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 1pzx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPIEIITDSG ADLPQSYIRE HRIAFLPLVV HWNGQDYKDG ITIEPKQVYD DATA SEQUENCE AMRQGHTVKT AQPSPLAMKE LFLPYAKENR PCLYIAFSSK LSGTYQTAMA DATA SEQUENCE VRSELLDEYP EFRLTIIDSK CASLGQGLAV MKAVELAKQN TPYNLLCETI DATA SEQUENCE ESYCRHMEHI FTVDNLDYLA RGGRISXXXX XXXXXXNIKP LLHVEDGALI DATA SEQUENCE PLEKWRGRKK VLKRMVELMG ERGDDLQKQT IGISHADDEE TALELKQMIE DATA SEQUENCE ETHGCTRFFL SDIGSAIGAH AGPGTIALFF LNKYIEI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.634 32.600 0.056 0.000 1.302 2 P HA 0.395 nan 4.420 nan 0.000 0.272 2 P C -0.966 176.374 177.300 0.067 0.000 1.230 2 P CA -0.331 62.801 63.100 0.055 0.000 0.788 2 P CB 0.429 32.160 31.700 0.051 0.000 0.949 3 I N 1.116 121.733 120.570 0.078 0.000 2.556 3 I HA 0.059 4.230 4.170 0.002 0.000 0.284 3 I C 0.933 177.081 176.117 0.053 0.000 1.114 3 I CA -0.028 61.333 61.300 0.101 0.000 1.418 3 I CB 0.273 38.355 38.000 0.136 0.000 1.394 3 I HN 0.375 nan 8.210 nan 0.000 0.552 4 E N 7.587 127.797 120.200 0.016 0.000 2.174 4 E HA 0.368 4.719 4.350 0.002 0.000 0.282 4 E C -1.067 175.495 176.600 -0.062 0.000 0.992 4 E CA -0.498 55.866 56.400 -0.059 0.000 0.803 4 E CB 0.815 30.366 29.700 -0.247 0.000 1.090 4 E HN 0.271 nan 8.360 nan 0.000 0.396 5 I N 6.001 126.561 120.570 -0.017 0.000 2.353 5 I HA 0.358 4.529 4.170 0.002 0.000 0.293 5 I C 0.135 176.284 176.117 0.053 0.000 0.992 5 I CA -0.573 60.740 61.300 0.021 0.000 1.268 5 I CB 0.550 38.573 38.000 0.038 0.000 1.387 5 I HN 0.635 nan 8.210 nan 0.000 0.478 6 I N 4.470 125.106 120.570 0.110 0.000 2.689 6 I HA 0.553 4.724 4.170 0.002 0.000 0.299 6 I C 0.143 176.447 176.117 0.313 0.000 1.059 6 I CA -0.348 61.052 61.300 0.167 0.000 1.055 6 I CB 2.544 40.636 38.000 0.153 0.000 1.243 6 I HN 0.523 nan 8.210 nan 0.000 0.425 7 T N 2.214 116.928 114.554 0.267 0.000 2.731 7 T HA 0.428 4.779 4.350 0.002 0.000 0.300 7 T C -2.056 172.731 174.700 0.145 0.000 1.283 7 T CA -0.519 61.789 62.100 0.348 0.000 1.005 7 T CB 1.764 70.788 68.868 0.261 0.000 1.420 7 T HN 0.793 nan 8.240 nan 0.000 0.503 8 D N -0.782 119.693 120.400 0.125 0.000 2.553 8 D HA 0.438 5.079 4.640 0.002 0.000 0.249 8 D C 1.003 177.139 176.300 -0.273 0.000 1.062 8 D CA -0.210 53.659 54.000 -0.219 0.000 1.085 8 D CB 0.696 41.483 40.800 -0.022 0.000 1.350 8 D HN 0.394 nan 8.370 nan 0.000 0.575 9 S N -1.695 113.728 115.700 -0.461 0.000 2.595 9 S HA 0.070 4.541 4.470 0.002 0.000 0.235 9 S C 1.752 176.269 174.600 -0.138 0.000 0.974 9 S CA 0.211 58.352 58.200 -0.098 0.000 0.942 9 S CB -0.911 62.275 63.200 -0.025 0.000 0.766 9 S HN 0.660 nan 8.310 nan 0.000 0.536 10 G N 0.699 109.321 108.800 -0.296 0.000 2.650 10 G HA2 0.298 4.259 3.960 0.002 0.000 0.214 10 G HA3 0.298 4.259 3.960 0.002 0.000 0.214 10 G C 1.326 176.143 174.900 -0.139 0.000 1.136 10 G CA 0.252 45.022 45.100 -0.550 0.000 0.789 10 G HN 0.692 nan 8.290 nan 0.000 0.536 11 A N 0.532 123.344 122.820 -0.013 0.000 2.119 11 A HA 0.203 4.525 4.320 0.002 0.000 0.216 11 A C 1.235 178.807 177.584 -0.020 0.000 1.152 11 A CA 1.032 53.078 52.037 0.015 0.000 0.708 11 A CB -0.099 18.939 19.000 0.063 0.000 0.805 11 A HN 0.230 nan 8.150 nan 0.000 0.460 12 D N -1.421 118.989 120.400 0.017 0.000 2.811 12 D HA -0.148 4.493 4.640 0.002 0.000 0.231 12 D C -0.332 175.992 176.300 0.040 0.000 1.157 12 D CA 0.849 54.862 54.000 0.023 0.000 0.716 12 D CB -1.579 39.216 40.800 -0.008 0.000 1.077 12 D HN 0.494 nan 8.370 nan 0.000 0.428 13 L N 0.689 121.943 121.223 0.052 0.000 2.350 13 L HA 0.358 4.699 4.340 0.002 0.000 0.275 13 L C -1.440 175.480 176.870 0.083 0.000 1.099 13 L CA -1.608 53.256 54.840 0.040 0.000 0.808 13 L CB 0.783 42.829 42.059 -0.022 0.000 1.149 13 L HN -0.180 nan 8.230 nan 0.000 0.442 14 P HA 0.006 nan 4.420 nan 0.000 0.271 14 P C -0.190 177.145 177.300 0.059 0.000 1.216 14 P CA -0.378 62.781 63.100 0.097 0.000 0.776 14 P CB 0.929 32.712 31.700 0.138 0.000 0.881 15 Q N 1.635 121.405 119.800 -0.050 0.000 2.248 15 Q HA -0.131 4.210 4.340 0.002 0.000 0.208 15 Q C 2.033 178.012 176.000 -0.036 0.000 0.984 15 Q CA 2.068 57.793 55.803 -0.130 0.000 0.875 15 Q CB -0.659 27.985 28.738 -0.157 0.000 0.910 15 Q HN 0.680 nan 8.270 nan 0.000 0.433 16 S N -0.826 114.891 115.700 0.028 0.000 2.368 16 S HA -0.194 4.277 4.470 0.002 0.000 0.225 16 S C 1.942 176.585 174.600 0.071 0.000 1.030 16 S CA 1.060 59.284 58.200 0.040 0.000 0.999 16 S CB -0.686 62.552 63.200 0.062 0.000 0.844 16 S HN 0.463 nan 8.310 nan 0.000 0.459 17 Y N 2.218 122.556 120.300 0.063 0.000 2.184 17 Y HA 0.005 4.556 4.550 0.002 0.000 0.290 17 Y C 2.219 178.197 175.900 0.131 0.000 1.129 17 Y CA 1.286 59.479 58.100 0.155 0.000 1.144 17 Y CB -0.295 38.285 38.460 0.199 0.000 0.995 17 Y HN 0.117 nan 8.280 nan 0.000 0.513 18 I N 0.822 121.519 120.570 0.211 0.000 2.087 18 I HA -0.371 3.800 4.170 0.002 0.000 0.240 18 I C 2.377 178.495 176.117 0.002 0.000 1.054 18 I CA 1.874 63.236 61.300 0.102 0.000 1.311 18 I CB -1.364 36.580 38.000 -0.092 0.000 1.024 18 I HN 0.332 nan 8.210 nan 0.000 0.402 19 R N 0.287 120.758 120.500 -0.048 0.000 2.081 19 R HA -0.202 4.139 4.340 0.002 0.000 0.235 19 R C 2.208 178.439 176.300 -0.115 0.000 1.131 19 R CA 1.514 57.577 56.100 -0.063 0.000 0.960 19 R CB -0.417 29.846 30.300 -0.063 0.000 0.856 19 R HN 0.484 nan 8.270 nan 0.000 0.436 20 E N 0.470 120.552 120.200 -0.196 0.000 2.058 20 E HA -0.203 4.148 4.350 0.002 0.000 0.194 20 E C 1.081 177.388 176.600 -0.489 0.000 0.997 20 E CA 1.218 57.400 56.400 -0.364 0.000 0.801 20 E CB 0.081 29.477 29.700 -0.507 0.000 0.746 20 E HN 0.474 nan 8.360 nan 0.000 0.450 21 H N 0.115 119.025 119.070 -0.266 0.000 2.538 21 H HA 0.220 4.777 4.556 0.002 0.000 0.286 21 H C -0.071 175.201 175.328 -0.094 0.000 1.035 21 H CA 0.258 56.173 56.048 -0.222 0.000 1.169 21 H CB 0.056 29.586 29.762 -0.388 0.000 1.417 21 H HN 0.148 nan 8.280 nan 0.000 0.567 22 R N 0.662 121.158 120.500 -0.005 0.000 3.188 22 R HA -0.154 4.187 4.340 0.002 0.000 0.247 22 R C -0.675 175.682 176.300 0.095 0.000 0.918 22 R CA 0.240 56.367 56.100 0.045 0.000 0.629 22 R CB -2.120 28.208 30.300 0.047 0.000 1.087 22 R HN 0.307 nan 8.270 nan 0.000 0.462 23 I N 1.200 121.838 120.570 0.113 0.000 2.304 23 I HA 0.252 4.423 4.170 0.002 0.000 0.291 23 I C 1.151 177.384 176.117 0.194 0.000 1.018 23 I CA -0.407 60.986 61.300 0.156 0.000 1.260 23 I CB 1.431 39.553 38.000 0.203 0.000 1.390 23 I HN 0.320 nan 8.210 nan 0.000 0.475 24 A N 6.877 129.807 122.820 0.183 0.000 2.546 24 A HA 0.129 4.450 4.320 0.002 0.000 0.243 24 A C -0.718 177.011 177.584 0.241 0.000 1.063 24 A CA 0.481 52.647 52.037 0.215 0.000 0.757 24 A CB -0.130 18.993 19.000 0.204 0.000 0.991 24 A HN 0.565 nan 8.150 nan 0.000 0.503 25 F N 2.965 122.936 119.950 0.036 0.000 2.449 25 F HA 0.526 5.054 4.527 0.002 0.000 0.342 25 F C -0.636 175.142 175.800 -0.037 0.000 1.127 25 F CA -1.271 56.738 58.000 0.015 0.000 0.975 25 F CB 1.733 40.752 39.000 0.032 0.000 1.146 25 F HN 0.431 nan 8.300 nan 0.000 0.444 26 L N 9.417 130.285 121.223 -0.591 0.000 2.283 26 L HA 0.608 4.949 4.340 0.002 0.000 0.281 26 L C -2.683 173.769 176.870 -0.696 0.000 1.033 26 L CA -2.416 52.120 54.840 -0.507 0.000 0.848 26 L CB 0.624 42.432 42.059 -0.418 0.000 1.226 26 L HN 0.328 nan 8.230 nan 0.000 0.429 27 P HA 0.218 nan 4.420 nan 0.000 0.276 27 P C -0.636 176.560 177.300 -0.174 0.000 1.230 27 P CA -0.149 62.755 63.100 -0.327 0.000 0.776 27 P CB 0.728 32.416 31.700 -0.021 0.000 0.888 28 L N 2.468 123.606 121.223 -0.142 0.000 2.439 28 L HA 0.304 4.645 4.340 0.002 0.000 0.261 28 L C 0.290 177.167 176.870 0.012 0.000 1.153 28 L CA -0.856 53.943 54.840 -0.069 0.000 0.808 28 L CB 0.594 42.585 42.059 -0.113 0.000 1.126 28 L HN 0.086 nan 8.230 nan 0.000 0.460 29 V N 2.507 122.458 119.914 0.061 0.000 2.509 29 V HA 0.308 4.429 4.120 0.002 0.000 0.284 29 V C 0.079 176.282 176.094 0.181 0.000 1.047 29 V CA -0.488 61.887 62.300 0.126 0.000 0.952 29 V CB 1.757 33.661 31.823 0.134 0.000 0.988 29 V HN 0.396 nan 8.190 nan 0.000 0.469 30 V N 5.178 125.235 119.914 0.237 0.000 2.555 30 V HA 0.693 4.814 4.120 0.002 0.000 0.302 30 V C -0.571 175.792 176.094 0.448 0.000 1.038 30 V CA -0.539 61.926 62.300 0.276 0.000 0.887 30 V CB 1.652 33.636 31.823 0.269 0.000 0.991 30 V HN 1.209 nan 8.190 nan 0.000 0.434 31 H N 1.631 120.951 119.070 0.417 0.000 3.042 31 H HA 0.803 5.360 4.556 0.002 0.000 0.346 31 H C -1.479 174.191 175.328 0.571 0.000 1.294 31 H CA -1.444 54.835 56.048 0.385 0.000 1.141 31 H CB 1.328 31.173 29.762 0.138 0.000 1.872 31 H HN 0.885 nan 8.280 nan 0.000 0.541 32 W N 0.850 122.322 121.300 0.288 0.000 3.546 32 W HA 0.408 5.069 4.660 0.001 0.000 0.291 32 W C -1.593 175.055 176.519 0.215 0.000 1.199 32 W CA -0.839 56.644 57.345 0.231 0.000 1.159 32 W CB 0.172 29.722 29.460 0.150 0.000 1.333 32 W HN 0.900 nan 8.180 nan 0.000 0.570 33 N N 2.126 120.982 118.700 0.259 0.000 2.740 33 N HA -0.015 4.726 4.740 0.002 0.000 0.248 33 N C 1.128 176.623 175.510 -0.025 0.000 1.062 33 N CA 3.302 56.416 53.050 0.107 0.000 0.704 33 N CB -1.221 37.343 38.487 0.128 0.000 0.968 33 N HN 2.067 nan 8.380 nan 0.000 0.547 34 G N -1.943 106.853 108.800 -0.006 0.000 2.179 34 G HA2 -0.357 3.604 3.960 0.002 0.000 0.260 34 G HA3 -0.357 3.604 3.960 0.002 0.000 0.260 34 G C -0.100 174.701 174.900 -0.165 0.000 0.977 34 G CA 0.681 45.737 45.100 -0.073 0.000 0.641 34 G HN 0.682 nan 8.290 nan 0.000 0.533 35 Q N 0.741 120.387 119.800 -0.257 0.000 2.333 35 Q HA 0.620 4.961 4.340 0.002 0.000 0.267 35 Q C -1.225 174.464 176.000 -0.519 0.000 1.012 35 Q CA -0.629 54.894 55.803 -0.467 0.000 0.824 35 Q CB 1.309 29.650 28.738 -0.661 0.000 1.290 35 Q HN 0.183 nan 8.270 nan 0.000 0.449 36 D N 2.337 122.439 120.400 -0.497 0.000 2.163 36 D HA 0.436 5.077 4.640 0.002 0.000 0.248 36 D C -1.148 174.858 176.300 -0.490 0.000 1.035 36 D CA 0.201 54.028 54.000 -0.289 0.000 0.872 36 D CB 0.679 41.391 40.800 -0.147 0.000 1.183 36 D HN 0.406 nan 8.370 nan 0.000 0.445 37 Y N -0.041 120.294 120.300 0.058 0.000 2.609 37 Y HA 0.434 4.985 4.550 0.002 0.000 0.342 37 Y C 0.071 176.009 175.900 0.064 0.000 1.058 37 Y CA -1.043 57.084 58.100 0.046 0.000 1.055 37 Y CB 1.668 40.166 38.460 0.065 0.000 1.292 37 Y HN -0.074 nan 8.280 nan 0.000 0.476 38 K N 1.396 121.933 120.400 0.230 0.000 2.339 38 K HA 0.168 4.489 4.320 0.002 0.000 0.264 38 K C -1.359 175.335 176.600 0.156 0.000 0.986 38 K CA -0.859 55.519 56.287 0.152 0.000 0.866 38 K CB 1.155 33.724 32.500 0.114 0.000 1.103 38 K HN 0.561 nan 8.250 nan 0.000 0.441 39 D N 1.707 122.184 120.400 0.129 0.000 2.581 39 D HA -0.052 4.589 4.640 0.002 0.000 0.238 39 D C 1.163 177.581 176.300 0.197 0.000 1.145 39 D CA 2.014 56.083 54.000 0.115 0.000 0.866 39 D CB 0.419 41.252 40.800 0.056 0.000 1.151 39 D HN 0.810 nan 8.370 nan 0.000 0.500 40 G N 3.227 112.111 108.800 0.140 0.000 2.184 40 G HA2 -0.249 3.712 3.960 0.002 0.000 0.264 40 G HA3 -0.249 3.712 3.960 0.002 0.000 0.264 40 G C 0.893 175.846 174.900 0.090 0.000 0.975 40 G CA 0.468 45.642 45.100 0.123 0.000 0.642 40 G HN 0.502 nan 8.290 nan 0.000 0.536 41 I N -0.059 120.585 120.570 0.122 0.000 3.739 41 I HA 0.176 4.347 4.170 0.002 0.000 0.272 41 I C 2.237 178.400 176.117 0.078 0.000 1.167 41 I CA 2.161 63.518 61.300 0.095 0.000 1.386 41 I CB -0.759 37.322 38.000 0.136 0.000 1.490 41 I HN 0.396 nan 8.210 nan 0.000 0.452 42 T N -1.509 113.108 114.554 0.106 0.000 3.084 42 T HA 0.478 4.829 4.350 0.002 0.000 0.270 42 T C 0.249 175.005 174.700 0.093 0.000 1.008 42 T CA -0.079 62.093 62.100 0.119 0.000 0.900 42 T CB 0.333 69.305 68.868 0.174 0.000 1.084 42 T HN 0.104 nan 8.240 nan 0.000 0.538 43 I N 0.261 120.852 120.570 0.035 0.000 2.752 43 I HA 0.532 4.703 4.170 0.002 0.000 0.295 43 I C -1.830 174.257 176.117 -0.051 0.000 1.219 43 I CA -0.723 60.530 61.300 -0.078 0.000 1.030 43 I CB 2.324 40.239 38.000 -0.143 0.000 1.259 43 I HN -0.021 nan 8.210 nan 0.000 0.423 44 E N 7.064 127.216 120.200 -0.081 0.000 2.227 44 E HA 0.458 4.809 4.350 0.002 0.000 0.268 44 E C -2.397 174.131 176.600 -0.120 0.000 0.907 44 E CA -2.095 54.267 56.400 -0.063 0.000 0.786 44 E CB 2.672 32.353 29.700 -0.032 0.000 1.191 44 E HN 0.319 nan 8.360 nan 0.000 0.411 45 P HA -0.192 nan 4.420 nan 0.000 0.216 45 P C 0.678 177.792 177.300 -0.309 0.000 1.154 45 P CA 1.838 64.760 63.100 -0.297 0.000 0.865 45 P CB 0.249 31.929 31.700 -0.033 0.000 0.789 46 K N -0.592 119.803 120.400 -0.008 0.000 2.147 46 K HA -0.179 4.142 4.320 0.002 0.000 0.205 46 K C 2.212 178.796 176.600 -0.028 0.000 1.049 46 K CA 1.318 57.653 56.287 0.079 0.000 0.936 46 K CB -0.325 32.219 32.500 0.073 0.000 0.722 46 K HN 0.326 nan 8.250 nan 0.000 0.446 47 Q N 0.175 119.920 119.800 -0.091 0.000 2.167 47 Q HA -0.092 4.249 4.340 0.002 0.000 0.202 47 Q C 2.117 178.010 176.000 -0.178 0.000 0.970 47 Q CA 0.964 56.714 55.803 -0.089 0.000 0.855 47 Q CB 0.110 28.795 28.738 -0.088 0.000 0.911 47 Q HN 0.100 nan 8.270 nan 0.000 0.438 48 V N -0.212 119.504 119.914 -0.330 0.000 2.302 48 V HA -0.226 3.895 4.120 0.002 0.000 0.243 48 V C 1.721 177.543 176.094 -0.453 0.000 1.036 48 V CA 1.556 63.544 62.300 -0.520 0.000 1.020 48 V CB -0.599 30.862 31.823 -0.603 0.000 0.657 48 V HN 0.294 nan 8.190 nan 0.000 0.453 49 Y N 0.756 120.941 120.300 -0.191 0.000 2.207 49 Y HA -0.241 4.310 4.550 0.002 0.000 0.287 49 Y C 2.382 178.192 175.900 -0.150 0.000 1.156 49 Y CA 1.594 59.589 58.100 -0.175 0.000 1.182 49 Y CB -0.889 37.502 38.460 -0.116 0.000 0.979 49 Y HN 0.383 nan 8.280 nan 0.000 0.521 50 D N -0.380 120.023 120.400 0.006 0.000 2.117 50 D HA -0.154 4.487 4.640 0.002 0.000 0.197 50 D C 2.243 178.497 176.300 -0.076 0.000 0.987 50 D CA 1.361 55.353 54.000 -0.014 0.000 0.829 50 D CB -0.232 40.563 40.800 -0.007 0.000 0.961 50 D HN 0.211 nan 8.370 nan 0.000 0.460 51 A N 0.142 122.846 122.820 -0.194 0.000 1.858 51 A HA -0.162 4.159 4.320 0.002 0.000 0.216 51 A C 2.361 179.815 177.584 -0.216 0.000 1.190 51 A CA 1.803 53.642 52.037 -0.331 0.000 0.617 51 A CB -0.692 17.877 19.000 -0.719 0.000 0.827 51 A HN 0.314 nan 8.150 nan 0.000 0.443 52 M N -1.516 117.945 119.600 -0.231 0.000 2.108 52 M HA -0.147 4.334 4.480 0.002 0.000 0.261 52 M C 2.325 178.635 176.300 0.016 0.000 1.066 52 M CA 1.714 56.952 55.300 -0.104 0.000 1.107 52 M CB -0.320 32.183 32.600 -0.161 0.000 1.356 52 M HN 0.341 nan 8.290 nan 0.000 0.406 53 R N 0.414 120.918 120.500 0.007 0.000 2.241 53 R HA -0.108 4.233 4.340 0.002 0.000 0.224 53 R C 0.991 177.332 176.300 0.069 0.000 1.101 53 R CA 0.986 57.115 56.100 0.047 0.000 0.995 53 R CB 0.096 30.418 30.300 0.035 0.000 0.870 53 R HN 0.501 nan 8.270 nan 0.000 0.463 54 Q N -1.099 118.754 119.800 0.088 0.000 2.201 54 Q HA 0.171 4.512 4.340 0.002 0.000 0.236 54 Q C 0.148 176.291 176.000 0.239 0.000 0.857 54 Q CA 0.323 56.217 55.803 0.152 0.000 1.025 54 Q CB 1.535 30.363 28.738 0.150 0.000 1.124 54 Q HN 0.469 nan 8.270 nan 0.000 0.473 55 G N 1.220 110.116 108.800 0.159 0.000 2.147 55 G HA2 -0.252 3.709 3.960 0.002 0.000 0.244 55 G HA3 -0.252 3.709 3.960 0.002 0.000 0.244 55 G C -0.362 174.566 174.900 0.046 0.000 1.005 55 G CA 0.101 45.259 45.100 0.097 0.000 0.713 55 G HN 0.451 nan 8.290 nan 0.000 0.515 56 H N -0.335 118.718 119.070 -0.029 0.000 2.479 56 H HA 0.651 5.209 4.556 0.002 0.000 0.335 56 H C 0.189 175.437 175.328 -0.134 0.000 1.142 56 H CA 0.193 56.196 56.048 -0.076 0.000 1.234 56 H CB 1.505 31.152 29.762 -0.192 0.000 1.503 56 H HN 0.056 nan 8.280 nan 0.000 0.510 57 T N 3.173 117.723 114.554 -0.006 0.000 2.929 57 T HA 0.236 4.587 4.350 0.002 0.000 0.331 57 T C -0.255 174.377 174.700 -0.113 0.000 1.120 57 T CA -0.602 61.471 62.100 -0.044 0.000 0.973 57 T CB -0.231 68.637 68.868 0.001 0.000 1.036 57 T HN 0.222 nan 8.240 nan 0.000 0.502 58 V N 5.135 124.878 119.914 -0.285 0.000 2.572 58 V HA 0.239 4.360 4.120 0.002 0.000 0.291 58 V C 0.562 176.522 176.094 -0.224 0.000 1.039 58 V CA -0.074 62.012 62.300 -0.358 0.000 1.055 58 V CB 0.466 31.944 31.823 -0.574 0.000 0.969 58 V HN 0.690 nan 8.190 nan 0.000 0.482 59 K N 2.559 122.834 120.400 -0.209 0.000 2.258 59 K HA 0.791 5.112 4.320 0.002 0.000 0.236 59 K C -0.190 176.247 176.600 -0.271 0.000 1.008 59 K CA -0.727 55.380 56.287 -0.299 0.000 0.869 59 K CB 2.101 34.350 32.500 -0.418 0.000 1.171 59 K HN 0.811 nan 8.250 nan 0.000 0.447 60 T N -2.444 112.077 114.554 -0.055 0.000 2.901 60 T HA 0.847 5.198 4.350 0.002 0.000 0.293 60 T C -0.974 173.854 174.700 0.214 0.000 1.084 60 T CA -0.956 61.216 62.100 0.120 0.000 1.008 60 T CB 1.930 70.947 68.868 0.249 0.000 1.170 60 T HN 0.670 nan 8.240 nan 0.000 0.509 61 A N 0.746 123.701 122.820 0.226 0.000 2.594 61 A HA 0.727 5.048 4.320 0.002 0.000 0.291 61 A C -0.907 176.758 177.584 0.136 0.000 1.105 61 A CA -1.086 51.074 52.037 0.205 0.000 0.694 61 A CB 1.303 20.444 19.000 0.235 0.000 1.291 61 A HN 0.872 nan 8.150 nan 0.000 0.410 62 Q N 1.047 120.915 119.800 0.112 0.000 2.312 62 Q HA 0.412 4.753 4.340 0.002 0.000 0.236 62 Q C -2.129 173.904 176.000 0.056 0.000 0.965 62 Q CA -1.606 54.249 55.803 0.088 0.000 0.894 62 Q CB 0.564 29.356 28.738 0.091 0.000 1.225 62 Q HN 0.546 nan 8.270 nan 0.000 0.478 63 P HA -0.030 nan 4.420 nan 0.000 0.274 63 P C -0.665 176.636 177.300 0.001 0.000 1.246 63 P CA -0.242 62.856 63.100 -0.004 0.000 0.795 63 P CB 0.744 32.413 31.700 -0.052 0.000 1.006 64 S N 0.813 116.505 115.700 -0.014 0.000 2.585 64 S HA 0.193 4.664 4.470 0.002 0.000 0.273 64 S C -1.730 172.861 174.600 -0.014 0.000 1.339 64 S CA -0.799 57.395 58.200 -0.009 0.000 1.028 64 S CB 0.090 63.280 63.200 -0.017 0.000 0.906 64 S HN 0.220 nan 8.310 nan 0.000 0.528 65 P HA -0.066 nan 4.420 nan 0.000 0.218 65 P C 1.562 178.859 177.300 -0.005 0.000 1.148 65 P CA 0.417 63.526 63.100 0.015 0.000 0.822 65 P CB -0.001 31.715 31.700 0.027 0.000 0.784 66 L N -0.199 121.015 121.223 -0.015 0.000 2.027 66 L HA -0.084 4.257 4.340 0.002 0.000 0.206 66 L C 2.220 179.054 176.870 -0.060 0.000 1.074 66 L CA 2.057 56.882 54.840 -0.026 0.000 0.745 66 L CB -1.549 40.496 42.059 -0.023 0.000 0.898 66 L HN -0.120 nan 8.230 nan 0.000 0.433 67 A N -0.546 122.230 122.820 -0.073 0.000 1.883 67 A HA -0.268 4.053 4.320 0.002 0.000 0.217 67 A C 2.293 179.758 177.584 -0.199 0.000 1.186 67 A CA 2.352 54.322 52.037 -0.112 0.000 0.624 67 A CB -0.613 18.329 19.000 -0.096 0.000 0.822 67 A HN 0.551 nan 8.150 nan 0.000 0.444 68 M N -1.091 118.384 119.600 -0.209 0.000 2.065 68 M HA -0.194 4.287 4.480 0.002 0.000 0.259 68 M C 2.343 178.356 176.300 -0.478 0.000 1.069 68 M CA 2.242 57.302 55.300 -0.400 0.000 1.110 68 M CB -0.365 32.143 32.600 -0.153 0.000 1.328 68 M HN 0.435 nan 8.290 nan 0.000 0.405 69 K N 0.513 120.829 120.400 -0.140 0.000 2.103 69 K HA -0.182 4.139 4.320 0.002 0.000 0.207 69 K C 1.655 178.211 176.600 -0.073 0.000 1.048 69 K CA 1.521 57.803 56.287 -0.007 0.000 0.930 69 K CB 0.036 32.568 32.500 0.053 0.000 0.716 69 K HN 0.388 nan 8.250 nan 0.000 0.444 70 E N 0.345 120.472 120.200 -0.121 0.000 2.110 70 E HA -0.211 4.140 4.350 0.002 0.000 0.193 70 E C 1.945 178.454 176.600 -0.152 0.000 0.988 70 E CA 0.942 57.274 56.400 -0.113 0.000 0.804 70 E CB -0.084 29.555 29.700 -0.102 0.000 0.745 70 E HN 0.191 nan 8.360 nan 0.000 0.458 71 L N 0.197 121.265 121.223 -0.259 0.000 2.093 71 L HA -0.107 4.234 4.340 0.002 0.000 0.208 71 L C 1.754 178.590 176.870 -0.058 0.000 1.085 71 L CA 1.631 56.318 54.840 -0.254 0.000 0.755 71 L CB -0.219 41.558 42.059 -0.469 0.000 0.904 71 L HN -0.021 nan 8.230 nan 0.000 0.435 72 F N -1.824 118.181 119.950 0.092 0.000 2.270 72 F HA 0.014 4.542 4.527 0.002 0.000 0.295 72 F C 2.147 177.925 175.800 -0.036 0.000 1.087 72 F CA 0.140 58.254 58.000 0.190 0.000 1.365 72 F CB -1.232 37.891 39.000 0.206 0.000 1.056 72 F HN -0.007 nan 8.300 nan 0.000 0.506 73 L N 1.434 122.669 121.223 0.020 0.000 2.010 73 L HA -0.192 4.149 4.340 0.002 0.000 0.219 73 L C -0.540 176.123 176.870 -0.346 0.000 1.077 73 L CA 2.512 57.229 54.840 -0.206 0.000 0.773 73 L CB -2.121 39.868 42.059 -0.116 0.000 0.892 73 L HN -0.028 nan 8.230 nan 0.000 0.436 74 P HA -0.211 nan 4.420 nan 0.000 0.216 74 P C 1.302 178.340 177.300 -0.436 0.000 1.153 74 P CA 1.725 64.580 63.100 -0.409 0.000 0.858 74 P CB -0.194 31.192 31.700 -0.523 0.000 0.789 75 Y N -0.548 119.665 120.300 -0.145 0.000 2.242 75 Y HA -0.042 4.509 4.550 0.002 0.000 0.291 75 Y C 2.579 178.278 175.900 -0.334 0.000 1.137 75 Y CA 0.936 58.983 58.100 -0.089 0.000 1.181 75 Y CB -1.610 36.938 38.460 0.146 0.000 0.989 75 Y HN -0.097 nan 8.280 nan 0.000 0.527 76 A N 0.411 122.772 122.820 -0.766 0.000 1.902 76 A HA -0.203 4.118 4.320 0.002 0.000 0.217 76 A C 2.180 179.277 177.584 -0.812 0.000 1.181 76 A CA 1.788 52.999 52.037 -1.377 0.000 0.623 76 A CB -0.476 17.483 19.000 -1.734 0.000 0.818 76 A HN 0.412 nan 8.150 nan 0.000 0.443 77 K N -0.036 119.946 120.400 -0.696 0.000 2.025 77 K HA -0.152 4.169 4.320 0.002 0.000 0.207 77 K C 1.818 178.315 176.600 -0.173 0.000 1.049 77 K CA 1.533 57.581 56.287 -0.398 0.000 0.933 77 K CB -0.210 32.115 32.500 -0.291 0.000 0.714 77 K HN 0.831 nan 8.250 nan 0.000 0.438 78 E N 0.978 121.093 120.200 -0.140 0.000 2.511 78 E HA -0.118 4.233 4.350 0.002 0.000 0.196 78 E C -0.105 176.498 176.600 0.005 0.000 1.066 78 E CA 0.257 56.629 56.400 -0.046 0.000 0.871 78 E CB -0.365 29.319 29.700 -0.028 0.000 0.863 78 E HN 0.151 nan 8.360 nan 0.000 0.520 79 N N 1.446 120.141 118.700 -0.009 0.000 2.714 79 N HA -0.238 4.503 4.740 0.002 0.000 0.253 79 N C -1.030 174.567 175.510 0.145 0.000 1.024 79 N CA 0.668 53.771 53.050 0.088 0.000 0.726 79 N CB -0.894 37.636 38.487 0.072 0.000 0.908 79 N HN 0.405 nan 8.380 nan 0.000 0.542 80 R N 0.901 121.530 120.500 0.215 0.000 2.312 80 R HA 0.418 4.759 4.340 0.002 0.000 0.311 80 R C -2.293 174.129 176.300 0.203 0.000 1.004 80 R CA -1.832 54.390 56.100 0.203 0.000 0.902 80 R CB 0.897 31.360 30.300 0.270 0.000 1.073 80 R HN 0.140 nan 8.270 nan 0.000 0.457 81 P HA 0.043 nan 4.420 nan 0.000 0.267 81 P C -0.802 176.540 177.300 0.069 0.000 1.205 81 P CA -0.196 62.865 63.100 -0.065 0.000 0.765 81 P CB 0.702 32.261 31.700 -0.235 0.000 0.828 82 C N 4.066 123.394 119.300 0.046 0.000 2.634 82 C HA 0.643 5.104 4.460 0.002 0.000 0.313 82 C C -0.190 174.832 174.990 0.053 0.000 1.198 82 C CA -0.431 58.595 59.018 0.014 0.000 1.605 82 C CB 1.400 29.093 27.740 -0.078 0.000 2.196 82 C HN 0.539 nan 8.230 nan 0.000 0.486 83 L N 3.155 124.385 121.223 0.011 0.000 2.404 83 L HA 0.527 4.868 4.340 0.002 0.000 0.272 83 L C -1.333 175.589 176.870 0.087 0.000 0.980 83 L CA -0.277 54.553 54.840 -0.017 0.000 0.836 83 L CB 0.795 42.796 42.059 -0.097 0.000 1.238 83 L HN 0.716 nan 8.230 nan 0.000 0.408 84 Y N 6.395 126.669 120.300 -0.044 0.000 2.369 84 Y HA 0.582 5.133 4.550 0.002 0.000 0.337 84 Y C -0.793 175.133 175.900 0.044 0.000 0.961 84 Y CA -1.756 56.364 58.100 0.033 0.000 1.186 84 Y CB 0.830 39.335 38.460 0.075 0.000 1.139 84 Y HN 0.558 nan 8.280 nan 0.000 0.494 85 I N 6.991 127.595 120.570 0.058 0.000 2.281 85 I HA 0.410 4.581 4.170 0.002 0.000 0.293 85 I C 0.342 176.315 176.117 -0.240 0.000 1.085 85 I CA -0.241 60.986 61.300 -0.122 0.000 1.257 85 I CB 0.256 38.247 38.000 -0.014 0.000 1.430 85 I HN 0.767 nan 8.210 nan 0.000 0.489 86 A N 6.313 128.809 122.820 -0.540 0.000 2.302 86 A HA 0.446 4.767 4.320 0.002 0.000 0.285 86 A C -0.333 177.238 177.584 -0.023 0.000 1.105 86 A CA -0.415 51.387 52.037 -0.391 0.000 0.816 86 A CB 0.402 19.108 19.000 -0.491 0.000 1.067 86 A HN 0.532 nan 8.150 nan 0.000 0.489 87 F N 2.236 122.157 119.950 -0.048 0.000 2.595 87 F HA 0.210 4.738 4.527 0.002 0.000 0.359 87 F C 1.270 177.022 175.800 -0.080 0.000 1.147 87 F CA 0.607 58.582 58.000 -0.042 0.000 1.341 87 F CB 0.507 39.507 39.000 -0.001 0.000 1.104 87 F HN 0.576 nan 8.300 nan 0.000 0.603 88 S N 3.020 118.362 115.700 -0.596 0.000 2.702 88 S HA -0.050 4.421 4.470 0.002 0.000 0.314 88 S C 1.358 175.700 174.600 -0.430 0.000 1.244 88 S CA 0.200 58.068 58.200 -0.554 0.000 1.058 88 S CB 0.052 62.861 63.200 -0.653 0.000 0.783 88 S HN 0.876 nan 8.310 nan 0.000 0.503 89 S N 4.354 119.870 115.700 -0.306 0.000 2.474 89 S HA -0.031 4.440 4.470 0.002 0.000 0.235 89 S C 1.295 175.817 174.600 -0.129 0.000 0.997 89 S CA 0.698 58.811 58.200 -0.145 0.000 0.949 89 S CB -0.198 62.900 63.200 -0.169 0.000 0.766 89 S HN 0.825 nan 8.310 nan 0.000 0.517 90 K N 0.476 120.751 120.400 -0.208 0.000 2.400 90 K HA 0.320 4.641 4.320 0.002 0.000 0.194 90 K C 1.247 177.741 176.600 -0.177 0.000 1.033 90 K CA 0.329 56.519 56.287 -0.162 0.000 1.021 90 K CB -0.047 32.350 32.500 -0.171 0.000 0.808 90 K HN 0.403 nan 8.250 nan 0.000 0.505 91 L N -0.634 120.417 121.223 -0.288 0.000 2.638 91 L HA 0.165 4.506 4.340 0.002 0.000 0.232 91 L C 0.534 177.352 176.870 -0.087 0.000 1.099 91 L CA -0.175 54.500 54.840 -0.276 0.000 0.883 91 L CB 0.903 42.588 42.059 -0.622 0.000 1.136 91 L HN -0.084 nan 8.230 nan 0.000 0.492 92 S N -1.408 114.268 115.700 -0.040 0.000 2.552 92 S HA 0.476 4.947 4.470 0.002 0.000 0.272 92 S C 0.323 174.989 174.600 0.109 0.000 1.150 92 S CA -0.058 58.211 58.200 0.115 0.000 0.849 92 S CB 1.583 64.972 63.200 0.315 0.000 1.113 92 S HN 0.109 nan 8.310 nan 0.000 0.458 93 G N 1.331 110.202 108.800 0.119 0.000 2.985 93 G HA2 0.100 4.062 3.960 0.002 0.000 0.209 93 G HA3 0.100 4.062 3.960 0.002 0.000 0.209 93 G C 0.996 175.979 174.900 0.138 0.000 1.165 93 G CA 0.827 45.996 45.100 0.115 0.000 0.776 93 G HN 0.734 nan 8.290 nan 0.000 0.541 94 T N 0.372 115.030 114.554 0.175 0.000 2.653 94 T HA -0.295 4.056 4.350 0.002 0.000 0.268 94 T C 1.877 176.708 174.700 0.219 0.000 1.035 94 T CA 1.659 63.878 62.100 0.197 0.000 1.154 94 T CB -0.356 68.659 68.868 0.245 0.000 0.862 94 T HN 0.445 nan 8.240 nan 0.000 0.441 95 Y N 1.844 122.211 120.300 0.113 0.000 2.097 95 Y HA -0.248 4.303 4.550 0.002 0.000 0.282 95 Y C 2.716 178.658 175.900 0.071 0.000 1.152 95 Y CA 1.946 60.085 58.100 0.064 0.000 1.136 95 Y CB -0.680 37.766 38.460 -0.023 0.000 0.975 95 Y HN 0.063 nan 8.280 nan 0.000 0.498 96 Q N -0.001 119.731 119.800 -0.113 0.000 2.084 96 Q HA -0.141 4.201 4.340 0.002 0.000 0.202 96 Q C 2.256 178.176 176.000 -0.133 0.000 0.978 96 Q CA 2.682 58.362 55.803 -0.205 0.000 0.844 96 Q CB -0.754 27.988 28.738 0.006 0.000 0.898 96 Q HN 0.562 nan 8.270 nan 0.000 0.426 97 T N 0.141 114.684 114.554 -0.018 0.000 2.684 97 T HA -0.193 4.159 4.350 0.002 0.000 0.267 97 T C 1.686 176.410 174.700 0.040 0.000 1.036 97 T CA 1.497 63.612 62.100 0.024 0.000 1.148 97 T CB -0.584 68.322 68.868 0.063 0.000 0.863 97 T HN 0.460 nan 8.240 nan 0.000 0.436 98 A N 1.470 124.333 122.820 0.071 0.000 1.972 98 A HA -0.050 4.271 4.320 0.002 0.000 0.219 98 A C 2.287 179.897 177.584 0.043 0.000 1.169 98 A CA 1.254 53.401 52.037 0.183 0.000 0.635 98 A CB -0.534 18.707 19.000 0.401 0.000 0.810 98 A HN 0.303 nan 8.150 nan 0.000 0.446 99 M N -0.509 118.990 119.600 -0.168 0.000 2.175 99 M HA -0.072 4.409 4.480 0.002 0.000 0.264 99 M C 2.471 178.730 176.300 -0.068 0.000 1.063 99 M CA 1.418 56.602 55.300 -0.193 0.000 1.119 99 M CB -1.432 30.950 32.600 -0.363 0.000 1.377 99 M HN 0.497 nan 8.290 nan 0.000 0.415 100 A N -0.166 122.630 122.820 -0.039 0.000 1.873 100 A HA -0.083 4.238 4.320 0.002 0.000 0.215 100 A C 2.369 179.983 177.584 0.050 0.000 1.186 100 A CA 1.668 53.708 52.037 0.006 0.000 0.616 100 A CB -0.981 18.026 19.000 0.012 0.000 0.823 100 A HN 0.277 nan 8.150 nan 0.000 0.442 101 V N 0.116 120.085 119.914 0.091 0.000 2.469 101 V HA -0.266 3.855 4.120 0.002 0.000 0.251 101 V C 2.628 178.822 176.094 0.167 0.000 1.064 101 V CA 2.292 64.686 62.300 0.156 0.000 1.066 101 V CB -0.862 31.113 31.823 0.253 0.000 0.667 101 V HN 0.638 nan 8.190 nan 0.000 0.461 102 R N -0.155 120.409 120.500 0.106 0.000 2.081 102 R HA -0.149 4.192 4.340 0.002 0.000 0.235 102 R C 2.571 178.922 176.300 0.085 0.000 1.131 102 R CA 1.832 57.971 56.100 0.064 0.000 0.960 102 R CB -0.283 29.994 30.300 -0.038 0.000 0.856 102 R HN 0.487 nan 8.270 nan 0.000 0.436 103 S N 0.511 116.244 115.700 0.055 0.000 2.353 103 S HA -0.201 4.270 4.470 0.002 0.000 0.222 103 S C 1.668 176.313 174.600 0.076 0.000 1.035 103 S CA 1.546 59.778 58.200 0.052 0.000 1.025 103 S CB -0.258 62.959 63.200 0.029 0.000 0.902 103 S HN 0.444 nan 8.310 nan 0.000 0.440 104 E N 0.770 121.019 120.200 0.081 0.000 2.049 104 E HA -0.194 4.157 4.350 0.002 0.000 0.198 104 E C 2.013 178.684 176.600 0.117 0.000 1.007 104 E CA 1.268 57.719 56.400 0.084 0.000 0.809 104 E CB -0.223 29.529 29.700 0.086 0.000 0.749 104 E HN 0.405 nan 8.360 nan 0.000 0.450 105 L N 0.491 121.821 121.223 0.178 0.000 2.083 105 L HA -0.204 4.137 4.340 0.002 0.000 0.209 105 L C 2.575 179.617 176.870 0.287 0.000 1.083 105 L CA 0.723 55.723 54.840 0.266 0.000 0.752 105 L CB -0.271 41.983 42.059 0.325 0.000 0.899 105 L HN 0.295 nan 8.230 nan 0.000 0.433 106 L N -0.517 120.842 121.223 0.225 0.000 2.141 106 L HA -0.233 4.108 4.340 0.002 0.000 0.209 106 L C 2.155 179.096 176.870 0.119 0.000 1.094 106 L CA 1.127 56.083 54.840 0.193 0.000 0.763 106 L CB -0.396 41.734 42.059 0.119 0.000 0.908 106 L HN 0.293 nan 8.230 nan 0.000 0.437 107 D N 0.049 120.495 120.400 0.078 0.000 2.117 107 D HA -0.195 4.446 4.640 0.002 0.000 0.197 107 D C 2.020 178.307 176.300 -0.022 0.000 0.987 107 D CA 1.360 55.376 54.000 0.027 0.000 0.829 107 D CB 0.258 41.069 40.800 0.018 0.000 0.961 107 D HN 0.328 nan 8.370 nan 0.000 0.460 108 E N -1.584 118.586 120.200 -0.049 0.000 2.086 108 E HA -0.057 4.294 4.350 0.002 0.000 0.190 108 E C 0.131 176.478 176.600 -0.422 0.000 0.975 108 E CA 0.509 56.750 56.400 -0.265 0.000 0.813 108 E CB 0.135 29.632 29.700 -0.338 0.000 0.768 108 E HN 0.348 nan 8.360 nan 0.000 0.457 109 Y N 1.368 121.690 120.300 0.037 0.000 2.836 109 Y HA 0.252 4.803 4.550 0.002 0.000 0.359 109 Y C -2.217 173.749 175.900 0.110 0.000 1.060 109 Y CA -2.955 55.172 58.100 0.045 0.000 1.161 109 Y CB 0.419 38.868 38.460 -0.019 0.000 1.225 109 Y HN 0.013 nan 8.280 nan 0.000 0.621 110 P HA 0.009 nan 4.420 nan 0.000 0.271 110 P C 0.031 177.428 177.300 0.163 0.000 1.244 110 P CA 0.353 63.536 63.100 0.137 0.000 0.793 110 P CB 1.237 32.978 31.700 0.069 0.000 0.984 111 E N -3.230 117.040 120.200 0.117 0.000 4.086 111 E HA -0.256 4.095 4.350 0.002 0.000 0.363 111 E C -0.041 176.644 176.600 0.141 0.000 0.616 111 E CA 0.467 56.924 56.400 0.094 0.000 1.293 111 E CB -1.697 28.056 29.700 0.089 0.000 1.747 111 E HN 0.417 nan 8.360 nan 0.000 0.405 112 F N 3.001 122.971 119.950 0.033 0.000 2.494 112 F HA 0.168 4.696 4.527 0.002 0.000 0.369 112 F C 0.443 176.227 175.800 -0.026 0.000 1.098 112 F CA -0.082 57.925 58.000 0.012 0.000 1.154 112 F CB 0.293 39.323 39.000 0.051 0.000 1.103 112 F HN -0.194 nan 8.300 nan 0.000 0.549 113 R N 7.190 127.475 120.500 -0.357 0.000 2.308 113 R HA 0.322 4.663 4.340 0.002 0.000 0.325 113 R C -1.307 174.576 176.300 -0.695 0.000 1.161 113 R CA -0.720 55.080 56.100 -0.499 0.000 1.022 113 R CB 0.476 30.448 30.300 -0.546 0.000 1.091 113 R HN 0.577 nan 8.270 nan 0.000 0.497 114 L N 2.173 122.918 121.223 -0.796 0.000 2.342 114 L HA 0.374 4.715 4.340 0.002 0.000 0.276 114 L C -0.815 175.895 176.870 -0.267 0.000 0.997 114 L CA 0.003 54.450 54.840 -0.656 0.000 0.838 114 L CB 2.153 43.624 42.059 -0.979 0.000 1.224 114 L HN 0.283 nan 8.230 nan 0.000 0.416 115 T N 6.482 120.978 114.554 -0.097 0.000 2.794 115 T HA 0.628 4.979 4.350 0.002 0.000 0.280 115 T C -0.162 174.499 174.700 -0.065 0.000 0.987 115 T CA -0.128 61.933 62.100 -0.065 0.000 0.993 115 T CB 0.908 69.729 68.868 -0.079 0.000 0.939 115 T HN 0.434 nan 8.240 nan 0.000 0.449 116 I N 3.792 124.337 120.570 -0.042 0.000 2.406 116 I HA 0.461 4.632 4.170 0.002 0.000 0.290 116 I C -0.413 175.708 176.117 0.007 0.000 0.999 116 I CA -0.803 60.484 61.300 -0.021 0.000 1.124 116 I CB 1.629 39.637 38.000 0.012 0.000 1.289 116 I HN 0.438 nan 8.210 nan 0.000 0.441 117 I N 4.985 125.503 120.570 -0.087 0.000 2.354 117 I HA 0.139 4.310 4.170 0.002 0.000 0.292 117 I C -0.191 175.807 176.117 -0.198 0.000 0.989 117 I CA -0.457 60.777 61.300 -0.110 0.000 1.188 117 I CB 1.500 39.425 38.000 -0.125 0.000 1.342 117 I HN 0.525 nan 8.210 nan 0.000 0.457 118 D N 4.727 124.910 120.400 -0.361 0.000 2.402 118 D HA 0.018 4.659 4.640 0.002 0.000 0.235 118 D C 1.313 177.385 176.300 -0.380 0.000 1.226 118 D CA -0.096 53.492 54.000 -0.686 0.000 0.918 118 D CB 1.002 41.058 40.800 -1.239 0.000 1.043 118 D HN 0.562 nan 8.370 nan 0.000 0.506 119 S N 3.968 119.510 115.700 -0.263 0.000 2.400 119 S HA -0.220 4.251 4.470 0.002 0.000 0.232 119 S C 1.098 175.593 174.600 -0.175 0.000 1.025 119 S CA 0.629 58.730 58.200 -0.165 0.000 0.993 119 S CB -0.285 62.864 63.200 -0.085 0.000 0.808 119 S HN 0.571 nan 8.310 nan 0.000 0.478 120 K N -0.482 119.768 120.400 -0.249 0.000 3.274 120 K HA -0.136 4.185 4.320 0.002 0.000 0.300 120 K C -0.217 176.240 176.600 -0.239 0.000 1.230 120 K CA 0.832 56.961 56.287 -0.263 0.000 0.884 120 K CB -2.963 29.405 32.500 -0.221 0.000 1.242 120 K HN 0.584 nan 8.250 nan 0.000 0.467 121 C N -0.328 118.870 119.300 -0.170 0.000 2.771 121 C HA 0.914 5.375 4.460 0.002 0.000 0.333 121 C C 0.386 175.357 174.990 -0.032 0.000 1.267 121 C CA -0.208 58.799 59.018 -0.018 0.000 1.721 121 C CB 2.043 29.896 27.740 0.188 0.000 2.222 121 C HN 0.555 nan 8.230 nan 0.000 0.485 122 A N 0.854 123.774 122.820 0.167 0.000 2.572 122 A HA 0.826 5.148 4.320 0.002 0.000 0.295 122 A C -0.114 177.597 177.584 0.212 0.000 1.072 122 A CA 0.559 52.767 52.037 0.284 0.000 0.691 122 A CB 1.150 20.247 19.000 0.161 0.000 1.291 122 A HN 1.886 nan 8.150 nan 0.000 0.404 123 S N -1.215 114.566 115.700 0.134 0.000 3.469 123 S HA -0.238 4.233 4.470 0.002 0.000 0.628 123 S C 1.111 175.517 174.600 -0.322 0.000 2.687 123 S CA 1.357 59.520 58.200 -0.062 0.000 3.829 123 S CB -1.219 62.003 63.200 0.037 0.000 0.258 123 S HN 1.841 nan 8.310 nan 0.000 1.222 124 L N 2.583 123.369 121.223 -0.727 0.000 2.353 124 L HA 0.155 4.496 4.340 0.002 0.000 0.220 124 L C 2.435 178.756 176.870 -0.916 0.000 1.133 124 L CA 2.387 56.742 54.840 -0.809 0.000 0.798 124 L CB -1.540 40.120 42.059 -0.666 0.000 0.922 124 L HN 0.713 nan 8.230 nan 0.000 0.445 125 G N -1.607 106.485 108.800 -1.179 0.000 2.418 125 G HA2 -0.303 3.658 3.960 0.002 0.000 0.217 125 G HA3 -0.303 3.658 3.960 0.002 0.000 0.217 125 G C 1.481 176.260 174.900 -0.203 0.000 1.158 125 G CA 0.673 45.420 45.100 -0.589 0.000 0.771 125 G HN 0.467 nan 8.290 nan 0.000 0.545 126 Q N 0.084 119.822 119.800 -0.104 0.000 2.083 126 Q HA 0.023 4.364 4.340 0.002 0.000 0.198 126 Q C 2.701 178.649 176.000 -0.086 0.000 0.969 126 Q CA 1.363 57.157 55.803 -0.015 0.000 0.838 126 Q CB -0.530 28.252 28.738 0.073 0.000 0.900 126 Q HN 0.363 nan 8.270 nan 0.000 0.436 127 G N 1.341 110.037 108.800 -0.173 0.000 2.476 127 G HA2 -0.262 3.699 3.960 0.002 0.000 0.218 127 G HA3 -0.262 3.699 3.960 0.002 0.000 0.218 127 G C 1.316 176.033 174.900 -0.304 0.000 1.164 127 G CA 0.778 45.737 45.100 -0.235 0.000 0.768 127 G HN 0.284 nan 8.290 nan 0.000 0.560 128 L N 1.378 122.434 121.223 -0.278 0.000 2.042 128 L HA 0.003 4.344 4.340 0.002 0.000 0.210 128 L C 3.266 180.040 176.870 -0.160 0.000 1.076 128 L CA 1.642 56.357 54.840 -0.209 0.000 0.749 128 L CB -1.131 40.906 42.059 -0.035 0.000 0.893 128 L HN 0.316 nan 8.230 nan 0.000 0.432 129 A N -1.303 121.487 122.820 -0.051 0.000 1.902 129 A HA -0.141 4.180 4.320 0.002 0.000 0.217 129 A C 2.395 179.861 177.584 -0.197 0.000 1.181 129 A CA 1.773 53.740 52.037 -0.117 0.000 0.623 129 A CB -0.833 18.207 19.000 0.066 0.000 0.818 129 A HN 0.221 nan 8.150 nan 0.000 0.443 130 V N 0.007 119.840 119.914 -0.135 0.000 2.343 130 V HA -0.310 3.811 4.120 0.002 0.000 0.247 130 V C 2.622 178.643 176.094 -0.121 0.000 1.051 130 V CA 2.216 64.462 62.300 -0.091 0.000 1.036 130 V CB -0.703 31.102 31.823 -0.030 0.000 0.654 130 V HN 0.574 nan 8.190 nan 0.000 0.451 131 M N -0.951 118.515 119.600 -0.223 0.000 2.229 131 M HA -0.113 4.368 4.480 0.002 0.000 0.264 131 M C 2.245 178.428 176.300 -0.195 0.000 1.063 131 M CA 1.382 56.555 55.300 -0.211 0.000 1.114 131 M CB -0.369 31.983 32.600 -0.413 0.000 1.387 131 M HN 0.182 nan 8.290 nan 0.000 0.420 132 K N 0.527 120.753 120.400 -0.290 0.000 2.103 132 K HA 0.036 4.357 4.320 0.002 0.000 0.204 132 K C 2.084 178.540 176.600 -0.239 0.000 1.052 132 K CA 1.417 57.506 56.287 -0.330 0.000 0.945 132 K CB -0.697 31.410 32.500 -0.654 0.000 0.722 132 K HN 0.291 nan 8.250 nan 0.000 0.443 133 A N 1.263 123.956 122.820 -0.211 0.000 1.908 133 A HA -0.134 4.187 4.320 0.002 0.000 0.218 133 A C 2.510 180.039 177.584 -0.093 0.000 1.181 133 A CA 1.722 53.675 52.037 -0.141 0.000 0.627 133 A CB -0.758 18.178 19.000 -0.107 0.000 0.818 133 A HN 0.049 nan 8.150 nan 0.000 0.445 134 V N 0.007 119.875 119.914 -0.078 0.000 2.287 134 V HA -0.297 3.824 4.120 0.002 0.000 0.248 134 V C 2.453 178.508 176.094 -0.065 0.000 1.053 134 V CA 2.378 64.643 62.300 -0.059 0.000 1.027 134 V CB -0.846 30.920 31.823 -0.095 0.000 0.646 134 V HN 0.634 nan 8.190 nan 0.000 0.447 135 E N -0.139 120.009 120.200 -0.085 0.000 2.051 135 E HA -0.186 4.165 4.350 0.002 0.000 0.192 135 E C 2.259 178.828 176.600 -0.052 0.000 0.991 135 E CA 1.320 57.682 56.400 -0.063 0.000 0.799 135 E CB -0.195 29.462 29.700 -0.072 0.000 0.748 135 E HN 0.511 nan 8.360 nan 0.000 0.449 136 L N 0.384 121.564 121.223 -0.072 0.000 2.083 136 L HA -0.181 4.160 4.340 0.002 0.000 0.209 136 L C 2.574 179.421 176.870 -0.037 0.000 1.083 136 L CA 0.968 55.772 54.840 -0.061 0.000 0.752 136 L CB -0.469 41.539 42.059 -0.085 0.000 0.899 136 L HN 0.149 nan 8.230 nan 0.000 0.433 137 A N 1.340 124.139 122.820 -0.034 0.000 1.930 137 A HA -0.218 4.103 4.320 0.002 0.000 0.217 137 A C 2.261 179.849 177.584 0.006 0.000 1.175 137 A CA 1.875 53.907 52.037 -0.008 0.000 0.627 137 A CB -0.379 18.619 19.000 -0.004 0.000 0.815 137 A HN 0.535 nan 8.150 nan 0.000 0.443 138 K N -0.408 119.994 120.400 0.004 0.000 2.439 138 K HA -0.017 4.304 4.320 0.002 0.000 0.197 138 K C 1.412 178.019 176.600 0.011 0.000 1.041 138 K CA 1.318 57.614 56.287 0.015 0.000 0.970 138 K CB -0.120 32.394 32.500 0.024 0.000 0.773 138 K HN 0.514 nan 8.250 nan 0.000 0.479 139 Q N 0.660 120.462 119.800 0.002 0.000 2.360 139 Q HA 0.102 4.443 4.340 0.002 0.000 0.202 139 Q C -0.669 175.334 176.000 0.005 0.000 0.915 139 Q CA -0.131 55.673 55.803 0.002 0.000 0.943 139 Q CB 0.022 28.756 28.738 -0.007 0.000 1.064 139 Q HN 0.427 nan 8.270 nan 0.000 0.511 140 N N 0.758 119.464 118.700 0.010 0.000 2.738 140 N HA -0.129 4.612 4.740 0.002 0.000 0.249 140 N C -1.251 174.268 175.510 0.014 0.000 1.047 140 N CA 0.888 53.949 53.050 0.017 0.000 0.707 140 N CB -1.268 37.231 38.487 0.019 0.000 0.937 140 N HN 0.092 nan 8.380 nan 0.000 0.545 141 T N 0.972 115.529 114.554 0.005 0.000 2.901 141 T HA 0.279 4.630 4.350 0.002 0.000 0.301 141 T C -1.943 172.766 174.700 0.015 0.000 1.012 141 T CA -0.750 61.349 62.100 -0.002 0.000 1.135 141 T CB 0.772 69.625 68.868 -0.024 0.000 0.936 141 T HN -0.019 nan 8.240 nan 0.000 0.539 142 P HA -0.004 nan 4.420 nan 0.000 0.265 142 P C 0.288 177.630 177.300 0.069 0.000 1.187 142 P CA -0.097 63.034 63.100 0.052 0.000 0.766 142 P CB 0.346 32.068 31.700 0.037 0.000 0.820 143 Y N 4.133 124.419 120.300 -0.023 0.000 2.014 143 Y HA -0.401 4.150 4.550 0.002 0.000 0.272 143 Y C 1.964 177.844 175.900 -0.035 0.000 1.164 143 Y CA 2.203 60.284 58.100 -0.032 0.000 1.114 143 Y CB -0.619 37.821 38.460 -0.034 0.000 0.961 143 Y HN 0.352 nan 8.280 nan 0.000 0.489 144 N N 0.170 118.928 118.700 0.098 0.000 2.069 144 N HA -0.191 4.551 4.740 0.002 0.000 0.191 144 N C 1.865 177.331 175.510 -0.073 0.000 1.031 144 N CA 1.516 54.558 53.050 -0.013 0.000 0.852 144 N CB -0.832 37.690 38.487 0.059 0.000 1.018 144 N HN 0.400 nan 8.380 nan 0.000 0.423 145 L N 1.497 122.697 121.223 -0.038 0.000 2.042 145 L HA -0.045 4.296 4.340 0.002 0.000 0.210 145 L C 2.173 178.996 176.870 -0.078 0.000 1.076 145 L CA 1.187 56.000 54.840 -0.045 0.000 0.749 145 L CB -0.809 41.236 42.059 -0.024 0.000 0.893 145 L HN 0.171 nan 8.230 nan 0.000 0.432 146 L N -1.567 119.593 121.223 -0.105 0.000 1.994 146 L HA -0.303 4.038 4.340 0.002 0.000 0.208 146 L C 2.525 179.290 176.870 -0.175 0.000 1.071 146 L CA 1.951 56.711 54.840 -0.134 0.000 0.745 146 L CB -0.360 41.613 42.059 -0.143 0.000 0.892 146 L HN 0.396 nan 8.230 nan 0.000 0.431 147 C N 0.009 119.151 119.300 -0.263 0.000 2.432 147 C HA -0.124 4.337 4.460 0.002 0.000 0.277 147 C C 2.672 177.573 174.990 -0.149 0.000 1.249 147 C CA 0.553 59.416 59.018 -0.258 0.000 1.725 147 C CB -0.900 26.616 27.740 -0.374 0.000 2.028 147 C HN 0.556 nan 8.230 nan 0.000 0.477 148 E N 0.507 120.638 120.200 -0.116 0.000 2.110 148 E HA -0.143 4.208 4.350 0.002 0.000 0.193 148 E C 2.199 178.773 176.600 -0.043 0.000 0.988 148 E CA 1.603 57.962 56.400 -0.067 0.000 0.804 148 E CB -0.702 28.968 29.700 -0.049 0.000 0.745 148 E HN 0.624 nan 8.360 nan 0.000 0.458 149 T N 1.840 116.365 114.554 -0.049 0.000 2.777 149 T HA -0.082 4.269 4.350 0.002 0.000 0.266 149 T C 1.897 176.602 174.700 0.008 0.000 1.040 149 T CA 0.632 62.720 62.100 -0.020 0.000 1.141 149 T CB -0.013 68.829 68.868 -0.043 0.000 0.868 149 T HN 0.045 nan 8.240 nan 0.000 0.444 150 I N 1.345 121.890 120.570 -0.042 0.000 2.394 150 I HA -0.064 4.107 4.170 0.002 0.000 0.251 150 I C 2.464 178.598 176.117 0.028 0.000 1.136 150 I CA 1.181 62.463 61.300 -0.031 0.000 1.425 150 I CB -1.040 36.900 38.000 -0.100 0.000 1.079 150 I HN 0.398 nan 8.210 nan 0.000 0.425 151 E N 0.731 120.923 120.200 -0.014 0.000 2.072 151 E HA -0.148 4.203 4.350 0.002 0.000 0.191 151 E C 2.279 178.881 176.600 0.004 0.000 0.985 151 E CA 1.326 57.711 56.400 -0.025 0.000 0.801 151 E CB 0.243 29.910 29.700 -0.055 0.000 0.750 151 E HN 0.315 nan 8.360 nan 0.000 0.452 152 S N -0.206 115.519 115.700 0.042 0.000 2.368 152 S HA -0.164 4.307 4.470 0.002 0.000 0.224 152 S C 1.572 176.277 174.600 0.174 0.000 1.029 152 S CA 1.020 59.276 58.200 0.093 0.000 0.988 152 S CB -0.467 62.801 63.200 0.113 0.000 0.838 152 S HN 0.421 nan 8.310 nan 0.000 0.462 153 Y N 1.607 121.928 120.300 0.036 0.000 2.128 153 Y HA -0.293 4.258 4.550 0.002 0.000 0.284 153 Y C 2.584 178.492 175.900 0.013 0.000 1.154 153 Y CA 1.293 59.413 58.100 0.033 0.000 1.149 153 Y CB -0.697 37.749 38.460 -0.022 0.000 0.976 153 Y HN 0.260 nan 8.280 nan 0.000 0.505 154 C N 0.457 119.837 119.300 0.133 0.000 2.422 154 C HA -0.147 4.314 4.460 0.002 0.000 0.279 154 C C 2.553 177.487 174.990 -0.094 0.000 1.305 154 C CA 1.077 60.107 59.018 0.021 0.000 1.757 154 C CB -1.237 26.506 27.740 0.006 0.000 1.962 154 C HN 0.487 nan 8.230 nan 0.000 0.499 155 R N -0.220 120.189 120.500 -0.151 0.000 2.285 155 R HA -0.045 4.296 4.340 0.002 0.000 0.213 155 R C 1.042 177.031 176.300 -0.519 0.000 1.068 155 R CA 0.732 56.640 56.100 -0.320 0.000 1.004 155 R CB -0.260 29.812 30.300 -0.381 0.000 0.873 155 R HN 0.720 nan 8.270 nan 0.000 0.467 156 H N -1.353 117.630 119.070 -0.146 0.000 2.784 156 H HA 0.132 4.689 4.556 0.002 0.000 0.273 156 H C -0.123 175.066 175.328 -0.232 0.000 1.112 156 H CA -0.359 55.589 56.048 -0.166 0.000 1.162 156 H CB 0.412 30.075 29.762 -0.165 0.000 1.586 156 H HN 0.020 nan 8.280 nan 0.000 0.548 157 M N 2.005 121.497 119.600 -0.180 0.000 2.235 157 M HA 0.155 4.636 4.480 0.002 0.000 0.351 157 M C -0.140 176.022 176.300 -0.230 0.000 1.178 157 M CA 0.101 55.251 55.300 -0.251 0.000 1.143 157 M CB 0.680 33.151 32.600 -0.215 0.000 1.530 157 M HN -0.094 nan 8.290 nan 0.000 0.461 158 E N 2.971 122.894 120.200 -0.461 0.000 2.207 158 E HA 0.353 4.704 4.350 0.002 0.000 0.270 158 E C -1.308 175.085 176.600 -0.345 0.000 0.927 158 E CA -0.490 55.639 56.400 -0.452 0.000 0.799 158 E CB 1.301 30.338 29.700 -1.104 0.000 1.172 158 E HN 0.672 nan 8.360 nan 0.000 0.404 159 H N 1.059 120.083 119.070 -0.077 0.000 2.970 159 H HA 0.465 5.023 4.556 0.002 0.000 0.315 159 H C -0.543 174.873 175.328 0.146 0.000 0.992 159 H CA -0.247 55.836 56.048 0.059 0.000 1.363 159 H CB 0.681 30.570 29.762 0.212 0.000 1.532 159 H HN 0.213 nan 8.280 nan 0.000 0.514 160 I N 5.359 126.027 120.570 0.164 0.000 2.389 160 I HA 0.378 4.549 4.170 0.002 0.000 0.288 160 I C -0.842 175.420 176.117 0.242 0.000 0.999 160 I CA -0.825 60.615 61.300 0.234 0.000 1.129 160 I CB 0.633 38.758 38.000 0.207 0.000 1.288 160 I HN 0.449 nan 8.210 nan 0.000 0.444 161 F N 2.946 122.921 119.950 0.041 0.000 2.664 161 F HA 0.828 5.356 4.527 0.002 0.000 0.317 161 F C -0.737 175.103 175.800 0.067 0.000 1.108 161 F CA -0.870 57.150 58.000 0.033 0.000 0.957 161 F CB 2.078 41.111 39.000 0.055 0.000 1.365 161 F HN 0.213 nan 8.300 nan 0.000 0.475 162 T N 1.312 115.981 114.554 0.191 0.000 2.909 162 T HA 0.678 5.029 4.350 0.002 0.000 0.299 162 T C -1.424 173.405 174.700 0.215 0.000 1.073 162 T CA -0.372 61.783 62.100 0.092 0.000 0.999 162 T CB 1.539 70.441 68.868 0.056 0.000 1.098 162 T HN 1.296 nan 8.240 nan 0.000 0.477 163 V N 1.620 121.645 119.914 0.184 0.000 3.113 163 V HA 0.679 4.800 4.120 0.002 0.000 0.316 163 V C 0.512 176.700 176.094 0.157 0.000 1.125 163 V CA -0.561 61.867 62.300 0.213 0.000 1.026 163 V CB 2.019 34.009 31.823 0.280 0.000 1.080 163 V HN 0.749 nan 8.190 nan 0.000 0.444 164 D N 0.805 121.305 120.400 0.166 0.000 2.162 164 D HA 0.079 4.720 4.640 0.002 0.000 0.203 164 D C 0.302 176.689 176.300 0.146 0.000 0.967 164 D CA 1.530 55.615 54.000 0.141 0.000 0.840 164 D CB 0.183 41.066 40.800 0.139 0.000 0.972 164 D HN 0.663 nan 8.370 nan 0.000 0.482 165 N N -0.048 118.775 118.700 0.205 0.000 2.425 165 N HA 0.100 4.841 4.740 0.002 0.000 0.289 165 N C 0.251 175.816 175.510 0.092 0.000 1.074 165 N CA -0.280 52.825 53.050 0.091 0.000 0.905 165 N CB 1.499 39.969 38.487 -0.028 0.000 1.586 165 N HN -0.135 nan 8.380 nan 0.000 0.490 166 L N 1.575 122.826 121.223 0.046 0.000 2.549 166 L HA -0.050 4.291 4.340 0.002 0.000 0.229 166 L C 1.053 177.929 176.870 0.009 0.000 1.158 166 L CA 0.567 55.444 54.840 0.063 0.000 0.842 166 L CB 0.021 42.106 42.059 0.043 0.000 0.952 166 L HN 0.522 nan 8.230 nan 0.000 0.452 167 D N -0.449 119.874 120.400 -0.129 0.000 2.144 167 D HA -0.210 4.431 4.640 0.002 0.000 0.199 167 D C 1.962 178.171 176.300 -0.151 0.000 0.984 167 D CA 1.443 55.327 54.000 -0.194 0.000 0.834 167 D CB -0.071 40.529 40.800 -0.333 0.000 0.955 167 D HN 0.289 nan 8.370 nan 0.000 0.465 168 Y N 1.085 121.417 120.300 0.053 0.000 2.097 168 Y HA -0.113 4.438 4.550 0.002 0.000 0.282 168 Y C 2.618 178.563 175.900 0.075 0.000 1.152 168 Y CA 0.583 58.712 58.100 0.047 0.000 1.136 168 Y CB -0.935 37.564 38.460 0.065 0.000 0.975 168 Y HN -0.059 nan 8.280 nan 0.000 0.498 169 L N -0.770 120.626 121.223 0.288 0.000 2.079 169 L HA -0.270 4.072 4.340 0.002 0.000 0.210 169 L C 2.642 179.625 176.870 0.189 0.000 1.081 169 L CA 1.149 56.146 54.840 0.261 0.000 0.752 169 L CB -0.835 41.381 42.059 0.261 0.000 0.896 169 L HN 0.286 nan 8.230 nan 0.000 0.433 170 A N 1.086 123.980 122.820 0.123 0.000 1.858 170 A HA -0.230 4.091 4.320 0.002 0.000 0.216 170 A C 2.325 179.955 177.584 0.076 0.000 1.190 170 A CA 1.839 53.924 52.037 0.081 0.000 0.617 170 A CB -0.590 18.433 19.000 0.038 0.000 0.827 170 A HN 0.536 nan 8.150 nan 0.000 0.443 171 R N -0.584 119.951 120.500 0.058 0.000 2.148 171 R HA 0.015 4.356 4.340 0.002 0.000 0.227 171 R C 1.916 178.251 176.300 0.059 0.000 1.103 171 R CA 1.446 57.572 56.100 0.044 0.000 0.983 171 R CB -0.886 29.427 30.300 0.022 0.000 0.874 171 R HN 0.327 nan 8.270 nan 0.000 0.451 172 G N -0.109 108.749 108.800 0.096 0.000 2.484 172 G HA2 0.103 4.064 3.960 0.002 0.000 0.218 172 G HA3 0.103 4.064 3.960 0.002 0.000 0.218 172 G C 1.174 176.227 174.900 0.254 0.000 1.130 172 G CA 0.560 45.744 45.100 0.141 0.000 0.784 172 G HN 0.629 nan 8.290 nan 0.000 0.543 173 G N -0.301 108.608 108.800 0.181 0.000 2.195 173 G HA2 -0.256 3.705 3.960 0.002 0.000 0.246 173 G HA3 -0.256 3.705 3.960 0.002 0.000 0.246 173 G C 1.288 176.262 174.900 0.124 0.000 0.984 173 G CA 0.451 45.635 45.100 0.139 0.000 0.633 173 G HN 0.393 nan 8.290 nan 0.000 0.525 174 R N 0.421 121.012 120.500 0.151 0.000 2.323 174 R HA 0.333 4.674 4.340 0.002 0.000 0.198 174 R C 1.325 177.679 176.300 0.089 0.000 0.988 174 R CA 1.081 57.236 56.100 0.092 0.000 1.041 174 R CB -0.805 29.534 30.300 0.064 0.000 0.926 174 R HN 0.914 nan 8.270 nan 0.000 0.476 175 I N -4.325 116.306 120.570 0.102 0.000 2.802 175 I HA 0.428 4.599 4.170 0.002 0.000 0.298 175 I C 0.155 176.313 176.117 0.069 0.000 1.176 175 I CA -1.019 60.332 61.300 0.086 0.000 1.025 175 I CB 2.191 40.254 38.000 0.105 0.000 1.243 175 I HN -0.225 nan 8.210 nan 0.000 0.424 188 I N 1.664 122.251 120.570 0.029 0.000 2.396 188 I HA 0.109 4.280 4.170 0.002 0.000 0.289 188 I C 0.318 176.467 176.117 0.054 0.000 1.056 188 I CA 0.104 61.428 61.300 0.040 0.000 1.365 188 I CB 0.559 38.566 38.000 0.013 0.000 1.407 188 I HN -0.354 nan 8.210 nan 0.000 0.509 189 K N 8.412 128.865 120.400 0.087 0.000 2.159 189 K HA 0.493 4.814 4.320 0.002 0.000 0.266 189 K C -2.435 174.228 176.600 0.105 0.000 0.975 189 K CA -1.911 54.429 56.287 0.089 0.000 0.865 189 K CB 1.602 34.156 32.500 0.089 0.000 1.087 189 K HN 0.272 nan 8.250 nan 0.000 0.446 190 P HA 0.350 nan 4.420 nan 0.000 0.284 190 P C -0.868 176.447 177.300 0.025 0.000 1.258 190 P CA -0.713 62.417 63.100 0.050 0.000 0.824 190 P CB 1.366 33.076 31.700 0.017 0.000 1.038 191 L N 3.237 124.472 121.223 0.021 0.000 2.349 191 L HA 0.454 4.795 4.340 0.002 0.000 0.278 191 L C -1.131 175.640 176.870 -0.165 0.000 0.996 191 L CA -0.755 54.057 54.840 -0.046 0.000 0.825 191 L CB 0.834 42.943 42.059 0.082 0.000 1.243 191 L HN 0.228 nan 8.230 nan 0.000 0.412 192 L N 4.130 125.101 121.223 -0.421 0.000 2.256 192 L HA 0.732 5.073 4.340 0.002 0.000 0.261 192 L C -0.490 176.177 176.870 -0.338 0.000 1.022 192 L CA -0.644 53.910 54.840 -0.477 0.000 0.828 192 L CB 1.632 43.193 42.059 -0.830 0.000 1.374 192 L HN 0.614 nan 8.230 nan 0.000 0.436 193 H N -1.955 116.999 119.070 -0.193 0.000 2.990 193 H HA 0.671 5.228 4.556 0.002 0.000 0.336 193 H C -1.777 173.669 175.328 0.197 0.000 1.306 193 H CA -1.258 54.843 56.048 0.088 0.000 1.118 193 H CB 0.838 30.635 29.762 0.058 0.000 1.856 193 H HN 0.238 nan 8.280 nan 0.000 0.538 194 V N 1.418 121.322 119.914 -0.017 0.000 2.370 194 V HA 0.279 4.400 4.120 0.002 0.000 0.279 194 V C 0.237 176.084 176.094 -0.411 0.000 1.029 194 V CA -0.490 61.683 62.300 -0.212 0.000 0.870 194 V CB 1.059 32.693 31.823 -0.316 0.000 0.984 194 V HN 0.802 nan 8.190 nan 0.000 0.451 195 E N 3.920 123.864 120.200 -0.426 0.000 2.185 195 E HA 0.302 4.653 4.350 0.002 0.000 0.261 195 E C -0.245 176.233 176.600 -0.203 0.000 0.879 195 E CA -0.482 55.722 56.400 -0.326 0.000 0.756 195 E CB 0.910 30.423 29.700 -0.311 0.000 1.152 195 E HN 0.781 nan 8.360 nan 0.000 0.416 196 D N 3.742 124.040 120.400 -0.170 0.000 2.737 196 D HA -0.232 4.409 4.640 0.002 0.000 0.233 196 D C 0.691 176.880 176.300 -0.185 0.000 1.155 196 D CA 2.175 56.081 54.000 -0.157 0.000 0.667 196 D CB -1.120 39.606 40.800 -0.123 0.000 1.060 196 D HN 0.944 nan 8.370 nan 0.000 0.427 197 G N -2.337 106.326 108.800 -0.228 0.000 2.199 197 G HA2 -0.018 3.943 3.960 0.002 0.000 0.254 197 G HA3 -0.018 3.943 3.960 0.002 0.000 0.254 197 G C 0.469 175.212 174.900 -0.263 0.000 0.982 197 G CA 0.686 45.621 45.100 -0.275 0.000 0.632 197 G HN 1.398 nan 8.290 nan 0.000 0.529 198 A N -0.028 122.671 122.820 -0.202 0.000 2.311 198 A HA 0.857 5.178 4.320 0.002 0.000 0.334 198 A C 0.163 177.683 177.584 -0.106 0.000 1.139 198 A CA -0.652 51.298 52.037 -0.145 0.000 0.830 198 A CB 0.893 19.834 19.000 -0.100 0.000 1.234 198 A HN 0.771 nan 8.150 nan 0.000 0.483 199 L N 1.927 123.136 121.223 -0.023 0.000 2.290 199 L HA 0.397 4.738 4.340 0.002 0.000 0.284 199 L C -0.867 176.050 176.870 0.079 0.000 1.078 199 L CA -0.334 54.561 54.840 0.092 0.000 0.815 199 L CB 0.587 42.756 42.059 0.183 0.000 1.162 199 L HN 0.421 nan 8.230 nan 0.000 0.435 200 I N 4.495 125.130 120.570 0.108 0.000 2.439 200 I HA 0.361 4.532 4.170 0.002 0.000 0.283 200 I C -2.366 173.840 176.117 0.148 0.000 1.023 200 I CA -2.507 58.875 61.300 0.136 0.000 1.100 200 I CB 1.607 39.730 38.000 0.205 0.000 1.238 200 I HN 0.226 nan 8.210 nan 0.000 0.445 201 P HA 0.151 nan 4.420 nan 0.000 0.267 201 P C 0.314 177.609 177.300 -0.007 0.000 1.205 201 P CA 0.028 63.131 63.100 0.005 0.000 0.765 201 P CB 1.330 33.035 31.700 0.009 0.000 0.828 202 L N 3.551 124.740 121.223 -0.057 0.000 2.488 202 L HA 0.309 4.650 4.340 0.002 0.000 0.186 202 L C 0.637 177.470 176.870 -0.062 0.000 1.124 202 L CA 1.586 56.367 54.840 -0.098 0.000 0.838 202 L CB -0.039 41.890 42.059 -0.217 0.000 1.107 202 L HN 0.334 nan 8.230 nan 0.000 0.494 203 E N -0.889 119.299 120.200 -0.021 0.000 2.410 203 E HA 0.429 4.780 4.350 0.002 0.000 0.269 203 E C -1.135 175.459 176.600 -0.011 0.000 0.937 203 E CA -0.980 55.406 56.400 -0.023 0.000 0.793 203 E CB 1.662 31.417 29.700 0.092 0.000 1.314 203 E HN -0.194 nan 8.360 nan 0.000 0.447 204 K N 1.156 121.458 120.400 -0.162 0.000 2.463 204 K HA 0.396 4.717 4.320 0.002 0.000 0.255 204 K C -1.524 174.905 176.600 -0.286 0.000 0.942 204 K CA -0.405 55.813 56.287 -0.115 0.000 0.814 204 K CB 1.301 33.728 32.500 -0.121 0.000 1.122 204 K HN 0.459 nan 8.250 nan 0.000 0.425 205 W N 1.612 122.897 121.300 -0.026 0.000 2.864 205 W HA 0.428 5.089 4.660 0.002 0.000 0.343 205 W C 0.209 176.719 176.519 -0.015 0.000 1.109 205 W CA -0.853 56.479 57.345 -0.021 0.000 1.192 205 W CB 1.169 30.616 29.460 -0.021 0.000 1.426 205 W HN 0.174 nan 8.180 nan 0.000 0.529 206 R N 2.540 123.184 120.500 0.240 0.000 2.216 206 R HA 0.547 4.888 4.340 0.002 0.000 0.332 206 R C 0.300 176.680 176.300 0.134 0.000 1.056 206 R CA -0.116 56.065 56.100 0.135 0.000 0.901 206 R CB 0.241 30.595 30.300 0.090 0.000 1.039 206 R HN 0.758 nan 8.270 nan 0.000 0.456 207 G N 2.032 110.888 108.800 0.094 0.000 2.731 207 G HA2 -0.283 3.678 3.960 0.002 0.000 0.686 207 G HA3 -0.283 3.678 3.960 0.002 0.000 0.686 207 G C 0.340 175.271 174.900 0.052 0.000 1.395 207 G CA -0.052 45.086 45.100 0.063 0.000 0.870 207 G HN 0.675 nan 8.290 nan 0.000 0.591 208 R N 1.403 121.918 120.500 0.025 0.000 2.082 208 R HA -0.087 4.254 4.340 0.002 0.000 0.234 208 R C 2.615 178.896 176.300 -0.031 0.000 1.136 208 R CA 2.439 58.540 56.100 0.002 0.000 0.935 208 R CB -0.579 29.721 30.300 -0.001 0.000 0.842 208 R HN 0.625 nan 8.270 nan 0.000 0.430 209 K N 0.615 120.996 120.400 -0.033 0.000 2.107 209 K HA -0.194 4.127 4.320 0.002 0.000 0.211 209 K C 1.738 178.275 176.600 -0.106 0.000 1.049 209 K CA 2.122 58.374 56.287 -0.059 0.000 0.927 209 K CB -0.095 32.380 32.500 -0.042 0.000 0.714 209 K HN 0.247 nan 8.250 nan 0.000 0.452 210 K N -0.340 119.997 120.400 -0.105 0.000 2.103 210 K HA -0.068 4.253 4.320 0.002 0.000 0.204 210 K C 1.964 178.280 176.600 -0.474 0.000 1.052 210 K CA 1.351 57.498 56.287 -0.233 0.000 0.945 210 K CB -0.125 32.334 32.500 -0.068 0.000 0.722 210 K HN 0.216 nan 8.250 nan 0.000 0.443 211 V N -0.525 119.197 119.914 -0.320 0.000 2.515 211 V HA -0.175 3.946 4.120 0.002 0.000 0.250 211 V C 1.978 177.908 176.094 -0.273 0.000 1.058 211 V CA 1.355 63.434 62.300 -0.368 0.000 1.064 211 V CB -0.783 30.977 31.823 -0.105 0.000 0.675 211 V HN 0.162 nan 8.190 nan 0.000 0.461 212 L N -0.017 121.097 121.223 -0.181 0.000 2.056 212 L HA -0.117 4.224 4.340 0.002 0.000 0.207 212 L C 2.841 179.617 176.870 -0.158 0.000 1.078 212 L CA 2.290 57.054 54.840 -0.126 0.000 0.749 212 L CB -0.681 41.326 42.059 -0.087 0.000 0.901 212 L HN 0.334 nan 8.230 nan 0.000 0.433 213 K N 0.368 120.642 120.400 -0.210 0.000 2.057 213 K HA -0.237 4.084 4.320 0.002 0.000 0.207 213 K C 2.361 178.808 176.600 -0.255 0.000 1.049 213 K CA 1.304 57.464 56.287 -0.212 0.000 0.931 213 K CB 0.065 32.429 32.500 -0.226 0.000 0.714 213 K HN -0.030 nan 8.250 nan 0.000 0.440 214 R N 0.800 121.054 120.500 -0.410 0.000 2.092 214 R HA 0.021 4.363 4.340 0.002 0.000 0.231 214 R C 2.029 178.205 176.300 -0.206 0.000 1.119 214 R CA 1.564 57.407 56.100 -0.427 0.000 0.970 214 R CB -0.328 29.443 30.300 -0.881 0.000 0.864 214 R HN 0.239 nan 8.270 nan 0.000 0.440 215 M N -0.658 118.841 119.600 -0.168 0.000 2.086 215 M HA -0.164 4.317 4.480 0.002 0.000 0.261 215 M C 2.027 178.313 176.300 -0.023 0.000 1.067 215 M CA 1.693 56.958 55.300 -0.059 0.000 1.116 215 M CB -0.191 32.388 32.600 -0.035 0.000 1.348 215 M HN -0.011 nan 8.290 nan 0.000 0.407 216 V N 0.302 120.196 119.914 -0.033 0.000 2.407 216 V HA -0.271 3.850 4.120 0.002 0.000 0.248 216 V C 2.193 178.344 176.094 0.094 0.000 1.055 216 V CA 2.154 64.474 62.300 0.033 0.000 1.049 216 V CB -0.879 30.933 31.823 -0.019 0.000 0.662 216 V HN 0.546 nan 8.190 nan 0.000 0.455 217 E N -0.085 120.113 120.200 -0.002 0.000 2.047 217 E HA -0.232 4.119 4.350 0.002 0.000 0.191 217 E C 2.174 178.782 176.600 0.013 0.000 0.987 217 E CA 1.130 57.535 56.400 0.009 0.000 0.799 217 E CB -0.120 29.552 29.700 -0.048 0.000 0.752 217 E HN 0.399 nan 8.360 nan 0.000 0.449 218 L N 1.029 122.253 121.223 0.002 0.000 2.131 218 L HA -0.101 4.240 4.340 0.002 0.000 0.210 218 L C 2.350 179.220 176.870 -0.001 0.000 1.092 218 L CA 1.617 56.474 54.840 0.030 0.000 0.759 218 L CB -0.557 41.538 42.059 0.060 0.000 0.903 218 L HN 0.345 nan 8.230 nan 0.000 0.435 219 M N -1.396 118.128 119.600 -0.127 0.000 2.086 219 M HA -0.146 4.336 4.480 0.002 0.000 0.261 219 M C 1.985 177.906 176.300 -0.630 0.000 1.067 219 M CA 2.074 56.999 55.300 -0.624 0.000 1.116 219 M CB -0.578 31.612 32.600 -0.684 0.000 1.348 219 M HN 0.316 nan 8.290 nan 0.000 0.407 220 G N -0.411 108.155 108.800 -0.390 0.000 2.448 220 G HA2 -0.190 3.771 3.960 0.002 0.000 0.219 220 G HA3 -0.190 3.771 3.960 0.002 0.000 0.219 220 G C 1.236 176.053 174.900 -0.138 0.000 1.127 220 G CA 0.833 45.742 45.100 -0.319 0.000 0.766 220 G HN 0.594 nan 8.290 nan 0.000 0.552 221 E N -0.106 120.055 120.200 -0.064 0.000 2.076 221 E HA 0.015 4.366 4.350 0.002 0.000 0.190 221 E C 2.723 179.340 176.600 0.028 0.000 0.979 221 E CA 0.410 56.809 56.400 -0.002 0.000 0.807 221 E CB 0.034 29.751 29.700 0.029 0.000 0.761 221 E HN 0.336 nan 8.360 nan 0.000 0.454 222 R N 0.576 121.121 120.500 0.076 0.000 2.189 222 R HA 0.114 4.455 4.340 0.002 0.000 0.203 222 R C 1.267 177.712 176.300 0.243 0.000 1.012 222 R CA 0.325 56.543 56.100 0.197 0.000 1.015 222 R CB -0.028 30.482 30.300 0.350 0.000 0.938 222 R HN -0.026 nan 8.270 nan 0.000 0.472 223 G N 1.362 110.220 108.800 0.095 0.000 2.630 223 G HA2 0.005 3.966 3.960 0.002 0.000 0.236 223 G HA3 0.005 3.966 3.960 0.002 0.000 0.236 223 G C -0.980 173.929 174.900 0.016 0.000 1.248 223 G CA -0.088 45.026 45.100 0.023 0.000 0.844 223 G HN 0.113 nan 8.290 nan 0.000 0.588 224 D N -0.570 119.854 120.400 0.039 0.000 2.788 224 D HA 0.276 4.917 4.640 0.002 0.000 0.247 224 D C 0.008 176.292 176.300 -0.027 0.000 1.236 224 D CA -0.437 53.575 54.000 0.021 0.000 0.898 224 D CB 0.889 41.729 40.800 0.067 0.000 1.401 224 D HN 0.349 nan 8.370 nan 0.000 0.549 225 D N 3.353 123.710 120.400 -0.072 0.000 2.689 225 D HA -0.176 4.465 4.640 0.002 0.000 0.237 225 D C 1.229 177.367 176.300 -0.270 0.000 1.148 225 D CA 0.406 54.308 54.000 -0.163 0.000 0.656 225 D CB -0.389 40.304 40.800 -0.179 0.000 1.050 225 D HN 0.594 nan 8.370 nan 0.000 0.426 226 L N -0.033 121.064 121.223 -0.211 0.000 2.129 226 L HA -0.252 4.089 4.340 0.002 0.000 0.212 226 L C 2.651 179.383 176.870 -0.229 0.000 1.087 226 L CA 1.535 56.232 54.840 -0.237 0.000 0.757 226 L CB -0.288 41.586 42.059 -0.308 0.000 0.896 226 L HN 0.278 nan 8.230 nan 0.000 0.434 227 Q N -0.177 119.508 119.800 -0.192 0.000 2.224 227 Q HA -0.182 4.159 4.340 0.002 0.000 0.203 227 Q C 1.843 177.719 176.000 -0.207 0.000 0.970 227 Q CA 1.092 56.800 55.803 -0.158 0.000 0.865 227 Q CB -0.011 28.667 28.738 -0.100 0.000 0.922 227 Q HN 0.507 nan 8.270 nan 0.000 0.445 228 K N 0.232 120.436 120.400 -0.327 0.000 2.426 228 K HA 0.056 4.377 4.320 0.002 0.000 0.193 228 K C 0.414 176.772 176.600 -0.404 0.000 1.028 228 K CA 0.164 56.211 56.287 -0.401 0.000 1.047 228 K CB 0.343 32.448 32.500 -0.658 0.000 0.821 228 K HN 0.240 nan 8.250 nan 0.000 0.513 229 Q N 0.664 120.249 119.800 -0.360 0.000 2.227 229 Q HA 0.151 4.492 4.340 0.002 0.000 0.245 229 Q C -0.562 175.362 176.000 -0.126 0.000 0.926 229 Q CA -0.089 55.609 55.803 -0.175 0.000 0.895 229 Q CB 1.512 30.183 28.738 -0.113 0.000 1.230 229 Q HN -0.114 nan 8.270 nan 0.000 0.450 230 T N 2.820 117.359 114.554 -0.024 0.000 2.727 230 T HA 0.267 4.618 4.350 0.002 0.000 0.298 230 T C 0.027 174.720 174.700 -0.011 0.000 0.942 230 T CA -0.457 61.625 62.100 -0.031 0.000 0.997 230 T CB 0.059 68.960 68.868 0.056 0.000 0.917 230 T HN 0.258 nan 8.240 nan 0.000 0.487 231 I N 3.563 124.042 120.570 -0.152 0.000 2.416 231 I HA 0.314 4.485 4.170 0.002 0.000 0.288 231 I C 1.174 177.440 176.117 0.248 0.000 1.051 231 I CA -0.386 60.917 61.300 0.005 0.000 1.375 231 I CB 0.554 38.453 38.000 -0.169 0.000 1.407 231 I HN 0.587 nan 8.210 nan 0.000 0.516 232 G N 7.089 116.108 108.800 0.366 0.000 2.367 232 G HA2 0.716 4.677 3.960 0.002 0.000 0.314 232 G HA3 0.716 4.677 3.960 0.002 0.000 0.314 232 G C -0.604 174.664 174.900 0.614 0.000 1.130 232 G CA -0.417 44.983 45.100 0.500 0.000 0.864 232 G HN 0.521 nan 8.290 nan 0.000 0.486 233 I N 1.574 122.469 120.570 0.541 0.000 2.548 233 I HA 0.293 4.464 4.170 0.002 0.000 0.287 233 I C -0.189 176.179 176.117 0.418 0.000 1.103 233 I CA -0.694 60.866 61.300 0.433 0.000 1.049 233 I CB 2.369 40.553 38.000 0.307 0.000 1.232 233 I HN 0.576 nan 8.210 nan 0.000 0.429 234 S N 3.929 119.902 115.700 0.454 0.000 2.536 234 S HA 0.845 5.316 4.470 0.002 0.000 0.298 234 S C -0.896 173.829 174.600 0.209 0.000 1.083 234 S CA -0.673 57.691 58.200 0.272 0.000 0.995 234 S CB 1.776 65.156 63.200 0.300 0.000 1.058 234 S HN 0.767 nan 8.310 nan 0.000 0.488 235 H N -0.937 118.219 119.070 0.143 0.000 2.895 235 H HA 0.778 5.335 4.556 0.002 0.000 0.373 235 H C -0.713 174.653 175.328 0.063 0.000 1.174 235 H CA -1.070 55.029 56.048 0.085 0.000 1.144 235 H CB 1.246 31.034 29.762 0.044 0.000 1.793 235 H HN 0.821 nan 8.280 nan 0.000 0.551 236 A N 2.199 125.080 122.820 0.102 0.000 2.922 236 A HA 0.309 4.630 4.320 0.002 0.000 0.298 236 A C 0.006 177.505 177.584 -0.141 0.000 1.588 236 A CA 0.272 52.260 52.037 -0.082 0.000 1.288 236 A CB -1.527 17.280 19.000 -0.320 0.000 1.130 236 A HN 0.954 nan 8.150 nan 0.000 0.557 237 D N 0.829 121.325 120.400 0.160 0.000 2.697 237 D HA -0.171 4.471 4.640 0.002 0.000 0.235 237 D C -0.299 176.049 176.300 0.080 0.000 1.167 237 D CA 1.692 55.796 54.000 0.174 0.000 0.656 237 D CB -0.639 40.197 40.800 0.059 0.000 1.025 237 D HN 0.514 nan 8.370 nan 0.000 0.419 238 D N 0.319 120.798 120.400 0.132 0.000 3.100 238 D HA 0.080 4.721 4.640 0.002 0.000 0.350 238 D C 0.985 176.982 176.300 -0.505 0.000 1.310 238 D CA -0.148 53.770 54.000 -0.137 0.000 0.741 238 D CB -0.012 40.749 40.800 -0.065 0.000 1.248 238 D HN 0.506 nan 8.370 nan 0.000 0.527 239 E N 0.489 120.236 120.200 -0.754 0.000 2.171 239 E HA -0.235 4.116 4.350 0.002 0.000 0.197 239 E C 1.432 177.801 176.600 -0.385 0.000 0.997 239 E CA 1.174 57.075 56.400 -0.832 0.000 0.810 239 E CB 0.293 29.756 29.700 -0.395 0.000 0.738 239 E HN 0.455 nan 8.360 nan 0.000 0.467 240 E N -0.699 119.353 120.200 -0.247 0.000 2.070 240 E HA -0.198 4.153 4.350 0.002 0.000 0.197 240 E C 1.779 178.294 176.600 -0.142 0.000 1.004 240 E CA 1.937 58.244 56.400 -0.156 0.000 0.805 240 E CB 0.035 29.668 29.700 -0.111 0.000 0.744 240 E HN 0.295 nan 8.360 nan 0.000 0.451 241 T N 0.388 114.857 114.554 -0.143 0.000 2.857 241 T HA -0.045 4.306 4.350 0.002 0.000 0.266 241 T C 1.870 176.514 174.700 -0.093 0.000 1.048 241 T CA 0.980 63.022 62.100 -0.097 0.000 1.139 241 T CB -0.243 68.587 68.868 -0.064 0.000 0.874 241 T HN 0.302 nan 8.240 nan 0.000 0.455 242 A N 1.645 124.389 122.820 -0.128 0.000 1.883 242 A HA -0.033 4.288 4.320 0.002 0.000 0.217 242 A C 2.286 179.813 177.584 -0.094 0.000 1.186 242 A CA 1.332 53.333 52.037 -0.060 0.000 0.624 242 A CB -0.996 17.988 19.000 -0.027 0.000 0.822 242 A HN 0.472 nan 8.150 nan 0.000 0.444 243 L N -0.905 120.235 121.223 -0.137 0.000 2.191 243 L HA -0.190 4.151 4.340 0.002 0.000 0.212 243 L C 2.619 179.403 176.870 -0.143 0.000 1.103 243 L CA 1.645 56.396 54.840 -0.148 0.000 0.769 243 L CB -0.383 41.596 42.059 -0.134 0.000 0.908 243 L HN 0.618 nan 8.230 nan 0.000 0.438 244 E N 0.396 120.526 120.200 -0.116 0.000 2.046 244 E HA -0.247 4.104 4.350 0.002 0.000 0.190 244 E C 2.203 178.745 176.600 -0.098 0.000 0.982 244 E CA 0.888 57.229 56.400 -0.099 0.000 0.800 244 E CB 0.038 29.689 29.700 -0.081 0.000 0.756 244 E HN 0.281 nan 8.360 nan 0.000 0.449 245 L N 1.763 122.936 121.223 -0.083 0.000 2.141 245 L HA -0.143 4.198 4.340 0.002 0.000 0.209 245 L C 2.301 179.119 176.870 -0.087 0.000 1.094 245 L CA 1.811 56.616 54.840 -0.058 0.000 0.763 245 L CB -0.410 41.642 42.059 -0.013 0.000 0.908 245 L HN 0.011 nan 8.230 nan 0.000 0.437 246 K N -0.896 119.391 120.400 -0.188 0.000 2.057 246 K HA -0.267 4.054 4.320 0.002 0.000 0.207 246 K C 2.188 178.558 176.600 -0.382 0.000 1.049 246 K CA 1.863 57.873 56.287 -0.461 0.000 0.931 246 K CB -0.181 31.950 32.500 -0.616 0.000 0.714 246 K HN 0.572 nan 8.250 nan 0.000 0.440 247 Q N 0.310 119.972 119.800 -0.229 0.000 2.046 247 Q HA -0.147 4.194 4.340 0.002 0.000 0.200 247 Q C 2.103 178.048 176.000 -0.092 0.000 0.975 247 Q CA 1.677 57.391 55.803 -0.148 0.000 0.836 247 Q CB -0.063 28.605 28.738 -0.116 0.000 0.896 247 Q HN 0.363 nan 8.270 nan 0.000 0.428 248 M N 0.120 119.669 119.600 -0.086 0.000 2.144 248 M HA -0.205 4.277 4.480 0.002 0.000 0.260 248 M C 2.033 178.292 176.300 -0.068 0.000 1.067 248 M CA 1.417 56.670 55.300 -0.080 0.000 1.095 248 M CB -0.202 32.350 32.600 -0.079 0.000 1.365 248 M HN 0.302 nan 8.290 nan 0.000 0.406 249 I N 0.113 120.687 120.570 0.007 0.000 2.286 249 I HA -0.250 3.921 4.170 0.002 0.000 0.245 249 I C 2.355 178.571 176.117 0.165 0.000 1.104 249 I CA 1.312 62.694 61.300 0.136 0.000 1.397 249 I CB -0.554 37.657 38.000 0.351 0.000 1.072 249 I HN 0.377 nan 8.210 nan 0.000 0.417 250 E N 1.238 121.540 120.200 0.170 0.000 2.204 250 E HA -0.202 4.149 4.350 0.002 0.000 0.194 250 E C 1.682 178.309 176.600 0.044 0.000 0.989 250 E CA 0.958 57.456 56.400 0.163 0.000 0.824 250 E CB -0.286 29.500 29.700 0.144 0.000 0.756 250 E HN 0.579 nan 8.360 nan 0.000 0.477 251 E N 0.919 121.109 120.200 -0.016 0.000 2.028 251 E HA -0.087 4.264 4.350 0.002 0.000 0.190 251 E C 2.089 178.633 176.600 -0.094 0.000 0.984 251 E CA 1.624 57.993 56.400 -0.052 0.000 0.800 251 E CB -0.043 29.616 29.700 -0.069 0.000 0.758 251 E HN 0.186 nan 8.360 nan 0.000 0.448 252 T N 0.217 114.663 114.554 -0.180 0.000 2.812 252 T HA -0.066 4.285 4.350 0.002 0.000 0.264 252 T C 1.372 175.842 174.700 -0.383 0.000 1.042 252 T CA 1.011 62.904 62.100 -0.346 0.000 1.140 252 T CB -0.071 68.447 68.868 -0.584 0.000 0.870 252 T HN 0.212 nan 8.240 nan 0.000 0.445 253 H N -0.445 118.610 119.070 -0.025 0.000 2.705 253 H HA 0.368 4.925 4.556 0.002 0.000 0.269 253 H C 1.759 177.068 175.328 -0.031 0.000 0.998 253 H CA 0.399 56.421 56.048 -0.044 0.000 1.193 253 H CB 0.223 29.941 29.762 -0.074 0.000 1.485 253 H HN 0.479 nan 8.280 nan 0.000 0.521 254 G N 1.576 110.422 108.800 0.076 0.000 2.221 254 G HA2 -0.295 3.666 3.960 0.002 0.000 0.265 254 G HA3 -0.295 3.666 3.960 0.002 0.000 0.265 254 G C 0.202 175.136 174.900 0.056 0.000 1.041 254 G CA 0.340 45.474 45.100 0.055 0.000 0.807 254 G HN 0.396 nan 8.290 nan 0.000 0.502 255 C N -0.076 119.279 119.300 0.091 0.000 2.534 255 C HA 0.693 5.154 4.460 0.002 0.000 0.385 255 C C 1.907 176.941 174.990 0.074 0.000 1.264 255 C CA 0.566 59.572 59.018 -0.021 0.000 2.342 255 C CB 1.060 28.692 27.740 -0.180 0.000 2.564 255 C HN 0.845 nan 8.230 nan 0.000 0.603 256 T N -1.469 113.063 114.554 -0.037 0.000 2.969 256 T HA 0.193 4.544 4.350 0.002 0.000 0.258 256 T C 0.336 175.073 174.700 0.061 0.000 0.962 256 T CA -0.185 61.969 62.100 0.092 0.000 0.903 256 T CB 0.083 68.982 68.868 0.052 0.000 1.177 256 T HN 0.685 nan 8.240 nan 0.000 0.511 257 R N 0.664 121.052 120.500 -0.186 0.000 2.265 257 R HA 0.696 5.037 4.340 0.002 0.000 0.328 257 R C -1.599 174.477 176.300 -0.373 0.000 0.969 257 R CA -0.485 55.537 56.100 -0.130 0.000 0.832 257 R CB 0.884 31.132 30.300 -0.087 0.000 1.139 257 R HN 0.189 nan 8.270 nan 0.000 0.457 258 F N 1.770 121.785 119.950 0.107 0.000 2.603 258 F HA 0.490 5.018 4.527 0.002 0.000 0.317 258 F C -0.706 175.204 175.800 0.184 0.000 1.066 258 F CA -1.000 57.081 58.000 0.135 0.000 0.941 258 F CB 1.868 40.920 39.000 0.088 0.000 1.291 258 F HN 0.324 nan 8.300 nan 0.000 0.472 259 F N 4.011 124.126 119.950 0.275 0.000 2.745 259 F HA 0.592 5.120 4.527 0.002 0.000 0.343 259 F C -1.730 174.182 175.800 0.186 0.000 1.196 259 F CA -0.573 57.529 58.000 0.169 0.000 1.021 259 F CB 0.731 39.779 39.000 0.079 0.000 1.297 259 F HN 0.175 nan 8.300 nan 0.000 0.486 260 L N 4.355 125.502 121.223 -0.128 0.000 2.334 260 L HA 0.738 5.079 4.340 0.002 0.000 0.275 260 L C -0.100 176.716 176.870 -0.089 0.000 1.036 260 L CA -0.798 54.061 54.840 0.032 0.000 0.807 260 L CB 1.734 43.834 42.059 0.067 0.000 1.231 260 L HN 0.590 nan 8.230 nan 0.000 0.438 261 S N 0.310 116.041 115.700 0.051 0.000 2.567 261 S HA 0.324 4.795 4.470 0.002 0.000 0.270 261 S C -1.588 172.886 174.600 -0.210 0.000 1.152 261 S CA -0.755 57.435 58.200 -0.016 0.000 0.835 261 S CB 1.908 65.190 63.200 0.138 0.000 1.115 261 S HN 0.669 nan 8.310 nan 0.000 0.459 262 D N 1.605 121.857 120.400 -0.248 0.000 2.313 262 D HA 0.405 5.046 4.640 0.002 0.000 0.247 262 D C 0.049 176.275 176.300 -0.123 0.000 1.094 262 D CA -0.096 53.685 54.000 -0.364 0.000 0.925 262 D CB 0.543 41.258 40.800 -0.142 0.000 1.188 262 D HN 0.421 nan 8.370 nan 0.000 0.430 263 I N 1.324 121.857 120.570 -0.060 0.000 2.634 263 I HA 0.181 4.352 4.170 0.002 0.000 0.284 263 I C 1.467 177.609 176.117 0.041 0.000 1.124 263 I CA -0.134 61.190 61.300 0.040 0.000 1.417 263 I CB 0.594 38.663 38.000 0.115 0.000 1.396 263 I HN 0.343 nan 8.210 nan 0.000 0.571 264 G N 3.092 111.902 108.800 0.015 0.000 2.651 264 G HA2 0.117 4.078 3.960 0.002 0.000 0.260 264 G HA3 0.117 4.078 3.960 0.002 0.000 0.260 264 G C 0.760 175.632 174.900 -0.046 0.000 1.216 264 G CA -0.437 44.660 45.100 -0.005 0.000 0.913 264 G HN 0.673 nan 8.290 nan 0.000 0.535 265 S N 0.265 115.923 115.700 -0.070 0.000 2.368 265 S HA -0.102 4.369 4.470 0.002 0.000 0.224 265 S C 2.790 177.335 174.600 -0.092 0.000 1.029 265 S CA 1.278 59.396 58.200 -0.137 0.000 0.988 265 S CB -0.374 62.766 63.200 -0.100 0.000 0.838 265 S HN 0.804 nan 8.310 nan 0.000 0.462 266 A N 1.581 124.377 122.820 -0.041 0.000 1.877 266 A HA -0.038 4.283 4.320 0.002 0.000 0.216 266 A C 2.090 179.708 177.584 0.056 0.000 1.186 266 A CA 1.247 53.285 52.037 0.002 0.000 0.620 266 A CB -0.739 18.227 19.000 -0.056 0.000 0.822 266 A HN 0.469 nan 8.150 nan 0.000 0.443 267 I N -0.371 120.189 120.570 -0.016 0.000 2.252 267 I HA -0.175 3.996 4.170 0.002 0.000 0.245 267 I C 2.679 178.860 176.117 0.107 0.000 1.102 267 I CA 1.042 62.366 61.300 0.040 0.000 1.385 267 I CB -0.599 37.403 38.000 0.004 0.000 1.064 267 I HN 0.408 nan 8.210 nan 0.000 0.414 268 G N 0.558 109.388 108.800 0.050 0.000 2.450 268 G HA2 -0.244 3.717 3.960 0.002 0.000 0.220 268 G HA3 -0.244 3.717 3.960 0.002 0.000 0.220 268 G C 1.817 176.715 174.900 -0.003 0.000 1.130 268 G CA 0.767 45.911 45.100 0.073 0.000 0.760 268 G HN 0.494 nan 8.290 nan 0.000 0.557 269 A N -0.033 122.745 122.820 -0.069 0.000 2.070 269 A HA 0.025 4.346 4.320 0.002 0.000 0.220 269 A C 2.041 179.557 177.584 -0.114 0.000 1.159 269 A CA 1.909 53.859 52.037 -0.146 0.000 0.656 269 A CB -0.395 18.510 19.000 -0.159 0.000 0.800 269 A HN 0.499 nan 8.150 nan 0.000 0.453 270 H N -1.621 117.460 119.070 0.019 0.000 2.439 270 H HA 0.378 4.935 4.556 0.002 0.000 0.299 270 H C 2.387 177.805 175.328 0.149 0.000 1.033 270 H CA 0.975 57.079 56.048 0.094 0.000 1.348 270 H CB -0.053 29.771 29.762 0.103 0.000 1.449 270 H HN 0.434 nan 8.280 nan 0.000 0.544 271 A N 0.626 123.598 122.820 0.255 0.000 1.968 271 A HA 0.332 4.654 4.320 0.002 0.000 0.217 271 A C 1.363 179.054 177.584 0.178 0.000 1.169 271 A CA 1.116 53.298 52.037 0.242 0.000 0.638 271 A CB -0.791 18.324 19.000 0.191 0.000 0.812 271 A HN 0.609 nan 8.150 nan 0.000 0.446 272 G N -1.320 107.494 108.800 0.023 0.000 2.795 272 G HA2 -0.077 3.884 3.960 0.002 0.000 0.664 272 G HA3 -0.077 3.884 3.960 0.002 0.000 0.664 272 G C -2.783 172.043 174.900 -0.122 0.000 1.381 272 G CA -0.378 44.541 45.100 -0.301 0.000 0.853 272 G HN 0.466 nan 8.290 nan 0.000 0.545 273 P HA 0.358 nan 4.420 nan 0.000 0.270 273 P C 1.089 178.300 177.300 -0.147 0.000 1.223 273 P CA 1.740 64.629 63.100 -0.351 0.000 0.785 273 P CB 0.508 32.046 31.700 -0.270 0.000 0.923 274 G N 0.359 109.065 108.800 -0.157 0.000 2.153 274 G HA2 -0.200 3.761 3.960 0.002 0.000 0.252 274 G HA3 -0.200 3.761 3.960 0.002 0.000 0.252 274 G C 0.188 175.105 174.900 0.028 0.000 0.994 274 G CA 0.287 45.362 45.100 -0.041 0.000 0.698 274 G HN 0.679 nan 8.290 nan 0.000 0.521 275 T N 1.423 115.998 114.554 0.035 0.000 2.832 275 T HA 0.605 4.956 4.350 0.002 0.000 0.296 275 T C 0.274 175.060 174.700 0.142 0.000 0.968 275 T CA 0.097 62.274 62.100 0.129 0.000 1.107 275 T CB 1.337 70.296 68.868 0.152 0.000 0.916 275 T HN 0.244 nan 8.240 nan 0.000 0.517 276 I N 2.364 123.039 120.570 0.175 0.000 2.569 276 I HA 0.694 4.865 4.170 0.002 0.000 0.290 276 I C -0.206 176.018 176.117 0.179 0.000 1.088 276 I CA -0.963 60.435 61.300 0.163 0.000 1.047 276 I CB 1.409 39.475 38.000 0.109 0.000 1.237 276 I HN 0.719 nan 8.210 nan 0.000 0.421 277 A N 6.383 129.282 122.820 0.131 0.000 2.539 277 A HA 0.930 5.251 4.320 0.002 0.000 0.296 277 A C -1.340 176.075 177.584 -0.282 0.000 1.073 277 A CA -0.518 51.499 52.037 -0.032 0.000 0.700 277 A CB 2.256 21.213 19.000 -0.071 0.000 1.296 277 A HN 0.598 nan 8.150 nan 0.000 0.405 278 L N -1.345 119.603 121.223 -0.459 0.000 2.370 278 L HA 1.015 5.356 4.340 0.002 0.000 0.266 278 L C -1.175 175.321 176.870 -0.624 0.000 1.002 278 L CA -0.626 54.012 54.840 -0.336 0.000 0.818 278 L CB 1.111 43.202 42.059 0.053 0.000 1.325 278 L HN 0.441 nan 8.230 nan 0.000 0.418 279 F N 2.780 122.852 119.950 0.204 0.000 2.556 279 F HA 0.865 5.393 4.527 0.002 0.000 0.314 279 F C -0.421 175.455 175.800 0.127 0.000 1.106 279 F CA -0.556 57.447 58.000 0.004 0.000 0.911 279 F CB 1.985 40.923 39.000 -0.103 0.000 1.190 279 F HN 0.663 nan 8.300 nan 0.000 0.448 280 F N -0.144 119.840 119.950 0.058 0.000 2.741 280 F HA 0.749 5.277 4.527 0.002 0.000 0.311 280 F C -2.278 173.495 175.800 -0.045 0.000 1.149 280 F CA -1.644 56.354 58.000 -0.003 0.000 0.930 280 F CB 1.030 40.009 39.000 -0.034 0.000 1.312 280 F HN 0.252 nan 8.300 nan 0.000 0.450 281 L N 2.084 123.337 121.223 0.051 0.000 2.334 281 L HA 0.359 4.700 4.340 0.002 0.000 0.277 281 L C 0.485 177.420 176.870 0.108 0.000 1.075 281 L CA -0.717 54.093 54.840 -0.050 0.000 0.804 281 L CB 1.296 43.312 42.059 -0.072 0.000 1.174 281 L HN 0.826 nan 8.230 nan 0.000 0.438 282 N N 1.014 119.744 118.700 0.050 0.000 2.398 282 N HA -0.003 4.738 4.740 0.002 0.000 0.188 282 N C -0.182 175.372 175.510 0.074 0.000 1.122 282 N CA -0.023 53.102 53.050 0.124 0.000 0.866 282 N CB 0.261 38.812 38.487 0.107 0.000 0.970 282 N HN 0.515 nan 8.380 nan 0.000 0.462 283 K N 0.019 120.423 120.400 0.007 0.000 2.656 283 K HA 0.060 4.381 4.320 0.002 0.000 0.253 283 K C -1.752 174.816 176.600 -0.053 0.000 1.002 283 K CA -0.748 55.477 56.287 -0.103 0.000 0.880 283 K CB 0.541 32.782 32.500 -0.432 0.000 1.232 283 K HN -0.004 nan 8.250 nan 0.000 0.456 284 Y N 6.432 126.673 120.300 -0.099 0.000 2.683 284 Y HA 0.184 4.735 4.550 0.002 0.000 0.355 284 Y C -0.551 175.314 175.900 -0.058 0.000 1.199 284 Y CA -0.339 57.723 58.100 -0.063 0.000 1.654 284 Y CB -0.187 38.253 38.460 -0.034 0.000 1.361 284 Y HN 0.443 nan 8.280 nan 0.000 0.493 285 I N 5.938 126.345 120.570 -0.272 0.000 2.363 285 I HA 0.043 4.214 4.170 0.002 0.000 0.292 285 I C 0.200 176.043 176.117 -0.457 0.000 1.075 285 I CA -0.253 60.877 61.300 -0.283 0.000 1.333 285 I CB 0.619 38.592 38.000 -0.046 0.000 1.415 285 I HN 0.452 nan 8.210 nan 0.000 0.502 286 E N 7.991 127.813 120.200 -0.629 0.000 2.614 286 E HA 0.130 4.481 4.350 0.002 0.000 0.321 286 E C -0.128 176.353 176.600 -0.198 0.000 1.354 286 E CA 0.120 56.170 56.400 -0.582 0.000 1.469 286 E CB -0.531 28.897 29.700 -0.454 0.000 1.197 286 E HN 0.519 nan 8.360 nan 0.000 0.497 287 I N 0.000 120.514 120.570 -0.093 0.000 2.984 287 I HA 0.000 4.171 4.170 0.002 0.000 0.288 287 I CA 0.000 61.270 61.300 -0.050 0.000 1.566 287 I CB 0.000 37.950 38.000 -0.084 0.000 1.214 287 I HN 0.000 nan 8.210 nan 0.000 0.494