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 1r0c_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 0.000 177.545 177.584 -0.065 0.000 1.274 1 A CA 0.000 51.916 52.037 -0.201 0.000 0.836 1 A CB 0.000 18.868 19.000 -0.220 0.000 0.831 2 N N 2.714 121.393 118.700 -0.035 0.000 2.415 2 N HA 0.395 5.134 4.740 -0.002 0.000 0.248 2 N C -1.767 173.788 175.510 0.076 0.000 1.271 2 N CA -0.684 52.384 53.050 0.030 0.000 0.913 2 N CB 0.423 38.938 38.487 0.046 0.000 1.129 2 N HN 0.188 nan 8.380 nan 0.000 0.444 3 P HA -0.135 nan 4.420 nan 0.000 0.218 3 P C 0.563 177.909 177.300 0.076 0.000 1.146 3 P CA 1.216 64.353 63.100 0.063 0.000 0.813 3 P CB 0.141 31.869 31.700 0.046 0.000 0.778 4 L N -3.662 117.615 121.223 0.089 0.000 2.628 4 L HA 0.120 4.459 4.340 -0.002 0.000 0.229 4 L C 0.685 177.612 176.870 0.095 0.000 1.137 4 L CA -0.642 54.244 54.840 0.078 0.000 0.909 4 L CB -0.506 41.595 42.059 0.070 0.000 1.137 4 L HN -0.036 nan 8.230 nan 0.000 0.470 5 Y N 2.513 122.810 120.300 -0.006 0.000 2.632 5 Y HA -0.097 4.452 4.550 -0.002 0.000 0.329 5 Y C 1.119 176.998 175.900 -0.036 0.000 1.174 5 Y CA -0.025 58.066 58.100 -0.013 0.000 1.469 5 Y CB 0.215 38.670 38.460 -0.008 0.000 1.242 5 Y HN 0.188 nan 8.280 nan 0.000 0.540 6 Q N 1.748 121.169 119.800 -0.632 0.000 2.452 6 Q HA -0.266 4.073 4.340 -0.002 0.000 0.248 6 Q C -0.541 175.237 176.000 -0.371 0.000 0.874 6 Q CA 1.053 56.511 55.803 -0.574 0.000 1.208 6 Q CB -0.963 27.370 28.738 -0.676 0.000 1.569 6 Q HN 0.626 nan 8.270 nan 0.000 0.579 7 K N 0.892 121.148 120.400 -0.240 0.000 2.098 7 K HA 0.350 4.669 4.320 -0.002 0.000 0.261 7 K C 0.250 176.732 176.600 -0.197 0.000 0.987 7 K CA -0.457 55.713 56.287 -0.195 0.000 0.916 7 K CB 0.641 33.108 32.500 -0.056 0.000 1.039 7 K HN 0.109 nan 8.250 nan 0.000 0.455 8 H N 1.768 120.826 119.070 -0.019 0.000 2.511 8 H HA 0.262 4.817 4.556 -0.002 0.000 0.346 8 H C 0.053 175.387 175.328 0.011 0.000 1.128 8 H CA -0.195 55.847 56.048 -0.010 0.000 1.342 8 H CB 0.996 30.749 29.762 -0.015 0.000 1.470 8 H HN 0.225 nan 8.280 nan 0.000 0.546 9 I N 4.626 125.291 120.570 0.158 0.000 2.621 9 I HA 0.015 4.183 4.170 -0.002 0.000 0.276 9 I C 0.525 176.706 176.117 0.105 0.000 1.118 9 I CA -0.169 61.202 61.300 0.117 0.000 1.159 9 I CB 0.127 38.199 38.000 0.119 0.000 1.357 9 I HN 0.413 nan 8.210 nan 0.000 0.513 10 I N 1.960 122.580 120.570 0.083 0.000 2.681 10 I HA 0.089 4.258 4.170 -0.002 0.000 0.247 10 I C 1.263 177.417 176.117 0.062 0.000 1.091 10 I CA 1.071 62.403 61.300 0.053 0.000 1.442 10 I CB 0.047 38.055 38.000 0.013 0.000 1.219 10 I HN 0.389 nan 8.210 nan 0.000 0.451 11 S N -0.385 115.350 115.700 0.057 0.000 2.503 11 S HA 0.339 4.808 4.470 -0.002 0.000 0.301 11 S C 0.887 175.528 174.600 0.069 0.000 1.087 11 S CA -0.579 57.657 58.200 0.060 0.000 1.042 11 S CB 0.874 64.098 63.200 0.040 0.000 1.043 11 S HN 0.168 nan 8.310 nan 0.000 0.489 12 I N 5.003 125.620 120.570 0.078 0.000 2.286 12 I HA -0.080 4.088 4.170 -0.002 0.000 0.248 12 I C 1.710 177.865 176.117 0.064 0.000 1.115 12 I CA 1.694 63.041 61.300 0.078 0.000 1.392 12 I CB -0.456 37.594 38.000 0.084 0.000 1.065 12 I HN 0.812 nan 8.210 nan 0.000 0.418 13 N N 0.222 118.955 118.700 0.055 0.000 2.609 13 N HA -0.135 4.604 4.740 -0.002 0.000 0.190 13 N C 0.415 175.945 175.510 0.033 0.000 1.157 13 N CA 0.468 53.543 53.050 0.041 0.000 0.918 13 N CB -0.021 38.488 38.487 0.036 0.000 0.978 13 N HN 0.386 nan 8.380 nan 0.000 0.448 14 D N 0.185 120.608 120.400 0.039 0.000 2.349 14 D HA 0.132 4.771 4.640 -0.002 0.000 0.214 14 D C -0.039 176.283 176.300 0.036 0.000 1.063 14 D CA 0.293 54.313 54.000 0.034 0.000 0.847 14 D CB 0.520 41.343 40.800 0.039 0.000 0.933 14 D HN 0.185 nan 8.370 nan 0.000 0.513 15 L N 1.131 122.379 121.223 0.042 0.000 2.282 15 L HA 0.293 4.632 4.340 -0.002 0.000 0.288 15 L C 0.757 177.643 176.870 0.027 0.000 1.033 15 L CA -0.712 54.153 54.840 0.042 0.000 0.807 15 L CB 1.689 43.784 42.059 0.061 0.000 1.209 15 L HN -0.149 nan 8.230 nan 0.000 0.423 16 S N 2.573 118.283 115.700 0.016 0.000 2.614 16 S HA 0.202 4.671 4.470 -0.002 0.000 0.265 16 S C 1.121 175.709 174.600 -0.019 0.000 1.303 16 S CA -0.611 57.584 58.200 -0.008 0.000 1.000 16 S CB 1.288 64.485 63.200 -0.006 0.000 0.935 16 S HN 0.794 nan 8.310 nan 0.000 0.551 17 R N 0.679 121.133 120.500 -0.077 0.000 2.139 17 R HA -0.184 4.155 4.340 -0.002 0.000 0.243 17 R C 0.762 177.043 176.300 -0.032 0.000 1.145 17 R CA 2.128 58.145 56.100 -0.138 0.000 0.976 17 R CB -0.728 29.410 30.300 -0.270 0.000 0.866 17 R HN 0.757 nan 8.270 nan 0.000 0.449 18 D N 0.828 121.221 120.400 -0.012 0.000 2.117 18 D HA -0.141 4.498 4.640 -0.002 0.000 0.198 18 D C 1.410 177.739 176.300 0.048 0.000 0.982 18 D CA 1.210 55.223 54.000 0.022 0.000 0.828 18 D CB -0.327 40.483 40.800 0.016 0.000 0.967 18 D HN 0.347 nan 8.370 nan 0.000 0.464 19 D N 0.700 121.127 120.400 0.044 0.000 2.097 19 D HA -0.100 4.539 4.640 -0.002 0.000 0.195 19 D C 2.475 178.826 176.300 0.086 0.000 0.989 19 D CA 0.453 54.489 54.000 0.060 0.000 0.827 19 D CB -0.253 40.579 40.800 0.053 0.000 0.966 19 D HN 0.237 nan 8.370 nan 0.000 0.456 20 L N 1.031 122.317 121.223 0.104 0.000 1.989 20 L HA -0.188 4.151 4.340 -0.002 0.000 0.211 20 L C 2.272 179.249 176.870 0.178 0.000 1.071 20 L CA 0.955 55.892 54.840 0.161 0.000 0.749 20 L CB -0.579 41.621 42.059 0.235 0.000 0.890 20 L HN -0.010 nan 8.230 nan 0.000 0.431 21 N N 0.289 119.097 118.700 0.180 0.000 2.104 21 N HA -0.215 4.524 4.740 -0.002 0.000 0.190 21 N C 1.832 177.418 175.510 0.125 0.000 1.024 21 N CA 1.420 54.571 53.050 0.169 0.000 0.853 21 N CB -0.418 38.156 38.487 0.144 0.000 1.008 21 N HN 0.189 nan 8.380 nan 0.000 0.424 22 L N 1.011 122.293 121.223 0.099 0.000 2.083 22 L HA -0.066 4.273 4.340 -0.002 0.000 0.209 22 L C 2.034 178.952 176.870 0.080 0.000 1.083 22 L CA 1.282 56.170 54.840 0.080 0.000 0.752 22 L CB -0.498 41.600 42.059 0.066 0.000 0.899 22 L HN -0.108 nan 8.230 nan 0.000 0.433 23 V N -0.441 119.526 119.914 0.088 0.000 2.379 23 V HA -0.249 3.870 4.120 -0.002 0.000 0.245 23 V C 2.532 178.670 176.094 0.074 0.000 1.044 23 V CA 1.837 64.180 62.300 0.072 0.000 1.036 23 V CB -0.461 31.407 31.823 0.075 0.000 0.664 23 V HN 0.436 nan 8.190 nan 0.000 0.453 24 L N 0.249 121.551 121.223 0.132 0.000 2.046 24 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 24 L C 2.755 179.745 176.870 0.200 0.000 1.077 24 L CA 1.685 56.653 54.840 0.214 0.000 0.747 24 L CB -0.906 41.306 42.059 0.254 0.000 0.896 24 L HN 0.348 nan 8.230 nan 0.000 0.432 25 A N -0.163 122.742 122.820 0.142 0.000 1.877 25 A HA -0.214 4.105 4.320 -0.002 0.000 0.216 25 A C 2.392 180.027 177.584 0.085 0.000 1.186 25 A CA 2.442 54.548 52.037 0.115 0.000 0.620 25 A CB -1.054 17.997 19.000 0.086 0.000 0.822 25 A HN 0.413 nan 8.150 nan 0.000 0.443 26 T N 0.505 115.095 114.554 0.059 0.000 2.720 26 T HA -0.070 4.278 4.350 -0.002 0.000 0.268 26 T C 2.198 176.900 174.700 0.004 0.000 1.037 26 T CA 1.700 63.820 62.100 0.033 0.000 1.144 26 T CB -0.538 68.349 68.868 0.032 0.000 0.864 26 T HN 0.625 nan 8.240 nan 0.000 0.444 27 A N 1.631 124.420 122.820 -0.052 0.000 1.883 27 A HA 0.083 4.402 4.320 -0.002 0.000 0.217 27 A C 2.688 180.184 177.584 -0.147 0.000 1.186 27 A CA 1.984 53.898 52.037 -0.206 0.000 0.624 27 A CB -1.217 17.394 19.000 -0.649 0.000 0.822 27 A HN 0.528 nan 8.150 nan 0.000 0.444 28 A N -0.427 122.441 122.820 0.079 0.000 1.933 28 A HA -0.161 4.157 4.320 -0.002 0.000 0.218 28 A C 2.109 179.702 177.584 0.016 0.000 1.175 28 A CA 1.869 54.012 52.037 0.177 0.000 0.628 28 A CB -0.394 18.756 19.000 0.249 0.000 0.814 28 A HN 0.575 nan 8.150 nan 0.000 0.444 29 K N -0.482 119.928 120.400 0.017 0.000 2.062 29 K HA 0.073 4.392 4.320 -0.002 0.000 0.205 29 K C 1.782 178.373 176.600 -0.016 0.000 1.051 29 K CA 1.124 57.412 56.287 0.003 0.000 0.941 29 K CB -0.292 32.220 32.500 0.019 0.000 0.719 29 K HN 0.436 nan 8.250 nan 0.000 0.440 30 L N 1.090 122.307 121.223 -0.010 0.000 2.141 30 L HA -0.146 4.193 4.340 -0.002 0.000 0.209 30 L C 2.556 179.410 176.870 -0.027 0.000 1.094 30 L CA 1.087 55.943 54.840 0.027 0.000 0.763 30 L CB -0.247 41.867 42.059 0.092 0.000 0.908 30 L HN 0.163 nan 8.230 nan 0.000 0.437 31 K N 0.410 120.658 120.400 -0.254 0.000 2.057 31 K HA -0.150 4.168 4.320 -0.002 0.000 0.206 31 K C 2.125 178.544 176.600 -0.301 0.000 1.050 31 K CA 1.265 57.127 56.287 -0.708 0.000 0.935 31 K CB -0.024 31.771 32.500 -1.175 0.000 0.715 31 K HN 0.244 nan 8.250 nan 0.000 0.439 32 A N 0.948 123.672 122.820 -0.159 0.000 1.897 32 A HA -0.036 4.283 4.320 -0.002 0.000 0.215 32 A C 0.452 178.016 177.584 -0.035 0.000 1.181 32 A CA 1.042 53.033 52.037 -0.076 0.000 0.620 32 A CB -0.029 18.946 19.000 -0.042 0.000 0.821 32 A HN 0.328 nan 8.150 nan 0.000 0.443 33 N N 0.388 119.077 118.700 -0.020 0.000 2.664 33 N HA 0.320 5.059 4.740 -0.002 0.000 0.257 33 N C -3.195 172.329 175.510 0.025 0.000 1.108 33 N CA -1.091 51.963 53.050 0.006 0.000 0.822 33 N CB 1.147 39.638 38.487 0.007 0.000 1.199 33 N HN 0.032 nan 8.380 nan 0.000 0.529 34 P HA -0.000 nan 4.420 nan 0.000 0.265 34 P C -0.475 176.858 177.300 0.053 0.000 1.187 34 P CA 0.429 63.572 63.100 0.072 0.000 0.766 34 P CB 0.640 32.391 31.700 0.084 0.000 0.820 35 Q N 3.973 123.808 119.800 0.057 0.000 2.798 35 Q HA 0.185 4.524 4.340 -0.002 0.000 0.250 35 Q C -1.893 174.133 176.000 0.044 0.000 1.006 35 Q CA -1.513 54.315 55.803 0.042 0.000 0.759 35 Q CB 1.212 29.972 28.738 0.036 0.000 1.201 35 Q HN 0.349 nan 8.270 nan 0.000 0.486 36 P HA -0.164 nan 4.420 nan 0.000 0.222 36 P C 0.363 177.683 177.300 0.033 0.000 1.147 36 P CA 1.179 64.304 63.100 0.043 0.000 0.790 36 P CB 0.420 32.143 31.700 0.039 0.000 0.780 37 E N -1.687 118.524 120.200 0.018 0.000 2.538 37 E HA 0.097 4.446 4.350 -0.002 0.000 0.207 37 E C 1.389 177.983 176.600 -0.010 0.000 1.002 37 E CA -0.304 56.095 56.400 -0.002 0.000 0.952 37 E CB -0.265 29.423 29.700 -0.019 0.000 1.031 37 E HN 0.150 nan 8.360 nan 0.000 0.476 38 L N 0.590 121.819 121.223 0.010 0.000 2.013 38 L HA -0.130 4.209 4.340 -0.002 0.000 0.212 38 L C 1.385 178.262 176.870 0.012 0.000 1.073 38 L CA 1.880 56.728 54.840 0.012 0.000 0.753 38 L CB -0.177 41.899 42.059 0.029 0.000 0.890 38 L HN 0.103 nan 8.230 nan 0.000 0.432 39 L N -0.659 120.577 121.223 0.021 0.000 3.108 39 L HA 0.140 4.479 4.340 -0.002 0.000 0.251 39 L C 1.621 178.508 176.870 0.028 0.000 1.315 39 L CA -0.221 54.637 54.840 0.030 0.000 1.048 39 L CB -0.160 41.925 42.059 0.043 0.000 1.432 39 L HN 0.205 nan 8.230 nan 0.000 0.543 40 K N 0.778 121.167 120.400 -0.019 0.000 2.001 40 K HA -0.224 4.095 4.320 -0.002 0.000 0.223 40 K C 0.938 177.592 176.600 0.089 0.000 1.055 40 K CA 1.911 58.174 56.287 -0.040 0.000 0.965 40 K CB -0.086 32.268 32.500 -0.244 0.000 0.730 40 K HN 0.526 nan 8.250 nan 0.000 0.449 41 H N -0.007 119.086 119.070 0.038 0.000 2.660 41 H HA 0.134 4.688 4.556 -0.002 0.000 0.310 41 H C -0.507 174.843 175.328 0.036 0.000 1.080 41 H CA -0.787 55.282 56.048 0.035 0.000 1.145 41 H CB 0.416 30.197 29.762 0.032 0.000 1.432 41 H HN -0.059 nan 8.280 nan 0.000 0.542 42 K N 1.431 121.917 120.400 0.143 0.000 2.156 42 K HA 0.421 4.740 4.320 -0.002 0.000 0.254 42 K C -0.527 176.118 176.600 0.074 0.000 0.950 42 K CA -0.889 55.454 56.287 0.094 0.000 0.849 42 K CB 2.932 35.474 32.500 0.071 0.000 1.100 42 K HN -0.087 nan 8.250 nan 0.000 0.434 43 V N 3.843 123.792 119.914 0.058 0.000 2.444 43 V HA 0.484 4.603 4.120 -0.002 0.000 0.294 43 V C -0.090 176.024 176.094 0.033 0.000 1.022 43 V CA -0.802 61.525 62.300 0.046 0.000 0.850 43 V CB 1.477 33.330 31.823 0.050 0.000 0.992 43 V HN 0.573 nan 8.190 nan 0.000 0.426 44 I N 3.467 124.043 120.570 0.010 0.000 2.441 44 I HA 0.723 4.892 4.170 -0.002 0.000 0.295 44 I C 0.402 176.506 176.117 -0.022 0.000 0.994 44 I CA -0.737 60.558 61.300 -0.008 0.000 1.144 44 I CB 2.046 40.031 38.000 -0.026 0.000 1.314 44 I HN 0.666 nan 8.210 nan 0.000 0.445 45 A N 3.932 126.733 122.820 -0.031 0.000 2.276 45 A HA 0.437 4.756 4.320 -0.002 0.000 0.300 45 A C 0.007 177.510 177.584 -0.134 0.000 1.235 45 A CA -0.257 51.745 52.037 -0.059 0.000 0.867 45 A CB 0.730 19.712 19.000 -0.030 0.000 1.137 45 A HN 0.617 nan 8.150 nan 0.000 0.527 46 S N 2.295 117.906 115.700 -0.148 0.000 2.543 46 S HA 0.321 4.790 4.470 -0.002 0.000 0.299 46 S C -0.497 173.919 174.600 -0.307 0.000 1.125 46 S CA -0.491 57.633 58.200 -0.126 0.000 1.098 46 S CB -0.795 62.403 63.200 -0.003 0.000 1.063 46 S HN 0.700 nan 8.310 nan 0.000 0.493 47 C N 6.116 125.101 119.300 -0.525 0.000 2.135 47 C HA 0.440 4.899 4.460 -0.002 0.000 0.345 47 C C -0.176 174.297 174.990 -0.861 0.000 1.067 47 C CA -0.821 57.550 59.018 -1.079 0.000 1.517 47 C CB -2.042 25.218 27.740 -0.799 0.000 1.923 47 C HN 0.788 nan 8.230 nan 0.000 0.466 48 F N 2.903 122.401 119.950 -0.753 0.000 2.359 48 F HA 0.324 4.850 4.527 -0.002 0.000 0.355 48 F C 0.999 176.778 175.800 -0.035 0.000 1.132 48 F CA -0.913 56.940 58.000 -0.245 0.000 1.246 48 F CB -0.121 38.797 39.000 -0.137 0.000 1.569 48 F HN 0.532 nan 8.300 nan 0.000 0.561 49 F N 0.334 120.365 119.950 0.135 0.000 2.202 49 F HA -0.139 4.387 4.527 -0.002 0.000 0.301 49 F C 1.377 177.205 175.800 0.047 0.000 1.082 49 F CA 0.985 59.085 58.000 0.167 0.000 1.313 49 F CB -0.035 38.902 39.000 -0.105 0.000 1.024 49 F HN 0.264 nan 8.300 nan 0.000 0.495 50 E N 0.518 120.847 120.200 0.215 0.000 2.191 50 E HA 0.545 4.893 4.350 -0.002 0.000 0.263 50 E C -0.621 176.116 176.600 0.229 0.000 0.881 50 E CA -0.868 55.622 56.400 0.149 0.000 0.757 50 E CB 1.314 31.065 29.700 0.085 0.000 1.147 50 E HN 0.056 nan 8.360 nan 0.000 0.414 51 A N 3.300 126.228 122.820 0.181 0.000 2.520 51 A HA 0.295 4.614 4.320 -0.002 0.000 0.235 51 A C 0.210 177.897 177.584 0.171 0.000 1.065 51 A CA 0.405 52.541 52.037 0.166 0.000 0.764 51 A CB 0.553 19.605 19.000 0.087 0.000 1.002 51 A HN 0.474 nan 8.150 nan 0.000 0.502 52 S N 1.002 116.776 115.700 0.124 0.000 2.891 52 S HA 0.206 4.674 4.470 -0.002 0.000 0.141 52 S C 0.852 175.426 174.600 -0.042 0.000 0.993 52 S CA 0.152 58.419 58.200 0.112 0.000 1.051 52 S CB -0.605 62.762 63.200 0.278 0.000 1.657 52 S HN 0.825 nan 8.310 nan 0.000 0.482 53 T N 3.199 117.717 114.554 -0.059 0.000 2.592 53 T HA -0.222 4.127 4.350 -0.002 0.000 0.267 53 T C 2.064 176.719 174.700 -0.075 0.000 1.060 53 T CA 1.825 63.866 62.100 -0.098 0.000 1.167 53 T CB -0.317 68.524 68.868 -0.045 0.000 0.863 53 T HN 0.589 nan 8.240 nan 0.000 0.431 54 R N 0.600 121.099 120.500 -0.003 0.000 2.097 54 R HA -0.152 4.187 4.340 -0.002 0.000 0.236 54 R C 2.418 178.745 176.300 0.045 0.000 1.135 54 R CA 2.265 58.383 56.100 0.029 0.000 0.934 54 R CB -1.120 29.220 30.300 0.067 0.000 0.846 54 R HN 0.363 nan 8.270 nan 0.000 0.431 55 T N 0.942 115.560 114.554 0.107 0.000 2.788 55 T HA -0.114 4.235 4.350 -0.002 0.000 0.268 55 T C 1.880 176.702 174.700 0.203 0.000 1.044 55 T CA 1.402 63.636 62.100 0.224 0.000 1.139 55 T CB -0.208 68.909 68.868 0.414 0.000 0.867 55 T HN 0.341 nan 8.240 nan 0.000 0.454 56 R N 0.427 120.828 120.500 -0.165 0.000 2.066 56 R HA 0.031 4.370 4.340 -0.002 0.000 0.232 56 R C 2.418 178.624 176.300 -0.155 0.000 1.131 56 R CA 1.048 56.814 56.100 -0.556 0.000 0.955 56 R CB -0.401 29.170 30.300 -1.214 0.000 0.851 56 R HN 0.363 nan 8.270 nan 0.000 0.432 57 L N 0.027 121.183 121.223 -0.113 0.000 2.042 57 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 57 L C 2.676 179.551 176.870 0.008 0.000 1.076 57 L CA 1.502 56.317 54.840 -0.041 0.000 0.749 57 L CB -0.562 41.476 42.059 -0.035 0.000 0.893 57 L HN 0.300 nan 8.230 nan 0.000 0.432 58 S N -0.253 115.458 115.700 0.018 0.000 2.351 58 S HA -0.209 4.260 4.470 -0.002 0.000 0.220 58 S C 1.961 176.571 174.600 0.016 0.000 1.035 58 S CA 1.362 59.554 58.200 -0.013 0.000 1.031 58 S CB -0.368 62.809 63.200 -0.039 0.000 0.928 58 S HN 0.284 nan 8.310 nan 0.000 0.433 59 F N 1.569 121.535 119.950 0.027 0.000 2.046 59 F HA -0.128 4.398 4.527 -0.002 0.000 0.297 59 F C 2.703 178.495 175.800 -0.012 0.000 1.123 59 F CA 2.042 60.067 58.000 0.042 0.000 1.199 59 F CB -0.327 38.759 39.000 0.143 0.000 0.972 59 F HN 0.318 nan 8.300 nan 0.000 0.474 60 E N -0.794 119.523 120.200 0.196 0.000 2.118 60 E HA -0.216 4.132 4.350 -0.002 0.000 0.195 60 E C 2.063 178.665 176.600 0.003 0.000 0.992 60 E CA 1.800 58.217 56.400 0.028 0.000 0.804 60 E CB -0.281 29.426 29.700 0.011 0.000 0.741 60 E HN 0.343 nan 8.360 nan 0.000 0.458 61 T N 0.206 114.797 114.554 0.062 0.000 2.788 61 T HA -0.123 4.226 4.350 -0.002 0.000 0.268 61 T C 2.073 176.793 174.700 0.033 0.000 1.044 61 T CA 1.224 63.370 62.100 0.076 0.000 1.139 61 T CB -0.137 68.740 68.868 0.015 0.000 0.867 61 T HN 0.055 nan 8.240 nan 0.000 0.454 62 S N 1.114 116.813 115.700 -0.002 0.000 2.370 62 S HA -0.043 4.426 4.470 -0.002 0.000 0.226 62 S C 2.090 176.696 174.600 0.009 0.000 1.033 62 S CA 1.162 59.351 58.200 -0.017 0.000 1.011 62 S CB -0.343 62.845 63.200 -0.021 0.000 0.852 62 S HN 0.448 nan 8.310 nan 0.000 0.457 63 M N 0.390 119.979 119.600 -0.018 0.000 2.117 63 M HA -0.130 4.349 4.480 -0.002 0.000 0.262 63 M C 2.061 178.309 176.300 -0.087 0.000 1.065 63 M CA 1.345 56.596 55.300 -0.081 0.000 1.114 63 M CB -0.574 31.916 32.600 -0.183 0.000 1.361 63 M HN 0.332 nan 8.290 nan 0.000 0.408 64 H N -0.317 118.774 119.070 0.036 0.000 2.395 64 H HA 0.040 4.595 4.556 -0.002 0.000 0.299 64 H C 2.170 177.512 175.328 0.023 0.000 1.070 64 H CA 1.031 57.095 56.048 0.026 0.000 1.356 64 H CB -0.282 29.490 29.762 0.017 0.000 1.401 64 H HN 0.212 nan 8.280 nan 0.000 0.524 65 R N 0.813 121.390 120.500 0.128 0.000 2.200 65 R HA -0.051 4.288 4.340 -0.002 0.000 0.234 65 R C 1.888 178.232 176.300 0.073 0.000 1.127 65 R CA 0.472 56.621 56.100 0.081 0.000 0.989 65 R CB -0.416 29.909 30.300 0.042 0.000 0.869 65 R HN 0.348 nan 8.270 nan 0.000 0.459 66 L N -0.997 120.266 121.223 0.067 0.000 2.640 66 L HA 0.189 4.528 4.340 -0.002 0.000 0.230 66 L C 1.147 178.050 176.870 0.056 0.000 1.123 66 L CA 0.435 55.309 54.840 0.056 0.000 0.900 66 L CB 0.302 42.390 42.059 0.048 0.000 1.146 66 L HN 0.334 nan 8.230 nan 0.000 0.484 67 G N 0.230 109.078 108.800 0.079 0.000 2.199 67 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.254 67 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.254 67 G C 0.552 175.509 174.900 0.094 0.000 0.982 67 G CA 0.109 45.258 45.100 0.083 0.000 0.632 67 G HN 0.490 nan 8.290 nan 0.000 0.529 68 A N -0.078 122.784 122.820 0.071 0.000 2.429 68 A HA 0.690 5.009 4.320 -0.002 0.000 0.242 68 A C 0.848 178.474 177.584 0.069 0.000 1.088 68 A CA 1.226 53.295 52.037 0.054 0.000 0.784 68 A CB 0.567 19.575 19.000 0.014 0.000 1.038 68 A HN 1.247 nan 8.150 nan 0.000 0.501 69 S N -1.042 114.696 115.700 0.064 0.000 2.578 69 S HA 0.591 5.060 4.470 -0.002 0.000 0.283 69 S C -0.619 173.993 174.600 0.019 0.000 1.195 69 S CA -0.486 57.764 58.200 0.083 0.000 1.050 69 S CB 0.794 64.044 63.200 0.083 0.000 1.012 69 S HN 0.692 nan 8.310 nan 0.000 0.511 70 V N 4.398 124.337 119.914 0.041 0.000 2.588 70 V HA 0.683 4.802 4.120 -0.002 0.000 0.304 70 V C -0.420 175.693 176.094 0.032 0.000 1.042 70 V CA -0.698 61.596 62.300 -0.010 0.000 0.877 70 V CB 1.450 33.208 31.823 -0.109 0.000 0.996 70 V HN 0.760 nan 8.190 nan 0.000 0.425 71 V N 1.346 121.268 119.914 0.014 0.000 2.962 71 V HA 1.157 5.275 4.120 -0.002 0.000 0.313 71 V C 0.062 176.156 176.094 -0.000 0.000 1.099 71 V CA 0.212 62.530 62.300 0.029 0.000 0.971 71 V CB 1.437 33.289 31.823 0.048 0.000 1.028 71 V HN 1.416 nan 8.190 nan 0.000 0.430 72 G N 1.759 110.569 108.800 0.017 0.000 2.404 72 G HA2 0.652 4.611 3.960 -0.002 0.000 0.253 72 G HA3 0.652 4.611 3.960 -0.002 0.000 0.253 72 G C -1.422 173.499 174.900 0.036 0.000 1.253 72 G CA 0.184 45.235 45.100 -0.081 0.000 0.917 72 G HN 2.224 nan 8.290 nan 0.000 0.480 73 F N -1.910 118.024 119.950 -0.027 0.000 2.858 73 F HA 0.771 5.297 4.527 -0.002 0.000 0.319 73 F C -0.618 175.179 175.800 -0.006 0.000 1.166 73 F CA -0.835 57.140 58.000 -0.041 0.000 0.899 73 F CB 1.283 40.229 39.000 -0.089 0.000 1.332 73 F HN 0.915 nan 8.300 nan 0.000 0.461 74 S N 0.514 116.414 115.700 0.334 0.000 2.539 74 S HA 0.330 4.799 4.470 -0.002 0.000 0.235 74 S C -1.449 173.314 174.600 0.271 0.000 1.326 74 S CA -0.499 57.856 58.200 0.258 0.000 1.183 74 S CB 0.548 63.805 63.200 0.094 0.000 1.073 74 S HN 0.800 nan 8.310 nan 0.000 0.480 75 D N 2.884 123.502 120.400 0.362 0.000 2.348 75 D HA 0.304 4.942 4.640 -0.002 0.000 0.259 75 D C -0.303 176.045 176.300 0.081 0.000 1.296 75 D CA 0.156 54.228 54.000 0.119 0.000 0.931 75 D CB 0.014 40.819 40.800 0.009 0.000 1.067 75 D HN 0.440 nan 8.370 nan 0.000 0.503 76 S N 2.489 118.213 115.700 0.040 0.000 2.849 76 S HA 0.508 4.977 4.470 -0.002 0.000 0.141 76 S C 0.404 175.010 174.600 0.009 0.000 1.109 76 S CA -0.476 57.741 58.200 0.029 0.000 1.106 76 S CB 0.437 63.663 63.200 0.043 0.000 1.637 76 S HN 1.037 nan 8.310 nan 0.000 0.457 77 A N 1.085 123.899 122.820 -0.009 0.000 2.899 77 A HA -0.228 4.090 4.320 -0.002 0.000 0.257 77 A C 1.179 178.753 177.584 -0.017 0.000 1.335 77 A CA 1.336 53.364 52.037 -0.015 0.000 0.924 77 A CB -2.190 16.806 19.000 -0.007 0.000 1.105 77 A HN 0.630 nan 8.150 nan 0.000 0.765 78 N N -0.746 117.941 118.700 -0.020 0.000 2.294 78 N HA 0.119 4.858 4.740 -0.002 0.000 0.186 78 N C 0.858 176.337 175.510 -0.051 0.000 1.107 78 N CA 1.471 54.512 53.050 -0.015 0.000 0.884 78 N CB 0.512 39.011 38.487 0.020 0.000 1.030 78 N HN 1.064 nan 8.380 nan 0.000 0.482 79 T N -2.883 111.610 114.554 -0.102 0.000 2.742 79 T HA 0.423 4.771 4.350 -0.002 0.000 0.282 79 T C 0.593 175.212 174.700 -0.134 0.000 1.025 79 T CA -0.530 61.469 62.100 -0.168 0.000 1.020 79 T CB 1.451 70.087 68.868 -0.387 0.000 1.317 79 T HN -0.065 nan 8.240 nan 0.000 0.538 80 S N -0.724 114.888 115.700 -0.146 0.000 2.650 80 S HA 0.295 4.763 4.470 -0.002 0.000 0.240 80 S C 1.459 175.999 174.600 -0.100 0.000 1.007 80 S CA -0.571 57.572 58.200 -0.096 0.000 0.984 80 S CB -0.661 62.499 63.200 -0.067 0.000 0.910 80 S HN 0.586 nan 8.310 nan 0.000 0.509 81 L N 1.307 122.437 121.223 -0.154 0.000 2.095 81 L HA 0.171 4.510 4.340 -0.002 0.000 0.204 81 L C 2.885 179.729 176.870 -0.044 0.000 1.080 81 L CA 1.133 55.909 54.840 -0.107 0.000 0.759 81 L CB -1.236 40.718 42.059 -0.174 0.000 0.914 81 L HN 0.526 nan 8.230 nan 0.000 0.439 82 G N 0.389 109.160 108.800 -0.049 0.000 2.550 82 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.222 82 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.222 82 G C 0.943 175.831 174.900 -0.020 0.000 1.113 82 G CA 0.209 45.298 45.100 -0.018 0.000 0.748 82 G HN 0.291 nan 8.290 nan 0.000 0.585 83 K N 0.928 121.311 120.400 -0.028 0.000 2.438 83 K HA -0.052 4.267 4.320 -0.002 0.000 0.270 83 K C 0.481 177.068 176.600 -0.021 0.000 1.095 83 K CA 0.079 56.351 56.287 -0.024 0.000 1.174 83 K CB 0.107 32.591 32.500 -0.027 0.000 0.830 83 K HN 0.187 nan 8.250 nan 0.000 0.487 84 K N 2.712 123.100 120.400 -0.019 0.000 2.382 84 K HA 0.111 4.430 4.320 -0.002 0.000 0.275 84 K C 0.834 177.421 176.600 -0.023 0.000 1.009 84 K CA 1.110 57.386 56.287 -0.020 0.000 0.970 84 K CB 0.768 33.257 32.500 -0.018 0.000 0.934 84 K HN 0.787 nan 8.250 nan 0.000 0.479 85 G N 2.663 111.447 108.800 -0.027 0.000 2.905 85 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.199 85 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.199 85 G C -0.326 174.550 174.900 -0.040 0.000 1.370 85 G CA -0.084 44.998 45.100 -0.031 0.000 0.966 85 G HN 0.666 nan 8.290 nan 0.000 0.522 86 E N 3.011 123.188 120.200 -0.038 0.000 2.406 86 E HA 0.404 4.753 4.350 -0.002 0.000 0.258 86 E C 1.125 177.688 176.600 -0.062 0.000 1.043 86 E CA 0.495 56.868 56.400 -0.046 0.000 0.929 86 E CB 0.157 29.837 29.700 -0.032 0.000 0.969 86 E HN 0.558 nan 8.360 nan 0.000 0.462 87 T N 1.672 116.168 114.554 -0.098 0.000 2.813 87 T HA 0.009 4.358 4.350 -0.002 0.000 0.297 87 T C 1.121 175.722 174.700 -0.165 0.000 1.036 87 T CA -0.808 61.207 62.100 -0.141 0.000 1.044 87 T CB 0.923 69.673 68.868 -0.197 0.000 0.993 87 T HN 0.505 nan 8.240 nan 0.000 0.535 88 L N 1.734 122.834 121.223 -0.205 0.000 2.093 88 L HA 0.156 4.495 4.340 -0.002 0.000 0.208 88 L C 2.736 179.434 176.870 -0.287 0.000 1.085 88 L CA 2.188 56.894 54.840 -0.224 0.000 0.755 88 L CB -1.698 40.179 42.059 -0.302 0.000 0.904 88 L HN 0.946 nan 8.230 nan 0.000 0.435 89 A N -0.284 122.233 122.820 -0.505 0.000 1.869 89 A HA -0.310 4.009 4.320 -0.002 0.000 0.218 89 A C 2.039 179.268 177.584 -0.592 0.000 1.203 89 A CA 2.313 53.734 52.037 -1.026 0.000 0.638 89 A CB -1.175 16.830 19.000 -1.659 0.000 0.831 89 A HN 0.530 nan 8.150 nan 0.000 0.450 90 D N -1.001 119.171 120.400 -0.380 0.000 2.149 90 D HA -0.083 4.555 4.640 -0.002 0.000 0.198 90 D C 2.057 178.290 176.300 -0.112 0.000 0.990 90 D CA 1.752 55.637 54.000 -0.191 0.000 0.839 90 D CB -0.706 40.014 40.800 -0.134 0.000 0.948 90 D HN 0.445 nan 8.370 nan 0.000 0.460 91 T N 0.913 115.419 114.554 -0.080 0.000 2.746 91 T HA -0.088 4.261 4.350 -0.002 0.000 0.267 91 T C 1.863 176.574 174.700 0.018 0.000 1.039 91 T CA 0.533 62.641 62.100 0.014 0.000 1.142 91 T CB 0.022 68.972 68.868 0.136 0.000 0.866 91 T HN 0.099 nan 8.240 nan 0.000 0.444 92 I N 1.370 121.942 120.570 0.005 0.000 2.439 92 I HA -0.023 4.146 4.170 -0.002 0.000 0.251 92 I C 2.483 178.604 176.117 0.007 0.000 1.139 92 I CA 0.959 62.278 61.300 0.032 0.000 1.438 92 I CB -1.337 36.697 38.000 0.056 0.000 1.085 92 I HN 0.166 nan 8.210 nan 0.000 0.427 93 S N 0.648 116.345 115.700 -0.006 0.000 2.419 93 S HA -0.074 4.394 4.470 -0.002 0.000 0.233 93 S C 2.162 176.722 174.600 -0.068 0.000 1.016 93 S CA 0.824 59.034 58.200 0.016 0.000 0.974 93 S CB -0.072 63.147 63.200 0.032 0.000 0.786 93 S HN 0.242 nan 8.310 nan 0.000 0.492 94 V N 1.654 121.487 119.914 -0.134 0.000 2.326 94 V HA 0.027 4.146 4.120 -0.002 0.000 0.238 94 V C 2.012 177.756 176.094 -0.583 0.000 1.038 94 V CA 1.019 63.143 62.300 -0.292 0.000 1.032 94 V CB -0.516 31.163 31.823 -0.241 0.000 0.675 94 V HN 0.401 nan 8.190 nan 0.000 0.467 95 I N 1.625 121.931 120.570 -0.439 0.000 2.315 95 I HA -0.262 3.907 4.170 -0.002 0.000 0.251 95 I C 2.461 178.443 176.117 -0.224 0.000 1.125 95 I CA 1.975 63.042 61.300 -0.388 0.000 1.392 95 I CB -0.503 37.465 38.000 -0.053 0.000 1.065 95 I HN 0.488 nan 8.210 nan 0.000 0.424 96 S N -0.506 115.116 115.700 -0.130 0.000 2.555 96 S HA -0.101 4.368 4.470 -0.002 0.000 0.230 96 S C 1.747 176.329 174.600 -0.029 0.000 0.978 96 S CA 1.059 59.236 58.200 -0.037 0.000 0.934 96 S CB -0.822 62.382 63.200 0.007 0.000 0.766 96 S HN 0.615 nan 8.310 nan 0.000 0.533 97 T N -2.710 111.786 114.554 -0.097 0.000 3.060 97 T HA 0.246 4.594 4.350 -0.002 0.000 0.249 97 T C 1.166 175.972 174.700 0.178 0.000 1.079 97 T CA -0.205 61.904 62.100 0.014 0.000 1.013 97 T CB -0.347 68.526 68.868 0.008 0.000 0.975 97 T HN 0.351 nan 8.240 nan 0.000 0.518 98 Y N 2.249 122.569 120.300 0.034 0.000 2.301 98 Y HA 0.409 4.958 4.550 -0.002 0.000 0.295 98 Y C 1.624 177.539 175.900 0.025 0.000 1.126 98 Y CA -0.787 57.331 58.100 0.029 0.000 1.154 98 Y CB -0.691 37.788 38.460 0.033 0.000 1.075 98 Y HN 0.282 nan 8.280 nan 0.000 0.534 99 V N -1.874 118.159 119.914 0.198 0.000 3.211 99 V HA 0.435 4.554 4.120 -0.002 0.000 0.319 99 V C 0.468 176.604 176.094 0.070 0.000 1.096 99 V CA -0.689 61.679 62.300 0.112 0.000 1.029 99 V CB 1.700 33.577 31.823 0.089 0.000 1.137 99 V HN 0.056 nan 8.190 nan 0.000 0.453 100 D N 0.775 121.205 120.400 0.050 0.000 2.367 100 D HA 0.487 5.126 4.640 -0.002 0.000 0.207 100 D C 0.521 176.829 176.300 0.014 0.000 1.034 100 D CA 1.359 55.379 54.000 0.033 0.000 0.861 100 D CB 1.225 42.047 40.800 0.037 0.000 0.943 100 D HN 0.980 nan 8.370 nan 0.000 0.515 101 A N 0.416 123.244 122.820 0.015 0.000 2.594 101 A HA 0.592 4.911 4.320 -0.002 0.000 0.296 101 A C -1.584 175.994 177.584 -0.010 0.000 1.061 101 A CA -0.612 51.426 52.037 0.002 0.000 0.689 101 A CB 1.029 20.028 19.000 -0.003 0.000 1.280 101 A HN 0.014 nan 8.150 nan 0.000 0.406 102 I N 1.937 122.498 120.570 -0.015 0.000 2.411 102 I HA 0.388 4.557 4.170 -0.002 0.000 0.284 102 I C -0.767 175.284 176.117 -0.109 0.000 1.012 102 I CA -0.863 60.407 61.300 -0.049 0.000 1.119 102 I CB 1.865 39.859 38.000 -0.010 0.000 1.261 102 I HN 0.332 nan 8.210 nan 0.000 0.448 103 V N 7.903 127.692 119.914 -0.208 0.000 2.350 103 V HA 0.483 4.601 4.120 -0.002 0.000 0.276 103 V C 0.123 175.960 176.094 -0.428 0.000 1.028 103 V CA -0.320 61.750 62.300 -0.384 0.000 0.860 103 V CB 1.311 32.767 31.823 -0.611 0.000 0.990 103 V HN 0.714 nan 8.190 nan 0.000 0.453 104 M N 4.789 124.160 119.600 -0.383 0.000 2.518 104 M HA 0.763 5.242 4.480 -0.002 0.000 0.300 104 M C -0.912 175.143 176.300 -0.410 0.000 1.175 104 M CA -0.885 54.190 55.300 -0.374 0.000 0.890 104 M CB 2.570 35.144 32.600 -0.043 0.000 1.710 104 M HN 0.452 nan 8.290 nan 0.000 0.453 105 R N 1.369 121.567 120.500 -0.504 0.000 2.561 105 R HA 0.614 4.953 4.340 -0.002 0.000 0.297 105 R C -2.063 174.254 176.300 0.029 0.000 0.969 105 R CA -0.380 55.526 56.100 -0.323 0.000 0.879 105 R CB 1.683 31.675 30.300 -0.514 0.000 1.178 105 R HN 1.019 nan 8.270 nan 0.000 0.445 106 H N 3.922 122.966 119.070 -0.043 0.000 2.851 106 H HA 0.347 4.902 4.556 -0.002 0.000 0.372 106 H C -1.937 173.376 175.328 -0.024 0.000 1.158 106 H CA -2.038 54.004 56.048 -0.009 0.000 1.159 106 H CB 2.740 32.417 29.762 -0.141 0.000 1.757 106 H HN 0.412 nan 8.280 nan 0.000 0.546 107 P HA -0.078 nan 4.420 nan 0.000 0.233 107 P C -0.547 176.840 177.300 0.145 0.000 1.167 107 P CA 0.776 63.925 63.100 0.081 0.000 0.770 107 P CB 0.676 32.376 31.700 0.001 0.000 0.837 108 Q N 0.449 120.438 119.800 0.314 0.000 2.274 108 Q HA 0.292 4.631 4.340 -0.002 0.000 0.260 108 Q C -0.438 175.553 176.000 -0.015 0.000 0.974 108 Q CA -0.810 55.055 55.803 0.103 0.000 0.876 108 Q CB 1.281 30.052 28.738 0.054 0.000 1.297 108 Q HN 0.005 nan 8.270 nan 0.000 0.446 109 E N 0.318 120.502 120.200 -0.026 0.000 2.392 109 E HA 0.232 4.581 4.350 -0.002 0.000 0.264 109 E C 0.794 177.343 176.600 -0.086 0.000 1.024 109 E CA 1.145 57.520 56.400 -0.042 0.000 0.903 109 E CB 0.374 30.059 29.700 -0.024 0.000 0.963 109 E HN 0.853 nan 8.360 nan 0.000 0.432 110 G N 1.802 110.550 108.800 -0.086 0.000 2.148 110 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.254 110 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.254 110 G C 1.043 175.846 174.900 -0.162 0.000 0.981 110 G CA 0.594 45.632 45.100 -0.103 0.000 0.670 110 G HN 0.660 nan 8.290 nan 0.000 0.528 111 A N 0.087 122.764 122.820 -0.238 0.000 1.898 111 A HA 0.416 4.734 4.320 -0.002 0.000 0.216 111 A C 2.814 180.255 177.584 -0.238 0.000 1.181 111 A CA 2.591 54.396 52.037 -0.386 0.000 0.620 111 A CB -0.797 17.784 19.000 -0.699 0.000 0.819 111 A HN 1.763 nan 8.150 nan 0.000 0.442 112 A N -0.220 122.508 122.820 -0.155 0.000 1.898 112 A HA -0.115 4.204 4.320 -0.002 0.000 0.216 112 A C 2.202 179.711 177.584 -0.124 0.000 1.181 112 A CA 1.791 53.761 52.037 -0.112 0.000 0.620 112 A CB -0.470 18.486 19.000 -0.072 0.000 0.819 112 A HN 0.543 nan 8.150 nan 0.000 0.442 113 R N -0.315 120.118 120.500 -0.111 0.000 2.083 113 R HA -0.117 4.222 4.340 -0.002 0.000 0.237 113 R C 2.101 178.334 176.300 -0.113 0.000 1.137 113 R CA 1.812 57.844 56.100 -0.113 0.000 0.951 113 R CB -0.549 29.702 30.300 -0.081 0.000 0.851 113 R HN 0.515 nan 8.270 nan 0.000 0.434 114 L N 0.113 121.286 121.223 -0.083 0.000 2.046 114 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 114 L C 2.319 179.229 176.870 0.067 0.000 1.077 114 L CA 1.824 56.661 54.840 -0.004 0.000 0.747 114 L CB -0.465 41.584 42.059 -0.016 0.000 0.896 114 L HN 0.355 nan 8.230 nan 0.000 0.432 115 A N -0.959 121.850 122.820 -0.019 0.000 1.948 115 A HA -0.252 4.067 4.320 -0.002 0.000 0.220 115 A C 2.255 179.819 177.584 -0.033 0.000 1.177 115 A CA 2.391 54.435 52.037 0.012 0.000 0.636 115 A CB -1.236 17.738 19.000 -0.042 0.000 0.815 115 A HN 0.516 nan 8.150 nan 0.000 0.449 116 T N -0.193 114.236 114.554 -0.208 0.000 2.849 116 T HA -0.137 4.212 4.350 -0.002 0.000 0.270 116 T C 1.517 176.077 174.700 -0.233 0.000 1.066 116 T CA 1.769 63.606 62.100 -0.439 0.000 1.130 116 T CB -0.240 68.235 68.868 -0.656 0.000 0.864 116 T HN 0.703 nan 8.240 nan 0.000 0.481 117 E N -0.819 119.259 120.200 -0.204 0.000 2.481 117 E HA 0.093 4.442 4.350 -0.002 0.000 0.195 117 E C 0.759 176.987 176.600 -0.619 0.000 1.047 117 E CA 0.414 56.585 56.400 -0.383 0.000 0.867 117 E CB 0.158 29.572 29.700 -0.477 0.000 0.858 117 E HN 0.521 nan 8.360 nan 0.000 0.513 118 F N -0.538 119.373 119.950 -0.066 0.000 2.789 118 F HA 0.112 4.638 4.527 -0.002 0.000 0.320 118 F C 1.269 177.049 175.800 -0.033 0.000 1.079 118 F CA -0.410 57.562 58.000 -0.047 0.000 1.205 118 F CB 0.436 39.404 39.000 -0.054 0.000 1.046 118 F HN -0.161 nan 8.300 nan 0.000 0.586 119 S N -0.150 115.608 115.700 0.098 0.000 2.634 119 S HA 0.660 5.129 4.470 -0.002 0.000 0.261 119 S C 0.388 175.024 174.600 0.059 0.000 1.271 119 S CA 0.090 58.337 58.200 0.079 0.000 0.985 119 S CB 1.197 64.451 63.200 0.089 0.000 0.968 119 S HN 0.227 nan 8.310 nan 0.000 0.568 120 G N -0.105 108.728 108.800 0.055 0.000 3.191 120 G HA2 0.522 4.481 3.960 -0.002 0.000 0.309 120 G HA3 0.522 4.481 3.960 -0.002 0.000 0.309 120 G C -0.170 174.743 174.900 0.021 0.000 1.596 120 G CA -0.627 44.493 45.100 0.033 0.000 0.955 120 G HN 0.900 nan 8.290 nan 0.000 0.508 121 N N -1.100 117.610 118.700 0.016 0.000 2.962 121 N HA -0.200 4.538 4.740 -0.002 0.000 0.206 121 N C 0.197 175.674 175.510 -0.056 0.000 0.907 121 N CA 0.603 53.629 53.050 -0.041 0.000 1.029 121 N CB -0.687 37.782 38.487 -0.031 0.000 1.009 121 N HN 0.376 nan 8.380 nan 0.000 0.587 122 V N 2.781 122.700 119.914 0.008 0.000 2.408 122 V HA 0.297 4.415 4.120 -0.002 0.000 0.267 122 V C -1.974 174.160 176.094 0.066 0.000 1.047 122 V CA -0.978 61.331 62.300 0.015 0.000 0.937 122 V CB 0.929 32.775 31.823 0.039 0.000 0.999 122 V HN -0.060 nan 8.190 nan 0.000 0.472 123 P HA 0.208 nan 4.420 nan 0.000 0.271 123 P C -0.653 176.754 177.300 0.178 0.000 1.216 123 P CA -0.040 63.054 63.100 -0.011 0.000 0.776 123 P CB 0.850 32.464 31.700 -0.143 0.000 0.881 124 V N 1.900 122.065 119.914 0.419 0.000 2.448 124 V HA 0.529 4.648 4.120 -0.002 0.000 0.295 124 V C -0.862 175.297 176.094 0.108 0.000 1.025 124 V CA -0.686 61.705 62.300 0.152 0.000 0.859 124 V CB 1.196 33.030 31.823 0.019 0.000 0.988 124 V HN 0.263 nan 8.190 nan 0.000 0.431 125 L N 4.343 125.579 121.223 0.022 0.000 2.272 125 L HA 0.499 4.838 4.340 -0.002 0.000 0.289 125 L C 0.141 176.997 176.870 -0.023 0.000 1.032 125 L CA -0.471 54.387 54.840 0.031 0.000 0.810 125 L CB 1.549 43.627 42.059 0.032 0.000 1.205 125 L HN 0.797 nan 8.230 nan 0.000 0.422 126 N N 2.503 121.229 118.700 0.044 0.000 2.421 126 N HA 0.173 4.912 4.740 -0.002 0.000 0.260 126 N C 0.619 176.180 175.510 0.085 0.000 1.173 126 N CA 0.199 53.263 53.050 0.023 0.000 0.960 126 N CB 1.384 39.898 38.487 0.045 0.000 1.273 126 N HN 0.736 nan 8.380 nan 0.000 0.497 127 A N 3.202 125.990 122.820 -0.054 0.000 1.837 127 A HA 0.218 4.537 4.320 -0.002 0.000 0.216 127 A C 0.955 178.524 177.584 -0.025 0.000 1.210 127 A CA 1.499 53.585 52.037 0.082 0.000 0.632 127 A CB -0.939 17.947 19.000 -0.190 0.000 0.843 127 A HN 0.691 nan 8.150 nan 0.000 0.448 128 G N -0.156 108.539 108.800 -0.176 0.000 2.717 128 G HA2 0.470 4.429 3.960 -0.002 0.000 0.300 128 G HA3 0.470 4.429 3.960 -0.002 0.000 0.300 128 G C -2.089 172.757 174.900 -0.092 0.000 1.424 128 G CA -0.192 44.795 45.100 -0.190 0.000 1.033 128 G HN 0.320 nan 8.290 nan 0.000 0.577 129 D N 1.184 121.561 120.400 -0.038 0.000 2.304 129 D HA 0.446 5.085 4.640 -0.002 0.000 0.250 129 D C 1.086 177.389 176.300 0.004 0.000 1.107 129 D CA -0.250 53.746 54.000 -0.006 0.000 0.885 129 D CB 1.421 42.206 40.800 -0.024 0.000 1.192 129 D HN 0.587 nan 8.370 nan 0.000 0.436 130 G N 0.834 109.651 108.800 0.027 0.000 2.192 130 G HA2 0.210 4.169 3.960 -0.002 0.000 0.258 130 G HA3 0.210 4.169 3.960 -0.002 0.000 0.258 130 G C 0.617 175.534 174.900 0.028 0.000 1.185 130 G CA 0.353 45.469 45.100 0.026 0.000 0.976 130 G HN 1.111 nan 8.290 nan 0.000 0.446 131 S N 0.591 116.312 115.700 0.035 0.000 3.783 131 S HA -0.251 4.218 4.470 -0.002 0.000 0.360 131 S C -0.026 174.606 174.600 0.053 0.000 1.006 131 S CA 1.027 59.257 58.200 0.049 0.000 1.115 131 S CB -1.666 61.568 63.200 0.056 0.000 0.893 131 S HN 1.988 nan 8.310 nan 0.000 0.475 132 N N 0.625 119.356 118.700 0.052 0.000 3.063 132 N HA 0.359 5.098 4.740 -0.002 0.000 0.242 132 N C -1.311 174.238 175.510 0.065 0.000 1.146 132 N CA 0.141 53.223 53.050 0.053 0.000 0.974 132 N CB 0.751 39.254 38.487 0.026 0.000 1.584 132 N HN 0.300 nan 8.380 nan 0.000 0.636 133 Q N 1.461 121.317 119.800 0.093 0.000 2.444 133 Q HA -0.224 4.115 4.340 -0.002 0.000 0.343 133 Q C -1.356 174.752 176.000 0.180 0.000 1.458 133 Q CA 0.617 56.489 55.803 0.114 0.000 0.903 133 Q CB -1.674 27.112 28.738 0.080 0.000 1.127 133 Q HN 0.724 nan 8.270 nan 0.000 0.344 134 H N 2.696 121.812 119.070 0.077 0.000 2.652 134 H HA 0.239 4.794 4.556 -0.002 0.000 0.233 134 H C -1.448 173.944 175.328 0.106 0.000 1.762 134 H CA -2.054 54.053 56.048 0.098 0.000 1.285 134 H CB 0.511 30.334 29.762 0.102 0.000 1.668 134 H HN 0.186 nan 8.280 nan 0.000 0.550 135 P HA -0.259 nan 4.420 nan 0.000 0.216 135 P C 1.471 178.818 177.300 0.078 0.000 1.167 135 P CA 2.604 65.790 63.100 0.143 0.000 0.914 135 P CB -0.082 31.712 31.700 0.156 0.000 0.793 136 T N -3.125 111.490 114.554 0.101 0.000 2.849 136 T HA -0.207 4.142 4.350 -0.002 0.000 0.270 136 T C 2.092 176.704 174.700 -0.147 0.000 1.066 136 T CA 1.516 63.603 62.100 -0.021 0.000 1.130 136 T CB -0.922 67.895 68.868 -0.084 0.000 0.864 136 T HN 0.038 nan 8.240 nan 0.000 0.481 137 Q N 1.287 120.872 119.800 -0.358 0.000 2.079 137 Q HA -0.038 4.301 4.340 -0.002 0.000 0.200 137 Q C 2.369 178.307 176.000 -0.104 0.000 0.974 137 Q CA 2.111 57.680 55.803 -0.390 0.000 0.840 137 Q CB -0.934 27.308 28.738 -0.828 0.000 0.898 137 Q HN 0.614 nan 8.270 nan 0.000 0.430 138 T N 0.471 114.995 114.554 -0.049 0.000 2.857 138 T HA -0.017 4.332 4.350 -0.002 0.000 0.266 138 T C 1.668 176.409 174.700 0.068 0.000 1.048 138 T CA 0.995 63.114 62.100 0.030 0.000 1.139 138 T CB -0.160 68.736 68.868 0.047 0.000 0.874 138 T HN 0.202 nan 8.240 nan 0.000 0.455 139 L N 1.077 122.335 121.223 0.060 0.000 2.083 139 L HA -0.076 4.263 4.340 -0.002 0.000 0.209 139 L C 2.376 179.323 176.870 0.127 0.000 1.083 139 L CA 0.965 55.860 54.840 0.092 0.000 0.752 139 L CB -0.676 41.420 42.059 0.062 0.000 0.899 139 L HN 0.329 nan 8.230 nan 0.000 0.433 140 L N -3.212 118.065 121.223 0.089 0.000 2.240 140 L HA -0.007 4.331 4.340 -0.002 0.000 0.211 140 L C 1.769 178.776 176.870 0.229 0.000 1.106 140 L CA 1.468 56.401 54.840 0.154 0.000 0.793 140 L CB -0.771 41.329 42.059 0.067 0.000 0.927 140 L HN 0.002 nan 8.230 nan 0.000 0.446 141 D N 0.746 121.256 120.400 0.184 0.000 2.091 141 D HA -0.089 4.550 4.640 -0.002 0.000 0.199 141 D C 2.357 178.766 176.300 0.183 0.000 0.980 141 D CA 1.697 55.828 54.000 0.218 0.000 0.831 141 D CB -0.291 40.640 40.800 0.218 0.000 0.987 141 D HN 0.381 nan 8.370 nan 0.000 0.460 142 L N -0.056 121.256 121.223 0.149 0.000 2.012 142 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 142 L C 2.397 179.339 176.870 0.121 0.000 1.073 142 L CA 0.900 55.799 54.840 0.100 0.000 0.748 142 L CB -0.430 41.693 42.059 0.107 0.000 0.891 142 L HN -0.015 nan 8.230 nan 0.000 0.431 143 F N 0.615 120.601 119.950 0.060 0.000 2.216 143 F HA -0.215 4.311 4.527 -0.001 0.000 0.300 143 F C 2.350 178.205 175.800 0.091 0.000 1.085 143 F CA 1.834 59.876 58.000 0.070 0.000 1.326 143 F CB -0.347 38.711 39.000 0.097 0.000 1.027 143 F HN -0.040 nan 8.300 nan 0.000 0.497 144 T N 0.976 115.596 114.554 0.110 0.000 2.851 144 T HA -0.054 4.295 4.350 -0.002 0.000 0.262 144 T C 2.180 176.868 174.700 -0.020 0.000 1.043 144 T CA 1.570 63.720 62.100 0.083 0.000 1.140 144 T CB -0.267 68.758 68.868 0.263 0.000 0.872 144 T HN 0.242 nan 8.240 nan 0.000 0.446 145 I N 1.223 121.791 120.570 -0.004 0.000 2.202 145 I HA -0.196 3.973 4.170 -0.002 0.000 0.242 145 I C 2.879 178.915 176.117 -0.136 0.000 1.091 145 I CA 1.331 62.600 61.300 -0.052 0.000 1.368 145 I CB -0.461 37.527 38.000 -0.021 0.000 1.058 145 I HN 0.294 nan 8.210 nan 0.000 0.410 146 Q N 1.184 120.884 119.800 -0.166 0.000 2.084 146 Q HA -0.269 4.070 4.340 -0.002 0.000 0.202 146 Q C 2.151 178.008 176.000 -0.237 0.000 0.978 146 Q CA 1.742 57.427 55.803 -0.197 0.000 0.844 146 Q CB -0.056 28.575 28.738 -0.178 0.000 0.898 146 Q HN 0.477 nan 8.270 nan 0.000 0.426 147 E N -0.623 119.370 120.200 -0.345 0.000 2.106 147 E HA -0.144 4.205 4.350 -0.002 0.000 0.192 147 E C 1.926 178.381 176.600 -0.241 0.000 0.984 147 E CA 1.700 57.898 56.400 -0.336 0.000 0.806 147 E CB 0.126 29.539 29.700 -0.478 0.000 0.750 147 E HN 0.623 nan 8.360 nan 0.000 0.458 148 T N -1.601 112.797 114.554 -0.260 0.000 2.978 148 T HA -0.021 4.328 4.350 -0.002 0.000 0.262 148 T C 1.699 176.246 174.700 -0.256 0.000 1.063 148 T CA 0.391 62.284 62.100 -0.345 0.000 1.140 148 T CB 0.154 68.698 68.868 -0.540 0.000 0.886 148 T HN -0.035 nan 8.240 nan 0.000 0.470 149 Q N 0.651 120.334 119.800 -0.195 0.000 2.391 149 Q HA 0.314 4.653 4.340 -0.002 0.000 0.211 149 Q C 1.957 177.882 176.000 -0.126 0.000 0.908 149 Q CA 0.895 56.610 55.803 -0.147 0.000 0.920 149 Q CB 0.174 28.840 28.738 -0.120 0.000 1.056 149 Q HN 0.768 nan 8.270 nan 0.000 0.523 150 G N 2.096 110.814 108.800 -0.136 0.000 2.176 150 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.253 150 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.253 150 G C 0.234 175.076 174.900 -0.096 0.000 0.979 150 G CA 0.589 45.623 45.100 -0.110 0.000 0.641 150 G HN 0.427 nan 8.290 nan 0.000 0.530 151 R N -2.044 118.386 120.500 -0.116 0.000 2.789 151 R HA 0.591 4.930 4.340 -0.002 0.000 0.279 151 R C -0.848 175.341 176.300 -0.185 0.000 1.010 151 R CA -0.806 55.222 56.100 -0.120 0.000 0.855 151 R CB -0.103 30.151 30.300 -0.078 0.000 1.312 151 R HN 0.325 nan 8.270 nan 0.000 0.479 152 L N 0.433 121.497 121.223 -0.265 0.000 3.333 152 L HA 0.331 4.670 4.340 -0.002 0.000 0.299 152 L C -0.740 175.955 176.870 -0.292 0.000 1.256 152 L CA -0.387 54.195 54.840 -0.430 0.000 1.037 152 L CB 0.581 42.047 42.059 -0.989 0.000 1.423 152 L HN 0.649 nan 8.230 nan 0.000 0.605 153 D N -1.598 118.731 120.400 -0.117 0.000 2.433 153 D HA 0.160 4.798 4.640 -0.002 0.000 0.236 153 D C -0.286 175.982 176.300 -0.053 0.000 1.026 153 D CA -0.573 53.419 54.000 -0.013 0.000 0.884 153 D CB 1.337 42.181 40.800 0.074 0.000 1.384 153 D HN -0.123 nan 8.370 nan 0.000 0.477 154 N N 0.166 118.826 118.700 -0.067 0.000 2.696 154 N HA -0.151 4.588 4.740 -0.002 0.000 0.256 154 N C -0.899 174.547 175.510 -0.107 0.000 1.031 154 N CA 0.562 53.555 53.050 -0.095 0.000 0.730 154 N CB -0.852 37.611 38.487 -0.040 0.000 0.894 154 N HN 0.503 nan 8.380 nan 0.000 0.544 155 L N 0.290 121.399 121.223 -0.191 0.000 2.333 155 L HA 0.430 4.769 4.340 -0.002 0.000 0.263 155 L C -0.063 176.633 176.870 -0.290 0.000 1.014 155 L CA -0.829 53.928 54.840 -0.138 0.000 0.820 155 L CB 1.655 43.639 42.059 -0.125 0.000 1.352 155 L HN 0.121 nan 8.230 nan 0.000 0.421 156 H N 0.503 119.527 119.070 -0.077 0.000 2.581 156 H HA 0.489 5.044 4.556 -0.001 0.000 0.308 156 H C -0.898 174.459 175.328 0.048 0.000 1.040 156 H CA -0.324 55.739 56.048 0.025 0.000 1.231 156 H CB 1.402 31.268 29.762 0.174 0.000 1.396 156 H HN 0.090 nan 8.280 nan 0.000 0.467 157 V N 2.473 122.414 119.914 0.046 0.000 2.448 157 V HA 0.696 4.815 4.120 -0.002 0.000 0.295 157 V C -0.016 176.288 176.094 0.350 0.000 1.025 157 V CA -0.881 61.506 62.300 0.145 0.000 0.859 157 V CB 1.533 33.385 31.823 0.049 0.000 0.988 157 V HN 0.896 nan 8.190 nan 0.000 0.431 158 A N 6.185 129.211 122.820 0.343 0.000 2.331 158 A HA 0.913 5.231 4.320 -0.002 0.000 0.320 158 A C -0.603 177.200 177.584 0.364 0.000 1.138 158 A CA -0.574 51.681 52.037 0.363 0.000 0.790 158 A CB 1.143 20.273 19.000 0.216 0.000 1.206 158 A HN 0.817 nan 8.150 nan 0.000 0.470 159 M N 3.109 122.960 119.600 0.419 0.000 2.181 159 M HA 0.438 4.917 4.480 -0.002 0.000 0.323 159 M C -1.174 175.315 176.300 0.314 0.000 1.004 159 M CA -0.483 55.050 55.300 0.388 0.000 0.941 159 M CB 1.910 34.731 32.600 0.368 0.000 1.579 159 M HN 0.427 nan 8.290 nan 0.000 0.427 160 V N 2.328 122.385 119.914 0.239 0.000 2.715 160 V HA 0.977 5.096 4.120 -0.002 0.000 0.310 160 V C 0.517 176.655 176.094 0.073 0.000 1.054 160 V CA 0.061 62.469 62.300 0.180 0.000 0.928 160 V CB 1.464 33.411 31.823 0.206 0.000 1.007 160 V HN 1.115 nan 8.190 nan 0.000 0.437 161 G N 3.477 112.255 108.800 -0.037 0.000 2.594 161 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.217 161 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.217 161 G C -0.556 174.226 174.900 -0.197 0.000 1.163 161 G CA 0.111 45.123 45.100 -0.147 0.000 1.074 161 G HN 0.817 nan 8.290 nan 0.000 0.589 162 D N 1.864 122.194 120.400 -0.116 0.000 2.522 162 D HA 0.488 5.127 4.640 -0.002 0.000 0.218 162 D C 1.818 178.070 176.300 -0.080 0.000 1.149 162 D CA -0.250 53.698 54.000 -0.086 0.000 0.981 162 D CB -0.364 40.435 40.800 -0.002 0.000 1.041 162 D HN 0.411 nan 8.370 nan 0.000 0.518 163 L N 2.037 123.190 121.223 -0.115 0.000 2.478 163 L HA 0.057 4.396 4.340 -0.002 0.000 0.223 163 L C 2.251 179.085 176.870 -0.061 0.000 1.140 163 L CA 0.323 55.094 54.840 -0.114 0.000 0.842 163 L CB -0.069 41.882 42.059 -0.181 0.000 0.953 163 L HN 0.264 nan 8.230 nan 0.000 0.452 164 K N 0.210 120.509 120.400 -0.168 0.000 2.067 164 K HA -0.103 4.215 4.320 -0.002 0.000 0.203 164 K C 1.457 177.838 176.600 -0.365 0.000 1.048 164 K CA 1.235 57.337 56.287 -0.309 0.000 0.954 164 K CB 0.102 32.253 32.500 -0.581 0.000 0.737 164 K HN 0.149 nan 8.250 nan 0.000 0.444 165 Y N -0.258 120.034 120.300 -0.012 0.000 2.458 165 Y HA 0.295 4.844 4.550 -0.002 0.000 0.256 165 Y C 0.845 176.648 175.900 -0.162 0.000 1.159 165 Y CA -0.261 57.809 58.100 -0.050 0.000 1.261 165 Y CB 0.724 39.171 38.460 -0.022 0.000 1.119 165 Y HN 0.011 nan 8.280 nan 0.000 0.524 166 G N 0.948 109.651 108.800 -0.161 0.000 2.605 166 G HA2 0.073 4.032 3.960 -0.002 0.000 0.301 166 G HA3 0.073 4.032 3.960 -0.002 0.000 0.301 166 G C 0.988 175.604 174.900 -0.475 0.000 0.881 166 G CA -0.315 44.663 45.100 -0.203 0.000 1.553 166 G HN 0.017 nan 8.290 nan 0.000 0.483 167 R N 1.170 121.483 120.500 -0.311 0.000 2.152 167 R HA -0.092 4.247 4.340 -0.002 0.000 0.232 167 R C 2.770 179.002 176.300 -0.115 0.000 1.117 167 R CA 1.484 57.419 56.100 -0.274 0.000 0.981 167 R CB -0.808 29.463 30.300 -0.048 0.000 0.870 167 R HN 0.659 nan 8.270 nan 0.000 0.451 168 T N -1.587 112.946 114.554 -0.034 0.000 2.867 168 T HA -0.095 4.254 4.350 -0.002 0.000 0.268 168 T C 1.908 176.571 174.700 -0.061 0.000 1.057 168 T CA 1.362 63.481 62.100 0.032 0.000 1.136 168 T CB -0.543 68.416 68.868 0.151 0.000 0.874 168 T HN 0.118 nan 8.240 nan 0.000 0.466 169 V N -1.070 118.777 119.914 -0.112 0.000 2.788 169 V HA 0.049 4.168 4.120 -0.002 0.000 0.251 169 V C 2.328 178.378 176.094 -0.074 0.000 1.068 169 V CA 0.993 63.190 62.300 -0.171 0.000 1.090 169 V CB -1.344 30.413 31.823 -0.110 0.000 0.710 169 V HN 0.561 nan 8.190 nan 0.000 0.467 170 H N 0.550 119.535 119.070 -0.143 0.000 2.357 170 H HA -0.093 4.462 4.556 -0.002 0.000 0.301 170 H C 2.690 177.955 175.328 -0.106 0.000 1.082 170 H CA 1.420 57.374 56.048 -0.156 0.000 1.342 170 H CB 0.128 29.855 29.762 -0.058 0.000 1.389 170 H HN 0.517 nan 8.280 nan 0.000 0.511 171 S N 0.586 116.331 115.700 0.075 0.000 2.371 171 S HA -0.111 4.358 4.470 -0.002 0.000 0.224 171 S C 2.091 176.698 174.600 0.012 0.000 1.029 171 S CA 0.680 58.911 58.200 0.051 0.000 0.978 171 S CB -0.219 63.019 63.200 0.063 0.000 0.833 171 S HN 0.240 nan 8.310 nan 0.000 0.466 172 L N 1.521 122.716 121.223 -0.045 0.000 2.141 172 L HA 0.015 4.354 4.340 -0.002 0.000 0.209 172 L C 2.284 179.139 176.870 -0.026 0.000 1.094 172 L CA 2.053 56.855 54.840 -0.063 0.000 0.763 172 L CB -1.163 40.756 42.059 -0.234 0.000 0.908 172 L HN 0.261 nan 8.230 nan 0.000 0.437 173 T N -0.806 113.689 114.554 -0.100 0.000 2.777 173 T HA -0.175 4.174 4.350 -0.002 0.000 0.266 173 T C 1.797 176.427 174.700 -0.117 0.000 1.040 173 T CA 1.638 63.617 62.100 -0.202 0.000 1.141 173 T CB -0.144 68.498 68.868 -0.378 0.000 0.868 173 T HN 0.478 nan 8.240 nan 0.000 0.444 174 Q N 0.513 120.271 119.800 -0.071 0.000 2.167 174 Q HA 0.045 4.383 4.340 -0.002 0.000 0.202 174 Q C 2.686 178.724 176.000 0.064 0.000 0.970 174 Q CA 1.203 56.997 55.803 -0.016 0.000 0.855 174 Q CB -0.252 28.486 28.738 0.000 0.000 0.911 174 Q HN 0.539 nan 8.270 nan 0.000 0.438 175 A N 1.005 123.885 122.820 0.101 0.000 1.873 175 A HA -0.113 4.206 4.320 -0.002 0.000 0.215 175 A C 2.028 179.807 177.584 0.325 0.000 1.186 175 A CA 0.916 53.063 52.037 0.183 0.000 0.616 175 A CB -0.578 18.526 19.000 0.174 0.000 0.823 175 A HN 0.272 nan 8.150 nan 0.000 0.442 176 L N -0.734 120.674 121.223 0.308 0.000 2.275 176 L HA -0.112 4.227 4.340 -0.002 0.000 0.215 176 L C 2.638 179.780 176.870 0.452 0.000 1.119 176 L CA 0.731 55.824 54.840 0.421 0.000 0.790 176 L CB -0.330 41.986 42.059 0.428 0.000 0.919 176 L HN 0.431 nan 8.230 nan 0.000 0.443 177 A N -0.416 122.588 122.820 0.306 0.000 2.238 177 A HA -0.038 4.281 4.320 -0.002 0.000 0.208 177 A C 1.856 179.514 177.584 0.123 0.000 1.177 177 A CA 0.509 52.678 52.037 0.221 0.000 0.804 177 A CB -0.222 18.840 19.000 0.103 0.000 0.823 177 A HN 0.313 nan 8.150 nan 0.000 0.482 178 K N -1.145 119.313 120.400 0.096 0.000 2.374 178 K HA 0.266 4.585 4.320 -0.002 0.000 0.196 178 K C -0.959 175.410 176.600 -0.385 0.000 1.023 178 K CA 0.029 56.228 56.287 -0.147 0.000 1.103 178 K CB 0.276 32.642 32.500 -0.222 0.000 0.848 178 K HN 0.447 nan 8.250 nan 0.000 0.528 179 F N 0.991 120.973 119.950 0.055 0.000 2.538 179 F HA 0.250 4.775 4.527 -0.002 0.000 0.325 179 F C 0.415 176.230 175.800 0.026 0.000 1.066 179 F CA -1.257 56.764 58.000 0.035 0.000 0.946 179 F CB 1.160 40.179 39.000 0.032 0.000 1.199 179 F HN -0.155 nan 8.300 nan 0.000 0.473 180 D N 0.436 120.945 120.400 0.182 0.000 2.283 180 D HA 0.325 4.963 4.640 -0.002 0.000 0.248 180 D C 0.857 177.185 176.300 0.047 0.000 1.072 180 D CA 0.456 54.509 54.000 0.089 0.000 0.929 180 D CB 1.441 42.274 40.800 0.056 0.000 1.182 180 D HN 0.848 nan 8.370 nan 0.000 0.433 181 G N 1.626 110.432 108.800 0.010 0.000 2.258 181 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.274 181 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.274 181 G C 0.166 174.986 174.900 -0.134 0.000 1.021 181 G CA -0.112 44.960 45.100 -0.047 0.000 0.798 181 G HN 0.468 nan 8.290 nan 0.000 0.507 182 N N -0.058 118.548 118.700 -0.157 0.000 2.524 182 N HA 0.454 5.192 4.740 -0.002 0.000 0.283 182 N C 0.163 175.355 175.510 -0.529 0.000 1.142 182 N CA -0.254 52.565 53.050 -0.385 0.000 0.984 182 N CB 0.906 39.116 38.487 -0.462 0.000 1.155 182 N HN 0.150 nan 8.380 nan 0.000 0.467 183 R N 1.974 122.032 120.500 -0.735 0.000 2.387 183 R HA 0.388 4.726 4.340 -0.002 0.000 0.314 183 R C -1.246 174.530 176.300 -0.873 0.000 0.958 183 R CA -0.510 55.166 56.100 -0.707 0.000 0.846 183 R CB 0.136 29.966 30.300 -0.783 0.000 1.147 183 R HN 0.396 nan 8.270 nan 0.000 0.447 184 F N 3.853 123.502 119.950 -0.501 0.000 2.443 184 F HA 0.409 4.935 4.527 -0.002 0.000 0.335 184 F C -0.348 174.965 175.800 -0.812 0.000 1.104 184 F CA -0.573 57.092 58.000 -0.558 0.000 1.013 184 F CB 1.303 39.981 39.000 -0.536 0.000 1.136 184 F HN 0.336 nan 8.300 nan 0.000 0.470 185 Y N 3.140 123.391 120.300 -0.082 0.000 2.338 185 Y HA 0.460 5.009 4.550 -0.002 0.000 0.328 185 Y C -1.045 174.930 175.900 0.124 0.000 0.965 185 Y CA -1.137 56.982 58.100 0.031 0.000 1.208 185 Y CB 0.670 39.175 38.460 0.075 0.000 1.132 185 Y HN 0.298 nan 8.280 nan 0.000 0.469 186 F N 4.469 124.684 119.950 0.442 0.000 2.371 186 F HA 0.470 4.996 4.527 -0.001 0.000 0.363 186 F C -0.438 175.532 175.800 0.283 0.000 1.122 186 F CA -1.687 56.477 58.000 0.274 0.000 1.129 186 F CB 0.409 39.492 39.000 0.138 0.000 1.173 186 F HN 0.240 nan 8.300 nan 0.000 0.489 187 I N 3.616 124.449 120.570 0.439 0.000 2.354 187 I HA 0.716 4.885 4.170 -0.002 0.000 0.286 187 I C -0.066 176.200 176.117 0.248 0.000 1.007 187 I CA -0.219 61.312 61.300 0.385 0.000 1.167 187 I CB 0.993 39.225 38.000 0.387 0.000 1.320 187 I HN 0.673 nan 8.210 nan 0.000 0.458 188 A N 7.356 130.271 122.820 0.157 0.000 2.586 188 A HA 0.840 5.159 4.320 -0.002 0.000 0.291 188 A C -3.003 174.442 177.584 -0.231 0.000 1.062 188 A CA -1.106 50.767 52.037 -0.273 0.000 0.666 188 A CB 1.360 20.244 19.000 -0.195 0.000 1.281 188 A HN 0.363 nan 8.150 nan 0.000 0.421 189 P HA 0.199 nan 4.420 nan 0.000 0.276 189 P C -0.227 177.036 177.300 -0.062 0.000 1.230 189 P CA 0.021 63.047 63.100 -0.124 0.000 0.776 189 P CB 0.747 32.345 31.700 -0.170 0.000 0.888 190 D N 3.002 123.412 120.400 0.016 0.000 2.218 190 D HA -0.233 4.406 4.640 -0.002 0.000 0.194 190 D C 1.655 177.943 176.300 -0.021 0.000 1.007 190 D CA 2.031 56.036 54.000 0.008 0.000 0.879 190 D CB -0.457 40.362 40.800 0.032 0.000 0.918 190 D HN 0.503 nan 8.370 nan 0.000 0.449 191 A N -0.123 122.686 122.820 -0.017 0.000 2.209 191 A HA 0.052 4.371 4.320 -0.002 0.000 0.212 191 A C 1.722 179.281 177.584 -0.041 0.000 1.158 191 A CA 0.462 52.491 52.037 -0.012 0.000 0.742 191 A CB -0.123 18.887 19.000 0.016 0.000 0.790 191 A HN 0.241 nan 8.150 nan 0.000 0.472 192 L N -0.885 120.283 121.223 -0.092 0.000 3.393 192 L HA 0.345 4.684 4.340 -0.002 0.000 0.319 192 L C 0.642 177.409 176.870 -0.172 0.000 1.309 192 L CA -0.476 54.281 54.840 -0.139 0.000 0.962 192 L CB 0.367 42.355 42.059 -0.119 0.000 1.391 192 L HN 0.267 nan 8.230 nan 0.000 0.607 193 A N 0.490 123.221 122.820 -0.149 0.000 2.386 193 A HA 0.373 4.692 4.320 -0.002 0.000 0.246 193 A C 0.173 177.618 177.584 -0.232 0.000 1.089 193 A CA -0.264 51.682 52.037 -0.152 0.000 0.790 193 A CB 0.274 19.215 19.000 -0.099 0.000 1.042 193 A HN 0.301 nan 8.150 nan 0.000 0.497 194 M N 1.326 120.735 119.600 -0.319 0.000 2.252 194 M HA 0.283 4.761 4.480 -0.002 0.000 0.348 194 M C -2.240 173.782 176.300 -0.464 0.000 1.334 194 M CA -1.566 53.429 55.300 -0.508 0.000 1.071 194 M CB -0.175 31.873 32.600 -0.920 0.000 1.763 194 M HN 0.301 nan 8.290 nan 0.000 0.452 195 P HA 0.026 nan 4.420 nan 0.000 0.266 195 P C -0.276 176.765 177.300 -0.431 0.000 1.195 195 P CA -0.049 62.819 63.100 -0.386 0.000 0.768 195 P CB 0.544 32.040 31.700 -0.340 0.000 0.838 196 Q N 3.230 122.888 119.800 -0.237 0.000 2.197 196 Q HA -0.234 4.105 4.340 -0.002 0.000 0.207 196 Q C 1.692 177.569 176.000 -0.205 0.000 0.984 196 Q CA 1.987 57.672 55.803 -0.196 0.000 0.869 196 Q CB -1.115 27.577 28.738 -0.078 0.000 0.906 196 Q HN 0.662 nan 8.270 nan 0.000 0.426 197 Y N -1.888 118.281 120.300 -0.218 0.000 2.352 197 Y HA -0.050 4.499 4.550 -0.002 0.000 0.292 197 Y C 1.514 177.270 175.900 -0.241 0.000 1.136 197 Y CA 0.714 58.697 58.100 -0.194 0.000 1.227 197 Y CB -0.254 38.102 38.460 -0.173 0.000 0.991 197 Y HN 0.070 nan 8.280 nan 0.000 0.545 198 I N 0.832 120.723 120.570 -1.130 0.000 2.286 198 I HA -0.199 3.970 4.170 -0.002 0.000 0.245 198 I C 2.338 178.079 176.117 -0.627 0.000 1.104 198 I CA 1.089 61.806 61.300 -0.972 0.000 1.397 198 I CB -0.929 36.427 38.000 -1.074 0.000 1.072 198 I HN 0.400 nan 8.210 nan 0.000 0.417 199 L N 0.163 121.003 121.223 -0.638 0.000 2.093 199 L HA -0.207 4.131 4.340 -0.002 0.000 0.208 199 L C 2.207 178.926 176.870 -0.253 0.000 1.085 199 L CA 1.131 55.584 54.840 -0.645 0.000 0.755 199 L CB -0.683 40.929 42.059 -0.744 0.000 0.904 199 L HN 0.200 nan 8.230 nan 0.000 0.435 200 D N -0.005 120.294 120.400 -0.168 0.000 2.097 200 D HA -0.243 4.396 4.640 -0.002 0.000 0.195 200 D C 2.160 178.440 176.300 -0.032 0.000 0.989 200 D CA 1.311 55.286 54.000 -0.040 0.000 0.827 200 D CB -0.170 40.620 40.800 -0.017 0.000 0.966 200 D HN 0.250 nan 8.370 nan 0.000 0.456 201 M N 0.433 119.980 119.600 -0.088 0.000 2.108 201 M HA -0.167 4.312 4.480 -0.002 0.000 0.261 201 M C 1.972 178.250 176.300 -0.036 0.000 1.066 201 M CA 1.256 56.520 55.300 -0.060 0.000 1.107 201 M CB -0.160 32.382 32.600 -0.096 0.000 1.356 201 M HN 0.005 nan 8.290 nan 0.000 0.406 202 L N -0.207 120.975 121.223 -0.069 0.000 2.109 202 L HA -0.211 4.128 4.340 -0.002 0.000 0.207 202 L C 2.089 179.054 176.870 0.157 0.000 1.086 202 L CA 0.971 55.832 54.840 0.035 0.000 0.760 202 L CB -0.934 41.110 42.059 -0.024 0.000 0.910 202 L HN 0.275 nan 8.230 nan 0.000 0.437 203 D N 0.343 120.852 120.400 0.181 0.000 2.117 203 D HA -0.180 4.459 4.640 -0.002 0.000 0.197 203 D C 2.017 178.378 176.300 0.101 0.000 0.987 203 D CA 1.154 55.267 54.000 0.189 0.000 0.829 203 D CB -0.096 40.816 40.800 0.186 0.000 0.961 203 D HN 0.411 nan 8.370 nan 0.000 0.460 204 E N 0.708 120.949 120.200 0.067 0.000 2.130 204 E HA -0.188 4.161 4.350 -0.002 0.000 0.196 204 E C 1.574 178.200 176.600 0.043 0.000 0.998 204 E CA 0.968 57.394 56.400 0.044 0.000 0.806 204 E CB -0.065 29.652 29.700 0.028 0.000 0.738 204 E HN 0.264 nan 8.360 nan 0.000 0.459 205 K N -0.541 119.891 120.400 0.054 0.000 2.404 205 K HA 0.099 4.418 4.320 -0.002 0.000 0.194 205 K C 0.826 177.463 176.600 0.062 0.000 1.023 205 K CA 0.388 56.706 56.287 0.052 0.000 1.094 205 K CB 0.757 33.291 32.500 0.058 0.000 0.841 205 K HN 0.220 nan 8.250 nan 0.000 0.523 206 G N 2.301 111.144 108.800 0.072 0.000 2.225 206 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.267 206 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.267 206 G C 0.101 175.046 174.900 0.075 0.000 1.024 206 G CA 0.048 45.185 45.100 0.062 0.000 0.784 206 G HN 0.280 nan 8.290 nan 0.000 0.507 207 I N 0.918 121.567 120.570 0.132 0.000 2.474 207 I HA 0.457 4.626 4.170 -0.002 0.000 0.287 207 I C 1.103 177.337 176.117 0.196 0.000 1.048 207 I CA -0.168 61.232 61.300 0.167 0.000 1.383 207 I CB 1.321 39.474 38.000 0.253 0.000 1.412 207 I HN 0.290 nan 8.210 nan 0.000 0.531 208 A N 8.526 131.395 122.820 0.082 0.000 2.409 208 A HA 0.511 4.829 4.320 -0.002 0.000 0.262 208 A C -0.690 176.932 177.584 0.062 0.000 1.113 208 A CA -0.268 51.754 52.037 -0.025 0.000 0.790 208 A CB 0.272 19.198 19.000 -0.123 0.000 1.046 208 A HN 0.852 nan 8.150 nan 0.000 0.496 209 W N 0.875 122.095 121.300 -0.133 0.000 3.213 209 W HA 0.658 5.317 4.660 -0.001 0.000 0.318 209 W C -1.012 175.391 176.519 -0.194 0.000 1.248 209 W CA -0.298 56.899 57.345 -0.245 0.000 1.187 209 W CB 0.820 30.155 29.460 -0.207 0.000 1.403 209 W HN 1.218 nan 8.180 nan 0.000 0.556 210 S N 1.197 116.939 115.700 0.070 0.000 2.547 210 S HA 0.731 5.200 4.470 -0.002 0.000 0.270 210 S C -1.342 173.352 174.600 0.156 0.000 1.150 210 S CA -1.028 57.183 58.200 0.017 0.000 0.850 210 S CB 1.967 65.129 63.200 -0.063 0.000 1.118 210 S HN 0.554 nan 8.310 nan 0.000 0.461 211 L N 2.642 123.883 121.223 0.029 0.000 2.343 211 L HA 0.662 5.001 4.340 -0.002 0.000 0.275 211 L C -0.102 176.562 176.870 -0.343 0.000 1.056 211 L CA -0.663 54.225 54.840 0.080 0.000 0.804 211 L CB 0.829 42.998 42.059 0.183 0.000 1.203 211 L HN 0.715 nan 8.230 nan 0.000 0.440 212 H N 0.468 119.681 119.070 0.238 0.000 2.996 212 H HA 0.200 4.755 4.556 -0.002 0.000 0.368 212 H C -0.151 175.297 175.328 0.200 0.000 1.185 212 H CA -0.617 55.542 56.048 0.185 0.000 1.160 212 H CB 2.245 32.109 29.762 0.171 0.000 1.820 212 H HN 0.513 nan 8.280 nan 0.000 0.547 213 S N 0.886 116.740 115.700 0.257 0.000 2.446 213 S HA 0.005 4.474 4.470 -0.002 0.000 0.225 213 S C 0.778 175.452 174.600 0.124 0.000 1.016 213 S CA 0.670 58.993 58.200 0.205 0.000 0.943 213 S CB 0.227 63.494 63.200 0.112 0.000 0.786 213 S HN 0.685 nan 8.310 nan 0.000 0.508 214 S N -0.547 115.214 115.700 0.101 0.000 2.607 214 S HA 0.564 5.033 4.470 -0.002 0.000 0.273 214 S C 0.357 174.980 174.600 0.038 0.000 1.148 214 S CA -0.776 57.422 58.200 -0.003 0.000 0.833 214 S CB 0.722 63.868 63.200 -0.089 0.000 1.130 214 S HN -0.054 nan 8.310 nan 0.000 0.470 215 I N 1.953 122.531 120.570 0.013 0.000 2.394 215 I HA -0.124 4.045 4.170 -0.002 0.000 0.251 215 I C 2.682 178.756 176.117 -0.071 0.000 1.136 215 I CA 1.689 62.983 61.300 -0.011 0.000 1.425 215 I CB -0.945 37.058 38.000 0.006 0.000 1.079 215 I HN 0.961 nan 8.210 nan 0.000 0.425 216 E N 1.490 121.660 120.200 -0.051 0.000 2.114 216 E HA -0.327 4.021 4.350 -0.002 0.000 0.199 216 E C 1.719 178.268 176.600 -0.085 0.000 1.008 216 E CA 1.873 58.243 56.400 -0.050 0.000 0.810 216 E CB -0.753 28.936 29.700 -0.017 0.000 0.739 216 E HN 0.622 nan 8.360 nan 0.000 0.456 217 E N 0.743 120.890 120.200 -0.087 0.000 2.058 217 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 217 E C 2.511 178.962 176.600 -0.249 0.000 0.997 217 E CA 2.136 58.466 56.400 -0.117 0.000 0.801 217 E CB -0.205 29.461 29.700 -0.057 0.000 0.746 217 E HN 0.483 nan 8.360 nan 0.000 0.450 218 V N -1.771 117.915 119.914 -0.379 0.000 2.685 218 V HA -0.053 4.066 4.120 -0.002 0.000 0.244 218 V C 2.234 178.081 176.094 -0.413 0.000 1.054 218 V CA 0.866 62.832 62.300 -0.556 0.000 1.076 218 V CB -0.304 30.979 31.823 -0.900 0.000 0.725 218 V HN 0.090 nan 8.190 nan 0.000 0.467 219 M N 2.830 122.255 119.600 -0.292 0.000 2.252 219 M HA -0.370 4.108 4.480 -0.002 0.000 0.246 219 M C 1.984 178.129 176.300 -0.257 0.000 1.064 219 M CA 2.798 57.951 55.300 -0.244 0.000 1.053 219 M CB -1.211 31.262 32.600 -0.211 0.000 1.341 219 M HN 0.545 nan 8.290 nan 0.000 0.404 220 A N -0.761 121.908 122.820 -0.252 0.000 2.070 220 A HA -0.142 4.177 4.320 -0.002 0.000 0.220 220 A C 1.642 179.089 177.584 -0.228 0.000 1.159 220 A CA 1.815 53.717 52.037 -0.225 0.000 0.656 220 A CB -0.855 18.033 19.000 -0.185 0.000 0.800 220 A HN 0.804 nan 8.150 nan 0.000 0.453 221 E N -0.340 119.691 120.200 -0.283 0.000 2.812 221 E HA 0.272 4.621 4.350 -0.002 0.000 0.211 221 E C -0.169 176.246 176.600 -0.308 0.000 0.986 221 E CA -0.130 56.074 56.400 -0.326 0.000 1.119 221 E CB -0.377 29.109 29.700 -0.357 0.000 1.046 221 E HN 0.287 nan 8.360 nan 0.000 0.474 222 V N 0.314 120.096 119.914 -0.220 0.000 2.481 222 V HA 0.222 4.341 4.120 -0.002 0.000 0.286 222 V C 0.137 176.215 176.094 -0.026 0.000 1.042 222 V CA -0.210 62.044 62.300 -0.076 0.000 0.928 222 V CB 1.717 33.477 31.823 -0.104 0.000 0.986 222 V HN 0.038 nan 8.190 nan 0.000 0.462 223 D N 4.461 124.893 120.400 0.054 0.000 2.324 223 D HA 0.239 4.878 4.640 -0.002 0.000 0.212 223 D C 0.139 176.456 176.300 0.029 0.000 0.984 223 D CA 0.879 54.893 54.000 0.024 0.000 0.885 223 D CB 0.758 41.580 40.800 0.037 0.000 0.996 223 D HN 0.382 nan 8.370 nan 0.000 0.505 224 I N 1.791 122.405 120.570 0.072 0.000 2.499 224 I HA 0.188 4.357 4.170 -0.002 0.000 0.288 224 I C -0.816 175.391 176.117 0.151 0.000 1.048 224 I CA -0.790 60.575 61.300 0.108 0.000 1.062 224 I CB 2.409 40.488 38.000 0.131 0.000 1.238 224 I HN -0.173 nan 8.210 nan 0.000 0.426 225 L N 8.504 129.816 121.223 0.148 0.000 2.321 225 L HA 0.354 4.692 4.340 -0.002 0.000 0.272 225 L C -1.084 175.904 176.870 0.198 0.000 1.050 225 L CA -0.411 54.522 54.840 0.154 0.000 0.893 225 L CB 0.346 42.461 42.059 0.093 0.000 1.272 225 L HN 0.382 nan 8.230 nan 0.000 0.435 226 Y N 5.448 125.826 120.300 0.130 0.000 2.539 226 Y HA 0.394 4.942 4.550 -0.002 0.000 0.352 226 Y C -0.076 175.865 175.900 0.069 0.000 1.004 226 Y CA -0.349 57.818 58.100 0.112 0.000 1.278 226 Y CB 0.507 39.041 38.460 0.123 0.000 1.136 226 Y HN 0.428 nan 8.280 nan 0.000 0.528 227 M N 5.329 124.801 119.600 -0.212 0.000 2.108 227 M HA 0.173 4.652 4.480 -0.002 0.000 0.354 227 M C 0.211 176.184 176.300 -0.544 0.000 1.229 227 M CA 0.057 55.240 55.300 -0.196 0.000 1.081 227 M CB 0.978 33.557 32.600 -0.035 0.000 1.606 227 M HN 0.578 nan 8.290 nan 0.000 0.467 228 T N 2.127 116.507 114.554 -0.290 0.000 2.912 228 T HA 0.508 4.857 4.350 -0.002 0.000 0.280 228 T C -0.208 174.310 174.700 -0.303 0.000 0.989 228 T CA -0.552 61.373 62.100 -0.291 0.000 0.995 228 T CB 1.129 69.972 68.868 -0.043 0.000 1.077 228 T HN 0.614 nan 8.240 nan 0.000 0.531 229 R N 1.646 122.047 120.500 -0.164 0.000 2.297 229 R HA 0.490 4.828 4.340 -0.002 0.000 0.308 229 R C -1.510 174.824 176.300 0.056 0.000 1.029 229 R CA -0.341 55.779 56.100 0.033 0.000 0.929 229 R CB 0.340 30.702 30.300 0.103 0.000 1.046 229 R HN 0.333 nan 8.270 nan 0.000 0.461 230 V N 6.108 126.083 119.914 0.102 0.000 2.275 230 V HA 0.255 4.374 4.120 -0.002 0.000 0.272 230 V C -0.216 176.015 176.094 0.228 0.000 1.028 230 V CA -0.811 61.549 62.300 0.099 0.000 0.810 230 V CB 0.893 32.707 31.823 -0.014 0.000 1.043 230 V HN 0.703 nan 8.190 nan 0.000 0.453 231 Q N 3.441 123.340 119.800 0.166 0.000 2.337 231 Q HA 0.077 4.416 4.340 -0.002 0.000 0.270 231 Q C 1.383 177.523 176.000 0.234 0.000 1.002 231 Q CA -0.052 55.846 55.803 0.159 0.000 0.888 231 Q CB 1.248 30.031 28.738 0.074 0.000 1.222 231 Q HN 0.870 nan 8.270 nan 0.000 0.400 232 K N 1.333 121.850 120.400 0.195 0.000 2.211 232 K HA -0.151 4.168 4.320 -0.002 0.000 0.203 232 K C 0.856 177.534 176.600 0.130 0.000 1.050 232 K CA 1.339 57.748 56.287 0.204 0.000 0.945 232 K CB 0.141 32.575 32.500 -0.108 0.000 0.732 232 K HN 0.319 nan 8.250 nan 0.000 0.451 233 E N 0.949 121.184 120.200 0.057 0.000 2.118 233 E HA -0.095 4.253 4.350 -0.002 0.000 0.195 233 E C 1.793 178.391 176.600 -0.003 0.000 0.992 233 E CA 0.927 57.335 56.400 0.013 0.000 0.804 233 E CB 0.005 29.694 29.700 -0.019 0.000 0.741 233 E HN 0.190 nan 8.360 nan 0.000 0.458 234 R N -0.009 120.487 120.500 -0.006 0.000 2.377 234 R HA 0.049 4.388 4.340 -0.002 0.000 0.207 234 R C 0.435 176.760 176.300 0.042 0.000 1.075 234 R CA 0.633 56.707 56.100 -0.043 0.000 1.035 234 R CB -0.571 29.722 30.300 -0.012 0.000 0.857 234 R HN 0.229 nan 8.270 nan 0.000 0.475 235 L N -2.030 119.239 121.223 0.076 0.000 2.485 235 L HA 0.327 4.666 4.340 -0.002 0.000 0.245 235 L C -0.838 176.087 176.870 0.091 0.000 1.137 235 L CA -1.198 53.697 54.840 0.092 0.000 0.954 235 L CB 1.243 43.371 42.059 0.116 0.000 1.560 235 L HN -0.238 nan 8.230 nan 0.000 0.403 236 D N -0.487 119.970 120.400 0.095 0.000 2.175 236 D HA 0.316 4.955 4.640 -0.002 0.000 0.248 236 D C -1.966 174.399 176.300 0.109 0.000 1.047 236 D CA -1.748 52.300 54.000 0.079 0.000 0.883 236 D CB 2.104 42.942 40.800 0.063 0.000 1.180 236 D HN 0.069 nan 8.370 nan 0.000 0.438 237 P HA -0.147 nan 4.420 nan 0.000 0.217 237 P C 0.749 178.109 177.300 0.099 0.000 1.148 237 P CA 1.125 64.260 63.100 0.059 0.000 0.834 237 P CB 0.279 31.985 31.700 0.010 0.000 0.783 238 S N -1.021 114.731 115.700 0.087 0.000 2.406 238 S HA -0.116 4.353 4.470 -0.002 0.000 0.224 238 S C 1.934 176.603 174.600 0.115 0.000 1.030 238 S CA 0.810 59.063 58.200 0.089 0.000 0.958 238 S CB -0.567 62.670 63.200 0.062 0.000 0.811 238 S HN 0.337 nan 8.310 nan 0.000 0.489 239 E N 0.208 120.477 120.200 0.116 0.000 2.072 239 E HA -0.196 4.153 4.350 -0.002 0.000 0.191 239 E C 1.734 178.419 176.600 0.143 0.000 0.985 239 E CA 0.889 57.355 56.400 0.110 0.000 0.801 239 E CB -0.232 29.522 29.700 0.090 0.000 0.750 239 E HN 0.549 nan 8.360 nan 0.000 0.452 240 Y N 1.140 121.472 120.300 0.053 0.000 2.122 240 Y HA -0.268 4.281 4.550 -0.002 0.000 0.249 240 Y C 2.286 178.231 175.900 0.075 0.000 1.070 240 Y CA 2.107 60.243 58.100 0.061 0.000 1.059 240 Y CB -1.168 37.320 38.460 0.047 0.000 0.988 240 Y HN 0.113 nan 8.280 nan 0.000 0.480 241 A N 0.616 123.813 122.820 0.627 0.000 1.935 241 A HA -0.457 3.862 4.320 -0.002 0.000 0.224 241 A C 2.228 179.937 177.584 0.207 0.000 1.324 241 A CA 2.803 55.076 52.037 0.393 0.000 0.686 241 A CB -1.856 17.273 19.000 0.214 0.000 0.837 241 A HN 0.825 nan 8.150 nan 0.000 0.481 242 N N -0.846 117.947 118.700 0.155 0.000 2.005 242 N HA -0.193 4.546 4.740 -0.002 0.000 0.199 242 N C 1.533 177.104 175.510 0.101 0.000 1.054 242 N CA 2.391 55.504 53.050 0.106 0.000 0.864 242 N CB -0.201 38.342 38.487 0.093 0.000 1.063 242 N HN 0.285 nan 8.380 nan 0.000 0.428 243 V N 1.134 121.113 119.914 0.109 0.000 2.809 243 V HA -0.127 3.992 4.120 -0.002 0.000 0.256 243 V C 2.104 178.340 176.094 0.237 0.000 1.080 243 V CA 1.098 63.498 62.300 0.167 0.000 1.102 243 V CB -0.601 31.315 31.823 0.154 0.000 0.705 243 V HN 0.381 nan 8.190 nan 0.000 0.475 244 K N 1.385 121.849 120.400 0.108 0.000 2.444 244 K HA -0.129 4.190 4.320 -0.002 0.000 0.200 244 K C 1.037 177.718 176.600 0.136 0.000 1.045 244 K CA 0.777 57.125 56.287 0.102 0.000 0.934 244 K CB -0.292 32.282 32.500 0.123 0.000 0.756 244 K HN 0.522 nan 8.250 nan 0.000 0.477 245 A N 1.558 124.412 122.820 0.057 0.000 2.566 245 A HA -0.082 4.237 4.320 -0.002 0.000 0.245 245 A C 0.542 177.962 177.584 -0.274 0.000 1.056 245 A CA 0.602 52.598 52.037 -0.068 0.000 0.757 245 A CB 0.049 19.005 19.000 -0.073 0.000 0.979 245 A HN 0.547 nan 8.150 nan 0.000 0.508 246 Q N 0.970 120.661 119.800 -0.182 0.000 2.315 246 Q HA -0.242 4.097 4.340 -0.002 0.000 0.221 246 Q C -0.206 175.646 176.000 -0.246 0.000 0.780 246 Q CA 2.440 58.108 55.803 -0.224 0.000 1.357 246 Q CB -2.137 26.430 28.738 -0.284 0.000 1.766 246 Q HN 0.771 nan 8.270 nan 0.000 0.613 247 F N -0.940 119.020 119.950 0.017 0.000 2.732 247 F HA 0.291 4.818 4.527 -0.001 0.000 0.303 247 F C 0.891 176.704 175.800 0.022 0.000 1.110 247 F CA 0.321 58.329 58.000 0.015 0.000 1.355 247 F CB 0.400 39.391 39.000 -0.014 0.000 1.081 247 F HN 0.113 nan 8.300 nan 0.000 0.565 248 V N -0.872 119.130 119.914 0.147 0.000 2.769 248 V HA 0.670 4.788 4.120 -0.002 0.000 0.312 248 V C -0.775 175.366 176.094 0.078 0.000 1.058 248 V CA -1.269 61.099 62.300 0.113 0.000 0.952 248 V CB 2.255 34.135 31.823 0.096 0.000 1.019 248 V HN -0.069 nan 8.190 nan 0.000 0.445 249 L N 3.685 124.951 121.223 0.072 0.000 2.317 249 L HA 0.774 5.112 4.340 -0.002 0.000 0.281 249 L C -0.013 176.891 176.870 0.056 0.000 1.024 249 L CA -0.165 54.711 54.840 0.061 0.000 0.810 249 L CB 1.490 43.591 42.059 0.070 0.000 1.240 249 L HN 0.875 nan 8.230 nan 0.000 0.427 250 R N 2.901 123.433 120.500 0.052 0.000 2.837 250 R HA 0.651 4.990 4.340 -0.002 0.000 0.271 250 R C 0.673 177.010 176.300 0.062 0.000 0.993 250 R CA -0.264 55.868 56.100 0.055 0.000 0.931 250 R CB 1.547 31.873 30.300 0.043 0.000 1.206 250 R HN 0.754 nan 8.270 nan 0.000 0.474 251 A N 0.898 123.761 122.820 0.071 0.000 1.986 251 A HA -0.190 4.129 4.320 -0.002 0.000 0.220 251 A C 1.751 179.379 177.584 0.074 0.000 1.171 251 A CA 2.066 54.151 52.037 0.081 0.000 0.640 251 A CB -0.550 18.500 19.000 0.084 0.000 0.811 251 A HN 0.706 nan 8.150 nan 0.000 0.451 252 S N 0.459 116.197 115.700 0.064 0.000 2.365 252 S HA -0.189 4.280 4.470 -0.002 0.000 0.225 252 S C 1.510 176.180 174.600 0.118 0.000 1.039 252 S CA 1.456 59.697 58.200 0.069 0.000 1.033 252 S CB -0.527 62.696 63.200 0.037 0.000 0.887 252 S HN 0.657 nan 8.310 nan 0.000 0.447 253 D N 1.320 121.771 120.400 0.085 0.000 2.311 253 D HA -0.069 4.570 4.640 -0.002 0.000 0.212 253 D C 1.204 177.520 176.300 0.027 0.000 0.972 253 D CA 0.735 54.784 54.000 0.082 0.000 0.887 253 D CB -0.224 40.593 40.800 0.028 0.000 0.915 253 D HN 0.386 nan 8.370 nan 0.000 0.497 254 L N 1.517 122.743 121.223 0.004 0.000 2.627 254 L HA 0.018 4.357 4.340 -0.002 0.000 0.232 254 L C 2.224 179.027 176.870 -0.111 0.000 1.150 254 L CA -0.126 54.641 54.840 -0.122 0.000 0.917 254 L CB -0.494 41.493 42.059 -0.120 0.000 1.104 254 L HN 0.166 nan 8.230 nan 0.000 0.445 255 H N 1.012 120.054 119.070 -0.047 0.000 2.387 255 H HA -0.129 4.426 4.556 -0.003 0.000 0.299 255 H C 1.018 176.326 175.328 -0.034 0.000 1.090 255 H CA 1.661 57.694 56.048 -0.024 0.000 1.332 255 H CB -0.248 29.503 29.762 -0.019 0.000 1.386 255 H HN 0.488 nan 8.280 nan 0.000 0.516 256 N N 1.162 119.385 118.700 -0.796 0.000 2.234 256 N HA 0.230 4.969 4.740 -0.002 0.000 0.227 256 N C 0.088 175.409 175.510 -0.314 0.000 1.151 256 N CA 0.182 52.952 53.050 -0.467 0.000 0.865 256 N CB 0.177 38.348 38.487 -0.527 0.000 1.066 256 N HN 0.416 nan 8.380 nan 0.000 0.515 257 A N 1.191 123.829 122.820 -0.305 0.000 2.425 257 A HA 0.205 4.524 4.320 -0.002 0.000 0.242 257 A C 0.435 177.937 177.584 -0.138 0.000 1.077 257 A CA -0.287 51.586 52.037 -0.274 0.000 0.781 257 A CB 0.478 19.189 19.000 -0.482 0.000 1.020 257 A HN 0.269 nan 8.150 nan 0.000 0.494 258 K N 1.145 121.480 120.400 -0.108 0.000 2.326 258 K HA 0.267 4.586 4.320 -0.002 0.000 0.275 258 K C 1.356 177.982 176.600 0.044 0.000 1.018 258 K CA 0.372 56.630 56.287 -0.049 0.000 0.962 258 K CB 0.804 33.261 32.500 -0.072 0.000 0.953 258 K HN 0.734 nan 8.250 nan 0.000 0.475 259 A N 3.446 126.286 122.820 0.034 0.000 1.958 259 A HA -0.285 4.034 4.320 -0.002 0.000 0.221 259 A C 1.716 179.299 177.584 -0.002 0.000 1.178 259 A CA 2.414 54.473 52.037 0.037 0.000 0.642 259 A CB -0.827 18.163 19.000 -0.018 0.000 0.816 259 A HN 0.970 nan 8.150 nan 0.000 0.453 260 N N -1.673 117.011 118.700 -0.027 0.000 2.467 260 N HA 0.054 4.792 4.740 -0.002 0.000 0.184 260 N C 0.815 176.294 175.510 -0.051 0.000 1.106 260 N CA 0.242 53.248 53.050 -0.074 0.000 0.892 260 N CB -0.168 38.267 38.487 -0.085 0.000 0.969 260 N HN 0.392 nan 8.380 nan 0.000 0.454 261 M N 1.603 121.226 119.600 0.039 0.000 2.260 261 M HA 0.069 4.548 4.480 -0.002 0.000 0.348 261 M C -0.831 175.529 176.300 0.100 0.000 1.342 261 M CA 0.675 56.006 55.300 0.053 0.000 1.040 261 M CB 0.398 33.005 32.600 0.013 0.000 1.810 261 M HN 0.072 nan 8.290 nan 0.000 0.453 262 K N 4.241 124.659 120.400 0.029 0.000 2.259 262 K HA 0.552 4.871 4.320 -0.002 0.000 0.252 262 K C -1.378 175.300 176.600 0.129 0.000 0.936 262 K CA -0.693 55.620 56.287 0.042 0.000 0.810 262 K CB 2.154 34.586 32.500 -0.113 0.000 1.143 262 K HN 0.551 nan 8.250 nan 0.000 0.427 263 V N 4.619 124.654 119.914 0.202 0.000 2.370 263 V HA 0.433 4.552 4.120 -0.002 0.000 0.279 263 V C 0.142 176.401 176.094 0.276 0.000 1.029 263 V CA -0.715 61.720 62.300 0.225 0.000 0.870 263 V CB 0.980 32.968 31.823 0.275 0.000 0.984 263 V HN 0.493 nan 8.190 nan 0.000 0.451 264 L N 4.356 125.689 121.223 0.183 0.000 2.303 264 L HA 0.753 5.092 4.340 -0.002 0.000 0.266 264 L C -0.657 176.150 176.870 -0.105 0.000 1.011 264 L CA -0.808 54.096 54.840 0.106 0.000 0.818 264 L CB 2.120 44.235 42.059 0.092 0.000 1.326 264 L HN 0.608 nan 8.230 nan 0.000 0.435 265 H N 0.854 119.769 119.070 -0.258 0.000 3.155 265 H HA 0.279 4.834 4.556 -0.002 0.000 0.328 265 H C -2.856 172.337 175.328 -0.226 0.000 1.059 265 H CA -1.421 54.411 56.048 -0.360 0.000 1.378 265 H CB 2.771 32.337 29.762 -0.326 0.000 1.998 265 H HN 0.208 nan 8.280 nan 0.000 0.480 266 P HA -0.066 nan 4.420 nan 0.000 0.265 266 P C 1.117 178.571 177.300 0.258 0.000 1.187 266 P CA -0.344 62.824 63.100 0.112 0.000 0.766 266 P CB 0.854 32.613 31.700 0.099 0.000 0.820 267 L N 3.562 124.878 121.223 0.155 0.000 2.450 267 L HA 0.008 4.347 4.340 -0.002 0.000 0.224 267 L C -1.357 175.528 176.870 0.025 0.000 1.149 267 L CA 0.974 55.865 54.840 0.085 0.000 0.816 267 L CB -1.913 40.198 42.059 0.086 0.000 0.932 267 L HN 0.395 nan 8.230 nan 0.000 0.449 268 P HA 0.101 nan 4.420 nan 0.000 0.273 268 P C -0.422 176.849 177.300 -0.048 0.000 1.428 268 P CA 0.083 63.209 63.100 0.044 0.000 0.995 268 P CB 0.198 31.953 31.700 0.093 0.000 1.286 269 R N 3.570 123.912 120.500 -0.264 0.000 2.732 269 R HA 0.757 5.096 4.340 -0.002 0.000 0.278 269 R C -1.497 174.683 176.300 -0.200 0.000 0.976 269 R CA -0.829 54.984 56.100 -0.479 0.000 0.963 269 R CB 1.500 31.225 30.300 -0.958 0.000 1.150 269 R HN 0.237 nan 8.270 nan 0.000 0.478 270 V N -0.497 119.339 119.914 -0.132 0.000 2.567 270 V HA 0.114 4.233 4.120 -0.002 0.000 0.248 270 V C -0.977 175.133 176.094 0.027 0.000 1.849 270 V CA -0.503 61.773 62.300 -0.041 0.000 0.767 270 V CB 0.895 32.709 31.823 -0.015 0.000 1.318 270 V HN 0.942 nan 8.190 nan 0.000 0.499 271 D N 0.768 121.197 120.400 0.047 0.000 2.981 271 D HA -0.174 4.465 4.640 -0.002 0.000 0.203 271 D C 0.678 177.061 176.300 0.138 0.000 1.049 271 D CA 1.747 55.817 54.000 0.116 0.000 1.003 271 D CB -0.855 40.048 40.800 0.173 0.000 1.085 271 D HN 0.970 nan 8.370 nan 0.000 0.432 272 E N -0.494 119.756 120.200 0.083 0.000 2.564 272 E HA 0.381 4.729 4.350 -0.002 0.000 0.203 272 E C 0.512 177.141 176.600 0.049 0.000 0.867 272 E CA 0.278 56.739 56.400 0.103 0.000 1.250 272 E CB 1.242 31.056 29.700 0.191 0.000 1.215 272 E HN 0.205 nan 8.360 nan 0.000 0.566 273 I N 1.606 122.150 120.570 -0.043 0.000 2.411 273 I HA 0.444 4.612 4.170 -0.002 0.000 0.284 273 I C -0.544 175.547 176.117 -0.043 0.000 1.012 273 I CA -1.120 60.138 61.300 -0.069 0.000 1.119 273 I CB 1.693 39.545 38.000 -0.246 0.000 1.261 273 I HN 0.029 nan 8.210 nan 0.000 0.448 274 A N 3.838 126.669 122.820 0.017 0.000 2.498 274 A HA 0.212 4.530 4.320 -0.002 0.000 0.239 274 A C 1.564 179.182 177.584 0.057 0.000 1.068 274 A CA 0.273 52.332 52.037 0.036 0.000 0.766 274 A CB 0.168 19.197 19.000 0.048 0.000 1.003 274 A HN 0.903 nan 8.150 nan 0.000 0.497 275 T N -0.437 114.155 114.554 0.062 0.000 2.849 275 T HA -0.217 4.131 4.350 -0.002 0.000 0.270 275 T C 0.909 175.676 174.700 0.110 0.000 1.066 275 T CA 1.684 63.843 62.100 0.097 0.000 1.130 275 T CB -0.632 68.285 68.868 0.081 0.000 0.864 275 T HN 0.805 nan 8.240 nan 0.000 0.481 276 D N 1.134 121.587 120.400 0.088 0.000 2.378 276 D HA -0.035 4.604 4.640 -0.002 0.000 0.222 276 D C 1.691 178.057 176.300 0.111 0.000 0.980 276 D CA 0.196 54.248 54.000 0.087 0.000 0.907 276 D CB -0.637 40.204 40.800 0.068 0.000 0.899 276 D HN 0.448 nan 8.370 nan 0.000 0.527 277 V N 0.723 120.720 119.914 0.139 0.000 2.725 277 V HA -0.129 3.990 4.120 -0.002 0.000 0.247 277 V C 1.480 177.700 176.094 0.209 0.000 1.058 277 V CA 1.279 63.686 62.300 0.178 0.000 1.080 277 V CB -0.363 31.582 31.823 0.203 0.000 0.713 277 V HN 0.032 nan 8.190 nan 0.000 0.465 278 D N 0.491 121.034 120.400 0.239 0.000 2.203 278 D HA -0.172 4.467 4.640 -0.002 0.000 0.199 278 D C 2.024 178.405 176.300 0.134 0.000 0.997 278 D CA 1.048 55.189 54.000 0.235 0.000 0.863 278 D CB -0.159 40.808 40.800 0.279 0.000 0.928 278 D HN 0.288 nan 8.370 nan 0.000 0.458 279 K N 0.358 120.826 120.400 0.114 0.000 2.418 279 K HA 0.045 4.364 4.320 -0.002 0.000 0.195 279 K C 0.984 177.627 176.600 0.072 0.000 1.035 279 K CA 0.187 56.521 56.287 0.079 0.000 1.003 279 K CB -0.352 32.188 32.500 0.067 0.000 0.793 279 K HN 0.387 nan 8.250 nan 0.000 0.494 280 T N -0.473 114.139 114.554 0.096 0.000 2.766 280 T HA 0.169 4.518 4.350 -0.002 0.000 0.295 280 T C -1.901 172.820 174.700 0.035 0.000 1.024 280 T CA -1.308 60.846 62.100 0.091 0.000 1.018 280 T CB 1.158 70.147 68.868 0.200 0.000 1.002 280 T HN -0.181 nan 8.240 nan 0.000 0.532 281 P HA 0.107 nan 4.420 nan 0.000 0.231 281 P C 0.791 177.992 177.300 -0.165 0.000 1.168 281 P CA 0.773 63.784 63.100 -0.147 0.000 0.779 281 P CB -0.080 31.453 31.700 -0.279 0.000 0.844 282 H N 0.067 119.181 119.070 0.073 0.000 2.403 282 H HA 0.221 4.776 4.556 -0.002 0.000 0.298 282 H C 1.016 176.421 175.328 0.127 0.000 1.059 282 H CA 0.448 56.535 56.048 0.065 0.000 1.363 282 H CB -0.727 29.062 29.762 0.045 0.000 1.410 282 H HN 0.021 nan 8.280 nan 0.000 0.528 283 A N 0.856 123.790 122.820 0.190 0.000 2.561 283 A HA -0.113 4.206 4.320 -0.002 0.000 0.251 283 A C 0.163 177.723 177.584 -0.039 0.000 1.062 283 A CA 0.364 52.379 52.037 -0.036 0.000 0.761 283 A CB -0.373 18.531 19.000 -0.159 0.000 0.986 283 A HN 0.805 nan 8.150 nan 0.000 0.510 284 W N 3.693 124.731 121.300 -0.437 0.000 1.762 284 W HA 0.085 4.744 4.660 -0.002 0.000 0.260 284 W C 0.167 176.536 176.519 -0.251 0.000 0.846 284 W CA -0.003 57.180 57.345 -0.271 0.000 1.326 284 W CB 0.237 29.645 29.460 -0.086 0.000 1.010 284 W HN 1.073 nan 8.180 nan 0.000 0.482 285 Y N -1.751 118.483 120.300 -0.111 0.000 2.293 285 Y HA -0.078 4.470 4.550 -0.002 0.000 0.291 285 Y C 1.750 177.466 175.900 -0.307 0.000 1.137 285 Y CA 1.049 59.005 58.100 -0.239 0.000 1.202 285 Y CB -1.521 36.711 38.460 -0.380 0.000 0.990 285 Y HN -0.236 nan 8.280 nan 0.000 0.537 286 F N 0.616 120.479 119.950 -0.145 0.000 2.234 286 F HA -0.052 4.474 4.527 -0.002 0.000 0.296 286 F C 2.254 177.914 175.800 -0.232 0.000 1.089 286 F CA 0.762 58.691 58.000 -0.119 0.000 1.343 286 F CB -0.869 38.045 39.000 -0.143 0.000 1.040 286 F HN 0.009 nan 8.300 nan 0.000 0.498 287 Q N 0.204 119.795 119.800 -0.349 0.000 2.084 287 Q HA -0.225 4.114 4.340 -0.002 0.000 0.202 287 Q C 2.265 178.160 176.000 -0.174 0.000 0.978 287 Q CA 1.712 57.204 55.803 -0.518 0.000 0.844 287 Q CB -0.537 27.249 28.738 -1.587 0.000 0.898 287 Q HN 0.488 nan 8.270 nan 0.000 0.426 288 Q N -0.034 119.710 119.800 -0.093 0.000 1.985 288 Q HA -0.271 4.067 4.340 -0.002 0.000 0.207 288 Q C 1.967 178.034 176.000 0.112 0.000 0.996 288 Q CA 1.910 57.787 55.803 0.122 0.000 0.851 288 Q CB -0.338 28.495 28.738 0.158 0.000 0.921 288 Q HN 0.424 nan 8.270 nan 0.000 0.418 289 A N 0.445 123.316 122.820 0.086 0.000 1.948 289 A HA -0.180 4.139 4.320 -0.002 0.000 0.220 289 A C 2.293 179.906 177.584 0.049 0.000 1.177 289 A CA 1.873 53.959 52.037 0.083 0.000 0.636 289 A CB -1.499 17.572 19.000 0.119 0.000 0.815 289 A HN 0.675 nan 8.150 nan 0.000 0.449 290 G N -0.168 108.659 108.800 0.045 0.000 2.442 290 G HA2 -0.289 3.669 3.960 -0.002 0.000 0.219 290 G HA3 -0.289 3.669 3.960 -0.002 0.000 0.219 290 G C 1.293 176.218 174.900 0.042 0.000 1.141 290 G CA 1.042 46.155 45.100 0.022 0.000 0.763 290 G HN 0.554 nan 8.290 nan 0.000 0.554 291 N N 1.094 119.896 118.700 0.171 0.000 2.550 291 N HA -0.038 4.700 4.740 -0.002 0.000 0.186 291 N C 2.229 177.795 175.510 0.093 0.000 1.110 291 N CA 0.843 54.080 53.050 0.311 0.000 0.912 291 N CB -0.300 38.521 38.487 0.556 0.000 0.968 291 N HN 0.325 nan 8.380 nan 0.000 0.448 292 G N 1.383 110.174 108.800 -0.015 0.000 2.432 292 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.219 292 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.219 292 G C 1.504 176.264 174.900 -0.232 0.000 1.135 292 G CA 0.193 45.225 45.100 -0.112 0.000 0.767 292 G HN 0.182 nan 8.290 nan 0.000 0.550 293 I N 0.552 120.926 120.570 -0.326 0.000 2.127 293 I HA -0.110 4.059 4.170 -0.002 0.000 0.241 293 I C 2.543 178.377 176.117 -0.471 0.000 1.075 293 I CA 1.158 62.176 61.300 -0.470 0.000 1.334 293 I CB -1.226 36.332 38.000 -0.737 0.000 1.040 293 I HN 0.102 nan 8.210 nan 0.000 0.405 294 F N 1.198 121.063 119.950 -0.142 0.000 2.163 294 F HA -0.037 4.488 4.527 -0.002 0.000 0.297 294 F C 2.663 178.270 175.800 -0.321 0.000 1.094 294 F CA 1.028 58.887 58.000 -0.234 0.000 1.290 294 F CB -1.384 37.431 39.000 -0.308 0.000 1.017 294 F HN 0.006 nan 8.300 nan 0.000 0.483 295 A N 0.402 123.090 122.820 -0.221 0.000 1.902 295 A HA -0.165 4.153 4.320 -0.002 0.000 0.217 295 A C 2.338 179.838 177.584 -0.141 0.000 1.181 295 A CA 1.497 53.407 52.037 -0.211 0.000 0.623 295 A CB -0.607 18.307 19.000 -0.144 0.000 0.818 295 A HN 0.312 nan 8.150 nan 0.000 0.443 296 R N -1.001 119.383 120.500 -0.193 0.000 2.153 296 R HA -0.036 4.303 4.340 -0.002 0.000 0.218 296 R C 2.392 178.658 176.300 -0.057 0.000 1.072 296 R CA 1.082 57.062 56.100 -0.199 0.000 0.990 296 R CB -0.233 29.762 30.300 -0.508 0.000 0.889 296 R HN 0.660 nan 8.270 nan 0.000 0.452 297 Q N 0.302 120.065 119.800 -0.062 0.000 2.079 297 Q HA -0.098 4.241 4.340 -0.002 0.000 0.200 297 Q C 2.183 178.199 176.000 0.027 0.000 0.974 297 Q CA 1.549 57.353 55.803 0.002 0.000 0.840 297 Q CB -0.053 28.698 28.738 0.020 0.000 0.898 297 Q HN 0.338 nan 8.270 nan 0.000 0.430 298 A N 0.570 123.393 122.820 0.005 0.000 1.908 298 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 298 A C 1.977 179.582 177.584 0.036 0.000 1.181 298 A CA 1.164 53.209 52.037 0.013 0.000 0.627 298 A CB -0.664 18.321 19.000 -0.025 0.000 0.818 298 A HN 0.345 nan 8.150 nan 0.000 0.445 299 L N -0.299 120.947 121.223 0.039 0.000 2.046 299 L HA -0.116 4.223 4.340 -0.002 0.000 0.208 299 L C 2.419 179.342 176.870 0.087 0.000 1.077 299 L CA 1.521 56.404 54.840 0.072 0.000 0.747 299 L CB -0.427 41.689 42.059 0.095 0.000 0.896 299 L HN 0.423 nan 8.230 nan 0.000 0.432 300 L N -1.544 119.736 121.223 0.095 0.000 2.056 300 L HA -0.182 4.157 4.340 -0.002 0.000 0.207 300 L C 2.635 179.551 176.870 0.077 0.000 1.078 300 L CA 1.093 55.988 54.840 0.092 0.000 0.749 300 L CB -0.941 41.176 42.059 0.097 0.000 0.901 300 L HN 0.315 nan 8.230 nan 0.000 0.433 301 A N 0.661 123.524 122.820 0.071 0.000 1.851 301 A HA -0.203 4.116 4.320 -0.002 0.000 0.216 301 A C 2.233 179.872 177.584 0.092 0.000 1.195 301 A CA 1.659 53.739 52.037 0.072 0.000 0.622 301 A CB -0.914 18.122 19.000 0.059 0.000 0.831 301 A HN 0.355 nan 8.150 nan 0.000 0.444 302 L N -0.521 120.754 121.223 0.087 0.000 2.079 302 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 302 L C 2.455 179.412 176.870 0.146 0.000 1.081 302 L CA 1.157 56.062 54.840 0.107 0.000 0.752 302 L CB -0.630 41.480 42.059 0.085 0.000 0.896 302 L HN 0.261 nan 8.230 nan 0.000 0.433 303 V N -0.376 119.596 119.914 0.096 0.000 2.488 303 V HA -0.171 3.948 4.120 -0.002 0.000 0.246 303 V C 2.017 178.118 176.094 0.011 0.000 1.046 303 V CA 1.343 63.664 62.300 0.035 0.000 1.053 303 V CB -0.081 31.745 31.823 0.005 0.000 0.679 303 V HN 0.353 nan 8.190 nan 0.000 0.458 304 L N -0.312 120.960 121.223 0.081 0.000 2.585 304 L HA 0.261 4.599 4.340 -0.002 0.000 0.226 304 L C 0.790 177.801 176.870 0.234 0.000 1.113 304 L CA 0.262 55.161 54.840 0.099 0.000 0.876 304 L CB 0.165 42.262 42.059 0.063 0.000 1.072 304 L HN 0.301 nan 8.230 nan 0.000 0.468 305 N N 0.331 119.190 118.700 0.264 0.000 2.491 305 N HA 0.183 4.921 4.740 -0.002 0.000 0.274 305 N C 0.701 176.263 175.510 0.087 0.000 1.023 305 N CA -0.239 52.920 53.050 0.181 0.000 0.902 305 N CB 1.477 40.017 38.487 0.088 0.000 1.267 305 N HN -0.005 nan 8.380 nan 0.000 0.503 306 R N 1.463 121.837 120.500 -0.210 0.000 2.168 306 R HA -0.224 4.115 4.340 -0.002 0.000 0.242 306 R C -0.381 175.753 176.300 -0.277 0.000 1.123 306 R CA 2.503 58.205 56.100 -0.663 0.000 0.928 306 R CB -0.111 29.785 30.300 -0.673 0.000 0.873 306 R HN 0.688 nan 8.270 nan 0.000 0.434 307 D N -0.201 120.106 120.400 -0.155 0.000 2.420 307 D HA 0.237 4.876 4.640 -0.002 0.000 0.255 307 D C -1.157 175.121 176.300 -0.037 0.000 1.185 307 D CA -0.582 53.368 54.000 -0.083 0.000 0.904 307 D CB 1.105 41.855 40.800 -0.082 0.000 1.102 307 D HN -0.018 nan 8.370 nan 0.000 0.534 308 L N 2.668 123.884 121.223 -0.012 0.000 2.292 308 L HA 0.579 4.918 4.340 -0.002 0.000 0.284 308 L C -0.558 176.315 176.870 0.006 0.000 1.065 308 L CA -0.276 54.567 54.840 0.004 0.000 0.806 308 L CB 1.238 43.310 42.059 0.022 0.000 1.175 308 L HN 0.338 nan 8.230 nan 0.000 0.431 309 V N 4.253 124.171 119.914 0.006 0.000 4.735 309 V HA 0.348 4.467 4.120 -0.002 0.000 0.274 309 V C 0.958 177.060 176.094 0.012 0.000 1.331 309 V CA -0.846 61.458 62.300 0.007 0.000 0.760 309 V CB 0.236 32.061 31.823 0.003 0.000 1.280 309 V HN 0.744 nan 8.190 nan 0.000 0.416 310 L N 0.000 121.230 121.223 0.011 0.000 2.949 310 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 310 L CA 0.000 54.848 54.840 0.013 0.000 0.813 310 L CB 0.000 42.066 42.059 0.011 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502