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 2ipg_1_A DATA FIRST_RESID 5 DATA SEQUENCE CHCVILNDGN FIPVLGFGTA LPLECPASKA KELTKIAIDA GFHHFDSASV DATA SEQUENCE YNTEDHVGEA IRSKIADGTV RREDIFYTSK VWCTSLHPEL VRASLERSLQ DATA SEQUENCE KLQFDYVDLY LIHYPMALKP GEENFPVDEH GKLIFDRVDL CATWEAMEKC DATA SEQUENCE KDAGLTKSIG VSNFNYRQLE MILNKPGLKY KPVCNQVECH PYLNQMKLLD DATA SEQUENCE FCKSKDIVLV AYGVLGTQRY GGWVDQNSPV LLDEPVLGSM AKKYNRTPAL DATA SEQUENCE IALRYQLQRG IVVLNTSLKE ERIKENMQVF EFQLSSEDMK VLDGLNRNMR DATA SEQUENCE YIPAAIFKGH PNWPFLDEY 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 5 C HA 0.000 nan 4.460 nan 0.000 0.325 5 C C 0.000 174.919 174.990 -0.119 0.000 1.270 5 C CA 0.000 58.936 59.018 -0.137 0.000 1.963 5 C CB 0.000 27.681 27.740 -0.098 0.000 2.134 6 H N 2.569 121.551 119.070 -0.146 0.000 3.460 6 H HA 0.240 4.800 4.556 0.007 0.000 0.238 6 H C 0.598 175.914 175.328 -0.020 0.000 1.752 6 H CA 0.831 56.766 56.048 -0.188 0.000 1.503 6 H CB -0.270 29.156 29.762 -0.559 0.000 1.830 6 H HN 0.696 nan 8.280 nan 0.000 0.614 7 C N 1.064 120.436 119.300 0.120 0.000 2.913 7 C HA 0.665 5.129 4.460 0.008 0.000 0.322 7 C C 0.382 175.436 174.990 0.106 0.000 1.292 7 C CA -0.941 58.159 59.018 0.137 0.000 1.649 7 C CB 1.843 29.713 27.740 0.216 0.000 2.139 7 C HN 0.486 nan 8.230 nan 0.000 0.475 8 V N -0.845 119.086 119.914 0.029 0.000 3.046 8 V HA 0.712 4.836 4.120 0.008 0.000 0.316 8 V C -0.731 175.234 176.094 -0.214 0.000 1.104 8 V CA -0.731 61.531 62.300 -0.064 0.000 1.006 8 V CB 1.584 33.373 31.823 -0.056 0.000 1.058 8 V HN 0.748 nan 8.190 nan 0.000 0.440 9 I N 2.667 123.042 120.570 -0.325 0.000 2.331 9 I HA 0.394 4.568 4.170 0.008 0.000 0.292 9 I C -0.044 175.915 176.117 -0.262 0.000 0.998 9 I CA -0.358 60.640 61.300 -0.503 0.000 1.267 9 I CB 1.315 38.955 38.000 -0.601 0.000 1.386 9 I HN 0.475 nan 8.210 nan 0.000 0.476 10 L N 5.271 126.373 121.223 -0.202 0.000 2.466 10 L HA 0.136 4.481 4.340 0.008 0.000 0.257 10 L C 1.401 178.224 176.870 -0.077 0.000 1.189 10 L CA -0.397 54.388 54.840 -0.092 0.000 0.813 10 L CB 0.376 42.423 42.059 -0.019 0.000 1.118 10 L HN 0.677 nan 8.230 nan 0.000 0.471 11 N N -0.222 118.458 118.700 -0.034 0.000 2.609 11 N HA -0.172 4.572 4.740 0.008 0.000 0.190 11 N C 0.489 176.006 175.510 0.011 0.000 1.157 11 N CA 0.807 53.848 53.050 -0.016 0.000 0.918 11 N CB -0.382 38.106 38.487 0.001 0.000 0.978 11 N HN 0.664 nan 8.380 nan 0.000 0.448 12 D N -2.549 117.855 120.400 0.008 0.000 2.402 12 D HA 0.222 4.867 4.640 0.008 0.000 0.216 12 D C 1.216 177.516 176.300 0.000 0.000 1.128 12 D CA 0.037 54.046 54.000 0.016 0.000 0.833 12 D CB -0.255 40.536 40.800 -0.015 0.000 0.971 12 D HN 0.245 nan 8.370 nan 0.000 0.503 13 G N 0.166 108.950 108.800 -0.027 0.000 2.241 13 G HA2 -0.279 3.686 3.960 0.008 0.000 0.244 13 G HA3 -0.279 3.686 3.960 0.008 0.000 0.244 13 G C 0.197 175.094 174.900 -0.005 0.000 0.998 13 G CA -0.150 44.933 45.100 -0.028 0.000 0.621 13 G HN 0.404 nan 8.290 nan 0.000 0.519 14 N N 0.250 118.968 118.700 0.029 0.000 2.503 14 N HA 0.568 5.313 4.740 0.008 0.000 0.267 14 N C -0.412 175.161 175.510 0.105 0.000 1.214 14 N CA 0.184 53.330 53.050 0.160 0.000 0.959 14 N CB 0.388 38.968 38.487 0.155 0.000 1.142 14 N HN 0.068 nan 8.380 nan 0.000 0.455 15 F N 0.836 120.844 119.950 0.095 0.000 2.399 15 F HA 0.522 5.053 4.527 0.007 0.000 0.334 15 F C 0.709 176.558 175.800 0.083 0.000 1.097 15 F CA -0.715 57.325 58.000 0.066 0.000 1.076 15 F CB 1.001 40.025 39.000 0.041 0.000 1.162 15 F HN 0.180 nan 8.300 nan 0.000 0.495 16 I N 4.323 124.915 120.570 0.037 0.000 2.533 16 I HA 0.464 4.639 4.170 0.008 0.000 0.290 16 I C -2.776 173.210 176.117 -0.218 0.000 1.056 16 I CA -2.693 58.367 61.300 -0.400 0.000 1.057 16 I CB 2.537 40.148 38.000 -0.648 0.000 1.240 16 I HN 0.272 nan 8.210 nan 0.000 0.423 17 P HA 0.021 nan 4.420 nan 0.000 0.271 17 P C 0.849 178.234 177.300 0.141 0.000 1.216 17 P CA -0.290 62.853 63.100 0.072 0.000 0.771 17 P CB 0.871 32.691 31.700 0.200 0.000 0.864 18 V N 1.910 121.929 119.914 0.174 0.000 2.970 18 V HA -0.013 4.112 4.120 0.008 0.000 0.260 18 V C 0.617 176.798 176.094 0.144 0.000 1.100 18 V CA 1.165 63.556 62.300 0.151 0.000 1.122 18 V CB -0.855 31.063 31.823 0.158 0.000 0.721 18 V HN 0.290 nan 8.190 nan 0.000 0.483 19 L N 1.764 123.109 121.223 0.204 0.000 2.343 19 L HA 0.928 5.272 4.340 0.008 0.000 0.278 19 L C 0.059 176.997 176.870 0.115 0.000 0.996 19 L CA 0.087 54.992 54.840 0.109 0.000 0.831 19 L CB 1.018 43.112 42.059 0.060 0.000 1.232 19 L HN 0.200 nan 8.230 nan 0.000 0.413 20 G N 3.127 111.856 108.800 -0.119 0.000 2.481 20 G HA2 0.483 4.447 3.960 0.008 0.000 0.315 20 G HA3 0.483 4.447 3.960 0.008 0.000 0.315 20 G C -1.838 172.942 174.900 -0.200 0.000 1.231 20 G CA -0.536 44.293 45.100 -0.452 0.000 0.968 20 G HN 0.431 nan 8.290 nan 0.000 0.482 21 F N 1.686 121.344 119.950 -0.486 0.000 2.415 21 F HA 0.637 5.168 4.527 0.006 0.000 0.348 21 F C 0.648 176.304 175.800 -0.239 0.000 1.119 21 F CA -0.761 56.910 58.000 -0.548 0.000 1.069 21 F CB 1.424 39.873 39.000 -0.918 0.000 1.124 21 F HN 0.564 nan 8.300 nan 0.000 0.472 22 G N 2.518 110.839 108.800 -0.799 0.000 2.395 22 G HA2 0.390 4.355 3.960 0.008 0.000 0.283 22 G HA3 0.390 4.355 3.960 0.008 0.000 0.283 22 G C 0.284 174.862 174.900 -0.537 0.000 1.178 22 G CA -0.095 44.716 45.100 -0.482 0.000 0.837 22 G HN 0.805 nan 8.290 nan 0.000 0.518 23 T N -1.331 113.144 114.554 -0.133 0.000 3.174 23 T HA 0.548 4.902 4.350 0.008 0.000 0.269 23 T C 0.857 175.500 174.700 -0.095 0.000 1.017 23 T CA 0.295 62.395 62.100 0.001 0.000 0.899 23 T CB 0.375 69.392 68.868 0.248 0.000 1.077 23 T HN 0.759 nan 8.240 nan 0.000 0.552 24 A N 1.738 124.326 122.820 -0.386 0.000 2.354 24 A HA 0.748 5.072 4.320 0.008 0.000 0.269 24 A C -0.215 177.212 177.584 -0.261 0.000 1.109 24 A CA -0.573 51.062 52.037 -0.671 0.000 0.800 24 A CB 0.292 18.517 19.000 -1.292 0.000 1.045 24 A HN 0.607 nan 8.150 nan 0.000 0.489 25 L N 2.295 123.432 121.223 -0.143 0.000 2.354 25 L HA 0.458 4.803 4.340 0.008 0.000 0.264 25 L C -2.356 174.551 176.870 0.062 0.000 1.008 25 L CA -2.224 52.602 54.840 -0.023 0.000 0.819 25 L CB 2.019 44.066 42.059 -0.019 0.000 1.339 25 L HN 0.439 nan 8.230 nan 0.000 0.420 26 P HA -0.021 nan 4.420 nan 0.000 0.268 26 P C 0.494 177.839 177.300 0.076 0.000 1.208 26 P CA -0.369 62.795 63.100 0.107 0.000 0.777 26 P CB 0.629 32.324 31.700 -0.009 0.000 0.875 27 L N 2.663 123.945 121.223 0.098 0.000 2.187 27 L HA -0.190 4.155 4.340 0.008 0.000 0.213 27 L C 1.452 178.346 176.870 0.040 0.000 1.100 27 L CA 1.986 56.864 54.840 0.064 0.000 0.765 27 L CB -0.921 41.185 42.059 0.077 0.000 0.904 27 L HN 0.289 nan 8.230 nan 0.000 0.437 28 E N -1.109 119.111 120.200 0.033 0.000 2.478 28 E HA 0.002 4.357 4.350 0.008 0.000 0.198 28 E C 0.461 177.065 176.600 0.007 0.000 1.046 28 E CA 0.321 56.731 56.400 0.017 0.000 0.870 28 E CB -0.438 29.267 29.700 0.009 0.000 0.818 28 E HN 0.437 nan 8.360 nan 0.000 0.527 29 C N 2.569 121.872 119.300 0.005 0.000 2.358 29 C HA 0.419 4.883 4.460 0.008 0.000 0.342 29 C C -2.015 172.969 174.990 -0.010 0.000 1.234 29 C CA -1.853 57.161 59.018 -0.006 0.000 1.969 29 C CB 0.756 28.490 27.740 -0.010 0.000 2.346 29 C HN 0.245 nan 8.230 nan 0.000 0.525 30 P HA 0.170 nan 4.420 nan 0.000 0.275 30 P C 0.353 177.608 177.300 -0.075 0.000 1.227 30 P CA 0.204 63.282 63.100 -0.037 0.000 0.781 30 P CB 0.799 32.473 31.700 -0.043 0.000 0.906 31 A N 3.681 126.460 122.820 -0.068 0.000 1.917 31 A HA -0.232 4.092 4.320 0.008 0.000 0.219 31 A C 2.240 179.564 177.584 -0.434 0.000 1.182 31 A CA 2.513 54.491 52.037 -0.098 0.000 0.633 31 A CB -1.717 17.327 19.000 0.073 0.000 0.819 31 A HN 0.691 nan 8.150 nan 0.000 0.448 32 S N -0.185 115.114 115.700 -0.668 0.000 2.440 32 S HA -0.228 4.247 4.470 0.008 0.000 0.238 32 S C 1.726 176.111 174.600 -0.359 0.000 1.010 32 S CA 1.706 59.386 58.200 -0.867 0.000 0.972 32 S CB -0.320 62.643 63.200 -0.394 0.000 0.774 32 S HN 0.526 nan 8.310 nan 0.000 0.501 33 K N 2.433 122.711 120.400 -0.203 0.000 2.160 33 K HA 0.059 4.384 4.320 0.008 0.000 0.206 33 K C 2.071 178.650 176.600 -0.035 0.000 1.047 33 K CA 1.358 57.594 56.287 -0.084 0.000 0.930 33 K CB -1.058 31.413 32.500 -0.047 0.000 0.720 33 K HN 0.450 nan 8.250 nan 0.000 0.450 34 A N 0.742 123.542 122.820 -0.034 0.000 1.972 34 A HA -0.204 4.120 4.320 0.008 0.000 0.219 34 A C 2.094 179.727 177.584 0.082 0.000 1.169 34 A CA 1.884 53.964 52.037 0.072 0.000 0.635 34 A CB -0.541 18.529 19.000 0.115 0.000 0.810 34 A HN 0.443 nan 8.150 nan 0.000 0.446 35 K N -0.420 120.002 120.400 0.035 0.000 2.002 35 K HA -0.230 4.094 4.320 0.008 0.000 0.209 35 K C 2.060 178.671 176.600 0.017 0.000 1.048 35 K CA 1.806 58.123 56.287 0.051 0.000 0.930 35 K CB -0.170 32.371 32.500 0.068 0.000 0.714 35 K HN 0.337 nan 8.250 nan 0.000 0.438 36 E N 0.927 121.128 120.200 0.002 0.000 2.077 36 E HA -0.130 4.224 4.350 0.008 0.000 0.193 36 E C 1.955 178.547 176.600 -0.013 0.000 0.989 36 E CA 1.271 57.667 56.400 -0.006 0.000 0.800 36 E CB -0.208 29.486 29.700 -0.009 0.000 0.746 36 E HN 0.375 nan 8.360 nan 0.000 0.452 37 L N -0.202 121.028 121.223 0.013 0.000 2.083 37 L HA -0.157 4.188 4.340 0.008 0.000 0.209 37 L C 2.391 179.189 176.870 -0.120 0.000 1.083 37 L CA 1.617 56.454 54.840 -0.005 0.000 0.752 37 L CB -0.640 41.518 42.059 0.164 0.000 0.899 37 L HN 0.167 nan 8.230 nan 0.000 0.433 38 T N -0.518 114.034 114.554 -0.003 0.000 2.821 38 T HA -0.157 4.198 4.350 0.008 0.000 0.267 38 T C 1.928 176.569 174.700 -0.098 0.000 1.046 38 T CA 1.132 63.211 62.100 -0.036 0.000 1.139 38 T CB -0.035 68.800 68.868 -0.056 0.000 0.871 38 T HN 0.280 nan 8.240 nan 0.000 0.454 39 K N 0.589 120.947 120.400 -0.070 0.000 2.057 39 K HA 0.045 4.369 4.320 0.008 0.000 0.207 39 K C 2.196 178.774 176.600 -0.036 0.000 1.049 39 K CA 1.077 57.336 56.287 -0.046 0.000 0.931 39 K CB -0.293 32.191 32.500 -0.027 0.000 0.714 39 K HN 0.318 nan 8.250 nan 0.000 0.440 40 I N 1.023 121.552 120.570 -0.068 0.000 2.226 40 I HA -0.290 3.884 4.170 0.008 0.000 0.245 40 I C 2.509 178.580 176.117 -0.078 0.000 1.100 40 I CA 1.082 62.341 61.300 -0.068 0.000 1.374 40 I CB -0.366 37.580 38.000 -0.090 0.000 1.057 40 I HN 0.160 nan 8.210 nan 0.000 0.413 41 A N 1.083 123.775 122.820 -0.212 0.000 1.877 41 A HA -0.193 4.131 4.320 0.008 0.000 0.216 41 A C 2.303 180.018 177.584 0.217 0.000 1.186 41 A CA 1.574 53.489 52.037 -0.203 0.000 0.620 41 A CB -0.860 17.722 19.000 -0.696 0.000 0.822 41 A HN 0.374 nan 8.150 nan 0.000 0.443 42 I N -0.098 120.615 120.570 0.239 0.000 2.163 42 I HA -0.261 3.913 4.170 0.008 0.000 0.243 42 I C 1.775 177.951 176.117 0.098 0.000 1.085 42 I CA 1.632 63.062 61.300 0.217 0.000 1.347 42 I CB -0.501 37.568 38.000 0.114 0.000 1.044 42 I HN 0.245 nan 8.210 nan 0.000 0.408 43 D N 0.953 121.394 120.400 0.068 0.000 2.218 43 D HA -0.110 4.535 4.640 0.008 0.000 0.204 43 D C 2.053 178.388 176.300 0.058 0.000 0.976 43 D CA 1.304 55.333 54.000 0.049 0.000 0.853 43 D CB -0.063 40.756 40.800 0.033 0.000 0.939 43 D HN 0.355 nan 8.370 nan 0.000 0.481 44 A N -0.658 122.220 122.820 0.097 0.000 2.208 44 A HA 0.410 4.734 4.320 0.008 0.000 0.209 44 A C 1.766 179.378 177.584 0.048 0.000 1.161 44 A CA 1.196 53.298 52.037 0.110 0.000 0.782 44 A CB 0.033 19.157 19.000 0.207 0.000 0.816 44 A HN 0.264 nan 8.150 nan 0.000 0.477 45 G N -2.327 106.481 108.800 0.013 0.000 2.192 45 G HA2 -0.175 3.790 3.960 0.008 0.000 0.193 45 G HA3 -0.175 3.790 3.960 0.008 0.000 0.193 45 G C -0.056 174.678 174.900 -0.277 0.000 0.999 45 G CA -0.253 44.773 45.100 -0.124 0.000 0.659 45 G HN 0.250 nan 8.290 nan 0.000 0.503 46 F N 1.547 121.403 119.950 -0.156 0.000 2.495 46 F HA 0.520 5.052 4.527 0.009 0.000 0.365 46 F C 1.599 177.280 175.800 -0.197 0.000 1.090 46 F CA 0.239 58.136 58.000 -0.172 0.000 1.235 46 F CB 0.737 39.569 39.000 -0.281 0.000 1.119 46 F HN 0.088 nan 8.300 nan 0.000 0.562 47 H N 0.774 120.017 119.070 0.289 0.000 3.170 47 H HA 0.059 4.620 4.556 0.008 0.000 0.264 47 H C -0.317 175.299 175.328 0.479 0.000 1.113 47 H CA 0.105 56.396 56.048 0.405 0.000 1.194 47 H CB 0.330 30.258 29.762 0.277 0.000 1.553 47 H HN 0.603 nan 8.280 nan 0.000 0.538 48 H N -0.287 118.916 119.070 0.222 0.000 2.511 48 H HA 0.335 4.895 4.556 0.007 0.000 0.328 48 H C -1.369 173.904 175.328 -0.092 0.000 1.044 48 H CA -0.570 55.614 56.048 0.227 0.000 1.212 48 H CB 0.556 30.388 29.762 0.117 0.000 1.428 48 H HN -0.158 nan 8.280 nan 0.000 0.483 49 F N 3.134 123.506 119.950 0.703 0.000 2.507 49 F HA 0.169 4.700 4.527 0.008 0.000 0.325 49 F C -0.220 175.762 175.800 0.303 0.000 1.116 49 F CA -0.851 57.417 58.000 0.447 0.000 0.930 49 F CB 1.955 41.234 39.000 0.465 0.000 1.146 49 F HN 0.597 nan 8.300 nan 0.000 0.447 50 D N 1.582 122.134 120.400 0.253 0.000 2.256 50 D HA 0.595 5.239 4.640 0.008 0.000 0.240 50 D C -0.713 175.659 176.300 0.120 0.000 1.062 50 D CA 0.091 54.165 54.000 0.123 0.000 0.832 50 D CB 1.368 42.214 40.800 0.076 0.000 1.135 50 D HN 0.451 nan 8.370 nan 0.000 0.484 51 S N 1.924 117.614 115.700 -0.016 0.000 2.840 51 S HA 0.953 5.428 4.470 0.008 0.000 0.307 51 S C -1.804 172.623 174.600 -0.288 0.000 1.180 51 S CA -0.188 58.063 58.200 0.085 0.000 0.846 51 S CB 1.212 64.493 63.200 0.135 0.000 1.233 51 S HN 0.774 nan 8.310 nan 0.000 0.548 52 A N 0.305 122.817 122.820 -0.513 0.000 2.599 52 A HA 0.580 4.905 4.320 0.008 0.000 0.294 52 A C 0.622 178.009 177.584 -0.328 0.000 1.055 52 A CA 0.239 51.909 52.037 -0.612 0.000 0.683 52 A CB 0.389 18.667 19.000 -1.203 0.000 1.278 52 A HN 1.398 nan 8.150 nan 0.000 0.412 53 S N 0.346 115.980 115.700 -0.111 0.000 2.399 53 S HA -0.125 4.349 4.470 0.008 0.000 0.231 53 S C 1.591 176.132 174.600 -0.098 0.000 1.022 53 S CA 1.922 60.108 58.200 -0.024 0.000 0.983 53 S CB -0.404 62.842 63.200 0.076 0.000 0.803 53 S HN 1.610 nan 8.310 nan 0.000 0.480 54 V N 0.725 120.504 119.914 -0.226 0.000 2.970 54 V HA 0.020 4.145 4.120 0.008 0.000 0.260 54 V C 1.629 177.676 176.094 -0.079 0.000 1.100 54 V CA 0.990 63.073 62.300 -0.362 0.000 1.122 54 V CB -0.791 30.477 31.823 -0.926 0.000 0.721 54 V HN 0.715 nan 8.190 nan 0.000 0.483 55 Y N 0.005 120.247 120.300 -0.096 0.000 2.509 55 Y HA -0.014 4.540 4.550 0.006 0.000 0.293 55 Y C 1.580 177.469 175.900 -0.019 0.000 1.133 55 Y CA 0.103 58.162 58.100 -0.068 0.000 1.283 55 Y CB 0.079 38.519 38.460 -0.033 0.000 1.001 55 Y HN 0.337 nan 8.280 nan 0.000 0.555 56 N N 0.271 119.055 118.700 0.140 0.000 2.741 56 N HA -0.163 4.582 4.740 0.008 0.000 0.250 56 N C 0.551 176.158 175.510 0.162 0.000 1.115 56 N CA 1.469 54.585 53.050 0.111 0.000 0.724 56 N CB -1.582 36.960 38.487 0.093 0.000 1.090 56 N HN 0.573 nan 8.380 nan 0.000 0.558 57 T N -4.968 109.702 114.554 0.193 0.000 3.058 57 T HA 0.196 4.551 4.350 0.008 0.000 0.278 57 T C 1.256 176.069 174.700 0.187 0.000 0.974 57 T CA -0.199 62.041 62.100 0.233 0.000 0.893 57 T CB 0.643 69.644 68.868 0.221 0.000 1.138 57 T HN 0.102 nan 8.240 nan 0.000 0.529 58 E N 2.437 122.714 120.200 0.128 0.000 2.070 58 E HA -0.225 4.130 4.350 0.008 0.000 0.197 58 E C 1.894 178.450 176.600 -0.075 0.000 1.004 58 E CA 1.825 58.267 56.400 0.070 0.000 0.805 58 E CB -0.143 29.584 29.700 0.046 0.000 0.744 58 E HN 0.757 nan 8.360 nan 0.000 0.451 59 D N 0.336 120.660 120.400 -0.127 0.000 2.144 59 D HA -0.213 4.431 4.640 0.008 0.000 0.199 59 D C 1.709 177.869 176.300 -0.232 0.000 0.984 59 D CA 1.323 55.183 54.000 -0.234 0.000 0.834 59 D CB -0.671 39.958 40.800 -0.284 0.000 0.955 59 D HN 0.330 nan 8.370 nan 0.000 0.465 60 H N 0.186 119.238 119.070 -0.031 0.000 2.395 60 H HA 0.052 4.611 4.556 0.005 0.000 0.299 60 H C 2.454 177.770 175.328 -0.021 0.000 1.070 60 H CA 0.878 56.917 56.048 -0.015 0.000 1.356 60 H CB 0.081 29.851 29.762 0.015 0.000 1.401 60 H HN 0.103 nan 8.280 nan 0.000 0.524 61 V N 0.358 120.337 119.914 0.109 0.000 2.379 61 V HA -0.128 3.997 4.120 0.008 0.000 0.245 61 V C 2.734 178.790 176.094 -0.064 0.000 1.044 61 V CA 1.660 64.001 62.300 0.067 0.000 1.036 61 V CB -0.977 30.961 31.823 0.192 0.000 0.664 61 V HN 0.489 nan 8.190 nan 0.000 0.453 62 G N -0.591 108.086 108.800 -0.205 0.000 2.422 62 G HA2 -0.287 3.677 3.960 0.008 0.000 0.218 62 G HA3 -0.287 3.677 3.960 0.008 0.000 0.218 62 G C 1.526 176.353 174.900 -0.121 0.000 1.146 62 G CA 0.934 45.809 45.100 -0.375 0.000 0.769 62 G HN 0.576 nan 8.290 nan 0.000 0.547 63 E N 0.437 120.583 120.200 -0.089 0.000 2.106 63 E HA -0.019 4.335 4.350 0.008 0.000 0.192 63 E C 2.727 179.321 176.600 -0.010 0.000 0.984 63 E CA 0.930 57.309 56.400 -0.034 0.000 0.806 63 E CB -0.211 29.477 29.700 -0.020 0.000 0.750 63 E HN 0.342 nan 8.360 nan 0.000 0.458 64 A N 1.113 123.924 122.820 -0.015 0.000 1.873 64 A HA -0.139 4.186 4.320 0.008 0.000 0.215 64 A C 2.159 179.713 177.584 -0.049 0.000 1.186 64 A CA 1.238 53.256 52.037 -0.032 0.000 0.616 64 A CB -0.576 18.393 19.000 -0.052 0.000 0.823 64 A HN 0.317 nan 8.150 nan 0.000 0.442 65 I N -0.940 119.597 120.570 -0.055 0.000 2.179 65 I HA -0.269 3.905 4.170 0.008 0.000 0.242 65 I C 2.785 178.911 176.117 0.016 0.000 1.088 65 I CA 1.448 62.732 61.300 -0.028 0.000 1.357 65 I CB -0.374 37.673 38.000 0.078 0.000 1.051 65 I HN 0.284 nan 8.210 nan 0.000 0.409 66 R N 0.016 120.554 120.500 0.064 0.000 2.120 66 R HA -0.153 4.192 4.340 0.008 0.000 0.234 66 R C 2.544 178.849 176.300 0.009 0.000 1.123 66 R CA 1.555 57.680 56.100 0.042 0.000 0.975 66 R CB -0.375 29.968 30.300 0.072 0.000 0.866 66 R HN 0.286 nan 8.270 nan 0.000 0.446 67 S N 0.584 116.287 115.700 0.005 0.000 2.368 67 S HA -0.088 4.386 4.470 0.008 0.000 0.224 67 S C 1.716 176.316 174.600 -0.001 0.000 1.029 67 S CA 1.115 59.315 58.200 0.000 0.000 0.988 67 S CB 0.109 63.308 63.200 -0.001 0.000 0.838 67 S HN 0.108 nan 8.310 nan 0.000 0.462 68 K N 0.819 121.217 120.400 -0.004 0.000 2.296 68 K HA 0.197 4.521 4.320 0.008 0.000 0.200 68 K C 1.863 178.468 176.600 0.009 0.000 1.048 68 K CA 0.552 56.841 56.287 0.004 0.000 0.966 68 K CB -0.348 32.154 32.500 0.003 0.000 0.754 68 K HN 0.499 nan 8.250 nan 0.000 0.466 69 I N 0.472 121.041 120.570 -0.001 0.000 2.400 69 I HA -0.154 4.020 4.170 0.008 0.000 0.248 69 I C 2.332 178.445 176.117 -0.007 0.000 1.109 69 I CA 0.674 61.969 61.300 -0.008 0.000 1.425 69 I CB -0.282 37.695 38.000 -0.038 0.000 1.094 69 I HN -0.024 nan 8.210 nan 0.000 0.425 70 A N 1.541 124.357 122.820 -0.007 0.000 1.877 70 A HA -0.259 4.065 4.320 0.008 0.000 0.216 70 A C 1.721 179.305 177.584 -0.001 0.000 1.186 70 A CA 2.249 54.283 52.037 -0.005 0.000 0.620 70 A CB -0.776 18.222 19.000 -0.004 0.000 0.822 70 A HN 0.588 nan 8.150 nan 0.000 0.443 71 D N -2.144 118.258 120.400 0.003 0.000 2.336 71 D HA 0.304 4.949 4.640 0.008 0.000 0.229 71 D C 1.089 177.394 176.300 0.009 0.000 1.061 71 D CA 0.909 54.913 54.000 0.005 0.000 0.875 71 D CB -0.595 40.209 40.800 0.007 0.000 0.904 71 D HN 0.820 nan 8.370 nan 0.000 0.525 72 G N -0.832 107.974 108.800 0.009 0.000 2.179 72 G HA2 -0.361 3.603 3.960 0.008 0.000 0.260 72 G HA3 -0.361 3.603 3.960 0.008 0.000 0.260 72 G C 1.177 176.091 174.900 0.024 0.000 0.977 72 G CA 0.645 45.752 45.100 0.013 0.000 0.641 72 G HN 0.373 nan 8.290 nan 0.000 0.533 73 T N -1.143 113.428 114.554 0.029 0.000 2.777 73 T HA 0.302 4.657 4.350 0.008 0.000 0.266 73 T C 1.050 175.792 174.700 0.069 0.000 1.040 73 T CA 1.647 63.773 62.100 0.044 0.000 1.141 73 T CB 0.254 69.147 68.868 0.041 0.000 0.868 73 T HN 1.053 nan 8.240 nan 0.000 0.444 74 V N 0.324 120.280 119.914 0.069 0.000 3.188 74 V HA 0.546 4.670 4.120 0.008 0.000 0.305 74 V C -1.616 174.515 176.094 0.062 0.000 1.232 74 V CA -1.298 61.065 62.300 0.104 0.000 1.043 74 V CB 2.375 34.300 31.823 0.169 0.000 1.068 74 V HN 0.007 nan 8.190 nan 0.000 0.439 75 R N 1.827 122.364 120.500 0.062 0.000 2.668 75 R HA 0.461 4.805 4.340 0.008 0.000 0.279 75 R C 0.665 176.973 176.300 0.013 0.000 0.976 75 R CA -0.751 55.361 56.100 0.020 0.000 0.978 75 R CB 1.319 31.624 30.300 0.008 0.000 1.133 75 R HN 0.769 nan 8.270 nan 0.000 0.484 76 R N 2.149 122.624 120.500 -0.042 0.000 2.091 76 R HA -0.159 4.185 4.340 0.008 0.000 0.238 76 R C 1.650 177.946 176.300 -0.007 0.000 1.136 76 R CA 2.137 58.177 56.100 -0.100 0.000 0.959 76 R CB -0.135 30.051 30.300 -0.190 0.000 0.856 76 R HN 0.688 nan 8.270 nan 0.000 0.437 77 E N -0.244 119.971 120.200 0.027 0.000 2.333 77 E HA -0.175 4.180 4.350 0.008 0.000 0.198 77 E C 0.269 176.902 176.600 0.054 0.000 1.007 77 E CA 1.230 57.663 56.400 0.056 0.000 0.845 77 E CB -0.164 29.546 29.700 0.016 0.000 0.766 77 E HN 0.398 nan 8.360 nan 0.000 0.507 78 D N 0.312 120.742 120.400 0.050 0.000 2.350 78 D HA 0.140 4.785 4.640 0.008 0.000 0.213 78 D C 0.309 176.715 176.300 0.177 0.000 1.031 78 D CA 0.024 54.043 54.000 0.031 0.000 0.861 78 D CB 0.498 41.281 40.800 -0.029 0.000 0.926 78 D HN 0.152 nan 8.370 nan 0.000 0.520 79 I N 0.851 121.559 120.570 0.229 0.000 2.392 79 I HA 0.232 4.407 4.170 0.008 0.000 0.295 79 I C -0.432 175.914 176.117 0.381 0.000 0.985 79 I CA -0.786 60.733 61.300 0.367 0.000 1.221 79 I CB 1.063 39.221 38.000 0.263 0.000 1.366 79 I HN -0.214 nan 8.210 nan 0.000 0.467 80 F N 7.999 128.164 119.950 0.358 0.000 2.403 80 F HA 0.369 4.900 4.527 0.007 0.000 0.355 80 F C -1.008 175.029 175.800 0.395 0.000 1.119 80 F CA -0.765 57.398 58.000 0.271 0.000 1.007 80 F CB 0.802 39.860 39.000 0.098 0.000 1.194 80 F HN 0.340 nan 8.300 nan 0.000 0.443 81 Y N 4.762 125.164 120.300 0.169 0.000 2.352 81 Y HA 0.588 5.142 4.550 0.007 0.000 0.339 81 Y C -0.660 175.359 175.900 0.197 0.000 0.992 81 Y CA -0.417 57.877 58.100 0.323 0.000 1.100 81 Y CB 1.457 40.122 38.460 0.343 0.000 1.192 81 Y HN 0.532 nan 8.280 nan 0.000 0.458 82 T N 4.675 119.042 114.554 -0.312 0.000 2.823 82 T HA 0.495 4.849 4.350 0.008 0.000 0.279 82 T C -0.915 173.545 174.700 -0.400 0.000 0.998 82 T CA -0.643 61.363 62.100 -0.156 0.000 0.994 82 T CB 1.446 70.390 68.868 0.126 0.000 0.960 82 T HN 0.594 nan 8.240 nan 0.000 0.448 83 S N 1.840 117.520 115.700 -0.034 0.000 2.709 83 S HA 0.789 5.264 4.470 0.008 0.000 0.302 83 S C -1.604 173.019 174.600 0.039 0.000 1.127 83 S CA -0.863 57.377 58.200 0.067 0.000 0.905 83 S CB 1.003 64.421 63.200 0.363 0.000 1.151 83 S HN 0.633 nan 8.310 nan 0.000 0.510 84 K N 0.975 121.323 120.400 -0.087 0.000 2.525 84 K HA 0.456 4.781 4.320 0.008 0.000 0.254 84 K C -1.648 174.817 176.600 -0.225 0.000 0.934 84 K CA -0.752 55.334 56.287 -0.335 0.000 0.802 84 K CB 2.092 34.353 32.500 -0.397 0.000 1.295 84 K HN 0.389 nan 8.250 nan 0.000 0.433 85 V N 3.855 123.512 119.914 -0.428 0.000 2.488 85 V HA 0.219 4.344 4.120 0.008 0.000 0.277 85 V C -0.235 175.963 176.094 0.173 0.000 1.046 85 V CA -0.409 61.849 62.300 -0.071 0.000 0.986 85 V CB 0.303 32.053 31.823 -0.121 0.000 0.989 85 V HN 0.763 nan 8.190 nan 0.000 0.475 86 W N 6.262 127.586 121.300 0.041 0.000 2.129 86 W HA 0.152 4.818 4.660 0.010 0.000 0.349 86 W C 1.199 177.755 176.519 0.061 0.000 1.279 86 W CA -0.583 56.792 57.345 0.050 0.000 1.306 86 W CB 1.260 30.720 29.460 0.000 0.000 1.140 86 W HN 0.781 nan 8.180 nan 0.000 0.613 87 C N 1.117 119.800 119.300 -1.028 0.000 2.398 87 C HA -0.253 4.211 4.460 0.008 0.000 0.279 87 C C 2.578 177.391 174.990 -0.295 0.000 1.250 87 C CA 2.018 60.597 59.018 -0.731 0.000 1.786 87 C CB -1.990 25.151 27.740 -1.000 0.000 2.018 87 C HN 0.772 nan 8.230 nan 0.000 0.494 88 T N -2.513 111.930 114.554 -0.185 0.000 3.118 88 T HA -0.007 4.347 4.350 0.008 0.000 0.260 88 T C 1.101 175.827 174.700 0.044 0.000 1.139 88 T CA 1.200 63.311 62.100 0.019 0.000 1.085 88 T CB -0.196 68.755 68.868 0.137 0.000 0.934 88 T HN 0.423 nan 8.240 nan 0.000 0.518 89 S N 0.416 116.160 115.700 0.074 0.000 2.711 89 S HA 0.449 4.923 4.470 0.008 0.000 0.247 89 S C 1.142 175.816 174.600 0.123 0.000 1.079 89 S CA -0.476 57.784 58.200 0.101 0.000 1.050 89 S CB -0.052 63.230 63.200 0.136 0.000 0.885 89 S HN 0.378 nan 8.310 nan 0.000 0.498 90 L N 0.367 121.663 121.223 0.123 0.000 2.395 90 L HA 0.122 4.467 4.340 0.008 0.000 0.218 90 L C 0.413 177.400 176.870 0.194 0.000 1.130 90 L CA 0.483 55.406 54.840 0.138 0.000 0.826 90 L CB -0.447 41.671 42.059 0.098 0.000 0.941 90 L HN 0.335 nan 8.230 nan 0.000 0.451 91 H N 0.861 119.966 119.070 0.058 0.000 3.094 91 H HA -0.022 4.539 4.556 0.008 0.000 0.320 91 H C -1.391 173.975 175.328 0.062 0.000 1.000 91 H CA -1.267 54.815 56.048 0.057 0.000 1.413 91 H CB 0.361 30.155 29.762 0.053 0.000 1.405 91 H HN -0.137 nan 8.280 nan 0.000 0.586 92 P HA -0.219 nan 4.420 nan 0.000 0.216 92 P C 1.240 178.601 177.300 0.102 0.000 1.154 92 P CA 1.705 64.861 63.100 0.092 0.000 0.865 92 P CB 0.295 32.027 31.700 0.052 0.000 0.789 93 E N -0.231 120.040 120.200 0.118 0.000 2.511 93 E HA -0.076 4.279 4.350 0.008 0.000 0.196 93 E C 1.335 177.996 176.600 0.103 0.000 1.066 93 E CA 0.801 57.261 56.400 0.101 0.000 0.871 93 E CB -0.748 29.012 29.700 0.099 0.000 0.863 93 E HN 0.325 nan 8.360 nan 0.000 0.520 94 L N -0.065 121.234 121.223 0.128 0.000 2.672 94 L HA 0.119 4.463 4.340 0.008 0.000 0.236 94 L C 2.194 179.135 176.870 0.118 0.000 1.092 94 L CA -0.083 54.821 54.840 0.107 0.000 0.887 94 L CB 0.333 42.450 42.059 0.095 0.000 1.168 94 L HN -0.115 nan 8.230 nan 0.000 0.502 95 V N 0.725 120.718 119.914 0.132 0.000 2.252 95 V HA -0.348 3.777 4.120 0.008 0.000 0.249 95 V C 2.671 178.863 176.094 0.165 0.000 1.056 95 V CA 2.350 64.748 62.300 0.164 0.000 1.022 95 V CB -0.565 31.348 31.823 0.150 0.000 0.641 95 V HN 0.473 nan 8.190 nan 0.000 0.445 96 R N 0.023 120.583 120.500 0.100 0.000 2.096 96 R HA -0.141 4.203 4.340 0.008 0.000 0.235 96 R C 2.286 178.609 176.300 0.039 0.000 1.127 96 R CA 1.551 57.681 56.100 0.050 0.000 0.968 96 R CB -0.487 29.829 30.300 0.026 0.000 0.861 96 R HN 0.498 nan 8.270 nan 0.000 0.440 97 A N -0.179 122.674 122.820 0.054 0.000 1.940 97 A HA -0.195 4.129 4.320 0.008 0.000 0.219 97 A C 2.159 179.776 177.584 0.055 0.000 1.176 97 A CA 1.983 54.046 52.037 0.045 0.000 0.631 97 A CB -0.770 18.259 19.000 0.048 0.000 0.814 97 A HN 0.471 nan 8.150 nan 0.000 0.446 98 S N -0.909 114.849 115.700 0.097 0.000 2.368 98 S HA -0.114 4.361 4.470 0.008 0.000 0.224 98 S C 1.925 176.594 174.600 0.116 0.000 1.029 98 S CA 1.400 59.680 58.200 0.133 0.000 0.988 98 S CB -0.417 62.908 63.200 0.208 0.000 0.838 98 S HN 0.496 nan 8.310 nan 0.000 0.462 99 L N 2.077 123.340 121.223 0.066 0.000 2.046 99 L HA 0.012 4.357 4.340 0.008 0.000 0.208 99 L C 2.138 178.932 176.870 -0.127 0.000 1.077 99 L CA 2.045 56.768 54.840 -0.194 0.000 0.747 99 L CB -0.994 40.756 42.059 -0.515 0.000 0.896 99 L HN 0.360 nan 8.230 nan 0.000 0.432 100 E N -0.750 119.410 120.200 -0.067 0.000 2.153 100 E HA -0.260 4.094 4.350 0.008 0.000 0.194 100 E C 2.284 178.863 176.600 -0.035 0.000 0.988 100 E CA 1.076 57.447 56.400 -0.048 0.000 0.811 100 E CB -0.193 29.492 29.700 -0.025 0.000 0.746 100 E HN 0.460 nan 8.360 nan 0.000 0.466 101 R N 0.612 121.104 120.500 -0.013 0.000 2.075 101 R HA -0.088 4.257 4.340 0.008 0.000 0.232 101 R C 2.355 178.639 176.300 -0.027 0.000 1.126 101 R CA 1.434 57.529 56.100 -0.009 0.000 0.963 101 R CB 0.001 30.312 30.300 0.018 0.000 0.858 101 R HN -0.010 nan 8.270 nan 0.000 0.435 102 S N 0.945 116.635 115.700 -0.016 0.000 2.368 102 S HA -0.094 4.381 4.470 0.008 0.000 0.225 102 S C 1.853 176.388 174.600 -0.109 0.000 1.030 102 S CA 1.091 59.272 58.200 -0.031 0.000 0.999 102 S CB -0.160 63.063 63.200 0.039 0.000 0.844 102 S HN 0.281 nan 8.310 nan 0.000 0.459 103 L N 1.232 122.394 121.223 -0.102 0.000 2.083 103 L HA -0.187 4.158 4.340 0.008 0.000 0.209 103 L C 2.703 179.502 176.870 -0.118 0.000 1.083 103 L CA 1.230 56.001 54.840 -0.116 0.000 0.752 103 L CB -0.528 41.492 42.059 -0.065 0.000 0.899 103 L HN 0.378 nan 8.230 nan 0.000 0.433 104 Q N -0.363 119.385 119.800 -0.087 0.000 2.119 104 Q HA -0.174 4.170 4.340 0.008 0.000 0.201 104 Q C 2.191 178.126 176.000 -0.107 0.000 0.972 104 Q CA 1.060 56.818 55.803 -0.076 0.000 0.847 104 Q CB 0.055 28.762 28.738 -0.050 0.000 0.903 104 Q HN 0.332 nan 8.270 nan 0.000 0.433 105 K N 0.556 120.879 120.400 -0.128 0.000 2.097 105 K HA -0.071 4.254 4.320 0.008 0.000 0.205 105 K C 1.988 178.442 176.600 -0.242 0.000 1.050 105 K CA 0.927 57.121 56.287 -0.155 0.000 0.938 105 K CB -0.109 32.314 32.500 -0.129 0.000 0.718 105 K HN 0.248 nan 8.250 nan 0.000 0.442 106 L N 0.538 121.545 121.223 -0.360 0.000 2.270 106 L HA 0.000 4.345 4.340 0.008 0.000 0.210 106 L C 0.400 177.005 176.870 -0.443 0.000 1.104 106 L CA 0.305 54.743 54.840 -0.670 0.000 0.804 106 L CB -0.262 41.035 42.059 -1.270 0.000 0.937 106 L HN 0.231 nan 8.230 nan 0.000 0.450 107 Q N -0.600 119.079 119.800 -0.202 0.000 2.481 107 Q HA -0.176 4.169 4.340 0.008 0.000 0.283 107 Q C -0.559 175.551 176.000 0.184 0.000 1.292 107 Q CA 0.543 56.332 55.803 -0.023 0.000 0.819 107 Q CB -2.002 26.726 28.738 -0.017 0.000 1.202 107 Q HN 0.400 nan 8.270 nan 0.000 0.446 108 F N -0.889 118.946 119.950 -0.192 0.000 2.523 108 F HA 0.262 4.794 4.527 0.009 0.000 0.329 108 F C 1.417 177.108 175.800 -0.182 0.000 1.061 108 F CA -1.204 56.647 58.000 -0.248 0.000 0.967 108 F CB 1.248 40.026 39.000 -0.370 0.000 1.218 108 F HN -0.083 nan 8.300 nan 0.000 0.480 109 D N 0.422 120.813 120.400 -0.014 0.000 2.305 109 D HA -0.002 4.642 4.640 0.008 0.000 0.206 109 D C -0.650 175.732 176.300 0.136 0.000 0.974 109 D CA 1.191 55.226 54.000 0.058 0.000 0.871 109 D CB 0.489 41.354 40.800 0.108 0.000 0.947 109 D HN 0.452 nan 8.370 nan 0.000 0.516 110 Y N -1.535 118.773 120.300 0.014 0.000 2.713 110 Y HA 0.453 5.008 4.550 0.008 0.000 0.335 110 Y C -1.225 174.715 175.900 0.066 0.000 1.222 110 Y CA -1.654 56.442 58.100 -0.006 0.000 1.061 110 Y CB 0.802 39.230 38.460 -0.054 0.000 1.314 110 Y HN -0.243 nan 8.280 nan 0.000 0.453 111 V N -1.521 118.505 119.914 0.187 0.000 2.815 111 V HA 0.542 4.667 4.120 0.008 0.000 0.314 111 V C -0.557 175.676 176.094 0.232 0.000 1.064 111 V CA -0.530 61.898 62.300 0.214 0.000 0.952 111 V CB 1.939 33.923 31.823 0.270 0.000 1.020 111 V HN 0.925 nan 8.190 nan 0.000 0.439 112 D N 1.392 121.812 120.400 0.033 0.000 2.234 112 D HA 0.211 4.855 4.640 0.008 0.000 0.205 112 D C 0.053 176.172 176.300 -0.302 0.000 0.962 112 D CA 1.165 54.986 54.000 -0.297 0.000 0.855 112 D CB 0.263 40.419 40.800 -1.074 0.000 0.951 112 D HN 0.451 nan 8.370 nan 0.000 0.500 113 L N -0.609 120.538 121.223 -0.127 0.000 2.472 113 L HA 0.459 4.803 4.340 0.008 0.000 0.260 113 L C -2.203 174.788 176.870 0.201 0.000 0.963 113 L CA -1.115 53.768 54.840 0.073 0.000 0.829 113 L CB 1.808 44.000 42.059 0.223 0.000 1.348 113 L HN -0.183 nan 8.230 nan 0.000 0.408 114 Y N 4.560 124.868 120.300 0.014 0.000 2.373 114 Y HA 0.770 5.325 4.550 0.007 0.000 0.336 114 Y C -1.512 174.397 175.900 0.015 0.000 0.979 114 Y CA -1.079 57.026 58.100 0.007 0.000 1.080 114 Y CB 1.611 40.068 38.460 -0.006 0.000 1.190 114 Y HN 0.568 nan 8.280 nan 0.000 0.446 115 L N 5.997 127.068 121.223 -0.254 0.000 2.341 115 L HA 0.584 4.928 4.340 0.008 0.000 0.267 115 L C -0.630 176.073 176.870 -0.279 0.000 1.009 115 L CA -1.171 53.550 54.840 -0.197 0.000 0.819 115 L CB 2.488 44.462 42.059 -0.142 0.000 1.323 115 L HN 0.490 nan 8.230 nan 0.000 0.425 116 I N 1.105 121.612 120.570 -0.105 0.000 2.379 116 I HA 0.031 4.206 4.170 0.008 0.000 0.290 116 I C 1.185 177.337 176.117 0.059 0.000 1.063 116 I CA 0.021 61.327 61.300 0.009 0.000 1.351 116 I CB 0.897 38.999 38.000 0.170 0.000 1.410 116 I HN 0.713 nan 8.210 nan 0.000 0.505 117 H N 5.979 125.032 119.070 -0.028 0.000 2.352 117 H HA -0.060 4.500 4.556 0.007 0.000 0.299 117 H C -0.445 174.776 175.328 -0.179 0.000 1.097 117 H CA 1.507 57.525 56.048 -0.051 0.000 1.311 117 H CB 0.375 30.222 29.762 0.142 0.000 1.377 117 H HN 0.514 nan 8.280 nan 0.000 0.504 118 Y N -2.052 118.318 120.300 0.118 0.000 2.571 118 Y HA 0.237 4.791 4.550 0.007 0.000 0.341 118 Y C -2.043 173.760 175.900 -0.162 0.000 1.076 118 Y CA -2.365 55.679 58.100 -0.094 0.000 1.029 118 Y CB 2.187 40.368 38.460 -0.465 0.000 1.308 118 Y HN -0.023 nan 8.280 nan 0.000 0.461 119 P HA 0.120 nan 4.420 nan 0.000 0.249 119 P C -0.842 176.196 177.300 -0.437 0.000 1.593 119 P CA 0.671 63.463 63.100 -0.515 0.000 0.896 119 P CB -0.115 30.877 31.700 -1.181 0.000 1.581 120 M N 0.259 119.583 119.600 -0.460 0.000 2.151 120 M HA 0.550 5.034 4.480 0.008 0.000 0.290 120 M C -0.202 175.881 176.300 -0.362 0.000 0.965 120 M CA -0.763 54.100 55.300 -0.727 0.000 0.930 120 M CB 2.826 34.681 32.600 -1.242 0.000 1.560 120 M HN -0.155 nan 8.290 nan 0.000 0.438 121 A N 4.567 127.368 122.820 -0.031 0.000 2.316 121 A HA 0.910 5.235 4.320 0.008 0.000 0.284 121 A C -0.706 177.013 177.584 0.225 0.000 1.115 121 A CA -0.442 51.646 52.037 0.086 0.000 0.812 121 A CB 0.731 19.823 19.000 0.153 0.000 1.064 121 A HN 0.905 nan 8.150 nan 0.000 0.489 122 L N 0.695 121.997 121.223 0.131 0.000 2.309 122 L HA 0.466 4.811 4.340 0.008 0.000 0.261 122 L C 0.405 177.344 176.870 0.114 0.000 1.021 122 L CA -1.058 53.891 54.840 0.183 0.000 0.823 122 L CB 1.820 43.956 42.059 0.129 0.000 1.366 122 L HN 0.845 nan 8.230 nan 0.000 0.423 123 K N 2.192 122.655 120.400 0.103 0.000 2.466 123 K HA 0.068 4.392 4.320 0.008 0.000 0.278 123 K C -2.291 174.320 176.600 0.017 0.000 1.048 123 K CA -0.964 55.355 56.287 0.054 0.000 1.088 123 K CB 0.466 32.991 32.500 0.042 0.000 0.884 123 K HN 0.154 nan 8.250 nan 0.000 0.478 124 P HA 0.095 nan 4.420 nan 0.000 0.267 124 P C -0.467 176.822 177.300 -0.018 0.000 1.200 124 P CA 0.066 63.121 63.100 -0.076 0.000 0.772 124 P CB 0.945 32.515 31.700 -0.216 0.000 0.855 125 G N 1.198 110.003 108.800 0.010 0.000 2.350 125 G HA2 0.071 4.036 3.960 0.008 0.000 0.304 125 G HA3 0.071 4.036 3.960 0.008 0.000 0.304 125 G C 0.261 175.192 174.900 0.051 0.000 1.421 125 G CA -0.422 44.694 45.100 0.027 0.000 0.934 125 G HN 0.353 nan 8.290 nan 0.000 0.632 126 E N -0.135 120.093 120.200 0.047 0.000 2.110 126 E HA -0.064 4.290 4.350 0.008 0.000 0.193 126 E C 1.110 177.751 176.600 0.069 0.000 0.988 126 E CA 1.575 58.007 56.400 0.054 0.000 0.804 126 E CB 0.063 29.789 29.700 0.043 0.000 0.745 126 E HN 0.578 nan 8.360 nan 0.000 0.458 127 E N 0.329 120.575 120.200 0.076 0.000 2.366 127 E HA -0.007 4.348 4.350 0.008 0.000 0.266 127 E C 0.263 176.933 176.600 0.116 0.000 1.015 127 E CA 0.155 56.616 56.400 0.101 0.000 0.906 127 E CB 0.342 30.103 29.700 0.103 0.000 0.979 127 E HN 0.122 nan 8.360 nan 0.000 0.443 128 N N 3.539 122.300 118.700 0.102 0.000 2.354 128 N HA -0.063 4.682 4.740 0.008 0.000 0.179 128 N C -0.379 175.055 175.510 -0.126 0.000 1.021 128 N CA 0.752 53.796 53.050 -0.010 0.000 0.887 128 N CB 0.032 38.316 38.487 -0.339 0.000 0.974 128 N HN 0.415 nan 8.380 nan 0.000 0.437 129 F N 1.744 121.849 119.950 0.259 0.000 2.449 129 F HA 0.335 4.866 4.527 0.006 0.000 0.329 129 F C -2.144 173.717 175.800 0.102 0.000 1.245 129 F CA -2.110 56.019 58.000 0.214 0.000 1.193 129 F CB 1.170 40.273 39.000 0.172 0.000 1.425 129 F HN -0.197 nan 8.300 nan 0.000 0.544 130 P HA 0.163 nan 4.420 nan 0.000 0.271 130 P C -0.518 176.812 177.300 0.049 0.000 1.226 130 P CA 0.247 63.406 63.100 0.098 0.000 0.765 130 P CB 1.831 33.572 31.700 0.070 0.000 0.835 131 V N 0.503 120.433 119.914 0.026 0.000 3.102 131 V HA 0.639 4.763 4.120 0.008 0.000 0.312 131 V C -0.273 175.806 176.094 -0.024 0.000 1.135 131 V CA -1.102 61.184 62.300 -0.023 0.000 1.022 131 V CB 2.007 33.819 31.823 -0.018 0.000 1.056 131 V HN 0.507 nan 8.190 nan 0.000 0.436 132 D N 0.610 120.990 120.400 -0.034 0.000 2.539 132 D HA 0.337 4.982 4.640 0.008 0.000 0.276 132 D C 0.678 176.976 176.300 -0.003 0.000 1.206 132 D CA -0.193 53.805 54.000 -0.003 0.000 1.081 132 D CB 0.453 41.267 40.800 0.024 0.000 1.142 132 D HN 0.594 nan 8.370 nan 0.000 0.595 133 E N -1.400 118.790 120.200 -0.017 0.000 2.333 133 E HA -0.136 4.218 4.350 0.008 0.000 0.198 133 E C 1.029 177.499 176.600 -0.217 0.000 1.007 133 E CA 1.277 57.598 56.400 -0.131 0.000 0.845 133 E CB -0.566 29.007 29.700 -0.211 0.000 0.766 133 E HN 0.503 nan 8.360 nan 0.000 0.507 134 H N -0.804 118.229 119.070 -0.062 0.000 2.539 134 H HA 0.323 4.884 4.556 0.008 0.000 0.267 134 H C 1.249 176.532 175.328 -0.076 0.000 0.982 134 H CA 0.467 56.476 56.048 -0.066 0.000 1.146 134 H CB 0.504 30.221 29.762 -0.074 0.000 1.382 134 H HN 0.276 nan 8.280 nan 0.000 0.577 135 G N 0.815 109.620 108.800 0.008 0.000 2.143 135 G HA2 -0.321 3.643 3.960 0.008 0.000 0.248 135 G HA3 -0.321 3.643 3.960 0.008 0.000 0.248 135 G C -0.023 174.840 174.900 -0.062 0.000 0.991 135 G CA 0.002 45.084 45.100 -0.031 0.000 0.689 135 G HN 0.384 nan 8.290 nan 0.000 0.522 136 K N -0.039 120.318 120.400 -0.073 0.000 2.130 136 K HA 0.622 4.946 4.320 0.008 0.000 0.268 136 K C 0.906 177.360 176.600 -0.244 0.000 0.983 136 K CA -0.871 55.314 56.287 -0.170 0.000 0.893 136 K CB 1.533 33.914 32.500 -0.198 0.000 1.066 136 K HN 0.173 nan 8.250 nan 0.000 0.450 137 L N 3.348 124.370 121.223 -0.334 0.000 2.514 137 L HA 0.039 4.384 4.340 0.008 0.000 0.280 137 L C 0.269 176.802 176.870 -0.562 0.000 1.223 137 L CA 0.131 54.763 54.840 -0.347 0.000 0.864 137 L CB 0.124 42.009 42.059 -0.290 0.000 1.118 137 L HN 0.473 nan 8.230 nan 0.000 0.494 138 I N 3.880 124.291 120.570 -0.265 0.000 2.281 138 I HA 0.123 4.297 4.170 0.008 0.000 0.293 138 I C -0.147 175.953 176.117 -0.027 0.000 1.085 138 I CA -0.362 60.816 61.300 -0.204 0.000 1.257 138 I CB -0.063 37.896 38.000 -0.067 0.000 1.430 138 I HN 0.279 nan 8.210 nan 0.000 0.489 139 F N 4.107 124.065 119.950 0.013 0.000 2.444 139 F HA 0.309 4.840 4.527 0.008 0.000 0.331 139 F C 0.581 176.390 175.800 0.015 0.000 1.167 139 F CA -0.502 57.518 58.000 0.032 0.000 1.262 139 F CB 0.204 39.141 39.000 -0.105 0.000 1.196 139 F HN 0.383 nan 8.300 nan 0.000 0.583 140 D N -0.047 120.518 120.400 0.275 0.000 2.581 140 D HA 0.359 5.004 4.640 0.008 0.000 0.232 140 D C -1.346 175.032 176.300 0.131 0.000 1.143 140 D CA -0.810 53.297 54.000 0.178 0.000 0.881 140 D CB 1.837 42.761 40.800 0.206 0.000 1.500 140 D HN 0.530 nan 8.370 nan 0.000 0.458 141 R N 1.686 122.236 120.500 0.084 0.000 2.437 141 R HA 0.667 5.012 4.340 0.008 0.000 0.310 141 R C -1.138 175.175 176.300 0.022 0.000 0.955 141 R CA -0.687 55.435 56.100 0.037 0.000 0.851 141 R CB 1.044 31.342 30.300 -0.004 0.000 1.161 141 R HN 0.295 nan 8.270 nan 0.000 0.446 142 V N -0.028 119.895 119.914 0.015 0.000 3.078 142 V HA 0.436 4.561 4.120 0.008 0.000 0.311 142 V C -0.917 175.166 176.094 -0.018 0.000 1.138 142 V CA -1.124 61.155 62.300 -0.034 0.000 1.007 142 V CB 1.981 33.798 31.823 -0.011 0.000 1.045 142 V HN 0.763 nan 8.190 nan 0.000 0.432 143 D N 1.930 122.312 120.400 -0.030 0.000 2.374 143 D HA 0.292 4.936 4.640 0.008 0.000 0.240 143 D C 1.038 177.360 176.300 0.036 0.000 1.229 143 D CA 0.053 54.052 54.000 -0.002 0.000 0.895 143 D CB 0.932 41.729 40.800 -0.006 0.000 1.046 143 D HN 0.653 nan 8.370 nan 0.000 0.498 144 L N 2.541 123.792 121.223 0.047 0.000 2.265 144 L HA -0.167 4.178 4.340 0.008 0.000 0.215 144 L C 2.280 179.248 176.870 0.163 0.000 1.117 144 L CA 0.463 55.366 54.840 0.106 0.000 0.782 144 L CB -0.104 42.004 42.059 0.081 0.000 0.914 144 L HN 0.512 nan 8.230 nan 0.000 0.441 145 C N -0.604 118.766 119.300 0.118 0.000 2.450 145 C HA -0.019 4.445 4.460 0.008 0.000 0.279 145 C C 3.030 178.127 174.990 0.179 0.000 1.335 145 C CA 0.659 59.769 59.018 0.153 0.000 1.749 145 C CB -0.754 27.038 27.740 0.086 0.000 1.963 145 C HN 0.610 nan 8.230 nan 0.000 0.501 146 A N 0.184 123.074 122.820 0.117 0.000 1.929 146 A HA -0.105 4.219 4.320 0.008 0.000 0.216 146 A C 2.179 179.831 177.584 0.114 0.000 1.176 146 A CA 2.189 54.281 52.037 0.092 0.000 0.628 146 A CB -0.909 18.117 19.000 0.044 0.000 0.816 146 A HN 0.527 nan 8.150 nan 0.000 0.444 147 T N -1.296 113.343 114.554 0.142 0.000 2.746 147 T HA -0.182 4.173 4.350 0.008 0.000 0.267 147 T C 1.630 176.450 174.700 0.200 0.000 1.039 147 T CA 1.121 63.317 62.100 0.159 0.000 1.142 147 T CB -0.333 68.644 68.868 0.182 0.000 0.866 147 T HN 0.693 nan 8.240 nan 0.000 0.444 148 W N 2.102 123.444 121.300 0.069 0.000 2.358 148 W HA -0.124 4.540 4.660 0.007 0.000 0.303 148 W C 1.914 178.478 176.519 0.075 0.000 1.208 148 W CA 1.204 58.590 57.345 0.069 0.000 1.274 148 W CB -0.113 29.385 29.460 0.062 0.000 1.138 148 W HN 0.422 nan 8.180 nan 0.000 0.515 149 E N 0.343 120.608 120.200 0.109 0.000 2.118 149 E HA -0.221 4.134 4.350 0.008 0.000 0.195 149 E C 2.322 178.889 176.600 -0.056 0.000 0.992 149 E CA 1.495 57.901 56.400 0.010 0.000 0.804 149 E CB -0.468 29.269 29.700 0.061 0.000 0.741 149 E HN 0.236 nan 8.360 nan 0.000 0.458 150 A N 0.993 123.802 122.820 -0.019 0.000 1.969 150 A HA -0.159 4.165 4.320 0.008 0.000 0.218 150 A C 2.126 179.674 177.584 -0.061 0.000 1.169 150 A CA 1.104 53.134 52.037 -0.011 0.000 0.635 150 A CB -0.227 18.797 19.000 0.040 0.000 0.810 150 A HN 0.114 nan 8.150 nan 0.000 0.445 151 M N -0.453 119.046 119.600 -0.168 0.000 2.156 151 M HA -0.104 4.381 4.480 0.008 0.000 0.264 151 M C 1.878 177.989 176.300 -0.315 0.000 1.067 151 M CA 1.369 56.513 55.300 -0.260 0.000 1.131 151 M CB -1.384 30.886 32.600 -0.550 0.000 1.368 151 M HN 0.529 nan 8.290 nan 0.000 0.416 152 E N 0.418 120.381 120.200 -0.394 0.000 2.085 152 E HA -0.192 4.162 4.350 0.008 0.000 0.194 152 E C 2.025 178.620 176.600 -0.008 0.000 0.994 152 E CA 1.122 57.438 56.400 -0.140 0.000 0.801 152 E CB -0.113 29.550 29.700 -0.063 0.000 0.743 152 E HN 0.509 nan 8.360 nan 0.000 0.453 153 K N 0.158 120.536 120.400 -0.037 0.000 2.148 153 K HA -0.099 4.226 4.320 0.008 0.000 0.204 153 K C 2.244 178.831 176.600 -0.021 0.000 1.050 153 K CA 1.043 57.326 56.287 -0.006 0.000 0.942 153 K CB -0.142 32.354 32.500 -0.007 0.000 0.724 153 K HN 0.183 nan 8.250 nan 0.000 0.446 154 C N 1.171 120.443 119.300 -0.046 0.000 2.425 154 C HA -0.078 4.387 4.460 0.008 0.000 0.277 154 C C 2.614 177.558 174.990 -0.076 0.000 1.280 154 C CA 0.629 59.612 59.018 -0.057 0.000 1.744 154 C CB -0.457 27.250 27.740 -0.055 0.000 1.989 154 C HN 0.486 nan 8.230 nan 0.000 0.491 155 K N 0.760 121.101 120.400 -0.099 0.000 2.062 155 K HA -0.133 4.192 4.320 0.008 0.000 0.205 155 K C 1.409 177.946 176.600 -0.105 0.000 1.051 155 K CA 1.569 57.766 56.287 -0.151 0.000 0.941 155 K CB -0.217 32.105 32.500 -0.296 0.000 0.719 155 K HN 0.341 nan 8.250 nan 0.000 0.440 156 D N 0.296 120.683 120.400 -0.021 0.000 2.264 156 D HA -0.086 4.559 4.640 0.008 0.000 0.208 156 D C 1.335 177.631 176.300 -0.007 0.000 0.966 156 D CA 0.962 54.977 54.000 0.026 0.000 0.864 156 D CB 0.189 41.042 40.800 0.088 0.000 0.933 156 D HN 0.371 nan 8.370 nan 0.000 0.499 157 A N -0.371 122.435 122.820 -0.023 0.000 2.218 157 A HA 0.405 4.729 4.320 0.008 0.000 0.209 157 A C 1.788 179.351 177.584 -0.036 0.000 1.168 157 A CA 0.974 52.996 52.037 -0.024 0.000 0.804 157 A CB 0.001 18.987 19.000 -0.023 0.000 0.834 157 A HN 0.209 nan 8.150 nan 0.000 0.482 158 G N -0.831 107.936 108.800 -0.056 0.000 2.143 158 G HA2 -0.268 3.697 3.960 0.008 0.000 0.249 158 G HA3 -0.268 3.697 3.960 0.008 0.000 0.249 158 G C 0.775 175.650 174.900 -0.040 0.000 0.981 158 G CA 0.519 45.576 45.100 -0.071 0.000 0.665 158 G HN 0.447 nan 8.290 nan 0.000 0.528 159 L N -0.429 120.772 121.223 -0.037 0.000 2.313 159 L HA 0.244 4.588 4.340 0.008 0.000 0.214 159 L C 1.400 178.266 176.870 -0.007 0.000 1.119 159 L CA 1.534 56.360 54.840 -0.023 0.000 0.809 159 L CB 0.186 42.198 42.059 -0.079 0.000 0.933 159 L HN 0.386 nan 8.230 nan 0.000 0.449 160 T N -1.432 113.100 114.554 -0.037 0.000 2.993 160 T HA 0.242 4.597 4.350 0.008 0.000 0.312 160 T C 0.445 175.106 174.700 -0.065 0.000 1.115 160 T CA -0.675 61.417 62.100 -0.013 0.000 1.027 160 T CB 1.811 70.658 68.868 -0.034 0.000 1.116 160 T HN -0.020 nan 8.240 nan 0.000 0.464 161 K N 1.604 121.964 120.400 -0.067 0.000 2.103 161 K HA 0.178 4.502 4.320 0.008 0.000 0.204 161 K C 0.470 176.999 176.600 -0.119 0.000 1.052 161 K CA 0.620 56.828 56.287 -0.131 0.000 0.945 161 K CB 0.138 32.553 32.500 -0.142 0.000 0.722 161 K HN 0.440 nan 8.250 nan 0.000 0.443 162 S N 0.038 115.700 115.700 -0.063 0.000 2.627 162 S HA 0.593 5.067 4.470 0.008 0.000 0.283 162 S C -0.718 173.886 174.600 0.006 0.000 1.127 162 S CA -0.989 57.189 58.200 -0.037 0.000 0.863 162 S CB 1.993 65.226 63.200 0.056 0.000 1.121 162 S HN 0.258 nan 8.310 nan 0.000 0.479 163 I N -1.542 119.041 120.570 0.022 0.000 2.769 163 I HA 1.009 5.183 4.170 0.008 0.000 0.298 163 I C -0.073 176.191 176.117 0.246 0.000 1.128 163 I CA -0.796 60.538 61.300 0.056 0.000 1.031 163 I CB 1.903 39.782 38.000 -0.202 0.000 1.235 163 I HN 0.780 nan 8.210 nan 0.000 0.423 164 G N 3.093 112.049 108.800 0.260 0.000 2.782 164 G HA2 0.736 4.701 3.960 0.008 0.000 0.304 164 G HA3 0.736 4.701 3.960 0.008 0.000 0.304 164 G C -1.125 173.835 174.900 0.100 0.000 1.315 164 G CA -0.199 45.041 45.100 0.233 0.000 0.791 164 G HN 1.124 nan 8.290 nan 0.000 0.519 165 V N -3.087 116.735 119.914 -0.155 0.000 3.158 165 V HA 0.956 5.080 4.120 0.008 0.000 0.311 165 V C -0.439 175.512 176.094 -0.238 0.000 1.181 165 V CA -0.571 61.481 62.300 -0.414 0.000 1.054 165 V CB 1.430 32.464 31.823 -1.314 0.000 1.085 165 V HN 1.392 nan 8.190 nan 0.000 0.446 166 S N 0.356 115.972 115.700 -0.141 0.000 2.548 166 S HA 0.563 5.037 4.470 0.008 0.000 0.276 166 S C -0.218 174.511 174.600 0.214 0.000 1.129 166 S CA 0.083 58.304 58.200 0.036 0.000 0.931 166 S CB 0.744 63.917 63.200 -0.045 0.000 1.068 166 S HN 1.363 nan 8.310 nan 0.000 0.480 167 N N 0.933 119.782 118.700 0.247 0.000 2.747 167 N HA -0.158 4.586 4.740 0.008 0.000 0.249 167 N C -1.315 174.356 175.510 0.268 0.000 1.107 167 N CA 0.715 53.942 53.050 0.295 0.000 0.707 167 N CB -1.340 37.242 38.487 0.158 0.000 1.054 167 N HN 0.361 nan 8.380 nan 0.000 0.555 168 F N 1.216 121.163 119.950 -0.005 0.000 2.399 168 F HA 0.414 4.945 4.527 0.007 0.000 0.334 168 F C 1.146 176.927 175.800 -0.031 0.000 1.097 168 F CA -1.240 56.723 58.000 -0.061 0.000 1.076 168 F CB 0.842 39.804 39.000 -0.062 0.000 1.162 168 F HN 0.089 nan 8.300 nan 0.000 0.495 169 N N 1.240 119.948 118.700 0.012 0.000 2.491 169 N HA 0.106 4.851 4.740 0.008 0.000 0.279 169 N C 0.808 176.289 175.510 -0.049 0.000 1.236 169 N CA -0.553 52.495 53.050 -0.004 0.000 0.982 169 N CB -0.201 38.226 38.487 -0.101 0.000 1.194 169 N HN 0.585 nan 8.380 nan 0.000 0.582 170 Y N 0.239 120.364 120.300 -0.293 0.000 2.069 170 Y HA -0.213 4.342 4.550 0.007 0.000 0.278 170 Y C 1.989 177.624 175.900 -0.442 0.000 1.175 170 Y CA 1.986 59.742 58.100 -0.573 0.000 1.134 170 Y CB -0.167 37.724 38.460 -0.948 0.000 0.965 170 Y HN 0.518 nan 8.280 nan 0.000 0.498 171 R N -0.095 120.025 120.500 -0.634 0.000 2.096 171 R HA -0.178 4.167 4.340 0.008 0.000 0.235 171 R C 2.343 178.412 176.300 -0.385 0.000 1.127 171 R CA 1.898 57.642 56.100 -0.595 0.000 0.968 171 R CB -0.361 29.743 30.300 -0.327 0.000 0.861 171 R HN 0.547 nan 8.270 nan 0.000 0.440 172 Q N 0.314 119.952 119.800 -0.269 0.000 2.172 172 Q HA -0.059 4.285 4.340 0.008 0.000 0.200 172 Q C 2.156 178.160 176.000 0.007 0.000 0.964 172 Q CA 0.960 56.660 55.803 -0.172 0.000 0.855 172 Q CB 0.022 28.560 28.738 -0.333 0.000 0.918 172 Q HN 0.350 nan 8.270 nan 0.000 0.444 173 L N 0.626 121.860 121.223 0.018 0.000 2.056 173 L HA -0.169 4.176 4.340 0.008 0.000 0.207 173 L C 2.347 179.194 176.870 -0.039 0.000 1.078 173 L CA 0.823 55.698 54.840 0.058 0.000 0.749 173 L CB -0.342 41.848 42.059 0.218 0.000 0.901 173 L HN 0.208 nan 8.230 nan 0.000 0.433 174 E N -0.029 120.071 120.200 -0.167 0.000 2.085 174 E HA -0.300 4.054 4.350 0.008 0.000 0.194 174 E C 2.079 178.599 176.600 -0.134 0.000 0.994 174 E CA 1.543 57.841 56.400 -0.171 0.000 0.801 174 E CB -0.327 29.126 29.700 -0.412 0.000 0.743 174 E HN 0.495 nan 8.360 nan 0.000 0.453 175 M N 0.279 119.790 119.600 -0.148 0.000 2.106 175 M HA -0.204 4.280 4.480 0.008 0.000 0.259 175 M C 1.697 177.943 176.300 -0.090 0.000 1.068 175 M CA 1.570 56.806 55.300 -0.106 0.000 1.100 175 M CB 0.051 32.592 32.600 -0.098 0.000 1.351 175 M HN -0.002 nan 8.290 nan 0.000 0.404 176 I N 0.450 120.944 120.570 -0.127 0.000 2.400 176 I HA -0.161 4.014 4.170 0.008 0.000 0.248 176 I C 2.331 178.332 176.117 -0.193 0.000 1.109 176 I CA 1.047 62.209 61.300 -0.229 0.000 1.425 176 I CB -1.295 36.409 38.000 -0.494 0.000 1.094 176 I HN 0.417 nan 8.210 nan 0.000 0.425 177 L N 0.861 121.998 121.223 -0.143 0.000 2.191 177 L HA -0.171 4.173 4.340 0.008 0.000 0.212 177 L C 1.446 178.291 176.870 -0.043 0.000 1.103 177 L CA 1.081 55.873 54.840 -0.081 0.000 0.769 177 L CB -0.537 41.504 42.059 -0.030 0.000 0.908 177 L HN 0.306 nan 8.230 nan 0.000 0.438 178 N N -0.158 118.516 118.700 -0.043 0.000 2.270 178 N HA 0.004 4.749 4.740 0.008 0.000 0.198 178 N C 0.390 175.888 175.510 -0.020 0.000 1.117 178 N CA 0.154 53.188 53.050 -0.025 0.000 0.845 178 N CB 0.188 38.658 38.487 -0.028 0.000 0.980 178 N HN 0.249 nan 8.380 nan 0.000 0.486 179 K N 2.478 122.865 120.400 -0.022 0.000 2.447 179 K HA 0.091 4.415 4.320 0.008 0.000 0.281 179 K C -2.481 174.126 176.600 0.012 0.000 1.031 179 K CA -1.081 55.206 56.287 0.000 0.000 1.019 179 K CB 0.464 32.975 32.500 0.019 0.000 0.918 179 K HN -0.140 nan 8.250 nan 0.000 0.476 180 P HA 0.078 nan 4.420 nan 0.000 0.271 180 P C 0.078 177.388 177.300 0.018 0.000 1.226 180 P CA 0.466 63.572 63.100 0.010 0.000 0.765 180 P CB 1.020 32.724 31.700 0.007 0.000 0.835 181 G N 2.247 111.054 108.800 0.012 0.000 2.175 181 G HA2 -0.247 3.717 3.960 0.008 0.000 0.244 181 G HA3 -0.247 3.717 3.960 0.008 0.000 0.244 181 G C -0.039 174.872 174.900 0.018 0.000 0.982 181 G CA -0.341 44.765 45.100 0.010 0.000 0.641 181 G HN 0.600 nan 8.290 nan 0.000 0.527 182 L N 0.907 122.152 121.223 0.037 0.000 2.578 182 L HA 0.462 4.806 4.340 0.008 0.000 0.279 182 L C 1.447 178.323 176.870 0.010 0.000 1.227 182 L CA 1.793 56.678 54.840 0.076 0.000 0.900 182 L CB 0.667 42.766 42.059 0.068 0.000 1.144 182 L HN 0.292 nan 8.230 nan 0.000 0.496 183 K N 3.687 124.072 120.400 -0.024 0.000 2.240 183 K HA 0.134 4.459 4.320 0.008 0.000 0.202 183 K C -0.575 175.804 176.600 -0.369 0.000 1.053 183 K CA 0.195 56.300 56.287 -0.303 0.000 0.973 183 K CB 0.242 32.421 32.500 -0.535 0.000 0.924 183 K HN 0.632 nan 8.250 nan 0.000 0.477 184 Y N 1.674 122.100 120.300 0.210 0.000 2.338 184 Y HA 0.332 4.886 4.550 0.008 0.000 0.333 184 Y C -0.660 175.483 175.900 0.406 0.000 0.968 184 Y CA -1.267 56.971 58.100 0.231 0.000 1.123 184 Y CB 1.807 40.359 38.460 0.153 0.000 1.165 184 Y HN -0.227 nan 8.280 nan 0.000 0.452 185 K N 4.044 124.669 120.400 0.375 0.000 2.258 185 K HA 0.240 4.564 4.320 0.008 0.000 0.264 185 K C -2.605 174.167 176.600 0.286 0.000 1.007 185 K CA -1.639 54.773 56.287 0.208 0.000 0.941 185 K CB 0.192 32.740 32.500 0.079 0.000 0.966 185 K HN 0.269 nan 8.250 nan 0.000 0.480 186 P HA -0.084 nan 4.420 nan 0.000 0.271 186 P C 0.612 177.969 177.300 0.094 0.000 1.216 186 P CA -0.176 62.984 63.100 0.099 0.000 0.771 186 P CB 0.683 32.207 31.700 -0.293 0.000 0.864 187 V N 1.280 121.278 119.914 0.139 0.000 2.871 187 V HA 0.004 4.128 4.120 0.008 0.000 0.256 187 V C 0.714 176.829 176.094 0.035 0.000 1.082 187 V CA 1.025 63.370 62.300 0.075 0.000 1.105 187 V CB -1.181 30.694 31.823 0.086 0.000 0.713 187 V HN 0.717 nan 8.190 nan 0.000 0.473 188 C N -1.000 118.319 119.300 0.031 0.000 3.321 188 C HA 0.772 5.237 4.460 0.008 0.000 0.329 188 C C -1.042 173.935 174.990 -0.022 0.000 1.394 188 C CA -0.617 58.406 59.018 0.009 0.000 1.291 188 C CB 1.073 28.833 27.740 0.032 0.000 1.606 188 C HN 0.411 nan 8.230 nan 0.000 0.463 189 N N 1.137 119.834 118.700 -0.005 0.000 2.549 189 N HA 0.297 5.041 4.740 0.008 0.000 0.281 189 N C -1.272 174.262 175.510 0.040 0.000 1.084 189 N CA 0.077 53.125 53.050 -0.004 0.000 0.862 189 N CB 1.601 40.110 38.487 0.036 0.000 1.333 189 N HN 0.929 nan 8.380 nan 0.000 0.523 190 Q N 3.263 123.097 119.800 0.056 0.000 2.337 190 Q HA 0.488 4.833 4.340 0.008 0.000 0.255 190 Q C -0.596 175.514 176.000 0.182 0.000 0.997 190 Q CA -0.458 55.414 55.803 0.116 0.000 0.925 190 Q CB 0.516 29.332 28.738 0.129 0.000 1.212 190 Q HN 0.479 nan 8.270 nan 0.000 0.436 191 V N 0.287 120.238 119.914 0.061 0.000 3.167 191 V HA 0.539 4.664 4.120 0.008 0.000 0.310 191 V C -0.660 175.020 176.094 -0.689 0.000 1.207 191 V CA -1.240 61.002 62.300 -0.095 0.000 1.059 191 V CB 1.737 33.558 31.823 -0.003 0.000 1.079 191 V HN 0.817 nan 8.190 nan 0.000 0.446 192 E N -0.097 119.546 120.200 -0.929 0.000 2.344 192 E HA 0.466 4.821 4.350 0.008 0.000 0.270 192 E C -1.228 175.142 176.600 -0.383 0.000 1.021 192 E CA -0.178 55.682 56.400 -0.900 0.000 0.887 192 E CB 1.090 30.529 29.700 -0.435 0.000 0.997 192 E HN 0.937 nan 8.360 nan 0.000 0.429 193 C N 6.672 125.832 119.300 -0.233 0.000 2.871 193 C HA 0.509 4.973 4.460 0.008 0.000 0.378 193 C C -1.454 173.505 174.990 -0.052 0.000 1.052 193 C CA -0.336 58.558 59.018 -0.208 0.000 1.250 193 C CB 0.609 28.264 27.740 -0.142 0.000 1.689 193 C HN 0.979 nan 8.230 nan 0.000 0.506 194 H N 2.237 121.339 119.070 0.053 0.000 2.902 194 H HA 0.367 4.928 4.556 0.008 0.000 0.297 194 H C -2.873 172.516 175.328 0.101 0.000 1.406 194 H CA -1.096 55.000 56.048 0.080 0.000 1.134 194 H CB 0.420 30.215 29.762 0.055 0.000 1.833 194 H HN 0.109 nan 8.280 nan 0.000 0.527 195 P HA -0.055 nan 4.420 nan 0.000 0.221 195 P C 0.891 178.320 177.300 0.216 0.000 1.145 195 P CA 1.487 64.606 63.100 0.031 0.000 0.795 195 P CB -0.117 31.460 31.700 -0.205 0.000 0.775 196 Y N -2.116 118.353 120.300 0.281 0.000 2.544 196 Y HA 0.168 4.723 4.550 0.007 0.000 0.286 196 Y C 0.958 176.856 175.900 -0.003 0.000 1.141 196 Y CA -0.478 57.731 58.100 0.182 0.000 1.299 196 Y CB 0.490 39.103 38.460 0.255 0.000 1.030 196 Y HN -0.146 nan 8.280 nan 0.000 0.543 197 L N 1.194 122.339 121.223 -0.131 0.000 2.448 197 L HA 0.192 4.537 4.340 0.008 0.000 0.257 197 L C 0.567 177.267 176.870 -0.284 0.000 1.504 197 L CA -0.147 54.518 54.840 -0.292 0.000 0.852 197 L CB 0.013 41.780 42.059 -0.487 0.000 1.051 197 L HN 0.119 nan 8.230 nan 0.000 0.518 198 N N 0.131 118.776 118.700 -0.092 0.000 2.550 198 N HA -0.109 4.636 4.740 0.008 0.000 0.186 198 N C -0.353 175.121 175.510 -0.059 0.000 1.110 198 N CA 0.004 53.042 53.050 -0.021 0.000 0.912 198 N CB 0.054 38.601 38.487 0.099 0.000 0.968 198 N HN 0.597 nan 8.380 nan 0.000 0.448 199 Q N -0.836 118.913 119.800 -0.085 0.000 2.457 199 Q HA -0.239 4.105 4.340 0.008 0.000 0.283 199 Q C 0.715 176.671 176.000 -0.073 0.000 1.234 199 Q CA 0.743 56.504 55.803 -0.071 0.000 0.877 199 Q CB -1.551 27.147 28.738 -0.066 0.000 1.250 199 Q HN 0.583 nan 8.270 nan 0.000 0.481 200 M N 0.448 119.999 119.600 -0.081 0.000 2.073 200 M HA -0.203 4.282 4.480 0.008 0.000 0.258 200 M C 1.841 178.053 176.300 -0.146 0.000 1.070 200 M CA 2.294 57.538 55.300 -0.093 0.000 1.103 200 M CB -0.037 32.514 32.600 -0.082 0.000 1.321 200 M HN 0.273 nan 8.290 nan 0.000 0.405 201 K N -0.771 119.477 120.400 -0.254 0.000 2.002 201 K HA -0.177 4.147 4.320 0.008 0.000 0.209 201 K C 1.904 178.310 176.600 -0.324 0.000 1.048 201 K CA 1.638 57.622 56.287 -0.505 0.000 0.930 201 K CB -0.742 31.110 32.500 -1.080 0.000 0.714 201 K HN 0.281 nan 8.250 nan 0.000 0.438 202 L N 1.459 122.623 121.223 -0.098 0.000 2.083 202 L HA -0.131 4.214 4.340 0.008 0.000 0.209 202 L C 2.064 179.035 176.870 0.169 0.000 1.083 202 L CA 1.267 56.229 54.840 0.203 0.000 0.752 202 L CB -0.487 41.701 42.059 0.214 0.000 0.899 202 L HN 0.117 nan 8.230 nan 0.000 0.433 203 L N -0.342 120.907 121.223 0.045 0.000 2.017 203 L HA -0.202 4.143 4.340 0.008 0.000 0.208 203 L C 2.153 179.033 176.870 0.017 0.000 1.073 203 L CA 2.279 57.128 54.840 0.015 0.000 0.745 203 L CB -0.949 41.085 42.059 -0.041 0.000 0.894 203 L HN 0.482 nan 8.230 nan 0.000 0.432 204 D N -1.412 118.989 120.400 0.002 0.000 2.117 204 D HA -0.302 4.343 4.640 0.008 0.000 0.197 204 D C 2.052 178.386 176.300 0.056 0.000 0.987 204 D CA 1.460 55.459 54.000 -0.001 0.000 0.829 204 D CB -0.307 40.473 40.800 -0.034 0.000 0.961 204 D HN 0.389 nan 8.370 nan 0.000 0.460 205 F N 0.602 120.555 119.950 0.006 0.000 2.102 205 F HA -0.171 4.360 4.527 0.007 0.000 0.298 205 F C 2.254 178.099 175.800 0.075 0.000 1.105 205 F CA 1.291 59.342 58.000 0.085 0.000 1.239 205 F CB -0.675 38.459 39.000 0.223 0.000 0.991 205 F HN 0.120 nan 8.300 nan 0.000 0.474 206 C N 1.178 120.481 119.300 0.005 0.000 2.413 206 C HA -0.195 4.269 4.460 0.008 0.000 0.276 206 C C 2.723 177.610 174.990 -0.172 0.000 1.236 206 C CA 1.439 60.388 59.018 -0.115 0.000 1.735 206 C CB -1.188 26.569 27.740 0.028 0.000 2.031 206 C HN 0.462 nan 8.230 nan 0.000 0.474 207 K N 1.445 121.781 120.400 -0.107 0.000 2.063 207 K HA -0.173 4.152 4.320 0.008 0.000 0.208 207 K C 2.181 178.702 176.600 -0.131 0.000 1.048 207 K CA 1.975 58.202 56.287 -0.101 0.000 0.928 207 K CB -0.403 32.054 32.500 -0.071 0.000 0.713 207 K HN 0.665 nan 8.250 nan 0.000 0.442 208 S N 0.811 116.412 115.700 -0.164 0.000 2.469 208 S HA -0.072 4.403 4.470 0.008 0.000 0.238 208 S C 1.388 175.862 174.600 -0.211 0.000 0.998 208 S CA 0.966 59.069 58.200 -0.162 0.000 0.957 208 S CB 0.041 63.156 63.200 -0.140 0.000 0.764 208 S HN 0.104 nan 8.310 nan 0.000 0.514 209 K N 0.774 120.991 120.400 -0.304 0.000 2.373 209 K HA 0.188 4.513 4.320 0.008 0.000 0.202 209 K C -0.359 176.143 176.600 -0.164 0.000 1.025 209 K CA 0.261 56.386 56.287 -0.271 0.000 1.115 209 K CB 0.039 32.278 32.500 -0.435 0.000 0.858 209 K HN 0.296 nan 8.250 nan 0.000 0.525 210 D N 0.810 121.130 120.400 -0.134 0.000 2.981 210 D HA -0.188 4.457 4.640 0.008 0.000 0.223 210 D C -0.285 175.968 176.300 -0.079 0.000 1.151 210 D CA 0.714 54.660 54.000 -0.090 0.000 0.827 210 D CB -1.476 39.285 40.800 -0.066 0.000 1.101 210 D HN 0.309 nan 8.370 nan 0.000 0.426 211 I N 0.867 121.380 120.570 -0.096 0.000 2.336 211 I HA 0.194 4.369 4.170 0.008 0.000 0.292 211 I C 0.795 176.883 176.117 -0.049 0.000 0.991 211 I CA -0.868 60.393 61.300 -0.065 0.000 1.227 211 I CB 1.830 39.787 38.000 -0.071 0.000 1.366 211 I HN -0.315 nan 8.210 nan 0.000 0.466 212 V N 7.220 127.115 119.914 -0.033 0.000 2.530 212 V HA 0.151 4.275 4.120 0.008 0.000 0.282 212 V C 0.158 176.245 176.094 -0.012 0.000 1.048 212 V CA -0.440 61.843 62.300 -0.029 0.000 0.997 212 V CB 1.538 33.342 31.823 -0.030 0.000 0.987 212 V HN 0.492 nan 8.190 nan 0.000 0.477 213 L N 6.239 127.453 121.223 -0.015 0.000 2.260 213 L HA 0.474 4.819 4.340 0.008 0.000 0.289 213 L C -0.506 176.361 176.870 -0.005 0.000 1.057 213 L CA -0.134 54.704 54.840 -0.004 0.000 0.811 213 L CB 1.146 43.198 42.059 -0.012 0.000 1.184 213 L HN 0.454 nan 8.230 nan 0.000 0.429 214 V N 5.384 125.308 119.914 0.018 0.000 2.370 214 V HA 0.603 4.727 4.120 0.008 0.000 0.279 214 V C 0.382 176.496 176.094 0.033 0.000 1.029 214 V CA -0.457 61.865 62.300 0.037 0.000 0.870 214 V CB 1.262 33.132 31.823 0.079 0.000 0.984 214 V HN 0.872 nan 8.190 nan 0.000 0.451 215 A N 5.460 128.286 122.820 0.010 0.000 2.317 215 A HA 0.877 5.201 4.320 0.008 0.000 0.327 215 A C -0.842 176.776 177.584 0.057 0.000 1.178 215 A CA -0.476 51.547 52.037 -0.024 0.000 0.817 215 A CB 0.768 19.736 19.000 -0.054 0.000 1.189 215 A HN 0.950 nan 8.150 nan 0.000 0.489 216 Y N -0.830 119.497 120.300 0.046 0.000 2.650 216 Y HA 0.690 5.245 4.550 0.009 0.000 0.331 216 Y C 0.969 176.926 175.900 0.096 0.000 1.082 216 Y CA -1.208 56.918 58.100 0.043 0.000 1.171 216 Y CB 0.678 39.168 38.460 0.050 0.000 1.326 216 Y HN 1.582 nan 8.280 nan 0.000 0.513 217 G N -0.105 108.906 108.800 0.352 0.000 2.168 217 G HA2 -0.306 3.659 3.960 0.008 0.000 0.257 217 G HA3 -0.306 3.659 3.960 0.008 0.000 0.257 217 G C 0.583 175.571 174.900 0.147 0.000 0.997 217 G CA 0.505 45.750 45.100 0.242 0.000 0.708 217 G HN 0.819 nan 8.290 nan 0.000 0.520 218 V N -0.124 119.850 119.914 0.100 0.000 2.469 218 V HA -0.095 4.030 4.120 0.008 0.000 0.251 218 V C 2.366 178.472 176.094 0.020 0.000 1.064 218 V CA 2.193 64.540 62.300 0.078 0.000 1.066 218 V CB -0.203 31.641 31.823 0.035 0.000 0.667 218 V HN 0.537 nan 8.190 nan 0.000 0.461 219 L N -0.342 120.854 121.223 -0.045 0.000 2.818 219 L HA 0.473 4.818 4.340 0.008 0.000 0.243 219 L C 1.433 178.175 176.870 -0.214 0.000 1.185 219 L CA 0.655 55.431 54.840 -0.107 0.000 0.988 219 L CB 0.240 42.245 42.059 -0.090 0.000 1.292 219 L HN 0.450 nan 8.230 nan 0.000 0.519 220 G N 0.425 109.047 108.800 -0.296 0.000 2.176 220 G HA2 -0.280 3.684 3.960 0.008 0.000 0.232 220 G HA3 -0.280 3.684 3.960 0.008 0.000 0.232 220 G C 0.337 174.815 174.900 -0.703 0.000 0.986 220 G CA 0.440 45.156 45.100 -0.640 0.000 0.643 220 G HN 0.628 nan 8.290 nan 0.000 0.522 221 T N -3.451 110.914 114.554 -0.315 0.000 0.541 221 T HA -0.212 4.142 4.350 0.008 0.000 0.774 221 T C 0.497 174.986 174.700 -0.350 0.000 0.992 221 T CA 1.362 63.343 62.100 -0.198 0.000 4.077 221 T CB -0.926 67.913 68.868 -0.048 0.000 2.303 221 T HN 1.068 nan 8.240 nan 0.000 0.398 222 Q N 0.876 120.364 119.800 -0.520 0.000 2.431 222 Q HA 0.165 4.510 4.340 0.008 0.000 0.210 222 Q C 0.956 176.545 176.000 -0.686 0.000 0.958 222 Q CA 0.384 55.785 55.803 -0.670 0.000 0.957 222 Q CB -0.136 28.095 28.738 -0.845 0.000 1.007 222 Q HN 0.663 nan 8.270 nan 0.000 0.511 223 R N 0.202 120.401 120.500 -0.501 0.000 3.251 223 R HA -0.196 4.149 4.340 0.008 0.000 0.249 223 R C -1.146 175.076 176.300 -0.129 0.000 0.949 223 R CA 0.171 56.143 56.100 -0.214 0.000 0.645 223 R CB -2.468 27.738 30.300 -0.157 0.000 1.065 223 R HN 0.291 nan 8.270 nan 0.000 0.452 224 Y N 0.124 120.461 120.300 0.063 0.000 2.810 224 Y HA 0.064 4.618 4.550 0.006 0.000 0.332 224 Y C 1.891 177.908 175.900 0.195 0.000 1.243 224 Y CA 0.723 58.881 58.100 0.098 0.000 1.537 224 Y CB 0.324 38.816 38.460 0.053 0.000 1.265 224 Y HN 0.285 nan 8.280 nan 0.000 0.572 225 G N 1.229 110.200 108.800 0.285 0.000 2.380 225 G HA2 0.375 4.339 3.960 0.008 0.000 0.242 225 G HA3 0.375 4.339 3.960 0.008 0.000 0.242 225 G C 0.949 176.017 174.900 0.279 0.000 1.298 225 G CA -0.023 45.208 45.100 0.218 0.000 0.878 225 G HN 1.387 nan 8.290 nan 0.000 0.542 226 G N 0.963 109.860 108.800 0.163 0.000 2.176 226 G HA2 -0.276 3.689 3.960 0.008 0.000 0.253 226 G HA3 -0.276 3.689 3.960 0.008 0.000 0.253 226 G C 0.715 175.526 174.900 -0.148 0.000 0.979 226 G CA 0.898 45.996 45.100 -0.003 0.000 0.641 226 G HN 0.740 nan 8.290 nan 0.000 0.530 227 W N -1.060 120.335 121.300 0.157 0.000 2.977 227 W HA 0.563 5.226 4.660 0.005 0.000 0.236 227 W C 0.512 177.184 176.519 0.256 0.000 1.053 227 W CA 0.238 57.717 57.345 0.223 0.000 1.375 227 W CB 0.746 30.357 29.460 0.251 0.000 0.814 227 W HN 0.231 nan 8.180 nan 0.000 0.713 228 V N 1.774 121.952 119.914 0.441 0.000 2.555 228 V HA 0.198 4.322 4.120 0.008 0.000 0.302 228 V C -0.426 175.814 176.094 0.244 0.000 1.038 228 V CA -0.886 61.627 62.300 0.354 0.000 0.887 228 V CB 1.716 33.735 31.823 0.326 0.000 0.991 228 V HN -0.179 nan 8.190 nan 0.000 0.434 229 D N 3.698 124.234 120.400 0.227 0.000 2.368 229 D HA 0.003 4.648 4.640 0.008 0.000 0.268 229 D C 1.152 177.542 176.300 0.149 0.000 1.298 229 D CA 0.209 54.305 54.000 0.160 0.000 0.938 229 D CB 1.187 42.072 40.800 0.141 0.000 1.101 229 D HN 0.449 nan 8.370 nan 0.000 0.509 230 Q N 2.905 122.772 119.800 0.111 0.000 2.439 230 Q HA -0.091 4.254 4.340 0.008 0.000 0.211 230 Q C 0.566 176.612 176.000 0.077 0.000 0.978 230 Q CA 0.754 56.609 55.803 0.086 0.000 0.897 230 Q CB 0.092 28.867 28.738 0.062 0.000 0.956 230 Q HN 0.543 nan 8.270 nan 0.000 0.483 231 N N 0.508 119.256 118.700 0.080 0.000 2.280 231 N HA -0.005 4.740 4.740 0.008 0.000 0.192 231 N C 0.129 175.688 175.510 0.083 0.000 1.109 231 N CA 0.087 53.177 53.050 0.067 0.000 0.855 231 N CB 0.478 38.994 38.487 0.050 0.000 0.974 231 N HN 0.137 nan 8.380 nan 0.000 0.482 232 S N 1.737 117.511 115.700 0.123 0.000 2.593 232 S HA 0.306 4.781 4.470 0.008 0.000 0.269 232 S C -2.311 172.402 174.600 0.189 0.000 1.334 232 S CA -1.014 57.277 58.200 0.152 0.000 1.015 232 S CB 0.761 64.099 63.200 0.230 0.000 0.912 232 S HN 0.041 nan 8.310 nan 0.000 0.541 233 P HA 0.150 nan 4.420 nan 0.000 0.268 233 P C -0.737 176.746 177.300 0.305 0.000 1.205 233 P CA -0.432 62.796 63.100 0.213 0.000 0.771 233 P CB 0.427 32.239 31.700 0.188 0.000 0.858 234 V N 5.049 125.067 119.914 0.173 0.000 2.427 234 V HA -0.053 4.072 4.120 0.008 0.000 0.268 234 V C 2.021 178.160 176.094 0.073 0.000 1.046 234 V CA -0.103 62.240 62.300 0.070 0.000 0.970 234 V CB 0.386 32.212 31.823 0.005 0.000 1.001 234 V HN 0.545 nan 8.190 nan 0.000 0.476 235 L N 5.867 127.084 121.223 -0.008 0.000 1.997 235 L HA -0.179 4.165 4.340 0.008 0.000 0.216 235 L C 1.900 178.672 176.870 -0.163 0.000 1.074 235 L CA 2.094 56.838 54.840 -0.161 0.000 0.763 235 L CB -0.342 41.537 42.059 -0.300 0.000 0.890 235 L HN 0.635 nan 8.230 nan 0.000 0.434 236 L N -0.448 120.698 121.223 -0.128 0.000 2.642 236 L HA -0.135 4.210 4.340 0.008 0.000 0.236 236 L C 1.169 178.009 176.870 -0.050 0.000 1.169 236 L CA 0.415 55.200 54.840 -0.093 0.000 0.851 236 L CB -0.727 41.282 42.059 -0.084 0.000 0.968 236 L HN 0.322 nan 8.230 nan 0.000 0.453 237 D N -0.577 119.810 120.400 -0.022 0.000 2.339 237 D HA -0.032 4.612 4.640 0.008 0.000 0.217 237 D C 0.780 177.100 176.300 0.033 0.000 1.050 237 D CA 0.217 54.224 54.000 0.011 0.000 0.856 237 D CB 0.082 40.901 40.800 0.031 0.000 0.922 237 D HN 0.149 nan 8.370 nan 0.000 0.518 238 E N 1.610 121.827 120.200 0.028 0.000 2.498 238 E HA -0.014 4.341 4.350 0.008 0.000 0.252 238 E C -1.764 174.856 176.600 0.034 0.000 1.025 238 E CA -1.092 55.347 56.400 0.066 0.000 0.938 238 E CB 1.147 30.851 29.700 0.008 0.000 0.947 238 E HN -0.062 nan 8.360 nan 0.000 0.478 239 P HA -0.237 nan 4.420 nan 0.000 0.216 239 P C 1.118 178.430 177.300 0.020 0.000 1.157 239 P CA 1.120 64.237 63.100 0.029 0.000 0.880 239 P CB 0.145 31.865 31.700 0.034 0.000 0.791 240 V N -0.810 119.118 119.914 0.023 0.000 2.392 240 V HA -0.239 3.886 4.120 0.008 0.000 0.249 240 V C 2.391 178.484 176.094 -0.003 0.000 1.059 240 V CA 1.648 63.955 62.300 0.011 0.000 1.051 240 V CB -1.180 30.647 31.823 0.007 0.000 0.658 240 V HN 0.116 nan 8.190 nan 0.000 0.455 241 L N 0.077 121.287 121.223 -0.022 0.000 2.093 241 L HA -0.032 4.313 4.340 0.008 0.000 0.208 241 L C 2.604 179.467 176.870 -0.011 0.000 1.085 241 L CA 1.519 56.340 54.840 -0.033 0.000 0.755 241 L CB -1.022 40.999 42.059 -0.063 0.000 0.904 241 L HN 0.466 nan 8.230 nan 0.000 0.435 242 G N -0.832 107.965 108.800 -0.005 0.000 2.404 242 G HA2 -0.206 3.759 3.960 0.008 0.000 0.215 242 G HA3 -0.206 3.759 3.960 0.008 0.000 0.215 242 G C 1.724 176.629 174.900 0.009 0.000 1.174 242 G CA 0.822 45.921 45.100 -0.001 0.000 0.780 242 G HN 0.329 nan 8.290 nan 0.000 0.537 243 S N 0.165 115.875 115.700 0.016 0.000 2.368 243 S HA -0.082 4.393 4.470 0.008 0.000 0.225 243 S C 2.270 176.897 174.600 0.046 0.000 1.030 243 S CA 1.370 59.584 58.200 0.023 0.000 0.999 243 S CB -0.269 62.944 63.200 0.022 0.000 0.844 243 S HN 0.352 nan 8.310 nan 0.000 0.459 244 M N 1.168 120.810 119.600 0.070 0.000 2.175 244 M HA -0.086 4.398 4.480 0.008 0.000 0.264 244 M C 2.214 178.619 176.300 0.175 0.000 1.063 244 M CA 1.284 56.678 55.300 0.158 0.000 1.119 244 M CB -0.338 32.338 32.600 0.127 0.000 1.377 244 M HN 0.397 nan 8.290 nan 0.000 0.415 245 A N 0.458 123.318 122.820 0.067 0.000 1.908 245 A HA -0.214 4.111 4.320 0.008 0.000 0.218 245 A C 2.035 179.631 177.584 0.019 0.000 1.181 245 A CA 1.902 53.951 52.037 0.020 0.000 0.627 245 A CB -0.542 18.451 19.000 -0.013 0.000 0.818 245 A HN 0.512 nan 8.150 nan 0.000 0.445 246 K N -0.472 119.938 120.400 0.016 0.000 2.057 246 K HA -0.122 4.203 4.320 0.008 0.000 0.206 246 K C 2.206 178.795 176.600 -0.019 0.000 1.050 246 K CA 1.427 57.711 56.287 -0.006 0.000 0.935 246 K CB -0.149 32.346 32.500 -0.008 0.000 0.715 246 K HN 0.517 nan 8.250 nan 0.000 0.439 247 K N 0.434 120.829 120.400 -0.008 0.000 2.063 247 K HA -0.169 4.156 4.320 0.008 0.000 0.208 247 K C 1.262 177.732 176.600 -0.217 0.000 1.048 247 K CA 1.527 57.748 56.287 -0.110 0.000 0.928 247 K CB -0.024 32.403 32.500 -0.122 0.000 0.713 247 K HN 0.138 nan 8.250 nan 0.000 0.442 248 Y N 0.411 120.661 120.300 -0.082 0.000 2.466 248 Y HA 0.189 4.744 4.550 0.008 0.000 0.272 248 Y C 0.057 175.838 175.900 -0.198 0.000 1.169 248 Y CA 0.176 58.194 58.100 -0.137 0.000 1.285 248 Y CB -0.045 38.292 38.460 -0.205 0.000 1.078 248 Y HN 0.204 nan 8.280 nan 0.000 0.523 249 N N 0.358 119.033 118.700 -0.041 0.000 2.754 249 N HA -0.197 4.547 4.740 0.008 0.000 0.248 249 N C 0.056 175.491 175.510 -0.124 0.000 1.093 249 N CA -0.079 52.929 53.050 -0.071 0.000 0.699 249 N CB -0.137 38.313 38.487 -0.061 0.000 1.016 249 N HN 0.161 nan 8.380 nan 0.000 0.552 250 R N -0.483 119.919 120.500 -0.164 0.000 3.412 250 R HA 0.568 4.913 4.340 0.008 0.000 0.216 250 R C 0.630 176.855 176.300 -0.126 0.000 1.677 250 R CA 0.248 56.205 56.100 -0.239 0.000 0.931 250 R CB -0.347 29.622 30.300 -0.551 0.000 2.019 250 R HN 0.211 nan 8.270 nan 0.000 0.537 251 T N -2.368 112.120 114.554 -0.109 0.000 2.901 251 T HA 0.388 4.743 4.350 0.008 0.000 0.293 251 T C -2.340 172.338 174.700 -0.036 0.000 1.084 251 T CA -1.800 60.268 62.100 -0.053 0.000 1.008 251 T CB 2.536 71.385 68.868 -0.032 0.000 1.170 251 T HN 0.005 nan 8.240 nan 0.000 0.509 252 P HA -0.064 nan 4.420 nan 0.000 0.216 252 P C 1.678 178.963 177.300 -0.024 0.000 1.153 252 P CA 1.813 64.896 63.100 -0.029 0.000 0.858 252 P CB -0.228 31.452 31.700 -0.035 0.000 0.789 253 A N -0.822 121.986 122.820 -0.020 0.000 1.902 253 A HA -0.168 4.156 4.320 0.008 0.000 0.217 253 A C 2.215 179.811 177.584 0.020 0.000 1.181 253 A CA 1.422 53.453 52.037 -0.011 0.000 0.623 253 A CB -1.641 17.354 19.000 -0.008 0.000 0.818 253 A HN 0.114 nan 8.150 nan 0.000 0.443 254 L N -0.248 121.000 121.223 0.042 0.000 2.083 254 L HA -0.171 4.174 4.340 0.008 0.000 0.209 254 L C 2.352 179.354 176.870 0.219 0.000 1.083 254 L CA 0.671 55.589 54.840 0.131 0.000 0.752 254 L CB -0.416 41.719 42.059 0.126 0.000 0.899 254 L HN 0.336 nan 8.230 nan 0.000 0.433 255 I N 0.096 120.741 120.570 0.125 0.000 2.252 255 I HA -0.230 3.945 4.170 0.008 0.000 0.245 255 I C 2.831 178.987 176.117 0.065 0.000 1.102 255 I CA 1.584 62.947 61.300 0.106 0.000 1.385 255 I CB -1.512 36.495 38.000 0.011 0.000 1.064 255 I HN 0.170 nan 8.210 nan 0.000 0.414 256 A N 0.975 123.813 122.820 0.029 0.000 1.933 256 A HA -0.141 4.183 4.320 0.008 0.000 0.218 256 A C 2.417 180.043 177.584 0.070 0.000 1.175 256 A CA 1.268 53.327 52.037 0.037 0.000 0.628 256 A CB -0.762 18.232 19.000 -0.010 0.000 0.814 256 A HN 0.389 nan 8.150 nan 0.000 0.444 257 L N -1.429 119.807 121.223 0.021 0.000 2.027 257 L HA -0.130 4.214 4.340 0.008 0.000 0.206 257 L C 2.736 179.549 176.870 -0.096 0.000 1.074 257 L CA 1.635 56.453 54.840 -0.036 0.000 0.745 257 L CB -0.412 41.609 42.059 -0.064 0.000 0.898 257 L HN 0.331 nan 8.230 nan 0.000 0.433 258 R N -0.417 120.012 120.500 -0.119 0.000 2.096 258 R HA -0.243 4.101 4.340 0.008 0.000 0.235 258 R C 2.295 178.510 176.300 -0.142 0.000 1.127 258 R CA 1.456 57.399 56.100 -0.262 0.000 0.968 258 R CB -0.835 29.166 30.300 -0.499 0.000 0.861 258 R HN 0.339 nan 8.270 nan 0.000 0.440 259 Y N 0.930 121.141 120.300 -0.149 0.000 2.114 259 Y HA -0.283 4.271 4.550 0.007 0.000 0.282 259 Y C 1.802 177.642 175.900 -0.100 0.000 1.165 259 Y CA 2.061 60.095 58.100 -0.109 0.000 1.148 259 Y CB -0.187 38.230 38.460 -0.072 0.000 0.972 259 Y HN 0.147 nan 8.280 nan 0.000 0.504 260 Q N 0.123 119.797 119.800 -0.210 0.000 2.083 260 Q HA -0.115 4.229 4.340 0.008 0.000 0.198 260 Q C 2.534 178.390 176.000 -0.241 0.000 0.969 260 Q CA 1.560 57.189 55.803 -0.290 0.000 0.838 260 Q CB -0.570 28.092 28.738 -0.126 0.000 0.900 260 Q HN 0.555 nan 8.270 nan 0.000 0.436 261 L N 0.696 121.799 121.223 -0.199 0.000 2.083 261 L HA -0.212 4.132 4.340 0.008 0.000 0.209 261 L C 2.344 179.117 176.870 -0.163 0.000 1.083 261 L CA 1.212 55.948 54.840 -0.174 0.000 0.752 261 L CB -0.356 41.573 42.059 -0.216 0.000 0.899 261 L HN 0.278 nan 8.230 nan 0.000 0.433 262 Q N -0.315 119.369 119.800 -0.192 0.000 2.436 262 Q HA -0.097 4.248 4.340 0.008 0.000 0.209 262 Q C 1.662 177.561 176.000 -0.167 0.000 0.965 262 Q CA 0.612 56.320 55.803 -0.159 0.000 0.910 262 Q CB 0.161 28.812 28.738 -0.143 0.000 0.980 262 Q HN 0.485 nan 8.270 nan 0.000 0.491 263 R N -0.915 119.448 120.500 -0.230 0.000 2.334 263 R HA 0.132 4.477 4.340 0.008 0.000 0.216 263 R C 0.848 177.057 176.300 -0.152 0.000 0.905 263 R CA 0.497 56.464 56.100 -0.221 0.000 1.064 263 R CB 0.682 30.778 30.300 -0.341 0.000 1.046 263 R HN 0.243 nan 8.270 nan 0.000 0.508 264 G N 1.510 110.234 108.800 -0.126 0.000 2.136 264 G HA2 -0.261 3.703 3.960 0.008 0.000 0.242 264 G HA3 -0.261 3.703 3.960 0.008 0.000 0.242 264 G C 0.119 174.969 174.900 -0.083 0.000 0.989 264 G CA -0.261 44.785 45.100 -0.089 0.000 0.682 264 G HN 0.227 nan 8.290 nan 0.000 0.522 265 I N 0.522 121.030 120.570 -0.103 0.000 2.440 265 I HA 0.412 4.587 4.170 0.008 0.000 0.294 265 I C 0.740 176.821 176.117 -0.059 0.000 0.995 265 I CA -1.056 60.194 61.300 -0.084 0.000 1.306 265 I CB 1.777 39.712 38.000 -0.109 0.000 1.407 265 I HN -0.130 nan 8.210 nan 0.000 0.501 266 V N 6.648 126.544 119.914 -0.030 0.000 2.432 266 V HA 0.201 4.326 4.120 0.008 0.000 0.275 266 V C 0.072 176.163 176.094 -0.006 0.000 1.043 266 V CA -0.482 61.819 62.300 0.001 0.000 0.925 266 V CB 1.451 33.291 31.823 0.028 0.000 0.985 266 V HN 0.509 nan 8.190 nan 0.000 0.466 267 V N 5.326 125.227 119.914 -0.022 0.000 2.547 267 V HA 0.701 4.825 4.120 0.008 0.000 0.299 267 V C -0.487 175.575 176.094 -0.052 0.000 1.040 267 V CA -0.660 61.620 62.300 -0.034 0.000 0.913 267 V CB 1.640 33.430 31.823 -0.055 0.000 0.992 267 V HN 0.632 nan 8.190 nan 0.000 0.449 268 L N 4.047 125.242 121.223 -0.046 0.000 2.332 268 L HA 0.743 5.088 4.340 0.008 0.000 0.269 268 L C -0.320 176.505 176.870 -0.075 0.000 1.016 268 L CA -0.616 54.165 54.840 -0.098 0.000 0.809 268 L CB 2.058 44.078 42.059 -0.066 0.000 1.280 268 L HN 1.122 nan 8.230 nan 0.000 0.447 269 N N -1.261 117.350 118.700 -0.148 0.000 2.636 269 N HA 0.504 5.249 4.740 0.008 0.000 0.261 269 N C -1.590 173.703 175.510 -0.363 0.000 1.195 269 N CA -0.648 52.314 53.050 -0.147 0.000 0.902 269 N CB 2.120 40.594 38.487 -0.022 0.000 1.627 269 N HN 0.367 nan 8.380 nan 0.000 0.491 270 T N 0.400 114.762 114.554 -0.320 0.000 2.912 270 T HA 0.769 5.124 4.350 0.008 0.000 0.299 270 T C -1.478 173.124 174.700 -0.163 0.000 1.052 270 T CA -0.659 61.165 62.100 -0.460 0.000 0.996 270 T CB 1.486 70.087 68.868 -0.446 0.000 1.070 270 T HN 0.642 nan 8.240 nan 0.000 0.465 271 S N 1.370 117.064 115.700 -0.010 0.000 2.537 271 S HA 0.515 4.990 4.470 0.008 0.000 0.270 271 S C -0.023 174.634 174.600 0.096 0.000 1.142 271 S CA -0.735 57.489 58.200 0.041 0.000 0.870 271 S CB 0.948 64.193 63.200 0.075 0.000 1.112 271 S HN 0.631 nan 8.310 nan 0.000 0.466 272 L N 2.325 123.570 121.223 0.037 0.000 2.607 272 L HA 0.346 4.690 4.340 0.008 0.000 0.228 272 L C 0.271 177.160 176.870 0.033 0.000 1.123 272 L CA 0.302 55.166 54.840 0.040 0.000 0.890 272 L CB -0.083 41.978 42.059 0.003 0.000 1.103 272 L HN 0.418 nan 8.230 nan 0.000 0.468 273 K N 0.698 121.117 120.400 0.032 0.000 2.240 273 K HA 0.113 4.438 4.320 0.008 0.000 0.271 273 K C 0.691 177.307 176.600 0.027 0.000 1.018 273 K CA -0.243 56.057 56.287 0.022 0.000 0.874 273 K CB 2.146 34.654 32.500 0.013 0.000 1.098 273 K HN -0.059 nan 8.250 nan 0.000 0.458 274 E N 2.299 122.508 120.200 0.016 0.000 2.114 274 E HA -0.318 4.037 4.350 0.008 0.000 0.199 274 E C 1.336 177.951 176.600 0.025 0.000 1.008 274 E CA 1.740 58.147 56.400 0.011 0.000 0.810 274 E CB 0.281 29.985 29.700 0.006 0.000 0.739 274 E HN 0.581 nan 8.360 nan 0.000 0.456 275 E N 0.468 120.683 120.200 0.025 0.000 2.110 275 E HA -0.165 4.190 4.350 0.008 0.000 0.193 275 E C 2.014 178.640 176.600 0.042 0.000 0.988 275 E CA 1.397 57.815 56.400 0.030 0.000 0.804 275 E CB 0.022 29.734 29.700 0.020 0.000 0.745 275 E HN 0.212 nan 8.360 nan 0.000 0.458 276 R N -0.392 120.134 120.500 0.044 0.000 2.119 276 R HA 0.090 4.435 4.340 0.008 0.000 0.222 276 R C 2.439 178.798 176.300 0.097 0.000 1.088 276 R CA 1.113 57.247 56.100 0.057 0.000 0.984 276 R CB -0.192 30.132 30.300 0.041 0.000 0.884 276 R HN 0.270 nan 8.270 nan 0.000 0.447 277 I N 1.103 121.731 120.570 0.097 0.000 2.226 277 I HA -0.286 3.889 4.170 0.008 0.000 0.245 277 I C 2.005 178.260 176.117 0.229 0.000 1.100 277 I CA 1.488 62.864 61.300 0.128 0.000 1.374 277 I CB -0.177 37.811 38.000 -0.020 0.000 1.057 277 I HN 0.119 nan 8.210 nan 0.000 0.413 278 K N 0.428 120.914 120.400 0.144 0.000 2.097 278 K HA -0.217 4.107 4.320 0.008 0.000 0.205 278 K C 2.060 178.732 176.600 0.120 0.000 1.050 278 K CA 1.303 57.670 56.287 0.134 0.000 0.938 278 K CB -0.161 32.387 32.500 0.079 0.000 0.718 278 K HN 0.310 nan 8.250 nan 0.000 0.442 279 E N 1.521 121.782 120.200 0.101 0.000 2.051 279 E HA -0.209 4.145 4.350 0.008 0.000 0.192 279 E C 1.482 178.137 176.600 0.091 0.000 0.991 279 E CA 1.408 57.856 56.400 0.079 0.000 0.799 279 E CB -0.048 29.687 29.700 0.058 0.000 0.748 279 E HN 0.341 nan 8.360 nan 0.000 0.449 280 N N -0.047 118.732 118.700 0.131 0.000 2.258 280 N HA -0.214 4.530 4.740 0.008 0.000 0.187 280 N C 1.764 177.304 175.510 0.050 0.000 1.012 280 N CA 1.077 54.205 53.050 0.130 0.000 0.870 280 N CB -0.160 38.471 38.487 0.241 0.000 0.977 280 N HN 0.173 nan 8.380 nan 0.000 0.434 281 M N 1.267 120.893 119.600 0.043 0.000 2.460 281 M HA -0.093 4.392 4.480 0.008 0.000 0.263 281 M C 1.308 177.613 176.300 0.008 0.000 1.071 281 M CA 1.387 56.640 55.300 -0.078 0.000 1.096 281 M CB -0.034 32.512 32.600 -0.090 0.000 1.408 281 M HN 0.061 nan 8.290 nan 0.000 0.463 282 Q N -1.164 118.660 119.800 0.040 0.000 2.515 282 Q HA -0.045 4.300 4.340 0.008 0.000 0.212 282 Q C 1.891 177.951 176.000 0.100 0.000 0.970 282 Q CA 0.606 56.465 55.803 0.093 0.000 0.941 282 Q CB -0.282 28.517 28.738 0.102 0.000 0.998 282 Q HN 0.446 nan 8.270 nan 0.000 0.518 283 V N -0.090 119.769 119.914 -0.091 0.000 2.720 283 V HA -0.210 3.914 4.120 0.008 0.000 0.256 283 V C 1.091 176.902 176.094 -0.472 0.000 1.082 283 V CA 1.509 63.645 62.300 -0.273 0.000 1.101 283 V CB -0.310 31.223 31.823 -0.483 0.000 0.693 283 V HN 0.305 nan 8.190 nan 0.000 0.479 284 F N 0.361 120.202 119.950 -0.180 0.000 2.811 284 F HA 0.163 4.695 4.527 0.007 0.000 0.301 284 F C 2.152 177.893 175.800 -0.097 0.000 1.151 284 F CA 0.629 58.487 58.000 -0.237 0.000 1.412 284 F CB -0.204 38.570 39.000 -0.377 0.000 1.113 284 F HN 0.290 nan 8.300 nan 0.000 0.579 285 E N -0.397 119.895 120.200 0.154 0.000 2.442 285 E HA 0.032 4.386 4.350 0.008 0.000 0.195 285 E C -0.099 176.664 176.600 0.272 0.000 1.030 285 E CA 0.253 56.782 56.400 0.214 0.000 0.869 285 E CB 0.192 30.031 29.700 0.231 0.000 0.857 285 E HN 0.367 nan 8.360 nan 0.000 0.505 286 F N -0.701 119.266 119.950 0.028 0.000 2.650 286 F HA 0.635 5.167 4.527 0.007 0.000 0.320 286 F C -1.027 174.778 175.800 0.007 0.000 1.091 286 F CA -1.674 56.348 58.000 0.037 0.000 0.962 286 F CB 1.202 40.233 39.000 0.051 0.000 1.363 286 F HN -0.398 nan 8.300 nan 0.000 0.482 287 Q N 1.632 121.481 119.800 0.081 0.000 2.340 287 Q HA 0.607 4.952 4.340 0.008 0.000 0.268 287 Q C -1.896 174.152 176.000 0.080 0.000 1.031 287 Q CA -0.480 55.302 55.803 -0.034 0.000 0.804 287 Q CB 1.957 30.722 28.738 0.046 0.000 1.286 287 Q HN 0.883 nan 8.270 nan 0.000 0.448 288 L N 2.765 123.943 121.223 -0.075 0.000 2.326 288 L HA 0.455 4.800 4.340 0.008 0.000 0.278 288 L C 0.309 177.243 176.870 0.107 0.000 1.092 288 L CA -0.619 54.184 54.840 -0.061 0.000 0.810 288 L CB 1.368 43.350 42.059 -0.127 0.000 1.153 288 L HN 0.871 nan 8.230 nan 0.000 0.439 289 S N 0.898 116.745 115.700 0.246 0.000 2.589 289 S HA -0.013 4.461 4.470 0.008 0.000 0.265 289 S C 1.198 175.866 174.600 0.114 0.000 1.342 289 S CA -0.048 58.257 58.200 0.176 0.000 1.005 289 S CB 1.412 64.727 63.200 0.191 0.000 0.909 289 S HN 0.680 nan 8.310 nan 0.000 0.555 290 S N 0.078 115.827 115.700 0.082 0.000 2.382 290 S HA -0.176 4.299 4.470 0.008 0.000 0.228 290 S C 1.757 176.398 174.600 0.068 0.000 1.027 290 S CA 1.569 59.805 58.200 0.061 0.000 0.991 290 S CB -0.737 62.489 63.200 0.043 0.000 0.823 290 S HN 0.853 nan 8.310 nan 0.000 0.469 291 E N -0.015 120.228 120.200 0.072 0.000 2.106 291 E HA -0.152 4.202 4.350 0.008 0.000 0.192 291 E C 1.247 177.894 176.600 0.078 0.000 0.984 291 E CA 1.371 57.810 56.400 0.065 0.000 0.806 291 E CB -0.099 29.636 29.700 0.058 0.000 0.750 291 E HN 0.478 nan 8.360 nan 0.000 0.458 292 D N -0.112 120.354 120.400 0.110 0.000 2.224 292 D HA -0.116 4.529 4.640 0.008 0.000 0.205 292 D C 1.819 178.174 176.300 0.092 0.000 0.965 292 D CA 0.637 54.708 54.000 0.118 0.000 0.852 292 D CB 0.035 40.958 40.800 0.204 0.000 0.947 292 D HN 0.259 nan 8.370 nan 0.000 0.494 293 M N 0.410 120.075 119.600 0.109 0.000 2.175 293 M HA -0.079 4.405 4.480 0.008 0.000 0.264 293 M C 1.916 178.303 176.300 0.145 0.000 1.063 293 M CA 1.100 56.498 55.300 0.163 0.000 1.119 293 M CB -0.526 32.157 32.600 0.138 0.000 1.377 293 M HN -0.032 nan 8.290 nan 0.000 0.415 294 K N -0.306 120.148 120.400 0.091 0.000 2.097 294 K HA -0.079 4.245 4.320 0.008 0.000 0.206 294 K C 2.010 178.638 176.600 0.045 0.000 1.049 294 K CA 0.964 57.291 56.287 0.068 0.000 0.933 294 K CB -0.176 32.353 32.500 0.049 0.000 0.717 294 K HN 0.121 nan 8.250 nan 0.000 0.442 295 V N 1.871 121.806 119.914 0.034 0.000 2.343 295 V HA -0.229 3.896 4.120 0.008 0.000 0.247 295 V C 2.145 178.219 176.094 -0.033 0.000 1.051 295 V CA 1.576 63.883 62.300 0.011 0.000 1.036 295 V CB -0.371 31.464 31.823 0.020 0.000 0.654 295 V HN 0.288 nan 8.190 nan 0.000 0.451 296 L N -0.385 120.785 121.223 -0.090 0.000 2.141 296 L HA -0.143 4.202 4.340 0.008 0.000 0.209 296 L C 2.246 178.979 176.870 -0.228 0.000 1.094 296 L CA 1.218 55.881 54.840 -0.295 0.000 0.763 296 L CB -0.701 40.949 42.059 -0.682 0.000 0.908 296 L HN 0.332 nan 8.230 nan 0.000 0.437 297 D N 0.333 120.725 120.400 -0.012 0.000 2.263 297 D HA -0.120 4.525 4.640 0.008 0.000 0.208 297 D C 2.066 178.388 176.300 0.036 0.000 0.971 297 D CA 1.331 55.383 54.000 0.087 0.000 0.867 297 D CB -0.106 40.761 40.800 0.111 0.000 0.929 297 D HN 0.352 nan 8.370 nan 0.000 0.492 298 G N 0.043 108.850 108.800 0.012 0.000 2.744 298 G HA2 -0.063 3.901 3.960 0.008 0.000 0.211 298 G HA3 -0.063 3.901 3.960 0.008 0.000 0.211 298 G C 1.516 176.431 174.900 0.024 0.000 1.143 298 G CA -0.104 45.005 45.100 0.016 0.000 0.788 298 G HN 0.261 nan 8.290 nan 0.000 0.534 299 L N 0.015 121.258 121.223 0.033 0.000 2.554 299 L HA 0.127 4.471 4.340 0.008 0.000 0.226 299 L C 1.024 177.981 176.870 0.145 0.000 1.137 299 L CA -0.488 54.415 54.840 0.106 0.000 0.863 299 L CB -0.382 41.762 42.059 0.142 0.000 0.985 299 L HN 0.066 nan 8.230 nan 0.000 0.451 300 N N 2.076 120.829 118.700 0.088 0.000 2.359 300 N HA -0.124 4.620 4.740 0.008 0.000 0.261 300 N C 0.801 176.325 175.510 0.022 0.000 1.267 300 N CA 0.570 53.662 53.050 0.071 0.000 0.864 300 N CB 0.353 38.859 38.487 0.032 0.000 1.063 300 N HN 0.255 nan 8.380 nan 0.000 0.474 301 R N 1.698 122.198 120.500 -0.001 0.000 2.534 301 R HA 0.166 4.510 4.340 0.008 0.000 0.438 301 R C -0.101 176.159 176.300 -0.067 0.000 0.913 301 R CA -0.531 55.526 56.100 -0.073 0.000 1.130 301 R CB -0.856 29.330 30.300 -0.190 0.000 1.611 301 R HN 0.508 nan 8.270 nan 0.000 0.571 302 N N 1.261 119.939 118.700 -0.035 0.000 2.725 302 N HA -0.218 4.527 4.740 0.008 0.000 0.251 302 N C -0.817 174.661 175.510 -0.053 0.000 1.031 302 N CA 0.914 53.941 53.050 -0.039 0.000 0.720 302 N CB -0.637 37.835 38.487 -0.025 0.000 0.930 302 N HN 0.590 nan 8.380 nan 0.000 0.543 303 M N 1.134 120.706 119.600 -0.048 0.000 2.111 303 M HA 0.270 4.755 4.480 0.008 0.000 0.351 303 M C -0.024 176.207 176.300 -0.114 0.000 1.214 303 M CA -0.261 54.967 55.300 -0.121 0.000 1.120 303 M CB 0.498 32.989 32.600 -0.182 0.000 1.443 303 M HN 0.190 nan 8.290 nan 0.000 0.429 304 R N 3.559 123.996 120.500 -0.105 0.000 2.204 304 R HA 0.197 4.542 4.340 0.008 0.000 0.341 304 R C -0.406 175.903 176.300 0.015 0.000 1.035 304 R CA -0.053 56.018 56.100 -0.048 0.000 0.887 304 R CB 0.304 30.540 30.300 -0.106 0.000 1.114 304 R HN 0.845 nan 8.270 nan 0.000 0.473 305 Y N 3.391 123.817 120.300 0.210 0.000 2.242 305 Y HA -0.069 4.486 4.550 0.008 0.000 0.291 305 Y C 0.857 176.924 175.900 0.279 0.000 1.137 305 Y CA 0.833 59.058 58.100 0.208 0.000 1.181 305 Y CB 0.373 38.934 38.460 0.169 0.000 0.989 305 Y HN 0.418 nan 8.280 nan 0.000 0.527 306 I N 2.582 123.434 120.570 0.469 0.000 2.557 306 I HA 0.152 4.326 4.170 0.008 0.000 0.277 306 I C -1.872 174.529 176.117 0.474 0.000 1.106 306 I CA -1.457 60.164 61.300 0.535 0.000 1.180 306 I CB 1.251 39.620 38.000 0.614 0.000 1.392 306 I HN -0.058 nan 8.210 nan 0.000 0.506 307 P HA 0.013 nan 4.420 nan 0.000 0.245 307 P C 0.739 178.622 177.300 0.972 0.000 1.212 307 P CA 0.417 63.850 63.100 0.556 0.000 0.774 307 P CB 0.461 32.467 31.700 0.510 0.000 0.999 308 A N 0.001 123.347 122.820 0.876 0.000 2.739 308 A HA -0.144 4.181 4.320 0.008 0.000 0.296 308 A C 1.661 179.665 177.584 0.700 0.000 1.488 308 A CA 0.678 53.234 52.037 0.865 0.000 0.746 308 A CB -2.212 17.233 19.000 0.742 0.000 1.047 308 A HN 0.401 nan 8.150 nan 0.000 0.477 309 A N 0.313 123.392 122.820 0.432 0.000 1.948 309 A HA -0.070 4.254 4.320 0.008 0.000 0.220 309 A C 1.940 179.540 177.584 0.026 0.000 1.177 309 A CA 1.854 54.002 52.037 0.184 0.000 0.636 309 A CB -0.811 18.254 19.000 0.109 0.000 0.815 309 A HN 1.935 nan 8.150 nan 0.000 0.449 310 I N -5.381 115.160 120.570 -0.048 0.000 2.916 310 I HA -0.013 4.161 4.170 0.008 0.000 0.267 310 I C 1.429 177.494 176.117 -0.087 0.000 1.263 310 I CA 1.168 62.370 61.300 -0.164 0.000 1.471 310 I CB -0.325 37.451 38.000 -0.373 0.000 1.089 310 I HN 0.130 nan 8.210 nan 0.000 0.468 311 F N 1.157 121.146 119.950 0.065 0.000 2.695 311 F HA 0.270 4.802 4.527 0.007 0.000 0.303 311 F C 2.176 177.885 175.800 -0.151 0.000 1.091 311 F CA -0.107 57.955 58.000 0.104 0.000 1.300 311 F CB -0.045 38.995 39.000 0.066 0.000 1.071 311 F HN -0.094 nan 8.300 nan 0.000 0.578 312 K N 0.673 120.903 120.400 -0.283 0.000 2.173 312 K HA -0.177 4.148 4.320 0.008 0.000 0.207 312 K C 2.157 178.469 176.600 -0.480 0.000 1.046 312 K CA 1.534 57.269 56.287 -0.920 0.000 0.929 312 K CB -0.431 31.619 32.500 -0.750 0.000 0.720 312 K HN 0.386 nan 8.250 nan 0.000 0.453 313 G N -0.613 108.130 108.800 -0.095 0.000 2.880 313 G HA2 -0.130 3.835 3.960 0.008 0.000 0.209 313 G HA3 -0.130 3.835 3.960 0.008 0.000 0.209 313 G C 0.110 174.993 174.900 -0.029 0.000 1.157 313 G CA -0.243 44.873 45.100 0.027 0.000 0.779 313 G HN 0.328 nan 8.290 nan 0.000 0.539 314 H N 1.444 120.238 119.070 -0.460 0.000 2.964 314 H HA 0.075 4.635 4.556 0.007 0.000 0.328 314 H C -1.366 173.787 175.328 -0.291 0.000 1.030 314 H CA -1.202 54.351 56.048 -0.824 0.000 1.445 314 H CB 1.750 30.945 29.762 -0.946 0.000 1.449 314 H HN -0.047 nan 8.280 nan 0.000 0.581 315 P HA -0.124 nan 4.420 nan 0.000 0.217 315 P C 0.283 177.625 177.300 0.069 0.000 1.148 315 P CA 1.514 64.578 63.100 -0.060 0.000 0.828 315 P CB 0.336 31.951 31.700 -0.142 0.000 0.783 316 N N -2.834 116.024 118.700 0.263 0.000 2.251 316 N HA 0.060 4.804 4.740 0.008 0.000 0.217 316 N C -0.587 174.853 175.510 -0.117 0.000 1.124 316 N CA -0.418 52.637 53.050 0.007 0.000 0.843 316 N CB -0.422 38.005 38.487 -0.101 0.000 1.024 316 N HN 0.136 nan 8.380 nan 0.000 0.501 317 W N 3.572 124.747 121.300 -0.209 0.000 2.520 317 W HA 0.056 4.720 4.660 0.007 0.000 0.337 317 W C -1.419 174.901 176.519 -0.332 0.000 1.406 317 W CA -1.679 55.492 57.345 -0.290 0.000 1.318 317 W CB 0.737 30.116 29.460 -0.135 0.000 1.338 317 W HN 0.148 nan 8.180 nan 0.000 0.570 318 P HA -0.135 nan 4.420 nan 0.000 0.233 318 P C 0.607 177.400 177.300 -0.845 0.000 1.167 318 P CA 1.179 63.748 63.100 -0.884 0.000 0.770 318 P CB 0.048 31.200 31.700 -0.914 0.000 0.837 319 F N -0.965 118.325 119.950 -1.100 0.000 2.645 319 F HA 0.200 4.731 4.527 0.007 0.000 0.300 319 F C 1.852 177.308 175.800 -0.573 0.000 1.115 319 F CA -0.560 56.896 58.000 -0.906 0.000 1.355 319 F CB -0.960 37.424 39.000 -1.026 0.000 1.026 319 F HN -0.160 nan 8.300 nan 0.000 0.536 320 L N -0.350 120.779 121.223 -0.156 0.000 2.102 320 L HA 0.155 4.500 4.340 0.008 0.000 0.202 320 L C 0.775 177.699 176.870 0.090 0.000 1.076 320 L CA 1.249 56.204 54.840 0.191 0.000 0.761 320 L CB -0.394 41.841 42.059 0.294 0.000 0.921 320 L HN -0.161 nan 8.230 nan 0.000 0.444 321 D N 0.319 120.726 120.400 0.012 0.000 2.378 321 D HA -0.094 4.550 4.640 0.008 0.000 0.238 321 D C 1.067 177.382 176.300 0.025 0.000 1.180 321 D CA 0.337 54.331 54.000 -0.009 0.000 0.895 321 D CB 0.659 41.410 40.800 -0.083 0.000 1.192 321 D HN 0.306 nan 8.370 nan 0.000 0.438 322 E N 0.370 120.594 120.200 0.041 0.000 2.171 322 E HA -0.211 4.144 4.350 0.008 0.000 0.197 322 E C -0.244 176.498 176.600 0.236 0.000 0.997 322 E CA 1.350 57.828 56.400 0.130 0.000 0.810 322 E CB 0.158 29.965 29.700 0.178 0.000 0.738 322 E HN 0.566 nan 8.360 nan 0.000 0.467 323 Y N 0.000 120.293 120.300 -0.011 0.000 2.660 323 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 323 Y CA 0.000 58.098 58.100 -0.003 0.000 1.940 323 Y CB 0.000 38.440 38.460 -0.034 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758