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 1ekx_1_A 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 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.002 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 N N 1.929 120.632 118.700 0.005 0.000 2.401 2 N HA 0.362 5.102 4.740 0.000 0.000 0.255 2 N C -1.246 174.312 175.510 0.079 0.000 1.110 2 N CA -1.691 51.382 53.050 0.037 0.000 0.949 2 N CB 1.048 39.546 38.487 0.020 0.000 1.110 2 N HN 0.400 nan 8.380 nan 0.000 0.490 3 P HA -0.080 nan 4.420 nan 0.000 0.226 3 P C 0.652 178.000 177.300 0.080 0.000 1.153 3 P CA 0.883 64.023 63.100 0.068 0.000 0.777 3 P CB 0.329 32.060 31.700 0.051 0.000 0.794 4 L N -2.351 118.932 121.223 0.099 0.000 2.640 4 L HA 0.211 4.551 4.340 0.000 0.000 0.230 4 L C 0.866 177.811 176.870 0.126 0.000 1.123 4 L CA -0.745 54.152 54.840 0.094 0.000 0.900 4 L CB -0.553 41.562 42.059 0.093 0.000 1.146 4 L HN -0.127 nan 8.230 nan 0.000 0.484 5 Y N 3.004 123.309 120.300 0.008 0.000 2.632 5 Y HA -0.056 4.494 4.550 0.000 0.000 0.329 5 Y C 1.029 176.916 175.900 -0.021 0.000 1.174 5 Y CA -0.231 57.869 58.100 0.000 0.000 1.469 5 Y CB 0.237 38.699 38.460 0.003 0.000 1.242 5 Y HN 0.208 nan 8.280 nan 0.000 0.540 6 Q N 2.120 121.644 119.800 -0.460 0.000 2.480 6 Q HA -0.291 4.049 4.340 0.000 0.000 0.265 6 Q C -0.628 175.182 176.000 -0.317 0.000 1.072 6 Q CA 1.109 56.625 55.803 -0.479 0.000 1.018 6 Q CB -1.296 27.025 28.738 -0.695 0.000 1.433 6 Q HN 0.761 nan 8.270 nan 0.000 0.513 7 K N 0.719 121.004 120.400 -0.193 0.000 2.130 7 K HA 0.317 4.637 4.320 0.000 0.000 0.268 7 K C 0.069 176.580 176.600 -0.148 0.000 0.983 7 K CA -0.749 55.438 56.287 -0.167 0.000 0.893 7 K CB 0.823 33.301 32.500 -0.036 0.000 1.066 7 K HN 0.103 nan 8.250 nan 0.000 0.450 8 H N 2.431 121.493 119.070 -0.013 0.000 2.732 8 H HA 0.120 4.677 4.556 0.000 0.000 0.351 8 H C 0.043 175.382 175.328 0.018 0.000 1.090 8 H CA 0.145 56.190 56.048 -0.005 0.000 1.431 8 H CB 0.683 30.437 29.762 -0.015 0.000 1.447 8 H HN 0.268 nan 8.280 nan 0.000 0.582 9 I N 5.306 125.973 120.570 0.162 0.000 2.555 9 I HA 0.017 4.187 4.170 0.000 0.000 0.275 9 I C 0.739 176.922 176.117 0.110 0.000 1.082 9 I CA -0.103 61.272 61.300 0.126 0.000 1.167 9 I CB 0.417 38.496 38.000 0.133 0.000 1.312 9 I HN 0.468 nan 8.210 nan 0.000 0.493 10 I N 1.364 121.988 120.570 0.090 0.000 3.445 10 I HA 0.142 4.313 4.170 0.000 0.000 0.288 10 I C 1.029 177.188 176.117 0.071 0.000 1.198 10 I CA 0.712 62.048 61.300 0.060 0.000 1.417 10 I CB 0.186 38.198 38.000 0.019 0.000 1.205 10 I HN 0.414 nan 8.210 nan 0.000 0.448 11 S N 0.188 115.933 115.700 0.075 0.000 2.564 11 S HA 0.486 4.956 4.470 0.000 0.000 0.274 11 S C 0.669 175.322 174.600 0.089 0.000 1.124 11 S CA -0.578 57.672 58.200 0.082 0.000 0.869 11 S CB 1.537 64.772 63.200 0.059 0.000 1.105 11 S HN 0.006 nan 8.310 nan 0.000 0.472 12 I N 3.347 123.978 120.570 0.101 0.000 2.493 12 I HA -0.090 4.080 4.170 0.000 0.000 0.254 12 I C 2.362 178.527 176.117 0.079 0.000 1.160 12 I CA 1.034 62.394 61.300 0.099 0.000 1.445 12 I CB -1.232 36.835 38.000 0.111 0.000 1.086 12 I HN 0.787 nan 8.210 nan 0.000 0.433 13 N N 1.145 119.889 118.700 0.073 0.000 2.272 13 N HA -0.193 4.547 4.740 0.000 0.000 0.185 13 N C 0.774 176.310 175.510 0.042 0.000 1.014 13 N CA 1.094 54.177 53.050 0.055 0.000 0.870 13 N CB 0.162 38.681 38.487 0.053 0.000 0.975 13 N HN 0.322 nan 8.380 nan 0.000 0.433 14 D N 0.288 120.715 120.400 0.046 0.000 2.349 14 D HA 0.107 4.747 4.640 0.000 0.000 0.224 14 D C 0.226 176.551 176.300 0.042 0.000 1.029 14 D CA 0.293 54.317 54.000 0.040 0.000 0.879 14 D CB 0.496 41.323 40.800 0.045 0.000 0.906 14 D HN 0.317 nan 8.370 nan 0.000 0.528 15 L N 0.533 121.785 121.223 0.049 0.000 2.334 15 L HA 0.312 4.652 4.340 0.000 0.000 0.273 15 L C 0.722 177.609 176.870 0.029 0.000 1.013 15 L CA -0.780 54.089 54.840 0.048 0.000 0.816 15 L CB 1.876 43.977 42.059 0.070 0.000 1.278 15 L HN -0.162 nan 8.230 nan 0.000 0.431 16 S N 1.141 116.851 115.700 0.016 0.000 2.693 16 S HA 0.342 4.812 4.470 0.000 0.000 0.276 16 S C 0.918 175.489 174.600 -0.048 0.000 1.192 16 S CA -0.708 57.481 58.200 -0.019 0.000 0.994 16 S CB 1.804 64.993 63.200 -0.018 0.000 1.012 16 S HN 0.732 nan 8.310 nan 0.000 0.550 17 R N 0.483 120.898 120.500 -0.141 0.000 2.096 17 R HA -0.180 4.161 4.340 0.000 0.000 0.240 17 R C 1.018 177.250 176.300 -0.114 0.000 1.139 17 R CA 2.321 58.252 56.100 -0.282 0.000 0.952 17 R CB -0.812 29.201 30.300 -0.479 0.000 0.854 17 R HN 0.774 nan 8.270 nan 0.000 0.436 18 D N 0.577 120.939 120.400 -0.062 0.000 2.123 18 D HA -0.159 4.481 4.640 0.000 0.000 0.196 18 D C 1.537 177.859 176.300 0.036 0.000 0.992 18 D CA 1.321 55.320 54.000 -0.002 0.000 0.833 18 D CB -0.421 40.378 40.800 -0.000 0.000 0.954 18 D HN 0.313 nan 8.370 nan 0.000 0.455 19 D N 0.265 120.688 120.400 0.037 0.000 2.117 19 D HA -0.089 4.551 4.640 0.000 0.000 0.197 19 D C 2.405 178.762 176.300 0.094 0.000 0.987 19 D CA 0.355 54.392 54.000 0.062 0.000 0.829 19 D CB -0.286 40.550 40.800 0.060 0.000 0.961 19 D HN 0.253 nan 8.370 nan 0.000 0.460 20 L N 0.598 121.886 121.223 0.109 0.000 2.046 20 L HA -0.164 4.176 4.340 0.000 0.000 0.208 20 L C 2.038 179.027 176.870 0.198 0.000 1.077 20 L CA 1.080 56.024 54.840 0.174 0.000 0.747 20 L CB -0.484 41.724 42.059 0.249 0.000 0.896 20 L HN 0.030 nan 8.230 nan 0.000 0.432 21 N N -0.156 118.657 118.700 0.189 0.000 2.166 21 N HA -0.212 4.528 4.740 0.000 0.000 0.186 21 N C 1.792 177.383 175.510 0.136 0.000 1.019 21 N CA 0.765 53.923 53.050 0.181 0.000 0.856 21 N CB -0.076 38.505 38.487 0.156 0.000 0.993 21 N HN 0.136 nan 8.380 nan 0.000 0.426 22 L N 1.033 122.322 121.223 0.110 0.000 2.017 22 L HA -0.120 4.220 4.340 0.000 0.000 0.208 22 L C 1.897 178.832 176.870 0.109 0.000 1.073 22 L CA 1.402 56.300 54.840 0.095 0.000 0.745 22 L CB -0.465 41.641 42.059 0.078 0.000 0.894 22 L HN -0.035 nan 8.230 nan 0.000 0.432 23 V N -0.279 119.708 119.914 0.121 0.000 2.332 23 V HA -0.314 3.806 4.120 0.000 0.000 0.248 23 V C 2.598 178.786 176.094 0.156 0.000 1.055 23 V CA 1.993 64.369 62.300 0.126 0.000 1.038 23 V CB -0.649 31.250 31.823 0.127 0.000 0.651 23 V HN 0.444 nan 8.190 nan 0.000 0.450 24 L N -0.104 121.234 121.223 0.192 0.000 2.056 24 L HA -0.151 4.189 4.340 0.000 0.000 0.207 24 L C 2.755 179.768 176.870 0.238 0.000 1.078 24 L CA 1.699 56.701 54.840 0.271 0.000 0.749 24 L CB -0.875 41.321 42.059 0.227 0.000 0.901 24 L HN 0.398 nan 8.230 nan 0.000 0.433 25 A N -0.351 122.563 122.820 0.156 0.000 1.902 25 A HA -0.178 4.142 4.320 0.000 0.000 0.217 25 A C 2.314 179.967 177.584 0.115 0.000 1.181 25 A CA 2.206 54.314 52.037 0.118 0.000 0.623 25 A CB -0.806 18.246 19.000 0.087 0.000 0.818 25 A HN 0.379 nan 8.150 nan 0.000 0.443 26 T N 0.265 114.885 114.554 0.110 0.000 2.821 26 T HA 0.025 4.375 4.350 0.000 0.000 0.267 26 T C 2.171 176.931 174.700 0.100 0.000 1.046 26 T CA 1.376 63.531 62.100 0.092 0.000 1.139 26 T CB -0.357 68.561 68.868 0.084 0.000 0.871 26 T HN 0.582 nan 8.240 nan 0.000 0.454 27 A N 1.488 124.386 122.820 0.129 0.000 1.898 27 A HA 0.216 4.536 4.320 0.000 0.000 0.216 27 A C 2.659 180.327 177.584 0.140 0.000 1.181 27 A CA 1.679 53.776 52.037 0.100 0.000 0.620 27 A CB -1.095 17.913 19.000 0.012 0.000 0.819 27 A HN 0.492 nan 8.150 nan 0.000 0.442 28 A N -0.235 122.750 122.820 0.276 0.000 1.902 28 A HA -0.156 4.164 4.320 0.000 0.000 0.217 28 A C 2.111 179.732 177.584 0.061 0.000 1.181 28 A CA 1.801 53.956 52.037 0.197 0.000 0.623 28 A CB -0.357 18.733 19.000 0.148 0.000 0.818 28 A HN 0.361 nan 8.150 nan 0.000 0.443 29 K N -0.282 120.154 120.400 0.060 0.000 2.057 29 K HA -0.025 4.295 4.320 0.000 0.000 0.207 29 K C 1.880 178.493 176.600 0.020 0.000 1.049 29 K CA 1.180 57.486 56.287 0.033 0.000 0.931 29 K CB -0.621 31.902 32.500 0.039 0.000 0.714 29 K HN 0.542 nan 8.250 nan 0.000 0.440 30 L N 1.024 122.269 121.223 0.036 0.000 2.156 30 L HA -0.091 4.249 4.340 0.000 0.000 0.208 30 L C 2.610 179.492 176.870 0.019 0.000 1.095 30 L CA 0.968 55.838 54.840 0.049 0.000 0.770 30 L CB -0.284 41.829 42.059 0.089 0.000 0.914 30 L HN 0.163 nan 8.230 nan 0.000 0.439 31 K N 0.538 120.866 120.400 -0.119 0.000 2.097 31 K HA -0.165 4.155 4.320 0.000 0.000 0.205 31 K C 2.088 178.553 176.600 -0.225 0.000 1.050 31 K CA 1.236 57.249 56.287 -0.457 0.000 0.938 31 K CB 0.001 31.930 32.500 -0.952 0.000 0.718 31 K HN 0.264 nan 8.250 nan 0.000 0.442 32 A N 1.075 123.828 122.820 -0.111 0.000 1.854 32 A HA -0.029 4.291 4.320 0.000 0.000 0.214 32 A C 0.506 178.077 177.584 -0.022 0.000 1.192 32 A CA 1.023 53.026 52.037 -0.056 0.000 0.611 32 A CB -0.062 18.921 19.000 -0.029 0.000 0.832 32 A HN 0.338 nan 8.150 nan 0.000 0.442 33 N N 0.308 119.006 118.700 -0.004 0.000 2.519 33 N HA 0.350 5.090 4.740 0.000 0.000 0.286 33 N C -3.225 172.302 175.510 0.030 0.000 1.079 33 N CA -1.038 52.020 53.050 0.014 0.000 0.878 33 N CB 1.830 40.324 38.487 0.012 0.000 1.375 33 N HN 0.066 nan 8.380 nan 0.000 0.514 34 P HA 0.062 nan 4.420 nan 0.000 0.270 34 P C -0.678 176.646 177.300 0.040 0.000 1.223 34 P CA 0.063 63.194 63.100 0.052 0.000 0.785 34 P CB 0.811 32.545 31.700 0.057 0.000 0.923 35 Q N 1.805 121.629 119.800 0.041 0.000 2.907 35 Q HA 0.184 4.524 4.340 0.000 0.000 0.262 35 Q C -1.819 174.197 176.000 0.028 0.000 0.997 35 Q CA -1.505 54.317 55.803 0.031 0.000 0.797 35 Q CB 1.311 30.068 28.738 0.031 0.000 1.228 35 Q HN 0.387 nan 8.270 nan 0.000 0.466 36 P HA -0.130 nan 4.420 nan 0.000 0.228 36 P C 0.354 177.659 177.300 0.008 0.000 1.151 36 P CA 1.164 64.277 63.100 0.022 0.000 0.770 36 P CB 0.529 32.242 31.700 0.021 0.000 0.786 37 E N -1.421 118.778 120.200 -0.002 0.000 2.603 37 E HA 0.108 4.458 4.350 0.000 0.000 0.211 37 E C 1.484 178.069 176.600 -0.025 0.000 0.995 37 E CA -0.439 55.946 56.400 -0.026 0.000 0.990 37 E CB -0.271 29.408 29.700 -0.034 0.000 1.036 37 E HN 0.118 nan 8.360 nan 0.000 0.475 38 L N 0.508 121.731 121.223 -0.001 0.000 2.043 38 L HA -0.128 4.212 4.340 0.000 0.000 0.212 38 L C 1.483 178.359 176.870 0.010 0.000 1.075 38 L CA 1.829 56.675 54.840 0.010 0.000 0.752 38 L CB -0.112 41.962 42.059 0.025 0.000 0.891 38 L HN 0.114 nan 8.230 nan 0.000 0.432 39 L N -0.411 120.815 121.223 0.005 0.000 2.984 39 L HA 0.183 4.523 4.340 0.000 0.000 0.246 39 L C 0.272 177.125 176.870 -0.028 0.000 1.268 39 L CA -0.588 54.258 54.840 0.011 0.000 1.054 39 L CB -0.143 41.933 42.059 0.028 0.000 1.393 39 L HN 0.003 nan 8.230 nan 0.000 0.532 40 K N 0.470 120.809 120.400 -0.102 0.000 2.469 40 K HA -0.010 4.310 4.320 0.000 0.000 0.274 40 K C 0.750 177.181 176.600 -0.282 0.000 0.983 40 K CA 0.720 56.855 56.287 -0.252 0.000 0.974 40 K CB 0.054 32.310 32.500 -0.407 0.000 0.913 40 K HN 0.225 nan 8.250 nan 0.000 0.493 41 H N -0.284 118.808 119.070 0.036 0.000 3.642 41 H HA -0.159 4.397 4.556 0.000 0.000 0.185 41 H C -0.620 174.731 175.328 0.037 0.000 0.992 41 H CA 1.010 57.079 56.048 0.035 0.000 1.216 41 H CB -1.136 28.646 29.762 0.034 0.000 1.055 41 H HN 0.431 nan 8.280 nan 0.000 0.351 42 K N 1.117 121.579 120.400 0.103 0.000 2.164 42 K HA 0.690 5.010 4.320 0.000 0.000 0.258 42 K C 0.280 176.915 176.600 0.058 0.000 0.951 42 K CA -0.790 55.545 56.287 0.080 0.000 0.844 42 K CB 2.826 35.362 32.500 0.061 0.000 1.099 42 K HN -0.062 nan 8.250 nan 0.000 0.435 43 V N 4.437 124.384 119.914 0.056 0.000 2.483 43 V HA 0.466 4.586 4.120 0.000 0.000 0.297 43 V C -0.119 175.995 176.094 0.033 0.000 1.027 43 V CA -0.798 61.529 62.300 0.044 0.000 0.855 43 V CB 1.420 33.278 31.823 0.058 0.000 0.995 43 V HN 0.588 nan 8.190 nan 0.000 0.424 44 I N 3.556 124.131 120.570 0.007 0.000 2.493 44 I HA 0.749 4.919 4.170 0.000 0.000 0.298 44 I C 0.454 176.557 176.117 -0.023 0.000 0.998 44 I CA -0.660 60.633 61.300 -0.012 0.000 1.137 44 I CB 2.019 39.999 38.000 -0.033 0.000 1.310 44 I HN 0.660 nan 8.210 nan 0.000 0.445 45 A N 3.817 126.619 122.820 -0.031 0.000 2.309 45 A HA 0.567 4.888 4.320 0.000 0.000 0.298 45 A C -0.132 177.386 177.584 -0.110 0.000 1.165 45 A CA -0.312 51.694 52.037 -0.051 0.000 0.821 45 A CB 0.945 19.928 19.000 -0.028 0.000 1.102 45 A HN 0.609 nan 8.150 nan 0.000 0.500 46 S N 1.455 117.077 115.700 -0.131 0.000 2.601 46 S HA 0.444 4.914 4.470 0.000 0.000 0.312 46 S C -0.968 173.510 174.600 -0.203 0.000 1.107 46 S CA -0.474 57.674 58.200 -0.085 0.000 1.129 46 S CB -0.257 62.933 63.200 -0.017 0.000 0.982 46 S HN 0.735 nan 8.310 nan 0.000 0.469 47 C N 6.294 125.413 119.300 -0.302 0.000 2.362 47 C HA 0.543 5.003 4.460 0.000 0.000 0.309 47 C C -0.787 173.948 174.990 -0.426 0.000 1.110 47 C CA -0.827 57.749 59.018 -0.738 0.000 1.485 47 C CB -1.550 25.857 27.740 -0.555 0.000 1.949 47 C HN 0.810 nan 8.230 nan 0.000 0.419 48 F N 2.197 121.896 119.950 -0.419 0.000 2.388 48 F HA 0.450 4.978 4.527 0.000 0.000 0.358 48 F C 0.537 176.306 175.800 -0.051 0.000 1.122 48 F CA -0.859 57.084 58.000 -0.095 0.000 1.056 48 F CB 0.748 39.714 39.000 -0.057 0.000 1.155 48 F HN 0.513 nan 8.300 nan 0.000 0.461 49 F N 0.710 120.738 119.950 0.130 0.000 2.727 49 F HA 0.178 4.706 4.527 0.001 0.000 0.302 49 F C 0.663 176.461 175.800 -0.003 0.000 1.097 49 F CA -0.139 57.897 58.000 0.060 0.000 1.330 49 F CB 0.019 38.952 39.000 -0.111 0.000 1.084 49 F HN 0.393 nan 8.300 nan 0.000 0.578 50 E N -0.473 119.847 120.200 0.200 0.000 2.456 50 E HA 0.739 5.089 4.350 0.000 0.000 0.276 50 E C -0.955 175.753 176.600 0.179 0.000 0.981 50 E CA -1.528 54.953 56.400 0.135 0.000 0.814 50 E CB 1.326 31.073 29.700 0.079 0.000 1.382 50 E HN -0.120 nan 8.360 nan 0.000 0.459 51 A N 0.694 123.589 122.820 0.125 0.000 2.425 51 A HA 0.498 4.818 4.320 0.000 0.000 0.242 51 A C -0.027 177.642 177.584 0.143 0.000 1.077 51 A CA 0.309 52.413 52.037 0.111 0.000 0.781 51 A CB 0.551 19.591 19.000 0.067 0.000 1.020 51 A HN 0.469 nan 8.150 nan 0.000 0.494 52 S N -0.282 115.469 115.700 0.084 0.000 2.542 52 S HA 0.548 5.018 4.470 0.000 0.000 0.276 52 S C 0.244 174.834 174.600 -0.016 0.000 1.148 52 S CA 0.125 58.366 58.200 0.070 0.000 0.886 52 S CB 1.272 64.516 63.200 0.074 0.000 1.109 52 S HN 0.763 nan 8.310 nan 0.000 0.458 53 T N 3.513 118.075 114.554 0.014 0.000 3.286 53 T HA 0.219 4.570 4.350 0.000 0.000 0.237 53 T C 1.744 176.439 174.700 -0.009 0.000 0.969 53 T CA 0.190 62.283 62.100 -0.012 0.000 1.298 53 T CB -0.240 68.632 68.868 0.007 0.000 1.053 53 T HN 0.540 nan 8.240 nan 0.000 0.402 54 R N 0.942 121.465 120.500 0.039 0.000 2.066 54 R HA 0.003 4.343 4.340 0.000 0.000 0.232 54 R C 2.649 178.987 176.300 0.062 0.000 1.131 54 R CA 1.823 57.950 56.100 0.044 0.000 0.955 54 R CB -0.609 29.735 30.300 0.074 0.000 0.851 54 R HN 0.267 nan 8.270 nan 0.000 0.432 55 T N 0.315 114.957 114.554 0.146 0.000 2.737 55 T HA -0.146 4.204 4.350 0.000 0.000 0.265 55 T C 1.766 176.613 174.700 0.244 0.000 1.038 55 T CA 1.268 63.529 62.100 0.269 0.000 1.144 55 T CB -0.158 68.995 68.868 0.475 0.000 0.866 55 T HN 0.241 nan 8.240 nan 0.000 0.434 56 R N 0.534 120.981 120.500 -0.088 0.000 2.066 56 R HA 0.040 4.380 4.340 0.000 0.000 0.232 56 R C 2.411 178.629 176.300 -0.137 0.000 1.131 56 R CA 1.096 56.925 56.100 -0.452 0.000 0.955 56 R CB -0.386 29.231 30.300 -1.137 0.000 0.851 56 R HN 0.349 nan 8.270 nan 0.000 0.432 57 L N 0.572 121.734 121.223 -0.102 0.000 2.093 57 L HA -0.151 4.189 4.340 0.000 0.000 0.208 57 L C 2.689 179.555 176.870 -0.006 0.000 1.085 57 L CA 1.542 56.353 54.840 -0.048 0.000 0.755 57 L CB -0.463 41.567 42.059 -0.049 0.000 0.904 57 L HN 0.366 nan 8.230 nan 0.000 0.435 58 S N -0.406 115.289 115.700 -0.009 0.000 2.368 58 S HA -0.172 4.298 4.470 0.000 0.000 0.224 58 S C 1.969 176.557 174.600 -0.019 0.000 1.029 58 S CA 0.739 58.908 58.200 -0.052 0.000 0.988 58 S CB -0.766 62.369 63.200 -0.109 0.000 0.838 58 S HN 0.202 nan 8.310 nan 0.000 0.462 59 F N 2.556 122.503 119.950 -0.005 0.000 2.095 59 F HA 0.027 4.553 4.527 -0.000 0.000 0.298 59 F C 2.658 178.440 175.800 -0.031 0.000 1.104 59 F CA 1.503 59.510 58.000 0.012 0.000 1.232 59 F CB -0.613 38.442 39.000 0.091 0.000 0.987 59 F HN 0.304 nan 8.300 nan 0.000 0.475 60 E N -1.194 119.104 120.200 0.164 0.000 2.106 60 E HA -0.164 4.186 4.350 0.000 0.000 0.192 60 E C 2.109 178.725 176.600 0.027 0.000 0.984 60 E CA 1.666 58.086 56.400 0.032 0.000 0.806 60 E CB -0.307 29.415 29.700 0.037 0.000 0.750 60 E HN 0.312 nan 8.360 nan 0.000 0.458 61 T N 0.583 115.186 114.554 0.082 0.000 2.746 61 T HA -0.117 4.233 4.350 0.000 0.000 0.267 61 T C 2.126 176.854 174.700 0.047 0.000 1.039 61 T CA 1.304 63.465 62.100 0.100 0.000 1.142 61 T CB -0.143 68.738 68.868 0.022 0.000 0.866 61 T HN 0.054 nan 8.240 nan 0.000 0.444 62 S N 1.355 117.057 115.700 0.004 0.000 2.368 62 S HA -0.071 4.399 4.470 0.000 0.000 0.225 62 S C 2.103 176.710 174.600 0.012 0.000 1.030 62 S CA 1.224 59.420 58.200 -0.007 0.000 0.999 62 S CB -0.406 62.777 63.200 -0.029 0.000 0.844 62 S HN 0.415 nan 8.310 nan 0.000 0.459 63 M N 0.588 120.177 119.600 -0.018 0.000 2.065 63 M HA -0.183 4.298 4.480 0.000 0.000 0.259 63 M C 2.073 178.298 176.300 -0.126 0.000 1.069 63 M CA 1.789 57.031 55.300 -0.095 0.000 1.110 63 M CB -0.672 31.807 32.600 -0.202 0.000 1.328 63 M HN 0.393 nan 8.290 nan 0.000 0.405 64 H N -0.603 118.484 119.070 0.029 0.000 2.353 64 H HA -0.026 4.530 4.556 0.000 0.000 0.300 64 H C 2.129 177.463 175.328 0.011 0.000 1.090 64 H CA 0.898 56.954 56.048 0.014 0.000 1.327 64 H CB 0.037 29.802 29.762 0.005 0.000 1.383 64 H HN 0.183 nan 8.280 nan 0.000 0.508 65 R N 0.597 121.169 120.500 0.120 0.000 2.193 65 R HA -0.063 4.277 4.340 0.000 0.000 0.229 65 R C 1.537 177.870 176.300 0.056 0.000 1.110 65 R CA 0.746 56.890 56.100 0.073 0.000 0.988 65 R CB -0.254 30.076 30.300 0.050 0.000 0.871 65 R HN 0.412 nan 8.270 nan 0.000 0.458 66 L N -0.694 120.556 121.223 0.045 0.000 2.607 66 L HA 0.220 4.560 4.340 0.000 0.000 0.228 66 L C 1.093 177.977 176.870 0.023 0.000 1.123 66 L CA 0.380 55.241 54.840 0.034 0.000 0.890 66 L CB 0.197 42.277 42.059 0.035 0.000 1.103 66 L HN 0.304 nan 8.230 nan 0.000 0.468 67 G N 0.269 109.090 108.800 0.034 0.000 2.159 67 G HA2 -0.269 3.691 3.960 0.000 0.000 0.256 67 G HA3 -0.269 3.691 3.960 0.000 0.000 0.256 67 G C 0.380 175.290 174.900 0.016 0.000 0.977 67 G CA 0.100 45.214 45.100 0.024 0.000 0.652 67 G HN 0.494 nan 8.290 nan 0.000 0.531 68 A N -0.324 122.501 122.820 0.008 0.000 2.287 68 A HA 0.858 5.178 4.320 0.000 0.000 0.273 68 A C 0.744 178.326 177.584 -0.004 0.000 1.091 68 A CA 0.763 52.798 52.037 -0.003 0.000 0.817 68 A CB 0.852 19.840 19.000 -0.019 0.000 1.069 68 A HN 0.923 nan 8.150 nan 0.000 0.492 69 S N -1.483 114.224 115.700 0.011 0.000 2.690 69 S HA 0.626 5.096 4.470 0.000 0.000 0.291 69 S C -0.661 173.928 174.600 -0.019 0.000 1.138 69 S CA -0.452 57.770 58.200 0.036 0.000 1.013 69 S CB 1.582 64.818 63.200 0.060 0.000 1.053 69 S HN 1.213 nan 8.310 nan 0.000 0.539 70 V N 2.252 122.172 119.914 0.009 0.000 2.841 70 V HA 0.842 4.962 4.120 0.000 0.000 0.310 70 V C -1.165 174.941 176.094 0.020 0.000 1.090 70 V CA -0.540 61.748 62.300 -0.020 0.000 0.930 70 V CB 1.760 33.534 31.823 -0.082 0.000 1.014 70 V HN 0.794 nan 8.190 nan 0.000 0.425 71 V N 3.440 123.359 119.914 0.009 0.000 3.040 71 V HA 1.167 5.287 4.120 0.000 0.000 0.312 71 V C 0.094 176.183 176.094 -0.009 0.000 1.115 71 V CA 0.254 62.567 62.300 0.023 0.000 0.998 71 V CB 1.193 33.042 31.823 0.044 0.000 1.042 71 V HN 2.021 nan 8.190 nan 0.000 0.433 72 G N 1.480 110.281 108.800 0.003 0.000 2.356 72 G HA2 0.550 4.510 3.960 0.000 0.000 0.266 72 G HA3 0.550 4.510 3.960 0.000 0.000 0.266 72 G C -1.511 173.378 174.900 -0.017 0.000 1.312 72 G CA -0.026 44.999 45.100 -0.125 0.000 0.922 72 G HN 2.189 nan 8.290 nan 0.000 0.480 73 F N -1.554 118.385 119.950 -0.018 0.000 2.665 73 F HA 0.726 5.253 4.527 -0.000 0.000 0.308 73 F C 0.524 176.301 175.800 -0.038 0.000 1.112 73 F CA -0.324 57.646 58.000 -0.050 0.000 0.972 73 F CB 1.548 40.489 39.000 -0.098 0.000 1.295 73 F HN 0.828 nan 8.300 nan 0.000 0.440 74 S N -1.051 114.742 115.700 0.155 0.000 2.539 74 S HA 0.361 4.831 4.470 0.000 0.000 0.221 74 S C -0.522 174.160 174.600 0.138 0.000 0.987 74 S CA 0.504 58.759 58.200 0.090 0.000 0.929 74 S CB -0.544 62.649 63.200 -0.013 0.000 0.832 74 S HN 0.909 nan 8.310 nan 0.000 0.492 75 D N -0.008 120.499 120.400 0.178 0.000 2.655 75 D HA 0.401 5.042 4.640 0.000 0.000 0.229 75 D C 0.454 176.739 176.300 -0.025 0.000 1.229 75 D CA -0.166 53.885 54.000 0.085 0.000 0.807 75 D CB 1.301 42.126 40.800 0.041 0.000 1.514 75 D HN -0.035 nan 8.370 nan 0.000 0.444 76 S N 1.335 116.970 115.700 -0.108 0.000 2.548 76 S HA 0.234 4.704 4.470 0.000 0.000 0.215 76 S C 1.987 176.470 174.600 -0.195 0.000 0.976 76 S CA 0.392 58.417 58.200 -0.291 0.000 0.908 76 S CB 0.030 63.175 63.200 -0.091 0.000 0.781 76 S HN 0.609 nan 8.310 nan 0.000 0.519 77 A N 3.418 126.177 122.820 -0.102 0.000 1.948 77 A HA -0.145 4.175 4.320 0.000 0.000 0.220 77 A C 1.867 179.397 177.584 -0.090 0.000 1.177 77 A CA 1.712 53.706 52.037 -0.073 0.000 0.636 77 A CB -0.602 18.375 19.000 -0.040 0.000 0.815 77 A HN 0.642 nan 8.150 nan 0.000 0.449 78 N N -0.166 118.466 118.700 -0.114 0.000 2.235 78 N HA 0.033 4.773 4.740 0.000 0.000 0.209 78 N C 0.537 175.960 175.510 -0.145 0.000 1.122 78 N CA 0.790 53.780 53.050 -0.100 0.000 0.845 78 N CB 0.124 38.572 38.487 -0.064 0.000 1.004 78 N HN 0.700 nan 8.380 nan 0.000 0.499 79 T N -2.661 111.747 114.554 -0.244 0.000 2.771 79 T HA 0.228 4.578 4.350 0.000 0.000 0.290 79 T C 1.460 176.072 174.700 -0.146 0.000 1.005 79 T CA -0.348 61.587 62.100 -0.276 0.000 0.944 79 T CB 1.127 69.682 68.868 -0.522 0.000 1.147 79 T HN -0.195 nan 8.240 nan 0.000 0.534 80 S N -0.371 115.268 115.700 -0.101 0.000 2.461 80 S HA 0.042 4.512 4.470 0.000 0.000 0.228 80 S C 1.798 176.371 174.600 -0.045 0.000 1.005 80 S CA 0.347 58.515 58.200 -0.052 0.000 0.942 80 S CB -0.680 62.505 63.200 -0.025 0.000 0.776 80 S HN 0.602 nan 8.310 nan 0.000 0.514 81 L N 1.225 122.417 121.223 -0.051 0.000 2.093 81 L HA 0.021 4.361 4.340 0.000 0.000 0.208 81 L C 2.181 179.039 176.870 -0.020 0.000 1.085 81 L CA 1.459 56.291 54.840 -0.014 0.000 0.755 81 L CB -0.654 41.433 42.059 0.047 0.000 0.904 81 L HN 0.375 nan 8.230 nan 0.000 0.435 82 G N -0.942 107.825 108.800 -0.056 0.000 2.430 82 G HA2 -0.132 3.828 3.960 0.000 0.000 0.216 82 G HA3 -0.132 3.828 3.960 0.000 0.000 0.216 82 G C 1.550 176.427 174.900 -0.037 0.000 1.146 82 G CA 0.380 45.452 45.100 -0.047 0.000 0.793 82 G HN 0.202 nan 8.290 nan 0.000 0.537 83 K N -0.421 119.954 120.400 -0.041 0.000 2.435 83 K HA 0.199 4.519 4.320 0.000 0.000 0.199 83 K C 1.377 177.963 176.600 -0.023 0.000 1.153 83 K CA 0.207 56.476 56.287 -0.030 0.000 0.974 83 K CB 0.789 33.269 32.500 -0.033 0.000 0.997 83 K HN 0.180 nan 8.250 nan 0.000 0.547 84 K N 0.027 120.412 120.400 -0.024 0.000 2.387 84 K HA 0.164 4.484 4.320 0.000 0.000 0.203 84 K C 0.402 176.992 176.600 -0.017 0.000 1.030 84 K CA 0.403 56.679 56.287 -0.019 0.000 1.099 84 K CB 1.193 33.682 32.500 -0.018 0.000 0.863 84 K HN 0.217 nan 8.250 nan 0.000 0.529 85 G N 2.258 111.048 108.800 -0.017 0.000 2.143 85 G HA2 -0.314 3.647 3.960 0.000 0.000 0.249 85 G HA3 -0.314 3.647 3.960 0.000 0.000 0.249 85 G C -0.166 174.722 174.900 -0.021 0.000 0.981 85 G CA 0.150 45.240 45.100 -0.017 0.000 0.665 85 G HN 0.431 nan 8.290 nan 0.000 0.528 86 E N 1.367 121.555 120.200 -0.021 0.000 2.398 86 E HA 0.440 4.790 4.350 0.000 0.000 0.263 86 E C 1.428 178.007 176.600 -0.035 0.000 1.046 86 E CA 0.344 56.727 56.400 -0.027 0.000 0.908 86 E CB 0.388 30.075 29.700 -0.021 0.000 0.963 86 E HN 0.452 nan 8.360 nan 0.000 0.431 87 T N 1.531 116.047 114.554 -0.063 0.000 2.828 87 T HA 0.041 4.391 4.350 0.000 0.000 0.290 87 T C 1.078 175.717 174.700 -0.102 0.000 1.019 87 T CA -0.750 61.294 62.100 -0.093 0.000 1.031 87 T CB 0.880 69.660 68.868 -0.147 0.000 1.001 87 T HN 0.507 nan 8.240 nan 0.000 0.531 88 L N 1.679 122.825 121.223 -0.128 0.000 2.056 88 L HA 0.157 4.497 4.340 0.000 0.000 0.207 88 L C 2.727 179.466 176.870 -0.218 0.000 1.078 88 L CA 2.182 56.940 54.840 -0.138 0.000 0.749 88 L CB -1.505 40.427 42.059 -0.212 0.000 0.901 88 L HN 0.931 nan 8.230 nan 0.000 0.433 89 A N -0.501 122.080 122.820 -0.398 0.000 1.873 89 A HA -0.264 4.057 4.320 0.000 0.000 0.218 89 A C 2.021 179.283 177.584 -0.537 0.000 1.193 89 A CA 2.128 53.680 52.037 -0.808 0.000 0.629 89 A CB -0.996 17.134 19.000 -1.451 0.000 0.826 89 A HN 0.530 nan 8.150 nan 0.000 0.447 90 D N -0.794 119.400 120.400 -0.343 0.000 2.144 90 D HA -0.077 4.563 4.640 0.000 0.000 0.199 90 D C 2.036 178.276 176.300 -0.100 0.000 0.984 90 D CA 1.716 55.606 54.000 -0.183 0.000 0.834 90 D CB -0.630 40.097 40.800 -0.122 0.000 0.955 90 D HN 0.432 nan 8.370 nan 0.000 0.465 91 T N 1.155 115.671 114.554 -0.064 0.000 2.746 91 T HA -0.083 4.267 4.350 0.000 0.000 0.267 91 T C 1.962 176.680 174.700 0.029 0.000 1.039 91 T CA 0.497 62.611 62.100 0.024 0.000 1.142 91 T CB 0.039 68.980 68.868 0.121 0.000 0.866 91 T HN 0.119 nan 8.240 nan 0.000 0.444 92 I N 1.403 121.976 120.570 0.005 0.000 2.315 92 I HA -0.073 4.097 4.170 0.000 0.000 0.248 92 I C 2.586 178.705 176.117 0.005 0.000 1.117 92 I CA 1.034 62.350 61.300 0.025 0.000 1.404 92 I CB -1.283 36.743 38.000 0.044 0.000 1.071 92 I HN 0.188 nan 8.210 nan 0.000 0.419 93 S N 1.195 116.889 115.700 -0.009 0.000 2.368 93 S HA -0.126 4.344 4.470 0.000 0.000 0.225 93 S C 2.162 176.715 174.600 -0.078 0.000 1.030 93 S CA 1.707 59.909 58.200 0.003 0.000 0.999 93 S CB -0.397 62.815 63.200 0.021 0.000 0.844 93 S HN 0.482 nan 8.310 nan 0.000 0.459 94 V N 0.016 119.856 119.914 -0.123 0.000 2.488 94 V HA 0.060 4.180 4.120 0.000 0.000 0.246 94 V C 1.896 177.657 176.094 -0.555 0.000 1.046 94 V CA 1.113 63.255 62.300 -0.263 0.000 1.053 94 V CB -0.903 30.817 31.823 -0.170 0.000 0.679 94 V HN 0.411 nan 8.190 nan 0.000 0.458 95 I N 1.207 121.581 120.570 -0.328 0.000 2.361 95 I HA -0.179 3.991 4.170 0.000 0.000 0.251 95 I C 2.635 178.608 176.117 -0.239 0.000 1.133 95 I CA 1.686 62.813 61.300 -0.289 0.000 1.413 95 I CB -0.346 37.656 38.000 0.003 0.000 1.073 95 I HN 0.291 nan 8.210 nan 0.000 0.424 96 S N 0.021 115.626 115.700 -0.158 0.000 2.474 96 S HA -0.136 4.334 4.470 0.000 0.000 0.235 96 S C 1.954 176.491 174.600 -0.104 0.000 0.997 96 S CA 1.715 59.866 58.200 -0.082 0.000 0.949 96 S CB -0.407 62.775 63.200 -0.031 0.000 0.766 96 S HN 0.641 nan 8.310 nan 0.000 0.517 97 T N -1.492 112.922 114.554 -0.233 0.000 3.148 97 T HA 0.093 4.443 4.350 0.000 0.000 0.253 97 T C 1.111 175.839 174.700 0.046 0.000 1.134 97 T CA 0.371 62.399 62.100 -0.120 0.000 1.051 97 T CB -0.256 68.534 68.868 -0.129 0.000 0.959 97 T HN 0.371 nan 8.240 nan 0.000 0.525 98 Y N 1.552 121.872 120.300 0.033 0.000 2.559 98 Y HA 0.461 5.011 4.550 0.000 0.000 0.279 98 Y C 1.320 177.236 175.900 0.028 0.000 1.117 98 Y CA -1.190 56.928 58.100 0.031 0.000 1.263 98 Y CB -0.301 38.180 38.460 0.035 0.000 1.230 98 Y HN 0.288 nan 8.280 nan 0.000 0.528 99 V N -2.485 117.527 119.914 0.163 0.000 3.103 99 V HA 0.474 4.594 4.120 0.000 0.000 0.318 99 V C 0.457 176.587 176.094 0.060 0.000 1.114 99 V CA -0.796 61.567 62.300 0.105 0.000 1.020 99 V CB 2.137 34.011 31.823 0.086 0.000 1.085 99 V HN 0.031 nan 8.190 nan 0.000 0.446 100 D N 0.999 121.428 120.400 0.048 0.000 2.333 100 D HA 0.420 5.060 4.640 0.000 0.000 0.208 100 D C 0.587 176.895 176.300 0.013 0.000 0.984 100 D CA 1.579 55.598 54.000 0.032 0.000 0.873 100 D CB 1.229 42.055 40.800 0.043 0.000 0.935 100 D HN 0.963 nan 8.370 nan 0.000 0.521 101 A N 0.286 123.112 122.820 0.009 0.000 2.605 101 A HA 0.594 4.914 4.320 0.000 0.000 0.294 101 A C -1.638 175.935 177.584 -0.019 0.000 1.062 101 A CA -0.616 51.419 52.037 -0.004 0.000 0.682 101 A CB 1.084 20.080 19.000 -0.006 0.000 1.278 101 A HN 0.009 nan 8.150 nan 0.000 0.410 102 I N 1.367 121.922 120.570 -0.025 0.000 2.418 102 I HA 0.434 4.604 4.170 0.000 0.000 0.287 102 I C -0.716 175.332 176.117 -0.115 0.000 1.008 102 I CA -0.918 60.349 61.300 -0.054 0.000 1.104 102 I CB 2.000 39.990 38.000 -0.017 0.000 1.264 102 I HN 0.356 nan 8.210 nan 0.000 0.438 103 V N 7.365 127.158 119.914 -0.201 0.000 2.407 103 V HA 0.474 4.594 4.120 0.000 0.000 0.278 103 V C -0.063 175.848 176.094 -0.305 0.000 1.037 103 V CA -0.341 61.760 62.300 -0.331 0.000 0.900 103 V CB 1.480 32.960 31.823 -0.571 0.000 0.983 103 V HN 0.702 nan 8.190 nan 0.000 0.459 104 M N 5.912 125.334 119.600 -0.298 0.000 2.386 104 M HA 0.597 5.077 4.480 0.000 0.000 0.293 104 M C -0.984 175.103 176.300 -0.355 0.000 1.120 104 M CA -0.668 54.460 55.300 -0.287 0.000 0.909 104 M CB 2.136 34.706 32.600 -0.050 0.000 1.661 104 M HN 0.671 nan 8.290 nan 0.000 0.452 105 R N 3.279 123.481 120.500 -0.497 0.000 2.494 105 R HA 0.525 4.865 4.340 0.000 0.000 0.305 105 R C -1.840 174.489 176.300 0.049 0.000 0.959 105 R CA -0.398 55.509 56.100 -0.323 0.000 0.864 105 R CB 1.245 31.238 30.300 -0.512 0.000 1.159 105 R HN 0.853 nan 8.270 nan 0.000 0.446 106 H N 4.918 123.962 119.070 -0.043 0.000 2.974 106 H HA 0.254 4.810 4.556 -0.000 0.000 0.366 106 H C -2.249 173.065 175.328 -0.023 0.000 1.155 106 H CA -1.925 54.108 56.048 -0.023 0.000 1.186 106 H CB 2.889 32.535 29.762 -0.192 0.000 1.799 106 H HN 0.447 nan 8.280 nan 0.000 0.541 107 P HA -0.060 nan 4.420 nan 0.000 0.223 107 P C -0.228 177.143 177.300 0.117 0.000 1.151 107 P CA 0.793 63.896 63.100 0.006 0.000 0.787 107 P CB 0.800 32.458 31.700 -0.070 0.000 0.788 108 Q N 0.677 120.666 119.800 0.314 0.000 2.256 108 Q HA 0.216 4.556 4.340 0.000 0.000 0.254 108 Q C -0.333 175.707 176.000 0.068 0.000 0.916 108 Q CA -0.629 55.271 55.803 0.162 0.000 0.932 108 Q CB 0.748 29.559 28.738 0.122 0.000 1.207 108 Q HN 0.048 nan 8.270 nan 0.000 0.426 109 E N 0.617 120.843 120.200 0.042 0.000 2.465 109 E HA 0.161 4.511 4.350 0.000 0.000 0.260 109 E C 0.933 177.515 176.600 -0.030 0.000 0.980 109 E CA 1.342 57.753 56.400 0.019 0.000 0.927 109 E CB 0.288 30.007 29.700 0.030 0.000 0.934 109 E HN 0.859 nan 8.360 nan 0.000 0.459 110 G N 1.989 110.762 108.800 -0.046 0.000 2.176 110 G HA2 -0.360 3.600 3.960 0.000 0.000 0.253 110 G HA3 -0.360 3.600 3.960 0.000 0.000 0.253 110 G C 1.137 175.962 174.900 -0.124 0.000 0.979 110 G CA 0.588 45.642 45.100 -0.077 0.000 0.641 110 G HN 0.684 nan 8.290 nan 0.000 0.530 111 A N 0.409 123.121 122.820 -0.180 0.000 1.933 111 A HA 0.430 4.751 4.320 0.000 0.000 0.218 111 A C 2.808 180.246 177.584 -0.242 0.000 1.175 111 A CA 2.658 54.496 52.037 -0.333 0.000 0.628 111 A CB -0.790 17.794 19.000 -0.693 0.000 0.814 111 A HN 1.778 nan 8.150 nan 0.000 0.444 112 A N -0.380 122.346 122.820 -0.157 0.000 1.898 112 A HA -0.133 4.187 4.320 0.000 0.000 0.216 112 A C 2.239 179.747 177.584 -0.126 0.000 1.181 112 A CA 1.655 53.620 52.037 -0.120 0.000 0.620 112 A CB -0.458 18.498 19.000 -0.073 0.000 0.819 112 A HN 0.530 nan 8.150 nan 0.000 0.442 113 R N -0.879 119.553 120.500 -0.113 0.000 2.096 113 R HA -0.106 4.234 4.340 0.000 0.000 0.235 113 R C 2.036 178.261 176.300 -0.123 0.000 1.127 113 R CA 1.506 57.533 56.100 -0.121 0.000 0.968 113 R CB -0.391 29.855 30.300 -0.091 0.000 0.861 113 R HN 0.448 nan 8.270 nan 0.000 0.440 114 L N 0.560 121.725 121.223 -0.097 0.000 2.079 114 L HA -0.090 4.250 4.340 0.000 0.000 0.210 114 L C 2.186 179.077 176.870 0.034 0.000 1.081 114 L CA 2.117 56.935 54.840 -0.035 0.000 0.752 114 L CB -0.546 41.483 42.059 -0.049 0.000 0.896 114 L HN 0.226 nan 8.230 nan 0.000 0.433 115 A N -1.104 121.696 122.820 -0.034 0.000 1.972 115 A HA -0.231 4.089 4.320 0.000 0.000 0.219 115 A C 2.365 179.924 177.584 -0.042 0.000 1.169 115 A CA 2.151 54.196 52.037 0.012 0.000 0.635 115 A CB -1.385 17.585 19.000 -0.050 0.000 0.810 115 A HN 0.647 nan 8.150 nan 0.000 0.446 116 T N -1.605 112.820 114.554 -0.214 0.000 2.881 116 T HA -0.162 4.188 4.350 0.000 0.000 0.270 116 T C 1.390 175.939 174.700 -0.252 0.000 1.068 116 T CA 1.572 63.424 62.100 -0.413 0.000 1.131 116 T CB -0.509 67.906 68.868 -0.754 0.000 0.871 116 T HN 0.665 nan 8.240 nan 0.000 0.479 117 E N 0.077 120.123 120.200 -0.256 0.000 2.338 117 E HA 0.028 4.378 4.350 0.000 0.000 0.197 117 E C 0.839 177.030 176.600 -0.682 0.000 1.007 117 E CA 0.829 56.944 56.400 -0.474 0.000 0.849 117 E CB -0.160 29.166 29.700 -0.624 0.000 0.774 117 E HN 0.647 nan 8.360 nan 0.000 0.506 118 F N -0.854 119.054 119.950 -0.070 0.000 2.728 118 F HA 0.100 4.626 4.527 -0.001 0.000 0.314 118 F C 1.961 177.738 175.800 -0.039 0.000 1.094 118 F CA 0.037 58.007 58.000 -0.051 0.000 1.217 118 F CB 0.635 39.601 39.000 -0.057 0.000 1.056 118 F HN -0.081 nan 8.300 nan 0.000 0.577 119 S N -0.946 114.806 115.700 0.088 0.000 2.593 119 S HA 0.405 4.875 4.470 0.000 0.000 0.217 119 S C 1.701 176.336 174.600 0.058 0.000 0.966 119 S CA 0.389 58.633 58.200 0.075 0.000 0.914 119 S CB -0.602 62.650 63.200 0.086 0.000 0.776 119 S HN 0.518 nan 8.310 nan 0.000 0.523 120 G N 3.267 112.090 108.800 0.038 0.000 2.634 120 G HA2 -0.393 3.567 3.960 0.000 0.000 0.318 120 G HA3 -0.393 3.567 3.960 0.000 0.000 0.318 120 G C 0.558 175.472 174.900 0.024 0.000 1.207 120 G CA 0.504 45.615 45.100 0.019 0.000 0.987 120 G HN 0.499 nan 8.290 nan 0.000 0.547 121 N N 0.708 119.407 118.700 -0.001 0.000 2.336 121 N HA 0.207 4.947 4.740 0.000 0.000 0.189 121 N C 0.380 175.858 175.510 -0.052 0.000 1.113 121 N CA 0.571 53.598 53.050 -0.037 0.000 0.858 121 N CB 0.652 39.111 38.487 -0.045 0.000 0.970 121 N HN 0.349 nan 8.380 nan 0.000 0.471 122 V N 3.301 123.216 119.914 0.000 0.000 2.432 122 V HA 0.240 4.361 4.120 0.000 0.000 0.275 122 V C -2.082 174.037 176.094 0.040 0.000 1.043 122 V CA -1.634 60.665 62.300 -0.001 0.000 0.925 122 V CB 1.352 33.187 31.823 0.019 0.000 0.985 122 V HN -0.053 nan 8.190 nan 0.000 0.466 123 P HA 0.152 nan 4.420 nan 0.000 0.268 123 P C -0.699 176.697 177.300 0.160 0.000 1.205 123 P CA 0.011 63.105 63.100 -0.011 0.000 0.771 123 P CB 0.596 32.240 31.700 -0.093 0.000 0.858 124 V N 4.887 125.032 119.914 0.385 0.000 2.398 124 V HA 0.263 4.383 4.120 0.000 0.000 0.286 124 V C -0.044 176.111 176.094 0.101 0.000 1.026 124 V CA -0.488 61.901 62.300 0.148 0.000 0.868 124 V CB 1.229 33.064 31.823 0.020 0.000 0.982 124 V HN 0.300 nan 8.190 nan 0.000 0.443 125 L N 4.494 125.729 121.223 0.020 0.000 2.305 125 L HA 0.468 4.808 4.340 0.000 0.000 0.284 125 L C 0.159 177.024 176.870 -0.010 0.000 1.013 125 L CA -0.285 54.572 54.840 0.028 0.000 0.819 125 L CB 1.220 43.279 42.059 -0.001 0.000 1.227 125 L HN 0.580 nan 8.230 nan 0.000 0.417 126 N N 2.363 121.090 118.700 0.044 0.000 2.420 126 N HA 0.286 5.026 4.740 0.000 0.000 0.262 126 N C 0.389 175.943 175.510 0.075 0.000 1.144 126 N CA 0.167 53.231 53.050 0.024 0.000 0.952 126 N CB 1.421 39.934 38.487 0.044 0.000 1.081 126 N HN 0.681 nan 8.380 nan 0.000 0.480 127 A N 2.427 125.229 122.820 -0.030 0.000 2.423 127 A HA 0.532 4.853 4.320 0.000 0.000 0.246 127 A C 0.617 178.102 177.584 -0.165 0.000 1.278 127 A CA 0.257 52.310 52.037 0.026 0.000 0.903 127 A CB -0.670 18.289 19.000 -0.068 0.000 0.997 127 A HN 0.873 nan 8.150 nan 0.000 0.510 128 G N 0.884 109.591 108.800 -0.156 0.000 2.873 128 G HA2 0.329 4.289 3.960 0.000 0.000 0.507 128 G HA3 0.329 4.289 3.960 0.000 0.000 0.507 128 G C -1.549 173.306 174.900 -0.076 0.000 1.440 128 G CA -0.258 44.707 45.100 -0.224 0.000 1.016 128 G HN 0.466 nan 8.290 nan 0.000 0.615 129 D N 1.884 122.275 120.400 -0.014 0.000 2.408 129 D HA 0.570 5.210 4.640 0.000 0.000 0.261 129 D C 1.183 177.516 176.300 0.055 0.000 1.190 129 D CA 0.496 54.509 54.000 0.022 0.000 0.910 129 D CB 0.666 41.466 40.800 -0.001 0.000 1.097 129 D HN 1.843 nan 8.370 nan 0.000 0.522 130 G N 2.922 111.763 108.800 0.067 0.000 2.596 130 G HA2 -0.356 3.604 3.960 0.000 0.000 0.295 130 G HA3 -0.356 3.604 3.960 0.000 0.000 0.295 130 G C 0.794 175.759 174.900 0.108 0.000 1.240 130 G CA 0.830 45.979 45.100 0.082 0.000 0.985 130 G HN 1.125 nan 8.290 nan 0.000 0.555 131 S N 0.713 116.512 115.700 0.165 0.000 2.660 131 S HA 0.212 4.682 4.470 0.000 0.000 0.227 131 S C 1.305 176.084 174.600 0.299 0.000 0.948 131 S CA 1.034 59.382 58.200 0.247 0.000 0.948 131 S CB 0.316 63.763 63.200 0.412 0.000 0.779 131 S HN 0.856 nan 8.310 nan 0.000 0.487 132 N N 1.553 120.387 118.700 0.223 0.000 2.202 132 N HA 0.060 4.800 4.740 0.000 0.000 0.191 132 N C 0.277 175.965 175.510 0.297 0.000 1.054 132 N CA 1.045 54.245 53.050 0.249 0.000 0.877 132 N CB 0.092 38.646 38.487 0.111 0.000 1.057 132 N HN 0.273 nan 8.380 nan 0.000 0.456 133 Q N -0.912 119.000 119.800 0.186 0.000 2.433 133 Q HA 0.227 4.567 4.340 0.000 0.000 0.279 133 Q C -1.343 174.778 176.000 0.200 0.000 1.105 133 Q CA -0.496 55.423 55.803 0.193 0.000 0.815 133 Q CB 1.883 30.709 28.738 0.146 0.000 1.403 133 Q HN 0.512 nan 8.270 nan 0.000 0.435 134 H N 2.065 121.203 119.070 0.114 0.000 2.562 134 H HA 0.234 4.790 4.556 -0.000 0.000 0.230 134 H C -2.133 173.269 175.328 0.124 0.000 1.415 134 H CA -1.987 54.133 56.048 0.119 0.000 1.454 134 H CB 0.763 30.595 29.762 0.117 0.000 1.716 134 H HN 0.275 nan 8.280 nan 0.000 0.538 135 P HA -0.112 nan 4.420 nan 0.000 0.219 135 P C 1.413 178.821 177.300 0.179 0.000 1.150 135 P CA 1.354 64.573 63.100 0.199 0.000 0.814 135 P CB 0.204 32.009 31.700 0.175 0.000 0.787 136 T N -3.247 111.452 114.554 0.241 0.000 2.985 136 T HA -0.108 4.242 4.350 0.000 0.000 0.266 136 T C 2.095 176.803 174.700 0.013 0.000 1.076 136 T CA 0.847 63.031 62.100 0.140 0.000 1.135 136 T CB -0.727 68.237 68.868 0.159 0.000 0.890 136 T HN -0.023 nan 8.240 nan 0.000 0.480 137 Q N 1.558 121.271 119.800 -0.145 0.000 2.050 137 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 137 Q C 2.324 178.289 176.000 -0.058 0.000 0.980 137 Q CA 2.292 57.918 55.803 -0.295 0.000 0.840 137 Q CB -1.131 27.105 28.738 -0.837 0.000 0.898 137 Q HN 0.532 nan 8.270 nan 0.000 0.424 138 T N 0.899 115.452 114.554 -0.001 0.000 2.788 138 T HA -0.102 4.248 4.350 0.000 0.000 0.268 138 T C 1.661 176.417 174.700 0.094 0.000 1.044 138 T CA 1.328 63.465 62.100 0.062 0.000 1.139 138 T CB -0.259 68.661 68.868 0.085 0.000 0.867 138 T HN 0.236 nan 8.240 nan 0.000 0.454 139 L N 0.832 122.110 121.223 0.092 0.000 2.012 139 L HA -0.132 4.208 4.340 0.000 0.000 0.210 139 L C 2.470 179.419 176.870 0.132 0.000 1.073 139 L CA 1.260 56.167 54.840 0.113 0.000 0.748 139 L CB -0.750 41.362 42.059 0.088 0.000 0.891 139 L HN 0.341 nan 8.230 nan 0.000 0.431 140 L N -2.472 118.802 121.223 0.085 0.000 2.109 140 L HA -0.072 4.268 4.340 0.000 0.000 0.207 140 L C 1.875 178.868 176.870 0.205 0.000 1.086 140 L CA 1.601 56.510 54.840 0.114 0.000 0.760 140 L CB -0.943 41.131 42.059 0.025 0.000 0.910 140 L HN 0.051 nan 8.230 nan 0.000 0.437 141 D N 0.783 121.288 120.400 0.176 0.000 2.097 141 D HA -0.146 4.494 4.640 0.000 0.000 0.195 141 D C 2.388 178.795 176.300 0.180 0.000 0.989 141 D CA 1.800 55.928 54.000 0.213 0.000 0.827 141 D CB -0.344 40.589 40.800 0.222 0.000 0.966 141 D HN 0.407 nan 8.370 nan 0.000 0.456 142 L N -0.199 121.111 121.223 0.145 0.000 2.046 142 L HA -0.166 4.174 4.340 0.000 0.000 0.208 142 L C 2.418 179.357 176.870 0.115 0.000 1.077 142 L CA 0.833 55.725 54.840 0.086 0.000 0.747 142 L CB -0.422 41.692 42.059 0.091 0.000 0.896 142 L HN -0.028 nan 8.230 nan 0.000 0.432 143 F N 0.861 120.846 119.950 0.059 0.000 2.095 143 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 143 F C 2.486 178.336 175.800 0.084 0.000 1.104 143 F CA 2.215 60.258 58.000 0.072 0.000 1.232 143 F CB -0.353 38.711 39.000 0.106 0.000 0.987 143 F HN -0.029 nan 8.300 nan 0.000 0.475 144 T N 1.197 115.945 114.554 0.323 0.000 2.746 144 T HA -0.168 4.182 4.350 0.000 0.000 0.267 144 T C 2.108 176.857 174.700 0.082 0.000 1.039 144 T CA 1.874 64.133 62.100 0.265 0.000 1.142 144 T CB -0.478 68.598 68.868 0.348 0.000 0.866 144 T HN 0.268 nan 8.240 nan 0.000 0.444 145 I N 0.951 121.550 120.570 0.049 0.000 2.226 145 I HA -0.220 3.950 4.170 0.000 0.000 0.245 145 I C 2.891 178.939 176.117 -0.114 0.000 1.100 145 I CA 1.350 62.630 61.300 -0.034 0.000 1.374 145 I CB -0.389 37.593 38.000 -0.031 0.000 1.057 145 I HN 0.291 nan 8.210 nan 0.000 0.413 146 Q N 0.862 120.576 119.800 -0.143 0.000 2.084 146 Q HA -0.295 4.045 4.340 0.000 0.000 0.202 146 Q C 2.157 178.026 176.000 -0.219 0.000 0.978 146 Q CA 1.952 57.638 55.803 -0.196 0.000 0.844 146 Q CB -0.046 28.557 28.738 -0.224 0.000 0.898 146 Q HN 0.479 nan 8.270 nan 0.000 0.426 147 E N -0.848 119.194 120.200 -0.262 0.000 2.110 147 E HA -0.167 4.183 4.350 0.000 0.000 0.193 147 E C 1.751 178.238 176.600 -0.188 0.000 0.988 147 E CA 1.724 57.984 56.400 -0.234 0.000 0.804 147 E CB 0.106 29.688 29.700 -0.197 0.000 0.745 147 E HN 0.577 nan 8.360 nan 0.000 0.458 148 T N -2.156 112.265 114.554 -0.223 0.000 3.035 148 T HA 0.030 4.380 4.350 0.000 0.000 0.259 148 T C 1.651 176.199 174.700 -0.253 0.000 1.078 148 T CA 0.167 62.065 62.100 -0.336 0.000 1.132 148 T CB 0.245 68.783 68.868 -0.551 0.000 0.900 148 T HN -0.004 nan 8.240 nan 0.000 0.480 149 Q N 0.588 120.272 119.800 -0.194 0.000 2.378 149 Q HA 0.324 4.664 4.340 0.000 0.000 0.216 149 Q C 1.869 177.787 176.000 -0.136 0.000 0.892 149 Q CA 0.820 56.529 55.803 -0.156 0.000 0.931 149 Q CB 0.418 29.075 28.738 -0.135 0.000 1.086 149 Q HN 0.740 nan 8.270 nan 0.000 0.528 150 G N 2.361 111.077 108.800 -0.141 0.000 2.179 150 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 150 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 150 G C 0.212 175.047 174.900 -0.109 0.000 0.977 150 G CA 0.627 45.656 45.100 -0.119 0.000 0.641 150 G HN 0.426 nan 8.290 nan 0.000 0.533 151 R N -2.121 118.305 120.500 -0.124 0.000 2.741 151 R HA 0.660 5.000 4.340 0.000 0.000 0.276 151 R C -0.439 175.756 176.300 -0.174 0.000 1.028 151 R CA -0.999 55.029 56.100 -0.120 0.000 0.865 151 R CB 0.155 30.403 30.300 -0.087 0.000 1.268 151 R HN 0.229 nan 8.270 nan 0.000 0.475 152 L N -0.098 120.988 121.223 -0.228 0.000 3.069 152 L HA 0.411 4.751 4.340 0.000 0.000 0.271 152 L C -0.724 175.973 176.870 -0.289 0.000 1.201 152 L CA -0.155 54.440 54.840 -0.408 0.000 1.015 152 L CB 0.559 42.072 42.059 -0.909 0.000 1.371 152 L HN 0.527 nan 8.230 nan 0.000 0.574 153 D N -0.049 120.289 120.400 -0.104 0.000 2.419 153 D HA 0.265 4.905 4.640 0.000 0.000 0.234 153 D C -0.225 176.062 176.300 -0.021 0.000 1.014 153 D CA -0.568 53.433 54.000 0.001 0.000 0.919 153 D CB 1.555 42.391 40.800 0.060 0.000 1.366 153 D HN -0.061 nan 8.370 nan 0.000 0.490 154 N N -0.069 118.632 118.700 0.002 0.000 2.725 154 N HA -0.197 4.544 4.740 0.000 0.000 0.251 154 N C -0.999 174.499 175.510 -0.020 0.000 1.031 154 N CA 0.345 53.395 53.050 -0.001 0.000 0.720 154 N CB -1.035 37.448 38.487 -0.008 0.000 0.930 154 N HN 0.298 nan 8.380 nan 0.000 0.543 155 L N -0.097 121.112 121.223 -0.023 0.000 2.330 155 L HA 0.429 4.770 4.340 0.000 0.000 0.271 155 L C 0.428 177.357 176.870 0.098 0.000 1.013 155 L CA -0.824 54.005 54.840 -0.019 0.000 0.816 155 L CB 1.400 43.409 42.059 -0.082 0.000 1.287 155 L HN 0.274 nan 8.230 nan 0.000 0.435 156 H N 1.719 120.744 119.070 -0.075 0.000 2.641 156 H HA 0.398 4.955 4.556 0.001 0.000 0.295 156 H C -1.071 174.256 175.328 -0.001 0.000 1.070 156 H CA -0.655 55.406 56.048 0.023 0.000 1.257 156 H CB 1.486 31.299 29.762 0.086 0.000 1.393 156 H HN 0.166 nan 8.280 nan 0.000 0.464 157 V N 2.989 122.919 119.914 0.026 0.000 2.444 157 V HA 0.416 4.536 4.120 0.000 0.000 0.294 157 V C 0.047 176.238 176.094 0.163 0.000 1.022 157 V CA -0.841 61.475 62.300 0.027 0.000 0.850 157 V CB 1.392 33.151 31.823 -0.106 0.000 0.992 157 V HN 0.816 nan 8.190 nan 0.000 0.426 158 A N 6.540 129.460 122.820 0.168 0.000 2.290 158 A HA 0.911 5.231 4.320 0.000 0.000 0.310 158 A C -0.404 177.314 177.584 0.223 0.000 1.202 158 A CA -0.493 51.654 52.037 0.184 0.000 0.837 158 A CB 0.697 19.725 19.000 0.047 0.000 1.139 158 A HN 0.835 nan 8.150 nan 0.000 0.509 159 M N 2.944 122.717 119.600 0.288 0.000 2.243 159 M HA 0.471 4.951 4.480 0.000 0.000 0.324 159 M C -1.121 175.311 176.300 0.219 0.000 1.031 159 M CA -0.493 54.991 55.300 0.306 0.000 0.949 159 M CB 2.028 34.842 32.600 0.356 0.000 1.615 159 M HN 0.366 nan 8.290 nan 0.000 0.430 160 V N 2.018 122.012 119.914 0.134 0.000 2.769 160 V HA 0.979 5.099 4.120 0.000 0.000 0.312 160 V C 0.482 176.627 176.094 0.085 0.000 1.061 160 V CA 0.045 62.363 62.300 0.030 0.000 0.931 160 V CB 1.413 33.214 31.823 -0.038 0.000 1.010 160 V HN 1.128 nan 8.190 nan 0.000 0.433 161 G N 3.483 112.376 108.800 0.155 0.000 2.594 161 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 161 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 161 G C -0.541 174.465 174.900 0.176 0.000 1.163 161 G CA 0.140 45.374 45.100 0.223 0.000 1.074 161 G HN 0.828 nan 8.290 nan 0.000 0.589 162 D N 1.957 122.435 120.400 0.130 0.000 2.468 162 D HA 0.493 5.133 4.640 0.000 0.000 0.218 162 D C 1.778 178.119 176.300 0.068 0.000 1.155 162 D CA -0.259 53.814 54.000 0.121 0.000 0.924 162 D CB -0.048 40.847 40.800 0.159 0.000 1.029 162 D HN 0.400 nan 8.370 nan 0.000 0.515 163 L N 2.759 123.998 121.223 0.026 0.000 2.341 163 L HA 0.045 4.385 4.340 0.000 0.000 0.214 163 L C 2.364 179.222 176.870 -0.020 0.000 1.115 163 L CA 0.262 55.078 54.840 -0.041 0.000 0.820 163 L CB -0.131 41.858 42.059 -0.116 0.000 0.944 163 L HN 0.294 nan 8.230 nan 0.000 0.452 164 K N 0.537 120.898 120.400 -0.065 0.000 2.025 164 K HA -0.180 4.141 4.320 0.000 0.000 0.207 164 K C 1.595 178.118 176.600 -0.129 0.000 1.049 164 K CA 1.690 57.874 56.287 -0.172 0.000 0.933 164 K CB -0.049 32.198 32.500 -0.421 0.000 0.714 164 K HN 0.177 nan 8.250 nan 0.000 0.438 165 Y N -0.030 120.341 120.300 0.118 0.000 2.457 165 Y HA 0.270 4.822 4.550 0.002 0.000 0.263 165 Y C 0.868 176.770 175.900 0.003 0.000 1.164 165 Y CA -0.108 58.060 58.100 0.113 0.000 1.274 165 Y CB 0.510 39.022 38.460 0.087 0.000 1.097 165 Y HN 0.039 nan 8.280 nan 0.000 0.523 166 G N 1.572 110.354 108.800 -0.030 0.000 2.494 166 G HA2 0.100 4.061 3.960 0.000 0.000 0.297 166 G HA3 0.100 4.061 3.960 0.000 0.000 0.297 166 G C 0.956 175.536 174.900 -0.533 0.000 0.971 166 G CA -0.535 44.466 45.100 -0.164 0.000 1.378 166 G HN 0.535 nan 8.290 nan 0.000 0.456 167 R N 1.359 121.739 120.500 -0.200 0.000 2.152 167 R HA -0.143 4.197 4.340 0.000 0.000 0.232 167 R C 2.258 178.552 176.300 -0.011 0.000 1.117 167 R CA 1.737 57.783 56.100 -0.090 0.000 0.981 167 R CB -0.951 29.420 30.300 0.118 0.000 0.870 167 R HN 0.503 nan 8.270 nan 0.000 0.451 168 T N 0.137 114.725 114.554 0.056 0.000 2.746 168 T HA -0.108 4.242 4.350 0.000 0.000 0.267 168 T C 2.150 176.843 174.700 -0.012 0.000 1.039 168 T CA 1.410 63.569 62.100 0.097 0.000 1.142 168 T CB -0.594 68.396 68.868 0.203 0.000 0.866 168 T HN 0.256 nan 8.240 nan 0.000 0.444 169 V N -0.530 119.324 119.914 -0.101 0.000 2.719 169 V HA 0.025 4.145 4.120 0.000 0.000 0.252 169 V C 2.311 178.350 176.094 -0.091 0.000 1.065 169 V CA 1.225 63.442 62.300 -0.138 0.000 1.086 169 V CB -1.485 30.274 31.823 -0.107 0.000 0.700 169 V HN 0.603 nan 8.190 nan 0.000 0.467 170 H N 1.262 120.298 119.070 -0.058 0.000 2.319 170 H HA -0.099 4.458 4.556 0.002 0.000 0.299 170 H C 2.664 177.973 175.328 -0.031 0.000 1.092 170 H CA 1.640 57.639 56.048 -0.081 0.000 1.302 170 H CB -0.118 29.657 29.762 0.022 0.000 1.373 170 H HN 0.457 nan 8.280 nan 0.000 0.497 171 S N 0.666 116.449 115.700 0.138 0.000 2.368 171 S HA -0.117 4.353 4.470 0.000 0.000 0.224 171 S C 2.086 176.726 174.600 0.067 0.000 1.029 171 S CA 0.897 59.165 58.200 0.113 0.000 0.988 171 S CB -0.208 63.072 63.200 0.133 0.000 0.838 171 S HN 0.164 nan 8.310 nan 0.000 0.462 172 L N 1.725 122.956 121.223 0.013 0.000 2.109 172 L HA -0.017 4.323 4.340 0.000 0.000 0.207 172 L C 2.174 179.073 176.870 0.047 0.000 1.086 172 L CA 1.716 56.552 54.840 -0.007 0.000 0.760 172 L CB -1.215 40.748 42.059 -0.159 0.000 0.910 172 L HN 0.204 nan 8.230 nan 0.000 0.437 173 T N -0.917 113.630 114.554 -0.011 0.000 2.777 173 T HA -0.191 4.159 4.350 0.000 0.000 0.266 173 T C 1.798 176.477 174.700 -0.036 0.000 1.040 173 T CA 1.584 63.630 62.100 -0.090 0.000 1.141 173 T CB -0.179 68.495 68.868 -0.324 0.000 0.868 173 T HN 0.442 nan 8.240 nan 0.000 0.444 174 Q N 0.625 120.416 119.800 -0.014 0.000 2.135 174 Q HA -0.037 4.303 4.340 0.000 0.000 0.204 174 Q C 2.631 178.692 176.000 0.102 0.000 0.981 174 Q CA 1.456 57.276 55.803 0.029 0.000 0.856 174 Q CB -0.275 28.491 28.738 0.047 0.000 0.902 174 Q HN 0.566 nan 8.270 nan 0.000 0.425 175 A N 0.399 123.304 122.820 0.142 0.000 1.930 175 A HA -0.046 4.274 4.320 0.000 0.000 0.215 175 A C 1.975 179.772 177.584 0.355 0.000 1.176 175 A CA 0.631 52.800 52.037 0.220 0.000 0.632 175 A CB -0.358 18.771 19.000 0.215 0.000 0.819 175 A HN 0.259 nan 8.150 nan 0.000 0.445 176 L N -0.678 120.746 121.223 0.335 0.000 2.201 176 L HA -0.112 4.228 4.340 0.000 0.000 0.212 176 L C 2.821 179.963 176.870 0.453 0.000 1.105 176 L CA 0.785 55.866 54.840 0.401 0.000 0.775 176 L CB -0.315 41.961 42.059 0.360 0.000 0.913 176 L HN 0.421 nan 8.230 nan 0.000 0.440 177 A N -0.241 122.797 122.820 0.364 0.000 2.168 177 A HA -0.129 4.191 4.320 0.000 0.000 0.215 177 A C 2.121 179.809 177.584 0.173 0.000 1.152 177 A CA 0.985 53.183 52.037 0.268 0.000 0.716 177 A CB -0.243 18.844 19.000 0.145 0.000 0.794 177 A HN 0.327 nan 8.150 nan 0.000 0.465 178 K N -1.376 119.108 120.400 0.140 0.000 2.418 178 K HA 0.152 4.472 4.320 0.000 0.000 0.195 178 K C -0.530 175.941 176.600 -0.214 0.000 1.035 178 K CA 0.104 56.352 56.287 -0.064 0.000 1.003 178 K CB 0.052 32.449 32.500 -0.171 0.000 0.793 178 K HN 0.476 nan 8.250 nan 0.000 0.494 179 F N 1.180 121.170 119.950 0.066 0.000 2.410 179 F HA 0.177 4.704 4.527 -0.001 0.000 0.324 179 F C 0.774 176.602 175.800 0.046 0.000 1.093 179 F CA -0.910 57.119 58.000 0.049 0.000 1.028 179 F CB 0.638 39.662 39.000 0.041 0.000 1.309 179 F HN -0.170 nan 8.300 nan 0.000 0.499 180 D N -0.217 120.318 120.400 0.225 0.000 2.193 180 D HA 0.357 4.997 4.640 0.000 0.000 0.249 180 D C 0.818 177.179 176.300 0.103 0.000 1.034 180 D CA 0.529 54.605 54.000 0.127 0.000 0.902 180 D CB 1.573 42.424 40.800 0.087 0.000 1.182 180 D HN 0.765 nan 8.370 nan 0.000 0.436 181 G N 1.921 110.767 108.800 0.078 0.000 2.166 181 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 181 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 181 G C 0.371 175.288 174.900 0.028 0.000 0.986 181 G CA -0.159 44.972 45.100 0.052 0.000 0.683 181 G HN 0.475 nan 8.290 nan 0.000 0.527 182 N N -0.011 118.697 118.700 0.012 0.000 2.503 182 N HA 0.543 5.283 4.740 0.000 0.000 0.267 182 N C 0.381 175.764 175.510 -0.212 0.000 1.214 182 N CA 0.036 53.012 53.050 -0.123 0.000 0.959 182 N CB 1.033 39.409 38.487 -0.184 0.000 1.142 182 N HN 0.637 nan 8.380 nan 0.000 0.455 183 R N 0.898 121.145 120.500 -0.422 0.000 2.673 183 R HA 0.440 4.780 4.340 0.000 0.000 0.281 183 R C -1.539 174.323 176.300 -0.729 0.000 0.991 183 R CA -0.481 55.354 56.100 -0.443 0.000 0.896 183 R CB 0.842 30.890 30.300 -0.419 0.000 1.201 183 R HN 0.331 nan 8.270 nan 0.000 0.457 184 F N 2.841 122.524 119.950 -0.446 0.000 2.508 184 F HA 0.470 4.999 4.527 0.002 0.000 0.325 184 F C -0.844 174.436 175.800 -0.868 0.000 1.090 184 F CA -0.684 56.968 58.000 -0.579 0.000 0.945 184 F CB 1.550 40.142 39.000 -0.681 0.000 1.156 184 F HN 0.354 nan 8.300 nan 0.000 0.463 185 Y N 2.393 122.535 120.300 -0.262 0.000 2.345 185 Y HA 0.501 5.051 4.550 0.001 0.000 0.331 185 Y C -1.094 174.758 175.900 -0.080 0.000 0.959 185 Y CA -1.176 56.849 58.100 -0.126 0.000 1.204 185 Y CB 0.724 39.120 38.460 -0.106 0.000 1.135 185 Y HN 0.298 nan 8.280 nan 0.000 0.477 186 F N 4.409 124.563 119.950 0.340 0.000 2.385 186 F HA 0.528 5.055 4.527 0.001 0.000 0.360 186 F C -0.191 175.689 175.800 0.133 0.000 1.122 186 F CA -1.643 56.466 58.000 0.182 0.000 1.090 186 F CB 0.755 39.814 39.000 0.098 0.000 1.150 186 F HN 0.294 nan 8.300 nan 0.000 0.472 187 I N 3.790 124.481 120.570 0.202 0.000 2.464 187 I HA 0.674 4.844 4.170 0.000 0.000 0.277 187 I C -0.246 175.789 176.117 -0.136 0.000 1.040 187 I CA -0.193 61.065 61.300 -0.071 0.000 1.153 187 I CB 0.733 38.530 38.000 -0.338 0.000 1.274 187 I HN 0.686 nan 8.210 nan 0.000 0.469 188 A N 6.814 129.695 122.820 0.101 0.000 2.594 188 A HA 0.932 5.252 4.320 0.000 0.000 0.291 188 A C -2.896 174.890 177.584 0.337 0.000 1.105 188 A CA -1.469 50.733 52.037 0.276 0.000 0.694 188 A CB 1.337 20.425 19.000 0.147 0.000 1.291 188 A HN 0.307 nan 8.150 nan 0.000 0.410 189 P HA 0.179 nan 4.420 nan 0.000 0.269 189 P C -0.208 177.168 177.300 0.128 0.000 1.215 189 P CA -0.027 63.186 63.100 0.188 0.000 0.780 189 P CB 0.536 32.309 31.700 0.121 0.000 0.898 190 D N 1.660 122.119 120.400 0.099 0.000 2.104 190 D HA -0.185 4.456 4.640 0.000 0.000 0.194 190 D C 1.912 178.238 176.300 0.044 0.000 0.994 190 D CA 2.045 56.085 54.000 0.067 0.000 0.830 190 D CB -0.805 40.029 40.800 0.056 0.000 0.959 190 D HN 0.431 nan 8.370 nan 0.000 0.452 191 A N 0.389 123.238 122.820 0.049 0.000 1.978 191 A HA -0.089 4.231 4.320 0.000 0.000 0.220 191 A C 1.828 179.428 177.584 0.027 0.000 1.170 191 A CA 0.881 52.942 52.037 0.041 0.000 0.636 191 A CB -0.404 18.632 19.000 0.060 0.000 0.810 191 A HN 0.267 nan 8.150 nan 0.000 0.448 192 L N -0.245 121.003 121.223 0.042 0.000 3.108 192 L HA 0.404 4.744 4.340 0.000 0.000 0.251 192 L C 0.635 177.494 176.870 -0.018 0.000 1.315 192 L CA -0.523 54.324 54.840 0.011 0.000 1.048 192 L CB -0.020 42.091 42.059 0.087 0.000 1.432 192 L HN 0.322 nan 8.230 nan 0.000 0.543 193 A N 0.514 123.308 122.820 -0.042 0.000 2.346 193 A HA 0.399 4.719 4.320 0.000 0.000 0.252 193 A C 0.137 177.615 177.584 -0.176 0.000 1.089 193 A CA -0.435 51.558 52.037 -0.074 0.000 0.797 193 A CB 0.391 19.361 19.000 -0.050 0.000 1.047 193 A HN 0.343 nan 8.150 nan 0.000 0.494 194 M N 1.708 121.127 119.600 -0.301 0.000 2.252 194 M HA 0.265 4.745 4.480 0.000 0.000 0.348 194 M C -2.205 173.840 176.300 -0.425 0.000 1.334 194 M CA -1.457 53.555 55.300 -0.480 0.000 1.071 194 M CB -0.199 31.806 32.600 -0.991 0.000 1.763 194 M HN 0.326 nan 8.290 nan 0.000 0.452 195 P HA 0.061 nan 4.420 nan 0.000 0.269 195 P C -0.350 176.712 177.300 -0.397 0.000 1.215 195 P CA -0.132 62.757 63.100 -0.351 0.000 0.780 195 P CB 0.517 32.016 31.700 -0.336 0.000 0.898 196 Q N 1.994 121.665 119.800 -0.216 0.000 2.170 196 Q HA -0.212 4.128 4.340 0.000 0.000 0.203 196 Q C 1.775 177.676 176.000 -0.164 0.000 0.976 196 Q CA 1.883 57.581 55.803 -0.176 0.000 0.858 196 Q CB -1.072 27.623 28.738 -0.071 0.000 0.907 196 Q HN 0.641 nan 8.270 nan 0.000 0.433 197 Y N -1.899 118.282 120.300 -0.199 0.000 2.333 197 Y HA -0.087 4.460 4.550 -0.004 0.000 0.290 197 Y C 1.514 177.290 175.900 -0.205 0.000 1.144 197 Y CA 0.739 58.733 58.100 -0.178 0.000 1.228 197 Y CB -0.351 38.008 38.460 -0.169 0.000 0.985 197 Y HN 0.045 nan 8.280 nan 0.000 0.542 198 I N 0.892 120.969 120.570 -0.821 0.000 2.233 198 I HA -0.200 3.970 4.170 0.000 0.000 0.243 198 I C 2.431 178.241 176.117 -0.511 0.000 1.093 198 I CA 1.100 61.975 61.300 -0.708 0.000 1.380 198 I CB -1.069 36.423 38.000 -0.846 0.000 1.067 198 I HN 0.385 nan 8.210 nan 0.000 0.413 199 L N 0.331 121.219 121.223 -0.558 0.000 2.046 199 L HA -0.231 4.109 4.340 0.000 0.000 0.208 199 L C 2.232 178.941 176.870 -0.269 0.000 1.077 199 L CA 1.312 55.789 54.840 -0.605 0.000 0.747 199 L CB -0.811 40.841 42.059 -0.679 0.000 0.896 199 L HN 0.196 nan 8.230 nan 0.000 0.432 200 D N -0.118 120.188 120.400 -0.157 0.000 2.123 200 D HA -0.229 4.411 4.640 0.000 0.000 0.196 200 D C 2.156 178.440 176.300 -0.027 0.000 0.992 200 D CA 1.198 55.175 54.000 -0.039 0.000 0.833 200 D CB -0.180 40.611 40.800 -0.015 0.000 0.954 200 D HN 0.205 nan 8.370 nan 0.000 0.455 201 M N 0.454 120.013 119.600 -0.069 0.000 2.159 201 M HA -0.133 4.347 4.480 0.000 0.000 0.263 201 M C 1.943 178.229 176.300 -0.023 0.000 1.063 201 M CA 1.127 56.403 55.300 -0.040 0.000 1.110 201 M CB -0.416 32.150 32.600 -0.056 0.000 1.374 201 M HN 0.021 nan 8.290 nan 0.000 0.411 202 L N -0.005 121.181 121.223 -0.062 0.000 2.017 202 L HA -0.252 4.088 4.340 0.000 0.000 0.208 202 L C 2.176 179.131 176.870 0.142 0.000 1.073 202 L CA 1.413 56.270 54.840 0.028 0.000 0.745 202 L CB -1.175 40.856 42.059 -0.047 0.000 0.894 202 L HN 0.232 nan 8.230 nan 0.000 0.432 203 D N 0.371 120.872 120.400 0.168 0.000 2.104 203 D HA -0.194 4.446 4.640 0.000 0.000 0.194 203 D C 2.095 178.458 176.300 0.104 0.000 0.994 203 D CA 1.328 55.440 54.000 0.187 0.000 0.830 203 D CB -0.148 40.766 40.800 0.190 0.000 0.959 203 D HN 0.398 nan 8.370 nan 0.000 0.452 204 E N 0.240 120.482 120.200 0.069 0.000 2.265 204 E HA -0.114 4.236 4.350 0.000 0.000 0.196 204 E C 1.456 178.085 176.600 0.049 0.000 0.996 204 E CA 0.743 57.172 56.400 0.048 0.000 0.832 204 E CB 0.051 29.770 29.700 0.032 0.000 0.756 204 E HN 0.260 nan 8.360 nan 0.000 0.491 205 K N -0.473 119.963 120.400 0.060 0.000 2.374 205 K HA 0.132 4.453 4.320 0.000 0.000 0.196 205 K C 0.654 177.298 176.600 0.072 0.000 1.023 205 K CA 0.409 56.732 56.287 0.060 0.000 1.103 205 K CB 1.024 33.564 32.500 0.066 0.000 0.848 205 K HN 0.173 nan 8.250 nan 0.000 0.528 206 G N 2.440 111.288 108.800 0.081 0.000 2.246 206 G HA2 -0.259 3.701 3.960 0.000 0.000 0.273 206 G HA3 -0.259 3.701 3.960 0.000 0.000 0.273 206 G C -0.043 174.913 174.900 0.093 0.000 1.055 206 G CA -0.063 45.081 45.100 0.075 0.000 0.851 206 G HN 0.258 nan 8.290 nan 0.000 0.500 207 I N 0.785 121.444 120.570 0.148 0.000 2.385 207 I HA 0.556 4.726 4.170 0.000 0.000 0.294 207 I C 0.978 177.228 176.117 0.221 0.000 0.988 207 I CA -0.597 60.816 61.300 0.189 0.000 1.265 207 I CB 1.690 39.848 38.000 0.263 0.000 1.388 207 I HN 0.313 nan 8.210 nan 0.000 0.480 208 A N 8.329 131.218 122.820 0.114 0.000 2.401 208 A HA 0.508 4.828 4.320 0.000 0.000 0.259 208 A C -0.787 176.846 177.584 0.082 0.000 1.103 208 A CA -0.198 51.837 52.037 -0.004 0.000 0.789 208 A CB 0.302 19.236 19.000 -0.109 0.000 1.035 208 A HN 0.831 nan 8.150 nan 0.000 0.491 209 W N 0.704 121.923 121.300 -0.135 0.000 3.137 209 W HA 0.670 5.327 4.660 -0.006 0.000 0.324 209 W C -0.937 175.463 176.519 -0.198 0.000 1.253 209 W CA -0.374 56.833 57.345 -0.230 0.000 1.183 209 W CB 0.687 30.062 29.460 -0.141 0.000 1.424 209 W HN 1.136 nan 8.180 nan 0.000 0.566 210 S N 0.929 116.620 115.700 -0.015 0.000 2.607 210 S HA 0.795 5.265 4.470 0.000 0.000 0.273 210 S C -1.389 173.255 174.600 0.073 0.000 1.148 210 S CA -1.088 57.078 58.200 -0.058 0.000 0.833 210 S CB 2.284 65.417 63.200 -0.111 0.000 1.130 210 S HN 0.525 nan 8.310 nan 0.000 0.470 211 L N 2.275 123.429 121.223 -0.114 0.000 2.317 211 L HA 0.627 4.967 4.340 0.000 0.000 0.281 211 L C -0.440 176.135 176.870 -0.490 0.000 1.024 211 L CA -0.639 54.161 54.840 -0.067 0.000 0.810 211 L CB 1.165 43.283 42.059 0.099 0.000 1.240 211 L HN 0.698 nan 8.230 nan 0.000 0.427 212 H N 0.646 119.796 119.070 0.133 0.000 2.821 212 H HA 0.223 4.781 4.556 0.002 0.000 0.373 212 H C -0.008 175.368 175.328 0.080 0.000 1.165 212 H CA -0.481 55.618 56.048 0.086 0.000 1.154 212 H CB 2.419 32.216 29.762 0.059 0.000 1.765 212 H HN 0.613 nan 8.280 nan 0.000 0.549 213 S N 0.216 116.041 115.700 0.209 0.000 2.540 213 S HA 0.153 4.623 4.470 0.000 0.000 0.218 213 S C 0.377 175.152 174.600 0.292 0.000 0.977 213 S CA -0.006 58.336 58.200 0.237 0.000 0.918 213 S CB 0.103 63.414 63.200 0.185 0.000 0.806 213 S HN 0.586 nan 8.310 nan 0.000 0.496 214 S N -0.449 115.360 115.700 0.181 0.000 2.565 214 S HA 0.604 5.074 4.470 0.000 0.000 0.269 214 S C 0.258 174.861 174.600 0.004 0.000 1.153 214 S CA -0.939 57.352 58.200 0.152 0.000 0.835 214 S CB 0.326 63.608 63.200 0.137 0.000 1.122 214 S HN 0.087 nan 8.310 nan 0.000 0.462 215 I N 0.821 121.388 120.570 -0.005 0.000 2.480 215 I HA -0.011 4.159 4.170 0.000 0.000 0.251 215 I C 2.024 178.100 176.117 -0.068 0.000 1.124 215 I CA 0.772 62.030 61.300 -0.071 0.000 1.444 215 I CB -0.345 37.639 38.000 -0.028 0.000 1.098 215 I HN 0.650 nan 8.210 nan 0.000 0.428 216 E N 1.382 121.573 120.200 -0.015 0.000 2.118 216 E HA -0.265 4.085 4.350 0.000 0.000 0.195 216 E C 1.849 178.419 176.600 -0.050 0.000 0.992 216 E CA 1.449 57.838 56.400 -0.018 0.000 0.804 216 E CB -0.496 29.216 29.700 0.020 0.000 0.741 216 E HN 0.633 nan 8.360 nan 0.000 0.458 217 E N 0.523 120.694 120.200 -0.048 0.000 2.338 217 E HA -0.118 4.232 4.350 0.000 0.000 0.197 217 E C 1.310 177.811 176.600 -0.164 0.000 1.007 217 E CA 1.515 57.877 56.400 -0.063 0.000 0.849 217 E CB 0.032 29.735 29.700 0.005 0.000 0.774 217 E HN 0.328 nan 8.360 nan 0.000 0.506 218 V N -2.761 116.989 119.914 -0.272 0.000 3.346 218 V HA 0.212 4.332 4.120 0.000 0.000 0.309 218 V C 1.830 177.714 176.094 -0.351 0.000 1.457 218 V CA 0.140 62.191 62.300 -0.414 0.000 1.069 218 V CB 0.424 31.783 31.823 -0.774 0.000 0.944 218 V HN 0.041 nan 8.190 nan 0.000 0.449 219 M N 3.284 122.751 119.600 -0.222 0.000 2.089 219 M HA -0.078 4.402 4.480 0.000 0.000 0.257 219 M C 2.048 178.256 176.300 -0.154 0.000 1.071 219 M CA 2.801 58.000 55.300 -0.169 0.000 1.096 219 M CB -0.752 31.784 32.600 -0.105 0.000 1.330 219 M HN 0.450 nan 8.290 nan 0.000 0.403 220 A N -0.622 122.122 122.820 -0.128 0.000 2.070 220 A HA -0.108 4.212 4.320 0.000 0.000 0.220 220 A C 1.846 179.372 177.584 -0.098 0.000 1.159 220 A CA 1.721 53.701 52.037 -0.095 0.000 0.656 220 A CB -0.662 18.297 19.000 -0.069 0.000 0.800 220 A HN 0.648 nan 8.150 nan 0.000 0.453 221 E N -0.228 119.891 120.200 -0.135 0.000 2.400 221 E HA 0.076 4.427 4.350 0.000 0.000 0.195 221 E C 0.857 177.434 176.600 -0.037 0.000 1.012 221 E CA 0.599 56.962 56.400 -0.063 0.000 0.875 221 E CB -0.420 29.229 29.700 -0.087 0.000 0.859 221 E HN 0.540 nan 8.360 nan 0.000 0.498 222 V N -0.189 119.641 119.914 -0.139 0.000 2.686 222 V HA 0.250 4.371 4.120 0.000 0.000 0.295 222 V C 0.593 176.660 176.094 -0.044 0.000 1.057 222 V CA -0.455 61.798 62.300 -0.079 0.000 1.012 222 V CB 1.651 33.388 31.823 -0.143 0.000 1.006 222 V HN -0.204 nan 8.190 nan 0.000 0.477 223 D N 2.259 122.655 120.400 -0.006 0.000 2.323 223 D HA 0.245 4.885 4.640 0.000 0.000 0.218 223 D C 0.313 176.606 176.300 -0.012 0.000 0.973 223 D CA 1.054 55.035 54.000 -0.032 0.000 0.890 223 D CB 0.674 41.446 40.800 -0.046 0.000 1.011 223 D HN 0.427 nan 8.370 nan 0.000 0.499 224 I N 1.869 122.449 120.570 0.018 0.000 2.447 224 I HA 0.213 4.383 4.170 0.000 0.000 0.287 224 I C -0.792 175.378 176.117 0.089 0.000 1.023 224 I CA -0.838 60.497 61.300 0.059 0.000 1.083 224 I CB 2.244 40.293 38.000 0.082 0.000 1.245 224 I HN -0.161 nan 8.210 nan 0.000 0.434 225 L N 8.375 129.656 121.223 0.096 0.000 2.277 225 L HA 0.387 4.727 4.340 0.000 0.000 0.284 225 L C -1.352 175.610 176.870 0.153 0.000 1.028 225 L CA -0.331 54.565 54.840 0.094 0.000 0.835 225 L CB 0.731 42.812 42.059 0.037 0.000 1.215 225 L HN 0.411 nan 8.230 nan 0.000 0.425 226 Y N 6.261 126.592 120.300 0.052 0.000 2.595 226 Y HA 0.493 5.044 4.550 0.000 0.000 0.336 226 Y C -0.286 175.605 175.900 -0.015 0.000 0.996 226 Y CA -0.729 57.398 58.100 0.045 0.000 1.260 226 Y CB 0.549 39.053 38.460 0.073 0.000 1.108 226 Y HN 0.493 nan 8.280 nan 0.000 0.509 227 M N 4.057 123.546 119.600 -0.185 0.000 2.288 227 M HA 0.362 4.843 4.480 0.000 0.000 0.334 227 M C 0.165 176.075 176.300 -0.650 0.000 1.150 227 M CA -0.117 55.032 55.300 -0.251 0.000 1.118 227 M CB 1.167 33.680 32.600 -0.146 0.000 1.501 227 M HN 0.654 nan 8.290 nan 0.000 0.462 228 T N -0.380 113.892 114.554 -0.470 0.000 2.883 228 T HA 0.646 4.996 4.350 0.000 0.000 0.301 228 T C -0.604 174.009 174.700 -0.145 0.000 1.158 228 T CA -1.135 60.702 62.100 -0.439 0.000 1.007 228 T CB 2.535 71.352 68.868 -0.084 0.000 1.186 228 T HN 0.745 nan 8.240 nan 0.000 0.499 229 R N 1.128 121.635 120.500 0.012 0.000 2.459 229 R HA 0.607 4.947 4.340 0.000 0.000 0.281 229 R C -0.611 175.750 176.300 0.103 0.000 1.050 229 R CA -0.653 55.524 56.100 0.128 0.000 1.055 229 R CB 0.865 31.271 30.300 0.177 0.000 1.045 229 R HN 0.602 nan 8.270 nan 0.000 0.495 230 V N 4.880 124.854 119.914 0.099 0.000 2.521 230 V HA -0.019 4.101 4.120 0.000 0.000 0.286 230 V C 0.356 176.506 176.094 0.093 0.000 1.034 230 V CA 0.156 62.519 62.300 0.105 0.000 1.045 230 V CB 1.358 33.235 31.823 0.089 0.000 0.974 230 V HN 0.755 nan 8.190 nan 0.000 0.480 231 Q N 4.696 124.564 119.800 0.114 0.000 3.184 231 Q HA 0.046 4.387 4.340 0.000 0.000 0.288 231 Q C 1.336 177.333 176.000 -0.005 0.000 1.412 231 Q CA -0.055 55.786 55.803 0.065 0.000 0.991 231 Q CB -0.112 28.681 28.738 0.092 0.000 1.688 231 Q HN 0.720 nan 8.270 nan 0.000 0.554 232 K N 2.188 122.590 120.400 0.004 0.000 2.077 232 K HA -0.239 4.081 4.320 0.000 0.000 0.213 232 K C 1.579 178.145 176.600 -0.058 0.000 1.051 232 K CA 1.973 58.245 56.287 -0.026 0.000 0.929 232 K CB 0.263 32.745 32.500 -0.029 0.000 0.715 232 K HN 0.395 nan 8.250 nan 0.000 0.451 233 E N 0.528 120.698 120.200 -0.050 0.000 2.472 233 E HA -0.184 4.166 4.350 0.000 0.000 0.200 233 E C 1.009 177.555 176.600 -0.090 0.000 1.046 233 E CA 0.875 57.243 56.400 -0.054 0.000 0.871 233 E CB 0.042 29.726 29.700 -0.027 0.000 0.806 233 E HN 0.444 nan 8.360 nan 0.000 0.533 234 R N 0.413 120.805 120.500 -0.180 0.000 2.335 234 R HA 0.324 4.664 4.340 0.000 0.000 0.210 234 R C 0.764 176.743 176.300 -0.535 0.000 0.892 234 R CA -0.247 55.640 56.100 -0.355 0.000 1.048 234 R CB 0.363 30.353 30.300 -0.517 0.000 1.067 234 R HN 0.101 nan 8.270 nan 0.000 0.524 235 L N 2.593 123.625 121.223 -0.318 0.000 2.525 235 L HA -0.006 4.334 4.340 0.000 0.000 0.278 235 L C 0.776 177.679 176.870 0.054 0.000 1.218 235 L CA 0.369 55.141 54.840 -0.114 0.000 0.878 235 L CB 0.154 42.297 42.059 0.139 0.000 1.127 235 L HN 0.089 nan 8.230 nan 0.000 0.492 236 D N 4.363 124.803 120.400 0.067 0.000 2.344 236 D HA 0.106 4.746 4.640 0.000 0.000 0.244 236 D C -1.818 174.357 176.300 -0.207 0.000 1.134 236 D CA -1.632 52.367 54.000 -0.001 0.000 0.930 236 D CB 2.020 42.844 40.800 0.039 0.000 1.175 236 D HN 0.216 nan 8.370 nan 0.000 0.437 237 P HA -0.141 nan 4.420 nan 0.000 0.218 237 P C 1.251 178.187 177.300 -0.606 0.000 1.148 237 P CA 1.385 63.772 63.100 -1.189 0.000 0.822 237 P CB 0.027 31.318 31.700 -0.682 0.000 0.784 238 S N -1.147 114.398 115.700 -0.258 0.000 2.547 238 S HA -0.093 4.378 4.470 0.000 0.000 0.235 238 S C 1.250 175.830 174.600 -0.032 0.000 0.980 238 S CA 0.892 59.026 58.200 -0.111 0.000 0.941 238 S CB -0.879 62.292 63.200 -0.049 0.000 0.763 238 S HN 0.277 nan 8.310 nan 0.000 0.532 239 E N -0.768 119.435 120.200 0.006 0.000 2.583 239 E HA 0.215 4.565 4.350 0.000 0.000 0.213 239 E C 0.272 177.005 176.600 0.221 0.000 0.989 239 E CA -0.325 56.148 56.400 0.122 0.000 0.991 239 E CB 0.074 29.888 29.700 0.190 0.000 1.040 239 E HN 0.380 nan 8.360 nan 0.000 0.481 240 Y N 0.823 121.145 120.300 0.036 0.000 2.256 240 Y HA -0.147 4.404 4.550 0.003 0.000 0.288 240 Y C 2.344 178.258 175.900 0.023 0.000 1.155 240 Y CA 0.873 58.987 58.100 0.024 0.000 1.203 240 Y CB -0.788 37.681 38.460 0.015 0.000 0.980 240 Y HN 0.147 nan 8.280 nan 0.000 0.530 241 A N -0.118 122.808 122.820 0.178 0.000 2.172 241 A HA -0.127 4.194 4.320 0.000 0.000 0.216 241 A C 1.726 179.356 177.584 0.077 0.000 1.154 241 A CA 1.106 53.204 52.037 0.102 0.000 0.701 241 A CB -0.498 18.546 19.000 0.073 0.000 0.789 241 A HN 0.409 nan 8.150 nan 0.000 0.465 242 N N -0.313 118.444 118.700 0.096 0.000 2.268 242 N HA 0.023 4.763 4.740 0.000 0.000 0.204 242 N C 1.267 176.820 175.510 0.072 0.000 1.124 242 N CA 0.431 53.528 53.050 0.078 0.000 0.838 242 N CB 0.763 39.313 38.487 0.104 0.000 0.994 242 N HN 0.285 nan 8.380 nan 0.000 0.489 243 V N 0.830 120.780 119.914 0.060 0.000 2.407 243 V HA -0.114 4.006 4.120 0.000 0.000 0.248 243 V C 0.799 176.905 176.094 0.020 0.000 1.055 243 V CA 1.473 63.793 62.300 0.032 0.000 1.049 243 V CB -0.061 31.756 31.823 -0.010 0.000 0.662 243 V HN 0.163 nan 8.190 nan 0.000 0.455 244 K N 0.938 121.344 120.400 0.010 0.000 2.185 244 K HA 0.514 4.834 4.320 0.000 0.000 0.271 244 K C 0.157 176.755 176.600 -0.003 0.000 1.013 244 K CA 0.163 56.450 56.287 0.001 0.000 0.943 244 K CB 1.118 33.612 32.500 -0.010 0.000 0.998 244 K HN 0.411 nan 8.250 nan 0.000 0.468 245 A N 2.009 124.831 122.820 0.004 0.000 2.546 245 A HA -0.089 4.231 4.320 0.000 0.000 0.243 245 A C 1.029 178.569 177.584 -0.074 0.000 1.063 245 A CA 0.253 52.295 52.037 0.008 0.000 0.757 245 A CB 0.264 19.284 19.000 0.034 0.000 0.991 245 A HN 0.940 nan 8.150 nan 0.000 0.503 246 Q N 1.119 120.815 119.800 -0.172 0.000 2.302 246 Q HA 0.138 4.478 4.340 0.000 0.000 0.202 246 Q C -0.903 174.649 176.000 -0.747 0.000 0.936 246 Q CA 0.689 56.188 55.803 -0.507 0.000 0.886 246 Q CB 0.159 28.442 28.738 -0.757 0.000 0.986 246 Q HN 0.743 nan 8.270 nan 0.000 0.487 247 F N 0.317 120.294 119.950 0.045 0.000 2.467 247 F HA 0.464 4.990 4.527 -0.002 0.000 0.336 247 F C -0.734 175.086 175.800 0.034 0.000 1.123 247 F CA -1.082 56.943 58.000 0.042 0.000 0.964 247 F CB 1.767 40.797 39.000 0.050 0.000 1.136 247 F HN -0.347 nan 8.300 nan 0.000 0.447 248 V N 4.969 124.973 119.914 0.150 0.000 2.376 248 V HA 0.333 4.453 4.120 0.000 0.000 0.287 248 V C -0.643 175.506 176.094 0.093 0.000 1.015 248 V CA -0.692 61.665 62.300 0.096 0.000 0.834 248 V CB 1.687 33.541 31.823 0.051 0.000 1.001 248 V HN 0.593 nan 8.190 nan 0.000 0.428 249 L N 7.165 128.436 121.223 0.080 0.000 2.290 249 L HA 0.593 4.933 4.340 0.000 0.000 0.284 249 L C 0.176 177.074 176.870 0.046 0.000 1.078 249 L CA 0.504 55.382 54.840 0.062 0.000 0.815 249 L CB 0.610 42.703 42.059 0.056 0.000 1.162 249 L HN 0.594 nan 8.230 nan 0.000 0.435 250 R N 3.168 123.691 120.500 0.037 0.000 2.873 250 R HA 0.645 4.986 4.340 0.000 0.000 0.264 250 R C 0.875 177.180 176.300 0.009 0.000 1.026 250 R CA -0.173 55.943 56.100 0.027 0.000 1.002 250 R CB 1.433 31.748 30.300 0.025 0.000 1.174 250 R HN 0.766 nan 8.270 nan 0.000 0.488 251 A N 0.684 123.507 122.820 0.006 0.000 1.933 251 A HA -0.196 4.124 4.320 0.000 0.000 0.218 251 A C 1.936 179.463 177.584 -0.096 0.000 1.175 251 A CA 2.159 54.188 52.037 -0.013 0.000 0.628 251 A CB -0.754 18.249 19.000 0.006 0.000 0.814 251 A HN 0.801 nan 8.150 nan 0.000 0.444 252 S N 0.209 115.836 115.700 -0.121 0.000 2.419 252 S HA -0.167 4.303 4.470 0.000 0.000 0.233 252 S C 1.149 175.574 174.600 -0.291 0.000 1.016 252 S CA 1.293 59.328 58.200 -0.275 0.000 0.974 252 S CB -0.518 62.622 63.200 -0.101 0.000 0.786 252 S HN 0.542 nan 8.310 nan 0.000 0.492 253 D N 1.625 121.977 120.400 -0.080 0.000 2.384 253 D HA 0.047 4.687 4.640 0.000 0.000 0.222 253 D C 1.234 177.513 176.300 -0.035 0.000 0.976 253 D CA 0.600 54.600 54.000 0.000 0.000 0.915 253 D CB -0.177 40.633 40.800 0.017 0.000 0.896 253 D HN 0.476 nan 8.370 nan 0.000 0.523 254 L N -0.289 120.863 121.223 -0.118 0.000 2.628 254 L HA 0.099 4.439 4.340 0.000 0.000 0.229 254 L C 1.541 178.356 176.870 -0.092 0.000 1.137 254 L CA -0.108 54.648 54.840 -0.140 0.000 0.909 254 L CB -0.224 41.737 42.059 -0.163 0.000 1.137 254 L HN -0.034 nan 8.230 nan 0.000 0.470 255 H N 0.216 119.268 119.070 -0.030 0.000 2.289 255 H HA -0.144 4.412 4.556 -0.000 0.000 0.294 255 H C 1.423 176.736 175.328 -0.025 0.000 1.095 255 H CA 1.867 57.907 56.048 -0.013 0.000 1.256 255 H CB 0.018 29.775 29.762 -0.009 0.000 1.359 255 H HN 0.281 nan 8.280 nan 0.000 0.487 256 N N 0.608 119.373 118.700 0.109 0.000 2.268 256 N HA 0.199 4.940 4.740 0.000 0.000 0.204 256 N C -0.132 175.359 175.510 -0.031 0.000 1.124 256 N CA 0.343 53.410 53.050 0.027 0.000 0.838 256 N CB 0.433 38.924 38.487 0.007 0.000 0.994 256 N HN 0.253 nan 8.380 nan 0.000 0.489 257 A N 0.971 123.742 122.820 -0.081 0.000 2.386 257 A HA 0.215 4.535 4.320 0.000 0.000 0.248 257 A C 0.530 178.080 177.584 -0.056 0.000 1.082 257 A CA -0.316 51.632 52.037 -0.148 0.000 0.789 257 A CB 0.670 19.425 19.000 -0.409 0.000 1.025 257 A HN 0.115 nan 8.150 nan 0.000 0.490 258 K N 1.008 121.383 120.400 -0.041 0.000 2.319 258 K HA 0.273 4.593 4.320 0.000 0.000 0.265 258 K C 1.320 177.983 176.600 0.104 0.000 1.000 258 K CA 0.316 56.606 56.287 0.005 0.000 0.943 258 K CB 0.568 33.052 32.500 -0.026 0.000 0.950 258 K HN 0.716 nan 8.250 nan 0.000 0.485 259 A N 2.834 125.700 122.820 0.077 0.000 1.940 259 A HA -0.218 4.102 4.320 0.000 0.000 0.219 259 A C 1.702 179.304 177.584 0.030 0.000 1.176 259 A CA 1.933 54.019 52.037 0.081 0.000 0.631 259 A CB -0.702 18.302 19.000 0.006 0.000 0.814 259 A HN 0.973 nan 8.150 nan 0.000 0.446 260 N N -1.083 117.610 118.700 -0.010 0.000 2.515 260 N HA -0.039 4.702 4.740 0.000 0.000 0.185 260 N C 0.851 176.335 175.510 -0.043 0.000 1.109 260 N CA 0.209 53.219 53.050 -0.067 0.000 0.903 260 N CB -0.216 38.219 38.487 -0.086 0.000 0.969 260 N HN 0.442 nan 8.380 nan 0.000 0.450 261 M N 1.771 121.411 119.600 0.068 0.000 2.245 261 M HA 0.113 4.593 4.480 0.000 0.000 0.344 261 M C -0.711 175.667 176.300 0.131 0.000 1.170 261 M CA 0.476 55.817 55.300 0.068 0.000 1.135 261 M CB 0.751 33.364 32.600 0.022 0.000 1.574 261 M HN -0.102 nan 8.290 nan 0.000 0.452 262 K N 3.770 124.195 120.400 0.041 0.000 2.316 262 K HA 0.518 4.838 4.320 0.000 0.000 0.251 262 K C -1.423 175.255 176.600 0.130 0.000 0.934 262 K CA -0.694 55.632 56.287 0.065 0.000 0.802 262 K CB 2.112 34.561 32.500 -0.085 0.000 1.171 262 K HN 0.558 nan 8.250 nan 0.000 0.426 263 V N 4.556 124.589 119.914 0.198 0.000 2.406 263 V HA 0.378 4.498 4.120 0.000 0.000 0.272 263 V C 0.291 176.562 176.094 0.294 0.000 1.043 263 V CA -0.627 61.806 62.300 0.221 0.000 0.915 263 V CB 0.555 32.546 31.823 0.279 0.000 0.988 263 V HN 0.467 nan 8.190 nan 0.000 0.466 264 L N 4.409 125.754 121.223 0.203 0.000 2.303 264 L HA 0.749 5.089 4.340 0.000 0.000 0.266 264 L C -0.593 176.233 176.870 -0.073 0.000 1.011 264 L CA -0.814 54.114 54.840 0.147 0.000 0.818 264 L CB 2.045 44.183 42.059 0.132 0.000 1.326 264 L HN 0.609 nan 8.230 nan 0.000 0.435 265 H N 2.114 121.023 119.070 -0.268 0.000 3.184 265 H HA 0.150 4.707 4.556 0.001 0.000 0.317 265 H C -2.493 172.672 175.328 -0.272 0.000 1.065 265 H CA -1.197 54.610 56.048 -0.403 0.000 1.462 265 H CB 2.623 32.164 29.762 -0.367 0.000 2.037 265 H HN 0.226 nan 8.280 nan 0.000 0.431 266 P HA -0.090 nan 4.420 nan 0.000 0.218 266 P C 0.073 177.473 177.300 0.166 0.000 1.146 266 P CA 0.672 63.835 63.100 0.105 0.000 0.813 266 P CB 1.021 32.794 31.700 0.121 0.000 0.778 267 L N -3.094 118.284 121.223 0.259 0.000 0.585 267 L HA -0.094 4.246 4.340 0.000 0.000 0.356 267 L C -2.238 174.684 176.870 0.087 0.000 0.963 267 L CA -0.800 54.025 54.840 -0.024 0.000 1.223 267 L CB -1.869 40.153 42.059 -0.061 0.000 0.011 267 L HN 0.052 nan 8.230 nan 0.000 0.091 268 P HA 0.247 nan 4.420 nan 0.000 0.274 268 P C -1.306 175.894 177.300 -0.167 0.000 1.237 268 P CA -0.409 62.651 63.100 -0.067 0.000 0.793 268 P CB 0.726 32.422 31.700 -0.007 0.000 0.977 269 R N 0.521 120.813 120.500 -0.347 0.000 2.573 269 R HA 0.576 4.916 4.340 0.000 0.000 0.272 269 R C -0.043 176.198 176.300 -0.098 0.000 1.009 269 R CA -0.953 54.961 56.100 -0.311 0.000 1.059 269 R CB 0.522 30.524 30.300 -0.495 0.000 1.112 269 R HN 0.153 nan 8.270 nan 0.000 0.517 270 V N 0.147 120.049 119.914 -0.021 0.000 4.232 270 V HA -0.011 4.109 4.120 0.000 0.000 0.187 270 V C 0.782 176.870 176.094 -0.010 0.000 1.113 270 V CA 0.788 63.085 62.300 -0.005 0.000 1.463 270 V CB 0.222 32.056 31.823 0.017 0.000 1.877 270 V HN 1.060 nan 8.190 nan 0.000 0.437 271 D N -0.186 120.219 120.400 0.008 0.000 2.431 271 D HA -0.048 4.592 4.640 0.000 0.000 0.213 271 D C 1.445 177.756 176.300 0.019 0.000 1.130 271 D CA 0.322 54.326 54.000 0.007 0.000 0.834 271 D CB -0.166 40.639 40.800 0.009 0.000 0.985 271 D HN 0.622 nan 8.370 nan 0.000 0.504 272 E N 1.262 121.485 120.200 0.039 0.000 2.204 272 E HA -0.106 4.244 4.350 0.000 0.000 0.194 272 E C 0.591 177.219 176.600 0.046 0.000 0.989 272 E CA 0.447 56.888 56.400 0.068 0.000 0.824 272 E CB 0.099 29.866 29.700 0.111 0.000 0.756 272 E HN 0.375 nan 8.360 nan 0.000 0.477 273 I N 1.753 122.318 120.570 -0.008 0.000 2.382 273 I HA 0.346 4.516 4.170 0.000 0.000 0.285 273 I C 0.028 176.123 176.117 -0.036 0.000 1.007 273 I CA -0.932 60.339 61.300 -0.049 0.000 1.142 273 I CB 1.698 39.580 38.000 -0.196 0.000 1.289 273 I HN -0.013 nan 8.210 nan 0.000 0.453 274 A N 3.796 126.621 122.820 0.008 0.000 2.425 274 A HA 0.275 4.595 4.320 0.000 0.000 0.242 274 A C 1.428 179.037 177.584 0.041 0.000 1.077 274 A CA 0.097 52.147 52.037 0.022 0.000 0.781 274 A CB 0.235 19.254 19.000 0.030 0.000 1.020 274 A HN 0.860 nan 8.150 nan 0.000 0.494 275 T N -1.255 113.328 114.554 0.049 0.000 3.007 275 T HA -0.127 4.223 4.350 0.000 0.000 0.270 275 T C 0.921 175.675 174.700 0.090 0.000 1.107 275 T CA 1.358 63.506 62.100 0.081 0.000 1.118 275 T CB -0.424 68.487 68.868 0.073 0.000 0.889 275 T HN 0.776 nan 8.240 nan 0.000 0.506 276 D N 1.451 121.891 120.400 0.068 0.000 2.350 276 D HA -0.049 4.591 4.640 0.000 0.000 0.216 276 D C 1.791 178.138 176.300 0.079 0.000 0.968 276 D CA 0.226 54.263 54.000 0.062 0.000 0.894 276 D CB -0.725 40.100 40.800 0.041 0.000 0.909 276 D HN 0.412 nan 8.370 nan 0.000 0.520 277 V N 1.039 121.015 119.914 0.104 0.000 2.667 277 V HA -0.171 3.949 4.120 0.000 0.000 0.252 277 V C 1.612 177.807 176.094 0.169 0.000 1.065 277 V CA 1.616 63.998 62.300 0.138 0.000 1.083 277 V CB -0.458 31.465 31.823 0.166 0.000 0.692 277 V HN 0.063 nan 8.190 nan 0.000 0.468 278 D N 0.891 121.405 120.400 0.190 0.000 2.149 278 D HA -0.186 4.454 4.640 0.000 0.000 0.198 278 D C 2.049 178.408 176.300 0.098 0.000 0.990 278 D CA 1.268 55.378 54.000 0.184 0.000 0.839 278 D CB -0.229 40.718 40.800 0.246 0.000 0.948 278 D HN 0.429 nan 8.370 nan 0.000 0.460 279 K N 0.236 120.686 120.400 0.084 0.000 2.459 279 K HA 0.041 4.361 4.320 0.000 0.000 0.193 279 K C 0.900 177.531 176.600 0.051 0.000 1.030 279 K CA 0.243 56.563 56.287 0.055 0.000 1.026 279 K CB 0.094 32.622 32.500 0.047 0.000 0.809 279 K HN 0.234 nan 8.250 nan 0.000 0.504 280 T N -1.315 113.281 114.554 0.070 0.000 2.849 280 T HA 0.171 4.521 4.350 0.000 0.000 0.284 280 T C -1.779 172.950 174.700 0.048 0.000 1.004 280 T CA -1.780 60.364 62.100 0.074 0.000 1.021 280 T CB 1.012 69.965 68.868 0.142 0.000 1.013 280 T HN -0.193 nan 8.240 nan 0.000 0.527 281 P HA -0.035 nan 4.420 nan 0.000 0.226 281 P C 1.155 178.386 177.300 -0.115 0.000 1.153 281 P CA 1.018 64.062 63.100 -0.094 0.000 0.777 281 P CB -0.080 31.482 31.700 -0.229 0.000 0.794 282 H N -0.310 118.803 119.070 0.072 0.000 2.512 282 H HA 0.249 4.805 4.556 0.000 0.000 0.279 282 H C 0.864 176.265 175.328 0.121 0.000 0.999 282 H CA 0.261 56.349 56.048 0.068 0.000 1.283 282 H CB -0.209 29.578 29.762 0.042 0.000 1.421 282 H HN 0.061 nan 8.280 nan 0.000 0.554 283 A N 0.978 123.905 122.820 0.180 0.000 2.522 283 A HA -0.037 4.283 4.320 0.000 0.000 0.256 283 A C 0.289 177.844 177.584 -0.047 0.000 1.086 283 A CA 0.086 52.094 52.037 -0.049 0.000 0.763 283 A CB -0.323 18.548 19.000 -0.216 0.000 1.024 283 A HN 0.686 nan 8.150 nan 0.000 0.502 284 W N 3.731 124.775 121.300 -0.428 0.000 1.737 284 W HA 0.091 4.751 4.660 -0.000 0.000 0.262 284 W C 0.064 176.428 176.519 -0.259 0.000 0.852 284 W CA -0.021 57.170 57.345 -0.257 0.000 1.462 284 W CB 0.273 29.690 29.460 -0.072 0.000 1.005 284 W HN 1.072 nan 8.180 nan 0.000 0.472 285 Y N -1.861 118.364 120.300 -0.125 0.000 2.314 285 Y HA -0.035 4.516 4.550 0.000 0.000 0.293 285 Y C 1.794 177.509 175.900 -0.308 0.000 1.129 285 Y CA 0.927 58.883 58.100 -0.241 0.000 1.201 285 Y CB -1.525 36.723 38.460 -0.354 0.000 0.999 285 Y HN -0.249 nan 8.280 nan 0.000 0.541 286 F N 0.881 120.723 119.950 -0.179 0.000 2.206 286 F HA -0.088 4.440 4.527 0.001 0.000 0.298 286 F C 2.229 177.895 175.800 -0.222 0.000 1.090 286 F CA 0.838 58.752 58.000 -0.143 0.000 1.323 286 F CB -0.951 37.948 39.000 -0.168 0.000 1.028 286 F HN 0.042 nan 8.300 nan 0.000 0.492 287 Q N 0.137 119.762 119.800 -0.292 0.000 2.084 287 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 287 Q C 2.256 178.193 176.000 -0.104 0.000 0.978 287 Q CA 1.695 57.263 55.803 -0.392 0.000 0.844 287 Q CB -0.585 27.445 28.738 -1.180 0.000 0.898 287 Q HN 0.497 nan 8.270 nan 0.000 0.426 288 Q N 0.029 119.814 119.800 -0.025 0.000 2.045 288 Q HA -0.257 4.083 4.340 0.000 0.000 0.206 288 Q C 1.968 178.027 176.000 0.098 0.000 0.991 288 Q CA 1.807 57.697 55.803 0.145 0.000 0.851 288 Q CB -0.299 28.542 28.738 0.173 0.000 0.911 288 Q HN 0.430 nan 8.270 nan 0.000 0.418 289 A N 0.391 123.255 122.820 0.073 0.000 1.940 289 A HA -0.161 4.159 4.320 0.000 0.000 0.219 289 A C 2.271 179.854 177.584 -0.002 0.000 1.176 289 A CA 1.795 53.865 52.037 0.055 0.000 0.631 289 A CB -1.370 17.693 19.000 0.105 0.000 0.814 289 A HN 0.648 nan 8.150 nan 0.000 0.446 290 G N -0.415 108.383 108.800 -0.004 0.000 2.432 290 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 290 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 290 G C 1.342 176.169 174.900 -0.122 0.000 1.135 290 G CA 1.007 46.071 45.100 -0.060 0.000 0.767 290 G HN 0.730 nan 8.290 nan 0.000 0.550 291 N N 0.458 119.169 118.700 0.018 0.000 2.453 291 N HA -0.025 4.715 4.740 0.000 0.000 0.183 291 N C 2.292 177.697 175.510 -0.176 0.000 1.041 291 N CA 0.331 53.405 53.050 0.041 0.000 0.900 291 N CB -0.066 38.586 38.487 0.276 0.000 0.961 291 N HN 0.337 nan 8.380 nan 0.000 0.443 292 G N 1.591 110.289 108.800 -0.170 0.000 2.450 292 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 292 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 292 G C 1.386 176.080 174.900 -0.344 0.000 1.130 292 G CA 0.397 45.367 45.100 -0.215 0.000 0.760 292 G HN 0.161 nan 8.290 nan 0.000 0.557 293 I N 0.531 120.810 120.570 -0.485 0.000 2.163 293 I HA -0.100 4.070 4.170 0.000 0.000 0.243 293 I C 2.538 178.302 176.117 -0.589 0.000 1.085 293 I CA 1.104 62.047 61.300 -0.595 0.000 1.347 293 I CB -1.212 36.293 38.000 -0.824 0.000 1.044 293 I HN 0.113 nan 8.210 nan 0.000 0.408 294 F N 1.161 120.967 119.950 -0.240 0.000 2.163 294 F HA 0.001 4.528 4.527 -0.000 0.000 0.297 294 F C 2.654 178.263 175.800 -0.319 0.000 1.094 294 F CA 0.911 58.729 58.000 -0.303 0.000 1.290 294 F CB -1.476 37.232 39.000 -0.487 0.000 1.017 294 F HN -0.007 nan 8.300 nan 0.000 0.483 295 A N 0.563 123.238 122.820 -0.242 0.000 1.902 295 A HA -0.161 4.160 4.320 0.000 0.000 0.217 295 A C 2.332 179.837 177.584 -0.133 0.000 1.181 295 A CA 1.491 53.429 52.037 -0.165 0.000 0.623 295 A CB -0.650 18.266 19.000 -0.140 0.000 0.818 295 A HN 0.315 nan 8.150 nan 0.000 0.443 296 R N -0.711 119.646 120.500 -0.237 0.000 2.115 296 R HA -0.068 4.272 4.340 0.000 0.000 0.226 296 R C 2.421 178.660 176.300 -0.103 0.000 1.100 296 R CA 1.274 57.189 56.100 -0.309 0.000 0.980 296 R CB -0.269 29.591 30.300 -0.733 0.000 0.875 296 R HN 0.662 nan 8.270 nan 0.000 0.445 297 Q N 0.261 120.015 119.800 -0.076 0.000 2.084 297 Q HA -0.111 4.230 4.340 0.000 0.000 0.202 297 Q C 2.254 178.279 176.000 0.042 0.000 0.978 297 Q CA 1.562 57.370 55.803 0.008 0.000 0.844 297 Q CB -0.125 28.629 28.738 0.026 0.000 0.898 297 Q HN 0.352 nan 8.270 nan 0.000 0.426 298 A N 0.872 123.712 122.820 0.033 0.000 1.877 298 A HA -0.193 4.127 4.320 0.000 0.000 0.216 298 A C 2.042 179.672 177.584 0.075 0.000 1.186 298 A CA 1.221 53.293 52.037 0.058 0.000 0.620 298 A CB -0.661 18.374 19.000 0.059 0.000 0.822 298 A HN 0.340 nan 8.150 nan 0.000 0.443 299 L N -0.276 120.992 121.223 0.076 0.000 2.046 299 L HA -0.103 4.237 4.340 0.000 0.000 0.208 299 L C 2.325 179.278 176.870 0.138 0.000 1.077 299 L CA 1.577 56.486 54.840 0.114 0.000 0.747 299 L CB -0.425 41.715 42.059 0.135 0.000 0.896 299 L HN 0.417 nan 8.230 nan 0.000 0.432 300 L N -0.950 120.363 121.223 0.151 0.000 2.046 300 L HA -0.200 4.141 4.340 0.000 0.000 0.208 300 L C 2.622 179.560 176.870 0.113 0.000 1.077 300 L CA 1.249 56.178 54.840 0.148 0.000 0.747 300 L CB -0.852 41.300 42.059 0.154 0.000 0.896 300 L HN 0.374 nan 8.230 nan 0.000 0.432 301 A N -0.164 122.715 122.820 0.098 0.000 1.930 301 A HA -0.123 4.197 4.320 0.000 0.000 0.217 301 A C 2.223 179.870 177.584 0.103 0.000 1.175 301 A CA 1.208 53.299 52.037 0.089 0.000 0.627 301 A CB -0.558 18.485 19.000 0.072 0.000 0.815 301 A HN 0.344 nan 8.150 nan 0.000 0.443 302 L N -0.790 120.497 121.223 0.106 0.000 2.093 302 L HA -0.115 4.225 4.340 0.000 0.000 0.208 302 L C 2.428 179.395 176.870 0.162 0.000 1.085 302 L CA 0.815 55.726 54.840 0.119 0.000 0.755 302 L CB -0.328 41.794 42.059 0.105 0.000 0.904 302 L HN 0.233 nan 8.230 nan 0.000 0.435 303 V N -0.335 119.662 119.914 0.138 0.000 2.591 303 V HA -0.172 3.948 4.120 0.000 0.000 0.249 303 V C 1.977 178.155 176.094 0.140 0.000 1.053 303 V CA 1.299 63.668 62.300 0.115 0.000 1.068 303 V CB 0.002 31.869 31.823 0.073 0.000 0.689 303 V HN 0.352 nan 8.190 nan 0.000 0.462 304 L N -0.132 121.190 121.223 0.165 0.000 2.554 304 L HA 0.236 4.576 4.340 0.000 0.000 0.225 304 L C 0.668 177.715 176.870 0.295 0.000 1.104 304 L CA 0.073 55.025 54.840 0.186 0.000 0.866 304 L CB 0.017 42.145 42.059 0.114 0.000 1.047 304 L HN 0.369 nan 8.230 nan 0.000 0.468 305 N N 0.049 118.899 118.700 0.249 0.000 2.407 305 N HA 0.154 4.894 4.740 0.000 0.000 0.277 305 N C 0.826 176.254 175.510 -0.135 0.000 0.995 305 N CA -0.459 52.651 53.050 0.101 0.000 0.903 305 N CB 1.260 39.778 38.487 0.051 0.000 1.218 305 N HN -0.065 nan 8.380 nan 0.000 0.487 306 R N 2.191 122.367 120.500 -0.540 0.000 2.094 306 R HA -0.106 4.234 4.340 0.000 0.000 0.239 306 R C -0.584 175.441 176.300 -0.458 0.000 1.137 306 R CA 1.424 56.894 56.100 -1.050 0.000 0.943 306 R CB -0.125 29.740 30.300 -0.725 0.000 0.850 306 R HN 0.662 nan 8.270 nan 0.000 0.433 307 D N 0.836 121.096 120.400 -0.232 0.000 2.255 307 D HA 0.161 4.801 4.640 0.000 0.000 0.249 307 D C -0.125 176.136 176.300 -0.064 0.000 1.078 307 D CA -0.218 53.709 54.000 -0.122 0.000 0.896 307 D CB 1.234 41.987 40.800 -0.078 0.000 1.194 307 D HN 0.135 nan 8.370 nan 0.000 0.429 308 L N 0.749 121.951 121.223 -0.037 0.000 2.452 308 L HA 0.128 4.468 4.340 0.000 0.000 0.267 308 L C 0.595 177.465 176.870 0.001 0.000 1.188 308 L CA -0.847 53.990 54.840 -0.004 0.000 0.821 308 L CB 0.553 42.617 42.059 0.008 0.000 1.102 308 L HN 0.186 nan 8.230 nan 0.000 0.470 309 V N 1.975 121.897 119.914 0.015 0.000 2.405 309 V HA 0.587 4.707 4.120 0.000 0.000 0.264 309 V C -0.065 176.040 176.094 0.018 0.000 1.048 309 V CA -0.421 61.888 62.300 0.016 0.000 0.966 309 V CB 0.426 32.263 31.823 0.025 0.000 1.015 309 V HN 0.708 nan 8.190 nan 0.000 0.477 310 L N 0.000 121.230 121.223 0.012 0.000 2.949 310 L HA 0.000 4.340 4.340 0.000 0.000 0.249 310 L CA 0.000 54.847 54.840 0.012 0.000 0.813 310 L CB 0.000 42.069 42.059 0.016 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502