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 3c9m_1_A DATA FIRST_RESID 1 DATA SEQUENCE McGTEGPNFY VPFSNKTGVV RSPFEAPQYY LAEPWQFSML AAYMFLLIML DATA SEQUENCE GFPINFLTLY VTVQHKKLRT PLNYILLNLA VADLFMVFGG FTTTLYTSLH DATA SEQUENCE GYFVFGPTGc NLEGFFATLG GEIALWSLVV LAIERYVVVC KPMSNFRFGE DATA SEQUENCE NHAIMGVAFT WVMALACAAP PLVGWSRYIP EGMQCScGID YYTPHEETNN DATA SEQUENCE ESFVIYMFVV HFIIPLIVIF FCYGQLVFTV KEAAAQQQES ATTQKAEKEV DATA SEQUENCE TRMVIIMVIA FLICWLPYAG VAFYIFTHQG ScFGPIFMTI PAFFAKTSAV DATA SEQUENCE YNPVIYIMMN KQFRNCMVTT LCCGKNP 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 0.000 176.273 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 c N 0.403 118.992 118.600 -0.019 0.000 5.963 2 c HA 0.439 5.007 4.570 -0.003 0.000 0.291 2 c C 1.385 175.418 174.090 -0.094 0.000 1.257 2 c CA 1.243 57.549 56.329 -0.038 0.000 1.890 2 c CB -0.339 42.193 42.510 0.036 0.000 2.034 2 c HN 0.889 nan 8.230 nan 0.000 0.415 3 G N -1.157 107.579 108.800 -0.106 0.000 2.932 3 G HA2 0.537 4.495 3.960 -0.003 0.000 0.283 3 G HA3 0.537 4.495 3.960 -0.003 0.000 0.283 3 G C -1.387 173.276 174.900 -0.395 0.000 1.336 3 G CA 0.050 44.971 45.100 -0.299 0.000 1.056 3 G HN 0.397 nan 8.290 nan 0.000 0.522 4 T N 0.624 114.874 114.554 -0.508 0.000 2.963 4 T HA 0.325 4.674 4.350 -0.003 0.000 0.343 4 T C -0.165 174.341 174.700 -0.323 0.000 1.146 4 T CA -0.320 61.630 62.100 -0.251 0.000 1.016 4 T CB 1.129 69.992 68.868 -0.009 0.000 1.046 4 T HN 0.593 nan 8.240 nan 0.000 0.496 5 E N 2.681 122.765 120.200 -0.192 0.000 2.328 5 E HA 0.391 4.739 4.350 -0.003 0.000 0.265 5 E C 0.743 177.184 176.600 -0.264 0.000 1.057 5 E CA -0.191 56.196 56.400 -0.021 0.000 0.916 5 E CB 0.164 29.990 29.700 0.210 0.000 0.993 5 E HN 0.715 nan 8.360 nan 0.000 0.446 6 G N 4.058 112.450 108.800 -0.679 0.000 2.828 6 G HA2 0.283 4.241 3.960 -0.003 0.000 0.244 6 G HA3 0.283 4.241 3.960 -0.003 0.000 0.244 6 G C -1.569 173.066 174.900 -0.441 0.000 1.365 6 G CA -0.709 43.856 45.100 -0.890 0.000 1.041 6 G HN 0.570 nan 8.290 nan 0.000 0.560 7 P HA -0.005 nan 4.420 nan 0.000 0.215 7 P C 0.339 177.553 177.300 -0.143 0.000 1.157 7 P CA 1.074 64.090 63.100 -0.140 0.000 0.856 7 P CB 0.182 31.857 31.700 -0.042 0.000 0.786 8 N N -0.558 118.120 118.700 -0.037 0.000 2.433 8 N HA 0.228 4.966 4.740 -0.003 0.000 0.270 8 N C -0.360 175.370 175.510 0.366 0.000 1.354 8 N CA -0.881 52.210 53.050 0.068 0.000 0.889 8 N CB -0.520 37.949 38.487 -0.030 0.000 1.285 8 N HN 0.221 nan 8.380 nan 0.000 0.503 9 F N -3.052 117.026 119.950 0.214 0.000 2.770 9 F HA 0.637 5.162 4.527 -0.003 0.000 0.313 9 F C -2.239 173.704 175.800 0.239 0.000 1.154 9 F CA -1.597 56.558 58.000 0.258 0.000 0.923 9 F CB 1.007 40.198 39.000 0.317 0.000 1.301 9 F HN -0.127 nan 8.300 nan 0.000 0.449 10 Y N 1.598 122.048 120.300 0.250 0.000 2.504 10 Y HA 0.736 5.284 4.550 -0.003 0.000 0.344 10 Y C -2.034 173.980 175.900 0.190 0.000 1.023 10 Y CA -1.161 57.022 58.100 0.139 0.000 1.020 10 Y CB 2.122 40.623 38.460 0.068 0.000 1.282 10 Y HN 0.875 nan 8.280 nan 0.000 0.454 11 V N 7.396 127.176 119.914 -0.223 0.000 2.735 11 V HA 0.589 4.708 4.120 -0.003 0.000 0.310 11 V C -2.346 173.638 176.094 -0.182 0.000 1.061 11 V CA -2.539 59.734 62.300 -0.045 0.000 0.913 11 V CB 2.701 34.595 31.823 0.120 0.000 1.005 11 V HN 0.697 nan 8.190 nan 0.000 0.428 12 P HA 0.228 nan 4.420 nan 0.000 0.226 12 P C -0.924 176.448 177.300 0.120 0.000 1.758 12 P CA 0.171 63.208 63.100 -0.105 0.000 0.896 12 P CB -0.608 31.024 31.700 -0.112 0.000 1.784 13 F N -0.146 119.748 119.950 -0.092 0.000 2.573 13 F HA 0.311 4.836 4.527 -0.003 0.000 0.316 13 F C 0.242 176.029 175.800 -0.021 0.000 1.148 13 F CA -1.092 56.906 58.000 -0.004 0.000 0.940 13 F CB 2.022 41.102 39.000 0.134 0.000 1.214 13 F HN -0.349 nan 8.300 nan 0.000 0.448 14 S N 3.394 118.881 115.700 -0.355 0.000 2.555 14 S HA -0.066 4.402 4.470 -0.003 0.000 0.293 14 S C 0.936 175.436 174.600 -0.166 0.000 1.248 14 S CA 0.174 58.220 58.200 -0.257 0.000 1.096 14 S CB -0.262 62.744 63.200 -0.324 0.000 0.881 14 S HN 0.681 nan 8.310 nan 0.000 0.498 15 N N 3.612 122.261 118.700 -0.086 0.000 2.434 15 N HA 0.015 4.753 4.740 -0.003 0.000 0.196 15 N C 1.623 177.091 175.510 -0.070 0.000 1.183 15 N CA 0.246 53.259 53.050 -0.062 0.000 0.849 15 N CB 0.041 38.511 38.487 -0.029 0.000 0.992 15 N HN 0.783 nan 8.380 nan 0.000 0.460 16 K N -1.648 118.698 120.400 -0.089 0.000 2.280 16 K HA -0.095 4.223 4.320 -0.003 0.000 0.202 16 K C 1.590 178.147 176.600 -0.072 0.000 1.047 16 K CA 1.545 57.787 56.287 -0.075 0.000 0.942 16 K CB -0.252 32.200 32.500 -0.080 0.000 0.739 16 K HN 0.072 nan 8.250 nan 0.000 0.457 17 T N -2.001 112.500 114.554 -0.088 0.000 3.067 17 T HA 0.201 4.549 4.350 -0.003 0.000 0.257 17 T C 1.472 176.132 174.700 -0.066 0.000 1.105 17 T CA 0.967 63.025 62.100 -0.071 0.000 1.104 17 T CB -0.142 68.683 68.868 -0.073 0.000 0.925 17 T HN 0.580 nan 8.240 nan 0.000 0.498 18 G N 0.216 108.973 108.800 -0.072 0.000 2.268 18 G HA2 -0.316 3.643 3.960 -0.003 0.000 0.240 18 G HA3 -0.316 3.643 3.960 -0.003 0.000 0.240 18 G C 1.103 175.936 174.900 -0.112 0.000 1.010 18 G CA 0.565 45.623 45.100 -0.071 0.000 0.618 18 G HN 0.791 nan 8.290 nan 0.000 0.516 19 V N 1.328 121.154 119.914 -0.147 0.000 2.794 19 V HA 0.003 4.122 4.120 -0.003 0.000 0.260 19 V C 1.715 177.486 176.094 -0.540 0.000 1.103 19 V CA 1.789 63.925 62.300 -0.274 0.000 1.125 19 V CB -0.229 31.466 31.823 -0.214 0.000 0.702 19 V HN 0.529 nan 8.190 nan 0.000 0.494 20 V N 3.632 123.327 119.914 -0.365 0.000 2.425 20 V HA 0.168 4.287 4.120 -0.003 0.000 0.276 20 V C 0.861 176.855 176.094 -0.168 0.000 1.017 20 V CA 0.146 62.254 62.300 -0.321 0.000 1.062 20 V CB 0.141 31.975 31.823 0.018 0.000 0.997 20 V HN 0.368 nan 8.190 nan 0.000 0.476 21 R N 2.563 122.966 120.500 -0.162 0.000 2.541 21 R HA 0.503 4.841 4.340 -0.003 0.000 0.254 21 R C 0.328 176.589 176.300 -0.065 0.000 1.130 21 R CA -0.434 55.635 56.100 -0.052 0.000 1.152 21 R CB 1.403 31.666 30.300 -0.062 0.000 1.222 21 R HN 0.662 nan 8.270 nan 0.000 0.579 22 S N 1.240 116.851 115.700 -0.149 0.000 2.508 22 S HA 0.302 4.771 4.470 -0.003 0.000 0.284 22 S C -1.805 172.597 174.600 -0.329 0.000 1.192 22 S CA -1.607 56.317 58.200 -0.460 0.000 1.070 22 S CB 1.018 64.113 63.200 -0.174 0.000 1.004 22 S HN 0.285 nan 8.310 nan 0.000 0.493 23 P HA 0.071 nan 4.420 nan 0.000 0.250 23 P C -0.201 176.875 177.300 -0.373 0.000 1.239 23 P CA 0.635 63.536 63.100 -0.332 0.000 0.756 23 P CB -0.379 31.057 31.700 -0.441 0.000 1.013 24 F N -0.445 119.575 119.950 0.116 0.000 2.781 24 F HA 0.190 4.716 4.527 -0.003 0.000 0.322 24 F C 1.861 177.794 175.800 0.222 0.000 1.108 24 F CA -0.204 57.909 58.000 0.188 0.000 1.179 24 F CB 0.425 39.506 39.000 0.135 0.000 1.072 24 F HN -0.031 nan 8.300 nan 0.000 0.545 25 E N -0.011 120.386 120.200 0.328 0.000 2.441 25 E HA 0.627 4.976 4.350 -0.003 0.000 0.207 25 E C 0.409 176.986 176.600 -0.039 0.000 0.803 25 E CA 0.252 56.767 56.400 0.192 0.000 1.240 25 E CB 0.798 30.555 29.700 0.095 0.000 1.233 25 E HN -0.011 nan 8.360 nan 0.000 0.590 26 A N 1.039 123.585 122.820 -0.456 0.000 2.608 26 A HA 0.529 4.848 4.320 -0.003 0.000 0.292 26 A C -2.907 173.984 177.584 -1.155 0.000 1.066 26 A CA -1.464 49.977 52.037 -0.994 0.000 0.676 26 A CB 0.864 19.609 19.000 -0.425 0.000 1.277 26 A HN -0.080 nan 8.150 nan 0.000 0.413 27 P HA -0.043 nan 4.420 nan 0.000 0.266 27 P C -0.319 176.643 177.300 -0.564 0.000 1.162 27 P CA 0.764 63.346 63.100 -0.863 0.000 0.758 27 P CB 0.363 31.654 31.700 -0.682 0.000 0.774 28 Q N 1.801 121.165 119.800 -0.726 0.000 2.237 28 Q HA 0.083 4.421 4.340 -0.003 0.000 0.252 28 Q C 0.655 176.155 176.000 -0.834 0.000 0.877 28 Q CA -0.189 55.146 55.803 -0.781 0.000 1.011 28 Q CB -0.115 28.288 28.738 -0.557 0.000 1.118 28 Q HN 0.516 nan 8.270 nan 0.000 0.458 29 Y N 0.239 120.175 120.300 -0.606 0.000 2.365 29 Y HA -0.254 4.295 4.550 -0.003 0.000 0.287 29 Y C 1.741 177.496 175.900 -0.242 0.000 1.162 29 Y CA 0.833 58.658 58.100 -0.458 0.000 1.260 29 Y CB -0.701 37.578 38.460 -0.302 0.000 0.976 29 Y HN 0.383 nan 8.280 nan 0.000 0.548 30 Y N -2.305 117.953 120.300 -0.069 0.000 2.488 30 Y HA 0.225 4.773 4.550 -0.002 0.000 0.319 30 Y C 1.061 176.713 175.900 -0.414 0.000 1.212 30 Y CA -0.034 57.990 58.100 -0.128 0.000 1.273 30 Y CB -0.986 37.433 38.460 -0.068 0.000 1.074 30 Y HN 0.078 nan 8.280 nan 0.000 0.503 31 L N -0.426 120.436 121.223 -0.602 0.000 2.515 31 L HA 0.516 4.854 4.340 -0.003 0.000 0.202 31 L C 1.348 177.986 176.870 -0.387 0.000 1.056 31 L CA 0.403 54.814 54.840 -0.715 0.000 0.847 31 L CB 0.054 41.781 42.059 -0.553 0.000 1.131 31 L HN 0.345 nan 8.230 nan 0.000 0.484 32 A N -1.085 121.627 122.820 -0.181 0.000 2.973 32 A HA 0.547 4.866 4.320 -0.003 0.000 0.267 32 A C -1.021 176.471 177.584 -0.153 0.000 1.210 32 A CA -0.454 51.451 52.037 -0.220 0.000 0.749 32 A CB 0.803 19.567 19.000 -0.393 0.000 1.373 32 A HN -0.073 nan 8.150 nan 0.000 0.585 33 E N 0.552 120.539 120.200 -0.355 0.000 2.283 33 E HA 0.321 4.669 4.350 -0.003 0.000 0.278 33 E C -1.996 174.464 176.600 -0.233 0.000 1.027 33 E CA -1.896 54.296 56.400 -0.347 0.000 0.843 33 E CB 0.963 30.288 29.700 -0.625 0.000 1.062 33 E HN 0.147 nan 8.360 nan 0.000 0.401 34 P HA -0.126 nan 4.420 nan 0.000 0.234 34 P C 1.129 178.441 177.300 0.020 0.000 1.162 34 P CA 0.919 63.962 63.100 -0.095 0.000 0.759 34 P CB -0.084 31.304 31.700 -0.520 0.000 0.813 35 W N -0.639 120.659 121.300 -0.003 0.000 2.494 35 W HA 0.020 4.679 4.660 -0.003 0.000 0.286 35 W C 1.212 177.736 176.519 0.008 0.000 1.218 35 W CA 0.319 57.659 57.345 -0.009 0.000 1.313 35 W CB -1.109 28.334 29.460 -0.029 0.000 1.105 35 W HN -0.002 nan 8.180 nan 0.000 0.561 36 Q N 0.219 119.579 119.800 -0.734 0.000 2.172 36 Q HA -0.118 4.220 4.340 -0.003 0.000 0.200 36 Q C 2.103 177.875 176.000 -0.380 0.000 0.964 36 Q CA 1.596 56.885 55.803 -0.856 0.000 0.855 36 Q CB -0.512 27.530 28.738 -1.160 0.000 0.918 36 Q HN 0.208 nan 8.270 nan 0.000 0.444 37 F N 0.631 120.426 119.950 -0.258 0.000 2.216 37 F HA -0.181 4.345 4.527 -0.002 0.000 0.300 37 F C 2.471 178.212 175.800 -0.098 0.000 1.085 37 F CA 1.098 59.005 58.000 -0.155 0.000 1.326 37 F CB -0.001 38.995 39.000 -0.006 0.000 1.027 37 F HN -0.052 nan 8.300 nan 0.000 0.497 38 S N -0.208 115.576 115.700 0.140 0.000 2.382 38 S HA -0.262 4.206 4.470 -0.003 0.000 0.228 38 S C 1.974 176.602 174.600 0.046 0.000 1.027 38 S CA 1.300 59.554 58.200 0.091 0.000 0.991 38 S CB -0.366 62.898 63.200 0.106 0.000 0.823 38 S HN 0.287 nan 8.310 nan 0.000 0.469 39 M N 1.355 120.972 119.600 0.028 0.000 2.108 39 M HA -0.059 4.420 4.480 -0.003 0.000 0.261 39 M C 1.665 177.933 176.300 -0.053 0.000 1.066 39 M CA 1.360 56.669 55.300 0.016 0.000 1.107 39 M CB -0.523 32.082 32.600 0.008 0.000 1.356 39 M HN 0.259 nan 8.290 nan 0.000 0.406 40 L N -0.989 120.111 121.223 -0.205 0.000 1.955 40 L HA -0.250 4.088 4.340 -0.003 0.000 0.213 40 L C 2.554 179.427 176.870 0.005 0.000 1.072 40 L CA 1.559 56.222 54.840 -0.296 0.000 0.755 40 L CB -1.241 40.507 42.059 -0.519 0.000 0.888 40 L HN 0.383 nan 8.230 nan 0.000 0.432 41 A N -0.225 122.612 122.820 0.028 0.000 1.948 41 A HA -0.261 4.058 4.320 -0.003 0.000 0.220 41 A C 2.462 180.118 177.584 0.120 0.000 1.177 41 A CA 2.141 54.231 52.037 0.089 0.000 0.636 41 A CB -0.804 18.220 19.000 0.040 0.000 0.815 41 A HN 0.503 nan 8.150 nan 0.000 0.449 42 A N -1.450 121.428 122.820 0.096 0.000 1.855 42 A HA -0.074 4.244 4.320 -0.003 0.000 0.215 42 A C 2.125 179.813 177.584 0.174 0.000 1.191 42 A CA 1.597 53.697 52.037 0.106 0.000 0.613 42 A CB -1.004 18.039 19.000 0.073 0.000 0.829 42 A HN 0.755 nan 8.150 nan 0.000 0.442 43 Y N 0.002 120.327 120.300 0.042 0.000 2.069 43 Y HA -0.320 4.229 4.550 -0.003 0.000 0.278 43 Y C 2.358 178.274 175.900 0.028 0.000 1.175 43 Y CA 2.540 60.661 58.100 0.035 0.000 1.134 43 Y CB -0.245 38.221 38.460 0.011 0.000 0.965 43 Y HN 0.230 nan 8.280 nan 0.000 0.498 44 M N -0.906 118.824 119.600 0.217 0.000 2.202 44 M HA -0.225 4.254 4.480 -0.003 0.000 0.262 44 M C 2.169 178.452 176.300 -0.028 0.000 1.063 44 M CA 1.419 56.754 55.300 0.059 0.000 1.097 44 M CB -1.628 31.084 32.600 0.187 0.000 1.382 44 M HN 0.493 nan 8.290 nan 0.000 0.413 45 F N 0.683 120.591 119.950 -0.069 0.000 2.146 45 F HA -0.155 4.370 4.527 -0.002 0.000 0.298 45 F C 2.020 177.761 175.800 -0.099 0.000 1.096 45 F CA 1.254 59.214 58.000 -0.066 0.000 1.275 45 F CB -0.121 38.861 39.000 -0.031 0.000 1.008 45 F HN -0.011 nan 8.300 nan 0.000 0.480 46 L N -0.126 121.095 121.223 -0.003 0.000 1.994 46 L HA -0.271 4.068 4.340 -0.003 0.000 0.208 46 L C 2.477 179.212 176.870 -0.225 0.000 1.071 46 L CA 1.261 56.037 54.840 -0.108 0.000 0.745 46 L CB -0.908 41.094 42.059 -0.095 0.000 0.892 46 L HN 0.205 nan 8.230 nan 0.000 0.431 47 L N -0.458 120.567 121.223 -0.331 0.000 2.131 47 L HA -0.232 4.106 4.340 -0.003 0.000 0.210 47 L C 2.494 179.238 176.870 -0.210 0.000 1.092 47 L CA 1.367 56.008 54.840 -0.332 0.000 0.759 47 L CB -0.388 41.333 42.059 -0.564 0.000 0.903 47 L HN 0.290 nan 8.230 nan 0.000 0.435 48 I N -0.962 119.457 120.570 -0.252 0.000 2.252 48 I HA -0.265 3.904 4.170 -0.003 0.000 0.245 48 I C 2.146 178.118 176.117 -0.242 0.000 1.102 48 I CA 0.999 62.169 61.300 -0.217 0.000 1.385 48 I CB -0.094 37.728 38.000 -0.296 0.000 1.064 48 I HN 0.248 nan 8.210 nan 0.000 0.414 49 M N -0.305 119.084 119.600 -0.352 0.000 2.618 49 M HA 0.073 4.552 4.480 -0.003 0.000 0.240 49 M C 1.776 178.038 176.300 -0.063 0.000 1.123 49 M CA 1.087 56.232 55.300 -0.259 0.000 1.060 49 M CB -0.453 31.910 32.600 -0.395 0.000 1.535 49 M HN 0.262 nan 8.290 nan 0.000 0.507 50 L N -1.816 119.381 121.223 -0.044 0.000 2.435 50 L HA 0.212 4.551 4.340 -0.003 0.000 0.195 50 L C 2.183 179.092 176.870 0.065 0.000 1.072 50 L CA 0.518 55.363 54.840 0.008 0.000 0.833 50 L CB -0.566 41.479 42.059 -0.025 0.000 1.081 50 L HN 0.281 nan 8.230 nan 0.000 0.485 51 G N -0.157 108.693 108.800 0.084 0.000 2.422 51 G HA2 -0.348 3.611 3.960 -0.003 0.000 0.218 51 G HA3 -0.348 3.611 3.960 -0.003 0.000 0.218 51 G C 1.421 176.438 174.900 0.195 0.000 1.146 51 G CA 0.778 45.962 45.100 0.140 0.000 0.769 51 G HN 0.306 nan 8.290 nan 0.000 0.547 52 F N 3.193 123.189 119.950 0.078 0.000 2.043 52 F HA -0.082 4.444 4.527 -0.002 0.000 0.297 52 F C 0.266 176.180 175.800 0.189 0.000 1.121 52 F CA 1.823 59.915 58.000 0.154 0.000 1.199 52 F CB -0.938 38.122 39.000 0.100 0.000 0.968 52 F HN 0.152 nan 8.300 nan 0.000 0.478 53 P HA -0.081 nan 4.420 nan 0.000 0.216 53 P C 2.162 179.450 177.300 -0.020 0.000 1.156 53 P CA 2.200 65.145 63.100 -0.259 0.000 0.855 53 P CB -0.558 31.074 31.700 -0.113 0.000 0.786 54 I N -3.245 117.348 120.570 0.038 0.000 2.657 54 I HA -0.106 4.062 4.170 -0.003 0.000 0.261 54 I C 1.630 177.810 176.117 0.105 0.000 1.212 54 I CA 1.622 62.970 61.300 0.080 0.000 1.453 54 I CB -0.784 37.267 38.000 0.085 0.000 1.092 54 I HN -0.152 nan 8.210 nan 0.000 0.452 55 N N 0.410 119.168 118.700 0.097 0.000 2.388 55 N HA 0.026 4.764 4.740 -0.003 0.000 0.176 55 N C 1.575 177.133 175.510 0.080 0.000 1.062 55 N CA 0.551 53.662 53.050 0.102 0.000 0.895 55 N CB 0.104 38.661 38.487 0.116 0.000 1.018 55 N HN 0.425 nan 8.380 nan 0.000 0.456 56 F N 1.534 121.419 119.950 -0.108 0.000 2.259 56 F HA 0.078 4.604 4.527 -0.002 0.000 0.298 56 F C 2.110 177.887 175.800 -0.037 0.000 1.088 56 F CA 0.565 58.469 58.000 -0.160 0.000 1.358 56 F CB 0.003 38.717 39.000 -0.477 0.000 1.040 56 F HN -0.091 nan 8.300 nan 0.000 0.505 57 L N -0.669 120.630 121.223 0.126 0.000 2.109 57 L HA -0.154 4.185 4.340 -0.003 0.000 0.207 57 L C 2.171 179.124 176.870 0.137 0.000 1.086 57 L CA 1.690 56.628 54.840 0.163 0.000 0.760 57 L CB -0.523 41.623 42.059 0.144 0.000 0.910 57 L HN 0.080 nan 8.230 nan 0.000 0.437 58 T N -0.166 114.470 114.554 0.137 0.000 2.896 58 T HA -0.122 4.227 4.350 -0.003 0.000 0.263 58 T C 1.491 176.239 174.700 0.080 0.000 1.050 58 T CA 0.989 63.204 62.100 0.191 0.000 1.140 58 T CB -0.194 68.814 68.868 0.233 0.000 0.877 58 T HN 0.219 nan 8.240 nan 0.000 0.457 59 L N 0.618 121.832 121.223 -0.014 0.000 2.749 59 L HA 0.135 4.474 4.340 -0.003 0.000 0.245 59 L C 1.117 177.941 176.870 -0.077 0.000 1.156 59 L CA 1.029 55.823 54.840 -0.078 0.000 0.890 59 L CB -0.753 41.211 42.059 -0.159 0.000 1.036 59 L HN 0.405 nan 8.230 nan 0.000 0.441 60 Y N -3.657 116.531 120.300 -0.186 0.000 2.619 60 Y HA 0.091 4.640 4.550 -0.002 0.000 0.273 60 Y C 1.824 177.720 175.900 -0.006 0.000 1.175 60 Y CA 0.539 58.542 58.100 -0.162 0.000 1.157 60 Y CB 0.298 38.588 38.460 -0.284 0.000 1.329 60 Y HN -0.186 nan 8.280 nan 0.000 0.503 61 V N 1.111 120.983 119.914 -0.071 0.000 2.317 61 V HA -0.381 3.738 4.120 -0.003 0.000 0.251 61 V C 2.032 178.142 176.094 0.026 0.000 1.065 61 V CA 2.810 65.096 62.300 -0.025 0.000 1.049 61 V CB -1.012 30.882 31.823 0.119 0.000 0.651 61 V HN 0.603 nan 8.190 nan 0.000 0.450 62 T N -0.952 113.618 114.554 0.027 0.000 2.770 62 T HA -0.113 4.235 4.350 -0.003 0.000 0.258 62 T C 1.932 176.613 174.700 -0.031 0.000 1.039 62 T CA 1.363 63.468 62.100 0.008 0.000 1.143 62 T CB -0.353 68.501 68.868 -0.022 0.000 0.866 62 T HN 0.249 nan 8.240 nan 0.000 0.428 63 V N 1.984 121.875 119.914 -0.038 0.000 2.380 63 V HA -0.270 3.849 4.120 -0.003 0.000 0.251 63 V C 2.672 178.731 176.094 -0.057 0.000 1.063 63 V CA 2.159 64.447 62.300 -0.020 0.000 1.055 63 V CB -0.685 31.165 31.823 0.045 0.000 0.657 63 V HN 0.553 nan 8.190 nan 0.000 0.455 64 Q N -0.529 119.171 119.800 -0.168 0.000 1.961 64 Q HA -0.122 4.216 4.340 -0.003 0.000 0.197 64 Q C 0.955 176.845 176.000 -0.183 0.000 0.977 64 Q CA 1.019 56.675 55.803 -0.244 0.000 0.830 64 Q CB -0.134 28.289 28.738 -0.526 0.000 0.896 64 Q HN 0.711 nan 8.270 nan 0.000 0.437 65 H N 0.430 119.410 119.070 -0.149 0.000 2.852 65 H HA 0.017 4.572 4.556 -0.003 0.000 0.362 65 H C 0.616 175.905 175.328 -0.064 0.000 1.122 65 H CA 0.208 56.201 56.048 -0.092 0.000 1.419 65 H CB 0.881 30.601 29.762 -0.070 0.000 1.401 65 H HN 0.181 nan 8.280 nan 0.000 0.609 66 K N 2.123 122.567 120.400 0.074 0.000 2.107 66 K HA -0.033 4.286 4.320 -0.003 0.000 0.211 66 K C 1.840 178.460 176.600 0.033 0.000 1.024 66 K CA 0.884 57.186 56.287 0.025 0.000 0.953 66 K CB -0.512 31.991 32.500 0.005 0.000 0.831 66 K HN 0.595 nan 8.250 nan 0.000 0.454 67 K N 1.698 122.126 120.400 0.047 0.000 2.304 67 K HA -0.135 4.184 4.320 -0.003 0.000 0.204 67 K C 0.943 177.556 176.600 0.021 0.000 1.044 67 K CA 1.129 57.438 56.287 0.036 0.000 0.932 67 K CB -0.716 31.808 32.500 0.040 0.000 0.735 67 K HN 0.078 nan 8.250 nan 0.000 0.468 68 L N 2.288 123.521 121.223 0.018 0.000 2.511 68 L HA 0.115 4.454 4.340 -0.003 0.000 0.239 68 L C 0.360 177.162 176.870 -0.113 0.000 1.400 68 L CA -0.173 54.654 54.840 -0.021 0.000 1.226 68 L CB -0.237 41.825 42.059 0.004 0.000 1.475 68 L HN 0.135 nan 8.230 nan 0.000 0.428 69 R N 0.299 120.744 120.500 -0.091 0.000 2.727 69 R HA 0.170 4.508 4.340 -0.003 0.000 0.410 69 R C 0.448 176.751 176.300 0.004 0.000 1.101 69 R CA -0.109 55.905 56.100 -0.143 0.000 1.045 69 R CB 0.559 30.854 30.300 -0.009 0.000 1.380 69 R HN 0.323 nan 8.270 nan 0.000 0.587 70 T N -2.614 111.928 114.554 -0.020 0.000 2.934 70 T HA 0.378 4.726 4.350 -0.003 0.000 0.283 70 T C -1.792 173.015 174.700 0.178 0.000 1.005 70 T CA -1.898 60.254 62.100 0.087 0.000 1.041 70 T CB 2.364 71.252 68.868 0.033 0.000 1.042 70 T HN -0.179 nan 8.240 nan 0.000 0.505 71 P HA -0.049 nan 4.420 nan 0.000 0.218 71 P C 1.428 178.779 177.300 0.085 0.000 1.146 71 P CA 0.458 63.641 63.100 0.139 0.000 0.813 71 P CB 0.016 31.597 31.700 -0.198 0.000 0.778 72 L N -0.819 120.402 121.223 -0.003 0.000 2.162 72 L HA 0.033 4.371 4.340 -0.003 0.000 0.205 72 L C 1.686 178.483 176.870 -0.123 0.000 1.086 72 L CA 1.635 56.432 54.840 -0.073 0.000 0.778 72 L CB -1.010 41.000 42.059 -0.081 0.000 0.928 72 L HN -0.182 nan 8.230 nan 0.000 0.446 73 N N -0.916 117.729 118.700 -0.091 0.000 2.149 73 N HA -0.228 4.510 4.740 -0.003 0.000 0.188 73 N C 1.671 177.072 175.510 -0.183 0.000 1.019 73 N CA 1.723 54.678 53.050 -0.158 0.000 0.857 73 N CB -0.563 37.819 38.487 -0.176 0.000 0.997 73 N HN 0.416 nan 8.380 nan 0.000 0.426 74 Y N 0.925 121.191 120.300 -0.055 0.000 2.133 74 Y HA -0.021 4.527 4.550 -0.003 0.000 0.287 74 Y C 2.277 178.159 175.900 -0.029 0.000 1.134 74 Y CA 0.648 58.737 58.100 -0.018 0.000 1.133 74 Y CB -0.308 38.158 38.460 0.010 0.000 0.987 74 Y HN -0.024 nan 8.280 nan 0.000 0.502 75 I N -0.403 120.234 120.570 0.112 0.000 2.315 75 I HA -0.241 3.927 4.170 -0.003 0.000 0.248 75 I C 2.101 178.177 176.117 -0.068 0.000 1.117 75 I CA 1.456 62.776 61.300 0.033 0.000 1.404 75 I CB -1.229 36.768 38.000 -0.004 0.000 1.071 75 I HN 0.255 nan 8.210 nan 0.000 0.419 76 L N -0.372 120.717 121.223 -0.223 0.000 2.376 76 L HA -0.115 4.224 4.340 -0.003 0.000 0.219 76 L C 2.091 178.831 176.870 -0.216 0.000 1.133 76 L CA 0.423 55.027 54.840 -0.395 0.000 0.816 76 L CB -0.216 41.201 42.059 -1.069 0.000 0.933 76 L HN 0.186 nan 8.230 nan 0.000 0.449 77 L N -1.117 120.046 121.223 -0.100 0.000 2.567 77 L HA 0.066 4.404 4.340 -0.003 0.000 0.225 77 L C 1.716 178.641 176.870 0.092 0.000 1.119 77 L CA 0.825 55.663 54.840 -0.003 0.000 0.871 77 L CB -0.319 41.734 42.059 -0.010 0.000 1.036 77 L HN 0.165 nan 8.230 nan 0.000 0.459 78 N N -0.765 118.002 118.700 0.111 0.000 2.336 78 N HA -0.048 4.691 4.740 -0.003 0.000 0.177 78 N C 1.632 177.241 175.510 0.166 0.000 1.018 78 N CA 1.231 54.409 53.050 0.213 0.000 0.878 78 N CB -0.108 38.513 38.487 0.224 0.000 0.997 78 N HN 0.380 nan 8.380 nan 0.000 0.433 79 L N 0.083 121.341 121.223 0.059 0.000 2.131 79 L HA -0.008 4.330 4.340 -0.003 0.000 0.210 79 L C 2.409 179.324 176.870 0.076 0.000 1.092 79 L CA 1.114 55.974 54.840 0.033 0.000 0.759 79 L CB -0.684 41.356 42.059 -0.031 0.000 0.903 79 L HN 0.167 nan 8.230 nan 0.000 0.435 80 A N -0.162 122.700 122.820 0.070 0.000 1.986 80 A HA -0.156 4.163 4.320 -0.003 0.000 0.220 80 A C 2.292 179.945 177.584 0.115 0.000 1.171 80 A CA 2.138 54.221 52.037 0.077 0.000 0.640 80 A CB -0.652 18.377 19.000 0.049 0.000 0.811 80 A HN 0.249 nan 8.150 nan 0.000 0.451 81 V N -1.048 118.988 119.914 0.204 0.000 2.575 81 V HA -0.006 4.112 4.120 -0.003 0.000 0.242 81 V C 2.937 179.313 176.094 0.470 0.000 1.045 81 V CA 1.224 63.699 62.300 0.292 0.000 1.065 81 V CB -1.037 31.052 31.823 0.443 0.000 0.717 81 V HN 0.565 nan 8.190 nan 0.000 0.467 82 A N 0.549 123.641 122.820 0.454 0.000 1.948 82 A HA -0.288 4.031 4.320 -0.003 0.000 0.220 82 A C 1.858 179.599 177.584 0.262 0.000 1.177 82 A CA 2.405 54.651 52.037 0.348 0.000 0.636 82 A CB -0.620 18.385 19.000 0.008 0.000 0.815 82 A HN 0.553 nan 8.150 nan 0.000 0.449 83 D N -0.174 120.324 120.400 0.164 0.000 2.149 83 D HA -0.041 4.598 4.640 -0.003 0.000 0.201 83 D C 1.840 178.193 176.300 0.089 0.000 0.972 83 D CA 0.679 54.735 54.000 0.094 0.000 0.835 83 D CB -0.270 40.577 40.800 0.078 0.000 0.966 83 D HN 0.419 nan 8.370 nan 0.000 0.476 84 L N -0.420 120.866 121.223 0.105 0.000 2.217 84 L HA -0.059 4.279 4.340 -0.003 0.000 0.211 84 L C 1.876 178.738 176.870 -0.014 0.000 1.107 84 L CA 0.576 55.476 54.840 0.100 0.000 0.783 84 L CB -0.306 41.779 42.059 0.042 0.000 0.919 84 L HN -0.009 nan 8.230 nan 0.000 0.442 85 F N -0.101 119.869 119.950 0.033 0.000 2.234 85 F HA -0.155 4.370 4.527 -0.003 0.000 0.299 85 F C 2.556 178.167 175.800 -0.315 0.000 1.087 85 F CA 1.121 59.036 58.000 -0.141 0.000 1.340 85 F CB -0.444 38.562 39.000 0.009 0.000 1.031 85 F HN -0.000 nan 8.300 nan 0.000 0.500 86 M N -0.873 118.675 119.600 -0.086 0.000 2.067 86 M HA -0.193 4.286 4.480 -0.003 0.000 0.260 86 M C 2.252 178.146 176.300 -0.676 0.000 1.069 86 M CA 1.408 56.446 55.300 -0.437 0.000 1.117 86 M CB -0.864 31.396 32.600 -0.566 0.000 1.334 86 M HN -0.031 nan 8.290 nan 0.000 0.407 87 V N -0.162 119.507 119.914 -0.407 0.000 2.261 87 V HA -0.250 3.868 4.120 -0.003 0.000 0.246 87 V C 2.030 177.978 176.094 -0.243 0.000 1.047 87 V CA 2.034 64.212 62.300 -0.203 0.000 1.015 87 V CB -0.580 31.252 31.823 0.016 0.000 0.642 87 V HN 0.300 nan 8.190 nan 0.000 0.446 88 F N 0.127 119.988 119.950 -0.149 0.000 2.569 88 F HA 0.203 4.728 4.527 -0.003 0.000 0.295 88 F C 2.065 177.746 175.800 -0.198 0.000 1.115 88 F CA 0.900 58.812 58.000 -0.146 0.000 1.450 88 F CB -0.505 38.400 39.000 -0.159 0.000 1.107 88 F HN 0.182 nan 8.300 nan 0.000 0.563 89 G N -0.293 108.381 108.800 -0.209 0.000 2.610 89 G HA2 0.065 4.023 3.960 -0.003 0.000 0.215 89 G HA3 0.065 4.023 3.960 -0.003 0.000 0.215 89 G C 1.925 176.803 174.900 -0.036 0.000 1.243 89 G CA 0.632 45.493 45.100 -0.399 0.000 0.847 89 G HN 0.372 nan 8.290 nan 0.000 0.560 90 G N 0.522 109.297 108.800 -0.042 0.000 2.524 90 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.215 90 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.215 90 G C 1.642 176.632 174.900 0.149 0.000 1.239 90 G CA 0.985 46.127 45.100 0.070 0.000 0.798 90 G HN 0.202 nan 8.290 nan 0.000 0.557 91 F N 2.146 122.117 119.950 0.034 0.000 2.095 91 F HA -0.114 4.411 4.527 -0.003 0.000 0.298 91 F C 3.246 179.063 175.800 0.030 0.000 1.104 91 F CA 1.501 59.513 58.000 0.021 0.000 1.232 91 F CB -1.460 37.515 39.000 -0.041 0.000 0.987 91 F HN 0.310 nan 8.300 nan 0.000 0.475 92 T N -2.578 112.063 114.554 0.146 0.000 2.665 92 T HA -0.233 4.115 4.350 -0.003 0.000 0.268 92 T C 1.826 176.637 174.700 0.184 0.000 1.035 92 T CA 2.272 64.427 62.100 0.091 0.000 1.151 92 T CB -1.214 67.644 68.868 -0.017 0.000 0.862 92 T HN 0.266 nan 8.240 nan 0.000 0.438 93 T N 1.771 116.418 114.554 0.155 0.000 2.857 93 T HA -0.059 4.290 4.350 -0.003 0.000 0.266 93 T C 2.416 177.347 174.700 0.385 0.000 1.048 93 T CA 1.729 63.944 62.100 0.191 0.000 1.139 93 T CB -0.876 68.038 68.868 0.078 0.000 0.874 93 T HN 0.802 nan 8.240 nan 0.000 0.455 94 T N 1.678 116.450 114.554 0.362 0.000 2.857 94 T HA -0.033 4.315 4.350 -0.003 0.000 0.266 94 T C 2.024 176.925 174.700 0.336 0.000 1.048 94 T CA 1.032 63.361 62.100 0.381 0.000 1.139 94 T CB -0.519 68.562 68.868 0.356 0.000 0.874 94 T HN 0.239 nan 8.240 nan 0.000 0.455 95 L N 0.236 121.646 121.223 0.312 0.000 1.973 95 L HA 0.086 4.425 4.340 -0.003 0.000 0.208 95 L C 2.336 179.347 176.870 0.234 0.000 1.073 95 L CA 2.043 57.037 54.840 0.256 0.000 0.746 95 L CB -1.695 40.501 42.059 0.229 0.000 0.891 95 L HN 0.355 nan 8.230 nan 0.000 0.433 96 Y N 0.550 120.944 120.300 0.157 0.000 2.219 96 Y HA -0.346 4.203 4.550 -0.003 0.000 0.283 96 Y C 2.286 178.220 175.900 0.056 0.000 1.191 96 Y CA 2.475 60.650 58.100 0.125 0.000 1.199 96 Y CB -0.540 38.098 38.460 0.297 0.000 0.972 96 Y HN 0.383 nan 8.280 nan 0.000 0.527 97 T N -0.937 113.830 114.554 0.354 0.000 2.737 97 T HA -0.173 4.176 4.350 -0.003 0.000 0.265 97 T C 1.979 176.660 174.700 -0.033 0.000 1.038 97 T CA 1.695 63.885 62.100 0.150 0.000 1.144 97 T CB -0.376 68.510 68.868 0.030 0.000 0.866 97 T HN 0.339 nan 8.240 nan 0.000 0.434 98 S N 1.241 116.954 115.700 0.021 0.000 2.474 98 S HA 0.075 4.543 4.470 -0.003 0.000 0.235 98 S C 1.895 176.505 174.600 0.017 0.000 0.997 98 S CA 0.578 58.817 58.200 0.066 0.000 0.949 98 S CB -0.379 62.868 63.200 0.078 0.000 0.766 98 S HN 0.377 nan 8.310 nan 0.000 0.517 99 L N -0.049 121.084 121.223 -0.150 0.000 2.156 99 L HA -0.021 4.317 4.340 -0.003 0.000 0.208 99 L C 1.856 178.588 176.870 -0.230 0.000 1.095 99 L CA 1.210 55.910 54.840 -0.233 0.000 0.770 99 L CB -0.546 41.248 42.059 -0.441 0.000 0.914 99 L HN 0.380 nan 8.230 nan 0.000 0.439 100 H N -0.468 118.514 119.070 -0.146 0.000 2.551 100 H HA 0.145 4.699 4.556 -0.002 0.000 0.266 100 H C 1.479 176.650 175.328 -0.261 0.000 0.964 100 H CA 0.287 56.252 56.048 -0.139 0.000 1.180 100 H CB 0.303 29.968 29.762 -0.162 0.000 1.408 100 H HN 0.390 nan 8.280 nan 0.000 0.563 101 G N 0.834 109.442 108.800 -0.320 0.000 2.221 101 G HA2 -0.309 3.650 3.960 -0.003 0.000 0.265 101 G HA3 -0.309 3.650 3.960 -0.003 0.000 0.265 101 G C -0.474 174.155 174.900 -0.451 0.000 1.041 101 G CA 0.803 45.359 45.100 -0.907 0.000 0.807 101 G HN 0.658 nan 8.290 nan 0.000 0.502 102 Y N -4.062 116.001 120.300 -0.394 0.000 2.895 102 Y HA 0.478 5.027 4.550 -0.003 0.000 0.399 102 Y C -1.094 174.666 175.900 -0.234 0.000 1.127 102 Y CA -3.051 54.835 58.100 -0.356 0.000 1.395 102 Y CB -0.198 38.054 38.460 -0.346 0.000 1.520 102 Y HN 0.310 nan 8.280 nan 0.000 0.527 103 F N 3.293 122.948 119.950 -0.491 0.000 2.543 103 F HA 0.362 4.888 4.527 -0.003 0.000 0.375 103 F C 1.543 176.889 175.800 -0.756 0.000 1.075 103 F CA 0.395 58.140 58.000 -0.425 0.000 1.225 103 F CB 1.062 39.908 39.000 -0.258 0.000 1.099 103 F HN 0.606 nan 8.300 nan 0.000 0.561 104 V N 0.390 120.059 119.914 -0.408 0.000 2.725 104 V HA -0.114 4.004 4.120 -0.003 0.000 0.247 104 V C 1.682 177.658 176.094 -0.196 0.000 1.058 104 V CA 0.988 62.998 62.300 -0.483 0.000 1.080 104 V CB -1.070 30.408 31.823 -0.575 0.000 0.713 104 V HN 0.623 nan 8.190 nan 0.000 0.465 105 F N 2.563 122.580 119.950 0.112 0.000 2.771 105 F HA 0.481 5.006 4.527 -0.002 0.000 0.299 105 F C 1.746 177.609 175.800 0.105 0.000 1.177 105 F CA 0.938 58.990 58.000 0.086 0.000 1.450 105 F CB -0.730 38.304 39.000 0.057 0.000 1.114 105 F HN 0.526 nan 8.300 nan 0.000 0.587 106 G N 0.633 109.636 108.800 0.338 0.000 2.760 106 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.246 106 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.246 106 G C -2.152 172.944 174.900 0.326 0.000 1.359 106 G CA -0.575 44.723 45.100 0.330 0.000 0.861 106 G HN 0.034 nan 8.290 nan 0.000 0.541 107 P HA 0.010 nan 4.420 nan 0.000 0.223 107 P C 1.935 179.203 177.300 -0.053 0.000 1.151 107 P CA 2.162 65.149 63.100 -0.187 0.000 0.787 107 P CB -0.046 31.350 31.700 -0.507 0.000 0.788 108 T N -2.012 112.523 114.554 -0.032 0.000 2.996 108 T HA -0.078 4.270 4.350 -0.003 0.000 0.271 108 T C 1.709 176.392 174.700 -0.027 0.000 1.126 108 T CA 1.771 63.856 62.100 -0.026 0.000 1.103 108 T CB -1.006 67.862 68.868 0.000 0.000 0.870 108 T HN 0.154 nan 8.240 nan 0.000 0.528 109 G N -0.528 108.272 108.800 0.001 0.000 2.641 109 G HA2 -0.046 3.912 3.960 -0.003 0.000 0.207 109 G HA3 -0.046 3.912 3.960 -0.003 0.000 0.207 109 G C 1.749 176.539 174.900 -0.184 0.000 1.137 109 G CA 0.464 45.536 45.100 -0.047 0.000 0.824 109 G HN 0.607 nan 8.290 nan 0.000 0.547 110 c N 1.199 119.571 118.600 -0.380 0.000 2.485 110 c HA 0.133 4.701 4.570 -0.003 0.000 0.283 110 c C 2.223 176.220 174.090 -0.156 0.000 1.478 110 c CA 0.526 56.577 56.329 -0.463 0.000 1.741 110 c CB -1.576 40.635 42.510 -0.498 0.000 1.675 110 c HN 0.277 nan 8.230 nan 0.000 0.573 111 N N 0.885 119.486 118.700 -0.164 0.000 2.258 111 N HA 0.100 4.838 4.740 -0.003 0.000 0.183 111 N C 1.699 177.001 175.510 -0.347 0.000 1.029 111 N CA 1.436 54.328 53.050 -0.263 0.000 0.857 111 N CB -0.490 37.872 38.487 -0.208 0.000 1.008 111 N HN 0.503 nan 8.380 nan 0.000 0.433 112 L N 1.031 122.154 121.223 -0.167 0.000 1.970 112 L HA -0.158 4.181 4.340 -0.003 0.000 0.212 112 L C 2.364 179.305 176.870 0.118 0.000 1.071 112 L CA 1.361 56.224 54.840 0.038 0.000 0.751 112 L CB -0.739 41.456 42.059 0.227 0.000 0.889 112 L HN 0.156 nan 8.230 nan 0.000 0.432 113 E N 0.957 121.209 120.200 0.087 0.000 2.045 113 E HA -0.243 4.105 4.350 -0.003 0.000 0.212 113 E C 2.094 178.736 176.600 0.070 0.000 1.039 113 E CA 2.112 58.602 56.400 0.149 0.000 0.860 113 E CB -0.643 29.199 29.700 0.237 0.000 0.776 113 E HN 0.437 nan 8.360 nan 0.000 0.467 114 G N 0.279 109.055 108.800 -0.041 0.000 2.459 114 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.217 114 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.217 114 G C 1.657 176.374 174.900 -0.305 0.000 1.183 114 G CA 0.904 45.977 45.100 -0.045 0.000 0.776 114 G HN 0.365 nan 8.290 nan 0.000 0.552 115 F N 1.077 120.366 119.950 -1.102 0.000 2.027 115 F HA -0.070 4.455 4.527 -0.002 0.000 0.297 115 F C 1.836 177.439 175.800 -0.328 0.000 1.129 115 F CA 1.211 58.702 58.000 -0.849 0.000 1.195 115 F CB -0.476 37.953 39.000 -0.950 0.000 0.960 115 F HN 0.077 nan 8.300 nan 0.000 0.485 116 F N 0.222 120.078 119.950 -0.157 0.000 2.733 116 F HA 0.191 4.716 4.527 -0.003 0.000 0.301 116 F C 1.490 177.178 175.800 -0.187 0.000 1.240 116 F CA 0.435 58.326 58.000 -0.182 0.000 1.432 116 F CB -1.060 37.947 39.000 0.011 0.000 1.089 116 F HN 0.177 nan 8.300 nan 0.000 0.533 117 A N -1.646 121.164 122.820 -0.017 0.000 1.780 117 A HA 0.070 4.388 4.320 -0.003 0.000 0.208 117 A C 2.054 179.687 177.584 0.082 0.000 1.761 117 A CA 0.607 52.675 52.037 0.052 0.000 1.183 117 A CB -0.494 18.559 19.000 0.088 0.000 1.162 117 A HN 0.162 nan 8.150 nan 0.000 0.472 118 T N 1.291 115.869 114.554 0.040 0.000 2.570 118 T HA -0.252 4.097 4.350 -0.003 0.000 0.266 118 T C 1.855 176.483 174.700 -0.120 0.000 1.071 118 T CA 2.052 64.156 62.100 0.006 0.000 1.172 118 T CB -0.664 68.257 68.868 0.089 0.000 0.864 118 T HN 0.281 nan 8.240 nan 0.000 0.421 119 L N 1.040 122.098 121.223 -0.275 0.000 1.997 119 L HA -0.186 4.152 4.340 -0.003 0.000 0.227 119 L C 2.712 179.461 176.870 -0.202 0.000 1.087 119 L CA 2.482 57.119 54.840 -0.338 0.000 0.797 119 L CB -1.158 40.590 42.059 -0.518 0.000 0.902 119 L HN 0.392 nan 8.230 nan 0.000 0.441 120 G N -1.921 106.821 108.800 -0.098 0.000 2.442 120 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.219 120 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.219 120 G C 1.473 176.396 174.900 0.038 0.000 1.141 120 G CA 0.680 45.763 45.100 -0.028 0.000 0.763 120 G HN 0.655 nan 8.290 nan 0.000 0.554 121 G N 0.415 109.255 108.800 0.067 0.000 2.418 121 G HA2 -0.125 3.834 3.960 -0.003 0.000 0.217 121 G HA3 -0.125 3.834 3.960 -0.003 0.000 0.217 121 G C 1.671 176.453 174.900 -0.198 0.000 1.158 121 G CA 1.016 46.034 45.100 -0.137 0.000 0.771 121 G HN 0.348 nan 8.290 nan 0.000 0.545 122 E N 0.401 120.508 120.200 -0.156 0.000 2.107 122 E HA -0.006 4.342 4.350 -0.003 0.000 0.191 122 E C 2.594 179.216 176.600 0.037 0.000 0.982 122 E CA 0.352 56.730 56.400 -0.036 0.000 0.809 122 E CB -0.174 29.549 29.700 0.038 0.000 0.756 122 E HN 0.530 nan 8.360 nan 0.000 0.459 123 I N 0.952 121.454 120.570 -0.114 0.000 2.394 123 I HA -0.229 3.940 4.170 -0.003 0.000 0.251 123 I C 2.373 178.442 176.117 -0.080 0.000 1.136 123 I CA 0.944 62.129 61.300 -0.192 0.000 1.425 123 I CB -0.240 37.476 38.000 -0.473 0.000 1.079 123 I HN -0.019 nan 8.210 nan 0.000 0.425 124 A N 0.854 123.649 122.820 -0.041 0.000 1.841 124 A HA -0.166 4.152 4.320 -0.003 0.000 0.214 124 A C 2.366 179.874 177.584 -0.126 0.000 1.195 124 A CA 1.277 53.324 52.037 0.017 0.000 0.611 124 A CB -0.942 18.189 19.000 0.217 0.000 0.835 124 A HN 0.388 nan 8.150 nan 0.000 0.443 125 L N -1.736 119.318 121.223 -0.282 0.000 2.013 125 L HA -0.247 4.092 4.340 -0.003 0.000 0.212 125 L C 2.535 179.078 176.870 -0.545 0.000 1.073 125 L CA 2.021 56.428 54.840 -0.721 0.000 0.753 125 L CB -0.332 41.269 42.059 -0.764 0.000 0.890 125 L HN 0.700 nan 8.230 nan 0.000 0.432 126 W N -0.717 120.480 121.300 -0.172 0.000 2.418 126 W HA -0.087 4.572 4.660 -0.003 0.000 0.292 126 W C 2.638 179.148 176.519 -0.015 0.000 1.213 126 W CA 0.748 58.060 57.345 -0.055 0.000 1.283 126 W CB -0.387 29.069 29.460 -0.008 0.000 1.119 126 W HN 0.006 nan 8.180 nan 0.000 0.542 127 S N 0.866 116.644 115.700 0.130 0.000 2.584 127 S HA -0.071 4.398 4.470 -0.003 0.000 0.240 127 S C 1.560 176.167 174.600 0.010 0.000 0.975 127 S CA 0.740 58.983 58.200 0.072 0.000 0.949 127 S CB -0.332 62.880 63.200 0.019 0.000 0.761 127 S HN 0.222 nan 8.310 nan 0.000 0.536 128 L N -0.468 120.726 121.223 -0.048 0.000 2.362 128 L HA 0.079 4.417 4.340 -0.003 0.000 0.204 128 L C 2.136 178.975 176.870 -0.052 0.000 1.060 128 L CA 0.376 55.163 54.840 -0.088 0.000 0.827 128 L CB -0.492 41.436 42.059 -0.219 0.000 1.027 128 L HN 0.153 nan 8.230 nan 0.000 0.474 129 V N 0.216 120.103 119.914 -0.046 0.000 2.252 129 V HA -0.273 3.846 4.120 -0.003 0.000 0.249 129 V C 2.424 178.543 176.094 0.042 0.000 1.056 129 V CA 1.949 64.259 62.300 0.016 0.000 1.022 129 V CB -0.590 31.311 31.823 0.130 0.000 0.641 129 V HN 0.250 nan 8.190 nan 0.000 0.445 130 V N -0.763 119.192 119.914 0.069 0.000 2.626 130 V HA -0.187 3.931 4.120 -0.003 0.000 0.252 130 V C 2.213 178.316 176.094 0.015 0.000 1.067 130 V CA 1.462 63.774 62.300 0.020 0.000 1.081 130 V CB -0.672 31.173 31.823 0.038 0.000 0.686 130 V HN 0.429 nan 8.190 nan 0.000 0.468 131 L N -0.093 121.134 121.223 0.006 0.000 2.072 131 L HA -0.043 4.295 4.340 -0.003 0.000 0.205 131 L C 2.710 179.577 176.870 -0.005 0.000 1.079 131 L CA 1.315 56.143 54.840 -0.020 0.000 0.752 131 L CB -0.517 41.526 42.059 -0.026 0.000 0.906 131 L HN 0.367 nan 8.230 nan 0.000 0.436 132 A N 0.417 123.245 122.820 0.014 0.000 1.845 132 A HA -0.215 4.103 4.320 -0.003 0.000 0.215 132 A C 2.120 179.757 177.584 0.087 0.000 1.195 132 A CA 1.522 53.582 52.037 0.039 0.000 0.616 132 A CB -0.742 18.280 19.000 0.036 0.000 0.832 132 A HN 0.304 nan 8.150 nan 0.000 0.443 133 I N -0.304 120.316 120.570 0.083 0.000 2.113 133 I HA -0.346 3.822 4.170 -0.003 0.000 0.242 133 I C 2.684 178.933 176.117 0.219 0.000 1.057 133 I CA 2.002 63.383 61.300 0.135 0.000 1.314 133 I CB -0.313 37.731 38.000 0.073 0.000 1.022 133 I HN 0.444 nan 8.210 nan 0.000 0.408 134 E N 0.879 121.164 120.200 0.141 0.000 2.070 134 E HA -0.269 4.080 4.350 -0.003 0.000 0.197 134 E C 2.321 178.959 176.600 0.063 0.000 1.004 134 E CA 1.591 58.014 56.400 0.038 0.000 0.805 134 E CB -0.025 29.510 29.700 -0.274 0.000 0.744 134 E HN 0.278 nan 8.360 nan 0.000 0.451 135 R N -0.279 120.250 120.500 0.049 0.000 2.096 135 R HA -0.143 4.196 4.340 -0.003 0.000 0.235 135 R C 2.246 178.599 176.300 0.089 0.000 1.127 135 R CA 1.173 57.297 56.100 0.039 0.000 0.968 135 R CB -1.489 28.820 30.300 0.016 0.000 0.861 135 R HN 0.380 nan 8.270 nan 0.000 0.440 136 Y N 1.196 121.519 120.300 0.039 0.000 2.114 136 Y HA -0.218 4.330 4.550 -0.002 0.000 0.284 136 Y C 2.124 178.075 175.900 0.085 0.000 1.143 136 Y CA 1.641 59.773 58.100 0.053 0.000 1.135 136 Y CB -0.218 38.288 38.460 0.077 0.000 0.980 136 Y HN -0.202 nan 8.280 nan 0.000 0.499 137 V N -1.135 118.922 119.914 0.238 0.000 2.594 137 V HA -0.253 3.865 4.120 -0.003 0.000 0.253 137 V C 2.075 178.238 176.094 0.114 0.000 1.069 137 V CA 1.540 63.949 62.300 0.181 0.000 1.082 137 V CB -0.729 31.294 31.823 0.334 0.000 0.680 137 V HN 0.359 nan 8.190 nan 0.000 0.469 138 V N -1.151 118.831 119.914 0.113 0.000 2.436 138 V HA -0.042 4.076 4.120 -0.003 0.000 0.240 138 V C 2.224 178.314 176.094 -0.007 0.000 1.040 138 V CA 1.153 63.493 62.300 0.068 0.000 1.052 138 V CB 0.493 32.345 31.823 0.047 0.000 0.707 138 V HN 0.319 nan 8.190 nan 0.000 0.469 139 V N 0.654 120.547 119.914 -0.035 0.000 2.221 139 V HA -0.207 3.912 4.120 -0.003 0.000 0.240 139 V C 1.691 177.735 176.094 -0.083 0.000 1.041 139 V CA 1.984 64.251 62.300 -0.055 0.000 0.991 139 V CB -0.474 31.322 31.823 -0.046 0.000 0.634 139 V HN 0.773 nan 8.190 nan 0.000 0.450 140 C N 2.021 121.241 119.300 -0.133 0.000 2.874 140 C HA 0.401 4.860 4.460 -0.003 0.000 0.523 140 C C 0.787 175.658 174.990 -0.198 0.000 1.234 140 C CA -1.655 57.298 59.018 -0.108 0.000 1.485 140 C CB -2.540 25.227 27.740 0.044 0.000 1.916 140 C HN 0.640 nan 8.230 nan 0.000 0.630 141 K N 0.382 120.703 120.400 -0.131 0.000 2.427 141 K HA -0.061 4.257 4.320 -0.003 0.000 0.262 141 K C -1.876 174.667 176.600 -0.095 0.000 1.094 141 K CA -0.158 56.068 56.287 -0.101 0.000 1.184 141 K CB -0.239 32.238 32.500 -0.038 0.000 0.796 141 K HN 0.268 nan 8.250 nan 0.000 0.491 142 P HA -0.157 nan 4.420 nan 0.000 0.217 142 P C 1.098 178.405 177.300 0.011 0.000 1.235 142 P CA 0.444 63.541 63.100 -0.005 0.000 0.726 142 P CB 0.184 31.921 31.700 0.062 0.000 0.664 143 M N -1.158 118.454 119.600 0.021 0.000 1.995 143 M HA 0.061 4.539 4.480 -0.003 0.000 0.179 143 M C 1.249 177.557 176.300 0.013 0.000 1.484 143 M CA 0.595 55.906 55.300 0.019 0.000 1.506 143 M CB -0.239 32.376 32.600 0.024 0.000 0.911 143 M HN 0.168 nan 8.290 nan 0.000 0.695 144 S N -0.022 115.690 115.700 0.020 0.000 2.477 144 S HA 0.207 4.676 4.470 -0.003 0.000 0.261 144 S C -0.420 174.189 174.600 0.014 0.000 1.197 144 S CA -0.577 57.631 58.200 0.013 0.000 1.015 144 S CB -0.048 63.159 63.200 0.011 0.000 1.077 144 S HN 0.593 nan 8.310 nan 0.000 0.505 145 N N -0.185 118.510 118.700 -0.009 0.000 2.844 145 N HA 0.399 5.138 4.740 -0.003 0.000 0.268 145 N C -1.561 173.910 175.510 -0.065 0.000 1.574 145 N CA -0.076 52.964 53.050 -0.018 0.000 0.838 145 N CB 0.380 38.849 38.487 -0.031 0.000 1.177 145 N HN 0.423 nan 8.380 nan 0.000 0.495 146 F N 1.345 121.278 119.950 -0.030 0.000 2.798 146 F HA 0.247 4.772 4.527 -0.002 0.000 0.291 146 F C 0.430 176.205 175.800 -0.041 0.000 1.174 146 F CA -0.819 57.175 58.000 -0.010 0.000 1.392 146 F CB -0.202 38.787 39.000 -0.019 0.000 0.966 146 F HN 0.054 nan 8.300 nan 0.000 0.509 147 R N -0.271 120.295 120.500 0.110 0.000 2.474 147 R HA -0.136 4.202 4.340 -0.003 0.000 0.290 147 R C -0.299 176.128 176.300 0.212 0.000 0.918 147 R CA 0.005 56.174 56.100 0.115 0.000 1.130 147 R CB -0.653 29.726 30.300 0.131 0.000 0.881 147 R HN 0.095 nan 8.270 nan 0.000 0.416 148 F N 1.579 121.597 119.950 0.112 0.000 2.126 148 F HA -0.198 4.327 4.527 -0.003 0.000 0.448 148 F C 1.794 177.743 175.800 0.248 0.000 0.870 148 F CA 1.321 59.444 58.000 0.205 0.000 1.025 148 F CB -0.317 38.753 39.000 0.117 0.000 0.805 148 F HN 0.713 nan 8.300 nan 0.000 0.505 149 G N 3.356 112.439 108.800 0.473 0.000 2.503 149 G HA2 0.197 4.156 3.960 -0.003 0.000 0.257 149 G HA3 0.197 4.156 3.960 -0.003 0.000 0.257 149 G C 0.609 175.619 174.900 0.184 0.000 1.214 149 G CA -0.645 44.591 45.100 0.227 0.000 0.839 149 G HN 0.783 nan 8.290 nan 0.000 0.559 150 E N 0.871 121.151 120.200 0.134 0.000 2.284 150 E HA -0.215 4.133 4.350 -0.003 0.000 0.200 150 E C 2.020 178.594 176.600 -0.044 0.000 1.008 150 E CA 0.903 57.358 56.400 0.091 0.000 0.829 150 E CB 0.078 29.869 29.700 0.152 0.000 0.744 150 E HN 0.455 nan 8.360 nan 0.000 0.491 151 N N 0.720 119.392 118.700 -0.048 0.000 2.013 151 N HA -0.169 4.570 4.740 -0.003 0.000 0.195 151 N C 1.646 177.076 175.510 -0.133 0.000 1.051 151 N CA 1.455 54.420 53.050 -0.142 0.000 0.851 151 N CB -0.444 37.890 38.487 -0.256 0.000 1.044 151 N HN 0.391 nan 8.380 nan 0.000 0.422 152 H N 0.530 119.614 119.070 0.023 0.000 2.460 152 H HA -0.040 4.515 4.556 -0.003 0.000 0.297 152 H C 1.965 177.341 175.328 0.081 0.000 1.103 152 H CA 1.248 57.322 56.048 0.044 0.000 1.292 152 H CB 0.017 29.796 29.762 0.028 0.000 1.376 152 H HN 0.313 nan 8.280 nan 0.000 0.531 153 A N 1.188 124.074 122.820 0.110 0.000 1.858 153 A HA -0.152 4.167 4.320 -0.003 0.000 0.216 153 A C 2.131 179.598 177.584 -0.196 0.000 1.190 153 A CA 1.440 53.404 52.037 -0.120 0.000 0.617 153 A CB -0.357 18.357 19.000 -0.476 0.000 0.827 153 A HN 0.229 nan 8.150 nan 0.000 0.443 154 I N 0.838 121.265 120.570 -0.238 0.000 2.069 154 I HA -0.324 3.845 4.170 -0.003 0.000 0.237 154 I C 2.672 178.786 176.117 -0.005 0.000 1.053 154 I CA 1.983 63.208 61.300 -0.125 0.000 1.311 154 I CB -1.711 36.231 38.000 -0.097 0.000 1.030 154 I HN 0.392 nan 8.210 nan 0.000 0.398 155 M N 0.524 120.131 119.600 0.011 0.000 2.255 155 M HA -0.156 4.323 4.480 -0.003 0.000 0.259 155 M C 2.205 178.578 176.300 0.122 0.000 1.071 155 M CA 2.039 57.377 55.300 0.063 0.000 1.074 155 M CB -2.026 30.606 32.600 0.052 0.000 1.384 155 M HN 0.389 nan 8.290 nan 0.000 0.415 156 G N 0.485 109.345 108.800 0.100 0.000 2.408 156 G HA2 0.062 4.021 3.960 -0.003 0.000 0.213 156 G HA3 0.062 4.021 3.960 -0.003 0.000 0.213 156 G C 1.609 176.640 174.900 0.219 0.000 1.177 156 G CA 0.448 45.619 45.100 0.118 0.000 0.802 156 G HN 0.347 nan 8.290 nan 0.000 0.533 157 V N 1.686 121.698 119.914 0.163 0.000 2.358 157 V HA -0.062 4.057 4.120 -0.003 0.000 0.246 157 V C 3.298 179.591 176.094 0.330 0.000 1.047 157 V CA 1.897 64.335 62.300 0.231 0.000 1.035 157 V CB -0.741 31.195 31.823 0.187 0.000 0.658 157 V HN 0.432 nan 8.190 nan 0.000 0.452 158 A N -0.317 122.647 122.820 0.240 0.000 1.933 158 A HA -0.228 4.090 4.320 -0.003 0.000 0.218 158 A C 2.098 179.821 177.584 0.231 0.000 1.175 158 A CA 1.828 53.994 52.037 0.215 0.000 0.628 158 A CB -0.744 18.323 19.000 0.112 0.000 0.814 158 A HN 0.528 nan 8.150 nan 0.000 0.444 159 F N 2.067 122.061 119.950 0.074 0.000 2.087 159 F HA -0.299 4.227 4.527 -0.002 0.000 0.299 159 F C 2.764 178.549 175.800 -0.026 0.000 1.100 159 F CA 2.816 60.819 58.000 0.006 0.000 1.226 159 F CB -0.673 38.325 39.000 -0.004 0.000 0.983 159 F HN 0.374 nan 8.300 nan 0.000 0.479 160 T N -2.263 112.385 114.554 0.158 0.000 2.643 160 T HA -0.310 4.038 4.350 -0.003 0.000 0.264 160 T C 1.817 176.417 174.700 -0.167 0.000 1.045 160 T CA 1.641 63.735 62.100 -0.011 0.000 1.155 160 T CB -1.515 67.400 68.868 0.077 0.000 0.863 160 T HN 0.531 nan 8.240 nan 0.000 0.420 161 W N 1.402 122.666 121.300 -0.060 0.000 2.305 161 W HA -0.109 4.550 4.660 -0.003 0.000 0.308 161 W C 2.642 179.081 176.519 -0.132 0.000 1.226 161 W CA 1.131 58.432 57.345 -0.073 0.000 1.253 161 W CB -0.975 28.460 29.460 -0.042 0.000 1.146 161 W HN 0.114 nan 8.180 nan 0.000 0.507 162 V N -0.005 119.923 119.914 0.023 0.000 2.222 162 V HA -0.387 3.732 4.120 -0.003 0.000 0.240 162 V C 2.339 178.297 176.094 -0.227 0.000 1.040 162 V CA 1.891 64.129 62.300 -0.104 0.000 0.988 162 V CB -1.256 30.454 31.823 -0.188 0.000 0.633 162 V HN 0.063 nan 8.190 nan 0.000 0.452 163 M N 0.138 119.411 119.600 -0.545 0.000 2.147 163 M HA -0.314 4.165 4.480 -0.003 0.000 0.253 163 M C 2.295 178.421 176.300 -0.290 0.000 1.075 163 M CA 2.681 57.564 55.300 -0.696 0.000 1.085 163 M CB -1.683 29.905 32.600 -1.687 0.000 1.305 163 M HN 0.502 nan 8.290 nan 0.000 0.409 164 A N -0.544 122.129 122.820 -0.246 0.000 2.019 164 A HA -0.101 4.217 4.320 -0.003 0.000 0.219 164 A C 2.241 179.805 177.584 -0.033 0.000 1.164 164 A CA 1.176 53.195 52.037 -0.031 0.000 0.644 164 A CB -0.680 18.255 19.000 -0.108 0.000 0.805 164 A HN 0.540 nan 8.150 nan 0.000 0.449 165 L N -1.449 119.773 121.223 -0.002 0.000 2.375 165 L HA 0.014 4.352 4.340 -0.003 0.000 0.215 165 L C 2.746 179.678 176.870 0.104 0.000 1.108 165 L CA 0.712 55.596 54.840 0.074 0.000 0.830 165 L CB -0.449 41.686 42.059 0.126 0.000 0.959 165 L HN 0.400 nan 8.230 nan 0.000 0.457 166 A N -1.038 121.836 122.820 0.090 0.000 2.216 166 A HA -0.198 4.121 4.320 -0.003 0.000 0.214 166 A C 2.304 179.997 177.584 0.182 0.000 1.160 166 A CA 1.397 53.538 52.037 0.172 0.000 0.725 166 A CB -0.706 18.424 19.000 0.217 0.000 0.784 166 A HN 0.583 nan 8.150 nan 0.000 0.472 167 C N -2.454 116.837 119.300 -0.015 0.000 2.406 167 C HA 0.526 4.984 4.460 -0.003 0.000 0.343 167 C C 2.954 178.049 174.990 0.175 0.000 1.397 167 C CA 1.006 59.941 59.018 -0.139 0.000 2.069 167 C CB -0.620 26.776 27.740 -0.573 0.000 2.374 167 C HN 0.627 nan 8.230 nan 0.000 0.545 168 A N 0.843 123.737 122.820 0.123 0.000 1.897 168 A HA 0.266 4.585 4.320 -0.003 0.000 0.215 168 A C 2.411 180.277 177.584 0.469 0.000 1.181 168 A CA 1.960 54.134 52.037 0.229 0.000 0.620 168 A CB -1.105 17.797 19.000 -0.164 0.000 0.821 168 A HN 0.842 nan 8.150 nan 0.000 0.443 169 A N 0.377 123.434 122.820 0.396 0.000 1.877 169 A HA 0.009 4.328 4.320 -0.003 0.000 0.216 169 A C 0.242 177.925 177.584 0.165 0.000 1.186 169 A CA 1.725 53.945 52.037 0.305 0.000 0.620 169 A CB -1.680 17.446 19.000 0.210 0.000 0.822 169 A HN 0.421 nan 8.150 nan 0.000 0.443 170 P HA -0.166 nan 4.420 nan 0.000 0.216 170 P C -1.330 175.882 177.300 -0.147 0.000 1.157 170 P CA 2.328 65.500 63.100 0.119 0.000 0.880 170 P CB -0.964 30.972 31.700 0.394 0.000 0.791 171 P HA -0.125 nan 4.420 nan 0.000 0.220 171 P C 1.731 178.886 177.300 -0.243 0.000 1.148 171 P CA 1.144 63.854 63.100 -0.649 0.000 0.803 171 P CB -0.299 30.844 31.700 -0.929 0.000 0.782 172 L N 0.389 121.598 121.223 -0.024 0.000 2.109 172 L HA -0.088 4.250 4.340 -0.003 0.000 0.207 172 L C 2.394 179.248 176.870 -0.027 0.000 1.086 172 L CA 1.156 56.022 54.840 0.044 0.000 0.760 172 L CB -0.411 41.651 42.059 0.005 0.000 0.910 172 L HN -0.149 nan 8.230 nan 0.000 0.437 173 V N -3.476 116.422 119.914 -0.026 0.000 3.306 173 V HA 0.384 4.502 4.120 -0.003 0.000 0.264 173 V C 1.223 177.309 176.094 -0.013 0.000 1.149 173 V CA 0.469 62.757 62.300 -0.021 0.000 1.143 173 V CB -0.636 31.183 31.823 -0.007 0.000 0.767 173 V HN 0.491 nan 8.190 nan 0.000 0.476 174 G N -0.985 107.800 108.800 -0.025 0.000 2.215 174 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.198 174 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.198 174 G C -0.575 174.362 174.900 0.061 0.000 1.047 174 G CA -0.044 45.056 45.100 -0.001 0.000 0.747 174 G HN 0.786 nan 8.290 nan 0.000 0.495 175 W N 1.461 122.620 121.300 -0.236 0.000 2.243 175 W HA 0.674 5.332 4.660 -0.003 0.000 0.331 175 W C 0.556 176.708 176.519 -0.613 0.000 0.895 175 W CA -0.188 56.992 57.345 -0.276 0.000 1.580 175 W CB -0.217 29.137 29.460 -0.178 0.000 1.568 175 W HN 0.958 nan 8.180 nan 0.000 0.372 176 S N 1.469 116.985 115.700 -0.306 0.000 3.999 176 S HA -0.075 4.393 4.470 -0.003 0.000 0.634 176 S C -0.974 173.448 174.600 -0.297 0.000 1.784 176 S CA 0.584 58.525 58.200 -0.432 0.000 2.337 176 S CB -0.768 61.836 63.200 -0.993 0.000 0.319 176 S HN 0.867 nan 8.310 nan 0.000 1.400 177 R N -0.376 119.900 120.500 -0.373 0.000 3.964 177 R HA 0.329 4.667 4.340 -0.003 0.000 0.244 177 R C -2.169 173.981 176.300 -0.250 0.000 1.004 177 R CA -0.869 55.094 56.100 -0.227 0.000 1.148 177 R CB -0.560 29.712 30.300 -0.047 0.000 1.234 177 R HN 0.462 nan 8.270 nan 0.000 0.567 178 Y N 2.750 123.048 120.300 -0.004 0.000 2.436 178 Y HA 0.483 5.031 4.550 -0.003 0.000 0.336 178 Y C 0.709 176.684 175.900 0.125 0.000 1.049 178 Y CA -0.101 58.033 58.100 0.057 0.000 1.294 178 Y CB 0.846 39.337 38.460 0.052 0.000 1.179 178 Y HN 0.484 nan 8.280 nan 0.000 0.520 179 I N 6.053 126.815 120.570 0.320 0.000 2.686 179 I HA 0.448 4.617 4.170 -0.003 0.000 0.295 179 I C -2.787 173.564 176.117 0.389 0.000 1.114 179 I CA -2.921 58.593 61.300 0.357 0.000 1.038 179 I CB 2.692 40.876 38.000 0.306 0.000 1.238 179 I HN 0.289 nan 8.210 nan 0.000 0.420 180 P HA 0.071 nan 4.420 nan 0.000 0.263 180 P C -1.420 176.025 177.300 0.241 0.000 1.195 180 P CA 0.324 63.651 63.100 0.378 0.000 0.762 180 P CB 0.287 32.169 31.700 0.302 0.000 0.799 181 E N 1.999 122.399 120.200 0.333 0.000 2.248 181 E HA 0.441 4.790 4.350 -0.003 0.000 0.272 181 E C 1.288 178.073 176.600 0.309 0.000 1.008 181 E CA -0.626 56.006 56.400 0.387 0.000 0.856 181 E CB 0.629 30.669 29.700 0.567 0.000 1.120 181 E HN 0.523 nan 8.360 nan 0.000 0.397 182 G N 2.283 111.289 108.800 0.343 0.000 2.698 182 G HA2 -0.420 3.539 3.960 -0.003 0.000 0.337 182 G HA3 -0.420 3.539 3.960 -0.003 0.000 0.337 182 G C 0.792 175.761 174.900 0.116 0.000 1.196 182 G CA 0.939 46.202 45.100 0.272 0.000 0.965 182 G HN 0.595 nan 8.290 nan 0.000 0.550 183 M N 1.703 121.322 119.600 0.033 0.000 2.568 183 M HA 0.112 4.591 4.480 -0.003 0.000 0.226 183 M C 0.482 176.761 176.300 -0.034 0.000 1.148 183 M CA 0.867 56.087 55.300 -0.133 0.000 1.007 183 M CB -0.084 32.243 32.600 -0.454 0.000 1.651 183 M HN 0.501 nan 8.290 nan 0.000 0.488 184 Q N -1.390 118.432 119.800 0.036 0.000 2.460 184 Q HA -0.232 4.106 4.340 -0.003 0.000 0.311 184 Q C 0.045 175.934 176.000 -0.186 0.000 1.396 184 Q CA 0.630 56.425 55.803 -0.013 0.000 0.838 184 Q CB -2.926 25.770 28.738 -0.069 0.000 1.140 184 Q HN 0.646 nan 8.270 nan 0.000 0.415 185 C N -0.721 118.552 119.300 -0.045 0.000 3.865 185 C HA 0.276 4.734 4.460 -0.003 0.000 0.297 185 C C 0.645 175.754 174.990 0.199 0.000 1.758 185 C CA 0.327 59.287 59.018 -0.097 0.000 1.778 185 C CB 0.426 28.240 27.740 0.123 0.000 3.158 185 C HN 0.653 nan 8.230 nan 0.000 0.598 186 S N -0.680 115.177 115.700 0.263 0.000 2.547 186 S HA 0.701 5.170 4.470 -0.003 0.000 0.281 186 S C -1.108 173.728 174.600 0.392 0.000 1.118 186 S CA -0.365 57.969 58.200 0.224 0.000 0.947 186 S CB 1.124 64.304 63.200 -0.033 0.000 1.053 186 S HN 0.257 nan 8.310 nan 0.000 0.482 187 c N 2.435 121.283 118.600 0.413 0.000 2.379 187 c HA 0.973 5.542 4.570 -0.003 0.000 0.323 187 c C 0.648 174.987 174.090 0.414 0.000 1.262 187 c CA 0.075 56.660 56.329 0.427 0.000 1.581 187 c CB 0.454 43.185 42.510 0.370 0.000 2.221 187 c HN 1.195 nan 8.230 nan 0.000 0.497 188 G N 4.362 113.427 108.800 0.442 0.000 2.753 188 G HA2 0.538 4.497 3.960 -0.003 0.000 0.297 188 G HA3 0.538 4.497 3.960 -0.003 0.000 0.297 188 G C -0.680 174.275 174.900 0.091 0.000 1.430 188 G CA -0.512 44.829 45.100 0.402 0.000 1.040 188 G HN 0.634 nan 8.290 nan 0.000 0.530 189 I N 1.207 121.698 120.570 -0.132 0.000 2.857 189 I HA -0.199 3.970 4.170 -0.003 0.000 0.180 189 I C 0.576 176.208 176.117 -0.809 0.000 0.909 189 I CA 0.494 61.494 61.300 -0.499 0.000 2.666 189 I CB -0.281 37.518 38.000 -0.335 0.000 0.664 189 I HN 0.604 nan 8.210 nan 0.000 0.357 190 D N 7.378 127.573 120.400 -0.342 0.000 2.483 190 D HA -0.064 4.574 4.640 -0.003 0.000 0.261 190 D C 0.770 176.984 176.300 -0.143 0.000 1.318 190 D CA 0.240 54.194 54.000 -0.077 0.000 1.201 190 D CB -0.140 40.706 40.800 0.076 0.000 1.127 190 D HN 0.315 nan 8.370 nan 0.000 0.519 191 Y N 1.338 121.563 120.300 -0.125 0.000 2.529 191 Y HA 0.048 4.596 4.550 -0.003 0.000 0.290 191 Y C 0.817 176.638 175.900 -0.132 0.000 1.177 191 Y CA -0.004 57.982 58.100 -0.191 0.000 1.305 191 Y CB -0.710 37.526 38.460 -0.374 0.000 1.047 191 Y HN 0.395 nan 8.280 nan 0.000 0.522 192 Y N -0.436 120.001 120.300 0.229 0.000 2.217 192 Y HA 0.104 4.652 4.550 -0.003 0.000 0.286 192 Y C 1.420 177.302 175.900 -0.030 0.000 1.117 192 Y CA 0.091 58.240 58.100 0.082 0.000 1.113 192 Y CB -0.815 37.694 38.460 0.081 0.000 1.053 192 Y HN -0.278 nan 8.280 nan 0.000 0.501 193 T N 3.359 118.036 114.554 0.206 0.000 2.913 193 T HA 0.092 4.441 4.350 -0.003 0.000 0.297 193 T C -2.021 172.774 174.700 0.157 0.000 1.029 193 T CA -1.070 61.114 62.100 0.140 0.000 1.104 193 T CB 0.956 69.933 68.868 0.182 0.000 0.964 193 T HN 0.013 nan 8.240 nan 0.000 0.532 194 P HA 0.029 nan 4.420 nan 0.000 0.245 194 P C 0.149 177.529 177.300 0.134 0.000 1.212 194 P CA 0.130 63.290 63.100 0.100 0.000 0.774 194 P CB -0.345 31.379 31.700 0.039 0.000 0.999 195 H N 1.012 120.123 119.070 0.070 0.000 3.123 195 H HA -0.188 4.366 4.556 -0.003 0.000 0.275 195 H C 0.981 176.350 175.328 0.070 0.000 0.864 195 H CA 0.909 56.996 56.048 0.064 0.000 1.398 195 H CB 0.299 30.100 29.762 0.066 0.000 1.228 195 H HN 0.012 nan 8.280 nan 0.000 0.552 196 E N 3.569 123.544 120.200 -0.375 0.000 2.127 196 E HA -0.014 4.334 4.350 -0.003 0.000 0.191 196 E C 1.443 177.816 176.600 -0.379 0.000 0.964 196 E CA 1.078 57.318 56.400 -0.266 0.000 0.832 196 E CB 0.165 29.811 29.700 -0.090 0.000 0.790 196 E HN 0.783 nan 8.360 nan 0.000 0.465 197 E N -0.124 119.718 120.200 -0.597 0.000 2.533 197 E HA -0.071 4.278 4.350 -0.003 0.000 0.203 197 E C 0.582 177.085 176.600 -0.162 0.000 1.101 197 E CA 1.270 57.510 56.400 -0.266 0.000 0.894 197 E CB -0.173 29.511 29.700 -0.027 0.000 0.843 197 E HN 0.318 nan 8.360 nan 0.000 0.552 198 T N -4.304 110.120 114.554 -0.217 0.000 3.130 198 T HA 0.088 4.437 4.350 -0.003 0.000 0.288 198 T C 0.242 175.034 174.700 0.152 0.000 0.936 198 T CA -0.527 61.587 62.100 0.023 0.000 0.897 198 T CB 0.075 68.985 68.868 0.069 0.000 1.178 198 T HN -0.048 nan 8.240 nan 0.000 0.543 199 N N 2.398 121.143 118.700 0.075 0.000 2.678 199 N HA -0.217 4.521 4.740 -0.003 0.000 0.249 199 N C 0.724 176.371 175.510 0.227 0.000 1.119 199 N CA 0.916 54.069 53.050 0.171 0.000 0.718 199 N CB -1.808 36.837 38.487 0.263 0.000 1.060 199 N HN 0.441 nan 8.380 nan 0.000 0.552 200 N N 0.967 119.753 118.700 0.144 0.000 2.035 200 N HA -0.267 4.471 4.740 -0.003 0.000 0.161 200 N C 1.452 177.106 175.510 0.240 0.000 0.770 200 N CA 2.325 55.474 53.050 0.165 0.000 0.860 200 N CB -0.643 37.953 38.487 0.182 0.000 0.952 200 N HN 0.519 nan 8.380 nan 0.000 1.060 201 E N 0.333 120.723 120.200 0.317 0.000 2.187 201 E HA -0.167 4.182 4.350 -0.003 0.000 0.199 201 E C 2.097 178.918 176.600 0.367 0.000 1.004 201 E CA 1.506 58.197 56.400 0.486 0.000 0.813 201 E CB -0.301 29.604 29.700 0.341 0.000 0.736 201 E HN 0.591 nan 8.360 nan 0.000 0.468 202 S N 0.227 116.114 115.700 0.312 0.000 2.404 202 S HA -0.247 4.221 4.470 -0.003 0.000 0.216 202 S C 1.968 176.701 174.600 0.221 0.000 1.039 202 S CA 1.080 59.491 58.200 0.352 0.000 1.062 202 S CB -1.160 62.352 63.200 0.520 0.000 1.046 202 S HN 0.357 nan 8.310 nan 0.000 0.415 203 F N 2.877 122.696 119.950 -0.219 0.000 2.111 203 F HA -0.211 4.314 4.527 -0.002 0.000 0.300 203 F C 2.191 177.788 175.800 -0.339 0.000 1.088 203 F CA 1.949 59.370 58.000 -0.965 0.000 1.243 203 F CB -0.610 37.463 39.000 -1.545 0.000 0.996 203 F HN 0.091 nan 8.300 nan 0.000 0.483 204 V N 0.994 120.851 119.914 -0.095 0.000 2.295 204 V HA -0.310 3.808 4.120 -0.003 0.000 0.246 204 V C 2.263 178.308 176.094 -0.082 0.000 1.049 204 V CA 2.300 64.499 62.300 -0.167 0.000 1.024 204 V CB -0.691 30.869 31.823 -0.438 0.000 0.648 204 V HN 0.425 nan 8.190 nan 0.000 0.447 205 I N -1.100 119.490 120.570 0.032 0.000 2.761 205 I HA -0.155 4.013 4.170 -0.003 0.000 0.261 205 I C 2.342 178.525 176.117 0.111 0.000 1.198 205 I CA 1.165 62.553 61.300 0.147 0.000 1.482 205 I CB -0.549 37.583 38.000 0.221 0.000 1.100 205 I HN 0.375 nan 8.210 nan 0.000 0.445 206 Y N 2.192 122.438 120.300 -0.091 0.000 2.070 206 Y HA -0.324 4.225 4.550 -0.002 0.000 0.279 206 Y C 2.619 178.423 175.900 -0.160 0.000 1.134 206 Y CA 2.031 60.059 58.100 -0.120 0.000 1.113 206 Y CB -0.347 37.923 38.460 -0.317 0.000 0.981 206 Y HN 0.093 nan 8.280 nan 0.000 0.487 207 M N -0.970 118.220 119.600 -0.684 0.000 2.267 207 M HA -0.187 4.291 4.480 -0.003 0.000 0.263 207 M C 1.247 177.277 176.300 -0.449 0.000 1.063 207 M CA 1.729 56.571 55.300 -0.764 0.000 1.090 207 M CB -0.389 31.730 32.600 -0.802 0.000 1.392 207 M HN 0.381 nan 8.290 nan 0.000 0.422 208 F N -0.172 119.626 119.950 -0.254 0.000 2.059 208 F HA -0.110 4.416 4.527 -0.003 0.000 0.289 208 F C 2.364 178.140 175.800 -0.042 0.000 1.128 208 F CA 1.522 59.452 58.000 -0.116 0.000 1.181 208 F CB -1.014 37.910 39.000 -0.126 0.000 1.012 208 F HN -0.179 nan 8.300 nan 0.000 0.473 209 V N -0.223 119.771 119.914 0.133 0.000 2.277 209 V HA -0.326 3.792 4.120 -0.003 0.000 0.253 209 V C 1.924 178.001 176.094 -0.028 0.000 1.067 209 V CA 2.012 64.347 62.300 0.058 0.000 1.047 209 V CB -0.755 31.099 31.823 0.052 0.000 0.649 209 V HN 0.232 nan 8.190 nan 0.000 0.447 210 V N -1.641 118.179 119.914 -0.158 0.000 3.565 210 V HA 0.080 4.199 4.120 -0.003 0.000 0.260 210 V C 1.374 177.245 176.094 -0.371 0.000 1.231 210 V CA 0.659 62.813 62.300 -0.244 0.000 1.100 210 V CB -0.413 31.218 31.823 -0.321 0.000 0.807 210 V HN 0.643 nan 8.190 nan 0.000 0.454 211 H N -2.326 116.678 119.070 -0.111 0.000 2.512 211 H HA 0.334 4.888 4.556 -0.003 0.000 0.276 211 H C 0.712 175.978 175.328 -0.104 0.000 1.126 211 H CA 0.154 56.164 56.048 -0.062 0.000 1.060 211 H CB 1.077 30.778 29.762 -0.101 0.000 1.646 211 H HN 0.459 nan 8.280 nan 0.000 0.571 212 F N -0.258 119.560 119.950 -0.219 0.000 1.826 212 F HA 0.065 4.590 4.527 -0.002 0.000 0.231 212 F C 1.395 177.105 175.800 -0.149 0.000 1.252 212 F CA -0.210 57.685 58.000 -0.175 0.000 1.294 212 F CB -0.329 38.641 39.000 -0.051 0.000 1.951 212 F HN -0.201 nan 8.300 nan 0.000 0.188 213 I N 2.147 122.745 120.570 0.047 0.000 2.043 213 I HA -0.342 3.827 4.170 -0.003 0.000 0.231 213 I C 2.439 178.461 176.117 -0.158 0.000 1.024 213 I CA 2.177 63.435 61.300 -0.071 0.000 1.309 213 I CB -1.541 36.477 38.000 0.029 0.000 1.030 213 I HN 0.305 nan 8.210 nan 0.000 0.389 214 I N 0.867 121.376 120.570 -0.102 0.000 2.087 214 I HA -0.284 3.885 4.170 -0.003 0.000 0.240 214 I C -0.303 175.701 176.117 -0.188 0.000 1.054 214 I CA 2.162 63.410 61.300 -0.086 0.000 1.311 214 I CB -1.774 36.224 38.000 -0.002 0.000 1.024 214 I HN 0.190 nan 8.210 nan 0.000 0.402 215 P HA -0.223 nan 4.420 nan 0.000 0.218 215 P C 1.914 178.920 177.300 -0.489 0.000 1.154 215 P CA 1.708 64.349 63.100 -0.765 0.000 0.872 215 P CB -0.049 30.921 31.700 -1.217 0.000 0.790 216 L N -1.575 119.386 121.223 -0.438 0.000 2.044 216 L HA -0.129 4.209 4.340 -0.003 0.000 0.205 216 L C 2.513 179.307 176.870 -0.126 0.000 1.075 216 L CA 1.424 56.065 54.840 -0.331 0.000 0.747 216 L CB -0.869 40.929 42.059 -0.435 0.000 0.903 216 L HN -0.059 nan 8.230 nan 0.000 0.435 217 I N -0.466 120.047 120.570 -0.094 0.000 2.236 217 I HA -0.331 3.838 4.170 -0.003 0.000 0.249 217 I C 2.407 178.568 176.117 0.073 0.000 1.102 217 I CA 1.272 62.594 61.300 0.037 0.000 1.365 217 I CB -0.159 37.842 38.000 0.002 0.000 1.051 217 I HN 0.081 nan 8.210 nan 0.000 0.420 218 V N 0.788 120.699 119.914 -0.004 0.000 2.244 218 V HA -0.280 3.839 4.120 -0.003 0.000 0.244 218 V C 2.273 178.404 176.094 0.061 0.000 1.042 218 V CA 1.791 64.096 62.300 0.010 0.000 1.006 218 V CB -0.445 31.372 31.823 -0.009 0.000 0.641 218 V HN 0.295 nan 8.190 nan 0.000 0.446 219 I N -0.475 120.100 120.570 0.008 0.000 2.113 219 I HA -0.353 3.815 4.170 -0.003 0.000 0.242 219 I C 2.371 178.585 176.117 0.160 0.000 1.057 219 I CA 2.411 63.735 61.300 0.040 0.000 1.314 219 I CB -0.425 37.541 38.000 -0.056 0.000 1.022 219 I HN 0.369 nan 8.210 nan 0.000 0.408 220 F N 1.070 121.029 119.950 0.014 0.000 2.134 220 F HA -0.293 4.233 4.527 -0.002 0.000 0.299 220 F C 2.229 178.094 175.800 0.108 0.000 1.097 220 F CA 1.396 59.422 58.000 0.043 0.000 1.264 220 F CB -0.771 38.202 39.000 -0.046 0.000 1.001 220 F HN 0.063 nan 8.300 nan 0.000 0.479 221 F N 0.685 120.509 119.950 -0.211 0.000 2.120 221 F HA -0.296 4.229 4.527 -0.002 0.000 0.300 221 F C 2.259 177.918 175.800 -0.235 0.000 1.095 221 F CA 2.092 59.911 58.000 -0.302 0.000 1.249 221 F CB -0.973 37.907 39.000 -0.200 0.000 0.995 221 F HN 0.047 nan 8.300 nan 0.000 0.480 222 C N -0.614 118.640 119.300 -0.078 0.000 2.481 222 C HA -0.061 4.398 4.460 -0.003 0.000 0.275 222 C C 2.369 177.307 174.990 -0.087 0.000 1.419 222 C CA 0.347 59.311 59.018 -0.090 0.000 1.773 222 C CB -1.994 25.784 27.740 0.064 0.000 1.862 222 C HN 0.668 nan 8.230 nan 0.000 0.530 223 Y N 2.592 122.787 120.300 -0.176 0.000 2.070 223 Y HA -0.035 4.514 4.550 -0.002 0.000 0.279 223 Y C 2.495 178.319 175.900 -0.126 0.000 1.134 223 Y CA 2.056 60.098 58.100 -0.096 0.000 1.113 223 Y CB -0.862 37.605 38.460 0.011 0.000 0.981 223 Y HN 0.229 nan 8.280 nan 0.000 0.487 224 G N -0.315 108.501 108.800 0.027 0.000 2.480 224 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.216 224 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.216 224 G C 1.410 176.230 174.900 -0.135 0.000 1.200 224 G CA 0.974 46.050 45.100 -0.039 0.000 0.782 224 G HN 0.477 nan 8.290 nan 0.000 0.554 225 Q N -0.092 119.575 119.800 -0.221 0.000 2.366 225 Q HA -0.109 4.230 4.340 -0.003 0.000 0.214 225 Q C 1.664 177.635 176.000 -0.048 0.000 0.994 225 Q CA 0.662 56.372 55.803 -0.156 0.000 0.909 225 Q CB -0.331 28.293 28.738 -0.189 0.000 0.918 225 Q HN 0.482 nan 8.270 nan 0.000 0.436 226 L N 0.711 121.871 121.223 -0.105 0.000 2.919 226 L HA 0.017 4.356 4.340 -0.003 0.000 0.242 226 L C 0.466 177.281 176.870 -0.093 0.000 1.366 226 L CA -0.102 54.673 54.840 -0.108 0.000 1.212 226 L CB 0.235 42.178 42.059 -0.193 0.000 1.604 226 L HN -0.093 nan 8.230 nan 0.000 0.433 227 V N -2.715 117.186 119.914 -0.022 0.000 3.686 227 V HA -0.032 4.086 4.120 -0.003 0.000 0.299 227 V C 0.762 176.896 176.094 0.066 0.000 1.607 227 V CA -0.191 62.110 62.300 0.001 0.000 1.172 227 V CB -0.009 31.813 31.823 -0.001 0.000 0.972 227 V HN 0.329 nan 8.190 nan 0.000 0.442 228 F N 1.754 121.657 119.950 -0.077 0.000 2.262 228 F HA 0.097 4.624 4.527 -0.001 0.000 0.292 228 F C 1.886 177.649 175.800 -0.062 0.000 1.081 228 F CA 2.188 60.147 58.000 -0.068 0.000 1.355 228 F CB 0.250 39.204 39.000 -0.078 0.000 1.069 228 F HN 0.043 nan 8.300 nan 0.000 0.506 229 T N -0.122 114.315 114.554 -0.197 0.000 3.037 229 T HA 0.080 4.428 4.350 -0.003 0.000 0.251 229 T C 1.649 176.249 174.700 -0.167 0.000 1.079 229 T CA 0.661 62.590 62.100 -0.286 0.000 1.067 229 T CB -0.039 68.710 68.868 -0.198 0.000 0.948 229 T HN 0.016 nan 8.240 nan 0.000 0.496 230 V N 1.793 121.645 119.914 -0.103 0.000 3.504 230 V HA 0.009 4.127 4.120 -0.003 0.000 0.273 230 V C 1.274 177.320 176.094 -0.080 0.000 1.228 230 V CA 1.202 63.457 62.300 -0.075 0.000 1.189 230 V CB -1.084 30.708 31.823 -0.050 0.000 0.881 230 V HN 0.303 nan 8.190 nan 0.000 0.529 231 K N 0.012 120.339 120.400 -0.121 0.000 2.974 231 K HA 0.211 4.530 4.320 -0.003 0.000 0.295 231 K C 1.725 178.234 176.600 -0.152 0.000 1.620 231 K CA 0.178 56.397 56.287 -0.113 0.000 1.124 231 K CB -0.141 32.308 32.500 -0.085 0.000 3.020 231 K HN -0.089 nan 8.250 nan 0.000 0.895 232 E N 0.152 120.231 120.200 -0.202 0.000 2.075 232 E HA 0.095 4.444 4.350 -0.003 0.000 0.190 232 E C 0.712 177.151 176.600 -0.268 0.000 0.969 232 E CA 0.803 57.087 56.400 -0.194 0.000 0.815 232 E CB 0.051 29.663 29.700 -0.147 0.000 0.776 232 E HN 0.409 nan 8.360 nan 0.000 0.457 233 A N 0.169 122.690 122.820 -0.498 0.000 2.176 233 A HA 0.251 4.570 4.320 -0.003 0.000 0.214 233 A C 1.145 178.537 177.584 -0.320 0.000 1.327 233 A CA 1.005 52.747 52.037 -0.492 0.000 1.015 233 A CB -0.485 17.952 19.000 -0.938 0.000 0.818 233 A HN 0.353 nan 8.150 nan 0.000 0.500 234 A N -1.544 121.136 122.820 -0.232 0.000 1.780 234 A HA 0.559 4.877 4.320 -0.003 0.000 0.208 234 A C 2.075 179.594 177.584 -0.109 0.000 1.761 234 A CA 0.998 52.944 52.037 -0.151 0.000 1.183 234 A CB -0.879 18.039 19.000 -0.138 0.000 1.162 234 A HN 0.991 nan 8.150 nan 0.000 0.472 235 A N 0.037 122.793 122.820 -0.107 0.000 1.940 235 A HA -0.193 4.126 4.320 -0.003 0.000 0.219 235 A C 2.067 179.608 177.584 -0.071 0.000 1.176 235 A CA 1.955 53.946 52.037 -0.077 0.000 0.631 235 A CB -0.455 18.503 19.000 -0.070 0.000 0.814 235 A HN 0.621 nan 8.150 nan 0.000 0.446 236 Q N -0.806 118.941 119.800 -0.088 0.000 2.084 236 Q HA 0.019 4.357 4.340 -0.003 0.000 0.194 236 Q C 0.440 176.399 176.000 -0.068 0.000 0.969 236 Q CA 0.270 56.030 55.803 -0.072 0.000 0.829 236 Q CB 0.010 28.703 28.738 -0.074 0.000 0.904 236 Q HN 0.680 nan 8.270 nan 0.000 0.464 237 Q N 2.128 121.874 119.800 -0.090 0.000 2.337 237 Q HA 0.015 4.353 4.340 -0.003 0.000 0.255 237 Q C -0.881 175.081 176.000 -0.064 0.000 1.205 237 Q CA 0.044 55.803 55.803 -0.074 0.000 0.902 237 Q CB 0.310 28.994 28.738 -0.089 0.000 1.433 237 Q HN 0.167 nan 8.270 nan 0.000 0.471 238 Q N 2.674 122.446 119.800 -0.047 0.000 2.613 238 Q HA -0.006 4.332 4.340 -0.003 0.000 0.228 238 Q C -0.908 175.071 176.000 -0.035 0.000 1.318 238 Q CA 0.386 56.165 55.803 -0.039 0.000 0.907 238 Q CB 0.088 28.807 28.738 -0.031 0.000 1.593 238 Q HN 0.385 nan 8.270 nan 0.000 0.559 239 E N 0.687 120.863 120.200 -0.040 0.000 2.109 239 E HA 0.160 4.508 4.350 -0.003 0.000 0.278 239 E C -0.424 176.159 176.600 -0.029 0.000 0.954 239 E CA -0.559 55.821 56.400 -0.033 0.000 0.779 239 E CB 1.125 30.801 29.700 -0.040 0.000 1.093 239 E HN 0.415 nan 8.360 nan 0.000 0.401 240 S N 2.273 117.961 115.700 -0.022 0.000 2.673 240 S HA -0.038 4.430 4.470 -0.003 0.000 0.308 240 S C 1.061 175.650 174.600 -0.019 0.000 1.246 240 S CA -0.182 58.007 58.200 -0.018 0.000 1.077 240 S CB 0.816 64.008 63.200 -0.013 0.000 0.814 240 S HN 0.663 nan 8.310 nan 0.000 0.503 241 A N 3.875 126.683 122.820 -0.020 0.000 2.276 241 A HA 0.083 4.401 4.320 -0.003 0.000 0.205 241 A C 1.840 179.415 177.584 -0.015 0.000 1.234 241 A CA 1.027 53.052 52.037 -0.020 0.000 0.797 241 A CB -0.996 17.991 19.000 -0.021 0.000 0.769 241 A HN 0.910 nan 8.150 nan 0.000 0.491 242 T N -1.110 113.437 114.554 -0.013 0.000 3.043 242 T HA -0.025 4.324 4.350 -0.003 0.000 0.263 242 T C 1.835 176.530 174.700 -0.008 0.000 1.094 242 T CA 1.758 63.852 62.100 -0.009 0.000 1.127 242 T CB 0.035 68.899 68.868 -0.007 0.000 0.905 242 T HN 0.539 nan 8.240 nan 0.000 0.490 243 T N 1.121 115.668 114.554 -0.011 0.000 3.010 243 T HA 0.066 4.414 4.350 -0.003 0.000 0.252 243 T C 1.373 176.064 174.700 -0.016 0.000 1.047 243 T CA 0.350 62.444 62.100 -0.010 0.000 1.140 243 T CB 0.031 68.892 68.868 -0.010 0.000 0.885 243 T HN 0.060 nan 8.240 nan 0.000 0.464 244 Q N 1.327 121.115 119.800 -0.021 0.000 2.336 244 Q HA 0.134 4.473 4.340 -0.003 0.000 0.231 244 Q C 1.018 177.006 176.000 -0.019 0.000 0.900 244 Q CA 0.594 56.381 55.803 -0.026 0.000 0.966 244 Q CB 0.014 28.731 28.738 -0.034 0.000 1.219 244 Q HN 0.493 nan 8.270 nan 0.000 0.412 245 K N -1.949 118.443 120.400 -0.013 0.000 3.010 245 K HA 0.172 4.490 4.320 -0.003 0.000 0.205 245 K C 1.341 177.939 176.600 -0.003 0.000 1.704 245 K CA 0.714 56.996 56.287 -0.008 0.000 1.297 245 K CB -0.004 32.492 32.500 -0.007 0.000 2.032 245 K HN 0.037 nan 8.250 nan 0.000 0.573 246 A N 1.467 124.287 122.820 -0.001 0.000 1.970 246 A HA -0.015 4.303 4.320 -0.003 0.000 0.216 246 A C 1.659 179.245 177.584 0.004 0.000 1.170 246 A CA 1.104 53.145 52.037 0.005 0.000 0.645 246 A CB -0.167 18.838 19.000 0.007 0.000 0.816 246 A HN 0.320 nan 8.150 nan 0.000 0.447 247 E N -0.202 119.996 120.200 -0.004 0.000 2.170 247 E HA -0.067 4.281 4.350 -0.003 0.000 0.191 247 E C 1.532 178.123 176.600 -0.015 0.000 0.981 247 E CA 0.518 56.912 56.400 -0.010 0.000 0.830 247 E CB -0.116 29.576 29.700 -0.014 0.000 0.775 247 E HN 0.505 nan 8.360 nan 0.000 0.470 248 K N 1.151 121.542 120.400 -0.016 0.000 2.525 248 K HA -0.082 4.236 4.320 -0.003 0.000 0.192 248 K C 1.760 178.355 176.600 -0.009 0.000 1.029 248 K CA 0.317 56.593 56.287 -0.019 0.000 1.029 248 K CB 0.264 32.751 32.500 -0.022 0.000 0.814 248 K HN 0.102 nan 8.250 nan 0.000 0.503 249 E N 0.003 120.203 120.200 0.000 0.000 2.127 249 E HA -0.071 4.277 4.350 -0.003 0.000 0.191 249 E C 1.683 178.295 176.600 0.019 0.000 0.964 249 E CA 0.353 56.761 56.400 0.013 0.000 0.832 249 E CB 0.340 30.052 29.700 0.021 0.000 0.790 249 E HN -0.007 nan 8.360 nan 0.000 0.465 250 V N 1.722 121.644 119.914 0.013 0.000 2.332 250 V HA -0.256 3.863 4.120 -0.003 0.000 0.248 250 V C 2.416 178.508 176.094 -0.003 0.000 1.055 250 V CA 2.268 64.574 62.300 0.010 0.000 1.038 250 V CB -0.949 30.872 31.823 -0.004 0.000 0.651 250 V HN 0.392 nan 8.190 nan 0.000 0.450 251 T N -0.682 113.863 114.554 -0.015 0.000 2.833 251 T HA -0.209 4.140 4.350 -0.003 0.000 0.269 251 T C 2.008 176.690 174.700 -0.029 0.000 1.054 251 T CA 1.363 63.443 62.100 -0.033 0.000 1.135 251 T CB -0.220 68.620 68.868 -0.047 0.000 0.869 251 T HN 0.397 nan 8.240 nan 0.000 0.466 252 R N 0.360 120.855 120.500 -0.008 0.000 2.062 252 R HA 0.145 4.484 4.340 -0.003 0.000 0.231 252 R C 2.594 178.911 176.300 0.029 0.000 1.136 252 R CA 1.392 57.496 56.100 0.007 0.000 0.948 252 R CB -0.437 29.873 30.300 0.018 0.000 0.845 252 R HN 0.336 nan 8.270 nan 0.000 0.430 253 M N 0.378 120.003 119.600 0.043 0.000 2.110 253 M HA -0.254 4.225 4.480 -0.003 0.000 0.257 253 M C 1.977 178.311 176.300 0.058 0.000 1.071 253 M CA 1.880 57.219 55.300 0.065 0.000 1.096 253 M CB -0.192 32.453 32.600 0.074 0.000 1.300 253 M HN 0.045 nan 8.290 nan 0.000 0.411 254 V N 0.692 120.623 119.914 0.029 0.000 2.252 254 V HA -0.351 3.767 4.120 -0.003 0.000 0.249 254 V C 2.327 178.450 176.094 0.048 0.000 1.056 254 V CA 2.471 64.785 62.300 0.024 0.000 1.022 254 V CB -0.689 31.130 31.823 -0.006 0.000 0.641 254 V HN 0.591 nan 8.190 nan 0.000 0.445 255 I N -0.651 119.930 120.570 0.019 0.000 2.236 255 I HA -0.296 3.873 4.170 -0.003 0.000 0.249 255 I C 2.128 178.323 176.117 0.130 0.000 1.102 255 I CA 1.495 62.816 61.300 0.036 0.000 1.365 255 I CB -0.118 37.851 38.000 -0.051 0.000 1.051 255 I HN 0.277 nan 8.210 nan 0.000 0.420 256 I N -0.308 120.326 120.570 0.107 0.000 2.584 256 I HA -0.182 3.987 4.170 -0.003 0.000 0.255 256 I C 2.353 178.561 176.117 0.151 0.000 1.145 256 I CA 1.336 62.709 61.300 0.122 0.000 1.462 256 I CB -0.706 37.355 38.000 0.101 0.000 1.102 256 I HN 0.271 nan 8.210 nan 0.000 0.433 257 M N -0.319 119.376 119.600 0.159 0.000 2.319 257 M HA -0.107 4.371 4.480 -0.003 0.000 0.265 257 M C 2.227 178.675 176.300 0.246 0.000 1.068 257 M CA 1.017 56.446 55.300 0.214 0.000 1.118 257 M CB -0.250 32.444 32.600 0.157 0.000 1.395 257 M HN -0.009 nan 8.290 nan 0.000 0.435 258 V N 0.943 120.976 119.914 0.199 0.000 2.221 258 V HA -0.260 3.858 4.120 -0.003 0.000 0.240 258 V C 2.196 178.442 176.094 0.253 0.000 1.041 258 V CA 1.885 64.313 62.300 0.214 0.000 0.991 258 V CB -0.607 31.355 31.823 0.233 0.000 0.634 258 V HN 0.323 nan 8.190 nan 0.000 0.450 259 I N 0.775 121.472 120.570 0.212 0.000 2.121 259 I HA -0.393 3.776 4.170 -0.003 0.000 0.243 259 I C 2.677 178.882 176.117 0.148 0.000 1.047 259 I CA 2.184 63.581 61.300 0.162 0.000 1.308 259 I CB -0.768 37.313 38.000 0.134 0.000 1.015 259 I HN 0.334 nan 8.210 nan 0.000 0.410 260 A N 0.081 122.980 122.820 0.132 0.000 1.915 260 A HA -0.328 3.991 4.320 -0.003 0.000 0.220 260 A C 2.289 179.941 177.584 0.112 0.000 1.198 260 A CA 2.329 54.379 52.037 0.022 0.000 0.647 260 A CB -1.281 17.757 19.000 0.062 0.000 0.825 260 A HN 0.508 nan 8.150 nan 0.000 0.456 261 F N 0.277 120.347 119.950 0.200 0.000 2.075 261 F HA -0.146 4.379 4.527 -0.003 0.000 0.297 261 F C 1.910 177.883 175.800 0.288 0.000 1.113 261 F CA 2.087 60.284 58.000 0.327 0.000 1.218 261 F CB -0.256 38.897 39.000 0.254 0.000 0.984 261 F HN 0.146 nan 8.300 nan 0.000 0.472 262 L N -0.216 121.223 121.223 0.360 0.000 2.217 262 L HA -0.174 4.164 4.340 -0.003 0.000 0.211 262 L C 2.430 179.388 176.870 0.148 0.000 1.107 262 L CA 0.675 55.666 54.840 0.251 0.000 0.783 262 L CB -0.589 41.593 42.059 0.206 0.000 0.919 262 L HN 0.205 nan 8.230 nan 0.000 0.442 263 I N -0.661 119.976 120.570 0.112 0.000 2.226 263 I HA -0.356 3.812 4.170 -0.003 0.000 0.245 263 I C 2.720 178.937 176.117 0.166 0.000 1.100 263 I CA 1.497 62.861 61.300 0.107 0.000 1.374 263 I CB -0.268 37.769 38.000 0.062 0.000 1.057 263 I HN 0.510 nan 8.210 nan 0.000 0.413 264 C N -0.345 118.946 119.300 -0.015 0.000 2.505 264 C HA -0.105 4.353 4.460 -0.003 0.000 0.279 264 C C 2.523 177.348 174.990 -0.276 0.000 1.316 264 C CA 0.035 58.876 59.018 -0.294 0.000 1.720 264 C CB -1.156 26.296 27.740 -0.480 0.000 2.050 264 C HN 0.622 nan 8.230 nan 0.000 0.493 265 W N -0.364 120.795 121.300 -0.235 0.000 2.704 265 W HA 0.246 4.904 4.660 -0.003 0.000 0.266 265 W C 2.147 178.670 176.519 0.007 0.000 1.266 265 W CA -0.302 56.881 57.345 -0.270 0.000 1.377 265 W CB -0.109 28.801 29.460 -0.917 0.000 1.082 265 W HN 0.123 nan 8.180 nan 0.000 0.608 266 L N 1.064 122.456 121.223 0.282 0.000 2.046 266 L HA -0.089 4.249 4.340 -0.003 0.000 0.208 266 L C -0.634 176.363 176.870 0.212 0.000 1.077 266 L CA 1.963 56.973 54.840 0.283 0.000 0.747 266 L CB -2.011 40.177 42.059 0.215 0.000 0.896 266 L HN -0.204 nan 8.230 nan 0.000 0.432 267 P HA -0.217 nan 4.420 nan 0.000 0.219 267 P C 1.373 178.747 177.300 0.124 0.000 1.146 267 P CA 1.128 64.293 63.100 0.107 0.000 0.808 267 P CB -0.111 31.637 31.700 0.080 0.000 0.779 268 Y N 0.857 121.222 120.300 0.108 0.000 2.163 268 Y HA -0.117 4.431 4.550 -0.003 0.000 0.288 268 Y C 2.298 178.233 175.900 0.057 0.000 1.136 268 Y CA 1.663 59.824 58.100 0.102 0.000 1.147 268 Y CB -0.979 37.600 38.460 0.199 0.000 0.987 268 Y HN -0.114 nan 8.280 nan 0.000 0.509 269 A N 0.006 122.829 122.820 0.005 0.000 2.066 269 A HA 0.050 4.369 4.320 -0.003 0.000 0.218 269 A C 2.433 179.955 177.584 -0.102 0.000 1.157 269 A CA 1.085 53.031 52.037 -0.152 0.000 0.670 269 A CB -1.586 17.342 19.000 -0.120 0.000 0.804 269 A HN 0.601 nan 8.150 nan 0.000 0.453 270 G N -0.175 108.595 108.800 -0.050 0.000 2.469 270 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.219 270 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.219 270 G C 1.461 176.325 174.900 -0.060 0.000 1.150 270 G CA 1.618 46.698 45.100 -0.034 0.000 0.763 270 G HN 0.335 nan 8.290 nan 0.000 0.561 271 V N 1.084 120.875 119.914 -0.206 0.000 2.341 271 V HA 0.108 4.226 4.120 -0.003 0.000 0.240 271 V C 3.248 179.210 176.094 -0.220 0.000 1.035 271 V CA 1.508 63.651 62.300 -0.261 0.000 1.033 271 V CB -0.964 30.590 31.823 -0.448 0.000 0.678 271 V HN 0.473 nan 8.190 nan 0.000 0.464 272 A N 0.252 122.774 122.820 -0.496 0.000 1.909 272 A HA -0.365 3.953 4.320 -0.003 0.000 0.221 272 A C 2.132 179.414 177.584 -0.503 0.000 1.223 272 A CA 2.819 54.362 52.037 -0.823 0.000 0.658 272 A CB -0.964 17.245 19.000 -1.319 0.000 0.831 272 A HN 0.561 nan 8.150 nan 0.000 0.462 273 F N -1.235 118.480 119.950 -0.392 0.000 2.084 273 F HA -0.137 4.388 4.527 -0.002 0.000 0.296 273 F C 2.189 177.935 175.800 -0.089 0.000 1.111 273 F CA 1.858 59.682 58.000 -0.294 0.000 1.224 273 F CB -0.859 37.923 39.000 -0.362 0.000 0.991 273 F HN 0.382 nan 8.300 nan 0.000 0.471 274 Y N 1.009 121.209 120.300 -0.166 0.000 2.069 274 Y HA -0.320 4.229 4.550 -0.003 0.000 0.278 274 Y C 2.283 178.065 175.900 -0.195 0.000 1.175 274 Y CA 2.318 60.311 58.100 -0.177 0.000 1.134 274 Y CB -0.702 37.724 38.460 -0.056 0.000 0.965 274 Y HN 0.183 nan 8.280 nan 0.000 0.498 275 I N -0.759 119.799 120.570 -0.019 0.000 2.091 275 I HA -0.408 3.760 4.170 -0.003 0.000 0.240 275 I C 2.302 178.316 176.117 -0.173 0.000 1.046 275 I CA 2.060 63.278 61.300 -0.136 0.000 1.306 275 I CB -0.755 37.184 38.000 -0.102 0.000 1.018 275 I HN 0.300 nan 8.210 nan 0.000 0.404 276 F N 1.824 121.565 119.950 -0.349 0.000 2.154 276 F HA -0.297 4.228 4.527 -0.002 0.000 0.301 276 F C 2.710 178.292 175.800 -0.364 0.000 1.087 276 F CA 2.256 60.073 58.000 -0.305 0.000 1.274 276 F CB -0.621 38.193 39.000 -0.311 0.000 1.009 276 F HN 0.224 nan 8.300 nan 0.000 0.485 277 T N -3.712 110.516 114.554 -0.544 0.000 2.953 277 T HA -0.029 4.319 4.350 -0.003 0.000 0.247 277 T C 1.102 175.455 174.700 -0.578 0.000 1.029 277 T CA 0.812 62.538 62.100 -0.623 0.000 1.144 277 T CB -0.746 67.705 68.868 -0.695 0.000 0.870 277 T HN 0.272 nan 8.240 nan 0.000 0.446 278 H N 2.074 120.743 119.070 -0.668 0.000 2.813 278 H HA 0.395 4.950 4.556 -0.003 0.000 0.312 278 H C 0.142 175.257 175.328 -0.354 0.000 1.228 278 H CA -0.317 55.382 56.048 -0.582 0.000 1.154 278 H CB -0.762 28.382 29.762 -1.029 0.000 1.418 278 H HN 0.476 nan 8.280 nan 0.000 0.525 279 Q N 0.579 120.258 119.800 -0.201 0.000 2.239 279 Q HA 0.120 4.458 4.340 -0.003 0.000 0.286 279 Q C 0.830 176.849 176.000 0.032 0.000 1.102 279 Q CA 0.761 56.518 55.803 -0.076 0.000 0.936 279 Q CB 0.452 29.110 28.738 -0.133 0.000 1.127 279 Q HN 0.893 nan 8.270 nan 0.000 0.380 280 G N 2.249 111.169 108.800 0.200 0.000 2.132 280 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.234 280 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.234 280 G C -0.035 175.006 174.900 0.235 0.000 0.989 280 G CA 0.209 45.450 45.100 0.236 0.000 0.676 280 G HN 0.665 nan 8.290 nan 0.000 0.522 281 S N -0.559 115.311 115.700 0.283 0.000 2.452 281 S HA 0.575 5.044 4.470 -0.003 0.000 0.284 281 S C 0.719 175.568 174.600 0.416 0.000 1.171 281 S CA -0.381 57.974 58.200 0.258 0.000 1.064 281 S CB 1.534 64.863 63.200 0.215 0.000 0.967 281 S HN 0.752 nan 8.310 nan 0.000 0.484 282 c N 4.547 123.298 118.600 0.251 0.000 2.597 282 c HA 0.428 4.996 4.570 -0.003 0.000 0.412 282 c C 0.195 174.427 174.090 0.237 0.000 1.348 282 c CA 0.028 56.459 56.329 0.169 0.000 1.769 282 c CB -2.087 40.454 42.510 0.052 0.000 2.641 282 c HN 0.892 nan 8.230 nan 0.000 0.612 283 F N 0.854 120.788 119.950 -0.027 0.000 2.719 283 F HA 0.657 5.183 4.527 -0.002 0.000 0.309 283 F C -0.024 175.796 175.800 0.033 0.000 1.138 283 F CA -0.725 57.185 58.000 -0.150 0.000 0.943 283 F CB 0.496 39.212 39.000 -0.473 0.000 1.304 283 F HN 0.677 nan 8.300 nan 0.000 0.445 284 G N -0.160 108.754 108.800 0.190 0.000 2.488 284 G HA2 0.623 4.582 3.960 -0.003 0.000 0.318 284 G HA3 0.623 4.582 3.960 -0.003 0.000 0.318 284 G C -2.551 172.506 174.900 0.261 0.000 1.188 284 G CA -1.982 43.232 45.100 0.190 0.000 0.944 284 G HN 0.516 nan 8.290 nan 0.000 0.495 285 P HA 0.168 nan 4.420 nan 0.000 0.255 285 P C 0.819 178.167 177.300 0.081 0.000 1.357 285 P CA 0.264 63.432 63.100 0.113 0.000 0.839 285 P CB 0.120 31.797 31.700 -0.039 0.000 1.356 286 I N -3.283 117.365 120.570 0.130 0.000 4.139 286 I HA 0.073 4.242 4.170 -0.003 0.000 0.335 286 I C 1.665 177.890 176.117 0.180 0.000 1.327 286 I CA -0.102 61.245 61.300 0.078 0.000 1.112 286 I CB -0.201 37.803 38.000 0.007 0.000 1.058 286 I HN -0.179 nan 8.210 nan 0.000 0.396 287 F N 2.213 122.244 119.950 0.135 0.000 2.069 287 F HA -0.226 4.299 4.527 -0.002 0.000 0.298 287 F C 2.190 178.079 175.800 0.147 0.000 1.113 287 F CA 1.936 60.024 58.000 0.147 0.000 1.214 287 F CB 0.083 39.242 39.000 0.265 0.000 0.978 287 F HN 0.057 nan 8.300 nan 0.000 0.474 288 M N -0.908 118.863 119.600 0.285 0.000 2.333 288 M HA 0.138 4.616 4.480 -0.003 0.000 0.257 288 M C 1.264 177.728 176.300 0.273 0.000 1.078 288 M CA 0.669 56.103 55.300 0.224 0.000 1.005 288 M CB -0.416 32.432 32.600 0.414 0.000 1.444 288 M HN -0.039 nan 8.290 nan 0.000 0.496 289 T N 0.148 114.831 114.554 0.216 0.000 2.894 289 T HA 0.039 4.387 4.350 -0.003 0.000 0.258 289 T C 1.667 176.496 174.700 0.216 0.000 1.043 289 T CA 0.986 63.222 62.100 0.226 0.000 1.141 289 T CB 0.006 68.898 68.868 0.040 0.000 0.873 289 T HN 0.214 nan 8.240 nan 0.000 0.449 290 I N 1.925 122.541 120.570 0.076 0.000 2.076 290 I HA -0.065 4.104 4.170 -0.003 0.000 0.237 290 I C -0.621 175.571 176.117 0.125 0.000 1.059 290 I CA 1.121 62.441 61.300 0.032 0.000 1.317 290 I CB -2.625 35.341 38.000 -0.057 0.000 1.037 290 I HN 0.123 nan 8.210 nan 0.000 0.398 291 P HA -0.179 nan 4.420 nan 0.000 0.216 291 P C 1.678 179.148 177.300 0.284 0.000 1.154 291 P CA 2.383 65.611 63.100 0.214 0.000 0.865 291 P CB -0.056 31.740 31.700 0.160 0.000 0.789 292 A N -1.168 121.825 122.820 0.288 0.000 1.835 292 A HA -0.187 4.132 4.320 -0.003 0.000 0.215 292 A C 2.010 179.561 177.584 -0.054 0.000 1.199 292 A CA 1.623 53.726 52.037 0.111 0.000 0.615 292 A CB -1.805 17.295 19.000 0.167 0.000 0.838 292 A HN 0.083 nan 8.150 nan 0.000 0.444 293 F N -1.180 118.753 119.950 -0.028 0.000 2.269 293 F HA -0.073 4.453 4.527 -0.003 0.000 0.301 293 F C 1.952 177.670 175.800 -0.137 0.000 1.082 293 F CA 1.319 59.238 58.000 -0.135 0.000 1.360 293 F CB -0.541 38.269 39.000 -0.317 0.000 1.041 293 F HN 0.400 nan 8.300 nan 0.000 0.512 294 F N 1.082 120.995 119.950 -0.061 0.000 2.060 294 F HA -0.050 4.475 4.527 -0.003 0.000 0.295 294 F C 2.314 178.057 175.800 -0.096 0.000 1.120 294 F CA 1.352 59.319 58.000 -0.055 0.000 1.205 294 F CB -0.942 38.016 39.000 -0.070 0.000 0.986 294 F HN -0.141 nan 8.300 nan 0.000 0.470 295 A N 0.097 122.641 122.820 -0.460 0.000 2.186 295 A HA -0.201 4.118 4.320 -0.003 0.000 0.219 295 A C 2.144 179.229 177.584 -0.833 0.000 1.159 295 A CA 1.400 52.896 52.037 -0.902 0.000 0.680 295 A CB -1.014 17.503 19.000 -0.806 0.000 0.787 295 A HN 0.534 nan 8.150 nan 0.000 0.467 296 K N -0.210 119.941 120.400 -0.415 0.000 2.504 296 K HA -0.062 4.256 4.320 -0.003 0.000 0.195 296 K C 1.279 177.863 176.600 -0.026 0.000 1.036 296 K CA 1.213 57.411 56.287 -0.149 0.000 0.984 296 K CB -0.155 32.321 32.500 -0.040 0.000 0.788 296 K HN 0.685 nan 8.250 nan 0.000 0.488 297 T N -1.206 113.262 114.554 -0.144 0.000 3.113 297 T HA -0.088 4.260 4.350 -0.003 0.000 0.263 297 T C 1.667 176.420 174.700 0.089 0.000 1.143 297 T CA 0.904 62.992 62.100 -0.020 0.000 1.090 297 T CB -0.183 68.656 68.868 -0.048 0.000 0.922 297 T HN 0.166 nan 8.240 nan 0.000 0.521 298 S N 1.576 117.269 115.700 -0.011 0.000 2.488 298 S HA 0.063 4.531 4.470 -0.003 0.000 0.246 298 S C 1.629 176.182 174.600 -0.079 0.000 0.992 298 S CA 0.459 58.660 58.200 0.002 0.000 0.963 298 S CB -0.520 62.753 63.200 0.122 0.000 0.754 298 S HN 0.683 nan 8.310 nan 0.000 0.519 299 A N -0.107 122.750 122.820 0.061 0.000 2.842 299 A HA 0.736 5.054 4.320 -0.003 0.000 0.298 299 A C 0.912 178.552 177.584 0.094 0.000 1.293 299 A CA -0.295 51.802 52.037 0.100 0.000 0.959 299 A CB 0.178 19.319 19.000 0.236 0.000 1.119 299 A HN 0.381 nan 8.150 nan 0.000 0.564 300 V N -1.912 118.004 119.914 0.004 0.000 3.339 300 V HA -0.024 4.095 4.120 -0.003 0.000 0.201 300 V C 1.613 177.744 176.094 0.061 0.000 1.489 300 V CA 1.041 63.376 62.300 0.059 0.000 1.228 300 V CB -0.653 31.222 31.823 0.087 0.000 1.152 300 V HN 0.713 nan 8.190 nan 0.000 0.519 301 Y N 0.069 120.408 120.300 0.065 0.000 2.448 301 Y HA 0.254 4.802 4.550 -0.003 0.000 0.289 301 Y C 1.919 177.878 175.900 0.098 0.000 1.114 301 Y CA 1.152 59.293 58.100 0.068 0.000 1.235 301 Y CB -0.851 37.633 38.460 0.039 0.000 1.045 301 Y HN 0.153 nan 8.280 nan 0.000 0.554 302 N N 1.745 120.260 118.700 -0.309 0.000 2.120 302 N HA -0.089 4.649 4.740 -0.003 0.000 0.188 302 N C -0.920 174.644 175.510 0.090 0.000 1.024 302 N CA 1.718 54.730 53.050 -0.064 0.000 0.852 302 N CB -1.428 36.936 38.487 -0.205 0.000 1.003 302 N HN 0.354 nan 8.380 nan 0.000 0.424 303 P HA -0.018 nan 4.420 nan 0.000 0.222 303 P C 1.581 179.069 177.300 0.313 0.000 1.147 303 P CA 0.567 63.812 63.100 0.242 0.000 0.790 303 P CB 0.202 32.011 31.700 0.181 0.000 0.780 304 V N -0.466 119.591 119.914 0.238 0.000 2.379 304 V HA -0.133 3.986 4.120 -0.003 0.000 0.243 304 V C 2.345 178.577 176.094 0.231 0.000 1.035 304 V CA 1.110 63.539 62.300 0.215 0.000 1.035 304 V CB -0.961 30.969 31.823 0.179 0.000 0.673 304 V HN 0.021 nan 8.190 nan 0.000 0.457 305 I N -0.346 120.377 120.570 0.254 0.000 2.236 305 I HA -0.339 3.829 4.170 -0.003 0.000 0.249 305 I C 2.480 178.761 176.117 0.273 0.000 1.102 305 I CA 2.160 63.602 61.300 0.236 0.000 1.365 305 I CB -0.489 37.662 38.000 0.252 0.000 1.051 305 I HN 0.396 nan 8.210 nan 0.000 0.420 306 Y N 1.697 122.077 120.300 0.133 0.000 2.200 306 Y HA -0.146 4.402 4.550 -0.003 0.000 0.290 306 Y C 2.301 178.383 175.900 0.304 0.000 1.137 306 Y CA 1.272 59.452 58.100 0.132 0.000 1.163 306 Y CB -0.400 38.073 38.460 0.022 0.000 0.988 306 Y HN 0.071 nan 8.280 nan 0.000 0.518 307 I N -0.833 119.912 120.570 0.291 0.000 2.546 307 I HA -0.247 3.922 4.170 -0.003 0.000 0.255 307 I C 1.910 178.067 176.117 0.067 0.000 1.163 307 I CA 0.748 62.117 61.300 0.114 0.000 1.457 307 I CB -0.327 37.700 38.000 0.046 0.000 1.092 307 I HN 0.155 nan 8.210 nan 0.000 0.434 308 M N -0.298 119.373 119.600 0.119 0.000 2.514 308 M HA 0.132 4.610 4.480 -0.003 0.000 0.258 308 M C 1.362 177.717 176.300 0.090 0.000 1.119 308 M CA 1.236 56.587 55.300 0.086 0.000 1.111 308 M CB -0.041 32.613 32.600 0.091 0.000 1.390 308 M HN 0.248 nan 8.290 nan 0.000 0.475 309 M N -1.297 118.381 119.600 0.130 0.000 2.625 309 M HA 0.223 4.702 4.480 -0.003 0.000 0.396 309 M C -0.017 176.361 176.300 0.131 0.000 1.174 309 M CA -0.005 55.364 55.300 0.114 0.000 0.898 309 M CB 0.777 33.445 32.600 0.115 0.000 1.450 309 M HN -0.043 nan 8.290 nan 0.000 0.522 310 N N 1.658 120.446 118.700 0.147 0.000 2.609 310 N HA 0.183 4.921 4.740 -0.003 0.000 0.268 310 N C -0.002 175.563 175.510 0.092 0.000 1.106 310 N CA 0.100 53.246 53.050 0.160 0.000 0.823 310 N CB 1.423 40.085 38.487 0.292 0.000 1.263 310 N HN 0.208 nan 8.380 nan 0.000 0.533 311 K N 2.040 122.467 120.400 0.045 0.000 2.001 311 K HA -0.165 4.153 4.320 -0.003 0.000 0.208 311 K C 1.653 178.234 176.600 -0.031 0.000 1.048 311 K CA 1.273 57.555 56.287 -0.009 0.000 0.932 311 K CB 0.148 32.644 32.500 -0.007 0.000 0.715 311 K HN 0.575 nan 8.250 nan 0.000 0.437 312 Q N 0.049 119.853 119.800 0.006 0.000 2.062 312 Q HA -0.263 4.075 4.340 -0.003 0.000 0.209 312 Q C 2.007 177.987 176.000 -0.034 0.000 0.996 312 Q CA 2.408 58.207 55.803 -0.007 0.000 0.859 312 Q CB -0.461 28.293 28.738 0.027 0.000 0.920 312 Q HN 0.368 nan 8.270 nan 0.000 0.415 313 F N 1.303 121.162 119.950 -0.152 0.000 2.043 313 F HA -0.229 4.296 4.527 -0.003 0.000 0.297 313 F C 2.444 178.071 175.800 -0.289 0.000 1.121 313 F CA 2.304 60.148 58.000 -0.260 0.000 1.199 313 F CB -0.759 37.984 39.000 -0.429 0.000 0.968 313 F HN 0.110 nan 8.300 nan 0.000 0.478 314 R N 0.395 120.515 120.500 -0.633 0.000 2.154 314 R HA -0.246 4.093 4.340 -0.003 0.000 0.248 314 R C 1.802 177.819 176.300 -0.472 0.000 1.155 314 R CA 2.257 57.959 56.100 -0.663 0.000 0.979 314 R CB -0.658 29.455 30.300 -0.312 0.000 0.869 314 R HN 0.535 nan 8.270 nan 0.000 0.452 315 N N -1.155 117.348 118.700 -0.329 0.000 2.376 315 N HA -0.063 4.675 4.740 -0.003 0.000 0.177 315 N C 1.423 176.771 175.510 -0.270 0.000 1.024 315 N CA 0.903 53.813 53.050 -0.234 0.000 0.893 315 N CB 0.067 38.467 38.487 -0.144 0.000 0.980 315 N HN 0.180 nan 8.380 nan 0.000 0.439 316 C N 0.367 119.434 119.300 -0.387 0.000 2.467 316 C HA 0.112 4.571 4.460 -0.003 0.000 0.279 316 C C 2.588 177.279 174.990 -0.499 0.000 1.347 316 C CA 0.215 58.894 59.018 -0.565 0.000 1.748 316 C CB -0.710 26.511 27.740 -0.865 0.000 1.977 316 C HN 0.529 nan 8.230 nan 0.000 0.501 317 M N 0.246 119.503 119.600 -0.571 0.000 2.159 317 M HA -0.112 4.366 4.480 -0.003 0.000 0.263 317 M C 1.908 178.048 176.300 -0.267 0.000 1.063 317 M CA 1.821 56.822 55.300 -0.497 0.000 1.110 317 M CB -0.188 31.921 32.600 -0.818 0.000 1.374 317 M HN 0.248 nan 8.290 nan 0.000 0.411 318 V N -0.311 119.459 119.914 -0.240 0.000 2.788 318 V HA -0.146 3.973 4.120 -0.003 0.000 0.251 318 V C 2.152 178.199 176.094 -0.080 0.000 1.068 318 V CA 1.599 63.818 62.300 -0.136 0.000 1.090 318 V CB -0.467 31.281 31.823 -0.125 0.000 0.710 318 V HN 0.499 nan 8.190 nan 0.000 0.467 319 T N -0.221 114.284 114.554 -0.082 0.000 2.674 319 T HA -0.196 4.152 4.350 -0.003 0.000 0.265 319 T C 1.987 176.710 174.700 0.038 0.000 1.039 319 T CA 2.174 64.270 62.100 -0.007 0.000 1.150 319 T CB -0.348 68.541 68.868 0.036 0.000 0.864 319 T HN 0.492 nan 8.240 nan 0.000 0.427 320 T N 2.421 117.018 114.554 0.071 0.000 2.536 320 T HA -0.116 4.233 4.350 -0.003 0.000 0.263 320 T C 1.937 176.664 174.700 0.045 0.000 1.115 320 T CA 1.371 63.517 62.100 0.077 0.000 1.180 320 T CB -0.687 68.216 68.868 0.059 0.000 0.864 320 T HN 0.194 nan 8.240 nan 0.000 0.419 321 L N -0.221 121.015 121.223 0.021 0.000 2.201 321 L HA -0.035 4.304 4.340 -0.003 0.000 0.212 321 L C 2.374 179.253 176.870 0.015 0.000 1.105 321 L CA 0.711 55.565 54.840 0.024 0.000 0.775 321 L CB -0.198 41.863 42.059 0.004 0.000 0.913 321 L HN 0.403 nan 8.230 nan 0.000 0.440 322 C N -1.295 118.007 119.300 0.003 0.000 2.791 322 C HA 0.235 4.693 4.460 -0.003 0.000 0.270 322 C C 0.758 175.752 174.990 0.007 0.000 1.257 322 C CA -1.091 57.928 59.018 0.001 0.000 1.699 322 C CB -1.367 26.366 27.740 -0.012 0.000 1.904 322 C HN 0.726 nan 8.230 nan 0.000 0.603 323 C N 0.490 119.799 119.300 0.014 0.000 0.497 323 C HA 0.236 4.695 4.460 -0.003 0.000 0.080 323 C C 1.511 176.505 174.990 0.007 0.000 0.258 323 C CA 0.961 59.987 59.018 0.014 0.000 1.344 323 C CB -1.763 25.985 27.740 0.014 0.000 3.070 323 C HN 1.268 nan 8.230 nan 0.000 1.043 324 G N 3.668 112.471 108.800 0.005 0.000 2.846 324 G HA2 -0.265 3.694 3.960 -0.003 0.000 0.317 324 G HA3 -0.265 3.694 3.960 -0.003 0.000 0.317 324 G C -0.152 174.753 174.900 0.008 0.000 1.210 324 G CA 1.511 46.613 45.100 0.003 0.000 0.972 324 G HN 1.052 nan 8.290 nan 0.000 0.567 325 K N -0.527 119.874 120.400 0.002 0.000 2.197 325 K HA 0.588 4.906 4.320 -0.003 0.000 0.247 325 K C 1.107 177.699 176.600 -0.012 0.000 1.077 325 K CA -0.262 56.023 56.287 -0.004 0.000 0.882 325 K CB 0.428 32.926 32.500 -0.004 0.000 1.396 325 K HN 0.322 nan 8.250 nan 0.000 0.482 326 N N 0.281 118.968 118.700 -0.021 0.000 2.004 326 N HA 0.001 4.739 4.740 -0.003 0.000 0.196 326 N C -1.568 173.931 175.510 -0.019 0.000 1.064 326 N CA 2.046 55.080 53.050 -0.027 0.000 0.855 326 N CB -0.743 37.724 38.487 -0.034 0.000 1.056 326 N HN 0.572 nan 8.380 nan 0.000 0.423 327 P HA 0.000 nan 4.420 nan 0.000 0.216 327 P CA 0.000 nan 63.100 nan 0.000 0.800 327 P CB 0.000 nan 31.700 nan 0.000 0.726