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_B DATA FIRST_RESID 1 DATA SEQUENCE MKEALTFDDV LLVPQYSEVL PKDVKIDTRL TRQIRINIPL VSAAMDTVTE DATA SEQUENCE AALAKALARE GGIGIIHKNL TPDEQARQVS IVKXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXSV 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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 K N 2.163 122.555 120.400 -0.012 0.000 2.326 2 K HA 0.427 4.747 4.320 -0.000 0.000 0.275 2 K C -0.305 176.283 176.600 -0.021 0.000 1.018 2 K CA -0.054 56.224 56.287 -0.016 0.000 0.962 2 K CB 0.725 33.215 32.500 -0.016 0.000 0.953 2 K HN 0.738 nan 8.250 nan 0.000 0.475 3 E N 0.199 120.385 120.200 -0.023 0.000 2.301 3 E HA 0.547 4.897 4.350 -0.000 0.000 0.275 3 E C -0.711 175.865 176.600 -0.041 0.000 1.030 3 E CA -0.417 55.965 56.400 -0.029 0.000 0.852 3 E CB 1.359 31.043 29.700 -0.026 0.000 1.060 3 E HN 0.782 nan 8.360 nan 0.000 0.401 4 A N 4.385 127.175 122.820 -0.050 0.000 2.374 4 A HA 0.645 4.965 4.320 -0.000 0.000 0.317 4 A C -1.112 176.422 177.584 -0.085 0.000 1.094 4 A CA -0.687 51.308 52.037 -0.069 0.000 0.765 4 A CB 0.868 19.826 19.000 -0.071 0.000 1.268 4 A HN 0.590 nan 8.150 nan 0.000 0.438 5 L N 1.475 122.630 121.223 -0.114 0.000 2.346 5 L HA 0.617 4.957 4.340 -0.000 0.000 0.274 5 L C 0.722 177.479 176.870 -0.188 0.000 1.007 5 L CA -0.709 54.054 54.840 -0.128 0.000 0.818 5 L CB 2.251 44.229 42.059 -0.134 0.000 1.284 5 L HN 0.946 nan 8.230 nan 0.000 0.424 6 T N -2.647 111.805 114.554 -0.169 0.000 2.897 6 T HA 0.378 4.728 4.350 -0.000 0.000 0.278 6 T C 1.074 175.671 174.700 -0.172 0.000 0.981 6 T CA -0.483 61.464 62.100 -0.255 0.000 0.973 6 T CB 0.776 69.549 68.868 -0.157 0.000 1.092 6 T HN 0.253 nan 8.240 nan 0.000 0.543 7 F N 0.733 120.663 119.950 -0.033 0.000 2.161 7 F HA -0.001 4.526 4.527 -0.000 0.000 0.300 7 F C 2.175 177.989 175.800 0.022 0.000 1.089 7 F CA 1.117 59.114 58.000 -0.005 0.000 1.282 7 F CB -1.083 37.931 39.000 0.023 0.000 1.010 7 F HN 0.506 nan 8.300 nan 0.000 0.485 8 D N -0.257 120.253 120.400 0.183 0.000 2.264 8 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 8 D C 1.647 177.992 176.300 0.075 0.000 0.966 8 D CA 0.900 54.975 54.000 0.125 0.000 0.864 8 D CB -0.403 40.456 40.800 0.098 0.000 0.933 8 D HN 0.272 nan 8.370 nan 0.000 0.499 9 D N 0.038 120.466 120.400 0.046 0.000 2.348 9 D HA -0.038 4.602 4.640 -0.000 0.000 0.216 9 D C 0.853 177.178 176.300 0.041 0.000 0.970 9 D CA 0.397 54.410 54.000 0.022 0.000 0.889 9 D CB 0.749 41.538 40.800 -0.018 0.000 0.912 9 D HN 0.169 nan 8.370 nan 0.000 0.524 10 V N -2.488 117.476 119.914 0.082 0.000 3.130 10 V HA 0.676 4.796 4.120 -0.000 0.000 0.310 10 V C -0.845 175.364 176.094 0.191 0.000 1.158 10 V CA -1.051 61.330 62.300 0.136 0.000 1.029 10 V CB 2.784 34.680 31.823 0.122 0.000 1.057 10 V HN -0.185 nan 8.190 nan 0.000 0.436 11 L N 1.481 122.837 121.223 0.221 0.000 2.434 11 L HA 0.587 4.927 4.340 -0.000 0.000 0.260 11 L C -0.988 175.953 176.870 0.118 0.000 0.983 11 L CA -0.670 54.256 54.840 0.143 0.000 0.820 11 L CB 2.388 44.471 42.059 0.040 0.000 1.361 11 L HN 0.582 nan 8.230 nan 0.000 0.410 12 L N 2.198 123.390 121.223 -0.052 0.000 2.331 12 L HA 0.342 4.682 4.340 -0.000 0.000 0.278 12 L C -0.228 176.549 176.870 -0.156 0.000 1.106 12 L CA -0.573 54.119 54.840 -0.246 0.000 0.824 12 L CB 1.485 43.345 42.059 -0.331 0.000 1.142 12 L HN 0.245 nan 8.230 nan 0.000 0.443 13 V N 5.223 125.053 119.914 -0.140 0.000 2.555 13 V HA 0.172 4.292 4.120 -0.000 0.000 0.286 13 V C -1.707 174.345 176.094 -0.069 0.000 1.044 13 V CA -1.369 60.883 62.300 -0.080 0.000 1.026 13 V CB 0.715 32.510 31.823 -0.047 0.000 0.981 13 V HN 0.646 nan 8.190 nan 0.000 0.480 14 P HA 0.217 nan 4.420 nan 0.000 0.271 14 P C -0.803 176.518 177.300 0.036 0.000 1.218 14 P CA -0.159 62.958 63.100 0.028 0.000 0.780 14 P CB 0.857 32.607 31.700 0.082 0.000 0.901 15 Q N 0.169 119.997 119.800 0.047 0.000 2.587 15 Q HA 0.284 4.624 4.340 -0.000 0.000 0.293 15 Q C -0.898 175.142 176.000 0.068 0.000 1.083 15 Q CA -0.983 54.855 55.803 0.058 0.000 0.792 15 Q CB 1.386 30.150 28.738 0.043 0.000 1.484 15 Q HN 0.379 nan 8.270 nan 0.000 0.446 16 Y N 1.032 121.334 120.300 0.003 0.000 2.805 16 Y HA 0.034 4.584 4.550 -0.000 0.000 0.331 16 Y C -0.480 175.416 175.900 -0.007 0.000 1.241 16 Y CA 0.911 59.010 58.100 -0.001 0.000 1.546 16 Y CB 0.507 38.964 38.460 -0.004 0.000 1.248 16 Y HN 0.377 nan 8.280 nan 0.000 0.559 17 S N 5.048 120.247 115.700 -0.834 0.000 2.532 17 S HA 0.333 4.803 4.470 -0.000 0.000 0.299 17 S C -0.247 173.905 174.600 -0.747 0.000 1.105 17 S CA -0.561 57.297 58.200 -0.570 0.000 1.018 17 S CB 0.703 63.711 63.200 -0.320 0.000 1.021 17 S HN 0.812 nan 8.310 nan 0.000 0.483 18 E N 2.903 122.870 120.200 -0.388 0.000 2.624 18 E HA 0.302 4.652 4.350 -0.000 0.000 0.210 18 E C -0.225 176.304 176.600 -0.119 0.000 0.997 18 E CA -0.309 55.969 56.400 -0.203 0.000 0.999 18 E CB 0.905 30.592 29.700 -0.021 0.000 1.040 18 E HN 0.255 nan 8.360 nan 0.000 0.469 19 V N 1.996 121.831 119.914 -0.132 0.000 2.604 19 V HA 0.385 4.505 4.120 -0.000 0.000 0.305 19 V C -0.815 175.213 176.094 -0.110 0.000 1.043 19 V CA -0.879 61.366 62.300 -0.092 0.000 0.888 19 V CB 1.651 33.434 31.823 -0.065 0.000 0.995 19 V HN 0.233 nan 8.190 nan 0.000 0.429 20 L N 7.464 128.632 121.223 -0.091 0.000 2.375 20 L HA 0.433 4.773 4.340 -0.000 0.000 0.271 20 L C -1.456 175.363 176.870 -0.085 0.000 1.107 20 L CA -1.680 53.101 54.840 -0.098 0.000 0.806 20 L CB 0.815 42.827 42.059 -0.080 0.000 1.146 20 L HN 0.415 nan 8.230 nan 0.000 0.447 21 P HA -0.251 nan 4.420 nan 0.000 0.218 21 P C 1.292 178.557 177.300 -0.059 0.000 1.154 21 P CA 1.611 64.664 63.100 -0.078 0.000 0.872 21 P CB 0.039 31.688 31.700 -0.084 0.000 0.790 22 K N -1.073 119.294 120.400 -0.054 0.000 2.281 22 K HA -0.152 4.168 4.320 -0.000 0.000 0.203 22 K C 0.985 177.566 176.600 -0.032 0.000 1.046 22 K CA 1.756 58.020 56.287 -0.039 0.000 0.938 22 K CB -0.573 31.908 32.500 -0.031 0.000 0.737 22 K HN 0.116 nan 8.250 nan 0.000 0.458 23 D N 1.582 121.961 120.400 -0.036 0.000 2.360 23 D HA 0.003 4.643 4.640 -0.000 0.000 0.210 23 D C 0.608 176.892 176.300 -0.026 0.000 1.047 23 D CA 0.271 54.254 54.000 -0.028 0.000 0.854 23 D CB 0.536 41.318 40.800 -0.031 0.000 0.936 23 D HN 0.220 nan 8.370 nan 0.000 0.514 24 V N -0.101 119.795 119.914 -0.031 0.000 2.843 24 V HA 0.182 4.302 4.120 -0.000 0.000 0.305 24 V C 0.129 176.213 176.094 -0.018 0.000 1.065 24 V CA -0.426 61.858 62.300 -0.026 0.000 1.116 24 V CB 0.942 32.747 31.823 -0.030 0.000 0.968 24 V HN -0.220 nan 8.190 nan 0.000 0.487 25 K N 5.254 125.647 120.400 -0.012 0.000 2.211 25 K HA 0.479 4.799 4.320 -0.000 0.000 0.275 25 K C 0.305 176.902 176.600 -0.005 0.000 1.024 25 K CA -0.237 56.046 56.287 -0.006 0.000 0.887 25 K CB 1.589 34.088 32.500 -0.002 0.000 1.084 25 K HN 0.915 nan 8.250 nan 0.000 0.463 26 I N -1.703 118.865 120.570 -0.003 0.000 4.081 26 I HA 0.096 4.266 4.170 -0.000 0.000 0.333 26 I C 0.303 176.424 176.117 0.006 0.000 1.413 26 I CA -0.579 60.721 61.300 -0.000 0.000 1.110 26 I CB 0.279 38.276 38.000 -0.005 0.000 1.082 26 I HN 0.376 nan 8.210 nan 0.000 0.402 27 D N 1.888 122.293 120.400 0.007 0.000 2.400 27 D HA 0.113 4.753 4.640 -0.000 0.000 0.238 27 D C -0.115 176.192 176.300 0.011 0.000 1.157 27 D CA 0.480 54.486 54.000 0.010 0.000 0.889 27 D CB 1.861 42.667 40.800 0.010 0.000 1.199 27 D HN 0.142 nan 8.370 nan 0.000 0.436 28 T N -0.277 114.285 114.554 0.014 0.000 2.769 28 T HA 0.321 4.671 4.350 -0.000 0.000 0.306 28 T C -1.143 173.567 174.700 0.016 0.000 1.400 28 T CA -0.824 61.285 62.100 0.016 0.000 1.007 28 T CB 1.274 70.153 68.868 0.018 0.000 1.392 28 T HN 0.387 nan 8.240 nan 0.000 0.500 29 R N 1.955 122.466 120.500 0.018 0.000 2.308 29 R HA 0.398 4.738 4.340 -0.000 0.000 0.305 29 R C 0.621 176.932 176.300 0.019 0.000 1.053 29 R CA -0.509 55.602 56.100 0.018 0.000 0.957 29 R CB 1.114 31.427 30.300 0.020 0.000 1.022 29 R HN 0.405 nan 8.270 nan 0.000 0.461 30 L N 2.199 123.432 121.223 0.017 0.000 2.071 30 L HA 0.023 4.363 4.340 -0.000 0.000 0.201 30 L C 0.897 177.776 176.870 0.016 0.000 1.076 30 L CA 1.727 56.577 54.840 0.017 0.000 0.755 30 L CB 0.064 42.131 42.059 0.012 0.000 0.915 30 L HN 0.835 nan 8.230 nan 0.000 0.445 31 T N -3.706 110.856 114.554 0.013 0.000 2.807 31 T HA 0.289 4.639 4.350 -0.000 0.000 0.277 31 T C 0.989 175.699 174.700 0.016 0.000 1.006 31 T CA -0.210 61.898 62.100 0.013 0.000 1.006 31 T CB 1.063 69.936 68.868 0.008 0.000 1.274 31 T HN 0.355 nan 8.240 nan 0.000 0.569 32 R N 0.113 120.623 120.500 0.017 0.000 2.193 32 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 32 R C 1.323 177.634 176.300 0.018 0.000 1.110 32 R CA 1.351 57.464 56.100 0.021 0.000 0.988 32 R CB -0.563 29.752 30.300 0.025 0.000 0.871 32 R HN 0.589 nan 8.270 nan 0.000 0.458 33 Q N 0.274 120.083 119.800 0.015 0.000 2.246 33 Q HA 0.396 4.736 4.340 -0.000 0.000 0.222 33 Q C -0.182 175.824 176.000 0.010 0.000 0.851 33 Q CA 0.173 55.984 55.803 0.013 0.000 0.945 33 Q CB 1.065 29.811 28.738 0.012 0.000 1.122 33 Q HN 0.269 nan 8.270 nan 0.000 0.508 34 I N 1.558 122.133 120.570 0.010 0.000 2.378 34 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 34 I C -0.315 175.807 176.117 0.009 0.000 0.992 34 I CA -0.780 60.524 61.300 0.007 0.000 1.154 34 I CB 1.514 39.516 38.000 0.004 0.000 1.315 34 I HN -0.060 nan 8.210 nan 0.000 0.448 35 R N 6.627 127.132 120.500 0.009 0.000 2.604 35 R HA 0.740 5.080 4.340 -0.000 0.000 0.287 35 R C -0.680 175.625 176.300 0.009 0.000 0.970 35 R CA -0.786 55.320 56.100 0.010 0.000 0.946 35 R CB 2.171 32.477 30.300 0.010 0.000 1.127 35 R HN 0.601 nan 8.270 nan 0.000 0.473 36 I N -1.311 119.265 120.570 0.011 0.000 2.957 36 I HA 0.413 4.583 4.170 -0.000 0.000 0.310 36 I C 0.177 176.301 176.117 0.013 0.000 1.063 36 I CA -1.127 60.179 61.300 0.010 0.000 1.033 36 I CB 1.933 39.940 38.000 0.011 0.000 1.230 36 I HN 0.341 nan 8.210 nan 0.000 0.447 37 N N 2.074 120.782 118.700 0.013 0.000 2.392 37 N HA 0.252 4.992 4.740 -0.000 0.000 0.177 37 N C 0.010 175.531 175.510 0.018 0.000 1.066 37 N CA 0.606 53.665 53.050 0.015 0.000 0.895 37 N CB 0.454 38.951 38.487 0.017 0.000 0.988 37 N HN 0.704 nan 8.380 nan 0.000 0.457 38 I N -3.471 117.112 120.570 0.021 0.000 2.865 38 I HA 0.486 4.656 4.170 -0.000 0.000 0.302 38 I C -2.759 173.376 176.117 0.030 0.000 1.140 38 I CA -2.486 58.829 61.300 0.025 0.000 1.021 38 I CB 3.033 41.054 38.000 0.035 0.000 1.233 38 I HN -0.344 nan 8.210 nan 0.000 0.427 39 P HA 0.341 nan 4.420 nan 0.000 0.228 39 P C -0.901 176.424 177.300 0.041 0.000 1.764 39 P CA 0.166 63.283 63.100 0.028 0.000 0.929 39 P CB -0.192 31.518 31.700 0.017 0.000 1.675 40 L N -0.091 121.170 121.223 0.064 0.000 2.325 40 L HA 0.487 4.827 4.340 -0.000 0.000 0.281 40 L C -0.267 176.672 176.870 0.114 0.000 1.004 40 L CA -1.047 53.858 54.840 0.109 0.000 0.823 40 L CB 2.397 44.564 42.059 0.180 0.000 1.236 40 L HN -0.266 nan 8.230 nan 0.000 0.415 41 V N 1.425 121.412 119.914 0.122 0.000 2.495 41 V HA 0.388 4.508 4.120 -0.000 0.000 0.298 41 V C 0.277 176.471 176.094 0.167 0.000 1.031 41 V CA -0.649 61.711 62.300 0.100 0.000 0.871 41 V CB 1.901 33.763 31.823 0.065 0.000 0.988 41 V HN 0.882 nan 8.190 nan 0.000 0.432 42 S N 3.717 119.490 115.700 0.122 0.000 2.562 42 S HA 0.739 5.209 4.470 -0.000 0.000 0.275 42 S C 0.271 174.943 174.600 0.121 0.000 1.281 42 S CA -0.189 58.120 58.200 0.182 0.000 1.045 42 S CB 1.454 64.632 63.200 -0.037 0.000 0.962 42 S HN 1.406 nan 8.310 nan 0.000 0.503 43 A N 2.126 125.032 122.820 0.144 0.000 2.531 43 A HA 0.514 4.834 4.320 -0.000 0.000 0.236 43 A C 0.946 178.572 177.584 0.071 0.000 1.062 43 A CA -0.040 52.047 52.037 0.085 0.000 0.760 43 A CB -0.541 18.498 19.000 0.065 0.000 0.995 43 A HN 1.705 nan 8.150 nan 0.000 0.501 44 A N 3.311 126.168 122.820 0.063 0.000 3.077 44 A HA 0.504 4.824 4.320 -0.000 0.000 0.255 44 A C 0.301 177.941 177.584 0.093 0.000 1.728 44 A CA 0.073 52.161 52.037 0.086 0.000 1.383 44 A CB -0.867 18.173 19.000 0.067 0.000 1.097 44 A HN 0.782 nan 8.150 nan 0.000 0.634 45 M N 0.361 119.996 119.600 0.057 0.000 2.465 45 M HA 0.243 4.723 4.480 -0.000 0.000 0.316 45 M C 0.363 176.559 176.300 -0.172 0.000 1.121 45 M CA -0.667 54.612 55.300 -0.035 0.000 0.934 45 M CB 2.097 34.673 32.600 -0.040 0.000 1.692 45 M HN 0.532 nan 8.290 nan 0.000 0.444 46 D N -0.931 119.216 120.400 -0.422 0.000 2.371 46 D HA -0.102 4.538 4.640 -0.000 0.000 0.221 46 D C 1.232 177.329 176.300 -0.339 0.000 0.986 46 D CA 0.982 54.444 54.000 -0.896 0.000 0.899 46 D CB -0.411 39.857 40.800 -0.886 0.000 0.902 46 D HN 0.685 nan 8.370 nan 0.000 0.530 47 T N -3.305 111.143 114.554 -0.176 0.000 3.086 47 T HA 0.249 4.599 4.350 -0.000 0.000 0.250 47 T C 1.468 176.152 174.700 -0.026 0.000 1.074 47 T CA -0.029 62.027 62.100 -0.073 0.000 0.988 47 T CB 0.279 69.060 68.868 -0.145 0.000 0.988 47 T HN 0.070 nan 8.240 nan 0.000 0.530 48 V N 0.396 120.298 119.914 -0.020 0.000 2.950 48 V HA 0.270 4.390 4.120 -0.000 0.000 0.231 48 V C 0.618 176.742 176.094 0.050 0.000 1.205 48 V CA 0.373 62.697 62.300 0.040 0.000 1.239 48 V CB 0.470 32.331 31.823 0.063 0.000 1.050 48 V HN 0.395 nan 8.190 nan 0.000 0.498 49 T N 2.183 116.786 114.554 0.082 0.000 2.864 49 T HA 0.570 4.920 4.350 -0.000 0.000 0.310 49 T C -0.528 174.267 174.700 0.159 0.000 1.040 49 T CA -0.287 61.861 62.100 0.080 0.000 0.977 49 T CB 1.530 70.425 68.868 0.046 0.000 0.976 49 T HN 0.344 nan 8.240 nan 0.000 0.459 50 E N 0.914 121.170 120.200 0.092 0.000 2.493 50 E HA 0.692 5.042 4.350 -0.000 0.000 0.243 50 E C 1.387 177.984 176.600 -0.004 0.000 0.875 50 E CA -1.113 55.316 56.400 0.049 0.000 0.872 50 E CB 0.966 30.714 29.700 0.079 0.000 1.476 50 E HN 0.407 nan 8.360 nan 0.000 0.394 51 A N 0.684 123.493 122.820 -0.018 0.000 1.892 51 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 51 A C 2.157 179.719 177.584 -0.036 0.000 1.188 51 A CA 2.543 54.561 52.037 -0.032 0.000 0.631 51 A CB -1.173 17.810 19.000 -0.028 0.000 0.822 51 A HN 0.585 nan 8.150 nan 0.000 0.447 52 A N -0.607 122.200 122.820 -0.022 0.000 1.883 52 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 52 A C 2.273 179.825 177.584 -0.054 0.000 1.186 52 A CA 1.729 53.750 52.037 -0.027 0.000 0.624 52 A CB -0.665 18.333 19.000 -0.003 0.000 0.822 52 A HN 0.688 nan 8.150 nan 0.000 0.444 53 L N -0.946 120.241 121.223 -0.060 0.000 2.109 53 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 53 L C 2.794 179.566 176.870 -0.163 0.000 1.086 53 L CA 1.424 56.192 54.840 -0.121 0.000 0.760 53 L CB -0.358 41.629 42.059 -0.119 0.000 0.910 53 L HN 0.375 nan 8.230 nan 0.000 0.437 54 A N -0.096 122.654 122.820 -0.115 0.000 1.908 54 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 54 A C 2.384 179.900 177.584 -0.113 0.000 1.181 54 A CA 2.238 54.208 52.037 -0.111 0.000 0.627 54 A CB -0.564 18.392 19.000 -0.073 0.000 0.818 54 A HN 0.473 nan 8.150 nan 0.000 0.445 55 K N -0.624 119.716 120.400 -0.100 0.000 2.025 55 K HA 0.001 4.321 4.320 -0.000 0.000 0.207 55 K C 2.187 178.704 176.600 -0.139 0.000 1.049 55 K CA 1.055 57.281 56.287 -0.103 0.000 0.933 55 K CB -0.318 32.133 32.500 -0.082 0.000 0.714 55 K HN 0.364 nan 8.250 nan 0.000 0.438 56 A N 0.973 123.709 122.820 -0.140 0.000 1.978 56 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 56 A C 1.972 179.457 177.584 -0.166 0.000 1.170 56 A CA 1.330 53.275 52.037 -0.153 0.000 0.636 56 A CB -0.455 18.472 19.000 -0.122 0.000 0.810 56 A HN 0.372 nan 8.150 nan 0.000 0.448 57 L N -0.864 120.245 121.223 -0.190 0.000 2.127 57 L HA 0.226 4.566 4.340 -0.000 0.000 0.203 57 L C 2.625 179.426 176.870 -0.115 0.000 1.080 57 L CA 1.768 56.496 54.840 -0.186 0.000 0.768 57 L CB -0.890 40.989 42.059 -0.299 0.000 0.924 57 L HN 0.297 nan 8.230 nan 0.000 0.444 58 A N -0.187 122.566 122.820 -0.112 0.000 1.917 58 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 58 A C 2.442 179.976 177.584 -0.083 0.000 1.182 58 A CA 1.990 53.978 52.037 -0.081 0.000 0.633 58 A CB -0.590 18.364 19.000 -0.077 0.000 0.819 58 A HN 0.482 nan 8.150 nan 0.000 0.448 59 R N -0.722 119.695 120.500 -0.138 0.000 2.148 59 R HA -0.062 4.278 4.340 -0.000 0.000 0.227 59 R C 1.357 177.609 176.300 -0.080 0.000 1.103 59 R CA 1.195 57.177 56.100 -0.196 0.000 0.983 59 R CB -0.034 29.967 30.300 -0.499 0.000 0.874 59 R HN 0.438 nan 8.270 nan 0.000 0.451 60 E N -1.155 119.017 120.200 -0.047 0.000 2.478 60 E HA 0.076 4.426 4.350 -0.000 0.000 0.194 60 E C 1.033 177.648 176.600 0.025 0.000 1.045 60 E CA 0.722 57.136 56.400 0.024 0.000 0.868 60 E CB 1.031 30.752 29.700 0.034 0.000 0.885 60 E HN 0.511 nan 8.360 nan 0.000 0.505 61 G N 0.342 109.143 108.800 0.002 0.000 2.184 61 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.206 61 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.206 61 G C 0.671 175.575 174.900 0.007 0.000 0.995 61 G CA -0.069 45.037 45.100 0.009 0.000 0.651 61 G HN 0.528 nan 8.290 nan 0.000 0.511 62 G N -0.798 108.002 108.800 -0.000 0.000 2.543 62 G HA2 0.722 4.682 3.960 -0.000 0.000 0.267 62 G HA3 0.722 4.682 3.960 -0.000 0.000 0.267 62 G C -0.451 174.438 174.900 -0.019 0.000 1.406 62 G CA -0.275 44.827 45.100 0.005 0.000 1.048 62 G HN 0.986 nan 8.290 nan 0.000 0.548 63 I N -0.719 119.839 120.570 -0.020 0.000 2.692 63 I HA 0.543 4.713 4.170 -0.000 0.000 0.293 63 I C 0.006 176.098 176.117 -0.042 0.000 1.200 63 I CA -0.796 60.484 61.300 -0.033 0.000 1.036 63 I CB 1.940 39.930 38.000 -0.016 0.000 1.258 63 I HN 0.690 nan 8.210 nan 0.000 0.421 64 G N 7.294 116.055 108.800 -0.064 0.000 2.389 64 G HA2 0.569 4.529 3.960 -0.000 0.000 0.317 64 G HA3 0.569 4.529 3.960 -0.000 0.000 0.317 64 G C -0.756 174.124 174.900 -0.033 0.000 1.137 64 G CA -0.451 44.611 45.100 -0.065 0.000 0.870 64 G HN 0.369 nan 8.290 nan 0.000 0.496 65 I N 3.330 123.894 120.570 -0.010 0.000 2.328 65 I HA 0.212 4.382 4.170 -0.000 0.000 0.287 65 I C 0.181 176.303 176.117 0.008 0.000 1.012 65 I CA -1.259 60.040 61.300 -0.002 0.000 1.195 65 I CB 1.092 39.101 38.000 0.014 0.000 1.350 65 I HN 0.205 nan 8.210 nan 0.000 0.464 66 I N 6.302 126.861 120.570 -0.019 0.000 2.683 66 I HA -0.038 4.132 4.170 -0.000 0.000 0.286 66 I C 0.991 177.090 176.117 -0.030 0.000 1.175 66 I CA -0.014 61.262 61.300 -0.040 0.000 1.429 66 I CB -0.354 37.589 38.000 -0.096 0.000 1.371 66 I HN 0.641 nan 8.210 nan 0.000 0.569 67 H N 5.650 124.715 119.070 -0.008 0.000 2.757 67 H HA 0.182 4.738 4.556 0.000 0.000 0.370 67 H C 0.539 175.864 175.328 -0.004 0.000 1.172 67 H CA -0.534 55.512 56.048 -0.003 0.000 1.426 67 H CB 0.478 30.241 29.762 0.002 0.000 1.438 67 H HN 0.571 nan 8.280 nan 0.000 0.612 68 K N 0.641 121.100 120.400 0.098 0.000 2.397 68 K HA 0.157 4.477 4.320 -0.000 0.000 0.202 68 K C -0.297 176.356 176.600 0.090 0.000 1.022 68 K CA -0.348 55.954 56.287 0.025 0.000 1.141 68 K CB 0.183 32.696 32.500 0.022 0.000 0.857 68 K HN 0.360 nan 8.250 nan 0.000 0.514 69 N N 1.831 120.705 118.700 0.290 0.000 2.906 69 N HA 0.168 4.908 4.740 -0.000 0.000 0.282 69 N C -1.006 174.615 175.510 0.186 0.000 1.293 69 N CA 0.354 53.548 53.050 0.240 0.000 1.059 69 N CB -0.095 38.529 38.487 0.228 0.000 1.388 69 N HN 0.305 nan 8.380 nan 0.000 0.533 70 L N -0.872 120.378 121.223 0.046 0.000 2.415 70 L HA 0.370 4.710 4.340 -0.000 0.000 0.256 70 L C 0.455 177.316 176.870 -0.015 0.000 1.010 70 L CA -1.087 53.748 54.840 -0.008 0.000 0.826 70 L CB 1.916 43.899 42.059 -0.127 0.000 1.405 70 L HN 0.014 nan 8.230 nan 0.000 0.410 71 T N -2.390 112.158 114.554 -0.011 0.000 2.903 71 T HA 0.091 4.441 4.350 -0.000 0.000 0.314 71 T C -1.990 172.694 174.700 -0.026 0.000 1.078 71 T CA -1.015 61.078 62.100 -0.011 0.000 1.114 71 T CB 0.537 69.401 68.868 -0.007 0.000 0.987 71 T HN 0.365 nan 8.240 nan 0.000 0.548 72 P HA -0.126 nan 4.420 nan 0.000 0.216 72 P C 1.200 178.482 177.300 -0.031 0.000 1.154 72 P CA 1.136 64.220 63.100 -0.027 0.000 0.865 72 P CB 0.021 31.711 31.700 -0.017 0.000 0.789 73 D N -0.910 119.477 120.400 -0.023 0.000 2.097 73 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 73 D C 1.975 178.257 176.300 -0.030 0.000 0.989 73 D CA 1.186 55.172 54.000 -0.022 0.000 0.827 73 D CB -0.541 40.251 40.800 -0.014 0.000 0.966 73 D HN 0.143 nan 8.370 nan 0.000 0.456 74 E N 0.999 121.180 120.200 -0.032 0.000 2.110 74 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 74 E C 1.951 178.513 176.600 -0.065 0.000 0.988 74 E CA 1.017 57.393 56.400 -0.040 0.000 0.804 74 E CB -0.199 29.481 29.700 -0.032 0.000 0.745 74 E HN 0.255 nan 8.360 nan 0.000 0.458 75 Q N -0.749 119.002 119.800 -0.081 0.000 2.124 75 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 75 Q C 1.970 177.920 176.000 -0.082 0.000 0.977 75 Q CA 1.426 57.163 55.803 -0.110 0.000 0.850 75 Q CB -0.176 28.493 28.738 -0.114 0.000 0.901 75 Q HN 0.360 nan 8.270 nan 0.000 0.429 76 A N 0.754 123.537 122.820 -0.061 0.000 1.898 76 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 76 A C 2.049 179.607 177.584 -0.044 0.000 1.181 76 A CA 1.215 53.221 52.037 -0.051 0.000 0.620 76 A CB -0.481 18.495 19.000 -0.041 0.000 0.819 76 A HN 0.291 nan 8.150 nan 0.000 0.442 77 R N -0.837 119.639 120.500 -0.040 0.000 2.091 77 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 77 R C 2.398 178.675 176.300 -0.037 0.000 1.136 77 R CA 1.542 57.622 56.100 -0.033 0.000 0.959 77 R CB -0.190 30.094 30.300 -0.027 0.000 0.856 77 R HN 0.530 nan 8.270 nan 0.000 0.437 78 Q N -0.102 119.668 119.800 -0.050 0.000 2.061 78 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 78 Q C 2.227 178.197 176.000 -0.051 0.000 0.984 78 Q CA 1.399 57.170 55.803 -0.054 0.000 0.846 78 Q CB -0.415 28.274 28.738 -0.080 0.000 0.902 78 Q HN 0.231 nan 8.270 nan 0.000 0.421 79 V N 0.929 120.810 119.914 -0.055 0.000 2.343 79 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 79 V C 2.364 178.434 176.094 -0.040 0.000 1.051 79 V CA 1.903 64.173 62.300 -0.050 0.000 1.036 79 V CB -0.634 31.156 31.823 -0.055 0.000 0.654 79 V HN 0.293 nan 8.190 nan 0.000 0.451 80 S N -0.136 115.542 115.700 -0.036 0.000 2.370 80 S HA -0.147 4.323 4.470 -0.000 0.000 0.226 80 S C 1.865 176.449 174.600 -0.025 0.000 1.033 80 S CA 1.696 59.879 58.200 -0.028 0.000 1.011 80 S CB -0.369 62.816 63.200 -0.024 0.000 0.852 80 S HN 0.515 nan 8.310 nan 0.000 0.457 81 I N 1.177 121.731 120.570 -0.027 0.000 2.286 81 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 81 I C 2.062 178.163 176.117 -0.027 0.000 1.115 81 I CA 0.873 62.159 61.300 -0.024 0.000 1.392 81 I CB -0.359 37.627 38.000 -0.023 0.000 1.065 81 I HN 0.154 nan 8.210 nan 0.000 0.418 82 V N -0.006 119.887 119.914 -0.034 0.000 2.427 82 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 82 V C 1.468 177.542 176.094 -0.034 0.000 1.051 82 V CA 1.324 63.601 62.300 -0.039 0.000 1.048 82 V CB -0.759 31.036 31.823 -0.046 0.000 0.666 82 V HN 0.232 nan 8.190 nan 0.000 0.456 200 V N 3.252 123.157 119.914 -0.014 0.000 2.548 200 V HA -0.011 4.109 4.120 -0.000 0.000 0.249 200 V C 3.069 179.149 176.094 -0.024 0.000 1.055 200 V CA 1.877 64.182 62.300 0.008 0.000 1.065 200 V CB -1.029 30.809 31.823 0.025 0.000 0.681 200 V HN 1.017 nan 8.190 nan 0.000 0.462 201 I N -0.103 120.445 120.570 -0.036 0.000 2.462 201 I HA -0.303 3.867 4.170 -0.000 0.000 0.259 201 I C 2.268 178.334 176.117 -0.084 0.000 1.156 201 I CA 2.678 63.953 61.300 -0.042 0.000 1.417 201 I CB -1.072 36.907 38.000 -0.036 0.000 1.088 201 I HN 0.521 nan 8.210 nan 0.000 0.442 202 E N -0.967 119.122 120.200 -0.184 0.000 2.427 202 E HA -0.075 4.275 4.350 -0.000 0.000 0.196 202 E C 0.403 176.744 176.600 -0.431 0.000 1.028 202 E CA 0.413 56.622 56.400 -0.318 0.000 0.864 202 E CB -0.004 29.439 29.700 -0.428 0.000 0.813 202 E HN 0.922 nan 8.360 nan 0.000 0.514 203 H N -0.446 118.628 119.070 0.007 0.000 2.317 203 H HA 0.151 4.707 4.556 -0.000 0.000 0.231 203 H C -1.930 173.403 175.328 0.008 0.000 1.442 203 H CA -1.803 54.250 56.048 0.008 0.000 1.336 203 H CB 0.747 30.512 29.762 0.004 0.000 1.533 203 H HN 0.217 nan 8.280 nan 0.000 0.522 204 P HA -0.028 nan 4.420 nan 0.000 0.233 204 P C 0.721 178.053 177.300 0.054 0.000 1.167 204 P CA 0.567 63.698 63.100 0.052 0.000 0.770 204 P CB 0.701 32.418 31.700 0.029 0.000 0.837 205 N N -0.055 118.685 118.700 0.067 0.000 2.236 205 N HA 0.130 4.870 4.740 -0.000 0.000 0.196 205 N C 0.562 176.096 175.510 0.040 0.000 1.114 205 N CA -0.069 53.010 53.050 0.049 0.000 0.859 205 N CB 0.079 38.595 38.487 0.049 0.000 0.982 205 N HN 0.069 nan 8.380 nan 0.000 0.493 206 A N 1.026 123.875 122.820 0.049 0.000 2.584 206 A HA 0.357 4.677 4.320 -0.000 0.000 0.239 206 A C 0.536 178.125 177.584 0.008 0.000 1.043 206 A CA -0.044 52.005 52.037 0.020 0.000 0.756 206 A CB 0.027 19.041 19.000 0.023 0.000 0.963 206 A HN 0.263 nan 8.150 nan 0.000 0.511 207 A N 4.086 126.902 122.820 -0.006 0.000 2.309 207 A HA 0.617 4.937 4.320 -0.000 0.000 0.290 207 A C 0.538 178.116 177.584 -0.010 0.000 1.206 207 A CA -0.387 51.647 52.037 -0.005 0.000 0.850 207 A CB 0.265 19.260 19.000 -0.008 0.000 1.118 207 A HN 0.874 nan 8.150 nan 0.000 0.523 208 R N 1.355 121.853 120.500 -0.004 0.000 2.795 208 R HA 0.420 4.760 4.340 -0.000 0.000 0.275 208 R C -0.945 175.353 176.300 -0.004 0.000 0.981 208 R CA -0.875 55.222 56.100 -0.005 0.000 0.917 208 R CB 1.661 31.961 30.300 -0.000 0.000 1.202 208 R HN 0.877 nan 8.270 nan 0.000 0.469 209 D N 0.061 120.458 120.400 -0.006 0.000 2.414 209 D HA -0.016 4.624 4.640 -0.000 0.000 0.259 209 D C 0.376 176.676 176.300 -0.000 0.000 1.269 209 D CA -0.313 53.685 54.000 -0.004 0.000 1.028 209 D CB 0.481 41.277 40.800 -0.007 0.000 1.093 209 D HN 0.488 nan 8.370 nan 0.000 0.545 210 E N -1.163 119.037 120.200 0.001 0.000 2.409 210 E HA -0.097 4.253 4.350 -0.000 0.000 0.198 210 E C 1.075 177.676 176.600 0.003 0.000 1.024 210 E CA 0.613 57.015 56.400 0.003 0.000 0.861 210 E CB 0.020 29.722 29.700 0.004 0.000 0.788 210 E HN 0.374 nan 8.360 nan 0.000 0.521 211 K N -0.738 119.662 120.400 0.001 0.000 2.358 211 K HA 0.106 4.426 4.320 -0.000 0.000 0.197 211 K C 0.905 177.505 176.600 0.001 0.000 1.025 211 K CA 0.472 56.760 56.287 0.001 0.000 1.104 211 K CB 1.180 33.680 32.500 0.000 0.000 0.855 211 K HN 0.183 nan 8.250 nan 0.000 0.531 212 G N 2.236 111.036 108.800 0.001 0.000 2.175 212 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 212 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 212 G C -0.130 174.769 174.900 -0.001 0.000 0.982 212 G CA -0.193 44.908 45.100 0.002 0.000 0.641 212 G HN 0.242 nan 8.290 nan 0.000 0.527 213 R N -0.233 120.264 120.500 -0.005 0.000 2.457 213 R HA 0.638 4.978 4.340 -0.000 0.000 0.284 213 R C 0.853 177.145 176.300 -0.014 0.000 1.024 213 R CA -0.842 55.252 56.100 -0.010 0.000 1.025 213 R CB 0.953 31.247 30.300 -0.011 0.000 1.063 213 R HN 0.213 nan 8.270 nan 0.000 0.493 214 L N 3.346 124.556 121.223 -0.022 0.000 2.525 214 L HA -0.010 4.330 4.340 -0.000 0.000 0.278 214 L C 0.346 177.198 176.870 -0.030 0.000 1.218 214 L CA 0.181 55.002 54.840 -0.031 0.000 0.878 214 L CB -0.044 41.987 42.059 -0.046 0.000 1.127 214 L HN 0.362 nan 8.230 nan 0.000 0.492 215 L N 3.963 125.169 121.223 -0.028 0.000 2.461 215 L HA 0.348 4.688 4.340 -0.000 0.000 0.272 215 L C 0.065 176.914 176.870 -0.035 0.000 1.197 215 L CA 0.219 55.043 54.840 -0.027 0.000 0.836 215 L CB 1.173 43.219 42.059 -0.021 0.000 1.105 215 L HN 0.393 nan 8.230 nan 0.000 0.477 216 V N 1.615 121.508 119.914 -0.034 0.000 3.048 216 V HA 0.835 4.955 4.120 -0.000 0.000 0.303 216 V C -0.261 175.811 176.094 -0.036 0.000 1.214 216 V CA -0.160 62.116 62.300 -0.039 0.000 0.984 216 V CB 2.236 34.032 31.823 -0.044 0.000 1.054 216 V HN 0.797 nan 8.190 nan 0.000 0.430 217 G N 2.661 111.441 108.800 -0.034 0.000 2.644 217 G HA2 0.964 4.924 3.960 -0.000 0.000 0.307 217 G HA3 0.964 4.924 3.960 -0.000 0.000 0.307 217 G C -0.859 174.019 174.900 -0.038 0.000 1.250 217 G CA -0.269 44.811 45.100 -0.033 0.000 0.996 217 G HN 1.629 nan 8.290 nan 0.000 0.489 218 A N -1.032 121.764 122.820 -0.040 0.000 2.549 218 A HA 0.857 5.177 4.320 -0.000 0.000 0.297 218 A C -0.218 177.347 177.584 -0.032 0.000 1.061 218 A CA -0.047 51.964 52.037 -0.043 0.000 0.690 218 A CB 1.450 20.413 19.000 -0.062 0.000 1.287 218 A HN 1.976 nan 8.150 nan 0.000 0.402 219 A N 0.726 123.533 122.820 -0.021 0.000 2.309 219 A HA 0.715 5.035 4.320 -0.000 0.000 0.298 219 A C 0.236 177.812 177.584 -0.013 0.000 1.165 219 A CA 0.143 52.176 52.037 -0.006 0.000 0.821 219 A CB 0.262 19.274 19.000 0.020 0.000 1.102 219 A HN 2.264 nan 8.150 nan 0.000 0.500 220 V N 0.224 120.132 119.914 -0.009 0.000 3.074 220 V HA 0.993 5.113 4.120 -0.000 0.000 0.314 220 V C 0.422 176.518 176.094 0.004 0.000 1.117 220 V CA 0.087 62.382 62.300 -0.007 0.000 1.014 220 V CB 1.357 33.170 31.823 -0.017 0.000 1.057 220 V HN 1.224 nan 8.190 nan 0.000 0.438 221 G N 0.719 109.524 108.800 0.007 0.000 3.075 221 G HA2 0.541 4.501 3.960 -0.000 0.000 0.156 221 G HA3 0.541 4.501 3.960 -0.000 0.000 0.156 221 G C 0.498 175.404 174.900 0.009 0.000 1.403 221 G CA 0.336 45.443 45.100 0.012 0.000 1.033 221 G HN 1.726 nan 8.290 nan 0.000 0.589 222 T N -2.260 112.300 114.554 0.011 0.000 3.332 222 T HA 0.363 4.713 4.350 -0.000 0.000 0.304 222 T C 0.648 175.355 174.700 0.011 0.000 0.971 222 T CA 0.571 62.677 62.100 0.010 0.000 0.954 222 T CB -0.347 68.526 68.868 0.008 0.000 1.175 222 T HN 0.692 nan 8.240 nan 0.000 0.519 223 S N 1.403 117.110 115.700 0.011 0.000 2.681 223 S HA 0.501 4.971 4.470 -0.000 0.000 0.270 223 S C -1.634 172.973 174.600 0.011 0.000 1.209 223 S CA -1.112 57.094 58.200 0.011 0.000 0.988 223 S CB 0.845 64.052 63.200 0.012 0.000 1.006 223 S HN -0.042 nan 8.310 nan 0.000 0.558 224 P HA -0.039 nan 4.420 nan 0.000 0.217 224 P C 1.395 178.703 177.300 0.012 0.000 1.151 224 P CA 2.169 65.275 63.100 0.011 0.000 0.849 224 P CB -0.420 31.286 31.700 0.009 0.000 0.787 225 E N -0.970 119.237 120.200 0.011 0.000 2.511 225 E HA -0.031 4.319 4.350 -0.000 0.000 0.196 225 E C 1.684 178.291 176.600 0.010 0.000 1.066 225 E CA 1.050 57.456 56.400 0.010 0.000 0.871 225 E CB -1.823 27.881 29.700 0.007 0.000 0.863 225 E HN 0.261 nan 8.360 nan 0.000 0.520 226 T N 1.128 115.690 114.554 0.012 0.000 2.635 226 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 226 T C 2.028 176.739 174.700 0.018 0.000 1.040 226 T CA 1.712 63.818 62.100 0.011 0.000 1.156 226 T CB -0.211 68.664 68.868 0.013 0.000 0.863 226 T HN 0.382 nan 8.240 nan 0.000 0.430 227 M N 1.036 120.657 119.600 0.034 0.000 2.175 227 M HA 0.013 4.493 4.480 -0.000 0.000 0.264 227 M C 2.272 178.605 176.300 0.055 0.000 1.063 227 M CA 1.109 56.447 55.300 0.063 0.000 1.119 227 M CB -1.235 31.411 32.600 0.077 0.000 1.377 227 M HN 0.405 nan 8.290 nan 0.000 0.415 228 E N 0.474 120.694 120.200 0.034 0.000 2.049 228 E HA -0.247 4.103 4.350 -0.000 0.000 0.198 228 E C 2.259 178.862 176.600 0.006 0.000 1.007 228 E CA 1.504 57.918 56.400 0.023 0.000 0.809 228 E CB -0.009 29.699 29.700 0.014 0.000 0.749 228 E HN 0.409 nan 8.360 nan 0.000 0.450 229 R N -0.121 120.375 120.500 -0.006 0.000 2.083 229 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 229 R C 2.511 178.778 176.300 -0.055 0.000 1.137 229 R CA 1.607 57.691 56.100 -0.027 0.000 0.951 229 R CB -0.265 30.020 30.300 -0.026 0.000 0.851 229 R HN 0.141 nan 8.270 nan 0.000 0.434 230 V N 0.951 120.828 119.914 -0.063 0.000 2.295 230 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 230 V C 2.813 178.773 176.094 -0.224 0.000 1.049 230 V CA 2.477 64.684 62.300 -0.155 0.000 1.024 230 V CB -0.943 30.799 31.823 -0.136 0.000 0.648 230 V HN 0.637 nan 8.190 nan 0.000 0.447 231 E N 0.447 120.600 120.200 -0.078 0.000 2.049 231 E HA -0.342 4.008 4.350 -0.000 0.000 0.198 231 E C 2.113 178.690 176.600 -0.039 0.000 1.007 231 E CA 2.067 58.468 56.400 0.003 0.000 0.809 231 E CB -0.655 29.113 29.700 0.113 0.000 0.749 231 E HN 0.720 nan 8.360 nan 0.000 0.450 232 K N -0.454 119.925 120.400 -0.034 0.000 2.148 232 K HA 0.099 4.419 4.320 -0.000 0.000 0.204 232 K C 2.420 178.985 176.600 -0.057 0.000 1.050 232 K CA 1.110 57.377 56.287 -0.033 0.000 0.942 232 K CB -0.171 32.313 32.500 -0.026 0.000 0.724 232 K HN 0.313 nan 8.250 nan 0.000 0.446 233 L N 0.391 121.562 121.223 -0.086 0.000 2.056 233 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 233 L C 2.326 179.132 176.870 -0.107 0.000 1.078 233 L CA 0.783 55.566 54.840 -0.096 0.000 0.749 233 L CB -0.365 41.628 42.059 -0.110 0.000 0.901 233 L HN -0.024 nan 8.230 nan 0.000 0.433 234 V N -0.228 119.591 119.914 -0.157 0.000 2.295 234 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 234 V C 2.721 178.774 176.094 -0.068 0.000 1.049 234 V CA 1.809 64.015 62.300 -0.156 0.000 1.024 234 V CB -0.370 31.283 31.823 -0.284 0.000 0.648 234 V HN 0.319 nan 8.190 nan 0.000 0.447 235 K N -0.245 120.129 120.400 -0.043 0.000 2.148 235 K HA 0.038 4.358 4.320 -0.000 0.000 0.204 235 K C 2.179 178.766 176.600 -0.020 0.000 1.050 235 K CA 1.027 57.306 56.287 -0.014 0.000 0.942 235 K CB -0.929 31.571 32.500 0.001 0.000 0.724 235 K HN 0.680 nan 8.250 nan 0.000 0.446 236 A N -0.366 122.435 122.820 -0.033 0.000 2.209 236 A HA 0.314 4.634 4.320 -0.000 0.000 0.212 236 A C 1.739 179.304 177.584 -0.032 0.000 1.158 236 A CA 1.136 53.154 52.037 -0.032 0.000 0.742 236 A CB -0.626 18.350 19.000 -0.039 0.000 0.790 236 A HN 0.799 nan 8.150 nan 0.000 0.472 237 G N -1.713 107.066 108.800 -0.036 0.000 2.131 237 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.223 237 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.223 237 G C 0.269 175.146 174.900 -0.039 0.000 0.990 237 G CA 0.076 45.158 45.100 -0.031 0.000 0.671 237 G HN 1.015 nan 8.290 nan 0.000 0.521 238 V N 0.799 120.681 119.914 -0.053 0.000 2.720 238 V HA 0.120 4.240 4.120 -0.000 0.000 0.307 238 V C 1.396 177.459 176.094 -0.051 0.000 1.071 238 V CA 1.313 63.579 62.300 -0.057 0.000 1.199 238 V CB 0.756 32.534 31.823 -0.075 0.000 0.900 238 V HN 0.417 nan 8.190 nan 0.000 0.494 239 D N 3.535 123.911 120.400 -0.040 0.000 2.271 239 D HA 0.098 4.738 4.640 -0.000 0.000 0.206 239 D C 0.135 176.416 176.300 -0.030 0.000 0.967 239 D CA 0.993 54.975 54.000 -0.030 0.000 0.867 239 D CB 1.141 41.928 40.800 -0.022 0.000 0.960 239 D HN 0.345 nan 8.370 nan 0.000 0.509 240 V N 0.863 120.755 119.914 -0.037 0.000 2.969 240 V HA 0.345 4.465 4.120 -0.000 0.000 0.304 240 V C -1.731 174.338 176.094 -0.043 0.000 1.192 240 V CA -0.736 61.545 62.300 -0.033 0.000 0.962 240 V CB 2.567 34.379 31.823 -0.019 0.000 1.045 240 V HN -0.174 nan 8.190 nan 0.000 0.428 241 I N 5.604 126.148 120.570 -0.045 0.000 2.377 241 I HA 0.539 4.709 4.170 -0.000 0.000 0.293 241 I C -0.514 175.587 176.117 -0.026 0.000 0.987 241 I CA -0.712 60.561 61.300 -0.046 0.000 1.185 241 I CB 2.063 40.023 38.000 -0.067 0.000 1.341 241 I HN 0.403 nan 8.210 nan 0.000 0.455 242 V N 7.658 127.560 119.914 -0.019 0.000 2.328 242 V HA 0.331 4.451 4.120 -0.000 0.000 0.278 242 V C 0.276 176.367 176.094 -0.005 0.000 1.021 242 V CA -0.591 61.704 62.300 -0.007 0.000 0.838 242 V CB 1.059 32.882 31.823 0.001 0.000 0.999 242 V HN 0.454 nan 8.190 nan 0.000 0.447 243 I N 4.082 124.650 120.570 -0.004 0.000 2.483 243 I HA 0.092 4.262 4.170 -0.000 0.000 0.291 243 I C 0.212 176.334 176.117 0.007 0.000 1.112 243 I CA 0.375 61.675 61.300 0.000 0.000 1.350 243 I CB 0.108 38.107 38.000 -0.002 0.000 1.419 243 I HN 0.623 nan 8.210 nan 0.000 0.523 244 D N 6.258 126.666 120.400 0.012 0.000 2.485 244 D HA 0.272 4.912 4.640 -0.000 0.000 0.229 244 D C -0.145 176.170 176.300 0.024 0.000 1.101 244 D CA -0.287 53.725 54.000 0.019 0.000 0.906 244 D CB 0.615 41.429 40.800 0.023 0.000 1.019 244 D HN 0.589 nan 8.370 nan 0.000 0.516 245 T N -0.965 113.606 114.554 0.028 0.000 2.901 245 T HA 0.638 4.988 4.350 -0.000 0.000 0.293 245 T C 0.957 175.688 174.700 0.051 0.000 1.084 245 T CA -0.499 61.624 62.100 0.038 0.000 1.008 245 T CB 1.564 70.456 68.868 0.040 0.000 1.170 245 T HN 0.026 nan 8.240 nan 0.000 0.509 246 A N 0.112 122.970 122.820 0.063 0.000 2.067 246 A HA 0.164 4.484 4.320 -0.000 0.000 0.217 246 A C 0.948 178.614 177.584 0.137 0.000 1.156 246 A CA 0.949 53.029 52.037 0.071 0.000 0.683 246 A CB -0.745 18.282 19.000 0.045 0.000 0.808 246 A HN 0.918 nan 8.150 nan 0.000 0.455 247 H N -1.049 118.031 119.070 0.016 0.000 2.716 247 H HA 0.483 5.039 4.556 0.000 0.000 0.260 247 H C 1.065 176.417 175.328 0.040 0.000 1.280 247 H CA -0.698 55.366 56.048 0.027 0.000 1.506 247 H CB 0.266 30.038 29.762 0.016 0.000 1.514 247 H HN 0.042 nan 8.280 nan 0.000 0.502 248 G N 1.002 109.805 108.800 0.006 0.000 2.572 248 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.216 248 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.216 248 G C 0.600 175.436 174.900 -0.106 0.000 1.133 248 G CA -0.052 45.019 45.100 -0.048 0.000 0.791 248 G HN 0.663 nan 8.290 nan 0.000 0.538 249 H N 0.713 119.545 119.070 -0.397 0.000 2.680 249 H HA 0.429 4.985 4.556 -0.000 0.000 0.224 249 H C -0.345 174.665 175.328 -0.529 0.000 1.866 249 H CA -0.276 55.555 56.048 -0.362 0.000 1.302 249 H CB -0.234 29.421 29.762 -0.180 0.000 1.709 249 H HN 0.303 nan 8.280 nan 0.000 0.537 250 S N 1.684 117.216 115.700 -0.280 0.000 2.556 250 S HA 0.175 4.645 4.470 -0.000 0.000 0.271 250 S C 0.881 175.416 174.600 -0.109 0.000 1.135 250 S CA -1.153 56.897 58.200 -0.250 0.000 0.858 250 S CB 2.468 65.524 63.200 -0.240 0.000 1.114 250 S HN 0.628 nan 8.310 nan 0.000 0.468 251 R N 1.040 121.492 120.500 -0.080 0.000 2.112 251 R HA -0.150 4.190 4.340 -0.000 0.000 0.242 251 R C 2.069 178.351 176.300 -0.030 0.000 1.137 251 R CA 1.850 57.925 56.100 -0.043 0.000 0.944 251 R CB -0.364 29.917 30.300 -0.032 0.000 0.857 251 R HN 0.689 nan 8.270 nan 0.000 0.435 252 R N 0.006 120.489 120.500 -0.027 0.000 2.113 252 R HA -0.154 4.186 4.340 -0.000 0.000 0.244 252 R C 2.310 178.601 176.300 -0.015 0.000 1.142 252 R CA 1.840 57.931 56.100 -0.015 0.000 0.953 252 R CB -0.835 29.460 30.300 -0.008 0.000 0.860 252 R HN 0.253 nan 8.270 nan 0.000 0.438 253 V N 1.168 121.066 119.914 -0.027 0.000 2.379 253 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 253 V C 2.420 178.504 176.094 -0.017 0.000 1.044 253 V CA 1.434 63.721 62.300 -0.022 0.000 1.036 253 V CB -0.361 31.442 31.823 -0.034 0.000 0.664 253 V HN 0.199 nan 8.190 nan 0.000 0.453 254 I N -0.023 120.536 120.570 -0.019 0.000 2.127 254 I HA -0.292 3.878 4.170 -0.000 0.000 0.241 254 I C 2.551 178.663 176.117 -0.009 0.000 1.075 254 I CA 1.904 63.196 61.300 -0.013 0.000 1.334 254 I CB -0.413 37.583 38.000 -0.007 0.000 1.040 254 I HN 0.349 nan 8.210 nan 0.000 0.405 255 E N 0.012 120.208 120.200 -0.008 0.000 2.110 255 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 255 E C 2.136 178.738 176.600 0.003 0.000 0.988 255 E CA 1.796 58.194 56.400 -0.003 0.000 0.804 255 E CB -0.098 29.600 29.700 -0.004 0.000 0.745 255 E HN 0.477 nan 8.360 nan 0.000 0.458 256 T N 1.384 115.940 114.554 0.003 0.000 2.777 256 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 256 T C 1.799 176.508 174.700 0.014 0.000 1.040 256 T CA 0.835 62.940 62.100 0.010 0.000 1.141 256 T CB -0.206 68.667 68.868 0.007 0.000 0.868 256 T HN 0.060 nan 8.240 nan 0.000 0.444 257 L N 1.564 122.791 121.223 0.006 0.000 2.046 257 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 257 L C 2.199 179.075 176.870 0.011 0.000 1.077 257 L CA 1.845 56.688 54.840 0.006 0.000 0.747 257 L CB -0.650 41.405 42.059 -0.007 0.000 0.896 257 L HN 0.267 nan 8.230 nan 0.000 0.432 258 E N -0.992 119.211 120.200 0.006 0.000 2.106 258 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 258 E C 2.202 178.810 176.600 0.014 0.000 0.984 258 E CA 1.386 57.789 56.400 0.006 0.000 0.806 258 E CB -0.262 29.438 29.700 -0.001 0.000 0.750 258 E HN 0.554 nan 8.360 nan 0.000 0.458 259 M N 0.649 120.260 119.600 0.019 0.000 2.117 259 M HA -0.158 4.322 4.480 -0.000 0.000 0.262 259 M C 2.140 178.473 176.300 0.055 0.000 1.065 259 M CA 1.468 56.783 55.300 0.026 0.000 1.114 259 M CB 0.011 32.626 32.600 0.026 0.000 1.361 259 M HN 0.100 nan 8.290 nan 0.000 0.408 260 I N -0.067 120.548 120.570 0.076 0.000 2.179 260 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 260 I C 2.299 178.509 176.117 0.155 0.000 1.088 260 I CA 1.126 62.513 61.300 0.144 0.000 1.357 260 I CB -0.431 37.625 38.000 0.092 0.000 1.051 260 I HN 0.192 nan 8.210 nan 0.000 0.409 261 K N 1.176 121.625 120.400 0.082 0.000 2.103 261 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 261 K C 2.061 178.684 176.600 0.038 0.000 1.048 261 K CA 1.577 57.901 56.287 0.061 0.000 0.930 261 K CB -0.479 32.039 32.500 0.030 0.000 0.716 261 K HN 0.336 nan 8.250 nan 0.000 0.444 262 A N 0.848 123.678 122.820 0.017 0.000 1.877 262 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 262 A C 1.680 179.229 177.584 -0.059 0.000 1.186 262 A CA 2.095 54.123 52.037 -0.015 0.000 0.620 262 A CB -0.591 18.399 19.000 -0.017 0.000 0.822 262 A HN 0.297 nan 8.150 nan 0.000 0.443 263 D N -1.732 118.615 120.400 -0.088 0.000 2.123 263 D HA -0.010 4.630 4.640 -0.000 0.000 0.200 263 D C -0.253 175.752 176.300 -0.492 0.000 0.976 263 D CA 1.135 54.944 54.000 -0.317 0.000 0.831 263 D CB -0.151 40.414 40.800 -0.391 0.000 0.974 263 D HN 0.560 nan 8.370 nan 0.000 0.469 264 Y N -0.810 119.488 120.300 -0.005 0.000 2.748 264 Y HA 0.307 4.857 4.550 -0.000 0.000 0.359 264 Y C -1.835 174.062 175.900 -0.004 0.000 1.030 264 Y CA -1.990 56.107 58.100 -0.004 0.000 1.169 264 Y CB 1.661 40.118 38.460 -0.005 0.000 1.127 264 Y HN -0.081 nan 8.280 nan 0.000 0.644 265 P HA -0.108 nan 4.420 nan 0.000 0.220 265 P C 0.711 178.045 177.300 0.056 0.000 1.148 265 P CA 1.485 64.616 63.100 0.051 0.000 0.803 265 P CB 0.509 32.221 31.700 0.020 0.000 0.782 266 D N -1.279 119.164 120.400 0.070 0.000 2.348 266 D HA 0.024 4.664 4.640 -0.000 0.000 0.211 266 D C 0.650 176.983 176.300 0.054 0.000 0.998 266 D CA 0.164 54.197 54.000 0.055 0.000 0.873 266 D CB -0.174 40.657 40.800 0.052 0.000 0.925 266 D HN 0.132 nan 8.370 nan 0.000 0.524 267 L N 2.256 123.524 121.223 0.076 0.000 2.361 267 L HA 0.283 4.623 4.340 -0.000 0.000 0.278 267 L C -2.548 174.333 176.870 0.018 0.000 1.113 267 L CA -1.667 53.195 54.840 0.037 0.000 0.849 267 L CB 0.678 42.751 42.059 0.024 0.000 1.155 267 L HN -0.313 nan 8.230 nan 0.000 0.452 268 P HA 0.153 nan 4.420 nan 0.000 0.271 268 P C -1.299 175.997 177.300 -0.008 0.000 1.226 268 P CA -0.025 63.076 63.100 0.000 0.000 0.765 268 P CB 0.875 32.574 31.700 -0.002 0.000 0.835 269 V N 5.111 125.023 119.914 -0.003 0.000 2.444 269 V HA 0.242 4.362 4.120 -0.000 0.000 0.294 269 V C 0.087 176.177 176.094 -0.007 0.000 1.022 269 V CA -0.771 61.525 62.300 -0.007 0.000 0.850 269 V CB 2.212 34.034 31.823 -0.002 0.000 0.992 269 V HN 0.197 nan 8.190 nan 0.000 0.426 270 V N 4.188 124.098 119.914 -0.007 0.000 2.432 270 V HA 0.743 4.863 4.120 -0.000 0.000 0.275 270 V C 0.541 176.632 176.094 -0.006 0.000 1.043 270 V CA -0.177 62.120 62.300 -0.005 0.000 0.925 270 V CB 1.431 33.255 31.823 0.000 0.000 0.985 270 V HN 1.008 nan 8.190 nan 0.000 0.466 271 A N 3.931 126.745 122.820 -0.010 0.000 2.342 271 A HA 1.001 5.321 4.320 -0.000 0.000 0.323 271 A C 0.233 177.811 177.584 -0.010 0.000 1.125 271 A CA 0.193 52.222 52.037 -0.012 0.000 0.785 271 A CB 1.603 20.590 19.000 -0.021 0.000 1.221 271 A HN 1.237 nan 8.150 nan 0.000 0.463 272 G N 0.930 109.728 108.800 -0.003 0.000 2.490 272 G HA2 0.450 4.410 3.960 -0.000 0.000 0.308 272 G HA3 0.450 4.410 3.960 -0.000 0.000 0.308 272 G C -1.691 173.219 174.900 0.018 0.000 1.286 272 G CA -0.815 44.288 45.100 0.005 0.000 0.825 272 G HN 0.638 nan 8.290 nan 0.000 0.479 273 N N -0.203 118.519 118.700 0.037 0.000 2.498 273 N HA 0.644 5.384 4.740 -0.000 0.000 0.287 273 N C 0.201 175.745 175.510 0.057 0.000 1.097 273 N CA -0.199 52.875 53.050 0.040 0.000 0.973 273 N CB 1.895 40.407 38.487 0.042 0.000 1.153 273 N HN 0.907 nan 8.380 nan 0.000 0.472 274 V N -1.983 117.952 119.914 0.035 0.000 3.126 274 V HA 0.975 5.095 4.120 -0.000 0.000 0.314 274 V C 0.010 176.119 176.094 0.024 0.000 1.138 274 V CA -0.840 61.483 62.300 0.039 0.000 1.034 274 V CB 1.625 33.435 31.823 -0.022 0.000 1.075 274 V HN 0.599 nan 8.190 nan 0.000 0.442 275 A N 0.763 123.598 122.820 0.026 0.000 2.704 275 A HA 0.649 4.969 4.320 -0.000 0.000 0.260 275 A C 0.612 178.195 177.584 -0.001 0.000 1.144 275 A CA 0.587 52.628 52.037 0.006 0.000 0.985 275 A CB -0.248 18.756 19.000 0.007 0.000 1.256 275 A HN 1.626 nan 8.150 nan 0.000 0.598 276 T N -3.768 110.783 114.554 -0.006 0.000 2.906 276 T HA 0.576 4.926 4.350 -0.000 0.000 0.295 276 T C -2.380 172.294 174.700 -0.043 0.000 1.061 276 T CA -1.565 60.528 62.100 -0.011 0.000 1.000 276 T CB 2.327 71.207 68.868 0.020 0.000 1.103 276 T HN -0.135 nan 8.240 nan 0.000 0.486 277 P HA -0.062 nan 4.420 nan 0.000 0.218 277 P C 0.941 178.204 177.300 -0.061 0.000 1.148 277 P CA 1.154 64.238 63.100 -0.026 0.000 0.822 277 P CB 0.239 31.940 31.700 0.002 0.000 0.784 278 E N 0.045 120.203 120.200 -0.070 0.000 2.072 278 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 278 E C 2.404 178.779 176.600 -0.376 0.000 0.985 278 E CA 1.563 57.904 56.400 -0.099 0.000 0.801 278 E CB -1.363 28.357 29.700 0.033 0.000 0.750 278 E HN 0.257 nan 8.360 nan 0.000 0.452 279 G N -0.037 108.376 108.800 -0.645 0.000 2.421 279 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.216 279 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.216 279 G C 1.681 176.330 174.900 -0.418 0.000 1.171 279 G CA 1.445 45.952 45.100 -0.987 0.000 0.775 279 G HN 0.242 nan 8.290 nan 0.000 0.543 280 T N 0.409 114.825 114.554 -0.230 0.000 2.665 280 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 280 T C 2.146 176.753 174.700 -0.156 0.000 1.035 280 T CA 1.752 63.769 62.100 -0.138 0.000 1.151 280 T CB -0.204 68.623 68.868 -0.068 0.000 0.862 280 T HN 0.553 nan 8.240 nan 0.000 0.438 281 E N 0.784 120.898 120.200 -0.143 0.000 2.051 281 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 281 E C 2.362 178.851 176.600 -0.184 0.000 0.991 281 E CA 1.092 57.401 56.400 -0.151 0.000 0.799 281 E CB -0.303 29.371 29.700 -0.044 0.000 0.748 281 E HN 0.456 nan 8.360 nan 0.000 0.449 282 A N 0.833 123.555 122.820 -0.164 0.000 1.908 282 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 282 A C 2.222 179.739 177.584 -0.112 0.000 1.181 282 A CA 1.348 53.321 52.037 -0.107 0.000 0.627 282 A CB -0.702 18.268 19.000 -0.050 0.000 0.818 282 A HN 0.344 nan 8.150 nan 0.000 0.445 283 L N -0.740 120.401 121.223 -0.136 0.000 2.093 283 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 283 L C 2.458 179.249 176.870 -0.131 0.000 1.085 283 L CA 1.018 55.794 54.840 -0.107 0.000 0.755 283 L CB -0.503 41.500 42.059 -0.094 0.000 0.904 283 L HN 0.388 nan 8.230 nan 0.000 0.435 284 I N -0.047 120.403 120.570 -0.201 0.000 2.226 284 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 284 I C 2.374 178.328 176.117 -0.272 0.000 1.100 284 I CA 1.425 62.557 61.300 -0.279 0.000 1.374 284 I CB -0.247 37.449 38.000 -0.505 0.000 1.057 284 I HN 0.191 nan 8.210 nan 0.000 0.413 285 K N 0.801 121.041 120.400 -0.267 0.000 2.283 285 K HA -0.030 4.290 4.320 -0.000 0.000 0.202 285 K C 1.826 178.370 176.600 -0.093 0.000 1.048 285 K CA 1.122 57.307 56.287 -0.171 0.000 0.948 285 K CB -0.089 32.339 32.500 -0.121 0.000 0.742 285 K HN 0.298 nan 8.250 nan 0.000 0.458 286 A N 0.227 122.995 122.820 -0.086 0.000 2.251 286 A HA 0.243 4.563 4.320 -0.000 0.000 0.209 286 A C 1.248 178.807 177.584 -0.042 0.000 1.187 286 A CA 0.703 52.710 52.037 -0.050 0.000 0.823 286 A CB 0.015 18.991 19.000 -0.039 0.000 0.846 286 A HN 0.365 nan 8.150 nan 0.000 0.486 287 G N -2.018 106.749 108.800 -0.056 0.000 2.154 287 G HA2 0.178 4.138 3.960 -0.000 0.000 0.186 287 G HA3 0.178 4.138 3.960 -0.000 0.000 0.186 287 G C 0.347 175.228 174.900 -0.032 0.000 1.000 287 G CA -0.005 45.073 45.100 -0.036 0.000 0.664 287 G HN 1.478 nan 8.290 nan 0.000 0.513 288 A N 0.306 123.097 122.820 -0.049 0.000 2.520 288 A HA 0.506 4.826 4.320 -0.000 0.000 0.245 288 A C 1.099 178.665 177.584 -0.030 0.000 1.072 288 A CA 0.898 52.911 52.037 -0.039 0.000 0.761 288 A CB 0.271 19.240 19.000 -0.051 0.000 1.004 288 A HN 0.231 nan 8.150 nan 0.000 0.499 289 D N 0.739 121.131 120.400 -0.013 0.000 2.354 289 D HA 0.318 4.958 4.640 -0.000 0.000 0.209 289 D C 0.515 176.816 176.300 0.001 0.000 1.015 289 D CA 1.470 55.469 54.000 -0.003 0.000 0.867 289 D CB 0.444 41.246 40.800 0.003 0.000 0.933 289 D HN 0.710 nan 8.370 nan 0.000 0.520 290 A N 0.160 122.977 122.820 -0.004 0.000 2.594 290 A HA 0.526 4.846 4.320 -0.000 0.000 0.295 290 A C -1.204 176.376 177.584 -0.007 0.000 1.071 290 A CA -0.546 51.492 52.037 0.002 0.000 0.685 290 A CB 1.747 20.752 19.000 0.008 0.000 1.285 290 A HN -0.104 nan 8.150 nan 0.000 0.405 291 V N 1.672 121.583 119.914 -0.005 0.000 2.459 291 V HA 0.465 4.585 4.120 -0.000 0.000 0.295 291 V C 0.122 176.218 176.094 0.003 0.000 1.029 291 V CA -0.558 61.735 62.300 -0.012 0.000 0.874 291 V CB 1.632 33.440 31.823 -0.025 0.000 0.985 291 V HN 0.867 nan 8.190 nan 0.000 0.438 292 K N 3.583 123.985 120.400 0.005 0.000 2.211 292 K HA 0.676 4.995 4.320 -0.000 0.000 0.275 292 K C -1.267 175.343 176.600 0.017 0.000 1.024 292 K CA -0.376 55.920 56.287 0.016 0.000 0.887 292 K CB 1.565 34.077 32.500 0.019 0.000 1.084 292 K HN 0.493 nan 8.250 nan 0.000 0.463 293 V N 2.816 122.745 119.914 0.024 0.000 2.495 293 V HA 0.764 4.884 4.120 -0.000 0.000 0.298 293 V C -0.075 176.033 176.094 0.023 0.000 1.031 293 V CA -0.364 61.948 62.300 0.020 0.000 0.871 293 V CB 1.501 33.336 31.823 0.021 0.000 0.988 293 V HN 0.977 nan 8.190 nan 0.000 0.432 294 G N 3.606 112.414 108.800 0.013 0.000 1.968 294 G HA2 0.306 4.266 3.960 -0.000 0.000 0.183 294 G HA3 0.306 4.266 3.960 -0.000 0.000 0.183 294 G C -1.560 173.344 174.900 0.008 0.000 1.665 294 G CA -0.539 44.564 45.100 0.005 0.000 1.015 294 G HN 0.612 nan 8.290 nan 0.000 0.624 295 V N 1.676 121.588 119.914 -0.003 0.000 2.447 295 V HA 0.744 4.864 4.120 -0.000 0.000 0.292 295 V C 1.146 177.226 176.094 -0.023 0.000 1.021 295 V CA 0.529 62.830 62.300 0.001 0.000 0.850 295 V CB 1.235 33.071 31.823 0.020 0.000 1.005 295 V HN 2.392 nan 8.190 nan 0.000 0.426 296 G N 5.739 114.523 108.800 -0.027 0.000 2.246 296 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.273 296 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.273 296 G C -2.006 172.864 174.900 -0.050 0.000 1.055 296 G CA -0.103 44.974 45.100 -0.038 0.000 0.851 296 G HN 0.562 nan 8.290 nan 0.000 0.500 297 P HA 0.597 nan 4.420 nan 0.000 0.294 297 P C 0.341 177.613 177.300 -0.048 0.000 1.294 297 P CA 0.870 63.930 63.100 -0.067 0.000 0.827 297 P CB 1.567 33.231 31.700 -0.060 0.000 0.992 298 G N 1.187 109.955 108.800 -0.053 0.000 3.355 298 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 298 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 298 G C 0.666 175.544 174.900 -0.037 0.000 1.097 298 G CA -0.045 45.033 45.100 -0.038 0.000 0.881 298 G HN 0.434 nan 8.290 nan 0.000 0.550 299 S N 0.788 116.470 115.700 -0.030 0.000 2.370 299 S HA 0.002 4.472 4.470 -0.000 0.000 0.226 299 S C 2.450 177.037 174.600 -0.022 0.000 1.033 299 S CA 2.843 61.028 58.200 -0.026 0.000 1.011 299 S CB -0.207 62.983 63.200 -0.016 0.000 0.852 299 S HN 2.066 nan 8.310 nan 0.000 0.457 300 I N 1.696 122.255 120.570 -0.019 0.000 3.654 300 I HA 0.431 4.601 4.170 -0.000 0.000 0.337 300 I C 0.808 176.915 176.117 -0.018 0.000 1.568 300 I CA -0.264 61.026 61.300 -0.016 0.000 1.115 300 I CB -1.855 36.139 38.000 -0.010 0.000 1.300 300 I HN 0.674 nan 8.210 nan 0.000 0.471 301 C N -0.460 118.826 119.300 -0.023 0.000 2.700 301 C HA 0.422 4.882 4.460 -0.000 0.000 0.397 301 C C 2.535 177.512 174.990 -0.022 0.000 1.301 301 C CA 0.602 59.605 59.018 -0.024 0.000 2.219 301 C CB 0.177 27.901 27.740 -0.027 0.000 2.699 301 C HN 0.948 nan 8.230 nan 0.000 0.669 302 T N 0.103 114.645 114.554 -0.020 0.000 2.708 302 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 302 T C 1.442 176.129 174.700 -0.021 0.000 1.037 302 T CA 2.318 64.408 62.100 -0.018 0.000 1.146 302 T CB -1.429 67.430 68.868 -0.015 0.000 0.865 302 T HN 0.874 nan 8.240 nan 0.000 0.435 303 T N 1.951 116.491 114.554 -0.024 0.000 2.592 303 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 303 T C 2.158 176.838 174.700 -0.033 0.000 1.060 303 T CA 1.881 63.963 62.100 -0.030 0.000 1.167 303 T CB -0.406 68.443 68.868 -0.031 0.000 0.863 303 T HN 0.456 nan 8.240 nan 0.000 0.431 304 R N 0.146 120.627 120.500 -0.031 0.000 2.082 304 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 304 R C 2.636 178.920 176.300 -0.027 0.000 1.136 304 R CA 1.492 57.573 56.100 -0.031 0.000 0.935 304 R CB -0.922 29.359 30.300 -0.031 0.000 0.842 304 R HN 0.271 nan 8.270 nan 0.000 0.430 305 V N 0.348 120.248 119.914 -0.023 0.000 2.307 305 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 305 V C 2.316 178.398 176.094 -0.019 0.000 1.045 305 V CA 1.582 63.871 62.300 -0.019 0.000 1.024 305 V CB -0.276 31.538 31.823 -0.015 0.000 0.651 305 V HN 0.138 nan 8.190 nan 0.000 0.449 306 V N -0.366 119.536 119.914 -0.020 0.000 2.446 306 V HA 0.010 4.130 4.120 -0.000 0.000 0.244 306 V C 2.329 178.410 176.094 -0.023 0.000 1.039 306 V CA 1.826 64.115 62.300 -0.019 0.000 1.045 306 V CB -0.294 31.519 31.823 -0.017 0.000 0.681 306 V HN 0.533 nan 8.190 nan 0.000 0.459 307 A N -1.265 121.537 122.820 -0.029 0.000 2.167 307 A HA 0.477 4.797 4.320 -0.000 0.000 0.208 307 A C 1.894 179.454 177.584 -0.039 0.000 1.198 307 A CA 0.982 52.996 52.037 -0.037 0.000 0.863 307 A CB 0.230 19.200 19.000 -0.049 0.000 0.904 307 A HN 1.150 nan 8.150 nan 0.000 0.484 308 G N -1.147 107.633 108.800 -0.034 0.000 2.143 308 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.248 308 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.248 308 G C 0.046 174.923 174.900 -0.039 0.000 0.991 308 G CA 0.326 45.406 45.100 -0.033 0.000 0.689 308 G HN 0.939 nan 8.290 nan 0.000 0.522 309 V N -0.178 119.708 119.914 -0.046 0.000 2.555 309 V HA 0.966 5.086 4.120 -0.000 0.000 0.302 309 V C 0.634 176.699 176.094 -0.049 0.000 1.038 309 V CA 0.329 62.597 62.300 -0.054 0.000 0.887 309 V CB 1.697 33.473 31.823 -0.080 0.000 0.991 309 V HN 1.519 nan 8.190 nan 0.000 0.434 310 G N 2.542 111.315 108.800 -0.045 0.000 2.355 310 G HA2 0.508 4.468 3.960 -0.000 0.000 0.296 310 G HA3 0.508 4.468 3.960 -0.000 0.000 0.296 310 G C -2.139 172.735 174.900 -0.044 0.000 1.507 310 G CA -0.450 44.623 45.100 -0.044 0.000 0.823 310 G HN 0.583 nan 8.290 nan 0.000 0.569 311 V N 1.509 121.393 119.914 -0.051 0.000 2.483 311 V HA 0.478 4.598 4.120 -0.000 0.000 0.297 311 V C -2.183 173.852 176.094 -0.097 0.000 1.027 311 V CA -1.497 60.765 62.300 -0.062 0.000 0.855 311 V CB 2.103 33.897 31.823 -0.047 0.000 0.995 311 V HN 0.624 nan 8.190 nan 0.000 0.424 312 P HA -0.028 nan 4.420 nan 0.000 0.261 312 P C 0.500 177.656 177.300 -0.240 0.000 1.173 312 P CA 0.395 63.395 63.100 -0.167 0.000 0.760 312 P CB 0.610 32.222 31.700 -0.146 0.000 0.783 313 Q N 3.424 123.002 119.800 -0.370 0.000 2.224 313 Q HA -0.135 4.205 4.340 -0.000 0.000 0.203 313 Q C 1.508 177.182 176.000 -0.544 0.000 0.970 313 Q CA 1.393 56.908 55.803 -0.479 0.000 0.865 313 Q CB -0.769 27.587 28.738 -0.637 0.000 0.922 313 Q HN 0.420 nan 8.270 nan 0.000 0.445 314 L N -0.591 120.261 121.223 -0.619 0.000 2.027 314 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 314 L C 2.018 178.763 176.870 -0.208 0.000 1.074 314 L CA 2.164 56.792 54.840 -0.353 0.000 0.745 314 L CB -0.926 40.953 42.059 -0.300 0.000 0.898 314 L HN 0.166 nan 8.230 nan 0.000 0.433 315 T N -0.028 114.406 114.554 -0.199 0.000 2.720 315 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 315 T C 1.889 176.534 174.700 -0.092 0.000 1.037 315 T CA 1.362 63.384 62.100 -0.129 0.000 1.144 315 T CB -0.517 68.283 68.868 -0.113 0.000 0.864 315 T HN 0.549 nan 8.240 nan 0.000 0.444 316 A N 0.936 123.694 122.820 -0.103 0.000 1.877 316 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 316 A C 2.590 180.154 177.584 -0.034 0.000 1.186 316 A CA 1.503 53.501 52.037 -0.065 0.000 0.620 316 A CB -1.060 17.895 19.000 -0.074 0.000 0.822 316 A HN 0.353 nan 8.150 nan 0.000 0.443 317 V N 0.040 119.938 119.914 -0.028 0.000 2.332 317 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 317 V C 2.672 178.783 176.094 0.028 0.000 1.055 317 V CA 2.323 64.641 62.300 0.029 0.000 1.038 317 V CB -0.741 31.143 31.823 0.102 0.000 0.651 317 V HN 0.566 nan 8.190 nan 0.000 0.450 318 M N -0.737 118.865 119.600 0.004 0.000 2.099 318 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 318 M C 2.245 178.552 176.300 0.011 0.000 1.067 318 M CA 1.841 57.147 55.300 0.010 0.000 1.124 318 M CB -0.527 32.059 32.600 -0.023 0.000 1.353 318 M HN 0.381 nan 8.290 nan 0.000 0.410 319 E N -0.221 119.977 120.200 -0.004 0.000 2.072 319 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 319 E C 2.122 178.727 176.600 0.009 0.000 0.985 319 E CA 1.273 57.673 56.400 0.001 0.000 0.801 319 E CB -0.102 29.592 29.700 -0.010 0.000 0.750 319 E HN 0.541 nan 8.360 nan 0.000 0.452 320 C N 0.745 120.049 119.300 0.006 0.000 2.476 320 C HA -0.094 4.366 4.460 -0.000 0.000 0.278 320 C C 3.208 178.214 174.990 0.028 0.000 1.274 320 C CA 1.155 60.179 59.018 0.009 0.000 1.713 320 C CB -0.915 26.826 27.740 0.002 0.000 2.039 320 C HN 0.536 nan 8.230 nan 0.000 0.484 321 S N 0.842 116.564 115.700 0.035 0.000 2.419 321 S HA -0.223 4.247 4.470 -0.000 0.000 0.233 321 S C 1.782 176.412 174.600 0.050 0.000 1.016 321 S CA 1.710 59.939 58.200 0.048 0.000 0.974 321 S CB -0.637 62.596 63.200 0.055 0.000 0.786 321 S HN 0.755 nan 8.310 nan 0.000 0.492 322 E N 0.974 121.200 120.200 0.042 0.000 2.072 322 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 322 E C 1.967 178.595 176.600 0.046 0.000 0.985 322 E CA 1.418 57.841 56.400 0.038 0.000 0.801 322 E CB -0.177 29.541 29.700 0.029 0.000 0.750 322 E HN 0.512 nan 8.360 nan 0.000 0.452 323 V N 1.516 121.468 119.914 0.063 0.000 2.261 323 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 323 V C 2.605 178.816 176.094 0.196 0.000 1.047 323 V CA 1.918 64.287 62.300 0.114 0.000 1.015 323 V CB -0.981 30.905 31.823 0.105 0.000 0.642 323 V HN 0.384 nan 8.190 nan 0.000 0.446 324 A N -0.300 122.611 122.820 0.151 0.000 1.978 324 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 324 A C 2.372 180.054 177.584 0.164 0.000 1.170 324 A CA 1.752 53.893 52.037 0.173 0.000 0.636 324 A CB -0.554 18.497 19.000 0.084 0.000 0.810 324 A HN 0.492 nan 8.150 nan 0.000 0.448 325 R N -0.282 120.274 120.500 0.094 0.000 2.152 325 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 325 R C 1.910 178.217 176.300 0.013 0.000 1.117 325 R CA 1.434 57.566 56.100 0.053 0.000 0.981 325 R CB -0.230 30.091 30.300 0.034 0.000 0.870 325 R HN 0.540 nan 8.270 nan 0.000 0.451 326 K N -0.625 119.756 120.400 -0.032 0.000 2.211 326 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 326 K C 0.800 177.197 176.600 -0.339 0.000 1.047 326 K CA 1.329 57.480 56.287 -0.226 0.000 0.935 326 K CB 0.072 32.336 32.500 -0.394 0.000 0.728 326 K HN 0.295 nan 8.250 nan 0.000 0.452 327 Y N -0.477 119.825 120.300 0.003 0.000 2.500 327 Y HA 0.087 4.637 4.550 -0.000 0.000 0.246 327 Y C -0.119 175.783 175.900 0.005 0.000 1.146 327 Y CA -0.635 57.466 58.100 0.003 0.000 1.230 327 Y CB 0.609 39.069 38.460 0.000 0.000 1.214 327 Y HN 0.004 nan 8.280 nan 0.000 0.526 328 D N 0.637 121.110 120.400 0.122 0.000 2.723 328 D HA -0.152 4.488 4.640 -0.000 0.000 0.236 328 D C -1.124 175.226 176.300 0.084 0.000 1.138 328 D CA 0.396 54.444 54.000 0.080 0.000 0.676 328 D CB -0.997 39.836 40.800 0.055 0.000 1.069 328 D HN 0.024 nan 8.370 nan 0.000 0.430 329 V N 1.418 121.392 119.914 0.100 0.000 2.435 329 V HA 0.552 4.672 4.120 -0.000 0.000 0.290 329 V C -1.705 174.419 176.094 0.050 0.000 1.030 329 V CA -1.304 61.034 62.300 0.064 0.000 0.881 329 V CB 1.872 33.722 31.823 0.046 0.000 0.983 329 V HN 0.079 nan 8.190 nan 0.000 0.445 330 P HA 0.313 nan 4.420 nan 0.000 0.279 330 P C -0.941 176.377 177.300 0.031 0.000 1.239 330 P CA -0.324 62.797 63.100 0.035 0.000 0.789 330 P CB 1.076 32.794 31.700 0.030 0.000 0.933 331 I N 3.949 124.541 120.570 0.036 0.000 2.331 331 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 331 I C 0.732 176.872 176.117 0.040 0.000 0.998 331 I CA -0.918 60.404 61.300 0.036 0.000 1.267 331 I CB 0.485 38.511 38.000 0.044 0.000 1.386 331 I HN 0.258 nan 8.210 nan 0.000 0.476 332 I N 5.697 126.289 120.570 0.036 0.000 2.312 332 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 332 I C 0.552 176.700 176.117 0.052 0.000 1.008 332 I CA -0.511 60.814 61.300 0.042 0.000 1.226 332 I CB 1.399 39.420 38.000 0.035 0.000 1.371 332 I HN 0.601 nan 8.210 nan 0.000 0.468 333 A N 4.878 127.740 122.820 0.070 0.000 2.310 333 A HA 0.292 4.612 4.320 -0.000 0.000 0.300 333 A C -0.466 177.173 177.584 0.092 0.000 1.269 333 A CA -0.248 51.849 52.037 0.101 0.000 0.909 333 A CB 0.065 19.165 19.000 0.166 0.000 1.144 333 A HN 0.668 nan 8.150 nan 0.000 0.540 334 D N 2.202 122.647 120.400 0.074 0.000 2.414 334 D HA 0.538 5.178 4.640 -0.000 0.000 0.232 334 D C 0.251 176.584 176.300 0.055 0.000 1.070 334 D CA 1.136 55.170 54.000 0.057 0.000 0.839 334 D CB 0.802 41.627 40.800 0.041 0.000 1.079 334 D HN 1.242 nan 8.370 nan 0.000 0.521 335 G N 1.719 110.554 108.800 0.059 0.000 2.617 335 G HA2 0.445 4.405 3.960 -0.000 0.000 0.686 335 G HA3 0.445 4.405 3.960 -0.000 0.000 0.686 335 G C 0.646 175.598 174.900 0.087 0.000 1.214 335 G CA -0.019 45.106 45.100 0.042 0.000 0.796 335 G HN 1.345 nan 8.290 nan 0.000 0.654 336 G N -1.204 107.626 108.800 0.050 0.000 2.162 336 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.260 336 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.260 336 G C 0.392 175.376 174.900 0.140 0.000 0.976 336 G CA 0.837 45.989 45.100 0.087 0.000 0.655 336 G HN 1.628 nan 8.290 nan 0.000 0.533 337 I N 1.016 121.616 120.570 0.051 0.000 2.322 337 I HA 0.398 4.568 4.170 -0.000 0.000 0.292 337 I C 1.519 177.531 176.117 -0.176 0.000 1.060 337 I CA -0.195 61.073 61.300 -0.053 0.000 1.309 337 I CB 1.090 39.036 38.000 -0.090 0.000 1.415 337 I HN 0.173 nan 8.210 nan 0.000 0.492 338 R N 4.301 124.625 120.500 -0.293 0.000 2.221 338 R HA 0.233 4.573 4.340 -0.000 0.000 0.195 338 R C -0.582 175.241 176.300 -0.794 0.000 0.956 338 R CA 0.327 56.053 56.100 -0.623 0.000 1.064 338 R CB 0.457 30.223 30.300 -0.889 0.000 1.049 338 R HN 0.364 nan 8.270 nan 0.000 0.534 339 Y N -0.766 119.497 120.300 -0.062 0.000 2.581 339 Y HA 0.127 4.677 4.550 -0.000 0.000 0.345 339 Y C 1.358 177.204 175.900 -0.091 0.000 1.036 339 Y CA -1.321 56.738 58.100 -0.067 0.000 1.042 339 Y CB 1.610 40.043 38.460 -0.046 0.000 1.289 339 Y HN -0.122 nan 8.280 nan 0.000 0.471 340 S N -0.539 115.223 115.700 0.105 0.000 2.400 340 S HA -0.159 4.311 4.470 -0.000 0.000 0.232 340 S C 1.973 176.570 174.600 -0.005 0.000 1.025 340 S CA 1.351 59.558 58.200 0.011 0.000 0.993 340 S CB -0.948 62.255 63.200 0.006 0.000 0.808 340 S HN 1.003 nan 8.310 nan 0.000 0.478 341 G N 1.993 110.813 108.800 0.034 0.000 2.450 341 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 341 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 341 G C 1.072 175.940 174.900 -0.053 0.000 1.130 341 G CA 1.034 46.132 45.100 -0.004 0.000 0.760 341 G HN 0.533 nan 8.290 nan 0.000 0.557 342 D N 0.809 121.166 120.400 -0.071 0.000 2.144 342 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 342 D C 2.540 178.545 176.300 -0.491 0.000 0.984 342 D CA 0.520 54.326 54.000 -0.323 0.000 0.834 342 D CB -0.229 40.429 40.800 -0.236 0.000 0.955 342 D HN 0.416 nan 8.370 nan 0.000 0.465 343 I N 0.621 121.035 120.570 -0.261 0.000 2.163 343 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 343 I C 2.443 178.465 176.117 -0.158 0.000 1.085 343 I CA 0.687 61.867 61.300 -0.200 0.000 1.347 343 I CB -0.413 37.521 38.000 -0.110 0.000 1.044 343 I HN -0.107 nan 8.210 nan 0.000 0.408 344 V N 1.092 120.938 119.914 -0.114 0.000 2.287 344 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 344 V C 2.464 178.530 176.094 -0.047 0.000 1.053 344 V CA 1.996 64.256 62.300 -0.066 0.000 1.027 344 V CB -0.839 30.954 31.823 -0.049 0.000 0.646 344 V HN 0.408 nan 8.190 nan 0.000 0.447 345 K N 0.415 120.771 120.400 -0.074 0.000 2.026 345 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 345 K C 2.357 179.007 176.600 0.084 0.000 1.048 345 K CA 1.562 57.902 56.287 0.089 0.000 0.929 345 K CB -0.515 32.025 32.500 0.067 0.000 0.713 345 K HN 0.469 nan 8.250 nan 0.000 0.439 346 A N 1.410 124.067 122.820 -0.272 0.000 1.902 346 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 346 A C 2.142 179.769 177.584 0.072 0.000 1.181 346 A CA 1.346 53.339 52.037 -0.072 0.000 0.623 346 A CB -0.627 18.238 19.000 -0.226 0.000 0.818 346 A HN 0.157 nan 8.150 nan 0.000 0.443 347 L N -1.076 120.160 121.223 0.021 0.000 2.072 347 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 347 L C 3.049 179.969 176.870 0.082 0.000 1.079 347 L CA 0.881 55.747 54.840 0.044 0.000 0.752 347 L CB -0.564 41.502 42.059 0.011 0.000 0.906 347 L HN 0.404 nan 8.230 nan 0.000 0.436 348 A N 0.323 123.206 122.820 0.105 0.000 1.933 348 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 348 A C 2.427 180.186 177.584 0.292 0.000 1.175 348 A CA 1.560 53.677 52.037 0.132 0.000 0.628 348 A CB -0.593 18.415 19.000 0.014 0.000 0.814 348 A HN 0.379 nan 8.150 nan 0.000 0.444 349 A N -2.111 120.933 122.820 0.373 0.000 2.209 349 A HA 0.368 4.688 4.320 -0.000 0.000 0.212 349 A C 1.777 179.461 177.584 0.168 0.000 1.158 349 A CA 1.605 53.814 52.037 0.287 0.000 0.742 349 A CB -0.649 18.469 19.000 0.196 0.000 0.790 349 A HN 1.751 nan 8.150 nan 0.000 0.472 350 G N -2.718 106.166 108.800 0.140 0.000 2.367 350 G HA2 0.224 4.184 3.960 -0.000 0.000 0.181 350 G HA3 0.224 4.184 3.960 -0.000 0.000 0.181 350 G C 0.424 175.372 174.900 0.080 0.000 1.000 350 G CA 0.003 45.160 45.100 0.096 0.000 0.693 350 G HN 1.400 nan 8.290 nan 0.000 0.480 351 A N 0.422 123.295 122.820 0.089 0.000 2.445 351 A HA 0.629 4.949 4.320 -0.000 0.000 0.242 351 A C 0.923 178.539 177.584 0.054 0.000 1.075 351 A CA 1.061 53.141 52.037 0.071 0.000 0.777 351 A CB 0.275 19.324 19.000 0.081 0.000 1.013 351 A HN 0.400 nan 8.150 nan 0.000 0.493 352 E N -0.014 120.213 120.200 0.045 0.000 2.452 352 E HA 0.097 4.447 4.350 -0.000 0.000 0.197 352 E C 0.134 176.753 176.600 0.031 0.000 1.022 352 E CA 0.711 57.133 56.400 0.035 0.000 0.890 352 E CB 0.228 29.948 29.700 0.033 0.000 0.918 352 E HN 0.781 nan 8.360 nan 0.000 0.496 353 S N -0.731 114.989 115.700 0.034 0.000 2.615 353 S HA 0.563 5.033 4.470 -0.000 0.000 0.269 353 S C -0.811 173.810 174.600 0.036 0.000 1.161 353 S CA -1.007 57.212 58.200 0.032 0.000 0.817 353 S CB 1.823 65.043 63.200 0.033 0.000 1.131 353 S HN 0.018 nan 8.310 nan 0.000 0.467 354 V N -1.265 118.669 119.914 0.033 0.000 2.709 354 V HA 0.778 4.898 4.120 -0.000 0.000 0.308 354 V C -0.506 175.616 176.094 0.046 0.000 1.062 354 V CA -0.847 61.472 62.300 0.033 0.000 0.901 354 V CB 1.504 33.325 31.823 -0.003 0.000 1.003 354 V HN 1.152 nan 8.190 nan 0.000 0.425 355 M N 5.707 125.337 119.600 0.051 0.000 2.209 355 M HA 0.789 5.269 4.480 -0.000 0.000 0.355 355 M C -0.968 175.360 176.300 0.046 0.000 1.171 355 M CA -0.591 54.747 55.300 0.063 0.000 1.069 355 M CB 1.479 34.113 32.600 0.057 0.000 1.622 355 M HN 0.973 nan 8.290 nan 0.000 0.459 356 V N 2.205 122.159 119.914 0.068 0.000 2.709 356 V HA 0.917 5.037 4.120 -0.000 0.000 0.308 356 V C -0.135 175.991 176.094 0.054 0.000 1.062 356 V CA -0.243 62.045 62.300 -0.021 0.000 0.901 356 V CB 0.990 32.684 31.823 -0.215 0.000 1.003 356 V HN 0.982 nan 8.190 nan 0.000 0.425 357 G N 1.938 110.731 108.800 -0.011 0.000 2.639 357 G HA2 0.101 4.061 3.960 -0.000 0.000 0.201 357 G HA3 0.101 4.061 3.960 -0.000 0.000 0.201 357 G C 1.335 176.221 174.900 -0.024 0.000 1.260 357 G CA 0.926 46.042 45.100 0.026 0.000 0.749 357 G HN 1.125 nan 8.290 nan 0.000 0.611 358 S N 0.782 116.433 115.700 -0.082 0.000 2.399 358 S HA -0.005 4.465 4.470 -0.000 0.000 0.231 358 S C 2.333 176.864 174.600 -0.115 0.000 1.022 358 S CA 1.008 59.149 58.200 -0.098 0.000 0.983 358 S CB -0.393 62.743 63.200 -0.108 0.000 0.803 358 S HN 0.264 nan 8.310 nan 0.000 0.480 359 I N 0.205 120.656 120.570 -0.198 0.000 2.264 359 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 359 I C 1.731 177.696 176.117 -0.253 0.000 1.111 359 I CA 1.490 62.619 61.300 -0.285 0.000 1.382 359 I CB -0.302 37.437 38.000 -0.436 0.000 1.060 359 I HN 0.243 nan 8.210 nan 0.000 0.418 360 F N 0.232 120.155 119.950 -0.046 0.000 2.743 360 F HA 0.132 4.659 4.527 -0.000 0.000 0.297 360 F C 2.372 178.151 175.800 -0.036 0.000 1.131 360 F CA 0.431 58.407 58.000 -0.040 0.000 1.426 360 F CB -0.936 38.047 39.000 -0.028 0.000 1.116 360 F HN -0.047 nan 8.300 nan 0.000 0.583 361 A N 0.173 123.060 122.820 0.111 0.000 2.024 361 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 361 A C 2.427 180.061 177.584 0.084 0.000 1.164 361 A CA 1.672 53.746 52.037 0.061 0.000 0.643 361 A CB -1.298 17.683 19.000 -0.033 0.000 0.806 361 A HN 0.354 nan 8.150 nan 0.000 0.451 362 G N -0.436 108.398 108.800 0.058 0.000 3.233 362 G HA2 0.314 4.274 3.960 -0.000 0.000 0.227 362 G HA3 0.314 4.274 3.960 -0.000 0.000 0.227 362 G C 0.673 175.540 174.900 -0.055 0.000 1.175 362 G CA 0.693 45.819 45.100 0.043 0.000 0.781 362 G HN 0.621 nan 8.290 nan 0.000 0.542 363 T N -3.737 110.815 114.554 -0.004 0.000 2.918 363 T HA 0.337 4.687 4.350 -0.000 0.000 0.283 363 T C 0.971 175.692 174.700 0.035 0.000 1.001 363 T CA 0.151 62.206 62.100 -0.076 0.000 1.041 363 T CB 2.162 71.049 68.868 0.033 0.000 1.028 363 T HN -0.037 nan 8.240 nan 0.000 0.511 364 E N 0.804 121.046 120.200 0.071 0.000 2.114 364 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 364 E C 1.731 178.414 176.600 0.138 0.000 1.008 364 E CA 2.104 58.655 56.400 0.252 0.000 0.810 364 E CB -0.756 29.094 29.700 0.249 0.000 0.739 364 E HN 0.888 nan 8.360 nan 0.000 0.456 365 E N -0.185 120.057 120.200 0.070 0.000 2.427 365 E HA 0.248 4.598 4.350 -0.000 0.000 0.196 365 E C 0.721 177.342 176.600 0.035 0.000 1.028 365 E CA 0.523 56.943 56.400 0.034 0.000 0.864 365 E CB 0.019 29.708 29.700 -0.018 0.000 0.813 365 E HN 0.521 nan 8.360 nan 0.000 0.514 366 A N 1.495 124.350 122.820 0.058 0.000 2.445 366 A HA 0.148 4.468 4.320 -0.000 0.000 0.242 366 A C -1.465 176.167 177.584 0.080 0.000 1.075 366 A CA -1.039 51.038 52.037 0.066 0.000 0.777 366 A CB 0.041 19.096 19.000 0.090 0.000 1.013 366 A HN -0.058 nan 8.150 nan 0.000 0.493 367 P HA -0.156 nan 4.420 nan 0.000 0.218 367 P C 1.142 178.492 177.300 0.084 0.000 1.154 367 P CA 1.817 64.964 63.100 0.078 0.000 0.872 367 P CB -0.083 31.663 31.700 0.076 0.000 0.790 368 G N -0.473 108.389 108.800 0.104 0.000 2.631 368 G HA2 0.027 3.987 3.960 -0.000 0.000 0.271 368 G HA3 0.027 3.987 3.960 -0.000 0.000 0.271 368 G C -0.359 174.596 174.900 0.092 0.000 1.302 368 G CA -0.393 44.769 45.100 0.104 0.000 1.002 368 G HN 0.110 nan 8.290 nan 0.000 0.519 369 E N -0.511 119.734 120.200 0.074 0.000 2.283 369 E HA 0.254 4.604 4.350 -0.000 0.000 0.278 369 E C -0.284 176.366 176.600 0.082 0.000 1.027 369 E CA -0.039 56.398 56.400 0.061 0.000 0.843 369 E CB 0.933 30.653 29.700 0.033 0.000 1.062 369 E HN 0.236 nan 8.360 nan 0.000 0.401 370 T N 4.219 118.813 114.554 0.067 0.000 2.761 370 T HA 0.351 4.701 4.350 -0.000 0.000 0.296 370 T C 0.262 174.969 174.700 0.012 0.000 0.934 370 T CA -0.235 61.889 62.100 0.039 0.000 1.091 370 T CB -0.218 68.623 68.868 -0.045 0.000 0.896 370 T HN 0.355 nan 8.240 nan 0.000 0.515 371 I N -0.921 119.681 120.570 0.053 0.000 2.785 371 I HA 0.898 5.068 4.170 -0.000 0.000 0.302 371 I C -0.742 175.452 176.117 0.129 0.000 1.069 371 I CA -1.658 59.689 61.300 0.078 0.000 1.045 371 I CB 1.613 39.663 38.000 0.084 0.000 1.236 371 I HN 0.462 nan 8.210 nan 0.000 0.429 372 L N 4.646 125.940 121.223 0.119 0.000 2.298 372 L HA 0.702 5.042 4.340 -0.000 0.000 0.284 372 L C -1.592 175.416 176.870 0.231 0.000 1.013 372 L CA -0.693 54.236 54.840 0.148 0.000 0.824 372 L CB 0.801 42.892 42.059 0.054 0.000 1.221 372 L HN 0.763 nan 8.230 nan 0.000 0.418 373 Y N 1.842 122.257 120.300 0.193 0.000 2.326 373 Y HA 0.461 5.011 4.550 -0.000 0.000 0.329 373 Y C 0.643 176.646 175.900 0.173 0.000 0.973 373 Y CA -0.410 57.765 58.100 0.126 0.000 1.162 373 Y CB 1.847 40.296 38.460 -0.018 0.000 1.147 373 Y HN 0.854 nan 8.280 nan 0.000 0.456 374 Q N 3.963 123.406 119.800 -0.594 0.000 2.443 374 Q HA -0.164 4.176 4.340 -0.000 0.000 0.337 374 Q C 1.207 177.117 176.000 -0.150 0.000 1.401 374 Q CA 1.676 57.205 55.803 -0.457 0.000 0.943 374 Q CB -1.917 26.419 28.738 -0.670 0.000 1.177 374 Q HN 2.093 nan 8.270 nan 0.000 0.394 375 G N -1.092 107.662 108.800 -0.077 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 0.187 175.083 174.900 -0.007 0.000 0.975 375 G CA 0.678 45.758 45.100 -0.032 0.000 0.644 375 G HN 0.637 nan 8.290 nan 0.000 0.537 376 R N -0.100 120.424 120.500 0.040 0.000 2.711 376 R HA 0.555 4.895 4.340 -0.000 0.000 0.284 376 R C -0.209 176.067 176.300 -0.040 0.000 0.968 376 R CA -0.817 55.268 56.100 -0.024 0.000 0.924 376 R CB 1.322 31.596 30.300 -0.043 0.000 1.162 376 R HN 0.129 nan 8.270 nan 0.000 0.465 377 K N 2.043 122.327 120.400 -0.193 0.000 2.172 377 K HA 0.311 4.631 4.320 -0.000 0.000 0.276 377 K C -1.332 175.113 176.600 -0.258 0.000 1.013 377 K CA -0.089 56.114 56.287 -0.139 0.000 0.913 377 K CB 0.728 33.124 32.500 -0.173 0.000 1.055 377 K HN 0.372 nan 8.250 nan 0.000 0.461 378 Y N 1.093 121.459 120.300 0.111 0.000 2.609 378 Y HA 0.361 4.911 4.550 0.000 0.000 0.342 378 Y C -0.652 175.352 175.900 0.174 0.000 1.058 378 Y CA -1.095 57.103 58.100 0.164 0.000 1.055 378 Y CB 1.695 40.227 38.460 0.120 0.000 1.292 378 Y HN 0.299 nan 8.280 nan 0.000 0.476 379 K N 1.326 121.958 120.400 0.387 0.000 2.367 379 K HA 0.755 5.075 4.320 -0.000 0.000 0.263 379 K C -1.162 175.587 176.600 0.247 0.000 1.000 379 K CA -0.391 56.078 56.287 0.302 0.000 0.891 379 K CB 1.051 33.732 32.500 0.302 0.000 1.117 379 K HN 0.691 nan 8.250 nan 0.000 0.443 380 A N 5.058 127.964 122.820 0.143 0.000 2.343 380 A HA 0.366 4.686 4.320 -0.000 0.000 0.305 380 A C -0.782 176.818 177.584 0.028 0.000 1.308 380 A CA -0.459 51.584 52.037 0.009 0.000 0.949 380 A CB -0.539 18.439 19.000 -0.036 0.000 1.148 380 A HN 0.720 nan 8.150 nan 0.000 0.545 381 Y N 0.290 120.606 120.300 0.027 0.000 2.458 381 Y HA 0.875 5.425 4.550 -0.000 0.000 0.322 381 Y C 0.152 176.050 175.900 -0.004 0.000 1.259 381 Y CA -0.817 57.291 58.100 0.015 0.000 1.302 381 Y CB 0.814 39.283 38.460 0.015 0.000 1.314 381 Y HN 0.817 nan 8.280 nan 0.000 0.509 382 R N 0.372 121.012 120.500 0.234 0.000 2.523 382 R HA 0.673 5.013 4.340 -0.000 0.000 0.278 382 R C -0.840 175.535 176.300 0.125 0.000 1.150 382 R CA -0.507 55.667 56.100 0.123 0.000 0.987 382 R CB 0.728 nan 30.300 nan 0.000 1.232 382 R HN 1.609 nan 8.270 nan 0.000 0.424 383 G N -0.392 108.481 108.800 0.122 0.000 3.042 383 G HA2 0.920 4.880 3.960 -0.000 0.000 0.278 383 G HA3 0.920 4.880 3.960 -0.000 0.000 0.278 383 G C 0.145 175.061 174.900 0.026 0.000 1.371 383 G CA 0.180 45.306 45.100 0.044 0.000 1.009 383 G HN 1.588 nan 8.290 nan 0.000 0.523 411 I N 0.778 121.374 120.570 0.042 0.000 2.707 411 I HA 0.835 5.005 4.170 -0.000 0.000 0.309 411 I C 0.572 176.733 176.117 0.074 0.000 1.001 411 I CA -0.141 61.197 61.300 0.063 0.000 1.129 411 I CB 1.938 39.997 38.000 0.099 0.000 1.308 411 I HN 0.951 nan 8.210 nan 0.000 0.466 412 E N 1.439 121.643 120.200 0.007 0.000 2.413 412 E HA 0.877 5.227 4.350 -0.000 0.000 0.277 412 E C -0.554 175.759 176.600 -0.478 0.000 0.958 412 E CA -0.412 55.874 56.400 -0.189 0.000 0.779 412 E CB 1.675 nan 29.700 nan 0.000 1.278 412 E HN 1.140 nan 8.360 nan 0.000 0.456 413 G N -0.402 107.716 108.800 -1.135 0.000 2.360 413 G HA2 0.519 4.479 3.960 -0.000 0.000 0.276 413 G HA3 0.519 4.479 3.960 -0.000 0.000 0.276 413 G C -1.300 172.964 174.900 -1.059 0.000 1.256 413 G CA -0.014 44.460 45.100 -1.042 0.000 0.890 413 G HN 1.005 nan 8.290 nan 0.000 0.486 414 M N 0.886 120.279 119.600 -0.345 0.000 2.277 414 M HA 0.564 5.044 4.480 -0.000 0.000 0.282 414 M C -0.955 175.528 176.300 0.306 0.000 1.074 414 M CA -0.876 54.420 55.300 -0.007 0.000 0.954 414 M CB 2.232 34.723 32.600 -0.181 0.000 1.672 414 M HN 1.107 nan 8.290 nan 0.000 0.471 415 V N 2.824 122.980 119.914 0.403 0.000 2.769 415 V HA 0.819 4.939 4.120 -0.000 0.000 0.312 415 V C -2.865 173.447 176.094 0.363 0.000 1.061 415 V CA -2.285 60.221 62.300 0.344 0.000 0.931 415 V CB 1.744 33.701 31.823 0.223 0.000 1.010 415 V HN 0.635 nan 8.190 nan 0.000 0.433 416 P HA 0.036 nan 4.420 nan 0.000 0.261 416 P C -1.075 176.283 177.300 0.096 0.000 1.173 416 P CA 0.516 63.661 63.100 0.075 0.000 0.760 416 P CB -0.146 31.572 31.700 0.029 0.000 0.783 417 Y N 3.885 124.146 120.300 -0.065 0.000 2.442 417 Y HA 0.031 4.581 4.550 -0.000 0.000 0.330 417 Y C 1.186 177.079 175.900 -0.011 0.000 1.129 417 Y CA 0.611 58.705 58.100 -0.010 0.000 1.365 417 Y CB 0.572 39.017 38.460 -0.024 0.000 1.233 417 Y HN 0.339 nan 8.280 nan 0.000 0.529 418 K N 4.685 124.789 120.400 -0.494 0.000 2.387 418 K HA 0.397 4.717 4.320 -0.000 0.000 0.203 418 K C 0.633 176.983 176.600 -0.416 0.000 1.030 418 K CA 0.341 56.438 56.287 -0.316 0.000 1.099 418 K CB 0.552 32.953 32.500 -0.165 0.000 0.863 418 K HN 1.008 nan 8.250 nan 0.000 0.529 419 G N 1.521 109.755 108.800 -0.943 0.000 2.451 419 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.208 419 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.208 419 G C -0.155 174.530 174.900 -0.358 0.000 1.248 419 G CA -0.438 44.359 45.100 -0.506 0.000 0.989 419 G HN 0.187 nan 8.290 nan 0.000 0.559 420 T N -1.747 112.754 114.554 -0.087 0.000 2.874 420 T HA 0.587 4.937 4.350 -0.000 0.000 0.281 420 T C 1.666 176.371 174.700 0.008 0.000 0.994 420 T CA 0.427 62.520 62.100 -0.012 0.000 1.015 420 T CB 1.606 70.496 68.868 0.036 0.000 1.028 420 T HN 1.366 nan 8.240 nan 0.000 0.523 421 V N 1.415 121.341 119.914 0.021 0.000 2.324 421 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 421 V C 2.856 179.002 176.094 0.087 0.000 1.060 421 V CA 2.499 64.825 62.300 0.043 0.000 1.042 421 V CB -0.937 30.831 31.823 -0.092 0.000 0.650 421 V HN 1.052 nan 8.190 nan 0.000 0.450 422 K N -0.154 120.282 120.400 0.059 0.000 2.032 422 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 422 K C 1.851 178.512 176.600 0.103 0.000 1.048 422 K CA 2.098 58.435 56.287 0.084 0.000 0.927 422 K CB -0.299 32.246 32.500 0.076 0.000 0.712 422 K HN 0.487 nan 8.250 nan 0.000 0.441 423 D N 0.211 120.649 120.400 0.064 0.000 2.123 423 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 423 D C 1.997 178.357 176.300 0.101 0.000 0.992 423 D CA 1.225 55.257 54.000 0.055 0.000 0.833 423 D CB -0.203 40.602 40.800 0.008 0.000 0.954 423 D HN 0.092 nan 8.370 nan 0.000 0.455 424 V N 0.660 120.633 119.914 0.099 0.000 2.323 424 V HA -0.167 3.953 4.120 -0.000 0.000 0.244 424 V C 2.686 178.854 176.094 0.124 0.000 1.041 424 V CA 0.818 63.175 62.300 0.095 0.000 1.025 424 V CB -0.303 31.588 31.823 0.113 0.000 0.656 424 V HN 0.033 nan 8.190 nan 0.000 0.451 425 V N -0.134 119.895 119.914 0.192 0.000 2.287 425 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 425 V C 2.445 178.613 176.094 0.123 0.000 1.053 425 V CA 2.494 64.896 62.300 0.171 0.000 1.027 425 V CB -0.910 31.018 31.823 0.176 0.000 0.646 425 V HN 0.677 nan 8.190 nan 0.000 0.447 426 H N -0.357 118.744 119.070 0.052 0.000 2.319 426 H HA -0.227 4.328 4.556 -0.000 0.000 0.297 426 H C 2.476 177.819 175.328 0.024 0.000 1.097 426 H CA 2.349 58.418 56.048 0.035 0.000 1.285 426 H CB 0.021 29.802 29.762 0.031 0.000 1.368 426 H HN 0.380 nan 8.280 nan 0.000 0.495 427 Q N 0.982 120.855 119.800 0.121 0.000 2.050 427 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 427 Q C 2.835 178.831 176.000 -0.006 0.000 0.980 427 Q CA 1.270 57.104 55.803 0.052 0.000 0.840 427 Q CB -0.385 28.393 28.738 0.067 0.000 0.898 427 Q HN 0.541 nan 8.270 nan 0.000 0.424 428 L N -0.207 121.016 121.223 -0.000 0.000 2.046 428 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 428 L C 2.583 179.434 176.870 -0.032 0.000 1.077 428 L CA 0.934 55.761 54.840 -0.021 0.000 0.747 428 L CB -0.494 41.547 42.059 -0.030 0.000 0.896 428 L HN 0.048 nan 8.230 nan 0.000 0.432 429 V N 0.037 119.927 119.914 -0.040 0.000 2.453 429 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 429 V C 2.622 178.657 176.094 -0.098 0.000 1.048 429 V CA 1.779 64.043 62.300 -0.059 0.000 1.049 429 V CB -0.966 30.826 31.823 -0.051 0.000 0.672 429 V HN 0.555 nan 8.190 nan 0.000 0.457 430 G N 0.336 109.042 108.800 -0.157 0.000 2.491 430 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 430 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 430 G C 1.633 176.494 174.900 -0.065 0.000 1.180 430 G CA 1.122 46.135 45.100 -0.145 0.000 0.774 430 G HN 0.580 nan 8.290 nan 0.000 0.562 431 G N 0.553 109.329 108.800 -0.040 0.000 2.418 431 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.217 431 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.217 431 G C 1.760 176.655 174.900 -0.010 0.000 1.158 431 G CA 1.061 46.154 45.100 -0.012 0.000 0.771 431 G HN 0.436 nan 8.290 nan 0.000 0.545 432 L N 0.643 121.852 121.223 -0.024 0.000 2.017 432 L HA 0.056 4.396 4.340 -0.000 0.000 0.208 432 L C 2.872 179.731 176.870 -0.017 0.000 1.073 432 L CA 1.714 56.541 54.840 -0.022 0.000 0.745 432 L CB -0.565 41.477 42.059 -0.028 0.000 0.894 432 L HN 0.132 nan 8.230 nan 0.000 0.432 433 R N -0.961 119.521 120.500 -0.030 0.000 2.083 433 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 433 R C 2.536 178.820 176.300 -0.026 0.000 1.137 433 R CA 1.552 57.631 56.100 -0.035 0.000 0.951 433 R CB -0.802 29.465 30.300 -0.055 0.000 0.851 433 R HN 0.513 nan 8.270 nan 0.000 0.434 434 S N -0.110 115.584 115.700 -0.010 0.000 2.359 434 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 434 S C 2.092 176.779 174.600 0.145 0.000 1.035 434 S CA 1.610 59.825 58.200 0.026 0.000 1.018 434 S CB -0.490 62.749 63.200 0.066 0.000 0.876 434 S HN 0.536 nan 8.310 nan 0.000 0.448 435 G N 1.139 110.018 108.800 0.132 0.000 2.418 435 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 435 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 435 G C 1.516 176.470 174.900 0.090 0.000 1.158 435 G CA 1.004 46.186 45.100 0.136 0.000 0.771 435 G HN 0.544 nan 8.290 nan 0.000 0.545 436 M N 0.818 120.435 119.600 0.029 0.000 2.108 436 M HA 0.003 4.483 4.480 -0.000 0.000 0.261 436 M C 2.863 179.157 176.300 -0.010 0.000 1.066 436 M CA 1.358 56.659 55.300 0.001 0.000 1.107 436 M CB -0.581 32.010 32.600 -0.014 0.000 1.356 436 M HN 0.286 nan 8.290 nan 0.000 0.406 437 G N -0.567 108.214 108.800 -0.033 0.000 2.469 437 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 437 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 437 G C 1.171 176.001 174.900 -0.117 0.000 1.150 437 G CA 1.032 46.067 45.100 -0.107 0.000 0.763 437 G HN 0.384 nan 8.290 nan 0.000 0.561 438 Y N 0.175 120.429 120.300 -0.077 0.000 2.373 438 Y HA 0.174 4.724 4.550 0.000 0.000 0.293 438 Y C 2.477 178.329 175.900 -0.080 0.000 1.129 438 Y CA 0.642 58.696 58.100 -0.077 0.000 1.226 438 Y CB 0.136 38.555 38.460 -0.067 0.000 1.000 438 Y HN 0.161 nan 8.280 nan 0.000 0.549 439 I N -1.518 119.101 120.570 0.081 0.000 3.860 439 I HA 0.131 4.301 4.170 -0.000 0.000 0.319 439 I C 1.576 177.688 176.117 -0.009 0.000 1.279 439 I CA 0.579 61.890 61.300 0.018 0.000 1.220 439 I CB -0.255 37.735 38.000 -0.018 0.000 1.027 439 I HN 0.229 nan 8.210 nan 0.000 0.428 440 G N 2.185 110.962 108.800 -0.038 0.000 2.249 440 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.273 440 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.273 440 G C 0.296 175.178 174.900 -0.029 0.000 1.036 440 G CA 0.234 45.296 45.100 -0.063 0.000 0.824 440 G HN 0.545 nan 8.290 nan 0.000 0.504 441 A N -0.360 122.445 122.820 -0.024 0.000 2.269 441 A HA 0.741 5.061 4.320 -0.000 0.000 0.302 441 A C 1.142 178.715 177.584 -0.019 0.000 1.266 441 A CA 0.509 52.537 52.037 -0.015 0.000 0.894 441 A CB 0.468 19.459 19.000 -0.015 0.000 1.147 441 A HN 0.554 nan 8.150 nan 0.000 0.537 442 R N 1.705 122.197 120.500 -0.013 0.000 2.200 442 R HA 0.013 4.353 4.340 -0.000 0.000 0.208 442 R C 0.538 176.832 176.300 -0.009 0.000 1.033 442 R CA 1.624 57.716 56.100 -0.014 0.000 1.000 442 R CB 0.121 30.416 30.300 -0.009 0.000 0.906 442 R HN 0.816 nan 8.270 nan 0.000 0.462 443 T N -4.513 110.038 114.554 -0.004 0.000 2.841 443 T HA 0.313 4.663 4.350 -0.000 0.000 0.296 443 T C 1.047 175.748 174.700 0.001 0.000 1.166 443 T CA -0.891 61.209 62.100 -0.001 0.000 1.007 443 T CB 1.111 69.981 68.868 0.003 0.000 1.253 443 T HN -0.065 nan 8.240 nan 0.000 0.511 444 I N 0.678 121.250 120.570 0.004 0.000 2.315 444 I HA -0.063 4.107 4.170 -0.000 0.000 0.248 444 I C 2.779 178.903 176.117 0.013 0.000 1.117 444 I CA 1.261 62.565 61.300 0.008 0.000 1.404 444 I CB -0.289 37.718 38.000 0.011 0.000 1.071 444 I HN 0.790 nan 8.210 nan 0.000 0.419 445 K N 1.423 121.832 120.400 0.014 0.000 2.063 445 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 445 K C 1.929 178.537 176.600 0.014 0.000 1.048 445 K CA 1.698 57.995 56.287 0.017 0.000 0.928 445 K CB -0.019 32.491 32.500 0.015 0.000 0.713 445 K HN 0.329 nan 8.250 nan 0.000 0.442 446 E N 0.510 120.716 120.200 0.010 0.000 2.051 446 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 446 E C 2.046 178.648 176.600 0.003 0.000 0.991 446 E CA 1.118 57.523 56.400 0.008 0.000 0.799 446 E CB -0.151 29.553 29.700 0.006 0.000 0.748 446 E HN 0.220 nan 8.360 nan 0.000 0.449 447 L N 1.556 122.778 121.223 -0.001 0.000 2.013 447 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 447 L C 2.075 178.941 176.870 -0.007 0.000 1.073 447 L CA 1.895 56.728 54.840 -0.012 0.000 0.753 447 L CB -0.335 41.716 42.059 -0.013 0.000 0.890 447 L HN 0.089 nan 8.230 nan 0.000 0.432 448 Q N -0.791 119.018 119.800 0.015 0.000 2.224 448 Q HA -0.193 4.147 4.340 -0.000 0.000 0.203 448 Q C 1.988 178.007 176.000 0.032 0.000 0.970 448 Q CA 1.810 57.635 55.803 0.036 0.000 0.865 448 Q CB -0.089 28.677 28.738 0.046 0.000 0.922 448 Q HN 0.688 nan 8.270 nan 0.000 0.445 449 E N 0.255 120.467 120.200 0.020 0.000 2.250 449 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 449 E C 1.452 178.059 176.600 0.010 0.000 0.986 449 E CA 0.413 56.825 56.400 0.019 0.000 0.849 449 E CB 0.230 29.941 29.700 0.017 0.000 0.797 449 E HN 0.140 nan 8.360 nan 0.000 0.482 450 K N 0.760 121.159 120.400 -0.002 0.000 2.426 450 K HA 0.175 4.495 4.320 -0.000 0.000 0.193 450 K C 0.433 177.005 176.600 -0.046 0.000 1.028 450 K CA -0.098 56.181 56.287 -0.012 0.000 1.047 450 K CB 0.546 33.040 32.500 -0.010 0.000 0.821 450 K HN -0.038 nan 8.250 nan 0.000 0.513 451 A N 1.835 124.615 122.820 -0.066 0.000 2.491 451 A HA 0.206 4.526 4.320 -0.000 0.000 0.261 451 A C -0.119 177.369 177.584 -0.161 0.000 1.101 451 A CA 0.065 51.994 52.037 -0.180 0.000 0.772 451 A CB 0.265 19.156 19.000 -0.183 0.000 1.043 451 A HN -0.018 nan 8.150 nan 0.000 0.501 452 V N 4.211 123.987 119.914 -0.230 0.000 2.444 452 V HA 0.410 4.530 4.120 -0.000 0.000 0.294 452 V C -0.832 175.140 176.094 -0.204 0.000 1.022 452 V CA -0.272 61.957 62.300 -0.119 0.000 0.850 452 V CB 1.049 32.844 31.823 -0.046 0.000 0.992 452 V HN 0.736 nan 8.190 nan 0.000 0.426 453 F N 4.299 124.261 119.950 0.019 0.000 2.399 453 F HA 0.693 5.220 4.527 0.000 0.000 0.334 453 F C 0.294 176.103 175.800 0.014 0.000 1.097 453 F CA -0.587 57.425 58.000 0.019 0.000 1.076 453 F CB 2.017 41.035 39.000 0.029 0.000 1.162 453 F HN 0.370 nan 8.300 nan 0.000 0.495 454 V N 0.557 120.605 119.914 0.222 0.000 2.628 454 V HA 0.544 4.664 4.120 -0.000 0.000 0.306 454 V C -0.587 175.584 176.094 0.128 0.000 1.045 454 V CA -1.284 61.096 62.300 0.133 0.000 0.905 454 V CB 1.543 33.408 31.823 0.070 0.000 0.997 454 V HN 0.743 nan 8.190 nan 0.000 0.436 455 K N 4.089 124.536 120.400 0.079 0.000 2.234 455 K HA 0.627 4.947 4.320 -0.000 0.000 0.282 455 K C -0.429 176.194 176.600 0.039 0.000 1.039 455 K CA -0.573 55.744 56.287 0.049 0.000 0.928 455 K CB 1.060 33.575 32.500 0.025 0.000 1.039 455 K HN 0.923 nan 8.250 nan 0.000 0.470 456 I N 0.279 120.871 120.570 0.035 0.000 2.750 456 I HA 0.471 4.641 4.170 -0.000 0.000 0.308 456 I C 0.230 176.357 176.117 0.017 0.000 1.016 456 I CA -0.830 60.486 61.300 0.025 0.000 1.098 456 I CB 1.906 39.922 38.000 0.027 0.000 1.279 456 I HN 0.633 nan 8.210 nan 0.000 0.454 457 T N 0.000 114.561 114.554 0.012 0.000 3.816 457 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 457 T CA 0.000 62.105 62.100 0.008 0.000 1.349 457 T CB 0.000 68.872 68.868 0.006 0.000 0.612 457 T HN 0.000 nan 8.240 nan 0.000 0.658