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 2ipf_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 0.000 175.311 175.328 -0.028 0.000 0.993 6 H CA 0.000 55.943 56.048 -0.176 0.000 1.023 6 H CB 0.000 29.460 29.762 -0.504 0.000 1.292 7 C N 0.673 120.041 119.300 0.113 0.000 2.913 7 C HA 0.834 5.288 4.460 -0.010 0.000 0.322 7 C C 0.461 175.519 174.990 0.113 0.000 1.292 7 C CA -0.823 58.276 59.018 0.134 0.000 1.649 7 C CB 2.396 30.265 27.740 0.215 0.000 2.139 7 C HN 0.429 nan 8.230 nan 0.000 0.475 8 V N -0.614 119.326 119.914 0.044 0.000 3.001 8 V HA 0.711 4.825 4.120 -0.010 0.000 0.314 8 V C -0.757 175.239 176.094 -0.165 0.000 1.099 8 V CA -0.685 61.592 62.300 -0.037 0.000 0.989 8 V CB 1.616 33.413 31.823 -0.043 0.000 1.040 8 V HN 0.741 nan 8.190 nan 0.000 0.434 9 I N 2.985 123.390 120.570 -0.275 0.000 2.331 9 I HA 0.393 4.557 4.170 -0.010 0.000 0.292 9 I C -0.001 175.962 176.117 -0.257 0.000 0.998 9 I CA -0.352 60.669 61.300 -0.466 0.000 1.267 9 I CB 1.315 38.974 38.000 -0.569 0.000 1.386 9 I HN 0.488 nan 8.210 nan 0.000 0.476 10 L N 5.248 126.345 121.223 -0.210 0.000 2.466 10 L HA 0.146 4.480 4.340 -0.010 0.000 0.257 10 L C 1.401 178.217 176.870 -0.091 0.000 1.189 10 L CA -0.403 54.377 54.840 -0.101 0.000 0.813 10 L CB 0.374 42.416 42.059 -0.029 0.000 1.118 10 L HN 0.675 nan 8.230 nan 0.000 0.471 11 N N -0.274 118.399 118.700 -0.046 0.000 2.609 11 N HA -0.170 4.564 4.740 -0.010 0.000 0.190 11 N C 0.502 176.008 175.510 -0.007 0.000 1.157 11 N CA 0.791 53.824 53.050 -0.029 0.000 0.918 11 N CB -0.360 38.120 38.487 -0.011 0.000 0.978 11 N HN 0.662 nan 8.380 nan 0.000 0.448 12 D N -2.466 117.927 120.400 -0.012 0.000 2.402 12 D HA 0.221 4.855 4.640 -0.010 0.000 0.216 12 D C 1.209 177.494 176.300 -0.025 0.000 1.128 12 D CA 0.048 54.043 54.000 -0.009 0.000 0.833 12 D CB -0.256 40.519 40.800 -0.041 0.000 0.971 12 D HN 0.252 nan 8.370 nan 0.000 0.503 13 G N 0.175 108.942 108.800 -0.055 0.000 2.241 13 G HA2 -0.279 3.675 3.960 -0.010 0.000 0.244 13 G HA3 -0.279 3.675 3.960 -0.010 0.000 0.244 13 G C 0.248 175.104 174.900 -0.074 0.000 0.998 13 G CA -0.159 44.900 45.100 -0.069 0.000 0.621 13 G HN 0.407 nan 8.290 nan 0.000 0.519 14 N N 0.174 118.863 118.700 -0.018 0.000 2.503 14 N HA 0.533 5.267 4.740 -0.010 0.000 0.267 14 N C -0.494 175.028 175.510 0.021 0.000 1.214 14 N CA 0.304 53.418 53.050 0.107 0.000 0.959 14 N CB 0.330 38.905 38.487 0.147 0.000 1.142 14 N HN 0.076 nan 8.380 nan 0.000 0.455 15 F N 0.908 120.915 119.950 0.095 0.000 2.422 15 F HA 0.513 5.034 4.527 -0.011 0.000 0.333 15 F C 0.679 176.514 175.800 0.058 0.000 1.095 15 F CA -0.689 57.344 58.000 0.056 0.000 1.038 15 F CB 1.070 40.089 39.000 0.033 0.000 1.156 15 F HN 0.181 nan 8.300 nan 0.000 0.483 16 I N 4.742 125.315 120.570 0.005 0.000 2.533 16 I HA 0.473 4.637 4.170 -0.010 0.000 0.290 16 I C -2.748 173.232 176.117 -0.228 0.000 1.056 16 I CA -2.722 58.304 61.300 -0.456 0.000 1.057 16 I CB 2.418 39.966 38.000 -0.754 0.000 1.240 16 I HN 0.276 nan 8.210 nan 0.000 0.423 17 P HA 0.002 nan 4.420 nan 0.000 0.267 17 P C 0.895 178.284 177.300 0.148 0.000 1.205 17 P CA -0.260 62.886 63.100 0.076 0.000 0.765 17 P CB 0.822 32.641 31.700 0.198 0.000 0.828 18 V N 1.958 121.974 119.914 0.171 0.000 2.913 18 V HA -0.033 4.081 4.120 -0.010 0.000 0.260 18 V C 0.629 176.820 176.094 0.162 0.000 1.098 18 V CA 1.230 63.626 62.300 0.160 0.000 1.121 18 V CB -0.862 31.062 31.823 0.169 0.000 0.714 18 V HN 0.288 nan 8.190 nan 0.000 0.487 19 L N 1.572 122.928 121.223 0.222 0.000 2.349 19 L HA 0.931 5.265 4.340 -0.010 0.000 0.278 19 L C 0.035 176.990 176.870 0.141 0.000 0.996 19 L CA 0.096 55.023 54.840 0.145 0.000 0.825 19 L CB 1.166 43.306 42.059 0.135 0.000 1.243 19 L HN 0.208 nan 8.230 nan 0.000 0.412 20 G N 3.124 111.881 108.800 -0.073 0.000 2.519 20 G HA2 0.469 4.423 3.960 -0.010 0.000 0.307 20 G HA3 0.469 4.423 3.960 -0.010 0.000 0.307 20 G C -1.879 172.916 174.900 -0.176 0.000 1.266 20 G CA -0.533 44.346 45.100 -0.368 0.000 0.970 20 G HN 0.433 nan 8.290 nan 0.000 0.481 21 F N 1.976 121.633 119.950 -0.489 0.000 2.405 21 F HA 0.625 5.146 4.527 -0.010 0.000 0.355 21 F C 0.692 176.327 175.800 -0.275 0.000 1.121 21 F CA -0.706 56.936 58.000 -0.597 0.000 1.112 21 F CB 1.335 39.734 39.000 -1.001 0.000 1.126 21 F HN 0.554 nan 8.300 nan 0.000 0.481 22 G N 2.726 111.064 108.800 -0.770 0.000 2.390 22 G HA2 0.367 4.321 3.960 -0.010 0.000 0.270 22 G HA3 0.367 4.321 3.960 -0.010 0.000 0.270 22 G C 0.372 174.964 174.900 -0.513 0.000 1.211 22 G CA -0.077 44.742 45.100 -0.468 0.000 0.842 22 G HN 0.813 nan 8.290 nan 0.000 0.519 23 T N -1.051 113.435 114.554 -0.113 0.000 3.176 23 T HA 0.534 4.878 4.350 -0.010 0.000 0.263 23 T C 0.915 175.569 174.700 -0.078 0.000 1.021 23 T CA 0.276 62.389 62.100 0.021 0.000 0.905 23 T CB 0.306 69.332 68.868 0.262 0.000 1.057 23 T HN 0.747 nan 8.240 nan 0.000 0.558 24 A N 1.656 124.257 122.820 -0.363 0.000 2.401 24 A HA 0.714 5.027 4.320 -0.010 0.000 0.259 24 A C -0.161 177.279 177.584 -0.240 0.000 1.103 24 A CA -0.529 51.119 52.037 -0.648 0.000 0.789 24 A CB 0.227 18.519 19.000 -1.180 0.000 1.035 24 A HN 0.619 nan 8.150 nan 0.000 0.491 25 L N 2.812 123.956 121.223 -0.131 0.000 2.354 25 L HA 0.447 4.781 4.340 -0.010 0.000 0.269 25 L C -2.286 174.622 176.870 0.064 0.000 1.005 25 L CA -2.134 52.695 54.840 -0.017 0.000 0.819 25 L CB 2.168 44.222 42.059 -0.007 0.000 1.311 25 L HN 0.459 nan 8.230 nan 0.000 0.423 26 P HA 0.028 nan 4.420 nan 0.000 0.269 26 P C 0.499 177.842 177.300 0.073 0.000 1.215 26 P CA -0.464 62.696 63.100 0.101 0.000 0.780 26 P CB 0.705 32.392 31.700 -0.023 0.000 0.898 27 L N 2.575 123.854 121.223 0.094 0.000 2.129 27 L HA -0.220 4.113 4.340 -0.010 0.000 0.212 27 L C 1.494 178.387 176.870 0.038 0.000 1.087 27 L CA 2.048 56.925 54.840 0.062 0.000 0.757 27 L CB -0.931 41.173 42.059 0.074 0.000 0.896 27 L HN 0.305 nan 8.230 nan 0.000 0.434 28 E N -1.110 119.107 120.200 0.030 0.000 2.472 28 E HA -0.025 4.319 4.350 -0.010 0.000 0.200 28 E C 0.506 177.110 176.600 0.005 0.000 1.046 28 E CA 0.342 56.750 56.400 0.014 0.000 0.871 28 E CB -0.530 29.174 29.700 0.006 0.000 0.806 28 E HN 0.435 nan 8.360 nan 0.000 0.533 29 C N 2.463 121.766 119.300 0.005 0.000 2.365 29 C HA 0.396 4.850 4.460 -0.010 0.000 0.351 29 C C -2.067 172.916 174.990 -0.010 0.000 1.240 29 C CA -1.802 57.212 59.018 -0.006 0.000 2.062 29 C CB 0.778 28.513 27.740 -0.008 0.000 2.387 29 C HN 0.235 nan 8.230 nan 0.000 0.537 30 P HA 0.133 nan 4.420 nan 0.000 0.276 30 P C 0.363 177.618 177.300 -0.076 0.000 1.230 30 P CA 0.019 63.096 63.100 -0.039 0.000 0.776 30 P CB 0.694 32.365 31.700 -0.048 0.000 0.888 31 K N 1.719 122.078 120.400 -0.068 0.000 2.160 31 K HA -0.120 4.194 4.320 -0.010 0.000 0.206 31 K C 1.888 178.237 176.600 -0.419 0.000 1.047 31 K CA 1.900 58.134 56.287 -0.089 0.000 0.930 31 K CB -1.000 31.551 32.500 0.085 0.000 0.720 31 K HN 0.638 nan 8.250 nan 0.000 0.450 32 S N 0.901 116.227 115.700 -0.623 0.000 2.469 32 S HA -0.142 4.322 4.470 -0.010 0.000 0.238 32 S C 1.886 176.289 174.600 -0.328 0.000 0.998 32 S CA 1.238 58.960 58.200 -0.798 0.000 0.957 32 S CB -0.056 62.904 63.200 -0.399 0.000 0.764 32 S HN 0.180 nan 8.310 nan 0.000 0.514 33 K N 2.400 122.689 120.400 -0.186 0.000 2.152 33 K HA 0.077 4.390 4.320 -0.010 0.000 0.206 33 K C 2.064 178.650 176.600 -0.023 0.000 1.048 33 K CA 1.278 57.521 56.287 -0.073 0.000 0.933 33 K CB -1.003 31.473 32.500 -0.039 0.000 0.721 33 K HN 0.426 nan 8.250 nan 0.000 0.447 34 A N 0.859 123.668 122.820 -0.018 0.000 1.978 34 A HA -0.227 4.086 4.320 -0.010 0.000 0.220 34 A C 2.103 179.742 177.584 0.092 0.000 1.170 34 A CA 1.953 54.042 52.037 0.086 0.000 0.636 34 A CB -0.559 18.522 19.000 0.135 0.000 0.810 34 A HN 0.450 nan 8.150 nan 0.000 0.448 35 K N -0.065 120.363 120.400 0.047 0.000 2.002 35 K HA -0.195 4.119 4.320 -0.010 0.000 0.209 35 K C 1.901 178.512 176.600 0.018 0.000 1.048 35 K CA 1.704 58.021 56.287 0.049 0.000 0.930 35 K CB -0.218 32.316 32.500 0.056 0.000 0.714 35 K HN 0.636 nan 8.250 nan 0.000 0.438 36 E N 0.744 120.947 120.200 0.004 0.000 2.085 36 E HA -0.207 4.136 4.350 -0.010 0.000 0.194 36 E C 2.157 178.753 176.600 -0.006 0.000 0.994 36 E CA 1.395 57.793 56.400 -0.003 0.000 0.801 36 E CB -0.148 29.548 29.700 -0.006 0.000 0.743 36 E HN 0.300 nan 8.360 nan 0.000 0.453 37 L N 0.688 121.924 121.223 0.021 0.000 2.056 37 L HA -0.144 4.190 4.340 -0.010 0.000 0.207 37 L C 2.563 179.370 176.870 -0.106 0.000 1.078 37 L CA 1.187 56.032 54.840 0.009 0.000 0.749 37 L CB -0.547 41.623 42.059 0.184 0.000 0.901 37 L HN 0.170 nan 8.230 nan 0.000 0.433 38 T N -0.448 114.110 114.554 0.007 0.000 2.788 38 T HA -0.170 4.174 4.350 -0.010 0.000 0.268 38 T C 1.930 176.579 174.700 -0.086 0.000 1.044 38 T CA 1.173 63.259 62.100 -0.024 0.000 1.139 38 T CB -0.035 68.804 68.868 -0.049 0.000 0.867 38 T HN 0.267 nan 8.240 nan 0.000 0.454 39 K N 0.524 120.887 120.400 -0.063 0.000 2.057 39 K HA 0.052 4.366 4.320 -0.010 0.000 0.206 39 K C 2.202 178.783 176.600 -0.032 0.000 1.050 39 K CA 1.065 57.327 56.287 -0.041 0.000 0.935 39 K CB -0.266 32.219 32.500 -0.024 0.000 0.715 39 K HN 0.333 nan 8.250 nan 0.000 0.439 40 I N 0.962 121.495 120.570 -0.062 0.000 2.226 40 I HA -0.271 3.892 4.170 -0.010 0.000 0.245 40 I C 2.501 178.573 176.117 -0.074 0.000 1.100 40 I CA 1.029 62.291 61.300 -0.063 0.000 1.374 40 I CB -0.375 37.578 38.000 -0.080 0.000 1.057 40 I HN 0.149 nan 8.210 nan 0.000 0.413 41 A N 1.066 123.762 122.820 -0.206 0.000 1.902 41 A HA -0.169 4.145 4.320 -0.010 0.000 0.217 41 A C 2.300 180.009 177.584 0.208 0.000 1.181 41 A CA 1.436 53.350 52.037 -0.204 0.000 0.623 41 A CB -0.776 17.759 19.000 -0.775 0.000 0.818 41 A HN 0.362 nan 8.150 nan 0.000 0.443 42 I N -0.085 120.618 120.570 0.222 0.000 2.179 42 I HA -0.251 3.913 4.170 -0.010 0.000 0.242 42 I C 1.761 177.932 176.117 0.090 0.000 1.088 42 I CA 1.571 62.995 61.300 0.205 0.000 1.357 42 I CB -0.444 37.622 38.000 0.110 0.000 1.051 42 I HN 0.240 nan 8.210 nan 0.000 0.409 43 D N 0.949 121.387 120.400 0.063 0.000 2.218 43 D HA -0.119 4.515 4.640 -0.010 0.000 0.204 43 D C 2.097 178.428 176.300 0.052 0.000 0.976 43 D CA 1.334 55.361 54.000 0.044 0.000 0.853 43 D CB -0.078 40.739 40.800 0.030 0.000 0.939 43 D HN 0.353 nan 8.370 nan 0.000 0.481 44 A N -0.591 122.282 122.820 0.088 0.000 2.167 44 A HA 0.376 4.689 4.320 -0.010 0.000 0.214 44 A C 1.788 179.394 177.584 0.036 0.000 1.151 44 A CA 1.338 53.434 52.037 0.098 0.000 0.735 44 A CB 0.028 19.145 19.000 0.195 0.000 0.802 44 A HN 0.280 nan 8.150 nan 0.000 0.467 45 G N -2.560 106.247 108.800 0.011 0.000 2.192 45 G HA2 -0.155 3.799 3.960 -0.010 0.000 0.193 45 G HA3 -0.155 3.799 3.960 -0.010 0.000 0.193 45 G C -0.069 174.693 174.900 -0.230 0.000 0.999 45 G CA -0.280 44.753 45.100 -0.111 0.000 0.659 45 G HN 0.237 nan 8.290 nan 0.000 0.503 46 F N 1.321 121.199 119.950 -0.121 0.000 2.443 46 F HA 0.563 5.084 4.527 -0.009 0.000 0.353 46 F C 1.600 177.310 175.800 -0.149 0.000 1.101 46 F CA 0.157 58.073 58.000 -0.139 0.000 1.226 46 F CB 0.816 39.658 39.000 -0.264 0.000 1.140 46 F HN 0.065 nan 8.300 nan 0.000 0.557 47 H N 0.451 119.701 119.070 0.301 0.000 3.205 47 H HA 0.039 4.589 4.556 -0.010 0.000 0.252 47 H C -0.163 175.469 175.328 0.507 0.000 1.015 47 H CA 0.135 56.441 56.048 0.429 0.000 1.192 47 H CB 0.300 30.237 29.762 0.292 0.000 1.474 47 H HN 0.588 nan 8.280 nan 0.000 0.484 48 H N -0.135 119.092 119.070 0.262 0.000 2.552 48 H HA 0.287 4.837 4.556 -0.011 0.000 0.311 48 H C -1.230 174.056 175.328 -0.070 0.000 1.071 48 H CA -0.440 55.761 56.048 0.254 0.000 1.307 48 H CB 0.284 30.130 29.762 0.140 0.000 1.416 48 H HN -0.147 nan 8.280 nan 0.000 0.464 49 F N 3.356 123.717 119.950 0.685 0.000 2.493 49 F HA 0.152 4.672 4.527 -0.011 0.000 0.329 49 F C -0.190 175.781 175.800 0.285 0.000 1.126 49 F CA -0.885 57.376 58.000 0.434 0.000 0.937 49 F CB 1.858 41.128 39.000 0.451 0.000 1.146 49 F HN 0.603 nan 8.300 nan 0.000 0.442 50 D N 1.752 122.296 120.400 0.240 0.000 2.256 50 D HA 0.569 5.203 4.640 -0.010 0.000 0.240 50 D C -0.669 175.691 176.300 0.101 0.000 1.062 50 D CA 0.114 54.182 54.000 0.114 0.000 0.832 50 D CB 1.327 42.169 40.800 0.071 0.000 1.135 50 D HN 0.439 nan 8.370 nan 0.000 0.484 51 S N 1.982 117.653 115.700 -0.048 0.000 2.851 51 S HA 0.962 5.426 4.470 -0.010 0.000 0.313 51 S C -1.761 172.663 174.600 -0.294 0.000 1.163 51 S CA -0.214 58.014 58.200 0.047 0.000 0.850 51 S CB 1.243 64.489 63.200 0.077 0.000 1.245 51 S HN 0.773 nan 8.310 nan 0.000 0.558 52 A N 0.294 122.814 122.820 -0.500 0.000 2.599 52 A HA 0.561 4.875 4.320 -0.010 0.000 0.294 52 A C 0.606 177.990 177.584 -0.332 0.000 1.055 52 A CA 0.219 51.881 52.037 -0.625 0.000 0.683 52 A CB 0.349 18.578 19.000 -1.287 0.000 1.278 52 A HN 1.341 nan 8.150 nan 0.000 0.412 53 S N 0.564 116.206 115.700 -0.098 0.000 2.382 53 S HA -0.131 4.332 4.470 -0.010 0.000 0.228 53 S C 1.651 176.208 174.600 -0.072 0.000 1.027 53 S CA 1.922 60.118 58.200 -0.007 0.000 0.991 53 S CB -0.492 62.766 63.200 0.096 0.000 0.823 53 S HN 1.655 nan 8.310 nan 0.000 0.469 54 V N 0.834 120.644 119.914 -0.173 0.000 2.759 54 V HA -0.049 4.065 4.120 -0.010 0.000 0.256 54 V C 1.792 177.847 176.094 -0.065 0.000 1.080 54 V CA 1.224 63.335 62.300 -0.315 0.000 1.101 54 V CB -0.807 30.529 31.823 -0.813 0.000 0.698 54 V HN 0.712 nan 8.190 nan 0.000 0.477 55 Y N 0.028 120.275 120.300 -0.088 0.000 2.352 55 Y HA -0.063 4.479 4.550 -0.013 0.000 0.292 55 Y C 1.605 177.492 175.900 -0.022 0.000 1.136 55 Y CA 0.214 58.272 58.100 -0.070 0.000 1.227 55 Y CB 0.051 38.490 38.460 -0.035 0.000 0.991 55 Y HN 0.336 nan 8.280 nan 0.000 0.545 56 N N 0.124 118.909 118.700 0.142 0.000 2.747 56 N HA -0.154 4.580 4.740 -0.010 0.000 0.249 56 N C 0.462 176.064 175.510 0.154 0.000 1.107 56 N CA 1.401 54.514 53.050 0.105 0.000 0.707 56 N CB -1.650 36.887 38.487 0.084 0.000 1.054 56 N HN 0.577 nan 8.380 nan 0.000 0.555 57 T N -4.843 109.823 114.554 0.188 0.000 3.043 57 T HA 0.204 4.548 4.350 -0.010 0.000 0.272 57 T C 1.240 176.040 174.700 0.167 0.000 0.990 57 T CA -0.188 62.051 62.100 0.232 0.000 0.897 57 T CB 0.615 69.619 68.868 0.227 0.000 1.111 57 T HN 0.124 nan 8.240 nan 0.000 0.529 58 E N 2.323 122.586 120.200 0.105 0.000 2.085 58 E HA -0.207 4.137 4.350 -0.010 0.000 0.194 58 E C 1.807 178.342 176.600 -0.109 0.000 0.994 58 E CA 1.764 58.191 56.400 0.045 0.000 0.801 58 E CB -0.110 29.612 29.700 0.037 0.000 0.743 58 E HN 0.754 nan 8.360 nan 0.000 0.453 59 D N 0.216 120.510 120.400 -0.176 0.000 2.144 59 D HA -0.201 4.433 4.640 -0.010 0.000 0.200 59 D C 1.704 177.845 176.300 -0.265 0.000 0.978 59 D CA 1.279 55.114 54.000 -0.276 0.000 0.833 59 D CB -0.686 39.918 40.800 -0.328 0.000 0.961 59 D HN 0.307 nan 8.370 nan 0.000 0.470 60 H N 0.201 119.248 119.070 -0.038 0.000 2.395 60 H HA 0.051 4.600 4.556 -0.012 0.000 0.299 60 H C 2.421 177.729 175.328 -0.034 0.000 1.070 60 H CA 0.975 57.009 56.048 -0.024 0.000 1.356 60 H CB -0.114 29.654 29.762 0.009 0.000 1.401 60 H HN 0.104 nan 8.280 nan 0.000 0.524 61 V N 0.479 120.445 119.914 0.087 0.000 2.358 61 V HA -0.144 3.970 4.120 -0.010 0.000 0.246 61 V C 2.768 178.798 176.094 -0.106 0.000 1.047 61 V CA 1.737 64.062 62.300 0.041 0.000 1.035 61 V CB -1.057 30.861 31.823 0.159 0.000 0.658 61 V HN 0.504 nan 8.190 nan 0.000 0.452 62 G N -0.702 107.947 108.800 -0.252 0.000 2.442 62 G HA2 -0.304 3.650 3.960 -0.010 0.000 0.219 62 G HA3 -0.304 3.650 3.960 -0.010 0.000 0.219 62 G C 1.530 176.315 174.900 -0.192 0.000 1.141 62 G CA 1.004 45.835 45.100 -0.449 0.000 0.763 62 G HN 0.574 nan 8.290 nan 0.000 0.554 63 E N 0.365 120.491 120.200 -0.124 0.000 2.077 63 E HA -0.034 4.309 4.350 -0.010 0.000 0.193 63 E C 2.781 179.364 176.600 -0.028 0.000 0.989 63 E CA 0.946 57.313 56.400 -0.054 0.000 0.800 63 E CB -0.221 29.465 29.700 -0.024 0.000 0.746 63 E HN 0.348 nan 8.360 nan 0.000 0.452 64 A N 0.992 123.793 122.820 -0.033 0.000 1.877 64 A HA -0.156 4.158 4.320 -0.010 0.000 0.216 64 A C 2.152 179.701 177.584 -0.058 0.000 1.186 64 A CA 1.296 53.308 52.037 -0.041 0.000 0.620 64 A CB -0.585 18.382 19.000 -0.055 0.000 0.822 64 A HN 0.319 nan 8.150 nan 0.000 0.443 65 I N -0.967 119.561 120.570 -0.070 0.000 2.179 65 I HA -0.255 3.909 4.170 -0.010 0.000 0.242 65 I C 2.757 178.893 176.117 0.033 0.000 1.088 65 I CA 1.346 62.627 61.300 -0.030 0.000 1.357 65 I CB -0.357 37.687 38.000 0.072 0.000 1.051 65 I HN 0.282 nan 8.210 nan 0.000 0.409 66 R N 0.007 120.549 120.500 0.069 0.000 2.115 66 R HA -0.137 4.197 4.340 -0.010 0.000 0.230 66 R C 2.535 178.848 176.300 0.020 0.000 1.111 66 R CA 1.493 57.629 56.100 0.060 0.000 0.976 66 R CB -0.386 29.958 30.300 0.074 0.000 0.870 66 R HN 0.275 nan 8.270 nan 0.000 0.445 67 S N 0.680 116.385 115.700 0.008 0.000 2.368 67 S HA -0.092 4.372 4.470 -0.010 0.000 0.224 67 S C 1.743 176.346 174.600 0.005 0.000 1.029 67 S CA 1.117 59.319 58.200 0.004 0.000 0.988 67 S CB 0.103 63.303 63.200 -0.000 0.000 0.838 67 S HN 0.113 nan 8.310 nan 0.000 0.462 68 K N 0.796 121.198 120.400 0.003 0.000 2.288 68 K HA 0.170 4.484 4.320 -0.010 0.000 0.201 68 K C 1.915 178.526 176.600 0.019 0.000 1.048 68 K CA 0.616 56.909 56.287 0.011 0.000 0.956 68 K CB -0.372 32.132 32.500 0.008 0.000 0.746 68 K HN 0.498 nan 8.250 nan 0.000 0.461 69 I N 0.616 121.194 120.570 0.014 0.000 2.333 69 I HA -0.176 3.987 4.170 -0.010 0.000 0.246 69 I C 2.342 178.463 176.117 0.007 0.000 1.106 69 I CA 0.802 62.107 61.300 0.009 0.000 1.411 69 I CB -0.307 37.687 38.000 -0.010 0.000 1.082 69 I HN -0.014 nan 8.210 nan 0.000 0.420 70 A N 1.210 124.034 122.820 0.006 0.000 1.933 70 A HA -0.238 4.076 4.320 -0.010 0.000 0.218 70 A C 1.665 179.253 177.584 0.006 0.000 1.175 70 A CA 2.117 54.157 52.037 0.005 0.000 0.628 70 A CB -0.621 18.382 19.000 0.005 0.000 0.814 70 A HN 0.597 nan 8.150 nan 0.000 0.444 71 D N -2.263 118.142 120.400 0.009 0.000 2.325 71 D HA 0.310 4.944 4.640 -0.010 0.000 0.225 71 D C 1.049 177.357 176.300 0.013 0.000 1.096 71 D CA 0.649 54.654 54.000 0.010 0.000 0.844 71 D CB -0.661 40.145 40.800 0.010 0.000 0.925 71 D HN 0.721 nan 8.370 nan 0.000 0.513 72 G N -0.376 108.433 108.800 0.015 0.000 2.148 72 G HA2 -0.364 3.589 3.960 -0.010 0.000 0.254 72 G HA3 -0.364 3.589 3.960 -0.010 0.000 0.254 72 G C 1.103 176.021 174.900 0.029 0.000 0.981 72 G CA 0.768 45.880 45.100 0.019 0.000 0.670 72 G HN 0.379 nan 8.290 nan 0.000 0.528 73 T N -0.941 113.633 114.554 0.034 0.000 2.857 73 T HA 0.298 4.641 4.350 -0.010 0.000 0.266 73 T C 1.225 175.969 174.700 0.074 0.000 1.048 73 T CA 1.810 63.937 62.100 0.046 0.000 1.139 73 T CB -0.004 68.888 68.868 0.040 0.000 0.874 73 T HN 1.558 nan 8.240 nan 0.000 0.455 74 V N -1.622 118.339 119.914 0.078 0.000 3.188 74 V HA 0.672 4.786 4.120 -0.010 0.000 0.305 74 V C -1.438 174.702 176.094 0.078 0.000 1.232 74 V CA -1.725 60.646 62.300 0.119 0.000 1.043 74 V CB 2.401 34.334 31.823 0.183 0.000 1.068 74 V HN -0.027 nan 8.190 nan 0.000 0.439 75 R N 0.375 120.922 120.500 0.079 0.000 2.604 75 R HA 0.571 4.905 4.340 -0.010 0.000 0.287 75 R C 0.836 177.153 176.300 0.028 0.000 0.970 75 R CA -0.906 55.214 56.100 0.034 0.000 0.946 75 R CB 1.704 32.015 30.300 0.018 0.000 1.127 75 R HN 0.857 nan 8.270 nan 0.000 0.473 76 R N 2.179 122.663 120.500 -0.026 0.000 2.105 76 R HA -0.190 4.144 4.340 -0.010 0.000 0.239 76 R C 1.380 177.680 176.300 -0.000 0.000 1.135 76 R CA 2.302 58.348 56.100 -0.089 0.000 0.967 76 R CB -0.152 30.039 30.300 -0.181 0.000 0.861 76 R HN 0.811 nan 8.270 nan 0.000 0.442 77 E N -0.920 119.299 120.200 0.032 0.000 2.338 77 E HA -0.162 4.182 4.350 -0.010 0.000 0.197 77 E C 0.542 177.173 176.600 0.051 0.000 1.007 77 E CA 1.289 57.721 56.400 0.054 0.000 0.849 77 E CB -0.081 29.626 29.700 0.012 0.000 0.774 77 E HN 0.347 nan 8.360 nan 0.000 0.506 78 D N 0.392 120.820 120.400 0.047 0.000 2.354 78 D HA 0.106 4.740 4.640 -0.010 0.000 0.209 78 D C 0.405 176.798 176.300 0.156 0.000 1.015 78 D CA 0.168 54.174 54.000 0.010 0.000 0.867 78 D CB 0.407 41.169 40.800 -0.063 0.000 0.933 78 D HN 0.153 nan 8.370 nan 0.000 0.520 79 I N 0.950 121.662 120.570 0.237 0.000 2.428 79 I HA 0.162 4.325 4.170 -0.010 0.000 0.289 79 I C -0.283 176.059 176.117 0.375 0.000 1.019 79 I CA -0.571 60.958 61.300 0.382 0.000 1.351 79 I CB 0.723 38.894 38.000 0.284 0.000 1.412 79 I HN -0.192 nan 8.210 nan 0.000 0.513 80 F N 8.082 128.247 119.950 0.357 0.000 2.382 80 F HA 0.333 4.853 4.527 -0.011 0.000 0.361 80 F C -0.883 175.141 175.800 0.374 0.000 1.109 80 F CA -0.760 57.393 58.000 0.256 0.000 1.031 80 F CB 0.674 39.724 39.000 0.083 0.000 1.234 80 F HN 0.326 nan 8.300 nan 0.000 0.445 81 Y N 4.699 125.067 120.300 0.113 0.000 2.341 81 Y HA 0.568 5.111 4.550 -0.011 0.000 0.337 81 Y C -0.545 175.441 175.900 0.144 0.000 1.014 81 Y CA -0.356 57.906 58.100 0.271 0.000 1.111 81 Y CB 1.343 39.983 38.460 0.299 0.000 1.194 81 Y HN 0.508 nan 8.280 nan 0.000 0.462 82 T N 4.807 119.170 114.554 -0.319 0.000 2.807 82 T HA 0.471 4.815 4.350 -0.010 0.000 0.279 82 T C -0.918 173.550 174.700 -0.386 0.000 0.993 82 T CA -0.632 61.371 62.100 -0.161 0.000 0.970 82 T CB 1.392 70.332 68.868 0.120 0.000 0.950 82 T HN 0.596 nan 8.240 nan 0.000 0.441 83 S N 2.057 117.741 115.700 -0.028 0.000 2.709 83 S HA 0.792 5.256 4.470 -0.010 0.000 0.302 83 S C -1.572 173.059 174.600 0.051 0.000 1.127 83 S CA -0.858 57.384 58.200 0.071 0.000 0.905 83 S CB 0.987 64.398 63.200 0.353 0.000 1.151 83 S HN 0.632 nan 8.310 nan 0.000 0.510 84 K N 0.931 121.291 120.400 -0.068 0.000 2.523 84 K HA 0.481 4.795 4.320 -0.010 0.000 0.257 84 K C -1.651 174.844 176.600 -0.175 0.000 0.932 84 K CA -0.782 55.314 56.287 -0.319 0.000 0.812 84 K CB 2.081 34.318 32.500 -0.438 0.000 1.326 84 K HN 0.389 nan 8.250 nan 0.000 0.433 85 V N 3.547 123.242 119.914 -0.365 0.000 2.498 85 V HA 0.258 4.372 4.120 -0.010 0.000 0.279 85 V C -0.337 175.851 176.094 0.156 0.000 1.048 85 V CA -0.464 61.819 62.300 -0.028 0.000 0.967 85 V CB 0.432 32.208 31.823 -0.080 0.000 0.988 85 V HN 0.767 nan 8.190 nan 0.000 0.473 86 W N 6.294 127.621 121.300 0.045 0.000 2.161 86 W HA 0.166 4.817 4.660 -0.015 0.000 0.344 86 W C 1.178 177.737 176.519 0.067 0.000 1.262 86 W CA -0.559 56.816 57.345 0.049 0.000 1.270 86 W CB 1.361 30.824 29.460 0.005 0.000 1.126 86 W HN 0.805 nan 8.180 nan 0.000 0.598 87 C N 1.363 119.976 119.300 -1.145 0.000 2.398 87 C HA -0.274 4.180 4.460 -0.010 0.000 0.279 87 C C 2.617 177.428 174.990 -0.298 0.000 1.250 87 C CA 2.122 60.693 59.018 -0.745 0.000 1.786 87 C CB -2.023 25.156 27.740 -0.936 0.000 2.018 87 C HN 0.782 nan 8.230 nan 0.000 0.494 88 T N -2.630 111.813 114.554 -0.186 0.000 3.118 88 T HA -0.009 4.335 4.350 -0.010 0.000 0.260 88 T C 1.136 175.896 174.700 0.100 0.000 1.139 88 T CA 1.311 63.447 62.100 0.060 0.000 1.085 88 T CB -0.193 68.790 68.868 0.192 0.000 0.934 88 T HN 0.432 nan 8.240 nan 0.000 0.518 89 S N 0.253 116.012 115.700 0.099 0.000 2.754 89 S HA 0.447 4.911 4.470 -0.010 0.000 0.247 89 S C 1.213 175.884 174.600 0.119 0.000 1.031 89 S CA -0.476 57.802 58.200 0.130 0.000 1.014 89 S CB -0.034 63.262 63.200 0.160 0.000 0.918 89 S HN 0.381 nan 8.310 nan 0.000 0.519 90 L N 0.502 121.779 121.223 0.090 0.000 2.313 90 L HA 0.092 4.426 4.340 -0.010 0.000 0.214 90 L C 1.125 178.055 176.870 0.101 0.000 1.119 90 L CA 0.557 55.446 54.840 0.081 0.000 0.809 90 L CB -0.503 41.586 42.059 0.050 0.000 0.933 90 L HN 0.412 nan 8.230 nan 0.000 0.449 91 H N 1.566 120.671 119.070 0.057 0.000 3.001 91 H HA -0.021 4.529 4.556 -0.010 0.000 0.334 91 H C -1.622 173.741 175.328 0.058 0.000 1.034 91 H CA -0.899 55.183 56.048 0.056 0.000 1.420 91 H CB 0.901 30.694 29.762 0.052 0.000 1.405 91 H HN -0.183 nan 8.280 nan 0.000 0.593 92 P HA -0.205 nan 4.420 nan 0.000 0.217 92 P C 0.551 177.831 177.300 -0.034 0.000 1.151 92 P CA 1.850 64.824 63.100 -0.210 0.000 0.849 92 P CB 0.215 31.747 31.700 -0.281 0.000 0.787 93 E N -1.406 118.867 120.200 0.122 0.000 2.427 93 E HA 0.012 4.356 4.350 -0.010 0.000 0.196 93 E C 1.464 178.172 176.600 0.180 0.000 1.028 93 E CA 0.467 56.997 56.400 0.217 0.000 0.864 93 E CB -0.198 29.694 29.700 0.321 0.000 0.813 93 E HN 0.324 nan 8.360 nan 0.000 0.514 94 L N -0.598 120.742 121.223 0.195 0.000 2.672 94 L HA 0.061 4.395 4.340 -0.010 0.000 0.236 94 L C 2.002 178.951 176.870 0.132 0.000 1.092 94 L CA -0.059 54.871 54.840 0.149 0.000 0.887 94 L CB 0.290 42.446 42.059 0.162 0.000 1.168 94 L HN -0.035 nan 8.230 nan 0.000 0.502 95 V N 0.742 120.730 119.914 0.124 0.000 2.233 95 V HA -0.332 3.782 4.120 -0.010 0.000 0.247 95 V C 2.700 178.884 176.094 0.150 0.000 1.050 95 V CA 2.335 64.724 62.300 0.148 0.000 1.010 95 V CB -0.575 31.321 31.823 0.122 0.000 0.637 95 V HN 0.477 nan 8.190 nan 0.000 0.444 96 R N 0.223 120.776 120.500 0.088 0.000 2.091 96 R HA -0.178 4.156 4.340 -0.010 0.000 0.238 96 R C 2.280 178.601 176.300 0.034 0.000 1.136 96 R CA 1.745 57.869 56.100 0.041 0.000 0.959 96 R CB -0.548 29.764 30.300 0.020 0.000 0.856 96 R HN 0.487 nan 8.270 nan 0.000 0.437 97 A N -0.142 122.711 122.820 0.054 0.000 1.940 97 A HA -0.204 4.110 4.320 -0.010 0.000 0.219 97 A C 2.194 179.812 177.584 0.057 0.000 1.176 97 A CA 2.007 54.073 52.037 0.048 0.000 0.631 97 A CB -0.849 18.186 19.000 0.058 0.000 0.814 97 A HN 0.497 nan 8.150 nan 0.000 0.446 98 S N -0.895 114.864 115.700 0.097 0.000 2.368 98 S HA -0.125 4.339 4.470 -0.010 0.000 0.224 98 S C 1.926 176.588 174.600 0.102 0.000 1.029 98 S CA 1.455 59.732 58.200 0.129 0.000 0.988 98 S CB -0.425 62.897 63.200 0.203 0.000 0.838 98 S HN 0.512 nan 8.310 nan 0.000 0.462 99 L N 1.973 123.222 121.223 0.044 0.000 2.046 99 L HA 0.030 4.363 4.340 -0.010 0.000 0.208 99 L C 2.132 178.929 176.870 -0.122 0.000 1.077 99 L CA 2.037 56.763 54.840 -0.191 0.000 0.747 99 L CB -0.965 40.783 42.059 -0.518 0.000 0.896 99 L HN 0.352 nan 8.230 nan 0.000 0.432 100 E N -0.689 119.471 120.200 -0.066 0.000 2.110 100 E HA -0.258 4.086 4.350 -0.010 0.000 0.193 100 E C 2.276 178.857 176.600 -0.031 0.000 0.988 100 E CA 1.067 57.440 56.400 -0.045 0.000 0.804 100 E CB -0.207 29.479 29.700 -0.023 0.000 0.745 100 E HN 0.459 nan 8.360 nan 0.000 0.458 101 R N 0.673 121.168 120.500 -0.009 0.000 2.081 101 R HA -0.102 4.232 4.340 -0.010 0.000 0.235 101 R C 2.297 178.585 176.300 -0.020 0.000 1.131 101 R CA 1.527 57.625 56.100 -0.003 0.000 0.960 101 R CB 0.003 30.317 30.300 0.024 0.000 0.856 101 R HN -0.008 nan 8.270 nan 0.000 0.436 102 S N 0.888 116.581 115.700 -0.013 0.000 2.368 102 S HA -0.072 4.392 4.470 -0.010 0.000 0.224 102 S C 1.851 176.395 174.600 -0.093 0.000 1.029 102 S CA 1.047 59.232 58.200 -0.025 0.000 0.988 102 S CB -0.152 63.071 63.200 0.038 0.000 0.838 102 S HN 0.282 nan 8.310 nan 0.000 0.462 103 L N 1.247 122.418 121.223 -0.087 0.000 2.079 103 L HA -0.192 4.142 4.340 -0.010 0.000 0.210 103 L C 2.756 179.565 176.870 -0.101 0.000 1.081 103 L CA 1.350 56.132 54.840 -0.097 0.000 0.752 103 L CB -0.501 41.526 42.059 -0.053 0.000 0.896 103 L HN 0.335 nan 8.230 nan 0.000 0.433 104 Q N 0.369 120.123 119.800 -0.077 0.000 2.050 104 Q HA -0.196 4.138 4.340 -0.010 0.000 0.202 104 Q C 2.180 178.119 176.000 -0.102 0.000 0.980 104 Q CA 1.571 57.333 55.803 -0.068 0.000 0.840 104 Q CB 0.042 28.753 28.738 -0.045 0.000 0.898 104 Q HN 0.134 nan 8.270 nan 0.000 0.424 105 K N 0.085 120.414 120.400 -0.119 0.000 2.057 105 K HA -0.077 4.237 4.320 -0.010 0.000 0.207 105 K C 2.089 178.547 176.600 -0.237 0.000 1.049 105 K CA 1.220 57.416 56.287 -0.151 0.000 0.931 105 K CB -0.338 32.084 32.500 -0.130 0.000 0.714 105 K HN 0.335 nan 8.250 nan 0.000 0.440 106 L N 0.653 121.671 121.223 -0.341 0.000 2.240 106 L HA -0.054 4.280 4.340 -0.010 0.000 0.211 106 L C 0.338 176.924 176.870 -0.473 0.000 1.106 106 L CA 0.340 54.796 54.840 -0.639 0.000 0.793 106 L CB -0.180 41.204 42.059 -1.126 0.000 0.927 106 L HN 0.201 nan 8.230 nan 0.000 0.446 107 Q N -0.795 118.876 119.800 -0.215 0.000 2.487 107 Q HA -0.175 4.159 4.340 -0.010 0.000 0.279 107 Q C -0.563 175.519 176.000 0.136 0.000 1.228 107 Q CA 1.063 56.837 55.803 -0.048 0.000 0.873 107 Q CB -2.036 26.677 28.738 -0.042 0.000 1.260 107 Q HN 0.416 nan 8.270 nan 0.000 0.471 108 F N -0.979 118.862 119.950 -0.183 0.000 2.497 108 F HA 0.255 4.776 4.527 -0.009 0.000 0.331 108 F C 1.535 177.241 175.800 -0.157 0.000 1.060 108 F CA -1.113 56.750 58.000 -0.229 0.000 0.989 108 F CB 1.177 39.959 39.000 -0.364 0.000 1.245 108 F HN -0.171 nan 8.300 nan 0.000 0.486 109 D N 0.160 120.578 120.400 0.030 0.000 2.301 109 D HA 0.002 4.636 4.640 -0.010 0.000 0.206 109 D C -0.668 175.719 176.300 0.145 0.000 0.979 109 D CA 1.251 55.301 54.000 0.085 0.000 0.874 109 D CB 0.484 41.365 40.800 0.135 0.000 0.968 109 D HN 0.444 nan 8.370 nan 0.000 0.510 110 Y N -1.350 118.939 120.300 -0.017 0.000 2.656 110 Y HA 0.488 5.033 4.550 -0.010 0.000 0.334 110 Y C -1.005 174.911 175.900 0.027 0.000 1.179 110 Y CA -1.636 56.446 58.100 -0.030 0.000 1.050 110 Y CB 0.902 39.317 38.460 -0.075 0.000 1.308 110 Y HN -0.238 nan 8.280 nan 0.000 0.456 111 V N -1.288 118.662 119.914 0.060 0.000 2.769 111 V HA 0.531 4.645 4.120 -0.010 0.000 0.312 111 V C -0.530 175.643 176.094 0.131 0.000 1.058 111 V CA -0.480 61.885 62.300 0.109 0.000 0.952 111 V CB 1.910 33.874 31.823 0.234 0.000 1.019 111 V HN 0.942 nan 8.190 nan 0.000 0.445 112 D N 1.330 121.709 120.400 -0.035 0.000 2.194 112 D HA 0.208 4.841 4.640 -0.010 0.000 0.204 112 D C 0.048 176.159 176.300 -0.316 0.000 0.964 112 D CA 1.094 54.907 54.000 -0.312 0.000 0.846 112 D CB 0.259 40.438 40.800 -1.035 0.000 0.962 112 D HN 0.444 nan 8.370 nan 0.000 0.490 113 L N -0.386 120.742 121.223 -0.159 0.000 2.455 113 L HA 0.443 4.777 4.340 -0.010 0.000 0.264 113 L C -2.178 174.806 176.870 0.191 0.000 0.968 113 L CA -1.128 53.749 54.840 0.060 0.000 0.827 113 L CB 1.748 43.941 42.059 0.223 0.000 1.317 113 L HN -0.169 nan 8.230 nan 0.000 0.407 114 Y N 4.928 125.235 120.300 0.013 0.000 2.361 114 Y HA 0.768 5.311 4.550 -0.011 0.000 0.337 114 Y C -1.440 174.468 175.900 0.013 0.000 0.965 114 Y CA -1.103 56.999 58.100 0.004 0.000 1.091 114 Y CB 1.523 39.977 38.460 -0.010 0.000 1.182 114 Y HN 0.571 nan 8.280 nan 0.000 0.450 115 L N 6.095 127.141 121.223 -0.294 0.000 2.341 115 L HA 0.583 4.917 4.340 -0.010 0.000 0.267 115 L C -0.635 176.037 176.870 -0.330 0.000 1.009 115 L CA -1.177 53.522 54.840 -0.235 0.000 0.819 115 L CB 2.475 44.437 42.059 -0.162 0.000 1.323 115 L HN 0.482 nan 8.230 nan 0.000 0.425 116 I N 1.062 121.545 120.570 -0.144 0.000 2.379 116 I HA 0.035 4.199 4.170 -0.010 0.000 0.290 116 I C 1.202 177.330 176.117 0.017 0.000 1.063 116 I CA 0.047 61.325 61.300 -0.036 0.000 1.351 116 I CB 0.844 38.920 38.000 0.128 0.000 1.410 116 I HN 0.698 nan 8.210 nan 0.000 0.505 117 H N 6.058 125.073 119.070 -0.091 0.000 2.352 117 H HA -0.050 4.501 4.556 -0.008 0.000 0.299 117 H C -0.395 174.784 175.328 -0.249 0.000 1.097 117 H CA 1.461 57.425 56.048 -0.140 0.000 1.311 117 H CB 0.376 30.134 29.762 -0.006 0.000 1.377 117 H HN 0.517 nan 8.280 nan 0.000 0.504 118 Y N -1.850 118.484 120.300 0.057 0.000 2.544 118 Y HA 0.238 4.782 4.550 -0.010 0.000 0.342 118 Y C -2.060 173.717 175.900 -0.205 0.000 1.062 118 Y CA -2.516 55.493 58.100 -0.151 0.000 1.023 118 Y CB 2.270 40.414 38.460 -0.526 0.000 1.308 118 Y HN 0.000 nan 8.280 nan 0.000 0.457 119 P HA 0.126 nan 4.420 nan 0.000 0.243 119 P C -0.883 176.137 177.300 -0.467 0.000 1.668 119 P CA 0.574 63.386 63.100 -0.479 0.000 0.898 119 P CB -0.206 30.815 31.700 -1.131 0.000 1.637 120 M N 0.293 119.594 119.600 -0.498 0.000 2.035 120 M HA 0.475 4.949 4.480 -0.010 0.000 0.286 120 M C -0.120 175.994 176.300 -0.309 0.000 0.907 120 M CA -0.691 54.141 55.300 -0.780 0.000 0.935 120 M CB 2.497 34.282 32.600 -1.357 0.000 1.557 120 M HN -0.132 nan 8.290 nan 0.000 0.426 121 A N 4.441 127.272 122.820 0.019 0.000 2.407 121 A HA 0.781 5.095 4.320 -0.010 0.000 0.248 121 A C -0.508 177.218 177.584 0.237 0.000 1.082 121 A CA -0.089 52.007 52.037 0.099 0.000 0.785 121 A CB 0.513 19.589 19.000 0.127 0.000 1.020 121 A HN 0.895 nan 8.150 nan 0.000 0.489 122 L N 0.932 122.240 121.223 0.141 0.000 2.301 122 L HA 0.454 4.788 4.340 -0.010 0.000 0.264 122 L C 0.524 177.473 176.870 0.132 0.000 1.016 122 L CA -1.054 53.903 54.840 0.195 0.000 0.821 122 L CB 1.684 43.836 42.059 0.156 0.000 1.346 122 L HN 0.824 nan 8.230 nan 0.000 0.429 123 K N 1.997 122.469 120.400 0.120 0.000 2.491 123 K HA 0.062 4.376 4.320 -0.010 0.000 0.279 123 K C -2.314 174.333 176.600 0.078 0.000 1.026 123 K CA -0.974 55.362 56.287 0.081 0.000 1.070 123 K CB 0.493 33.028 32.500 0.058 0.000 0.887 123 K HN 0.157 nan 8.250 nan 0.000 0.481 124 P HA 0.159 nan 4.420 nan 0.000 0.269 124 P C -0.558 176.779 177.300 0.062 0.000 1.209 124 P CA -0.058 63.081 63.100 0.063 0.000 0.776 124 P CB 1.108 32.828 31.700 0.034 0.000 0.876 125 G N 1.076 109.921 108.800 0.075 0.000 2.353 125 G HA2 0.058 4.012 3.960 -0.010 0.000 0.308 125 G HA3 0.058 4.012 3.960 -0.010 0.000 0.308 125 G C 0.314 175.264 174.900 0.084 0.000 1.418 125 G CA -0.416 44.725 45.100 0.069 0.000 0.966 125 G HN 0.347 nan 8.290 nan 0.000 0.638 126 E N 0.004 120.247 120.200 0.072 0.000 2.085 126 E HA -0.094 4.250 4.350 -0.010 0.000 0.194 126 E C 1.167 177.819 176.600 0.086 0.000 0.994 126 E CA 1.735 58.178 56.400 0.073 0.000 0.801 126 E CB -0.029 29.706 29.700 0.058 0.000 0.743 126 E HN 0.621 nan 8.360 nan 0.000 0.453 127 E N 0.395 120.650 120.200 0.092 0.000 2.417 127 E HA -0.040 4.304 4.350 -0.010 0.000 0.261 127 E C 0.265 176.943 176.600 0.130 0.000 1.000 127 E CA 0.240 56.709 56.400 0.115 0.000 0.919 127 E CB 0.254 30.025 29.700 0.118 0.000 0.955 127 E HN 0.138 nan 8.360 nan 0.000 0.455 128 N N 3.483 122.248 118.700 0.108 0.000 2.409 128 N HA -0.052 4.681 4.740 -0.010 0.000 0.179 128 N C -0.431 174.983 175.510 -0.160 0.000 1.032 128 N CA 0.681 53.714 53.050 -0.030 0.000 0.898 128 N CB 0.054 38.312 38.487 -0.382 0.000 0.971 128 N HN 0.406 nan 8.380 nan 0.000 0.441 129 F N 1.614 121.714 119.950 0.250 0.000 2.523 129 F HA 0.331 4.850 4.527 -0.013 0.000 0.322 129 F C -2.155 173.717 175.800 0.120 0.000 1.361 129 F CA -2.133 56.000 58.000 0.221 0.000 1.151 129 F CB 1.146 40.252 39.000 0.176 0.000 1.391 129 F HN -0.199 nan 8.300 nan 0.000 0.566 130 P HA 0.145 nan 4.420 nan 0.000 0.267 130 P C -0.537 176.807 177.300 0.073 0.000 1.209 130 P CA 0.277 63.448 63.100 0.119 0.000 0.763 130 P CB 1.829 33.584 31.700 0.091 0.000 0.816 131 V N 0.447 120.389 119.914 0.046 0.000 3.040 131 V HA 0.569 4.683 4.120 -0.010 0.000 0.312 131 V C -0.118 175.970 176.094 -0.010 0.000 1.115 131 V CA -1.164 61.135 62.300 -0.001 0.000 0.998 131 V CB 1.883 33.709 31.823 0.006 0.000 1.042 131 V HN 0.506 nan 8.190 nan 0.000 0.433 132 D N 1.259 121.642 120.400 -0.028 0.000 2.478 132 D HA 0.276 4.910 4.640 -0.010 0.000 0.274 132 D C 0.676 176.986 176.300 0.017 0.000 1.234 132 D CA -0.264 53.734 54.000 -0.003 0.000 1.069 132 D CB 0.430 41.227 40.800 -0.004 0.000 1.113 132 D HN 0.565 nan 8.370 nan 0.000 0.571 133 E N -1.841 118.379 120.200 0.034 0.000 2.333 133 E HA -0.104 4.240 4.350 -0.010 0.000 0.198 133 E C 0.879 177.409 176.600 -0.116 0.000 1.007 133 E CA 1.069 57.449 56.400 -0.034 0.000 0.845 133 E CB -0.302 29.365 29.700 -0.055 0.000 0.766 133 E HN 0.455 nan 8.360 nan 0.000 0.507 134 H N -1.410 117.630 119.070 -0.051 0.000 2.551 134 H HA 0.308 4.862 4.556 -0.003 0.000 0.271 134 H C 1.192 176.484 175.328 -0.060 0.000 0.984 134 H CA 0.500 56.516 56.048 -0.054 0.000 1.164 134 H CB 0.724 30.449 29.762 -0.061 0.000 1.437 134 H HN 0.216 nan 8.280 nan 0.000 0.550 135 G N 0.814 109.630 108.800 0.025 0.000 2.148 135 G HA2 -0.317 3.637 3.960 -0.010 0.000 0.254 135 G HA3 -0.317 3.637 3.960 -0.010 0.000 0.254 135 G C 0.022 174.901 174.900 -0.034 0.000 0.981 135 G CA 0.004 45.098 45.100 -0.010 0.000 0.670 135 G HN 0.366 nan 8.290 nan 0.000 0.528 136 K N 0.056 120.428 120.400 -0.047 0.000 2.143 136 K HA 0.628 4.942 4.320 -0.010 0.000 0.272 136 K C 0.951 177.440 176.600 -0.185 0.000 1.001 136 K CA -0.854 55.358 56.287 -0.126 0.000 0.915 136 K CB 1.489 33.893 32.500 -0.160 0.000 1.047 136 K HN 0.178 nan 8.250 nan 0.000 0.458 137 L N 3.387 124.473 121.223 -0.228 0.000 2.514 137 L HA 0.027 4.361 4.340 -0.010 0.000 0.280 137 L C 0.188 176.786 176.870 -0.453 0.000 1.223 137 L CA 0.208 54.912 54.840 -0.227 0.000 0.864 137 L CB 0.114 42.090 42.059 -0.139 0.000 1.118 137 L HN 0.471 nan 8.230 nan 0.000 0.494 138 I N 3.586 124.018 120.570 -0.229 0.000 2.291 138 I HA 0.166 4.330 4.170 -0.010 0.000 0.290 138 I C -0.150 175.934 176.117 -0.055 0.000 1.050 138 I CA -0.439 60.728 61.300 -0.222 0.000 1.245 138 I CB 0.177 38.131 38.000 -0.075 0.000 1.405 138 I HN 0.270 nan 8.210 nan 0.000 0.478 139 F N 3.982 123.941 119.950 0.015 0.000 2.403 139 F HA 0.339 4.864 4.527 -0.003 0.000 0.320 139 F C 0.566 176.369 175.800 0.005 0.000 1.176 139 F CA -0.554 57.462 58.000 0.025 0.000 1.206 139 F CB 0.185 39.098 39.000 -0.147 0.000 1.235 139 F HN 0.381 nan 8.300 nan 0.000 0.565 140 D N -0.326 120.226 120.400 0.254 0.000 2.547 140 D HA 0.350 4.984 4.640 -0.010 0.000 0.231 140 D C -1.150 175.218 176.300 0.114 0.000 1.099 140 D CA -0.723 53.364 54.000 0.145 0.000 0.901 140 D CB 1.457 42.337 40.800 0.134 0.000 1.478 140 D HN 0.209 nan 8.370 nan 0.000 0.471 141 R N 1.677 122.225 120.500 0.080 0.000 2.215 141 R HA 0.536 4.870 4.340 -0.010 0.000 0.336 141 R C -1.050 175.303 176.300 0.089 0.000 0.996 141 R CA -0.679 55.457 56.100 0.060 0.000 0.847 141 R CB 0.983 31.304 30.300 0.034 0.000 1.127 141 R HN 0.220 nan 8.270 nan 0.000 0.465 142 V N 2.341 122.309 119.914 0.089 0.000 2.612 142 V HA 0.072 4.186 4.120 -0.010 0.000 0.301 142 V C -0.343 175.784 176.094 0.055 0.000 1.059 142 V CA -1.188 61.166 62.300 0.091 0.000 0.886 142 V CB 2.445 34.335 31.823 0.112 0.000 1.007 142 V HN 0.612 nan 8.190 nan 0.000 0.426 143 D N 3.157 123.580 120.400 0.039 0.000 2.450 143 D HA 0.152 4.786 4.640 -0.010 0.000 0.247 143 D C 1.162 177.489 176.300 0.046 0.000 1.162 143 D CA 0.167 54.185 54.000 0.029 0.000 0.879 143 D CB 1.014 41.828 40.800 0.024 0.000 1.163 143 D HN 0.472 nan 8.370 nan 0.000 0.472 144 L N 2.991 124.242 121.223 0.045 0.000 2.079 144 L HA -0.237 4.096 4.340 -0.010 0.000 0.210 144 L C 2.246 179.213 176.870 0.161 0.000 1.081 144 L CA 0.712 55.611 54.840 0.098 0.000 0.752 144 L CB -0.322 41.773 42.059 0.059 0.000 0.896 144 L HN 0.639 nan 8.230 nan 0.000 0.433 145 C N -0.621 118.750 119.300 0.117 0.000 2.446 145 C HA -0.010 4.444 4.460 -0.010 0.000 0.279 145 C C 3.080 178.166 174.990 0.160 0.000 1.366 145 C CA 0.463 59.575 59.018 0.157 0.000 1.763 145 C CB -0.950 26.845 27.740 0.091 0.000 1.929 145 C HN 0.598 nan 8.230 nan 0.000 0.509 146 A N 0.491 123.365 122.820 0.089 0.000 1.898 146 A HA -0.140 4.174 4.320 -0.010 0.000 0.216 146 A C 2.205 179.816 177.584 0.044 0.000 1.181 146 A CA 2.360 54.420 52.037 0.038 0.000 0.620 146 A CB -1.016 17.973 19.000 -0.018 0.000 0.819 146 A HN 0.521 nan 8.150 nan 0.000 0.442 147 T N -1.375 113.229 114.554 0.082 0.000 2.746 147 T HA -0.180 4.164 4.350 -0.010 0.000 0.267 147 T C 1.614 176.401 174.700 0.146 0.000 1.039 147 T CA 1.107 63.264 62.100 0.096 0.000 1.142 147 T CB -0.335 68.616 68.868 0.139 0.000 0.866 147 T HN 0.682 nan 8.240 nan 0.000 0.444 148 W N 2.056 123.377 121.300 0.035 0.000 2.363 148 W HA -0.129 4.524 4.660 -0.012 0.000 0.296 148 W C 2.173 178.719 176.519 0.044 0.000 1.212 148 W CA 1.438 58.807 57.345 0.040 0.000 1.260 148 W CB -0.124 29.360 29.460 0.041 0.000 1.131 148 W HN 0.389 nan 8.180 nan 0.000 0.530 149 E N 0.405 120.630 120.200 0.040 0.000 2.110 149 E HA -0.198 4.145 4.350 -0.010 0.000 0.193 149 E C 2.262 178.795 176.600 -0.111 0.000 0.988 149 E CA 1.524 57.894 56.400 -0.050 0.000 0.804 149 E CB -0.280 29.428 29.700 0.013 0.000 0.745 149 E HN 0.171 nan 8.360 nan 0.000 0.458 150 A N 0.733 123.504 122.820 -0.081 0.000 1.930 150 A HA -0.158 4.156 4.320 -0.010 0.000 0.217 150 A C 2.129 179.650 177.584 -0.106 0.000 1.175 150 A CA 1.276 53.274 52.037 -0.064 0.000 0.627 150 A CB -0.309 18.677 19.000 -0.024 0.000 0.815 150 A HN 0.259 nan 8.150 nan 0.000 0.443 151 M N -0.196 119.270 119.600 -0.224 0.000 2.117 151 M HA -0.135 4.338 4.480 -0.010 0.000 0.262 151 M C 1.872 177.968 176.300 -0.341 0.000 1.065 151 M CA 1.496 56.606 55.300 -0.317 0.000 1.114 151 M CB -1.510 30.678 32.600 -0.686 0.000 1.361 151 M HN 0.540 nan 8.290 nan 0.000 0.408 152 E N 0.264 120.213 120.200 -0.418 0.000 2.110 152 E HA -0.184 4.160 4.350 -0.010 0.000 0.193 152 E C 2.034 178.631 176.600 -0.005 0.000 0.988 152 E CA 1.044 57.365 56.400 -0.132 0.000 0.804 152 E CB -0.147 29.493 29.700 -0.100 0.000 0.745 152 E HN 0.525 nan 8.360 nan 0.000 0.458 153 K N 0.240 120.609 120.400 -0.052 0.000 2.097 153 K HA -0.097 4.216 4.320 -0.010 0.000 0.206 153 K C 2.245 178.833 176.600 -0.021 0.000 1.049 153 K CA 1.069 57.346 56.287 -0.017 0.000 0.933 153 K CB -0.148 32.338 32.500 -0.024 0.000 0.717 153 K HN 0.180 nan 8.250 nan 0.000 0.442 154 C N 1.156 120.430 119.300 -0.043 0.000 2.440 154 C HA -0.074 4.380 4.460 -0.010 0.000 0.278 154 C C 2.604 177.558 174.990 -0.060 0.000 1.295 154 C CA 0.607 59.594 59.018 -0.051 0.000 1.738 154 C CB -0.460 27.251 27.740 -0.049 0.000 1.987 154 C HN 0.485 nan 8.230 nan 0.000 0.492 155 K N 0.740 121.098 120.400 -0.070 0.000 2.062 155 K HA -0.133 4.181 4.320 -0.010 0.000 0.205 155 K C 1.404 177.963 176.600 -0.068 0.000 1.051 155 K CA 1.516 57.737 56.287 -0.109 0.000 0.941 155 K CB -0.202 32.162 32.500 -0.225 0.000 0.719 155 K HN 0.367 nan 8.250 nan 0.000 0.440 156 D N 0.284 120.692 120.400 0.013 0.000 2.269 156 D HA -0.075 4.559 4.640 -0.010 0.000 0.208 156 D C 1.335 177.636 176.300 0.001 0.000 0.963 156 D CA 0.925 54.950 54.000 0.042 0.000 0.864 156 D CB 0.205 41.060 40.800 0.091 0.000 0.936 156 D HN 0.357 nan 8.370 nan 0.000 0.505 157 A N -0.211 122.601 122.820 -0.015 0.000 2.251 157 A HA 0.385 4.699 4.320 -0.010 0.000 0.209 157 A C 1.781 179.346 177.584 -0.032 0.000 1.187 157 A CA 0.965 52.989 52.037 -0.020 0.000 0.823 157 A CB -0.105 18.883 19.000 -0.021 0.000 0.846 157 A HN 0.211 nan 8.150 nan 0.000 0.486 158 G N -0.854 107.918 108.800 -0.046 0.000 2.148 158 G HA2 -0.281 3.673 3.960 -0.010 0.000 0.254 158 G HA3 -0.281 3.673 3.960 -0.010 0.000 0.254 158 G C 0.771 175.650 174.900 -0.034 0.000 0.981 158 G CA 0.583 45.646 45.100 -0.062 0.000 0.670 158 G HN 0.462 nan 8.290 nan 0.000 0.528 159 L N -0.542 120.661 121.223 -0.033 0.000 2.313 159 L HA 0.246 4.580 4.340 -0.010 0.000 0.214 159 L C 1.424 178.287 176.870 -0.011 0.000 1.119 159 L CA 1.507 56.333 54.840 -0.024 0.000 0.809 159 L CB 0.243 42.255 42.059 -0.079 0.000 0.933 159 L HN 0.372 nan 8.230 nan 0.000 0.449 160 T N -1.431 113.105 114.554 -0.030 0.000 2.952 160 T HA 0.244 4.588 4.350 -0.010 0.000 0.305 160 T C 0.451 175.131 174.700 -0.035 0.000 1.064 160 T CA -0.664 61.434 62.100 -0.003 0.000 1.008 160 T CB 1.822 70.675 68.868 -0.025 0.000 1.078 160 T HN -0.023 nan 8.240 nan 0.000 0.459 161 K N 1.565 121.952 120.400 -0.022 0.000 2.116 161 K HA 0.201 4.515 4.320 -0.010 0.000 0.203 161 K C 0.403 176.948 176.600 -0.092 0.000 1.052 161 K CA 0.512 56.747 56.287 -0.086 0.000 0.952 161 K CB 0.194 32.643 32.500 -0.084 0.000 0.729 161 K HN 0.408 nan 8.250 nan 0.000 0.446 162 S N 0.181 115.856 115.700 -0.042 0.000 2.595 162 S HA 0.561 5.025 4.470 -0.010 0.000 0.281 162 S C -0.726 173.894 174.600 0.032 0.000 1.117 162 S CA -0.973 57.218 58.200 -0.014 0.000 0.873 162 S CB 1.972 65.215 63.200 0.071 0.000 1.108 162 S HN 0.241 nan 8.310 nan 0.000 0.477 163 I N -1.168 119.431 120.570 0.049 0.000 2.730 163 I HA 1.026 5.189 4.170 -0.010 0.000 0.298 163 I C 0.019 176.310 176.117 0.290 0.000 1.089 163 I CA -0.790 60.566 61.300 0.092 0.000 1.041 163 I CB 1.901 39.806 38.000 -0.158 0.000 1.235 163 I HN 0.769 nan 8.210 nan 0.000 0.423 164 G N 3.199 112.177 108.800 0.296 0.000 2.706 164 G HA2 0.707 4.660 3.960 -0.010 0.000 0.307 164 G HA3 0.707 4.660 3.960 -0.010 0.000 0.307 164 G C -1.141 173.810 174.900 0.086 0.000 1.307 164 G CA -0.169 45.071 45.100 0.233 0.000 0.790 164 G HN 1.097 nan 8.290 nan 0.000 0.503 165 V N -3.128 116.686 119.914 -0.167 0.000 3.158 165 V HA 0.960 5.074 4.120 -0.010 0.000 0.311 165 V C -0.426 175.537 176.094 -0.219 0.000 1.181 165 V CA -0.588 61.471 62.300 -0.401 0.000 1.054 165 V CB 1.429 32.500 31.823 -1.253 0.000 1.085 165 V HN 1.409 nan 8.190 nan 0.000 0.446 166 S N 0.334 115.963 115.700 -0.118 0.000 2.548 166 S HA 0.567 5.030 4.470 -0.010 0.000 0.276 166 S C -0.277 174.477 174.600 0.257 0.000 1.129 166 S CA 0.071 58.308 58.200 0.062 0.000 0.931 166 S CB 0.692 63.877 63.200 -0.025 0.000 1.068 166 S HN 1.357 nan 8.310 nan 0.000 0.480 167 N N 1.010 119.895 118.700 0.308 0.000 2.754 167 N HA -0.156 4.578 4.740 -0.010 0.000 0.248 167 N C -1.372 174.320 175.510 0.304 0.000 1.093 167 N CA 0.658 53.929 53.050 0.368 0.000 0.699 167 N CB -1.335 37.375 38.487 0.372 0.000 1.016 167 N HN 0.356 nan 8.380 nan 0.000 0.552 168 F N 1.272 121.233 119.950 0.018 0.000 2.422 168 F HA 0.418 4.939 4.527 -0.011 0.000 0.333 168 F C 1.094 176.882 175.800 -0.021 0.000 1.095 168 F CA -1.237 56.733 58.000 -0.050 0.000 1.038 168 F CB 0.870 39.840 39.000 -0.050 0.000 1.156 168 F HN 0.090 nan 8.300 nan 0.000 0.483 169 N N 1.520 120.224 118.700 0.006 0.000 2.478 169 N HA 0.098 4.832 4.740 -0.010 0.000 0.275 169 N C 0.849 176.350 175.510 -0.014 0.000 1.221 169 N CA -0.563 52.490 53.050 0.006 0.000 0.979 169 N CB -0.165 38.261 38.487 -0.103 0.000 1.202 169 N HN 0.597 nan 8.380 nan 0.000 0.564 170 Y N 0.447 120.612 120.300 -0.225 0.000 2.069 170 Y HA -0.250 4.294 4.550 -0.010 0.000 0.278 170 Y C 1.890 177.538 175.900 -0.421 0.000 1.175 170 Y CA 2.033 59.840 58.100 -0.488 0.000 1.134 170 Y CB -0.240 37.694 38.460 -0.876 0.000 0.965 170 Y HN 0.526 nan 8.280 nan 0.000 0.498 171 R N -0.009 119.973 120.500 -0.864 0.000 2.120 171 R HA -0.175 4.159 4.340 -0.010 0.000 0.234 171 R C 2.313 178.354 176.300 -0.432 0.000 1.123 171 R CA 1.781 57.393 56.100 -0.814 0.000 0.975 171 R CB -0.370 29.606 30.300 -0.541 0.000 0.866 171 R HN 0.586 nan 8.270 nan 0.000 0.446 172 Q N 0.404 120.031 119.800 -0.288 0.000 2.172 172 Q HA -0.057 4.277 4.340 -0.010 0.000 0.200 172 Q C 2.187 178.206 176.000 0.031 0.000 0.964 172 Q CA 0.943 56.640 55.803 -0.176 0.000 0.855 172 Q CB 0.006 28.531 28.738 -0.356 0.000 0.918 172 Q HN 0.345 nan 8.270 nan 0.000 0.444 173 L N 0.678 121.946 121.223 0.074 0.000 2.056 173 L HA -0.181 4.153 4.340 -0.010 0.000 0.207 173 L C 2.350 179.242 176.870 0.038 0.000 1.078 173 L CA 0.862 55.776 54.840 0.124 0.000 0.749 173 L CB -0.329 41.912 42.059 0.304 0.000 0.901 173 L HN 0.213 nan 8.230 nan 0.000 0.433 174 E N -0.094 120.075 120.200 -0.051 0.000 2.077 174 E HA -0.235 4.109 4.350 -0.010 0.000 0.193 174 E C 2.239 178.791 176.600 -0.081 0.000 0.989 174 E CA 1.338 57.703 56.400 -0.060 0.000 0.800 174 E CB -0.212 29.334 29.700 -0.257 0.000 0.746 174 E HN 0.516 nan 8.360 nan 0.000 0.452 175 M N 0.092 119.624 119.600 -0.113 0.000 2.106 175 M HA -0.199 4.274 4.480 -0.010 0.000 0.259 175 M C 2.138 178.396 176.300 -0.070 0.000 1.068 175 M CA 1.239 56.488 55.300 -0.086 0.000 1.100 175 M CB -0.191 32.357 32.600 -0.086 0.000 1.351 175 M HN 0.081 nan 8.290 nan 0.000 0.404 176 I N 0.111 120.621 120.570 -0.102 0.000 2.233 176 I HA -0.206 3.958 4.170 -0.010 0.000 0.243 176 I C 2.304 178.318 176.117 -0.172 0.000 1.093 176 I CA 1.477 62.651 61.300 -0.210 0.000 1.380 176 I CB -1.296 36.414 38.000 -0.483 0.000 1.067 176 I HN 0.344 nan 8.210 nan 0.000 0.413 177 L N 0.762 121.911 121.223 -0.122 0.000 2.127 177 L HA -0.202 4.132 4.340 -0.010 0.000 0.211 177 L C 1.576 178.430 176.870 -0.027 0.000 1.089 177 L CA 1.193 55.995 54.840 -0.063 0.000 0.757 177 L CB -0.559 41.495 42.059 -0.008 0.000 0.899 177 L HN 0.334 nan 8.230 nan 0.000 0.434 178 N N -0.060 118.625 118.700 -0.025 0.000 2.270 178 N HA -0.006 4.727 4.740 -0.010 0.000 0.198 178 N C 0.420 175.925 175.510 -0.009 0.000 1.117 178 N CA 0.147 53.190 53.050 -0.012 0.000 0.845 178 N CB 0.180 38.659 38.487 -0.014 0.000 0.980 178 N HN 0.278 nan 8.380 nan 0.000 0.486 179 K N 2.511 122.905 120.400 -0.009 0.000 2.472 179 K HA 0.075 4.389 4.320 -0.010 0.000 0.280 179 K C -2.450 174.163 176.600 0.020 0.000 1.028 179 K CA -1.048 55.247 56.287 0.013 0.000 1.045 179 K CB 0.461 32.983 32.500 0.038 0.000 0.902 179 K HN -0.139 nan 8.250 nan 0.000 0.478 180 P HA 0.042 nan 4.420 nan 0.000 0.267 180 P C 0.065 177.376 177.300 0.018 0.000 1.205 180 P CA 0.565 63.673 63.100 0.013 0.000 0.765 180 P CB 0.851 32.557 31.700 0.010 0.000 0.828 181 G N 2.038 110.843 108.800 0.009 0.000 2.148 181 G HA2 -0.281 3.673 3.960 -0.010 0.000 0.254 181 G HA3 -0.281 3.673 3.960 -0.010 0.000 0.254 181 G C 0.036 174.938 174.900 0.004 0.000 0.981 181 G CA -0.225 44.876 45.100 0.001 0.000 0.670 181 G HN 0.608 nan 8.290 nan 0.000 0.528 182 L N 0.230 121.468 121.223 0.026 0.000 2.615 182 L HA 0.389 4.722 4.340 -0.010 0.000 0.284 182 L C 1.464 178.329 176.870 -0.008 0.000 1.237 182 L CA 1.904 56.780 54.840 0.060 0.000 0.905 182 L CB 0.585 42.682 42.059 0.064 0.000 1.149 182 L HN 0.291 nan 8.230 nan 0.000 0.499 183 K N 3.588 123.954 120.400 -0.057 0.000 2.262 183 K HA 0.148 4.461 4.320 -0.010 0.000 0.200 183 K C -0.616 175.747 176.600 -0.394 0.000 1.058 183 K CA 0.197 56.280 56.287 -0.340 0.000 0.974 183 K CB 0.274 32.416 32.500 -0.597 0.000 0.910 183 K HN 0.642 nan 8.250 nan 0.000 0.484 184 Y N 1.493 121.912 120.300 0.198 0.000 2.373 184 Y HA 0.330 4.873 4.550 -0.011 0.000 0.336 184 Y C -0.754 175.373 175.900 0.378 0.000 0.979 184 Y CA -1.343 56.889 58.100 0.221 0.000 1.080 184 Y CB 1.817 40.373 38.460 0.158 0.000 1.190 184 Y HN -0.249 nan 8.280 nan 0.000 0.446 185 K N 3.910 124.526 120.400 0.361 0.000 2.258 185 K HA 0.248 4.562 4.320 -0.010 0.000 0.264 185 K C -2.632 174.117 176.600 0.249 0.000 1.007 185 K CA -1.652 54.749 56.287 0.190 0.000 0.941 185 K CB 0.189 32.730 32.500 0.068 0.000 0.966 185 K HN 0.257 nan 8.250 nan 0.000 0.480 186 P HA -0.080 nan 4.420 nan 0.000 0.271 186 P C 0.602 177.938 177.300 0.060 0.000 1.216 186 P CA -0.206 62.917 63.100 0.037 0.000 0.771 186 P CB 0.681 32.158 31.700 -0.372 0.000 0.864 187 V N 1.009 120.992 119.914 0.116 0.000 3.129 187 V HA 0.022 4.136 4.120 -0.010 0.000 0.259 187 V C 0.692 176.800 176.094 0.023 0.000 1.116 187 V CA 0.901 63.237 62.300 0.060 0.000 1.127 187 V CB -1.220 30.650 31.823 0.079 0.000 0.742 187 V HN 0.721 nan 8.190 nan 0.000 0.474 188 C N -1.075 118.235 119.300 0.016 0.000 3.321 188 C HA 0.765 5.219 4.460 -0.010 0.000 0.329 188 C C -1.057 173.915 174.990 -0.031 0.000 1.394 188 C CA -0.640 58.377 59.018 -0.000 0.000 1.291 188 C CB 1.060 28.818 27.740 0.029 0.000 1.606 188 C HN 0.395 nan 8.230 nan 0.000 0.463 189 N N 1.150 119.846 118.700 -0.008 0.000 2.549 189 N HA 0.300 5.033 4.740 -0.010 0.000 0.281 189 N C -1.202 174.339 175.510 0.050 0.000 1.084 189 N CA 0.074 53.124 53.050 0.000 0.000 0.862 189 N CB 1.581 40.093 38.487 0.042 0.000 1.333 189 N HN 0.936 nan 8.380 nan 0.000 0.523 190 Q N 3.263 123.105 119.800 0.069 0.000 2.307 190 Q HA 0.488 4.822 4.340 -0.010 0.000 0.259 190 Q C -0.629 175.498 176.000 0.212 0.000 0.998 190 Q CA -0.450 55.433 55.803 0.134 0.000 0.923 190 Q CB 0.514 29.335 28.738 0.138 0.000 1.196 190 Q HN 0.468 nan 8.270 nan 0.000 0.416 191 V N 0.309 120.284 119.914 0.103 0.000 3.160 191 V HA 0.534 4.647 4.120 -0.010 0.000 0.310 191 V C -0.666 175.052 176.094 -0.626 0.000 1.181 191 V CA -1.248 61.028 62.300 -0.040 0.000 1.047 191 V CB 1.732 33.575 31.823 0.034 0.000 1.068 191 V HN 0.835 nan 8.190 nan 0.000 0.441 192 E N -0.029 119.637 120.200 -0.891 0.000 2.360 192 E HA 0.462 4.806 4.350 -0.010 0.000 0.269 192 E C -1.195 175.170 176.600 -0.391 0.000 1.022 192 E CA -0.154 55.697 56.400 -0.915 0.000 0.887 192 E CB 1.069 30.502 29.700 -0.444 0.000 0.990 192 E HN 0.943 nan 8.360 nan 0.000 0.426 193 C N 6.607 125.751 119.300 -0.260 0.000 2.871 193 C HA 0.502 4.956 4.460 -0.010 0.000 0.378 193 C C -1.475 173.460 174.990 -0.090 0.000 1.052 193 C CA -0.336 58.544 59.018 -0.231 0.000 1.250 193 C CB 0.601 28.255 27.740 -0.144 0.000 1.689 193 C HN 0.982 nan 8.230 nan 0.000 0.506 194 H N 2.188 121.296 119.070 0.063 0.000 2.902 194 H HA 0.355 4.905 4.556 -0.011 0.000 0.297 194 H C -2.854 172.530 175.328 0.094 0.000 1.406 194 H CA -1.081 55.014 56.048 0.079 0.000 1.134 194 H CB 0.405 30.194 29.762 0.046 0.000 1.833 194 H HN 0.108 nan 8.280 nan 0.000 0.527 195 P HA -0.082 nan 4.420 nan 0.000 0.219 195 P C 0.858 178.292 177.300 0.223 0.000 1.146 195 P CA 1.573 64.668 63.100 -0.008 0.000 0.808 195 P CB -0.128 31.425 31.700 -0.246 0.000 0.779 196 Y N -2.262 118.225 120.300 0.310 0.000 2.523 196 Y HA 0.194 4.737 4.550 -0.011 0.000 0.279 196 Y C 0.959 176.885 175.900 0.043 0.000 1.139 196 Y CA -0.518 57.710 58.100 0.213 0.000 1.296 196 Y CB 0.513 39.138 38.460 0.275 0.000 1.045 196 Y HN -0.148 nan 8.280 nan 0.000 0.538 197 L N 1.225 122.407 121.223 -0.069 0.000 2.420 197 L HA 0.179 4.513 4.340 -0.010 0.000 0.260 197 L C 0.548 177.266 176.870 -0.253 0.000 1.508 197 L CA -0.143 54.555 54.840 -0.237 0.000 0.835 197 L CB 0.014 41.830 42.059 -0.405 0.000 1.018 197 L HN 0.116 nan 8.230 nan 0.000 0.520 198 N N 0.175 118.833 118.700 -0.070 0.000 2.571 198 N HA -0.109 4.624 4.740 -0.010 0.000 0.189 198 N C -0.341 175.140 175.510 -0.047 0.000 1.154 198 N CA 0.044 53.093 53.050 -0.003 0.000 0.907 198 N CB 0.081 38.643 38.487 0.126 0.000 0.977 198 N HN 0.614 nan 8.380 nan 0.000 0.449 199 Q N -0.935 118.822 119.800 -0.072 0.000 2.461 199 Q HA -0.241 4.093 4.340 -0.010 0.000 0.273 199 Q C 0.778 176.736 176.000 -0.071 0.000 1.163 199 Q CA 0.799 56.565 55.803 -0.061 0.000 0.929 199 Q CB -1.600 27.105 28.738 -0.056 0.000 1.334 199 Q HN 0.561 nan 8.270 nan 0.000 0.499 200 M N 0.585 120.137 119.600 -0.080 0.000 2.088 200 M HA -0.217 4.257 4.480 -0.010 0.000 0.256 200 M C 1.828 178.035 176.300 -0.156 0.000 1.071 200 M CA 2.340 57.581 55.300 -0.098 0.000 1.097 200 M CB -0.068 32.481 32.600 -0.084 0.000 1.315 200 M HN 0.265 nan 8.290 nan 0.000 0.406 201 K N -0.960 119.274 120.400 -0.277 0.000 2.057 201 K HA -0.140 4.174 4.320 -0.010 0.000 0.206 201 K C 1.891 178.276 176.600 -0.359 0.000 1.050 201 K CA 1.400 57.368 56.287 -0.531 0.000 0.935 201 K CB -0.564 31.237 32.500 -1.165 0.000 0.715 201 K HN 0.281 nan 8.250 nan 0.000 0.439 202 L N 1.394 122.545 121.223 -0.119 0.000 2.093 202 L HA -0.108 4.226 4.340 -0.010 0.000 0.208 202 L C 2.028 178.995 176.870 0.162 0.000 1.085 202 L CA 1.214 56.173 54.840 0.199 0.000 0.755 202 L CB -0.455 41.738 42.059 0.222 0.000 0.904 202 L HN 0.078 nan 8.230 nan 0.000 0.435 203 L N -0.475 120.771 121.223 0.038 0.000 2.017 203 L HA -0.197 4.137 4.340 -0.010 0.000 0.208 203 L C 2.091 178.965 176.870 0.007 0.000 1.073 203 L CA 1.963 56.808 54.840 0.008 0.000 0.745 203 L CB -1.026 41.006 42.059 -0.045 0.000 0.894 203 L HN 0.302 nan 8.230 nan 0.000 0.432 204 D N -0.978 119.416 120.400 -0.010 0.000 2.144 204 D HA -0.238 4.396 4.640 -0.010 0.000 0.199 204 D C 2.032 178.356 176.300 0.040 0.000 0.984 204 D CA 1.523 55.516 54.000 -0.012 0.000 0.834 204 D CB -0.253 40.522 40.800 -0.041 0.000 0.955 204 D HN 0.423 nan 8.370 nan 0.000 0.465 205 F N 1.470 121.411 119.950 -0.015 0.000 2.102 205 F HA -0.206 4.315 4.527 -0.010 0.000 0.298 205 F C 2.318 178.149 175.800 0.053 0.000 1.105 205 F CA 0.996 59.026 58.000 0.050 0.000 1.239 205 F CB -0.491 38.603 39.000 0.158 0.000 0.991 205 F HN -0.031 nan 8.300 nan 0.000 0.474 206 C N 1.163 120.440 119.300 -0.039 0.000 2.413 206 C HA -0.178 4.276 4.460 -0.010 0.000 0.276 206 C C 2.729 177.605 174.990 -0.190 0.000 1.248 206 C CA 1.379 60.308 59.018 -0.148 0.000 1.742 206 C CB -1.152 26.593 27.740 0.009 0.000 2.017 206 C HN 0.456 nan 8.230 nan 0.000 0.481 207 K N 1.380 121.707 120.400 -0.122 0.000 2.097 207 K HA -0.144 4.169 4.320 -0.010 0.000 0.206 207 K C 2.155 178.672 176.600 -0.138 0.000 1.049 207 K CA 1.868 58.090 56.287 -0.109 0.000 0.933 207 K CB -0.335 32.120 32.500 -0.076 0.000 0.717 207 K HN 0.655 nan 8.250 nan 0.000 0.442 208 S N 0.720 116.317 115.700 -0.172 0.000 2.474 208 S HA -0.039 4.425 4.470 -0.010 0.000 0.235 208 S C 1.341 175.813 174.600 -0.214 0.000 0.997 208 S CA 0.868 58.970 58.200 -0.164 0.000 0.949 208 S CB 0.079 63.200 63.200 -0.132 0.000 0.766 208 S HN 0.081 nan 8.310 nan 0.000 0.517 209 K N 0.916 121.129 120.400 -0.310 0.000 2.414 209 K HA 0.191 4.504 4.320 -0.010 0.000 0.204 209 K C -0.423 176.073 176.600 -0.172 0.000 1.026 209 K CA 0.191 56.313 56.287 -0.275 0.000 1.108 209 K CB 0.022 32.260 32.500 -0.437 0.000 0.855 209 K HN 0.291 nan 8.250 nan 0.000 0.517 210 D N 0.880 121.195 120.400 -0.141 0.000 2.870 210 D HA -0.196 4.438 4.640 -0.010 0.000 0.228 210 D C -0.280 175.967 176.300 -0.089 0.000 1.147 210 D CA 0.734 54.676 54.000 -0.097 0.000 0.757 210 D CB -1.527 39.230 40.800 -0.072 0.000 1.091 210 D HN 0.321 nan 8.370 nan 0.000 0.429 211 I N 0.740 121.244 120.570 -0.109 0.000 2.354 211 I HA 0.204 4.368 4.170 -0.010 0.000 0.292 211 I C 0.776 176.857 176.117 -0.060 0.000 0.989 211 I CA -0.932 60.319 61.300 -0.080 0.000 1.188 211 I CB 1.899 39.844 38.000 -0.092 0.000 1.342 211 I HN -0.312 nan 8.210 nan 0.000 0.457 212 V N 7.137 127.026 119.914 -0.041 0.000 2.583 212 V HA 0.145 4.259 4.120 -0.010 0.000 0.287 212 V C 0.148 176.233 176.094 -0.015 0.000 1.051 212 V CA -0.394 61.886 62.300 -0.034 0.000 1.010 212 V CB 1.548 33.352 31.823 -0.033 0.000 0.988 212 V HN 0.494 nan 8.190 nan 0.000 0.478 213 L N 6.292 127.506 121.223 -0.015 0.000 2.257 213 L HA 0.502 4.836 4.340 -0.010 0.000 0.290 213 L C -0.547 176.324 176.870 0.002 0.000 1.044 213 L CA -0.218 54.623 54.840 0.000 0.000 0.810 213 L CB 1.201 43.256 42.059 -0.007 0.000 1.193 213 L HN 0.446 nan 8.230 nan 0.000 0.425 214 V N 5.287 125.217 119.914 0.027 0.000 2.394 214 V HA 0.601 4.715 4.120 -0.010 0.000 0.282 214 V C 0.436 176.559 176.094 0.048 0.000 1.031 214 V CA -0.430 61.898 62.300 0.047 0.000 0.881 214 V CB 1.274 33.150 31.823 0.088 0.000 0.982 214 V HN 0.875 nan 8.190 nan 0.000 0.451 215 A N 5.410 128.244 122.820 0.024 0.000 2.324 215 A HA 0.891 5.205 4.320 -0.010 0.000 0.330 215 A C -0.877 176.752 177.584 0.075 0.000 1.165 215 A CA -0.474 51.559 52.037 -0.007 0.000 0.813 215 A CB 0.847 19.821 19.000 -0.043 0.000 1.197 215 A HN 0.969 nan 8.150 nan 0.000 0.484 216 Y N -1.105 119.225 120.300 0.051 0.000 2.659 216 Y HA 0.689 5.234 4.550 -0.009 0.000 0.333 216 Y C 0.923 176.882 175.900 0.099 0.000 1.064 216 Y CA -1.170 56.959 58.100 0.047 0.000 1.141 216 Y CB 0.784 39.278 38.460 0.056 0.000 1.316 216 Y HN 1.633 nan 8.280 nan 0.000 0.509 217 G N -0.087 108.916 108.800 0.338 0.000 2.155 217 G HA2 -0.306 3.648 3.960 -0.010 0.000 0.257 217 G HA3 -0.306 3.648 3.960 -0.010 0.000 0.257 217 G C 0.575 175.567 174.900 0.154 0.000 0.983 217 G CA 0.482 45.722 45.100 0.233 0.000 0.676 217 G HN 0.849 nan 8.290 nan 0.000 0.528 218 V N -0.068 119.906 119.914 0.099 0.000 2.469 218 V HA -0.077 4.037 4.120 -0.010 0.000 0.251 218 V C 2.318 178.424 176.094 0.019 0.000 1.064 218 V CA 2.160 64.505 62.300 0.077 0.000 1.066 218 V CB -0.206 31.638 31.823 0.035 0.000 0.667 218 V HN 0.524 nan 8.190 nan 0.000 0.461 219 L N -0.296 120.898 121.223 -0.049 0.000 2.965 219 L HA 0.471 4.804 4.340 -0.010 0.000 0.254 219 L C 1.400 178.134 176.870 -0.227 0.000 1.220 219 L CA 0.631 55.402 54.840 -0.114 0.000 1.023 219 L CB 0.273 42.275 42.059 -0.096 0.000 1.355 219 L HN 0.460 nan 8.230 nan 0.000 0.545 220 G N 0.489 109.096 108.800 -0.321 0.000 2.176 220 G HA2 -0.290 3.663 3.960 -0.010 0.000 0.232 220 G HA3 -0.290 3.663 3.960 -0.010 0.000 0.232 220 G C 0.336 174.780 174.900 -0.759 0.000 0.986 220 G CA 0.486 45.164 45.100 -0.704 0.000 0.643 220 G HN 0.634 nan 8.290 nan 0.000 0.522 221 T N -3.740 110.612 114.554 -0.337 0.000 0.541 221 T HA -0.222 4.122 4.350 -0.010 0.000 0.774 221 T C 0.506 175.004 174.700 -0.338 0.000 0.992 221 T CA 1.325 63.307 62.100 -0.196 0.000 4.077 221 T CB -0.895 67.945 68.868 -0.047 0.000 2.303 221 T HN 1.019 nan 8.240 nan 0.000 0.398 222 Q N 0.780 120.278 119.800 -0.502 0.000 2.466 222 Q HA 0.154 4.488 4.340 -0.010 0.000 0.210 222 Q C 0.956 176.553 176.000 -0.672 0.000 0.961 222 Q CA 0.448 55.849 55.803 -0.669 0.000 0.953 222 Q CB -0.122 28.081 28.738 -0.890 0.000 1.011 222 Q HN 0.657 nan 8.270 nan 0.000 0.516 223 R N 0.031 120.239 120.500 -0.487 0.000 3.333 223 R HA -0.190 4.144 4.340 -0.010 0.000 0.256 223 R C -1.179 175.046 176.300 -0.125 0.000 1.010 223 R CA 0.149 56.130 56.100 -0.198 0.000 0.680 223 R CB -2.559 27.656 30.300 -0.141 0.000 1.102 223 R HN 0.276 nan 8.270 nan 0.000 0.440 224 Y N 0.247 120.591 120.300 0.072 0.000 2.805 224 Y HA 0.059 4.602 4.550 -0.011 0.000 0.331 224 Y C 1.897 177.915 175.900 0.197 0.000 1.241 224 Y CA 0.775 58.935 58.100 0.100 0.000 1.546 224 Y CB 0.291 38.784 38.460 0.055 0.000 1.248 224 Y HN 0.283 nan 8.280 nan 0.000 0.559 225 G N 1.416 110.380 108.800 0.274 0.000 2.380 225 G HA2 0.362 4.316 3.960 -0.010 0.000 0.242 225 G HA3 0.362 4.316 3.960 -0.010 0.000 0.242 225 G C 0.975 176.048 174.900 0.289 0.000 1.298 225 G CA 0.011 45.239 45.100 0.215 0.000 0.878 225 G HN 1.383 nan 8.290 nan 0.000 0.542 226 G N 0.981 109.883 108.800 0.170 0.000 2.199 226 G HA2 -0.280 3.674 3.960 -0.010 0.000 0.254 226 G HA3 -0.280 3.674 3.960 -0.010 0.000 0.254 226 G C 0.802 175.585 174.900 -0.194 0.000 0.982 226 G CA 0.920 46.024 45.100 0.007 0.000 0.632 226 G HN 0.705 nan 8.290 nan 0.000 0.529 227 W N -0.674 120.721 121.300 0.158 0.000 3.792 227 W HA 0.577 5.231 4.660 -0.010 0.000 0.217 227 W C 0.756 177.424 176.519 0.249 0.000 1.098 227 W CA 0.363 57.842 57.345 0.224 0.000 1.657 227 W CB 0.462 30.081 29.460 0.265 0.000 0.773 227 W HN 0.204 nan 8.180 nan 0.000 0.836 228 V N 2.049 122.229 119.914 0.443 0.000 2.483 228 V HA 0.192 4.306 4.120 -0.010 0.000 0.295 228 V C -0.302 175.932 176.094 0.234 0.000 1.035 228 V CA -0.894 61.617 62.300 0.350 0.000 0.896 228 V CB 1.508 33.535 31.823 0.341 0.000 0.986 228 V HN -0.150 nan 8.190 nan 0.000 0.447 229 D N 3.543 124.068 120.400 0.208 0.000 2.382 229 D HA 0.024 4.658 4.640 -0.010 0.000 0.259 229 D C 1.069 177.451 176.300 0.137 0.000 1.224 229 D CA 0.088 54.174 54.000 0.143 0.000 0.894 229 D CB 1.332 42.203 40.800 0.118 0.000 1.127 229 D HN 0.456 nan 8.370 nan 0.000 0.487 230 Q N 2.913 122.774 119.800 0.101 0.000 2.364 230 Q HA -0.082 4.251 4.340 -0.010 0.000 0.209 230 Q C 0.574 176.617 176.000 0.072 0.000 0.977 230 Q CA 0.756 56.607 55.803 0.080 0.000 0.885 230 Q CB 0.098 28.869 28.738 0.056 0.000 0.941 230 Q HN 0.528 nan 8.270 nan 0.000 0.464 231 N N 0.685 119.429 118.700 0.073 0.000 2.280 231 N HA -0.003 4.731 4.740 -0.010 0.000 0.192 231 N C 0.051 175.607 175.510 0.077 0.000 1.109 231 N CA 0.072 53.159 53.050 0.062 0.000 0.855 231 N CB 0.487 39.000 38.487 0.044 0.000 0.974 231 N HN 0.143 nan 8.380 nan 0.000 0.482 232 S N 1.812 117.581 115.700 0.115 0.000 2.579 232 S HA 0.252 4.716 4.470 -0.010 0.000 0.275 232 S C -2.290 172.417 174.600 0.178 0.000 1.345 232 S CA -0.993 57.290 58.200 0.138 0.000 1.031 232 S CB 0.662 63.990 63.200 0.213 0.000 0.892 232 S HN 0.060 nan 8.310 nan 0.000 0.529 233 P HA 0.123 nan 4.420 nan 0.000 0.268 233 P C -0.716 176.760 177.300 0.294 0.000 1.205 233 P CA -0.406 62.815 63.100 0.201 0.000 0.771 233 P CB 0.427 32.237 31.700 0.183 0.000 0.858 234 V N 5.375 125.391 119.914 0.171 0.000 2.387 234 V HA -0.058 4.056 4.120 -0.010 0.000 0.260 234 V C 2.058 178.189 176.094 0.063 0.000 1.054 234 V CA -0.069 62.278 62.300 0.078 0.000 0.967 234 V CB 0.123 31.956 31.823 0.016 0.000 1.036 234 V HN 0.551 nan 8.190 nan 0.000 0.481 235 L N 5.873 127.095 121.223 -0.002 0.000 2.010 235 L HA -0.220 4.114 4.340 -0.010 0.000 0.219 235 L C 1.945 178.714 176.870 -0.169 0.000 1.077 235 L CA 2.214 56.951 54.840 -0.172 0.000 0.773 235 L CB -0.322 41.549 42.059 -0.313 0.000 0.892 235 L HN 0.614 nan 8.230 nan 0.000 0.436 236 L N -0.613 120.533 121.223 -0.130 0.000 2.549 236 L HA -0.137 4.197 4.340 -0.010 0.000 0.229 236 L C 1.145 177.984 176.870 -0.052 0.000 1.158 236 L CA 0.497 55.280 54.840 -0.095 0.000 0.842 236 L CB -0.748 41.260 42.059 -0.085 0.000 0.952 236 L HN 0.333 nan 8.230 nan 0.000 0.452 237 D N -0.448 119.937 120.400 -0.025 0.000 2.339 237 D HA -0.026 4.608 4.640 -0.010 0.000 0.217 237 D C 0.739 177.055 176.300 0.027 0.000 1.050 237 D CA 0.217 54.220 54.000 0.006 0.000 0.856 237 D CB 0.036 40.850 40.800 0.023 0.000 0.922 237 D HN 0.143 nan 8.370 nan 0.000 0.518 238 E N 1.469 121.681 120.200 0.019 0.000 2.415 238 E HA 0.004 4.348 4.350 -0.010 0.000 0.260 238 E C -1.761 174.856 176.600 0.029 0.000 1.016 238 E CA -1.209 55.224 56.400 0.056 0.000 0.924 238 E CB 1.174 30.875 29.700 0.002 0.000 0.961 238 E HN -0.060 nan 8.360 nan 0.000 0.459 239 P HA -0.214 nan 4.420 nan 0.000 0.216 239 P C 1.113 178.425 177.300 0.020 0.000 1.153 239 P CA 0.944 64.060 63.100 0.027 0.000 0.858 239 P CB 0.170 31.889 31.700 0.032 0.000 0.789 240 V N -0.667 119.262 119.914 0.025 0.000 2.332 240 V HA -0.237 3.877 4.120 -0.010 0.000 0.248 240 V C 2.379 178.473 176.094 0.001 0.000 1.055 240 V CA 1.667 63.976 62.300 0.015 0.000 1.038 240 V CB -1.174 30.656 31.823 0.013 0.000 0.651 240 V HN 0.108 nan 8.190 nan 0.000 0.450 241 L N 0.067 121.278 121.223 -0.019 0.000 2.141 241 L HA -0.024 4.310 4.340 -0.010 0.000 0.209 241 L C 2.608 179.471 176.870 -0.010 0.000 1.094 241 L CA 1.483 56.304 54.840 -0.032 0.000 0.763 241 L CB -1.072 40.948 42.059 -0.065 0.000 0.908 241 L HN 0.464 nan 8.230 nan 0.000 0.437 242 G N -0.713 108.084 108.800 -0.005 0.000 2.404 242 G HA2 -0.209 3.744 3.960 -0.010 0.000 0.215 242 G HA3 -0.209 3.744 3.960 -0.010 0.000 0.215 242 G C 1.733 176.639 174.900 0.011 0.000 1.174 242 G CA 0.823 45.923 45.100 -0.000 0.000 0.780 242 G HN 0.316 nan 8.290 nan 0.000 0.537 243 S N 0.154 115.864 115.700 0.018 0.000 2.356 243 S HA -0.108 4.355 4.470 -0.010 0.000 0.223 243 S C 2.289 176.920 174.600 0.051 0.000 1.032 243 S CA 1.468 59.684 58.200 0.026 0.000 1.005 243 S CB -0.287 62.928 63.200 0.026 0.000 0.867 243 S HN 0.358 nan 8.310 nan 0.000 0.449 244 M N 1.042 120.685 119.600 0.072 0.000 2.175 244 M HA -0.102 4.372 4.480 -0.010 0.000 0.264 244 M C 2.253 178.659 176.300 0.177 0.000 1.063 244 M CA 1.359 56.752 55.300 0.155 0.000 1.119 244 M CB -0.358 32.313 32.600 0.119 0.000 1.377 244 M HN 0.399 nan 8.290 nan 0.000 0.415 245 A N 0.628 123.490 122.820 0.070 0.000 1.908 245 A HA -0.223 4.091 4.320 -0.010 0.000 0.218 245 A C 2.018 179.618 177.584 0.028 0.000 1.181 245 A CA 1.970 54.022 52.037 0.026 0.000 0.627 245 A CB -0.593 18.400 19.000 -0.011 0.000 0.818 245 A HN 0.523 nan 8.150 nan 0.000 0.445 246 K N -0.335 120.079 120.400 0.024 0.000 2.026 246 K HA -0.173 4.141 4.320 -0.010 0.000 0.208 246 K C 2.225 178.822 176.600 -0.005 0.000 1.048 246 K CA 1.563 57.852 56.287 0.002 0.000 0.929 246 K CB -0.223 32.276 32.500 -0.001 0.000 0.713 246 K HN 0.537 nan 8.250 nan 0.000 0.439 247 K N 0.546 120.953 120.400 0.011 0.000 2.063 247 K HA -0.181 4.133 4.320 -0.010 0.000 0.208 247 K C 1.418 177.913 176.600 -0.175 0.000 1.048 247 K CA 1.563 57.803 56.287 -0.077 0.000 0.928 247 K CB -0.057 32.395 32.500 -0.081 0.000 0.713 247 K HN 0.153 nan 8.250 nan 0.000 0.442 248 Y N 0.421 120.678 120.300 -0.071 0.000 2.466 248 Y HA 0.177 4.721 4.550 -0.010 0.000 0.272 248 Y C -0.036 175.751 175.900 -0.189 0.000 1.169 248 Y CA 0.298 58.325 58.100 -0.121 0.000 1.285 248 Y CB -0.028 38.330 38.460 -0.171 0.000 1.078 248 Y HN 0.216 nan 8.280 nan 0.000 0.523 249 N N 0.321 119.000 118.700 -0.035 0.000 2.754 249 N HA -0.190 4.544 4.740 -0.010 0.000 0.248 249 N C -0.116 175.316 175.510 -0.130 0.000 1.093 249 N CA 0.001 53.009 53.050 -0.070 0.000 0.699 249 N CB -0.240 38.209 38.487 -0.063 0.000 1.016 249 N HN 0.144 nan 8.380 nan 0.000 0.552 250 R N -0.446 119.955 120.500 -0.166 0.000 3.415 250 R HA 0.593 4.926 4.340 -0.010 0.000 0.229 250 R C 0.563 176.786 176.300 -0.130 0.000 1.651 250 R CA 0.084 56.036 56.100 -0.246 0.000 0.998 250 R CB -0.161 29.802 30.300 -0.562 0.000 1.805 250 R HN 0.200 nan 8.270 nan 0.000 0.534 251 T N -2.281 112.206 114.554 -0.112 0.000 2.916 251 T HA 0.396 4.740 4.350 -0.010 0.000 0.292 251 T C -2.268 172.408 174.700 -0.039 0.000 1.055 251 T CA -1.881 60.185 62.100 -0.056 0.000 1.009 251 T CB 2.508 71.354 68.868 -0.037 0.000 1.118 251 T HN 0.023 nan 8.240 nan 0.000 0.497 252 P HA -0.090 nan 4.420 nan 0.000 0.216 252 P C 1.694 178.977 177.300 -0.030 0.000 1.153 252 P CA 1.843 64.923 63.100 -0.033 0.000 0.858 252 P CB -0.239 31.439 31.700 -0.038 0.000 0.789 253 A N -0.708 122.097 122.820 -0.026 0.000 1.883 253 A HA -0.190 4.124 4.320 -0.010 0.000 0.217 253 A C 2.231 179.821 177.584 0.010 0.000 1.186 253 A CA 1.567 53.593 52.037 -0.018 0.000 0.624 253 A CB -1.694 17.297 19.000 -0.014 0.000 0.822 253 A HN 0.115 nan 8.150 nan 0.000 0.444 254 L N -0.271 120.971 121.223 0.031 0.000 2.083 254 L HA -0.184 4.150 4.340 -0.010 0.000 0.209 254 L C 2.375 179.365 176.870 0.200 0.000 1.083 254 L CA 0.671 55.579 54.840 0.112 0.000 0.752 254 L CB -0.437 41.686 42.059 0.105 0.000 0.899 254 L HN 0.348 nan 8.230 nan 0.000 0.433 255 I N 0.095 120.733 120.570 0.115 0.000 2.202 255 I HA -0.238 3.926 4.170 -0.010 0.000 0.242 255 I C 2.832 178.979 176.117 0.051 0.000 1.091 255 I CA 1.610 62.968 61.300 0.096 0.000 1.368 255 I CB -1.501 36.501 38.000 0.003 0.000 1.058 255 I HN 0.177 nan 8.210 nan 0.000 0.410 256 A N 0.894 123.724 122.820 0.016 0.000 1.933 256 A HA -0.147 4.167 4.320 -0.010 0.000 0.218 256 A C 2.417 180.037 177.584 0.059 0.000 1.175 256 A CA 1.274 53.324 52.037 0.021 0.000 0.628 256 A CB -0.747 18.239 19.000 -0.022 0.000 0.814 256 A HN 0.395 nan 8.150 nan 0.000 0.444 257 L N -1.509 119.722 121.223 0.013 0.000 2.027 257 L HA -0.129 4.205 4.340 -0.010 0.000 0.206 257 L C 2.745 179.555 176.870 -0.100 0.000 1.074 257 L CA 1.570 56.386 54.840 -0.041 0.000 0.745 257 L CB -0.407 41.611 42.059 -0.069 0.000 0.898 257 L HN 0.313 nan 8.230 nan 0.000 0.433 258 R N -0.377 120.048 120.500 -0.126 0.000 2.096 258 R HA -0.241 4.093 4.340 -0.010 0.000 0.235 258 R C 2.270 178.478 176.300 -0.153 0.000 1.127 258 R CA 1.518 57.454 56.100 -0.272 0.000 0.968 258 R CB -0.891 29.099 30.300 -0.517 0.000 0.861 258 R HN 0.325 nan 8.270 nan 0.000 0.440 259 Y N 1.004 121.208 120.300 -0.162 0.000 2.081 259 Y HA -0.304 4.240 4.550 -0.011 0.000 0.280 259 Y C 1.876 177.713 175.900 -0.105 0.000 1.163 259 Y CA 2.160 60.190 58.100 -0.118 0.000 1.135 259 Y CB -0.255 38.158 38.460 -0.079 0.000 0.970 259 Y HN 0.142 nan 8.280 nan 0.000 0.498 260 Q N 0.174 119.861 119.800 -0.188 0.000 2.079 260 Q HA -0.141 4.193 4.340 -0.010 0.000 0.200 260 Q C 2.548 178.411 176.000 -0.227 0.000 0.974 260 Q CA 1.653 57.297 55.803 -0.266 0.000 0.840 260 Q CB -0.650 28.024 28.738 -0.106 0.000 0.898 260 Q HN 0.566 nan 8.270 nan 0.000 0.430 261 L N 0.653 121.762 121.223 -0.189 0.000 2.079 261 L HA -0.214 4.120 4.340 -0.010 0.000 0.210 261 L C 2.265 179.039 176.870 -0.160 0.000 1.081 261 L CA 1.229 55.969 54.840 -0.166 0.000 0.752 261 L CB -0.351 41.584 42.059 -0.207 0.000 0.896 261 L HN 0.284 nan 8.230 nan 0.000 0.433 262 Q N -0.359 119.324 119.800 -0.195 0.000 2.515 262 Q HA -0.075 4.259 4.340 -0.010 0.000 0.212 262 Q C 1.450 177.345 176.000 -0.176 0.000 0.970 262 Q CA 0.467 56.171 55.803 -0.166 0.000 0.941 262 Q CB 0.201 28.846 28.738 -0.155 0.000 0.998 262 Q HN 0.463 nan 8.270 nan 0.000 0.518 263 R N -1.046 119.317 120.500 -0.228 0.000 2.432 263 R HA 0.155 4.488 4.340 -0.010 0.000 0.260 263 R C 0.732 176.941 176.300 -0.150 0.000 0.935 263 R CA 0.436 56.403 56.100 -0.221 0.000 1.080 263 R CB 0.851 30.948 30.300 -0.340 0.000 1.155 263 R HN 0.221 nan 8.270 nan 0.000 0.531 264 G N 1.677 110.405 108.800 -0.121 0.000 2.147 264 G HA2 -0.269 3.685 3.960 -0.010 0.000 0.244 264 G HA3 -0.269 3.685 3.960 -0.010 0.000 0.244 264 G C 0.092 174.945 174.900 -0.078 0.000 1.005 264 G CA -0.145 44.905 45.100 -0.084 0.000 0.713 264 G HN 0.241 nan 8.290 nan 0.000 0.515 265 I N 0.287 120.800 120.570 -0.095 0.000 2.428 265 I HA 0.405 4.568 4.170 -0.010 0.000 0.296 265 I C 0.711 176.799 176.117 -0.049 0.000 0.985 265 I CA -1.084 60.170 61.300 -0.075 0.000 1.260 265 I CB 1.836 39.776 38.000 -0.100 0.000 1.389 265 I HN -0.128 nan 8.210 nan 0.000 0.484 266 V N 6.925 126.827 119.914 -0.021 0.000 2.406 266 V HA 0.189 4.302 4.120 -0.010 0.000 0.272 266 V C 0.081 176.179 176.094 0.006 0.000 1.043 266 V CA -0.439 61.868 62.300 0.011 0.000 0.915 266 V CB 1.452 33.297 31.823 0.036 0.000 0.988 266 V HN 0.351 nan 8.190 nan 0.000 0.466 267 V N 7.153 127.062 119.914 -0.007 0.000 2.427 267 V HA 0.461 4.575 4.120 -0.010 0.000 0.286 267 V C 0.071 176.139 176.094 -0.043 0.000 1.034 267 V CA -0.482 61.804 62.300 -0.025 0.000 0.893 267 V CB 1.521 33.315 31.823 -0.049 0.000 0.982 267 V HN 0.601 nan 8.190 nan 0.000 0.452 268 L N 4.644 125.844 121.223 -0.039 0.000 2.352 268 L HA 0.690 5.023 4.340 -0.010 0.000 0.269 268 L C -0.224 176.605 176.870 -0.070 0.000 1.034 268 L CA -0.523 54.264 54.840 -0.089 0.000 0.806 268 L CB 1.941 43.967 42.059 -0.056 0.000 1.244 268 L HN 0.978 nan 8.230 nan 0.000 0.447 269 N N -0.944 117.670 118.700 -0.143 0.000 2.636 269 N HA 0.532 5.266 4.740 -0.010 0.000 0.261 269 N C -1.570 173.720 175.510 -0.367 0.000 1.195 269 N CA -0.658 52.303 53.050 -0.148 0.000 0.902 269 N CB 2.213 40.687 38.487 -0.022 0.000 1.627 269 N HN 0.368 nan 8.380 nan 0.000 0.491 270 T N 0.430 114.787 114.554 -0.329 0.000 2.912 270 T HA 0.733 5.076 4.350 -0.010 0.000 0.299 270 T C -1.517 173.075 174.700 -0.180 0.000 1.052 270 T CA -0.657 61.156 62.100 -0.479 0.000 0.996 270 T CB 1.486 70.073 68.868 -0.469 0.000 1.070 270 T HN 0.621 nan 8.240 nan 0.000 0.465 271 S N 1.454 117.136 115.700 -0.031 0.000 2.541 271 S HA 0.533 4.997 4.470 -0.010 0.000 0.271 271 S C 0.009 174.665 174.600 0.094 0.000 1.133 271 S CA -0.741 57.478 58.200 0.033 0.000 0.876 271 S CB 0.944 64.188 63.200 0.073 0.000 1.105 271 S HN 0.632 nan 8.310 nan 0.000 0.470 272 L N 2.490 123.736 121.223 0.038 0.000 2.592 272 L HA 0.356 4.690 4.340 -0.010 0.000 0.227 272 L C 0.210 177.104 176.870 0.041 0.000 1.127 272 L CA 0.285 55.153 54.840 0.046 0.000 0.884 272 L CB -0.114 41.948 42.059 0.005 0.000 1.065 272 L HN 0.408 nan 8.230 nan 0.000 0.457 273 K N 0.536 120.961 120.400 0.041 0.000 2.307 273 K HA 0.138 4.452 4.320 -0.010 0.000 0.263 273 K C 0.603 177.226 176.600 0.037 0.000 0.973 273 K CA -0.291 56.014 56.287 0.030 0.000 0.846 273 K CB 2.378 34.889 32.500 0.018 0.000 1.100 273 K HN -0.077 nan 8.250 nan 0.000 0.438 274 E N 2.242 122.457 120.200 0.024 0.000 2.070 274 E HA -0.310 4.033 4.350 -0.010 0.000 0.197 274 E C 1.294 177.914 176.600 0.033 0.000 1.004 274 E CA 1.752 58.164 56.400 0.020 0.000 0.805 274 E CB 0.275 29.982 29.700 0.012 0.000 0.744 274 E HN 0.580 nan 8.360 nan 0.000 0.451 275 E N 0.431 120.649 120.200 0.030 0.000 2.118 275 E HA -0.167 4.177 4.350 -0.010 0.000 0.195 275 E C 2.033 178.660 176.600 0.045 0.000 0.992 275 E CA 1.396 57.815 56.400 0.033 0.000 0.804 275 E CB 0.026 29.739 29.700 0.022 0.000 0.741 275 E HN 0.212 nan 8.360 nan 0.000 0.458 276 R N -0.494 120.034 120.500 0.048 0.000 2.119 276 R HA 0.097 4.431 4.340 -0.010 0.000 0.222 276 R C 2.437 178.798 176.300 0.102 0.000 1.088 276 R CA 1.071 57.207 56.100 0.059 0.000 0.984 276 R CB -0.187 30.139 30.300 0.043 0.000 0.884 276 R HN 0.256 nan 8.270 nan 0.000 0.447 277 I N 1.129 121.766 120.570 0.111 0.000 2.226 277 I HA -0.302 3.862 4.170 -0.010 0.000 0.245 277 I C 1.989 178.251 176.117 0.241 0.000 1.100 277 I CA 1.515 62.913 61.300 0.164 0.000 1.374 277 I CB -0.165 37.856 38.000 0.036 0.000 1.057 277 I HN 0.124 nan 8.210 nan 0.000 0.413 278 K N 0.436 120.924 120.400 0.147 0.000 2.057 278 K HA -0.222 4.091 4.320 -0.010 0.000 0.206 278 K C 2.062 178.728 176.600 0.110 0.000 1.050 278 K CA 1.396 57.759 56.287 0.127 0.000 0.935 278 K CB -0.192 32.355 32.500 0.077 0.000 0.715 278 K HN 0.320 nan 8.250 nan 0.000 0.439 279 E N 1.612 121.867 120.200 0.093 0.000 2.085 279 E HA -0.216 4.127 4.350 -0.010 0.000 0.194 279 E C 1.431 178.079 176.600 0.081 0.000 0.994 279 E CA 1.414 57.856 56.400 0.071 0.000 0.801 279 E CB -0.067 29.664 29.700 0.051 0.000 0.743 279 E HN 0.344 nan 8.360 nan 0.000 0.453 280 N N -0.303 118.468 118.700 0.119 0.000 2.272 280 N HA -0.156 4.578 4.740 -0.010 0.000 0.185 280 N C 1.661 177.198 175.510 0.044 0.000 1.014 280 N CA 0.812 53.931 53.050 0.116 0.000 0.870 280 N CB -0.063 38.557 38.487 0.222 0.000 0.975 280 N HN 0.235 nan 8.380 nan 0.000 0.433 281 M N 0.891 120.519 119.600 0.046 0.000 2.460 281 M HA -0.083 4.391 4.480 -0.010 0.000 0.263 281 M C 1.228 177.549 176.300 0.037 0.000 1.071 281 M CA 1.286 56.565 55.300 -0.035 0.000 1.096 281 M CB -0.376 32.196 32.600 -0.047 0.000 1.408 281 M HN 0.206 nan 8.290 nan 0.000 0.463 282 Q N -1.016 118.812 119.800 0.047 0.000 2.482 282 Q HA -0.021 4.313 4.340 -0.010 0.000 0.209 282 Q C 1.877 177.940 176.000 0.106 0.000 0.961 282 Q CA 0.217 56.077 55.803 0.094 0.000 0.945 282 Q CB -0.093 28.699 28.738 0.091 0.000 1.012 282 Q HN 0.284 nan 8.270 nan 0.000 0.515 283 V N -0.062 119.802 119.914 -0.084 0.000 2.720 283 V HA -0.198 3.915 4.120 -0.010 0.000 0.256 283 V C 1.028 176.863 176.094 -0.432 0.000 1.082 283 V CA 1.465 63.623 62.300 -0.235 0.000 1.101 283 V CB -0.305 31.232 31.823 -0.476 0.000 0.693 283 V HN 0.308 nan 8.190 nan 0.000 0.479 284 F N 0.295 120.165 119.950 -0.134 0.000 2.811 284 F HA 0.162 4.683 4.527 -0.010 0.000 0.301 284 F C 2.147 177.912 175.800 -0.058 0.000 1.151 284 F CA 0.561 58.442 58.000 -0.198 0.000 1.412 284 F CB -0.225 38.575 39.000 -0.334 0.000 1.113 284 F HN 0.282 nan 8.300 nan 0.000 0.579 285 E N -0.280 120.037 120.200 0.195 0.000 2.371 285 E HA 0.004 4.348 4.350 -0.010 0.000 0.194 285 E C -0.060 176.723 176.600 0.305 0.000 1.012 285 E CA 0.384 56.930 56.400 0.243 0.000 0.860 285 E CB 0.156 30.005 29.700 0.247 0.000 0.811 285 E HN 0.375 nan 8.360 nan 0.000 0.502 286 F N -0.759 119.211 119.950 0.034 0.000 2.650 286 F HA 0.627 5.147 4.527 -0.011 0.000 0.320 286 F C -1.080 174.731 175.800 0.019 0.000 1.091 286 F CA -1.711 56.318 58.000 0.047 0.000 0.962 286 F CB 1.193 40.233 39.000 0.067 0.000 1.363 286 F HN -0.403 nan 8.300 nan 0.000 0.482 287 Q N 1.591 121.429 119.800 0.064 0.000 2.340 287 Q HA 0.605 4.938 4.340 -0.010 0.000 0.268 287 Q C -1.867 174.177 176.000 0.072 0.000 1.031 287 Q CA -0.470 55.300 55.803 -0.054 0.000 0.804 287 Q CB 1.918 30.679 28.738 0.039 0.000 1.286 287 Q HN 0.875 nan 8.270 nan 0.000 0.448 288 L N 2.819 123.981 121.223 -0.102 0.000 2.326 288 L HA 0.425 4.759 4.340 -0.010 0.000 0.278 288 L C 0.322 177.254 176.870 0.104 0.000 1.092 288 L CA -0.568 54.225 54.840 -0.079 0.000 0.810 288 L CB 1.267 43.233 42.059 -0.155 0.000 1.153 288 L HN 0.860 nan 8.230 nan 0.000 0.439 289 S N 1.042 116.896 115.700 0.256 0.000 2.576 289 S HA -0.025 4.439 4.470 -0.010 0.000 0.272 289 S C 1.227 175.895 174.600 0.113 0.000 1.352 289 S CA -0.043 58.265 58.200 0.181 0.000 1.021 289 S CB 1.390 64.708 63.200 0.197 0.000 0.887 289 S HN 0.685 nan 8.310 nan 0.000 0.542 290 S N 0.285 116.033 115.700 0.079 0.000 2.383 290 S HA -0.190 4.274 4.470 -0.010 0.000 0.229 290 S C 1.768 176.407 174.600 0.066 0.000 1.030 290 S CA 1.669 59.904 58.200 0.058 0.000 1.002 290 S CB -0.736 62.488 63.200 0.041 0.000 0.829 290 S HN 0.855 nan 8.310 nan 0.000 0.467 291 E N -0.003 120.240 120.200 0.072 0.000 2.072 291 E HA -0.154 4.190 4.350 -0.010 0.000 0.191 291 E C 1.384 178.033 176.600 0.081 0.000 0.985 291 E CA 1.396 57.837 56.400 0.067 0.000 0.801 291 E CB -0.092 29.644 29.700 0.060 0.000 0.750 291 E HN 0.501 nan 8.360 nan 0.000 0.452 292 D N -0.083 120.385 120.400 0.113 0.000 2.219 292 D HA -0.132 4.502 4.640 -0.010 0.000 0.205 292 D C 1.851 178.209 176.300 0.095 0.000 0.970 292 D CA 0.675 54.748 54.000 0.121 0.000 0.851 292 D CB 0.006 40.928 40.800 0.202 0.000 0.943 292 D HN 0.251 nan 8.370 nan 0.000 0.488 293 M N 0.514 120.180 119.600 0.111 0.000 2.159 293 M HA -0.103 4.370 4.480 -0.010 0.000 0.263 293 M C 1.903 178.294 176.300 0.151 0.000 1.063 293 M CA 0.987 56.385 55.300 0.164 0.000 1.110 293 M CB -0.463 32.212 32.600 0.125 0.000 1.374 293 M HN -0.097 nan 8.290 nan 0.000 0.411 294 K N -0.033 120.423 120.400 0.094 0.000 2.097 294 K HA -0.039 4.275 4.320 -0.010 0.000 0.205 294 K C 2.102 178.733 176.600 0.052 0.000 1.050 294 K CA 0.930 57.259 56.287 0.071 0.000 0.938 294 K CB -0.658 31.872 32.500 0.050 0.000 0.718 294 K HN 0.222 nan 8.250 nan 0.000 0.442 295 V N 1.884 121.823 119.914 0.042 0.000 2.343 295 V HA -0.215 3.898 4.120 -0.010 0.000 0.247 295 V C 2.418 178.501 176.094 -0.018 0.000 1.051 295 V CA 1.407 63.719 62.300 0.020 0.000 1.036 295 V CB -0.408 31.431 31.823 0.027 0.000 0.654 295 V HN 0.204 nan 8.190 nan 0.000 0.451 296 L N -0.293 120.892 121.223 -0.063 0.000 2.093 296 L HA -0.163 4.171 4.340 -0.010 0.000 0.208 296 L C 2.314 179.070 176.870 -0.191 0.000 1.085 296 L CA 1.372 56.062 54.840 -0.250 0.000 0.755 296 L CB -0.752 40.958 42.059 -0.581 0.000 0.904 296 L HN 0.338 nan 8.230 nan 0.000 0.435 297 D N 0.279 120.688 120.400 0.014 0.000 2.218 297 D HA -0.135 4.499 4.640 -0.010 0.000 0.204 297 D C 2.067 178.392 176.300 0.043 0.000 0.976 297 D CA 1.400 55.461 54.000 0.101 0.000 0.853 297 D CB -0.189 40.684 40.800 0.121 0.000 0.939 297 D HN 0.375 nan 8.370 nan 0.000 0.481 298 G N 0.148 108.960 108.800 0.020 0.000 2.598 298 G HA2 -0.084 3.870 3.960 -0.010 0.000 0.215 298 G HA3 -0.084 3.870 3.960 -0.010 0.000 0.215 298 G C 1.561 176.478 174.900 0.028 0.000 1.131 298 G CA -0.100 45.013 45.100 0.020 0.000 0.785 298 G HN 0.264 nan 8.290 nan 0.000 0.539 299 L N 0.039 121.284 121.223 0.036 0.000 2.478 299 L HA 0.107 4.441 4.340 -0.010 0.000 0.223 299 L C 1.037 177.997 176.870 0.149 0.000 1.140 299 L CA -0.457 54.450 54.840 0.110 0.000 0.842 299 L CB -0.383 41.763 42.059 0.144 0.000 0.953 299 L HN 0.077 nan 8.230 nan 0.000 0.452 300 N N 1.985 120.740 118.700 0.092 0.000 2.359 300 N HA -0.119 4.614 4.740 -0.010 0.000 0.261 300 N C 0.775 176.301 175.510 0.026 0.000 1.267 300 N CA 0.553 53.649 53.050 0.076 0.000 0.864 300 N CB 0.343 38.855 38.487 0.041 0.000 1.063 300 N HN 0.249 nan 8.380 nan 0.000 0.474 301 R N 1.736 122.240 120.500 0.007 0.000 2.563 301 R HA 0.169 4.503 4.340 -0.010 0.000 0.443 301 R C -0.058 176.207 176.300 -0.059 0.000 0.956 301 R CA -0.523 55.538 56.100 -0.065 0.000 1.141 301 R CB -0.866 29.324 30.300 -0.184 0.000 1.553 301 R HN 0.507 nan 8.270 nan 0.000 0.577 302 N N 1.333 120.018 118.700 -0.024 0.000 2.725 302 N HA -0.217 4.516 4.740 -0.010 0.000 0.251 302 N C -0.790 174.695 175.510 -0.042 0.000 1.031 302 N CA 0.856 53.891 53.050 -0.027 0.000 0.720 302 N CB -0.627 37.850 38.487 -0.017 0.000 0.930 302 N HN 0.557 nan 8.380 nan 0.000 0.543 303 M N 1.193 120.774 119.600 -0.031 0.000 2.111 303 M HA 0.281 4.755 4.480 -0.010 0.000 0.351 303 M C -0.085 176.164 176.300 -0.086 0.000 1.214 303 M CA -0.266 54.972 55.300 -0.102 0.000 1.120 303 M CB 0.499 33.009 32.600 -0.150 0.000 1.443 303 M HN 0.197 nan 8.290 nan 0.000 0.429 304 R N 3.582 124.023 120.500 -0.098 0.000 2.233 304 R HA 0.204 4.538 4.340 -0.010 0.000 0.334 304 R C -0.391 175.915 176.300 0.010 0.000 1.037 304 R CA -0.091 55.983 56.100 -0.044 0.000 0.920 304 R CB 0.279 30.510 30.300 -0.114 0.000 1.137 304 R HN 0.838 nan 8.270 nan 0.000 0.492 305 Y N 3.275 123.692 120.300 0.195 0.000 2.224 305 Y HA -0.103 4.440 4.550 -0.012 0.000 0.289 305 Y C 0.883 176.945 175.900 0.271 0.000 1.146 305 Y CA 0.955 59.176 58.100 0.202 0.000 1.182 305 Y CB 0.319 38.885 38.460 0.177 0.000 0.983 305 Y HN 0.417 nan 8.280 nan 0.000 0.524 306 I N 2.601 123.449 120.570 0.463 0.000 2.557 306 I HA 0.154 4.318 4.170 -0.010 0.000 0.277 306 I C -1.900 174.485 176.117 0.447 0.000 1.106 306 I CA -1.460 60.159 61.300 0.532 0.000 1.180 306 I CB 1.283 39.664 38.000 0.636 0.000 1.392 306 I HN -0.059 nan 8.210 nan 0.000 0.506 307 P HA 0.038 nan 4.420 nan 0.000 0.249 307 P C 0.731 178.585 177.300 0.923 0.000 1.229 307 P CA 0.333 63.732 63.100 0.498 0.000 0.788 307 P CB 0.455 32.436 31.700 0.469 0.000 1.072 308 A N 0.211 123.541 122.820 0.850 0.000 2.687 308 A HA -0.157 4.157 4.320 -0.010 0.000 0.299 308 A C 1.679 179.662 177.584 0.666 0.000 1.497 308 A CA 0.695 53.244 52.037 0.853 0.000 0.751 308 A CB -2.181 17.232 19.000 0.688 0.000 1.048 308 A HN 0.404 nan 8.150 nan 0.000 0.464 309 A N 0.238 123.288 122.820 0.383 0.000 1.986 309 A HA -0.075 4.239 4.320 -0.010 0.000 0.220 309 A C 1.934 179.519 177.584 0.002 0.000 1.171 309 A CA 1.822 53.952 52.037 0.155 0.000 0.640 309 A CB -0.821 18.224 19.000 0.074 0.000 0.811 309 A HN 1.910 nan 8.150 nan 0.000 0.451 310 I N -5.396 115.122 120.570 -0.088 0.000 2.916 310 I HA -0.036 4.128 4.170 -0.010 0.000 0.267 310 I C 1.643 177.692 176.117 -0.114 0.000 1.263 310 I CA 1.176 62.364 61.300 -0.187 0.000 1.471 310 I CB -0.362 37.411 38.000 -0.378 0.000 1.089 310 I HN 0.118 nan 8.210 nan 0.000 0.468 311 F N 1.714 121.711 119.950 0.078 0.000 2.776 311 F HA 0.280 4.808 4.527 0.001 0.000 0.300 311 F C 1.210 176.965 175.800 -0.076 0.000 1.116 311 F CA -0.137 57.940 58.000 0.128 0.000 1.375 311 F CB -0.042 39.022 39.000 0.107 0.000 1.109 311 F HN -0.154 nan 8.300 nan 0.000 0.585 312 K N 0.444 120.728 120.400 -0.195 0.000 2.511 312 K HA 0.229 4.543 4.320 -0.010 0.000 0.280 312 K C 1.162 177.675 176.600 -0.146 0.000 1.008 312 K CA 1.094 57.040 56.287 -0.569 0.000 1.050 312 K CB 0.026 32.172 32.500 -0.591 0.000 0.889 312 K HN 0.379 nan 8.250 nan 0.000 0.484 313 G N 1.390 110.098 108.800 -0.153 0.000 2.278 313 G HA2 -0.237 3.717 3.960 -0.010 0.000 0.210 313 G HA3 -0.237 3.717 3.960 -0.010 0.000 0.210 313 G C -0.082 174.787 174.900 -0.051 0.000 1.000 313 G CA -0.337 44.783 45.100 0.034 0.000 0.635 313 G HN 0.750 nan 8.290 nan 0.000 0.495 314 H N 2.961 121.730 119.070 -0.500 0.000 2.886 314 H HA 0.267 4.816 4.556 -0.012 0.000 0.329 314 H C -0.993 174.130 175.328 -0.341 0.000 1.044 314 H CA -0.432 55.047 56.048 -0.949 0.000 1.456 314 H CB 1.470 30.662 29.762 -0.950 0.000 1.464 314 H HN 0.087 nan 8.280 nan 0.000 0.573 315 P HA -0.143 nan 4.420 nan 0.000 0.217 315 P C 0.414 177.743 177.300 0.047 0.000 1.148 315 P CA 1.282 64.341 63.100 -0.068 0.000 0.828 315 P CB 0.405 32.025 31.700 -0.132 0.000 0.783 316 N N -2.707 116.125 118.700 0.219 0.000 2.276 316 N HA 0.011 4.745 4.740 -0.010 0.000 0.212 316 N C -0.386 175.017 175.510 -0.178 0.000 1.127 316 N CA -0.264 52.758 53.050 -0.046 0.000 0.834 316 N CB -0.564 37.824 38.487 -0.166 0.000 1.014 316 N HN 0.199 nan 8.380 nan 0.000 0.491 317 W N 4.787 125.935 121.300 -0.253 0.000 2.613 317 W HA 0.066 4.720 4.660 -0.009 0.000 0.342 317 W C -1.244 175.054 176.519 -0.369 0.000 1.416 317 W CA -1.456 55.688 57.345 -0.335 0.000 1.335 317 W CB 0.667 30.027 29.460 -0.166 0.000 1.396 317 W HN 0.106 nan 8.180 nan 0.000 0.572 318 P HA -0.154 nan 4.420 nan 0.000 0.229 318 P C 0.648 177.441 177.300 -0.845 0.000 1.160 318 P CA 1.227 63.782 63.100 -0.909 0.000 0.777 318 P CB 0.030 31.155 31.700 -0.958 0.000 0.814 319 F N -0.974 118.322 119.950 -1.090 0.000 2.645 319 F HA 0.197 4.717 4.527 -0.012 0.000 0.300 319 F C 1.850 177.364 175.800 -0.477 0.000 1.115 319 F CA -0.434 57.035 58.000 -0.885 0.000 1.355 319 F CB -0.915 37.438 39.000 -1.077 0.000 1.026 319 F HN -0.148 nan 8.300 nan 0.000 0.536 320 L N -0.546 120.638 121.223 -0.065 0.000 2.221 320 L HA 0.215 4.549 4.340 -0.010 0.000 0.202 320 L C 0.718 177.648 176.870 0.100 0.000 1.074 320 L CA 1.018 55.986 54.840 0.213 0.000 0.795 320 L CB -0.328 41.915 42.059 0.306 0.000 0.960 320 L HN -0.185 nan 8.230 nan 0.000 0.458 321 D N 0.387 120.799 120.400 0.021 0.000 2.400 321 D HA -0.094 4.540 4.640 -0.010 0.000 0.238 321 D C 1.103 177.427 176.300 0.039 0.000 1.157 321 D CA 0.386 54.385 54.000 -0.001 0.000 0.889 321 D CB 0.725 41.480 40.800 -0.074 0.000 1.199 321 D HN 0.305 nan 8.370 nan 0.000 0.436 322 E N 0.696 120.928 120.200 0.053 0.000 2.130 322 E HA -0.211 4.133 4.350 -0.010 0.000 0.196 322 E C -0.181 176.559 176.600 0.234 0.000 0.998 322 E CA 1.348 57.831 56.400 0.137 0.000 0.806 322 E CB 0.174 29.984 29.700 0.184 0.000 0.738 322 E HN 0.580 nan 8.360 nan 0.000 0.459 323 Y N 0.000 120.309 120.300 0.015 0.000 2.660 323 Y HA 0.000 4.544 4.550 -0.011 0.000 0.201 323 Y CA 0.000 58.113 58.100 0.021 0.000 1.940 323 Y CB 0.000 38.450 38.460 -0.016 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758