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 2g87_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNGTEGPNFY 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 SDFGPIFMTI PAFFAKTSAV DATA SEQUENCE YNPVIYIMMN KQFRNCMVTT LCCGKNPLGD DEASTTVSKT ETSQVAPA 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 0.000 176.271 176.300 -0.049 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 N N 0.509 119.183 118.700 -0.043 0.000 2.216 2 N HA 0.044 4.782 4.740 -0.003 0.000 0.183 2 N C 0.929 176.342 175.510 -0.162 0.000 1.017 2 N CA 1.228 54.216 53.050 -0.104 0.000 0.861 2 N CB 0.668 39.099 38.487 -0.092 0.000 0.986 2 N HN 0.821 nan 8.380 nan 0.000 0.428 3 G N -0.903 107.817 108.800 -0.133 0.000 3.016 3 G HA2 0.515 4.474 3.960 -0.003 0.000 0.270 3 G HA3 0.515 4.474 3.960 -0.003 0.000 0.270 3 G C -1.108 173.614 174.900 -0.297 0.000 1.352 3 G CA -0.221 44.680 45.100 -0.332 0.000 1.060 3 G HN -0.049 nan 8.290 nan 0.000 0.538 4 T N 0.566 114.877 114.554 -0.406 0.000 2.892 4 T HA 0.365 4.713 4.350 -0.003 0.000 0.311 4 T C -0.415 174.186 174.700 -0.166 0.000 1.033 4 T CA -0.371 61.636 62.100 -0.155 0.000 0.991 4 T CB 1.280 70.159 68.868 0.019 0.000 0.981 4 T HN 0.586 nan 8.240 nan 0.000 0.457 5 E N 2.549 122.705 120.200 -0.072 0.000 2.301 5 E HA 0.609 4.958 4.350 -0.003 0.000 0.275 5 E C 0.130 176.581 176.600 -0.248 0.000 1.030 5 E CA -0.597 55.801 56.400 -0.004 0.000 0.852 5 E CB 0.792 30.618 29.700 0.211 0.000 1.060 5 E HN 0.689 nan 8.360 nan 0.000 0.401 6 G N 2.582 110.905 108.800 -0.794 0.000 2.788 6 G HA2 0.362 4.320 3.960 -0.003 0.000 0.293 6 G HA3 0.362 4.320 3.960 -0.003 0.000 0.293 6 G C -2.025 172.479 174.900 -0.661 0.000 1.305 6 G CA -1.133 43.276 45.100 -1.152 0.000 1.005 6 G HN 0.537 nan 8.290 nan 0.000 0.496 7 P HA -0.021 nan 4.420 nan 0.000 0.236 7 P C 0.557 177.739 177.300 -0.197 0.000 1.177 7 P CA 0.854 63.841 63.100 -0.188 0.000 0.773 7 P CB 0.577 32.243 31.700 -0.056 0.000 0.878 8 N N -1.668 116.915 118.700 -0.194 0.000 2.210 8 N HA 0.121 4.859 4.740 -0.003 0.000 0.203 8 N C 0.093 175.770 175.510 0.279 0.000 1.175 8 N CA -0.122 53.001 53.050 0.121 0.000 0.894 8 N CB 0.598 39.350 38.487 0.443 0.000 1.041 8 N HN 0.025 nan 8.380 nan 0.000 0.506 9 F N -2.156 117.883 119.950 0.148 0.000 3.262 9 F HA 0.497 5.022 4.527 -0.003 0.000 0.327 9 F C -1.725 174.165 175.800 0.151 0.000 1.206 9 F CA -1.175 56.885 58.000 0.099 0.000 0.930 9 F CB 1.026 40.022 39.000 -0.006 0.000 1.513 9 F HN -0.262 nan 8.300 nan 0.000 0.519 10 Y N 1.177 121.635 120.300 0.265 0.000 2.265 10 Y HA 0.538 5.087 4.550 -0.003 0.000 0.324 10 Y C -1.937 174.071 175.900 0.181 0.000 1.197 10 Y CA -1.095 57.101 58.100 0.160 0.000 1.318 10 Y CB 0.979 39.469 38.460 0.050 0.000 1.223 10 Y HN 0.600 nan 8.280 nan 0.000 0.419 11 V N 8.070 127.961 119.914 -0.040 0.000 2.427 11 V HA 0.261 4.379 4.120 -0.003 0.000 0.268 11 V C -1.730 174.263 176.094 -0.167 0.000 1.046 11 V CA -1.399 60.890 62.300 -0.018 0.000 0.970 11 V CB 1.098 32.979 31.823 0.098 0.000 1.001 11 V HN 0.618 nan 8.190 nan 0.000 0.476 12 P HA 0.100 nan 4.420 nan 0.000 0.249 12 P C -0.713 176.650 177.300 0.106 0.000 1.686 12 P CA 0.340 63.456 63.100 0.026 0.000 0.873 12 P CB -0.397 31.489 31.700 0.310 0.000 1.828 13 F N 0.044 119.928 119.950 -0.110 0.000 2.588 13 F HA 0.348 4.874 4.527 -0.003 0.000 0.314 13 F C -0.201 175.568 175.800 -0.052 0.000 1.134 13 F CA -0.801 57.182 58.000 -0.028 0.000 0.961 13 F CB 2.032 41.090 39.000 0.096 0.000 1.239 13 F HN -0.262 nan 8.300 nan 0.000 0.448 14 S N 3.186 118.556 115.700 -0.550 0.000 2.564 14 S HA 0.131 4.599 4.470 -0.003 0.000 0.278 14 S C 0.295 174.789 174.600 -0.177 0.000 1.333 14 S CA -0.185 57.821 58.200 -0.324 0.000 1.048 14 S CB 0.384 63.378 63.200 -0.344 0.000 0.900 14 S HN 0.698 nan 8.310 nan 0.000 0.505 15 N N 2.701 121.362 118.700 -0.065 0.000 2.376 15 N HA 0.158 4.896 4.740 -0.003 0.000 0.249 15 N C 1.146 176.636 175.510 -0.034 0.000 1.140 15 N CA -0.088 52.956 53.050 -0.011 0.000 0.870 15 N CB -0.030 38.461 38.487 0.006 0.000 1.124 15 N HN 0.733 nan 8.380 nan 0.000 0.505 16 K N -0.907 119.453 120.400 -0.067 0.000 2.057 16 K HA -0.101 4.217 4.320 -0.003 0.000 0.207 16 K C 1.310 177.892 176.600 -0.031 0.000 1.049 16 K CA 1.744 57.998 56.287 -0.054 0.000 0.931 16 K CB -0.019 32.435 32.500 -0.076 0.000 0.714 16 K HN 0.314 nan 8.250 nan 0.000 0.440 17 T N -3.264 111.279 114.554 -0.018 0.000 3.129 17 T HA 0.157 4.505 4.350 -0.003 0.000 0.251 17 T C 1.240 175.931 174.700 -0.014 0.000 1.117 17 T CA 0.494 62.594 62.100 0.000 0.000 1.034 17 T CB 0.120 69.011 68.868 0.039 0.000 0.968 17 T HN 0.398 nan 8.240 nan 0.000 0.526 18 G N 0.516 109.302 108.800 -0.024 0.000 2.168 18 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.257 18 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.257 18 G C 0.731 175.571 174.900 -0.099 0.000 0.997 18 G CA 0.338 45.410 45.100 -0.046 0.000 0.708 18 G HN 0.701 nan 8.290 nan 0.000 0.520 19 V N -0.070 119.766 119.914 -0.129 0.000 3.649 19 V HA 0.280 4.398 4.120 -0.003 0.000 0.275 19 V C 1.460 177.128 176.094 -0.710 0.000 1.281 19 V CA 0.848 62.964 62.300 -0.307 0.000 1.143 19 V CB 0.295 31.991 31.823 -0.212 0.000 0.892 19 V HN 0.288 nan 8.190 nan 0.000 0.441 20 V N 1.950 121.592 119.914 -0.453 0.000 2.686 20 V HA 0.426 4.544 4.120 -0.003 0.000 0.295 20 V C 0.239 176.158 176.094 -0.291 0.000 1.055 20 V CA -0.082 61.946 62.300 -0.453 0.000 1.050 20 V CB 1.085 32.912 31.823 0.008 0.000 0.984 20 V HN 0.457 nan 8.190 nan 0.000 0.482 21 R N 1.922 122.295 120.500 -0.212 0.000 2.668 21 R HA 0.375 4.713 4.340 -0.003 0.000 0.272 21 R C -0.634 175.489 176.300 -0.295 0.000 1.019 21 R CA -0.687 55.304 56.100 -0.183 0.000 0.894 21 R CB 1.874 32.058 30.300 -0.194 0.000 1.228 21 R HN 0.686 nan 8.270 nan 0.000 0.460 22 S N 2.976 118.430 115.700 -0.409 0.000 2.702 22 S HA -0.012 4.456 4.470 -0.003 0.000 0.314 22 S C -1.232 173.026 174.600 -0.570 0.000 1.244 22 S CA -0.757 56.964 58.200 -0.798 0.000 1.058 22 S CB 0.417 63.462 63.200 -0.259 0.000 0.783 22 S HN 0.417 nan 8.310 nan 0.000 0.503 23 P HA 0.028 nan 4.420 nan 0.000 0.244 23 P C 0.284 177.490 177.300 -0.157 0.000 1.211 23 P CA 0.562 63.444 63.100 -0.364 0.000 0.760 23 P CB -0.087 31.385 31.700 -0.380 0.000 0.961 24 F N -0.132 119.845 119.950 0.045 0.000 2.704 24 F HA 0.266 4.791 4.527 -0.003 0.000 0.304 24 F C 1.798 177.671 175.800 0.122 0.000 1.094 24 F CA 0.138 58.262 58.000 0.208 0.000 1.275 24 F CB 0.215 39.306 39.000 0.152 0.000 1.073 24 F HN -0.071 nan 8.300 nan 0.000 0.586 25 E N -0.617 119.558 120.200 -0.041 0.000 2.639 25 E HA 0.558 4.906 4.350 -0.003 0.000 0.225 25 E C 0.014 176.168 176.600 -0.744 0.000 0.921 25 E CA 0.043 56.299 56.400 -0.239 0.000 1.184 25 E CB 1.143 30.787 29.700 -0.094 0.000 1.160 25 E HN 0.069 nan 8.360 nan 0.000 0.547 26 A N 1.356 123.490 122.820 -1.143 0.000 2.599 26 A HA 0.480 4.799 4.320 -0.003 0.000 0.294 26 A C -2.975 174.105 177.584 -0.840 0.000 1.055 26 A CA -1.318 50.050 52.037 -1.114 0.000 0.683 26 A CB 0.731 19.443 19.000 -0.481 0.000 1.278 26 A HN -0.206 nan 8.150 nan 0.000 0.412 27 P HA 0.066 nan 4.420 nan 0.000 0.266 27 P C -0.353 176.619 177.300 -0.547 0.000 1.186 27 P CA 0.502 63.290 63.100 -0.520 0.000 0.767 27 P CB 0.404 31.679 31.700 -0.709 0.000 0.820 28 Q N 1.781 121.110 119.800 -0.785 0.000 2.225 28 Q HA 0.105 4.443 4.340 -0.003 0.000 0.259 28 Q C 0.332 175.796 176.000 -0.893 0.000 0.872 28 Q CA -0.099 55.225 55.803 -0.797 0.000 1.042 28 Q CB -0.077 28.384 28.738 -0.462 0.000 1.142 28 Q HN 0.542 nan 8.270 nan 0.000 0.463 29 Y N -0.311 119.628 120.300 -0.602 0.000 2.497 29 Y HA -0.202 4.347 4.550 -0.002 0.000 0.292 29 Y C 1.770 177.481 175.900 -0.315 0.000 1.137 29 Y CA 0.454 58.271 58.100 -0.471 0.000 1.285 29 Y CB -0.657 37.599 38.460 -0.340 0.000 0.991 29 Y HN 0.368 nan 8.280 nan 0.000 0.556 30 Y N -3.009 117.209 120.300 -0.137 0.000 2.529 30 Y HA 0.221 4.769 4.550 -0.003 0.000 0.290 30 Y C 1.366 176.991 175.900 -0.458 0.000 1.177 30 Y CA 0.049 58.008 58.100 -0.236 0.000 1.305 30 Y CB -0.921 37.376 38.460 -0.273 0.000 1.047 30 Y HN 0.041 nan 8.280 nan 0.000 0.522 31 L N 0.191 120.896 121.223 -0.863 0.000 2.298 31 L HA 0.480 4.818 4.340 -0.003 0.000 0.209 31 L C 0.944 177.684 176.870 -0.217 0.000 1.084 31 L CA 0.430 54.896 54.840 -0.624 0.000 0.816 31 L CB 0.051 41.818 42.059 -0.486 0.000 0.967 31 L HN 0.335 nan 8.230 nan 0.000 0.460 32 A N -0.920 121.860 122.820 -0.068 0.000 2.601 32 A HA 0.480 4.799 4.320 -0.003 0.000 0.291 32 A C -1.143 176.499 177.584 0.098 0.000 1.075 32 A CA -0.756 51.268 52.037 -0.022 0.000 0.671 32 A CB 0.942 19.829 19.000 -0.189 0.000 1.277 32 A HN -0.059 nan 8.150 nan 0.000 0.417 33 E N 0.580 120.729 120.200 -0.084 0.000 2.413 33 E HA 0.134 4.483 4.350 -0.003 0.000 0.263 33 E C -1.827 174.723 176.600 -0.084 0.000 1.015 33 E CA -1.474 54.858 56.400 -0.113 0.000 0.916 33 E CB 0.125 29.687 29.700 -0.231 0.000 0.947 33 E HN 0.254 nan 8.360 nan 0.000 0.440 34 P HA -0.142 nan 4.420 nan 0.000 0.220 34 P C 1.272 178.557 177.300 -0.026 0.000 1.148 34 P CA 1.209 64.158 63.100 -0.251 0.000 0.803 34 P CB -0.046 31.309 31.700 -0.574 0.000 0.782 35 W N -0.278 121.013 121.300 -0.014 0.000 2.518 35 W HA -0.001 4.658 4.660 -0.002 0.000 0.273 35 W C 1.080 177.599 176.519 -0.001 0.000 1.247 35 W CA 0.490 57.823 57.345 -0.021 0.000 1.288 35 W CB -1.293 28.143 29.460 -0.041 0.000 1.107 35 W HN 0.054 nan 8.180 nan 0.000 0.586 36 Q N -0.062 119.166 119.800 -0.953 0.000 2.297 36 Q HA -0.084 4.254 4.340 -0.003 0.000 0.204 36 Q C 1.838 177.505 176.000 -0.554 0.000 0.962 36 Q CA 1.328 56.493 55.803 -1.062 0.000 0.879 36 Q CB -0.390 27.573 28.738 -1.293 0.000 0.947 36 Q HN 0.261 nan 8.270 nan 0.000 0.462 37 F N -0.574 119.195 119.950 -0.301 0.000 2.335 37 F HA -0.000 4.525 4.527 -0.003 0.000 0.296 37 F C 2.386 178.116 175.800 -0.117 0.000 1.091 37 F CA 0.536 58.434 58.000 -0.170 0.000 1.399 37 F CB 0.083 39.084 39.000 0.003 0.000 1.067 37 F HN -0.110 nan 8.300 nan 0.000 0.520 38 S N -0.318 115.439 115.700 0.095 0.000 2.428 38 S HA -0.137 4.331 4.470 -0.003 0.000 0.230 38 S C 2.002 176.635 174.600 0.055 0.000 1.014 38 S CA 0.721 58.960 58.200 0.066 0.000 0.957 38 S CB -0.192 63.058 63.200 0.083 0.000 0.784 38 S HN 0.171 nan 8.310 nan 0.000 0.499 39 M N 1.582 121.201 119.600 0.033 0.000 2.077 39 M HA 0.073 4.551 4.480 -0.003 0.000 0.261 39 M C 1.716 177.999 176.300 -0.028 0.000 1.070 39 M CA 1.504 56.822 55.300 0.030 0.000 1.125 39 M CB -0.772 31.820 32.600 -0.012 0.000 1.339 39 M HN 0.239 nan 8.290 nan 0.000 0.409 40 L N -0.847 120.272 121.223 -0.173 0.000 2.079 40 L HA -0.220 4.119 4.340 -0.003 0.000 0.210 40 L C 2.421 179.335 176.870 0.072 0.000 1.081 40 L CA 1.274 55.988 54.840 -0.211 0.000 0.752 40 L CB -1.104 40.617 42.059 -0.563 0.000 0.896 40 L HN 0.381 nan 8.230 nan 0.000 0.433 41 A N -0.088 122.765 122.820 0.055 0.000 1.930 41 A HA -0.127 4.192 4.320 -0.003 0.000 0.217 41 A C 2.538 180.204 177.584 0.136 0.000 1.175 41 A CA 1.608 53.700 52.037 0.092 0.000 0.627 41 A CB -0.578 18.438 19.000 0.027 0.000 0.815 41 A HN 0.404 nan 8.150 nan 0.000 0.443 42 A N -1.259 121.640 122.820 0.131 0.000 1.877 42 A HA -0.104 4.214 4.320 -0.003 0.000 0.216 42 A C 2.134 179.871 177.584 0.255 0.000 1.186 42 A CA 1.680 53.824 52.037 0.178 0.000 0.620 42 A CB -0.913 18.171 19.000 0.140 0.000 0.822 42 A HN 0.742 nan 8.150 nan 0.000 0.443 43 Y N 0.210 120.561 120.300 0.086 0.000 2.114 43 Y HA -0.269 4.279 4.550 -0.003 0.000 0.282 43 Y C 2.261 178.193 175.900 0.054 0.000 1.165 43 Y CA 2.312 60.453 58.100 0.069 0.000 1.148 43 Y CB -0.277 38.214 38.460 0.051 0.000 0.972 43 Y HN 0.230 nan 8.280 nan 0.000 0.504 44 M N -1.079 118.533 119.600 0.019 0.000 2.175 44 M HA -0.144 4.335 4.480 -0.003 0.000 0.264 44 M C 2.178 178.439 176.300 -0.065 0.000 1.063 44 M CA 1.222 56.422 55.300 -0.166 0.000 1.119 44 M CB -1.708 30.890 32.600 -0.003 0.000 1.377 44 M HN 0.456 nan 8.290 nan 0.000 0.415 45 F N 1.539 121.455 119.950 -0.058 0.000 2.095 45 F HA -0.187 4.338 4.527 -0.002 0.000 0.298 45 F C 2.005 177.778 175.800 -0.044 0.000 1.104 45 F CA 1.544 59.527 58.000 -0.028 0.000 1.232 45 F CB -0.500 38.504 39.000 0.006 0.000 0.987 45 F HN 0.012 nan 8.300 nan 0.000 0.475 46 L N -0.268 120.866 121.223 -0.148 0.000 2.046 46 L HA -0.252 4.087 4.340 -0.003 0.000 0.208 46 L C 2.616 179.328 176.870 -0.264 0.000 1.077 46 L CA 1.214 55.912 54.840 -0.236 0.000 0.747 46 L CB -0.873 41.154 42.059 -0.053 0.000 0.896 46 L HN 0.236 nan 8.230 nan 0.000 0.432 47 L N -0.356 120.689 121.223 -0.297 0.000 2.079 47 L HA -0.243 4.095 4.340 -0.003 0.000 0.210 47 L C 2.453 179.238 176.870 -0.142 0.000 1.081 47 L CA 1.414 56.086 54.840 -0.281 0.000 0.752 47 L CB -0.266 41.471 42.059 -0.536 0.000 0.896 47 L HN 0.281 nan 8.230 nan 0.000 0.433 48 I N -1.212 119.256 120.570 -0.171 0.000 2.500 48 I HA -0.236 3.932 4.170 -0.003 0.000 0.252 48 I C 2.234 178.246 176.117 -0.176 0.000 1.142 48 I CA 0.736 61.952 61.300 -0.141 0.000 1.451 48 I CB -0.070 37.847 38.000 -0.139 0.000 1.093 48 I HN 0.266 nan 8.210 nan 0.000 0.430 49 M N -0.263 119.151 119.600 -0.310 0.000 2.558 49 M HA 0.003 4.481 4.480 -0.003 0.000 0.255 49 M C 2.065 178.290 176.300 -0.125 0.000 1.113 49 M CA 1.273 56.419 55.300 -0.257 0.000 1.097 49 M CB -0.397 31.887 32.600 -0.526 0.000 1.426 49 M HN 0.303 nan 8.290 nan 0.000 0.488 50 L N -1.198 119.958 121.223 -0.112 0.000 2.349 50 L HA 0.178 4.516 4.340 -0.003 0.000 0.200 50 L C 2.138 178.995 176.870 -0.022 0.000 1.064 50 L CA 0.563 55.365 54.840 -0.063 0.000 0.821 50 L CB -0.505 41.520 42.059 -0.058 0.000 1.027 50 L HN 0.283 nan 8.230 nan 0.000 0.476 51 G N -0.201 108.595 108.800 -0.006 0.000 2.479 51 G HA2 -0.341 3.618 3.960 -0.003 0.000 0.220 51 G HA3 -0.341 3.618 3.960 -0.003 0.000 0.220 51 G C 1.313 176.260 174.900 0.079 0.000 1.115 51 G CA 0.702 45.819 45.100 0.029 0.000 0.757 51 G HN 0.381 nan 8.290 nan 0.000 0.560 52 F N 2.902 122.797 119.950 -0.092 0.000 2.094 52 F HA 0.115 4.640 4.527 -0.003 0.000 0.291 52 F C -0.077 175.774 175.800 0.086 0.000 1.109 52 F CA 0.377 58.354 58.000 -0.039 0.000 1.221 52 F CB -1.014 37.919 39.000 -0.113 0.000 1.014 52 F HN 0.057 nan 8.300 nan 0.000 0.473 53 P HA -0.177 nan 4.420 nan 0.000 0.218 53 P C 2.359 179.576 177.300 -0.140 0.000 1.149 53 P CA 1.706 64.544 63.100 -0.437 0.000 0.817 53 P CB -0.129 31.397 31.700 -0.289 0.000 0.785 54 I N -0.430 120.105 120.570 -0.058 0.000 2.439 54 I HA -0.137 4.032 4.170 -0.003 0.000 0.251 54 I C 1.906 178.048 176.117 0.042 0.000 1.139 54 I CA 1.072 62.374 61.300 0.003 0.000 1.438 54 I CB -0.109 37.900 38.000 0.015 0.000 1.085 54 I HN -0.098 nan 8.210 nan 0.000 0.427 55 N N -0.150 118.587 118.700 0.061 0.000 2.395 55 N HA -0.093 4.646 4.740 -0.003 0.000 0.175 55 N C 1.641 177.208 175.510 0.095 0.000 1.029 55 N CA 0.699 53.794 53.050 0.076 0.000 0.897 55 N CB 0.031 38.566 38.487 0.080 0.000 0.991 55 N HN 0.283 nan 8.380 nan 0.000 0.441 56 F N 2.313 122.263 119.950 0.001 0.000 2.128 56 F HA 0.015 4.540 4.527 -0.003 0.000 0.295 56 F C 2.114 177.931 175.800 0.028 0.000 1.100 56 F CA 0.653 58.663 58.000 0.016 0.000 1.260 56 F CB -0.297 38.624 39.000 -0.132 0.000 1.009 56 F HN -0.103 nan 8.300 nan 0.000 0.476 57 L N 0.115 121.328 121.223 -0.017 0.000 2.083 57 L HA -0.180 4.159 4.340 -0.003 0.000 0.209 57 L C 2.021 178.886 176.870 -0.009 0.000 1.083 57 L CA 2.345 57.150 54.840 -0.057 0.000 0.752 57 L CB -1.378 40.665 42.059 -0.026 0.000 0.899 57 L HN 0.233 nan 8.230 nan 0.000 0.433 58 T N 1.045 115.636 114.554 0.063 0.000 2.622 58 T HA -0.233 4.116 4.350 -0.003 0.000 0.266 58 T C 1.892 176.645 174.700 0.090 0.000 1.047 58 T CA 1.826 64.041 62.100 0.192 0.000 1.159 58 T CB -0.484 68.467 68.868 0.138 0.000 0.863 58 T HN 0.362 nan 8.240 nan 0.000 0.422 59 L N 0.463 121.659 121.223 -0.045 0.000 2.013 59 L HA -0.150 4.189 4.340 -0.003 0.000 0.212 59 L C 2.173 178.966 176.870 -0.128 0.000 1.073 59 L CA 1.916 56.691 54.840 -0.108 0.000 0.753 59 L CB -1.147 40.805 42.059 -0.180 0.000 0.890 59 L HN 0.318 nan 8.230 nan 0.000 0.432 60 Y N -0.618 119.447 120.300 -0.391 0.000 2.224 60 Y HA -0.182 4.366 4.550 -0.003 0.000 0.289 60 Y C 2.312 178.141 175.900 -0.119 0.000 1.146 60 Y CA 1.982 59.893 58.100 -0.315 0.000 1.182 60 Y CB -0.497 37.699 38.460 -0.440 0.000 0.983 60 Y HN 0.067 nan 8.280 nan 0.000 0.524 61 V N -0.512 119.526 119.914 0.207 0.000 2.261 61 V HA -0.333 3.785 4.120 -0.003 0.000 0.246 61 V C 2.281 178.422 176.094 0.078 0.000 1.047 61 V CA 2.464 64.826 62.300 0.105 0.000 1.015 61 V CB -1.188 30.604 31.823 -0.051 0.000 0.642 61 V HN 0.455 nan 8.190 nan 0.000 0.446 62 T N 0.305 114.931 114.554 0.120 0.000 2.597 62 T HA -0.239 4.110 4.350 -0.003 0.000 0.267 62 T C 1.909 176.616 174.700 0.011 0.000 1.053 62 T CA 2.043 64.190 62.100 0.079 0.000 1.165 62 T CB -0.472 68.403 68.868 0.011 0.000 0.863 62 T HN 0.268 nan 8.240 nan 0.000 0.427 63 V N 1.685 121.566 119.914 -0.055 0.000 2.332 63 V HA -0.234 3.884 4.120 -0.003 0.000 0.248 63 V C 2.645 178.687 176.094 -0.087 0.000 1.055 63 V CA 2.152 64.394 62.300 -0.098 0.000 1.038 63 V CB -0.782 30.943 31.823 -0.164 0.000 0.651 63 V HN 0.540 nan 8.190 nan 0.000 0.450 64 Q N -0.390 119.357 119.800 -0.088 0.000 2.119 64 Q HA -0.148 4.191 4.340 -0.003 0.000 0.201 64 Q C 0.862 176.921 176.000 0.098 0.000 0.972 64 Q CA 1.182 56.971 55.803 -0.023 0.000 0.847 64 Q CB -0.001 28.767 28.738 0.049 0.000 0.903 64 Q HN 0.718 nan 8.270 nan 0.000 0.433 65 H N 0.973 120.023 119.070 -0.034 0.000 2.741 65 H HA 0.089 4.643 4.556 -0.003 0.000 0.282 65 H C 0.359 175.680 175.328 -0.011 0.000 1.122 65 H CA -0.364 55.676 56.048 -0.012 0.000 1.293 65 H CB 1.134 30.899 29.762 0.004 0.000 1.415 65 H HN 0.207 nan 8.280 nan 0.000 0.472 66 K N 3.763 124.176 120.400 0.022 0.000 2.293 66 K HA -0.211 4.108 4.320 -0.003 0.000 0.204 66 K C 1.703 178.326 176.600 0.038 0.000 1.045 66 K CA 1.686 57.982 56.287 0.014 0.000 0.933 66 K CB 0.207 32.700 32.500 -0.012 0.000 0.736 66 K HN 0.555 nan 8.250 nan 0.000 0.463 67 K N -0.005 120.432 120.400 0.060 0.000 2.323 67 K HA 0.026 4.344 4.320 -0.003 0.000 0.197 67 K C 0.544 177.190 176.600 0.076 0.000 1.043 67 K CA 0.153 56.479 56.287 0.065 0.000 0.997 67 K CB 0.061 32.600 32.500 0.065 0.000 0.807 67 K HN 0.032 nan 8.250 nan 0.000 0.497 68 L N 3.086 124.362 121.223 0.088 0.000 2.400 68 L HA 0.159 4.497 4.340 -0.003 0.000 0.262 68 L C 0.238 177.101 176.870 -0.011 0.000 1.309 68 L CA -0.169 54.717 54.840 0.078 0.000 1.186 68 L CB -0.116 42.019 42.059 0.127 0.000 1.375 68 L HN 0.210 nan 8.230 nan 0.000 0.433 69 R N -0.059 120.456 120.500 0.026 0.000 2.582 69 R HA 0.136 4.474 4.340 -0.003 0.000 0.453 69 R C 0.523 176.985 176.300 0.270 0.000 0.969 69 R CA -0.067 56.049 56.100 0.027 0.000 1.113 69 R CB 0.450 30.827 30.300 0.130 0.000 1.507 69 R HN 0.470 nan 8.270 nan 0.000 0.587 70 T N -2.064 112.599 114.554 0.181 0.000 2.732 70 T HA 0.247 4.595 4.350 -0.003 0.000 0.287 70 T C -1.676 173.192 174.700 0.279 0.000 0.993 70 T CA -1.165 61.049 62.100 0.190 0.000 0.966 70 T CB 1.407 70.333 68.868 0.097 0.000 1.047 70 T HN -0.226 nan 8.240 nan 0.000 0.527 71 P HA -0.049 nan 4.420 nan 0.000 0.214 71 P C 1.823 179.175 177.300 0.086 0.000 1.163 71 P CA 0.330 63.484 63.100 0.091 0.000 0.883 71 P CB -0.133 31.462 31.700 -0.175 0.000 0.788 72 L N 0.169 121.390 121.223 -0.002 0.000 1.997 72 L HA -0.239 4.099 4.340 -0.003 0.000 0.216 72 L C 1.769 178.589 176.870 -0.084 0.000 1.074 72 L CA 2.049 56.850 54.840 -0.064 0.000 0.763 72 L CB -1.606 40.420 42.059 -0.055 0.000 0.890 72 L HN -0.064 nan 8.230 nan 0.000 0.434 73 N N -1.438 117.256 118.700 -0.010 0.000 2.192 73 N HA -0.256 4.482 4.740 -0.003 0.000 0.188 73 N C 1.836 177.261 175.510 -0.141 0.000 1.013 73 N CA 1.805 54.820 53.050 -0.058 0.000 0.863 73 N CB -0.544 37.923 38.487 -0.033 0.000 0.990 73 N HN 0.487 nan 8.380 nan 0.000 0.430 74 Y N 0.822 121.108 120.300 -0.023 0.000 2.220 74 Y HA 0.024 4.572 4.550 -0.003 0.000 0.291 74 Y C 2.289 178.180 175.900 -0.015 0.000 1.129 74 Y CA 0.515 58.618 58.100 0.006 0.000 1.161 74 Y CB -0.100 38.386 38.460 0.042 0.000 0.997 74 Y HN -0.028 nan 8.280 nan 0.000 0.522 75 I N -0.560 120.066 120.570 0.092 0.000 2.226 75 I HA -0.254 3.914 4.170 -0.003 0.000 0.245 75 I C 1.943 178.008 176.117 -0.087 0.000 1.100 75 I CA 1.521 62.827 61.300 0.011 0.000 1.374 75 I CB -1.151 36.825 38.000 -0.040 0.000 1.057 75 I HN 0.229 nan 8.210 nan 0.000 0.413 76 L N -0.309 120.780 121.223 -0.223 0.000 2.376 76 L HA -0.126 4.213 4.340 -0.003 0.000 0.219 76 L C 2.251 179.008 176.870 -0.188 0.000 1.133 76 L CA 0.615 55.259 54.840 -0.327 0.000 0.816 76 L CB -0.630 40.966 42.059 -0.772 0.000 0.933 76 L HN 0.173 nan 8.230 nan 0.000 0.449 77 L N -0.417 120.737 121.223 -0.115 0.000 2.072 77 L HA -0.138 4.200 4.340 -0.003 0.000 0.205 77 L C 2.229 179.110 176.870 0.019 0.000 1.079 77 L CA 1.507 56.315 54.840 -0.054 0.000 0.752 77 L CB -0.757 41.264 42.059 -0.063 0.000 0.906 77 L HN 0.255 nan 8.230 nan 0.000 0.436 78 N N -0.178 118.562 118.700 0.067 0.000 2.005 78 N HA -0.248 4.490 4.740 -0.003 0.000 0.199 78 N C 1.754 177.313 175.510 0.081 0.000 1.054 78 N CA 2.352 55.496 53.050 0.157 0.000 0.864 78 N CB -0.570 38.012 38.487 0.158 0.000 1.063 78 N HN 0.248 nan 8.380 nan 0.000 0.428 79 L N 0.811 122.023 121.223 -0.018 0.000 2.034 79 L HA -0.185 4.153 4.340 -0.003 0.000 0.217 79 L C 2.387 179.234 176.870 -0.038 0.000 1.077 79 L CA 2.083 56.883 54.840 -0.067 0.000 0.769 79 L CB -1.515 40.465 42.059 -0.132 0.000 0.890 79 L HN 0.315 nan 8.230 nan 0.000 0.435 80 A N -1.328 121.474 122.820 -0.031 0.000 1.940 80 A HA -0.145 4.173 4.320 -0.003 0.000 0.219 80 A C 2.402 180.006 177.584 0.033 0.000 1.176 80 A CA 1.922 53.955 52.037 -0.006 0.000 0.631 80 A CB -0.789 18.206 19.000 -0.008 0.000 0.814 80 A HN 0.253 nan 8.150 nan 0.000 0.446 81 V N -0.674 119.286 119.914 0.076 0.000 2.591 81 V HA -0.102 4.017 4.120 -0.003 0.000 0.249 81 V C 2.924 179.143 176.094 0.208 0.000 1.053 81 V CA 1.553 63.925 62.300 0.119 0.000 1.068 81 V CB -0.794 31.175 31.823 0.243 0.000 0.689 81 V HN 0.592 nan 8.190 nan 0.000 0.462 82 A N -0.241 122.706 122.820 0.212 0.000 1.968 82 A HA -0.174 4.144 4.320 -0.003 0.000 0.217 82 A C 1.906 179.552 177.584 0.103 0.000 1.169 82 A CA 1.678 53.834 52.037 0.197 0.000 0.638 82 A CB -0.411 18.552 19.000 -0.062 0.000 0.812 82 A HN 0.508 nan 8.150 nan 0.000 0.446 83 D N 0.091 120.499 120.400 0.013 0.000 2.149 83 D HA -0.047 4.591 4.640 -0.003 0.000 0.201 83 D C 1.826 178.082 176.300 -0.074 0.000 0.972 83 D CA 0.757 54.723 54.000 -0.057 0.000 0.835 83 D CB -0.267 40.499 40.800 -0.056 0.000 0.966 83 D HN 0.429 nan 8.370 nan 0.000 0.476 84 L N -0.382 120.829 121.223 -0.020 0.000 2.201 84 L HA -0.108 4.231 4.340 -0.003 0.000 0.212 84 L C 2.020 178.847 176.870 -0.072 0.000 1.105 84 L CA 0.476 55.322 54.840 0.010 0.000 0.775 84 L CB -0.201 41.895 42.059 0.061 0.000 0.913 84 L HN -0.046 nan 8.230 nan 0.000 0.440 85 F N -0.283 119.656 119.950 -0.018 0.000 2.149 85 F HA -0.126 4.399 4.527 -0.003 0.000 0.294 85 F C 2.490 178.048 175.800 -0.404 0.000 1.095 85 F CA 1.126 59.017 58.000 -0.183 0.000 1.276 85 F CB -0.527 38.464 39.000 -0.015 0.000 1.023 85 F HN -0.059 nan 8.300 nan 0.000 0.480 86 M N -0.544 118.957 119.600 -0.165 0.000 2.082 86 M HA -0.263 4.216 4.480 -0.003 0.000 0.258 86 M C 2.198 177.972 176.300 -0.878 0.000 1.071 86 M CA 1.764 56.745 55.300 -0.532 0.000 1.103 86 M CB -1.057 31.104 32.600 -0.733 0.000 1.307 86 M HN -0.034 nan 8.290 nan 0.000 0.409 87 V N 0.045 119.477 119.914 -0.803 0.000 2.231 87 V HA -0.288 3.831 4.120 -0.003 0.000 0.248 87 V C 2.127 177.946 176.094 -0.457 0.000 1.054 87 V CA 2.234 64.173 62.300 -0.602 0.000 1.015 87 V CB -0.735 30.776 31.823 -0.520 0.000 0.638 87 V HN 0.278 nan 8.190 nan 0.000 0.444 88 F N 0.661 120.474 119.950 -0.228 0.000 2.219 88 F HA 0.177 4.702 4.527 -0.003 0.000 0.294 88 F C 2.377 178.041 175.800 -0.227 0.000 1.086 88 F CA 1.141 59.019 58.000 -0.204 0.000 1.330 88 F CB -1.265 37.591 39.000 -0.240 0.000 1.047 88 F HN 0.169 nan 8.300 nan 0.000 0.495 89 G N -0.756 107.886 108.800 -0.264 0.000 2.403 89 G HA2 0.029 3.988 3.960 -0.003 0.000 0.216 89 G HA3 0.029 3.988 3.960 -0.003 0.000 0.216 89 G C 1.836 176.663 174.900 -0.121 0.000 1.154 89 G CA 0.983 45.675 45.100 -0.680 0.000 0.784 89 G HN 0.519 nan 8.290 nan 0.000 0.538 90 G N -0.506 108.283 108.800 -0.018 0.000 2.826 90 G HA2 0.180 4.138 3.960 -0.003 0.000 0.197 90 G HA3 0.180 4.138 3.960 -0.003 0.000 0.197 90 G C 1.358 176.447 174.900 0.315 0.000 1.072 90 G CA 0.093 45.342 45.100 0.248 0.000 0.733 90 G HN 0.128 nan 8.290 nan 0.000 0.674 91 F N 3.304 123.265 119.950 0.018 0.000 2.250 91 F HA -0.099 4.427 4.527 -0.003 0.000 0.301 91 F C 3.078 178.894 175.800 0.027 0.000 1.077 91 F CA 1.405 59.395 58.000 -0.017 0.000 1.348 91 F CB -1.250 37.689 39.000 -0.102 0.000 1.040 91 F HN 0.250 nan 8.300 nan 0.000 0.509 92 T N -3.798 110.891 114.554 0.225 0.000 2.777 92 T HA -0.157 4.191 4.350 -0.003 0.000 0.266 92 T C 1.937 176.791 174.700 0.257 0.000 1.040 92 T CA 1.850 64.064 62.100 0.190 0.000 1.141 92 T CB -0.970 67.979 68.868 0.135 0.000 0.868 92 T HN 0.154 nan 8.240 nan 0.000 0.444 93 T N 1.580 116.305 114.554 0.284 0.000 2.857 93 T HA -0.048 4.300 4.350 -0.003 0.000 0.266 93 T C 2.235 177.109 174.700 0.290 0.000 1.048 93 T CA 1.656 63.979 62.100 0.372 0.000 1.139 93 T CB -0.764 68.355 68.868 0.417 0.000 0.874 93 T HN 0.632 nan 8.240 nan 0.000 0.455 94 T N 1.385 116.081 114.554 0.237 0.000 2.915 94 T HA -0.033 4.315 4.350 -0.003 0.000 0.269 94 T C 1.872 176.656 174.700 0.140 0.000 1.071 94 T CA 0.742 62.927 62.100 0.142 0.000 1.132 94 T CB -0.319 68.593 68.868 0.073 0.000 0.878 94 T HN 0.169 nan 8.240 nan 0.000 0.479 95 L N -0.075 121.250 121.223 0.170 0.000 2.049 95 L HA 0.180 4.518 4.340 -0.003 0.000 0.203 95 L C 2.088 179.026 176.870 0.112 0.000 1.074 95 L CA 1.748 56.679 54.840 0.152 0.000 0.749 95 L CB -1.293 40.872 42.059 0.177 0.000 0.907 95 L HN 0.358 nan 8.230 nan 0.000 0.439 96 Y N 0.370 120.701 120.300 0.052 0.000 2.165 96 Y HA -0.269 4.279 4.550 -0.003 0.000 0.286 96 Y C 2.410 178.256 175.900 -0.089 0.000 1.155 96 Y CA 2.424 60.536 58.100 0.020 0.000 1.164 96 Y CB -0.661 37.913 38.460 0.189 0.000 0.978 96 Y HN 0.251 nan 8.280 nan 0.000 0.513 97 T N -0.803 113.715 114.554 -0.060 0.000 2.708 97 T HA -0.179 4.169 4.350 -0.003 0.000 0.266 97 T C 2.069 176.619 174.700 -0.249 0.000 1.037 97 T CA 1.796 63.706 62.100 -0.317 0.000 1.146 97 T CB -0.447 68.058 68.868 -0.605 0.000 0.865 97 T HN 0.332 nan 8.240 nan 0.000 0.435 98 S N 1.396 117.041 115.700 -0.091 0.000 2.402 98 S HA 0.089 4.558 4.470 -0.003 0.000 0.229 98 S C 1.948 176.513 174.600 -0.058 0.000 1.021 98 S CA 0.665 58.883 58.200 0.030 0.000 0.974 98 S CB -0.416 62.835 63.200 0.085 0.000 0.800 98 S HN 0.355 nan 8.310 nan 0.000 0.484 99 L N 0.499 121.570 121.223 -0.254 0.000 2.456 99 L HA -0.070 4.268 4.340 -0.003 0.000 0.224 99 L C 1.864 178.323 176.870 -0.685 0.000 1.148 99 L CA 0.917 55.485 54.840 -0.455 0.000 0.825 99 L CB -0.305 41.382 42.059 -0.619 0.000 0.937 99 L HN 0.414 nan 8.230 nan 0.000 0.450 100 H N -1.742 117.133 119.070 -0.324 0.000 3.058 100 H HA 0.234 4.789 4.556 -0.003 0.000 0.258 100 H C 1.715 176.840 175.328 -0.339 0.000 1.015 100 H CA 0.868 56.693 56.048 -0.371 0.000 1.210 100 H CB 1.247 30.598 29.762 -0.686 0.000 1.481 100 H HN 0.254 nan 8.280 nan 0.000 0.492 101 G N 0.658 109.286 108.800 -0.287 0.000 2.194 101 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.236 101 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.236 101 G C -0.049 174.668 174.900 -0.305 0.000 0.987 101 G CA 0.531 45.265 45.100 -0.610 0.000 0.635 101 G HN 0.552 nan 8.290 nan 0.000 0.520 102 Y N -2.912 117.212 120.300 -0.292 0.000 2.788 102 Y HA 0.713 5.261 4.550 -0.003 0.000 0.335 102 Y C -0.902 174.905 175.900 -0.153 0.000 1.287 102 Y CA -3.054 54.932 58.100 -0.191 0.000 1.068 102 Y CB 0.270 38.617 38.460 -0.187 0.000 1.340 102 Y HN 0.036 nan 8.280 nan 0.000 0.449 103 F N 2.702 122.675 119.950 0.038 0.000 2.509 103 F HA 0.283 4.808 4.527 -0.003 0.000 0.350 103 F C 1.548 177.385 175.800 0.061 0.000 1.220 103 F CA 0.098 58.152 58.000 0.090 0.000 1.151 103 F CB 1.044 40.251 39.000 0.345 0.000 1.379 103 F HN 0.628 nan 8.300 nan 0.000 0.610 104 V N 1.693 121.371 119.914 -0.392 0.000 2.407 104 V HA -0.235 3.883 4.120 -0.003 0.000 0.248 104 V C 1.447 177.547 176.094 0.009 0.000 1.055 104 V CA 1.656 63.762 62.300 -0.325 0.000 1.049 104 V CB -0.763 30.652 31.823 -0.680 0.000 0.662 104 V HN 0.438 nan 8.190 nan 0.000 0.455 105 F N 2.726 122.847 119.950 0.284 0.000 2.740 105 F HA 0.633 5.158 4.527 -0.003 0.000 0.294 105 F C 1.820 177.778 175.800 0.263 0.000 1.225 105 F CA -0.243 57.899 58.000 0.237 0.000 1.426 105 F CB -1.296 37.827 39.000 0.205 0.000 1.021 105 F HN 0.467 nan 8.300 nan 0.000 0.508 106 G N 2.283 111.354 108.800 0.451 0.000 2.549 106 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.338 106 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.338 106 G C -1.090 173.848 174.900 0.064 0.000 1.342 106 G CA 0.084 45.336 45.100 0.252 0.000 0.935 106 G HN 0.268 nan 8.290 nan 0.000 0.534 107 P HA -0.049 nan 4.420 nan 0.000 0.222 107 P C 1.684 178.966 177.300 -0.030 0.000 1.147 107 P CA 2.173 65.056 63.100 -0.361 0.000 0.790 107 P CB -0.207 31.200 31.700 -0.489 0.000 0.780 108 T N -0.268 114.310 114.554 0.040 0.000 2.777 108 T HA -0.037 4.311 4.350 -0.003 0.000 0.266 108 T C 2.114 176.912 174.700 0.164 0.000 1.040 108 T CA 1.821 63.967 62.100 0.076 0.000 1.141 108 T CB -1.008 67.897 68.868 0.062 0.000 0.868 108 T HN 0.177 nan 8.240 nan 0.000 0.444 109 G N -0.112 108.887 108.800 0.331 0.000 2.422 109 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.218 109 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.218 109 G C 1.971 177.171 174.900 0.499 0.000 1.146 109 G CA 0.970 46.381 45.100 0.518 0.000 0.769 109 G HN 0.567 nan 8.290 nan 0.000 0.547 110 c N 0.728 119.483 118.600 0.258 0.000 2.425 110 c HA -0.025 4.544 4.570 -0.003 0.000 0.277 110 c C 2.761 176.861 174.090 0.018 0.000 1.280 110 c CA 1.194 57.444 56.329 -0.132 0.000 1.744 110 c CB -1.067 41.332 42.510 -0.184 0.000 1.989 110 c HN 0.426 nan 8.230 nan 0.000 0.491 111 N N 0.679 119.415 118.700 0.060 0.000 2.171 111 N HA -0.032 4.706 4.740 -0.003 0.000 0.184 111 N C 1.769 177.239 175.510 -0.066 0.000 1.021 111 N CA 1.213 54.263 53.050 -0.000 0.000 0.854 111 N CB -0.507 38.009 38.487 0.048 0.000 0.994 111 N HN 0.521 nan 8.380 nan 0.000 0.426 112 L N 1.332 122.606 121.223 0.086 0.000 1.970 112 L HA -0.156 4.182 4.340 -0.003 0.000 0.212 112 L C 2.555 179.582 176.870 0.262 0.000 1.071 112 L CA 1.248 56.215 54.840 0.212 0.000 0.751 112 L CB -0.453 41.778 42.059 0.286 0.000 0.889 112 L HN 0.118 nan 8.230 nan 0.000 0.432 113 E N 0.413 120.777 120.200 0.273 0.000 2.048 113 E HA -0.230 4.119 4.350 -0.003 0.000 0.202 113 E C 2.031 178.683 176.600 0.087 0.000 1.021 113 E CA 1.849 58.417 56.400 0.280 0.000 0.825 113 E CB -0.463 29.507 29.700 0.449 0.000 0.756 113 E HN 0.489 nan 8.360 nan 0.000 0.454 114 G N 0.085 108.798 108.800 -0.145 0.000 2.402 114 G HA2 -0.268 3.691 3.960 -0.003 0.000 0.216 114 G HA3 -0.268 3.691 3.960 -0.003 0.000 0.216 114 G C 1.597 176.056 174.900 -0.734 0.000 1.162 114 G CA 0.702 45.515 45.100 -0.479 0.000 0.777 114 G HN 0.330 nan 8.290 nan 0.000 0.539 115 F N 1.034 120.373 119.950 -1.018 0.000 2.046 115 F HA -0.025 4.501 4.527 -0.003 0.000 0.297 115 F C 2.299 177.850 175.800 -0.414 0.000 1.123 115 F CA 1.436 59.025 58.000 -0.685 0.000 1.199 115 F CB -0.359 38.248 39.000 -0.655 0.000 0.972 115 F HN 0.104 nan 8.300 nan 0.000 0.474 116 F N 0.721 120.579 119.950 -0.153 0.000 2.134 116 F HA -0.061 4.464 4.527 -0.003 0.000 0.299 116 F C 2.623 178.286 175.800 -0.227 0.000 1.097 116 F CA 1.188 59.065 58.000 -0.206 0.000 1.264 116 F CB -1.561 37.446 39.000 0.011 0.000 1.001 116 F HN 0.093 nan 8.300 nan 0.000 0.479 117 A N -0.863 121.976 122.820 0.033 0.000 2.019 117 A HA -0.139 4.179 4.320 -0.003 0.000 0.219 117 A C 2.217 179.798 177.584 -0.005 0.000 1.164 117 A CA 2.168 54.239 52.037 0.056 0.000 0.644 117 A CB -1.123 17.947 19.000 0.116 0.000 0.805 117 A HN 0.361 nan 8.150 nan 0.000 0.449 118 T N -0.277 114.197 114.554 -0.133 0.000 2.894 118 T HA 0.058 4.406 4.350 -0.003 0.000 0.258 118 T C 1.842 176.354 174.700 -0.313 0.000 1.043 118 T CA 0.798 62.798 62.100 -0.166 0.000 1.141 118 T CB -0.258 68.568 68.868 -0.071 0.000 0.873 118 T HN 0.317 nan 8.240 nan 0.000 0.449 119 L N 0.917 121.824 121.223 -0.526 0.000 2.012 119 L HA -0.095 4.244 4.340 -0.003 0.000 0.210 119 L C 2.722 179.371 176.870 -0.370 0.000 1.073 119 L CA 1.891 56.383 54.840 -0.580 0.000 0.748 119 L CB -0.981 40.567 42.059 -0.851 0.000 0.891 119 L HN 0.401 nan 8.230 nan 0.000 0.431 120 G N -1.094 107.567 108.800 -0.232 0.000 2.421 120 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.216 120 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.216 120 G C 1.456 176.275 174.900 -0.134 0.000 1.171 120 G CA 0.682 45.693 45.100 -0.149 0.000 0.775 120 G HN 0.540 nan 8.290 nan 0.000 0.543 121 G N 0.179 108.897 108.800 -0.136 0.000 2.408 121 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.217 121 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.217 121 G C 1.677 176.366 174.900 -0.351 0.000 1.150 121 G CA 0.956 45.894 45.100 -0.271 0.000 0.776 121 G HN 0.333 nan 8.290 nan 0.000 0.542 122 E N 0.431 120.427 120.200 -0.340 0.000 2.106 122 E HA 0.008 4.356 4.350 -0.003 0.000 0.192 122 E C 2.572 179.075 176.600 -0.161 0.000 0.984 122 E CA 0.254 56.495 56.400 -0.265 0.000 0.806 122 E CB -0.192 29.391 29.700 -0.196 0.000 0.750 122 E HN 0.481 nan 8.360 nan 0.000 0.458 123 I N 0.885 121.318 120.570 -0.228 0.000 2.361 123 I HA -0.269 3.899 4.170 -0.003 0.000 0.251 123 I C 2.303 178.301 176.117 -0.198 0.000 1.133 123 I CA 0.951 62.094 61.300 -0.261 0.000 1.413 123 I CB -0.200 37.510 38.000 -0.483 0.000 1.073 123 I HN 0.002 nan 8.210 nan 0.000 0.424 124 A N 0.488 123.185 122.820 -0.206 0.000 1.897 124 A HA -0.187 4.131 4.320 -0.003 0.000 0.215 124 A C 2.195 179.520 177.584 -0.432 0.000 1.181 124 A CA 1.242 53.163 52.037 -0.195 0.000 0.620 124 A CB -0.631 18.380 19.000 0.018 0.000 0.821 124 A HN 0.375 nan 8.150 nan 0.000 0.443 125 L N -1.575 119.275 121.223 -0.622 0.000 2.056 125 L HA -0.021 4.317 4.340 -0.003 0.000 0.207 125 L C 2.088 178.527 176.870 -0.718 0.000 1.078 125 L CA 1.658 55.921 54.840 -0.963 0.000 0.749 125 L CB -0.790 40.726 42.059 -0.905 0.000 0.901 125 L HN 0.571 nan 8.230 nan 0.000 0.433 126 W N -0.444 120.683 121.300 -0.288 0.000 2.379 126 W HA -0.104 4.554 4.660 -0.003 0.000 0.307 126 W C 2.709 179.175 176.519 -0.088 0.000 1.200 126 W CA 1.256 58.492 57.345 -0.180 0.000 1.297 126 W CB -0.601 28.680 29.460 -0.298 0.000 1.140 126 W HN 0.012 nan 8.180 nan 0.000 0.507 127 S N 0.686 116.413 115.700 0.044 0.000 2.440 127 S HA -0.142 4.326 4.470 -0.003 0.000 0.238 127 S C 1.729 176.306 174.600 -0.040 0.000 1.010 127 S CA 0.901 59.118 58.200 0.029 0.000 0.972 127 S CB -0.442 62.734 63.200 -0.040 0.000 0.774 127 S HN 0.205 nan 8.310 nan 0.000 0.501 128 L N 0.665 121.793 121.223 -0.158 0.000 2.217 128 L HA -0.020 4.318 4.340 -0.003 0.000 0.211 128 L C 2.011 178.803 176.870 -0.130 0.000 1.107 128 L CA 0.595 55.314 54.840 -0.201 0.000 0.783 128 L CB -0.293 41.534 42.059 -0.387 0.000 0.919 128 L HN 0.240 nan 8.230 nan 0.000 0.442 129 V N -1.395 118.483 119.914 -0.060 0.000 2.346 129 V HA -0.165 3.953 4.120 -0.003 0.000 0.244 129 V C 2.360 178.509 176.094 0.092 0.000 1.037 129 V CA 0.964 63.282 62.300 0.031 0.000 1.029 129 V CB -0.010 31.907 31.823 0.156 0.000 0.663 129 V HN 0.139 nan 8.190 nan 0.000 0.454 130 V N -0.047 119.963 119.914 0.161 0.000 2.469 130 V HA -0.248 3.870 4.120 -0.003 0.000 0.251 130 V C 2.356 178.459 176.094 0.016 0.000 1.064 130 V CA 1.739 64.116 62.300 0.129 0.000 1.066 130 V CB -0.539 31.398 31.823 0.189 0.000 0.667 130 V HN 0.383 nan 8.190 nan 0.000 0.461 131 L N -0.032 121.182 121.223 -0.015 0.000 2.131 131 L HA 0.067 4.406 4.340 -0.003 0.000 0.206 131 L C 2.572 179.424 176.870 -0.029 0.000 1.087 131 L CA 1.945 56.748 54.840 -0.062 0.000 0.767 131 L CB -1.204 40.815 42.059 -0.068 0.000 0.917 131 L HN 0.255 nan 8.230 nan 0.000 0.441 132 A N -0.307 122.512 122.820 -0.001 0.000 1.908 132 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 132 A C 2.152 179.795 177.584 0.098 0.000 1.181 132 A CA 1.646 53.708 52.037 0.041 0.000 0.627 132 A CB -0.559 18.454 19.000 0.021 0.000 0.818 132 A HN 0.256 nan 8.150 nan 0.000 0.445 133 I N -0.133 120.492 120.570 0.090 0.000 2.094 133 I HA -0.163 4.006 4.170 -0.003 0.000 0.234 133 I C 2.472 178.698 176.117 0.181 0.000 1.063 133 I CA 1.469 62.868 61.300 0.166 0.000 1.328 133 I CB -1.595 36.504 38.000 0.165 0.000 1.058 133 I HN 0.461 nan 8.210 nan 0.000 0.400 134 E N 1.062 121.247 120.200 -0.025 0.000 2.147 134 E HA -0.300 4.048 4.350 -0.003 0.000 0.199 134 E C 2.332 178.882 176.600 -0.083 0.000 1.005 134 E CA 1.626 57.834 56.400 -0.321 0.000 0.810 134 E CB -0.025 29.200 29.700 -0.792 0.000 0.736 134 E HN 0.212 nan 8.360 nan 0.000 0.460 135 R N -0.675 119.818 120.500 -0.011 0.000 2.075 135 R HA -0.153 4.185 4.340 -0.003 0.000 0.232 135 R C 2.325 178.686 176.300 0.102 0.000 1.126 135 R CA 1.614 57.735 56.100 0.034 0.000 0.963 135 R CB -0.742 29.589 30.300 0.051 0.000 0.858 135 R HN 0.302 nan 8.270 nan 0.000 0.435 136 Y N -0.608 119.724 120.300 0.053 0.000 2.395 136 Y HA -0.018 4.531 4.550 -0.003 0.000 0.293 136 Y C 1.459 177.419 175.900 0.099 0.000 1.123 136 Y CA 0.968 59.116 58.100 0.079 0.000 1.227 136 Y CB 0.236 38.761 38.460 0.110 0.000 1.012 136 Y HN -0.141 nan 8.280 nan 0.000 0.552 137 V N 0.217 120.234 119.914 0.172 0.000 3.217 137 V HA -0.159 3.960 4.120 -0.003 0.000 0.264 137 V C 1.952 178.094 176.094 0.080 0.000 1.135 137 V CA 1.348 63.749 62.300 0.169 0.000 1.142 137 V CB -0.239 31.853 31.823 0.449 0.000 0.754 137 V HN 0.545 nan 8.190 nan 0.000 0.484 138 V N -4.500 115.426 119.914 0.021 0.000 3.455 138 V HA 0.212 4.331 4.120 -0.003 0.000 0.250 138 V C 1.775 177.838 176.094 -0.052 0.000 1.230 138 V CA 0.753 63.049 62.300 -0.006 0.000 1.105 138 V CB 0.542 32.359 31.823 -0.009 0.000 0.850 138 V HN 0.169 nan 8.190 nan 0.000 0.461 139 V N -0.270 119.594 119.914 -0.082 0.000 2.575 139 V HA 0.003 4.121 4.120 -0.003 0.000 0.242 139 V C 2.185 178.181 176.094 -0.163 0.000 1.045 139 V CA 2.007 64.247 62.300 -0.099 0.000 1.065 139 V CB 0.135 31.919 31.823 -0.065 0.000 0.717 139 V HN 0.649 nan 8.190 nan 0.000 0.467 140 C N -0.053 119.056 119.300 -0.318 0.000 2.780 140 C HA 0.251 4.709 4.460 -0.003 0.000 0.287 140 C C 1.238 176.016 174.990 -0.353 0.000 1.288 140 C CA -1.100 57.673 59.018 -0.407 0.000 1.713 140 C CB -1.470 25.796 27.740 -0.790 0.000 1.955 140 C HN 0.549 nan 8.230 nan 0.000 0.613 141 K N 2.028 122.290 120.400 -0.230 0.000 4.546 141 K HA -0.219 4.099 4.320 -0.003 0.000 0.278 141 K C -1.946 174.610 176.600 -0.072 0.000 0.746 141 K CA 0.201 56.431 56.287 -0.095 0.000 0.826 141 K CB 0.240 32.721 32.500 -0.033 0.000 1.996 141 K HN 0.301 nan 8.250 nan 0.000 0.387 142 P HA -0.031 nan 4.420 nan 0.000 0.242 142 P C -0.208 177.102 177.300 0.016 0.000 1.197 142 P CA 0.541 63.641 63.100 0.001 0.000 0.765 142 P CB 0.262 32.007 31.700 0.076 0.000 0.936 143 M N -1.828 117.795 119.600 0.038 0.000 2.705 143 M HA 0.280 4.758 4.480 -0.003 0.000 0.272 143 M C 1.463 177.796 176.300 0.055 0.000 1.172 143 M CA 0.005 55.336 55.300 0.051 0.000 0.901 143 M CB 0.515 33.197 32.600 0.135 0.000 1.516 143 M HN -0.412 nan 8.290 nan 0.000 0.530 144 S N 0.129 115.867 115.700 0.064 0.000 2.620 144 S HA 0.168 4.636 4.470 -0.003 0.000 0.234 144 S C 0.589 175.224 174.600 0.057 0.000 1.064 144 S CA 0.341 58.569 58.200 0.048 0.000 0.920 144 S CB 0.118 63.339 63.200 0.035 0.000 0.826 144 S HN 0.763 nan 8.310 nan 0.000 0.557 145 N N 0.386 119.135 118.700 0.082 0.000 2.466 145 N HA 0.160 4.899 4.740 -0.003 0.000 0.272 145 N C -0.896 174.674 175.510 0.100 0.000 1.455 145 N CA -0.402 52.688 53.050 0.066 0.000 0.875 145 N CB -0.477 38.037 38.487 0.045 0.000 1.372 145 N HN 0.264 nan 8.380 nan 0.000 0.492 146 F N 2.023 121.956 119.950 -0.028 0.000 2.410 146 F HA 0.503 5.028 4.527 -0.003 0.000 0.348 146 F C 0.225 175.986 175.800 -0.065 0.000 1.106 146 F CA -0.707 57.261 58.000 -0.053 0.000 1.163 146 F CB 0.950 39.909 39.000 -0.069 0.000 1.129 146 F HN -0.011 nan 8.300 nan 0.000 0.516 147 R N 5.669 125.634 120.500 -0.892 0.000 2.561 147 R HA 0.280 4.618 4.340 -0.003 0.000 0.297 147 R C -1.433 174.198 176.300 -1.115 0.000 0.969 147 R CA -0.881 54.788 56.100 -0.717 0.000 0.879 147 R CB 1.056 31.170 30.300 -0.310 0.000 1.178 147 R HN 0.688 nan 8.270 nan 0.000 0.445 148 F N 3.465 122.880 119.950 -0.892 0.000 2.678 148 F HA 0.212 4.737 4.527 -0.003 0.000 0.358 148 F C 1.077 176.671 175.800 -0.344 0.000 1.256 148 F CA 0.279 57.817 58.000 -0.769 0.000 1.278 148 F CB -0.006 38.773 39.000 -0.369 0.000 1.681 148 F HN 0.654 nan 8.300 nan 0.000 0.661 149 G N 2.164 110.926 108.800 -0.062 0.000 2.744 149 G HA2 -0.076 3.883 3.960 -0.003 0.000 0.257 149 G HA3 -0.076 3.883 3.960 -0.003 0.000 0.257 149 G C 0.911 175.888 174.900 0.128 0.000 1.244 149 G CA -0.380 44.784 45.100 0.107 0.000 0.916 149 G HN 0.622 nan 8.290 nan 0.000 0.564 150 E N 0.226 120.442 120.200 0.028 0.000 2.204 150 E HA -0.183 4.165 4.350 -0.003 0.000 0.195 150 E C 2.382 178.857 176.600 -0.208 0.000 0.990 150 E CA 1.143 57.442 56.400 -0.168 0.000 0.821 150 E CB 0.011 29.698 29.700 -0.020 0.000 0.750 150 E HN 0.639 nan 8.360 nan 0.000 0.477 151 N N 0.842 119.509 118.700 -0.055 0.000 2.080 151 N HA -0.214 4.524 4.740 -0.003 0.000 0.189 151 N C 1.421 176.878 175.510 -0.088 0.000 1.036 151 N CA 1.510 54.504 53.050 -0.092 0.000 0.846 151 N CB -0.708 37.706 38.487 -0.122 0.000 1.015 151 N HN 0.303 nan 8.380 nan 0.000 0.423 152 H N 0.955 119.995 119.070 -0.050 0.000 2.456 152 H HA 0.145 4.700 4.556 -0.003 0.000 0.296 152 H C 2.226 177.645 175.328 0.151 0.000 1.079 152 H CA 1.625 57.671 56.048 -0.003 0.000 1.322 152 H CB -0.206 29.405 29.762 -0.252 0.000 1.388 152 H HN 0.553 nan 8.280 nan 0.000 0.538 153 A N 0.535 123.439 122.820 0.140 0.000 1.872 153 A HA -0.082 4.237 4.320 -0.003 0.000 0.214 153 A C 2.045 179.569 177.584 -0.099 0.000 1.187 153 A CA 1.368 53.364 52.037 -0.068 0.000 0.614 153 A CB -0.451 18.193 19.000 -0.593 0.000 0.826 153 A HN 0.248 nan 8.150 nan 0.000 0.442 154 I N -0.086 120.377 120.570 -0.177 0.000 2.614 154 I HA -0.207 3.962 4.170 -0.003 0.000 0.258 154 I C 2.400 178.554 176.117 0.062 0.000 1.189 154 I CA 0.923 62.207 61.300 -0.026 0.000 1.462 154 I CB -0.323 37.660 38.000 -0.028 0.000 1.092 154 I HN 0.246 nan 8.210 nan 0.000 0.442 155 M N -0.372 119.263 119.600 0.058 0.000 2.081 155 M HA 0.022 4.500 4.480 -0.003 0.000 0.261 155 M C 2.477 178.886 176.300 0.182 0.000 1.075 155 M CA 1.754 57.107 55.300 0.089 0.000 1.133 155 M CB -1.941 30.680 32.600 0.035 0.000 1.330 155 M HN 0.298 nan 8.290 nan 0.000 0.414 156 G N -0.476 108.451 108.800 0.212 0.000 2.479 156 G HA2 -0.045 3.913 3.960 -0.003 0.000 0.220 156 G HA3 -0.045 3.913 3.960 -0.003 0.000 0.220 156 G C 1.680 176.787 174.900 0.345 0.000 1.115 156 G CA 0.718 45.990 45.100 0.287 0.000 0.757 156 G HN 0.315 nan 8.290 nan 0.000 0.560 157 V N 1.069 121.151 119.914 0.279 0.000 2.273 157 V HA 0.000 4.118 4.120 -0.003 0.000 0.242 157 V C 3.263 179.594 176.094 0.396 0.000 1.035 157 V CA 1.848 64.340 62.300 0.319 0.000 1.013 157 V CB -0.645 31.360 31.823 0.303 0.000 0.652 157 V HN 0.427 nan 8.190 nan 0.000 0.452 158 A N -0.251 122.753 122.820 0.306 0.000 1.940 158 A HA -0.288 4.030 4.320 -0.003 0.000 0.219 158 A C 2.113 179.862 177.584 0.276 0.000 1.176 158 A CA 2.272 54.469 52.037 0.267 0.000 0.631 158 A CB -0.809 18.282 19.000 0.152 0.000 0.814 158 A HN 0.598 nan 8.150 nan 0.000 0.446 159 F N 2.194 122.211 119.950 0.112 0.000 2.126 159 F HA -0.205 4.321 4.527 -0.003 0.000 0.299 159 F C 2.584 178.367 175.800 -0.027 0.000 1.096 159 F CA 2.463 60.480 58.000 0.028 0.000 1.255 159 F CB -0.829 38.190 39.000 0.031 0.000 0.997 159 F HN 0.324 nan 8.300 nan 0.000 0.479 160 T N -2.963 111.509 114.554 -0.137 0.000 2.821 160 T HA -0.253 4.096 4.350 -0.003 0.000 0.267 160 T C 1.755 176.266 174.700 -0.314 0.000 1.046 160 T CA 1.371 63.290 62.100 -0.301 0.000 1.139 160 T CB -1.258 67.591 68.868 -0.031 0.000 0.871 160 T HN 0.512 nan 8.240 nan 0.000 0.454 161 W N 0.999 122.210 121.300 -0.150 0.000 2.467 161 W HA 0.202 4.861 4.660 -0.003 0.000 0.275 161 W C 2.429 178.848 176.519 -0.166 0.000 1.239 161 W CA -0.007 57.273 57.345 -0.108 0.000 1.266 161 W CB -0.249 29.195 29.460 -0.027 0.000 1.112 161 W HN 0.093 nan 8.180 nan 0.000 0.576 162 V N -0.007 119.887 119.914 -0.033 0.000 2.488 162 V HA -0.264 3.854 4.120 -0.003 0.000 0.246 162 V C 2.111 178.044 176.094 -0.268 0.000 1.046 162 V CA 1.192 63.432 62.300 -0.099 0.000 1.053 162 V CB -0.542 31.226 31.823 -0.092 0.000 0.679 162 V HN 0.061 nan 8.190 nan 0.000 0.458 163 M N 0.300 119.518 119.600 -0.636 0.000 2.134 163 M HA 0.045 4.523 4.480 -0.003 0.000 0.262 163 M C 2.517 178.537 176.300 -0.467 0.000 1.076 163 M CA 2.037 56.812 55.300 -0.875 0.000 1.143 163 M CB -1.731 29.393 32.600 -2.459 0.000 1.346 163 M HN 0.328 nan 8.290 nan 0.000 0.421 164 A N 0.772 123.362 122.820 -0.383 0.000 1.892 164 A HA -0.162 4.157 4.320 -0.003 0.000 0.218 164 A C 2.243 179.721 177.584 -0.177 0.000 1.188 164 A CA 1.457 53.363 52.037 -0.219 0.000 0.631 164 A CB -0.880 17.946 19.000 -0.290 0.000 0.822 164 A HN 0.385 nan 8.150 nan 0.000 0.447 165 L N -0.884 120.299 121.223 -0.067 0.000 2.141 165 L HA -0.110 4.228 4.340 -0.003 0.000 0.209 165 L C 2.981 179.905 176.870 0.089 0.000 1.094 165 L CA 1.795 56.678 54.840 0.072 0.000 0.763 165 L CB -1.644 40.508 42.059 0.156 0.000 0.908 165 L HN 0.477 nan 8.230 nan 0.000 0.437 166 A N -1.624 121.224 122.820 0.047 0.000 2.024 166 A HA -0.257 4.061 4.320 -0.003 0.000 0.220 166 A C 2.519 180.268 177.584 0.276 0.000 1.164 166 A CA 1.931 54.077 52.037 0.181 0.000 0.643 166 A CB -0.784 18.352 19.000 0.226 0.000 0.806 166 A HN 0.525 nan 8.150 nan 0.000 0.451 167 C N -2.498 116.805 119.300 0.004 0.000 2.469 167 C HA 0.490 4.948 4.460 -0.003 0.000 0.309 167 C C 3.137 178.242 174.990 0.192 0.000 1.385 167 C CA 0.507 59.557 59.018 0.053 0.000 1.890 167 C CB -0.672 26.738 27.740 -0.550 0.000 2.245 167 C HN 0.673 nan 8.230 nan 0.000 0.530 168 A N 0.114 122.965 122.820 0.052 0.000 2.067 168 A HA 0.182 4.500 4.320 -0.003 0.000 0.219 168 A C 2.141 179.982 177.584 0.429 0.000 1.158 168 A CA 1.999 54.102 52.037 0.110 0.000 0.661 168 A CB -0.535 18.229 19.000 -0.394 0.000 0.801 168 A HN 0.674 nan 8.150 nan 0.000 0.452 169 A N -0.186 122.847 122.820 0.355 0.000 1.911 169 A HA 0.250 4.568 4.320 -0.003 0.000 0.212 169 A C 0.138 177.820 177.584 0.163 0.000 1.189 169 A CA 0.889 53.111 52.037 0.309 0.000 0.639 169 A CB -1.184 17.956 19.000 0.233 0.000 0.839 169 A HN 0.382 nan 8.150 nan 0.000 0.449 170 P HA -0.190 nan 4.420 nan 0.000 0.216 170 P C -1.469 175.782 177.300 -0.080 0.000 1.167 170 P CA 2.294 65.473 63.100 0.131 0.000 0.914 170 P CB -1.009 30.877 31.700 0.309 0.000 0.793 171 P HA -0.123 nan 4.420 nan 0.000 0.223 171 P C 0.986 178.151 177.300 -0.225 0.000 1.140 171 P CA 1.221 63.995 63.100 -0.543 0.000 0.783 171 P CB -0.530 30.491 31.700 -1.132 0.000 0.759 172 L N -2.035 119.155 121.223 -0.055 0.000 2.554 172 L HA 0.058 4.397 4.340 -0.003 0.000 0.225 172 L C 1.349 178.212 176.870 -0.011 0.000 1.104 172 L CA 0.342 55.184 54.840 0.003 0.000 0.866 172 L CB 0.100 42.152 42.059 -0.011 0.000 1.047 172 L HN -0.104 nan 8.230 nan 0.000 0.468 173 V N -4.168 115.748 119.914 0.003 0.000 2.988 173 V HA 0.665 4.783 4.120 -0.003 0.000 0.356 173 V C 0.871 176.987 176.094 0.037 0.000 1.380 173 V CA 0.189 62.500 62.300 0.018 0.000 1.184 173 V CB 0.054 31.895 31.823 0.030 0.000 1.204 173 V HN 0.323 nan 8.190 nan 0.000 0.530 174 G N -0.840 107.981 108.800 0.036 0.000 2.195 174 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.224 174 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.224 174 G C -0.396 174.593 174.900 0.149 0.000 0.990 174 G CA 0.043 45.182 45.100 0.065 0.000 0.639 174 G HN 0.851 nan 8.290 nan 0.000 0.514 175 W N 2.046 123.282 121.300 -0.106 0.000 2.294 175 W HA 0.689 5.347 4.660 -0.003 0.000 0.314 175 W C 0.584 176.913 176.519 -0.317 0.000 1.044 175 W CA -0.259 57.022 57.345 -0.106 0.000 1.284 175 W CB 0.493 29.947 29.460 -0.011 0.000 1.231 175 W HN 1.018 nan 8.180 nan 0.000 0.419 176 S N 3.174 118.857 115.700 -0.029 0.000 3.697 176 S HA -0.169 4.299 4.470 -0.003 0.000 0.638 176 S C -0.478 173.927 174.600 -0.325 0.000 2.176 176 S CA 1.299 59.297 58.200 -0.337 0.000 2.349 176 S CB -0.567 62.004 63.200 -1.048 0.000 0.329 176 S HN 1.062 nan 8.310 nan 0.000 1.794 177 R N -0.340 119.925 120.500 -0.392 0.000 2.709 177 R HA 0.590 4.929 4.340 -0.003 0.000 0.270 177 R C -1.994 174.102 176.300 -0.340 0.000 1.038 177 R CA -1.051 54.861 56.100 -0.313 0.000 0.872 177 R CB 0.043 30.285 30.300 -0.096 0.000 1.259 177 R HN 0.484 nan 8.270 nan 0.000 0.473 178 Y N 1.111 121.379 120.300 -0.054 0.000 2.308 178 Y HA 0.600 5.149 4.550 -0.003 0.000 0.329 178 Y C 0.408 176.323 175.900 0.025 0.000 1.111 178 Y CA -0.562 57.527 58.100 -0.017 0.000 1.179 178 Y CB 1.306 39.770 38.460 0.006 0.000 1.201 178 Y HN 0.462 nan 8.280 nan 0.000 0.483 179 I N 5.705 126.392 120.570 0.196 0.000 2.686 179 I HA 0.438 4.606 4.170 -0.003 0.000 0.295 179 I C -2.600 173.574 176.117 0.095 0.000 1.114 179 I CA -2.895 58.494 61.300 0.147 0.000 1.038 179 I CB 2.716 40.795 38.000 0.131 0.000 1.238 179 I HN 0.362 nan 8.210 nan 0.000 0.420 180 P HA 0.122 nan 4.420 nan 0.000 0.268 180 P C -1.420 175.940 177.300 0.101 0.000 1.205 180 P CA 0.194 63.316 63.100 0.037 0.000 0.771 180 P CB 0.495 32.161 31.700 -0.055 0.000 0.858 181 E N 0.555 120.893 120.200 0.230 0.000 2.320 181 E HA 0.486 4.834 4.350 -0.003 0.000 0.264 181 E C 0.839 177.612 176.600 0.289 0.000 0.923 181 E CA -0.879 55.685 56.400 0.272 0.000 0.796 181 E CB 1.425 31.389 29.700 0.440 0.000 1.262 181 E HN 0.588 nan 8.360 nan 0.000 0.428 182 G N 1.549 110.535 108.800 0.309 0.000 2.646 182 G HA2 -0.403 3.555 3.960 -0.003 0.000 0.324 182 G HA3 -0.403 3.555 3.960 -0.003 0.000 0.324 182 G C 0.740 175.727 174.900 0.146 0.000 1.195 182 G CA 0.908 46.158 45.100 0.250 0.000 0.976 182 G HN 0.572 nan 8.290 nan 0.000 0.546 183 M N 1.561 121.195 119.600 0.055 0.000 2.633 183 M HA 0.142 4.621 4.480 -0.003 0.000 0.226 183 M C 0.905 177.263 176.300 0.097 0.000 1.137 183 M CA 1.193 56.471 55.300 -0.036 0.000 1.020 183 M CB 0.035 32.409 32.600 -0.377 0.000 1.675 183 M HN 0.501 nan 8.290 nan 0.000 0.500 184 Q N -2.312 117.584 119.800 0.160 0.000 2.502 184 Q HA -0.233 4.105 4.340 -0.003 0.000 0.273 184 Q C 0.536 176.738 176.000 0.336 0.000 1.127 184 Q CA 0.741 56.674 55.803 0.217 0.000 0.952 184 Q CB -2.899 25.892 28.738 0.087 0.000 1.333 184 Q HN 0.615 nan 8.270 nan 0.000 0.494 185 C N -0.030 119.468 119.300 0.330 0.000 3.070 185 C HA 0.221 4.679 4.460 -0.003 0.000 0.280 185 C C 1.320 176.531 174.990 0.367 0.000 1.264 185 C CA 0.592 59.753 59.018 0.239 0.000 1.690 185 C CB 0.085 27.978 27.740 0.256 0.000 2.049 185 C HN 0.632 nan 8.230 nan 0.000 0.636 186 S N -1.214 114.800 115.700 0.522 0.000 2.634 186 S HA 0.733 5.202 4.470 -0.003 0.000 0.296 186 S C -0.997 173.883 174.600 0.466 0.000 1.104 186 S CA -0.533 57.911 58.200 0.406 0.000 0.920 186 S CB 1.193 64.460 63.200 0.112 0.000 1.111 186 S HN 0.278 nan 8.310 nan 0.000 0.493 187 c N 0.760 119.563 118.600 0.339 0.000 2.507 187 c HA 1.006 5.574 4.570 -0.003 0.000 0.319 187 c C 0.861 175.109 174.090 0.262 0.000 1.208 187 c CA 0.037 56.495 56.329 0.215 0.000 1.619 187 c CB 0.857 43.406 42.510 0.064 0.000 2.230 187 c HN 1.239 nan 8.230 nan 0.000 0.492 188 G N 1.724 110.722 108.800 0.331 0.000 2.788 188 G HA2 0.620 4.579 3.960 -0.003 0.000 0.293 188 G HA3 0.620 4.579 3.960 -0.003 0.000 0.293 188 G C -1.008 174.050 174.900 0.263 0.000 1.392 188 G CA -0.487 44.854 45.100 0.402 0.000 0.810 188 G HN 0.504 nan 8.290 nan 0.000 0.508 189 I N 0.948 121.545 120.570 0.045 0.000 2.836 189 I HA 0.086 4.254 4.170 -0.003 0.000 0.285 189 I C 0.080 175.819 176.117 -0.630 0.000 1.174 189 I CA -0.350 60.762 61.300 -0.312 0.000 1.405 189 I CB 1.145 39.042 38.000 -0.172 0.000 1.385 189 I HN 0.341 nan 8.210 nan 0.000 0.594 190 D N 5.002 125.200 120.400 -0.337 0.000 2.383 190 D HA 0.022 4.660 4.640 -0.003 0.000 0.245 190 D C 0.364 176.617 176.300 -0.079 0.000 1.263 190 D CA 0.142 54.078 54.000 -0.105 0.000 0.936 190 D CB 0.143 40.956 40.800 0.022 0.000 1.053 190 D HN 0.252 nan 8.370 nan 0.000 0.507 191 Y N 2.055 122.443 120.300 0.147 0.000 2.497 191 Y HA 0.039 4.587 4.550 -0.003 0.000 0.265 191 Y C 1.363 177.219 175.900 -0.074 0.000 1.111 191 Y CA -0.169 57.969 58.100 0.062 0.000 1.288 191 Y CB -0.555 37.805 38.460 -0.167 0.000 1.082 191 Y HN 0.367 nan 8.280 nan 0.000 0.536 192 Y N 0.998 121.411 120.300 0.189 0.000 2.092 192 Y HA -0.090 4.459 4.550 -0.003 0.000 0.282 192 Y C 1.688 177.510 175.900 -0.131 0.000 1.126 192 Y CA 0.974 59.047 58.100 -0.044 0.000 1.111 192 Y CB -0.946 37.428 38.460 -0.144 0.000 0.987 192 Y HN -0.042 nan 8.280 nan 0.000 0.489 193 T N -2.480 112.146 114.554 0.119 0.000 2.944 193 T HA 0.325 4.673 4.350 -0.003 0.000 0.284 193 T C -2.305 172.480 174.700 0.142 0.000 1.010 193 T CA -2.190 59.962 62.100 0.087 0.000 1.025 193 T CB 2.086 71.021 68.868 0.113 0.000 1.079 193 T HN -0.180 nan 8.240 nan 0.000 0.516 194 P HA 0.072 nan 4.420 nan 0.000 0.230 194 P C 0.413 177.832 177.300 0.199 0.000 1.168 194 P CA 0.153 63.339 63.100 0.144 0.000 0.793 194 P CB -0.327 31.420 31.700 0.078 0.000 0.851 195 H N 1.154 120.272 119.070 0.079 0.000 1.661 195 H HA -0.186 4.368 4.556 -0.003 0.000 0.319 195 H C 0.466 175.843 175.328 0.082 0.000 0.783 195 H CA 0.129 56.220 56.048 0.071 0.000 1.065 195 H CB -0.436 29.368 29.762 0.070 0.000 1.497 195 H HN 0.302 nan 8.280 nan 0.000 0.257 196 E N 2.447 122.634 120.200 -0.022 0.000 2.160 196 E HA -0.216 4.132 4.350 -0.003 0.000 0.195 196 E C 1.874 178.396 176.600 -0.131 0.000 0.991 196 E CA 0.964 57.347 56.400 -0.029 0.000 0.810 196 E CB -0.020 29.670 29.700 -0.016 0.000 0.742 196 E HN 0.707 nan 8.360 nan 0.000 0.466 197 E N 0.151 120.135 120.200 -0.360 0.000 2.448 197 E HA -0.186 4.162 4.350 -0.003 0.000 0.203 197 E C 0.907 177.348 176.600 -0.266 0.000 1.046 197 E CA 0.975 57.132 56.400 -0.406 0.000 0.871 197 E CB 0.147 29.427 29.700 -0.700 0.000 0.790 197 E HN 0.056 nan 8.360 nan 0.000 0.545 198 T N -1.030 113.442 114.554 -0.136 0.000 3.502 198 T HA 0.080 4.428 4.350 -0.003 0.000 0.310 198 T C -0.771 174.052 174.700 0.205 0.000 0.902 198 T CA 0.052 62.203 62.100 0.085 0.000 0.964 198 T CB -0.210 68.805 68.868 0.245 0.000 1.200 198 T HN 0.300 nan 8.240 nan 0.000 0.599 199 N N 2.482 121.285 118.700 0.172 0.000 2.642 199 N HA -0.154 4.584 4.740 -0.003 0.000 0.269 199 N C 0.431 176.186 175.510 0.407 0.000 1.073 199 N CA 0.446 53.664 53.050 0.281 0.000 0.748 199 N CB -0.487 38.171 38.487 0.285 0.000 0.894 199 N HN 0.325 nan 8.380 nan 0.000 0.548 200 N N 1.044 119.929 118.700 0.308 0.000 2.092 200 N HA -0.082 4.656 4.740 -0.003 0.000 0.189 200 N C 1.307 177.042 175.510 0.374 0.000 1.040 200 N CA 0.987 54.214 53.050 0.295 0.000 0.845 200 N CB -0.074 38.572 38.487 0.264 0.000 1.017 200 N HN 0.441 nan 8.380 nan 0.000 0.426 201 E N 0.907 121.355 120.200 0.412 0.000 2.169 201 E HA -0.196 4.152 4.350 -0.003 0.000 0.202 201 E C 1.950 178.816 176.600 0.443 0.000 1.016 201 E CA 1.593 58.314 56.400 0.535 0.000 0.817 201 E CB -0.384 29.544 29.700 0.381 0.000 0.736 201 E HN 0.507 nan 8.360 nan 0.000 0.462 202 S N 0.607 116.563 115.700 0.427 0.000 2.357 202 S HA -0.132 4.336 4.470 -0.003 0.000 0.221 202 S C 2.009 176.881 174.600 0.453 0.000 1.031 202 S CA 0.744 59.221 58.200 0.462 0.000 0.982 202 S CB -0.832 62.684 63.200 0.525 0.000 0.853 202 S HN 0.268 nan 8.310 nan 0.000 0.458 203 F N 2.700 122.777 119.950 0.212 0.000 2.161 203 F HA -0.060 4.465 4.527 -0.003 0.000 0.300 203 F C 2.138 177.871 175.800 -0.110 0.000 1.089 203 F CA 1.188 58.931 58.000 -0.428 0.000 1.282 203 F CB -0.301 38.105 39.000 -0.991 0.000 1.010 203 F HN 0.054 nan 8.300 nan 0.000 0.485 204 V N 0.633 120.603 119.914 0.093 0.000 2.427 204 V HA -0.288 3.830 4.120 -0.003 0.000 0.248 204 V C 2.271 178.334 176.094 -0.051 0.000 1.051 204 V CA 1.926 64.187 62.300 -0.066 0.000 1.048 204 V CB -0.508 31.046 31.823 -0.449 0.000 0.666 204 V HN 0.364 nan 8.190 nan 0.000 0.456 205 I N -0.925 119.667 120.570 0.037 0.000 2.617 205 I HA -0.192 3.976 4.170 -0.003 0.000 0.256 205 I C 2.378 178.572 176.117 0.128 0.000 1.167 205 I CA 1.400 62.788 61.300 0.148 0.000 1.469 205 I CB -0.392 37.737 38.000 0.214 0.000 1.098 205 I HN 0.425 nan 8.210 nan 0.000 0.436 206 Y N 1.448 121.694 120.300 -0.090 0.000 2.200 206 Y HA -0.220 4.328 4.550 -0.003 0.000 0.290 206 Y C 2.451 178.202 175.900 -0.248 0.000 1.137 206 Y CA 1.605 59.602 58.100 -0.171 0.000 1.163 206 Y CB -0.151 38.106 38.460 -0.338 0.000 0.988 206 Y HN 0.044 nan 8.280 nan 0.000 0.518 207 M N -1.516 117.736 119.600 -0.580 0.000 2.288 207 M HA -0.068 4.410 4.480 -0.003 0.000 0.266 207 M C 1.000 177.102 176.300 -0.331 0.000 1.072 207 M CA 1.498 56.431 55.300 -0.611 0.000 1.132 207 M CB -0.187 32.072 32.600 -0.568 0.000 1.386 207 M HN 0.319 nan 8.290 nan 0.000 0.432 208 F N -0.532 119.352 119.950 -0.110 0.000 2.710 208 F HA -0.003 4.522 4.527 -0.003 0.000 0.298 208 F C 1.773 177.607 175.800 0.057 0.000 1.137 208 F CA 0.487 58.506 58.000 0.032 0.000 1.444 208 F CB -0.083 38.924 39.000 0.011 0.000 1.111 208 F HN -0.056 nan 8.300 nan 0.000 0.580 209 V N -1.952 118.024 119.914 0.104 0.000 2.599 209 V HA -0.076 4.042 4.120 -0.003 0.000 0.237 209 V C 2.047 178.101 176.094 -0.066 0.000 1.081 209 V CA 0.829 63.150 62.300 0.035 0.000 1.107 209 V CB -0.410 31.438 31.823 0.041 0.000 0.808 209 V HN -0.044 nan 8.190 nan 0.000 0.486 210 V N 0.172 119.960 119.914 -0.210 0.000 2.270 210 V HA -0.177 3.942 4.120 -0.003 0.000 0.245 210 V C 1.767 177.671 176.094 -0.317 0.000 1.043 210 V CA 1.700 63.801 62.300 -0.332 0.000 1.014 210 V CB -0.752 30.662 31.823 -0.682 0.000 0.645 210 V HN 0.618 nan 8.190 nan 0.000 0.447 211 H N -2.153 116.823 119.070 -0.157 0.000 2.640 211 H HA 0.278 4.832 4.556 -0.003 0.000 0.312 211 H C 0.609 175.882 175.328 -0.092 0.000 1.110 211 H CA 0.184 56.164 56.048 -0.113 0.000 1.098 211 H CB 0.496 30.162 29.762 -0.160 0.000 1.485 211 H HN 0.501 nan 8.280 nan 0.000 0.526 212 F N -0.543 119.300 119.950 -0.178 0.000 1.782 212 F HA 0.059 4.584 4.527 -0.003 0.000 0.237 212 F C 1.228 176.989 175.800 -0.065 0.000 1.253 212 F CA -0.166 57.764 58.000 -0.117 0.000 1.292 212 F CB -0.497 38.480 39.000 -0.038 0.000 1.978 212 F HN -0.062 nan 8.300 nan 0.000 0.170 213 I N 1.921 122.371 120.570 -0.200 0.000 2.208 213 I HA -0.287 3.881 4.170 -0.003 0.000 0.245 213 I C 2.163 178.154 176.117 -0.210 0.000 1.097 213 I CA 2.011 63.125 61.300 -0.309 0.000 1.363 213 I CB -0.449 37.482 38.000 -0.115 0.000 1.051 213 I HN 0.268 nan 8.210 nan 0.000 0.413 214 I N 0.741 121.231 120.570 -0.134 0.000 2.090 214 I HA -0.189 3.979 4.170 -0.003 0.000 0.236 214 I C -0.269 175.772 176.117 -0.126 0.000 1.064 214 I CA 1.672 62.917 61.300 -0.092 0.000 1.324 214 I CB -1.864 36.118 38.000 -0.031 0.000 1.044 214 I HN 0.095 nan 8.210 nan 0.000 0.399 215 P HA -0.201 nan 4.420 nan 0.000 0.217 215 P C 1.820 178.985 177.300 -0.225 0.000 1.151 215 P CA 1.369 64.279 63.100 -0.317 0.000 0.849 215 P CB 0.006 31.274 31.700 -0.720 0.000 0.787 216 L N -1.504 119.592 121.223 -0.210 0.000 2.141 216 L HA -0.108 4.230 4.340 -0.003 0.000 0.209 216 L C 2.293 179.277 176.870 0.190 0.000 1.094 216 L CA 1.601 56.412 54.840 -0.048 0.000 0.763 216 L CB -1.270 40.733 42.059 -0.094 0.000 0.908 216 L HN 0.061 nan 8.230 nan 0.000 0.437 217 I N -1.249 119.360 120.570 0.064 0.000 2.163 217 I HA -0.269 3.900 4.170 -0.003 0.000 0.240 217 I C 2.497 178.714 176.117 0.167 0.000 1.081 217 I CA 0.773 62.145 61.300 0.121 0.000 1.353 217 I CB -0.252 37.762 38.000 0.025 0.000 1.054 217 I HN -0.018 nan 8.210 nan 0.000 0.407 218 V N 1.525 121.468 119.914 0.048 0.000 2.215 218 V HA -0.351 3.767 4.120 -0.003 0.000 0.249 218 V C 2.343 178.496 176.094 0.098 0.000 1.054 218 V CA 2.366 64.678 62.300 0.020 0.000 1.012 218 V CB -0.515 31.290 31.823 -0.030 0.000 0.639 218 V HN 0.316 nan 8.190 nan 0.000 0.448 219 I N -1.139 119.433 120.570 0.003 0.000 2.145 219 I HA -0.319 3.849 4.170 -0.003 0.000 0.244 219 I C 2.340 178.443 176.117 -0.024 0.000 1.075 219 I CA 2.028 63.285 61.300 -0.072 0.000 1.332 219 I CB -0.481 37.365 38.000 -0.256 0.000 1.033 219 I HN 0.224 nan 8.210 nan 0.000 0.410 220 F N -0.016 119.978 119.950 0.072 0.000 2.171 220 F HA -0.223 4.302 4.527 -0.003 0.000 0.300 220 F C 2.251 178.168 175.800 0.195 0.000 1.090 220 F CA 1.509 59.574 58.000 0.109 0.000 1.293 220 F CB -0.727 38.300 39.000 0.045 0.000 1.013 220 F HN -0.003 nan 8.300 nan 0.000 0.486 221 F N 0.334 120.412 119.950 0.212 0.000 2.031 221 F HA -0.279 4.246 4.527 -0.003 0.000 0.295 221 F C 2.745 178.591 175.800 0.076 0.000 1.133 221 F CA 1.689 59.755 58.000 0.111 0.000 1.188 221 F CB -1.250 37.768 39.000 0.030 0.000 0.974 221 F HN 0.088 nan 8.300 nan 0.000 0.473 222 C N 0.335 119.923 119.300 0.480 0.000 2.401 222 C HA -0.258 4.200 4.460 -0.003 0.000 0.286 222 C C 2.679 177.781 174.990 0.187 0.000 1.332 222 C CA 1.270 60.454 59.018 0.278 0.000 1.795 222 C CB -2.258 25.597 27.740 0.191 0.000 1.922 222 C HN 0.671 nan 8.230 nan 0.000 0.520 223 Y N 1.429 121.771 120.300 0.070 0.000 2.457 223 Y HA 0.191 4.740 4.550 -0.003 0.000 0.292 223 Y C 2.194 178.113 175.900 0.031 0.000 1.125 223 Y CA 1.491 59.617 58.100 0.044 0.000 1.254 223 Y CB -0.651 37.824 38.460 0.024 0.000 1.012 223 Y HN 0.269 nan 8.280 nan 0.000 0.555 224 G N -0.182 108.561 108.800 -0.095 0.000 2.430 224 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.216 224 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.216 224 G C 1.364 176.135 174.900 -0.215 0.000 1.146 224 G CA 0.413 45.382 45.100 -0.219 0.000 0.793 224 G HN 0.295 nan 8.290 nan 0.000 0.537 225 Q N 0.185 119.897 119.800 -0.146 0.000 1.993 225 Q HA -0.005 4.333 4.340 -0.003 0.000 0.202 225 Q C 1.787 177.819 176.000 0.053 0.000 0.984 225 Q CA 0.748 56.578 55.803 0.045 0.000 0.837 225 Q CB -0.694 28.249 28.738 0.342 0.000 0.902 225 Q HN 0.386 nan 8.270 nan 0.000 0.423 226 L N 1.090 122.325 121.223 0.019 0.000 2.873 226 L HA 0.017 4.355 4.340 -0.003 0.000 0.252 226 L C 1.538 178.304 176.870 -0.174 0.000 1.266 226 L CA 0.354 55.167 54.840 -0.045 0.000 1.111 226 L CB -0.515 41.541 42.059 -0.005 0.000 1.440 226 L HN -0.030 nan 8.230 nan 0.000 0.427 227 V N -1.041 118.772 119.914 -0.168 0.000 2.672 227 V HA -0.088 4.031 4.120 -0.003 0.000 0.242 227 V C 1.860 177.948 176.094 -0.011 0.000 1.059 227 V CA 0.882 63.071 62.300 -0.185 0.000 1.081 227 V CB 0.151 31.860 31.823 -0.190 0.000 0.752 227 V HN 0.481 nan 8.190 nan 0.000 0.472 228 F N 1.637 121.528 119.950 -0.099 0.000 2.187 228 F HA 0.052 4.577 4.527 -0.003 0.000 0.295 228 F C 1.827 177.597 175.800 -0.051 0.000 1.091 228 F CA 1.623 59.587 58.000 -0.062 0.000 1.308 228 F CB -0.832 38.139 39.000 -0.047 0.000 1.030 228 F HN 0.302 nan 8.300 nan 0.000 0.487 229 T N -0.008 114.409 114.554 -0.228 0.000 5.193 229 T HA 0.038 4.386 4.350 -0.003 0.000 0.380 229 T C 0.553 175.121 174.700 -0.219 0.000 1.047 229 T CA 0.021 61.934 62.100 -0.312 0.000 0.901 229 T CB -0.797 67.974 68.868 -0.162 0.000 1.613 229 T HN 0.012 nan 8.240 nan 0.000 0.435 230 V N 2.601 122.429 119.914 -0.143 0.000 2.539 230 V HA 0.138 4.256 4.120 -0.003 0.000 0.300 230 V C -0.092 175.958 176.094 -0.073 0.000 1.019 230 V CA 0.413 62.656 62.300 -0.096 0.000 1.160 230 V CB -0.917 30.870 31.823 -0.060 0.000 0.901 230 V HN 0.747 nan 8.190 nan 0.000 0.481 231 K N 4.795 125.161 120.400 -0.057 0.000 2.209 231 K HA 0.550 4.868 4.320 -0.003 0.000 0.252 231 K C 1.050 177.657 176.600 0.012 0.000 1.062 231 K CA -0.746 55.526 56.287 -0.025 0.000 1.003 231 K CB 0.569 33.056 32.500 -0.023 0.000 1.495 231 K HN 0.445 nan 8.250 nan 0.000 0.641 232 E N 0.752 120.974 120.200 0.036 0.000 2.047 232 E HA -0.067 4.281 4.350 -0.003 0.000 0.191 232 E C 0.340 176.955 176.600 0.026 0.000 0.987 232 E CA 0.705 57.133 56.400 0.046 0.000 0.799 232 E CB -0.190 29.546 29.700 0.060 0.000 0.752 232 E HN 0.569 nan 8.360 nan 0.000 0.449 233 A N 1.557 124.387 122.820 0.016 0.000 2.524 233 A HA 0.244 4.563 4.320 -0.003 0.000 0.271 233 A C 0.022 177.605 177.584 -0.001 0.000 1.097 233 A CA 0.842 52.883 52.037 0.008 0.000 0.791 233 A CB -0.330 18.672 19.000 0.002 0.000 1.028 233 A HN 0.160 nan 8.150 nan 0.000 0.518 234 A N 3.272 126.095 122.820 0.004 0.000 2.522 234 A HA 0.695 5.013 4.320 -0.003 0.000 0.285 234 A C 0.488 178.074 177.584 0.003 0.000 1.198 234 A CA 0.107 52.145 52.037 0.001 0.000 0.742 234 A CB 0.234 19.237 19.000 0.007 0.000 1.176 234 A HN 2.009 nan 8.150 nan 0.000 0.444 235 A N 2.107 124.926 122.820 -0.001 0.000 2.251 235 A HA 0.499 4.818 4.320 -0.003 0.000 0.277 235 A C 0.943 178.528 177.584 0.003 0.000 1.313 235 A CA 0.454 52.491 52.037 0.001 0.000 0.813 235 A CB -0.221 18.777 19.000 -0.002 0.000 1.210 235 A HN 1.095 nan 8.150 nan 0.000 0.509 236 Q N -1.238 118.563 119.800 0.002 0.000 2.527 236 Q HA 0.369 4.708 4.340 -0.003 0.000 0.189 236 Q C -0.692 175.309 176.000 0.002 0.000 1.116 236 Q CA -0.182 55.623 55.803 0.003 0.000 1.169 236 Q CB -0.646 28.094 28.738 0.003 0.000 1.211 236 Q HN 0.514 nan 8.270 nan 0.000 0.649 237 Q N 1.160 120.961 119.800 0.003 0.000 3.178 237 Q HA -0.130 4.208 4.340 -0.003 0.000 0.340 237 Q C -0.859 175.141 176.000 -0.000 0.000 1.183 237 Q CA 1.666 57.470 55.803 0.002 0.000 1.188 237 Q CB -1.032 27.707 28.738 0.002 0.000 1.043 237 Q HN 0.535 nan 8.270 nan 0.000 0.438 238 Q N 0.291 120.091 119.800 -0.001 0.000 2.664 238 Q HA -0.177 4.161 4.340 -0.003 0.000 0.056 238 Q C -0.821 175.175 176.000 -0.007 0.000 1.475 238 Q CA 0.532 56.332 55.803 -0.005 0.000 0.427 238 Q CB -0.558 28.177 28.738 -0.005 0.000 3.363 238 Q HN 0.546 nan 8.270 nan 0.000 0.344 239 E N -0.060 120.133 120.200 -0.012 0.000 2.642 239 E HA 0.294 4.642 4.350 -0.003 0.000 0.206 239 E C -0.379 176.208 176.600 -0.022 0.000 0.939 239 E CA 0.742 57.131 56.400 -0.017 0.000 1.372 239 E CB 1.024 30.711 29.700 -0.021 0.000 1.334 239 E HN 0.517 nan 8.360 nan 0.000 0.709 240 S N -0.670 115.018 115.700 -0.020 0.000 4.266 240 S HA 0.539 5.007 4.470 -0.003 0.000 0.082 240 S C -1.357 173.232 174.600 -0.017 0.000 0.850 240 S CA 0.296 58.483 58.200 -0.021 0.000 0.971 240 S CB -0.607 62.574 63.200 -0.031 0.000 0.764 240 S HN 0.814 nan 8.310 nan 0.000 0.752 241 A N -0.517 122.295 122.820 -0.013 0.000 2.078 241 A HA 0.290 4.608 4.320 -0.003 0.000 0.568 241 A C 0.582 178.162 177.584 -0.008 0.000 0.224 241 A CA 0.103 52.134 52.037 -0.010 0.000 0.259 241 A CB -1.265 17.728 19.000 -0.011 0.000 3.233 241 A HN 0.371 nan 8.150 nan 0.000 0.482 242 T N 1.322 115.873 114.554 -0.005 0.000 2.946 242 T HA -0.119 4.229 4.350 -0.003 0.000 0.271 242 T C 1.978 176.677 174.700 -0.001 0.000 1.104 242 T CA 2.388 64.487 62.100 -0.002 0.000 1.114 242 T CB -0.150 68.718 68.868 0.001 0.000 0.867 242 T HN 1.158 nan 8.240 nan 0.000 0.513 243 T N 0.964 115.516 114.554 -0.003 0.000 2.821 243 T HA -0.110 4.238 4.350 -0.003 0.000 0.267 243 T C 2.003 176.699 174.700 -0.007 0.000 1.046 243 T CA 1.115 63.214 62.100 -0.003 0.000 1.139 243 T CB -0.226 68.639 68.868 -0.004 0.000 0.871 243 T HN 0.344 nan 8.240 nan 0.000 0.454 244 Q N 0.022 119.815 119.800 -0.012 0.000 2.311 244 Q HA -0.014 4.324 4.340 -0.003 0.000 0.203 244 Q C 1.919 177.908 176.000 -0.017 0.000 0.954 244 Q CA 1.247 57.039 55.803 -0.019 0.000 0.885 244 Q CB -0.066 28.657 28.738 -0.026 0.000 0.963 244 Q HN 0.344 nan 8.270 nan 0.000 0.471 245 K N -0.386 120.008 120.400 -0.010 0.000 2.379 245 K HA 0.210 4.528 4.320 -0.003 0.000 0.194 245 K C 1.347 177.948 176.600 0.002 0.000 1.031 245 K CA 0.788 57.071 56.287 -0.006 0.000 1.037 245 K CB 0.090 32.587 32.500 -0.005 0.000 0.824 245 K HN 0.161 nan 8.250 nan 0.000 0.516 246 A N 0.129 122.952 122.820 0.004 0.000 2.195 246 A HA 0.104 4.422 4.320 -0.003 0.000 0.210 246 A C 1.505 179.097 177.584 0.014 0.000 1.165 246 A CA 0.471 52.515 52.037 0.012 0.000 0.806 246 A CB -0.092 18.916 19.000 0.013 0.000 0.847 246 A HN 0.158 nan 8.150 nan 0.000 0.482 247 E N 0.647 120.850 120.200 0.005 0.000 2.190 247 E HA -0.019 4.329 4.350 -0.003 0.000 0.191 247 E C 1.375 177.979 176.600 0.005 0.000 0.978 247 E CA 0.604 57.006 56.400 0.003 0.000 0.839 247 E CB -0.161 29.534 29.700 -0.008 0.000 0.787 247 E HN 0.592 nan 8.360 nan 0.000 0.473 248 K N 0.955 121.356 120.400 0.002 0.000 2.442 248 K HA -0.159 4.159 4.320 -0.003 0.000 0.198 248 K C 1.805 178.417 176.600 0.019 0.000 1.044 248 K CA 1.138 57.428 56.287 0.005 0.000 0.948 248 K CB 0.028 32.526 32.500 -0.002 0.000 0.762 248 K HN 0.241 nan 8.250 nan 0.000 0.472 249 E N 0.241 120.455 120.200 0.023 0.000 2.340 249 E HA -0.042 4.306 4.350 -0.003 0.000 0.194 249 E C 1.625 178.251 176.600 0.043 0.000 0.996 249 E CA 0.276 56.697 56.400 0.035 0.000 0.869 249 E CB 0.006 29.728 29.700 0.037 0.000 0.835 249 E HN -0.086 nan 8.360 nan 0.000 0.493 250 V N 1.147 121.083 119.914 0.036 0.000 2.591 250 V HA -0.154 3.965 4.120 -0.003 0.000 0.249 250 V C 2.161 178.271 176.094 0.026 0.000 1.053 250 V CA 1.925 64.246 62.300 0.035 0.000 1.068 250 V CB -0.394 31.442 31.823 0.021 0.000 0.689 250 V HN 0.400 nan 8.190 nan 0.000 0.462 251 T N 0.298 114.868 114.554 0.026 0.000 2.746 251 T HA -0.179 4.169 4.350 -0.003 0.000 0.267 251 T C 2.034 176.764 174.700 0.050 0.000 1.039 251 T CA 1.505 63.626 62.100 0.035 0.000 1.142 251 T CB -0.209 68.680 68.868 0.035 0.000 0.866 251 T HN 0.470 nan 8.240 nan 0.000 0.444 252 R N 0.541 121.071 120.500 0.051 0.000 2.115 252 R HA 0.135 4.473 4.340 -0.003 0.000 0.230 252 R C 2.479 178.810 176.300 0.052 0.000 1.111 252 R CA 1.048 57.182 56.100 0.057 0.000 0.976 252 R CB -0.375 29.956 30.300 0.053 0.000 0.870 252 R HN 0.390 nan 8.270 nan 0.000 0.445 253 M N 0.700 120.331 119.600 0.051 0.000 2.099 253 M HA -0.128 4.350 4.480 -0.003 0.000 0.262 253 M C 1.921 178.241 176.300 0.034 0.000 1.067 253 M CA 1.557 56.890 55.300 0.054 0.000 1.124 253 M CB 0.067 32.705 32.600 0.065 0.000 1.353 253 M HN -0.037 nan 8.290 nan 0.000 0.410 254 V N 0.931 120.854 119.914 0.016 0.000 2.469 254 V HA -0.300 3.818 4.120 -0.003 0.000 0.251 254 V C 2.305 178.396 176.094 -0.004 0.000 1.064 254 V CA 1.845 64.142 62.300 -0.004 0.000 1.066 254 V CB -0.680 31.138 31.823 -0.007 0.000 0.667 254 V HN 0.542 nan 8.190 nan 0.000 0.461 255 I N -0.956 119.623 120.570 0.014 0.000 2.286 255 I HA -0.167 4.001 4.170 -0.003 0.000 0.245 255 I C 2.295 178.402 176.117 -0.016 0.000 1.104 255 I CA 1.039 62.331 61.300 -0.014 0.000 1.397 255 I CB -0.224 37.792 38.000 0.027 0.000 1.072 255 I HN 0.216 nan 8.210 nan 0.000 0.417 256 I N 0.610 121.192 120.570 0.020 0.000 2.226 256 I HA -0.297 3.871 4.170 -0.003 0.000 0.245 256 I C 2.580 178.730 176.117 0.055 0.000 1.100 256 I CA 1.857 63.178 61.300 0.035 0.000 1.374 256 I CB -0.849 37.184 38.000 0.055 0.000 1.057 256 I HN 0.260 nan 8.210 nan 0.000 0.413 257 M N -0.465 119.177 119.600 0.070 0.000 2.149 257 M HA -0.191 4.287 4.480 -0.003 0.000 0.261 257 M C 2.290 178.669 176.300 0.132 0.000 1.064 257 M CA 1.356 56.735 55.300 0.132 0.000 1.102 257 M CB -0.399 32.245 32.600 0.073 0.000 1.369 257 M HN 0.024 nan 8.290 nan 0.000 0.408 258 V N 0.539 120.471 119.914 0.031 0.000 2.358 258 V HA -0.236 3.882 4.120 -0.003 0.000 0.246 258 V C 2.318 178.449 176.094 0.062 0.000 1.047 258 V CA 1.253 63.550 62.300 -0.005 0.000 1.035 258 V CB -0.628 31.100 31.823 -0.159 0.000 0.658 258 V HN 0.378 nan 8.190 nan 0.000 0.452 259 I N 1.045 121.626 120.570 0.018 0.000 2.142 259 I HA -0.232 3.936 4.170 -0.003 0.000 0.240 259 I C 2.823 178.955 176.117 0.024 0.000 1.078 259 I CA 2.046 63.361 61.300 0.024 0.000 1.343 259 I CB -1.899 36.102 38.000 0.003 0.000 1.046 259 I HN 0.308 nan 8.210 nan 0.000 0.405 260 A N 0.972 123.776 122.820 -0.027 0.000 1.927 260 A HA -0.291 4.027 4.320 -0.003 0.000 0.220 260 A C 2.346 179.761 177.584 -0.281 0.000 1.185 260 A CA 1.992 53.874 52.037 -0.257 0.000 0.639 260 A CB -1.247 17.538 19.000 -0.357 0.000 0.820 260 A HN 0.436 nan 8.150 nan 0.000 0.451 261 F N 0.399 120.309 119.950 -0.067 0.000 2.102 261 F HA -0.116 4.409 4.527 -0.003 0.000 0.298 261 F C 1.959 177.906 175.800 0.246 0.000 1.105 261 F CA 1.778 59.889 58.000 0.185 0.000 1.239 261 F CB -0.240 38.878 39.000 0.198 0.000 0.991 261 F HN 0.146 nan 8.300 nan 0.000 0.474 262 L N 0.093 121.485 121.223 0.281 0.000 2.046 262 L HA -0.244 4.095 4.340 -0.003 0.000 0.208 262 L C 2.433 179.362 176.870 0.098 0.000 1.077 262 L CA 1.419 56.395 54.840 0.228 0.000 0.747 262 L CB -0.751 41.453 42.059 0.242 0.000 0.896 262 L HN 0.193 nan 8.230 nan 0.000 0.432 263 I N -1.266 119.329 120.570 0.043 0.000 2.454 263 I HA -0.317 3.851 4.170 -0.003 0.000 0.254 263 I C 2.487 178.647 176.117 0.071 0.000 1.156 263 I CA 0.781 62.113 61.300 0.053 0.000 1.433 263 I CB -0.326 37.695 38.000 0.036 0.000 1.082 263 I HN 0.391 nan 8.210 nan 0.000 0.432 264 C N -0.553 118.647 119.300 -0.167 0.000 2.512 264 C HA -0.047 4.411 4.460 -0.003 0.000 0.276 264 C C 2.092 176.602 174.990 -0.800 0.000 1.368 264 C CA 0.226 58.939 59.018 -0.507 0.000 1.755 264 C CB -0.830 26.536 27.740 -0.624 0.000 2.008 264 C HN 0.672 nan 8.230 nan 0.000 0.511 265 W N -1.883 119.251 121.300 -0.276 0.000 2.873 265 W HA 0.305 4.963 4.660 -0.003 0.000 0.282 265 W C 1.747 178.265 176.519 -0.000 0.000 1.118 265 W CA -0.308 56.914 57.345 -0.205 0.000 1.480 265 W CB -0.522 28.638 29.460 -0.501 0.000 0.954 265 W HN -0.042 nan 8.180 nan 0.000 0.591 266 L N 2.071 123.424 121.223 0.216 0.000 2.017 266 L HA -0.115 4.223 4.340 -0.003 0.000 0.208 266 L C -0.126 176.826 176.870 0.136 0.000 1.073 266 L CA 2.032 57.010 54.840 0.230 0.000 0.745 266 L CB -2.261 39.927 42.059 0.214 0.000 0.894 266 L HN -0.195 nan 8.230 nan 0.000 0.432 267 P HA -0.271 nan 4.420 nan 0.000 0.215 267 P C 1.618 178.929 177.300 0.018 0.000 1.153 267 P CA 1.724 64.842 63.100 0.029 0.000 0.853 267 P CB -0.185 31.521 31.700 0.010 0.000 0.788 268 Y N 1.351 121.613 120.300 -0.063 0.000 2.109 268 Y HA -0.064 4.484 4.550 -0.003 0.000 0.285 268 Y C 2.712 178.595 175.900 -0.028 0.000 1.131 268 Y CA 2.109 60.169 58.100 -0.067 0.000 1.121 268 Y CB -1.196 37.206 38.460 -0.097 0.000 0.987 268 Y HN -0.067 nan 8.280 nan 0.000 0.495 269 A N 0.416 123.341 122.820 0.175 0.000 1.958 269 A HA -0.227 4.091 4.320 -0.003 0.000 0.221 269 A C 2.420 180.005 177.584 0.002 0.000 1.178 269 A CA 2.077 54.137 52.037 0.038 0.000 0.642 269 A CB -1.831 17.074 19.000 -0.158 0.000 0.816 269 A HN 0.677 nan 8.150 nan 0.000 0.453 270 G N -0.818 107.981 108.800 -0.002 0.000 2.414 270 G HA2 -0.084 3.874 3.960 -0.003 0.000 0.215 270 G HA3 -0.084 3.874 3.960 -0.003 0.000 0.215 270 G C 1.525 176.401 174.900 -0.040 0.000 1.188 270 G CA 1.198 46.312 45.100 0.024 0.000 0.783 270 G HN 0.337 nan 8.290 nan 0.000 0.537 271 V N 1.718 121.490 119.914 -0.236 0.000 2.295 271 V HA -0.138 3.980 4.120 -0.003 0.000 0.246 271 V C 3.365 179.223 176.094 -0.393 0.000 1.049 271 V CA 2.034 64.087 62.300 -0.413 0.000 1.024 271 V CB -0.965 30.444 31.823 -0.691 0.000 0.648 271 V HN 0.478 nan 8.190 nan 0.000 0.447 272 A N -0.540 121.911 122.820 -0.615 0.000 1.917 272 A HA -0.289 4.029 4.320 -0.003 0.000 0.219 272 A C 2.128 179.399 177.584 -0.522 0.000 1.182 272 A CA 2.363 53.845 52.037 -0.925 0.000 0.633 272 A CB -0.735 17.522 19.000 -1.238 0.000 0.819 272 A HN 0.534 nan 8.150 nan 0.000 0.448 273 F N -1.441 118.313 119.950 -0.327 0.000 2.234 273 F HA -0.038 4.487 4.527 -0.003 0.000 0.296 273 F C 2.058 177.791 175.800 -0.112 0.000 1.089 273 F CA 1.183 58.979 58.000 -0.339 0.000 1.343 273 F CB -0.513 38.124 39.000 -0.605 0.000 1.040 273 F HN 0.386 nan 8.300 nan 0.000 0.498 274 Y N 0.791 121.022 120.300 -0.115 0.000 2.128 274 Y HA -0.255 4.294 4.550 -0.003 0.000 0.284 274 Y C 2.132 177.996 175.900 -0.059 0.000 1.154 274 Y CA 2.223 60.301 58.100 -0.037 0.000 1.149 274 Y CB -0.611 37.885 38.460 0.060 0.000 0.976 274 Y HN 0.096 nan 8.280 nan 0.000 0.505 275 I N -0.808 119.735 120.570 -0.044 0.000 2.454 275 I HA -0.272 3.896 4.170 -0.003 0.000 0.254 275 I C 2.033 178.024 176.117 -0.210 0.000 1.156 275 I CA 1.210 62.394 61.300 -0.194 0.000 1.433 275 I CB -0.426 37.349 38.000 -0.375 0.000 1.082 275 I HN 0.276 nan 8.210 nan 0.000 0.432 276 F N 1.629 121.351 119.950 -0.379 0.000 2.325 276 F HA -0.147 4.378 4.527 -0.003 0.000 0.299 276 F C 2.456 178.012 175.800 -0.407 0.000 1.090 276 F CA 1.578 59.392 58.000 -0.310 0.000 1.392 276 F CB -0.225 38.621 39.000 -0.256 0.000 1.053 276 F HN 0.051 nan 8.300 nan 0.000 0.521 277 T N -3.675 110.488 114.554 -0.652 0.000 3.122 277 T HA 0.154 4.502 4.350 -0.003 0.000 0.250 277 T C -0.042 174.129 174.700 -0.881 0.000 1.067 277 T CA 0.278 61.907 62.100 -0.785 0.000 0.966 277 T CB -0.667 67.703 68.868 -0.830 0.000 1.002 277 T HN 0.432 nan 8.240 nan 0.000 0.542 278 H N 0.804 119.586 119.070 -0.480 0.000 3.237 278 H HA 0.287 4.841 4.556 -0.003 0.000 0.224 278 H C -0.554 174.696 175.328 -0.130 0.000 1.370 278 H CA -0.777 55.065 56.048 -0.344 0.000 1.112 278 H CB 0.201 29.634 29.762 -0.548 0.000 2.482 278 H HN 0.388 nan 8.280 nan 0.000 0.561 279 Q N 0.251 120.004 119.800 -0.078 0.000 2.330 279 Q HA 0.287 4.626 4.340 -0.003 0.000 0.279 279 Q C 0.986 177.048 176.000 0.105 0.000 1.024 279 Q CA 0.910 56.721 55.803 0.013 0.000 0.900 279 Q CB 1.000 29.665 28.738 -0.121 0.000 1.221 279 Q HN 0.717 nan 8.270 nan 0.000 0.396 280 G N 1.478 110.407 108.800 0.215 0.000 2.253 280 G HA2 -0.357 3.602 3.960 -0.003 0.000 0.251 280 G HA3 -0.357 3.602 3.960 -0.003 0.000 0.251 280 G C 0.459 175.461 174.900 0.171 0.000 0.998 280 G CA 0.271 45.496 45.100 0.210 0.000 0.621 280 G HN 0.814 nan 8.290 nan 0.000 0.524 281 S N -0.162 115.678 115.700 0.233 0.000 2.641 281 S HA 0.412 4.880 4.470 -0.003 0.000 0.251 281 S C 0.047 174.687 174.600 0.067 0.000 1.332 281 S CA 0.582 58.890 58.200 0.180 0.000 0.968 281 S CB 1.040 64.392 63.200 0.254 0.000 0.987 281 S HN 0.272 nan 8.310 nan 0.000 0.587 282 D N 0.939 121.366 120.400 0.045 0.000 2.518 282 D HA 0.435 5.073 4.640 -0.003 0.000 0.230 282 D C -0.922 175.354 176.300 -0.041 0.000 1.138 282 D CA -0.586 53.370 54.000 -0.072 0.000 0.964 282 D CB -0.837 39.930 40.800 -0.056 0.000 1.011 282 D HN 0.437 nan 8.370 nan 0.000 0.517 283 F N -0.140 119.802 119.950 -0.013 0.000 2.556 283 F HA 0.890 5.415 4.527 -0.003 0.000 0.327 283 F C 0.548 176.385 175.800 0.062 0.000 1.059 283 F CA -1.269 56.652 58.000 -0.132 0.000 0.953 283 F CB 0.963 39.782 39.000 -0.302 0.000 1.227 283 F HN 0.053 nan 8.300 nan 0.000 0.478 284 G N -0.098 108.862 108.800 0.267 0.000 2.705 284 G HA2 0.547 4.506 3.960 -0.003 0.000 0.299 284 G HA3 0.547 4.506 3.960 -0.003 0.000 0.299 284 G C -2.242 172.895 174.900 0.395 0.000 1.315 284 G CA -1.839 43.419 45.100 0.264 0.000 1.045 284 G HN 0.474 nan 8.290 nan 0.000 0.517 285 P HA -0.059 nan 4.420 nan 0.000 0.218 285 P C 1.731 179.148 177.300 0.195 0.000 1.149 285 P CA 0.690 63.930 63.100 0.233 0.000 0.817 285 P CB 0.234 31.993 31.700 0.097 0.000 0.785 286 I N -1.112 119.547 120.570 0.149 0.000 2.394 286 I HA -0.177 3.992 4.170 -0.003 0.000 0.251 286 I C 2.388 178.613 176.117 0.181 0.000 1.136 286 I CA 0.678 62.031 61.300 0.089 0.000 1.425 286 I CB -1.876 36.153 38.000 0.047 0.000 1.079 286 I HN -0.129 nan 8.210 nan 0.000 0.425 287 F N 1.882 121.892 119.950 0.101 0.000 2.045 287 F HA -0.322 4.203 4.527 -0.003 0.000 0.297 287 F C 2.496 178.342 175.800 0.077 0.000 1.114 287 F CA 2.368 60.420 58.000 0.088 0.000 1.207 287 F CB -0.384 38.721 39.000 0.175 0.000 0.964 287 F HN 0.088 nan 8.300 nan 0.000 0.486 288 M N -0.788 118.860 119.600 0.080 0.000 2.465 288 M HA 0.078 4.556 4.480 -0.003 0.000 0.249 288 M C 1.742 178.127 176.300 0.142 0.000 1.130 288 M CA 1.068 56.365 55.300 -0.005 0.000 1.067 288 M CB -0.679 32.012 32.600 0.151 0.000 1.394 288 M HN 0.039 nan 8.290 nan 0.000 0.483 289 T N 1.079 115.722 114.554 0.149 0.000 2.708 289 T HA -0.084 4.264 4.350 -0.003 0.000 0.266 289 T C 1.707 176.497 174.700 0.149 0.000 1.037 289 T CA 1.659 63.856 62.100 0.162 0.000 1.146 289 T CB -0.163 68.682 68.868 -0.038 0.000 0.865 289 T HN 0.245 nan 8.240 nan 0.000 0.435 290 I N 2.058 122.649 120.570 0.034 0.000 2.058 290 I HA -0.099 4.070 4.170 -0.003 0.000 0.235 290 I C -0.399 175.775 176.117 0.094 0.000 1.053 290 I CA 1.243 62.547 61.300 0.007 0.000 1.313 290 I CB -2.747 35.217 38.000 -0.060 0.000 1.039 290 I HN 0.203 nan 8.210 nan 0.000 0.396 291 P HA -0.126 nan 4.420 nan 0.000 0.221 291 P C 1.380 178.806 177.300 0.210 0.000 1.145 291 P CA 1.943 65.123 63.100 0.132 0.000 0.795 291 P CB 0.076 31.795 31.700 0.032 0.000 0.775 292 A N -0.736 122.241 122.820 0.261 0.000 1.874 292 A HA -0.037 4.281 4.320 -0.003 0.000 0.214 292 A C 1.942 179.570 177.584 0.073 0.000 1.189 292 A CA 0.878 53.048 52.037 0.221 0.000 0.615 292 A CB -1.472 17.737 19.000 0.348 0.000 0.830 292 A HN 0.043 nan 8.150 nan 0.000 0.443 293 F N -1.549 118.431 119.950 0.050 0.000 2.456 293 F HA 0.047 4.573 4.527 -0.002 0.000 0.298 293 F C 1.814 177.699 175.800 0.142 0.000 1.104 293 F CA 0.681 58.734 58.000 0.089 0.000 1.435 293 F CB -0.345 38.659 39.000 0.007 0.000 1.078 293 F HN 0.376 nan 8.300 nan 0.000 0.546 294 F N 0.792 120.787 119.950 0.075 0.000 2.206 294 F HA -0.018 4.507 4.527 -0.003 0.000 0.298 294 F C 2.212 177.970 175.800 -0.070 0.000 1.090 294 F CA 1.111 59.118 58.000 0.012 0.000 1.323 294 F CB -0.673 38.282 39.000 -0.076 0.000 1.028 294 F HN -0.107 nan 8.300 nan 0.000 0.492 295 A N 0.463 123.013 122.820 -0.450 0.000 2.067 295 A HA -0.153 4.165 4.320 -0.003 0.000 0.219 295 A C 2.122 179.399 177.584 -0.511 0.000 1.158 295 A CA 1.291 52.829 52.037 -0.831 0.000 0.661 295 A CB -0.718 17.550 19.000 -1.220 0.000 0.801 295 A HN 0.476 nan 8.150 nan 0.000 0.452 296 K N 0.116 120.358 120.400 -0.264 0.000 2.442 296 K HA -0.091 4.228 4.320 -0.003 0.000 0.198 296 K C 1.608 178.197 176.600 -0.019 0.000 1.044 296 K CA 1.401 57.645 56.287 -0.071 0.000 0.948 296 K CB -0.399 31.908 32.500 -0.323 0.000 0.762 296 K HN 0.726 nan 8.250 nan 0.000 0.472 297 T N -1.421 113.045 114.554 -0.146 0.000 3.163 297 T HA -0.075 4.273 4.350 -0.003 0.000 0.260 297 T C 1.809 176.583 174.700 0.124 0.000 1.156 297 T CA 0.990 63.057 62.100 -0.056 0.000 1.072 297 T CB -0.258 68.528 68.868 -0.136 0.000 0.937 297 T HN 0.174 nan 8.240 nan 0.000 0.528 298 S N 1.406 117.190 115.700 0.141 0.000 2.474 298 S HA 0.176 4.644 4.470 -0.003 0.000 0.235 298 S C 2.130 176.720 174.600 -0.017 0.000 0.997 298 S CA 0.389 58.745 58.200 0.260 0.000 0.949 298 S CB -0.577 62.874 63.200 0.417 0.000 0.766 298 S HN 0.693 nan 8.310 nan 0.000 0.517 299 A N 0.835 123.701 122.820 0.076 0.000 2.238 299 A HA 0.456 4.774 4.320 -0.003 0.000 0.208 299 A C 1.864 179.432 177.584 -0.026 0.000 1.177 299 A CA 0.700 52.744 52.037 0.012 0.000 0.804 299 A CB -0.420 18.631 19.000 0.085 0.000 0.823 299 A HN 1.215 nan 8.150 nan 0.000 0.482 300 V N -4.980 114.908 119.914 -0.042 0.000 3.264 300 V HA 0.092 4.211 4.120 -0.003 0.000 0.262 300 V C 1.686 177.769 176.094 -0.019 0.000 1.616 300 V CA 0.647 62.933 62.300 -0.024 0.000 1.033 300 V CB -1.331 30.507 31.823 0.026 0.000 0.865 300 V HN 0.498 nan 8.190 nan 0.000 0.420 301 Y N 2.127 122.444 120.300 0.029 0.000 2.421 301 Y HA 0.172 4.720 4.550 -0.003 0.000 0.292 301 Y C 1.795 177.726 175.900 0.051 0.000 1.136 301 Y CA 1.742 59.864 58.100 0.036 0.000 1.255 301 Y CB -1.505 36.968 38.460 0.021 0.000 0.991 301 Y HN 0.341 nan 8.280 nan 0.000 0.552 302 N N 1.465 119.890 118.700 -0.458 0.000 2.062 302 N HA -0.075 4.664 4.740 -0.003 0.000 0.191 302 N C -0.973 174.522 175.510 -0.025 0.000 1.042 302 N CA 1.849 54.757 53.050 -0.237 0.000 0.845 302 N CB -0.968 37.292 38.487 -0.378 0.000 1.024 302 N HN 0.230 nan 8.380 nan 0.000 0.424 303 P HA -0.130 nan 4.420 nan 0.000 0.218 303 P C 0.962 178.365 177.300 0.172 0.000 1.146 303 P CA 0.890 64.051 63.100 0.103 0.000 0.813 303 P CB 0.131 31.878 31.700 0.077 0.000 0.778 304 V N -0.885 119.112 119.914 0.138 0.000 2.488 304 V HA -0.177 3.941 4.120 -0.003 0.000 0.246 304 V C 2.284 178.479 176.094 0.169 0.000 1.046 304 V CA 1.330 63.718 62.300 0.146 0.000 1.053 304 V CB -0.976 30.925 31.823 0.131 0.000 0.679 304 V HN 0.078 nan 8.190 nan 0.000 0.458 305 I N -0.760 119.923 120.570 0.187 0.000 2.179 305 I HA -0.275 3.893 4.170 -0.003 0.000 0.242 305 I C 2.520 178.767 176.117 0.218 0.000 1.088 305 I CA 2.033 63.441 61.300 0.181 0.000 1.357 305 I CB -0.591 37.515 38.000 0.177 0.000 1.051 305 I HN 0.306 nan 8.210 nan 0.000 0.409 306 Y N 1.814 122.143 120.300 0.049 0.000 2.128 306 Y HA -0.248 4.300 4.550 -0.003 0.000 0.284 306 Y C 2.401 178.397 175.900 0.161 0.000 1.154 306 Y CA 1.376 59.492 58.100 0.028 0.000 1.149 306 Y CB -0.539 37.851 38.460 -0.117 0.000 0.976 306 Y HN 0.050 nan 8.280 nan 0.000 0.505 307 I N -0.708 120.024 120.570 0.271 0.000 2.252 307 I HA -0.358 3.810 4.170 -0.003 0.000 0.245 307 I C 2.442 178.615 176.117 0.095 0.000 1.102 307 I CA 1.401 62.798 61.300 0.162 0.000 1.385 307 I CB -0.316 37.756 38.000 0.120 0.000 1.064 307 I HN 0.237 nan 8.210 nan 0.000 0.414 308 M N -0.799 118.868 119.600 0.111 0.000 2.254 308 M HA -0.089 4.389 4.480 -0.003 0.000 0.265 308 M C 1.710 178.063 176.300 0.087 0.000 1.066 308 M CA 1.454 56.803 55.300 0.082 0.000 1.123 308 M CB -0.153 32.497 32.600 0.084 0.000 1.388 308 M HN 0.249 nan 8.290 nan 0.000 0.425 309 M N -0.797 118.877 119.600 0.123 0.000 2.475 309 M HA 0.154 4.632 4.480 -0.003 0.000 0.283 309 M C 0.036 176.416 176.300 0.133 0.000 1.165 309 M CA 0.120 55.491 55.300 0.118 0.000 0.976 309 M CB 0.219 32.893 32.600 0.123 0.000 1.428 309 M HN 0.108 nan 8.290 nan 0.000 0.495 310 N N 1.235 120.010 118.700 0.125 0.000 2.710 310 N HA 0.074 4.812 4.740 -0.003 0.000 0.244 310 N C 0.366 175.911 175.510 0.058 0.000 1.321 310 N CA 0.137 53.259 53.050 0.120 0.000 0.758 310 N CB 1.087 39.700 38.487 0.211 0.000 1.284 310 N HN 0.031 nan 8.380 nan 0.000 0.530 311 K N 1.595 122.018 120.400 0.038 0.000 2.071 311 K HA -0.297 4.021 4.320 -0.003 0.000 0.217 311 K C 1.752 178.345 176.600 -0.011 0.000 1.054 311 K CA 2.289 58.579 56.287 0.005 0.000 0.937 311 K CB -0.029 32.478 32.500 0.011 0.000 0.719 311 K HN 0.585 nan 8.250 nan 0.000 0.454 312 Q N -0.917 118.895 119.800 0.020 0.000 2.029 312 Q HA -0.256 4.083 4.340 -0.003 0.000 0.209 312 Q C 2.063 178.060 176.000 -0.005 0.000 0.999 312 Q CA 2.363 58.179 55.803 0.023 0.000 0.857 312 Q CB -0.432 28.344 28.738 0.063 0.000 0.926 312 Q HN 0.452 nan 8.270 nan 0.000 0.415 313 F N 1.104 120.946 119.950 -0.181 0.000 2.102 313 F HA -0.172 4.353 4.527 -0.003 0.000 0.298 313 F C 2.501 178.123 175.800 -0.296 0.000 1.105 313 F CA 1.999 59.799 58.000 -0.332 0.000 1.239 313 F CB -0.473 38.058 39.000 -0.781 0.000 0.991 313 F HN 0.051 nan 8.300 nan 0.000 0.474 314 R N 0.558 120.873 120.500 -0.309 0.000 2.122 314 R HA -0.273 4.065 4.340 -0.003 0.000 0.236 314 R C 2.121 178.226 176.300 -0.325 0.000 1.129 314 R CA 2.531 58.432 56.100 -0.332 0.000 0.925 314 R CB -0.902 29.318 30.300 -0.134 0.000 0.850 314 R HN 0.460 nan 8.270 nan 0.000 0.431 315 N N -0.742 117.839 118.700 -0.198 0.000 2.149 315 N HA -0.175 4.564 4.740 -0.003 0.000 0.188 315 N C 1.880 177.287 175.510 -0.171 0.000 1.019 315 N CA 1.416 54.380 53.050 -0.144 0.000 0.857 315 N CB -0.128 38.314 38.487 -0.075 0.000 0.997 315 N HN 0.345 nan 8.380 nan 0.000 0.426 316 C N 0.538 119.706 119.300 -0.220 0.000 2.446 316 C HA 0.015 4.474 4.460 -0.003 0.000 0.279 316 C C 2.642 177.335 174.990 -0.494 0.000 1.366 316 C CA 0.186 59.069 59.018 -0.224 0.000 1.763 316 C CB -0.959 26.702 27.740 -0.132 0.000 1.929 316 C HN 0.536 nan 8.230 nan 0.000 0.509 317 M N 0.636 119.864 119.600 -0.620 0.000 2.193 317 M HA -0.058 4.420 4.480 -0.003 0.000 0.265 317 M C 2.202 178.297 176.300 -0.341 0.000 1.071 317 M CA 1.648 56.573 55.300 -0.626 0.000 1.140 317 M CB -0.361 31.725 32.600 -0.856 0.000 1.369 317 M HN 0.197 nan 8.290 nan 0.000 0.423 318 V N 0.532 120.289 119.914 -0.262 0.000 2.626 318 V HA -0.185 3.933 4.120 -0.003 0.000 0.252 318 V C 1.808 177.845 176.094 -0.095 0.000 1.067 318 V CA 2.530 64.737 62.300 -0.154 0.000 1.081 318 V CB -0.738 31.011 31.823 -0.124 0.000 0.686 318 V HN 0.673 nan 8.190 nan 0.000 0.468 319 T N -0.336 114.173 114.554 -0.075 0.000 2.867 319 T HA -0.127 4.221 4.350 -0.003 0.000 0.268 319 T C 1.790 176.521 174.700 0.051 0.000 1.057 319 T CA 1.958 64.067 62.100 0.016 0.000 1.136 319 T CB -0.331 68.600 68.868 0.105 0.000 0.874 319 T HN 0.599 nan 8.240 nan 0.000 0.466 320 T N 2.080 116.646 114.554 0.019 0.000 2.942 320 T HA 0.173 4.522 4.350 -0.003 0.000 0.265 320 T C 1.876 176.567 174.700 -0.015 0.000 1.062 320 T CA 0.607 62.746 62.100 0.065 0.000 1.139 320 T CB -0.222 68.654 68.868 0.013 0.000 0.883 320 T HN 0.268 nan 8.240 nan 0.000 0.468 321 L N 0.320 121.502 121.223 -0.067 0.000 2.240 321 L HA 0.043 4.382 4.340 -0.003 0.000 0.211 321 L C 1.570 178.412 176.870 -0.047 0.000 1.106 321 L CA 0.495 55.291 54.840 -0.074 0.000 0.793 321 L CB -0.296 41.707 42.059 -0.093 0.000 0.927 321 L HN 0.272 nan 8.230 nan 0.000 0.446 322 C N -0.666 118.614 119.300 -0.032 0.000 2.305 322 C HA 0.171 4.629 4.460 -0.003 0.000 0.361 322 C C 1.896 176.882 174.990 -0.008 0.000 1.312 322 C CA -0.874 58.131 59.018 -0.021 0.000 1.705 322 C CB -2.190 25.538 27.740 -0.020 0.000 1.882 322 C HN 0.758 nan 8.230 nan 0.000 0.587 323 C N 0.515 119.812 119.300 -0.006 0.000 5.885 323 C HA -0.288 4.171 4.460 -0.003 0.000 0.328 323 C C 2.443 177.446 174.990 0.021 0.000 2.433 323 C CA 1.472 60.495 59.018 0.008 0.000 2.197 323 C CB -1.818 25.923 27.740 0.001 0.000 3.236 323 C HN 0.705 nan 8.230 nan 0.000 0.260 324 G N 0.447 109.254 108.800 0.011 0.000 2.792 324 G HA2 0.296 4.254 3.960 -0.003 0.000 0.147 324 G HA3 0.296 4.254 3.960 -0.003 0.000 0.147 324 G C 0.742 175.649 174.900 0.011 0.000 1.838 324 G CA 1.105 46.211 45.100 0.010 0.000 0.980 324 G HN 0.794 nan 8.290 nan 0.000 0.436 325 K N -1.062 119.340 120.400 0.003 0.000 3.860 325 K HA 0.210 4.528 4.320 -0.003 0.000 0.165 325 K C 0.037 176.637 176.600 -0.001 0.000 1.146 325 K CA -0.312 55.976 56.287 0.002 0.000 1.673 325 K CB -0.002 32.495 32.500 -0.004 0.000 2.306 325 K HN 0.242 nan 8.250 nan 0.000 0.504 326 N N 1.586 120.283 118.700 -0.005 0.000 2.688 326 N HA -0.085 4.653 4.740 -0.003 0.000 0.261 326 N C -2.171 173.332 175.510 -0.012 0.000 1.116 326 N CA 0.264 53.309 53.050 -0.009 0.000 0.689 326 N CB -0.498 37.982 38.487 -0.011 0.000 0.882 326 N HN 0.342 nan 8.380 nan 0.000 0.554 327 P HA -0.159 nan 4.420 nan 0.000 0.218 327 P C 1.272 178.560 177.300 -0.020 0.000 1.149 327 P CA 0.519 63.611 63.100 -0.013 0.000 0.817 327 P CB 0.352 32.047 31.700 -0.008 0.000 0.785 328 L N -1.899 119.315 121.223 -0.016 0.000 6.667 328 L HA -0.333 4.005 4.340 -0.003 0.000 0.054 328 L C 1.810 178.669 176.870 -0.019 0.000 1.557 328 L CA 2.211 57.041 54.840 -0.017 0.000 1.756 328 L CB -2.668 39.380 42.059 -0.019 0.000 2.627 328 L HN 0.468 nan 8.230 nan 0.000 1.029 329 G N -0.094 108.694 108.800 -0.020 0.000 2.632 329 G HA2 -0.337 3.622 3.960 -0.003 0.000 0.322 329 G HA3 -0.337 3.622 3.960 -0.003 0.000 0.322 329 G C 0.258 175.149 174.900 -0.015 0.000 1.326 329 G CA 0.910 45.998 45.100 -0.020 0.000 0.986 329 G HN 0.892 nan 8.290 nan 0.000 0.541 330 D N 1.309 121.699 120.400 -0.015 0.000 2.952 330 D HA 0.402 5.041 4.640 -0.003 0.000 0.373 330 D C 0.239 176.533 176.300 -0.010 0.000 1.360 330 D CA 0.365 54.359 54.000 -0.010 0.000 0.788 330 D CB -0.310 40.485 40.800 -0.008 0.000 1.192 330 D HN 0.402 nan 8.370 nan 0.000 0.462 331 D N 0.635 121.028 120.400 -0.013 0.000 4.688 331 D HA -0.242 4.396 4.640 -0.003 0.000 0.309 331 D C 1.279 177.572 176.300 -0.011 0.000 2.492 331 D CA 0.675 54.668 54.000 -0.011 0.000 1.018 331 D CB 0.425 41.222 40.800 -0.005 0.000 1.164 331 D HN 0.105 nan 8.370 nan 0.000 1.322 332 E N 0.379 120.576 120.200 -0.006 0.000 2.274 332 E HA -0.013 4.335 4.350 -0.003 0.000 0.194 332 E C 1.463 178.065 176.600 0.003 0.000 0.996 332 E CA 1.632 58.031 56.400 -0.001 0.000 0.840 332 E CB -0.179 29.526 29.700 0.008 0.000 0.772 332 E HN 0.598 nan 8.360 nan 0.000 0.491 333 A N -0.931 121.890 122.820 0.003 0.000 1.729 333 A HA -0.262 4.056 4.320 -0.003 0.000 0.223 333 A C 1.742 179.330 177.584 0.006 0.000 0.557 333 A CA 1.572 53.611 52.037 0.004 0.000 1.140 333 A CB -1.878 17.124 19.000 0.004 0.000 1.438 333 A HN 0.382 nan 8.150 nan 0.000 0.713 334 S N -0.070 115.636 115.700 0.010 0.000 2.713 334 S HA 0.499 4.968 4.470 -0.003 0.000 0.213 334 S C 1.019 175.628 174.600 0.015 0.000 1.176 334 S CA 0.439 58.646 58.200 0.012 0.000 1.256 334 S CB -0.449 62.760 63.200 0.016 0.000 0.951 334 S HN 1.601 nan 8.310 nan 0.000 0.506 335 T N 0.697 115.263 114.554 0.020 0.000 2.795 335 T HA 0.339 4.687 4.350 -0.003 0.000 0.314 335 T C 0.816 175.532 174.700 0.027 0.000 1.069 335 T CA 0.443 62.557 62.100 0.024 0.000 1.071 335 T CB 0.485 69.372 68.868 0.032 0.000 0.988 335 T HN 0.738 nan 8.240 nan 0.000 0.543 336 T N -1.987 112.585 114.554 0.030 0.000 3.550 336 T HA 0.334 4.682 4.350 -0.003 0.000 0.261 336 T C 1.188 175.924 174.700 0.060 0.000 0.990 336 T CA 0.406 62.528 62.100 0.036 0.000 1.142 336 T CB -1.016 67.865 68.868 0.021 0.000 1.173 336 T HN 1.955 nan 8.240 nan 0.000 0.405 337 V N 1.809 121.742 119.914 0.033 0.000 3.164 337 V HA -0.014 4.104 4.120 -0.003 0.000 0.270 337 V C -0.262 175.825 176.094 -0.011 0.000 2.459 337 V CA 0.950 63.254 62.300 0.006 0.000 2.241 337 V CB -1.124 30.703 31.823 0.008 0.000 1.407 337 V HN 1.281 nan 8.190 nan 0.000 0.499 338 S N 1.302 116.882 115.700 -0.200 0.000 3.407 338 S HA 0.407 4.875 4.470 -0.003 0.000 0.315 338 S C 0.380 174.728 174.600 -0.421 0.000 1.211 338 S CA -0.078 57.686 58.200 -0.726 0.000 1.148 338 S CB 0.788 63.415 63.200 -0.956 0.000 1.511 338 S HN 1.138 nan 8.310 nan 0.000 0.604 339 K N 0.632 120.777 120.400 -0.424 0.000 2.116 339 K HA 0.154 4.472 4.320 -0.003 0.000 0.203 339 K C 1.612 178.135 176.600 -0.127 0.000 1.052 339 K CA 2.031 58.203 56.287 -0.191 0.000 0.952 339 K CB -0.112 32.306 32.500 -0.137 0.000 0.729 339 K HN 0.521 nan 8.250 nan 0.000 0.446 340 T N -1.436 113.040 114.554 -0.130 0.000 3.417 340 T HA -0.002 4.346 4.350 -0.003 0.000 0.279 340 T C 0.826 175.481 174.700 -0.075 0.000 0.918 340 T CA 0.371 62.423 62.100 -0.080 0.000 1.005 340 T CB -0.308 68.527 68.868 -0.055 0.000 1.212 340 T HN 0.352 nan 8.240 nan 0.000 0.510 341 E N 0.897 121.046 120.200 -0.085 0.000 2.041 341 E HA -0.210 4.138 4.350 -0.003 0.000 0.227 341 E C 1.396 177.964 176.600 -0.053 0.000 1.039 341 E CA 2.280 58.642 56.400 -0.063 0.000 0.904 341 E CB -0.898 28.762 29.700 -0.067 0.000 0.808 341 E HN 0.355 nan 8.360 nan 0.000 0.510 342 T N -0.871 113.646 114.554 -0.062 0.000 3.214 342 T HA 0.164 4.512 4.350 -0.003 0.000 0.264 342 T C 1.179 175.855 174.700 -0.041 0.000 1.012 342 T CA 0.416 62.493 62.100 -0.039 0.000 0.901 342 T CB -0.237 68.619 68.868 -0.020 0.000 1.070 342 T HN 0.255 nan 8.240 nan 0.000 0.561 343 S N 1.649 117.312 115.700 -0.060 0.000 2.469 343 S HA -0.071 4.398 4.470 -0.003 0.000 0.238 343 S C 1.178 175.763 174.600 -0.024 0.000 0.998 343 S CA 0.159 58.328 58.200 -0.052 0.000 0.957 343 S CB -0.472 62.687 63.200 -0.068 0.000 0.764 343 S HN 0.843 nan 8.310 nan 0.000 0.514 344 Q N 2.372 122.160 119.800 -0.020 0.000 2.478 344 Q HA 0.029 4.367 4.340 -0.003 0.000 0.323 344 Q C 0.199 176.197 176.000 -0.003 0.000 1.087 344 Q CA 0.042 55.839 55.803 -0.011 0.000 1.056 344 Q CB -0.398 28.334 28.738 -0.010 0.000 1.018 344 Q HN 0.332 nan 8.270 nan 0.000 0.387 345 V N 0.255 120.169 119.914 0.001 0.000 2.614 345 V HA 0.610 4.729 4.120 -0.003 0.000 0.291 345 V C 0.292 176.389 176.094 0.006 0.000 1.049 345 V CA 0.129 62.433 62.300 0.007 0.000 1.038 345 V CB 0.986 32.815 31.823 0.010 0.000 0.980 345 V HN 0.846 nan 8.190 nan 0.000 0.481 346 A N 3.853 126.678 122.820 0.009 0.000 3.365 346 A HA 0.662 4.980 4.320 -0.003 0.000 0.258 346 A C -1.086 176.504 177.584 0.009 0.000 0.964 346 A CA -0.558 51.483 52.037 0.007 0.000 0.988 346 A CB -0.554 18.450 19.000 0.006 0.000 1.193 346 A HN 0.882 nan 8.150 nan 0.000 0.508 347 P HA 0.495 nan 4.420 nan 0.000 0.204 347 P C 0.716 178.021 177.300 0.007 0.000 1.215 347 P CA 1.221 64.327 63.100 0.010 0.000 0.908 347 P CB 0.313 32.021 31.700 0.012 0.000 0.738 348 A N 0.000 122.824 122.820 0.006 0.000 2.254 348 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 348 A CA 0.000 52.039 52.037 0.004 0.000 0.836 348 A CB 0.000 19.002 19.000 0.003 0.000 0.831 348 A HN 0.000 nan 8.150 nan 0.000 0.486