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 1h1m_1_B DATA FIRST_RESID 3 DATA SEQUENCE SSLIVEDAPD HVRPYVIRHY SHARAVTVDT QLYRFYVTGP SSGYAFTLMG DATA SEQUENCE TNAPHSDALG VLPHIHQKHY ENFYCNKGSF QLWAQSGNET QQTRVLSSGD DATA SEQUENCE YGSVPRNVTH TFQIQDPDTE MTGVIVPGGF EDLFYYLGTN ATDTTHTPYI DATA SEQUENCE PSXXXXSSTT GPDSSTISTL QSFDVYAELS FTPRTDTVNG TAPANTVWHT DATA SEQUENCE GANALASTAG DPYFIANGWG PKYLNSQYGY QIVAPFVTAT QAQDTNYTLS DATA SEQUENCE TISMSTTPST VTVPTWSFPG ACAFQVQEGR VVVQIGDYAA TELGSGDVAF DATA SEQUENCE IPGGVEFKYY SEAYFSKVLF VSSGSDGLDQ NLVNGGEEWS SVSFPADW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.710 174.600 0.183 0.000 1.055 3 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 3 S CB 0.000 63.057 63.200 -0.238 0.000 0.593 4 S N 4.202 120.040 115.700 0.229 0.000 2.499 4 S HA 0.502 4.972 4.470 0.001 0.000 0.279 4 S C 1.262 176.058 174.600 0.325 0.000 1.219 4 S CA -0.707 57.642 58.200 0.248 0.000 1.062 4 S CB 0.487 63.773 63.200 0.143 0.000 0.978 4 S HN 0.698 nan 8.310 nan 0.000 0.489 5 L N 4.600 125.945 121.223 0.202 0.000 2.275 5 L HA 0.099 4.440 4.340 0.001 0.000 0.215 5 L C 0.557 177.454 176.870 0.045 0.000 1.119 5 L CA 0.521 55.345 54.840 -0.025 0.000 0.790 5 L CB -0.102 41.906 42.059 -0.086 0.000 0.919 5 L HN 0.601 nan 8.230 nan 0.000 0.443 6 I N 1.377 121.998 120.570 0.084 0.000 2.496 6 I HA 0.123 4.293 4.170 0.001 0.000 0.285 6 I C 0.099 176.267 176.117 0.085 0.000 1.080 6 I CA 0.188 61.536 61.300 0.080 0.000 1.404 6 I CB 0.945 38.986 38.000 0.069 0.000 1.403 6 I HN -0.186 nan 8.210 nan 0.000 0.539 7 V N 3.957 123.925 119.914 0.090 0.000 3.001 7 V HA 0.550 4.670 4.120 0.001 0.000 0.314 7 V C 0.412 176.557 176.094 0.084 0.000 1.099 7 V CA -0.694 61.638 62.300 0.054 0.000 0.989 7 V CB 2.578 34.375 31.823 -0.043 0.000 1.040 7 V HN 0.616 nan 8.190 nan 0.000 0.434 8 E N 0.761 121.011 120.200 0.084 0.000 2.340 8 E HA 0.223 4.573 4.350 0.001 0.000 0.194 8 E C -0.485 176.207 176.600 0.152 0.000 0.996 8 E CA 0.644 57.130 56.400 0.143 0.000 0.869 8 E CB 0.464 30.251 29.700 0.145 0.000 0.835 8 E HN 0.966 nan 8.360 nan 0.000 0.493 9 D N -0.699 119.745 120.400 0.074 0.000 2.645 9 D HA 0.463 5.103 4.640 0.001 0.000 0.228 9 D C -1.009 175.232 176.300 -0.099 0.000 1.148 9 D CA -0.543 53.483 54.000 0.043 0.000 0.860 9 D CB 1.865 42.704 40.800 0.066 0.000 1.548 9 D HN 0.006 nan 8.370 nan 0.000 0.460 10 A N 1.694 124.433 122.820 -0.135 0.000 2.462 10 A HA 0.459 4.779 4.320 0.001 0.000 0.243 10 A C -2.164 175.166 177.584 -0.423 0.000 1.076 10 A CA -0.687 51.105 52.037 -0.408 0.000 0.773 10 A CB -0.294 18.570 19.000 -0.227 0.000 1.010 10 A HN 0.350 nan 8.150 nan 0.000 0.493 11 P HA 0.118 nan 4.420 nan 0.000 0.271 11 P C -0.193 176.940 177.300 -0.279 0.000 1.233 11 P CA -0.035 62.805 63.100 -0.433 0.000 0.789 11 P CB 0.475 31.805 31.700 -0.617 0.000 0.951 12 D N -0.625 119.727 120.400 -0.079 0.000 2.325 12 D HA -0.021 4.619 4.640 0.001 0.000 0.225 12 D C 0.375 176.722 176.300 0.077 0.000 1.096 12 D CA 0.402 54.401 54.000 -0.000 0.000 0.844 12 D CB -0.491 40.333 40.800 0.041 0.000 0.925 12 D HN 0.516 nan 8.370 nan 0.000 0.513 13 H N -2.885 116.117 119.070 -0.114 0.000 2.948 13 H HA 0.415 4.971 4.556 0.001 0.000 0.315 13 H C -1.354 173.929 175.328 -0.076 0.000 1.360 13 H CA -1.067 54.935 56.048 -0.077 0.000 1.125 13 H CB 0.452 30.202 29.762 -0.021 0.000 1.844 13 H HN -0.225 nan 8.280 nan 0.000 0.529 14 V N 2.378 122.262 119.914 -0.050 0.000 2.508 14 V HA 0.371 4.491 4.120 0.001 0.000 0.281 14 V C 0.355 176.479 176.094 0.050 0.000 1.041 14 V CA 0.189 62.488 62.300 -0.003 0.000 1.016 14 V CB 0.048 31.933 31.823 0.105 0.000 0.984 14 V HN 0.863 nan 8.190 nan 0.000 0.478 15 R N 4.107 124.671 120.500 0.106 0.000 2.709 15 R HA 0.528 4.868 4.340 0.001 0.000 0.270 15 R C -3.372 173.074 176.300 0.243 0.000 1.038 15 R CA -1.931 54.263 56.100 0.157 0.000 0.872 15 R CB 1.011 31.353 30.300 0.069 0.000 1.259 15 R HN 0.291 nan 8.270 nan 0.000 0.473 16 P HA 0.063 nan 4.420 nan 0.000 0.265 16 P C -1.549 175.683 177.300 -0.113 0.000 1.193 16 P CA 0.209 63.246 63.100 -0.104 0.000 0.765 16 P CB 0.080 31.581 31.700 -0.333 0.000 0.823 17 Y N 0.029 120.227 120.300 -0.170 0.000 2.624 17 Y HA 0.721 5.272 4.550 0.001 0.000 0.334 17 Y C -1.907 173.908 175.900 -0.141 0.000 1.155 17 Y CA -1.459 56.532 58.100 -0.182 0.000 1.046 17 Y CB 0.656 39.044 38.460 -0.120 0.000 1.316 17 Y HN 0.070 nan 8.280 nan 0.000 0.457 18 V N 3.774 123.713 119.914 0.041 0.000 2.604 18 V HA 0.551 4.671 4.120 0.001 0.000 0.305 18 V C -0.876 175.292 176.094 0.123 0.000 1.043 18 V CA -0.779 61.498 62.300 -0.039 0.000 0.888 18 V CB 1.854 33.628 31.823 -0.081 0.000 0.995 18 V HN 0.828 nan 8.190 nan 0.000 0.429 19 I N 4.634 125.260 120.570 0.093 0.000 2.466 19 I HA 0.595 4.765 4.170 0.001 0.000 0.289 19 I C -0.185 175.951 176.117 0.032 0.000 1.026 19 I CA -0.613 60.779 61.300 0.154 0.000 1.078 19 I CB 1.258 39.454 38.000 0.327 0.000 1.249 19 I HN 0.513 nan 8.210 nan 0.000 0.429 20 R N 5.291 125.834 120.500 0.073 0.000 2.531 20 R HA 0.220 4.560 4.340 0.001 0.000 0.273 20 R C -0.167 176.169 176.300 0.060 0.000 1.070 20 R CA -0.427 55.694 56.100 0.035 0.000 1.112 20 R CB 0.387 30.724 30.300 0.061 0.000 1.049 20 R HN 0.706 nan 8.270 nan 0.000 0.508 21 H N 2.035 121.006 119.070 -0.166 0.000 3.064 21 H HA -0.149 4.407 4.556 0.001 0.000 0.329 21 H C -0.018 175.281 175.328 -0.049 0.000 1.020 21 H CA 0.586 56.447 56.048 -0.311 0.000 1.402 21 H CB 0.234 29.743 29.762 -0.421 0.000 1.379 21 H HN 0.509 nan 8.280 nan 0.000 0.594 22 Y N 0.426 120.829 120.300 0.173 0.000 4.409 22 Y HA -0.305 4.245 4.550 0.000 0.000 0.228 22 Y C 0.875 176.941 175.900 0.277 0.000 1.108 22 Y CA 0.589 58.758 58.100 0.115 0.000 1.955 22 Y CB -2.351 36.081 38.460 -0.046 0.000 1.615 22 Y HN 0.392 nan 8.280 nan 0.000 0.665 23 S N 0.074 116.039 115.700 0.443 0.000 2.576 23 S HA -0.030 4.441 4.470 0.001 0.000 0.272 23 S C 1.572 176.369 174.600 0.329 0.000 1.352 23 S CA 0.011 58.466 58.200 0.426 0.000 1.021 23 S CB 0.565 63.965 63.200 0.334 0.000 0.887 23 S HN 0.621 nan 8.310 nan 0.000 0.542 24 H N 2.190 121.383 119.070 0.205 0.000 2.289 24 H HA -0.242 4.314 4.556 0.001 0.000 0.294 24 H C 1.382 176.727 175.328 0.029 0.000 1.095 24 H CA 1.789 57.863 56.048 0.042 0.000 1.256 24 H CB -0.458 29.306 29.762 0.004 0.000 1.359 24 H HN 0.897 nan 8.280 nan 0.000 0.487 25 A N 0.473 123.281 122.820 -0.019 0.000 2.745 25 A HA -0.270 4.050 4.320 0.001 0.000 0.296 25 A C 0.982 178.508 177.584 -0.096 0.000 1.500 25 A CA 1.570 53.561 52.037 -0.077 0.000 0.766 25 A CB -2.367 16.475 19.000 -0.264 0.000 1.030 25 A HN 0.823 nan 8.150 nan 0.000 0.489 26 R N -3.813 116.594 120.500 -0.156 0.000 3.525 26 R HA -0.214 4.127 4.340 0.001 0.000 0.276 26 R C 0.534 176.815 176.300 -0.032 0.000 1.116 26 R CA 0.820 56.888 56.100 -0.053 0.000 0.745 26 R CB -2.166 28.186 30.300 0.086 0.000 1.185 26 R HN 2.187 nan 8.270 nan 0.000 0.454 27 A N 0.427 122.957 122.820 -0.484 0.000 2.531 27 A HA 0.345 4.665 4.320 0.001 0.000 0.236 27 A C 0.668 178.280 177.584 0.048 0.000 1.062 27 A CA 0.463 52.373 52.037 -0.212 0.000 0.760 27 A CB 0.395 19.200 19.000 -0.325 0.000 0.995 27 A HN 0.532 nan 8.150 nan 0.000 0.501 28 V N 0.115 120.134 119.914 0.175 0.000 3.040 28 V HA 0.931 5.051 4.120 0.001 0.000 0.312 28 V C -0.092 176.110 176.094 0.179 0.000 1.115 28 V CA -0.078 62.337 62.300 0.192 0.000 0.998 28 V CB 1.654 33.638 31.823 0.269 0.000 1.042 28 V HN 1.324 nan 8.190 nan 0.000 0.433 29 T N -0.271 114.371 114.554 0.146 0.000 2.888 29 T HA 0.801 5.151 4.350 0.001 0.000 0.284 29 T C -0.674 174.118 174.700 0.154 0.000 1.017 29 T CA -0.730 61.464 62.100 0.156 0.000 1.022 29 T CB 1.611 70.538 68.868 0.099 0.000 1.013 29 T HN 1.064 nan 8.240 nan 0.000 0.465 30 V N 3.789 123.824 119.914 0.201 0.000 2.357 30 V HA 0.338 4.459 4.120 0.001 0.000 0.281 30 V C 0.012 176.177 176.094 0.119 0.000 1.015 30 V CA -0.435 61.953 62.300 0.146 0.000 0.827 30 V CB 0.077 32.027 31.823 0.212 0.000 1.018 30 V HN 1.153 nan 8.190 nan 0.000 0.432 31 D N 2.999 123.437 120.400 0.062 0.000 3.845 31 D HA -0.291 4.349 4.640 0.001 0.000 0.144 31 D C 1.656 177.981 176.300 0.042 0.000 0.889 31 D CA 2.260 56.284 54.000 0.041 0.000 1.096 31 D CB -0.752 40.064 40.800 0.027 0.000 0.515 31 D HN 0.744 nan 8.370 nan 0.000 0.525 32 T N -1.465 113.100 114.554 0.018 0.000 3.088 32 T HA 0.039 4.389 4.350 0.001 0.000 0.259 32 T C 0.935 175.601 174.700 -0.055 0.000 1.122 32 T CA 0.592 62.682 62.100 -0.017 0.000 1.095 32 T CB -0.023 68.804 68.868 -0.068 0.000 0.930 32 T HN 0.338 nan 8.240 nan 0.000 0.508 33 Q N 0.999 120.794 119.800 -0.007 0.000 2.314 33 Q HA 0.572 4.912 4.340 0.001 0.000 0.258 33 Q C -0.967 175.025 176.000 -0.013 0.000 0.954 33 Q CA -0.342 55.425 55.803 -0.060 0.000 0.890 33 Q CB 1.631 30.377 28.738 0.014 0.000 1.210 33 Q HN 0.383 nan 8.270 nan 0.000 0.410 34 L N 3.302 124.451 121.223 -0.123 0.000 2.325 34 L HA 0.441 4.781 4.340 0.001 0.000 0.281 34 L C -1.625 175.083 176.870 -0.271 0.000 1.004 34 L CA -0.755 54.050 54.840 -0.058 0.000 0.823 34 L CB 0.703 42.769 42.059 0.012 0.000 1.236 34 L HN 0.605 nan 8.230 nan 0.000 0.415 35 Y N 4.233 124.370 120.300 -0.272 0.000 2.360 35 Y HA 0.572 5.123 4.550 0.000 0.000 0.337 35 Y C -0.080 175.312 175.900 -0.846 0.000 1.039 35 Y CA -0.557 57.187 58.100 -0.594 0.000 1.109 35 Y CB 1.636 39.675 38.460 -0.701 0.000 1.201 35 Y HN 0.433 nan 8.280 nan 0.000 0.458 36 R N 2.864 122.819 120.500 -0.908 0.000 2.561 36 R HA 0.452 4.792 4.340 0.001 0.000 0.297 36 R C -1.809 173.781 176.300 -1.184 0.000 0.969 36 R CA -0.813 54.701 56.100 -0.976 0.000 0.879 36 R CB 1.325 31.110 30.300 -0.858 0.000 1.178 36 R HN 0.496 nan 8.270 nan 0.000 0.445 37 F N 3.439 123.182 119.950 -0.344 0.000 2.318 37 F HA 0.268 4.795 4.527 0.000 0.000 0.356 37 F C 0.451 176.178 175.800 -0.123 0.000 1.109 37 F CA -0.573 57.326 58.000 -0.168 0.000 1.234 37 F CB 0.238 39.235 39.000 -0.006 0.000 1.545 37 F HN 0.585 nan 8.300 nan 0.000 0.534 38 Y N 0.489 120.847 120.300 0.096 0.000 2.263 38 Y HA 0.042 4.593 4.550 0.000 0.000 0.292 38 Y C 0.958 176.958 175.900 0.167 0.000 1.130 38 Y CA 0.351 58.516 58.100 0.109 0.000 1.179 38 Y CB -0.091 38.402 38.460 0.054 0.000 0.998 38 Y HN 0.050 nan 8.280 nan 0.000 0.532 39 V N 0.529 120.608 119.914 0.276 0.000 2.588 39 V HA 0.417 4.537 4.120 0.001 0.000 0.304 39 V C -0.004 176.140 176.094 0.083 0.000 1.042 39 V CA -0.823 61.566 62.300 0.150 0.000 0.877 39 V CB 1.657 33.579 31.823 0.164 0.000 0.996 39 V HN 0.190 nan 8.190 nan 0.000 0.425 40 T N 0.946 115.471 114.554 -0.049 0.000 2.919 40 T HA 0.597 4.947 4.350 0.001 0.000 0.282 40 T C 1.361 175.949 174.700 -0.187 0.000 1.020 40 T CA 0.114 62.180 62.100 -0.055 0.000 0.994 40 T CB 1.658 70.505 68.868 -0.036 0.000 1.180 40 T HN 0.742 nan 8.240 nan 0.000 0.566 41 G N 0.876 109.595 108.800 -0.135 0.000 2.545 41 G HA2 -0.075 3.886 3.960 0.001 0.000 0.217 41 G HA3 -0.075 3.886 3.960 0.001 0.000 0.217 41 G C -0.935 173.505 174.900 -0.766 0.000 1.218 41 G CA 0.909 45.847 45.100 -0.270 0.000 0.787 41 G HN 0.639 nan 8.290 nan 0.000 0.571 42 P HA -0.121 nan 4.420 nan 0.000 0.216 42 P C 2.400 179.442 177.300 -0.430 0.000 1.153 42 P CA 2.331 65.157 63.100 -0.457 0.000 0.858 42 P CB -0.191 31.420 31.700 -0.148 0.000 0.789 43 S N -1.106 114.347 115.700 -0.412 0.000 2.428 43 S HA -0.068 4.402 4.470 0.001 0.000 0.230 43 S C 1.800 175.978 174.600 -0.702 0.000 1.014 43 S CA 1.286 59.188 58.200 -0.497 0.000 0.957 43 S CB -1.219 61.693 63.200 -0.481 0.000 0.784 43 S HN 0.218 nan 8.310 nan 0.000 0.499 44 S N -0.263 115.039 115.700 -0.663 0.000 2.554 44 S HA 0.494 4.964 4.470 0.001 0.000 0.226 44 S C 1.304 175.702 174.600 -0.337 0.000 0.980 44 S CA 0.332 58.184 58.200 -0.581 0.000 0.939 44 S CB -0.384 62.333 63.200 -0.805 0.000 0.832 44 S HN 1.475 nan 8.310 nan 0.000 0.486 45 G N 1.115 109.659 108.800 -0.426 0.000 2.249 45 G HA2 -0.333 3.627 3.960 0.001 0.000 0.273 45 G HA3 -0.333 3.627 3.960 0.001 0.000 0.273 45 G C 0.291 175.097 174.900 -0.156 0.000 1.036 45 G CA 0.204 45.129 45.100 -0.291 0.000 0.824 45 G HN 0.933 nan 8.290 nan 0.000 0.504 46 Y N -4.685 115.563 120.300 -0.087 0.000 4.907 46 Y HA -0.308 4.243 4.550 0.001 0.000 0.246 46 Y C 2.297 178.155 175.900 -0.070 0.000 0.968 46 Y CA 1.313 59.379 58.100 -0.057 0.000 1.961 46 Y CB -1.886 36.569 38.460 -0.007 0.000 1.487 46 Y HN 1.118 nan 8.280 nan 0.000 0.575 47 A N 0.314 123.066 122.820 -0.113 0.000 1.877 47 A HA 0.264 4.585 4.320 0.001 0.000 0.216 47 A C 0.555 178.111 177.584 -0.047 0.000 1.186 47 A CA 2.177 54.144 52.037 -0.117 0.000 0.620 47 A CB -0.339 18.499 19.000 -0.270 0.000 0.822 47 A HN 0.815 nan 8.150 nan 0.000 0.443 48 F N -5.070 114.885 119.950 0.009 0.000 2.719 48 F HA 0.610 5.138 4.527 0.001 0.000 0.309 48 F C -0.925 174.872 175.800 -0.005 0.000 1.138 48 F CA -1.030 56.948 58.000 -0.036 0.000 0.943 48 F CB 0.704 39.631 39.000 -0.122 0.000 1.304 48 F HN -0.265 nan 8.300 nan 0.000 0.445 49 T N 2.805 117.521 114.554 0.270 0.000 2.807 49 T HA 0.640 4.990 4.350 0.001 0.000 0.279 49 T C -1.330 173.510 174.700 0.235 0.000 0.993 49 T CA -0.461 61.773 62.100 0.223 0.000 0.970 49 T CB 1.449 70.442 68.868 0.208 0.000 0.950 49 T HN 0.798 nan 8.240 nan 0.000 0.441 50 L N 5.896 127.261 121.223 0.236 0.000 2.342 50 L HA 0.691 5.031 4.340 0.001 0.000 0.276 50 L C -0.640 176.335 176.870 0.174 0.000 0.997 50 L CA -0.719 54.224 54.840 0.173 0.000 0.838 50 L CB 0.712 42.871 42.059 0.167 0.000 1.224 50 L HN 0.714 nan 8.230 nan 0.000 0.416 51 M N 3.273 122.925 119.600 0.088 0.000 2.591 51 M HA 0.801 5.281 4.480 0.001 0.000 0.306 51 M C -0.424 175.840 176.300 -0.060 0.000 1.190 51 M CA -0.633 54.635 55.300 -0.052 0.000 0.889 51 M CB 1.949 34.469 32.600 -0.133 0.000 1.728 51 M HN 0.474 nan 8.290 nan 0.000 0.458 52 G N 0.794 109.484 108.800 -0.183 0.000 2.379 52 G HA2 0.655 4.615 3.960 0.001 0.000 0.327 52 G HA3 0.655 4.615 3.960 0.001 0.000 0.327 52 G C -1.231 173.470 174.900 -0.332 0.000 1.145 52 G CA -0.487 44.564 45.100 -0.082 0.000 0.905 52 G HN 0.726 nan 8.290 nan 0.000 0.466 53 T N 1.970 116.315 114.554 -0.349 0.000 2.809 53 T HA 0.386 4.737 4.350 0.001 0.000 0.284 53 T C -0.349 174.182 174.700 -0.282 0.000 0.992 53 T CA -0.536 61.206 62.100 -0.595 0.000 0.957 53 T CB 1.113 69.467 68.868 -0.857 0.000 0.942 53 T HN 0.486 nan 8.240 nan 0.000 0.439 54 N N 1.498 120.095 118.700 -0.171 0.000 2.405 54 N HA 0.819 5.559 4.740 0.001 0.000 0.299 54 N C -0.863 174.580 175.510 -0.112 0.000 1.075 54 N CA -0.518 52.552 53.050 0.033 0.000 0.884 54 N CB 1.719 40.356 38.487 0.251 0.000 1.194 54 N HN 0.864 nan 8.380 nan 0.000 0.491 55 A N 1.578 124.253 122.820 -0.241 0.000 2.599 55 A HA 0.649 4.969 4.320 0.001 0.000 0.294 55 A C -2.981 174.198 177.584 -0.674 0.000 1.055 55 A CA -1.035 50.635 52.037 -0.612 0.000 0.683 55 A CB 1.353 20.189 19.000 -0.273 0.000 1.278 55 A HN 0.456 nan 8.150 nan 0.000 0.412 56 P HA 0.299 nan 4.420 nan 0.000 0.282 56 P C -0.501 176.771 177.300 -0.047 0.000 1.287 56 P CA -0.202 62.720 63.100 -0.296 0.000 0.792 56 P CB 0.410 31.996 31.700 -0.190 0.000 1.163 57 H N -0.247 118.825 119.070 0.004 0.000 2.972 57 H HA 0.255 4.811 4.556 0.001 0.000 0.343 57 H C -0.431 174.915 175.328 0.030 0.000 1.054 57 H CA 0.827 56.900 56.048 0.041 0.000 1.412 57 H CB 0.140 29.936 29.762 0.056 0.000 1.385 57 H HN 0.256 nan 8.280 nan 0.000 0.600 58 S N 2.434 117.740 115.700 -0.657 0.000 2.548 58 S HA 0.184 4.654 4.470 0.001 0.000 0.286 58 S C -0.115 174.133 174.600 -0.587 0.000 1.098 58 S CA -0.880 57.041 58.200 -0.465 0.000 0.930 58 S CB 1.160 64.249 63.200 -0.185 0.000 1.070 58 S HN 0.813 nan 8.310 nan 0.000 0.480 59 D N 2.089 122.338 120.400 -0.252 0.000 2.349 59 D HA 0.300 4.941 4.640 0.001 0.000 0.224 59 D C 0.379 176.650 176.300 -0.048 0.000 1.029 59 D CA 0.434 54.391 54.000 -0.072 0.000 0.879 59 D CB 0.396 41.224 40.800 0.045 0.000 0.906 59 D HN 0.533 nan 8.370 nan 0.000 0.528 60 A N 0.098 122.872 122.820 -0.077 0.000 2.423 60 A HA 0.558 4.878 4.320 0.001 0.000 0.304 60 A C -0.058 177.480 177.584 -0.076 0.000 1.104 60 A CA -0.658 51.340 52.037 -0.065 0.000 0.757 60 A CB 1.182 20.145 19.000 -0.061 0.000 1.313 60 A HN 0.059 nan 8.150 nan 0.000 0.423 61 L N 0.857 122.016 121.223 -0.106 0.000 2.536 61 L HA 0.073 4.413 4.340 0.001 0.000 0.294 61 L C 1.684 178.437 176.870 -0.195 0.000 1.257 61 L CA 0.601 55.348 54.840 -0.155 0.000 0.850 61 L CB 0.342 42.271 42.059 -0.217 0.000 1.105 61 L HN 0.981 nan 8.230 nan 0.000 0.517 62 G N 1.486 110.065 108.800 -0.369 0.000 2.880 62 G HA2 0.267 4.227 3.960 0.001 0.000 0.209 62 G HA3 0.267 4.227 3.960 0.001 0.000 0.209 62 G C 0.007 174.603 174.900 -0.507 0.000 1.157 62 G CA 0.392 45.213 45.100 -0.465 0.000 0.779 62 G HN 0.380 nan 8.290 nan 0.000 0.539 63 V N -0.641 118.989 119.914 -0.472 0.000 3.174 63 V HA 0.394 4.515 4.120 0.001 0.000 0.280 63 V C -1.340 174.668 176.094 -0.144 0.000 1.554 63 V CA -1.110 61.061 62.300 -0.214 0.000 1.016 63 V CB 1.735 33.508 31.823 -0.083 0.000 1.197 63 V HN 0.052 nan 8.190 nan 0.000 0.453 64 L N 5.118 126.303 121.223 -0.063 0.000 2.417 64 L HA 0.444 4.785 4.340 0.001 0.000 0.268 64 L C -2.124 174.755 176.870 0.015 0.000 1.158 64 L CA -1.544 53.268 54.840 -0.047 0.000 0.819 64 L CB 1.201 43.236 42.059 -0.040 0.000 1.112 64 L HN 0.518 nan 8.230 nan 0.000 0.458 65 P HA 0.040 nan 4.420 nan 0.000 0.265 65 P C -1.198 176.009 177.300 -0.156 0.000 1.193 65 P CA 0.449 63.426 63.100 -0.206 0.000 0.765 65 P CB 0.357 31.948 31.700 -0.181 0.000 0.823 66 H N 1.245 120.071 119.070 -0.406 0.000 2.948 66 H HA 0.627 5.183 4.556 0.001 0.000 0.315 66 H C -1.511 173.575 175.328 -0.403 0.000 1.360 66 H CA -0.953 54.896 56.048 -0.331 0.000 1.125 66 H CB 0.851 30.447 29.762 -0.278 0.000 1.844 66 H HN 0.219 nan 8.280 nan 0.000 0.529 67 I N 1.065 121.564 120.570 -0.119 0.000 2.828 67 I HA 0.241 4.412 4.170 0.001 0.000 0.302 67 I C -0.735 175.367 176.117 -0.025 0.000 1.101 67 I CA -0.798 60.457 61.300 -0.075 0.000 1.031 67 I CB 2.330 40.334 38.000 0.008 0.000 1.231 67 I HN 0.529 nan 8.210 nan 0.000 0.427 68 H N 5.402 124.706 119.070 0.391 0.000 2.466 68 H HA 0.316 4.872 4.556 0.001 0.000 0.338 68 H C -0.531 174.954 175.328 0.262 0.000 1.091 68 H CA -0.528 55.762 56.048 0.402 0.000 1.207 68 H CB 1.976 31.944 29.762 0.343 0.000 1.466 68 H HN 0.577 nan 8.280 nan 0.000 0.493 69 Q N 1.046 121.065 119.800 0.364 0.000 2.354 69 Q HA 0.053 4.394 4.340 0.001 0.000 0.203 69 Q C 0.589 176.693 176.000 0.172 0.000 0.933 69 Q CA 0.738 56.631 55.803 0.151 0.000 0.901 69 Q CB 0.617 29.357 28.738 0.004 0.000 1.007 69 Q HN 0.469 nan 8.270 nan 0.000 0.495 70 K N -0.700 119.855 120.400 0.260 0.000 2.477 70 K HA 0.173 4.494 4.320 0.001 0.000 0.208 70 K C -0.691 175.886 176.600 -0.038 0.000 1.117 70 K CA 0.006 56.354 56.287 0.101 0.000 1.039 70 K CB 0.963 33.498 32.500 0.059 0.000 0.937 70 K HN 0.076 nan 8.250 nan 0.000 0.570 71 H N -0.957 118.212 119.070 0.165 0.000 2.572 71 H HA 0.249 4.805 4.556 0.001 0.000 0.359 71 H C -1.618 173.759 175.328 0.082 0.000 1.134 71 H CA -0.684 55.401 56.048 0.060 0.000 1.187 71 H CB 1.221 30.881 29.762 -0.169 0.000 1.597 71 H HN -0.089 nan 8.280 nan 0.000 0.524 72 Y N 1.396 121.738 120.300 0.069 0.000 2.328 72 Y HA 0.297 4.848 4.550 0.001 0.000 0.337 72 Y C -0.211 175.666 175.900 -0.038 0.000 1.008 72 Y CA -0.880 57.261 58.100 0.068 0.000 1.129 72 Y CB 0.953 39.518 38.460 0.175 0.000 1.185 72 Y HN 0.669 nan 8.280 nan 0.000 0.476 73 E N 4.297 124.652 120.200 0.259 0.000 2.179 73 E HA 0.362 4.713 4.350 0.001 0.000 0.275 73 E C -1.218 175.476 176.600 0.157 0.000 0.945 73 E CA -0.607 55.817 56.400 0.040 0.000 0.792 73 E CB 0.667 30.334 29.700 -0.054 0.000 1.125 73 E HN 0.616 nan 8.360 nan 0.000 0.397 74 N N 3.623 122.324 118.700 0.001 0.000 2.354 74 N HA 0.292 5.032 4.740 0.001 0.000 0.287 74 N C -1.467 174.013 175.510 -0.050 0.000 1.016 74 N CA -0.417 52.714 53.050 0.134 0.000 0.871 74 N CB 1.060 39.731 38.487 0.306 0.000 1.299 74 N HN 0.284 nan 8.380 nan 0.000 0.482 75 F N 2.127 122.108 119.950 0.050 0.000 2.411 75 F HA 0.316 4.844 4.527 0.001 0.000 0.352 75 F C -0.176 175.818 175.800 0.323 0.000 1.123 75 F CA -0.729 57.367 58.000 0.159 0.000 1.044 75 F CB 0.845 39.958 39.000 0.189 0.000 1.135 75 F HN 0.377 nan 8.300 nan 0.000 0.461 76 Y N 3.445 123.976 120.300 0.386 0.000 2.350 76 Y HA 0.462 5.012 4.550 0.001 0.000 0.338 76 Y C -0.809 175.345 175.900 0.423 0.000 0.961 76 Y CA -1.550 56.781 58.100 0.385 0.000 1.100 76 Y CB 1.354 40.007 38.460 0.321 0.000 1.179 76 Y HN 0.685 nan 8.280 nan 0.000 0.454 77 C N 7.265 126.514 119.300 -0.085 0.000 2.256 77 C HA 0.248 4.708 4.460 0.001 0.000 0.333 77 C C 1.371 176.288 174.990 -0.121 0.000 1.183 77 C CA -0.251 58.818 59.018 0.085 0.000 1.692 77 C CB -1.596 26.093 27.740 -0.084 0.000 2.274 77 C HN 1.103 nan 8.230 nan 0.000 0.509 78 N N 3.660 122.448 118.700 0.146 0.000 2.171 78 N HA 0.001 4.741 4.740 0.001 0.000 0.184 78 N C 0.253 175.853 175.510 0.150 0.000 1.021 78 N CA 1.355 54.521 53.050 0.194 0.000 0.854 78 N CB 0.181 38.815 38.487 0.244 0.000 0.994 78 N HN 0.892 nan 8.380 nan 0.000 0.426 79 K N -3.427 117.075 120.400 0.169 0.000 2.578 79 K HA 0.556 4.876 4.320 0.001 0.000 0.287 79 K C 0.208 176.908 176.600 0.166 0.000 1.010 79 K CA -0.749 55.631 56.287 0.155 0.000 0.889 79 K CB 1.024 33.631 32.500 0.179 0.000 1.514 79 K HN 0.053 nan 8.250 nan 0.000 0.424 80 G N 0.662 109.545 108.800 0.138 0.000 2.547 80 G HA2 -0.084 3.876 3.960 0.001 0.000 0.271 80 G HA3 -0.084 3.876 3.960 0.001 0.000 0.271 80 G C -0.560 174.409 174.900 0.115 0.000 1.209 80 G CA 0.179 45.363 45.100 0.141 0.000 0.959 80 G HN 1.848 nan 8.290 nan 0.000 0.563 81 S N -1.241 114.550 115.700 0.153 0.000 2.565 81 S HA 0.813 5.284 4.470 0.001 0.000 0.274 81 S C -0.899 173.820 174.600 0.199 0.000 1.144 81 S CA 0.083 58.327 58.200 0.072 0.000 0.849 81 S CB 2.024 65.233 63.200 0.015 0.000 1.103 81 S HN 2.346 nan 8.310 nan 0.000 0.455 82 F N -0.944 119.051 119.950 0.075 0.000 2.641 82 F HA 0.756 5.284 4.527 0.001 0.000 0.308 82 F C -0.865 174.944 175.800 0.015 0.000 1.105 82 F CA -1.009 57.045 58.000 0.090 0.000 0.964 82 F CB 1.539 40.620 39.000 0.136 0.000 1.294 82 F HN 0.789 nan 8.300 nan 0.000 0.442 83 Q N 2.368 122.253 119.800 0.142 0.000 2.261 83 Q HA 0.622 4.962 4.340 0.001 0.000 0.252 83 Q C -1.776 174.163 176.000 -0.100 0.000 0.915 83 Q CA -0.863 54.797 55.803 -0.238 0.000 0.915 83 Q CB 1.637 30.047 28.738 -0.546 0.000 1.204 83 Q HN 0.830 nan 8.270 nan 0.000 0.421 84 L N 4.729 125.760 121.223 -0.320 0.000 2.341 84 L HA 0.595 4.936 4.340 0.001 0.000 0.278 84 L C -1.782 174.947 176.870 -0.235 0.000 1.005 84 L CA -0.221 54.569 54.840 -0.085 0.000 0.818 84 L CB 1.149 43.171 42.059 -0.063 0.000 1.259 84 L HN 0.683 nan 8.230 nan 0.000 0.418 85 W N 4.889 126.223 121.300 0.057 0.000 2.627 85 W HA 0.818 5.479 4.660 0.000 0.000 0.339 85 W C -0.567 176.039 176.519 0.144 0.000 1.058 85 W CA -1.055 56.364 57.345 0.123 0.000 1.223 85 W CB 2.231 31.838 29.460 0.246 0.000 1.389 85 W HN 0.741 nan 8.180 nan 0.000 0.541 86 A N 2.328 125.402 122.820 0.424 0.000 2.540 86 A HA 0.525 4.845 4.320 0.001 0.000 0.297 86 A C -1.543 176.194 177.584 0.256 0.000 1.056 86 A CA -0.613 51.571 52.037 0.245 0.000 0.700 86 A CB 2.359 21.438 19.000 0.132 0.000 1.280 86 A HN 0.595 nan 8.150 nan 0.000 0.398 87 Q N 1.028 120.926 119.800 0.164 0.000 2.289 87 Q HA 0.591 4.931 4.340 0.001 0.000 0.270 87 Q C -1.295 174.755 176.000 0.083 0.000 1.038 87 Q CA -0.310 55.602 55.803 0.183 0.000 0.812 87 Q CB 2.037 30.985 28.738 0.349 0.000 1.300 87 Q HN 0.873 nan 8.270 nan 0.000 0.427 88 S N 2.867 118.608 115.700 0.068 0.000 2.422 88 S HA 0.664 5.135 4.470 0.001 0.000 0.308 88 S C 0.662 175.290 174.600 0.047 0.000 1.097 88 S CA 0.782 59.004 58.200 0.037 0.000 1.099 88 S CB 0.478 63.693 63.200 0.025 0.000 0.976 88 S HN 1.027 nan 8.310 nan 0.000 0.471 89 G N 5.497 114.320 108.800 0.039 0.000 2.629 89 G HA2 -0.394 3.566 3.960 0.001 0.000 0.313 89 G HA3 -0.394 3.566 3.960 0.001 0.000 0.313 89 G C 0.367 175.298 174.900 0.053 0.000 1.217 89 G CA 0.825 45.948 45.100 0.038 0.000 0.994 89 G HN 1.218 nan 8.290 nan 0.000 0.549 90 N N 1.569 120.295 118.700 0.044 0.000 2.214 90 N HA 0.270 5.010 4.740 0.001 0.000 0.214 90 N C 0.405 175.942 175.510 0.045 0.000 1.132 90 N CA 0.854 53.930 53.050 0.044 0.000 0.856 90 N CB 0.273 38.778 38.487 0.031 0.000 1.020 90 N HN 0.817 nan 8.380 nan 0.000 0.509 91 E N 0.130 120.361 120.200 0.052 0.000 2.392 91 E HA 0.121 4.472 4.350 0.001 0.000 0.256 91 E C -0.286 176.352 176.600 0.064 0.000 1.145 91 E CA -0.113 56.319 56.400 0.053 0.000 0.929 91 E CB 0.454 30.188 29.700 0.057 0.000 0.998 91 E HN 0.103 nan 8.360 nan 0.000 0.442 92 T N 2.312 116.900 114.554 0.057 0.000 2.908 92 T HA -0.085 4.266 4.350 0.001 0.000 0.301 92 T C 0.164 174.914 174.700 0.083 0.000 1.019 92 T CA 0.225 62.357 62.100 0.054 0.000 1.152 92 T CB 0.439 69.332 68.868 0.040 0.000 0.966 92 T HN 0.342 nan 8.240 nan 0.000 0.540 93 Q N 2.504 122.356 119.800 0.088 0.000 2.337 93 Q HA 0.059 4.399 4.340 0.001 0.000 0.270 93 Q C -0.482 175.591 176.000 0.122 0.000 1.002 93 Q CA -0.148 55.745 55.803 0.149 0.000 0.888 93 Q CB 0.452 29.268 28.738 0.129 0.000 1.222 93 Q HN 0.494 nan 8.270 nan 0.000 0.400 94 Q N 2.051 121.947 119.800 0.161 0.000 2.342 94 Q HA 0.447 4.787 4.340 0.001 0.000 0.267 94 Q C -1.020 174.938 176.000 -0.070 0.000 1.038 94 Q CA -0.354 55.479 55.803 0.049 0.000 0.832 94 Q CB 2.377 31.231 28.738 0.193 0.000 1.323 94 Q HN 0.715 nan 8.270 nan 0.000 0.448 95 T N 1.627 115.953 114.554 -0.381 0.000 2.916 95 T HA 0.707 5.058 4.350 0.001 0.000 0.305 95 T C -1.280 172.820 174.700 -1.000 0.000 1.119 95 T CA -0.646 61.039 62.100 -0.691 0.000 1.008 95 T CB 1.006 69.369 68.868 -0.842 0.000 1.129 95 T HN 0.380 nan 8.240 nan 0.000 0.480 96 R N 2.376 122.157 120.500 -1.198 0.000 2.771 96 R HA 0.584 4.924 4.340 0.001 0.000 0.274 96 R C -1.368 174.438 176.300 -0.823 0.000 0.987 96 R CA -0.743 54.570 56.100 -1.313 0.000 0.908 96 R CB 1.901 30.893 30.300 -2.180 0.000 1.213 96 R HN 0.482 nan 8.270 nan 0.000 0.468 97 V N 3.640 123.254 119.914 -0.500 0.000 2.364 97 V HA 0.288 4.409 4.120 0.001 0.000 0.272 97 V C -0.115 175.964 176.094 -0.024 0.000 1.036 97 V CA -0.706 61.444 62.300 -0.249 0.000 0.880 97 V CB 1.113 32.861 31.823 -0.125 0.000 0.991 97 V HN 0.412 nan 8.190 nan 0.000 0.460 98 L N 5.601 126.662 121.223 -0.271 0.000 2.292 98 L HA 0.566 4.906 4.340 0.001 0.000 0.284 98 L C 0.654 177.395 176.870 -0.215 0.000 1.065 98 L CA 0.815 55.551 54.840 -0.172 0.000 0.806 98 L CB 1.664 43.380 42.059 -0.572 0.000 1.175 98 L HN 0.857 nan 8.230 nan 0.000 0.431 99 S N 0.281 115.963 115.700 -0.030 0.000 2.801 99 S HA 0.567 5.037 4.470 0.001 0.000 0.312 99 S C -0.072 174.509 174.600 -0.033 0.000 1.112 99 S CA -0.909 57.262 58.200 -0.050 0.000 0.943 99 S CB 0.955 64.118 63.200 -0.061 0.000 1.269 99 S HN 0.399 nan 8.310 nan 0.000 0.558 100 S N 0.624 116.321 115.700 -0.005 0.000 2.575 100 S HA 0.424 4.894 4.470 0.001 0.000 0.295 100 S C 1.380 175.971 174.600 -0.015 0.000 1.267 100 S CA 0.771 58.970 58.200 -0.000 0.000 1.074 100 S CB -0.406 62.822 63.200 0.046 0.000 0.829 100 S HN 1.813 nan 8.310 nan 0.000 0.497 101 G N 3.248 111.965 108.800 -0.138 0.000 2.199 101 G HA2 -0.201 3.760 3.960 0.001 0.000 0.254 101 G HA3 -0.201 3.760 3.960 0.001 0.000 0.254 101 G C -0.292 174.548 174.900 -0.101 0.000 0.982 101 G CA -0.021 45.034 45.100 -0.075 0.000 0.632 101 G HN 0.632 nan 8.290 nan 0.000 0.529 102 D N -0.635 119.679 120.400 -0.143 0.000 2.329 102 D HA 0.619 5.260 4.640 0.001 0.000 0.246 102 D C -0.270 176.044 176.300 0.024 0.000 1.111 102 D CA 0.123 54.133 54.000 0.018 0.000 0.941 102 D CB 1.078 41.969 40.800 0.152 0.000 1.169 102 D HN 0.288 nan 8.370 nan 0.000 0.441 103 Y N -0.706 119.604 120.300 0.016 0.000 2.457 103 Y HA 0.538 5.089 4.550 0.001 0.000 0.343 103 Y C -0.657 175.273 175.900 0.049 0.000 0.994 103 Y CA -0.855 57.189 58.100 -0.093 0.000 1.031 103 Y CB 1.918 39.932 38.460 -0.743 0.000 1.246 103 Y HN 0.349 nan 8.280 nan 0.000 0.449 104 G N 2.936 111.295 108.800 -0.734 0.000 2.544 104 G HA2 0.475 4.435 3.960 0.001 0.000 0.313 104 G HA3 0.475 4.435 3.960 0.001 0.000 0.313 104 G C -1.527 172.713 174.900 -1.101 0.000 1.316 104 G CA -0.812 43.834 45.100 -0.757 0.000 0.944 104 G HN 0.610 nan 8.290 nan 0.000 0.489 105 S N 0.583 115.550 115.700 -1.221 0.000 2.462 105 S HA 0.558 5.028 4.470 0.001 0.000 0.294 105 S C -0.286 174.015 174.600 -0.498 0.000 1.144 105 S CA -0.474 57.279 58.200 -0.744 0.000 1.088 105 S CB 1.201 63.713 63.200 -1.147 0.000 1.009 105 S HN 0.484 nan 8.310 nan 0.000 0.484 106 V N 8.078 127.882 119.914 -0.183 0.000 2.320 106 V HA 0.346 4.466 4.120 0.001 0.000 0.268 106 V C -2.319 173.488 176.094 -0.478 0.000 1.021 106 V CA -1.780 60.342 62.300 -0.297 0.000 0.813 106 V CB 0.813 32.474 31.823 -0.271 0.000 1.054 106 V HN 0.664 nan 8.190 nan 0.000 0.444 107 P HA 0.120 nan 4.420 nan 0.000 0.271 107 P C 0.217 177.260 177.300 -0.428 0.000 1.238 107 P CA -0.183 62.276 63.100 -1.067 0.000 0.794 107 P CB 0.557 31.895 31.700 -0.603 0.000 0.959 108 R N 1.403 121.744 120.500 -0.265 0.000 2.697 108 R HA -0.003 4.338 4.340 0.001 0.000 0.265 108 R C 0.449 176.729 176.300 -0.033 0.000 1.009 108 R CA 0.400 56.482 56.100 -0.029 0.000 1.099 108 R CB -0.627 29.695 30.300 0.037 0.000 0.965 108 R HN 0.489 nan 8.270 nan 0.000 0.428 109 N N -0.699 118.013 118.700 0.019 0.000 2.780 109 N HA -0.149 4.592 4.740 0.001 0.000 0.248 109 N C -1.562 173.936 175.510 -0.020 0.000 1.102 109 N CA 0.798 53.843 53.050 -0.007 0.000 0.697 109 N CB -0.896 37.578 38.487 -0.021 0.000 1.028 109 N HN 0.220 nan 8.380 nan 0.000 0.554 110 V N 0.711 120.615 119.914 -0.017 0.000 2.444 110 V HA 0.327 4.447 4.120 0.001 0.000 0.294 110 V C 0.627 176.733 176.094 0.020 0.000 1.022 110 V CA -0.601 61.683 62.300 -0.027 0.000 0.850 110 V CB 2.049 33.820 31.823 -0.088 0.000 0.992 110 V HN 0.148 nan 8.190 nan 0.000 0.426 111 T N 6.152 120.656 114.554 -0.083 0.000 2.916 111 T HA 0.371 4.722 4.350 0.001 0.000 0.303 111 T C -0.246 174.251 174.700 -0.339 0.000 1.025 111 T CA 0.172 62.090 62.100 -0.304 0.000 1.142 111 T CB -0.159 68.405 68.868 -0.506 0.000 0.947 111 T HN 0.930 nan 8.240 nan 0.000 0.544 112 H N -0.331 118.370 119.070 -0.615 0.000 3.014 112 H HA 0.754 5.310 4.556 0.001 0.000 0.337 112 H C -0.999 174.110 175.328 -0.364 0.000 1.320 112 H CA -0.868 54.934 56.048 -0.410 0.000 1.128 112 H CB 1.706 31.338 29.762 -0.217 0.000 1.862 112 H HN 0.641 nan 8.280 nan 0.000 0.536 113 T N 0.345 114.897 114.554 -0.002 0.000 2.739 113 T HA 0.577 4.927 4.350 0.001 0.000 0.303 113 T C -1.876 173.057 174.700 0.389 0.000 1.389 113 T CA -0.551 61.583 62.100 0.056 0.000 1.001 113 T CB 1.354 70.160 68.868 -0.103 0.000 1.436 113 T HN 0.620 nan 8.240 nan 0.000 0.500 114 F N 0.106 120.247 119.950 0.319 0.000 2.664 114 F HA 0.867 5.394 4.527 0.001 0.000 0.317 114 F C -0.919 175.137 175.800 0.428 0.000 1.108 114 F CA -1.067 57.179 58.000 0.409 0.000 0.957 114 F CB 1.832 40.961 39.000 0.216 0.000 1.365 114 F HN 0.718 nan 8.300 nan 0.000 0.475 115 Q N 1.693 121.875 119.800 0.637 0.000 2.289 115 Q HA 0.498 4.838 4.340 0.001 0.000 0.270 115 Q C -1.841 174.406 176.000 0.413 0.000 1.038 115 Q CA -0.857 55.189 55.803 0.405 0.000 0.812 115 Q CB 2.321 31.304 28.738 0.409 0.000 1.300 115 Q HN 0.726 nan 8.270 nan 0.000 0.427 116 I N 3.874 124.615 120.570 0.285 0.000 2.416 116 I HA 0.037 4.207 4.170 0.001 0.000 0.288 116 I C 0.835 177.051 176.117 0.165 0.000 1.051 116 I CA 0.637 62.087 61.300 0.248 0.000 1.375 116 I CB 1.254 39.336 38.000 0.137 0.000 1.407 116 I HN 0.910 nan 8.210 nan 0.000 0.516 117 Q N 4.201 124.146 119.800 0.241 0.000 2.263 117 Q HA 0.054 4.395 4.340 0.001 0.000 0.196 117 Q C -0.090 176.109 176.000 0.332 0.000 0.965 117 Q CA 0.425 56.398 55.803 0.284 0.000 0.851 117 Q CB 0.668 29.524 28.738 0.197 0.000 0.948 117 Q HN 0.587 nan 8.270 nan 0.000 0.516 118 D N -0.179 120.356 120.400 0.225 0.000 2.277 118 D HA 0.167 4.807 4.640 0.001 0.000 0.250 118 D C -1.963 174.452 176.300 0.191 0.000 1.032 118 D CA -1.943 52.165 54.000 0.181 0.000 0.947 118 D CB 1.540 42.421 40.800 0.136 0.000 1.159 118 D HN -0.011 nan 8.370 nan 0.000 0.460 119 P HA -0.106 nan 4.420 nan 0.000 0.216 119 P C 0.083 177.549 177.300 0.278 0.000 1.150 119 P CA 1.183 64.410 63.100 0.210 0.000 0.837 119 P CB 0.327 32.127 31.700 0.167 0.000 0.786 120 D N -0.989 119.549 120.400 0.230 0.000 2.930 120 D HA 0.100 4.740 4.640 0.001 0.000 0.304 120 D C -0.641 175.803 176.300 0.240 0.000 1.298 120 D CA -0.171 53.986 54.000 0.261 0.000 0.949 120 D CB -0.674 40.232 40.800 0.178 0.000 1.013 120 D HN -0.118 nan 8.370 nan 0.000 0.510 121 T N 0.973 115.666 114.554 0.232 0.000 2.845 121 T HA 0.360 4.710 4.350 0.001 0.000 0.288 121 T C -0.220 174.600 174.700 0.200 0.000 0.980 121 T CA -0.498 61.730 62.100 0.214 0.000 1.071 121 T CB 1.683 70.676 68.868 0.208 0.000 0.941 121 T HN 0.199 nan 8.240 nan 0.000 0.487 122 E N 3.165 123.497 120.200 0.220 0.000 2.260 122 E HA 0.433 4.784 4.350 0.001 0.000 0.266 122 E C -1.153 175.553 176.600 0.176 0.000 0.887 122 E CA -0.676 55.834 56.400 0.183 0.000 0.777 122 E CB 1.028 30.886 29.700 0.264 0.000 1.205 122 E HN 0.546 nan 8.360 nan 0.000 0.414 123 M N 2.428 122.037 119.600 0.015 0.000 2.238 123 M HA 0.355 4.836 4.480 0.001 0.000 0.350 123 M C -0.517 175.789 176.300 0.009 0.000 1.138 123 M CA -0.561 54.714 55.300 -0.042 0.000 1.040 123 M CB 1.956 34.254 32.600 -0.502 0.000 1.639 123 M HN 0.289 nan 8.290 nan 0.000 0.451 124 T N 2.084 116.729 114.554 0.152 0.000 2.758 124 T HA 0.556 4.906 4.350 0.001 0.000 0.285 124 T C 0.174 174.906 174.700 0.053 0.000 0.981 124 T CA -0.652 61.526 62.100 0.130 0.000 0.965 124 T CB 1.121 70.129 68.868 0.234 0.000 0.927 124 T HN 0.840 nan 8.240 nan 0.000 0.448 125 G N 1.807 110.564 108.800 -0.072 0.000 2.343 125 G HA2 0.575 4.535 3.960 0.001 0.000 0.319 125 G HA3 0.575 4.535 3.960 0.001 0.000 0.319 125 G C -0.926 173.926 174.900 -0.079 0.000 1.126 125 G CA -0.415 44.577 45.100 -0.179 0.000 0.889 125 G HN 0.640 nan 8.290 nan 0.000 0.457 126 V N 3.594 123.459 119.914 -0.082 0.000 2.407 126 V HA 0.452 4.572 4.120 0.001 0.000 0.291 126 V C -0.439 175.595 176.094 -0.100 0.000 1.018 126 V CA -0.481 61.779 62.300 -0.065 0.000 0.842 126 V CB 1.158 32.934 31.823 -0.077 0.000 0.996 126 V HN 0.628 nan 8.190 nan 0.000 0.426 127 I N 5.346 125.876 120.570 -0.067 0.000 2.465 127 I HA 0.625 4.796 4.170 0.001 0.000 0.291 127 I C -0.600 175.498 176.117 -0.032 0.000 1.014 127 I CA -0.680 60.567 61.300 -0.089 0.000 1.093 127 I CB 2.234 40.148 38.000 -0.142 0.000 1.267 127 I HN 0.269 nan 8.210 nan 0.000 0.431 128 V N 7.323 127.186 119.914 -0.085 0.000 2.588 128 V HA 0.515 4.636 4.120 0.001 0.000 0.304 128 V C -2.147 173.967 176.094 0.033 0.000 1.042 128 V CA -1.558 60.675 62.300 -0.112 0.000 0.877 128 V CB 1.893 33.360 31.823 -0.593 0.000 0.996 128 V HN 0.557 nan 8.190 nan 0.000 0.425 129 P HA 0.271 nan 4.420 nan 0.000 0.289 129 P C 0.157 177.592 177.300 0.225 0.000 1.299 129 P CA -0.022 63.135 63.100 0.095 0.000 0.766 129 P CB 0.891 32.627 31.700 0.059 0.000 1.226 130 G N -2.563 106.347 108.800 0.184 0.000 2.562 130 G HA2 0.421 4.381 3.960 0.001 0.000 0.275 130 G HA3 0.421 4.381 3.960 0.001 0.000 0.275 130 G C 0.701 175.760 174.900 0.264 0.000 1.196 130 G CA -0.147 45.059 45.100 0.176 0.000 0.908 130 G HN 0.812 nan 8.290 nan 0.000 0.524 131 G N -1.009 107.911 108.800 0.200 0.000 2.194 131 G HA2 -0.289 3.671 3.960 0.001 0.000 0.236 131 G HA3 -0.289 3.671 3.960 0.001 0.000 0.236 131 G C 1.103 176.064 174.900 0.101 0.000 0.987 131 G CA 0.850 46.062 45.100 0.186 0.000 0.635 131 G HN 0.883 nan 8.290 nan 0.000 0.520 132 F N 2.652 122.599 119.950 -0.005 0.000 2.250 132 F HA -0.069 4.458 4.527 0.001 0.000 0.301 132 F C 2.618 178.290 175.800 -0.214 0.000 1.077 132 F CA 2.196 60.081 58.000 -0.191 0.000 1.348 132 F CB 0.159 38.979 39.000 -0.301 0.000 1.040 132 F HN 0.421 nan 8.300 nan 0.000 0.509 133 E N -0.323 119.763 120.200 -0.190 0.000 2.331 133 E HA -0.253 4.098 4.350 0.001 0.000 0.199 133 E C 1.304 177.240 176.600 -1.105 0.000 1.008 133 E CA 1.415 57.538 56.400 -0.462 0.000 0.843 133 E CB -0.877 28.475 29.700 -0.579 0.000 0.761 133 E HN 0.396 nan 8.360 nan 0.000 0.507 134 D N 1.139 121.040 120.400 -0.832 0.000 2.190 134 D HA -0.159 4.481 4.640 0.001 0.000 0.200 134 D C 1.997 177.782 176.300 -0.859 0.000 0.992 134 D CA 0.881 54.486 54.000 -0.659 0.000 0.854 134 D CB -0.303 40.434 40.800 -0.105 0.000 0.936 134 D HN 0.246 nan 8.370 nan 0.000 0.462 135 L N -0.150 120.314 121.223 -1.266 0.000 2.013 135 L HA -0.198 4.142 4.340 0.001 0.000 0.212 135 L C 1.906 178.046 176.870 -1.218 0.000 1.073 135 L CA 1.695 55.473 54.840 -1.770 0.000 0.753 135 L CB -0.648 40.305 42.059 -1.842 0.000 0.890 135 L HN -0.081 nan 8.230 nan 0.000 0.432 136 F N -2.059 117.446 119.950 -0.742 0.000 2.367 136 F HA -0.094 4.433 4.527 0.001 0.000 0.298 136 F C 2.047 177.689 175.800 -0.263 0.000 1.094 136 F CA 0.604 58.312 58.000 -0.487 0.000 1.409 136 F CB -0.858 37.928 39.000 -0.357 0.000 1.064 136 F HN 0.065 nan 8.300 nan 0.000 0.528 137 Y N -1.154 119.004 120.300 -0.236 0.000 2.224 137 Y HA -0.268 4.282 4.550 0.001 0.000 0.289 137 Y C 2.426 178.274 175.900 -0.087 0.000 1.146 137 Y CA 0.662 58.662 58.100 -0.166 0.000 1.182 137 Y CB -1.568 36.781 38.460 -0.186 0.000 0.983 137 Y HN 0.153 nan 8.280 nan 0.000 0.524 138 Y N 0.324 120.530 120.300 -0.157 0.000 2.130 138 Y HA -0.145 4.405 4.550 0.001 0.000 0.287 138 Y C 2.136 177.943 175.900 -0.155 0.000 1.124 138 Y CA 1.312 59.312 58.100 -0.168 0.000 1.118 138 Y CB -0.843 37.446 38.460 -0.285 0.000 0.994 138 Y HN 0.014 nan 8.280 nan 0.000 0.497 139 L N -0.011 120.882 121.223 -0.550 0.000 2.141 139 L HA -0.002 4.338 4.340 0.001 0.000 0.209 139 L C 1.573 178.286 176.870 -0.261 0.000 1.094 139 L CA 0.672 55.190 54.840 -0.537 0.000 0.763 139 L CB -1.088 40.722 42.059 -0.414 0.000 0.908 139 L HN 0.306 nan 8.230 nan 0.000 0.437 140 G N -0.876 107.855 108.800 -0.114 0.000 2.477 140 G HA2 0.433 4.393 3.960 0.001 0.000 0.304 140 G HA3 0.433 4.393 3.960 0.001 0.000 0.304 140 G C -0.759 174.150 174.900 0.015 0.000 1.175 140 G CA -0.230 44.873 45.100 0.004 0.000 0.907 140 G HN -0.101 nan 8.290 nan 0.000 0.509 141 T N 1.789 116.368 114.554 0.041 0.000 2.771 141 T HA 0.262 4.612 4.350 0.001 0.000 0.281 141 T C 0.149 174.887 174.700 0.063 0.000 0.982 141 T CA -0.582 61.540 62.100 0.038 0.000 0.978 141 T CB 0.765 69.648 68.868 0.026 0.000 0.930 141 T HN 0.430 nan 8.240 nan 0.000 0.447 142 N N 2.286 121.019 118.700 0.056 0.000 2.353 142 N HA 0.305 5.046 4.740 0.001 0.000 0.248 142 N C -0.310 175.248 175.510 0.079 0.000 1.240 142 N CA 0.074 53.168 53.050 0.072 0.000 0.862 142 N CB 0.348 38.867 38.487 0.053 0.000 1.086 142 N HN 0.795 nan 8.380 nan 0.000 0.453 143 A N 1.339 124.223 122.820 0.107 0.000 2.319 143 A HA 0.422 4.742 4.320 0.001 0.000 0.310 143 A C 1.029 178.718 177.584 0.175 0.000 1.152 143 A CA -0.675 51.422 52.037 0.100 0.000 0.783 143 A CB 0.757 19.800 19.000 0.072 0.000 1.184 143 A HN 0.587 nan 8.150 nan 0.000 0.474 144 T N 0.792 115.403 114.554 0.094 0.000 2.777 144 T HA -0.056 4.294 4.350 0.001 0.000 0.266 144 T C 0.599 175.314 174.700 0.025 0.000 1.040 144 T CA 1.644 63.764 62.100 0.034 0.000 1.141 144 T CB -0.349 68.505 68.868 -0.024 0.000 0.868 144 T HN 0.935 nan 8.240 nan 0.000 0.444 145 D N 1.152 121.561 120.400 0.014 0.000 2.894 145 D HA -0.150 4.490 4.640 0.001 0.000 0.216 145 D C 0.851 177.078 176.300 -0.121 0.000 1.245 145 D CA 0.596 54.577 54.000 -0.032 0.000 0.728 145 D CB -1.097 39.693 40.800 -0.018 0.000 0.924 145 D HN 0.267 nan 8.370 nan 0.000 0.395 146 T N 0.182 114.685 114.554 -0.084 0.000 2.699 146 T HA -0.211 4.140 4.350 0.001 0.000 0.268 146 T C 1.869 176.561 174.700 -0.014 0.000 1.036 146 T CA 2.298 64.353 62.100 -0.075 0.000 1.147 146 T CB -0.264 68.590 68.868 -0.024 0.000 0.862 146 T HN 0.627 nan 8.240 nan 0.000 0.446 147 T N -1.309 113.254 114.554 0.016 0.000 3.100 147 T HA 0.003 4.353 4.350 0.001 0.000 0.253 147 T C 0.547 175.375 174.700 0.214 0.000 1.118 147 T CA 0.307 62.472 62.100 0.108 0.000 1.058 147 T CB -0.419 68.471 68.868 0.037 0.000 0.953 147 T HN 0.659 nan 8.240 nan 0.000 0.515 148 H N 0.111 119.183 119.070 0.002 0.000 2.936 148 H HA -0.135 4.421 4.556 0.001 0.000 0.276 148 H C 0.350 175.609 175.328 -0.115 0.000 1.216 148 H CA 0.769 56.818 56.048 0.002 0.000 1.132 148 H CB -2.337 27.455 29.762 0.049 0.000 1.303 148 H HN 0.510 nan 8.280 nan 0.000 0.370 149 T N 0.873 115.392 114.554 -0.058 0.000 2.946 149 T HA 0.058 4.409 4.350 0.001 0.000 0.311 149 T C -0.986 173.542 174.700 -0.287 0.000 1.063 149 T CA -0.761 61.223 62.100 -0.193 0.000 1.139 149 T CB 1.050 69.820 68.868 -0.164 0.000 0.994 149 T HN 0.096 nan 8.240 nan 0.000 0.547 150 P HA -0.008 nan 4.420 nan 0.000 0.216 150 P C -0.657 176.587 177.300 -0.093 0.000 1.153 150 P CA 1.356 64.158 63.100 -0.496 0.000 0.858 150 P CB -0.003 31.352 31.700 -0.576 0.000 0.789 151 Y N -4.253 115.980 120.300 -0.113 0.000 2.655 151 Y HA 0.521 5.071 4.550 0.001 0.000 0.336 151 Y C -0.673 175.200 175.900 -0.044 0.000 1.154 151 Y CA -2.369 55.694 58.100 -0.061 0.000 1.055 151 Y CB 0.253 38.689 38.460 -0.041 0.000 1.295 151 Y HN -0.375 nan 8.280 nan 0.000 0.465 152 I N 3.637 124.340 120.570 0.221 0.000 2.436 152 I HA 0.211 4.381 4.170 0.001 0.000 0.289 152 I C -2.295 173.940 176.117 0.196 0.000 1.083 152 I CA -2.153 59.221 61.300 0.123 0.000 1.372 152 I CB -0.098 37.959 38.000 0.094 0.000 1.408 152 I HN 0.464 nan 8.210 nan 0.000 0.516 153 P HA 0.216 nan 4.420 nan 0.000 0.268 153 P C -0.334 177.033 177.300 0.111 0.000 1.204 153 P CA 0.090 63.251 63.100 0.101 0.000 0.768 153 P CB 1.043 32.743 31.700 0.001 0.000 0.842 160 S N 1.856 117.542 115.700 -0.023 0.000 2.592 160 S HA 0.386 4.856 4.470 0.001 0.000 0.271 160 S C 0.613 175.188 174.600 -0.042 0.000 1.326 160 S CA 0.127 58.308 58.200 -0.032 0.000 1.024 160 S CB 0.712 63.896 63.200 -0.027 0.000 0.921 160 S HN 0.575 nan 8.310 nan 0.000 0.527 161 T N 3.806 118.327 114.554 -0.055 0.000 2.923 161 T HA -0.000 4.350 4.350 0.001 0.000 0.304 161 T C 0.496 175.161 174.700 -0.058 0.000 1.044 161 T CA 0.492 62.549 62.100 -0.072 0.000 1.141 161 T CB 0.029 68.847 68.868 -0.083 0.000 1.023 161 T HN 0.599 nan 8.240 nan 0.000 0.533 162 T N 3.291 117.808 114.554 -0.060 0.000 2.918 162 T HA 0.507 4.857 4.350 0.001 0.000 0.302 162 T C 1.033 175.719 174.700 -0.024 0.000 1.045 162 T CA 0.493 62.577 62.100 -0.028 0.000 1.114 162 T CB 0.503 69.370 68.868 -0.002 0.000 0.965 162 T HN 1.100 nan 8.240 nan 0.000 0.540 163 G N 3.432 112.227 108.800 -0.007 0.000 2.568 163 G HA2 -0.116 3.844 3.960 0.001 0.000 0.222 163 G HA3 -0.116 3.844 3.960 0.001 0.000 0.222 163 G C -2.700 172.165 174.900 -0.059 0.000 1.321 163 G CA -0.773 44.312 45.100 -0.025 0.000 0.893 163 G HN 0.747 nan 8.290 nan 0.000 0.569 164 P HA 0.334 nan 4.420 nan 0.000 0.269 164 P C -0.168 177.096 177.300 -0.060 0.000 1.209 164 P CA 0.605 63.654 63.100 -0.085 0.000 0.776 164 P CB 0.455 32.094 31.700 -0.102 0.000 0.876 165 D N 0.440 120.811 120.400 -0.048 0.000 2.393 165 D HA -0.019 4.621 4.640 0.001 0.000 0.246 165 D C 1.324 177.605 176.300 -0.032 0.000 1.275 165 D CA -0.364 53.614 54.000 -0.037 0.000 0.979 165 D CB -0.283 40.500 40.800 -0.029 0.000 1.101 165 D HN 0.283 nan 8.370 nan 0.000 0.505 166 S N -0.658 115.026 115.700 -0.026 0.000 2.382 166 S HA -0.191 4.279 4.470 0.001 0.000 0.228 166 S C 1.946 176.538 174.600 -0.014 0.000 1.027 166 S CA 1.058 59.246 58.200 -0.020 0.000 0.991 166 S CB -0.853 62.337 63.200 -0.017 0.000 0.823 166 S HN 0.421 nan 8.310 nan 0.000 0.469 167 S N 1.770 117.463 115.700 -0.012 0.000 2.359 167 S HA -0.113 4.357 4.470 0.001 0.000 0.223 167 S C 2.118 176.717 174.600 -0.002 0.000 1.039 167 S CA 1.949 60.145 58.200 -0.006 0.000 1.042 167 S CB -0.960 62.237 63.200 -0.004 0.000 0.915 167 S HN 0.755 nan 8.310 nan 0.000 0.439 168 T N 1.804 116.355 114.554 -0.005 0.000 2.770 168 T HA 0.139 4.489 4.350 0.001 0.000 0.263 168 T C 1.735 176.439 174.700 0.007 0.000 1.039 168 T CA 0.685 62.791 62.100 0.009 0.000 1.142 168 T CB -0.280 68.583 68.868 -0.007 0.000 0.868 168 T HN 0.286 nan 8.240 nan 0.000 0.435 169 I N 1.223 121.780 120.570 -0.021 0.000 2.700 169 I HA -0.105 4.065 4.170 0.001 0.000 0.261 169 I C 1.459 177.558 176.117 -0.029 0.000 1.219 169 I CA 0.745 62.023 61.300 -0.038 0.000 1.463 169 I CB 0.043 38.009 38.000 -0.056 0.000 1.092 169 I HN 0.120 nan 8.210 nan 0.000 0.452 170 S N -0.467 115.224 115.700 -0.015 0.000 2.603 170 S HA 0.016 4.487 4.470 0.001 0.000 0.220 170 S C 1.285 175.871 174.600 -0.023 0.000 0.967 170 S CA 0.587 58.780 58.200 -0.013 0.000 0.920 170 S CB 0.039 63.239 63.200 -0.000 0.000 0.773 170 S HN 0.403 nan 8.310 nan 0.000 0.529 171 T N 1.390 115.935 114.554 -0.015 0.000 3.129 171 T HA 0.358 4.708 4.350 0.001 0.000 0.267 171 T C 0.748 175.428 174.700 -0.034 0.000 1.018 171 T CA -0.056 62.034 62.100 -0.017 0.000 0.903 171 T CB 0.102 68.980 68.868 0.017 0.000 1.067 171 T HN 0.254 nan 8.240 nan 0.000 0.549 172 L N 0.571 121.766 121.223 -0.047 0.000 2.857 172 L HA 0.290 4.631 4.340 0.001 0.000 0.249 172 L C 1.895 178.676 176.870 -0.148 0.000 1.172 172 L CA 0.156 54.997 54.840 0.001 0.000 0.980 172 L CB 0.048 42.121 42.059 0.023 0.000 1.299 172 L HN 0.219 nan 8.230 nan 0.000 0.535 173 Q N -0.099 119.523 119.800 -0.297 0.000 2.226 173 Q HA -0.142 4.198 4.340 0.001 0.000 0.204 173 Q C 2.137 177.938 176.000 -0.331 0.000 0.975 173 Q CA 1.500 56.973 55.803 -0.550 0.000 0.866 173 Q CB 0.045 28.513 28.738 -0.450 0.000 0.915 173 Q HN 0.357 nan 8.270 nan 0.000 0.440 174 S N 0.099 115.618 115.700 -0.300 0.000 2.442 174 S HA -0.067 4.403 4.470 0.001 0.000 0.236 174 S C 0.866 175.228 174.600 -0.397 0.000 1.007 174 S CA 0.805 58.788 58.200 -0.361 0.000 0.965 174 S CB -0.045 62.853 63.200 -0.503 0.000 0.773 174 S HN 0.295 nan 8.310 nan 0.000 0.504 175 F N 1.227 121.069 119.950 -0.179 0.000 2.732 175 F HA 0.235 4.763 4.527 0.001 0.000 0.303 175 F C 0.802 176.566 175.800 -0.060 0.000 1.110 175 F CA -0.409 57.467 58.000 -0.208 0.000 1.355 175 F CB -0.340 38.446 39.000 -0.355 0.000 1.081 175 F HN 0.022 nan 8.300 nan 0.000 0.565 176 D N 0.361 120.849 120.400 0.146 0.000 2.835 176 D HA -0.170 4.470 4.640 0.001 0.000 0.230 176 D C -1.068 175.495 176.300 0.438 0.000 1.130 176 D CA 0.284 54.500 54.000 0.360 0.000 0.738 176 D CB -1.097 40.081 40.800 0.630 0.000 1.090 176 D HN 0.011 nan 8.370 nan 0.000 0.433 177 V N 1.924 121.880 119.914 0.070 0.000 2.407 177 V HA 0.464 4.584 4.120 0.001 0.000 0.291 177 V C -0.327 175.630 176.094 -0.228 0.000 1.018 177 V CA -0.641 61.700 62.300 0.068 0.000 0.842 177 V CB 1.275 33.104 31.823 0.010 0.000 0.996 177 V HN 0.093 nan 8.190 nan 0.000 0.426 178 Y N 2.942 123.283 120.300 0.069 0.000 2.328 178 Y HA 0.688 5.238 4.550 0.001 0.000 0.333 178 Y C 0.686 176.597 175.900 0.020 0.000 0.958 178 Y CA -0.556 57.568 58.100 0.041 0.000 1.167 178 Y CB 1.676 40.159 38.460 0.038 0.000 1.151 178 Y HN 0.737 nan 8.280 nan 0.000 0.470 179 A N 2.859 125.737 122.820 0.097 0.000 2.483 179 A HA 0.343 4.663 4.320 0.001 0.000 0.238 179 A C 0.183 177.804 177.584 0.061 0.000 1.070 179 A CA -0.226 51.846 52.037 0.060 0.000 0.770 179 A CB 0.211 19.227 19.000 0.027 0.000 1.008 179 A HN 0.687 nan 8.150 nan 0.000 0.497 180 E N 2.926 123.139 120.200 0.022 0.000 3.374 180 E HA 0.217 4.567 4.350 0.001 0.000 0.223 180 E C 0.302 176.930 176.600 0.045 0.000 1.210 180 E CA -0.096 56.316 56.400 0.019 0.000 0.987 180 E CB 0.737 30.405 29.700 -0.053 0.000 1.322 180 E HN 0.688 nan 8.360 nan 0.000 0.404 181 L N 0.345 121.592 121.223 0.040 0.000 2.291 181 L HA -0.111 4.230 4.340 0.001 0.000 0.214 181 L C 2.105 178.999 176.870 0.040 0.000 1.120 181 L CA 1.150 56.008 54.840 0.031 0.000 0.799 181 L CB -0.170 41.898 42.059 0.014 0.000 0.925 181 L HN 0.195 nan 8.230 nan 0.000 0.446 182 S N -0.822 114.911 115.700 0.054 0.000 2.603 182 S HA -0.063 4.407 4.470 0.001 0.000 0.220 182 S C 0.580 175.219 174.600 0.066 0.000 0.967 182 S CA -0.392 57.834 58.200 0.043 0.000 0.920 182 S CB -0.480 62.741 63.200 0.035 0.000 0.773 182 S HN 0.207 nan 8.310 nan 0.000 0.529 183 F N 3.376 123.288 119.950 -0.063 0.000 2.504 183 F HA 0.379 4.906 4.527 0.001 0.000 0.369 183 F C -0.048 175.681 175.800 -0.119 0.000 1.082 183 F CA 0.250 58.201 58.000 -0.081 0.000 1.216 183 F CB 0.714 39.659 39.000 -0.092 0.000 1.108 183 F HN -0.061 nan 8.300 nan 0.000 0.554 184 T N 8.257 122.458 114.554 -0.589 0.000 2.893 184 T HA 0.301 4.651 4.350 0.001 0.000 0.324 184 T C -2.546 171.685 174.700 -0.783 0.000 1.082 184 T CA -1.300 60.507 62.100 -0.487 0.000 0.983 184 T CB 0.942 69.625 68.868 -0.308 0.000 1.005 184 T HN 0.309 nan 8.240 nan 0.000 0.475 185 P HA 0.105 nan 4.420 nan 0.000 0.265 185 P C 0.164 177.226 177.300 -0.397 0.000 1.193 185 P CA -0.433 62.151 63.100 -0.860 0.000 0.765 185 P CB 0.434 31.237 31.700 -1.494 0.000 0.823 186 R N 0.922 121.403 120.500 -0.032 0.000 2.643 186 R HA 0.297 4.638 4.340 0.001 0.000 0.270 186 R C 0.159 176.571 176.300 0.186 0.000 1.061 186 R CA -0.149 55.991 56.100 0.067 0.000 1.107 186 R CB -0.503 29.847 30.300 0.083 0.000 0.999 186 R HN 0.454 nan 8.270 nan 0.000 0.460 187 T N -2.393 112.205 114.554 0.074 0.000 3.331 187 T HA 0.085 4.435 4.350 0.001 0.000 0.282 187 T C -0.310 174.418 174.700 0.048 0.000 1.010 187 T CA -0.578 61.572 62.100 0.082 0.000 0.928 187 T CB -0.083 68.803 68.868 0.029 0.000 1.154 187 T HN 0.766 nan 8.240 nan 0.000 0.516 188 D N -0.187 120.234 120.400 0.035 0.000 2.593 188 D HA 0.122 4.762 4.640 0.001 0.000 0.241 188 D C -0.037 176.257 176.300 -0.010 0.000 1.257 188 D CA -0.410 53.594 54.000 0.007 0.000 0.828 188 D CB -0.397 40.400 40.800 -0.005 0.000 1.049 188 D HN 0.170 nan 8.370 nan 0.000 0.490 189 T N 0.217 114.766 114.554 -0.008 0.000 2.934 189 T HA 0.329 4.680 4.350 0.001 0.000 0.306 189 T C 0.225 174.901 174.700 -0.039 0.000 1.042 189 T CA -0.074 61.993 62.100 -0.055 0.000 1.145 189 T CB 1.437 70.261 68.868 -0.073 0.000 0.982 189 T HN 0.012 nan 8.240 nan 0.000 0.544 190 V N 3.854 123.738 119.914 -0.050 0.000 2.808 190 V HA 0.348 4.468 4.120 0.001 0.000 0.308 190 V C 0.011 176.087 176.094 -0.030 0.000 1.099 190 V CA -1.325 60.956 62.300 -0.032 0.000 0.920 190 V CB 1.898 33.706 31.823 -0.026 0.000 1.014 190 V HN 0.930 nan 8.190 nan 0.000 0.425 191 N N 2.964 121.653 118.700 -0.019 0.000 2.710 191 N HA -0.220 4.520 4.740 0.001 0.000 0.249 191 N C 1.166 176.692 175.510 0.027 0.000 1.059 191 N CA 1.794 54.841 53.050 -0.005 0.000 0.720 191 N CB -1.023 37.463 38.487 -0.003 0.000 0.983 191 N HN 1.772 nan 8.380 nan 0.000 0.544 192 G N -2.263 106.529 108.800 -0.012 0.000 2.153 192 G HA2 -0.292 3.668 3.960 0.001 0.000 0.252 192 G HA3 -0.292 3.668 3.960 0.001 0.000 0.252 192 G C 0.105 174.923 174.900 -0.137 0.000 0.994 192 G CA 1.055 46.141 45.100 -0.023 0.000 0.698 192 G HN 0.900 nan 8.290 nan 0.000 0.521 193 T N -1.318 113.146 114.554 -0.151 0.000 2.868 193 T HA 0.905 5.255 4.350 0.001 0.000 0.306 193 T C -0.746 173.825 174.700 -0.215 0.000 1.224 193 T CA 0.711 62.638 62.100 -0.290 0.000 1.012 193 T CB 1.641 70.377 68.868 -0.220 0.000 1.221 193 T HN 1.912 nan 8.240 nan 0.000 0.499 194 A N 3.734 126.399 122.820 -0.259 0.000 2.604 194 A HA 0.877 5.198 4.320 0.001 0.000 0.295 194 A C -3.073 174.420 177.584 -0.150 0.000 1.067 194 A CA -1.338 50.606 52.037 -0.156 0.000 0.683 194 A CB 1.536 20.474 19.000 -0.104 0.000 1.281 194 A HN 0.601 nan 8.150 nan 0.000 0.407 195 P HA 0.346 nan 4.420 nan 0.000 0.297 195 P C 0.953 178.219 177.300 -0.056 0.000 1.303 195 P CA 0.608 63.675 63.100 -0.055 0.000 0.753 195 P CB 0.792 32.475 31.700 -0.028 0.000 1.281 196 A N 0.588 123.386 122.820 -0.038 0.000 1.933 196 A HA -0.160 4.160 4.320 0.001 0.000 0.218 196 A C 1.309 178.878 177.584 -0.026 0.000 1.175 196 A CA 1.644 53.662 52.037 -0.032 0.000 0.628 196 A CB -1.667 17.320 19.000 -0.023 0.000 0.814 196 A HN 0.723 nan 8.150 nan 0.000 0.444 197 N N 1.178 119.866 118.700 -0.019 0.000 2.878 197 N HA 0.056 4.796 4.740 0.001 0.000 0.282 197 N C -0.189 175.316 175.510 -0.009 0.000 1.284 197 N CA 0.768 53.811 53.050 -0.011 0.000 1.053 197 N CB -0.927 37.557 38.487 -0.004 0.000 1.382 197 N HN 0.411 nan 8.380 nan 0.000 0.529 198 T N -3.909 110.634 114.554 -0.018 0.000 2.916 198 T HA 0.602 4.953 4.350 0.001 0.000 0.292 198 T C -0.591 174.110 174.700 0.001 0.000 1.064 198 T CA -0.865 61.228 62.100 -0.012 0.000 1.011 198 T CB 1.675 70.509 68.868 -0.056 0.000 1.152 198 T HN -0.112 nan 8.240 nan 0.000 0.510 199 V N 2.208 122.141 119.914 0.031 0.000 2.378 199 V HA 0.539 4.660 4.120 0.001 0.000 0.288 199 V C -1.111 175.050 176.094 0.112 0.000 1.016 199 V CA -0.694 61.610 62.300 0.007 0.000 0.840 199 V CB 0.953 32.754 31.823 -0.036 0.000 0.994 199 V HN 0.901 nan 8.190 nan 0.000 0.431 200 W N 6.186 127.338 121.300 -0.247 0.000 2.664 200 W HA 0.349 5.010 4.660 0.001 0.000 0.314 200 W C 0.330 176.734 176.519 -0.193 0.000 1.010 200 W CA -0.450 56.755 57.345 -0.233 0.000 1.306 200 W CB 0.745 30.108 29.460 -0.161 0.000 1.254 200 W HN 0.883 nan 8.180 nan 0.000 0.404 201 H N 1.908 120.400 119.070 -0.964 0.000 2.992 201 H HA -0.183 4.373 4.556 0.001 0.000 0.266 201 H C 1.143 175.978 175.328 -0.822 0.000 1.200 201 H CA 2.003 57.502 56.048 -0.916 0.000 1.135 201 H CB -1.525 27.907 29.762 -0.549 0.000 1.282 201 H HN 0.454 nan 8.280 nan 0.000 0.351 202 T N -2.821 111.201 114.554 -0.887 0.000 3.111 202 T HA 0.536 4.886 4.350 0.001 0.000 0.284 202 T C 0.933 175.163 174.700 -0.783 0.000 0.983 202 T CA 0.390 62.120 62.100 -0.617 0.000 0.900 202 T CB 1.795 70.500 68.868 -0.272 0.000 1.132 202 T HN 0.687 nan 8.240 nan 0.000 0.531 203 G N 0.530 108.519 108.800 -1.351 0.000 2.349 203 G HA2 0.566 4.527 3.960 0.001 0.000 0.294 203 G HA3 0.566 4.527 3.960 0.001 0.000 0.294 203 G C -1.257 173.442 174.900 -0.336 0.000 1.380 203 G CA -0.425 44.295 45.100 -0.634 0.000 0.811 203 G HN 0.533 nan 8.290 nan 0.000 0.519 204 A N -0.408 122.469 122.820 0.096 0.000 2.462 204 A HA 0.580 4.900 4.320 0.001 0.000 0.243 204 A C 0.299 177.964 177.584 0.135 0.000 1.076 204 A CA 0.137 52.312 52.037 0.231 0.000 0.773 204 A CB -0.093 19.011 19.000 0.174 0.000 1.010 204 A HN 0.648 nan 8.150 nan 0.000 0.493 205 N N 0.474 119.298 118.700 0.208 0.000 2.392 205 N HA 0.543 5.283 4.740 0.001 0.000 0.283 205 N C -0.371 175.267 175.510 0.213 0.000 1.003 205 N CA -0.258 52.922 53.050 0.217 0.000 0.892 205 N CB 1.868 40.537 38.487 0.304 0.000 1.193 205 N HN 0.844 nan 8.380 nan 0.000 0.487 206 A N 1.974 124.893 122.820 0.164 0.000 2.304 206 A HA 0.484 4.804 4.320 0.001 0.000 0.301 206 A C -0.206 177.428 177.584 0.085 0.000 1.132 206 A CA -0.538 51.570 52.037 0.118 0.000 0.819 206 A CB 0.297 19.337 19.000 0.066 0.000 1.094 206 A HN 0.559 nan 8.150 nan 0.000 0.492 207 L N 1.407 122.632 121.223 0.002 0.000 2.485 207 L HA 0.297 4.637 4.340 0.001 0.000 0.275 207 L C 1.198 177.789 176.870 -0.465 0.000 1.207 207 L CA 0.870 55.501 54.840 -0.349 0.000 0.855 207 L CB 0.194 42.129 42.059 -0.206 0.000 1.114 207 L HN 0.784 nan 8.230 nan 0.000 0.485 208 A N 2.142 124.424 122.820 -0.896 0.000 2.520 208 A HA 0.280 4.600 4.320 0.001 0.000 0.245 208 A C 1.098 178.551 177.584 -0.219 0.000 1.072 208 A CA 0.430 52.244 52.037 -0.372 0.000 0.761 208 A CB -0.006 18.868 19.000 -0.210 0.000 1.004 208 A HN 0.898 nan 8.150 nan 0.000 0.499 209 S N 1.369 117.013 115.700 -0.093 0.000 2.558 209 S HA 0.067 4.537 4.470 0.001 0.000 0.217 209 S C 0.625 175.216 174.600 -0.016 0.000 0.975 209 S CA 0.609 58.780 58.200 -0.047 0.000 0.912 209 S CB -0.127 63.062 63.200 -0.020 0.000 0.776 209 S HN 0.629 nan 8.310 nan 0.000 0.526 210 T N 3.151 117.702 114.554 -0.007 0.000 2.767 210 T HA 0.693 5.044 4.350 0.001 0.000 0.288 210 T C 0.146 174.869 174.700 0.037 0.000 0.963 210 T CA -0.347 61.764 62.100 0.019 0.000 1.019 210 T CB 1.336 70.219 68.868 0.024 0.000 0.923 210 T HN 0.467 nan 8.240 nan 0.000 0.468 211 A N 2.125 124.973 122.820 0.048 0.000 2.407 211 A HA 0.603 4.923 4.320 0.001 0.000 0.248 211 A C 1.530 179.147 177.584 0.054 0.000 1.082 211 A CA 0.297 52.378 52.037 0.072 0.000 0.785 211 A CB -0.534 18.511 19.000 0.075 0.000 1.020 211 A HN 1.496 nan 8.150 nan 0.000 0.489 212 G N 1.341 110.169 108.800 0.046 0.000 2.217 212 G HA2 -0.180 3.781 3.960 0.001 0.000 0.246 212 G HA3 -0.180 3.781 3.960 0.001 0.000 0.246 212 G C -0.144 174.755 174.900 -0.001 0.000 0.990 212 G CA 0.365 45.464 45.100 -0.002 0.000 0.627 212 G HN 0.808 nan 8.290 nan 0.000 0.522 213 D N 2.424 122.854 120.400 0.050 0.000 2.210 213 D HA 0.521 5.161 4.640 0.001 0.000 0.249 213 D C -1.744 174.611 176.300 0.091 0.000 1.078 213 D CA -1.320 52.718 54.000 0.062 0.000 0.875 213 D CB 1.738 42.586 40.800 0.081 0.000 1.175 213 D HN 0.194 nan 8.370 nan 0.000 0.440 214 P HA 0.171 nan 4.420 nan 0.000 0.274 214 P C -1.043 176.177 177.300 -0.132 0.000 1.231 214 P CA -0.217 62.761 63.100 -0.203 0.000 0.790 214 P CB 0.434 31.973 31.700 -0.269 0.000 0.951 215 Y N -1.428 118.541 120.300 -0.551 0.000 2.656 215 Y HA 0.736 5.286 4.550 0.001 0.000 0.334 215 Y C -1.806 173.690 175.900 -0.673 0.000 1.179 215 Y CA -1.579 56.270 58.100 -0.419 0.000 1.050 215 Y CB 0.756 39.185 38.460 -0.050 0.000 1.308 215 Y HN 0.101 nan 8.280 nan 0.000 0.456 216 F N 1.959 121.987 119.950 0.130 0.000 2.547 216 F HA 0.704 5.232 4.527 0.001 0.000 0.316 216 F C -0.807 175.234 175.800 0.402 0.000 1.121 216 F CA -1.100 56.919 58.000 0.033 0.000 0.911 216 F CB 2.085 40.893 39.000 -0.320 0.000 1.179 216 F HN 0.375 nan 8.300 nan 0.000 0.443 217 I N 2.902 123.835 120.570 0.605 0.000 2.382 217 I HA 0.590 4.760 4.170 0.001 0.000 0.286 217 I C -0.072 176.261 176.117 0.360 0.000 1.002 217 I CA -0.858 60.760 61.300 0.530 0.000 1.135 217 I CB 1.544 39.839 38.000 0.491 0.000 1.288 217 I HN 0.749 nan 8.210 nan 0.000 0.448 218 A N 4.872 127.683 122.820 -0.016 0.000 2.371 218 A HA 0.254 4.574 4.320 0.001 0.000 0.257 218 A C 0.252 177.770 177.584 -0.109 0.000 1.089 218 A CA -0.365 51.264 52.037 -0.679 0.000 0.794 218 A CB 0.227 18.115 19.000 -1.854 0.000 1.029 218 A HN 0.746 nan 8.150 nan 0.000 0.488 219 N N 0.706 119.357 118.700 -0.083 0.000 2.332 219 N HA 0.236 4.976 4.740 0.001 0.000 0.274 219 N C 1.210 176.734 175.510 0.023 0.000 1.351 219 N CA 1.930 55.038 53.050 0.095 0.000 0.875 219 N CB -0.001 38.552 38.487 0.110 0.000 1.140 219 N HN 1.362 nan 8.380 nan 0.000 0.489 220 G N 2.723 111.544 108.800 0.035 0.000 2.213 220 G HA2 -0.263 3.698 3.960 0.001 0.000 0.236 220 G HA3 -0.263 3.698 3.960 0.001 0.000 0.236 220 G C 0.602 175.359 174.900 -0.238 0.000 0.991 220 G CA 0.190 45.190 45.100 -0.168 0.000 0.629 220 G HN 0.621 nan 8.290 nan 0.000 0.517 221 W N 1.454 122.743 121.300 -0.018 0.000 3.220 221 W HA 0.549 5.209 4.660 0.001 0.000 0.328 221 W C 1.683 178.227 176.519 0.043 0.000 1.205 221 W CA 0.082 57.408 57.345 -0.032 0.000 1.773 221 W CB 0.492 29.880 29.460 -0.121 0.000 1.086 221 W HN 0.502 nan 8.180 nan 0.000 0.622 222 G N 1.284 110.259 108.800 0.293 0.000 2.543 222 G HA2 0.389 4.350 3.960 0.001 0.000 0.290 222 G HA3 0.389 4.350 3.960 0.001 0.000 0.290 222 G C -2.359 172.651 174.900 0.184 0.000 1.310 222 G CA -1.124 44.147 45.100 0.284 0.000 1.025 222 G HN -0.337 nan 8.290 nan 0.000 0.502 223 P HA 0.247 nan 4.420 nan 0.000 0.268 223 P C -0.912 176.427 177.300 0.065 0.000 1.205 223 P CA 0.192 63.338 63.100 0.077 0.000 0.771 223 P CB 0.996 32.780 31.700 0.141 0.000 0.858 224 K N 1.720 122.047 120.400 -0.122 0.000 2.477 224 K HA 0.577 4.897 4.320 0.001 0.000 0.255 224 K C -1.188 175.247 176.600 -0.274 0.000 0.952 224 K CA -0.581 55.701 56.287 -0.008 0.000 0.826 224 K CB 1.892 34.457 32.500 0.108 0.000 1.331 224 K HN 0.329 nan 8.250 nan 0.000 0.437 225 Y N 0.895 121.275 120.300 0.133 0.000 2.406 225 Y HA 0.382 4.933 4.550 0.001 0.000 0.340 225 Y C -0.863 175.070 175.900 0.055 0.000 0.975 225 Y CA -1.023 57.144 58.100 0.112 0.000 1.056 225 Y CB 1.474 39.959 38.460 0.042 0.000 1.210 225 Y HN 0.353 nan 8.280 nan 0.000 0.448 226 L N 4.744 126.023 121.223 0.093 0.000 2.265 226 L HA 0.458 4.799 4.340 0.001 0.000 0.288 226 L C -0.496 176.346 176.870 -0.046 0.000 1.058 226 L CA -0.097 54.634 54.840 -0.182 0.000 0.809 226 L CB 0.440 42.037 42.059 -0.770 0.000 1.179 226 L HN 0.694 nan 8.230 nan 0.000 0.429 227 N N 2.662 121.359 118.700 -0.005 0.000 2.400 227 N HA 0.273 5.014 4.740 0.001 0.000 0.288 227 N C -0.643 174.896 175.510 0.049 0.000 1.024 227 N CA -0.232 52.834 53.050 0.027 0.000 0.894 227 N CB 1.739 40.252 38.487 0.044 0.000 1.173 227 N HN 0.669 nan 8.380 nan 0.000 0.487 228 S N 2.489 118.196 115.700 0.012 0.000 2.663 228 S HA 0.116 4.586 4.470 0.001 0.000 0.243 228 S C 1.179 175.664 174.600 -0.191 0.000 1.009 228 S CA -0.361 57.825 58.200 -0.024 0.000 0.988 228 S CB 0.432 63.660 63.200 0.046 0.000 0.896 228 S HN 0.618 nan 8.310 nan 0.000 0.502 229 Q N 0.250 119.902 119.800 -0.247 0.000 2.187 229 Q HA 0.037 4.378 4.340 0.001 0.000 0.199 229 Q C -0.488 174.999 176.000 -0.854 0.000 0.957 229 Q CA 0.981 56.432 55.803 -0.587 0.000 0.857 229 Q CB 0.079 28.361 28.738 -0.759 0.000 0.929 229 Q HN 0.578 nan 8.270 nan 0.000 0.453 230 Y N -0.245 119.995 120.300 -0.099 0.000 2.490 230 Y HA 0.434 4.984 4.550 0.001 0.000 0.346 230 Y C 0.563 176.350 175.900 -0.188 0.000 1.023 230 Y CA -0.213 57.799 58.100 -0.146 0.000 1.142 230 Y CB 0.891 39.299 38.460 -0.088 0.000 1.126 230 Y HN 0.176 nan 8.280 nan 0.000 0.647 231 G N 0.054 108.728 108.800 -0.209 0.000 2.698 231 G HA2 -0.281 3.680 3.960 0.001 0.000 0.233 231 G HA3 -0.281 3.680 3.960 0.001 0.000 0.233 231 G C -1.277 173.496 174.900 -0.213 0.000 1.352 231 G CA -0.874 44.076 45.100 -0.250 0.000 0.879 231 G HN 0.202 nan 8.290 nan 0.000 0.567 232 Y N 1.196 121.458 120.300 -0.064 0.000 2.330 232 Y HA 0.655 5.206 4.550 0.001 0.000 0.336 232 Y C 0.945 176.724 175.900 -0.202 0.000 1.036 232 Y CA -0.330 57.648 58.100 -0.203 0.000 1.125 232 Y CB 1.833 40.052 38.460 -0.402 0.000 1.194 232 Y HN 0.580 nan 8.280 nan 0.000 0.469 233 Q N 3.513 123.363 119.800 0.083 0.000 2.305 233 Q HA 0.605 4.945 4.340 0.001 0.000 0.271 233 Q C -1.407 174.616 176.000 0.038 0.000 1.046 233 Q CA -0.644 55.184 55.803 0.041 0.000 0.798 233 Q CB 2.929 31.688 28.738 0.036 0.000 1.286 233 Q HN 0.619 nan 8.270 nan 0.000 0.435 234 I N 2.458 123.062 120.570 0.058 0.000 2.382 234 I HA 0.326 4.496 4.170 0.001 0.000 0.286 234 I C -0.522 175.617 176.117 0.036 0.000 1.002 234 I CA -0.966 60.385 61.300 0.086 0.000 1.135 234 I CB 1.652 39.771 38.000 0.198 0.000 1.288 234 I HN 0.246 nan 8.210 nan 0.000 0.448 235 V N 5.646 125.585 119.914 0.041 0.000 2.432 235 V HA 0.472 4.592 4.120 0.001 0.000 0.275 235 V C 0.596 176.726 176.094 0.059 0.000 1.043 235 V CA -0.464 61.821 62.300 -0.025 0.000 0.925 235 V CB 1.309 33.084 31.823 -0.080 0.000 0.985 235 V HN 0.822 nan 8.190 nan 0.000 0.466 236 A N 7.701 130.479 122.820 -0.070 0.000 2.412 236 A HA 0.726 5.047 4.320 0.001 0.000 0.334 236 A C -2.611 174.831 177.584 -0.236 0.000 1.419 236 A CA -1.714 50.293 52.037 -0.050 0.000 0.930 236 A CB 0.352 19.324 19.000 -0.047 0.000 1.149 236 A HN 0.636 nan 8.150 nan 0.000 0.515 237 P HA 0.170 nan 4.420 nan 0.000 0.268 237 P C -0.071 177.270 177.300 0.068 0.000 1.204 237 P CA 0.200 63.254 63.100 -0.077 0.000 0.768 237 P CB 0.333 32.053 31.700 0.034 0.000 0.842 238 F N 1.156 121.053 119.950 -0.088 0.000 2.557 238 F HA 0.173 4.700 4.527 0.001 0.000 0.278 238 F C 0.695 176.534 175.800 0.064 0.000 1.051 238 F CA 0.318 58.212 58.000 -0.176 0.000 1.357 238 F CB -0.041 38.432 39.000 -0.878 0.000 1.104 238 F HN -0.019 nan 8.300 nan 0.000 0.654 239 V N 0.851 120.840 119.914 0.124 0.000 2.588 239 V HA 0.549 4.669 4.120 0.001 0.000 0.304 239 V C -0.071 175.935 176.094 -0.147 0.000 1.042 239 V CA -0.632 61.663 62.300 -0.009 0.000 0.877 239 V CB 1.641 33.273 31.823 -0.317 0.000 0.996 239 V HN 0.279 nan 8.190 nan 0.000 0.425 240 T N 1.064 115.549 114.554 -0.115 0.000 2.883 240 T HA 0.716 5.067 4.350 0.001 0.000 0.284 240 T C 1.246 175.862 174.700 -0.140 0.000 1.041 240 T CA 0.046 62.069 62.100 -0.130 0.000 1.007 240 T CB 1.951 70.776 68.868 -0.072 0.000 1.220 240 T HN 0.774 nan 8.240 nan 0.000 0.552 241 A N 0.637 123.395 122.820 -0.103 0.000 1.948 241 A HA -0.054 4.266 4.320 0.001 0.000 0.220 241 A C 2.339 179.909 177.584 -0.023 0.000 1.177 241 A CA 2.645 54.645 52.037 -0.063 0.000 0.636 241 A CB -1.990 16.990 19.000 -0.034 0.000 0.815 241 A HN 0.936 nan 8.150 nan 0.000 0.449 242 T N -0.284 114.260 114.554 -0.017 0.000 2.665 242 T HA -0.217 4.133 4.350 0.001 0.000 0.268 242 T C 2.049 176.773 174.700 0.040 0.000 1.035 242 T CA 2.145 64.249 62.100 0.007 0.000 1.151 242 T CB -0.234 68.631 68.868 -0.006 0.000 0.862 242 T HN 0.661 nan 8.240 nan 0.000 0.438 243 Q N 0.213 120.046 119.800 0.054 0.000 2.204 243 Q HA 0.402 4.742 4.340 0.001 0.000 0.198 243 Q C 2.476 178.623 176.000 0.246 0.000 0.946 243 Q CA 1.006 56.919 55.803 0.183 0.000 0.859 243 Q CB -0.364 28.551 28.738 0.295 0.000 0.946 243 Q HN 0.498 nan 8.270 nan 0.000 0.474 244 A N 0.299 123.140 122.820 0.036 0.000 1.968 244 A HA -0.180 4.140 4.320 0.001 0.000 0.217 244 A C 0.818 178.491 177.584 0.149 0.000 1.169 244 A CA 1.081 53.119 52.037 0.002 0.000 0.638 244 A CB -0.231 18.541 19.000 -0.381 0.000 0.812 244 A HN 0.419 nan 8.150 nan 0.000 0.446 245 Q N -0.780 119.076 119.800 0.093 0.000 2.059 245 Q HA -0.330 4.011 4.340 0.001 0.000 0.424 245 Q C 0.975 177.034 176.000 0.098 0.000 0.752 245 Q CA 1.641 57.498 55.803 0.090 0.000 0.867 245 Q CB -1.263 27.536 28.738 0.102 0.000 3.364 245 Q HN 0.807 nan 8.270 nan 0.000 0.848 246 D N 0.393 120.857 120.400 0.107 0.000 2.263 246 D HA -0.134 4.507 4.640 0.001 0.000 0.208 246 D C 1.631 178.014 176.300 0.138 0.000 0.971 246 D CA 1.918 55.980 54.000 0.105 0.000 0.867 246 D CB -0.584 40.268 40.800 0.086 0.000 0.929 246 D HN 0.686 nan 8.370 nan 0.000 0.492 247 T N -1.703 112.969 114.554 0.197 0.000 2.977 247 T HA -0.239 4.112 4.350 0.001 0.000 0.271 247 T C 0.990 175.877 174.700 0.311 0.000 1.105 247 T CA 0.823 63.080 62.100 0.262 0.000 1.116 247 T CB -0.710 68.391 68.868 0.388 0.000 0.878 247 T HN 0.197 nan 8.240 nan 0.000 0.509 248 N N 1.100 119.937 118.700 0.230 0.000 2.708 248 N HA -0.180 4.560 4.740 0.001 0.000 0.255 248 N C -0.624 175.029 175.510 0.240 0.000 1.046 248 N CA 1.018 54.168 53.050 0.167 0.000 0.715 248 N CB -2.030 36.539 38.487 0.137 0.000 0.895 248 N HN 0.984 nan 8.380 nan 0.000 0.545 249 Y N -2.423 117.872 120.300 -0.008 0.000 2.670 249 Y HA 0.786 5.336 4.550 0.001 0.000 0.334 249 Y C -0.476 175.371 175.900 -0.088 0.000 1.185 249 Y CA -0.431 57.641 58.100 -0.047 0.000 1.053 249 Y CB 0.568 38.991 38.460 -0.061 0.000 1.298 249 Y HN 0.194 nan 8.280 nan 0.000 0.459 250 T N 0.650 115.129 114.554 -0.125 0.000 2.916 250 T HA 0.765 5.115 4.350 0.001 0.000 0.292 250 T C -1.818 172.818 174.700 -0.106 0.000 1.055 250 T CA -0.675 61.282 62.100 -0.238 0.000 1.009 250 T CB 2.038 70.825 68.868 -0.135 0.000 1.118 250 T HN 1.061 nan 8.240 nan 0.000 0.497 251 L N 1.516 122.662 121.223 -0.129 0.000 2.482 251 L HA 0.831 5.171 4.340 0.001 0.000 0.263 251 L C -0.825 175.939 176.870 -0.177 0.000 0.957 251 L CA 0.164 54.950 54.840 -0.090 0.000 0.836 251 L CB 2.081 44.166 42.059 0.044 0.000 1.324 251 L HN 1.315 nan 8.230 nan 0.000 0.406 252 S N 0.693 116.212 115.700 -0.301 0.000 2.636 252 S HA 0.785 5.255 4.470 0.001 0.000 0.268 252 S C -0.726 173.452 174.600 -0.704 0.000 1.159 252 S CA -0.225 57.591 58.200 -0.640 0.000 0.815 252 S CB 1.281 64.273 63.200 -0.347 0.000 1.130 252 S HN 0.934 nan 8.310 nan 0.000 0.471 253 T N -0.613 113.447 114.554 -0.822 0.000 2.929 253 T HA 0.779 5.130 4.350 0.001 0.000 0.284 253 T C -0.338 174.180 174.700 -0.304 0.000 1.014 253 T CA -0.779 61.068 62.100 -0.421 0.000 1.051 253 T CB 0.456 69.174 68.868 -0.251 0.000 1.028 253 T HN 0.665 nan 8.240 nan 0.000 0.485 254 I N 1.933 122.337 120.570 -0.277 0.000 2.418 254 I HA 0.350 4.521 4.170 0.001 0.000 0.287 254 I C -0.083 175.890 176.117 -0.240 0.000 1.008 254 I CA -0.776 60.358 61.300 -0.277 0.000 1.104 254 I CB 2.103 39.850 38.000 -0.421 0.000 1.264 254 I HN 0.636 nan 8.210 nan 0.000 0.438 255 S N 7.137 122.736 115.700 -0.168 0.000 2.565 255 S HA 0.734 5.205 4.470 0.001 0.000 0.290 255 S C -0.373 174.119 174.600 -0.180 0.000 1.150 255 S CA -0.658 57.385 58.200 -0.260 0.000 1.058 255 S CB 1.479 64.599 63.200 -0.134 0.000 1.032 255 S HN 0.461 nan 8.310 nan 0.000 0.510 256 M N 2.257 121.693 119.600 -0.273 0.000 2.393 256 M HA 0.374 4.855 4.480 0.001 0.000 0.299 256 M C -0.007 176.274 176.300 -0.031 0.000 1.103 256 M CA -0.552 54.687 55.300 -0.102 0.000 0.910 256 M CB 2.342 34.904 32.600 -0.062 0.000 1.659 256 M HN 0.732 nan 8.290 nan 0.000 0.445 257 S N 0.609 116.205 115.700 -0.172 0.000 2.686 257 S HA 0.610 5.080 4.470 0.001 0.000 0.270 257 S C 0.322 174.975 174.600 0.089 0.000 1.194 257 S CA -0.500 57.590 58.200 -0.183 0.000 0.990 257 S CB 0.903 63.679 63.200 -0.707 0.000 1.029 257 S HN 0.764 nan 8.310 nan 0.000 0.560 258 T N -0.883 113.823 114.554 0.253 0.000 2.748 258 T HA 0.338 4.689 4.350 0.001 0.000 0.304 258 T C 0.070 174.807 174.700 0.062 0.000 1.041 258 T CA -0.472 61.748 62.100 0.200 0.000 1.033 258 T CB -0.221 68.809 68.868 0.271 0.000 0.995 258 T HN 0.625 nan 8.240 nan 0.000 0.536 259 T N 3.806 118.325 114.554 -0.059 0.000 2.744 259 T HA 0.479 4.830 4.350 0.001 0.000 0.291 259 T C -1.919 172.571 174.700 -0.351 0.000 0.957 259 T CA -0.764 61.209 62.100 -0.212 0.000 1.002 259 T CB 0.845 69.587 68.868 -0.209 0.000 0.919 259 T HN 0.610 nan 8.240 nan 0.000 0.468 260 P HA 0.302 nan 4.420 nan 0.000 0.281 260 P C -0.063 176.912 177.300 -0.540 0.000 1.281 260 P CA -0.665 61.927 63.100 -0.847 0.000 0.811 260 P CB 0.604 31.164 31.700 -1.900 0.000 1.154 261 S N -0.112 115.308 115.700 -0.468 0.000 2.593 261 S HA 0.092 4.562 4.470 0.001 0.000 0.300 261 S C 1.028 175.461 174.600 -0.279 0.000 1.267 261 S CA 1.437 59.463 58.200 -0.289 0.000 1.065 261 S CB -1.257 61.813 63.200 -0.216 0.000 0.807 261 S HN 0.953 nan 8.310 nan 0.000 0.499 262 T N 0.143 114.572 114.554 -0.208 0.000 7.880 262 T HA -0.216 4.134 4.350 0.001 0.000 0.303 262 T C 0.098 174.688 174.700 -0.184 0.000 2.087 262 T CA 0.889 62.884 62.100 -0.175 0.000 3.396 262 T CB -2.343 66.431 68.868 -0.156 0.000 1.703 262 T HN 0.755 nan 8.240 nan 0.000 0.997 263 V N 2.725 122.502 119.914 -0.228 0.000 2.465 263 V HA 0.583 4.704 4.120 0.001 0.000 0.279 263 V C 0.828 176.811 176.094 -0.186 0.000 1.045 263 V CA -0.005 62.174 62.300 -0.200 0.000 0.938 263 V CB 1.503 33.181 31.823 -0.241 0.000 0.986 263 V HN 0.579 nan 8.190 nan 0.000 0.467 264 T N 4.197 118.661 114.554 -0.151 0.000 2.875 264 T HA 0.386 4.736 4.350 0.001 0.000 0.284 264 T C 0.009 174.587 174.700 -0.203 0.000 0.995 264 T CA -0.372 61.621 62.100 -0.178 0.000 1.060 264 T CB 1.584 70.356 68.868 -0.160 0.000 0.967 264 T HN 0.378 nan 8.240 nan 0.000 0.476 265 V N 7.079 126.846 119.914 -0.246 0.000 2.540 265 V HA 0.122 4.242 4.120 0.001 0.000 0.297 265 V C -1.387 174.483 176.094 -0.374 0.000 1.024 265 V CA -0.994 61.138 62.300 -0.280 0.000 1.105 265 V CB -0.188 31.506 31.823 -0.216 0.000 0.938 265 V HN 0.748 nan 8.190 nan 0.000 0.482 266 P HA 0.246 nan 4.420 nan 0.000 0.276 266 P C -0.402 176.409 177.300 -0.814 0.000 1.252 266 P CA -0.343 62.239 63.100 -0.864 0.000 0.802 266 P CB 0.707 31.429 31.700 -1.630 0.000 1.035 267 T N 1.237 115.312 114.554 -0.798 0.000 2.794 267 T HA 0.370 4.721 4.350 0.001 0.000 0.280 267 T C -0.745 173.431 174.700 -0.874 0.000 0.987 267 T CA -0.008 61.711 62.100 -0.635 0.000 0.993 267 T CB 0.336 68.980 68.868 -0.372 0.000 0.939 267 T HN 0.324 nan 8.240 nan 0.000 0.449 268 W N 1.198 122.121 121.300 -0.629 0.000 2.639 268 W HA 0.672 5.332 4.660 0.000 0.000 0.347 268 W C 0.354 176.536 176.519 -0.562 0.000 1.067 268 W CA -0.654 56.251 57.345 -0.733 0.000 1.218 268 W CB 1.676 30.520 29.460 -1.026 0.000 1.393 268 W HN 0.468 nan 8.180 nan 0.000 0.557 269 S N 1.873 117.399 115.700 -0.289 0.000 2.566 269 S HA 0.737 5.208 4.470 0.001 0.000 0.273 269 S C -1.675 172.704 174.600 -0.368 0.000 1.157 269 S CA -0.615 57.532 58.200 -0.089 0.000 0.938 269 S CB 0.298 63.461 63.200 -0.062 0.000 1.087 269 S HN 0.266 nan 8.310 nan 0.000 0.474 270 F N 3.605 123.724 119.950 0.282 0.000 2.599 270 F HA 0.504 5.031 4.527 0.001 0.000 0.311 270 F C -1.616 174.274 175.800 0.150 0.000 1.076 270 F CA -1.695 56.431 58.000 0.209 0.000 0.937 270 F CB 1.788 40.927 39.000 0.232 0.000 1.282 270 F HN 0.331 nan 8.300 nan 0.000 0.460 271 P HA 0.043 nan 4.420 nan 0.000 0.219 271 P C 0.526 177.930 177.300 0.174 0.000 1.150 271 P CA 0.808 64.023 63.100 0.191 0.000 0.814 271 P CB 0.200 31.995 31.700 0.158 0.000 0.787 272 G N -0.194 108.722 108.800 0.193 0.000 2.425 272 G HA2 0.504 4.464 3.960 0.001 0.000 0.302 272 G HA3 0.504 4.464 3.960 0.001 0.000 0.302 272 G C -0.203 174.768 174.900 0.118 0.000 1.159 272 G CA -0.061 45.128 45.100 0.149 0.000 0.865 272 G HN 0.301 nan 8.290 nan 0.000 0.515 273 A N -0.531 122.334 122.820 0.076 0.000 2.492 273 A HA 0.475 4.795 4.320 0.001 0.000 0.236 273 A C 0.879 178.489 177.584 0.042 0.000 1.078 273 A CA 0.677 52.688 52.037 -0.043 0.000 0.773 273 A CB -0.509 18.469 19.000 -0.036 0.000 1.023 273 A HN 2.041 nan 8.150 nan 0.000 0.504 274 C N -1.646 117.536 119.300 -0.196 0.000 3.291 274 C HA 1.003 5.463 4.460 0.001 0.000 0.316 274 C C -0.218 174.557 174.990 -0.358 0.000 1.391 274 C CA -0.092 58.767 59.018 -0.264 0.000 1.394 274 C CB 0.925 28.464 27.740 -0.334 0.000 1.744 274 C HN 2.253 nan 8.230 nan 0.000 0.461 275 A N 0.583 123.107 122.820 -0.494 0.000 2.612 275 A HA 0.985 5.305 4.320 0.001 0.000 0.293 275 A C -1.253 176.123 177.584 -0.347 0.000 1.075 275 A CA -0.381 51.437 52.037 -0.366 0.000 0.680 275 A CB 1.242 20.224 19.000 -0.030 0.000 1.279 275 A HN 2.256 nan 8.150 nan 0.000 0.411 276 F N -0.981 118.794 119.950 -0.292 0.000 2.631 276 F HA 0.798 5.325 4.527 0.001 0.000 0.308 276 F C -0.813 174.851 175.800 -0.227 0.000 1.097 276 F CA -0.701 57.154 58.000 -0.243 0.000 0.952 276 F CB 1.844 40.764 39.000 -0.133 0.000 1.307 276 F HN 0.656 nan 8.300 nan 0.000 0.450 277 Q N 2.799 122.596 119.800 -0.005 0.000 2.333 277 Q HA 0.572 4.912 4.340 0.001 0.000 0.268 277 Q C -1.415 174.587 176.000 0.004 0.000 1.007 277 Q CA -0.967 54.778 55.803 -0.098 0.000 0.810 277 Q CB 2.205 30.836 28.738 -0.178 0.000 1.264 277 Q HN 0.823 nan 8.270 nan 0.000 0.452 278 V N 4.880 124.807 119.914 0.023 0.000 2.557 278 V HA -0.102 4.018 4.120 0.001 0.000 0.301 278 V C 0.842 176.908 176.094 -0.046 0.000 1.026 278 V CA 0.534 62.839 62.300 0.008 0.000 1.137 278 V CB 1.025 32.853 31.823 0.010 0.000 0.917 278 V HN 0.882 nan 8.190 nan 0.000 0.484 279 Q N 2.964 122.765 119.800 0.001 0.000 2.387 279 Q HA 0.222 4.562 4.340 0.001 0.000 0.212 279 Q C 0.695 176.737 176.000 0.070 0.000 0.925 279 Q CA 0.564 56.401 55.803 0.057 0.000 0.901 279 Q CB 0.804 29.634 28.738 0.153 0.000 1.020 279 Q HN 0.899 nan 8.270 nan 0.000 0.545 280 E N -1.039 119.207 120.200 0.076 0.000 2.331 280 E HA 0.469 4.819 4.350 0.001 0.000 0.275 280 E C -0.512 176.141 176.600 0.088 0.000 0.895 280 E CA -0.006 56.465 56.400 0.118 0.000 0.753 280 E CB 1.633 31.466 29.700 0.220 0.000 1.216 280 E HN 0.212 nan 8.360 nan 0.000 0.434 281 G N 2.715 111.574 108.800 0.099 0.000 2.472 281 G HA2 -0.128 3.832 3.960 0.001 0.000 0.205 281 G HA3 -0.128 3.832 3.960 0.001 0.000 0.205 281 G C -1.141 173.784 174.900 0.041 0.000 1.270 281 G CA -0.503 44.648 45.100 0.084 0.000 0.974 281 G HN 0.586 nan 8.290 nan 0.000 0.542 282 R N -0.937 119.577 120.500 0.023 0.000 2.531 282 R HA 0.561 4.901 4.340 0.001 0.000 0.293 282 R C -1.270 175.017 176.300 -0.023 0.000 1.124 282 R CA -0.700 55.403 56.100 0.005 0.000 0.945 282 R CB 2.302 32.605 30.300 0.006 0.000 1.195 282 R HN 0.547 nan 8.270 nan 0.000 0.433 283 V N 3.502 123.399 119.914 -0.027 0.000 2.531 283 V HA 0.350 4.471 4.120 0.001 0.000 0.301 283 V C -0.065 175.975 176.094 -0.090 0.000 1.034 283 V CA -0.918 61.348 62.300 -0.057 0.000 0.865 283 V CB 2.283 34.104 31.823 -0.004 0.000 0.995 283 V HN 0.426 nan 8.190 nan 0.000 0.424 284 V N 5.500 125.221 119.914 -0.321 0.000 2.432 284 V HA 0.474 4.594 4.120 0.001 0.000 0.275 284 V C 0.006 176.011 176.094 -0.148 0.000 1.043 284 V CA -0.358 61.722 62.300 -0.366 0.000 0.925 284 V CB 1.693 32.985 31.823 -0.885 0.000 0.985 284 V HN 0.605 nan 8.190 nan 0.000 0.466 285 V N 5.304 125.247 119.914 0.048 0.000 2.628 285 V HA 0.605 4.726 4.120 0.001 0.000 0.306 285 V C -0.495 175.690 176.094 0.152 0.000 1.045 285 V CA -0.355 62.064 62.300 0.199 0.000 0.905 285 V CB 1.979 33.957 31.823 0.259 0.000 0.997 285 V HN 1.015 nan 8.190 nan 0.000 0.436 286 Q N 5.516 125.448 119.800 0.221 0.000 2.290 286 Q HA 0.612 4.953 4.340 0.001 0.000 0.269 286 Q C -1.876 174.271 176.000 0.245 0.000 1.016 286 Q CA -0.492 55.430 55.803 0.197 0.000 0.754 286 Q CB 1.697 30.543 28.738 0.180 0.000 1.247 286 Q HN 0.774 nan 8.270 nan 0.000 0.451 287 I N 4.070 124.765 120.570 0.208 0.000 2.418 287 I HA 0.610 4.781 4.170 0.001 0.000 0.287 287 I C 0.889 177.168 176.117 0.269 0.000 1.008 287 I CA -0.357 61.069 61.300 0.211 0.000 1.104 287 I CB 1.572 39.603 38.000 0.052 0.000 1.264 287 I HN 0.975 nan 8.210 nan 0.000 0.438 288 G N 5.485 114.437 108.800 0.253 0.000 2.583 288 G HA2 -0.280 3.680 3.960 0.001 0.000 0.292 288 G HA3 -0.280 3.680 3.960 0.001 0.000 0.292 288 G C 0.334 175.362 174.900 0.214 0.000 1.203 288 G CA 0.411 45.659 45.100 0.246 0.000 0.987 288 G HN 0.642 nan 8.290 nan 0.000 0.554 289 D N 0.430 120.941 120.400 0.186 0.000 2.328 289 D HA 0.249 4.889 4.640 0.001 0.000 0.221 289 D C 0.508 176.811 176.300 0.004 0.000 1.072 289 D CA 0.275 54.305 54.000 0.049 0.000 0.850 289 D CB 0.003 40.774 40.800 -0.048 0.000 0.922 289 D HN 0.313 nan 8.370 nan 0.000 0.516 290 Y N 1.035 121.375 120.300 0.068 0.000 2.300 290 Y HA 0.372 4.923 4.550 0.001 0.000 0.328 290 Y C 1.067 177.004 175.900 0.062 0.000 1.270 290 Y CA -0.988 57.151 58.100 0.065 0.000 1.352 290 Y CB 0.595 39.098 38.460 0.073 0.000 1.286 290 Y HN -0.183 nan 8.280 nan 0.000 0.536 291 A N 1.575 124.530 122.820 0.225 0.000 2.462 291 A HA 0.529 4.849 4.320 0.001 0.000 0.243 291 A C 0.188 177.862 177.584 0.151 0.000 1.076 291 A CA -0.227 51.899 52.037 0.148 0.000 0.773 291 A CB -0.503 18.565 19.000 0.114 0.000 1.010 291 A HN 0.879 nan 8.150 nan 0.000 0.493 292 A N 2.227 125.119 122.820 0.121 0.000 2.520 292 A HA 0.517 4.837 4.320 0.001 0.000 0.235 292 A C 0.556 178.186 177.584 0.076 0.000 1.065 292 A CA 0.642 52.742 52.037 0.105 0.000 0.764 292 A CB -0.088 18.979 19.000 0.110 0.000 1.002 292 A HN 0.926 nan 8.150 nan 0.000 0.502 293 T N 1.460 116.044 114.554 0.050 0.000 2.921 293 T HA 0.356 4.707 4.350 0.001 0.000 0.297 293 T C -0.731 173.969 174.700 0.001 0.000 1.013 293 T CA -0.450 61.667 62.100 0.029 0.000 0.990 293 T CB 1.319 70.201 68.868 0.022 0.000 1.023 293 T HN 0.743 nan 8.240 nan 0.000 0.447 294 E N 2.796 122.994 120.200 -0.002 0.000 2.200 294 E HA 0.458 4.809 4.350 0.001 0.000 0.283 294 E C -1.061 175.534 176.600 -0.007 0.000 1.015 294 E CA -0.596 55.792 56.400 -0.020 0.000 0.819 294 E CB 0.572 30.264 29.700 -0.013 0.000 1.081 294 E HN 0.303 nan 8.360 nan 0.000 0.397 295 L N 3.266 124.487 121.223 -0.003 0.000 2.334 295 L HA 0.575 4.915 4.340 0.001 0.000 0.275 295 L C 0.614 177.485 176.870 0.002 0.000 1.036 295 L CA -0.044 54.795 54.840 -0.002 0.000 0.807 295 L CB 1.919 43.986 42.059 0.015 0.000 1.231 295 L HN 0.650 nan 8.230 nan 0.000 0.438 296 G N -0.294 108.500 108.800 -0.009 0.000 3.209 296 G HA2 0.526 4.486 3.960 0.001 0.000 0.236 296 G HA3 0.526 4.486 3.960 0.001 0.000 0.236 296 G C -0.942 173.934 174.900 -0.039 0.000 1.329 296 G CA -0.484 44.614 45.100 -0.003 0.000 1.015 296 G HN 0.595 nan 8.290 nan 0.000 0.571 297 S N -0.882 114.800 115.700 -0.030 0.000 2.546 297 S HA 0.381 4.851 4.470 0.001 0.000 0.290 297 S C 1.431 175.838 174.600 -0.320 0.000 1.290 297 S CA 0.664 58.801 58.200 -0.105 0.000 1.069 297 S CB 0.738 63.917 63.200 -0.035 0.000 0.846 297 S HN 2.437 nan 8.310 nan 0.000 0.495 298 G N 1.857 110.357 108.800 -0.499 0.000 2.205 298 G HA2 -0.236 3.725 3.960 0.001 0.000 0.261 298 G HA3 -0.236 3.725 3.960 0.001 0.000 0.261 298 G C -0.272 174.269 174.900 -0.598 0.000 0.980 298 G CA 0.204 44.720 45.100 -0.973 0.000 0.632 298 G HN 0.753 nan 8.290 nan 0.000 0.533 299 D N 0.123 120.323 120.400 -0.333 0.000 2.372 299 D HA 0.496 5.136 4.640 0.001 0.000 0.243 299 D C 0.401 176.509 176.300 -0.320 0.000 1.121 299 D CA 0.197 54.040 54.000 -0.261 0.000 0.898 299 D CB 1.771 42.486 40.800 -0.141 0.000 1.202 299 D HN 0.209 nan 8.370 nan 0.000 0.428 300 V N 1.089 120.788 119.914 -0.359 0.000 2.540 300 V HA 0.651 4.772 4.120 0.001 0.000 0.302 300 V C -0.041 175.771 176.094 -0.470 0.000 1.035 300 V CA -0.907 61.146 62.300 -0.411 0.000 0.873 300 V CB 1.659 33.264 31.823 -0.362 0.000 0.992 300 V HN 0.668 nan 8.190 nan 0.000 0.428 301 A N 4.603 126.968 122.820 -0.757 0.000 2.330 301 A HA 0.876 5.196 4.320 0.001 0.000 0.327 301 A C -1.249 175.906 177.584 -0.714 0.000 1.155 301 A CA -0.403 51.149 52.037 -0.809 0.000 0.803 301 A CB 0.973 19.302 19.000 -1.119 0.000 1.208 301 A HN 0.811 nan 8.150 nan 0.000 0.477 302 F N 2.461 121.906 119.950 -0.841 0.000 2.507 302 F HA 0.740 5.268 4.527 0.000 0.000 0.325 302 F C -1.105 174.389 175.800 -0.509 0.000 1.116 302 F CA -0.959 56.607 58.000 -0.722 0.000 0.930 302 F CB 1.421 39.775 39.000 -1.077 0.000 1.146 302 F HN 0.366 nan 8.300 nan 0.000 0.447 303 I N 8.070 127.897 120.570 -1.239 0.000 2.420 303 I HA 0.369 4.539 4.170 0.001 0.000 0.282 303 I C -2.381 173.167 176.117 -0.947 0.000 1.019 303 I CA -2.121 58.651 61.300 -0.880 0.000 1.130 303 I CB 1.543 39.057 38.000 -0.809 0.000 1.262 303 I HN 0.430 nan 8.210 nan 0.000 0.454 304 P HA 0.052 nan 4.420 nan 0.000 0.267 304 P C 0.389 177.628 177.300 -0.102 0.000 1.200 304 P CA -0.164 62.793 63.100 -0.239 0.000 0.772 304 P CB 0.505 32.220 31.700 0.025 0.000 0.855 305 G N 1.660 110.452 108.800 -0.013 0.000 2.265 305 G HA2 0.272 4.232 3.960 0.001 0.000 0.240 305 G HA3 0.272 4.232 3.960 0.001 0.000 0.240 305 G C 1.079 176.040 174.900 0.102 0.000 1.270 305 G CA 0.358 45.506 45.100 0.079 0.000 0.901 305 G HN 0.898 nan 8.290 nan 0.000 0.507 306 G N 0.303 109.186 108.800 0.138 0.000 2.179 306 G HA2 -0.189 3.771 3.960 0.001 0.000 0.260 306 G HA3 -0.189 3.771 3.960 0.001 0.000 0.260 306 G C 0.284 175.258 174.900 0.123 0.000 0.977 306 G CA 0.344 45.516 45.100 0.120 0.000 0.641 306 G HN 1.270 nan 8.290 nan 0.000 0.533 307 V N 1.004 121.007 119.914 0.148 0.000 2.532 307 V HA 0.468 4.588 4.120 0.001 0.000 0.295 307 V C 0.604 176.854 176.094 0.260 0.000 1.041 307 V CA -0.821 61.577 62.300 0.163 0.000 0.926 307 V CB 1.754 33.656 31.823 0.132 0.000 0.992 307 V HN 0.382 nan 8.190 nan 0.000 0.457 308 E N 3.672 124.000 120.200 0.214 0.000 2.349 308 E HA 0.567 4.918 4.350 0.001 0.000 0.265 308 E C -1.096 175.720 176.600 0.360 0.000 1.064 308 E CA -0.117 56.408 56.400 0.208 0.000 0.886 308 E CB 1.339 31.080 29.700 0.068 0.000 1.036 308 E HN 0.560 nan 8.360 nan 0.000 0.413 309 F N -1.216 118.824 119.950 0.151 0.000 2.693 309 F HA 0.593 5.121 4.527 0.000 0.000 0.309 309 F C -1.394 174.554 175.800 0.246 0.000 1.129 309 F CA -1.222 56.896 58.000 0.197 0.000 0.948 309 F CB 1.234 40.370 39.000 0.228 0.000 1.315 309 F HN 0.107 nan 8.300 nan 0.000 0.447 310 K N 1.782 122.369 120.400 0.311 0.000 2.422 310 K HA 0.599 4.920 4.320 0.001 0.000 0.251 310 K C -1.943 174.904 176.600 0.412 0.000 0.933 310 K CA -0.958 55.442 56.287 0.187 0.000 0.798 310 K CB 2.877 35.423 32.500 0.077 0.000 1.238 310 K HN 0.797 nan 8.250 nan 0.000 0.428 311 Y N -0.294 120.170 120.300 0.274 0.000 2.581 311 Y HA 0.722 5.273 4.550 0.000 0.000 0.345 311 Y C -1.270 174.731 175.900 0.168 0.000 1.036 311 Y CA -1.414 56.791 58.100 0.175 0.000 1.042 311 Y CB 1.150 39.696 38.460 0.142 0.000 1.289 311 Y HN 0.649 nan 8.280 nan 0.000 0.471 312 Y N -1.148 119.174 120.300 0.038 0.000 2.624 312 Y HA 0.654 5.204 4.550 0.000 0.000 0.334 312 Y C -1.272 174.652 175.900 0.041 0.000 1.155 312 Y CA -1.560 56.504 58.100 -0.061 0.000 1.046 312 Y CB 1.173 39.568 38.460 -0.108 0.000 1.316 312 Y HN 0.789 nan 8.280 nan 0.000 0.457 313 S N 1.604 117.420 115.700 0.194 0.000 2.465 313 S HA 0.217 4.687 4.470 0.001 0.000 0.279 313 S C 0.562 175.280 174.600 0.197 0.000 1.201 313 S CA -0.405 57.859 58.200 0.108 0.000 1.053 313 S CB 0.622 63.871 63.200 0.081 0.000 0.953 313 S HN 0.767 nan 8.310 nan 0.000 0.488 314 E N 3.175 123.430 120.200 0.092 0.000 2.107 314 E HA 0.072 4.422 4.350 0.001 0.000 0.191 314 E C 1.017 177.605 176.600 -0.020 0.000 0.982 314 E CA 0.537 56.992 56.400 0.092 0.000 0.809 314 E CB -0.217 29.509 29.700 0.044 0.000 0.756 314 E HN 0.759 nan 8.360 nan 0.000 0.459 315 A N 0.015 122.832 122.820 -0.005 0.000 2.366 315 A HA 0.113 4.433 4.320 0.001 0.000 0.249 315 A C 0.373 177.994 177.584 0.062 0.000 1.084 315 A CA -0.279 51.746 52.037 -0.019 0.000 0.794 315 A CB 0.026 19.069 19.000 0.073 0.000 1.034 315 A HN 0.084 nan 8.150 nan 0.000 0.491 316 Y N -0.258 120.179 120.300 0.228 0.000 2.403 316 Y HA 0.060 4.610 4.550 0.001 0.000 0.291 316 Y C 0.438 176.612 175.900 0.457 0.000 1.143 316 Y CA 1.564 59.843 58.100 0.299 0.000 1.257 316 Y CB -0.258 38.356 38.460 0.257 0.000 0.984 316 Y HN 0.516 nan 8.280 nan 0.000 0.550 317 F N -0.879 119.278 119.950 0.344 0.000 2.604 317 F HA 0.607 5.134 4.527 0.001 0.000 0.316 317 F C -0.883 175.037 175.800 0.200 0.000 1.136 317 F CA -0.986 57.212 58.000 0.331 0.000 0.989 317 F CB 1.262 40.427 39.000 0.275 0.000 1.258 317 F HN -0.409 nan 8.300 nan 0.000 0.451 318 S N 4.843 120.310 115.700 -0.389 0.000 2.570 318 S HA 0.612 5.083 4.470 0.001 0.000 0.286 318 S C -1.620 172.626 174.600 -0.591 0.000 1.099 318 S CA -0.925 57.094 58.200 -0.302 0.000 0.913 318 S CB 2.178 65.297 63.200 -0.135 0.000 1.085 318 S HN 0.673 nan 8.310 nan 0.000 0.480 319 K N 1.838 122.065 120.400 -0.288 0.000 2.507 319 K HA 0.666 4.987 4.320 0.001 0.000 0.251 319 K C -1.291 175.235 176.600 -0.123 0.000 0.943 319 K CA -0.662 55.496 56.287 -0.214 0.000 0.794 319 K CB 1.398 33.891 32.500 -0.013 0.000 1.188 319 K HN 0.536 nan 8.250 nan 0.000 0.428 320 V N 1.771 121.578 119.914 -0.178 0.000 2.864 320 V HA 0.611 4.732 4.120 0.001 0.000 0.314 320 V C -1.036 174.967 176.094 -0.151 0.000 1.073 320 V CA -1.186 61.027 62.300 -0.145 0.000 0.956 320 V CB 1.590 33.266 31.823 -0.245 0.000 1.023 320 V HN 0.736 nan 8.190 nan 0.000 0.435 321 L N 4.207 125.342 121.223 -0.147 0.000 2.290 321 L HA 0.683 5.024 4.340 0.001 0.000 0.284 321 L C -0.822 175.980 176.870 -0.114 0.000 1.078 321 L CA 0.016 54.711 54.840 -0.242 0.000 0.815 321 L CB 0.795 42.603 42.059 -0.418 0.000 1.162 321 L HN 0.812 nan 8.230 nan 0.000 0.435 322 F N 5.772 125.539 119.950 -0.306 0.000 2.529 322 F HA 0.690 5.217 4.527 0.000 0.000 0.320 322 F C -1.408 174.205 175.800 -0.312 0.000 1.118 322 F CA -0.691 57.140 58.000 -0.281 0.000 0.915 322 F CB 1.766 40.561 39.000 -0.343 0.000 1.161 322 F HN 0.319 nan 8.300 nan 0.000 0.445 323 V N 5.091 124.208 119.914 -1.329 0.000 2.789 323 V HA 0.814 4.934 4.120 0.001 0.000 0.311 323 V C -1.525 173.739 176.094 -1.384 0.000 1.073 323 V CA -0.127 61.510 62.300 -1.106 0.000 0.921 323 V CB 2.056 33.287 31.823 -0.987 0.000 1.009 323 V HN 0.944 nan 8.190 nan 0.000 0.426 324 S N 4.138 119.371 115.700 -0.778 0.000 2.548 324 S HA 0.570 5.040 4.470 0.001 0.000 0.276 324 S C -0.712 173.860 174.600 -0.047 0.000 1.129 324 S CA -0.172 57.786 58.200 -0.402 0.000 0.931 324 S CB 1.884 64.959 63.200 -0.209 0.000 1.068 324 S HN 1.253 nan 8.310 nan 0.000 0.480 325 S N 3.113 118.900 115.700 0.146 0.000 2.545 325 S HA 0.714 5.184 4.470 0.001 0.000 0.275 325 S C 0.526 175.210 174.600 0.140 0.000 1.299 325 S CA 0.958 59.288 58.200 0.215 0.000 1.048 325 S CB -0.209 63.154 63.200 0.271 0.000 0.938 325 S HN 2.129 nan 8.310 nan 0.000 0.496 326 G N 2.650 111.531 108.800 0.135 0.000 2.612 326 G HA2 -0.133 3.827 3.960 0.001 0.000 0.686 326 G HA3 -0.133 3.827 3.960 0.001 0.000 0.686 326 G C 0.277 175.212 174.900 0.058 0.000 1.274 326 G CA -0.096 45.064 45.100 0.100 0.000 0.849 326 G HN 1.511 nan 8.290 nan 0.000 0.595 327 S N -1.501 114.225 115.700 0.044 0.000 2.556 327 S HA 0.322 4.792 4.470 0.001 0.000 0.216 327 S C 0.445 175.039 174.600 -0.009 0.000 0.970 327 S CA 0.971 59.174 58.200 0.005 0.000 0.912 327 S CB 0.467 63.673 63.200 0.009 0.000 0.790 327 S HN 0.576 nan 8.310 nan 0.000 0.504 328 D N 1.525 121.933 120.400 0.014 0.000 2.908 328 D HA 0.269 4.910 4.640 0.001 0.000 0.361 328 D C 0.548 176.816 176.300 -0.054 0.000 1.416 328 D CA -0.145 53.862 54.000 0.013 0.000 0.796 328 D CB 0.840 41.694 40.800 0.089 0.000 1.185 328 D HN 0.432 nan 8.370 nan 0.000 0.451 329 G N 0.499 109.174 108.800 -0.207 0.000 2.535 329 G HA2 0.172 4.132 3.960 0.001 0.000 0.282 329 G HA3 0.172 4.132 3.960 0.001 0.000 0.282 329 G C 1.185 175.507 174.900 -0.964 0.000 1.350 329 G CA -0.458 44.252 45.100 -0.651 0.000 1.039 329 G HN 0.157 nan 8.290 nan 0.000 0.509 330 L N 0.279 120.709 121.223 -1.322 0.000 2.021 330 L HA -0.186 4.154 4.340 0.001 0.000 0.215 330 L C 2.644 179.034 176.870 -0.801 0.000 1.074 330 L CA 3.141 57.316 54.840 -1.107 0.000 0.760 330 L CB -0.666 40.791 42.059 -1.003 0.000 0.889 330 L HN 0.732 nan 8.230 nan 0.000 0.433 331 D N -1.488 118.454 120.400 -0.764 0.000 2.084 331 D HA -0.295 4.345 4.640 0.001 0.000 0.194 331 D C 2.033 178.126 176.300 -0.345 0.000 0.990 331 D CA 1.574 55.246 54.000 -0.547 0.000 0.826 331 D CB -0.766 39.799 40.800 -0.392 0.000 0.971 331 D HN 0.443 nan 8.370 nan 0.000 0.453 332 Q N 0.511 120.149 119.800 -0.270 0.000 2.124 332 Q HA -0.143 4.197 4.340 0.001 0.000 0.202 332 Q C 1.925 177.828 176.000 -0.162 0.000 0.977 332 Q CA 1.435 57.115 55.803 -0.206 0.000 0.850 332 Q CB -0.569 28.081 28.738 -0.147 0.000 0.901 332 Q HN 0.380 nan 8.270 nan 0.000 0.429 333 N N -0.384 118.218 118.700 -0.164 0.000 2.084 333 N HA -0.142 4.598 4.740 0.001 0.000 0.190 333 N C 1.682 177.175 175.510 -0.028 0.000 1.030 333 N CA 1.438 54.472 53.050 -0.026 0.000 0.849 333 N CB -0.137 38.404 38.487 0.091 0.000 1.012 333 N HN 0.348 nan 8.380 nan 0.000 0.423 334 L N 0.505 121.652 121.223 -0.127 0.000 2.046 334 L HA -0.120 4.220 4.340 0.001 0.000 0.208 334 L C 2.567 179.398 176.870 -0.066 0.000 1.077 334 L CA 0.655 55.454 54.840 -0.068 0.000 0.747 334 L CB -0.469 41.505 42.059 -0.143 0.000 0.896 334 L HN -0.029 nan 8.230 nan 0.000 0.432 335 V N 0.252 120.072 119.914 -0.157 0.000 2.255 335 V HA -0.296 3.825 4.120 0.001 0.000 0.247 335 V C 2.220 178.230 176.094 -0.140 0.000 1.051 335 V CA 2.017 64.175 62.300 -0.237 0.000 1.018 335 V CB -0.672 30.844 31.823 -0.511 0.000 0.641 335 V HN 0.492 nan 8.190 nan 0.000 0.445 336 N N 0.797 119.435 118.700 -0.104 0.000 2.223 336 N HA -0.097 4.644 4.740 0.001 0.000 0.185 336 N C 1.667 177.185 175.510 0.013 0.000 1.016 336 N CA 1.504 54.532 53.050 -0.037 0.000 0.863 336 N CB -0.496 37.982 38.487 -0.015 0.000 0.983 336 N HN 0.540 nan 8.380 nan 0.000 0.429 337 G N -1.091 107.726 108.800 0.029 0.000 3.042 337 G HA2 0.318 4.279 3.960 0.001 0.000 0.212 337 G HA3 0.318 4.279 3.960 0.001 0.000 0.212 337 G C 0.636 175.559 174.900 0.038 0.000 1.166 337 G CA 0.353 45.480 45.100 0.045 0.000 0.767 337 G HN 0.411 nan 8.290 nan 0.000 0.546 338 G N -0.741 108.090 108.800 0.052 0.000 3.217 338 G HA2 0.642 4.602 3.960 0.001 0.000 0.213 338 G HA3 0.642 4.602 3.960 0.001 0.000 0.213 338 G C -1.213 173.763 174.900 0.128 0.000 1.294 338 G CA -0.465 44.681 45.100 0.076 0.000 0.987 338 G HN 0.047 nan 8.290 nan 0.000 0.584 339 E N -0.084 120.217 120.200 0.168 0.000 2.383 339 E HA 0.272 4.622 4.350 0.001 0.000 0.275 339 E C -0.919 175.808 176.600 0.211 0.000 0.918 339 E CA -0.625 55.888 56.400 0.189 0.000 0.764 339 E CB 2.307 32.085 29.700 0.129 0.000 1.252 339 E HN 0.554 nan 8.360 nan 0.000 0.449 340 E N 1.110 121.382 120.200 0.121 0.000 2.442 340 E HA 0.013 4.363 4.350 0.001 0.000 0.262 340 E C -0.722 175.930 176.600 0.086 0.000 1.004 340 E CA 0.534 56.853 56.400 -0.135 0.000 0.928 340 E CB 0.937 30.552 29.700 -0.141 0.000 0.937 340 E HN 0.299 nan 8.360 nan 0.000 0.446 341 W N 2.063 123.220 121.300 -0.239 0.000 3.129 341 W HA 0.143 4.803 4.660 0.001 0.000 0.333 341 W C -0.059 176.376 176.519 -0.140 0.000 1.141 341 W CA -0.689 56.575 57.345 -0.136 0.000 1.224 341 W CB 1.764 31.172 29.460 -0.087 0.000 1.393 341 W HN 0.569 nan 8.180 nan 0.000 0.499 342 S N 2.077 117.334 115.700 -0.738 0.000 2.572 342 S HA 0.200 4.671 4.470 0.001 0.000 0.228 342 S C -0.031 174.183 174.600 -0.643 0.000 0.963 342 S CA -0.161 57.692 58.200 -0.577 0.000 0.939 342 S CB 0.498 63.414 63.200 -0.473 0.000 0.804 342 S HN 0.261 nan 8.310 nan 0.000 0.480 343 S N 0.421 115.606 115.700 -0.858 0.000 2.569 343 S HA 0.486 4.956 4.470 0.001 0.000 0.280 343 S C 0.746 175.293 174.600 -0.087 0.000 1.111 343 S CA -0.311 57.603 58.200 -0.477 0.000 0.887 343 S CB 1.762 64.664 63.200 -0.497 0.000 1.095 343 S HN 0.534 nan 8.310 nan 0.000 0.476 344 V N 1.189 121.060 119.914 -0.072 0.000 3.217 344 V HA 0.308 4.428 4.120 0.001 0.000 0.264 344 V C 0.712 176.878 176.094 0.120 0.000 1.135 344 V CA 0.639 62.974 62.300 0.058 0.000 1.142 344 V CB -0.397 31.409 31.823 -0.029 0.000 0.754 344 V HN 0.497 nan 8.190 nan 0.000 0.484 345 S N 0.912 116.629 115.700 0.029 0.000 2.565 345 S HA 0.765 5.235 4.470 0.001 0.000 0.290 345 S C -0.429 174.224 174.600 0.090 0.000 1.150 345 S CA -0.544 57.573 58.200 -0.137 0.000 1.058 345 S CB 1.202 64.245 63.200 -0.261 0.000 1.032 345 S HN 0.532 nan 8.310 nan 0.000 0.510 346 F N 0.773 120.793 119.950 0.118 0.000 2.380 346 F HA 0.732 5.259 4.527 0.001 0.000 0.319 346 F C -2.550 173.107 175.800 -0.237 0.000 1.113 346 F CA -3.136 54.763 58.000 -0.169 0.000 1.056 346 F CB -1.510 37.286 39.000 -0.341 0.000 1.289 346 F HN 0.242 nan 8.300 nan 0.000 0.515 347 P HA 0.154 nan 4.420 nan 0.000 0.267 347 P C 0.031 177.286 177.300 -0.075 0.000 1.200 347 P CA 0.193 63.192 63.100 -0.169 0.000 0.772 347 P CB 0.803 32.310 31.700 -0.321 0.000 0.855 348 A N 1.924 124.705 122.820 -0.065 0.000 2.167 348 A HA -0.017 4.303 4.320 0.001 0.000 0.214 348 A C 0.497 177.994 177.584 -0.146 0.000 1.151 348 A CA 1.088 53.067 52.037 -0.096 0.000 0.735 348 A CB -0.354 18.595 19.000 -0.086 0.000 0.802 348 A HN 0.501 nan 8.150 nan 0.000 0.467 349 D N -2.141 118.202 120.400 -0.094 0.000 2.457 349 D HA 0.369 5.010 4.640 0.001 0.000 0.240 349 D C -0.602 175.700 176.300 0.004 0.000 1.041 349 D CA -0.456 53.484 54.000 -0.099 0.000 0.861 349 D CB 0.849 41.654 40.800 0.009 0.000 1.394 349 D HN 0.377 nan 8.370 nan 0.000 0.473 350 W N 0.000 121.393 121.300 0.156 0.000 2.388 350 W HA 0.000 4.660 4.660 0.001 0.000 0.303 350 W CA 0.000 57.373 57.345 0.047 0.000 1.226 350 W CB 0.000 29.417 29.460 -0.071 0.000 1.126 350 W HN 0.000 nan 8.180 nan 0.000 0.535