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 1vrd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKEALTFDDV LLVPQYSEVL PKDVKIDTRL TRQIRINIPL VSAAMDTVTE DATA SEQUENCE AALAKALARE GGIGIIHKNL TPDEQARQVS IVKKTXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXIMSV DATA SEQUENCE IEHPNAARDE KGRLLVGAAV GTSPETMERV EKLVKAGVDV IVIDTAHGHS DATA SEQUENCE RRVIETLEMI KADYPDLPVV AGNVATPEGT EALIKAGADA VKVGVGPGSI DATA SEQUENCE CTTRVVAGVG VPQLTAVMEC SEVARKYDVP IIADGGIRYS GDIVKALAAG DATA SEQUENCE AESVMVGSIF AGTEEAPGET ILYQGRKYKA YRGMXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXG IEGMVPYKGT VKDVVHQLVG GLRSGMGYIG ARTIKELQEK DATA SEQUENCE AVFVKIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 K N 3.084 123.478 120.400 -0.011 0.000 2.448 2 K HA 0.178 4.498 4.320 0.000 0.000 0.278 2 K C -0.672 175.917 176.600 -0.020 0.000 1.009 2 K CA 0.295 56.574 56.287 -0.015 0.000 0.995 2 K CB 1.138 33.629 32.500 -0.015 0.000 0.917 2 K HN 0.798 nan 8.250 nan 0.000 0.481 3 E N 1.622 121.809 120.200 -0.022 0.000 2.283 3 E HA 0.516 4.866 4.350 0.000 0.000 0.278 3 E C -0.878 175.699 176.600 -0.038 0.000 1.027 3 E CA -0.401 55.983 56.400 -0.028 0.000 0.843 3 E CB 1.400 31.085 29.700 -0.024 0.000 1.062 3 E HN 0.752 nan 8.360 nan 0.000 0.401 4 A N 4.754 127.546 122.820 -0.047 0.000 2.374 4 A HA 0.620 4.940 4.320 0.000 0.000 0.317 4 A C -1.147 176.389 177.584 -0.079 0.000 1.094 4 A CA -0.739 51.260 52.037 -0.065 0.000 0.765 4 A CB 0.861 19.822 19.000 -0.066 0.000 1.268 4 A HN 0.640 nan 8.150 nan 0.000 0.438 5 L N 0.970 122.131 121.223 -0.105 0.000 2.334 5 L HA 0.609 4.949 4.340 0.000 0.000 0.276 5 L C 0.550 177.320 176.870 -0.167 0.000 1.014 5 L CA -0.569 54.203 54.840 -0.114 0.000 0.815 5 L CB 2.099 44.088 42.059 -0.116 0.000 1.268 5 L HN 0.785 nan 8.230 nan 0.000 0.428 6 T N -0.437 114.024 114.554 -0.154 0.000 2.923 6 T HA 0.370 4.720 4.350 0.000 0.000 0.281 6 T C 1.085 175.696 174.700 -0.148 0.000 0.995 6 T CA -0.309 61.645 62.100 -0.243 0.000 0.985 6 T CB 0.652 69.419 68.868 -0.168 0.000 1.114 6 T HN 0.305 nan 8.240 nan 0.000 0.548 7 F N 0.865 120.807 119.950 -0.012 0.000 2.120 7 F HA -0.039 4.488 4.527 0.000 0.000 0.300 7 F C 2.296 178.119 175.800 0.037 0.000 1.095 7 F CA 1.109 59.120 58.000 0.019 0.000 1.249 7 F CB -0.796 38.229 39.000 0.042 0.000 0.995 7 F HN 0.508 nan 8.300 nan 0.000 0.480 8 D N -0.241 120.276 120.400 0.194 0.000 2.310 8 D HA -0.120 4.520 4.640 0.000 0.000 0.212 8 D C 1.590 177.939 176.300 0.082 0.000 0.965 8 D CA 0.896 54.973 54.000 0.130 0.000 0.879 8 D CB -0.413 40.447 40.800 0.100 0.000 0.921 8 D HN 0.289 nan 8.370 nan 0.000 0.510 9 D N -0.041 120.393 120.400 0.057 0.000 2.347 9 D HA -0.028 4.612 4.640 0.000 0.000 0.215 9 D C 0.895 177.227 176.300 0.054 0.000 0.976 9 D CA 0.339 54.359 54.000 0.032 0.000 0.884 9 D CB 0.762 41.558 40.800 -0.007 0.000 0.915 9 D HN 0.171 nan 8.370 nan 0.000 0.526 10 V N -2.241 117.733 119.914 0.099 0.000 3.102 10 V HA 0.682 4.802 4.120 0.000 0.000 0.312 10 V C -0.728 175.482 176.094 0.193 0.000 1.135 10 V CA -1.016 61.378 62.300 0.157 0.000 1.022 10 V CB 2.708 34.640 31.823 0.182 0.000 1.056 10 V HN -0.182 nan 8.190 nan 0.000 0.436 11 L N 1.587 122.932 121.223 0.204 0.000 2.393 11 L HA 0.586 4.926 4.340 0.000 0.000 0.260 11 L C -0.947 175.970 176.870 0.079 0.000 1.002 11 L CA -0.723 54.187 54.840 0.116 0.000 0.818 11 L CB 2.384 44.459 42.059 0.026 0.000 1.369 11 L HN 0.582 nan 8.230 nan 0.000 0.412 12 L N 2.206 123.378 121.223 -0.085 0.000 2.331 12 L HA 0.326 4.666 4.340 0.000 0.000 0.278 12 L C -0.250 176.520 176.870 -0.167 0.000 1.106 12 L CA -0.563 54.123 54.840 -0.258 0.000 0.824 12 L CB 1.412 43.271 42.059 -0.334 0.000 1.142 12 L HN 0.240 nan 8.230 nan 0.000 0.443 13 V N 5.436 125.266 119.914 -0.140 0.000 2.555 13 V HA 0.170 4.290 4.120 0.000 0.000 0.286 13 V C -1.703 174.347 176.094 -0.074 0.000 1.044 13 V CA -1.382 60.868 62.300 -0.083 0.000 1.026 13 V CB 0.736 32.533 31.823 -0.043 0.000 0.981 13 V HN 0.642 nan 8.190 nan 0.000 0.480 14 P HA 0.186 nan 4.420 nan 0.000 0.269 14 P C -0.859 176.463 177.300 0.037 0.000 1.209 14 P CA -0.148 62.964 63.100 0.019 0.000 0.776 14 P CB 0.799 32.536 31.700 0.062 0.000 0.876 15 Q N 0.775 120.607 119.800 0.053 0.000 2.587 15 Q HA 0.252 4.592 4.340 0.000 0.000 0.293 15 Q C -0.688 175.363 176.000 0.085 0.000 1.083 15 Q CA -0.947 54.895 55.803 0.065 0.000 0.792 15 Q CB 0.871 29.638 28.738 0.047 0.000 1.484 15 Q HN 0.445 nan 8.270 nan 0.000 0.446 16 Y N 0.881 121.185 120.300 0.006 0.000 2.717 16 Y HA 0.102 4.652 4.550 0.000 0.000 0.330 16 Y C -0.266 175.632 175.900 -0.004 0.000 1.217 16 Y CA 0.841 58.941 58.100 0.002 0.000 1.506 16 Y CB 0.506 38.965 38.460 -0.002 0.000 1.268 16 Y HN 0.413 nan 8.280 nan 0.000 0.561 17 S N 4.522 119.746 115.700 -0.793 0.000 2.538 17 S HA 0.401 4.871 4.470 0.000 0.000 0.288 17 S C -0.343 173.811 174.600 -0.743 0.000 1.108 17 S CA -0.689 57.168 58.200 -0.572 0.000 0.971 17 S CB 1.089 64.108 63.200 -0.301 0.000 1.041 17 S HN 0.840 nan 8.310 nan 0.000 0.483 18 E N 2.019 121.963 120.200 -0.427 0.000 2.660 18 E HA 0.238 4.588 4.350 0.000 0.000 0.216 18 E C -0.717 175.798 176.600 -0.141 0.000 0.986 18 E CA -0.031 56.225 56.400 -0.241 0.000 1.037 18 E CB 1.584 31.229 29.700 -0.091 0.000 1.041 18 E HN 0.282 nan 8.360 nan 0.000 0.480 19 V N 1.758 121.585 119.914 -0.145 0.000 2.540 19 V HA 0.361 4.481 4.120 0.000 0.000 0.302 19 V C -0.832 175.194 176.094 -0.113 0.000 1.035 19 V CA -0.764 61.475 62.300 -0.101 0.000 0.873 19 V CB 1.409 33.188 31.823 -0.074 0.000 0.992 19 V HN 0.109 nan 8.190 nan 0.000 0.428 20 L N 8.695 129.861 121.223 -0.095 0.000 2.397 20 L HA 0.355 4.695 4.340 0.000 0.000 0.271 20 L C -1.226 175.590 176.870 -0.089 0.000 1.148 20 L CA -1.447 53.333 54.840 -0.099 0.000 0.825 20 L CB 1.110 43.121 42.059 -0.080 0.000 1.117 20 L HN 0.488 nan 8.230 nan 0.000 0.456 21 P HA -0.278 nan 4.420 nan 0.000 0.219 21 P C 1.170 178.431 177.300 -0.064 0.000 1.158 21 P CA 1.719 64.768 63.100 -0.085 0.000 0.895 21 P CB -0.005 31.638 31.700 -0.095 0.000 0.792 22 K N -1.219 119.146 120.400 -0.059 0.000 2.280 22 K HA -0.134 4.186 4.320 0.000 0.000 0.202 22 K C 0.892 177.470 176.600 -0.035 0.000 1.047 22 K CA 1.673 57.934 56.287 -0.043 0.000 0.942 22 K CB -0.542 31.937 32.500 -0.035 0.000 0.739 22 K HN 0.140 nan 8.250 nan 0.000 0.457 23 D N 1.726 122.102 120.400 -0.040 0.000 2.369 23 D HA 0.016 4.656 4.640 0.000 0.000 0.211 23 D C 0.519 176.801 176.300 -0.030 0.000 1.077 23 D CA 0.132 54.113 54.000 -0.032 0.000 0.842 23 D CB 0.649 41.428 40.800 -0.034 0.000 0.947 23 D HN 0.202 nan 8.370 nan 0.000 0.509 24 V N -0.569 119.324 119.914 -0.034 0.000 2.811 24 V HA 0.229 4.349 4.120 0.000 0.000 0.302 24 V C 0.248 176.331 176.094 -0.020 0.000 1.063 24 V CA -0.536 61.746 62.300 -0.029 0.000 1.088 24 V CB 1.212 33.015 31.823 -0.033 0.000 0.982 24 V HN -0.207 nan 8.190 nan 0.000 0.485 25 K N 4.706 125.098 120.400 -0.014 0.000 2.211 25 K HA 0.462 4.782 4.320 0.000 0.000 0.275 25 K C 0.368 176.965 176.600 -0.005 0.000 1.024 25 K CA -0.269 56.014 56.287 -0.007 0.000 0.887 25 K CB 1.968 34.466 32.500 -0.003 0.000 1.084 25 K HN 0.915 nan 8.250 nan 0.000 0.463 26 I N -1.423 119.145 120.570 -0.003 0.000 4.025 26 I HA 0.072 4.242 4.170 0.000 0.000 0.336 26 I C 0.315 176.436 176.117 0.007 0.000 1.390 26 I CA -0.555 60.745 61.300 -0.000 0.000 1.099 26 I CB 0.180 38.178 38.000 -0.004 0.000 1.049 26 I HN 0.363 nan 8.210 nan 0.000 0.394 27 D N 1.873 122.277 120.400 0.008 0.000 2.399 27 D HA 0.159 4.799 4.640 0.000 0.000 0.241 27 D C -0.116 176.192 176.300 0.013 0.000 1.133 27 D CA 0.362 54.368 54.000 0.011 0.000 0.890 27 D CB 2.057 42.863 40.800 0.011 0.000 1.201 27 D HN 0.133 nan 8.370 nan 0.000 0.432 28 T N -0.193 114.370 114.554 0.015 0.000 2.769 28 T HA 0.344 4.694 4.350 0.000 0.000 0.306 28 T C -1.053 173.658 174.700 0.019 0.000 1.400 28 T CA -0.859 61.252 62.100 0.018 0.000 1.007 28 T CB 1.263 70.142 68.868 0.019 0.000 1.392 28 T HN 0.374 nan 8.240 nan 0.000 0.500 29 R N 2.046 122.558 120.500 0.021 0.000 2.340 29 R HA 0.369 4.709 4.340 0.000 0.000 0.300 29 R C 0.648 176.961 176.300 0.023 0.000 1.069 29 R CA -0.480 55.632 56.100 0.021 0.000 0.984 29 R CB 1.078 31.392 30.300 0.023 0.000 1.003 29 R HN 0.429 nan 8.270 nan 0.000 0.459 30 L N 2.263 123.498 121.223 0.020 0.000 2.071 30 L HA 0.007 4.347 4.340 0.000 0.000 0.201 30 L C 0.911 177.793 176.870 0.020 0.000 1.076 30 L CA 1.724 56.577 54.840 0.020 0.000 0.755 30 L CB 0.075 42.143 42.059 0.016 0.000 0.915 30 L HN 0.840 nan 8.230 nan 0.000 0.445 31 T N -3.909 110.655 114.554 0.017 0.000 2.883 31 T HA 0.235 4.585 4.350 0.000 0.000 0.284 31 T C 1.039 175.751 174.700 0.019 0.000 1.041 31 T CA -0.313 61.797 62.100 0.017 0.000 1.007 31 T CB 0.926 69.801 68.868 0.012 0.000 1.220 31 T HN 0.309 nan 8.240 nan 0.000 0.552 32 R N 0.158 120.670 120.500 0.021 0.000 2.241 32 R HA -0.105 4.235 4.340 0.000 0.000 0.224 32 R C 0.761 177.074 176.300 0.021 0.000 1.101 32 R CA 1.594 57.709 56.100 0.024 0.000 0.995 32 R CB -0.381 29.936 30.300 0.029 0.000 0.870 32 R HN 0.727 nan 8.270 nan 0.000 0.463 33 Q N -0.034 119.776 119.800 0.018 0.000 2.211 33 Q HA 0.408 4.748 4.340 0.000 0.000 0.242 33 Q C -0.058 175.950 176.000 0.013 0.000 0.825 33 Q CA 0.130 55.942 55.803 0.016 0.000 0.951 33 Q CB 1.223 29.970 28.738 0.015 0.000 1.130 33 Q HN 0.226 nan 8.270 nan 0.000 0.496 34 I N 1.390 121.967 120.570 0.012 0.000 2.378 34 I HA 0.372 4.542 4.170 0.000 0.000 0.291 34 I C -0.200 175.924 176.117 0.012 0.000 0.992 34 I CA -0.803 60.503 61.300 0.010 0.000 1.154 34 I CB 1.475 39.479 38.000 0.007 0.000 1.315 34 I HN -0.049 nan 8.210 nan 0.000 0.448 35 R N 6.501 127.008 120.500 0.011 0.000 2.368 35 R HA 0.675 5.015 4.340 0.000 0.000 0.302 35 R C -0.630 175.676 176.300 0.011 0.000 1.002 35 R CA -0.659 55.448 56.100 0.012 0.000 0.929 35 R CB 1.959 32.266 30.300 0.012 0.000 1.073 35 R HN 0.617 nan 8.270 nan 0.000 0.464 36 I N -0.726 119.852 120.570 0.013 0.000 2.910 36 I HA 0.400 4.570 4.170 0.000 0.000 0.310 36 I C 0.329 176.455 176.117 0.015 0.000 1.043 36 I CA -1.062 60.246 61.300 0.013 0.000 1.053 36 I CB 1.852 39.860 38.000 0.015 0.000 1.242 36 I HN 0.335 nan 8.210 nan 0.000 0.452 37 N N 2.071 120.780 118.700 0.016 0.000 2.392 37 N HA 0.246 4.986 4.740 0.000 0.000 0.177 37 N C 0.063 175.585 175.510 0.019 0.000 1.066 37 N CA 0.586 53.647 53.050 0.017 0.000 0.895 37 N CB 0.525 39.023 38.487 0.018 0.000 0.988 37 N HN 0.696 nan 8.380 nan 0.000 0.457 38 I N -3.344 117.240 120.570 0.024 0.000 2.934 38 I HA 0.499 4.669 4.170 0.000 0.000 0.306 38 I C -2.692 173.444 176.117 0.032 0.000 1.110 38 I CA -2.555 58.761 61.300 0.027 0.000 1.019 38 I CB 2.835 40.857 38.000 0.036 0.000 1.227 38 I HN -0.351 nan 8.210 nan 0.000 0.434 39 P HA 0.347 nan 4.420 nan 0.000 0.228 39 P C -0.890 176.438 177.300 0.048 0.000 1.764 39 P CA 0.182 63.301 63.100 0.032 0.000 0.929 39 P CB -0.198 31.513 31.700 0.020 0.000 1.675 40 L N 0.042 121.308 121.223 0.071 0.000 2.325 40 L HA 0.480 4.820 4.340 0.000 0.000 0.281 40 L C -0.327 176.619 176.870 0.127 0.000 1.004 40 L CA -1.014 53.899 54.840 0.122 0.000 0.823 40 L CB 2.444 44.617 42.059 0.191 0.000 1.236 40 L HN -0.260 nan 8.230 nan 0.000 0.415 41 V N 1.520 121.518 119.914 0.140 0.000 2.448 41 V HA 0.367 4.487 4.120 0.000 0.000 0.295 41 V C 0.266 176.471 176.094 0.184 0.000 1.025 41 V CA -0.675 61.693 62.300 0.112 0.000 0.859 41 V CB 1.884 33.752 31.823 0.075 0.000 0.988 41 V HN 0.875 nan 8.190 nan 0.000 0.431 42 S N 3.836 119.610 115.700 0.122 0.000 2.584 42 S HA 0.730 5.200 4.470 0.000 0.000 0.273 42 S C 0.253 174.927 174.600 0.124 0.000 1.311 42 S CA -0.167 58.135 58.200 0.169 0.000 1.034 42 S CB 1.444 64.586 63.200 -0.097 0.000 0.939 42 S HN 1.364 nan 8.310 nan 0.000 0.513 43 A N 2.003 124.917 122.820 0.158 0.000 2.462 43 A HA 0.576 4.896 4.320 0.000 0.000 0.243 43 A C 0.882 178.518 177.584 0.086 0.000 1.076 43 A CA -0.184 51.916 52.037 0.104 0.000 0.773 43 A CB -0.409 18.648 19.000 0.094 0.000 1.010 43 A HN 1.664 nan 8.150 nan 0.000 0.493 44 A N 3.258 126.125 122.820 0.077 0.000 3.077 44 A HA 0.504 4.824 4.320 0.000 0.000 0.255 44 A C 0.275 177.924 177.584 0.108 0.000 1.728 44 A CA 0.104 52.200 52.037 0.098 0.000 1.383 44 A CB -0.964 18.083 19.000 0.078 0.000 1.097 44 A HN 0.771 nan 8.150 nan 0.000 0.634 45 M N 0.400 120.043 119.600 0.073 0.000 2.535 45 M HA 0.255 4.735 4.480 0.000 0.000 0.314 45 M C 0.283 176.472 176.300 -0.184 0.000 1.153 45 M CA -0.744 54.544 55.300 -0.021 0.000 0.924 45 M CB 2.090 34.686 32.600 -0.007 0.000 1.710 45 M HN 0.495 nan 8.290 nan 0.000 0.451 46 D N -0.809 119.329 120.400 -0.438 0.000 2.363 46 D HA -0.093 4.547 4.640 0.000 0.000 0.226 46 D C 1.277 177.375 176.300 -0.337 0.000 1.020 46 D CA 0.909 54.383 54.000 -0.876 0.000 0.892 46 D CB -0.477 39.815 40.800 -0.848 0.000 0.900 46 D HN 0.717 nan 8.370 nan 0.000 0.531 47 T N -3.343 111.112 114.554 -0.165 0.000 3.086 47 T HA 0.277 4.627 4.350 0.000 0.000 0.250 47 T C 1.390 176.087 174.700 -0.005 0.000 1.074 47 T CA -0.066 61.998 62.100 -0.060 0.000 0.988 47 T CB 0.299 69.148 68.868 -0.031 0.000 0.988 47 T HN 0.048 nan 8.240 nan 0.000 0.530 48 V N 0.201 120.115 119.914 -0.001 0.000 3.161 48 V HA 0.288 4.408 4.120 0.000 0.000 0.221 48 V C 0.488 176.613 176.094 0.051 0.000 1.296 48 V CA 0.332 62.665 62.300 0.055 0.000 1.306 48 V CB 0.716 32.591 31.823 0.088 0.000 1.171 48 V HN 0.429 nan 8.190 nan 0.000 0.513 49 T N 1.958 116.561 114.554 0.081 0.000 2.892 49 T HA 0.601 4.951 4.350 0.000 0.000 0.311 49 T C -0.551 174.246 174.700 0.161 0.000 1.033 49 T CA -0.271 61.877 62.100 0.080 0.000 0.991 49 T CB 1.850 70.748 68.868 0.051 0.000 0.981 49 T HN 0.319 nan 8.240 nan 0.000 0.457 50 E N 0.872 121.125 120.200 0.087 0.000 2.476 50 E HA 0.701 5.051 4.350 0.000 0.000 0.246 50 E C 1.404 178.002 176.600 -0.004 0.000 0.872 50 E CA -1.045 55.386 56.400 0.052 0.000 0.867 50 E CB 0.928 30.675 29.700 0.079 0.000 1.533 50 E HN 0.422 nan 8.360 nan 0.000 0.399 51 A N 0.604 123.414 122.820 -0.018 0.000 1.892 51 A HA -0.225 4.095 4.320 0.000 0.000 0.218 51 A C 2.122 179.684 177.584 -0.036 0.000 1.188 51 A CA 2.501 54.519 52.037 -0.032 0.000 0.631 51 A CB -1.130 17.853 19.000 -0.028 0.000 0.822 51 A HN 0.558 nan 8.150 nan 0.000 0.447 52 A N -0.648 122.158 122.820 -0.024 0.000 1.877 52 A HA -0.068 4.252 4.320 0.000 0.000 0.216 52 A C 2.251 179.805 177.584 -0.050 0.000 1.186 52 A CA 1.657 53.678 52.037 -0.027 0.000 0.620 52 A CB -0.644 18.353 19.000 -0.006 0.000 0.822 52 A HN 0.658 nan 8.150 nan 0.000 0.443 53 L N -0.783 120.407 121.223 -0.055 0.000 2.056 53 L HA -0.047 4.293 4.340 0.000 0.000 0.207 53 L C 2.786 179.565 176.870 -0.152 0.000 1.078 53 L CA 1.560 56.334 54.840 -0.110 0.000 0.749 53 L CB -0.350 41.642 42.059 -0.112 0.000 0.901 53 L HN 0.363 nan 8.230 nan 0.000 0.433 54 A N 0.701 123.454 122.820 -0.111 0.000 1.902 54 A HA -0.272 4.048 4.320 0.000 0.000 0.217 54 A C 2.278 179.796 177.584 -0.110 0.000 1.181 54 A CA 2.134 54.105 52.037 -0.111 0.000 0.623 54 A CB -0.612 18.343 19.000 -0.074 0.000 0.818 54 A HN 0.645 nan 8.150 nan 0.000 0.443 55 K N -0.490 119.853 120.400 -0.095 0.000 2.103 55 K HA 0.179 4.499 4.320 0.000 0.000 0.204 55 K C 1.971 178.492 176.600 -0.132 0.000 1.052 55 K CA 1.263 57.490 56.287 -0.100 0.000 0.945 55 K CB -0.455 31.997 32.500 -0.080 0.000 0.722 55 K HN 0.226 nan 8.250 nan 0.000 0.443 56 A N 1.404 124.144 122.820 -0.133 0.000 1.972 56 A HA -0.076 4.244 4.320 0.000 0.000 0.219 56 A C 2.123 179.614 177.584 -0.155 0.000 1.169 56 A CA 1.229 53.180 52.037 -0.143 0.000 0.635 56 A CB -0.470 18.465 19.000 -0.108 0.000 0.810 56 A HN 0.363 nan 8.150 nan 0.000 0.446 57 L N -0.679 120.435 121.223 -0.182 0.000 2.095 57 L HA 0.167 4.507 4.340 0.000 0.000 0.204 57 L C 2.655 179.459 176.870 -0.111 0.000 1.080 57 L CA 1.824 56.556 54.840 -0.180 0.000 0.759 57 L CB -0.757 41.119 42.059 -0.306 0.000 0.914 57 L HN 0.298 nan 8.230 nan 0.000 0.439 58 A N -0.245 122.511 122.820 -0.106 0.000 1.948 58 A HA -0.253 4.067 4.320 0.000 0.000 0.220 58 A C 2.412 179.951 177.584 -0.075 0.000 1.177 58 A CA 1.924 53.916 52.037 -0.075 0.000 0.636 58 A CB -0.605 18.354 19.000 -0.069 0.000 0.815 58 A HN 0.498 nan 8.150 nan 0.000 0.449 59 R N -0.661 119.763 120.500 -0.127 0.000 2.148 59 R HA -0.073 4.267 4.340 0.000 0.000 0.227 59 R C 1.347 177.603 176.300 -0.074 0.000 1.103 59 R CA 1.202 57.194 56.100 -0.179 0.000 0.983 59 R CB -0.085 29.945 30.300 -0.450 0.000 0.874 59 R HN 0.459 nan 8.270 nan 0.000 0.451 60 E N -0.996 119.176 120.200 -0.046 0.000 2.478 60 E HA 0.054 4.404 4.350 0.000 0.000 0.194 60 E C 1.082 177.697 176.600 0.026 0.000 1.045 60 E CA 0.722 57.134 56.400 0.020 0.000 0.868 60 E CB 0.912 30.630 29.700 0.030 0.000 0.885 60 E HN 0.530 nan 8.360 nan 0.000 0.505 61 G N 0.387 109.190 108.800 0.005 0.000 2.192 61 G HA2 -0.170 3.790 3.960 0.000 0.000 0.193 61 G HA3 -0.170 3.790 3.960 0.000 0.000 0.193 61 G C 0.627 175.533 174.900 0.011 0.000 0.999 61 G CA -0.087 45.020 45.100 0.012 0.000 0.659 61 G HN 0.529 nan 8.290 nan 0.000 0.503 62 G N -0.826 107.976 108.800 0.003 0.000 2.606 62 G HA2 0.745 4.705 3.960 0.000 0.000 0.262 62 G HA3 0.745 4.705 3.960 0.000 0.000 0.262 62 G C -0.513 174.376 174.900 -0.017 0.000 1.394 62 G CA -0.369 44.736 45.100 0.008 0.000 1.044 62 G HN 0.985 nan 8.290 nan 0.000 0.553 63 I N -0.596 119.963 120.570 -0.018 0.000 2.607 63 I HA 0.566 4.736 4.170 0.000 0.000 0.290 63 I C 0.082 176.172 176.117 -0.044 0.000 1.129 63 I CA -0.829 60.452 61.300 -0.032 0.000 1.042 63 I CB 1.924 39.916 38.000 -0.014 0.000 1.242 63 I HN 0.676 nan 8.210 nan 0.000 0.421 64 G N 7.433 116.192 108.800 -0.068 0.000 2.377 64 G HA2 0.542 4.502 3.960 0.000 0.000 0.299 64 G HA3 0.542 4.502 3.960 0.000 0.000 0.299 64 G C -0.701 174.179 174.900 -0.033 0.000 1.150 64 G CA -0.446 44.613 45.100 -0.068 0.000 0.847 64 G HN 0.380 nan 8.290 nan 0.000 0.501 65 I N 3.556 124.120 120.570 -0.009 0.000 2.330 65 I HA 0.199 4.369 4.170 0.000 0.000 0.286 65 I C 0.256 176.380 176.117 0.011 0.000 1.025 65 I CA -1.259 60.041 61.300 0.001 0.000 1.197 65 I CB 1.009 39.021 38.000 0.019 0.000 1.358 65 I HN 0.210 nan 8.210 nan 0.000 0.467 66 I N 6.377 126.936 120.570 -0.018 0.000 2.618 66 I HA -0.038 4.132 4.170 0.000 0.000 0.284 66 I C 0.975 177.070 176.117 -0.036 0.000 1.146 66 I CA -0.022 61.254 61.300 -0.040 0.000 1.425 66 I CB -0.236 37.706 38.000 -0.097 0.000 1.383 66 I HN 0.633 nan 8.210 nan 0.000 0.562 67 H N 5.700 124.765 119.070 -0.008 0.000 2.671 67 H HA 0.225 4.781 4.556 0.000 0.000 0.372 67 H C 0.547 175.872 175.328 -0.005 0.000 1.227 67 H CA -0.635 55.411 56.048 -0.002 0.000 1.426 67 H CB 0.551 30.315 29.762 0.004 0.000 1.480 67 H HN 0.563 nan 8.280 nan 0.000 0.611 68 K N 0.653 121.108 120.400 0.093 0.000 2.372 68 K HA 0.140 4.460 4.320 0.000 0.000 0.200 68 K C -0.285 176.367 176.600 0.087 0.000 1.022 68 K CA -0.348 55.950 56.287 0.020 0.000 1.125 68 K CB 0.174 32.687 32.500 0.022 0.000 0.855 68 K HN 0.349 nan 8.250 nan 0.000 0.524 69 N N 1.921 120.798 118.700 0.295 0.000 2.906 69 N HA 0.181 4.921 4.740 0.000 0.000 0.282 69 N C -1.040 174.575 175.510 0.175 0.000 1.293 69 N CA 0.360 53.550 53.050 0.234 0.000 1.059 69 N CB -0.105 38.516 38.487 0.223 0.000 1.388 69 N HN 0.311 nan 8.380 nan 0.000 0.533 70 L N -0.905 120.343 121.223 0.041 0.000 2.469 70 L HA 0.367 4.707 4.340 0.000 0.000 0.256 70 L C 0.393 177.252 176.870 -0.019 0.000 1.006 70 L CA -1.054 53.778 54.840 -0.013 0.000 0.832 70 L CB 1.966 43.948 42.059 -0.129 0.000 1.421 70 L HN 0.012 nan 8.230 nan 0.000 0.410 71 T N -2.518 112.027 114.554 -0.015 0.000 2.856 71 T HA 0.142 4.492 4.350 0.000 0.000 0.306 71 T C -2.068 172.614 174.700 -0.029 0.000 1.062 71 T CA -1.177 60.914 62.100 -0.015 0.000 1.083 71 T CB 0.738 69.600 68.868 -0.010 0.000 0.984 71 T HN 0.356 nan 8.240 nan 0.000 0.542 72 P HA -0.077 nan 4.420 nan 0.000 0.218 72 P C 1.092 178.372 177.300 -0.034 0.000 1.148 72 P CA 0.918 64.000 63.100 -0.030 0.000 0.822 72 P CB 0.040 31.728 31.700 -0.020 0.000 0.784 73 D N -0.649 119.736 120.400 -0.025 0.000 2.084 73 D HA -0.176 4.464 4.640 0.000 0.000 0.194 73 D C 1.974 178.255 176.300 -0.031 0.000 0.990 73 D CA 1.270 55.256 54.000 -0.024 0.000 0.826 73 D CB -0.564 40.227 40.800 -0.016 0.000 0.971 73 D HN 0.177 nan 8.370 nan 0.000 0.453 74 E N 0.951 121.131 120.200 -0.034 0.000 2.072 74 E HA -0.156 4.194 4.350 0.000 0.000 0.191 74 E C 1.971 178.531 176.600 -0.066 0.000 0.985 74 E CA 1.036 57.412 56.400 -0.041 0.000 0.801 74 E CB -0.213 29.468 29.700 -0.032 0.000 0.750 74 E HN 0.219 nan 8.360 nan 0.000 0.452 75 Q N -0.555 119.194 119.800 -0.085 0.000 2.135 75 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 75 Q C 1.986 177.934 176.000 -0.086 0.000 0.981 75 Q CA 1.635 57.369 55.803 -0.116 0.000 0.856 75 Q CB -0.231 28.433 28.738 -0.123 0.000 0.902 75 Q HN 0.393 nan 8.270 nan 0.000 0.425 76 A N 0.718 123.500 122.820 -0.064 0.000 1.898 76 A HA -0.174 4.146 4.320 0.000 0.000 0.216 76 A C 2.054 179.611 177.584 -0.046 0.000 1.181 76 A CA 1.271 53.276 52.037 -0.053 0.000 0.620 76 A CB -0.519 18.456 19.000 -0.042 0.000 0.819 76 A HN 0.309 nan 8.150 nan 0.000 0.442 77 R N -0.831 119.644 120.500 -0.042 0.000 2.091 77 R HA -0.167 4.174 4.340 0.000 0.000 0.238 77 R C 2.399 178.676 176.300 -0.039 0.000 1.136 77 R CA 1.645 57.725 56.100 -0.034 0.000 0.959 77 R CB -0.188 30.095 30.300 -0.029 0.000 0.856 77 R HN 0.529 nan 8.270 nan 0.000 0.437 78 Q N -0.103 119.666 119.800 -0.051 0.000 2.050 78 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 78 Q C 2.253 178.222 176.000 -0.051 0.000 0.980 78 Q CA 1.358 57.129 55.803 -0.054 0.000 0.840 78 Q CB -0.468 28.224 28.738 -0.078 0.000 0.898 78 Q HN 0.228 nan 8.270 nan 0.000 0.424 79 V N 1.070 120.950 119.914 -0.056 0.000 2.324 79 V HA -0.279 3.841 4.120 0.000 0.000 0.250 79 V C 2.387 178.457 176.094 -0.040 0.000 1.060 79 V CA 2.037 64.307 62.300 -0.050 0.000 1.042 79 V CB -0.663 31.128 31.823 -0.054 0.000 0.650 79 V HN 0.298 nan 8.190 nan 0.000 0.450 80 S N -0.353 115.326 115.700 -0.036 0.000 2.368 80 S HA -0.118 4.352 4.470 0.000 0.000 0.225 80 S C 1.852 176.437 174.600 -0.025 0.000 1.030 80 S CA 1.673 59.856 58.200 -0.028 0.000 0.999 80 S CB -0.346 62.840 63.200 -0.024 0.000 0.844 80 S HN 0.523 nan 8.310 nan 0.000 0.459 81 I N 1.245 121.799 120.570 -0.027 0.000 2.208 81 I HA -0.180 3.990 4.170 0.000 0.000 0.245 81 I C 2.117 178.218 176.117 -0.027 0.000 1.097 81 I CA 1.021 62.306 61.300 -0.024 0.000 1.363 81 I CB -0.503 37.483 38.000 -0.024 0.000 1.051 81 I HN 0.159 nan 8.210 nan 0.000 0.413 82 V N 0.595 120.489 119.914 -0.033 0.000 2.427 82 V HA -0.207 3.913 4.120 0.000 0.000 0.248 82 V C 2.402 178.477 176.094 -0.032 0.000 1.051 82 V CA 1.505 63.782 62.300 -0.038 0.000 1.048 82 V CB -0.694 31.103 31.823 -0.044 0.000 0.666 82 V HN 0.350 nan 8.190 nan 0.000 0.456 83 K N 0.766 121.149 120.400 -0.028 0.000 2.217 83 K HA -0.032 4.288 4.320 0.000 0.000 0.202 83 K C 1.439 178.028 176.600 -0.017 0.000 1.051 83 K CA 0.924 57.198 56.287 -0.023 0.000 0.952 83 K CB -0.193 32.294 32.500 -0.022 0.000 0.736 83 K HN 0.456 nan 8.250 nan 0.000 0.453 84 K N 1.339 121.728 120.400 -0.017 0.000 2.570 84 K HA 0.092 4.412 4.320 0.000 0.000 0.210 84 K C 0.478 177.071 176.600 -0.010 0.000 1.048 84 K CA -0.147 56.133 56.287 -0.012 0.000 1.167 84 K CB 0.398 32.892 32.500 -0.010 0.000 0.892 84 K HN -0.046 nan 8.250 nan 0.000 0.480 198 M N 1.573 121.171 119.600 -0.004 0.000 2.159 198 M HA -0.048 4.432 4.480 0.000 0.000 0.263 198 M C 2.359 178.641 176.300 -0.029 0.000 1.063 198 M CA 1.874 57.161 55.300 -0.021 0.000 1.110 198 M CB -1.131 31.454 32.600 -0.024 0.000 1.374 198 M HN 0.456 nan 8.290 nan 0.000 0.411 199 S N 0.310 116.015 115.700 0.009 0.000 2.407 199 S HA -0.115 4.355 4.470 0.000 0.000 0.235 199 S C 1.931 176.607 174.600 0.127 0.000 1.036 199 S CA 1.363 59.603 58.200 0.068 0.000 1.013 199 S CB -0.051 63.200 63.200 0.086 0.000 0.820 199 S HN 0.293 nan 8.310 nan 0.000 0.476 200 V N 1.220 121.176 119.914 0.069 0.000 2.331 200 V HA 0.001 4.121 4.120 0.000 0.000 0.242 200 V C 2.141 178.256 176.094 0.035 0.000 1.034 200 V CA 1.406 63.750 62.300 0.074 0.000 1.027 200 V CB -0.543 31.305 31.823 0.043 0.000 0.667 200 V HN 0.454 nan 8.190 nan 0.000 0.457 201 I N 0.407 120.974 120.570 -0.005 0.000 2.194 201 I HA -0.238 3.932 4.170 0.000 0.000 0.246 201 I C 2.500 178.573 176.117 -0.073 0.000 1.093 201 I CA 1.484 62.768 61.300 -0.027 0.000 1.355 201 I CB -0.419 37.563 38.000 -0.029 0.000 1.046 201 I HN 0.361 nan 8.210 nan 0.000 0.413 202 E N -0.057 120.045 120.200 -0.164 0.000 2.409 202 E HA -0.132 4.218 4.350 0.000 0.000 0.198 202 E C 0.278 176.622 176.600 -0.427 0.000 1.024 202 E CA 0.945 57.157 56.400 -0.315 0.000 0.861 202 E CB -0.377 29.061 29.700 -0.437 0.000 0.788 202 E HN 0.677 nan 8.360 nan 0.000 0.521 203 H N 0.596 119.670 119.070 0.006 0.000 2.328 203 H HA 0.137 4.693 4.556 0.000 0.000 0.230 203 H C -1.597 173.735 175.328 0.008 0.000 1.481 203 H CA -1.478 54.575 56.048 0.008 0.000 1.306 203 H CB 0.730 30.495 29.762 0.005 0.000 1.531 203 H HN 0.003 nan 8.280 nan 0.000 0.533 204 P HA -0.086 nan 4.420 nan 0.000 0.230 204 P C 0.441 177.773 177.300 0.053 0.000 1.158 204 P CA 0.784 63.914 63.100 0.051 0.000 0.769 204 P CB 0.595 32.310 31.700 0.026 0.000 0.807 205 N N -0.100 118.640 118.700 0.067 0.000 2.280 205 N HA 0.117 4.857 4.740 0.000 0.000 0.192 205 N C 0.623 176.158 175.510 0.042 0.000 1.109 205 N CA -0.046 53.033 53.050 0.049 0.000 0.855 205 N CB -0.027 38.491 38.487 0.051 0.000 0.974 205 N HN 0.073 nan 8.380 nan 0.000 0.482 206 A N 1.001 123.852 122.820 0.051 0.000 2.567 206 A HA 0.371 4.691 4.320 0.000 0.000 0.240 206 A C 0.523 178.115 177.584 0.012 0.000 1.053 206 A CA -0.092 51.961 52.037 0.025 0.000 0.755 206 A CB 0.021 19.041 19.000 0.033 0.000 0.978 206 A HN 0.260 nan 8.150 nan 0.000 0.507 207 A N 4.462 127.281 122.820 -0.002 0.000 2.302 207 A HA 0.578 4.898 4.320 0.000 0.000 0.295 207 A C 0.549 178.129 177.584 -0.007 0.000 1.235 207 A CA -0.461 51.575 52.037 -0.002 0.000 0.876 207 A CB 0.136 19.133 19.000 -0.005 0.000 1.133 207 A HN 0.848 nan 8.150 nan 0.000 0.533 208 R N 1.991 122.490 120.500 -0.001 0.000 2.854 208 R HA 0.461 4.801 4.340 0.000 0.000 0.271 208 R C -1.004 175.295 176.300 -0.001 0.000 0.994 208 R CA -0.915 55.183 56.100 -0.002 0.000 0.945 208 R CB 1.436 31.738 30.300 0.003 0.000 1.194 208 R HN 0.823 nan 8.270 nan 0.000 0.476 209 D N 0.648 121.046 120.400 -0.003 0.000 2.440 209 D HA 0.060 4.700 4.640 0.000 0.000 0.269 209 D C 1.061 177.362 176.300 0.002 0.000 1.249 209 D CA -0.127 53.872 54.000 -0.002 0.000 1.055 209 D CB 0.060 40.858 40.800 -0.004 0.000 1.104 209 D HN 0.600 nan 8.370 nan 0.000 0.561 210 E N -0.889 119.312 120.200 0.003 0.000 2.409 210 E HA -0.126 4.224 4.350 0.000 0.000 0.198 210 E C 1.539 178.141 176.600 0.004 0.000 1.024 210 E CA 1.106 57.508 56.400 0.004 0.000 0.861 210 E CB -0.747 28.956 29.700 0.006 0.000 0.788 210 E HN 0.525 nan 8.360 nan 0.000 0.521 211 K N -1.858 118.544 120.400 0.003 0.000 2.358 211 K HA 0.347 4.667 4.320 0.000 0.000 0.197 211 K C 1.230 177.831 176.600 0.003 0.000 1.025 211 K CA 0.321 56.609 56.287 0.003 0.000 1.104 211 K CB 0.906 33.407 32.500 0.002 0.000 0.855 211 K HN 0.397 nan 8.250 nan 0.000 0.531 212 G N 2.197 110.999 108.800 0.003 0.000 2.175 212 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 212 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 212 G C -0.207 174.695 174.900 0.002 0.000 0.982 212 G CA -0.246 44.856 45.100 0.004 0.000 0.641 212 G HN 0.234 nan 8.290 nan 0.000 0.527 213 R N -0.102 120.397 120.500 -0.002 0.000 2.404 213 R HA 0.623 4.963 4.340 0.000 0.000 0.291 213 R C 0.902 177.195 176.300 -0.011 0.000 1.025 213 R CA -0.862 55.234 56.100 -0.007 0.000 0.991 213 R CB 1.050 31.345 30.300 -0.009 0.000 1.053 213 R HN 0.217 nan 8.270 nan 0.000 0.479 214 L N 3.503 124.715 121.223 -0.017 0.000 2.593 214 L HA -0.072 4.268 4.340 0.000 0.000 0.287 214 L C 0.375 177.230 176.870 -0.026 0.000 1.243 214 L CA 0.358 55.182 54.840 -0.026 0.000 0.890 214 L CB -0.082 41.952 42.059 -0.041 0.000 1.134 214 L HN 0.380 nan 8.230 nan 0.000 0.502 215 L N 3.975 125.183 121.223 -0.026 0.000 2.452 215 L HA 0.447 4.787 4.340 0.000 0.000 0.267 215 L C 0.051 176.901 176.870 -0.033 0.000 1.188 215 L CA 0.116 54.941 54.840 -0.024 0.000 0.821 215 L CB 1.338 43.386 42.059 -0.018 0.000 1.102 215 L HN 0.384 nan 8.230 nan 0.000 0.470 216 V N 1.100 120.994 119.914 -0.032 0.000 3.147 216 V HA 0.824 4.944 4.120 0.000 0.000 0.299 216 V C -0.421 175.652 176.094 -0.035 0.000 1.302 216 V CA -0.151 62.126 62.300 -0.038 0.000 1.015 216 V CB 2.261 34.058 31.823 -0.043 0.000 1.086 216 V HN 0.808 nan 8.190 nan 0.000 0.437 217 G N 2.548 111.328 108.800 -0.034 0.000 2.600 217 G HA2 0.986 4.946 3.960 0.000 0.000 0.303 217 G HA3 0.986 4.946 3.960 0.000 0.000 0.303 217 G C -0.956 173.921 174.900 -0.038 0.000 1.253 217 G CA -0.278 44.802 45.100 -0.032 0.000 0.974 217 G HN 1.633 nan 8.290 nan 0.000 0.483 218 A N -0.968 121.828 122.820 -0.040 0.000 2.520 218 A HA 0.862 5.182 4.320 0.000 0.000 0.298 218 A C -0.188 177.376 177.584 -0.034 0.000 1.051 218 A CA -0.023 51.987 52.037 -0.046 0.000 0.690 218 A CB 1.448 20.409 19.000 -0.065 0.000 1.281 218 A HN 2.010 nan 8.150 nan 0.000 0.402 219 A N 0.849 123.655 122.820 -0.022 0.000 2.327 219 A HA 0.718 5.038 4.320 0.000 0.000 0.283 219 A C 0.300 177.876 177.584 -0.014 0.000 1.127 219 A CA 0.173 52.207 52.037 -0.006 0.000 0.810 219 A CB 0.262 19.275 19.000 0.022 0.000 1.066 219 A HN 2.274 nan 8.150 nan 0.000 0.492 220 V N 0.090 119.998 119.914 -0.010 0.000 3.126 220 V HA 1.010 5.130 4.120 0.000 0.000 0.314 220 V C 0.383 176.478 176.094 0.003 0.000 1.138 220 V CA 0.097 62.391 62.300 -0.009 0.000 1.034 220 V CB 1.373 33.184 31.823 -0.021 0.000 1.075 220 V HN 1.263 nan 8.190 nan 0.000 0.442 221 G N 0.425 109.228 108.800 0.006 0.000 3.194 221 G HA2 0.558 4.518 3.960 0.000 0.000 0.160 221 G HA3 0.558 4.518 3.960 0.000 0.000 0.160 221 G C 0.464 175.370 174.900 0.009 0.000 1.267 221 G CA 0.327 45.434 45.100 0.012 0.000 0.962 221 G HN 1.719 nan 8.290 nan 0.000 0.612 222 T N -2.264 112.297 114.554 0.011 0.000 3.262 222 T HA 0.336 4.686 4.350 0.000 0.000 0.300 222 T C 0.840 175.546 174.700 0.010 0.000 0.959 222 T CA 0.694 62.800 62.100 0.009 0.000 0.936 222 T CB -0.357 68.515 68.868 0.007 0.000 1.169 222 T HN 0.773 nan 8.240 nan 0.000 0.532 223 S N 1.594 117.300 115.700 0.011 0.000 2.634 223 S HA 0.442 4.912 4.470 0.000 0.000 0.261 223 S C -1.639 172.967 174.600 0.010 0.000 1.271 223 S CA -0.964 57.242 58.200 0.011 0.000 0.985 223 S CB 0.734 63.941 63.200 0.011 0.000 0.968 223 S HN -0.010 nan 8.310 nan 0.000 0.568 224 P HA -0.115 nan 4.420 nan 0.000 0.218 224 P C 1.416 178.723 177.300 0.011 0.000 1.148 224 P CA 1.131 64.237 63.100 0.010 0.000 0.822 224 P CB -0.110 31.595 31.700 0.009 0.000 0.784 225 E N -0.376 119.830 120.200 0.009 0.000 2.478 225 E HA -0.097 4.253 4.350 0.000 0.000 0.198 225 E C 1.091 177.696 176.600 0.008 0.000 1.046 225 E CA 1.011 57.416 56.400 0.008 0.000 0.870 225 E CB -1.383 28.320 29.700 0.005 0.000 0.818 225 E HN 0.130 nan 8.360 nan 0.000 0.527 226 T N 1.762 116.322 114.554 0.010 0.000 2.624 226 T HA -0.185 4.165 4.350 0.000 0.000 0.268 226 T C 1.761 176.469 174.700 0.013 0.000 1.041 226 T CA 2.281 64.386 62.100 0.008 0.000 1.159 226 T CB -0.119 68.755 68.868 0.011 0.000 0.863 226 T HN 0.191 nan 8.240 nan 0.000 0.434 227 M N 0.949 120.567 119.600 0.032 0.000 2.175 227 M HA 0.006 4.486 4.480 0.000 0.000 0.264 227 M C 2.262 178.592 176.300 0.051 0.000 1.063 227 M CA 1.133 56.469 55.300 0.061 0.000 1.119 227 M CB -1.249 31.399 32.600 0.082 0.000 1.377 227 M HN 0.403 nan 8.290 nan 0.000 0.415 228 E N 0.607 120.826 120.200 0.031 0.000 2.049 228 E HA -0.258 4.092 4.350 0.000 0.000 0.198 228 E C 2.292 178.892 176.600 0.001 0.000 1.007 228 E CA 1.604 58.016 56.400 0.020 0.000 0.809 228 E CB -0.034 29.673 29.700 0.012 0.000 0.749 228 E HN 0.402 nan 8.360 nan 0.000 0.450 229 R N -0.066 120.427 120.500 -0.011 0.000 2.080 229 R HA -0.165 4.175 4.340 0.000 0.000 0.236 229 R C 2.520 178.783 176.300 -0.062 0.000 1.137 229 R CA 1.750 57.830 56.100 -0.033 0.000 0.943 229 R CB -0.391 29.890 30.300 -0.031 0.000 0.846 229 R HN 0.125 nan 8.270 nan 0.000 0.431 230 V N 1.105 120.973 119.914 -0.077 0.000 2.250 230 V HA -0.333 3.787 4.120 0.000 0.000 0.250 230 V C 2.301 178.250 176.094 -0.242 0.000 1.060 230 V CA 2.386 64.581 62.300 -0.176 0.000 1.030 230 V CB -0.639 31.079 31.823 -0.174 0.000 0.643 230 V HN 0.499 nan 8.190 nan 0.000 0.445 231 E N -0.006 120.136 120.200 -0.097 0.000 2.049 231 E HA -0.291 4.059 4.350 0.000 0.000 0.198 231 E C 2.282 178.861 176.600 -0.036 0.000 1.007 231 E CA 1.799 58.198 56.400 -0.003 0.000 0.809 231 E CB -0.099 29.663 29.700 0.104 0.000 0.749 231 E HN 0.583 nan 8.360 nan 0.000 0.450 232 K N -0.045 120.333 120.400 -0.036 0.000 2.148 232 K HA -0.086 4.234 4.320 0.000 0.000 0.204 232 K C 2.201 178.767 176.600 -0.057 0.000 1.050 232 K CA 0.894 57.160 56.287 -0.035 0.000 0.942 232 K CB -0.008 32.475 32.500 -0.028 0.000 0.724 232 K HN 0.198 nan 8.250 nan 0.000 0.446 233 L N 0.198 121.369 121.223 -0.086 0.000 2.072 233 L HA -0.152 4.188 4.340 0.000 0.000 0.205 233 L C 2.239 179.048 176.870 -0.102 0.000 1.079 233 L CA 0.716 55.499 54.840 -0.094 0.000 0.752 233 L CB -0.373 41.621 42.059 -0.109 0.000 0.906 233 L HN -0.028 nan 8.230 nan 0.000 0.436 234 V N -0.148 119.678 119.914 -0.146 0.000 2.343 234 V HA -0.249 3.871 4.120 0.000 0.000 0.247 234 V C 2.530 178.592 176.094 -0.055 0.000 1.051 234 V CA 1.539 63.758 62.300 -0.136 0.000 1.036 234 V CB -0.492 31.192 31.823 -0.232 0.000 0.654 234 V HN 0.383 nan 8.190 nan 0.000 0.451 235 K N 0.410 120.790 120.400 -0.034 0.000 2.211 235 K HA 0.045 4.365 4.320 0.000 0.000 0.203 235 K C 2.061 178.651 176.600 -0.017 0.000 1.050 235 K CA 1.315 57.597 56.287 -0.009 0.000 0.945 235 K CB -0.574 31.928 32.500 0.003 0.000 0.732 235 K HN 0.478 nan 8.250 nan 0.000 0.451 236 A N 0.454 123.256 122.820 -0.030 0.000 2.209 236 A HA 0.167 4.488 4.320 0.000 0.000 0.212 236 A C 1.310 178.877 177.584 -0.030 0.000 1.158 236 A CA 1.115 53.135 52.037 -0.030 0.000 0.742 236 A CB -0.359 18.618 19.000 -0.038 0.000 0.790 236 A HN 0.381 nan 8.150 nan 0.000 0.472 237 G N -1.430 107.351 108.800 -0.031 0.000 2.132 237 G HA2 -0.142 3.818 3.960 0.000 0.000 0.228 237 G HA3 -0.142 3.818 3.960 0.000 0.000 0.228 237 G C 0.267 175.146 174.900 -0.035 0.000 1.000 237 G CA 0.124 45.208 45.100 -0.027 0.000 0.693 237 G HN 1.045 nan 8.290 nan 0.000 0.515 238 V N 0.619 120.504 119.914 -0.049 0.000 2.694 238 V HA 0.178 4.298 4.120 0.000 0.000 0.306 238 V C 1.367 177.433 176.094 -0.047 0.000 1.054 238 V CA 1.150 63.418 62.300 -0.054 0.000 1.161 238 V CB 0.759 32.539 31.823 -0.071 0.000 0.916 238 V HN 0.409 nan 8.190 nan 0.000 0.490 239 D N 3.655 124.033 120.400 -0.037 0.000 2.240 239 D HA 0.093 4.733 4.640 0.000 0.000 0.206 239 D C 0.143 176.427 176.300 -0.027 0.000 0.963 239 D CA 0.990 54.974 54.000 -0.026 0.000 0.863 239 D CB 1.085 41.873 40.800 -0.020 0.000 0.973 239 D HN 0.347 nan 8.370 nan 0.000 0.501 240 V N 1.426 121.320 119.914 -0.034 0.000 2.891 240 V HA 0.247 4.367 4.120 0.000 0.000 0.304 240 V C -1.766 174.303 176.094 -0.041 0.000 1.171 240 V CA -0.809 61.473 62.300 -0.030 0.000 0.943 240 V CB 2.532 34.346 31.823 -0.016 0.000 1.037 240 V HN -0.165 nan 8.190 nan 0.000 0.427 241 I N 6.508 127.051 120.570 -0.045 0.000 2.353 241 I HA 0.440 4.610 4.170 0.000 0.000 0.293 241 I C -0.061 176.040 176.117 -0.026 0.000 0.992 241 I CA -0.406 60.865 61.300 -0.049 0.000 1.268 241 I CB 1.737 39.695 38.000 -0.069 0.000 1.387 241 I HN 0.340 nan 8.210 nan 0.000 0.478 242 V N 7.463 127.365 119.914 -0.019 0.000 2.328 242 V HA 0.338 4.458 4.120 0.000 0.000 0.278 242 V C 0.547 176.639 176.094 -0.003 0.000 1.021 242 V CA -0.628 61.668 62.300 -0.006 0.000 0.838 242 V CB 1.291 33.117 31.823 0.004 0.000 0.999 242 V HN 0.409 nan 8.190 nan 0.000 0.447 243 I N 4.064 124.633 120.570 -0.002 0.000 2.460 243 I HA 0.079 4.249 4.170 0.000 0.000 0.297 243 I C 0.232 176.355 176.117 0.010 0.000 1.139 243 I CA 0.318 61.619 61.300 0.002 0.000 1.340 243 I CB 0.002 38.002 38.000 -0.000 0.000 1.444 243 I HN 0.619 nan 8.210 nan 0.000 0.557 244 D N 6.401 126.810 120.400 0.015 0.000 2.467 244 D HA 0.275 4.915 4.640 0.000 0.000 0.220 244 D C -0.115 176.203 176.300 0.029 0.000 1.103 244 D CA -0.223 53.791 54.000 0.024 0.000 0.886 244 D CB 0.638 41.455 40.800 0.028 0.000 1.025 244 D HN 0.590 nan 8.370 nan 0.000 0.514 245 T N -0.725 113.849 114.554 0.034 0.000 2.864 245 T HA 0.626 4.976 4.350 0.000 0.000 0.299 245 T C 0.768 175.502 174.700 0.058 0.000 1.166 245 T CA -0.486 61.640 62.100 0.044 0.000 1.007 245 T CB 1.445 70.339 68.868 0.043 0.000 1.219 245 T HN 0.041 nan 8.240 nan 0.000 0.506 246 A N 0.271 123.134 122.820 0.072 0.000 2.123 246 A HA 0.198 4.518 4.320 0.000 0.000 0.214 246 A C 0.917 178.588 177.584 0.145 0.000 1.152 246 A CA 0.857 52.941 52.037 0.078 0.000 0.728 246 A CB -0.700 18.332 19.000 0.053 0.000 0.814 246 A HN 0.931 nan 8.150 nan 0.000 0.464 247 H N -1.002 118.081 119.070 0.021 0.000 2.569 247 H HA 0.476 5.032 4.556 0.000 0.000 0.247 247 H C 1.145 176.498 175.328 0.043 0.000 1.346 247 H CA -0.720 55.346 56.048 0.030 0.000 1.502 247 H CB 0.157 29.931 29.762 0.020 0.000 1.512 247 H HN 0.048 nan 8.280 nan 0.000 0.502 248 G N 0.785 109.604 108.800 0.033 0.000 2.443 248 G HA2 -0.177 3.783 3.960 0.000 0.000 0.219 248 G HA3 -0.177 3.783 3.960 0.000 0.000 0.219 248 G C 0.679 175.530 174.900 -0.083 0.000 1.131 248 G CA 0.050 45.132 45.100 -0.031 0.000 0.775 248 G HN 0.664 nan 8.290 nan 0.000 0.547 249 H N 0.548 119.429 119.070 -0.315 0.000 2.799 249 H HA 0.427 4.983 4.556 0.000 0.000 0.225 249 H C -0.335 174.715 175.328 -0.464 0.000 1.904 249 H CA -0.272 55.604 56.048 -0.286 0.000 1.344 249 H CB -0.270 29.425 29.762 -0.112 0.000 1.744 249 H HN 0.309 nan 8.280 nan 0.000 0.542 250 S N 1.507 117.047 115.700 -0.268 0.000 2.556 250 S HA 0.175 4.645 4.470 0.000 0.000 0.271 250 S C 0.803 175.330 174.600 -0.121 0.000 1.135 250 S CA -1.154 56.879 58.200 -0.279 0.000 0.858 250 S CB 2.441 65.438 63.200 -0.340 0.000 1.114 250 S HN 0.610 nan 8.310 nan 0.000 0.468 251 R N 1.717 122.163 120.500 -0.089 0.000 2.112 251 R HA -0.197 4.143 4.340 0.000 0.000 0.242 251 R C 2.504 178.783 176.300 -0.034 0.000 1.137 251 R CA 2.380 58.451 56.100 -0.048 0.000 0.944 251 R CB -0.464 29.814 30.300 -0.036 0.000 0.857 251 R HN 0.853 nan 8.270 nan 0.000 0.435 252 R N -0.260 120.220 120.500 -0.033 0.000 2.096 252 R HA -0.079 4.261 4.340 0.000 0.000 0.235 252 R C 1.951 178.240 176.300 -0.018 0.000 1.127 252 R CA 1.751 57.840 56.100 -0.018 0.000 0.968 252 R CB -0.661 29.633 30.300 -0.009 0.000 0.861 252 R HN 0.176 nan 8.270 nan 0.000 0.440 253 V N 1.817 121.712 119.914 -0.031 0.000 2.407 253 V HA -0.143 3.977 4.120 0.000 0.000 0.245 253 V C 2.524 178.607 176.094 -0.017 0.000 1.041 253 V CA 1.396 63.682 62.300 -0.024 0.000 1.040 253 V CB -0.313 31.489 31.823 -0.034 0.000 0.671 253 V HN 0.246 nan 8.190 nan 0.000 0.455 254 I N 0.073 120.631 120.570 -0.020 0.000 2.163 254 I HA -0.282 3.888 4.170 0.000 0.000 0.243 254 I C 2.546 178.658 176.117 -0.008 0.000 1.085 254 I CA 1.854 63.147 61.300 -0.012 0.000 1.347 254 I CB -0.428 37.569 38.000 -0.005 0.000 1.044 254 I HN 0.403 nan 8.210 nan 0.000 0.408 255 E N 0.125 120.320 120.200 -0.007 0.000 2.106 255 E HA -0.165 4.185 4.350 0.000 0.000 0.192 255 E C 2.119 178.721 176.600 0.004 0.000 0.984 255 E CA 1.665 58.064 56.400 -0.002 0.000 0.806 255 E CB -0.130 29.568 29.700 -0.003 0.000 0.750 255 E HN 0.477 nan 8.360 nan 0.000 0.458 256 T N 1.721 116.277 114.554 0.004 0.000 2.746 256 T HA -0.139 4.211 4.350 0.000 0.000 0.267 256 T C 1.819 176.529 174.700 0.016 0.000 1.039 256 T CA 0.818 62.924 62.100 0.011 0.000 1.142 256 T CB -0.189 68.684 68.868 0.008 0.000 0.866 256 T HN 0.049 nan 8.240 nan 0.000 0.444 257 L N 1.582 122.810 121.223 0.008 0.000 2.017 257 L HA -0.020 4.320 4.340 0.000 0.000 0.208 257 L C 2.208 179.087 176.870 0.015 0.000 1.073 257 L CA 1.825 56.670 54.840 0.009 0.000 0.745 257 L CB -0.804 41.252 42.059 -0.004 0.000 0.894 257 L HN 0.238 nan 8.230 nan 0.000 0.432 258 E N -0.865 119.340 120.200 0.008 0.000 2.110 258 E HA -0.276 4.074 4.350 0.000 0.000 0.193 258 E C 2.207 178.818 176.600 0.018 0.000 0.988 258 E CA 1.630 58.035 56.400 0.009 0.000 0.804 258 E CB -0.273 29.428 29.700 0.002 0.000 0.745 258 E HN 0.559 nan 8.360 nan 0.000 0.458 259 M N 0.513 120.127 119.600 0.023 0.000 2.099 259 M HA -0.162 4.318 4.480 0.000 0.000 0.262 259 M C 2.163 178.501 176.300 0.064 0.000 1.067 259 M CA 1.465 56.783 55.300 0.031 0.000 1.124 259 M CB -0.004 32.615 32.600 0.032 0.000 1.353 259 M HN 0.098 nan 8.290 nan 0.000 0.410 260 I N 0.043 120.665 120.570 0.086 0.000 2.127 260 I HA -0.327 3.843 4.170 0.000 0.000 0.241 260 I C 2.320 178.537 176.117 0.168 0.000 1.075 260 I CA 1.182 62.578 61.300 0.161 0.000 1.334 260 I CB -0.467 37.592 38.000 0.098 0.000 1.040 260 I HN 0.201 nan 8.210 nan 0.000 0.405 261 K N 1.123 121.576 120.400 0.088 0.000 2.103 261 K HA -0.120 4.200 4.320 0.000 0.000 0.207 261 K C 2.051 178.675 176.600 0.039 0.000 1.048 261 K CA 1.648 57.974 56.287 0.065 0.000 0.930 261 K CB -0.584 31.935 32.500 0.033 0.000 0.716 261 K HN 0.351 nan 8.250 nan 0.000 0.444 262 A N 0.772 123.602 122.820 0.017 0.000 1.898 262 A HA -0.154 4.166 4.320 0.000 0.000 0.216 262 A C 1.614 179.159 177.584 -0.065 0.000 1.181 262 A CA 2.009 54.035 52.037 -0.017 0.000 0.620 262 A CB -0.453 18.537 19.000 -0.018 0.000 0.819 262 A HN 0.281 nan 8.150 nan 0.000 0.442 263 D N -1.750 118.594 120.400 -0.094 0.000 2.137 263 D HA 0.008 4.648 4.640 0.000 0.000 0.202 263 D C -0.221 175.748 176.300 -0.552 0.000 0.970 263 D CA 1.106 54.911 54.000 -0.325 0.000 0.837 263 D CB -0.145 40.442 40.800 -0.355 0.000 0.981 263 D HN 0.555 nan 8.370 nan 0.000 0.475 264 Y N -0.543 119.755 120.300 -0.004 0.000 2.747 264 Y HA 0.297 4.847 4.550 0.000 0.000 0.362 264 Y C -1.793 174.105 175.900 -0.003 0.000 1.026 264 Y CA -1.926 56.172 58.100 -0.004 0.000 1.135 264 Y CB 1.531 39.989 38.460 -0.004 0.000 1.175 264 Y HN -0.072 nan 8.280 nan 0.000 0.643 265 P HA -0.132 nan 4.420 nan 0.000 0.219 265 P C 0.565 177.900 177.300 0.058 0.000 1.146 265 P CA 1.583 64.712 63.100 0.049 0.000 0.808 265 P CB 0.433 32.142 31.700 0.017 0.000 0.779 266 D N -1.607 118.836 120.400 0.072 0.000 2.349 266 D HA 0.066 4.706 4.640 0.000 0.000 0.214 266 D C 0.514 176.850 176.300 0.060 0.000 1.063 266 D CA -0.010 54.024 54.000 0.057 0.000 0.847 266 D CB -0.175 40.654 40.800 0.049 0.000 0.933 266 D HN 0.146 nan 8.370 nan 0.000 0.513 267 L N 2.159 123.433 121.223 0.085 0.000 2.313 267 L HA 0.338 4.678 4.340 0.000 0.000 0.282 267 L C -2.563 174.322 176.870 0.024 0.000 1.092 267 L CA -1.700 53.169 54.840 0.047 0.000 0.831 267 L CB 0.709 42.790 42.059 0.036 0.000 1.159 267 L HN -0.320 nan 8.230 nan 0.000 0.442 268 P HA 0.079 nan 4.420 nan 0.000 0.263 268 P C -1.244 176.054 177.300 -0.004 0.000 1.195 268 P CA 0.097 63.200 63.100 0.004 0.000 0.762 268 P CB 0.688 32.389 31.700 0.001 0.000 0.799 269 V N 5.324 125.238 119.914 0.001 0.000 2.407 269 V HA 0.197 4.317 4.120 0.000 0.000 0.291 269 V C 0.177 176.269 176.094 -0.003 0.000 1.018 269 V CA -0.770 61.528 62.300 -0.004 0.000 0.842 269 V CB 2.073 33.898 31.823 0.002 0.000 0.996 269 V HN 0.206 nan 8.190 nan 0.000 0.426 270 V N 4.403 124.315 119.914 -0.004 0.000 2.461 270 V HA 0.729 4.849 4.120 0.000 0.000 0.275 270 V C 0.606 176.699 176.094 -0.002 0.000 1.047 270 V CA -0.039 62.261 62.300 -0.000 0.000 0.955 270 V CB 1.349 33.175 31.823 0.005 0.000 0.988 270 V HN 1.004 nan 8.190 nan 0.000 0.471 271 A N 3.790 126.606 122.820 -0.006 0.000 2.355 271 A HA 1.034 5.354 4.320 0.000 0.000 0.324 271 A C 0.197 177.778 177.584 -0.005 0.000 1.117 271 A CA 0.129 52.161 52.037 -0.007 0.000 0.785 271 A CB 1.893 20.883 19.000 -0.016 0.000 1.254 271 A HN 1.329 nan 8.150 nan 0.000 0.453 272 G N 0.557 109.358 108.800 0.002 0.000 2.341 272 G HA2 0.431 4.391 3.960 0.000 0.000 0.299 272 G HA3 0.431 4.391 3.960 0.000 0.000 0.299 272 G C -1.806 173.107 174.900 0.023 0.000 1.274 272 G CA -0.849 44.257 45.100 0.010 0.000 0.853 272 G HN 0.687 nan 8.290 nan 0.000 0.493 273 N N -0.299 118.426 118.700 0.042 0.000 2.509 273 N HA 0.692 5.432 4.740 0.000 0.000 0.287 273 N C 0.203 175.747 175.510 0.058 0.000 1.121 273 N CA -0.160 52.916 53.050 0.043 0.000 0.977 273 N CB 1.885 40.399 38.487 0.046 0.000 1.167 273 N HN 1.013 nan 8.380 nan 0.000 0.476 274 V N -2.696 117.239 119.914 0.036 0.000 3.141 274 V HA 0.973 5.093 4.120 0.000 0.000 0.312 274 V C -0.036 176.071 176.094 0.022 0.000 1.157 274 V CA -0.915 61.407 62.300 0.036 0.000 1.041 274 V CB 1.582 33.390 31.823 -0.025 0.000 1.071 274 V HN 0.618 nan 8.190 nan 0.000 0.441 275 A N 0.660 123.493 122.820 0.021 0.000 2.674 275 A HA 0.666 4.986 4.320 0.000 0.000 0.274 275 A C 0.541 178.124 177.584 -0.002 0.000 1.065 275 A CA 0.576 52.616 52.037 0.005 0.000 0.978 275 A CB -0.221 18.783 19.000 0.006 0.000 1.242 275 A HN 1.665 nan 8.150 nan 0.000 0.583 276 T N -3.696 110.852 114.554 -0.011 0.000 2.909 276 T HA 0.563 4.913 4.350 0.000 0.000 0.299 276 T C -2.397 172.276 174.700 -0.045 0.000 1.073 276 T CA -1.572 60.520 62.100 -0.013 0.000 0.999 276 T CB 2.354 71.234 68.868 0.019 0.000 1.098 276 T HN -0.151 nan 8.240 nan 0.000 0.477 277 P HA -0.177 nan 4.420 nan 0.000 0.216 277 P C 1.021 178.283 177.300 -0.063 0.000 1.157 277 P CA 1.502 64.587 63.100 -0.025 0.000 0.880 277 P CB 0.150 31.851 31.700 0.003 0.000 0.791 278 E N -0.171 119.988 120.200 -0.067 0.000 2.077 278 E HA -0.107 4.243 4.350 0.000 0.000 0.193 278 E C 2.449 178.812 176.600 -0.396 0.000 0.989 278 E CA 1.619 57.959 56.400 -0.100 0.000 0.800 278 E CB -1.537 28.194 29.700 0.051 0.000 0.746 278 E HN 0.302 nan 8.360 nan 0.000 0.452 279 G N 0.152 108.572 108.800 -0.633 0.000 2.418 279 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 279 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 279 G C 1.655 176.314 174.900 -0.402 0.000 1.158 279 G CA 1.382 45.922 45.100 -0.933 0.000 0.771 279 G HN 0.257 nan 8.290 nan 0.000 0.545 280 T N 0.296 114.715 114.554 -0.225 0.000 2.737 280 T HA -0.071 4.279 4.350 0.000 0.000 0.265 280 T C 2.102 176.708 174.700 -0.156 0.000 1.038 280 T CA 1.478 63.496 62.100 -0.136 0.000 1.144 280 T CB -0.156 68.672 68.868 -0.068 0.000 0.866 280 T HN 0.498 nan 8.240 nan 0.000 0.434 281 E N 0.888 121.001 120.200 -0.145 0.000 2.051 281 E HA -0.135 4.215 4.350 0.000 0.000 0.192 281 E C 2.432 178.918 176.600 -0.189 0.000 0.991 281 E CA 1.026 57.326 56.400 -0.166 0.000 0.799 281 E CB -0.239 29.431 29.700 -0.051 0.000 0.748 281 E HN 0.453 nan 8.360 nan 0.000 0.449 282 A N 0.931 123.657 122.820 -0.157 0.000 1.908 282 A HA -0.192 4.128 4.320 0.000 0.000 0.218 282 A C 2.194 179.714 177.584 -0.106 0.000 1.181 282 A CA 1.367 53.345 52.037 -0.098 0.000 0.627 282 A CB -0.696 18.289 19.000 -0.025 0.000 0.818 282 A HN 0.321 nan 8.150 nan 0.000 0.445 283 L N -0.859 120.286 121.223 -0.131 0.000 2.109 283 L HA -0.110 4.230 4.340 0.000 0.000 0.207 283 L C 2.445 179.240 176.870 -0.124 0.000 1.086 283 L CA 0.901 55.680 54.840 -0.101 0.000 0.760 283 L CB -0.453 41.554 42.059 -0.087 0.000 0.910 283 L HN 0.378 nan 8.230 nan 0.000 0.437 284 I N -0.080 120.375 120.570 -0.193 0.000 2.226 284 I HA -0.290 3.880 4.170 0.000 0.000 0.245 284 I C 2.410 178.371 176.117 -0.260 0.000 1.100 284 I CA 1.385 62.527 61.300 -0.264 0.000 1.374 284 I CB -0.216 37.499 38.000 -0.474 0.000 1.057 284 I HN 0.167 nan 8.210 nan 0.000 0.413 285 K N 0.668 120.911 120.400 -0.262 0.000 2.280 285 K HA -0.075 4.245 4.320 0.000 0.000 0.202 285 K C 1.798 178.344 176.600 -0.090 0.000 1.047 285 K CA 1.202 57.389 56.287 -0.168 0.000 0.942 285 K CB -0.078 32.348 32.500 -0.123 0.000 0.739 285 K HN 0.320 nan 8.250 nan 0.000 0.457 286 A N -0.324 122.448 122.820 -0.081 0.000 2.275 286 A HA 0.266 4.586 4.320 0.000 0.000 0.212 286 A C 1.167 178.729 177.584 -0.037 0.000 1.201 286 A CA 0.670 52.680 52.037 -0.045 0.000 0.843 286 A CB 0.205 19.184 19.000 -0.035 0.000 0.873 286 A HN 0.348 nan 8.150 nan 0.000 0.492 287 G N -1.940 106.830 108.800 -0.050 0.000 2.159 287 G HA2 0.205 4.165 3.960 0.000 0.000 0.170 287 G HA3 0.205 4.165 3.960 0.000 0.000 0.170 287 G C 0.352 175.236 174.900 -0.027 0.000 1.007 287 G CA -0.034 45.048 45.100 -0.031 0.000 0.672 287 G HN 1.438 nan 8.290 nan 0.000 0.507 288 A N 0.302 123.096 122.820 -0.043 0.000 2.540 288 A HA 0.490 4.810 4.320 0.000 0.000 0.239 288 A C 1.098 178.668 177.584 -0.023 0.000 1.061 288 A CA 0.952 52.970 52.037 -0.033 0.000 0.758 288 A CB 0.272 19.245 19.000 -0.045 0.000 0.991 288 A HN 0.227 nan 8.150 nan 0.000 0.502 289 D N 0.542 120.937 120.400 -0.008 0.000 2.354 289 D HA 0.343 4.983 4.640 0.000 0.000 0.209 289 D C 0.480 176.784 176.300 0.006 0.000 1.015 289 D CA 1.504 55.505 54.000 0.002 0.000 0.867 289 D CB 0.415 41.219 40.800 0.007 0.000 0.933 289 D HN 0.739 nan 8.370 nan 0.000 0.520 290 A N 0.014 122.835 122.820 0.001 0.000 2.605 290 A HA 0.513 4.833 4.320 0.000 0.000 0.294 290 A C -1.428 176.155 177.584 -0.001 0.000 1.062 290 A CA -0.546 51.495 52.037 0.007 0.000 0.682 290 A CB 1.571 20.578 19.000 0.013 0.000 1.278 290 A HN -0.106 nan 8.150 nan 0.000 0.410 291 V N 1.563 121.478 119.914 0.002 0.000 2.448 291 V HA 0.478 4.598 4.120 0.000 0.000 0.295 291 V C 0.028 176.128 176.094 0.009 0.000 1.025 291 V CA -0.597 61.700 62.300 -0.005 0.000 0.859 291 V CB 1.718 33.529 31.823 -0.020 0.000 0.988 291 V HN 0.870 nan 8.190 nan 0.000 0.431 292 K N 3.522 123.928 120.400 0.011 0.000 2.211 292 K HA 0.660 4.980 4.320 0.000 0.000 0.275 292 K C -1.156 175.457 176.600 0.023 0.000 1.024 292 K CA -0.330 55.971 56.287 0.023 0.000 0.887 292 K CB 1.483 33.998 32.500 0.026 0.000 1.084 292 K HN 0.493 nan 8.250 nan 0.000 0.463 293 V N 2.900 122.833 119.914 0.031 0.000 2.459 293 V HA 0.751 4.871 4.120 0.000 0.000 0.295 293 V C 0.006 176.118 176.094 0.030 0.000 1.029 293 V CA -0.323 61.993 62.300 0.027 0.000 0.874 293 V CB 1.490 33.330 31.823 0.028 0.000 0.985 293 V HN 0.973 nan 8.190 nan 0.000 0.438 294 G N 3.706 112.517 108.800 0.019 0.000 2.225 294 G HA2 0.254 4.214 3.960 0.000 0.000 0.184 294 G HA3 0.254 4.214 3.960 0.000 0.000 0.184 294 G C -1.480 173.427 174.900 0.013 0.000 2.549 294 G CA -0.564 44.542 45.100 0.011 0.000 0.925 294 G HN 0.597 nan 8.290 nan 0.000 0.550 295 V N 1.547 121.462 119.914 0.001 0.000 2.443 295 V HA 0.757 4.877 4.120 0.000 0.000 0.293 295 V C 1.247 177.329 176.094 -0.020 0.000 1.021 295 V CA 0.582 62.885 62.300 0.005 0.000 0.848 295 V CB 1.246 33.083 31.823 0.024 0.000 0.998 295 V HN 2.313 nan 8.190 nan 0.000 0.424 296 G N 5.733 114.520 108.800 -0.022 0.000 2.246 296 G HA2 -0.142 3.818 3.960 0.000 0.000 0.273 296 G HA3 -0.142 3.818 3.960 0.000 0.000 0.273 296 G C -1.888 172.984 174.900 -0.046 0.000 1.055 296 G CA -0.070 45.011 45.100 -0.033 0.000 0.851 296 G HN 0.569 nan 8.290 nan 0.000 0.500 297 P HA 0.569 nan 4.420 nan 0.000 0.290 297 P C 0.361 177.635 177.300 -0.044 0.000 1.276 297 P CA 0.972 64.031 63.100 -0.069 0.000 0.808 297 P CB 1.507 33.167 31.700 -0.067 0.000 0.966 298 G N 1.929 110.698 108.800 -0.052 0.000 3.434 298 G HA2 -0.061 3.899 3.960 0.000 0.000 0.686 298 G HA3 -0.061 3.899 3.960 0.000 0.000 0.686 298 G C 0.761 175.643 174.900 -0.031 0.000 1.099 298 G CA -0.037 45.046 45.100 -0.029 0.000 0.931 298 G HN 0.529 nan 8.290 nan 0.000 0.520 299 S N 1.603 117.288 115.700 -0.025 0.000 2.383 299 S HA -0.051 4.419 4.470 0.000 0.000 0.229 299 S C 1.674 176.264 174.600 -0.017 0.000 1.030 299 S CA 1.558 59.744 58.200 -0.022 0.000 1.002 299 S CB 0.113 63.305 63.200 -0.013 0.000 0.829 299 S HN 0.761 nan 8.310 nan 0.000 0.467 300 I N 2.510 123.072 120.570 -0.013 0.000 3.877 300 I HA 0.274 4.444 4.170 0.000 0.000 0.332 300 I C 0.979 177.089 176.117 -0.011 0.000 1.525 300 I CA -0.726 60.568 61.300 -0.010 0.000 1.146 300 I CB -0.901 37.096 38.000 -0.005 0.000 1.137 300 I HN 0.543 nan 8.210 nan 0.000 0.424 301 C N -0.843 118.448 119.300 -0.015 0.000 2.649 301 C HA 0.263 4.723 4.460 0.000 0.000 0.377 301 C C 2.227 177.209 174.990 -0.014 0.000 1.321 301 C CA -0.187 58.823 59.018 -0.014 0.000 2.368 301 C CB 0.558 28.289 27.740 -0.015 0.000 2.597 301 C HN 0.469 nan 8.230 nan 0.000 0.678 302 T N 1.649 116.196 114.554 -0.012 0.000 2.665 302 T HA -0.153 4.197 4.350 0.000 0.000 0.268 302 T C 1.847 176.537 174.700 -0.016 0.000 1.035 302 T CA 2.752 64.845 62.100 -0.012 0.000 1.151 302 T CB -0.657 68.205 68.868 -0.009 0.000 0.862 302 T HN 0.935 nan 8.240 nan 0.000 0.438 303 T N 1.941 116.484 114.554 -0.018 0.000 2.665 303 T HA -0.120 4.230 4.350 0.000 0.000 0.268 303 T C 2.148 176.830 174.700 -0.029 0.000 1.035 303 T CA 1.154 63.239 62.100 -0.025 0.000 1.151 303 T CB -0.195 68.657 68.868 -0.026 0.000 0.862 303 T HN 0.379 nan 8.240 nan 0.000 0.438 304 R N 0.198 120.682 120.500 -0.027 0.000 2.070 304 R HA -0.046 4.294 4.340 0.000 0.000 0.233 304 R C 2.581 178.867 176.300 -0.024 0.000 1.137 304 R CA 1.250 57.333 56.100 -0.028 0.000 0.945 304 R CB -0.832 29.452 30.300 -0.028 0.000 0.845 304 R HN 0.263 nan 8.270 nan 0.000 0.430 305 V N 0.417 120.319 119.914 -0.020 0.000 2.307 305 V HA -0.168 3.952 4.120 0.000 0.000 0.245 305 V C 2.306 178.390 176.094 -0.017 0.000 1.045 305 V CA 1.469 63.759 62.300 -0.017 0.000 1.024 305 V CB -0.199 31.616 31.823 -0.013 0.000 0.651 305 V HN 0.120 nan 8.190 nan 0.000 0.449 306 V N -0.332 119.571 119.914 -0.018 0.000 2.446 306 V HA 0.027 4.147 4.120 0.000 0.000 0.244 306 V C 2.301 178.382 176.094 -0.022 0.000 1.039 306 V CA 1.797 64.087 62.300 -0.018 0.000 1.045 306 V CB -0.248 31.566 31.823 -0.016 0.000 0.681 306 V HN 0.529 nan 8.190 nan 0.000 0.459 307 A N -1.255 121.548 122.820 -0.028 0.000 2.229 307 A HA 0.484 4.804 4.320 0.000 0.000 0.211 307 A C 1.872 179.434 177.584 -0.037 0.000 1.193 307 A CA 0.945 52.960 52.037 -0.036 0.000 0.879 307 A CB 0.258 19.229 19.000 -0.048 0.000 0.911 307 A HN 1.138 nan 8.150 nan 0.000 0.492 308 G N -1.081 107.699 108.800 -0.033 0.000 2.143 308 G HA2 -0.171 3.789 3.960 0.000 0.000 0.248 308 G HA3 -0.171 3.789 3.960 0.000 0.000 0.248 308 G C 0.075 174.953 174.900 -0.036 0.000 0.991 308 G CA 0.346 45.428 45.100 -0.031 0.000 0.689 308 G HN 0.892 nan 8.290 nan 0.000 0.522 309 V N -0.073 119.815 119.914 -0.043 0.000 2.513 309 V HA 0.953 5.073 4.120 0.000 0.000 0.299 309 V C 0.670 176.737 176.094 -0.045 0.000 1.035 309 V CA 0.446 62.715 62.300 -0.051 0.000 0.889 309 V CB 1.660 33.438 31.823 -0.076 0.000 0.988 309 V HN 1.509 nan 8.190 nan 0.000 0.440 310 G N 2.718 111.493 108.800 -0.042 0.000 2.355 310 G HA2 0.495 4.455 3.960 0.000 0.000 0.296 310 G HA3 0.495 4.455 3.960 0.000 0.000 0.296 310 G C -2.102 172.773 174.900 -0.041 0.000 1.507 310 G CA -0.460 44.616 45.100 -0.041 0.000 0.823 310 G HN 0.578 nan 8.290 nan 0.000 0.569 311 V N 1.620 121.505 119.914 -0.048 0.000 2.483 311 V HA 0.496 4.616 4.120 0.000 0.000 0.297 311 V C -2.148 173.889 176.094 -0.095 0.000 1.027 311 V CA -1.530 60.733 62.300 -0.060 0.000 0.855 311 V CB 1.985 33.780 31.823 -0.047 0.000 0.995 311 V HN 0.632 nan 8.190 nan 0.000 0.424 312 P HA -0.019 nan 4.420 nan 0.000 0.263 312 P C 0.431 177.590 177.300 -0.235 0.000 1.175 312 P CA 0.364 63.363 63.100 -0.167 0.000 0.761 312 P CB 0.679 32.292 31.700 -0.145 0.000 0.794 313 Q N 3.026 122.598 119.800 -0.379 0.000 2.172 313 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 313 Q C 1.593 177.300 176.000 -0.487 0.000 0.964 313 Q CA 1.190 56.712 55.803 -0.468 0.000 0.855 313 Q CB -0.784 27.546 28.738 -0.679 0.000 0.918 313 Q HN 0.402 nan 8.270 nan 0.000 0.444 314 L N -0.351 120.529 121.223 -0.572 0.000 1.989 314 L HA -0.186 4.154 4.340 0.000 0.000 0.211 314 L C 2.028 178.791 176.870 -0.178 0.000 1.071 314 L CA 2.321 56.999 54.840 -0.270 0.000 0.749 314 L CB -0.941 40.983 42.059 -0.226 0.000 0.890 314 L HN 0.202 nan 8.230 nan 0.000 0.431 315 T N -0.149 114.299 114.554 -0.178 0.000 2.759 315 T HA -0.178 4.172 4.350 0.000 0.000 0.269 315 T C 1.851 176.501 174.700 -0.084 0.000 1.042 315 T CA 1.305 63.333 62.100 -0.120 0.000 1.140 315 T CB -0.506 68.300 68.868 -0.103 0.000 0.864 315 T HN 0.555 nan 8.240 nan 0.000 0.455 316 A N 0.847 123.612 122.820 -0.092 0.000 1.898 316 A HA -0.011 4.309 4.320 0.000 0.000 0.216 316 A C 2.578 180.146 177.584 -0.027 0.000 1.181 316 A CA 1.178 53.181 52.037 -0.056 0.000 0.620 316 A CB -0.918 18.044 19.000 -0.064 0.000 0.819 316 A HN 0.353 nan 8.150 nan 0.000 0.442 317 V N 0.139 120.043 119.914 -0.018 0.000 2.343 317 V HA -0.328 3.792 4.120 0.000 0.000 0.247 317 V C 2.666 178.777 176.094 0.029 0.000 1.051 317 V CA 2.271 64.592 62.300 0.035 0.000 1.036 317 V CB -0.731 31.157 31.823 0.109 0.000 0.654 317 V HN 0.561 nan 8.190 nan 0.000 0.451 318 M N -0.604 118.998 119.600 0.002 0.000 2.132 318 M HA -0.172 4.308 4.480 0.000 0.000 0.263 318 M C 2.213 178.517 176.300 0.008 0.000 1.065 318 M CA 1.851 57.153 55.300 0.004 0.000 1.122 318 M CB -0.532 32.045 32.600 -0.038 0.000 1.365 318 M HN 0.414 nan 8.290 nan 0.000 0.411 319 E N -0.371 119.826 120.200 -0.005 0.000 2.152 319 E HA -0.121 4.229 4.350 0.000 0.000 0.192 319 E C 2.101 178.707 176.600 0.010 0.000 0.983 319 E CA 1.037 57.437 56.400 0.001 0.000 0.818 319 E CB -0.088 29.608 29.700 -0.008 0.000 0.758 319 E HN 0.523 nan 8.360 nan 0.000 0.467 320 C N 0.910 120.215 119.300 0.008 0.000 2.466 320 C HA -0.074 4.386 4.460 0.000 0.000 0.278 320 C C 3.180 178.188 174.990 0.030 0.000 1.288 320 C CA 1.163 60.188 59.018 0.011 0.000 1.722 320 C CB -0.801 26.941 27.740 0.004 0.000 2.017 320 C HN 0.533 nan 8.230 nan 0.000 0.488 321 S N 1.162 116.885 115.700 0.037 0.000 2.423 321 S HA -0.224 4.246 4.470 0.000 0.000 0.231 321 S C 1.695 176.326 174.600 0.052 0.000 1.014 321 S CA 1.691 59.921 58.200 0.049 0.000 0.965 321 S CB -0.641 62.592 63.200 0.056 0.000 0.785 321 S HN 0.796 nan 8.310 nan 0.000 0.495 322 E N 1.019 121.245 120.200 0.043 0.000 2.110 322 E HA -0.113 4.237 4.350 0.000 0.000 0.193 322 E C 1.785 178.416 176.600 0.051 0.000 0.988 322 E CA 1.350 57.774 56.400 0.040 0.000 0.804 322 E CB -0.188 29.530 29.700 0.030 0.000 0.745 322 E HN 0.453 nan 8.360 nan 0.000 0.458 323 V N 1.208 121.162 119.914 0.067 0.000 2.283 323 V HA -0.205 3.915 4.120 0.000 0.000 0.243 323 V C 2.513 178.729 176.094 0.203 0.000 1.039 323 V CA 1.738 64.109 62.300 0.119 0.000 1.016 323 V CB -0.794 31.091 31.823 0.104 0.000 0.650 323 V HN 0.476 nan 8.190 nan 0.000 0.449 324 A N -0.148 122.764 122.820 0.154 0.000 1.940 324 A HA -0.252 4.068 4.320 0.000 0.000 0.219 324 A C 2.353 180.038 177.584 0.168 0.000 1.176 324 A CA 1.861 54.004 52.037 0.176 0.000 0.631 324 A CB -0.578 18.475 19.000 0.088 0.000 0.814 324 A HN 0.482 nan 8.150 nan 0.000 0.446 325 R N -0.262 120.296 120.500 0.096 0.000 2.139 325 R HA -0.133 4.207 4.340 0.000 0.000 0.243 325 R C 1.724 178.034 176.300 0.016 0.000 1.145 325 R CA 1.401 57.534 56.100 0.054 0.000 0.976 325 R CB -0.195 30.125 30.300 0.034 0.000 0.866 325 R HN 0.424 nan 8.270 nan 0.000 0.449 326 K N -0.356 120.027 120.400 -0.029 0.000 2.283 326 K HA -0.139 4.181 4.320 0.000 0.000 0.202 326 K C 0.946 177.318 176.600 -0.381 0.000 1.048 326 K CA 1.300 57.445 56.287 -0.237 0.000 0.948 326 K CB 0.045 32.310 32.500 -0.392 0.000 0.742 326 K HN 0.387 nan 8.250 nan 0.000 0.458 327 Y N 0.058 120.361 120.300 0.005 0.000 2.500 327 Y HA 0.088 4.638 4.550 0.000 0.000 0.246 327 Y C 0.015 175.919 175.900 0.006 0.000 1.146 327 Y CA -0.939 57.164 58.100 0.005 0.000 1.230 327 Y CB 0.443 38.905 38.460 0.002 0.000 1.214 327 Y HN 0.042 nan 8.280 nan 0.000 0.526 328 D N 0.732 121.202 120.400 0.117 0.000 2.708 328 D HA -0.159 4.481 4.640 0.000 0.000 0.236 328 D C -1.101 175.251 176.300 0.087 0.000 1.146 328 D CA 0.423 54.471 54.000 0.080 0.000 0.662 328 D CB -0.978 39.855 40.800 0.054 0.000 1.059 328 D HN 0.038 nan 8.370 nan 0.000 0.428 329 V N 1.409 121.386 119.914 0.105 0.000 2.394 329 V HA 0.517 4.637 4.120 0.000 0.000 0.282 329 V C -1.681 174.446 176.094 0.055 0.000 1.031 329 V CA -1.352 60.989 62.300 0.069 0.000 0.881 329 V CB 1.724 33.579 31.823 0.053 0.000 0.982 329 V HN 0.101 nan 8.190 nan 0.000 0.451 330 P HA 0.268 nan 4.420 nan 0.000 0.275 330 P C -0.834 176.487 177.300 0.035 0.000 1.227 330 P CA -0.216 62.907 63.100 0.038 0.000 0.781 330 P CB 0.884 32.604 31.700 0.033 0.000 0.906 331 I N 4.313 124.907 120.570 0.040 0.000 2.331 331 I HA 0.300 4.470 4.170 0.000 0.000 0.292 331 I C 0.760 176.904 176.117 0.044 0.000 0.998 331 I CA -0.775 60.549 61.300 0.040 0.000 1.267 331 I CB 0.548 38.576 38.000 0.047 0.000 1.386 331 I HN 0.251 nan 8.210 nan 0.000 0.476 332 I N 5.532 126.128 120.570 0.042 0.000 2.321 332 I HA 0.349 4.519 4.170 0.000 0.000 0.291 332 I C 0.560 176.714 176.117 0.061 0.000 0.998 332 I CA -0.584 60.745 61.300 0.049 0.000 1.227 332 I CB 1.527 39.553 38.000 0.042 0.000 1.368 332 I HN 0.596 nan 8.210 nan 0.000 0.466 333 A N 4.861 127.729 122.820 0.080 0.000 2.347 333 A HA 0.299 4.619 4.320 0.000 0.000 0.287 333 A C -0.492 177.157 177.584 0.108 0.000 1.199 333 A CA -0.209 51.897 52.037 0.115 0.000 0.851 333 A CB 0.068 19.176 19.000 0.180 0.000 1.118 333 A HN 0.675 nan 8.150 nan 0.000 0.525 334 D N 2.128 122.583 120.400 0.091 0.000 2.440 334 D HA 0.542 5.182 4.640 0.000 0.000 0.239 334 D C 0.128 176.474 176.300 0.075 0.000 1.084 334 D CA 1.035 55.080 54.000 0.076 0.000 0.843 334 D CB 0.843 41.677 40.800 0.056 0.000 1.097 334 D HN 1.249 nan 8.370 nan 0.000 0.531 335 G N 1.654 110.505 108.800 0.086 0.000 2.640 335 G HA2 0.461 4.421 3.960 0.000 0.000 0.686 335 G HA3 0.461 4.421 3.960 0.000 0.000 0.686 335 G C 0.596 175.567 174.900 0.119 0.000 1.229 335 G CA -0.030 45.111 45.100 0.069 0.000 0.796 335 G HN 1.326 nan 8.290 nan 0.000 0.654 336 G N -1.060 107.789 108.800 0.082 0.000 2.143 336 G HA2 -0.058 3.902 3.960 0.000 0.000 0.248 336 G HA3 -0.058 3.902 3.960 0.000 0.000 0.248 336 G C 0.326 175.352 174.900 0.210 0.000 0.991 336 G CA 0.746 45.915 45.100 0.115 0.000 0.689 336 G HN 1.581 nan 8.290 nan 0.000 0.522 337 I N 0.607 121.242 120.570 0.108 0.000 2.301 337 I HA 0.417 4.587 4.170 0.000 0.000 0.292 337 I C 1.482 177.525 176.117 -0.122 0.000 1.046 337 I CA -0.318 60.983 61.300 0.002 0.000 1.282 337 I CB 1.069 39.035 38.000 -0.056 0.000 1.409 337 I HN 0.183 nan 8.210 nan 0.000 0.484 338 R N 4.247 124.626 120.500 -0.202 0.000 2.257 338 R HA 0.261 4.601 4.340 0.000 0.000 0.195 338 R C -0.606 175.249 176.300 -0.743 0.000 0.921 338 R CA 0.218 56.005 56.100 -0.521 0.000 1.069 338 R CB 0.456 30.363 30.300 -0.654 0.000 1.115 338 R HN 0.351 nan 8.270 nan 0.000 0.571 339 Y N -0.682 119.585 120.300 -0.054 0.000 2.581 339 Y HA 0.116 4.667 4.550 0.000 0.000 0.345 339 Y C 1.274 177.120 175.900 -0.089 0.000 1.036 339 Y CA -1.306 56.757 58.100 -0.063 0.000 1.042 339 Y CB 1.788 40.224 38.460 -0.040 0.000 1.289 339 Y HN -0.121 nan 8.280 nan 0.000 0.471 340 S N -0.713 115.048 115.700 0.102 0.000 2.419 340 S HA -0.146 4.324 4.470 0.000 0.000 0.235 340 S C 1.928 176.521 174.600 -0.011 0.000 1.019 340 S CA 1.299 59.504 58.200 0.009 0.000 0.982 340 S CB -0.815 62.388 63.200 0.005 0.000 0.789 340 S HN 0.995 nan 8.310 nan 0.000 0.490 341 G N 1.833 110.646 108.800 0.022 0.000 2.448 341 G HA2 -0.145 3.815 3.960 0.000 0.000 0.219 341 G HA3 -0.145 3.815 3.960 0.000 0.000 0.219 341 G C 1.044 175.900 174.900 -0.072 0.000 1.127 341 G CA 0.890 45.979 45.100 -0.017 0.000 0.766 341 G HN 0.525 nan 8.290 nan 0.000 0.552 342 D N 0.723 121.062 120.400 -0.101 0.000 2.178 342 D HA -0.052 4.588 4.640 0.000 0.000 0.202 342 D C 2.516 178.501 176.300 -0.526 0.000 0.974 342 D CA 0.348 54.129 54.000 -0.365 0.000 0.841 342 D CB -0.069 40.571 40.800 -0.268 0.000 0.953 342 D HN 0.393 nan 8.370 nan 0.000 0.478 343 I N 0.672 121.078 120.570 -0.274 0.000 2.252 343 I HA -0.214 3.956 4.170 0.000 0.000 0.245 343 I C 2.379 178.401 176.117 -0.158 0.000 1.102 343 I CA 0.652 61.831 61.300 -0.202 0.000 1.385 343 I CB -0.265 37.668 38.000 -0.111 0.000 1.064 343 I HN -0.110 nan 8.210 nan 0.000 0.414 344 V N 0.972 120.814 119.914 -0.119 0.000 2.343 344 V HA -0.274 3.846 4.120 0.000 0.000 0.247 344 V C 2.417 178.476 176.094 -0.058 0.000 1.051 344 V CA 1.826 64.082 62.300 -0.073 0.000 1.036 344 V CB -0.804 30.984 31.823 -0.058 0.000 0.654 344 V HN 0.382 nan 8.190 nan 0.000 0.451 345 K N 0.434 120.782 120.400 -0.086 0.000 2.026 345 K HA -0.095 4.225 4.320 0.000 0.000 0.208 345 K C 2.376 179.037 176.600 0.103 0.000 1.048 345 K CA 1.474 57.813 56.287 0.087 0.000 0.929 345 K CB -0.481 32.068 32.500 0.081 0.000 0.713 345 K HN 0.459 nan 8.250 nan 0.000 0.439 346 A N 1.435 124.114 122.820 -0.236 0.000 1.902 346 A HA -0.149 4.171 4.320 0.000 0.000 0.217 346 A C 2.129 179.761 177.584 0.080 0.000 1.181 346 A CA 1.362 53.375 52.037 -0.040 0.000 0.623 346 A CB -0.669 18.219 19.000 -0.187 0.000 0.818 346 A HN 0.154 nan 8.150 nan 0.000 0.443 347 L N -0.980 120.257 121.223 0.024 0.000 2.072 347 L HA -0.132 4.208 4.340 0.000 0.000 0.205 347 L C 3.098 180.018 176.870 0.083 0.000 1.079 347 L CA 0.951 55.819 54.840 0.045 0.000 0.752 347 L CB -0.678 41.388 42.059 0.011 0.000 0.906 347 L HN 0.422 nan 8.230 nan 0.000 0.436 348 A N 0.405 123.284 122.820 0.099 0.000 1.940 348 A HA -0.187 4.133 4.320 0.000 0.000 0.219 348 A C 2.388 180.154 177.584 0.304 0.000 1.176 348 A CA 1.781 53.897 52.037 0.131 0.000 0.631 348 A CB -0.639 18.358 19.000 -0.004 0.000 0.814 348 A HN 0.411 nan 8.150 nan 0.000 0.446 349 A N -2.266 120.782 122.820 0.380 0.000 2.239 349 A HA 0.387 4.707 4.320 0.000 0.000 0.209 349 A C 1.778 179.460 177.584 0.164 0.000 1.171 349 A CA 1.440 53.646 52.037 0.282 0.000 0.768 349 A CB -0.721 18.391 19.000 0.187 0.000 0.790 349 A HN 1.823 nan 8.150 nan 0.000 0.478 350 G N -2.499 106.385 108.800 0.140 0.000 2.296 350 G HA2 0.188 4.148 3.960 0.000 0.000 0.188 350 G HA3 0.188 4.148 3.960 0.000 0.000 0.188 350 G C 0.464 175.413 174.900 0.082 0.000 1.000 350 G CA 0.014 45.172 45.100 0.097 0.000 0.672 350 G HN 1.455 nan 8.290 nan 0.000 0.483 351 A N 0.340 123.214 122.820 0.091 0.000 2.483 351 A HA 0.622 4.942 4.320 0.000 0.000 0.238 351 A C 0.910 178.528 177.584 0.057 0.000 1.070 351 A CA 1.174 53.256 52.037 0.075 0.000 0.770 351 A CB 0.247 19.299 19.000 0.086 0.000 1.008 351 A HN 0.430 nan 8.150 nan 0.000 0.497 352 E N -0.128 120.100 120.200 0.048 0.000 2.489 352 E HA 0.124 4.474 4.350 0.000 0.000 0.204 352 E C 0.100 176.721 176.600 0.034 0.000 1.006 352 E CA 0.650 57.073 56.400 0.038 0.000 0.936 352 E CB 0.327 30.048 29.700 0.035 0.000 1.002 352 E HN 0.787 nan 8.360 nan 0.000 0.488 353 S N -0.647 115.076 115.700 0.038 0.000 2.643 353 S HA 0.577 5.047 4.470 0.000 0.000 0.270 353 S C -0.901 173.724 174.600 0.042 0.000 1.166 353 S CA -0.928 57.294 58.200 0.037 0.000 0.815 353 S CB 1.806 65.029 63.200 0.038 0.000 1.139 353 S HN 0.042 nan 8.310 nan 0.000 0.472 354 V N -1.284 118.655 119.914 0.042 0.000 2.709 354 V HA 0.778 4.898 4.120 0.000 0.000 0.308 354 V C -0.549 175.581 176.094 0.060 0.000 1.062 354 V CA -0.823 61.503 62.300 0.044 0.000 0.901 354 V CB 1.462 33.289 31.823 0.006 0.000 1.003 354 V HN 1.170 nan 8.190 nan 0.000 0.425 355 M N 5.962 125.602 119.600 0.067 0.000 2.209 355 M HA 0.795 5.275 4.480 0.000 0.000 0.355 355 M C -0.935 175.407 176.300 0.069 0.000 1.171 355 M CA -0.581 54.769 55.300 0.082 0.000 1.069 355 M CB 1.475 34.119 32.600 0.074 0.000 1.622 355 M HN 1.007 nan 8.290 nan 0.000 0.459 356 V N 2.238 122.209 119.914 0.096 0.000 2.789 356 V HA 0.937 5.057 4.120 0.000 0.000 0.311 356 V C -0.132 176.019 176.094 0.096 0.000 1.073 356 V CA -0.195 62.113 62.300 0.013 0.000 0.921 356 V CB 1.050 32.756 31.823 -0.194 0.000 1.009 356 V HN 0.979 nan 8.190 nan 0.000 0.426 357 G N 1.794 110.613 108.800 0.032 0.000 2.621 357 G HA2 0.101 4.061 3.960 0.000 0.000 0.209 357 G HA3 0.101 4.061 3.960 0.000 0.000 0.209 357 G C 1.389 176.310 174.900 0.035 0.000 1.379 357 G CA 0.925 46.070 45.100 0.075 0.000 0.766 357 G HN 1.208 nan 8.290 nan 0.000 0.599 358 S N 0.871 116.561 115.700 -0.017 0.000 2.387 358 S HA -0.111 4.359 4.470 0.000 0.000 0.230 358 S C 2.337 176.896 174.600 -0.067 0.000 1.035 358 S CA 1.373 59.554 58.200 -0.032 0.000 1.014 358 S CB -0.488 62.683 63.200 -0.049 0.000 0.836 358 S HN 0.274 nan 8.310 nan 0.000 0.466 359 I N -0.033 120.443 120.570 -0.157 0.000 2.264 359 I HA -0.130 4.040 4.170 0.000 0.000 0.248 359 I C 1.737 177.732 176.117 -0.204 0.000 1.111 359 I CA 1.455 62.605 61.300 -0.251 0.000 1.382 359 I CB -0.288 37.464 38.000 -0.412 0.000 1.060 359 I HN 0.250 nan 8.210 nan 0.000 0.418 360 F N 0.314 120.246 119.950 -0.030 0.000 2.743 360 F HA 0.136 4.663 4.527 0.000 0.000 0.297 360 F C 2.345 178.134 175.800 -0.019 0.000 1.131 360 F CA 0.419 58.404 58.000 -0.026 0.000 1.426 360 F CB -0.845 38.147 39.000 -0.013 0.000 1.116 360 F HN -0.047 nan 8.300 nan 0.000 0.583 361 A N 0.060 122.964 122.820 0.140 0.000 2.070 361 A HA 0.007 4.327 4.320 0.000 0.000 0.220 361 A C 2.412 180.046 177.584 0.083 0.000 1.159 361 A CA 1.557 53.650 52.037 0.094 0.000 0.656 361 A CB -1.204 17.830 19.000 0.057 0.000 0.800 361 A HN 0.348 nan 8.150 nan 0.000 0.453 362 G N -0.397 108.436 108.800 0.054 0.000 3.233 362 G HA2 0.311 4.271 3.960 0.000 0.000 0.227 362 G HA3 0.311 4.271 3.960 0.000 0.000 0.227 362 G C 0.687 175.555 174.900 -0.053 0.000 1.175 362 G CA 0.678 45.793 45.100 0.026 0.000 0.781 362 G HN 0.596 nan 8.290 nan 0.000 0.542 363 T N -2.938 111.619 114.554 0.005 0.000 2.918 363 T HA 0.312 4.662 4.350 0.000 0.000 0.283 363 T C 1.190 175.960 174.700 0.116 0.000 1.001 363 T CA -0.092 61.980 62.100 -0.046 0.000 1.041 363 T CB 2.253 71.147 68.868 0.043 0.000 1.028 363 T HN 0.187 nan 8.240 nan 0.000 0.511 364 E N 0.692 121.022 120.200 0.217 0.000 2.114 364 E HA -0.296 4.054 4.350 0.000 0.000 0.199 364 E C 1.389 178.082 176.600 0.154 0.000 1.008 364 E CA 1.915 58.509 56.400 0.325 0.000 0.810 364 E CB -0.115 29.757 29.700 0.288 0.000 0.739 364 E HN 0.814 nan 8.360 nan 0.000 0.456 365 E N 0.394 120.647 120.200 0.088 0.000 2.435 365 E HA 0.151 4.501 4.350 0.000 0.000 0.195 365 E C 0.261 176.882 176.600 0.034 0.000 1.029 365 E CA 0.472 56.896 56.400 0.040 0.000 0.865 365 E CB 0.264 29.960 29.700 -0.006 0.000 0.833 365 E HN 0.368 nan 8.360 nan 0.000 0.510 366 A N 1.593 124.447 122.820 0.056 0.000 2.483 366 A HA 0.135 4.455 4.320 0.000 0.000 0.238 366 A C -1.465 176.153 177.584 0.057 0.000 1.070 366 A CA -0.993 51.077 52.037 0.055 0.000 0.770 366 A CB 0.010 19.057 19.000 0.078 0.000 1.008 366 A HN -0.056 nan 8.150 nan 0.000 0.497 367 P HA -0.129 nan 4.420 nan 0.000 0.217 367 P C 1.151 178.477 177.300 0.043 0.000 1.151 367 P CA 1.740 64.868 63.100 0.046 0.000 0.849 367 P CB -0.066 31.659 31.700 0.042 0.000 0.787 368 G N -0.515 108.312 108.800 0.046 0.000 2.529 368 G HA2 0.028 3.988 3.960 0.000 0.000 0.277 368 G HA3 0.028 3.988 3.960 0.000 0.000 0.277 368 G C -0.490 174.440 174.900 0.050 0.000 1.383 368 G CA -0.336 44.790 45.100 0.044 0.000 1.050 368 G HN 0.137 nan 8.290 nan 0.000 0.526 369 E N -1.196 119.031 120.200 0.044 0.000 2.231 369 E HA 0.374 4.724 4.350 0.000 0.000 0.277 369 E C -0.427 176.204 176.600 0.052 0.000 0.999 369 E CA -0.477 55.946 56.400 0.038 0.000 0.827 369 E CB 0.776 30.490 29.700 0.023 0.000 1.101 369 E HN 0.308 nan 8.360 nan 0.000 0.393 370 T N 4.974 119.546 114.554 0.031 0.000 2.780 370 T HA 0.418 4.768 4.350 0.000 0.000 0.294 370 T C 0.236 174.936 174.700 -0.001 0.000 0.949 370 T CA -0.401 61.698 62.100 -0.001 0.000 1.074 370 T CB -0.038 68.761 68.868 -0.115 0.000 0.910 370 T HN 0.441 nan 8.240 nan 0.000 0.501 371 I N -1.079 119.516 120.570 0.041 0.000 2.934 371 I HA 0.794 4.965 4.170 0.000 0.000 0.306 371 I C -1.078 175.107 176.117 0.114 0.000 1.110 371 I CA -1.474 59.866 61.300 0.066 0.000 1.019 371 I CB 1.940 39.983 38.000 0.072 0.000 1.227 371 I HN 0.239 nan 8.210 nan 0.000 0.434 372 L N 3.380 124.673 121.223 0.117 0.000 2.296 372 L HA 0.503 4.843 4.340 0.000 0.000 0.286 372 L C -0.969 176.063 176.870 0.270 0.000 1.023 372 L CA -0.514 54.422 54.840 0.160 0.000 0.812 372 L CB 0.793 42.901 42.059 0.082 0.000 1.223 372 L HN 0.651 nan 8.230 nan 0.000 0.421 373 Y N 2.097 122.512 120.300 0.191 0.000 2.327 373 Y HA 0.419 4.969 4.550 0.000 0.000 0.325 373 Y C 0.415 176.416 175.900 0.169 0.000 0.999 373 Y CA -1.292 56.891 58.100 0.138 0.000 1.195 373 Y CB 1.086 39.555 38.460 0.016 0.000 1.132 373 Y HN 0.853 nan 8.280 nan 0.000 0.455 374 Q N 4.816 124.458 119.800 -0.262 0.000 2.454 374 Q HA -0.213 4.127 4.340 0.000 0.000 0.341 374 Q C 1.038 176.964 176.000 -0.123 0.000 1.437 374 Q CA 1.436 57.053 55.803 -0.310 0.000 0.935 374 Q CB -1.184 27.173 28.738 -0.634 0.000 1.164 374 Q HN 1.506 nan 8.270 nan 0.000 0.373 375 G N 0.117 108.895 108.800 -0.037 0.000 2.189 375 G HA2 -0.371 3.589 3.960 0.000 0.000 0.267 375 G HA3 -0.371 3.589 3.960 0.000 0.000 0.267 375 G C 0.090 174.987 174.900 -0.005 0.000 0.975 375 G CA 0.622 45.712 45.100 -0.016 0.000 0.644 375 G HN 0.481 nan 8.290 nan 0.000 0.537 376 R N -0.000 120.516 120.500 0.027 0.000 2.589 376 R HA 0.554 4.894 4.340 0.000 0.000 0.293 376 R C -0.048 176.242 176.300 -0.016 0.000 0.963 376 R CA -0.813 55.268 56.100 -0.032 0.000 0.905 376 R CB 1.285 31.521 30.300 -0.106 0.000 1.144 376 R HN 0.109 nan 8.270 nan 0.000 0.459 377 K N 2.151 122.478 120.400 -0.122 0.000 2.249 377 K HA 0.249 4.569 4.320 0.000 0.000 0.280 377 K C -1.087 175.412 176.600 -0.169 0.000 1.033 377 K CA 0.092 56.331 56.287 -0.079 0.000 0.946 377 K CB 0.724 33.145 32.500 -0.133 0.000 1.005 377 K HN 0.387 nan 8.250 nan 0.000 0.469 378 Y N 0.810 121.171 120.300 0.102 0.000 2.605 378 Y HA 0.328 4.878 4.550 0.000 0.000 0.343 378 Y C -0.424 175.557 175.900 0.135 0.000 1.036 378 Y CA -1.071 57.113 58.100 0.140 0.000 1.065 378 Y CB 1.676 40.207 38.460 0.118 0.000 1.288 378 Y HN 0.273 nan 8.280 nan 0.000 0.481 379 K N 1.403 122.002 120.400 0.331 0.000 2.464 379 K HA 0.695 5.015 4.320 0.000 0.000 0.252 379 K C -1.071 175.629 176.600 0.165 0.000 1.000 379 K CA -0.388 56.037 56.287 0.230 0.000 0.951 379 K CB 0.799 33.435 32.500 0.227 0.000 1.183 379 K HN 0.680 nan 8.250 nan 0.000 0.445 380 A N 3.670 126.559 122.820 0.114 0.000 2.473 380 A HA 0.388 4.708 4.320 0.000 0.000 0.282 380 A C 0.036 177.646 177.584 0.043 0.000 1.163 380 A CA 0.101 52.172 52.037 0.056 0.000 0.827 380 A CB -1.050 17.964 19.000 0.023 0.000 1.098 380 A HN 0.792 nan 8.150 nan 0.000 0.515 381 Y N 1.523 121.844 120.300 0.035 0.000 2.298 381 Y HA 0.786 5.336 4.550 0.000 0.000 0.329 381 Y C 0.692 176.592 175.900 0.001 0.000 1.293 381 Y CA -0.494 57.618 58.100 0.020 0.000 1.388 381 Y CB 0.563 39.036 38.460 0.020 0.000 1.309 381 Y HN 0.933 nan 8.280 nan 0.000 0.544 382 R N 1.378 121.872 120.500 -0.009 0.000 2.983 382 R HA 0.457 4.797 4.340 0.000 0.000 0.290 382 R C -0.376 175.905 176.300 -0.031 0.000 1.327 382 R CA 0.318 56.408 56.100 -0.016 0.000 1.062 382 R CB 0.814 31.108 30.300 -0.010 0.000 1.307 382 R HN 1.359 nan 8.270 nan 0.000 0.389 383 G N 1.287 110.066 108.800 -0.035 0.000 3.209 383 G HA2 0.788 4.748 3.960 0.000 0.000 0.236 383 G HA3 0.788 4.748 3.960 0.000 0.000 0.236 383 G C -0.516 174.362 174.900 -0.037 0.000 1.329 383 G CA -0.049 45.019 45.100 -0.054 0.000 1.015 383 G HN 0.535 nan 8.290 nan 0.000 0.571 411 I N 0.135 120.697 120.570 -0.014 0.000 2.577 411 I HA 0.701 4.871 4.170 0.000 0.000 0.305 411 I C 0.256 176.362 176.117 -0.018 0.000 0.986 411 I CA -0.533 60.757 61.300 -0.016 0.000 1.189 411 I CB 2.041 40.032 38.000 -0.015 0.000 1.355 411 I HN 0.626 nan 8.210 nan 0.000 0.476 412 E N 1.428 121.616 120.200 -0.020 0.000 2.408 412 E HA 0.817 5.167 4.350 0.000 0.000 0.275 412 E C -0.822 175.764 176.600 -0.024 0.000 0.935 412 E CA -0.748 55.639 56.400 -0.022 0.000 0.775 412 E CB 2.393 32.077 29.700 -0.027 0.000 1.277 412 E HN 0.795 nan 8.360 nan 0.000 0.455 413 G N 1.204 109.991 108.800 -0.022 0.000 2.494 413 G HA2 0.541 4.501 3.960 0.000 0.000 0.308 413 G HA3 0.541 4.501 3.960 0.000 0.000 0.308 413 G C -1.631 173.260 174.900 -0.015 0.000 1.263 413 G CA -0.614 44.474 45.100 -0.020 0.000 0.840 413 G HN 0.429 nan 8.290 nan 0.000 0.479 414 M N 0.939 120.544 119.600 0.007 0.000 2.355 414 M HA 0.378 4.858 4.480 0.000 0.000 0.232 414 M C -1.269 175.109 176.300 0.130 0.000 0.988 414 M CA -0.593 54.729 55.300 0.037 0.000 0.931 414 M CB 1.549 34.087 32.600 -0.103 0.000 2.294 414 M HN 0.901 nan 8.290 nan 0.000 0.459 415 V N 2.249 122.285 119.914 0.203 0.000 2.769 415 V HA 0.824 4.944 4.120 0.000 0.000 0.312 415 V C -2.764 173.516 176.094 0.311 0.000 1.058 415 V CA -2.309 60.126 62.300 0.224 0.000 0.952 415 V CB 1.268 33.164 31.823 0.122 0.000 1.019 415 V HN 0.598 nan 8.190 nan 0.000 0.445 416 P HA 0.077 nan 4.420 nan 0.000 0.265 416 P C -1.075 176.251 177.300 0.043 0.000 1.193 416 P CA 0.341 63.440 63.100 -0.000 0.000 0.765 416 P CB -0.054 31.623 31.700 -0.038 0.000 0.823 417 Y N 3.582 123.818 120.300 -0.107 0.000 2.402 417 Y HA 0.074 4.624 4.550 0.000 0.000 0.333 417 Y C 1.126 177.005 175.900 -0.036 0.000 1.076 417 Y CA 0.505 58.582 58.100 -0.038 0.000 1.299 417 Y CB 0.631 39.069 38.460 -0.037 0.000 1.197 417 Y HN 0.336 nan 8.280 nan 0.000 0.517 418 K N 4.665 124.694 120.400 -0.618 0.000 2.358 418 K HA 0.424 4.744 4.320 0.000 0.000 0.200 418 K C 0.618 176.899 176.600 -0.531 0.000 1.030 418 K CA 0.356 56.397 56.287 -0.410 0.000 1.097 418 K CB 0.618 32.988 32.500 -0.217 0.000 0.862 418 K HN 0.987 nan 8.250 nan 0.000 0.534 419 G N 1.440 109.535 108.800 -1.176 0.000 2.428 419 G HA2 -0.244 3.716 3.960 0.000 0.000 0.202 419 G HA3 -0.244 3.716 3.960 0.000 0.000 0.202 419 G C -0.238 174.460 174.900 -0.337 0.000 1.247 419 G CA -0.481 44.277 45.100 -0.570 0.000 1.020 419 G HN 0.160 nan 8.290 nan 0.000 0.529 420 T N -1.782 112.739 114.554 -0.056 0.000 2.847 420 T HA 0.575 4.925 4.350 0.000 0.000 0.279 420 T C 1.686 176.398 174.700 0.019 0.000 0.984 420 T CA 0.507 62.617 62.100 0.017 0.000 0.988 420 T CB 1.519 70.417 68.868 0.050 0.000 1.040 420 T HN 1.365 nan 8.240 nan 0.000 0.528 421 V N 1.408 121.344 119.914 0.036 0.000 2.282 421 V HA -0.198 3.922 4.120 0.000 0.000 0.249 421 V C 2.885 179.034 176.094 0.092 0.000 1.057 421 V CA 2.457 64.795 62.300 0.063 0.000 1.032 421 V CB -0.949 30.839 31.823 -0.059 0.000 0.645 421 V HN 1.042 nan 8.190 nan 0.000 0.447 422 K N -0.170 120.267 120.400 0.061 0.000 2.044 422 K HA -0.273 4.047 4.320 0.000 0.000 0.210 422 K C 1.863 178.520 176.600 0.095 0.000 1.049 422 K CA 2.243 58.577 56.287 0.079 0.000 0.927 422 K CB -0.315 32.225 32.500 0.067 0.000 0.713 422 K HN 0.479 nan 8.250 nan 0.000 0.443 423 D N 0.173 120.607 120.400 0.057 0.000 2.104 423 D HA -0.154 4.486 4.640 0.000 0.000 0.194 423 D C 1.984 178.338 176.300 0.090 0.000 0.994 423 D CA 1.226 55.253 54.000 0.046 0.000 0.830 423 D CB -0.279 40.522 40.800 0.001 0.000 0.959 423 D HN 0.080 nan 8.370 nan 0.000 0.452 424 V N 0.568 120.532 119.914 0.084 0.000 2.307 424 V HA -0.182 3.938 4.120 0.000 0.000 0.245 424 V C 2.668 178.828 176.094 0.110 0.000 1.045 424 V CA 0.903 63.249 62.300 0.078 0.000 1.024 424 V CB -0.401 31.479 31.823 0.095 0.000 0.651 424 V HN 0.048 nan 8.190 nan 0.000 0.449 425 V N -0.052 119.969 119.914 0.179 0.000 2.287 425 V HA -0.338 3.782 4.120 0.000 0.000 0.248 425 V C 2.447 178.616 176.094 0.124 0.000 1.053 425 V CA 2.522 64.923 62.300 0.168 0.000 1.027 425 V CB -0.973 30.955 31.823 0.174 0.000 0.646 425 V HN 0.679 nan 8.190 nan 0.000 0.447 426 H N -0.254 118.844 119.070 0.047 0.000 2.319 426 H HA -0.225 4.332 4.556 0.000 0.000 0.297 426 H C 2.471 177.811 175.328 0.020 0.000 1.097 426 H CA 2.311 58.377 56.048 0.031 0.000 1.285 426 H CB 0.019 29.797 29.762 0.027 0.000 1.368 426 H HN 0.395 nan 8.280 nan 0.000 0.495 427 Q N 0.956 120.826 119.800 0.117 0.000 2.050 427 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 427 Q C 2.817 178.809 176.000 -0.012 0.000 0.980 427 Q CA 1.203 57.032 55.803 0.043 0.000 0.840 427 Q CB -0.299 28.477 28.738 0.062 0.000 0.898 427 Q HN 0.543 nan 8.270 nan 0.000 0.424 428 L N -0.204 121.016 121.223 -0.005 0.000 2.046 428 L HA -0.178 4.162 4.340 0.000 0.000 0.208 428 L C 2.593 179.442 176.870 -0.034 0.000 1.077 428 L CA 0.916 55.741 54.840 -0.024 0.000 0.747 428 L CB -0.524 41.514 42.059 -0.036 0.000 0.896 428 L HN 0.044 nan 8.230 nan 0.000 0.432 429 V N 0.108 119.999 119.914 -0.039 0.000 2.358 429 V HA -0.163 3.957 4.120 0.000 0.000 0.246 429 V C 2.615 178.651 176.094 -0.097 0.000 1.047 429 V CA 1.839 64.105 62.300 -0.057 0.000 1.035 429 V CB -0.984 30.811 31.823 -0.047 0.000 0.658 429 V HN 0.558 nan 8.190 nan 0.000 0.452 430 G N 0.284 108.988 108.800 -0.160 0.000 2.514 430 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 430 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 430 G C 1.644 176.499 174.900 -0.075 0.000 1.198 430 G CA 1.103 46.108 45.100 -0.158 0.000 0.780 430 G HN 0.583 nan 8.290 nan 0.000 0.565 431 G N 0.514 109.286 108.800 -0.047 0.000 2.422 431 G HA2 -0.107 3.854 3.960 0.000 0.000 0.218 431 G HA3 -0.107 3.854 3.960 0.000 0.000 0.218 431 G C 1.767 176.659 174.900 -0.015 0.000 1.146 431 G CA 1.087 46.177 45.100 -0.017 0.000 0.769 431 G HN 0.440 nan 8.290 nan 0.000 0.547 432 L N 0.631 121.837 121.223 -0.029 0.000 2.017 432 L HA 0.023 4.363 4.340 0.000 0.000 0.208 432 L C 2.889 179.745 176.870 -0.022 0.000 1.073 432 L CA 1.824 56.648 54.840 -0.026 0.000 0.745 432 L CB -0.593 41.449 42.059 -0.029 0.000 0.894 432 L HN 0.138 nan 8.230 nan 0.000 0.432 433 R N -0.842 119.637 120.500 -0.035 0.000 2.083 433 R HA -0.190 4.150 4.340 0.000 0.000 0.237 433 R C 2.556 178.834 176.300 -0.037 0.000 1.137 433 R CA 1.672 57.747 56.100 -0.042 0.000 0.951 433 R CB -0.827 29.436 30.300 -0.060 0.000 0.851 433 R HN 0.566 nan 8.270 nan 0.000 0.434 434 S N -0.105 115.581 115.700 -0.024 0.000 2.368 434 S HA -0.116 4.354 4.470 0.000 0.000 0.225 434 S C 2.108 176.775 174.600 0.113 0.000 1.030 434 S CA 1.531 59.730 58.200 -0.002 0.000 0.999 434 S CB -0.459 62.765 63.200 0.039 0.000 0.844 434 S HN 0.513 nan 8.310 nan 0.000 0.459 435 G N 1.253 110.123 108.800 0.117 0.000 2.421 435 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 435 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 435 G C 1.538 176.488 174.900 0.082 0.000 1.171 435 G CA 1.037 46.214 45.100 0.128 0.000 0.775 435 G HN 0.542 nan 8.290 nan 0.000 0.543 436 M N 0.752 120.365 119.600 0.021 0.000 2.080 436 M HA -0.016 4.464 4.480 0.000 0.000 0.260 436 M C 2.882 179.171 176.300 -0.018 0.000 1.068 436 M CA 1.474 56.770 55.300 -0.005 0.000 1.109 436 M CB -0.646 31.942 32.600 -0.020 0.000 1.342 436 M HN 0.294 nan 8.290 nan 0.000 0.405 437 G N -0.675 108.097 108.800 -0.047 0.000 2.513 437 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 437 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 437 G C 1.171 176.000 174.900 -0.118 0.000 1.160 437 G CA 1.061 46.090 45.100 -0.118 0.000 0.767 437 G HN 0.380 nan 8.290 nan 0.000 0.571 438 Y N 0.119 120.373 120.300 -0.077 0.000 2.352 438 Y HA 0.147 4.697 4.550 0.000 0.000 0.292 438 Y C 2.466 178.319 175.900 -0.077 0.000 1.136 438 Y CA 0.722 58.777 58.100 -0.075 0.000 1.227 438 Y CB 0.120 38.540 38.460 -0.068 0.000 0.991 438 Y HN 0.171 nan 8.280 nan 0.000 0.545 439 I N -1.843 118.776 120.570 0.081 0.000 3.968 439 I HA 0.156 4.326 4.170 0.000 0.000 0.328 439 I C 1.527 177.639 176.117 -0.008 0.000 1.290 439 I CA 0.611 61.923 61.300 0.020 0.000 1.163 439 I CB 0.023 38.014 38.000 -0.016 0.000 1.024 439 I HN 0.199 nan 8.210 nan 0.000 0.413 440 G N 2.063 110.841 108.800 -0.036 0.000 2.176 440 G HA2 -0.224 3.736 3.960 0.000 0.000 0.252 440 G HA3 -0.224 3.736 3.960 0.000 0.000 0.252 440 G C 0.245 175.123 174.900 -0.037 0.000 1.024 440 G CA 0.140 45.201 45.100 -0.066 0.000 0.755 440 G HN 0.527 nan 8.290 nan 0.000 0.507 441 A N -0.372 122.430 122.820 -0.029 0.000 2.274 441 A HA 0.769 5.089 4.320 0.000 0.000 0.309 441 A C 1.201 178.771 177.584 -0.022 0.000 1.226 441 A CA -0.092 51.934 52.037 -0.019 0.000 0.853 441 A CB 0.493 19.483 19.000 -0.017 0.000 1.146 441 A HN 0.402 nan 8.150 nan 0.000 0.518 442 R N 0.736 121.226 120.500 -0.016 0.000 2.200 442 R HA 0.054 4.394 4.340 0.000 0.000 0.208 442 R C 0.418 176.712 176.300 -0.011 0.000 1.033 442 R CA 1.418 57.508 56.100 -0.016 0.000 1.000 442 R CB 0.063 30.357 30.300 -0.011 0.000 0.906 442 R HN 0.859 nan 8.270 nan 0.000 0.462 443 T N -4.016 110.534 114.554 -0.006 0.000 2.841 443 T HA 0.353 4.703 4.350 0.000 0.000 0.296 443 T C 0.978 175.678 174.700 0.000 0.000 1.166 443 T CA -0.844 61.255 62.100 -0.002 0.000 1.007 443 T CB 1.317 70.187 68.868 0.003 0.000 1.253 443 T HN -0.155 nan 8.240 nan 0.000 0.511 444 I N 0.621 121.193 120.570 0.004 0.000 2.394 444 I HA -0.060 4.110 4.170 0.000 0.000 0.251 444 I C 2.755 178.880 176.117 0.013 0.000 1.136 444 I CA 1.182 62.487 61.300 0.008 0.000 1.425 444 I CB -0.253 37.754 38.000 0.012 0.000 1.079 444 I HN 0.770 nan 8.210 nan 0.000 0.425 445 K N 1.336 121.745 120.400 0.014 0.000 2.057 445 K HA -0.209 4.111 4.320 0.000 0.000 0.207 445 K C 1.900 178.510 176.600 0.015 0.000 1.049 445 K CA 1.528 57.825 56.287 0.018 0.000 0.931 445 K CB 0.017 32.526 32.500 0.016 0.000 0.714 445 K HN 0.325 nan 8.250 nan 0.000 0.440 446 E N 0.485 120.691 120.200 0.010 0.000 2.150 446 E HA -0.178 4.172 4.350 0.000 0.000 0.193 446 E C 1.973 178.576 176.600 0.003 0.000 0.985 446 E CA 0.711 57.115 56.400 0.008 0.000 0.814 446 E CB -0.039 29.665 29.700 0.005 0.000 0.752 446 E HN 0.191 nan 8.360 nan 0.000 0.466 447 L N 1.438 122.661 121.223 -0.001 0.000 2.042 447 L HA -0.254 4.086 4.340 0.000 0.000 0.210 447 L C 1.986 178.853 176.870 -0.006 0.000 1.076 447 L CA 1.843 56.676 54.840 -0.012 0.000 0.749 447 L CB -0.251 41.801 42.059 -0.012 0.000 0.893 447 L HN 0.063 nan 8.230 nan 0.000 0.432 448 Q N -0.847 118.963 119.800 0.017 0.000 2.172 448 Q HA -0.178 4.162 4.340 0.000 0.000 0.200 448 Q C 2.077 178.099 176.000 0.037 0.000 0.964 448 Q CA 1.641 57.468 55.803 0.041 0.000 0.855 448 Q CB -0.112 28.657 28.738 0.052 0.000 0.918 448 Q HN 0.622 nan 8.270 nan 0.000 0.444 449 E N 0.727 120.942 120.200 0.024 0.000 2.158 449 E HA -0.089 4.261 4.350 0.000 0.000 0.191 449 E C 1.322 177.932 176.600 0.016 0.000 0.982 449 E CA 0.726 57.140 56.400 0.023 0.000 0.823 449 E CB 0.249 29.961 29.700 0.020 0.000 0.766 449 E HN 0.165 nan 8.360 nan 0.000 0.468 450 K N 0.256 120.657 120.400 0.003 0.000 2.367 450 K HA 0.225 4.545 4.320 0.000 0.000 0.194 450 K C 0.220 176.797 176.600 -0.038 0.000 1.027 450 K CA -0.069 56.214 56.287 -0.007 0.000 1.075 450 K CB 0.821 33.319 32.500 -0.004 0.000 0.845 450 K HN -0.045 nan 8.250 nan 0.000 0.529 451 A N 1.859 124.644 122.820 -0.058 0.000 2.537 451 A HA 0.139 4.459 4.320 0.000 0.000 0.260 451 A C -0.068 177.442 177.584 -0.125 0.000 1.082 451 A CA 0.209 52.151 52.037 -0.158 0.000 0.765 451 A CB -0.020 18.904 19.000 -0.126 0.000 1.019 451 A HN 0.001 nan 8.150 nan 0.000 0.507 452 V N 4.431 124.233 119.914 -0.187 0.000 2.407 452 V HA 0.425 4.546 4.120 0.000 0.000 0.291 452 V C -0.607 175.399 176.094 -0.148 0.000 1.018 452 V CA -0.272 61.980 62.300 -0.080 0.000 0.842 452 V CB 0.942 32.747 31.823 -0.030 0.000 0.996 452 V HN 0.722 nan 8.190 nan 0.000 0.426 453 F N 4.033 123.993 119.950 0.018 0.000 2.425 453 F HA 0.748 5.275 4.527 0.000 0.000 0.331 453 F C 0.295 176.102 175.800 0.013 0.000 1.085 453 F CA -0.572 57.438 58.000 0.018 0.000 1.028 453 F CB 2.064 41.081 39.000 0.028 0.000 1.177 453 F HN 0.390 nan 8.300 nan 0.000 0.487 454 V N -0.008 120.038 119.914 0.220 0.000 2.823 454 V HA 0.573 4.693 4.120 0.000 0.000 0.312 454 V C -0.814 175.353 176.094 0.122 0.000 1.072 454 V CA -1.260 61.119 62.300 0.131 0.000 0.937 454 V CB 1.666 33.530 31.823 0.068 0.000 1.013 454 V HN 0.752 nan 8.190 nan 0.000 0.430 455 K N 3.383 123.829 120.400 0.076 0.000 2.172 455 K HA 0.708 5.029 4.320 0.000 0.000 0.276 455 K C -0.549 176.075 176.600 0.039 0.000 1.013 455 K CA -0.646 55.672 56.287 0.051 0.000 0.913 455 K CB 1.354 33.870 32.500 0.027 0.000 1.055 455 K HN 0.931 nan 8.250 nan 0.000 0.461 456 I N -0.261 120.330 120.570 0.035 0.000 3.067 456 I HA 0.508 4.679 4.170 0.000 0.000 0.312 456 I C 0.093 176.221 176.117 0.018 0.000 1.073 456 I CA -0.866 60.449 61.300 0.025 0.000 1.016 456 I CB 1.989 40.005 38.000 0.027 0.000 1.227 456 I HN 0.677 nan 8.210 nan 0.000 0.456 457 T N 0.000 114.562 114.554 0.013 0.000 3.816 457 T HA 0.000 4.350 4.350 0.000 0.000 0.228 457 T CA 0.000 62.106 62.100 0.009 0.000 1.349 457 T CB 0.000 68.872 68.868 0.007 0.000 0.612 457 T HN 0.000 nan 8.240 nan 0.000 0.658