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 1vsu_1_A DATA FIRST_RESID 2 DATA SEQUENCE TATLGINGFG RIGRLVLRAC MERNDITVVA INDPFMDVEY MAYLLKYDSV DATA SEQUENCE HGNFNGTVEV SGKDLCINGK VVKVFQAKDP AEIPWGASGA QIVCESTGVF DATA SEQUENCE TTEEKASLHL KGGAKKVIIS APPKDNVPMY VMGVNNTEYD PSKFNVISNA DATA SEQUENCE SCTTNCLAPL AKIINDKFGI VEGLMTTVHS LTAXXXXXXX XXXXXXDWRA DATA SEQUENCE GRCAGNNIIP ASTGAAKAVG KVIPALNGKL TGMAIRVPTP DVSVVDLTCK DATA SEQUENCE LAKPASIEEI YQAVKEASNG PMKGIMGYTS DDVVSTDFIG CKYSSIFDKN DATA SEQUENCE ACIALNDSFV KLISWYDNES GYSNRLVDLA VYVASRGL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.691 174.700 -0.016 0.000 1.109 2 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 3 A N 2.711 125.517 122.820 -0.022 0.000 2.462 3 A HA 0.659 4.979 4.320 0.000 0.000 0.243 3 A C 0.747 178.316 177.584 -0.025 0.000 1.076 3 A CA -0.064 51.955 52.037 -0.029 0.000 0.773 3 A CB -0.028 18.948 19.000 -0.040 0.000 1.010 3 A HN 0.993 nan 8.150 nan 0.000 0.493 4 T N 0.323 114.860 114.554 -0.029 0.000 2.841 4 T HA 0.604 4.954 4.350 0.000 0.000 0.283 4 T C -0.655 174.014 174.700 -0.051 0.000 1.000 4 T CA -0.650 61.437 62.100 -0.022 0.000 0.977 4 T CB 1.136 70.003 68.868 -0.002 0.000 0.979 4 T HN 0.683 nan 8.240 nan 0.000 0.446 5 L N 2.078 123.271 121.223 -0.049 0.000 2.342 5 L HA 0.892 5.232 4.340 0.000 0.000 0.271 5 L C 0.047 176.855 176.870 -0.102 0.000 1.008 5 L CA -0.207 54.576 54.840 -0.096 0.000 0.818 5 L CB 1.840 43.855 42.059 -0.073 0.000 1.296 5 L HN 1.071 nan 8.230 nan 0.000 0.427 6 G N 4.575 113.219 108.800 -0.259 0.000 2.590 6 G HA2 0.637 4.597 3.960 0.000 0.000 0.310 6 G HA3 0.637 4.597 3.960 0.000 0.000 0.310 6 G C -1.335 173.367 174.900 -0.330 0.000 1.347 6 G CA -0.421 44.474 45.100 -0.341 0.000 0.963 6 G HN 0.552 nan 8.290 nan 0.000 0.494 7 I N 1.861 122.448 120.570 0.027 0.000 2.362 7 I HA 0.246 4.416 4.170 0.000 0.000 0.289 7 I C -0.586 175.733 176.117 0.337 0.000 0.994 7 I CA -0.906 60.467 61.300 0.122 0.000 1.158 7 I CB 2.088 40.206 38.000 0.197 0.000 1.315 7 I HN 0.335 nan 8.210 nan 0.000 0.451 8 N N 4.837 123.716 118.700 0.299 0.000 2.444 8 N HA 0.613 5.353 4.740 0.000 0.000 0.262 8 N C -0.313 175.402 175.510 0.342 0.000 0.974 8 N CA 0.026 53.341 53.050 0.441 0.000 0.933 8 N CB 1.407 40.232 38.487 0.563 0.000 1.137 8 N HN 0.848 nan 8.380 nan 0.000 0.498 9 G N 3.054 112.056 108.800 0.337 0.000 2.860 9 G HA2 -0.193 3.767 3.960 0.000 0.000 0.547 9 G HA3 -0.193 3.767 3.960 0.000 0.000 0.547 9 G C -0.642 174.446 174.900 0.313 0.000 1.103 9 G CA -0.765 44.513 45.100 0.297 0.000 1.126 9 G HN 0.507 nan 8.290 nan 0.000 0.490 10 F N 3.434 123.459 119.950 0.126 0.000 2.913 10 F HA 0.489 5.016 4.527 0.000 0.000 0.306 10 F C 1.283 177.117 175.800 0.057 0.000 1.205 10 F CA -0.039 58.007 58.000 0.076 0.000 1.359 10 F CB -0.216 38.816 39.000 0.055 0.000 1.260 10 F HN 0.599 nan 8.300 nan 0.000 0.545 11 G N 0.808 109.619 108.800 0.018 0.000 2.509 11 G HA2 0.131 4.091 3.960 0.000 0.000 0.269 11 G HA3 0.131 4.091 3.960 0.000 0.000 0.269 11 G C 1.082 175.899 174.900 -0.139 0.000 1.416 11 G CA -0.471 44.606 45.100 -0.037 0.000 1.052 11 G HN 0.158 nan 8.290 nan 0.000 0.542 12 R N -0.841 119.615 120.500 -0.072 0.000 2.094 12 R HA -0.117 4.223 4.340 0.000 0.000 0.239 12 R C 2.454 178.717 176.300 -0.060 0.000 1.137 12 R CA 1.030 57.092 56.100 -0.063 0.000 0.943 12 R CB -0.964 29.334 30.300 -0.003 0.000 0.850 12 R HN 0.420 nan 8.270 nan 0.000 0.433 13 I N 0.291 120.858 120.570 -0.005 0.000 2.142 13 I HA -0.153 4.017 4.170 0.000 0.000 0.240 13 I C 2.548 178.661 176.117 -0.008 0.000 1.078 13 I CA 1.747 63.071 61.300 0.039 0.000 1.343 13 I CB -1.936 36.137 38.000 0.121 0.000 1.046 13 I HN 0.254 nan 8.210 nan 0.000 0.405 14 G N 0.878 109.669 108.800 -0.014 0.000 2.469 14 G HA2 -0.264 3.697 3.960 0.000 0.000 0.219 14 G HA3 -0.264 3.697 3.960 0.000 0.000 0.219 14 G C 1.890 176.716 174.900 -0.123 0.000 1.150 14 G CA 0.526 45.626 45.100 -0.001 0.000 0.763 14 G HN 0.339 nan 8.290 nan 0.000 0.561 15 R N -0.793 119.474 120.500 -0.388 0.000 2.075 15 R HA 0.049 4.389 4.340 0.000 0.000 0.232 15 R C 2.471 178.643 176.300 -0.214 0.000 1.126 15 R CA 0.833 56.612 56.100 -0.536 0.000 0.963 15 R CB -0.506 29.373 30.300 -0.701 0.000 0.858 15 R HN 0.329 nan 8.270 nan 0.000 0.435 16 L N 0.588 121.717 121.223 -0.157 0.000 2.141 16 L HA -0.097 4.243 4.340 0.000 0.000 0.209 16 L C 2.130 178.954 176.870 -0.076 0.000 1.094 16 L CA 1.236 55.997 54.840 -0.132 0.000 0.763 16 L CB -0.150 41.817 42.059 -0.154 0.000 0.908 16 L HN -0.094 nan 8.230 nan 0.000 0.437 17 V N -0.596 119.289 119.914 -0.048 0.000 2.295 17 V HA -0.304 3.816 4.120 0.000 0.000 0.246 17 V C 2.421 178.515 176.094 0.001 0.000 1.049 17 V CA 1.946 64.229 62.300 -0.028 0.000 1.024 17 V CB -0.459 31.354 31.823 -0.018 0.000 0.648 17 V HN 0.491 nan 8.190 nan 0.000 0.447 18 L N -0.169 121.074 121.223 0.033 0.000 1.989 18 L HA -0.237 4.103 4.340 0.000 0.000 0.211 18 L C 2.807 179.734 176.870 0.096 0.000 1.071 18 L CA 1.842 56.729 54.840 0.079 0.000 0.749 18 L CB -0.316 41.830 42.059 0.145 0.000 0.890 18 L HN 0.197 nan 8.230 nan 0.000 0.431 19 R N -0.219 120.341 120.500 0.099 0.000 2.105 19 R HA -0.176 4.164 4.340 0.000 0.000 0.239 19 R C 2.312 178.651 176.300 0.064 0.000 1.135 19 R CA 1.428 57.630 56.100 0.169 0.000 0.967 19 R CB -0.569 29.809 30.300 0.131 0.000 0.861 19 R HN 0.572 nan 8.270 nan 0.000 0.442 20 A N 0.184 123.007 122.820 0.006 0.000 1.969 20 A HA -0.149 4.171 4.320 0.000 0.000 0.218 20 A C 2.308 179.886 177.584 -0.009 0.000 1.169 20 A CA 1.242 53.266 52.037 -0.022 0.000 0.635 20 A CB -0.598 18.375 19.000 -0.044 0.000 0.810 20 A HN 0.436 nan 8.150 nan 0.000 0.445 21 C N -1.007 118.299 119.300 0.010 0.000 2.453 21 C HA -0.078 4.382 4.460 0.000 0.000 0.277 21 C C 2.777 177.782 174.990 0.024 0.000 1.262 21 C CA 1.120 60.145 59.018 0.011 0.000 1.718 21 C CB -0.943 26.807 27.740 0.018 0.000 2.031 21 C HN 0.577 nan 8.230 nan 0.000 0.480 22 M N 0.968 120.604 119.600 0.061 0.000 2.331 22 M HA -0.161 4.319 4.480 0.000 0.000 0.260 22 M C 1.688 177.997 176.300 0.015 0.000 1.072 22 M CA 1.596 56.940 55.300 0.073 0.000 1.065 22 M CB -1.267 31.440 32.600 0.178 0.000 1.392 22 M HN 0.575 nan 8.290 nan 0.000 0.427 23 E N -0.595 119.600 120.200 -0.008 0.000 2.474 23 E HA 0.062 4.412 4.350 0.000 0.000 0.194 23 E C 0.310 176.893 176.600 -0.028 0.000 1.041 23 E CA 0.045 56.423 56.400 -0.036 0.000 0.874 23 E CB 0.347 30.016 29.700 -0.051 0.000 0.914 23 E HN 0.479 nan 8.360 nan 0.000 0.498 24 R N 0.645 121.135 120.500 -0.018 0.000 2.668 24 R HA 0.267 4.607 4.340 0.000 0.000 0.279 24 R C 0.301 176.594 176.300 -0.012 0.000 0.976 24 R CA -0.426 55.663 56.100 -0.018 0.000 0.978 24 R CB 0.802 31.090 30.300 -0.020 0.000 1.133 24 R HN -0.113 nan 8.270 nan 0.000 0.484 25 N N 0.496 119.188 118.700 -0.013 0.000 2.236 25 N HA -0.063 4.677 4.740 0.000 0.000 0.196 25 N C -0.090 175.415 175.510 -0.009 0.000 1.114 25 N CA 0.359 53.404 53.050 -0.009 0.000 0.859 25 N CB 0.435 38.916 38.487 -0.010 0.000 0.982 25 N HN 0.584 nan 8.380 nan 0.000 0.493 26 D N -1.053 119.340 120.400 -0.011 0.000 2.398 26 D HA 0.177 4.817 4.640 0.000 0.000 0.210 26 D C 0.207 176.498 176.300 -0.014 0.000 1.094 26 D CA -0.078 53.915 54.000 -0.012 0.000 0.839 26 D CB 0.681 41.474 40.800 -0.012 0.000 0.963 26 D HN 0.242 nan 8.370 nan 0.000 0.506 27 I N -0.312 120.250 120.570 -0.013 0.000 2.692 27 I HA 0.404 4.574 4.170 0.000 0.000 0.293 27 I C -1.667 174.446 176.117 -0.007 0.000 1.200 27 I CA -0.342 60.949 61.300 -0.016 0.000 1.036 27 I CB 2.296 40.282 38.000 -0.023 0.000 1.258 27 I HN -0.232 nan 8.210 nan 0.000 0.421 28 T N 5.927 120.479 114.554 -0.005 0.000 2.848 28 T HA 0.420 4.771 4.350 0.000 0.000 0.285 28 T C -0.849 173.857 174.700 0.009 0.000 0.995 28 T CA -0.384 61.720 62.100 0.007 0.000 0.970 28 T CB 1.981 70.855 68.868 0.010 0.000 0.976 28 T HN 0.250 nan 8.240 nan 0.000 0.441 29 V N 4.227 124.154 119.914 0.021 0.000 2.408 29 V HA 0.162 4.282 4.120 0.000 0.000 0.267 29 V C 0.860 176.976 176.094 0.036 0.000 1.047 29 V CA 0.003 62.321 62.300 0.029 0.000 0.937 29 V CB 1.175 33.025 31.823 0.044 0.000 0.999 29 V HN 0.861 nan 8.190 nan 0.000 0.472 30 V N 3.929 123.874 119.914 0.052 0.000 3.523 30 V HA 0.507 4.627 4.120 0.000 0.000 0.255 30 V C 0.697 176.852 176.094 0.103 0.000 1.226 30 V CA 1.022 63.364 62.300 0.070 0.000 1.092 30 V CB 0.471 32.344 31.823 0.084 0.000 0.817 30 V HN 0.893 nan 8.190 nan 0.000 0.458 31 A N -0.035 122.882 122.820 0.162 0.000 2.604 31 A HA 0.834 5.154 4.320 0.000 0.000 0.295 31 A C -1.476 176.280 177.584 0.285 0.000 1.067 31 A CA -0.379 51.796 52.037 0.230 0.000 0.683 31 A CB 1.684 20.989 19.000 0.508 0.000 1.281 31 A HN 0.119 nan 8.150 nan 0.000 0.407 32 I N 0.938 121.603 120.570 0.158 0.000 2.686 32 I HA 0.458 4.628 4.170 0.000 0.000 0.295 32 I C -0.691 175.511 176.117 0.141 0.000 1.114 32 I CA -0.671 60.718 61.300 0.148 0.000 1.038 32 I CB 2.661 40.572 38.000 -0.148 0.000 1.238 32 I HN 0.710 nan 8.210 nan 0.000 0.420 33 N N 3.360 122.216 118.700 0.260 0.000 2.295 33 N HA 0.472 5.212 4.740 0.000 0.000 0.293 33 N C -1.957 173.662 175.510 0.181 0.000 1.040 33 N CA -0.373 52.786 53.050 0.182 0.000 0.840 33 N CB 1.884 40.455 38.487 0.139 0.000 1.468 33 N HN 0.572 nan 8.380 nan 0.000 0.478 34 D N 3.469 123.928 120.400 0.098 0.000 2.369 34 D HA 0.172 4.812 4.640 0.000 0.000 0.212 34 D C -2.366 173.924 176.300 -0.016 0.000 1.326 34 D CA -1.006 53.058 54.000 0.107 0.000 0.933 34 D CB 2.199 43.116 40.800 0.196 0.000 1.516 34 D HN 0.370 nan 8.370 nan 0.000 0.557 35 P HA 0.036 nan 4.420 nan 0.000 0.234 35 P C 0.671 177.679 177.300 -0.488 0.000 1.167 35 P CA 0.290 63.142 63.100 -0.413 0.000 0.763 35 P CB -0.052 31.276 31.700 -0.620 0.000 0.835 36 F N -1.184 118.834 119.950 0.113 0.000 2.654 36 F HA 0.425 4.952 4.527 0.000 0.000 0.303 36 F C 1.108 177.000 175.800 0.153 0.000 1.099 36 F CA -0.101 57.967 58.000 0.114 0.000 1.270 36 F CB 0.101 39.169 39.000 0.115 0.000 1.024 36 F HN -0.197 nan 8.300 nan 0.000 0.548 37 M N 0.380 120.136 119.600 0.261 0.000 2.326 37 M HA 0.272 4.752 4.480 0.000 0.000 0.292 37 M C -1.053 175.354 176.300 0.179 0.000 1.081 37 M CA -0.627 54.850 55.300 0.295 0.000 0.919 37 M CB 2.104 34.899 32.600 0.324 0.000 1.634 37 M HN -0.169 nan 8.290 nan 0.000 0.451 38 D N 1.489 122.006 120.400 0.195 0.000 2.358 38 D HA 0.145 4.785 4.640 0.000 0.000 0.244 38 D C 1.169 177.529 176.300 0.099 0.000 1.163 38 D CA -0.172 53.895 54.000 0.111 0.000 0.945 38 D CB 1.452 42.308 40.800 0.094 0.000 1.152 38 D HN 0.326 nan 8.370 nan 0.000 0.451 39 V N 1.007 120.939 119.914 0.031 0.000 2.343 39 V HA -0.246 3.875 4.120 0.000 0.000 0.247 39 V C 2.014 178.132 176.094 0.039 0.000 1.051 39 V CA 1.668 63.961 62.300 -0.012 0.000 1.036 39 V CB -0.617 31.181 31.823 -0.042 0.000 0.654 39 V HN 0.406 nan 8.190 nan 0.000 0.451 40 E N -0.357 119.891 120.200 0.080 0.000 2.051 40 E HA -0.201 4.149 4.350 0.000 0.000 0.192 40 E C 2.055 178.793 176.600 0.229 0.000 0.991 40 E CA 1.473 57.945 56.400 0.120 0.000 0.799 40 E CB -0.588 29.171 29.700 0.099 0.000 0.748 40 E HN 0.681 nan 8.360 nan 0.000 0.449 41 Y N 0.735 121.094 120.300 0.097 0.000 2.181 41 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 41 Y C 2.002 178.048 175.900 0.244 0.000 1.146 41 Y CA 1.468 59.671 58.100 0.172 0.000 1.164 41 Y CB -0.354 38.190 38.460 0.140 0.000 0.982 41 Y HN 0.024 nan 8.280 nan 0.000 0.515 42 M N -0.717 118.981 119.600 0.162 0.000 2.080 42 M HA -0.249 4.231 4.480 0.000 0.000 0.260 42 M C 2.469 178.851 176.300 0.137 0.000 1.068 42 M CA 1.871 57.241 55.300 0.116 0.000 1.109 42 M CB -0.704 31.795 32.600 -0.168 0.000 1.342 42 M HN 0.331 nan 8.290 nan 0.000 0.405 43 A N -0.191 122.669 122.820 0.067 0.000 1.883 43 A HA -0.241 4.079 4.320 0.000 0.000 0.217 43 A C 2.041 179.660 177.584 0.058 0.000 1.186 43 A CA 1.793 53.847 52.037 0.028 0.000 0.624 43 A CB -1.242 17.777 19.000 0.032 0.000 0.822 43 A HN 0.602 nan 8.150 nan 0.000 0.444 44 Y N 0.588 120.913 120.300 0.041 0.000 2.128 44 Y HA -0.194 4.356 4.550 0.000 0.000 0.284 44 Y C 1.947 177.880 175.900 0.055 0.000 1.154 44 Y CA 1.984 60.145 58.100 0.103 0.000 1.149 44 Y CB -0.402 38.179 38.460 0.202 0.000 0.976 44 Y HN 0.206 nan 8.280 nan 0.000 0.505 45 L N -0.511 120.642 121.223 -0.117 0.000 2.191 45 L HA -0.183 4.157 4.340 0.000 0.000 0.212 45 L C 2.300 179.041 176.870 -0.215 0.000 1.103 45 L CA 0.942 55.629 54.840 -0.256 0.000 0.769 45 L CB -0.534 41.363 42.059 -0.270 0.000 0.908 45 L HN 0.363 nan 8.230 nan 0.000 0.438 46 L N 0.166 121.309 121.223 -0.133 0.000 2.127 46 L HA -0.119 4.221 4.340 0.000 0.000 0.203 46 L C 2.415 179.130 176.870 -0.257 0.000 1.080 46 L CA 1.663 56.384 54.840 -0.198 0.000 0.768 46 L CB -0.457 41.492 42.059 -0.182 0.000 0.924 46 L HN 0.005 nan 8.230 nan 0.000 0.444 47 K N -0.956 119.263 120.400 -0.302 0.000 2.148 47 K HA -0.085 4.235 4.320 0.000 0.000 0.204 47 K C -0.558 175.728 176.600 -0.524 0.000 1.050 47 K CA 1.156 57.202 56.287 -0.402 0.000 0.942 47 K CB -0.186 31.978 32.500 -0.561 0.000 0.724 47 K HN 0.323 nan 8.250 nan 0.000 0.446 48 Y N -0.600 119.580 120.300 -0.200 0.000 2.462 48 Y HA 0.444 4.994 4.550 0.000 0.000 0.346 48 Y C -1.111 174.683 175.900 -0.177 0.000 0.976 48 Y CA -1.680 56.305 58.100 -0.192 0.000 1.044 48 Y CB 2.067 40.342 38.460 -0.308 0.000 1.230 48 Y HN -0.048 nan 8.280 nan 0.000 0.455 49 D N -0.729 119.723 120.400 0.086 0.000 2.977 49 D HA 0.352 4.992 4.640 0.000 0.000 0.220 49 D C -0.340 175.972 176.300 0.020 0.000 1.267 49 D CA -0.279 53.742 54.000 0.036 0.000 0.884 49 D CB 1.669 42.515 40.800 0.076 0.000 1.667 49 D HN 0.379 nan 8.370 nan 0.000 0.536 50 S N 1.091 116.782 115.700 -0.015 0.000 2.555 50 S HA -0.009 4.461 4.470 0.000 0.000 0.230 50 S C 1.361 175.909 174.600 -0.086 0.000 0.978 50 S CA 0.286 58.466 58.200 -0.035 0.000 0.934 50 S CB 0.274 63.457 63.200 -0.028 0.000 0.766 50 S HN 0.429 nan 8.310 nan 0.000 0.533 51 V N -0.105 119.708 119.914 -0.168 0.000 3.219 51 V HA 0.118 4.238 4.120 0.000 0.000 0.240 51 V C 1.051 176.893 176.094 -0.420 0.000 1.222 51 V CA 0.441 62.535 62.300 -0.342 0.000 1.181 51 V CB -0.138 31.359 31.823 -0.543 0.000 0.941 51 V HN 0.450 nan 8.190 nan 0.000 0.471 52 H N 0.693 119.764 119.070 0.003 0.000 2.520 52 H HA 0.477 5.033 4.556 0.000 0.000 0.284 52 H C 1.289 176.622 175.328 0.008 0.000 1.037 52 H CA 0.774 56.824 56.048 0.004 0.000 1.168 52 H CB 0.225 29.990 29.762 0.005 0.000 1.497 52 H HN 0.456 nan 8.280 nan 0.000 0.547 53 G N 1.749 110.592 108.800 0.071 0.000 2.752 53 G HA2 -0.284 3.676 3.960 0.000 0.000 0.234 53 G HA3 -0.284 3.676 3.960 0.000 0.000 0.234 53 G C -0.217 174.737 174.900 0.090 0.000 1.367 53 G CA -0.604 44.537 45.100 0.068 0.000 0.879 53 G HN 0.364 nan 8.290 nan 0.000 0.563 54 N N -0.393 118.355 118.700 0.081 0.000 2.479 54 N HA 0.355 5.095 4.740 0.000 0.000 0.257 54 N C 0.313 175.854 175.510 0.053 0.000 1.232 54 N CA -0.190 52.896 53.050 0.060 0.000 0.920 54 N CB 0.414 38.930 38.487 0.048 0.000 1.105 54 N HN 0.538 nan 8.380 nan 0.000 0.444 55 F N 1.375 121.256 119.950 -0.114 0.000 2.607 55 F HA -0.057 4.470 4.527 0.000 0.000 0.374 55 F C 1.169 176.929 175.800 -0.066 0.000 1.104 55 F CA -0.122 57.824 58.000 -0.090 0.000 1.296 55 F CB 0.042 38.972 39.000 -0.117 0.000 1.085 55 F HN 0.440 nan 8.300 nan 0.000 0.584 56 N N 4.489 122.716 118.700 -0.790 0.000 2.739 56 N HA 0.430 5.170 4.740 0.000 0.000 0.266 56 N C 0.059 175.074 175.510 -0.825 0.000 1.168 56 N CA 0.531 53.213 53.050 -0.614 0.000 1.055 56 N CB -0.407 37.818 38.487 -0.436 0.000 1.393 56 N HN 0.977 nan 8.380 nan 0.000 0.514 57 G N 0.573 109.084 108.800 -0.481 0.000 2.291 57 G HA2 -0.044 3.916 3.960 0.000 0.000 0.249 57 G HA3 -0.044 3.916 3.960 0.000 0.000 0.249 57 G C -1.023 173.934 174.900 0.095 0.000 1.340 57 G CA -0.437 44.532 45.100 -0.217 0.000 1.017 57 G HN 0.374 nan 8.290 nan 0.000 0.470 58 T N -2.389 112.297 114.554 0.221 0.000 2.887 58 T HA 0.747 5.097 4.350 0.000 0.000 0.288 58 T C -0.950 173.868 174.700 0.196 0.000 1.021 58 T CA -0.661 61.552 62.100 0.187 0.000 1.000 58 T CB 2.044 70.965 68.868 0.088 0.000 1.034 58 T HN 1.387 nan 8.240 nan 0.000 0.467 59 V N 2.840 122.797 119.914 0.071 0.000 2.524 59 V HA 0.599 4.719 4.120 0.000 0.000 0.297 59 V C -0.855 175.222 176.094 -0.028 0.000 1.035 59 V CA -0.680 61.592 62.300 -0.047 0.000 0.867 59 V CB 1.539 33.243 31.823 -0.199 0.000 1.004 59 V HN 0.955 nan 8.190 nan 0.000 0.426 60 E N 2.698 122.883 120.200 -0.024 0.000 2.369 60 E HA 0.585 4.935 4.350 0.000 0.000 0.270 60 E C -1.258 175.327 176.600 -0.025 0.000 0.909 60 E CA -0.731 55.663 56.400 -0.011 0.000 0.775 60 E CB 3.032 32.733 29.700 0.002 0.000 1.270 60 E HN 0.327 nan 8.360 nan 0.000 0.445 61 V N 1.310 121.215 119.914 -0.015 0.000 2.465 61 V HA 0.278 4.398 4.120 0.000 0.000 0.279 61 V C 0.204 176.284 176.094 -0.024 0.000 1.045 61 V CA -0.254 62.031 62.300 -0.025 0.000 0.938 61 V CB 1.445 33.261 31.823 -0.011 0.000 0.986 61 V HN 0.529 nan 8.190 nan 0.000 0.467 62 S N 3.874 119.552 115.700 -0.038 0.000 2.669 62 S HA 0.622 5.092 4.470 0.000 0.000 0.315 62 S C 0.698 175.275 174.600 -0.039 0.000 1.106 62 S CA 0.400 58.581 58.200 -0.032 0.000 1.107 62 S CB 0.332 63.513 63.200 -0.033 0.000 0.990 62 S HN 1.532 nan 8.310 nan 0.000 0.471 63 G N 5.688 114.472 108.800 -0.028 0.000 2.620 63 G HA2 -0.381 3.579 3.960 0.000 0.000 0.315 63 G HA3 -0.381 3.579 3.960 0.000 0.000 0.315 63 G C 0.656 175.532 174.900 -0.039 0.000 1.179 63 G CA 1.002 46.084 45.100 -0.029 0.000 0.971 63 G HN 0.890 nan 8.290 nan 0.000 0.544 64 K N 0.614 120.981 120.400 -0.056 0.000 2.355 64 K HA 0.368 4.688 4.320 0.000 0.000 0.198 64 K C 0.042 176.571 176.600 -0.118 0.000 1.039 64 K CA 0.548 56.791 56.287 -0.074 0.000 1.075 64 K CB 0.552 33.011 32.500 -0.070 0.000 0.870 64 K HN 0.477 nan 8.250 nan 0.000 0.540 65 D N 1.057 121.385 120.400 -0.120 0.000 2.569 65 D HA 0.360 5.001 4.640 0.000 0.000 0.266 65 D C -0.335 175.891 176.300 -0.124 0.000 1.164 65 D CA -0.575 53.331 54.000 -0.156 0.000 1.071 65 D CB 1.400 42.105 40.800 -0.158 0.000 1.183 65 D HN -0.053 nan 8.370 nan 0.000 0.613 66 L N 0.139 121.280 121.223 -0.138 0.000 2.334 66 L HA 0.405 4.746 4.340 0.000 0.000 0.273 66 L C -0.534 176.286 176.870 -0.083 0.000 1.013 66 L CA -0.731 54.039 54.840 -0.116 0.000 0.816 66 L CB 2.170 44.135 42.059 -0.157 0.000 1.278 66 L HN 0.316 nan 8.230 nan 0.000 0.431 67 C N 4.534 123.799 119.300 -0.059 0.000 2.362 67 C HA 0.522 4.982 4.460 0.000 0.000 0.309 67 C C -0.014 174.966 174.990 -0.018 0.000 1.110 67 C CA -0.567 58.432 59.018 -0.031 0.000 1.485 67 C CB -0.800 26.929 27.740 -0.018 0.000 1.949 67 C HN 0.537 nan 8.230 nan 0.000 0.419 68 I N 6.181 126.745 120.570 -0.010 0.000 2.315 68 I HA 0.282 4.452 4.170 0.000 0.000 0.291 68 I C 0.435 176.610 176.117 0.096 0.000 1.006 68 I CA 0.011 61.329 61.300 0.030 0.000 1.265 68 I CB 0.670 38.666 38.000 -0.006 0.000 1.387 68 I HN 0.622 nan 8.210 nan 0.000 0.475 69 N N 5.326 124.110 118.700 0.141 0.000 2.708 69 N HA -0.229 4.511 4.740 0.000 0.000 0.249 69 N C 0.966 176.510 175.510 0.056 0.000 1.097 69 N CA 1.262 54.376 53.050 0.106 0.000 0.710 69 N CB -0.873 37.681 38.487 0.112 0.000 1.032 69 N HN 1.174 nan 8.380 nan 0.000 0.551 70 G N -1.386 107.439 108.800 0.042 0.000 2.299 70 G HA2 -0.350 3.610 3.960 0.000 0.000 0.237 70 G HA3 -0.350 3.610 3.960 0.000 0.000 0.237 70 G C 0.090 175.000 174.900 0.018 0.000 1.027 70 G CA 0.691 45.805 45.100 0.024 0.000 0.619 70 G HN 0.488 nan 8.290 nan 0.000 0.513 71 K N 0.649 121.063 120.400 0.024 0.000 2.237 71 K HA 0.540 4.860 4.320 0.000 0.000 0.270 71 K C 0.190 176.792 176.600 0.003 0.000 1.015 71 K CA -0.431 55.865 56.287 0.016 0.000 0.949 71 K CB 2.156 34.670 32.500 0.024 0.000 0.976 71 K HN 0.063 nan 8.250 nan 0.000 0.472 72 V N 2.974 122.886 119.914 -0.004 0.000 2.465 72 V HA 0.189 4.309 4.120 0.000 0.000 0.279 72 V C -0.178 175.899 176.094 -0.029 0.000 1.045 72 V CA -0.686 61.601 62.300 -0.022 0.000 0.938 72 V CB 1.507 33.318 31.823 -0.020 0.000 0.986 72 V HN 0.422 nan 8.190 nan 0.000 0.467 73 V N 5.490 125.368 119.914 -0.060 0.000 2.443 73 V HA 0.368 4.488 4.120 0.000 0.000 0.293 73 V C 0.167 176.172 176.094 -0.148 0.000 1.021 73 V CA -1.139 61.116 62.300 -0.075 0.000 0.848 73 V CB 1.711 33.486 31.823 -0.080 0.000 0.998 73 V HN 0.766 nan 8.190 nan 0.000 0.424 74 K N 3.051 123.351 120.400 -0.167 0.000 2.436 74 K HA 0.376 4.696 4.320 0.000 0.000 0.275 74 K C -0.597 175.647 176.600 -0.593 0.000 0.999 74 K CA -0.094 55.958 56.287 -0.392 0.000 0.980 74 K CB 1.591 33.864 32.500 -0.379 0.000 0.919 74 K HN 0.421 nan 8.250 nan 0.000 0.484 75 V N 5.064 124.521 119.914 -0.762 0.000 2.407 75 V HA 0.355 4.475 4.120 0.000 0.000 0.291 75 V C -0.705 174.958 176.094 -0.718 0.000 1.018 75 V CA -0.712 61.222 62.300 -0.610 0.000 0.842 75 V CB 0.418 32.033 31.823 -0.347 0.000 0.996 75 V HN 0.498 nan 8.190 nan 0.000 0.426 76 F N 2.173 122.054 119.950 -0.115 0.000 2.613 76 F HA 0.665 5.192 4.527 0.000 0.000 0.342 76 F C 0.634 176.360 175.800 -0.123 0.000 1.066 76 F CA -1.093 56.824 58.000 -0.139 0.000 1.002 76 F CB 1.692 40.559 39.000 -0.222 0.000 1.319 76 F HN 0.324 nan 8.300 nan 0.000 0.495 77 Q N 0.604 120.457 119.800 0.089 0.000 2.706 77 Q HA 0.472 4.812 4.340 0.000 0.000 0.335 77 Q C -1.105 174.859 176.000 -0.060 0.000 0.796 77 Q CA -0.339 55.455 55.803 -0.016 0.000 1.046 77 Q CB 1.516 30.232 28.738 -0.038 0.000 1.448 77 Q HN 0.619 nan 8.270 nan 0.000 0.385 78 A N 0.797 123.576 122.820 -0.067 0.000 2.289 78 A HA 0.318 4.638 4.320 0.000 0.000 0.298 78 A C 0.625 178.161 177.584 -0.079 0.000 1.208 78 A CA -0.399 51.579 52.037 -0.100 0.000 0.845 78 A CB 0.566 19.469 19.000 -0.162 0.000 1.125 78 A HN 0.354 nan 8.150 nan 0.000 0.517 79 K N 0.788 121.144 120.400 -0.074 0.000 2.432 79 K HA -0.049 4.271 4.320 0.000 0.000 0.196 79 K C -0.353 176.266 176.600 0.033 0.000 1.038 79 K CA 0.825 57.099 56.287 -0.021 0.000 0.986 79 K CB 0.142 32.629 32.500 -0.022 0.000 0.782 79 K HN 0.777 nan 8.250 nan 0.000 0.485 80 D N 0.051 120.421 120.400 -0.050 0.000 2.425 80 D HA 0.150 4.790 4.640 0.000 0.000 0.240 80 D C -2.131 174.046 176.300 -0.205 0.000 1.080 80 D CA -2.621 51.311 54.000 -0.113 0.000 0.836 80 D CB 1.829 42.571 40.800 -0.097 0.000 1.125 80 D HN -0.292 nan 8.370 nan 0.000 0.525 81 P HA -0.204 nan 4.420 nan 0.000 0.216 81 P C 1.024 178.149 177.300 -0.292 0.000 1.154 81 P CA 1.732 64.562 63.100 -0.450 0.000 0.865 81 P CB 0.193 31.325 31.700 -0.947 0.000 0.789 82 A N -0.333 122.340 122.820 -0.245 0.000 2.019 82 A HA -0.203 4.117 4.320 0.000 0.000 0.219 82 A C 1.880 179.366 177.584 -0.165 0.000 1.164 82 A CA 1.455 53.398 52.037 -0.156 0.000 0.644 82 A CB -0.957 17.967 19.000 -0.125 0.000 0.805 82 A HN 0.245 nan 8.150 nan 0.000 0.449 83 E N -0.732 119.347 120.200 -0.202 0.000 2.465 83 E HA 0.191 4.541 4.350 0.000 0.000 0.191 83 E C -0.605 175.781 176.600 -0.357 0.000 1.053 83 E CA -0.305 55.960 56.400 -0.226 0.000 0.869 83 E CB 0.111 29.705 29.700 -0.176 0.000 0.977 83 E HN 0.605 nan 8.360 nan 0.000 0.483 84 I N 3.837 124.121 120.570 -0.478 0.000 2.322 84 I HA 0.071 4.241 4.170 0.000 0.000 0.292 84 I C -1.838 173.737 176.117 -0.905 0.000 1.060 84 I CA -2.004 58.789 61.300 -0.845 0.000 1.309 84 I CB 0.731 38.013 38.000 -1.197 0.000 1.415 84 I HN -0.222 nan 8.210 nan 0.000 0.492 85 P HA -0.088 nan 4.420 nan 0.000 0.238 85 P C 0.578 177.659 177.300 -0.364 0.000 1.649 85 P CA 0.287 63.009 63.100 -0.631 0.000 0.960 85 P CB -0.332 30.954 31.700 -0.691 0.000 1.911 86 W N 1.324 122.539 121.300 -0.143 0.000 2.358 86 W HA -0.122 4.538 4.660 0.000 0.000 0.303 86 W C 2.578 179.092 176.519 -0.007 0.000 1.208 86 W CA 0.813 58.144 57.345 -0.023 0.000 1.274 86 W CB -1.051 28.416 29.460 0.011 0.000 1.138 86 W HN 0.188 nan 8.180 nan 0.000 0.515 87 G N 0.366 109.288 108.800 0.204 0.000 2.421 87 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 87 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 87 G C 1.611 176.562 174.900 0.086 0.000 1.171 87 G CA 1.500 46.671 45.100 0.119 0.000 0.775 87 G HN 0.318 nan 8.290 nan 0.000 0.543 88 A N 0.680 123.529 122.820 0.048 0.000 1.933 88 A HA 0.026 4.346 4.320 0.000 0.000 0.218 88 A C 2.657 180.302 177.584 0.102 0.000 1.175 88 A CA 2.214 54.279 52.037 0.048 0.000 0.628 88 A CB -0.512 18.492 19.000 0.008 0.000 0.814 88 A HN 0.315 nan 8.150 nan 0.000 0.444 89 S N -1.581 114.216 115.700 0.161 0.000 2.447 89 S HA 0.244 4.714 4.470 0.000 0.000 0.233 89 S C 1.535 176.237 174.600 0.171 0.000 1.006 89 S CA 1.091 59.430 58.200 0.232 0.000 0.957 89 S CB -0.241 63.198 63.200 0.398 0.000 0.773 89 S HN 1.728 nan 8.310 nan 0.000 0.507 90 G N 0.969 109.855 108.800 0.144 0.000 2.132 90 G HA2 -0.149 3.811 3.960 0.000 0.000 0.234 90 G HA3 -0.149 3.811 3.960 0.000 0.000 0.234 90 G C 0.028 174.983 174.900 0.091 0.000 0.989 90 G CA -0.091 45.068 45.100 0.098 0.000 0.676 90 G HN 0.863 nan 8.290 nan 0.000 0.522 91 A N -0.073 122.827 122.820 0.133 0.000 2.310 91 A HA 0.681 5.001 4.320 0.000 0.000 0.300 91 A C 1.172 178.747 177.584 -0.016 0.000 1.269 91 A CA 0.622 52.695 52.037 0.060 0.000 0.909 91 A CB 0.335 19.395 19.000 0.099 0.000 1.144 91 A HN 0.520 nan 8.150 nan 0.000 0.540 92 Q N 1.954 121.728 119.800 -0.044 0.000 2.137 92 Q HA 0.125 4.465 4.340 0.000 0.000 0.198 92 Q C -0.148 175.784 176.000 -0.114 0.000 0.960 92 Q CA 0.972 56.742 55.803 -0.056 0.000 0.847 92 Q CB 0.129 28.844 28.738 -0.038 0.000 0.915 92 Q HN 0.807 nan 8.270 nan 0.000 0.448 93 I N 0.817 121.289 120.570 -0.163 0.000 2.509 93 I HA 0.284 4.454 4.170 0.000 0.000 0.293 93 I C -0.951 174.956 176.117 -0.349 0.000 1.020 93 I CA -0.998 60.177 61.300 -0.207 0.000 1.088 93 I CB 2.333 40.243 38.000 -0.150 0.000 1.267 93 I HN -0.201 nan 8.210 nan 0.000 0.430 94 V N 4.921 124.570 119.914 -0.442 0.000 2.435 94 V HA 0.199 4.319 4.120 0.000 0.000 0.290 94 V C -0.241 175.614 176.094 -0.399 0.000 1.030 94 V CA -0.656 61.249 62.300 -0.658 0.000 0.881 94 V CB 1.760 32.941 31.823 -1.071 0.000 0.983 94 V HN 0.886 nan 8.190 nan 0.000 0.445 95 C N 5.425 124.540 119.300 -0.308 0.000 2.227 95 C HA 0.495 4.955 4.460 0.000 0.000 0.333 95 C C 0.424 175.370 174.990 -0.075 0.000 1.145 95 C CA -0.633 58.301 59.018 -0.140 0.000 1.643 95 C CB -0.634 27.061 27.740 -0.076 0.000 2.185 95 C HN 0.937 nan 8.230 nan 0.000 0.497 96 E N 3.620 123.804 120.200 -0.026 0.000 1.996 96 E HA 0.260 4.610 4.350 0.000 0.000 0.280 96 E C 0.381 177.078 176.600 0.161 0.000 1.092 96 E CA 0.100 56.571 56.400 0.118 0.000 0.862 96 E CB 0.271 30.093 29.700 0.203 0.000 1.066 96 E HN 0.747 nan 8.360 nan 0.000 0.396 97 S N 1.718 117.525 115.700 0.178 0.000 2.558 97 S HA 0.097 4.567 4.470 0.000 0.000 0.238 97 S C 0.700 175.393 174.600 0.156 0.000 1.183 97 S CA -0.045 58.249 58.200 0.156 0.000 1.185 97 S CB -0.089 63.192 63.200 0.134 0.000 1.003 97 S HN 0.427 nan 8.310 nan 0.000 0.478 98 T N -3.141 111.509 114.554 0.160 0.000 3.014 98 T HA 0.453 4.803 4.350 0.000 0.000 0.250 98 T C 1.708 176.418 174.700 0.016 0.000 1.060 98 T CA 0.640 62.803 62.100 0.106 0.000 1.040 98 T CB -0.300 68.621 68.868 0.089 0.000 0.971 98 T HN 1.374 nan 8.240 nan 0.000 0.497 99 G N 0.634 109.447 108.800 0.022 0.000 2.155 99 G HA2 -0.260 3.700 3.960 0.000 0.000 0.257 99 G HA3 -0.260 3.700 3.960 0.000 0.000 0.257 99 G C 0.681 175.532 174.900 -0.082 0.000 0.983 99 G CA 0.351 45.448 45.100 -0.005 0.000 0.676 99 G HN 0.650 nan 8.290 nan 0.000 0.528 100 V N -0.959 118.812 119.914 -0.238 0.000 3.645 100 V HA 0.389 4.509 4.120 0.000 0.000 0.275 100 V C 0.396 176.203 176.094 -0.477 0.000 1.356 100 V CA 0.653 62.687 62.300 -0.443 0.000 1.051 100 V CB 0.004 31.400 31.823 -0.712 0.000 0.828 100 V HN 0.273 nan 8.190 nan 0.000 0.441 101 F N 0.742 120.762 119.950 0.117 0.000 2.542 101 F HA 0.307 4.834 4.527 0.000 0.000 0.323 101 F C 1.169 177.034 175.800 0.109 0.000 1.411 101 F CA -0.810 57.257 58.000 0.111 0.000 1.124 101 F CB 0.164 39.246 39.000 0.138 0.000 1.331 101 F HN -0.025 nan 8.300 nan 0.000 0.560 102 T N -2.252 112.419 114.554 0.195 0.000 3.284 102 T HA 0.325 4.675 4.350 0.000 0.000 0.249 102 T C 0.309 175.084 174.700 0.125 0.000 0.944 102 T CA -0.149 62.037 62.100 0.144 0.000 0.919 102 T CB -0.638 68.284 68.868 0.090 0.000 1.089 102 T HN 0.343 nan 8.240 nan 0.000 0.576 103 T N -2.893 111.751 114.554 0.150 0.000 2.916 103 T HA 0.437 4.787 4.350 0.000 0.000 0.305 103 T C 0.671 175.444 174.700 0.122 0.000 1.119 103 T CA -0.842 61.328 62.100 0.116 0.000 1.008 103 T CB 2.321 71.252 68.868 0.105 0.000 1.129 103 T HN 0.089 nan 8.240 nan 0.000 0.480 104 E N 0.968 121.230 120.200 0.103 0.000 2.070 104 E HA -0.287 4.063 4.350 0.000 0.000 0.197 104 E C 1.544 178.198 176.600 0.090 0.000 1.004 104 E CA 1.968 58.431 56.400 0.105 0.000 0.805 104 E CB -0.066 29.695 29.700 0.103 0.000 0.744 104 E HN 0.868 nan 8.360 nan 0.000 0.451 105 E N 0.402 120.649 120.200 0.078 0.000 2.055 105 E HA -0.277 4.073 4.350 0.000 0.000 0.209 105 E C 2.087 178.713 176.600 0.043 0.000 1.036 105 E CA 2.174 58.609 56.400 0.058 0.000 0.849 105 E CB 0.035 29.771 29.700 0.060 0.000 0.767 105 E HN 0.190 nan 8.360 nan 0.000 0.461 106 K N -0.211 120.233 120.400 0.073 0.000 2.025 106 K HA -0.066 4.254 4.320 0.000 0.000 0.207 106 K C 2.214 178.789 176.600 -0.042 0.000 1.049 106 K CA 0.986 57.295 56.287 0.037 0.000 0.933 106 K CB -0.164 32.480 32.500 0.240 0.000 0.714 106 K HN 0.162 nan 8.250 nan 0.000 0.438 107 A N 1.764 124.647 122.820 0.104 0.000 1.972 107 A HA -0.171 4.149 4.320 0.000 0.000 0.219 107 A C 2.178 179.841 177.584 0.132 0.000 1.169 107 A CA 2.029 54.168 52.037 0.170 0.000 0.635 107 A CB -0.693 18.441 19.000 0.223 0.000 0.810 107 A HN 0.400 nan 8.150 nan 0.000 0.446 108 S N 0.129 115.877 115.700 0.079 0.000 2.474 108 S HA -0.044 4.426 4.470 0.000 0.000 0.235 108 S C 1.657 176.274 174.600 0.028 0.000 0.997 108 S CA 1.147 59.392 58.200 0.074 0.000 0.949 108 S CB -0.750 62.489 63.200 0.065 0.000 0.766 108 S HN 0.488 nan 8.310 nan 0.000 0.517 109 L N 0.780 121.958 121.223 -0.075 0.000 2.261 109 L HA -0.121 4.219 4.340 0.000 0.000 0.216 109 L C 2.770 179.580 176.870 -0.100 0.000 1.114 109 L CA 1.230 55.984 54.840 -0.144 0.000 0.777 109 L CB -0.871 41.011 42.059 -0.296 0.000 0.910 109 L HN 0.419 nan 8.230 nan 0.000 0.440 110 H N 0.106 119.214 119.070 0.063 0.000 2.423 110 H HA -0.074 4.482 4.556 0.000 0.000 0.297 110 H C 2.356 177.801 175.328 0.195 0.000 1.075 110 H CA 1.204 57.382 56.048 0.216 0.000 1.342 110 H CB 0.014 29.884 29.762 0.181 0.000 1.395 110 H HN 0.370 nan 8.280 nan 0.000 0.530 111 L N 0.523 121.867 121.223 0.203 0.000 2.131 111 L HA -0.162 4.178 4.340 0.000 0.000 0.210 111 L C 2.180 179.115 176.870 0.108 0.000 1.092 111 L CA 1.122 56.042 54.840 0.133 0.000 0.759 111 L CB -0.309 41.804 42.059 0.089 0.000 0.903 111 L HN 0.126 nan 8.230 nan 0.000 0.435 112 K N 0.165 120.610 120.400 0.075 0.000 2.515 112 K HA -0.037 4.283 4.320 0.000 0.000 0.196 112 K C 1.680 178.302 176.600 0.035 0.000 1.038 112 K CA 0.781 57.088 56.287 0.032 0.000 0.967 112 K CB -0.116 32.378 32.500 -0.009 0.000 0.780 112 K HN 0.371 nan 8.250 nan 0.000 0.483 113 G N -0.436 108.430 108.800 0.109 0.000 3.126 113 G HA2 0.220 4.180 3.960 0.000 0.000 0.224 113 G HA3 0.220 4.180 3.960 0.000 0.000 0.224 113 G C 0.797 175.790 174.900 0.155 0.000 1.142 113 G CA 0.268 45.422 45.100 0.090 0.000 0.759 113 G HN 0.332 nan 8.290 nan 0.000 0.550 114 G N -1.105 107.788 108.800 0.154 0.000 2.201 114 G HA2 0.138 4.098 3.960 0.000 0.000 0.212 114 G HA3 0.138 4.098 3.960 0.000 0.000 0.212 114 G C 0.596 175.581 174.900 0.142 0.000 0.994 114 G CA 0.092 45.271 45.100 0.131 0.000 0.644 114 G HN 1.271 nan 8.290 nan 0.000 0.508 115 A N 0.183 123.112 122.820 0.182 0.000 2.407 115 A HA 0.688 5.008 4.320 0.000 0.000 0.248 115 A C 1.176 178.780 177.584 0.033 0.000 1.082 115 A CA 1.033 53.101 52.037 0.051 0.000 0.785 115 A CB 0.390 19.343 19.000 -0.079 0.000 1.020 115 A HN 0.360 nan 8.150 nan 0.000 0.489 116 K N 0.276 120.675 120.400 -0.003 0.000 2.284 116 K HA 0.108 4.428 4.320 0.000 0.000 0.198 116 K C -0.119 176.491 176.600 0.017 0.000 1.048 116 K CA 0.711 57.006 56.287 0.013 0.000 0.987 116 K CB 0.167 32.670 32.500 0.006 0.000 0.800 116 K HN 0.492 nan 8.250 nan 0.000 0.486 117 K N 0.704 121.093 120.400 -0.019 0.000 2.532 117 K HA 0.422 4.742 4.320 0.000 0.000 0.265 117 K C -1.228 175.337 176.600 -0.060 0.000 0.948 117 K CA -0.717 55.566 56.287 -0.006 0.000 0.842 117 K CB 2.705 35.197 32.500 -0.012 0.000 1.392 117 K HN -0.269 nan 8.250 nan 0.000 0.436 118 V N 2.467 122.371 119.914 -0.016 0.000 2.638 118 V HA 0.539 4.659 4.120 0.000 0.000 0.306 118 V C -0.504 175.583 176.094 -0.012 0.000 1.052 118 V CA -0.825 61.449 62.300 -0.043 0.000 0.885 118 V CB 2.048 33.899 31.823 0.046 0.000 0.999 118 V HN 0.597 nan 8.190 nan 0.000 0.424 119 I N 5.237 125.779 120.570 -0.048 0.000 2.410 119 I HA 0.467 4.637 4.170 0.000 0.000 0.286 119 I C -0.464 175.665 176.117 0.021 0.000 1.009 119 I CA -0.406 60.884 61.300 -0.017 0.000 1.111 119 I CB 1.778 39.741 38.000 -0.062 0.000 1.262 119 I HN 0.448 nan 8.210 nan 0.000 0.443 120 I N 5.358 125.970 120.570 0.070 0.000 2.396 120 I HA 0.042 4.212 4.170 0.000 0.000 0.289 120 I C 1.024 177.213 176.117 0.121 0.000 1.056 120 I CA -0.007 61.358 61.300 0.109 0.000 1.365 120 I CB 1.116 39.190 38.000 0.124 0.000 1.407 120 I HN 0.637 nan 8.210 nan 0.000 0.509 121 S N 5.550 121.337 115.700 0.146 0.000 3.811 121 S HA 0.639 5.109 4.470 0.000 0.000 0.205 121 S C 0.049 174.815 174.600 0.277 0.000 1.445 121 S CA -0.330 58.018 58.200 0.246 0.000 1.097 121 S CB -0.341 63.005 63.200 0.243 0.000 1.350 121 S HN 0.803 nan 8.310 nan 0.000 0.471 122 A N 1.394 124.341 122.820 0.212 0.000 2.549 122 A HA 0.624 4.944 4.320 0.000 0.000 0.297 122 A C -3.254 174.383 177.584 0.088 0.000 0.983 122 A CA -1.335 50.770 52.037 0.114 0.000 0.654 122 A CB 0.134 19.175 19.000 0.067 0.000 1.319 122 A HN 0.315 nan 8.150 nan 0.000 0.428 123 P HA 0.324 nan 4.420 nan 0.000 0.269 123 P C -2.608 174.713 177.300 0.035 0.000 1.209 123 P CA -0.545 62.574 63.100 0.032 0.000 0.776 123 P CB 0.027 31.734 31.700 0.012 0.000 0.876 124 P HA 0.230 nan 4.420 nan 0.000 0.276 124 P C 0.372 177.690 177.300 0.030 0.000 1.252 124 P CA -0.324 62.798 63.100 0.038 0.000 0.802 124 P CB 1.439 33.157 31.700 0.030 0.000 1.035 125 K N -0.037 120.387 120.400 0.040 0.000 2.314 125 K HA 0.001 4.321 4.320 0.000 0.000 0.198 125 K C 0.778 177.396 176.600 0.029 0.000 1.045 125 K CA 0.989 57.296 56.287 0.033 0.000 0.988 125 K CB 0.021 32.545 32.500 0.041 0.000 0.783 125 K HN 0.628 nan 8.250 nan 0.000 0.484 126 D N -1.009 119.412 120.400 0.035 0.000 2.494 126 D HA 0.028 4.668 4.640 0.000 0.000 0.256 126 D C 0.431 176.743 176.300 0.019 0.000 1.197 126 D CA -0.560 53.459 54.000 0.031 0.000 1.096 126 D CB -0.163 40.664 40.800 0.044 0.000 1.191 126 D HN -0.301 nan 8.370 nan 0.000 0.608 127 N N -0.709 118.005 118.700 0.023 0.000 2.322 127 N HA 0.119 4.859 4.740 0.000 0.000 0.216 127 N C -0.421 175.086 175.510 -0.005 0.000 1.144 127 N CA -0.091 52.964 53.050 0.009 0.000 0.830 127 N CB 0.370 38.871 38.487 0.023 0.000 1.034 127 N HN 0.158 nan 8.380 nan 0.000 0.484 128 V N 4.101 124.017 119.914 0.003 0.000 2.617 128 V HA -0.003 4.117 4.120 0.000 0.000 0.304 128 V C -1.679 174.343 176.094 -0.120 0.000 1.040 128 V CA -0.716 61.576 62.300 -0.014 0.000 1.149 128 V CB 0.349 32.187 31.823 0.026 0.000 0.914 128 V HN 0.165 nan 8.190 nan 0.000 0.487 129 P HA 0.108 nan 4.420 nan 0.000 0.267 129 P C -0.600 176.380 177.300 -0.533 0.000 1.205 129 P CA 0.050 62.856 63.100 -0.490 0.000 0.765 129 P CB 0.594 31.797 31.700 -0.829 0.000 0.828 130 M N 3.499 122.772 119.600 -0.544 0.000 2.264 130 M HA 0.358 4.838 4.480 0.000 0.000 0.352 130 M C -0.648 175.270 176.300 -0.636 0.000 1.173 130 M CA -0.402 54.659 55.300 -0.397 0.000 1.075 130 M CB 0.995 33.478 32.600 -0.196 0.000 1.621 130 M HN 0.298 nan 8.290 nan 0.000 0.457 131 Y N 1.069 121.340 120.300 -0.048 0.000 2.425 131 Y HA 0.561 5.111 4.550 0.000 0.000 0.344 131 Y C -0.512 175.358 175.900 -0.050 0.000 0.969 131 Y CA -0.972 57.097 58.100 -0.052 0.000 1.052 131 Y CB 1.765 40.186 38.460 -0.065 0.000 1.215 131 Y HN 0.284 nan 8.280 nan 0.000 0.451 132 V N 5.141 125.113 119.914 0.097 0.000 2.350 132 V HA 0.267 4.387 4.120 0.000 0.000 0.285 132 V C -0.119 175.979 176.094 0.006 0.000 1.014 132 V CA -1.048 61.275 62.300 0.038 0.000 0.831 132 V CB 1.098 32.930 31.823 0.016 0.000 1.000 132 V HN 0.716 nan 8.190 nan 0.000 0.433 133 M N 3.206 122.787 119.600 -0.031 0.000 2.248 133 M HA 0.171 4.651 4.480 0.000 0.000 0.343 133 M C 1.521 177.787 176.300 -0.057 0.000 1.243 133 M CA 1.501 56.751 55.300 -0.084 0.000 1.025 133 M CB -0.520 32.028 32.600 -0.088 0.000 1.759 133 M HN 1.067 nan 8.290 nan 0.000 0.452 134 G N 2.536 111.286 108.800 -0.083 0.000 2.205 134 G HA2 -0.211 3.749 3.960 0.000 0.000 0.261 134 G HA3 -0.211 3.749 3.960 0.000 0.000 0.261 134 G C 0.563 175.442 174.900 -0.035 0.000 0.980 134 G CA 0.414 45.485 45.100 -0.049 0.000 0.632 134 G HN 0.556 nan 8.290 nan 0.000 0.533 135 V N 0.322 120.218 119.914 -0.029 0.000 2.948 135 V HA 0.242 4.362 4.120 0.000 0.000 0.234 135 V C 1.459 177.555 176.094 0.003 0.000 1.205 135 V CA 1.708 63.999 62.300 -0.014 0.000 1.234 135 V CB 0.421 32.237 31.823 -0.011 0.000 1.020 135 V HN 0.723 nan 8.190 nan 0.000 0.491 136 N N 0.177 118.895 118.700 0.030 0.000 2.193 136 N HA -0.038 4.702 4.740 0.000 0.000 0.236 136 N C 0.809 176.425 175.510 0.176 0.000 1.347 136 N CA 0.461 53.564 53.050 0.088 0.000 0.812 136 N CB -0.937 37.604 38.487 0.089 0.000 1.297 136 N HN 0.507 nan 8.380 nan 0.000 0.499 137 N N 1.116 119.839 118.700 0.039 0.000 2.289 137 N HA -0.172 4.568 4.740 0.000 0.000 0.184 137 N C 1.172 176.607 175.510 -0.126 0.000 1.016 137 N CA 1.981 54.969 53.050 -0.103 0.000 0.872 137 N CB -0.800 37.450 38.487 -0.393 0.000 0.973 137 N HN 0.321 nan 8.380 nan 0.000 0.433 138 T N -1.993 112.523 114.554 -0.063 0.000 3.051 138 T HA 0.019 4.369 4.350 0.000 0.000 0.269 138 T C 1.395 176.205 174.700 0.184 0.000 1.127 138 T CA 0.669 62.837 62.100 0.114 0.000 1.107 138 T CB -0.207 68.711 68.868 0.082 0.000 0.898 138 T HN 0.291 nan 8.240 nan 0.000 0.517 139 E N -0.091 120.229 120.200 0.199 0.000 2.427 139 E HA 0.076 4.426 4.350 0.000 0.000 0.196 139 E C 0.002 176.788 176.600 0.311 0.000 1.028 139 E CA -0.265 56.284 56.400 0.248 0.000 0.864 139 E CB -0.064 29.805 29.700 0.281 0.000 0.813 139 E HN 0.725 nan 8.360 nan 0.000 0.514 140 Y N 1.838 122.172 120.300 0.057 0.000 2.610 140 Y HA -0.020 4.530 4.550 0.000 0.000 0.332 140 Y C -0.250 175.737 175.900 0.146 0.000 1.201 140 Y CA -0.078 57.978 58.100 -0.074 0.000 1.465 140 Y CB 0.564 38.748 38.460 -0.460 0.000 1.283 140 Y HN -0.221 nan 8.280 nan 0.000 0.563 141 D N 8.515 128.582 120.400 -0.555 0.000 2.542 141 D HA 0.222 4.862 4.640 0.000 0.000 0.252 141 D C -2.099 173.697 176.300 -0.840 0.000 1.222 141 D CA -2.067 51.608 54.000 -0.543 0.000 0.895 141 D CB 2.113 42.772 40.800 -0.234 0.000 1.207 141 D HN 0.375 nan 8.370 nan 0.000 0.558 142 P HA -0.142 nan 4.420 nan 0.000 0.219 142 P C 0.938 178.106 177.300 -0.219 0.000 1.146 142 P CA 0.797 63.667 63.100 -0.384 0.000 0.808 142 P CB 0.191 31.814 31.700 -0.128 0.000 0.779 143 S N -1.801 113.752 115.700 -0.245 0.000 2.671 143 S HA 0.168 4.638 4.470 0.000 0.000 0.220 143 S C 1.368 175.808 174.600 -0.266 0.000 0.951 143 S CA -0.017 58.067 58.200 -0.192 0.000 0.932 143 S CB -0.462 62.647 63.200 -0.153 0.000 0.777 143 S HN 0.217 nan 8.310 nan 0.000 0.508 144 K N -0.525 119.618 120.400 -0.428 0.000 2.544 144 K HA 0.328 4.648 4.320 0.000 0.000 0.213 144 K C -1.055 175.038 176.600 -0.844 0.000 1.392 144 K CA 0.140 55.991 56.287 -0.725 0.000 0.980 144 K CB 0.726 32.558 32.500 -1.113 0.000 1.177 144 K HN 0.340 nan 8.250 nan 0.000 0.570 145 F N 0.517 120.470 119.950 0.006 0.000 2.556 145 F HA 0.395 4.923 4.527 0.000 0.000 0.314 145 F C 0.608 176.517 175.800 0.181 0.000 1.106 145 F CA -1.101 56.978 58.000 0.132 0.000 0.911 145 F CB 1.350 40.510 39.000 0.267 0.000 1.190 145 F HN -0.218 nan 8.300 nan 0.000 0.448 146 N N 0.618 119.515 118.700 0.327 0.000 2.273 146 N HA 0.179 4.919 4.740 0.000 0.000 0.192 146 N C -0.775 174.860 175.510 0.208 0.000 1.132 146 N CA 0.523 53.708 53.050 0.225 0.000 0.887 146 N CB 1.535 40.106 38.487 0.140 0.000 1.048 146 N HN 0.225 nan 8.380 nan 0.000 0.490 147 V N 3.274 123.334 119.914 0.243 0.000 2.443 147 V HA 0.504 4.624 4.120 0.000 0.000 0.293 147 V C -0.025 176.181 176.094 0.186 0.000 1.021 147 V CA -0.873 61.535 62.300 0.181 0.000 0.848 147 V CB 1.864 33.782 31.823 0.158 0.000 0.998 147 V HN 0.040 nan 8.190 nan 0.000 0.424 148 I N 1.280 121.938 120.570 0.147 0.000 3.206 148 I HA 0.914 5.084 4.170 0.000 0.000 0.313 148 I C -0.409 175.767 176.117 0.099 0.000 1.103 148 I CA -0.671 60.719 61.300 0.150 0.000 0.985 148 I CB 2.508 40.657 38.000 0.249 0.000 1.240 148 I HN 0.513 nan 8.210 nan 0.000 0.464 149 S N 1.198 116.947 115.700 0.082 0.000 2.513 149 S HA 0.388 4.858 4.470 0.000 0.000 0.299 149 S C -0.246 174.398 174.600 0.074 0.000 1.087 149 S CA -0.602 57.634 58.200 0.060 0.000 1.012 149 S CB 1.284 64.495 63.200 0.019 0.000 1.044 149 S HN 0.769 nan 8.310 nan 0.000 0.485 150 N N 3.011 121.760 118.700 0.082 0.000 2.295 150 N HA 0.446 5.186 4.740 0.000 0.000 0.221 150 N C 0.668 176.284 175.510 0.177 0.000 1.129 150 N CA 0.702 53.791 53.050 0.066 0.000 0.836 150 N CB -0.135 38.306 38.487 -0.076 0.000 1.040 150 N HN 0.964 nan 8.380 nan 0.000 0.494 151 A N -0.527 122.379 122.820 0.143 0.000 5.700 151 A HA -0.214 4.106 4.320 0.000 0.000 0.288 151 A C 0.357 178.064 177.584 0.205 0.000 2.009 151 A CA 1.015 53.130 52.037 0.131 0.000 0.716 151 A CB -2.081 16.970 19.000 0.086 0.000 1.208 151 A HN 0.887 nan 8.150 nan 0.000 0.371 152 S N -2.140 113.623 115.700 0.105 0.000 2.671 152 S HA 0.537 5.007 4.470 0.000 0.000 0.299 152 S C 1.238 175.742 174.600 -0.160 0.000 1.116 152 S CA 0.363 58.479 58.200 -0.139 0.000 0.912 152 S CB 1.000 64.135 63.200 -0.109 0.000 1.130 152 S HN 2.448 nan 8.310 nan 0.000 0.501 153 C N 0.041 119.081 119.300 -0.433 0.000 2.429 153 C HA -0.003 4.457 4.460 0.000 0.000 0.277 153 C C 2.434 177.425 174.990 0.002 0.000 1.262 153 C CA 1.490 60.454 59.018 -0.090 0.000 1.733 153 C CB -2.253 25.460 27.740 -0.045 0.000 2.010 153 C HN 0.893 nan 8.230 nan 0.000 0.483 154 T N 1.140 115.704 114.554 0.017 0.000 2.777 154 T HA -0.101 4.249 4.350 0.000 0.000 0.266 154 T C 1.876 176.481 174.700 -0.158 0.000 1.040 154 T CA 2.273 64.330 62.100 -0.072 0.000 1.141 154 T CB -0.659 68.295 68.868 0.142 0.000 0.868 154 T HN 0.695 nan 8.240 nan 0.000 0.444 155 T N 2.429 116.943 114.554 -0.065 0.000 2.788 155 T HA -0.071 4.279 4.350 0.000 0.000 0.268 155 T C 1.944 176.612 174.700 -0.054 0.000 1.044 155 T CA 0.777 62.847 62.100 -0.050 0.000 1.139 155 T CB -0.303 68.558 68.868 -0.011 0.000 0.867 155 T HN 0.381 nan 8.240 nan 0.000 0.454 156 N N 0.323 119.011 118.700 -0.020 0.000 2.381 156 N HA -0.070 4.670 4.740 0.000 0.000 0.182 156 N C 2.057 177.521 175.510 -0.076 0.000 1.025 156 N CA 0.675 53.728 53.050 0.006 0.000 0.888 156 N CB -0.193 38.369 38.487 0.124 0.000 0.965 156 N HN 0.407 nan 8.380 nan 0.000 0.438 157 C N 0.106 119.263 119.300 -0.239 0.000 2.522 157 C HA 0.118 4.578 4.460 0.000 0.000 0.280 157 C C 2.618 177.487 174.990 -0.202 0.000 1.303 157 C CA -0.018 58.803 59.018 -0.328 0.000 1.709 157 C CB -1.015 26.172 27.740 -0.922 0.000 2.071 157 C HN 0.321 nan 8.230 nan 0.000 0.492 158 L N 2.343 123.449 121.223 -0.196 0.000 2.027 158 L HA 0.180 4.520 4.340 0.000 0.000 0.206 158 L C 2.682 179.505 176.870 -0.078 0.000 1.074 158 L CA 2.557 57.325 54.840 -0.119 0.000 0.745 158 L CB -1.171 40.825 42.059 -0.104 0.000 0.898 158 L HN 0.383 nan 8.230 nan 0.000 0.433 159 A N 0.909 123.689 122.820 -0.067 0.000 1.869 159 A HA -0.180 4.140 4.320 0.000 0.000 0.218 159 A C 0.076 177.634 177.584 -0.044 0.000 1.203 159 A CA 2.371 54.381 52.037 -0.046 0.000 0.638 159 A CB -2.369 16.611 19.000 -0.034 0.000 0.831 159 A HN 0.521 nan 8.150 nan 0.000 0.450 160 P HA -0.137 nan 4.420 nan 0.000 0.216 160 P C 1.729 178.993 177.300 -0.060 0.000 1.153 160 P CA 1.259 64.335 63.100 -0.040 0.000 0.848 160 P CB -0.183 31.504 31.700 -0.021 0.000 0.787 161 L N 0.297 121.477 121.223 -0.071 0.000 2.027 161 L HA -0.023 4.317 4.340 0.000 0.000 0.206 161 L C 2.558 179.379 176.870 -0.082 0.000 1.074 161 L CA 2.145 56.924 54.840 -0.102 0.000 0.745 161 L CB -1.637 40.365 42.059 -0.095 0.000 0.898 161 L HN -0.096 nan 8.230 nan 0.000 0.433 162 A N -0.349 122.436 122.820 -0.058 0.000 1.908 162 A HA -0.303 4.017 4.320 0.000 0.000 0.218 162 A C 2.464 180.028 177.584 -0.034 0.000 1.181 162 A CA 2.192 54.206 52.037 -0.038 0.000 0.627 162 A CB -0.715 18.265 19.000 -0.033 0.000 0.818 162 A HN 0.561 nan 8.150 nan 0.000 0.445 163 K N -0.210 120.165 120.400 -0.043 0.000 2.002 163 K HA -0.116 4.204 4.320 0.000 0.000 0.209 163 K C 1.860 178.425 176.600 -0.057 0.000 1.048 163 K CA 1.732 57.993 56.287 -0.043 0.000 0.930 163 K CB -0.371 32.105 32.500 -0.041 0.000 0.714 163 K HN 0.491 nan 8.250 nan 0.000 0.438 164 I N 1.363 121.891 120.570 -0.071 0.000 2.163 164 I HA -0.314 3.856 4.170 0.000 0.000 0.243 164 I C 2.285 178.355 176.117 -0.078 0.000 1.085 164 I CA 0.932 62.177 61.300 -0.093 0.000 1.347 164 I CB -0.324 37.606 38.000 -0.117 0.000 1.044 164 I HN 0.232 nan 8.210 nan 0.000 0.408 165 I N 0.780 121.338 120.570 -0.020 0.000 2.202 165 I HA -0.277 3.893 4.170 0.000 0.000 0.242 165 I C 2.347 178.511 176.117 0.078 0.000 1.091 165 I CA 1.717 63.083 61.300 0.109 0.000 1.368 165 I CB -1.591 36.463 38.000 0.091 0.000 1.058 165 I HN 0.342 nan 8.210 nan 0.000 0.410 166 N N 1.328 120.037 118.700 0.016 0.000 2.120 166 N HA -0.203 4.537 4.740 0.000 0.000 0.188 166 N C 1.428 176.911 175.510 -0.045 0.000 1.024 166 N CA 1.662 54.714 53.050 0.004 0.000 0.852 166 N CB -0.060 38.423 38.487 -0.006 0.000 1.003 166 N HN 0.185 nan 8.380 nan 0.000 0.424 167 D N -0.089 120.261 120.400 -0.083 0.000 2.123 167 D HA -0.117 4.523 4.640 0.000 0.000 0.196 167 D C 1.762 177.938 176.300 -0.206 0.000 0.992 167 D CA 1.005 54.933 54.000 -0.119 0.000 0.833 167 D CB -0.004 40.728 40.800 -0.115 0.000 0.954 167 D HN 0.247 nan 8.370 nan 0.000 0.455 168 K N -0.599 119.587 120.400 -0.356 0.000 2.067 168 K HA 0.033 4.353 4.320 0.000 0.000 0.203 168 K C 1.753 177.854 176.600 -0.832 0.000 1.048 168 K CA 0.712 56.562 56.287 -0.727 0.000 0.954 168 K CB -0.088 31.680 32.500 -1.220 0.000 0.737 168 K HN 0.251 nan 8.250 nan 0.000 0.444 169 F N -0.481 119.455 119.950 -0.024 0.000 2.740 169 F HA 0.317 4.844 4.527 0.000 0.000 0.304 169 F C 0.698 176.493 175.800 -0.008 0.000 1.098 169 F CA 0.001 57.993 58.000 -0.013 0.000 1.258 169 F CB 0.266 39.261 39.000 -0.009 0.000 1.061 169 F HN 0.051 nan 8.300 nan 0.000 0.598 170 G N 2.342 111.210 108.800 0.113 0.000 3.399 170 G HA2 -0.203 3.757 3.960 0.000 0.000 0.685 170 G HA3 -0.203 3.757 3.960 0.000 0.000 0.685 170 G C -0.692 174.260 174.900 0.087 0.000 0.952 170 G CA -0.880 44.262 45.100 0.070 0.000 0.793 170 G HN 0.207 nan 8.290 nan 0.000 0.492 171 I N 3.186 123.792 120.570 0.060 0.000 2.312 171 I HA 0.144 4.314 4.170 0.000 0.000 0.291 171 I C 1.746 177.887 176.117 0.041 0.000 1.031 171 I CA -0.806 60.527 61.300 0.055 0.000 1.293 171 I CB 1.264 39.288 38.000 0.040 0.000 1.403 171 I HN 0.336 nan 8.210 nan 0.000 0.484 172 V N 5.774 125.715 119.914 0.044 0.000 2.346 172 V HA -0.083 4.037 4.120 0.000 0.000 0.244 172 V C 0.592 176.701 176.094 0.026 0.000 1.037 172 V CA 1.391 63.709 62.300 0.030 0.000 1.029 172 V CB -0.570 31.269 31.823 0.027 0.000 0.663 172 V HN 0.901 nan 8.190 nan 0.000 0.454 173 E N -1.273 118.950 120.200 0.038 0.000 2.375 173 E HA 0.622 4.972 4.350 0.000 0.000 0.280 173 E C -0.609 176.025 176.600 0.056 0.000 0.972 173 E CA -0.573 55.848 56.400 0.036 0.000 0.782 173 E CB 1.948 31.664 29.700 0.027 0.000 1.229 173 E HN 0.169 nan 8.360 nan 0.000 0.439 174 G N 1.450 110.276 108.800 0.042 0.000 2.706 174 G HA2 0.594 4.555 3.960 0.000 0.000 0.297 174 G HA3 0.594 4.555 3.960 0.000 0.000 0.297 174 G C -1.497 173.420 174.900 0.027 0.000 1.403 174 G CA -0.807 44.319 45.100 0.043 0.000 0.954 174 G HN 0.350 nan 8.290 nan 0.000 0.500 175 L N 2.040 123.279 121.223 0.026 0.000 2.362 175 L HA 0.655 4.995 4.340 0.000 0.000 0.275 175 L C -0.016 176.846 176.870 -0.013 0.000 0.998 175 L CA -0.733 54.112 54.840 0.009 0.000 0.820 175 L CB 2.276 44.349 42.059 0.023 0.000 1.270 175 L HN 0.507 nan 8.230 nan 0.000 0.415 176 M N 2.388 121.972 119.600 -0.026 0.000 2.528 176 M HA 0.555 5.035 4.480 0.000 0.000 0.321 176 M C -1.343 174.924 176.300 -0.055 0.000 1.153 176 M CA -0.096 55.178 55.300 -0.043 0.000 0.951 176 M CB 2.210 34.781 32.600 -0.048 0.000 1.705 176 M HN 0.484 nan 8.290 nan 0.000 0.451 177 T N 2.348 116.861 114.554 -0.068 0.000 2.879 177 T HA 0.385 4.735 4.350 0.000 0.000 0.290 177 T C -0.977 173.662 174.700 -0.101 0.000 0.993 177 T CA -0.349 61.702 62.100 -0.081 0.000 0.975 177 T CB 1.570 70.395 68.868 -0.072 0.000 0.981 177 T HN 0.725 nan 8.240 nan 0.000 0.439 178 T N 2.801 117.268 114.554 -0.145 0.000 2.797 178 T HA 0.540 4.890 4.350 0.000 0.000 0.279 178 T C -0.472 174.103 174.700 -0.208 0.000 0.991 178 T CA -0.483 61.520 62.100 -0.161 0.000 0.979 178 T CB 0.570 69.314 68.868 -0.206 0.000 0.943 178 T HN 0.314 nan 8.240 nan 0.000 0.444 179 V N 7.118 126.969 119.914 -0.106 0.000 2.368 179 V HA 0.311 4.431 4.120 0.000 0.000 0.266 179 V C 0.251 176.367 176.094 0.035 0.000 1.045 179 V CA -0.511 61.754 62.300 -0.057 0.000 0.899 179 V CB -0.061 31.730 31.823 -0.052 0.000 1.006 179 V HN 0.901 nan 8.190 nan 0.000 0.470 180 H N 2.582 121.644 119.070 -0.013 0.000 2.473 180 H HA 0.421 4.977 4.556 0.000 0.000 0.327 180 H C 0.568 175.880 175.328 -0.028 0.000 1.105 180 H CA -0.537 55.495 56.048 -0.027 0.000 1.280 180 H CB 1.555 31.316 29.762 -0.002 0.000 1.450 180 H HN 0.753 nan 8.280 nan 0.000 0.492 181 S N 2.478 118.208 115.700 0.050 0.000 2.624 181 S HA 0.004 4.474 4.470 0.000 0.000 0.263 181 S C 1.354 175.946 174.600 -0.014 0.000 1.287 181 S CA -0.820 57.385 58.200 0.007 0.000 0.990 181 S CB 0.709 63.893 63.200 -0.027 0.000 0.950 181 S HN 0.585 nan 8.310 nan 0.000 0.561 182 L N -0.494 120.723 121.223 -0.010 0.000 2.353 182 L HA 0.078 4.418 4.340 0.000 0.000 0.220 182 L C 2.067 178.914 176.870 -0.038 0.000 1.133 182 L CA 1.619 56.451 54.840 -0.014 0.000 0.798 182 L CB -2.270 39.787 42.059 -0.003 0.000 0.922 182 L HN 0.900 nan 8.230 nan 0.000 0.445 183 T N -3.024 111.497 114.554 -0.055 0.000 3.081 183 T HA 0.493 4.843 4.350 0.000 0.000 0.255 183 T C 1.103 175.738 174.700 -0.109 0.000 1.113 183 T CA 0.158 62.223 62.100 -0.058 0.000 1.082 183 T CB -0.373 68.475 68.868 -0.033 0.000 0.939 183 T HN 0.444 nan 8.240 nan 0.000 0.506 199 W N 3.070 124.372 121.300 0.003 0.000 2.363 199 W HA 0.047 4.707 4.660 0.000 0.000 0.296 199 W C 1.999 178.520 176.519 0.003 0.000 1.212 199 W CA 0.552 57.898 57.345 0.003 0.000 1.260 199 W CB -0.646 28.815 29.460 0.002 0.000 1.131 199 W HN 0.499 nan 8.180 nan 0.000 0.530 200 R N 0.216 120.854 120.500 0.229 0.000 2.081 200 R HA -0.091 4.249 4.340 0.000 0.000 0.235 200 R C 2.332 178.691 176.300 0.098 0.000 1.131 200 R CA 1.663 57.842 56.100 0.133 0.000 0.960 200 R CB -1.130 29.223 30.300 0.089 0.000 0.856 200 R HN 0.073 nan 8.270 nan 0.000 0.436 201 A N 0.944 123.821 122.820 0.096 0.000 2.032 201 A HA -0.125 4.196 4.320 0.000 0.000 0.221 201 A C 2.242 179.864 177.584 0.062 0.000 1.165 201 A CA 1.807 53.887 52.037 0.071 0.000 0.645 201 A CB -0.850 18.190 19.000 0.068 0.000 0.807 201 A HN 0.494 nan 8.150 nan 0.000 0.453 202 G N -1.215 107.628 108.800 0.073 0.000 2.813 202 G HA2 0.086 4.046 3.960 0.000 0.000 0.209 202 G HA3 0.086 4.046 3.960 0.000 0.000 0.209 202 G C 0.832 175.748 174.900 0.026 0.000 1.150 202 G CA -0.407 44.719 45.100 0.044 0.000 0.785 202 G HN 0.300 nan 8.290 nan 0.000 0.535 203 R N -0.219 120.302 120.500 0.034 0.000 2.679 203 R HA 0.118 4.458 4.340 0.000 0.000 0.269 203 R C 0.228 176.538 176.300 0.018 0.000 1.076 203 R CA -0.840 55.273 56.100 0.022 0.000 1.160 203 R CB 0.103 30.422 30.300 0.030 0.000 1.054 203 R HN 0.065 nan 8.270 nan 0.000 0.507 204 C N 1.973 121.279 119.300 0.011 0.000 2.519 204 C HA 0.062 4.522 4.460 0.000 0.000 0.402 204 C C 1.881 176.880 174.990 0.014 0.000 1.475 204 C CA 0.227 59.251 59.018 0.010 0.000 1.504 204 C CB -1.336 26.408 27.740 0.006 0.000 2.454 204 C HN 0.770 nan 8.230 nan 0.000 0.615 205 A N 4.900 127.728 122.820 0.015 0.000 2.016 205 A HA 0.164 4.484 4.320 0.000 0.000 0.217 205 A C 2.214 179.807 177.584 0.015 0.000 1.162 205 A CA 1.440 53.487 52.037 0.017 0.000 0.662 205 A CB -0.757 18.253 19.000 0.017 0.000 0.812 205 A HN 1.213 nan 8.150 nan 0.000 0.450 206 G N 0.728 109.535 108.800 0.011 0.000 2.471 206 G HA2 -0.172 3.788 3.960 0.000 0.000 0.219 206 G HA3 -0.172 3.788 3.960 0.000 0.000 0.219 206 G C 0.864 175.770 174.900 0.010 0.000 1.125 206 G CA 1.141 46.247 45.100 0.009 0.000 0.775 206 G HN 0.725 nan 8.290 nan 0.000 0.548 207 N N -0.828 117.878 118.700 0.011 0.000 2.305 207 N HA 0.093 4.833 4.740 0.000 0.000 0.248 207 N C -0.698 174.819 175.510 0.012 0.000 1.290 207 N CA -0.454 52.602 53.050 0.010 0.000 0.873 207 N CB -0.012 38.479 38.487 0.008 0.000 1.261 207 N HN 0.025 nan 8.380 nan 0.000 0.504 208 N N 0.588 119.297 118.700 0.015 0.000 2.265 208 N HA 0.470 5.210 4.740 0.000 0.000 0.300 208 N C -0.951 174.571 175.510 0.020 0.000 1.148 208 N CA -0.424 52.637 53.050 0.017 0.000 0.772 208 N CB 2.460 40.959 38.487 0.020 0.000 1.434 208 N HN 0.034 nan 8.380 nan 0.000 0.481 209 I N 2.215 122.796 120.570 0.019 0.000 2.339 209 I HA 0.411 4.581 4.170 0.000 0.000 0.290 209 I C -0.255 175.874 176.117 0.021 0.000 0.994 209 I CA -0.438 60.873 61.300 0.018 0.000 1.191 209 I CB 1.010 39.018 38.000 0.013 0.000 1.343 209 I HN 0.249 nan 8.210 nan 0.000 0.458 210 I N 8.304 128.889 120.570 0.025 0.000 2.411 210 I HA 0.335 4.505 4.170 0.000 0.000 0.284 210 I C -2.443 173.689 176.117 0.024 0.000 1.012 210 I CA -2.053 59.264 61.300 0.029 0.000 1.119 210 I CB 1.754 39.776 38.000 0.037 0.000 1.261 210 I HN 0.204 nan 8.210 nan 0.000 0.448 211 P HA 0.246 nan 4.420 nan 0.000 0.268 211 P C -0.653 176.655 177.300 0.013 0.000 1.205 211 P CA 0.043 63.147 63.100 0.007 0.000 0.771 211 P CB 0.935 32.638 31.700 0.005 0.000 0.858 212 A N 1.819 124.641 122.820 0.003 0.000 2.602 212 A HA 0.674 4.994 4.320 0.000 0.000 0.290 212 A C -0.783 176.800 177.584 -0.002 0.000 1.114 212 A CA -0.438 51.607 52.037 0.013 0.000 0.683 212 A CB 0.873 19.898 19.000 0.041 0.000 1.281 212 A HN 0.334 nan 8.150 nan 0.000 0.416 213 S N -0.181 115.522 115.700 0.006 0.000 2.616 213 S HA 0.794 5.264 4.470 0.000 0.000 0.277 213 S C -0.191 174.416 174.600 0.012 0.000 1.234 213 S CA -0.163 58.036 58.200 -0.002 0.000 1.028 213 S CB 1.414 64.610 63.200 -0.006 0.000 0.988 213 S HN 1.091 nan 8.310 nan 0.000 0.522 214 T N 0.089 114.644 114.554 0.001 0.000 3.041 214 T HA 0.530 4.880 4.350 0.000 0.000 0.321 214 T C 0.469 175.169 174.700 -0.000 0.000 1.184 214 T CA -0.376 61.733 62.100 0.015 0.000 1.050 214 T CB 0.994 69.865 68.868 0.006 0.000 1.159 214 T HN 0.636 nan 8.240 nan 0.000 0.469 215 G N 1.695 110.497 108.800 0.004 0.000 3.189 215 G HA2 0.435 4.395 3.960 0.000 0.000 0.225 215 G HA3 0.435 4.395 3.960 0.000 0.000 0.225 215 G C 1.480 176.374 174.900 -0.010 0.000 1.159 215 G CA 0.597 45.694 45.100 -0.006 0.000 0.763 215 G HN 0.984 nan 8.290 nan 0.000 0.549 216 A N 1.538 124.354 122.820 -0.008 0.000 1.873 216 A HA 0.065 4.385 4.320 0.000 0.000 0.218 216 A C 2.802 180.370 177.584 -0.027 0.000 1.193 216 A CA 2.425 54.452 52.037 -0.017 0.000 0.629 216 A CB -0.850 18.139 19.000 -0.018 0.000 0.826 216 A HN 0.820 nan 8.150 nan 0.000 0.447 217 A N -0.688 122.116 122.820 -0.028 0.000 1.917 217 A HA -0.201 4.119 4.320 0.000 0.000 0.219 217 A C 2.097 179.667 177.584 -0.023 0.000 1.182 217 A CA 2.049 54.070 52.037 -0.028 0.000 0.633 217 A CB -0.359 18.626 19.000 -0.026 0.000 0.819 217 A HN 0.410 nan 8.150 nan 0.000 0.448 218 K N -0.286 120.102 120.400 -0.021 0.000 2.062 218 K HA 0.079 4.399 4.320 0.000 0.000 0.205 218 K C 2.267 178.853 176.600 -0.024 0.000 1.051 218 K CA 1.241 57.516 56.287 -0.020 0.000 0.941 218 K CB -0.971 31.519 32.500 -0.017 0.000 0.719 218 K HN 0.437 nan 8.250 nan 0.000 0.440 219 A N 1.319 124.124 122.820 -0.025 0.000 1.940 219 A HA -0.126 4.194 4.320 0.000 0.000 0.219 219 A C 2.461 180.024 177.584 -0.036 0.000 1.176 219 A CA 1.576 53.595 52.037 -0.030 0.000 0.631 219 A CB -0.709 18.276 19.000 -0.025 0.000 0.814 219 A HN 0.060 nan 8.150 nan 0.000 0.446 220 V N -0.138 119.756 119.914 -0.032 0.000 2.490 220 V HA -0.183 3.937 4.120 0.000 0.000 0.250 220 V C 2.716 178.791 176.094 -0.031 0.000 1.061 220 V CA 1.802 64.082 62.300 -0.033 0.000 1.064 220 V CB -1.289 30.515 31.823 -0.033 0.000 0.670 220 V HN 0.631 nan 8.190 nan 0.000 0.461 221 G N -0.544 108.239 108.800 -0.028 0.000 2.471 221 G HA2 -0.193 3.767 3.960 0.000 0.000 0.219 221 G HA3 -0.193 3.767 3.960 0.000 0.000 0.219 221 G C 1.670 176.552 174.900 -0.029 0.000 1.125 221 G CA 0.571 45.656 45.100 -0.024 0.000 0.775 221 G HN 0.489 nan 8.290 nan 0.000 0.548 222 K N -0.301 120.075 120.400 -0.039 0.000 2.128 222 K HA 0.136 4.456 4.320 0.000 0.000 0.202 222 K C 2.469 179.029 176.600 -0.065 0.000 1.050 222 K CA 0.399 56.655 56.287 -0.051 0.000 0.966 222 K CB 0.000 32.463 32.500 -0.063 0.000 0.759 222 K HN 0.158 nan 8.250 nan 0.000 0.454 223 V N 1.746 121.620 119.914 -0.067 0.000 2.515 223 V HA -0.097 4.023 4.120 0.000 0.000 0.250 223 V C 1.182 177.252 176.094 -0.039 0.000 1.058 223 V CA 1.218 63.477 62.300 -0.069 0.000 1.064 223 V CB -0.239 31.550 31.823 -0.056 0.000 0.675 223 V HN 0.225 nan 8.190 nan 0.000 0.461 224 I N 0.227 120.778 120.570 -0.032 0.000 2.668 224 I HA 0.223 4.393 4.170 0.000 0.000 0.276 224 I C -1.780 174.326 176.117 -0.018 0.000 1.139 224 I CA -1.579 59.708 61.300 -0.021 0.000 1.133 224 I CB 1.703 39.690 38.000 -0.021 0.000 1.327 224 I HN 0.087 nan 8.210 nan 0.000 0.520 225 P HA -0.309 nan 4.420 nan 0.000 0.220 225 P C 1.671 178.965 177.300 -0.009 0.000 1.155 225 P CA 1.684 64.777 63.100 -0.012 0.000 0.880 225 P CB 0.303 32.000 31.700 -0.006 0.000 0.790 226 A N -1.323 121.492 122.820 -0.008 0.000 2.076 226 A HA -0.150 4.170 4.320 0.000 0.000 0.220 226 A C 1.956 179.536 177.584 -0.006 0.000 1.160 226 A CA 1.358 53.391 52.037 -0.006 0.000 0.653 226 A CB -1.428 17.568 19.000 -0.007 0.000 0.801 226 A HN 0.206 nan 8.150 nan 0.000 0.455 227 L N -0.726 120.491 121.223 -0.009 0.000 2.607 227 L HA 0.095 4.435 4.340 0.000 0.000 0.228 227 L C 0.637 177.501 176.870 -0.008 0.000 1.123 227 L CA -0.424 54.412 54.840 -0.008 0.000 0.890 227 L CB -0.497 41.555 42.059 -0.010 0.000 1.103 227 L HN 0.401 nan 8.230 nan 0.000 0.468 228 N N 0.680 119.375 118.700 -0.010 0.000 2.412 228 N HA 0.096 4.836 4.740 0.000 0.000 0.258 228 N C 1.322 176.828 175.510 -0.007 0.000 1.236 228 N CA 1.293 54.337 53.050 -0.010 0.000 0.882 228 N CB 0.566 39.047 38.487 -0.009 0.000 1.066 228 N HN 0.273 nan 8.380 nan 0.000 0.465 229 G N 2.855 111.650 108.800 -0.008 0.000 2.212 229 G HA2 -0.347 3.613 3.960 0.000 0.000 0.266 229 G HA3 -0.347 3.613 3.960 0.000 0.000 0.266 229 G C 0.841 175.739 174.900 -0.003 0.000 0.978 229 G CA 0.707 45.803 45.100 -0.006 0.000 0.632 229 G HN 0.656 nan 8.290 nan 0.000 0.537 230 K N -0.599 119.800 120.400 -0.002 0.000 2.393 230 K HA 0.462 4.782 4.320 0.000 0.000 0.193 230 K C 0.697 177.299 176.600 0.004 0.000 1.026 230 K CA 0.302 56.591 56.287 0.002 0.000 1.064 230 K CB 0.379 32.881 32.500 0.005 0.000 0.833 230 K HN 0.403 nan 8.250 nan 0.000 0.521 231 L N -0.611 120.611 121.223 -0.002 0.000 2.393 231 L HA 0.456 4.796 4.340 0.000 0.000 0.260 231 L C -0.468 176.397 176.870 -0.008 0.000 1.002 231 L CA -0.791 54.046 54.840 -0.004 0.000 0.818 231 L CB 2.469 44.522 42.059 -0.010 0.000 1.369 231 L HN -0.227 nan 8.230 nan 0.000 0.412 232 T N 0.020 114.568 114.554 -0.010 0.000 2.827 232 T HA 0.741 5.091 4.350 0.000 0.000 0.328 232 T C -1.084 173.605 174.700 -0.018 0.000 1.598 232 T CA 0.114 62.206 62.100 -0.014 0.000 1.043 232 T CB 1.944 70.805 68.868 -0.011 0.000 1.447 232 T HN 0.993 nan 8.240 nan 0.000 0.491 233 G N 1.539 110.325 108.800 -0.024 0.000 2.619 233 G HA2 0.721 4.681 3.960 0.000 0.000 0.305 233 G HA3 0.721 4.681 3.960 0.000 0.000 0.305 233 G C -1.339 173.539 174.900 -0.037 0.000 1.330 233 G CA -0.326 44.755 45.100 -0.032 0.000 0.789 233 G HN 1.065 nan 8.290 nan 0.000 0.487 234 M N -1.597 117.973 119.600 -0.051 0.000 2.843 234 M HA 0.913 5.393 4.480 0.000 0.000 0.273 234 M C -0.910 175.335 176.300 -0.092 0.000 1.286 234 M CA -1.092 54.175 55.300 -0.055 0.000 0.807 234 M CB 1.899 34.474 32.600 -0.042 0.000 1.684 234 M HN 1.443 nan 8.290 nan 0.000 0.458 235 A N 0.886 123.648 122.820 -0.095 0.000 2.423 235 A HA 0.933 5.253 4.320 0.000 0.000 0.304 235 A C -1.306 176.223 177.584 -0.090 0.000 1.104 235 A CA -0.834 51.106 52.037 -0.161 0.000 0.757 235 A CB 1.557 20.426 19.000 -0.220 0.000 1.313 235 A HN 0.840 nan 8.150 nan 0.000 0.423 236 I N 1.757 122.269 120.570 -0.095 0.000 2.476 236 I HA 0.288 4.458 4.170 0.000 0.000 0.281 236 I C -0.155 175.964 176.117 0.003 0.000 1.040 236 I CA -0.337 60.942 61.300 -0.034 0.000 1.094 236 I CB 1.601 39.580 38.000 -0.035 0.000 1.219 236 I HN 0.649 nan 8.210 nan 0.000 0.450 237 R N 5.083 125.607 120.500 0.039 0.000 2.340 237 R HA 0.547 4.887 4.340 0.000 0.000 0.300 237 R C -0.462 175.867 176.300 0.048 0.000 1.069 237 R CA -0.402 55.742 56.100 0.073 0.000 0.984 237 R CB 1.692 32.039 30.300 0.078 0.000 1.003 237 R HN 0.484 nan 8.270 nan 0.000 0.459 238 V N 0.269 120.213 119.914 0.051 0.000 3.001 238 V HA 0.431 4.551 4.120 0.000 0.000 0.314 238 V C -1.994 174.120 176.094 0.033 0.000 1.099 238 V CA -2.118 60.205 62.300 0.037 0.000 0.989 238 V CB 2.058 33.903 31.823 0.037 0.000 1.040 238 V HN 0.635 nan 8.190 nan 0.000 0.434 239 P HA -0.007 nan 4.420 nan 0.000 0.242 239 P C 0.590 177.900 177.300 0.016 0.000 1.198 239 P CA 0.683 63.795 63.100 0.019 0.000 0.756 239 P CB -0.842 30.867 31.700 0.016 0.000 0.911 240 T N -2.445 112.122 114.554 0.021 0.000 2.897 240 T HA 0.230 4.580 4.350 0.000 0.000 0.294 240 T C -1.373 173.329 174.700 0.002 0.000 1.004 240 T CA -1.866 60.244 62.100 0.016 0.000 1.106 240 T CB 1.174 70.062 68.868 0.033 0.000 0.949 240 T HN -0.088 nan 8.240 nan 0.000 0.520 241 P HA 0.020 nan 4.420 nan 0.000 0.216 241 P C 0.115 177.390 177.300 -0.041 0.000 1.153 241 P CA 1.226 64.308 63.100 -0.030 0.000 0.848 241 P CB 0.102 31.776 31.700 -0.043 0.000 0.787 242 D N -2.556 117.823 120.400 -0.036 0.000 2.609 242 D HA 0.400 5.040 4.640 0.000 0.000 0.239 242 D C -1.556 174.738 176.300 -0.009 0.000 1.229 242 D CA -0.573 53.405 54.000 -0.036 0.000 0.808 242 D CB 1.638 42.402 40.800 -0.061 0.000 1.448 242 D HN -0.211 nan 8.370 nan 0.000 0.433 243 V N 0.661 120.560 119.914 -0.024 0.000 3.264 243 V HA 0.023 4.143 4.120 0.000 0.000 0.470 243 V C -0.422 175.643 176.094 -0.049 0.000 0.682 243 V CA 0.165 62.461 62.300 -0.008 0.000 2.011 243 V CB -1.043 30.844 31.823 0.106 0.000 2.470 243 V HN 0.638 nan 8.190 nan 0.000 0.498 244 S N 2.753 118.276 115.700 -0.294 0.000 2.745 244 S HA 0.984 5.454 4.470 0.000 0.000 0.306 244 S C -0.444 174.016 174.600 -0.233 0.000 1.137 244 S CA -0.532 57.464 58.200 -0.340 0.000 0.900 244 S CB 2.512 65.350 63.200 -0.604 0.000 1.176 244 S HN 1.224 nan 8.310 nan 0.000 0.520 245 V N 0.651 120.518 119.914 -0.079 0.000 2.971 245 V HA 0.605 4.725 4.120 0.000 0.000 0.309 245 V C -1.023 175.106 176.094 0.058 0.000 1.130 245 V CA -0.789 61.441 62.300 -0.118 0.000 0.964 245 V CB 1.767 33.233 31.823 -0.595 0.000 1.029 245 V HN 0.601 nan 8.190 nan 0.000 0.427 246 V N 1.972 121.896 119.914 0.015 0.000 2.435 246 V HA 0.479 4.599 4.120 0.000 0.000 0.290 246 V C -0.705 175.329 176.094 -0.100 0.000 1.030 246 V CA -0.170 62.116 62.300 -0.022 0.000 0.881 246 V CB 1.761 33.556 31.823 -0.048 0.000 0.983 246 V HN 0.983 nan 8.190 nan 0.000 0.445 247 D N 4.836 125.179 120.400 -0.095 0.000 2.460 247 D HA 0.296 4.936 4.640 0.000 0.000 0.232 247 D C -1.082 175.172 176.300 -0.075 0.000 1.079 247 D CA -0.366 53.573 54.000 -0.102 0.000 0.864 247 D CB 1.577 42.311 40.800 -0.109 0.000 1.048 247 D HN 0.338 nan 8.370 nan 0.000 0.523 248 L N 4.286 125.473 121.223 -0.059 0.000 2.276 248 L HA 0.415 4.755 4.340 0.000 0.000 0.286 248 L C -0.391 176.444 176.870 -0.059 0.000 1.024 248 L CA -0.296 54.516 54.840 -0.046 0.000 0.826 248 L CB 1.442 43.485 42.059 -0.027 0.000 1.211 248 L HN 0.274 nan 8.230 nan 0.000 0.422 249 T N 4.040 118.552 114.554 -0.071 0.000 2.756 249 T HA 0.685 5.035 4.350 0.000 0.000 0.290 249 T C -0.171 174.509 174.700 -0.032 0.000 0.985 249 T CA -0.340 61.685 62.100 -0.125 0.000 0.955 249 T CB 0.139 68.886 68.868 -0.201 0.000 0.930 249 T HN 0.843 nan 8.240 nan 0.000 0.451 250 C N 2.777 122.071 119.300 -0.011 0.000 3.080 250 C HA 0.839 5.299 4.460 0.000 0.000 0.307 250 C C -0.531 174.576 174.990 0.196 0.000 1.311 250 C CA -1.370 57.708 59.018 0.098 0.000 1.533 250 C CB 0.969 28.741 27.740 0.054 0.000 1.970 250 C HN 1.117 nan 8.230 nan 0.000 0.467 251 K N 1.238 121.765 120.400 0.211 0.000 2.211 251 K HA 0.711 5.031 4.320 0.000 0.000 0.275 251 K C -1.041 175.624 176.600 0.110 0.000 1.024 251 K CA -0.428 55.979 56.287 0.200 0.000 0.887 251 K CB 0.599 33.165 32.500 0.110 0.000 1.084 251 K HN 0.769 nan 8.250 nan 0.000 0.463 252 L N 3.825 125.104 121.223 0.094 0.000 2.334 252 L HA 0.350 4.690 4.340 0.000 0.000 0.277 252 L C 1.156 178.071 176.870 0.075 0.000 1.075 252 L CA -0.566 54.323 54.840 0.082 0.000 0.804 252 L CB 1.646 43.734 42.059 0.050 0.000 1.174 252 L HN 0.897 nan 8.230 nan 0.000 0.438 253 A N 2.323 125.194 122.820 0.086 0.000 1.970 253 A HA 0.044 4.364 4.320 0.000 0.000 0.216 253 A C 0.742 178.371 177.584 0.074 0.000 1.170 253 A CA 1.072 53.149 52.037 0.065 0.000 0.645 253 A CB 0.052 19.086 19.000 0.057 0.000 0.816 253 A HN 0.558 nan 8.150 nan 0.000 0.447 254 K N 0.843 121.313 120.400 0.117 0.000 2.413 254 K HA 0.364 4.684 4.320 0.000 0.000 0.257 254 K C -3.042 173.628 176.600 0.117 0.000 0.946 254 K CA -2.556 53.806 56.287 0.126 0.000 0.823 254 K CB 1.642 34.245 32.500 0.171 0.000 1.109 254 K HN 0.109 nan 8.250 nan 0.000 0.427 255 P HA 0.021 nan 4.420 nan 0.000 0.266 255 P C -0.893 176.382 177.300 -0.042 0.000 1.186 255 P CA 0.046 63.150 63.100 0.008 0.000 0.767 255 P CB 0.652 32.361 31.700 0.015 0.000 0.820 256 A N 1.659 124.381 122.820 -0.164 0.000 2.594 256 A HA 0.551 4.871 4.320 0.000 0.000 0.296 256 A C -0.222 177.217 177.584 -0.242 0.000 1.061 256 A CA -0.490 51.356 52.037 -0.318 0.000 0.689 256 A CB 0.833 19.212 19.000 -1.035 0.000 1.280 256 A HN 0.573 nan 8.150 nan 0.000 0.406 257 S N 1.215 116.818 115.700 -0.161 0.000 2.713 257 S HA 0.598 5.068 4.470 0.000 0.000 0.283 257 S C 0.976 175.533 174.600 -0.072 0.000 1.161 257 S CA -0.693 57.455 58.200 -0.087 0.000 0.999 257 S CB 0.503 63.684 63.200 -0.032 0.000 1.039 257 S HN 0.584 nan 8.310 nan 0.000 0.548 258 I N 0.751 121.309 120.570 -0.020 0.000 2.264 258 I HA -0.114 4.056 4.170 0.000 0.000 0.248 258 I C 2.634 178.823 176.117 0.121 0.000 1.111 258 I CA 1.660 62.987 61.300 0.047 0.000 1.382 258 I CB -1.538 36.469 38.000 0.012 0.000 1.060 258 I HN 0.855 nan 8.210 nan 0.000 0.418 259 E N 1.533 121.780 120.200 0.078 0.000 2.077 259 E HA -0.221 4.129 4.350 0.000 0.000 0.193 259 E C 2.041 178.752 176.600 0.186 0.000 0.989 259 E CA 1.624 58.103 56.400 0.133 0.000 0.800 259 E CB -0.083 29.661 29.700 0.073 0.000 0.746 259 E HN 0.508 nan 8.360 nan 0.000 0.452 260 E N -0.217 120.049 120.200 0.110 0.000 2.072 260 E HA -0.111 4.239 4.350 0.000 0.000 0.191 260 E C 2.293 179.009 176.600 0.194 0.000 0.985 260 E CA 1.131 57.615 56.400 0.140 0.000 0.801 260 E CB -0.157 29.605 29.700 0.105 0.000 0.750 260 E HN 0.350 nan 8.360 nan 0.000 0.452 261 I N 0.483 121.104 120.570 0.086 0.000 2.179 261 I HA -0.292 3.878 4.170 0.000 0.000 0.242 261 I C 2.444 178.655 176.117 0.157 0.000 1.088 261 I CA 1.111 62.474 61.300 0.105 0.000 1.357 261 I CB -0.283 37.734 38.000 0.029 0.000 1.051 261 I HN 0.132 nan 8.210 nan 0.000 0.409 262 Y N 1.797 122.209 120.300 0.186 0.000 2.165 262 Y HA -0.307 4.243 4.550 0.000 0.000 0.286 262 Y C 2.668 178.585 175.900 0.027 0.000 1.155 262 Y CA 1.652 59.894 58.100 0.237 0.000 1.164 262 Y CB -0.241 38.349 38.460 0.216 0.000 0.978 262 Y HN 0.167 nan 8.280 nan 0.000 0.513 263 Q N -0.000 119.800 119.800 -0.000 0.000 2.079 263 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 263 Q C 2.592 178.495 176.000 -0.162 0.000 0.974 263 Q CA 1.448 57.173 55.803 -0.131 0.000 0.840 263 Q CB -0.924 27.824 28.738 0.015 0.000 0.898 263 Q HN 0.610 nan 8.270 nan 0.000 0.430 264 A N 0.274 123.063 122.820 -0.052 0.000 1.902 264 A HA -0.118 4.202 4.320 0.000 0.000 0.217 264 A C 2.440 179.921 177.584 -0.172 0.000 1.181 264 A CA 1.498 53.487 52.037 -0.080 0.000 0.623 264 A CB -0.621 18.387 19.000 0.014 0.000 0.818 264 A HN 0.208 nan 8.150 nan 0.000 0.443 265 V N 0.173 119.942 119.914 -0.241 0.000 2.358 265 V HA -0.246 3.874 4.120 0.000 0.000 0.246 265 V C 2.530 178.418 176.094 -0.343 0.000 1.047 265 V CA 2.315 64.436 62.300 -0.299 0.000 1.035 265 V CB -0.596 30.978 31.823 -0.415 0.000 0.658 265 V HN 0.697 nan 8.190 nan 0.000 0.452 266 K N -0.168 119.882 120.400 -0.583 0.000 2.057 266 K HA -0.209 4.111 4.320 0.000 0.000 0.207 266 K C 2.150 178.541 176.600 -0.349 0.000 1.049 266 K CA 1.523 57.335 56.287 -0.792 0.000 0.931 266 K CB -0.050 31.832 32.500 -1.029 0.000 0.714 266 K HN 0.448 nan 8.250 nan 0.000 0.440 267 E N 0.509 120.561 120.200 -0.247 0.000 2.031 267 E HA -0.198 4.152 4.350 0.000 0.000 0.193 267 E C 2.066 178.610 176.600 -0.093 0.000 0.994 267 E CA 1.377 57.695 56.400 -0.136 0.000 0.800 267 E CB -0.457 29.174 29.700 -0.116 0.000 0.752 267 E HN 0.441 nan 8.360 nan 0.000 0.447 268 A N 1.316 124.075 122.820 -0.102 0.000 1.902 268 A HA -0.201 4.119 4.320 0.000 0.000 0.217 268 A C 2.433 180.004 177.584 -0.021 0.000 1.181 268 A CA 2.189 54.188 52.037 -0.063 0.000 0.623 268 A CB -0.714 18.240 19.000 -0.078 0.000 0.818 268 A HN 0.277 nan 8.150 nan 0.000 0.443 269 S N 0.103 115.795 115.700 -0.014 0.000 2.368 269 S HA -0.189 4.281 4.470 0.000 0.000 0.225 269 S C 1.547 176.216 174.600 0.114 0.000 1.030 269 S CA 1.770 60.018 58.200 0.079 0.000 0.999 269 S CB -0.642 62.667 63.200 0.181 0.000 0.844 269 S HN 0.759 nan 8.310 nan 0.000 0.459 270 N N -0.135 118.612 118.700 0.078 0.000 2.336 270 N HA 0.218 4.958 4.740 0.000 0.000 0.189 270 N C 0.971 176.508 175.510 0.044 0.000 1.113 270 N CA 0.212 53.311 53.050 0.082 0.000 0.858 270 N CB 0.371 38.899 38.487 0.069 0.000 0.970 270 N HN 0.443 nan 8.380 nan 0.000 0.471 271 G N 1.557 110.371 108.800 0.023 0.000 3.306 271 G HA2 0.100 4.060 3.960 0.000 0.000 0.202 271 G HA3 0.100 4.060 3.960 0.000 0.000 0.202 271 G C -1.401 173.507 174.900 0.013 0.000 1.673 271 G CA -0.119 44.987 45.100 0.010 0.000 0.776 271 G HN -0.069 nan 8.290 nan 0.000 0.740 272 P HA -0.017 nan 4.420 nan 0.000 0.222 272 P C 0.973 178.275 177.300 0.004 0.000 1.147 272 P CA 1.170 64.269 63.100 -0.002 0.000 0.790 272 P CB 0.132 31.823 31.700 -0.015 0.000 0.780 273 M N -0.590 119.018 119.600 0.014 0.000 2.869 273 M HA 0.177 4.657 4.480 0.000 0.000 0.338 273 M C 0.477 176.825 176.300 0.080 0.000 1.227 273 M CA -0.408 54.911 55.300 0.032 0.000 0.946 273 M CB 0.328 32.940 32.600 0.020 0.000 1.299 273 M HN -0.195 nan 8.290 nan 0.000 0.518 274 K N 0.717 121.164 120.400 0.079 0.000 2.451 274 K HA 0.196 4.516 4.320 0.000 0.000 0.280 274 K C 1.164 177.849 176.600 0.141 0.000 1.020 274 K CA 1.249 57.609 56.287 0.121 0.000 1.008 274 K CB 0.363 32.913 32.500 0.084 0.000 0.917 274 K HN 0.557 nan 8.250 nan 0.000 0.478 275 G N 3.654 112.606 108.800 0.254 0.000 2.234 275 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 275 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 275 G C 0.687 175.725 174.900 0.230 0.000 0.987 275 G CA 0.518 45.703 45.100 0.142 0.000 0.625 275 G HN 0.640 nan 8.290 nan 0.000 0.532 276 I N -0.675 120.071 120.570 0.292 0.000 3.136 276 I HA 0.346 4.516 4.170 0.000 0.000 0.262 276 I C 1.138 177.423 176.117 0.280 0.000 1.132 276 I CA 0.256 61.702 61.300 0.242 0.000 1.450 276 I CB -0.055 38.007 38.000 0.104 0.000 1.315 276 I HN 0.094 nan 8.210 nan 0.000 0.460 277 M N 1.345 121.043 119.600 0.162 0.000 2.264 277 M HA 0.438 4.918 4.480 0.000 0.000 0.352 277 M C 0.007 176.212 176.300 -0.160 0.000 1.173 277 M CA -0.111 55.205 55.300 0.027 0.000 1.075 277 M CB 0.941 33.545 32.600 0.006 0.000 1.621 277 M HN 0.121 nan 8.290 nan 0.000 0.457 278 G N 2.721 111.306 108.800 -0.358 0.000 2.818 278 G HA2 0.823 4.783 3.960 0.000 0.000 0.286 278 G HA3 0.823 4.783 3.960 0.000 0.000 0.286 278 G C -2.018 172.867 174.900 -0.025 0.000 1.364 278 G CA -0.434 44.279 45.100 -0.645 0.000 0.938 278 G HN 0.673 nan 8.290 nan 0.000 0.490 279 Y N -2.838 117.419 120.300 -0.071 0.000 2.656 279 Y HA 0.838 5.388 4.550 0.000 0.000 0.334 279 Y C -0.551 175.485 175.900 0.226 0.000 1.179 279 Y CA -1.348 56.858 58.100 0.177 0.000 1.050 279 Y CB 1.265 39.837 38.460 0.187 0.000 1.308 279 Y HN 0.708 nan 8.280 nan 0.000 0.456 280 T N 0.529 115.334 114.554 0.420 0.000 2.840 280 T HA 0.471 4.821 4.350 0.000 0.000 0.317 280 T C -0.564 174.297 174.700 0.268 0.000 1.401 280 T CA -0.467 61.799 62.100 0.276 0.000 1.028 280 T CB 1.378 70.380 68.868 0.223 0.000 1.317 280 T HN 0.985 nan 8.240 nan 0.000 0.495 281 S N -0.881 114.913 115.700 0.157 0.000 2.937 281 S HA 0.342 4.812 4.470 0.000 0.000 0.252 281 S C -0.583 174.030 174.600 0.023 0.000 1.022 281 S CA -0.561 57.659 58.200 0.033 0.000 1.079 281 S CB 0.136 63.315 63.200 -0.036 0.000 1.035 281 S HN 0.529 nan 8.310 nan 0.000 0.594 282 D N 2.434 122.860 120.400 0.044 0.000 2.294 282 D HA 0.323 4.963 4.640 0.000 0.000 0.250 282 D C -0.525 175.786 176.300 0.019 0.000 1.058 282 D CA -0.408 53.600 54.000 0.013 0.000 0.950 282 D CB 0.708 41.499 40.800 -0.014 0.000 1.158 282 D HN 0.034 nan 8.370 nan 0.000 0.453 283 D N 1.150 121.551 120.400 0.001 0.000 2.767 283 D HA 0.047 4.687 4.640 0.000 0.000 0.231 283 D C 0.349 176.644 176.300 -0.008 0.000 1.105 283 D CA 0.006 54.013 54.000 0.012 0.000 1.024 283 D CB -0.358 40.442 40.800 0.000 0.000 1.123 283 D HN 0.118 nan 8.370 nan 0.000 0.470 284 V N -1.046 118.866 119.914 -0.004 0.000 3.133 284 V HA 0.571 4.691 4.120 0.000 0.000 0.305 284 V C 0.604 176.649 176.094 -0.083 0.000 1.084 284 V CA -0.659 61.573 62.300 -0.112 0.000 1.089 284 V CB 1.462 33.168 31.823 -0.195 0.000 1.073 284 V HN 0.108 nan 8.190 nan 0.000 0.477 285 V N -0.834 118.938 119.914 -0.237 0.000 3.167 285 V HA 0.604 4.724 4.120 0.000 0.000 0.310 285 V C 1.088 176.907 176.094 -0.459 0.000 1.207 285 V CA 0.203 62.384 62.300 -0.199 0.000 1.059 285 V CB 0.675 32.464 31.823 -0.056 0.000 1.079 285 V HN 0.898 nan 8.190 nan 0.000 0.446 286 S N 1.227 116.756 115.700 -0.285 0.000 2.389 286 S HA -0.265 4.205 4.470 0.000 0.000 0.229 286 S C 1.964 176.498 174.600 -0.111 0.000 1.048 286 S CA 3.119 61.220 58.200 -0.166 0.000 1.117 286 S CB -0.763 62.497 63.200 0.100 0.000 1.020 286 S HN 1.368 nan 8.310 nan 0.000 0.430 287 T N 0.374 114.870 114.554 -0.096 0.000 2.869 287 T HA -0.143 4.207 4.350 0.000 0.000 0.270 287 T C 1.007 175.609 174.700 -0.164 0.000 1.082 287 T CA 1.506 63.550 62.100 -0.093 0.000 1.123 287 T CB -0.535 68.285 68.868 -0.080 0.000 0.856 287 T HN 0.264 nan 8.240 nan 0.000 0.499 288 D N 0.443 120.660 120.400 -0.305 0.000 2.378 288 D HA 0.038 4.678 4.640 0.000 0.000 0.222 288 D C 0.626 176.541 176.300 -0.642 0.000 0.980 288 D CA 0.627 54.333 54.000 -0.490 0.000 0.907 288 D CB -0.217 40.182 40.800 -0.668 0.000 0.899 288 D HN 0.533 nan 8.370 nan 0.000 0.527 289 F N 0.164 120.000 119.950 -0.190 0.000 2.653 289 F HA 0.284 4.811 4.527 0.000 0.000 0.304 289 F C 0.986 176.773 175.800 -0.021 0.000 1.092 289 F CA -0.520 57.423 58.000 -0.094 0.000 1.279 289 F CB 0.264 39.207 39.000 -0.095 0.000 1.044 289 F HN -0.243 nan 8.300 nan 0.000 0.564 290 I N 1.159 121.772 120.570 0.071 0.000 2.664 290 I HA 0.142 4.312 4.170 0.000 0.000 0.284 290 I C 1.371 177.544 176.117 0.093 0.000 1.154 290 I CA 0.928 62.272 61.300 0.072 0.000 1.402 290 I CB -0.268 37.733 38.000 0.001 0.000 1.395 290 I HN 0.497 nan 8.210 nan 0.000 0.545 291 G N 4.091 112.985 108.800 0.158 0.000 2.194 291 G HA2 -0.264 3.696 3.960 0.000 0.000 0.236 291 G HA3 -0.264 3.696 3.960 0.000 0.000 0.236 291 G C 0.430 175.388 174.900 0.097 0.000 0.987 291 G CA -0.139 45.040 45.100 0.131 0.000 0.635 291 G HN 0.657 nan 8.290 nan 0.000 0.520 292 C N 1.761 121.149 119.300 0.147 0.000 2.648 292 C HA 0.514 4.974 4.460 0.000 0.000 0.419 292 C C 1.984 177.053 174.990 0.132 0.000 1.352 292 C CA 0.754 59.875 59.018 0.172 0.000 1.816 292 C CB 0.016 27.977 27.740 0.369 0.000 2.598 292 C HN 0.499 nan 8.230 nan 0.000 0.598 293 K N 3.413 123.819 120.400 0.011 0.000 2.426 293 K HA 0.036 4.356 4.320 0.000 0.000 0.193 293 K C -0.047 176.551 176.600 -0.003 0.000 1.028 293 K CA 0.356 56.622 56.287 -0.035 0.000 1.047 293 K CB 0.044 32.466 32.500 -0.130 0.000 0.821 293 K HN 0.678 nan 8.250 nan 0.000 0.513 294 Y N 0.912 121.280 120.300 0.113 0.000 2.511 294 Y HA -0.107 4.443 4.550 0.000 0.000 0.347 294 Y C 1.778 177.752 175.900 0.124 0.000 1.257 294 Y CA 0.317 58.484 58.100 0.112 0.000 1.469 294 Y CB 0.729 39.270 38.460 0.135 0.000 1.353 294 Y HN -0.113 nan 8.280 nan 0.000 0.617 295 S N -0.560 115.322 115.700 0.303 0.000 2.470 295 S HA 0.048 4.518 4.470 0.000 0.000 0.222 295 S C 0.182 174.875 174.600 0.156 0.000 1.024 295 S CA 0.471 58.788 58.200 0.194 0.000 0.931 295 S CB 0.181 63.453 63.200 0.120 0.000 0.791 295 S HN 0.463 nan 8.310 nan 0.000 0.513 296 S N 0.570 116.366 115.700 0.160 0.000 2.626 296 S HA 0.573 5.043 4.470 0.000 0.000 0.275 296 S C -1.904 172.748 174.600 0.087 0.000 1.175 296 S CA -0.635 57.623 58.200 0.098 0.000 0.982 296 S CB 0.348 63.561 63.200 0.021 0.000 1.093 296 S HN 0.080 nan 8.310 nan 0.000 0.472 297 I N 5.159 125.795 120.570 0.110 0.000 2.382 297 I HA 0.438 4.608 4.170 0.000 0.000 0.285 297 I C -0.377 175.896 176.117 0.261 0.000 1.007 297 I CA -0.438 60.930 61.300 0.113 0.000 1.142 297 I CB 0.990 39.039 38.000 0.081 0.000 1.289 297 I HN 0.589 nan 8.210 nan 0.000 0.453 298 F N 5.808 125.830 119.950 0.120 0.000 2.543 298 F HA 0.127 4.654 4.527 0.000 0.000 0.375 298 F C 0.794 176.748 175.800 0.257 0.000 1.075 298 F CA -0.181 57.915 58.000 0.160 0.000 1.225 298 F CB 0.290 39.400 39.000 0.184 0.000 1.099 298 F HN 0.460 nan 8.300 nan 0.000 0.561 299 D N 6.599 126.925 120.400 -0.124 0.000 2.485 299 D HA 0.068 4.708 4.640 0.000 0.000 0.221 299 D C 1.080 177.144 176.300 -0.394 0.000 1.112 299 D CA -0.090 53.885 54.000 -0.041 0.000 0.911 299 D CB 0.683 41.556 40.800 0.121 0.000 1.019 299 D HN 0.731 nan 8.370 nan 0.000 0.516 300 K N 3.035 123.231 120.400 -0.340 0.000 2.020 300 K HA -0.191 4.129 4.320 0.000 0.000 0.212 300 K C 1.222 177.646 176.600 -0.295 0.000 1.050 300 K CA 1.268 57.303 56.287 -0.421 0.000 0.929 300 K CB 0.209 32.464 32.500 -0.408 0.000 0.714 300 K HN 0.316 nan 8.250 nan 0.000 0.443 301 N N 0.195 118.792 118.700 -0.172 0.000 2.381 301 N HA -0.105 4.635 4.740 0.000 0.000 0.182 301 N C 1.447 176.900 175.510 -0.096 0.000 1.025 301 N CA 1.036 54.017 53.050 -0.116 0.000 0.888 301 N CB -0.049 38.399 38.487 -0.064 0.000 0.965 301 N HN 0.294 nan 8.380 nan 0.000 0.438 302 A N 0.501 123.261 122.820 -0.099 0.000 2.067 302 A HA 0.030 4.350 4.320 0.000 0.000 0.217 302 A C 1.222 178.727 177.584 -0.132 0.000 1.156 302 A CA 0.057 52.041 52.037 -0.087 0.000 0.683 302 A CB -0.269 18.692 19.000 -0.066 0.000 0.808 302 A HN 0.282 nan 8.150 nan 0.000 0.455 303 C N 0.435 119.622 119.300 -0.187 0.000 2.676 303 C HA 0.482 4.942 4.460 0.000 0.000 0.416 303 C C 0.437 175.362 174.990 -0.110 0.000 1.299 303 C CA 0.033 58.957 59.018 -0.156 0.000 2.048 303 C CB -0.969 26.662 27.740 -0.181 0.000 2.713 303 C HN 0.594 nan 8.230 nan 0.000 0.624 304 I N 0.072 120.584 120.570 -0.097 0.000 2.913 304 I HA 0.857 5.027 4.170 0.000 0.000 0.302 304 I C -0.592 175.463 176.117 -0.103 0.000 1.246 304 I CA -0.687 60.559 61.300 -0.091 0.000 1.010 304 I CB 1.960 39.905 38.000 -0.092 0.000 1.259 304 I HN 0.633 nan 8.210 nan 0.000 0.434 305 A N 3.744 126.512 122.820 -0.086 0.000 2.414 305 A HA 0.685 5.005 4.320 0.000 0.000 0.306 305 A C -0.188 177.362 177.584 -0.057 0.000 1.054 305 A CA -0.583 51.400 52.037 -0.089 0.000 0.724 305 A CB 1.852 20.816 19.000 -0.060 0.000 1.267 305 A HN 0.923 nan 8.150 nan 0.000 0.418 306 L N 1.508 122.708 121.223 -0.039 0.000 2.127 306 L HA 0.223 4.563 4.340 0.000 0.000 0.203 306 L C 0.511 177.415 176.870 0.058 0.000 1.080 306 L CA 2.209 57.074 54.840 0.041 0.000 0.768 306 L CB -0.425 41.737 42.059 0.171 0.000 0.924 306 L HN 0.976 nan 8.230 nan 0.000 0.444 307 N N -3.304 115.438 118.700 0.070 0.000 3.277 307 N HA 0.138 4.878 4.740 0.000 0.000 0.278 307 N C -0.239 175.291 175.510 0.033 0.000 1.544 307 N CA -0.065 53.016 53.050 0.051 0.000 0.869 307 N CB -0.209 38.317 38.487 0.066 0.000 1.584 307 N HN -0.051 nan 8.380 nan 0.000 0.564 308 D N -1.699 118.710 120.400 0.016 0.000 2.392 308 D HA -0.045 4.595 4.640 0.000 0.000 0.228 308 D C 0.491 176.785 176.300 -0.009 0.000 1.003 308 D CA 1.157 55.149 54.000 -0.012 0.000 0.917 308 D CB -0.213 40.579 40.800 -0.014 0.000 0.890 308 D HN 0.495 nan 8.370 nan 0.000 0.532 309 S N -2.175 113.551 115.700 0.043 0.000 2.733 309 S HA 0.223 4.693 4.470 0.000 0.000 0.247 309 S C -0.125 174.579 174.600 0.174 0.000 1.043 309 S CA -0.875 57.364 58.200 0.066 0.000 1.066 309 S CB -0.158 63.073 63.200 0.051 0.000 1.045 309 S HN 0.128 nan 8.310 nan 0.000 0.586 310 F N 2.726 122.655 119.950 -0.035 0.000 2.610 310 F HA 0.717 5.244 4.527 0.000 0.000 0.355 310 F C -0.982 174.800 175.800 -0.029 0.000 1.140 310 F CA -1.496 56.487 58.000 -0.027 0.000 1.037 310 F CB 1.432 40.419 39.000 -0.021 0.000 1.287 310 F HN -0.026 nan 8.300 nan 0.000 0.457 311 V N 4.190 123.986 119.914 -0.197 0.000 3.074 311 V HA 0.552 4.672 4.120 0.000 0.000 0.314 311 V C -0.872 175.055 176.094 -0.279 0.000 1.117 311 V CA -1.283 60.881 62.300 -0.227 0.000 1.014 311 V CB 2.422 34.183 31.823 -0.103 0.000 1.057 311 V HN 0.515 nan 8.190 nan 0.000 0.438 312 K N 2.177 122.453 120.400 -0.206 0.000 2.535 312 K HA 0.658 4.978 4.320 0.000 0.000 0.253 312 K C -1.692 174.864 176.600 -0.073 0.000 0.953 312 K CA -0.505 55.683 56.287 -0.165 0.000 0.863 312 K CB 1.115 33.502 32.500 -0.189 0.000 1.111 312 K HN 0.646 nan 8.250 nan 0.000 0.431 313 L N 5.034 126.250 121.223 -0.012 0.000 2.322 313 L HA 0.526 4.866 4.340 0.000 0.000 0.279 313 L C -0.254 176.634 176.870 0.030 0.000 1.036 313 L CA -1.215 53.690 54.840 0.109 0.000 0.807 313 L CB 1.352 43.561 42.059 0.249 0.000 1.226 313 L HN 0.490 nan 8.230 nan 0.000 0.433 314 I N 1.895 122.454 120.570 -0.018 0.000 2.433 314 I HA 0.378 4.548 4.170 0.000 0.000 0.292 314 I C -0.149 175.905 176.117 -0.105 0.000 1.001 314 I CA -0.095 61.113 61.300 -0.154 0.000 1.119 314 I CB 1.684 39.521 38.000 -0.272 0.000 1.289 314 I HN 0.522 nan 8.210 nan 0.000 0.438 315 S N 5.906 121.519 115.700 -0.145 0.000 2.614 315 S HA 0.576 5.046 4.470 0.000 0.000 0.288 315 S C -1.307 173.222 174.600 -0.119 0.000 1.137 315 S CA -0.512 57.668 58.200 -0.034 0.000 0.992 315 S CB 0.770 64.029 63.200 0.098 0.000 1.026 315 S HN 0.404 nan 8.310 nan 0.000 0.486 316 W N 3.782 125.028 121.300 -0.090 0.000 2.253 316 W HA 0.627 5.287 4.660 0.000 0.000 0.348 316 W C -0.408 176.115 176.519 0.007 0.000 1.229 316 W CA -0.179 57.034 57.345 -0.220 0.000 1.335 316 W CB 0.650 29.526 29.460 -0.974 0.000 1.165 316 W HN 0.675 nan 8.180 nan 0.000 0.631 317 Y N -0.787 119.569 120.300 0.093 0.000 2.409 317 Y HA 0.196 4.746 4.550 0.000 0.000 0.321 317 Y C -1.262 174.729 175.900 0.152 0.000 1.209 317 Y CA -2.091 56.072 58.100 0.106 0.000 1.086 317 Y CB 0.274 38.797 38.460 0.105 0.000 1.320 317 Y HN 0.355 nan 8.280 nan 0.000 0.440 318 D N 4.538 125.067 120.400 0.215 0.000 2.402 318 D HA 0.043 4.683 4.640 0.000 0.000 0.235 318 D C 0.812 177.207 176.300 0.158 0.000 1.226 318 D CA 0.256 54.341 54.000 0.143 0.000 0.918 318 D CB 0.502 41.425 40.800 0.205 0.000 1.043 318 D HN 0.824 nan 8.370 nan 0.000 0.506 319 N N 3.654 122.358 118.700 0.007 0.000 2.184 319 N HA -0.242 4.498 4.740 0.000 0.000 0.190 319 N C 0.796 176.394 175.510 0.147 0.000 1.011 319 N CA 1.234 54.341 53.050 0.096 0.000 0.867 319 N CB 0.033 38.459 38.487 -0.100 0.000 0.993 319 N HN 0.583 nan 8.380 nan 0.000 0.433 320 E N 0.672 120.956 120.200 0.141 0.000 2.045 320 E HA 0.057 4.407 4.350 0.000 0.000 0.190 320 E C 2.120 178.808 176.600 0.148 0.000 0.968 320 E CA 0.618 57.116 56.400 0.163 0.000 0.813 320 E CB -0.053 29.781 29.700 0.223 0.000 0.780 320 E HN 0.258 nan 8.360 nan 0.000 0.455 321 S N 0.909 116.690 115.700 0.135 0.000 2.353 321 S HA -0.146 4.324 4.470 0.000 0.000 0.222 321 S C 2.066 176.723 174.600 0.095 0.000 1.035 321 S CA 1.285 59.524 58.200 0.064 0.000 1.025 321 S CB -0.729 62.524 63.200 0.089 0.000 0.902 321 S HN 0.461 nan 8.310 nan 0.000 0.440 322 G N 0.228 109.128 108.800 0.167 0.000 2.459 322 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 322 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 322 G C 1.286 176.281 174.900 0.159 0.000 1.183 322 G CA 1.165 46.370 45.100 0.175 0.000 0.776 322 G HN 0.509 nan 8.290 nan 0.000 0.552 323 Y N 2.008 122.359 120.300 0.085 0.000 2.097 323 Y HA -0.178 4.372 4.550 0.000 0.000 0.282 323 Y C 3.240 179.154 175.900 0.024 0.000 1.152 323 Y CA 1.891 60.025 58.100 0.056 0.000 1.136 323 Y CB -0.461 38.039 38.460 0.067 0.000 0.975 323 Y HN 0.235 nan 8.280 nan 0.000 0.498 324 S N 0.473 116.196 115.700 0.038 0.000 2.370 324 S HA -0.218 4.252 4.470 0.000 0.000 0.226 324 S C 1.779 176.311 174.600 -0.113 0.000 1.033 324 S CA 1.443 59.604 58.200 -0.066 0.000 1.011 324 S CB -0.434 62.755 63.200 -0.018 0.000 0.852 324 S HN 0.566 nan 8.310 nan 0.000 0.457 325 N N 0.610 119.267 118.700 -0.072 0.000 2.331 325 N HA 0.019 4.759 4.740 0.000 0.000 0.180 325 N C 1.713 177.166 175.510 -0.094 0.000 1.019 325 N CA 0.558 53.564 53.050 -0.073 0.000 0.881 325 N CB -0.061 38.396 38.487 -0.050 0.000 0.972 325 N HN 0.209 nan 8.380 nan 0.000 0.435 326 R N 1.187 121.614 120.500 -0.122 0.000 2.090 326 R HA 0.043 4.383 4.340 0.000 0.000 0.228 326 R C 2.198 178.381 176.300 -0.195 0.000 1.110 326 R CA 0.224 56.241 56.100 -0.137 0.000 0.973 326 R CB -1.001 29.223 30.300 -0.126 0.000 0.869 326 R HN 0.277 nan 8.270 nan 0.000 0.440 327 L N 0.677 121.722 121.223 -0.297 0.000 2.131 327 L HA -0.123 4.217 4.340 0.000 0.000 0.210 327 L C 1.941 178.715 176.870 -0.160 0.000 1.092 327 L CA 0.927 55.603 54.840 -0.273 0.000 0.759 327 L CB 0.022 41.877 42.059 -0.341 0.000 0.903 327 L HN -0.109 nan 8.230 nan 0.000 0.435 328 V N -0.442 119.394 119.914 -0.129 0.000 2.407 328 V HA -0.213 3.907 4.120 0.000 0.000 0.245 328 V C 2.046 178.098 176.094 -0.069 0.000 1.041 328 V CA 1.694 63.942 62.300 -0.087 0.000 1.040 328 V CB -0.554 31.228 31.823 -0.069 0.000 0.671 328 V HN 0.450 nan 8.190 nan 0.000 0.455 329 D N 0.140 120.498 120.400 -0.071 0.000 2.117 329 D HA -0.155 4.485 4.640 0.000 0.000 0.197 329 D C 1.988 178.270 176.300 -0.030 0.000 0.987 329 D CA 1.133 55.105 54.000 -0.045 0.000 0.829 329 D CB -0.189 40.579 40.800 -0.054 0.000 0.961 329 D HN 0.331 nan 8.370 nan 0.000 0.460 330 L N 0.978 122.160 121.223 -0.068 0.000 2.046 330 L HA -0.059 4.281 4.340 0.000 0.000 0.208 330 L C 2.133 178.966 176.870 -0.060 0.000 1.077 330 L CA 1.637 56.436 54.840 -0.068 0.000 0.747 330 L CB -0.791 41.203 42.059 -0.109 0.000 0.896 330 L HN -0.043 nan 8.230 nan 0.000 0.432 331 A N -1.061 121.711 122.820 -0.081 0.000 1.858 331 A HA -0.155 4.165 4.320 0.000 0.000 0.216 331 A C 2.266 179.812 177.584 -0.064 0.000 1.190 331 A CA 2.060 54.042 52.037 -0.091 0.000 0.617 331 A CB -1.208 17.737 19.000 -0.092 0.000 0.827 331 A HN 0.273 nan 8.150 nan 0.000 0.443 332 V N -1.250 118.644 119.914 -0.035 0.000 2.324 332 V HA -0.315 3.805 4.120 0.000 0.000 0.250 332 V C 2.381 178.477 176.094 0.003 0.000 1.060 332 V CA 2.362 64.652 62.300 -0.017 0.000 1.042 332 V CB -1.011 30.811 31.823 -0.002 0.000 0.650 332 V HN 0.717 nan 8.190 nan 0.000 0.450 333 Y N 0.393 120.636 120.300 -0.095 0.000 2.163 333 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 333 Y C 2.376 178.216 175.900 -0.100 0.000 1.136 333 Y CA 1.743 59.789 58.100 -0.090 0.000 1.147 333 Y CB -0.380 38.013 38.460 -0.111 0.000 0.987 333 Y HN 0.028 nan 8.280 nan 0.000 0.509 334 V N 0.637 120.456 119.914 -0.160 0.000 2.255 334 V HA -0.393 3.727 4.120 0.000 0.000 0.247 334 V C 2.717 178.714 176.094 -0.162 0.000 1.051 334 V CA 2.084 64.227 62.300 -0.262 0.000 1.018 334 V CB -1.681 29.974 31.823 -0.280 0.000 0.641 334 V HN 0.579 nan 8.190 nan 0.000 0.445 335 A N 0.691 123.438 122.820 -0.122 0.000 1.917 335 A HA -0.280 4.040 4.320 0.000 0.000 0.219 335 A C 2.533 180.055 177.584 -0.104 0.000 1.182 335 A CA 2.712 54.697 52.037 -0.087 0.000 0.633 335 A CB -0.991 17.969 19.000 -0.067 0.000 0.819 335 A HN 0.756 nan 8.150 nan 0.000 0.448 336 S N -1.042 114.568 115.700 -0.150 0.000 2.469 336 S HA -0.129 4.342 4.470 0.000 0.000 0.238 336 S C 1.692 176.179 174.600 -0.190 0.000 0.998 336 S CA 1.110 59.214 58.200 -0.160 0.000 0.957 336 S CB -0.316 62.777 63.200 -0.178 0.000 0.764 336 S HN 0.478 nan 8.310 nan 0.000 0.514 337 R N 1.590 121.956 120.500 -0.222 0.000 2.310 337 R HA 0.319 4.659 4.340 0.000 0.000 0.202 337 R C 1.130 177.390 176.300 -0.067 0.000 0.933 337 R CA 0.588 56.596 56.100 -0.154 0.000 1.054 337 R CB -0.817 29.425 30.300 -0.096 0.000 0.985 337 R HN 0.641 nan 8.270 nan 0.000 0.489 338 G N 1.218 109.986 108.800 -0.054 0.000 3.190 338 G HA2 -0.188 3.772 3.960 0.000 0.000 0.686 338 G HA3 -0.188 3.772 3.960 0.000 0.000 0.686 338 G C -0.489 174.407 174.900 -0.007 0.000 1.033 338 G CA -0.716 44.364 45.100 -0.032 0.000 0.797 338 G HN 0.086 nan 8.290 nan 0.000 0.567 339 L N 0.000 121.219 121.223 -0.007 0.000 2.949 339 L HA 0.000 4.340 4.340 0.000 0.000 0.249 339 L CA 0.000 54.844 54.840 0.006 0.000 0.813 339 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502