2.057 246 K HA -0.178 4.146 4.320 0.007 0.000 0.206 246 K C 2.187 178.777 176.600 -0.017 0.000 1.050 246 K CA 1.724 58.007 56.287 -0.007 0.000 0.935 246 K CB -0.192 32.303 32.500 -0.009 0.000 0.715 246 K HN 0.455 nan 8.250 nan 0.000 0.439 247 K N -0.383 120.016 120.400 -0.002 0.000 2.063 247 K HA -0.186 4.138 4.320 0.007 0.000 0.208 247 K C 1.327 177.811 176.600 -0.194 0.000 1.048 247 K CA 1.639 57.872 56.287 -0.090 0.000 0.928 247 K CB -0.106 32.341 32.500 -0.089 0.000 0.713 247 K HN 0.214 nan 8.250 nan 0.000 0.442 248 Y N 0.252 120.503 120.300 -0.082 0.000 2.466 248 Y HA 0.107 4.662 4.550 0.007 0.000 0.272 248 Y C 0.351 176.132 175.900 -0.199 0.000 1.169 248 Y CA 0.186 58.207 58.100 -0.132 0.000 1.285 248 Y CB 0.156 38.507 38.460 -0.182 0.000 1.078 248 Y HN 0.248 nan 8.280 nan 0.000 0.523 249 N N 0.573 119.246 118.700 -0.045 0.000 2.758 249 N HA -0.199 4.545 4.740 0.007 0.000 0.248 249 N C -0.307 175.123 175.510 -0.135 0.000 1.076 249 N CA 0.387 53.391 53.050 -0.077 0.000 0.696 249 N CB -0.417 38.030 38.487 -0.067 0.000 0.979 249 N HN 0.155 nan 8.380 nan 0.000 0.550 250 R N -1.190 119.205 120.500 -0.174 0.000 3.412 250 R HA 0.649 4.993 4.340 0.007 0.000 0.216 250 R C 0.418 176.641 176.300 -0.127 0.000 1.677 250 R CA 0.339 56.294 56.100 -0.241 0.000 0.931 250 R CB -0.595 29.379 30.300 -0.543 0.000 2.019 250 R HN 0.363 nan 8.270 nan 0.000 0.537 251 T N -2.170 112.320 114.554 -0.108 0.000 2.901 251 T HA 0.395 4.749 4.350 0.007 0.000 0.293 251 T C -2.306 172.370 174.700 -0.040 0.000 1.084 251 T CA -1.842 60.225 62.100 -0.054 0.000 1.008 251 T CB 2.542 71.389 68.868 -0.034 0.000 1.170 251 T HN 0.007 nan 8.240 nan 0.000 0.509 252 P HA -0.063 nan 4.420 nan 0.000 0.216 252 P C 1.692 178.976 177.300 -0.027 0.000 1.153 252 P CA 1.756 64.836 63.100 -0.032 0.000 0.858 252 P CB -0.242 31.436 31.700 -0.037 0.000 0.789 253 A N -0.748 122.059 122.820 -0.022 0.000 1.902 253 A HA -0.179 4.145 4.320 0.007 0.000 0.217 253 A C 2.220 179.814 177.584 0.016 0.000 1.181 253 A CA 1.487 53.517 52.037 -0.013 0.000 0.623 253 A CB -1.668 17.326 19.000 -0.010 0.000 0.818 253 A HN 0.118 nan 8.150 nan 0.000 0.443 254 L N -0.274 120.972 121.223 0.038 0.000 2.083 254 L HA -0.171 4.173 4.340 0.007 0.000 0.209 254 L C 2.363 179.356 176.870 0.206 0.000 1.083 254 L CA 0.655 55.567 54.840 0.121 0.000 0.752 254 L CB -0.409 41.724 42.059 0.124 0.000 0.899 254 L HN 0.340 nan 8.230 nan 0.000 0.433 255 I N 0.098 120.739 120.570 0.119 0.000 2.202 255 I HA -0.236 3.938 4.170 0.007 0.000 0.242 255 I C 2.823 178.975 176.117 0.059 0.000 1.091 255 I CA 1.601 62.961 61.300 0.100 0.000 1.368 255 I CB -1.475 36.527 38.000 0.003 0.000 1.058 255 I HN 0.176 nan 8.210 nan 0.000 0.410 256 A N 0.899 123.734 122.820 0.025 0.000 1.933 256 A HA -0.137 4.187 4.320 0.007 0.000 0.218 256 A C 2.410 180.035 177.584 0.068 0.000 1.175 256 A CA 1.232 53.289 52.037 0.033 0.000 0.628 256 A CB -0.736 18.256 19.000 -0.012 0.000 0.814 256 A HN 0.393 nan 8.150 nan 0.000 0.444 257 L N -1.482 119.753 121.223 0.020 0.000 2.056 257 L HA -0.118 4.226 4.340 0.007 0.000 0.207 257 L C 2.736 179.551 176.870 -0.092 0.000 1.078 257 L CA 1.561 56.380 54.840 -0.035 0.000 0.749 257 L CB -0.385 41.635 42.059 -0.067 0.000 0.901 257 L HN 0.323 nan 8.230 nan 0.000 0.433 258 R N -0.433 120.002 120.500 -0.109 0.000 2.092 258 R HA -0.234 4.110 4.340 0.007 0.000 0.231 258 R C 2.290 178.513 176.300 -0.129 0.000 1.119 258 R CA 1.425 57.379 56.100 -0.244 0.000 0.970 258 R CB -0.813 29.217 30.300 -0.450 0.000 0.864 258 R HN 0.314 nan 8.270 nan 0.000 0.440 259 Y N 1.024 121.237 120.300 -0.144 0.000 2.114 259 Y HA -0.300 4.254 4.550 0.007 0.000 0.282 259 Y C 1.839 177.680 175.900 -0.098 0.000 1.165 259 Y CA 2.116 60.151 58.100 -0.107 0.000 1.148 259 Y CB -0.237 38.180 38.460 -0.071 0.000 0.972 259 Y HN 0.145 nan 8.280 nan 0.000 0.504 260 Q N 0.137 119.827 119.800 -0.184 0.000 2.079 260 Q HA -0.131 4.213 4.340 0.007 0.000 0.200 260 Q C 2.536 178.400 176.000 -0.227 0.000 0.974 260 Q CA 1.636 57.275 55.803 -0.273 0.000 0.840 260 Q CB -0.606 28.062 28.738 -0.117 0.000 0.898 260 Q HN 0.562 nan 8.270 nan 0.000 0.430 261 L N 0.694 121.806 121.223 -0.186 0.000 2.079 261 L HA -0.212 4.132 4.340 0.007 0.000 0.210 261 L C 2.272 179.046 176.870 -0.160 0.000 1.081 261 L CA 1.207 55.948 54.840 -0.165 0.000 0.752 261 L CB -0.360 41.577 42.059 -0.203 0.000 0.896 261 L HN 0.275 nan 8.230 nan 0.000 0.433 262 Q N -0.365 119.322 119.800 -0.188 0.000 2.482 262 Q HA -0.070 4.274 4.340 0.007 0.000 0.209 262 Q C 1.596 177.494 176.000 -0.169 0.000 0.961 262 Q CA 0.460 56.168 55.803 -0.159 0.000 0.945 262 Q CB 0.193 28.845 28.738 -0.143 0.000 1.012 262 Q HN 0.474 nan 8.270 nan 0.000 0.515 263 R N -0.934 119.432 120.500 -0.224 0.000 2.362 263 R HA 0.133 4.477 4.340 0.007 0.000 0.227 263 R C 0.807 177.016 176.300 -0.151 0.000 0.905 263 R CA 0.480 56.448 56.100 -0.219 0.000 1.067 263 R CB 0.777 30.875 30.300 -0.336 0.000 1.078 263 R HN 0.245 nan 8.270 nan 0.000 0.516 264 G N 1.604 110.328 108.800 -0.126 0.000 2.136 264 G HA2 -0.262 3.702 3.960 0.007 0.000 0.242 264 G HA3 -0.262 3.702 3.960 0.007 0.000 0.242 264 G C 0.108 174.957 174.900 -0.085 0.000 0.989 264 G CA -0.219 44.827 45.100 -0.091 0.000 0.682 264 G HN 0.221 nan 8.290 nan 0.000 0.522 265 I N 0.424 120.933 120.570 -0.101 0.000 2.440 265 I HA 0.403 4.577 4.170 0.007 0.000 0.294 265 I C 0.766 176.851 176.117 -0.054 0.000 0.995 265 I CA -1.040 60.211 61.300 -0.080 0.000 1.306 265 I CB 1.760 39.697 38.000 -0.105 0.000 1.407 265 I HN -0.126 nan 8.210 nan 0.000 0.501 266 V N 6.899 126.798 119.914 -0.025 0.000 2.432 266 V HA 0.199 4.323 4.120 0.007 0.000 0.275 266 V C 0.084 176.180 176.094 0.004 0.000 1.043 266 V CA -0.435 61.869 62.300 0.007 0.000 0.925 266 V CB 1.475 33.318 31.823 0.034 0.000 0.985 266 V HN 0.355 nan 8.190 nan 0.000 0.466 267 V N 7.018 126.927 119.914 -0.008 0.000 2.435 267 V HA 0.474 4.599 4.120 0.007 0.000 0.290 267 V C 0.053 176.122 176.094 -0.041 0.000 1.030 267 V CA -0.513 61.773 62.300 -0.023 0.000 0.881 267 V CB 1.593 33.388 31.823 -0.046 0.000 0.983 267 V HN 0.602 nan 8.190 nan 0.000 0.445 268 L N 4.490 125.689 121.223 -0.039 0.000 2.352 268 L HA 0.689 5.033 4.340 0.007 0.000 0.269 268 L C -0.219 176.610 176.870 -0.067 0.000 1.034 268 L CA -0.524 54.261 54.840 -0.092 0.000 0.806 268 L CB 1.953 43.972 42.059 -0.066 0.000 1.244 268 L HN 0.981 nan 8.230 nan 0.000 0.447 269 N N -1.005 117.613 118.700 -0.137 0.000 2.598 269 N HA 0.560 5.304 4.740 0.007 0.000 0.263 269 N C -1.569 173.726 175.510 -0.359 0.000 1.254 269 N CA -0.652 52.316 53.050 -0.138 0.000 0.863 269 N CB 2.277 40.758 38.487 -0.009 0.000 1.586 269 N HN 0.378 nan 8.380 nan 0.000 0.491 270 T N 0.320 114.685 114.554 -0.316 0.000 2.933 270 T HA 0.730 5.084 4.350 0.007 0.000 0.305 270 T C -1.584 173.016 174.700 -0.166 0.000 1.092 270 T CA -0.663 61.156 62.100 -0.469 0.000 1.008 270 T CB 1.475 70.069 68.868 -0.455 0.000 1.102 270 T HN 0.636 nan 8.240 nan 0.000 0.469 271 S N 1.407 117.102 115.700 -0.008 0.000 2.541 271 S HA 0.519 4.993 4.470 0.007 0.000 0.271 271 S C 0.058 174.717 174.600 0.098 0.000 1.133 271 S CA -0.752 57.472 58.200 0.041 0.000 0.876 271 S CB 0.938 64.182 63.200 0.072 0.000 1.105 271 S HN 0.631 nan 8.310 nan 0.000 0.470 272 L N 2.372 123.616 121.223 0.034 0.000 2.592 272 L HA 0.337 4.682 4.340 0.007 0.000 0.227 272 L C 0.294 177.183 176.870 0.033 0.000 1.127 272 L CA 0.338 55.201 54.840 0.037 0.000 0.884 272 L CB -0.165 41.892 42.059 -0.004 0.000 1.065 272 L HN 0.413 nan 8.230 nan 0.000 0.457 273 K N 0.653 121.072 120.400 0.033 0.000 2.265 273 K HA 0.124 4.448 4.320 0.007 0.000 0.267 273 K C 0.648 177.267 176.600 0.030 0.000 0.994 273 K CA -0.253 56.048 56.287 0.023 0.000 0.860 273 K CB 2.271 34.779 32.500 0.013 0.000 1.099 273 K HN -0.070 nan 8.250 nan 0.000 0.448 274 E N 2.367 122.578 120.200 0.019 0.000 2.097 274 E HA -0.307 4.047 4.350 0.007 0.000 0.196 274 E C 1.337 177.955 176.600 0.031 0.000 1.000 274 E CA 1.706 58.116 56.400 0.016 0.000 0.804 274 E CB 0.280 29.985 29.700 0.008 0.000 0.740 274 E HN 0.597 nan 8.360 nan 0.000 0.454 275 E N 0.451 120.668 120.200 0.028 0.000 2.118 275 E HA -0.178 4.177 4.350 0.007 0.000 0.195 275 E C 2.043 178.670 176.600 0.045 0.000 0.992 275 E CA 1.473 57.892 56.400 0.032 0.000 0.804 275 E CB 0.040 29.753 29.700 0.022 0.000 0.741 275 E HN 0.215 nan 8.360 nan 0.000 0.458 276 R N -0.412 120.116 120.500 0.047 0.000 2.093 276 R HA 0.087 4.431 4.340 0.007 0.000 0.224 276 R C 2.464 178.826 176.300 0.103 0.000 1.101 276 R CA 1.128 57.264 56.100 0.060 0.000 0.979 276 R CB -0.207 30.119 30.300 0.044 0.000 0.877 276 R HN 0.262 nan 8.270 nan 0.000 0.441 277 I N 1.169 121.804 120.570 0.108 0.000 2.226 277 I HA -0.307 3.868 4.170 0.007 0.000 0.245 277 I C 1.997 178.260 176.117 0.243 0.000 1.100 277 I CA 1.535 62.928 61.300 0.154 0.000 1.374 277 I CB -0.170 37.839 38.000 0.016 0.000 1.057 277 I HN 0.135 nan 8.210 nan 0.000 0.413 278 K N 0.416 120.905 120.400 0.149 0.000 2.057 278 K HA -0.217 4.107 4.320 0.007 0.000 0.206 278 K C 2.061 178.731 176.600 0.116 0.000 1.050 278 K CA 1.357 57.723 56.287 0.132 0.000 0.935 278 K CB -0.195 32.354 32.500 0.081 0.000 0.715 278 K HN 0.313 nan 8.250 nan 0.000 0.439 279 E N 1.626 121.884 120.200 0.097 0.000 2.085 279 E HA -0.218 4.136 4.350 0.007 0.000 0.194 279 E C 1.425 178.076 176.600 0.086 0.000 0.994 279 E CA 1.404 57.850 56.400 0.076 0.000 0.801 279 E CB -0.068 29.666 29.700 0.056 0.000 0.743 279 E HN 0.344 nan 8.360 nan 0.000 0.453 280 N N -0.316 118.458 118.700 0.123 0.000 2.272 280 N HA -0.152 4.592 4.740 0.007 0.000 0.185 280 N C 1.649 177.185 175.510 0.042 0.000 1.014 280 N CA 0.776 53.897 53.050 0.117 0.000 0.870 280 N CB -0.059 38.560 38.487 0.220 0.000 0.975 280 N HN 0.228 nan 8.380 nan 0.000 0.433 281 M N 0.836 120.463 119.600 0.046 0.000 2.460 281 M HA -0.086 4.398 4.480 0.007 0.000 0.263 281 M C 1.292 177.612 176.300 0.034 0.000 1.071 281 M CA 1.276 56.557 55.300 -0.031 0.000 1.096 281 M CB -0.433 32.146 32.600 -0.035 0.000 1.408 281 M HN 0.189 nan 8.290 nan 0.000 0.463 282 Q N -1.056 118.772 119.800 0.046 0.000 2.515 282 Q HA -0.038 4.306 4.340 0.007 0.000 0.212 282 Q C 1.901 177.954 176.000 0.090 0.000 0.970 282 Q CA 0.234 56.093 55.803 0.093 0.000 0.941 282 Q CB -0.033 28.765 28.738 0.101 0.000 0.998 282 Q HN 0.289 nan 8.270 nan 0.000 0.518 283 V N -0.150 119.700 119.914 -0.106 0.000 2.720 283 V HA -0.203 3.921 4.120 0.007 0.000 0.256 283 V C 0.990 176.783 176.094 -0.501 0.000 1.082 283 V CA 1.467 63.597 62.300 -0.283 0.000 1.101 283 V CB -0.276 31.258 31.823 -0.481 0.000 0.693 283 V HN 0.328 nan 8.190 nan 0.000 0.479 284 F N 0.302 120.143 119.950 -0.181 0.000 2.811 284 F HA 0.165 4.696 4.527 0.007 0.000 0.301 284 F C 2.109 177.836 175.800 -0.122 0.000 1.151 284 F CA 0.565 58.408 58.000 -0.262 0.000 1.412 284 F CB -0.203 38.558 39.000 -0.399 0.000 1.113 284 F HN 0.286 nan 8.300 nan 0.000 0.579 285 E N -0.449 119.830 120.200 0.131 0.000 2.474 285 E HA 0.065 4.420 4.350 0.007 0.000 0.194 285 E C -0.218 176.540 176.600 0.263 0.000 1.041 285 E CA 0.139 56.658 56.400 0.199 0.000 0.874 285 E CB 0.245 30.078 29.700 0.222 0.000 0.914 285 E HN 0.360 nan 8.360 nan 0.000 0.498 286 F N -0.928 119.035 119.950 0.021 0.000 2.685 286 F HA 0.613 5.144 4.527 0.007 0.000 0.315 286 F C -1.222 174.579 175.800 0.003 0.000 1.126 286 F CA -1.601 56.419 58.000 0.034 0.000 0.950 286 F CB 1.238 40.270 39.000 0.053 0.000 1.360 286 F HN -0.391 nan 8.300 nan 0.000 0.469 287 Q N 1.697 121.529 119.800 0.054 0.000 2.337 287 Q HA 0.629 4.973 4.340 0.007 0.000 0.270 287 Q C -1.905 174.136 176.000 0.069 0.000 1.043 287 Q CA -0.502 55.267 55.803 -0.057 0.000 0.794 287 Q CB 2.025 30.779 28.738 0.027 0.000 1.281 287 Q HN 0.873 nan 8.270 nan 0.000 0.446 288 L N 2.714 123.881 121.223 -0.093 0.000 2.326 288 L HA 0.448 4.792 4.340 0.007 0.000 0.278 288 L C 0.324 177.247 176.870 0.089 0.000 1.092 288 L CA -0.637 54.142 54.840 -0.101 0.000 0.810 288 L CB 1.314 43.277 42.059 -0.159 0.000 1.153 288 L HN 0.848 nan 8.230 nan 0.000 0.439 289 S N 0.859 116.702 115.700 0.239 0.000 2.584 289 S HA -0.006 4.469 4.470 0.007 0.000 0.270 289 S C 1.217 175.885 174.600 0.112 0.000 1.346 289 S CA -0.063 58.243 58.200 0.177 0.000 1.018 289 S CB 1.454 64.773 63.200 0.199 0.000 0.899 289 S HN 0.687 nan 8.310 nan 0.000 0.542 290 S N 1.169 116.916 115.700 0.079 0.000 2.370 290 S HA -0.176 4.298 4.470 0.007 0.000 0.226 290 S C 2.003 176.643 174.600 0.067 0.000 1.033 290 S CA 1.579 59.814 58.200 0.058 0.000 1.011 290 S CB -0.843 62.382 63.200 0.041 0.000 0.852 290 S HN 0.863 nan 8.310 nan 0.000 0.457 291 E N 0.987 121.230 120.200 0.072 0.000 2.077 291 E HA -0.176 4.178 4.350 0.007 0.000 0.193 291 E C 1.320 177.969 176.600 0.081 0.000 0.989 291 E CA 1.388 57.829 56.400 0.067 0.000 0.800 291 E CB -0.886 28.850 29.700 0.060 0.000 0.746 291 E HN 0.503 nan 8.360 nan 0.000 0.452 292 D N 0.338 120.807 120.400 0.114 0.000 2.224 292 D HA -0.038 4.606 4.640 0.007 0.000 0.205 292 D C 1.960 178.313 176.300 0.089 0.000 0.965 292 D CA 0.695 54.767 54.000 0.120 0.000 0.852 292 D CB -0.071 40.856 40.800 0.211 0.000 0.947 292 D HN 0.136 nan 8.370 nan 0.000 0.494 293 M N 0.500 120.163 119.600 0.106 0.000 2.159 293 M HA -0.103 4.382 4.480 0.007 0.000 0.263 293 M C 1.892 178.280 176.300 0.147 0.000 1.063 293 M CA 1.171 56.567 55.300 0.161 0.000 1.110 293 M CB -0.534 32.145 32.600 0.132 0.000 1.374 293 M HN -0.015 nan 8.290 nan 0.000 0.411 294 K N -0.423 120.032 120.400 0.092 0.000 2.097 294 K HA -0.064 4.260 4.320 0.007 0.000 0.205 294 K C 2.007 178.635 176.600 0.047 0.000 1.050 294 K CA 0.913 57.241 56.287 0.070 0.000 0.938 294 K CB -0.145 32.385 32.500 0.050 0.000 0.718 294 K HN 0.129 nan 8.250 nan 0.000 0.442 295 V N 1.932 121.868 119.914 0.036 0.000 2.343 295 V HA -0.227 3.897 4.120 0.007 0.000 0.247 295 V C 2.146 178.221 176.094 -0.031 0.000 1.051 295 V CA 1.582 63.890 62.300 0.013 0.000 1.036 295 V CB -0.394 31.443 31.823 0.023 0.000 0.654 295 V HN 0.285 nan 8.190 nan 0.000 0.451 296 L N -0.353 120.818 121.223 -0.087 0.000 2.141 296 L HA -0.137 4.207 4.340 0.007 0.000 0.209 296 L C 2.241 178.976 176.870 -0.224 0.000 1.094 296 L CA 1.172 55.839 54.840 -0.289 0.000 0.763 296 L CB -0.711 40.945 42.059 -0.670 0.000 0.908 296 L HN 0.335 nan 8.230 nan 0.000 0.437 297 D N 0.406 120.803 120.400 -0.006 0.000 2.218 297 D HA -0.118 4.526 4.640 0.007 0.000 0.204 297 D C 2.071 178.397 176.300 0.042 0.000 0.976 297 D CA 1.350 55.407 54.000 0.095 0.000 0.853 297 D CB -0.110 40.761 40.800 0.117 0.000 0.939 297 D HN 0.349 nan 8.370 nan 0.000 0.481 298 G N 0.044 108.854 108.800 0.017 0.000 2.744 298 G HA2 -0.056 3.908 3.960 0.007 0.000 0.211 298 G HA3 -0.056 3.908 3.960 0.007 0.000 0.211 298 G C 1.484 176.400 174.900 0.027 0.000 1.143 298 G CA -0.112 45.000 45.100 0.019 0.000 0.788 298 G HN 0.258 nan 8.290 nan 0.000 0.534 299 L N -0.013 121.232 121.223 0.037 0.000 2.554 299 L HA 0.135 4.479 4.340 0.007 0.000 0.226 299 L C 1.037 177.995 176.870 0.146 0.000 1.137 299 L CA -0.510 54.394 54.840 0.107 0.000 0.863 299 L CB -0.354 41.794 42.059 0.147 0.000 0.985 299 L HN 0.073 nan 8.230 nan 0.000 0.451 300 N N 1.956 120.711 118.700 0.093 0.000 2.357 300 N HA -0.119 4.625 4.740 0.007 0.000 0.257 300 N C 0.839 176.365 175.510 0.026 0.000 1.250 300 N CA 0.551 53.648 53.050 0.078 0.000 0.862 300 N CB 0.367 38.878 38.487 0.040 0.000 1.066 300 N HN 0.260 nan 8.380 nan 0.000 0.468 301 R N 1.420 121.923 120.500 0.006 0.000 2.518 301 R HA 0.204 4.549 4.340 0.007 0.000 0.419 301 R C -0.066 176.198 176.300 -0.059 0.000 0.902 301 R CA -0.486 55.573 56.100 -0.069 0.000 1.146 301 R CB -0.815 29.366 30.300 -0.199 0.000 1.652 301 R HN 0.515 nan 8.270 nan 0.000 0.555 302 N N 1.037 119.722 118.700 -0.025 0.000 2.727 302 N HA -0.218 4.526 4.740 0.007 0.000 0.249 302 N C -0.851 174.632 175.510 -0.045 0.000 1.048 302 N CA 0.987 54.019 53.050 -0.030 0.000 0.714 302 N CB -0.598 37.877 38.487 -0.020 0.000 0.959 302 N HN 0.579 nan 8.380 nan 0.000 0.544 303 M N 1.122 120.701 119.600 -0.035 0.000 2.111 303 M HA 0.279 4.763 4.480 0.007 0.000 0.351 303 M C -0.054 176.179 176.300 -0.112 0.000 1.214 303 M CA -0.253 54.980 55.300 -0.112 0.000 1.120 303 M CB 0.512 33.014 32.600 -0.163 0.000 1.443 303 M HN 0.189 nan 8.290 nan 0.000 0.429 304 R N 3.621 124.054 120.500 -0.112 0.000 2.204 304 R HA 0.205 4.550 4.340 0.007 0.000 0.341 304 R C -0.416 175.882 176.300 -0.004 0.000 1.035 304 R CA -0.079 55.984 56.100 -0.061 0.000 0.887 304 R CB 0.322 30.550 30.300 -0.120 0.000 1.114 304 R HN 0.851 nan 8.270 nan 0.000 0.473 305 Y N 3.417 123.839 120.300 0.204 0.000 2.242 305 Y HA -0.062 4.493 4.550 0.007 0.000 0.291 305 Y C 0.841 176.909 175.900 0.279 0.000 1.137 305 Y CA 0.822 59.049 58.100 0.212 0.000 1.181 305 Y CB 0.381 38.954 38.460 0.187 0.000 0.989 305 Y HN 0.410 nan 8.280 nan 0.000 0.527 306 I N 2.619 123.464 120.570 0.458 0.000 2.557 306 I HA 0.161 4.335 4.170 0.007 0.000 0.277 306 I C -1.933 174.451 176.117 0.445 0.000 1.106 306 I CA -1.476 60.137 61.300 0.521 0.000 1.180 306 I CB 1.252 39.610 38.000 0.597 0.000 1.392 306 I HN -0.066 nan 8.210 nan 0.000 0.506 307 P HA 0.033 nan 4.420 nan 0.000 0.249 307 P C 0.742 178.595 177.300 0.921 0.000 1.229 307 P CA 0.350 63.754 63.100 0.508 0.000 0.788 307 P CB 0.459 32.449 31.700 0.483 0.000 1.072 308 A N 0.152 123.484 122.820 0.855 0.000 2.687 308 A HA -0.150 4.174 4.320 0.007 0.000 0.299 308 A C 1.663 179.664 177.584 0.695 0.000 1.497 308 A CA 0.683 53.230 52.037 0.851 0.000 0.751 308 A CB -2.174 17.212 19.000 0.644 0.000 1.048 308 A HN 0.402 nan 8.150 nan 0.000 0.464 309 A N 0.269 123.352 122.820 0.437 0.000 1.978 309 A HA -0.057 4.267 4.320 0.007 0.000 0.220 309 A C 1.943 179.556 177.584 0.048 0.000 1.170 309 A CA 1.805 53.962 52.037 0.201 0.000 0.636 309 A CB -0.812 18.262 19.000 0.123 0.000 0.810 309 A HN 1.885 nan 8.150 nan 0.000 0.448 310 I N -5.190 115.375 120.570 -0.008 0.000 2.756 310 I HA -0.066 4.109 4.170 0.007 0.000 0.262 310 I C 1.624 177.704 176.117 -0.063 0.000 1.225 310 I CA 1.234 62.461 61.300 -0.122 0.000 1.472 310 I CB -0.404 37.415 38.000 -0.302 0.000 1.094 310 I HN 0.135 nan 8.210 nan 0.000 0.454 311 F N 1.737 121.722 119.950 0.058 0.000 2.765 311 F HA 0.282 4.813 4.527 0.007 0.000 0.302 311 F C 1.159 176.863 175.800 -0.161 0.000 1.111 311 F CA -0.175 57.869 58.000 0.074 0.000 1.359 311 F CB -0.031 38.988 39.000 0.033 0.000 1.097 311 F HN -0.155 nan 8.300 nan 0.000 0.577 312 K N 0.471 120.731 120.400 -0.232 0.000 2.484 312 K HA 0.249 4.574 4.320 0.007 0.000 0.280 312 K C 1.148 177.622 176.600 -0.210 0.000 1.013 312 K CA 1.036 56.947 56.287 -0.628 0.000 1.029 312 K CB 0.174 32.312 32.500 -0.603 0.000 0.902 312 K HN 0.372 nan 8.250 nan 0.000 0.481 313 G N 1.431 110.093 108.800 -0.230 0.000 2.259 313 G HA2 -0.238 3.726 3.960 0.007 0.000 0.217 313 G HA3 -0.238 3.726 3.960 0.007 0.000 0.217 313 G C -0.056 174.767 174.900 -0.129 0.000 1.001 313 G CA -0.337 44.742 45.100 -0.035 0.000 0.627 313 G HN 0.754 nan 8.290 nan 0.000 0.501 314 H N 2.873 121.596 119.070 -0.580 0.000 2.886 314 H HA 0.249 4.809 4.556 0.007 0.000 0.329 314 H C -1.018 174.105 175.328 -0.341 0.000 1.044 314 H CA -0.366 55.119 56.048 -0.939 0.000 1.456 314 H CB 1.436 30.622 29.762 -0.959 0.000 1.464 314 H HN 0.080 nan 8.280 nan 0.000 0.573 315 P HA -0.134 nan 4.420 nan 0.000 0.218 315 P C 0.564 177.880 177.300 0.027 0.000 1.146 315 P CA 1.256 64.295 63.100 -0.102 0.000 0.813 315 P CB 0.392 31.993 31.700 -0.164 0.000 0.778 316 N N -2.564 116.270 118.700 0.223 0.000 2.238 316 N HA 0.012 4.756 4.740 0.007 0.000 0.222 316 N C -0.415 175.013 175.510 -0.137 0.000 1.133 316 N CA -0.330 52.715 53.050 -0.009 0.000 0.854 316 N CB -0.143 38.285 38.487 -0.098 0.000 1.041 316 N HN 0.166 nan 8.380 nan 0.000 0.510 317 W N 4.879 126.039 121.300 -0.233 0.000 2.443 317 W HA 0.057 4.721 4.660 0.006 0.000 0.335 317 W C -1.315 174.975 176.519 -0.380 0.000 1.382 317 W CA -1.264 55.882 57.345 -0.331 0.000 1.305 317 W CB 0.716 30.073 29.460 -0.172 0.000 1.283 317 W HN 0.102 nan 8.180 nan 0.000 0.567 318 P HA -0.133 nan 4.420 nan 0.000 0.233 318 P C 0.638 177.394 177.300 -0.906 0.000 1.167 318 P CA 1.200 63.728 63.100 -0.953 0.000 0.770 318 P CB 0.048 31.147 31.700 -1.002 0.000 0.837 319 F N -1.076 118.204 119.950 -1.116 0.000 2.660 319 F HA 0.200 4.731 4.527 0.006 0.000 0.302 319 F C 1.897 177.367 175.800 -0.550 0.000 1.103 319 F CA -0.499 56.950 58.000 -0.919 0.000 1.340 319 F CB -0.984 37.373 39.000 -1.073 0.000 1.048 319 F HN -0.164 nan 8.300 nan 0.000 0.551 320 L N -0.330 120.809 121.223 -0.141 0.000 2.127 320 L HA 0.131 4.475 4.340 0.007 0.000 0.203 320 L C 0.722 177.646 176.870 0.091 0.000 1.080 320 L CA 1.224 56.180 54.840 0.194 0.000 0.768 320 L CB -0.394 41.839 42.059 0.290 0.000 0.924 320 L HN -0.167 nan 8.230 nan 0.000 0.444 321 D N 0.148 120.553 120.400 0.008 0.000 2.378 321 D HA -0.083 4.561 4.640 0.007 0.000 0.238 321 D C 1.082 177.422 176.300 0.066 0.000 1.180 321 D CA 0.315 54.319 54.000 0.007 0.000 0.895 321 D CB 0.772 41.522 40.800 -0.084 0.000 1.192 321 D HN 0.267 nan 8.370 nan 0.000 0.438 322 E N 0.290 120.559 120.200 0.116 0.000 2.130 322 E HA -0.202 4.152 4.350 0.007 0.000 0.196 322 E C -0.158 176.614 176.600 0.286 0.000 0.998 322 E CA 1.394 57.908 56.400 0.190 0.000 0.806 322 E CB 0.169 30.012 29.700 0.238 0.000 0.738 322 E HN 0.555 nan 8.360 nan 0.000 0.459 323 Y N 0.000 120.331 120.300 0.051 0.000 2.660 323 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 323 Y CA 0.000 58.131 58.100 0.052 0.000 1.940 323 Y CB 0.000 38.470 38.460 0.017 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758