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 1vf1_1_A DATA FIRST_RESID 3 DATA SEQUENCE AKPVLYYFNG RGKMESIRWL LAAAGVEFEE VFLETREQYE KLLQSGILMF DATA SEQUENCE QQVPMVEIDG MKLVQTRAIL NYIAGKYNLY GKDLKERALI DMYVGGTDDL DATA SEQUENCE MGFLLSFPFL SAEDKVKQCA FVVEKATSRY FPAYEKVLKD HGQDFLVGNR DATA SEQUENCE LSWADIHLLE AILMVEEKKS DALSGFPLLQ AFKKRISSIP TIKKFLAPGS DATA SEQUENCE KRKPISDDKY VETVRRVLRM YYDVKP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.621 177.584 0.061 0.000 1.274 3 A CA 0.000 52.063 52.037 0.044 0.000 0.836 3 A CB 0.000 19.023 19.000 0.039 0.000 0.831 4 K N 1.059 121.494 120.400 0.058 0.000 2.414 4 K HA 0.344 5.088 4.320 0.707 0.000 0.272 4 K C -2.435 174.225 176.600 0.100 0.000 0.993 4 K CA -0.859 55.474 56.287 0.078 0.000 0.964 4 K CB 0.014 32.549 32.500 0.058 0.000 0.925 4 K HN 0.398 nan 8.250 nan 0.000 0.487 5 P HA 0.027 nan 4.420 nan 0.000 0.271 5 P C -1.046 176.329 177.300 0.126 0.000 1.218 5 P CA -0.234 62.943 63.100 0.128 0.000 0.780 5 P CB 0.648 32.424 31.700 0.127 0.000 0.901 6 V N 4.333 124.313 119.914 0.110 0.000 2.409 6 V HA 0.238 4.782 4.120 0.707 0.000 0.291 6 V C -0.256 175.885 176.094 0.078 0.000 1.020 6 V CA -0.598 61.742 62.300 0.067 0.000 0.848 6 V CB 1.322 33.193 31.823 0.079 0.000 0.990 6 V HN 0.296 nan 8.190 nan 0.000 0.430 7 L N 5.862 127.073 121.223 -0.020 0.000 2.257 7 L HA 0.466 5.230 4.340 0.707 0.000 0.290 7 L C -0.619 176.235 176.870 -0.027 0.000 1.044 7 L CA -0.180 54.666 54.840 0.011 0.000 0.810 7 L CB 0.368 42.389 42.059 -0.064 0.000 1.193 7 L HN 0.473 nan 8.230 nan 0.000 0.425 8 Y N 4.503 124.838 120.300 0.058 0.000 2.367 8 Y HA 0.537 5.520 4.550 0.721 0.000 0.342 8 Y C -0.118 175.891 175.900 0.182 0.000 0.979 8 Y CA -0.088 58.060 58.100 0.079 0.000 1.161 8 Y CB 0.666 39.155 38.460 0.048 0.000 1.155 8 Y HN 0.510 nan 8.280 nan 0.000 0.503 9 Y N 1.376 121.715 120.300 0.064 0.000 2.952 9 Y HA 0.416 5.380 4.550 0.690 0.000 0.346 9 Y C -1.610 174.258 175.900 -0.053 0.000 1.388 9 Y CA -2.305 55.765 58.100 -0.051 0.000 1.097 9 Y CB 0.710 39.248 38.460 0.130 0.000 1.732 9 Y HN 0.290 nan 8.280 nan 0.000 0.431 10 F N 1.525 121.344 119.950 -0.220 0.000 2.378 10 F HA 0.250 5.201 4.527 0.707 0.000 0.319 10 F C 0.971 176.858 175.800 0.145 0.000 1.155 10 F CA -0.435 57.513 58.000 -0.087 0.000 1.157 10 F CB 0.269 39.046 39.000 -0.372 0.000 1.252 10 F HN 0.358 nan 8.300 nan 0.000 0.550 11 N N 1.037 119.751 118.700 0.023 0.000 2.971 11 N HA 0.349 5.513 4.740 0.707 0.000 0.294 11 N C -0.378 175.141 175.510 0.016 0.000 1.210 11 N CA 0.200 52.915 53.050 -0.558 0.000 1.157 11 N CB -0.527 37.426 38.487 -0.890 0.000 1.450 11 N HN 0.808 nan 8.380 nan 0.000 0.527 12 G N 0.899 109.862 108.800 0.272 0.000 2.430 12 G HA2 0.163 4.548 3.960 0.707 0.000 0.300 12 G HA3 0.163 4.548 3.960 0.707 0.000 0.300 12 G C 0.330 175.364 174.900 0.224 0.000 1.330 12 G CA -0.679 44.522 45.100 0.169 0.000 0.813 12 G HN 0.294 nan 8.290 nan 0.000 0.487 13 R N -0.258 120.227 120.500 -0.025 0.000 2.107 13 R HA 0.274 5.039 4.340 0.707 0.000 0.223 13 R C 2.107 178.547 176.300 0.232 0.000 1.138 13 R CA 1.687 57.842 56.100 0.092 0.000 0.900 13 R CB -0.970 29.329 30.300 -0.001 0.000 0.814 13 R HN 1.522 nan 8.270 nan 0.000 0.437 14 G N 0.765 109.699 108.800 0.222 0.000 2.594 14 G HA2 -0.395 3.989 3.960 0.707 0.000 0.297 14 G HA3 -0.395 3.989 3.960 0.707 0.000 0.297 14 G C 0.302 175.302 174.900 0.168 0.000 1.273 14 G CA 0.826 46.172 45.100 0.410 0.000 0.974 14 G HN 0.408 nan 8.290 nan 0.000 0.552 15 K N -0.573 119.874 120.400 0.077 0.000 2.426 15 K HA 0.221 4.965 4.320 0.707 0.000 0.193 15 K C 2.345 178.807 176.600 -0.231 0.000 1.028 15 K CA 1.015 57.266 56.287 -0.059 0.000 1.047 15 K CB 0.056 32.562 32.500 0.010 0.000 0.821 15 K HN 0.320 nan 8.250 nan 0.000 0.513 16 M N 0.843 120.131 119.600 -0.521 0.000 2.514 16 M HA -0.001 4.903 4.480 0.707 0.000 0.258 16 M C 1.609 177.859 176.300 -0.083 0.000 1.119 16 M CA 1.315 56.373 55.300 -0.402 0.000 1.111 16 M CB 0.257 32.471 32.600 -0.643 0.000 1.390 16 M HN -0.094 nan 8.290 nan 0.000 0.475 17 E N -0.214 120.006 120.200 0.033 0.000 2.085 17 E HA -0.149 4.625 4.350 0.707 0.000 0.194 17 E C 1.756 178.532 176.600 0.294 0.000 0.994 17 E CA 2.055 58.582 56.400 0.211 0.000 0.801 17 E CB -0.305 29.530 29.700 0.226 0.000 0.743 17 E HN 0.529 nan 8.360 nan 0.000 0.453 18 S N -0.433 115.363 115.700 0.159 0.000 2.399 18 S HA -0.079 4.815 4.470 0.707 0.000 0.231 18 S C 1.903 176.607 174.600 0.174 0.000 1.022 18 S CA 1.047 59.356 58.200 0.182 0.000 0.983 18 S CB -0.237 63.085 63.200 0.204 0.000 0.803 18 S HN 0.293 nan 8.310 nan 0.000 0.480 19 I N 1.084 121.684 120.570 0.050 0.000 2.286 19 I HA -0.140 4.454 4.170 0.707 0.000 0.245 19 I C 2.579 178.603 176.117 -0.156 0.000 1.104 19 I CA 0.972 62.226 61.300 -0.077 0.000 1.397 19 I CB -0.240 37.684 38.000 -0.128 0.000 1.072 19 I HN 0.173 nan 8.210 nan 0.000 0.417 20 R N -0.205 120.231 120.500 -0.107 0.000 2.081 20 R HA -0.198 4.566 4.340 0.707 0.000 0.235 20 R C 2.123 178.284 176.300 -0.231 0.000 1.131 20 R CA 1.793 57.786 56.100 -0.178 0.000 0.960 20 R CB -0.468 29.941 30.300 0.181 0.000 0.856 20 R HN 0.333 nan 8.270 nan 0.000 0.436 21 W N 0.882 122.032 121.300 -0.249 0.000 2.333 21 W HA -0.191 4.891 4.660 0.704 0.000 0.316 21 W C 2.127 178.433 176.519 -0.356 0.000 1.215 21 W CA 0.876 57.971 57.345 -0.416 0.000 1.278 21 W CB -0.693 28.739 29.460 -0.047 0.000 1.154 21 W HN 0.058 nan 8.180 nan 0.000 0.486 22 L N 0.018 121.271 121.223 0.049 0.000 2.046 22 L HA -0.168 4.596 4.340 0.707 0.000 0.208 22 L C 2.142 178.910 176.870 -0.170 0.000 1.077 22 L CA 1.851 56.659 54.840 -0.054 0.000 0.747 22 L CB -1.174 40.783 42.059 -0.169 0.000 0.896 22 L HN 0.000 nan 8.230 nan 0.000 0.432 23 L N -0.949 120.148 121.223 -0.210 0.000 2.046 23 L HA -0.191 4.573 4.340 0.707 0.000 0.208 23 L C 2.650 179.414 176.870 -0.177 0.000 1.077 23 L CA 1.247 55.965 54.840 -0.204 0.000 0.747 23 L CB -0.919 41.042 42.059 -0.162 0.000 0.896 23 L HN 0.356 nan 8.230 nan 0.000 0.432 24 A N 0.006 122.690 122.820 -0.226 0.000 1.902 24 A HA -0.184 4.560 4.320 0.707 0.000 0.217 24 A C 2.519 179.944 177.584 -0.265 0.000 1.181 24 A CA 1.761 53.611 52.037 -0.311 0.000 0.623 24 A CB -0.765 17.701 19.000 -0.890 0.000 0.818 24 A HN 0.405 nan 8.150 nan 0.000 0.443 25 A N -0.364 122.304 122.820 -0.253 0.000 1.972 25 A HA 0.196 4.940 4.320 0.707 0.000 0.219 25 A C 2.272 179.789 177.584 -0.111 0.000 1.169 25 A CA 1.855 53.824 52.037 -0.114 0.000 0.635 25 A CB -0.742 18.257 19.000 -0.002 0.000 0.810 25 A HN 1.118 nan 8.150 nan 0.000 0.446 26 A N -1.738 120.972 122.820 -0.183 0.000 2.238 26 A HA 0.414 5.158 4.320 0.707 0.000 0.208 26 A C 1.731 179.157 177.584 -0.262 0.000 1.177 26 A CA 1.128 53.017 52.037 -0.246 0.000 0.804 26 A CB -0.984 17.737 19.000 -0.466 0.000 0.823 26 A HN 1.886 nan 8.150 nan 0.000 0.482 27 G N -1.165 107.516 108.800 -0.198 0.000 2.160 27 G HA2 -0.191 4.194 3.960 0.707 0.000 0.251 27 G HA3 -0.191 4.194 3.960 0.707 0.000 0.251 27 G C 0.057 174.856 174.900 -0.170 0.000 1.008 27 G CA 0.222 45.232 45.100 -0.150 0.000 0.724 27 G HN 0.829 nan 8.290 nan 0.000 0.514 28 V N 1.101 120.881 119.914 -0.222 0.000 2.406 28 V HA 0.393 4.937 4.120 0.707 0.000 0.272 28 V C 0.442 176.521 176.094 -0.025 0.000 1.043 28 V CA -1.019 61.178 62.300 -0.171 0.000 0.915 28 V CB 1.608 33.241 31.823 -0.315 0.000 0.988 28 V HN 0.296 nan 8.190 nan 0.000 0.466 29 E N 4.853 125.027 120.200 -0.045 0.000 2.316 29 E HA 0.412 5.186 4.350 0.707 0.000 0.275 29 E C -0.567 176.037 176.600 0.007 0.000 1.029 29 E CA 0.091 56.429 56.400 -0.103 0.000 0.871 29 E CB 1.276 30.917 29.700 -0.098 0.000 1.022 29 E HN 0.567 nan 8.360 nan 0.000 0.418 30 F N -0.628 119.297 119.950 -0.042 0.000 2.650 30 F HA 0.628 5.583 4.527 0.714 0.000 0.320 30 F C -0.120 175.654 175.800 -0.043 0.000 1.091 30 F CA -1.187 56.793 58.000 -0.034 0.000 0.962 30 F CB 1.151 40.133 39.000 -0.030 0.000 1.363 30 F HN 0.131 nan 8.300 nan 0.000 0.482 31 E N 0.024 120.366 120.200 0.238 0.000 2.263 31 E HA 0.515 5.290 4.350 0.707 0.000 0.264 31 E C -1.475 175.173 176.600 0.080 0.000 0.923 31 E CA -1.107 55.333 56.400 0.066 0.000 0.802 31 E CB 2.681 32.368 29.700 -0.023 0.000 1.228 31 E HN 0.654 nan 8.360 nan 0.000 0.417 32 E N 0.615 120.737 120.200 -0.131 0.000 2.293 32 E HA 0.441 5.215 4.350 0.707 0.000 0.270 32 E C -1.356 174.871 176.600 -0.622 0.000 0.879 32 E CA -0.790 55.411 56.400 -0.331 0.000 0.756 32 E CB 2.728 32.202 29.700 -0.378 0.000 1.208 32 E HN 0.063 nan 8.360 nan 0.000 0.428 33 V N 3.386 122.912 119.914 -0.647 0.000 2.376 33 V HA 0.318 4.862 4.120 0.707 0.000 0.287 33 V C -1.041 174.848 176.094 -0.342 0.000 1.015 33 V CA -0.714 61.234 62.300 -0.586 0.000 0.834 33 V CB 0.236 31.571 31.823 -0.813 0.000 1.001 33 V HN 0.504 nan 8.190 nan 0.000 0.428 34 F N 4.614 124.539 119.950 -0.042 0.000 2.404 34 F HA 0.491 5.440 4.527 0.702 0.000 0.345 34 F C 0.400 176.200 175.800 -0.000 0.000 1.110 34 F CA -1.245 56.758 58.000 0.005 0.000 1.130 34 F CB 0.941 39.976 39.000 0.059 0.000 1.129 34 F HN 0.207 nan 8.300 nan 0.000 0.500 35 L N 4.337 125.646 121.223 0.143 0.000 2.325 35 L HA 0.225 4.989 4.340 0.707 0.000 0.284 35 L C 0.962 177.938 176.870 0.177 0.000 1.089 35 L CA 0.024 54.909 54.840 0.074 0.000 0.836 35 L CB 0.754 42.704 42.059 -0.181 0.000 1.184 35 L HN 0.652 nan 8.230 nan 0.000 0.444 36 E N 1.147 121.445 120.200 0.163 0.000 2.485 36 E HA 0.092 4.866 4.350 0.707 0.000 0.213 36 E C 0.397 177.065 176.600 0.113 0.000 0.923 36 E CA 0.330 56.813 56.400 0.139 0.000 1.054 36 E CB 1.246 31.020 29.700 0.124 0.000 1.077 36 E HN 0.709 nan 8.360 nan 0.000 0.509 37 T N -2.258 112.370 114.554 0.123 0.000 2.906 37 T HA 0.467 5.242 4.350 0.707 0.000 0.295 37 T C 0.679 175.464 174.700 0.141 0.000 1.075 37 T CA -0.779 61.387 62.100 0.110 0.000 1.005 37 T CB 2.879 71.803 68.868 0.092 0.000 1.136 37 T HN -0.226 nan 8.240 nan 0.000 0.498 38 R N 0.880 121.458 120.500 0.129 0.000 2.081 38 R HA -0.055 4.709 4.340 0.707 0.000 0.235 38 R C 2.106 178.509 176.300 0.172 0.000 1.131 38 R CA 2.318 58.518 56.100 0.167 0.000 0.960 38 R CB -0.869 29.508 30.300 0.128 0.000 0.856 38 R HN 0.906 nan 8.270 nan 0.000 0.436 39 E N -0.139 120.131 120.200 0.117 0.000 2.110 39 E HA -0.291 4.483 4.350 0.707 0.000 0.193 39 E C 1.894 178.550 176.600 0.092 0.000 0.988 39 E CA 1.444 57.897 56.400 0.087 0.000 0.804 39 E CB -0.091 29.648 29.700 0.065 0.000 0.745 39 E HN 0.582 nan 8.360 nan 0.000 0.458 40 Q N -0.578 119.292 119.800 0.118 0.000 2.084 40 Q HA -0.242 4.523 4.340 0.707 0.000 0.202 40 Q C 2.024 178.116 176.000 0.154 0.000 0.978 40 Q CA 1.645 57.521 55.803 0.122 0.000 0.844 40 Q CB -0.301 28.516 28.738 0.132 0.000 0.898 40 Q HN 0.425 nan 8.270 nan 0.000 0.426 41 Y N 1.409 121.741 120.300 0.055 0.000 2.200 41 Y HA -0.124 4.834 4.550 0.680 0.000 0.290 41 Y C 1.630 177.551 175.900 0.036 0.000 1.137 41 Y CA 1.988 60.116 58.100 0.048 0.000 1.163 41 Y CB -0.081 38.418 38.460 0.065 0.000 0.988 41 Y HN 0.216 nan 8.280 nan 0.000 0.518 42 E N 0.144 120.311 120.200 -0.055 0.000 2.110 42 E HA -0.238 4.536 4.350 0.707 0.000 0.193 42 E C 2.139 178.661 176.600 -0.130 0.000 0.988 42 E CA 1.322 57.632 56.400 -0.150 0.000 0.804 42 E CB -0.191 29.492 29.700 -0.027 0.000 0.745 42 E HN 0.410 nan 8.360 nan 0.000 0.458 43 K N 1.144 121.511 120.400 -0.055 0.000 2.097 43 K HA -0.132 4.612 4.320 0.707 0.000 0.206 43 K C 2.139 178.697 176.600 -0.070 0.000 1.049 43 K CA 0.769 57.031 56.287 -0.040 0.000 0.933 43 K CB 0.008 32.510 32.500 0.003 0.000 0.717 43 K HN 0.092 nan 8.250 nan 0.000 0.442 44 L N 0.903 122.076 121.223 -0.084 0.000 2.017 44 L HA -0.202 4.562 4.340 0.707 0.000 0.208 44 L C 2.397 179.163 176.870 -0.172 0.000 1.073 44 L CA 1.087 55.865 54.840 -0.104 0.000 0.745 44 L CB -0.382 41.645 42.059 -0.054 0.000 0.894 44 L HN 0.254 nan 8.230 nan 0.000 0.432 45 L N -0.672 120.381 121.223 -0.283 0.000 2.042 45 L HA -0.255 4.509 4.340 0.707 0.000 0.210 45 L C 2.650 179.424 176.870 -0.160 0.000 1.076 45 L CA 1.128 55.807 54.840 -0.268 0.000 0.749 45 L CB -0.477 41.357 42.059 -0.374 0.000 0.893 45 L HN 0.309 nan 8.230 nan 0.000 0.432 46 Q N 0.336 120.056 119.800 -0.133 0.000 2.167 46 Q HA -0.167 4.598 4.340 0.707 0.000 0.202 46 Q C 2.291 178.244 176.000 -0.078 0.000 0.970 46 Q CA 1.955 57.705 55.803 -0.088 0.000 0.855 46 Q CB -0.223 28.475 28.738 -0.067 0.000 0.911 46 Q HN 0.541 nan 8.270 nan 0.000 0.438 47 S N -1.644 114.006 115.700 -0.084 0.000 2.481 47 S HA 0.085 4.980 4.470 0.707 0.000 0.231 47 S C 1.581 176.129 174.600 -0.088 0.000 0.996 47 S CA 0.718 58.873 58.200 -0.076 0.000 0.942 47 S CB -0.503 62.652 63.200 -0.075 0.000 0.768 47 S HN 0.718 nan 8.310 nan 0.000 0.520 48 G N 1.982 110.721 108.800 -0.102 0.000 2.155 48 G HA2 -0.318 4.066 3.960 0.707 0.000 0.257 48 G HA3 -0.318 4.066 3.960 0.707 0.000 0.257 48 G C 0.588 175.413 174.900 -0.125 0.000 0.983 48 G CA 0.456 45.491 45.100 -0.107 0.000 0.676 48 G HN 1.094 nan 8.290 nan 0.000 0.528 49 I N -2.008 118.480 120.570 -0.138 0.000 3.291 49 I HA 0.365 4.959 4.170 0.707 0.000 0.279 49 I C 0.765 176.778 176.117 -0.173 0.000 1.294 49 I CA 0.380 61.581 61.300 -0.165 0.000 1.428 49 I CB -0.016 37.860 38.000 -0.207 0.000 1.070 49 I HN 0.131 nan 8.210 nan 0.000 0.478 50 L N 1.766 122.902 121.223 -0.146 0.000 2.283 50 L HA 0.320 5.085 4.340 0.707 0.000 0.281 50 L C 1.169 177.950 176.870 -0.147 0.000 1.033 50 L CA -0.319 54.456 54.840 -0.108 0.000 0.848 50 L CB 1.598 43.636 42.059 -0.035 0.000 1.226 50 L HN 0.266 nan 8.230 nan 0.000 0.429 51 M N 2.515 121.963 119.600 -0.252 0.000 2.108 51 M HA -0.220 4.684 4.480 0.707 0.000 0.257 51 M C 0.417 176.356 176.300 -0.602 0.000 1.071 51 M CA 2.416 57.412 55.300 -0.507 0.000 1.093 51 M CB 0.108 32.238 32.600 -0.783 0.000 1.345 51 M HN 0.458 nan 8.290 nan 0.000 0.403 52 F N 0.329 120.287 119.950 0.013 0.000 2.772 52 F HA 0.294 4.846 4.527 0.042 0.000 0.302 52 F C 0.543 176.373 175.800 0.050 0.000 1.136 52 F CA -0.344 57.674 58.000 0.029 0.000 1.322 52 F CB -0.282 38.741 39.000 0.039 0.000 0.967 52 F HN 0.267 nan 8.300 nan 0.000 0.513 53 Q N -0.776 119.102 119.800 0.130 0.000 2.452 53 Q HA -0.261 4.504 4.340 0.707 0.000 0.248 53 Q C -0.261 175.887 176.000 0.247 0.000 0.874 53 Q CA 0.949 56.830 55.803 0.130 0.000 1.208 53 Q CB -1.829 26.982 28.738 0.121 0.000 1.569 53 Q HN 0.571 nan 8.270 nan 0.000 0.579 54 Q N -0.109 119.839 119.800 0.246 0.000 2.458 54 Q HA 0.776 5.540 4.340 0.707 0.000 0.282 54 Q C -0.393 175.749 176.000 0.237 0.000 1.106 54 Q CA -0.660 55.305 55.803 0.270 0.000 0.814 54 Q CB 2.651 31.540 28.738 0.252 0.000 1.425 54 Q HN 0.131 nan 8.270 nan 0.000 0.437 55 V N -2.731 117.334 119.914 0.251 0.000 3.046 55 V HA 0.672 5.217 4.120 0.707 0.000 0.316 55 V C -2.656 173.652 176.094 0.358 0.000 1.104 55 V CA -2.768 59.694 62.300 0.269 0.000 1.006 55 V CB 0.968 32.932 31.823 0.234 0.000 1.058 55 V HN 0.576 nan 8.190 nan 0.000 0.440 56 P HA 0.266 nan 4.420 nan 0.000 0.267 56 P C -0.661 176.732 177.300 0.157 0.000 1.200 56 P CA 0.097 63.318 63.100 0.201 0.000 0.772 56 P CB 0.220 31.907 31.700 -0.021 0.000 0.855 57 M N 3.035 122.732 119.600 0.161 0.000 2.378 57 M HA 0.392 5.296 4.480 0.707 0.000 0.289 57 M C -2.132 174.253 176.300 0.141 0.000 1.136 57 M CA -0.824 54.532 55.300 0.093 0.000 0.917 57 M CB 2.215 34.816 32.600 0.003 0.000 1.669 57 M HN 0.020 nan 8.290 nan 0.000 0.461 58 V N 4.254 124.216 119.914 0.081 0.000 2.525 58 V HA 0.390 4.935 4.120 0.707 0.000 0.299 58 V C -0.527 175.611 176.094 0.072 0.000 1.034 58 V CA -0.708 61.656 62.300 0.107 0.000 0.863 58 V CB 2.145 33.994 31.823 0.044 0.000 0.999 58 V HN 0.802 nan 8.190 nan 0.000 0.423 59 E N 5.167 125.448 120.200 0.134 0.000 2.105 59 E HA 0.557 5.332 4.350 0.707 0.000 0.285 59 E C -0.726 175.918 176.600 0.073 0.000 1.055 59 E CA -0.040 56.409 56.400 0.082 0.000 0.843 59 E CB 1.795 31.582 29.700 0.144 0.000 1.067 59 E HN 0.552 nan 8.360 nan 0.000 0.398 60 I N 2.442 123.031 120.570 0.032 0.000 2.644 60 I HA 0.101 4.695 4.170 0.707 0.000 0.291 60 I C -1.155 174.978 176.117 0.026 0.000 1.180 60 I CA -0.528 60.810 61.300 0.064 0.000 1.040 60 I CB 1.609 39.682 38.000 0.122 0.000 1.255 60 I HN 0.382 nan 8.210 nan 0.000 0.422 61 D N 5.912 126.352 120.400 0.067 0.000 2.686 61 D HA -0.198 4.866 4.640 0.707 0.000 0.235 61 D C 0.999 177.295 176.300 -0.007 0.000 1.160 61 D CA 1.713 55.742 54.000 0.050 0.000 0.645 61 D CB -1.054 39.812 40.800 0.111 0.000 1.039 61 D HN 1.241 nan 8.370 nan 0.000 0.423 62 G N -1.394 107.401 108.800 -0.008 0.000 2.205 62 G HA2 -0.366 4.018 3.960 0.707 0.000 0.261 62 G HA3 -0.366 4.018 3.960 0.707 0.000 0.261 62 G C 0.437 175.304 174.900 -0.055 0.000 0.980 62 G CA 0.729 45.813 45.100 -0.026 0.000 0.632 62 G HN 0.465 nan 8.290 nan 0.000 0.533 63 M N 0.051 119.600 119.600 -0.084 0.000 2.409 63 M HA 0.526 5.430 4.480 0.707 0.000 0.329 63 M C -0.038 176.205 176.300 -0.095 0.000 1.180 63 M CA -0.568 54.664 55.300 -0.115 0.000 1.053 63 M CB 1.371 33.854 32.600 -0.195 0.000 1.586 63 M HN -0.192 nan 8.290 nan 0.000 0.461 64 K N 2.974 123.312 120.400 -0.104 0.000 2.459 64 K HA 0.391 5.135 4.320 0.707 0.000 0.218 64 K C -1.267 175.271 176.600 -0.103 0.000 1.067 64 K CA -0.496 55.726 56.287 -0.108 0.000 1.045 64 K CB 0.051 32.473 32.500 -0.131 0.000 1.623 64 K HN 0.442 nan 8.250 nan 0.000 0.509 65 L N 3.068 124.240 121.223 -0.085 0.000 2.313 65 L HA 0.195 4.959 4.340 0.707 0.000 0.282 65 L C -0.046 176.816 176.870 -0.014 0.000 1.092 65 L CA -0.350 54.450 54.840 -0.066 0.000 0.831 65 L CB 0.873 42.876 42.059 -0.093 0.000 1.159 65 L HN 0.299 nan 8.230 nan 0.000 0.442 66 V N 2.310 122.237 119.914 0.022 0.000 3.113 66 V HA 0.738 5.282 4.120 0.707 0.000 0.316 66 V C -1.048 175.126 176.094 0.133 0.000 1.125 66 V CA -0.863 61.491 62.300 0.089 0.000 1.026 66 V CB 1.836 33.735 31.823 0.127 0.000 1.080 66 V HN 0.711 nan 8.190 nan 0.000 0.444 67 Q N 0.379 120.269 119.800 0.150 0.000 2.344 67 Q HA -0.119 4.645 4.340 0.707 0.000 0.269 67 Q C 0.833 176.883 176.000 0.083 0.000 1.142 67 Q CA 0.830 56.706 55.803 0.122 0.000 0.604 67 Q CB -1.758 27.058 28.738 0.129 0.000 0.724 67 Q HN 1.215 nan 8.270 nan 0.000 0.319 68 T N 1.061 115.659 114.554 0.073 0.000 2.620 68 T HA -0.287 4.487 4.350 0.707 0.000 0.267 68 T C 1.598 176.335 174.700 0.062 0.000 1.044 68 T CA 2.024 64.156 62.100 0.053 0.000 1.161 68 T CB -0.012 68.889 68.868 0.055 0.000 0.862 68 T HN 0.466 nan 8.240 nan 0.000 0.438 69 R N 1.395 121.947 120.500 0.086 0.000 2.096 69 R HA 0.121 4.885 4.340 0.707 0.000 0.235 69 R C 2.395 178.751 176.300 0.092 0.000 1.127 69 R CA 1.509 57.681 56.100 0.120 0.000 0.968 69 R CB -0.926 29.453 30.300 0.132 0.000 0.861 69 R HN 0.399 nan 8.270 nan 0.000 0.440 70 A N 0.274 123.142 122.820 0.080 0.000 1.902 70 A HA -0.098 4.646 4.320 0.707 0.000 0.217 70 A C 2.217 179.833 177.584 0.054 0.000 1.181 70 A CA 1.579 53.661 52.037 0.077 0.000 0.623 70 A CB -0.543 18.502 19.000 0.074 0.000 0.818 70 A HN 0.351 nan 8.150 nan 0.000 0.443 71 I N -0.460 120.127 120.570 0.028 0.000 2.179 71 I HA -0.259 4.335 4.170 0.707 0.000 0.242 71 I C 2.409 178.491 176.117 -0.058 0.000 1.088 71 I CA 1.163 62.471 61.300 0.014 0.000 1.357 71 I CB -0.366 37.632 38.000 -0.003 0.000 1.051 71 I HN 0.280 nan 8.210 nan 0.000 0.409 72 L N 0.413 121.537 121.223 -0.165 0.000 2.017 72 L HA -0.226 4.538 4.340 0.707 0.000 0.208 72 L C 2.337 178.756 176.870 -0.752 0.000 1.073 72 L CA 1.297 55.835 54.840 -0.503 0.000 0.745 72 L CB -0.793 40.983 42.059 -0.472 0.000 0.894 72 L HN 0.294 nan 8.230 nan 0.000 0.432 73 N N -0.598 117.865 118.700 -0.395 0.000 2.094 73 N HA -0.264 4.900 4.740 0.707 0.000 0.191 73 N C 1.702 177.171 175.510 -0.067 0.000 1.023 73 N CA 1.426 54.370 53.050 -0.177 0.000 0.857 73 N CB -0.531 38.070 38.487 0.189 0.000 1.013 73 N HN 0.320 nan 8.380 nan 0.000 0.426 74 Y N 1.303 121.529 120.300 -0.123 0.000 2.145 74 Y HA -0.036 4.942 4.550 0.714 0.000 0.286 74 Y C 2.131 177.958 175.900 -0.122 0.000 1.145 74 Y CA 1.271 59.324 58.100 -0.079 0.000 1.148 74 Y CB -0.438 37.985 38.460 -0.061 0.000 0.981 74 Y HN -0.007 nan 8.280 nan 0.000 0.507 75 I N -0.017 120.420 120.570 -0.223 0.000 2.226 75 I HA -0.328 4.266 4.170 0.707 0.000 0.245 75 I C 2.664 178.641 176.117 -0.235 0.000 1.100 75 I CA 1.249 62.427 61.300 -0.204 0.000 1.374 75 I CB -0.807 37.117 38.000 -0.126 0.000 1.057 75 I HN 0.311 nan 8.210 nan 0.000 0.413 76 A N 0.935 123.484 122.820 -0.452 0.000 1.908 76 A HA -0.141 4.603 4.320 0.707 0.000 0.218 76 A C 2.431 179.929 177.584 -0.142 0.000 1.181 76 A CA 2.033 53.814 52.037 -0.428 0.000 0.627 76 A CB -1.419 17.025 19.000 -0.927 0.000 0.818 76 A HN 0.469 nan 8.150 nan 0.000 0.445 77 G N -0.556 108.208 108.800 -0.061 0.000 2.404 77 G HA2 -0.228 4.156 3.960 0.707 0.000 0.215 77 G HA3 -0.228 4.156 3.960 0.707 0.000 0.215 77 G C 1.634 176.423 174.900 -0.186 0.000 1.174 77 G CA 1.110 46.240 45.100 0.050 0.000 0.780 77 G HN 0.581 nan 8.290 nan 0.000 0.537 78 K N -0.568 119.558 120.400 -0.457 0.000 2.103 78 K HA -0.098 4.646 4.320 0.707 0.000 0.207 78 K C 1.065 177.256 176.600 -0.683 0.000 1.048 78 K CA 0.966 56.842 56.287 -0.686 0.000 0.930 78 K CB -0.206 31.630 32.500 -1.106 0.000 0.716 78 K HN 0.421 nan 8.250 nan 0.000 0.444 79 Y N 1.389 121.585 120.300 -0.173 0.000 2.683 79 Y HA 0.226 5.198 4.550 0.704 0.000 0.297 79 Y C -0.296 175.562 175.900 -0.070 0.000 1.147 79 Y CA -0.582 57.451 58.100 -0.112 0.000 1.274 79 Y CB -0.068 38.321 38.460 -0.118 0.000 1.143 79 Y HN 0.113 nan 8.280 nan 0.000 0.527 80 N N 0.727 119.434 118.700 0.012 0.000 2.725 80 N HA -0.224 4.940 4.740 0.707 0.000 0.251 80 N C -0.218 175.331 175.510 0.065 0.000 1.031 80 N CA 0.796 53.868 53.050 0.036 0.000 0.720 80 N CB -1.374 37.124 38.487 0.018 0.000 0.930 80 N HN 0.494 nan 8.380 nan 0.000 0.543 81 L N -0.870 120.406 121.223 0.089 0.000 3.066 81 L HA 0.181 4.946 4.340 0.707 0.000 0.265 81 L C 0.382 177.368 176.870 0.195 0.000 1.232 81 L CA -0.129 54.775 54.840 0.107 0.000 1.031 81 L CB 0.110 42.217 42.059 0.080 0.000 1.379 81 L HN 0.092 nan 8.230 nan 0.000 0.563 82 Y N 0.937 121.287 120.300 0.084 0.000 2.696 82 Y HA 0.501 5.474 4.550 0.705 0.000 0.260 82 Y C 1.052 176.990 175.900 0.063 0.000 1.165 82 Y CA -0.543 57.623 58.100 0.111 0.000 1.189 82 Y CB 0.246 38.752 38.460 0.078 0.000 1.180 82 Y HN 0.208 nan 8.280 nan 0.000 0.538 83 G N 1.037 109.964 108.800 0.211 0.000 2.760 83 G HA2 -0.226 4.158 3.960 0.707 0.000 0.246 83 G HA3 -0.226 4.158 3.960 0.707 0.000 0.246 83 G C 0.538 175.467 174.900 0.048 0.000 1.359 83 G CA -0.248 44.914 45.100 0.103 0.000 0.861 83 G HN 0.123 nan 8.290 nan 0.000 0.541 84 K N 0.568 120.978 120.400 0.016 0.000 2.355 84 K HA 0.232 4.976 4.320 0.707 0.000 0.198 84 K C 0.374 176.962 176.600 -0.020 0.000 1.039 84 K CA 1.330 57.616 56.287 -0.002 0.000 1.075 84 K CB 0.811 33.310 32.500 -0.001 0.000 0.870 84 K HN 0.835 nan 8.250 nan 0.000 0.540 85 D N -2.024 118.357 120.400 -0.031 0.000 2.692 85 D HA 0.026 5.090 4.640 0.707 0.000 0.303 85 D C 0.601 176.859 176.300 -0.070 0.000 1.278 85 D CA -0.799 53.174 54.000 -0.045 0.000 0.852 85 D CB 0.273 41.054 40.800 -0.030 0.000 1.375 85 D HN -0.252 nan 8.370 nan 0.000 0.453 86 L N 0.324 121.504 121.223 -0.071 0.000 2.043 86 L HA -0.056 4.708 4.340 0.707 0.000 0.212 86 L C 1.894 178.719 176.870 -0.076 0.000 1.075 86 L CA 1.987 56.777 54.840 -0.084 0.000 0.752 86 L CB -0.630 41.391 42.059 -0.063 0.000 0.891 86 L HN 0.510 nan 8.230 nan 0.000 0.432 87 K N -0.870 119.499 120.400 -0.052 0.000 2.097 87 K HA -0.135 4.609 4.320 0.707 0.000 0.205 87 K C 1.932 178.502 176.600 -0.051 0.000 1.050 87 K CA 1.452 57.712 56.287 -0.045 0.000 0.938 87 K CB -0.101 32.383 32.500 -0.027 0.000 0.718 87 K HN 0.471 nan 8.250 nan 0.000 0.442 88 E N 0.466 120.643 120.200 -0.039 0.000 2.150 88 E HA -0.174 4.601 4.350 0.707 0.000 0.193 88 E C 2.109 178.690 176.600 -0.031 0.000 0.985 88 E CA 0.613 56.999 56.400 -0.024 0.000 0.814 88 E CB 0.016 29.720 29.700 0.006 0.000 0.752 88 E HN 0.214 nan 8.360 nan 0.000 0.466 89 R N 1.010 121.470 120.500 -0.067 0.000 2.092 89 R HA -0.093 4.671 4.340 0.707 0.000 0.231 89 R C 2.216 178.478 176.300 -0.064 0.000 1.119 89 R CA 1.169 57.209 56.100 -0.101 0.000 0.970 89 R CB -0.136 29.954 30.300 -0.350 0.000 0.864 89 R HN 0.102 nan 8.270 nan 0.000 0.440 90 A N 1.358 124.124 122.820 -0.090 0.000 1.902 90 A HA -0.117 4.627 4.320 0.707 0.000 0.217 90 A C 2.203 179.693 177.584 -0.158 0.000 1.181 90 A CA 1.185 53.168 52.037 -0.091 0.000 0.623 90 A CB -0.492 18.463 19.000 -0.076 0.000 0.818 90 A HN 0.342 nan 8.150 nan 0.000 0.443 91 L N -0.728 120.362 121.223 -0.221 0.000 2.056 91 L HA -0.159 4.605 4.340 0.707 0.000 0.207 91 L C 2.503 178.945 176.870 -0.713 0.000 1.078 91 L CA 1.230 55.766 54.840 -0.507 0.000 0.749 91 L CB -0.565 41.247 42.059 -0.412 0.000 0.901 91 L HN 0.363 nan 8.230 nan 0.000 0.433 92 I N -0.104 120.285 120.570 -0.302 0.000 2.226 92 I HA -0.304 4.290 4.170 0.707 0.000 0.245 92 I C 2.133 178.147 176.117 -0.173 0.000 1.100 92 I CA 1.247 62.462 61.300 -0.142 0.000 1.374 92 I CB -0.360 37.722 38.000 0.137 0.000 1.057 92 I HN 0.278 nan 8.210 nan 0.000 0.413 93 D N 0.356 120.711 120.400 -0.075 0.000 2.144 93 D HA -0.206 4.859 4.640 0.707 0.000 0.200 93 D C 2.091 178.325 176.300 -0.110 0.000 0.978 93 D CA 1.237 55.192 54.000 -0.075 0.000 0.833 93 D CB -0.142 40.678 40.800 0.034 0.000 0.961 93 D HN 0.329 nan 8.370 nan 0.000 0.470 94 M N -0.384 119.139 119.600 -0.128 0.000 2.132 94 M HA -0.219 4.685 4.480 0.707 0.000 0.263 94 M C 1.741 178.114 176.300 0.123 0.000 1.065 94 M CA 1.325 56.602 55.300 -0.040 0.000 1.122 94 M CB -0.030 32.525 32.600 -0.076 0.000 1.365 94 M HN -0.074 nan 8.290 nan 0.000 0.411 95 Y N -0.118 120.198 120.300 0.028 0.000 2.163 95 Y HA -0.122 4.852 4.550 0.706 0.000 0.288 95 Y C 2.565 178.478 175.900 0.021 0.000 1.136 95 Y CA 0.945 59.133 58.100 0.148 0.000 1.147 95 Y CB -1.562 36.997 38.460 0.166 0.000 0.987 95 Y HN 0.054 nan 8.280 nan 0.000 0.509 96 V N -0.088 119.769 119.914 -0.096 0.000 2.407 96 V HA -0.251 4.293 4.120 0.707 0.000 0.248 96 V C 2.572 178.523 176.094 -0.237 0.000 1.055 96 V CA 1.898 63.932 62.300 -0.444 0.000 1.049 96 V CB -1.403 29.761 31.823 -1.097 0.000 0.662 96 V HN 0.536 nan 8.190 nan 0.000 0.455 97 G N -0.026 108.706 108.800 -0.114 0.000 2.442 97 G HA2 -0.174 4.210 3.960 0.707 0.000 0.219 97 G HA3 -0.174 4.210 3.960 0.707 0.000 0.219 97 G C 1.602 176.510 174.900 0.013 0.000 1.141 97 G CA 0.973 46.048 45.100 -0.042 0.000 0.763 97 G HN 0.584 nan 8.290 nan 0.000 0.554 98 G N 0.560 109.429 108.800 0.114 0.000 2.404 98 G HA2 -0.141 4.243 3.960 0.707 0.000 0.215 98 G HA3 -0.141 4.243 3.960 0.707 0.000 0.215 98 G C 1.971 176.782 174.900 -0.149 0.000 1.174 98 G CA 2.049 47.246 45.100 0.161 0.000 0.780 98 G HN 0.541 nan 8.290 nan 0.000 0.537 99 T N -1.434 113.117 114.554 -0.006 0.000 2.995 99 T HA -0.027 4.747 4.350 0.707 0.000 0.269 99 T C 1.791 176.420 174.700 -0.117 0.000 1.091 99 T CA 1.454 63.474 62.100 -0.133 0.000 1.128 99 T CB -0.011 68.814 68.868 -0.071 0.000 0.891 99 T HN 0.199 nan 8.240 nan 0.000 0.492 100 D N 1.518 121.942 120.400 0.040 0.000 2.149 100 D HA -0.073 4.992 4.640 0.707 0.000 0.201 100 D C 1.820 178.016 176.300 -0.173 0.000 0.972 100 D CA 0.777 54.816 54.000 0.066 0.000 0.835 100 D CB -0.352 40.475 40.800 0.045 0.000 0.966 100 D HN 0.181 nan 8.370 nan 0.000 0.476 101 D N -0.522 119.714 120.400 -0.274 0.000 2.097 101 D HA -0.118 4.946 4.640 0.707 0.000 0.197 101 D C 2.025 177.863 176.300 -0.771 0.000 0.984 101 D CA 0.388 54.086 54.000 -0.504 0.000 0.826 101 D CB -0.326 40.283 40.800 -0.318 0.000 0.973 101 D HN 0.182 nan 8.370 nan 0.000 0.460 102 L N 0.354 121.204 121.223 -0.622 0.000 1.989 102 L HA -0.112 4.652 4.340 0.707 0.000 0.211 102 L C 2.180 178.938 176.870 -0.187 0.000 1.071 102 L CA 1.716 56.320 54.840 -0.394 0.000 0.749 102 L CB -0.561 41.137 42.059 -0.602 0.000 0.890 102 L HN 0.031 nan 8.230 nan 0.000 0.431 103 M N -1.231 118.229 119.600 -0.234 0.000 2.296 103 M HA -0.060 4.844 4.480 0.707 0.000 0.265 103 M C 2.084 178.323 176.300 -0.101 0.000 1.064 103 M CA 1.255 56.463 55.300 -0.154 0.000 1.109 103 M CB -0.895 31.577 32.600 -0.214 0.000 1.396 103 M HN 0.482 nan 8.290 nan 0.000 0.430 104 G N -0.010 108.674 108.800 -0.193 0.000 2.432 104 G HA2 -0.192 4.192 3.960 0.707 0.000 0.219 104 G HA3 -0.192 4.192 3.960 0.707 0.000 0.219 104 G C 1.012 175.875 174.900 -0.062 0.000 1.135 104 G CA 0.448 45.447 45.100 -0.167 0.000 0.767 104 G HN 0.328 nan 8.290 nan 0.000 0.550 105 F N 0.213 120.205 119.950 0.069 0.000 2.641 105 F HA 0.240 5.193 4.527 0.711 0.000 0.298 105 F C 2.074 177.963 175.800 0.148 0.000 1.146 105 F CA 0.200 58.287 58.000 0.144 0.000 1.464 105 F CB -0.002 39.150 39.000 0.254 0.000 1.101 105 F HN 0.078 nan 8.300 nan 0.000 0.585 106 L N -1.304 120.067 121.223 0.248 0.000 2.693 106 L HA 0.102 4.866 4.340 0.707 0.000 0.235 106 L C 1.891 178.886 176.870 0.209 0.000 1.127 106 L CA 0.027 54.995 54.840 0.214 0.000 0.914 106 L CB -0.073 42.031 42.059 0.074 0.000 1.193 106 L HN 0.100 nan 8.230 nan 0.000 0.502 107 L N -0.057 121.260 121.223 0.156 0.000 2.083 107 L HA -0.198 4.566 4.340 0.707 0.000 0.209 107 L C 2.672 179.660 176.870 0.196 0.000 1.083 107 L CA 1.823 56.749 54.840 0.144 0.000 0.752 107 L CB -0.341 41.761 42.059 0.071 0.000 0.899 107 L HN 0.406 nan 8.230 nan 0.000 0.433 108 S N -1.258 114.548 115.700 0.177 0.000 2.496 108 S HA -0.119 4.776 4.470 0.707 0.000 0.224 108 S C 1.844 176.640 174.600 0.327 0.000 0.996 108 S CA -0.075 58.228 58.200 0.173 0.000 0.927 108 S CB -0.625 62.611 63.200 0.060 0.000 0.774 108 S HN 0.312 nan 8.310 nan 0.000 0.524 109 F N 4.393 124.448 119.950 0.175 0.000 2.063 109 F HA -0.136 4.814 4.527 0.705 0.000 0.297 109 F C -0.665 175.207 175.800 0.119 0.000 1.099 109 F CA 2.355 60.434 58.000 0.132 0.000 1.220 109 F CB -1.041 38.014 39.000 0.092 0.000 0.972 109 F HN 0.243 nan 8.300 nan 0.000 0.487 110 P HA -0.163 nan 4.420 nan 0.000 0.226 110 P C 1.141 178.348 177.300 -0.155 0.000 1.153 110 P CA 1.500 64.623 63.100 0.038 0.000 0.777 110 P CB -0.433 31.238 31.700 -0.050 0.000 0.794 111 F N -0.711 119.233 119.950 -0.011 0.000 2.765 111 F HA 0.207 5.160 4.527 0.710 0.000 0.302 111 F C 1.510 177.272 175.800 -0.064 0.000 1.111 111 F CA -0.119 57.864 58.000 -0.028 0.000 1.359 111 F CB -0.456 38.528 39.000 -0.025 0.000 1.097 111 F HN -0.242 nan 8.300 nan 0.000 0.577 112 L N -0.033 121.198 121.223 0.012 0.000 2.421 112 L HA 0.306 5.071 4.340 0.707 0.000 0.263 112 L C 0.994 177.796 176.870 -0.113 0.000 1.122 112 L CA -0.857 53.932 54.840 -0.084 0.000 0.804 112 L CB 0.902 42.828 42.059 -0.223 0.000 1.150 112 L HN 0.050 nan 8.230 nan 0.000 0.457 113 S N 0.826 116.477 115.700 -0.080 0.000 2.608 113 S HA 0.243 5.138 4.470 0.707 0.000 0.261 113 S C 1.110 175.651 174.600 -0.098 0.000 1.314 113 S CA -0.117 58.044 58.200 -0.065 0.000 0.992 113 S CB 1.317 64.495 63.200 -0.037 0.000 0.935 113 S HN 0.703 nan 8.310 nan 0.000 0.564 114 A N 0.839 123.619 122.820 -0.066 0.000 1.908 114 A HA -0.122 4.622 4.320 0.707 0.000 0.218 114 A C 2.126 179.678 177.584 -0.052 0.000 1.181 114 A CA 1.836 53.839 52.037 -0.057 0.000 0.627 114 A CB -1.176 17.808 19.000 -0.026 0.000 0.818 114 A HN 0.959 nan 8.150 nan 0.000 0.445 115 E N -0.356 119.819 120.200 -0.041 0.000 2.072 115 E HA -0.163 4.611 4.350 0.707 0.000 0.191 115 E C 1.373 177.949 176.600 -0.040 0.000 0.985 115 E CA 1.130 57.513 56.400 -0.028 0.000 0.801 115 E CB -0.160 29.528 29.700 -0.020 0.000 0.750 115 E HN 0.532 nan 8.360 nan 0.000 0.452 116 D N 0.521 120.881 120.400 -0.067 0.000 2.224 116 D HA -0.088 4.976 4.640 0.707 0.000 0.205 116 D C 1.600 177.825 176.300 -0.126 0.000 0.965 116 D CA 0.810 54.762 54.000 -0.081 0.000 0.852 116 D CB 0.026 40.775 40.800 -0.085 0.000 0.947 116 D HN 0.094 nan 8.370 nan 0.000 0.494 117 K N 0.381 120.652 120.400 -0.215 0.000 2.057 117 K HA -0.062 4.682 4.320 0.707 0.000 0.206 117 K C 2.161 178.767 176.600 0.009 0.000 1.050 117 K CA 0.535 56.593 56.287 -0.381 0.000 0.935 117 K CB 0.077 32.273 32.500 -0.506 0.000 0.715 117 K HN -0.024 nan 8.250 nan 0.000 0.439 118 V N 1.870 121.801 119.914 0.029 0.000 2.295 118 V HA -0.264 4.280 4.120 0.707 0.000 0.246 118 V C 2.043 178.193 176.094 0.094 0.000 1.049 118 V CA 1.732 64.084 62.300 0.085 0.000 1.024 118 V CB -0.389 31.463 31.823 0.049 0.000 0.648 118 V HN 0.289 nan 8.190 nan 0.000 0.447 119 K N -0.281 120.152 120.400 0.056 0.000 2.026 119 K HA -0.241 4.503 4.320 0.707 0.000 0.208 119 K C 2.320 178.988 176.600 0.113 0.000 1.048 119 K CA 1.651 57.975 56.287 0.062 0.000 0.929 119 K CB -0.232 32.278 32.500 0.016 0.000 0.713 119 K HN 0.305 nan 8.250 nan 0.000 0.439 120 Q N 1.022 120.890 119.800 0.114 0.000 2.084 120 Q HA -0.173 4.591 4.340 0.707 0.000 0.202 120 Q C 2.150 178.342 176.000 0.321 0.000 0.978 120 Q CA 1.577 57.500 55.803 0.200 0.000 0.844 120 Q CB -0.634 28.219 28.738 0.191 0.000 0.898 120 Q HN 0.401 nan 8.270 nan 0.000 0.426 121 C N -0.309 119.203 119.300 0.352 0.000 2.413 121 C HA -0.054 4.830 4.460 0.707 0.000 0.276 121 C C 2.653 177.737 174.990 0.158 0.000 1.248 121 C CA 1.262 60.442 59.018 0.270 0.000 1.742 121 C CB -1.394 26.505 27.740 0.266 0.000 2.017 121 C HN 0.630 nan 8.230 nan 0.000 0.481 122 A N -0.727 122.182 122.820 0.148 0.000 1.933 122 A HA -0.091 4.653 4.320 0.707 0.000 0.218 122 A C 2.014 179.650 177.584 0.086 0.000 1.175 122 A CA 1.713 53.808 52.037 0.096 0.000 0.628 122 A CB -1.057 17.996 19.000 0.088 0.000 0.814 122 A HN 0.702 nan 8.150 nan 0.000 0.444 123 F N 0.712 120.651 119.950 -0.018 0.000 2.102 123 F HA -0.159 4.791 4.527 0.706 0.000 0.298 123 F C 2.216 177.953 175.800 -0.105 0.000 1.105 123 F CA 2.046 59.998 58.000 -0.079 0.000 1.239 123 F CB -0.300 38.637 39.000 -0.105 0.000 0.991 123 F HN 0.030 nan 8.300 nan 0.000 0.474 124 V N -0.342 119.589 119.914 0.028 0.000 2.307 124 V HA -0.281 4.263 4.120 0.707 0.000 0.245 124 V C 2.402 178.416 176.094 -0.134 0.000 1.045 124 V CA 1.670 63.939 62.300 -0.051 0.000 1.024 124 V CB -0.771 31.114 31.823 0.105 0.000 0.651 124 V HN 0.278 nan 8.190 nan 0.000 0.449 125 V N 0.241 120.108 119.914 -0.078 0.000 2.343 125 V HA -0.266 4.278 4.120 0.707 0.000 0.247 125 V C 2.582 178.595 176.094 -0.135 0.000 1.051 125 V CA 2.279 64.528 62.300 -0.085 0.000 1.036 125 V CB -0.640 31.174 31.823 -0.015 0.000 0.654 125 V HN 0.651 nan 8.190 nan 0.000 0.451 126 E N 0.590 120.694 120.200 -0.160 0.000 2.077 126 E HA -0.207 4.567 4.350 0.707 0.000 0.193 126 E C 2.186 178.632 176.600 -0.256 0.000 0.989 126 E CA 1.416 57.707 56.400 -0.182 0.000 0.800 126 E CB -0.232 29.353 29.700 -0.193 0.000 0.746 126 E HN 0.337 nan 8.360 nan 0.000 0.452 127 K N 0.180 120.361 120.400 -0.365 0.000 2.057 127 K HA -0.039 4.705 4.320 0.707 0.000 0.207 127 K C 2.085 178.568 176.600 -0.196 0.000 1.049 127 K CA 1.169 57.273 56.287 -0.306 0.000 0.931 127 K CB -0.589 31.742 32.500 -0.280 0.000 0.714 127 K HN 0.251 nan 8.250 nan 0.000 0.440 128 A N 1.210 123.859 122.820 -0.285 0.000 1.877 128 A HA -0.161 4.583 4.320 0.707 0.000 0.216 128 A C 2.335 179.485 177.584 -0.722 0.000 1.186 128 A CA 2.645 54.266 52.037 -0.694 0.000 0.620 128 A CB -1.017 17.393 19.000 -0.983 0.000 0.822 128 A HN 0.509 nan 8.150 nan 0.000 0.443 129 T N -2.372 111.996 114.554 -0.309 0.000 2.985 129 T HA -0.053 4.721 4.350 0.707 0.000 0.266 129 T C 1.859 176.618 174.700 0.098 0.000 1.076 129 T CA 1.710 63.841 62.100 0.052 0.000 1.135 129 T CB -0.400 68.580 68.868 0.186 0.000 0.890 129 T HN 0.657 nan 8.240 nan 0.000 0.480 130 S N 0.166 115.829 115.700 -0.062 0.000 2.497 130 S HA 0.294 5.188 4.470 0.707 0.000 0.218 130 S C 1.964 176.475 174.600 -0.148 0.000 1.023 130 S CA -0.199 57.961 58.200 -0.065 0.000 0.913 130 S CB 0.026 63.169 63.200 -0.096 0.000 0.800 130 S HN 0.546 nan 8.310 nan 0.000 0.505 131 R N -0.995 119.340 120.500 -0.275 0.000 2.191 131 R HA 0.312 5.076 4.340 0.707 0.000 0.187 131 R C 1.543 177.525 176.300 -0.529 0.000 1.078 131 R CA 0.217 56.045 56.100 -0.455 0.000 1.139 131 R CB -0.290 29.598 30.300 -0.687 0.000 1.120 131 R HN 0.330 nan 8.270 nan 0.000 0.536 132 Y N 0.044 120.227 120.300 -0.194 0.000 2.153 132 Y HA -0.004 4.972 4.550 0.708 0.000 0.289 132 Y C 2.048 177.919 175.900 -0.049 0.000 1.119 132 Y CA 1.061 59.071 58.100 -0.150 0.000 1.116 132 Y CB -0.525 37.901 38.460 -0.056 0.000 1.004 132 Y HN -0.001 nan 8.280 nan 0.000 0.501 133 F N -0.133 119.724 119.950 -0.156 0.000 2.126 133 F HA -0.117 4.834 4.527 0.707 0.000 0.299 133 F C -0.510 175.004 175.800 -0.477 0.000 1.096 133 F CA 0.604 58.281 58.000 -0.538 0.000 1.255 133 F CB -2.465 35.705 39.000 -1.384 0.000 0.997 133 F HN 0.094 nan 8.300 nan 0.000 0.479 134 P HA -0.121 nan 4.420 nan 0.000 0.217 134 P C 1.634 178.911 177.300 -0.038 0.000 1.150 134 P CA 2.209 65.386 63.100 0.128 0.000 0.832 134 P CB -0.134 31.641 31.700 0.126 0.000 0.787 135 A N -1.374 121.335 122.820 -0.185 0.000 1.877 135 A HA -0.212 4.532 4.320 0.707 0.000 0.216 135 A C 1.954 179.300 177.584 -0.397 0.000 1.186 135 A CA 1.523 53.362 52.037 -0.330 0.000 0.620 135 A CB -1.904 16.794 19.000 -0.502 0.000 0.822 135 A HN 0.132 nan 8.150 nan 0.000 0.443 136 Y N -0.417 119.776 120.300 -0.179 0.000 2.314 136 Y HA -0.055 4.919 4.550 0.706 0.000 0.293 136 Y C 2.390 178.125 175.900 -0.275 0.000 1.129 136 Y CA 1.288 59.204 58.100 -0.306 0.000 1.201 136 Y CB -0.507 37.751 38.460 -0.337 0.000 0.999 136 Y HN 0.463 nan 8.280 nan 0.000 0.541 137 E N 1.099 121.273 120.200 -0.044 0.000 2.077 137 E HA -0.223 4.551 4.350 0.707 0.000 0.193 137 E C 2.150 178.716 176.600 -0.056 0.000 0.989 137 E CA 1.608 58.001 56.400 -0.012 0.000 0.800 137 E CB -0.130 29.675 29.700 0.175 0.000 0.746 137 E HN 0.342 nan 8.360 nan 0.000 0.452 138 K N -0.392 119.965 120.400 -0.071 0.000 2.097 138 K HA -0.106 4.638 4.320 0.707 0.000 0.206 138 K C 1.966 178.476 176.600 -0.150 0.000 1.049 138 K CA 1.340 57.573 56.287 -0.090 0.000 0.933 138 K CB -0.039 32.411 32.500 -0.083 0.000 0.717 138 K HN 0.073 nan 8.250 nan 0.000 0.442 139 V N 1.815 121.606 119.914 -0.206 0.000 2.287 139 V HA -0.274 4.271 4.120 0.707 0.000 0.248 139 V C 2.313 178.107 176.094 -0.500 0.000 1.053 139 V CA 1.686 63.822 62.300 -0.273 0.000 1.027 139 V CB -0.371 31.264 31.823 -0.313 0.000 0.646 139 V HN 0.331 nan 8.190 nan 0.000 0.447 140 L N -0.306 120.686 121.223 -0.385 0.000 2.056 140 L HA -0.199 4.565 4.340 0.707 0.000 0.207 140 L C 2.592 179.297 176.870 -0.275 0.000 1.078 140 L CA 1.936 56.555 54.840 -0.369 0.000 0.749 140 L CB -0.637 41.333 42.059 -0.148 0.000 0.901 140 L HN 0.314 nan 8.230 nan 0.000 0.433 141 K N 0.124 120.422 120.400 -0.169 0.000 2.057 141 K HA -0.198 4.546 4.320 0.707 0.000 0.207 141 K C 1.659 178.210 176.600 -0.082 0.000 1.049 141 K CA 1.681 57.915 56.287 -0.087 0.000 0.931 141 K CB 0.032 32.500 32.500 -0.053 0.000 0.714 141 K HN 0.231 nan 8.250 nan 0.000 0.440 142 D N -0.121 120.204 120.400 -0.125 0.000 2.144 142 D HA -0.153 4.911 4.640 0.707 0.000 0.199 142 D C 1.677 177.990 176.300 0.022 0.000 0.984 142 D CA 1.397 55.364 54.000 -0.056 0.000 0.834 142 D CB -0.109 40.663 40.800 -0.048 0.000 0.955 142 D HN 0.612 nan 8.370 nan 0.000 0.465 143 H N -2.466 116.629 119.070 0.042 0.000 2.740 143 H HA 0.389 5.369 4.556 0.707 0.000 0.265 143 H C 1.428 176.785 175.328 0.049 0.000 0.978 143 H CA 0.506 56.585 56.048 0.052 0.000 1.198 143 H CB -0.150 29.656 29.762 0.073 0.000 1.467 143 H HN 0.029 nan 8.280 nan 0.000 0.511 144 G N 0.554 109.525 108.800 0.284 0.000 2.187 144 G HA2 -0.349 4.035 3.960 0.707 0.000 0.261 144 G HA3 -0.349 4.035 3.960 0.707 0.000 0.261 144 G C -0.033 175.025 174.900 0.262 0.000 1.000 144 G CA 0.659 45.888 45.100 0.214 0.000 0.718 144 G HN 0.626 nan 8.290 nan 0.000 0.519 145 Q N -0.879 119.208 119.800 0.478 0.000 2.193 145 Q HA 0.420 5.184 4.340 0.707 0.000 0.246 145 Q C 0.623 176.732 176.000 0.183 0.000 0.959 145 Q CA -0.717 55.199 55.803 0.189 0.000 0.904 145 Q CB 0.754 29.439 28.738 -0.088 0.000 1.238 145 Q HN 0.111 nan 8.270 nan 0.000 0.469 146 D N -0.050 120.354 120.400 0.007 0.000 2.264 146 D HA -0.009 5.055 4.640 0.707 0.000 0.208 146 D C -0.352 175.723 176.300 -0.375 0.000 0.966 146 D CA 1.205 55.052 54.000 -0.256 0.000 0.864 146 D CB 0.195 40.656 40.800 -0.565 0.000 0.933 146 D HN 0.197 nan 8.370 nan 0.000 0.499 147 F N -0.813 119.269 119.950 0.221 0.000 2.556 147 F HA 0.336 5.287 4.527 0.707 0.000 0.327 147 F C 1.393 177.384 175.800 0.318 0.000 1.059 147 F CA -0.961 57.201 58.000 0.269 0.000 0.953 147 F CB 1.220 40.319 39.000 0.165 0.000 1.227 147 F HN -0.374 nan 8.300 nan 0.000 0.478 148 L N 0.601 122.148 121.223 0.540 0.000 2.046 148 L HA -0.010 4.754 4.340 0.707 0.000 0.208 148 L C -0.064 177.122 176.870 0.527 0.000 1.077 148 L CA 1.009 56.130 54.840 0.468 0.000 0.747 148 L CB -0.282 41.986 42.059 0.349 0.000 0.896 148 L HN 0.273 nan 8.230 nan 0.000 0.432 149 V N -1.227 118.920 119.914 0.389 0.000 2.709 149 V HA 0.521 5.066 4.120 0.707 0.000 0.308 149 V C 0.684 176.862 176.094 0.139 0.000 1.062 149 V CA -0.282 62.170 62.300 0.254 0.000 0.901 149 V CB 1.389 33.342 31.823 0.217 0.000 1.003 149 V HN 0.371 nan 8.190 nan 0.000 0.425 150 G N 3.983 112.825 108.800 0.070 0.000 2.212 150 G HA2 -0.355 4.029 3.960 0.707 0.000 0.267 150 G HA3 -0.355 4.029 3.960 0.707 0.000 0.267 150 G C 0.603 175.517 174.900 0.023 0.000 1.002 150 G CA 1.033 46.151 45.100 0.030 0.000 0.729 150 G HN 1.539 nan 8.290 nan 0.000 0.517 151 N N -1.476 117.261 118.700 0.061 0.000 2.721 151 N HA -0.226 4.939 4.740 0.707 0.000 0.249 151 N C 0.386 175.962 175.510 0.110 0.000 1.072 151 N CA 2.371 55.520 53.050 0.164 0.000 0.710 151 N CB -0.728 37.811 38.487 0.088 0.000 0.993 151 N HN 1.414 nan 8.380 nan 0.000 0.547 152 R N -1.851 118.535 120.500 -0.190 0.000 2.692 152 R HA 0.517 5.282 4.340 0.707 0.000 0.269 152 R C -0.949 174.752 176.300 -1.000 0.000 1.030 152 R CA -1.151 54.493 56.100 -0.761 0.000 0.882 152 R CB 0.378 30.487 30.300 -0.319 0.000 1.250 152 R HN 0.007 nan 8.270 nan 0.000 0.465 153 L N 2.170 122.640 121.223 -1.254 0.000 2.540 153 L HA 0.241 5.005 4.340 0.707 0.000 0.276 153 L C -0.439 176.355 176.870 -0.127 0.000 1.212 153 L CA 1.264 55.790 54.840 -0.522 0.000 0.893 153 L CB 0.768 42.669 42.059 -0.262 0.000 1.138 153 L HN 0.907 nan 8.230 nan 0.000 0.491 154 S N 3.579 119.322 115.700 0.072 0.000 2.697 154 S HA 0.278 5.172 4.470 0.707 0.000 0.289 154 S C 0.180 174.927 174.600 0.246 0.000 1.149 154 S CA -0.554 57.737 58.200 0.152 0.000 0.850 154 S CB 0.239 63.544 63.200 0.176 0.000 1.151 154 S HN 0.775 nan 8.310 nan 0.000 0.491 155 W N 1.656 122.966 121.300 0.018 0.000 2.342 155 W HA -0.004 5.079 4.660 0.704 0.000 0.297 155 W C 2.182 178.733 176.519 0.053 0.000 1.213 155 W CA 2.077 59.413 57.345 -0.015 0.000 1.251 155 W CB -1.177 28.179 29.460 -0.173 0.000 1.136 155 W HN 0.886 nan 8.180 nan 0.000 0.526 156 A N 0.390 123.234 122.820 0.040 0.000 1.940 156 A HA -0.243 4.501 4.320 0.707 0.000 0.219 156 A C 1.834 179.479 177.584 0.103 0.000 1.176 156 A CA 2.129 54.146 52.037 -0.035 0.000 0.631 156 A CB -0.945 18.149 19.000 0.158 0.000 0.814 156 A HN 0.336 nan 8.150 nan 0.000 0.446 157 D N -0.036 120.518 120.400 0.258 0.000 2.117 157 D HA -0.101 4.963 4.640 0.707 0.000 0.198 157 D C 1.894 178.388 176.300 0.322 0.000 0.982 157 D CA 1.304 55.560 54.000 0.428 0.000 0.828 157 D CB -0.300 40.785 40.800 0.474 0.000 0.967 157 D HN 0.549 nan 8.370 nan 0.000 0.464 158 I N 0.393 121.118 120.570 0.259 0.000 2.252 158 I HA -0.227 4.367 4.170 0.707 0.000 0.245 158 I C 2.528 178.697 176.117 0.087 0.000 1.102 158 I CA 0.947 62.392 61.300 0.241 0.000 1.385 158 I CB -0.301 37.902 38.000 0.339 0.000 1.064 158 I HN 0.113 nan 8.210 nan 0.000 0.414 159 H N 0.537 119.587 119.070 -0.033 0.000 2.357 159 H HA -0.151 4.828 4.556 0.705 0.000 0.301 159 H C 2.193 177.360 175.328 -0.269 0.000 1.082 159 H CA 1.513 57.448 56.048 -0.188 0.000 1.342 159 H CB 0.255 29.836 29.762 -0.302 0.000 1.389 159 H HN 0.190 nan 8.280 nan 0.000 0.511 160 L N 0.923 122.060 121.223 -0.143 0.000 2.056 160 L HA -0.131 4.634 4.340 0.707 0.000 0.207 160 L C 2.417 179.198 176.870 -0.149 0.000 1.078 160 L CA 1.153 55.829 54.840 -0.273 0.000 0.749 160 L CB -0.866 40.933 42.059 -0.432 0.000 0.901 160 L HN 0.215 nan 8.230 nan 0.000 0.433 161 L N -0.042 121.183 121.223 0.003 0.000 2.017 161 L HA -0.223 4.541 4.340 0.707 0.000 0.208 161 L C 2.507 179.210 176.870 -0.280 0.000 1.073 161 L CA 2.260 57.096 54.840 -0.005 0.000 0.745 161 L CB -0.934 41.161 42.059 0.061 0.000 0.894 161 L HN 0.577 nan 8.230 nan 0.000 0.432 162 E N -0.540 119.234 120.200 -0.709 0.000 2.085 162 E HA -0.268 4.507 4.350 0.707 0.000 0.194 162 E C 2.051 178.354 176.600 -0.496 0.000 0.994 162 E CA 1.325 57.101 56.400 -1.039 0.000 0.801 162 E CB -0.220 28.525 29.700 -1.592 0.000 0.743 162 E HN 0.621 nan 8.360 nan 0.000 0.453 163 A N 1.104 123.672 122.820 -0.420 0.000 1.902 163 A HA -0.158 4.586 4.320 0.707 0.000 0.217 163 A C 2.199 179.731 177.584 -0.087 0.000 1.181 163 A CA 1.375 53.255 52.037 -0.262 0.000 0.623 163 A CB -0.632 18.205 19.000 -0.272 0.000 0.818 163 A HN 0.361 nan 8.150 nan 0.000 0.443 164 I N -0.269 120.270 120.570 -0.053 0.000 2.208 164 I HA -0.279 4.315 4.170 0.707 0.000 0.245 164 I C 2.361 178.497 176.117 0.031 0.000 1.097 164 I CA 1.227 62.547 61.300 0.034 0.000 1.363 164 I CB -0.324 37.633 38.000 -0.071 0.000 1.051 164 I HN 0.310 nan 8.210 nan 0.000 0.413 165 L N -0.423 120.794 121.223 -0.010 0.000 2.083 165 L HA -0.227 4.537 4.340 0.707 0.000 0.209 165 L C 2.639 179.516 176.870 0.012 0.000 1.083 165 L CA 1.331 56.187 54.840 0.027 0.000 0.752 165 L CB -0.432 41.679 42.059 0.087 0.000 0.899 165 L HN 0.297 nan 8.230 nan 0.000 0.433 166 M N -0.997 118.586 119.600 -0.030 0.000 2.175 166 M HA -0.166 4.738 4.480 0.707 0.000 0.264 166 M C 2.274 178.550 176.300 -0.040 0.000 1.063 166 M CA 1.287 56.557 55.300 -0.049 0.000 1.119 166 M CB -0.225 32.321 32.600 -0.090 0.000 1.377 166 M HN 0.100 nan 8.290 nan 0.000 0.415 167 V N 0.331 120.250 119.914 0.008 0.000 2.358 167 V HA -0.220 4.324 4.120 0.707 0.000 0.246 167 V C 1.958 178.084 176.094 0.053 0.000 1.047 167 V CA 1.731 64.054 62.300 0.039 0.000 1.035 167 V CB -0.678 31.230 31.823 0.142 0.000 0.658 167 V HN 0.474 nan 8.190 nan 0.000 0.452 168 E N -0.083 120.160 120.200 0.072 0.000 2.204 168 E HA -0.231 4.544 4.350 0.707 0.000 0.195 168 E C 2.131 178.744 176.600 0.021 0.000 0.990 168 E CA 1.117 57.551 56.400 0.058 0.000 0.821 168 E CB -0.105 29.627 29.700 0.052 0.000 0.750 168 E HN 0.692 nan 8.360 nan 0.000 0.477 169 E N 0.495 120.692 120.200 -0.004 0.000 2.204 169 E HA -0.134 4.641 4.350 0.707 0.000 0.194 169 E C 1.807 178.377 176.600 -0.051 0.000 0.989 169 E CA 0.656 57.039 56.400 -0.029 0.000 0.824 169 E CB 0.199 29.868 29.700 -0.051 0.000 0.756 169 E HN 0.044 nan 8.360 nan 0.000 0.477 170 K N 0.448 120.811 120.400 -0.062 0.000 2.202 170 K HA 0.067 4.811 4.320 0.707 0.000 0.201 170 K C 0.701 177.296 176.600 -0.009 0.000 1.051 170 K CA 0.551 56.794 56.287 -0.073 0.000 0.977 170 K CB 0.364 32.793 32.500 -0.118 0.000 0.792 170 K HN -0.161 nan 8.250 nan 0.000 0.469 171 K N 0.933 121.344 120.400 0.017 0.000 2.705 171 K HA 0.094 4.839 4.320 0.707 0.000 0.238 171 K C 0.506 177.140 176.600 0.056 0.000 0.996 171 K CA -0.021 56.291 56.287 0.042 0.000 1.007 171 K CB 0.961 33.494 32.500 0.055 0.000 1.206 171 K HN -0.027 nan 8.250 nan 0.000 0.488 172 S N 1.850 117.576 115.700 0.043 0.000 2.402 172 S HA -0.203 4.691 4.470 0.707 0.000 0.233 172 S C 1.031 175.665 174.600 0.056 0.000 1.030 172 S CA 1.671 59.897 58.200 0.043 0.000 1.003 172 S CB -0.311 62.908 63.200 0.030 0.000 0.813 172 S HN 0.727 nan 8.310 nan 0.000 0.477 173 D N 0.760 121.199 120.400 0.065 0.000 2.388 173 D HA 0.430 5.494 4.640 0.707 0.000 0.221 173 D C 1.424 177.797 176.300 0.121 0.000 1.133 173 D CA 0.414 54.459 54.000 0.074 0.000 0.831 173 D CB -0.025 40.808 40.800 0.055 0.000 0.962 173 D HN 0.444 nan 8.370 nan 0.000 0.502 174 A N 0.377 123.292 122.820 0.159 0.000 2.024 174 A HA -0.100 4.644 4.320 0.707 0.000 0.220 174 A C 1.879 179.705 177.584 0.403 0.000 1.164 174 A CA 0.735 52.935 52.037 0.272 0.000 0.643 174 A CB -0.462 18.717 19.000 0.298 0.000 0.806 174 A HN 0.313 nan 8.150 nan 0.000 0.451 175 L N -0.326 121.037 121.223 0.234 0.000 2.591 175 L HA 0.194 4.958 4.340 0.707 0.000 0.228 175 L C 1.240 178.264 176.870 0.257 0.000 1.133 175 L CA 0.405 55.340 54.840 0.158 0.000 0.880 175 L CB -0.528 41.487 42.059 -0.074 0.000 1.033 175 L HN 0.273 nan 8.230 nan 0.000 0.450 176 S N -0.419 115.391 115.700 0.182 0.000 2.537 176 S HA 0.375 5.270 4.470 0.707 0.000 0.286 176 S C 1.360 175.930 174.600 -0.050 0.000 1.299 176 S CA 0.567 58.806 58.200 0.066 0.000 1.067 176 S CB 0.080 63.306 63.200 0.042 0.000 0.864 176 S HN 0.779 nan 8.310 nan 0.000 0.494 177 G N 3.521 112.225 108.800 -0.162 0.000 2.175 177 G HA2 -0.210 4.174 3.960 0.707 0.000 0.244 177 G HA3 -0.210 4.174 3.960 0.707 0.000 0.244 177 G C -0.034 174.466 174.900 -0.667 0.000 0.982 177 G CA 0.148 45.003 45.100 -0.409 0.000 0.641 177 G HN 0.696 nan 8.290 nan 0.000 0.527 178 F N 1.179 121.114 119.950 -0.026 0.000 2.531 178 F HA 0.377 5.329 4.527 0.709 0.000 0.333 178 F C -0.705 175.056 175.800 -0.066 0.000 1.292 178 F CA -1.841 56.127 58.000 -0.052 0.000 1.184 178 F CB 1.501 40.442 39.000 -0.098 0.000 1.426 178 F HN -0.082 nan 8.300 nan 0.000 0.559 179 P HA -0.206 nan 4.420 nan 0.000 0.216 179 P C 1.637 178.960 177.300 0.037 0.000 1.153 179 P CA 1.611 64.727 63.100 0.027 0.000 0.858 179 P CB 0.588 32.287 31.700 -0.001 0.000 0.789 180 L N -1.211 120.037 121.223 0.043 0.000 2.093 180 L HA -0.096 4.668 4.340 0.707 0.000 0.208 180 L C 2.894 179.790 176.870 0.045 0.000 1.085 180 L CA 1.067 55.928 54.840 0.035 0.000 0.755 180 L CB -0.883 41.184 42.059 0.013 0.000 0.904 180 L HN -0.097 nan 8.230 nan 0.000 0.435 181 L N -0.729 120.500 121.223 0.010 0.000 2.141 181 L HA -0.199 4.566 4.340 0.707 0.000 0.209 181 L C 2.646 179.539 176.870 0.038 0.000 1.094 181 L CA 1.085 55.893 54.840 -0.053 0.000 0.763 181 L CB -0.408 41.506 42.059 -0.242 0.000 0.908 181 L HN 0.363 nan 8.230 nan 0.000 0.437 182 Q N -0.243 119.575 119.800 0.029 0.000 2.079 182 Q HA -0.177 4.587 4.340 0.707 0.000 0.200 182 Q C 2.464 178.489 176.000 0.042 0.000 0.974 182 Q CA 1.658 57.476 55.803 0.026 0.000 0.840 182 Q CB -0.216 28.535 28.738 0.021 0.000 0.898 182 Q HN 0.552 nan 8.270 nan 0.000 0.430 183 A N 0.478 123.328 122.820 0.050 0.000 1.898 183 A HA -0.184 4.560 4.320 0.707 0.000 0.216 183 A C 1.865 179.474 177.584 0.043 0.000 1.181 183 A CA 1.067 53.123 52.037 0.033 0.000 0.620 183 A CB -0.787 18.230 19.000 0.027 0.000 0.819 183 A HN 0.482 nan 8.150 nan 0.000 0.442 184 F N 0.967 120.873 119.950 -0.074 0.000 2.126 184 F HA -0.192 4.759 4.527 0.706 0.000 0.299 184 F C 2.176 177.935 175.800 -0.068 0.000 1.096 184 F CA 2.331 60.279 58.000 -0.088 0.000 1.255 184 F CB -0.164 38.782 39.000 -0.091 0.000 0.997 184 F HN 0.225 nan 8.300 nan 0.000 0.479 185 K N 0.676 121.140 120.400 0.107 0.000 2.032 185 K HA -0.242 4.502 4.320 0.707 0.000 0.209 185 K C 2.142 178.692 176.600 -0.083 0.000 1.048 185 K CA 1.947 58.235 56.287 0.002 0.000 0.927 185 K CB -0.222 32.307 32.500 0.048 0.000 0.712 185 K HN 0.300 nan 8.250 nan 0.000 0.441 186 K N 0.126 120.492 120.400 -0.056 0.000 2.057 186 K HA -0.116 4.629 4.320 0.707 0.000 0.207 186 K C 2.400 178.945 176.600 -0.092 0.000 1.049 186 K CA 1.387 57.641 56.287 -0.054 0.000 0.931 186 K CB -0.085 32.395 32.500 -0.032 0.000 0.714 186 K HN 0.167 nan 8.250 nan 0.000 0.440 187 R N 0.518 120.930 120.500 -0.147 0.000 2.070 187 R HA -0.077 4.687 4.340 0.707 0.000 0.233 187 R C 2.280 178.468 176.300 -0.187 0.000 1.137 187 R CA 1.205 57.201 56.100 -0.174 0.000 0.945 187 R CB -0.314 29.839 30.300 -0.246 0.000 0.845 187 R HN 0.144 nan 8.270 nan 0.000 0.430 188 I N 0.772 121.146 120.570 -0.326 0.000 2.286 188 I HA -0.174 4.420 4.170 0.707 0.000 0.248 188 I C 2.055 178.131 176.117 -0.069 0.000 1.115 188 I CA 1.349 62.505 61.300 -0.240 0.000 1.392 188 I CB -1.147 36.561 38.000 -0.486 0.000 1.065 188 I HN 0.048 nan 8.210 nan 0.000 0.418 189 S N 0.649 116.314 115.700 -0.059 0.000 2.447 189 S HA -0.079 4.816 4.470 0.707 0.000 0.233 189 S C 2.075 176.682 174.600 0.011 0.000 1.006 189 S CA 1.024 59.236 58.200 0.020 0.000 0.957 189 S CB -0.075 63.139 63.200 0.024 0.000 0.773 189 S HN 0.417 nan 8.310 nan 0.000 0.507 190 S N 0.848 116.540 115.700 -0.012 0.000 2.501 190 S HA 0.261 5.155 4.470 0.707 0.000 0.220 190 S C 0.650 175.256 174.600 0.009 0.000 0.997 190 S CA -0.059 58.139 58.200 -0.005 0.000 0.919 190 S CB -0.128 63.063 63.200 -0.016 0.000 0.778 190 S HN 0.425 nan 8.310 nan 0.000 0.523 191 I N 3.192 123.774 120.570 0.021 0.000 2.741 191 I HA 0.005 4.600 4.170 0.707 0.000 0.288 191 I C -1.433 174.700 176.117 0.027 0.000 1.192 191 I CA -1.430 59.893 61.300 0.039 0.000 1.426 191 I CB 0.478 38.517 38.000 0.066 0.000 1.367 191 I HN 0.014 nan 8.210 nan 0.000 0.563 192 P HA -0.299 nan 4.420 nan 0.000 0.221 192 P C 1.604 178.906 177.300 0.004 0.000 1.160 192 P CA 2.411 65.516 63.100 0.008 0.000 0.933 192 P CB -0.119 31.583 31.700 0.005 0.000 0.793 193 T N -3.196 111.357 114.554 -0.001 0.000 2.788 193 T HA -0.122 4.652 4.350 0.707 0.000 0.268 193 T C 1.813 176.512 174.700 -0.001 0.000 1.044 193 T CA 1.276 63.367 62.100 -0.015 0.000 1.139 193 T CB -1.296 67.549 68.868 -0.038 0.000 0.867 193 T HN 0.059 nan 8.240 nan 0.000 0.454 194 I N 1.128 121.710 120.570 0.020 0.000 2.406 194 I HA -0.012 4.582 4.170 0.707 0.000 0.249 194 I C 2.837 178.980 176.117 0.044 0.000 1.122 194 I CA 1.087 62.414 61.300 0.045 0.000 1.431 194 I CB -0.339 37.719 38.000 0.097 0.000 1.087 194 I HN 0.238 nan 8.210 nan 0.000 0.424 195 K N 1.874 122.290 120.400 0.027 0.000 2.063 195 K HA -0.262 4.482 4.320 0.707 0.000 0.208 195 K C 2.210 178.808 176.600 -0.004 0.000 1.048 195 K CA 1.669 57.961 56.287 0.010 0.000 0.928 195 K CB -0.047 32.455 32.500 0.004 0.000 0.713 195 K HN 0.126 nan 8.250 nan 0.000 0.442 196 K N -0.298 120.105 120.400 0.006 0.000 2.057 196 K HA -0.171 4.573 4.320 0.707 0.000 0.207 196 K C 1.990 178.594 176.600 0.007 0.000 1.049 196 K CA 1.322 57.609 56.287 -0.001 0.000 0.931 196 K CB -0.240 32.261 32.500 0.002 0.000 0.714 196 K HN 0.137 nan 8.250 nan 0.000 0.440 197 F N 1.385 121.234 119.950 -0.169 0.000 2.234 197 F HA -0.039 4.911 4.527 0.706 0.000 0.299 197 F C 1.460 177.101 175.800 -0.264 0.000 1.087 197 F CA 1.098 58.946 58.000 -0.253 0.000 1.340 197 F CB 0.078 38.843 39.000 -0.391 0.000 1.031 197 F HN -0.026 nan 8.300 nan 0.000 0.500 198 L N -0.524 120.578 121.223 -0.201 0.000 2.554 198 L HA 0.185 4.950 4.340 0.707 0.000 0.226 198 L C 1.321 178.092 176.870 -0.165 0.000 1.137 198 L CA 0.034 54.742 54.840 -0.220 0.000 0.863 198 L CB -0.913 41.100 42.059 -0.078 0.000 0.985 198 L HN 0.067 nan 8.230 nan 0.000 0.451 199 A N 0.213 122.952 122.820 -0.135 0.000 2.313 199 A HA 0.471 5.215 4.320 0.707 0.000 0.261 199 A C -2.198 175.315 177.584 -0.120 0.000 1.090 199 A CA -1.100 50.878 52.037 -0.099 0.000 0.807 199 A CB -0.313 18.648 19.000 -0.066 0.000 1.055 199 A HN -0.068 nan 8.150 nan 0.000 0.492 200 P HA 0.332 nan 4.420 nan 0.000 0.269 200 P C 0.906 178.156 177.300 -0.083 0.000 1.215 200 P CA 1.583 64.633 63.100 -0.083 0.000 0.780 200 P CB 0.612 32.278 31.700 -0.057 0.000 0.898 201 G N 0.743 109.494 108.800 -0.081 0.000 2.179 201 G HA2 -0.251 4.134 3.960 0.707 0.000 0.260 201 G HA3 -0.251 4.134 3.960 0.707 0.000 0.260 201 G C 0.484 175.334 174.900 -0.082 0.000 0.977 201 G CA 0.411 45.470 45.100 -0.069 0.000 0.641 201 G HN 0.830 nan 8.290 nan 0.000 0.533 202 S N -0.734 114.890 115.700 -0.127 0.000 2.641 202 S HA 0.569 5.463 4.470 0.707 0.000 0.261 202 S C 1.017 175.546 174.600 -0.118 0.000 1.257 202 S CA 0.336 58.453 58.200 -0.139 0.000 0.983 202 S CB 1.175 64.214 63.200 -0.268 0.000 0.990 202 S HN 0.285 nan 8.310 nan 0.000 0.572 203 K N -0.289 120.094 120.400 -0.028 0.000 2.458 203 K HA 0.121 4.866 4.320 0.707 0.000 0.194 203 K C 0.794 177.452 176.600 0.096 0.000 1.024 203 K CA -0.165 56.183 56.287 0.102 0.000 1.108 203 K CB 0.013 32.634 32.500 0.201 0.000 0.846 203 K HN 0.468 nan 8.250 nan 0.000 0.518 204 R N 2.140 122.431 120.500 -0.349 0.000 2.570 204 R HA -0.017 4.747 4.340 0.707 0.000 0.277 204 R C -0.363 175.845 176.300 -0.153 0.000 1.039 204 R CA 0.385 56.163 56.100 -0.537 0.000 1.065 204 R CB 0.504 30.055 30.300 -1.249 0.000 0.964 204 R HN -0.198 nan 8.270 nan 0.000 0.428 205 K N 5.296 125.700 120.400 0.006 0.000 2.098 205 K HA 0.391 5.135 4.320 0.707 0.000 0.258 205 K C -2.144 174.449 176.600 -0.012 0.000 0.973 205 K CA -1.888 54.413 56.287 0.022 0.000 0.898 205 K CB 1.404 33.955 32.500 0.084 0.000 1.057 205 K HN 0.559 nan 8.250 nan 0.000 0.447 206 P HA 0.266 nan 4.420 nan 0.000 0.279 206 P C 0.126 177.392 177.300 -0.057 0.000 1.276 206 P CA -0.554 62.520 63.100 -0.043 0.000 0.801 206 P CB 0.628 32.301 31.700 -0.045 0.000 1.127 207 I N 0.479 121.018 120.570 -0.052 0.000 2.752 207 I HA -0.071 4.523 4.170 0.707 0.000 0.289 207 I C 1.056 177.117 176.117 -0.094 0.000 1.197 207 I CA 0.574 61.834 61.300 -0.067 0.000 1.432 207 I CB -0.139 37.830 38.000 -0.050 0.000 1.359 207 I HN 0.270 nan 8.210 nan 0.000 0.571 208 S N 5.252 120.859 115.700 -0.155 0.000 2.560 208 S HA 0.054 4.948 4.470 0.707 0.000 0.284 208 S C -0.155 174.394 174.600 -0.085 0.000 1.327 208 S CA -0.611 57.448 58.200 -0.236 0.000 1.055 208 S CB 0.374 63.314 63.200 -0.433 0.000 0.868 208 S HN 0.672 nan 8.310 nan 0.000 0.506 209 D N 0.590 120.963 120.400 -0.046 0.000 2.689 209 D HA 0.322 5.387 4.640 0.707 0.000 0.255 209 D C 0.172 176.453 176.300 -0.032 0.000 1.113 209 D CA -0.773 53.216 54.000 -0.019 0.000 1.115 209 D CB -0.010 40.784 40.800 -0.011 0.000 1.334 209 D HN 0.215 nan 8.370 nan 0.000 0.621 210 D N -0.618 119.757 120.400 -0.042 0.000 2.178 210 D HA -0.158 4.906 4.640 0.707 0.000 0.201 210 D C 1.575 177.834 176.300 -0.068 0.000 0.980 210 D CA 1.102 55.059 54.000 -0.071 0.000 0.842 210 D CB 0.042 40.813 40.800 -0.047 0.000 0.948 210 D HN 0.500 nan 8.370 nan 0.000 0.472 211 K N -0.164 120.217 120.400 -0.032 0.000 2.057 211 K HA -0.210 4.534 4.320 0.707 0.000 0.207 211 K C 2.250 178.824 176.600 -0.045 0.000 1.049 211 K CA 0.826 57.095 56.287 -0.030 0.000 0.931 211 K CB -0.230 32.265 32.500 -0.008 0.000 0.714 211 K HN 0.094 nan 8.250 nan 0.000 0.440 212 Y N 1.213 121.420 120.300 -0.154 0.000 2.097 212 Y HA -0.255 4.718 4.550 0.704 0.000 0.282 212 Y C 1.900 177.624 175.900 -0.295 0.000 1.152 212 Y CA 1.714 59.700 58.100 -0.191 0.000 1.136 212 Y CB -0.392 37.967 38.460 -0.169 0.000 0.975 212 Y HN -0.148 nan 8.280 nan 0.000 0.498 213 V N 0.930 120.656 119.914 -0.314 0.000 2.287 213 V HA -0.344 4.200 4.120 0.707 0.000 0.248 213 V C 2.388 178.280 176.094 -0.336 0.000 1.053 213 V CA 2.344 64.293 62.300 -0.584 0.000 1.027 213 V CB -0.843 30.589 31.823 -0.652 0.000 0.646 213 V HN 0.553 nan 8.190 nan 0.000 0.447 214 E N -0.132 119.940 120.200 -0.214 0.000 2.085 214 E HA -0.247 4.527 4.350 0.707 0.000 0.194 214 E C 2.173 178.682 176.600 -0.152 0.000 0.994 214 E CA 1.971 58.297 56.400 -0.124 0.000 0.801 214 E CB -0.164 29.492 29.700 -0.073 0.000 0.743 214 E HN 0.616 nan 8.360 nan 0.000 0.453 215 T N 0.224 114.644 114.554 -0.223 0.000 2.777 215 T HA -0.095 4.679 4.350 0.707 0.000 0.266 215 T C 1.895 176.382 174.700 -0.355 0.000 1.040 215 T CA 1.173 63.141 62.100 -0.221 0.000 1.141 215 T CB -0.109 68.639 68.868 -0.200 0.000 0.868 215 T HN 0.034 nan 8.240 nan 0.000 0.444 216 V N 1.486 121.006 119.914 -0.657 0.000 2.295 216 V HA -0.187 4.357 4.120 0.707 0.000 0.246 216 V C 2.592 178.467 176.094 -0.367 0.000 1.049 216 V CA 1.695 63.478 62.300 -0.862 0.000 1.024 216 V CB -0.534 30.787 31.823 -0.837 0.000 0.648 216 V HN 0.373 nan 8.190 nan 0.000 0.447 217 R N -0.505 119.855 120.500 -0.233 0.000 2.092 217 R HA -0.138 4.626 4.340 0.707 0.000 0.231 217 R C 2.529 178.741 176.300 -0.148 0.000 1.119 217 R CA 1.502 57.453 56.100 -0.248 0.000 0.970 217 R CB -0.339 29.837 30.300 -0.206 0.000 0.864 217 R HN 0.441 nan 8.270 nan 0.000 0.440 218 R N 0.540 120.995 120.500 -0.076 0.000 2.073 218 R HA -0.072 4.692 4.340 0.707 0.000 0.229 218 R C 1.896 178.205 176.300 0.014 0.000 1.120 218 R CA 1.151 57.253 56.100 0.004 0.000 0.967 218 R CB 0.034 30.339 30.300 0.009 0.000 0.862 218 R HN 0.041 nan 8.270 nan 0.000 0.436 219 V N 1.053 120.960 119.914 -0.011 0.000 2.323 219 V HA -0.164 4.380 4.120 0.707 0.000 0.244 219 V C 2.127 178.190 176.094 -0.052 0.000 1.041 219 V CA 1.481 63.801 62.300 0.035 0.000 1.025 219 V CB -0.196 31.720 31.823 0.155 0.000 0.656 219 V HN 0.328 nan 8.190 nan 0.000 0.451 220 L N -1.195 119.948 121.223 -0.133 0.000 2.529 220 L HA 0.235 4.999 4.340 0.707 0.000 0.223 220 L C 1.018 177.812 176.870 -0.127 0.000 1.113 220 L CA 0.096 54.824 54.840 -0.188 0.000 0.861 220 L CB -0.188 41.760 42.059 -0.185 0.000 1.012 220 L HN 0.259 nan 8.230 nan 0.000 0.461 221 R N 0.099 120.527 120.500 -0.121 0.000 3.416 221 R HA -0.174 4.590 4.340 0.707 0.000 0.263 221 R C -0.490 175.683 176.300 -0.212 0.000 1.053 221 R CA 0.639 56.709 56.100 -0.050 0.000 0.705 221 R CB -1.729 28.633 30.300 0.104 0.000 1.124 221 R HN 0.381 nan 8.270 nan 0.000 0.444 222 M N -2.086 117.179 119.600 -0.558 0.000 2.948 222 M HA 0.299 5.203 4.480 0.707 0.000 0.278 222 M C -0.459 175.392 176.300 -0.749 0.000 1.293 222 M CA -0.906 53.986 55.300 -0.679 0.000 0.777 222 M CB 1.036 33.083 32.600 -0.923 0.000 1.713 222 M HN 0.055 nan 8.290 nan 0.000 0.444 223 Y N -1.454 118.658 120.300 -0.313 0.000 3.168 223 Y HA -0.256 4.712 4.550 0.695 0.000 0.207 223 Y C 0.093 175.887 175.900 -0.176 0.000 1.280 223 Y CA 0.404 58.336 58.100 -0.280 0.000 1.235 223 Y CB -3.043 35.143 38.460 -0.456 0.000 1.370 223 Y HN 0.513 nan 8.280 nan 0.000 0.537 224 Y N -0.482 119.864 120.300 0.075 0.000 2.519 224 Y HA 0.092 5.068 4.550 0.711 0.000 0.287 224 Y C 1.291 177.235 175.900 0.074 0.000 1.128 224 Y CA 0.954 59.098 58.100 0.074 0.000 1.282 224 Y CB 0.664 39.138 38.460 0.023 0.000 1.027 224 Y HN 0.331 nan 8.280 nan 0.000 0.551 225 D N 0.418 120.937 120.400 0.198 0.000 2.381 225 D HA 0.230 5.295 4.640 0.707 0.000 0.245 225 D C -1.525 174.830 176.300 0.093 0.000 1.297 225 D CA 0.011 54.088 54.000 0.130 0.000 0.931 225 D CB 0.898 41.756 40.800 0.097 0.000 1.334 225 D HN -0.231 nan 8.370 nan 0.000 0.535 226 V N 3.497 123.469 119.914 0.096 0.000 2.481 226 V HA 0.419 4.963 4.120 0.707 0.000 0.286 226 V C 0.495 176.609 176.094 0.033 0.000 1.042 226 V CA -0.507 61.827 62.300 0.056 0.000 0.928 226 V CB 1.717 33.571 31.823 0.051 0.000 0.986 226 V HN 0.256 nan 8.190 nan 0.000 0.462 227 K N 4.570 124.977 120.400 0.011 0.000 2.221 227 K HA 0.610 5.354 4.320 0.707 0.000 0.243 227 K C -2.317 174.266 176.600 -0.029 0.000 0.968 227 K CA -1.886 54.395 56.287 -0.010 0.000 0.846 227 K CB 1.878 34.370 32.500 -0.012 0.000 1.141 227 K HN 0.448 nan 8.250 nan 0.000 0.434 228 P HA 0.000 nan 4.420 nan 0.000 0.216 228 P CA 0.000 63.048 63.100 -0.087 0.000 0.800 228 P CB 0.000 31.643 31.700 -0.095 0.000 0.726