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 2xmb_1_A DATA FIRST_RESID 3 DATA SEQUENCE DIIIATKNGK VRGMQLTVFG GTVTAFLGIP YAQPPLGRLR FKKPQSLTKW DATA SEQUENCE SDIWNATKYA NScCQNIDQS FPGFHGSEMW NPNTDLSEDc LYLNVWIPAP DATA SEQUENCE KPKNATVLIW IYGGHFQTGT SSLHVYDGKF LARVERVIVV SMNYRVGALG DATA SEQUENCE FLALPGNPEA PGNMGLFDQQ LALQWVQKNI AAFGGNPKSV TLFGESAGAA DATA SEQUENCE SVSLHLLSPG SHSLFTRAIL QSGSFNAPWA VTSLYEARNR TLNLAKLTGc DATA SEQUENCE SRENETEIIK cLRNKDPQEI LLNEAFVVPY GTPLSVNFGP TVDGDFLTDM DATA SEQUENCE PDILLELGQF KKTQILVGVN KDEGTAFLVY GAPGFSKDNN SIITRKEFQE DATA SEQUENCE GLKIFFPGVS EFGKESILFH YTDWVDDQRP ENYREALGDV VGDYNFIcPA DATA SEQUENCE LEFTKKFSEW GNNAFFYYFE HRSSKLPWPE WMGVMHGYEI EFVFGLPLER DATA SEQUENCE RDQYTKAEEI LSRSIVKRWA NFAKYGNPQE TQNQSTSWPV FKSTEQKYLT DATA SEQUENCE LNTESTRIMT KLRAQQcRFW TSFFPKV 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.320 176.300 0.033 0.000 2.045 3 D CA 0.000 54.011 54.000 0.018 0.000 0.868 3 D CB 0.000 40.815 40.800 0.025 0.000 0.688 4 I N 3.600 124.192 120.570 0.037 0.000 2.388 4 I HA 0.466 4.635 4.170 -0.002 0.000 0.281 4 I C 0.058 176.277 176.117 0.170 0.000 1.046 4 I CA -0.454 60.895 61.300 0.082 0.000 1.187 4 I CB 0.730 38.756 38.000 0.044 0.000 1.351 4 I HN 0.269 nan 8.210 nan 0.000 0.472 5 I N 6.004 126.668 120.570 0.158 0.000 2.389 5 I HA 0.463 4.632 4.170 -0.002 0.000 0.288 5 I C -0.658 175.521 176.117 0.104 0.000 0.999 5 I CA -0.565 60.840 61.300 0.175 0.000 1.129 5 I CB 1.685 39.758 38.000 0.121 0.000 1.288 5 I HN 0.288 nan 8.210 nan 0.000 0.444 6 I N 5.259 125.869 120.570 0.067 0.000 2.406 6 I HA 0.383 4.552 4.170 -0.002 0.000 0.290 6 I C 0.465 176.494 176.117 -0.147 0.000 0.999 6 I CA -0.644 60.538 61.300 -0.197 0.000 1.124 6 I CB 1.831 39.398 38.000 -0.722 0.000 1.289 6 I HN 0.545 nan 8.210 nan 0.000 0.441 7 A N 5.487 128.214 122.820 -0.155 0.000 2.410 7 A HA 0.482 4.801 4.320 -0.002 0.000 0.292 7 A C 0.711 178.204 177.584 -0.151 0.000 1.232 7 A CA -0.212 51.758 52.037 -0.112 0.000 0.893 7 A CB -0.319 18.621 19.000 -0.100 0.000 1.131 7 A HN 0.804 nan 8.150 nan 0.000 0.530 8 T N 0.191 114.689 114.554 -0.093 0.000 2.862 8 T HA 0.333 4.681 4.350 -0.002 0.000 0.276 8 T C 1.103 175.705 174.700 -0.163 0.000 0.974 8 T CA -0.642 61.408 62.100 -0.083 0.000 0.966 8 T CB 0.750 69.685 68.868 0.112 0.000 1.072 8 T HN 0.482 nan 8.240 nan 0.000 0.538 9 K N 0.674 120.963 120.400 -0.184 0.000 2.113 9 K HA -0.111 4.208 4.320 -0.002 0.000 0.208 9 K C 1.612 178.074 176.600 -0.230 0.000 1.047 9 K CA 1.382 57.559 56.287 -0.183 0.000 0.928 9 K CB -0.338 32.060 32.500 -0.171 0.000 0.716 9 K HN 0.551 nan 8.250 nan 0.000 0.446 10 N N -0.238 118.273 118.700 -0.315 0.000 2.373 10 N HA 0.030 4.768 4.740 -0.002 0.000 0.181 10 N C 0.791 175.602 175.510 -1.165 0.000 1.082 10 N CA 0.720 53.418 53.050 -0.586 0.000 0.885 10 N CB 1.209 39.396 38.487 -0.499 0.000 0.977 10 N HN 0.265 nan 8.380 nan 0.000 0.462 11 G N 0.320 108.579 108.800 -0.903 0.000 2.369 11 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.307 11 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.307 11 G C -1.575 173.160 174.900 -0.274 0.000 1.327 11 G CA -0.972 43.641 45.100 -0.811 0.000 0.963 11 G HN 0.015 nan 8.290 nan 0.000 0.590 12 K N -0.656 119.787 120.400 0.073 0.000 2.202 12 K HA 0.593 4.912 4.320 -0.002 0.000 0.264 12 K C 0.377 177.295 176.600 0.530 0.000 1.010 12 K CA -0.352 56.084 56.287 0.248 0.000 0.940 12 K CB 1.739 34.355 32.500 0.193 0.000 0.983 12 K HN 1.125 nan 8.250 nan 0.000 0.475 13 V N -0.923 119.260 119.914 0.449 0.000 2.735 13 V HA 0.550 4.669 4.120 -0.002 0.000 0.310 13 V C -0.723 175.681 176.094 0.517 0.000 1.061 13 V CA -1.155 61.491 62.300 0.576 0.000 0.913 13 V CB 1.744 33.937 31.823 0.617 0.000 1.005 13 V HN 0.812 nan 8.190 nan 0.000 0.428 14 R N 2.232 123.011 120.500 0.465 0.000 2.346 14 R HA 0.748 5.087 4.340 -0.002 0.000 0.311 14 R C 0.231 176.676 176.300 0.241 0.000 0.983 14 R CA 0.172 56.466 56.100 0.324 0.000 0.880 14 R CB 1.530 31.927 30.300 0.161 0.000 1.100 14 R HN 1.175 nan 8.270 nan 0.000 0.453 15 G N 3.157 111.920 108.800 -0.063 0.000 2.753 15 G HA2 0.583 4.541 3.960 -0.002 0.000 0.285 15 G HA3 0.583 4.541 3.960 -0.002 0.000 0.285 15 G C -0.557 174.085 174.900 -0.430 0.000 1.344 15 G CA -0.884 43.735 45.100 -0.803 0.000 1.050 15 G HN 0.653 nan 8.290 nan 0.000 0.532 16 M N -1.502 117.825 119.600 -0.455 0.000 2.618 16 M HA 0.562 5.041 4.480 -0.002 0.000 0.281 16 M C -1.391 174.786 176.300 -0.206 0.000 1.267 16 M CA -1.073 54.081 55.300 -0.245 0.000 0.845 16 M CB 2.263 34.753 32.600 -0.183 0.000 1.732 16 M HN 0.239 nan 8.290 nan 0.000 0.461 17 Q N 1.971 121.699 119.800 -0.121 0.000 2.230 17 Q HA 0.721 5.059 4.340 -0.002 0.000 0.253 17 Q C -1.320 174.642 176.000 -0.063 0.000 0.919 17 Q CA -0.409 55.349 55.803 -0.075 0.000 0.908 17 Q CB 2.614 31.324 28.738 -0.046 0.000 1.245 17 Q HN 0.726 nan 8.270 nan 0.000 0.437 18 L N 1.050 122.244 121.223 -0.049 0.000 2.362 18 L HA 0.487 4.825 4.340 -0.002 0.000 0.271 18 L C -0.124 176.710 176.870 -0.060 0.000 1.002 18 L CA -0.851 53.955 54.840 -0.057 0.000 0.818 18 L CB 2.164 44.187 42.059 -0.060 0.000 1.298 18 L HN 0.467 nan 8.230 nan 0.000 0.420 19 T N 2.055 116.571 114.554 -0.063 0.000 2.743 19 T HA 0.492 4.841 4.350 -0.002 0.000 0.293 19 T C -0.213 174.423 174.700 -0.107 0.000 0.945 19 T CA -0.355 61.712 62.100 -0.054 0.000 1.030 19 T CB 1.207 70.060 68.868 -0.025 0.000 0.912 19 T HN 0.233 nan 8.240 nan 0.000 0.483 20 V N 4.555 124.392 119.914 -0.128 0.000 2.569 20 V HA 0.362 4.480 4.120 -0.002 0.000 0.301 20 V C -0.120 175.885 176.094 -0.149 0.000 1.044 20 V CA -1.131 60.983 62.300 -0.310 0.000 0.874 20 V CB 0.717 32.262 31.823 -0.463 0.000 1.002 20 V HN 1.069 nan 8.190 nan 0.000 0.424 21 F N 3.581 123.576 119.950 0.076 0.000 2.907 21 F HA -0.246 4.279 4.527 -0.002 0.000 0.244 21 F C 1.647 177.474 175.800 0.045 0.000 1.007 21 F CA 0.729 58.770 58.000 0.068 0.000 0.872 21 F CB -1.118 37.930 39.000 0.079 0.000 0.767 21 F HN 1.030 nan 8.300 nan 0.000 0.837 22 G N -0.650 108.259 108.800 0.182 0.000 2.148 22 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.254 22 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.254 22 G C 0.471 175.426 174.900 0.091 0.000 0.981 22 G CA 0.095 45.265 45.100 0.116 0.000 0.670 22 G HN 1.391 nan 8.290 nan 0.000 0.528 23 G N -2.098 106.753 108.800 0.085 0.000 3.243 23 G HA2 0.802 4.761 3.960 -0.002 0.000 0.248 23 G HA3 0.802 4.761 3.960 -0.002 0.000 0.248 23 G C -0.795 174.120 174.900 0.025 0.000 1.267 23 G CA 0.460 45.595 45.100 0.059 0.000 0.906 23 G HN 0.749 nan 8.290 nan 0.000 0.592 24 T N -0.462 114.106 114.554 0.024 0.000 2.900 24 T HA 0.613 4.961 4.350 -0.002 0.000 0.295 24 T C -1.021 173.689 174.700 0.018 0.000 1.044 24 T CA -0.274 61.831 62.100 0.008 0.000 0.995 24 T CB 2.014 70.892 68.868 0.017 0.000 1.072 24 T HN 0.407 nan 8.240 nan 0.000 0.473 25 V N 2.324 122.242 119.914 0.007 0.000 2.604 25 V HA 0.539 4.657 4.120 -0.002 0.000 0.305 25 V C 0.056 176.186 176.094 0.060 0.000 1.043 25 V CA -0.821 61.511 62.300 0.054 0.000 0.888 25 V CB 2.253 34.099 31.823 0.038 0.000 0.995 25 V HN 1.015 nan 8.190 nan 0.000 0.429 26 T N 3.726 118.337 114.554 0.095 0.000 2.837 26 T HA 0.723 5.072 4.350 -0.002 0.000 0.285 26 T C -0.043 174.663 174.700 0.010 0.000 0.984 26 T CA -0.244 61.867 62.100 0.020 0.000 1.049 26 T CB 1.449 70.365 68.868 0.081 0.000 0.947 26 T HN 0.976 nan 8.240 nan 0.000 0.472 27 A N 2.709 125.393 122.820 -0.227 0.000 2.371 27 A HA 0.793 5.112 4.320 -0.002 0.000 0.311 27 A C -1.224 176.026 177.584 -0.556 0.000 1.068 27 A CA -0.753 51.083 52.037 -0.336 0.000 0.744 27 A CB 0.771 19.577 19.000 -0.323 0.000 1.239 27 A HN 0.740 nan 8.150 nan 0.000 0.435 28 F N 2.523 122.320 119.950 -0.255 0.000 2.366 28 F HA 0.450 4.975 4.527 -0.002 0.000 0.366 28 F C -0.156 175.460 175.800 -0.307 0.000 1.096 28 F CA -0.310 57.605 58.000 -0.141 0.000 1.060 28 F CB 1.413 40.431 39.000 0.029 0.000 1.282 28 F HN 0.344 nan 8.300 nan 0.000 0.450 29 L N 2.767 123.883 121.223 -0.179 0.000 2.295 29 L HA 0.622 4.961 4.340 -0.002 0.000 0.285 29 L C 0.867 177.721 176.870 -0.026 0.000 1.035 29 L CA -0.817 53.863 54.840 -0.266 0.000 0.806 29 L CB 1.456 43.220 42.059 -0.493 0.000 1.214 29 L HN 0.870 nan 8.230 nan 0.000 0.426 30 G N 3.737 112.566 108.800 0.048 0.000 2.256 30 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.272 30 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.272 30 G C -0.136 174.935 174.900 0.284 0.000 1.076 30 G CA -0.422 44.777 45.100 0.165 0.000 0.882 30 G HN 0.508 nan 8.290 nan 0.000 0.497 31 I N 1.989 122.615 120.570 0.093 0.000 2.471 31 I HA 0.220 4.389 4.170 -0.002 0.000 0.286 31 I C -1.244 174.738 176.117 -0.226 0.000 1.079 31 I CA -2.062 59.153 61.300 -0.142 0.000 1.398 31 I CB 1.004 38.845 38.000 -0.266 0.000 1.403 31 I HN 0.026 nan 8.210 nan 0.000 0.530 32 P HA 0.023 nan 4.420 nan 0.000 0.275 32 P C -0.799 176.248 177.300 -0.421 0.000 1.228 32 P CA 0.184 62.860 63.100 -0.706 0.000 0.786 32 P CB 0.528 31.687 31.700 -0.901 0.000 0.927 33 Y N -0.011 120.009 120.300 -0.466 0.000 2.610 33 Y HA 0.750 5.299 4.550 -0.002 0.000 0.254 33 Y C -0.221 175.611 175.900 -0.114 0.000 1.110 33 Y CA -0.737 57.197 58.100 -0.277 0.000 1.238 33 Y CB 0.150 38.403 38.460 -0.347 0.000 1.322 33 Y HN 0.498 nan 8.280 nan 0.000 0.547 34 A N 0.484 123.012 122.820 -0.487 0.000 2.612 34 A HA 0.446 4.764 4.320 -0.002 0.000 0.293 34 A C -1.356 176.042 177.584 -0.310 0.000 1.075 34 A CA -0.988 50.854 52.037 -0.325 0.000 0.680 34 A CB 1.091 19.843 19.000 -0.412 0.000 1.279 34 A HN 0.244 nan 8.150 nan 0.000 0.411 35 Q N 0.912 120.610 119.800 -0.171 0.000 2.286 35 Q HA 0.245 4.584 4.340 -0.002 0.000 0.290 35 Q C -2.179 173.715 176.000 -0.177 0.000 1.049 35 Q CA -1.084 54.640 55.803 -0.131 0.000 0.923 35 Q CB 0.190 28.884 28.738 -0.073 0.000 1.183 35 Q HN 0.393 nan 8.270 nan 0.000 0.383 36 P HA -0.034 nan 4.420 nan 0.000 0.261 36 P C -2.431 174.805 177.300 -0.107 0.000 1.183 36 P CA -0.731 62.287 63.100 -0.136 0.000 0.761 36 P CB 0.196 31.862 31.700 -0.056 0.000 0.785 37 P HA 0.140 nan 4.420 nan 0.000 0.219 37 P C -0.760 176.470 177.300 -0.116 0.000 1.832 37 P CA 0.255 63.288 63.100 -0.112 0.000 1.014 37 P CB 0.039 31.665 31.700 -0.123 0.000 1.939 38 L N -0.178 120.991 121.223 -0.089 0.000 2.332 38 L HA 0.703 5.041 4.340 -0.002 0.000 0.269 38 L C 1.548 178.374 176.870 -0.073 0.000 1.016 38 L CA -0.518 54.272 54.840 -0.084 0.000 0.809 38 L CB 0.820 42.848 42.059 -0.052 0.000 1.280 38 L HN 0.325 nan 8.230 nan 0.000 0.447 39 G N 1.802 110.559 108.800 -0.072 0.000 2.574 39 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.301 39 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.301 39 G C 0.856 175.728 174.900 -0.048 0.000 1.166 39 G CA 0.775 45.846 45.100 -0.048 0.000 0.971 39 G HN 0.934 nan 8.290 nan 0.000 0.542 40 R N 1.127 121.610 120.500 -0.028 0.000 2.280 40 R HA 0.312 4.650 4.340 -0.002 0.000 0.207 40 R C 2.388 178.675 176.300 -0.021 0.000 1.043 40 R CA 1.624 57.717 56.100 -0.012 0.000 1.006 40 R CB -0.331 29.967 30.300 -0.004 0.000 0.885 40 R HN 0.510 nan 8.270 nan 0.000 0.467 41 L N 0.606 121.800 121.223 -0.048 0.000 2.509 41 L HA 0.170 4.509 4.340 -0.002 0.000 0.222 41 L C 1.308 178.119 176.870 -0.098 0.000 1.123 41 L CA -0.249 54.555 54.840 -0.059 0.000 0.856 41 L CB -0.231 41.791 42.059 -0.063 0.000 0.985 41 L HN 0.124 nan 8.230 nan 0.000 0.456 42 R N 0.721 121.122 120.500 -0.164 0.000 2.537 42 R HA -0.110 4.228 4.340 -0.002 0.000 0.281 42 R C 0.082 176.210 176.300 -0.287 0.000 0.988 42 R CA 0.385 56.266 56.100 -0.367 0.000 1.077 42 R CB 0.103 30.086 30.300 -0.527 0.000 0.932 42 R HN 0.126 nan 8.270 nan 0.000 0.409 43 F N -0.066 119.848 119.950 -0.060 0.000 2.705 43 F HA -0.323 4.202 4.527 -0.002 0.000 0.413 43 F C 0.236 175.999 175.800 -0.061 0.000 0.588 43 F CA 1.102 59.062 58.000 -0.067 0.000 1.187 43 F CB -1.359 37.606 39.000 -0.060 0.000 1.737 43 F HN 0.572 nan 8.300 nan 0.000 0.285 44 K N 1.342 121.779 120.400 0.062 0.000 2.098 44 K HA 0.411 4.730 4.320 -0.002 0.000 0.257 44 K C 0.508 177.091 176.600 -0.028 0.000 0.999 44 K CA -0.933 55.362 56.287 0.014 0.000 0.924 44 K CB 0.834 33.328 32.500 -0.010 0.000 1.028 44 K HN 0.008 nan 8.250 nan 0.000 0.466 45 K N 2.447 122.805 120.400 -0.070 0.000 2.518 45 K HA 0.002 4.321 4.320 -0.002 0.000 0.276 45 K C -2.155 174.396 176.600 -0.081 0.000 0.974 45 K CA -0.956 55.258 56.287 -0.122 0.000 0.986 45 K CB -0.035 32.274 32.500 -0.319 0.000 0.901 45 K HN 0.372 nan 8.250 nan 0.000 0.497 46 P HA -0.029 nan 4.420 nan 0.000 0.271 46 P C -1.014 176.262 177.300 -0.040 0.000 1.216 46 P CA 0.071 63.148 63.100 -0.040 0.000 0.771 46 P CB 0.809 32.516 31.700 0.012 0.000 0.864 47 Q N 1.023 120.793 119.800 -0.050 0.000 2.215 47 Q HA 0.351 4.690 4.340 -0.002 0.000 0.256 47 Q C 0.564 176.553 176.000 -0.018 0.000 0.972 47 Q CA -0.599 55.184 55.803 -0.033 0.000 0.889 47 Q CB 1.308 30.024 28.738 -0.037 0.000 1.281 47 Q HN 0.563 nan 8.270 nan 0.000 0.456 48 S N 0.422 116.125 115.700 0.006 0.000 2.614 48 S HA 0.369 4.837 4.470 -0.002 0.000 0.265 48 S C 0.056 174.673 174.600 0.028 0.000 1.303 48 S CA -0.781 57.440 58.200 0.033 0.000 1.000 48 S CB 0.557 63.785 63.200 0.046 0.000 0.935 48 S HN 0.446 nan 8.310 nan 0.000 0.551 49 L N 1.980 123.238 121.223 0.057 0.000 2.349 49 L HA 0.345 4.683 4.340 -0.002 0.000 0.275 49 L C 1.413 178.340 176.870 0.095 0.000 1.115 49 L CA 0.534 55.416 54.840 0.071 0.000 0.820 49 L CB 0.457 42.594 42.059 0.129 0.000 1.135 49 L HN 1.010 nan 8.230 nan 0.000 0.445 50 T N 3.285 117.903 114.554 0.108 0.000 2.803 50 T HA -0.118 4.231 4.350 -0.002 0.000 0.269 50 T C 0.379 175.160 174.700 0.136 0.000 1.052 50 T CA 1.162 63.328 62.100 0.110 0.000 1.136 50 T CB -0.340 68.591 68.868 0.105 0.000 0.864 50 T HN 0.649 nan 8.240 nan 0.000 0.467 51 K N 0.254 120.786 120.400 0.219 0.000 6.128 51 K HA -0.136 4.183 4.320 -0.002 0.000 0.646 51 K C -1.521 175.220 176.600 0.235 0.000 2.516 51 K CA 0.594 56.959 56.287 0.130 0.000 1.948 51 K CB -1.347 31.145 32.500 -0.014 0.000 2.706 51 K HN 0.640 nan 8.250 nan 0.000 0.158 52 W N 2.173 123.518 121.300 0.074 0.000 3.107 52 W HA 0.700 5.359 4.660 -0.002 0.000 0.331 52 W C -0.895 175.679 176.519 0.091 0.000 1.204 52 W CA -0.119 57.283 57.345 0.095 0.000 1.184 52 W CB 0.584 30.132 29.460 0.146 0.000 1.421 52 W HN 0.840 nan 8.180 nan 0.000 0.544 53 S N 1.552 117.423 115.700 0.285 0.000 2.704 53 S HA 0.760 5.229 4.470 -0.002 0.000 0.305 53 S C -0.130 174.667 174.600 0.327 0.000 1.107 53 S CA 0.080 58.394 58.200 0.190 0.000 0.993 53 S CB 1.749 65.016 63.200 0.112 0.000 1.110 53 S HN 1.410 nan 8.310 nan 0.000 0.534 54 D N -0.268 120.273 120.400 0.236 0.000 4.160 54 D HA -0.253 4.385 4.640 -0.002 0.000 0.291 54 D C -1.169 175.357 176.300 0.377 0.000 2.226 54 D CA 0.302 54.449 54.000 0.245 0.000 1.157 54 D CB -1.282 39.633 40.800 0.192 0.000 1.020 54 D HN 0.635 nan 8.370 nan 0.000 1.219 55 I N -0.461 120.283 120.570 0.290 0.000 2.362 55 I HA 0.263 4.431 4.170 -0.002 0.000 0.289 55 I C -0.043 176.240 176.117 0.278 0.000 0.994 55 I CA -0.744 60.750 61.300 0.323 0.000 1.158 55 I CB 1.464 39.581 38.000 0.196 0.000 1.315 55 I HN 0.348 nan 8.210 nan 0.000 0.451 56 W N 6.865 128.289 121.300 0.207 0.000 2.388 56 W HA 0.232 4.891 4.660 -0.002 0.000 0.308 56 W C -0.440 176.123 176.519 0.074 0.000 1.263 56 W CA -0.425 56.908 57.345 -0.021 0.000 1.286 56 W CB 0.725 30.062 29.460 -0.204 0.000 1.294 56 W HN 0.466 nan 8.180 nan 0.000 0.493 57 N N 4.830 123.358 118.700 -0.286 0.000 2.421 57 N HA 0.153 4.892 4.740 -0.002 0.000 0.260 57 N C 0.123 175.631 175.510 -0.003 0.000 1.173 57 N CA 0.208 53.185 53.050 -0.122 0.000 0.960 57 N CB 1.051 39.408 38.487 -0.218 0.000 1.273 57 N HN 0.372 nan 8.380 nan 0.000 0.497 58 A N 1.920 124.926 122.820 0.310 0.000 3.126 58 A HA 0.204 4.522 4.320 -0.002 0.000 0.268 58 A C 0.956 178.578 177.584 0.064 0.000 1.605 58 A CA -0.455 51.781 52.037 0.331 0.000 1.305 58 A CB -0.698 18.604 19.000 0.504 0.000 1.160 58 A HN 0.522 nan 8.150 nan 0.000 0.609 59 T N -2.199 112.335 114.554 -0.034 0.000 3.200 59 T HA 0.354 4.702 4.350 -0.002 0.000 0.284 59 T C -0.006 174.612 174.700 -0.137 0.000 1.009 59 T CA -0.306 61.725 62.100 -0.114 0.000 0.907 59 T CB -0.442 68.362 68.868 -0.107 0.000 1.120 59 T HN 0.678 nan 8.240 nan 0.000 0.534 60 K N 0.121 120.444 120.400 -0.129 0.000 2.568 60 K HA 0.344 4.663 4.320 -0.002 0.000 0.273 60 K C -1.687 174.854 176.600 -0.098 0.000 0.951 60 K CA -0.927 55.279 56.287 -0.135 0.000 0.854 60 K CB 0.746 33.202 32.500 -0.075 0.000 1.424 60 K HN -0.056 nan 8.250 nan 0.000 0.427 61 Y N 1.217 121.501 120.300 -0.027 0.000 2.805 61 Y HA 0.111 4.659 4.550 -0.002 0.000 0.337 61 Y C 1.166 177.025 175.900 -0.069 0.000 1.252 61 Y CA 1.049 59.137 58.100 -0.020 0.000 1.515 61 Y CB 0.424 38.891 38.460 0.012 0.000 1.305 61 Y HN 0.750 nan 8.280 nan 0.000 0.600 62 A N 3.416 126.287 122.820 0.085 0.000 2.259 62 A HA 0.294 4.613 4.320 -0.002 0.000 0.278 62 A C 0.161 177.695 177.584 -0.083 0.000 1.107 62 A CA -0.946 50.991 52.037 -0.165 0.000 0.828 62 A CB 0.109 18.819 19.000 -0.483 0.000 1.111 62 A HN 0.801 nan 8.150 nan 0.000 0.498 63 N N 0.698 119.313 118.700 -0.140 0.000 2.232 63 N HA 0.033 4.772 4.740 -0.002 0.000 0.251 63 N C -0.005 175.524 175.510 0.031 0.000 1.242 63 N CA 0.573 53.603 53.050 -0.035 0.000 0.837 63 N CB 0.092 38.575 38.487 -0.008 0.000 1.079 63 N HN 0.525 nan 8.380 nan 0.000 0.461 64 S N 0.763 116.472 115.700 0.015 0.000 2.646 64 S HA 0.311 4.780 4.470 -0.002 0.000 0.276 64 S C 0.321 174.939 174.600 0.030 0.000 1.222 64 S CA -0.807 57.403 58.200 0.017 0.000 1.014 64 S CB 0.896 64.072 63.200 -0.040 0.000 0.991 64 S HN 0.512 nan 8.310 nan 0.000 0.533 65 c N 1.781 120.403 118.600 0.038 0.000 2.676 65 c HA 0.183 4.751 4.570 -0.002 0.000 0.416 65 c C 1.276 175.377 174.090 0.018 0.000 1.299 65 c CA -1.038 55.313 56.329 0.036 0.000 2.048 65 c CB -0.995 41.542 42.510 0.046 0.000 2.713 65 c HN 0.847 nan 8.230 nan 0.000 0.624 66 C N 3.800 123.109 119.300 0.015 0.000 2.431 66 C HA 0.294 4.753 4.460 -0.002 0.000 0.397 66 C C 0.394 175.402 174.990 0.030 0.000 1.436 66 C CA 0.462 59.488 59.018 0.014 0.000 1.596 66 C CB -1.757 25.985 27.740 0.003 0.000 2.550 66 C HN 0.972 nan 8.230 nan 0.000 0.596 67 Q N 2.242 122.060 119.800 0.030 0.000 2.666 67 Q HA 0.301 4.639 4.340 -0.002 0.000 0.276 67 Q C -1.603 174.418 176.000 0.035 0.000 0.952 67 Q CA -0.825 55.004 55.803 0.044 0.000 0.850 67 Q CB 0.670 29.431 28.738 0.037 0.000 1.512 67 Q HN 0.652 nan 8.270 nan 0.000 0.395 68 N N 0.922 119.647 118.700 0.041 0.000 2.508 68 N HA 0.336 5.075 4.740 -0.002 0.000 0.264 68 N C -0.834 174.694 175.510 0.030 0.000 1.216 68 N CA 0.084 53.152 53.050 0.030 0.000 0.943 68 N CB 0.637 39.138 38.487 0.025 0.000 1.113 68 N HN 0.442 nan 8.380 nan 0.000 0.447 69 I N 0.809 121.396 120.570 0.029 0.000 2.498 69 I HA 0.034 4.202 4.170 -0.002 0.000 0.301 69 I C 0.407 176.556 176.117 0.053 0.000 0.984 69 I CA -0.638 60.685 61.300 0.038 0.000 1.204 69 I CB 1.053 39.072 38.000 0.032 0.000 1.362 69 I HN 0.332 nan 8.210 nan 0.000 0.471 70 D N 4.821 125.270 120.400 0.081 0.000 2.342 70 D HA 0.047 4.686 4.640 -0.002 0.000 0.260 70 D C 0.023 176.390 176.300 0.113 0.000 1.278 70 D CA 0.453 54.527 54.000 0.123 0.000 0.910 70 D CB 0.604 41.528 40.800 0.206 0.000 1.079 70 D HN 0.451 nan 8.370 nan 0.000 0.496 71 Q N 1.788 121.627 119.800 0.066 0.000 2.188 71 Q HA 0.142 4.481 4.340 -0.002 0.000 0.212 71 Q C 1.431 177.407 176.000 -0.039 0.000 0.846 71 Q CA -0.235 55.587 55.803 0.032 0.000 0.989 71 Q CB 0.620 29.370 28.738 0.021 0.000 1.114 71 Q HN 0.305 nan 8.270 nan 0.000 0.488 72 S N -0.053 115.582 115.700 -0.107 0.000 2.383 72 S HA 0.000 4.469 4.470 -0.002 0.000 0.227 72 S C 0.005 174.179 174.600 -0.709 0.000 1.026 72 S CA 0.957 58.859 58.200 -0.496 0.000 0.981 72 S CB 0.205 62.912 63.200 -0.822 0.000 0.818 72 S HN 0.315 nan 8.310 nan 0.000 0.472 73 F N 1.380 121.400 119.950 0.116 0.000 2.622 73 F HA 0.400 4.925 4.527 -0.002 0.000 0.338 73 F C -2.818 173.053 175.800 0.118 0.000 1.334 73 F CA -3.032 55.018 58.000 0.083 0.000 1.179 73 F CB 0.339 39.390 39.000 0.086 0.000 1.471 73 F HN -0.118 nan 8.300 nan 0.000 0.576 74 P HA 0.187 nan 4.420 nan 0.000 0.264 74 P C 1.052 178.439 177.300 0.146 0.000 1.183 74 P CA 1.021 64.200 63.100 0.131 0.000 0.763 74 P CB 0.884 32.628 31.700 0.073 0.000 0.807 75 G N 1.651 110.525 108.800 0.123 0.000 2.199 75 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.254 75 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.254 75 G C -0.213 174.776 174.900 0.148 0.000 0.982 75 G CA -0.291 44.869 45.100 0.100 0.000 0.632 75 G HN 0.553 nan 8.290 nan 0.000 0.529 76 F N 1.723 121.669 119.950 -0.006 0.000 2.405 76 F HA 0.702 5.228 4.527 -0.002 0.000 0.355 76 F C 1.239 176.980 175.800 -0.099 0.000 1.121 76 F CA -0.997 56.954 58.000 -0.082 0.000 1.112 76 F CB 1.104 40.021 39.000 -0.137 0.000 1.126 76 F HN 0.145 nan 8.300 nan 0.000 0.481 77 H N 3.925 122.512 119.070 -0.806 0.000 2.421 77 H HA 0.026 4.581 4.556 -0.002 0.000 0.298 77 H C 2.073 176.836 175.328 -0.941 0.000 1.087 77 H CA 1.939 57.558 56.048 -0.714 0.000 1.330 77 H CB -0.124 29.323 29.762 -0.524 0.000 1.388 77 H HN 0.799 nan 8.280 nan 0.000 0.526 78 G N -0.928 106.660 108.800 -2.019 0.000 2.450 78 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.220 78 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.220 78 G C 1.817 176.550 174.900 -0.279 0.000 1.130 78 G CA 1.208 45.418 45.100 -1.483 0.000 0.760 78 G HN 0.590 nan 8.290 nan 0.000 0.557 79 S N -0.380 115.214 115.700 -0.178 0.000 2.502 79 S HA 0.143 4.612 4.470 -0.002 0.000 0.228 79 S C 1.824 176.564 174.600 0.233 0.000 1.061 79 S CA 0.670 59.163 58.200 0.489 0.000 0.935 79 S CB -0.029 63.651 63.200 0.799 0.000 0.809 79 S HN 0.424 nan 8.310 nan 0.000 0.510 80 E N 2.076 122.266 120.200 -0.017 0.000 2.208 80 E HA -0.055 4.294 4.350 -0.002 0.000 0.193 80 E C 2.114 178.596 176.600 -0.196 0.000 0.988 80 E CA 1.224 57.597 56.400 -0.046 0.000 0.828 80 E CB -0.440 29.238 29.700 -0.036 0.000 0.763 80 E HN 0.809 nan 8.360 nan 0.000 0.478 81 M N -1.279 118.026 119.600 -0.492 0.000 2.346 81 M HA -0.142 4.337 4.480 -0.002 0.000 0.263 81 M C 1.161 177.067 176.300 -0.657 0.000 1.064 81 M CA 1.571 56.451 55.300 -0.699 0.000 1.083 81 M CB -0.547 31.356 32.600 -1.162 0.000 1.399 81 M HN 0.069 nan 8.290 nan 0.000 0.435 82 W N 1.210 122.411 121.300 -0.165 0.000 2.942 82 W HA 0.209 4.868 4.660 -0.002 0.000 0.263 82 W C 0.489 176.937 176.519 -0.119 0.000 1.296 82 W CA -0.874 56.386 57.345 -0.141 0.000 1.504 82 W CB -0.156 29.266 29.460 -0.064 0.000 1.096 82 W HN 0.136 nan 8.180 nan 0.000 0.639 83 N N 2.073 120.817 118.700 0.073 0.000 2.482 83 N HA 0.103 4.842 4.740 -0.002 0.000 0.260 83 N C -2.287 173.198 175.510 -0.042 0.000 1.236 83 N CA -1.262 51.805 53.050 0.029 0.000 0.938 83 N CB -0.221 38.283 38.487 0.029 0.000 1.128 83 N HN -0.259 nan 8.380 nan 0.000 0.448 84 P HA 0.096 nan 4.420 nan 0.000 0.269 84 P C 0.048 177.298 177.300 -0.084 0.000 1.209 84 P CA -0.077 62.972 63.100 -0.084 0.000 0.776 84 P CB 0.458 32.117 31.700 -0.068 0.000 0.876 85 N N -0.767 117.866 118.700 -0.111 0.000 2.194 85 N HA 0.052 4.791 4.740 -0.002 0.000 0.231 85 N C -0.301 175.162 175.510 -0.079 0.000 1.247 85 N CA -0.266 52.724 53.050 -0.099 0.000 0.884 85 N CB -0.100 38.309 38.487 -0.130 0.000 1.146 85 N HN 0.395 nan 8.380 nan 0.000 0.516 86 T N -3.023 111.489 114.554 -0.070 0.000 2.888 86 T HA 0.484 4.833 4.350 -0.002 0.000 0.288 86 T C -0.756 173.924 174.700 -0.034 0.000 1.063 86 T CA -0.716 61.360 62.100 -0.039 0.000 1.010 86 T CB 1.225 70.078 68.868 -0.025 0.000 1.214 86 T HN -0.096 nan 8.240 nan 0.000 0.533 87 D N 0.639 121.023 120.400 -0.026 0.000 2.449 87 D HA 0.305 4.943 4.640 -0.002 0.000 0.236 87 D C -0.150 176.141 176.300 -0.016 0.000 1.149 87 D CA 0.014 54.001 54.000 -0.021 0.000 0.878 87 D CB 0.304 41.091 40.800 -0.021 0.000 1.198 87 D HN 0.384 nan 8.370 nan 0.000 0.446 88 L N 1.646 122.863 121.223 -0.010 0.000 2.305 88 L HA 0.425 4.763 4.340 -0.002 0.000 0.281 88 L C 0.310 177.181 176.870 0.002 0.000 1.085 88 L CA -0.147 54.690 54.840 -0.003 0.000 0.813 88 L CB 1.041 43.099 42.059 -0.002 0.000 1.157 88 L HN 0.342 nan 8.230 nan 0.000 0.436 89 S N 1.067 116.774 115.700 0.011 0.000 2.550 89 S HA 0.212 4.681 4.470 -0.002 0.000 0.270 89 S C 0.391 175.000 174.600 0.015 0.000 1.145 89 S CA -0.648 57.560 58.200 0.013 0.000 0.852 89 S CB 1.741 64.955 63.200 0.023 0.000 1.119 89 S HN 0.744 nan 8.310 nan 0.000 0.465 90 E N 0.847 121.044 120.200 -0.005 0.000 2.265 90 E HA -0.110 4.239 4.350 -0.002 0.000 0.196 90 E C -0.303 176.296 176.600 -0.001 0.000 0.996 90 E CA 0.707 57.092 56.400 -0.024 0.000 0.832 90 E CB 0.091 29.754 29.700 -0.062 0.000 0.756 90 E HN 0.502 nan 8.360 nan 0.000 0.491 91 D N 0.216 120.641 120.400 0.042 0.000 2.522 91 D HA 0.014 4.652 4.640 -0.002 0.000 0.218 91 D C -0.131 176.315 176.300 0.243 0.000 1.149 91 D CA -0.351 53.712 54.000 0.105 0.000 0.981 91 D CB -0.044 40.827 40.800 0.118 0.000 1.041 91 D HN 0.118 nan 8.370 nan 0.000 0.518 92 c N 2.399 121.120 118.600 0.203 0.000 3.722 92 c HA 0.398 4.967 4.570 -0.002 0.000 0.279 92 c C 0.451 174.688 174.090 0.244 0.000 1.819 92 c CA -0.706 55.800 56.329 0.295 0.000 1.744 92 c CB -1.337 41.264 42.510 0.150 0.000 3.247 92 c HN 0.413 nan 8.230 nan 0.000 0.549 93 L N 2.429 123.541 121.223 -0.185 0.000 2.389 93 L HA 0.457 4.796 4.340 -0.002 0.000 0.265 93 L C -0.901 175.461 176.870 -0.848 0.000 1.167 93 L CA 0.355 54.871 54.840 -0.540 0.000 1.045 93 L CB -0.576 40.988 42.059 -0.826 0.000 1.351 93 L HN 0.365 nan 8.230 nan 0.000 0.419 94 Y N 1.975 122.308 120.300 0.055 0.000 2.605 94 Y HA 0.692 5.241 4.550 -0.002 0.000 0.343 94 Y C -0.105 175.942 175.900 0.245 0.000 1.036 94 Y CA -1.201 56.959 58.100 0.101 0.000 1.065 94 Y CB 2.043 40.533 38.460 0.049 0.000 1.288 94 Y HN 0.198 nan 8.280 nan 0.000 0.481 95 L N -0.402 120.943 121.223 0.203 0.000 2.341 95 L HA 0.772 5.111 4.340 -0.002 0.000 0.254 95 L C -1.373 175.463 176.870 -0.057 0.000 1.040 95 L CA -1.184 53.671 54.840 0.025 0.000 0.837 95 L CB 1.749 43.658 42.059 -0.251 0.000 1.425 95 L HN 0.462 nan 8.230 nan 0.000 0.414 96 N N -0.011 118.647 118.700 -0.071 0.000 2.269 96 N HA 0.749 5.488 4.740 -0.002 0.000 0.304 96 N C -1.527 173.797 175.510 -0.310 0.000 1.072 96 N CA -0.429 52.468 53.050 -0.255 0.000 0.802 96 N CB 2.908 41.189 38.487 -0.344 0.000 1.348 96 N HN 0.514 nan 8.380 nan 0.000 0.484 97 V N 1.485 121.153 119.914 -0.410 0.000 2.525 97 V HA 0.421 4.540 4.120 -0.002 0.000 0.299 97 V C -0.862 175.128 176.094 -0.173 0.000 1.034 97 V CA -0.831 61.357 62.300 -0.187 0.000 0.863 97 V CB 2.037 33.713 31.823 -0.245 0.000 0.999 97 V HN 0.555 nan 8.190 nan 0.000 0.423 98 W N 5.273 126.673 121.300 0.168 0.000 2.478 98 W HA 0.669 5.327 4.660 -0.002 0.000 0.318 98 W C -0.909 175.710 176.519 0.166 0.000 1.062 98 W CA -0.631 56.804 57.345 0.151 0.000 1.210 98 W CB 1.966 31.484 29.460 0.097 0.000 1.325 98 W HN 0.311 nan 8.180 nan 0.000 0.496 99 I N 4.049 124.852 120.570 0.388 0.000 2.545 99 I HA 0.321 4.490 4.170 -0.002 0.000 0.292 99 I C -2.258 173.999 176.117 0.235 0.000 1.040 99 I CA -3.038 58.450 61.300 0.314 0.000 1.068 99 I CB 1.487 39.715 38.000 0.381 0.000 1.251 99 I HN -0.058 nan 8.210 nan 0.000 0.424 100 P HA 0.261 nan 4.420 nan 0.000 0.272 100 P C -0.796 176.579 177.300 0.124 0.000 1.223 100 P CA -0.156 63.025 63.100 0.135 0.000 0.784 100 P CB 0.818 32.587 31.700 0.115 0.000 0.923 101 A N 3.124 126.002 122.820 0.097 0.000 2.350 101 A HA 0.710 5.029 4.320 -0.002 0.000 0.324 101 A C -2.419 175.208 177.584 0.071 0.000 1.118 101 A CA -1.591 50.496 52.037 0.083 0.000 0.783 101 A CB -0.230 18.811 19.000 0.068 0.000 1.236 101 A HN 0.379 nan 8.150 nan 0.000 0.457 102 P HA 0.132 nan 4.420 nan 0.000 0.270 102 P C -0.292 177.055 177.300 0.079 0.000 1.223 102 P CA -0.426 62.714 63.100 0.066 0.000 0.785 102 P CB 0.415 32.148 31.700 0.054 0.000 0.923 103 K N 2.725 123.176 120.400 0.085 0.000 2.504 103 K HA -0.005 4.313 4.320 -0.002 0.000 0.278 103 K C -1.850 174.802 176.600 0.086 0.000 1.025 103 K CA -0.803 55.543 56.287 0.099 0.000 1.093 103 K CB -0.338 32.212 32.500 0.084 0.000 0.873 103 K HN 0.345 nan 8.250 nan 0.000 0.483 104 P HA 0.096 nan 4.420 nan 0.000 0.276 104 P C -0.325 177.016 177.300 0.068 0.000 1.252 104 P CA -0.318 62.830 63.100 0.080 0.000 0.802 104 P CB 0.915 32.667 31.700 0.087 0.000 1.035 105 K N 0.166 120.599 120.400 0.055 0.000 2.098 105 K HA -0.007 4.311 4.320 -0.002 0.000 0.203 105 K C 0.512 177.138 176.600 0.043 0.000 1.051 105 K CA 1.087 57.401 56.287 0.044 0.000 0.957 105 K CB -0.003 32.519 32.500 0.038 0.000 0.738 105 K HN 0.370 nan 8.250 nan 0.000 0.447 106 N N -0.272 118.455 118.700 0.045 0.000 2.658 106 N HA 0.141 4.879 4.740 -0.002 0.000 0.238 106 N C -1.744 173.788 175.510 0.037 0.000 1.495 106 N CA -0.059 53.014 53.050 0.039 0.000 0.883 106 N CB 0.758 39.263 38.487 0.031 0.000 1.463 106 N HN 0.079 nan 8.380 nan 0.000 0.531 107 A N 0.207 123.056 122.820 0.049 0.000 2.371 107 A HA 0.517 4.836 4.320 -0.002 0.000 0.257 107 A C 0.588 178.186 177.584 0.023 0.000 1.089 107 A CA 0.111 52.172 52.037 0.040 0.000 0.794 107 A CB 0.148 19.187 19.000 0.066 0.000 1.029 107 A HN 0.306 nan 8.150 nan 0.000 0.488 108 T N 1.327 115.873 114.554 -0.012 0.000 2.940 108 T HA 0.368 4.717 4.350 -0.002 0.000 0.309 108 T C 0.112 174.812 174.700 -0.000 0.000 1.056 108 T CA 0.216 62.296 62.100 -0.034 0.000 1.137 108 T CB 0.272 69.075 68.868 -0.109 0.000 0.976 108 T HN 0.441 nan 8.240 nan 0.000 0.547 109 V N 4.449 124.373 119.914 0.016 0.000 2.513 109 V HA 0.451 4.570 4.120 -0.002 0.000 0.299 109 V C -0.540 175.585 176.094 0.051 0.000 1.035 109 V CA -0.928 61.407 62.300 0.058 0.000 0.889 109 V CB 1.630 33.502 31.823 0.082 0.000 0.988 109 V HN 0.535 nan 8.190 nan 0.000 0.440 110 L N 5.571 126.836 121.223 0.070 0.000 2.313 110 L HA 0.576 4.914 4.340 -0.002 0.000 0.283 110 L C -0.273 176.796 176.870 0.331 0.000 1.013 110 L CA -0.075 54.797 54.840 0.054 0.000 0.816 110 L CB 1.489 43.389 42.059 -0.265 0.000 1.236 110 L HN 0.469 nan 8.230 nan 0.000 0.419 111 I N 3.100 123.908 120.570 0.397 0.000 2.328 111 I HA 0.185 4.354 4.170 -0.002 0.000 0.287 111 I C -0.568 175.863 176.117 0.524 0.000 1.012 111 I CA -0.531 61.006 61.300 0.394 0.000 1.195 111 I CB 0.975 39.075 38.000 0.166 0.000 1.350 111 I HN 0.628 nan 8.210 nan 0.000 0.464 112 W N 8.622 130.090 121.300 0.279 0.000 2.316 112 W HA 0.516 5.174 4.660 -0.003 0.000 0.311 112 W C -1.394 175.053 176.519 -0.120 0.000 1.217 112 W CA -0.566 56.690 57.345 -0.148 0.000 1.199 112 W CB 1.059 30.461 29.460 -0.097 0.000 1.202 112 W HN 0.360 nan 8.180 nan 0.000 0.528 113 I N 9.213 129.173 120.570 -1.017 0.000 2.382 113 I HA 0.071 4.240 4.170 -0.002 0.000 0.285 113 I C -0.193 175.160 176.117 -1.274 0.000 1.007 113 I CA -1.137 59.629 61.300 -0.890 0.000 1.142 113 I CB 0.572 38.215 38.000 -0.595 0.000 1.289 113 I HN 0.298 nan 8.210 nan 0.000 0.453 114 Y N 4.600 124.474 120.300 -0.709 0.000 2.511 114 Y HA 0.621 5.169 4.550 -0.002 0.000 0.347 114 Y C 0.775 176.544 175.900 -0.218 0.000 1.257 114 Y CA -0.818 56.989 58.100 -0.488 0.000 1.469 114 Y CB -0.120 38.294 38.460 -0.078 0.000 1.353 114 Y HN 0.537 nan 8.280 nan 0.000 0.617 115 G N -0.744 108.112 108.800 0.093 0.000 2.531 115 G HA2 0.488 4.446 3.960 -0.002 0.000 0.281 115 G HA3 0.488 4.446 3.960 -0.002 0.000 0.281 115 G C 0.339 175.348 174.900 0.183 0.000 1.382 115 G CA -0.900 44.230 45.100 0.051 0.000 1.045 115 G HN 1.751 nan 8.290 nan 0.000 0.533 116 G N -2.507 106.317 108.800 0.040 0.000 2.165 116 G HA2 0.088 4.047 3.960 -0.002 0.000 0.144 116 G HA3 0.088 4.047 3.960 -0.002 0.000 0.144 116 G C 0.280 175.219 174.900 0.066 0.000 1.049 116 G CA 0.634 45.759 45.100 0.042 0.000 0.741 116 G HN 1.495 nan 8.290 nan 0.000 0.493 117 H N -2.187 116.750 119.070 -0.222 0.000 2.899 117 H HA -0.220 4.335 4.556 -0.002 0.000 0.282 117 H C 1.475 176.803 175.328 0.001 0.000 1.198 117 H CA 1.409 57.320 56.048 -0.228 0.000 1.140 117 H CB -1.802 27.843 29.762 -0.194 0.000 1.317 117 H HN 1.317 nan 8.280 nan 0.000 0.375 118 F N -3.074 116.934 119.950 0.096 0.000 2.935 118 F HA -0.394 4.131 4.527 -0.003 0.000 0.317 118 F C 1.589 177.482 175.800 0.156 0.000 0.699 118 F CA 1.557 59.594 58.000 0.061 0.000 1.127 118 F CB -1.296 37.503 39.000 -0.336 0.000 1.491 118 F HN 0.386 nan 8.300 nan 0.000 0.337 119 Q N -0.742 119.223 119.800 0.274 0.000 2.353 119 Q HA 0.286 4.624 4.340 -0.002 0.000 0.240 119 Q C 1.173 177.274 176.000 0.169 0.000 0.868 119 Q CA 1.340 57.284 55.803 0.235 0.000 0.944 119 Q CB 0.806 29.652 28.738 0.181 0.000 1.104 119 Q HN 0.583 nan 8.270 nan 0.000 0.531 120 T N -2.882 111.754 114.554 0.136 0.000 2.716 120 T HA 0.811 5.159 4.350 -0.002 0.000 0.286 120 T C 0.107 174.833 174.700 0.043 0.000 1.052 120 T CA -0.434 61.708 62.100 0.069 0.000 1.024 120 T CB 2.311 71.202 68.868 0.037 0.000 1.349 120 T HN 0.320 nan 8.240 nan 0.000 0.525 121 G N -0.908 107.820 108.800 -0.119 0.000 2.406 121 G HA2 0.424 4.382 3.960 -0.002 0.000 0.680 121 G HA3 0.424 4.382 3.960 -0.002 0.000 0.680 121 G C -0.620 173.710 174.900 -0.950 0.000 1.338 121 G CA -0.049 44.804 45.100 -0.411 0.000 0.941 121 G HN 1.552 nan 8.290 nan 0.000 0.633 122 T N -1.811 112.071 114.554 -1.120 0.000 2.830 122 T HA 0.657 5.006 4.350 -0.002 0.000 0.322 122 T C 1.385 175.895 174.700 -0.318 0.000 1.501 122 T CA 0.983 62.578 62.100 -0.842 0.000 1.036 122 T CB 1.119 69.803 68.868 -0.305 0.000 1.379 122 T HN 2.097 nan 8.240 nan 0.000 0.493 123 S N 0.913 116.692 115.700 0.132 0.000 2.527 123 S HA 0.021 4.489 4.470 -0.002 0.000 0.222 123 S C 1.800 176.556 174.600 0.260 0.000 0.985 123 S CA 0.979 59.458 58.200 0.465 0.000 0.921 123 S CB -0.362 63.170 63.200 0.555 0.000 0.772 123 S HN 0.861 nan 8.310 nan 0.000 0.529 124 S N 1.226 116.868 115.700 -0.097 0.000 2.603 124 S HA 0.295 4.764 4.470 -0.002 0.000 0.220 124 S C 0.582 174.865 174.600 -0.527 0.000 0.967 124 S CA -0.562 57.228 58.200 -0.683 0.000 0.920 124 S CB -0.778 61.844 63.200 -0.963 0.000 0.773 124 S HN 0.504 nan 8.310 nan 0.000 0.529 125 L N 2.020 123.055 121.223 -0.313 0.000 2.514 125 L HA 0.096 4.435 4.340 -0.002 0.000 0.280 125 L C 2.052 178.684 176.870 -0.396 0.000 1.223 125 L CA -0.050 54.525 54.840 -0.440 0.000 0.864 125 L CB 0.087 41.698 42.059 -0.747 0.000 1.118 125 L HN 0.309 nan 8.230 nan 0.000 0.494 126 H N 2.913 121.756 119.070 -0.379 0.000 2.394 126 H HA -0.176 4.379 4.556 -0.002 0.000 0.297 126 H C 1.610 176.718 175.328 -0.367 0.000 1.113 126 H CA 2.302 58.186 56.048 -0.274 0.000 1.277 126 H CB 0.099 29.740 29.762 -0.201 0.000 1.370 126 H HN 0.474 nan 8.280 nan 0.000 0.506 127 V N -1.779 117.703 119.914 -0.719 0.000 3.510 127 V HA -0.058 4.060 4.120 -0.002 0.000 0.270 127 V C 0.710 176.208 176.094 -0.993 0.000 1.201 127 V CA 0.918 62.752 62.300 -0.778 0.000 1.166 127 V CB -1.032 30.376 31.823 -0.692 0.000 0.825 127 V HN 0.313 nan 8.190 nan 0.000 0.484 128 Y N -0.178 119.515 120.300 -1.012 0.000 2.555 128 Y HA 0.461 5.010 4.550 -0.002 0.000 0.259 128 Y C 0.813 176.064 175.900 -1.083 0.000 1.179 128 Y CA -1.966 55.115 58.100 -1.698 0.000 1.230 128 Y CB -0.544 37.359 38.460 -0.928 0.000 1.146 128 Y HN 0.227 nan 8.280 nan 0.000 0.526 129 D N 0.915 120.979 120.400 -0.559 0.000 2.363 129 D HA 0.064 4.703 4.640 -0.002 0.000 0.263 129 D C 1.374 177.305 176.300 -0.615 0.000 1.258 129 D CA 0.433 54.175 54.000 -0.429 0.000 0.907 129 D CB 1.274 41.949 40.800 -0.209 0.000 1.107 129 D HN 0.472 nan 8.370 nan 0.000 0.495 130 G N 3.694 111.580 108.800 -1.524 0.000 2.920 130 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.208 130 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.208 130 G C 1.388 175.718 174.900 -0.950 0.000 1.159 130 G CA 0.342 44.837 45.100 -1.008 0.000 0.784 130 G HN 0.596 nan 8.290 nan 0.000 0.535 131 K N -0.285 119.369 120.400 -1.242 0.000 2.148 131 K HA -0.006 4.313 4.320 -0.002 0.000 0.204 131 K C 1.675 177.944 176.600 -0.551 0.000 1.050 131 K CA 0.892 56.696 56.287 -0.805 0.000 0.942 131 K CB -0.422 31.645 32.500 -0.721 0.000 0.724 131 K HN 0.251 nan 8.250 nan 0.000 0.446 132 F N 1.820 121.614 119.950 -0.261 0.000 2.163 132 F HA 0.035 4.560 4.527 -0.002 0.000 0.297 132 F C 2.179 177.953 175.800 -0.043 0.000 1.094 132 F CA 0.658 58.572 58.000 -0.144 0.000 1.290 132 F CB -0.556 38.407 39.000 -0.061 0.000 1.017 132 F HN -0.147 nan 8.300 nan 0.000 0.483 133 L N -0.061 121.214 121.223 0.086 0.000 2.017 133 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 133 L C 2.765 179.657 176.870 0.037 0.000 1.073 133 L CA 1.295 56.150 54.840 0.025 0.000 0.745 133 L CB -1.024 40.995 42.059 -0.066 0.000 0.894 133 L HN 0.174 nan 8.230 nan 0.000 0.432 134 A N 0.188 123.021 122.820 0.022 0.000 1.908 134 A HA -0.271 4.048 4.320 -0.002 0.000 0.218 134 A C 2.339 179.966 177.584 0.072 0.000 1.181 134 A CA 2.139 54.219 52.037 0.072 0.000 0.627 134 A CB -0.502 18.578 19.000 0.133 0.000 0.818 134 A HN 0.359 nan 8.150 nan 0.000 0.445 135 R N -0.457 120.073 120.500 0.050 0.000 2.073 135 R HA 0.000 4.339 4.340 -0.002 0.000 0.229 135 R C 1.730 178.123 176.300 0.155 0.000 1.120 135 R CA 2.083 58.234 56.100 0.085 0.000 0.967 135 R CB -0.915 29.402 30.300 0.029 0.000 0.862 135 R HN 0.220 nan 8.270 nan 0.000 0.436 136 V N 0.704 120.732 119.914 0.190 0.000 2.407 136 V HA -0.037 4.081 4.120 -0.002 0.000 0.245 136 V C 1.511 177.665 176.094 0.101 0.000 1.041 136 V CA 1.761 64.165 62.300 0.174 0.000 1.040 136 V CB -0.270 31.669 31.823 0.193 0.000 0.671 136 V HN 0.307 nan 8.190 nan 0.000 0.455 137 E N -0.599 119.648 120.200 0.078 0.000 2.498 137 E HA 0.207 4.555 4.350 -0.002 0.000 0.203 137 E C 0.463 177.094 176.600 0.052 0.000 1.013 137 E CA -0.210 56.223 56.400 0.055 0.000 0.927 137 E CB 0.308 30.025 29.700 0.029 0.000 1.012 137 E HN 0.443 nan 8.360 nan 0.000 0.482 138 R N 0.221 120.761 120.500 0.066 0.000 3.525 138 R HA -0.145 4.193 4.340 -0.002 0.000 0.276 138 R C 0.336 176.670 176.300 0.057 0.000 1.116 138 R CA 0.699 56.841 56.100 0.070 0.000 0.745 138 R CB -2.495 27.846 30.300 0.069 0.000 1.185 138 R HN 0.075 nan 8.270 nan 0.000 0.454 139 V N -2.286 117.658 119.914 0.049 0.000 2.837 139 V HA 0.604 4.722 4.120 -0.002 0.000 0.310 139 V C 0.975 177.128 176.094 0.097 0.000 1.059 139 V CA -0.981 61.344 62.300 0.042 0.000 1.004 139 V CB 2.066 33.886 31.823 -0.005 0.000 1.045 139 V HN 0.143 nan 8.190 nan 0.000 0.465 140 I N 2.358 122.997 120.570 0.115 0.000 2.395 140 I HA 0.370 4.539 4.170 -0.002 0.000 0.289 140 I C -0.404 175.837 176.117 0.207 0.000 1.023 140 I CA -0.361 61.046 61.300 0.178 0.000 1.350 140 I CB 1.647 39.743 38.000 0.160 0.000 1.409 140 I HN 0.451 nan 8.210 nan 0.000 0.507 141 V N 7.488 127.600 119.914 0.330 0.000 2.435 141 V HA 0.457 4.575 4.120 -0.002 0.000 0.290 141 V C -0.047 176.377 176.094 0.551 0.000 1.030 141 V CA -0.597 61.967 62.300 0.439 0.000 0.881 141 V CB 1.912 34.002 31.823 0.445 0.000 0.983 141 V HN 0.391 nan 8.190 nan 0.000 0.445 142 V N 3.715 123.914 119.914 0.475 0.000 2.735 142 V HA 0.832 4.951 4.120 -0.002 0.000 0.310 142 V C -0.213 176.149 176.094 0.447 0.000 1.061 142 V CA -0.352 62.167 62.300 0.366 0.000 0.913 142 V CB 2.370 34.319 31.823 0.209 0.000 1.005 142 V HN 1.045 nan 8.190 nan 0.000 0.428 143 S N 4.620 120.551 115.700 0.385 0.000 2.556 143 S HA 0.902 5.370 4.470 -0.002 0.000 0.271 143 S C -0.964 173.790 174.600 0.257 0.000 1.135 143 S CA -0.839 57.609 58.200 0.414 0.000 0.858 143 S CB 2.405 65.995 63.200 0.651 0.000 1.114 143 S HN 0.948 nan 8.310 nan 0.000 0.468 144 M N 1.085 120.823 119.600 0.231 0.000 2.572 144 M HA 0.647 5.126 4.480 -0.002 0.000 0.299 144 M C -2.021 174.507 176.300 0.379 0.000 1.205 144 M CA -0.574 54.844 55.300 0.198 0.000 0.876 144 M CB 1.353 33.917 32.600 -0.060 0.000 1.728 144 M HN 0.566 nan 8.290 nan 0.000 0.458 145 N N 2.659 121.627 118.700 0.447 0.000 2.479 145 N HA 0.591 5.329 4.740 -0.002 0.000 0.285 145 N C -1.431 174.331 175.510 0.420 0.000 1.075 145 N CA 0.085 53.414 53.050 0.465 0.000 0.967 145 N CB 0.664 39.370 38.487 0.365 0.000 1.137 145 N HN 0.719 nan 8.380 nan 0.000 0.472 146 Y N -1.417 119.055 120.300 0.286 0.000 2.545 146 Y HA 0.583 5.132 4.550 -0.002 0.000 0.348 146 Y C 0.053 176.076 175.900 0.205 0.000 1.002 146 Y CA -1.356 56.857 58.100 0.189 0.000 1.039 146 Y CB 0.944 39.450 38.460 0.075 0.000 1.271 146 Y HN 0.189 nan 8.280 nan 0.000 0.467 147 R N 1.762 122.385 120.500 0.206 0.000 2.590 147 R HA 0.484 4.823 4.340 -0.002 0.000 0.274 147 R C -0.335 176.110 176.300 0.241 0.000 1.061 147 R CA -0.100 56.069 56.100 0.114 0.000 1.081 147 R CB 0.800 31.113 30.300 0.021 0.000 0.984 147 R HN 0.732 nan 8.270 nan 0.000 0.448 148 V N -0.717 119.345 119.914 0.247 0.000 3.164 148 V HA 0.862 4.980 4.120 -0.002 0.000 0.313 148 V C 0.697 177.018 176.094 0.378 0.000 1.188 148 V CA -0.257 62.317 62.300 0.457 0.000 1.058 148 V CB 1.089 33.103 31.823 0.318 0.000 1.110 148 V HN 0.971 nan 8.190 nan 0.000 0.453 149 G N 0.347 109.413 108.800 0.444 0.000 2.578 149 G HA2 0.002 3.961 3.960 -0.002 0.000 0.284 149 G HA3 0.002 3.961 3.960 -0.002 0.000 0.284 149 G C 1.065 176.129 174.900 0.272 0.000 1.283 149 G CA 1.259 46.580 45.100 0.368 0.000 0.944 149 G HN 2.259 nan 8.290 nan 0.000 0.558 150 A N -1.132 121.646 122.820 -0.069 0.000 1.933 150 A HA 0.133 4.451 4.320 -0.002 0.000 0.218 150 A C 2.703 180.272 177.584 -0.025 0.000 1.175 150 A CA 2.310 54.018 52.037 -0.549 0.000 0.628 150 A CB -0.393 18.108 19.000 -0.831 0.000 0.814 150 A HN 1.035 nan 8.150 nan 0.000 0.444 151 L N -1.005 120.255 121.223 0.063 0.000 2.191 151 L HA -0.117 4.222 4.340 -0.002 0.000 0.212 151 L C 2.507 179.386 176.870 0.014 0.000 1.103 151 L CA 1.046 55.898 54.840 0.019 0.000 0.769 151 L CB -0.348 41.659 42.059 -0.085 0.000 0.908 151 L HN 0.505 nan 8.230 nan 0.000 0.438 152 G N -2.036 106.776 108.800 0.021 0.000 2.833 152 G HA2 0.003 3.962 3.960 -0.002 0.000 0.210 152 G HA3 0.003 3.962 3.960 -0.002 0.000 0.210 152 G C 0.879 175.406 174.900 -0.622 0.000 1.139 152 G CA -0.026 44.935 45.100 -0.231 0.000 0.771 152 G HN 0.290 nan 8.290 nan 0.000 0.535 153 F N -0.589 119.423 119.950 0.103 0.000 2.856 153 F HA 0.432 4.958 4.527 -0.002 0.000 0.338 153 F C 0.407 176.268 175.800 0.101 0.000 1.100 153 F CA -0.963 57.092 58.000 0.092 0.000 1.150 153 F CB 0.485 39.547 39.000 0.105 0.000 1.101 153 F HN -0.096 nan 8.300 nan 0.000 0.548 154 L N 2.215 123.482 121.223 0.074 0.000 2.601 154 L HA 0.393 4.731 4.340 -0.002 0.000 0.277 154 L C 0.112 176.989 176.870 0.012 0.000 1.219 154 L CA 0.244 55.047 54.840 -0.061 0.000 0.915 154 L CB 0.147 41.967 42.059 -0.399 0.000 1.160 154 L HN 0.140 nan 8.230 nan 0.000 0.494 155 A N 5.939 128.801 122.820 0.070 0.000 2.359 155 A HA 0.702 5.021 4.320 -0.002 0.000 0.303 155 A C -1.396 176.198 177.584 0.017 0.000 1.066 155 A CA -0.527 51.540 52.037 0.049 0.000 0.730 155 A CB 1.090 20.142 19.000 0.087 0.000 1.211 155 A HN 0.533 nan 8.150 nan 0.000 0.439 156 L N 4.243 125.463 121.223 -0.004 0.000 2.384 156 L HA 0.430 4.768 4.340 -0.002 0.000 0.261 156 L C -2.521 174.358 176.870 0.014 0.000 1.024 156 L CA -1.809 53.029 54.840 -0.002 0.000 0.899 156 L CB 1.312 43.355 42.059 -0.027 0.000 1.243 156 L HN 0.365 nan 8.230 nan 0.000 0.449 157 P HA 0.329 nan 4.420 nan 0.000 0.268 157 P C 0.851 178.169 177.300 0.030 0.000 1.204 157 P CA 0.498 63.620 63.100 0.035 0.000 0.768 157 P CB 0.991 32.714 31.700 0.039 0.000 0.842 158 G N 2.270 111.091 108.800 0.034 0.000 2.225 158 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.254 158 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.254 158 G C 0.437 175.348 174.900 0.019 0.000 0.988 158 G CA -0.244 44.872 45.100 0.027 0.000 0.625 158 G HN 0.643 nan 8.290 nan 0.000 0.527 159 N N 1.475 120.184 118.700 0.016 0.000 2.500 159 N HA 0.400 5.139 4.740 -0.002 0.000 0.236 159 N C -0.877 174.638 175.510 0.009 0.000 1.022 159 N CA -1.848 51.207 53.050 0.008 0.000 0.935 159 N CB 1.666 40.154 38.487 0.001 0.000 1.147 159 N HN 0.152 nan 8.380 nan 0.000 0.512 160 P HA -0.045 nan 4.420 nan 0.000 0.239 160 P C 0.459 177.763 177.300 0.007 0.000 1.184 160 P CA 0.662 63.762 63.100 0.000 0.000 0.760 160 P CB 0.640 32.334 31.700 -0.010 0.000 0.884 161 E N 0.388 120.596 120.200 0.014 0.000 2.208 161 E HA 0.046 4.394 4.350 -0.002 0.000 0.193 161 E C 1.025 177.657 176.600 0.053 0.000 0.988 161 E CA 0.668 57.088 56.400 0.033 0.000 0.828 161 E CB -0.112 29.604 29.700 0.027 0.000 0.763 161 E HN 0.245 nan 8.360 nan 0.000 0.478 162 A N 0.905 123.736 122.820 0.017 0.000 3.277 162 A HA 0.274 4.593 4.320 -0.002 0.000 0.281 162 A C -2.229 175.358 177.584 0.005 0.000 1.179 162 A CA -0.781 51.256 52.037 0.000 0.000 0.879 162 A CB 0.712 19.626 19.000 -0.143 0.000 1.374 162 A HN -0.110 nan 8.150 nan 0.000 0.590 163 P HA 0.241 nan 4.420 nan 0.000 0.235 163 P C 0.849 178.197 177.300 0.081 0.000 1.177 163 P CA 1.512 64.645 63.100 0.054 0.000 0.785 163 P CB 0.423 32.160 31.700 0.062 0.000 0.885 164 G N 0.756 109.603 108.800 0.079 0.000 2.662 164 G HA2 -0.139 3.819 3.960 -0.002 0.000 0.686 164 G HA3 -0.139 3.819 3.960 -0.002 0.000 0.686 164 G C -0.232 174.723 174.900 0.091 0.000 1.271 164 G CA -0.319 44.837 45.100 0.094 0.000 0.816 164 G HN 0.075 nan 8.290 nan 0.000 0.608 165 N N -1.551 117.172 118.700 0.039 0.000 2.753 165 N HA -0.226 4.512 4.740 -0.002 0.000 0.251 165 N C 1.588 176.961 175.510 -0.228 0.000 1.097 165 N CA 2.103 55.085 53.050 -0.114 0.000 0.786 165 N CB -1.153 37.242 38.487 -0.152 0.000 1.137 165 N HN 0.726 nan 8.380 nan 0.000 0.566 166 M N -0.722 118.731 119.600 -0.245 0.000 2.117 166 M HA 0.021 4.500 4.480 -0.002 0.000 0.262 166 M C 2.394 178.568 176.300 -0.209 0.000 1.065 166 M CA 2.150 57.392 55.300 -0.097 0.000 1.114 166 M CB -0.514 32.034 32.600 -0.087 0.000 1.361 166 M HN 0.299 nan 8.290 nan 0.000 0.408 167 G N -0.395 108.025 108.800 -0.633 0.000 2.443 167 G HA2 -0.093 3.865 3.960 -0.002 0.000 0.219 167 G HA3 -0.093 3.865 3.960 -0.002 0.000 0.219 167 G C 1.591 176.387 174.900 -0.174 0.000 1.131 167 G CA 0.557 45.480 45.100 -0.295 0.000 0.775 167 G HN 0.391 nan 8.290 nan 0.000 0.547 168 L N -1.009 119.992 121.223 -0.371 0.000 2.131 168 L HA 0.173 4.511 4.340 -0.002 0.000 0.206 168 L C 2.536 179.152 176.870 -0.423 0.000 1.087 168 L CA 0.503 54.983 54.840 -0.601 0.000 0.767 168 L CB -0.273 40.965 42.059 -1.369 0.000 0.917 168 L HN 0.171 nan 8.230 nan 0.000 0.441 169 F N 0.290 120.106 119.950 -0.224 0.000 2.234 169 F HA -0.226 4.300 4.527 -0.002 0.000 0.299 169 F C 2.222 178.074 175.800 0.087 0.000 1.087 169 F CA 0.756 58.767 58.000 0.018 0.000 1.340 169 F CB -0.147 38.865 39.000 0.022 0.000 1.031 169 F HN 0.165 nan 8.300 nan 0.000 0.500 170 D N 0.078 120.621 120.400 0.238 0.000 2.097 170 D HA -0.190 4.449 4.640 -0.002 0.000 0.195 170 D C 2.133 178.604 176.300 0.286 0.000 0.989 170 D CA 1.238 55.432 54.000 0.323 0.000 0.827 170 D CB -0.614 40.378 40.800 0.320 0.000 0.966 170 D HN 0.362 nan 8.370 nan 0.000 0.456 171 Q N 0.286 120.158 119.800 0.120 0.000 2.096 171 Q HA -0.208 4.130 4.340 -0.002 0.000 0.204 171 Q C 2.238 178.255 176.000 0.029 0.000 0.982 171 Q CA 1.328 57.127 55.803 -0.007 0.000 0.850 171 Q CB -0.148 28.555 28.738 -0.058 0.000 0.901 171 Q HN 0.366 nan 8.270 nan 0.000 0.422 172 Q N 0.275 120.204 119.800 0.214 0.000 2.119 172 Q HA -0.166 4.172 4.340 -0.002 0.000 0.201 172 Q C 2.018 178.138 176.000 0.200 0.000 0.972 172 Q CA 0.746 56.709 55.803 0.266 0.000 0.847 172 Q CB 0.026 29.044 28.738 0.465 0.000 0.903 172 Q HN 0.284 nan 8.270 nan 0.000 0.433 173 L N 0.466 121.836 121.223 0.245 0.000 2.083 173 L HA -0.069 4.269 4.340 -0.002 0.000 0.209 173 L C 2.137 179.086 176.870 0.132 0.000 1.083 173 L CA 1.993 56.985 54.840 0.254 0.000 0.752 173 L CB -0.742 41.533 42.059 0.360 0.000 0.899 173 L HN 0.255 nan 8.230 nan 0.000 0.433 174 A N -0.731 121.985 122.820 -0.174 0.000 1.930 174 A HA -0.142 4.176 4.320 -0.002 0.000 0.217 174 A C 2.212 179.750 177.584 -0.077 0.000 1.175 174 A CA 1.740 53.489 52.037 -0.481 0.000 0.627 174 A CB -0.724 17.794 19.000 -0.802 0.000 0.815 174 A HN 0.477 nan 8.150 nan 0.000 0.443 175 L N -1.123 120.080 121.223 -0.034 0.000 2.017 175 L HA -0.241 4.098 4.340 -0.002 0.000 0.208 175 L C 2.858 179.786 176.870 0.097 0.000 1.073 175 L CA 1.870 56.724 54.840 0.024 0.000 0.745 175 L CB -0.697 41.355 42.059 -0.011 0.000 0.894 175 L HN 0.502 nan 8.230 nan 0.000 0.432 176 Q N -0.167 119.705 119.800 0.120 0.000 2.096 176 Q HA -0.270 4.069 4.340 -0.002 0.000 0.204 176 Q C 2.040 178.115 176.000 0.124 0.000 0.982 176 Q CA 2.026 57.902 55.803 0.122 0.000 0.850 176 Q CB -0.483 28.343 28.738 0.147 0.000 0.901 176 Q HN 0.476 nan 8.270 nan 0.000 0.422 177 W N -0.686 120.612 121.300 -0.003 0.000 2.338 177 W HA -0.205 4.453 4.660 -0.003 0.000 0.304 177 W C 1.771 178.278 176.519 -0.021 0.000 1.212 177 W CA 1.782 59.124 57.345 -0.005 0.000 1.264 177 W CB -0.250 29.199 29.460 -0.019 0.000 1.142 177 W HN 0.025 nan 8.180 nan 0.000 0.512 178 V N 0.870 120.930 119.914 0.243 0.000 2.343 178 V HA -0.344 3.775 4.120 -0.002 0.000 0.247 178 V C 2.558 178.618 176.094 -0.057 0.000 1.051 178 V CA 2.067 64.427 62.300 0.099 0.000 1.036 178 V CB -1.020 30.897 31.823 0.157 0.000 0.654 178 V HN 0.203 nan 8.190 nan 0.000 0.451 179 Q N 0.216 120.007 119.800 -0.016 0.000 2.096 179 Q HA -0.224 4.115 4.340 -0.002 0.000 0.204 179 Q C 2.245 178.186 176.000 -0.097 0.000 0.982 179 Q CA 1.685 57.470 55.803 -0.030 0.000 0.850 179 Q CB -0.320 28.422 28.738 0.007 0.000 0.901 179 Q HN 0.638 nan 8.270 nan 0.000 0.422 180 K N -0.274 120.023 120.400 -0.170 0.000 2.243 180 K HA 0.050 4.369 4.320 -0.002 0.000 0.201 180 K C 1.368 177.779 176.600 -0.314 0.000 1.051 180 K CA 0.589 56.745 56.287 -0.218 0.000 0.970 180 K CB 0.290 32.663 32.500 -0.212 0.000 0.755 180 K HN 0.171 nan 8.250 nan 0.000 0.465 181 N N 0.264 118.661 118.700 -0.506 0.000 2.257 181 N HA 0.022 4.761 4.740 -0.002 0.000 0.200 181 N C 1.469 176.843 175.510 -0.226 0.000 1.163 181 N CA 0.153 52.888 53.050 -0.524 0.000 0.891 181 N CB 0.422 38.199 38.487 -1.183 0.000 1.067 181 N HN -0.018 nan 8.380 nan 0.000 0.497 182 I N 2.367 122.821 120.570 -0.193 0.000 2.567 182 I HA -0.136 4.032 4.170 -0.002 0.000 0.257 182 I C 2.142 178.334 176.117 0.125 0.000 1.184 182 I CA 0.580 61.894 61.300 0.023 0.000 1.451 182 I CB -0.123 37.884 38.000 0.012 0.000 1.089 182 I HN 0.056 nan 8.210 nan 0.000 0.441 183 A N 0.242 123.080 122.820 0.030 0.000 1.933 183 A HA -0.108 4.211 4.320 -0.002 0.000 0.218 183 A C 2.480 180.073 177.584 0.014 0.000 1.175 183 A CA 1.513 53.563 52.037 0.021 0.000 0.628 183 A CB -1.108 17.880 19.000 -0.019 0.000 0.814 183 A HN 0.463 nan 8.150 nan 0.000 0.444 184 A N -1.667 121.138 122.820 -0.024 0.000 2.131 184 A HA 0.028 4.347 4.320 -0.002 0.000 0.220 184 A C 1.570 178.987 177.584 -0.279 0.000 1.158 184 A CA 1.229 53.166 52.037 -0.167 0.000 0.665 184 A CB -0.663 18.173 19.000 -0.273 0.000 0.795 184 A HN 0.492 nan 8.150 nan 0.000 0.460 185 F N -1.321 118.591 119.950 -0.062 0.000 2.727 185 F HA 0.366 4.892 4.527 -0.002 0.000 0.302 185 F C 1.762 177.581 175.800 0.032 0.000 1.097 185 F CA 0.598 58.587 58.000 -0.020 0.000 1.330 185 F CB 0.357 39.341 39.000 -0.026 0.000 1.084 185 F HN 0.332 nan 8.300 nan 0.000 0.578 186 G N 0.355 109.242 108.800 0.145 0.000 2.141 186 G HA2 -0.154 3.804 3.960 -0.002 0.000 0.231 186 G HA3 -0.154 3.804 3.960 -0.002 0.000 0.231 186 G C 0.535 175.502 174.900 0.112 0.000 0.984 186 G CA -0.238 44.929 45.100 0.110 0.000 0.660 186 G HN 0.711 nan 8.290 nan 0.000 0.525 187 G N -0.682 108.193 108.800 0.125 0.000 2.462 187 G HA2 0.509 4.468 3.960 -0.002 0.000 0.319 187 G HA3 0.509 4.468 3.960 -0.002 0.000 0.319 187 G C -0.376 174.557 174.900 0.056 0.000 1.171 187 G CA -0.298 44.858 45.100 0.093 0.000 0.920 187 G HN 0.387 nan 8.290 nan 0.000 0.499 188 N N 0.984 119.707 118.700 0.039 0.000 2.501 188 N HA 0.325 5.063 4.740 -0.002 0.000 0.245 188 N C -1.490 174.031 175.510 0.018 0.000 0.974 188 N CA -2.450 50.612 53.050 0.021 0.000 0.941 188 N CB 2.178 40.672 38.487 0.012 0.000 1.122 188 N HN 0.034 nan 8.380 nan 0.000 0.507 189 P HA -0.078 nan 4.420 nan 0.000 0.225 189 P C 0.207 177.514 177.300 0.011 0.000 1.148 189 P CA 1.132 64.239 63.100 0.011 0.000 0.779 189 P CB 0.390 32.087 31.700 -0.005 0.000 0.780 190 K N -0.839 119.563 120.400 0.002 0.000 2.444 190 K HA 0.154 4.473 4.320 -0.002 0.000 0.193 190 K C 0.668 177.260 176.600 -0.014 0.000 1.024 190 K CA 0.188 56.471 56.287 -0.007 0.000 1.077 190 K CB 0.195 32.689 32.500 -0.009 0.000 0.833 190 K HN -0.091 nan 8.250 nan 0.000 0.517 191 S N 1.240 116.935 115.700 -0.009 0.000 2.216 191 S HA 0.262 4.731 4.470 -0.002 0.000 0.156 191 S C -1.211 173.383 174.600 -0.009 0.000 1.665 191 S CA -0.574 57.609 58.200 -0.028 0.000 1.262 191 S CB 0.428 63.600 63.200 -0.046 0.000 1.207 191 S HN -0.113 nan 8.310 nan 0.000 0.427 192 V N 3.534 123.461 119.914 0.022 0.000 2.444 192 V HA 0.534 4.653 4.120 -0.002 0.000 0.294 192 V C 0.001 176.162 176.094 0.111 0.000 1.022 192 V CA -0.480 61.865 62.300 0.074 0.000 0.850 192 V CB 1.934 33.829 31.823 0.119 0.000 0.992 192 V HN 0.645 nan 8.190 nan 0.000 0.426 193 T N 6.437 121.043 114.554 0.085 0.000 2.797 193 T HA 0.610 4.958 4.350 -0.002 0.000 0.279 193 T C -0.233 174.562 174.700 0.157 0.000 0.991 193 T CA -0.334 61.837 62.100 0.118 0.000 0.979 193 T CB 0.967 69.854 68.868 0.032 0.000 0.943 193 T HN 0.348 nan 8.240 nan 0.000 0.444 194 L N 4.967 126.279 121.223 0.148 0.000 2.326 194 L HA 0.652 4.990 4.340 -0.002 0.000 0.278 194 L C -0.418 176.620 176.870 0.280 0.000 1.092 194 L CA -0.788 54.104 54.840 0.086 0.000 0.810 194 L CB 0.338 42.245 42.059 -0.254 0.000 1.153 194 L HN 0.606 nan 8.230 nan 0.000 0.439 195 F N 0.432 120.408 119.950 0.044 0.000 2.599 195 F HA 0.973 5.498 4.527 -0.002 0.000 0.311 195 F C -0.288 175.436 175.800 -0.127 0.000 1.076 195 F CA -1.852 56.207 58.000 0.097 0.000 0.937 195 F CB 1.580 40.766 39.000 0.309 0.000 1.282 195 F HN 0.462 nan 8.300 nan 0.000 0.460 196 G N 0.927 109.521 108.800 -0.343 0.000 2.632 196 G HA2 0.483 4.442 3.960 -0.002 0.000 0.292 196 G HA3 0.483 4.442 3.960 -0.002 0.000 0.292 196 G C -2.576 172.042 174.900 -0.470 0.000 1.465 196 G CA -0.779 43.750 45.100 -0.952 0.000 0.824 196 G HN 0.886 nan 8.290 nan 0.000 0.509 197 E N 0.617 120.527 120.200 -0.483 0.000 2.266 197 E HA 0.652 5.001 4.350 -0.002 0.000 0.268 197 E C 0.718 177.282 176.600 -0.060 0.000 0.879 197 E CA 0.220 56.585 56.400 -0.058 0.000 0.762 197 E CB 2.203 32.020 29.700 0.195 0.000 1.199 197 E HN 0.810 nan 8.360 nan 0.000 0.422 198 S N 2.586 118.336 115.700 0.083 0.000 4.112 198 S HA -0.396 4.072 4.470 -0.002 0.000 0.602 198 S C 1.448 176.150 174.600 0.170 0.000 1.939 198 S CA 2.221 60.581 58.200 0.265 0.000 4.230 198 S CB -1.530 61.817 63.200 0.245 0.000 0.245 198 S HN 0.951 nan 8.310 nan 0.000 0.530 199 A N 0.911 123.707 122.820 -0.041 0.000 2.070 199 A HA 0.182 4.501 4.320 -0.002 0.000 0.220 199 A C 2.354 179.675 177.584 -0.440 0.000 1.159 199 A CA 2.231 54.009 52.037 -0.432 0.000 0.656 199 A CB -1.404 16.853 19.000 -1.238 0.000 0.800 199 A HN 1.441 nan 8.150 nan 0.000 0.453 200 G N -0.684 107.935 108.800 -0.302 0.000 2.421 200 G HA2 0.084 4.042 3.960 -0.002 0.000 0.217 200 G HA3 0.084 4.042 3.960 -0.002 0.000 0.217 200 G C 1.646 176.370 174.900 -0.293 0.000 1.143 200 G CA 1.113 45.988 45.100 -0.376 0.000 0.784 200 G HN 0.719 nan 8.290 nan 0.000 0.541 201 A N 1.109 123.816 122.820 -0.189 0.000 1.929 201 A HA 0.397 4.716 4.320 -0.002 0.000 0.216 201 A C 2.769 180.279 177.584 -0.123 0.000 1.176 201 A CA 1.878 53.833 52.037 -0.137 0.000 0.628 201 A CB -0.634 18.333 19.000 -0.054 0.000 0.816 201 A HN 0.655 nan 8.150 nan 0.000 0.444 202 A N -0.251 122.537 122.820 -0.053 0.000 1.933 202 A HA -0.076 4.243 4.320 -0.002 0.000 0.218 202 A C 2.428 180.045 177.584 0.055 0.000 1.175 202 A CA 2.070 54.098 52.037 -0.015 0.000 0.628 202 A CB -0.842 18.210 19.000 0.087 0.000 0.814 202 A HN 0.449 nan 8.150 nan 0.000 0.444 203 S N -0.336 115.397 115.700 0.054 0.000 2.359 203 S HA -0.152 4.316 4.470 -0.002 0.000 0.224 203 S C 1.891 176.505 174.600 0.024 0.000 1.035 203 S CA 1.448 59.652 58.200 0.006 0.000 1.018 203 S CB -0.627 62.516 63.200 -0.096 0.000 0.876 203 S HN 0.341 nan 8.310 nan 0.000 0.448 204 V N 2.560 122.467 119.914 -0.012 0.000 2.324 204 V HA -0.217 3.902 4.120 -0.002 0.000 0.250 204 V C 2.731 178.838 176.094 0.023 0.000 1.060 204 V CA 2.091 64.380 62.300 -0.017 0.000 1.042 204 V CB -1.085 30.672 31.823 -0.109 0.000 0.650 204 V HN 0.729 nan 8.190 nan 0.000 0.450 205 S N -0.513 115.167 115.700 -0.032 0.000 2.406 205 S HA -0.055 4.414 4.470 -0.002 0.000 0.228 205 S C 1.898 176.603 174.600 0.176 0.000 1.020 205 S CA 1.187 59.395 58.200 0.013 0.000 0.965 205 S CB -0.481 62.559 63.200 -0.268 0.000 0.798 205 S HN 0.527 nan 8.310 nan 0.000 0.488 206 L N 0.622 121.907 121.223 0.103 0.000 2.240 206 L HA 0.013 4.352 4.340 -0.002 0.000 0.211 206 L C 2.828 179.744 176.870 0.077 0.000 1.106 206 L CA 0.999 55.879 54.840 0.066 0.000 0.793 206 L CB -0.625 41.479 42.059 0.076 0.000 0.927 206 L HN 0.396 nan 8.230 nan 0.000 0.446 207 H N 0.022 119.188 119.070 0.160 0.000 2.423 207 H HA -0.088 4.466 4.556 -0.003 0.000 0.297 207 H C 2.353 177.834 175.328 0.255 0.000 1.075 207 H CA 1.219 57.336 56.048 0.115 0.000 1.342 207 H CB 0.027 29.706 29.762 -0.140 0.000 1.395 207 H HN 0.332 nan 8.280 nan 0.000 0.530 208 L N 0.449 121.932 121.223 0.434 0.000 2.187 208 L HA -0.165 4.173 4.340 -0.002 0.000 0.213 208 L C 2.209 179.307 176.870 0.379 0.000 1.100 208 L CA 0.782 55.941 54.840 0.532 0.000 0.765 208 L CB -0.183 42.212 42.059 0.561 0.000 0.904 208 L HN 0.203 nan 8.230 nan 0.000 0.437 209 L N -1.897 119.454 121.223 0.214 0.000 2.529 209 L HA 0.077 4.416 4.340 -0.002 0.000 0.223 209 L C 1.137 177.972 176.870 -0.059 0.000 1.113 209 L CA -0.061 54.831 54.840 0.086 0.000 0.861 209 L CB 0.091 42.119 42.059 -0.052 0.000 1.012 209 L HN 0.054 nan 8.230 nan 0.000 0.461 210 S N 0.104 115.708 115.700 -0.161 0.000 2.457 210 S HA 0.305 4.774 4.470 -0.002 0.000 0.289 210 S C -1.690 172.804 174.600 -0.177 0.000 1.163 210 S CA -1.447 56.499 58.200 -0.423 0.000 1.078 210 S CB 1.349 63.828 63.200 -1.200 0.000 0.987 210 S HN -0.114 nan 8.310 nan 0.000 0.482 211 P HA 0.117 nan 4.420 nan 0.000 0.225 211 P C 1.459 178.762 177.300 0.005 0.000 1.156 211 P CA 0.527 63.606 63.100 -0.036 0.000 0.787 211 P CB -0.093 31.563 31.700 -0.072 0.000 0.802 212 G N -0.369 108.412 108.800 -0.031 0.000 2.448 212 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.219 212 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.219 212 G C 1.468 176.449 174.900 0.134 0.000 1.127 212 G CA 0.626 45.763 45.100 0.063 0.000 0.766 212 G HN 0.228 nan 8.290 nan 0.000 0.552 213 S N -0.866 114.920 115.700 0.144 0.000 2.524 213 S HA 0.069 4.538 4.470 -0.002 0.000 0.216 213 S C 1.690 176.513 174.600 0.373 0.000 0.987 213 S CA 0.228 58.621 58.200 0.321 0.000 0.909 213 S CB -0.121 63.358 63.200 0.465 0.000 0.781 213 S HN 0.691 nan 8.310 nan 0.000 0.521 214 H N 2.466 121.610 119.070 0.123 0.000 2.353 214 H HA -0.099 4.455 4.556 -0.003 0.000 0.298 214 H C 1.987 177.255 175.328 -0.101 0.000 1.103 214 H CA 1.927 57.962 56.048 -0.023 0.000 1.293 214 H CB 0.017 29.756 29.762 -0.038 0.000 1.372 214 H HN 0.438 nan 8.280 nan 0.000 0.501 215 S N -0.397 115.402 115.700 0.165 0.000 2.605 215 S HA 0.090 4.559 4.470 -0.002 0.000 0.217 215 S C 1.182 175.822 174.600 0.067 0.000 0.958 215 S CA -0.117 58.139 58.200 0.092 0.000 0.919 215 S CB -0.021 63.235 63.200 0.095 0.000 0.780 215 S HN 0.439 nan 8.310 nan 0.000 0.507 216 L N 1.016 122.324 121.223 0.143 0.000 2.728 216 L HA 0.509 4.848 4.340 -0.002 0.000 0.238 216 L C -0.150 176.904 176.870 0.306 0.000 1.143 216 L CA -0.418 54.542 54.840 0.200 0.000 0.937 216 L CB -0.195 41.998 42.059 0.223 0.000 1.225 216 L HN 0.536 nan 8.230 nan 0.000 0.507 217 F N -4.712 115.232 119.950 -0.010 0.000 2.773 217 F HA 0.461 4.986 4.527 -0.002 0.000 0.314 217 F C 0.246 176.027 175.800 -0.032 0.000 1.160 217 F CA -0.885 57.104 58.000 -0.019 0.000 0.920 217 F CB 0.671 39.659 39.000 -0.020 0.000 1.323 217 F HN -0.316 nan 8.300 nan 0.000 0.457 218 T N -0.508 114.032 114.554 -0.023 0.000 3.044 218 T HA 0.411 4.760 4.350 -0.002 0.000 0.237 218 T C 0.501 175.145 174.700 -0.093 0.000 1.001 218 T CA 0.395 62.411 62.100 -0.141 0.000 1.160 218 T CB 0.128 68.955 68.868 -0.069 0.000 0.889 218 T HN 0.522 nan 8.240 nan 0.000 0.442 219 R N -0.388 120.191 120.500 0.132 0.000 2.846 219 R HA 0.794 5.133 4.340 -0.002 0.000 0.263 219 R C -1.850 174.682 176.300 0.386 0.000 1.080 219 R CA -0.776 55.423 56.100 0.166 0.000 0.961 219 R CB 2.078 32.285 30.300 -0.155 0.000 1.231 219 R HN 0.298 nan 8.270 nan 0.000 0.465 220 A N 1.074 124.142 122.820 0.414 0.000 2.574 220 A HA 0.683 5.002 4.320 -0.002 0.000 0.297 220 A C -1.409 176.308 177.584 0.221 0.000 1.062 220 A CA -0.579 51.641 52.037 0.305 0.000 0.686 220 A CB 1.338 20.481 19.000 0.238 0.000 1.285 220 A HN 0.533 nan 8.150 nan 0.000 0.403 221 I N 1.598 122.234 120.570 0.111 0.000 2.447 221 I HA 0.368 4.537 4.170 -0.002 0.000 0.287 221 I C -1.459 174.671 176.117 0.021 0.000 1.023 221 I CA -0.559 60.719 61.300 -0.037 0.000 1.083 221 I CB 1.949 39.932 38.000 -0.029 0.000 1.245 221 I HN 0.431 nan 8.210 nan 0.000 0.434 222 L N 6.676 127.872 121.223 -0.045 0.000 2.324 222 L HA 0.386 4.724 4.340 -0.002 0.000 0.274 222 L C -0.338 176.541 176.870 0.014 0.000 1.012 222 L CA -0.089 54.713 54.840 -0.064 0.000 0.859 222 L CB 1.306 43.249 42.059 -0.193 0.000 1.224 222 L HN 0.500 nan 8.230 nan 0.000 0.429 223 Q N 1.833 121.706 119.800 0.122 0.000 2.331 223 Q HA 0.394 4.733 4.340 -0.002 0.000 0.257 223 Q C 0.312 176.391 176.000 0.131 0.000 0.957 223 Q CA -0.436 55.500 55.803 0.221 0.000 0.923 223 Q CB 1.131 30.091 28.738 0.370 0.000 1.212 223 Q HN 0.608 nan 8.270 nan 0.000 0.443 224 S N 1.239 117.003 115.700 0.107 0.000 3.559 224 S HA -0.177 4.291 4.470 -0.002 0.000 0.369 224 S C 0.047 174.870 174.600 0.373 0.000 0.987 224 S CA 0.516 58.840 58.200 0.205 0.000 1.187 224 S CB -1.225 62.057 63.200 0.135 0.000 0.914 224 S HN 0.996 nan 8.310 nan 0.000 0.480 225 G N -0.644 108.286 108.800 0.217 0.000 2.387 225 G HA2 0.665 4.624 3.960 -0.002 0.000 0.294 225 G HA3 0.665 4.624 3.960 -0.002 0.000 0.294 225 G C -1.047 173.788 174.900 -0.109 0.000 1.509 225 G CA 0.151 45.379 45.100 0.214 0.000 0.806 225 G HN 1.332 nan 8.290 nan 0.000 0.546 226 S N -1.213 114.317 115.700 -0.284 0.000 2.578 226 S HA 0.512 4.981 4.470 -0.002 0.000 0.272 226 S C 0.503 174.776 174.600 -0.545 0.000 1.145 226 S CA -0.121 57.761 58.200 -0.530 0.000 0.835 226 S CB 0.869 63.633 63.200 -0.726 0.000 1.104 226 S HN 1.936 nan 8.310 nan 0.000 0.458 227 F N 1.555 121.284 119.950 -0.368 0.000 2.365 227 F HA 0.059 4.585 4.527 -0.003 0.000 0.300 227 F C 1.625 177.238 175.800 -0.312 0.000 1.090 227 F CA 1.210 59.035 58.000 -0.292 0.000 1.408 227 F CB -0.567 38.338 39.000 -0.158 0.000 1.060 227 F HN 0.648 nan 8.300 nan 0.000 0.534 228 N N 1.565 119.550 118.700 -1.192 0.000 2.449 228 N HA 0.094 4.833 4.740 -0.002 0.000 0.191 228 N C 0.458 175.626 175.510 -0.571 0.000 1.161 228 N CA 0.537 53.154 53.050 -0.721 0.000 0.863 228 N CB -0.624 37.447 38.487 -0.693 0.000 0.980 228 N HN 0.388 nan 8.380 nan 0.000 0.458 229 A N 2.134 124.500 122.820 -0.758 0.000 2.498 229 A HA 0.233 4.552 4.320 -0.002 0.000 0.239 229 A C -0.970 176.046 177.584 -0.947 0.000 1.068 229 A CA -0.945 50.506 52.037 -0.977 0.000 0.766 229 A CB 0.309 18.382 19.000 -1.544 0.000 1.003 229 A HN 0.115 nan 8.150 nan 0.000 0.497 230 P HA -0.117 nan 4.420 nan 0.000 0.222 230 P C 1.045 178.130 177.300 -0.359 0.000 1.147 230 P CA 1.295 64.105 63.100 -0.485 0.000 0.790 230 P CB -0.087 31.320 31.700 -0.489 0.000 0.780 231 W N -1.442 119.662 121.300 -0.326 0.000 3.290 231 W HA 0.562 5.221 4.660 -0.002 0.000 0.287 231 W C 1.053 177.428 176.519 -0.240 0.000 1.288 231 W CA 0.344 57.526 57.345 -0.272 0.000 1.725 231 W CB -1.100 28.163 29.460 -0.329 0.000 1.103 231 W HN -0.101 nan 8.180 nan 0.000 0.670 232 A N 1.176 123.633 122.820 -0.604 0.000 2.095 232 A HA 0.323 4.641 4.320 -0.002 0.000 0.212 232 A C 0.685 178.130 177.584 -0.232 0.000 1.162 232 A CA 0.703 52.504 52.037 -0.394 0.000 0.753 232 A CB -0.300 18.244 19.000 -0.759 0.000 0.840 232 A HN -0.012 nan 8.150 nan 0.000 0.468 233 V N 0.291 120.081 119.914 -0.206 0.000 2.656 233 V HA 0.416 4.535 4.120 -0.002 0.000 0.307 233 V C -0.385 175.633 176.094 -0.127 0.000 1.051 233 V CA -0.579 61.621 62.300 -0.167 0.000 0.893 233 V CB 1.736 33.510 31.823 -0.081 0.000 0.999 233 V HN 0.176 nan 8.190 nan 0.000 0.426 234 T N 3.025 117.501 114.554 -0.131 0.000 2.837 234 T HA 0.372 4.721 4.350 -0.002 0.000 0.285 234 T C 0.400 175.067 174.700 -0.055 0.000 0.984 234 T CA -0.165 61.879 62.100 -0.095 0.000 1.049 234 T CB 1.316 70.118 68.868 -0.110 0.000 0.947 234 T HN 0.979 nan 8.240 nan 0.000 0.472 235 S N 2.899 118.581 115.700 -0.030 0.000 2.576 235 S HA 0.114 4.583 4.470 -0.002 0.000 0.272 235 S C 1.304 175.912 174.600 0.015 0.000 1.352 235 S CA -0.569 57.635 58.200 0.007 0.000 1.021 235 S CB 0.259 63.484 63.200 0.041 0.000 0.887 235 S HN 0.455 nan 8.310 nan 0.000 0.542 236 L N 1.669 122.919 121.223 0.044 0.000 2.156 236 L HA 0.092 4.431 4.340 -0.002 0.000 0.208 236 L C 2.141 179.068 176.870 0.096 0.000 1.095 236 L CA 1.536 56.409 54.840 0.055 0.000 0.770 236 L CB -1.430 40.663 42.059 0.056 0.000 0.914 236 L HN 0.914 nan 8.230 nan 0.000 0.439 237 Y N 0.934 121.228 120.300 -0.011 0.000 2.128 237 Y HA -0.279 4.270 4.550 -0.003 0.000 0.284 237 Y C 2.388 178.274 175.900 -0.024 0.000 1.154 237 Y CA 2.047 60.138 58.100 -0.015 0.000 1.149 237 Y CB -0.280 38.171 38.460 -0.014 0.000 0.976 237 Y HN 0.336 nan 8.280 nan 0.000 0.505 238 E N -0.208 119.869 120.200 -0.204 0.000 2.110 238 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 238 E C 2.372 178.837 176.600 -0.225 0.000 0.988 238 E CA 1.056 57.275 56.400 -0.301 0.000 0.804 238 E CB -0.341 29.252 29.700 -0.177 0.000 0.745 238 E HN 0.541 nan 8.360 nan 0.000 0.458 239 A N 1.453 124.205 122.820 -0.115 0.000 1.873 239 A HA -0.164 4.155 4.320 -0.002 0.000 0.215 239 A C 2.090 179.655 177.584 -0.031 0.000 1.186 239 A CA 1.129 53.133 52.037 -0.055 0.000 0.616 239 A CB -0.270 18.734 19.000 0.006 0.000 0.823 239 A HN 0.038 nan 8.150 nan 0.000 0.442 240 R N -0.787 119.695 120.500 -0.030 0.000 2.075 240 R HA -0.128 4.210 4.340 -0.002 0.000 0.232 240 R C 2.102 178.371 176.300 -0.052 0.000 1.126 240 R CA 1.493 57.588 56.100 -0.009 0.000 0.963 240 R CB -0.582 29.741 30.300 0.038 0.000 0.858 240 R HN 0.607 nan 8.270 nan 0.000 0.435 241 N N 0.846 119.448 118.700 -0.163 0.000 2.094 241 N HA -0.174 4.564 4.740 -0.002 0.000 0.191 241 N C 1.733 177.169 175.510 -0.124 0.000 1.023 241 N CA 1.503 54.435 53.050 -0.195 0.000 0.857 241 N CB 0.020 38.263 38.487 -0.407 0.000 1.013 241 N HN 0.118 nan 8.380 nan 0.000 0.426 242 R N -1.121 119.298 120.500 -0.136 0.000 2.073 242 R HA 0.019 4.358 4.340 -0.002 0.000 0.229 242 R C 1.985 178.338 176.300 0.088 0.000 1.120 242 R CA 1.603 57.633 56.100 -0.116 0.000 0.967 242 R CB -0.371 29.732 30.300 -0.328 0.000 0.862 242 R HN 0.235 nan 8.270 nan 0.000 0.436 243 T N 1.525 116.161 114.554 0.136 0.000 2.737 243 T HA -0.077 4.272 4.350 -0.002 0.000 0.265 243 T C 1.841 176.577 174.700 0.060 0.000 1.038 243 T CA 0.964 63.149 62.100 0.141 0.000 1.144 243 T CB -0.158 68.744 68.868 0.058 0.000 0.866 243 T HN 0.108 nan 8.240 nan 0.000 0.434 244 L N 1.139 122.378 121.223 0.027 0.000 2.043 244 L HA -0.181 4.158 4.340 -0.002 0.000 0.212 244 L C 2.564 179.450 176.870 0.027 0.000 1.075 244 L CA 1.178 56.028 54.840 0.017 0.000 0.752 244 L CB -0.657 41.406 42.059 0.007 0.000 0.891 244 L HN 0.245 nan 8.230 nan 0.000 0.432 245 N N 0.034 118.752 118.700 0.029 0.000 2.106 245 N HA -0.180 4.558 4.740 -0.002 0.000 0.188 245 N C 1.727 177.285 175.510 0.081 0.000 1.029 245 N CA 1.014 54.088 53.050 0.040 0.000 0.848 245 N CB -0.458 38.041 38.487 0.020 0.000 1.007 245 N HN 0.137 nan 8.380 nan 0.000 0.423 246 L N 1.011 122.311 121.223 0.128 0.000 2.079 246 L HA -0.096 4.243 4.340 -0.002 0.000 0.210 246 L C 2.001 178.922 176.870 0.084 0.000 1.081 246 L CA 1.623 56.552 54.840 0.149 0.000 0.752 246 L CB -0.850 41.344 42.059 0.224 0.000 0.896 246 L HN 0.150 nan 8.230 nan 0.000 0.433 247 A N -0.478 122.374 122.820 0.052 0.000 1.858 247 A HA -0.289 4.030 4.320 -0.002 0.000 0.216 247 A C 2.437 180.043 177.584 0.036 0.000 1.190 247 A CA 2.072 54.126 52.037 0.029 0.000 0.617 247 A CB -0.717 18.290 19.000 0.011 0.000 0.827 247 A HN 0.491 nan 8.150 nan 0.000 0.443 248 K N -0.394 120.027 120.400 0.035 0.000 2.020 248 K HA -0.130 4.189 4.320 -0.002 0.000 0.212 248 K C 1.871 178.494 176.600 0.038 0.000 1.050 248 K CA 1.763 58.069 56.287 0.031 0.000 0.929 248 K CB -0.410 32.104 32.500 0.024 0.000 0.714 248 K HN 0.443 nan 8.250 nan 0.000 0.443 249 L N 0.375 121.631 121.223 0.055 0.000 2.187 249 L HA -0.155 4.184 4.340 -0.002 0.000 0.213 249 L C 1.936 178.845 176.870 0.065 0.000 1.100 249 L CA 1.730 56.609 54.840 0.067 0.000 0.765 249 L CB -0.437 41.688 42.059 0.111 0.000 0.904 249 L HN 0.492 nan 8.230 nan 0.000 0.437 250 T N -4.490 110.101 114.554 0.062 0.000 3.092 250 T HA 0.319 4.668 4.350 -0.002 0.000 0.258 250 T C 1.183 175.909 174.700 0.043 0.000 1.031 250 T CA 0.249 62.384 62.100 0.058 0.000 0.925 250 T CB 0.682 69.589 68.868 0.065 0.000 1.036 250 T HN 0.374 nan 8.240 nan 0.000 0.544 251 G N 0.191 109.013 108.800 0.036 0.000 2.225 251 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.264 251 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.264 251 G C 0.499 175.414 174.900 0.026 0.000 1.060 251 G CA -0.069 45.048 45.100 0.027 0.000 0.833 251 G HN 0.590 nan 8.290 nan 0.000 0.498 252 c N 0.711 119.327 118.600 0.027 0.000 3.243 252 c HA 0.454 5.023 4.570 -0.002 0.000 0.286 252 c C 1.590 175.689 174.090 0.016 0.000 1.373 252 c CA 0.329 56.672 56.329 0.023 0.000 1.749 252 c CB -0.593 41.933 42.510 0.027 0.000 2.313 252 c HN 0.655 nan 8.230 nan 0.000 0.644 253 S N 2.659 118.368 115.700 0.016 0.000 2.546 253 S HA 0.273 4.741 4.470 -0.002 0.000 0.290 253 S C 0.185 174.791 174.600 0.010 0.000 1.262 253 S CA 0.618 58.825 58.200 0.012 0.000 1.083 253 S CB 0.172 63.380 63.200 0.013 0.000 0.859 253 S HN 0.491 nan 8.310 nan 0.000 0.495 254 R N 1.814 122.318 120.500 0.008 0.000 2.855 254 R HA 0.265 4.603 4.340 -0.002 0.000 0.266 254 R C 0.649 176.953 176.300 0.006 0.000 1.034 254 R CA -0.828 55.277 56.100 0.007 0.000 0.944 254 R CB 0.684 30.988 30.300 0.007 0.000 1.219 254 R HN 0.600 nan 8.270 nan 0.000 0.474 255 E N 0.138 120.342 120.200 0.007 0.000 2.371 255 E HA -0.047 4.301 4.350 -0.002 0.000 0.194 255 E C 0.013 176.616 176.600 0.006 0.000 1.012 255 E CA 0.638 57.042 56.400 0.007 0.000 0.860 255 E CB -0.048 29.656 29.700 0.007 0.000 0.811 255 E HN 0.333 nan 8.360 nan 0.000 0.502 256 N N 1.854 120.557 118.700 0.005 0.000 2.462 256 N HA 0.020 4.759 4.740 -0.002 0.000 0.242 256 N C 0.386 175.896 175.510 0.001 0.000 1.010 256 N CA -0.040 53.012 53.050 0.004 0.000 0.939 256 N CB 0.954 39.444 38.487 0.005 0.000 1.127 256 N HN 0.052 nan 8.380 nan 0.000 0.509 257 E N 1.426 121.626 120.200 -0.001 0.000 2.147 257 E HA -0.205 4.144 4.350 -0.002 0.000 0.199 257 E C 0.784 177.376 176.600 -0.012 0.000 1.005 257 E CA 1.553 57.948 56.400 -0.007 0.000 0.810 257 E CB 0.212 29.909 29.700 -0.005 0.000 0.736 257 E HN 0.601 nan 8.360 nan 0.000 0.460 258 T N 0.700 115.251 114.554 -0.005 0.000 2.708 258 T HA -0.138 4.211 4.350 -0.002 0.000 0.266 258 T C 1.640 176.342 174.700 0.003 0.000 1.037 258 T CA 0.878 62.977 62.100 -0.001 0.000 1.146 258 T CB -0.076 68.794 68.868 0.003 0.000 0.865 258 T HN 0.149 nan 8.240 nan 0.000 0.435 259 E N 0.587 120.789 120.200 0.004 0.000 2.118 259 E HA -0.108 4.240 4.350 -0.002 0.000 0.195 259 E C 2.197 178.801 176.600 0.007 0.000 0.992 259 E CA 0.890 57.295 56.400 0.008 0.000 0.804 259 E CB -0.285 29.419 29.700 0.008 0.000 0.741 259 E HN 0.544 nan 8.360 nan 0.000 0.458 260 I N 1.062 121.630 120.570 -0.004 0.000 2.127 260 I HA -0.297 3.872 4.170 -0.002 0.000 0.241 260 I C 2.323 178.429 176.117 -0.019 0.000 1.075 260 I CA 0.832 62.125 61.300 -0.012 0.000 1.334 260 I CB -0.328 37.656 38.000 -0.027 0.000 1.040 260 I HN 0.103 nan 8.210 nan 0.000 0.405 261 I N 0.938 121.488 120.570 -0.033 0.000 2.286 261 I HA -0.268 3.900 4.170 -0.002 0.000 0.248 261 I C 2.516 178.672 176.117 0.066 0.000 1.115 261 I CA 1.541 62.822 61.300 -0.032 0.000 1.392 261 I CB -1.304 36.675 38.000 -0.034 0.000 1.065 261 I HN 0.242 nan 8.210 nan 0.000 0.418 262 K N 1.145 121.574 120.400 0.049 0.000 2.026 262 K HA -0.196 4.122 4.320 -0.002 0.000 0.208 262 K C 2.479 179.115 176.600 0.061 0.000 1.048 262 K CA 1.772 58.093 56.287 0.057 0.000 0.929 262 K CB -0.864 31.657 32.500 0.035 0.000 0.713 262 K HN 0.356 nan 8.250 nan 0.000 0.439 263 c N 0.372 119.000 118.600 0.046 0.000 2.413 263 c HA -0.061 4.508 4.570 -0.002 0.000 0.276 263 c C 2.432 176.566 174.090 0.073 0.000 1.236 263 c CA 0.953 57.310 56.329 0.047 0.000 1.735 263 c CB -1.117 41.413 42.510 0.032 0.000 2.031 263 c HN 0.604 nan 8.230 nan 0.000 0.474 264 L N 0.180 121.460 121.223 0.095 0.000 2.131 264 L HA -0.087 4.251 4.340 -0.002 0.000 0.210 264 L C 2.955 179.975 176.870 0.249 0.000 1.092 264 L CA 1.354 56.295 54.840 0.168 0.000 0.759 264 L CB -0.646 41.496 42.059 0.137 0.000 0.903 264 L HN 0.347 nan 8.230 nan 0.000 0.435 265 R N -0.149 120.492 120.500 0.234 0.000 2.237 265 R HA -0.084 4.254 4.340 -0.002 0.000 0.219 265 R C 1.273 177.604 176.300 0.053 0.000 1.080 265 R CA 0.697 56.876 56.100 0.132 0.000 0.995 265 R CB -0.245 30.120 30.300 0.108 0.000 0.875 265 R HN 0.417 nan 8.270 nan 0.000 0.462 266 N N 0.296 119.031 118.700 0.058 0.000 2.353 266 N HA -0.008 4.731 4.740 -0.002 0.000 0.185 266 N C -0.247 175.282 175.510 0.031 0.000 1.098 266 N CA 0.545 53.615 53.050 0.034 0.000 0.872 266 N CB 0.358 38.865 38.487 0.033 0.000 0.970 266 N HN -0.059 nan 8.380 nan 0.000 0.467 267 K N 1.880 122.308 120.400 0.046 0.000 2.218 267 K HA 0.078 4.396 4.320 -0.002 0.000 0.276 267 K C 0.040 176.655 176.600 0.025 0.000 1.022 267 K CA -0.397 55.916 56.287 0.043 0.000 0.946 267 K CB 0.615 33.155 32.500 0.066 0.000 1.000 267 K HN 0.222 nan 8.250 nan 0.000 0.468 268 D N 1.564 121.976 120.400 0.020 0.000 2.344 268 D HA 0.119 4.758 4.640 -0.002 0.000 0.244 268 D C -1.787 174.518 176.300 0.009 0.000 1.134 268 D CA -1.516 52.489 54.000 0.008 0.000 0.930 268 D CB 0.622 41.426 40.800 0.007 0.000 1.175 268 D HN 0.080 nan 8.370 nan 0.000 0.437 269 P HA -0.187 nan 4.420 nan 0.000 0.216 269 P C 1.330 178.640 177.300 0.017 0.000 1.150 269 P CA 1.151 64.247 63.100 -0.006 0.000 0.837 269 P CB 0.090 31.777 31.700 -0.021 0.000 0.786 270 Q N 0.120 119.931 119.800 0.020 0.000 2.135 270 Q HA -0.190 4.148 4.340 -0.002 0.000 0.204 270 Q C 2.059 178.086 176.000 0.044 0.000 0.981 270 Q CA 1.574 57.395 55.803 0.030 0.000 0.856 270 Q CB -0.682 28.071 28.738 0.026 0.000 0.902 270 Q HN 0.482 nan 8.270 nan 0.000 0.425 271 E N -0.206 120.022 120.200 0.046 0.000 2.072 271 E HA -0.118 4.230 4.350 -0.002 0.000 0.191 271 E C 2.137 178.783 176.600 0.076 0.000 0.985 271 E CA 0.694 57.130 56.400 0.061 0.000 0.801 271 E CB -0.095 29.638 29.700 0.056 0.000 0.750 271 E HN 0.305 nan 8.360 nan 0.000 0.452 272 I N 1.067 121.680 120.570 0.071 0.000 2.142 272 I HA -0.299 3.870 4.170 -0.002 0.000 0.240 272 I C 2.378 178.543 176.117 0.081 0.000 1.078 272 I CA 1.075 62.424 61.300 0.082 0.000 1.343 272 I CB -0.191 37.859 38.000 0.084 0.000 1.046 272 I HN 0.095 nan 8.210 nan 0.000 0.405 273 L N -0.285 120.976 121.223 0.063 0.000 2.012 273 L HA -0.253 4.086 4.340 -0.002 0.000 0.210 273 L C 2.576 179.480 176.870 0.056 0.000 1.073 273 L CA 1.061 55.937 54.840 0.060 0.000 0.748 273 L CB -0.587 41.499 42.059 0.044 0.000 0.891 273 L HN 0.279 nan 8.230 nan 0.000 0.431 274 L N 0.107 121.368 121.223 0.064 0.000 2.081 274 L HA -0.242 4.096 4.340 -0.002 0.000 0.212 274 L C 1.775 178.705 176.870 0.101 0.000 1.080 274 L CA 2.030 56.917 54.840 0.077 0.000 0.754 274 L CB -0.588 41.530 42.059 0.099 0.000 0.893 274 L HN 0.275 nan 8.230 nan 0.000 0.433 275 N N -1.519 117.260 118.700 0.132 0.000 2.373 275 N HA -0.034 4.704 4.740 -0.002 0.000 0.181 275 N C 1.393 177.003 175.510 0.168 0.000 1.082 275 N CA 0.265 53.438 53.050 0.206 0.000 0.885 275 N CB 0.158 38.764 38.487 0.198 0.000 0.977 275 N HN 0.403 nan 8.380 nan 0.000 0.462 276 E N 0.878 121.157 120.200 0.132 0.000 2.153 276 E HA -0.149 4.200 4.350 -0.002 0.000 0.194 276 E C 1.864 178.485 176.600 0.036 0.000 0.988 276 E CA 0.956 57.486 56.400 0.217 0.000 0.811 276 E CB -0.045 29.811 29.700 0.260 0.000 0.746 276 E HN 0.398 nan 8.360 nan 0.000 0.466 277 A N 0.461 123.165 122.820 -0.194 0.000 2.070 277 A HA -0.127 4.191 4.320 -0.002 0.000 0.220 277 A C 1.344 178.682 177.584 -0.410 0.000 1.159 277 A CA 1.016 52.807 52.037 -0.409 0.000 0.656 277 A CB -0.297 18.286 19.000 -0.696 0.000 0.800 277 A HN 0.170 nan 8.150 nan 0.000 0.453 278 F N -0.984 118.993 119.950 0.045 0.000 2.664 278 F HA 0.131 4.656 4.527 -0.002 0.000 0.303 278 F C 1.937 177.737 175.800 -0.001 0.000 1.092 278 F CA 0.028 58.042 58.000 0.023 0.000 1.305 278 F CB -0.227 38.792 39.000 0.031 0.000 1.054 278 F HN 0.114 nan 8.300 nan 0.000 0.565 279 V N -2.583 117.396 119.914 0.109 0.000 2.407 279 V HA 0.007 4.125 4.120 -0.002 0.000 0.245 279 V C 0.959 177.012 176.094 -0.070 0.000 1.041 279 V CA 0.390 62.698 62.300 0.014 0.000 1.040 279 V CB -1.005 30.788 31.823 -0.050 0.000 0.671 279 V HN -0.111 nan 8.190 nan 0.000 0.455 280 V N 2.790 122.648 119.914 -0.094 0.000 2.585 280 V HA 0.165 4.283 4.120 -0.002 0.000 0.296 280 V C -0.716 175.340 176.094 -0.064 0.000 1.035 280 V CA -0.390 61.846 62.300 -0.108 0.000 1.084 280 V CB 0.554 32.324 31.823 -0.089 0.000 0.953 280 V HN 0.409 nan 8.190 nan 0.000 0.483 281 P HA 0.000 nan 4.420 nan 0.000 0.220 281 P C -0.213 177.060 177.300 -0.045 0.000 1.152 281 P CA 0.995 64.008 63.100 -0.144 0.000 0.812 281 P CB 0.045 31.570 31.700 -0.291 0.000 0.792 282 Y N -2.760 117.549 120.300 0.014 0.000 2.317 282 Y HA 0.740 5.289 4.550 -0.002 0.000 0.329 282 Y C 0.039 175.930 175.900 -0.016 0.000 1.101 282 Y CA -1.705 56.401 58.100 0.010 0.000 1.228 282 Y CB 0.441 38.908 38.460 0.013 0.000 1.123 282 Y HN -0.166 nan 8.280 nan 0.000 0.457 283 G N 1.613 110.528 108.800 0.191 0.000 2.588 283 G HA2 0.543 4.501 3.960 -0.002 0.000 0.281 283 G HA3 0.543 4.501 3.960 -0.002 0.000 0.281 283 G C -0.317 174.591 174.900 0.013 0.000 1.236 283 G CA -0.139 45.018 45.100 0.095 0.000 0.969 283 G HN 0.813 nan 8.290 nan 0.000 0.504 284 T N -3.071 111.444 114.554 -0.065 0.000 2.883 284 T HA 0.559 4.907 4.350 -0.002 0.000 0.284 284 T C -2.107 172.471 174.700 -0.203 0.000 1.041 284 T CA -1.424 60.547 62.100 -0.216 0.000 1.007 284 T CB 1.959 70.671 68.868 -0.259 0.000 1.220 284 T HN 0.132 nan 8.240 nan 0.000 0.552 285 P HA 0.164 nan 4.420 nan 0.000 0.228 285 P C 0.707 177.922 177.300 -0.141 0.000 1.151 285 P CA 0.521 63.539 63.100 -0.137 0.000 0.770 285 P CB -0.108 31.584 31.700 -0.014 0.000 0.786 286 L N -2.083 119.036 121.223 -0.173 0.000 2.667 286 L HA 0.174 4.513 4.340 -0.002 0.000 0.232 286 L C 0.911 177.821 176.870 0.066 0.000 1.138 286 L CA 0.149 54.862 54.840 -0.211 0.000 0.921 286 L CB -0.232 41.636 42.059 -0.319 0.000 1.180 286 L HN -0.220 nan 8.230 nan 0.000 0.487 287 S N -0.107 115.608 115.700 0.026 0.000 2.560 287 S HA 0.237 4.706 4.470 -0.002 0.000 0.284 287 S C 0.013 174.681 174.600 0.113 0.000 1.327 287 S CA -0.269 57.964 58.200 0.055 0.000 1.055 287 S CB 0.635 63.839 63.200 0.007 0.000 0.868 287 S HN -0.045 nan 8.310 nan 0.000 0.506 288 V N 6.358 126.309 119.914 0.062 0.000 2.313 288 V HA 0.206 4.324 4.120 -0.002 0.000 0.278 288 V C 0.820 176.885 176.094 -0.049 0.000 1.017 288 V CA -0.567 61.758 62.300 0.042 0.000 0.823 288 V CB 0.972 32.818 31.823 0.038 0.000 1.010 288 V HN 0.926 nan 8.190 nan 0.000 0.443 289 N N 3.617 122.281 118.700 -0.060 0.000 2.084 289 N HA -0.014 4.724 4.740 -0.002 0.000 0.190 289 N C -0.429 174.735 175.510 -0.576 0.000 1.030 289 N CA 1.388 54.274 53.050 -0.272 0.000 0.849 289 N CB 0.055 38.456 38.487 -0.143 0.000 1.012 289 N HN 0.533 nan 8.380 nan 0.000 0.423 290 F N -0.502 119.467 119.950 0.032 0.000 2.612 290 F HA 0.565 5.091 4.527 -0.002 0.000 0.332 290 F C 0.522 176.283 175.800 -0.065 0.000 1.167 290 F CA -0.850 57.179 58.000 0.048 0.000 0.970 290 F CB 2.002 41.097 39.000 0.158 0.000 1.234 290 F HN -0.093 nan 8.300 nan 0.000 0.453 291 G N 2.223 110.947 108.800 -0.127 0.000 2.911 291 G HA2 0.662 4.621 3.960 -0.002 0.000 0.299 291 G HA3 0.662 4.621 3.960 -0.002 0.000 0.299 291 G C -3.255 171.279 174.900 -0.611 0.000 1.283 291 G CA -1.862 42.764 45.100 -0.790 0.000 0.805 291 G HN 0.154 nan 8.290 nan 0.000 0.548 292 P HA 0.237 nan 4.420 nan 0.000 0.265 292 P C -0.063 177.112 177.300 -0.208 0.000 1.187 292 P CA 0.414 63.235 63.100 -0.464 0.000 0.766 292 P CB 0.788 32.121 31.700 -0.613 0.000 0.820 293 T N -1.724 112.785 114.554 -0.075 0.000 2.865 293 T HA 0.430 4.778 4.350 -0.002 0.000 0.294 293 T C -0.473 174.217 174.700 -0.017 0.000 1.119 293 T CA -0.886 61.193 62.100 -0.036 0.000 1.007 293 T CB 0.611 69.488 68.868 0.016 0.000 1.225 293 T HN -0.029 nan 8.240 nan 0.000 0.515 294 V N 3.104 123.014 119.914 -0.008 0.000 2.387 294 V HA 0.206 4.325 4.120 -0.002 0.000 0.260 294 V C 0.703 176.816 176.094 0.032 0.000 1.054 294 V CA -0.043 62.259 62.300 0.003 0.000 0.967 294 V CB 0.034 31.852 31.823 -0.007 0.000 1.036 294 V HN 1.062 nan 8.190 nan 0.000 0.481 295 D N 2.994 123.430 120.400 0.060 0.000 2.407 295 D HA 0.136 4.775 4.640 -0.002 0.000 0.208 295 D C 1.394 177.747 176.300 0.087 0.000 1.083 295 D CA 0.631 54.684 54.000 0.087 0.000 0.844 295 D CB 0.600 41.484 40.800 0.141 0.000 0.967 295 D HN 0.736 nan 8.370 nan 0.000 0.506 296 G N 0.741 109.582 108.800 0.067 0.000 2.143 296 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.248 296 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.248 296 G C 0.262 175.210 174.900 0.082 0.000 0.991 296 G CA 0.696 45.829 45.100 0.054 0.000 0.689 296 G HN 0.540 nan 8.290 nan 0.000 0.522 297 D N -1.876 118.605 120.400 0.134 0.000 2.845 297 D HA 0.157 4.796 4.640 -0.002 0.000 0.155 297 D C 1.573 178.018 176.300 0.241 0.000 1.490 297 D CA 0.471 54.605 54.000 0.224 0.000 1.548 297 D CB -0.715 40.286 40.800 0.335 0.000 1.523 297 D HN 0.120 nan 8.370 nan 0.000 0.233 298 F N 1.383 121.392 119.950 0.098 0.000 2.134 298 F HA 0.250 4.776 4.527 -0.002 0.000 0.299 298 F C 0.560 176.273 175.800 -0.146 0.000 1.097 298 F CA 1.103 58.964 58.000 -0.232 0.000 1.264 298 F CB 0.354 38.948 39.000 -0.676 0.000 1.001 298 F HN -0.047 nan 8.300 nan 0.000 0.479 299 L N 0.841 122.089 121.223 0.042 0.000 2.343 299 L HA 0.209 4.548 4.340 -0.002 0.000 0.278 299 L C 0.962 177.817 176.870 -0.025 0.000 0.996 299 L CA -0.190 54.629 54.840 -0.036 0.000 0.831 299 L CB 1.702 43.769 42.059 0.013 0.000 1.232 299 L HN 0.071 nan 8.230 nan 0.000 0.413 300 T N -2.128 112.393 114.554 -0.056 0.000 3.100 300 T HA 0.110 4.459 4.350 -0.002 0.000 0.253 300 T C 0.262 174.943 174.700 -0.031 0.000 1.118 300 T CA 0.123 62.204 62.100 -0.032 0.000 1.058 300 T CB 0.231 69.075 68.868 -0.041 0.000 0.953 300 T HN 0.486 nan 8.240 nan 0.000 0.515 301 D N -0.498 119.876 120.400 -0.045 0.000 2.692 301 D HA 0.288 4.927 4.640 -0.002 0.000 0.290 301 D C -1.052 175.218 176.300 -0.050 0.000 1.281 301 D CA -0.820 53.158 54.000 -0.037 0.000 0.804 301 D CB 1.324 42.103 40.800 -0.036 0.000 1.331 301 D HN 0.087 nan 8.370 nan 0.000 0.432 302 M N 2.311 121.892 119.600 -0.032 0.000 2.284 302 M HA 0.102 4.580 4.480 -0.002 0.000 0.351 302 M C -1.328 174.932 176.300 -0.065 0.000 1.443 302 M CA -0.873 54.406 55.300 -0.034 0.000 1.031 302 M CB 0.645 33.246 32.600 0.002 0.000 1.893 302 M HN 0.219 nan 8.290 nan 0.000 0.456 303 P HA -0.190 nan 4.420 nan 0.000 0.220 303 P C 0.574 177.832 177.300 -0.070 0.000 1.148 303 P CA 1.350 64.230 63.100 -0.367 0.000 0.803 303 P CB -0.262 30.824 31.700 -1.023 0.000 0.782 304 D N 0.295 120.806 120.400 0.184 0.000 2.182 304 D HA -0.160 4.478 4.640 -0.002 0.000 0.201 304 D C 2.021 178.423 176.300 0.169 0.000 0.986 304 D CA 0.959 55.130 54.000 0.284 0.000 0.847 304 D CB -0.997 39.929 40.800 0.210 0.000 0.942 304 D HN 0.253 nan 8.370 nan 0.000 0.467 305 I N 0.331 120.955 120.570 0.090 0.000 2.286 305 I HA -0.177 3.992 4.170 -0.002 0.000 0.245 305 I C 2.663 178.816 176.117 0.058 0.000 1.104 305 I CA 0.467 61.807 61.300 0.067 0.000 1.397 305 I CB -0.123 37.896 38.000 0.032 0.000 1.072 305 I HN -0.087 nan 8.210 nan 0.000 0.417 306 L N -0.057 121.182 121.223 0.028 0.000 2.017 306 L HA -0.237 4.102 4.340 -0.002 0.000 0.208 306 L C 2.578 179.523 176.870 0.124 0.000 1.073 306 L CA 1.084 55.935 54.840 0.019 0.000 0.745 306 L CB -0.601 41.445 42.059 -0.021 0.000 0.894 306 L HN 0.270 nan 8.230 nan 0.000 0.432 307 L N 0.347 121.696 121.223 0.210 0.000 2.046 307 L HA -0.225 4.113 4.340 -0.002 0.000 0.208 307 L C 2.507 179.551 176.870 0.291 0.000 1.077 307 L CA 1.932 56.950 54.840 0.296 0.000 0.747 307 L CB -0.429 41.854 42.059 0.373 0.000 0.896 307 L HN 0.259 nan 8.230 nan 0.000 0.432 308 E N -0.419 119.924 120.200 0.238 0.000 2.150 308 E HA -0.149 4.199 4.350 -0.002 0.000 0.193 308 E C 1.621 178.423 176.600 0.336 0.000 0.985 308 E CA 1.379 57.943 56.400 0.272 0.000 0.814 308 E CB -0.252 29.563 29.700 0.192 0.000 0.752 308 E HN 0.587 nan 8.360 nan 0.000 0.466 309 L N -0.556 120.757 121.223 0.150 0.000 2.685 309 L HA 0.377 4.716 4.340 -0.002 0.000 0.233 309 L C 1.058 177.604 176.870 -0.540 0.000 1.173 309 L CA 0.103 54.970 54.840 0.045 0.000 0.961 309 L CB -0.012 42.051 42.059 0.007 0.000 1.217 309 L HN 0.359 nan 8.230 nan 0.000 0.478 310 G N 0.443 108.709 108.800 -0.890 0.000 2.221 310 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.265 310 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.265 310 G C 0.197 174.195 174.900 -1.503 0.000 1.041 310 G CA -0.132 43.694 45.100 -2.123 0.000 0.807 310 G HN 0.410 nan 8.290 nan 0.000 0.502 311 Q N -0.435 118.931 119.800 -0.723 0.000 2.655 311 Q HA 0.588 4.927 4.340 -0.002 0.000 0.228 311 Q C -0.030 175.843 176.000 -0.211 0.000 1.186 311 Q CA -0.064 55.465 55.803 -0.458 0.000 1.004 311 Q CB -0.089 28.504 28.738 -0.241 0.000 1.242 311 Q HN 0.942 nan 8.270 nan 0.000 0.558 312 F N -2.171 117.665 119.950 -0.190 0.000 2.770 312 F HA 0.407 4.932 4.527 -0.004 0.000 0.313 312 F C -0.686 175.102 175.800 -0.020 0.000 1.154 312 F CA -1.545 56.422 58.000 -0.054 0.000 0.923 312 F CB 1.039 40.042 39.000 0.004 0.000 1.301 312 F HN -0.070 nan 8.300 nan 0.000 0.449 313 K N 2.232 122.835 120.400 0.340 0.000 2.416 313 K HA 0.143 4.461 4.320 -0.002 0.000 0.283 313 K C -0.649 176.072 176.600 0.203 0.000 1.037 313 K CA -0.444 55.913 56.287 0.117 0.000 0.995 313 K CB 0.551 32.958 32.500 -0.155 0.000 0.938 313 K HN 0.524 nan 8.250 nan 0.000 0.475 314 K N 3.410 123.844 120.400 0.057 0.000 2.315 314 K HA 0.106 4.424 4.320 -0.002 0.000 0.291 314 K C 0.007 176.695 176.600 0.148 0.000 1.074 314 K CA 0.011 56.348 56.287 0.084 0.000 0.936 314 K CB 1.011 33.508 32.500 -0.005 0.000 1.049 314 K HN 0.769 nan 8.250 nan 0.000 0.471 315 T N 1.251 116.000 114.554 0.326 0.000 2.693 315 T HA 0.264 4.613 4.350 -0.002 0.000 0.304 315 T C -1.358 173.567 174.700 0.374 0.000 1.471 315 T CA -0.678 61.568 62.100 0.242 0.000 0.993 315 T CB 0.911 69.844 68.868 0.109 0.000 1.554 315 T HN 0.383 nan 8.240 nan 0.000 0.496 316 Q N 1.026 120.983 119.800 0.262 0.000 2.260 316 Q HA 0.730 5.069 4.340 -0.002 0.000 0.242 316 Q C -0.147 176.120 176.000 0.444 0.000 0.932 316 Q CA -0.349 55.671 55.803 0.362 0.000 0.891 316 Q CB 0.917 29.850 28.738 0.324 0.000 1.222 316 Q HN 0.654 nan 8.270 nan 0.000 0.453 317 I N -1.847 118.950 120.570 0.378 0.000 2.934 317 I HA 0.662 4.830 4.170 -0.002 0.000 0.306 317 I C -1.361 174.737 176.117 -0.031 0.000 1.110 317 I CA -1.360 60.045 61.300 0.175 0.000 1.019 317 I CB 1.800 39.642 38.000 -0.264 0.000 1.227 317 I HN 0.464 nan 8.210 nan 0.000 0.434 318 L N 4.906 125.872 121.223 -0.428 0.000 2.381 318 L HA 0.796 5.135 4.340 -0.002 0.000 0.274 318 L C -1.536 175.131 176.870 -0.339 0.000 0.988 318 L CA -0.629 53.801 54.840 -0.684 0.000 0.824 318 L CB 1.779 42.873 42.059 -1.607 0.000 1.263 318 L HN 0.581 nan 8.230 nan 0.000 0.410 319 V N 3.709 123.484 119.914 -0.231 0.000 2.808 319 V HA 0.948 5.067 4.120 -0.002 0.000 0.308 319 V C 0.040 175.557 176.094 -0.961 0.000 1.099 319 V CA -0.299 61.788 62.300 -0.355 0.000 0.920 319 V CB 1.712 33.421 31.823 -0.190 0.000 1.014 319 V HN 0.916 nan 8.190 nan 0.000 0.425 320 G N 1.797 109.889 108.800 -1.181 0.000 2.608 320 G HA2 0.818 4.777 3.960 -0.002 0.000 0.291 320 G HA3 0.818 4.777 3.960 -0.002 0.000 0.291 320 G C -1.433 172.836 174.900 -1.051 0.000 1.425 320 G CA 0.049 43.819 45.100 -2.216 0.000 0.787 320 G HN 1.415 nan 8.290 nan 0.000 0.484 321 V N -2.394 117.153 119.914 -0.612 0.000 3.160 321 V HA 0.795 4.914 4.120 -0.002 0.000 0.310 321 V C -1.046 175.154 176.094 0.176 0.000 1.181 321 V CA -1.523 60.776 62.300 -0.002 0.000 1.047 321 V CB 1.921 33.869 31.823 0.207 0.000 1.068 321 V HN 0.632 nan 8.190 nan 0.000 0.441 322 N N 0.950 119.760 118.700 0.183 0.000 2.489 322 N HA 0.395 5.134 4.740 -0.002 0.000 0.284 322 N C 0.600 176.121 175.510 0.018 0.000 1.158 322 N CA -0.457 52.686 53.050 0.155 0.000 0.965 322 N CB 1.696 40.301 38.487 0.197 0.000 1.195 322 N HN 0.955 nan 8.380 nan 0.000 0.506 323 K N 0.088 120.374 120.400 -0.190 0.000 2.103 323 K HA -0.083 4.235 4.320 -0.002 0.000 0.207 323 K C -0.567 176.096 176.600 0.105 0.000 1.048 323 K CA 1.315 57.518 56.287 -0.140 0.000 0.930 323 K CB 0.207 32.577 32.500 -0.216 0.000 0.716 323 K HN 0.477 nan 8.250 nan 0.000 0.444 324 D N 1.163 121.608 120.400 0.075 0.000 2.943 324 D HA 0.029 4.668 4.640 -0.002 0.000 0.347 324 D C 0.227 176.564 176.300 0.062 0.000 1.305 324 D CA -0.088 53.967 54.000 0.091 0.000 0.870 324 D CB 1.099 41.932 40.800 0.055 0.000 1.081 324 D HN 0.174 nan 8.370 nan 0.000 0.492 325 E N 0.553 120.801 120.200 0.081 0.000 2.114 325 E HA -0.172 4.176 4.350 -0.002 0.000 0.199 325 E C 1.959 178.565 176.600 0.009 0.000 1.008 325 E CA 1.061 57.453 56.400 -0.012 0.000 0.810 325 E CB -0.002 29.698 29.700 0.001 0.000 0.739 325 E HN 0.421 nan 8.360 nan 0.000 0.456 326 G N 0.790 109.656 108.800 0.111 0.000 2.511 326 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.217 326 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.217 326 G C 1.700 176.659 174.900 0.099 0.000 1.133 326 G CA 1.229 46.419 45.100 0.150 0.000 0.792 326 G HN 0.398 nan 8.290 nan 0.000 0.539 327 T N -0.536 114.029 114.554 0.019 0.000 2.821 327 T HA 0.104 4.453 4.350 -0.002 0.000 0.267 327 T C 2.574 177.170 174.700 -0.173 0.000 1.046 327 T CA 1.511 63.607 62.100 -0.006 0.000 1.139 327 T CB -0.350 68.492 68.868 -0.044 0.000 0.871 327 T HN 0.266 nan 8.240 nan 0.000 0.454 328 A N 1.061 123.644 122.820 -0.397 0.000 1.940 328 A HA 0.080 4.399 4.320 -0.002 0.000 0.219 328 A C 1.958 179.253 177.584 -0.482 0.000 1.176 328 A CA 1.305 52.934 52.037 -0.681 0.000 0.631 328 A CB -1.130 17.301 19.000 -0.948 0.000 0.814 328 A HN 0.589 nan 8.150 nan 0.000 0.446 329 F N -0.170 119.751 119.950 -0.049 0.000 2.456 329 F HA 0.070 4.595 4.527 -0.002 0.000 0.298 329 F C 1.862 177.833 175.800 0.285 0.000 1.104 329 F CA 0.496 58.565 58.000 0.115 0.000 1.435 329 F CB -0.281 38.758 39.000 0.064 0.000 1.078 329 F HN 0.085 nan 8.300 nan 0.000 0.546 330 L N 0.036 121.385 121.223 0.209 0.000 2.191 330 L HA -0.131 4.208 4.340 -0.002 0.000 0.212 330 L C 2.080 179.056 176.870 0.177 0.000 1.103 330 L CA 0.813 55.658 54.840 0.008 0.000 0.769 330 L CB -0.843 40.864 42.059 -0.588 0.000 0.908 330 L HN 0.167 nan 8.230 nan 0.000 0.438 331 V N -5.467 114.625 119.914 0.297 0.000 3.646 331 V HA -0.049 4.070 4.120 -0.002 0.000 0.277 331 V C 0.771 176.946 176.094 0.134 0.000 1.274 331 V CA 0.322 62.806 62.300 0.307 0.000 1.164 331 V CB -1.125 30.896 31.823 0.331 0.000 0.926 331 V HN 0.274 nan 8.190 nan 0.000 0.442 332 Y N 1.462 121.903 120.300 0.234 0.000 2.751 332 Y HA 0.715 5.264 4.550 -0.002 0.000 0.289 332 Y C 1.536 177.480 175.900 0.074 0.000 1.110 332 Y CA 0.154 58.343 58.100 0.148 0.000 1.251 332 Y CB 0.946 39.477 38.460 0.118 0.000 1.178 332 Y HN 0.363 nan 8.280 nan 0.000 0.540 333 G N -0.991 107.917 108.800 0.180 0.000 3.254 333 G HA2 0.023 3.982 3.960 -0.002 0.000 0.219 333 G HA3 0.023 3.982 3.960 -0.002 0.000 0.219 333 G C 0.110 175.068 174.900 0.097 0.000 0.964 333 G CA -0.303 44.847 45.100 0.083 0.000 0.823 333 G HN 0.398 nan 8.290 nan 0.000 0.579 334 A N 2.235 125.168 122.820 0.189 0.000 2.450 334 A HA 0.659 4.978 4.320 -0.002 0.000 0.255 334 A C -1.687 176.107 177.584 0.350 0.000 1.096 334 A CA -0.818 51.376 52.037 0.261 0.000 0.778 334 A CB 0.046 19.183 19.000 0.229 0.000 1.031 334 A HN 0.160 nan 8.150 nan 0.000 0.494 335 P HA 0.264 nan 4.420 nan 0.000 0.271 335 P C 0.848 178.267 177.300 0.199 0.000 1.216 335 P CA 1.282 64.502 63.100 0.200 0.000 0.771 335 P CB 0.996 32.769 31.700 0.123 0.000 0.864 336 G N 1.319 110.170 108.800 0.085 0.000 2.176 336 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.253 336 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.253 336 G C -0.240 174.526 174.900 -0.224 0.000 0.979 336 G CA -0.389 44.658 45.100 -0.088 0.000 0.641 336 G HN 0.431 nan 8.290 nan 0.000 0.530 337 F N 1.098 121.057 119.950 0.015 0.000 2.422 337 F HA 0.748 5.273 4.527 -0.002 0.000 0.333 337 F C 0.646 176.514 175.800 0.113 0.000 1.095 337 F CA 0.060 58.068 58.000 0.014 0.000 1.038 337 F CB 2.287 41.348 39.000 0.102 0.000 1.156 337 F HN 0.176 nan 8.300 nan 0.000 0.483 338 S N 1.697 117.606 115.700 0.348 0.000 2.543 338 S HA 0.250 4.719 4.470 -0.002 0.000 0.273 338 S C -0.007 174.854 174.600 0.435 0.000 1.152 338 S CA -0.918 57.466 58.200 0.307 0.000 0.910 338 S CB 1.201 64.488 63.200 0.145 0.000 1.105 338 S HN 0.762 nan 8.310 nan 0.000 0.465 339 K N 1.756 122.296 120.400 0.234 0.000 2.459 339 K HA 0.185 4.504 4.320 -0.002 0.000 0.193 339 K C -0.094 176.533 176.600 0.045 0.000 1.030 339 K CA 0.710 57.084 56.287 0.143 0.000 1.026 339 K CB -0.005 32.383 32.500 -0.188 0.000 0.809 339 K HN 0.445 nan 8.250 nan 0.000 0.504 340 D N 0.890 121.314 120.400 0.040 0.000 2.369 340 D HA 0.022 4.660 4.640 -0.002 0.000 0.211 340 D C -0.285 176.048 176.300 0.056 0.000 1.077 340 D CA 0.148 54.145 54.000 -0.005 0.000 0.842 340 D CB 0.235 41.000 40.800 -0.058 0.000 0.947 340 D HN 0.453 nan 8.370 nan 0.000 0.509 341 N N -0.279 118.491 118.700 0.117 0.000 3.102 341 N HA 0.022 4.760 4.740 -0.002 0.000 0.299 341 N C 0.274 175.860 175.510 0.126 0.000 1.482 341 N CA -0.631 52.468 53.050 0.082 0.000 0.785 341 N CB 0.027 38.519 38.487 0.008 0.000 1.680 341 N HN -0.319 nan 8.380 nan 0.000 0.594 342 N N -1.333 117.370 118.700 0.005 0.000 2.521 342 N HA -0.005 4.734 4.740 -0.002 0.000 0.188 342 N C -0.689 174.533 175.510 -0.479 0.000 1.146 342 N CA 0.343 53.343 53.050 -0.083 0.000 0.893 342 N CB -0.461 38.005 38.487 -0.035 0.000 0.975 342 N HN 0.517 nan 8.380 nan 0.000 0.451 343 S N -0.479 114.927 115.700 -0.490 0.000 3.587 343 S HA -0.137 4.331 4.470 -0.002 0.000 0.337 343 S C -0.034 174.125 174.600 -0.735 0.000 1.119 343 S CA 0.206 57.942 58.200 -0.773 0.000 0.976 343 S CB -1.665 60.743 63.200 -1.321 0.000 0.922 343 S HN 0.424 nan 8.310 nan 0.000 0.503 344 I N 2.417 122.728 120.570 -0.431 0.000 2.578 344 I HA 0.128 4.297 4.170 -0.002 0.000 0.286 344 I C 0.859 176.800 176.117 -0.293 0.000 1.126 344 I CA 0.424 61.544 61.300 -0.299 0.000 1.380 344 I CB -0.869 37.023 38.000 -0.182 0.000 1.408 344 I HN 0.415 nan 8.210 nan 0.000 0.532 345 I N 3.744 124.153 120.570 -0.269 0.000 2.707 345 I HA 0.646 4.815 4.170 -0.002 0.000 0.309 345 I C 0.722 176.810 176.117 -0.048 0.000 1.001 345 I CA -0.673 60.514 61.300 -0.188 0.000 1.129 345 I CB 1.881 39.740 38.000 -0.234 0.000 1.308 345 I HN 0.540 nan 8.210 nan 0.000 0.466 346 T N 0.406 114.910 114.554 -0.084 0.000 2.810 346 T HA 0.307 4.656 4.350 -0.002 0.000 0.277 346 T C 1.016 175.472 174.700 -0.408 0.000 0.973 346 T CA -0.431 61.580 62.100 -0.148 0.000 0.949 346 T CB 1.296 70.098 68.868 -0.111 0.000 1.075 346 T HN 0.849 nan 8.240 nan 0.000 0.537 347 R N 0.491 120.552 120.500 -0.733 0.000 2.083 347 R HA -0.116 4.222 4.340 -0.002 0.000 0.237 347 R C 2.260 178.407 176.300 -0.254 0.000 1.137 347 R CA 1.479 57.009 56.100 -0.950 0.000 0.951 347 R CB -0.294 29.678 30.300 -0.547 0.000 0.851 347 R HN 0.632 nan 8.270 nan 0.000 0.434 348 K N 0.393 120.714 120.400 -0.131 0.000 2.044 348 K HA -0.198 4.120 4.320 -0.002 0.000 0.210 348 K C 2.021 178.637 176.600 0.027 0.000 1.049 348 K CA 2.049 58.325 56.287 -0.019 0.000 0.927 348 K CB -0.132 32.360 32.500 -0.014 0.000 0.713 348 K HN 0.436 nan 8.250 nan 0.000 0.443 349 E N -0.052 120.156 120.200 0.014 0.000 2.106 349 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 349 E C 1.819 178.513 176.600 0.158 0.000 0.984 349 E CA 0.668 57.111 56.400 0.071 0.000 0.806 349 E CB -0.187 29.532 29.700 0.032 0.000 0.750 349 E HN 0.224 nan 8.360 nan 0.000 0.458 350 F N 2.240 122.198 119.950 0.013 0.000 2.095 350 F HA -0.284 4.242 4.527 -0.003 0.000 0.298 350 F C 2.251 178.133 175.800 0.137 0.000 1.104 350 F CA 1.807 59.883 58.000 0.127 0.000 1.232 350 F CB -0.038 39.031 39.000 0.114 0.000 0.987 350 F HN -0.066 nan 8.300 nan 0.000 0.475 351 Q N -0.101 119.846 119.800 0.244 0.000 2.061 351 Q HA -0.220 4.119 4.340 -0.002 0.000 0.204 351 Q C 2.116 178.159 176.000 0.072 0.000 0.984 351 Q CA 1.848 57.745 55.803 0.156 0.000 0.846 351 Q CB -0.283 28.548 28.738 0.156 0.000 0.902 351 Q HN 0.434 nan 8.270 nan 0.000 0.421 352 E N -0.244 120.001 120.200 0.076 0.000 2.150 352 E HA -0.116 4.232 4.350 -0.002 0.000 0.193 352 E C 2.058 178.706 176.600 0.080 0.000 0.985 352 E CA 1.146 57.589 56.400 0.071 0.000 0.814 352 E CB -0.362 29.380 29.700 0.071 0.000 0.752 352 E HN 0.491 nan 8.360 nan 0.000 0.466 353 G N 1.444 110.297 108.800 0.088 0.000 2.422 353 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.218 353 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.218 353 G C 1.741 176.748 174.900 0.178 0.000 1.146 353 G CA 0.358 45.544 45.100 0.143 0.000 0.769 353 G HN 0.157 nan 8.290 nan 0.000 0.547 354 L N -0.106 121.138 121.223 0.035 0.000 2.046 354 L HA -0.072 4.266 4.340 -0.002 0.000 0.208 354 L C 2.845 179.889 176.870 0.290 0.000 1.077 354 L CA 1.495 56.452 54.840 0.194 0.000 0.747 354 L CB -0.393 41.685 42.059 0.032 0.000 0.896 354 L HN 0.214 nan 8.230 nan 0.000 0.432 355 K N 0.253 120.742 120.400 0.148 0.000 2.103 355 K HA -0.184 4.135 4.320 -0.002 0.000 0.207 355 K C 2.065 178.677 176.600 0.021 0.000 1.048 355 K CA 1.153 57.495 56.287 0.091 0.000 0.930 355 K CB 0.085 32.613 32.500 0.046 0.000 0.716 355 K HN 0.173 nan 8.250 nan 0.000 0.444 356 I N 0.107 120.675 120.570 -0.004 0.000 2.252 356 I HA -0.227 3.941 4.170 -0.002 0.000 0.245 356 I C 1.766 177.658 176.117 -0.375 0.000 1.102 356 I CA 1.555 62.737 61.300 -0.196 0.000 1.385 356 I CB -0.694 37.156 38.000 -0.249 0.000 1.064 356 I HN 0.113 nan 8.210 nan 0.000 0.414 357 F N -0.607 119.281 119.950 -0.104 0.000 2.664 357 F HA 0.046 4.571 4.527 -0.002 0.000 0.296 357 F C 0.871 176.295 175.800 -0.627 0.000 1.125 357 F CA 0.465 58.247 58.000 -0.363 0.000 1.444 357 F CB -0.021 38.707 39.000 -0.455 0.000 1.114 357 F HN -0.148 nan 8.300 nan 0.000 0.576 358 F N 0.526 120.539 119.950 0.104 0.000 2.597 358 F HA 0.327 4.852 4.527 -0.003 0.000 0.336 358 F C -1.711 174.101 175.800 0.021 0.000 1.432 358 F CA -2.052 56.010 58.000 0.103 0.000 1.120 358 F CB 0.064 39.153 39.000 0.148 0.000 1.253 358 F HN -0.221 nan 8.300 nan 0.000 0.546 359 P HA -0.094 nan 4.420 nan 0.000 0.220 359 P C 1.569 178.781 177.300 -0.148 0.000 1.148 359 P CA 1.221 64.175 63.100 -0.243 0.000 0.803 359 P CB 0.325 31.609 31.700 -0.693 0.000 0.782 360 G N -0.283 108.559 108.800 0.069 0.000 2.985 360 G HA2 0.139 4.098 3.960 -0.002 0.000 0.209 360 G HA3 0.139 4.098 3.960 -0.002 0.000 0.209 360 G C 0.446 175.436 174.900 0.151 0.000 1.165 360 G CA -0.010 45.193 45.100 0.170 0.000 0.776 360 G HN 0.156 nan 8.290 nan 0.000 0.541 361 V N 1.891 121.908 119.914 0.172 0.000 2.607 361 V HA 0.356 4.474 4.120 -0.002 0.000 0.289 361 V C 0.919 177.085 176.094 0.119 0.000 1.053 361 V CA -0.845 61.551 62.300 0.159 0.000 0.996 361 V CB 1.325 33.312 31.823 0.275 0.000 0.995 361 V HN 0.397 nan 8.190 nan 0.000 0.476 362 S N 2.406 118.162 115.700 0.093 0.000 2.569 362 S HA 0.017 4.486 4.470 -0.002 0.000 0.274 362 S C 1.039 175.714 174.600 0.125 0.000 1.353 362 S CA 0.089 58.354 58.200 0.109 0.000 1.023 362 S CB 0.682 63.960 63.200 0.131 0.000 0.876 362 S HN 0.782 nan 8.310 nan 0.000 0.540 363 E N 0.962 121.240 120.200 0.130 0.000 2.085 363 E HA -0.159 4.189 4.350 -0.002 0.000 0.194 363 E C 1.416 178.112 176.600 0.159 0.000 0.994 363 E CA 1.645 58.123 56.400 0.131 0.000 0.801 363 E CB -0.525 29.249 29.700 0.122 0.000 0.743 363 E HN 0.785 nan 8.360 nan 0.000 0.453 364 F N -0.156 119.835 119.950 0.069 0.000 2.126 364 F HA -0.098 4.428 4.527 -0.003 0.000 0.299 364 F C 2.032 177.908 175.800 0.126 0.000 1.096 364 F CA 1.875 59.923 58.000 0.081 0.000 1.255 364 F CB -0.465 38.569 39.000 0.056 0.000 0.997 364 F HN 0.141 nan 8.300 nan 0.000 0.479 365 G N 0.068 108.863 108.800 -0.009 0.000 2.422 365 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.218 365 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.218 365 G C 1.679 176.603 174.900 0.041 0.000 1.146 365 G CA 0.768 45.857 45.100 -0.019 0.000 0.769 365 G HN 0.320 nan 8.290 nan 0.000 0.547 366 K N 0.122 120.548 120.400 0.042 0.000 2.116 366 K HA 0.032 4.350 4.320 -0.002 0.000 0.203 366 K C 2.351 178.980 176.600 0.048 0.000 1.052 366 K CA 0.779 57.089 56.287 0.039 0.000 0.952 366 K CB -0.070 32.475 32.500 0.075 0.000 0.729 366 K HN 0.326 nan 8.250 nan 0.000 0.446 367 E N 0.690 120.900 120.200 0.018 0.000 2.118 367 E HA -0.183 4.166 4.350 -0.002 0.000 0.195 367 E C 2.050 178.636 176.600 -0.022 0.000 0.992 367 E CA 1.745 58.155 56.400 0.017 0.000 0.804 367 E CB 0.056 29.761 29.700 0.009 0.000 0.741 367 E HN 0.285 nan 8.360 nan 0.000 0.458 368 S N 0.029 115.643 115.700 -0.143 0.000 2.446 368 S HA -0.035 4.433 4.470 -0.002 0.000 0.225 368 S C 1.978 176.592 174.600 0.023 0.000 1.016 368 S CA 0.210 58.360 58.200 -0.083 0.000 0.943 368 S CB -0.283 62.794 63.200 -0.205 0.000 0.786 368 S HN 0.166 nan 8.310 nan 0.000 0.508 369 I N 1.507 122.102 120.570 0.042 0.000 2.127 369 I HA -0.163 4.005 4.170 -0.002 0.000 0.241 369 I C 2.640 178.797 176.117 0.067 0.000 1.075 369 I CA 1.469 62.710 61.300 -0.098 0.000 1.334 369 I CB -0.442 37.484 38.000 -0.123 0.000 1.040 369 I HN 0.311 nan 8.210 nan 0.000 0.405 370 L N 0.092 121.420 121.223 0.175 0.000 2.012 370 L HA -0.276 4.063 4.340 -0.002 0.000 0.210 370 L C 2.637 179.524 176.870 0.028 0.000 1.073 370 L CA 1.822 56.799 54.840 0.227 0.000 0.748 370 L CB -0.353 41.866 42.059 0.266 0.000 0.891 370 L HN 0.205 nan 8.230 nan 0.000 0.431 371 F N -0.014 119.868 119.950 -0.114 0.000 2.126 371 F HA -0.318 4.207 4.527 -0.003 0.000 0.299 371 F C 2.474 178.096 175.800 -0.297 0.000 1.096 371 F CA 2.187 60.070 58.000 -0.196 0.000 1.255 371 F CB -0.283 38.617 39.000 -0.166 0.000 0.997 371 F HN 0.219 nan 8.300 nan 0.000 0.479 372 H N -1.613 117.288 119.070 -0.282 0.000 2.357 372 H HA -0.152 4.402 4.556 -0.003 0.000 0.301 372 H C 1.421 176.378 175.328 -0.617 0.000 1.082 372 H CA 2.272 57.983 56.048 -0.563 0.000 1.342 372 H CB -0.373 28.763 29.762 -1.044 0.000 1.389 372 H HN 0.390 nan 8.280 nan 0.000 0.511 373 Y N -0.260 119.839 120.300 -0.335 0.000 2.490 373 Y HA 0.065 4.614 4.550 -0.002 0.000 0.281 373 Y C 1.163 176.701 175.900 -0.602 0.000 1.174 373 Y CA 0.702 58.630 58.100 -0.286 0.000 1.295 373 Y CB 0.543 39.003 38.460 -0.001 0.000 1.062 373 Y HN 0.281 nan 8.280 nan 0.000 0.522 374 T N -3.995 110.093 114.554 -0.776 0.000 3.308 374 T HA 0.097 4.445 4.350 -0.002 0.000 0.270 374 T C -0.197 173.535 174.700 -1.613 0.000 0.992 374 T CA -0.492 60.661 62.100 -1.577 0.000 0.931 374 T CB -0.258 67.862 68.868 -1.247 0.000 1.142 374 T HN -0.008 nan 8.240 nan 0.000 0.525 375 D N 1.957 121.714 120.400 -1.073 0.000 2.563 375 D HA 0.182 4.821 4.640 -0.002 0.000 0.222 375 D C -0.548 175.463 176.300 -0.480 0.000 1.145 375 D CA -0.915 52.618 54.000 -0.778 0.000 1.001 375 D CB -0.339 40.075 40.800 -0.644 0.000 1.049 375 D HN 0.537 nan 8.370 nan 0.000 0.515 376 W N 2.764 123.925 121.300 -0.232 0.000 2.529 376 W HA 0.298 4.956 4.660 -0.002 0.000 0.319 376 W C -0.055 176.376 176.519 -0.146 0.000 1.362 376 W CA -1.155 56.081 57.345 -0.182 0.000 1.348 376 W CB 0.540 29.892 29.460 -0.180 0.000 1.403 376 W HN -0.040 nan 8.180 nan 0.000 0.519 377 V N 4.840 124.798 119.914 0.073 0.000 2.277 377 V HA 0.212 4.330 4.120 -0.002 0.000 0.269 377 V C -0.303 175.832 176.094 0.068 0.000 1.036 377 V CA 0.153 62.479 62.300 0.044 0.000 0.821 377 V CB 0.428 32.247 31.823 -0.007 0.000 1.052 377 V HN 0.715 nan 8.190 nan 0.000 0.462 378 D N 1.514 121.953 120.400 0.066 0.000 4.991 378 D HA 0.226 4.865 4.640 -0.002 0.000 0.326 378 D C 0.451 176.747 176.300 -0.006 0.000 1.824 378 D CA 0.505 54.549 54.000 0.073 0.000 0.989 378 D CB 0.477 41.296 40.800 0.032 0.000 1.588 378 D HN 0.385 nan 8.370 nan 0.000 0.697 379 D N -1.213 119.171 120.400 -0.027 0.000 4.059 379 D HA -0.199 4.440 4.640 -0.002 0.000 0.203 379 D C -0.455 175.783 176.300 -0.105 0.000 1.123 379 D CA 1.776 55.734 54.000 -0.070 0.000 2.357 379 D CB -0.841 39.901 40.800 -0.096 0.000 1.180 379 D HN 0.500 nan 8.370 nan 0.000 0.422 380 Q N 0.572 120.242 119.800 -0.216 0.000 2.407 380 Q HA -0.164 4.175 4.340 -0.002 0.000 0.367 380 Q C -0.039 175.859 176.000 -0.171 0.000 1.337 380 Q CA 1.859 57.496 55.803 -0.276 0.000 1.105 380 Q CB -1.411 27.235 28.738 -0.154 0.000 1.242 380 Q HN 0.518 nan 8.270 nan 0.000 0.311 381 R N 0.038 120.434 120.500 -0.173 0.000 2.382 381 R HA -0.117 4.222 4.340 -0.002 0.000 0.344 381 R C -2.019 174.118 176.300 -0.271 0.000 1.012 381 R CA 0.299 56.263 56.100 -0.226 0.000 0.652 381 R CB -0.262 29.886 30.300 -0.253 0.000 2.004 381 R HN 0.338 nan 8.270 nan 0.000 0.454 382 P HA -0.203 nan 4.420 nan 0.000 0.218 382 P C 0.732 177.931 177.300 -0.168 0.000 1.148 382 P CA 1.393 64.404 63.100 -0.150 0.000 0.822 382 P CB 0.076 31.715 31.700 -0.103 0.000 0.784 383 E N -1.080 119.013 120.200 -0.177 0.000 2.489 383 E HA -0.027 4.322 4.350 -0.002 0.000 0.193 383 E C 1.162 177.638 176.600 -0.207 0.000 1.057 383 E CA 0.052 56.364 56.400 -0.147 0.000 0.866 383 E CB -0.930 28.721 29.700 -0.082 0.000 0.916 383 E HN 0.181 nan 8.360 nan 0.000 0.500 384 N N 1.291 119.712 118.700 -0.466 0.000 2.037 384 N HA -0.208 4.531 4.740 -0.002 0.000 0.196 384 N C 1.411 176.593 175.510 -0.547 0.000 1.034 384 N CA 1.542 54.045 53.050 -0.912 0.000 0.861 384 N CB -0.524 36.704 38.487 -2.097 0.000 1.039 384 N HN 0.342 nan 8.380 nan 0.000 0.427 385 Y N 0.924 121.130 120.300 -0.157 0.000 2.286 385 Y HA 0.060 4.609 4.550 -0.002 0.000 0.293 385 Y C 2.593 178.677 175.900 0.307 0.000 1.124 385 Y CA 0.648 58.824 58.100 0.127 0.000 1.178 385 Y CB -0.253 38.295 38.460 0.147 0.000 1.010 385 Y HN 0.028 nan 8.280 nan 0.000 0.536 386 R N 0.904 121.560 120.500 0.260 0.000 2.083 386 R HA -0.207 4.132 4.340 -0.002 0.000 0.237 386 R C 1.779 178.296 176.300 0.362 0.000 1.137 386 R CA 2.108 58.361 56.100 0.256 0.000 0.951 386 R CB -0.180 30.078 30.300 -0.070 0.000 0.851 386 R HN 0.416 nan 8.270 nan 0.000 0.434 387 E N -0.203 120.144 120.200 0.246 0.000 2.046 387 E HA -0.131 4.218 4.350 -0.002 0.000 0.190 387 E C 2.024 178.822 176.600 0.330 0.000 0.982 387 E CA 0.926 57.483 56.400 0.262 0.000 0.800 387 E CB -0.112 29.690 29.700 0.170 0.000 0.756 387 E HN 0.470 nan 8.360 nan 0.000 0.449 388 A N 1.405 124.458 122.820 0.388 0.000 1.892 388 A HA -0.218 4.100 4.320 -0.002 0.000 0.218 388 A C 2.184 180.069 177.584 0.501 0.000 1.188 388 A CA 1.317 53.655 52.037 0.502 0.000 0.631 388 A CB -0.649 18.656 19.000 0.509 0.000 0.822 388 A HN 0.223 nan 8.150 nan 0.000 0.447 389 L N -0.107 121.471 121.223 0.591 0.000 2.093 389 L HA -0.004 4.334 4.340 -0.002 0.000 0.208 389 L C 2.471 179.364 176.870 0.038 0.000 1.085 389 L CA 2.115 57.101 54.840 0.242 0.000 0.755 389 L CB -0.942 41.202 42.059 0.142 0.000 0.904 389 L HN 0.333 nan 8.230 nan 0.000 0.435 390 G N -1.163 107.720 108.800 0.139 0.000 2.440 390 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.218 390 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.218 390 G C 1.303 176.266 174.900 0.105 0.000 1.154 390 G CA 0.916 46.077 45.100 0.102 0.000 0.767 390 G HN 0.407 nan 8.290 nan 0.000 0.552 391 D N 0.167 120.677 120.400 0.183 0.000 2.144 391 D HA -0.068 4.571 4.640 -0.002 0.000 0.200 391 D C 2.789 179.163 176.300 0.123 0.000 0.978 391 D CA 0.588 54.734 54.000 0.245 0.000 0.833 391 D CB -0.304 40.755 40.800 0.432 0.000 0.961 391 D HN 0.186 nan 8.370 nan 0.000 0.470 392 V N 1.050 120.866 119.914 -0.163 0.000 2.252 392 V HA -0.244 3.874 4.120 -0.002 0.000 0.249 392 V C 2.717 178.736 176.094 -0.125 0.000 1.056 392 V CA 1.296 63.435 62.300 -0.269 0.000 1.022 392 V CB -0.533 31.139 31.823 -0.251 0.000 0.641 392 V HN 0.054 nan 8.190 nan 0.000 0.445 393 V N 0.620 120.430 119.914 -0.175 0.000 2.358 393 V HA -0.153 3.966 4.120 -0.002 0.000 0.246 393 V C 2.602 178.661 176.094 -0.058 0.000 1.047 393 V CA 2.133 64.285 62.300 -0.247 0.000 1.035 393 V CB -1.392 30.103 31.823 -0.546 0.000 0.658 393 V HN 0.621 nan 8.190 nan 0.000 0.452 394 G N -0.344 108.495 108.800 0.064 0.000 2.402 394 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.216 394 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.216 394 G C 1.235 176.257 174.900 0.203 0.000 1.162 394 G CA 0.996 46.231 45.100 0.225 0.000 0.777 394 G HN 0.497 nan 8.290 nan 0.000 0.539 395 D N -0.603 119.879 120.400 0.137 0.000 2.097 395 D HA -0.099 4.540 4.640 -0.002 0.000 0.197 395 D C 1.985 178.172 176.300 -0.189 0.000 0.984 395 D CA 0.828 54.904 54.000 0.127 0.000 0.826 395 D CB -0.392 40.652 40.800 0.406 0.000 0.973 395 D HN 0.362 nan 8.370 nan 0.000 0.460 396 Y N 1.713 121.553 120.300 -0.766 0.000 2.220 396 Y HA -0.052 4.497 4.550 -0.003 0.000 0.291 396 Y C 1.705 177.292 175.900 -0.522 0.000 1.129 396 Y CA 1.321 58.762 58.100 -1.098 0.000 1.161 396 Y CB -0.204 37.296 38.460 -1.600 0.000 0.997 396 Y HN -0.103 nan 8.280 nan 0.000 0.522 397 N N -1.186 117.203 118.700 -0.519 0.000 2.376 397 N HA -0.032 4.707 4.740 -0.002 0.000 0.177 397 N C 0.706 175.748 175.510 -0.779 0.000 1.024 397 N CA 1.367 53.989 53.050 -0.714 0.000 0.893 397 N CB 0.044 38.098 38.487 -0.722 0.000 0.980 397 N HN 0.403 nan 8.380 nan 0.000 0.439 398 F N -0.544 119.376 119.950 -0.050 0.000 2.244 398 F HA 0.335 4.860 4.527 -0.003 0.000 0.272 398 F C 1.933 177.765 175.800 0.053 0.000 0.882 398 F CA -0.402 57.633 58.000 0.058 0.000 1.101 398 F CB 0.079 39.154 39.000 0.125 0.000 1.097 398 F HN -0.213 nan 8.300 nan 0.000 0.762 399 I N -0.033 120.707 120.570 0.283 0.000 2.193 399 I HA -0.255 3.914 4.170 -0.002 0.000 0.240 399 I C 2.041 178.252 176.117 0.157 0.000 1.084 399 I CA 1.273 62.724 61.300 0.253 0.000 1.365 399 I CB -0.531 37.633 38.000 0.273 0.000 1.064 399 I HN 0.283 nan 8.210 nan 0.000 0.410 400 c N 0.956 119.620 118.600 0.106 0.000 2.446 400 c HA -0.029 4.540 4.570 -0.002 0.000 0.277 400 c C 0.256 174.371 174.090 0.042 0.000 1.275 400 c CA 0.687 57.079 56.329 0.105 0.000 1.727 400 c CB -1.926 40.701 42.510 0.195 0.000 2.010 400 c HN 0.373 nan 8.230 nan 0.000 0.486 401 P HA -0.047 nan 4.420 nan 0.000 0.217 401 P C 1.577 178.861 177.300 -0.026 0.000 1.150 401 P CA 2.292 65.332 63.100 -0.101 0.000 0.832 401 P CB -0.194 31.343 31.700 -0.271 0.000 0.787 402 A N -0.547 122.301 122.820 0.046 0.000 1.933 402 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 402 A C 2.222 179.939 177.584 0.222 0.000 1.175 402 A CA 1.415 53.544 52.037 0.152 0.000 0.628 402 A CB -1.664 17.484 19.000 0.246 0.000 0.814 402 A HN 0.118 nan 8.150 nan 0.000 0.444 403 L N -1.128 120.146 121.223 0.085 0.000 2.056 403 L HA -0.158 4.181 4.340 -0.002 0.000 0.207 403 L C 2.632 179.483 176.870 -0.031 0.000 1.078 403 L CA 1.620 56.372 54.840 -0.147 0.000 0.749 403 L CB -0.375 41.569 42.059 -0.192 0.000 0.901 403 L HN 0.459 nan 8.230 nan 0.000 0.433 404 E N 0.304 120.525 120.200 0.035 0.000 2.051 404 E HA -0.275 4.074 4.350 -0.002 0.000 0.192 404 E C 1.987 178.611 176.600 0.039 0.000 0.991 404 E CA 1.381 57.810 56.400 0.048 0.000 0.799 404 E CB -0.324 29.402 29.700 0.043 0.000 0.748 404 E HN 0.310 nan 8.360 nan 0.000 0.449 405 F N 0.880 120.772 119.950 -0.097 0.000 2.091 405 F HA -0.276 4.251 4.527 -0.001 0.000 0.299 405 F C 2.173 177.957 175.800 -0.027 0.000 1.103 405 F CA 2.323 60.258 58.000 -0.108 0.000 1.228 405 F CB -0.806 38.075 39.000 -0.197 0.000 0.984 405 F HN 0.037 nan 8.300 nan 0.000 0.477 406 T N 0.612 115.164 114.554 -0.003 0.000 2.708 406 T HA -0.194 4.154 4.350 -0.002 0.000 0.266 406 T C 1.878 176.522 174.700 -0.094 0.000 1.037 406 T CA 1.786 63.796 62.100 -0.149 0.000 1.146 406 T CB -0.282 68.376 68.868 -0.351 0.000 0.865 406 T HN 0.248 nan 8.240 nan 0.000 0.435 407 K N 0.944 121.361 120.400 0.028 0.000 2.001 407 K HA -0.115 4.204 4.320 -0.002 0.000 0.214 407 K C 2.467 179.146 176.600 0.132 0.000 1.050 407 K CA 1.120 57.549 56.287 0.237 0.000 0.934 407 K CB -0.091 32.542 32.500 0.222 0.000 0.718 407 K HN 0.089 nan 8.250 nan 0.000 0.443 408 K N 0.447 120.876 120.400 0.048 0.000 2.097 408 K HA -0.134 4.185 4.320 -0.002 0.000 0.206 408 K C 2.013 178.686 176.600 0.121 0.000 1.049 408 K CA 1.224 57.560 56.287 0.082 0.000 0.933 408 K CB -0.480 32.049 32.500 0.049 0.000 0.717 408 K HN 0.160 nan 8.250 nan 0.000 0.442 409 F N 2.140 121.929 119.950 -0.269 0.000 2.146 409 F HA -0.221 4.305 4.527 -0.003 0.000 0.298 409 F C 2.408 178.271 175.800 0.105 0.000 1.096 409 F CA 1.777 59.591 58.000 -0.311 0.000 1.275 409 F CB -0.107 38.486 39.000 -0.679 0.000 1.008 409 F HN 0.084 nan 8.300 nan 0.000 0.480 410 S N -1.054 114.834 115.700 0.313 0.000 2.489 410 S HA -0.105 4.364 4.470 -0.002 0.000 0.228 410 S C 1.643 176.347 174.600 0.172 0.000 0.995 410 S CA 0.796 59.170 58.200 0.290 0.000 0.934 410 S CB -0.533 62.846 63.200 0.299 0.000 0.771 410 S HN 0.527 nan 8.310 nan 0.000 0.522 411 E N 0.001 120.273 120.200 0.120 0.000 2.401 411 E HA -0.049 4.299 4.350 -0.002 0.000 0.199 411 E C 0.169 176.629 176.600 -0.234 0.000 1.023 411 E CA 0.863 57.218 56.400 -0.074 0.000 0.859 411 E CB -0.098 29.508 29.700 -0.157 0.000 0.780 411 E HN 0.797 nan 8.360 nan 0.000 0.523 412 W N -0.453 120.867 121.300 0.033 0.000 3.325 412 W HA 0.296 4.958 4.660 0.003 0.000 0.370 412 W C 1.160 177.664 176.519 -0.026 0.000 1.169 412 W CA 0.416 57.748 57.345 -0.022 0.000 1.874 412 W CB 0.799 30.211 29.460 -0.079 0.000 1.076 412 W HN 0.083 nan 8.180 nan 0.000 0.684 413 G N 0.324 109.201 108.800 0.127 0.000 2.176 413 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.232 413 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.232 413 G C 0.106 175.079 174.900 0.121 0.000 0.986 413 G CA -0.411 44.743 45.100 0.090 0.000 0.643 413 G HN 0.303 nan 8.290 nan 0.000 0.522 414 N N 1.067 119.873 118.700 0.178 0.000 2.530 414 N HA 0.427 5.165 4.740 -0.002 0.000 0.277 414 N C 0.004 175.633 175.510 0.199 0.000 1.168 414 N CA -0.541 52.643 53.050 0.224 0.000 0.979 414 N CB 0.310 39.020 38.487 0.371 0.000 1.141 414 N HN 0.179 nan 8.380 nan 0.000 0.459 415 N N 1.039 119.826 118.700 0.144 0.000 2.440 415 N HA 0.185 4.923 4.740 -0.002 0.000 0.265 415 N C -0.897 174.614 175.510 0.001 0.000 1.239 415 N CA 0.108 53.156 53.050 -0.003 0.000 0.909 415 N CB 0.406 38.900 38.487 0.011 0.000 1.066 415 N HN 0.528 nan 8.380 nan 0.000 0.474 416 A N 2.309 125.024 122.820 -0.175 0.000 2.374 416 A HA 0.800 5.119 4.320 -0.002 0.000 0.317 416 A C -1.175 176.186 177.584 -0.372 0.000 1.094 416 A CA -0.623 51.359 52.037 -0.093 0.000 0.765 416 A CB 0.783 19.826 19.000 0.072 0.000 1.268 416 A HN 0.475 nan 8.150 nan 0.000 0.438 417 F N 0.712 120.636 119.950 -0.043 0.000 2.529 417 F HA 0.609 5.136 4.527 -0.001 0.000 0.320 417 F C -0.633 175.304 175.800 0.228 0.000 1.118 417 F CA -0.469 57.471 58.000 -0.099 0.000 0.915 417 F CB 2.005 40.434 39.000 -0.953 0.000 1.161 417 F HN 0.547 nan 8.300 nan 0.000 0.445 418 F N 4.441 124.827 119.950 0.728 0.000 2.495 418 F HA 0.623 5.149 4.527 -0.002 0.000 0.327 418 F C -1.030 175.267 175.800 0.828 0.000 1.103 418 F CA -1.191 57.138 58.000 0.550 0.000 0.949 418 F CB 1.129 40.283 39.000 0.257 0.000 1.142 418 F HN 0.450 nan 8.300 nan 0.000 0.457 419 Y N 3.680 124.139 120.300 0.266 0.000 2.562 419 Y HA 0.655 5.203 4.550 -0.003 0.000 0.343 419 Y C -2.164 173.957 175.900 0.369 0.000 1.025 419 Y CA -1.783 56.512 58.100 0.324 0.000 1.082 419 Y CB 1.098 39.677 38.460 0.199 0.000 1.264 419 Y HN 0.570 nan 8.280 nan 0.000 0.478 420 Y N 3.800 124.418 120.300 0.529 0.000 2.363 420 Y HA 0.431 4.980 4.550 -0.002 0.000 0.325 420 Y C -1.878 174.312 175.900 0.483 0.000 0.984 420 Y CA -2.483 55.873 58.100 0.426 0.000 1.248 420 Y CB 0.812 39.518 38.460 0.410 0.000 1.116 420 Y HN 0.741 nan 8.280 nan 0.000 0.470 421 F N 6.746 126.792 119.950 0.160 0.000 2.421 421 F HA 0.313 4.838 4.527 -0.003 0.000 0.358 421 F C 0.319 175.988 175.800 -0.218 0.000 1.115 421 F CA -0.171 57.849 58.000 0.034 0.000 1.160 421 F CB 0.727 39.809 39.000 0.137 0.000 1.123 421 F HN 0.652 nan 8.300 nan 0.000 0.508 422 E N 3.305 123.129 120.200 -0.627 0.000 2.789 422 E HA 0.074 4.423 4.350 -0.002 0.000 0.208 422 E C -0.822 175.465 176.600 -0.521 0.000 0.988 422 E CA -0.389 55.721 56.400 -0.483 0.000 1.092 422 E CB 0.036 29.580 29.700 -0.261 0.000 1.066 422 E HN 0.567 nan 8.360 nan 0.000 0.465 423 H N 1.759 120.178 119.070 -1.085 0.000 2.488 423 H HA 0.297 4.852 4.556 -0.002 0.000 0.322 423 H C -0.706 174.356 175.328 -0.443 0.000 1.078 423 H CA -0.800 54.790 56.048 -0.764 0.000 1.260 423 H CB 0.919 30.109 29.762 -0.952 0.000 1.425 423 H HN -0.021 nan 8.280 nan 0.000 0.471 424 R N 4.402 124.395 120.500 -0.845 0.000 2.196 424 R HA 0.183 4.521 4.340 -0.002 0.000 0.340 424 R C -0.398 175.598 176.300 -0.508 0.000 1.043 424 R CA -0.358 55.460 56.100 -0.470 0.000 0.883 424 R CB 0.349 30.487 30.300 -0.270 0.000 1.078 424 R HN 0.708 nan 8.270 nan 0.000 0.462 425 S N 2.642 118.323 115.700 -0.032 0.000 2.626 425 S HA -0.087 4.381 4.470 -0.002 0.000 0.303 425 S C 1.399 176.106 174.600 0.178 0.000 1.256 425 S CA 0.364 58.775 58.200 0.351 0.000 1.069 425 S CB 0.518 64.056 63.200 0.564 0.000 0.807 425 S HN 0.792 nan 8.310 nan 0.000 0.500 426 S N 4.324 120.175 115.700 0.253 0.000 2.469 426 S HA -0.062 4.406 4.470 -0.002 0.000 0.238 426 S C 1.223 175.844 174.600 0.035 0.000 0.998 426 S CA 0.858 59.129 58.200 0.118 0.000 0.957 426 S CB -0.233 63.055 63.200 0.147 0.000 0.764 426 S HN 0.834 nan 8.310 nan 0.000 0.514 427 K N 0.468 120.885 120.400 0.029 0.000 2.404 427 K HA 0.305 4.624 4.320 -0.002 0.000 0.194 427 K C 0.057 176.640 176.600 -0.029 0.000 1.023 427 K CA -0.341 55.903 56.287 -0.073 0.000 1.094 427 K CB 0.036 32.389 32.500 -0.247 0.000 0.841 427 K HN 0.285 nan 8.250 nan 0.000 0.523 428 L N 2.982 124.207 121.223 0.003 0.000 2.667 428 L HA -0.031 4.308 4.340 -0.002 0.000 0.278 428 L C -1.620 175.208 176.870 -0.070 0.000 1.217 428 L CA 0.042 54.846 54.840 -0.060 0.000 0.935 428 L CB 0.568 42.561 42.059 -0.110 0.000 1.193 428 L HN 0.038 nan 8.230 nan 0.000 0.493 429 P HA -0.015 nan 4.420 nan 0.000 0.240 429 P C -0.313 176.959 177.300 -0.047 0.000 1.190 429 P CA 0.401 63.402 63.100 -0.165 0.000 0.781 429 P CB 0.203 31.625 31.700 -0.464 0.000 0.931 430 W N 2.402 123.673 121.300 -0.049 0.000 2.161 430 W HA 0.278 4.937 4.660 -0.002 0.000 0.344 430 W C -1.581 174.829 176.519 -0.182 0.000 1.262 430 W CA -1.878 55.432 57.345 -0.058 0.000 1.270 430 W CB -0.461 28.871 29.460 -0.214 0.000 1.126 430 W HN -0.142 nan 8.180 nan 0.000 0.598 431 P HA 0.018 nan 4.420 nan 0.000 0.274 431 P C 0.290 177.475 177.300 -0.191 0.000 1.256 431 P CA 0.111 63.155 63.100 -0.094 0.000 0.795 431 P CB 0.948 32.611 31.700 -0.061 0.000 1.038 432 E N 0.805 120.971 120.200 -0.055 0.000 2.085 432 E HA -0.166 4.183 4.350 -0.002 0.000 0.194 432 E C 1.895 178.511 176.600 0.028 0.000 0.994 432 E CA 1.565 57.958 56.400 -0.012 0.000 0.801 432 E CB -0.540 29.189 29.700 0.048 0.000 0.743 432 E HN 0.718 nan 8.360 nan 0.000 0.453 433 W N 0.677 122.004 121.300 0.045 0.000 2.387 433 W HA -0.098 4.560 4.660 -0.003 0.000 0.272 433 W C 1.498 178.056 176.519 0.066 0.000 1.224 433 W CA 0.505 57.885 57.345 0.057 0.000 1.210 433 W CB -0.696 28.806 29.460 0.070 0.000 1.125 433 W HN -0.027 nan 8.180 nan 0.000 0.572 434 M N 1.340 120.609 119.600 -0.551 0.000 2.562 434 M HA 0.156 4.635 4.480 -0.002 0.000 0.257 434 M C 1.713 177.885 176.300 -0.214 0.000 1.099 434 M CA 1.367 56.322 55.300 -0.575 0.000 1.099 434 M CB -0.671 31.394 32.600 -0.892 0.000 1.427 434 M HN 0.155 nan 8.290 nan 0.000 0.489 435 G N 0.685 109.413 108.800 -0.120 0.000 2.574 435 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.286 435 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.286 435 G C -0.182 174.667 174.900 -0.085 0.000 1.212 435 G CA -0.245 44.821 45.100 -0.058 0.000 0.979 435 G HN 0.209 nan 8.290 nan 0.000 0.557 436 V N 1.936 121.823 119.914 -0.045 0.000 2.299 436 V HA 0.428 4.546 4.120 -0.002 0.000 0.255 436 V C 1.063 177.186 176.094 0.050 0.000 1.100 436 V CA 0.329 62.627 62.300 -0.003 0.000 0.938 436 V CB 0.296 32.098 31.823 -0.036 0.000 1.139 436 V HN 0.515 nan 8.190 nan 0.000 0.490 437 M N 2.288 121.915 119.600 0.045 0.000 2.247 437 M HA 0.322 4.801 4.480 -0.002 0.000 0.326 437 M C 0.520 176.900 176.300 0.134 0.000 1.134 437 M CA -0.580 54.736 55.300 0.027 0.000 1.136 437 M CB 0.437 32.991 32.600 -0.078 0.000 1.454 437 M HN 0.637 nan 8.290 nan 0.000 0.467 438 H N 0.339 119.333 119.070 -0.126 0.000 3.125 438 H HA 0.172 4.727 4.556 -0.003 0.000 0.310 438 H C 0.936 176.163 175.328 -0.168 0.000 0.980 438 H CA 2.028 57.938 56.048 -0.231 0.000 1.422 438 H CB 0.162 29.654 29.762 -0.450 0.000 1.432 438 H HN 0.737 nan 8.280 nan 0.000 0.577 439 G N 3.429 111.924 108.800 -0.508 0.000 2.232 439 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.226 439 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.226 439 G C 0.472 175.196 174.900 -0.294 0.000 0.996 439 G CA 0.283 45.063 45.100 -0.534 0.000 0.626 439 G HN 0.623 nan 8.290 nan 0.000 0.509 440 Y N 1.614 121.951 120.300 0.062 0.000 2.571 440 Y HA 0.308 4.856 4.550 -0.003 0.000 0.275 440 Y C 2.124 178.087 175.900 0.105 0.000 1.179 440 Y CA 0.671 58.879 58.100 0.180 0.000 1.242 440 Y CB 0.541 39.138 38.460 0.227 0.000 1.126 440 Y HN 0.440 nan 8.280 nan 0.000 0.524 441 E N 0.049 120.151 120.200 -0.163 0.000 2.415 441 E HA -0.024 4.325 4.350 -0.002 0.000 0.197 441 E C 1.510 177.992 176.600 -0.197 0.000 1.007 441 E CA 0.548 56.538 56.400 -0.682 0.000 0.890 441 E CB -0.342 28.530 29.700 -1.380 0.000 0.891 441 E HN 0.546 nan 8.360 nan 0.000 0.496 442 I N 2.687 123.235 120.570 -0.036 0.000 2.208 442 I HA -0.299 3.869 4.170 -0.002 0.000 0.245 442 I C 2.647 178.788 176.117 0.040 0.000 1.097 442 I CA 2.078 63.417 61.300 0.065 0.000 1.363 442 I CB -0.418 37.677 38.000 0.158 0.000 1.051 442 I HN 0.217 nan 8.210 nan 0.000 0.413 443 E N 1.012 121.199 120.200 -0.021 0.000 2.153 443 E HA -0.228 4.121 4.350 -0.002 0.000 0.194 443 E C 2.078 178.490 176.600 -0.313 0.000 0.988 443 E CA 1.386 57.683 56.400 -0.172 0.000 0.811 443 E CB -0.541 29.049 29.700 -0.184 0.000 0.746 443 E HN 0.410 nan 8.360 nan 0.000 0.466 444 F N 1.527 121.354 119.950 -0.204 0.000 2.146 444 F HA -0.103 4.422 4.527 -0.002 0.000 0.298 444 F C 2.484 178.076 175.800 -0.346 0.000 1.096 444 F CA 0.805 58.645 58.000 -0.265 0.000 1.275 444 F CB -0.475 38.420 39.000 -0.174 0.000 1.008 444 F HN -0.140 nan 8.300 nan 0.000 0.480 445 V N -0.880 118.883 119.914 -0.253 0.000 2.332 445 V HA -0.304 3.815 4.120 -0.002 0.000 0.248 445 V C 1.946 177.831 176.094 -0.349 0.000 1.055 445 V CA 1.754 63.772 62.300 -0.470 0.000 1.038 445 V CB -0.708 30.854 31.823 -0.435 0.000 0.651 445 V HN 0.219 nan 8.190 nan 0.000 0.450 446 F N 0.224 120.021 119.950 -0.255 0.000 2.789 446 F HA 0.365 4.891 4.527 -0.002 0.000 0.300 446 F C 1.819 177.503 175.800 -0.193 0.000 1.132 446 F CA 0.872 58.755 58.000 -0.194 0.000 1.404 446 F CB 0.049 38.899 39.000 -0.250 0.000 1.114 446 F HN 0.289 nan 8.300 nan 0.000 0.584 447 G N 0.145 108.833 108.800 -0.187 0.000 2.132 447 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.228 447 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.228 447 G C 1.063 175.604 174.900 -0.599 0.000 1.000 447 G CA 0.304 45.230 45.100 -0.291 0.000 0.693 447 G HN 0.324 nan 8.290 nan 0.000 0.515 448 L N -0.497 120.318 121.223 -0.680 0.000 2.083 448 L HA -0.046 4.293 4.340 -0.002 0.000 0.209 448 L C -0.102 176.321 176.870 -0.745 0.000 1.083 448 L CA 1.906 56.260 54.840 -0.810 0.000 0.752 448 L CB -1.507 40.246 42.059 -0.509 0.000 0.899 448 L HN 0.195 nan 8.230 nan 0.000 0.433 449 P HA -0.055 nan 4.420 nan 0.000 0.242 449 P C 1.725 178.761 177.300 -0.440 0.000 1.197 449 P CA 0.780 63.281 63.100 -0.998 0.000 0.765 449 P CB 0.034 30.938 31.700 -1.327 0.000 0.936 450 L N -0.901 120.085 121.223 -0.395 0.000 2.376 450 L HA -0.036 4.303 4.340 -0.002 0.000 0.219 450 L C 1.213 177.936 176.870 -0.245 0.000 1.133 450 L CA 0.586 55.240 54.840 -0.309 0.000 0.816 450 L CB -0.798 41.092 42.059 -0.281 0.000 0.933 450 L HN -0.017 nan 8.230 nan 0.000 0.449 451 E N 1.048 121.209 120.200 -0.064 0.000 1.932 451 E HA 0.032 4.381 4.350 -0.002 0.000 0.275 451 E C 1.014 177.658 176.600 0.073 0.000 1.159 451 E CA 0.003 56.505 56.400 0.171 0.000 0.905 451 E CB 0.428 30.224 29.700 0.159 0.000 1.059 451 E HN 0.120 nan 8.360 nan 0.000 0.400 452 R N 3.213 123.735 120.500 0.035 0.000 2.189 452 R HA -0.040 4.299 4.340 -0.002 0.000 0.223 452 R C 1.405 177.729 176.300 0.041 0.000 1.092 452 R CA 0.796 56.907 56.100 0.018 0.000 0.989 452 R CB -0.021 30.267 30.300 -0.018 0.000 0.876 452 R HN 0.428 nan 8.270 nan 0.000 0.457 453 R N 0.569 121.108 120.500 0.065 0.000 2.303 453 R HA -0.122 4.217 4.340 -0.002 0.000 0.225 453 R C 0.754 177.069 176.300 0.024 0.000 1.114 453 R CA 1.034 57.163 56.100 0.047 0.000 1.007 453 R CB -0.089 30.249 30.300 0.064 0.000 0.861 453 R HN 0.140 nan 8.270 nan 0.000 0.471 454 D N 0.095 120.519 120.400 0.039 0.000 2.339 454 D HA -0.025 4.614 4.640 -0.002 0.000 0.217 454 D C -0.135 176.103 176.300 -0.103 0.000 1.050 454 D CA 0.095 54.093 54.000 -0.004 0.000 0.856 454 D CB 0.311 41.164 40.800 0.088 0.000 0.922 454 D HN 0.099 nan 8.370 nan 0.000 0.518 455 Q N -2.198 117.573 119.800 -0.048 0.000 2.481 455 Q HA -0.290 4.049 4.340 -0.002 0.000 0.272 455 Q C -0.702 175.224 176.000 -0.123 0.000 1.157 455 Q CA 0.777 56.535 55.803 -0.075 0.000 0.935 455 Q CB -3.205 25.479 28.738 -0.090 0.000 1.338 455 Q HN 0.408 nan 8.270 nan 0.000 0.494 456 Y N 1.061 121.336 120.300 -0.042 0.000 2.296 456 Y HA 0.302 4.850 4.550 -0.002 0.000 0.343 456 Y C 1.786 177.685 175.900 -0.002 0.000 1.292 456 Y CA 0.313 58.401 58.100 -0.019 0.000 1.490 456 Y CB 0.580 39.000 38.460 -0.068 0.000 1.359 456 Y HN 0.264 nan 8.280 nan 0.000 0.599 457 T N -1.772 112.918 114.554 0.227 0.000 2.788 457 T HA 0.149 4.498 4.350 -0.002 0.000 0.287 457 T C 1.065 175.812 174.700 0.077 0.000 1.007 457 T CA -0.834 61.339 62.100 0.121 0.000 1.005 457 T CB 1.097 70.033 68.868 0.112 0.000 1.012 457 T HN 0.587 nan 8.240 nan 0.000 0.530 458 K N 1.021 121.443 120.400 0.036 0.000 2.063 458 K HA 0.003 4.322 4.320 -0.002 0.000 0.208 458 K C 2.438 179.035 176.600 -0.006 0.000 1.048 458 K CA 1.826 58.116 56.287 0.005 0.000 0.928 458 K CB -1.179 31.319 32.500 -0.004 0.000 0.713 458 K HN 0.769 nan 8.250 nan 0.000 0.442 459 A N 0.509 123.329 122.820 0.000 0.000 1.972 459 A HA -0.175 4.143 4.320 -0.002 0.000 0.219 459 A C 1.931 179.484 177.584 -0.052 0.000 1.169 459 A CA 1.826 53.844 52.037 -0.032 0.000 0.635 459 A CB -0.475 18.506 19.000 -0.031 0.000 0.810 459 A HN 0.497 nan 8.150 nan 0.000 0.446 460 E N -0.743 119.467 120.200 0.017 0.000 2.150 460 E HA -0.181 4.167 4.350 -0.002 0.000 0.193 460 E C 2.035 178.638 176.600 0.006 0.000 0.985 460 E CA 1.041 57.496 56.400 0.091 0.000 0.814 460 E CB -0.074 29.793 29.700 0.277 0.000 0.752 460 E HN 0.831 nan 8.360 nan 0.000 0.466 461 E N 0.706 120.876 120.200 -0.051 0.000 2.072 461 E HA -0.192 4.157 4.350 -0.002 0.000 0.191 461 E C 1.932 178.477 176.600 -0.090 0.000 0.985 461 E CA 0.732 57.063 56.400 -0.116 0.000 0.801 461 E CB 0.150 29.788 29.700 -0.103 0.000 0.750 461 E HN 0.098 nan 8.360 nan 0.000 0.452 462 I N 1.429 121.961 120.570 -0.064 0.000 2.127 462 I HA -0.250 3.918 4.170 -0.002 0.000 0.241 462 I C 2.595 178.680 176.117 -0.053 0.000 1.075 462 I CA 0.852 62.117 61.300 -0.057 0.000 1.334 462 I CB -1.435 36.535 38.000 -0.051 0.000 1.040 462 I HN 0.290 nan 8.210 nan 0.000 0.405 463 L N 0.299 121.487 121.223 -0.059 0.000 2.012 463 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 463 L C 2.751 179.629 176.870 0.012 0.000 1.073 463 L CA 2.187 56.992 54.840 -0.058 0.000 0.748 463 L CB -0.877 41.081 42.059 -0.169 0.000 0.891 463 L HN 0.233 nan 8.230 nan 0.000 0.431 464 S N -0.933 114.809 115.700 0.071 0.000 2.368 464 S HA -0.232 4.237 4.470 -0.002 0.000 0.224 464 S C 2.261 176.813 174.600 -0.080 0.000 1.029 464 S CA 1.205 59.414 58.200 0.015 0.000 0.988 464 S CB -0.397 62.707 63.200 -0.159 0.000 0.838 464 S HN 0.519 nan 8.310 nan 0.000 0.462 465 R N 1.469 121.920 120.500 -0.083 0.000 2.103 465 R HA -0.020 4.318 4.340 -0.002 0.000 0.242 465 R C 2.540 178.819 176.300 -0.035 0.000 1.142 465 R CA 2.292 58.350 56.100 -0.070 0.000 0.960 465 R CB -1.380 28.878 30.300 -0.070 0.000 0.858 465 R HN 0.429 nan 8.270 nan 0.000 0.439 466 S N -0.748 114.937 115.700 -0.024 0.000 2.368 466 S HA -0.017 4.451 4.470 -0.002 0.000 0.224 466 S C 1.933 176.549 174.600 0.027 0.000 1.029 466 S CA 1.297 59.503 58.200 0.010 0.000 0.988 466 S CB -0.219 62.985 63.200 0.006 0.000 0.838 466 S HN 0.407 nan 8.310 nan 0.000 0.462 467 I N 0.895 121.436 120.570 -0.049 0.000 2.315 467 I HA -0.093 4.076 4.170 -0.002 0.000 0.248 467 I C 2.245 178.270 176.117 -0.153 0.000 1.117 467 I CA 0.710 61.913 61.300 -0.162 0.000 1.404 467 I CB -0.287 37.468 38.000 -0.408 0.000 1.071 467 I HN 0.180 nan 8.210 nan 0.000 0.419 468 V N 1.140 120.970 119.914 -0.140 0.000 2.407 468 V HA -0.300 3.819 4.120 -0.002 0.000 0.248 468 V C 2.518 178.637 176.094 0.041 0.000 1.055 468 V CA 1.939 64.185 62.300 -0.090 0.000 1.049 468 V CB -0.587 31.186 31.823 -0.084 0.000 0.662 468 V HN 0.368 nan 8.190 nan 0.000 0.455 469 K N 0.646 121.086 120.400 0.067 0.000 2.031 469 K HA -0.102 4.217 4.320 -0.002 0.000 0.205 469 K C 2.222 178.933 176.600 0.184 0.000 1.049 469 K CA 1.443 57.795 56.287 0.108 0.000 0.939 469 K CB -0.378 32.176 32.500 0.090 0.000 0.717 469 K HN 0.330 nan 8.250 nan 0.000 0.438 470 R N -0.817 119.840 120.500 0.262 0.000 2.096 470 R HA -0.150 4.188 4.340 -0.002 0.000 0.240 470 R C 2.430 178.972 176.300 0.404 0.000 1.139 470 R CA 1.952 58.276 56.100 0.373 0.000 0.952 470 R CB -0.549 30.092 30.300 0.568 0.000 0.854 470 R HN 0.416 nan 8.270 nan 0.000 0.436 471 W N 0.169 121.481 121.300 0.020 0.000 2.381 471 W HA -0.083 4.576 4.660 -0.001 0.000 0.301 471 W C 2.402 178.900 176.519 -0.034 0.000 1.205 471 W CA 0.512 57.843 57.345 -0.023 0.000 1.285 471 W CB -0.074 29.317 29.460 -0.114 0.000 1.133 471 W HN 0.245 nan 8.180 nan 0.000 0.521 472 A N 0.547 123.471 122.820 0.173 0.000 1.930 472 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 472 A C 1.686 179.250 177.584 -0.034 0.000 1.175 472 A CA 1.632 53.682 52.037 0.022 0.000 0.627 472 A CB -0.879 18.129 19.000 0.012 0.000 0.815 472 A HN 0.204 nan 8.150 nan 0.000 0.443 473 N N -0.969 117.769 118.700 0.062 0.000 2.188 473 N HA -0.109 4.629 4.740 -0.002 0.000 0.184 473 N C 1.362 176.884 175.510 0.020 0.000 1.018 473 N CA 1.305 54.408 53.050 0.090 0.000 0.858 473 N CB -0.555 38.063 38.487 0.218 0.000 0.989 473 N HN 0.528 nan 8.380 nan 0.000 0.426 474 F N 1.684 121.542 119.950 -0.153 0.000 2.113 474 F HA -0.041 4.484 4.527 -0.003 0.000 0.297 474 F C 2.165 177.848 175.800 -0.195 0.000 1.103 474 F CA 1.280 59.136 58.000 -0.241 0.000 1.248 474 F CB -0.566 38.212 39.000 -0.370 0.000 0.999 474 F HN 0.025 nan 8.300 nan 0.000 0.475 475 A N 0.385 123.114 122.820 -0.150 0.000 1.883 475 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 475 A C 2.255 179.633 177.584 -0.344 0.000 1.186 475 A CA 2.196 54.082 52.037 -0.251 0.000 0.624 475 A CB -0.754 18.155 19.000 -0.152 0.000 0.822 475 A HN 0.479 nan 8.150 nan 0.000 0.444 476 K N -2.165 117.966 120.400 -0.448 0.000 2.103 476 K HA -0.054 4.265 4.320 -0.002 0.000 0.204 476 K C 1.035 177.231 176.600 -0.673 0.000 1.052 476 K CA 1.682 57.536 56.287 -0.721 0.000 0.945 476 K CB -0.160 31.552 32.500 -1.312 0.000 0.722 476 K HN 0.743 nan 8.250 nan 0.000 0.443 477 Y N -1.716 118.504 120.300 -0.134 0.000 2.563 477 Y HA 0.249 4.797 4.550 -0.002 0.000 0.250 477 Y C 1.031 176.833 175.900 -0.164 0.000 1.126 477 Y CA -0.239 57.795 58.100 -0.111 0.000 1.231 477 Y CB 1.595 40.021 38.460 -0.057 0.000 1.288 477 Y HN 0.134 nan 8.280 nan 0.000 0.537 478 G N 1.664 110.312 108.800 -0.253 0.000 2.153 478 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.252 478 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.252 478 G C -0.378 174.446 174.900 -0.127 0.000 0.994 478 G CA 0.383 45.253 45.100 -0.384 0.000 0.698 478 G HN 0.345 nan 8.290 nan 0.000 0.521 479 N N -0.245 118.403 118.700 -0.086 0.000 2.549 479 N HA 0.417 5.156 4.740 -0.002 0.000 0.290 479 N C -2.934 172.444 175.510 -0.221 0.000 1.122 479 N CA -1.611 51.332 53.050 -0.178 0.000 0.885 479 N CB 2.449 40.948 38.487 0.020 0.000 1.455 479 N HN -0.032 nan 8.380 nan 0.000 0.521 480 P HA 0.174 nan 4.420 nan 0.000 0.208 480 P C -0.623 176.714 177.300 0.061 0.000 1.837 480 P CA -0.244 62.709 63.100 -0.245 0.000 0.953 480 P CB 0.159 31.452 31.700 -0.678 0.000 1.870 481 Q N 0.739 120.590 119.800 0.085 0.000 2.260 481 Q HA 0.260 4.599 4.340 -0.002 0.000 0.242 481 Q C 0.246 176.351 176.000 0.175 0.000 0.932 481 Q CA -0.037 55.867 55.803 0.169 0.000 0.891 481 Q CB 1.423 30.239 28.738 0.130 0.000 1.222 481 Q HN 0.208 nan 8.270 nan 0.000 0.453 482 E N 1.670 121.971 120.200 0.168 0.000 2.101 482 E HA 0.134 4.483 4.350 -0.002 0.000 0.260 482 E C -0.006 176.655 176.600 0.101 0.000 0.897 482 E CA -0.263 56.215 56.400 0.130 0.000 0.744 482 E CB 0.736 30.509 29.700 0.122 0.000 1.140 482 E HN 0.678 nan 8.360 nan 0.000 0.419 483 T N 0.892 115.497 114.554 0.085 0.000 3.081 483 T HA 0.053 4.401 4.350 -0.002 0.000 0.255 483 T C 1.192 175.922 174.700 0.051 0.000 1.113 483 T CA 0.496 62.636 62.100 0.066 0.000 1.082 483 T CB 0.242 69.139 68.868 0.049 0.000 0.939 483 T HN 0.333 nan 8.240 nan 0.000 0.506 484 Q N 0.684 120.513 119.800 0.049 0.000 2.349 484 Q HA 0.232 4.570 4.340 -0.002 0.000 0.209 484 Q C 0.500 176.520 176.000 0.032 0.000 0.920 484 Q CA 0.304 56.129 55.803 0.037 0.000 0.901 484 Q CB 0.313 29.072 28.738 0.035 0.000 1.021 484 Q HN 0.325 nan 8.270 nan 0.000 0.519 485 N N 1.359 120.080 118.700 0.035 0.000 2.671 485 N HA 0.056 4.795 4.740 -0.002 0.000 0.303 485 N C -0.894 174.633 175.510 0.028 0.000 1.351 485 N CA 0.054 53.120 53.050 0.027 0.000 0.991 485 N CB 0.766 39.266 38.487 0.022 0.000 1.307 485 N HN -0.003 nan 8.380 nan 0.000 0.512 486 Q N -0.943 118.876 119.800 0.031 0.000 2.411 486 Q HA -0.186 4.153 4.340 -0.002 0.000 0.305 486 Q C -0.568 175.453 176.000 0.036 0.000 1.273 486 Q CA 0.449 56.271 55.803 0.031 0.000 0.895 486 Q CB -1.928 26.824 28.738 0.023 0.000 1.198 486 Q HN 0.310 nan 8.270 nan 0.000 0.470 487 S N -1.014 114.714 115.700 0.047 0.000 2.624 487 S HA 0.407 4.876 4.470 -0.002 0.000 0.263 487 S C 0.347 174.984 174.600 0.061 0.000 1.287 487 S CA -0.428 57.803 58.200 0.052 0.000 0.990 487 S CB 0.980 64.222 63.200 0.069 0.000 0.950 487 S HN 0.327 nan 8.310 nan 0.000 0.561 488 T N 2.491 117.079 114.554 0.057 0.000 2.853 488 T HA 0.094 4.442 4.350 -0.002 0.000 0.298 488 T C 0.470 175.242 174.700 0.122 0.000 0.978 488 T CA 0.078 62.219 62.100 0.068 0.000 1.152 488 T CB 0.364 69.252 68.868 0.035 0.000 0.914 488 T HN 0.464 nan 8.240 nan 0.000 0.539 489 S N 2.916 118.702 115.700 0.142 0.000 2.544 489 S HA 0.036 4.505 4.470 -0.002 0.000 0.290 489 S C -0.270 174.521 174.600 0.318 0.000 1.276 489 S CA -0.493 57.833 58.200 0.210 0.000 1.075 489 S CB -0.007 63.297 63.200 0.172 0.000 0.849 489 S HN 0.593 nan 8.310 nan 0.000 0.494 490 W N 8.389 129.795 121.300 0.178 0.000 2.342 490 W HA 0.383 5.041 4.660 -0.004 0.000 0.310 490 W C -2.540 174.192 176.519 0.356 0.000 1.128 490 W CA -3.031 54.468 57.345 0.256 0.000 1.322 490 W CB 0.254 29.859 29.460 0.242 0.000 1.251 490 W HN 0.432 nan 8.180 nan 0.000 0.439 491 P HA 0.125 nan 4.420 nan 0.000 0.281 491 P C -0.174 177.364 177.300 0.396 0.000 1.249 491 P CA -0.194 63.169 63.100 0.438 0.000 0.810 491 P CB 1.473 33.346 31.700 0.289 0.000 1.008 492 V N 0.483 120.458 119.914 0.103 0.000 2.872 492 V HA 0.172 4.290 4.120 -0.002 0.000 0.307 492 V C -0.063 176.073 176.094 0.070 0.000 1.072 492 V CA -0.434 61.741 62.300 -0.208 0.000 1.148 492 V CB -0.587 31.053 31.823 -0.306 0.000 0.954 492 V HN 0.373 nan 8.190 nan 0.000 0.490 493 F N 4.603 124.520 119.950 -0.055 0.000 2.420 493 F HA 0.627 5.154 4.527 0.000 0.000 0.352 493 F C 0.338 176.151 175.800 0.021 0.000 1.108 493 F CA -0.285 57.760 58.000 0.074 0.000 1.162 493 F CB 0.558 39.657 39.000 0.165 0.000 1.118 493 F HN 0.671 nan 8.300 nan 0.000 0.510 494 K N 3.247 123.566 120.400 -0.136 0.000 2.385 494 K HA 0.445 4.764 4.320 -0.002 0.000 0.248 494 K C -0.580 175.884 176.600 -0.226 0.000 0.955 494 K CA -1.074 55.177 56.287 -0.060 0.000 0.816 494 K CB 2.004 34.470 32.500 -0.057 0.000 1.250 494 K HN 0.512 nan 8.250 nan 0.000 0.434 495 S N 1.129 116.797 115.700 -0.053 0.000 2.562 495 S HA 0.163 4.632 4.470 -0.002 0.000 0.281 495 S C 0.532 175.073 174.600 -0.098 0.000 1.333 495 S CA 0.825 58.987 58.200 -0.063 0.000 1.052 495 S CB 0.592 63.796 63.200 0.007 0.000 0.884 495 S HN 0.965 nan 8.310 nan 0.000 0.506 496 T N 1.069 115.560 114.554 -0.104 0.000 14.125 496 T HA -0.206 4.142 4.350 -0.002 0.000 0.418 496 T C 0.924 175.553 174.700 -0.119 0.000 1.452 496 T CA 0.391 62.440 62.100 -0.085 0.000 2.351 496 T CB -1.525 67.305 68.868 -0.064 0.000 2.742 496 T HN 0.520 nan 8.240 nan 0.000 0.232 497 E N 1.929 122.044 120.200 -0.141 0.000 2.112 497 E HA 0.111 4.459 4.350 -0.002 0.000 0.190 497 E C 0.419 176.883 176.600 -0.226 0.000 0.979 497 E CA 0.732 57.050 56.400 -0.136 0.000 0.814 497 E CB -0.126 29.518 29.700 -0.094 0.000 0.762 497 E HN 0.737 nan 8.360 nan 0.000 0.460 498 Q N 0.800 120.325 119.800 -0.459 0.000 2.452 498 Q HA -0.195 4.144 4.340 -0.002 0.000 0.318 498 Q C -0.904 174.869 176.000 -0.379 0.000 1.386 498 Q CA 0.476 55.732 55.803 -0.912 0.000 0.872 498 Q CB -1.366 27.003 28.738 -0.615 0.000 1.151 498 Q HN 0.156 nan 8.270 nan 0.000 0.417 499 K N 0.904 121.200 120.400 -0.175 0.000 2.295 499 K HA 0.375 4.694 4.320 -0.002 0.000 0.270 499 K C -0.174 176.680 176.600 0.422 0.000 1.011 499 K CA 0.074 56.418 56.287 0.095 0.000 0.953 499 K CB 0.411 32.968 32.500 0.095 0.000 0.956 499 K HN 0.269 nan 8.250 nan 0.000 0.477 500 Y N -0.662 119.822 120.300 0.307 0.000 2.615 500 Y HA 0.610 5.158 4.550 -0.003 0.000 0.341 500 Y C -1.575 174.487 175.900 0.270 0.000 1.089 500 Y CA -1.698 56.689 58.100 0.477 0.000 1.049 500 Y CB 0.721 39.529 38.460 0.580 0.000 1.296 500 Y HN 0.315 nan 8.280 nan 0.000 0.470 501 L N 2.638 123.995 121.223 0.223 0.000 2.317 501 L HA 0.700 5.039 4.340 -0.002 0.000 0.281 501 L C -0.059 176.879 176.870 0.115 0.000 1.024 501 L CA -0.181 54.576 54.840 -0.138 0.000 0.810 501 L CB 1.774 43.311 42.059 -0.870 0.000 1.240 501 L HN 0.965 nan 8.230 nan 0.000 0.427 502 T N 3.096 117.704 114.554 0.089 0.000 2.882 502 T HA 0.604 4.953 4.350 -0.002 0.000 0.287 502 T C -0.240 174.485 174.700 0.042 0.000 0.992 502 T CA -0.679 61.544 62.100 0.205 0.000 1.076 502 T CB 0.709 69.714 68.868 0.228 0.000 0.961 502 T HN 0.504 nan 8.240 nan 0.000 0.490 503 L N 3.842 125.089 121.223 0.039 0.000 2.325 503 L HA 0.621 4.960 4.340 -0.002 0.000 0.281 503 L C -0.183 176.543 176.870 -0.240 0.000 1.004 503 L CA -0.756 54.039 54.840 -0.076 0.000 0.823 503 L CB 0.999 43.075 42.059 0.029 0.000 1.236 503 L HN 1.026 nan 8.230 nan 0.000 0.415 504 N N -0.762 117.807 118.700 -0.218 0.000 3.179 504 N HA 0.217 4.955 4.740 -0.002 0.000 0.250 504 N C 0.241 175.623 175.510 -0.214 0.000 1.507 504 N CA -0.241 52.659 53.050 -0.250 0.000 0.883 504 N CB 0.832 39.231 38.487 -0.147 0.000 1.435 504 N HN 0.278 nan 8.380 nan 0.000 0.532 505 T N -3.254 111.179 114.554 -0.202 0.000 3.014 505 T HA 0.149 4.497 4.350 -0.002 0.000 0.263 505 T C 0.448 175.093 174.700 -0.091 0.000 1.078 505 T CA 1.119 63.108 62.100 -0.184 0.000 1.135 505 T CB -0.323 68.420 68.868 -0.210 0.000 0.895 505 T HN 0.595 nan 8.240 nan 0.000 0.480 506 E N 2.413 122.578 120.200 -0.058 0.000 3.286 506 E HA 0.244 4.592 4.350 -0.002 0.000 0.370 506 E C 0.771 177.352 176.600 -0.032 0.000 0.516 506 E CA 0.165 56.544 56.400 -0.034 0.000 1.885 506 E CB -0.186 29.505 29.700 -0.015 0.000 2.150 506 E HN 0.356 nan 8.360 nan 0.000 0.509 507 S N 2.043 117.732 115.700 -0.018 0.000 2.898 507 S HA 0.027 4.496 4.470 -0.002 0.000 0.324 507 S C 0.094 174.684 174.600 -0.017 0.000 1.171 507 S CA -0.455 57.738 58.200 -0.012 0.000 1.288 507 S CB -1.293 61.907 63.200 0.000 0.000 1.490 507 S HN 0.349 nan 8.310 nan 0.000 0.570 508 T N 2.212 116.751 114.554 -0.026 0.000 2.814 508 T HA 0.463 4.811 4.350 -0.002 0.000 0.297 508 T C 0.084 174.771 174.700 -0.023 0.000 0.956 508 T CA -0.951 61.131 62.100 -0.030 0.000 1.123 508 T CB 0.309 69.150 68.868 -0.045 0.000 0.902 508 T HN 0.909 nan 8.240 nan 0.000 0.528 509 R N 1.956 122.440 120.500 -0.027 0.000 2.855 509 R HA 0.659 4.998 4.340 -0.002 0.000 0.266 509 R C -1.319 174.930 176.300 -0.085 0.000 1.034 509 R CA -1.212 54.865 56.100 -0.038 0.000 0.944 509 R CB 1.119 31.402 30.300 -0.027 0.000 1.219 509 R HN 0.393 nan 8.270 nan 0.000 0.474 510 I N 2.760 123.276 120.570 -0.090 0.000 2.336 510 I HA 0.383 4.552 4.170 -0.002 0.000 0.292 510 I C 0.313 176.295 176.117 -0.225 0.000 0.991 510 I CA -0.788 60.434 61.300 -0.130 0.000 1.227 510 I CB 1.220 39.199 38.000 -0.036 0.000 1.366 510 I HN 0.647 nan 8.210 nan 0.000 0.466 511 M N 4.882 124.188 119.600 -0.490 0.000 2.719 511 M HA 0.571 5.050 4.480 -0.002 0.000 0.291 511 M C -0.173 175.858 176.300 -0.448 0.000 1.264 511 M CA -0.720 54.280 55.300 -0.499 0.000 0.811 511 M CB 2.279 34.474 32.600 -0.674 0.000 1.756 511 M HN 0.534 nan 8.290 nan 0.000 0.464 512 T N -2.257 112.225 114.554 -0.119 0.000 2.893 512 T HA 0.551 4.900 4.350 -0.002 0.000 0.291 512 T C -0.474 174.365 174.700 0.233 0.000 1.028 512 T CA -0.858 61.283 62.100 0.069 0.000 0.995 512 T CB 1.870 70.738 68.868 0.000 0.000 1.051 512 T HN 0.717 nan 8.240 nan 0.000 0.470 513 K N 0.492 121.009 120.400 0.195 0.000 3.372 513 K HA -0.141 4.177 4.320 -0.002 0.000 0.272 513 K C -0.288 176.361 176.600 0.081 0.000 1.037 513 K CA -0.173 56.165 56.287 0.086 0.000 0.777 513 K CB -1.536 30.988 32.500 0.039 0.000 1.347 513 K HN 0.626 nan 8.250 nan 0.000 0.460 514 L N 1.756 122.969 121.223 -0.017 0.000 2.540 514 L HA -0.010 4.328 4.340 -0.002 0.000 0.276 514 L C 0.732 177.536 176.870 -0.110 0.000 1.212 514 L CA 0.769 55.461 54.840 -0.247 0.000 0.893 514 L CB 0.141 41.728 42.059 -0.787 0.000 1.138 514 L HN 0.376 nan 8.230 nan 0.000 0.491 515 R N 2.991 123.463 120.500 -0.048 0.000 3.405 515 R HA -0.279 4.059 4.340 -0.002 0.000 0.258 515 R C 1.191 177.534 176.300 0.071 0.000 1.030 515 R CA 0.749 56.875 56.100 0.043 0.000 0.691 515 R CB -2.422 27.936 30.300 0.096 0.000 1.093 515 R HN 0.900 nan 8.270 nan 0.000 0.448 516 A N 0.790 123.641 122.820 0.051 0.000 1.859 516 A HA -0.272 4.047 4.320 -0.002 0.000 0.217 516 A C 2.137 179.773 177.584 0.087 0.000 1.198 516 A CA 1.790 53.862 52.037 0.060 0.000 0.629 516 A CB -0.284 18.742 19.000 0.043 0.000 0.830 516 A HN 0.587 nan 8.150 nan 0.000 0.446 517 Q N -1.233 118.617 119.800 0.083 0.000 2.050 517 Q HA -0.267 4.071 4.340 -0.002 0.000 0.202 517 Q C 2.397 178.506 176.000 0.180 0.000 0.980 517 Q CA 1.925 57.803 55.803 0.125 0.000 0.840 517 Q CB -0.213 28.573 28.738 0.079 0.000 0.898 517 Q HN 0.780 nan 8.270 nan 0.000 0.424 518 Q N -0.319 119.589 119.800 0.180 0.000 2.061 518 Q HA -0.164 4.175 4.340 -0.002 0.000 0.204 518 Q C 2.173 178.342 176.000 0.281 0.000 0.984 518 Q CA 1.729 57.632 55.803 0.167 0.000 0.846 518 Q CB -0.381 28.531 28.738 0.290 0.000 0.902 518 Q HN 0.378 nan 8.270 nan 0.000 0.421 519 c N 0.089 118.859 118.600 0.282 0.000 2.446 519 c HA -0.007 4.562 4.570 -0.002 0.000 0.279 519 c C 2.385 176.613 174.090 0.229 0.000 1.366 519 c CA 0.211 56.724 56.329 0.305 0.000 1.763 519 c CB -0.745 41.887 42.510 0.204 0.000 1.929 519 c HN 0.450 nan 8.230 nan 0.000 0.509 520 R N 0.113 120.711 120.500 0.163 0.000 2.081 520 R HA -0.144 4.194 4.340 -0.002 0.000 0.235 520 R C 2.079 178.453 176.300 0.123 0.000 1.131 520 R CA 1.704 57.885 56.100 0.134 0.000 0.960 520 R CB -0.616 29.752 30.300 0.114 0.000 0.856 520 R HN 0.589 nan 8.270 nan 0.000 0.436 521 F N 0.193 120.073 119.950 -0.117 0.000 2.046 521 F HA -0.247 4.279 4.527 -0.003 0.000 0.297 521 F C 1.735 177.487 175.800 -0.080 0.000 1.123 521 F CA 1.579 59.406 58.000 -0.288 0.000 1.199 521 F CB -0.391 38.014 39.000 -0.993 0.000 0.972 521 F HN -0.002 nan 8.300 nan 0.000 0.474 522 W N 0.119 121.485 121.300 0.111 0.000 2.381 522 W HA -0.114 4.545 4.660 -0.003 0.000 0.301 522 W C 2.562 179.166 176.519 0.142 0.000 1.205 522 W CA 1.519 58.930 57.345 0.110 0.000 1.285 522 W CB -0.872 28.751 29.460 0.271 0.000 1.133 522 W HN -0.137 nan 8.180 nan 0.000 0.521 523 T N -1.201 113.556 114.554 0.338 0.000 2.942 523 T HA -0.070 4.279 4.350 -0.002 0.000 0.265 523 T C 1.646 176.440 174.700 0.156 0.000 1.062 523 T CA 1.622 63.860 62.100 0.231 0.000 1.139 523 T CB -0.153 68.825 68.868 0.183 0.000 0.883 523 T HN -0.016 nan 8.240 nan 0.000 0.468 524 S N -0.087 115.689 115.700 0.127 0.000 2.599 524 S HA 0.295 4.764 4.470 -0.002 0.000 0.236 524 S C 1.348 175.991 174.600 0.071 0.000 1.077 524 S CA -0.415 57.841 58.200 0.094 0.000 0.906 524 S CB -0.088 63.173 63.200 0.102 0.000 0.804 524 S HN 0.456 nan 8.310 nan 0.000 0.497 525 F N 1.542 121.419 119.950 -0.120 0.000 2.188 525 F HA 0.258 4.783 4.527 -0.003 0.000 0.289 525 F C 1.762 177.431 175.800 -0.219 0.000 1.082 525 F CA 0.535 58.427 58.000 -0.180 0.000 1.282 525 F CB -0.338 38.513 39.000 -0.248 0.000 1.060 525 F HN 0.166 nan 8.300 nan 0.000 0.493 526 F N 2.305 121.978 119.950 -0.461 0.000 2.161 526 F HA -0.046 4.480 4.527 -0.003 0.000 0.300 526 F C -1.018 174.637 175.800 -0.243 0.000 1.089 526 F CA 1.226 58.952 58.000 -0.456 0.000 1.282 526 F CB -1.746 37.039 39.000 -0.359 0.000 1.010 526 F HN -0.037 nan 8.300 nan 0.000 0.485 527 P HA -0.163 nan 4.420 nan 0.000 0.223 527 P C 0.828 177.967 177.300 -0.269 0.000 1.144 527 P CA 1.726 64.745 63.100 -0.134 0.000 0.783 527 P CB -0.112 31.589 31.700 0.003 0.000 0.771 528 K N -0.809 119.362 120.400 -0.381 0.000 2.418 528 K HA 0.049 4.368 4.320 -0.002 0.000 0.195 528 K C 1.106 177.480 176.600 -0.377 0.000 1.035 528 K CA 0.234 56.306 56.287 -0.358 0.000 1.003 528 K CB -0.247 32.020 32.500 -0.388 0.000 0.793 528 K HN 0.147 nan 8.250 nan 0.000 0.494 529 V N 0.000 119.611 119.914 -0.504 0.000 2.409 529 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 529 V CA 0.000 62.099 62.300 -0.334 0.000 1.235 529 V CB 0.000 31.608 31.823 -0.358 0.000 1.184 529 V HN 0.000 nan 8.190 nan 0.000 0.556