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 2z4y_1_B DATA FIRST_RESID 4 DATA SEQUENCE NKMEAKIDEL INNDPVWSSQ NESLISKPYN HILLXXXXXX XXXXIVQINR DATA SEQUENCE VMNLPKDQLA IVSQIVELLH NSSLLIDDIE DNAPLRRGQT TSHLIFGVPS DATA SEQUENCE TINTANYMYF RAMQLVSQLT TKEPLYHNLI TIFNEELINL HRGQGLDIYW DATA SEQUENCE RDFLPEIIPT QEMYLNMVMN KTGGLFRLTL RLMEALSPSX XXXXSLVPFI DATA SEQUENCE NLLGIIYQIR DDYLNLKDFX XXXXXGFAED ITEGKLSFPI VHALNFTKTK DATA SEQUENCE GQTEQHNEIL RILLLRTSDK DIKLKLIQIL EFDTNSLAYT KNFINQLVNM DATA SEQUENCE IKN 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.510 175.510 -0.000 0.000 1.280 4 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 4 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 5 K N 1.554 121.953 120.400 -0.001 0.000 2.057 5 K HA 0.068 4.388 4.320 0.001 0.000 0.207 5 K C 1.887 178.487 176.600 -0.000 0.000 1.049 5 K CA 1.480 57.767 56.287 -0.001 0.000 0.931 5 K CB -0.318 32.181 32.500 -0.001 0.000 0.714 5 K HN 0.404 nan 8.250 nan 0.000 0.440 6 M N 0.383 119.983 119.600 -0.000 0.000 2.080 6 M HA -0.235 4.245 4.480 0.001 0.000 0.260 6 M C 1.633 177.933 176.300 0.000 0.000 1.068 6 M CA 1.943 57.243 55.300 -0.000 0.000 1.109 6 M CB -0.253 32.347 32.600 -0.000 0.000 1.342 6 M HN 0.216 nan 8.290 nan 0.000 0.405 7 E N 0.129 120.329 120.200 -0.000 0.000 2.058 7 E HA -0.208 4.143 4.350 0.001 0.000 0.194 7 E C 1.993 178.593 176.600 0.000 0.000 0.997 7 E CA 1.434 57.834 56.400 -0.000 0.000 0.801 7 E CB -0.222 29.478 29.700 -0.000 0.000 0.746 7 E HN 0.690 nan 8.360 nan 0.000 0.450 8 A N 1.485 124.305 122.820 0.000 0.000 1.908 8 A HA -0.252 4.069 4.320 0.001 0.000 0.218 8 A C 1.990 179.575 177.584 0.001 0.000 1.181 8 A CA 1.674 53.711 52.037 0.000 0.000 0.627 8 A CB -0.346 18.654 19.000 -0.000 0.000 0.818 8 A HN 0.058 nan 8.150 nan 0.000 0.445 9 K N -0.625 119.776 120.400 0.001 0.000 2.057 9 K HA -0.075 4.246 4.320 0.001 0.000 0.207 9 K C 1.787 178.388 176.600 0.002 0.000 1.049 9 K CA 1.345 57.633 56.287 0.001 0.000 0.931 9 K CB -0.238 32.262 32.500 0.001 0.000 0.714 9 K HN 0.407 nan 8.250 nan 0.000 0.440 10 I N 1.445 122.016 120.570 0.002 0.000 2.315 10 I HA -0.230 3.941 4.170 0.001 0.000 0.248 10 I C 1.818 177.936 176.117 0.002 0.000 1.117 10 I CA 1.479 62.780 61.300 0.002 0.000 1.404 10 I CB -0.919 37.082 38.000 0.001 0.000 1.071 10 I HN 0.183 nan 8.210 nan 0.000 0.419 11 D N 0.799 121.200 120.400 0.001 0.000 2.097 11 D HA -0.228 4.412 4.640 0.001 0.000 0.195 11 D C 2.162 178.462 176.300 0.001 0.000 0.989 11 D CA 1.289 55.290 54.000 0.001 0.000 0.827 11 D CB 0.126 40.926 40.800 0.000 0.000 0.966 11 D HN 0.280 nan 8.370 nan 0.000 0.456 12 E N -0.591 119.610 120.200 0.002 0.000 2.077 12 E HA -0.153 4.197 4.350 0.001 0.000 0.193 12 E C 2.043 178.646 176.600 0.005 0.000 0.989 12 E CA 0.642 57.044 56.400 0.003 0.000 0.800 12 E CB -0.249 29.453 29.700 0.003 0.000 0.746 12 E HN 0.193 nan 8.360 nan 0.000 0.452 13 L N 1.141 122.367 121.223 0.005 0.000 1.970 13 L HA -0.172 4.169 4.340 0.001 0.000 0.212 13 L C 2.308 179.182 176.870 0.006 0.000 1.071 13 L CA 2.145 56.990 54.840 0.007 0.000 0.751 13 L CB -0.569 41.494 42.059 0.007 0.000 0.889 13 L HN 0.468 nan 8.230 nan 0.000 0.432 14 I N -3.363 117.209 120.570 0.003 0.000 2.830 14 I HA -0.093 4.078 4.170 0.001 0.000 0.263 14 I C 1.296 177.413 176.117 0.000 0.000 1.230 14 I CA 1.182 62.483 61.300 0.001 0.000 1.480 14 I CB -0.641 37.359 38.000 -0.001 0.000 1.095 14 I HN 0.294 nan 8.210 nan 0.000 0.455 15 N N 1.624 120.324 118.700 0.001 0.000 2.336 15 N HA 0.120 4.861 4.740 0.001 0.000 0.189 15 N C -0.174 175.337 175.510 0.002 0.000 1.113 15 N CA 0.177 53.227 53.050 0.000 0.000 0.858 15 N CB 0.021 38.508 38.487 0.000 0.000 0.970 15 N HN 0.462 nan 8.380 nan 0.000 0.471 16 N N 0.628 119.331 118.700 0.004 0.000 2.432 16 N HA 0.176 4.916 4.740 0.001 0.000 0.292 16 N C -0.684 174.831 175.510 0.009 0.000 1.193 16 N CA -0.395 52.660 53.050 0.007 0.000 0.878 16 N CB 1.379 39.873 38.487 0.011 0.000 1.252 16 N HN -0.098 nan 8.380 nan 0.000 0.520 17 D N 0.759 121.165 120.400 0.011 0.000 2.361 17 D HA 0.190 4.831 4.640 0.001 0.000 0.239 17 D C -1.877 174.437 176.300 0.023 0.000 1.200 17 D CA -0.516 53.491 54.000 0.011 0.000 0.915 17 D CB 0.067 40.875 40.800 0.014 0.000 1.170 17 D HN 0.274 nan 8.370 nan 0.000 0.444 18 P HA 0.007 nan 4.420 nan 0.000 0.268 18 P C -0.483 176.870 177.300 0.088 0.000 1.204 18 P CA -0.196 62.929 63.100 0.040 0.000 0.768 18 P CB 0.429 32.138 31.700 0.015 0.000 0.842 19 V N 5.019 124.994 119.914 0.102 0.000 2.508 19 V HA 0.130 4.251 4.120 0.001 0.000 0.281 19 V C 0.139 176.387 176.094 0.258 0.000 1.041 19 V CA 0.081 62.459 62.300 0.130 0.000 1.016 19 V CB 0.277 32.145 31.823 0.075 0.000 0.984 19 V HN 0.666 nan 8.190 nan 0.000 0.478 20 W N 5.707 127.000 121.300 -0.012 0.000 2.884 20 W HA 0.483 5.143 4.660 0.001 0.000 0.336 20 W C -0.044 176.471 176.519 -0.007 0.000 1.038 20 W CA -0.702 56.635 57.345 -0.015 0.000 1.247 20 W CB 2.226 31.679 29.460 -0.011 0.000 1.351 20 W HN 0.690 nan 8.180 nan 0.000 0.446 21 S N 1.826 117.249 115.700 -0.461 0.000 2.693 21 S HA 0.186 4.657 4.470 0.001 0.000 0.276 21 S C 1.057 175.392 174.600 -0.442 0.000 1.192 21 S CA 0.047 58.040 58.200 -0.344 0.000 0.994 21 S CB 1.785 64.820 63.200 -0.275 0.000 1.012 21 S HN 0.504 nan 8.310 nan 0.000 0.550 22 S N 0.406 115.983 115.700 -0.205 0.000 2.399 22 S HA -0.154 4.317 4.470 0.001 0.000 0.231 22 S C 1.639 176.134 174.600 -0.175 0.000 1.022 22 S CA 1.371 59.495 58.200 -0.128 0.000 0.983 22 S CB -0.687 62.482 63.200 -0.052 0.000 0.803 22 S HN 0.704 nan 8.310 nan 0.000 0.480 23 Q N 1.803 121.475 119.800 -0.213 0.000 2.083 23 Q HA 0.121 4.462 4.340 0.001 0.000 0.198 23 Q C 2.085 177.902 176.000 -0.305 0.000 0.969 23 Q CA 1.367 57.053 55.803 -0.196 0.000 0.838 23 Q CB -0.663 27.979 28.738 -0.160 0.000 0.900 23 Q HN 0.514 nan 8.270 nan 0.000 0.436 24 N N 0.548 118.909 118.700 -0.564 0.000 2.104 24 N HA -0.186 4.555 4.740 0.001 0.000 0.190 24 N C 1.644 176.788 175.510 -0.611 0.000 1.024 24 N CA 1.299 53.832 53.050 -0.863 0.000 0.853 24 N CB -0.209 37.149 38.487 -1.882 0.000 1.008 24 N HN 0.274 nan 8.380 nan 0.000 0.424 25 E N 0.859 120.774 120.200 -0.475 0.000 2.085 25 E HA -0.049 4.302 4.350 0.001 0.000 0.194 25 E C 1.758 178.405 176.600 0.077 0.000 0.994 25 E CA 1.313 57.775 56.400 0.103 0.000 0.801 25 E CB -0.211 29.608 29.700 0.199 0.000 0.743 25 E HN 0.174 nan 8.360 nan 0.000 0.453 26 S N -0.015 115.675 115.700 -0.018 0.000 2.368 26 S HA -0.068 4.403 4.470 0.001 0.000 0.224 26 S C 1.904 176.504 174.600 0.000 0.000 1.029 26 S CA 0.936 59.141 58.200 0.008 0.000 0.988 26 S CB -0.279 62.914 63.200 -0.012 0.000 0.838 26 S HN 0.254 nan 8.310 nan 0.000 0.462 27 L N 1.054 122.254 121.223 -0.039 0.000 2.017 27 L HA -0.117 4.224 4.340 0.001 0.000 0.208 27 L C 2.066 178.935 176.870 -0.002 0.000 1.073 27 L CA 1.011 55.836 54.840 -0.024 0.000 0.745 27 L CB -0.535 41.496 42.059 -0.047 0.000 0.894 27 L HN 0.310 nan 8.230 nan 0.000 0.432 28 I N -0.651 119.943 120.570 0.039 0.000 2.614 28 I HA -0.178 3.992 4.170 0.001 0.000 0.258 28 I C 2.307 178.461 176.117 0.062 0.000 1.189 28 I CA 1.212 62.544 61.300 0.054 0.000 1.462 28 I CB -1.035 37.013 38.000 0.080 0.000 1.092 28 I HN 0.128 nan 8.210 nan 0.000 0.442 29 S N 0.062 115.815 115.700 0.087 0.000 2.593 29 S HA 0.034 4.505 4.470 0.001 0.000 0.217 29 S C 1.754 176.373 174.600 0.031 0.000 0.966 29 S CA 0.027 58.298 58.200 0.117 0.000 0.914 29 S CB 0.088 63.385 63.200 0.162 0.000 0.776 29 S HN 0.414 nan 8.310 nan 0.000 0.523 30 K N 1.742 122.065 120.400 -0.128 0.000 2.032 30 K HA -0.090 4.231 4.320 0.001 0.000 0.209 30 K C -0.974 175.200 176.600 -0.710 0.000 1.048 30 K CA 1.413 57.481 56.287 -0.364 0.000 0.927 30 K CB -1.039 31.184 32.500 -0.462 0.000 0.712 30 K HN 0.240 nan 8.250 nan 0.000 0.441 31 P HA -0.168 nan 4.420 nan 0.000 0.218 31 P C 0.897 178.139 177.300 -0.097 0.000 1.149 31 P CA 1.019 63.786 63.100 -0.554 0.000 0.817 31 P CB 0.032 31.591 31.700 -0.235 0.000 0.785 32 Y N 0.832 121.064 120.300 -0.113 0.000 2.153 32 Y HA -0.126 4.425 4.550 0.001 0.000 0.289 32 Y C 1.943 177.850 175.900 0.013 0.000 1.127 32 Y CA 1.537 59.627 58.100 -0.018 0.000 1.131 32 Y CB -0.930 37.533 38.460 0.004 0.000 0.995 32 Y HN -0.148 nan 8.280 nan 0.000 0.505 33 N N -0.432 118.291 118.700 0.038 0.000 2.272 33 N HA -0.250 4.490 4.740 0.001 0.000 0.185 33 N C 1.925 177.421 175.510 -0.022 0.000 1.014 33 N CA 1.564 54.611 53.050 -0.005 0.000 0.870 33 N CB -0.801 37.736 38.487 0.083 0.000 0.975 33 N HN 0.604 nan 8.380 nan 0.000 0.433 34 H N 0.513 119.540 119.070 -0.071 0.000 2.387 34 H HA 0.025 4.582 4.556 0.001 0.000 0.299 34 H C 1.956 177.264 175.328 -0.035 0.000 1.090 34 H CA 0.829 56.889 56.048 0.020 0.000 1.332 34 H CB -0.013 29.860 29.762 0.185 0.000 1.386 34 H HN 0.186 nan 8.280 nan 0.000 0.516 35 I N 0.591 121.062 120.570 -0.165 0.000 3.059 35 I HA -0.152 4.019 4.170 0.001 0.000 0.270 35 I C 2.075 178.041 176.117 -0.251 0.000 1.238 35 I CA 0.175 61.337 61.300 -0.229 0.000 1.478 35 I CB -0.044 37.858 38.000 -0.164 0.000 1.097 35 I HN 0.248 nan 8.210 nan 0.000 0.455 36 L N 0.851 121.900 121.223 -0.289 0.000 2.129 36 L HA -0.184 4.157 4.340 0.001 0.000 0.212 36 L C 1.333 178.127 176.870 -0.126 0.000 1.087 36 L CA 0.939 55.645 54.840 -0.223 0.000 0.757 36 L CB -0.498 41.448 42.059 -0.188 0.000 0.896 36 L HN 0.240 nan 8.230 nan 0.000 0.434 49 V N 1.816 121.722 119.914 -0.014 0.000 2.515 49 V HA -0.198 3.923 4.120 0.001 0.000 0.250 49 V C 2.261 178.354 176.094 -0.003 0.000 1.058 49 V CA 1.661 63.957 62.300 -0.006 0.000 1.064 49 V CB -0.512 31.308 31.823 -0.005 0.000 0.675 49 V HN 0.393 nan 8.190 nan 0.000 0.461 50 Q N -0.142 119.658 119.800 -0.000 0.000 2.079 50 Q HA -0.037 4.304 4.340 0.001 0.000 0.200 50 Q C 2.271 178.275 176.000 0.007 0.000 0.974 50 Q CA 1.511 57.317 55.803 0.006 0.000 0.840 50 Q CB -0.247 28.500 28.738 0.015 0.000 0.898 50 Q HN 0.602 nan 8.270 nan 0.000 0.430 51 I N 0.774 121.350 120.570 0.011 0.000 2.567 51 I HA -0.230 3.941 4.170 0.001 0.000 0.257 51 I C 1.994 178.113 176.117 0.003 0.000 1.184 51 I CA 0.819 62.128 61.300 0.015 0.000 1.451 51 I CB -0.436 37.578 38.000 0.022 0.000 1.089 51 I HN 0.256 nan 8.210 nan 0.000 0.441 52 N N 1.175 119.875 118.700 -0.000 0.000 2.494 52 N HA -0.052 4.688 4.740 0.001 0.000 0.182 52 N C 1.691 177.198 175.510 -0.005 0.000 1.076 52 N CA 0.086 53.135 53.050 -0.002 0.000 0.908 52 N CB 0.196 38.682 38.487 -0.002 0.000 0.967 52 N HN 0.336 nan 8.380 nan 0.000 0.449 53 R N -0.179 120.317 120.500 -0.006 0.000 2.316 53 R HA 0.020 4.360 4.340 0.001 0.000 0.202 53 R C 1.228 177.519 176.300 -0.015 0.000 1.029 53 R CA 0.488 56.582 56.100 -0.009 0.000 1.018 53 R CB 0.369 30.663 30.300 -0.010 0.000 0.888 53 R HN 0.154 nan 8.270 nan 0.000 0.471 54 V N -0.639 119.266 119.914 -0.016 0.000 3.455 54 V HA 0.017 4.138 4.120 0.001 0.000 0.250 54 V C 1.619 177.704 176.094 -0.015 0.000 1.230 54 V CA 0.534 62.820 62.300 -0.023 0.000 1.105 54 V CB 0.359 32.162 31.823 -0.034 0.000 0.850 54 V HN 0.132 nan 8.190 nan 0.000 0.461 55 M N -0.303 119.292 119.600 -0.008 0.000 2.545 55 M HA 0.285 4.766 4.480 0.001 0.000 0.264 55 M C 0.454 176.753 176.300 -0.002 0.000 1.155 55 M CA 0.343 55.641 55.300 -0.003 0.000 1.162 55 M CB -0.827 31.773 32.600 0.001 0.000 1.330 55 M HN 0.450 nan 8.290 nan 0.000 0.479 56 N N 2.233 120.931 118.700 -0.003 0.000 2.696 56 N HA -0.161 4.580 4.740 0.001 0.000 0.256 56 N C -0.920 174.591 175.510 0.001 0.000 1.031 56 N CA 0.431 53.480 53.050 -0.002 0.000 0.730 56 N CB -2.171 36.315 38.487 -0.003 0.000 0.894 56 N HN 0.413 nan 8.380 nan 0.000 0.544 57 L N 0.672 121.896 121.223 0.002 0.000 2.350 57 L HA 0.398 4.739 4.340 0.001 0.000 0.275 57 L C -1.362 175.510 176.870 0.004 0.000 1.099 57 L CA -1.740 53.102 54.840 0.004 0.000 0.808 57 L CB 0.449 42.511 42.059 0.006 0.000 1.149 57 L HN -0.064 nan 8.230 nan 0.000 0.442 58 P HA 0.008 nan 4.420 nan 0.000 0.262 58 P C -0.075 177.229 177.300 0.005 0.000 1.199 58 P CA -0.042 63.061 63.100 0.005 0.000 0.763 58 P CB 0.463 32.166 31.700 0.006 0.000 0.790 59 K N 1.717 122.119 120.400 0.005 0.000 2.455 59 K HA -0.249 4.072 4.320 0.001 0.000 0.200 59 K C 1.494 178.098 176.600 0.006 0.000 1.045 59 K CA 1.374 57.664 56.287 0.005 0.000 0.932 59 K CB -0.190 32.313 32.500 0.005 0.000 0.754 59 K HN 0.566 nan 8.250 nan 0.000 0.486 60 D N 1.168 121.572 120.400 0.006 0.000 2.087 60 D HA -0.162 4.479 4.640 0.001 0.000 0.201 60 D C 1.826 178.131 176.300 0.008 0.000 0.980 60 D CA 1.284 55.288 54.000 0.007 0.000 0.849 60 D CB 0.118 40.922 40.800 0.007 0.000 1.001 60 D HN 0.241 nan 8.370 nan 0.000 0.452 61 Q N -0.021 119.785 119.800 0.009 0.000 2.096 61 Q HA -0.182 4.158 4.340 0.001 0.000 0.204 61 Q C 2.388 178.394 176.000 0.010 0.000 0.982 61 Q CA 0.913 56.723 55.803 0.011 0.000 0.850 61 Q CB -0.187 28.558 28.738 0.013 0.000 0.901 61 Q HN 0.244 nan 8.270 nan 0.000 0.422 62 L N 0.657 121.884 121.223 0.008 0.000 2.137 62 L HA -0.240 4.100 4.340 0.001 0.000 0.213 62 L C 2.099 178.974 176.870 0.007 0.000 1.085 62 L CA 2.044 56.888 54.840 0.006 0.000 0.760 62 L CB -0.626 41.435 42.059 0.004 0.000 0.893 62 L HN 0.165 nan 8.230 nan 0.000 0.434 63 A N -0.432 122.393 122.820 0.009 0.000 1.873 63 A HA -0.160 4.161 4.320 0.001 0.000 0.215 63 A C 2.241 179.833 177.584 0.013 0.000 1.186 63 A CA 1.996 54.040 52.037 0.011 0.000 0.616 63 A CB -0.766 18.241 19.000 0.011 0.000 0.823 63 A HN 0.487 nan 8.150 nan 0.000 0.442 64 I N -0.428 120.150 120.570 0.012 0.000 2.252 64 I HA -0.197 3.974 4.170 0.001 0.000 0.245 64 I C 2.314 178.441 176.117 0.016 0.000 1.102 64 I CA 1.043 62.350 61.300 0.013 0.000 1.385 64 I CB -0.375 37.631 38.000 0.010 0.000 1.064 64 I HN 0.134 nan 8.210 nan 0.000 0.414 65 V N 0.034 119.957 119.914 0.016 0.000 2.392 65 V HA -0.304 3.817 4.120 0.001 0.000 0.249 65 V C 2.616 178.720 176.094 0.016 0.000 1.059 65 V CA 2.232 64.543 62.300 0.018 0.000 1.051 65 V CB -0.523 31.307 31.823 0.012 0.000 0.658 65 V HN 0.458 nan 8.190 nan 0.000 0.455 66 S N -0.764 114.944 115.700 0.012 0.000 2.368 66 S HA -0.246 4.225 4.470 0.001 0.000 0.224 66 S C 2.025 176.642 174.600 0.028 0.000 1.029 66 S CA 1.800 60.006 58.200 0.011 0.000 0.988 66 S CB -0.149 63.056 63.200 0.009 0.000 0.838 66 S HN 0.715 nan 8.310 nan 0.000 0.462 67 Q N 0.298 120.117 119.800 0.032 0.000 2.119 67 Q HA 0.019 4.359 4.340 0.001 0.000 0.201 67 Q C 2.133 178.164 176.000 0.052 0.000 0.972 67 Q CA 1.557 57.386 55.803 0.044 0.000 0.847 67 Q CB -0.250 28.506 28.738 0.030 0.000 0.903 67 Q HN 0.568 nan 8.270 nan 0.000 0.433 68 I N -0.176 120.423 120.570 0.047 0.000 2.142 68 I HA -0.275 3.896 4.170 0.001 0.000 0.240 68 I C 2.091 178.262 176.117 0.089 0.000 1.078 68 I CA 0.975 62.318 61.300 0.072 0.000 1.343 68 I CB -0.233 37.814 38.000 0.078 0.000 1.046 68 I HN 0.058 nan 8.210 nan 0.000 0.405 69 V N 0.510 120.461 119.914 0.060 0.000 2.407 69 V HA -0.226 3.894 4.120 0.001 0.000 0.248 69 V C 2.464 178.612 176.094 0.089 0.000 1.055 69 V CA 1.652 63.977 62.300 0.041 0.000 1.049 69 V CB -0.638 31.172 31.823 -0.021 0.000 0.662 69 V HN 0.399 nan 8.190 nan 0.000 0.455 70 E N 0.050 120.311 120.200 0.101 0.000 2.072 70 E HA -0.121 4.230 4.350 0.001 0.000 0.191 70 E C 2.267 179.001 176.600 0.224 0.000 0.985 70 E CA 0.975 57.472 56.400 0.162 0.000 0.801 70 E CB -0.330 29.454 29.700 0.141 0.000 0.750 70 E HN 0.497 nan 8.360 nan 0.000 0.452 71 L N 0.573 121.905 121.223 0.182 0.000 1.989 71 L HA -0.215 4.126 4.340 0.001 0.000 0.211 71 L C 2.655 179.647 176.870 0.203 0.000 1.071 71 L CA 1.088 56.026 54.840 0.164 0.000 0.749 71 L CB -0.494 41.581 42.059 0.027 0.000 0.890 71 L HN 0.117 nan 8.230 nan 0.000 0.431 72 L N -1.268 120.060 121.223 0.175 0.000 2.017 72 L HA -0.269 4.071 4.340 0.001 0.000 0.208 72 L C 2.701 179.680 176.870 0.181 0.000 1.073 72 L CA 1.414 56.355 54.840 0.169 0.000 0.745 72 L CB -0.745 41.343 42.059 0.048 0.000 0.894 72 L HN 0.349 nan 8.230 nan 0.000 0.432 73 H N 0.410 119.521 119.070 0.068 0.000 2.293 73 H HA -0.138 4.419 4.556 0.001 0.000 0.300 73 H C 2.149 177.529 175.328 0.087 0.000 1.082 73 H CA 1.941 58.015 56.048 0.042 0.000 1.308 73 H CB 0.012 29.767 29.762 -0.012 0.000 1.375 73 H HN 0.188 nan 8.280 nan 0.000 0.495 74 N N -0.128 118.549 118.700 -0.037 0.000 2.188 74 N HA -0.112 4.628 4.740 0.001 0.000 0.184 74 N C 2.055 177.586 175.510 0.035 0.000 1.018 74 N CA 1.347 54.342 53.050 -0.092 0.000 0.858 74 N CB -0.304 38.179 38.487 -0.007 0.000 0.989 74 N HN 0.318 nan 8.380 nan 0.000 0.426 75 S N 0.560 116.377 115.700 0.195 0.000 2.368 75 S HA -0.103 4.368 4.470 0.001 0.000 0.224 75 S C 2.186 176.860 174.600 0.123 0.000 1.029 75 S CA 1.343 59.639 58.200 0.160 0.000 0.988 75 S CB -0.274 63.005 63.200 0.130 0.000 0.838 75 S HN 0.584 nan 8.310 nan 0.000 0.462 76 S N 1.905 117.719 115.700 0.191 0.000 2.423 76 S HA 0.065 4.535 4.470 0.001 0.000 0.231 76 S C 1.769 176.392 174.600 0.037 0.000 1.014 76 S CA 0.620 58.914 58.200 0.157 0.000 0.965 76 S CB -0.623 62.635 63.200 0.097 0.000 0.785 76 S HN 0.417 nan 8.310 nan 0.000 0.495 77 L N 0.582 121.779 121.223 -0.045 0.000 2.109 77 L HA 0.031 4.372 4.340 0.001 0.000 0.207 77 L C 2.632 179.504 176.870 0.003 0.000 1.086 77 L CA 0.929 55.736 54.840 -0.056 0.000 0.760 77 L CB -0.687 41.280 42.059 -0.153 0.000 0.910 77 L HN 0.317 nan 8.230 nan 0.000 0.437 78 L N -0.178 121.056 121.223 0.018 0.000 2.012 78 L HA -0.275 4.066 4.340 0.001 0.000 0.210 78 L C 2.525 179.415 176.870 0.034 0.000 1.073 78 L CA 1.597 56.470 54.840 0.055 0.000 0.748 78 L CB -0.381 41.715 42.059 0.063 0.000 0.891 78 L HN 0.224 nan 8.230 nan 0.000 0.431 79 I N -0.163 120.418 120.570 0.018 0.000 2.202 79 I HA -0.309 3.862 4.170 0.001 0.000 0.242 79 I C 2.236 178.348 176.117 -0.008 0.000 1.091 79 I CA 1.603 62.907 61.300 0.006 0.000 1.368 79 I CB -0.266 37.763 38.000 0.048 0.000 1.058 79 I HN 0.289 nan 8.210 nan 0.000 0.410 80 D N 0.908 121.313 120.400 0.009 0.000 2.133 80 D HA -0.256 4.385 4.640 0.001 0.000 0.195 80 D C 1.724 178.021 176.300 -0.005 0.000 0.997 80 D CA 1.619 55.622 54.000 0.006 0.000 0.840 80 D CB 0.007 40.819 40.800 0.020 0.000 0.947 80 D HN 0.233 nan 8.370 nan 0.000 0.452 81 D N -0.358 120.046 120.400 0.006 0.000 2.178 81 D HA -0.095 4.545 4.640 0.001 0.000 0.202 81 D C 2.215 178.428 176.300 -0.146 0.000 0.974 81 D CA 0.556 54.571 54.000 0.025 0.000 0.841 81 D CB -0.115 40.772 40.800 0.144 0.000 0.953 81 D HN 0.419 nan 8.370 nan 0.000 0.478 82 I N 0.979 121.373 120.570 -0.293 0.000 2.286 82 I HA -0.193 3.978 4.170 0.001 0.000 0.245 82 I C 2.137 178.120 176.117 -0.223 0.000 1.104 82 I CA 0.967 61.967 61.300 -0.499 0.000 1.397 82 I CB -0.152 37.656 38.000 -0.319 0.000 1.072 82 I HN -0.083 nan 8.210 nan 0.000 0.417 83 E N 0.582 120.716 120.200 -0.110 0.000 2.204 83 E HA -0.208 4.143 4.350 0.001 0.000 0.195 83 E C 0.721 177.300 176.600 -0.034 0.000 0.990 83 E CA 1.009 57.379 56.400 -0.050 0.000 0.821 83 E CB 0.034 29.725 29.700 -0.016 0.000 0.750 83 E HN 0.477 nan 8.360 nan 0.000 0.477 84 D N -0.230 120.150 120.400 -0.033 0.000 2.398 84 D HA -0.010 4.631 4.640 0.001 0.000 0.210 84 D C -0.115 176.185 176.300 -0.000 0.000 1.094 84 D CA -0.049 53.949 54.000 -0.004 0.000 0.839 84 D CB 0.050 40.860 40.800 0.016 0.000 0.963 84 D HN -0.034 nan 8.370 nan 0.000 0.506 85 N N 1.048 119.735 118.700 -0.022 0.000 2.699 85 N HA -0.232 4.509 4.740 0.001 0.000 0.256 85 N C -0.699 174.868 175.510 0.096 0.000 0.993 85 N CA 0.626 53.698 53.050 0.037 0.000 0.759 85 N CB -0.982 37.523 38.487 0.030 0.000 0.906 85 N HN 0.241 nan 8.380 nan 0.000 0.541 86 A N 0.911 123.809 122.820 0.130 0.000 2.363 86 A HA 0.489 4.810 4.320 0.001 0.000 0.270 86 A C -0.786 176.849 177.584 0.085 0.000 1.121 86 A CA -0.729 51.362 52.037 0.091 0.000 0.800 86 A CB 0.735 19.782 19.000 0.078 0.000 1.052 86 A HN 0.336 nan 8.150 nan 0.000 0.493 87 P HA 0.138 nan 4.420 nan 0.000 0.234 87 P C -0.134 177.099 177.300 -0.111 0.000 1.175 87 P CA 0.667 63.708 63.100 -0.099 0.000 0.801 87 P CB 0.248 31.861 31.700 -0.144 0.000 0.891 88 L N -0.733 120.426 121.223 -0.107 0.000 2.388 88 L HA 0.666 5.006 4.340 0.001 0.000 0.264 88 L C -0.246 176.613 176.870 -0.018 0.000 0.998 88 L CA -1.069 53.723 54.840 -0.080 0.000 0.817 88 L CB 2.571 44.535 42.059 -0.159 0.000 1.338 88 L HN -0.286 nan 8.230 nan 0.000 0.414 89 R N 1.568 122.073 120.500 0.009 0.000 2.508 89 R HA 0.461 4.801 4.340 0.001 0.000 0.283 89 R C -0.748 175.561 176.300 0.015 0.000 1.120 89 R CA -0.703 55.412 56.100 0.026 0.000 0.958 89 R CB 0.947 31.270 30.300 0.037 0.000 1.215 89 R HN 0.542 nan 8.270 nan 0.000 0.427 90 R N 3.327 123.845 120.500 0.029 0.000 3.641 90 R HA -0.213 4.128 4.340 0.001 0.000 0.286 90 R C 0.624 176.937 176.300 0.021 0.000 1.153 90 R CA 1.117 57.231 56.100 0.023 0.000 0.775 90 R CB -1.804 28.491 30.300 -0.007 0.000 1.215 90 R HN 1.291 nan 8.270 nan 0.000 0.474 91 G N -0.503 108.321 108.800 0.041 0.000 2.184 91 G HA2 -0.390 3.571 3.960 0.001 0.000 0.264 91 G HA3 -0.390 3.571 3.960 0.001 0.000 0.264 91 G C 0.001 174.919 174.900 0.030 0.000 0.975 91 G CA 0.999 46.130 45.100 0.050 0.000 0.642 91 G HN 0.666 nan 8.290 nan 0.000 0.536 92 Q N -0.679 119.128 119.800 0.011 0.000 2.458 92 Q HA 0.719 5.059 4.340 0.001 0.000 0.282 92 Q C -0.403 175.621 176.000 0.039 0.000 1.106 92 Q CA -0.673 55.142 55.803 0.021 0.000 0.814 92 Q CB 1.024 29.759 28.738 -0.006 0.000 1.425 92 Q HN 0.068 nan 8.270 nan 0.000 0.437 93 T N 2.733 117.320 114.554 0.056 0.000 2.908 93 T HA 0.070 4.421 4.350 0.001 0.000 0.301 93 T C 0.087 174.846 174.700 0.098 0.000 1.019 93 T CA 0.459 62.570 62.100 0.018 0.000 1.152 93 T CB 0.052 68.902 68.868 -0.030 0.000 0.966 93 T HN 0.679 nan 8.240 nan 0.000 0.540 94 T N 1.991 116.540 114.554 -0.007 0.000 2.932 94 T HA 0.066 4.417 4.350 0.001 0.000 0.312 94 T C 1.642 176.344 174.700 0.004 0.000 1.071 94 T CA -0.671 61.448 62.100 0.031 0.000 1.128 94 T CB 0.585 69.437 68.868 -0.027 0.000 0.984 94 T HN 0.420 nan 8.240 nan 0.000 0.549 95 S N 1.568 117.385 115.700 0.196 0.000 2.374 95 S HA -0.198 4.273 4.470 0.001 0.000 0.227 95 S C 1.791 176.501 174.600 0.184 0.000 1.037 95 S CA 1.864 60.204 58.200 0.233 0.000 1.024 95 S CB -0.786 62.613 63.200 0.331 0.000 0.861 95 S HN 1.071 nan 8.310 nan 0.000 0.456 96 H N 0.439 119.579 119.070 0.117 0.000 2.489 96 H HA 0.138 4.694 4.556 0.001 0.000 0.293 96 H C 1.674 177.019 175.328 0.027 0.000 1.066 96 H CA 0.995 57.093 56.048 0.083 0.000 1.305 96 H CB -0.410 29.385 29.762 0.056 0.000 1.386 96 H HN 0.299 nan 8.280 nan 0.000 0.551 97 L N -0.136 120.816 121.223 -0.452 0.000 2.341 97 L HA 0.056 4.396 4.340 0.001 0.000 0.214 97 L C 1.922 178.646 176.870 -0.244 0.000 1.115 97 L CA 0.494 55.144 54.840 -0.316 0.000 0.820 97 L CB -0.026 41.819 42.059 -0.356 0.000 0.944 97 L HN 0.364 nan 8.230 nan 0.000 0.452 98 I N -1.595 118.786 120.570 -0.315 0.000 2.556 98 I HA -0.123 4.047 4.170 0.001 0.000 0.251 98 I C 1.457 177.199 176.117 -0.624 0.000 1.105 98 I CA 1.087 62.056 61.300 -0.552 0.000 1.436 98 I CB 0.049 37.509 38.000 -0.901 0.000 1.139 98 I HN 0.050 nan 8.210 nan 0.000 0.438 99 F N 1.078 120.968 119.950 -0.100 0.000 2.727 99 F HA 0.448 4.976 4.527 0.002 0.000 0.302 99 F C 1.113 176.908 175.800 -0.008 0.000 1.097 99 F CA 0.075 58.047 58.000 -0.046 0.000 1.330 99 F CB -0.064 38.917 39.000 -0.031 0.000 1.084 99 F HN 0.078 nan 8.300 nan 0.000 0.578 100 G N 0.208 109.081 108.800 0.121 0.000 2.719 100 G HA2 -0.144 3.816 3.960 0.001 0.000 0.686 100 G HA3 -0.144 3.816 3.960 0.001 0.000 0.686 100 G C 0.336 175.329 174.900 0.155 0.000 1.201 100 G CA -0.603 44.563 45.100 0.111 0.000 0.768 100 G HN -0.090 nan 8.290 nan 0.000 0.629 101 V N 2.743 122.738 119.914 0.137 0.000 2.295 101 V HA -0.120 4.001 4.120 0.001 0.000 0.246 101 V C 0.710 176.851 176.094 0.079 0.000 1.049 101 V CA 2.940 65.308 62.300 0.113 0.000 1.024 101 V CB -1.138 30.725 31.823 0.067 0.000 0.648 101 V HN 0.677 nan 8.190 nan 0.000 0.447 102 P HA -0.144 nan 4.420 nan 0.000 0.213 102 P C 2.031 179.365 177.300 0.057 0.000 1.170 102 P CA 2.041 65.172 63.100 0.052 0.000 0.902 102 P CB -0.129 31.598 31.700 0.046 0.000 0.789 103 S N -1.336 114.408 115.700 0.074 0.000 2.399 103 S HA -0.120 4.351 4.470 0.001 0.000 0.231 103 S C 1.884 176.523 174.600 0.064 0.000 1.022 103 S CA 1.779 60.020 58.200 0.069 0.000 0.983 103 S CB -1.316 61.941 63.200 0.094 0.000 0.803 103 S HN 0.295 nan 8.310 nan 0.000 0.480 104 T N 2.417 117.028 114.554 0.094 0.000 2.777 104 T HA 0.085 4.436 4.350 0.001 0.000 0.266 104 T C 1.744 176.473 174.700 0.048 0.000 1.040 104 T CA 0.884 63.037 62.100 0.090 0.000 1.141 104 T CB -0.331 68.633 68.868 0.159 0.000 0.868 104 T HN 0.300 nan 8.240 nan 0.000 0.444 105 I N 1.805 122.397 120.570 0.037 0.000 2.163 105 I HA -0.219 3.951 4.170 0.001 0.000 0.243 105 I C 2.755 178.875 176.117 0.004 0.000 1.085 105 I CA 1.159 62.465 61.300 0.010 0.000 1.347 105 I CB -0.405 37.607 38.000 0.019 0.000 1.044 105 I HN 0.312 nan 8.210 nan 0.000 0.408 106 N N 0.400 119.115 118.700 0.024 0.000 2.120 106 N HA -0.173 4.568 4.740 0.001 0.000 0.188 106 N C 1.770 177.309 175.510 0.049 0.000 1.024 106 N CA 2.105 55.173 53.050 0.031 0.000 0.852 106 N CB 0.013 38.512 38.487 0.020 0.000 1.003 106 N HN 0.270 nan 8.380 nan 0.000 0.424 107 T N 0.924 115.506 114.554 0.048 0.000 2.746 107 T HA -0.038 4.312 4.350 0.001 0.000 0.267 107 T C 1.966 176.706 174.700 0.068 0.000 1.039 107 T CA 1.371 63.528 62.100 0.096 0.000 1.142 107 T CB -0.419 68.493 68.868 0.073 0.000 0.866 107 T HN 0.439 nan 8.240 nan 0.000 0.444 108 A N 2.041 124.847 122.820 -0.023 0.000 1.883 108 A HA -0.176 4.145 4.320 0.001 0.000 0.217 108 A C 2.150 179.454 177.584 -0.466 0.000 1.186 108 A CA 1.942 53.870 52.037 -0.181 0.000 0.624 108 A CB -0.931 17.959 19.000 -0.184 0.000 0.822 108 A HN 0.626 nan 8.150 nan 0.000 0.444 109 N N -1.960 116.540 118.700 -0.333 0.000 2.166 109 N HA -0.206 4.534 4.740 0.001 0.000 0.186 109 N C 1.764 177.300 175.510 0.043 0.000 1.019 109 N CA 1.485 54.362 53.050 -0.288 0.000 0.856 109 N CB -0.295 38.207 38.487 0.025 0.000 0.993 109 N HN 0.636 nan 8.380 nan 0.000 0.426 110 Y N 1.738 122.030 120.300 -0.014 0.000 2.181 110 Y HA -0.132 4.418 4.550 0.001 0.000 0.288 110 Y C 2.143 178.065 175.900 0.037 0.000 1.146 110 Y CA 1.376 59.514 58.100 0.064 0.000 1.164 110 Y CB -0.210 38.240 38.460 -0.017 0.000 0.982 110 Y HN 0.008 nan 8.280 nan 0.000 0.515 111 M N -0.832 118.657 119.600 -0.184 0.000 2.279 111 M HA -0.235 4.246 4.480 0.001 0.000 0.264 111 M C 2.022 178.268 176.300 -0.090 0.000 1.062 111 M CA 1.234 56.349 55.300 -0.309 0.000 1.099 111 M CB -1.628 30.778 32.600 -0.322 0.000 1.394 111 M HN 0.478 nan 8.290 nan 0.000 0.426 112 Y N -1.045 119.170 120.300 -0.141 0.000 2.181 112 Y HA -0.248 4.303 4.550 0.001 0.000 0.288 112 Y C 2.199 177.954 175.900 -0.243 0.000 1.146 112 Y CA 0.777 58.750 58.100 -0.212 0.000 1.164 112 Y CB -0.413 37.798 38.460 -0.415 0.000 0.982 112 Y HN 0.068 nan 8.280 nan 0.000 0.515 113 F N -0.614 119.423 119.950 0.145 0.000 2.367 113 F HA -0.099 4.428 4.527 0.001 0.000 0.298 113 F C 2.220 177.959 175.800 -0.101 0.000 1.094 113 F CA 0.462 58.484 58.000 0.037 0.000 1.409 113 F CB -0.139 38.878 39.000 0.028 0.000 1.064 113 F HN -0.128 nan 8.300 nan 0.000 0.528 114 R N 0.454 120.890 120.500 -0.106 0.000 2.092 114 R HA -0.031 4.310 4.340 0.001 0.000 0.231 114 R C 2.377 178.611 176.300 -0.109 0.000 1.119 114 R CA 1.150 57.124 56.100 -0.210 0.000 0.970 114 R CB -1.161 28.881 30.300 -0.430 0.000 0.864 114 R HN 0.301 nan 8.270 nan 0.000 0.440 115 A N 1.361 124.151 122.820 -0.049 0.000 1.902 115 A HA -0.156 4.165 4.320 0.001 0.000 0.217 115 A C 2.250 179.772 177.584 -0.103 0.000 1.181 115 A CA 1.499 53.543 52.037 0.012 0.000 0.623 115 A CB -0.489 18.611 19.000 0.166 0.000 0.818 115 A HN 0.299 nan 8.150 nan 0.000 0.443 116 M N -0.897 118.602 119.600 -0.169 0.000 2.108 116 M HA -0.264 4.217 4.480 0.001 0.000 0.261 116 M C 2.313 178.430 176.300 -0.305 0.000 1.066 116 M CA 2.305 57.266 55.300 -0.565 0.000 1.107 116 M CB -0.223 32.217 32.600 -0.267 0.000 1.356 116 M HN 0.593 nan 8.290 nan 0.000 0.406 117 Q N 0.200 119.924 119.800 -0.126 0.000 2.167 117 Q HA -0.127 4.213 4.340 0.001 0.000 0.202 117 Q C 1.911 177.869 176.000 -0.071 0.000 0.970 117 Q CA 1.160 56.918 55.803 -0.075 0.000 0.855 117 Q CB -0.104 28.604 28.738 -0.050 0.000 0.911 117 Q HN 0.617 nan 8.270 nan 0.000 0.438 118 L N -0.352 120.822 121.223 -0.082 0.000 2.275 118 L HA -0.145 4.196 4.340 0.001 0.000 0.215 118 L C 2.143 178.985 176.870 -0.046 0.000 1.119 118 L CA 0.290 55.099 54.840 -0.052 0.000 0.790 118 L CB -0.179 41.856 42.059 -0.040 0.000 0.919 118 L HN 0.130 nan 8.230 nan 0.000 0.443 119 V N -0.187 119.668 119.914 -0.099 0.000 2.407 119 V HA -0.274 3.847 4.120 0.001 0.000 0.248 119 V C 2.552 178.699 176.094 0.088 0.000 1.055 119 V CA 2.050 64.311 62.300 -0.065 0.000 1.049 119 V CB -0.564 31.122 31.823 -0.228 0.000 0.662 119 V HN 0.648 nan 8.190 nan 0.000 0.455 120 S N -0.400 115.370 115.700 0.117 0.000 2.507 120 S HA -0.181 4.290 4.470 0.001 0.000 0.235 120 S C 1.621 176.232 174.600 0.020 0.000 0.988 120 S CA 0.901 59.169 58.200 0.113 0.000 0.944 120 S CB -0.338 62.834 63.200 -0.046 0.000 0.762 120 S HN 0.727 nan 8.310 nan 0.000 0.526 121 Q N 0.104 119.912 119.800 0.013 0.000 2.360 121 Q HA 0.374 4.715 4.340 0.001 0.000 0.202 121 Q C 1.526 177.536 176.000 0.016 0.000 0.915 121 Q CA -0.013 55.791 55.803 0.001 0.000 0.943 121 Q CB -0.107 28.627 28.738 -0.006 0.000 1.064 121 Q HN 0.528 nan 8.270 nan 0.000 0.511 122 L N -0.736 120.510 121.223 0.039 0.000 2.131 122 L HA 0.063 4.404 4.340 0.001 0.000 0.206 122 L C 0.975 177.874 176.870 0.048 0.000 1.087 122 L CA 0.765 55.629 54.840 0.040 0.000 0.767 122 L CB 0.535 42.620 42.059 0.043 0.000 0.917 122 L HN 0.034 nan 8.230 nan 0.000 0.441 123 T N -2.518 112.080 114.554 0.074 0.000 2.893 123 T HA 0.188 4.538 4.350 0.001 0.000 0.337 123 T C 0.284 175.015 174.700 0.051 0.000 1.587 123 T CA -0.015 62.125 62.100 0.066 0.000 1.066 123 T CB 1.372 70.292 68.868 0.085 0.000 1.414 123 T HN 0.109 nan 8.240 nan 0.000 0.488 124 T N -0.012 114.545 114.554 0.006 0.000 3.054 124 T HA 0.350 4.700 4.350 0.001 0.000 0.255 124 T C 0.406 175.099 174.700 -0.010 0.000 1.035 124 T CA -0.250 61.819 62.100 -0.051 0.000 0.941 124 T CB -0.095 68.735 68.868 -0.062 0.000 1.026 124 T HN 0.512 nan 8.240 nan 0.000 0.533 125 K N 2.629 123.052 120.400 0.037 0.000 2.395 125 K HA 0.097 4.418 4.320 0.001 0.000 0.283 125 K C 0.793 177.449 176.600 0.095 0.000 1.068 125 K CA -0.236 56.082 56.287 0.051 0.000 1.039 125 K CB 0.671 33.203 32.500 0.052 0.000 0.924 125 K HN 0.159 nan 8.250 nan 0.000 0.468 126 E N 2.858 123.103 120.200 0.076 0.000 2.130 126 E HA -0.174 4.176 4.350 0.001 0.000 0.196 126 E C -0.896 175.806 176.600 0.170 0.000 0.998 126 E CA 1.612 58.082 56.400 0.118 0.000 0.806 126 E CB -0.935 28.807 29.700 0.070 0.000 0.738 126 E HN 0.539 nan 8.360 nan 0.000 0.459 127 P HA -0.109 nan 4.420 nan 0.000 0.214 127 P C 1.785 179.152 177.300 0.112 0.000 1.162 127 P CA 0.675 63.840 63.100 0.108 0.000 0.874 127 P CB -0.096 31.642 31.700 0.063 0.000 0.784 128 L N -1.706 119.576 121.223 0.098 0.000 2.141 128 L HA -0.134 4.206 4.340 0.001 0.000 0.209 128 L C 2.390 179.318 176.870 0.098 0.000 1.094 128 L CA 1.608 56.495 54.840 0.080 0.000 0.763 128 L CB -1.414 40.685 42.059 0.066 0.000 0.908 128 L HN -0.114 nan 8.230 nan 0.000 0.437 129 Y N -0.209 120.118 120.300 0.045 0.000 2.097 129 Y HA -0.330 4.220 4.550 0.001 0.000 0.282 129 Y C 2.727 178.672 175.900 0.075 0.000 1.152 129 Y CA 2.281 60.399 58.100 0.031 0.000 1.136 129 Y CB -0.774 37.686 38.460 0.001 0.000 0.975 129 Y HN 0.477 nan 8.280 nan 0.000 0.498 130 H N -0.349 118.671 119.070 -0.084 0.000 2.319 130 H HA -0.200 4.356 4.556 0.001 0.000 0.297 130 H C 1.902 177.129 175.328 -0.169 0.000 1.097 130 H CA 1.454 57.415 56.048 -0.145 0.000 1.285 130 H CB 0.013 29.777 29.762 0.003 0.000 1.368 130 H HN 0.366 nan 8.280 nan 0.000 0.495 131 N N 0.569 119.296 118.700 0.045 0.000 2.104 131 N HA -0.165 4.576 4.740 0.001 0.000 0.190 131 N C 2.123 177.611 175.510 -0.038 0.000 1.024 131 N CA 1.169 54.208 53.050 -0.017 0.000 0.853 131 N CB -0.452 38.027 38.487 -0.012 0.000 1.008 131 N HN 0.399 nan 8.380 nan 0.000 0.424 132 L N 0.455 121.626 121.223 -0.085 0.000 2.017 132 L HA -0.104 4.236 4.340 0.001 0.000 0.208 132 L C 2.064 178.865 176.870 -0.114 0.000 1.073 132 L CA 0.786 55.570 54.840 -0.093 0.000 0.745 132 L CB -0.379 41.612 42.059 -0.112 0.000 0.894 132 L HN 0.122 nan 8.230 nan 0.000 0.432 133 I N -0.274 120.127 120.570 -0.283 0.000 2.394 133 I HA -0.216 3.955 4.170 0.001 0.000 0.251 133 I C 2.516 178.639 176.117 0.011 0.000 1.136 133 I CA 1.515 62.687 61.300 -0.214 0.000 1.425 133 I CB -1.215 36.533 38.000 -0.419 0.000 1.079 133 I HN 0.282 nan 8.210 nan 0.000 0.425 134 T N 1.386 115.957 114.554 0.029 0.000 2.777 134 T HA -0.073 4.278 4.350 0.001 0.000 0.266 134 T C 2.074 176.802 174.700 0.047 0.000 1.040 134 T CA 1.131 63.266 62.100 0.058 0.000 1.141 134 T CB -0.140 68.747 68.868 0.031 0.000 0.868 134 T HN 0.198 nan 8.240 nan 0.000 0.444 135 I N 0.328 120.922 120.570 0.040 0.000 2.163 135 I HA -0.155 4.015 4.170 0.001 0.000 0.243 135 I C 2.098 178.251 176.117 0.059 0.000 1.085 135 I CA 1.448 62.771 61.300 0.037 0.000 1.347 135 I CB -0.387 37.633 38.000 0.035 0.000 1.044 135 I HN 0.173 nan 8.210 nan 0.000 0.408 136 F N 1.859 121.771 119.950 -0.063 0.000 2.095 136 F HA -0.300 4.227 4.527 0.001 0.000 0.298 136 F C 2.405 178.162 175.800 -0.072 0.000 1.104 136 F CA 1.948 59.905 58.000 -0.072 0.000 1.232 136 F CB -0.352 38.599 39.000 -0.082 0.000 0.987 136 F HN 0.057 nan 8.300 nan 0.000 0.475 137 N N 0.726 119.534 118.700 0.180 0.000 2.058 137 N HA -0.194 4.546 4.740 0.001 0.000 0.191 137 N C 1.783 177.267 175.510 -0.043 0.000 1.037 137 N CA 2.012 55.100 53.050 0.065 0.000 0.848 137 N CB -0.371 38.178 38.487 0.104 0.000 1.021 137 N HN 0.489 nan 8.380 nan 0.000 0.422 138 E N 0.125 120.312 120.200 -0.021 0.000 2.058 138 E HA -0.163 4.188 4.350 0.001 0.000 0.194 138 E C 1.598 178.159 176.600 -0.066 0.000 0.997 138 E CA 0.950 57.329 56.400 -0.035 0.000 0.801 138 E CB -0.042 29.647 29.700 -0.019 0.000 0.746 138 E HN 0.397 nan 8.360 nan 0.000 0.450 139 E N 0.473 120.617 120.200 -0.093 0.000 2.208 139 E HA -0.093 4.258 4.350 0.001 0.000 0.193 139 E C 2.180 178.679 176.600 -0.167 0.000 0.988 139 E CA 0.480 56.813 56.400 -0.112 0.000 0.828 139 E CB -0.027 29.610 29.700 -0.104 0.000 0.763 139 E HN 0.291 nan 8.360 nan 0.000 0.478 140 L N 0.413 121.482 121.223 -0.257 0.000 2.156 140 L HA -0.056 4.285 4.340 0.001 0.000 0.208 140 L C 2.373 179.217 176.870 -0.044 0.000 1.095 140 L CA 0.488 55.179 54.840 -0.248 0.000 0.770 140 L CB -0.147 41.630 42.059 -0.470 0.000 0.914 140 L HN 0.072 nan 8.230 nan 0.000 0.439 141 I N -0.159 120.365 120.570 -0.076 0.000 2.179 141 I HA -0.308 3.863 4.170 0.001 0.000 0.242 141 I C 2.112 178.221 176.117 -0.012 0.000 1.088 141 I CA 1.126 62.405 61.300 -0.035 0.000 1.357 141 I CB -0.317 37.657 38.000 -0.044 0.000 1.051 141 I HN 0.369 nan 8.210 nan 0.000 0.409 142 N N 0.813 119.489 118.700 -0.039 0.000 2.084 142 N HA -0.188 4.552 4.740 0.001 0.000 0.190 142 N C 1.786 177.262 175.510 -0.055 0.000 1.030 142 N CA 1.110 54.134 53.050 -0.044 0.000 0.849 142 N CB -0.644 37.816 38.487 -0.045 0.000 1.012 142 N HN 0.191 nan 8.380 nan 0.000 0.423 143 L N 1.061 122.239 121.223 -0.076 0.000 1.990 143 L HA -0.210 4.130 4.340 0.001 0.000 0.213 143 L C 1.839 178.597 176.870 -0.186 0.000 1.072 143 L CA 1.967 56.724 54.840 -0.138 0.000 0.755 143 L CB -0.903 41.031 42.059 -0.208 0.000 0.889 143 L HN 0.223 nan 8.230 nan 0.000 0.432 144 H N -1.012 117.991 119.070 -0.111 0.000 2.423 144 H HA -0.015 4.541 4.556 0.001 0.000 0.297 144 H C 2.359 177.638 175.328 -0.082 0.000 1.075 144 H CA 1.623 57.620 56.048 -0.085 0.000 1.342 144 H CB 0.003 29.714 29.762 -0.085 0.000 1.395 144 H HN 0.301 nan 8.280 nan 0.000 0.530 145 R N -0.462 120.043 120.500 0.008 0.000 2.066 145 R HA -0.061 4.279 4.340 0.001 0.000 0.232 145 R C 2.589 178.821 176.300 -0.113 0.000 1.131 145 R CA 1.117 57.185 56.100 -0.053 0.000 0.955 145 R CB -0.456 29.809 30.300 -0.058 0.000 0.851 145 R HN 0.376 nan 8.270 nan 0.000 0.432 146 G N 0.544 109.276 108.800 -0.115 0.000 2.418 146 G HA2 -0.332 3.628 3.960 0.001 0.000 0.217 146 G HA3 -0.332 3.628 3.960 0.001 0.000 0.217 146 G C 1.388 176.190 174.900 -0.163 0.000 1.158 146 G CA 0.670 45.680 45.100 -0.151 0.000 0.771 146 G HN 0.237 nan 8.290 nan 0.000 0.545 147 Q N 0.750 120.472 119.800 -0.130 0.000 2.084 147 Q HA 0.060 4.401 4.340 0.001 0.000 0.202 147 Q C 2.558 178.503 176.000 -0.093 0.000 0.978 147 Q CA 2.092 57.831 55.803 -0.107 0.000 0.844 147 Q CB -1.026 27.636 28.738 -0.128 0.000 0.898 147 Q HN 0.298 nan 8.270 nan 0.000 0.426 148 G N 0.416 109.167 108.800 -0.082 0.000 2.442 148 G HA2 -0.234 3.727 3.960 0.001 0.000 0.219 148 G HA3 -0.234 3.727 3.960 0.001 0.000 0.219 148 G C 1.300 176.120 174.900 -0.133 0.000 1.141 148 G CA 0.945 46.013 45.100 -0.054 0.000 0.763 148 G HN 0.397 nan 8.290 nan 0.000 0.554 149 L N 0.673 121.715 121.223 -0.303 0.000 2.072 149 L HA 0.096 4.436 4.340 0.001 0.000 0.205 149 L C 2.200 178.624 176.870 -0.744 0.000 1.079 149 L CA 1.977 56.428 54.840 -0.649 0.000 0.752 149 L CB -0.510 41.072 42.059 -0.795 0.000 0.906 149 L HN 0.140 nan 8.230 nan 0.000 0.436 150 D N -0.582 119.577 120.400 -0.402 0.000 2.117 150 D HA -0.185 4.455 4.640 0.001 0.000 0.197 150 D C 2.264 178.593 176.300 0.049 0.000 0.987 150 D CA 1.401 55.345 54.000 -0.094 0.000 0.829 150 D CB -0.019 40.769 40.800 -0.020 0.000 0.961 150 D HN 0.420 nan 8.370 nan 0.000 0.460 151 I N -0.494 120.084 120.570 0.013 0.000 2.252 151 I HA -0.257 3.913 4.170 0.001 0.000 0.245 151 I C 2.130 178.335 176.117 0.146 0.000 1.102 151 I CA 0.780 62.125 61.300 0.076 0.000 1.385 151 I CB -0.323 37.710 38.000 0.055 0.000 1.064 151 I HN 0.094 nan 8.210 nan 0.000 0.414 152 Y N 1.009 121.307 120.300 -0.004 0.000 2.114 152 Y HA -0.298 4.253 4.550 0.002 0.000 0.284 152 Y C 2.380 178.447 175.900 0.277 0.000 1.143 152 Y CA 1.752 59.918 58.100 0.110 0.000 1.135 152 Y CB -0.202 38.177 38.460 -0.135 0.000 0.980 152 Y HN 0.104 nan 8.280 nan 0.000 0.499 153 W N 0.876 122.396 121.300 0.368 0.000 2.338 153 W HA -0.197 4.463 4.660 0.001 0.000 0.304 153 W C 2.710 179.319 176.519 0.151 0.000 1.212 153 W CA 1.685 59.187 57.345 0.262 0.000 1.264 153 W CB -1.184 28.387 29.460 0.185 0.000 1.142 153 W HN 0.185 nan 8.180 nan 0.000 0.512 154 R N 0.604 121.314 120.500 0.351 0.000 2.066 154 R HA -0.145 4.196 4.340 0.001 0.000 0.232 154 R C 1.473 177.836 176.300 0.104 0.000 1.131 154 R CA 2.059 58.274 56.100 0.191 0.000 0.955 154 R CB -0.457 29.931 30.300 0.146 0.000 0.851 154 R HN -0.075 nan 8.270 nan 0.000 0.432 155 D N -0.696 119.749 120.400 0.074 0.000 2.317 155 D HA -0.067 4.574 4.640 0.001 0.000 0.211 155 D C 0.936 177.110 176.300 -0.211 0.000 0.966 155 D CA 0.864 54.822 54.000 -0.071 0.000 0.876 155 D CB 0.081 40.818 40.800 -0.105 0.000 0.927 155 D HN 0.251 nan 8.370 nan 0.000 0.519 156 F N -0.006 119.832 119.950 -0.187 0.000 2.695 156 F HA 0.192 4.720 4.527 0.002 0.000 0.303 156 F C 0.732 176.509 175.800 -0.039 0.000 1.091 156 F CA -0.696 57.190 58.000 -0.191 0.000 1.300 156 F CB 0.324 39.069 39.000 -0.425 0.000 1.071 156 F HN -0.162 nan 8.300 nan 0.000 0.578 157 L N 3.680 124.990 121.223 0.145 0.000 2.559 157 L HA 0.016 4.356 4.340 0.001 0.000 0.282 157 L C -1.688 175.213 176.870 0.052 0.000 1.232 157 L CA -0.678 54.222 54.840 0.101 0.000 0.885 157 L CB 0.212 42.310 42.059 0.066 0.000 1.131 157 L HN -0.134 nan 8.230 nan 0.000 0.498 158 P HA 0.075 nan 4.420 nan 0.000 0.241 158 P C 0.369 177.724 177.300 0.092 0.000 1.783 158 P CA -0.121 63.014 63.100 0.059 0.000 1.052 158 P CB 0.332 32.052 31.700 0.033 0.000 1.594 159 E N 0.688 120.974 120.200 0.144 0.000 2.072 159 E HA -0.053 4.297 4.350 0.001 0.000 0.191 159 E C 0.075 176.764 176.600 0.148 0.000 0.985 159 E CA 0.888 57.389 56.400 0.168 0.000 0.801 159 E CB 0.097 29.955 29.700 0.262 0.000 0.750 159 E HN 0.304 nan 8.360 nan 0.000 0.452 160 I N 1.635 122.306 120.570 0.168 0.000 2.478 160 I HA 0.291 4.462 4.170 0.001 0.000 0.287 160 I C -0.652 175.442 176.117 -0.038 0.000 1.042 160 I CA -0.593 60.766 61.300 0.099 0.000 1.067 160 I CB 2.104 40.237 38.000 0.222 0.000 1.233 160 I HN -0.023 nan 8.210 nan 0.000 0.431 161 I N 8.269 128.779 120.570 -0.100 0.000 2.306 161 I HA 0.288 4.458 4.170 0.001 0.000 0.288 161 I C -1.900 174.020 176.117 -0.328 0.000 1.036 161 I CA -1.724 59.466 61.300 -0.182 0.000 1.221 161 I CB 1.199 39.152 38.000 -0.078 0.000 1.385 161 I HN 0.274 nan 8.210 nan 0.000 0.472 162 P HA 0.104 nan 4.420 nan 0.000 0.270 162 P C -0.127 176.945 177.300 -0.381 0.000 1.223 162 P CA -0.097 62.583 63.100 -0.699 0.000 0.785 162 P CB 0.645 31.474 31.700 -1.451 0.000 0.923 163 T N -2.570 111.828 114.554 -0.261 0.000 2.862 163 T HA 0.141 4.491 4.350 0.001 0.000 0.276 163 T C 1.300 175.916 174.700 -0.139 0.000 0.974 163 T CA -0.461 61.536 62.100 -0.171 0.000 0.966 163 T CB 0.853 69.665 68.868 -0.093 0.000 1.072 163 T HN 0.494 nan 8.240 nan 0.000 0.538 164 Q N -0.089 119.634 119.800 -0.129 0.000 2.084 164 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 164 Q C 2.176 178.230 176.000 0.091 0.000 0.978 164 Q CA 1.917 57.658 55.803 -0.103 0.000 0.844 164 Q CB -0.164 28.508 28.738 -0.110 0.000 0.898 164 Q HN 0.905 nan 8.270 nan 0.000 0.426 165 E N -0.039 120.213 120.200 0.085 0.000 2.077 165 E HA -0.229 4.122 4.350 0.001 0.000 0.193 165 E C 2.013 178.706 176.600 0.155 0.000 0.989 165 E CA 1.333 57.811 56.400 0.130 0.000 0.800 165 E CB -0.140 29.615 29.700 0.092 0.000 0.746 165 E HN 0.439 nan 8.360 nan 0.000 0.452 166 M N -0.189 119.483 119.600 0.121 0.000 2.108 166 M HA -0.179 4.301 4.480 0.001 0.000 0.261 166 M C 2.279 178.788 176.300 0.347 0.000 1.066 166 M CA 1.797 57.218 55.300 0.202 0.000 1.107 166 M CB -0.469 32.182 32.600 0.085 0.000 1.356 166 M HN 0.265 nan 8.290 nan 0.000 0.406 167 Y N 1.101 121.466 120.300 0.109 0.000 2.145 167 Y HA -0.228 4.322 4.550 0.001 0.000 0.286 167 Y C 1.860 177.900 175.900 0.233 0.000 1.145 167 Y CA 1.678 59.903 58.100 0.208 0.000 1.148 167 Y CB -0.192 38.301 38.460 0.055 0.000 0.981 167 Y HN 0.082 nan 8.280 nan 0.000 0.507 168 L N 0.275 121.733 121.223 0.392 0.000 2.093 168 L HA -0.233 4.107 4.340 0.001 0.000 0.208 168 L C 2.102 179.035 176.870 0.106 0.000 1.085 168 L CA 1.148 56.142 54.840 0.257 0.000 0.755 168 L CB -0.664 41.580 42.059 0.309 0.000 0.904 168 L HN 0.275 nan 8.230 nan 0.000 0.435 169 N N -0.191 118.584 118.700 0.125 0.000 2.166 169 N HA -0.192 4.548 4.740 0.001 0.000 0.186 169 N C 1.836 177.358 175.510 0.020 0.000 1.019 169 N CA 1.185 54.280 53.050 0.075 0.000 0.856 169 N CB -0.252 38.292 38.487 0.095 0.000 0.993 169 N HN 0.260 nan 8.380 nan 0.000 0.426 170 M N 0.868 120.485 119.600 0.030 0.000 2.117 170 M HA -0.071 4.410 4.480 0.001 0.000 0.262 170 M C 1.625 177.844 176.300 -0.135 0.000 1.065 170 M CA 1.187 56.438 55.300 -0.082 0.000 1.114 170 M CB -0.494 32.066 32.600 -0.067 0.000 1.361 170 M HN -0.121 nan 8.290 nan 0.000 0.408 171 V N 0.997 120.794 119.914 -0.195 0.000 2.343 171 V HA -0.313 3.807 4.120 0.001 0.000 0.247 171 V C 2.751 178.796 176.094 -0.082 0.000 1.051 171 V CA 1.542 63.741 62.300 -0.168 0.000 1.036 171 V CB -0.732 30.975 31.823 -0.193 0.000 0.654 171 V HN 0.471 nan 8.190 nan 0.000 0.451 172 M N -0.261 119.308 119.600 -0.052 0.000 2.149 172 M HA -0.168 4.313 4.480 0.001 0.000 0.261 172 M C 2.093 178.371 176.300 -0.037 0.000 1.064 172 M CA 1.668 56.947 55.300 -0.035 0.000 1.102 172 M CB -1.318 31.276 32.600 -0.010 0.000 1.369 172 M HN 0.485 nan 8.290 nan 0.000 0.408 173 N N -0.007 118.664 118.700 -0.048 0.000 2.092 173 N HA -0.138 4.603 4.740 0.001 0.000 0.189 173 N C 1.738 177.214 175.510 -0.055 0.000 1.040 173 N CA 1.107 54.125 53.050 -0.053 0.000 0.845 173 N CB -0.099 38.345 38.487 -0.071 0.000 1.017 173 N HN 0.372 nan 8.380 nan 0.000 0.426 174 K N 0.711 121.070 120.400 -0.067 0.000 1.975 174 K HA -0.056 4.264 4.320 0.001 0.000 0.217 174 K C 2.016 178.614 176.600 -0.002 0.000 1.037 174 K CA 1.800 58.053 56.287 -0.056 0.000 0.971 174 K CB -0.305 32.155 32.500 -0.066 0.000 0.749 174 K HN -0.023 nan 8.250 nan 0.000 0.444 175 T N 0.050 114.618 114.554 0.023 0.000 2.720 175 T HA -0.111 4.240 4.350 0.001 0.000 0.268 175 T C 1.805 176.570 174.700 0.108 0.000 1.037 175 T CA 1.374 63.536 62.100 0.104 0.000 1.144 175 T CB -0.733 68.178 68.868 0.073 0.000 0.864 175 T HN 0.592 nan 8.240 nan 0.000 0.444 176 G N 0.976 109.777 108.800 0.003 0.000 2.450 176 G HA2 -0.075 3.886 3.960 0.001 0.000 0.220 176 G HA3 -0.075 3.886 3.960 0.001 0.000 0.220 176 G C 1.683 176.629 174.900 0.077 0.000 1.130 176 G CA 0.997 46.103 45.100 0.010 0.000 0.760 176 G HN 0.574 nan 8.290 nan 0.000 0.557 177 G N 1.016 109.839 108.800 0.039 0.000 2.514 177 G HA2 -0.219 3.742 3.960 0.001 0.000 0.217 177 G HA3 -0.219 3.742 3.960 0.001 0.000 0.217 177 G C 1.744 176.647 174.900 0.006 0.000 1.198 177 G CA 0.837 45.938 45.100 0.002 0.000 0.780 177 G HN 0.423 nan 8.290 nan 0.000 0.565 178 L N -0.997 120.242 121.223 0.028 0.000 2.217 178 L HA 0.135 4.475 4.340 0.001 0.000 0.211 178 L C 2.705 179.545 176.870 -0.050 0.000 1.107 178 L CA 0.266 55.083 54.840 -0.037 0.000 0.783 178 L CB -0.286 41.737 42.059 -0.061 0.000 0.919 178 L HN 0.162 nan 8.230 nan 0.000 0.442 179 F N 0.190 120.090 119.950 -0.083 0.000 2.075 179 F HA -0.185 4.342 4.527 0.001 0.000 0.297 179 F C 2.807 178.577 175.800 -0.049 0.000 1.113 179 F CA 1.382 59.334 58.000 -0.080 0.000 1.218 179 F CB -0.204 38.748 39.000 -0.080 0.000 0.984 179 F HN -0.115 nan 8.300 nan 0.000 0.472 180 R N -0.316 120.278 120.500 0.158 0.000 2.092 180 R HA -0.158 4.182 4.340 0.001 0.000 0.231 180 R C 2.090 178.410 176.300 0.033 0.000 1.119 180 R CA 1.034 57.182 56.100 0.080 0.000 0.970 180 R CB -0.712 29.619 30.300 0.050 0.000 0.864 180 R HN 0.225 nan 8.270 nan 0.000 0.440 181 L N 0.809 122.033 121.223 0.002 0.000 2.012 181 L HA -0.166 4.175 4.340 0.001 0.000 0.210 181 L C 1.871 178.736 176.870 -0.008 0.000 1.073 181 L CA 2.021 56.847 54.840 -0.022 0.000 0.748 181 L CB -0.951 41.065 42.059 -0.072 0.000 0.891 181 L HN 0.069 nan 8.230 nan 0.000 0.431 182 T N -0.163 114.372 114.554 -0.032 0.000 2.708 182 T HA -0.186 4.165 4.350 0.001 0.000 0.266 182 T C 1.826 176.522 174.700 -0.006 0.000 1.037 182 T CA 1.723 63.800 62.100 -0.037 0.000 1.146 182 T CB -0.434 68.373 68.868 -0.101 0.000 0.865 182 T HN 0.287 nan 8.240 nan 0.000 0.435 183 L N 1.086 122.318 121.223 0.014 0.000 2.027 183 L HA 0.033 4.373 4.340 0.001 0.000 0.206 183 L C 2.483 179.373 176.870 0.033 0.000 1.074 183 L CA 1.677 56.540 54.840 0.038 0.000 0.745 183 L CB -0.407 41.699 42.059 0.078 0.000 0.898 183 L HN 0.065 nan 8.230 nan 0.000 0.433 184 R N -0.964 119.554 120.500 0.030 0.000 2.092 184 R HA -0.099 4.242 4.340 0.001 0.000 0.231 184 R C 2.252 178.565 176.300 0.021 0.000 1.119 184 R CA 1.476 57.591 56.100 0.025 0.000 0.970 184 R CB -0.477 29.835 30.300 0.021 0.000 0.864 184 R HN 0.368 nan 8.270 nan 0.000 0.440 185 L N 0.193 121.429 121.223 0.023 0.000 1.994 185 L HA -0.211 4.130 4.340 0.001 0.000 0.208 185 L C 2.581 179.462 176.870 0.019 0.000 1.071 185 L CA 1.536 56.391 54.840 0.025 0.000 0.745 185 L CB -0.379 41.700 42.059 0.033 0.000 0.892 185 L HN 0.229 nan 8.230 nan 0.000 0.431 186 M N -0.708 118.902 119.600 0.016 0.000 2.080 186 M HA -0.236 4.245 4.480 0.001 0.000 0.260 186 M C 2.199 178.506 176.300 0.013 0.000 1.068 186 M CA 1.784 57.091 55.300 0.013 0.000 1.109 186 M CB -0.488 32.117 32.600 0.010 0.000 1.342 186 M HN 0.211 nan 8.290 nan 0.000 0.405 187 E N 0.347 120.556 120.200 0.016 0.000 2.085 187 E HA -0.199 4.152 4.350 0.001 0.000 0.194 187 E C 2.051 178.658 176.600 0.011 0.000 0.994 187 E CA 1.397 57.805 56.400 0.013 0.000 0.801 187 E CB -0.220 29.491 29.700 0.017 0.000 0.743 187 E HN 0.535 nan 8.360 nan 0.000 0.453 188 A N 0.763 123.591 122.820 0.013 0.000 2.019 188 A HA -0.106 4.214 4.320 0.001 0.000 0.219 188 A C 2.025 179.616 177.584 0.013 0.000 1.164 188 A CA 0.945 52.989 52.037 0.011 0.000 0.644 188 A CB -0.294 18.712 19.000 0.010 0.000 0.805 188 A HN 0.136 nan 8.150 nan 0.000 0.449 189 L N -0.623 120.609 121.223 0.014 0.000 2.567 189 L HA 0.112 4.452 4.340 0.001 0.000 0.225 189 L C 1.184 178.061 176.870 0.011 0.000 1.119 189 L CA -0.096 54.754 54.840 0.015 0.000 0.871 189 L CB 0.037 42.106 42.059 0.016 0.000 1.036 189 L HN 0.267 nan 8.230 nan 0.000 0.459 190 S N 1.678 117.384 115.700 0.009 0.000 2.555 190 S HA 0.054 4.525 4.470 0.001 0.000 0.293 190 S C -0.836 173.767 174.600 0.005 0.000 1.248 190 S CA -1.138 57.066 58.200 0.006 0.000 1.096 190 S CB 0.619 63.822 63.200 0.004 0.000 0.881 190 S HN 0.101 nan 8.310 nan 0.000 0.498 191 P HA -0.019 nan 4.420 nan 0.000 0.218 191 P C 0.683 177.984 177.300 0.002 0.000 1.152 191 P CA 0.316 63.419 63.100 0.004 0.000 0.826 191 P CB -0.169 31.534 31.700 0.004 0.000 0.790 199 L N 4.147 125.404 121.223 0.055 0.000 2.629 199 L HA 0.201 4.541 4.340 0.001 0.000 0.230 199 L C 1.649 178.626 176.870 0.179 0.000 1.151 199 L CA 0.040 54.946 54.840 0.109 0.000 0.924 199 L CB -0.137 41.975 42.059 0.089 0.000 1.137 199 L HN 0.557 nan 8.230 nan 0.000 0.457 200 V N 1.047 121.029 119.914 0.113 0.000 2.295 200 V HA -0.158 3.962 4.120 0.001 0.000 0.246 200 V C -0.084 176.065 176.094 0.092 0.000 1.049 200 V CA 1.978 64.336 62.300 0.096 0.000 1.024 200 V CB -1.115 30.742 31.823 0.058 0.000 0.648 200 V HN 0.366 nan 8.190 nan 0.000 0.447 201 P HA -0.197 nan 4.420 nan 0.000 0.216 201 P C 1.678 179.030 177.300 0.086 0.000 1.150 201 P CA 1.562 64.706 63.100 0.073 0.000 0.837 201 P CB -0.102 31.643 31.700 0.075 0.000 0.786 202 F N -0.440 119.512 119.950 0.003 0.000 2.163 202 F HA -0.092 4.435 4.527 0.001 0.000 0.297 202 F C 1.959 177.764 175.800 0.009 0.000 1.094 202 F CA 1.019 59.021 58.000 0.004 0.000 1.290 202 F CB -0.736 38.270 39.000 0.010 0.000 1.017 202 F HN -0.258 nan 8.300 nan 0.000 0.483 203 I N 1.002 121.575 120.570 0.004 0.000 2.394 203 I HA -0.257 3.914 4.170 0.001 0.000 0.251 203 I C 1.938 177.958 176.117 -0.162 0.000 1.136 203 I CA 1.509 62.782 61.300 -0.046 0.000 1.425 203 I CB -0.874 37.226 38.000 0.167 0.000 1.079 203 I HN 0.204 nan 8.210 nan 0.000 0.425 204 N N -0.288 118.345 118.700 -0.112 0.000 2.058 204 N HA -0.219 4.521 4.740 0.001 0.000 0.191 204 N C 1.802 177.191 175.510 -0.201 0.000 1.037 204 N CA 1.328 54.300 53.050 -0.130 0.000 0.848 204 N CB -0.228 38.226 38.487 -0.055 0.000 1.021 204 N HN 0.231 nan 8.380 nan 0.000 0.422 205 L N 1.089 122.192 121.223 -0.201 0.000 2.042 205 L HA -0.095 4.246 4.340 0.001 0.000 0.210 205 L C 1.969 178.667 176.870 -0.288 0.000 1.076 205 L CA 1.324 56.039 54.840 -0.208 0.000 0.749 205 L CB -0.711 41.231 42.059 -0.195 0.000 0.893 205 L HN 0.187 nan 8.230 nan 0.000 0.432 206 L N -0.170 120.797 121.223 -0.427 0.000 2.042 206 L HA -0.076 4.264 4.340 0.001 0.000 0.210 206 L C 2.356 178.938 176.870 -0.481 0.000 1.076 206 L CA 2.135 56.726 54.840 -0.416 0.000 0.749 206 L CB -1.343 40.449 42.059 -0.445 0.000 0.893 206 L HN 0.352 nan 8.230 nan 0.000 0.432 207 G N -0.644 107.691 108.800 -0.775 0.000 2.422 207 G HA2 -0.241 3.720 3.960 0.001 0.000 0.218 207 G HA3 -0.241 3.720 3.960 0.001 0.000 0.218 207 G C 1.629 176.309 174.900 -0.367 0.000 1.146 207 G CA 1.108 45.589 45.100 -1.030 0.000 0.769 207 G HN 0.466 nan 8.290 nan 0.000 0.547 208 I N 0.368 120.797 120.570 -0.234 0.000 2.252 208 I HA -0.112 4.059 4.170 0.001 0.000 0.245 208 I C 2.641 178.715 176.117 -0.071 0.000 1.102 208 I CA 0.696 61.945 61.300 -0.086 0.000 1.385 208 I CB -0.158 37.827 38.000 -0.025 0.000 1.064 208 I HN 0.142 nan 8.210 nan 0.000 0.414 209 I N -0.199 120.307 120.570 -0.108 0.000 2.127 209 I HA -0.365 3.806 4.170 0.001 0.000 0.241 209 I C 2.640 178.716 176.117 -0.069 0.000 1.075 209 I CA 1.720 62.965 61.300 -0.092 0.000 1.334 209 I CB -0.518 37.424 38.000 -0.097 0.000 1.040 209 I HN 0.224 nan 8.210 nan 0.000 0.405 210 Y N 1.610 121.833 120.300 -0.128 0.000 2.165 210 Y HA -0.377 4.174 4.550 0.001 0.000 0.286 210 Y C 2.640 178.543 175.900 0.004 0.000 1.155 210 Y CA 2.245 60.319 58.100 -0.043 0.000 1.164 210 Y CB -0.388 38.057 38.460 -0.025 0.000 0.978 210 Y HN 0.156 nan 8.280 nan 0.000 0.513 211 Q N 0.559 120.242 119.800 -0.195 0.000 2.079 211 Q HA -0.111 4.230 4.340 0.001 0.000 0.200 211 Q C 2.109 178.066 176.000 -0.071 0.000 0.974 211 Q CA 2.240 57.954 55.803 -0.148 0.000 0.840 211 Q CB -0.494 28.270 28.738 0.043 0.000 0.898 211 Q HN 0.694 nan 8.270 nan 0.000 0.430 212 I N -0.126 120.410 120.570 -0.057 0.000 2.252 212 I HA -0.258 3.913 4.170 0.001 0.000 0.245 212 I C 2.587 178.649 176.117 -0.092 0.000 1.102 212 I CA 1.310 62.545 61.300 -0.108 0.000 1.385 212 I CB -0.358 37.425 38.000 -0.361 0.000 1.064 212 I HN 0.237 nan 8.210 nan 0.000 0.414 213 R N 1.075 121.501 120.500 -0.124 0.000 2.091 213 R HA -0.259 4.081 4.340 0.001 0.000 0.238 213 R C 1.997 178.282 176.300 -0.025 0.000 1.136 213 R CA 2.388 58.455 56.100 -0.055 0.000 0.959 213 R CB -0.318 29.933 30.300 -0.080 0.000 0.856 213 R HN 0.293 nan 8.270 nan 0.000 0.437 214 D N 0.238 120.527 120.400 -0.185 0.000 2.104 214 D HA -0.178 4.463 4.640 0.001 0.000 0.194 214 D C 1.250 177.541 176.300 -0.015 0.000 0.994 214 D CA 1.795 55.698 54.000 -0.161 0.000 0.830 214 D CB -0.182 40.412 40.800 -0.344 0.000 0.959 214 D HN 0.245 nan 8.370 nan 0.000 0.452 215 D N -1.103 119.316 120.400 0.033 0.000 2.144 215 D HA -0.173 4.467 4.640 0.001 0.000 0.199 215 D C 1.706 178.069 176.300 0.106 0.000 0.984 215 D CA 0.751 54.807 54.000 0.093 0.000 0.834 215 D CB -0.562 40.336 40.800 0.162 0.000 0.955 215 D HN 0.375 nan 8.370 nan 0.000 0.465 216 Y N 1.312 121.603 120.300 -0.015 0.000 2.163 216 Y HA -0.112 4.439 4.550 0.002 0.000 0.288 216 Y C 2.096 177.993 175.900 -0.005 0.000 1.136 216 Y CA 1.325 59.418 58.100 -0.012 0.000 1.147 216 Y CB -0.393 38.045 38.460 -0.037 0.000 0.987 216 Y HN -0.099 nan 8.280 nan 0.000 0.509 217 L N 0.517 121.752 121.223 0.020 0.000 2.191 217 L HA -0.234 4.106 4.340 0.001 0.000 0.212 217 L C 2.464 179.295 176.870 -0.064 0.000 1.103 217 L CA 1.366 56.168 54.840 -0.063 0.000 0.769 217 L CB -0.739 41.345 42.059 0.041 0.000 0.908 217 L HN 0.411 nan 8.230 nan 0.000 0.438 218 N N 0.707 119.391 118.700 -0.026 0.000 2.149 218 N HA -0.178 4.562 4.740 0.001 0.000 0.188 218 N C 1.822 177.317 175.510 -0.025 0.000 1.019 218 N CA 1.285 54.334 53.050 -0.000 0.000 0.857 218 N CB 0.151 38.645 38.487 0.011 0.000 0.997 218 N HN 0.364 nan 8.380 nan 0.000 0.426 219 L N -0.021 121.148 121.223 -0.090 0.000 2.202 219 L HA 0.026 4.366 4.340 0.001 0.000 0.205 219 L C 2.380 179.192 176.870 -0.097 0.000 1.083 219 L CA 0.464 55.243 54.840 -0.101 0.000 0.790 219 L CB -0.234 41.742 42.059 -0.137 0.000 0.942 219 L HN -0.041 nan 8.230 nan 0.000 0.452 220 K N 0.604 120.849 120.400 -0.259 0.000 2.097 220 K HA -0.128 4.193 4.320 0.001 0.000 0.205 220 K C 1.526 178.063 176.600 -0.105 0.000 1.050 220 K CA 1.214 57.337 56.287 -0.274 0.000 0.938 220 K CB -0.173 31.995 32.500 -0.553 0.000 0.718 220 K HN 0.116 nan 8.250 nan 0.000 0.442 221 D N -0.602 119.766 120.400 -0.054 0.000 2.351 221 D HA -0.110 4.531 4.640 0.001 0.000 0.216 221 D C 0.455 176.770 176.300 0.025 0.000 0.968 221 D CA 0.517 54.513 54.000 -0.006 0.000 0.899 221 D CB -0.064 40.751 40.800 0.024 0.000 0.907 221 D HN 0.090 nan 8.370 nan 0.000 0.514 230 F N 2.104 122.176 119.950 0.202 0.000 2.765 230 F HA 0.440 4.967 4.527 -0.000 0.000 0.302 230 F C 1.905 177.699 175.800 -0.009 0.000 1.111 230 F CA 0.579 58.718 58.000 0.231 0.000 1.359 230 F CB 0.675 39.742 39.000 0.111 0.000 1.097 230 F HN 1.070 nan 8.300 nan 0.000 0.577 231 A N 0.308 123.188 122.820 0.100 0.000 2.687 231 A HA -0.273 4.048 4.320 0.001 0.000 0.299 231 A C 1.712 179.232 177.584 -0.106 0.000 1.497 231 A CA 0.687 52.617 52.037 -0.178 0.000 0.751 231 A CB -1.863 16.691 19.000 -0.744 0.000 1.048 231 A HN 0.352 nan 8.150 nan 0.000 0.464 232 E N 0.081 120.297 120.200 0.026 0.000 2.209 232 E HA -0.187 4.163 4.350 0.001 0.000 0.196 232 E C 1.256 177.849 176.600 -0.011 0.000 0.993 232 E CA 1.361 57.767 56.400 0.011 0.000 0.819 232 E CB -0.150 29.563 29.700 0.022 0.000 0.745 232 E HN 0.817 nan 8.360 nan 0.000 0.477 233 D N 0.323 120.717 120.400 -0.010 0.000 2.182 233 D HA -0.135 4.506 4.640 0.001 0.000 0.201 233 D C 1.999 178.284 176.300 -0.024 0.000 0.986 233 D CA 0.645 54.644 54.000 -0.001 0.000 0.847 233 D CB -0.191 40.616 40.800 0.012 0.000 0.942 233 D HN 0.278 nan 8.370 nan 0.000 0.467 234 I N 0.468 120.996 120.570 -0.070 0.000 2.233 234 I HA -0.213 3.958 4.170 0.001 0.000 0.243 234 I C 2.254 178.336 176.117 -0.057 0.000 1.093 234 I CA 1.017 62.268 61.300 -0.082 0.000 1.380 234 I CB -0.383 37.528 38.000 -0.148 0.000 1.067 234 I HN -0.057 nan 8.210 nan 0.000 0.413 235 T N -0.061 114.460 114.554 -0.056 0.000 2.759 235 T HA -0.253 4.097 4.350 0.001 0.000 0.269 235 T C 1.787 176.476 174.700 -0.018 0.000 1.042 235 T CA 1.489 63.570 62.100 -0.033 0.000 1.140 235 T CB -0.256 68.597 68.868 -0.024 0.000 0.864 235 T HN 0.408 nan 8.240 nan 0.000 0.455 236 E N 0.330 120.524 120.200 -0.010 0.000 2.358 236 E HA 0.027 4.378 4.350 0.001 0.000 0.195 236 E C 1.476 178.083 176.600 0.011 0.000 1.010 236 E CA 0.514 56.916 56.400 0.004 0.000 0.856 236 E CB -0.213 29.497 29.700 0.017 0.000 0.795 236 E HN 0.554 nan 8.360 nan 0.000 0.504 237 G N 2.409 111.211 108.800 0.003 0.000 2.147 237 G HA2 -0.340 3.621 3.960 0.001 0.000 0.244 237 G HA3 -0.340 3.621 3.960 0.001 0.000 0.244 237 G C 0.165 175.088 174.900 0.040 0.000 1.005 237 G CA 0.625 45.731 45.100 0.010 0.000 0.713 237 G HN 0.337 nan 8.290 nan 0.000 0.515 238 K N 0.256 120.688 120.400 0.052 0.000 2.448 238 K HA 0.303 4.624 4.320 0.001 0.000 0.278 238 K C 0.776 177.440 176.600 0.107 0.000 1.009 238 K CA -0.615 55.730 56.287 0.097 0.000 0.995 238 K CB 0.067 32.626 32.500 0.098 0.000 0.917 238 K HN 0.012 nan 8.250 nan 0.000 0.481 239 L N 5.437 126.764 121.223 0.173 0.000 2.399 239 L HA 0.056 4.397 4.340 0.001 0.000 0.257 239 L C 0.498 177.489 176.870 0.201 0.000 1.236 239 L CA 0.361 55.285 54.840 0.140 0.000 1.144 239 L CB -1.090 41.064 42.059 0.159 0.000 1.379 239 L HN 0.740 nan 8.230 nan 0.000 0.414 240 S N 0.108 115.885 115.700 0.128 0.000 2.617 240 S HA 0.114 4.585 4.470 0.001 0.000 0.259 240 S C 1.209 175.777 174.600 -0.054 0.000 1.301 240 S CA -0.369 57.927 58.200 0.160 0.000 0.984 240 S CB 0.666 63.928 63.200 0.104 0.000 0.954 240 S HN 0.388 nan 8.310 nan 0.000 0.572 241 F N 2.168 121.923 119.950 -0.324 0.000 2.102 241 F HA 0.108 4.636 4.527 0.001 0.000 0.298 241 F C -1.129 174.493 175.800 -0.296 0.000 1.105 241 F CA 1.230 58.843 58.000 -0.646 0.000 1.239 241 F CB -1.293 37.367 39.000 -0.568 0.000 0.991 241 F HN 0.452 nan 8.300 nan 0.000 0.474 242 P HA -0.153 nan 4.420 nan 0.000 0.217 242 P C 2.035 179.289 177.300 -0.076 0.000 1.151 242 P CA 1.314 64.423 63.100 0.015 0.000 0.828 242 P CB -0.032 31.720 31.700 0.087 0.000 0.788 243 I N -0.905 119.611 120.570 -0.091 0.000 2.179 243 I HA -0.154 4.017 4.170 0.001 0.000 0.242 243 I C 2.253 178.270 176.117 -0.166 0.000 1.088 243 I CA 1.456 62.694 61.300 -0.103 0.000 1.357 243 I CB -1.379 36.579 38.000 -0.070 0.000 1.051 243 I HN -0.144 nan 8.210 nan 0.000 0.409 244 V N 0.847 120.612 119.914 -0.249 0.000 2.332 244 V HA -0.312 3.809 4.120 0.001 0.000 0.248 244 V C 2.642 178.530 176.094 -0.343 0.000 1.055 244 V CA 2.110 64.218 62.300 -0.319 0.000 1.038 244 V CB -1.035 30.517 31.823 -0.452 0.000 0.651 244 V HN 0.510 nan 8.190 nan 0.000 0.450 245 H N 0.680 119.450 119.070 -0.501 0.000 2.321 245 H HA -0.135 4.422 4.556 0.001 0.000 0.300 245 H C 2.260 177.423 175.328 -0.276 0.000 1.087 245 H CA 2.019 57.769 56.048 -0.496 0.000 1.319 245 H CB -0.020 29.359 29.762 -0.638 0.000 1.379 245 H HN 0.374 nan 8.280 nan 0.000 0.501 246 A N 1.403 124.139 122.820 -0.139 0.000 1.908 246 A HA -0.111 4.209 4.320 0.001 0.000 0.218 246 A C 2.908 180.453 177.584 -0.066 0.000 1.181 246 A CA 1.428 53.411 52.037 -0.090 0.000 0.627 246 A CB -0.877 18.093 19.000 -0.050 0.000 0.818 246 A HN 0.439 nan 8.150 nan 0.000 0.445 247 L N -0.394 120.766 121.223 -0.104 0.000 2.056 247 L HA -0.163 4.178 4.340 0.001 0.000 0.207 247 L C 2.251 179.140 176.870 0.031 0.000 1.078 247 L CA 1.165 55.983 54.840 -0.037 0.000 0.749 247 L CB -0.553 41.438 42.059 -0.113 0.000 0.901 247 L HN 0.397 nan 8.230 nan 0.000 0.433 248 N N -0.310 118.318 118.700 -0.120 0.000 2.270 248 N HA -0.171 4.570 4.740 0.001 0.000 0.181 248 N C 1.763 177.171 175.510 -0.170 0.000 1.016 248 N CA 1.100 54.059 53.050 -0.151 0.000 0.870 248 N CB -0.191 38.169 38.487 -0.213 0.000 0.979 248 N HN 0.233 nan 8.380 nan 0.000 0.431 249 F N 2.489 122.200 119.950 -0.399 0.000 2.075 249 F HA -0.204 4.324 4.527 0.001 0.000 0.297 249 F C 2.608 178.299 175.800 -0.181 0.000 1.113 249 F CA 1.910 59.689 58.000 -0.368 0.000 1.218 249 F CB -0.637 38.053 39.000 -0.517 0.000 0.984 249 F HN 0.040 nan 8.300 nan 0.000 0.472 250 T N -1.645 112.984 114.554 0.126 0.000 2.867 250 T HA -0.221 4.130 4.350 0.001 0.000 0.268 250 T C 2.039 176.688 174.700 -0.085 0.000 1.057 250 T CA 1.499 63.646 62.100 0.079 0.000 1.136 250 T CB -0.605 68.391 68.868 0.212 0.000 0.874 250 T HN 0.397 nan 8.240 nan 0.000 0.466 251 K N 1.006 121.339 120.400 -0.112 0.000 2.026 251 K HA -0.120 4.201 4.320 0.001 0.000 0.208 251 K C 2.356 178.812 176.600 -0.240 0.000 1.048 251 K CA 1.728 57.848 56.287 -0.279 0.000 0.929 251 K CB -0.553 31.779 32.500 -0.280 0.000 0.713 251 K HN 0.353 nan 8.250 nan 0.000 0.439 252 T N 1.560 115.965 114.554 -0.249 0.000 2.746 252 T HA -0.059 4.291 4.350 0.001 0.000 0.267 252 T C 1.359 175.892 174.700 -0.278 0.000 1.039 252 T CA 1.166 63.113 62.100 -0.255 0.000 1.142 252 T CB -0.001 68.696 68.868 -0.284 0.000 0.866 252 T HN 0.208 nan 8.240 nan 0.000 0.444 253 K N 0.814 120.988 120.400 -0.377 0.000 2.505 253 K HA 0.187 4.508 4.320 0.001 0.000 0.192 253 K C 1.478 177.958 176.600 -0.201 0.000 1.025 253 K CA 0.409 56.495 56.287 -0.334 0.000 1.086 253 K CB -0.222 31.977 32.500 -0.501 0.000 0.840 253 K HN 0.487 nan 8.250 nan 0.000 0.514 254 G N 2.328 111.020 108.800 -0.180 0.000 2.203 254 G HA2 -0.317 3.643 3.960 0.001 0.000 0.263 254 G HA3 -0.317 3.643 3.960 0.001 0.000 0.263 254 G C -0.076 174.770 174.900 -0.091 0.000 1.012 254 G CA 0.200 45.222 45.100 -0.131 0.000 0.749 254 G HN 0.484 nan 8.290 nan 0.000 0.512 255 Q N 0.395 120.149 119.800 -0.077 0.000 3.027 255 Q HA 0.303 4.643 4.340 0.001 0.000 0.260 255 Q C 1.778 177.791 176.000 0.022 0.000 1.379 255 Q CA 0.264 56.061 55.803 -0.010 0.000 1.038 255 Q CB 0.059 28.818 28.738 0.035 0.000 1.578 255 Q HN 0.428 nan 8.270 nan 0.000 0.571 256 T N 0.614 115.165 114.554 -0.004 0.000 2.624 256 T HA -0.255 4.095 4.350 0.001 0.000 0.268 256 T C 1.606 176.347 174.700 0.067 0.000 1.041 256 T CA 1.800 63.910 62.100 0.017 0.000 1.159 256 T CB 0.020 68.884 68.868 -0.007 0.000 0.863 256 T HN 0.436 nan 8.240 nan 0.000 0.434 257 E N 1.039 121.267 120.200 0.047 0.000 2.110 257 E HA -0.124 4.226 4.350 0.001 0.000 0.193 257 E C 2.273 178.909 176.600 0.059 0.000 0.988 257 E CA 1.359 57.787 56.400 0.048 0.000 0.804 257 E CB -0.308 29.412 29.700 0.034 0.000 0.745 257 E HN 0.512 nan 8.360 nan 0.000 0.458 258 Q N -1.183 118.661 119.800 0.072 0.000 2.046 258 Q HA -0.125 4.216 4.340 0.001 0.000 0.200 258 Q C 2.084 178.128 176.000 0.074 0.000 0.975 258 Q CA 1.782 57.629 55.803 0.073 0.000 0.836 258 Q CB -0.525 28.270 28.738 0.095 0.000 0.896 258 Q HN 0.517 nan 8.270 nan 0.000 0.428 259 H N 0.614 119.687 119.070 0.004 0.000 2.290 259 H HA -0.111 4.445 4.556 0.001 0.000 0.298 259 H C 1.445 176.765 175.328 -0.014 0.000 1.087 259 H CA 1.980 58.021 56.048 -0.011 0.000 1.291 259 H CB 0.013 29.761 29.762 -0.025 0.000 1.369 259 H HN 0.188 nan 8.280 nan 0.000 0.492 260 N N 0.182 118.928 118.700 0.077 0.000 2.166 260 N HA -0.139 4.601 4.740 0.001 0.000 0.186 260 N C 1.913 177.402 175.510 -0.034 0.000 1.019 260 N CA 1.317 54.376 53.050 0.014 0.000 0.856 260 N CB -0.369 38.153 38.487 0.058 0.000 0.993 260 N HN 0.477 nan 8.380 nan 0.000 0.426 261 E N 0.871 121.062 120.200 -0.016 0.000 2.110 261 E HA -0.010 4.340 4.350 0.001 0.000 0.193 261 E C 1.858 178.429 176.600 -0.049 0.000 0.988 261 E CA 0.734 57.121 56.400 -0.020 0.000 0.804 261 E CB -0.276 29.423 29.700 -0.000 0.000 0.745 261 E HN 0.365 nan 8.360 nan 0.000 0.458 262 I N -0.026 120.497 120.570 -0.079 0.000 2.179 262 I HA -0.276 3.895 4.170 0.001 0.000 0.242 262 I C 2.278 178.324 176.117 -0.118 0.000 1.088 262 I CA 0.917 62.155 61.300 -0.103 0.000 1.357 262 I CB -0.245 37.672 38.000 -0.138 0.000 1.051 262 I HN 0.145 nan 8.210 nan 0.000 0.409 263 L N 0.009 121.135 121.223 -0.163 0.000 2.046 263 L HA -0.222 4.118 4.340 0.001 0.000 0.208 263 L C 2.756 179.582 176.870 -0.074 0.000 1.077 263 L CA 1.422 56.183 54.840 -0.133 0.000 0.747 263 L CB -0.559 41.412 42.059 -0.147 0.000 0.896 263 L HN 0.167 nan 8.230 nan 0.000 0.432 264 R N -0.056 120.409 120.500 -0.058 0.000 2.081 264 R HA -0.133 4.207 4.340 0.001 0.000 0.235 264 R C 2.267 178.547 176.300 -0.034 0.000 1.131 264 R CA 1.378 57.457 56.100 -0.035 0.000 0.960 264 R CB -0.265 30.021 30.300 -0.024 0.000 0.856 264 R HN 0.328 nan 8.270 nan 0.000 0.436 265 I N 0.475 121.021 120.570 -0.040 0.000 2.286 265 I HA -0.264 3.906 4.170 0.001 0.000 0.245 265 I C 2.030 178.123 176.117 -0.041 0.000 1.104 265 I CA 1.113 62.391 61.300 -0.038 0.000 1.397 265 I CB -0.160 37.815 38.000 -0.042 0.000 1.072 265 I HN 0.146 nan 8.210 nan 0.000 0.417 266 L N 0.195 121.389 121.223 -0.048 0.000 2.083 266 L HA -0.217 4.123 4.340 0.001 0.000 0.209 266 L C 2.403 179.255 176.870 -0.031 0.000 1.083 266 L CA 1.308 56.124 54.840 -0.040 0.000 0.752 266 L CB -0.490 41.544 42.059 -0.042 0.000 0.899 266 L HN 0.271 nan 8.230 nan 0.000 0.433 267 L N -0.678 120.526 121.223 -0.032 0.000 2.376 267 L HA -0.158 4.183 4.340 0.001 0.000 0.219 267 L C 2.290 179.145 176.870 -0.025 0.000 1.133 267 L CA 0.568 55.392 54.840 -0.027 0.000 0.816 267 L CB -0.275 41.768 42.059 -0.027 0.000 0.933 267 L HN 0.291 nan 8.230 nan 0.000 0.449 268 L N -0.736 120.473 121.223 -0.024 0.000 2.291 268 L HA -0.056 4.284 4.340 0.001 0.000 0.214 268 L C 0.725 177.584 176.870 -0.018 0.000 1.120 268 L CA 0.044 54.872 54.840 -0.019 0.000 0.799 268 L CB -0.169 41.880 42.059 -0.017 0.000 0.925 268 L HN 0.237 nan 8.230 nan 0.000 0.446 269 R N 0.454 120.942 120.500 -0.021 0.000 3.333 269 R HA -0.158 4.182 4.340 0.001 0.000 0.256 269 R C 0.254 176.546 176.300 -0.015 0.000 1.010 269 R CA 0.750 56.839 56.100 -0.018 0.000 0.680 269 R CB -3.066 27.224 30.300 -0.017 0.000 1.102 269 R HN 0.240 nan 8.270 nan 0.000 0.440 270 T N -1.517 113.026 114.554 -0.017 0.000 2.909 270 T HA 0.386 4.737 4.350 0.001 0.000 0.289 270 T C 1.035 175.732 174.700 -0.005 0.000 1.005 270 T CA 0.057 62.152 62.100 -0.009 0.000 1.084 270 T CB 0.930 69.792 68.868 -0.009 0.000 0.975 270 T HN 0.250 nan 8.240 nan 0.000 0.509 271 S N 2.281 117.989 115.700 0.014 0.000 2.539 271 S HA 0.141 4.611 4.470 0.001 0.000 0.221 271 S C 0.182 174.822 174.600 0.068 0.000 0.987 271 S CA -0.444 57.780 58.200 0.041 0.000 0.929 271 S CB 0.101 63.328 63.200 0.045 0.000 0.832 271 S HN 0.813 nan 8.310 nan 0.000 0.492 272 D N 2.953 123.383 120.400 0.049 0.000 2.346 272 D HA 0.024 4.665 4.640 0.001 0.000 0.260 272 D C 1.149 177.504 176.300 0.091 0.000 1.252 272 D CA 0.052 54.090 54.000 0.064 0.000 0.895 272 D CB 0.933 41.758 40.800 0.041 0.000 1.097 272 D HN 0.303 nan 8.370 nan 0.000 0.489 273 K N 3.251 123.742 120.400 0.151 0.000 2.152 273 K HA -0.186 4.135 4.320 0.001 0.000 0.206 273 K C 0.834 177.572 176.600 0.229 0.000 1.048 273 K CA 1.239 57.693 56.287 0.278 0.000 0.933 273 K CB 0.168 32.840 32.500 0.287 0.000 0.721 273 K HN 0.173 nan 8.250 nan 0.000 0.447 274 D N 1.107 121.583 120.400 0.126 0.000 2.117 274 D HA -0.083 4.558 4.640 0.001 0.000 0.198 274 D C 1.973 178.319 176.300 0.078 0.000 0.982 274 D CA 1.251 55.307 54.000 0.094 0.000 0.828 274 D CB -0.084 40.751 40.800 0.059 0.000 0.967 274 D HN 0.336 nan 8.370 nan 0.000 0.464 275 I N 0.568 121.171 120.570 0.055 0.000 2.353 275 I HA -0.196 3.975 4.170 0.001 0.000 0.248 275 I C 2.149 178.266 176.117 0.000 0.000 1.119 275 I CA 0.887 62.201 61.300 0.024 0.000 1.417 275 I CB -0.094 37.913 38.000 0.010 0.000 1.078 275 I HN -0.091 nan 8.210 nan 0.000 0.421 276 K N 0.858 121.248 120.400 -0.016 0.000 2.057 276 K HA -0.122 4.198 4.320 0.001 0.000 0.207 276 K C 2.158 178.726 176.600 -0.055 0.000 1.049 276 K CA 1.165 57.371 56.287 -0.135 0.000 0.931 276 K CB -0.124 32.136 32.500 -0.399 0.000 0.714 276 K HN 0.253 nan 8.250 nan 0.000 0.440 277 L N 1.282 122.586 121.223 0.135 0.000 2.046 277 L HA -0.216 4.124 4.340 0.001 0.000 0.208 277 L C 2.523 179.428 176.870 0.060 0.000 1.077 277 L CA 1.316 56.264 54.840 0.180 0.000 0.747 277 L CB -0.169 42.015 42.059 0.207 0.000 0.896 277 L HN 0.154 nan 8.230 nan 0.000 0.432 278 K N -0.230 120.197 120.400 0.044 0.000 2.063 278 K HA -0.265 4.056 4.320 0.001 0.000 0.208 278 K C 2.081 178.678 176.600 -0.005 0.000 1.048 278 K CA 1.681 57.983 56.287 0.025 0.000 0.928 278 K CB -0.124 32.391 32.500 0.025 0.000 0.713 278 K HN 0.172 nan 8.250 nan 0.000 0.442 279 L N 1.342 122.549 121.223 -0.028 0.000 2.056 279 L HA -0.047 4.294 4.340 0.001 0.000 0.207 279 L C 1.901 178.727 176.870 -0.074 0.000 1.078 279 L CA 1.463 56.272 54.840 -0.052 0.000 0.749 279 L CB -0.289 41.727 42.059 -0.070 0.000 0.901 279 L HN 0.231 nan 8.230 nan 0.000 0.433 280 I N -0.663 119.859 120.570 -0.079 0.000 2.264 280 I HA -0.336 3.835 4.170 0.001 0.000 0.248 280 I C 2.475 178.482 176.117 -0.183 0.000 1.111 280 I CA 1.297 62.533 61.300 -0.107 0.000 1.382 280 I CB -0.300 37.669 38.000 -0.051 0.000 1.060 280 I HN 0.442 nan 8.210 nan 0.000 0.418 281 Q N 0.401 120.104 119.800 -0.161 0.000 2.119 281 Q HA -0.152 4.189 4.340 0.001 0.000 0.201 281 Q C 2.359 178.243 176.000 -0.193 0.000 0.972 281 Q CA 1.325 56.964 55.803 -0.273 0.000 0.847 281 Q CB -0.002 28.718 28.738 -0.029 0.000 0.903 281 Q HN 0.562 nan 8.270 nan 0.000 0.433 282 I N 0.103 120.627 120.570 -0.078 0.000 2.252 282 I HA -0.265 3.906 4.170 0.001 0.000 0.245 282 I C 1.798 177.870 176.117 -0.074 0.000 1.102 282 I CA 0.735 62.017 61.300 -0.030 0.000 1.385 282 I CB -0.099 37.892 38.000 -0.015 0.000 1.064 282 I HN 0.197 nan 8.210 nan 0.000 0.414 283 L N 0.396 121.550 121.223 -0.115 0.000 2.141 283 L HA -0.157 4.184 4.340 0.001 0.000 0.209 283 L C 2.395 179.170 176.870 -0.158 0.000 1.094 283 L CA 1.730 56.499 54.840 -0.118 0.000 0.763 283 L CB -0.638 41.361 42.059 -0.099 0.000 0.908 283 L HN 0.203 nan 8.230 nan 0.000 0.437 284 E N -1.201 118.825 120.200 -0.289 0.000 2.033 284 E HA -0.108 4.242 4.350 0.001 0.000 0.189 284 E C 2.120 178.624 176.600 -0.160 0.000 0.979 284 E CA 1.164 57.345 56.400 -0.365 0.000 0.802 284 E CB -0.158 29.058 29.700 -0.807 0.000 0.763 284 E HN 0.463 nan 8.360 nan 0.000 0.449 285 F N 0.248 120.191 119.950 -0.012 0.000 2.569 285 F HA -0.009 4.518 4.527 0.000 0.000 0.295 285 F C 2.213 178.007 175.800 -0.011 0.000 1.115 285 F CA -0.045 57.951 58.000 -0.007 0.000 1.450 285 F CB 0.341 39.344 39.000 0.004 0.000 1.107 285 F HN 0.020 nan 8.300 nan 0.000 0.563 286 D N 0.061 120.534 120.400 0.121 0.000 2.431 286 D HA -0.075 4.566 4.640 0.001 0.000 0.235 286 D C 1.923 178.199 176.300 -0.040 0.000 0.980 286 D CA 1.761 55.811 54.000 0.084 0.000 0.912 286 D CB -0.053 40.803 40.800 0.094 0.000 1.056 286 D HN 0.180 nan 8.370 nan 0.000 0.494 287 T N -2.705 111.729 114.554 -0.200 0.000 3.023 287 T HA 0.141 4.492 4.350 0.001 0.000 0.253 287 T C 0.796 175.161 174.700 -0.558 0.000 1.038 287 T CA 0.182 61.875 62.100 -0.678 0.000 0.962 287 T CB -0.523 68.079 68.868 -0.444 0.000 1.018 287 T HN 0.242 nan 8.240 nan 0.000 0.521 288 N N 0.765 119.323 118.700 -0.237 0.000 2.716 288 N HA -0.221 4.520 4.740 0.001 0.000 0.250 288 N C 0.435 175.868 175.510 -0.128 0.000 1.033 288 N CA 0.395 53.370 53.050 -0.124 0.000 0.727 288 N CB -0.818 37.622 38.487 -0.079 0.000 0.950 288 N HN 0.466 nan 8.380 nan 0.000 0.541 289 S N -0.274 115.350 115.700 -0.127 0.000 2.428 289 S HA 0.005 4.475 4.470 0.001 0.000 0.230 289 S C 1.889 176.487 174.600 -0.003 0.000 1.014 289 S CA 0.372 58.485 58.200 -0.145 0.000 0.957 289 S CB 0.221 63.425 63.200 0.007 0.000 0.784 289 S HN 0.353 nan 8.310 nan 0.000 0.499 290 L N 1.048 122.296 121.223 0.041 0.000 2.072 290 L HA -0.033 4.307 4.340 0.001 0.000 0.205 290 L C 2.822 179.807 176.870 0.192 0.000 1.079 290 L CA 1.166 56.119 54.840 0.188 0.000 0.752 290 L CB -0.703 41.426 42.059 0.116 0.000 0.906 290 L HN 0.321 nan 8.230 nan 0.000 0.436 291 A N -0.668 122.206 122.820 0.090 0.000 1.933 291 A HA -0.284 4.036 4.320 0.001 0.000 0.218 291 A C 2.192 179.777 177.584 0.001 0.000 1.175 291 A CA 1.419 53.484 52.037 0.046 0.000 0.628 291 A CB -0.876 18.149 19.000 0.041 0.000 0.814 291 A HN 0.481 nan 8.150 nan 0.000 0.444 292 Y N 1.239 121.463 120.300 -0.127 0.000 2.165 292 Y HA -0.211 4.340 4.550 0.001 0.000 0.286 292 Y C 2.600 178.476 175.900 -0.040 0.000 1.155 292 Y CA 2.414 60.413 58.100 -0.168 0.000 1.164 292 Y CB -0.500 37.606 38.460 -0.590 0.000 0.978 292 Y HN 0.312 nan 8.280 nan 0.000 0.513 293 T N 0.432 115.030 114.554 0.074 0.000 2.812 293 T HA -0.161 4.190 4.350 0.001 0.000 0.264 293 T C 1.862 176.401 174.700 -0.268 0.000 1.042 293 T CA 1.492 63.614 62.100 0.035 0.000 1.140 293 T CB -0.237 68.761 68.868 0.216 0.000 0.870 293 T HN 0.253 nan 8.240 nan 0.000 0.445 294 K N 1.341 121.521 120.400 -0.367 0.000 2.032 294 K HA -0.181 4.140 4.320 0.001 0.000 0.209 294 K C 2.379 178.803 176.600 -0.293 0.000 1.048 294 K CA 1.406 57.398 56.287 -0.491 0.000 0.927 294 K CB -0.263 32.033 32.500 -0.340 0.000 0.712 294 K HN 0.288 nan 8.250 nan 0.000 0.441 295 N N 0.033 118.601 118.700 -0.221 0.000 2.043 295 N HA -0.218 4.523 4.740 0.001 0.000 0.193 295 N C 1.957 177.337 175.510 -0.217 0.000 1.037 295 N CA 1.468 54.399 53.050 -0.198 0.000 0.851 295 N CB -0.239 38.131 38.487 -0.193 0.000 1.027 295 N HN 0.156 nan 8.380 nan 0.000 0.422 296 F N 1.880 121.582 119.950 -0.414 0.000 2.091 296 F HA -0.134 4.393 4.527 0.001 0.000 0.299 296 F C 2.367 177.969 175.800 -0.330 0.000 1.103 296 F CA 1.391 59.162 58.000 -0.382 0.000 1.228 296 F CB -0.271 38.466 39.000 -0.437 0.000 0.984 296 F HN 0.047 nan 8.300 nan 0.000 0.477 297 I N 0.078 120.552 120.570 -0.160 0.000 2.208 297 I HA -0.375 3.795 4.170 0.001 0.000 0.245 297 I C 1.943 177.937 176.117 -0.204 0.000 1.097 297 I CA 1.977 63.156 61.300 -0.202 0.000 1.363 297 I CB -0.767 37.077 38.000 -0.260 0.000 1.051 297 I HN 0.239 nan 8.210 nan 0.000 0.413 298 N N 0.259 118.837 118.700 -0.203 0.000 2.120 298 N HA -0.224 4.516 4.740 0.001 0.000 0.188 298 N C 1.875 177.281 175.510 -0.174 0.000 1.024 298 N CA 0.992 53.943 53.050 -0.164 0.000 0.852 298 N CB -0.075 38.325 38.487 -0.144 0.000 1.003 298 N HN 0.396 nan 8.380 nan 0.000 0.424 299 Q N 0.410 120.071 119.800 -0.232 0.000 2.124 299 Q HA -0.070 4.271 4.340 0.001 0.000 0.202 299 Q C 1.980 177.831 176.000 -0.249 0.000 0.977 299 Q CA 0.892 56.545 55.803 -0.250 0.000 0.850 299 Q CB 0.030 28.563 28.738 -0.342 0.000 0.901 299 Q HN 0.431 nan 8.270 nan 0.000 0.429 300 L N -0.605 120.447 121.223 -0.286 0.000 2.044 300 L HA -0.142 4.198 4.340 0.001 0.000 0.205 300 L C 2.274 179.057 176.870 -0.145 0.000 1.075 300 L CA 0.644 55.349 54.840 -0.225 0.000 0.747 300 L CB -0.430 41.501 42.059 -0.213 0.000 0.903 300 L HN 0.081 nan 8.230 nan 0.000 0.435 301 V N 0.134 119.970 119.914 -0.130 0.000 2.407 301 V HA -0.280 3.840 4.120 0.001 0.000 0.248 301 V C 2.282 178.338 176.094 -0.064 0.000 1.055 301 V CA 1.671 63.920 62.300 -0.085 0.000 1.049 301 V CB -0.688 31.089 31.823 -0.077 0.000 0.662 301 V HN 0.494 nan 8.190 nan 0.000 0.455 302 N N -0.199 118.452 118.700 -0.083 0.000 2.166 302 N HA -0.121 4.619 4.740 0.001 0.000 0.186 302 N C 1.865 177.346 175.510 -0.048 0.000 1.019 302 N CA 1.537 54.550 53.050 -0.063 0.000 0.856 302 N CB -0.163 38.278 38.487 -0.077 0.000 0.993 302 N HN 0.433 nan 8.380 nan 0.000 0.426 303 M N 0.337 119.898 119.600 -0.065 0.000 2.202 303 M HA -0.141 4.340 4.480 0.001 0.000 0.262 303 M C 1.937 178.238 176.300 0.001 0.000 1.063 303 M CA 1.245 56.520 55.300 -0.042 0.000 1.097 303 M CB -0.079 32.483 32.600 -0.064 0.000 1.382 303 M HN 0.134 nan 8.290 nan 0.000 0.413 304 I N -0.295 120.281 120.570 0.010 0.000 2.260 304 I HA -0.228 3.943 4.170 0.001 0.000 0.237 304 I C 2.114 178.272 176.117 0.068 0.000 1.075 304 I CA 1.133 62.482 61.300 0.083 0.000 1.376 304 I CB -0.409 37.644 38.000 0.089 0.000 1.107 304 I HN 0.167 nan 8.210 nan 0.000 0.420 305 K N 0.759 121.181 120.400 0.036 0.000 2.362 305 K HA -0.129 4.191 4.320 0.001 0.000 0.202 305 K C 0.243 176.849 176.600 0.011 0.000 1.045 305 K CA 0.804 57.105 56.287 0.023 0.000 0.936 305 K CB -0.156 32.347 32.500 0.005 0.000 0.747 305 K HN 0.351 nan 8.250 nan 0.000 0.467 306 N N 0.000 118.704 118.700 0.006 0.000 1.763 306 N HA 0.000 4.741 4.740 0.001 0.000 0.220 306 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 306 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 306 N HN 0.000 nan 8.380 nan 0.000 0.667