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 3cv6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNSKCHCVIL NDGNFIPVLG FGTALPLECP KSKAKELTKI AIDAGFHHFD DATA SEQUENCE SASVYNTEDH VGEAIRSKIA DGTVRREDIF YTSKVWCTSL HPELVRASLE DATA SEQUENCE RSLQKLQFDY VDLYLIHYPM ALKPGEENFP VDEHGKLIFD RVDLCATWEA DATA SEQUENCE MEKCKDAGLT KSIGVSNFNY RQLEMILNKP GLKYKPVCNQ VECHPYLNQM DATA SEQUENCE KLLDFCKSKD IVLVAYGVLG TQRYPPWVDQ NSPVLLDEPV LGSMAKKYNR DATA SEQUENCE TPALIALRYQ LQRGIVVLNT SLKEERIKEN MQVFEFQLSS EDMKVLDGLN DATA SEQUENCE RNMRYIPAAI FKGHPNWPFL DEY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.182 176.300 -0.197 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.664 32.600 0.108 0.000 1.302 2 N N 2.233 120.814 118.700 -0.198 0.000 2.332 2 N HA -0.022 4.570 4.740 -0.247 0.000 0.274 2 N C 0.804 176.044 175.510 -0.450 0.000 1.351 2 N CA 1.274 54.162 53.050 -0.271 0.000 0.875 2 N CB 0.822 39.184 38.487 -0.208 0.000 1.140 2 N HN 0.782 nan 8.380 nan 0.000 0.489 3 S N 2.992 118.317 115.700 -0.625 0.000 2.500 3 S HA -0.145 4.177 4.470 -0.247 0.000 0.239 3 S C 1.593 175.946 174.600 -0.412 0.000 0.989 3 S CA 0.811 58.489 58.200 -0.871 0.000 0.951 3 S CB -0.009 62.722 63.200 -0.782 0.000 0.759 3 S HN 0.563 nan 8.310 nan 0.000 0.523 4 K N 1.326 121.539 120.400 -0.313 0.000 2.209 4 K HA -0.002 4.170 4.320 -0.247 0.000 0.204 4 K C 1.123 177.544 176.600 -0.299 0.000 1.048 4 K CA 0.783 56.919 56.287 -0.252 0.000 0.940 4 K CB -1.052 31.314 32.500 -0.224 0.000 0.729 4 K HN 0.794 nan 8.250 nan 0.000 0.451 5 C N 1.374 120.489 119.300 -0.310 0.000 2.746 5 C HA 0.021 4.333 4.460 -0.247 0.000 0.403 5 C C 0.531 175.339 174.990 -0.303 0.000 1.270 5 C CA -1.134 57.685 59.018 -0.331 0.000 1.978 5 C CB -0.321 27.277 27.740 -0.236 0.000 2.724 5 C HN 0.362 nan 8.230 nan 0.000 0.678 6 H N 0.993 119.917 119.070 -0.244 0.000 3.356 6 H HA 0.275 4.683 4.556 -0.248 0.000 0.260 6 H C 0.364 175.651 175.328 -0.069 0.000 1.570 6 H CA 0.291 56.205 56.048 -0.225 0.000 1.547 6 H CB -0.437 29.006 29.762 -0.532 0.000 1.774 6 H HN 0.673 nan 8.280 nan 0.000 0.542 7 C N 2.052 121.397 119.300 0.075 0.000 2.848 7 C HA 0.584 4.896 4.460 -0.247 0.000 0.317 7 C C 0.518 175.569 174.990 0.101 0.000 1.260 7 C CA -0.831 58.250 59.018 0.105 0.000 1.656 7 C CB 1.998 29.851 27.740 0.187 0.000 2.174 7 C HN 0.636 nan 8.230 nan 0.000 0.479 8 V N 0.056 120.001 119.914 0.052 0.000 3.103 8 V HA 0.719 4.691 4.120 -0.247 0.000 0.318 8 V C -0.666 175.381 176.094 -0.077 0.000 1.114 8 V CA -0.675 61.625 62.300 0.000 0.000 1.020 8 V CB 1.638 33.444 31.823 -0.028 0.000 1.085 8 V HN 0.733 nan 8.190 nan 0.000 0.446 9 I N 2.402 122.877 120.570 -0.158 0.000 2.339 9 I HA 0.398 4.420 4.170 -0.247 0.000 0.290 9 I C -0.107 175.888 176.117 -0.203 0.000 0.994 9 I CA -0.435 60.673 61.300 -0.319 0.000 1.191 9 I CB 1.494 39.266 38.000 -0.380 0.000 1.343 9 I HN 0.526 nan 8.210 nan 0.000 0.458 10 L N 5.232 126.343 121.223 -0.187 0.000 2.475 10 L HA 0.166 4.358 4.340 -0.247 0.000 0.253 10 L C 1.291 178.104 176.870 -0.096 0.000 1.198 10 L CA -0.425 54.354 54.840 -0.101 0.000 0.814 10 L CB 0.324 42.358 42.059 -0.042 0.000 1.134 10 L HN 0.662 nan 8.230 nan 0.000 0.478 11 N N -0.431 118.238 118.700 -0.052 0.000 2.521 11 N HA -0.129 4.463 4.740 -0.247 0.000 0.188 11 N C 0.313 175.815 175.510 -0.014 0.000 1.146 11 N CA 0.406 53.434 53.050 -0.036 0.000 0.893 11 N CB -0.277 38.199 38.487 -0.018 0.000 0.975 11 N HN 0.657 nan 8.380 nan 0.000 0.451 12 D N -2.377 118.007 120.400 -0.027 0.000 2.501 12 D HA 0.233 4.725 4.640 -0.247 0.000 0.224 12 D C 1.115 177.380 176.300 -0.058 0.000 1.202 12 D CA -0.085 53.899 54.000 -0.027 0.000 0.829 12 D CB -0.240 40.530 40.800 -0.050 0.000 1.023 12 D HN 0.209 nan 8.370 nan 0.000 0.499 13 G N 0.280 109.021 108.800 -0.098 0.000 2.234 13 G HA2 -0.269 3.543 3.960 -0.247 0.000 0.235 13 G HA3 -0.269 3.543 3.960 -0.247 0.000 0.235 13 G C 0.141 174.908 174.900 -0.223 0.000 0.997 13 G CA -0.251 44.763 45.100 -0.143 0.000 0.623 13 G HN 0.397 nan 8.290 nan 0.000 0.514 14 N N 0.308 118.925 118.700 -0.139 0.000 2.525 14 N HA 0.508 5.100 4.740 -0.247 0.000 0.271 14 N C -0.358 175.064 175.510 -0.148 0.000 1.194 14 N CA 0.115 53.137 53.050 -0.046 0.000 0.964 14 N CB 0.366 38.898 38.487 0.076 0.000 1.126 14 N HN 0.115 nan 8.380 nan 0.000 0.452 15 F N 1.270 121.274 119.950 0.090 0.000 2.410 15 F HA 0.376 4.754 4.527 -0.248 0.000 0.348 15 F C 1.002 176.836 175.800 0.057 0.000 1.106 15 F CA -0.573 57.460 58.000 0.054 0.000 1.163 15 F CB 0.715 39.735 39.000 0.033 0.000 1.129 15 F HN 0.262 nan 8.300 nan 0.000 0.516 16 I N 5.252 125.814 120.570 -0.014 0.000 2.676 16 I HA 0.468 4.490 4.170 -0.247 0.000 0.309 16 I C -2.452 173.564 176.117 -0.169 0.000 0.990 16 I CA -2.592 58.458 61.300 -0.417 0.000 1.168 16 I CB 1.913 39.574 38.000 -0.565 0.000 1.343 16 I HN 0.298 nan 8.210 nan 0.000 0.482 17 P HA 0.110 nan 4.420 nan 0.000 0.290 17 P C 0.477 177.844 177.300 0.113 0.000 1.276 17 P CA -0.403 62.717 63.100 0.033 0.000 0.808 17 P CB 1.231 33.023 31.700 0.153 0.000 0.966 18 V N 1.343 121.347 119.914 0.150 0.000 3.041 18 V HA 0.046 4.018 4.120 -0.247 0.000 0.260 18 V C 0.571 176.747 176.094 0.137 0.000 1.105 18 V CA 1.031 63.413 62.300 0.136 0.000 1.125 18 V CB -0.795 31.110 31.823 0.137 0.000 0.730 18 V HN 0.283 nan 8.190 nan 0.000 0.479 19 L N 1.902 123.240 121.223 0.192 0.000 2.325 19 L HA 0.938 5.130 4.340 -0.247 0.000 0.281 19 L C 0.043 176.985 176.870 0.120 0.000 1.004 19 L CA -0.097 54.817 54.840 0.123 0.000 0.823 19 L CB 1.031 43.140 42.059 0.083 0.000 1.236 19 L HN 0.195 nan 8.230 nan 0.000 0.415 20 G N 3.342 112.114 108.800 -0.046 0.000 2.482 20 G HA2 0.481 4.293 3.960 -0.247 0.000 0.317 20 G HA3 0.481 4.293 3.960 -0.247 0.000 0.317 20 G C -1.850 172.986 174.900 -0.107 0.000 1.241 20 G CA -0.517 44.354 45.100 -0.383 0.000 0.967 20 G HN 0.474 nan 8.290 nan 0.000 0.482 21 F N 2.024 121.733 119.950 -0.402 0.000 2.404 21 F HA 0.629 5.004 4.527 -0.254 0.000 0.354 21 F C 0.674 176.371 175.800 -0.171 0.000 1.122 21 F CA -0.619 57.104 58.000 -0.462 0.000 1.080 21 F CB 1.393 39.874 39.000 -0.865 0.000 1.131 21 F HN 0.575 nan 8.300 nan 0.000 0.471 22 G N 2.479 110.877 108.800 -0.670 0.000 2.395 22 G HA2 0.404 4.216 3.960 -0.247 0.000 0.283 22 G HA3 0.404 4.216 3.960 -0.247 0.000 0.283 22 G C 0.210 174.870 174.900 -0.399 0.000 1.178 22 G CA -0.090 44.781 45.100 -0.381 0.000 0.837 22 G HN 0.793 nan 8.290 nan 0.000 0.518 23 T N -1.596 112.913 114.554 -0.075 0.000 3.200 23 T HA 0.557 4.759 4.350 -0.247 0.000 0.284 23 T C 0.818 175.478 174.700 -0.066 0.000 1.009 23 T CA 0.329 62.460 62.100 0.051 0.000 0.907 23 T CB 0.372 69.396 68.868 0.260 0.000 1.120 23 T HN 0.807 nan 8.240 nan 0.000 0.534 24 A N 1.744 124.323 122.820 -0.402 0.000 2.401 24 A HA 0.665 4.837 4.320 -0.247 0.000 0.259 24 A C -0.198 177.238 177.584 -0.247 0.000 1.103 24 A CA -0.383 51.273 52.037 -0.636 0.000 0.789 24 A CB 0.158 18.452 19.000 -1.177 0.000 1.035 24 A HN 0.377 nan 8.150 nan 0.000 0.491 25 L N 2.191 123.336 121.223 -0.129 0.000 2.335 25 L HA 0.609 4.801 4.340 -0.247 0.000 0.268 25 L C -2.109 174.805 176.870 0.073 0.000 1.016 25 L CA -2.092 52.734 54.840 -0.024 0.000 0.805 25 L CB 0.787 42.839 42.059 -0.011 0.000 1.311 25 L HN 0.396 nan 8.230 nan 0.000 0.456 26 P HA 0.228 nan 4.420 nan 0.000 0.275 26 P C 0.764 178.107 177.300 0.072 0.000 1.228 26 P CA -0.145 62.989 63.100 0.058 0.000 0.786 26 P CB 0.580 32.271 31.700 -0.015 0.000 0.927 27 L N 1.471 122.756 121.223 0.104 0.000 2.291 27 L HA -0.143 4.049 4.340 -0.247 0.000 0.214 27 L C 1.561 178.461 176.870 0.050 0.000 1.120 27 L CA 1.342 56.233 54.840 0.085 0.000 0.799 27 L CB -0.555 41.570 42.059 0.110 0.000 0.925 27 L HN 0.388 nan 8.230 nan 0.000 0.446 28 E N -0.905 119.318 120.200 0.038 0.000 2.338 28 E HA -0.065 4.137 4.350 -0.247 0.000 0.197 28 E C 0.603 177.211 176.600 0.013 0.000 1.007 28 E CA 0.215 56.628 56.400 0.022 0.000 0.849 28 E CB -0.435 29.273 29.700 0.014 0.000 0.774 28 E HN 0.353 nan 8.360 nan 0.000 0.506 29 C N 3.627 122.933 119.300 0.010 0.000 2.536 29 C HA 0.270 4.582 4.460 -0.247 0.000 0.396 29 C C -1.876 173.110 174.990 -0.007 0.000 1.279 29 C CA -1.860 57.156 59.018 -0.003 0.000 2.148 29 C CB -0.069 27.667 27.740 -0.007 0.000 2.584 29 C HN 0.282 nan 8.230 nan 0.000 0.579 30 P HA 0.041 nan 4.420 nan 0.000 0.264 30 P C 0.437 177.690 177.300 -0.078 0.000 1.193 30 P CA 0.224 63.301 63.100 -0.039 0.000 0.763 30 P CB 0.506 32.174 31.700 -0.053 0.000 0.810 31 K N 1.949 122.315 120.400 -0.057 0.000 2.293 31 K HA -0.123 4.049 4.320 -0.247 0.000 0.204 31 K C 1.783 178.135 176.600 -0.414 0.000 1.045 31 K CA 1.811 58.056 56.287 -0.071 0.000 0.933 31 K CB -1.006 31.558 32.500 0.107 0.000 0.736 31 K HN 0.645 nan 8.250 nan 0.000 0.463 32 S N 0.432 115.774 115.700 -0.596 0.000 2.489 32 S HA -0.049 4.273 4.470 -0.247 0.000 0.228 32 S C 1.853 176.217 174.600 -0.393 0.000 0.995 32 S CA 0.718 58.361 58.200 -0.928 0.000 0.934 32 S CB 0.066 62.996 63.200 -0.450 0.000 0.771 32 S HN 0.147 nan 8.310 nan 0.000 0.522 33 K N 2.305 122.575 120.400 -0.217 0.000 2.281 33 K HA 0.138 4.310 4.320 -0.247 0.000 0.203 33 K C 1.962 178.529 176.600 -0.055 0.000 1.046 33 K CA 1.121 57.349 56.287 -0.099 0.000 0.938 33 K CB -0.885 31.583 32.500 -0.053 0.000 0.737 33 K HN 0.440 nan 8.250 nan 0.000 0.458 34 A N 0.889 123.671 122.820 -0.063 0.000 1.972 34 A HA -0.191 3.981 4.320 -0.247 0.000 0.219 34 A C 2.072 179.681 177.584 0.042 0.000 1.169 34 A CA 1.749 53.811 52.037 0.042 0.000 0.635 34 A CB -0.516 18.542 19.000 0.098 0.000 0.810 34 A HN 0.423 nan 8.150 nan 0.000 0.446 35 K N 0.006 120.407 120.400 0.003 0.000 2.026 35 K HA -0.217 3.955 4.320 -0.247 0.000 0.208 35 K C 2.109 178.699 176.600 -0.016 0.000 1.048 35 K CA 1.675 57.971 56.287 0.014 0.000 0.929 35 K CB -0.250 32.275 32.500 0.042 0.000 0.713 35 K HN 0.626 nan 8.250 nan 0.000 0.439 36 E N 0.811 120.998 120.200 -0.022 0.000 2.058 36 E HA -0.219 3.983 4.350 -0.247 0.000 0.194 36 E C 2.159 178.740 176.600 -0.033 0.000 0.997 36 E CA 1.307 57.692 56.400 -0.024 0.000 0.801 36 E CB -0.131 29.556 29.700 -0.022 0.000 0.746 36 E HN 0.363 nan 8.360 nan 0.000 0.450 37 L N 0.531 121.746 121.223 -0.014 0.000 2.046 37 L HA -0.160 4.032 4.340 -0.247 0.000 0.208 37 L C 2.726 179.489 176.870 -0.178 0.000 1.077 37 L CA 1.666 56.484 54.840 -0.035 0.000 0.747 37 L CB -0.634 41.507 42.059 0.136 0.000 0.896 37 L HN 0.248 nan 8.230 nan 0.000 0.432 38 T N -0.474 114.026 114.554 -0.090 0.000 2.746 38 T HA -0.180 4.022 4.350 -0.247 0.000 0.267 38 T C 1.929 176.545 174.700 -0.139 0.000 1.039 38 T CA 1.194 63.206 62.100 -0.148 0.000 1.142 38 T CB -0.061 68.679 68.868 -0.214 0.000 0.866 38 T HN 0.279 nan 8.240 nan 0.000 0.444 39 K N 0.528 120.870 120.400 -0.097 0.000 2.026 39 K HA 0.000 4.172 4.320 -0.247 0.000 0.208 39 K C 2.239 178.814 176.600 -0.041 0.000 1.048 39 K CA 1.191 57.445 56.287 -0.056 0.000 0.929 39 K CB -0.355 32.121 32.500 -0.039 0.000 0.713 39 K HN 0.324 nan 8.250 nan 0.000 0.439 40 I N 1.021 121.549 120.570 -0.070 0.000 2.179 40 I HA -0.299 3.723 4.170 -0.247 0.000 0.242 40 I C 2.542 178.614 176.117 -0.074 0.000 1.088 40 I CA 1.218 62.478 61.300 -0.065 0.000 1.357 40 I CB -0.397 37.554 38.000 -0.081 0.000 1.051 40 I HN 0.160 nan 8.210 nan 0.000 0.409 41 A N 1.024 123.712 122.820 -0.220 0.000 1.883 41 A HA -0.195 3.977 4.320 -0.247 0.000 0.217 41 A C 2.315 180.006 177.584 0.179 0.000 1.186 41 A CA 1.548 53.440 52.037 -0.242 0.000 0.624 41 A CB -0.883 17.550 19.000 -0.946 0.000 0.822 41 A HN 0.362 nan 8.150 nan 0.000 0.444 42 I N -0.002 120.699 120.570 0.219 0.000 2.068 42 I HA -0.333 3.689 4.170 -0.247 0.000 0.238 42 I C 2.060 178.232 176.117 0.090 0.000 1.046 42 I CA 1.914 63.325 61.300 0.186 0.000 1.306 42 I CB -0.616 37.446 38.000 0.103 0.000 1.023 42 I HN 0.278 nan 8.210 nan 0.000 0.399 43 D N 0.851 121.287 120.400 0.061 0.000 2.172 43 D HA -0.193 4.299 4.640 -0.247 0.000 0.196 43 D C 2.031 178.374 176.300 0.070 0.000 0.999 43 D CA 1.646 55.676 54.000 0.049 0.000 0.856 43 D CB -0.184 40.635 40.800 0.032 0.000 0.934 43 D HN 0.435 nan 8.370 nan 0.000 0.453 44 A N -0.738 122.150 122.820 0.113 0.000 2.167 44 A HA 0.355 4.527 4.320 -0.247 0.000 0.214 44 A C 1.783 179.434 177.584 0.112 0.000 1.151 44 A CA 1.388 53.510 52.037 0.141 0.000 0.735 44 A CB 0.020 19.154 19.000 0.223 0.000 0.802 44 A HN 0.305 nan 8.150 nan 0.000 0.467 45 G N -2.478 106.384 108.800 0.103 0.000 2.175 45 G HA2 -0.165 3.647 3.960 -0.247 0.000 0.182 45 G HA3 -0.165 3.647 3.960 -0.247 0.000 0.182 45 G C -0.068 174.841 174.900 0.015 0.000 1.003 45 G CA -0.285 44.841 45.100 0.044 0.000 0.666 45 G HN 0.251 nan 8.290 nan 0.000 0.506 46 F N 0.656 120.600 119.950 -0.010 0.000 2.456 46 F HA 0.583 4.963 4.527 -0.243 0.000 0.358 46 F C 1.464 177.191 175.800 -0.121 0.000 1.095 46 F CA 0.458 58.415 58.000 -0.070 0.000 1.216 46 F CB 0.972 39.812 39.000 -0.267 0.000 1.125 46 F HN 0.120 nan 8.300 nan 0.000 0.549 47 H N -0.888 118.301 119.070 0.198 0.000 3.241 47 H HA 0.095 4.503 4.556 -0.245 0.000 0.260 47 H C -0.446 175.125 175.328 0.405 0.000 1.084 47 H CA -0.049 56.192 56.048 0.322 0.000 1.203 47 H CB 0.329 30.233 29.762 0.237 0.000 1.524 47 H HN 0.574 nan 8.280 nan 0.000 0.521 48 H N -0.213 118.965 119.070 0.181 0.000 2.511 48 H HA 0.340 4.746 4.556 -0.250 0.000 0.328 48 H C -1.487 173.834 175.328 -0.012 0.000 1.044 48 H CA -0.863 55.323 56.048 0.231 0.000 1.212 48 H CB 0.598 30.443 29.762 0.138 0.000 1.428 48 H HN -0.026 nan 8.280 nan 0.000 0.483 49 F N 3.401 123.774 119.950 0.705 0.000 2.507 49 F HA 0.137 4.528 4.527 -0.227 0.000 0.328 49 F C -0.290 175.660 175.800 0.250 0.000 1.136 49 F CA -0.844 57.390 58.000 0.389 0.000 0.930 49 F CB 1.872 41.114 39.000 0.404 0.000 1.166 49 F HN 0.609 nan 8.300 nan 0.000 0.436 50 D N 2.106 122.653 120.400 0.246 0.000 2.280 50 D HA 0.538 5.030 4.640 -0.247 0.000 0.236 50 D C -0.545 175.824 176.300 0.114 0.000 1.082 50 D CA 0.225 54.307 54.000 0.136 0.000 0.834 50 D CB 1.191 42.046 40.800 0.092 0.000 1.100 50 D HN 0.422 nan 8.370 nan 0.000 0.486 51 S N 1.970 117.637 115.700 -0.054 0.000 2.911 51 S HA 0.963 5.285 4.470 -0.247 0.000 0.319 51 S C -1.707 172.694 174.600 -0.331 0.000 1.154 51 S CA -0.265 57.938 58.200 0.004 0.000 0.857 51 S CB 1.248 64.467 63.200 0.031 0.000 1.279 51 S HN 0.736 nan 8.310 nan 0.000 0.593 52 A N 0.271 122.785 122.820 -0.510 0.000 2.594 52 A HA 0.544 4.716 4.320 -0.247 0.000 0.296 52 A C 0.636 178.042 177.584 -0.297 0.000 1.056 52 A CA 0.221 51.903 52.037 -0.591 0.000 0.693 52 A CB 0.340 18.632 19.000 -1.181 0.000 1.278 52 A HN 1.365 nan 8.150 nan 0.000 0.408 53 S N 0.521 116.175 115.700 -0.077 0.000 2.423 53 S HA -0.157 4.165 4.470 -0.247 0.000 0.238 53 S C 1.440 175.991 174.600 -0.082 0.000 1.028 53 S CA 2.216 60.416 58.200 0.000 0.000 1.000 53 S CB -0.279 62.982 63.200 0.102 0.000 0.797 53 S HN 1.677 nan 8.310 nan 0.000 0.487 54 V N -0.182 119.608 119.914 -0.206 0.000 3.471 54 V HA 0.154 4.126 4.120 -0.247 0.000 0.258 54 V C 1.498 177.573 176.094 -0.031 0.000 1.192 54 V CA 0.213 62.328 62.300 -0.309 0.000 1.116 54 V CB -0.602 30.750 31.823 -0.784 0.000 0.792 54 V HN 0.514 nan 8.190 nan 0.000 0.459 55 Y N 0.796 121.056 120.300 -0.068 0.000 2.293 55 Y HA 0.066 4.464 4.550 -0.254 0.000 0.291 55 Y C 1.756 177.657 175.900 0.001 0.000 1.137 55 Y CA 0.181 58.259 58.100 -0.036 0.000 1.202 55 Y CB -0.663 37.792 38.460 -0.009 0.000 0.990 55 Y HN 0.396 nan 8.280 nan 0.000 0.537 56 N N -0.602 118.193 118.700 0.158 0.000 2.776 56 N HA -0.155 4.437 4.740 -0.247 0.000 0.250 56 N C 0.516 176.125 175.510 0.166 0.000 1.112 56 N CA 1.303 54.423 53.050 0.117 0.000 0.733 56 N CB -1.762 36.780 38.487 0.093 0.000 1.097 56 N HN 0.582 nan 8.380 nan 0.000 0.558 57 T N -4.448 110.226 114.554 0.200 0.000 3.040 57 T HA 0.208 4.410 4.350 -0.247 0.000 0.266 57 T C 1.269 176.078 174.700 0.181 0.000 1.005 57 T CA -0.165 62.078 62.100 0.238 0.000 0.906 57 T CB 0.562 69.564 68.868 0.223 0.000 1.082 57 T HN 0.153 nan 8.240 nan 0.000 0.531 58 E N 2.479 122.748 120.200 0.115 0.000 2.085 58 E HA -0.188 4.014 4.350 -0.247 0.000 0.194 58 E C 1.849 178.374 176.600 -0.125 0.000 0.994 58 E CA 1.620 58.049 56.400 0.047 0.000 0.801 58 E CB -0.136 29.587 29.700 0.038 0.000 0.743 58 E HN 0.737 nan 8.360 nan 0.000 0.453 59 D N 0.442 120.740 120.400 -0.169 0.000 2.178 59 D HA -0.204 4.288 4.640 -0.247 0.000 0.201 59 D C 1.693 177.827 176.300 -0.275 0.000 0.980 59 D CA 1.275 55.108 54.000 -0.279 0.000 0.842 59 D CB -0.544 40.055 40.800 -0.335 0.000 0.948 59 D HN 0.308 nan 8.370 nan 0.000 0.472 60 H N 0.093 119.125 119.070 -0.063 0.000 2.372 60 H HA 0.094 4.601 4.556 -0.082 0.000 0.301 60 H C 2.433 177.721 175.328 -0.067 0.000 1.065 60 H CA 0.823 56.843 56.048 -0.047 0.000 1.364 60 H CB 0.064 29.820 29.762 -0.009 0.000 1.406 60 H HN 0.081 nan 8.280 nan 0.000 0.521 61 V N 0.516 120.464 119.914 0.057 0.000 2.358 61 V HA -0.147 3.825 4.120 -0.247 0.000 0.246 61 V C 2.730 178.733 176.094 -0.152 0.000 1.047 61 V CA 1.707 63.995 62.300 -0.020 0.000 1.035 61 V CB -1.013 30.865 31.823 0.092 0.000 0.658 61 V HN 0.497 nan 8.190 nan 0.000 0.452 62 G N -0.628 107.994 108.800 -0.297 0.000 2.446 62 G HA2 -0.310 3.502 3.960 -0.247 0.000 0.217 62 G HA3 -0.310 3.502 3.960 -0.247 0.000 0.217 62 G C 1.526 176.309 174.900 -0.195 0.000 1.168 62 G CA 1.001 45.814 45.100 -0.479 0.000 0.771 62 G HN 0.563 nan 8.290 nan 0.000 0.551 63 E N 0.526 120.639 120.200 -0.144 0.000 2.085 63 E HA -0.111 4.091 4.350 -0.247 0.000 0.194 63 E C 2.801 179.378 176.600 -0.038 0.000 0.994 63 E CA 1.073 57.432 56.400 -0.067 0.000 0.801 63 E CB -0.274 29.398 29.700 -0.048 0.000 0.743 63 E HN 0.332 nan 8.360 nan 0.000 0.453 64 A N 1.074 123.867 122.820 -0.046 0.000 1.883 64 A HA -0.206 3.966 4.320 -0.247 0.000 0.217 64 A C 2.180 179.727 177.584 -0.062 0.000 1.186 64 A CA 1.671 53.674 52.037 -0.057 0.000 0.624 64 A CB -0.715 18.232 19.000 -0.088 0.000 0.822 64 A HN 0.351 nan 8.150 nan 0.000 0.444 65 I N -1.006 119.523 120.570 -0.068 0.000 2.226 65 I HA -0.262 3.760 4.170 -0.247 0.000 0.245 65 I C 2.760 178.898 176.117 0.035 0.000 1.100 65 I CA 1.380 62.673 61.300 -0.011 0.000 1.374 65 I CB -0.305 37.751 38.000 0.092 0.000 1.057 65 I HN 0.274 nan 8.210 nan 0.000 0.413 66 R N 0.492 121.025 120.500 0.054 0.000 2.096 66 R HA -0.156 4.036 4.340 -0.247 0.000 0.235 66 R C 2.532 178.840 176.300 0.013 0.000 1.127 66 R CA 1.832 57.957 56.100 0.042 0.000 0.968 66 R CB -0.439 29.887 30.300 0.044 0.000 0.861 66 R HN 0.492 nan 8.270 nan 0.000 0.440 67 S N 0.487 116.188 115.700 0.002 0.000 2.406 67 S HA -0.020 4.302 4.470 -0.247 0.000 0.228 67 S C 1.721 176.321 174.600 0.001 0.000 1.020 67 S CA 0.611 58.811 58.200 -0.001 0.000 0.965 67 S CB 0.102 63.299 63.200 -0.005 0.000 0.798 67 S HN 0.058 nan 8.310 nan 0.000 0.488 68 K N 1.244 121.644 120.400 0.000 0.000 2.296 68 K HA 0.294 4.466 4.320 -0.247 0.000 0.200 68 K C 1.865 178.473 176.600 0.014 0.000 1.048 68 K CA 0.525 56.816 56.287 0.006 0.000 0.966 68 K CB -0.445 32.056 32.500 0.003 0.000 0.754 68 K HN 0.519 nan 8.250 nan 0.000 0.466 69 I N 0.471 121.049 120.570 0.012 0.000 2.277 69 I HA -0.168 3.854 4.170 -0.247 0.000 0.243 69 I C 2.307 178.428 176.117 0.007 0.000 1.094 69 I CA 0.841 62.147 61.300 0.010 0.000 1.393 69 I CB -0.427 37.573 38.000 -0.000 0.000 1.078 69 I HN -0.034 nan 8.210 nan 0.000 0.417 70 A N 1.376 124.198 122.820 0.005 0.000 1.986 70 A HA -0.264 3.908 4.320 -0.247 0.000 0.220 70 A C 1.662 179.249 177.584 0.004 0.000 1.171 70 A CA 2.428 54.467 52.037 0.003 0.000 0.640 70 A CB -0.648 18.353 19.000 0.002 0.000 0.811 70 A HN 0.643 nan 8.150 nan 0.000 0.451 71 D N -3.636 116.768 120.400 0.006 0.000 2.395 71 D HA 0.348 4.840 4.640 -0.247 0.000 0.213 71 D C 0.990 177.296 176.300 0.010 0.000 1.110 71 D CA 0.770 54.774 54.000 0.007 0.000 0.835 71 D CB -0.318 40.485 40.800 0.006 0.000 0.965 71 D HN 0.794 nan 8.370 nan 0.000 0.505 72 G N -0.457 108.350 108.800 0.012 0.000 2.175 72 G HA2 -0.334 3.478 3.960 -0.247 0.000 0.244 72 G HA3 -0.334 3.478 3.960 -0.247 0.000 0.244 72 G C 1.135 176.049 174.900 0.023 0.000 0.982 72 G CA 0.533 45.642 45.100 0.015 0.000 0.641 72 G HN 0.341 nan 8.290 nan 0.000 0.527 73 T N -0.540 114.029 114.554 0.025 0.000 2.737 73 T HA 0.290 4.492 4.350 -0.247 0.000 0.265 73 T C 1.312 176.043 174.700 0.050 0.000 1.038 73 T CA 1.851 63.971 62.100 0.032 0.000 1.144 73 T CB -0.087 68.796 68.868 0.025 0.000 0.866 73 T HN 1.531 nan 8.240 nan 0.000 0.434 74 V N -1.301 118.645 119.914 0.053 0.000 3.130 74 V HA 0.714 4.686 4.120 -0.247 0.000 0.310 74 V C -1.101 175.031 176.094 0.064 0.000 1.158 74 V CA -1.674 60.676 62.300 0.084 0.000 1.029 74 V CB 2.372 34.254 31.823 0.097 0.000 1.057 74 V HN 0.036 nan 8.190 nan 0.000 0.436 75 R N 0.385 120.931 120.500 0.075 0.000 2.720 75 R HA 0.559 4.751 4.340 -0.247 0.000 0.272 75 R C 0.868 177.191 176.300 0.037 0.000 0.991 75 R CA -0.964 55.160 56.100 0.041 0.000 1.010 75 R CB 1.464 31.784 30.300 0.033 0.000 1.141 75 R HN 0.831 nan 8.270 nan 0.000 0.494 76 R N 1.662 122.149 120.500 -0.022 0.000 2.103 76 R HA -0.204 3.988 4.340 -0.247 0.000 0.242 76 R C 1.000 177.303 176.300 0.004 0.000 1.142 76 R CA 2.016 58.060 56.100 -0.093 0.000 0.960 76 R CB -0.206 29.980 30.300 -0.189 0.000 0.858 76 R HN 0.643 nan 8.270 nan 0.000 0.439 77 E N 0.136 120.367 120.200 0.051 0.000 2.204 77 E HA -0.126 4.076 4.350 -0.247 0.000 0.195 77 E C 0.923 177.585 176.600 0.104 0.000 0.990 77 E CA 1.481 57.932 56.400 0.086 0.000 0.821 77 E CB -0.040 29.685 29.700 0.043 0.000 0.750 77 E HN 0.424 nan 8.360 nan 0.000 0.477 78 D N -0.280 120.192 120.400 0.120 0.000 2.349 78 D HA 0.080 4.572 4.640 -0.247 0.000 0.214 78 D C 0.278 176.767 176.300 0.315 0.000 1.063 78 D CA -0.061 54.039 54.000 0.166 0.000 0.847 78 D CB 0.148 41.038 40.800 0.151 0.000 0.933 78 D HN 0.238 nan 8.370 nan 0.000 0.513 79 I N -1.268 119.475 120.570 0.289 0.000 2.392 79 I HA 0.390 4.412 4.170 -0.247 0.000 0.295 79 I C -1.095 175.259 176.117 0.395 0.000 0.985 79 I CA -0.827 60.710 61.300 0.396 0.000 1.221 79 I CB 1.146 39.354 38.000 0.346 0.000 1.366 79 I HN -0.290 nan 8.210 nan 0.000 0.467 80 F N 8.094 128.257 119.950 0.354 0.000 2.332 80 F HA 0.443 4.823 4.527 -0.246 0.000 0.368 80 F C -1.336 174.698 175.800 0.390 0.000 1.110 80 F CA -0.602 57.558 58.000 0.268 0.000 1.087 80 F CB 0.598 39.656 39.000 0.097 0.000 1.235 80 F HN 0.603 nan 8.300 nan 0.000 0.470 81 Y N 5.105 125.505 120.300 0.168 0.000 2.331 81 Y HA 0.460 4.871 4.550 -0.231 0.000 0.338 81 Y C -0.501 175.514 175.900 0.191 0.000 0.992 81 Y CA -0.435 57.852 58.100 0.312 0.000 1.121 81 Y CB 1.205 39.874 38.460 0.350 0.000 1.184 81 Y HN 0.466 nan 8.280 nan 0.000 0.469 82 T N 5.032 119.407 114.554 -0.298 0.000 2.794 82 T HA 0.413 4.615 4.350 -0.247 0.000 0.280 82 T C -0.669 173.812 174.700 -0.365 0.000 0.987 82 T CA -0.554 61.464 62.100 -0.136 0.000 0.993 82 T CB 1.328 70.272 68.868 0.127 0.000 0.939 82 T HN 0.616 nan 8.240 nan 0.000 0.449 83 S N 2.229 117.936 115.700 0.012 0.000 2.759 83 S HA 0.768 5.090 4.470 -0.247 0.000 0.310 83 S C -1.373 173.255 174.600 0.047 0.000 1.123 83 S CA -0.856 57.410 58.200 0.109 0.000 0.959 83 S CB 0.889 64.334 63.200 0.408 0.000 1.172 83 S HN 0.621 nan 8.310 nan 0.000 0.539 84 K N 1.062 121.411 120.400 -0.086 0.000 2.535 84 K HA 0.413 4.585 4.320 -0.247 0.000 0.251 84 K C -1.637 174.813 176.600 -0.250 0.000 0.942 84 K CA -0.674 55.410 56.287 -0.338 0.000 0.798 84 K CB 2.087 34.366 32.500 -0.369 0.000 1.267 84 K HN 0.397 nan 8.250 nan 0.000 0.434 85 V N 4.279 123.896 119.914 -0.494 0.000 2.508 85 V HA 0.173 4.145 4.120 -0.247 0.000 0.281 85 V C -0.224 175.955 176.094 0.141 0.000 1.041 85 V CA -0.325 61.915 62.300 -0.100 0.000 1.016 85 V CB 0.244 31.994 31.823 -0.121 0.000 0.984 85 V HN 0.758 nan 8.190 nan 0.000 0.478 86 W N 6.396 127.705 121.300 0.015 0.000 2.215 86 W HA 0.163 4.679 4.660 -0.240 0.000 0.342 86 W C 1.159 177.688 176.519 0.016 0.000 1.237 86 W CA -0.689 56.665 57.345 0.016 0.000 1.283 86 W CB 1.306 30.751 29.460 -0.025 0.000 1.131 86 W HN 0.771 nan 8.180 nan 0.000 0.606 87 C N 1.506 120.153 119.300 -1.089 0.000 2.397 87 C HA -0.265 4.047 4.460 -0.247 0.000 0.282 87 C C 2.536 177.270 174.990 -0.427 0.000 1.252 87 C CA 2.111 60.626 59.018 -0.839 0.000 1.811 87 C CB -2.024 25.024 27.740 -1.155 0.000 2.027 87 C HN 0.754 nan 8.230 nan 0.000 0.503 88 T N -3.070 111.311 114.554 -0.288 0.000 3.113 88 T HA 0.014 4.216 4.350 -0.247 0.000 0.256 88 T C 1.146 175.821 174.700 -0.041 0.000 1.131 88 T CA 1.186 63.251 62.100 -0.058 0.000 1.074 88 T CB -0.128 68.811 68.868 0.118 0.000 0.944 88 T HN 0.430 nan 8.240 nan 0.000 0.516 89 S N 0.326 116.018 115.700 -0.014 0.000 2.855 89 S HA 0.434 4.756 4.470 -0.247 0.000 0.249 89 S C 1.257 175.881 174.600 0.039 0.000 1.033 89 S CA -0.457 57.765 58.200 0.036 0.000 1.038 89 S CB -0.046 63.221 63.200 0.112 0.000 0.960 89 S HN 0.358 nan 8.310 nan 0.000 0.548 90 L N 0.679 121.888 121.223 -0.023 0.000 2.362 90 L HA 0.028 4.220 4.340 -0.247 0.000 0.219 90 L C 0.680 177.635 176.870 0.142 0.000 1.134 90 L CA 0.828 55.693 54.840 0.041 0.000 0.807 90 L CB -0.495 41.568 42.059 0.006 0.000 0.927 90 L HN 0.437 nan 8.230 nan 0.000 0.447 91 H N 0.663 119.770 119.070 0.063 0.000 2.964 91 H HA -0.030 4.379 4.556 -0.246 0.000 0.328 91 H C -1.321 174.046 175.328 0.066 0.000 1.030 91 H CA -1.488 54.597 56.048 0.062 0.000 1.445 91 H CB 0.806 30.602 29.762 0.056 0.000 1.449 91 H HN -0.102 nan 8.280 nan 0.000 0.581 92 P HA -0.264 nan 4.420 nan 0.000 0.217 92 P C 1.370 178.730 177.300 0.101 0.000 1.151 92 P CA 1.439 64.608 63.100 0.114 0.000 0.849 92 P CB 0.198 31.944 31.700 0.076 0.000 0.787 93 E N -0.208 120.052 120.200 0.100 0.000 2.511 93 E HA -0.067 4.135 4.350 -0.247 0.000 0.196 93 E C 1.405 178.063 176.600 0.096 0.000 1.066 93 E CA 0.730 57.179 56.400 0.081 0.000 0.871 93 E CB -0.734 29.003 29.700 0.061 0.000 0.863 93 E HN 0.316 nan 8.360 nan 0.000 0.520 94 L N 0.054 121.353 121.223 0.126 0.000 2.672 94 L HA 0.130 4.322 4.340 -0.247 0.000 0.236 94 L C 2.210 179.152 176.870 0.120 0.000 1.092 94 L CA -0.056 54.855 54.840 0.118 0.000 0.887 94 L CB 0.295 42.430 42.059 0.127 0.000 1.168 94 L HN -0.087 nan 8.230 nan 0.000 0.502 95 V N 0.640 120.632 119.914 0.130 0.000 2.261 95 V HA -0.282 3.689 4.120 -0.247 0.000 0.246 95 V C 2.653 178.843 176.094 0.161 0.000 1.047 95 V CA 2.101 64.501 62.300 0.166 0.000 1.015 95 V CB -0.502 31.416 31.823 0.159 0.000 0.642 95 V HN 0.452 nan 8.190 nan 0.000 0.446 96 R N 0.063 120.619 120.500 0.093 0.000 2.092 96 R HA -0.127 4.065 4.340 -0.247 0.000 0.231 96 R C 2.281 178.598 176.300 0.030 0.000 1.119 96 R CA 1.509 57.633 56.100 0.039 0.000 0.970 96 R CB -0.463 29.848 30.300 0.019 0.000 0.864 96 R HN 0.486 nan 8.270 nan 0.000 0.440 97 A N -0.060 122.791 122.820 0.051 0.000 1.908 97 A HA -0.207 3.965 4.320 -0.247 0.000 0.218 97 A C 2.175 179.792 177.584 0.054 0.000 1.181 97 A CA 2.025 54.089 52.037 0.045 0.000 0.627 97 A CB -0.878 18.155 19.000 0.055 0.000 0.818 97 A HN 0.471 nan 8.150 nan 0.000 0.445 98 S N -0.980 114.777 115.700 0.094 0.000 2.368 98 S HA -0.122 4.200 4.470 -0.247 0.000 0.224 98 S C 1.918 176.581 174.600 0.104 0.000 1.029 98 S CA 1.446 59.724 58.200 0.129 0.000 0.988 98 S CB -0.423 62.897 63.200 0.201 0.000 0.838 98 S HN 0.449 nan 8.310 nan 0.000 0.462 99 L N 2.091 123.334 121.223 0.033 0.000 2.017 99 L HA 0.029 4.221 4.340 -0.247 0.000 0.208 99 L C 2.192 178.987 176.870 -0.125 0.000 1.073 99 L CA 2.018 56.732 54.840 -0.210 0.000 0.745 99 L CB -1.109 40.647 42.059 -0.505 0.000 0.894 99 L HN 0.364 nan 8.230 nan 0.000 0.432 100 E N -0.834 119.325 120.200 -0.069 0.000 2.153 100 E HA -0.258 3.944 4.350 -0.247 0.000 0.194 100 E C 2.284 178.865 176.600 -0.031 0.000 0.988 100 E CA 0.982 57.355 56.400 -0.046 0.000 0.811 100 E CB -0.137 29.547 29.700 -0.027 0.000 0.746 100 E HN 0.434 nan 8.360 nan 0.000 0.466 101 R N 0.652 121.145 120.500 -0.011 0.000 2.081 101 R HA -0.109 4.083 4.340 -0.247 0.000 0.235 101 R C 2.398 178.685 176.300 -0.023 0.000 1.131 101 R CA 1.549 57.645 56.100 -0.006 0.000 0.960 101 R CB -0.019 30.292 30.300 0.019 0.000 0.856 101 R HN -0.027 nan 8.270 nan 0.000 0.436 102 S N 0.730 116.422 115.700 -0.014 0.000 2.356 102 S HA -0.092 4.230 4.470 -0.247 0.000 0.223 102 S C 1.832 176.375 174.600 -0.095 0.000 1.032 102 S CA 1.146 59.331 58.200 -0.026 0.000 1.005 102 S CB -0.176 63.049 63.200 0.042 0.000 0.867 102 S HN 0.277 nan 8.310 nan 0.000 0.449 103 L N 1.023 122.195 121.223 -0.085 0.000 2.042 103 L HA -0.183 4.009 4.340 -0.247 0.000 0.210 103 L C 2.777 179.593 176.870 -0.090 0.000 1.076 103 L CA 1.325 56.114 54.840 -0.086 0.000 0.749 103 L CB -0.521 41.509 42.059 -0.048 0.000 0.893 103 L HN 0.300 nan 8.230 nan 0.000 0.432 104 Q N 0.665 120.422 119.800 -0.070 0.000 2.084 104 Q HA -0.215 3.977 4.340 -0.247 0.000 0.202 104 Q C 2.100 178.039 176.000 -0.101 0.000 0.978 104 Q CA 1.768 57.531 55.803 -0.067 0.000 0.844 104 Q CB -0.006 28.705 28.738 -0.044 0.000 0.898 104 Q HN 0.281 nan 8.270 nan 0.000 0.426 105 K N -0.508 119.822 120.400 -0.118 0.000 2.063 105 K HA -0.118 4.054 4.320 -0.247 0.000 0.208 105 K C 1.942 178.397 176.600 -0.241 0.000 1.048 105 K CA 1.472 57.667 56.287 -0.154 0.000 0.928 105 K CB -0.180 32.240 32.500 -0.132 0.000 0.713 105 K HN 0.216 nan 8.250 nan 0.000 0.442 106 L N 0.739 121.755 121.223 -0.346 0.000 2.395 106 L HA -0.073 4.119 4.340 -0.247 0.000 0.218 106 L C 0.182 176.779 176.870 -0.455 0.000 1.130 106 L CA 0.396 54.849 54.840 -0.646 0.000 0.826 106 L CB -0.267 41.118 42.059 -1.124 0.000 0.941 106 L HN 0.249 nan 8.230 nan 0.000 0.451 107 Q N -0.493 119.192 119.800 -0.192 0.000 2.439 107 Q HA -0.225 3.967 4.340 -0.247 0.000 0.325 107 Q C -0.822 175.284 176.000 0.176 0.000 1.372 107 Q CA 0.377 56.165 55.803 -0.025 0.000 0.909 107 Q CB -1.393 27.332 28.738 -0.023 0.000 1.167 107 Q HN 0.180 nan 8.270 nan 0.000 0.418 108 F N -0.646 119.190 119.950 -0.190 0.000 2.556 108 F HA 0.295 4.706 4.527 -0.194 0.000 0.327 108 F C 1.342 177.039 175.800 -0.172 0.000 1.059 108 F CA -1.639 56.216 58.000 -0.242 0.000 0.953 108 F CB 1.372 40.153 39.000 -0.365 0.000 1.227 108 F HN -0.100 nan 8.300 nan 0.000 0.478 109 D N 0.236 120.620 120.400 -0.027 0.000 2.240 109 D HA -0.032 4.460 4.640 -0.247 0.000 0.206 109 D C -0.411 175.958 176.300 0.115 0.000 0.963 109 D CA 1.345 55.377 54.000 0.052 0.000 0.863 109 D CB 0.466 41.332 40.800 0.110 0.000 0.973 109 D HN 0.469 nan 8.370 nan 0.000 0.501 110 Y N -0.946 119.333 120.300 -0.034 0.000 2.597 110 Y HA 0.484 4.893 4.550 -0.234 0.000 0.340 110 Y C -0.725 175.188 175.900 0.021 0.000 1.097 110 Y CA -1.659 56.416 58.100 -0.043 0.000 1.037 110 Y CB 0.889 39.298 38.460 -0.084 0.000 1.305 110 Y HN -0.247 nan 8.280 nan 0.000 0.463 111 V N -0.991 118.988 119.914 0.108 0.000 2.834 111 V HA 0.451 4.423 4.120 -0.247 0.000 0.313 111 V C 0.044 176.249 176.094 0.186 0.000 1.060 111 V CA -0.436 61.962 62.300 0.163 0.000 0.989 111 V CB 1.918 33.899 31.823 0.263 0.000 1.041 111 V HN 1.004 nan 8.190 nan 0.000 0.459 112 D N 0.610 121.014 120.400 0.007 0.000 2.213 112 D HA 0.127 4.619 4.640 -0.247 0.000 0.205 112 D C 0.064 176.191 176.300 -0.289 0.000 0.961 112 D CA 1.202 55.028 54.000 -0.291 0.000 0.853 112 D CB 0.740 40.922 40.800 -1.030 0.000 0.967 112 D HN 0.391 nan 8.370 nan 0.000 0.496 113 L N -0.132 121.015 121.223 -0.127 0.000 2.455 113 L HA 0.390 4.582 4.340 -0.247 0.000 0.264 113 L C -2.051 174.943 176.870 0.207 0.000 0.968 113 L CA -1.002 53.885 54.840 0.079 0.000 0.827 113 L CB 2.271 44.474 42.059 0.239 0.000 1.317 113 L HN -0.213 nan 8.230 nan 0.000 0.407 114 Y N 4.838 125.152 120.300 0.024 0.000 2.346 114 Y HA 0.718 5.119 4.550 -0.249 0.000 0.332 114 Y C -1.554 174.364 175.900 0.030 0.000 0.985 114 Y CA -0.949 57.162 58.100 0.019 0.000 1.112 114 Y CB 1.558 40.021 38.460 0.006 0.000 1.170 114 Y HN 0.548 nan 8.280 nan 0.000 0.447 115 L N 6.571 127.641 121.223 -0.255 0.000 2.346 115 L HA 0.555 4.747 4.340 -0.247 0.000 0.274 115 L C -0.410 176.295 176.870 -0.275 0.000 1.007 115 L CA -1.180 53.551 54.840 -0.182 0.000 0.818 115 L CB 2.193 44.162 42.059 -0.151 0.000 1.284 115 L HN 0.528 nan 8.230 nan 0.000 0.424 116 I N 1.752 122.270 120.570 -0.086 0.000 2.581 116 I HA -0.081 3.941 4.170 -0.247 0.000 0.285 116 I C 1.348 177.493 176.117 0.047 0.000 1.129 116 I CA 0.292 61.602 61.300 0.017 0.000 1.397 116 I CB 0.335 38.455 38.000 0.200 0.000 1.399 116 I HN 0.692 nan 8.210 nan 0.000 0.537 117 H N 5.778 124.814 119.070 -0.058 0.000 2.357 117 H HA -0.018 4.389 4.556 -0.249 0.000 0.301 117 H C -0.408 174.769 175.328 -0.252 0.000 1.082 117 H CA 1.142 57.131 56.048 -0.097 0.000 1.342 117 H CB 0.406 30.216 29.762 0.079 0.000 1.389 117 H HN 0.514 nan 8.280 nan 0.000 0.511 118 Y N -1.829 118.505 120.300 0.056 0.000 2.562 118 Y HA 0.227 4.629 4.550 -0.248 0.000 0.345 118 Y C -1.841 173.968 175.900 -0.152 0.000 1.045 118 Y CA -2.574 55.454 58.100 -0.121 0.000 1.028 118 Y CB 1.964 40.133 38.460 -0.485 0.000 1.297 118 Y HN -0.037 nan 8.280 nan 0.000 0.463 119 P HA 0.002 nan 4.420 nan 0.000 0.242 119 P C -0.393 176.695 177.300 -0.354 0.000 1.197 119 P CA 1.082 63.926 63.100 -0.427 0.000 0.765 119 P CB 0.206 31.281 31.700 -1.042 0.000 0.936 120 M N 0.188 119.526 119.600 -0.436 0.000 2.205 120 M HA 0.526 4.858 4.480 -0.247 0.000 0.344 120 M C 0.129 176.182 176.300 -0.412 0.000 1.085 120 M CA -0.821 54.059 55.300 -0.700 0.000 1.001 120 M CB 2.257 34.190 32.600 -1.113 0.000 1.626 120 M HN -0.184 nan 8.290 nan 0.000 0.442 121 A N 4.737 127.468 122.820 -0.148 0.000 2.316 121 A HA 0.877 5.049 4.320 -0.247 0.000 0.284 121 A C -0.680 176.962 177.584 0.097 0.000 1.115 121 A CA -0.527 51.485 52.037 -0.042 0.000 0.812 121 A CB 0.660 19.658 19.000 -0.003 0.000 1.064 121 A HN 0.898 nan 8.150 nan 0.000 0.489 122 L N 0.709 121.939 121.223 0.012 0.000 2.309 122 L HA 0.473 4.665 4.340 -0.247 0.000 0.261 122 L C 0.452 177.336 176.870 0.022 0.000 1.021 122 L CA -1.085 53.813 54.840 0.098 0.000 0.823 122 L CB 1.714 43.828 42.059 0.091 0.000 1.366 122 L HN 0.838 nan 8.230 nan 0.000 0.423 123 K N 2.222 122.655 120.400 0.056 0.000 2.473 123 K HA 0.053 4.225 4.320 -0.247 0.000 0.277 123 K C -2.278 174.333 176.600 0.018 0.000 1.052 123 K CA -0.955 55.352 56.287 0.033 0.000 1.114 123 K CB 0.413 32.938 32.500 0.042 0.000 0.869 123 K HN 0.148 nan 8.250 nan 0.000 0.481 124 P HA 0.123 nan 4.420 nan 0.000 0.268 124 P C -0.305 177.022 177.300 0.046 0.000 1.208 124 P CA 0.025 63.133 63.100 0.014 0.000 0.777 124 P CB 0.933 32.649 31.700 0.026 0.000 0.875 125 G N 1.094 109.929 108.800 0.058 0.000 2.359 125 G HA2 -0.031 3.781 3.960 -0.247 0.000 0.314 125 G HA3 -0.031 3.781 3.960 -0.247 0.000 0.314 125 G C 0.116 175.060 174.900 0.073 0.000 1.364 125 G CA -0.507 44.630 45.100 0.062 0.000 0.978 125 G HN 0.280 nan 8.290 nan 0.000 0.615 126 E N -0.291 119.948 120.200 0.065 0.000 2.208 126 E HA -0.018 4.184 4.350 -0.247 0.000 0.193 126 E C 1.118 177.760 176.600 0.071 0.000 0.988 126 E CA 1.031 57.470 56.400 0.064 0.000 0.828 126 E CB 0.181 29.911 29.700 0.051 0.000 0.763 126 E HN 0.548 nan 8.360 nan 0.000 0.478 127 E N 1.183 121.431 120.200 0.080 0.000 2.289 127 E HA 0.029 4.231 4.350 -0.247 0.000 0.278 127 E C 0.571 177.238 176.600 0.112 0.000 1.032 127 E CA -0.039 56.420 56.400 0.098 0.000 0.854 127 E CB 0.535 30.296 29.700 0.103 0.000 1.046 127 E HN -0.203 nan 8.360 nan 0.000 0.409 128 N N 3.271 122.020 118.700 0.081 0.000 2.424 128 N HA 0.017 4.609 4.740 -0.247 0.000 0.178 128 N C -0.442 174.989 175.510 -0.132 0.000 1.060 128 N CA 0.525 53.534 53.050 -0.069 0.000 0.901 128 N CB 0.159 38.341 38.487 -0.509 0.000 0.979 128 N HN 0.463 nan 8.380 nan 0.000 0.451 129 F N 0.671 120.775 119.950 0.257 0.000 2.790 129 F HA 0.301 4.678 4.527 -0.249 0.000 0.371 129 F C -2.158 173.698 175.800 0.093 0.000 1.293 129 F CA -1.899 56.229 58.000 0.213 0.000 1.205 129 F CB 0.613 39.709 39.000 0.161 0.000 1.047 129 F HN -0.212 nan 8.300 nan 0.000 0.510 130 P HA -0.033 nan 4.420 nan 0.000 0.257 130 P C -0.262 177.068 177.300 0.049 0.000 1.162 130 P CA 0.781 63.943 63.100 0.103 0.000 0.762 130 P CB 1.152 32.898 31.700 0.075 0.000 0.753 131 V N 0.666 120.592 119.914 0.020 0.000 2.960 131 V HA 0.617 4.589 4.120 -0.247 0.000 0.315 131 V C -0.017 176.046 176.094 -0.052 0.000 1.087 131 V CA -1.195 61.083 62.300 -0.035 0.000 0.982 131 V CB 1.946 33.750 31.823 -0.031 0.000 1.039 131 V HN 0.493 nan 8.190 nan 0.000 0.437 132 D N 0.593 120.945 120.400 -0.080 0.000 2.478 132 D HA 0.220 4.712 4.640 -0.247 0.000 0.269 132 D C 0.780 177.024 176.300 -0.094 0.000 1.232 132 D CA -0.363 53.587 54.000 -0.084 0.000 1.059 132 D CB 0.408 41.154 40.800 -0.090 0.000 1.104 132 D HN 0.558 nan 8.370 nan 0.000 0.566 133 E N -1.246 118.863 120.200 -0.152 0.000 2.333 133 E HA -0.169 4.033 4.350 -0.247 0.000 0.198 133 E C 0.988 177.447 176.600 -0.236 0.000 1.007 133 E CA 0.843 57.120 56.400 -0.204 0.000 0.845 133 E CB -0.289 29.257 29.700 -0.257 0.000 0.766 133 E HN 0.548 nan 8.360 nan 0.000 0.507 134 H N -1.131 117.901 119.070 -0.063 0.000 2.539 134 H HA 0.165 4.573 4.556 -0.247 0.000 0.269 134 H C 1.131 176.415 175.328 -0.075 0.000 0.980 134 H CA 0.263 56.272 56.048 -0.066 0.000 1.152 134 H CB 0.713 30.432 29.762 -0.072 0.000 1.407 134 H HN 0.246 nan 8.280 nan 0.000 0.564 135 G N 1.159 109.963 108.800 0.007 0.000 2.137 135 G HA2 -0.297 3.515 3.960 -0.247 0.000 0.237 135 G HA3 -0.297 3.515 3.960 -0.247 0.000 0.237 135 G C -0.132 174.728 174.900 -0.067 0.000 1.002 135 G CA -0.165 44.916 45.100 -0.033 0.000 0.702 135 G HN 0.318 nan 8.290 nan 0.000 0.515 136 K N -0.047 120.305 120.400 -0.081 0.000 2.159 136 K HA 0.650 4.822 4.320 -0.247 0.000 0.266 136 K C 0.950 177.418 176.600 -0.221 0.000 0.975 136 K CA -0.866 55.324 56.287 -0.161 0.000 0.865 136 K CB 1.555 33.949 32.500 -0.177 0.000 1.087 136 K HN 0.177 nan 8.250 nan 0.000 0.446 137 L N 3.635 124.684 121.223 -0.290 0.000 2.514 137 L HA 0.034 4.226 4.340 -0.247 0.000 0.280 137 L C 0.148 176.730 176.870 -0.481 0.000 1.223 137 L CA 0.168 54.830 54.840 -0.296 0.000 0.864 137 L CB 0.115 42.021 42.059 -0.256 0.000 1.118 137 L HN 0.493 nan 8.230 nan 0.000 0.494 138 I N 3.916 124.344 120.570 -0.236 0.000 2.269 138 I HA 0.119 4.141 4.170 -0.247 0.000 0.293 138 I C -0.043 176.070 176.117 -0.006 0.000 1.106 138 I CA -0.383 60.803 61.300 -0.190 0.000 1.248 138 I CB -0.124 37.833 38.000 -0.072 0.000 1.444 138 I HN 0.267 nan 8.210 nan 0.000 0.497 139 F N 4.033 123.988 119.950 0.009 0.000 2.490 139 F HA 0.277 4.656 4.527 -0.248 0.000 0.336 139 F C 0.667 176.487 175.800 0.034 0.000 1.178 139 F CA -0.360 57.673 58.000 0.056 0.000 1.301 139 F CB 0.110 39.105 39.000 -0.008 0.000 1.175 139 F HN 0.400 nan 8.300 nan 0.000 0.593 140 D N -0.370 120.199 120.400 0.282 0.000 2.559 140 D HA 0.328 4.820 4.640 -0.247 0.000 0.250 140 D C -1.256 175.147 176.300 0.171 0.000 1.135 140 D CA -0.736 53.367 54.000 0.172 0.000 0.955 140 D CB 1.948 42.810 40.800 0.103 0.000 1.442 140 D HN 0.410 nan 8.370 nan 0.000 0.471 141 R N 1.026 121.627 120.500 0.169 0.000 2.460 141 R HA 0.664 4.856 4.340 -0.247 0.000 0.303 141 R C -1.408 175.025 176.300 0.222 0.000 0.968 141 R CA -0.766 55.422 56.100 0.146 0.000 0.889 141 R CB 1.437 31.791 30.300 0.090 0.000 1.123 141 R HN 0.264 nan 8.270 nan 0.000 0.455 142 V N 2.880 122.898 119.914 0.174 0.000 2.925 142 V HA 0.201 4.173 4.120 -0.247 0.000 0.311 142 V C -1.395 174.767 176.094 0.114 0.000 1.104 142 V CA -0.825 61.592 62.300 0.195 0.000 0.954 142 V CB 2.317 34.280 31.823 0.232 0.000 1.022 142 V HN 0.767 nan 8.190 nan 0.000 0.427 143 D N 4.356 124.816 120.400 0.100 0.000 2.352 143 D HA 0.239 4.731 4.640 -0.247 0.000 0.245 143 D C 1.087 177.453 176.300 0.110 0.000 1.224 143 D CA 0.131 54.180 54.000 0.081 0.000 0.879 143 D CB 1.043 41.879 40.800 0.061 0.000 1.057 143 D HN 0.521 nan 8.370 nan 0.000 0.491 144 L N 2.622 123.905 121.223 0.101 0.000 2.141 144 L HA -0.173 4.019 4.340 -0.247 0.000 0.209 144 L C 2.219 179.209 176.870 0.200 0.000 1.094 144 L CA 0.589 55.514 54.840 0.143 0.000 0.763 144 L CB -0.144 41.968 42.059 0.088 0.000 0.908 144 L HN 0.539 nan 8.230 nan 0.000 0.437 145 C N -0.484 118.907 119.300 0.152 0.000 2.432 145 C HA -0.072 4.240 4.460 -0.247 0.000 0.280 145 C C 2.984 178.099 174.990 0.209 0.000 1.353 145 C CA 0.735 59.861 59.018 0.181 0.000 1.766 145 C CB -0.925 26.881 27.740 0.110 0.000 1.924 145 C HN 0.602 nan 8.230 nan 0.000 0.509 146 A N 0.148 123.063 122.820 0.157 0.000 1.935 146 A HA -0.051 4.121 4.320 -0.247 0.000 0.214 146 A C 2.163 179.837 177.584 0.150 0.000 1.178 146 A CA 1.873 53.989 52.037 0.131 0.000 0.640 146 A CB -0.934 18.119 19.000 0.088 0.000 0.825 146 A HN 0.497 nan 8.150 nan 0.000 0.447 147 T N -1.002 113.661 114.554 0.182 0.000 2.699 147 T HA -0.225 3.977 4.350 -0.247 0.000 0.268 147 T C 1.628 176.463 174.700 0.225 0.000 1.036 147 T CA 1.370 63.589 62.100 0.197 0.000 1.147 147 T CB -0.374 68.626 68.868 0.219 0.000 0.862 147 T HN 0.692 nan 8.240 nan 0.000 0.446 148 W N 1.905 123.260 121.300 0.092 0.000 2.381 148 W HA -0.113 4.399 4.660 -0.246 0.000 0.301 148 W C 1.971 178.543 176.519 0.088 0.000 1.205 148 W CA 1.216 58.613 57.345 0.087 0.000 1.285 148 W CB -0.137 29.372 29.460 0.082 0.000 1.133 148 W HN 0.429 nan 8.180 nan 0.000 0.521 149 E N 0.342 120.602 120.200 0.101 0.000 2.118 149 E HA -0.208 3.994 4.350 -0.247 0.000 0.195 149 E C 2.320 178.888 176.600 -0.054 0.000 0.992 149 E CA 1.476 57.878 56.400 0.003 0.000 0.804 149 E CB -0.428 29.311 29.700 0.064 0.000 0.741 149 E HN 0.226 nan 8.360 nan 0.000 0.458 150 A N 1.003 123.813 122.820 -0.016 0.000 1.930 150 A HA -0.157 4.015 4.320 -0.247 0.000 0.217 150 A C 2.126 179.671 177.584 -0.066 0.000 1.175 150 A CA 1.057 53.088 52.037 -0.010 0.000 0.627 150 A CB -0.226 18.801 19.000 0.046 0.000 0.815 150 A HN 0.101 nan 8.150 nan 0.000 0.443 151 M N -0.218 119.279 119.600 -0.172 0.000 2.086 151 M HA -0.155 4.177 4.480 -0.247 0.000 0.261 151 M C 1.891 177.990 176.300 -0.336 0.000 1.067 151 M CA 1.585 56.710 55.300 -0.291 0.000 1.116 151 M CB -1.597 30.627 32.600 -0.627 0.000 1.348 151 M HN 0.534 nan 8.290 nan 0.000 0.407 152 E N 0.341 120.290 120.200 -0.419 0.000 2.097 152 E HA -0.233 3.969 4.350 -0.247 0.000 0.196 152 E C 2.046 178.646 176.600 -0.000 0.000 1.000 152 E CA 1.464 57.788 56.400 -0.127 0.000 0.804 152 E CB -0.197 29.459 29.700 -0.074 0.000 0.740 152 E HN 0.500 nan 8.360 nan 0.000 0.454 153 K N -0.001 120.378 120.400 -0.034 0.000 2.148 153 K HA -0.066 4.106 4.320 -0.247 0.000 0.204 153 K C 2.176 178.763 176.600 -0.022 0.000 1.050 153 K CA 0.869 57.152 56.287 -0.007 0.000 0.942 153 K CB -0.055 32.440 32.500 -0.008 0.000 0.724 153 K HN 0.162 nan 8.250 nan 0.000 0.446 154 C N 1.077 120.350 119.300 -0.045 0.000 2.429 154 C HA -0.101 4.211 4.460 -0.247 0.000 0.277 154 C C 2.543 177.487 174.990 -0.075 0.000 1.262 154 C CA 0.734 59.716 59.018 -0.060 0.000 1.733 154 C CB -0.447 27.255 27.740 -0.063 0.000 2.010 154 C HN 0.497 nan 8.230 nan 0.000 0.483 155 K N 0.705 121.048 120.400 -0.095 0.000 2.057 155 K HA -0.157 4.015 4.320 -0.247 0.000 0.206 155 K C 1.437 177.979 176.600 -0.096 0.000 1.050 155 K CA 1.730 57.932 56.287 -0.141 0.000 0.935 155 K CB -0.243 32.088 32.500 -0.282 0.000 0.715 155 K HN 0.369 nan 8.250 nan 0.000 0.439 156 D N 0.314 120.707 120.400 -0.012 0.000 2.219 156 D HA -0.084 4.408 4.640 -0.247 0.000 0.205 156 D C 1.478 177.773 176.300 -0.009 0.000 0.970 156 D CA 1.094 55.109 54.000 0.026 0.000 0.851 156 D CB 0.104 40.950 40.800 0.077 0.000 0.943 156 D HN 0.380 nan 8.370 nan 0.000 0.488 157 A N -0.288 122.518 122.820 -0.023 0.000 2.208 157 A HA 0.369 4.541 4.320 -0.247 0.000 0.209 157 A C 1.798 179.359 177.584 -0.038 0.000 1.161 157 A CA 1.116 53.137 52.037 -0.026 0.000 0.782 157 A CB -0.106 18.880 19.000 -0.025 0.000 0.816 157 A HN 0.234 nan 8.150 nan 0.000 0.477 158 G N -1.046 107.720 108.800 -0.057 0.000 2.159 158 G HA2 -0.273 3.539 3.960 -0.247 0.000 0.256 158 G HA3 -0.273 3.539 3.960 -0.247 0.000 0.256 158 G C 0.779 175.654 174.900 -0.042 0.000 0.977 158 G CA 0.525 45.582 45.100 -0.072 0.000 0.652 158 G HN 0.447 nan 8.290 nan 0.000 0.531 159 L N -0.444 120.755 121.223 -0.039 0.000 2.240 159 L HA 0.245 4.437 4.340 -0.247 0.000 0.211 159 L C 1.470 178.329 176.870 -0.019 0.000 1.106 159 L CA 1.558 56.380 54.840 -0.029 0.000 0.793 159 L CB 0.160 42.170 42.059 -0.082 0.000 0.927 159 L HN 0.361 nan 8.230 nan 0.000 0.446 160 T N -1.497 113.031 114.554 -0.044 0.000 2.916 160 T HA 0.244 4.446 4.350 -0.247 0.000 0.298 160 T C 0.589 175.254 174.700 -0.058 0.000 1.031 160 T CA -0.739 61.351 62.100 -0.017 0.000 0.993 160 T CB 1.533 70.383 68.868 -0.029 0.000 1.045 160 T HN -0.151 nan 8.240 nan 0.000 0.454 161 K N 1.925 122.295 120.400 -0.051 0.000 2.103 161 K HA 0.212 4.384 4.320 -0.247 0.000 0.204 161 K C 0.598 177.127 176.600 -0.119 0.000 1.052 161 K CA 0.660 56.875 56.287 -0.120 0.000 0.945 161 K CB -0.049 32.376 32.500 -0.125 0.000 0.722 161 K HN 0.512 nan 8.250 nan 0.000 0.443 162 S N -0.025 115.636 115.700 -0.065 0.000 2.632 162 S HA 0.671 4.993 4.470 -0.247 0.000 0.289 162 S C -0.300 174.304 174.600 0.006 0.000 1.115 162 S CA -0.950 57.228 58.200 -0.038 0.000 0.889 162 S CB 2.159 65.390 63.200 0.051 0.000 1.116 162 S HN 0.248 nan 8.310 nan 0.000 0.486 163 I N -1.659 118.928 120.570 0.027 0.000 2.769 163 I HA 1.003 5.025 4.170 -0.247 0.000 0.298 163 I C 0.005 176.282 176.117 0.267 0.000 1.128 163 I CA -0.758 60.586 61.300 0.073 0.000 1.031 163 I CB 1.811 39.695 38.000 -0.193 0.000 1.235 163 I HN 0.799 nan 8.210 nan 0.000 0.423 164 G N 3.660 112.642 108.800 0.302 0.000 2.791 164 G HA2 0.676 4.488 3.960 -0.247 0.000 0.158 164 G HA3 0.676 4.488 3.960 -0.247 0.000 0.158 164 G C -0.969 174.006 174.900 0.125 0.000 1.193 164 G CA 0.111 45.404 45.100 0.320 0.000 1.032 164 G HN 1.224 nan 8.290 nan 0.000 0.557 165 V N -2.848 116.966 119.914 -0.167 0.000 3.181 165 V HA 0.947 4.919 4.120 -0.247 0.000 0.308 165 V C -0.606 175.311 176.094 -0.295 0.000 1.214 165 V CA -0.290 61.729 62.300 -0.468 0.000 1.053 165 V CB 1.310 32.358 31.823 -1.291 0.000 1.069 165 V HN 1.519 nan 8.190 nan 0.000 0.441 166 S N 0.923 116.493 115.700 -0.216 0.000 2.541 166 S HA 0.524 4.846 4.470 -0.247 0.000 0.271 166 S C -0.209 174.502 174.600 0.184 0.000 1.133 166 S CA -0.066 58.129 58.200 -0.008 0.000 0.876 166 S CB 1.178 64.337 63.200 -0.068 0.000 1.105 166 S HN 1.332 nan 8.310 nan 0.000 0.470 167 N N 1.258 120.083 118.700 0.207 0.000 2.710 167 N HA -0.157 4.435 4.740 -0.247 0.000 0.249 167 N C -1.104 174.583 175.510 0.294 0.000 1.059 167 N CA 0.974 54.187 53.050 0.272 0.000 0.720 167 N CB -1.276 37.287 38.487 0.126 0.000 0.983 167 N HN 0.430 nan 8.380 nan 0.000 0.544 168 F N 1.333 121.281 119.950 -0.003 0.000 2.385 168 F HA 0.275 4.654 4.527 -0.247 0.000 0.336 168 F C 1.415 177.218 175.800 0.004 0.000 1.100 168 F CA -1.255 56.722 58.000 -0.039 0.000 1.116 168 F CB 0.684 39.654 39.000 -0.050 0.000 1.166 168 F HN 0.087 nan 8.300 nan 0.000 0.511 169 N N 1.550 120.296 118.700 0.077 0.000 2.447 169 N HA 0.064 4.656 4.740 -0.247 0.000 0.271 169 N C 0.893 176.434 175.510 0.052 0.000 1.226 169 N CA -0.558 52.532 53.050 0.066 0.000 0.980 169 N CB -0.147 38.325 38.487 -0.026 0.000 1.206 169 N HN 0.655 nan 8.380 nan 0.000 0.558 170 Y N -0.038 120.168 120.300 -0.157 0.000 2.062 170 Y HA -0.344 4.058 4.550 -0.247 0.000 0.276 170 Y C 2.515 178.226 175.900 -0.315 0.000 1.189 170 Y CA 2.561 60.420 58.100 -0.401 0.000 1.130 170 Y CB -0.103 37.904 38.460 -0.755 0.000 0.959 170 Y HN 0.615 nan 8.280 nan 0.000 0.499 171 R N 0.604 120.983 120.500 -0.202 0.000 2.081 171 R HA -0.213 3.979 4.340 -0.247 0.000 0.235 171 R C 2.095 178.272 176.300 -0.205 0.000 1.131 171 R CA 2.328 58.296 56.100 -0.220 0.000 0.960 171 R CB -0.498 29.757 30.300 -0.076 0.000 0.856 171 R HN 0.618 nan 8.270 nan 0.000 0.436 172 Q N 0.236 119.946 119.800 -0.150 0.000 2.119 172 Q HA -0.084 4.107 4.340 -0.247 0.000 0.201 172 Q C 2.342 178.385 176.000 0.071 0.000 0.972 172 Q CA 1.451 57.183 55.803 -0.118 0.000 0.847 172 Q CB -0.063 28.467 28.738 -0.348 0.000 0.903 172 Q HN 0.338 nan 8.270 nan 0.000 0.433 173 L N 0.606 121.888 121.223 0.098 0.000 2.046 173 L HA -0.196 3.996 4.340 -0.247 0.000 0.208 173 L C 2.414 179.259 176.870 -0.041 0.000 1.077 173 L CA 0.920 55.807 54.840 0.078 0.000 0.747 173 L CB -0.393 41.775 42.059 0.182 0.000 0.896 173 L HN 0.229 nan 8.230 nan 0.000 0.432 174 E N -0.154 119.951 120.200 -0.157 0.000 2.070 174 E HA -0.286 3.916 4.350 -0.247 0.000 0.197 174 E C 2.216 178.747 176.600 -0.115 0.000 1.004 174 E CA 1.532 57.823 56.400 -0.181 0.000 0.805 174 E CB -0.260 29.193 29.700 -0.412 0.000 0.744 174 E HN 0.474 nan 8.360 nan 0.000 0.451 175 M N 0.135 119.672 119.600 -0.105 0.000 2.089 175 M HA -0.235 4.097 4.480 -0.247 0.000 0.257 175 M C 2.109 178.369 176.300 -0.067 0.000 1.071 175 M CA 1.404 56.663 55.300 -0.067 0.000 1.096 175 M CB -0.148 32.420 32.600 -0.053 0.000 1.330 175 M HN 0.089 nan 8.290 nan 0.000 0.403 176 I N -0.087 120.419 120.570 -0.107 0.000 2.202 176 I HA -0.252 3.770 4.170 -0.247 0.000 0.242 176 I C 2.289 178.300 176.117 -0.177 0.000 1.091 176 I CA 1.593 62.760 61.300 -0.221 0.000 1.368 176 I CB -1.461 36.228 38.000 -0.518 0.000 1.058 176 I HN 0.371 nan 8.210 nan 0.000 0.410 177 L N 0.714 121.854 121.223 -0.139 0.000 2.083 177 L HA -0.188 4.004 4.340 -0.247 0.000 0.209 177 L C 1.780 178.622 176.870 -0.047 0.000 1.083 177 L CA 1.193 55.980 54.840 -0.089 0.000 0.752 177 L CB -0.581 41.441 42.059 -0.062 0.000 0.899 177 L HN 0.311 nan 8.230 nan 0.000 0.433 178 N N 0.053 118.729 118.700 -0.041 0.000 2.461 178 N HA -0.042 4.550 4.740 -0.247 0.000 0.188 178 N C 0.527 176.031 175.510 -0.011 0.000 1.134 178 N CA 0.295 53.333 53.050 -0.021 0.000 0.878 178 N CB -0.009 38.466 38.487 -0.021 0.000 0.972 178 N HN 0.279 nan 8.380 nan 0.000 0.456 179 K N 2.984 123.378 120.400 -0.011 0.000 2.447 179 K HA 0.064 4.236 4.320 -0.247 0.000 0.281 179 K C -2.265 174.348 176.600 0.022 0.000 1.031 179 K CA -1.139 55.156 56.287 0.013 0.000 1.019 179 K CB 0.567 33.088 32.500 0.034 0.000 0.918 179 K HN -0.042 nan 8.250 nan 0.000 0.476 180 P HA 0.002 nan 4.420 nan 0.000 0.264 180 P C 0.363 177.677 177.300 0.024 0.000 1.193 180 P CA 0.586 63.697 63.100 0.018 0.000 0.763 180 P CB 0.607 32.316 31.700 0.015 0.000 0.810 181 G N 1.802 110.610 108.800 0.013 0.000 2.159 181 G HA2 -0.286 3.526 3.960 -0.247 0.000 0.256 181 G HA3 -0.286 3.526 3.960 -0.247 0.000 0.256 181 G C -0.003 174.902 174.900 0.009 0.000 0.977 181 G CA -0.042 45.062 45.100 0.007 0.000 0.652 181 G HN 0.626 nan 8.290 nan 0.000 0.531 182 L N 0.495 121.735 121.223 0.029 0.000 2.667 182 L HA 0.357 4.549 4.340 -0.247 0.000 0.278 182 L C 1.511 178.371 176.870 -0.015 0.000 1.217 182 L CA 1.875 56.749 54.840 0.056 0.000 0.935 182 L CB 0.499 42.594 42.059 0.061 0.000 1.193 182 L HN 0.310 nan 8.230 nan 0.000 0.493 183 K N 3.639 123.998 120.400 -0.069 0.000 2.190 183 K HA 0.115 4.287 4.320 -0.247 0.000 0.202 183 K C -0.658 175.662 176.600 -0.466 0.000 1.045 183 K CA 0.487 56.556 56.287 -0.363 0.000 0.976 183 K CB 0.270 32.430 32.500 -0.567 0.000 0.849 183 K HN 0.589 nan 8.250 nan 0.000 0.468 184 Y N 1.315 121.725 120.300 0.183 0.000 2.373 184 Y HA 0.334 4.737 4.550 -0.245 0.000 0.336 184 Y C -0.728 175.379 175.900 0.345 0.000 0.979 184 Y CA -1.365 56.854 58.100 0.200 0.000 1.080 184 Y CB 1.452 39.997 38.460 0.141 0.000 1.190 184 Y HN -0.229 nan 8.280 nan 0.000 0.446 185 K N 3.714 124.314 120.400 0.334 0.000 2.380 185 K HA 0.183 4.355 4.320 -0.247 0.000 0.267 185 K C -2.554 174.220 176.600 0.290 0.000 0.990 185 K CA -1.534 54.869 56.287 0.194 0.000 0.946 185 K CB 0.022 32.560 32.500 0.063 0.000 0.937 185 K HN 0.291 nan 8.250 nan 0.000 0.491 186 P HA -0.081 nan 4.420 nan 0.000 0.268 186 P C 0.791 178.128 177.300 0.061 0.000 1.204 186 P CA -0.097 63.053 63.100 0.084 0.000 0.768 186 P CB 0.511 32.026 31.700 -0.310 0.000 0.842 187 V N 0.897 120.875 119.914 0.107 0.000 3.041 187 V HA 0.010 3.982 4.120 -0.247 0.000 0.260 187 V C 0.728 176.826 176.094 0.007 0.000 1.105 187 V CA 0.940 63.270 62.300 0.049 0.000 1.125 187 V CB -1.217 30.645 31.823 0.066 0.000 0.730 187 V HN 0.737 nan 8.190 nan 0.000 0.479 188 C N -0.886 118.412 119.300 -0.004 0.000 3.285 188 C HA 0.744 5.056 4.460 -0.247 0.000 0.325 188 C C -1.062 173.893 174.990 -0.059 0.000 1.304 188 C CA -0.789 58.216 59.018 -0.022 0.000 1.319 188 C CB 0.930 28.675 27.740 0.008 0.000 1.640 188 C HN 0.391 nan 8.230 nan 0.000 0.477 189 N N 1.391 120.067 118.700 -0.041 0.000 2.483 189 N HA 0.343 4.935 4.740 -0.247 0.000 0.267 189 N C -1.066 174.450 175.510 0.011 0.000 0.998 189 N CA 0.093 53.118 53.050 -0.040 0.000 0.918 189 N CB 1.653 40.140 38.487 -0.000 0.000 1.215 189 N HN 0.922 nan 8.380 nan 0.000 0.500 190 Q N 3.043 122.859 119.800 0.026 0.000 2.314 190 Q HA 0.511 4.703 4.340 -0.247 0.000 0.257 190 Q C -0.760 175.332 176.000 0.152 0.000 0.975 190 Q CA -0.512 55.346 55.803 0.091 0.000 0.933 190 Q CB 0.576 29.373 28.738 0.099 0.000 1.195 190 Q HN 0.502 nan 8.270 nan 0.000 0.426 191 V N 0.275 120.222 119.914 0.055 0.000 3.188 191 V HA 0.496 4.468 4.120 -0.247 0.000 0.305 191 V C -0.700 174.989 176.094 -0.676 0.000 1.232 191 V CA -1.251 60.983 62.300 -0.110 0.000 1.043 191 V CB 1.729 33.540 31.823 -0.020 0.000 1.068 191 V HN 0.853 nan 8.190 nan 0.000 0.439 192 E N 0.368 119.916 120.200 -1.088 0.000 2.414 192 E HA 0.404 4.606 4.350 -0.247 0.000 0.263 192 E C -1.037 175.311 176.600 -0.420 0.000 1.000 192 E CA 0.020 55.830 56.400 -0.983 0.000 0.914 192 E CB 0.894 30.259 29.700 -0.558 0.000 0.948 192 E HN 0.981 nan 8.360 nan 0.000 0.444 193 C N 6.769 125.910 119.300 -0.264 0.000 2.947 193 C HA 0.421 4.733 4.460 -0.247 0.000 0.401 193 C C -1.097 173.859 174.990 -0.057 0.000 1.019 193 C CA -0.425 58.464 59.018 -0.215 0.000 1.230 193 C CB 0.304 27.958 27.740 -0.143 0.000 1.644 193 C HN 0.976 nan 8.230 nan 0.000 0.523 194 H N 2.606 121.714 119.070 0.062 0.000 3.393 194 H HA 0.510 4.918 4.556 -0.247 0.000 0.302 194 H C -2.511 172.899 175.328 0.138 0.000 1.650 194 H CA -0.942 55.161 56.048 0.092 0.000 1.208 194 H CB -0.408 29.388 29.762 0.058 0.000 1.770 194 H HN 0.139 nan 8.280 nan 0.000 0.662 195 P HA -0.154 nan 4.420 nan 0.000 0.215 195 P C 1.257 178.677 177.300 0.200 0.000 1.157 195 P CA 1.661 64.760 63.100 -0.002 0.000 0.874 195 P CB -0.073 31.512 31.700 -0.192 0.000 0.790 196 Y N -1.555 118.929 120.300 0.306 0.000 2.373 196 Y HA 0.135 4.538 4.550 -0.247 0.000 0.293 196 Y C 1.397 177.296 175.900 -0.003 0.000 1.129 196 Y CA 0.199 58.415 58.100 0.195 0.000 1.226 196 Y CB -0.668 37.981 38.460 0.316 0.000 1.000 196 Y HN -0.106 nan 8.280 nan 0.000 0.549 197 L N 1.598 122.762 121.223 -0.099 0.000 2.470 197 L HA 0.295 4.487 4.340 -0.247 0.000 0.253 197 L C 0.381 177.113 176.870 -0.229 0.000 1.163 197 L CA -0.222 54.474 54.840 -0.239 0.000 0.932 197 L CB 0.093 41.929 42.059 -0.372 0.000 1.213 197 L HN 0.014 nan 8.230 nan 0.000 0.485 198 N N 0.763 119.419 118.700 -0.072 0.000 2.398 198 N HA -0.047 4.545 4.740 -0.247 0.000 0.188 198 N C 0.189 175.672 175.510 -0.045 0.000 1.122 198 N CA 0.161 53.208 53.050 -0.004 0.000 0.866 198 N CB -0.012 38.552 38.487 0.128 0.000 0.970 198 N HN 0.556 nan 8.380 nan 0.000 0.462 199 Q N -1.514 118.242 119.800 -0.073 0.000 2.461 199 Q HA -0.263 3.929 4.340 -0.247 0.000 0.264 199 Q C 0.641 176.597 176.000 -0.073 0.000 1.085 199 Q CA 0.943 56.705 55.803 -0.068 0.000 1.006 199 Q CB -2.102 26.596 28.738 -0.067 0.000 1.437 199 Q HN 0.492 nan 8.270 nan 0.000 0.514 200 M N 0.393 119.946 119.600 -0.079 0.000 2.106 200 M HA -0.181 4.151 4.480 -0.247 0.000 0.259 200 M C 1.869 178.085 176.300 -0.140 0.000 1.068 200 M CA 2.180 57.426 55.300 -0.090 0.000 1.100 200 M CB 0.010 32.568 32.600 -0.070 0.000 1.351 200 M HN 0.228 nan 8.290 nan 0.000 0.404 201 K N -0.960 119.290 120.400 -0.251 0.000 2.062 201 K HA -0.110 4.062 4.320 -0.247 0.000 0.205 201 K C 1.880 178.243 176.600 -0.395 0.000 1.051 201 K CA 1.230 57.216 56.287 -0.502 0.000 0.941 201 K CB -0.513 31.373 32.500 -1.024 0.000 0.719 201 K HN 0.248 nan 8.250 nan 0.000 0.440 202 L N 1.575 122.692 121.223 -0.177 0.000 2.046 202 L HA -0.147 4.045 4.340 -0.247 0.000 0.208 202 L C 2.096 179.059 176.870 0.156 0.000 1.077 202 L CA 1.280 56.210 54.840 0.150 0.000 0.747 202 L CB -0.504 41.671 42.059 0.194 0.000 0.896 202 L HN 0.090 nan 8.230 nan 0.000 0.432 203 L N -0.409 120.836 121.223 0.038 0.000 1.976 203 L HA -0.219 3.973 4.340 -0.247 0.000 0.209 203 L C 2.308 179.187 176.870 0.015 0.000 1.071 203 L CA 2.242 57.089 54.840 0.011 0.000 0.746 203 L CB -1.137 40.898 42.059 -0.041 0.000 0.890 203 L HN 0.416 nan 8.230 nan 0.000 0.432 204 D N -0.916 119.484 120.400 0.000 0.000 2.126 204 D HA -0.333 4.159 4.640 -0.247 0.000 0.190 204 D C 2.153 178.498 176.300 0.075 0.000 1.001 204 D CA 1.908 55.915 54.000 0.011 0.000 0.841 204 D CB -0.366 40.424 40.800 -0.016 0.000 0.949 204 D HN 0.424 nan 8.370 nan 0.000 0.446 205 F N 0.990 120.955 119.950 0.025 0.000 2.102 205 F HA -0.209 4.170 4.527 -0.247 0.000 0.298 205 F C 2.579 178.424 175.800 0.075 0.000 1.105 205 F CA 1.405 59.473 58.000 0.113 0.000 1.239 205 F CB -0.686 38.486 39.000 0.286 0.000 0.991 205 F HN 0.099 nan 8.300 nan 0.000 0.474 206 C N 1.107 120.375 119.300 -0.053 0.000 2.413 206 C HA -0.189 4.123 4.460 -0.247 0.000 0.276 206 C C 2.725 177.588 174.990 -0.211 0.000 1.236 206 C CA 1.457 60.371 59.018 -0.173 0.000 1.735 206 C CB -1.145 26.588 27.740 -0.011 0.000 2.031 206 C HN 0.463 nan 8.230 nan 0.000 0.474 207 K N 1.446 121.768 120.400 -0.130 0.000 2.063 207 K HA -0.161 4.011 4.320 -0.247 0.000 0.208 207 K C 2.183 178.701 176.600 -0.136 0.000 1.048 207 K CA 1.935 58.156 56.287 -0.111 0.000 0.928 207 K CB -0.399 32.058 32.500 -0.072 0.000 0.713 207 K HN 0.660 nan 8.250 nan 0.000 0.442 208 S N 1.004 116.607 115.700 -0.163 0.000 2.419 208 S HA -0.088 4.234 4.470 -0.247 0.000 0.233 208 S C 1.452 175.931 174.600 -0.202 0.000 1.016 208 S CA 0.999 59.109 58.200 -0.151 0.000 0.974 208 S CB 0.002 63.140 63.200 -0.104 0.000 0.786 208 S HN 0.101 nan 8.310 nan 0.000 0.492 209 K N 1.003 121.213 120.400 -0.317 0.000 2.372 209 K HA 0.180 4.352 4.320 -0.247 0.000 0.200 209 K C -0.340 176.150 176.600 -0.184 0.000 1.022 209 K CA 0.307 56.422 56.287 -0.287 0.000 1.125 209 K CB -0.132 32.089 32.500 -0.465 0.000 0.855 209 K HN 0.388 nan 8.250 nan 0.000 0.524 210 D N 0.781 121.092 120.400 -0.149 0.000 2.907 210 D HA -0.188 4.304 4.640 -0.247 0.000 0.226 210 D C -0.323 175.920 176.300 -0.096 0.000 1.141 210 D CA 0.657 54.595 54.000 -0.102 0.000 0.779 210 D CB -1.656 39.099 40.800 -0.074 0.000 1.095 210 D HN 0.308 nan 8.370 nan 0.000 0.430 211 I N 0.865 121.364 120.570 -0.120 0.000 2.339 211 I HA 0.191 4.213 4.170 -0.247 0.000 0.290 211 I C 0.732 176.805 176.117 -0.073 0.000 0.994 211 I CA -0.912 60.331 61.300 -0.095 0.000 1.191 211 I CB 1.883 39.812 38.000 -0.118 0.000 1.343 211 I HN -0.299 nan 8.210 nan 0.000 0.458 212 V N 7.278 127.160 119.914 -0.054 0.000 2.508 212 V HA 0.101 4.073 4.120 -0.247 0.000 0.281 212 V C 0.239 176.315 176.094 -0.030 0.000 1.041 212 V CA -0.326 61.947 62.300 -0.045 0.000 1.016 212 V CB 1.384 33.180 31.823 -0.044 0.000 0.984 212 V HN 0.498 nan 8.190 nan 0.000 0.478 213 L N 6.720 127.926 121.223 -0.028 0.000 2.313 213 L HA 0.416 4.608 4.340 -0.247 0.000 0.282 213 L C -0.433 176.429 176.870 -0.012 0.000 1.092 213 L CA -0.045 54.785 54.840 -0.016 0.000 0.831 213 L CB 1.036 43.083 42.059 -0.020 0.000 1.159 213 L HN 0.452 nan 8.230 nan 0.000 0.442 214 V N 5.318 125.238 119.914 0.010 0.000 2.398 214 V HA 0.595 4.567 4.120 -0.247 0.000 0.286 214 V C 0.351 176.465 176.094 0.033 0.000 1.026 214 V CA -0.535 61.786 62.300 0.034 0.000 0.868 214 V CB 1.280 33.147 31.823 0.073 0.000 0.982 214 V HN 0.870 nan 8.190 nan 0.000 0.443 215 A N 5.411 128.243 122.820 0.020 0.000 2.292 215 A HA 0.829 5.001 4.320 -0.247 0.000 0.319 215 A C -0.758 176.869 177.584 0.071 0.000 1.206 215 A CA -0.495 51.533 52.037 -0.014 0.000 0.835 215 A CB 0.554 19.533 19.000 -0.034 0.000 1.164 215 A HN 0.971 nan 8.150 nan 0.000 0.505 216 Y N -0.345 119.982 120.300 0.045 0.000 2.602 216 Y HA 0.667 5.071 4.550 -0.244 0.000 0.330 216 Y C 0.977 176.940 175.900 0.105 0.000 1.114 216 Y CA -0.757 57.373 58.100 0.049 0.000 1.182 216 Y CB 0.944 39.431 38.460 0.046 0.000 1.305 216 Y HN 1.508 nan 8.280 nan 0.000 0.502 217 G N 0.255 109.260 108.800 0.341 0.000 2.160 217 G HA2 -0.298 3.514 3.960 -0.247 0.000 0.251 217 G HA3 -0.298 3.514 3.960 -0.247 0.000 0.251 217 G C 0.488 175.479 174.900 0.152 0.000 1.008 217 G CA 0.428 45.669 45.100 0.234 0.000 0.724 217 G HN 0.768 nan 8.290 nan 0.000 0.514 218 V N -0.245 119.730 119.914 0.102 0.000 2.490 218 V HA -0.065 3.907 4.120 -0.247 0.000 0.250 218 V C 2.312 178.408 176.094 0.005 0.000 1.061 218 V CA 2.194 64.543 62.300 0.081 0.000 1.064 218 V CB -0.150 31.699 31.823 0.043 0.000 0.670 218 V HN 0.536 nan 8.190 nan 0.000 0.461 219 L N -0.356 120.824 121.223 -0.072 0.000 2.965 219 L HA 0.473 4.665 4.340 -0.247 0.000 0.254 219 L C 1.358 178.072 176.870 -0.260 0.000 1.220 219 L CA 0.624 55.381 54.840 -0.139 0.000 1.023 219 L CB 0.286 42.280 42.059 -0.108 0.000 1.355 219 L HN 0.433 nan 8.230 nan 0.000 0.545 220 G N 0.525 109.101 108.800 -0.374 0.000 2.159 220 G HA2 -0.279 3.533 3.960 -0.247 0.000 0.227 220 G HA3 -0.279 3.533 3.960 -0.247 0.000 0.227 220 G C 0.319 174.747 174.900 -0.785 0.000 0.986 220 G CA 0.463 45.122 45.100 -0.735 0.000 0.651 220 G HN 0.644 nan 8.290 nan 0.000 0.523 221 T N -3.943 110.389 114.554 -0.369 0.000 0.541 221 T HA -0.221 3.981 4.350 -0.247 0.000 0.774 221 T C 0.596 175.081 174.700 -0.360 0.000 0.992 221 T CA 1.307 63.260 62.100 -0.246 0.000 4.077 221 T CB -0.885 67.922 68.868 -0.101 0.000 2.303 221 T HN 1.006 nan 8.240 nan 0.000 0.398 222 Q N 0.720 120.209 119.800 -0.519 0.000 2.482 222 Q HA 0.154 4.346 4.340 -0.247 0.000 0.209 222 Q C 1.092 176.717 176.000 -0.625 0.000 0.961 222 Q CA 0.600 56.009 55.803 -0.657 0.000 0.945 222 Q CB -0.102 28.114 28.738 -0.871 0.000 1.012 222 Q HN 0.659 nan 8.270 nan 0.000 0.515 223 R N -0.043 120.167 120.500 -0.483 0.000 3.423 223 R HA -0.170 4.022 4.340 -0.247 0.000 0.271 223 R C -1.255 174.997 176.300 -0.080 0.000 1.093 223 R CA 0.097 56.083 56.100 -0.191 0.000 0.730 223 R CB -2.428 27.786 30.300 -0.143 0.000 1.190 223 R HN 0.272 nan 8.270 nan 0.000 0.437 224 Y N -0.592 119.755 120.300 0.079 0.000 2.650 224 Y HA 0.040 4.442 4.550 -0.248 0.000 0.331 224 Y C -1.076 174.943 175.900 0.198 0.000 1.165 224 Y CA -2.189 55.984 58.100 0.122 0.000 1.473 224 Y CB 0.150 38.688 38.460 0.129 0.000 1.224 224 Y HN 0.013 nan 8.280 nan 0.000 0.533 225 P HA -0.025 nan 4.420 nan 0.000 0.225 225 P C -1.214 176.186 177.300 0.166 0.000 1.156 225 P CA 0.747 63.952 63.100 0.175 0.000 0.787 225 P CB -0.307 31.458 31.700 0.108 0.000 0.802 226 P HA -0.142 nan 4.420 nan 0.000 0.216 226 P C 0.522 177.823 177.300 0.001 0.000 1.150 226 P CA 1.476 64.605 63.100 0.049 0.000 0.843 226 P CB -0.260 31.489 31.700 0.082 0.000 0.787 227 W N -2.569 118.831 121.300 0.167 0.000 2.865 227 W HA 0.236 4.749 4.660 -0.245 0.000 0.300 227 W C -0.292 176.377 176.519 0.249 0.000 1.096 227 W CA 0.158 57.635 57.345 0.219 0.000 1.524 227 W CB 0.439 30.047 29.460 0.246 0.000 0.991 227 W HN -0.448 nan 8.180 nan 0.000 0.571 228 V N 2.068 122.239 119.914 0.429 0.000 2.378 228 V HA 0.112 4.084 4.120 -0.247 0.000 0.288 228 V C -0.356 175.884 176.094 0.242 0.000 1.016 228 V CA -0.965 61.545 62.300 0.350 0.000 0.840 228 V CB 1.149 33.157 31.823 0.308 0.000 0.994 228 V HN -0.153 nan 8.190 nan 0.000 0.431 229 D N 4.651 125.184 120.400 0.222 0.000 2.554 229 D HA -0.071 4.421 4.640 -0.247 0.000 0.251 229 D C 1.204 177.593 176.300 0.147 0.000 1.213 229 D CA 0.466 54.560 54.000 0.157 0.000 0.900 229 D CB 1.024 41.906 40.800 0.137 0.000 1.135 229 D HN 0.481 nan 8.370 nan 0.000 0.522 230 Q N 3.129 122.994 119.800 0.110 0.000 2.488 230 Q HA -0.053 4.139 4.340 -0.247 0.000 0.211 230 Q C 0.508 176.557 176.000 0.081 0.000 0.967 230 Q CA 0.519 56.375 55.803 0.090 0.000 0.926 230 Q CB 0.061 28.838 28.738 0.065 0.000 0.992 230 Q HN 0.570 nan 8.270 nan 0.000 0.506 231 N N 0.673 119.423 118.700 0.083 0.000 2.353 231 N HA -0.024 4.568 4.740 -0.247 0.000 0.185 231 N C 0.279 175.840 175.510 0.086 0.000 1.098 231 N CA 0.126 53.218 53.050 0.070 0.000 0.872 231 N CB 0.335 38.853 38.487 0.052 0.000 0.970 231 N HN 0.134 nan 8.380 nan 0.000 0.467 232 S N 2.191 117.966 115.700 0.126 0.000 2.563 232 S HA 0.179 4.501 4.470 -0.247 0.000 0.284 232 S C -2.279 172.440 174.600 0.198 0.000 1.331 232 S CA -1.014 57.281 58.200 0.160 0.000 1.047 232 S CB 0.416 63.770 63.200 0.258 0.000 0.859 232 S HN 0.074 nan 8.310 nan 0.000 0.514 233 P HA 0.174 nan 4.420 nan 0.000 0.272 233 P C -0.681 176.794 177.300 0.291 0.000 1.223 233 P CA -0.537 62.690 63.100 0.212 0.000 0.784 233 P CB 0.401 32.224 31.700 0.205 0.000 0.923 234 V N 4.483 124.495 119.914 0.163 0.000 2.427 234 V HA -0.047 3.925 4.120 -0.247 0.000 0.268 234 V C 1.972 178.095 176.094 0.049 0.000 1.046 234 V CA -0.056 62.282 62.300 0.064 0.000 0.970 234 V CB 0.358 32.185 31.823 0.006 0.000 1.001 234 V HN 0.537 nan 8.190 nan 0.000 0.476 235 L N 5.906 127.107 121.223 -0.037 0.000 2.013 235 L HA -0.150 4.042 4.340 -0.247 0.000 0.212 235 L C 1.851 178.603 176.870 -0.198 0.000 1.073 235 L CA 2.062 56.781 54.840 -0.202 0.000 0.753 235 L CB -0.300 41.544 42.059 -0.359 0.000 0.890 235 L HN 0.616 nan 8.230 nan 0.000 0.432 236 L N -0.450 120.683 121.223 -0.150 0.000 2.633 236 L HA -0.095 4.097 4.340 -0.247 0.000 0.235 236 L C 1.074 177.904 176.870 -0.066 0.000 1.163 236 L CA 0.367 55.140 54.840 -0.112 0.000 0.859 236 L CB -0.694 41.304 42.059 -0.101 0.000 0.973 236 L HN 0.330 nan 8.230 nan 0.000 0.451 237 D N -0.499 119.877 120.400 -0.040 0.000 2.349 237 D HA -0.024 4.468 4.640 -0.247 0.000 0.214 237 D C 0.746 177.054 176.300 0.013 0.000 1.063 237 D CA 0.183 54.179 54.000 -0.007 0.000 0.847 237 D CB 0.145 40.953 40.800 0.013 0.000 0.933 237 D HN 0.136 nan 8.370 nan 0.000 0.513 238 E N 1.991 122.193 120.200 0.003 0.000 2.498 238 E HA -0.034 4.168 4.350 -0.247 0.000 0.252 238 E C -1.743 174.867 176.600 0.018 0.000 1.025 238 E CA -1.004 55.418 56.400 0.037 0.000 0.938 238 E CB 1.130 30.818 29.700 -0.019 0.000 0.947 238 E HN -0.042 nan 8.360 nan 0.000 0.478 239 P HA -0.169 nan 4.420 nan 0.000 0.218 239 P C 1.063 178.372 177.300 0.015 0.000 1.148 239 P CA 0.640 63.753 63.100 0.021 0.000 0.822 239 P CB 0.214 31.930 31.700 0.026 0.000 0.784 240 V N -0.672 119.253 119.914 0.019 0.000 2.407 240 V HA -0.203 3.769 4.120 -0.247 0.000 0.248 240 V C 2.346 178.437 176.094 -0.006 0.000 1.055 240 V CA 1.527 63.833 62.300 0.010 0.000 1.049 240 V CB -1.027 30.804 31.823 0.013 0.000 0.662 240 V HN 0.097 nan 8.190 nan 0.000 0.455 241 L N 0.014 121.221 121.223 -0.027 0.000 2.109 241 L HA -0.002 4.190 4.340 -0.247 0.000 0.207 241 L C 2.610 179.467 176.870 -0.021 0.000 1.086 241 L CA 1.527 56.341 54.840 -0.042 0.000 0.760 241 L CB -1.041 40.970 42.059 -0.080 0.000 0.910 241 L HN 0.450 nan 8.230 nan 0.000 0.437 242 G N -0.222 108.568 108.800 -0.016 0.000 2.402 242 G HA2 -0.269 3.543 3.960 -0.247 0.000 0.216 242 G HA3 -0.269 3.543 3.960 -0.247 0.000 0.216 242 G C 1.841 176.741 174.900 0.001 0.000 1.162 242 G CA 0.975 46.069 45.100 -0.010 0.000 0.777 242 G HN 0.475 nan 8.290 nan 0.000 0.539 243 S N -0.060 115.645 115.700 0.008 0.000 2.387 243 S HA -0.012 4.310 4.470 -0.247 0.000 0.226 243 S C 2.375 176.996 174.600 0.035 0.000 1.026 243 S CA 1.418 59.627 58.200 0.015 0.000 0.972 243 S CB -0.311 62.898 63.200 0.014 0.000 0.814 243 S HN 0.290 nan 8.310 nan 0.000 0.477 244 M N 1.399 121.031 119.600 0.053 0.000 2.175 244 M HA 0.043 4.375 4.480 -0.247 0.000 0.264 244 M C 2.356 178.747 176.300 0.151 0.000 1.063 244 M CA 1.473 56.849 55.300 0.125 0.000 1.119 244 M CB -0.514 32.150 32.600 0.106 0.000 1.377 244 M HN 0.541 nan 8.290 nan 0.000 0.415 245 A N 0.682 123.534 122.820 0.054 0.000 1.940 245 A HA -0.209 3.963 4.320 -0.247 0.000 0.219 245 A C 2.019 179.608 177.584 0.008 0.000 1.176 245 A CA 1.914 53.957 52.037 0.010 0.000 0.631 245 A CB -0.576 18.410 19.000 -0.023 0.000 0.814 245 A HN 0.562 nan 8.150 nan 0.000 0.446 246 K N -0.290 120.115 120.400 0.009 0.000 2.057 246 K HA -0.152 4.020 4.320 -0.247 0.000 0.207 246 K C 2.198 178.785 176.600 -0.021 0.000 1.049 246 K CA 1.451 57.732 56.287 -0.010 0.000 0.931 246 K CB -0.205 32.289 32.500 -0.010 0.000 0.714 246 K HN 0.501 nan 8.250 nan 0.000 0.440 247 K N 0.577 120.973 120.400 -0.007 0.000 2.032 247 K HA -0.174 3.998 4.320 -0.247 0.000 0.209 247 K C 1.519 177.994 176.600 -0.207 0.000 1.048 247 K CA 1.581 57.812 56.287 -0.093 0.000 0.927 247 K CB -0.058 32.392 32.500 -0.084 0.000 0.712 247 K HN 0.149 nan 8.250 nan 0.000 0.441 248 Y N 0.366 120.613 120.300 -0.089 0.000 2.466 248 Y HA 0.061 4.463 4.550 -0.246 0.000 0.272 248 Y C 0.533 176.310 175.900 -0.205 0.000 1.169 248 Y CA 0.269 58.281 58.100 -0.147 0.000 1.285 248 Y CB 0.083 38.412 38.460 -0.219 0.000 1.078 248 Y HN 0.270 nan 8.280 nan 0.000 0.523 249 N N 0.849 119.517 118.700 -0.052 0.000 2.735 249 N HA -0.213 4.379 4.740 -0.247 0.000 0.248 249 N C -0.771 174.661 175.510 -0.129 0.000 1.083 249 N CA 0.447 53.450 53.050 -0.078 0.000 0.703 249 N CB -0.506 37.941 38.487 -0.066 0.000 1.005 249 N HN 0.133 nan 8.380 nan 0.000 0.550 250 R N -1.255 119.142 120.500 -0.172 0.000 3.045 250 R HA 0.624 4.816 4.340 -0.247 0.000 0.245 250 R C 0.243 176.460 176.300 -0.139 0.000 1.333 250 R CA 0.073 56.027 56.100 -0.244 0.000 1.036 250 R CB -0.149 29.807 30.300 -0.573 0.000 1.340 250 R HN 0.319 nan 8.270 nan 0.000 0.488 251 T N -2.230 112.258 114.554 -0.110 0.000 2.952 251 T HA 0.378 4.580 4.350 -0.247 0.000 0.286 251 T C -1.997 172.677 174.700 -0.043 0.000 1.024 251 T CA -1.863 60.203 62.100 -0.056 0.000 1.029 251 T CB 1.979 70.826 68.868 -0.035 0.000 1.094 251 T HN 0.077 nan 8.240 nan 0.000 0.515 252 P HA -0.107 nan 4.420 nan 0.000 0.215 252 P C 1.713 178.991 177.300 -0.036 0.000 1.157 252 P CA 1.780 64.856 63.100 -0.039 0.000 0.874 252 P CB -0.311 31.361 31.700 -0.047 0.000 0.790 253 A N -0.690 122.111 122.820 -0.031 0.000 1.883 253 A HA -0.193 3.979 4.320 -0.247 0.000 0.217 253 A C 2.270 179.860 177.584 0.010 0.000 1.186 253 A CA 1.575 53.599 52.037 -0.022 0.000 0.624 253 A CB -1.708 17.281 19.000 -0.018 0.000 0.822 253 A HN 0.119 nan 8.150 nan 0.000 0.444 254 L N -0.284 120.958 121.223 0.033 0.000 2.083 254 L HA -0.194 3.998 4.340 -0.247 0.000 0.209 254 L C 2.396 179.393 176.870 0.212 0.000 1.083 254 L CA 0.726 55.636 54.840 0.117 0.000 0.752 254 L CB -0.464 41.663 42.059 0.113 0.000 0.899 254 L HN 0.347 nan 8.230 nan 0.000 0.433 255 I N 0.185 120.827 120.570 0.120 0.000 2.179 255 I HA -0.266 3.756 4.170 -0.247 0.000 0.242 255 I C 2.847 178.998 176.117 0.056 0.000 1.088 255 I CA 1.724 63.081 61.300 0.096 0.000 1.357 255 I CB -1.599 36.403 38.000 0.003 0.000 1.051 255 I HN 0.184 nan 8.210 nan 0.000 0.409 256 A N 0.785 123.616 122.820 0.019 0.000 1.933 256 A HA -0.151 4.021 4.320 -0.247 0.000 0.218 256 A C 2.437 180.059 177.584 0.064 0.000 1.175 256 A CA 1.300 53.355 52.037 0.029 0.000 0.628 256 A CB -0.784 18.204 19.000 -0.021 0.000 0.814 256 A HN 0.402 nan 8.150 nan 0.000 0.444 257 L N -1.490 119.743 121.223 0.017 0.000 2.027 257 L HA -0.139 4.053 4.340 -0.247 0.000 0.206 257 L C 2.767 179.579 176.870 -0.096 0.000 1.074 257 L CA 1.634 56.452 54.840 -0.037 0.000 0.745 257 L CB -0.361 41.660 42.059 -0.065 0.000 0.898 257 L HN 0.327 nan 8.230 nan 0.000 0.433 258 R N -0.518 119.911 120.500 -0.119 0.000 2.092 258 R HA -0.230 3.962 4.340 -0.247 0.000 0.231 258 R C 2.280 178.496 176.300 -0.140 0.000 1.119 258 R CA 1.442 57.389 56.100 -0.255 0.000 0.970 258 R CB -0.898 29.104 30.300 -0.497 0.000 0.864 258 R HN 0.313 nan 8.270 nan 0.000 0.440 259 Y N 1.131 121.341 120.300 -0.149 0.000 2.102 259 Y HA -0.324 4.077 4.550 -0.247 0.000 0.280 259 Y C 1.827 177.669 175.900 -0.096 0.000 1.178 259 Y CA 2.228 60.264 58.100 -0.107 0.000 1.146 259 Y CB -0.187 38.232 38.460 -0.067 0.000 0.968 259 Y HN 0.160 nan 8.280 nan 0.000 0.504 260 Q N -0.595 119.097 119.800 -0.180 0.000 2.079 260 Q HA -0.130 4.062 4.340 -0.247 0.000 0.200 260 Q C 2.331 178.200 176.000 -0.217 0.000 0.974 260 Q CA 1.169 56.820 55.803 -0.254 0.000 0.840 260 Q CB -0.726 27.951 28.738 -0.102 0.000 0.898 260 Q HN 0.441 nan 8.270 nan 0.000 0.430 261 L N 1.342 122.454 121.223 -0.184 0.000 2.079 261 L HA -0.192 4.000 4.340 -0.247 0.000 0.210 261 L C 2.087 178.860 176.870 -0.161 0.000 1.081 261 L CA 1.759 56.499 54.840 -0.167 0.000 0.752 261 L CB -0.658 41.275 42.059 -0.210 0.000 0.896 261 L HN 0.276 nan 8.230 nan 0.000 0.433 262 Q N -1.304 118.381 119.800 -0.191 0.000 2.444 262 Q HA -0.002 4.190 4.340 -0.247 0.000 0.206 262 Q C 1.433 177.331 176.000 -0.170 0.000 0.948 262 Q CA 0.190 55.896 55.803 -0.161 0.000 0.946 262 Q CB 0.169 28.817 28.738 -0.150 0.000 1.027 262 Q HN 0.444 nan 8.270 nan 0.000 0.513 263 R N -0.685 119.682 120.500 -0.221 0.000 2.393 263 R HA 0.122 4.314 4.340 -0.247 0.000 0.244 263 R C 0.663 176.876 176.300 -0.146 0.000 0.920 263 R CA 0.506 56.479 56.100 -0.212 0.000 1.076 263 R CB 0.838 30.945 30.300 -0.321 0.000 1.119 263 R HN 0.281 nan 8.270 nan 0.000 0.524 264 G N 1.907 110.635 108.800 -0.120 0.000 2.147 264 G HA2 -0.267 3.545 3.960 -0.247 0.000 0.244 264 G HA3 -0.267 3.545 3.960 -0.247 0.000 0.244 264 G C 0.127 174.979 174.900 -0.080 0.000 1.005 264 G CA -0.101 44.949 45.100 -0.085 0.000 0.713 264 G HN 0.241 nan 8.290 nan 0.000 0.515 265 I N 0.499 121.011 120.570 -0.098 0.000 2.440 265 I HA 0.359 4.381 4.170 -0.247 0.000 0.294 265 I C 0.881 176.966 176.117 -0.052 0.000 0.995 265 I CA -0.961 60.291 61.300 -0.079 0.000 1.306 265 I CB 1.669 39.609 38.000 -0.101 0.000 1.407 265 I HN -0.112 nan 8.210 nan 0.000 0.501 266 V N 7.237 127.135 119.914 -0.026 0.000 2.488 266 V HA 0.164 4.136 4.120 -0.247 0.000 0.277 266 V C 0.139 176.239 176.094 0.009 0.000 1.046 266 V CA -0.387 61.916 62.300 0.005 0.000 0.986 266 V CB 1.385 33.223 31.823 0.024 0.000 0.989 266 V HN 0.354 nan 8.190 nan 0.000 0.475 267 V N 7.092 127.007 119.914 0.002 0.000 2.398 267 V HA 0.453 4.425 4.120 -0.247 0.000 0.286 267 V C 0.045 176.133 176.094 -0.009 0.000 1.026 267 V CA -0.432 61.863 62.300 -0.008 0.000 0.868 267 V CB 1.619 33.419 31.823 -0.039 0.000 0.982 267 V HN 0.634 nan 8.190 nan 0.000 0.443 268 L N 4.997 126.217 121.223 -0.005 0.000 2.375 268 L HA 0.677 4.869 4.340 -0.247 0.000 0.268 268 L C -0.094 176.752 176.870 -0.040 0.000 1.058 268 L CA -0.488 54.325 54.840 -0.045 0.000 0.803 268 L CB 1.444 43.479 42.059 -0.040 0.000 1.212 268 L HN 0.920 nan 8.230 nan 0.000 0.451 269 N N -1.240 117.396 118.700 -0.105 0.000 2.504 269 N HA 0.556 5.148 4.740 -0.247 0.000 0.268 269 N C -1.561 173.713 175.510 -0.393 0.000 1.184 269 N CA -0.727 52.241 53.050 -0.137 0.000 0.875 269 N CB 2.211 40.696 38.487 -0.004 0.000 1.630 269 N HN 0.422 nan 8.380 nan 0.000 0.486 270 T N 0.399 114.728 114.554 -0.375 0.000 2.886 270 T HA 0.690 4.892 4.350 -0.247 0.000 0.292 270 T C -1.285 173.293 174.700 -0.204 0.000 1.012 270 T CA -0.673 61.094 62.100 -0.554 0.000 0.982 270 T CB 1.440 70.007 68.868 -0.502 0.000 1.018 270 T HN 0.596 nan 8.240 nan 0.000 0.451 271 S N 1.513 117.197 115.700 -0.025 0.000 2.549 271 S HA 0.533 4.855 4.470 -0.247 0.000 0.280 271 S C 0.540 175.199 174.600 0.098 0.000 1.109 271 S CA -0.829 57.394 58.200 0.039 0.000 0.905 271 S CB 0.998 64.241 63.200 0.072 0.000 1.081 271 S HN 0.654 nan 8.310 nan 0.000 0.477 272 L N 2.161 123.407 121.223 0.038 0.000 2.492 272 L HA 0.216 4.408 4.340 -0.247 0.000 0.223 272 L C 0.278 177.172 176.870 0.040 0.000 1.132 272 L CA 0.519 55.385 54.840 0.043 0.000 0.850 272 L CB -0.174 41.890 42.059 0.008 0.000 0.966 272 L HN 0.432 nan 8.230 nan 0.000 0.454 273 K N 0.610 121.034 120.400 0.040 0.000 2.235 273 K HA 0.127 4.299 4.320 -0.247 0.000 0.266 273 K C 0.481 177.105 176.600 0.040 0.000 0.980 273 K CA -0.218 56.087 56.287 0.030 0.000 0.849 273 K CB 2.400 34.912 32.500 0.020 0.000 1.098 273 K HN -0.062 nan 8.250 nan 0.000 0.445 274 E N 2.445 122.662 120.200 0.028 0.000 2.085 274 E HA -0.229 3.973 4.350 -0.247 0.000 0.194 274 E C 0.732 177.358 176.600 0.042 0.000 0.994 274 E CA 1.498 57.914 56.400 0.028 0.000 0.801 274 E CB 0.381 30.091 29.700 0.018 0.000 0.743 274 E HN 0.421 nan 8.360 nan 0.000 0.453 275 E N 0.312 120.534 120.200 0.037 0.000 2.150 275 E HA -0.132 4.070 4.350 -0.247 0.000 0.193 275 E C 2.121 178.753 176.600 0.053 0.000 0.985 275 E CA 0.734 57.158 56.400 0.041 0.000 0.814 275 E CB -0.139 29.578 29.700 0.028 0.000 0.752 275 E HN 0.281 nan 8.360 nan 0.000 0.466 276 R N 0.085 120.617 120.500 0.054 0.000 2.148 276 R HA 0.082 4.274 4.340 -0.247 0.000 0.223 276 R C 2.397 178.764 176.300 0.112 0.000 1.088 276 R CA 0.498 56.637 56.100 0.065 0.000 0.985 276 R CB -0.063 30.265 30.300 0.048 0.000 0.880 276 R HN 0.160 nan 8.270 nan 0.000 0.451 277 I N 0.583 121.228 120.570 0.125 0.000 2.286 277 I HA -0.241 3.781 4.170 -0.247 0.000 0.245 277 I C 1.796 178.069 176.117 0.261 0.000 1.104 277 I CA 1.321 62.736 61.300 0.192 0.000 1.397 277 I CB -0.063 37.991 38.000 0.090 0.000 1.072 277 I HN 0.084 nan 8.210 nan 0.000 0.417 278 K N 0.653 121.150 120.400 0.162 0.000 2.057 278 K HA -0.221 3.951 4.320 -0.247 0.000 0.206 278 K C 2.004 178.674 176.600 0.117 0.000 1.050 278 K CA 1.423 57.793 56.287 0.138 0.000 0.935 278 K CB -0.226 32.328 32.500 0.090 0.000 0.715 278 K HN 0.290 nan 8.250 nan 0.000 0.439 279 E N 1.420 121.679 120.200 0.099 0.000 2.097 279 E HA -0.243 3.959 4.350 -0.247 0.000 0.196 279 E C 1.446 178.096 176.600 0.083 0.000 1.000 279 E CA 1.410 57.856 56.400 0.076 0.000 0.804 279 E CB 0.028 29.762 29.700 0.057 0.000 0.740 279 E HN 0.212 nan 8.360 nan 0.000 0.454 280 N N 0.073 118.845 118.700 0.120 0.000 2.381 280 N HA -0.112 4.480 4.740 -0.247 0.000 0.182 280 N C 1.481 177.002 175.510 0.018 0.000 1.025 280 N CA 0.846 53.961 53.050 0.108 0.000 0.888 280 N CB -0.146 38.467 38.487 0.211 0.000 0.965 280 N HN 0.304 nan 8.380 nan 0.000 0.438 281 M N 0.702 120.316 119.600 0.023 0.000 2.460 281 M HA -0.032 4.300 4.480 -0.247 0.000 0.263 281 M C 1.220 177.535 176.300 0.026 0.000 1.071 281 M CA 0.906 56.186 55.300 -0.034 0.000 1.096 281 M CB -0.535 32.059 32.600 -0.009 0.000 1.408 281 M HN 0.221 nan 8.290 nan 0.000 0.463 282 Q N -0.881 118.943 119.800 0.041 0.000 2.515 282 Q HA -0.060 4.132 4.340 -0.247 0.000 0.212 282 Q C 1.939 177.986 176.000 0.078 0.000 0.970 282 Q CA 0.319 56.176 55.803 0.090 0.000 0.941 282 Q CB -0.121 28.682 28.738 0.108 0.000 0.998 282 Q HN 0.291 nan 8.270 nan 0.000 0.518 283 V N -0.079 119.753 119.914 -0.137 0.000 2.720 283 V HA -0.208 3.764 4.120 -0.247 0.000 0.256 283 V C 1.046 176.807 176.094 -0.556 0.000 1.082 283 V CA 1.494 63.578 62.300 -0.361 0.000 1.101 283 V CB -0.289 31.218 31.823 -0.528 0.000 0.693 283 V HN 0.321 nan 8.190 nan 0.000 0.479 284 F N 0.105 119.937 119.950 -0.197 0.000 2.811 284 F HA 0.165 4.543 4.527 -0.248 0.000 0.301 284 F C 2.113 177.832 175.800 -0.135 0.000 1.151 284 F CA 0.495 58.337 58.000 -0.263 0.000 1.412 284 F CB -0.231 38.520 39.000 -0.416 0.000 1.113 284 F HN 0.266 nan 8.300 nan 0.000 0.579 285 E N -0.377 119.878 120.200 0.092 0.000 2.415 285 E HA 0.080 4.282 4.350 -0.247 0.000 0.197 285 E C -0.055 176.690 176.600 0.241 0.000 1.007 285 E CA 0.177 56.685 56.400 0.181 0.000 0.890 285 E CB 0.331 30.167 29.700 0.226 0.000 0.891 285 E HN 0.399 nan 8.360 nan 0.000 0.496 286 F N -0.755 119.201 119.950 0.010 0.000 2.643 286 F HA 0.607 4.986 4.527 -0.247 0.000 0.314 286 F C -0.995 174.802 175.800 -0.004 0.000 1.096 286 F CA -1.555 56.460 58.000 0.026 0.000 0.953 286 F CB 1.308 40.337 39.000 0.048 0.000 1.345 286 F HN -0.402 nan 8.300 nan 0.000 0.468 287 Q N 2.189 122.042 119.800 0.087 0.000 2.333 287 Q HA 0.576 4.768 4.340 -0.247 0.000 0.267 287 Q C -1.733 174.325 176.000 0.095 0.000 1.012 287 Q CA -0.515 55.272 55.803 -0.027 0.000 0.824 287 Q CB 1.873 30.635 28.738 0.040 0.000 1.290 287 Q HN 0.855 nan 8.270 nan 0.000 0.449 288 L N 2.926 124.093 121.223 -0.093 0.000 2.331 288 L HA 0.368 4.560 4.340 -0.247 0.000 0.278 288 L C 0.440 177.365 176.870 0.091 0.000 1.106 288 L CA -0.555 54.238 54.840 -0.079 0.000 0.824 288 L CB 1.032 42.999 42.059 -0.152 0.000 1.142 288 L HN 0.819 nan 8.230 nan 0.000 0.443 289 S N 1.204 117.042 115.700 0.229 0.000 2.576 289 S HA -0.035 4.287 4.470 -0.247 0.000 0.272 289 S C 1.306 175.971 174.600 0.107 0.000 1.352 289 S CA -0.003 58.296 58.200 0.165 0.000 1.021 289 S CB 1.335 64.646 63.200 0.184 0.000 0.887 289 S HN 0.684 nan 8.310 nan 0.000 0.542 290 S N 0.648 116.393 115.700 0.076 0.000 2.383 290 S HA -0.134 4.188 4.470 -0.247 0.000 0.229 290 S C 1.684 176.323 174.600 0.064 0.000 1.030 290 S CA 1.410 59.644 58.200 0.057 0.000 1.002 290 S CB -0.648 62.577 63.200 0.041 0.000 0.829 290 S HN 0.747 nan 8.310 nan 0.000 0.467 291 E N 0.735 120.978 120.200 0.072 0.000 2.170 291 E HA -0.000 4.202 4.350 -0.247 0.000 0.191 291 E C 1.625 178.273 176.600 0.080 0.000 0.981 291 E CA 0.596 57.035 56.400 0.066 0.000 0.830 291 E CB -0.420 29.314 29.700 0.057 0.000 0.775 291 E HN 0.531 nan 8.360 nan 0.000 0.470 292 D N 0.288 120.755 120.400 0.111 0.000 2.178 292 D HA -0.087 4.405 4.640 -0.247 0.000 0.202 292 D C 1.828 178.185 176.300 0.096 0.000 0.974 292 D CA 0.591 54.664 54.000 0.122 0.000 0.841 292 D CB 0.029 40.954 40.800 0.208 0.000 0.953 292 D HN 0.090 nan 8.370 nan 0.000 0.478 293 M N 0.510 120.177 119.600 0.112 0.000 2.086 293 M HA -0.105 4.227 4.480 -0.247 0.000 0.261 293 M C 1.942 178.338 176.300 0.160 0.000 1.067 293 M CA 1.252 56.651 55.300 0.165 0.000 1.116 293 M CB -0.635 32.040 32.600 0.125 0.000 1.348 293 M HN -0.023 nan 8.290 nan 0.000 0.407 294 K N -0.438 120.022 120.400 0.100 0.000 2.147 294 K HA -0.089 4.083 4.320 -0.247 0.000 0.205 294 K C 1.961 178.593 176.600 0.053 0.000 1.049 294 K CA 1.001 57.333 56.287 0.075 0.000 0.936 294 K CB -0.177 32.355 32.500 0.053 0.000 0.722 294 K HN 0.143 nan 8.250 nan 0.000 0.446 295 V N 1.672 121.612 119.914 0.042 0.000 2.515 295 V HA -0.201 3.771 4.120 -0.247 0.000 0.250 295 V C 2.054 178.136 176.094 -0.021 0.000 1.058 295 V CA 1.477 63.789 62.300 0.019 0.000 1.064 295 V CB -0.331 31.509 31.823 0.030 0.000 0.675 295 V HN 0.277 nan 8.190 nan 0.000 0.461 296 L N -0.684 120.499 121.223 -0.067 0.000 2.131 296 L HA -0.066 4.126 4.340 -0.247 0.000 0.206 296 L C 2.241 178.975 176.870 -0.227 0.000 1.087 296 L CA 0.994 55.677 54.840 -0.261 0.000 0.767 296 L CB -0.698 41.007 42.059 -0.590 0.000 0.917 296 L HN 0.271 nan 8.230 nan 0.000 0.441 297 D N 0.640 121.040 120.400 -0.001 0.000 2.228 297 D HA -0.158 4.334 4.640 -0.247 0.000 0.203 297 D C 2.039 178.362 176.300 0.039 0.000 0.988 297 D CA 1.450 55.509 54.000 0.098 0.000 0.864 297 D CB -0.164 40.711 40.800 0.126 0.000 0.928 297 D HN 0.375 nan 8.370 nan 0.000 0.469 298 G N -0.147 108.661 108.800 0.014 0.000 2.712 298 G HA2 -0.045 3.767 3.960 -0.247 0.000 0.212 298 G HA3 -0.045 3.767 3.960 -0.247 0.000 0.212 298 G C 1.533 176.447 174.900 0.023 0.000 1.142 298 G CA -0.158 44.952 45.100 0.017 0.000 0.789 298 G HN 0.266 nan 8.290 nan 0.000 0.535 299 L N 0.257 121.498 121.223 0.030 0.000 2.552 299 L HA 0.099 4.291 4.340 -0.247 0.000 0.227 299 L C 1.012 177.956 176.870 0.122 0.000 1.146 299 L CA -0.350 54.553 54.840 0.105 0.000 0.858 299 L CB -0.402 41.760 42.059 0.171 0.000 0.969 299 L HN 0.050 nan 8.230 nan 0.000 0.451 300 N N 1.902 120.645 118.700 0.071 0.000 2.417 300 N HA -0.088 4.504 4.740 -0.247 0.000 0.272 300 N C 0.903 176.408 175.510 -0.008 0.000 1.304 300 N CA 0.301 53.382 53.050 0.052 0.000 0.906 300 N CB 0.327 38.834 38.487 0.032 0.000 1.135 300 N HN 0.258 nan 8.380 nan 0.000 0.483 301 R N 2.232 122.705 120.500 -0.046 0.000 2.600 301 R HA 0.184 4.376 4.340 -0.247 0.000 0.392 301 R C 0.036 176.277 176.300 -0.099 0.000 1.032 301 R CA -0.474 55.560 56.100 -0.109 0.000 1.139 301 R CB -0.531 29.632 30.300 -0.229 0.000 1.400 301 R HN 0.466 nan 8.270 nan 0.000 0.566 302 N N 0.954 119.615 118.700 -0.066 0.000 2.740 302 N HA -0.213 4.379 4.740 -0.247 0.000 0.248 302 N C -0.816 174.642 175.510 -0.086 0.000 1.062 302 N CA 0.848 53.859 53.050 -0.065 0.000 0.704 302 N CB -0.772 37.688 38.487 -0.046 0.000 0.968 302 N HN 0.541 nan 8.380 nan 0.000 0.547 303 M N 1.137 120.676 119.600 -0.101 0.000 2.151 303 M HA 0.250 4.582 4.480 -0.247 0.000 0.349 303 M C 0.049 176.256 176.300 -0.156 0.000 1.284 303 M CA -0.159 55.042 55.300 -0.165 0.000 1.173 303 M CB 0.385 32.841 32.600 -0.240 0.000 1.469 303 M HN 0.180 nan 8.290 nan 0.000 0.439 304 R N 3.482 123.900 120.500 -0.136 0.000 2.204 304 R HA 0.178 4.370 4.340 -0.247 0.000 0.341 304 R C -0.434 175.865 176.300 -0.001 0.000 1.035 304 R CA -0.101 55.953 56.100 -0.077 0.000 0.887 304 R CB 0.310 30.542 30.300 -0.113 0.000 1.114 304 R HN 0.778 nan 8.270 nan 0.000 0.473 305 Y N 3.458 123.878 120.300 0.200 0.000 2.293 305 Y HA -0.038 4.364 4.550 -0.246 0.000 0.291 305 Y C 0.845 176.911 175.900 0.277 0.000 1.137 305 Y CA 0.950 59.180 58.100 0.216 0.000 1.202 305 Y CB 0.351 38.929 38.460 0.195 0.000 0.990 305 Y HN 0.428 nan 8.280 nan 0.000 0.537 306 I N 2.520 123.356 120.570 0.442 0.000 2.697 306 I HA 0.174 4.196 4.170 -0.247 0.000 0.279 306 I C -1.915 174.469 176.117 0.445 0.000 1.171 306 I CA -1.317 60.289 61.300 0.510 0.000 1.135 306 I CB 1.261 39.606 38.000 0.575 0.000 1.445 306 I HN -0.087 nan 8.210 nan 0.000 0.541 307 P HA 0.056 nan 4.420 nan 0.000 0.249 307 P C 0.713 178.597 177.300 0.974 0.000 1.229 307 P CA 0.375 63.798 63.100 0.537 0.000 0.788 307 P CB 0.485 32.483 31.700 0.496 0.000 1.072 308 A N 0.019 123.370 122.820 0.886 0.000 2.578 308 A HA -0.115 4.057 4.320 -0.247 0.000 0.298 308 A C 1.630 179.645 177.584 0.719 0.000 1.472 308 A CA 0.610 53.195 52.037 0.914 0.000 0.734 308 A CB -2.155 17.344 19.000 0.832 0.000 1.091 308 A HN 0.407 nan 8.150 nan 0.000 0.426 309 A N 0.713 123.797 122.820 0.441 0.000 1.908 309 A HA -0.071 4.101 4.320 -0.247 0.000 0.218 309 A C 2.030 179.646 177.584 0.054 0.000 1.181 309 A CA 1.939 54.099 52.037 0.205 0.000 0.627 309 A CB -0.790 18.287 19.000 0.127 0.000 0.818 309 A HN 2.057 nan 8.150 nan 0.000 0.445 310 I N -4.728 115.849 120.570 0.012 0.000 2.657 310 I HA -0.157 3.865 4.170 -0.247 0.000 0.261 310 I C 1.680 177.760 176.117 -0.061 0.000 1.212 310 I CA 1.539 62.781 61.300 -0.097 0.000 1.453 310 I CB -0.401 37.449 38.000 -0.249 0.000 1.092 310 I HN 0.141 nan 8.210 nan 0.000 0.452 311 F N 1.169 121.163 119.950 0.073 0.000 2.765 311 F HA 0.225 4.603 4.527 -0.249 0.000 0.302 311 F C 2.249 177.908 175.800 -0.236 0.000 1.111 311 F CA 0.201 58.241 58.000 0.067 0.000 1.359 311 F CB -0.240 38.788 39.000 0.048 0.000 1.097 311 F HN -0.069 nan 8.300 nan 0.000 0.577 312 K N 0.491 120.680 120.400 -0.352 0.000 2.218 312 K HA -0.149 4.023 4.320 -0.247 0.000 0.205 312 K C 2.216 178.509 176.600 -0.512 0.000 1.046 312 K CA 1.249 56.939 56.287 -0.996 0.000 0.933 312 K CB -0.465 31.572 32.500 -0.771 0.000 0.728 312 K HN 0.394 nan 8.250 nan 0.000 0.454 313 G N -0.352 108.392 108.800 -0.093 0.000 2.744 313 G HA2 -0.151 3.661 3.960 -0.247 0.000 0.211 313 G HA3 -0.151 3.661 3.960 -0.247 0.000 0.211 313 G C 0.245 175.199 174.900 0.090 0.000 1.143 313 G CA -0.115 45.033 45.100 0.080 0.000 0.788 313 G HN 0.311 nan 8.290 nan 0.000 0.534 314 H N 1.182 120.074 119.070 -0.298 0.000 2.848 314 H HA 0.105 4.514 4.556 -0.246 0.000 0.341 314 H C -1.283 173.942 175.328 -0.172 0.000 1.060 314 H CA -1.265 54.442 56.048 -0.569 0.000 1.444 314 H CB 1.966 31.246 29.762 -0.803 0.000 1.446 314 H HN -0.039 nan 8.280 nan 0.000 0.583 315 P HA -0.092 nan 4.420 nan 0.000 0.218 315 P C 0.423 177.779 177.300 0.093 0.000 1.148 315 P CA 1.444 64.519 63.100 -0.041 0.000 0.822 315 P CB 0.271 31.898 31.700 -0.122 0.000 0.784 316 N N -2.493 116.381 118.700 0.290 0.000 2.268 316 N HA 0.020 4.612 4.740 -0.247 0.000 0.204 316 N C -0.384 175.094 175.510 -0.052 0.000 1.124 316 N CA -0.518 52.573 53.050 0.068 0.000 0.838 316 N CB -0.149 38.324 38.487 -0.022 0.000 0.994 316 N HN 0.115 nan 8.380 nan 0.000 0.489 317 W N 3.247 124.458 121.300 -0.148 0.000 2.520 317 W HA 0.046 4.558 4.660 -0.248 0.000 0.337 317 W C -1.728 174.618 176.519 -0.288 0.000 1.406 317 W CA -1.586 55.611 57.345 -0.247 0.000 1.318 317 W CB 0.807 30.200 29.460 -0.111 0.000 1.338 317 W HN 0.138 nan 8.180 nan 0.000 0.570 318 P HA -0.062 nan 4.420 nan 0.000 0.240 318 P C 0.691 177.592 177.300 -0.666 0.000 1.190 318 P CA 1.036 63.660 63.100 -0.793 0.000 0.781 318 P CB 0.129 31.313 31.700 -0.860 0.000 0.931 319 F N -1.068 118.298 119.950 -0.973 0.000 2.693 319 F HA 0.206 4.584 4.527 -0.248 0.000 0.303 319 F C 2.049 177.596 175.800 -0.421 0.000 1.097 319 F CA -0.663 56.846 58.000 -0.817 0.000 1.330 319 F CB -0.752 37.622 39.000 -1.043 0.000 1.067 319 F HN -0.148 nan 8.300 nan 0.000 0.565 320 L N -0.328 120.878 121.223 -0.028 0.000 2.068 320 L HA 0.015 4.207 4.340 -0.247 0.000 0.204 320 L C 0.274 177.202 176.870 0.097 0.000 1.076 320 L CA 1.206 56.177 54.840 0.218 0.000 0.753 320 L CB -0.359 41.893 42.059 0.321 0.000 0.910 320 L HN -0.063 nan 8.230 nan 0.000 0.439 321 D N 0.718 121.134 120.400 0.026 0.000 2.419 321 D HA -0.110 4.382 4.640 -0.247 0.000 0.236 321 D C 1.130 177.429 176.300 -0.002 0.000 1.165 321 D CA 0.313 54.301 54.000 -0.020 0.000 0.882 321 D CB 0.645 41.397 40.800 -0.081 0.000 1.201 321 D HN 0.199 nan 8.370 nan 0.000 0.443 322 E N 0.607 120.793 120.200 -0.024 0.000 2.058 322 E HA -0.184 4.018 4.350 -0.247 0.000 0.194 322 E C -0.053 176.643 176.600 0.161 0.000 0.997 322 E CA 1.292 57.725 56.400 0.056 0.000 0.801 322 E CB 0.214 29.954 29.700 0.067 0.000 0.746 322 E HN 0.609 nan 8.360 nan 0.000 0.450 323 Y N 0.000 120.280 120.300 -0.034 0.000 2.660 323 Y HA 0.000 4.402 4.550 -0.247 0.000 0.201 323 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 323 Y CB 0.000 38.445 38.460 -0.025 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758