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 1q95_1_C DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.565 177.584 -0.032 0.000 1.274 1 A CA 0.000 51.932 52.037 -0.175 0.000 0.836 1 A CB 0.000 18.910 19.000 -0.149 0.000 0.831 2 N N 2.744 121.440 118.700 -0.006 0.000 2.344 2 N HA 0.290 5.030 4.740 -0.000 0.000 0.236 2 N C -1.817 173.742 175.510 0.083 0.000 1.279 2 N CA -0.480 52.596 53.050 0.044 0.000 0.882 2 N CB 0.231 38.752 38.487 0.057 0.000 1.110 2 N HN 0.199 nan 8.380 nan 0.000 0.436 3 P HA -0.115 nan 4.420 nan 0.000 0.222 3 P C 0.339 177.680 177.300 0.068 0.000 1.142 3 P CA 1.176 64.312 63.100 0.059 0.000 0.788 3 P CB 0.143 31.870 31.700 0.044 0.000 0.767 4 L N -3.832 117.442 121.223 0.086 0.000 2.857 4 L HA 0.192 4.532 4.340 -0.000 0.000 0.249 4 L C 0.404 177.324 176.870 0.083 0.000 1.172 4 L CA -0.751 54.132 54.840 0.071 0.000 0.980 4 L CB -0.201 41.899 42.059 0.068 0.000 1.299 4 L HN -0.069 nan 8.230 nan 0.000 0.535 5 Y N 2.561 122.858 120.300 -0.004 0.000 2.569 5 Y HA -0.032 4.518 4.550 -0.000 0.000 0.332 5 Y C 1.020 176.900 175.900 -0.033 0.000 1.120 5 Y CA -0.111 57.983 58.100 -0.010 0.000 1.416 5 Y CB 0.216 38.673 38.460 -0.006 0.000 1.210 5 Y HN 0.198 nan 8.280 nan 0.000 0.528 6 Q N 2.115 121.530 119.800 -0.642 0.000 2.481 6 Q HA -0.262 4.078 4.340 -0.000 0.000 0.258 6 Q C -0.584 175.199 176.000 -0.362 0.000 0.961 6 Q CA 0.959 56.431 55.803 -0.551 0.000 1.121 6 Q CB -1.026 27.317 28.738 -0.658 0.000 1.503 6 Q HN 0.645 nan 8.270 nan 0.000 0.544 7 K N 0.960 121.216 120.400 -0.240 0.000 2.118 7 K HA 0.320 4.640 4.320 -0.000 0.000 0.267 7 K C 0.223 176.713 176.600 -0.183 0.000 0.991 7 K CA -0.511 55.651 56.287 -0.208 0.000 0.916 7 K CB 0.646 33.104 32.500 -0.070 0.000 1.041 7 K HN 0.112 nan 8.250 nan 0.000 0.455 8 H N 1.987 121.041 119.070 -0.026 0.000 2.629 8 H HA 0.196 4.752 4.556 -0.000 0.000 0.357 8 H C 0.088 175.419 175.328 0.005 0.000 1.121 8 H CA -0.053 55.985 56.048 -0.017 0.000 1.406 8 H CB 0.790 30.539 29.762 -0.023 0.000 1.456 8 H HN 0.215 nan 8.280 nan 0.000 0.579 9 I N 5.105 125.766 120.570 0.151 0.000 2.555 9 I HA 0.011 4.181 4.170 -0.000 0.000 0.275 9 I C 0.683 176.860 176.117 0.101 0.000 1.082 9 I CA -0.152 61.216 61.300 0.114 0.000 1.167 9 I CB 0.452 38.524 38.000 0.119 0.000 1.312 9 I HN 0.448 nan 8.210 nan 0.000 0.493 10 I N 1.603 122.221 120.570 0.080 0.000 3.136 10 I HA 0.156 4.326 4.170 -0.000 0.000 0.262 10 I C 1.079 177.229 176.117 0.056 0.000 1.132 10 I CA 0.769 62.097 61.300 0.048 0.000 1.450 10 I CB -0.120 37.885 38.000 0.008 0.000 1.315 10 I HN 0.376 nan 8.210 nan 0.000 0.460 11 S N 0.412 116.144 115.700 0.054 0.000 2.548 11 S HA 0.500 4.970 4.470 -0.000 0.000 0.286 11 S C 0.823 175.460 174.600 0.062 0.000 1.098 11 S CA -0.595 57.639 58.200 0.057 0.000 0.930 11 S CB 1.449 64.669 63.200 0.033 0.000 1.070 11 S HN 0.043 nan 8.310 nan 0.000 0.480 12 I N 3.500 124.113 120.570 0.071 0.000 2.493 12 I HA -0.091 4.079 4.170 -0.000 0.000 0.254 12 I C 2.179 178.326 176.117 0.050 0.000 1.160 12 I CA 1.152 62.493 61.300 0.068 0.000 1.445 12 I CB -1.311 36.734 38.000 0.076 0.000 1.086 12 I HN 0.779 nan 8.210 nan 0.000 0.433 13 N N 0.788 119.515 118.700 0.045 0.000 2.430 13 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 13 N C 0.607 176.129 175.510 0.019 0.000 1.032 13 N CA 0.800 53.867 53.050 0.030 0.000 0.893 13 N CB 0.215 38.716 38.487 0.023 0.000 0.957 13 N HN 0.322 nan 8.380 nan 0.000 0.442 14 D N 0.000 120.415 120.400 0.025 0.000 2.369 14 D HA 0.129 4.769 4.640 -0.000 0.000 0.211 14 D C -0.050 176.265 176.300 0.025 0.000 1.077 14 D CA 0.173 54.185 54.000 0.021 0.000 0.842 14 D CB 0.774 41.589 40.800 0.025 0.000 0.947 14 D HN 0.256 nan 8.370 nan 0.000 0.509 15 L N 0.910 122.150 121.223 0.029 0.000 2.331 15 L HA 0.290 4.630 4.340 -0.000 0.000 0.275 15 L C 0.832 177.708 176.870 0.010 0.000 1.022 15 L CA -0.646 54.212 54.840 0.029 0.000 0.812 15 L CB 1.835 43.922 42.059 0.047 0.000 1.257 15 L HN -0.132 nan 8.230 nan 0.000 0.435 16 S N 1.250 116.952 115.700 0.003 0.000 2.693 16 S HA 0.327 4.797 4.470 -0.000 0.000 0.276 16 S C 0.796 175.369 174.600 -0.045 0.000 1.192 16 S CA -0.662 57.524 58.200 -0.024 0.000 0.994 16 S CB 1.708 64.897 63.200 -0.019 0.000 1.012 16 S HN 0.686 nan 8.310 nan 0.000 0.550 17 R N 0.609 121.046 120.500 -0.106 0.000 2.105 17 R HA -0.123 4.217 4.340 -0.000 0.000 0.239 17 R C 1.309 177.573 176.300 -0.061 0.000 1.135 17 R CA 2.271 58.261 56.100 -0.184 0.000 0.967 17 R CB -0.791 29.336 30.300 -0.288 0.000 0.861 17 R HN 0.792 nan 8.270 nan 0.000 0.442 18 D N 0.491 120.874 120.400 -0.029 0.000 2.117 18 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 18 D C 1.181 177.504 176.300 0.038 0.000 0.987 18 D CA 1.415 55.422 54.000 0.012 0.000 0.829 18 D CB -0.252 40.552 40.800 0.008 0.000 0.961 18 D HN 0.359 nan 8.370 nan 0.000 0.460 19 D N 0.969 121.391 120.400 0.036 0.000 2.097 19 D HA -0.101 4.539 4.640 -0.000 0.000 0.195 19 D C 2.502 178.850 176.300 0.080 0.000 0.989 19 D CA 0.430 54.462 54.000 0.054 0.000 0.827 19 D CB -0.379 40.449 40.800 0.048 0.000 0.966 19 D HN 0.247 nan 8.370 nan 0.000 0.456 20 L N 0.727 122.006 121.223 0.093 0.000 2.012 20 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 20 L C 2.101 179.071 176.870 0.167 0.000 1.073 20 L CA 1.245 56.173 54.840 0.146 0.000 0.748 20 L CB -0.625 41.556 42.059 0.203 0.000 0.891 20 L HN 0.042 nan 8.230 nan 0.000 0.431 21 N N -0.151 118.648 118.700 0.164 0.000 2.166 21 N HA -0.218 4.522 4.740 -0.000 0.000 0.186 21 N C 1.786 177.369 175.510 0.121 0.000 1.019 21 N CA 0.737 53.882 53.050 0.158 0.000 0.856 21 N CB -0.086 38.483 38.487 0.138 0.000 0.993 21 N HN 0.136 nan 8.380 nan 0.000 0.426 22 L N 0.934 122.216 121.223 0.098 0.000 2.046 22 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 22 L C 1.919 178.844 176.870 0.091 0.000 1.077 22 L CA 1.340 56.230 54.840 0.083 0.000 0.747 22 L CB -0.426 41.675 42.059 0.069 0.000 0.896 22 L HN -0.034 nan 8.230 nan 0.000 0.432 23 V N -0.329 119.645 119.914 0.100 0.000 2.358 23 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 23 V C 2.526 178.690 176.094 0.118 0.000 1.047 23 V CA 1.924 64.282 62.300 0.097 0.000 1.035 23 V CB -0.522 31.358 31.823 0.095 0.000 0.658 23 V HN 0.428 nan 8.190 nan 0.000 0.452 24 L N 0.033 121.354 121.223 0.163 0.000 2.093 24 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 24 L C 2.767 179.766 176.870 0.215 0.000 1.085 24 L CA 1.499 56.485 54.840 0.244 0.000 0.755 24 L CB -0.965 41.241 42.059 0.244 0.000 0.904 24 L HN 0.360 nan 8.230 nan 0.000 0.435 25 A N 0.102 123.009 122.820 0.145 0.000 1.877 25 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 25 A C 2.389 180.034 177.584 0.103 0.000 1.186 25 A CA 2.403 54.508 52.037 0.113 0.000 0.620 25 A CB -0.946 18.105 19.000 0.085 0.000 0.822 25 A HN 0.376 nan 8.150 nan 0.000 0.443 26 T N 0.352 114.960 114.554 0.091 0.000 2.746 26 T HA -0.014 4.336 4.350 -0.000 0.000 0.267 26 T C 2.230 176.972 174.700 0.070 0.000 1.039 26 T CA 1.563 63.707 62.100 0.072 0.000 1.142 26 T CB -0.510 68.396 68.868 0.064 0.000 0.866 26 T HN 0.611 nan 8.240 nan 0.000 0.444 27 A N 1.702 124.563 122.820 0.069 0.000 1.892 27 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 27 A C 2.677 180.296 177.584 0.057 0.000 1.188 27 A CA 2.110 54.147 52.037 -0.000 0.000 0.631 27 A CB -1.267 17.630 19.000 -0.171 0.000 0.822 27 A HN 0.523 nan 8.150 nan 0.000 0.447 28 A N -0.401 122.533 122.820 0.189 0.000 1.908 28 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 28 A C 2.133 179.755 177.584 0.064 0.000 1.181 28 A CA 1.944 54.084 52.037 0.172 0.000 0.627 28 A CB -0.463 18.639 19.000 0.170 0.000 0.818 28 A HN 0.580 nan 8.150 nan 0.000 0.445 29 K N -0.421 120.016 120.400 0.062 0.000 2.002 29 K HA -0.028 4.292 4.320 -0.000 0.000 0.209 29 K C 1.925 178.549 176.600 0.040 0.000 1.048 29 K CA 1.420 57.733 56.287 0.043 0.000 0.930 29 K CB -0.447 32.080 32.500 0.044 0.000 0.714 29 K HN 0.438 nan 8.250 nan 0.000 0.438 30 L N 1.334 122.590 121.223 0.054 0.000 2.079 30 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 30 L C 2.654 179.577 176.870 0.088 0.000 1.081 30 L CA 1.371 56.255 54.840 0.073 0.000 0.752 30 L CB -0.388 41.724 42.059 0.089 0.000 0.896 30 L HN 0.235 nan 8.230 nan 0.000 0.433 31 K N 0.110 120.536 120.400 0.043 0.000 2.057 31 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 31 K C 2.074 178.643 176.600 -0.051 0.000 1.049 31 K CA 1.393 57.625 56.287 -0.092 0.000 0.931 31 K CB -0.041 32.131 32.500 -0.546 0.000 0.714 31 K HN 0.291 nan 8.250 nan 0.000 0.440 32 A N 0.535 123.338 122.820 -0.028 0.000 1.930 32 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 32 A C 0.120 177.714 177.584 0.015 0.000 1.176 32 A CA 1.081 53.113 52.037 -0.009 0.000 0.632 32 A CB -0.050 18.948 19.000 -0.004 0.000 0.819 32 A HN 0.379 nan 8.150 nan 0.000 0.445 33 N N -0.129 118.588 118.700 0.028 0.000 2.648 33 N HA 0.410 5.150 4.740 -0.000 0.000 0.261 33 N C -3.192 172.344 175.510 0.044 0.000 1.138 33 N CA -1.000 52.070 53.050 0.033 0.000 0.804 33 N CB 1.509 40.011 38.487 0.026 0.000 1.237 33 N HN 0.054 nan 8.380 nan 0.000 0.532 34 P HA 0.065 nan 4.420 nan 0.000 0.269 34 P C -0.745 176.581 177.300 0.044 0.000 1.215 34 P CA 0.006 63.143 63.100 0.062 0.000 0.780 34 P CB 0.619 32.360 31.700 0.068 0.000 0.898 35 Q N 2.185 122.011 119.800 0.042 0.000 3.244 35 Q HA 0.181 4.521 4.340 -0.000 0.000 0.249 35 Q C -2.048 173.969 176.000 0.027 0.000 0.951 35 Q CA -1.384 54.437 55.803 0.030 0.000 0.740 35 Q CB 1.147 29.901 28.738 0.028 0.000 1.334 35 Q HN 0.315 nan 8.270 nan 0.000 0.448 36 P HA -0.176 nan 4.420 nan 0.000 0.226 36 P C 0.420 177.729 177.300 0.015 0.000 1.146 36 P CA 1.246 64.362 63.100 0.026 0.000 0.773 36 P CB 0.403 32.118 31.700 0.025 0.000 0.772 37 E N -2.003 118.198 120.200 0.001 0.000 2.583 37 E HA 0.113 4.463 4.350 -0.000 0.000 0.213 37 E C 1.366 177.948 176.600 -0.031 0.000 0.989 37 E CA -0.302 56.083 56.400 -0.025 0.000 0.991 37 E CB -0.357 29.321 29.700 -0.038 0.000 1.040 37 E HN 0.168 nan 8.360 nan 0.000 0.481 38 L N 0.365 121.585 121.223 -0.005 0.000 2.081 38 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 38 L C 1.292 178.163 176.870 0.002 0.000 1.080 38 L CA 1.793 56.634 54.840 0.003 0.000 0.754 38 L CB -0.035 42.036 42.059 0.021 0.000 0.893 38 L HN 0.087 nan 8.230 nan 0.000 0.433 39 L N -0.934 120.291 121.223 0.002 0.000 3.141 39 L HA 0.142 4.482 4.340 -0.000 0.000 0.267 39 L C 1.658 178.522 176.870 -0.010 0.000 1.281 39 L CA -0.201 54.645 54.840 0.011 0.000 1.037 39 L CB -0.127 41.949 42.059 0.029 0.000 1.407 39 L HN 0.173 nan 8.230 nan 0.000 0.566 40 K N 0.690 121.043 120.400 -0.079 0.000 2.097 40 K HA -0.233 4.087 4.320 -0.000 0.000 0.214 40 K C 0.611 177.134 176.600 -0.129 0.000 1.052 40 K CA 1.892 58.071 56.287 -0.181 0.000 0.932 40 K CB -0.057 32.208 32.500 -0.393 0.000 0.716 40 K HN 0.547 nan 8.250 nan 0.000 0.455 41 H N -0.476 118.616 119.070 0.037 0.000 2.490 41 H HA 0.213 4.769 4.556 -0.000 0.000 0.285 41 H C -0.728 174.622 175.328 0.035 0.000 1.127 41 H CA -0.823 55.246 56.048 0.035 0.000 0.993 41 H CB 0.610 30.392 29.762 0.033 0.000 1.653 41 H HN -0.091 nan 8.280 nan 0.000 0.557 42 K N 1.502 121.980 120.400 0.130 0.000 2.156 42 K HA 0.466 4.786 4.320 -0.000 0.000 0.254 42 K C -0.600 176.040 176.600 0.067 0.000 0.950 42 K CA -0.874 55.465 56.287 0.087 0.000 0.849 42 K CB 3.136 35.673 32.500 0.061 0.000 1.100 42 K HN -0.052 nan 8.250 nan 0.000 0.434 43 V N 3.967 123.914 119.914 0.055 0.000 2.444 43 V HA 0.474 4.594 4.120 -0.000 0.000 0.294 43 V C -0.179 175.932 176.094 0.028 0.000 1.022 43 V CA -0.806 61.520 62.300 0.043 0.000 0.850 43 V CB 1.456 33.311 31.823 0.053 0.000 0.992 43 V HN 0.581 nan 8.190 nan 0.000 0.426 44 I N 3.727 124.297 120.570 0.001 0.000 2.433 44 I HA 0.696 4.866 4.170 -0.000 0.000 0.292 44 I C 0.476 176.571 176.117 -0.037 0.000 1.001 44 I CA -0.679 60.606 61.300 -0.025 0.000 1.119 44 I CB 1.972 39.941 38.000 -0.053 0.000 1.289 44 I HN 0.666 nan 8.210 nan 0.000 0.438 45 A N 4.146 126.941 122.820 -0.041 0.000 2.320 45 A HA 0.447 4.767 4.320 -0.000 0.000 0.287 45 A C 0.113 177.616 177.584 -0.134 0.000 1.181 45 A CA -0.202 51.799 52.037 -0.060 0.000 0.831 45 A CB 0.656 19.641 19.000 -0.025 0.000 1.102 45 A HN 0.630 nan 8.150 nan 0.000 0.513 46 S N 2.178 117.790 115.700 -0.146 0.000 2.505 46 S HA 0.361 4.831 4.470 -0.000 0.000 0.280 46 S C -0.695 173.762 174.600 -0.238 0.000 1.197 46 S CA -0.513 57.625 58.200 -0.103 0.000 1.138 46 S CB -0.606 62.599 63.200 0.008 0.000 1.010 46 S HN 0.709 nan 8.310 nan 0.000 0.480 47 C N 6.070 125.100 119.300 -0.450 0.000 2.176 47 C HA 0.507 4.967 4.460 -0.000 0.000 0.329 47 C C -0.452 174.086 174.990 -0.753 0.000 1.113 47 C CA -0.823 57.636 59.018 -0.931 0.000 1.562 47 C CB -1.975 25.343 27.740 -0.703 0.000 2.040 47 C HN 0.768 nan 8.230 nan 0.000 0.460 48 F N 2.691 122.252 119.950 -0.649 0.000 2.361 48 F HA 0.405 4.932 4.527 0.000 0.000 0.364 48 F C 0.516 176.218 175.800 -0.164 0.000 1.117 48 F CA -0.927 56.939 58.000 -0.224 0.000 1.071 48 F CB 0.493 39.423 39.000 -0.117 0.000 1.188 48 F HN 0.519 nan 8.300 nan 0.000 0.464 49 F N 0.626 120.644 119.950 0.113 0.000 2.693 49 F HA 0.233 4.760 4.527 0.000 0.000 0.303 49 F C 0.735 176.534 175.800 -0.001 0.000 1.097 49 F CA -0.100 57.944 58.000 0.073 0.000 1.330 49 F CB -0.000 38.921 39.000 -0.131 0.000 1.067 49 F HN 0.389 nan 8.300 nan 0.000 0.565 50 E N -0.095 120.238 120.200 0.222 0.000 2.449 50 E HA 0.697 5.047 4.350 -0.000 0.000 0.278 50 E C -0.961 175.754 176.600 0.192 0.000 0.992 50 E CA -1.095 55.396 56.400 0.151 0.000 0.807 50 E CB 1.953 31.714 29.700 0.102 0.000 1.350 50 E HN -0.049 nan 8.360 nan 0.000 0.462 51 A N 1.089 123.985 122.820 0.126 0.000 2.406 51 A HA 0.526 4.846 4.320 -0.000 0.000 0.243 51 A C -0.229 177.431 177.584 0.126 0.000 1.082 51 A CA 0.538 52.637 52.037 0.102 0.000 0.786 51 A CB 0.707 19.744 19.000 0.061 0.000 1.029 51 A HN 0.385 nan 8.150 nan 0.000 0.495 52 S N -0.642 115.092 115.700 0.056 0.000 2.606 52 S HA 0.510 4.980 4.470 -0.000 0.000 0.290 52 S C 0.101 174.668 174.600 -0.055 0.000 1.103 52 S CA 0.154 58.374 58.200 0.032 0.000 0.870 52 S CB 0.738 63.977 63.200 0.064 0.000 1.077 52 S HN 0.873 nan 8.310 nan 0.000 0.448 53 T N 3.613 118.160 114.554 -0.012 0.000 3.280 53 T HA 0.216 4.566 4.350 -0.000 0.000 0.256 53 T C 1.699 176.392 174.700 -0.010 0.000 0.995 53 T CA 0.031 62.116 62.100 -0.025 0.000 1.144 53 T CB -0.216 68.657 68.868 0.010 0.000 1.140 53 T HN 0.518 nan 8.240 nan 0.000 0.423 54 R N 1.260 121.785 120.500 0.041 0.000 2.062 54 R HA 0.027 4.367 4.340 -0.000 0.000 0.231 54 R C 2.642 178.983 176.300 0.068 0.000 1.136 54 R CA 1.907 58.041 56.100 0.057 0.000 0.948 54 R CB -0.750 29.604 30.300 0.089 0.000 0.845 54 R HN 0.245 nan 8.270 nan 0.000 0.430 55 T N 0.452 115.089 114.554 0.138 0.000 2.674 55 T HA -0.179 4.171 4.350 -0.000 0.000 0.265 55 T C 1.802 176.659 174.700 0.262 0.000 1.039 55 T CA 1.484 63.736 62.100 0.254 0.000 1.150 55 T CB -0.200 68.935 68.868 0.446 0.000 0.864 55 T HN 0.246 nan 8.240 nan 0.000 0.427 56 R N 0.438 120.914 120.500 -0.041 0.000 2.092 56 R HA 0.062 4.402 4.340 -0.000 0.000 0.231 56 R C 2.336 178.569 176.300 -0.113 0.000 1.119 56 R CA 0.959 56.833 56.100 -0.377 0.000 0.970 56 R CB -0.288 29.246 30.300 -1.275 0.000 0.864 56 R HN 0.368 nan 8.270 nan 0.000 0.440 57 L N 0.220 121.396 121.223 -0.078 0.000 2.131 57 L HA -0.073 4.267 4.340 -0.000 0.000 0.206 57 L C 2.535 179.412 176.870 0.011 0.000 1.087 57 L CA 1.318 56.140 54.840 -0.030 0.000 0.767 57 L CB -0.309 41.728 42.059 -0.036 0.000 0.917 57 L HN 0.337 nan 8.230 nan 0.000 0.441 58 S N -0.811 114.895 115.700 0.010 0.000 2.436 58 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 58 S C 1.892 176.485 174.600 -0.013 0.000 1.014 58 S CA 0.428 58.605 58.200 -0.038 0.000 0.950 58 S CB -0.432 62.713 63.200 -0.091 0.000 0.784 58 S HN 0.211 nan 8.310 nan 0.000 0.504 59 F N 2.400 122.346 119.950 -0.006 0.000 2.128 59 F HA 0.189 4.716 4.527 -0.000 0.000 0.295 59 F C 2.558 178.336 175.800 -0.037 0.000 1.100 59 F CA 1.138 59.143 58.000 0.008 0.000 1.260 59 F CB -0.555 38.499 39.000 0.089 0.000 1.009 59 F HN 0.262 nan 8.300 nan 0.000 0.476 60 E N -1.141 119.166 120.200 0.177 0.000 2.150 60 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 60 E C 2.061 178.665 176.600 0.006 0.000 0.985 60 E CA 1.619 58.028 56.400 0.015 0.000 0.814 60 E CB -0.224 29.492 29.700 0.027 0.000 0.752 60 E HN 0.302 nan 8.360 nan 0.000 0.466 61 T N 0.410 115.012 114.554 0.080 0.000 2.737 61 T HA -0.115 4.235 4.350 -0.000 0.000 0.265 61 T C 2.123 176.848 174.700 0.041 0.000 1.038 61 T CA 1.266 63.423 62.100 0.096 0.000 1.144 61 T CB -0.165 68.718 68.868 0.026 0.000 0.866 61 T HN 0.050 nan 8.240 nan 0.000 0.434 62 S N 1.394 117.093 115.700 -0.002 0.000 2.370 62 S HA -0.093 4.377 4.470 -0.000 0.000 0.226 62 S C 2.119 176.723 174.600 0.008 0.000 1.033 62 S CA 1.268 59.457 58.200 -0.019 0.000 1.011 62 S CB -0.419 62.757 63.200 -0.040 0.000 0.852 62 S HN 0.423 nan 8.310 nan 0.000 0.457 63 M N 0.570 120.163 119.600 -0.013 0.000 2.080 63 M HA -0.147 4.333 4.480 -0.000 0.000 0.260 63 M C 2.126 178.365 176.300 -0.102 0.000 1.068 63 M CA 1.446 56.695 55.300 -0.084 0.000 1.109 63 M CB -0.665 31.821 32.600 -0.190 0.000 1.342 63 M HN 0.343 nan 8.290 nan 0.000 0.405 64 H N -0.125 118.964 119.070 0.032 0.000 2.389 64 H HA 0.015 4.571 4.556 0.000 0.000 0.299 64 H C 2.182 177.518 175.328 0.013 0.000 1.081 64 H CA 1.067 57.126 56.048 0.020 0.000 1.345 64 H CB -0.300 29.468 29.762 0.011 0.000 1.393 64 H HN 0.253 nan 8.280 nan 0.000 0.520 65 R N 0.755 121.324 120.500 0.115 0.000 2.193 65 R HA -0.019 4.321 4.340 -0.000 0.000 0.229 65 R C 2.001 178.332 176.300 0.052 0.000 1.110 65 R CA 0.411 56.550 56.100 0.065 0.000 0.988 65 R CB -0.389 29.927 30.300 0.028 0.000 0.871 65 R HN 0.355 nan 8.270 nan 0.000 0.458 66 L N -0.746 120.504 121.223 0.046 0.000 2.607 66 L HA 0.216 4.556 4.340 -0.000 0.000 0.228 66 L C 0.994 177.884 176.870 0.033 0.000 1.123 66 L CA 0.398 55.259 54.840 0.035 0.000 0.890 66 L CB 0.174 42.252 42.059 0.032 0.000 1.103 66 L HN 0.317 nan 8.230 nan 0.000 0.468 67 G N 0.452 109.284 108.800 0.054 0.000 2.159 67 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.256 67 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.256 67 G C 0.390 175.326 174.900 0.060 0.000 0.977 67 G CA 0.141 45.275 45.100 0.057 0.000 0.652 67 G HN 0.488 nan 8.290 nan 0.000 0.531 68 A N -0.292 122.553 122.820 0.042 0.000 2.287 68 A HA 0.849 5.169 4.320 -0.000 0.000 0.273 68 A C 0.743 178.347 177.584 0.032 0.000 1.091 68 A CA 0.759 52.814 52.037 0.029 0.000 0.817 68 A CB 0.834 19.833 19.000 -0.001 0.000 1.069 68 A HN 0.925 nan 8.150 nan 0.000 0.492 69 S N -1.259 114.466 115.700 0.042 0.000 2.690 69 S HA 0.652 5.122 4.470 -0.000 0.000 0.291 69 S C -0.505 174.093 174.600 -0.002 0.000 1.138 69 S CA -0.474 57.765 58.200 0.066 0.000 1.013 69 S CB 1.428 64.677 63.200 0.082 0.000 1.053 69 S HN 0.655 nan 8.310 nan 0.000 0.539 70 V N 1.824 121.755 119.914 0.029 0.000 2.789 70 V HA 0.806 4.926 4.120 -0.000 0.000 0.311 70 V C -0.534 175.577 176.094 0.029 0.000 1.073 70 V CA -0.773 61.522 62.300 -0.008 0.000 0.921 70 V CB 1.559 33.349 31.823 -0.056 0.000 1.009 70 V HN 0.784 nan 8.190 nan 0.000 0.426 71 V N 0.271 120.193 119.914 0.013 0.000 3.114 71 V HA 1.152 5.272 4.120 -0.000 0.000 0.308 71 V C -0.072 176.023 176.094 0.001 0.000 1.168 71 V CA 0.263 62.580 62.300 0.028 0.000 1.015 71 V CB 1.496 33.346 31.823 0.044 0.000 1.050 71 V HN 1.775 nan 8.190 nan 0.000 0.433 72 G N 1.485 110.300 108.800 0.025 0.000 2.373 72 G HA2 0.561 4.521 3.960 -0.000 0.000 0.250 72 G HA3 0.561 4.521 3.960 -0.000 0.000 0.250 72 G C -1.497 173.439 174.900 0.060 0.000 1.304 72 G CA 0.027 45.082 45.100 -0.076 0.000 0.948 72 G HN 2.279 nan 8.290 nan 0.000 0.474 73 F N -1.540 118.391 119.950 -0.033 0.000 2.665 73 F HA 0.708 5.235 4.527 -0.000 0.000 0.308 73 F C 0.561 176.341 175.800 -0.033 0.000 1.112 73 F CA -0.266 57.698 58.000 -0.060 0.000 0.972 73 F CB 1.564 40.494 39.000 -0.117 0.000 1.295 73 F HN 0.781 nan 8.300 nan 0.000 0.440 74 S N -1.179 114.606 115.700 0.142 0.000 2.540 74 S HA 0.309 4.779 4.470 -0.000 0.000 0.218 74 S C -0.572 174.110 174.600 0.137 0.000 0.977 74 S CA 0.270 58.520 58.200 0.083 0.000 0.918 74 S CB -0.258 62.920 63.200 -0.037 0.000 0.806 74 S HN 0.762 nan 8.310 nan 0.000 0.496 75 D N 0.958 121.466 120.400 0.180 0.000 2.970 75 D HA 0.340 4.980 4.640 -0.000 0.000 0.230 75 D C 0.158 176.493 176.300 0.059 0.000 1.276 75 D CA -0.334 53.733 54.000 0.111 0.000 0.910 75 D CB 1.903 42.735 40.800 0.054 0.000 1.590 75 D HN 0.001 nan 8.370 nan 0.000 0.551 76 S N 1.913 117.631 115.700 0.029 0.000 2.803 76 S HA 0.302 4.772 4.470 -0.000 0.000 0.228 76 S C 1.232 175.785 174.600 -0.078 0.000 0.953 76 S CA 0.181 58.333 58.200 -0.080 0.000 0.983 76 S CB 0.279 63.578 63.200 0.165 0.000 0.784 76 S HN 0.467 nan 8.310 nan 0.000 0.498 77 A N 1.881 124.664 122.820 -0.063 0.000 2.169 77 A HA 0.253 4.573 4.320 -0.000 0.000 0.210 77 A C 1.863 179.403 177.584 -0.073 0.000 1.168 77 A CA -0.000 52.007 52.037 -0.049 0.000 0.813 77 A CB -0.061 18.927 19.000 -0.021 0.000 0.861 77 A HN 0.558 nan 8.150 nan 0.000 0.481 78 N N 0.268 118.901 118.700 -0.110 0.000 2.322 78 N HA -0.000 4.740 4.740 -0.000 0.000 0.181 78 N C 0.734 176.143 175.510 -0.169 0.000 1.088 78 N CA 0.983 53.968 53.050 -0.108 0.000 0.885 78 N CB 0.063 38.503 38.487 -0.078 0.000 1.013 78 N HN 0.575 nan 8.380 nan 0.000 0.472 79 T N -1.440 112.939 114.554 -0.292 0.000 2.828 79 T HA 0.211 4.561 4.350 -0.000 0.000 0.290 79 T C 1.237 175.823 174.700 -0.189 0.000 1.019 79 T CA -0.375 61.507 62.100 -0.364 0.000 1.031 79 T CB 1.308 69.739 68.868 -0.728 0.000 1.001 79 T HN -0.168 nan 8.240 nan 0.000 0.531 80 S N 0.417 116.033 115.700 -0.140 0.000 2.607 80 S HA 0.044 4.514 4.470 -0.000 0.000 0.224 80 S C 1.591 176.159 174.600 -0.053 0.000 0.969 80 S CA -0.050 58.106 58.200 -0.073 0.000 0.927 80 S CB -0.621 62.553 63.200 -0.043 0.000 0.772 80 S HN 0.645 nan 8.310 nan 0.000 0.533 81 L N 0.718 121.906 121.223 -0.059 0.000 2.270 81 L HA 0.160 4.500 4.340 -0.000 0.000 0.210 81 L C 1.910 178.780 176.870 -0.001 0.000 1.104 81 L CA 1.031 55.871 54.840 -0.001 0.000 0.804 81 L CB -0.306 41.806 42.059 0.089 0.000 0.937 81 L HN 0.374 nan 8.230 nan 0.000 0.450 82 G N -1.464 107.321 108.800 -0.026 0.000 2.727 82 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.203 82 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.203 82 G C 1.297 176.181 174.900 -0.026 0.000 1.117 82 G CA -0.220 44.870 45.100 -0.017 0.000 0.817 82 G HN -0.023 nan 8.290 nan 0.000 0.553 83 K N 0.506 120.882 120.400 -0.040 0.000 2.487 83 K HA 0.178 4.498 4.320 -0.000 0.000 0.192 83 K C 0.654 177.237 176.600 -0.028 0.000 1.027 83 K CA 0.368 56.634 56.287 -0.034 0.000 1.054 83 K CB 0.304 32.779 32.500 -0.042 0.000 0.824 83 K HN 0.294 nan 8.250 nan 0.000 0.510 84 K N -0.822 119.562 120.400 -0.028 0.000 2.625 84 K HA 0.092 4.412 4.320 -0.000 0.000 0.190 84 K C -0.133 176.455 176.600 -0.020 0.000 1.174 84 K CA 0.096 56.370 56.287 -0.023 0.000 1.103 84 K CB 1.470 33.955 32.500 -0.024 0.000 0.900 84 K HN 0.121 nan 8.250 nan 0.000 0.540 85 G N 3.048 111.837 108.800 -0.018 0.000 2.269 85 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.237 85 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.237 85 G C -0.544 174.344 174.900 -0.020 0.000 0.761 85 G CA 0.610 45.701 45.100 -0.016 0.000 1.141 85 G HN 0.429 nan 8.290 nan 0.000 0.319 86 E N 1.293 121.482 120.200 -0.018 0.000 2.248 86 E HA 0.628 4.978 4.350 -0.000 0.000 0.267 86 E C 0.930 177.509 176.600 -0.035 0.000 0.877 86 E CA -0.326 56.058 56.400 -0.027 0.000 0.759 86 E CB 1.205 30.892 29.700 -0.021 0.000 1.182 86 E HN 0.575 nan 8.360 nan 0.000 0.418 87 T N 1.440 115.953 114.554 -0.068 0.000 2.856 87 T HA -0.000 4.350 4.350 -0.000 0.000 0.306 87 T C 1.168 175.792 174.700 -0.126 0.000 1.062 87 T CA -0.587 61.449 62.100 -0.107 0.000 1.083 87 T CB 0.765 69.539 68.868 -0.156 0.000 0.984 87 T HN 0.498 nan 8.240 nan 0.000 0.542 88 L N 2.411 123.535 121.223 -0.166 0.000 2.046 88 L HA 0.129 4.469 4.340 -0.000 0.000 0.208 88 L C 2.799 179.513 176.870 -0.260 0.000 1.077 88 L CA 2.313 57.039 54.840 -0.189 0.000 0.747 88 L CB -1.652 40.238 42.059 -0.281 0.000 0.896 88 L HN 0.961 nan 8.230 nan 0.000 0.432 89 A N -0.648 121.891 122.820 -0.468 0.000 1.892 89 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 89 A C 2.049 179.314 177.584 -0.532 0.000 1.188 89 A CA 2.182 53.666 52.037 -0.921 0.000 0.631 89 A CB -0.986 17.031 19.000 -1.639 0.000 0.822 89 A HN 0.546 nan 8.150 nan 0.000 0.447 90 D N -0.923 119.280 120.400 -0.329 0.000 2.144 90 D HA -0.080 4.560 4.640 -0.000 0.000 0.199 90 D C 2.056 178.300 176.300 -0.094 0.000 0.984 90 D CA 1.748 55.645 54.000 -0.171 0.000 0.834 90 D CB -0.576 40.155 40.800 -0.115 0.000 0.955 90 D HN 0.432 nan 8.370 nan 0.000 0.465 91 T N 1.209 115.728 114.554 -0.058 0.000 2.708 91 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 91 T C 1.918 176.642 174.700 0.039 0.000 1.037 91 T CA 0.457 62.582 62.100 0.040 0.000 1.146 91 T CB 0.039 69.000 68.868 0.156 0.000 0.865 91 T HN 0.085 nan 8.240 nan 0.000 0.435 92 I N 1.560 122.133 120.570 0.005 0.000 2.394 92 I HA -0.050 4.120 4.170 -0.000 0.000 0.251 92 I C 2.487 178.604 176.117 -0.001 0.000 1.136 92 I CA 1.011 62.325 61.300 0.024 0.000 1.425 92 I CB -1.346 36.678 38.000 0.039 0.000 1.079 92 I HN 0.169 nan 8.210 nan 0.000 0.425 93 S N 0.854 116.541 115.700 -0.023 0.000 2.402 93 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 93 S C 2.102 176.642 174.600 -0.099 0.000 1.021 93 S CA 1.430 59.621 58.200 -0.015 0.000 0.974 93 S CB -0.162 63.036 63.200 -0.004 0.000 0.800 93 S HN 0.475 nan 8.310 nan 0.000 0.484 94 V N -0.427 119.398 119.914 -0.149 0.000 2.500 94 V HA 0.166 4.286 4.120 -0.000 0.000 0.243 94 V C 1.887 177.573 176.094 -0.679 0.000 1.039 94 V CA 0.689 62.800 62.300 -0.316 0.000 1.053 94 V CB -0.844 30.875 31.823 -0.172 0.000 0.695 94 V HN 0.369 nan 8.190 nan 0.000 0.463 95 I N 2.701 123.050 120.570 -0.368 0.000 2.286 95 I HA -0.186 3.983 4.170 -0.000 0.000 0.248 95 I C 2.698 178.669 176.117 -0.244 0.000 1.115 95 I CA 1.994 63.120 61.300 -0.290 0.000 1.392 95 I CB -0.396 37.623 38.000 0.032 0.000 1.065 95 I HN 0.546 nan 8.210 nan 0.000 0.418 96 S N -0.391 115.214 115.700 -0.158 0.000 2.595 96 S HA -0.096 4.374 4.470 -0.000 0.000 0.235 96 S C 1.695 176.236 174.600 -0.097 0.000 0.974 96 S CA 1.053 59.207 58.200 -0.077 0.000 0.942 96 S CB -0.900 62.287 63.200 -0.022 0.000 0.766 96 S HN 0.591 nan 8.310 nan 0.000 0.536 97 T N -2.594 111.821 114.554 -0.232 0.000 3.081 97 T HA 0.229 4.579 4.350 -0.000 0.000 0.250 97 T C 1.035 175.756 174.700 0.036 0.000 1.100 97 T CA -0.121 61.901 62.100 -0.129 0.000 1.038 97 T CB -0.391 68.382 68.868 -0.157 0.000 0.962 97 T HN 0.445 nan 8.240 nan 0.000 0.516 98 Y N 1.829 122.148 120.300 0.032 0.000 2.559 98 Y HA 0.463 5.013 4.550 0.000 0.000 0.279 98 Y C 1.319 177.233 175.900 0.023 0.000 1.117 98 Y CA -1.220 56.897 58.100 0.028 0.000 1.263 98 Y CB -0.427 38.052 38.460 0.033 0.000 1.230 98 Y HN 0.258 nan 8.280 nan 0.000 0.528 99 V N -1.924 118.099 119.914 0.181 0.000 3.093 99 V HA 0.441 4.561 4.120 -0.000 0.000 0.320 99 V C 0.441 176.569 176.094 0.056 0.000 1.093 99 V CA -0.763 61.600 62.300 0.104 0.000 1.016 99 V CB 1.885 33.759 31.823 0.085 0.000 1.096 99 V HN 0.055 nan 8.190 nan 0.000 0.452 100 D N 1.144 121.568 120.400 0.040 0.000 2.348 100 D HA 0.453 5.093 4.640 -0.000 0.000 0.211 100 D C 0.579 176.879 176.300 0.000 0.000 0.998 100 D CA 1.499 55.513 54.000 0.022 0.000 0.873 100 D CB 1.143 41.961 40.800 0.031 0.000 0.925 100 D HN 1.000 nan 8.370 nan 0.000 0.524 101 A N 0.190 123.009 122.820 -0.003 0.000 2.583 101 A HA 0.582 4.902 4.320 -0.000 0.000 0.292 101 A C -1.720 175.842 177.584 -0.036 0.000 1.045 101 A CA -0.662 51.363 52.037 -0.020 0.000 0.672 101 A CB 0.856 19.838 19.000 -0.029 0.000 1.283 101 A HN 0.011 nan 8.150 nan 0.000 0.419 102 I N 1.212 121.754 120.570 -0.048 0.000 2.447 102 I HA 0.476 4.646 4.170 -0.000 0.000 0.287 102 I C -0.876 175.154 176.117 -0.145 0.000 1.023 102 I CA -0.987 60.266 61.300 -0.080 0.000 1.083 102 I CB 2.008 39.987 38.000 -0.035 0.000 1.245 102 I HN 0.342 nan 8.210 nan 0.000 0.434 103 V N 7.389 127.153 119.914 -0.249 0.000 2.370 103 V HA 0.549 4.669 4.120 -0.000 0.000 0.283 103 V C -0.125 175.732 176.094 -0.395 0.000 1.023 103 V CA -0.436 61.625 62.300 -0.398 0.000 0.857 103 V CB 1.645 33.035 31.823 -0.721 0.000 0.985 103 V HN 0.762 nan 8.190 nan 0.000 0.443 104 M N 6.165 125.551 119.600 -0.357 0.000 2.433 104 M HA 0.703 5.183 4.480 -0.000 0.000 0.290 104 M C -1.284 174.797 176.300 -0.365 0.000 1.173 104 M CA -0.713 54.367 55.300 -0.366 0.000 0.905 104 M CB 2.422 34.980 32.600 -0.069 0.000 1.692 104 M HN 0.612 nan 8.290 nan 0.000 0.462 105 R N 2.978 123.192 120.500 -0.478 0.000 2.534 105 R HA 0.547 4.887 4.340 -0.000 0.000 0.301 105 R C -1.902 174.440 176.300 0.070 0.000 0.961 105 R CA -0.404 55.548 56.100 -0.246 0.000 0.871 105 R CB 1.332 31.437 30.300 -0.325 0.000 1.170 105 R HN 0.924 nan 8.270 nan 0.000 0.446 106 H N 4.966 124.017 119.070 -0.031 0.000 2.930 106 H HA 0.285 4.841 4.556 -0.000 0.000 0.371 106 H C -2.205 173.108 175.328 -0.024 0.000 1.169 106 H CA -2.076 53.955 56.048 -0.029 0.000 1.157 106 H CB 2.881 32.522 29.762 -0.201 0.000 1.789 106 H HN 0.447 nan 8.280 nan 0.000 0.547 107 P HA -0.082 nan 4.420 nan 0.000 0.221 107 P C -0.227 177.161 177.300 0.146 0.000 1.150 107 P CA 0.820 63.940 63.100 0.033 0.000 0.800 107 P CB 0.936 32.597 31.700 -0.064 0.000 0.787 108 Q N 1.091 121.107 119.800 0.360 0.000 2.256 108 Q HA 0.136 4.476 4.340 -0.000 0.000 0.254 108 Q C 0.366 176.391 176.000 0.041 0.000 0.916 108 Q CA -0.413 55.477 55.803 0.146 0.000 0.932 108 Q CB 0.763 29.550 28.738 0.082 0.000 1.207 108 Q HN 0.228 nan 8.270 nan 0.000 0.426 109 E N 1.115 121.326 120.200 0.018 0.000 2.392 109 E HA 0.236 4.586 4.350 -0.000 0.000 0.264 109 E C 0.444 177.008 176.600 -0.060 0.000 1.024 109 E CA 0.469 56.864 56.400 -0.007 0.000 0.903 109 E CB 0.604 30.313 29.700 0.016 0.000 0.963 109 E HN 0.841 nan 8.360 nan 0.000 0.432 110 G N 1.829 110.586 108.800 -0.072 0.000 2.213 110 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.236 110 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.236 110 G C 1.060 175.874 174.900 -0.144 0.000 0.991 110 G CA 0.613 45.655 45.100 -0.096 0.000 0.629 110 G HN 0.805 nan 8.290 nan 0.000 0.517 111 A N 0.865 123.557 122.820 -0.213 0.000 1.884 111 A HA 0.197 4.517 4.320 -0.000 0.000 0.219 111 A C 2.905 180.353 177.584 -0.226 0.000 1.197 111 A CA 3.568 55.395 52.037 -0.349 0.000 0.637 111 A CB -1.127 17.528 19.000 -0.576 0.000 0.827 111 A HN 1.926 nan 8.150 nan 0.000 0.450 112 A N -0.674 122.057 122.820 -0.148 0.000 1.908 112 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 112 A C 2.186 179.693 177.584 -0.129 0.000 1.181 112 A CA 2.303 54.272 52.037 -0.114 0.000 0.627 112 A CB -0.462 18.497 19.000 -0.069 0.000 0.818 112 A HN 0.509 nan 8.150 nan 0.000 0.445 113 R N -0.297 120.133 120.500 -0.116 0.000 2.070 113 R HA -0.083 4.257 4.340 -0.000 0.000 0.233 113 R C 2.040 178.269 176.300 -0.118 0.000 1.137 113 R CA 1.559 57.587 56.100 -0.121 0.000 0.945 113 R CB -0.791 29.453 30.300 -0.093 0.000 0.845 113 R HN 0.411 nan 8.270 nan 0.000 0.430 114 L N 0.413 121.582 121.223 -0.089 0.000 2.013 114 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 114 L C 2.013 178.923 176.870 0.067 0.000 1.073 114 L CA 2.492 57.327 54.840 -0.009 0.000 0.753 114 L CB -1.512 40.523 42.059 -0.040 0.000 0.890 114 L HN 0.384 nan 8.230 nan 0.000 0.432 115 A N -0.412 122.397 122.820 -0.019 0.000 1.917 115 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 115 A C 2.269 179.824 177.584 -0.048 0.000 1.182 115 A CA 2.722 54.762 52.037 0.006 0.000 0.633 115 A CB -1.173 17.789 19.000 -0.063 0.000 0.819 115 A HN 0.676 nan 8.150 nan 0.000 0.448 116 T N -1.932 112.488 114.554 -0.223 0.000 2.881 116 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 116 T C 1.415 175.968 174.700 -0.244 0.000 1.068 116 T CA 1.544 63.387 62.100 -0.429 0.000 1.131 116 T CB -0.438 67.963 68.868 -0.778 0.000 0.871 116 T HN 0.661 nan 8.240 nan 0.000 0.479 117 E N -0.010 120.046 120.200 -0.240 0.000 2.347 117 E HA 0.077 4.427 4.350 -0.000 0.000 0.196 117 E C 0.518 176.725 176.600 -0.656 0.000 1.008 117 E CA 0.636 56.772 56.400 -0.439 0.000 0.852 117 E CB -0.076 29.287 29.700 -0.562 0.000 0.783 117 E HN 0.651 nan 8.360 nan 0.000 0.505 118 F N -0.202 119.701 119.950 -0.077 0.000 2.688 118 F HA 0.121 4.648 4.527 -0.000 0.000 0.310 118 F C 0.481 176.252 175.800 -0.048 0.000 1.098 118 F CA -0.392 57.573 58.000 -0.058 0.000 1.228 118 F CB 1.008 39.971 39.000 -0.062 0.000 1.042 118 F HN -0.200 nan 8.300 nan 0.000 0.557 119 S N 0.183 115.921 115.700 0.063 0.000 2.426 119 S HA 0.542 5.012 4.470 -0.000 0.000 0.236 119 S C 0.366 174.994 174.600 0.047 0.000 1.368 119 S CA -0.662 57.571 58.200 0.055 0.000 1.154 119 S CB 0.441 63.675 63.200 0.057 0.000 1.037 119 S HN 0.242 nan 8.310 nan 0.000 0.481 120 G N 3.147 111.962 108.800 0.025 0.000 2.209 120 G HA2 0.182 4.142 3.960 -0.000 0.000 0.271 120 G HA3 0.182 4.142 3.960 -0.000 0.000 0.271 120 G C 0.763 175.672 174.900 0.015 0.000 1.111 120 G CA 0.112 45.220 45.100 0.014 0.000 1.092 120 G HN 1.502 nan 8.290 nan 0.000 0.416 121 N N -1.173 117.537 118.700 0.016 0.000 2.650 121 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 121 N C -0.241 175.246 175.510 -0.037 0.000 1.155 121 N CA 1.300 54.334 53.050 -0.026 0.000 0.747 121 N CB -1.704 36.760 38.487 -0.038 0.000 1.132 121 N HN 0.446 nan 8.380 nan 0.000 0.564 122 V N 1.170 121.094 119.914 0.016 0.000 2.350 122 V HA 0.448 4.568 4.120 -0.000 0.000 0.276 122 V C -1.694 174.436 176.094 0.060 0.000 1.028 122 V CA -1.600 60.706 62.300 0.010 0.000 0.860 122 V CB 1.346 33.182 31.823 0.021 0.000 0.990 122 V HN 0.179 nan 8.190 nan 0.000 0.453 123 P HA 0.143 nan 4.420 nan 0.000 0.271 123 P C -0.798 176.589 177.300 0.145 0.000 1.216 123 P CA 0.063 63.170 63.100 0.012 0.000 0.776 123 P CB 1.382 33.008 31.700 -0.123 0.000 0.881 124 V N 4.660 124.780 119.914 0.343 0.000 2.417 124 V HA 0.309 4.429 4.120 -0.000 0.000 0.291 124 V C 0.424 176.571 176.094 0.089 0.000 1.024 124 V CA -0.632 61.740 62.300 0.121 0.000 0.861 124 V CB 1.335 33.155 31.823 -0.005 0.000 0.985 124 V HN 0.349 nan 8.190 nan 0.000 0.436 125 L N 3.919 125.150 121.223 0.013 0.000 2.287 125 L HA 0.529 4.869 4.340 -0.000 0.000 0.287 125 L C -0.028 176.844 176.870 0.002 0.000 1.022 125 L CA -0.578 54.284 54.840 0.037 0.000 0.814 125 L CB 1.363 43.445 42.059 0.037 0.000 1.217 125 L HN 0.594 nan 8.230 nan 0.000 0.420 126 N N 2.532 121.265 118.700 0.054 0.000 2.401 126 N HA 0.271 5.011 4.740 -0.000 0.000 0.255 126 N C 0.371 175.950 175.510 0.116 0.000 1.110 126 N CA -0.061 53.012 53.050 0.039 0.000 0.949 126 N CB 1.612 40.126 38.487 0.045 0.000 1.110 126 N HN 0.721 nan 8.380 nan 0.000 0.490 127 A N 2.849 125.695 122.820 0.042 0.000 2.462 127 A HA 0.541 4.861 4.320 -0.000 0.000 0.261 127 A C 0.643 178.201 177.584 -0.042 0.000 1.323 127 A CA 0.165 52.294 52.037 0.154 0.000 0.913 127 A CB -0.917 18.136 19.000 0.088 0.000 1.028 127 A HN 0.962 nan 8.150 nan 0.000 0.511 128 G N 0.839 109.595 108.800 -0.073 0.000 3.239 128 G HA2 0.289 4.249 3.960 -0.000 0.000 0.666 128 G HA3 0.289 4.249 3.960 -0.000 0.000 0.666 128 G C -1.350 173.511 174.900 -0.064 0.000 1.313 128 G CA -0.262 44.728 45.100 -0.184 0.000 1.001 128 G HN 0.572 nan 8.290 nan 0.000 0.573 129 D N 1.564 121.954 120.400 -0.018 0.000 2.404 129 D HA 0.506 5.146 4.640 -0.000 0.000 0.267 129 D C 0.902 177.225 176.300 0.038 0.000 1.194 129 D CA -0.063 53.946 54.000 0.014 0.000 0.910 129 D CB 0.662 41.456 40.800 -0.009 0.000 1.090 129 D HN 1.953 nan 8.370 nan 0.000 0.511 130 G N 2.833 111.662 108.800 0.049 0.000 2.195 130 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.256 130 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.256 130 G C 0.767 175.720 174.900 0.087 0.000 0.817 130 G CA 1.209 46.345 45.100 0.060 0.000 1.235 130 G HN 1.884 nan 8.290 nan 0.000 0.358 131 S N -1.156 114.598 115.700 0.090 0.000 3.402 131 S HA -0.374 4.095 4.470 -0.000 0.000 0.329 131 S C 1.253 175.985 174.600 0.221 0.000 1.194 131 S CA 2.115 60.406 58.200 0.153 0.000 0.951 131 S CB -1.638 61.724 63.200 0.270 0.000 0.975 131 S HN 2.091 nan 8.310 nan 0.000 0.574 132 N N 0.747 119.549 118.700 0.170 0.000 2.518 132 N HA 0.198 4.938 4.740 -0.000 0.000 0.230 132 N C 0.196 175.843 175.510 0.229 0.000 1.022 132 N CA 0.866 54.037 53.050 0.202 0.000 1.172 132 N CB 0.113 38.653 38.487 0.088 0.000 1.498 132 N HN 0.531 nan 8.380 nan 0.000 0.602 133 Q N -0.606 119.278 119.800 0.141 0.000 2.387 133 Q HA 0.248 4.588 4.340 -0.000 0.000 0.273 133 Q C -1.235 174.874 176.000 0.183 0.000 1.089 133 Q CA -0.446 55.451 55.803 0.156 0.000 0.824 133 Q CB 1.827 30.636 28.738 0.118 0.000 1.367 133 Q HN 0.547 nan 8.270 nan 0.000 0.443 134 H N 1.374 120.491 119.070 0.078 0.000 2.643 134 H HA 0.274 4.830 4.556 -0.000 0.000 0.229 134 H C -2.269 173.111 175.328 0.088 0.000 1.410 134 H CA -2.067 54.031 56.048 0.084 0.000 1.458 134 H CB 0.658 30.464 29.762 0.074 0.000 1.792 134 H HN 0.247 nan 8.280 nan 0.000 0.563 135 P HA -0.178 nan 4.420 nan 0.000 0.213 135 P C 1.736 179.081 177.300 0.074 0.000 1.170 135 P CA 2.731 65.909 63.100 0.130 0.000 0.902 135 P CB 0.131 31.916 31.700 0.142 0.000 0.789 136 T N -2.922 111.696 114.554 0.106 0.000 2.881 136 T HA -0.227 4.123 4.350 -0.000 0.000 0.270 136 T C 1.993 176.626 174.700 -0.113 0.000 1.068 136 T CA 1.361 63.467 62.100 0.011 0.000 1.131 136 T CB -0.956 67.919 68.868 0.011 0.000 0.871 136 T HN -0.011 nan 8.240 nan 0.000 0.479 137 Q N 1.303 120.918 119.800 -0.309 0.000 2.119 137 Q HA -0.035 4.305 4.340 -0.000 0.000 0.201 137 Q C 2.311 178.227 176.000 -0.141 0.000 0.972 137 Q CA 2.098 57.651 55.803 -0.416 0.000 0.847 137 Q CB -1.088 27.008 28.738 -1.069 0.000 0.903 137 Q HN 0.582 nan 8.270 nan 0.000 0.433 138 T N 0.663 115.165 114.554 -0.087 0.000 2.777 138 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 138 T C 1.650 176.380 174.700 0.051 0.000 1.040 138 T CA 1.231 63.331 62.100 0.000 0.000 1.141 138 T CB -0.200 68.683 68.868 0.026 0.000 0.868 138 T HN 0.237 nan 8.240 nan 0.000 0.444 139 L N 0.852 122.105 121.223 0.049 0.000 2.083 139 L HA -0.020 4.320 4.340 -0.000 0.000 0.209 139 L C 2.437 179.379 176.870 0.121 0.000 1.083 139 L CA 1.032 55.923 54.840 0.086 0.000 0.752 139 L CB -0.568 41.523 42.059 0.052 0.000 0.899 139 L HN 0.267 nan 8.230 nan 0.000 0.433 140 L N -0.767 120.500 121.223 0.074 0.000 2.156 140 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 140 L C 1.957 178.954 176.870 0.210 0.000 1.095 140 L CA 1.367 56.280 54.840 0.122 0.000 0.770 140 L CB -0.245 41.833 42.059 0.031 0.000 0.914 140 L HN 0.252 nan 8.230 nan 0.000 0.439 141 D N 0.173 120.670 120.400 0.161 0.000 2.137 141 D HA -0.115 4.525 4.640 -0.000 0.000 0.202 141 D C 2.406 178.795 176.300 0.148 0.000 0.970 141 D CA 1.201 55.313 54.000 0.186 0.000 0.837 141 D CB -0.048 40.846 40.800 0.157 0.000 0.981 141 D HN 0.377 nan 8.370 nan 0.000 0.475 142 L N -0.008 121.288 121.223 0.121 0.000 2.017 142 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 142 L C 2.449 179.370 176.870 0.085 0.000 1.073 142 L CA 0.865 55.744 54.840 0.066 0.000 0.745 142 L CB -0.510 41.599 42.059 0.083 0.000 0.894 142 L HN -0.038 nan 8.230 nan 0.000 0.432 143 F N 0.983 120.959 119.950 0.044 0.000 2.120 143 F HA -0.274 4.253 4.527 -0.000 0.000 0.300 143 F C 2.451 178.295 175.800 0.073 0.000 1.095 143 F CA 2.175 60.210 58.000 0.059 0.000 1.249 143 F CB -0.393 38.664 39.000 0.095 0.000 0.995 143 F HN -0.041 nan 8.300 nan 0.000 0.480 144 T N 1.114 115.771 114.554 0.172 0.000 2.770 144 T HA -0.114 4.236 4.350 -0.000 0.000 0.263 144 T C 2.143 176.841 174.700 -0.003 0.000 1.039 144 T CA 1.715 63.900 62.100 0.142 0.000 1.142 144 T CB -0.411 68.641 68.868 0.307 0.000 0.868 144 T HN 0.250 nan 8.240 nan 0.000 0.435 145 I N 1.113 121.681 120.570 -0.002 0.000 2.208 145 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 145 I C 2.859 178.887 176.117 -0.149 0.000 1.097 145 I CA 1.446 62.706 61.300 -0.068 0.000 1.363 145 I CB -0.379 37.588 38.000 -0.054 0.000 1.051 145 I HN 0.306 nan 8.210 nan 0.000 0.413 146 Q N 0.930 120.622 119.800 -0.181 0.000 2.084 146 Q HA -0.290 4.050 4.340 -0.000 0.000 0.202 146 Q C 2.164 178.020 176.000 -0.241 0.000 0.978 146 Q CA 1.929 57.601 55.803 -0.217 0.000 0.844 146 Q CB -0.092 28.511 28.738 -0.226 0.000 0.898 146 Q HN 0.494 nan 8.270 nan 0.000 0.426 147 E N -0.615 119.401 120.200 -0.306 0.000 2.077 147 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 147 E C 1.704 178.171 176.600 -0.222 0.000 0.989 147 E CA 1.775 58.005 56.400 -0.284 0.000 0.800 147 E CB 0.016 29.529 29.700 -0.311 0.000 0.746 147 E HN 0.570 nan 8.360 nan 0.000 0.452 148 T N -2.299 112.095 114.554 -0.268 0.000 3.067 148 T HA 0.063 4.413 4.350 -0.000 0.000 0.257 148 T C 1.508 176.047 174.700 -0.268 0.000 1.105 148 T CA 0.126 62.002 62.100 -0.373 0.000 1.104 148 T CB 0.404 68.895 68.868 -0.629 0.000 0.925 148 T HN 0.011 nan 8.240 nan 0.000 0.498 149 Q N 0.183 119.860 119.800 -0.205 0.000 2.245 149 Q HA 0.338 4.678 4.340 -0.000 0.000 0.236 149 Q C 1.764 177.684 176.000 -0.133 0.000 0.842 149 Q CA 0.684 56.393 55.803 -0.157 0.000 0.945 149 Q CB 0.721 29.378 28.738 -0.136 0.000 1.122 149 Q HN 0.683 nan 8.270 nan 0.000 0.506 150 G N 2.713 111.428 108.800 -0.142 0.000 2.189 150 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.267 150 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.267 150 G C 0.263 175.097 174.900 -0.109 0.000 0.975 150 G CA 0.931 45.961 45.100 -0.117 0.000 0.644 150 G HN 0.439 nan 8.290 nan 0.000 0.537 151 R N -2.409 118.014 120.500 -0.130 0.000 2.752 151 R HA 0.669 5.009 4.340 -0.000 0.000 0.277 151 R C -0.312 175.869 176.300 -0.199 0.000 1.024 151 R CA -0.912 55.108 56.100 -0.134 0.000 0.866 151 R CB 0.068 30.314 30.300 -0.091 0.000 1.278 151 R HN 0.208 nan 8.270 nan 0.000 0.473 152 L N 0.112 121.170 121.223 -0.275 0.000 2.966 152 L HA 0.293 4.633 4.340 -0.000 0.000 0.262 152 L C -0.544 176.131 176.870 -0.325 0.000 1.165 152 L CA -0.287 54.269 54.840 -0.474 0.000 0.978 152 L CB 0.507 41.912 42.059 -1.089 0.000 1.337 152 L HN 0.666 nan 8.230 nan 0.000 0.563 153 D N -1.180 119.141 120.400 -0.132 0.000 2.252 153 D HA 0.145 4.785 4.640 -0.000 0.000 0.245 153 D C -0.477 175.795 176.300 -0.046 0.000 1.009 153 D CA -0.543 53.446 54.000 -0.018 0.000 0.870 153 D CB 1.284 42.117 40.800 0.054 0.000 1.251 153 D HN -0.101 nan 8.370 nan 0.000 0.460 154 N N 0.494 119.162 118.700 -0.053 0.000 2.681 154 N HA -0.153 4.587 4.740 -0.000 0.000 0.259 154 N C -0.944 174.536 175.510 -0.050 0.000 1.066 154 N CA 0.509 53.522 53.050 -0.062 0.000 0.717 154 N CB -1.017 37.455 38.487 -0.024 0.000 0.885 154 N HN 0.535 nan 8.380 nan 0.000 0.547 155 L N 0.599 121.756 121.223 -0.111 0.000 2.370 155 L HA 0.402 4.742 4.340 -0.000 0.000 0.266 155 L C 0.004 176.795 176.870 -0.133 0.000 1.002 155 L CA -0.835 53.971 54.840 -0.057 0.000 0.818 155 L CB 1.632 43.636 42.059 -0.091 0.000 1.325 155 L HN 0.101 nan 8.230 nan 0.000 0.418 156 H N 1.321 120.316 119.070 -0.125 0.000 2.640 156 H HA 0.481 5.037 4.556 -0.000 0.000 0.297 156 H C -0.813 174.494 175.328 -0.035 0.000 1.073 156 H CA -0.276 55.712 56.048 -0.100 0.000 1.305 156 H CB 1.244 31.061 29.762 0.093 0.000 1.404 156 H HN 0.104 nan 8.280 nan 0.000 0.459 157 V N 2.638 122.518 119.914 -0.057 0.000 2.444 157 V HA 0.656 4.776 4.120 -0.000 0.000 0.294 157 V C -0.009 176.235 176.094 0.250 0.000 1.022 157 V CA -0.931 61.434 62.300 0.108 0.000 0.850 157 V CB 1.569 33.453 31.823 0.101 0.000 0.992 157 V HN 0.903 nan 8.190 nan 0.000 0.426 158 A N 6.429 129.440 122.820 0.319 0.000 2.317 158 A HA 0.935 5.255 4.320 -0.000 0.000 0.327 158 A C -0.489 177.291 177.584 0.326 0.000 1.178 158 A CA -0.595 51.652 52.037 0.349 0.000 0.817 158 A CB 0.986 20.144 19.000 0.263 0.000 1.189 158 A HN 0.824 nan 8.150 nan 0.000 0.489 159 M N 3.315 123.133 119.600 0.362 0.000 2.085 159 M HA 0.388 4.868 4.480 -0.000 0.000 0.309 159 M C -1.081 175.351 176.300 0.220 0.000 0.947 159 M CA -0.494 55.006 55.300 0.333 0.000 0.918 159 M CB 1.712 34.502 32.600 0.317 0.000 1.504 159 M HN 0.376 nan 8.290 nan 0.000 0.420 160 V N 2.046 122.048 119.914 0.146 0.000 2.630 160 V HA 0.989 5.109 4.120 -0.000 0.000 0.305 160 V C 0.661 176.788 176.094 0.055 0.000 1.046 160 V CA -0.059 62.239 62.300 -0.004 0.000 0.934 160 V CB 1.253 33.051 31.823 -0.042 0.000 1.003 160 V HN 1.111 nan 8.190 nan 0.000 0.451 161 G N 2.716 111.536 108.800 0.033 0.000 2.451 161 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.208 161 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.208 161 G C -0.562 174.423 174.900 0.142 0.000 1.248 161 G CA -0.033 45.171 45.100 0.173 0.000 0.989 161 G HN 0.857 nan 8.290 nan 0.000 0.559 162 D N 1.451 121.935 120.400 0.141 0.000 2.348 162 D HA 0.326 4.966 4.640 -0.000 0.000 0.259 162 D C 1.696 178.027 176.300 0.051 0.000 1.296 162 D CA -0.003 54.066 54.000 0.115 0.000 0.931 162 D CB 0.145 41.039 40.800 0.156 0.000 1.067 162 D HN 0.428 nan 8.370 nan 0.000 0.503 163 L N 3.484 124.704 121.223 -0.005 0.000 2.463 163 L HA 0.082 4.422 4.340 -0.000 0.000 0.219 163 L C 2.334 179.183 176.870 -0.036 0.000 1.088 163 L CA -0.075 54.722 54.840 -0.071 0.000 0.849 163 L CB -0.069 41.886 42.059 -0.173 0.000 1.012 163 L HN 0.323 nan 8.230 nan 0.000 0.468 164 K N 0.763 121.104 120.400 -0.099 0.000 2.025 164 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 164 K C 1.592 178.099 176.600 -0.154 0.000 1.049 164 K CA 1.663 57.822 56.287 -0.212 0.000 0.933 164 K CB -0.002 32.197 32.500 -0.503 0.000 0.714 164 K HN 0.170 nan 8.250 nan 0.000 0.438 165 Y N -0.015 120.339 120.300 0.091 0.000 2.457 165 Y HA 0.277 4.827 4.550 -0.000 0.000 0.263 165 Y C 0.920 176.779 175.900 -0.068 0.000 1.164 165 Y CA -0.110 58.027 58.100 0.061 0.000 1.274 165 Y CB 0.463 38.952 38.460 0.048 0.000 1.097 165 Y HN 0.031 nan 8.280 nan 0.000 0.523 166 G N 1.757 110.508 108.800 -0.082 0.000 2.508 166 G HA2 0.135 4.095 3.960 -0.000 0.000 0.301 166 G HA3 0.135 4.095 3.960 -0.000 0.000 0.301 166 G C 1.020 175.580 174.900 -0.565 0.000 0.965 166 G CA -0.555 44.426 45.100 -0.198 0.000 1.339 166 G HN 0.497 nan 8.290 nan 0.000 0.455 167 R N 1.285 121.614 120.500 -0.283 0.000 2.152 167 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 167 R C 2.078 178.335 176.300 -0.071 0.000 1.117 167 R CA 1.730 57.713 56.100 -0.196 0.000 0.981 167 R CB -0.885 29.431 30.300 0.028 0.000 0.870 167 R HN 0.493 nan 8.270 nan 0.000 0.451 168 T N 0.018 114.577 114.554 0.007 0.000 2.821 168 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 168 T C 2.160 176.834 174.700 -0.044 0.000 1.046 168 T CA 1.247 63.393 62.100 0.076 0.000 1.139 168 T CB -0.548 68.430 68.868 0.184 0.000 0.871 168 T HN 0.229 nan 8.240 nan 0.000 0.454 169 V N -0.429 119.414 119.914 -0.117 0.000 2.667 169 V HA -0.039 4.081 4.120 -0.000 0.000 0.252 169 V C 2.345 178.373 176.094 -0.110 0.000 1.065 169 V CA 1.310 63.510 62.300 -0.166 0.000 1.083 169 V CB -1.489 30.256 31.823 -0.131 0.000 0.692 169 V HN 0.590 nan 8.190 nan 0.000 0.468 170 H N 1.247 120.251 119.070 -0.110 0.000 2.270 170 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 170 H C 2.694 177.981 175.328 -0.067 0.000 1.077 170 H CA 1.523 57.503 56.048 -0.113 0.000 1.294 170 H CB -0.136 29.628 29.762 0.004 0.000 1.371 170 H HN 0.433 nan 8.280 nan 0.000 0.491 171 S N 0.776 116.544 115.700 0.114 0.000 2.382 171 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 171 S C 2.093 176.705 174.600 0.020 0.000 1.027 171 S CA 0.859 59.104 58.200 0.076 0.000 0.991 171 S CB -0.225 63.031 63.200 0.094 0.000 0.823 171 S HN 0.157 nan 8.310 nan 0.000 0.469 172 L N 1.700 122.895 121.223 -0.046 0.000 2.056 172 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 172 L C 2.255 179.093 176.870 -0.055 0.000 1.078 172 L CA 1.812 56.602 54.840 -0.083 0.000 0.749 172 L CB -1.326 40.579 42.059 -0.257 0.000 0.901 172 L HN 0.185 nan 8.230 nan 0.000 0.433 173 T N -0.707 113.765 114.554 -0.136 0.000 2.737 173 T HA -0.198 4.152 4.350 -0.000 0.000 0.265 173 T C 1.789 176.423 174.700 -0.109 0.000 1.038 173 T CA 1.665 63.614 62.100 -0.253 0.000 1.144 173 T CB -0.170 68.439 68.868 -0.432 0.000 0.866 173 T HN 0.466 nan 8.240 nan 0.000 0.434 174 Q N 0.662 120.426 119.800 -0.060 0.000 2.135 174 Q HA -0.050 4.290 4.340 -0.000 0.000 0.204 174 Q C 2.654 178.690 176.000 0.060 0.000 0.981 174 Q CA 1.433 57.236 55.803 -0.000 0.000 0.856 174 Q CB -0.299 28.453 28.738 0.024 0.000 0.902 174 Q HN 0.553 nan 8.270 nan 0.000 0.425 175 A N 0.821 123.696 122.820 0.092 0.000 1.897 175 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 175 A C 2.034 179.806 177.584 0.314 0.000 1.181 175 A CA 0.778 52.918 52.037 0.172 0.000 0.620 175 A CB -0.507 18.598 19.000 0.175 0.000 0.821 175 A HN 0.265 nan 8.150 nan 0.000 0.443 176 L N -0.620 120.789 121.223 0.310 0.000 2.201 176 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 176 L C 2.859 179.994 176.870 0.441 0.000 1.105 176 L CA 0.760 55.861 54.840 0.436 0.000 0.775 176 L CB -0.392 41.935 42.059 0.446 0.000 0.913 176 L HN 0.449 nan 8.230 nan 0.000 0.440 177 A N -0.128 122.885 122.820 0.321 0.000 2.172 177 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 177 A C 2.014 179.669 177.584 0.118 0.000 1.154 177 A CA 1.039 53.215 52.037 0.233 0.000 0.701 177 A CB -0.255 18.824 19.000 0.132 0.000 0.789 177 A HN 0.330 nan 8.150 nan 0.000 0.465 178 K N -1.253 119.186 120.400 0.065 0.000 2.458 178 K HA 0.217 4.537 4.320 -0.000 0.000 0.194 178 K C -0.974 175.359 176.600 -0.446 0.000 1.024 178 K CA 0.034 56.206 56.287 -0.191 0.000 1.108 178 K CB 0.053 32.373 32.500 -0.300 0.000 0.846 178 K HN 0.464 nan 8.250 nan 0.000 0.518 179 F N 0.693 120.667 119.950 0.040 0.000 2.561 179 F HA 0.215 4.742 4.527 -0.000 0.000 0.321 179 F C 0.288 176.088 175.800 0.000 0.000 1.065 179 F CA -1.427 56.583 58.000 0.017 0.000 0.934 179 F CB 1.107 40.114 39.000 0.012 0.000 1.215 179 F HN -0.160 nan 8.300 nan 0.000 0.471 180 D N 1.188 121.690 120.400 0.171 0.000 2.390 180 D HA 0.277 4.917 4.640 -0.000 0.000 0.249 180 D C 0.897 177.216 176.300 0.032 0.000 1.144 180 D CA 0.924 54.969 54.000 0.074 0.000 0.880 180 D CB 1.086 41.919 40.800 0.054 0.000 1.182 180 D HN 0.875 nan 8.370 nan 0.000 0.451 181 G N 2.654 111.448 108.800 -0.010 0.000 2.273 181 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.280 181 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.280 181 G C 0.030 174.837 174.900 -0.155 0.000 1.047 181 G CA -0.295 44.765 45.100 -0.068 0.000 0.869 181 G HN 0.491 nan 8.290 nan 0.000 0.502 182 N N -0.092 118.487 118.700 -0.202 0.000 2.479 182 N HA 0.473 5.213 4.740 -0.000 0.000 0.285 182 N C 0.274 175.372 175.510 -0.686 0.000 1.075 182 N CA -0.360 52.430 53.050 -0.433 0.000 0.967 182 N CB 1.410 39.631 38.487 -0.444 0.000 1.137 182 N HN 0.555 nan 8.380 nan 0.000 0.472 183 R N 1.925 121.921 120.500 -0.840 0.000 2.514 183 R HA 0.462 4.802 4.340 -0.000 0.000 0.301 183 R C -1.095 174.541 176.300 -1.107 0.000 0.962 183 R CA -0.401 55.176 56.100 -0.871 0.000 0.882 183 R CB 0.664 30.445 30.300 -0.866 0.000 1.143 183 R HN 0.288 nan 8.270 nan 0.000 0.452 184 F N 2.698 122.310 119.950 -0.564 0.000 2.507 184 F HA 0.467 4.994 4.527 -0.000 0.000 0.327 184 F C -0.820 174.468 175.800 -0.853 0.000 1.068 184 F CA -0.645 56.980 58.000 -0.625 0.000 0.965 184 F CB 1.390 40.052 39.000 -0.563 0.000 1.192 184 F HN 0.361 nan 8.300 nan 0.000 0.476 185 Y N 1.740 121.978 120.300 -0.103 0.000 2.329 185 Y HA 0.492 5.042 4.550 -0.000 0.000 0.328 185 Y C -1.237 174.696 175.900 0.055 0.000 0.992 185 Y CA -1.429 56.667 58.100 -0.008 0.000 1.151 185 Y CB 1.004 39.490 38.460 0.043 0.000 1.150 185 Y HN 0.260 nan 8.280 nan 0.000 0.450 186 F N 4.406 124.585 119.950 0.382 0.000 2.404 186 F HA 0.556 5.083 4.527 -0.000 0.000 0.354 186 F C -0.045 175.837 175.800 0.135 0.000 1.122 186 F CA -1.794 56.322 58.000 0.193 0.000 1.080 186 F CB 0.920 39.992 39.000 0.120 0.000 1.131 186 F HN 0.279 nan 8.300 nan 0.000 0.471 187 I N 3.798 124.480 120.570 0.188 0.000 2.464 187 I HA 0.681 4.851 4.170 -0.000 0.000 0.277 187 I C -0.329 175.595 176.117 -0.322 0.000 1.040 187 I CA -0.351 60.874 61.300 -0.127 0.000 1.153 187 I CB 0.772 38.577 38.000 -0.325 0.000 1.274 187 I HN 0.670 nan 8.210 nan 0.000 0.469 188 A N 7.570 130.350 122.820 -0.066 0.000 2.606 188 A HA 0.882 5.202 4.320 -0.000 0.000 0.293 188 A C -2.911 174.842 177.584 0.281 0.000 1.082 188 A CA -1.263 50.840 52.037 0.109 0.000 0.685 188 A CB 1.714 20.756 19.000 0.070 0.000 1.284 188 A HN 0.338 nan 8.150 nan 0.000 0.408 189 P HA 0.169 nan 4.420 nan 0.000 0.271 189 P C -0.390 176.994 177.300 0.140 0.000 1.218 189 P CA 0.061 63.304 63.100 0.239 0.000 0.780 189 P CB 0.724 32.538 31.700 0.190 0.000 0.901 190 D N 2.575 123.043 120.400 0.113 0.000 2.157 190 D HA -0.219 4.421 4.640 -0.000 0.000 0.191 190 D C 1.972 178.298 176.300 0.044 0.000 1.004 190 D CA 2.348 56.392 54.000 0.073 0.000 0.854 190 D CB -0.973 39.866 40.800 0.064 0.000 0.936 190 D HN 0.498 nan 8.370 nan 0.000 0.446 191 A N -0.096 122.754 122.820 0.050 0.000 2.070 191 A HA -0.039 4.281 4.320 -0.000 0.000 0.220 191 A C 1.616 179.209 177.584 0.014 0.000 1.159 191 A CA 0.735 52.792 52.037 0.034 0.000 0.656 191 A CB -0.256 18.774 19.000 0.050 0.000 0.800 191 A HN 0.280 nan 8.150 nan 0.000 0.453 192 L N -0.303 120.938 121.223 0.029 0.000 3.168 192 L HA 0.414 4.754 4.340 -0.000 0.000 0.277 192 L C 0.454 177.305 176.870 -0.033 0.000 1.308 192 L CA -0.511 54.325 54.840 -0.007 0.000 0.976 192 L CB 0.196 42.303 42.059 0.079 0.000 1.383 192 L HN 0.290 nan 8.230 nan 0.000 0.572 193 A N 0.589 123.375 122.820 -0.057 0.000 2.304 193 A HA 0.493 4.813 4.320 -0.000 0.000 0.271 193 A C 0.102 177.574 177.584 -0.186 0.000 1.091 193 A CA -0.500 51.489 52.037 -0.080 0.000 0.812 193 A CB 0.577 19.553 19.000 -0.039 0.000 1.056 193 A HN 0.365 nan 8.150 nan 0.000 0.489 194 M N 2.171 121.595 119.600 -0.292 0.000 2.290 194 M HA 0.184 4.664 4.480 -0.000 0.000 0.356 194 M C -2.201 173.831 176.300 -0.447 0.000 1.448 194 M CA -1.195 53.817 55.300 -0.480 0.000 0.993 194 M CB -0.444 31.610 32.600 -0.911 0.000 1.934 194 M HN 0.340 nan 8.290 nan 0.000 0.461 195 P HA -0.053 nan 4.420 nan 0.000 0.267 195 P C -0.207 176.799 177.300 -0.490 0.000 1.201 195 P CA 0.035 62.866 63.100 -0.449 0.000 0.775 195 P CB 0.496 31.857 31.700 -0.566 0.000 0.854 196 Q N 2.702 122.345 119.800 -0.262 0.000 2.084 196 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 196 Q C 1.840 177.721 176.000 -0.198 0.000 0.978 196 Q CA 1.958 57.645 55.803 -0.195 0.000 0.844 196 Q CB -1.178 27.521 28.738 -0.065 0.000 0.898 196 Q HN 0.632 nan 8.270 nan 0.000 0.426 197 Y N -1.277 118.911 120.300 -0.186 0.000 2.241 197 Y HA -0.159 4.391 4.550 -0.000 0.000 0.286 197 Y C 1.659 177.440 175.900 -0.198 0.000 1.166 197 Y CA 0.968 58.968 58.100 -0.166 0.000 1.203 197 Y CB -0.607 37.756 38.460 -0.160 0.000 0.977 197 Y HN 0.064 nan 8.280 nan 0.000 0.529 198 I N 0.843 120.878 120.570 -0.891 0.000 2.252 198 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 198 I C 2.416 178.230 176.117 -0.507 0.000 1.102 198 I CA 1.254 62.115 61.300 -0.731 0.000 1.385 198 I CB -1.050 36.393 38.000 -0.928 0.000 1.064 198 I HN 0.408 nan 8.210 nan 0.000 0.414 199 L N 0.239 121.138 121.223 -0.541 0.000 2.056 199 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 199 L C 2.214 178.951 176.870 -0.222 0.000 1.078 199 L CA 1.182 55.679 54.840 -0.571 0.000 0.749 199 L CB -0.690 40.998 42.059 -0.618 0.000 0.901 199 L HN 0.196 nan 8.230 nan 0.000 0.433 200 D N -0.149 120.178 120.400 -0.121 0.000 2.144 200 D HA -0.214 4.426 4.640 -0.000 0.000 0.199 200 D C 2.162 178.460 176.300 -0.003 0.000 0.984 200 D CA 1.106 55.100 54.000 -0.010 0.000 0.834 200 D CB -0.147 40.657 40.800 0.006 0.000 0.955 200 D HN 0.210 nan 8.370 nan 0.000 0.465 201 M N 0.587 120.159 119.600 -0.046 0.000 2.117 201 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 201 M C 1.988 178.286 176.300 -0.004 0.000 1.065 201 M CA 1.088 56.375 55.300 -0.022 0.000 1.114 201 M CB -0.400 32.175 32.600 -0.041 0.000 1.361 201 M HN 0.006 nan 8.290 nan 0.000 0.408 202 L N -0.185 121.016 121.223 -0.037 0.000 2.141 202 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 202 L C 1.951 178.923 176.870 0.170 0.000 1.094 202 L CA 0.996 55.869 54.840 0.056 0.000 0.763 202 L CB -0.823 41.221 42.059 -0.026 0.000 0.908 202 L HN 0.245 nan 8.230 nan 0.000 0.437 203 D N -0.287 120.224 120.400 0.185 0.000 2.149 203 D HA -0.187 4.453 4.640 -0.000 0.000 0.201 203 D C 1.986 178.354 176.300 0.113 0.000 0.972 203 D CA 0.854 54.976 54.000 0.204 0.000 0.835 203 D CB 0.068 41.003 40.800 0.224 0.000 0.966 203 D HN 0.362 nan 8.370 nan 0.000 0.476 204 E N 1.084 121.332 120.200 0.080 0.000 2.110 204 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 204 E C 1.155 177.785 176.600 0.050 0.000 0.988 204 E CA 0.874 57.305 56.400 0.053 0.000 0.804 204 E CB 0.175 29.898 29.700 0.037 0.000 0.745 204 E HN 0.139 nan 8.360 nan 0.000 0.458 205 K N -0.721 119.715 120.400 0.061 0.000 2.444 205 K HA 0.087 4.407 4.320 -0.000 0.000 0.193 205 K C 0.803 177.440 176.600 0.062 0.000 1.024 205 K CA 0.439 56.759 56.287 0.055 0.000 1.077 205 K CB 0.540 33.077 32.500 0.061 0.000 0.833 205 K HN 0.276 nan 8.250 nan 0.000 0.517 206 G N 2.264 111.108 108.800 0.074 0.000 2.225 206 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.267 206 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.267 206 G C 0.059 175.003 174.900 0.074 0.000 1.024 206 G CA -0.145 44.994 45.100 0.064 0.000 0.784 206 G HN 0.181 nan 8.290 nan 0.000 0.507 207 I N 0.989 121.637 120.570 0.130 0.000 2.371 207 I HA 0.509 4.679 4.170 -0.000 0.000 0.290 207 I C 1.122 177.361 176.117 0.203 0.000 1.028 207 I CA -0.662 60.730 61.300 0.154 0.000 1.345 207 I CB 0.767 38.910 38.000 0.240 0.000 1.407 207 I HN 0.359 nan 8.210 nan 0.000 0.501 208 A N 9.047 131.906 122.820 0.065 0.000 2.440 208 A HA 0.486 4.806 4.320 -0.000 0.000 0.251 208 A C -0.450 177.183 177.584 0.081 0.000 1.089 208 A CA -0.263 51.766 52.037 -0.013 0.000 0.779 208 A CB 0.310 19.233 19.000 -0.128 0.000 1.022 208 A HN 0.822 nan 8.150 nan 0.000 0.492 209 W N 0.903 122.134 121.300 -0.115 0.000 3.296 209 W HA 0.641 5.301 4.660 -0.000 0.000 0.314 209 W C -1.005 175.419 176.519 -0.159 0.000 1.238 209 W CA -0.344 56.874 57.345 -0.211 0.000 1.193 209 W CB 0.782 30.130 29.460 -0.186 0.000 1.383 209 W HN 1.171 nan 8.180 nan 0.000 0.545 210 S N 1.705 117.414 115.700 0.015 0.000 2.556 210 S HA 0.762 5.232 4.470 -0.000 0.000 0.271 210 S C -1.146 173.499 174.600 0.076 0.000 1.135 210 S CA -0.982 57.186 58.200 -0.052 0.000 0.858 210 S CB 2.110 65.324 63.200 0.023 0.000 1.114 210 S HN 0.534 nan 8.310 nan 0.000 0.468 211 L N 2.576 123.758 121.223 -0.068 0.000 2.379 211 L HA 0.659 4.999 4.340 -0.000 0.000 0.269 211 L C -0.033 176.577 176.870 -0.434 0.000 1.084 211 L CA -0.727 54.120 54.840 0.011 0.000 0.802 211 L CB 0.787 42.927 42.059 0.135 0.000 1.175 211 L HN 0.710 nan 8.230 nan 0.000 0.448 212 H N 0.016 119.174 119.070 0.147 0.000 3.012 212 H HA 0.211 4.767 4.556 -0.000 0.000 0.367 212 H C -0.364 175.026 175.328 0.105 0.000 1.211 212 H CA -0.580 55.524 56.048 0.095 0.000 1.139 212 H CB 2.276 32.067 29.762 0.049 0.000 1.838 212 H HN 0.497 nan 8.280 nan 0.000 0.550 213 S N 0.652 116.500 115.700 0.248 0.000 2.517 213 S HA 0.051 4.521 4.470 -0.000 0.000 0.214 213 S C 0.760 175.598 174.600 0.396 0.000 0.991 213 S CA 0.200 58.577 58.200 0.295 0.000 0.906 213 S CB 0.299 63.626 63.200 0.211 0.000 0.789 213 S HN 0.657 nan 8.310 nan 0.000 0.513 214 S N -0.443 115.416 115.700 0.265 0.000 2.579 214 S HA 0.587 5.057 4.470 -0.000 0.000 0.272 214 S C 0.478 175.133 174.600 0.092 0.000 1.141 214 S CA -0.826 57.521 58.200 0.246 0.000 0.843 214 S CB 0.583 63.885 63.200 0.168 0.000 1.122 214 S HN 0.055 nan 8.310 nan 0.000 0.468 215 I N 1.088 121.712 120.570 0.091 0.000 2.333 215 I HA -0.046 4.124 4.170 -0.000 0.000 0.246 215 I C 2.749 178.829 176.117 -0.061 0.000 1.106 215 I CA 1.276 62.571 61.300 -0.007 0.000 1.411 215 I CB -0.316 37.703 38.000 0.032 0.000 1.082 215 I HN 0.964 nan 8.210 nan 0.000 0.420 216 E N 1.716 121.903 120.200 -0.022 0.000 2.114 216 E HA -0.301 4.049 4.350 -0.000 0.000 0.199 216 E C 1.880 178.427 176.600 -0.088 0.000 1.008 216 E CA 1.774 58.145 56.400 -0.049 0.000 0.810 216 E CB 0.005 29.707 29.700 0.003 0.000 0.739 216 E HN 0.515 nan 8.360 nan 0.000 0.456 217 E N -0.177 119.972 120.200 -0.086 0.000 2.033 217 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 217 E C 2.255 178.681 176.600 -0.290 0.000 1.011 217 E CA 2.187 58.502 56.400 -0.141 0.000 0.815 217 E CB -0.122 29.515 29.700 -0.105 0.000 0.755 217 E HN 0.431 nan 8.360 nan 0.000 0.451 218 V N -1.479 118.175 119.914 -0.433 0.000 3.506 218 V HA 0.024 4.144 4.120 -0.000 0.000 0.263 218 V C 2.012 177.878 176.094 -0.380 0.000 1.203 218 V CA 0.746 62.683 62.300 -0.604 0.000 1.133 218 V CB -0.063 31.172 31.823 -0.980 0.000 0.802 218 V HN 0.142 nan 8.190 nan 0.000 0.459 219 M N 2.442 121.889 119.600 -0.256 0.000 2.413 219 M HA -0.110 4.370 4.480 -0.000 0.000 0.258 219 M C 1.714 177.898 176.300 -0.194 0.000 1.081 219 M CA 2.103 57.281 55.300 -0.203 0.000 1.047 219 M CB -0.730 31.756 32.600 -0.189 0.000 1.390 219 M HN 0.501 nan 8.290 nan 0.000 0.438 220 A N -1.384 121.322 122.820 -0.190 0.000 2.169 220 A HA 0.109 4.429 4.320 -0.000 0.000 0.210 220 A C 1.746 179.232 177.584 -0.162 0.000 1.168 220 A CA 0.692 52.639 52.037 -0.151 0.000 0.813 220 A CB -0.263 18.668 19.000 -0.115 0.000 0.861 220 A HN 0.654 nan 8.150 nan 0.000 0.481 221 E N -0.110 119.973 120.200 -0.195 0.000 2.447 221 E HA 0.124 4.474 4.350 -0.000 0.000 0.204 221 E C 0.284 176.796 176.600 -0.146 0.000 0.977 221 E CA 0.181 56.453 56.400 -0.212 0.000 0.950 221 E CB 0.576 30.192 29.700 -0.139 0.000 0.975 221 E HN 0.467 nan 8.360 nan 0.000 0.496 222 V N 0.128 120.009 119.914 -0.055 0.000 2.637 222 V HA 0.087 4.207 4.120 -0.000 0.000 0.296 222 V C 0.404 176.500 176.094 0.003 0.000 1.046 222 V CA -0.076 62.267 62.300 0.072 0.000 1.066 222 V CB 1.350 33.210 31.823 0.061 0.000 0.968 222 V HN -0.044 nan 8.190 nan 0.000 0.483 223 D N 2.729 123.159 120.400 0.048 0.000 2.323 223 D HA 0.233 4.873 4.640 -0.000 0.000 0.218 223 D C 0.338 176.639 176.300 0.003 0.000 0.973 223 D CA 0.980 54.979 54.000 -0.003 0.000 0.890 223 D CB 0.718 41.519 40.800 0.001 0.000 1.011 223 D HN 0.446 nan 8.370 nan 0.000 0.499 224 I N 1.762 122.364 120.570 0.054 0.000 2.466 224 I HA 0.226 4.396 4.170 -0.000 0.000 0.289 224 I C -0.764 175.437 176.117 0.141 0.000 1.026 224 I CA -0.831 60.521 61.300 0.088 0.000 1.078 224 I CB 2.344 40.408 38.000 0.107 0.000 1.249 224 I HN -0.165 nan 8.210 nan 0.000 0.429 225 L N 8.035 129.342 121.223 0.141 0.000 2.301 225 L HA 0.385 4.725 4.340 -0.000 0.000 0.278 225 L C -1.311 175.695 176.870 0.226 0.000 1.022 225 L CA -0.393 54.540 54.840 0.156 0.000 0.854 225 L CB 0.714 42.818 42.059 0.076 0.000 1.226 225 L HN 0.395 nan 8.230 nan 0.000 0.429 226 Y N 6.096 126.475 120.300 0.132 0.000 2.594 226 Y HA 0.435 4.985 4.550 -0.000 0.000 0.342 226 Y C -0.028 175.957 175.900 0.141 0.000 1.010 226 Y CA -0.595 57.588 58.100 0.138 0.000 1.270 226 Y CB 0.385 38.921 38.460 0.126 0.000 1.125 226 Y HN 0.490 nan 8.280 nan 0.000 0.513 227 M N 3.573 123.192 119.600 0.032 0.000 2.241 227 M HA 0.296 4.776 4.480 -0.000 0.000 0.335 227 M C 0.359 176.724 176.300 0.109 0.000 1.122 227 M CA 0.044 55.434 55.300 0.151 0.000 1.164 227 M CB 0.931 33.641 32.600 0.184 0.000 1.459 227 M HN 0.637 nan 8.290 nan 0.000 0.461 228 T N -0.385 114.267 114.554 0.164 0.000 2.864 228 T HA 0.676 5.026 4.350 -0.000 0.000 0.299 228 T C -0.680 174.140 174.700 0.201 0.000 1.166 228 T CA -1.147 60.957 62.100 0.007 0.000 1.007 228 T CB 2.647 71.546 68.868 0.052 0.000 1.219 228 T HN 0.755 nan 8.240 nan 0.000 0.506 229 R N 0.842 121.415 120.500 0.122 0.000 2.540 229 R HA 0.650 4.990 4.340 -0.000 0.000 0.287 229 R C -0.821 175.551 176.300 0.120 0.000 0.980 229 R CA -0.750 55.444 56.100 0.158 0.000 0.966 229 R CB 1.256 31.641 30.300 0.142 0.000 1.106 229 R HN 0.598 nan 8.270 nan 0.000 0.480 230 V N 5.028 125.016 119.914 0.125 0.000 2.446 230 V HA -0.011 4.109 4.120 -0.000 0.000 0.276 230 V C 0.353 176.514 176.094 0.110 0.000 1.030 230 V CA 0.019 62.397 62.300 0.131 0.000 1.033 230 V CB 1.166 33.066 31.823 0.129 0.000 0.993 230 V HN 0.737 nan 8.190 nan 0.000 0.477 231 Q N 4.506 124.379 119.800 0.123 0.000 3.034 231 Q HA -0.034 4.306 4.340 -0.000 0.000 0.249 231 Q C 1.529 177.539 176.000 0.017 0.000 1.282 231 Q CA 0.168 56.014 55.803 0.072 0.000 0.918 231 Q CB -0.441 28.354 28.738 0.095 0.000 1.772 231 Q HN 0.738 nan 8.270 nan 0.000 0.498 232 K N 1.478 121.904 120.400 0.044 0.000 2.077 232 K HA -0.256 4.064 4.320 -0.000 0.000 0.213 232 K C 0.547 177.158 176.600 0.017 0.000 1.051 232 K CA 2.047 58.363 56.287 0.048 0.000 0.929 232 K CB 0.348 32.877 32.500 0.049 0.000 0.715 232 K HN 0.286 nan 8.250 nan 0.000 0.451 233 E N -0.098 120.100 120.200 -0.004 0.000 2.515 233 E HA -0.109 4.241 4.350 -0.000 0.000 0.201 233 E C 1.053 177.611 176.600 -0.069 0.000 1.071 233 E CA 0.727 57.117 56.400 -0.016 0.000 0.880 233 E CB 0.077 29.775 29.700 -0.004 0.000 0.828 233 E HN 0.363 nan 8.360 nan 0.000 0.540 234 R N -0.182 120.218 120.500 -0.166 0.000 2.521 234 R HA 0.279 4.619 4.340 -0.000 0.000 0.289 234 R C 0.024 175.955 176.300 -0.614 0.000 0.936 234 R CA -0.286 55.603 56.100 -0.353 0.000 1.089 234 R CB 0.507 30.559 30.300 -0.413 0.000 1.348 234 R HN 0.110 nan 8.270 nan 0.000 0.536 235 L N 2.170 123.152 121.223 -0.401 0.000 2.461 235 L HA 0.078 4.418 4.340 -0.000 0.000 0.272 235 L C 0.187 176.928 176.870 -0.216 0.000 1.197 235 L CA 0.284 54.945 54.840 -0.298 0.000 0.836 235 L CB 0.362 42.405 42.059 -0.027 0.000 1.105 235 L HN -0.025 nan 8.230 nan 0.000 0.477 236 D N 2.395 122.669 120.400 -0.210 0.000 2.294 236 D HA 0.179 4.819 4.640 -0.000 0.000 0.250 236 D C -1.611 174.332 176.300 -0.594 0.000 1.058 236 D CA -1.450 52.405 54.000 -0.241 0.000 0.950 236 D CB 1.327 42.068 40.800 -0.099 0.000 1.158 236 D HN 0.227 nan 8.370 nan 0.000 0.453 237 P HA -0.181 nan 4.420 nan 0.000 0.216 237 P C 1.108 178.028 177.300 -0.634 0.000 1.154 237 P CA 1.608 64.205 63.100 -0.838 0.000 0.865 237 P CB 0.087 31.677 31.700 -0.183 0.000 0.789 238 S N -1.704 113.811 115.700 -0.309 0.000 2.720 238 S HA 0.016 4.486 4.470 -0.000 0.000 0.222 238 S C 1.086 175.608 174.600 -0.129 0.000 0.958 238 S CA 0.465 58.574 58.200 -0.153 0.000 0.943 238 S CB -0.878 62.277 63.200 -0.074 0.000 0.779 238 S HN 0.278 nan 8.310 nan 0.000 0.526 239 E N -0.848 119.213 120.200 -0.231 0.000 2.641 239 E HA 0.162 4.512 4.350 -0.000 0.000 0.224 239 E C 0.030 176.631 176.600 0.002 0.000 0.951 239 E CA -0.193 56.161 56.400 -0.077 0.000 1.102 239 E CB 0.060 29.756 29.700 -0.006 0.000 1.091 239 E HN 0.472 nan 8.360 nan 0.000 0.507 240 Y N 0.892 121.216 120.300 0.040 0.000 2.556 240 Y HA -0.123 4.427 4.550 -0.000 0.000 0.290 240 Y C 2.264 178.182 175.900 0.031 0.000 1.149 240 Y CA 0.816 58.934 58.100 0.030 0.000 1.329 240 Y CB -0.630 37.842 38.460 0.019 0.000 0.975 240 Y HN 0.118 nan 8.280 nan 0.000 0.561 241 A N -0.185 122.733 122.820 0.164 0.000 2.168 241 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 241 A C 1.736 179.373 177.584 0.088 0.000 1.152 241 A CA 1.146 53.246 52.037 0.105 0.000 0.716 241 A CB -0.361 18.682 19.000 0.072 0.000 0.794 241 A HN 0.431 nan 8.150 nan 0.000 0.465 242 N N -0.580 118.184 118.700 0.107 0.000 2.205 242 N HA 0.010 4.750 4.740 -0.000 0.000 0.201 242 N C 1.299 176.876 175.510 0.112 0.000 1.128 242 N CA 0.593 53.703 53.050 0.100 0.000 0.867 242 N CB 0.695 39.249 38.487 0.112 0.000 0.996 242 N HN 0.258 nan 8.380 nan 0.000 0.503 243 V N 0.738 120.728 119.914 0.126 0.000 2.568 243 V HA -0.159 3.961 4.120 -0.000 0.000 0.253 243 V C 0.368 176.509 176.094 0.078 0.000 1.072 243 V CA 1.626 63.994 62.300 0.114 0.000 1.084 243 V CB -0.164 31.725 31.823 0.110 0.000 0.676 243 V HN 0.033 nan 8.190 nan 0.000 0.469 244 K N 1.262 121.699 120.400 0.061 0.000 2.174 244 K HA 0.586 4.906 4.320 -0.000 0.000 0.275 244 K C 0.055 176.680 176.600 0.042 0.000 1.015 244 K CA 0.453 56.764 56.287 0.040 0.000 0.933 244 K CB 1.127 33.639 32.500 0.021 0.000 1.025 244 K HN 0.347 nan 8.250 nan 0.000 0.463 245 A N 2.533 125.379 122.820 0.042 0.000 2.545 245 A HA -0.039 4.281 4.320 -0.000 0.000 0.253 245 A C 0.966 178.550 177.584 -0.001 0.000 1.074 245 A CA 0.170 52.242 52.037 0.058 0.000 0.760 245 A CB -0.097 18.939 19.000 0.060 0.000 1.005 245 A HN 0.874 nan 8.150 nan 0.000 0.506 246 Q N 1.777 121.557 119.800 -0.033 0.000 2.398 246 Q HA 0.140 4.480 4.340 -0.000 0.000 0.204 246 Q C -1.024 174.610 176.000 -0.609 0.000 0.932 246 Q CA 0.699 56.307 55.803 -0.324 0.000 0.916 246 Q CB 0.147 28.622 28.738 -0.438 0.000 1.024 246 Q HN 0.721 nan 8.270 nan 0.000 0.504 247 F N 0.357 120.337 119.950 0.050 0.000 2.507 247 F HA 0.435 4.962 4.527 -0.000 0.000 0.328 247 F C -0.911 174.907 175.800 0.031 0.000 1.136 247 F CA -1.015 57.013 58.000 0.046 0.000 0.930 247 F CB 1.985 41.022 39.000 0.062 0.000 1.166 247 F HN -0.340 nan 8.300 nan 0.000 0.436 248 V N 4.936 124.937 119.914 0.146 0.000 2.378 248 V HA 0.342 4.462 4.120 -0.000 0.000 0.288 248 V C -0.638 175.503 176.094 0.078 0.000 1.016 248 V CA -0.736 61.614 62.300 0.084 0.000 0.840 248 V CB 1.731 33.577 31.823 0.038 0.000 0.994 248 V HN 0.552 nan 8.190 nan 0.000 0.431 249 L N 7.286 128.545 121.223 0.061 0.000 2.281 249 L HA 0.561 4.901 4.340 -0.000 0.000 0.285 249 L C 0.164 177.058 176.870 0.041 0.000 1.074 249 L CA 0.515 55.386 54.840 0.050 0.000 0.817 249 L CB 0.421 42.507 42.059 0.046 0.000 1.168 249 L HN 0.592 nan 8.230 nan 0.000 0.434 250 R N 3.482 124.008 120.500 0.044 0.000 2.832 250 R HA 0.630 4.970 4.340 -0.000 0.000 0.271 250 R C 1.023 177.357 176.300 0.057 0.000 0.996 250 R CA -0.232 55.897 56.100 0.048 0.000 0.977 250 R CB 1.474 31.801 30.300 0.046 0.000 1.168 250 R HN 0.792 nan 8.270 nan 0.000 0.482 251 A N 1.011 123.873 122.820 0.069 0.000 1.958 251 A HA -0.251 4.069 4.320 -0.000 0.000 0.221 251 A C 2.004 179.637 177.584 0.081 0.000 1.178 251 A CA 2.458 54.545 52.037 0.082 0.000 0.642 251 A CB -0.815 18.233 19.000 0.081 0.000 0.816 251 A HN 0.838 nan 8.150 nan 0.000 0.453 252 S N 0.235 115.983 115.700 0.079 0.000 2.399 252 S HA -0.179 4.291 4.470 -0.000 0.000 0.231 252 S C 1.182 175.839 174.600 0.096 0.000 1.022 252 S CA 1.355 59.621 58.200 0.109 0.000 0.983 252 S CB -0.570 62.693 63.200 0.104 0.000 0.803 252 S HN 0.565 nan 8.310 nan 0.000 0.480 253 D N 1.677 122.090 120.400 0.023 0.000 2.378 253 D HA 0.059 4.699 4.640 -0.000 0.000 0.222 253 D C 1.154 177.330 176.300 -0.206 0.000 0.980 253 D CA 0.551 54.502 54.000 -0.081 0.000 0.907 253 D CB -0.229 40.549 40.800 -0.037 0.000 0.899 253 D HN 0.472 nan 8.370 nan 0.000 0.527 254 L N 0.732 121.893 121.223 -0.104 0.000 2.685 254 L HA 0.088 4.428 4.340 -0.000 0.000 0.233 254 L C 1.708 178.545 176.870 -0.056 0.000 1.173 254 L CA -0.151 54.626 54.840 -0.104 0.000 0.961 254 L CB -0.357 41.728 42.059 0.044 0.000 1.217 254 L HN 0.074 nan 8.230 nan 0.000 0.478 255 H N -0.669 118.418 119.070 0.029 0.000 2.357 255 H HA -0.088 4.468 4.556 -0.000 0.000 0.301 255 H C 1.482 176.820 175.328 0.018 0.000 1.082 255 H CA 1.392 57.460 56.048 0.033 0.000 1.342 255 H CB -0.429 29.346 29.762 0.022 0.000 1.389 255 H HN 0.327 nan 8.280 nan 0.000 0.511 256 N N 1.245 119.895 118.700 -0.084 0.000 2.451 256 N HA 0.241 4.981 4.740 -0.000 0.000 0.264 256 N C -0.508 174.948 175.510 -0.090 0.000 1.167 256 N CA 0.263 53.332 53.050 0.030 0.000 0.898 256 N CB 0.163 38.702 38.487 0.086 0.000 1.176 256 N HN 0.518 nan 8.380 nan 0.000 0.507 257 A N 0.860 123.612 122.820 -0.114 0.000 2.306 257 A HA 0.404 4.724 4.320 -0.000 0.000 0.314 257 A C 0.183 177.710 177.584 -0.094 0.000 1.164 257 A CA -0.714 51.210 52.037 -0.187 0.000 0.822 257 A CB 1.007 19.763 19.000 -0.406 0.000 1.130 257 A HN 0.306 nan 8.150 nan 0.000 0.496 258 K N 1.312 121.653 120.400 -0.098 0.000 2.469 258 K HA 0.190 4.510 4.320 -0.000 0.000 0.274 258 K C 1.405 178.044 176.600 0.065 0.000 0.983 258 K CA 0.368 56.635 56.287 -0.034 0.000 0.974 258 K CB 0.482 32.942 32.500 -0.067 0.000 0.913 258 K HN 0.746 nan 8.250 nan 0.000 0.493 259 A N 3.402 126.262 122.820 0.066 0.000 1.859 259 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 259 A C 1.795 179.431 177.584 0.087 0.000 1.198 259 A CA 2.160 54.251 52.037 0.091 0.000 0.629 259 A CB -0.774 18.235 19.000 0.016 0.000 0.830 259 A HN 0.999 nan 8.150 nan 0.000 0.446 260 N N -0.362 118.343 118.700 0.008 0.000 2.443 260 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 260 N C 0.959 176.444 175.510 -0.041 0.000 1.037 260 N CA 0.700 53.723 53.050 -0.045 0.000 0.896 260 N CB -0.600 37.844 38.487 -0.072 0.000 0.959 260 N HN 0.581 nan 8.380 nan 0.000 0.442 261 M N 0.930 120.535 119.600 0.008 0.000 2.246 261 M HA -0.025 4.455 4.480 -0.000 0.000 0.327 261 M C -0.452 175.871 176.300 0.038 0.000 1.090 261 M CA 0.848 56.132 55.300 -0.028 0.000 1.087 261 M CB 0.393 32.896 32.600 -0.161 0.000 1.587 261 M HN -0.075 nan 8.290 nan 0.000 0.444 262 K N 3.483 123.871 120.400 -0.019 0.000 2.507 262 K HA 0.405 4.725 4.320 -0.000 0.000 0.251 262 K C -1.600 175.048 176.600 0.080 0.000 0.943 262 K CA -0.594 55.696 56.287 0.004 0.000 0.794 262 K CB 2.095 34.490 32.500 -0.175 0.000 1.188 262 K HN 0.502 nan 8.250 nan 0.000 0.428 263 V N 4.904 124.901 119.914 0.138 0.000 2.408 263 V HA 0.342 4.462 4.120 -0.000 0.000 0.267 263 V C 0.482 176.713 176.094 0.228 0.000 1.047 263 V CA -0.549 61.851 62.300 0.168 0.000 0.937 263 V CB 0.495 32.435 31.823 0.196 0.000 0.999 263 V HN 0.501 nan 8.190 nan 0.000 0.472 264 L N 4.300 125.647 121.223 0.206 0.000 2.332 264 L HA 0.744 5.084 4.340 -0.000 0.000 0.269 264 L C -0.611 176.250 176.870 -0.016 0.000 1.016 264 L CA -0.836 54.105 54.840 0.167 0.000 0.809 264 L CB 1.879 44.076 42.059 0.229 0.000 1.280 264 L HN 0.765 nan 8.230 nan 0.000 0.447 265 H N 1.232 120.154 119.070 -0.248 0.000 3.143 265 H HA 0.205 4.760 4.556 -0.000 0.000 0.303 265 H C -2.801 172.380 175.328 -0.244 0.000 1.109 265 H CA -0.780 55.026 56.048 -0.403 0.000 1.494 265 H CB 1.996 31.582 29.762 -0.294 0.000 2.132 265 H HN 0.176 nan 8.280 nan 0.000 0.433 266 P HA 0.011 nan 4.420 nan 0.000 0.267 266 P C 1.014 178.207 177.300 -0.179 0.000 1.205 266 P CA -0.034 62.957 63.100 -0.183 0.000 0.765 266 P CB 1.128 32.762 31.700 -0.110 0.000 0.828 267 L N 2.714 123.971 121.223 0.058 0.000 2.447 267 L HA -0.080 4.260 4.340 -0.000 0.000 0.225 267 L C -1.049 175.932 176.870 0.185 0.000 1.148 267 L CA 0.574 55.520 54.840 0.176 0.000 0.808 267 L CB -1.751 40.406 42.059 0.163 0.000 0.928 267 L HN 0.316 nan 8.230 nan 0.000 0.448 268 P HA 0.058 nan 4.420 nan 0.000 0.268 268 P C -0.590 176.833 177.300 0.206 0.000 1.485 268 P CA 0.056 63.234 63.100 0.129 0.000 1.102 268 P CB 0.050 31.804 31.700 0.090 0.000 1.501 269 R N 1.229 121.795 120.500 0.110 0.000 2.486 269 R HA 0.638 4.978 4.340 -0.000 0.000 0.286 269 R C -1.118 175.164 176.300 -0.030 0.000 0.999 269 R CA -0.903 55.175 56.100 -0.037 0.000 0.993 269 R CB 0.960 30.988 30.300 -0.454 0.000 1.084 269 R HN 0.044 nan 8.270 nan 0.000 0.487 270 V N 3.246 123.145 119.914 -0.025 0.000 2.464 270 V HA 0.100 4.220 4.120 -0.000 0.000 0.255 270 V C -0.471 175.612 176.094 -0.019 0.000 0.946 270 V CA 0.252 62.547 62.300 -0.007 0.000 0.988 270 V CB -0.041 31.796 31.823 0.023 0.000 1.210 270 V HN 1.146 nan 8.190 nan 0.000 0.523 271 D N 0.613 120.984 120.400 -0.048 0.000 2.792 271 D HA -0.307 4.333 4.640 -0.000 0.000 0.192 271 D C 0.731 177.005 176.300 -0.045 0.000 1.007 271 D CA 1.841 55.817 54.000 -0.040 0.000 1.020 271 D CB -0.956 39.837 40.800 -0.013 0.000 1.089 271 D HN 0.491 nan 8.370 nan 0.000 0.438 272 E N 0.309 120.474 120.200 -0.058 0.000 2.118 272 E HA 0.099 4.449 4.350 -0.000 0.000 0.195 272 E C 0.718 177.276 176.600 -0.070 0.000 0.992 272 E CA 1.567 57.950 56.400 -0.029 0.000 0.804 272 E CB 0.020 29.711 29.700 -0.015 0.000 0.741 272 E HN 0.667 nan 8.360 nan 0.000 0.458 273 I N 0.664 121.129 120.570 -0.175 0.000 2.389 273 I HA 0.346 4.516 4.170 -0.000 0.000 0.288 273 I C -0.415 175.640 176.117 -0.104 0.000 0.999 273 I CA -1.166 60.038 61.300 -0.159 0.000 1.129 273 I CB 1.642 39.442 38.000 -0.333 0.000 1.288 273 I HN -0.048 nan 8.210 nan 0.000 0.444 274 A N 3.738 126.542 122.820 -0.027 0.000 2.440 274 A HA 0.271 4.591 4.320 -0.000 0.000 0.251 274 A C 1.477 179.078 177.584 0.028 0.000 1.089 274 A CA 0.049 52.087 52.037 0.002 0.000 0.779 274 A CB 0.264 19.278 19.000 0.023 0.000 1.022 274 A HN 0.913 nan 8.150 nan 0.000 0.492 275 T N -0.280 114.295 114.554 0.035 0.000 2.869 275 T HA -0.214 4.136 4.350 -0.000 0.000 0.270 275 T C 1.018 175.776 174.700 0.097 0.000 1.082 275 T CA 1.692 63.837 62.100 0.075 0.000 1.123 275 T CB -0.473 68.434 68.868 0.066 0.000 0.856 275 T HN 0.786 nan 8.240 nan 0.000 0.499 276 D N 1.148 121.593 120.400 0.075 0.000 2.371 276 D HA -0.044 4.596 4.640 -0.000 0.000 0.221 276 D C 1.766 178.123 176.300 0.095 0.000 0.986 276 D CA 0.275 54.321 54.000 0.076 0.000 0.899 276 D CB -0.381 40.455 40.800 0.059 0.000 0.902 276 D HN 0.471 nan 8.370 nan 0.000 0.530 277 V N 0.922 120.907 119.914 0.119 0.000 2.649 277 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 277 V C 1.623 177.817 176.094 0.166 0.000 1.054 277 V CA 1.279 63.666 62.300 0.145 0.000 1.073 277 V CB -0.455 31.471 31.823 0.172 0.000 0.699 277 V HN 0.002 nan 8.190 nan 0.000 0.463 278 D N 0.631 121.159 120.400 0.213 0.000 2.203 278 D HA -0.245 4.395 4.640 -0.000 0.000 0.199 278 D C 2.064 178.438 176.300 0.124 0.000 0.997 278 D CA 1.508 55.643 54.000 0.225 0.000 0.863 278 D CB -0.178 40.797 40.800 0.292 0.000 0.928 278 D HN 0.436 nan 8.370 nan 0.000 0.458 279 K N 0.348 120.807 120.400 0.100 0.000 2.314 279 K HA -0.017 4.303 4.320 -0.000 0.000 0.198 279 K C 0.453 177.082 176.600 0.049 0.000 1.045 279 K CA 0.320 56.647 56.287 0.065 0.000 0.988 279 K CB 0.177 32.711 32.500 0.056 0.000 0.783 279 K HN 0.255 nan 8.250 nan 0.000 0.484 280 T N -0.595 113.995 114.554 0.060 0.000 2.856 280 T HA 0.126 4.476 4.350 -0.000 0.000 0.306 280 T C -1.948 172.755 174.700 0.005 0.000 1.062 280 T CA -1.411 60.711 62.100 0.036 0.000 1.083 280 T CB 0.995 69.919 68.868 0.094 0.000 0.984 280 T HN -0.071 nan 8.240 nan 0.000 0.542 281 P HA 0.008 nan 4.420 nan 0.000 0.230 281 P C 1.081 178.341 177.300 -0.066 0.000 1.158 281 P CA 0.670 63.713 63.100 -0.095 0.000 0.769 281 P CB 0.005 31.576 31.700 -0.215 0.000 0.807 282 H N -0.810 118.303 119.070 0.071 0.000 2.512 282 H HA 0.273 4.829 4.556 0.000 0.000 0.279 282 H C 0.920 176.293 175.328 0.076 0.000 0.999 282 H CA 0.069 56.149 56.048 0.054 0.000 1.283 282 H CB -0.388 29.391 29.762 0.029 0.000 1.421 282 H HN 0.036 nan 8.280 nan 0.000 0.554 283 A N 0.541 123.438 122.820 0.129 0.000 2.488 283 A HA 0.049 4.369 4.320 -0.000 0.000 0.249 283 A C 0.301 177.825 177.584 -0.100 0.000 1.083 283 A CA -0.027 51.920 52.037 -0.150 0.000 0.768 283 A CB -0.090 18.760 19.000 -0.251 0.000 1.017 283 A HN 0.686 nan 8.150 nan 0.000 0.496 284 W N 3.314 124.266 121.300 -0.580 0.000 1.497 284 W HA 0.047 4.707 4.660 -0.000 0.000 0.221 284 W C 0.097 176.427 176.519 -0.314 0.000 0.795 284 W CA 0.066 57.215 57.345 -0.326 0.000 1.057 284 W CB 0.156 29.548 29.460 -0.113 0.000 0.935 284 W HN 1.059 nan 8.180 nan 0.000 0.468 285 Y N -1.693 118.558 120.300 -0.081 0.000 2.497 285 Y HA -0.006 4.544 4.550 -0.000 0.000 0.292 285 Y C 1.536 177.277 175.900 -0.264 0.000 1.137 285 Y CA 0.610 58.592 58.100 -0.196 0.000 1.285 285 Y CB -1.580 36.695 38.460 -0.307 0.000 0.991 285 Y HN -0.221 nan 8.280 nan 0.000 0.556 286 F N 1.272 121.189 119.950 -0.055 0.000 2.317 286 F HA -0.048 4.479 4.527 0.000 0.000 0.293 286 F C 2.342 178.047 175.800 -0.159 0.000 1.085 286 F CA 0.566 58.542 58.000 -0.040 0.000 1.390 286 F CB -0.720 38.245 39.000 -0.058 0.000 1.077 286 F HN 0.087 nan 8.300 nan 0.000 0.517 287 Q N 0.775 120.426 119.800 -0.248 0.000 2.230 287 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 287 Q C 1.954 177.911 176.000 -0.072 0.000 0.963 287 Q CA 1.269 56.866 55.803 -0.343 0.000 0.866 287 Q CB -1.030 27.096 28.738 -1.020 0.000 0.931 287 Q HN 0.587 nan 8.270 nan 0.000 0.452 288 Q N 1.042 120.842 119.800 -0.001 0.000 2.084 288 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 288 Q C 1.993 178.091 176.000 0.163 0.000 0.978 288 Q CA 1.596 57.515 55.803 0.194 0.000 0.844 288 Q CB -0.132 28.743 28.738 0.229 0.000 0.898 288 Q HN 0.404 nan 8.270 nan 0.000 0.426 289 A N 0.539 123.438 122.820 0.132 0.000 1.930 289 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 289 A C 2.259 179.879 177.584 0.060 0.000 1.175 289 A CA 1.387 53.490 52.037 0.111 0.000 0.627 289 A CB -1.114 17.982 19.000 0.160 0.000 0.815 289 A HN 0.605 nan 8.150 nan 0.000 0.443 290 G N -0.295 108.546 108.800 0.068 0.000 2.471 290 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 290 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 290 G C 1.253 176.160 174.900 0.012 0.000 1.125 290 G CA 0.945 46.059 45.100 0.023 0.000 0.775 290 G HN 0.731 nan 8.290 nan 0.000 0.548 291 N N 0.290 119.088 118.700 0.164 0.000 2.457 291 N HA 0.015 4.755 4.740 -0.000 0.000 0.180 291 N C 2.289 177.788 175.510 -0.018 0.000 1.050 291 N CA 0.290 53.507 53.050 0.278 0.000 0.906 291 N CB 0.010 38.812 38.487 0.524 0.000 0.968 291 N HN 0.307 nan 8.380 nan 0.000 0.445 292 G N 1.520 110.277 108.800 -0.071 0.000 2.462 292 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 292 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 292 G C 1.379 176.106 174.900 -0.288 0.000 1.121 292 G CA 0.406 45.413 45.100 -0.155 0.000 0.758 292 G HN 0.144 nan 8.290 nan 0.000 0.559 293 I N 0.472 120.798 120.570 -0.408 0.000 2.202 293 I HA -0.043 4.127 4.170 -0.000 0.000 0.242 293 I C 2.508 178.294 176.117 -0.553 0.000 1.091 293 I CA 0.840 61.813 61.300 -0.544 0.000 1.368 293 I CB -1.271 36.258 38.000 -0.786 0.000 1.058 293 I HN 0.106 nan 8.210 nan 0.000 0.410 294 F N 1.269 121.075 119.950 -0.240 0.000 2.146 294 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 294 F C 2.640 178.202 175.800 -0.397 0.000 1.096 294 F CA 1.111 58.902 58.000 -0.348 0.000 1.275 294 F CB -1.399 37.272 39.000 -0.548 0.000 1.008 294 F HN 0.009 nan 8.300 nan 0.000 0.480 295 A N 0.195 122.833 122.820 -0.304 0.000 1.929 295 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 295 A C 2.298 179.781 177.584 -0.168 0.000 1.176 295 A CA 1.173 53.073 52.037 -0.228 0.000 0.628 295 A CB -0.556 18.343 19.000 -0.169 0.000 0.816 295 A HN 0.301 nan 8.150 nan 0.000 0.444 296 R N -0.788 119.564 120.500 -0.246 0.000 2.153 296 R HA -0.024 4.316 4.340 -0.000 0.000 0.218 296 R C 2.325 178.559 176.300 -0.111 0.000 1.072 296 R CA 1.061 56.984 56.100 -0.294 0.000 0.990 296 R CB -0.182 29.734 30.300 -0.639 0.000 0.889 296 R HN 0.652 nan 8.270 nan 0.000 0.452 297 Q N 0.220 119.964 119.800 -0.094 0.000 2.046 297 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 297 Q C 2.242 178.252 176.000 0.015 0.000 0.975 297 Q CA 1.474 57.266 55.803 -0.019 0.000 0.836 297 Q CB -0.076 28.651 28.738 -0.017 0.000 0.896 297 Q HN 0.322 nan 8.270 nan 0.000 0.428 298 A N 0.947 123.768 122.820 0.001 0.000 1.883 298 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 298 A C 2.040 179.651 177.584 0.046 0.000 1.186 298 A CA 1.346 53.399 52.037 0.026 0.000 0.624 298 A CB -0.768 18.240 19.000 0.014 0.000 0.822 298 A HN 0.356 nan 8.150 nan 0.000 0.444 299 L N -0.255 120.992 121.223 0.041 0.000 2.042 299 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 299 L C 2.330 179.263 176.870 0.105 0.000 1.076 299 L CA 1.756 56.643 54.840 0.078 0.000 0.749 299 L CB -0.492 41.620 42.059 0.089 0.000 0.893 299 L HN 0.423 nan 8.230 nan 0.000 0.432 300 L N -1.023 120.272 121.223 0.121 0.000 2.093 300 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 300 L C 2.638 179.561 176.870 0.089 0.000 1.085 300 L CA 1.044 55.956 54.840 0.120 0.000 0.755 300 L CB -0.925 41.215 42.059 0.135 0.000 0.904 300 L HN 0.349 nan 8.230 nan 0.000 0.435 301 A N 0.319 123.186 122.820 0.079 0.000 1.877 301 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 301 A C 2.246 179.888 177.584 0.097 0.000 1.186 301 A CA 1.401 53.484 52.037 0.078 0.000 0.620 301 A CB -0.682 18.356 19.000 0.063 0.000 0.822 301 A HN 0.343 nan 8.150 nan 0.000 0.443 302 L N -0.584 120.695 121.223 0.093 0.000 2.056 302 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 302 L C 2.421 179.374 176.870 0.138 0.000 1.078 302 L CA 0.929 55.836 54.840 0.110 0.000 0.749 302 L CB -0.487 41.626 42.059 0.090 0.000 0.901 302 L HN 0.232 nan 8.230 nan 0.000 0.433 303 V N -0.269 119.699 119.914 0.091 0.000 2.548 303 V HA -0.172 3.948 4.120 -0.000 0.000 0.249 303 V C 1.963 178.049 176.094 -0.013 0.000 1.055 303 V CA 1.311 63.626 62.300 0.026 0.000 1.065 303 V CB -0.105 31.726 31.823 0.012 0.000 0.681 303 V HN 0.374 nan 8.190 nan 0.000 0.462 304 L N -0.874 120.393 121.223 0.073 0.000 2.664 304 L HA 0.295 4.635 4.340 -0.000 0.000 0.233 304 L C 0.719 177.729 176.870 0.233 0.000 1.113 304 L CA 0.196 55.089 54.840 0.089 0.000 0.896 304 L CB 0.159 42.254 42.059 0.060 0.000 1.163 304 L HN 0.291 nan 8.230 nan 0.000 0.497 305 N N 0.437 119.297 118.700 0.266 0.000 2.314 305 N HA 0.184 4.924 4.740 -0.000 0.000 0.294 305 N C 0.453 176.056 175.510 0.156 0.000 1.029 305 N CA -0.253 52.915 53.050 0.196 0.000 0.845 305 N CB 2.297 40.843 38.487 0.097 0.000 1.321 305 N HN -0.014 nan 8.380 nan 0.000 0.481 306 R N 1.660 122.067 120.500 -0.155 0.000 2.066 306 R HA -0.011 4.329 4.340 -0.000 0.000 0.232 306 R C -0.383 175.769 176.300 -0.247 0.000 1.131 306 R CA 0.997 56.728 56.100 -0.615 0.000 0.955 306 R CB 0.112 29.924 30.300 -0.814 0.000 0.851 306 R HN 0.623 nan 8.270 nan 0.000 0.432 307 D N 1.173 121.494 120.400 -0.133 0.000 2.350 307 D HA 0.082 4.722 4.640 -0.000 0.000 0.249 307 D C -0.057 176.230 176.300 -0.022 0.000 1.119 307 D CA -0.029 53.929 54.000 -0.069 0.000 0.886 307 D CB 1.149 41.919 40.800 -0.050 0.000 1.195 307 D HN 0.122 nan 8.370 nan 0.000 0.437 308 L N 1.396 122.613 121.223 -0.010 0.000 2.483 308 L HA 0.000 4.340 4.340 -0.000 0.000 0.276 308 L C 0.389 177.269 176.870 0.016 0.000 1.213 308 L CA -0.391 54.456 54.840 0.013 0.000 0.843 308 L CB 0.508 42.576 42.059 0.015 0.000 1.107 308 L HN 0.061 nan 8.230 nan 0.000 0.487 309 V N 4.568 124.498 119.914 0.028 0.000 2.585 309 V HA 0.033 4.153 4.120 -0.000 0.000 0.296 309 V C 0.719 176.828 176.094 0.025 0.000 1.035 309 V CA -0.020 62.297 62.300 0.028 0.000 1.084 309 V CB 0.750 32.596 31.823 0.038 0.000 0.953 309 V HN 0.462 nan 8.190 nan 0.000 0.483 310 L N 0.000 121.235 121.223 0.020 0.000 2.949 310 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 310 L CA 0.000 54.851 54.840 0.018 0.000 0.813 310 L CB 0.000 42.067 42.059 0.013 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502