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 1e3i_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTQGKVIKCK AAIAWKTGSP LCIEEIEVSP PKACEVRIQV IATCVCPTDI DATA SEQUENCE NATDPKKKAL FPVVLGHECA GIVESVGPGV TNFKPGDKVI PFFAPQCKRC DATA SEQUENCE KLCLSPLTNL CGKLRNFKYP TIDQELMEDR TSRFTCKGRS IYHFMGVSSF DATA SEQUENCE SQYTVVSEAN LARVDDEANL ERVCLIGCGF SSGYGAAINT AKVTPGSTCA DATA SEQUENCE VFGLGCVGLS AIIGCKIAGA SRIIAIDING EKFPKAKALG ATDCLNPREL DATA SEQUENCE DKPVQDVITE LTAGGVDYSL DCAGTAQTLK AAVDCTVLGW GSCTVVGAKV DATA SEQUENCE DEMTIPTVDV ILGRSINGTF FGGWKSVDSV PNLVSDYKNK KFDLDLLVTH DATA SEQUENCE ALPFESINDA IDLMKEGKSI RTILTF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.810 174.900 -0.150 0.000 0.946 1 G CA 0.000 44.947 45.100 -0.254 0.000 0.502 2 T N 2.262 116.758 114.554 -0.097 0.000 2.918 2 T HA 0.344 4.694 4.350 0.000 0.000 0.302 2 T C 0.538 175.201 174.700 -0.062 0.000 1.045 2 T CA 0.036 62.100 62.100 -0.059 0.000 1.114 2 T CB 1.104 69.947 68.868 -0.041 0.000 0.965 2 T HN 0.302 nan 8.240 nan 0.000 0.540 3 Q N 0.663 120.440 119.800 -0.039 0.000 2.349 3 Q HA 0.338 4.678 4.340 0.000 0.000 0.287 3 Q C 1.508 177.487 176.000 -0.033 0.000 1.044 3 Q CA 0.637 56.420 55.803 -0.033 0.000 0.918 3 Q CB 0.208 28.937 28.738 -0.015 0.000 1.242 3 Q HN 1.058 nan 8.270 nan 0.000 0.405 4 G N 1.407 110.186 108.800 -0.035 0.000 2.304 4 G HA2 -0.286 3.674 3.960 0.000 0.000 0.252 4 G HA3 -0.286 3.674 3.960 0.000 0.000 0.252 4 G C -0.171 174.707 174.900 -0.037 0.000 1.014 4 G CA 0.378 45.459 45.100 -0.031 0.000 0.619 4 G HN 0.436 nan 8.290 nan 0.000 0.525 5 K N 0.386 120.757 120.400 -0.048 0.000 2.098 5 K HA 0.704 5.024 4.320 0.000 0.000 0.258 5 K C 0.491 177.050 176.600 -0.067 0.000 0.973 5 K CA -0.637 55.619 56.287 -0.051 0.000 0.898 5 K CB 2.069 34.537 32.500 -0.052 0.000 1.057 5 K HN 0.156 nan 8.250 nan 0.000 0.447 6 V N 3.224 123.104 119.914 -0.056 0.000 2.715 6 V HA 0.155 4.275 4.120 0.000 0.000 0.299 6 V C 0.390 176.432 176.094 -0.087 0.000 1.054 6 V CA -0.135 62.130 62.300 -0.058 0.000 1.077 6 V CB 0.284 32.089 31.823 -0.031 0.000 0.972 6 V HN 0.535 nan 8.190 nan 0.000 0.484 7 I N 4.577 125.079 120.570 -0.114 0.000 2.412 7 I HA 0.429 4.600 4.170 0.000 0.000 0.296 7 I C 0.037 176.098 176.117 -0.093 0.000 0.987 7 I CA -0.650 60.541 61.300 -0.180 0.000 1.180 7 I CB 1.560 39.321 38.000 -0.398 0.000 1.340 7 I HN 0.524 nan 8.210 nan 0.000 0.455 8 K N 5.660 126.014 120.400 -0.076 0.000 2.235 8 K HA 0.659 4.979 4.320 0.000 0.000 0.266 8 K C -1.017 175.585 176.600 0.004 0.000 0.980 8 K CA -0.502 55.778 56.287 -0.011 0.000 0.849 8 K CB 1.685 34.186 32.500 0.001 0.000 1.098 8 K HN 0.810 nan 8.250 nan 0.000 0.445 9 C N -0.070 119.260 119.300 0.049 0.000 3.306 9 C HA 0.480 4.940 4.460 0.000 0.000 0.335 9 C C -1.213 173.830 174.990 0.089 0.000 1.382 9 C CA -1.462 57.604 59.018 0.080 0.000 1.254 9 C CB 0.798 28.624 27.740 0.143 0.000 1.555 9 C HN 0.918 nan 8.230 nan 0.000 0.463 10 K N 1.866 122.331 120.400 0.109 0.000 2.237 10 K HA 0.733 5.054 4.320 0.000 0.000 0.270 10 K C -0.284 176.423 176.600 0.178 0.000 1.015 10 K CA 0.298 56.692 56.287 0.177 0.000 0.949 10 K CB 0.974 33.634 32.500 0.268 0.000 0.976 10 K HN 1.650 nan 8.250 nan 0.000 0.472 11 A N 0.992 123.972 122.820 0.267 0.000 2.604 11 A HA 0.601 4.921 4.320 0.000 0.000 0.295 11 A C -1.641 176.147 177.584 0.340 0.000 1.067 11 A CA -0.826 51.383 52.037 0.286 0.000 0.683 11 A CB 1.634 20.647 19.000 0.020 0.000 1.281 11 A HN 0.845 nan 8.150 nan 0.000 0.407 12 A N 1.606 124.679 122.820 0.421 0.000 2.252 12 A HA 0.699 5.020 4.320 0.000 0.000 0.309 12 A C -0.398 177.194 177.584 0.014 0.000 1.285 12 A CA -0.179 51.930 52.037 0.121 0.000 0.900 12 A CB -0.273 18.677 19.000 -0.082 0.000 1.157 12 A HN 0.705 nan 8.150 nan 0.000 0.536 13 I N 1.888 122.382 120.570 -0.126 0.000 2.493 13 I HA 0.512 4.682 4.170 0.000 0.000 0.298 13 I C 0.529 176.451 176.117 -0.324 0.000 0.998 13 I CA -0.591 60.503 61.300 -0.344 0.000 1.137 13 I CB 2.196 39.751 38.000 -0.743 0.000 1.310 13 I HN 0.651 nan 8.210 nan 0.000 0.445 14 A N 5.234 127.926 122.820 -0.214 0.000 2.540 14 A HA 0.275 4.595 4.320 0.000 0.000 0.340 14 A C 0.060 177.692 177.584 0.080 0.000 1.424 14 A CA -0.526 51.520 52.037 0.015 0.000 0.940 14 A CB -0.293 18.853 19.000 0.243 0.000 1.149 14 A HN 0.933 nan 8.150 nan 0.000 0.505 15 W N 2.378 123.741 121.300 0.105 0.000 2.421 15 W HA 0.009 4.669 4.660 0.000 0.000 0.270 15 W C 1.114 177.612 176.519 -0.035 0.000 1.233 15 W CA 1.360 58.753 57.345 0.079 0.000 1.226 15 W CB 0.138 29.608 29.460 0.017 0.000 1.121 15 W HN 0.676 nan 8.180 nan 0.000 0.579 16 K N -2.674 117.618 120.400 -0.179 0.000 2.658 16 K HA 0.344 4.664 4.320 0.000 0.000 0.293 16 K C -0.299 175.552 176.600 -1.248 0.000 1.026 16 K CA -0.939 54.809 56.287 -0.898 0.000 0.871 16 K CB 0.777 33.073 32.500 -0.341 0.000 1.524 16 K HN -0.373 nan 8.250 nan 0.000 0.400 17 T N 0.064 113.747 114.554 -1.451 0.000 2.663 17 T HA 0.200 4.550 4.350 0.000 0.000 0.325 17 T C 1.124 175.668 174.700 -0.261 0.000 1.059 17 T CA 0.803 62.527 62.100 -0.627 0.000 1.039 17 T CB -0.229 68.507 68.868 -0.219 0.000 0.996 17 T HN 1.067 nan 8.240 nan 0.000 0.539 18 G N 0.899 109.642 108.800 -0.095 0.000 2.449 18 G HA2 -0.180 3.780 3.960 0.000 0.000 0.304 18 G HA3 -0.180 3.780 3.960 0.000 0.000 0.304 18 G C 0.080 174.943 174.900 -0.061 0.000 0.962 18 G CA 0.489 45.558 45.100 -0.053 0.000 0.943 18 G HN 0.802 nan 8.290 nan 0.000 0.514 19 S N 0.003 115.665 115.700 -0.064 0.000 2.564 19 S HA 0.723 5.193 4.470 0.000 0.000 0.274 19 S C -2.294 172.293 174.600 -0.021 0.000 1.124 19 S CA -0.961 57.213 58.200 -0.043 0.000 0.869 19 S CB 2.965 66.135 63.200 -0.049 0.000 1.105 19 S HN 0.325 nan 8.310 nan 0.000 0.472 20 P HA 0.306 nan 4.420 nan 0.000 0.275 20 P C -0.816 176.477 177.300 -0.012 0.000 1.228 20 P CA -0.471 62.614 63.100 -0.026 0.000 0.786 20 P CB 0.417 32.096 31.700 -0.035 0.000 0.927 21 L N 1.611 122.804 121.223 -0.050 0.000 2.456 21 L HA 0.126 4.466 4.340 0.000 0.000 0.272 21 L C 0.416 177.262 176.870 -0.040 0.000 1.189 21 L CA -0.172 54.634 54.840 -0.056 0.000 0.846 21 L CB 0.015 41.996 42.059 -0.130 0.000 1.111 21 L HN 0.391 nan 8.230 nan 0.000 0.475 22 C N 3.989 123.298 119.300 0.016 0.000 2.303 22 C HA 0.411 4.871 4.460 0.000 0.000 0.326 22 C C 0.454 175.481 174.990 0.062 0.000 1.285 22 C CA -0.933 58.137 59.018 0.086 0.000 1.675 22 C CB 0.587 28.502 27.740 0.293 0.000 2.289 22 C HN 0.429 nan 8.230 nan 0.000 0.512 23 I N 4.783 125.377 120.570 0.039 0.000 2.406 23 I HA 0.186 4.357 4.170 0.000 0.000 0.293 23 I C 0.585 176.780 176.117 0.130 0.000 1.101 23 I CA 0.908 62.251 61.300 0.072 0.000 1.334 23 I CB -0.527 37.496 38.000 0.039 0.000 1.421 23 I HN 0.664 nan 8.210 nan 0.000 0.513 24 E N 5.067 125.360 120.200 0.155 0.000 2.299 24 E HA 0.367 4.717 4.350 0.000 0.000 0.260 24 E C -0.530 176.156 176.600 0.144 0.000 0.944 24 E CA -0.782 55.720 56.400 0.170 0.000 0.815 24 E CB 2.157 31.991 29.700 0.224 0.000 1.252 24 E HN 0.431 nan 8.360 nan 0.000 0.418 25 E N 2.057 122.336 120.200 0.132 0.000 2.092 25 E HA 0.355 4.706 4.350 0.000 0.000 0.271 25 E C -0.500 176.161 176.600 0.101 0.000 0.919 25 E CA -0.309 56.155 56.400 0.107 0.000 0.760 25 E CB 0.432 30.186 29.700 0.090 0.000 1.106 25 E HN 0.454 nan 8.360 nan 0.000 0.408 26 I N 0.415 121.036 120.570 0.085 0.000 2.982 26 I HA 0.576 4.746 4.170 0.000 0.000 0.312 26 I C -0.874 175.296 176.117 0.088 0.000 1.041 26 I CA -1.145 60.206 61.300 0.085 0.000 1.053 26 I CB 1.879 39.908 38.000 0.049 0.000 1.248 26 I HN 0.230 nan 8.210 nan 0.000 0.471 27 E N 2.653 122.914 120.200 0.102 0.000 2.113 27 E HA 0.455 4.805 4.350 0.000 0.000 0.273 27 E C -1.111 175.560 176.600 0.119 0.000 0.924 27 E CA -0.545 55.902 56.400 0.079 0.000 0.764 27 E CB 1.974 31.710 29.700 0.059 0.000 1.104 27 E HN 0.430 nan 8.360 nan 0.000 0.406 28 V N 3.527 123.494 119.914 0.089 0.000 2.318 28 V HA 0.204 4.324 4.120 0.000 0.000 0.271 28 V C 0.097 176.182 176.094 -0.015 0.000 1.030 28 V CA -0.616 61.737 62.300 0.089 0.000 0.844 28 V CB 1.032 32.934 31.823 0.131 0.000 1.015 28 V HN 0.670 nan 8.190 nan 0.000 0.460 29 S N 7.879 123.556 115.700 -0.039 0.000 2.572 29 S HA 0.195 4.666 4.470 0.000 0.000 0.267 29 S C -1.979 172.582 174.600 -0.065 0.000 1.361 29 S CA -0.407 57.763 58.200 -0.050 0.000 1.009 29 S CB 0.358 63.527 63.200 -0.051 0.000 0.888 29 S HN 0.676 nan 8.310 nan 0.000 0.553 30 P HA 0.263 nan 4.420 nan 0.000 0.274 30 P C -2.736 174.530 177.300 -0.056 0.000 1.237 30 P CA -1.772 61.296 63.100 -0.055 0.000 0.793 30 P CB -0.475 31.198 31.700 -0.045 0.000 0.977 31 P HA 0.159 nan 4.420 nan 0.000 0.271 31 P C -0.142 177.130 177.300 -0.047 0.000 1.216 31 P CA 0.235 63.301 63.100 -0.057 0.000 0.771 31 P CB 1.038 32.706 31.700 -0.053 0.000 0.864 32 K N 1.517 121.885 120.400 -0.053 0.000 2.646 32 K HA 0.541 4.861 4.320 0.000 0.000 0.270 32 K C 0.464 177.044 176.600 -0.033 0.000 1.026 32 K CA -0.827 55.435 56.287 -0.041 0.000 1.043 32 K CB 0.268 32.740 32.500 -0.046 0.000 1.383 32 K HN 0.484 nan 8.250 nan 0.000 0.513 33 A N -0.023 122.781 122.820 -0.025 0.000 2.546 33 A HA 0.083 4.404 4.320 0.000 0.000 0.243 33 A C 0.451 178.025 177.584 -0.017 0.000 1.063 33 A CA -0.025 52.003 52.037 -0.015 0.000 0.757 33 A CB -0.827 18.167 19.000 -0.010 0.000 0.991 33 A HN 0.866 nan 8.150 nan 0.000 0.503 34 C N 0.915 120.213 119.300 -0.004 0.000 4.417 34 C HA -0.117 4.343 4.460 0.000 0.000 0.284 34 C C 0.514 175.487 174.990 -0.029 0.000 1.379 34 C CA 1.172 60.190 59.018 0.000 0.000 1.918 34 C CB -2.980 24.760 27.740 0.001 0.000 1.280 34 C HN 0.911 nan 8.230 nan 0.000 0.783 35 E N -1.025 119.148 120.200 -0.045 0.000 2.320 35 E HA 0.777 5.127 4.350 0.000 0.000 0.264 35 E C -0.688 175.855 176.600 -0.094 0.000 0.923 35 E CA -0.779 55.571 56.400 -0.083 0.000 0.796 35 E CB 2.321 31.969 29.700 -0.086 0.000 1.262 35 E HN 0.117 nan 8.360 nan 0.000 0.428 36 V N 1.440 121.269 119.914 -0.143 0.000 2.686 36 V HA 0.370 4.490 4.120 0.000 0.000 0.306 36 V C -0.611 175.411 176.094 -0.119 0.000 1.065 36 V CA -0.797 61.410 62.300 -0.155 0.000 0.894 36 V CB 1.913 33.541 31.823 -0.324 0.000 1.004 36 V HN 0.539 nan 8.190 nan 0.000 0.424 37 R N 4.063 124.525 120.500 -0.063 0.000 2.265 37 R HA 0.732 5.072 4.340 0.000 0.000 0.319 37 R C -1.136 175.167 176.300 0.005 0.000 1.006 37 R CA -0.309 55.781 56.100 -0.017 0.000 0.880 37 R CB 0.834 31.141 30.300 0.011 0.000 1.077 37 R HN 0.710 nan 8.270 nan 0.000 0.454 38 I N 2.850 123.421 120.570 0.001 0.000 2.603 38 I HA 0.217 4.387 4.170 0.000 0.000 0.300 38 I C -0.226 175.832 176.117 -0.098 0.000 1.017 38 I CA -0.877 60.398 61.300 -0.041 0.000 1.098 38 I CB 2.104 40.047 38.000 -0.095 0.000 1.279 38 I HN 0.516 nan 8.210 nan 0.000 0.437 39 Q N 5.036 124.711 119.800 -0.208 0.000 2.349 39 Q HA 0.330 4.670 4.340 0.000 0.000 0.254 39 Q C -1.265 174.483 176.000 -0.420 0.000 0.980 39 Q CA -0.607 54.832 55.803 -0.607 0.000 0.924 39 Q CB 1.336 29.785 28.738 -0.482 0.000 1.209 39 Q HN 0.506 nan 8.270 nan 0.000 0.445 40 V N 6.755 126.375 119.914 -0.489 0.000 2.446 40 V HA -0.038 4.082 4.120 0.000 0.000 0.276 40 V C 1.305 177.293 176.094 -0.176 0.000 1.030 40 V CA 0.041 62.188 62.300 -0.255 0.000 1.033 40 V CB 0.511 32.225 31.823 -0.182 0.000 0.993 40 V HN 0.864 nan 8.190 nan 0.000 0.477 41 I N 3.520 124.074 120.570 -0.028 0.000 2.429 41 I HA 0.232 4.402 4.170 0.000 0.000 0.247 41 I C 1.088 177.301 176.117 0.160 0.000 1.099 41 I CA 1.138 62.468 61.300 0.049 0.000 1.422 41 I CB -0.243 37.770 38.000 0.022 0.000 1.112 41 I HN 0.691 nan 8.210 nan 0.000 0.430 42 A N -0.440 122.461 122.820 0.136 0.000 2.486 42 A HA 0.664 4.985 4.320 0.000 0.000 0.300 42 A C -0.486 177.185 177.584 0.146 0.000 1.048 42 A CA -0.267 51.849 52.037 0.130 0.000 0.696 42 A CB 1.977 21.024 19.000 0.080 0.000 1.278 42 A HN 0.099 nan 8.150 nan 0.000 0.405 43 T N 0.270 114.919 114.554 0.157 0.000 2.923 43 T HA 0.576 4.926 4.350 0.000 0.000 0.311 43 T C -0.916 173.894 174.700 0.182 0.000 1.183 43 T CA -0.242 61.977 62.100 0.198 0.000 1.020 43 T CB 0.672 69.743 68.868 0.339 0.000 1.165 43 T HN 0.981 nan 8.240 nan 0.000 0.482 44 C N 2.346 121.748 119.300 0.171 0.000 2.486 44 C HA 0.818 5.278 4.460 0.000 0.000 0.348 44 C C -0.159 174.963 174.990 0.220 0.000 1.203 44 C CA -0.732 58.371 59.018 0.143 0.000 1.911 44 C CB 1.402 29.194 27.740 0.087 0.000 2.340 44 C HN 0.732 nan 8.230 nan 0.000 0.511 45 V N 1.671 121.690 119.914 0.175 0.000 2.350 45 V HA 0.328 4.449 4.120 0.000 0.000 0.276 45 V C 0.219 176.400 176.094 0.145 0.000 1.028 45 V CA -0.314 62.129 62.300 0.237 0.000 0.860 45 V CB 0.854 32.756 31.823 0.132 0.000 0.990 45 V HN 1.051 nan 8.190 nan 0.000 0.453 46 C N 8.461 127.841 119.300 0.133 0.000 2.350 46 C HA 0.528 4.988 4.460 0.000 0.000 0.348 46 C C -0.203 174.898 174.990 0.186 0.000 1.260 46 C CA -1.811 57.290 59.018 0.137 0.000 1.966 46 C CB 1.490 29.304 27.740 0.123 0.000 2.380 46 C HN 0.794 nan 8.230 nan 0.000 0.535 47 P HA -0.148 nan 4.420 nan 0.000 0.219 47 P C 1.283 178.671 177.300 0.147 0.000 1.145 47 P CA 1.933 65.107 63.100 0.123 0.000 0.813 47 P CB -0.175 31.582 31.700 0.096 0.000 0.771 48 T N -0.522 114.154 114.554 0.203 0.000 2.915 48 T HA -0.081 4.269 4.350 0.000 0.000 0.269 48 T C 1.397 176.260 174.700 0.271 0.000 1.071 48 T CA 1.233 63.458 62.100 0.209 0.000 1.132 48 T CB -0.499 68.461 68.868 0.153 0.000 0.878 48 T HN 0.226 nan 8.240 nan 0.000 0.479 49 D N 1.150 121.729 120.400 0.298 0.000 2.103 49 D HA 0.028 4.668 4.640 0.000 0.000 0.199 49 D C 2.140 178.467 176.300 0.046 0.000 0.978 49 D CA 0.827 54.902 54.000 0.124 0.000 0.829 49 D CB -0.142 40.779 40.800 0.202 0.000 0.981 49 D HN 0.370 nan 8.370 nan 0.000 0.464 50 I N 1.645 122.278 120.570 0.105 0.000 2.179 50 I HA -0.247 3.923 4.170 0.000 0.000 0.242 50 I C 2.402 178.559 176.117 0.066 0.000 1.088 50 I CA 0.747 62.092 61.300 0.074 0.000 1.357 50 I CB -0.485 37.556 38.000 0.069 0.000 1.051 50 I HN -0.001 nan 8.210 nan 0.000 0.409 51 N N 1.920 120.669 118.700 0.082 0.000 2.132 51 N HA -0.252 4.488 4.740 0.000 0.000 0.191 51 N C 1.835 177.395 175.510 0.083 0.000 1.015 51 N CA 2.009 55.108 53.050 0.083 0.000 0.864 51 N CB 0.025 38.569 38.487 0.094 0.000 1.006 51 N HN 0.395 nan 8.380 nan 0.000 0.430 52 A N -0.063 122.791 122.820 0.056 0.000 2.019 52 A HA -0.106 4.214 4.320 0.000 0.000 0.219 52 A C 2.049 179.712 177.584 0.132 0.000 1.164 52 A CA 1.991 54.040 52.037 0.019 0.000 0.644 52 A CB -0.915 17.947 19.000 -0.229 0.000 0.805 52 A HN 0.635 nan 8.150 nan 0.000 0.449 53 T N -2.595 112.041 114.554 0.137 0.000 3.219 53 T HA 0.120 4.471 4.350 0.000 0.000 0.249 53 T C 0.126 174.901 174.700 0.125 0.000 1.099 53 T CA 0.253 62.470 62.100 0.195 0.000 0.988 53 T CB -0.282 68.651 68.868 0.108 0.000 0.999 53 T HN 0.245 nan 8.240 nan 0.000 0.550 54 D N 2.081 122.551 120.400 0.117 0.000 2.316 54 D HA 0.288 4.928 4.640 0.000 0.000 0.245 54 D C -1.722 174.632 176.300 0.089 0.000 1.171 54 D CA -2.614 51.435 54.000 0.082 0.000 0.856 54 D CB 1.953 42.796 40.800 0.071 0.000 1.090 54 D HN -0.026 nan 8.370 nan 0.000 0.476 55 P HA -0.143 nan 4.420 nan 0.000 0.217 55 P C 1.039 178.372 177.300 0.055 0.000 1.148 55 P CA 1.113 64.243 63.100 0.049 0.000 0.828 55 P CB 0.311 32.023 31.700 0.019 0.000 0.783 56 K N -0.807 119.624 120.400 0.051 0.000 2.362 56 K HA -0.017 4.303 4.320 0.000 0.000 0.200 56 K C 0.659 177.298 176.600 0.065 0.000 1.046 56 K CA 0.978 57.296 56.287 0.050 0.000 0.952 56 K CB -0.102 32.425 32.500 0.044 0.000 0.753 56 K HN 0.256 nan 8.250 nan 0.000 0.466 57 K N 1.270 121.717 120.400 0.079 0.000 2.166 57 K HA 0.273 4.593 4.320 0.000 0.000 0.245 57 K C 0.004 176.657 176.600 0.088 0.000 0.967 57 K CA -0.522 55.820 56.287 0.092 0.000 0.863 57 K CB 1.461 34.019 32.500 0.097 0.000 1.107 57 K HN -0.147 nan 8.250 nan 0.000 0.436 58 K N 0.869 121.313 120.400 0.072 0.000 2.298 58 K HA 0.494 4.815 4.320 0.000 0.000 0.280 58 K C -0.397 176.204 176.600 0.002 0.000 1.032 58 K CA -0.220 56.069 56.287 0.003 0.000 0.958 58 K CB 1.095 33.516 32.500 -0.133 0.000 0.978 58 K HN 0.721 nan 8.250 nan 0.000 0.472 59 A N 2.795 125.599 122.820 -0.027 0.000 2.586 59 A HA 0.574 4.894 4.320 0.000 0.000 0.290 59 A C -1.739 175.682 177.584 -0.272 0.000 1.086 59 A CA -0.860 51.086 52.037 -0.152 0.000 0.665 59 A CB 0.992 19.892 19.000 -0.168 0.000 1.279 59 A HN 0.546 nan 8.150 nan 0.000 0.423 60 L N 0.134 121.029 121.223 -0.547 0.000 2.346 60 L HA 0.809 5.149 4.340 0.000 0.000 0.274 60 L C -1.350 175.107 176.870 -0.689 0.000 1.007 60 L CA -0.366 54.137 54.840 -0.561 0.000 0.818 60 L CB 1.636 43.123 42.059 -0.953 0.000 1.284 60 L HN 0.675 nan 8.230 nan 0.000 0.424 61 F N 1.496 121.535 119.950 0.149 0.000 2.599 61 F HA 0.570 5.097 4.527 0.000 0.000 0.311 61 F C -2.122 173.888 175.800 0.350 0.000 1.076 61 F CA -1.776 56.363 58.000 0.232 0.000 0.937 61 F CB 1.705 40.789 39.000 0.140 0.000 1.282 61 F HN 0.265 nan 8.300 nan 0.000 0.460 62 P HA 0.432 nan 4.420 nan 0.000 0.276 62 P C -1.366 176.040 177.300 0.175 0.000 1.244 62 P CA -0.347 62.935 63.100 0.303 0.000 0.801 62 P CB 2.469 34.213 31.700 0.073 0.000 1.006 63 V N 1.618 121.548 119.914 0.026 0.000 3.012 63 V HA 0.249 4.369 4.120 0.000 0.000 0.307 63 V C -1.061 174.951 176.094 -0.138 0.000 1.166 63 V CA -0.858 61.429 62.300 -0.023 0.000 0.974 63 V CB 2.606 34.377 31.823 -0.088 0.000 1.040 63 V HN 0.234 nan 8.190 nan 0.000 0.428 64 V N 7.567 127.387 119.914 -0.157 0.000 2.304 64 V HA 0.355 4.475 4.120 0.000 0.000 0.262 64 V C 0.625 176.656 176.094 -0.105 0.000 1.061 64 V CA -0.063 62.101 62.300 -0.226 0.000 0.872 64 V CB 0.460 31.916 31.823 -0.612 0.000 1.077 64 V HN 0.715 nan 8.190 nan 0.000 0.480 65 L N 3.562 124.710 121.223 -0.126 0.000 2.475 65 L HA 0.670 5.010 4.340 0.000 0.000 0.212 65 L C 1.025 177.507 176.870 -0.646 0.000 1.204 65 L CA 0.534 55.146 54.840 -0.381 0.000 0.843 65 L CB 0.091 41.930 42.059 -0.367 0.000 1.360 65 L HN 0.791 nan 8.230 nan 0.000 0.527 66 G N -0.247 107.998 108.800 -0.925 0.000 3.039 66 G HA2 -0.095 3.865 3.960 0.000 0.000 0.686 66 G HA3 -0.095 3.865 3.960 0.000 0.000 0.686 66 G C -0.370 174.449 174.900 -0.135 0.000 1.066 66 G CA -0.053 44.297 45.100 -1.249 0.000 0.774 66 G HN 1.118 nan 8.290 nan 0.000 0.591 67 H N -0.081 118.935 119.070 -0.090 0.000 3.770 67 H HA 0.279 4.835 4.556 0.000 0.000 0.264 67 H C 0.135 175.531 175.328 0.113 0.000 1.164 67 H CA 0.448 56.531 56.048 0.059 0.000 1.158 67 H CB 0.546 30.378 29.762 0.117 0.000 1.653 67 H HN 0.631 nan 8.280 nan 0.000 0.795 68 E N 2.127 122.174 120.200 -0.255 0.000 2.073 68 E HA 0.514 4.864 4.350 0.000 0.000 0.269 68 E C -0.612 176.006 176.600 0.030 0.000 0.917 68 E CA -0.406 55.956 56.400 -0.065 0.000 0.757 68 E CB 0.853 30.492 29.700 -0.101 0.000 1.111 68 E HN 0.532 nan 8.360 nan 0.000 0.410 69 C N 1.697 121.036 119.300 0.065 0.000 3.249 69 C HA 0.976 5.436 4.460 0.000 0.000 0.350 69 C C -1.261 173.764 174.990 0.058 0.000 1.431 69 C CA -0.447 58.615 59.018 0.074 0.000 1.209 69 C CB 0.718 28.509 27.740 0.086 0.000 1.546 69 C HN 0.785 nan 8.230 nan 0.000 0.450 70 A N 0.034 122.884 122.820 0.050 0.000 2.549 70 A HA 1.046 5.366 4.320 0.000 0.000 0.297 70 A C -0.235 177.357 177.584 0.014 0.000 1.061 70 A CA 0.370 52.427 52.037 0.033 0.000 0.690 70 A CB 1.298 20.325 19.000 0.045 0.000 1.287 70 A HN 2.903 nan 8.150 nan 0.000 0.402 71 G N -0.422 108.373 108.800 -0.008 0.000 2.650 71 G HA2 0.595 4.555 3.960 0.000 0.000 0.310 71 G HA3 0.595 4.555 3.960 0.000 0.000 0.310 71 G C -1.696 173.187 174.900 -0.028 0.000 1.270 71 G CA -0.497 44.581 45.100 -0.037 0.000 0.810 71 G HN 0.808 nan 8.290 nan 0.000 0.493 72 I N 0.535 121.076 120.570 -0.049 0.000 2.509 72 I HA 0.359 4.529 4.170 0.000 0.000 0.293 72 I C -0.060 176.049 176.117 -0.014 0.000 1.020 72 I CA -1.072 60.218 61.300 -0.017 0.000 1.088 72 I CB 2.338 40.331 38.000 -0.012 0.000 1.267 72 I HN 0.157 nan 8.210 nan 0.000 0.430 73 V N 5.776 125.700 119.914 0.017 0.000 2.485 73 V HA -0.028 4.092 4.120 0.000 0.000 0.287 73 V C 1.261 177.381 176.094 0.044 0.000 1.022 73 V CA 0.344 62.658 62.300 0.023 0.000 1.067 73 V CB 0.724 32.586 31.823 0.065 0.000 0.967 73 V HN 0.854 nan 8.190 nan 0.000 0.479 74 E N 3.458 123.694 120.200 0.060 0.000 2.251 74 E HA 0.037 4.387 4.350 0.000 0.000 0.194 74 E C 0.546 177.177 176.600 0.052 0.000 0.964 74 E CA 1.014 57.470 56.400 0.092 0.000 0.868 74 E CB 0.842 30.666 29.700 0.206 0.000 0.828 74 E HN 0.857 nan 8.360 nan 0.000 0.481 75 S N -0.695 115.025 115.700 0.035 0.000 2.586 75 S HA 0.447 4.917 4.470 0.000 0.000 0.277 75 S C -0.748 173.857 174.600 0.009 0.000 1.131 75 S CA -0.464 57.748 58.200 0.019 0.000 0.848 75 S CB 1.278 64.479 63.200 0.002 0.000 1.091 75 S HN 0.214 nan 8.310 nan 0.000 0.453 76 V N -0.131 119.793 119.914 0.017 0.000 2.769 76 V HA 1.010 5.131 4.120 0.000 0.000 0.312 76 V C 0.746 176.844 176.094 0.007 0.000 1.061 76 V CA -0.005 62.304 62.300 0.017 0.000 0.931 76 V CB 1.012 32.873 31.823 0.064 0.000 1.010 76 V HN 1.499 nan 8.190 nan 0.000 0.433 77 G N 2.714 111.511 108.800 -0.004 0.000 2.631 77 G HA2 0.503 4.463 3.960 0.000 0.000 0.271 77 G HA3 0.503 4.463 3.960 0.000 0.000 0.271 77 G C -2.691 172.212 174.900 0.005 0.000 1.302 77 G CA -1.237 43.858 45.100 -0.008 0.000 1.002 77 G HN 0.730 nan 8.290 nan 0.000 0.519 78 P HA 0.245 nan 4.420 nan 0.000 0.268 78 P C 0.830 178.137 177.300 0.011 0.000 1.205 78 P CA 1.342 64.445 63.100 0.005 0.000 0.771 78 P CB 1.049 32.748 31.700 -0.001 0.000 0.858 79 G N 0.990 109.799 108.800 0.016 0.000 2.179 79 G HA2 -0.216 3.744 3.960 0.000 0.000 0.260 79 G HA3 -0.216 3.744 3.960 0.000 0.000 0.260 79 G C 0.041 174.961 174.900 0.034 0.000 0.977 79 G CA -0.065 45.047 45.100 0.020 0.000 0.641 79 G HN 0.517 nan 8.290 nan 0.000 0.533 80 V N 1.727 121.668 119.914 0.045 0.000 2.461 80 V HA 0.581 4.701 4.120 0.000 0.000 0.275 80 V C 1.340 177.477 176.094 0.072 0.000 1.047 80 V CA 0.920 63.268 62.300 0.080 0.000 0.955 80 V CB 1.248 33.134 31.823 0.106 0.000 0.988 80 V HN 0.701 nan 8.190 nan 0.000 0.471 81 T N -0.641 113.948 114.554 0.059 0.000 2.969 81 T HA 0.061 4.411 4.350 0.000 0.000 0.258 81 T C 1.047 175.727 174.700 -0.033 0.000 0.962 81 T CA -0.156 61.955 62.100 0.019 0.000 0.903 81 T CB -0.000 68.869 68.868 0.003 0.000 1.177 81 T HN 0.429 nan 8.240 nan 0.000 0.511 82 N N 0.734 119.386 118.700 -0.079 0.000 2.467 82 N HA 0.229 4.969 4.740 0.000 0.000 0.184 82 N C -0.843 174.288 175.510 -0.631 0.000 1.106 82 N CA 0.442 53.291 53.050 -0.334 0.000 0.892 82 N CB 0.056 38.291 38.487 -0.420 0.000 0.969 82 N HN 0.420 nan 8.380 nan 0.000 0.454 83 F N 0.444 120.396 119.950 0.004 0.000 2.576 83 F HA 0.408 4.935 4.527 0.000 0.000 0.313 83 F C 0.130 175.931 175.800 0.000 0.000 1.078 83 F CA -1.085 56.916 58.000 0.001 0.000 0.921 83 F CB 1.912 40.908 39.000 -0.006 0.000 1.232 83 F HN -0.220 nan 8.300 nan 0.000 0.459 84 K N 0.935 121.439 120.400 0.174 0.000 2.532 84 K HA 0.648 4.968 4.320 0.000 0.000 0.265 84 K C -3.431 173.222 176.600 0.089 0.000 0.948 84 K CA -2.313 54.034 56.287 0.099 0.000 0.842 84 K CB 2.118 34.649 32.500 0.052 0.000 1.392 84 K HN 0.107 nan 8.250 nan 0.000 0.436 85 P HA -0.025 nan 4.420 nan 0.000 0.263 85 P C 0.570 177.899 177.300 0.049 0.000 1.175 85 P CA 1.777 64.908 63.100 0.053 0.000 0.761 85 P CB 0.553 32.277 31.700 0.040 0.000 0.794 86 G N 2.081 110.909 108.800 0.048 0.000 2.279 86 G HA2 -0.177 3.783 3.960 0.000 0.000 0.223 86 G HA3 -0.177 3.783 3.960 0.000 0.000 0.223 86 G C -0.100 174.827 174.900 0.046 0.000 1.015 86 G CA -0.371 44.753 45.100 0.040 0.000 0.621 86 G HN 0.512 nan 8.290 nan 0.000 0.506 87 D N 1.855 122.294 120.400 0.066 0.000 2.414 87 D HA 0.379 5.019 4.640 0.000 0.000 0.242 87 D C 0.650 176.997 176.300 0.079 0.000 1.129 87 D CA 0.442 54.490 54.000 0.081 0.000 0.885 87 D CB 0.775 41.655 40.800 0.133 0.000 1.198 87 D HN 0.376 nan 8.370 nan 0.000 0.437 88 K N 0.840 121.282 120.400 0.070 0.000 2.234 88 K HA 0.419 4.739 4.320 0.000 0.000 0.282 88 K C -0.084 176.568 176.600 0.087 0.000 1.039 88 K CA -0.638 55.685 56.287 0.061 0.000 0.928 88 K CB 1.286 33.818 32.500 0.053 0.000 1.039 88 K HN 0.282 nan 8.250 nan 0.000 0.470 89 V N -0.034 119.918 119.914 0.063 0.000 3.160 89 V HA 0.653 4.773 4.120 0.000 0.000 0.310 89 V C -0.769 175.339 176.094 0.023 0.000 1.181 89 V CA -1.097 61.242 62.300 0.066 0.000 1.047 89 V CB 1.900 33.735 31.823 0.020 0.000 1.068 89 V HN 0.645 nan 8.190 nan 0.000 0.441 90 I N 3.036 123.613 120.570 0.013 0.000 2.497 90 I HA 0.496 4.666 4.170 0.000 0.000 0.284 90 I C -2.694 173.293 176.117 -0.218 0.000 1.060 90 I CA -1.685 59.618 61.300 0.004 0.000 1.071 90 I CB 2.950 41.038 38.000 0.147 0.000 1.216 90 I HN 0.581 nan 8.210 nan 0.000 0.442 91 P HA 0.577 nan 4.420 nan 0.000 0.280 91 P C -1.353 175.605 177.300 -0.569 0.000 1.272 91 P CA -0.254 62.444 63.100 -0.671 0.000 0.819 91 P CB 1.358 32.851 31.700 -0.346 0.000 1.122 92 F N -3.274 116.591 119.950 -0.142 0.000 2.719 92 F HA 0.370 4.897 4.527 0.000 0.000 0.309 92 F C 0.813 176.424 175.800 -0.316 0.000 1.138 92 F CA -1.214 56.606 58.000 -0.301 0.000 0.943 92 F CB -0.542 38.046 39.000 -0.687 0.000 1.304 92 F HN 0.249 nan 8.300 nan 0.000 0.445 93 F N 0.405 120.334 119.950 -0.036 0.000 2.407 93 F HA 0.528 5.055 4.527 0.000 0.000 0.299 93 F C 0.761 176.513 175.800 -0.081 0.000 1.097 93 F CA 0.026 57.962 58.000 -0.107 0.000 1.422 93 F CB -0.927 37.943 39.000 -0.216 0.000 1.067 93 F HN 0.525 nan 8.300 nan 0.000 0.539 94 A N 4.043 126.394 122.820 -0.783 0.000 2.391 94 A HA 0.463 4.783 4.320 0.000 0.000 0.316 94 A C -2.391 175.129 177.584 -0.108 0.000 1.381 94 A CA -1.700 50.100 52.037 -0.395 0.000 0.998 94 A CB -0.650 17.835 19.000 -0.858 0.000 1.147 94 A HN 0.150 nan 8.150 nan 0.000 0.545 95 P HA 0.183 nan 4.420 nan 0.000 0.276 95 P C -0.868 176.499 177.300 0.112 0.000 1.252 95 P CA -0.250 62.940 63.100 0.150 0.000 0.802 95 P CB 1.014 32.792 31.700 0.129 0.000 1.035 96 Q N 0.829 120.709 119.800 0.134 0.000 3.412 96 Q HA 0.209 4.549 4.340 0.000 0.000 0.219 96 Q C 0.743 176.808 176.000 0.109 0.000 0.913 96 Q CA -0.394 55.471 55.803 0.102 0.000 0.722 96 Q CB 0.155 28.944 28.738 0.084 0.000 1.385 96 Q HN 0.630 nan 8.270 nan 0.000 0.461 97 C N 1.560 120.913 119.300 0.089 0.000 2.437 97 C HA 0.136 4.596 4.460 0.000 0.000 0.283 97 C C 1.094 176.125 174.990 0.069 0.000 1.424 97 C CA 0.361 59.425 59.018 0.078 0.000 1.782 97 C CB -0.577 27.200 27.740 0.062 0.000 1.833 97 C HN 0.997 nan 8.230 nan 0.000 0.532 98 K N -0.828 119.610 120.400 0.064 0.000 3.529 98 K HA -0.238 4.082 4.320 0.000 0.000 0.313 98 K C 0.162 176.787 176.600 0.042 0.000 1.316 98 K CA 1.611 57.930 56.287 0.054 0.000 0.988 98 K CB -1.326 31.208 32.500 0.057 0.000 1.252 98 K HN 0.737 nan 8.250 nan 0.000 0.438 99 R N 0.267 120.791 120.500 0.041 0.000 2.903 99 R HA 0.244 4.584 4.340 0.000 0.000 0.363 99 R C -0.356 175.962 176.300 0.030 0.000 1.161 99 R CA 0.157 56.276 56.100 0.033 0.000 1.109 99 R CB 0.657 30.977 30.300 0.032 0.000 1.399 99 R HN 0.393 nan 8.270 nan 0.000 0.587 100 C N -3.129 116.189 119.300 0.029 0.000 3.311 100 C HA 0.388 4.848 4.460 0.000 0.000 0.325 100 C C 1.520 176.521 174.990 0.019 0.000 1.352 100 C CA -1.178 57.856 59.018 0.026 0.000 1.308 100 C CB 2.013 29.773 27.740 0.033 0.000 1.619 100 C HN 0.507 nan 8.230 nan 0.000 0.469 101 K N 0.264 120.672 120.400 0.013 0.000 2.044 101 K HA -0.134 4.186 4.320 0.000 0.000 0.210 101 K C 1.717 178.317 176.600 0.000 0.000 1.049 101 K CA 2.222 58.512 56.287 0.005 0.000 0.927 101 K CB -0.333 32.166 32.500 -0.000 0.000 0.713 101 K HN 0.778 nan 8.250 nan 0.000 0.443 102 L N 0.395 121.617 121.223 -0.003 0.000 2.042 102 L HA -0.272 4.068 4.340 0.000 0.000 0.210 102 L C 2.749 179.622 176.870 0.005 0.000 1.076 102 L CA 1.192 56.025 54.840 -0.012 0.000 0.749 102 L CB -0.499 41.546 42.059 -0.022 0.000 0.893 102 L HN 0.391 nan 8.230 nan 0.000 0.432 103 C N -0.272 119.040 119.300 0.020 0.000 2.435 103 C HA -0.095 4.365 4.460 0.000 0.000 0.279 103 C C 2.702 177.708 174.990 0.027 0.000 1.321 103 C CA 0.424 59.461 59.018 0.031 0.000 1.752 103 C CB -0.736 27.029 27.740 0.041 0.000 1.959 103 C HN 0.433 nan 8.230 nan 0.000 0.500 104 L N 0.099 121.333 121.223 0.019 0.000 2.217 104 L HA -0.010 4.330 4.340 0.000 0.000 0.211 104 L C 1.504 178.380 176.870 0.011 0.000 1.107 104 L CA 0.498 55.348 54.840 0.016 0.000 0.783 104 L CB -0.518 41.548 42.059 0.012 0.000 0.919 104 L HN 0.218 nan 8.230 nan 0.000 0.442 105 S N 1.037 116.739 115.700 0.004 0.000 2.531 105 S HA 0.116 4.586 4.470 0.000 0.000 0.279 105 S C -1.309 173.291 174.600 -0.000 0.000 1.305 105 S CA -1.254 56.944 58.200 -0.003 0.000 1.058 105 S CB 0.770 63.962 63.200 -0.014 0.000 0.899 105 S HN 0.034 nan 8.310 nan 0.000 0.493 106 P HA 0.102 nan 4.420 nan 0.000 0.249 106 P C 0.699 177.990 177.300 -0.015 0.000 1.229 106 P CA 0.347 63.445 63.100 -0.003 0.000 0.788 106 P CB 0.072 31.770 31.700 -0.002 0.000 1.072 107 L N -1.528 119.683 121.223 -0.020 0.000 2.592 107 L HA 0.226 4.566 4.340 0.000 0.000 0.227 107 L C 1.099 177.948 176.870 -0.035 0.000 1.127 107 L CA 0.427 55.249 54.840 -0.030 0.000 0.884 107 L CB -0.006 42.034 42.059 -0.031 0.000 1.065 107 L HN 0.016 nan 8.230 nan 0.000 0.457 108 T N -0.660 113.879 114.554 -0.025 0.000 2.821 108 T HA 0.229 4.579 4.350 0.000 0.000 0.306 108 T C -0.503 174.203 174.700 0.010 0.000 1.313 108 T CA -0.631 61.456 62.100 -0.022 0.000 1.012 108 T CB 1.391 70.231 68.868 -0.046 0.000 1.298 108 T HN 0.207 nan 8.240 nan 0.000 0.502 109 N N 2.675 121.402 118.700 0.045 0.000 2.200 109 N HA 0.183 4.924 4.740 0.000 0.000 0.224 109 N C 0.235 175.821 175.510 0.126 0.000 1.179 109 N CA -0.321 52.791 53.050 0.103 0.000 0.877 109 N CB -0.007 38.577 38.487 0.161 0.000 1.072 109 N HN 0.470 nan 8.380 nan 0.000 0.519 110 L N 0.540 121.781 121.223 0.030 0.000 2.472 110 L HA 0.273 4.613 4.340 0.000 0.000 0.260 110 L C 0.186 177.060 176.870 0.008 0.000 1.209 110 L CA -0.422 54.387 54.840 -0.052 0.000 0.817 110 L CB 0.874 42.810 42.059 -0.206 0.000 1.106 110 L HN 0.180 nan 8.230 nan 0.000 0.479 111 C N 0.162 119.480 119.300 0.029 0.000 2.783 111 C HA 0.524 4.985 4.460 0.000 0.000 0.312 111 C C 1.408 176.448 174.990 0.084 0.000 1.182 111 C CA -0.390 58.664 59.018 0.061 0.000 1.432 111 C CB 1.072 28.865 27.740 0.089 0.000 1.933 111 C HN 0.997 nan 8.230 nan 0.000 0.473 112 G N 3.215 112.060 108.800 0.076 0.000 2.586 112 G HA2 -0.142 3.818 3.960 0.000 0.000 0.215 112 G HA3 -0.142 3.818 3.960 0.000 0.000 0.215 112 G C 1.547 176.506 174.900 0.099 0.000 1.128 112 G CA 0.604 45.765 45.100 0.102 0.000 0.774 112 G HN 0.791 nan 8.290 nan 0.000 0.543 113 K N 0.275 120.726 120.400 0.085 0.000 2.097 113 K HA 0.039 4.359 4.320 0.000 0.000 0.206 113 K C 1.142 177.776 176.600 0.057 0.000 1.049 113 K CA 0.110 56.434 56.287 0.063 0.000 0.933 113 K CB -0.439 32.102 32.500 0.067 0.000 0.717 113 K HN 0.322 nan 8.250 nan 0.000 0.442 114 L N 1.738 123.026 121.223 0.109 0.000 2.453 114 L HA 0.021 4.361 4.340 0.000 0.000 0.272 114 L C 1.634 178.441 176.870 -0.105 0.000 1.182 114 L CA 0.061 54.956 54.840 0.091 0.000 0.858 114 L CB 0.447 42.664 42.059 0.263 0.000 1.120 114 L HN 0.085 nan 8.230 nan 0.000 0.474 115 R N 0.863 121.178 120.500 -0.309 0.000 2.125 115 R HA 0.103 4.443 4.340 0.000 0.000 0.195 115 R C 0.589 176.352 176.300 -0.895 0.000 1.138 115 R CA -0.269 55.516 56.100 -0.525 0.000 1.123 115 R CB 0.052 30.199 30.300 -0.256 0.000 1.049 115 R HN 0.527 nan 8.270 nan 0.000 0.503 116 N N 0.896 119.289 118.700 -0.512 0.000 2.442 116 N HA -0.002 4.738 4.740 0.000 0.000 0.265 116 N C -0.797 174.538 175.510 -0.293 0.000 1.138 116 N CA 0.350 53.190 53.050 -0.350 0.000 0.956 116 N CB 0.621 39.048 38.487 -0.101 0.000 1.067 116 N HN 0.031 nan 8.380 nan 0.000 0.474 117 F N 2.479 122.424 119.950 -0.009 0.000 2.683 117 F HA 0.357 4.885 4.527 0.000 0.000 0.306 117 F C 1.159 176.914 175.800 -0.075 0.000 1.102 117 F CA -0.330 57.638 58.000 -0.052 0.000 1.244 117 F CB 0.493 39.457 39.000 -0.060 0.000 1.029 117 F HN 0.377 nan 8.300 nan 0.000 0.545 118 K N -0.978 119.462 120.400 0.067 0.000 2.511 118 K HA 0.222 4.543 4.320 0.000 0.000 0.206 118 K C -0.580 175.738 176.600 -0.471 0.000 1.333 118 K CA 0.498 56.688 56.287 -0.162 0.000 0.957 118 K CB 0.735 33.174 32.500 -0.102 0.000 1.172 118 K HN 0.157 nan 8.250 nan 0.000 0.547 119 Y N 0.670 120.974 120.300 0.007 0.000 2.490 119 Y HA 0.273 4.823 4.550 0.000 0.000 0.346 119 Y C -2.061 173.821 175.900 -0.030 0.000 1.023 119 Y CA -1.943 56.150 58.100 -0.012 0.000 1.142 119 Y CB 1.492 39.936 38.460 -0.027 0.000 1.126 119 Y HN -0.079 nan 8.280 nan 0.000 0.647 120 P HA -0.212 nan 4.420 nan 0.000 0.218 120 P C 1.931 179.201 177.300 -0.051 0.000 1.146 120 P CA 1.813 64.940 63.100 0.045 0.000 0.813 120 P CB 0.360 32.121 31.700 0.103 0.000 0.778 121 T N -0.832 113.695 114.554 -0.045 0.000 2.881 121 T HA -0.111 4.239 4.350 0.000 0.000 0.270 121 T C 1.334 175.972 174.700 -0.104 0.000 1.068 121 T CA 0.974 63.007 62.100 -0.112 0.000 1.131 121 T CB -0.800 68.082 68.868 0.024 0.000 0.871 121 T HN 0.162 nan 8.240 nan 0.000 0.479 122 I N -1.249 119.297 120.570 -0.040 0.000 3.928 122 I HA 0.428 4.598 4.170 0.000 0.000 0.335 122 I C 0.173 176.228 176.117 -0.103 0.000 1.325 122 I CA -0.608 60.643 61.300 -0.081 0.000 1.107 122 I CB -0.102 37.838 38.000 -0.099 0.000 1.014 122 I HN -0.028 nan 8.210 nan 0.000 0.400 123 D N 1.610 121.953 120.400 -0.096 0.000 2.340 123 D HA 0.203 4.843 4.640 0.000 0.000 0.251 123 D C 0.087 176.331 176.300 -0.092 0.000 1.080 123 D CA 0.136 54.086 54.000 -0.085 0.000 0.971 123 D CB 0.737 41.500 40.800 -0.061 0.000 1.137 123 D HN 0.284 nan 8.370 nan 0.000 0.475 124 Q N -0.235 119.528 119.800 -0.062 0.000 2.468 124 Q HA -0.199 4.141 4.340 0.000 0.000 0.289 124 Q C 0.079 176.068 176.000 -0.019 0.000 1.299 124 Q CA 0.716 56.490 55.803 -0.047 0.000 0.838 124 Q CB -1.158 27.556 28.738 -0.040 0.000 1.195 124 Q HN 0.671 nan 8.270 nan 0.000 0.456 125 E N 0.180 120.384 120.200 0.006 0.000 2.479 125 E HA 0.111 4.461 4.350 0.000 0.000 0.193 125 E C 0.294 177.035 176.600 0.236 0.000 1.049 125 E CA 0.379 56.846 56.400 0.111 0.000 0.870 125 E CB 0.434 30.121 29.700 -0.021 0.000 0.944 125 E HN 0.564 nan 8.360 nan 0.000 0.492 126 L N 0.158 121.420 121.223 0.064 0.000 2.491 126 L HA 0.380 4.720 4.340 0.000 0.000 0.254 126 L C 0.029 176.773 176.870 -0.209 0.000 1.048 126 L CA -1.281 53.536 54.840 -0.039 0.000 0.855 126 L CB 1.630 43.721 42.059 0.053 0.000 1.466 126 L HN -0.130 nan 8.230 nan 0.000 0.409 127 M N 0.155 119.575 119.600 -0.300 0.000 2.055 127 M HA 0.172 4.652 4.480 0.000 0.000 0.279 127 M C 1.325 177.546 176.300 -0.132 0.000 1.236 127 M CA -0.003 55.145 55.300 -0.254 0.000 1.074 127 M CB 0.175 32.614 32.600 -0.268 0.000 1.394 127 M HN 0.528 nan 8.290 nan 0.000 0.492 128 E N 1.455 121.593 120.200 -0.104 0.000 2.065 128 E HA -0.218 4.132 4.350 0.000 0.000 0.201 128 E C 0.902 177.470 176.600 -0.053 0.000 1.016 128 E CA 1.854 58.215 56.400 -0.065 0.000 0.818 128 E CB -0.661 29.008 29.700 -0.051 0.000 0.749 128 E HN 0.681 nan 8.360 nan 0.000 0.453 129 D N 0.767 121.135 120.400 -0.055 0.000 2.355 129 D HA -0.120 4.520 4.640 0.000 0.000 0.253 129 D C -0.215 176.063 176.300 -0.035 0.000 1.187 129 D CA -0.005 53.971 54.000 -0.040 0.000 0.900 129 D CB -0.141 40.636 40.800 -0.038 0.000 0.915 129 D HN -0.130 nan 8.370 nan 0.000 0.516 130 R N -0.124 120.353 120.500 -0.039 0.000 3.322 130 R HA -0.153 4.187 4.340 0.000 0.000 0.253 130 R C 0.009 176.300 176.300 -0.014 0.000 0.987 130 R CA 1.258 57.346 56.100 -0.020 0.000 0.666 130 R CB -3.140 27.158 30.300 -0.005 0.000 1.072 130 R HN 0.650 nan 8.270 nan 0.000 0.447 131 T N -5.092 109.439 114.554 -0.037 0.000 2.865 131 T HA 0.664 5.014 4.350 0.000 0.000 0.294 131 T C -0.209 174.470 174.700 -0.036 0.000 1.119 131 T CA -0.420 61.663 62.100 -0.028 0.000 1.007 131 T CB 2.799 71.649 68.868 -0.031 0.000 1.225 131 T HN 0.091 nan 8.240 nan 0.000 0.515 132 S N -0.984 114.724 115.700 0.014 0.000 2.578 132 S HA 0.501 4.972 4.470 0.000 0.000 0.301 132 S C 0.594 175.236 174.600 0.069 0.000 1.091 132 S CA -0.927 57.344 58.200 0.119 0.000 1.032 132 S CB 1.091 64.396 63.200 0.175 0.000 1.064 132 S HN 0.657 nan 8.310 nan 0.000 0.508 133 R N 1.453 122.011 120.500 0.097 0.000 2.312 133 R HA 0.211 4.551 4.340 0.000 0.000 0.205 133 R C -0.743 175.415 176.300 -0.237 0.000 0.904 133 R CA 0.278 56.278 56.100 -0.166 0.000 1.052 133 R CB -0.337 29.779 30.300 -0.306 0.000 1.014 133 R HN 0.490 nan 8.270 nan 0.000 0.503 134 F N 0.561 120.521 119.950 0.015 0.000 2.421 134 F HA 0.395 4.922 4.527 0.000 0.000 0.337 134 F C 0.510 176.296 175.800 -0.024 0.000 1.105 134 F CA -0.510 57.455 58.000 -0.057 0.000 1.049 134 F CB 1.724 40.625 39.000 -0.166 0.000 1.139 134 F HN -0.347 nan 8.300 nan 0.000 0.479 135 T N 2.090 116.768 114.554 0.205 0.000 2.952 135 T HA 0.476 4.826 4.350 0.000 0.000 0.305 135 T C -1.674 173.105 174.700 0.131 0.000 1.064 135 T CA -0.637 61.543 62.100 0.132 0.000 1.008 135 T CB 1.608 70.533 68.868 0.094 0.000 1.078 135 T HN 0.782 nan 8.240 nan 0.000 0.459 136 C N 4.221 123.615 119.300 0.157 0.000 2.599 136 C HA 0.571 5.031 4.460 0.000 0.000 0.354 136 C C -0.410 174.743 174.990 0.272 0.000 1.092 136 C CA -0.624 58.519 59.018 0.209 0.000 1.280 136 C CB -0.639 27.234 27.740 0.221 0.000 1.829 136 C HN 1.074 nan 8.230 nan 0.000 0.454 137 K N 4.361 124.868 120.400 0.180 0.000 3.244 137 K HA -0.172 4.148 4.320 0.000 0.000 0.270 137 K C 1.016 177.674 176.600 0.098 0.000 1.016 137 K CA 1.029 57.387 56.287 0.119 0.000 0.754 137 K CB -1.484 31.071 32.500 0.092 0.000 1.326 137 K HN 1.967 nan 8.250 nan 0.000 0.465 138 G N -0.024 108.829 108.800 0.089 0.000 2.186 138 G HA2 -0.386 3.574 3.960 0.000 0.000 0.266 138 G HA3 -0.386 3.574 3.960 0.000 0.000 0.266 138 G C 0.055 175.004 174.900 0.083 0.000 0.982 138 G CA 1.128 46.269 45.100 0.069 0.000 0.670 138 G HN 0.469 nan 8.290 nan 0.000 0.533 139 R N -0.240 120.340 120.500 0.133 0.000 2.668 139 R HA 0.626 4.966 4.340 0.000 0.000 0.279 139 R C -0.114 176.260 176.300 0.123 0.000 0.976 139 R CA -0.318 55.872 56.100 0.149 0.000 0.978 139 R CB 1.582 32.040 30.300 0.264 0.000 1.133 139 R HN 0.133 nan 8.270 nan 0.000 0.484 140 S N 2.265 118.005 115.700 0.067 0.000 2.499 140 S HA 0.394 4.864 4.470 0.000 0.000 0.279 140 S C -0.202 174.384 174.600 -0.023 0.000 1.219 140 S CA -0.676 57.534 58.200 0.016 0.000 1.062 140 S CB 0.351 63.525 63.200 -0.042 0.000 0.978 140 S HN 0.300 nan 8.310 nan 0.000 0.489 141 I N 4.652 125.228 120.570 0.011 0.000 2.441 141 I HA 0.315 4.485 4.170 0.000 0.000 0.295 141 I C -0.407 175.751 176.117 0.069 0.000 0.994 141 I CA -0.810 60.483 61.300 -0.010 0.000 1.144 141 I CB 0.741 38.712 38.000 -0.049 0.000 1.314 141 I HN 0.584 nan 8.210 nan 0.000 0.445 142 Y N 4.545 124.910 120.300 0.108 0.000 2.397 142 Y HA 0.140 4.690 4.550 0.000 0.000 0.335 142 Y C 1.298 177.332 175.900 0.224 0.000 1.213 142 Y CA 0.462 58.662 58.100 0.166 0.000 1.391 142 Y CB 0.307 38.813 38.460 0.077 0.000 1.293 142 Y HN 0.413 nan 8.280 nan 0.000 0.557 143 H N 1.540 120.851 119.070 0.402 0.000 2.509 143 H HA 0.226 4.782 4.556 0.000 0.000 0.359 143 H C -1.237 174.279 175.328 0.312 0.000 1.253 143 H CA -0.390 55.883 56.048 0.375 0.000 1.373 143 H CB 1.218 31.127 29.762 0.245 0.000 1.555 143 H HN 0.491 nan 8.280 nan 0.000 0.586 144 F N 1.209 121.276 119.950 0.195 0.000 2.536 144 F HA 0.185 4.712 4.527 0.000 0.000 0.322 144 F C 0.048 175.872 175.800 0.040 0.000 1.144 144 F CA -0.832 57.197 58.000 0.048 0.000 0.924 144 F CB 0.564 39.547 39.000 -0.029 0.000 1.181 144 F HN 0.643 nan 8.300 nan 0.000 0.438 145 M N 5.151 124.385 119.600 -0.610 0.000 2.333 145 M HA -0.238 4.242 4.480 0.000 0.000 0.199 145 M C 1.138 177.362 176.300 -0.128 0.000 0.376 145 M CA 1.265 56.266 55.300 -0.499 0.000 0.440 145 M CB -1.930 30.146 32.600 -0.873 0.000 1.506 145 M HN 1.180 nan 8.290 nan 0.000 0.889 146 G N -1.810 106.972 108.800 -0.031 0.000 2.187 146 G HA2 -0.253 3.707 3.960 0.000 0.000 0.261 146 G HA3 -0.253 3.707 3.960 0.000 0.000 0.261 146 G C 0.343 175.273 174.900 0.050 0.000 1.000 146 G CA 0.551 45.661 45.100 0.017 0.000 0.718 146 G HN 0.549 nan 8.290 nan 0.000 0.519 147 V N -1.227 118.753 119.914 0.110 0.000 3.278 147 V HA 0.406 4.526 4.120 0.000 0.000 0.215 147 V C 1.626 177.838 176.094 0.196 0.000 1.287 147 V CA 1.129 63.501 62.300 0.119 0.000 1.302 147 V CB 0.049 31.947 31.823 0.124 0.000 1.228 147 V HN 1.019 nan 8.190 nan 0.000 0.523 148 S N 1.872 117.701 115.700 0.215 0.000 3.578 148 S HA -0.133 4.337 4.470 0.000 0.000 0.449 148 S C 1.027 175.687 174.600 0.099 0.000 0.853 148 S CA 0.645 58.947 58.200 0.170 0.000 1.348 148 S CB -0.943 62.436 63.200 0.298 0.000 0.907 148 S HN 0.949 nan 8.310 nan 0.000 0.627 149 S N -0.419 115.285 115.700 0.007 0.000 2.575 149 S HA 0.218 4.688 4.470 0.000 0.000 0.215 149 S C 0.430 175.203 174.600 0.287 0.000 0.966 149 S CA -0.214 58.036 58.200 0.083 0.000 0.911 149 S CB -0.103 63.139 63.200 0.070 0.000 0.780 149 S HN 0.463 nan 8.310 nan 0.000 0.514 150 F N 3.193 123.243 119.950 0.167 0.000 2.913 150 F HA 0.577 5.104 4.527 0.000 0.000 0.306 150 F C 0.850 176.761 175.800 0.185 0.000 1.205 150 F CA -1.376 56.805 58.000 0.303 0.000 1.359 150 F CB -1.067 38.088 39.000 0.259 0.000 1.260 150 F HN 0.232 nan 8.300 nan 0.000 0.545 151 S N -0.533 115.269 115.700 0.171 0.000 2.533 151 S HA 0.194 4.664 4.470 0.000 0.000 0.271 151 S C 0.650 174.974 174.600 -0.459 0.000 1.143 151 S CA -0.543 57.602 58.200 -0.092 0.000 0.891 151 S CB 1.556 64.680 63.200 -0.127 0.000 1.105 151 S HN 0.363 nan 8.310 nan 0.000 0.468 152 Q N 1.879 121.139 119.800 -0.899 0.000 2.234 152 Q HA -0.020 4.320 4.340 0.000 0.000 0.206 152 Q C -0.897 174.524 176.000 -0.964 0.000 0.980 152 Q CA 1.551 56.432 55.803 -1.537 0.000 0.869 152 Q CB 0.064 28.142 28.738 -1.100 0.000 0.912 152 Q HN 0.704 nan 8.270 nan 0.000 0.436 153 Y N -1.132 118.982 120.300 -0.310 0.000 2.406 153 Y HA 0.457 5.008 4.550 0.000 0.000 0.340 153 Y C -0.342 175.583 175.900 0.042 0.000 0.975 153 Y CA -0.726 57.297 58.100 -0.128 0.000 1.056 153 Y CB 2.418 40.827 38.460 -0.085 0.000 1.210 153 Y HN -0.248 nan 8.280 nan 0.000 0.448 154 T N 2.074 116.731 114.554 0.170 0.000 2.883 154 T HA 0.758 5.109 4.350 0.000 0.000 0.301 154 T C -1.872 172.870 174.700 0.069 0.000 1.158 154 T CA -0.561 61.678 62.100 0.232 0.000 1.007 154 T CB 1.162 70.183 68.868 0.254 0.000 1.186 154 T HN 0.318 nan 8.240 nan 0.000 0.499 155 V N 3.910 123.817 119.914 -0.011 0.000 2.448 155 V HA 0.761 4.881 4.120 0.000 0.000 0.295 155 V C 0.033 176.103 176.094 -0.039 0.000 1.025 155 V CA -0.621 61.646 62.300 -0.056 0.000 0.859 155 V CB 1.215 32.973 31.823 -0.108 0.000 0.988 155 V HN 0.857 nan 8.190 nan 0.000 0.431 156 V N 1.533 121.390 119.914 -0.095 0.000 3.102 156 V HA 0.803 4.923 4.120 0.000 0.000 0.312 156 V C 0.064 176.064 176.094 -0.157 0.000 1.135 156 V CA -0.717 61.512 62.300 -0.119 0.000 1.022 156 V CB 2.013 33.743 31.823 -0.154 0.000 1.056 156 V HN 0.788 nan 8.190 nan 0.000 0.436 157 S N 0.306 115.923 115.700 -0.139 0.000 2.585 157 S HA 0.191 4.661 4.470 0.000 0.000 0.273 157 S C 0.928 175.443 174.600 -0.142 0.000 1.339 157 S CA 0.414 58.545 58.200 -0.115 0.000 1.028 157 S CB 0.717 63.873 63.200 -0.074 0.000 0.906 157 S HN 0.931 nan 8.310 nan 0.000 0.528 158 E N 2.342 122.486 120.200 -0.094 0.000 2.204 158 E HA -0.129 4.221 4.350 0.000 0.000 0.195 158 E C 1.933 178.549 176.600 0.026 0.000 0.990 158 E CA 1.111 57.475 56.400 -0.059 0.000 0.821 158 E CB -0.216 29.537 29.700 0.088 0.000 0.750 158 E HN 0.780 nan 8.360 nan 0.000 0.477 159 A N 0.830 123.671 122.820 0.035 0.000 2.168 159 A HA -0.064 4.257 4.320 0.000 0.000 0.215 159 A C 1.094 178.752 177.584 0.123 0.000 1.152 159 A CA 0.730 52.825 52.037 0.097 0.000 0.716 159 A CB -0.070 18.977 19.000 0.079 0.000 0.794 159 A HN 0.102 nan 8.150 nan 0.000 0.465 160 N N -0.409 118.272 118.700 -0.032 0.000 2.273 160 N HA 0.372 5.112 4.740 0.000 0.000 0.231 160 N C -0.916 174.110 175.510 -0.807 0.000 1.134 160 N CA -0.068 52.876 53.050 -0.176 0.000 0.856 160 N CB 0.811 39.208 38.487 -0.150 0.000 1.068 160 N HN 0.418 nan 8.380 nan 0.000 0.510 161 L N -3.381 117.436 121.223 -0.677 0.000 2.622 161 L HA 0.974 5.314 4.340 0.000 0.000 0.258 161 L C -1.261 175.565 176.870 -0.074 0.000 0.996 161 L CA -2.115 52.213 54.840 -0.853 0.000 0.858 161 L CB 0.766 42.446 42.059 -0.631 0.000 1.449 161 L HN -0.194 nan 8.230 nan 0.000 0.411 162 A N 0.794 123.682 122.820 0.113 0.000 2.414 162 A HA 0.860 5.180 4.320 0.000 0.000 0.306 162 A C -0.741 177.063 177.584 0.366 0.000 1.054 162 A CA -0.745 51.542 52.037 0.416 0.000 0.724 162 A CB 1.655 20.945 19.000 0.483 0.000 1.267 162 A HN 0.892 nan 8.150 nan 0.000 0.418 163 R N 1.243 121.956 120.500 0.354 0.000 2.308 163 R HA 0.545 4.885 4.340 0.000 0.000 0.305 163 R C -0.334 176.049 176.300 0.138 0.000 1.053 163 R CA -0.121 56.120 56.100 0.236 0.000 0.957 163 R CB 0.642 30.983 30.300 0.069 0.000 1.022 163 R HN 0.836 nan 8.270 nan 0.000 0.461 164 V N 0.315 120.300 119.914 0.118 0.000 3.166 164 V HA 0.372 4.492 4.120 0.000 0.000 0.317 164 V C -0.272 175.859 176.094 0.063 0.000 1.136 164 V CA -1.174 61.180 62.300 0.090 0.000 1.035 164 V CB 1.499 33.382 31.823 0.101 0.000 1.110 164 V HN 0.846 nan 8.190 nan 0.000 0.450 165 D N 1.249 121.680 120.400 0.051 0.000 2.730 165 D HA -0.078 4.562 4.640 0.000 0.000 0.225 165 D C 0.916 177.236 176.300 0.032 0.000 1.107 165 D CA 0.887 54.907 54.000 0.033 0.000 0.837 165 D CB 0.571 41.386 40.800 0.025 0.000 1.171 165 D HN 0.682 nan 8.370 nan 0.000 0.498 166 D N 3.253 123.666 120.400 0.022 0.000 2.265 166 D HA -0.149 4.491 4.640 0.000 0.000 0.208 166 D C 0.621 176.932 176.300 0.018 0.000 0.977 166 D CA 1.065 55.077 54.000 0.021 0.000 0.871 166 D CB 0.167 40.975 40.800 0.013 0.000 0.925 166 D HN 0.665 nan 8.370 nan 0.000 0.485 167 E N 0.090 120.297 120.200 0.012 0.000 2.499 167 E HA 0.305 4.655 4.350 0.000 0.000 0.199 167 E C 0.074 176.682 176.600 0.013 0.000 1.016 167 E CA -0.360 56.043 56.400 0.006 0.000 0.933 167 E CB 0.862 30.556 29.700 -0.009 0.000 1.050 167 E HN 0.056 nan 8.360 nan 0.000 0.462 168 A N 2.107 124.946 122.820 0.032 0.000 2.477 168 A HA 0.056 4.376 4.320 0.000 0.000 0.246 168 A C 0.268 177.893 177.584 0.068 0.000 1.078 168 A CA -0.347 51.726 52.037 0.061 0.000 0.770 168 A CB 0.088 19.134 19.000 0.077 0.000 1.011 168 A HN 0.118 nan 8.150 nan 0.000 0.494 169 N N 2.805 121.565 118.700 0.100 0.000 2.421 169 N HA 0.119 4.859 4.740 0.000 0.000 0.260 169 N C 0.711 176.275 175.510 0.089 0.000 1.173 169 N CA -0.087 53.020 53.050 0.095 0.000 0.960 169 N CB -0.146 38.417 38.487 0.127 0.000 1.273 169 N HN 0.602 nan 8.380 nan 0.000 0.497 170 L N 2.078 123.338 121.223 0.062 0.000 2.261 170 L HA -0.125 4.215 4.340 0.000 0.000 0.216 170 L C 1.363 178.262 176.870 0.047 0.000 1.114 170 L CA 1.098 55.969 54.840 0.052 0.000 0.777 170 L CB -0.153 41.931 42.059 0.042 0.000 0.910 170 L HN 0.586 nan 8.230 nan 0.000 0.440 171 E N -0.738 119.492 120.200 0.049 0.000 2.502 171 E HA -0.023 4.327 4.350 0.000 0.000 0.194 171 E C 1.606 178.221 176.600 0.025 0.000 1.062 171 E CA -0.045 56.380 56.400 0.042 0.000 0.867 171 E CB 0.366 30.092 29.700 0.042 0.000 0.888 171 E HN 0.296 nan 8.360 nan 0.000 0.510 172 R N -0.639 119.869 120.500 0.014 0.000 2.562 172 R HA 0.089 4.429 4.340 0.000 0.000 0.191 172 R C 1.923 178.127 176.300 -0.161 0.000 0.835 172 R CA 0.214 56.276 56.100 -0.064 0.000 1.036 172 R CB -0.541 29.746 30.300 -0.021 0.000 1.437 172 R HN 0.035 nan 8.270 nan 0.000 0.654 173 V N 2.815 122.677 119.914 -0.087 0.000 3.078 173 V HA -0.183 3.937 4.120 0.000 0.000 0.265 173 V C 2.227 178.306 176.094 -0.025 0.000 1.122 173 V CA 1.820 64.067 62.300 -0.088 0.000 1.141 173 V CB -0.662 31.181 31.823 0.034 0.000 0.735 173 V HN 0.510 nan 8.190 nan 0.000 0.498 174 C N -0.953 118.348 119.300 0.001 0.000 2.410 174 C HA -0.113 4.348 4.460 0.000 0.000 0.281 174 C C 2.334 177.352 174.990 0.046 0.000 1.318 174 C CA 0.557 59.598 59.018 0.039 0.000 1.776 174 C CB -1.867 25.902 27.740 0.048 0.000 1.942 174 C HN 0.523 nan 8.230 nan 0.000 0.508 175 L N 0.650 121.871 121.223 -0.003 0.000 2.265 175 L HA -0.044 4.296 4.340 0.000 0.000 0.215 175 L C 2.665 179.590 176.870 0.092 0.000 1.117 175 L CA 1.292 56.145 54.840 0.020 0.000 0.782 175 L CB -0.487 41.532 42.059 -0.066 0.000 0.914 175 L HN 0.325 nan 8.230 nan 0.000 0.441 176 I N -0.242 120.370 120.570 0.070 0.000 3.001 176 I HA -0.130 4.041 4.170 0.000 0.000 0.268 176 I C 2.458 178.727 176.117 0.253 0.000 1.267 176 I CA 0.803 62.194 61.300 0.152 0.000 1.472 176 I CB -0.579 37.478 38.000 0.095 0.000 1.089 176 I HN 0.257 nan 8.210 nan 0.000 0.468 177 G N -0.288 108.656 108.800 0.241 0.000 2.448 177 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 177 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 177 G C 1.450 176.624 174.900 0.458 0.000 1.127 177 G CA 1.204 46.496 45.100 0.319 0.000 0.766 177 G HN 0.541 nan 8.290 nan 0.000 0.552 178 C N -2.765 116.770 119.300 0.393 0.000 3.489 178 C HA 0.424 4.884 4.460 0.000 0.000 0.408 178 C C 2.802 177.968 174.990 0.293 0.000 1.581 178 C CA 1.472 60.782 59.018 0.487 0.000 2.051 178 C CB -0.598 27.453 27.740 0.519 0.000 2.483 178 C HN 0.402 nan 8.230 nan 0.000 0.495 179 G N 0.870 109.798 108.800 0.213 0.000 2.552 179 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 179 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 179 G C 1.314 176.274 174.900 0.099 0.000 1.240 179 G CA 1.554 46.744 45.100 0.151 0.000 0.796 179 G HN 0.638 nan 8.290 nan 0.000 0.568 180 F N 2.169 122.099 119.950 -0.033 0.000 2.046 180 F HA -0.146 4.381 4.527 0.000 0.000 0.297 180 F C 3.019 178.763 175.800 -0.093 0.000 1.123 180 F CA 2.171 60.103 58.000 -0.114 0.000 1.199 180 F CB -0.608 38.251 39.000 -0.234 0.000 0.972 180 F HN 0.170 nan 8.300 nan 0.000 0.474 181 S N -0.045 115.533 115.700 -0.204 0.000 2.374 181 S HA -0.242 4.228 4.470 0.000 0.000 0.227 181 S C 2.189 176.643 174.600 -0.245 0.000 1.037 181 S CA 1.566 59.570 58.200 -0.327 0.000 1.024 181 S CB -0.734 62.132 63.200 -0.557 0.000 0.861 181 S HN 0.483 nan 8.310 nan 0.000 0.456 182 S N 0.984 116.539 115.700 -0.241 0.000 2.356 182 S HA -0.054 4.416 4.470 0.000 0.000 0.223 182 S C 2.206 176.733 174.600 -0.121 0.000 1.032 182 S CA 1.218 59.335 58.200 -0.138 0.000 1.005 182 S CB -0.874 62.347 63.200 0.035 0.000 0.867 182 S HN 0.670 nan 8.310 nan 0.000 0.449 183 G N -0.126 108.598 108.800 -0.126 0.000 2.394 183 G HA2 -0.188 3.772 3.960 0.000 0.000 0.214 183 G HA3 -0.188 3.772 3.960 0.000 0.000 0.214 183 G C 1.275 176.083 174.900 -0.155 0.000 1.176 183 G CA 0.614 45.647 45.100 -0.111 0.000 0.786 183 G HN 0.481 nan 8.290 nan 0.000 0.533 184 Y N 2.024 122.036 120.300 -0.479 0.000 2.081 184 Y HA -0.112 4.438 4.550 0.000 0.000 0.280 184 Y C 2.785 178.541 175.900 -0.240 0.000 1.163 184 Y CA 1.777 59.585 58.100 -0.486 0.000 1.135 184 Y CB -0.692 37.126 38.460 -1.069 0.000 0.970 184 Y HN 0.115 nan 8.280 nan 0.000 0.498 185 G N -0.709 107.997 108.800 -0.157 0.000 2.443 185 G HA2 -0.152 3.808 3.960 0.000 0.000 0.219 185 G HA3 -0.152 3.808 3.960 0.000 0.000 0.219 185 G C 1.813 176.384 174.900 -0.547 0.000 1.131 185 G CA 0.815 45.536 45.100 -0.632 0.000 0.775 185 G HN 0.633 nan 8.290 nan 0.000 0.547 186 A N 1.225 123.850 122.820 -0.326 0.000 1.908 186 A HA 0.229 4.549 4.320 0.000 0.000 0.218 186 A C 2.794 180.236 177.584 -0.236 0.000 1.181 186 A CA 2.291 54.190 52.037 -0.230 0.000 0.627 186 A CB -0.732 18.195 19.000 -0.121 0.000 0.818 186 A HN 0.692 nan 8.150 nan 0.000 0.445 187 A N -0.198 122.475 122.820 -0.244 0.000 1.854 187 A HA 0.005 4.326 4.320 0.000 0.000 0.214 187 A C 2.145 179.532 177.584 -0.329 0.000 1.192 187 A CA 1.462 53.353 52.037 -0.243 0.000 0.611 187 A CB -0.558 18.328 19.000 -0.191 0.000 0.832 187 A HN 0.476 nan 8.150 nan 0.000 0.442 188 I N -0.089 120.233 120.570 -0.414 0.000 2.193 188 I HA -0.198 3.972 4.170 0.000 0.000 0.240 188 I C 2.110 177.979 176.117 -0.415 0.000 1.084 188 I CA 1.236 62.281 61.300 -0.424 0.000 1.365 188 I CB -0.370 37.323 38.000 -0.512 0.000 1.064 188 I HN 0.317 nan 8.210 nan 0.000 0.410 189 N N -0.022 118.363 118.700 -0.525 0.000 2.278 189 N HA -0.035 4.706 4.740 0.000 0.000 0.181 189 N C 1.858 177.184 175.510 -0.306 0.000 1.023 189 N CA 1.569 54.342 53.050 -0.461 0.000 0.862 189 N CB -0.483 37.602 38.487 -0.670 0.000 1.003 189 N HN 0.249 nan 8.380 nan 0.000 0.431 190 T N 1.260 115.644 114.554 -0.283 0.000 2.735 190 T HA 0.093 4.443 4.350 0.000 0.000 0.256 190 T C 2.038 176.665 174.700 -0.123 0.000 1.042 190 T CA 1.253 63.251 62.100 -0.170 0.000 1.147 190 T CB -0.352 68.435 68.868 -0.135 0.000 0.865 190 T HN 0.265 nan 8.240 nan 0.000 0.421 191 A N 0.916 123.651 122.820 -0.141 0.000 2.014 191 A HA 0.089 4.409 4.320 0.000 0.000 0.218 191 A C 0.951 178.406 177.584 -0.214 0.000 1.163 191 A CA 0.734 52.712 52.037 -0.098 0.000 0.652 191 A CB -0.441 18.496 19.000 -0.105 0.000 0.808 191 A HN 0.556 nan 8.150 nan 0.000 0.449 192 K N -0.619 119.609 120.400 -0.287 0.000 3.244 192 K HA -0.114 4.206 4.320 0.000 0.000 0.270 192 K C -0.536 175.739 176.600 -0.541 0.000 1.016 192 K CA 0.357 56.463 56.287 -0.303 0.000 0.754 192 K CB -2.077 30.333 32.500 -0.149 0.000 1.326 192 K HN 0.271 nan 8.250 nan 0.000 0.465 193 V N 1.531 121.027 119.914 -0.696 0.000 2.617 193 V HA -0.033 4.087 4.120 0.000 0.000 0.304 193 V C 1.281 177.129 176.094 -0.410 0.000 1.040 193 V CA 0.849 62.617 62.300 -0.886 0.000 1.149 193 V CB 0.921 32.450 31.823 -0.489 0.000 0.914 193 V HN 0.523 nan 8.190 nan 0.000 0.487 194 T N 3.919 118.345 114.554 -0.212 0.000 2.940 194 T HA 0.572 4.922 4.350 0.000 0.000 0.288 194 T C -2.827 171.893 174.700 0.033 0.000 1.033 194 T CA -2.542 59.550 62.100 -0.013 0.000 1.033 194 T CB 1.798 70.724 68.868 0.096 0.000 1.079 194 T HN 0.401 nan 8.240 nan 0.000 0.496 195 P HA 0.271 nan 4.420 nan 0.000 0.265 195 P C 1.172 178.497 177.300 0.042 0.000 1.193 195 P CA 1.223 64.338 63.100 0.025 0.000 0.765 195 P CB 0.173 31.881 31.700 0.013 0.000 0.823 196 G N 1.892 110.719 108.800 0.045 0.000 2.212 196 G HA2 -0.270 3.690 3.960 0.000 0.000 0.266 196 G HA3 -0.270 3.690 3.960 0.000 0.000 0.266 196 G C 0.498 175.443 174.900 0.075 0.000 0.978 196 G CA 0.434 45.563 45.100 0.049 0.000 0.632 196 G HN 0.784 nan 8.290 nan 0.000 0.537 197 S N -0.442 115.328 115.700 0.117 0.000 2.608 197 S HA 0.647 5.117 4.470 0.000 0.000 0.261 197 S C 0.178 174.875 174.600 0.162 0.000 1.314 197 S CA 0.697 59.006 58.200 0.182 0.000 0.992 197 S CB 1.672 65.096 63.200 0.374 0.000 0.935 197 S HN 0.595 nan 8.310 nan 0.000 0.564 198 T N 1.085 115.740 114.554 0.169 0.000 2.824 198 T HA 0.613 4.963 4.350 0.000 0.000 0.280 198 T C -0.561 174.237 174.700 0.163 0.000 0.995 198 T CA -0.471 61.704 62.100 0.124 0.000 1.009 198 T CB 0.405 69.321 68.868 0.081 0.000 0.955 198 T HN 0.818 nan 8.240 nan 0.000 0.452 199 C N 2.100 121.474 119.300 0.124 0.000 2.802 199 C HA 0.954 5.414 4.460 0.000 0.000 0.307 199 C C -0.016 175.010 174.990 0.059 0.000 1.222 199 C CA -0.956 58.142 59.018 0.133 0.000 1.580 199 C CB 1.155 28.968 27.740 0.121 0.000 2.119 199 C HN 1.023 nan 8.230 nan 0.000 0.479 200 A N 1.401 124.261 122.820 0.067 0.000 2.359 200 A HA 0.812 5.132 4.320 0.000 0.000 0.303 200 A C -1.273 176.311 177.584 -0.001 0.000 1.066 200 A CA -0.292 51.726 52.037 -0.032 0.000 0.730 200 A CB 0.967 19.960 19.000 -0.012 0.000 1.211 200 A HN 0.751 nan 8.150 nan 0.000 0.439 201 V N 2.817 122.664 119.914 -0.112 0.000 2.444 201 V HA 0.453 4.573 4.120 0.000 0.000 0.294 201 V C -1.209 174.826 176.094 -0.099 0.000 1.022 201 V CA -0.272 62.028 62.300 -0.000 0.000 0.850 201 V CB 0.989 32.825 31.823 0.022 0.000 0.992 201 V HN 0.716 nan 8.190 nan 0.000 0.426 202 F N 2.725 122.706 119.950 0.051 0.000 2.404 202 F HA 0.752 5.279 4.527 0.000 0.000 0.354 202 F C 0.858 176.692 175.800 0.057 0.000 1.122 202 F CA -0.176 57.859 58.000 0.057 0.000 1.080 202 F CB 1.656 40.682 39.000 0.044 0.000 1.131 202 F HN 0.755 nan 8.300 nan 0.000 0.471 203 G N 3.970 112.888 108.800 0.197 0.000 3.439 203 G HA2 -0.124 3.836 3.960 0.000 0.000 0.686 203 G HA3 -0.124 3.836 3.960 0.000 0.000 0.686 203 G C -0.825 174.138 174.900 0.105 0.000 1.075 203 G CA -1.079 44.105 45.100 0.139 0.000 0.926 203 G HN 0.714 nan 8.290 nan 0.000 0.485 204 L N 2.680 123.954 121.223 0.086 0.000 3.108 204 L HA 0.451 4.791 4.340 0.000 0.000 0.251 204 L C 1.595 178.502 176.870 0.062 0.000 1.315 204 L CA 0.065 54.953 54.840 0.080 0.000 1.048 204 L CB 0.100 42.218 42.059 0.098 0.000 1.432 204 L HN 0.733 nan 8.230 nan 0.000 0.543 205 G N -0.929 107.909 108.800 0.063 0.000 2.509 205 G HA2 0.050 4.010 3.960 0.000 0.000 0.269 205 G HA3 0.050 4.010 3.960 0.000 0.000 0.269 205 G C 1.042 175.983 174.900 0.068 0.000 1.416 205 G CA 0.008 45.144 45.100 0.060 0.000 1.052 205 G HN 0.222 nan 8.290 nan 0.000 0.542 206 C N -1.441 117.902 119.300 0.072 0.000 2.401 206 C HA -0.095 4.365 4.460 0.000 0.000 0.276 206 C C 3.014 178.051 174.990 0.080 0.000 1.233 206 C CA 1.429 60.496 59.018 0.082 0.000 1.753 206 C CB -1.037 26.755 27.740 0.087 0.000 2.029 206 C HN 0.314 nan 8.230 nan 0.000 0.478 207 V N 1.267 121.223 119.914 0.071 0.000 2.270 207 V HA -0.009 4.111 4.120 0.000 0.000 0.245 207 V C 2.877 178.998 176.094 0.044 0.000 1.043 207 V CA 2.347 64.678 62.300 0.052 0.000 1.014 207 V CB -1.643 30.216 31.823 0.061 0.000 0.645 207 V HN 0.673 nan 8.190 nan 0.000 0.447 208 G N -0.140 108.697 108.800 0.062 0.000 2.440 208 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 208 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 208 G C 1.606 176.544 174.900 0.063 0.000 1.154 208 G CA 1.032 46.172 45.100 0.066 0.000 0.767 208 G HN 0.455 nan 8.290 nan 0.000 0.552 209 L N 0.709 121.974 121.223 0.072 0.000 2.083 209 L HA -0.079 4.261 4.340 0.000 0.000 0.209 209 L C 3.142 180.065 176.870 0.088 0.000 1.083 209 L CA 1.235 56.124 54.840 0.082 0.000 0.752 209 L CB -0.325 41.787 42.059 0.088 0.000 0.899 209 L HN 0.180 nan 8.230 nan 0.000 0.433 210 S N -0.167 115.575 115.700 0.070 0.000 2.406 210 S HA -0.075 4.395 4.470 0.000 0.000 0.228 210 S C 2.173 176.778 174.600 0.007 0.000 1.020 210 S CA 0.970 59.184 58.200 0.023 0.000 0.965 210 S CB -0.144 62.978 63.200 -0.130 0.000 0.798 210 S HN 0.481 nan 8.310 nan 0.000 0.488 211 A N 1.571 124.394 122.820 0.005 0.000 1.930 211 A HA 0.007 4.328 4.320 0.000 0.000 0.217 211 A C 2.016 179.616 177.584 0.028 0.000 1.175 211 A CA 0.974 53.008 52.037 -0.004 0.000 0.627 211 A CB -0.608 18.395 19.000 0.005 0.000 0.815 211 A HN 0.478 nan 8.150 nan 0.000 0.443 212 I N -0.343 120.259 120.570 0.054 0.000 2.202 212 I HA -0.250 3.920 4.170 0.000 0.000 0.242 212 I C 2.280 178.456 176.117 0.099 0.000 1.091 212 I CA 1.299 62.638 61.300 0.065 0.000 1.368 212 I CB -0.380 37.661 38.000 0.068 0.000 1.058 212 I HN 0.292 nan 8.210 nan 0.000 0.410 213 I N 0.888 121.544 120.570 0.143 0.000 2.208 213 I HA -0.257 3.913 4.170 0.000 0.000 0.245 213 I C 2.679 178.966 176.117 0.283 0.000 1.097 213 I CA 1.763 63.196 61.300 0.222 0.000 1.363 213 I CB -0.936 37.223 38.000 0.265 0.000 1.051 213 I HN 0.284 nan 8.210 nan 0.000 0.413 214 G N -0.071 108.883 108.800 0.256 0.000 2.418 214 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 214 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 214 G C 1.701 176.589 174.900 -0.019 0.000 1.158 214 G CA 0.977 46.115 45.100 0.064 0.000 0.771 214 G HN 0.419 nan 8.290 nan 0.000 0.545 215 C N 0.099 119.396 119.300 -0.006 0.000 2.425 215 C HA 0.061 4.521 4.460 0.000 0.000 0.277 215 C C 2.745 177.747 174.990 0.020 0.000 1.280 215 C CA 1.128 60.134 59.018 -0.021 0.000 1.744 215 C CB -0.425 27.316 27.740 0.001 0.000 1.989 215 C HN 0.464 nan 8.230 nan 0.000 0.491 216 K N 1.302 121.741 120.400 0.066 0.000 2.025 216 K HA -0.055 4.266 4.320 0.000 0.000 0.207 216 K C 1.476 178.132 176.600 0.092 0.000 1.049 216 K CA 1.619 57.955 56.287 0.082 0.000 0.933 216 K CB -0.592 31.971 32.500 0.106 0.000 0.714 216 K HN 0.276 nan 8.250 nan 0.000 0.438 217 I N 1.029 121.681 120.570 0.137 0.000 2.361 217 I HA -0.147 4.023 4.170 0.000 0.000 0.251 217 I C 1.970 178.129 176.117 0.070 0.000 1.133 217 I CA 1.423 62.814 61.300 0.152 0.000 1.413 217 I CB -0.785 37.386 38.000 0.284 0.000 1.073 217 I HN 0.230 nan 8.210 nan 0.000 0.424 218 A N -0.369 122.458 122.820 0.011 0.000 2.168 218 A HA 0.312 4.632 4.320 0.000 0.000 0.215 218 A C 1.988 179.564 177.584 -0.014 0.000 1.152 218 A CA 0.965 52.978 52.037 -0.039 0.000 0.716 218 A CB -0.866 18.065 19.000 -0.115 0.000 0.794 218 A HN 0.611 nan 8.150 nan 0.000 0.465 219 G N -2.269 106.540 108.800 0.016 0.000 2.144 219 G HA2 0.138 4.098 3.960 0.000 0.000 0.218 219 G HA3 0.138 4.098 3.960 0.000 0.000 0.218 219 G C 0.397 175.316 174.900 0.031 0.000 0.988 219 G CA 0.179 45.294 45.100 0.025 0.000 0.659 219 G HN 1.597 nan 8.290 nan 0.000 0.522 220 A N 0.575 123.414 122.820 0.031 0.000 2.540 220 A HA 0.590 4.910 4.320 0.000 0.000 0.239 220 A C 1.715 179.328 177.584 0.049 0.000 1.061 220 A CA 1.411 53.478 52.037 0.051 0.000 0.758 220 A CB 0.295 19.326 19.000 0.052 0.000 0.991 220 A HN 1.757 nan 8.150 nan 0.000 0.502 221 S N 1.851 117.583 115.700 0.054 0.000 2.478 221 S HA 0.114 4.584 4.470 0.000 0.000 0.222 221 S C 0.804 175.426 174.600 0.036 0.000 1.008 221 S CA 0.593 58.818 58.200 0.042 0.000 0.928 221 S CB 0.013 63.238 63.200 0.041 0.000 0.781 221 S HN 0.797 nan 8.310 nan 0.000 0.518 222 R N 0.052 120.577 120.500 0.042 0.000 2.533 222 R HA 0.632 4.973 4.340 0.000 0.000 0.288 222 R C -2.077 174.240 176.300 0.029 0.000 1.039 222 R CA -0.599 55.518 56.100 0.029 0.000 0.909 222 R CB 1.305 31.620 30.300 0.024 0.000 1.195 222 R HN 0.310 nan 8.270 nan 0.000 0.438 223 I N 6.490 127.067 120.570 0.011 0.000 2.448 223 I HA 0.338 4.509 4.170 0.000 0.000 0.281 223 I C -0.353 175.745 176.117 -0.031 0.000 1.027 223 I CA -0.630 60.672 61.300 0.005 0.000 1.111 223 I CB 1.841 39.850 38.000 0.016 0.000 1.236 223 I HN 0.472 nan 8.210 nan 0.000 0.452 224 I N 5.586 126.123 120.570 -0.055 0.000 2.325 224 I HA 0.470 4.640 4.170 0.000 0.000 0.291 224 I C 0.543 176.568 176.117 -0.154 0.000 1.019 224 I CA -0.300 60.932 61.300 -0.113 0.000 1.302 224 I CB 1.404 39.329 38.000 -0.126 0.000 1.401 224 I HN 0.580 nan 8.210 nan 0.000 0.485 225 A N 7.960 130.688 122.820 -0.153 0.000 2.260 225 A HA 0.779 5.099 4.320 0.000 0.000 0.314 225 A C -0.651 176.855 177.584 -0.130 0.000 1.257 225 A CA -0.371 51.598 52.037 -0.112 0.000 0.871 225 A CB 0.253 19.244 19.000 -0.016 0.000 1.166 225 A HN 0.592 nan 8.150 nan 0.000 0.522 226 I N 2.385 122.864 120.570 -0.151 0.000 2.433 226 I HA 0.538 4.708 4.170 0.000 0.000 0.292 226 I C -0.357 175.841 176.117 0.134 0.000 1.001 226 I CA 0.027 61.278 61.300 -0.082 0.000 1.119 226 I CB 1.978 39.712 38.000 -0.443 0.000 1.289 226 I HN 0.605 nan 8.210 nan 0.000 0.438 227 D N 4.414 124.984 120.400 0.284 0.000 2.769 227 D HA 0.286 4.926 4.640 0.000 0.000 0.219 227 D C 0.385 176.746 176.300 0.101 0.000 1.245 227 D CA -0.410 53.687 54.000 0.163 0.000 0.801 227 D CB 1.939 42.778 40.800 0.065 0.000 1.598 227 D HN 0.517 nan 8.370 nan 0.000 0.485 228 I N -0.074 120.526 120.570 0.050 0.000 3.291 228 I HA 0.170 4.340 4.170 0.000 0.000 0.279 228 I C 0.526 176.606 176.117 -0.062 0.000 1.294 228 I CA 0.231 61.546 61.300 0.026 0.000 1.428 228 I CB -0.048 37.974 38.000 0.036 0.000 1.070 228 I HN -0.028 nan 8.210 nan 0.000 0.478 229 N N 2.289 120.895 118.700 -0.156 0.000 2.609 229 N HA 0.237 4.977 4.740 0.000 0.000 0.234 229 N C 1.143 176.348 175.510 -0.507 0.000 1.001 229 N CA 0.070 52.986 53.050 -0.224 0.000 0.926 229 N CB 1.551 39.947 38.487 -0.152 0.000 1.130 229 N HN 0.255 nan 8.380 nan 0.000 0.510 230 G N 2.157 110.659 108.800 -0.498 0.000 2.485 230 G HA2 -0.250 3.710 3.960 0.000 0.000 0.221 230 G HA3 -0.250 3.710 3.960 0.000 0.000 0.221 230 G C 1.092 175.640 174.900 -0.587 0.000 1.115 230 G CA 0.599 45.247 45.100 -0.753 0.000 0.751 230 G HN 0.647 nan 8.290 nan 0.000 0.567 231 E N 0.133 120.143 120.200 -0.317 0.000 2.209 231 E HA -0.108 4.242 4.350 0.000 0.000 0.196 231 E C 2.086 178.595 176.600 -0.153 0.000 0.993 231 E CA 0.642 56.944 56.400 -0.165 0.000 0.819 231 E CB 0.045 29.686 29.700 -0.097 0.000 0.745 231 E HN 0.224 nan 8.360 nan 0.000 0.477 232 K N 0.070 120.313 120.400 -0.261 0.000 2.504 232 K HA -0.048 4.272 4.320 0.000 0.000 0.195 232 K C 1.525 178.137 176.600 0.020 0.000 1.036 232 K CA 0.473 56.684 56.287 -0.126 0.000 0.984 232 K CB -0.092 32.332 32.500 -0.128 0.000 0.788 232 K HN 0.120 nan 8.250 nan 0.000 0.488 233 F N 1.233 121.190 119.950 0.013 0.000 2.113 233 F HA -0.007 4.520 4.527 0.000 0.000 0.297 233 F C -0.555 175.251 175.800 0.011 0.000 1.103 233 F CA 0.031 58.036 58.000 0.008 0.000 1.248 233 F CB -2.000 37.002 39.000 0.003 0.000 0.999 233 F HN 0.040 nan 8.300 nan 0.000 0.475 234 P HA -0.209 nan 4.420 nan 0.000 0.215 234 P C 1.682 179.038 177.300 0.092 0.000 1.157 234 P CA 2.004 65.173 63.100 0.116 0.000 0.874 234 P CB -0.058 31.689 31.700 0.079 0.000 0.790 235 K N -0.575 119.876 120.400 0.084 0.000 2.097 235 K HA -0.109 4.212 4.320 0.000 0.000 0.206 235 K C 2.020 178.672 176.600 0.086 0.000 1.049 235 K CA 1.348 57.678 56.287 0.072 0.000 0.933 235 K CB -0.618 31.917 32.500 0.059 0.000 0.717 235 K HN -0.052 nan 8.250 nan 0.000 0.442 236 A N 1.514 124.402 122.820 0.113 0.000 1.883 236 A HA -0.216 4.104 4.320 0.000 0.000 0.217 236 A C 1.894 179.528 177.584 0.083 0.000 1.186 236 A CA 1.836 53.941 52.037 0.112 0.000 0.624 236 A CB -0.398 18.702 19.000 0.167 0.000 0.822 236 A HN 0.287 nan 8.150 nan 0.000 0.444 237 K N -0.428 120.019 120.400 0.079 0.000 2.097 237 K HA -0.013 4.307 4.320 0.000 0.000 0.205 237 K C 2.193 178.823 176.600 0.050 0.000 1.050 237 K CA 1.015 57.331 56.287 0.048 0.000 0.938 237 K CB -0.314 32.209 32.500 0.039 0.000 0.718 237 K HN 0.438 nan 8.250 nan 0.000 0.442 238 A N 0.992 123.846 122.820 0.058 0.000 2.070 238 A HA -0.087 4.233 4.320 0.000 0.000 0.220 238 A C 1.809 179.430 177.584 0.062 0.000 1.159 238 A CA 1.152 53.221 52.037 0.054 0.000 0.656 238 A CB -0.345 18.686 19.000 0.053 0.000 0.800 238 A HN 0.189 nan 8.150 nan 0.000 0.453 239 L N -2.137 119.129 121.223 0.071 0.000 2.607 239 L HA 0.295 4.635 4.340 0.000 0.000 0.228 239 L C 1.536 178.456 176.870 0.083 0.000 1.123 239 L CA 0.577 55.468 54.840 0.085 0.000 0.890 239 L CB 0.330 42.447 42.059 0.095 0.000 1.103 239 L HN 0.547 nan 8.230 nan 0.000 0.468 240 G N -0.517 108.321 108.800 0.064 0.000 2.367 240 G HA2 -0.154 3.806 3.960 0.000 0.000 0.181 240 G HA3 -0.154 3.806 3.960 0.000 0.000 0.181 240 G C 0.395 175.318 174.900 0.038 0.000 1.000 240 G CA -0.218 44.915 45.100 0.056 0.000 0.693 240 G HN 0.309 nan 8.290 nan 0.000 0.480 241 A N 1.084 123.923 122.820 0.031 0.000 2.520 241 A HA 0.568 4.888 4.320 0.000 0.000 0.245 241 A C 1.577 179.154 177.584 -0.012 0.000 1.072 241 A CA 1.721 53.761 52.037 0.005 0.000 0.761 241 A CB 0.264 19.264 19.000 -0.000 0.000 1.004 241 A HN 1.355 nan 8.150 nan 0.000 0.499 242 T N -0.917 113.622 114.554 -0.024 0.000 3.014 242 T HA 0.261 4.612 4.350 0.000 0.000 0.250 242 T C -0.141 174.524 174.700 -0.059 0.000 1.060 242 T CA 0.820 62.902 62.100 -0.029 0.000 1.040 242 T CB -0.203 68.656 68.868 -0.015 0.000 0.971 242 T HN 0.609 nan 8.240 nan 0.000 0.497 243 D N -0.294 120.051 120.400 -0.091 0.000 2.857 243 D HA 0.598 5.238 4.640 0.000 0.000 0.227 243 D C -1.446 174.715 176.300 -0.231 0.000 1.192 243 D CA -0.429 53.488 54.000 -0.140 0.000 0.857 243 D CB 1.735 42.467 40.800 -0.115 0.000 1.645 243 D HN 0.192 nan 8.370 nan 0.000 0.482 244 C N 1.837 120.919 119.300 -0.363 0.000 2.455 244 C HA 0.723 5.183 4.460 0.000 0.000 0.320 244 C C -0.857 173.745 174.990 -0.646 0.000 1.226 244 C CA -0.661 57.930 59.018 -0.712 0.000 1.569 244 C CB 0.165 27.155 27.740 -1.250 0.000 2.200 244 C HN 0.465 nan 8.230 nan 0.000 0.491 245 L N 3.515 124.428 121.223 -0.517 0.000 2.436 245 L HA 0.508 4.848 4.340 0.000 0.000 0.268 245 L C -0.617 176.308 176.870 0.091 0.000 0.974 245 L CA -0.326 54.398 54.840 -0.193 0.000 0.826 245 L CB 1.608 43.595 42.059 -0.120 0.000 1.291 245 L HN 0.595 nan 8.230 nan 0.000 0.406 246 N N 3.472 122.287 118.700 0.192 0.000 2.511 246 N HA 0.331 5.072 4.740 0.000 0.000 0.249 246 N C -2.161 173.436 175.510 0.144 0.000 0.971 246 N CA -2.015 51.204 53.050 0.282 0.000 0.938 246 N CB 2.325 40.998 38.487 0.310 0.000 1.131 246 N HN 0.208 nan 8.380 nan 0.000 0.505 247 P HA -0.091 nan 4.420 nan 0.000 0.217 247 P C 1.068 178.414 177.300 0.078 0.000 1.148 247 P CA 0.991 64.152 63.100 0.102 0.000 0.828 247 P CB 0.425 32.197 31.700 0.120 0.000 0.783 248 R N -0.131 120.415 120.500 0.077 0.000 2.189 248 R HA -0.060 4.281 4.340 0.000 0.000 0.223 248 R C 1.467 177.798 176.300 0.052 0.000 1.092 248 R CA 1.084 57.218 56.100 0.056 0.000 0.989 248 R CB -0.718 29.610 30.300 0.047 0.000 0.876 248 R HN 0.459 nan 8.270 nan 0.000 0.457 249 E N -0.172 120.066 120.200 0.063 0.000 2.498 249 E HA 0.106 4.456 4.350 0.000 0.000 0.203 249 E C -0.439 176.186 176.600 0.043 0.000 1.013 249 E CA -0.229 56.203 56.400 0.053 0.000 0.927 249 E CB 0.415 30.154 29.700 0.066 0.000 1.012 249 E HN -0.066 nan 8.360 nan 0.000 0.482 250 L N 1.300 122.549 121.223 0.044 0.000 2.325 250 L HA 0.145 4.485 4.340 0.000 0.000 0.279 250 L C 0.890 177.777 176.870 0.029 0.000 1.054 250 L CA 0.161 55.022 54.840 0.034 0.000 0.804 250 L CB 1.149 43.230 42.059 0.037 0.000 1.200 250 L HN -0.157 nan 8.230 nan 0.000 0.436 251 D N 0.774 121.187 120.400 0.022 0.000 2.289 251 D HA 0.029 4.669 4.640 0.000 0.000 0.207 251 D C 0.322 176.633 176.300 0.018 0.000 0.966 251 D CA 0.999 55.010 54.000 0.018 0.000 0.868 251 D CB 0.445 41.253 40.800 0.014 0.000 0.943 251 D HN 0.410 nan 8.370 nan 0.000 0.514 252 K N 0.506 120.918 120.400 0.019 0.000 2.221 252 K HA 0.437 4.757 4.320 0.000 0.000 0.243 252 K C -2.603 174.014 176.600 0.027 0.000 0.968 252 K CA -1.959 54.340 56.287 0.019 0.000 0.846 252 K CB 1.514 34.022 32.500 0.014 0.000 1.141 252 K HN -0.245 nan 8.250 nan 0.000 0.434 253 P HA -0.106 nan 4.420 nan 0.000 0.266 253 P C 0.790 178.122 177.300 0.054 0.000 1.195 253 P CA 0.024 63.148 63.100 0.039 0.000 0.768 253 P CB 0.601 32.319 31.700 0.029 0.000 0.838 254 V N 3.336 123.299 119.914 0.082 0.000 2.469 254 V HA -0.281 3.840 4.120 0.000 0.000 0.251 254 V C 2.046 178.207 176.094 0.112 0.000 1.064 254 V CA 2.187 64.548 62.300 0.101 0.000 1.066 254 V CB -0.905 31.012 31.823 0.156 0.000 0.667 254 V HN 0.641 nan 8.190 nan 0.000 0.461 255 Q N -1.042 118.833 119.800 0.126 0.000 2.167 255 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 255 Q C 1.588 177.622 176.000 0.057 0.000 0.970 255 Q CA 1.976 57.849 55.803 0.116 0.000 0.855 255 Q CB -0.717 28.070 28.738 0.082 0.000 0.911 255 Q HN 0.631 nan 8.270 nan 0.000 0.438 256 D N 0.886 121.308 120.400 0.037 0.000 2.234 256 D HA -0.017 4.623 4.640 0.000 0.000 0.205 256 D C 2.112 178.420 176.300 0.012 0.000 0.962 256 D CA 0.647 54.657 54.000 0.017 0.000 0.855 256 D CB 0.277 41.084 40.800 0.012 0.000 0.951 256 D HN 0.113 nan 8.370 nan 0.000 0.500 257 V N 1.341 121.266 119.914 0.018 0.000 2.379 257 V HA -0.158 3.962 4.120 0.000 0.000 0.245 257 V C 2.524 178.616 176.094 -0.002 0.000 1.044 257 V CA 0.890 63.194 62.300 0.006 0.000 1.036 257 V CB -0.203 31.624 31.823 0.006 0.000 0.664 257 V HN 0.140 nan 8.190 nan 0.000 0.453 258 I N 0.014 120.588 120.570 0.007 0.000 2.226 258 I HA -0.236 3.935 4.170 0.000 0.000 0.245 258 I C 2.563 178.678 176.117 -0.003 0.000 1.100 258 I CA 1.810 63.109 61.300 -0.002 0.000 1.374 258 I CB -0.676 37.337 38.000 0.021 0.000 1.057 258 I HN 0.302 nan 8.210 nan 0.000 0.413 259 T N 0.175 114.730 114.554 0.001 0.000 2.684 259 T HA -0.208 4.142 4.350 0.000 0.000 0.267 259 T C 1.782 176.472 174.700 -0.017 0.000 1.036 259 T CA 1.505 63.597 62.100 -0.014 0.000 1.148 259 T CB -0.245 68.613 68.868 -0.017 0.000 0.863 259 T HN 0.409 nan 8.240 nan 0.000 0.436 260 E N 0.242 120.436 120.200 -0.011 0.000 2.072 260 E HA -0.051 4.300 4.350 0.000 0.000 0.191 260 E C 2.138 178.731 176.600 -0.012 0.000 0.985 260 E CA 0.639 57.032 56.400 -0.011 0.000 0.801 260 E CB -0.198 29.497 29.700 -0.008 0.000 0.750 260 E HN 0.194 nan 8.360 nan 0.000 0.452 261 L N 0.727 121.942 121.223 -0.014 0.000 2.131 261 L HA -0.138 4.202 4.340 0.000 0.000 0.210 261 L C 2.362 179.225 176.870 -0.012 0.000 1.092 261 L CA 1.918 56.748 54.840 -0.016 0.000 0.759 261 L CB -0.347 41.697 42.059 -0.025 0.000 0.903 261 L HN 0.215 nan 8.230 nan 0.000 0.435 262 T N -4.555 109.993 114.554 -0.011 0.000 3.054 262 T HA 0.470 4.820 4.350 0.000 0.000 0.255 262 T C 0.919 175.615 174.700 -0.006 0.000 1.035 262 T CA 0.167 62.264 62.100 -0.006 0.000 0.941 262 T CB 0.043 68.907 68.868 -0.006 0.000 1.026 262 T HN 0.376 nan 8.240 nan 0.000 0.533 263 A N -0.034 122.779 122.820 -0.011 0.000 2.739 263 A HA 0.211 4.531 4.320 0.000 0.000 0.296 263 A C 1.460 179.029 177.584 -0.027 0.000 1.488 263 A CA 0.940 52.969 52.037 -0.013 0.000 0.746 263 A CB -1.956 17.043 19.000 -0.002 0.000 1.047 263 A HN 1.982 nan 8.150 nan 0.000 0.477 264 G N -2.958 105.817 108.800 -0.042 0.000 2.813 264 G HA2 0.588 4.548 3.960 0.000 0.000 0.194 264 G HA3 0.588 4.548 3.960 0.000 0.000 0.194 264 G C 0.700 175.540 174.900 -0.101 0.000 1.010 264 G CA 1.117 46.172 45.100 -0.076 0.000 0.771 264 G HN 3.048 nan 8.290 nan 0.000 0.485 265 G N -1.566 107.190 108.800 -0.072 0.000 2.381 265 G HA2 0.474 4.434 3.960 0.000 0.000 0.672 265 G HA3 0.474 4.434 3.960 0.000 0.000 0.672 265 G C -0.129 174.734 174.900 -0.063 0.000 1.324 265 G CA 0.190 45.247 45.100 -0.071 0.000 0.975 265 G HN 1.810 nan 8.290 nan 0.000 0.593 266 V N -1.880 118.011 119.914 -0.040 0.000 2.997 266 V HA 0.686 4.806 4.120 0.000 0.000 0.311 266 V C 0.994 177.050 176.094 -0.064 0.000 1.066 266 V CA 0.463 62.757 62.300 -0.011 0.000 1.039 266 V CB 1.730 33.576 31.823 0.037 0.000 1.081 266 V HN 0.708 nan 8.190 nan 0.000 0.467 267 D N 0.101 120.478 120.400 -0.039 0.000 2.162 267 D HA 0.046 4.686 4.640 0.000 0.000 0.203 267 D C -0.322 175.682 176.300 -0.495 0.000 0.967 267 D CA 1.999 55.874 54.000 -0.208 0.000 0.840 267 D CB 0.084 40.778 40.800 -0.176 0.000 0.972 267 D HN 0.696 nan 8.370 nan 0.000 0.482 268 Y N -0.253 120.099 120.300 0.085 0.000 2.421 268 Y HA 0.286 4.837 4.550 0.000 0.000 0.339 268 Y C -0.078 175.863 175.900 0.067 0.000 0.996 268 Y CA -1.136 57.004 58.100 0.066 0.000 1.046 268 Y CB 2.072 40.562 38.460 0.050 0.000 1.226 268 Y HN -0.278 nan 8.280 nan 0.000 0.445 269 S N 2.870 118.704 115.700 0.224 0.000 2.536 269 S HA 0.919 5.389 4.470 0.000 0.000 0.298 269 S C -1.437 173.281 174.600 0.197 0.000 1.083 269 S CA -0.791 57.544 58.200 0.226 0.000 0.995 269 S CB 1.565 64.912 63.200 0.244 0.000 1.058 269 S HN 0.551 nan 8.310 nan 0.000 0.488 270 L N 2.295 123.649 121.223 0.219 0.000 2.404 270 L HA 0.472 4.812 4.340 0.000 0.000 0.272 270 L C -0.981 176.021 176.870 0.220 0.000 0.980 270 L CA -0.440 54.493 54.840 0.155 0.000 0.836 270 L CB 1.919 44.034 42.059 0.093 0.000 1.238 270 L HN 0.727 nan 8.230 nan 0.000 0.408 271 D N 2.159 122.642 120.400 0.138 0.000 2.411 271 D HA 0.212 4.852 4.640 0.000 0.000 0.225 271 D C -0.142 176.221 176.300 0.104 0.000 1.156 271 D CA -0.276 53.797 54.000 0.123 0.000 0.874 271 D CB 1.152 41.933 40.800 -0.032 0.000 1.034 271 D HN 0.534 nan 8.370 nan 0.000 0.502 272 C N 3.593 122.979 119.300 0.143 0.000 2.563 272 C HA 0.600 5.060 4.460 0.000 0.000 0.307 272 C C 1.466 176.517 174.990 0.102 0.000 1.371 272 C CA -0.024 59.056 59.018 0.103 0.000 1.772 272 C CB -1.191 26.605 27.740 0.094 0.000 2.283 272 C HN 0.692 nan 8.230 nan 0.000 0.570 273 A N 0.175 123.057 122.820 0.104 0.000 1.995 273 A HA 0.580 4.901 4.320 0.000 0.000 0.200 273 A C 1.763 179.379 177.584 0.054 0.000 1.566 273 A CA 1.038 53.128 52.037 0.089 0.000 0.895 273 A CB -0.724 18.347 19.000 0.119 0.000 1.046 273 A HN 1.182 nan 8.150 nan 0.000 0.523 274 G N 0.181 109.000 108.800 0.031 0.000 2.136 274 G HA2 -0.161 3.799 3.960 0.000 0.000 0.242 274 G HA3 -0.161 3.799 3.960 0.000 0.000 0.242 274 G C 0.470 175.369 174.900 -0.002 0.000 0.989 274 G CA 1.163 46.268 45.100 0.008 0.000 0.682 274 G HN 1.547 nan 8.290 nan 0.000 0.522 275 T N -3.174 111.377 114.554 -0.005 0.000 2.862 275 T HA 0.773 5.123 4.350 0.000 0.000 0.276 275 T C 1.813 176.496 174.700 -0.029 0.000 0.974 275 T CA 0.439 62.535 62.100 -0.006 0.000 0.966 275 T CB 1.603 70.476 68.868 0.007 0.000 1.072 275 T HN 1.347 nan 8.240 nan 0.000 0.538 276 A N 0.361 123.168 122.820 -0.022 0.000 1.908 276 A HA -0.099 4.222 4.320 0.000 0.000 0.218 276 A C 2.366 179.921 177.584 -0.047 0.000 1.181 276 A CA 1.659 53.677 52.037 -0.031 0.000 0.627 276 A CB -1.133 17.856 19.000 -0.018 0.000 0.818 276 A HN 0.803 nan 8.150 nan 0.000 0.445 277 Q N -0.141 119.638 119.800 -0.035 0.000 2.020 277 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 277 Q C 2.409 178.349 176.000 -0.100 0.000 0.982 277 Q CA 2.528 58.308 55.803 -0.039 0.000 0.838 277 Q CB -1.291 27.447 28.738 0.000 0.000 0.899 277 Q HN 0.845 nan 8.270 nan 0.000 0.423 278 T N -1.001 113.483 114.554 -0.117 0.000 2.746 278 T HA -0.105 4.246 4.350 0.000 0.000 0.267 278 T C 1.910 176.364 174.700 -0.409 0.000 1.039 278 T CA 1.076 62.997 62.100 -0.298 0.000 1.142 278 T CB -0.553 68.226 68.868 -0.149 0.000 0.866 278 T HN 0.146 nan 8.240 nan 0.000 0.444 279 L N 0.638 121.729 121.223 -0.221 0.000 2.012 279 L HA -0.099 4.241 4.340 0.000 0.000 0.210 279 L C 2.971 179.726 176.870 -0.191 0.000 1.073 279 L CA 1.769 56.498 54.840 -0.185 0.000 0.748 279 L CB -0.530 41.468 42.059 -0.102 0.000 0.891 279 L HN 0.279 nan 8.230 nan 0.000 0.431 280 K N 0.499 120.805 120.400 -0.157 0.000 2.025 280 K HA -0.094 4.226 4.320 0.000 0.000 0.207 280 K C 2.009 178.514 176.600 -0.158 0.000 1.049 280 K CA 1.592 57.804 56.287 -0.124 0.000 0.933 280 K CB -0.392 32.059 32.500 -0.082 0.000 0.714 280 K HN 0.200 nan 8.250 nan 0.000 0.438 281 A N 0.638 123.324 122.820 -0.224 0.000 1.933 281 A HA -0.029 4.291 4.320 0.000 0.000 0.218 281 A C 2.371 179.756 177.584 -0.331 0.000 1.175 281 A CA 1.983 53.886 52.037 -0.224 0.000 0.628 281 A CB -1.065 17.815 19.000 -0.200 0.000 0.814 281 A HN 0.436 nan 8.150 nan 0.000 0.444 282 A N -0.697 121.735 122.820 -0.646 0.000 1.972 282 A HA 0.032 4.352 4.320 0.000 0.000 0.219 282 A C 2.167 179.677 177.584 -0.123 0.000 1.169 282 A CA 1.850 53.609 52.037 -0.465 0.000 0.635 282 A CB -0.627 18.096 19.000 -0.463 0.000 0.810 282 A HN 0.388 nan 8.150 nan 0.000 0.446 283 V N 0.057 119.895 119.914 -0.128 0.000 2.446 283 V HA -0.128 3.992 4.120 0.000 0.000 0.244 283 V C 2.011 178.071 176.094 -0.057 0.000 1.039 283 V CA 1.776 64.033 62.300 -0.073 0.000 1.045 283 V CB -0.671 31.108 31.823 -0.074 0.000 0.681 283 V HN 0.444 nan 8.190 nan 0.000 0.459 284 D N 0.608 120.974 120.400 -0.056 0.000 2.144 284 D HA -0.169 4.471 4.640 0.000 0.000 0.199 284 D C 2.112 178.401 176.300 -0.018 0.000 0.984 284 D CA 1.899 55.876 54.000 -0.038 0.000 0.834 284 D CB -0.434 40.349 40.800 -0.028 0.000 0.955 284 D HN 0.671 nan 8.370 nan 0.000 0.465 285 C N 0.861 120.177 119.300 0.026 0.000 2.539 285 C HA 0.130 4.591 4.460 0.000 0.000 0.271 285 C C 1.322 176.319 174.990 0.012 0.000 1.412 285 C CA -0.116 58.937 59.018 0.058 0.000 1.729 285 C CB -1.824 26.027 27.740 0.185 0.000 1.739 285 C HN 0.198 nan 8.230 nan 0.000 0.570 286 T N 0.131 114.669 114.554 -0.028 0.000 2.913 286 T HA 0.519 4.869 4.350 0.000 0.000 0.287 286 T C 0.074 174.667 174.700 -0.178 0.000 1.008 286 T CA 0.065 62.112 62.100 -0.089 0.000 1.067 286 T CB 1.424 70.238 68.868 -0.091 0.000 0.996 286 T HN 1.047 nan 8.240 nan 0.000 0.513 287 V N 1.705 121.441 119.914 -0.295 0.000 2.740 287 V HA 0.398 4.518 4.120 0.000 0.000 0.303 287 V C 0.448 176.238 176.094 -0.507 0.000 1.054 287 V CA -0.801 61.230 62.300 -0.448 0.000 1.106 287 V CB -0.531 30.857 31.823 -0.725 0.000 0.957 287 V HN 0.863 nan 8.190 nan 0.000 0.486 288 L N 4.323 125.298 121.223 -0.412 0.000 2.475 288 L HA 0.592 4.932 4.340 0.000 0.000 0.250 288 L C 1.817 178.418 176.870 -0.449 0.000 1.224 288 L CA 0.834 55.482 54.840 -0.320 0.000 0.821 288 L CB 0.143 42.080 42.059 -0.203 0.000 1.141 288 L HN 1.146 nan 8.230 nan 0.000 0.494 289 G N 0.647 109.307 108.800 -0.234 0.000 3.329 289 G HA2 -0.330 3.630 3.960 0.000 0.000 0.220 289 G HA3 -0.330 3.630 3.960 0.000 0.000 0.220 289 G C 0.173 175.118 174.900 0.075 0.000 1.358 289 G CA 0.731 45.781 45.100 -0.084 0.000 0.856 289 G HN 0.993 nan 8.290 nan 0.000 0.551 290 W N 0.773 122.034 121.300 -0.066 0.000 1.479 290 W HA 0.649 5.309 4.660 0.000 0.000 0.224 290 W C 0.776 177.220 176.519 -0.126 0.000 0.799 290 W CA -0.238 57.056 57.345 -0.084 0.000 1.149 290 W CB -0.234 29.172 29.460 -0.090 0.000 0.935 290 W HN 0.830 nan 8.180 nan 0.000 0.454 291 G N 2.035 110.611 108.800 -0.373 0.000 2.305 291 G HA2 0.298 4.258 3.960 0.000 0.000 0.243 291 G HA3 0.298 4.258 3.960 0.000 0.000 0.243 291 G C -0.336 174.499 174.900 -0.108 0.000 1.288 291 G CA 0.554 45.485 45.100 -0.282 0.000 0.901 291 G HN 0.223 nan 8.290 nan 0.000 0.516 292 S N 0.761 116.415 115.700 -0.077 0.000 2.519 292 S HA 0.445 4.915 4.470 0.000 0.000 0.309 292 S C -0.477 174.167 174.600 0.072 0.000 1.100 292 S CA -0.812 57.408 58.200 0.032 0.000 1.059 292 S CB 0.980 64.263 63.200 0.138 0.000 1.008 292 S HN 0.935 nan 8.310 nan 0.000 0.478 293 C N 4.640 123.970 119.300 0.050 0.000 2.351 293 C HA 0.819 5.280 4.460 0.000 0.000 0.326 293 C C -0.063 174.955 174.990 0.047 0.000 1.272 293 C CA -0.057 58.990 59.018 0.049 0.000 1.650 293 C CB 0.216 27.958 27.740 0.003 0.000 2.257 293 C HN 0.894 nan 8.230 nan 0.000 0.505 294 T N 5.484 120.072 114.554 0.057 0.000 2.791 294 T HA 0.380 4.730 4.350 0.000 0.000 0.288 294 T C -0.352 174.363 174.700 0.025 0.000 0.999 294 T CA -0.228 61.893 62.100 0.034 0.000 0.952 294 T CB 1.178 70.062 68.868 0.027 0.000 0.938 294 T HN 0.588 nan 8.240 nan 0.000 0.444 295 V N 5.063 124.985 119.914 0.013 0.000 2.455 295 V HA 0.165 4.285 4.120 0.000 0.000 0.273 295 V C 0.832 176.941 176.094 0.026 0.000 1.045 295 V CA 0.112 62.419 62.300 0.011 0.000 0.976 295 V CB 1.090 32.914 31.823 0.001 0.000 0.993 295 V HN 0.822 nan 8.190 nan 0.000 0.475 296 V N 4.031 123.965 119.914 0.033 0.000 2.840 296 V HA 0.366 4.486 4.120 0.000 0.000 0.234 296 V C 1.255 177.378 176.094 0.047 0.000 1.159 296 V CA 0.936 63.261 62.300 0.041 0.000 1.194 296 V CB -0.023 31.823 31.823 0.038 0.000 0.971 296 V HN 0.851 nan 8.190 nan 0.000 0.494 297 G N -0.384 108.443 108.800 0.045 0.000 2.451 297 G HA2 0.614 4.574 3.960 0.000 0.000 0.303 297 G HA3 0.614 4.574 3.960 0.000 0.000 0.303 297 G C -0.672 174.244 174.900 0.027 0.000 1.166 297 G CA 0.288 45.414 45.100 0.043 0.000 0.884 297 G HN 0.764 nan 8.290 nan 0.000 0.514 298 A N 1.385 124.219 122.820 0.024 0.000 2.667 298 A HA 0.506 4.827 4.320 0.000 0.000 0.291 298 A C 0.430 178.023 177.584 0.015 0.000 1.123 298 A CA -0.547 51.497 52.037 0.012 0.000 0.832 298 A CB 0.809 19.813 19.000 0.006 0.000 1.396 298 A HN 0.614 nan 8.150 nan 0.000 0.401 299 K N 0.583 120.993 120.400 0.016 0.000 2.361 299 K HA 0.169 4.490 4.320 0.000 0.000 0.196 299 K C 0.557 177.167 176.600 0.016 0.000 1.039 299 K CA 0.827 57.127 56.287 0.022 0.000 1.001 299 K CB 0.704 33.219 32.500 0.024 0.000 0.795 299 K HN 0.495 nan 8.250 nan 0.000 0.495 300 V N 0.841 120.758 119.914 0.005 0.000 2.815 300 V HA 0.108 4.228 4.120 0.000 0.000 0.314 300 V C -0.080 176.008 176.094 -0.009 0.000 1.064 300 V CA -0.580 61.721 62.300 0.001 0.000 0.952 300 V CB 1.884 33.704 31.823 -0.005 0.000 1.020 300 V HN 0.066 nan 8.190 nan 0.000 0.439 301 D N 2.951 123.345 120.400 -0.011 0.000 2.312 301 D HA 0.069 4.709 4.640 0.000 0.000 0.211 301 D C 0.266 176.546 176.300 -0.033 0.000 0.964 301 D CA 1.047 55.029 54.000 -0.029 0.000 0.877 301 D CB 0.525 41.309 40.800 -0.028 0.000 0.924 301 D HN 0.754 nan 8.370 nan 0.000 0.515 302 E N -0.462 119.723 120.200 -0.024 0.000 2.429 302 E HA 0.491 4.841 4.350 0.000 0.000 0.276 302 E C -0.447 176.137 176.600 -0.027 0.000 0.953 302 E CA -0.700 55.684 56.400 -0.027 0.000 0.787 302 E CB 2.556 32.243 29.700 -0.023 0.000 1.307 302 E HN -0.081 nan 8.360 nan 0.000 0.458 303 M N -0.806 118.775 119.600 -0.031 0.000 2.457 303 M HA 0.605 5.086 4.480 0.000 0.000 0.300 303 M C -1.247 175.033 176.300 -0.033 0.000 1.141 303 M CA -0.686 54.592 55.300 -0.036 0.000 0.901 303 M CB 2.211 34.785 32.600 -0.043 0.000 1.687 303 M HN 0.191 nan 8.290 nan 0.000 0.449 304 T N 5.034 119.567 114.554 -0.034 0.000 2.770 304 T HA 0.700 5.050 4.350 0.000 0.000 0.283 304 T C -0.354 174.325 174.700 -0.034 0.000 0.988 304 T CA -0.621 61.461 62.100 -0.030 0.000 0.957 304 T CB 0.794 69.647 68.868 -0.025 0.000 0.930 304 T HN 0.709 nan 8.240 nan 0.000 0.443 305 I N 1.178 121.728 120.570 -0.033 0.000 2.465 305 I HA 0.692 4.862 4.170 0.000 0.000 0.291 305 I C -2.814 173.285 176.117 -0.030 0.000 1.014 305 I CA -2.999 58.280 61.300 -0.035 0.000 1.093 305 I CB 1.644 39.621 38.000 -0.037 0.000 1.267 305 I HN 0.291 nan 8.210 nan 0.000 0.431 306 P HA 0.095 nan 4.420 nan 0.000 0.266 306 P C 1.006 178.291 177.300 -0.026 0.000 1.195 306 P CA -0.104 62.980 63.100 -0.027 0.000 0.768 306 P CB 0.802 32.485 31.700 -0.029 0.000 0.838 307 T N -1.377 113.163 114.554 -0.023 0.000 2.821 307 T HA -0.153 4.198 4.350 0.000 0.000 0.267 307 T C 1.679 176.365 174.700 -0.022 0.000 1.046 307 T CA 1.203 63.291 62.100 -0.021 0.000 1.139 307 T CB -0.927 67.931 68.868 -0.017 0.000 0.871 307 T HN 0.169 nan 8.240 nan 0.000 0.454 308 V N 2.018 121.918 119.914 -0.023 0.000 2.594 308 V HA -0.157 3.963 4.120 0.000 0.000 0.253 308 V C 2.062 178.137 176.094 -0.032 0.000 1.069 308 V CA 2.332 64.617 62.300 -0.025 0.000 1.082 308 V CB -0.855 30.953 31.823 -0.024 0.000 0.680 308 V HN 0.395 nan 8.190 nan 0.000 0.469 309 D N 0.087 120.466 120.400 -0.035 0.000 2.097 309 D HA -0.136 4.504 4.640 0.000 0.000 0.195 309 D C 2.162 178.436 176.300 -0.044 0.000 0.989 309 D CA 2.030 56.003 54.000 -0.045 0.000 0.827 309 D CB -0.463 40.309 40.800 -0.046 0.000 0.966 309 D HN 0.545 nan 8.370 nan 0.000 0.456 310 V N -0.652 119.241 119.914 -0.034 0.000 2.427 310 V HA -0.121 3.999 4.120 0.000 0.000 0.248 310 V C 2.327 178.407 176.094 -0.024 0.000 1.051 310 V CA 0.988 63.271 62.300 -0.029 0.000 1.048 310 V CB -0.825 30.984 31.823 -0.023 0.000 0.666 310 V HN 0.116 nan 8.190 nan 0.000 0.456 311 I N 0.147 120.704 120.570 -0.022 0.000 2.286 311 I HA -0.168 4.002 4.170 0.000 0.000 0.248 311 I C 2.108 178.213 176.117 -0.019 0.000 1.115 311 I CA 1.712 63.002 61.300 -0.017 0.000 1.392 311 I CB -0.111 37.879 38.000 -0.017 0.000 1.065 311 I HN 0.290 nan 8.210 nan 0.000 0.418 312 L N 0.291 121.497 121.223 -0.029 0.000 2.645 312 L HA 0.193 4.533 4.340 0.000 0.000 0.234 312 L C 1.297 178.139 176.870 -0.047 0.000 1.165 312 L CA 0.486 55.304 54.840 -0.036 0.000 0.944 312 L CB -0.162 41.868 42.059 -0.048 0.000 1.149 312 L HN 0.490 nan 8.230 nan 0.000 0.446 313 G N -0.110 108.669 108.800 -0.033 0.000 2.201 313 G HA2 -0.219 3.741 3.960 0.000 0.000 0.212 313 G HA3 -0.219 3.741 3.960 0.000 0.000 0.212 313 G C 0.348 175.219 174.900 -0.047 0.000 0.994 313 G CA -0.588 44.495 45.100 -0.029 0.000 0.644 313 G HN 0.319 nan 8.290 nan 0.000 0.508 314 R N 0.859 121.321 120.500 -0.063 0.000 2.390 314 R HA 0.618 4.958 4.340 0.000 0.000 0.291 314 R C -0.253 176.028 176.300 -0.032 0.000 1.070 314 R CA 0.207 56.267 56.100 -0.065 0.000 1.014 314 R CB 1.102 31.357 30.300 -0.075 0.000 1.007 314 R HN 0.197 nan 8.270 nan 0.000 0.466 315 S N 2.126 117.815 115.700 -0.019 0.000 2.568 315 S HA 0.601 5.071 4.470 0.000 0.000 0.302 315 S C -0.771 173.828 174.600 -0.001 0.000 1.082 315 S CA -0.677 57.522 58.200 -0.001 0.000 1.009 315 S CB 1.420 64.632 63.200 0.020 0.000 1.069 315 S HN 0.301 nan 8.310 nan 0.000 0.500 316 I N 3.368 123.936 120.570 -0.003 0.000 2.533 316 I HA 0.519 4.689 4.170 0.000 0.000 0.290 316 I C -0.379 175.736 176.117 -0.003 0.000 1.056 316 I CA -0.383 60.914 61.300 -0.005 0.000 1.057 316 I CB 1.973 39.962 38.000 -0.018 0.000 1.240 316 I HN 0.764 nan 8.210 nan 0.000 0.423 317 N N 3.415 122.116 118.700 0.002 0.000 3.204 317 N HA 0.887 5.628 4.740 0.000 0.000 0.285 317 N C -0.908 174.602 175.510 0.000 0.000 1.536 317 N CA -0.784 52.264 53.050 -0.003 0.000 0.832 317 N CB 1.563 40.048 38.487 -0.002 0.000 1.645 317 N HN 0.674 nan 8.380 nan 0.000 0.586 318 G N -1.853 106.947 108.800 0.001 0.000 2.692 318 G HA2 0.543 4.504 3.960 0.000 0.000 0.291 318 G HA3 0.543 4.504 3.960 0.000 0.000 0.291 318 G C -1.626 173.292 174.900 0.030 0.000 1.423 318 G CA -0.471 44.638 45.100 0.016 0.000 0.843 318 G HN 0.627 nan 8.290 nan 0.000 0.486 319 T N -0.828 113.757 114.554 0.053 0.000 2.950 319 T HA 0.702 5.052 4.350 0.000 0.000 0.288 319 T C -1.762 173.071 174.700 0.222 0.000 1.035 319 T CA -0.509 61.638 62.100 0.079 0.000 1.028 319 T CB 1.092 69.961 68.868 0.002 0.000 1.109 319 T HN 0.567 nan 8.240 nan 0.000 0.514 320 F N 4.580 124.583 119.950 0.087 0.000 2.745 320 F HA 0.490 5.017 4.527 0.000 0.000 0.343 320 F C -0.441 175.556 175.800 0.328 0.000 1.196 320 F CA -1.247 56.890 58.000 0.228 0.000 1.021 320 F CB 0.554 39.665 39.000 0.184 0.000 1.297 320 F HN 0.748 nan 8.300 nan 0.000 0.486 321 F N 5.186 125.102 119.950 -0.057 0.000 3.074 321 F HA -0.164 4.364 4.527 0.000 0.000 0.287 321 F C 1.147 176.954 175.800 0.013 0.000 0.932 321 F CA 1.177 59.113 58.000 -0.106 0.000 0.995 321 F CB -0.841 37.831 39.000 -0.548 0.000 0.966 321 F HN 1.188 nan 8.300 nan 0.000 0.721 322 G N 0.080 108.803 108.800 -0.129 0.000 2.180 322 G HA2 0.061 4.021 3.960 0.000 0.000 0.263 322 G HA3 0.061 4.021 3.960 0.000 0.000 0.263 322 G C 2.200 176.769 174.900 -0.552 0.000 0.989 322 G CA 1.175 46.073 45.100 -0.336 0.000 0.692 322 G HN 2.393 nan 8.290 nan 0.000 0.526 323 G N -2.367 106.291 108.800 -0.236 0.000 2.155 323 G HA2 -0.309 3.652 3.960 0.000 0.000 0.257 323 G HA3 -0.309 3.652 3.960 0.000 0.000 0.257 323 G C 0.396 175.159 174.900 -0.228 0.000 0.983 323 G CA 0.582 45.547 45.100 -0.224 0.000 0.676 323 G HN 1.166 nan 8.290 nan 0.000 0.528 324 W N 0.892 122.180 121.300 -0.020 0.000 2.272 324 W HA 0.584 5.244 4.660 0.000 0.000 0.318 324 W C 0.763 177.319 176.519 0.062 0.000 1.255 324 W CA -1.016 56.324 57.345 -0.009 0.000 1.200 324 W CB 0.744 30.149 29.460 -0.092 0.000 1.170 324 W HN -0.211 nan 8.180 nan 0.000 0.549 325 K N 3.037 123.616 120.400 0.299 0.000 2.237 325 K HA -0.001 4.319 4.320 0.000 0.000 0.283 325 K C 1.271 177.940 176.600 0.115 0.000 1.080 325 K CA 0.223 56.608 56.287 0.163 0.000 0.965 325 K CB 0.586 33.163 32.500 0.129 0.000 1.098 325 K HN 0.714 nan 8.250 nan 0.000 0.434 326 S N 1.825 117.512 115.700 -0.021 0.000 2.389 326 S HA -0.230 4.240 4.470 0.000 0.000 0.229 326 S C 1.928 176.324 174.600 -0.340 0.000 1.048 326 S CA 1.803 59.753 58.200 -0.417 0.000 1.117 326 S CB -0.613 61.807 63.200 -1.301 0.000 1.020 326 S HN 0.302 nan 8.310 nan 0.000 0.430 327 V N 3.193 123.055 119.914 -0.087 0.000 2.332 327 V HA -0.191 3.929 4.120 0.000 0.000 0.248 327 V C 2.548 178.718 176.094 0.127 0.000 1.055 327 V CA 2.324 64.735 62.300 0.185 0.000 1.038 327 V CB -0.926 31.036 31.823 0.231 0.000 0.651 327 V HN 0.513 nan 8.190 nan 0.000 0.450 328 D N -0.357 120.093 120.400 0.083 0.000 2.137 328 D HA -0.068 4.573 4.640 0.000 0.000 0.202 328 D C 2.409 178.745 176.300 0.060 0.000 0.970 328 D CA 1.508 55.554 54.000 0.077 0.000 0.837 328 D CB -0.067 40.781 40.800 0.081 0.000 0.981 328 D HN 0.403 nan 8.370 nan 0.000 0.475 329 S N 0.202 115.931 115.700 0.049 0.000 2.377 329 S HA -0.042 4.428 4.470 0.000 0.000 0.223 329 S C 2.374 176.881 174.600 -0.155 0.000 1.030 329 S CA 0.139 58.312 58.200 -0.044 0.000 0.970 329 S CB -0.037 63.175 63.200 0.020 0.000 0.830 329 S HN 0.035 nan 8.310 nan 0.000 0.473 330 V N 3.054 122.921 119.914 -0.077 0.000 2.282 330 V HA -0.150 3.970 4.120 0.000 0.000 0.249 330 V C -0.791 175.326 176.094 0.039 0.000 1.057 330 V CA 1.936 64.233 62.300 -0.005 0.000 1.032 330 V CB -1.653 30.285 31.823 0.192 0.000 0.645 330 V HN 0.336 nan 8.190 nan 0.000 0.447 331 P HA -0.084 nan 4.420 nan 0.000 0.217 331 P C 1.300 178.622 177.300 0.037 0.000 1.150 331 P CA 1.230 64.371 63.100 0.068 0.000 0.832 331 P CB -0.114 31.629 31.700 0.071 0.000 0.787 332 N N -0.772 117.932 118.700 0.007 0.000 2.188 332 N HA -0.063 4.677 4.740 0.000 0.000 0.184 332 N C 1.710 177.231 175.510 0.019 0.000 1.018 332 N CA 0.997 54.050 53.050 0.005 0.000 0.858 332 N CB -0.806 37.677 38.487 -0.006 0.000 0.989 332 N HN 0.204 nan 8.380 nan 0.000 0.426 333 L N 0.221 121.434 121.223 -0.018 0.000 2.093 333 L HA -0.073 4.267 4.340 0.000 0.000 0.208 333 L C 2.177 179.158 176.870 0.185 0.000 1.085 333 L CA 0.602 55.508 54.840 0.109 0.000 0.755 333 L CB -0.415 41.632 42.059 -0.020 0.000 0.904 333 L HN -0.047 nan 8.230 nan 0.000 0.435 334 V N -0.755 119.225 119.914 0.109 0.000 2.343 334 V HA -0.267 3.853 4.120 0.000 0.000 0.247 334 V C 2.563 178.710 176.094 0.088 0.000 1.051 334 V CA 2.058 64.433 62.300 0.125 0.000 1.036 334 V CB -0.334 31.548 31.823 0.099 0.000 0.654 334 V HN 0.386 nan 8.190 nan 0.000 0.451 335 S N -0.260 115.465 115.700 0.042 0.000 2.368 335 S HA -0.191 4.279 4.470 0.000 0.000 0.224 335 S C 1.735 176.299 174.600 -0.060 0.000 1.029 335 S CA 1.382 59.577 58.200 -0.007 0.000 0.988 335 S CB -0.395 62.805 63.200 0.000 0.000 0.838 335 S HN 0.606 nan 8.310 nan 0.000 0.462 336 D N 0.321 120.691 120.400 -0.050 0.000 2.149 336 D HA -0.108 4.532 4.640 0.000 0.000 0.198 336 D C 1.610 177.622 176.300 -0.481 0.000 0.990 336 D CA 0.979 54.867 54.000 -0.187 0.000 0.839 336 D CB -0.332 40.440 40.800 -0.047 0.000 0.948 336 D HN 0.458 nan 8.370 nan 0.000 0.460 337 Y N 1.809 121.758 120.300 -0.585 0.000 2.200 337 Y HA -0.131 4.419 4.550 0.000 0.000 0.290 337 Y C 2.166 177.865 175.900 -0.335 0.000 1.137 337 Y CA 1.427 59.159 58.100 -0.614 0.000 1.163 337 Y CB -0.168 38.142 38.460 -0.249 0.000 0.988 337 Y HN -0.182 nan 8.280 nan 0.000 0.518 338 K N 0.047 120.248 120.400 -0.332 0.000 2.097 338 K HA -0.171 4.149 4.320 0.000 0.000 0.206 338 K C 1.019 177.434 176.600 -0.309 0.000 1.049 338 K CA 1.632 57.708 56.287 -0.351 0.000 0.933 338 K CB -0.181 32.215 32.500 -0.172 0.000 0.717 338 K HN 0.306 nan 8.250 nan 0.000 0.442 339 N N 1.464 120.011 118.700 -0.256 0.000 2.434 339 N HA -0.028 4.712 4.740 0.000 0.000 0.196 339 N C -0.632 174.739 175.510 -0.231 0.000 1.183 339 N CA 0.389 53.318 53.050 -0.201 0.000 0.849 339 N CB 0.541 38.944 38.487 -0.141 0.000 0.992 339 N HN 0.099 nan 8.380 nan 0.000 0.460 340 K N -0.169 120.034 120.400 -0.329 0.000 3.071 340 K HA -0.226 4.094 4.320 0.000 0.000 0.265 340 K C 0.877 177.323 176.600 -0.256 0.000 1.060 340 K CA 0.412 56.526 56.287 -0.289 0.000 0.767 340 K CB -1.779 30.608 32.500 -0.187 0.000 1.241 340 K HN 0.392 nan 8.250 nan 0.000 0.486 341 K N 0.089 120.240 120.400 -0.414 0.000 2.283 341 K HA -0.061 4.259 4.320 0.000 0.000 0.202 341 K C 0.344 176.863 176.600 -0.135 0.000 1.048 341 K CA 1.263 57.384 56.287 -0.278 0.000 0.948 341 K CB 0.185 32.514 32.500 -0.285 0.000 0.742 341 K HN 0.277 nan 8.250 nan 0.000 0.458 342 F N -2.263 117.708 119.950 0.036 0.000 2.693 342 F HA 0.358 4.885 4.527 0.000 0.000 0.309 342 F C -1.460 174.356 175.800 0.027 0.000 1.129 342 F CA -2.137 55.871 58.000 0.014 0.000 0.948 342 F CB 0.637 39.607 39.000 -0.051 0.000 1.315 342 F HN -0.336 nan 8.300 nan 0.000 0.447 343 D N 2.122 122.685 120.400 0.272 0.000 2.454 343 D HA 0.384 5.024 4.640 0.000 0.000 0.225 343 D C 0.622 176.982 176.300 0.099 0.000 1.081 343 D CA -0.243 53.883 54.000 0.209 0.000 0.864 343 D CB 1.166 42.043 40.800 0.128 0.000 1.040 343 D HN 0.712 nan 8.370 nan 0.000 0.517 344 L N 2.328 123.535 121.223 -0.026 0.000 2.275 344 L HA -0.070 4.270 4.340 0.000 0.000 0.215 344 L C 1.263 178.067 176.870 -0.110 0.000 1.119 344 L CA 0.724 55.401 54.840 -0.272 0.000 0.790 344 L CB -0.067 41.576 42.059 -0.693 0.000 0.919 344 L HN 0.302 nan 8.230 nan 0.000 0.443 345 D N 0.192 120.594 120.400 0.004 0.000 2.178 345 D HA -0.177 4.463 4.640 0.000 0.000 0.201 345 D C 1.966 178.275 176.300 0.013 0.000 0.980 345 D CA 0.920 54.933 54.000 0.022 0.000 0.842 345 D CB -0.044 40.792 40.800 0.059 0.000 0.948 345 D HN 0.127 nan 8.370 nan 0.000 0.472 346 L N 0.089 121.327 121.223 0.024 0.000 2.456 346 L HA -0.037 4.303 4.340 0.000 0.000 0.224 346 L C 1.668 178.553 176.870 0.025 0.000 1.148 346 L CA 0.967 55.824 54.840 0.028 0.000 0.825 346 L CB -0.199 41.887 42.059 0.046 0.000 0.937 346 L HN 0.175 nan 8.230 nan 0.000 0.450 347 L N -1.740 119.491 121.223 0.013 0.000 2.567 347 L HA 0.101 4.441 4.340 0.000 0.000 0.225 347 L C 0.193 177.076 176.870 0.022 0.000 1.119 347 L CA -0.202 54.652 54.840 0.023 0.000 0.871 347 L CB 0.144 42.213 42.059 0.016 0.000 1.036 347 L HN -0.125 nan 8.230 nan 0.000 0.459 348 V N 0.320 120.240 119.914 0.009 0.000 2.333 348 V HA 0.110 4.230 4.120 0.000 0.000 0.274 348 V C 1.167 177.259 176.094 -0.003 0.000 1.028 348 V CA 0.129 62.438 62.300 0.014 0.000 0.851 348 V CB 1.113 32.940 31.823 0.005 0.000 1.000 348 V HN 0.317 nan 8.190 nan 0.000 0.456 349 T N 0.188 114.749 114.554 0.011 0.000 3.015 349 T HA 0.259 4.609 4.350 0.000 0.000 0.250 349 T C 0.576 175.070 174.700 -0.343 0.000 1.057 349 T CA 0.354 62.392 62.100 -0.102 0.000 1.066 349 T CB 0.178 69.048 68.868 0.003 0.000 0.959 349 T HN 0.633 nan 8.240 nan 0.000 0.488 350 H N 0.188 119.255 119.070 -0.005 0.000 2.985 350 H HA 0.706 5.262 4.556 0.000 0.000 0.360 350 H C -1.431 173.889 175.328 -0.013 0.000 1.221 350 H CA -0.969 55.072 56.048 -0.012 0.000 1.121 350 H CB 2.241 31.992 29.762 -0.019 0.000 1.854 350 H HN 0.303 nan 8.280 nan 0.000 0.551 351 A N 2.692 125.578 122.820 0.110 0.000 2.547 351 A HA 0.531 4.851 4.320 0.000 0.000 0.279 351 A C -1.242 176.361 177.584 0.031 0.000 1.088 351 A CA -0.448 51.619 52.037 0.050 0.000 0.796 351 A CB 0.493 19.509 19.000 0.027 0.000 1.308 351 A HN 0.429 nan 8.150 nan 0.000 0.415 352 L N 1.851 123.075 121.223 0.002 0.000 2.279 352 L HA 0.623 4.963 4.340 0.000 0.000 0.262 352 L C -2.477 174.360 176.870 -0.054 0.000 1.019 352 L CA -2.697 52.126 54.840 -0.029 0.000 0.823 352 L CB 2.470 44.494 42.059 -0.059 0.000 1.358 352 L HN 0.349 nan 8.230 nan 0.000 0.432 353 P HA 0.053 nan 4.420 nan 0.000 0.274 353 P C 0.214 177.445 177.300 -0.115 0.000 1.231 353 P CA -0.276 62.790 63.100 -0.057 0.000 0.790 353 P CB 0.482 32.160 31.700 -0.036 0.000 0.951 354 F N 2.683 122.448 119.950 -0.309 0.000 2.120 354 F HA -0.258 4.269 4.527 0.000 0.000 0.300 354 F C 1.709 177.338 175.800 -0.284 0.000 1.095 354 F CA 1.935 59.666 58.000 -0.449 0.000 1.249 354 F CB -0.466 38.050 39.000 -0.806 0.000 0.995 354 F HN 0.314 nan 8.300 nan 0.000 0.480 355 E N -0.119 119.943 120.200 -0.230 0.000 2.171 355 E HA -0.173 4.178 4.350 0.000 0.000 0.197 355 E C 1.922 178.338 176.600 -0.306 0.000 0.997 355 E CA 1.485 57.738 56.400 -0.246 0.000 0.810 355 E CB -0.560 29.094 29.700 -0.076 0.000 0.738 355 E HN 0.238 nan 8.360 nan 0.000 0.467 356 S N 0.196 115.732 115.700 -0.273 0.000 2.763 356 S HA 0.161 4.631 4.470 0.000 0.000 0.237 356 S C 1.402 175.814 174.600 -0.314 0.000 0.966 356 S CA -0.227 57.831 58.200 -0.237 0.000 1.017 356 S CB -0.288 62.817 63.200 -0.158 0.000 0.780 356 S HN 0.272 nan 8.310 nan 0.000 0.476 357 I N 2.063 122.338 120.570 -0.491 0.000 2.208 357 I HA -0.279 3.891 4.170 0.000 0.000 0.245 357 I C 1.827 177.712 176.117 -0.388 0.000 1.097 357 I CA 1.326 62.291 61.300 -0.559 0.000 1.363 357 I CB -0.049 37.401 38.000 -0.916 0.000 1.051 357 I HN 0.292 nan 8.210 nan 0.000 0.413 358 N N 1.058 119.568 118.700 -0.317 0.000 2.223 358 N HA -0.188 4.552 4.740 0.000 0.000 0.185 358 N C 1.298 176.704 175.510 -0.173 0.000 1.016 358 N CA 1.536 54.457 53.050 -0.216 0.000 0.863 358 N CB -0.386 38.000 38.487 -0.169 0.000 0.983 358 N HN 0.489 nan 8.380 nan 0.000 0.429 359 D N 0.886 121.180 120.400 -0.177 0.000 2.183 359 D HA -0.009 4.631 4.640 0.000 0.000 0.203 359 D C 1.829 178.026 176.300 -0.171 0.000 0.969 359 D CA 0.554 54.462 54.000 -0.152 0.000 0.842 359 D CB -0.134 40.582 40.800 -0.139 0.000 0.957 359 D HN 0.187 nan 8.370 nan 0.000 0.484 360 A N 0.928 123.633 122.820 -0.191 0.000 1.933 360 A HA -0.118 4.203 4.320 0.000 0.000 0.218 360 A C 2.341 179.839 177.584 -0.143 0.000 1.175 360 A CA 0.737 52.666 52.037 -0.179 0.000 0.628 360 A CB -0.612 18.280 19.000 -0.180 0.000 0.814 360 A HN 0.162 nan 8.150 nan 0.000 0.444 361 I N -0.165 120.320 120.570 -0.142 0.000 2.179 361 I HA -0.231 3.939 4.170 0.000 0.000 0.242 361 I C 1.901 177.972 176.117 -0.077 0.000 1.088 361 I CA 1.491 62.736 61.300 -0.092 0.000 1.357 361 I CB -0.499 37.444 38.000 -0.095 0.000 1.051 361 I HN 0.281 nan 8.210 nan 0.000 0.409 362 D N 0.964 121.308 120.400 -0.093 0.000 2.097 362 D HA -0.157 4.483 4.640 0.000 0.000 0.195 362 D C 2.380 178.629 176.300 -0.085 0.000 0.989 362 D CA 1.221 55.174 54.000 -0.079 0.000 0.827 362 D CB -0.311 40.440 40.800 -0.082 0.000 0.966 362 D HN 0.291 nan 8.370 nan 0.000 0.456 363 L N 0.316 121.463 121.223 -0.126 0.000 2.043 363 L HA -0.209 4.131 4.340 0.000 0.000 0.212 363 L C 2.619 179.433 176.870 -0.092 0.000 1.075 363 L CA 1.055 55.803 54.840 -0.154 0.000 0.752 363 L CB -0.306 41.570 42.059 -0.305 0.000 0.891 363 L HN 0.091 nan 8.230 nan 0.000 0.432 364 M N -0.111 119.447 119.600 -0.070 0.000 2.099 364 M HA -0.219 4.262 4.480 0.000 0.000 0.262 364 M C 2.260 178.552 176.300 -0.012 0.000 1.067 364 M CA 1.764 57.049 55.300 -0.025 0.000 1.124 364 M CB -0.015 32.582 32.600 -0.004 0.000 1.353 364 M HN -0.003 nan 8.290 nan 0.000 0.410 365 K N 0.211 120.601 120.400 -0.017 0.000 2.113 365 K HA -0.198 4.122 4.320 0.000 0.000 0.208 365 K C 1.534 178.127 176.600 -0.011 0.000 1.047 365 K CA 1.933 58.215 56.287 -0.008 0.000 0.928 365 K CB -0.292 32.201 32.500 -0.013 0.000 0.716 365 K HN 0.536 nan 8.250 nan 0.000 0.446 366 E N -0.260 119.927 120.200 -0.023 0.000 2.502 366 E HA 0.010 4.360 4.350 0.000 0.000 0.194 366 E C 0.643 177.233 176.600 -0.017 0.000 1.062 366 E CA 0.215 56.602 56.400 -0.022 0.000 0.867 366 E CB 0.224 29.905 29.700 -0.031 0.000 0.888 366 E HN 0.479 nan 8.360 nan 0.000 0.510 367 G N 2.090 110.883 108.800 -0.012 0.000 2.225 367 G HA2 -0.358 3.603 3.960 0.000 0.000 0.267 367 G HA3 -0.358 3.603 3.960 0.000 0.000 0.267 367 G C 0.628 175.526 174.900 -0.003 0.000 1.024 367 G CA 0.746 45.843 45.100 -0.006 0.000 0.784 367 G HN 0.287 nan 8.290 nan 0.000 0.507 368 K N -0.234 120.165 120.400 -0.003 0.000 2.374 368 K HA 0.288 4.608 4.320 0.000 0.000 0.196 368 K C 1.131 177.781 176.600 0.085 0.000 1.023 368 K CA 0.775 57.077 56.287 0.024 0.000 1.103 368 K CB 0.406 32.910 32.500 0.007 0.000 0.848 368 K HN 0.623 nan 8.250 nan 0.000 0.528 369 S N -1.179 114.557 115.700 0.060 0.000 2.651 369 S HA 0.436 4.907 4.470 0.000 0.000 0.279 369 S C 0.353 175.004 174.600 0.085 0.000 1.148 369 S CA -0.974 57.302 58.200 0.127 0.000 0.837 369 S CB 1.233 64.492 63.200 0.097 0.000 1.138 369 S HN -0.204 nan 8.310 nan 0.000 0.478 370 I N 0.035 120.665 120.570 0.100 0.000 3.325 370 I HA 0.414 4.585 4.170 0.000 0.000 0.237 370 I C 0.571 176.733 176.117 0.075 0.000 1.068 370 I CA 0.700 62.044 61.300 0.073 0.000 1.511 370 I CB -0.490 37.549 38.000 0.065 0.000 1.409 370 I HN 0.559 nan 8.210 nan 0.000 0.464 371 R N 0.360 120.910 120.500 0.083 0.000 2.673 371 R HA 0.502 4.842 4.340 0.000 0.000 0.281 371 R C -1.116 175.238 176.300 0.090 0.000 0.991 371 R CA -0.367 55.778 56.100 0.075 0.000 0.896 371 R CB 1.983 32.320 30.300 0.061 0.000 1.201 371 R HN 0.045 nan 8.270 nan 0.000 0.457 372 T N 3.499 118.096 114.554 0.072 0.000 2.786 372 T HA 0.429 4.779 4.350 0.000 0.000 0.283 372 T C 0.330 175.060 174.700 0.049 0.000 0.992 372 T CA -0.560 61.584 62.100 0.073 0.000 0.954 372 T CB 0.839 69.717 68.868 0.017 0.000 0.934 372 T HN 0.208 nan 8.240 nan 0.000 0.440 373 I N 4.839 125.438 120.570 0.048 0.000 2.379 373 I HA 0.239 4.409 4.170 0.000 0.000 0.290 373 I C 0.110 176.237 176.117 0.017 0.000 1.063 373 I CA -0.276 61.046 61.300 0.037 0.000 1.351 373 I CB 0.046 38.066 38.000 0.033 0.000 1.410 373 I HN 0.480 nan 8.210 nan 0.000 0.505 374 L N 7.088 128.318 121.223 0.012 0.000 2.295 374 L HA 0.484 4.824 4.340 0.000 0.000 0.285 374 L C 0.437 177.271 176.870 -0.061 0.000 1.035 374 L CA -0.411 54.406 54.840 -0.037 0.000 0.806 374 L CB 1.731 43.763 42.059 -0.046 0.000 1.214 374 L HN 0.642 nan 8.230 nan 0.000 0.426 375 T N -1.272 113.226 114.554 -0.094 0.000 2.907 375 T HA 0.678 5.028 4.350 0.000 0.000 0.292 375 T C -0.364 174.244 174.700 -0.154 0.000 1.043 375 T CA -0.668 61.393 62.100 -0.064 0.000 1.003 375 T CB 1.588 70.473 68.868 0.029 0.000 1.084 375 T HN 0.083 nan 8.240 nan 0.000 0.483 376 F N 0.000 119.952 119.950 0.003 0.000 2.286 376 F HA 0.000 4.527 4.527 0.000 0.000 0.279 376 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 376 F CB 0.000 38.917 39.000 -0.138 0.000 1.145 376 F HN 0.000 nan 8.300 nan 0.000 0.574