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 2fx8_1_I DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKRPGSSVTV ScKASGGSFS TYALSWVRQA PGRGLEWMGG DATA SEQUENCE VPLLTITNYA PRFQGRITIT ADRSTSTAYL ELRPEDTAVY YcAREGTTGF DATA SEQUENCE AHWGQGTLVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.916 176.000 -0.140 0.000 1.003 1 Q CA 0.000 55.766 55.803 -0.062 0.000 1.022 1 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 2 V N 2.216 121.967 119.914 -0.272 0.000 2.417 2 V HA 0.639 4.759 4.120 0.000 0.000 0.291 2 V C -0.477 175.477 176.094 -0.233 0.000 1.024 2 V CA -0.562 61.505 62.300 -0.387 0.000 0.861 2 V CB 1.744 33.021 31.823 -0.910 0.000 0.985 2 V HN 0.742 nan 8.190 nan 0.000 0.436 3 Q N 4.805 124.527 119.800 -0.129 0.000 2.327 3 Q HA 0.625 4.965 4.340 0.000 0.000 0.270 3 Q C -1.684 174.289 176.000 -0.045 0.000 1.022 3 Q CA -0.551 55.219 55.803 -0.054 0.000 0.773 3 Q CB 1.653 30.373 28.738 -0.031 0.000 1.251 3 Q HN 0.759 nan 8.270 nan 0.000 0.457 4 L N 4.210 125.422 121.223 -0.018 0.000 2.272 4 L HA 0.576 4.916 4.340 0.000 0.000 0.289 4 L C -0.817 176.051 176.870 -0.002 0.000 1.032 4 L CA -1.063 53.762 54.840 -0.025 0.000 0.810 4 L CB 1.580 43.615 42.059 -0.040 0.000 1.205 4 L HN 0.418 nan 8.230 nan 0.000 0.422 5 V N 3.697 123.601 119.914 -0.016 0.000 2.378 5 V HA 0.310 4.430 4.120 0.000 0.000 0.288 5 V C -0.064 176.031 176.094 0.001 0.000 1.016 5 V CA -0.631 61.668 62.300 -0.001 0.000 0.840 5 V CB 1.590 33.407 31.823 -0.010 0.000 0.994 5 V HN 0.763 nan 8.190 nan 0.000 0.431 6 Q N 2.067 121.885 119.800 0.029 0.000 2.205 6 Q HA 0.533 4.873 4.340 0.000 0.000 0.249 6 Q C 0.388 176.413 176.000 0.042 0.000 0.948 6 Q CA -0.532 55.304 55.803 0.056 0.000 0.895 6 Q CB 1.811 30.609 28.738 0.100 0.000 1.249 6 Q HN 0.865 nan 8.270 nan 0.000 0.458 7 S N 0.067 115.795 115.700 0.047 0.000 2.596 7 S HA 0.378 4.848 4.470 0.000 0.000 0.260 7 S C 0.553 175.163 174.600 0.017 0.000 1.336 7 S CA -0.533 57.682 58.200 0.026 0.000 0.993 7 S CB 0.500 63.716 63.200 0.028 0.000 0.923 7 S HN 0.705 nan 8.310 nan 0.000 0.567 8 G N -0.334 108.468 108.800 0.003 0.000 2.634 8 G HA2 0.506 4.466 3.960 0.000 0.000 0.255 8 G HA3 0.506 4.466 3.960 0.000 0.000 0.255 8 G C 0.248 175.136 174.900 -0.019 0.000 1.205 8 G CA -0.518 44.577 45.100 -0.009 0.000 0.884 8 G HN 1.234 nan 8.290 nan 0.000 0.549 9 A N -0.067 122.737 122.820 -0.027 0.000 2.520 9 A HA 0.442 4.762 4.320 0.000 0.000 0.235 9 A C 0.434 177.995 177.584 -0.039 0.000 1.065 9 A CA 0.350 52.367 52.037 -0.035 0.000 0.764 9 A CB 0.161 19.134 19.000 -0.045 0.000 1.002 9 A HN 0.611 nan 8.150 nan 0.000 0.502 10 E N 0.307 120.482 120.200 -0.042 0.000 2.312 10 E HA 0.563 4.913 4.350 0.000 0.000 0.267 10 E C -1.569 175.022 176.600 -0.015 0.000 0.894 10 E CA -0.761 55.617 56.400 -0.037 0.000 0.773 10 E CB 2.199 31.861 29.700 -0.064 0.000 1.241 10 E HN 0.314 nan 8.360 nan 0.000 0.432 11 V N 2.547 122.470 119.914 0.014 0.000 2.447 11 V HA 0.318 4.438 4.120 0.000 0.000 0.292 11 V C -0.444 175.700 176.094 0.083 0.000 1.021 11 V CA -0.870 61.475 62.300 0.075 0.000 0.850 11 V CB 1.469 33.360 31.823 0.114 0.000 1.005 11 V HN 0.420 nan 8.190 nan 0.000 0.426 12 K N 3.619 124.067 120.400 0.081 0.000 2.259 12 K HA 0.642 4.962 4.320 0.000 0.000 0.249 12 K C -0.362 176.277 176.600 0.065 0.000 0.942 12 K CA -0.804 55.513 56.287 0.050 0.000 0.816 12 K CB 2.715 35.219 32.500 0.006 0.000 1.155 12 K HN 0.537 nan 8.250 nan 0.000 0.428 13 R N 1.760 122.283 120.500 0.039 0.000 2.441 13 R HA 0.252 4.592 4.340 0.000 0.000 0.284 13 R C -2.203 174.106 176.300 0.016 0.000 1.070 13 R CA -1.745 54.370 56.100 0.026 0.000 1.047 13 R CB 0.135 30.441 30.300 0.010 0.000 1.016 13 R HN 0.253 nan 8.270 nan 0.000 0.477 14 P HA -0.133 nan 4.420 nan 0.000 0.264 14 P C 0.606 177.908 177.300 0.003 0.000 1.179 14 P CA 1.244 64.350 63.100 0.011 0.000 0.763 14 P CB 0.482 32.184 31.700 0.005 0.000 0.806 15 G N 1.264 110.065 108.800 0.003 0.000 2.245 15 G HA2 -0.281 3.679 3.960 0.000 0.000 0.264 15 G HA3 -0.281 3.679 3.960 0.000 0.000 0.264 15 G C 0.620 175.514 174.900 -0.011 0.000 0.985 15 G CA 0.556 45.654 45.100 -0.004 0.000 0.625 15 G HN 0.807 nan 8.290 nan 0.000 0.536 16 S N -0.830 114.864 115.700 -0.011 0.000 2.625 16 S HA 0.723 5.193 4.470 0.000 0.000 0.262 16 S C 0.326 174.906 174.600 -0.033 0.000 1.223 16 S CA 0.661 58.849 58.200 -0.019 0.000 0.993 16 S CB 1.741 64.932 63.200 -0.015 0.000 1.051 16 S HN 1.187 nan 8.310 nan 0.000 0.562 17 S N -1.057 114.616 115.700 -0.045 0.000 2.538 17 S HA 0.667 5.137 4.470 0.000 0.000 0.288 17 S C -1.253 173.295 174.600 -0.087 0.000 1.108 17 S CA -0.639 57.520 58.200 -0.068 0.000 0.971 17 S CB 1.360 64.521 63.200 -0.065 0.000 1.041 17 S HN 0.822 nan 8.310 nan 0.000 0.483 18 V N 3.422 123.260 119.914 -0.127 0.000 2.864 18 V HA 0.846 4.966 4.120 0.000 0.000 0.314 18 V C -0.920 175.062 176.094 -0.186 0.000 1.073 18 V CA -0.093 62.113 62.300 -0.156 0.000 0.956 18 V CB 2.455 34.152 31.823 -0.209 0.000 1.023 18 V HN 0.926 nan 8.190 nan 0.000 0.435 19 T N 4.208 118.666 114.554 -0.161 0.000 3.031 19 T HA 0.526 4.876 4.350 0.000 0.000 0.305 19 T C -1.092 173.540 174.700 -0.113 0.000 0.985 19 T CA -0.272 61.744 62.100 -0.140 0.000 1.008 19 T CB 1.392 70.219 68.868 -0.068 0.000 1.005 19 T HN 0.524 nan 8.240 nan 0.000 0.444 20 V N 3.569 123.369 119.914 -0.190 0.000 2.459 20 V HA 0.712 4.832 4.120 0.000 0.000 0.295 20 V C 0.404 176.499 176.094 0.002 0.000 1.029 20 V CA -0.846 61.379 62.300 -0.124 0.000 0.874 20 V CB 1.821 33.501 31.823 -0.239 0.000 0.985 20 V HN 1.015 nan 8.190 nan 0.000 0.438 21 S N 2.644 118.385 115.700 0.069 0.000 2.651 21 S HA 0.674 5.144 4.470 0.000 0.000 0.291 21 S C -0.474 174.171 174.600 0.075 0.000 1.141 21 S CA -0.712 57.457 58.200 -0.052 0.000 1.027 21 S CB 1.747 64.870 63.200 -0.128 0.000 1.043 21 S HN 1.006 nan 8.310 nan 0.000 0.530 22 c N 2.660 121.239 118.600 -0.035 0.000 2.919 22 c HA 0.564 5.134 4.570 0.000 0.000 0.337 22 c C -0.555 173.473 174.090 -0.103 0.000 1.039 22 c CA -0.601 55.713 56.329 -0.025 0.000 1.373 22 c CB -0.477 41.995 42.510 -0.063 0.000 1.843 22 c HN 1.090 nan 8.230 nan 0.000 0.493 23 K N 4.131 124.469 120.400 -0.104 0.000 2.258 23 K HA 0.706 5.026 4.320 0.000 0.000 0.284 23 K C 0.118 176.663 176.600 -0.092 0.000 1.051 23 K CA 0.014 56.224 56.287 -0.128 0.000 0.923 23 K CB 1.114 33.549 32.500 -0.108 0.000 1.046 23 K HN 0.844 nan 8.250 nan 0.000 0.474 24 A N 2.588 125.346 122.820 -0.104 0.000 2.312 24 A HA 0.531 4.851 4.320 0.000 0.000 0.328 24 A C -0.913 176.630 177.584 -0.068 0.000 1.158 24 A CA -0.601 51.408 52.037 -0.048 0.000 0.821 24 A CB 0.978 20.024 19.000 0.077 0.000 1.170 24 A HN 0.753 nan 8.150 nan 0.000 0.490 25 S N 0.374 116.040 115.700 -0.058 0.000 2.720 25 S HA 0.753 5.223 4.470 0.000 0.000 0.278 25 S C -0.362 174.198 174.600 -0.066 0.000 1.172 25 S CA -0.006 58.160 58.200 -0.056 0.000 1.019 25 S CB 0.727 63.896 63.200 -0.051 0.000 1.049 25 S HN 2.697 nan 8.310 nan 0.000 0.483 26 G N 1.178 109.946 108.800 -0.053 0.000 2.841 26 G HA2 0.497 4.457 3.960 0.000 0.000 0.684 26 G HA3 0.497 4.457 3.960 0.000 0.000 0.684 26 G C 0.441 175.298 174.900 -0.072 0.000 1.273 26 G CA -0.077 44.979 45.100 -0.072 0.000 0.811 26 G HN 2.488 nan 8.290 nan 0.000 0.631 27 G N 0.199 108.967 108.800 -0.053 0.000 2.806 27 G HA2 0.242 4.202 3.960 0.000 0.000 0.236 27 G HA3 0.242 4.202 3.960 0.000 0.000 0.236 27 G C 0.375 175.307 174.900 0.053 0.000 1.387 27 G CA 0.502 45.580 45.100 -0.036 0.000 0.884 27 G HN 2.019 nan 8.290 nan 0.000 0.560 28 S N -0.479 115.306 115.700 0.142 0.000 2.508 28 S HA 0.548 5.018 4.470 0.000 0.000 0.284 28 S C 0.746 175.546 174.600 0.334 0.000 1.192 28 S CA 0.211 58.551 58.200 0.234 0.000 1.070 28 S CB 1.529 64.874 63.200 0.241 0.000 1.004 28 S HN 0.751 nan 8.310 nan 0.000 0.493 29 F N 3.276 123.294 119.950 0.113 0.000 2.094 29 F HA -0.058 4.469 4.527 0.000 0.000 0.291 29 F C 2.405 178.263 175.800 0.096 0.000 1.109 29 F CA 1.727 59.784 58.000 0.095 0.000 1.221 29 F CB -0.809 38.219 39.000 0.046 0.000 1.014 29 F HN 0.579 nan 8.300 nan 0.000 0.473 30 S N -0.368 115.358 115.700 0.044 0.000 2.372 30 S HA -0.261 4.209 4.470 0.000 0.000 0.227 30 S C 1.733 176.212 174.600 -0.202 0.000 1.044 30 S CA 2.130 60.264 58.200 -0.108 0.000 1.050 30 S CB -1.223 61.991 63.200 0.022 0.000 0.901 30 S HN 0.635 nan 8.310 nan 0.000 0.447 31 T N -1.310 113.107 114.554 -0.228 0.000 3.278 31 T HA 0.309 4.659 4.350 0.000 0.000 0.251 31 T C -0.442 173.783 174.700 -0.792 0.000 1.039 31 T CA -0.249 61.582 62.100 -0.449 0.000 0.935 31 T CB -0.435 68.141 68.868 -0.488 0.000 1.034 31 T HN 0.196 nan 8.240 nan 0.000 0.575 32 Y N 0.929 121.161 120.300 -0.114 0.000 2.425 32 Y HA 0.636 5.186 4.550 0.000 0.000 0.344 32 Y C 0.219 176.049 175.900 -0.116 0.000 0.969 32 Y CA -1.943 56.108 58.100 -0.082 0.000 1.052 32 Y CB 1.565 39.997 38.460 -0.046 0.000 1.215 32 Y HN 0.212 nan 8.280 nan 0.000 0.451 33 A N 4.338 127.206 122.820 0.080 0.000 2.451 33 A HA 0.392 4.712 4.320 0.000 0.000 0.266 33 A C -0.805 176.787 177.584 0.015 0.000 1.119 33 A CA -0.222 51.840 52.037 0.041 0.000 0.786 33 A CB -0.027 19.029 19.000 0.094 0.000 1.061 33 A HN 0.634 nan 8.150 nan 0.000 0.503 34 L N 3.526 124.714 121.223 -0.059 0.000 2.280 34 L HA 0.528 4.868 4.340 0.000 0.000 0.287 34 L C -0.180 176.584 176.870 -0.177 0.000 1.023 34 L CA 0.286 55.029 54.840 -0.163 0.000 0.819 34 L CB 1.051 43.012 42.059 -0.163 0.000 1.212 34 L HN 0.696 nan 8.230 nan 0.000 0.420 35 S N 3.923 119.408 115.700 -0.359 0.000 2.718 35 S HA 0.629 5.099 4.470 0.000 0.000 0.300 35 S C -1.437 172.800 174.600 -0.605 0.000 1.117 35 S CA -0.362 57.655 58.200 -0.305 0.000 1.002 35 S CB 1.389 64.459 63.200 -0.216 0.000 1.092 35 S HN 0.585 nan 8.310 nan 0.000 0.542 36 W N 0.887 121.984 121.300 -0.339 0.000 2.600 36 W HA 0.654 5.314 4.660 0.000 0.000 0.325 36 W C -1.249 175.097 176.519 -0.288 0.000 1.034 36 W CA -0.486 56.697 57.345 -0.270 0.000 1.226 36 W CB 1.375 30.711 29.460 -0.208 0.000 1.379 36 W HN 0.268 nan 8.180 nan 0.000 0.466 37 V N 4.363 124.338 119.914 0.101 0.000 2.709 37 V HA 0.606 4.726 4.120 0.000 0.000 0.308 37 V C -0.155 176.074 176.094 0.225 0.000 1.062 37 V CA -1.274 61.131 62.300 0.175 0.000 0.901 37 V CB 1.761 33.773 31.823 0.314 0.000 1.003 37 V HN 0.593 nan 8.190 nan 0.000 0.425 38 R N 3.174 123.709 120.500 0.058 0.000 2.902 38 R HA 0.854 5.194 4.340 0.000 0.000 0.258 38 R C -1.045 175.272 176.300 0.028 0.000 1.071 38 R CA -0.921 55.097 56.100 -0.136 0.000 1.024 38 R CB 2.297 32.188 30.300 -0.680 0.000 1.184 38 R HN 0.651 nan 8.270 nan 0.000 0.492 39 Q N 1.358 121.152 119.800 -0.010 0.000 2.309 39 Q HA 0.432 4.772 4.340 0.000 0.000 0.254 39 Q C -1.553 174.465 176.000 0.031 0.000 0.938 39 Q CA -0.518 55.331 55.803 0.078 0.000 0.789 39 Q CB 2.179 31.036 28.738 0.197 0.000 1.313 39 Q HN 0.860 nan 8.270 nan 0.000 0.438 40 A N 4.680 127.525 122.820 0.042 0.000 2.386 40 A HA 0.528 4.848 4.320 0.000 0.000 0.248 40 A C -2.309 175.317 177.584 0.070 0.000 1.082 40 A CA -1.048 51.023 52.037 0.057 0.000 0.789 40 A CB -0.157 18.886 19.000 0.072 0.000 1.025 40 A HN 0.588 nan 8.150 nan 0.000 0.490 41 P HA 0.206 nan 4.420 nan 0.000 0.262 41 P C 1.134 178.480 177.300 0.077 0.000 1.182 41 P CA 1.923 65.071 63.100 0.079 0.000 0.761 41 P CB 0.523 32.278 31.700 0.093 0.000 0.795 42 G N 2.264 111.106 108.800 0.071 0.000 2.435 42 G HA2 -0.268 3.692 3.960 0.000 0.000 0.245 42 G HA3 -0.268 3.692 3.960 0.000 0.000 0.245 42 G C 0.647 175.584 174.900 0.060 0.000 1.073 42 G CA -0.062 45.077 45.100 0.064 0.000 0.638 42 G HN 0.496 nan 8.290 nan 0.000 0.521 43 R N 1.166 121.706 120.500 0.066 0.000 2.519 43 R HA 0.620 4.960 4.340 0.000 0.000 0.244 43 R C 1.272 177.613 176.300 0.070 0.000 1.241 43 R CA 0.120 56.259 56.100 0.065 0.000 1.120 43 R CB -0.749 29.593 30.300 0.070 0.000 1.333 43 R HN 0.467 nan 8.270 nan 0.000 0.587 44 G N -0.279 108.566 108.800 0.075 0.000 2.525 44 G HA2 0.453 4.413 3.960 0.000 0.000 0.287 44 G HA3 0.453 4.413 3.960 0.000 0.000 0.287 44 G C -0.384 174.582 174.900 0.110 0.000 1.350 44 G CA -0.776 44.373 45.100 0.082 0.000 1.039 44 G HN 0.232 nan 8.290 nan 0.000 0.513 45 L N -0.023 121.275 121.223 0.126 0.000 2.371 45 L HA 0.422 4.762 4.340 0.000 0.000 0.272 45 L C 0.265 177.265 176.870 0.216 0.000 1.124 45 L CA -0.142 54.807 54.840 0.182 0.000 0.816 45 L CB 1.279 43.458 42.059 0.200 0.000 1.129 45 L HN 0.546 nan 8.230 nan 0.000 0.448 46 E N 2.664 123.010 120.200 0.243 0.000 2.265 46 E HA 0.113 4.463 4.350 0.000 0.000 0.262 46 E C -1.571 175.231 176.600 0.338 0.000 0.889 46 E CA -0.762 55.810 56.400 0.286 0.000 0.789 46 E CB 1.202 31.055 29.700 0.255 0.000 1.221 46 E HN 0.495 nan 8.360 nan 0.000 0.414 47 W N 6.709 128.152 121.300 0.238 0.000 2.251 47 W HA 0.109 4.769 4.660 0.000 0.000 0.327 47 W C 0.285 176.952 176.519 0.246 0.000 1.361 47 W CA 0.249 57.737 57.345 0.238 0.000 1.234 47 W CB 0.643 30.265 29.460 0.270 0.000 1.212 47 W HN 0.715 nan 8.180 nan 0.000 0.557 48 M N 4.397 123.667 119.600 -0.550 0.000 2.718 48 M HA 0.384 4.864 4.480 0.000 0.000 0.259 48 M C 1.030 176.768 176.300 -0.937 0.000 1.240 48 M CA 1.001 55.933 55.300 -0.613 0.000 1.210 48 M CB 0.144 32.297 32.600 -0.743 0.000 1.281 48 M HN 0.513 nan 8.290 nan 0.000 0.515 49 G N -0.873 107.119 108.800 -1.346 0.000 2.349 49 G HA2 0.530 4.490 3.960 0.000 0.000 0.294 49 G HA3 0.530 4.490 3.960 0.000 0.000 0.294 49 G C -1.728 172.967 174.900 -0.341 0.000 1.380 49 G CA -0.255 44.280 45.100 -0.942 0.000 0.811 49 G HN 0.382 nan 8.290 nan 0.000 0.519 50 G N -2.082 106.782 108.800 0.107 0.000 2.682 50 G HA2 0.883 4.843 3.960 0.000 0.000 0.290 50 G HA3 0.883 4.843 3.960 0.000 0.000 0.290 50 G C -1.362 173.628 174.900 0.150 0.000 1.425 50 G CA 0.308 45.537 45.100 0.215 0.000 0.807 50 G HN 1.785 nan 8.290 nan 0.000 0.482 51 V N -0.514 119.467 119.914 0.112 0.000 3.427 51 V HA 0.837 4.957 4.120 0.000 0.000 0.311 51 V C -2.351 173.736 176.094 -0.011 0.000 1.473 51 V CA -1.102 61.229 62.300 0.053 0.000 0.978 51 V CB 1.872 33.752 31.823 0.095 0.000 1.101 51 V HN 0.574 nan 8.190 nan 0.000 0.481 52 P HA 0.276 nan 4.420 nan 0.000 0.330 52 P C 1.157 178.417 177.300 -0.067 0.000 0.964 52 P CA 0.400 63.395 63.100 -0.174 0.000 1.508 52 P CB 0.400 31.796 31.700 -0.506 0.000 1.013 53 L N -0.033 121.137 121.223 -0.088 0.000 2.040 53 L HA -0.180 4.160 4.340 0.000 0.000 0.228 53 L C 1.147 178.007 176.870 -0.015 0.000 1.092 53 L CA 2.313 57.127 54.840 -0.043 0.000 0.805 53 L CB -1.140 40.879 42.059 -0.067 0.000 0.905 53 L HN -0.073 nan 8.230 nan 0.000 0.443 54 L N -1.146 120.064 121.223 -0.022 0.000 3.267 54 L HA 0.188 4.528 4.340 0.000 0.000 0.289 54 L C 0.243 177.112 176.870 -0.001 0.000 1.260 54 L CA 0.172 55.008 54.840 -0.007 0.000 1.034 54 L CB 0.026 42.077 42.059 -0.013 0.000 1.413 54 L HN 0.206 nan 8.230 nan 0.000 0.594 55 T N 0.655 115.210 114.554 0.002 0.000 3.795 55 T HA -0.224 4.126 4.350 0.000 0.000 0.370 55 T C 0.404 175.100 174.700 -0.007 0.000 0.761 55 T CA 0.672 62.781 62.100 0.014 0.000 1.923 55 T CB -1.878 67.015 68.868 0.042 0.000 1.795 55 T HN 0.246 nan 8.240 nan 0.000 0.762 56 I N 2.535 123.091 120.570 -0.024 0.000 2.421 56 I HA 0.180 4.350 4.170 0.000 0.000 0.291 56 I C 1.450 177.531 176.117 -0.060 0.000 1.089 56 I CA -0.353 60.924 61.300 -0.038 0.000 1.354 56 I CB 0.477 38.457 38.000 -0.033 0.000 1.413 56 I HN 0.346 nan 8.210 nan 0.000 0.513 57 T N 2.491 116.970 114.554 -0.126 0.000 2.902 57 T HA 0.335 4.685 4.350 0.000 0.000 0.280 57 T C -0.267 174.258 174.700 -0.290 0.000 0.992 57 T CA -0.911 61.025 62.100 -0.273 0.000 1.015 57 T CB 1.936 70.462 68.868 -0.571 0.000 1.044 57 T HN 0.682 nan 8.240 nan 0.000 0.520 58 N N 0.622 119.129 118.700 -0.321 0.000 2.572 58 N HA 0.306 5.046 4.740 0.000 0.000 0.287 58 N C -2.053 173.477 175.510 0.032 0.000 1.136 58 N CA -0.576 52.453 53.050 -0.034 0.000 0.900 58 N CB 1.189 39.832 38.487 0.260 0.000 1.484 58 N HN 0.546 nan 8.380 nan 0.000 0.526 59 Y N 1.158 121.571 120.300 0.189 0.000 2.429 59 Y HA 0.576 5.126 4.550 0.000 0.000 0.342 59 Y C 0.473 176.503 175.900 0.217 0.000 1.004 59 Y CA -1.107 57.051 58.100 0.098 0.000 1.075 59 Y CB 1.673 40.182 38.460 0.082 0.000 1.214 59 Y HN 0.484 nan 8.280 nan 0.000 0.455 60 A N 4.635 127.679 122.820 0.373 0.000 2.440 60 A HA 0.328 4.648 4.320 0.000 0.000 0.251 60 A C -1.703 176.077 177.584 0.326 0.000 1.089 60 A CA -1.134 51.181 52.037 0.464 0.000 0.779 60 A CB 0.068 19.387 19.000 0.532 0.000 1.022 60 A HN 0.642 nan 8.150 nan 0.000 0.492 61 P HA -0.233 nan 4.420 nan 0.000 0.216 61 P C 1.674 178.989 177.300 0.026 0.000 1.157 61 P CA 1.599 64.774 63.100 0.126 0.000 0.880 61 P CB 0.012 31.771 31.700 0.097 0.000 0.791 62 R N -1.129 119.322 120.500 -0.082 0.000 2.170 62 R HA -0.159 4.181 4.340 0.000 0.000 0.242 62 R C 1.237 177.235 176.300 -0.503 0.000 1.145 62 R CA 1.609 57.492 56.100 -0.360 0.000 0.984 62 R CB -0.497 29.439 30.300 -0.606 0.000 0.869 62 R HN 0.200 nan 8.270 nan 0.000 0.455 63 F N -0.149 119.812 119.950 0.017 0.000 2.720 63 F HA 0.254 4.781 4.527 0.000 0.000 0.301 63 F C 0.517 176.271 175.800 -0.078 0.000 1.103 63 F CA -0.432 57.543 58.000 -0.042 0.000 1.291 63 F CB 0.043 38.995 39.000 -0.079 0.000 1.086 63 F HN -0.147 nan 8.300 nan 0.000 0.592 64 Q N 0.785 120.660 119.800 0.124 0.000 2.308 64 Q HA 0.259 4.599 4.340 0.000 0.000 0.313 64 Q C 1.284 177.303 176.000 0.031 0.000 1.075 64 Q CA 1.268 57.124 55.803 0.087 0.000 0.995 64 Q CB 0.127 28.953 28.738 0.146 0.000 1.107 64 Q HN 0.604 nan 8.270 nan 0.000 0.380 65 G N 2.865 111.660 108.800 -0.008 0.000 2.175 65 G HA2 -0.315 3.645 3.960 0.000 0.000 0.244 65 G HA3 -0.315 3.645 3.960 0.000 0.000 0.244 65 G C 0.615 175.494 174.900 -0.035 0.000 0.982 65 G CA 0.398 45.492 45.100 -0.009 0.000 0.641 65 G HN 0.632 nan 8.290 nan 0.000 0.527 66 R N -0.835 119.630 120.500 -0.059 0.000 2.539 66 R HA 0.574 4.914 4.340 0.000 0.000 0.342 66 R C 0.415 176.645 176.300 -0.116 0.000 0.941 66 R CA -0.024 56.046 56.100 -0.051 0.000 1.146 66 R CB 0.423 30.732 30.300 0.013 0.000 1.541 66 R HN 0.432 nan 8.270 nan 0.000 0.525 67 I N 0.590 121.015 120.570 -0.242 0.000 2.740 67 I HA 0.462 4.632 4.170 0.000 0.000 0.303 67 I C -1.378 174.397 176.117 -0.570 0.000 1.044 67 I CA -0.655 60.402 61.300 -0.406 0.000 1.064 67 I CB 2.602 40.302 38.000 -0.500 0.000 1.249 67 I HN -0.024 nan 8.210 nan 0.000 0.433 68 T N 7.300 121.617 114.554 -0.394 0.000 3.170 68 T HA 0.493 4.843 4.350 0.000 0.000 0.315 68 T C -0.631 174.046 174.700 -0.038 0.000 0.967 68 T CA -0.263 61.730 62.100 -0.177 0.000 1.024 68 T CB 0.807 69.625 68.868 -0.083 0.000 1.018 68 T HN 0.270 nan 8.240 nan 0.000 0.449 69 I N 3.698 124.393 120.570 0.209 0.000 2.404 69 I HA 0.615 4.785 4.170 0.000 0.000 0.293 69 I C 0.632 176.885 176.117 0.226 0.000 0.992 69 I CA -0.601 60.822 61.300 0.206 0.000 1.149 69 I CB 1.906 40.099 38.000 0.323 0.000 1.315 69 I HN 0.696 nan 8.210 nan 0.000 0.446 70 T N 2.279 116.973 114.554 0.234 0.000 2.838 70 T HA 0.906 5.256 4.350 0.000 0.000 0.292 70 T C -0.871 174.031 174.700 0.336 0.000 1.113 70 T CA -0.948 61.293 62.100 0.235 0.000 1.008 70 T CB 2.273 71.246 68.868 0.175 0.000 1.259 70 T HN 0.713 nan 8.240 nan 0.000 0.520 71 A N 0.723 123.734 122.820 0.317 0.000 2.455 71 A HA 0.658 4.978 4.320 0.000 0.000 0.300 71 A C -1.424 176.400 177.584 0.400 0.000 1.040 71 A CA -0.689 51.606 52.037 0.430 0.000 0.697 71 A CB 1.730 20.957 19.000 0.378 0.000 1.265 71 A HN 0.848 nan 8.150 nan 0.000 0.407 72 D N 1.911 122.554 120.400 0.404 0.000 2.473 72 D HA 0.265 4.905 4.640 0.000 0.000 0.226 72 D C 1.003 177.391 176.300 0.146 0.000 1.089 72 D CA -0.378 53.770 54.000 0.247 0.000 0.883 72 D CB 0.707 41.653 40.800 0.243 0.000 1.029 72 D HN 0.562 nan 8.370 nan 0.000 0.517 73 R N 1.296 121.946 120.500 0.250 0.000 2.193 73 R HA -0.076 4.265 4.340 0.000 0.000 0.229 73 R C 1.890 178.213 176.300 0.038 0.000 1.110 73 R CA 0.828 57.076 56.100 0.247 0.000 0.988 73 R CB 0.123 30.576 30.300 0.256 0.000 0.871 73 R HN 0.263 nan 8.270 nan 0.000 0.458 74 S N -0.075 115.638 115.700 0.022 0.000 2.383 74 S HA -0.097 4.373 4.470 0.000 0.000 0.227 74 S C 1.853 176.414 174.600 -0.065 0.000 1.026 74 S CA 1.773 59.968 58.200 -0.007 0.000 0.981 74 S CB 0.007 63.214 63.200 0.012 0.000 0.818 74 S HN 0.567 nan 8.310 nan 0.000 0.472 75 T N -1.975 112.511 114.554 -0.113 0.000 3.085 75 T HA 0.327 4.677 4.350 0.000 0.000 0.264 75 T C 0.449 174.947 174.700 -0.338 0.000 1.019 75 T CA 0.281 62.288 62.100 -0.156 0.000 0.910 75 T CB 0.056 68.880 68.868 -0.073 0.000 1.059 75 T HN 0.052 nan 8.240 nan 0.000 0.542 76 S N 0.892 116.200 115.700 -0.654 0.000 3.641 76 S HA -0.139 4.331 4.470 0.000 0.000 0.346 76 S C 0.206 174.134 174.600 -1.119 0.000 1.074 76 S CA 0.894 58.281 58.200 -1.355 0.000 1.026 76 S CB -2.148 60.678 63.200 -0.622 0.000 0.908 76 S HN 0.839 nan 8.310 nan 0.000 0.479 77 T N 1.351 115.461 114.554 -0.739 0.000 2.856 77 T HA 0.758 5.108 4.350 0.000 0.000 0.283 77 T C 0.055 174.704 174.700 -0.084 0.000 1.008 77 T CA 0.046 61.933 62.100 -0.355 0.000 0.997 77 T CB 1.938 70.598 68.868 -0.345 0.000 0.992 77 T HN 0.533 nan 8.240 nan 0.000 0.454 78 A N 2.328 125.126 122.820 -0.038 0.000 2.340 78 A HA 0.833 5.153 4.320 0.000 0.000 0.331 78 A C -1.673 175.898 177.584 -0.022 0.000 1.140 78 A CA -0.711 51.442 52.037 0.194 0.000 0.801 78 A CB 0.810 19.999 19.000 0.315 0.000 1.234 78 A HN 0.825 nan 8.150 nan 0.000 0.469 79 Y N 0.469 120.949 120.300 0.300 0.000 2.391 79 Y HA 0.541 5.091 4.550 0.000 0.000 0.341 79 Y C -0.426 175.420 175.900 -0.090 0.000 0.965 79 Y CA -0.665 57.507 58.100 0.121 0.000 1.067 79 Y CB 2.206 40.690 38.460 0.040 0.000 1.199 79 Y HN 0.625 nan 8.280 nan 0.000 0.450 80 L N 3.801 124.802 121.223 -0.370 0.000 2.298 80 L HA 0.570 4.910 4.340 0.000 0.000 0.284 80 L C -0.681 175.899 176.870 -0.484 0.000 1.013 80 L CA -0.341 54.020 54.840 -0.798 0.000 0.824 80 L CB 1.299 42.186 42.059 -1.954 0.000 1.221 80 L HN 0.736 nan 8.230 nan 0.000 0.418 81 E N 4.149 124.150 120.200 -0.332 0.000 2.227 81 E HA 0.736 5.086 4.350 0.000 0.000 0.268 81 E C -1.899 174.543 176.600 -0.264 0.000 0.907 81 E CA -0.767 55.481 56.400 -0.253 0.000 0.786 81 E CB 1.397 31.002 29.700 -0.159 0.000 1.191 81 E HN 0.588 nan 8.360 nan 0.000 0.411 82 L N 3.210 124.433 121.223 0.000 0.000 2.666 82 L HA 0.312 4.652 4.340 0.000 0.000 0.259 82 L C -0.927 175.962 176.870 0.031 0.000 0.919 82 L CA -0.479 54.372 54.840 0.018 0.000 0.927 82 L CB 1.662 43.723 42.059 0.002 0.000 1.423 82 L HN 0.644 nan 8.230 nan 0.000 0.426 83 R N 1.682 122.213 120.500 0.051 0.000 2.787 83 R HA 0.719 5.059 4.340 0.000 0.000 0.271 83 R C -2.318 174.022 176.300 0.067 0.000 0.993 83 R CA -1.734 54.396 56.100 0.049 0.000 0.993 83 R CB 0.998 31.326 30.300 0.047 0.000 1.155 83 R HN 0.213 nan 8.270 nan 0.000 0.486 84 P HA -0.185 nan 4.420 nan 0.000 0.220 84 P C 0.744 178.099 177.300 0.092 0.000 1.144 84 P CA 1.202 64.347 63.100 0.074 0.000 0.800 84 P CB 0.190 31.920 31.700 0.050 0.000 0.772 85 E N -0.212 120.039 120.200 0.085 0.000 2.347 85 E HA -0.142 4.208 4.350 0.000 0.000 0.196 85 E C 1.186 177.866 176.600 0.134 0.000 1.008 85 E CA 0.889 57.347 56.400 0.096 0.000 0.852 85 E CB -0.827 28.919 29.700 0.076 0.000 0.783 85 E HN 0.173 nan 8.360 nan 0.000 0.505 86 D N -0.189 120.303 120.400 0.154 0.000 2.355 86 D HA -0.035 4.605 4.640 0.000 0.000 0.218 86 D C -0.114 176.342 176.300 0.260 0.000 1.004 86 D CA 0.418 54.552 54.000 0.224 0.000 0.880 86 D CB -0.045 40.876 40.800 0.201 0.000 0.911 86 D HN 0.056 nan 8.370 nan 0.000 0.528 87 T N 1.595 116.266 114.554 0.194 0.000 2.792 87 T HA 0.368 4.718 4.350 0.000 0.000 0.286 87 T C 0.251 175.065 174.700 0.190 0.000 0.970 87 T CA 0.137 62.356 62.100 0.199 0.000 1.187 87 T CB 0.571 69.546 68.868 0.178 0.000 0.915 87 T HN 0.166 nan 8.240 nan 0.000 0.529 88 A N 3.397 126.359 122.820 0.237 0.000 2.456 88 A HA 0.611 4.931 4.320 0.000 0.000 0.294 88 A C -1.308 176.351 177.584 0.125 0.000 1.057 88 A CA -0.772 51.327 52.037 0.103 0.000 0.623 88 A CB 0.809 19.757 19.000 -0.088 0.000 1.338 88 A HN 0.524 nan 8.150 nan 0.000 0.464 89 V N 1.168 121.061 119.914 -0.036 0.000 2.370 89 V HA 0.452 4.573 4.120 0.000 0.000 0.279 89 V C -1.306 174.648 176.094 -0.234 0.000 1.029 89 V CA -0.117 62.128 62.300 -0.091 0.000 0.870 89 V CB 0.553 32.254 31.823 -0.204 0.000 0.984 89 V HN 0.616 nan 8.190 nan 0.000 0.451 90 Y N 4.793 124.994 120.300 -0.166 0.000 2.335 90 Y HA 0.566 5.116 4.550 0.000 0.000 0.339 90 Y C -0.232 175.666 175.900 -0.004 0.000 0.987 90 Y CA -0.815 57.282 58.100 -0.005 0.000 1.140 90 Y CB 0.851 39.346 38.460 0.058 0.000 1.173 90 Y HN 0.527 nan 8.280 nan 0.000 0.486 91 Y N 1.899 122.392 120.300 0.322 0.000 2.409 91 Y HA 0.529 5.079 4.550 0.000 0.000 0.339 91 Y C 0.331 176.165 175.900 -0.110 0.000 1.033 91 Y CA -1.264 56.958 58.100 0.203 0.000 1.094 91 Y CB 1.188 39.851 38.460 0.339 0.000 1.210 91 Y HN 0.676 nan 8.280 nan 0.000 0.456 92 c N 0.697 119.088 118.600 -0.347 0.000 2.351 92 c HA 1.002 5.572 4.570 0.000 0.000 0.359 92 c C -0.016 173.657 174.090 -0.696 0.000 1.193 92 c CA -0.864 54.813 56.329 -1.088 0.000 2.270 92 c CB 0.330 41.968 42.510 -1.453 0.000 2.369 92 c HN 1.002 nan 8.230 nan 0.000 0.553 93 A N 2.244 124.517 122.820 -0.913 0.000 2.488 93 A HA 0.775 5.095 4.320 0.000 0.000 0.295 93 A C -0.709 176.423 177.584 -0.752 0.000 1.045 93 A CA -0.474 50.922 52.037 -1.069 0.000 0.703 93 A CB 1.071 18.859 19.000 -2.019 0.000 1.271 93 A HN 1.024 nan 8.150 nan 0.000 0.400 94 R N 1.968 122.223 120.500 -0.409 0.000 2.532 94 R HA 0.406 4.746 4.340 0.000 0.000 0.295 94 R C 0.106 176.402 176.300 -0.007 0.000 0.968 94 R CA -0.334 55.682 56.100 -0.141 0.000 0.916 94 R CB 1.039 31.340 30.300 0.002 0.000 1.124 94 R HN 0.970 nan 8.270 nan 0.000 0.463 95 E N 2.194 122.456 120.200 0.103 0.000 2.418 95 E HA 0.160 4.510 4.350 0.000 0.000 0.261 95 E C -0.096 176.523 176.600 0.031 0.000 1.070 95 E CA -0.410 56.070 56.400 0.133 0.000 0.931 95 E CB 0.645 30.447 29.700 0.170 0.000 0.954 95 E HN 0.675 nan 8.360 nan 0.000 0.439 96 G N 0.749 109.517 108.800 -0.054 0.000 2.543 96 G HA2 0.493 4.453 3.960 0.000 0.000 0.290 96 G HA3 0.493 4.453 3.960 0.000 0.000 0.290 96 G C -0.585 174.291 174.900 -0.039 0.000 1.310 96 G CA -0.043 44.987 45.100 -0.118 0.000 1.025 96 G HN 0.753 nan 8.290 nan 0.000 0.502 97 T N -3.747 110.784 114.554 -0.038 0.000 2.916 97 T HA 0.613 4.963 4.350 0.000 0.000 0.305 97 T C -0.680 174.021 174.700 0.003 0.000 1.119 97 T CA -0.619 61.476 62.100 -0.009 0.000 1.008 97 T CB 1.985 70.813 68.868 -0.067 0.000 1.129 97 T HN 0.625 nan 8.240 nan 0.000 0.480 98 T N -0.029 114.537 114.554 0.021 0.000 2.885 98 T HA 0.638 4.988 4.350 0.000 0.000 0.285 98 T C 1.236 175.949 174.700 0.022 0.000 1.019 98 T CA 0.998 63.106 62.100 0.014 0.000 1.010 98 T CB 0.584 69.458 68.868 0.010 0.000 1.022 98 T HN 1.983 nan 8.240 nan 0.000 0.466 99 G N 3.052 111.861 108.800 0.016 0.000 2.238 99 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 99 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 99 G C 0.269 175.179 174.900 0.017 0.000 0.996 99 G CA -0.331 44.779 45.100 0.018 0.000 0.632 99 G HN 0.747 nan 8.290 nan 0.000 0.503 100 F N 1.826 121.751 119.950 -0.041 0.000 2.495 100 F HA 0.352 4.879 4.527 0.000 0.000 0.370 100 F C 1.762 177.551 175.800 -0.020 0.000 1.117 100 F CA -0.001 57.912 58.000 -0.145 0.000 1.060 100 F CB 0.610 39.431 39.000 -0.297 0.000 1.065 100 F HN 0.240 nan 8.300 nan 0.000 0.571 101 A N 3.176 125.971 122.820 -0.041 0.000 2.044 101 A HA 0.064 4.384 4.320 0.000 0.000 0.213 101 A C 0.473 177.900 177.584 -0.262 0.000 1.169 101 A CA 0.327 52.239 52.037 -0.209 0.000 0.724 101 A CB 0.055 18.749 19.000 -0.511 0.000 0.840 101 A HN 0.616 nan 8.150 nan 0.000 0.463 102 H N -2.100 116.994 119.070 0.039 0.000 2.495 102 H HA 0.457 5.013 4.556 0.000 0.000 0.348 102 H C -1.661 173.585 175.328 -0.138 0.000 1.113 102 H CA -0.818 55.252 56.048 0.037 0.000 1.195 102 H CB 0.713 30.448 29.762 -0.044 0.000 1.521 102 H HN 0.423 nan 8.280 nan 0.000 0.509 103 W N 0.588 121.923 121.300 0.058 0.000 2.936 103 W HA 0.513 5.173 4.660 0.000 0.000 0.338 103 W C 0.569 177.104 176.519 0.027 0.000 1.121 103 W CA -0.827 56.514 57.345 -0.007 0.000 1.209 103 W CB 1.483 30.903 29.460 -0.066 0.000 1.420 103 W HN 0.732 nan 8.180 nan 0.000 0.516 104 G N 1.126 110.077 108.800 0.250 0.000 2.580 104 G HA2 0.262 4.222 3.960 0.000 0.000 0.278 104 G HA3 0.262 4.222 3.960 0.000 0.000 0.278 104 G C 0.694 175.768 174.900 0.288 0.000 1.212 104 G CA -0.385 44.825 45.100 0.183 0.000 0.939 104 G HN 0.523 nan 8.290 nan 0.000 0.513 105 Q N -0.307 119.607 119.800 0.189 0.000 2.364 105 Q HA 0.189 4.529 4.340 0.000 0.000 0.207 105 Q C 0.873 176.988 176.000 0.192 0.000 0.970 105 Q CA 1.135 57.050 55.803 0.186 0.000 0.888 105 Q CB -0.418 28.380 28.738 0.099 0.000 0.951 105 Q HN 1.846 nan 8.270 nan 0.000 0.469 106 G N 0.078 108.951 108.800 0.122 0.000 2.712 106 G HA2 -0.113 3.847 3.960 0.000 0.000 0.686 106 G HA3 -0.113 3.847 3.960 0.000 0.000 0.686 106 G C -0.927 173.925 174.900 -0.080 0.000 1.181 106 G CA -0.270 44.722 45.100 -0.179 0.000 0.762 106 G HN 0.210 nan 8.290 nan 0.000 0.641 107 T N 1.830 116.349 114.554 -0.058 0.000 2.840 107 T HA 0.518 4.868 4.350 0.000 0.000 0.287 107 T C -0.050 174.670 174.700 0.033 0.000 0.991 107 T CA -0.464 61.644 62.100 0.013 0.000 0.964 107 T CB 1.613 70.517 68.868 0.060 0.000 0.954 107 T HN 1.212 nan 8.240 nan 0.000 0.438 108 L N 5.463 126.690 121.223 0.006 0.000 2.315 108 L HA 0.588 4.928 4.340 0.000 0.000 0.283 108 L C -0.827 176.063 176.870 0.034 0.000 1.089 108 L CA -0.060 54.798 54.840 0.030 0.000 0.833 108 L CB 0.357 42.410 42.059 -0.011 0.000 1.170 108 L HN 0.423 nan 8.230 nan 0.000 0.442 109 V N 4.791 124.763 119.914 0.097 0.000 2.384 109 V HA 0.482 4.602 4.120 0.000 0.000 0.287 109 V C 0.042 176.188 176.094 0.086 0.000 1.020 109 V CA -0.415 61.898 62.300 0.021 0.000 0.850 109 V CB 1.742 33.469 31.823 -0.158 0.000 0.987 109 V HN 0.874 nan 8.190 nan 0.000 0.436 110 T N 4.704 119.297 114.554 0.066 0.000 2.758 110 T HA 0.503 4.853 4.350 0.000 0.000 0.285 110 T C -0.303 174.489 174.700 0.155 0.000 0.981 110 T CA -0.402 61.774 62.100 0.127 0.000 0.965 110 T CB 1.452 70.385 68.868 0.108 0.000 0.927 110 T HN 0.311 nan 8.240 nan 0.000 0.448 111 V N 3.323 123.336 119.914 0.165 0.000 2.311 111 V HA 0.741 4.861 4.120 0.000 0.000 0.275 111 V C 0.183 176.371 176.094 0.156 0.000 1.022 111 V CA -0.353 62.028 62.300 0.134 0.000 0.830 111 V CB 0.767 32.649 31.823 0.099 0.000 1.012 111 V HN 0.965 nan 8.190 nan 0.000 0.452 112 S N 3.009 118.803 115.700 0.157 0.000 2.615 112 S HA 0.496 4.967 4.470 0.000 0.000 0.269 112 S C 0.479 175.072 174.600 -0.012 0.000 1.161 112 S CA 0.197 58.444 58.200 0.078 0.000 0.817 112 S CB 2.148 65.431 63.200 0.139 0.000 1.131 112 S HN 0.851 nan 8.310 nan 0.000 0.467 113 S N 0.821 116.450 115.700 -0.119 0.000 2.559 113 S HA 0.577 5.047 4.470 0.000 0.000 0.226 113 S C 0.668 175.130 174.600 -0.230 0.000 1.000 113 S CA 0.207 58.334 58.200 -0.123 0.000 0.948 113 S CB 0.106 63.255 63.200 -0.086 0.000 0.870 113 S HN 1.122 nan 8.310 nan 0.000 0.497 114 A N 1.715 124.246 122.820 -0.482 0.000 2.366 114 A HA 0.658 4.978 4.320 0.000 0.000 0.249 114 A C 0.397 177.665 177.584 -0.527 0.000 1.084 114 A CA -0.279 51.360 52.037 -0.664 0.000 0.794 114 A CB 0.241 18.517 19.000 -1.207 0.000 1.034 114 A HN 0.371 nan 8.150 nan 0.000 0.491 115 S N 0.094 115.640 115.700 -0.257 0.000 2.578 115 S HA 0.441 4.911 4.470 0.000 0.000 0.283 115 S C 0.306 175.014 174.600 0.179 0.000 1.195 115 S CA -0.467 57.724 58.200 -0.014 0.000 1.050 115 S CB 1.130 64.332 63.200 0.004 0.000 1.012 115 S HN 0.770 nan 8.310 nan 0.000 0.511 116 T N 3.351 118.086 114.554 0.301 0.000 2.933 116 T HA 0.143 4.493 4.350 0.000 0.000 0.306 116 T C 0.055 174.926 174.700 0.285 0.000 1.045 116 T CA 0.502 62.831 62.100 0.382 0.000 1.143 116 T CB -0.095 68.922 68.868 0.248 0.000 1.003 116 T HN 0.518 nan 8.240 nan 0.000 0.540 117 K N 1.349 121.951 120.400 0.335 0.000 2.561 117 K HA 0.482 4.802 4.320 0.000 0.000 0.254 117 K C -0.074 176.630 176.600 0.173 0.000 0.942 117 K CA -0.700 55.717 56.287 0.216 0.000 0.818 117 K CB 1.460 34.060 32.500 0.166 0.000 1.306 117 K HN 0.748 nan 8.250 nan 0.000 0.435 118 G N 3.352 112.227 108.800 0.124 0.000 2.572 118 G HA2 0.413 4.373 3.960 0.000 0.000 0.261 118 G HA3 0.413 4.373 3.960 0.000 0.000 0.261 118 G C -2.481 172.411 174.900 -0.014 0.000 1.197 118 G CA -0.911 44.212 45.100 0.039 0.000 0.870 118 G HN 0.439 nan 8.290 nan 0.000 0.548 119 P HA 0.338 nan 4.420 nan 0.000 0.283 119 P C -0.579 176.665 177.300 -0.093 0.000 1.271 119 P CA -0.518 62.578 63.100 -0.007 0.000 0.841 119 P CB 1.881 33.590 31.700 0.014 0.000 1.122 120 S N -0.143 115.473 115.700 -0.139 0.000 2.585 120 S HA 0.424 4.894 4.470 0.000 0.000 0.277 120 S C -0.051 174.197 174.600 -0.587 0.000 1.241 120 S CA -0.589 57.367 58.200 -0.407 0.000 1.041 120 S CB 0.770 63.685 63.200 -0.475 0.000 0.987 120 S HN 0.234 nan 8.310 nan 0.000 0.512 121 V N 3.629 123.132 119.914 -0.684 0.000 2.376 121 V HA 0.476 4.596 4.120 0.000 0.000 0.287 121 V C -1.238 174.538 176.094 -0.529 0.000 1.015 121 V CA -0.547 61.473 62.300 -0.467 0.000 0.834 121 V CB 0.261 31.932 31.823 -0.254 0.000 1.001 121 V HN 0.727 nan 8.190 nan 0.000 0.428 122 F N 6.311 126.281 119.950 0.033 0.000 2.480 122 F HA 0.649 5.176 4.527 0.000 0.000 0.329 122 F C -1.987 173.846 175.800 0.056 0.000 1.091 122 F CA -2.926 55.099 58.000 0.041 0.000 0.972 122 F CB 1.766 40.792 39.000 0.043 0.000 1.150 122 F HN 0.274 nan 8.300 nan 0.000 0.467 123 P HA 0.216 nan 4.420 nan 0.000 0.275 123 P C -0.884 176.525 177.300 0.181 0.000 1.228 123 P CA -0.174 63.039 63.100 0.188 0.000 0.786 123 P CB 1.504 33.298 31.700 0.157 0.000 0.927 124 L N 2.020 123.351 121.223 0.180 0.000 2.435 124 L HA 0.411 4.751 4.340 0.000 0.000 0.253 124 L C 0.723 177.663 176.870 0.117 0.000 1.087 124 L CA -0.823 54.103 54.840 0.143 0.000 0.950 124 L CB 0.714 42.869 42.059 0.160 0.000 1.304 124 L HN 0.387 nan 8.230 nan 0.000 0.453 125 A N 4.579 127.457 122.820 0.095 0.000 2.477 125 A HA 0.488 4.808 4.320 0.000 0.000 0.246 125 A C -2.015 175.597 177.584 0.046 0.000 1.078 125 A CA -0.887 51.196 52.037 0.076 0.000 0.770 125 A CB -0.346 18.697 19.000 0.071 0.000 1.011 125 A HN 0.389 nan 8.150 nan 0.000 0.494 126 P HA 0.077 nan 4.420 nan 0.000 0.268 126 P C 0.134 177.443 177.300 0.014 0.000 1.204 126 P CA 0.029 63.132 63.100 0.005 0.000 0.768 126 P CB 0.892 32.583 31.700 -0.015 0.000 0.842 127 S N 1.395 117.099 115.700 0.007 0.000 2.593 127 S HA 0.061 4.531 4.470 0.000 0.000 0.269 127 S C 1.563 176.169 174.600 0.010 0.000 1.334 127 S CA 0.034 58.240 58.200 0.010 0.000 1.015 127 S CB 0.396 63.600 63.200 0.006 0.000 0.912 127 S HN 0.544 nan 8.310 nan 0.000 0.541 128 S N 2.168 117.875 115.700 0.011 0.000 2.406 128 S HA 0.021 4.491 4.470 0.000 0.000 0.224 128 S C 1.780 176.385 174.600 0.008 0.000 1.030 128 S CA 0.493 58.701 58.200 0.012 0.000 0.958 128 S CB -0.373 62.834 63.200 0.013 0.000 0.811 128 S HN 0.692 nan 8.310 nan 0.000 0.489 129 K N 1.670 122.074 120.400 0.006 0.000 2.034 129 K HA -0.027 4.293 4.320 0.000 0.000 0.214 129 K C 1.567 178.169 176.600 0.003 0.000 1.051 129 K CA 0.912 57.202 56.287 0.005 0.000 0.931 129 K CB -1.124 31.378 32.500 0.003 0.000 0.715 129 K HN 0.402 nan 8.250 nan 0.000 0.446 134 S N 1.973 117.675 115.700 0.004 0.000 2.881 134 S HA 0.506 4.976 4.470 0.000 0.000 0.228 134 S C 1.211 175.813 174.600 0.003 0.000 0.965 134 S CA 0.517 58.720 58.200 0.004 0.000 0.998 134 S CB -0.419 62.783 63.200 0.003 0.000 0.795 134 S HN 1.095 nan 8.310 nan 0.000 0.518 135 G N -0.238 108.564 108.800 0.003 0.000 2.498 135 G HA2 0.410 4.370 3.960 0.000 0.000 0.651 135 G HA3 0.410 4.370 3.960 0.000 0.000 0.651 135 G C 0.121 175.021 174.900 -0.001 0.000 1.284 135 G CA -0.736 44.365 45.100 0.002 0.000 0.950 135 G HN 1.229 nan 8.290 nan 0.000 0.511 136 G N -1.889 106.910 108.800 -0.002 0.000 2.498 136 G HA2 0.289 4.250 3.960 0.000 0.000 0.251 136 G HA3 0.289 4.250 3.960 0.000 0.000 0.251 136 G C 0.228 175.121 174.900 -0.011 0.000 1.170 136 G CA 0.835 45.932 45.100 -0.005 0.000 0.944 136 G HN 2.207 nan 8.290 nan 0.000 0.567 137 T N 1.196 115.741 114.554 -0.015 0.000 2.824 137 T HA 0.761 5.111 4.350 0.000 0.000 0.280 137 T C 0.353 175.032 174.700 -0.034 0.000 0.995 137 T CA 0.691 62.774 62.100 -0.027 0.000 1.009 137 T CB 1.546 70.399 68.868 -0.025 0.000 0.955 137 T HN 1.769 nan 8.240 nan 0.000 0.452 138 A N 1.886 124.673 122.820 -0.056 0.000 2.374 138 A HA 0.932 5.252 4.320 0.000 0.000 0.317 138 A C -0.615 176.904 177.584 -0.108 0.000 1.094 138 A CA -0.903 51.094 52.037 -0.067 0.000 0.765 138 A CB 1.276 20.237 19.000 -0.066 0.000 1.268 138 A HN 1.051 nan 8.150 nan 0.000 0.438 139 A N 0.998 123.761 122.820 -0.095 0.000 2.371 139 A HA 0.795 5.115 4.320 0.000 0.000 0.311 139 A C -0.742 176.769 177.584 -0.121 0.000 1.068 139 A CA -0.455 51.511 52.037 -0.117 0.000 0.744 139 A CB 0.742 19.714 19.000 -0.047 0.000 1.239 139 A HN 1.922 nan 8.150 nan 0.000 0.435 140 L N -0.329 120.777 121.223 -0.194 0.000 2.341 140 L HA 1.107 5.447 4.340 0.000 0.000 0.254 140 L C 0.125 176.956 176.870 -0.064 0.000 1.040 140 L CA -0.138 54.625 54.840 -0.128 0.000 0.837 140 L CB 1.476 43.410 42.059 -0.209 0.000 1.425 140 L HN 1.315 nan 8.230 nan 0.000 0.414 141 G N -1.511 107.397 108.800 0.181 0.000 2.490 141 G HA2 0.567 4.527 3.960 0.000 0.000 0.308 141 G HA3 0.567 4.527 3.960 0.000 0.000 0.308 141 G C -2.064 173.138 174.900 0.502 0.000 1.286 141 G CA -0.323 45.054 45.100 0.461 0.000 0.825 141 G HN 0.814 nan 8.290 nan 0.000 0.479 142 c N -0.506 118.335 118.600 0.402 0.000 2.608 142 c HA 0.649 5.219 4.570 0.000 0.000 0.325 142 c C -0.634 173.565 174.090 0.182 0.000 1.147 142 c CA -0.595 55.852 56.329 0.197 0.000 1.359 142 c CB 0.771 43.268 42.510 -0.021 0.000 1.912 142 c HN 0.828 nan 8.230 nan 0.000 0.466 143 L N 4.417 125.752 121.223 0.185 0.000 2.257 143 L HA 0.647 4.987 4.340 0.000 0.000 0.290 143 L C -0.516 176.448 176.870 0.156 0.000 1.044 143 L CA 0.256 55.223 54.840 0.212 0.000 0.810 143 L CB 0.922 43.157 42.059 0.293 0.000 1.193 143 L HN 0.514 nan 8.230 nan 0.000 0.425 144 V N 6.121 126.123 119.914 0.147 0.000 2.288 144 V HA 0.396 4.516 4.120 0.000 0.000 0.266 144 V C 0.187 176.424 176.094 0.239 0.000 1.048 144 V CA -0.525 61.840 62.300 0.109 0.000 0.842 144 V CB 0.605 32.465 31.823 0.062 0.000 1.064 144 V HN 0.769 nan 8.190 nan 0.000 0.472 145 K N 2.841 123.361 120.400 0.200 0.000 2.208 145 K HA 0.461 4.781 4.320 0.000 0.000 0.247 145 K C -0.561 176.157 176.600 0.197 0.000 0.953 145 K CA -0.582 55.846 56.287 0.234 0.000 0.837 145 K CB 1.093 33.773 32.500 0.300 0.000 1.131 145 K HN 0.590 nan 8.250 nan 0.000 0.431 146 D N 2.204 122.676 120.400 0.120 0.000 2.927 146 D HA -0.235 4.405 4.640 0.000 0.000 0.236 146 D C -1.194 175.169 176.300 0.105 0.000 1.163 146 D CA 1.249 55.286 54.000 0.062 0.000 0.801 146 D CB -1.416 39.432 40.800 0.081 0.000 0.975 146 D HN 0.485 nan 8.370 nan 0.000 0.413 147 Y N -1.449 118.885 120.300 0.058 0.000 2.602 147 Y HA 0.814 5.364 4.550 0.000 0.000 0.342 147 Y C -0.928 175.098 175.900 0.209 0.000 1.029 147 Y CA -1.809 56.273 58.100 -0.031 0.000 1.080 147 Y CB 1.690 39.949 38.460 -0.335 0.000 1.284 147 Y HN -0.012 nan 8.280 nan 0.000 0.485 148 F N 3.458 123.543 119.950 0.226 0.000 2.654 148 F HA 0.651 5.178 4.527 0.000 0.000 0.314 148 F C -3.134 172.923 175.800 0.429 0.000 1.116 148 F CA -1.937 56.262 58.000 0.333 0.000 1.017 148 F CB 2.361 41.468 39.000 0.177 0.000 1.285 148 F HN 0.460 nan 8.300 nan 0.000 0.448 149 P HA 0.269 nan 4.420 nan 0.000 0.325 149 P C -0.955 176.311 177.300 -0.055 0.000 1.298 149 P CA -0.243 62.356 63.100 -0.835 0.000 0.771 149 P CB 1.258 32.246 31.700 -1.187 0.000 1.389 150 E N 0.273 120.288 120.200 -0.309 0.000 2.392 150 E HA 0.246 4.596 4.350 0.000 0.000 0.259 150 E C -1.734 174.805 176.600 -0.102 0.000 1.108 150 E CA -0.956 55.325 56.400 -0.198 0.000 0.916 150 E CB -0.125 29.317 29.700 -0.430 0.000 0.989 150 E HN 0.416 nan 8.360 nan 0.000 0.432 151 P HA 0.399 nan 4.420 nan 0.000 0.293 151 P C -1.131 176.154 177.300 -0.024 0.000 1.305 151 P CA -0.620 62.460 63.100 -0.033 0.000 0.874 151 P CB 1.781 33.445 31.700 -0.059 0.000 1.288 152 V N -0.417 119.426 119.914 -0.119 0.000 2.876 152 V HA 0.655 4.775 4.120 0.000 0.000 0.312 152 V C -0.695 175.314 176.094 -0.142 0.000 1.085 152 V CA -0.389 61.776 62.300 -0.225 0.000 0.945 152 V CB 2.140 33.564 31.823 -0.665 0.000 1.017 152 V HN 0.936 nan 8.190 nan 0.000 0.428 153 T N 2.774 117.253 114.554 -0.126 0.000 2.885 153 T HA 0.890 5.240 4.350 0.000 0.000 0.285 153 T C -0.773 173.861 174.700 -0.111 0.000 1.019 153 T CA -0.607 61.439 62.100 -0.092 0.000 1.010 153 T CB 1.728 70.553 68.868 -0.072 0.000 1.022 153 T HN 0.683 nan 8.240 nan 0.000 0.466 163 S N -0.338 115.391 115.700 0.049 0.000 3.587 163 S HA -0.157 4.313 4.470 0.000 0.000 0.337 163 S C 1.291 175.910 174.600 0.032 0.000 1.119 163 S CA 1.790 60.002 58.200 0.020 0.000 0.976 163 S CB -1.398 61.808 63.200 0.009 0.000 0.922 163 S HN 1.120 nan 8.310 nan 0.000 0.503 164 G N -0.485 108.351 108.800 0.061 0.000 2.195 164 G HA2 -0.149 3.811 3.960 0.000 0.000 0.246 164 G HA3 -0.149 3.811 3.960 0.000 0.000 0.246 164 G C 0.899 175.835 174.900 0.060 0.000 0.984 164 G CA 0.904 46.039 45.100 0.058 0.000 0.633 164 G HN 1.681 nan 8.290 nan 0.000 0.525 165 A N -0.814 122.044 122.820 0.063 0.000 2.015 165 A HA 0.520 4.840 4.320 0.000 0.000 0.219 165 A C 1.246 178.867 177.584 0.062 0.000 1.163 165 A CA 1.750 53.817 52.037 0.049 0.000 0.646 165 A CB 0.016 19.038 19.000 0.037 0.000 0.806 165 A HN 1.354 nan 8.150 nan 0.000 0.448 166 L N 0.637 121.923 121.223 0.106 0.000 2.280 166 L HA 0.501 4.841 4.340 0.000 0.000 0.287 166 L C 0.844 177.765 176.870 0.086 0.000 1.023 166 L CA 0.882 55.782 54.840 0.100 0.000 0.819 166 L CB 1.512 43.666 42.059 0.159 0.000 1.212 166 L HN 0.281 nan 8.230 nan 0.000 0.420 167 T N -1.393 113.176 114.554 0.026 0.000 3.010 167 T HA 0.207 4.557 4.350 0.000 0.000 0.252 167 T C 0.647 175.311 174.700 -0.061 0.000 0.963 167 T CA 0.152 62.254 62.100 0.003 0.000 0.952 167 T CB -0.141 68.733 68.868 0.008 0.000 1.182 167 T HN 0.427 nan 8.240 nan 0.000 0.495 168 S N 1.930 117.592 115.700 -0.063 0.000 2.525 168 S HA 0.531 5.001 4.470 0.000 0.000 0.285 168 S C 1.020 175.526 174.600 -0.156 0.000 1.283 168 S CA 0.354 58.499 58.200 -0.093 0.000 1.072 168 S CB -0.205 62.959 63.200 -0.060 0.000 0.867 168 S HN 1.225 nan 8.310 nan 0.000 0.492 172 H N 1.889 120.889 119.070 -0.118 0.000 3.078 172 H HA 0.489 5.045 4.556 0.000 0.000 0.319 172 H C -0.633 174.494 175.328 -0.334 0.000 0.995 172 H CA -0.386 55.495 56.048 -0.278 0.000 1.417 172 H CB 2.131 31.649 29.762 -0.407 0.000 1.598 172 H HN 0.596 nan 8.280 nan 0.000 0.515 173 T N 5.023 119.501 114.554 -0.126 0.000 2.743 173 T HA 0.285 4.635 4.350 0.000 0.000 0.292 173 T C 0.425 175.018 174.700 -0.179 0.000 0.972 173 T CA -0.467 61.597 62.100 -0.059 0.000 0.967 173 T CB 0.015 68.909 68.868 0.044 0.000 0.926 173 T HN 0.143 nan 8.240 nan 0.000 0.459 174 F N 3.696 123.720 119.950 0.124 0.000 2.418 174 F HA 0.356 4.883 4.527 0.000 0.000 0.341 174 F C -1.651 174.204 175.800 0.093 0.000 1.120 174 F CA -2.314 55.741 58.000 0.092 0.000 1.232 174 F CB -0.114 38.935 39.000 0.081 0.000 1.175 174 F HN 0.334 nan 8.300 nan 0.000 0.569 175 P HA 0.133 nan 4.420 nan 0.000 0.266 175 P C -0.804 176.618 177.300 0.203 0.000 1.195 175 P CA -0.128 63.080 63.100 0.179 0.000 0.768 175 P CB 0.490 32.279 31.700 0.149 0.000 0.838 176 A N 2.716 125.648 122.820 0.187 0.000 2.386 176 A HA 0.479 4.799 4.320 0.000 0.000 0.246 176 A C 0.016 177.735 177.584 0.224 0.000 1.089 176 A CA -0.091 52.081 52.037 0.225 0.000 0.790 176 A CB 0.007 19.148 19.000 0.236 0.000 1.042 176 A HN 0.470 nan 8.150 nan 0.000 0.497 177 V N -0.511 119.540 119.914 0.229 0.000 2.709 177 V HA 0.666 4.786 4.120 0.000 0.000 0.308 177 V C -0.619 175.552 176.094 0.127 0.000 1.062 177 V CA -1.017 61.388 62.300 0.176 0.000 0.901 177 V CB 1.360 33.237 31.823 0.091 0.000 1.003 177 V HN 0.916 nan 8.190 nan 0.000 0.425 178 L N 4.474 125.717 121.223 0.032 0.000 2.315 178 L HA 0.496 4.836 4.340 0.000 0.000 0.283 178 L C 0.370 177.138 176.870 -0.169 0.000 1.089 178 L CA 0.555 55.221 54.840 -0.291 0.000 0.833 178 L CB 0.603 42.490 42.059 -0.287 0.000 1.170 178 L HN 0.910 nan 8.230 nan 0.000 0.442 179 Q N 2.459 122.146 119.800 -0.189 0.000 2.256 179 Q HA 0.447 4.787 4.340 0.000 0.000 0.232 179 Q C 0.575 176.506 176.000 -0.115 0.000 0.965 179 Q CA -0.434 55.303 55.803 -0.111 0.000 0.908 179 Q CB 0.816 29.503 28.738 -0.086 0.000 1.209 179 Q HN 0.830 nan 8.270 nan 0.000 0.489 183 G N 1.481 110.180 108.800 -0.168 0.000 2.176 183 G HA2 -0.209 3.751 3.960 0.000 0.000 0.253 183 G HA3 -0.209 3.751 3.960 0.000 0.000 0.253 183 G C -0.123 174.611 174.900 -0.276 0.000 0.979 183 G CA 0.428 45.393 45.100 -0.225 0.000 0.641 183 G HN 0.735 nan 8.290 nan 0.000 0.530 184 L N -0.302 120.778 121.223 -0.239 0.000 2.334 184 L HA 0.702 5.042 4.340 0.000 0.000 0.272 184 L C 0.520 177.169 176.870 -0.368 0.000 1.020 184 L CA -1.527 53.187 54.840 -0.210 0.000 0.812 184 L CB 0.998 43.001 42.059 -0.093 0.000 1.264 184 L HN 0.063 nan 8.230 nan 0.000 0.439 185 Y N 0.308 120.408 120.300 -0.333 0.000 2.326 185 Y HA 0.498 5.048 4.550 0.000 0.000 0.324 185 Y C 0.553 176.135 175.900 -0.530 0.000 1.291 185 Y CA -0.029 57.751 58.100 -0.534 0.000 1.348 185 Y CB 1.755 39.654 38.460 -0.935 0.000 1.294 185 Y HN 0.495 nan 8.280 nan 0.000 0.525 186 S N 1.715 117.386 115.700 -0.048 0.000 2.537 186 S HA 0.798 5.268 4.470 0.000 0.000 0.271 186 S C -1.893 172.835 174.600 0.213 0.000 1.148 186 S CA -0.614 57.655 58.200 0.114 0.000 0.868 186 S CB 0.614 63.863 63.200 0.081 0.000 1.115 186 S HN 0.706 nan 8.310 nan 0.000 0.461 187 L N 0.600 121.983 121.223 0.267 0.000 2.933 187 L HA 0.997 5.338 4.340 0.000 0.000 0.271 187 L C -0.990 176.028 176.870 0.246 0.000 1.071 187 L CA -0.572 54.421 54.840 0.256 0.000 0.938 187 L CB 1.114 43.346 42.059 0.289 0.000 1.534 187 L HN 0.775 nan 8.230 nan 0.000 0.396 188 S N -0.836 115.040 115.700 0.294 0.000 2.546 188 S HA 0.849 5.319 4.470 0.000 0.000 0.274 188 S C -0.986 173.854 174.600 0.401 0.000 1.121 188 S CA -0.142 58.241 58.200 0.305 0.000 0.887 188 S CB 1.536 64.894 63.200 0.264 0.000 1.094 188 S HN 1.226 nan 8.310 nan 0.000 0.474 189 S N 1.359 117.271 115.700 0.355 0.000 2.552 189 S HA 0.737 5.207 4.470 0.000 0.000 0.314 189 S C -0.339 174.574 174.600 0.522 0.000 1.099 189 S CA -0.346 58.091 58.200 0.396 0.000 1.070 189 S CB 0.360 63.766 63.200 0.343 0.000 0.998 189 S HN 1.650 nan 8.310 nan 0.000 0.474 190 V N 2.593 122.730 119.914 0.372 0.000 3.158 190 V HA 1.015 5.135 4.120 0.000 0.000 0.315 190 V C -0.572 175.456 176.094 -0.111 0.000 1.148 190 V CA -0.710 61.706 62.300 0.193 0.000 1.042 190 V CB 1.553 33.518 31.823 0.236 0.000 1.101 190 V HN 0.774 nan 8.190 nan 0.000 0.448 191 V N 1.248 120.959 119.914 -0.337 0.000 2.924 191 V HA 0.716 4.836 4.120 0.000 0.000 0.300 191 V C -0.294 175.579 176.094 -0.369 0.000 1.227 191 V CA 0.506 62.517 62.300 -0.481 0.000 0.954 191 V CB 2.533 33.803 31.823 -0.921 0.000 1.055 191 V HN 1.491 nan 8.190 nan 0.000 0.429 192 T N 3.780 118.175 114.554 -0.264 0.000 2.829 192 T HA 0.826 5.176 4.350 0.000 0.000 0.282 192 T C -0.368 174.204 174.700 -0.213 0.000 0.990 192 T CA -0.230 61.754 62.100 -0.193 0.000 1.028 192 T CB 1.334 70.144 68.868 -0.097 0.000 0.951 192 T HN 1.632 nan 8.240 nan 0.000 0.460 193 V N -0.900 118.891 119.914 -0.205 0.000 3.114 193 V HA 0.765 4.885 4.120 0.000 0.000 0.308 193 V C -3.249 172.798 176.094 -0.077 0.000 1.168 193 V CA -3.385 58.825 62.300 -0.151 0.000 1.015 193 V CB 1.553 33.234 31.823 -0.237 0.000 1.050 193 V HN 0.613 nan 8.190 nan 0.000 0.433 194 P HA 0.143 nan 4.420 nan 0.000 0.263 194 P C 1.103 178.404 177.300 0.001 0.000 1.195 194 P CA 0.705 63.802 63.100 -0.005 0.000 0.762 194 P CB 0.880 32.588 31.700 0.014 0.000 0.799 195 S N 1.891 117.587 115.700 -0.006 0.000 2.419 195 S HA -0.193 4.277 4.470 0.000 0.000 0.235 195 S C 1.652 176.264 174.600 0.019 0.000 1.019 195 S CA 1.592 59.792 58.200 0.000 0.000 0.982 195 S CB -1.318 61.881 63.200 -0.003 0.000 0.789 195 S HN 0.501 nan 8.310 nan 0.000 0.490 196 S N 1.748 117.460 115.700 0.020 0.000 2.555 196 S HA 0.015 4.485 4.470 0.000 0.000 0.230 196 S C 1.710 176.334 174.600 0.040 0.000 0.978 196 S CA 0.663 58.878 58.200 0.025 0.000 0.934 196 S CB -0.601 62.609 63.200 0.018 0.000 0.766 196 S HN 0.804 nan 8.310 nan 0.000 0.533 197 S N 0.765 116.503 115.700 0.063 0.000 2.556 197 S HA 0.303 4.773 4.470 0.000 0.000 0.216 197 S C 1.507 176.194 174.600 0.145 0.000 0.970 197 S CA -0.367 57.891 58.200 0.095 0.000 0.912 197 S CB -0.603 62.678 63.200 0.135 0.000 0.790 197 S HN 0.471 nan 8.310 nan 0.000 0.504 198 L N 1.167 122.467 121.223 0.129 0.000 2.083 198 L HA 0.062 4.402 4.340 0.000 0.000 0.209 198 L C 2.439 179.373 176.870 0.106 0.000 1.083 198 L CA 1.312 56.240 54.840 0.146 0.000 0.752 198 L CB -0.763 41.344 42.059 0.080 0.000 0.899 198 L HN 0.580 nan 8.230 nan 0.000 0.433 199 G N -0.793 108.047 108.800 0.066 0.000 3.383 199 G HA2 0.147 4.107 3.960 0.000 0.000 0.251 199 G HA3 0.147 4.107 3.960 0.000 0.000 0.251 199 G C 0.399 175.319 174.900 0.033 0.000 1.203 199 G CA 0.592 45.720 45.100 0.046 0.000 0.852 199 G HN 0.393 nan 8.290 nan 0.000 0.531 206 Y N 2.074 122.446 120.300 0.120 0.000 2.338 206 Y HA 0.710 5.260 4.550 0.000 0.000 0.328 206 Y C 0.011 176.093 175.900 0.303 0.000 0.965 206 Y CA -1.203 57.027 58.100 0.217 0.000 1.208 206 Y CB 1.480 40.044 38.460 0.174 0.000 1.132 206 Y HN 0.705 nan 8.280 nan 0.000 0.469 207 I N 3.917 124.727 120.570 0.400 0.000 2.433 207 I HA 0.409 4.579 4.170 0.000 0.000 0.292 207 I C -0.467 175.658 176.117 0.012 0.000 1.001 207 I CA -0.926 60.487 61.300 0.188 0.000 1.119 207 I CB 1.256 39.299 38.000 0.072 0.000 1.289 207 I HN 0.634 nan 8.210 nan 0.000 0.438 208 c N 2.792 121.156 118.600 -0.394 0.000 2.330 208 c HA 0.567 5.137 4.570 0.000 0.000 0.344 208 c C -0.152 173.650 174.090 -0.481 0.000 1.273 208 c CA -0.914 54.844 56.329 -0.951 0.000 1.879 208 c CB -0.629 40.973 42.510 -1.513 0.000 2.376 208 c HN 0.791 nan 8.230 nan 0.000 0.534 209 N N 1.992 120.448 118.700 -0.406 0.000 2.437 209 N HA 0.548 5.288 4.740 0.000 0.000 0.259 209 N C -0.939 174.430 175.510 -0.235 0.000 0.983 209 N CA -0.433 52.475 53.050 -0.236 0.000 0.937 209 N CB 1.587 39.983 38.487 -0.151 0.000 1.122 209 N HN 0.648 nan 8.380 nan 0.000 0.499 210 V N 2.339 122.135 119.914 -0.198 0.000 2.417 210 V HA 0.397 4.517 4.120 0.000 0.000 0.291 210 V C -0.368 175.647 176.094 -0.132 0.000 1.024 210 V CA -0.773 61.419 62.300 -0.180 0.000 0.861 210 V CB 1.258 32.966 31.823 -0.191 0.000 0.985 210 V HN 0.659 nan 8.190 nan 0.000 0.436 211 N N 1.887 120.515 118.700 -0.120 0.000 2.314 211 N HA 0.456 5.196 4.740 0.000 0.000 0.294 211 N C -0.879 174.596 175.510 -0.059 0.000 1.029 211 N CA -0.574 52.426 53.050 -0.084 0.000 0.845 211 N CB 1.337 39.775 38.487 -0.082 0.000 1.321 211 N HN 0.808 nan 8.380 nan 0.000 0.481 212 H N 2.303 121.281 119.070 -0.154 0.000 2.607 212 H HA 0.136 4.692 4.556 0.000 0.000 0.248 212 H C 0.463 175.733 175.328 -0.097 0.000 1.355 212 H CA -0.169 55.782 56.048 -0.163 0.000 1.524 212 H CB 0.678 30.327 29.762 -0.188 0.000 1.563 212 H HN 0.639 nan 8.280 nan 0.000 0.509 213 K N 3.542 123.772 120.400 -0.283 0.000 2.034 213 K HA -0.115 4.205 4.320 0.000 0.000 0.214 213 K C -1.108 175.303 176.600 -0.315 0.000 1.051 213 K CA 1.707 57.852 56.287 -0.237 0.000 0.931 213 K CB -0.577 31.815 32.500 -0.180 0.000 0.715 213 K HN 0.373 nan 8.250 nan 0.000 0.446 214 P HA -0.195 nan 4.420 nan 0.000 0.219 214 P C 0.966 178.144 177.300 -0.202 0.000 1.151 214 P CA 2.208 65.063 63.100 -0.407 0.000 0.850 214 P CB -0.016 31.330 31.700 -0.589 0.000 0.784 215 S N -4.529 111.068 115.700 -0.172 0.000 2.559 215 S HA 0.192 4.662 4.470 0.000 0.000 0.226 215 S C 0.590 175.208 174.600 0.031 0.000 1.000 215 S CA -0.219 58.023 58.200 0.070 0.000 0.948 215 S CB -0.725 62.651 63.200 0.293 0.000 0.870 215 S HN -0.062 nan 8.310 nan 0.000 0.497 216 N N 1.394 120.073 118.700 -0.034 0.000 2.747 216 N HA -0.119 4.621 4.740 0.000 0.000 0.249 216 N C -0.967 174.542 175.510 -0.002 0.000 1.107 216 N CA 1.279 54.313 53.050 -0.027 0.000 0.707 216 N CB -2.013 36.464 38.487 -0.018 0.000 1.054 216 N HN 0.587 nan 8.380 nan 0.000 0.555 217 T N 0.843 115.411 114.554 0.024 0.000 2.845 217 T HA 0.472 4.822 4.350 0.000 0.000 0.288 217 T C 0.306 175.000 174.700 -0.010 0.000 0.980 217 T CA -0.316 61.798 62.100 0.023 0.000 1.071 217 T CB 1.690 70.594 68.868 0.061 0.000 0.941 217 T HN 0.013 nan 8.240 nan 0.000 0.487 218 K N 2.339 122.722 120.400 -0.029 0.000 2.601 218 K HA 0.588 4.908 4.320 0.000 0.000 0.249 218 K C -1.570 174.994 176.600 -0.059 0.000 0.966 218 K CA -0.742 55.516 56.287 -0.049 0.000 0.827 218 K CB 2.344 34.818 32.500 -0.044 0.000 1.178 218 K HN 0.289 nan 8.250 nan 0.000 0.437 219 V N 2.255 122.119 119.914 -0.083 0.000 2.588 219 V HA 0.307 4.428 4.120 0.000 0.000 0.304 219 V C -0.903 175.124 176.094 -0.111 0.000 1.042 219 V CA -0.899 61.345 62.300 -0.094 0.000 0.877 219 V CB 2.089 33.843 31.823 -0.115 0.000 0.996 219 V HN 0.680 nan 8.190 nan 0.000 0.425 220 D N 3.987 124.333 120.400 -0.091 0.000 2.425 220 D HA 0.368 5.008 4.640 0.000 0.000 0.240 220 D C -0.518 175.735 176.300 -0.078 0.000 1.080 220 D CA -0.483 53.462 54.000 -0.092 0.000 0.836 220 D CB 2.206 42.970 40.800 -0.060 0.000 1.125 220 D HN 0.208 nan 8.370 nan 0.000 0.525 221 K N 2.481 122.822 120.400 -0.099 0.000 2.358 221 K HA 0.251 4.571 4.320 0.000 0.000 0.260 221 K C -0.193 176.406 176.600 -0.001 0.000 0.956 221 K CA -0.563 55.691 56.287 -0.055 0.000 0.834 221 K CB 2.226 34.681 32.500 -0.076 0.000 1.102 221 K HN 0.331 nan 8.250 nan 0.000 0.431 226 E N 4.152 124.442 120.200 0.151 0.000 2.256 226 E HA 0.824 5.175 4.350 0.000 0.000 0.267 226 E C -2.831 173.827 176.600 0.097 0.000 0.892 226 E CA -2.121 54.358 56.400 0.131 0.000 0.775 226 E CB 2.209 31.973 29.700 0.107 0.000 1.207 226 E HN 0.364 nan 8.360 nan 0.000 0.420 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.136 63.100 0.059 0.000 0.800 227 P CB 0.000 31.732 31.700 0.053 0.000 0.726