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 2gsa_1_A DATA FIRST_RESID 7 DATA SEQUENCE FKTIKSDEIF AAAQKLMPGG VSSPVRAFKS VGGQPIVFDR VKDAYAWDVD DATA SEQUENCE GNRYIDYVGT WGPAICGHAH PEVIEALKVA MEKGTSFGAP CALENVLAEM DATA SEQUENCE VNDAVPSIEM VRFVNSGTEA CMAVLRLMRA YTGRDKIIKF EGCYHGHADM DATA SEQUENCE FLVKAGSGVA TLGLPSSPGV PKKTTANTLT TPYNDLEAVK ALFAENPGEI DATA SEQUENCE AGVILEPIVG NSGFIVPDAG FLEGLREITL EHDALLVFDE VMTGFRIAYG DATA SEQUENCE GVQEKFGVTP DLTTLGKIIG GGLPVGAYGG KREIMQLVAP AGPMYQAGTL DATA SEQUENCE SGNPLAMTAG IKTLELLRQP GTYEYLDQIT KRLSDGLLAI AQETGHAACG DATA SEQUENCE GQVSGMFGFF FTEGPVHNYE DAKKSDLQKF SRFHRGMLEQ GIYLAPSQFE DATA SEQUENCE AGFTSLAHTE EDIDATLAAA RTVMSAL 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 7 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.812 175.800 0.019 0.000 0.967 7 F CA 0.000 58.004 58.000 0.007 0.000 1.383 7 F CB 0.000 39.011 39.000 0.019 0.000 1.145 8 K N 2.534 122.729 120.400 -0.342 0.000 2.159 8 K HA 0.765 5.090 4.320 0.009 0.000 0.266 8 K C -0.466 175.935 176.600 -0.332 0.000 0.975 8 K CA -0.131 56.017 56.287 -0.231 0.000 0.865 8 K CB 1.738 34.158 32.500 -0.134 0.000 1.087 8 K HN 0.546 nan 8.250 nan 0.000 0.446 9 T N 0.399 114.867 114.554 -0.143 0.000 3.571 9 T HA 0.247 4.602 4.350 0.009 0.000 0.292 9 T C 1.025 175.715 174.700 -0.017 0.000 0.994 9 T CA -0.526 61.524 62.100 -0.083 0.000 0.996 9 T CB -0.636 68.243 68.868 0.018 0.000 1.185 9 T HN 0.636 nan 8.240 nan 0.000 0.482 10 I N 0.538 121.092 120.570 -0.026 0.000 2.226 10 I HA -0.102 4.073 4.170 0.009 0.000 0.245 10 I C 2.454 178.578 176.117 0.012 0.000 1.100 10 I CA 1.096 62.396 61.300 0.000 0.000 1.374 10 I CB -0.121 37.874 38.000 -0.008 0.000 1.057 10 I HN 0.161 nan 8.210 nan 0.000 0.413 11 K N 0.724 121.126 120.400 0.003 0.000 2.031 11 K HA -0.035 4.291 4.320 0.009 0.000 0.205 11 K C 2.285 178.909 176.600 0.040 0.000 1.049 11 K CA 1.158 57.456 56.287 0.017 0.000 0.939 11 K CB -0.520 31.986 32.500 0.009 0.000 0.717 11 K HN 0.071 nan 8.250 nan 0.000 0.438 12 S N 1.405 117.127 115.700 0.038 0.000 2.365 12 S HA -0.168 4.307 4.470 0.009 0.000 0.225 12 S C 1.316 175.972 174.600 0.094 0.000 1.039 12 S CA 1.728 59.962 58.200 0.057 0.000 1.033 12 S CB -0.435 62.781 63.200 0.027 0.000 0.887 12 S HN 0.304 nan 8.310 nan 0.000 0.447 13 D N 0.984 121.432 120.400 0.080 0.000 2.178 13 D HA -0.079 4.567 4.640 0.009 0.000 0.201 13 D C 1.965 178.339 176.300 0.124 0.000 0.980 13 D CA 0.889 54.961 54.000 0.120 0.000 0.842 13 D CB -0.248 40.604 40.800 0.087 0.000 0.948 13 D HN 0.542 nan 8.370 nan 0.000 0.472 14 E N -0.061 120.188 120.200 0.082 0.000 2.072 14 E HA -0.045 4.311 4.350 0.009 0.000 0.190 14 E C 2.300 178.937 176.600 0.062 0.000 0.982 14 E CA 0.392 56.827 56.400 0.059 0.000 0.803 14 E CB 0.091 29.814 29.700 0.038 0.000 0.755 14 E HN 0.300 nan 8.360 nan 0.000 0.453 15 I N 0.345 120.965 120.570 0.083 0.000 2.353 15 I HA -0.200 3.976 4.170 0.009 0.000 0.248 15 I C 2.214 178.398 176.117 0.111 0.000 1.119 15 I CA 0.587 61.937 61.300 0.083 0.000 1.417 15 I CB -0.121 37.933 38.000 0.091 0.000 1.078 15 I HN 0.064 nan 8.210 nan 0.000 0.421 16 F N 2.043 121.995 119.950 0.003 0.000 2.146 16 F HA -0.131 4.402 4.527 0.009 0.000 0.298 16 F C 2.483 178.287 175.800 0.007 0.000 1.096 16 F CA 1.140 59.139 58.000 -0.000 0.000 1.275 16 F CB -0.464 38.528 39.000 -0.014 0.000 1.008 16 F HN -0.011 nan 8.300 nan 0.000 0.480 17 A N 0.462 123.241 122.820 -0.069 0.000 1.908 17 A HA -0.108 4.218 4.320 0.009 0.000 0.218 17 A C 2.449 179.933 177.584 -0.166 0.000 1.181 17 A CA 2.074 54.023 52.037 -0.147 0.000 0.627 17 A CB -1.584 17.407 19.000 -0.015 0.000 0.818 17 A HN 0.494 nan 8.150 nan 0.000 0.445 18 A N -0.203 122.561 122.820 -0.093 0.000 1.873 18 A HA 0.180 4.506 4.320 0.009 0.000 0.215 18 A C 2.526 180.047 177.584 -0.106 0.000 1.186 18 A CA 2.067 54.060 52.037 -0.073 0.000 0.616 18 A CB -1.120 17.863 19.000 -0.028 0.000 0.823 18 A HN 1.160 nan 8.150 nan 0.000 0.442 19 A N -0.533 122.209 122.820 -0.130 0.000 1.948 19 A HA -0.274 4.052 4.320 0.009 0.000 0.220 19 A C 2.045 179.518 177.584 -0.185 0.000 1.177 19 A CA 1.794 53.754 52.037 -0.128 0.000 0.636 19 A CB -0.649 18.296 19.000 -0.092 0.000 0.815 19 A HN 0.685 nan 8.150 nan 0.000 0.449 20 Q N -0.650 118.963 119.800 -0.312 0.000 2.364 20 Q HA -0.116 4.230 4.340 0.009 0.000 0.209 20 Q C 1.492 177.407 176.000 -0.141 0.000 0.977 20 Q CA 1.287 56.928 55.803 -0.271 0.000 0.885 20 Q CB -0.085 28.433 28.738 -0.366 0.000 0.941 20 Q HN 0.669 nan 8.270 nan 0.000 0.464 21 K N -0.288 120.046 120.400 -0.110 0.000 2.379 21 K HA 0.094 4.420 4.320 0.009 0.000 0.194 21 K C 1.567 178.137 176.600 -0.049 0.000 1.031 21 K CA 0.319 56.566 56.287 -0.067 0.000 1.037 21 K CB 0.549 33.016 32.500 -0.054 0.000 0.824 21 K HN 0.174 nan 8.250 nan 0.000 0.516 22 L N -0.244 120.948 121.223 -0.053 0.000 2.388 22 L HA 0.230 4.576 4.340 0.009 0.000 0.209 22 L C 0.877 177.731 176.870 -0.027 0.000 1.061 22 L CA 0.311 55.131 54.840 -0.033 0.000 0.834 22 L CB 0.179 42.222 42.059 -0.028 0.000 1.029 22 L HN 0.040 nan 8.230 nan 0.000 0.473 23 M N -0.586 118.993 119.600 -0.035 0.000 2.572 23 M HA 0.419 4.904 4.480 0.009 0.000 0.299 23 M C -2.583 173.702 176.300 -0.026 0.000 1.205 23 M CA -1.829 53.459 55.300 -0.021 0.000 0.876 23 M CB 2.050 34.646 32.600 -0.007 0.000 1.728 23 M HN -0.370 nan 8.290 nan 0.000 0.458 24 P HA 0.144 nan 4.420 nan 0.000 0.264 24 P C 0.701 178.005 177.300 0.008 0.000 1.229 24 P CA 0.826 63.922 63.100 -0.006 0.000 0.780 24 P CB 0.166 31.864 31.700 -0.003 0.000 0.808 25 G N 3.490 112.291 108.800 0.003 0.000 2.162 25 G HA2 -0.183 3.783 3.960 0.009 0.000 0.260 25 G HA3 -0.183 3.783 3.960 0.009 0.000 0.260 25 G C 0.906 175.836 174.900 0.050 0.000 0.976 25 G CA 0.398 45.526 45.100 0.046 0.000 0.655 25 G HN 0.979 nan 8.290 nan 0.000 0.533 26 G N -2.383 106.387 108.800 -0.050 0.000 2.168 26 G HA2 0.105 4.070 3.960 0.009 0.000 0.257 26 G HA3 0.105 4.070 3.960 0.009 0.000 0.257 26 G C 0.908 175.879 174.900 0.118 0.000 0.997 26 G CA 1.767 46.814 45.100 -0.089 0.000 0.708 26 G HN 2.419 nan 8.290 nan 0.000 0.520 27 V N -4.894 115.091 119.914 0.119 0.000 3.160 27 V HA 0.909 5.035 4.120 0.009 0.000 0.310 27 V C 0.746 176.877 176.094 0.062 0.000 1.181 27 V CA 0.255 62.631 62.300 0.125 0.000 1.047 27 V CB 1.582 33.500 31.823 0.159 0.000 1.068 27 V HN 0.235 nan 8.190 nan 0.000 0.441 28 S N 0.487 116.217 115.700 0.050 0.000 2.556 28 S HA 0.356 4.831 4.470 0.009 0.000 0.216 28 S C 0.572 175.169 174.600 -0.006 0.000 0.970 28 S CA 0.762 58.975 58.200 0.022 0.000 0.912 28 S CB 0.011 63.228 63.200 0.028 0.000 0.790 28 S HN 1.098 nan 8.310 nan 0.000 0.504 29 S N 0.525 116.217 115.700 -0.012 0.000 2.592 29 S HA 0.380 4.855 4.470 0.009 0.000 0.275 29 S C -2.625 171.938 174.600 -0.062 0.000 1.169 29 S CA -1.140 57.020 58.200 -0.067 0.000 0.958 29 S CB 1.286 64.416 63.200 -0.115 0.000 1.095 29 S HN -0.193 nan 8.310 nan 0.000 0.471 30 P HA -0.165 nan 4.420 nan 0.000 0.218 30 P C 1.574 178.836 177.300 -0.062 0.000 1.150 30 P CA 1.698 64.764 63.100 -0.056 0.000 0.841 30 P CB -0.107 31.539 31.700 -0.090 0.000 0.784 31 V N -2.506 117.307 119.914 -0.167 0.000 2.913 31 V HA -0.100 4.026 4.120 0.009 0.000 0.260 31 V C 1.870 177.985 176.094 0.035 0.000 1.098 31 V CA 1.325 63.508 62.300 -0.195 0.000 1.121 31 V CB -1.247 30.210 31.823 -0.609 0.000 0.714 31 V HN 0.019 nan 8.190 nan 0.000 0.487 32 R N 1.278 121.835 120.500 0.096 0.000 2.323 32 R HA 0.420 4.765 4.340 0.009 0.000 0.198 32 R C 1.051 177.542 176.300 0.318 0.000 0.988 32 R CA 0.551 56.818 56.100 0.278 0.000 1.041 32 R CB -0.180 30.242 30.300 0.203 0.000 0.926 32 R HN 0.612 nan 8.270 nan 0.000 0.476 33 A N 0.513 123.475 122.820 0.236 0.000 2.366 33 A HA 0.203 4.529 4.320 0.009 0.000 0.272 33 A C -0.222 177.568 177.584 0.344 0.000 1.135 33 A CA -0.255 51.934 52.037 0.254 0.000 0.804 33 A CB 0.082 19.187 19.000 0.176 0.000 1.064 33 A HN 0.184 nan 8.150 nan 0.000 0.499 34 F N 1.443 121.382 119.950 -0.018 0.000 2.663 34 F HA 0.166 4.698 4.527 0.009 0.000 0.299 34 F C 1.694 177.505 175.800 0.018 0.000 1.143 34 F CA -0.172 57.821 58.000 -0.012 0.000 1.387 34 F CB 0.171 39.149 39.000 -0.037 0.000 1.019 34 F HN 0.617 nan 8.300 nan 0.000 0.523 35 K N -0.364 120.146 120.400 0.184 0.000 2.281 35 K HA -0.122 4.204 4.320 0.009 0.000 0.203 35 K C 1.932 178.591 176.600 0.098 0.000 1.046 35 K CA 1.476 57.845 56.287 0.137 0.000 0.938 35 K CB -0.138 32.434 32.500 0.120 0.000 0.737 35 K HN 0.380 nan 8.250 nan 0.000 0.458 36 S N -1.161 114.577 115.700 0.062 0.000 2.526 36 S HA 0.052 4.527 4.470 0.009 0.000 0.220 36 S C 1.444 176.069 174.600 0.041 0.000 1.017 36 S CA -0.302 57.929 58.200 0.052 0.000 0.930 36 S CB 0.619 63.844 63.200 0.042 0.000 0.856 36 S HN 0.006 nan 8.310 nan 0.000 0.497 37 V N 1.893 121.799 119.914 -0.014 0.000 3.621 37 V HA 0.493 4.619 4.120 0.009 0.000 0.285 37 V C 0.837 176.964 176.094 0.055 0.000 1.346 37 V CA 0.808 63.085 62.300 -0.038 0.000 1.104 37 V CB -0.437 31.165 31.823 -0.368 0.000 0.913 37 V HN 0.906 nan 8.190 nan 0.000 0.432 38 G N -0.171 108.691 108.800 0.103 0.000 3.137 38 G HA2 0.407 4.373 3.960 0.009 0.000 0.686 38 G HA3 0.407 4.373 3.960 0.009 0.000 0.686 38 G C 0.401 175.425 174.900 0.206 0.000 0.988 38 G CA -0.192 44.990 45.100 0.136 0.000 0.789 38 G HN 1.864 nan 8.290 nan 0.000 0.544 39 G N 1.255 110.168 108.800 0.188 0.000 2.526 39 G HA2 0.354 4.319 3.960 0.009 0.000 0.250 39 G HA3 0.354 4.319 3.960 0.009 0.000 0.250 39 G C -0.341 174.651 174.900 0.154 0.000 1.289 39 G CA 0.462 45.675 45.100 0.187 0.000 0.947 39 G HN 1.461 nan 8.290 nan 0.000 0.517 40 Q N 0.119 119.921 119.800 0.003 0.000 2.378 40 Q HA 0.650 4.995 4.340 0.009 0.000 0.276 40 Q C -2.494 173.003 176.000 -0.838 0.000 1.083 40 Q CA -1.636 53.964 55.803 -0.337 0.000 0.856 40 Q CB 2.071 30.650 28.738 -0.265 0.000 1.383 40 Q HN 0.462 nan 8.270 nan 0.000 0.458 41 P HA 0.129 nan 4.420 nan 0.000 0.276 41 P C -0.933 175.900 177.300 -0.779 0.000 1.244 41 P CA -0.294 61.853 63.100 -1.587 0.000 0.801 41 P CB 0.605 31.723 31.700 -0.970 0.000 1.006 42 I N 2.030 122.300 120.570 -0.500 0.000 2.342 42 I HA 0.124 4.300 4.170 0.009 0.000 0.291 42 I C 0.007 176.154 176.117 0.050 0.000 1.010 42 I CA -0.477 60.780 61.300 -0.072 0.000 1.308 42 I CB 0.983 39.051 38.000 0.113 0.000 1.400 42 I HN 0.029 nan 8.210 nan 0.000 0.488 43 V N 7.442 127.412 119.914 0.094 0.000 2.408 43 V HA 0.193 4.319 4.120 0.009 0.000 0.267 43 V C 0.347 176.618 176.094 0.295 0.000 1.047 43 V CA -0.422 61.970 62.300 0.153 0.000 0.937 43 V CB 0.473 32.364 31.823 0.113 0.000 0.999 43 V HN 0.301 nan 8.190 nan 0.000 0.472 44 F N 3.210 123.150 119.950 -0.017 0.000 2.440 44 F HA 0.225 4.758 4.527 0.009 0.000 0.323 44 F C 1.131 176.950 175.800 0.032 0.000 1.192 44 F CA -0.510 57.484 58.000 -0.009 0.000 1.252 44 F CB 0.677 39.651 39.000 -0.043 0.000 1.214 44 F HN 0.630 nan 8.300 nan 0.000 0.578 45 D N -0.900 119.602 120.400 0.171 0.000 2.602 45 D HA 0.165 4.810 4.640 0.009 0.000 0.284 45 D C -0.316 176.046 176.300 0.104 0.000 1.065 45 D CA 0.235 54.303 54.000 0.113 0.000 0.923 45 D CB 0.726 41.567 40.800 0.069 0.000 1.373 45 D HN 0.541 nan 8.370 nan 0.000 0.492 46 R N -0.695 119.882 120.500 0.129 0.000 2.712 46 R HA 0.588 4.934 4.340 0.009 0.000 0.272 46 R C -1.675 174.770 176.300 0.242 0.000 1.032 46 R CA -0.986 55.194 56.100 0.134 0.000 0.874 46 R CB 1.336 31.650 30.300 0.024 0.000 1.256 46 R HN -0.047 nan 8.270 nan 0.000 0.468 47 V N -2.063 117.963 119.914 0.187 0.000 3.049 47 V HA 0.854 4.980 4.120 0.009 0.000 0.309 47 V C -1.018 175.229 176.094 0.256 0.000 1.148 47 V CA -0.868 61.477 62.300 0.076 0.000 0.990 47 V CB 2.124 33.632 31.823 -0.526 0.000 1.039 47 V HN 1.009 nan 8.190 nan 0.000 0.430 48 K N 1.781 122.404 120.400 0.371 0.000 2.569 48 K HA 0.446 4.772 4.320 0.009 0.000 0.259 48 K C -0.623 176.172 176.600 0.325 0.000 0.932 48 K CA -0.156 56.361 56.287 0.384 0.000 0.833 48 K CB 1.853 34.616 32.500 0.438 0.000 1.340 48 K HN 0.986 nan 8.250 nan 0.000 0.429 49 D N 1.127 121.662 120.400 0.225 0.000 3.740 49 D HA -0.308 4.337 4.640 0.009 0.000 0.147 49 D C 0.559 176.823 176.300 -0.060 0.000 0.885 49 D CA 2.312 56.359 54.000 0.078 0.000 1.051 49 D CB -1.034 39.803 40.800 0.062 0.000 0.480 49 D HN 0.661 nan 8.370 nan 0.000 0.469 50 A N -0.115 122.431 122.820 -0.457 0.000 2.307 50 A HA 0.308 4.634 4.320 0.009 0.000 0.218 50 A C -0.151 176.888 177.584 -0.908 0.000 1.228 50 A CA 0.347 51.857 52.037 -0.880 0.000 0.857 50 A CB -0.184 17.941 19.000 -1.459 0.000 0.897 50 A HN 0.341 nan 8.150 nan 0.000 0.495 51 Y N -1.575 118.590 120.300 -0.226 0.000 2.621 51 Y HA 0.723 5.278 4.550 0.009 0.000 0.334 51 Y C 0.314 175.839 175.900 -0.625 0.000 1.074 51 Y CA -1.067 56.731 58.100 -0.504 0.000 1.149 51 Y CB 1.563 39.534 38.460 -0.814 0.000 1.302 51 Y HN 0.127 nan 8.280 nan 0.000 0.501 52 A N 0.780 123.172 122.820 -0.713 0.000 2.520 52 A HA 0.683 5.008 4.320 0.009 0.000 0.298 52 A C -2.054 175.020 177.584 -0.851 0.000 1.051 52 A CA -0.725 50.878 52.037 -0.724 0.000 0.690 52 A CB 1.229 19.776 19.000 -0.754 0.000 1.281 52 A HN 0.694 nan 8.150 nan 0.000 0.402 53 W N 1.959 123.048 121.300 -0.352 0.000 2.702 53 W HA 0.404 5.070 4.660 0.009 0.000 0.331 53 W C -0.691 175.663 176.519 -0.275 0.000 1.049 53 W CA -0.475 56.725 57.345 -0.242 0.000 1.230 53 W CB 2.170 31.522 29.460 -0.180 0.000 1.408 53 W HN 1.007 nan 8.180 nan 0.000 0.492 54 D N -0.452 119.978 120.400 0.051 0.000 2.506 54 D HA 0.091 4.736 4.640 0.009 0.000 0.272 54 D C 0.675 177.017 176.300 0.070 0.000 1.214 54 D CA -0.687 53.347 54.000 0.057 0.000 1.067 54 D CB 0.466 41.363 40.800 0.162 0.000 1.117 54 D HN 0.067 nan 8.370 nan 0.000 0.578 55 V N -0.437 119.518 119.914 0.068 0.000 2.970 55 V HA -0.127 3.998 4.120 0.009 0.000 0.260 55 V C 0.450 176.548 176.094 0.007 0.000 1.100 55 V CA 1.683 64.009 62.300 0.042 0.000 1.122 55 V CB -0.686 31.170 31.823 0.055 0.000 0.721 55 V HN 0.441 nan 8.190 nan 0.000 0.483 56 D N -0.323 120.068 120.400 -0.015 0.000 2.340 56 D HA 0.331 4.977 4.640 0.009 0.000 0.217 56 D C 1.498 177.754 176.300 -0.073 0.000 1.081 56 D CA 0.860 54.824 54.000 -0.060 0.000 0.842 56 D CB 0.541 41.273 40.800 -0.114 0.000 0.934 56 D HN 0.467 nan 8.370 nan 0.000 0.511 57 G N 0.598 109.378 108.800 -0.034 0.000 2.199 57 G HA2 -0.318 3.648 3.960 0.009 0.000 0.254 57 G HA3 -0.318 3.648 3.960 0.009 0.000 0.254 57 G C 0.090 174.967 174.900 -0.038 0.000 0.982 57 G CA -0.357 44.732 45.100 -0.018 0.000 0.632 57 G HN 0.376 nan 8.290 nan 0.000 0.529 58 N N 0.632 119.245 118.700 -0.144 0.000 2.492 58 N HA 0.430 5.176 4.740 0.009 0.000 0.260 58 N C 0.366 175.620 175.510 -0.427 0.000 1.215 58 N CA -0.053 52.807 53.050 -0.317 0.000 0.923 58 N CB 0.508 38.721 38.487 -0.456 0.000 1.092 58 N HN 0.269 nan 8.380 nan 0.000 0.448 59 R N 2.430 122.614 120.500 -0.526 0.000 2.460 59 R HA 0.351 4.697 4.340 0.009 0.000 0.303 59 R C -1.571 174.273 176.300 -0.759 0.000 0.968 59 R CA -0.351 55.346 56.100 -0.673 0.000 0.889 59 R CB 0.523 30.555 30.300 -0.446 0.000 1.123 59 R HN 0.593 nan 8.270 nan 0.000 0.455 60 Y N 2.873 122.929 120.300 -0.406 0.000 2.545 60 Y HA 0.467 5.023 4.550 0.009 0.000 0.348 60 Y C 0.342 176.163 175.900 -0.133 0.000 1.002 60 Y CA -0.925 57.068 58.100 -0.178 0.000 1.039 60 Y CB 1.927 40.324 38.460 -0.105 0.000 1.271 60 Y HN 0.322 nan 8.280 nan 0.000 0.467 61 I N 2.441 123.093 120.570 0.136 0.000 2.342 61 I HA 0.140 4.315 4.170 0.009 0.000 0.291 61 I C -0.460 175.610 176.117 -0.078 0.000 1.010 61 I CA -0.332 60.942 61.300 -0.043 0.000 1.308 61 I CB 0.728 38.730 38.000 0.004 0.000 1.400 61 I HN 0.549 nan 8.210 nan 0.000 0.488 62 D N 5.521 125.787 120.400 -0.222 0.000 2.277 62 D HA 0.149 4.795 4.640 0.009 0.000 0.249 62 D C -0.276 175.904 176.300 -0.199 0.000 1.134 62 D CA 0.120 54.103 54.000 -0.029 0.000 0.863 62 D CB 0.918 41.803 40.800 0.142 0.000 1.143 62 D HN 0.331 nan 8.370 nan 0.000 0.458 63 Y N 1.912 122.378 120.300 0.278 0.000 2.527 63 Y HA 0.133 4.689 4.550 0.009 0.000 0.247 63 Y C 1.653 177.610 175.900 0.096 0.000 1.138 63 Y CA -0.131 58.088 58.100 0.198 0.000 1.228 63 Y CB 0.789 39.355 38.460 0.177 0.000 1.252 63 Y HN 0.275 nan 8.280 nan 0.000 0.531 64 V N -1.123 118.895 119.914 0.173 0.000 2.949 64 V HA 0.146 4.271 4.120 0.009 0.000 0.245 64 V C 1.693 177.878 176.094 0.152 0.000 1.086 64 V CA 1.085 63.380 62.300 -0.009 0.000 1.097 64 V CB -0.509 31.126 31.823 -0.314 0.000 0.762 64 V HN 0.487 nan 8.190 nan 0.000 0.470 65 G N 1.088 109.983 108.800 0.158 0.000 2.390 65 G HA2 -0.381 3.585 3.960 0.009 0.000 0.299 65 G HA3 -0.381 3.585 3.960 0.009 0.000 0.299 65 G C 0.611 175.533 174.900 0.038 0.000 1.002 65 G CA 1.349 46.472 45.100 0.039 0.000 0.979 65 G HN 0.880 nan 8.290 nan 0.000 0.513 66 T N -2.293 112.340 114.554 0.132 0.000 4.146 66 T HA -0.296 4.059 4.350 0.009 0.000 0.336 66 T C 1.083 175.942 174.700 0.265 0.000 0.762 66 T CA 2.036 64.242 62.100 0.178 0.000 1.914 66 T CB -1.812 67.215 68.868 0.265 0.000 1.897 66 T HN 2.103 nan 8.240 nan 0.000 0.862 67 W N -2.859 118.527 121.300 0.144 0.000 3.653 67 W HA -0.121 4.544 4.660 0.009 0.000 0.339 67 W C 1.311 177.671 176.519 -0.264 0.000 1.296 67 W CA 0.856 58.273 57.345 0.120 0.000 0.693 67 W CB -1.965 27.573 29.460 0.130 0.000 2.388 67 W HN 1.332 nan 8.180 nan 0.000 1.300 68 G N -4.050 104.482 108.800 -0.445 0.000 2.909 68 G HA2 -0.241 3.725 3.960 0.009 0.000 0.198 68 G HA3 -0.241 3.725 3.960 0.009 0.000 0.198 68 G C -0.599 174.129 174.900 -0.287 0.000 1.124 68 G CA -0.010 44.674 45.100 -0.693 0.000 0.796 68 G HN 0.167 nan 8.290 nan 0.000 0.489 69 P HA 0.131 nan 4.420 nan 0.000 0.218 69 P C 1.530 178.796 177.300 -0.058 0.000 1.148 69 P CA 2.123 65.198 63.100 -0.043 0.000 0.822 69 P CB -0.084 31.628 31.700 0.020 0.000 0.784 70 A N -0.919 121.843 122.820 -0.096 0.000 2.426 70 A HA 0.052 4.378 4.320 0.009 0.000 0.247 70 A C 1.633 179.149 177.584 -0.113 0.000 1.389 70 A CA -0.095 51.855 52.037 -0.145 0.000 1.129 70 A CB -1.902 16.854 19.000 -0.407 0.000 0.928 70 A HN 0.190 nan 8.150 nan 0.000 0.557 71 I N -1.421 119.112 120.570 -0.061 0.000 2.361 71 I HA -0.255 3.921 4.170 0.009 0.000 0.251 71 I C 1.605 177.719 176.117 -0.005 0.000 1.133 71 I CA 1.456 62.747 61.300 -0.014 0.000 1.413 71 I CB 0.095 38.106 38.000 0.019 0.000 1.073 71 I HN 0.471 nan 8.210 nan 0.000 0.424 72 C N 1.829 121.114 119.300 -0.026 0.000 2.618 72 C HA 0.423 4.889 4.460 0.009 0.000 0.264 72 C C 1.058 176.105 174.990 0.096 0.000 1.334 72 C CA 0.482 59.488 59.018 -0.020 0.000 1.731 72 C CB -1.752 25.889 27.740 -0.165 0.000 1.852 72 C HN 0.783 nan 8.230 nan 0.000 0.566 73 G N -0.377 108.447 108.800 0.040 0.000 2.674 73 G HA2 -0.054 3.912 3.960 0.009 0.000 0.686 73 G HA3 -0.054 3.912 3.960 0.009 0.000 0.686 73 G C -0.869 174.067 174.900 0.061 0.000 1.195 73 G CA -0.944 44.179 45.100 0.037 0.000 0.776 73 G HN 0.560 nan 8.290 nan 0.000 0.654 74 H N 0.434 119.558 119.070 0.090 0.000 2.836 74 H HA 0.424 4.986 4.556 0.009 0.000 0.368 74 H C 1.535 176.931 175.328 0.113 0.000 1.164 74 H CA 1.207 57.318 56.048 0.104 0.000 1.425 74 H CB 0.854 30.682 29.762 0.110 0.000 1.414 74 H HN 2.073 nan 8.280 nan 0.000 0.614 75 A N 1.744 124.718 122.820 0.257 0.000 2.409 75 A HA -0.271 4.054 4.320 0.009 0.000 0.290 75 A C 0.289 177.951 177.584 0.130 0.000 1.440 75 A CA 0.753 52.888 52.037 0.164 0.000 0.775 75 A CB -2.071 17.007 19.000 0.131 0.000 1.069 75 A HN 0.788 nan 8.150 nan 0.000 0.389 76 H N 1.421 120.532 119.070 0.068 0.000 3.091 76 H HA 0.102 4.664 4.556 0.009 0.000 0.289 76 H C -0.681 174.664 175.328 0.028 0.000 0.995 76 H CA -0.476 55.596 56.048 0.040 0.000 1.461 76 H CB 0.917 30.691 29.762 0.020 0.000 1.510 76 H HN 0.356 nan 8.280 nan 0.000 0.546 77 P HA -0.215 nan 4.420 nan 0.000 0.217 77 P C 1.126 178.459 177.300 0.054 0.000 1.151 77 P CA 1.350 64.418 63.100 -0.055 0.000 0.849 77 P CB 0.360 31.981 31.700 -0.132 0.000 0.787 78 E N -0.701 119.617 120.200 0.196 0.000 2.208 78 E HA -0.064 4.292 4.350 0.009 0.000 0.193 78 E C 1.995 178.684 176.600 0.148 0.000 0.988 78 E CA 0.504 57.025 56.400 0.201 0.000 0.828 78 E CB -0.070 29.793 29.700 0.271 0.000 0.763 78 E HN 0.060 nan 8.360 nan 0.000 0.478 79 V N 1.517 121.546 119.914 0.191 0.000 2.379 79 V HA -0.179 3.947 4.120 0.009 0.000 0.243 79 V C 2.317 178.449 176.094 0.063 0.000 1.035 79 V CA 1.454 63.806 62.300 0.086 0.000 1.035 79 V CB -0.407 31.459 31.823 0.072 0.000 0.673 79 V HN 0.418 nan 8.190 nan 0.000 0.457 80 I N 0.537 121.151 120.570 0.074 0.000 2.493 80 I HA -0.188 3.988 4.170 0.009 0.000 0.254 80 I C 2.311 178.446 176.117 0.030 0.000 1.160 80 I CA 2.008 63.335 61.300 0.046 0.000 1.445 80 I CB -0.569 37.458 38.000 0.045 0.000 1.086 80 I HN 0.557 nan 8.210 nan 0.000 0.433 81 E N 2.458 122.678 120.200 0.032 0.000 2.158 81 E HA -0.064 4.291 4.350 0.009 0.000 0.191 81 E C 2.246 178.856 176.600 0.017 0.000 0.982 81 E CA 0.969 57.381 56.400 0.021 0.000 0.823 81 E CB -0.361 29.350 29.700 0.018 0.000 0.766 81 E HN 0.523 nan 8.360 nan 0.000 0.468 82 A N 1.888 124.720 122.820 0.020 0.000 1.933 82 A HA -0.077 4.248 4.320 0.009 0.000 0.218 82 A C 2.276 179.861 177.584 0.002 0.000 1.175 82 A CA 1.032 53.075 52.037 0.010 0.000 0.628 82 A CB -0.620 18.383 19.000 0.006 0.000 0.814 82 A HN 0.251 nan 8.150 nan 0.000 0.444 83 L N -1.147 120.078 121.223 0.003 0.000 2.240 83 L HA -0.099 4.247 4.340 0.009 0.000 0.211 83 L C 2.506 179.376 176.870 0.000 0.000 1.106 83 L CA 1.076 55.914 54.840 -0.004 0.000 0.793 83 L CB -0.305 41.754 42.059 -0.001 0.000 0.927 83 L HN 0.337 nan 8.230 nan 0.000 0.446 84 K N -0.278 120.125 120.400 0.006 0.000 2.025 84 K HA -0.116 4.210 4.320 0.009 0.000 0.207 84 K C 2.063 178.668 176.600 0.007 0.000 1.049 84 K CA 1.122 57.413 56.287 0.007 0.000 0.933 84 K CB -0.099 32.405 32.500 0.008 0.000 0.714 84 K HN 0.078 nan 8.250 nan 0.000 0.438 85 V N 1.308 121.227 119.914 0.008 0.000 2.358 85 V HA -0.242 3.884 4.120 0.009 0.000 0.246 85 V C 2.323 178.425 176.094 0.013 0.000 1.047 85 V CA 1.940 64.247 62.300 0.011 0.000 1.035 85 V CB -0.626 31.204 31.823 0.011 0.000 0.658 85 V HN 0.351 nan 8.190 nan 0.000 0.452 86 A N 1.345 124.168 122.820 0.006 0.000 1.873 86 A HA -0.320 4.006 4.320 0.009 0.000 0.218 86 A C 2.287 179.874 177.584 0.006 0.000 1.193 86 A CA 2.751 54.789 52.037 0.002 0.000 0.629 86 A CB -0.668 18.320 19.000 -0.021 0.000 0.826 86 A HN 0.683 nan 8.150 nan 0.000 0.447 87 M N -1.624 117.975 119.600 -0.001 0.000 2.435 87 M HA -0.115 4.371 4.480 0.009 0.000 0.262 87 M C 1.426 177.740 176.300 0.023 0.000 1.065 87 M CA 2.289 57.590 55.300 0.002 0.000 1.076 87 M CB -0.625 31.974 32.600 -0.002 0.000 1.403 87 M HN 0.297 nan 8.290 nan 0.000 0.454 88 E N 1.663 121.879 120.200 0.027 0.000 2.160 88 E HA -0.123 4.233 4.350 0.009 0.000 0.195 88 E C 1.417 178.049 176.600 0.054 0.000 0.991 88 E CA 1.399 57.819 56.400 0.033 0.000 0.810 88 E CB 0.002 29.718 29.700 0.028 0.000 0.742 88 E HN 0.568 nan 8.360 nan 0.000 0.466 89 K N -0.875 119.571 120.400 0.076 0.000 2.444 89 K HA 0.240 4.565 4.320 0.009 0.000 0.193 89 K C -0.194 176.538 176.600 0.219 0.000 1.024 89 K CA 0.380 56.746 56.287 0.132 0.000 1.077 89 K CB 1.045 33.642 32.500 0.163 0.000 0.833 89 K HN 0.199 nan 8.250 nan 0.000 0.517 90 G N -0.067 108.820 108.800 0.146 0.000 2.674 90 G HA2 -0.197 3.768 3.960 0.009 0.000 0.686 90 G HA3 -0.197 3.768 3.960 0.009 0.000 0.686 90 G C 0.364 175.266 174.900 0.005 0.000 1.195 90 G CA -0.324 44.870 45.100 0.157 0.000 0.776 90 G HN 0.081 nan 8.290 nan 0.000 0.654 91 T N -2.521 112.006 114.554 -0.044 0.000 3.037 91 T HA 0.609 4.965 4.350 0.009 0.000 0.251 91 T C 1.031 175.591 174.700 -0.233 0.000 1.079 91 T CA 1.261 63.282 62.100 -0.132 0.000 1.067 91 T CB 0.528 69.357 68.868 -0.064 0.000 0.948 91 T HN 1.692 nan 8.240 nan 0.000 0.496 92 S N -0.779 114.805 115.700 -0.193 0.000 2.536 92 S HA 0.643 5.119 4.470 0.009 0.000 0.271 92 S C -1.017 173.600 174.600 0.028 0.000 1.134 92 S CA -0.757 57.335 58.200 -0.181 0.000 0.897 92 S CB 1.006 64.176 63.200 -0.050 0.000 1.094 92 S HN 0.076 nan 8.310 nan 0.000 0.473 93 F N 1.931 121.885 119.950 0.006 0.000 2.557 93 F HA 0.410 4.942 4.527 0.008 0.000 0.278 93 F C 2.160 177.967 175.800 0.013 0.000 1.051 93 F CA 0.473 58.477 58.000 0.008 0.000 1.357 93 F CB -0.708 38.295 39.000 0.006 0.000 1.104 93 F HN 0.903 nan 8.300 nan 0.000 0.654 94 G N 0.667 109.592 108.800 0.208 0.000 2.143 94 G HA2 0.064 4.030 3.960 0.009 0.000 0.249 94 G HA3 0.064 4.030 3.960 0.009 0.000 0.249 94 G C 0.153 175.126 174.900 0.122 0.000 0.981 94 G CA 0.287 45.464 45.100 0.128 0.000 0.665 94 G HN 0.819 nan 8.290 nan 0.000 0.528 95 A N -0.963 121.956 122.820 0.164 0.000 2.593 95 A HA 0.906 5.232 4.320 0.009 0.000 0.290 95 A C -2.666 175.012 177.584 0.156 0.000 1.126 95 A CA -0.904 51.205 52.037 0.120 0.000 0.695 95 A CB 0.794 19.837 19.000 0.072 0.000 1.290 95 A HN 0.155 nan 8.150 nan 0.000 0.414 96 P HA 0.402 nan 4.420 nan 0.000 0.269 96 P C -0.485 176.912 177.300 0.161 0.000 1.217 96 P CA 0.010 63.180 63.100 0.116 0.000 0.783 96 P CB 0.224 31.968 31.700 0.075 0.000 0.898 97 C N -0.525 118.873 119.300 0.164 0.000 2.880 97 C HA 0.775 5.240 4.460 0.009 0.000 0.320 97 C C 1.538 176.596 174.990 0.114 0.000 1.176 97 C CA -0.086 59.051 59.018 0.198 0.000 1.390 97 C CB 0.878 28.830 27.740 0.353 0.000 1.846 97 C HN 0.699 nan 8.230 nan 0.000 0.478 98 A N 2.040 124.917 122.820 0.094 0.000 1.958 98 A HA -0.114 4.212 4.320 0.009 0.000 0.221 98 A C 1.913 179.526 177.584 0.047 0.000 1.178 98 A CA 2.218 54.293 52.037 0.063 0.000 0.642 98 A CB -0.711 18.320 19.000 0.053 0.000 0.816 98 A HN 1.017 nan 8.150 nan 0.000 0.453 99 L N -1.079 120.166 121.223 0.037 0.000 2.127 99 L HA -0.234 4.112 4.340 0.009 0.000 0.211 99 L C 2.508 179.360 176.870 -0.030 0.000 1.089 99 L CA 1.655 56.490 54.840 -0.008 0.000 0.757 99 L CB -0.625 41.410 42.059 -0.041 0.000 0.899 99 L HN 0.495 nan 8.230 nan 0.000 0.434 100 E N 0.066 120.262 120.200 -0.007 0.000 2.110 100 E HA -0.204 4.152 4.350 0.009 0.000 0.193 100 E C 1.868 178.538 176.600 0.116 0.000 0.988 100 E CA 1.178 57.592 56.400 0.024 0.000 0.804 100 E CB -0.011 29.742 29.700 0.089 0.000 0.745 100 E HN 0.460 nan 8.360 nan 0.000 0.458 101 N N -0.125 118.626 118.700 0.084 0.000 2.188 101 N HA -0.116 4.629 4.740 0.009 0.000 0.184 101 N C 1.737 177.295 175.510 0.079 0.000 1.018 101 N CA 0.732 53.833 53.050 0.085 0.000 0.858 101 N CB -0.172 38.351 38.487 0.059 0.000 0.989 101 N HN -0.018 nan 8.380 nan 0.000 0.426 102 V N 1.018 120.963 119.914 0.053 0.000 2.307 102 V HA -0.117 4.009 4.120 0.009 0.000 0.245 102 V C 2.312 178.442 176.094 0.059 0.000 1.045 102 V CA 1.122 63.448 62.300 0.044 0.000 1.024 102 V CB -0.504 31.331 31.823 0.020 0.000 0.651 102 V HN 0.321 nan 8.190 nan 0.000 0.449 103 L N -0.101 121.146 121.223 0.039 0.000 2.093 103 L HA -0.144 4.201 4.340 0.009 0.000 0.208 103 L C 2.631 179.653 176.870 0.253 0.000 1.085 103 L CA 1.748 56.626 54.840 0.063 0.000 0.755 103 L CB -0.625 41.353 42.059 -0.135 0.000 0.904 103 L HN 0.407 nan 8.230 nan 0.000 0.435 104 A N -0.424 122.595 122.820 0.331 0.000 1.877 104 A HA -0.285 4.041 4.320 0.009 0.000 0.216 104 A C 2.138 179.800 177.584 0.130 0.000 1.186 104 A CA 1.902 54.100 52.037 0.269 0.000 0.620 104 A CB -0.522 18.592 19.000 0.190 0.000 0.822 104 A HN 0.491 nan 8.150 nan 0.000 0.443 105 E N -0.838 119.428 120.200 0.109 0.000 2.077 105 E HA -0.169 4.186 4.350 0.009 0.000 0.193 105 E C 2.111 178.769 176.600 0.096 0.000 0.989 105 E CA 1.345 57.793 56.400 0.081 0.000 0.800 105 E CB -0.183 29.558 29.700 0.069 0.000 0.746 105 E HN 0.666 nan 8.360 nan 0.000 0.452 106 M N -0.173 119.495 119.600 0.114 0.000 2.159 106 M HA -0.179 4.306 4.480 0.009 0.000 0.263 106 M C 2.273 178.665 176.300 0.153 0.000 1.063 106 M CA 1.036 56.420 55.300 0.140 0.000 1.110 106 M CB -0.029 32.647 32.600 0.126 0.000 1.374 106 M HN 0.063 nan 8.290 nan 0.000 0.411 107 V N 0.799 120.802 119.914 0.148 0.000 2.358 107 V HA -0.245 3.881 4.120 0.009 0.000 0.246 107 V C 1.882 178.024 176.094 0.080 0.000 1.047 107 V CA 1.694 64.085 62.300 0.153 0.000 1.035 107 V CB -0.870 31.058 31.823 0.174 0.000 0.658 107 V HN 0.459 nan 8.190 nan 0.000 0.452 108 N N 0.214 118.946 118.700 0.054 0.000 2.120 108 N HA -0.186 4.559 4.740 0.009 0.000 0.188 108 N C 1.756 177.289 175.510 0.040 0.000 1.024 108 N CA 1.655 54.718 53.050 0.021 0.000 0.852 108 N CB -0.561 37.933 38.487 0.013 0.000 1.003 108 N HN 0.515 nan 8.380 nan 0.000 0.424 109 D N 0.367 120.813 120.400 0.077 0.000 2.117 109 D HA -0.089 4.556 4.640 0.009 0.000 0.197 109 D C 1.604 177.985 176.300 0.135 0.000 0.987 109 D CA 1.198 55.263 54.000 0.109 0.000 0.829 109 D CB 0.190 41.077 40.800 0.145 0.000 0.961 109 D HN 0.219 nan 8.370 nan 0.000 0.460 110 A N 0.696 123.591 122.820 0.125 0.000 1.841 110 A HA -0.029 4.297 4.320 0.009 0.000 0.214 110 A C 1.334 178.870 177.584 -0.080 0.000 1.195 110 A CA 0.735 52.779 52.037 0.012 0.000 0.611 110 A CB -0.461 18.403 19.000 -0.226 0.000 0.835 110 A HN 0.122 nan 8.150 nan 0.000 0.443 111 V N 1.318 121.172 119.914 -0.100 0.000 2.385 111 V HA 0.157 4.282 4.120 0.009 0.000 0.269 111 V C -1.602 174.452 176.094 -0.067 0.000 1.043 111 V CA -0.912 61.310 62.300 -0.129 0.000 0.906 111 V CB 0.939 32.671 31.823 -0.151 0.000 0.995 111 V HN 0.254 nan 8.190 nan 0.000 0.467 112 P HA -0.202 nan 4.420 nan 0.000 0.216 112 P C 1.748 179.015 177.300 -0.054 0.000 1.154 112 P CA 1.942 65.019 63.100 -0.038 0.000 0.865 112 P CB 0.163 31.845 31.700 -0.030 0.000 0.789 113 S N -1.843 113.811 115.700 -0.077 0.000 2.496 113 S HA 0.036 4.511 4.470 0.009 0.000 0.224 113 S C 0.900 175.448 174.600 -0.086 0.000 0.996 113 S CA 0.104 58.247 58.200 -0.094 0.000 0.927 113 S CB -0.917 62.203 63.200 -0.133 0.000 0.774 113 S HN 0.021 nan 8.310 nan 0.000 0.524 114 I N 2.278 122.803 120.570 -0.076 0.000 2.379 114 I HA 0.220 4.395 4.170 0.009 0.000 0.290 114 I C 0.829 176.906 176.117 -0.066 0.000 1.063 114 I CA 0.014 61.268 61.300 -0.077 0.000 1.351 114 I CB 0.947 38.901 38.000 -0.076 0.000 1.410 114 I HN 0.299 nan 8.210 nan 0.000 0.505 115 E N 5.145 125.301 120.200 -0.074 0.000 2.434 115 E HA 0.229 4.584 4.350 0.009 0.000 0.207 115 E C 0.059 176.617 176.600 -0.069 0.000 0.929 115 E CA 0.127 56.491 56.400 -0.059 0.000 1.001 115 E CB 1.140 30.807 29.700 -0.055 0.000 1.016 115 E HN 0.585 nan 8.360 nan 0.000 0.502 116 M N 1.361 120.902 119.600 -0.098 0.000 2.433 116 M HA 0.358 4.844 4.480 0.009 0.000 0.290 116 M C -1.955 174.229 176.300 -0.195 0.000 1.173 116 M CA -0.744 54.483 55.300 -0.122 0.000 0.905 116 M CB 2.162 34.700 32.600 -0.104 0.000 1.692 116 M HN -0.212 nan 8.290 nan 0.000 0.462 117 V N 1.879 121.633 119.914 -0.267 0.000 3.001 117 V HA 0.843 4.969 4.120 0.009 0.000 0.314 117 V C -1.168 174.580 176.094 -0.576 0.000 1.099 117 V CA -0.861 61.171 62.300 -0.446 0.000 0.989 117 V CB 1.938 33.422 31.823 -0.566 0.000 1.040 117 V HN 0.915 nan 8.190 nan 0.000 0.434 118 R N 1.310 121.339 120.500 -0.784 0.000 2.510 118 R HA 0.580 4.926 4.340 0.009 0.000 0.294 118 R C -1.777 174.126 176.300 -0.660 0.000 1.056 118 R CA -0.439 55.239 56.100 -0.703 0.000 0.918 118 R CB 0.730 30.579 30.300 -0.752 0.000 1.187 118 R HN 0.495 nan 8.270 nan 0.000 0.437 119 F N 3.127 122.992 119.950 -0.142 0.000 2.429 119 F HA 0.501 5.032 4.527 0.007 0.000 0.348 119 F C 0.670 176.463 175.800 -0.013 0.000 1.109 119 F CA -0.025 57.939 58.000 -0.061 0.000 1.232 119 F CB 1.010 39.986 39.000 -0.041 0.000 1.157 119 F HN 0.241 nan 8.300 nan 0.000 0.564 120 V N 1.758 121.813 119.914 0.235 0.000 3.084 120 V HA 0.297 4.423 4.120 0.009 0.000 0.311 120 V C -0.022 176.158 176.094 0.144 0.000 1.311 120 V CA -0.779 61.626 62.300 0.174 0.000 1.062 120 V CB 2.512 34.463 31.823 0.213 0.000 1.113 120 V HN 0.761 nan 8.190 nan 0.000 0.468 121 N N -0.006 118.756 118.700 0.104 0.000 2.282 121 N HA 0.210 4.956 4.740 0.009 0.000 0.185 121 N C -0.377 175.180 175.510 0.079 0.000 1.099 121 N CA 0.518 53.615 53.050 0.079 0.000 0.878 121 N CB 0.557 39.080 38.487 0.060 0.000 0.993 121 N HN 0.680 nan 8.380 nan 0.000 0.481 122 S N -2.860 112.892 115.700 0.087 0.000 2.636 122 S HA 0.460 4.935 4.470 0.009 0.000 0.268 122 S C 0.839 175.488 174.600 0.081 0.000 1.159 122 S CA -0.590 57.659 58.200 0.083 0.000 0.815 122 S CB 0.835 64.083 63.200 0.080 0.000 1.130 122 S HN -0.021 nan 8.310 nan 0.000 0.471 123 G N 0.612 109.456 108.800 0.073 0.000 2.408 123 G HA2 -0.020 3.946 3.960 0.009 0.000 0.217 123 G HA3 -0.020 3.946 3.960 0.009 0.000 0.217 123 G C 1.054 175.961 174.900 0.012 0.000 1.150 123 G CA 1.457 46.590 45.100 0.055 0.000 0.776 123 G HN 0.775 nan 8.290 nan 0.000 0.542 124 T N 0.757 115.315 114.554 0.007 0.000 2.788 124 T HA -0.065 4.291 4.350 0.009 0.000 0.268 124 T C 2.179 176.846 174.700 -0.056 0.000 1.044 124 T CA 1.479 63.547 62.100 -0.053 0.000 1.139 124 T CB -0.105 68.735 68.868 -0.048 0.000 0.867 124 T HN 0.468 nan 8.240 nan 0.000 0.454 125 E N 0.728 120.922 120.200 -0.011 0.000 2.107 125 E HA 0.033 4.388 4.350 0.009 0.000 0.191 125 E C 2.603 179.192 176.600 -0.019 0.000 0.982 125 E CA 0.765 57.160 56.400 -0.008 0.000 0.809 125 E CB -0.157 29.564 29.700 0.035 0.000 0.756 125 E HN 0.456 nan 8.360 nan 0.000 0.459 126 A N 0.964 123.803 122.820 0.031 0.000 1.858 126 A HA -0.208 4.118 4.320 0.009 0.000 0.216 126 A C 2.436 179.960 177.584 -0.099 0.000 1.190 126 A CA 1.310 53.375 52.037 0.047 0.000 0.617 126 A CB -0.937 18.141 19.000 0.131 0.000 0.827 126 A HN 0.359 nan 8.150 nan 0.000 0.443 127 C N -1.208 118.062 119.300 -0.051 0.000 2.422 127 C HA -0.066 4.399 4.460 0.009 0.000 0.279 127 C C 2.781 177.818 174.990 0.078 0.000 1.305 127 C CA 1.359 60.357 59.018 -0.035 0.000 1.757 127 C CB -1.220 26.447 27.740 -0.123 0.000 1.962 127 C HN 0.755 nan 8.230 nan 0.000 0.499 128 M N 1.194 120.800 119.600 0.010 0.000 2.132 128 M HA -0.061 4.425 4.480 0.009 0.000 0.263 128 M C 2.327 178.539 176.300 -0.146 0.000 1.065 128 M CA 1.979 57.262 55.300 -0.028 0.000 1.122 128 M CB -0.308 32.248 32.600 -0.073 0.000 1.365 128 M HN 0.301 nan 8.290 nan 0.000 0.411 129 A N -0.433 122.219 122.820 -0.281 0.000 1.883 129 A HA -0.164 4.161 4.320 0.009 0.000 0.217 129 A C 2.133 179.419 177.584 -0.497 0.000 1.186 129 A CA 1.946 53.692 52.037 -0.486 0.000 0.624 129 A CB -1.369 17.044 19.000 -0.979 0.000 0.822 129 A HN 0.440 nan 8.150 nan 0.000 0.444 130 V N -0.189 119.434 119.914 -0.485 0.000 2.626 130 V HA -0.135 3.990 4.120 0.009 0.000 0.252 130 V C 2.218 178.248 176.094 -0.108 0.000 1.067 130 V CA 1.619 63.762 62.300 -0.261 0.000 1.081 130 V CB -0.278 31.455 31.823 -0.149 0.000 0.686 130 V HN 0.608 nan 8.190 nan 0.000 0.468 131 L N -0.327 120.852 121.223 -0.073 0.000 2.017 131 L HA -0.186 4.159 4.340 0.009 0.000 0.208 131 L C 2.803 179.614 176.870 -0.099 0.000 1.073 131 L CA 1.947 56.747 54.840 -0.066 0.000 0.745 131 L CB -0.300 41.657 42.059 -0.169 0.000 0.894 131 L HN 0.300 nan 8.230 nan 0.000 0.432 132 R N -0.666 119.766 120.500 -0.114 0.000 2.066 132 R HA -0.196 4.150 4.340 0.009 0.000 0.232 132 R C 2.111 178.384 176.300 -0.044 0.000 1.131 132 R CA 1.304 57.353 56.100 -0.084 0.000 0.955 132 R CB -0.482 29.766 30.300 -0.086 0.000 0.851 132 R HN 0.230 nan 8.270 nan 0.000 0.432 133 L N 0.789 121.982 121.223 -0.049 0.000 2.093 133 L HA -0.100 4.246 4.340 0.009 0.000 0.208 133 L C 2.123 179.022 176.870 0.047 0.000 1.085 133 L CA 1.602 56.449 54.840 0.013 0.000 0.755 133 L CB -0.155 41.913 42.059 0.015 0.000 0.904 133 L HN 0.176 nan 8.230 nan 0.000 0.435 134 M N -1.379 118.229 119.600 0.014 0.000 2.159 134 M HA -0.208 4.278 4.480 0.009 0.000 0.263 134 M C 2.296 178.631 176.300 0.058 0.000 1.063 134 M CA 1.632 56.957 55.300 0.041 0.000 1.110 134 M CB -0.393 32.214 32.600 0.012 0.000 1.374 134 M HN 0.172 nan 8.290 nan 0.000 0.411 135 R N 0.047 120.556 120.500 0.015 0.000 2.093 135 R HA 0.043 4.388 4.340 0.009 0.000 0.224 135 R C 2.382 178.693 176.300 0.018 0.000 1.101 135 R CA 1.289 57.390 56.100 0.001 0.000 0.979 135 R CB -0.447 29.831 30.300 -0.036 0.000 0.877 135 R HN 0.354 nan 8.270 nan 0.000 0.441 136 A N 0.403 123.245 122.820 0.037 0.000 1.930 136 A HA -0.193 4.133 4.320 0.009 0.000 0.217 136 A C 1.925 179.549 177.584 0.068 0.000 1.175 136 A CA 0.991 53.054 52.037 0.044 0.000 0.627 136 A CB -0.529 18.504 19.000 0.054 0.000 0.815 136 A HN 0.423 nan 8.150 nan 0.000 0.443 137 Y N 1.221 121.517 120.300 -0.007 0.000 2.337 137 Y HA -0.106 4.449 4.550 0.008 0.000 0.293 137 Y C 2.692 178.590 175.900 -0.002 0.000 1.123 137 Y CA 2.116 60.215 58.100 -0.002 0.000 1.201 137 Y CB -0.065 38.396 38.460 0.001 0.000 1.011 137 Y HN 0.411 nan 8.280 nan 0.000 0.545 138 T N -4.218 110.346 114.554 0.017 0.000 3.044 138 T HA 0.268 4.624 4.350 0.009 0.000 0.255 138 T C 1.707 176.363 174.700 -0.072 0.000 1.073 138 T CA 0.607 62.678 62.100 -0.048 0.000 1.125 138 T CB -0.247 68.661 68.868 0.067 0.000 0.908 138 T HN 0.561 nan 8.240 nan 0.000 0.480 139 G N 1.735 110.506 108.800 -0.050 0.000 2.143 139 G HA2 -0.223 3.743 3.960 0.009 0.000 0.249 139 G HA3 -0.223 3.743 3.960 0.009 0.000 0.249 139 G C 0.031 174.909 174.900 -0.037 0.000 0.981 139 G CA -0.042 45.028 45.100 -0.049 0.000 0.665 139 G HN 0.729 nan 8.290 nan 0.000 0.528 140 R N -0.456 120.026 120.500 -0.030 0.000 2.664 140 R HA 0.562 4.907 4.340 0.009 0.000 0.286 140 R C -0.040 176.231 176.300 -0.049 0.000 0.967 140 R CA -0.765 55.312 56.100 -0.038 0.000 0.933 140 R CB 1.071 31.350 30.300 -0.034 0.000 1.146 140 R HN 0.000 nan 8.270 nan 0.000 0.468 141 D N 0.978 121.341 120.400 -0.062 0.000 2.338 141 D HA 0.025 4.671 4.640 0.009 0.000 0.208 141 D C -0.153 176.091 176.300 -0.093 0.000 0.997 141 D CA 0.899 54.855 54.000 -0.073 0.000 0.880 141 D CB 0.449 41.208 40.800 -0.069 0.000 0.980 141 D HN 0.227 nan 8.370 nan 0.000 0.509 142 K N 0.557 120.894 120.400 -0.105 0.000 2.154 142 K HA 0.346 4.672 4.320 0.009 0.000 0.264 142 K C -0.221 176.295 176.600 -0.140 0.000 1.008 142 K CA -0.309 55.901 56.287 -0.128 0.000 0.937 142 K CB 1.719 34.130 32.500 -0.148 0.000 1.002 142 K HN -0.123 nan 8.250 nan 0.000 0.469 143 I N 3.018 123.503 120.570 -0.142 0.000 2.686 143 I HA 0.343 4.518 4.170 0.009 0.000 0.295 143 I C -0.669 175.364 176.117 -0.142 0.000 1.114 143 I CA -0.754 60.470 61.300 -0.126 0.000 1.038 143 I CB 1.992 39.931 38.000 -0.101 0.000 1.238 143 I HN 0.550 nan 8.210 nan 0.000 0.420 144 I N 6.301 126.775 120.570 -0.160 0.000 2.339 144 I HA 0.305 4.480 4.170 0.009 0.000 0.290 144 I C -0.237 175.748 176.117 -0.221 0.000 0.994 144 I CA -0.537 60.631 61.300 -0.221 0.000 1.191 144 I CB 1.230 39.059 38.000 -0.286 0.000 1.343 144 I HN 0.470 nan 8.210 nan 0.000 0.458 145 K N 5.582 125.861 120.400 -0.202 0.000 2.426 145 K HA 0.632 4.958 4.320 0.009 0.000 0.251 145 K C -1.372 175.125 176.600 -0.173 0.000 0.941 145 K CA -0.709 55.529 56.287 -0.081 0.000 0.808 145 K CB 1.737 34.341 32.500 0.172 0.000 1.265 145 K HN 0.147 nan 8.250 nan 0.000 0.432 146 F N 1.073 121.160 119.950 0.228 0.000 2.371 146 F HA 0.201 4.733 4.527 0.009 0.000 0.329 146 F C 0.929 176.817 175.800 0.146 0.000 1.107 146 F CA -0.489 57.642 58.000 0.219 0.000 1.137 146 F CB 1.115 40.323 39.000 0.346 0.000 1.214 146 F HN 0.635 nan 8.300 nan 0.000 0.536 147 E N 0.936 121.328 120.200 0.319 0.000 2.366 147 E HA 0.310 4.666 4.350 0.009 0.000 0.266 147 E C 0.971 177.588 176.600 0.027 0.000 1.015 147 E CA 0.863 57.356 56.400 0.155 0.000 0.906 147 E CB 0.269 30.102 29.700 0.222 0.000 0.979 147 E HN 0.876 nan 8.360 nan 0.000 0.443 148 G N 3.359 111.972 108.800 -0.311 0.000 2.241 148 G HA2 -0.292 3.674 3.960 0.009 0.000 0.244 148 G HA3 -0.292 3.674 3.960 0.009 0.000 0.244 148 G C 0.356 175.077 174.900 -0.298 0.000 0.998 148 G CA 0.035 44.764 45.100 -0.620 0.000 0.621 148 G HN 0.659 nan 8.290 nan 0.000 0.519 149 C N -0.022 119.204 119.300 -0.123 0.000 2.580 149 C HA 0.676 5.141 4.460 0.009 0.000 0.371 149 C C 0.208 175.064 174.990 -0.223 0.000 1.308 149 C CA -0.075 58.852 59.018 -0.151 0.000 2.428 149 C CB 0.515 28.244 27.740 -0.019 0.000 2.529 149 C HN 0.454 nan 8.230 nan 0.000 0.657 150 Y N 0.128 120.089 120.300 -0.564 0.000 2.442 150 Y HA 0.448 5.004 4.550 0.010 0.000 0.344 150 Y C -0.157 175.280 175.900 -0.771 0.000 0.976 150 Y CA -0.652 57.140 58.100 -0.513 0.000 1.040 150 Y CB 0.822 39.118 38.460 -0.273 0.000 1.228 150 Y HN 0.867 nan 8.280 nan 0.000 0.451 151 H N 3.536 122.076 119.070 -0.884 0.000 2.779 151 H HA 0.542 5.103 4.556 0.009 0.000 0.230 151 H C 0.404 175.202 175.328 -0.884 0.000 1.365 151 H CA -0.184 55.334 56.048 -0.882 0.000 1.086 151 H CB 0.579 29.593 29.762 -1.246 0.000 2.038 151 H HN 1.010 nan 8.280 nan 0.000 0.558 152 G N 1.337 109.467 108.800 -1.117 0.000 2.728 152 G HA2 -0.257 3.708 3.960 0.009 0.000 0.294 152 G HA3 -0.257 3.708 3.960 0.009 0.000 0.294 152 G C 0.079 174.771 174.900 -0.347 0.000 1.342 152 G CA -0.283 44.491 45.100 -0.543 0.000 0.866 152 G HN 0.670 nan 8.290 nan 0.000 0.534 153 H N -0.410 118.645 119.070 -0.025 0.000 2.488 153 H HA 0.631 5.193 4.556 0.009 0.000 0.294 153 H C 0.929 176.311 175.328 0.089 0.000 1.088 153 H CA 0.673 56.775 56.048 0.091 0.000 1.086 153 H CB -0.590 29.253 29.762 0.136 0.000 1.569 153 H HN 1.329 nan 8.280 nan 0.000 0.548 154 A N 1.295 124.067 122.820 -0.080 0.000 2.498 154 A HA -0.034 4.292 4.320 0.009 0.000 0.239 154 A C 0.741 178.309 177.584 -0.026 0.000 1.068 154 A CA 0.100 52.089 52.037 -0.079 0.000 0.766 154 A CB 0.251 19.222 19.000 -0.048 0.000 1.003 154 A HN 0.343 nan 8.150 nan 0.000 0.497 155 D N 1.582 121.952 120.400 -0.051 0.000 2.204 155 D HA -0.246 4.399 4.640 0.009 0.000 0.189 155 D C 1.733 177.982 176.300 -0.085 0.000 1.006 155 D CA 2.333 56.307 54.000 -0.043 0.000 0.855 155 D CB -0.227 40.538 40.800 -0.058 0.000 0.946 155 D HN 0.671 nan 8.370 nan 0.000 0.448 156 M N -0.996 118.471 119.600 -0.222 0.000 2.358 156 M HA -0.129 4.357 4.480 0.009 0.000 0.264 156 M C 1.039 177.187 176.300 -0.253 0.000 1.064 156 M CA 0.788 55.907 55.300 -0.300 0.000 1.093 156 M CB -0.035 32.284 32.600 -0.469 0.000 1.401 156 M HN 0.001 nan 8.290 nan 0.000 0.440 157 F N -0.798 119.135 119.950 -0.029 0.000 2.776 157 F HA 0.076 4.609 4.527 0.009 0.000 0.300 157 F C 0.816 176.630 175.800 0.024 0.000 1.116 157 F CA 0.035 58.034 58.000 -0.002 0.000 1.375 157 F CB -0.177 38.808 39.000 -0.026 0.000 1.109 157 F HN -0.083 nan 8.300 nan 0.000 0.585 158 L N 1.301 122.627 121.223 0.172 0.000 2.672 158 L HA 0.169 4.515 4.340 0.009 0.000 0.238 158 L C -0.275 176.649 176.870 0.089 0.000 1.392 158 L CA -0.281 54.642 54.840 0.138 0.000 1.238 158 L CB -1.236 40.889 42.059 0.111 0.000 1.548 158 L HN -0.243 nan 8.230 nan 0.000 0.423 159 V N 0.478 120.451 119.914 0.097 0.000 2.524 159 V HA 0.311 4.437 4.120 0.009 0.000 0.297 159 V C 0.454 176.580 176.094 0.052 0.000 1.035 159 V CA -1.262 61.074 62.300 0.060 0.000 0.867 159 V CB 1.735 33.587 31.823 0.048 0.000 1.004 159 V HN 0.418 nan 8.190 nan 0.000 0.426 160 K N 2.076 122.490 120.400 0.022 0.000 3.077 160 K HA -0.199 4.127 4.320 0.009 0.000 0.264 160 K C 0.346 176.895 176.600 -0.086 0.000 1.008 160 K CA 0.941 57.216 56.287 -0.019 0.000 0.740 160 K CB -0.991 31.522 32.500 0.022 0.000 1.273 160 K HN 1.098 nan 8.250 nan 0.000 0.477 161 A N -0.189 122.598 122.820 -0.056 0.000 2.371 161 A HA 0.669 4.995 4.320 0.009 0.000 0.257 161 A C 1.300 178.749 177.584 -0.225 0.000 1.089 161 A CA 0.169 52.184 52.037 -0.036 0.000 0.794 161 A CB 0.620 19.701 19.000 0.134 0.000 1.029 161 A HN 0.444 nan 8.150 nan 0.000 0.488 162 G N -0.140 108.523 108.800 -0.228 0.000 3.137 162 G HA2 0.450 4.416 3.960 0.009 0.000 0.163 162 G HA3 0.450 4.416 3.960 0.009 0.000 0.163 162 G C 0.778 175.475 174.900 -0.339 0.000 1.602 162 G CA 0.738 45.617 45.100 -0.368 0.000 1.067 162 G HN 1.958 nan 8.290 nan 0.000 0.568 163 S N -1.871 113.644 115.700 -0.308 0.000 3.416 163 S HA -0.228 4.248 4.470 0.009 0.000 0.627 163 S C 1.921 176.333 174.600 -0.315 0.000 2.746 163 S CA 2.041 60.012 58.200 -0.382 0.000 3.896 163 S CB -1.548 61.150 63.200 -0.836 0.000 0.264 163 S HN 1.921 nan 8.310 nan 0.000 1.229 164 G N 0.148 108.722 108.800 -0.377 0.000 2.479 164 G HA2 -0.009 3.957 3.960 0.009 0.000 0.220 164 G HA3 -0.009 3.957 3.960 0.009 0.000 0.220 164 G C 1.465 176.260 174.900 -0.175 0.000 1.115 164 G CA 1.317 46.276 45.100 -0.235 0.000 0.757 164 G HN 0.807 nan 8.290 nan 0.000 0.560 165 V N 1.181 120.967 119.914 -0.213 0.000 2.358 165 V HA -0.083 4.043 4.120 0.009 0.000 0.246 165 V C 3.226 179.236 176.094 -0.140 0.000 1.047 165 V CA 1.860 64.078 62.300 -0.137 0.000 1.035 165 V CB -0.802 30.953 31.823 -0.112 0.000 0.658 165 V HN 0.462 nan 8.190 nan 0.000 0.452 166 A N 0.204 122.887 122.820 -0.227 0.000 1.835 166 A HA -0.222 4.104 4.320 0.009 0.000 0.215 166 A C 2.420 179.889 177.584 -0.191 0.000 1.199 166 A CA 2.570 54.414 52.037 -0.321 0.000 0.615 166 A CB -1.294 17.334 19.000 -0.620 0.000 0.838 166 A HN 0.459 nan 8.150 nan 0.000 0.444 167 T N 0.637 115.185 114.554 -0.011 0.000 2.649 167 T HA -0.189 4.166 4.350 0.009 0.000 0.268 167 T C 1.575 176.338 174.700 0.105 0.000 1.036 167 T CA 1.866 64.089 62.100 0.206 0.000 1.157 167 T CB -0.461 68.472 68.868 0.109 0.000 0.861 167 T HN 0.337 nan 8.240 nan 0.000 0.445 168 L N 0.373 121.613 121.223 0.027 0.000 2.591 168 L HA 0.274 4.619 4.340 0.009 0.000 0.228 168 L C 1.658 178.543 176.870 0.026 0.000 1.133 168 L CA 0.112 54.969 54.840 0.028 0.000 0.880 168 L CB -0.505 41.559 42.059 0.007 0.000 1.033 168 L HN 0.472 nan 8.230 nan 0.000 0.450 169 G N 0.970 109.779 108.800 0.015 0.000 2.323 169 G HA2 -0.246 3.719 3.960 0.009 0.000 0.292 169 G HA3 -0.246 3.719 3.960 0.009 0.000 0.292 169 G C -0.037 174.868 174.900 0.008 0.000 1.040 169 G CA -0.173 44.936 45.100 0.015 0.000 0.942 169 G HN 0.079 nan 8.290 nan 0.000 0.506 170 L N 0.901 122.120 121.223 -0.007 0.000 2.375 170 L HA 0.551 4.897 4.340 0.009 0.000 0.271 170 L C -0.651 176.219 176.870 0.001 0.000 1.107 170 L CA -2.015 52.823 54.840 -0.003 0.000 0.806 170 L CB 0.657 42.710 42.059 -0.011 0.000 1.146 170 L HN 0.163 nan 8.230 nan 0.000 0.447 171 P HA 0.191 nan 4.420 nan 0.000 0.279 171 P C -0.516 176.792 177.300 0.014 0.000 1.282 171 P CA -0.559 62.549 63.100 0.014 0.000 0.788 171 P CB 0.563 32.272 31.700 0.015 0.000 1.139 172 S N -0.173 115.537 115.700 0.018 0.000 2.562 172 S HA 0.286 4.762 4.470 0.009 0.000 0.281 172 S C 0.628 175.243 174.600 0.025 0.000 1.333 172 S CA 0.351 58.565 58.200 0.024 0.000 1.052 172 S CB -0.305 62.909 63.200 0.024 0.000 0.884 172 S HN 0.666 nan 8.310 nan 0.000 0.506 173 S N 2.042 117.763 115.700 0.036 0.000 4.125 173 S HA -0.125 4.351 4.470 0.009 0.000 0.626 173 S C -2.632 171.988 174.600 0.033 0.000 1.914 173 S CA 0.091 58.313 58.200 0.036 0.000 4.197 173 S CB -2.484 60.731 63.200 0.025 0.000 0.207 173 S HN 0.861 nan 8.310 nan 0.000 0.520 174 P HA 0.255 nan 4.420 nan 0.000 0.297 174 P C 0.039 177.351 177.300 0.019 0.000 1.956 174 P CA 2.382 65.492 63.100 0.018 0.000 1.743 174 P CB -1.139 30.570 31.700 0.016 0.000 0.251 175 G N -1.004 107.805 108.800 0.014 0.000 2.175 175 G HA2 -0.069 3.897 3.960 0.009 0.000 0.244 175 G HA3 -0.069 3.897 3.960 0.009 0.000 0.244 175 G C -0.046 174.860 174.900 0.011 0.000 0.982 175 G CA 0.247 45.355 45.100 0.014 0.000 0.641 175 G HN 1.398 nan 8.290 nan 0.000 0.527 176 V N 0.499 120.418 119.914 0.009 0.000 2.347 176 V HA 0.774 4.900 4.120 0.009 0.000 0.280 176 V C -1.970 174.120 176.094 -0.008 0.000 1.021 176 V CA -2.272 60.028 62.300 -0.000 0.000 0.847 176 V CB 1.327 33.150 31.823 0.000 0.000 0.990 176 V HN 0.055 nan 8.190 nan 0.000 0.444 177 P HA 0.176 nan 4.420 nan 0.000 0.264 177 P C 0.313 177.600 177.300 -0.022 0.000 1.183 177 P CA -0.044 63.046 63.100 -0.016 0.000 0.763 177 P CB 0.565 32.254 31.700 -0.019 0.000 0.807 178 K N 3.080 123.469 120.400 -0.018 0.000 2.113 178 K HA -0.209 4.116 4.320 0.009 0.000 0.208 178 K C 1.719 178.302 176.600 -0.028 0.000 1.047 178 K CA 1.573 57.847 56.287 -0.020 0.000 0.928 178 K CB -0.370 32.120 32.500 -0.016 0.000 0.716 178 K HN 0.388 nan 8.250 nan 0.000 0.446 179 K N -0.010 120.373 120.400 -0.028 0.000 2.074 179 K HA -0.190 4.135 4.320 0.009 0.000 0.209 179 K C 1.824 178.397 176.600 -0.045 0.000 1.048 179 K CA 2.142 58.409 56.287 -0.034 0.000 0.926 179 K CB -0.173 32.309 32.500 -0.030 0.000 0.713 179 K HN 0.446 nan 8.250 nan 0.000 0.444 180 T N -3.391 111.133 114.554 -0.049 0.000 2.939 180 T HA -0.039 4.316 4.350 0.009 0.000 0.254 180 T C 2.048 176.703 174.700 -0.076 0.000 1.041 180 T CA 1.390 63.450 62.100 -0.067 0.000 1.142 180 T CB -0.463 68.363 68.868 -0.070 0.000 0.874 180 T HN 0.092 nan 8.240 nan 0.000 0.452 181 T N 1.339 115.857 114.554 -0.060 0.000 2.962 181 T HA 0.222 4.578 4.350 0.009 0.000 0.270 181 T C 2.040 176.707 174.700 -0.054 0.000 1.088 181 T CA 0.965 63.032 62.100 -0.056 0.000 1.127 181 T CB -0.782 68.066 68.868 -0.033 0.000 0.883 181 T HN 0.567 nan 8.240 nan 0.000 0.493 182 A N 1.280 124.069 122.820 -0.052 0.000 2.172 182 A HA 0.016 4.342 4.320 0.009 0.000 0.216 182 A C 1.979 179.524 177.584 -0.065 0.000 1.154 182 A CA 0.892 52.898 52.037 -0.051 0.000 0.701 182 A CB -0.255 18.719 19.000 -0.044 0.000 0.789 182 A HN 0.442 nan 8.150 nan 0.000 0.465 183 N N 0.171 118.823 118.700 -0.079 0.000 2.322 183 N HA 0.005 4.751 4.740 0.009 0.000 0.194 183 N C -0.541 174.905 175.510 -0.106 0.000 1.126 183 N CA 0.434 53.427 53.050 -0.095 0.000 0.845 183 N CB 0.280 38.706 38.487 -0.103 0.000 0.976 183 N HN 0.273 nan 8.380 nan 0.000 0.475 184 T N 1.740 116.239 114.554 -0.092 0.000 2.753 184 T HA 0.339 4.695 4.350 0.009 0.000 0.297 184 T C -0.111 174.545 174.700 -0.073 0.000 0.981 184 T CA -0.489 61.561 62.100 -0.083 0.000 0.956 184 T CB 1.359 70.193 68.868 -0.058 0.000 0.936 184 T HN -0.157 nan 8.240 nan 0.000 0.463 185 L N 4.466 125.631 121.223 -0.097 0.000 2.295 185 L HA 0.540 4.886 4.340 0.009 0.000 0.285 185 L C 0.962 177.768 176.870 -0.108 0.000 1.035 185 L CA -0.240 54.537 54.840 -0.105 0.000 0.806 185 L CB 1.231 43.201 42.059 -0.149 0.000 1.214 185 L HN 0.784 nan 8.230 nan 0.000 0.426 186 T N -0.834 113.677 114.554 -0.072 0.000 2.940 186 T HA 0.829 5.184 4.350 0.009 0.000 0.288 186 T C -0.145 174.530 174.700 -0.041 0.000 1.033 186 T CA -0.719 61.346 62.100 -0.058 0.000 1.033 186 T CB 2.075 70.950 68.868 0.012 0.000 1.079 186 T HN 0.571 nan 8.240 nan 0.000 0.496 187 T N 0.962 115.508 114.554 -0.013 0.000 2.853 187 T HA 0.602 4.958 4.350 0.009 0.000 0.311 187 T C -3.158 171.745 174.700 0.340 0.000 1.307 187 T CA -1.601 60.569 62.100 0.117 0.000 1.019 187 T CB 1.561 70.476 68.868 0.079 0.000 1.264 187 T HN 0.454 nan 8.240 nan 0.000 0.497 188 P HA 0.220 nan 4.420 nan 0.000 0.271 188 P C -1.151 176.362 177.300 0.355 0.000 1.216 188 P CA -0.256 63.020 63.100 0.294 0.000 0.776 188 P CB 0.051 31.848 31.700 0.162 0.000 0.881 189 Y N 3.344 123.721 120.300 0.129 0.000 2.683 189 Y HA -0.109 4.447 4.550 0.009 0.000 0.340 189 Y C 1.451 177.077 175.900 -0.458 0.000 1.245 189 Y CA 1.383 59.345 58.100 -0.229 0.000 1.485 189 Y CB -0.306 38.035 38.460 -0.198 0.000 1.328 189 Y HN 0.625 nan 8.280 nan 0.000 0.603 190 N N 0.687 118.375 118.700 -1.687 0.000 2.936 190 N HA -0.278 4.468 4.740 0.009 0.000 0.236 190 N C -1.210 173.778 175.510 -0.870 0.000 0.930 190 N CA 1.026 53.004 53.050 -1.787 0.000 0.966 190 N CB -0.817 37.198 38.487 -0.786 0.000 1.090 190 N HN 0.563 nan 8.380 nan 0.000 0.592 191 D N 1.073 121.275 120.400 -0.331 0.000 2.494 191 D HA 0.197 4.842 4.640 0.009 0.000 0.217 191 D C 0.993 177.443 176.300 0.251 0.000 1.153 191 D CA -0.145 53.859 54.000 0.007 0.000 0.954 191 D CB 0.251 41.097 40.800 0.077 0.000 1.034 191 D HN 0.226 nan 8.370 nan 0.000 0.518 192 L N 2.310 123.700 121.223 0.278 0.000 2.083 192 L HA -0.134 4.212 4.340 0.009 0.000 0.209 192 L C 1.955 178.938 176.870 0.189 0.000 1.083 192 L CA 0.965 55.989 54.840 0.307 0.000 0.752 192 L CB 0.127 42.330 42.059 0.240 0.000 0.899 192 L HN 0.357 nan 8.230 nan 0.000 0.433 193 E N -0.032 120.244 120.200 0.128 0.000 2.077 193 E HA -0.223 4.133 4.350 0.009 0.000 0.193 193 E C 2.180 178.844 176.600 0.107 0.000 0.989 193 E CA 1.341 57.798 56.400 0.094 0.000 0.800 193 E CB -0.230 29.506 29.700 0.060 0.000 0.746 193 E HN 0.500 nan 8.360 nan 0.000 0.452 194 A N 1.006 123.900 122.820 0.123 0.000 1.978 194 A HA -0.154 4.172 4.320 0.009 0.000 0.220 194 A C 2.607 180.270 177.584 0.132 0.000 1.170 194 A CA 1.532 53.640 52.037 0.118 0.000 0.636 194 A CB -0.582 18.499 19.000 0.134 0.000 0.810 194 A HN 0.140 nan 8.150 nan 0.000 0.448 195 V N 0.136 120.166 119.914 0.193 0.000 2.270 195 V HA -0.263 3.863 4.120 0.009 0.000 0.245 195 V C 2.379 178.621 176.094 0.247 0.000 1.043 195 V CA 2.277 64.709 62.300 0.220 0.000 1.014 195 V CB -0.744 31.254 31.823 0.290 0.000 0.645 195 V HN 0.553 nan 8.190 nan 0.000 0.447 196 K N 0.660 121.171 120.400 0.184 0.000 2.103 196 K HA -0.157 4.168 4.320 0.009 0.000 0.207 196 K C 2.285 178.964 176.600 0.132 0.000 1.048 196 K CA 1.511 57.885 56.287 0.145 0.000 0.930 196 K CB -0.460 32.093 32.500 0.089 0.000 0.716 196 K HN 0.480 nan 8.250 nan 0.000 0.444 197 A N 1.522 124.403 122.820 0.101 0.000 1.902 197 A HA -0.123 4.202 4.320 0.009 0.000 0.217 197 A C 2.141 179.751 177.584 0.042 0.000 1.181 197 A CA 1.204 53.279 52.037 0.064 0.000 0.623 197 A CB -0.583 18.447 19.000 0.050 0.000 0.818 197 A HN 0.153 nan 8.150 nan 0.000 0.443 198 L N -2.262 118.981 121.223 0.033 0.000 2.056 198 L HA -0.153 4.193 4.340 0.009 0.000 0.207 198 L C 2.480 179.286 176.870 -0.108 0.000 1.078 198 L CA 1.203 56.011 54.840 -0.055 0.000 0.749 198 L CB -0.519 41.476 42.059 -0.108 0.000 0.901 198 L HN 0.379 nan 8.230 nan 0.000 0.433 199 F N 0.276 120.138 119.950 -0.147 0.000 2.051 199 F HA -0.191 4.341 4.527 0.009 0.000 0.296 199 F C 2.393 178.052 175.800 -0.235 0.000 1.122 199 F CA 1.444 59.279 58.000 -0.276 0.000 1.201 199 F CB -0.468 38.231 39.000 -0.502 0.000 0.978 199 F HN -0.037 nan 8.300 nan 0.000 0.472 200 A N -1.051 121.801 122.820 0.054 0.000 2.268 200 A HA -0.005 4.321 4.320 0.009 0.000 0.221 200 A C 1.618 179.213 177.584 0.019 0.000 1.287 200 A CA 0.904 52.966 52.037 0.041 0.000 0.902 200 A CB -0.820 18.220 19.000 0.066 0.000 0.877 200 A HN 0.556 nan 8.150 nan 0.000 0.487 201 E N -0.671 119.524 120.200 -0.008 0.000 2.535 201 E HA 0.079 4.434 4.350 0.009 0.000 0.216 201 E C -0.410 176.166 176.600 -0.040 0.000 0.845 201 E CA -0.104 56.285 56.400 -0.019 0.000 1.306 201 E CB 0.353 30.040 29.700 -0.022 0.000 1.291 201 E HN 0.530 nan 8.360 nan 0.000 0.635 202 N N 2.209 120.868 118.700 -0.068 0.000 2.723 202 N HA 0.247 4.993 4.740 0.009 0.000 0.290 202 N C -2.836 172.626 175.510 -0.081 0.000 1.882 202 N CA -1.093 51.904 53.050 -0.088 0.000 0.851 202 N CB 1.739 40.142 38.487 -0.140 0.000 1.234 202 N HN 0.042 nan 8.380 nan 0.000 0.491 203 P HA 0.060 nan 4.420 nan 0.000 0.264 203 P C 0.975 178.283 177.300 0.013 0.000 1.193 203 P CA 0.750 63.861 63.100 0.018 0.000 0.763 203 P CB 0.504 32.227 31.700 0.038 0.000 0.810 204 G N 2.601 111.427 108.800 0.043 0.000 2.203 204 G HA2 -0.300 3.665 3.960 0.009 0.000 0.263 204 G HA3 -0.300 3.665 3.960 0.009 0.000 0.263 204 G C 0.631 175.523 174.900 -0.012 0.000 1.012 204 G CA 0.303 45.421 45.100 0.030 0.000 0.749 204 G HN 0.610 nan 8.290 nan 0.000 0.512 205 E N -1.126 119.044 120.200 -0.051 0.000 2.453 205 E HA 0.188 4.544 4.350 0.009 0.000 0.211 205 E C 0.739 177.266 176.600 -0.123 0.000 0.897 205 E CA -0.399 55.952 56.400 -0.082 0.000 1.063 205 E CB 0.592 30.236 29.700 -0.094 0.000 1.080 205 E HN 0.447 nan 8.360 nan 0.000 0.512 206 I N 1.938 122.394 120.570 -0.191 0.000 2.379 206 I HA 0.098 4.274 4.170 0.009 0.000 0.290 206 I C 1.256 177.300 176.117 -0.122 0.000 1.063 206 I CA 0.120 61.256 61.300 -0.273 0.000 1.351 206 I CB 0.595 38.177 38.000 -0.697 0.000 1.410 206 I HN 0.003 nan 8.210 nan 0.000 0.505 207 A N 5.523 128.292 122.820 -0.085 0.000 1.897 207 A HA 0.385 4.710 4.320 0.009 0.000 0.215 207 A C 1.140 178.741 177.584 0.028 0.000 1.181 207 A CA 1.301 53.331 52.037 -0.012 0.000 0.620 207 A CB -0.211 18.776 19.000 -0.021 0.000 0.821 207 A HN 0.878 nan 8.150 nan 0.000 0.443 208 G N -3.128 105.668 108.800 -0.007 0.000 2.428 208 G HA2 0.457 4.423 3.960 0.009 0.000 0.304 208 G HA3 0.457 4.423 3.960 0.009 0.000 0.304 208 G C -1.761 173.150 174.900 0.018 0.000 1.303 208 G CA 0.069 45.199 45.100 0.050 0.000 0.825 208 G HN 0.521 nan 8.290 nan 0.000 0.484 209 V N 0.673 120.633 119.914 0.077 0.000 2.540 209 V HA 0.687 4.813 4.120 0.009 0.000 0.302 209 V C -0.397 175.761 176.094 0.106 0.000 1.035 209 V CA -0.654 61.691 62.300 0.074 0.000 0.873 209 V CB 1.543 33.463 31.823 0.160 0.000 0.992 209 V HN 0.767 nan 8.190 nan 0.000 0.428 210 I N 6.679 127.293 120.570 0.075 0.000 2.465 210 I HA 0.790 4.966 4.170 0.009 0.000 0.291 210 I C -1.113 175.121 176.117 0.196 0.000 1.014 210 I CA -0.642 60.684 61.300 0.043 0.000 1.093 210 I CB 1.487 39.365 38.000 -0.203 0.000 1.267 210 I HN 0.762 nan 8.210 nan 0.000 0.431 211 L N 3.400 124.814 121.223 0.318 0.000 2.671 211 L HA 0.615 4.961 4.340 0.009 0.000 0.259 211 L C -1.531 175.520 176.870 0.302 0.000 1.021 211 L CA -0.917 54.218 54.840 0.491 0.000 0.871 211 L CB 1.996 44.390 42.059 0.558 0.000 1.472 211 L HN 0.468 nan 8.230 nan 0.000 0.410 212 E N 2.711 123.060 120.200 0.248 0.000 2.152 212 E HA 0.217 4.573 4.350 0.009 0.000 0.285 212 E C -1.773 174.800 176.600 -0.046 0.000 1.043 212 E CA -1.700 54.724 56.400 0.040 0.000 0.839 212 E CB 1.229 30.904 29.700 -0.042 0.000 1.069 212 E HN 0.490 nan 8.360 nan 0.000 0.399 213 P HA -0.156 nan 4.420 nan 0.000 0.217 213 P C 0.192 177.385 177.300 -0.178 0.000 1.148 213 P CA 1.343 64.171 63.100 -0.454 0.000 0.828 213 P CB 0.552 31.724 31.700 -0.880 0.000 0.783 214 I N -0.366 120.089 120.570 -0.192 0.000 2.500 214 I HA 0.149 4.325 4.170 0.009 0.000 0.286 214 I C -0.190 175.772 176.117 -0.258 0.000 1.063 214 I CA -1.151 60.015 61.300 -0.223 0.000 1.062 214 I CB 3.024 40.874 38.000 -0.249 0.000 1.223 214 I HN -0.381 nan 8.210 nan 0.000 0.435 215 V N 5.410 125.081 119.914 -0.404 0.000 2.740 215 V HA 0.222 4.347 4.120 0.009 0.000 0.303 215 V C 1.125 177.075 176.094 -0.239 0.000 1.054 215 V CA 0.722 62.786 62.300 -0.394 0.000 1.106 215 V CB 1.178 32.620 31.823 -0.635 0.000 0.957 215 V HN 1.044 nan 8.190 nan 0.000 0.486 216 G N 2.206 110.948 108.800 -0.097 0.000 3.040 216 G HA2 0.026 3.992 3.960 0.009 0.000 0.214 216 G HA3 0.026 3.992 3.960 0.009 0.000 0.214 216 G C 0.636 175.549 174.900 0.022 0.000 1.093 216 G CA -0.180 44.936 45.100 0.025 0.000 0.931 216 G HN 0.593 nan 8.290 nan 0.000 0.632 217 N N 1.065 119.751 118.700 -0.023 0.000 2.236 217 N HA 0.035 4.780 4.740 0.009 0.000 0.196 217 N C 1.047 176.541 175.510 -0.025 0.000 1.114 217 N CA 0.762 53.797 53.050 -0.025 0.000 0.859 217 N CB 0.769 39.229 38.487 -0.045 0.000 0.982 217 N HN 0.356 nan 8.380 nan 0.000 0.493 218 S N -1.166 114.551 115.700 0.029 0.000 2.952 218 S HA 0.530 5.006 4.470 0.009 0.000 0.251 218 S C 0.626 175.450 174.600 0.373 0.000 1.021 218 S CA -0.109 58.194 58.200 0.171 0.000 1.067 218 S CB 1.194 64.446 63.200 0.086 0.000 1.002 218 S HN 0.339 nan 8.310 nan 0.000 0.574 219 G N 1.461 110.391 108.800 0.216 0.000 2.422 219 G HA2 0.088 4.054 3.960 0.009 0.000 0.607 219 G HA3 0.088 4.054 3.960 0.009 0.000 0.607 219 G C -1.133 173.850 174.900 0.140 0.000 1.270 219 G CA -0.763 44.419 45.100 0.135 0.000 0.992 219 G HN 0.626 nan 8.290 nan 0.000 0.499 220 F N 1.240 121.179 119.950 -0.018 0.000 2.361 220 F HA 0.785 5.318 4.527 0.009 0.000 0.364 220 F C 0.286 176.154 175.800 0.115 0.000 1.120 220 F CA -1.077 56.914 58.000 -0.016 0.000 1.102 220 F CB 0.421 39.353 39.000 -0.112 0.000 1.183 220 F HN 0.417 nan 8.300 nan 0.000 0.476 221 I N 7.343 127.649 120.570 -0.441 0.000 2.439 221 I HA 0.291 4.467 4.170 0.009 0.000 0.285 221 I C -0.820 175.018 176.117 -0.465 0.000 1.021 221 I CA -1.032 60.048 61.300 -0.366 0.000 1.091 221 I CB 1.728 39.544 38.000 -0.307 0.000 1.242 221 I HN 0.182 nan 8.210 nan 0.000 0.439 222 V N 8.094 127.827 119.914 -0.301 0.000 2.686 222 V HA 0.327 4.453 4.120 0.009 0.000 0.295 222 V C -1.782 174.388 176.094 0.127 0.000 1.057 222 V CA -1.399 60.842 62.300 -0.099 0.000 1.012 222 V CB 1.608 33.447 31.823 0.026 0.000 1.006 222 V HN 0.592 nan 8.190 nan 0.000 0.477 223 P HA 0.160 nan 4.420 nan 0.000 0.275 223 P C -0.773 176.605 177.300 0.130 0.000 1.228 223 P CA -0.441 62.803 63.100 0.240 0.000 0.786 223 P CB 0.772 32.688 31.700 0.359 0.000 0.927 224 D N 0.504 120.906 120.400 0.004 0.000 2.362 224 D HA 0.198 4.844 4.640 0.009 0.000 0.238 224 D C 0.546 176.868 176.300 0.037 0.000 1.212 224 D CA 0.271 54.268 54.000 -0.005 0.000 0.902 224 D CB 0.333 41.060 40.800 -0.123 0.000 1.180 224 D HN 0.387 nan 8.370 nan 0.000 0.445 225 A N 0.066 122.887 122.820 0.001 0.000 2.511 225 A HA 0.450 4.775 4.320 0.009 0.000 0.242 225 A C 1.458 179.057 177.584 0.025 0.000 1.069 225 A CA 0.540 52.569 52.037 -0.012 0.000 0.763 225 A CB -0.192 18.791 19.000 -0.029 0.000 1.001 225 A HN 0.809 nan 8.150 nan 0.000 0.498 226 G N 0.924 109.740 108.800 0.028 0.000 2.220 226 G HA2 -0.361 3.604 3.960 0.009 0.000 0.269 226 G HA3 -0.361 3.604 3.960 0.009 0.000 0.269 226 G C 0.820 175.777 174.900 0.095 0.000 0.977 226 G CA 1.127 46.253 45.100 0.044 0.000 0.634 226 G HN 1.318 nan 8.290 nan 0.000 0.539 227 F N 1.069 120.989 119.950 -0.049 0.000 2.113 227 F HA 0.221 4.754 4.527 0.009 0.000 0.297 227 F C 2.510 178.294 175.800 -0.026 0.000 1.103 227 F CA 2.071 60.028 58.000 -0.072 0.000 1.248 227 F CB -0.324 38.582 39.000 -0.158 0.000 0.999 227 F HN 0.198 nan 8.300 nan 0.000 0.475 228 L N -0.325 120.885 121.223 -0.022 0.000 2.072 228 L HA -0.148 4.198 4.340 0.009 0.000 0.205 228 L C 2.292 179.159 176.870 -0.005 0.000 1.079 228 L CA 1.353 56.172 54.840 -0.035 0.000 0.752 228 L CB -0.791 41.372 42.059 0.173 0.000 0.906 228 L HN 0.056 nan 8.230 nan 0.000 0.436 229 E N 0.562 120.773 120.200 0.018 0.000 2.077 229 E HA -0.143 4.213 4.350 0.009 0.000 0.193 229 E C 2.188 178.768 176.600 -0.033 0.000 0.989 229 E CA 1.234 57.637 56.400 0.005 0.000 0.800 229 E CB -0.566 29.140 29.700 0.009 0.000 0.746 229 E HN 0.442 nan 8.360 nan 0.000 0.452 230 G N 0.624 109.393 108.800 -0.051 0.000 2.421 230 G HA2 -0.234 3.732 3.960 0.009 0.000 0.216 230 G HA3 -0.234 3.732 3.960 0.009 0.000 0.216 230 G C 1.521 176.359 174.900 -0.104 0.000 1.171 230 G CA 0.625 45.687 45.100 -0.064 0.000 0.775 230 G HN 0.169 nan 8.290 nan 0.000 0.543 231 L N -0.324 120.789 121.223 -0.184 0.000 2.131 231 L HA -0.019 4.327 4.340 0.009 0.000 0.210 231 L C 3.033 179.862 176.870 -0.069 0.000 1.092 231 L CA 0.580 55.329 54.840 -0.152 0.000 0.759 231 L CB -0.333 41.581 42.059 -0.242 0.000 0.903 231 L HN 0.092 nan 8.230 nan 0.000 0.435 232 R N 0.717 121.182 120.500 -0.058 0.000 2.081 232 R HA -0.148 4.198 4.340 0.009 0.000 0.235 232 R C 1.988 178.248 176.300 -0.067 0.000 1.131 232 R CA 1.483 57.552 56.100 -0.052 0.000 0.960 232 R CB -0.292 29.984 30.300 -0.039 0.000 0.856 232 R HN 0.450 nan 8.270 nan 0.000 0.436 233 E N 0.532 120.688 120.200 -0.073 0.000 2.017 233 E HA -0.170 4.186 4.350 0.009 0.000 0.193 233 E C 1.876 178.398 176.600 -0.131 0.000 0.997 233 E CA 1.398 57.744 56.400 -0.089 0.000 0.804 233 E CB -0.361 29.295 29.700 -0.075 0.000 0.757 233 E HN 0.305 nan 8.360 nan 0.000 0.448 234 I N 1.283 121.764 120.570 -0.148 0.000 2.454 234 I HA -0.179 3.996 4.170 0.009 0.000 0.254 234 I C 2.145 178.065 176.117 -0.329 0.000 1.156 234 I CA 2.071 63.225 61.300 -0.243 0.000 1.433 234 I CB -1.520 36.321 38.000 -0.264 0.000 1.082 234 I HN 0.095 nan 8.210 nan 0.000 0.432 235 T N -0.234 114.209 114.554 -0.186 0.000 2.851 235 T HA 0.018 4.374 4.350 0.009 0.000 0.262 235 T C 2.204 176.882 174.700 -0.035 0.000 1.043 235 T CA 0.919 62.987 62.100 -0.053 0.000 1.140 235 T CB -0.846 68.064 68.868 0.070 0.000 0.872 235 T HN 0.409 nan 8.240 nan 0.000 0.446 236 L N 1.016 122.196 121.223 -0.072 0.000 2.083 236 L HA -0.069 4.277 4.340 0.009 0.000 0.209 236 L C 3.077 179.882 176.870 -0.110 0.000 1.083 236 L CA 1.918 56.718 54.840 -0.066 0.000 0.752 236 L CB -0.543 41.473 42.059 -0.072 0.000 0.899 236 L HN 0.449 nan 8.230 nan 0.000 0.433 237 E N -0.134 119.939 120.200 -0.211 0.000 2.077 237 E HA -0.237 4.119 4.350 0.009 0.000 0.193 237 E C 1.133 177.465 176.600 -0.447 0.000 0.989 237 E CA 1.399 57.580 56.400 -0.365 0.000 0.800 237 E CB 0.069 29.447 29.700 -0.536 0.000 0.746 237 E HN 0.628 nan 8.360 nan 0.000 0.452 238 H N 0.117 119.119 119.070 -0.112 0.000 2.507 238 H HA 0.150 4.711 4.556 0.009 0.000 0.294 238 H C -0.573 174.807 175.328 0.086 0.000 1.064 238 H CA 0.221 56.277 56.048 0.013 0.000 1.138 238 H CB 0.480 30.304 29.762 0.103 0.000 1.515 238 H HN 0.098 nan 8.280 nan 0.000 0.547 239 D N 0.362 120.823 120.400 0.102 0.000 2.708 239 D HA -0.176 4.470 4.640 0.009 0.000 0.236 239 D C 0.119 176.515 176.300 0.161 0.000 1.146 239 D CA 0.953 55.015 54.000 0.104 0.000 0.662 239 D CB -1.045 39.799 40.800 0.073 0.000 1.059 239 D HN 0.593 nan 8.370 nan 0.000 0.428 240 A N -0.315 122.631 122.820 0.210 0.000 2.269 240 A HA 0.686 5.012 4.320 0.009 0.000 0.327 240 A C -0.083 177.598 177.584 0.161 0.000 1.112 240 A CA -0.539 51.643 52.037 0.242 0.000 0.865 240 A CB 1.093 20.375 19.000 0.469 0.000 1.227 240 A HN 0.099 nan 8.150 nan 0.000 0.498 241 L N 0.316 121.618 121.223 0.132 0.000 2.322 241 L HA 0.501 4.847 4.340 0.009 0.000 0.279 241 L C -0.536 176.367 176.870 0.054 0.000 1.036 241 L CA -0.376 54.505 54.840 0.068 0.000 0.807 241 L CB 1.365 43.454 42.059 0.049 0.000 1.226 241 L HN 0.612 nan 8.230 nan 0.000 0.433 242 L N 4.561 125.780 121.223 -0.007 0.000 2.277 242 L HA 0.562 4.908 4.340 0.009 0.000 0.284 242 L C -0.867 175.954 176.870 -0.082 0.000 1.028 242 L CA -0.138 54.687 54.840 -0.024 0.000 0.835 242 L CB 1.135 43.127 42.059 -0.111 0.000 1.215 242 L HN 0.295 nan 8.230 nan 0.000 0.425 243 V N 5.440 125.373 119.914 0.031 0.000 2.417 243 V HA 0.452 4.577 4.120 0.009 0.000 0.291 243 V C -0.441 175.811 176.094 0.264 0.000 1.024 243 V CA -0.575 61.752 62.300 0.046 0.000 0.861 243 V CB 1.304 33.146 31.823 0.032 0.000 0.985 243 V HN 0.409 nan 8.190 nan 0.000 0.436 244 F N 2.679 122.627 119.950 -0.004 0.000 2.404 244 F HA 0.391 4.924 4.527 0.009 0.000 0.354 244 F C 0.429 176.232 175.800 0.005 0.000 1.122 244 F CA -1.637 56.370 58.000 0.011 0.000 1.080 244 F CB 1.363 40.358 39.000 -0.007 0.000 1.131 244 F HN 0.525 nan 8.300 nan 0.000 0.471 245 D N 3.779 124.293 120.400 0.190 0.000 2.422 245 D HA 0.070 4.716 4.640 0.009 0.000 0.227 245 D C 0.149 176.498 176.300 0.082 0.000 1.190 245 D CA 0.182 54.256 54.000 0.123 0.000 0.905 245 D CB 0.345 41.270 40.800 0.208 0.000 1.034 245 D HN 0.553 nan 8.370 nan 0.000 0.507 246 E N 2.973 123.215 120.200 0.070 0.000 2.499 246 E HA 0.056 4.412 4.350 0.009 0.000 0.207 246 E C 1.424 178.049 176.600 0.041 0.000 1.034 246 E CA -0.178 56.238 56.400 0.026 0.000 1.098 246 E CB 1.021 30.717 29.700 -0.007 0.000 1.148 246 E HN 0.318 nan 8.360 nan 0.000 0.447 247 V N 0.806 120.756 119.914 0.061 0.000 2.407 247 V HA -0.250 3.875 4.120 0.009 0.000 0.248 247 V C 2.175 178.317 176.094 0.081 0.000 1.055 247 V CA 1.781 64.128 62.300 0.078 0.000 1.049 247 V CB -0.213 31.651 31.823 0.068 0.000 0.662 247 V HN 0.399 nan 8.190 nan 0.000 0.455 248 M N -0.169 119.477 119.600 0.077 0.000 2.447 248 M HA -0.065 4.421 4.480 0.009 0.000 0.266 248 M C 2.135 178.493 176.300 0.097 0.000 1.120 248 M CA 1.645 57.002 55.300 0.095 0.000 1.166 248 M CB 0.120 32.813 32.600 0.155 0.000 1.349 248 M HN 0.532 nan 8.290 nan 0.000 0.463 249 T N -2.094 112.497 114.554 0.061 0.000 3.067 249 T HA 0.196 4.551 4.350 0.009 0.000 0.257 249 T C 1.103 175.797 174.700 -0.009 0.000 1.105 249 T CA 0.295 62.416 62.100 0.035 0.000 1.104 249 T CB -0.820 68.024 68.868 -0.040 0.000 0.925 249 T HN 0.379 nan 8.240 nan 0.000 0.498 250 G N 0.492 109.275 108.800 -0.029 0.000 2.340 250 G HA2 0.374 4.340 3.960 0.009 0.000 0.245 250 G HA3 0.374 4.340 3.960 0.009 0.000 0.245 250 G C -0.046 174.840 174.900 -0.023 0.000 1.294 250 G CA -0.523 44.473 45.100 -0.173 0.000 0.896 250 G HN 0.313 nan 8.290 nan 0.000 0.522 251 F N -0.669 119.290 119.950 0.014 0.000 2.825 251 F HA -0.263 4.270 4.527 0.009 0.000 0.358 251 F C 1.927 177.892 175.800 0.276 0.000 0.639 251 F CA 1.561 59.626 58.000 0.109 0.000 1.153 251 F CB -1.096 37.949 39.000 0.076 0.000 1.610 251 F HN 0.590 nan 8.300 nan 0.000 0.305 252 R N 0.301 120.977 120.500 0.293 0.000 2.084 252 R HA 0.203 4.549 4.340 0.009 0.000 0.209 252 R C 2.047 178.522 176.300 0.290 0.000 1.173 252 R CA 0.620 56.919 56.100 0.332 0.000 1.053 252 R CB -0.006 30.428 30.300 0.223 0.000 0.948 252 R HN 0.162 nan 8.270 nan 0.000 0.460 253 I N 1.357 121.991 120.570 0.107 0.000 2.361 253 I HA -0.012 4.164 4.170 0.009 0.000 0.251 253 I C 0.897 176.947 176.117 -0.111 0.000 1.133 253 I CA 1.210 62.527 61.300 0.028 0.000 1.413 253 I CB -0.883 37.067 38.000 -0.084 0.000 1.073 253 I HN 0.345 nan 8.210 nan 0.000 0.424 254 A N -2.268 120.365 122.820 -0.311 0.000 2.544 254 A HA 0.292 4.618 4.320 0.009 0.000 0.291 254 A C 0.147 177.368 177.584 -0.604 0.000 1.055 254 A CA -0.552 51.037 52.037 -0.747 0.000 0.651 254 A CB -0.244 18.541 19.000 -0.359 0.000 1.296 254 A HN 0.015 nan 8.150 nan 0.000 0.431 255 Y N 0.828 120.711 120.300 -0.695 0.000 2.165 255 Y HA -0.016 4.539 4.550 0.010 0.000 0.286 255 Y C 2.103 177.898 175.900 -0.174 0.000 1.155 255 Y CA 3.148 61.202 58.100 -0.077 0.000 1.164 255 Y CB -0.150 38.378 38.460 0.114 0.000 0.978 255 Y HN 0.745 nan 8.280 nan 0.000 0.513 256 G N -0.890 107.801 108.800 -0.181 0.000 3.141 256 G HA2 0.389 4.355 3.960 0.009 0.000 0.218 256 G HA3 0.389 4.355 3.960 0.009 0.000 0.218 256 G C 0.712 175.432 174.900 -0.300 0.000 1.170 256 G CA 0.418 45.358 45.100 -0.267 0.000 0.769 256 G HN 0.841 nan 8.290 nan 0.000 0.546 257 G N -0.776 107.832 108.800 -0.320 0.000 2.693 257 G HA2 -0.222 3.744 3.960 0.009 0.000 0.226 257 G HA3 -0.222 3.744 3.960 0.009 0.000 0.226 257 G C 0.948 175.735 174.900 -0.189 0.000 1.354 257 G CA -0.178 44.770 45.100 -0.253 0.000 0.873 257 G HN 0.583 nan 8.290 nan 0.000 0.562 258 V N 1.583 121.379 119.914 -0.197 0.000 2.343 258 V HA -0.244 3.882 4.120 0.009 0.000 0.247 258 V C 3.100 179.128 176.094 -0.111 0.000 1.051 258 V CA 3.212 65.333 62.300 -0.298 0.000 1.036 258 V CB -0.902 30.675 31.823 -0.409 0.000 0.654 258 V HN 0.916 nan 8.190 nan 0.000 0.451 259 Q N 0.665 120.511 119.800 0.076 0.000 2.197 259 Q HA -0.306 4.039 4.340 0.009 0.000 0.207 259 Q C 2.109 178.169 176.000 0.100 0.000 0.984 259 Q CA 2.354 58.285 55.803 0.213 0.000 0.869 259 Q CB -0.425 28.441 28.738 0.212 0.000 0.906 259 Q HN 0.790 nan 8.270 nan 0.000 0.426 260 E N 0.771 120.984 120.200 0.022 0.000 2.086 260 E HA -0.163 4.193 4.350 0.009 0.000 0.190 260 E C 1.901 178.533 176.600 0.055 0.000 0.975 260 E CA 0.804 57.216 56.400 0.019 0.000 0.813 260 E CB 0.157 29.841 29.700 -0.026 0.000 0.768 260 E HN 0.178 nan 8.360 nan 0.000 0.457 261 K N 0.421 120.841 120.400 0.033 0.000 1.985 261 K HA -0.131 4.195 4.320 0.009 0.000 0.210 261 K C 1.670 178.480 176.600 0.348 0.000 1.047 261 K CA 1.595 57.952 56.287 0.117 0.000 0.932 261 K CB -0.542 31.957 32.500 -0.002 0.000 0.716 261 K HN 0.117 nan 8.250 nan 0.000 0.439 262 F N 0.253 120.228 119.950 0.041 0.000 2.748 262 F HA 0.260 4.793 4.527 0.010 0.000 0.299 262 F C 1.379 177.211 175.800 0.054 0.000 1.154 262 F CA 0.584 58.615 58.000 0.051 0.000 1.446 262 F CB -0.718 38.317 39.000 0.058 0.000 1.112 262 F HN 0.393 nan 8.300 nan 0.000 0.584 263 G N 0.947 109.887 108.800 0.233 0.000 2.221 263 G HA2 -0.210 3.756 3.960 0.009 0.000 0.265 263 G HA3 -0.210 3.756 3.960 0.009 0.000 0.265 263 G C -0.291 174.683 174.900 0.123 0.000 1.041 263 G CA 0.258 45.441 45.100 0.137 0.000 0.807 263 G HN 0.186 nan 8.290 nan 0.000 0.502 264 V N 0.627 120.642 119.914 0.168 0.000 2.444 264 V HA 0.570 4.696 4.120 0.009 0.000 0.294 264 V C 0.390 176.506 176.094 0.036 0.000 1.022 264 V CA -0.325 62.052 62.300 0.127 0.000 0.850 264 V CB 1.963 33.919 31.823 0.223 0.000 0.992 264 V HN 0.310 nan 8.190 nan 0.000 0.426 265 T N 8.136 122.646 114.554 -0.072 0.000 2.738 265 T HA 0.374 4.729 4.350 0.009 0.000 0.298 265 T C -2.135 172.377 174.700 -0.314 0.000 0.962 265 T CA -0.819 61.179 62.100 -0.171 0.000 0.972 265 T CB 1.303 70.108 68.868 -0.105 0.000 0.928 265 T HN 0.516 nan 8.240 nan 0.000 0.474 266 P HA 0.349 nan 4.420 nan 0.000 0.289 266 P C 0.017 177.127 177.300 -0.316 0.000 1.299 266 P CA -0.393 62.348 63.100 -0.598 0.000 0.766 266 P CB 1.258 32.338 31.700 -1.034 0.000 1.226 267 D N -1.351 118.904 120.400 -0.242 0.000 2.301 267 D HA 0.146 4.791 4.640 0.009 0.000 0.206 267 D C 0.240 176.448 176.300 -0.154 0.000 0.979 267 D CA 1.052 54.948 54.000 -0.174 0.000 0.874 267 D CB 0.224 40.937 40.800 -0.145 0.000 0.968 267 D HN 0.057 nan 8.370 nan 0.000 0.510 268 L N -0.042 121.099 121.223 -0.137 0.000 2.506 268 L HA 0.343 4.689 4.340 0.009 0.000 0.257 268 L C -0.629 176.212 176.870 -0.048 0.000 0.964 268 L CA -0.578 54.217 54.840 -0.076 0.000 0.836 268 L CB 2.112 44.145 42.059 -0.043 0.000 1.384 268 L HN -0.149 nan 8.230 nan 0.000 0.410 269 T N -0.675 113.877 114.554 -0.004 0.000 2.912 269 T HA 0.785 5.141 4.350 0.009 0.000 0.299 269 T C -0.550 174.191 174.700 0.068 0.000 1.052 269 T CA -0.170 61.957 62.100 0.045 0.000 0.996 269 T CB 1.590 70.482 68.868 0.040 0.000 1.070 269 T HN 0.744 nan 8.240 nan 0.000 0.465 270 T N 2.611 117.215 114.554 0.083 0.000 2.867 270 T HA 0.762 5.117 4.350 0.009 0.000 0.282 270 T C -0.226 174.527 174.700 0.089 0.000 1.000 270 T CA -0.840 61.318 62.100 0.096 0.000 1.042 270 T CB 0.802 69.709 68.868 0.066 0.000 0.973 270 T HN 0.649 nan 8.240 nan 0.000 0.465 271 L N 1.482 122.772 121.223 0.112 0.000 2.323 271 L HA 0.912 5.258 4.340 0.009 0.000 0.265 271 L C 0.639 177.598 176.870 0.149 0.000 1.012 271 L CA -0.841 54.083 54.840 0.139 0.000 0.820 271 L CB 2.266 44.442 42.059 0.195 0.000 1.334 271 L HN 1.082 nan 8.230 nan 0.000 0.427 272 G N -0.525 108.369 108.800 0.156 0.000 2.494 272 G HA2 0.358 4.324 3.960 0.009 0.000 0.308 272 G HA3 0.358 4.324 3.960 0.009 0.000 0.308 272 G C -0.771 174.200 174.900 0.119 0.000 1.263 272 G CA -0.169 45.007 45.100 0.128 0.000 0.840 272 G HN 0.534 nan 8.290 nan 0.000 0.479 273 K N -1.164 119.288 120.400 0.087 0.000 5.335 273 K HA -0.348 3.978 4.320 0.009 0.000 0.272 273 K C 2.067 178.694 176.600 0.044 0.000 0.665 273 K CA 2.317 58.640 56.287 0.060 0.000 0.885 273 K CB -1.353 31.168 32.500 0.034 0.000 0.784 273 K HN 0.370 nan 8.250 nan 0.000 0.859 274 I N 1.113 121.715 120.570 0.053 0.000 2.248 274 I HA -0.269 3.907 4.170 0.009 0.000 0.248 274 I C 2.591 178.677 176.117 -0.052 0.000 1.107 274 I CA 1.590 62.904 61.300 0.024 0.000 1.373 274 I CB -0.315 37.748 38.000 0.104 0.000 1.055 274 I HN 0.346 nan 8.210 nan 0.000 0.418 275 I N 0.803 121.363 120.570 -0.017 0.000 2.567 275 I HA -0.218 3.958 4.170 0.009 0.000 0.257 275 I C 2.212 178.280 176.117 -0.081 0.000 1.184 275 I CA 1.549 62.784 61.300 -0.108 0.000 1.451 275 I CB -0.224 37.809 38.000 0.056 0.000 1.089 275 I HN 0.230 nan 8.210 nan 0.000 0.441 276 G N -0.532 108.250 108.800 -0.030 0.000 2.603 276 G HA2 0.062 4.028 3.960 0.009 0.000 0.214 276 G HA3 0.062 4.028 3.960 0.009 0.000 0.214 276 G C 1.322 176.195 174.900 -0.044 0.000 1.140 276 G CA 0.534 45.613 45.100 -0.034 0.000 0.800 276 G HN 0.584 nan 8.290 nan 0.000 0.533 277 G N -0.991 107.783 108.800 -0.045 0.000 2.168 277 G HA2 0.165 4.131 3.960 0.009 0.000 0.263 277 G HA3 0.165 4.131 3.960 0.009 0.000 0.263 277 G C 1.142 176.043 174.900 0.002 0.000 0.977 277 G CA 1.228 46.305 45.100 -0.038 0.000 0.659 277 G HN 1.875 nan 8.290 nan 0.000 0.533 278 G N -2.549 106.263 108.800 0.020 0.000 2.485 278 G HA2 0.133 4.099 3.960 0.009 0.000 0.181 278 G HA3 0.133 4.099 3.960 0.009 0.000 0.181 278 G C 0.067 174.996 174.900 0.048 0.000 0.999 278 G CA 0.311 45.443 45.100 0.053 0.000 0.721 278 G HN 1.044 nan 8.290 nan 0.000 0.486 279 L N 1.110 122.347 121.223 0.022 0.000 2.331 279 L HA 0.720 5.066 4.340 0.009 0.000 0.268 279 L C -2.180 174.702 176.870 0.019 0.000 1.015 279 L CA -2.325 52.524 54.840 0.015 0.000 0.807 279 L CB 1.035 43.087 42.059 -0.011 0.000 1.293 279 L HN -0.167 nan 8.230 nan 0.000 0.451 280 P HA 0.295 nan 4.420 nan 0.000 0.277 280 P C -1.446 175.869 177.300 0.025 0.000 1.354 280 P CA -0.003 63.117 63.100 0.032 0.000 0.891 280 P CB 0.492 32.213 31.700 0.035 0.000 1.058 281 V N 3.126 123.064 119.914 0.039 0.000 2.777 281 V HA 0.812 4.937 4.120 0.009 0.000 0.306 281 V C 0.344 176.499 176.094 0.101 0.000 1.112 281 V CA -0.551 61.780 62.300 0.052 0.000 0.917 281 V CB 2.317 34.143 31.823 0.005 0.000 1.018 281 V HN 0.607 nan 8.190 nan 0.000 0.426 282 G N 1.855 110.744 108.800 0.148 0.000 2.733 282 G HA2 1.014 4.980 3.960 0.009 0.000 0.288 282 G HA3 1.014 4.980 3.960 0.009 0.000 0.288 282 G C -1.178 173.856 174.900 0.224 0.000 1.373 282 G CA -0.314 44.885 45.100 0.165 0.000 0.895 282 G HN 1.445 nan 8.290 nan 0.000 0.479 283 A N -0.709 122.225 122.820 0.189 0.000 2.594 283 A HA 0.745 5.071 4.320 0.009 0.000 0.296 283 A C -1.675 175.978 177.584 0.114 0.000 1.056 283 A CA -0.688 51.407 52.037 0.096 0.000 0.693 283 A CB 1.011 20.038 19.000 0.046 0.000 1.278 283 A HN 2.071 nan 8.150 nan 0.000 0.408 284 Y N -0.579 119.670 120.300 -0.085 0.000 2.492 284 Y HA 0.915 5.470 4.550 0.008 0.000 0.346 284 Y C 0.051 175.879 175.900 -0.119 0.000 0.997 284 Y CA -0.720 57.335 58.100 -0.075 0.000 1.025 284 Y CB 1.363 39.791 38.460 -0.053 0.000 1.263 284 Y HN 1.582 nan 8.280 nan 0.000 0.454 285 G N -0.248 108.511 108.800 -0.068 0.000 2.608 285 G HA2 0.700 4.665 3.960 0.009 0.000 0.291 285 G HA3 0.700 4.665 3.960 0.009 0.000 0.291 285 G C -0.934 173.922 174.900 -0.073 0.000 1.425 285 G CA -0.349 44.662 45.100 -0.148 0.000 0.787 285 G HN 1.582 nan 8.290 nan 0.000 0.484 286 G N -0.845 107.896 108.800 -0.097 0.000 2.392 286 G HA2 0.460 4.426 3.960 0.009 0.000 0.260 286 G HA3 0.460 4.426 3.960 0.009 0.000 0.260 286 G C -1.309 173.525 174.900 -0.109 0.000 1.226 286 G CA -0.845 44.196 45.100 -0.099 0.000 0.913 286 G HN 0.615 nan 8.290 nan 0.000 0.483 287 K N 0.810 121.133 120.400 -0.128 0.000 2.485 287 K HA 0.108 4.433 4.320 0.009 0.000 0.277 287 K C 1.436 177.967 176.600 -0.115 0.000 0.990 287 K CA -0.306 55.909 56.287 -0.121 0.000 0.994 287 K CB 1.357 33.769 32.500 -0.148 0.000 0.906 287 K HN 0.699 nan 8.250 nan 0.000 0.488 288 R N 2.406 122.857 120.500 -0.081 0.000 2.091 288 R HA -0.163 4.183 4.340 0.009 0.000 0.238 288 R C 1.350 177.619 176.300 -0.052 0.000 1.136 288 R CA 1.675 57.738 56.100 -0.062 0.000 0.959 288 R CB 0.185 30.461 30.300 -0.040 0.000 0.856 288 R HN 0.639 nan 8.270 nan 0.000 0.437 289 E N 0.288 120.459 120.200 -0.049 0.000 2.338 289 E HA -0.165 4.191 4.350 0.009 0.000 0.197 289 E C 1.871 178.455 176.600 -0.027 0.000 1.007 289 E CA 0.922 57.322 56.400 -0.001 0.000 0.849 289 E CB -0.169 29.563 29.700 0.052 0.000 0.774 289 E HN 0.534 nan 8.360 nan 0.000 0.506 290 I N 0.092 120.539 120.570 -0.205 0.000 2.628 290 I HA -0.072 4.104 4.170 0.009 0.000 0.255 290 I C 2.282 178.343 176.117 -0.094 0.000 1.119 290 I CA 0.269 61.362 61.300 -0.345 0.000 1.448 290 I CB -0.176 37.477 38.000 -0.577 0.000 1.133 290 I HN -0.040 nan 8.210 nan 0.000 0.438 291 M N 0.466 120.018 119.600 -0.080 0.000 2.358 291 M HA -0.146 4.339 4.480 0.009 0.000 0.264 291 M C 2.075 178.370 176.300 -0.008 0.000 1.064 291 M CA 1.342 56.619 55.300 -0.038 0.000 1.093 291 M CB -0.988 31.563 32.600 -0.081 0.000 1.401 291 M HN 0.247 nan 8.290 nan 0.000 0.440 292 Q N -0.141 119.660 119.800 0.003 0.000 2.364 292 Q HA -0.061 4.285 4.340 0.009 0.000 0.209 292 Q C 1.697 177.726 176.000 0.050 0.000 0.977 292 Q CA 0.948 56.766 55.803 0.025 0.000 0.885 292 Q CB -0.320 28.439 28.738 0.034 0.000 0.941 292 Q HN 0.374 nan 8.270 nan 0.000 0.464 293 L N -0.566 120.701 121.223 0.072 0.000 2.599 293 L HA 0.007 4.353 4.340 0.009 0.000 0.230 293 L C 0.387 177.303 176.870 0.078 0.000 1.141 293 L CA 0.407 55.299 54.840 0.088 0.000 0.877 293 L CB -0.103 42.031 42.059 0.124 0.000 1.009 293 L HN -0.176 nan 8.230 nan 0.000 0.447 294 V N 0.158 120.113 119.914 0.068 0.000 2.546 294 V HA 0.523 4.649 4.120 0.009 0.000 0.284 294 V C 0.867 176.993 176.094 0.054 0.000 1.050 294 V CA -1.202 61.140 62.300 0.070 0.000 0.981 294 V CB 0.885 32.752 31.823 0.074 0.000 0.990 294 V HN 0.232 nan 8.190 nan 0.000 0.474 295 A N 7.031 129.889 122.820 0.064 0.000 2.520 295 A HA 0.368 4.693 4.320 0.009 0.000 0.235 295 A C -0.907 176.698 177.584 0.034 0.000 1.065 295 A CA -0.602 51.485 52.037 0.083 0.000 0.764 295 A CB -0.122 18.970 19.000 0.153 0.000 1.002 295 A HN 0.796 nan 8.150 nan 0.000 0.502 296 P HA 0.178 nan 4.420 nan 0.000 0.257 296 P C 0.842 178.176 177.300 0.056 0.000 1.281 296 P CA 0.809 63.954 63.100 0.075 0.000 0.826 296 P CB 0.446 32.190 31.700 0.073 0.000 1.237 297 A N 0.081 122.927 122.820 0.042 0.000 1.898 297 A HA 0.360 4.685 4.320 0.009 0.000 0.214 297 A C 1.439 179.048 177.584 0.043 0.000 1.183 297 A CA 1.402 53.459 52.037 0.034 0.000 0.622 297 A CB -0.948 18.065 19.000 0.021 0.000 0.824 297 A HN 0.356 nan 8.150 nan 0.000 0.444 298 G N -2.230 106.602 108.800 0.053 0.000 3.175 298 G HA2 0.485 4.450 3.960 0.009 0.000 0.255 298 G HA3 0.485 4.450 3.960 0.009 0.000 0.255 298 G C -1.913 173.030 174.900 0.071 0.000 1.352 298 G CA -0.098 45.036 45.100 0.058 0.000 1.037 298 G HN -0.014 nan 8.290 nan 0.000 0.556 299 P HA -0.006 nan 4.420 nan 0.000 0.222 299 P C 0.937 178.294 177.300 0.095 0.000 1.153 299 P CA 0.563 63.705 63.100 0.070 0.000 0.798 299 P CB 0.317 32.045 31.700 0.047 0.000 0.796 300 M N 0.593 120.250 119.600 0.094 0.000 2.292 300 M HA 0.089 4.575 4.480 0.009 0.000 0.342 300 M C -0.830 175.554 176.300 0.141 0.000 1.538 300 M CA -0.592 54.769 55.300 0.102 0.000 1.163 300 M CB -0.169 32.475 32.600 0.073 0.000 1.823 300 M HN -0.178 nan 8.290 nan 0.000 0.462 301 Y N 5.405 125.720 120.300 0.025 0.000 2.393 301 Y HA 0.231 4.786 4.550 0.007 0.000 0.338 301 Y C -0.429 175.491 175.900 0.033 0.000 1.029 301 Y CA 0.356 58.474 58.100 0.029 0.000 1.239 301 Y CB 0.413 38.886 38.460 0.020 0.000 1.170 301 Y HN 0.570 nan 8.280 nan 0.000 0.515 302 Q N 5.653 125.200 119.800 -0.422 0.000 2.263 302 Q HA 0.691 5.037 4.340 0.009 0.000 0.266 302 Q C -2.084 173.657 176.000 -0.431 0.000 1.002 302 Q CA -0.549 55.077 55.803 -0.295 0.000 0.790 302 Q CB 1.716 30.418 28.738 -0.060 0.000 1.272 302 Q HN 0.858 nan 8.270 nan 0.000 0.435 303 A N 1.704 124.296 122.820 -0.380 0.000 2.437 303 A HA 1.052 5.377 4.320 0.009 0.000 0.292 303 A C -0.632 176.907 177.584 -0.074 0.000 1.173 303 A CA -0.228 51.657 52.037 -0.252 0.000 0.785 303 A CB 2.038 20.885 19.000 -0.255 0.000 1.351 303 A HN 0.798 nan 8.150 nan 0.000 0.431 304 G N -0.936 107.850 108.800 -0.024 0.000 2.596 304 G HA2 0.449 4.415 3.960 0.009 0.000 0.300 304 G HA3 0.449 4.415 3.960 0.009 0.000 0.300 304 G C 0.082 174.999 174.900 0.028 0.000 1.370 304 G CA 0.441 45.550 45.100 0.015 0.000 1.170 304 G HN 0.674 nan 8.290 nan 0.000 0.594 305 T N 2.328 116.902 114.554 0.034 0.000 2.684 305 T HA -0.140 4.215 4.350 0.009 0.000 0.267 305 T C 2.244 176.963 174.700 0.031 0.000 1.036 305 T CA 1.352 63.474 62.100 0.038 0.000 1.148 305 T CB -0.103 68.788 68.868 0.039 0.000 0.863 305 T HN 0.272 nan 8.240 nan 0.000 0.436 306 L N 0.999 122.237 121.223 0.024 0.000 2.592 306 L HA 0.196 4.542 4.340 0.009 0.000 0.227 306 L C 0.668 177.540 176.870 0.004 0.000 1.127 306 L CA -0.185 54.659 54.840 0.008 0.000 0.884 306 L CB -0.041 42.021 42.059 0.004 0.000 1.065 306 L HN 0.036 nan 8.230 nan 0.000 0.457 307 S N 0.402 116.119 115.700 0.028 0.000 2.537 307 S HA 0.288 4.764 4.470 0.009 0.000 0.286 307 S C 1.265 175.887 174.600 0.036 0.000 1.299 307 S CA 0.450 58.679 58.200 0.050 0.000 1.067 307 S CB 0.726 63.973 63.200 0.077 0.000 0.864 307 S HN 0.569 nan 8.310 nan 0.000 0.494 308 G N 2.833 111.640 108.800 0.012 0.000 2.153 308 G HA2 -0.309 3.656 3.960 0.009 0.000 0.252 308 G HA3 -0.309 3.656 3.960 0.009 0.000 0.252 308 G C -0.104 174.727 174.900 -0.114 0.000 0.994 308 G CA 0.208 45.276 45.100 -0.054 0.000 0.698 308 G HN 0.983 nan 8.290 nan 0.000 0.521 309 N N 0.014 118.636 118.700 -0.130 0.000 2.441 309 N HA 0.441 5.187 4.740 0.009 0.000 0.251 309 N C -0.897 174.453 175.510 -0.265 0.000 1.242 309 N CA -0.738 52.187 53.050 -0.208 0.000 0.898 309 N CB 0.784 39.169 38.487 -0.172 0.000 1.100 309 N HN 0.075 nan 8.380 nan 0.000 0.443 310 P HA -0.186 nan 4.420 nan 0.000 0.216 310 P C 1.282 178.449 177.300 -0.221 0.000 1.153 310 P CA 1.152 64.045 63.100 -0.344 0.000 0.858 310 P CB 0.165 31.519 31.700 -0.577 0.000 0.789 311 L N -1.118 119.984 121.223 -0.202 0.000 1.994 311 L HA -0.185 4.161 4.340 0.009 0.000 0.208 311 L C 2.452 179.250 176.870 -0.120 0.000 1.071 311 L CA 1.944 56.706 54.840 -0.130 0.000 0.745 311 L CB -1.320 40.678 42.059 -0.101 0.000 0.892 311 L HN -0.021 nan 8.230 nan 0.000 0.431 312 A N -0.233 122.507 122.820 -0.132 0.000 1.892 312 A HA -0.267 4.058 4.320 0.009 0.000 0.218 312 A C 2.241 179.718 177.584 -0.180 0.000 1.188 312 A CA 1.864 53.821 52.037 -0.133 0.000 0.631 312 A CB -0.445 18.478 19.000 -0.128 0.000 0.822 312 A HN 0.329 nan 8.150 nan 0.000 0.447 313 M N -0.415 119.048 119.600 -0.228 0.000 2.108 313 M HA -0.117 4.369 4.480 0.009 0.000 0.261 313 M C 2.200 178.393 176.300 -0.178 0.000 1.066 313 M CA 2.121 57.260 55.300 -0.267 0.000 1.107 313 M CB -2.161 30.282 32.600 -0.262 0.000 1.356 313 M HN 0.453 nan 8.290 nan 0.000 0.406 314 T N 1.235 115.710 114.554 -0.133 0.000 2.746 314 T HA -0.071 4.285 4.350 0.009 0.000 0.267 314 T C 1.936 176.588 174.700 -0.081 0.000 1.039 314 T CA 1.706 63.752 62.100 -0.090 0.000 1.142 314 T CB -0.327 68.499 68.868 -0.070 0.000 0.866 314 T HN 0.497 nan 8.240 nan 0.000 0.444 315 A N 1.334 124.103 122.820 -0.085 0.000 1.873 315 A HA 0.141 4.467 4.320 0.009 0.000 0.215 315 A C 2.639 180.167 177.584 -0.093 0.000 1.186 315 A CA 1.815 53.810 52.037 -0.071 0.000 0.616 315 A CB -1.326 17.640 19.000 -0.057 0.000 0.823 315 A HN 0.509 nan 8.150 nan 0.000 0.442 316 G N -0.168 108.558 108.800 -0.125 0.000 2.408 316 G HA2 -0.141 3.825 3.960 0.009 0.000 0.217 316 G HA3 -0.141 3.825 3.960 0.009 0.000 0.217 316 G C 1.533 176.345 174.900 -0.146 0.000 1.150 316 G CA 1.012 46.019 45.100 -0.154 0.000 0.776 316 G HN 0.458 nan 8.290 nan 0.000 0.542 317 I N 0.122 120.620 120.570 -0.119 0.000 2.127 317 I HA -0.173 4.002 4.170 0.009 0.000 0.241 317 I C 2.765 178.844 176.117 -0.063 0.000 1.075 317 I CA 1.449 62.702 61.300 -0.079 0.000 1.334 317 I CB -0.115 37.847 38.000 -0.063 0.000 1.040 317 I HN 0.061 nan 8.210 nan 0.000 0.405 318 K N 0.544 120.905 120.400 -0.065 0.000 2.097 318 K HA -0.133 4.192 4.320 0.009 0.000 0.206 318 K C 2.021 178.567 176.600 -0.091 0.000 1.049 318 K CA 1.691 57.942 56.287 -0.061 0.000 0.933 318 K CB -0.474 31.998 32.500 -0.047 0.000 0.717 318 K HN 0.246 nan 8.250 nan 0.000 0.442 319 T N 0.941 115.430 114.554 -0.108 0.000 2.674 319 T HA -0.126 4.229 4.350 0.009 0.000 0.265 319 T C 1.498 176.139 174.700 -0.099 0.000 1.039 319 T CA 1.317 63.339 62.100 -0.130 0.000 1.150 319 T CB -0.229 68.559 68.868 -0.133 0.000 0.864 319 T HN 0.004 nan 8.240 nan 0.000 0.427 320 L N 1.210 122.374 121.223 -0.098 0.000 2.083 320 L HA -0.038 4.308 4.340 0.009 0.000 0.209 320 L C 2.443 179.368 176.870 0.093 0.000 1.083 320 L CA 1.578 56.427 54.840 0.014 0.000 0.752 320 L CB -0.830 41.207 42.059 -0.036 0.000 0.899 320 L HN 0.351 nan 8.230 nan 0.000 0.433 321 E N -0.816 119.392 120.200 0.014 0.000 2.150 321 E HA -0.187 4.169 4.350 0.009 0.000 0.193 321 E C 2.277 178.855 176.600 -0.036 0.000 0.985 321 E CA 0.820 57.219 56.400 -0.002 0.000 0.814 321 E CB -0.132 29.560 29.700 -0.013 0.000 0.752 321 E HN 0.456 nan 8.360 nan 0.000 0.466 322 L N 0.409 121.592 121.223 -0.067 0.000 2.072 322 L HA -0.132 4.213 4.340 0.009 0.000 0.205 322 L C 2.363 179.182 176.870 -0.085 0.000 1.079 322 L CA 0.716 55.492 54.840 -0.106 0.000 0.752 322 L CB -0.274 41.655 42.059 -0.217 0.000 0.906 322 L HN 0.154 nan 8.230 nan 0.000 0.436 323 L N -0.559 120.644 121.223 -0.034 0.000 2.201 323 L HA -0.162 4.184 4.340 0.009 0.000 0.212 323 L C 2.599 179.449 176.870 -0.033 0.000 1.105 323 L CA 0.902 55.742 54.840 -0.000 0.000 0.775 323 L CB -0.451 41.743 42.059 0.226 0.000 0.913 323 L HN 0.216 nan 8.230 nan 0.000 0.440 324 R N -0.214 120.221 120.500 -0.108 0.000 2.280 324 R HA -0.057 4.289 4.340 0.009 0.000 0.207 324 R C 0.415 176.628 176.300 -0.146 0.000 1.043 324 R CA 0.191 56.119 56.100 -0.286 0.000 1.006 324 R CB 0.203 30.355 30.300 -0.246 0.000 0.885 324 R HN 0.289 nan 8.270 nan 0.000 0.467 325 Q N 0.799 120.544 119.800 -0.091 0.000 2.392 325 Q HA 0.144 4.490 4.340 0.009 0.000 0.262 325 Q C -2.253 173.723 176.000 -0.041 0.000 1.003 325 Q CA -2.213 53.553 55.803 -0.061 0.000 0.888 325 Q CB 0.272 28.977 28.738 -0.055 0.000 1.260 325 Q HN 0.031 nan 8.270 nan 0.000 0.435 326 P HA 0.079 nan 4.420 nan 0.000 0.268 326 P C 0.512 177.820 177.300 0.012 0.000 1.205 326 P CA 0.737 63.840 63.100 0.005 0.000 0.771 326 P CB 0.458 32.162 31.700 0.007 0.000 0.858 327 G N 1.576 110.403 108.800 0.045 0.000 2.179 327 G HA2 -0.306 3.660 3.960 0.009 0.000 0.260 327 G HA3 -0.306 3.660 3.960 0.009 0.000 0.260 327 G C 1.203 176.138 174.900 0.058 0.000 0.977 327 G CA 0.662 45.799 45.100 0.063 0.000 0.641 327 G HN 0.477 nan 8.290 nan 0.000 0.533 328 T N -0.069 114.481 114.554 -0.007 0.000 2.595 328 T HA -0.138 4.218 4.350 0.009 0.000 0.264 328 T C 1.890 176.494 174.700 -0.160 0.000 1.058 328 T CA 2.111 64.124 62.100 -0.145 0.000 1.166 328 T CB -0.284 68.393 68.868 -0.318 0.000 0.863 328 T HN 0.469 nan 8.240 nan 0.000 0.415 329 Y N 1.337 121.710 120.300 0.122 0.000 2.561 329 Y HA 0.072 4.628 4.550 0.009 0.000 0.291 329 Y C 2.365 178.334 175.900 0.115 0.000 1.141 329 Y CA 0.374 58.549 58.100 0.126 0.000 1.303 329 Y CB -0.286 38.247 38.460 0.121 0.000 1.015 329 Y HN 0.300 nan 8.280 nan 0.000 0.547 330 E N -1.079 119.250 120.200 0.214 0.000 2.076 330 E HA -0.177 4.179 4.350 0.009 0.000 0.190 330 E C 1.657 178.340 176.600 0.139 0.000 0.979 330 E CA 0.979 57.475 56.400 0.161 0.000 0.807 330 E CB -0.477 29.306 29.700 0.137 0.000 0.761 330 E HN 0.526 nan 8.360 nan 0.000 0.454 331 Y N 1.065 121.389 120.300 0.040 0.000 2.145 331 Y HA -0.168 4.388 4.550 0.009 0.000 0.286 331 Y C 1.759 177.677 175.900 0.030 0.000 1.145 331 Y CA 1.426 59.541 58.100 0.025 0.000 1.148 331 Y CB -0.198 38.265 38.460 0.006 0.000 0.981 331 Y HN -0.041 nan 8.280 nan 0.000 0.507 332 L N -0.042 121.220 121.223 0.065 0.000 2.012 332 L HA -0.255 4.091 4.340 0.009 0.000 0.210 332 L C 2.227 179.074 176.870 -0.038 0.000 1.073 332 L CA 1.948 56.791 54.840 0.004 0.000 0.748 332 L CB -0.674 41.448 42.059 0.106 0.000 0.891 332 L HN 0.224 nan 8.230 nan 0.000 0.431 333 D N -0.682 119.735 120.400 0.029 0.000 2.097 333 D HA -0.249 4.396 4.640 0.009 0.000 0.195 333 D C 2.221 178.493 176.300 -0.047 0.000 0.989 333 D CA 1.222 55.237 54.000 0.026 0.000 0.827 333 D CB 0.055 40.903 40.800 0.080 0.000 0.966 333 D HN 0.247 nan 8.370 nan 0.000 0.456 334 Q N -0.027 119.724 119.800 -0.082 0.000 2.030 334 Q HA -0.188 4.158 4.340 0.009 0.000 0.204 334 Q C 2.419 178.307 176.000 -0.187 0.000 0.986 334 Q CA 2.278 58.011 55.803 -0.117 0.000 0.843 334 Q CB -0.315 28.355 28.738 -0.114 0.000 0.904 334 Q HN 0.605 nan 8.270 nan 0.000 0.420 335 I N -2.298 118.078 120.570 -0.323 0.000 2.546 335 I HA -0.070 4.105 4.170 0.009 0.000 0.255 335 I C 1.747 177.735 176.117 -0.215 0.000 1.163 335 I CA 1.363 62.483 61.300 -0.300 0.000 1.457 335 I CB -0.348 37.390 38.000 -0.436 0.000 1.092 335 I HN -0.023 nan 8.210 nan 0.000 0.434 336 T N 0.690 115.130 114.554 -0.189 0.000 2.942 336 T HA -0.064 4.291 4.350 0.009 0.000 0.265 336 T C 1.791 176.371 174.700 -0.199 0.000 1.062 336 T CA 1.350 63.335 62.100 -0.191 0.000 1.139 336 T CB -0.097 68.713 68.868 -0.095 0.000 0.883 336 T HN 0.391 nan 8.240 nan 0.000 0.468 337 K N 1.281 121.601 120.400 -0.133 0.000 2.057 337 K HA -0.032 4.294 4.320 0.009 0.000 0.206 337 K C 2.439 178.964 176.600 -0.125 0.000 1.050 337 K CA 0.949 57.176 56.287 -0.102 0.000 0.935 337 K CB 0.036 32.503 32.500 -0.055 0.000 0.715 337 K HN 0.193 nan 8.250 nan 0.000 0.439 338 R N 0.651 121.071 120.500 -0.132 0.000 2.091 338 R HA -0.129 4.217 4.340 0.009 0.000 0.238 338 R C 2.433 178.628 176.300 -0.175 0.000 1.136 338 R CA 1.385 57.409 56.100 -0.126 0.000 0.959 338 R CB -0.557 29.675 30.300 -0.114 0.000 0.856 338 R HN 0.276 nan 8.270 nan 0.000 0.437 339 L N 0.296 121.367 121.223 -0.253 0.000 1.976 339 L HA -0.189 4.157 4.340 0.009 0.000 0.209 339 L C 2.449 179.067 176.870 -0.420 0.000 1.071 339 L CA 1.698 56.308 54.840 -0.384 0.000 0.746 339 L CB -0.480 41.240 42.059 -0.565 0.000 0.890 339 L HN 0.218 nan 8.230 nan 0.000 0.432 340 S N -0.386 115.069 115.700 -0.407 0.000 2.359 340 S HA -0.217 4.258 4.470 0.009 0.000 0.224 340 S C 1.556 176.073 174.600 -0.140 0.000 1.035 340 S CA 1.751 59.782 58.200 -0.282 0.000 1.018 340 S CB -0.222 62.874 63.200 -0.175 0.000 0.876 340 S HN 0.475 nan 8.310 nan 0.000 0.448 341 D N 0.618 120.951 120.400 -0.112 0.000 2.104 341 D HA -0.035 4.610 4.640 0.009 0.000 0.194 341 D C 2.111 178.371 176.300 -0.067 0.000 0.994 341 D CA 1.355 55.320 54.000 -0.059 0.000 0.830 341 D CB -1.075 39.694 40.800 -0.052 0.000 0.959 341 D HN 0.518 nan 8.370 nan 0.000 0.452 342 G N 0.687 109.421 108.800 -0.111 0.000 2.440 342 G HA2 -0.217 3.749 3.960 0.009 0.000 0.218 342 G HA3 -0.217 3.749 3.960 0.009 0.000 0.218 342 G C 1.801 176.627 174.900 -0.123 0.000 1.154 342 G CA 0.382 45.416 45.100 -0.109 0.000 0.767 342 G HN 0.266 nan 8.290 nan 0.000 0.552 343 L N -0.173 120.926 121.223 -0.206 0.000 2.083 343 L HA 0.009 4.354 4.340 0.009 0.000 0.209 343 L C 2.892 179.708 176.870 -0.090 0.000 1.083 343 L CA 0.454 55.108 54.840 -0.310 0.000 0.752 343 L CB -0.298 41.391 42.059 -0.617 0.000 0.899 343 L HN 0.208 nan 8.230 nan 0.000 0.433 344 L N -0.712 120.540 121.223 0.049 0.000 2.044 344 L HA -0.143 4.203 4.340 0.009 0.000 0.205 344 L C 2.903 179.833 176.870 0.101 0.000 1.075 344 L CA 1.060 56.000 54.840 0.167 0.000 0.747 344 L CB -0.720 41.411 42.059 0.120 0.000 0.903 344 L HN 0.213 nan 8.230 nan 0.000 0.435 345 A N 0.524 123.368 122.820 0.040 0.000 1.908 345 A HA -0.208 4.118 4.320 0.009 0.000 0.218 345 A C 2.187 179.794 177.584 0.039 0.000 1.181 345 A CA 1.699 53.753 52.037 0.028 0.000 0.627 345 A CB -0.735 18.267 19.000 0.003 0.000 0.818 345 A HN 0.377 nan 8.150 nan 0.000 0.445 346 I N -0.399 120.190 120.570 0.032 0.000 2.315 346 I HA -0.245 3.930 4.170 0.009 0.000 0.248 346 I C 2.941 179.126 176.117 0.113 0.000 1.117 346 I CA 0.846 62.175 61.300 0.048 0.000 1.404 346 I CB -0.390 37.622 38.000 0.019 0.000 1.071 346 I HN 0.369 nan 8.210 nan 0.000 0.419 347 A N 0.381 123.303 122.820 0.171 0.000 1.883 347 A HA -0.276 4.049 4.320 0.009 0.000 0.217 347 A C 2.234 179.933 177.584 0.191 0.000 1.186 347 A CA 1.751 53.965 52.037 0.296 0.000 0.624 347 A CB -0.581 18.663 19.000 0.407 0.000 0.822 347 A HN 0.324 nan 8.150 nan 0.000 0.444 348 Q N -0.586 119.286 119.800 0.120 0.000 2.020 348 Q HA -0.154 4.191 4.340 0.009 0.000 0.202 348 Q C 2.053 178.065 176.000 0.021 0.000 0.982 348 Q CA 1.902 57.741 55.803 0.059 0.000 0.838 348 Q CB -0.354 28.412 28.738 0.046 0.000 0.899 348 Q HN 0.820 nan 8.270 nan 0.000 0.423 349 E N -0.610 119.605 120.200 0.026 0.000 2.085 349 E HA -0.177 4.179 4.350 0.009 0.000 0.194 349 E C 1.125 177.716 176.600 -0.016 0.000 0.994 349 E CA 1.661 58.064 56.400 0.006 0.000 0.801 349 E CB 0.037 29.745 29.700 0.013 0.000 0.743 349 E HN 0.528 nan 8.360 nan 0.000 0.453 350 T N -2.884 111.667 114.554 -0.006 0.000 3.169 350 T HA 0.257 4.612 4.350 0.009 0.000 0.250 350 T C 1.055 175.580 174.700 -0.293 0.000 1.111 350 T CA 0.342 62.402 62.100 -0.068 0.000 1.010 350 T CB 0.382 69.286 68.868 0.060 0.000 0.984 350 T HN 0.302 nan 8.240 nan 0.000 0.537 351 G N 1.238 109.904 108.800 -0.222 0.000 2.289 351 G HA2 -0.197 3.769 3.960 0.009 0.000 0.280 351 G HA3 -0.197 3.769 3.960 0.009 0.000 0.280 351 G C -0.414 174.237 174.900 -0.414 0.000 1.089 351 G CA -0.193 44.740 45.100 -0.278 0.000 0.939 351 G HN 0.810 nan 8.290 nan 0.000 0.499 352 H N -0.450 118.638 119.070 0.029 0.000 2.589 352 H HA 0.650 5.212 4.556 0.009 0.000 0.351 352 H C 0.516 175.885 175.328 0.068 0.000 1.074 352 H CA -0.209 55.861 56.048 0.037 0.000 1.203 352 H CB 1.821 31.626 29.762 0.071 0.000 1.558 352 H HN 0.615 nan 8.280 nan 0.000 0.522 353 A N 2.711 125.638 122.820 0.178 0.000 2.454 353 A HA 0.617 4.943 4.320 0.009 0.000 0.260 353 A C -0.181 177.473 177.584 0.116 0.000 1.106 353 A CA 0.416 52.514 52.037 0.102 0.000 0.780 353 A CB -0.333 18.702 19.000 0.058 0.000 1.044 353 A HN 0.789 nan 8.150 nan 0.000 0.498 354 A N 1.385 124.216 122.820 0.018 0.000 2.605 354 A HA 0.702 5.027 4.320 0.009 0.000 0.294 354 A C -0.459 177.031 177.584 -0.158 0.000 1.062 354 A CA 0.029 51.965 52.037 -0.168 0.000 0.682 354 A CB 0.620 19.446 19.000 -0.290 0.000 1.278 354 A HN 2.405 nan 8.150 nan 0.000 0.410 355 C N -0.571 118.591 119.300 -0.229 0.000 3.241 355 C HA 1.098 5.564 4.460 0.009 0.000 0.312 355 C C 0.344 175.339 174.990 0.007 0.000 1.350 355 C CA 0.076 59.049 59.018 -0.076 0.000 1.415 355 C CB 1.167 28.862 27.740 -0.074 0.000 1.770 355 C HN 2.724 nan 8.230 nan 0.000 0.466 356 G N -0.628 108.243 108.800 0.119 0.000 2.323 356 G HA2 0.865 4.830 3.960 0.009 0.000 0.291 356 G HA3 0.865 4.830 3.960 0.009 0.000 0.291 356 G C -0.613 174.407 174.900 0.199 0.000 1.278 356 G CA 0.266 45.494 45.100 0.214 0.000 0.860 356 G HN 2.642 nan 8.290 nan 0.000 0.504 357 G N -1.500 107.412 108.800 0.186 0.000 2.320 357 G HA2 0.783 4.748 3.960 0.009 0.000 0.296 357 G HA3 0.783 4.748 3.960 0.009 0.000 0.296 357 G C -1.599 173.277 174.900 -0.040 0.000 1.306 357 G CA 0.765 45.956 45.100 0.152 0.000 0.836 357 G HN 1.838 nan 8.290 nan 0.000 0.517 358 Q N -1.894 117.911 119.800 0.008 0.000 2.472 358 Q HA 0.735 5.080 4.340 0.009 0.000 0.281 358 Q C -1.652 174.426 176.000 0.130 0.000 0.997 358 Q CA -1.019 54.693 55.803 -0.151 0.000 0.828 358 Q CB 2.310 30.993 28.738 -0.092 0.000 1.443 358 Q HN 1.068 nan 8.270 nan 0.000 0.390 359 V N 1.618 121.643 119.914 0.186 0.000 2.532 359 V HA 0.657 4.783 4.120 0.009 0.000 0.294 359 V C 0.285 176.494 176.094 0.192 0.000 1.036 359 V CA 0.225 62.683 62.300 0.264 0.000 0.876 359 V CB 0.717 32.765 31.823 0.375 0.000 1.012 359 V HN 1.088 nan 8.190 nan 0.000 0.432 360 S N 4.420 120.217 115.700 0.163 0.000 3.736 360 S HA -0.215 4.261 4.470 0.009 0.000 0.627 360 S C 1.346 176.036 174.600 0.151 0.000 2.426 360 S CA 1.653 59.960 58.200 0.178 0.000 4.022 360 S CB -1.307 62.033 63.200 0.234 0.000 0.237 360 S HN 2.117 nan 8.310 nan 0.000 0.967 361 G N 1.159 110.075 108.800 0.194 0.000 3.474 361 G HA2 0.462 4.428 3.960 0.009 0.000 0.269 361 G HA3 0.462 4.428 3.960 0.009 0.000 0.269 361 G C -0.099 174.931 174.900 0.218 0.000 1.339 361 G CA 0.491 45.696 45.100 0.176 0.000 1.258 361 G HN 0.642 nan 8.290 nan 0.000 0.560 362 M N 0.772 120.460 119.600 0.146 0.000 2.326 362 M HA 0.670 5.155 4.480 0.009 0.000 0.292 362 M C -1.461 174.620 176.300 -0.364 0.000 1.081 362 M CA -1.128 54.185 55.300 0.022 0.000 0.919 362 M CB 1.961 34.698 32.600 0.228 0.000 1.634 362 M HN 0.132 nan 8.290 nan 0.000 0.451 363 F N 1.859 121.385 119.950 -0.708 0.000 2.726 363 F HA 1.044 5.577 4.527 0.010 0.000 0.324 363 F C -0.871 174.438 175.800 -0.818 0.000 1.140 363 F CA -0.728 56.691 58.000 -0.968 0.000 0.964 363 F CB 1.356 40.048 39.000 -0.512 0.000 1.399 363 F HN 0.582 nan 8.300 nan 0.000 0.491 364 G N 0.124 108.659 108.800 -0.440 0.000 2.720 364 G HA2 0.573 4.538 3.960 0.009 0.000 0.295 364 G HA3 0.573 4.538 3.960 0.009 0.000 0.295 364 G C -2.801 172.079 174.900 -0.033 0.000 1.437 364 G CA -0.756 44.147 45.100 -0.328 0.000 0.886 364 G HN 0.947 nan 8.290 nan 0.000 0.509 365 F N 1.516 121.213 119.950 -0.423 0.000 2.617 365 F HA 0.747 5.280 4.527 0.009 0.000 0.325 365 F C -1.781 173.677 175.800 -0.571 0.000 1.179 365 F CA -1.421 56.378 58.000 -0.335 0.000 0.965 365 F CB 1.256 40.123 39.000 -0.221 0.000 1.232 365 F HN 0.343 nan 8.300 nan 0.000 0.461 366 F N 5.283 124.748 119.950 -0.809 0.000 2.492 366 F HA 0.477 5.010 4.527 0.009 0.000 0.327 366 F C -0.530 174.735 175.800 -0.892 0.000 1.079 366 F CA -0.789 56.796 58.000 -0.690 0.000 0.967 366 F CB 1.193 39.966 39.000 -0.379 0.000 1.169 366 F HN 0.227 nan 8.300 nan 0.000 0.472 367 F N 1.736 121.567 119.950 -0.199 0.000 2.573 367 F HA 0.384 4.917 4.527 0.009 0.000 0.349 367 F C 0.407 176.141 175.800 -0.109 0.000 1.213 367 F CA -0.369 57.512 58.000 -0.199 0.000 1.300 367 F CB 0.053 38.986 39.000 -0.113 0.000 1.661 367 F HN 0.294 nan 8.300 nan 0.000 0.616 368 T N -0.258 114.305 114.554 0.016 0.000 2.957 368 T HA 0.106 4.461 4.350 0.009 0.000 0.336 368 T C 0.806 175.467 174.700 -0.064 0.000 1.462 368 T CA -0.513 61.572 62.100 -0.025 0.000 1.073 368 T CB 1.352 70.167 68.868 -0.087 0.000 1.319 368 T HN 0.502 nan 8.240 nan 0.000 0.485 369 E N 2.283 122.453 120.200 -0.050 0.000 2.118 369 E HA 0.051 4.407 4.350 0.009 0.000 0.195 369 E C 1.155 177.702 176.600 -0.088 0.000 0.992 369 E CA 1.660 58.029 56.400 -0.051 0.000 0.804 369 E CB -0.532 29.146 29.700 -0.036 0.000 0.741 369 E HN 1.135 nan 8.360 nan 0.000 0.458 370 G N 1.089 109.811 108.800 -0.130 0.000 2.601 370 G HA2 -0.281 3.685 3.960 0.009 0.000 0.252 370 G HA3 -0.281 3.685 3.960 0.009 0.000 0.252 370 G C -2.124 172.693 174.900 -0.138 0.000 1.294 370 G CA 0.041 45.029 45.100 -0.187 0.000 0.912 370 G HN 0.388 nan 8.290 nan 0.000 0.574 371 P HA 0.527 nan 4.420 nan 0.000 0.276 371 P C -0.414 176.619 177.300 -0.446 0.000 1.252 371 P CA -0.379 62.546 63.100 -0.291 0.000 0.802 371 P CB 1.263 32.785 31.700 -0.297 0.000 1.035 372 V N 2.277 121.881 119.914 -0.517 0.000 2.383 372 V HA 0.130 4.256 4.120 0.009 0.000 0.275 372 V C 0.888 176.681 176.094 -0.501 0.000 1.036 372 V CA 0.145 62.125 62.300 -0.533 0.000 0.889 372 V CB 0.260 31.615 31.823 -0.780 0.000 0.985 372 V HN 0.649 nan 8.190 nan 0.000 0.459 373 H N 2.722 121.709 119.070 -0.139 0.000 2.927 373 H HA 0.272 4.834 4.556 0.009 0.000 0.255 373 H C 0.857 176.166 175.328 -0.031 0.000 0.974 373 H CA 0.244 56.241 56.048 -0.085 0.000 1.199 373 H CB 0.705 30.412 29.762 -0.092 0.000 1.447 373 H HN 0.738 nan 8.280 nan 0.000 0.467 374 N N -1.490 117.250 118.700 0.066 0.000 3.387 374 N HA -0.066 4.680 4.740 0.009 0.000 0.322 374 N C 0.096 175.656 175.510 0.084 0.000 1.588 374 N CA -0.576 52.536 53.050 0.103 0.000 0.778 374 N CB 1.101 39.659 38.487 0.120 0.000 1.883 374 N HN -0.074 nan 8.380 nan 0.000 0.628 375 Y N 0.864 121.164 120.300 -0.000 0.000 2.163 375 Y HA -0.014 4.542 4.550 0.010 0.000 0.288 375 Y C 2.153 178.039 175.900 -0.024 0.000 1.136 375 Y CA 1.886 59.973 58.100 -0.022 0.000 1.147 375 Y CB -0.398 38.050 38.460 -0.020 0.000 0.987 375 Y HN 0.479 nan 8.280 nan 0.000 0.509 376 E N 0.391 120.475 120.200 -0.193 0.000 2.118 376 E HA -0.204 4.152 4.350 0.009 0.000 0.195 376 E C 1.811 178.289 176.600 -0.203 0.000 0.992 376 E CA 1.448 57.687 56.400 -0.269 0.000 0.804 376 E CB -0.361 29.265 29.700 -0.125 0.000 0.741 376 E HN 0.581 nan 8.360 nan 0.000 0.458 377 D N 0.580 120.894 120.400 -0.145 0.000 2.084 377 D HA -0.103 4.542 4.640 0.009 0.000 0.194 377 D C 1.892 178.057 176.300 -0.225 0.000 0.990 377 D CA 1.635 55.532 54.000 -0.170 0.000 0.826 377 D CB -0.343 40.349 40.800 -0.180 0.000 0.971 377 D HN 0.160 nan 8.370 nan 0.000 0.453 378 A N 1.182 123.875 122.820 -0.212 0.000 1.940 378 A HA -0.212 4.114 4.320 0.009 0.000 0.219 378 A C 1.917 179.550 177.584 0.082 0.000 1.176 378 A CA 1.385 53.347 52.037 -0.124 0.000 0.631 378 A CB -0.476 18.653 19.000 0.216 0.000 0.814 378 A HN 0.161 nan 8.150 nan 0.000 0.446 379 K N -0.298 120.092 120.400 -0.017 0.000 2.519 379 K HA -0.077 4.248 4.320 0.009 0.000 0.196 379 K C 1.129 177.733 176.600 0.008 0.000 1.041 379 K CA 0.978 57.275 56.287 0.016 0.000 0.954 379 K CB -0.082 32.265 32.500 -0.256 0.000 0.774 379 K HN 0.475 nan 8.250 nan 0.000 0.480 380 K N 0.488 120.864 120.400 -0.040 0.000 2.404 380 K HA 0.080 4.406 4.320 0.009 0.000 0.194 380 K C 0.273 176.865 176.600 -0.014 0.000 1.023 380 K CA -0.096 56.167 56.287 -0.039 0.000 1.094 380 K CB 0.544 33.000 32.500 -0.073 0.000 0.841 380 K HN -0.045 nan 8.250 nan 0.000 0.523 381 S N 1.634 117.338 115.700 0.006 0.000 2.584 381 S HA -0.038 4.438 4.470 0.009 0.000 0.270 381 S C -0.004 174.636 174.600 0.067 0.000 1.346 381 S CA -0.367 57.860 58.200 0.044 0.000 1.018 381 S CB 0.628 63.867 63.200 0.065 0.000 0.899 381 S HN 0.140 nan 8.310 nan 0.000 0.542 382 D N 1.078 121.550 120.400 0.120 0.000 2.374 382 D HA 0.168 4.814 4.640 0.009 0.000 0.240 382 D C 0.561 176.950 176.300 0.148 0.000 1.229 382 D CA -0.372 53.686 54.000 0.096 0.000 0.895 382 D CB 0.239 41.062 40.800 0.039 0.000 1.046 382 D HN 0.181 nan 8.370 nan 0.000 0.498 383 L N 3.088 124.373 121.223 0.103 0.000 2.201 383 L HA -0.072 4.273 4.340 0.009 0.000 0.212 383 L C 2.202 179.167 176.870 0.159 0.000 1.105 383 L CA 1.184 56.096 54.840 0.120 0.000 0.775 383 L CB -0.480 41.620 42.059 0.069 0.000 0.913 383 L HN 0.491 nan 8.230 nan 0.000 0.440 384 Q N -0.439 119.420 119.800 0.098 0.000 2.137 384 Q HA -0.176 4.170 4.340 0.009 0.000 0.198 384 Q C 2.247 178.276 176.000 0.047 0.000 0.960 384 Q CA 1.098 56.943 55.803 0.070 0.000 0.847 384 Q CB 0.088 28.847 28.738 0.035 0.000 0.915 384 Q HN 0.472 nan 8.270 nan 0.000 0.448 385 K N -0.332 120.066 120.400 -0.004 0.000 2.026 385 K HA -0.159 4.167 4.320 0.009 0.000 0.208 385 K C 2.032 178.627 176.600 -0.008 0.000 1.048 385 K CA 1.200 57.383 56.287 -0.172 0.000 0.929 385 K CB -0.358 31.845 32.500 -0.495 0.000 0.713 385 K HN 0.081 nan 8.250 nan 0.000 0.439 386 F N 1.343 121.398 119.950 0.175 0.000 2.126 386 F HA -0.259 4.273 4.527 0.009 0.000 0.299 386 F C 2.547 178.504 175.800 0.262 0.000 1.096 386 F CA 2.006 60.244 58.000 0.397 0.000 1.255 386 F CB -0.702 38.444 39.000 0.242 0.000 0.997 386 F HN 0.114 nan 8.300 nan 0.000 0.479 387 S N 0.155 115.991 115.700 0.226 0.000 2.370 387 S HA -0.219 4.256 4.470 0.009 0.000 0.226 387 S C 2.198 176.812 174.600 0.023 0.000 1.033 387 S CA 1.578 59.846 58.200 0.112 0.000 1.011 387 S CB -0.351 62.923 63.200 0.124 0.000 0.852 387 S HN 0.526 nan 8.310 nan 0.000 0.457 388 R N -0.870 119.644 120.500 0.022 0.000 2.115 388 R HA 0.050 4.396 4.340 0.009 0.000 0.226 388 R C 2.080 178.370 176.300 -0.016 0.000 1.100 388 R CA 1.399 57.496 56.100 -0.005 0.000 0.980 388 R CB -0.446 29.845 30.300 -0.015 0.000 0.875 388 R HN 0.580 nan 8.270 nan 0.000 0.445 389 F N 0.964 120.810 119.950 -0.174 0.000 2.293 389 F HA -0.125 4.407 4.527 0.009 0.000 0.297 389 F C 2.373 178.016 175.800 -0.262 0.000 1.089 389 F CA 1.270 59.162 58.000 -0.179 0.000 1.377 389 F CB -0.222 38.758 39.000 -0.035 0.000 1.051 389 F HN 0.049 nan 8.300 nan 0.000 0.511 390 H N 0.098 118.838 119.070 -0.551 0.000 2.326 390 H HA -0.137 4.425 4.556 0.009 0.000 0.301 390 H C 2.322 177.393 175.328 -0.427 0.000 1.081 390 H CA 1.671 57.337 56.048 -0.637 0.000 1.334 390 H CB -0.060 29.358 29.762 -0.574 0.000 1.385 390 H HN 0.142 nan 8.280 nan 0.000 0.504 391 R N 0.660 121.014 120.500 -0.242 0.000 2.081 391 R HA -0.058 4.287 4.340 0.009 0.000 0.235 391 R C 2.647 178.758 176.300 -0.316 0.000 1.131 391 R CA 1.548 57.522 56.100 -0.211 0.000 0.960 391 R CB -1.160 29.103 30.300 -0.062 0.000 0.856 391 R HN 0.446 nan 8.270 nan 0.000 0.436 392 G N -0.030 108.588 108.800 -0.302 0.000 2.421 392 G HA2 -0.232 3.733 3.960 0.009 0.000 0.216 392 G HA3 -0.232 3.733 3.960 0.009 0.000 0.216 392 G C 1.260 175.935 174.900 -0.376 0.000 1.171 392 G CA 0.954 45.881 45.100 -0.288 0.000 0.775 392 G HN 0.200 nan 8.290 nan 0.000 0.543 393 M N -0.131 119.141 119.600 -0.547 0.000 2.213 393 M HA 0.066 4.551 4.480 0.009 0.000 0.263 393 M C 2.449 178.534 176.300 -0.359 0.000 1.062 393 M CA 0.660 55.651 55.300 -0.514 0.000 1.105 393 M CB -1.088 31.061 32.600 -0.751 0.000 1.385 393 M HN 0.237 nan 8.290 nan 0.000 0.417 394 L N 0.813 121.776 121.223 -0.433 0.000 2.056 394 L HA -0.142 4.203 4.340 0.009 0.000 0.207 394 L C 2.095 178.740 176.870 -0.376 0.000 1.078 394 L CA 1.850 56.523 54.840 -0.278 0.000 0.749 394 L CB -0.565 41.292 42.059 -0.337 0.000 0.901 394 L HN 0.339 nan 8.230 nan 0.000 0.433 395 E N -1.420 118.385 120.200 -0.659 0.000 2.347 395 E HA -0.218 4.138 4.350 0.009 0.000 0.196 395 E C 1.647 178.066 176.600 -0.301 0.000 1.008 395 E CA 0.458 56.349 56.400 -0.847 0.000 0.852 395 E CB 0.021 29.358 29.700 -0.604 0.000 0.783 395 E HN 0.412 nan 8.360 nan 0.000 0.505 396 Q N -0.356 119.321 119.800 -0.206 0.000 2.360 396 Q HA 0.113 4.459 4.340 0.009 0.000 0.202 396 Q C 0.603 176.573 176.000 -0.051 0.000 0.915 396 Q CA 0.552 56.291 55.803 -0.106 0.000 0.943 396 Q CB 0.796 29.463 28.738 -0.117 0.000 1.064 396 Q HN 0.318 nan 8.270 nan 0.000 0.511 397 G N 0.371 109.163 108.800 -0.013 0.000 2.171 397 G HA2 -0.178 3.787 3.960 0.009 0.000 0.238 397 G HA3 -0.178 3.787 3.960 0.009 0.000 0.238 397 G C -0.291 174.700 174.900 0.152 0.000 1.039 397 G CA 0.087 45.199 45.100 0.018 0.000 0.759 397 G HN 0.215 nan 8.290 nan 0.000 0.501 398 I N 0.035 120.715 120.570 0.183 0.000 2.436 398 I HA 0.411 4.587 4.170 0.009 0.000 0.289 398 I C -0.471 175.775 176.117 0.216 0.000 1.010 398 I CA -1.739 59.679 61.300 0.196 0.000 1.098 398 I CB 1.551 39.588 38.000 0.061 0.000 1.266 398 I HN 0.132 nan 8.210 nan 0.000 0.434 399 Y N 7.138 127.522 120.300 0.140 0.000 2.342 399 Y HA 0.624 5.179 4.550 0.009 0.000 0.338 399 Y C -0.918 175.049 175.900 0.113 0.000 0.965 399 Y CA -0.364 57.749 58.100 0.022 0.000 1.159 399 Y CB 1.051 39.480 38.460 -0.052 0.000 1.157 399 Y HN 0.420 nan 8.280 nan 0.000 0.486 400 L N 4.770 125.783 121.223 -0.350 0.000 2.323 400 L HA 0.776 5.122 4.340 0.009 0.000 0.265 400 L C -0.039 176.640 176.870 -0.319 0.000 1.012 400 L CA -1.617 53.120 54.840 -0.172 0.000 0.820 400 L CB 1.688 43.733 42.059 -0.022 0.000 1.334 400 L HN 0.675 nan 8.230 nan 0.000 0.427 401 A N 2.225 124.885 122.820 -0.266 0.000 2.546 401 A HA 0.243 4.569 4.320 0.009 0.000 0.243 401 A C -1.970 175.465 177.584 -0.248 0.000 1.063 401 A CA -0.701 51.158 52.037 -0.297 0.000 0.757 401 A CB -0.569 18.305 19.000 -0.209 0.000 0.991 401 A HN 0.491 nan 8.150 nan 0.000 0.503 402 P HA 0.110 nan 4.420 nan 0.000 0.232 402 P C -0.393 176.703 177.300 -0.341 0.000 1.738 402 P CA 0.549 63.191 63.100 -0.763 0.000 0.948 402 P CB -0.263 30.785 31.700 -1.086 0.000 1.943 403 S N 0.515 116.077 115.700 -0.230 0.000 2.580 403 S HA 0.163 4.638 4.470 0.009 0.000 0.281 403 S C 0.507 174.587 174.600 -0.868 0.000 1.129 403 S CA -0.434 57.542 58.200 -0.373 0.000 0.862 403 S CB 1.537 64.654 63.200 -0.138 0.000 1.090 403 S HN 0.002 nan 8.310 nan 0.000 0.451 404 Q N 2.136 121.138 119.800 -1.329 0.000 2.378 404 Q HA 0.294 4.640 4.340 0.009 0.000 0.205 404 Q C -0.052 175.302 176.000 -1.076 0.000 0.954 404 Q CA 1.592 56.451 55.803 -1.573 0.000 0.901 404 Q CB -0.196 27.639 28.738 -1.505 0.000 0.981 404 Q HN 0.693 nan 8.270 nan 0.000 0.483 405 F N 1.128 120.890 119.950 -0.314 0.000 2.898 405 F HA 0.403 4.935 4.527 0.009 0.000 0.290 405 F C -0.157 175.555 175.800 -0.147 0.000 1.195 405 F CA -0.325 57.581 58.000 -0.157 0.000 1.387 405 F CB 0.223 39.181 39.000 -0.070 0.000 0.976 405 F HN -0.160 nan 8.300 nan 0.000 0.510 406 E N 0.528 120.662 120.200 -0.112 0.000 2.292 406 E HA 0.593 4.949 4.350 0.009 0.000 0.272 406 E C -0.495 175.962 176.600 -0.239 0.000 0.881 406 E CA -0.683 55.682 56.400 -0.058 0.000 0.754 406 E CB 2.493 32.252 29.700 0.099 0.000 1.201 406 E HN 0.089 nan 8.360 nan 0.000 0.425 407 A N 1.674 124.346 122.820 -0.246 0.000 2.386 407 A HA 0.625 4.951 4.320 0.009 0.000 0.246 407 A C 0.537 177.520 177.584 -1.002 0.000 1.089 407 A CA 0.406 52.141 52.037 -0.505 0.000 0.790 407 A CB 0.371 19.209 19.000 -0.269 0.000 1.042 407 A HN 0.516 nan 8.150 nan 0.000 0.497 408 G N -0.884 107.070 108.800 -1.411 0.000 2.432 408 G HA2 0.625 4.591 3.960 0.009 0.000 0.331 408 G HA3 0.625 4.591 3.960 0.009 0.000 0.331 408 G C -1.042 173.089 174.900 -1.282 0.000 1.170 408 G CA -0.473 43.738 45.100 -1.481 0.000 0.943 408 G HN 0.404 nan 8.290 nan 0.000 0.483 409 F N -0.476 119.429 119.950 -0.075 0.000 2.546 409 F HA 0.681 5.214 4.527 0.010 0.000 0.320 409 F C 0.618 176.496 175.800 0.131 0.000 1.076 409 F CA -0.806 57.224 58.000 0.050 0.000 0.928 409 F CB 2.725 41.730 39.000 0.008 0.000 1.189 409 F HN 0.349 nan 8.300 nan 0.000 0.465 410 T N 0.769 115.448 114.554 0.208 0.000 2.924 410 T HA 0.698 5.054 4.350 0.009 0.000 0.291 410 T C -0.726 173.903 174.700 -0.118 0.000 1.045 410 T CA -0.549 61.442 62.100 -0.181 0.000 1.015 410 T CB 1.557 70.384 68.868 -0.069 0.000 1.103 410 T HN 0.786 nan 8.240 nan 0.000 0.496 411 S N 1.303 116.900 115.700 -0.172 0.000 2.667 411 S HA 0.530 5.005 4.470 0.009 0.000 0.292 411 S C 0.744 175.477 174.600 0.221 0.000 1.126 411 S CA -0.896 57.374 58.200 0.118 0.000 0.881 411 S CB 0.768 64.079 63.200 0.185 0.000 1.132 411 S HN 0.554 nan 8.310 nan 0.000 0.492 412 L N 0.700 122.025 121.223 0.169 0.000 2.551 412 L HA 0.141 4.487 4.340 0.009 0.000 0.228 412 L C 2.493 179.439 176.870 0.127 0.000 1.153 412 L CA 1.012 55.953 54.840 0.168 0.000 0.851 412 L CB -0.665 41.411 42.059 0.030 0.000 0.959 412 L HN 0.911 nan 8.230 nan 0.000 0.451 413 A N -1.819 121.088 122.820 0.145 0.000 2.132 413 A HA -0.003 4.323 4.320 0.009 0.000 0.213 413 A C 0.496 178.090 177.584 0.018 0.000 1.154 413 A CA 0.059 52.127 52.037 0.051 0.000 0.753 413 A CB -0.400 18.599 19.000 -0.002 0.000 0.826 413 A HN 0.295 nan 8.150 nan 0.000 0.469 414 H N 0.855 119.931 119.070 0.011 0.000 2.815 414 H HA 0.375 4.936 4.556 0.009 0.000 0.350 414 H C 0.887 176.295 175.328 0.133 0.000 1.080 414 H CA 1.298 57.341 56.048 -0.008 0.000 1.433 414 H CB 0.721 30.487 29.762 0.007 0.000 1.432 414 H HN 0.368 nan 8.280 nan 0.000 0.592 415 T N -0.872 113.783 114.554 0.168 0.000 2.940 415 T HA 0.248 4.603 4.350 0.009 0.000 0.288 415 T C 1.085 175.876 174.700 0.150 0.000 1.045 415 T CA -0.986 61.235 62.100 0.201 0.000 1.018 415 T CB 1.644 70.586 68.868 0.124 0.000 1.151 415 T HN 0.512 nan 8.240 nan 0.000 0.529 416 E N 0.343 120.623 120.200 0.133 0.000 2.118 416 E HA -0.143 4.213 4.350 0.009 0.000 0.195 416 E C 1.921 178.558 176.600 0.062 0.000 0.992 416 E CA 1.808 58.249 56.400 0.069 0.000 0.804 416 E CB -0.191 29.546 29.700 0.061 0.000 0.741 416 E HN 0.834 nan 8.360 nan 0.000 0.458 417 E N 0.428 120.672 120.200 0.073 0.000 2.058 417 E HA -0.206 4.150 4.350 0.009 0.000 0.194 417 E C 1.618 178.263 176.600 0.075 0.000 0.997 417 E CA 1.329 57.769 56.400 0.066 0.000 0.801 417 E CB -0.141 29.603 29.700 0.073 0.000 0.746 417 E HN 0.296 nan 8.360 nan 0.000 0.450 418 D N 0.823 121.277 120.400 0.089 0.000 2.144 418 D HA -0.131 4.514 4.640 0.009 0.000 0.199 418 D C 1.986 178.371 176.300 0.141 0.000 0.984 418 D CA 0.768 54.828 54.000 0.100 0.000 0.834 418 D CB -0.075 40.730 40.800 0.007 0.000 0.955 418 D HN 0.132 nan 8.370 nan 0.000 0.465 419 I N 1.779 122.422 120.570 0.121 0.000 2.142 419 I HA -0.202 3.973 4.170 0.009 0.000 0.240 419 I C 1.878 178.006 176.117 0.017 0.000 1.078 419 I CA 1.223 62.566 61.300 0.071 0.000 1.343 419 I CB -1.045 36.959 38.000 0.007 0.000 1.046 419 I HN -0.061 nan 8.210 nan 0.000 0.405 420 D N 1.079 121.490 120.400 0.017 0.000 2.149 420 D HA -0.133 4.512 4.640 0.009 0.000 0.198 420 D C 2.201 178.504 176.300 0.006 0.000 0.990 420 D CA 1.621 55.622 54.000 0.002 0.000 0.839 420 D CB -0.030 40.775 40.800 0.008 0.000 0.948 420 D HN 0.332 nan 8.370 nan 0.000 0.460 421 A N 0.213 123.052 122.820 0.030 0.000 2.015 421 A HA -0.102 4.223 4.320 0.009 0.000 0.219 421 A C 2.298 179.896 177.584 0.022 0.000 1.163 421 A CA 1.614 53.669 52.037 0.029 0.000 0.646 421 A CB -0.524 18.506 19.000 0.050 0.000 0.806 421 A HN 0.198 nan 8.150 nan 0.000 0.448 422 T N 0.404 114.976 114.554 0.031 0.000 2.812 422 T HA -0.009 4.346 4.350 0.009 0.000 0.264 422 T C 1.807 176.464 174.700 -0.071 0.000 1.042 422 T CA 1.238 63.334 62.100 -0.006 0.000 1.140 422 T CB -0.316 68.535 68.868 -0.027 0.000 0.870 422 T HN 0.369 nan 8.240 nan 0.000 0.445 423 L N 0.988 122.166 121.223 -0.076 0.000 2.017 423 L HA -0.068 4.278 4.340 0.009 0.000 0.208 423 L C 3.120 179.962 176.870 -0.047 0.000 1.073 423 L CA 1.245 56.035 54.840 -0.082 0.000 0.745 423 L CB -0.764 41.248 42.059 -0.079 0.000 0.894 423 L HN 0.245 nan 8.230 nan 0.000 0.432 424 A N 0.061 122.863 122.820 -0.030 0.000 1.940 424 A HA -0.192 4.134 4.320 0.009 0.000 0.219 424 A C 2.477 180.048 177.584 -0.020 0.000 1.176 424 A CA 1.903 53.929 52.037 -0.018 0.000 0.631 424 A CB -0.613 18.381 19.000 -0.011 0.000 0.814 424 A HN 0.433 nan 8.150 nan 0.000 0.446 425 A N -0.574 122.229 122.820 -0.030 0.000 1.970 425 A HA 0.340 4.665 4.320 0.009 0.000 0.216 425 A C 2.431 179.990 177.584 -0.042 0.000 1.170 425 A CA 1.548 53.559 52.037 -0.044 0.000 0.645 425 A CB -0.783 18.181 19.000 -0.059 0.000 0.816 425 A HN 0.956 nan 8.150 nan 0.000 0.447 426 A N -0.091 122.710 122.820 -0.031 0.000 1.930 426 A HA -0.123 4.203 4.320 0.009 0.000 0.217 426 A C 2.216 179.841 177.584 0.068 0.000 1.175 426 A CA 1.602 53.663 52.037 0.039 0.000 0.627 426 A CB -0.461 18.533 19.000 -0.010 0.000 0.815 426 A HN 0.524 nan 8.150 nan 0.000 0.443 427 R N -0.775 119.740 120.500 0.024 0.000 2.073 427 R HA -0.120 4.225 4.340 0.009 0.000 0.234 427 R C 2.196 178.520 176.300 0.040 0.000 1.134 427 R CA 2.104 58.223 56.100 0.032 0.000 0.952 427 R CB -0.575 29.731 30.300 0.010 0.000 0.850 427 R HN 0.490 nan 8.270 nan 0.000 0.433 428 T N 0.213 114.779 114.554 0.019 0.000 2.708 428 T HA -0.108 4.247 4.350 0.009 0.000 0.266 428 T C 1.808 176.522 174.700 0.023 0.000 1.037 428 T CA 1.534 63.641 62.100 0.011 0.000 1.146 428 T CB -0.138 68.724 68.868 -0.011 0.000 0.865 428 T HN 0.040 nan 8.240 nan 0.000 0.435 429 V N 1.505 121.435 119.914 0.027 0.000 2.307 429 V HA -0.101 4.025 4.120 0.009 0.000 0.245 429 V C 2.493 178.660 176.094 0.122 0.000 1.045 429 V CA 1.505 63.830 62.300 0.041 0.000 1.024 429 V CB -0.556 31.258 31.823 -0.016 0.000 0.651 429 V HN 0.479 nan 8.190 nan 0.000 0.449 430 M N -0.411 119.298 119.600 0.181 0.000 2.374 430 M HA -0.108 4.377 4.480 0.009 0.000 0.264 430 M C 2.268 178.695 176.300 0.211 0.000 1.067 430 M CA 1.110 56.532 55.300 0.202 0.000 1.103 430 M CB -0.474 32.261 32.600 0.225 0.000 1.402 430 M HN 0.292 nan 8.290 nan 0.000 0.444 431 S N 0.573 116.347 115.700 0.123 0.000 2.469 431 S HA -0.018 4.458 4.470 0.009 0.000 0.238 431 S C 1.414 176.059 174.600 0.075 0.000 0.998 431 S CA 0.992 59.240 58.200 0.081 0.000 0.957 431 S CB -0.163 63.064 63.200 0.044 0.000 0.764 431 S HN 0.544 nan 8.310 nan 0.000 0.514 432 A N 0.190 123.059 122.820 0.082 0.000 3.110 432 A HA 0.717 5.043 4.320 0.009 0.000 0.206 432 A C 0.348 177.979 177.584 0.078 0.000 2.150 432 A CA -0.270 51.802 52.037 0.057 0.000 1.708 432 A CB -0.471 18.546 19.000 0.029 0.000 1.207 432 A HN 0.286 nan 8.150 nan 0.000 0.367 433 L N 0.000 121.245 121.223 0.036 0.000 2.949 433 L HA 0.000 4.346 4.340 0.009 0.000 0.249 433 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 433 L CB 0.000 41.989 42.059 -0.118 0.000 0.961 433 L HN 0.000 nan 8.230 nan 0.000 0.502