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 1qa7_1_C DATA FIRST_RESID 1 DATA SEQUENCE STLEIAGLVR KNLVQFGVGE KNGSVRWVMN ALGVKDDWLL VPSHAYKFEK DATA SEQUENCE DYEMMEFYFN RGGTYYSISA GNVVIQSLDV GAQDVVLMKV PTIPKFRDIT DATA SEQUENCE QHFIKKGDVP RALNRLATLV TTVNGTPMLI SEGPLKMEEK ATYVHKKNDG DATA SEQUENCE TTVDLTVDQA WRGKGEGLPG MCGGALVSSN QSIQNAILGI HVAGGNSILV DATA SEQUENCE AKLVTQEMFQ NID 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.582 174.600 -0.031 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 2 T N 1.483 116.015 114.554 -0.037 0.000 2.867 2 T HA 0.100 4.450 4.350 -0.000 0.000 0.268 2 T C 1.673 176.342 174.700 -0.051 0.000 1.057 2 T CA 1.571 63.641 62.100 -0.049 0.000 1.136 2 T CB -0.567 68.270 68.868 -0.052 0.000 0.874 2 T HN 0.479 nan 8.240 nan 0.000 0.466 3 L N 0.720 121.918 121.223 -0.042 0.000 2.156 3 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 3 L C 2.754 179.596 176.870 -0.046 0.000 1.095 3 L CA 1.100 55.916 54.840 -0.041 0.000 0.770 3 L CB -0.400 41.640 42.059 -0.032 0.000 0.914 3 L HN 0.353 nan 8.230 nan 0.000 0.439 4 E N 0.757 120.930 120.200 -0.044 0.000 2.077 4 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 4 E C 2.095 178.644 176.600 -0.085 0.000 0.989 4 E CA 1.299 57.668 56.400 -0.051 0.000 0.800 4 E CB 0.181 29.858 29.700 -0.037 0.000 0.746 4 E HN 0.349 nan 8.360 nan 0.000 0.452 5 I N 0.966 121.480 120.570 -0.093 0.000 2.716 5 I HA -0.041 4.129 4.170 -0.000 0.000 0.259 5 I C 2.482 178.527 176.117 -0.120 0.000 1.172 5 I CA 0.884 62.099 61.300 -0.142 0.000 1.478 5 I CB -1.286 36.641 38.000 -0.121 0.000 1.104 5 I HN 0.132 nan 8.210 nan 0.000 0.439 6 A N 1.163 123.932 122.820 -0.086 0.000 1.933 6 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 6 A C 2.479 180.031 177.584 -0.053 0.000 1.175 6 A CA 1.734 53.730 52.037 -0.068 0.000 0.628 6 A CB -1.171 17.796 19.000 -0.055 0.000 0.814 6 A HN 0.401 nan 8.150 nan 0.000 0.444 7 G N 0.280 109.047 108.800 -0.055 0.000 2.421 7 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.216 7 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.216 7 G C 1.499 176.375 174.900 -0.040 0.000 1.171 7 G CA 1.153 46.230 45.100 -0.040 0.000 0.775 7 G HN 0.480 nan 8.290 nan 0.000 0.543 8 L N 0.352 121.527 121.223 -0.081 0.000 2.046 8 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 8 L C 2.899 179.752 176.870 -0.027 0.000 1.077 8 L CA 0.447 55.238 54.840 -0.082 0.000 0.747 8 L CB -0.939 40.988 42.059 -0.220 0.000 0.896 8 L HN 0.054 nan 8.230 nan 0.000 0.432 9 V N -0.098 119.790 119.914 -0.043 0.000 2.237 9 V HA -0.292 3.828 4.120 -0.000 0.000 0.245 9 V C 2.790 178.907 176.094 0.039 0.000 1.046 9 V CA 1.857 64.155 62.300 -0.003 0.000 1.007 9 V CB -0.603 31.199 31.823 -0.036 0.000 0.638 9 V HN 0.374 nan 8.190 nan 0.000 0.445 10 R N 0.127 120.640 120.500 0.022 0.000 2.112 10 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 10 R C 2.336 178.680 176.300 0.074 0.000 1.137 10 R CA 1.662 57.785 56.100 0.038 0.000 0.944 10 R CB -0.314 29.995 30.300 0.015 0.000 0.857 10 R HN 0.463 nan 8.270 nan 0.000 0.435 11 K N -0.100 120.343 120.400 0.072 0.000 2.362 11 K HA -0.081 4.239 4.320 -0.000 0.000 0.200 11 K C 1.046 177.762 176.600 0.193 0.000 1.046 11 K CA 0.901 57.247 56.287 0.099 0.000 0.952 11 K CB -0.074 32.468 32.500 0.070 0.000 0.753 11 K HN 0.162 nan 8.250 nan 0.000 0.466 12 N N -0.012 118.823 118.700 0.224 0.000 2.254 12 N HA 0.032 4.772 4.740 -0.000 0.000 0.190 12 N C -0.411 175.315 175.510 0.360 0.000 1.107 12 N CA -0.058 53.225 53.050 0.388 0.000 0.869 12 N CB 0.275 38.885 38.487 0.206 0.000 0.983 12 N HN -0.046 nan 8.380 nan 0.000 0.487 13 L N 1.347 122.711 121.223 0.234 0.000 2.380 13 L HA 0.323 4.662 4.340 -0.000 0.000 0.273 13 L C 0.074 177.088 176.870 0.241 0.000 1.138 13 L CA -0.524 54.433 54.840 0.195 0.000 0.832 13 L CB 0.781 42.910 42.059 0.116 0.000 1.124 13 L HN -0.019 nan 8.230 nan 0.000 0.454 14 V N 2.042 122.115 119.914 0.265 0.000 3.160 14 V HA 0.700 4.820 4.120 -0.000 0.000 0.310 14 V C -0.838 175.377 176.094 0.202 0.000 1.181 14 V CA -0.981 61.482 62.300 0.272 0.000 1.047 14 V CB 2.120 34.215 31.823 0.454 0.000 1.068 14 V HN 0.704 nan 8.190 nan 0.000 0.441 15 Q N 1.382 121.242 119.800 0.099 0.000 2.222 15 Q HA 0.669 5.009 4.340 -0.000 0.000 0.252 15 Q C -1.173 174.936 176.000 0.182 0.000 0.926 15 Q CA -0.166 55.655 55.803 0.030 0.000 0.899 15 Q CB 1.963 30.499 28.738 -0.336 0.000 1.250 15 Q HN 0.782 nan 8.270 nan 0.000 0.441 16 F N 0.460 120.476 119.950 0.110 0.000 2.469 16 F HA 0.818 5.345 4.527 -0.000 0.000 0.332 16 F C 0.044 175.936 175.800 0.154 0.000 1.103 16 F CA -0.298 57.707 58.000 0.009 0.000 0.979 16 F CB 1.271 40.221 39.000 -0.084 0.000 1.137 16 F HN 0.484 nan 8.300 nan 0.000 0.463 17 G N 3.633 111.901 108.800 -0.887 0.000 2.695 17 G HA2 0.609 4.569 3.960 -0.000 0.000 0.290 17 G HA3 0.609 4.569 3.960 -0.000 0.000 0.290 17 G C -2.031 172.420 174.900 -0.749 0.000 1.410 17 G CA -0.479 44.234 45.100 -0.645 0.000 0.844 17 G HN 1.125 nan 8.290 nan 0.000 0.478 18 V N -1.869 117.827 119.914 -0.363 0.000 3.040 18 V HA 1.085 5.204 4.120 -0.000 0.000 0.312 18 V C 0.320 176.391 176.094 -0.039 0.000 1.115 18 V CA 0.264 62.541 62.300 -0.039 0.000 0.998 18 V CB 1.412 33.318 31.823 0.139 0.000 1.042 18 V HN 2.066 nan 8.190 nan 0.000 0.433 19 G N 1.413 110.286 108.800 0.122 0.000 2.474 19 G HA2 0.486 4.446 3.960 -0.000 0.000 0.234 19 G HA3 0.486 4.446 3.960 -0.000 0.000 0.234 19 G C -1.335 173.643 174.900 0.131 0.000 1.204 19 G CA 0.158 45.287 45.100 0.048 0.000 0.939 19 G HN 1.006 nan 8.290 nan 0.000 0.491 20 E N -0.438 119.824 120.200 0.103 0.000 2.396 20 E HA 0.415 4.765 4.350 -0.000 0.000 0.251 20 E C 0.820 177.520 176.600 0.167 0.000 0.949 20 E CA -0.736 55.722 56.400 0.098 0.000 0.834 20 E CB 1.579 31.307 29.700 0.046 0.000 1.309 20 E HN 0.367 nan 8.360 nan 0.000 0.405 21 K N 0.093 120.559 120.400 0.110 0.000 2.147 21 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 21 K C 0.654 177.320 176.600 0.109 0.000 1.049 21 K CA 0.991 57.356 56.287 0.129 0.000 0.936 21 K CB -0.267 32.266 32.500 0.054 0.000 0.722 21 K HN 0.223 nan 8.250 nan 0.000 0.446 22 N N -0.191 118.543 118.700 0.056 0.000 2.372 22 N HA 0.369 5.109 4.740 -0.000 0.000 0.285 22 N C -0.956 174.553 175.510 -0.002 0.000 1.008 22 N CA 0.040 53.105 53.050 0.024 0.000 0.880 22 N CB 1.899 40.394 38.487 0.014 0.000 1.239 22 N HN 0.213 nan 8.380 nan 0.000 0.484 23 G N 0.742 109.522 108.800 -0.033 0.000 2.326 23 G HA2 0.080 4.040 3.960 -0.000 0.000 0.413 23 G HA3 0.080 4.040 3.960 -0.000 0.000 0.413 23 G C -1.030 173.796 174.900 -0.123 0.000 1.444 23 G CA -0.730 44.336 45.100 -0.057 0.000 1.002 23 G HN 0.612 nan 8.290 nan 0.000 0.649 24 S N -1.404 114.221 115.700 -0.126 0.000 2.561 24 S HA 0.295 4.765 4.470 -0.000 0.000 0.294 24 S C 0.789 175.183 174.600 -0.342 0.000 1.294 24 S CA 0.205 58.292 58.200 -0.188 0.000 1.055 24 S CB 0.258 63.377 63.200 -0.135 0.000 0.819 24 S HN 1.407 nan 8.310 nan 0.000 0.503 25 V N 6.169 125.751 119.914 -0.553 0.000 2.439 25 V HA 0.390 4.510 4.120 -0.000 0.000 0.282 25 V C 0.539 176.088 176.094 -0.908 0.000 1.039 25 V CA -0.574 61.162 62.300 -0.941 0.000 0.913 25 V CB 1.212 32.057 31.823 -1.631 0.000 0.983 25 V HN 0.832 nan 8.190 nan 0.000 0.460 26 R N 4.419 124.520 120.500 -0.665 0.000 2.230 26 R HA 0.241 4.581 4.340 -0.000 0.000 0.337 26 R C -1.082 174.975 176.300 -0.405 0.000 1.063 26 R CA -0.416 55.440 56.100 -0.406 0.000 0.935 26 R CB 0.303 30.495 30.300 -0.180 0.000 1.121 26 R HN 0.703 nan 8.270 nan 0.000 0.486 27 W N 4.811 126.027 121.300 -0.141 0.000 2.419 27 W HA 0.124 4.784 4.660 -0.000 0.000 0.312 27 W C 0.751 177.242 176.519 -0.046 0.000 1.323 27 W CA -0.929 56.335 57.345 -0.135 0.000 1.293 27 W CB 0.847 30.223 29.460 -0.140 0.000 1.324 27 W HN 0.339 nan 8.180 nan 0.000 0.512 28 V N 4.083 124.139 119.914 0.237 0.000 2.403 28 V HA 0.098 4.218 4.120 -0.000 0.000 0.239 28 V C 0.694 176.889 176.094 0.168 0.000 1.041 28 V CA 1.190 63.606 62.300 0.194 0.000 1.051 28 V CB -0.321 31.639 31.823 0.228 0.000 0.704 28 V HN 0.670 nan 8.190 nan 0.000 0.472 29 M N -2.203 117.520 119.600 0.204 0.000 3.815 29 M HA 0.494 4.974 4.480 -0.000 0.000 0.347 29 M C -1.403 174.992 176.300 0.159 0.000 1.626 29 M CA -0.800 54.576 55.300 0.127 0.000 0.844 29 M CB 1.440 34.064 32.600 0.040 0.000 2.202 29 M HN -0.082 nan 8.290 nan 0.000 0.467 30 N N 0.092 118.861 118.700 0.114 0.000 2.538 30 N HA 0.840 5.580 4.740 -0.000 0.000 0.292 30 N C -1.227 174.379 175.510 0.160 0.000 1.262 30 N CA -0.341 52.791 53.050 0.136 0.000 0.976 30 N CB 1.839 40.384 38.487 0.097 0.000 1.161 30 N HN 0.714 nan 8.380 nan 0.000 0.598 31 A N 0.170 123.109 122.820 0.198 0.000 2.594 31 A HA 0.539 4.858 4.320 -0.000 0.000 0.295 31 A C -1.804 175.886 177.584 0.177 0.000 1.071 31 A CA -0.494 51.664 52.037 0.203 0.000 0.685 31 A CB 1.320 20.523 19.000 0.338 0.000 1.285 31 A HN 0.427 nan 8.150 nan 0.000 0.405 32 L N 1.649 122.943 121.223 0.119 0.000 2.305 32 L HA 0.717 5.057 4.340 -0.000 0.000 0.284 32 L C 0.589 177.376 176.870 -0.140 0.000 1.013 32 L CA -0.027 54.844 54.840 0.050 0.000 0.819 32 L CB 1.290 43.426 42.059 0.128 0.000 1.227 32 L HN 0.943 nan 8.230 nan 0.000 0.417 33 G N 3.662 112.117 108.800 -0.576 0.000 2.380 33 G HA2 0.459 4.418 3.960 -0.000 0.000 0.262 33 G HA3 0.459 4.418 3.960 -0.000 0.000 0.262 33 G C 0.611 175.166 174.900 -0.575 0.000 1.243 33 G CA 0.068 44.270 45.100 -1.496 0.000 0.865 33 G HN 0.805 nan 8.290 nan 0.000 0.513 34 V N -0.368 119.418 119.914 -0.214 0.000 3.379 34 V HA 0.493 4.612 4.120 -0.000 0.000 0.249 34 V C 0.471 176.568 176.094 0.004 0.000 1.184 34 V CA 1.120 63.449 62.300 0.047 0.000 1.106 34 V CB -0.926 31.098 31.823 0.336 0.000 0.826 34 V HN 0.958 nan 8.190 nan 0.000 0.465 35 K N -1.970 118.482 120.400 0.086 0.000 2.960 35 K HA 0.344 4.664 4.320 -0.000 0.000 0.296 35 K C -0.771 175.989 176.600 0.267 0.000 1.092 35 K CA -0.154 56.222 56.287 0.149 0.000 0.847 35 K CB 0.249 32.774 32.500 0.040 0.000 1.458 35 K HN -0.049 nan 8.250 nan 0.000 0.359 36 D N 0.327 120.869 120.400 0.237 0.000 3.608 36 D HA -0.239 4.401 4.640 -0.000 0.000 0.152 36 D C -0.428 176.021 176.300 0.249 0.000 0.971 36 D CA 2.305 56.435 54.000 0.216 0.000 1.072 36 D CB -0.891 40.062 40.800 0.255 0.000 0.507 36 D HN 0.886 nan 8.370 nan 0.000 0.520 37 D N -0.527 119.968 120.400 0.157 0.000 2.772 37 D HA 0.342 4.982 4.640 -0.000 0.000 0.272 37 D C -0.598 175.667 176.300 -0.058 0.000 1.314 37 D CA -0.262 53.771 54.000 0.055 0.000 0.835 37 D CB -0.217 40.506 40.800 -0.128 0.000 1.080 37 D HN 0.191 nan 8.370 nan 0.000 0.482 38 W N 0.824 122.171 121.300 0.079 0.000 2.551 38 W HA 0.625 5.285 4.660 -0.000 0.000 0.330 38 W C -0.493 176.004 176.519 -0.038 0.000 1.063 38 W CA -0.786 56.575 57.345 0.026 0.000 1.222 38 W CB 1.185 30.674 29.460 0.048 0.000 1.349 38 W HN -0.186 nan 8.180 nan 0.000 0.536 39 L N 3.528 124.915 121.223 0.274 0.000 2.388 39 L HA 0.525 4.864 4.340 -0.000 0.000 0.264 39 L C -0.632 176.332 176.870 0.156 0.000 0.998 39 L CA -1.092 53.823 54.840 0.125 0.000 0.817 39 L CB 1.488 43.638 42.059 0.151 0.000 1.338 39 L HN 0.181 nan 8.230 nan 0.000 0.414 40 L N 3.229 124.508 121.223 0.092 0.000 2.265 40 L HA 0.561 4.901 4.340 -0.000 0.000 0.288 40 L C -0.833 176.087 176.870 0.083 0.000 1.058 40 L CA -0.535 54.345 54.840 0.067 0.000 0.809 40 L CB 1.297 43.392 42.059 0.060 0.000 1.179 40 L HN 0.315 nan 8.230 nan 0.000 0.429 41 V N 4.308 124.260 119.914 0.062 0.000 2.638 41 V HA 0.408 4.528 4.120 -0.000 0.000 0.306 41 V C -2.450 173.622 176.094 -0.037 0.000 1.052 41 V CA -2.026 60.270 62.300 -0.007 0.000 0.885 41 V CB 2.012 33.796 31.823 -0.064 0.000 0.999 41 V HN 0.552 nan 8.190 nan 0.000 0.424 42 P HA 0.194 nan 4.420 nan 0.000 0.282 42 P C 0.767 177.946 177.300 -0.201 0.000 1.274 42 P CA -0.151 62.911 63.100 -0.064 0.000 0.770 42 P CB 0.990 32.658 31.700 -0.052 0.000 0.867 43 S N 2.079 117.674 115.700 -0.175 0.000 2.555 43 S HA -0.156 4.314 4.470 -0.000 0.000 0.230 43 S C 1.446 175.545 174.600 -0.834 0.000 0.978 43 S CA 0.453 58.296 58.200 -0.595 0.000 0.934 43 S CB -1.090 61.909 63.200 -0.335 0.000 0.766 43 S HN 0.593 nan 8.310 nan 0.000 0.533 44 H N 0.485 119.279 119.070 -0.460 0.000 2.556 44 H HA 0.395 4.951 4.556 -0.000 0.000 0.268 44 H C 1.674 176.909 175.328 -0.154 0.000 0.996 44 H CA 0.675 56.581 56.048 -0.236 0.000 1.157 44 H CB -0.634 29.085 29.762 -0.071 0.000 1.355 44 H HN 0.494 nan 8.280 nan 0.000 0.597 45 A N 1.010 123.533 122.820 -0.495 0.000 2.066 45 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 45 A C 1.636 179.151 177.584 -0.114 0.000 1.157 45 A CA 1.177 53.024 52.037 -0.316 0.000 0.670 45 A CB -0.621 18.085 19.000 -0.490 0.000 0.804 45 A HN 0.669 nan 8.150 nan 0.000 0.453 46 Y N -3.776 116.374 120.300 -0.251 0.000 2.435 46 Y HA 0.418 4.967 4.550 -0.001 0.000 0.270 46 Y C 1.503 177.132 175.900 -0.452 0.000 1.093 46 Y CA -0.155 57.805 58.100 -0.235 0.000 1.226 46 Y CB -0.003 38.252 38.460 -0.341 0.000 1.289 46 Y HN -0.014 nan 8.280 nan 0.000 0.529 47 K N 0.810 120.593 120.400 -1.028 0.000 2.152 47 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 47 K C 0.458 176.686 176.600 -0.619 0.000 1.048 47 K CA 2.022 57.686 56.287 -1.038 0.000 0.933 47 K CB -0.410 31.509 32.500 -0.970 0.000 0.721 47 K HN 0.347 nan 8.250 nan 0.000 0.447 48 F N 1.616 121.555 119.950 -0.019 0.000 2.773 48 F HA 0.071 4.597 4.527 -0.000 0.000 0.304 48 F C 0.438 176.334 175.800 0.159 0.000 1.129 48 F CA 0.054 58.119 58.000 0.107 0.000 1.378 48 F CB 0.033 39.098 39.000 0.109 0.000 1.095 48 F HN -0.204 nan 8.300 nan 0.000 0.565 49 E N 1.819 122.189 120.200 0.283 0.000 2.229 49 E HA 0.099 4.449 4.350 -0.000 0.000 0.283 49 E C 0.056 176.859 176.600 0.339 0.000 1.030 49 E CA -0.400 56.181 56.400 0.301 0.000 0.836 49 E CB 1.291 31.181 29.700 0.318 0.000 1.068 49 E HN 0.134 nan 8.360 nan 0.000 0.401 50 K N 1.864 122.398 120.400 0.223 0.000 2.436 50 K HA -0.071 4.249 4.320 -0.000 0.000 0.275 50 K C -0.488 176.187 176.600 0.126 0.000 0.999 50 K CA 0.213 56.592 56.287 0.153 0.000 0.980 50 K CB 0.270 32.834 32.500 0.106 0.000 0.919 50 K HN 0.384 nan 8.250 nan 0.000 0.484 51 D N 1.775 122.196 120.400 0.035 0.000 2.911 51 D HA -0.239 4.400 4.640 -0.000 0.000 0.227 51 D C 0.587 176.893 176.300 0.009 0.000 1.164 51 D CA 1.349 55.334 54.000 -0.024 0.000 0.782 51 D CB -1.409 39.398 40.800 0.012 0.000 1.094 51 D HN 0.672 nan 8.370 nan 0.000 0.425 52 Y N -0.217 120.155 120.300 0.121 0.000 2.315 52 Y HA -0.092 4.458 4.550 -0.000 0.000 0.288 52 Y C 1.761 177.754 175.900 0.154 0.000 1.154 52 Y CA 1.585 59.804 58.100 0.198 0.000 1.229 52 Y CB -0.729 37.912 38.460 0.301 0.000 0.980 52 Y HN 0.042 nan 8.280 nan 0.000 0.540 53 E N 0.031 120.108 120.200 -0.206 0.000 2.338 53 E HA -0.088 4.261 4.350 -0.000 0.000 0.197 53 E C 1.485 178.032 176.600 -0.087 0.000 1.007 53 E CA 1.122 57.454 56.400 -0.112 0.000 0.849 53 E CB -0.177 29.385 29.700 -0.231 0.000 0.774 53 E HN 0.432 nan 8.360 nan 0.000 0.506 54 M N -0.180 119.383 119.600 -0.061 0.000 2.495 54 M HA 0.208 4.687 4.480 -0.000 0.000 0.237 54 M C 0.291 176.565 176.300 -0.044 0.000 1.131 54 M CA 0.508 55.775 55.300 -0.054 0.000 1.032 54 M CB -0.497 32.081 32.600 -0.036 0.000 1.513 54 M HN 0.122 nan 8.290 nan 0.000 0.488 55 M N -0.532 119.049 119.600 -0.031 0.000 2.310 55 M HA 0.269 4.749 4.480 -0.000 0.000 0.241 55 M C 0.376 176.577 176.300 -0.164 0.000 1.162 55 M CA -0.223 55.068 55.300 -0.016 0.000 0.958 55 M CB 0.709 33.403 32.600 0.157 0.000 1.348 55 M HN -0.091 nan 8.290 nan 0.000 0.541 56 E N 0.282 120.434 120.200 -0.079 0.000 2.212 56 E HA 0.504 4.854 4.350 -0.000 0.000 0.268 56 E C -1.668 174.905 176.600 -0.046 0.000 0.902 56 E CA -0.378 55.904 56.400 -0.196 0.000 0.779 56 E CB 2.045 31.634 29.700 -0.186 0.000 1.172 56 E HN 0.267 nan 8.360 nan 0.000 0.409 57 F N 1.191 120.969 119.950 -0.286 0.000 2.507 57 F HA 0.453 4.979 4.527 -0.001 0.000 0.327 57 F C -0.255 175.195 175.800 -0.585 0.000 1.068 57 F CA -1.005 56.782 58.000 -0.356 0.000 0.965 57 F CB 0.747 39.702 39.000 -0.075 0.000 1.192 57 F HN 0.321 nan 8.300 nan 0.000 0.476 58 Y N 1.064 121.072 120.300 -0.486 0.000 2.499 58 Y HA 0.619 5.169 4.550 -0.000 0.000 0.347 58 Y C -1.103 174.471 175.900 -0.543 0.000 0.987 58 Y CA -1.216 56.722 58.100 -0.269 0.000 1.044 58 Y CB 1.864 40.147 38.460 -0.295 0.000 1.245 58 Y HN 0.247 nan 8.280 nan 0.000 0.461 59 F N 1.556 121.760 119.950 0.422 0.000 2.499 59 F HA 0.311 4.838 4.527 -0.000 0.000 0.333 59 F C -0.169 175.932 175.800 0.503 0.000 1.138 59 F CA -1.379 56.883 58.000 0.436 0.000 0.945 59 F CB 1.230 40.464 39.000 0.390 0.000 1.181 59 F HN 0.374 nan 8.300 nan 0.000 0.435 60 N N 3.154 122.120 118.700 0.442 0.000 2.415 60 N HA 0.193 4.933 4.740 -0.000 0.000 0.246 60 N C -0.768 174.947 175.510 0.342 0.000 1.078 60 N CA -0.280 52.978 53.050 0.346 0.000 0.942 60 N CB 0.438 38.811 38.487 -0.189 0.000 1.140 60 N HN 0.613 nan 8.380 nan 0.000 0.501 61 R N 2.586 123.360 120.500 0.456 0.000 2.312 61 R HA 0.428 4.768 4.340 -0.000 0.000 0.310 61 R C 0.443 176.910 176.300 0.278 0.000 1.064 61 R CA 0.041 56.342 56.100 0.336 0.000 0.983 61 R CB 0.009 30.496 30.300 0.311 0.000 1.139 61 R HN 0.648 nan 8.270 nan 0.000 0.536 62 G N 2.243 111.138 108.800 0.159 0.000 2.246 62 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.273 62 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.273 62 G C 0.785 175.733 174.900 0.079 0.000 1.055 62 G CA 0.340 45.502 45.100 0.102 0.000 0.851 62 G HN 1.453 nan 8.290 nan 0.000 0.500 63 G N -2.562 106.293 108.800 0.092 0.000 2.225 63 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.254 63 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.254 63 G C 0.419 175.236 174.900 -0.138 0.000 0.988 63 G CA 0.839 45.952 45.100 0.021 0.000 0.625 63 G HN 1.688 nan 8.290 nan 0.000 0.527 64 T N 1.441 115.968 114.554 -0.044 0.000 2.795 64 T HA 0.565 4.915 4.350 -0.000 0.000 0.282 64 T C -0.874 173.786 174.700 -0.067 0.000 0.980 64 T CA -0.226 61.729 62.100 -0.242 0.000 1.012 64 T CB 0.977 69.675 68.868 -0.284 0.000 0.936 64 T HN 0.187 nan 8.240 nan 0.000 0.457 65 Y N 2.793 123.021 120.300 -0.121 0.000 2.595 65 Y HA 0.351 4.900 4.550 -0.000 0.000 0.336 65 Y C -0.185 175.756 175.900 0.069 0.000 0.996 65 Y CA -2.185 56.004 58.100 0.147 0.000 1.260 65 Y CB -0.711 37.925 38.460 0.295 0.000 1.108 65 Y HN 0.546 nan 8.280 nan 0.000 0.509 66 Y N 1.140 121.726 120.300 0.477 0.000 2.359 66 Y HA 0.316 4.866 4.550 -0.000 0.000 0.334 66 Y C 0.942 177.030 175.900 0.313 0.000 1.058 66 Y CA -0.187 58.107 58.100 0.323 0.000 1.244 66 Y CB 1.044 39.653 38.460 0.249 0.000 1.187 66 Y HN 0.465 nan 8.280 nan 0.000 0.510 67 S N 4.825 120.641 115.700 0.194 0.000 2.621 67 S HA 0.837 5.307 4.470 -0.000 0.000 0.302 67 S C -1.067 173.509 174.600 -0.041 0.000 1.093 67 S CA -0.650 57.455 58.200 -0.158 0.000 1.017 67 S CB 1.482 64.388 63.200 -0.490 0.000 1.077 67 S HN 0.704 nan 8.310 nan 0.000 0.517 68 I N 1.908 122.420 120.570 -0.095 0.000 2.710 68 I HA 0.328 4.497 4.170 -0.000 0.000 0.290 68 I C -0.717 175.300 176.117 -0.167 0.000 1.318 68 I CA -0.294 60.967 61.300 -0.066 0.000 1.045 68 I CB 2.195 40.202 38.000 0.011 0.000 1.307 68 I HN 0.888 nan 8.210 nan 0.000 0.424 69 S N 5.353 120.943 115.700 -0.183 0.000 2.572 69 S HA 0.295 4.765 4.470 -0.000 0.000 0.279 69 S C 1.256 175.635 174.600 -0.368 0.000 1.341 69 S CA -0.023 58.024 58.200 -0.256 0.000 1.043 69 S CB 1.574 64.673 63.200 -0.169 0.000 0.887 69 S HN 0.783 nan 8.310 nan 0.000 0.516 70 A N 2.647 125.118 122.820 -0.581 0.000 1.940 70 A HA 0.013 4.333 4.320 -0.000 0.000 0.219 70 A C 2.148 179.557 177.584 -0.292 0.000 1.176 70 A CA 1.663 53.264 52.037 -0.726 0.000 0.631 70 A CB -1.440 17.133 19.000 -0.712 0.000 0.814 70 A HN 0.995 nan 8.150 nan 0.000 0.446 71 G N -1.027 107.655 108.800 -0.197 0.000 2.679 71 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.212 71 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.212 71 G C 1.079 175.928 174.900 -0.085 0.000 1.137 71 G CA 0.799 45.836 45.100 -0.107 0.000 0.787 71 G HN 0.729 nan 8.290 nan 0.000 0.534 72 N N -0.549 118.086 118.700 -0.108 0.000 2.220 72 N HA 0.138 4.878 4.740 -0.000 0.000 0.195 72 N C 0.557 176.020 175.510 -0.079 0.000 1.123 72 N CA -0.248 52.752 53.050 -0.084 0.000 0.874 72 N CB 1.161 39.596 38.487 -0.087 0.000 0.995 72 N HN 0.271 nan 8.380 nan 0.000 0.498 73 V N -0.738 119.134 119.914 -0.071 0.000 2.904 73 V HA 0.442 4.562 4.120 -0.000 0.000 0.305 73 V C 0.263 176.337 176.094 -0.034 0.000 1.067 73 V CA -0.605 61.666 62.300 -0.048 0.000 1.044 73 V CB 1.685 33.534 31.823 0.042 0.000 1.050 73 V HN -0.280 nan 8.190 nan 0.000 0.475 74 V N 4.634 124.505 119.914 -0.072 0.000 2.313 74 V HA 0.443 4.563 4.120 -0.000 0.000 0.278 74 V C 0.066 176.222 176.094 0.103 0.000 1.017 74 V CA -0.208 62.092 62.300 0.001 0.000 0.823 74 V CB 0.644 32.447 31.823 -0.033 0.000 1.010 74 V HN 0.756 nan 8.190 nan 0.000 0.443 75 I N 4.431 125.091 120.570 0.150 0.000 2.365 75 I HA 0.429 4.598 4.170 -0.000 0.000 0.291 75 I C -0.012 176.232 176.117 0.211 0.000 1.004 75 I CA -0.119 61.298 61.300 0.196 0.000 1.311 75 I CB 1.529 39.632 38.000 0.171 0.000 1.401 75 I HN 0.575 nan 8.210 nan 0.000 0.491 76 Q N 5.656 125.594 119.800 0.231 0.000 2.290 76 Q HA 0.339 4.679 4.340 -0.000 0.000 0.269 76 Q C -0.867 175.162 176.000 0.049 0.000 1.016 76 Q CA -0.676 55.207 55.803 0.132 0.000 0.754 76 Q CB 1.608 30.402 28.738 0.094 0.000 1.247 76 Q HN 0.702 nan 8.270 nan 0.000 0.451 77 S N 3.799 119.514 115.700 0.026 0.000 2.560 77 S HA 0.108 4.578 4.470 -0.000 0.000 0.284 77 S C 1.090 175.657 174.600 -0.056 0.000 1.327 77 S CA -0.384 57.813 58.200 -0.005 0.000 1.055 77 S CB 0.591 63.790 63.200 -0.001 0.000 0.868 77 S HN 0.785 nan 8.310 nan 0.000 0.506 78 L N 0.988 122.167 121.223 -0.073 0.000 2.072 78 L HA -0.057 4.283 4.340 -0.000 0.000 0.205 78 L C 1.243 178.045 176.870 -0.113 0.000 1.079 78 L CA 1.385 56.151 54.840 -0.124 0.000 0.752 78 L CB -0.350 41.632 42.059 -0.128 0.000 0.906 78 L HN 0.819 nan 8.230 nan 0.000 0.436 79 D N -2.665 117.688 120.400 -0.078 0.000 2.988 79 D HA 0.045 4.685 4.640 -0.000 0.000 0.159 79 D C 1.563 177.834 176.300 -0.049 0.000 1.304 79 D CA -0.146 53.813 54.000 -0.068 0.000 1.564 79 D CB -0.215 40.545 40.800 -0.066 0.000 1.421 79 D HN -0.150 nan 8.370 nan 0.000 0.178 80 V N 0.140 120.029 119.914 -0.042 0.000 2.231 80 V HA 0.160 4.279 4.120 -0.000 0.000 0.239 80 V C 2.073 178.152 176.094 -0.025 0.000 1.035 80 V CA 3.164 65.445 62.300 -0.032 0.000 0.989 80 V CB -0.834 30.971 31.823 -0.031 0.000 0.636 80 V HN 0.820 nan 8.190 nan 0.000 0.457 81 G N -2.295 106.492 108.800 -0.022 0.000 4.397 81 G HA2 0.249 4.208 3.960 -0.000 0.000 0.149 81 G HA3 0.249 4.208 3.960 -0.000 0.000 0.149 81 G C 0.456 175.349 174.900 -0.011 0.000 0.854 81 G CA 0.296 45.389 45.100 -0.012 0.000 0.842 81 G HN 0.780 nan 8.290 nan 0.000 0.432 82 A N 1.548 124.357 122.820 -0.019 0.000 2.545 82 A HA 0.626 4.946 4.320 -0.000 0.000 0.297 82 A C 0.103 177.673 177.584 -0.023 0.000 1.340 82 A CA 0.372 52.396 52.037 -0.022 0.000 1.016 82 A CB 0.118 19.101 19.000 -0.028 0.000 1.122 82 A HN 0.139 nan 8.150 nan 0.000 0.537 83 Q N 1.222 121.012 119.800 -0.017 0.000 2.245 83 Q HA 0.407 4.747 4.340 -0.000 0.000 0.256 83 Q C -0.390 175.595 176.000 -0.025 0.000 0.942 83 Q CA -0.291 55.503 55.803 -0.015 0.000 0.896 83 Q CB 1.831 30.571 28.738 0.003 0.000 1.272 83 Q HN 0.808 nan 8.270 nan 0.000 0.442 84 D N -0.413 119.976 120.400 -0.017 0.000 2.461 84 D HA 0.141 4.781 4.640 -0.000 0.000 0.266 84 D C -0.116 176.193 176.300 0.015 0.000 1.085 84 D CA 0.185 54.176 54.000 -0.015 0.000 0.887 84 D CB 0.755 41.554 40.800 -0.001 0.000 1.309 84 D HN 0.168 nan 8.370 nan 0.000 0.498 85 V N 1.554 121.474 119.914 0.010 0.000 2.709 85 V HA 0.670 4.790 4.120 -0.000 0.000 0.308 85 V C -0.316 175.784 176.094 0.010 0.000 1.062 85 V CA -1.034 61.275 62.300 0.016 0.000 0.901 85 V CB 2.351 34.184 31.823 0.017 0.000 1.003 85 V HN 0.172 nan 8.190 nan 0.000 0.425 86 V N 2.472 122.406 119.914 0.034 0.000 3.158 86 V HA 0.778 4.898 4.120 -0.000 0.000 0.311 86 V C -1.310 174.821 176.094 0.062 0.000 1.181 86 V CA -1.055 61.276 62.300 0.050 0.000 1.054 86 V CB 2.197 34.087 31.823 0.112 0.000 1.085 86 V HN 0.523 nan 8.190 nan 0.000 0.446 87 L N 2.103 123.377 121.223 0.086 0.000 2.325 87 L HA 0.707 5.047 4.340 -0.000 0.000 0.279 87 L C -0.150 176.958 176.870 0.397 0.000 1.054 87 L CA -0.239 54.712 54.840 0.184 0.000 0.804 87 L CB 1.262 43.331 42.059 0.017 0.000 1.200 87 L HN 0.840 nan 8.230 nan 0.000 0.436 88 M N 3.619 123.486 119.600 0.445 0.000 2.327 88 M HA 0.355 4.834 4.480 -0.000 0.000 0.298 88 M C -0.960 175.284 176.300 -0.093 0.000 1.065 88 M CA -0.660 54.779 55.300 0.231 0.000 0.916 88 M CB 1.915 34.633 32.600 0.196 0.000 1.630 88 M HN 0.475 nan 8.290 nan 0.000 0.442 89 K N 3.928 123.929 120.400 -0.665 0.000 2.213 89 K HA 0.635 4.955 4.320 -0.000 0.000 0.270 89 K C -1.358 174.906 176.600 -0.561 0.000 1.002 89 K CA -0.517 55.056 56.287 -1.190 0.000 0.868 89 K CB 1.102 32.488 32.500 -1.857 0.000 1.093 89 K HN 0.563 nan 8.250 nan 0.000 0.454 90 V N 2.915 122.542 119.914 -0.479 0.000 2.501 90 V HA 0.332 4.452 4.120 -0.000 0.000 0.277 90 V C -2.587 173.335 176.094 -0.287 0.000 1.004 90 V CA -1.905 60.186 62.300 -0.349 0.000 0.862 90 V CB 1.343 32.861 31.823 -0.509 0.000 1.035 90 V HN 0.642 nan 8.190 nan 0.000 0.448 91 P HA -0.082 nan 4.420 nan 0.000 0.216 91 P C 1.947 179.173 177.300 -0.124 0.000 1.153 91 P CA 2.574 65.578 63.100 -0.159 0.000 0.848 91 P CB 0.039 31.667 31.700 -0.119 0.000 0.787 92 T N -2.398 112.101 114.554 -0.092 0.000 2.802 92 T HA -0.160 4.189 4.350 -0.000 0.000 0.269 92 T C 1.054 175.702 174.700 -0.087 0.000 1.062 92 T CA 0.763 62.849 62.100 -0.022 0.000 1.133 92 T CB -1.077 67.819 68.868 0.046 0.000 0.852 92 T HN -0.015 nan 8.240 nan 0.000 0.485 93 I N 3.551 124.000 120.570 -0.201 0.000 2.556 93 I HA 0.199 4.369 4.170 -0.000 0.000 0.284 93 I C -2.157 173.716 176.117 -0.408 0.000 1.114 93 I CA -2.350 58.732 61.300 -0.364 0.000 1.418 93 I CB 0.860 38.688 38.000 -0.287 0.000 1.394 93 I HN 0.092 nan 8.210 nan 0.000 0.552 94 P HA 0.092 nan 4.420 nan 0.000 0.271 94 P C -0.846 176.204 177.300 -0.417 0.000 1.216 94 P CA -0.306 62.516 63.100 -0.463 0.000 0.771 94 P CB 0.340 31.724 31.700 -0.525 0.000 0.864 95 K N 2.627 122.877 120.400 -0.249 0.000 2.451 95 K HA 0.157 4.477 4.320 -0.000 0.000 0.280 95 K C -0.044 176.453 176.600 -0.173 0.000 1.020 95 K CA 0.225 56.424 56.287 -0.148 0.000 1.008 95 K CB -0.109 32.369 32.500 -0.038 0.000 0.917 95 K HN 0.326 nan 8.250 nan 0.000 0.478 96 F N 1.892 121.845 119.950 0.004 0.000 2.375 96 F HA 0.193 4.720 4.527 -0.000 0.000 0.333 96 F C 1.208 177.030 175.800 0.036 0.000 1.104 96 F CA -0.484 57.534 58.000 0.031 0.000 1.149 96 F CB 0.754 39.792 39.000 0.064 0.000 1.190 96 F HN 0.410 nan 8.300 nan 0.000 0.533 97 R N 2.089 122.742 120.500 0.256 0.000 2.590 97 R HA 0.030 4.370 4.340 -0.000 0.000 0.274 97 R C -0.605 175.788 176.300 0.154 0.000 1.061 97 R CA -0.666 55.527 56.100 0.156 0.000 1.081 97 R CB 0.442 30.815 30.300 0.121 0.000 0.984 97 R HN 0.595 nan 8.270 nan 0.000 0.448 98 D N 4.403 124.863 120.400 0.100 0.000 2.371 98 D HA 0.034 4.674 4.640 -0.000 0.000 0.256 98 D C 0.563 176.909 176.300 0.078 0.000 1.193 98 D CA -0.185 53.847 54.000 0.053 0.000 0.881 98 D CB 0.554 41.358 40.800 0.006 0.000 1.143 98 D HN 0.607 nan 8.370 nan 0.000 0.473 99 I N 0.415 121.030 120.570 0.074 0.000 3.966 99 I HA 0.154 4.323 4.170 -0.000 0.000 0.324 99 I C 1.534 177.771 176.117 0.200 0.000 1.517 99 I CA -0.440 60.997 61.300 0.227 0.000 1.117 99 I CB 0.251 38.372 38.000 0.201 0.000 1.190 99 I HN 0.201 nan 8.210 nan 0.000 0.466 100 T N -2.194 112.243 114.554 -0.194 0.000 2.881 100 T HA -0.191 4.159 4.350 -0.000 0.000 0.270 100 T C 1.698 176.284 174.700 -0.189 0.000 1.068 100 T CA 1.685 63.370 62.100 -0.691 0.000 1.131 100 T CB -0.286 67.695 68.868 -1.479 0.000 0.871 100 T HN 0.447 nan 8.240 nan 0.000 0.479 101 Q N 0.261 119.989 119.800 -0.120 0.000 2.472 101 Q HA -0.010 4.330 4.340 -0.000 0.000 0.208 101 Q C 1.473 177.352 176.000 -0.202 0.000 0.958 101 Q CA 0.818 56.530 55.803 -0.152 0.000 0.932 101 Q CB -0.243 28.361 28.738 -0.223 0.000 1.007 101 Q HN 0.728 nan 8.270 nan 0.000 0.508 102 H N -1.482 117.640 119.070 0.086 0.000 2.551 102 H HA 0.108 4.664 4.556 -0.000 0.000 0.271 102 H C -0.528 174.792 175.328 -0.013 0.000 0.984 102 H CA -0.112 55.949 56.048 0.022 0.000 1.164 102 H CB 0.263 30.006 29.762 -0.032 0.000 1.437 102 H HN 0.138 nan 8.280 nan 0.000 0.550 103 F N 0.934 120.958 119.950 0.125 0.000 2.389 103 F HA 0.177 4.704 4.527 -0.000 0.000 0.337 103 F C 0.947 176.826 175.800 0.131 0.000 1.112 103 F CA -0.570 57.535 58.000 0.175 0.000 1.192 103 F CB 0.937 40.129 39.000 0.320 0.000 1.185 103 F HN -0.061 nan 8.300 nan 0.000 0.552 104 I N 3.368 124.100 120.570 0.270 0.000 2.752 104 I HA -0.016 4.154 4.170 -0.000 0.000 0.287 104 I C -0.083 176.157 176.117 0.204 0.000 1.188 104 I CA 0.005 61.427 61.300 0.203 0.000 1.427 104 I CB 0.277 38.407 38.000 0.216 0.000 1.365 104 I HN 0.511 nan 8.210 nan 0.000 0.585 105 K N 6.411 126.894 120.400 0.140 0.000 2.205 105 K HA 0.079 4.399 4.320 -0.000 0.000 0.279 105 K C 0.831 177.492 176.600 0.102 0.000 1.027 105 K CA -0.332 56.021 56.287 0.110 0.000 0.932 105 K CB 1.277 33.820 32.500 0.073 0.000 1.032 105 K HN 0.467 nan 8.250 nan 0.000 0.466 106 K N 2.179 122.628 120.400 0.082 0.000 2.173 106 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 106 K C 1.621 178.248 176.600 0.046 0.000 1.046 106 K CA 2.029 58.349 56.287 0.055 0.000 0.929 106 K CB -0.231 32.285 32.500 0.027 0.000 0.720 106 K HN 0.864 nan 8.250 nan 0.000 0.453 107 G N 0.214 109.041 108.800 0.044 0.000 2.448 107 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 107 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 107 G C 0.788 175.717 174.900 0.049 0.000 1.127 107 G CA 0.987 46.109 45.100 0.037 0.000 0.766 107 G HN 0.383 nan 8.290 nan 0.000 0.552 108 D N -0.130 120.312 120.400 0.071 0.000 2.360 108 D HA 0.073 4.713 4.640 -0.000 0.000 0.210 108 D C 2.496 178.870 176.300 0.124 0.000 1.047 108 D CA -0.127 53.924 54.000 0.084 0.000 0.854 108 D CB 0.409 41.256 40.800 0.079 0.000 0.936 108 D HN 0.143 nan 8.370 nan 0.000 0.514 109 V N 1.940 121.940 119.914 0.143 0.000 2.363 109 V HA -0.229 3.891 4.120 -0.000 0.000 0.254 109 V C -0.580 175.649 176.094 0.226 0.000 1.074 109 V CA 1.875 64.306 62.300 0.219 0.000 1.069 109 V CB -1.360 30.508 31.823 0.075 0.000 0.659 109 V HN 0.198 nan 8.190 nan 0.000 0.455 110 P HA -0.065 nan 4.420 nan 0.000 0.222 110 P C 1.366 178.733 177.300 0.111 0.000 1.153 110 P CA 0.881 64.044 63.100 0.106 0.000 0.798 110 P CB -0.107 31.628 31.700 0.059 0.000 0.796 111 R N -0.458 120.102 120.500 0.100 0.000 2.339 111 R HA 0.171 4.511 4.340 -0.000 0.000 0.199 111 R C 1.490 177.832 176.300 0.069 0.000 1.018 111 R CA 1.042 57.186 56.100 0.073 0.000 1.036 111 R CB -0.692 29.640 30.300 0.053 0.000 0.899 111 R HN 0.172 nan 8.270 nan 0.000 0.473 112 A N 0.642 123.532 122.820 0.116 0.000 2.229 112 A HA 0.235 4.555 4.320 -0.000 0.000 0.211 112 A C 0.944 178.569 177.584 0.069 0.000 1.193 112 A CA -0.308 51.750 52.037 0.034 0.000 0.879 112 A CB 0.433 19.404 19.000 -0.048 0.000 0.911 112 A HN 0.021 nan 8.150 nan 0.000 0.492 113 L N 1.039 122.384 121.223 0.204 0.000 2.461 113 L HA 0.074 4.414 4.340 -0.000 0.000 0.272 113 L C 0.139 177.068 176.870 0.099 0.000 1.197 113 L CA 0.275 55.240 54.840 0.209 0.000 0.836 113 L CB -0.177 41.995 42.059 0.189 0.000 1.105 113 L HN 0.523 nan 8.230 nan 0.000 0.477 114 N N 1.451 120.202 118.700 0.085 0.000 2.753 114 N HA -0.199 4.541 4.740 -0.000 0.000 0.251 114 N C 0.003 175.526 175.510 0.022 0.000 1.097 114 N CA 1.041 54.120 53.050 0.048 0.000 0.786 114 N CB -0.529 37.984 38.487 0.043 0.000 1.137 114 N HN 0.631 nan 8.380 nan 0.000 0.566 115 R N -0.198 120.306 120.500 0.008 0.000 2.854 115 R HA 0.594 4.934 4.340 -0.000 0.000 0.271 115 R C 0.445 176.717 176.300 -0.047 0.000 0.996 115 R CA -0.781 55.307 56.100 -0.020 0.000 0.961 115 R CB 1.567 31.852 30.300 -0.027 0.000 1.182 115 R HN -0.040 nan 8.270 nan 0.000 0.479 116 L N 0.964 122.157 121.223 -0.050 0.000 2.475 116 L HA 0.629 4.969 4.340 -0.000 0.000 0.253 116 L C 0.173 176.983 176.870 -0.100 0.000 1.198 116 L CA -0.306 54.497 54.840 -0.062 0.000 0.814 116 L CB 1.064 43.095 42.059 -0.047 0.000 1.134 116 L HN 0.722 nan 8.230 nan 0.000 0.478 117 A N 0.184 122.938 122.820 -0.110 0.000 2.593 117 A HA 0.726 5.045 4.320 -0.000 0.000 0.290 117 A C -0.978 176.539 177.584 -0.112 0.000 1.126 117 A CA -0.432 51.518 52.037 -0.144 0.000 0.695 117 A CB 1.908 20.772 19.000 -0.226 0.000 1.290 117 A HN 0.529 nan 8.150 nan 0.000 0.414 118 T N 1.435 115.920 114.554 -0.115 0.000 2.809 118 T HA 0.484 4.834 4.350 -0.000 0.000 0.284 118 T C -0.788 173.851 174.700 -0.101 0.000 0.992 118 T CA -0.198 61.845 62.100 -0.095 0.000 0.957 118 T CB 0.818 69.636 68.868 -0.082 0.000 0.942 118 T HN 0.765 nan 8.240 nan 0.000 0.439 119 L N 5.832 126.996 121.223 -0.098 0.000 2.281 119 L HA 0.569 4.909 4.340 -0.000 0.000 0.285 119 L C -0.745 176.071 176.870 -0.090 0.000 1.074 119 L CA -0.084 54.696 54.840 -0.100 0.000 0.817 119 L CB 0.555 42.533 42.059 -0.135 0.000 1.168 119 L HN 0.398 nan 8.230 nan 0.000 0.434 120 V N 5.428 125.299 119.914 -0.072 0.000 2.311 120 V HA 0.639 4.759 4.120 -0.000 0.000 0.275 120 V C 0.091 176.164 176.094 -0.035 0.000 1.022 120 V CA -0.195 62.073 62.300 -0.054 0.000 0.830 120 V CB 0.652 32.444 31.823 -0.051 0.000 1.012 120 V HN 0.995 nan 8.190 nan 0.000 0.452 121 T N 2.158 116.690 114.554 -0.037 0.000 2.812 121 T HA 0.660 5.010 4.350 -0.000 0.000 0.294 121 T C -0.481 174.208 174.700 -0.018 0.000 1.159 121 T CA -0.758 61.330 62.100 -0.019 0.000 1.008 121 T CB 2.279 71.127 68.868 -0.033 0.000 1.289 121 T HN 0.487 nan 8.240 nan 0.000 0.514 122 T N 1.038 115.588 114.554 -0.008 0.000 2.893 122 T HA 0.603 4.953 4.350 -0.000 0.000 0.293 122 T C -0.855 173.832 174.700 -0.021 0.000 1.027 122 T CA -0.649 61.443 62.100 -0.014 0.000 0.988 122 T CB 1.595 70.459 68.868 -0.007 0.000 1.043 122 T HN 0.466 nan 8.240 nan 0.000 0.461 123 V N 4.218 124.115 119.914 -0.028 0.000 2.315 123 V HA 0.357 4.476 4.120 -0.000 0.000 0.265 123 V C 0.380 176.449 176.094 -0.042 0.000 1.019 123 V CA -1.169 61.113 62.300 -0.030 0.000 0.824 123 V CB -0.237 31.573 31.823 -0.020 0.000 1.072 123 V HN 1.141 nan 8.190 nan 0.000 0.448 124 N N 2.500 121.157 118.700 -0.072 0.000 2.556 124 N HA -0.233 4.507 4.740 -0.000 0.000 0.288 124 N C 0.780 176.259 175.510 -0.051 0.000 1.226 124 N CA 0.911 53.910 53.050 -0.085 0.000 0.719 124 N CB -0.936 37.503 38.487 -0.080 0.000 0.923 124 N HN 1.501 nan 8.380 nan 0.000 0.544 125 G N 0.772 109.543 108.800 -0.048 0.000 2.166 125 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 125 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 125 G C 0.150 175.036 174.900 -0.023 0.000 0.986 125 G CA 0.953 46.035 45.100 -0.029 0.000 0.683 125 G HN 1.017 nan 8.290 nan 0.000 0.527 126 T N 2.192 116.731 114.554 -0.026 0.000 3.155 126 T HA 0.514 4.864 4.350 -0.000 0.000 0.384 126 T C -2.588 172.099 174.700 -0.022 0.000 1.351 126 T CA -1.077 61.010 62.100 -0.022 0.000 1.198 126 T CB 2.369 71.225 68.868 -0.021 0.000 1.106 126 T HN 0.107 nan 8.240 nan 0.000 0.564 127 P HA 0.245 nan 4.420 nan 0.000 0.268 127 P C -0.493 176.792 177.300 -0.025 0.000 1.205 127 P CA -0.074 63.015 63.100 -0.019 0.000 0.771 127 P CB 0.477 32.167 31.700 -0.016 0.000 0.858 128 M N 3.119 122.700 119.600 -0.031 0.000 2.326 128 M HA 0.394 4.874 4.480 -0.000 0.000 0.306 128 M C -0.706 175.565 176.300 -0.048 0.000 1.054 128 M CA -0.463 54.812 55.300 -0.041 0.000 0.922 128 M CB 1.999 34.569 32.600 -0.050 0.000 1.632 128 M HN 0.118 nan 8.290 nan 0.000 0.436 129 L N 5.158 126.353 121.223 -0.048 0.000 2.417 129 L HA 0.531 4.871 4.340 -0.000 0.000 0.259 129 L C -0.763 176.073 176.870 -0.057 0.000 1.023 129 L CA -0.403 54.405 54.840 -0.053 0.000 0.901 129 L CB 0.963 42.995 42.059 -0.045 0.000 1.227 129 L HN 0.631 nan 8.230 nan 0.000 0.454 130 I N 1.192 121.720 120.570 -0.071 0.000 2.325 130 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 130 I C 0.671 176.746 176.117 -0.069 0.000 1.019 130 I CA 0.029 61.286 61.300 -0.072 0.000 1.302 130 I CB 1.731 39.674 38.000 -0.096 0.000 1.401 130 I HN 0.429 nan 8.210 nan 0.000 0.485 131 S N 6.494 122.161 115.700 -0.055 0.000 2.513 131 S HA 0.351 4.821 4.470 -0.000 0.000 0.276 131 S C -0.295 174.278 174.600 -0.044 0.000 1.254 131 S CA -0.434 57.736 58.200 -0.050 0.000 1.053 131 S CB 0.499 63.675 63.200 -0.040 0.000 0.958 131 S HN 0.760 nan 8.310 nan 0.000 0.491 132 E N 2.702 122.874 120.200 -0.046 0.000 2.449 132 E HA 0.770 5.120 4.350 -0.000 0.000 0.278 132 E C -0.105 176.475 176.600 -0.033 0.000 0.992 132 E CA -1.030 55.351 56.400 -0.032 0.000 0.807 132 E CB 1.055 30.738 29.700 -0.028 0.000 1.350 132 E HN 0.920 nan 8.360 nan 0.000 0.462 133 G N 0.079 108.870 108.800 -0.015 0.000 2.422 133 G HA2 -0.002 3.957 3.960 -0.000 0.000 0.607 133 G HA3 -0.002 3.957 3.960 -0.000 0.000 0.607 133 G C -2.934 171.966 174.900 0.000 0.000 1.270 133 G CA -0.629 44.464 45.100 -0.010 0.000 0.992 133 G HN 0.552 nan 8.290 nan 0.000 0.499 134 P HA 0.479 nan 4.420 nan 0.000 0.271 134 P C 0.356 177.672 177.300 0.027 0.000 1.218 134 P CA -0.425 62.678 63.100 0.005 0.000 0.780 134 P CB 0.454 32.161 31.700 0.012 0.000 0.901 135 L N 2.662 123.900 121.223 0.026 0.000 2.439 135 L HA 0.206 4.546 4.340 -0.000 0.000 0.269 135 L C 0.992 177.960 176.870 0.164 0.000 1.179 135 L CA 0.150 55.045 54.840 0.092 0.000 0.828 135 L CB 0.088 42.174 42.059 0.044 0.000 1.106 135 L HN 0.264 nan 8.230 nan 0.000 0.467 136 K N 3.122 123.641 120.400 0.199 0.000 2.350 136 K HA 0.663 4.983 4.320 -0.000 0.000 0.241 136 K C -0.930 175.794 176.600 0.205 0.000 0.994 136 K CA -0.836 55.549 56.287 0.163 0.000 0.839 136 K CB 2.546 35.105 32.500 0.098 0.000 1.244 136 K HN 0.467 nan 8.250 nan 0.000 0.443 137 M N 0.619 120.272 119.600 0.087 0.000 2.464 137 M HA 0.324 4.804 4.480 -0.000 0.000 0.308 137 M C -1.276 174.994 176.300 -0.050 0.000 1.127 137 M CA -0.060 55.216 55.300 -0.039 0.000 0.913 137 M CB 2.072 34.550 32.600 -0.203 0.000 1.689 137 M HN 0.353 nan 8.290 nan 0.000 0.445 138 E N 2.767 122.923 120.200 -0.073 0.000 2.218 138 E HA 0.182 4.532 4.350 -0.000 0.000 0.263 138 E C -0.423 176.129 176.600 -0.079 0.000 0.879 138 E CA -0.222 56.149 56.400 -0.048 0.000 0.762 138 E CB 1.807 31.501 29.700 -0.010 0.000 1.166 138 E HN 0.862 nan 8.360 nan 0.000 0.415 139 E N 1.889 122.047 120.200 -0.070 0.000 2.097 139 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 139 E C 0.339 176.903 176.600 -0.061 0.000 1.000 139 E CA 1.359 57.714 56.400 -0.074 0.000 0.804 139 E CB 0.237 29.904 29.700 -0.055 0.000 0.740 139 E HN 0.079 nan 8.360 nan 0.000 0.454 140 K N -0.465 119.911 120.400 -0.041 0.000 2.731 140 K HA 0.368 4.688 4.320 -0.000 0.000 0.257 140 K C -1.656 174.938 176.600 -0.011 0.000 1.032 140 K CA -0.162 56.108 56.287 -0.030 0.000 0.983 140 K CB 1.504 33.985 32.500 -0.033 0.000 1.248 140 K HN 0.035 nan 8.250 nan 0.000 0.484 141 A N 2.231 125.060 122.820 0.014 0.000 2.304 141 A HA 0.690 5.009 4.320 -0.000 0.000 0.301 141 A C -0.295 177.320 177.584 0.052 0.000 1.132 141 A CA -0.412 51.654 52.037 0.049 0.000 0.819 141 A CB 0.636 19.687 19.000 0.085 0.000 1.094 141 A HN 0.715 nan 8.150 nan 0.000 0.492 142 T N -0.448 114.126 114.554 0.033 0.000 2.888 142 T HA 0.716 5.065 4.350 -0.000 0.000 0.284 142 T C -0.827 173.893 174.700 0.035 0.000 1.017 142 T CA -0.438 61.626 62.100 -0.060 0.000 1.022 142 T CB 1.091 69.922 68.868 -0.061 0.000 1.013 142 T HN 1.276 nan 8.240 nan 0.000 0.465 143 Y N -0.979 119.297 120.300 -0.039 0.000 2.480 143 Y HA 0.608 5.158 4.550 -0.000 0.000 0.329 143 Y C -1.042 174.848 175.900 -0.015 0.000 1.127 143 Y CA -1.892 56.190 58.100 -0.031 0.000 1.037 143 Y CB 0.122 38.554 38.460 -0.048 0.000 1.320 143 Y HN 0.560 nan 8.280 nan 0.000 0.446 144 V N 4.602 124.622 119.914 0.178 0.000 2.763 144 V HA 0.001 4.121 4.120 -0.000 0.000 0.306 144 V C 1.120 177.399 176.094 0.309 0.000 1.059 144 V CA 1.007 63.388 62.300 0.135 0.000 1.138 144 V CB 0.427 32.301 31.823 0.084 0.000 0.940 144 V HN 1.149 nan 8.190 nan 0.000 0.489 145 H N 3.613 122.744 119.070 0.102 0.000 2.329 145 H HA 0.221 4.776 4.556 -0.000 0.000 0.285 145 H C 1.401 176.775 175.328 0.077 0.000 1.062 145 H CA -0.308 55.841 56.048 0.168 0.000 1.511 145 H CB 0.211 30.050 29.762 0.129 0.000 1.471 145 H HN 0.467 nan 8.280 nan 0.000 0.613 146 K N 0.923 120.980 120.400 -0.572 0.000 2.437 146 K HA -0.151 4.169 4.320 -0.000 0.000 0.263 146 K C 1.045 177.545 176.600 -0.167 0.000 1.065 146 K CA 1.609 57.562 56.287 -0.558 0.000 0.787 146 K CB 0.084 32.303 32.500 -0.469 0.000 0.916 146 K HN 0.640 nan 8.250 nan 0.000 0.628 147 K N -0.899 119.419 120.400 -0.136 0.000 2.836 147 K HA 0.168 4.488 4.320 -0.000 0.000 0.269 147 K C -0.161 176.406 176.600 -0.056 0.000 2.221 147 K CA -0.604 55.650 56.287 -0.056 0.000 1.199 147 K CB -0.233 32.243 32.500 -0.040 0.000 2.572 147 K HN 0.121 nan 8.250 nan 0.000 0.395 148 N N 3.111 121.778 118.700 -0.055 0.000 2.671 148 N HA 0.045 4.785 4.740 -0.000 0.000 0.274 148 N C -1.014 174.461 175.510 -0.058 0.000 1.188 148 N CA 0.232 53.257 53.050 -0.041 0.000 1.065 148 N CB 0.087 38.558 38.487 -0.027 0.000 1.415 148 N HN 0.383 nan 8.380 nan 0.000 0.511 149 D N 0.638 121.005 120.400 -0.055 0.000 5.960 149 D HA -0.136 4.504 4.640 -0.000 0.000 0.238 149 D C 1.312 177.578 176.300 -0.056 0.000 1.276 149 D CA 0.607 54.572 54.000 -0.059 0.000 1.478 149 D CB -0.394 40.383 40.800 -0.038 0.000 1.452 149 D HN 0.613 nan 8.370 nan 0.000 0.809 150 G N 0.727 109.481 108.800 -0.076 0.000 2.497 150 G HA2 0.095 4.055 3.960 -0.000 0.000 0.210 150 G HA3 0.095 4.055 3.960 -0.000 0.000 0.210 150 G C 0.370 175.232 174.900 -0.063 0.000 1.177 150 G CA 0.571 45.637 45.100 -0.058 0.000 0.822 150 G HN 0.470 nan 8.290 nan 0.000 0.550 151 T N -2.342 112.148 114.554 -0.106 0.000 2.933 151 T HA 0.496 4.846 4.350 -0.000 0.000 0.305 151 T C -0.866 173.743 174.700 -0.152 0.000 1.092 151 T CA -0.501 61.537 62.100 -0.103 0.000 1.008 151 T CB 1.911 70.722 68.868 -0.095 0.000 1.102 151 T HN -0.130 nan 8.240 nan 0.000 0.469 152 T N 2.781 117.273 114.554 -0.103 0.000 3.766 152 T HA 0.344 4.693 4.350 -0.000 0.000 0.327 152 T C 0.570 175.217 174.700 -0.087 0.000 1.595 152 T CA -0.361 61.682 62.100 -0.095 0.000 1.204 152 T CB -0.687 68.151 68.868 -0.051 0.000 1.245 152 T HN 0.603 nan 8.240 nan 0.000 0.875 153 V N 2.575 122.410 119.914 -0.132 0.000 2.655 153 V HA 0.116 4.235 4.120 -0.000 0.000 0.300 153 V C 0.320 176.393 176.094 -0.036 0.000 1.044 153 V CA -0.351 61.908 62.300 -0.067 0.000 1.095 153 V CB 0.607 32.335 31.823 -0.158 0.000 0.952 153 V HN 0.599 nan 8.190 nan 0.000 0.485 154 D N 4.702 125.063 120.400 -0.066 0.000 2.427 154 D HA 0.592 5.232 4.640 -0.000 0.000 0.226 154 D C -0.370 175.783 176.300 -0.245 0.000 1.076 154 D CA -0.071 53.836 54.000 -0.154 0.000 0.849 154 D CB 1.016 41.751 40.800 -0.108 0.000 1.052 154 D HN 0.335 nan 8.370 nan 0.000 0.515 155 L N 1.022 121.921 121.223 -0.540 0.000 2.313 155 L HA 0.734 5.074 4.340 -0.000 0.000 0.268 155 L C 0.549 176.939 176.870 -0.800 0.000 1.010 155 L CA -0.954 53.514 54.840 -0.620 0.000 0.814 155 L CB 1.808 43.468 42.059 -0.665 0.000 1.304 155 L HN 0.245 nan 8.230 nan 0.000 0.441 156 T N -1.573 112.728 114.554 -0.421 0.000 2.916 156 T HA 0.709 5.058 4.350 -0.000 0.000 0.298 156 T C -0.769 173.897 174.700 -0.057 0.000 1.031 156 T CA -0.701 61.266 62.100 -0.221 0.000 0.993 156 T CB 1.605 70.394 68.868 -0.132 0.000 1.045 156 T HN 0.234 nan 8.240 nan 0.000 0.454 157 V N 2.704 122.653 119.914 0.059 0.000 2.435 157 V HA 0.440 4.560 4.120 -0.000 0.000 0.290 157 V C -0.168 175.928 176.094 0.002 0.000 1.030 157 V CA -0.871 61.465 62.300 0.060 0.000 0.881 157 V CB 1.574 33.460 31.823 0.105 0.000 0.983 157 V HN 0.944 nan 8.190 nan 0.000 0.445 158 D N 4.417 124.804 120.400 -0.023 0.000 2.280 158 D HA 0.275 4.914 4.640 -0.000 0.000 0.243 158 D C -0.069 176.189 176.300 -0.071 0.000 1.129 158 D CA 0.076 54.048 54.000 -0.046 0.000 0.848 158 D CB 1.157 41.929 40.800 -0.047 0.000 1.107 158 D HN 0.653 nan 8.370 nan 0.000 0.471 159 Q N -0.055 119.683 119.800 -0.102 0.000 2.447 159 Q HA -0.153 4.187 4.340 -0.000 0.000 0.316 159 Q C -1.161 174.711 176.000 -0.213 0.000 1.448 159 Q CA 0.195 55.890 55.803 -0.180 0.000 0.804 159 Q CB -1.129 27.502 28.738 -0.177 0.000 1.107 159 Q HN 0.569 nan 8.270 nan 0.000 0.373 160 A N 0.400 123.124 122.820 -0.160 0.000 2.355 160 A HA 0.727 5.047 4.320 -0.000 0.000 0.324 160 A C -0.728 176.826 177.584 -0.050 0.000 1.117 160 A CA -0.627 51.360 52.037 -0.083 0.000 0.785 160 A CB 0.741 19.746 19.000 0.008 0.000 1.254 160 A HN 0.336 nan 8.150 nan 0.000 0.453 161 W N 0.780 122.080 121.300 -0.001 0.000 2.237 161 W HA 0.650 5.309 4.660 -0.000 0.000 0.335 161 W C 0.691 177.208 176.519 -0.002 0.000 1.230 161 W CA -0.164 57.184 57.345 0.004 0.000 1.253 161 W CB 0.785 30.252 29.460 0.012 0.000 1.129 161 W HN 0.511 nan 8.180 nan 0.000 0.590 162 R N 1.273 121.940 120.500 0.278 0.000 2.514 162 R HA 0.598 4.938 4.340 -0.000 0.000 0.296 162 R C -0.445 175.931 176.300 0.126 0.000 1.012 162 R CA -0.786 55.403 56.100 0.149 0.000 0.897 162 R CB 1.802 32.164 30.300 0.105 0.000 1.184 162 R HN 0.713 nan 8.270 nan 0.000 0.440 163 G N 2.017 110.869 108.800 0.087 0.000 2.662 163 G HA2 0.251 4.211 3.960 -0.000 0.000 0.302 163 G HA3 0.251 4.211 3.960 -0.000 0.000 0.302 163 G C -1.237 173.688 174.900 0.043 0.000 1.389 163 G CA -0.679 44.453 45.100 0.054 0.000 0.998 163 G HN 0.417 nan 8.290 nan 0.000 0.502 164 K N 1.006 121.425 120.400 0.031 0.000 2.412 164 K HA 0.571 4.890 4.320 -0.000 0.000 0.281 164 K C 0.310 176.918 176.600 0.015 0.000 1.027 164 K CA 0.393 56.694 56.287 0.024 0.000 0.989 164 K CB 0.492 33.003 32.500 0.018 0.000 0.935 164 K HN 0.918 nan 8.250 nan 0.000 0.475 165 G N 2.646 111.456 108.800 0.017 0.000 2.338 165 G HA2 0.170 4.130 3.960 -0.000 0.000 0.295 165 G HA3 0.170 4.130 3.960 -0.000 0.000 0.295 165 G C -2.013 172.894 174.900 0.012 0.000 1.461 165 G CA -0.821 44.283 45.100 0.006 0.000 0.817 165 G HN 0.542 nan 8.290 nan 0.000 0.556 166 E N 0.198 120.398 120.200 0.000 0.000 2.191 166 E HA 0.633 4.983 4.350 -0.000 0.000 0.263 166 E C -0.136 176.457 176.600 -0.012 0.000 0.881 166 E CA -0.949 55.453 56.400 0.003 0.000 0.757 166 E CB 1.881 31.582 29.700 0.001 0.000 1.147 166 E HN 0.998 nan 8.360 nan 0.000 0.414 167 G N 3.234 112.032 108.800 -0.004 0.000 2.452 167 G HA2 0.532 4.492 3.960 -0.000 0.000 0.324 167 G HA3 0.532 4.492 3.960 -0.000 0.000 0.324 167 G C -0.083 174.807 174.900 -0.016 0.000 1.214 167 G CA -0.849 44.230 45.100 -0.035 0.000 0.947 167 G HN 0.377 nan 8.290 nan 0.000 0.478 168 L N 1.496 122.699 121.223 -0.034 0.000 2.456 168 L HA 0.353 4.692 4.340 -0.000 0.000 0.257 168 L C -1.974 174.892 176.870 -0.007 0.000 1.162 168 L CA -1.587 53.243 54.840 -0.017 0.000 0.808 168 L CB 0.790 42.835 42.059 -0.024 0.000 1.136 168 L HN 0.252 nan 8.230 nan 0.000 0.466 169 P HA 0.204 nan 4.420 nan 0.000 0.274 169 P C 0.634 177.947 177.300 0.022 0.000 1.246 169 P CA 0.195 63.311 63.100 0.028 0.000 0.795 169 P CB 0.775 32.491 31.700 0.027 0.000 1.006 170 G N -0.131 108.694 108.800 0.042 0.000 2.205 170 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.261 170 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.261 170 G C 1.053 175.971 174.900 0.031 0.000 0.980 170 G CA 0.487 45.610 45.100 0.038 0.000 0.632 170 G HN 0.453 nan 8.290 nan 0.000 0.533 171 M N 0.077 119.685 119.600 0.013 0.000 2.358 171 M HA -0.001 4.479 4.480 -0.000 0.000 0.264 171 M C 1.399 177.745 176.300 0.076 0.000 1.064 171 M CA 0.611 55.881 55.300 -0.050 0.000 1.093 171 M CB -0.256 32.189 32.600 -0.258 0.000 1.401 171 M HN 0.409 nan 8.290 nan 0.000 0.440 172 C N 1.131 120.535 119.300 0.174 0.000 2.642 172 C HA 0.282 4.741 4.460 -0.000 0.000 0.420 172 C C 1.707 176.759 174.990 0.103 0.000 1.349 172 C CA 0.783 59.913 59.018 0.187 0.000 1.821 172 C CB -0.409 27.380 27.740 0.081 0.000 2.637 172 C HN 0.902 nan 8.230 nan 0.000 0.605 173 G N 2.903 111.768 108.800 0.109 0.000 2.175 173 G HA2 -0.111 3.848 3.960 -0.000 0.000 0.244 173 G HA3 -0.111 3.848 3.960 -0.000 0.000 0.244 173 G C 0.436 175.396 174.900 0.099 0.000 0.982 173 G CA 0.154 45.304 45.100 0.085 0.000 0.641 173 G HN 1.228 nan 8.290 nan 0.000 0.527 174 G N -0.072 108.788 108.800 0.098 0.000 2.651 174 G HA2 0.683 4.642 3.960 -0.000 0.000 0.260 174 G HA3 0.683 4.642 3.960 -0.000 0.000 0.260 174 G C 0.288 175.232 174.900 0.074 0.000 1.216 174 G CA 0.537 45.674 45.100 0.062 0.000 0.913 174 G HN 1.571 nan 8.290 nan 0.000 0.535 175 A N -0.394 122.447 122.820 0.034 0.000 2.317 175 A HA 0.596 4.916 4.320 -0.000 0.000 0.327 175 A C -0.629 176.925 177.584 -0.049 0.000 1.178 175 A CA -0.558 51.484 52.037 0.008 0.000 0.817 175 A CB 1.445 20.434 19.000 -0.019 0.000 1.189 175 A HN 0.823 nan 8.150 nan 0.000 0.489 176 L N 3.682 124.865 121.223 -0.068 0.000 2.265 176 L HA 0.583 4.922 4.340 -0.000 0.000 0.288 176 L C -0.745 176.006 176.870 -0.199 0.000 1.058 176 L CA 0.128 54.885 54.840 -0.138 0.000 0.809 176 L CB 1.112 43.067 42.059 -0.174 0.000 1.179 176 L HN 0.381 nan 8.230 nan 0.000 0.429 177 V N 4.536 124.339 119.914 -0.184 0.000 2.448 177 V HA 0.403 4.523 4.120 -0.000 0.000 0.295 177 V C 0.318 176.304 176.094 -0.178 0.000 1.025 177 V CA -0.588 61.605 62.300 -0.178 0.000 0.859 177 V CB 1.675 33.416 31.823 -0.138 0.000 0.988 177 V HN 0.861 nan 8.190 nan 0.000 0.431 178 S N 2.702 118.294 115.700 -0.181 0.000 2.562 178 S HA 0.111 4.581 4.470 -0.000 0.000 0.281 178 S C 1.257 175.792 174.600 -0.107 0.000 1.333 178 S CA -0.210 57.893 58.200 -0.161 0.000 1.052 178 S CB 0.930 64.045 63.200 -0.142 0.000 0.884 178 S HN 0.816 nan 8.310 nan 0.000 0.506 179 S N 3.080 118.722 115.700 -0.097 0.000 2.593 179 S HA 0.075 4.545 4.470 -0.000 0.000 0.217 179 S C 0.564 175.134 174.600 -0.050 0.000 0.966 179 S CA -0.171 57.989 58.200 -0.067 0.000 0.914 179 S CB -0.310 62.853 63.200 -0.062 0.000 0.776 179 S HN 0.727 nan 8.310 nan 0.000 0.523 180 N N 2.495 121.165 118.700 -0.051 0.000 2.402 180 N HA 0.112 4.852 4.740 -0.000 0.000 0.252 180 N C 1.002 176.498 175.510 -0.023 0.000 1.118 180 N CA 0.010 53.041 53.050 -0.032 0.000 0.945 180 N CB 0.479 38.950 38.487 -0.027 0.000 1.147 180 N HN 0.266 nan 8.380 nan 0.000 0.495 181 Q N 1.595 121.385 119.800 -0.017 0.000 2.124 181 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 181 Q C 1.223 177.221 176.000 -0.003 0.000 0.977 181 Q CA 1.617 57.414 55.803 -0.010 0.000 0.850 181 Q CB -0.091 28.642 28.738 -0.009 0.000 0.901 181 Q HN 0.706 nan 8.270 nan 0.000 0.429 182 S N 1.383 117.082 115.700 -0.001 0.000 2.500 182 S HA -0.064 4.406 4.470 -0.000 0.000 0.239 182 S C 1.853 176.458 174.600 0.008 0.000 0.989 182 S CA 0.882 59.085 58.200 0.004 0.000 0.951 182 S CB -0.482 62.722 63.200 0.006 0.000 0.759 182 S HN 0.506 nan 8.310 nan 0.000 0.523 183 I N -1.115 119.459 120.570 0.006 0.000 3.941 183 I HA 0.215 4.385 4.170 -0.000 0.000 0.335 183 I C -0.137 175.986 176.117 0.010 0.000 1.402 183 I CA -0.414 60.894 61.300 0.012 0.000 1.112 183 I CB -0.354 37.657 38.000 0.018 0.000 1.043 183 I HN 0.016 nan 8.210 nan 0.000 0.395 184 Q N 0.765 120.569 119.800 0.008 0.000 2.487 184 Q HA -0.273 4.067 4.340 -0.000 0.000 0.279 184 Q C -0.337 175.671 176.000 0.012 0.000 1.228 184 Q CA 1.064 56.877 55.803 0.016 0.000 0.873 184 Q CB -3.299 25.457 28.738 0.029 0.000 1.260 184 Q HN 0.948 nan 8.270 nan 0.000 0.471 185 N N -1.487 117.205 118.700 -0.013 0.000 2.699 185 N HA -0.136 4.604 4.740 -0.000 0.000 0.256 185 N C 0.212 175.692 175.510 -0.050 0.000 0.993 185 N CA 0.947 53.973 53.050 -0.040 0.000 0.759 185 N CB -0.896 37.565 38.487 -0.042 0.000 0.906 185 N HN 0.846 nan 8.380 nan 0.000 0.541 186 A N 0.025 122.822 122.820 -0.038 0.000 2.507 186 A HA 0.345 4.665 4.320 -0.000 0.000 0.235 186 A C 0.704 178.212 177.584 -0.126 0.000 1.070 186 A CA -0.102 51.909 52.037 -0.044 0.000 0.768 186 A CB 0.274 19.276 19.000 0.004 0.000 1.011 186 A HN 0.405 nan 8.150 nan 0.000 0.502 187 I N 1.529 121.962 120.570 -0.229 0.000 2.496 187 I HA 0.051 4.221 4.170 -0.000 0.000 0.285 187 I C 0.846 176.809 176.117 -0.258 0.000 1.080 187 I CA 0.207 61.273 61.300 -0.389 0.000 1.404 187 I CB 0.657 38.139 38.000 -0.864 0.000 1.403 187 I HN 0.602 nan 8.210 nan 0.000 0.539 188 L N 5.281 126.408 121.223 -0.160 0.000 2.609 188 L HA 0.501 4.841 4.340 -0.000 0.000 0.230 188 L C 1.003 178.061 176.870 0.313 0.000 1.087 188 L CA 0.023 54.885 54.840 0.038 0.000 0.874 188 L CB -0.205 41.613 42.059 -0.403 0.000 1.114 188 L HN 0.888 nan 8.230 nan 0.000 0.488 189 G N 0.134 109.050 108.800 0.194 0.000 2.351 189 G HA2 0.256 4.215 3.960 -0.000 0.000 0.279 189 G HA3 0.256 4.215 3.960 -0.000 0.000 0.279 189 G C -1.901 173.118 174.900 0.197 0.000 1.297 189 G CA -0.704 44.581 45.100 0.307 0.000 0.886 189 G HN -0.190 nan 8.290 nan 0.000 0.493 190 I N 0.633 121.319 120.570 0.193 0.000 2.545 190 I HA 0.350 4.519 4.170 -0.000 0.000 0.292 190 I C -0.258 175.946 176.117 0.146 0.000 1.040 190 I CA -0.706 60.687 61.300 0.156 0.000 1.068 190 I CB 1.590 39.672 38.000 0.138 0.000 1.251 190 I HN 0.719 nan 8.210 nan 0.000 0.424 191 H N 4.799 123.893 119.070 0.040 0.000 2.803 191 H HA 0.276 4.832 4.556 -0.000 0.000 0.330 191 H C 0.667 176.006 175.328 0.017 0.000 1.057 191 H CA 0.361 56.418 56.048 0.015 0.000 1.458 191 H CB 1.082 30.845 29.762 0.001 0.000 1.470 191 H HN 0.379 nan 8.280 nan 0.000 0.560 192 V N 1.537 121.191 119.914 -0.434 0.000 3.497 192 V HA 0.659 4.779 4.120 -0.000 0.000 0.272 192 V C 0.430 176.180 176.094 -0.574 0.000 1.474 192 V CA 0.493 62.607 62.300 -0.310 0.000 1.025 192 V CB -0.289 31.401 31.823 -0.221 0.000 0.820 192 V HN 0.795 nan 8.190 nan 0.000 0.437 193 A N -0.806 121.473 122.820 -0.902 0.000 2.612 193 A HA 0.937 5.257 4.320 -0.000 0.000 0.293 193 A C -0.338 177.003 177.584 -0.405 0.000 1.075 193 A CA -0.053 51.604 52.037 -0.633 0.000 0.680 193 A CB 1.283 19.687 19.000 -0.994 0.000 1.279 193 A HN 1.437 nan 8.150 nan 0.000 0.411 194 G N -1.138 107.631 108.800 -0.053 0.000 2.698 194 G HA2 0.937 4.896 3.960 -0.000 0.000 0.293 194 G HA3 0.937 4.896 3.960 -0.000 0.000 0.293 194 G C -0.248 174.693 174.900 0.069 0.000 1.437 194 G CA 0.076 45.238 45.100 0.103 0.000 0.852 194 G HN 2.549 nan 8.290 nan 0.000 0.499 195 G N -0.261 108.576 108.800 0.062 0.000 2.348 195 G HA2 0.345 4.305 3.960 -0.000 0.000 0.606 195 G HA3 0.345 4.305 3.960 -0.000 0.000 0.606 195 G C 0.068 174.992 174.900 0.040 0.000 1.466 195 G CA 0.164 45.292 45.100 0.047 0.000 0.950 195 G HN 1.593 nan 8.290 nan 0.000 0.657 196 N N -0.493 118.226 118.700 0.032 0.000 2.747 196 N HA -0.305 4.435 4.740 -0.000 0.000 0.249 196 N C 1.070 176.596 175.510 0.028 0.000 1.107 196 N CA 2.439 55.506 53.050 0.028 0.000 0.707 196 N CB -0.740 37.766 38.487 0.032 0.000 1.054 196 N HN 2.372 nan 8.380 nan 0.000 0.555 197 S N -1.571 114.145 115.700 0.028 0.000 2.857 197 S HA -0.236 4.234 4.470 -0.000 0.000 0.268 197 S C 0.021 174.641 174.600 0.032 0.000 1.297 197 S CA 1.411 59.627 58.200 0.026 0.000 1.280 197 S CB -1.748 61.464 63.200 0.021 0.000 1.562 197 S HN 0.669 nan 8.310 nan 0.000 0.661 198 I N 0.963 121.557 120.570 0.040 0.000 2.689 198 I HA 0.718 4.888 4.170 -0.000 0.000 0.299 198 I C -0.931 175.223 176.117 0.063 0.000 1.059 198 I CA -1.527 59.801 61.300 0.047 0.000 1.055 198 I CB 1.641 39.668 38.000 0.044 0.000 1.243 198 I HN 0.276 nan 8.210 nan 0.000 0.425 199 L N 7.081 128.354 121.223 0.083 0.000 2.322 199 L HA 0.641 4.981 4.340 -0.000 0.000 0.281 199 L C -0.816 176.103 176.870 0.082 0.000 1.014 199 L CA -0.991 53.940 54.840 0.151 0.000 0.815 199 L CB 1.727 43.930 42.059 0.240 0.000 1.247 199 L HN 0.339 nan 8.230 nan 0.000 0.421 200 V N 1.859 121.737 119.914 -0.060 0.000 2.513 200 V HA 0.836 4.956 4.120 -0.000 0.000 0.299 200 V C 0.106 176.118 176.094 -0.136 0.000 1.035 200 V CA -0.437 61.804 62.300 -0.097 0.000 0.889 200 V CB 1.612 33.294 31.823 -0.235 0.000 0.988 200 V HN 0.905 nan 8.190 nan 0.000 0.440 201 A N 3.553 126.409 122.820 0.059 0.000 2.413 201 A HA 0.857 5.176 4.320 -0.000 0.000 0.307 201 A C -0.713 176.984 177.584 0.188 0.000 1.087 201 A CA -0.921 51.189 52.037 0.122 0.000 0.750 201 A CB 1.705 20.828 19.000 0.204 0.000 1.296 201 A HN 0.777 nan 8.150 nan 0.000 0.423 202 K N 1.179 121.669 120.400 0.150 0.000 2.258 202 K HA 0.449 4.769 4.320 -0.000 0.000 0.284 202 K C -0.509 176.229 176.600 0.230 0.000 1.051 202 K CA -0.344 56.019 56.287 0.126 0.000 0.923 202 K CB 0.541 33.083 32.500 0.070 0.000 1.046 202 K HN 0.719 nan 8.250 nan 0.000 0.474 203 L N 5.031 126.327 121.223 0.122 0.000 2.455 203 L HA 0.309 4.649 4.340 -0.000 0.000 0.272 203 L C -1.254 175.703 176.870 0.146 0.000 1.174 203 L CA 0.319 55.262 54.840 0.171 0.000 0.869 203 L CB 0.709 42.605 42.059 -0.270 0.000 1.130 203 L HN 0.449 nan 8.230 nan 0.000 0.474 204 V N 4.766 124.839 119.914 0.265 0.000 2.447 204 V HA 0.436 4.556 4.120 -0.000 0.000 0.292 204 V C 0.197 176.459 176.094 0.280 0.000 1.021 204 V CA -0.093 62.306 62.300 0.165 0.000 0.850 204 V CB 1.556 33.469 31.823 0.150 0.000 1.005 204 V HN 0.998 nan 8.190 nan 0.000 0.426 205 T N 0.873 115.506 114.554 0.132 0.000 2.912 205 T HA 0.323 4.673 4.350 -0.000 0.000 0.280 205 T C 0.873 175.695 174.700 0.204 0.000 0.989 205 T CA -0.426 61.793 62.100 0.198 0.000 0.995 205 T CB 1.695 70.628 68.868 0.109 0.000 1.077 205 T HN 0.492 nan 8.240 nan 0.000 0.531 206 Q N -0.266 119.698 119.800 0.273 0.000 2.234 206 Q HA -0.159 4.180 4.340 -0.000 0.000 0.206 206 Q C 1.638 177.774 176.000 0.226 0.000 0.980 206 Q CA 1.665 57.652 55.803 0.307 0.000 0.869 206 Q CB -0.092 28.758 28.738 0.187 0.000 0.912 206 Q HN 0.762 nan 8.270 nan 0.000 0.436 207 E N -0.645 119.619 120.200 0.107 0.000 2.371 207 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 207 E C 1.354 177.940 176.600 -0.023 0.000 1.012 207 E CA 0.538 56.962 56.400 0.041 0.000 0.860 207 E CB 0.122 29.834 29.700 0.020 0.000 0.811 207 E HN 0.349 nan 8.360 nan 0.000 0.502 208 M N -0.581 118.960 119.600 -0.099 0.000 2.557 208 M HA 0.018 4.498 4.480 -0.000 0.000 0.259 208 M C 0.697 176.811 176.300 -0.310 0.000 1.086 208 M CA 0.746 55.914 55.300 -0.220 0.000 1.096 208 M CB 0.117 32.538 32.600 -0.297 0.000 1.424 208 M HN 0.098 nan 8.290 nan 0.000 0.488 209 F N 0.572 120.406 119.950 -0.194 0.000 2.456 209 F HA -0.088 4.438 4.527 -0.000 0.000 0.298 209 F C 2.267 177.934 175.800 -0.222 0.000 1.104 209 F CA 1.025 58.877 58.000 -0.248 0.000 1.435 209 F CB -0.379 38.480 39.000 -0.234 0.000 1.078 209 F HN 0.172 nan 8.300 nan 0.000 0.546 210 Q N -0.025 119.776 119.800 0.000 0.000 2.376 210 Q HA -0.214 4.126 4.340 -0.000 0.000 0.211 210 Q C 1.603 177.551 176.000 -0.086 0.000 0.986 210 Q CA 1.031 56.813 55.803 -0.034 0.000 0.886 210 Q CB -0.428 28.293 28.738 -0.028 0.000 0.927 210 Q HN 0.456 nan 8.270 nan 0.000 0.457 211 N N 0.823 119.439 118.700 -0.140 0.000 2.309 211 N HA -0.091 4.649 4.740 -0.000 0.000 0.182 211 N C 1.776 177.138 175.510 -0.247 0.000 1.018 211 N CA 1.183 54.128 53.050 -0.176 0.000 0.876 211 N CB 0.170 38.535 38.487 -0.203 0.000 0.972 211 N HN 0.488 nan 8.380 nan 0.000 0.434 212 I N -2.488 117.854 120.570 -0.380 0.000 4.312 212 I HA 0.188 4.358 4.170 -0.000 0.000 0.324 212 I C 0.362 176.301 176.117 -0.296 0.000 1.298 212 I CA -0.003 60.951 61.300 -0.576 0.000 1.231 212 I CB 0.031 37.134 38.000 -1.494 0.000 1.152 212 I HN -0.264 nan 8.210 nan 0.000 0.421 213 D N 0.000 120.281 120.400 -0.199 0.000 6.856 213 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 213 D CA 0.000 53.945 54.000 -0.091 0.000 0.868 213 D CB 0.000 40.768 40.800 -0.053 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683