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 2p5n_1_B 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 TQRYGGWVDQ 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 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.374 55.300 0.123 0.000 0.988 1 M CB 0.000 32.705 32.600 0.175 0.000 1.302 2 N N -0.331 118.269 118.700 -0.167 0.000 2.491 2 N HA 0.410 5.150 4.740 0.002 0.000 0.279 2 N C 0.640 175.669 175.510 -0.802 0.000 1.236 2 N CA 0.019 52.802 53.050 -0.444 0.000 0.982 2 N CB 1.037 39.356 38.487 -0.281 0.000 1.194 2 N HN 0.718 nan 8.380 nan 0.000 0.582 3 S N -0.815 114.217 115.700 -1.115 0.000 2.465 3 S HA -0.140 4.331 4.470 0.002 0.000 0.241 3 S C 0.594 174.984 174.600 -0.350 0.000 1.000 3 S CA 0.701 58.374 58.200 -0.879 0.000 0.964 3 S CB -0.435 62.456 63.200 -0.514 0.000 0.763 3 S HN 0.535 nan 8.310 nan 0.000 0.512 4 K N 2.026 122.249 120.400 -0.295 0.000 2.518 4 K HA 0.327 4.648 4.320 0.002 0.000 0.244 4 K C -0.410 176.040 176.600 -0.251 0.000 1.232 4 K CA -0.251 55.908 56.287 -0.212 0.000 1.189 4 K CB -0.608 31.786 32.500 -0.177 0.000 1.737 4 K HN 0.589 nan 8.250 nan 0.000 0.333 5 C N -1.681 117.477 119.300 -0.237 0.000 3.241 5 C HA 0.378 4.839 4.460 0.002 0.000 0.312 5 C C -0.315 174.553 174.990 -0.203 0.000 1.350 5 C CA -1.378 57.454 59.018 -0.310 0.000 1.415 5 C CB 0.921 28.532 27.740 -0.215 0.000 1.770 5 C HN 0.511 nan 8.230 nan 0.000 0.466 6 H N 0.086 119.017 119.070 -0.231 0.000 3.157 6 H HA 0.446 5.004 4.556 0.003 0.000 0.260 6 H C -0.000 175.308 175.328 -0.032 0.000 1.232 6 H CA -0.029 55.913 56.048 -0.175 0.000 1.488 6 H CB -0.050 29.477 29.762 -0.392 0.000 1.548 6 H HN 0.723 nan 8.280 nan 0.000 0.487 7 C N 2.883 122.262 119.300 0.131 0.000 2.802 7 C HA 0.542 5.003 4.460 0.002 0.000 0.307 7 C C 0.400 175.466 174.990 0.126 0.000 1.222 7 C CA -0.894 58.204 59.018 0.134 0.000 1.580 7 C CB 1.696 29.567 27.740 0.218 0.000 2.119 7 C HN 0.697 nan 8.230 nan 0.000 0.479 8 V N 0.855 120.808 119.914 0.065 0.000 2.975 8 V HA 0.713 4.834 4.120 0.002 0.000 0.318 8 V C -0.475 175.573 176.094 -0.077 0.000 1.077 8 V CA -0.627 61.678 62.300 0.009 0.000 1.000 8 V CB 1.557 33.368 31.823 -0.021 0.000 1.066 8 V HN 0.731 nan 8.190 nan 0.000 0.452 9 I N 2.717 123.192 120.570 -0.158 0.000 2.321 9 I HA 0.379 4.550 4.170 0.002 0.000 0.291 9 I C -0.074 175.919 176.117 -0.207 0.000 0.998 9 I CA -0.349 60.752 61.300 -0.331 0.000 1.227 9 I CB 1.328 39.106 38.000 -0.371 0.000 1.368 9 I HN 0.529 nan 8.210 nan 0.000 0.466 10 L N 5.449 126.555 121.223 -0.194 0.000 2.456 10 L HA 0.195 4.536 4.340 0.002 0.000 0.257 10 L C 1.329 178.144 176.870 -0.092 0.000 1.162 10 L CA -0.491 54.289 54.840 -0.101 0.000 0.808 10 L CB 0.343 42.377 42.059 -0.042 0.000 1.136 10 L HN 0.646 nan 8.230 nan 0.000 0.466 11 N N -0.301 118.372 118.700 -0.045 0.000 2.571 11 N HA -0.157 4.584 4.740 0.002 0.000 0.189 11 N C 0.527 176.036 175.510 -0.003 0.000 1.154 11 N CA 0.682 53.716 53.050 -0.027 0.000 0.907 11 N CB -0.375 38.107 38.487 -0.008 0.000 0.977 11 N HN 0.691 nan 8.380 nan 0.000 0.449 12 D N -2.246 118.146 120.400 -0.013 0.000 2.369 12 D HA 0.202 4.843 4.640 0.002 0.000 0.211 12 D C 1.237 177.512 176.300 -0.041 0.000 1.077 12 D CA 0.164 54.159 54.000 -0.008 0.000 0.842 12 D CB -0.285 40.496 40.800 -0.031 0.000 0.947 12 D HN 0.241 nan 8.370 nan 0.000 0.509 13 G N 0.065 108.810 108.800 -0.092 0.000 2.195 13 G HA2 -0.274 3.687 3.960 0.002 0.000 0.246 13 G HA3 -0.274 3.687 3.960 0.002 0.000 0.246 13 G C 0.175 174.941 174.900 -0.224 0.000 0.984 13 G CA -0.118 44.894 45.100 -0.146 0.000 0.633 13 G HN 0.405 nan 8.290 nan 0.000 0.525 14 N N -0.007 118.612 118.700 -0.135 0.000 2.467 14 N HA 0.511 5.252 4.740 0.002 0.000 0.262 14 N C -0.441 174.949 175.510 -0.200 0.000 1.234 14 N CA 0.324 53.352 53.050 -0.037 0.000 0.952 14 N CB 0.358 38.907 38.487 0.102 0.000 1.158 14 N HN 0.112 nan 8.380 nan 0.000 0.463 15 F N 0.928 120.939 119.950 0.102 0.000 2.421 15 F HA 0.492 5.020 4.527 0.002 0.000 0.337 15 F C 0.706 176.530 175.800 0.041 0.000 1.105 15 F CA -0.664 57.370 58.000 0.056 0.000 1.049 15 F CB 1.249 40.274 39.000 0.043 0.000 1.139 15 F HN 0.159 nan 8.300 nan 0.000 0.479 16 I N 5.082 125.639 120.570 -0.021 0.000 2.498 16 I HA 0.470 4.641 4.170 0.002 0.000 0.290 16 I C -2.678 173.308 176.117 -0.218 0.000 1.032 16 I CA -2.786 58.237 61.300 -0.460 0.000 1.073 16 I CB 2.428 39.971 38.000 -0.763 0.000 1.251 16 I HN 0.267 nan 8.210 nan 0.000 0.426 17 P HA 0.015 nan 4.420 nan 0.000 0.271 17 P C 0.805 178.207 177.300 0.169 0.000 1.220 17 P CA -0.228 62.911 63.100 0.066 0.000 0.768 17 P CB 0.846 32.650 31.700 0.173 0.000 0.848 18 V N 1.720 121.747 119.914 0.188 0.000 3.141 18 V HA 0.018 4.139 4.120 0.002 0.000 0.265 18 V C 0.630 176.827 176.094 0.171 0.000 1.126 18 V CA 1.048 63.448 62.300 0.167 0.000 1.141 18 V CB -0.803 31.125 31.823 0.175 0.000 0.743 18 V HN 0.264 nan 8.190 nan 0.000 0.492 19 L N 1.962 123.333 121.223 0.247 0.000 2.319 19 L HA 0.920 5.261 4.340 0.002 0.000 0.281 19 L C 0.172 177.139 176.870 0.162 0.000 1.005 19 L CA -0.036 54.913 54.840 0.182 0.000 0.828 19 L CB 0.971 43.139 42.059 0.181 0.000 1.227 19 L HN 0.201 nan 8.230 nan 0.000 0.415 20 G N 3.255 112.006 108.800 -0.082 0.000 2.453 20 G HA2 0.436 4.397 3.960 0.002 0.000 0.323 20 G HA3 0.436 4.397 3.960 0.002 0.000 0.323 20 G C -1.691 173.089 174.900 -0.201 0.000 1.198 20 G CA -0.544 44.304 45.100 -0.419 0.000 0.959 20 G HN 0.468 nan 8.290 nan 0.000 0.482 21 F N 2.096 121.738 119.950 -0.514 0.000 2.391 21 F HA 0.591 5.120 4.527 0.002 0.000 0.359 21 F C 0.746 176.379 175.800 -0.277 0.000 1.122 21 F CA -0.614 57.009 58.000 -0.628 0.000 1.120 21 F CB 1.119 39.489 39.000 -1.051 0.000 1.142 21 F HN 0.561 nan 8.300 nan 0.000 0.483 22 G N 2.753 111.008 108.800 -0.908 0.000 2.415 22 G HA2 0.368 4.329 3.960 0.002 0.000 0.269 22 G HA3 0.368 4.329 3.960 0.002 0.000 0.269 22 G C 0.339 174.858 174.900 -0.635 0.000 1.209 22 G CA -0.065 44.697 45.100 -0.563 0.000 0.835 22 G HN 0.798 nan 8.290 nan 0.000 0.534 23 T N -1.251 113.178 114.554 -0.208 0.000 3.182 23 T HA 0.559 4.910 4.350 0.002 0.000 0.277 23 T C 0.854 175.475 174.700 -0.131 0.000 1.013 23 T CA 0.302 62.377 62.100 -0.041 0.000 0.900 23 T CB 0.301 69.310 68.868 0.235 0.000 1.098 23 T HN 0.788 nan 8.240 nan 0.000 0.543 24 A N 1.652 124.191 122.820 -0.468 0.000 2.388 24 A HA 0.710 5.031 4.320 0.002 0.000 0.257 24 A C -0.122 177.334 177.584 -0.215 0.000 1.095 24 A CA -0.472 51.181 52.037 -0.640 0.000 0.791 24 A CB 0.150 18.538 19.000 -1.020 0.000 1.029 24 A HN 0.614 nan 8.150 nan 0.000 0.489 25 L N 2.344 123.510 121.223 -0.096 0.000 2.319 25 L HA 0.479 4.820 4.340 0.002 0.000 0.267 25 L C -2.292 174.637 176.870 0.098 0.000 1.011 25 L CA -2.278 52.560 54.840 -0.003 0.000 0.818 25 L CB 1.540 43.599 42.059 -0.000 0.000 1.316 25 L HN 0.394 nan 8.230 nan 0.000 0.432 26 P HA 0.010 nan 4.420 nan 0.000 0.264 26 P C 0.546 177.885 177.300 0.065 0.000 1.183 26 P CA 0.076 63.203 63.100 0.045 0.000 0.763 26 P CB 0.493 32.165 31.700 -0.047 0.000 0.807 27 L N 2.364 123.646 121.223 0.098 0.000 2.622 27 L HA -0.098 4.243 4.340 0.002 0.000 0.233 27 L C 1.028 177.927 176.870 0.048 0.000 1.156 27 L CA 1.253 56.138 54.840 0.075 0.000 0.866 27 L CB -0.474 41.640 42.059 0.091 0.000 0.980 27 L HN 0.461 nan 8.230 nan 0.000 0.448 28 E N -1.680 118.541 120.200 0.036 0.000 2.479 28 E HA 0.037 4.388 4.350 0.002 0.000 0.193 28 E C 0.334 176.940 176.600 0.010 0.000 1.049 28 E CA -0.122 56.290 56.400 0.020 0.000 0.870 28 E CB 0.004 29.713 29.700 0.014 0.000 0.944 28 E HN 0.230 nan 8.360 nan 0.000 0.492 29 C N 3.369 122.676 119.300 0.011 0.000 2.350 29 C HA 0.377 4.838 4.460 0.002 0.000 0.348 29 C C -1.976 173.014 174.990 -0.000 0.000 1.260 29 C CA -1.804 57.214 59.018 0.000 0.000 1.966 29 C CB 0.434 28.173 27.740 -0.002 0.000 2.380 29 C HN 0.290 nan 8.230 nan 0.000 0.535 30 P HA 0.127 nan 4.420 nan 0.000 0.271 30 P C 0.272 177.540 177.300 -0.053 0.000 1.216 30 P CA 0.015 63.100 63.100 -0.025 0.000 0.776 30 P CB 0.655 32.331 31.700 -0.040 0.000 0.881 31 K N 1.254 121.633 120.400 -0.036 0.000 2.280 31 K HA -0.076 4.245 4.320 0.002 0.000 0.202 31 K C 1.843 178.257 176.600 -0.311 0.000 1.047 31 K CA 1.441 57.716 56.287 -0.021 0.000 0.942 31 K CB -0.855 31.749 32.500 0.175 0.000 0.739 31 K HN 0.622 nan 8.250 nan 0.000 0.457 32 S N 1.022 116.386 115.700 -0.560 0.000 2.442 32 S HA -0.136 4.335 4.470 0.002 0.000 0.236 32 S C 1.926 176.338 174.600 -0.314 0.000 1.007 32 S CA 1.075 58.822 58.200 -0.755 0.000 0.965 32 S CB -0.034 62.912 63.200 -0.423 0.000 0.773 32 S HN 0.112 nan 8.310 nan 0.000 0.504 33 K N 2.339 122.639 120.400 -0.167 0.000 2.211 33 K HA 0.104 4.425 4.320 0.002 0.000 0.204 33 K C 1.988 178.577 176.600 -0.019 0.000 1.047 33 K CA 1.323 57.570 56.287 -0.067 0.000 0.935 33 K CB -1.034 31.447 32.500 -0.032 0.000 0.728 33 K HN 0.472 nan 8.250 nan 0.000 0.452 34 A N 0.427 123.243 122.820 -0.007 0.000 2.015 34 A HA -0.140 4.181 4.320 0.002 0.000 0.219 34 A C 2.074 179.712 177.584 0.089 0.000 1.163 34 A CA 1.631 53.723 52.037 0.091 0.000 0.646 34 A CB -0.445 18.640 19.000 0.140 0.000 0.806 34 A HN 0.392 nan 8.150 nan 0.000 0.448 35 K N -0.076 120.345 120.400 0.036 0.000 2.025 35 K HA -0.191 4.130 4.320 0.002 0.000 0.207 35 K C 2.086 178.686 176.600 -0.000 0.000 1.049 35 K CA 1.557 57.861 56.287 0.029 0.000 0.933 35 K CB -0.200 32.315 32.500 0.026 0.000 0.714 35 K HN 0.611 nan 8.250 nan 0.000 0.438 36 E N 0.686 120.878 120.200 -0.014 0.000 2.070 36 E HA -0.232 4.119 4.350 0.002 0.000 0.197 36 E C 2.017 178.608 176.600 -0.015 0.000 1.004 36 E CA 1.513 57.904 56.400 -0.016 0.000 0.805 36 E CB -0.108 29.581 29.700 -0.018 0.000 0.744 36 E HN 0.334 nan 8.360 nan 0.000 0.451 37 L N 0.182 121.414 121.223 0.014 0.000 2.093 37 L HA -0.133 4.208 4.340 0.002 0.000 0.208 37 L C 2.647 179.435 176.870 -0.137 0.000 1.085 37 L CA 1.520 56.356 54.840 -0.007 0.000 0.755 37 L CB -0.485 41.694 42.059 0.199 0.000 0.904 37 L HN 0.195 nan 8.230 nan 0.000 0.435 38 T N -0.780 113.764 114.554 -0.017 0.000 2.896 38 T HA -0.103 4.248 4.350 0.002 0.000 0.263 38 T C 1.929 176.574 174.700 -0.093 0.000 1.050 38 T CA 0.805 62.881 62.100 -0.040 0.000 1.140 38 T CB 0.014 68.829 68.868 -0.089 0.000 0.877 38 T HN 0.220 nan 8.240 nan 0.000 0.457 39 K N 0.730 121.088 120.400 -0.071 0.000 2.063 39 K HA -0.038 4.283 4.320 0.002 0.000 0.208 39 K C 2.122 178.700 176.600 -0.036 0.000 1.048 39 K CA 1.271 57.529 56.287 -0.049 0.000 0.928 39 K CB -0.340 32.140 32.500 -0.034 0.000 0.713 39 K HN 0.325 nan 8.250 nan 0.000 0.442 40 I N 0.556 121.085 120.570 -0.067 0.000 2.315 40 I HA -0.258 3.913 4.170 0.002 0.000 0.248 40 I C 2.394 178.482 176.117 -0.050 0.000 1.117 40 I CA 1.012 62.276 61.300 -0.061 0.000 1.404 40 I CB -0.218 37.735 38.000 -0.079 0.000 1.071 40 I HN 0.159 nan 8.210 nan 0.000 0.419 41 A N 0.776 123.507 122.820 -0.148 0.000 1.929 41 A HA -0.092 4.229 4.320 0.002 0.000 0.216 41 A C 2.292 180.047 177.584 0.284 0.000 1.176 41 A CA 1.103 53.092 52.037 -0.080 0.000 0.628 41 A CB -0.646 17.946 19.000 -0.679 0.000 0.816 41 A HN 0.334 nan 8.150 nan 0.000 0.444 42 I N 0.044 120.767 120.570 0.255 0.000 2.179 42 I HA -0.250 3.921 4.170 0.002 0.000 0.242 42 I C 1.741 177.921 176.117 0.105 0.000 1.088 42 I CA 1.590 63.015 61.300 0.209 0.000 1.357 42 I CB -0.514 37.541 38.000 0.092 0.000 1.051 42 I HN 0.234 nan 8.210 nan 0.000 0.409 43 D N 1.105 121.549 120.400 0.074 0.000 2.178 43 D HA -0.118 4.523 4.640 0.002 0.000 0.201 43 D C 2.042 178.387 176.300 0.076 0.000 0.980 43 D CA 1.335 55.368 54.000 0.056 0.000 0.842 43 D CB -0.078 40.743 40.800 0.035 0.000 0.948 43 D HN 0.338 nan 8.370 nan 0.000 0.472 44 A N -0.646 122.245 122.820 0.119 0.000 2.235 44 A HA 0.400 4.721 4.320 0.002 0.000 0.208 44 A C 1.758 179.394 177.584 0.086 0.000 1.172 44 A CA 1.190 53.306 52.037 0.132 0.000 0.786 44 A CB -0.091 19.039 19.000 0.216 0.000 0.804 44 A HN 0.269 nan 8.150 nan 0.000 0.479 45 G N -2.282 106.576 108.800 0.096 0.000 2.179 45 G HA2 -0.198 3.763 3.960 0.002 0.000 0.220 45 G HA3 -0.198 3.763 3.960 0.002 0.000 0.220 45 G C -0.028 174.919 174.900 0.078 0.000 0.990 45 G CA -0.186 44.953 45.100 0.065 0.000 0.646 45 G HN 0.282 nan 8.290 nan 0.000 0.517 46 F N 0.520 120.529 119.950 0.098 0.000 2.443 46 F HA 0.596 5.124 4.527 0.001 0.000 0.353 46 F C 1.486 177.323 175.800 0.062 0.000 1.101 46 F CA 0.383 58.416 58.000 0.056 0.000 1.226 46 F CB 0.983 39.873 39.000 -0.183 0.000 1.140 46 F HN 0.079 nan 8.300 nan 0.000 0.557 47 H N -0.972 118.251 119.070 0.255 0.000 3.058 47 H HA 0.094 4.651 4.556 0.001 0.000 0.258 47 H C -0.400 175.200 175.328 0.455 0.000 1.015 47 H CA 0.060 56.324 56.048 0.360 0.000 1.210 47 H CB 0.233 30.134 29.762 0.232 0.000 1.481 47 H HN 0.573 nan 8.280 nan 0.000 0.492 48 H N -0.321 118.873 119.070 0.208 0.000 2.481 48 H HA 0.354 4.911 4.556 0.001 0.000 0.333 48 H C -1.403 173.863 175.328 -0.104 0.000 1.066 48 H CA -0.833 55.360 56.048 0.241 0.000 1.209 48 H CB 0.632 30.483 29.762 0.149 0.000 1.445 48 H HN -0.054 nan 8.280 nan 0.000 0.488 49 F N 3.098 123.443 119.950 0.658 0.000 2.518 49 F HA 0.150 4.678 4.527 0.003 0.000 0.323 49 F C -0.251 175.708 175.800 0.265 0.000 1.129 49 F CA -0.866 57.382 58.000 0.412 0.000 0.920 49 F CB 1.900 41.170 39.000 0.449 0.000 1.160 49 F HN 0.605 nan 8.300 nan 0.000 0.440 50 D N 1.849 122.382 120.400 0.222 0.000 2.280 50 D HA 0.545 5.186 4.640 0.002 0.000 0.236 50 D C -0.574 175.786 176.300 0.101 0.000 1.082 50 D CA 0.203 54.268 54.000 0.108 0.000 0.834 50 D CB 1.247 42.082 40.800 0.059 0.000 1.100 50 D HN 0.432 nan 8.370 nan 0.000 0.486 51 S N 1.968 117.642 115.700 -0.044 0.000 2.911 51 S HA 0.976 5.447 4.470 0.002 0.000 0.319 51 S C -1.668 172.810 174.600 -0.203 0.000 1.154 51 S CA -0.168 58.090 58.200 0.097 0.000 0.857 51 S CB 1.186 64.484 63.200 0.164 0.000 1.279 51 S HN 0.760 nan 8.310 nan 0.000 0.593 52 A N 0.155 122.761 122.820 -0.358 0.000 2.583 52 A HA 0.551 4.872 4.320 0.002 0.000 0.292 52 A C 0.585 178.030 177.584 -0.232 0.000 1.045 52 A CA 0.244 51.999 52.037 -0.471 0.000 0.672 52 A CB 0.190 18.539 19.000 -1.085 0.000 1.283 52 A HN 1.245 nan 8.150 nan 0.000 0.419 53 S N 0.211 115.892 115.700 -0.031 0.000 2.382 53 S HA -0.116 4.355 4.470 0.002 0.000 0.228 53 S C 1.576 176.134 174.600 -0.069 0.000 1.027 53 S CA 1.869 60.083 58.200 0.022 0.000 0.991 53 S CB -0.431 62.842 63.200 0.122 0.000 0.823 53 S HN 1.681 nan 8.310 nan 0.000 0.469 54 V N 0.452 120.250 119.914 -0.193 0.000 3.141 54 V HA 0.011 4.132 4.120 0.002 0.000 0.265 54 V C 1.517 177.563 176.094 -0.080 0.000 1.126 54 V CA 0.941 63.023 62.300 -0.364 0.000 1.141 54 V CB -0.994 30.231 31.823 -0.997 0.000 0.743 54 V HN 0.548 nan 8.190 nan 0.000 0.492 55 Y N 0.470 120.725 120.300 -0.074 0.000 2.395 55 Y HA 0.146 4.696 4.550 0.001 0.000 0.293 55 Y C 1.725 177.620 175.900 -0.008 0.000 1.123 55 Y CA -0.084 57.987 58.100 -0.049 0.000 1.227 55 Y CB -0.558 37.895 38.460 -0.012 0.000 1.012 55 Y HN 0.394 nan 8.280 nan 0.000 0.552 56 N N -0.308 118.484 118.700 0.153 0.000 2.747 56 N HA -0.162 4.579 4.740 0.002 0.000 0.249 56 N C 0.549 176.141 175.510 0.138 0.000 1.107 56 N CA 1.366 54.478 53.050 0.104 0.000 0.707 56 N CB -1.762 36.775 38.487 0.084 0.000 1.054 56 N HN 0.555 nan 8.380 nan 0.000 0.555 57 T N -4.548 110.114 114.554 0.180 0.000 3.044 57 T HA 0.206 4.557 4.350 0.002 0.000 0.260 57 T C 1.298 176.081 174.700 0.140 0.000 1.019 57 T CA -0.154 62.072 62.100 0.210 0.000 0.921 57 T CB 0.566 69.569 68.868 0.225 0.000 1.053 57 T HN 0.175 nan 8.240 nan 0.000 0.533 58 E N 2.373 122.620 120.200 0.079 0.000 2.077 58 E HA -0.168 4.183 4.350 0.002 0.000 0.193 58 E C 1.851 178.372 176.600 -0.132 0.000 0.989 58 E CA 1.572 57.988 56.400 0.026 0.000 0.800 58 E CB -0.120 29.593 29.700 0.022 0.000 0.746 58 E HN 0.711 nan 8.360 nan 0.000 0.452 59 D N 0.419 120.700 120.400 -0.199 0.000 2.144 59 D HA -0.206 4.435 4.640 0.002 0.000 0.199 59 D C 1.596 177.731 176.300 -0.274 0.000 0.984 59 D CA 1.507 55.332 54.000 -0.292 0.000 0.834 59 D CB -0.812 39.791 40.800 -0.328 0.000 0.955 59 D HN 0.396 nan 8.370 nan 0.000 0.465 60 H N -0.094 118.946 119.070 -0.050 0.000 2.357 60 H HA 0.047 4.604 4.556 0.001 0.000 0.301 60 H C 2.327 177.625 175.328 -0.050 0.000 1.082 60 H CA 1.200 57.226 56.048 -0.037 0.000 1.342 60 H CB 0.050 29.810 29.762 -0.002 0.000 1.389 60 H HN -0.027 nan 8.280 nan 0.000 0.511 61 V N 0.462 120.421 119.914 0.074 0.000 2.287 61 V HA -0.239 3.882 4.120 0.002 0.000 0.248 61 V C 2.696 178.711 176.094 -0.132 0.000 1.053 61 V CA 1.985 64.293 62.300 0.014 0.000 1.027 61 V CB -1.116 30.787 31.823 0.133 0.000 0.646 61 V HN 0.683 nan 8.190 nan 0.000 0.447 62 G N -0.618 108.015 108.800 -0.279 0.000 2.476 62 G HA2 -0.288 3.673 3.960 0.002 0.000 0.218 62 G HA3 -0.288 3.673 3.960 0.002 0.000 0.218 62 G C 1.440 176.224 174.900 -0.193 0.000 1.164 62 G CA 1.133 45.968 45.100 -0.443 0.000 0.768 62 G HN 0.576 nan 8.290 nan 0.000 0.560 63 E N 0.493 120.616 120.200 -0.128 0.000 2.033 63 E HA -0.130 4.221 4.350 0.002 0.000 0.199 63 E C 2.998 179.575 176.600 -0.039 0.000 1.011 63 E CA 0.935 57.300 56.400 -0.057 0.000 0.815 63 E CB -0.303 29.391 29.700 -0.010 0.000 0.755 63 E HN 0.388 nan 8.360 nan 0.000 0.451 64 A N 1.166 123.962 122.820 -0.040 0.000 1.869 64 A HA -0.262 4.059 4.320 0.002 0.000 0.218 64 A C 2.231 179.768 177.584 -0.078 0.000 1.203 64 A CA 1.822 53.823 52.037 -0.060 0.000 0.638 64 A CB -0.867 18.084 19.000 -0.082 0.000 0.831 64 A HN 0.203 nan 8.150 nan 0.000 0.450 65 I N -1.320 119.192 120.570 -0.097 0.000 2.252 65 I HA -0.222 3.949 4.170 0.002 0.000 0.245 65 I C 2.797 178.914 176.117 0.001 0.000 1.102 65 I CA 1.320 62.577 61.300 -0.072 0.000 1.385 65 I CB -0.267 37.745 38.000 0.020 0.000 1.064 65 I HN 0.274 nan 8.210 nan 0.000 0.414 66 R N -0.185 120.338 120.500 0.038 0.000 2.115 66 R HA -0.141 4.200 4.340 0.002 0.000 0.230 66 R C 2.511 178.813 176.300 0.003 0.000 1.111 66 R CA 1.477 57.602 56.100 0.040 0.000 0.976 66 R CB -0.386 29.947 30.300 0.056 0.000 0.870 66 R HN 0.284 nan 8.270 nan 0.000 0.445 67 S N 0.801 116.495 115.700 -0.010 0.000 2.382 67 S HA -0.108 4.363 4.470 0.002 0.000 0.228 67 S C 1.717 176.309 174.600 -0.013 0.000 1.027 67 S CA 1.134 59.327 58.200 -0.012 0.000 0.991 67 S CB 0.097 63.289 63.200 -0.014 0.000 0.823 67 S HN 0.162 nan 8.310 nan 0.000 0.469 68 K N 0.535 120.924 120.400 -0.019 0.000 2.228 68 K HA 0.128 4.449 4.320 0.002 0.000 0.202 68 K C 2.005 178.597 176.600 -0.013 0.000 1.051 68 K CA 0.698 56.974 56.287 -0.017 0.000 0.960 68 K CB -0.361 32.123 32.500 -0.027 0.000 0.743 68 K HN 0.476 nan 8.250 nan 0.000 0.458 69 I N 1.288 121.850 120.570 -0.014 0.000 2.133 69 I HA -0.257 3.914 4.170 0.002 0.000 0.238 69 I C 2.501 178.611 176.117 -0.011 0.000 1.074 69 I CA 1.232 62.523 61.300 -0.015 0.000 1.342 69 I CB -0.478 37.506 38.000 -0.027 0.000 1.053 69 I HN 0.038 nan 8.210 nan 0.000 0.404 70 A N 0.028 122.843 122.820 -0.009 0.000 1.986 70 A HA -0.288 4.033 4.320 0.002 0.000 0.220 70 A C 1.928 179.509 177.584 -0.005 0.000 1.171 70 A CA 2.187 54.219 52.037 -0.007 0.000 0.640 70 A CB -0.669 18.328 19.000 -0.006 0.000 0.811 70 A HN 0.391 nan 8.150 nan 0.000 0.451 71 D N -1.411 118.986 120.400 -0.005 0.000 2.350 71 D HA 0.104 4.745 4.640 0.002 0.000 0.216 71 D C 1.568 177.868 176.300 -0.001 0.000 0.968 71 D CA 1.329 55.327 54.000 -0.003 0.000 0.894 71 D CB -0.177 40.621 40.800 -0.003 0.000 0.909 71 D HN 0.637 nan 8.370 nan 0.000 0.520 72 G N -0.411 108.388 108.800 -0.001 0.000 2.179 72 G HA2 -0.353 3.608 3.960 0.002 0.000 0.260 72 G HA3 -0.353 3.608 3.960 0.002 0.000 0.260 72 G C 1.332 176.236 174.900 0.006 0.000 0.977 72 G CA 0.999 46.100 45.100 0.002 0.000 0.641 72 G HN 0.357 nan 8.290 nan 0.000 0.533 73 T N -0.672 113.885 114.554 0.005 0.000 2.812 73 T HA 0.286 4.637 4.350 0.002 0.000 0.264 73 T C 1.363 176.072 174.700 0.015 0.000 1.042 73 T CA 1.889 63.994 62.100 0.009 0.000 1.140 73 T CB -0.088 68.782 68.868 0.003 0.000 0.870 73 T HN 1.534 nan 8.240 nan 0.000 0.445 74 V N -1.753 118.167 119.914 0.010 0.000 3.167 74 V HA 0.706 4.827 4.120 0.002 0.000 0.310 74 V C -1.161 174.944 176.094 0.017 0.000 1.207 74 V CA -1.692 60.622 62.300 0.024 0.000 1.059 74 V CB 2.331 34.158 31.823 0.008 0.000 1.079 74 V HN -0.038 nan 8.190 nan 0.000 0.446 75 R N -0.080 120.439 120.500 0.032 0.000 2.664 75 R HA 0.538 4.879 4.340 0.002 0.000 0.286 75 R C 0.821 177.117 176.300 -0.006 0.000 0.967 75 R CA -0.997 55.109 56.100 0.009 0.000 0.933 75 R CB 1.665 31.977 30.300 0.019 0.000 1.146 75 R HN 0.818 nan 8.270 nan 0.000 0.468 76 R N 2.076 122.536 120.500 -0.066 0.000 2.139 76 R HA -0.210 4.131 4.340 0.002 0.000 0.243 76 R C 1.264 177.525 176.300 -0.065 0.000 1.145 76 R CA 2.319 58.326 56.100 -0.156 0.000 0.976 76 R CB -0.111 30.040 30.300 -0.248 0.000 0.866 76 R HN 0.788 nan 8.270 nan 0.000 0.449 77 E N -1.359 118.847 120.200 0.010 0.000 2.435 77 E HA -0.067 4.284 4.350 0.002 0.000 0.195 77 E C 0.292 176.950 176.600 0.096 0.000 1.029 77 E CA 0.866 57.305 56.400 0.065 0.000 0.865 77 E CB 0.087 29.817 29.700 0.049 0.000 0.833 77 E HN 0.276 nan 8.360 nan 0.000 0.510 78 D N 0.660 121.129 120.400 0.114 0.000 2.339 78 D HA 0.113 4.754 4.640 0.002 0.000 0.217 78 D C 0.200 176.700 176.300 0.333 0.000 1.050 78 D CA 0.175 54.300 54.000 0.207 0.000 0.856 78 D CB 0.528 41.478 40.800 0.250 0.000 0.922 78 D HN 0.199 nan 8.370 nan 0.000 0.518 79 I N 0.791 121.509 120.570 0.247 0.000 2.412 79 I HA 0.251 4.422 4.170 0.002 0.000 0.296 79 I C -0.440 175.889 176.117 0.354 0.000 0.987 79 I CA -0.867 60.634 61.300 0.335 0.000 1.180 79 I CB 1.197 39.328 38.000 0.218 0.000 1.340 79 I HN -0.222 nan 8.210 nan 0.000 0.455 80 F N 7.681 127.831 119.950 0.333 0.000 2.361 80 F HA 0.358 4.887 4.527 0.003 0.000 0.364 80 F C -0.883 175.140 175.800 0.373 0.000 1.117 80 F CA -0.664 57.485 58.000 0.248 0.000 1.071 80 F CB 0.731 39.775 39.000 0.074 0.000 1.188 80 F HN 0.348 nan 8.300 nan 0.000 0.464 81 Y N 5.007 125.350 120.300 0.073 0.000 2.335 81 Y HA 0.516 5.067 4.550 0.003 0.000 0.338 81 Y C -0.594 175.406 175.900 0.166 0.000 0.977 81 Y CA -0.484 57.782 58.100 0.277 0.000 1.114 81 Y CB 1.298 39.951 38.460 0.321 0.000 1.182 81 Y HN 0.516 nan 8.280 nan 0.000 0.463 82 T N 4.708 119.084 114.554 -0.296 0.000 2.824 82 T HA 0.466 4.817 4.350 0.002 0.000 0.280 82 T C -0.711 173.755 174.700 -0.389 0.000 0.995 82 T CA -0.536 61.481 62.100 -0.137 0.000 1.009 82 T CB 1.437 70.394 68.868 0.148 0.000 0.955 82 T HN 0.607 nan 8.240 nan 0.000 0.452 83 S N 1.603 117.305 115.700 0.005 0.000 2.745 83 S HA 0.751 5.222 4.470 0.002 0.000 0.306 83 S C -1.486 173.232 174.600 0.197 0.000 1.137 83 S CA -0.892 57.384 58.200 0.127 0.000 0.900 83 S CB 0.946 64.352 63.200 0.343 0.000 1.176 83 S HN 0.627 nan 8.310 nan 0.000 0.520 84 K N 1.064 121.531 120.400 0.111 0.000 2.501 84 K HA 0.445 4.766 4.320 0.002 0.000 0.252 84 K C -1.530 175.062 176.600 -0.013 0.000 0.934 84 K CA -0.726 55.499 56.287 -0.103 0.000 0.797 84 K CB 2.086 34.466 32.500 -0.199 0.000 1.270 84 K HN 0.388 nan 8.250 nan 0.000 0.431 85 V N 4.021 123.736 119.914 -0.332 0.000 2.555 85 V HA 0.165 4.286 4.120 0.002 0.000 0.286 85 V C -0.234 175.945 176.094 0.142 0.000 1.044 85 V CA -0.343 61.936 62.300 -0.035 0.000 1.026 85 V CB 0.245 31.981 31.823 -0.144 0.000 0.981 85 V HN 0.768 nan 8.190 nan 0.000 0.480 86 W N 6.464 127.778 121.300 0.023 0.000 2.215 86 W HA 0.175 4.836 4.660 0.001 0.000 0.342 86 W C 1.145 177.686 176.519 0.036 0.000 1.237 86 W CA -0.633 56.714 57.345 0.003 0.000 1.283 86 W CB 1.377 30.814 29.460 -0.039 0.000 1.131 86 W HN 0.796 nan 8.180 nan 0.000 0.606 87 C N 1.487 120.042 119.300 -1.241 0.000 2.392 87 C HA -0.280 4.181 4.460 0.002 0.000 0.276 87 C C 2.694 177.487 174.990 -0.328 0.000 1.212 87 C CA 2.236 60.796 59.018 -0.763 0.000 1.791 87 C CB -1.955 25.236 27.740 -0.916 0.000 2.063 87 C HN 0.792 nan 8.230 nan 0.000 0.481 88 T N -2.512 111.902 114.554 -0.232 0.000 3.072 88 T HA -0.026 4.325 4.350 0.002 0.000 0.266 88 T C 1.203 175.952 174.700 0.082 0.000 1.127 88 T CA 1.466 63.590 62.100 0.041 0.000 1.107 88 T CB -0.214 68.769 68.868 0.191 0.000 0.910 88 T HN 0.442 nan 8.240 nan 0.000 0.513 89 S N 0.387 116.134 115.700 0.078 0.000 2.664 89 S HA 0.435 4.905 4.470 0.002 0.000 0.245 89 S C 1.305 175.966 174.600 0.102 0.000 1.019 89 S CA -0.462 57.805 58.200 0.111 0.000 0.996 89 S CB -0.106 63.181 63.200 0.144 0.000 0.878 89 S HN 0.395 nan 8.310 nan 0.000 0.493 90 L N 0.667 121.928 121.223 0.063 0.000 2.456 90 L HA 0.007 4.348 4.340 0.002 0.000 0.224 90 L C 1.095 178.019 176.870 0.090 0.000 1.148 90 L CA 0.680 55.556 54.840 0.060 0.000 0.825 90 L CB -0.626 41.447 42.059 0.022 0.000 0.937 90 L HN 0.417 nan 8.230 nan 0.000 0.450 91 H N 1.252 120.349 119.070 0.045 0.000 2.928 91 H HA -0.005 4.552 4.556 0.002 0.000 0.338 91 H C -1.507 173.851 175.328 0.050 0.000 1.047 91 H CA -0.974 55.103 56.048 0.048 0.000 1.435 91 H CB 1.038 30.828 29.762 0.046 0.000 1.428 91 H HN -0.174 nan 8.280 nan 0.000 0.590 92 P HA -0.179 nan 4.420 nan 0.000 0.217 92 P C 0.359 177.746 177.300 0.145 0.000 1.148 92 P CA 1.622 64.730 63.100 0.013 0.000 0.828 92 P CB 0.242 31.897 31.700 -0.075 0.000 0.783 93 E N -1.391 119.022 120.200 0.354 0.000 2.481 93 E HA 0.067 4.418 4.350 0.002 0.000 0.195 93 E C 1.507 178.204 176.600 0.162 0.000 1.047 93 E CA 0.324 56.871 56.400 0.244 0.000 0.867 93 E CB -0.167 29.673 29.700 0.233 0.000 0.858 93 E HN 0.313 nan 8.360 nan 0.000 0.513 94 L N -0.416 120.919 121.223 0.187 0.000 2.672 94 L HA 0.057 4.398 4.340 0.002 0.000 0.236 94 L C 2.021 178.970 176.870 0.132 0.000 1.092 94 L CA 0.009 54.927 54.840 0.130 0.000 0.887 94 L CB 0.326 42.462 42.059 0.128 0.000 1.168 94 L HN -0.015 nan 8.230 nan 0.000 0.502 95 V N 0.544 120.541 119.914 0.139 0.000 2.252 95 V HA -0.339 3.782 4.120 0.002 0.000 0.249 95 V C 2.661 178.858 176.094 0.171 0.000 1.056 95 V CA 2.158 64.551 62.300 0.155 0.000 1.022 95 V CB -0.632 31.265 31.823 0.122 0.000 0.641 95 V HN 0.469 nan 8.190 nan 0.000 0.445 96 R N -0.011 120.558 120.500 0.114 0.000 2.081 96 R HA -0.154 4.187 4.340 0.002 0.000 0.235 96 R C 2.368 178.704 176.300 0.061 0.000 1.131 96 R CA 1.600 57.745 56.100 0.076 0.000 0.960 96 R CB -0.493 29.835 30.300 0.047 0.000 0.856 96 R HN 0.494 nan 8.270 nan 0.000 0.436 97 A N 0.124 122.984 122.820 0.067 0.000 1.917 97 A HA -0.229 4.092 4.320 0.002 0.000 0.219 97 A C 2.205 179.827 177.584 0.063 0.000 1.182 97 A CA 2.166 54.236 52.037 0.054 0.000 0.633 97 A CB -0.876 18.158 19.000 0.056 0.000 0.819 97 A HN 0.484 nan 8.150 nan 0.000 0.448 98 S N -0.959 114.804 115.700 0.105 0.000 2.356 98 S HA -0.137 4.333 4.470 0.002 0.000 0.223 98 S C 1.935 176.603 174.600 0.114 0.000 1.032 98 S CA 1.535 59.818 58.200 0.138 0.000 1.005 98 S CB -0.440 62.888 63.200 0.213 0.000 0.867 98 S HN 0.528 nan 8.310 nan 0.000 0.449 99 L N 1.984 123.252 121.223 0.076 0.000 2.046 99 L HA 0.018 4.359 4.340 0.002 0.000 0.208 99 L C 2.118 178.915 176.870 -0.122 0.000 1.077 99 L CA 2.035 56.759 54.840 -0.194 0.000 0.747 99 L CB -1.084 40.703 42.059 -0.453 0.000 0.896 99 L HN 0.352 nan 8.230 nan 0.000 0.432 100 E N -0.682 119.486 120.200 -0.053 0.000 2.118 100 E HA -0.289 4.061 4.350 0.002 0.000 0.195 100 E C 2.286 178.869 176.600 -0.028 0.000 0.992 100 E CA 1.296 57.674 56.400 -0.036 0.000 0.804 100 E CB -0.160 29.532 29.700 -0.012 0.000 0.741 100 E HN 0.444 nan 8.360 nan 0.000 0.458 101 R N 0.625 121.120 120.500 -0.009 0.000 2.073 101 R HA -0.112 4.229 4.340 0.002 0.000 0.234 101 R C 2.393 178.676 176.300 -0.029 0.000 1.134 101 R CA 1.733 57.829 56.100 -0.007 0.000 0.952 101 R CB -0.107 30.206 30.300 0.020 0.000 0.850 101 R HN -0.030 nan 8.270 nan 0.000 0.433 102 S N 0.801 116.487 115.700 -0.023 0.000 2.374 102 S HA -0.150 4.321 4.470 0.002 0.000 0.227 102 S C 1.828 176.362 174.600 -0.110 0.000 1.037 102 S CA 1.453 59.627 58.200 -0.043 0.000 1.024 102 S CB -0.266 62.937 63.200 0.006 0.000 0.861 102 S HN 0.289 nan 8.310 nan 0.000 0.456 103 L N 0.995 122.159 121.223 -0.098 0.000 2.083 103 L HA -0.161 4.180 4.340 0.002 0.000 0.209 103 L C 2.776 179.589 176.870 -0.094 0.000 1.083 103 L CA 1.289 56.072 54.840 -0.094 0.000 0.752 103 L CB -0.549 41.480 42.059 -0.050 0.000 0.899 103 L HN 0.302 nan 8.230 nan 0.000 0.433 104 Q N 0.841 120.596 119.800 -0.074 0.000 2.096 104 Q HA -0.229 4.112 4.340 0.002 0.000 0.204 104 Q C 2.090 178.025 176.000 -0.108 0.000 0.982 104 Q CA 1.822 57.582 55.803 -0.071 0.000 0.850 104 Q CB -0.007 28.702 28.738 -0.048 0.000 0.901 104 Q HN 0.312 nan 8.270 nan 0.000 0.422 105 K N -0.462 119.861 120.400 -0.130 0.000 2.057 105 K HA -0.066 4.255 4.320 0.002 0.000 0.206 105 K C 2.061 178.508 176.600 -0.255 0.000 1.050 105 K CA 1.314 57.503 56.287 -0.164 0.000 0.935 105 K CB -0.114 32.301 32.500 -0.142 0.000 0.715 105 K HN 0.245 nan 8.250 nan 0.000 0.439 106 L N 0.800 121.804 121.223 -0.365 0.000 2.217 106 L HA -0.105 4.236 4.340 0.002 0.000 0.211 106 L C 0.454 177.031 176.870 -0.489 0.000 1.107 106 L CA 0.651 55.081 54.840 -0.682 0.000 0.783 106 L CB -0.309 41.064 42.059 -1.144 0.000 0.919 106 L HN 0.268 nan 8.230 nan 0.000 0.442 107 Q N -0.973 118.695 119.800 -0.220 0.000 2.468 107 Q HA -0.218 4.123 4.340 0.002 0.000 0.289 107 Q C -0.800 175.289 176.000 0.147 0.000 1.299 107 Q CA 0.336 56.110 55.803 -0.047 0.000 0.838 107 Q CB -1.523 27.191 28.738 -0.040 0.000 1.195 107 Q HN 0.205 nan 8.270 nan 0.000 0.456 108 F N -0.357 119.478 119.950 -0.192 0.000 2.507 108 F HA 0.271 4.799 4.527 0.001 0.000 0.327 108 F C 1.404 177.103 175.800 -0.168 0.000 1.068 108 F CA -1.612 56.243 58.000 -0.242 0.000 0.965 108 F CB 1.241 40.019 39.000 -0.369 0.000 1.192 108 F HN -0.126 nan 8.300 nan 0.000 0.476 109 D N 0.477 120.884 120.400 0.010 0.000 2.305 109 D HA -0.041 4.600 4.640 0.002 0.000 0.206 109 D C -0.162 176.250 176.300 0.187 0.000 0.974 109 D CA 1.295 55.347 54.000 0.087 0.000 0.871 109 D CB 0.402 41.278 40.800 0.127 0.000 0.947 109 D HN 0.455 nan 8.370 nan 0.000 0.516 110 Y N -0.975 119.305 120.300 -0.034 0.000 2.818 110 Y HA 0.525 5.076 4.550 0.001 0.000 0.322 110 Y C -0.350 175.569 175.900 0.032 0.000 1.323 110 Y CA -1.744 56.332 58.100 -0.040 0.000 1.090 110 Y CB 0.577 38.989 38.460 -0.079 0.000 1.328 110 Y HN -0.251 nan 8.280 nan 0.000 0.482 111 V N -1.818 118.167 119.914 0.117 0.000 3.096 111 V HA 0.541 4.662 4.120 0.002 0.000 0.319 111 V C -0.418 175.801 176.094 0.208 0.000 1.103 111 V CA -0.427 61.962 62.300 0.149 0.000 1.016 111 V CB 1.841 33.840 31.823 0.293 0.000 1.090 111 V HN 0.869 nan 8.190 nan 0.000 0.449 112 D N 0.458 120.847 120.400 -0.017 0.000 2.183 112 D HA 0.222 4.863 4.640 0.002 0.000 0.205 112 D C 0.031 176.151 176.300 -0.301 0.000 0.962 112 D CA 1.186 54.992 54.000 -0.323 0.000 0.849 112 D CB 0.221 40.324 40.800 -1.162 0.000 0.978 112 D HN 0.424 nan 8.370 nan 0.000 0.488 113 L N -0.478 120.653 121.223 -0.152 0.000 2.455 113 L HA 0.447 4.788 4.340 0.002 0.000 0.264 113 L C -2.188 174.800 176.870 0.197 0.000 0.968 113 L CA -1.101 53.784 54.840 0.075 0.000 0.827 113 L CB 1.823 44.032 42.059 0.250 0.000 1.317 113 L HN -0.163 nan 8.230 nan 0.000 0.407 114 Y N 4.909 125.220 120.300 0.019 0.000 2.338 114 Y HA 0.716 5.268 4.550 0.002 0.000 0.333 114 Y C -1.433 174.476 175.900 0.015 0.000 0.968 114 Y CA -1.222 56.886 58.100 0.014 0.000 1.123 114 Y CB 1.457 39.916 38.460 -0.000 0.000 1.165 114 Y HN 0.549 nan 8.280 nan 0.000 0.452 115 L N 6.047 127.172 121.223 -0.163 0.000 2.330 115 L HA 0.570 4.911 4.340 0.002 0.000 0.271 115 L C -0.296 176.392 176.870 -0.304 0.000 1.013 115 L CA -1.194 53.538 54.840 -0.180 0.000 0.816 115 L CB 2.120 44.108 42.059 -0.118 0.000 1.287 115 L HN 0.474 nan 8.230 nan 0.000 0.435 116 I N 1.117 121.595 120.570 -0.153 0.000 2.505 116 I HA -0.039 4.132 4.170 0.002 0.000 0.287 116 I C 1.211 177.330 176.117 0.003 0.000 1.104 116 I CA 0.153 61.421 61.300 -0.055 0.000 1.387 116 I CB 0.630 38.693 38.000 0.104 0.000 1.404 116 I HN 0.716 nan 8.210 nan 0.000 0.528 117 H N 6.125 125.135 119.070 -0.101 0.000 2.389 117 H HA 0.024 4.581 4.556 0.001 0.000 0.299 117 H C -0.398 174.754 175.328 -0.294 0.000 1.081 117 H CA 1.248 57.206 56.048 -0.150 0.000 1.345 117 H CB 0.413 30.173 29.762 -0.003 0.000 1.393 117 H HN 0.539 nan 8.280 nan 0.000 0.520 118 Y N -1.429 118.921 120.300 0.083 0.000 2.534 118 Y HA 0.248 4.798 4.550 0.001 0.000 0.345 118 Y C -1.980 173.838 175.900 -0.136 0.000 1.031 118 Y CA -2.665 55.371 58.100 -0.106 0.000 1.022 118 Y CB 2.248 40.415 38.460 -0.487 0.000 1.292 118 Y HN 0.020 nan 8.280 nan 0.000 0.459 119 P HA 0.072 nan 4.420 nan 0.000 0.258 119 P C -0.757 176.301 177.300 -0.402 0.000 1.559 119 P CA 0.788 63.673 63.100 -0.357 0.000 0.855 119 P CB -0.177 30.966 31.700 -0.929 0.000 1.594 120 M N 0.189 119.515 119.600 -0.456 0.000 2.007 120 M HA 0.442 4.923 4.480 0.002 0.000 0.285 120 M C -0.090 175.947 176.300 -0.439 0.000 0.893 120 M CA -0.706 54.083 55.300 -0.852 0.000 0.925 120 M CB 2.300 34.233 32.600 -1.111 0.000 1.568 120 M HN -0.151 nan 8.290 nan 0.000 0.414 121 A N 4.208 126.948 122.820 -0.134 0.000 2.498 121 A HA 0.635 4.956 4.320 0.002 0.000 0.239 121 A C -0.430 177.257 177.584 0.173 0.000 1.068 121 A CA 0.153 52.216 52.037 0.043 0.000 0.766 121 A CB 0.365 19.439 19.000 0.124 0.000 1.003 121 A HN 0.879 nan 8.150 nan 0.000 0.497 122 L N 1.508 122.793 121.223 0.104 0.000 2.323 122 L HA 0.433 4.774 4.340 0.002 0.000 0.265 122 L C 0.680 177.626 176.870 0.126 0.000 1.012 122 L CA -1.128 53.815 54.840 0.171 0.000 0.820 122 L CB 1.419 43.549 42.059 0.117 0.000 1.334 122 L HN 0.728 nan 8.230 nan 0.000 0.427 123 K N 2.160 122.633 120.400 0.122 0.000 2.504 123 K HA 0.025 4.346 4.320 0.002 0.000 0.278 123 K C -2.321 174.327 176.600 0.080 0.000 1.025 123 K CA -0.935 55.404 56.287 0.087 0.000 1.093 123 K CB 0.479 33.017 32.500 0.062 0.000 0.873 123 K HN 0.184 nan 8.250 nan 0.000 0.483 124 P HA 0.060 nan 4.420 nan 0.000 0.263 124 P C -0.613 176.723 177.300 0.060 0.000 1.195 124 P CA 0.245 63.383 63.100 0.064 0.000 0.762 124 P CB 0.768 32.489 31.700 0.035 0.000 0.799 125 G N 2.193 111.038 108.800 0.074 0.000 2.361 125 G HA2 0.044 4.005 3.960 0.002 0.000 0.299 125 G HA3 0.044 4.005 3.960 0.002 0.000 0.299 125 G C 0.178 175.128 174.900 0.084 0.000 1.544 125 G CA -0.508 44.633 45.100 0.068 0.000 0.860 125 G HN 0.225 nan 8.290 nan 0.000 0.610 126 E N -0.236 120.006 120.200 0.070 0.000 2.153 126 E HA -0.096 4.255 4.350 0.002 0.000 0.194 126 E C 1.116 177.765 176.600 0.081 0.000 0.988 126 E CA 0.958 57.400 56.400 0.070 0.000 0.811 126 E CB 0.115 29.847 29.700 0.054 0.000 0.746 126 E HN 0.558 nan 8.360 nan 0.000 0.466 127 E N 1.879 122.131 120.200 0.087 0.000 2.406 127 E HA -0.053 4.298 4.350 0.002 0.000 0.258 127 E C 0.553 177.228 176.600 0.125 0.000 1.043 127 E CA 0.047 56.513 56.400 0.110 0.000 0.929 127 E CB 0.189 29.955 29.700 0.109 0.000 0.969 127 E HN -0.096 nan 8.360 nan 0.000 0.462 128 N N 3.618 122.377 118.700 0.098 0.000 2.331 128 N HA -0.071 4.670 4.740 0.002 0.000 0.180 128 N C -0.403 175.005 175.510 -0.171 0.000 1.019 128 N CA 0.715 53.736 53.050 -0.049 0.000 0.881 128 N CB 0.043 38.266 38.487 -0.439 0.000 0.972 128 N HN 0.392 nan 8.380 nan 0.000 0.435 129 F N 1.495 121.579 119.950 0.224 0.000 2.531 129 F HA 0.329 4.857 4.527 0.001 0.000 0.333 129 F C -2.161 173.692 175.800 0.088 0.000 1.292 129 F CA -2.165 55.944 58.000 0.182 0.000 1.184 129 F CB 1.164 40.245 39.000 0.135 0.000 1.426 129 F HN -0.214 nan 8.300 nan 0.000 0.559 130 P HA 0.087 nan 4.420 nan 0.000 0.266 130 P C -0.357 176.971 177.300 0.047 0.000 1.215 130 P CA 0.355 63.513 63.100 0.097 0.000 0.763 130 P CB 1.387 33.129 31.700 0.071 0.000 0.806 131 V N 0.966 120.896 119.914 0.028 0.000 3.019 131 V HA 0.651 4.772 4.120 0.002 0.000 0.317 131 V C 0.047 176.122 176.094 -0.032 0.000 1.094 131 V CA -1.015 61.272 62.300 -0.022 0.000 1.000 131 V CB 1.973 33.786 31.823 -0.017 0.000 1.060 131 V HN 0.500 nan 8.190 nan 0.000 0.443 132 D N 0.711 121.081 120.400 -0.050 0.000 2.564 132 D HA 0.304 4.945 4.640 0.002 0.000 0.273 132 D C 0.628 176.910 176.300 -0.029 0.000 1.192 132 D CA -0.376 53.606 54.000 -0.030 0.000 1.080 132 D CB 0.829 41.615 40.800 -0.023 0.000 1.160 132 D HN 0.571 nan 8.370 nan 0.000 0.607 133 E N -1.326 118.849 120.200 -0.042 0.000 2.268 133 E HA -0.125 4.226 4.350 0.002 0.000 0.195 133 E C 1.247 177.697 176.600 -0.249 0.000 0.995 133 E CA 1.060 57.372 56.400 -0.145 0.000 0.836 133 E CB -0.287 29.293 29.700 -0.201 0.000 0.763 133 E HN 0.439 nan 8.360 nan 0.000 0.491 134 H N -0.713 118.320 119.070 -0.062 0.000 2.539 134 H HA 0.229 4.786 4.556 0.002 0.000 0.269 134 H C 1.070 176.354 175.328 -0.073 0.000 0.980 134 H CA 0.584 56.593 56.048 -0.065 0.000 1.152 134 H CB 0.644 30.363 29.762 -0.071 0.000 1.407 134 H HN 0.314 nan 8.280 nan 0.000 0.564 135 G N 1.752 110.549 108.800 -0.004 0.000 2.176 135 G HA2 -0.280 3.681 3.960 0.002 0.000 0.252 135 G HA3 -0.280 3.681 3.960 0.002 0.000 0.252 135 G C 0.032 174.896 174.900 -0.060 0.000 1.024 135 G CA 0.047 45.126 45.100 -0.035 0.000 0.755 135 G HN 0.305 nan 8.290 nan 0.000 0.507 136 K N -0.403 119.953 120.400 -0.074 0.000 2.123 136 K HA 0.630 4.951 4.320 0.002 0.000 0.259 136 K C 0.905 177.357 176.600 -0.246 0.000 0.960 136 K CA -0.917 55.273 56.287 -0.162 0.000 0.872 136 K CB 1.454 33.848 32.500 -0.176 0.000 1.079 136 K HN 0.156 nan 8.250 nan 0.000 0.440 137 L N 3.315 124.324 121.223 -0.357 0.000 2.485 137 L HA 0.106 4.447 4.340 0.002 0.000 0.275 137 L C 0.188 176.716 176.870 -0.571 0.000 1.207 137 L CA -0.007 54.609 54.840 -0.372 0.000 0.855 137 L CB 0.186 42.048 42.059 -0.329 0.000 1.114 137 L HN 0.452 nan 8.230 nan 0.000 0.485 138 I N 3.569 123.975 120.570 -0.275 0.000 2.281 138 I HA 0.163 4.334 4.170 0.002 0.000 0.293 138 I C 0.042 176.146 176.117 -0.022 0.000 1.085 138 I CA 0.058 61.236 61.300 -0.203 0.000 1.257 138 I CB -0.184 37.773 38.000 -0.072 0.000 1.430 138 I HN 0.316 nan 8.210 nan 0.000 0.489 139 F N 4.152 124.116 119.950 0.023 0.000 2.459 139 F HA 0.171 4.700 4.527 0.002 0.000 0.346 139 F C 0.740 176.567 175.800 0.045 0.000 1.128 139 F CA -0.334 57.708 58.000 0.070 0.000 1.268 139 F CB 0.756 39.758 39.000 0.004 0.000 1.161 139 F HN 0.446 nan 8.300 nan 0.000 0.583 140 D N 0.846 121.431 120.400 0.308 0.000 2.450 140 D HA 0.397 5.038 4.640 0.002 0.000 0.238 140 D C -1.012 175.376 176.300 0.146 0.000 1.020 140 D CA -0.662 53.446 54.000 0.180 0.000 1.010 140 D CB 1.330 42.224 40.800 0.156 0.000 1.342 140 D HN 0.248 nan 8.370 nan 0.000 0.530 141 R N 0.955 121.512 120.500 0.095 0.000 2.409 141 R HA 0.547 4.888 4.340 0.002 0.000 0.313 141 R C -1.236 175.106 176.300 0.070 0.000 0.953 141 R CA -0.762 55.373 56.100 0.059 0.000 0.849 141 R CB 1.323 31.629 30.300 0.009 0.000 1.171 141 R HN 0.206 nan 8.270 nan 0.000 0.458 142 V N 2.040 121.992 119.914 0.064 0.000 2.623 142 V HA 0.115 4.236 4.120 0.002 0.000 0.304 142 V C -0.328 175.775 176.094 0.014 0.000 1.054 142 V CA -1.112 61.204 62.300 0.027 0.000 0.882 142 V CB 2.521 34.361 31.823 0.028 0.000 1.002 142 V HN 0.603 nan 8.190 nan 0.000 0.424 143 D N 2.846 123.243 120.400 -0.005 0.000 2.425 143 D HA 0.170 4.811 4.640 0.002 0.000 0.247 143 D C 1.115 177.430 176.300 0.025 0.000 1.147 143 D CA 0.178 54.180 54.000 0.002 0.000 0.879 143 D CB 1.123 41.922 40.800 -0.002 0.000 1.179 143 D HN 0.449 nan 8.370 nan 0.000 0.456 144 L N 2.807 124.049 121.223 0.032 0.000 2.079 144 L HA -0.233 4.108 4.340 0.002 0.000 0.210 144 L C 2.344 179.310 176.870 0.160 0.000 1.081 144 L CA 0.762 55.657 54.840 0.092 0.000 0.752 144 L CB -0.320 41.768 42.059 0.048 0.000 0.896 144 L HN 0.621 nan 8.230 nan 0.000 0.433 145 C N -0.540 118.826 119.300 0.111 0.000 2.440 145 C HA -0.085 4.376 4.460 0.002 0.000 0.278 145 C C 3.119 178.200 174.990 0.151 0.000 1.295 145 C CA 0.545 59.652 59.018 0.148 0.000 1.738 145 C CB -1.048 26.742 27.740 0.084 0.000 1.987 145 C HN 0.614 nan 8.230 nan 0.000 0.492 146 A N 0.515 123.381 122.820 0.077 0.000 1.902 146 A HA -0.165 4.156 4.320 0.002 0.000 0.217 146 A C 2.206 179.817 177.584 0.045 0.000 1.181 146 A CA 2.482 54.538 52.037 0.031 0.000 0.623 146 A CB -1.084 17.892 19.000 -0.040 0.000 0.818 146 A HN 0.544 nan 8.150 nan 0.000 0.443 147 T N -1.400 113.200 114.554 0.077 0.000 2.746 147 T HA -0.180 4.171 4.350 0.002 0.000 0.267 147 T C 1.624 176.404 174.700 0.134 0.000 1.039 147 T CA 1.102 63.257 62.100 0.092 0.000 1.142 147 T CB -0.354 68.589 68.868 0.124 0.000 0.866 147 T HN 0.679 nan 8.240 nan 0.000 0.444 148 W N 2.030 123.351 121.300 0.035 0.000 2.342 148 W HA -0.137 4.525 4.660 0.003 0.000 0.297 148 W C 1.855 178.403 176.519 0.047 0.000 1.213 148 W CA 1.270 58.638 57.345 0.038 0.000 1.251 148 W CB -0.120 29.366 29.460 0.044 0.000 1.136 148 W HN 0.424 nan 8.180 nan 0.000 0.526 149 E N 0.016 120.246 120.200 0.050 0.000 2.150 149 E HA -0.162 4.189 4.350 0.002 0.000 0.193 149 E C 2.368 178.920 176.600 -0.079 0.000 0.985 149 E CA 1.300 57.687 56.400 -0.022 0.000 0.814 149 E CB -0.299 29.422 29.700 0.035 0.000 0.752 149 E HN 0.215 nan 8.360 nan 0.000 0.466 150 A N 0.690 123.477 122.820 -0.056 0.000 1.968 150 A HA -0.137 4.184 4.320 0.002 0.000 0.217 150 A C 2.055 179.587 177.584 -0.086 0.000 1.169 150 A CA 0.908 52.922 52.037 -0.039 0.000 0.638 150 A CB -0.177 18.827 19.000 0.007 0.000 0.812 150 A HN 0.120 nan 8.150 nan 0.000 0.446 151 M N -0.165 119.312 119.600 -0.206 0.000 2.117 151 M HA -0.130 4.351 4.480 0.002 0.000 0.262 151 M C 1.804 177.902 176.300 -0.336 0.000 1.065 151 M CA 1.406 56.519 55.300 -0.311 0.000 1.114 151 M CB -1.476 30.728 32.600 -0.660 0.000 1.361 151 M HN 0.525 nan 8.290 nan 0.000 0.408 152 E N 0.157 120.127 120.200 -0.383 0.000 2.153 152 E HA -0.166 4.185 4.350 0.002 0.000 0.194 152 E C 2.021 178.618 176.600 -0.004 0.000 0.988 152 E CA 0.940 57.253 56.400 -0.145 0.000 0.811 152 E CB -0.006 29.645 29.700 -0.080 0.000 0.746 152 E HN 0.526 nan 8.360 nan 0.000 0.466 153 K N 0.033 120.411 120.400 -0.037 0.000 2.103 153 K HA -0.045 4.276 4.320 0.002 0.000 0.204 153 K C 2.250 178.843 176.600 -0.012 0.000 1.052 153 K CA 0.892 57.177 56.287 -0.004 0.000 0.945 153 K CB -0.059 32.439 32.500 -0.004 0.000 0.722 153 K HN 0.164 nan 8.250 nan 0.000 0.443 154 C N 1.436 120.720 119.300 -0.027 0.000 2.429 154 C HA -0.076 4.385 4.460 0.002 0.000 0.277 154 C C 2.621 177.579 174.990 -0.053 0.000 1.262 154 C CA 0.626 59.629 59.018 -0.026 0.000 1.733 154 C CB -0.484 27.262 27.740 0.009 0.000 2.010 154 C HN 0.492 nan 8.230 nan 0.000 0.483 155 K N 0.791 121.138 120.400 -0.088 0.000 2.057 155 K HA -0.183 4.138 4.320 0.002 0.000 0.207 155 K C 1.432 177.971 176.600 -0.102 0.000 1.049 155 K CA 1.838 58.036 56.287 -0.149 0.000 0.931 155 K CB -0.214 32.096 32.500 -0.316 0.000 0.714 155 K HN 0.361 nan 8.250 nan 0.000 0.440 156 D N 0.006 120.395 120.400 -0.019 0.000 2.224 156 D HA -0.053 4.588 4.640 0.002 0.000 0.205 156 D C 1.361 177.656 176.300 -0.007 0.000 0.965 156 D CA 0.983 54.997 54.000 0.024 0.000 0.852 156 D CB 0.100 40.950 40.800 0.085 0.000 0.947 156 D HN 0.355 nan 8.370 nan 0.000 0.494 157 A N -0.260 122.549 122.820 -0.018 0.000 2.238 157 A HA 0.361 4.682 4.320 0.002 0.000 0.208 157 A C 1.765 179.327 177.584 -0.037 0.000 1.177 157 A CA 1.031 53.055 52.037 -0.021 0.000 0.804 157 A CB -0.312 18.679 19.000 -0.015 0.000 0.823 157 A HN 0.224 nan 8.150 nan 0.000 0.482 158 G N -0.999 107.765 108.800 -0.060 0.000 2.155 158 G HA2 -0.290 3.671 3.960 0.002 0.000 0.257 158 G HA3 -0.290 3.671 3.960 0.002 0.000 0.257 158 G C 0.745 175.603 174.900 -0.070 0.000 0.983 158 G CA 0.625 45.670 45.100 -0.092 0.000 0.676 158 G HN 0.493 nan 8.290 nan 0.000 0.528 159 L N -0.611 120.586 121.223 -0.043 0.000 2.341 159 L HA 0.270 4.611 4.340 0.002 0.000 0.214 159 L C 1.425 178.297 176.870 0.004 0.000 1.115 159 L CA 1.404 56.236 54.840 -0.014 0.000 0.820 159 L CB 0.284 42.312 42.059 -0.052 0.000 0.944 159 L HN 0.343 nan 8.230 nan 0.000 0.452 160 T N -1.414 113.122 114.554 -0.031 0.000 2.912 160 T HA 0.248 4.599 4.350 0.002 0.000 0.299 160 T C 0.563 175.222 174.700 -0.069 0.000 1.052 160 T CA -0.721 61.375 62.100 -0.007 0.000 0.996 160 T CB 1.523 70.387 68.868 -0.007 0.000 1.070 160 T HN -0.144 nan 8.240 nan 0.000 0.465 161 K N 1.850 122.210 120.400 -0.067 0.000 2.103 161 K HA 0.223 4.544 4.320 0.002 0.000 0.204 161 K C 0.542 177.070 176.600 -0.121 0.000 1.052 161 K CA 0.557 56.764 56.287 -0.133 0.000 0.945 161 K CB 0.008 32.431 32.500 -0.129 0.000 0.722 161 K HN 0.466 nan 8.250 nan 0.000 0.443 162 S N 0.062 115.722 115.700 -0.065 0.000 2.595 162 S HA 0.640 5.111 4.470 0.002 0.000 0.281 162 S C -0.398 174.200 174.600 -0.004 0.000 1.117 162 S CA -0.947 57.228 58.200 -0.042 0.000 0.873 162 S CB 2.080 65.314 63.200 0.057 0.000 1.108 162 S HN 0.237 nan 8.310 nan 0.000 0.477 163 I N -1.092 119.477 120.570 -0.002 0.000 2.689 163 I HA 1.031 5.202 4.170 0.002 0.000 0.299 163 I C 0.052 176.293 176.117 0.205 0.000 1.059 163 I CA -0.782 60.537 61.300 0.031 0.000 1.055 163 I CB 1.946 39.819 38.000 -0.213 0.000 1.243 163 I HN 0.751 nan 8.210 nan 0.000 0.425 164 G N 2.993 111.923 108.800 0.216 0.000 2.782 164 G HA2 0.722 4.683 3.960 0.002 0.000 0.304 164 G HA3 0.722 4.683 3.960 0.002 0.000 0.304 164 G C -1.084 173.876 174.900 0.100 0.000 1.315 164 G CA -0.243 44.986 45.100 0.214 0.000 0.791 164 G HN 1.056 nan 8.290 nan 0.000 0.519 165 V N -3.005 116.827 119.914 -0.137 0.000 3.155 165 V HA 0.957 5.078 4.120 0.002 0.000 0.313 165 V C -0.304 175.667 176.094 -0.205 0.000 1.162 165 V CA -0.615 61.464 62.300 -0.368 0.000 1.048 165 V CB 1.416 32.511 31.823 -1.213 0.000 1.092 165 V HN 1.299 nan 8.190 nan 0.000 0.447 166 S N 0.882 116.503 115.700 -0.131 0.000 2.540 166 S HA 0.525 4.996 4.470 0.002 0.000 0.275 166 S C -0.237 174.489 174.600 0.210 0.000 1.123 166 S CA -0.192 58.023 58.200 0.024 0.000 0.907 166 S CB 0.958 64.112 63.200 -0.076 0.000 1.081 166 S HN 1.254 nan 8.310 nan 0.000 0.476 167 N N 1.306 120.166 118.700 0.266 0.000 2.727 167 N HA -0.157 4.584 4.740 0.002 0.000 0.249 167 N C -1.225 174.493 175.510 0.346 0.000 1.048 167 N CA 0.885 54.157 53.050 0.370 0.000 0.714 167 N CB -1.390 37.322 38.487 0.375 0.000 0.959 167 N HN 0.427 nan 8.380 nan 0.000 0.544 168 F N 1.343 121.314 119.950 0.035 0.000 2.399 168 F HA 0.310 4.837 4.527 -0.000 0.000 0.334 168 F C 1.386 177.188 175.800 0.004 0.000 1.097 168 F CA -1.232 56.750 58.000 -0.030 0.000 1.076 168 F CB 0.849 39.822 39.000 -0.045 0.000 1.162 168 F HN 0.094 nan 8.300 nan 0.000 0.495 169 N N 1.780 120.495 118.700 0.025 0.000 2.405 169 N HA 0.048 4.789 4.740 0.002 0.000 0.269 169 N C 0.835 176.343 175.510 -0.002 0.000 1.249 169 N CA -0.456 52.611 53.050 0.029 0.000 0.974 169 N CB -0.244 38.203 38.487 -0.065 0.000 1.204 169 N HN 0.650 nan 8.380 nan 0.000 0.565 170 Y N -0.022 120.147 120.300 -0.217 0.000 2.165 170 Y HA -0.112 4.442 4.550 0.007 0.000 0.286 170 Y C 1.953 177.607 175.900 -0.411 0.000 1.155 170 Y CA 1.680 59.482 58.100 -0.497 0.000 1.164 170 Y CB -0.045 37.937 38.460 -0.796 0.000 0.978 170 Y HN 0.477 nan 8.280 nan 0.000 0.513 171 R N 0.026 120.179 120.500 -0.578 0.000 2.115 171 R HA -0.137 4.204 4.340 0.002 0.000 0.230 171 R C 2.369 178.435 176.300 -0.390 0.000 1.111 171 R CA 1.646 57.383 56.100 -0.605 0.000 0.976 171 R CB -0.263 29.853 30.300 -0.307 0.000 0.870 171 R HN 0.529 nan 8.270 nan 0.000 0.445 172 Q N 0.354 119.988 119.800 -0.276 0.000 2.083 172 Q HA -0.068 4.272 4.340 0.002 0.000 0.198 172 Q C 2.149 178.151 176.000 0.004 0.000 0.969 172 Q CA 1.098 56.781 55.803 -0.201 0.000 0.838 172 Q CB 0.033 28.524 28.738 -0.411 0.000 0.900 172 Q HN 0.315 nan 8.270 nan 0.000 0.436 173 L N 0.277 121.540 121.223 0.067 0.000 2.017 173 L HA -0.219 4.122 4.340 0.002 0.000 0.208 173 L C 2.367 179.218 176.870 -0.033 0.000 1.073 173 L CA 1.158 56.044 54.840 0.078 0.000 0.745 173 L CB -0.317 41.870 42.059 0.213 0.000 0.894 173 L HN 0.219 nan 8.230 nan 0.000 0.432 174 E N 0.188 120.314 120.200 -0.123 0.000 2.097 174 E HA -0.264 4.087 4.350 0.002 0.000 0.196 174 E C 2.253 178.772 176.600 -0.137 0.000 1.000 174 E CA 1.582 57.888 56.400 -0.156 0.000 0.804 174 E CB -0.129 29.318 29.700 -0.421 0.000 0.740 174 E HN 0.289 nan 8.360 nan 0.000 0.454 175 M N -0.550 118.960 119.600 -0.151 0.000 2.106 175 M HA -0.202 4.279 4.480 0.002 0.000 0.259 175 M C 2.098 178.343 176.300 -0.091 0.000 1.068 175 M CA 1.490 56.726 55.300 -0.107 0.000 1.100 175 M CB -0.280 32.260 32.600 -0.100 0.000 1.351 175 M HN 0.188 nan 8.290 nan 0.000 0.404 176 I N -0.173 120.323 120.570 -0.124 0.000 2.233 176 I HA -0.274 3.897 4.170 0.002 0.000 0.243 176 I C 2.177 178.179 176.117 -0.192 0.000 1.093 176 I CA 1.059 62.222 61.300 -0.228 0.000 1.380 176 I CB -0.341 37.342 38.000 -0.528 0.000 1.067 176 I HN 0.249 nan 8.210 nan 0.000 0.413 177 L N 0.684 121.815 121.223 -0.153 0.000 2.081 177 L HA -0.237 4.104 4.340 0.002 0.000 0.212 177 L C 1.537 178.377 176.870 -0.051 0.000 1.080 177 L CA 1.281 56.068 54.840 -0.090 0.000 0.754 177 L CB -0.606 41.429 42.059 -0.040 0.000 0.893 177 L HN 0.384 nan 8.230 nan 0.000 0.433 178 N N 0.203 118.873 118.700 -0.049 0.000 2.270 178 N HA 0.018 4.759 4.740 0.002 0.000 0.198 178 N C 0.265 175.762 175.510 -0.023 0.000 1.117 178 N CA 0.058 53.090 53.050 -0.030 0.000 0.845 178 N CB 0.185 38.654 38.487 -0.030 0.000 0.980 178 N HN 0.438 nan 8.380 nan 0.000 0.486 179 K N 1.901 122.287 120.400 -0.023 0.000 2.382 179 K HA 0.225 4.546 4.320 0.002 0.000 0.275 179 K C -2.533 174.073 176.600 0.011 0.000 1.009 179 K CA -1.059 55.227 56.287 -0.001 0.000 0.970 179 K CB 0.277 32.788 32.500 0.019 0.000 0.934 179 K HN -0.220 nan 8.250 nan 0.000 0.479 180 P HA 0.066 nan 4.420 nan 0.000 0.267 180 P C 0.251 177.561 177.300 0.017 0.000 1.209 180 P CA 0.690 63.796 63.100 0.010 0.000 0.763 180 P CB 0.807 32.512 31.700 0.008 0.000 0.816 181 G N 2.100 110.904 108.800 0.007 0.000 2.143 181 G HA2 -0.276 3.684 3.960 0.002 0.000 0.248 181 G HA3 -0.276 3.684 3.960 0.002 0.000 0.248 181 G C -0.015 174.888 174.900 0.005 0.000 0.991 181 G CA -0.356 44.745 45.100 0.000 0.000 0.689 181 G HN 0.596 nan 8.290 nan 0.000 0.522 182 L N 0.252 121.488 121.223 0.023 0.000 2.640 182 L HA 0.275 4.616 4.340 0.002 0.000 0.280 182 L C 1.616 178.470 176.870 -0.027 0.000 1.229 182 L CA 1.335 56.206 54.840 0.052 0.000 0.919 182 L CB 0.327 42.417 42.059 0.052 0.000 1.168 182 L HN 0.314 nan 8.230 nan 0.000 0.496 183 K N 4.261 124.610 120.400 -0.084 0.000 2.244 183 K HA 0.120 4.441 4.320 0.002 0.000 0.200 183 K C -0.677 175.569 176.600 -0.589 0.000 1.052 183 K CA 0.501 56.547 56.287 -0.401 0.000 0.980 183 K CB 0.361 32.508 32.500 -0.588 0.000 0.838 183 K HN 0.403 nan 8.250 nan 0.000 0.481 184 Y N 1.335 121.752 120.300 0.195 0.000 2.433 184 Y HA 0.303 4.854 4.550 0.001 0.000 0.337 184 Y C -0.341 175.777 175.900 0.363 0.000 1.026 184 Y CA -1.373 56.858 58.100 0.219 0.000 1.037 184 Y CB 1.425 39.985 38.460 0.167 0.000 1.245 184 Y HN -0.266 nan 8.280 nan 0.000 0.443 185 K N 3.482 124.102 120.400 0.366 0.000 2.168 185 K HA 0.329 4.650 4.320 0.002 0.000 0.258 185 K C -2.586 174.186 176.600 0.287 0.000 1.010 185 K CA -1.655 54.754 56.287 0.203 0.000 0.929 185 K CB 0.258 32.802 32.500 0.074 0.000 0.998 185 K HN 0.283 nan 8.250 nan 0.000 0.479 186 P HA -0.113 nan 4.420 nan 0.000 0.266 186 P C 0.735 178.083 177.300 0.081 0.000 1.195 186 P CA -0.014 63.114 63.100 0.046 0.000 0.768 186 P CB 0.511 32.012 31.700 -0.331 0.000 0.838 187 V N 1.018 121.005 119.914 0.122 0.000 2.878 187 V HA 0.031 4.152 4.120 0.002 0.000 0.250 187 V C 0.665 176.773 176.094 0.023 0.000 1.075 187 V CA 1.048 63.385 62.300 0.061 0.000 1.096 187 V CB -0.947 30.918 31.823 0.070 0.000 0.724 187 V HN 0.679 nan 8.190 nan 0.000 0.467 188 C N -0.492 118.822 119.300 0.023 0.000 3.171 188 C HA 0.803 5.264 4.460 0.002 0.000 0.308 188 C C -0.807 174.169 174.990 -0.023 0.000 1.334 188 C CA -0.822 58.199 59.018 0.005 0.000 1.473 188 C CB 1.053 28.810 27.740 0.028 0.000 1.866 188 C HN 0.428 nan 8.230 nan 0.000 0.465 189 N N 0.987 119.683 118.700 -0.006 0.000 2.399 189 N HA 0.324 5.065 4.740 0.002 0.000 0.280 189 N C -1.271 174.261 175.510 0.036 0.000 1.008 189 N CA 0.037 53.086 53.050 -0.002 0.000 0.894 189 N CB 1.749 40.264 38.487 0.047 0.000 1.273 189 N HN 0.900 nan 8.380 nan 0.000 0.486 190 Q N 3.161 122.992 119.800 0.051 0.000 2.406 190 Q HA 0.445 4.786 4.340 0.002 0.000 0.242 190 Q C -0.794 175.310 176.000 0.174 0.000 1.036 190 Q CA -0.599 55.268 55.803 0.107 0.000 0.904 190 Q CB 0.452 29.253 28.738 0.106 0.000 1.244 190 Q HN 0.524 nan 8.270 nan 0.000 0.478 191 V N 0.252 120.195 119.914 0.048 0.000 3.001 191 V HA 0.507 4.628 4.120 0.002 0.000 0.314 191 V C -0.321 175.396 176.094 -0.629 0.000 1.099 191 V CA -1.242 61.004 62.300 -0.090 0.000 0.989 191 V CB 1.813 33.631 31.823 -0.010 0.000 1.040 191 V HN 0.733 nan 8.190 nan 0.000 0.434 192 E N 0.545 120.151 120.200 -0.989 0.000 2.465 192 E HA 0.281 4.632 4.350 0.002 0.000 0.260 192 E C -0.939 175.407 176.600 -0.423 0.000 0.980 192 E CA 0.212 56.062 56.400 -0.917 0.000 0.927 192 E CB 0.588 30.035 29.700 -0.422 0.000 0.934 192 E HN 0.942 nan 8.360 nan 0.000 0.459 193 C N 6.728 125.855 119.300 -0.288 0.000 2.931 193 C HA 0.517 4.978 4.460 0.002 0.000 0.370 193 C C -1.318 173.600 174.990 -0.121 0.000 1.071 193 C CA -0.380 58.482 59.018 -0.260 0.000 1.266 193 C CB 0.661 28.299 27.740 -0.171 0.000 1.691 193 C HN 0.978 nan 8.230 nan 0.000 0.511 194 H N 2.194 121.295 119.070 0.051 0.000 2.883 194 H HA 0.380 4.937 4.556 0.003 0.000 0.277 194 H C -2.877 172.515 175.328 0.106 0.000 1.451 194 H CA -1.033 55.063 56.048 0.080 0.000 1.157 194 H CB 0.407 30.202 29.762 0.055 0.000 1.851 194 H HN 0.142 nan 8.280 nan 0.000 0.566 195 P HA -0.034 nan 4.420 nan 0.000 0.230 195 P C 0.644 178.081 177.300 0.228 0.000 1.158 195 P CA 1.062 64.186 63.100 0.039 0.000 0.769 195 P CB -0.053 31.509 31.700 -0.230 0.000 0.807 196 Y N -1.375 119.113 120.300 0.314 0.000 2.500 196 Y HA 0.323 4.871 4.550 -0.004 0.000 0.270 196 Y C 1.103 177.027 175.900 0.039 0.000 1.134 196 Y CA -0.353 57.868 58.100 0.201 0.000 1.293 196 Y CB -0.082 38.526 38.460 0.247 0.000 1.063 196 Y HN -0.129 nan 8.280 nan 0.000 0.534 197 L N 1.502 122.681 121.223 -0.074 0.000 2.448 197 L HA 0.289 4.630 4.340 0.002 0.000 0.257 197 L C 0.438 177.138 176.870 -0.283 0.000 1.504 197 L CA -0.205 54.473 54.840 -0.270 0.000 0.852 197 L CB -0.011 41.792 42.059 -0.426 0.000 1.051 197 L HN 0.015 nan 8.230 nan 0.000 0.518 198 N N 0.148 118.793 118.700 -0.092 0.000 2.550 198 N HA -0.095 4.646 4.740 0.002 0.000 0.186 198 N C 0.261 175.730 175.510 -0.067 0.000 1.110 198 N CA 0.448 53.485 53.050 -0.022 0.000 0.912 198 N CB -0.071 38.485 38.487 0.116 0.000 0.968 198 N HN 0.532 nan 8.380 nan 0.000 0.448 199 Q N -1.790 117.954 119.800 -0.094 0.000 2.461 199 Q HA -0.281 4.060 4.340 0.002 0.000 0.273 199 Q C 0.683 176.627 176.000 -0.094 0.000 1.163 199 Q CA 1.005 56.755 55.803 -0.087 0.000 0.929 199 Q CB -2.146 26.539 28.738 -0.088 0.000 1.334 199 Q HN 0.523 nan 8.270 nan 0.000 0.499 200 M N 0.557 120.099 119.600 -0.097 0.000 2.088 200 M HA -0.221 4.260 4.480 0.002 0.000 0.256 200 M C 1.868 178.063 176.300 -0.174 0.000 1.071 200 M CA 2.286 57.519 55.300 -0.112 0.000 1.097 200 M CB -0.019 32.526 32.600 -0.091 0.000 1.315 200 M HN 0.243 nan 8.290 nan 0.000 0.406 201 K N -0.879 119.344 120.400 -0.295 0.000 2.062 201 K HA -0.124 4.197 4.320 0.002 0.000 0.205 201 K C 1.942 178.266 176.600 -0.459 0.000 1.051 201 K CA 1.425 57.366 56.287 -0.577 0.000 0.941 201 K CB -0.616 31.177 32.500 -1.179 0.000 0.719 201 K HN 0.303 nan 8.250 nan 0.000 0.440 202 L N 1.558 122.645 121.223 -0.227 0.000 2.093 202 L HA -0.109 4.232 4.340 0.002 0.000 0.208 202 L C 2.108 179.054 176.870 0.126 0.000 1.085 202 L CA 1.118 56.025 54.840 0.112 0.000 0.755 202 L CB -0.425 41.744 42.059 0.183 0.000 0.904 202 L HN 0.057 nan 8.230 nan 0.000 0.435 203 L N -0.297 120.932 121.223 0.010 0.000 1.989 203 L HA -0.241 4.100 4.340 0.002 0.000 0.211 203 L C 1.994 178.857 176.870 -0.010 0.000 1.071 203 L CA 2.220 57.053 54.840 -0.012 0.000 0.749 203 L CB -0.948 41.073 42.059 -0.063 0.000 0.890 203 L HN 0.320 nan 8.230 nan 0.000 0.431 204 D N -1.336 119.044 120.400 -0.033 0.000 2.116 204 D HA -0.282 4.359 4.640 0.002 0.000 0.193 204 D C 1.929 178.244 176.300 0.025 0.000 0.998 204 D CA 1.909 55.894 54.000 -0.025 0.000 0.836 204 D CB -0.251 40.520 40.800 -0.049 0.000 0.951 204 D HN 0.416 nan 8.370 nan 0.000 0.449 205 F N 0.697 120.636 119.950 -0.017 0.000 2.075 205 F HA -0.236 4.290 4.527 -0.002 0.000 0.297 205 F C 2.128 177.970 175.800 0.070 0.000 1.113 205 F CA 1.116 59.166 58.000 0.084 0.000 1.218 205 F CB -0.616 38.529 39.000 0.243 0.000 0.984 205 F HN 0.066 nan 8.300 nan 0.000 0.472 206 C N 1.028 120.319 119.300 -0.014 0.000 2.413 206 C HA -0.179 4.282 4.460 0.002 0.000 0.276 206 C C 2.731 177.605 174.990 -0.192 0.000 1.236 206 C CA 1.394 60.336 59.018 -0.127 0.000 1.735 206 C CB -1.164 26.591 27.740 0.026 0.000 2.031 206 C HN 0.457 nan 8.230 nan 0.000 0.474 207 K N 1.275 121.599 120.400 -0.127 0.000 2.152 207 K HA -0.147 4.174 4.320 0.002 0.000 0.206 207 K C 2.157 178.669 176.600 -0.147 0.000 1.048 207 K CA 1.834 58.052 56.287 -0.114 0.000 0.933 207 K CB -0.243 32.207 32.500 -0.083 0.000 0.721 207 K HN 0.675 nan 8.250 nan 0.000 0.447 208 S N 0.531 116.111 115.700 -0.201 0.000 2.453 208 S HA -0.014 4.457 4.470 0.002 0.000 0.231 208 S C 1.394 175.851 174.600 -0.237 0.000 1.005 208 S CA 0.727 58.814 58.200 -0.189 0.000 0.949 208 S CB 0.128 63.229 63.200 -0.166 0.000 0.774 208 S HN 0.063 nan 8.310 nan 0.000 0.510 209 K N 1.091 121.288 120.400 -0.339 0.000 2.372 209 K HA 0.190 4.511 4.320 0.002 0.000 0.200 209 K C -0.399 176.098 176.600 -0.172 0.000 1.022 209 K CA 0.230 56.345 56.287 -0.287 0.000 1.125 209 K CB -0.121 32.126 32.500 -0.423 0.000 0.855 209 K HN 0.337 nan 8.250 nan 0.000 0.524 210 D N 0.800 121.116 120.400 -0.140 0.000 2.907 210 D HA -0.190 4.451 4.640 0.002 0.000 0.226 210 D C -0.326 175.925 176.300 -0.082 0.000 1.141 210 D CA 0.684 54.628 54.000 -0.093 0.000 0.779 210 D CB -1.600 39.158 40.800 -0.069 0.000 1.095 210 D HN 0.310 nan 8.370 nan 0.000 0.430 211 I N 0.731 121.242 120.570 -0.099 0.000 2.339 211 I HA 0.217 4.388 4.170 0.002 0.000 0.290 211 I C 0.717 176.802 176.117 -0.052 0.000 0.994 211 I CA -0.933 60.326 61.300 -0.069 0.000 1.191 211 I CB 1.934 39.891 38.000 -0.072 0.000 1.343 211 I HN -0.308 nan 8.210 nan 0.000 0.458 212 V N 7.169 127.061 119.914 -0.037 0.000 2.488 212 V HA 0.133 4.254 4.120 0.002 0.000 0.277 212 V C 0.197 176.281 176.094 -0.016 0.000 1.046 212 V CA -0.440 61.840 62.300 -0.033 0.000 0.986 212 V CB 1.523 33.326 31.823 -0.033 0.000 0.989 212 V HN 0.490 nan 8.190 nan 0.000 0.475 213 L N 6.773 127.985 121.223 -0.018 0.000 2.315 213 L HA 0.349 4.690 4.340 0.002 0.000 0.283 213 L C -0.307 176.558 176.870 -0.009 0.000 1.089 213 L CA 0.076 54.911 54.840 -0.009 0.000 0.833 213 L CB 0.876 42.922 42.059 -0.021 0.000 1.170 213 L HN 0.459 nan 8.230 nan 0.000 0.442 214 V N 5.737 125.659 119.914 0.014 0.000 2.383 214 V HA 0.512 4.633 4.120 0.002 0.000 0.275 214 V C 0.562 176.671 176.094 0.025 0.000 1.036 214 V CA -0.446 61.874 62.300 0.033 0.000 0.889 214 V CB 1.067 32.934 31.823 0.075 0.000 0.985 214 V HN 0.873 nan 8.190 nan 0.000 0.459 215 A N 5.800 128.621 122.820 0.002 0.000 2.290 215 A HA 0.784 5.105 4.320 0.002 0.000 0.310 215 A C -0.630 176.983 177.584 0.048 0.000 1.202 215 A CA -0.458 51.557 52.037 -0.035 0.000 0.837 215 A CB 0.402 19.367 19.000 -0.057 0.000 1.139 215 A HN 0.935 nan 8.150 nan 0.000 0.509 216 Y N -0.437 119.886 120.300 0.038 0.000 2.654 216 Y HA 0.669 5.222 4.550 0.006 0.000 0.327 216 Y C 1.050 177.014 175.900 0.106 0.000 1.122 216 Y CA -0.832 57.295 58.100 0.045 0.000 1.227 216 Y CB 0.630 39.116 38.460 0.043 0.000 1.370 216 Y HN 1.451 nan 8.280 nan 0.000 0.528 217 G N -0.079 108.954 108.800 0.388 0.000 2.168 217 G HA2 -0.309 3.652 3.960 0.002 0.000 0.257 217 G HA3 -0.309 3.652 3.960 0.002 0.000 0.257 217 G C 0.567 175.585 174.900 0.197 0.000 0.997 217 G CA 0.506 45.782 45.100 0.293 0.000 0.708 217 G HN 0.761 nan 8.290 nan 0.000 0.520 218 V N -0.236 119.754 119.914 0.128 0.000 2.568 218 V HA -0.056 4.065 4.120 0.002 0.000 0.253 218 V C 2.151 178.278 176.094 0.054 0.000 1.072 218 V CA 2.131 64.491 62.300 0.102 0.000 1.084 218 V CB -0.145 31.709 31.823 0.053 0.000 0.676 218 V HN 0.538 nan 8.190 nan 0.000 0.469 219 L N -0.225 120.993 121.223 -0.009 0.000 3.141 219 L HA 0.487 4.828 4.340 0.002 0.000 0.267 219 L C 1.332 178.092 176.870 -0.183 0.000 1.281 219 L CA 0.527 55.319 54.840 -0.079 0.000 1.037 219 L CB 0.206 42.224 42.059 -0.068 0.000 1.407 219 L HN 0.392 nan 8.230 nan 0.000 0.566 220 G N 0.447 109.098 108.800 -0.248 0.000 2.157 220 G HA2 -0.315 3.646 3.960 0.002 0.000 0.248 220 G HA3 -0.315 3.646 3.960 0.002 0.000 0.248 220 G C 0.343 174.865 174.900 -0.629 0.000 0.979 220 G CA 0.607 45.359 45.100 -0.581 0.000 0.650 220 G HN 0.737 nan 8.290 nan 0.000 0.529 221 T N -3.823 110.588 114.554 -0.238 0.000 0.541 221 T HA -0.227 4.124 4.350 0.002 0.000 0.774 221 T C 0.622 175.146 174.700 -0.293 0.000 0.992 221 T CA 1.383 63.411 62.100 -0.120 0.000 4.077 221 T CB -0.913 68.003 68.868 0.081 0.000 2.303 221 T HN 1.139 nan 8.240 nan 0.000 0.398 222 Q N 1.039 120.561 119.800 -0.463 0.000 2.557 222 Q HA 0.065 4.406 4.340 0.002 0.000 0.217 222 Q C 1.064 176.676 176.000 -0.647 0.000 0.978 222 Q CA 0.674 56.063 55.803 -0.690 0.000 0.950 222 Q CB -0.254 27.882 28.738 -1.004 0.000 0.991 222 Q HN 0.679 nan 8.270 nan 0.000 0.533 223 R N -0.048 120.207 120.500 -0.409 0.000 3.333 223 R HA -0.186 4.155 4.340 0.002 0.000 0.256 223 R C -1.178 175.105 176.300 -0.028 0.000 1.010 223 R CA 0.218 56.231 56.100 -0.145 0.000 0.680 223 R CB -2.573 27.645 30.300 -0.137 0.000 1.102 223 R HN 0.281 nan 8.270 nan 0.000 0.440 224 Y N 0.360 120.711 120.300 0.085 0.000 2.721 224 Y HA 0.109 4.660 4.550 0.001 0.000 0.329 224 Y C 1.880 177.910 175.900 0.217 0.000 1.211 224 Y CA 0.614 58.787 58.100 0.122 0.000 1.512 224 Y CB 0.316 38.826 38.460 0.083 0.000 1.249 224 Y HN 0.259 nan 8.280 nan 0.000 0.549 225 G N 1.685 110.662 108.800 0.295 0.000 2.225 225 G HA2 0.322 4.283 3.960 0.002 0.000 0.245 225 G HA3 0.322 4.283 3.960 0.002 0.000 0.245 225 G C 1.019 176.084 174.900 0.274 0.000 1.249 225 G CA 0.108 45.343 45.100 0.224 0.000 0.919 225 G HN 1.450 nan 8.290 nan 0.000 0.486 226 G N 1.503 110.403 108.800 0.167 0.000 2.179 226 G HA2 -0.296 3.665 3.960 0.002 0.000 0.260 226 G HA3 -0.296 3.665 3.960 0.002 0.000 0.260 226 G C 0.798 175.603 174.900 -0.159 0.000 0.977 226 G CA 0.919 46.019 45.100 0.000 0.000 0.641 226 G HN 0.713 nan 8.290 nan 0.000 0.533 227 W N -0.939 120.464 121.300 0.171 0.000 3.471 227 W HA 0.556 5.216 4.660 0.000 0.000 0.230 227 W C 0.827 177.507 176.519 0.268 0.000 1.105 227 W CA 0.319 57.805 57.345 0.235 0.000 1.631 227 W CB 0.566 30.171 29.460 0.242 0.000 0.848 227 W HN 0.182 nan 8.180 nan 0.000 0.766 228 V N 1.989 122.198 119.914 0.491 0.000 2.483 228 V HA 0.170 4.291 4.120 0.002 0.000 0.295 228 V C -0.441 175.815 176.094 0.270 0.000 1.035 228 V CA -0.812 61.722 62.300 0.391 0.000 0.896 228 V CB 1.429 33.472 31.823 0.366 0.000 0.986 228 V HN -0.158 nan 8.190 nan 0.000 0.447 229 D N 3.100 123.649 120.400 0.249 0.000 2.382 229 D HA 0.025 4.666 4.640 0.002 0.000 0.259 229 D C 0.791 177.190 176.300 0.164 0.000 1.224 229 D CA 0.268 54.376 54.000 0.180 0.000 0.894 229 D CB 1.500 42.396 40.800 0.161 0.000 1.127 229 D HN 0.542 nan 8.370 nan 0.000 0.487 230 Q N 2.766 122.638 119.800 0.121 0.000 2.436 230 Q HA 0.087 4.428 4.340 0.002 0.000 0.209 230 Q C 0.742 176.793 176.000 0.086 0.000 0.965 230 Q CA 0.766 56.627 55.803 0.097 0.000 0.910 230 Q CB 0.150 28.932 28.738 0.074 0.000 0.980 230 Q HN 0.485 nan 8.270 nan 0.000 0.491 231 N N -0.447 118.308 118.700 0.091 0.000 2.230 231 N HA 0.040 4.781 4.740 0.002 0.000 0.202 231 N C -0.389 175.180 175.510 0.099 0.000 1.119 231 N CA 0.246 53.344 53.050 0.079 0.000 0.851 231 N CB 0.548 39.071 38.487 0.060 0.000 0.990 231 N HN 0.155 nan 8.380 nan 0.000 0.497 232 S N 1.755 117.543 115.700 0.146 0.000 2.584 232 S HA 0.267 4.738 4.470 0.002 0.000 0.270 232 S C -2.384 172.346 174.600 0.216 0.000 1.346 232 S CA -1.055 57.256 58.200 0.185 0.000 1.018 232 S CB 0.514 63.887 63.200 0.288 0.000 0.899 232 S HN 0.031 nan 8.310 nan 0.000 0.542 233 P HA 0.106 nan 4.420 nan 0.000 0.266 233 P C -0.715 176.777 177.300 0.320 0.000 1.195 233 P CA -0.323 62.918 63.100 0.234 0.000 0.768 233 P CB 0.204 32.035 31.700 0.219 0.000 0.838 234 V N 5.107 125.127 119.914 0.177 0.000 2.389 234 V HA -0.038 4.083 4.120 0.002 0.000 0.264 234 V C 1.994 178.132 176.094 0.074 0.000 1.049 234 V CA -0.122 62.214 62.300 0.060 0.000 0.932 234 V CB 0.374 32.197 31.823 -0.001 0.000 1.011 234 V HN 0.535 nan 8.190 nan 0.000 0.475 235 L N 5.865 127.083 121.223 -0.008 0.000 1.997 235 L HA -0.177 4.164 4.340 0.002 0.000 0.216 235 L C 1.840 178.614 176.870 -0.159 0.000 1.074 235 L CA 2.136 56.880 54.840 -0.161 0.000 0.763 235 L CB -0.291 41.585 42.059 -0.306 0.000 0.890 235 L HN 0.617 nan 8.230 nan 0.000 0.434 236 L N -0.329 120.820 121.223 -0.124 0.000 2.622 236 L HA -0.083 4.258 4.340 0.002 0.000 0.233 236 L C 1.015 177.858 176.870 -0.045 0.000 1.156 236 L CA 0.264 55.050 54.840 -0.090 0.000 0.866 236 L CB -0.691 41.319 42.059 -0.082 0.000 0.980 236 L HN 0.335 nan 8.230 nan 0.000 0.448 237 D N -0.577 119.815 120.400 -0.014 0.000 2.339 237 D HA -0.021 4.620 4.640 0.002 0.000 0.217 237 D C 0.743 177.067 176.300 0.041 0.000 1.050 237 D CA 0.164 54.174 54.000 0.016 0.000 0.856 237 D CB 0.114 40.933 40.800 0.031 0.000 0.922 237 D HN 0.129 nan 8.370 nan 0.000 0.518 238 E N 1.990 122.216 120.200 0.042 0.000 2.585 238 E HA -0.038 4.313 4.350 0.002 0.000 0.252 238 E C -1.659 174.967 176.600 0.043 0.000 0.981 238 E CA -1.125 55.322 56.400 0.079 0.000 0.943 238 E CB 1.076 30.799 29.700 0.037 0.000 0.923 238 E HN -0.069 nan 8.360 nan 0.000 0.486 239 P HA -0.248 nan 4.420 nan 0.000 0.216 239 P C 1.203 178.519 177.300 0.025 0.000 1.157 239 P CA 1.829 64.950 63.100 0.035 0.000 0.880 239 P CB -0.028 31.695 31.700 0.038 0.000 0.791 240 V N -3.077 116.854 119.914 0.027 0.000 2.878 240 V HA -0.045 4.076 4.120 0.002 0.000 0.250 240 V C 2.025 178.122 176.094 0.005 0.000 1.075 240 V CA 0.959 63.270 62.300 0.019 0.000 1.096 240 V CB -1.348 30.487 31.823 0.019 0.000 0.724 240 V HN -0.025 nan 8.190 nan 0.000 0.467 241 L N 1.456 122.671 121.223 -0.015 0.000 2.042 241 L HA -0.046 4.295 4.340 0.002 0.000 0.210 241 L C 2.861 179.730 176.870 -0.001 0.000 1.076 241 L CA 2.037 56.862 54.840 -0.025 0.000 0.749 241 L CB -1.368 40.658 42.059 -0.054 0.000 0.893 241 L HN 0.511 nan 8.230 nan 0.000 0.432 242 G N -0.761 108.040 108.800 0.003 0.000 2.418 242 G HA2 -0.217 3.744 3.960 0.002 0.000 0.217 242 G HA3 -0.217 3.744 3.960 0.002 0.000 0.217 242 G C 1.700 176.610 174.900 0.016 0.000 1.158 242 G CA 0.940 46.044 45.100 0.007 0.000 0.771 242 G HN 0.416 nan 8.290 nan 0.000 0.545 243 S N 0.091 115.805 115.700 0.023 0.000 2.387 243 S HA -0.019 4.452 4.470 0.002 0.000 0.226 243 S C 2.191 176.826 174.600 0.058 0.000 1.026 243 S CA 1.186 59.404 58.200 0.031 0.000 0.972 243 S CB -0.203 63.014 63.200 0.028 0.000 0.814 243 S HN 0.381 nan 8.310 nan 0.000 0.477 244 M N 1.712 121.359 119.600 0.079 0.000 2.175 244 M HA -0.034 4.447 4.480 0.002 0.000 0.264 244 M C 2.207 178.633 176.300 0.210 0.000 1.063 244 M CA 1.313 56.714 55.300 0.168 0.000 1.119 244 M CB -0.378 32.300 32.600 0.130 0.000 1.377 244 M HN 0.373 nan 8.290 nan 0.000 0.415 245 A N 0.741 123.617 122.820 0.094 0.000 1.892 245 A HA -0.272 4.049 4.320 0.002 0.000 0.218 245 A C 2.123 179.732 177.584 0.041 0.000 1.188 245 A CA 2.294 54.360 52.037 0.048 0.000 0.631 245 A CB -0.895 18.107 19.000 0.004 0.000 0.822 245 A HN 0.617 nan 8.150 nan 0.000 0.447 246 K N 0.021 120.438 120.400 0.030 0.000 2.009 246 K HA -0.246 4.075 4.320 0.002 0.000 0.210 246 K C 2.204 178.801 176.600 -0.005 0.000 1.049 246 K CA 1.988 58.279 56.287 0.006 0.000 0.929 246 K CB -0.287 32.214 32.500 0.002 0.000 0.714 246 K HN 0.447 nan 8.250 nan 0.000 0.440 247 K N -0.304 120.100 120.400 0.007 0.000 2.044 247 K HA -0.214 4.107 4.320 0.002 0.000 0.210 247 K C 1.657 178.131 176.600 -0.209 0.000 1.049 247 K CA 1.960 58.193 56.287 -0.091 0.000 0.927 247 K CB -0.249 32.203 32.500 -0.080 0.000 0.713 247 K HN 0.274 nan 8.250 nan 0.000 0.443 248 Y N 0.667 120.935 120.300 -0.052 0.000 2.490 248 Y HA 0.088 4.637 4.550 -0.000 0.000 0.281 248 Y C 0.403 176.203 175.900 -0.167 0.000 1.174 248 Y CA 0.513 58.554 58.100 -0.098 0.000 1.295 248 Y CB -0.266 38.116 38.460 -0.130 0.000 1.062 248 Y HN 0.290 nan 8.280 nan 0.000 0.522 249 N N 1.234 119.917 118.700 -0.028 0.000 2.725 249 N HA -0.229 4.512 4.740 0.002 0.000 0.251 249 N C -0.215 175.221 175.510 -0.123 0.000 1.031 249 N CA -0.180 52.833 53.050 -0.063 0.000 0.720 249 N CB -0.192 38.260 38.487 -0.058 0.000 0.930 249 N HN 0.219 nan 8.380 nan 0.000 0.543 250 R N -0.504 119.903 120.500 -0.156 0.000 3.460 250 R HA 0.527 4.868 4.340 0.002 0.000 0.219 250 R C 0.196 176.422 176.300 -0.124 0.000 1.633 250 R CA 0.330 56.282 56.100 -0.246 0.000 0.940 250 R CB -0.140 29.811 30.300 -0.582 0.000 1.845 250 R HN 0.336 nan 8.270 nan 0.000 0.528 251 T N -2.057 112.434 114.554 -0.105 0.000 2.906 251 T HA 0.379 4.730 4.350 0.002 0.000 0.295 251 T C -2.305 172.378 174.700 -0.028 0.000 1.061 251 T CA -1.871 60.201 62.100 -0.047 0.000 1.000 251 T CB 2.543 71.393 68.868 -0.030 0.000 1.103 251 T HN 0.020 nan 8.240 nan 0.000 0.486 252 P HA -0.161 nan 4.420 nan 0.000 0.216 252 P C 1.748 179.039 177.300 -0.014 0.000 1.157 252 P CA 2.084 65.172 63.100 -0.020 0.000 0.880 252 P CB -0.256 31.427 31.700 -0.027 0.000 0.791 253 A N -0.946 121.868 122.820 -0.010 0.000 1.908 253 A HA -0.203 4.118 4.320 0.002 0.000 0.218 253 A C 2.261 179.867 177.584 0.037 0.000 1.181 253 A CA 1.631 53.669 52.037 0.003 0.000 0.627 253 A CB -1.673 17.330 19.000 0.006 0.000 0.818 253 A HN 0.140 nan 8.150 nan 0.000 0.445 254 L N -0.413 120.844 121.223 0.057 0.000 2.093 254 L HA -0.152 4.189 4.340 0.002 0.000 0.208 254 L C 2.368 179.398 176.870 0.267 0.000 1.085 254 L CA 0.516 55.446 54.840 0.150 0.000 0.755 254 L CB -0.375 41.746 42.059 0.103 0.000 0.904 254 L HN 0.329 nan 8.230 nan 0.000 0.435 255 I N 0.276 120.942 120.570 0.160 0.000 2.142 255 I HA -0.271 3.900 4.170 0.002 0.000 0.240 255 I C 2.848 179.008 176.117 0.072 0.000 1.078 255 I CA 1.762 63.136 61.300 0.123 0.000 1.343 255 I CB -1.593 36.422 38.000 0.024 0.000 1.046 255 I HN 0.177 nan 8.210 nan 0.000 0.405 256 A N 0.768 123.611 122.820 0.038 0.000 1.933 256 A HA -0.157 4.164 4.320 0.002 0.000 0.218 256 A C 2.432 180.065 177.584 0.080 0.000 1.175 256 A CA 1.355 53.418 52.037 0.043 0.000 0.628 256 A CB -0.811 18.189 19.000 -0.001 0.000 0.814 256 A HN 0.403 nan 8.150 nan 0.000 0.444 257 L N -1.432 119.815 121.223 0.039 0.000 2.005 257 L HA -0.151 4.190 4.340 0.002 0.000 0.207 257 L C 2.739 179.568 176.870 -0.069 0.000 1.072 257 L CA 1.736 56.570 54.840 -0.010 0.000 0.744 257 L CB -0.433 41.610 42.059 -0.026 0.000 0.895 257 L HN 0.331 nan 8.230 nan 0.000 0.433 258 R N -0.549 119.890 120.500 -0.101 0.000 2.096 258 R HA -0.253 4.088 4.340 0.002 0.000 0.235 258 R C 2.288 178.494 176.300 -0.158 0.000 1.127 258 R CA 1.471 57.415 56.100 -0.259 0.000 0.968 258 R CB -0.886 29.074 30.300 -0.566 0.000 0.861 258 R HN 0.324 nan 8.270 nan 0.000 0.440 259 Y N 0.891 121.093 120.300 -0.164 0.000 2.102 259 Y HA -0.329 4.215 4.550 -0.010 0.000 0.280 259 Y C 1.829 177.664 175.900 -0.108 0.000 1.178 259 Y CA 2.231 60.260 58.100 -0.119 0.000 1.146 259 Y CB -0.158 38.255 38.460 -0.078 0.000 0.968 259 Y HN 0.178 nan 8.280 nan 0.000 0.504 260 Q N -0.932 118.763 119.800 -0.175 0.000 2.096 260 Q HA -0.084 4.257 4.340 0.002 0.000 0.197 260 Q C 2.319 178.185 176.000 -0.224 0.000 0.964 260 Q CA 0.863 56.507 55.803 -0.264 0.000 0.838 260 Q CB -0.623 28.044 28.738 -0.118 0.000 0.906 260 Q HN 0.416 nan 8.270 nan 0.000 0.444 261 L N 1.502 122.614 121.223 -0.185 0.000 2.089 261 L HA -0.215 4.126 4.340 0.002 0.000 0.213 261 L C 2.013 178.782 176.870 -0.170 0.000 1.079 261 L CA 1.809 56.546 54.840 -0.172 0.000 0.758 261 L CB -0.790 41.141 42.059 -0.214 0.000 0.891 261 L HN 0.302 nan 8.230 nan 0.000 0.433 262 Q N -1.306 118.374 119.800 -0.201 0.000 2.444 262 Q HA -0.001 4.340 4.340 0.002 0.000 0.206 262 Q C 1.377 177.268 176.000 -0.182 0.000 0.948 262 Q CA 0.134 55.834 55.803 -0.173 0.000 0.946 262 Q CB 0.127 28.770 28.738 -0.159 0.000 1.027 262 Q HN 0.444 nan 8.270 nan 0.000 0.513 263 R N -0.499 119.862 120.500 -0.232 0.000 2.393 263 R HA 0.125 4.466 4.340 0.002 0.000 0.244 263 R C 0.627 176.832 176.300 -0.158 0.000 0.920 263 R CA 0.476 56.439 56.100 -0.228 0.000 1.076 263 R CB 0.783 30.874 30.300 -0.348 0.000 1.119 263 R HN 0.298 nan 8.270 nan 0.000 0.524 264 G N 1.888 110.611 108.800 -0.129 0.000 2.147 264 G HA2 -0.273 3.688 3.960 0.002 0.000 0.244 264 G HA3 -0.273 3.688 3.960 0.002 0.000 0.244 264 G C 0.104 174.954 174.900 -0.084 0.000 1.005 264 G CA -0.028 45.017 45.100 -0.091 0.000 0.713 264 G HN 0.251 nan 8.290 nan 0.000 0.515 265 I N 0.278 120.788 120.570 -0.100 0.000 2.428 265 I HA 0.413 4.584 4.170 0.002 0.000 0.296 265 I C 0.783 176.870 176.117 -0.051 0.000 0.985 265 I CA -1.067 60.185 61.300 -0.081 0.000 1.260 265 I CB 1.839 39.775 38.000 -0.107 0.000 1.389 265 I HN -0.107 nan 8.210 nan 0.000 0.484 266 V N 6.969 126.869 119.914 -0.023 0.000 2.461 266 V HA 0.195 4.316 4.120 0.002 0.000 0.275 266 V C 0.032 176.130 176.094 0.007 0.000 1.047 266 V CA -0.404 61.903 62.300 0.012 0.000 0.955 266 V CB 1.399 33.245 31.823 0.038 0.000 0.988 266 V HN 0.347 nan 8.190 nan 0.000 0.471 267 V N 7.023 126.937 119.914 -0.001 0.000 2.417 267 V HA 0.434 4.555 4.120 0.002 0.000 0.291 267 V C 0.059 176.135 176.094 -0.028 0.000 1.024 267 V CA -0.470 61.820 62.300 -0.016 0.000 0.861 267 V CB 1.645 33.446 31.823 -0.036 0.000 0.985 267 V HN 0.620 nan 8.190 nan 0.000 0.436 268 L N 5.041 126.247 121.223 -0.029 0.000 2.379 268 L HA 0.608 4.949 4.340 0.002 0.000 0.269 268 L C 0.001 176.836 176.870 -0.059 0.000 1.084 268 L CA -0.336 54.456 54.840 -0.079 0.000 0.802 268 L CB 1.474 43.501 42.059 -0.053 0.000 1.175 268 L HN 0.941 nan 8.230 nan 0.000 0.448 269 N N -0.795 117.828 118.700 -0.128 0.000 2.405 269 N HA 0.542 5.283 4.740 0.002 0.000 0.274 269 N C -1.481 173.827 175.510 -0.336 0.000 1.170 269 N CA -0.701 52.275 53.050 -0.123 0.000 0.848 269 N CB 2.285 40.779 38.487 0.011 0.000 1.629 269 N HN 0.356 nan 8.380 nan 0.000 0.481 270 T N 0.499 114.880 114.554 -0.287 0.000 2.886 270 T HA 0.673 5.024 4.350 0.002 0.000 0.292 270 T C -1.446 173.193 174.700 -0.102 0.000 1.012 270 T CA -0.620 61.236 62.100 -0.406 0.000 0.982 270 T CB 1.484 70.095 68.868 -0.429 0.000 1.018 270 T HN 0.575 nan 8.240 nan 0.000 0.451 271 S N 1.399 117.147 115.700 0.080 0.000 2.569 271 S HA 0.549 5.020 4.470 0.002 0.000 0.280 271 S C 0.325 174.990 174.600 0.109 0.000 1.111 271 S CA -0.764 57.476 58.200 0.067 0.000 0.887 271 S CB 0.953 64.205 63.200 0.086 0.000 1.095 271 S HN 0.632 nan 8.310 nan 0.000 0.476 272 L N 2.048 123.297 121.223 0.043 0.000 2.591 272 L HA 0.322 4.663 4.340 0.002 0.000 0.228 272 L C 0.179 177.072 176.870 0.038 0.000 1.133 272 L CA 0.423 55.290 54.840 0.046 0.000 0.880 272 L CB -0.232 41.831 42.059 0.006 0.000 1.033 272 L HN 0.387 nan 8.230 nan 0.000 0.450 273 K N 0.368 120.791 120.400 0.039 0.000 2.358 273 K HA 0.134 4.455 4.320 0.002 0.000 0.260 273 K C 0.643 177.263 176.600 0.034 0.000 0.956 273 K CA -0.269 56.034 56.287 0.027 0.000 0.834 273 K CB 2.307 34.818 32.500 0.018 0.000 1.102 273 K HN -0.094 nan 8.250 nan 0.000 0.431 274 E N 2.568 122.781 120.200 0.022 0.000 2.097 274 E HA -0.263 4.088 4.350 0.002 0.000 0.196 274 E C 0.791 177.413 176.600 0.037 0.000 1.000 274 E CA 1.529 57.941 56.400 0.020 0.000 0.804 274 E CB 0.351 30.058 29.700 0.012 0.000 0.740 274 E HN 0.472 nan 8.360 nan 0.000 0.454 275 E N 0.086 120.306 120.200 0.034 0.000 2.274 275 E HA -0.107 4.244 4.350 0.002 0.000 0.194 275 E C 2.053 178.684 176.600 0.052 0.000 0.996 275 E CA 0.628 57.052 56.400 0.039 0.000 0.840 275 E CB -0.010 29.706 29.700 0.027 0.000 0.772 275 E HN 0.309 nan 8.360 nan 0.000 0.491 276 R N 0.001 120.534 120.500 0.055 0.000 2.127 276 R HA 0.145 4.486 4.340 0.002 0.000 0.217 276 R C 2.499 178.870 176.300 0.117 0.000 1.074 276 R CA 0.394 56.536 56.100 0.071 0.000 0.991 276 R CB -0.105 30.227 30.300 0.053 0.000 0.895 276 R HN 0.123 nan 8.270 nan 0.000 0.450 277 I N 1.294 121.937 120.570 0.122 0.000 2.151 277 I HA -0.345 3.826 4.170 0.002 0.000 0.243 277 I C 2.076 178.353 176.117 0.268 0.000 1.080 277 I CA 1.596 63.003 61.300 0.179 0.000 1.339 277 I CB -0.274 37.746 38.000 0.033 0.000 1.039 277 I HN 0.134 nan 8.210 nan 0.000 0.409 278 K N 0.479 120.978 120.400 0.166 0.000 2.026 278 K HA -0.254 4.067 4.320 0.002 0.000 0.208 278 K C 2.099 178.773 176.600 0.124 0.000 1.048 278 K CA 1.748 58.119 56.287 0.139 0.000 0.929 278 K CB -0.242 32.310 32.500 0.088 0.000 0.713 278 K HN 0.355 nan 8.250 nan 0.000 0.439 279 E N 1.079 121.344 120.200 0.107 0.000 2.085 279 E HA -0.224 4.127 4.350 0.002 0.000 0.194 279 E C 1.485 178.148 176.600 0.105 0.000 0.994 279 E CA 1.304 57.756 56.400 0.087 0.000 0.801 279 E CB 0.063 29.801 29.700 0.064 0.000 0.743 279 E HN 0.210 nan 8.360 nan 0.000 0.453 280 N N 0.101 118.891 118.700 0.149 0.000 2.381 280 N HA -0.110 4.631 4.740 0.002 0.000 0.182 280 N C 1.517 177.086 175.510 0.098 0.000 1.025 280 N CA 0.842 53.987 53.050 0.159 0.000 0.888 280 N CB -0.131 38.513 38.487 0.262 0.000 0.965 280 N HN 0.293 nan 8.380 nan 0.000 0.438 281 M N 0.713 120.363 119.600 0.084 0.000 2.374 281 M HA -0.052 4.429 4.480 0.002 0.000 0.264 281 M C 1.341 177.707 176.300 0.111 0.000 1.067 281 M CA 0.951 56.268 55.300 0.028 0.000 1.103 281 M CB -0.582 32.011 32.600 -0.012 0.000 1.402 281 M HN 0.232 nan 8.290 nan 0.000 0.444 282 Q N -0.794 119.072 119.800 0.109 0.000 2.439 282 Q HA -0.117 4.224 4.340 0.002 0.000 0.211 282 Q C 1.958 178.065 176.000 0.179 0.000 0.978 282 Q CA 0.723 56.620 55.803 0.156 0.000 0.897 282 Q CB -0.387 28.433 28.738 0.138 0.000 0.956 282 Q HN 0.329 nan 8.270 nan 0.000 0.483 283 V N 0.056 119.968 119.914 -0.003 0.000 2.660 283 V HA -0.235 3.886 4.120 0.002 0.000 0.257 283 V C 1.128 177.005 176.094 -0.363 0.000 1.088 283 V CA 1.554 63.745 62.300 -0.183 0.000 1.106 283 V CB -0.350 31.241 31.823 -0.387 0.000 0.686 283 V HN 0.319 nan 8.190 nan 0.000 0.481 284 F N -0.191 119.751 119.950 -0.013 0.000 2.811 284 F HA 0.173 4.701 4.527 0.003 0.000 0.301 284 F C 2.102 177.882 175.800 -0.033 0.000 1.151 284 F CA 0.427 58.386 58.000 -0.069 0.000 1.412 284 F CB -0.017 38.972 39.000 -0.018 0.000 1.113 284 F HN 0.235 nan 8.300 nan 0.000 0.579 285 E N -0.175 120.154 120.200 0.215 0.000 2.476 285 E HA 0.117 4.468 4.350 0.002 0.000 0.199 285 E C -0.067 176.710 176.600 0.295 0.000 1.021 285 E CA 0.207 56.751 56.400 0.240 0.000 0.907 285 E CB 0.072 29.919 29.700 0.245 0.000 0.974 285 E HN 0.393 nan 8.360 nan 0.000 0.489 286 F N -0.684 119.286 119.950 0.032 0.000 2.662 286 F HA 0.661 5.188 4.527 0.000 0.000 0.312 286 F C -0.947 174.856 175.800 0.006 0.000 1.113 286 F CA -1.576 56.448 58.000 0.040 0.000 0.951 286 F CB 1.314 40.352 39.000 0.063 0.000 1.344 286 F HN -0.362 nan 8.300 nan 0.000 0.462 287 Q N 2.251 122.067 119.800 0.027 0.000 2.340 287 Q HA 0.589 4.930 4.340 0.002 0.000 0.268 287 Q C -1.774 174.245 176.000 0.032 0.000 1.031 287 Q CA -0.519 55.229 55.803 -0.091 0.000 0.804 287 Q CB 1.941 30.686 28.738 0.011 0.000 1.286 287 Q HN 0.844 nan 8.270 nan 0.000 0.448 288 L N 2.575 123.710 121.223 -0.148 0.000 2.397 288 L HA 0.398 4.739 4.340 0.002 0.000 0.271 288 L C 0.420 177.341 176.870 0.086 0.000 1.148 288 L CA -0.569 54.212 54.840 -0.098 0.000 0.825 288 L CB 0.989 42.942 42.059 -0.177 0.000 1.117 288 L HN 0.814 nan 8.230 nan 0.000 0.456 289 S N 0.649 116.485 115.700 0.225 0.000 2.584 289 S HA 0.003 4.474 4.470 0.002 0.000 0.270 289 S C 1.224 175.882 174.600 0.098 0.000 1.346 289 S CA -0.128 58.165 58.200 0.156 0.000 1.018 289 S CB 1.436 64.738 63.200 0.169 0.000 0.899 289 S HN 0.690 nan 8.310 nan 0.000 0.542 290 S N 0.766 116.506 115.700 0.066 0.000 2.383 290 S HA -0.154 4.317 4.470 0.002 0.000 0.229 290 S C 1.698 176.333 174.600 0.057 0.000 1.030 290 S CA 1.409 59.638 58.200 0.048 0.000 1.002 290 S CB -0.671 62.548 63.200 0.033 0.000 0.829 290 S HN 0.744 nan 8.310 nan 0.000 0.467 291 E N 0.884 121.122 120.200 0.064 0.000 2.152 291 E HA -0.069 4.282 4.350 0.002 0.000 0.192 291 E C 1.689 178.334 176.600 0.074 0.000 0.983 291 E CA 0.843 57.280 56.400 0.061 0.000 0.818 291 E CB -0.442 29.289 29.700 0.052 0.000 0.758 291 E HN 0.579 nan 8.360 nan 0.000 0.467 292 D N 0.310 120.773 120.400 0.105 0.000 2.178 292 D HA -0.081 4.560 4.640 0.002 0.000 0.202 292 D C 1.896 178.243 176.300 0.078 0.000 0.974 292 D CA 0.598 54.666 54.000 0.113 0.000 0.841 292 D CB -0.014 40.910 40.800 0.206 0.000 0.953 292 D HN 0.103 nan 8.370 nan 0.000 0.478 293 M N 0.594 120.252 119.600 0.097 0.000 2.149 293 M HA -0.130 4.351 4.480 0.002 0.000 0.261 293 M C 1.931 178.312 176.300 0.135 0.000 1.064 293 M CA 1.224 56.616 55.300 0.152 0.000 1.102 293 M CB -0.644 32.031 32.600 0.125 0.000 1.369 293 M HN 0.006 nan 8.290 nan 0.000 0.408 294 K N -0.322 120.128 120.400 0.083 0.000 2.057 294 K HA -0.063 4.258 4.320 0.002 0.000 0.206 294 K C 2.075 178.699 176.600 0.040 0.000 1.050 294 K CA 0.963 57.287 56.287 0.063 0.000 0.935 294 K CB -0.201 32.326 32.500 0.045 0.000 0.715 294 K HN 0.123 nan 8.250 nan 0.000 0.439 295 V N 2.117 122.048 119.914 0.029 0.000 2.287 295 V HA -0.249 3.872 4.120 0.002 0.000 0.248 295 V C 2.222 178.293 176.094 -0.038 0.000 1.053 295 V CA 1.640 63.945 62.300 0.008 0.000 1.027 295 V CB -0.399 31.436 31.823 0.020 0.000 0.646 295 V HN 0.283 nan 8.190 nan 0.000 0.447 296 L N -0.377 120.787 121.223 -0.098 0.000 2.131 296 L HA -0.180 4.160 4.340 0.002 0.000 0.210 296 L C 2.281 178.997 176.870 -0.257 0.000 1.092 296 L CA 1.391 56.051 54.840 -0.301 0.000 0.759 296 L CB -0.730 40.929 42.059 -0.667 0.000 0.903 296 L HN 0.331 nan 8.230 nan 0.000 0.435 297 D N 0.228 120.604 120.400 -0.040 0.000 2.218 297 D HA -0.122 4.519 4.640 0.002 0.000 0.204 297 D C 2.062 178.381 176.300 0.030 0.000 0.976 297 D CA 1.324 55.371 54.000 0.079 0.000 0.853 297 D CB -0.128 40.739 40.800 0.111 0.000 0.939 297 D HN 0.351 nan 8.370 nan 0.000 0.481 298 G N -0.154 108.649 108.800 0.005 0.000 2.744 298 G HA2 -0.058 3.903 3.960 0.002 0.000 0.211 298 G HA3 -0.058 3.903 3.960 0.002 0.000 0.211 298 G C 1.498 176.412 174.900 0.023 0.000 1.143 298 G CA -0.098 45.010 45.100 0.013 0.000 0.788 298 G HN 0.263 nan 8.290 nan 0.000 0.534 299 L N -0.139 121.101 121.223 0.028 0.000 2.509 299 L HA 0.146 4.487 4.340 0.002 0.000 0.222 299 L C 0.990 177.949 176.870 0.147 0.000 1.123 299 L CA -0.477 54.424 54.840 0.103 0.000 0.856 299 L CB -0.269 41.867 42.059 0.129 0.000 0.985 299 L HN 0.063 nan 8.230 nan 0.000 0.456 300 N N 1.975 120.731 118.700 0.093 0.000 2.359 300 N HA -0.123 4.618 4.740 0.002 0.000 0.261 300 N C 0.813 176.342 175.510 0.032 0.000 1.267 300 N CA 0.563 53.661 53.050 0.081 0.000 0.864 300 N CB 0.331 38.845 38.487 0.045 0.000 1.063 300 N HN 0.245 nan 8.380 nan 0.000 0.474 301 R N 1.886 122.393 120.500 0.012 0.000 2.534 301 R HA 0.142 4.483 4.340 0.002 0.000 0.438 301 R C -0.034 176.228 176.300 -0.064 0.000 0.913 301 R CA -0.512 55.549 56.100 -0.065 0.000 1.130 301 R CB -0.740 29.449 30.300 -0.184 0.000 1.611 301 R HN 0.482 nan 8.270 nan 0.000 0.571 302 N N 1.344 120.027 118.700 -0.029 0.000 2.727 302 N HA -0.220 4.521 4.740 0.002 0.000 0.249 302 N C -0.761 174.716 175.510 -0.054 0.000 1.048 302 N CA 1.002 54.031 53.050 -0.035 0.000 0.714 302 N CB -0.823 37.649 38.487 -0.024 0.000 0.959 302 N HN 0.622 nan 8.380 nan 0.000 0.544 303 M N 1.036 120.606 119.600 -0.051 0.000 2.151 303 M HA 0.245 4.726 4.480 0.002 0.000 0.349 303 M C 0.155 176.375 176.300 -0.133 0.000 1.284 303 M CA -0.189 55.030 55.300 -0.134 0.000 1.173 303 M CB 0.390 32.856 32.600 -0.223 0.000 1.469 303 M HN 0.186 nan 8.290 nan 0.000 0.439 304 R N 3.500 123.930 120.500 -0.116 0.000 2.296 304 R HA 0.158 4.499 4.340 0.002 0.000 0.327 304 R C -0.408 175.902 176.300 0.018 0.000 1.137 304 R CA -0.074 55.992 56.100 -0.056 0.000 1.020 304 R CB 0.164 30.409 30.300 -0.093 0.000 1.110 304 R HN 0.779 nan 8.270 nan 0.000 0.499 305 Y N 3.207 123.643 120.300 0.228 0.000 2.224 305 Y HA -0.127 4.425 4.550 0.003 0.000 0.289 305 Y C 0.903 176.984 175.900 0.303 0.000 1.146 305 Y CA 1.110 59.349 58.100 0.231 0.000 1.182 305 Y CB 0.222 38.800 38.460 0.196 0.000 0.983 305 Y HN 0.433 nan 8.280 nan 0.000 0.524 306 I N 2.697 123.555 120.570 0.481 0.000 2.620 306 I HA 0.170 4.341 4.170 0.002 0.000 0.280 306 I C -1.920 174.488 176.117 0.484 0.000 1.143 306 I CA -1.450 60.182 61.300 0.553 0.000 1.163 306 I CB 1.181 39.557 38.000 0.628 0.000 1.461 306 I HN -0.085 nan 8.210 nan 0.000 0.530 307 P HA 0.026 nan 4.420 nan 0.000 0.249 307 P C 0.845 178.702 177.300 0.928 0.000 1.241 307 P CA 0.308 63.741 63.100 0.556 0.000 0.781 307 P CB 0.347 32.358 31.700 0.519 0.000 1.088 308 A N 0.233 123.566 122.820 0.855 0.000 2.704 308 A HA -0.190 4.131 4.320 0.002 0.000 0.299 308 A C 1.743 179.723 177.584 0.660 0.000 1.507 308 A CA 0.785 53.298 52.037 0.793 0.000 0.776 308 A CB -2.127 17.201 19.000 0.547 0.000 1.027 308 A HN 0.402 nan 8.150 nan 0.000 0.475 309 A N 0.070 123.159 122.820 0.447 0.000 2.032 309 A HA -0.061 4.260 4.320 0.002 0.000 0.221 309 A C 1.923 179.547 177.584 0.066 0.000 1.165 309 A CA 1.791 53.957 52.037 0.215 0.000 0.645 309 A CB -0.835 18.249 19.000 0.140 0.000 0.807 309 A HN 1.872 nan 8.150 nan 0.000 0.453 310 I N -5.349 115.247 120.570 0.044 0.000 2.756 310 I HA -0.042 4.129 4.170 0.002 0.000 0.262 310 I C 1.508 177.625 176.117 0.000 0.000 1.225 310 I CA 1.181 62.436 61.300 -0.075 0.000 1.472 310 I CB -0.357 37.491 38.000 -0.253 0.000 1.094 310 I HN 0.120 nan 8.210 nan 0.000 0.454 311 F N 1.262 121.261 119.950 0.083 0.000 2.765 311 F HA 0.255 4.784 4.527 0.002 0.000 0.302 311 F C 2.146 177.900 175.800 -0.078 0.000 1.111 311 F CA 0.097 58.178 58.000 0.134 0.000 1.359 311 F CB -0.242 38.774 39.000 0.026 0.000 1.097 311 F HN -0.100 nan 8.300 nan 0.000 0.577 312 K N 0.351 120.625 120.400 -0.210 0.000 2.286 312 K HA -0.111 4.210 4.320 0.002 0.000 0.203 312 K C 1.931 178.308 176.600 -0.373 0.000 1.045 312 K CA 1.168 56.971 56.287 -0.806 0.000 0.935 312 K CB -0.355 31.685 32.500 -0.767 0.000 0.737 312 K HN 0.354 nan 8.250 nan 0.000 0.460 313 G N -0.641 108.141 108.800 -0.029 0.000 3.523 313 G HA2 -0.060 3.901 3.960 0.002 0.000 0.270 313 G HA3 -0.060 3.901 3.960 0.002 0.000 0.270 313 G C -0.461 174.480 174.900 0.068 0.000 1.134 313 G CA -0.347 44.793 45.100 0.067 0.000 0.825 313 G HN 0.236 nan 8.290 nan 0.000 0.534 314 H N 1.319 120.161 119.070 -0.380 0.000 2.683 314 H HA 0.167 4.724 4.556 0.001 0.000 0.339 314 H C -1.537 173.630 175.328 -0.268 0.000 1.081 314 H CA -1.492 54.095 56.048 -0.769 0.000 1.432 314 H CB 2.196 31.373 29.762 -0.976 0.000 1.462 314 H HN -0.065 nan 8.280 nan 0.000 0.557 315 P HA -0.128 nan 4.420 nan 0.000 0.218 315 P C 0.516 177.850 177.300 0.056 0.000 1.146 315 P CA 1.151 64.201 63.100 -0.085 0.000 0.813 315 P CB 0.426 32.030 31.700 -0.159 0.000 0.778 316 N N -2.618 116.235 118.700 0.256 0.000 2.270 316 N HA -0.000 4.741 4.740 0.002 0.000 0.198 316 N C -0.276 175.168 175.510 -0.111 0.000 1.117 316 N CA -0.260 52.798 53.050 0.014 0.000 0.845 316 N CB -0.530 37.910 38.487 -0.078 0.000 0.980 316 N HN 0.192 nan 8.380 nan 0.000 0.486 317 W N 4.306 125.486 121.300 -0.200 0.000 2.534 317 W HA 0.038 4.700 4.660 0.003 0.000 0.340 317 W C -1.442 174.868 176.519 -0.348 0.000 1.352 317 W CA -1.214 55.952 57.345 -0.298 0.000 1.305 317 W CB 0.740 30.111 29.460 -0.149 0.000 1.299 317 W HN 0.102 nan 8.180 nan 0.000 0.572 318 P HA -0.045 nan 4.420 nan 0.000 0.240 318 P C 0.615 177.428 177.300 -0.811 0.000 1.190 318 P CA 0.998 63.563 63.100 -0.893 0.000 0.781 318 P CB 0.145 31.258 31.700 -0.979 0.000 0.931 319 F N -1.099 118.193 119.950 -1.097 0.000 2.664 319 F HA 0.209 4.738 4.527 0.003 0.000 0.303 319 F C 2.041 177.441 175.800 -0.666 0.000 1.092 319 F CA -0.734 56.687 58.000 -0.965 0.000 1.305 319 F CB -0.752 37.605 39.000 -1.073 0.000 1.054 319 F HN -0.169 nan 8.300 nan 0.000 0.565 320 L N -0.176 120.897 121.223 -0.250 0.000 2.044 320 L HA -0.021 4.320 4.340 0.002 0.000 0.205 320 L C 0.353 177.263 176.870 0.067 0.000 1.075 320 L CA 1.391 56.334 54.840 0.171 0.000 0.747 320 L CB -0.425 41.834 42.059 0.334 0.000 0.903 320 L HN -0.037 nan 8.230 nan 0.000 0.435 321 D N 0.574 120.968 120.400 -0.009 0.000 2.419 321 D HA -0.117 4.524 4.640 0.002 0.000 0.236 321 D C 1.151 177.447 176.300 -0.006 0.000 1.165 321 D CA 0.299 54.279 54.000 -0.032 0.000 0.882 321 D CB 0.662 41.408 40.800 -0.090 0.000 1.201 321 D HN 0.212 nan 8.370 nan 0.000 0.443 322 E N 0.574 120.764 120.200 -0.017 0.000 2.058 322 E HA -0.197 4.154 4.350 0.002 0.000 0.194 322 E C -0.030 176.660 176.600 0.151 0.000 0.997 322 E CA 1.382 57.815 56.400 0.055 0.000 0.801 322 E CB 0.198 29.938 29.700 0.067 0.000 0.746 322 E HN 0.595 nan 8.360 nan 0.000 0.450 323 Y N 0.000 120.273 120.300 -0.044 0.000 2.660 323 Y HA 0.000 4.556 4.550 0.010 0.000 0.201 323 Y CA 0.000 58.083 58.100 -0.028 0.000 1.940 323 Y CB 0.000 38.429 38.460 -0.052 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758