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 3nn2_1_D DATA FIRST_RESID 0 DATA SEQUENCE MADREKLLTE SGVYGTFATF QMDHDWWDLP GESRVISVAE VKGLVEQWSG DATA SEQUENCE KILVESYLLR GLSDHADLMF RVHARTLSDT QQFLSAFMGT RLGRHLTSGG DATA SEQUENCE LLHGVSKKPT YVAGFPESMK TELQVNGESG SRPYAIVIPI KKDAEWWALD DATA SEQUENCE QEARTALMQE HTQAALPYLK TVKRKLYHST GLDDVDFITY FETERLEDFH DATA SEQUENCE NLVRALQQVK EFRHNRRFGH PTLLGTMSPL DEILEKFAQ 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.293 176.300 -0.012 0.000 1.140 0 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 0 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 1 A N 0.219 123.033 122.820 -0.010 0.000 2.067 1 A HA -0.083 4.237 4.320 -0.001 0.000 0.219 1 A C 1.063 178.638 177.584 -0.015 0.000 1.158 1 A CA 2.005 54.035 52.037 -0.012 0.000 0.661 1 A CB -0.653 18.341 19.000 -0.009 0.000 0.801 1 A HN 0.815 nan 8.150 nan 0.000 0.452 2 D N -0.429 119.962 120.400 -0.015 0.000 2.117 2 D HA -0.161 4.479 4.640 -0.001 0.000 0.197 2 D C 2.089 178.375 176.300 -0.023 0.000 0.987 2 D CA 1.281 55.272 54.000 -0.015 0.000 0.829 2 D CB -0.232 40.560 40.800 -0.013 0.000 0.961 2 D HN 0.530 nan 8.370 nan 0.000 0.460 3 R N 0.970 121.454 120.500 -0.026 0.000 2.062 3 R HA -0.120 4.220 4.340 -0.001 0.000 0.231 3 R C 2.080 178.347 176.300 -0.054 0.000 1.136 3 R CA 1.235 57.312 56.100 -0.038 0.000 0.948 3 R CB 0.048 30.330 30.300 -0.030 0.000 0.845 3 R HN 0.086 nan 8.270 nan 0.000 0.430 4 E N 0.093 120.268 120.200 -0.040 0.000 2.110 4 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 4 E C 1.961 178.531 176.600 -0.051 0.000 0.988 4 E CA 1.339 57.714 56.400 -0.042 0.000 0.804 4 E CB 0.137 29.824 29.700 -0.023 0.000 0.745 4 E HN 0.270 nan 8.360 nan 0.000 0.458 5 K N 0.375 120.751 120.400 -0.040 0.000 2.009 5 K HA -0.151 4.168 4.320 -0.001 0.000 0.210 5 K C 2.143 178.713 176.600 -0.051 0.000 1.049 5 K CA 1.118 57.383 56.287 -0.036 0.000 0.929 5 K CB -0.180 32.308 32.500 -0.021 0.000 0.714 5 K HN 0.119 nan 8.250 nan 0.000 0.440 6 L N 0.881 122.068 121.223 -0.060 0.000 2.127 6 L HA -0.193 4.146 4.340 -0.001 0.000 0.211 6 L C 2.194 178.942 176.870 -0.203 0.000 1.089 6 L CA 0.973 55.767 54.840 -0.076 0.000 0.757 6 L CB -0.241 41.791 42.059 -0.044 0.000 0.899 6 L HN 0.227 nan 8.230 nan 0.000 0.434 7 L N -0.983 120.093 121.223 -0.246 0.000 2.395 7 L HA -0.082 4.257 4.340 -0.001 0.000 0.218 7 L C 2.221 178.987 176.870 -0.173 0.000 1.130 7 L CA 1.416 56.060 54.840 -0.327 0.000 0.826 7 L CB -0.374 41.554 42.059 -0.219 0.000 0.941 7 L HN 0.466 nan 8.230 nan 0.000 0.451 8 T N -5.864 108.627 114.554 -0.105 0.000 2.954 8 T HA 0.153 4.502 4.350 -0.001 0.000 0.252 8 T C 0.699 175.370 174.700 -0.048 0.000 0.983 8 T CA -0.416 61.647 62.100 -0.061 0.000 0.941 8 T CB 0.267 69.113 68.868 -0.037 0.000 1.141 8 T HN 0.073 nan 8.240 nan 0.000 0.500 9 E N 2.770 122.943 120.200 -0.045 0.000 2.373 9 E HA 0.427 4.777 4.350 -0.001 0.000 0.263 9 E C 0.126 176.704 176.600 -0.037 0.000 1.073 9 E CA -0.336 56.044 56.400 -0.034 0.000 0.894 9 E CB 0.993 30.678 29.700 -0.025 0.000 1.008 9 E HN 0.562 nan 8.360 nan 0.000 0.420 10 S N 0.369 116.045 115.700 -0.040 0.000 2.645 10 S HA 0.430 4.899 4.470 -0.001 0.000 0.266 10 S C 1.104 175.665 174.600 -0.065 0.000 1.258 10 S CA -0.188 57.978 58.200 -0.056 0.000 0.990 10 S CB 1.223 64.387 63.200 -0.061 0.000 0.967 10 S HN 0.872 nan 8.310 nan 0.000 0.556 11 G N -0.600 108.137 108.800 -0.105 0.000 2.166 11 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.260 11 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.260 11 G C -0.004 174.784 174.900 -0.186 0.000 0.986 11 G CA 0.216 45.227 45.100 -0.149 0.000 0.683 11 G HN 1.096 nan 8.290 nan 0.000 0.527 12 V N 0.486 120.328 119.914 -0.119 0.000 2.481 12 V HA 0.553 4.673 4.120 -0.001 0.000 0.286 12 V C 0.225 176.295 176.094 -0.041 0.000 1.042 12 V CA -0.957 61.333 62.300 -0.016 0.000 0.928 12 V CB 1.144 33.018 31.823 0.084 0.000 0.986 12 V HN 0.220 nan 8.190 nan 0.000 0.462 13 Y N 2.113 122.504 120.300 0.151 0.000 2.313 13 Y HA 0.589 5.139 4.550 -0.002 0.000 0.332 13 Y C 0.900 176.863 175.900 0.104 0.000 1.071 13 Y CA -0.119 58.066 58.100 0.143 0.000 1.169 13 Y CB 1.344 39.841 38.460 0.062 0.000 1.192 13 Y HN 0.702 nan 8.280 nan 0.000 0.487 14 G N 1.803 110.723 108.800 0.200 0.000 2.372 14 G HA2 0.536 4.495 3.960 -0.001 0.000 0.323 14 G HA3 0.536 4.495 3.960 -0.001 0.000 0.323 14 G C -0.924 173.790 174.900 -0.310 0.000 1.152 14 G CA -0.545 44.355 45.100 -0.333 0.000 0.906 14 G HN 0.488 nan 8.290 nan 0.000 0.460 15 T N 1.635 115.917 114.554 -0.452 0.000 2.824 15 T HA 0.505 4.854 4.350 -0.001 0.000 0.282 15 T C -1.163 173.208 174.700 -0.547 0.000 0.993 15 T CA -0.126 61.833 62.100 -0.236 0.000 0.967 15 T CB 0.979 69.870 68.868 0.039 0.000 0.960 15 T HN 0.269 nan 8.240 nan 0.000 0.441 16 F N 2.133 121.917 119.950 -0.277 0.000 2.375 16 F HA 0.662 5.188 4.527 -0.001 0.000 0.361 16 F C 0.369 176.049 175.800 -0.199 0.000 1.117 16 F CA -0.942 56.925 58.000 -0.222 0.000 1.037 16 F CB 1.275 40.124 39.000 -0.251 0.000 1.192 16 F HN 0.619 nan 8.300 nan 0.000 0.452 17 A N 2.538 125.348 122.820 -0.018 0.000 2.319 17 A HA 0.773 5.092 4.320 -0.001 0.000 0.310 17 A C -0.444 176.957 177.584 -0.305 0.000 1.152 17 A CA -0.525 51.418 52.037 -0.157 0.000 0.783 17 A CB 0.755 19.788 19.000 0.055 0.000 1.184 17 A HN 0.591 nan 8.150 nan 0.000 0.474 18 T N 2.221 116.452 114.554 -0.539 0.000 2.855 18 T HA 0.730 5.080 4.350 -0.001 0.000 0.281 18 T C -1.016 173.236 174.700 -0.746 0.000 1.007 18 T CA 0.121 61.972 62.100 -0.414 0.000 1.009 18 T CB 0.411 69.161 68.868 -0.196 0.000 0.983 18 T HN 0.375 nan 8.240 nan 0.000 0.455 19 F N 1.178 121.100 119.950 -0.045 0.000 2.588 19 F HA 0.540 5.066 4.527 -0.001 0.000 0.310 19 F C 0.065 175.842 175.800 -0.037 0.000 1.082 19 F CA -1.033 56.941 58.000 -0.042 0.000 0.929 19 F CB 2.265 41.237 39.000 -0.048 0.000 1.254 19 F HN 0.345 nan 8.300 nan 0.000 0.455 20 Q N 2.447 122.330 119.800 0.138 0.000 2.353 20 Q HA 0.594 4.933 4.340 -0.001 0.000 0.268 20 Q C -1.210 174.765 176.000 -0.041 0.000 1.045 20 Q CA -1.267 54.581 55.803 0.075 0.000 0.811 20 Q CB 2.280 31.081 28.738 0.104 0.000 1.305 20 Q HN 0.732 nan 8.270 nan 0.000 0.447 21 M N 4.056 123.556 119.600 -0.167 0.000 2.200 21 M HA 0.144 4.623 4.480 -0.001 0.000 0.355 21 M C -0.880 175.328 176.300 -0.154 0.000 1.283 21 M CA -0.172 54.881 55.300 -0.412 0.000 1.124 21 M CB 0.473 32.511 32.600 -0.937 0.000 1.625 21 M HN 0.631 nan 8.290 nan 0.000 0.463 22 D N 2.440 122.786 120.400 -0.090 0.000 2.371 22 D HA 0.043 4.683 4.640 -0.001 0.000 0.242 22 D C 0.383 176.779 176.300 0.161 0.000 1.218 22 D CA 0.320 54.377 54.000 0.095 0.000 0.945 22 D CB 0.300 41.194 40.800 0.156 0.000 1.137 22 D HN 0.728 nan 8.370 nan 0.000 0.464 23 H N -0.812 118.414 119.070 0.259 0.000 2.326 23 H HA -0.071 4.484 4.556 -0.001 0.000 0.301 23 H C 1.402 176.925 175.328 0.325 0.000 1.081 23 H CA 1.900 58.158 56.048 0.350 0.000 1.334 23 H CB -0.113 29.800 29.762 0.251 0.000 1.385 23 H HN 0.608 nan 8.280 nan 0.000 0.504 24 D N 0.642 121.262 120.400 0.368 0.000 2.384 24 D HA -0.220 4.419 4.640 -0.001 0.000 0.222 24 D C 1.876 178.273 176.300 0.161 0.000 0.976 24 D CA 0.382 54.538 54.000 0.260 0.000 0.915 24 D CB -0.668 40.272 40.800 0.234 0.000 0.896 24 D HN 0.596 nan 8.370 nan 0.000 0.523 25 W N 1.140 122.367 121.300 -0.120 0.000 2.333 25 W HA -0.190 4.469 4.660 -0.001 0.000 0.316 25 W C 1.081 177.364 176.519 -0.393 0.000 1.215 25 W CA 0.811 57.834 57.345 -0.537 0.000 1.278 25 W CB -0.561 28.452 29.460 -0.744 0.000 1.154 25 W HN 0.041 nan 8.180 nan 0.000 0.486 26 W N 1.285 122.578 121.300 -0.012 0.000 2.961 26 W HA -0.071 4.589 4.660 -0.001 0.000 0.240 26 W C 1.429 177.884 176.519 -0.106 0.000 1.305 26 W CA 0.644 57.926 57.345 -0.105 0.000 1.465 26 W CB -0.699 28.799 29.460 0.064 0.000 1.135 26 W HN 0.022 nan 8.180 nan 0.000 0.688 27 D N 0.402 120.852 120.400 0.083 0.000 2.277 27 D HA 0.012 4.651 4.640 -0.001 0.000 0.208 27 D C 0.993 177.248 176.300 -0.075 0.000 0.962 27 D CA 0.635 54.654 54.000 0.031 0.000 0.865 27 D CB 0.171 41.007 40.800 0.061 0.000 0.939 27 D HN 0.059 nan 8.370 nan 0.000 0.510 28 L N 2.103 123.191 121.223 -0.224 0.000 2.426 28 L HA 0.173 4.512 4.340 -0.001 0.000 0.271 28 L C -2.012 174.704 176.870 -0.258 0.000 1.169 28 L CA -1.699 52.965 54.840 -0.293 0.000 0.836 28 L CB -0.133 41.605 42.059 -0.535 0.000 1.112 28 L HN -0.268 nan 8.230 nan 0.000 0.465 29 P HA -0.049 nan 4.420 nan 0.000 0.265 29 P C 0.766 177.969 177.300 -0.161 0.000 1.187 29 P CA 0.180 63.203 63.100 -0.128 0.000 0.766 29 P CB 0.661 32.307 31.700 -0.091 0.000 0.820 30 G N 2.431 111.171 108.800 -0.100 0.000 2.586 30 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.218 30 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.218 30 G C 1.348 176.195 174.900 -0.089 0.000 1.216 30 G CA 0.982 46.032 45.100 -0.083 0.000 0.786 30 G HN 0.544 nan 8.290 nan 0.000 0.583 31 E N 1.197 121.362 120.200 -0.059 0.000 2.265 31 E HA -0.114 4.235 4.350 -0.001 0.000 0.196 31 E C 2.551 179.115 176.600 -0.059 0.000 0.996 31 E CA 1.446 57.822 56.400 -0.041 0.000 0.832 31 E CB -0.402 29.284 29.700 -0.024 0.000 0.756 31 E HN 0.477 nan 8.360 nan 0.000 0.491 32 S N -0.779 114.859 115.700 -0.103 0.000 2.481 32 S HA -0.014 4.456 4.470 -0.001 0.000 0.231 32 S C 1.800 176.301 174.600 -0.165 0.000 0.996 32 S CA 0.322 58.451 58.200 -0.119 0.000 0.942 32 S CB -0.086 63.032 63.200 -0.137 0.000 0.768 32 S HN 0.261 nan 8.310 nan 0.000 0.520 33 R N 0.280 120.642 120.500 -0.230 0.000 2.128 33 R HA 0.220 4.560 4.340 -0.001 0.000 0.211 33 R C 2.472 178.798 176.300 0.043 0.000 1.067 33 R CA 0.888 56.834 56.100 -0.256 0.000 1.010 33 R CB -0.775 29.159 30.300 -0.610 0.000 0.922 33 R HN 0.368 nan 8.270 nan 0.000 0.457 34 V N 1.527 121.460 119.914 0.032 0.000 2.469 34 V HA -0.216 3.903 4.120 -0.001 0.000 0.251 34 V C 1.827 177.965 176.094 0.072 0.000 1.064 34 V CA 1.745 64.090 62.300 0.075 0.000 1.066 34 V CB -0.213 31.640 31.823 0.051 0.000 0.667 34 V HN 0.254 nan 8.190 nan 0.000 0.461 35 I N -0.139 120.457 120.570 0.043 0.000 2.353 35 I HA -0.128 4.042 4.170 -0.001 0.000 0.248 35 I C 2.525 178.682 176.117 0.067 0.000 1.119 35 I CA 1.624 62.950 61.300 0.043 0.000 1.417 35 I CB -0.217 37.794 38.000 0.017 0.000 1.078 35 I HN 0.275 nan 8.210 nan 0.000 0.421 36 S N -0.102 115.653 115.700 0.092 0.000 2.428 36 S HA -0.075 4.394 4.470 -0.001 0.000 0.230 36 S C 2.025 176.711 174.600 0.144 0.000 1.014 36 S CA 0.660 58.938 58.200 0.130 0.000 0.957 36 S CB 0.005 63.330 63.200 0.207 0.000 0.784 36 S HN 0.205 nan 8.310 nan 0.000 0.499 37 V N 1.946 121.964 119.914 0.174 0.000 2.515 37 V HA -0.149 3.971 4.120 -0.001 0.000 0.250 37 V C 2.579 178.750 176.094 0.129 0.000 1.058 37 V CA 1.509 63.906 62.300 0.161 0.000 1.064 37 V CB -1.047 30.888 31.823 0.188 0.000 0.675 37 V HN 0.531 nan 8.190 nan 0.000 0.461 38 A N -0.291 122.593 122.820 0.106 0.000 1.902 38 A HA -0.285 4.035 4.320 -0.001 0.000 0.217 38 A C 2.245 179.885 177.584 0.092 0.000 1.181 38 A CA 1.996 54.087 52.037 0.089 0.000 0.623 38 A CB -0.515 18.527 19.000 0.069 0.000 0.818 38 A HN 0.622 nan 8.150 nan 0.000 0.443 39 E N -0.184 120.069 120.200 0.087 0.000 2.070 39 E HA -0.186 4.163 4.350 -0.001 0.000 0.197 39 E C 1.841 178.513 176.600 0.119 0.000 1.004 39 E CA 1.835 58.286 56.400 0.086 0.000 0.805 39 E CB -0.175 29.562 29.700 0.062 0.000 0.744 39 E HN 0.348 nan 8.360 nan 0.000 0.451 40 V N 1.391 121.391 119.914 0.142 0.000 2.358 40 V HA -0.222 3.898 4.120 -0.001 0.000 0.246 40 V C 2.522 178.745 176.094 0.215 0.000 1.047 40 V CA 1.630 64.064 62.300 0.224 0.000 1.035 40 V CB -0.581 31.413 31.823 0.285 0.000 0.658 40 V HN 0.222 nan 8.190 nan 0.000 0.452 41 K N 0.697 121.197 120.400 0.166 0.000 2.020 41 K HA -0.206 4.113 4.320 -0.001 0.000 0.212 41 K C 2.194 178.867 176.600 0.122 0.000 1.050 41 K CA 2.031 58.398 56.287 0.135 0.000 0.929 41 K CB -0.942 31.621 32.500 0.106 0.000 0.714 41 K HN 0.532 nan 8.250 nan 0.000 0.443 42 G N 1.215 110.084 108.800 0.115 0.000 2.408 42 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 42 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 42 G C 1.582 176.564 174.900 0.137 0.000 1.150 42 G CA 0.637 45.798 45.100 0.101 0.000 0.776 42 G HN 0.309 nan 8.290 nan 0.000 0.542 43 L N 0.875 122.213 121.223 0.192 0.000 2.046 43 L HA -0.023 4.317 4.340 -0.001 0.000 0.208 43 L C 2.854 179.952 176.870 0.380 0.000 1.077 43 L CA 1.468 56.488 54.840 0.300 0.000 0.747 43 L CB -0.386 41.870 42.059 0.327 0.000 0.896 43 L HN 0.069 nan 8.230 nan 0.000 0.432 44 V N -0.400 119.690 119.914 0.293 0.000 2.407 44 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 44 V C 2.495 178.641 176.094 0.086 0.000 1.055 44 V CA 1.949 64.348 62.300 0.165 0.000 1.049 44 V CB -0.669 31.191 31.823 0.062 0.000 0.662 44 V HN 0.496 nan 8.190 nan 0.000 0.455 45 E N -0.138 120.115 120.200 0.088 0.000 2.110 45 E HA -0.301 4.048 4.350 -0.001 0.000 0.193 45 E C 2.324 178.945 176.600 0.036 0.000 0.988 45 E CA 1.542 57.970 56.400 0.046 0.000 0.804 45 E CB -0.141 29.584 29.700 0.041 0.000 0.745 45 E HN 0.724 nan 8.360 nan 0.000 0.458 46 Q N -0.155 119.681 119.800 0.059 0.000 2.084 46 Q HA -0.191 4.148 4.340 -0.001 0.000 0.202 46 Q C 1.481 177.425 176.000 -0.093 0.000 0.978 46 Q CA 1.450 57.236 55.803 -0.028 0.000 0.844 46 Q CB -0.227 28.484 28.738 -0.044 0.000 0.898 46 Q HN 0.374 nan 8.270 nan 0.000 0.426 47 W N 2.243 123.515 121.300 -0.047 0.000 2.937 47 W HA 0.049 4.708 4.660 -0.001 0.000 0.245 47 W C 0.905 177.331 176.519 -0.154 0.000 1.306 47 W CA 0.502 57.783 57.345 -0.107 0.000 1.470 47 W CB 0.164 29.511 29.460 -0.188 0.000 1.132 47 W HN 0.120 nan 8.180 nan 0.000 0.675 48 S N 0.044 115.765 115.700 0.036 0.000 2.563 48 S HA 0.432 4.901 4.470 -0.001 0.000 0.284 48 S C 1.237 175.829 174.600 -0.013 0.000 1.331 48 S CA 0.494 58.685 58.200 -0.014 0.000 1.047 48 S CB 0.879 64.065 63.200 -0.024 0.000 0.859 48 S HN 0.655 nan 8.310 nan 0.000 0.514 49 G N 2.980 111.772 108.800 -0.014 0.000 5.347 49 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.299 49 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.299 49 G C 0.887 175.795 174.900 0.012 0.000 1.492 49 G CA 0.573 45.668 45.100 -0.009 0.000 0.991 49 G HN 0.889 nan 8.290 nan 0.000 0.749 50 K N 1.219 121.636 120.400 0.029 0.000 2.049 50 K HA -0.092 4.228 4.320 -0.001 0.000 0.219 50 K C 1.581 178.239 176.600 0.098 0.000 1.056 50 K CA 2.240 58.577 56.287 0.084 0.000 0.946 50 K CB -0.308 32.276 32.500 0.140 0.000 0.723 50 K HN 0.905 nan 8.250 nan 0.000 0.453 51 I N -2.494 118.125 120.570 0.082 0.000 3.002 51 I HA 0.408 4.577 4.170 -0.001 0.000 0.310 51 I C -1.354 174.714 176.117 -0.083 0.000 1.087 51 I CA -1.427 59.862 61.300 -0.018 0.000 1.017 51 I CB 1.765 39.691 38.000 -0.124 0.000 1.226 51 I HN -0.158 nan 8.210 nan 0.000 0.443 52 L N 4.512 125.687 121.223 -0.080 0.000 2.287 52 L HA 0.618 4.957 4.340 -0.001 0.000 0.287 52 L C -1.033 175.738 176.870 -0.164 0.000 1.022 52 L CA -0.346 54.444 54.840 -0.084 0.000 0.814 52 L CB 1.529 43.591 42.059 0.006 0.000 1.217 52 L HN 0.503 nan 8.230 nan 0.000 0.420 53 V N 4.992 124.758 119.914 -0.246 0.000 2.378 53 V HA 0.506 4.625 4.120 -0.001 0.000 0.288 53 V C -0.230 175.779 176.094 -0.142 0.000 1.016 53 V CA -0.653 61.453 62.300 -0.323 0.000 0.840 53 V CB 1.374 32.813 31.823 -0.639 0.000 0.994 53 V HN 0.759 nan 8.190 nan 0.000 0.431 54 E N 2.232 122.416 120.200 -0.028 0.000 2.207 54 E HA 0.688 5.037 4.350 -0.001 0.000 0.270 54 E C -0.889 175.770 176.600 0.099 0.000 0.927 54 E CA -0.526 55.870 56.400 -0.006 0.000 0.799 54 E CB 2.192 31.893 29.700 0.001 0.000 1.172 54 E HN 0.638 nan 8.360 nan 0.000 0.404 55 S N 1.304 116.955 115.700 -0.081 0.000 2.532 55 S HA 0.578 5.048 4.470 -0.001 0.000 0.301 55 S C -1.413 173.016 174.600 -0.285 0.000 1.083 55 S CA -0.684 57.557 58.200 0.067 0.000 1.025 55 S CB 0.578 63.879 63.200 0.167 0.000 1.056 55 S HN 0.327 nan 8.310 nan 0.000 0.494 56 Y N 0.841 121.205 120.300 0.105 0.000 2.421 56 Y HA 0.482 5.031 4.550 -0.001 0.000 0.339 56 Y C -0.589 175.346 175.900 0.058 0.000 0.996 56 Y CA -0.989 57.165 58.100 0.090 0.000 1.046 56 Y CB 1.073 39.608 38.460 0.125 0.000 1.226 56 Y HN 0.492 nan 8.280 nan 0.000 0.445 57 L N 3.935 125.263 121.223 0.176 0.000 2.342 57 L HA 0.282 4.622 4.340 -0.001 0.000 0.285 57 L C -0.236 176.714 176.870 0.134 0.000 1.095 57 L CA 0.245 55.158 54.840 0.121 0.000 0.843 57 L CB 0.246 42.344 42.059 0.065 0.000 1.201 57 L HN 0.785 nan 8.230 nan 0.000 0.445 58 L N 3.560 124.859 121.223 0.127 0.000 2.477 58 L HA 0.266 4.606 4.340 -0.001 0.000 0.220 58 L C 1.163 178.085 176.870 0.087 0.000 1.106 58 L CA 0.413 55.316 54.840 0.105 0.000 0.851 58 L CB -0.585 41.529 42.059 0.092 0.000 0.994 58 L HN 0.566 nan 8.230 nan 0.000 0.462 59 R N 0.238 120.792 120.500 0.090 0.000 2.480 59 R HA 0.241 4.580 4.340 -0.001 0.000 0.303 59 R C 1.170 177.499 176.300 0.049 0.000 0.985 59 R CA 1.066 57.211 56.100 0.075 0.000 1.051 59 R CB -0.152 30.190 30.300 0.071 0.000 0.935 59 R HN 0.378 nan 8.270 nan 0.000 0.410 60 G N 3.269 112.092 108.800 0.037 0.000 2.179 60 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.260 60 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.260 60 G C 0.403 175.324 174.900 0.036 0.000 0.977 60 G CA 0.361 45.477 45.100 0.027 0.000 0.641 60 G HN 0.584 nan 8.290 nan 0.000 0.533 61 L N -0.318 120.934 121.223 0.049 0.000 2.730 61 L HA 0.340 4.680 4.340 -0.001 0.000 0.236 61 L C 0.774 177.667 176.870 0.038 0.000 1.061 61 L CA 0.692 55.564 54.840 0.053 0.000 0.898 61 L CB 0.647 42.760 42.059 0.089 0.000 1.270 61 L HN 0.168 nan 8.230 nan 0.000 0.500 62 S N 0.792 116.516 115.700 0.040 0.000 2.473 62 S HA 0.206 4.675 4.470 -0.001 0.000 0.307 62 S C -0.870 173.747 174.600 0.029 0.000 1.094 62 S CA -0.869 57.351 58.200 0.033 0.000 1.070 62 S CB 1.467 64.690 63.200 0.037 0.000 1.019 62 S HN 0.234 nan 8.310 nan 0.000 0.480 63 D N 1.371 121.786 120.400 0.025 0.000 2.423 63 D HA -0.040 4.599 4.640 -0.001 0.000 0.238 63 D C -0.286 176.048 176.300 0.056 0.000 1.142 63 D CA 0.171 54.162 54.000 -0.015 0.000 0.884 63 D CB 0.046 40.864 40.800 0.030 0.000 1.199 63 D HN 0.815 nan 8.370 nan 0.000 0.438 64 H N -0.832 118.267 119.070 0.048 0.000 2.731 64 H HA -0.089 4.466 4.556 -0.001 0.000 0.305 64 H C -0.353 175.002 175.328 0.046 0.000 1.132 64 H CA 1.030 57.109 56.048 0.052 0.000 1.148 64 H CB -1.441 28.346 29.762 0.042 0.000 1.379 64 H HN 0.704 nan 8.280 nan 0.000 0.398 65 A N -0.448 122.441 122.820 0.115 0.000 2.488 65 A HA 0.499 4.818 4.320 -0.001 0.000 0.298 65 A C 0.042 177.694 177.584 0.113 0.000 1.044 65 A CA -0.536 51.561 52.037 0.101 0.000 0.693 65 A CB 1.550 20.592 19.000 0.070 0.000 1.272 65 A HN 0.134 nan 8.150 nan 0.000 0.402 66 D N 0.244 120.731 120.400 0.144 0.000 2.525 66 D HA 0.195 4.835 4.640 -0.001 0.000 0.248 66 D C -0.138 176.263 176.300 0.169 0.000 1.000 66 D CA 0.904 55.022 54.000 0.197 0.000 0.923 66 D CB 0.612 41.618 40.800 0.344 0.000 1.101 66 D HN 0.397 nan 8.370 nan 0.000 0.493 67 L N 0.545 121.851 121.223 0.139 0.000 2.401 67 L HA 0.527 4.867 4.340 -0.001 0.000 0.266 67 L C -1.483 175.420 176.870 0.054 0.000 0.991 67 L CA -0.500 54.385 54.840 0.076 0.000 0.818 67 L CB 2.478 44.530 42.059 -0.011 0.000 1.321 67 L HN -0.190 nan 8.230 nan 0.000 0.413 68 M N 3.698 123.335 119.600 0.061 0.000 2.395 68 M HA 0.562 5.041 4.480 -0.001 0.000 0.307 68 M C -1.766 174.630 176.300 0.159 0.000 1.091 68 M CA -0.438 54.907 55.300 0.076 0.000 0.919 68 M CB 1.597 34.249 32.600 0.088 0.000 1.662 68 M HN 0.528 nan 8.290 nan 0.000 0.440 69 F N 3.091 123.155 119.950 0.190 0.000 2.420 69 F HA 0.527 5.053 4.527 -0.001 0.000 0.342 69 F C 0.226 176.013 175.800 -0.023 0.000 1.113 69 F CA -0.656 57.417 58.000 0.123 0.000 1.059 69 F CB 1.150 40.190 39.000 0.065 0.000 1.128 69 F HN 0.509 nan 8.300 nan 0.000 0.475 70 R N 2.891 123.503 120.500 0.188 0.000 2.229 70 R HA 0.673 5.013 4.340 -0.001 0.000 0.332 70 R C -1.816 174.285 176.300 -0.332 0.000 0.989 70 R CA -0.347 55.529 56.100 -0.373 0.000 0.842 70 R CB 0.868 30.933 30.300 -0.391 0.000 1.119 70 R HN 0.515 nan 8.270 nan 0.000 0.456 71 V N 4.688 124.305 119.914 -0.495 0.000 2.448 71 V HA 0.318 4.437 4.120 -0.001 0.000 0.295 71 V C -0.756 175.053 176.094 -0.475 0.000 1.025 71 V CA -0.872 61.206 62.300 -0.369 0.000 0.859 71 V CB 1.510 33.190 31.823 -0.238 0.000 0.988 71 V HN 0.821 nan 8.190 nan 0.000 0.431 72 H N 2.427 121.414 119.070 -0.138 0.000 2.466 72 H HA 0.864 5.419 4.556 -0.001 0.000 0.338 72 H C 0.035 175.350 175.328 -0.021 0.000 1.091 72 H CA 0.101 56.123 56.048 -0.043 0.000 1.207 72 H CB 1.845 31.596 29.762 -0.018 0.000 1.466 72 H HN 0.977 nan 8.280 nan 0.000 0.493 73 A N 2.123 125.035 122.820 0.153 0.000 2.589 73 A HA 0.369 4.688 4.320 -0.001 0.000 0.296 73 A C 0.377 178.082 177.584 0.202 0.000 1.062 73 A CA -0.924 51.185 52.037 0.120 0.000 0.686 73 A CB 1.463 20.492 19.000 0.049 0.000 1.282 73 A HN 0.705 nan 8.150 nan 0.000 0.404 74 R N 0.252 120.849 120.500 0.163 0.000 2.153 74 R HA 0.061 4.400 4.340 -0.001 0.000 0.218 74 R C -0.253 176.189 176.300 0.236 0.000 1.072 74 R CA 1.291 57.507 56.100 0.192 0.000 0.990 74 R CB -0.117 30.252 30.300 0.116 0.000 0.889 74 R HN 0.727 nan 8.270 nan 0.000 0.452 75 T N 0.942 115.568 114.554 0.120 0.000 2.879 75 T HA 0.200 4.549 4.350 -0.001 0.000 0.290 75 T C 0.710 175.331 174.700 -0.131 0.000 0.993 75 T CA -0.630 61.466 62.100 -0.007 0.000 0.975 75 T CB 2.242 71.114 68.868 0.008 0.000 0.981 75 T HN -0.173 nan 8.240 nan 0.000 0.439 76 L N 2.661 123.644 121.223 -0.399 0.000 2.191 76 L HA -0.013 4.326 4.340 -0.001 0.000 0.212 76 L C 2.584 179.314 176.870 -0.233 0.000 1.103 76 L CA 1.565 56.161 54.840 -0.406 0.000 0.769 76 L CB -0.851 40.806 42.059 -0.670 0.000 0.908 76 L HN 0.781 nan 8.230 nan 0.000 0.438 77 S N -0.645 114.952 115.700 -0.172 0.000 2.380 77 S HA -0.234 4.235 4.470 -0.001 0.000 0.229 77 S C 1.666 176.247 174.600 -0.032 0.000 1.043 77 S CA 1.803 59.952 58.200 -0.084 0.000 1.038 77 S CB -0.233 62.942 63.200 -0.041 0.000 0.872 77 S HN 0.549 nan 8.310 nan 0.000 0.456 78 D N 0.246 120.645 120.400 -0.001 0.000 2.117 78 D HA -0.037 4.602 4.640 -0.001 0.000 0.198 78 D C 2.096 178.287 176.300 -0.183 0.000 0.982 78 D CA 1.404 55.433 54.000 0.048 0.000 0.828 78 D CB -0.935 39.972 40.800 0.178 0.000 0.967 78 D HN 0.398 nan 8.370 nan 0.000 0.464 79 T N 0.991 115.462 114.554 -0.140 0.000 2.746 79 T HA -0.210 4.140 4.350 -0.001 0.000 0.267 79 T C 1.896 176.533 174.700 -0.106 0.000 1.039 79 T CA 1.373 63.394 62.100 -0.132 0.000 1.142 79 T CB -0.211 68.614 68.868 -0.072 0.000 0.866 79 T HN 0.235 nan 8.240 nan 0.000 0.444 80 Q N 0.410 120.149 119.800 -0.101 0.000 2.045 80 Q HA -0.214 4.126 4.340 -0.001 0.000 0.206 80 Q C 2.443 178.392 176.000 -0.086 0.000 0.991 80 Q CA 1.463 57.225 55.803 -0.069 0.000 0.851 80 Q CB -0.053 28.646 28.738 -0.065 0.000 0.911 80 Q HN 0.419 nan 8.270 nan 0.000 0.418 81 Q N -0.454 119.280 119.800 -0.109 0.000 2.079 81 Q HA -0.160 4.180 4.340 -0.001 0.000 0.200 81 Q C 1.947 177.818 176.000 -0.215 0.000 0.974 81 Q CA 1.302 57.073 55.803 -0.054 0.000 0.840 81 Q CB -0.456 28.384 28.738 0.171 0.000 0.898 81 Q HN 0.455 nan 8.270 nan 0.000 0.430 82 F N 1.422 120.844 119.950 -0.881 0.000 2.102 82 F HA -0.183 4.343 4.527 -0.001 0.000 0.298 82 F C 2.013 177.594 175.800 -0.365 0.000 1.105 82 F CA 1.179 58.566 58.000 -1.021 0.000 1.239 82 F CB -0.408 37.770 39.000 -1.370 0.000 0.991 82 F HN -0.044 nan 8.300 nan 0.000 0.474 83 L N -0.615 120.360 121.223 -0.414 0.000 2.046 83 L HA -0.232 4.108 4.340 -0.001 0.000 0.208 83 L C 2.805 179.601 176.870 -0.124 0.000 1.077 83 L CA 1.616 56.295 54.840 -0.267 0.000 0.747 83 L CB -1.039 41.037 42.059 0.030 0.000 0.896 83 L HN 0.283 nan 8.230 nan 0.000 0.432 84 S N -0.370 115.273 115.700 -0.095 0.000 2.368 84 S HA -0.176 4.293 4.470 -0.001 0.000 0.225 84 S C 2.123 176.682 174.600 -0.068 0.000 1.030 84 S CA 1.256 59.427 58.200 -0.048 0.000 0.999 84 S CB -0.082 63.106 63.200 -0.019 0.000 0.844 84 S HN 0.440 nan 8.310 nan 0.000 0.459 85 A N 0.565 123.343 122.820 -0.070 0.000 1.933 85 A HA -0.008 4.311 4.320 -0.001 0.000 0.218 85 A C 1.967 179.492 177.584 -0.099 0.000 1.175 85 A CA 1.616 53.638 52.037 -0.026 0.000 0.628 85 A CB -1.048 18.026 19.000 0.123 0.000 0.814 85 A HN 0.687 nan 8.150 nan 0.000 0.444 86 F N 0.348 120.057 119.950 -0.402 0.000 2.102 86 F HA -0.157 4.369 4.527 -0.001 0.000 0.298 86 F C 2.185 177.803 175.800 -0.303 0.000 1.105 86 F CA 2.069 59.814 58.000 -0.426 0.000 1.239 86 F CB -0.314 38.267 39.000 -0.700 0.000 0.991 86 F HN 0.152 nan 8.300 nan 0.000 0.474 87 M N -0.249 119.131 119.600 -0.367 0.000 2.374 87 M HA -0.050 4.429 4.480 -0.001 0.000 0.264 87 M C 2.168 178.275 176.300 -0.323 0.000 1.067 87 M CA 1.305 56.368 55.300 -0.394 0.000 1.103 87 M CB -0.794 31.744 32.600 -0.103 0.000 1.402 87 M HN 0.346 nan 8.290 nan 0.000 0.444 88 G N 0.023 108.681 108.800 -0.236 0.000 2.777 88 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.211 88 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.211 88 G C 0.727 175.530 174.900 -0.162 0.000 1.149 88 G CA 0.299 45.304 45.100 -0.159 0.000 0.785 88 G HN 0.483 nan 8.290 nan 0.000 0.536 89 T N -2.130 112.285 114.554 -0.231 0.000 2.855 89 T HA 0.157 4.507 4.350 -0.001 0.000 0.314 89 T C 1.389 175.996 174.700 -0.155 0.000 1.077 89 T CA -0.253 61.742 62.100 -0.175 0.000 1.095 89 T CB 1.692 70.435 68.868 -0.208 0.000 0.987 89 T HN 0.189 nan 8.240 nan 0.000 0.546 90 R N 0.319 120.792 120.500 -0.045 0.000 2.096 90 R HA -0.016 4.323 4.340 -0.001 0.000 0.235 90 R C 2.334 178.707 176.300 0.121 0.000 1.127 90 R CA 1.264 57.399 56.100 0.059 0.000 0.968 90 R CB -0.506 29.860 30.300 0.109 0.000 0.861 90 R HN 0.783 nan 8.270 nan 0.000 0.440 91 L N -0.382 120.820 121.223 -0.034 0.000 2.056 91 L HA -0.015 4.324 4.340 -0.001 0.000 0.207 91 L C 2.217 178.776 176.870 -0.519 0.000 1.078 91 L CA 1.915 56.566 54.840 -0.315 0.000 0.749 91 L CB -0.590 41.264 42.059 -0.341 0.000 0.901 91 L HN 0.361 nan 8.230 nan 0.000 0.433 92 G N -0.721 107.696 108.800 -0.638 0.000 2.432 92 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.219 92 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.219 92 G C 1.608 176.229 174.900 -0.465 0.000 1.135 92 G CA 0.693 45.291 45.100 -0.837 0.000 0.767 92 G HN 0.361 nan 8.290 nan 0.000 0.550 93 R N -0.683 119.634 120.500 -0.305 0.000 2.120 93 R HA -0.034 4.305 4.340 -0.001 0.000 0.234 93 R C 1.889 177.994 176.300 -0.325 0.000 1.123 93 R CA 1.197 57.137 56.100 -0.267 0.000 0.975 93 R CB -0.300 29.854 30.300 -0.244 0.000 0.866 93 R HN 0.469 nan 8.270 nan 0.000 0.446 94 H N -0.563 118.389 119.070 -0.197 0.000 2.539 94 H HA 0.185 4.740 4.556 -0.001 0.000 0.267 94 H C -0.118 175.047 175.328 -0.271 0.000 0.982 94 H CA 0.019 55.962 56.048 -0.175 0.000 1.146 94 H CB 0.186 29.896 29.762 -0.086 0.000 1.382 94 H HN -0.024 nan 8.280 nan 0.000 0.577 95 L N 0.727 121.817 121.223 -0.222 0.000 2.334 95 L HA 0.287 4.626 4.340 -0.001 0.000 0.277 95 L C 0.168 177.036 176.870 -0.003 0.000 1.075 95 L CA -0.442 54.308 54.840 -0.150 0.000 0.804 95 L CB 1.548 43.493 42.059 -0.188 0.000 1.174 95 L HN 0.039 nan 8.230 nan 0.000 0.438 96 T N 0.750 115.336 114.554 0.053 0.000 2.824 96 T HA 0.280 4.629 4.350 -0.001 0.000 0.280 96 T C -0.048 174.709 174.700 0.095 0.000 0.995 96 T CA -0.592 61.550 62.100 0.069 0.000 1.009 96 T CB 1.457 70.351 68.868 0.044 0.000 0.955 96 T HN 0.539 nan 8.240 nan 0.000 0.452 97 S N 1.573 117.295 115.700 0.036 0.000 2.528 97 S HA 0.392 4.861 4.470 -0.001 0.000 0.277 97 S C 1.347 175.866 174.600 -0.135 0.000 1.297 97 S CA -0.767 57.353 58.200 -0.134 0.000 1.052 97 S CB 1.007 64.131 63.200 -0.128 0.000 0.917 97 S HN 0.939 nan 8.310 nan 0.000 0.492 98 G N 1.092 109.772 108.800 -0.201 0.000 3.324 98 G HA2 0.558 4.517 3.960 -0.001 0.000 0.251 98 G HA3 0.558 4.517 3.960 -0.001 0.000 0.251 98 G C 0.377 175.196 174.900 -0.136 0.000 1.072 98 G CA -0.019 45.010 45.100 -0.119 0.000 0.787 98 G HN 1.094 nan 8.290 nan 0.000 0.537 99 G N -0.608 108.074 108.800 -0.197 0.000 2.368 99 G HA2 0.456 4.416 3.960 -0.001 0.000 0.301 99 G HA3 0.456 4.416 3.960 -0.001 0.000 0.301 99 G C -2.377 172.395 174.900 -0.214 0.000 1.640 99 G CA -0.739 44.261 45.100 -0.167 0.000 0.941 99 G HN 0.727 nan 8.290 nan 0.000 0.695 100 L N 1.416 122.531 121.223 -0.179 0.000 2.596 100 L HA 0.801 5.140 4.340 -0.001 0.000 0.265 100 L C -1.224 175.467 176.870 -0.299 0.000 0.962 100 L CA -0.485 54.221 54.840 -0.225 0.000 0.891 100 L CB 1.406 43.364 42.059 -0.168 0.000 1.248 100 L HN 0.604 nan 8.230 nan 0.000 0.410 101 L N 4.548 125.557 121.223 -0.357 0.000 2.401 101 L HA 0.665 5.005 4.340 -0.001 0.000 0.266 101 L C -0.992 175.616 176.870 -0.438 0.000 0.991 101 L CA -0.829 53.809 54.840 -0.337 0.000 0.818 101 L CB 2.278 44.244 42.059 -0.156 0.000 1.321 101 L HN 0.531 nan 8.230 nan 0.000 0.413 102 H N 1.053 120.160 119.070 0.061 0.000 2.690 102 H HA 0.788 5.343 4.556 -0.001 0.000 0.368 102 H C -0.449 174.959 175.328 0.133 0.000 1.150 102 H CA -0.772 55.328 56.048 0.086 0.000 1.174 102 H CB 2.548 32.356 29.762 0.078 0.000 1.684 102 H HN 0.763 nan 8.280 nan 0.000 0.538 103 G N 0.227 109.214 108.800 0.312 0.000 2.677 103 G HA2 0.414 4.374 3.960 -0.001 0.000 0.291 103 G HA3 0.414 4.374 3.960 -0.001 0.000 0.291 103 G C -1.571 173.562 174.900 0.388 0.000 1.435 103 G CA -0.472 44.838 45.100 0.350 0.000 0.826 103 G HN 0.469 nan 8.290 nan 0.000 0.491 104 V N 0.664 120.733 119.914 0.259 0.000 2.547 104 V HA 0.711 4.830 4.120 -0.001 0.000 0.299 104 V C 0.648 176.831 176.094 0.147 0.000 1.040 104 V CA -0.251 62.053 62.300 0.007 0.000 0.913 104 V CB 1.753 33.401 31.823 -0.291 0.000 0.992 104 V HN 1.268 nan 8.190 nan 0.000 0.449 105 S N 6.304 122.036 115.700 0.054 0.000 2.565 105 S HA 0.580 5.049 4.470 -0.001 0.000 0.276 105 S C -0.518 174.052 174.600 -0.049 0.000 1.326 105 S CA -0.536 57.676 58.200 0.020 0.000 1.045 105 S CB 0.852 64.031 63.200 -0.035 0.000 0.918 105 S HN 0.755 nan 8.310 nan 0.000 0.505 106 K N 1.109 121.474 120.400 -0.059 0.000 2.482 106 K HA 0.386 4.705 4.320 -0.001 0.000 0.257 106 K C -0.756 175.786 176.600 -0.096 0.000 0.969 106 K CA -0.987 55.197 56.287 -0.173 0.000 0.842 106 K CB 1.942 34.161 32.500 -0.469 0.000 1.359 106 K HN 0.571 nan 8.250 nan 0.000 0.441 107 K N 1.899 122.239 120.400 -0.099 0.000 2.382 107 K HA 0.153 4.472 4.320 -0.001 0.000 0.275 107 K C -2.290 174.268 176.600 -0.069 0.000 1.009 107 K CA -1.448 54.798 56.287 -0.067 0.000 0.970 107 K CB -0.147 32.312 32.500 -0.068 0.000 0.934 107 K HN 0.303 nan 8.250 nan 0.000 0.479 108 P HA 0.019 nan 4.420 nan 0.000 0.268 108 P C 0.133 177.359 177.300 -0.123 0.000 1.204 108 P CA 0.012 63.090 63.100 -0.036 0.000 0.768 108 P CB 0.604 32.289 31.700 -0.026 0.000 0.842 109 T N 0.721 115.159 114.554 -0.193 0.000 2.978 109 T HA -0.026 4.324 4.350 -0.001 0.000 0.262 109 T C 0.715 175.090 174.700 -0.541 0.000 1.063 109 T CA 1.479 63.329 62.100 -0.416 0.000 1.140 109 T CB -0.380 68.116 68.868 -0.619 0.000 0.886 109 T HN 0.406 nan 8.240 nan 0.000 0.470 110 Y N -0.273 119.945 120.300 -0.137 0.000 2.483 110 Y HA 0.332 4.882 4.550 -0.001 0.000 0.258 110 Y C 2.212 177.637 175.900 -0.792 0.000 1.083 110 Y CA -0.678 57.240 58.100 -0.302 0.000 1.283 110 Y CB -0.321 38.057 38.460 -0.136 0.000 1.178 110 Y HN -0.067 nan 8.280 nan 0.000 0.515 111 V N 0.358 119.904 119.914 -0.614 0.000 2.469 111 V HA -0.325 3.794 4.120 -0.001 0.000 0.251 111 V C 2.481 178.290 176.094 -0.474 0.000 1.064 111 V CA 1.914 63.729 62.300 -0.808 0.000 1.066 111 V CB -1.168 30.501 31.823 -0.258 0.000 0.667 111 V HN 0.450 nan 8.190 nan 0.000 0.461 112 A N 0.379 123.041 122.820 -0.263 0.000 2.070 112 A HA -0.041 4.278 4.320 -0.001 0.000 0.220 112 A C 2.194 179.736 177.584 -0.071 0.000 1.159 112 A CA 1.642 53.607 52.037 -0.120 0.000 0.656 112 A CB -0.707 18.242 19.000 -0.085 0.000 0.800 112 A HN 0.571 nan 8.150 nan 0.000 0.453 113 G N -1.770 106.967 108.800 -0.104 0.000 3.042 113 G HA2 0.362 4.321 3.960 -0.001 0.000 0.212 113 G HA3 0.362 4.321 3.960 -0.001 0.000 0.212 113 G C 0.146 175.181 174.900 0.225 0.000 1.166 113 G CA -0.352 44.775 45.100 0.045 0.000 0.767 113 G HN 0.216 nan 8.290 nan 0.000 0.546 114 F N 0.831 120.826 119.950 0.075 0.000 2.370 114 F HA 0.444 4.971 4.527 -0.000 0.000 0.319 114 F C -1.778 174.052 175.800 0.049 0.000 1.129 114 F CA -3.634 54.405 58.000 0.065 0.000 1.109 114 F CB 0.303 39.347 39.000 0.074 0.000 1.262 114 F HN -0.168 nan 8.300 nan 0.000 0.534 115 P HA 0.045 nan 4.420 nan 0.000 0.269 115 P C 0.493 177.871 177.300 0.130 0.000 1.215 115 P CA 0.042 63.221 63.100 0.132 0.000 0.780 115 P CB 0.688 32.433 31.700 0.076 0.000 0.898 116 E N 1.263 121.516 120.200 0.089 0.000 2.110 116 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 116 E C 1.785 178.429 176.600 0.073 0.000 0.988 116 E CA 1.994 58.440 56.400 0.076 0.000 0.804 116 E CB -0.569 29.163 29.700 0.053 0.000 0.745 116 E HN 0.483 nan 8.360 nan 0.000 0.458 117 S N -0.512 115.225 115.700 0.061 0.000 2.402 117 S HA -0.187 4.282 4.470 -0.001 0.000 0.229 117 S C 2.116 176.753 174.600 0.061 0.000 1.021 117 S CA 1.232 59.462 58.200 0.049 0.000 0.974 117 S CB -0.303 62.917 63.200 0.033 0.000 0.800 117 S HN 0.356 nan 8.310 nan 0.000 0.484 118 M N 1.364 121.013 119.600 0.080 0.000 2.123 118 M HA 0.007 4.487 4.480 -0.001 0.000 0.263 118 M C 2.088 178.481 176.300 0.155 0.000 1.069 118 M CA 1.440 56.800 55.300 0.100 0.000 1.133 118 M CB -0.204 32.447 32.600 0.084 0.000 1.356 118 M HN 0.193 nan 8.290 nan 0.000 0.415 119 K N -0.538 119.970 120.400 0.180 0.000 2.074 119 K HA -0.166 4.153 4.320 -0.001 0.000 0.209 119 K C 1.773 178.437 176.600 0.106 0.000 1.048 119 K CA 2.070 58.450 56.287 0.154 0.000 0.926 119 K CB -0.482 32.088 32.500 0.116 0.000 0.713 119 K HN 0.430 nan 8.250 nan 0.000 0.444 120 T N 1.223 115.828 114.554 0.084 0.000 2.737 120 T HA -0.124 4.226 4.350 -0.001 0.000 0.265 120 T C 1.597 176.336 174.700 0.064 0.000 1.038 120 T CA 1.302 63.440 62.100 0.063 0.000 1.144 120 T CB -0.125 68.773 68.868 0.049 0.000 0.866 120 T HN 0.334 nan 8.240 nan 0.000 0.434 121 E N 0.854 121.095 120.200 0.068 0.000 2.153 121 E HA -0.023 4.326 4.350 -0.001 0.000 0.194 121 E C 2.019 178.668 176.600 0.081 0.000 0.988 121 E CA 0.695 57.133 56.400 0.063 0.000 0.811 121 E CB -0.297 29.435 29.700 0.053 0.000 0.746 121 E HN 0.420 nan 8.360 nan 0.000 0.466 122 L N 1.312 122.599 121.223 0.106 0.000 2.549 122 L HA -0.173 4.166 4.340 -0.001 0.000 0.230 122 L C 2.301 179.231 176.870 0.099 0.000 1.162 122 L CA 0.410 55.324 54.840 0.123 0.000 0.834 122 L CB -0.238 41.920 42.059 0.165 0.000 0.947 122 L HN 0.122 nan 8.230 nan 0.000 0.452 123 Q N -0.213 119.634 119.800 0.080 0.000 2.226 123 Q HA -0.046 4.293 4.340 -0.001 0.000 0.204 123 Q C 0.760 176.799 176.000 0.064 0.000 0.975 123 Q CA 0.726 56.568 55.803 0.064 0.000 0.866 123 Q CB -0.295 28.474 28.738 0.052 0.000 0.915 123 Q HN 0.315 nan 8.270 nan 0.000 0.440 124 V N 2.848 122.804 119.914 0.069 0.000 2.614 124 V HA 0.143 4.262 4.120 -0.001 0.000 0.291 124 V C 0.317 176.465 176.094 0.089 0.000 1.049 124 V CA -0.272 62.070 62.300 0.070 0.000 1.038 124 V CB 1.042 32.903 31.823 0.063 0.000 0.980 124 V HN 0.213 nan 8.190 nan 0.000 0.481 125 N N 3.117 121.872 118.700 0.091 0.000 2.751 125 N HA 0.445 5.185 4.740 -0.001 0.000 0.238 125 N C -0.216 175.363 175.510 0.116 0.000 1.351 125 N CA 0.820 53.938 53.050 0.113 0.000 0.751 125 N CB 0.979 39.531 38.487 0.108 0.000 1.342 125 N HN 1.136 nan 8.380 nan 0.000 0.540 126 G N 1.525 110.399 108.800 0.124 0.000 2.741 126 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.222 126 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.222 126 G C -0.889 174.067 174.900 0.094 0.000 1.364 126 G CA -0.319 44.853 45.100 0.121 0.000 0.866 126 G HN 0.531 nan 8.290 nan 0.000 0.555 127 E N -1.220 119.033 120.200 0.088 0.000 2.447 127 E HA 0.613 4.962 4.350 -0.001 0.000 0.258 127 E C 0.199 176.838 176.600 0.065 0.000 0.916 127 E CA -0.256 56.185 56.400 0.069 0.000 0.846 127 E CB 1.493 31.231 29.700 0.064 0.000 1.517 127 E HN 0.980 nan 8.360 nan 0.000 0.418 128 S N -0.224 115.507 115.700 0.052 0.000 2.481 128 S HA 0.478 4.947 4.470 -0.001 0.000 0.282 128 S C 0.017 174.645 174.600 0.047 0.000 1.243 128 S CA -0.381 57.846 58.200 0.046 0.000 1.078 128 S CB 0.470 63.691 63.200 0.035 0.000 0.916 128 S HN 0.594 nan 8.310 nan 0.000 0.495 129 G N 1.954 110.784 108.800 0.050 0.000 2.739 129 G HA2 0.513 4.472 3.960 -0.001 0.000 0.291 129 G HA3 0.513 4.472 3.960 -0.001 0.000 0.291 129 G C -0.530 174.390 174.900 0.032 0.000 1.478 129 G CA -0.803 44.324 45.100 0.044 0.000 1.062 129 G HN 1.008 nan 8.290 nan 0.000 0.532 130 S N 1.857 117.566 115.700 0.015 0.000 2.489 130 S HA 0.503 4.973 4.470 -0.001 0.000 0.277 130 S C 0.676 175.265 174.600 -0.019 0.000 1.230 130 S CA -0.593 57.608 58.200 0.001 0.000 1.053 130 S CB 0.862 64.060 63.200 -0.003 0.000 0.955 130 S HN 0.876 nan 8.310 nan 0.000 0.488 131 R N 0.330 120.814 120.500 -0.027 0.000 3.205 131 R HA -0.106 4.234 4.340 -0.001 0.000 0.249 131 R C -2.403 173.840 176.300 -0.094 0.000 0.937 131 R CA 0.566 56.630 56.100 -0.059 0.000 0.641 131 R CB -2.098 28.157 30.300 -0.075 0.000 1.114 131 R HN 0.649 nan 8.270 nan 0.000 0.451 132 P HA 0.017 nan 4.420 nan 0.000 0.276 132 P C -0.301 176.960 177.300 -0.065 0.000 1.261 132 P CA -0.328 62.750 63.100 -0.036 0.000 0.800 132 P CB 0.466 32.204 31.700 0.063 0.000 1.066 133 Y N -0.309 120.012 120.300 0.034 0.000 2.480 133 Y HA 0.363 4.913 4.550 -0.001 0.000 0.338 133 Y C 1.144 177.033 175.900 -0.018 0.000 1.220 133 Y CA 0.411 58.520 58.100 0.014 0.000 1.430 133 Y CB 0.155 38.599 38.460 -0.027 0.000 1.311 133 Y HN 0.409 nan 8.280 nan 0.000 0.575 134 A N 3.133 126.040 122.820 0.145 0.000 2.386 134 A HA 0.844 5.164 4.320 -0.001 0.000 0.311 134 A C -1.421 176.074 177.584 -0.149 0.000 1.068 134 A CA -0.680 51.327 52.037 -0.051 0.000 0.743 134 A CB 0.824 19.880 19.000 0.093 0.000 1.258 134 A HN 0.608 nan 8.150 nan 0.000 0.429 135 I N 1.101 121.487 120.570 -0.307 0.000 2.533 135 I HA 0.519 4.688 4.170 -0.001 0.000 0.290 135 I C -0.685 175.350 176.117 -0.137 0.000 1.056 135 I CA -0.605 60.553 61.300 -0.237 0.000 1.057 135 I CB 2.260 39.986 38.000 -0.457 0.000 1.240 135 I HN 0.289 nan 8.210 nan 0.000 0.423 136 V N 6.711 126.566 119.914 -0.098 0.000 2.487 136 V HA 0.548 4.668 4.120 -0.001 0.000 0.298 136 V C -0.311 175.710 176.094 -0.122 0.000 1.028 136 V CA -0.451 61.763 62.300 -0.143 0.000 0.860 136 V CB 1.814 33.477 31.823 -0.266 0.000 0.991 136 V HN 0.494 nan 8.190 nan 0.000 0.427 137 I N 6.785 127.293 120.570 -0.104 0.000 2.476 137 I HA 0.383 4.553 4.170 -0.001 0.000 0.281 137 I C -2.686 173.317 176.117 -0.189 0.000 1.040 137 I CA -1.855 59.338 61.300 -0.180 0.000 1.094 137 I CB 2.625 40.472 38.000 -0.254 0.000 1.219 137 I HN 0.424 nan 8.210 nan 0.000 0.450 138 P HA 0.425 nan 4.420 nan 0.000 0.275 138 P C -0.737 176.522 177.300 -0.068 0.000 1.228 138 P CA -0.103 62.935 63.100 -0.102 0.000 0.786 138 P CB 1.030 32.679 31.700 -0.085 0.000 0.927 139 I N 1.584 122.180 120.570 0.043 0.000 2.607 139 I HA 0.385 4.555 4.170 -0.001 0.000 0.290 139 I C -0.129 176.091 176.117 0.172 0.000 1.129 139 I CA -0.800 60.569 61.300 0.115 0.000 1.042 139 I CB 2.566 40.664 38.000 0.163 0.000 1.242 139 I HN 0.166 nan 8.210 nan 0.000 0.421 140 K N 5.914 126.399 120.400 0.142 0.000 2.376 140 K HA 0.457 4.776 4.320 -0.001 0.000 0.257 140 K C -0.863 175.812 176.600 0.124 0.000 0.939 140 K CA -0.779 55.596 56.287 0.147 0.000 0.809 140 K CB 1.269 33.834 32.500 0.109 0.000 1.121 140 K HN 0.320 nan 8.250 nan 0.000 0.425 141 K N 2.380 122.876 120.400 0.160 0.000 2.154 141 K HA 0.091 4.410 4.320 -0.001 0.000 0.264 141 K C -0.286 176.366 176.600 0.086 0.000 1.008 141 K CA -0.384 55.891 56.287 -0.020 0.000 0.937 141 K CB 0.833 33.126 32.500 -0.345 0.000 1.002 141 K HN 0.838 nan 8.250 nan 0.000 0.469 142 D N -0.621 119.808 120.400 0.048 0.000 2.377 142 D HA 0.152 4.791 4.640 -0.001 0.000 0.245 142 D C 0.801 177.209 176.300 0.180 0.000 1.196 142 D CA -0.409 53.668 54.000 0.127 0.000 0.962 142 D CB 0.488 41.352 40.800 0.107 0.000 1.127 142 D HN 0.347 nan 8.370 nan 0.000 0.471 143 A N 0.338 123.296 122.820 0.229 0.000 2.019 143 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 143 A C 1.843 179.564 177.584 0.230 0.000 1.164 143 A CA 1.444 53.659 52.037 0.297 0.000 0.644 143 A CB -0.824 18.307 19.000 0.218 0.000 0.805 143 A HN 0.644 nan 8.150 nan 0.000 0.449 144 E N -0.858 119.461 120.200 0.198 0.000 2.110 144 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 144 E C 1.673 178.322 176.600 0.081 0.000 0.988 144 E CA 1.066 57.580 56.400 0.190 0.000 0.804 144 E CB -0.294 29.574 29.700 0.281 0.000 0.745 144 E HN 0.829 nan 8.360 nan 0.000 0.458 145 W N 0.099 121.254 121.300 -0.242 0.000 2.335 145 W HA -0.227 4.434 4.660 0.001 0.000 0.311 145 W C 0.934 177.214 176.519 -0.398 0.000 1.213 145 W CA 1.346 58.328 57.345 -0.604 0.000 1.274 145 W CB -0.468 28.497 29.460 -0.826 0.000 1.148 145 W HN 0.192 nan 8.180 nan 0.000 0.498 146 W N 0.233 121.595 121.300 0.103 0.000 2.519 146 W HA 0.049 4.709 4.660 -0.001 0.000 0.266 146 W C 2.607 179.096 176.519 -0.050 0.000 1.253 146 W CA 1.063 58.416 57.345 0.013 0.000 1.274 146 W CB -0.882 28.646 29.460 0.113 0.000 1.114 146 W HN -0.115 nan 8.180 nan 0.000 0.596 147 A N 0.389 123.289 122.820 0.133 0.000 2.014 147 A HA 0.047 4.366 4.320 -0.001 0.000 0.218 147 A C 1.039 178.610 177.584 -0.021 0.000 1.163 147 A CA 0.366 52.444 52.037 0.068 0.000 0.652 147 A CB -0.750 18.294 19.000 0.074 0.000 0.808 147 A HN 0.121 nan 8.150 nan 0.000 0.449 148 L N 1.574 122.718 121.223 -0.132 0.000 2.483 148 L HA 0.093 4.432 4.340 -0.001 0.000 0.276 148 L C 0.421 177.198 176.870 -0.155 0.000 1.213 148 L CA -0.511 54.212 54.840 -0.195 0.000 0.843 148 L CB 0.198 42.015 42.059 -0.403 0.000 1.107 148 L HN 0.508 nan 8.230 nan 0.000 0.487 149 D N 1.028 121.364 120.400 -0.107 0.000 2.411 149 D HA 0.015 4.654 4.640 -0.001 0.000 0.251 149 D C 0.566 176.823 176.300 -0.070 0.000 1.201 149 D CA -0.574 53.388 54.000 -0.064 0.000 0.996 149 D CB 0.720 41.502 40.800 -0.030 0.000 1.101 149 D HN 0.491 nan 8.370 nan 0.000 0.504 150 Q N -0.320 119.475 119.800 -0.009 0.000 2.084 150 Q HA -0.237 4.102 4.340 -0.001 0.000 0.202 150 Q C 1.877 177.913 176.000 0.060 0.000 0.978 150 Q CA 2.190 58.026 55.803 0.055 0.000 0.844 150 Q CB -0.202 28.572 28.738 0.059 0.000 0.898 150 Q HN 0.704 nan 8.270 nan 0.000 0.426 151 E N -0.801 119.414 120.200 0.026 0.000 2.085 151 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 151 E C 1.754 178.352 176.600 -0.003 0.000 0.994 151 E CA 1.193 57.610 56.400 0.028 0.000 0.801 151 E CB -0.285 29.425 29.700 0.018 0.000 0.743 151 E HN 0.481 nan 8.360 nan 0.000 0.453 152 A N 1.178 123.966 122.820 -0.053 0.000 1.877 152 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 152 A C 2.207 179.685 177.584 -0.177 0.000 1.186 152 A CA 1.475 53.453 52.037 -0.098 0.000 0.620 152 A CB -0.441 18.486 19.000 -0.122 0.000 0.822 152 A HN 0.186 nan 8.150 nan 0.000 0.443 153 R N -1.017 119.312 120.500 -0.284 0.000 2.092 153 R HA -0.068 4.272 4.340 -0.001 0.000 0.231 153 R C 2.281 178.335 176.300 -0.410 0.000 1.119 153 R CA 1.652 57.441 56.100 -0.518 0.000 0.970 153 R CB -0.651 29.253 30.300 -0.660 0.000 0.864 153 R HN 0.539 nan 8.270 nan 0.000 0.440 154 T N 1.001 115.481 114.554 -0.124 0.000 2.665 154 T HA -0.210 4.140 4.350 -0.001 0.000 0.268 154 T C 1.941 176.698 174.700 0.095 0.000 1.035 154 T CA 1.649 63.789 62.100 0.068 0.000 1.151 154 T CB -0.296 68.716 68.868 0.239 0.000 0.862 154 T HN 0.390 nan 8.240 nan 0.000 0.438 155 A N 1.074 123.918 122.820 0.039 0.000 1.902 155 A HA 0.006 4.325 4.320 -0.001 0.000 0.217 155 A C 2.329 179.918 177.584 0.009 0.000 1.181 155 A CA 1.240 53.297 52.037 0.033 0.000 0.623 155 A CB -0.852 18.157 19.000 0.016 0.000 0.818 155 A HN 0.491 nan 8.150 nan 0.000 0.443 156 L N -1.203 120.018 121.223 -0.004 0.000 2.083 156 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 156 L C 2.560 179.470 176.870 0.066 0.000 1.083 156 L CA 0.904 55.780 54.840 0.060 0.000 0.752 156 L CB -0.430 41.722 42.059 0.154 0.000 0.899 156 L HN 0.317 nan 8.230 nan 0.000 0.433 157 M N -0.891 118.714 119.600 0.008 0.000 2.419 157 M HA -0.141 4.339 4.480 -0.001 0.000 0.264 157 M C 2.125 178.432 176.300 0.011 0.000 1.082 157 M CA 1.240 56.560 55.300 0.032 0.000 1.119 157 M CB -0.902 31.650 32.600 -0.079 0.000 1.398 157 M HN 0.317 nan 8.290 nan 0.000 0.453 158 Q N 0.452 120.164 119.800 -0.146 0.000 2.119 158 Q HA -0.188 4.151 4.340 -0.001 0.000 0.201 158 Q C 1.977 177.798 176.000 -0.297 0.000 0.972 158 Q CA 1.497 56.935 55.803 -0.607 0.000 0.847 158 Q CB 0.090 28.582 28.738 -0.410 0.000 0.903 158 Q HN 0.567 nan 8.270 nan 0.000 0.433 159 E N -0.708 119.427 120.200 -0.109 0.000 2.072 159 E HA -0.277 4.072 4.350 -0.001 0.000 0.191 159 E C 1.825 178.417 176.600 -0.012 0.000 0.985 159 E CA 1.274 57.644 56.400 -0.051 0.000 0.801 159 E CB -0.152 29.545 29.700 -0.005 0.000 0.750 159 E HN 0.528 nan 8.360 nan 0.000 0.452 160 H N -0.228 118.799 119.070 -0.071 0.000 2.265 160 H HA -0.134 4.422 4.556 -0.000 0.000 0.293 160 H C 2.022 177.319 175.328 -0.053 0.000 1.089 160 H CA 2.870 58.889 56.048 -0.047 0.000 1.244 160 H CB -0.242 29.509 29.762 -0.017 0.000 1.355 160 H HN 0.072 nan 8.280 nan 0.000 0.485 161 T N -0.177 114.433 114.554 0.093 0.000 2.746 161 T HA -0.204 4.146 4.350 -0.001 0.000 0.267 161 T C 1.958 176.624 174.700 -0.057 0.000 1.039 161 T CA 1.412 63.530 62.100 0.030 0.000 1.142 161 T CB -0.339 68.485 68.868 -0.074 0.000 0.866 161 T HN 0.327 nan 8.240 nan 0.000 0.444 162 Q N 1.564 121.297 119.800 -0.112 0.000 2.061 162 Q HA -0.040 4.300 4.340 -0.001 0.000 0.204 162 Q C 2.290 178.255 176.000 -0.058 0.000 0.984 162 Q CA 2.002 57.752 55.803 -0.090 0.000 0.846 162 Q CB -0.742 27.936 28.738 -0.100 0.000 0.902 162 Q HN 0.513 nan 8.270 nan 0.000 0.421 163 A N -0.149 122.628 122.820 -0.072 0.000 1.972 163 A HA 0.028 4.347 4.320 -0.001 0.000 0.219 163 A C 2.162 179.741 177.584 -0.008 0.000 1.169 163 A CA 1.679 53.677 52.037 -0.065 0.000 0.635 163 A CB -0.866 18.059 19.000 -0.125 0.000 0.810 163 A HN 0.508 nan 8.150 nan 0.000 0.446 164 A N -0.675 122.125 122.820 -0.034 0.000 2.169 164 A HA 0.278 4.598 4.320 -0.001 0.000 0.212 164 A C 1.928 179.608 177.584 0.161 0.000 1.153 164 A CA 0.502 52.575 52.037 0.060 0.000 0.756 164 A CB -0.444 18.529 19.000 -0.046 0.000 0.813 164 A HN 0.442 nan 8.150 nan 0.000 0.471 165 L N -0.228 121.031 121.223 0.061 0.000 2.051 165 L HA -0.169 4.170 4.340 -0.001 0.000 0.214 165 L C -0.559 176.291 176.870 -0.033 0.000 1.076 165 L CA 1.632 56.486 54.840 0.024 0.000 0.758 165 L CB -1.460 40.592 42.059 -0.012 0.000 0.890 165 L HN 0.252 nan 8.230 nan 0.000 0.433 166 P HA -0.150 nan 4.420 nan 0.000 0.228 166 P C 0.484 177.487 177.300 -0.495 0.000 1.151 166 P CA 1.298 64.167 63.100 -0.385 0.000 0.770 166 P CB -0.022 31.307 31.700 -0.618 0.000 0.786 167 Y N -2.287 118.006 120.300 -0.013 0.000 2.467 167 Y HA 0.224 4.773 4.550 -0.001 0.000 0.250 167 Y C 1.885 177.812 175.900 0.045 0.000 1.155 167 Y CA -0.204 57.900 58.100 0.007 0.000 1.249 167 Y CB -0.665 37.781 38.460 -0.024 0.000 1.146 167 Y HN -0.177 nan 8.280 nan 0.000 0.524 168 L N 0.014 121.317 121.223 0.132 0.000 2.079 168 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 168 L C 2.211 179.151 176.870 0.116 0.000 1.081 168 L CA 1.657 56.574 54.840 0.129 0.000 0.752 168 L CB -0.242 41.872 42.059 0.092 0.000 0.896 168 L HN 0.186 nan 8.230 nan 0.000 0.433 169 K N -0.787 119.664 120.400 0.083 0.000 2.116 169 K HA -0.062 4.257 4.320 -0.001 0.000 0.203 169 K C 2.026 178.685 176.600 0.098 0.000 1.052 169 K CA 1.744 58.077 56.287 0.076 0.000 0.952 169 K CB -0.059 32.468 32.500 0.045 0.000 0.729 169 K HN 0.432 nan 8.250 nan 0.000 0.446 170 T N -1.996 112.628 114.554 0.117 0.000 3.065 170 T HA 0.122 4.472 4.350 -0.001 0.000 0.252 170 T C 0.611 175.417 174.700 0.177 0.000 1.099 170 T CA -0.195 61.987 62.100 0.137 0.000 1.063 170 T CB 0.255 69.206 68.868 0.139 0.000 0.948 170 T HN -0.217 nan 8.240 nan 0.000 0.506 171 V N 1.545 121.584 119.914 0.208 0.000 2.443 171 V HA 0.451 4.570 4.120 -0.001 0.000 0.293 171 V C -0.324 175.919 176.094 0.249 0.000 1.021 171 V CA -1.415 61.031 62.300 0.243 0.000 0.848 171 V CB 1.839 33.837 31.823 0.293 0.000 0.998 171 V HN 0.273 nan 8.190 nan 0.000 0.424 172 K N 5.396 125.932 120.400 0.226 0.000 2.174 172 K HA 0.601 4.920 4.320 -0.001 0.000 0.275 172 K C 0.009 176.769 176.600 0.266 0.000 1.015 172 K CA -0.638 55.779 56.287 0.216 0.000 0.933 172 K CB 0.914 33.521 32.500 0.177 0.000 1.025 172 K HN 0.858 nan 8.250 nan 0.000 0.463 173 R N 2.338 122.978 120.500 0.233 0.000 2.803 173 R HA 0.487 4.827 4.340 -0.001 0.000 0.276 173 R C -1.442 174.905 176.300 0.077 0.000 0.978 173 R CA -1.089 55.088 56.100 0.128 0.000 0.939 173 R CB 1.687 32.147 30.300 0.267 0.000 1.179 173 R HN 0.487 nan 8.270 nan 0.000 0.472 174 K N 2.543 122.935 120.400 -0.013 0.000 2.588 174 K HA 0.270 4.590 4.320 -0.001 0.000 0.250 174 K C -1.937 174.576 176.600 -0.144 0.000 0.972 174 K CA -0.794 55.473 56.287 -0.033 0.000 0.821 174 K CB 1.793 34.321 32.500 0.047 0.000 1.249 174 K HN 0.531 nan 8.250 nan 0.000 0.442 175 L N 4.721 125.829 121.223 -0.192 0.000 2.295 175 L HA 0.519 4.858 4.340 -0.001 0.000 0.285 175 L C -1.755 174.990 176.870 -0.209 0.000 1.035 175 L CA -0.069 54.702 54.840 -0.115 0.000 0.806 175 L CB 0.681 42.713 42.059 -0.046 0.000 1.214 175 L HN 0.561 nan 8.230 nan 0.000 0.426 176 Y N 3.321 123.696 120.300 0.126 0.000 2.376 176 Y HA 0.451 5.000 4.550 -0.001 0.000 0.340 176 Y C -0.219 175.776 175.900 0.158 0.000 0.965 176 Y CA -0.650 57.568 58.100 0.196 0.000 1.078 176 Y CB 1.485 40.069 38.460 0.206 0.000 1.193 176 Y HN 0.477 nan 8.280 nan 0.000 0.452 177 H N 1.654 120.909 119.070 0.308 0.000 2.640 177 H HA 0.148 4.704 4.556 -0.001 0.000 0.297 177 H C 0.146 175.531 175.328 0.094 0.000 1.073 177 H CA -0.049 56.109 56.048 0.182 0.000 1.305 177 H CB 1.932 31.781 29.762 0.145 0.000 1.404 177 H HN 0.694 nan 8.280 nan 0.000 0.459 178 S N 2.394 118.126 115.700 0.054 0.000 2.520 178 S HA 0.005 4.475 4.470 -0.001 0.000 0.219 178 S C 0.529 175.136 174.600 0.012 0.000 1.028 178 S CA -0.228 58.012 58.200 0.067 0.000 0.921 178 S CB 0.378 63.602 63.200 0.040 0.000 0.844 178 S HN 0.576 nan 8.310 nan 0.000 0.495 179 T N 1.977 116.484 114.554 -0.078 0.000 2.891 179 T HA 0.371 4.721 4.350 -0.001 0.000 0.296 179 T C 1.315 175.992 174.700 -0.039 0.000 1.025 179 T CA 1.107 63.151 62.100 -0.093 0.000 1.149 179 T CB 0.308 69.069 68.868 -0.180 0.000 1.007 179 T HN 0.705 nan 8.240 nan 0.000 0.528 180 G N 2.320 111.103 108.800 -0.028 0.000 2.241 180 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.244 180 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.244 180 G C 0.748 175.661 174.900 0.021 0.000 0.998 180 G CA 0.278 45.371 45.100 -0.010 0.000 0.621 180 G HN 0.663 nan 8.290 nan 0.000 0.519 181 L N 0.584 121.839 121.223 0.052 0.000 2.554 181 L HA 0.406 4.745 4.340 -0.001 0.000 0.225 181 L C 0.968 177.909 176.870 0.119 0.000 1.104 181 L CA 0.815 55.711 54.840 0.094 0.000 0.866 181 L CB -0.066 42.088 42.059 0.159 0.000 1.047 181 L HN 0.568 nan 8.230 nan 0.000 0.468 182 D N -3.912 116.530 120.400 0.070 0.000 3.213 182 D HA 0.041 4.680 4.640 -0.001 0.000 0.357 182 D C -0.424 175.887 176.300 0.019 0.000 1.446 182 D CA -0.601 53.427 54.000 0.046 0.000 0.893 182 D CB 0.068 40.889 40.800 0.036 0.000 1.466 182 D HN -0.325 nan 8.370 nan 0.000 0.541 183 D N -0.648 119.757 120.400 0.009 0.000 2.328 183 D HA 0.198 4.837 4.640 -0.001 0.000 0.226 183 D C 0.318 176.626 176.300 0.013 0.000 1.066 183 D CA 0.370 54.375 54.000 0.009 0.000 0.861 183 D CB 0.455 41.258 40.800 0.005 0.000 0.912 183 D HN 0.372 nan 8.370 nan 0.000 0.521 184 V N -2.903 117.016 119.914 0.007 0.000 3.046 184 V HA 0.445 4.564 4.120 -0.001 0.000 0.316 184 V C 0.538 176.617 176.094 -0.025 0.000 1.104 184 V CA -0.759 61.548 62.300 0.012 0.000 1.006 184 V CB 2.600 34.432 31.823 0.015 0.000 1.058 184 V HN -0.333 nan 8.190 nan 0.000 0.440 185 D N 0.328 120.698 120.400 -0.049 0.000 2.262 185 D HA 0.233 4.872 4.640 -0.001 0.000 0.212 185 D C -0.192 175.727 176.300 -0.637 0.000 0.964 185 D CA 1.601 55.422 54.000 -0.297 0.000 0.875 185 D CB 0.310 40.985 40.800 -0.208 0.000 0.996 185 D HN 0.519 nan 8.370 nan 0.000 0.497 186 F N -0.060 119.931 119.950 0.069 0.000 2.588 186 F HA 0.469 4.995 4.527 -0.001 0.000 0.310 186 F C -0.230 175.567 175.800 -0.006 0.000 1.082 186 F CA -0.999 57.011 58.000 0.017 0.000 0.929 186 F CB 1.839 40.825 39.000 -0.023 0.000 1.254 186 F HN -0.376 nan 8.300 nan 0.000 0.455 187 I N 1.763 122.452 120.570 0.198 0.000 2.378 187 I HA 0.444 4.613 4.170 -0.001 0.000 0.291 187 I C -0.346 175.832 176.117 0.101 0.000 0.992 187 I CA -0.630 60.686 61.300 0.027 0.000 1.154 187 I CB 1.976 39.876 38.000 -0.167 0.000 1.315 187 I HN 0.648 nan 8.210 nan 0.000 0.448 188 T N 2.517 117.068 114.554 -0.006 0.000 2.859 188 T HA 0.574 4.923 4.350 -0.001 0.000 0.281 188 T C -0.971 173.611 174.700 -0.197 0.000 1.005 188 T CA -0.719 61.349 62.100 -0.054 0.000 1.025 188 T CB 1.692 70.640 68.868 0.133 0.000 0.977 188 T HN 0.477 nan 8.240 nan 0.000 0.458 189 Y N 2.331 122.264 120.300 -0.612 0.000 2.457 189 Y HA 0.661 5.211 4.550 -0.001 0.000 0.343 189 Y C -2.278 173.099 175.900 -0.872 0.000 0.994 189 Y CA -1.867 55.958 58.100 -0.457 0.000 1.031 189 Y CB 1.546 40.044 38.460 0.064 0.000 1.246 189 Y HN 0.747 nan 8.280 nan 0.000 0.449 190 F N 3.034 122.604 119.950 -0.632 0.000 2.578 190 F HA 0.540 5.066 4.527 -0.001 0.000 0.311 190 F C -0.713 174.711 175.800 -0.625 0.000 1.094 190 F CA -0.944 56.775 58.000 -0.468 0.000 0.923 190 F CB 2.284 41.090 39.000 -0.322 0.000 1.230 190 F HN 0.395 nan 8.300 nan 0.000 0.450 191 E N 0.585 120.706 120.200 -0.131 0.000 2.238 191 E HA 0.669 5.019 4.350 -0.001 0.000 0.267 191 E C -1.010 175.627 176.600 0.060 0.000 0.887 191 E CA -0.896 55.480 56.400 -0.040 0.000 0.769 191 E CB 2.711 32.453 29.700 0.070 0.000 1.187 191 E HN 0.557 nan 8.360 nan 0.000 0.416 192 T N 0.789 115.393 114.554 0.083 0.000 2.885 192 T HA 0.121 4.471 4.350 -0.001 0.000 0.322 192 T C -0.359 174.466 174.700 0.209 0.000 1.387 192 T CA -0.536 61.647 62.100 0.138 0.000 1.041 192 T CB 1.372 70.321 68.868 0.136 0.000 1.287 192 T HN 0.362 nan 8.240 nan 0.000 0.491 193 E N 1.671 121.984 120.200 0.188 0.000 2.447 193 E HA 0.155 4.504 4.350 -0.001 0.000 0.195 193 E C 0.326 177.087 176.600 0.268 0.000 1.028 193 E CA 0.373 56.903 56.400 0.216 0.000 0.876 193 E CB 0.372 30.147 29.700 0.125 0.000 0.885 193 E HN 0.386 nan 8.360 nan 0.000 0.500 194 R N 0.984 121.603 120.500 0.198 0.000 2.352 194 R HA 0.340 4.680 4.340 -0.001 0.000 0.304 194 R C 1.096 177.452 176.300 0.093 0.000 1.104 194 R CA -0.170 56.013 56.100 0.137 0.000 0.991 194 R CB 0.895 31.268 30.300 0.121 0.000 1.140 194 R HN -0.013 nan 8.270 nan 0.000 0.540 195 L N 1.262 122.470 121.223 -0.025 0.000 2.141 195 L HA -0.155 4.184 4.340 -0.001 0.000 0.209 195 L C 2.209 179.108 176.870 0.048 0.000 1.094 195 L CA 1.456 56.252 54.840 -0.074 0.000 0.763 195 L CB -0.056 41.804 42.059 -0.332 0.000 0.908 195 L HN 0.654 nan 8.230 nan 0.000 0.437 196 E N 0.041 120.262 120.200 0.034 0.000 2.150 196 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 196 E C 1.483 178.153 176.600 0.118 0.000 0.985 196 E CA 1.080 57.520 56.400 0.066 0.000 0.814 196 E CB 0.215 29.933 29.700 0.031 0.000 0.752 196 E HN 0.431 nan 8.360 nan 0.000 0.466 197 D N -0.177 120.301 120.400 0.130 0.000 2.097 197 D HA -0.162 4.478 4.640 -0.001 0.000 0.195 197 D C 1.464 177.797 176.300 0.056 0.000 0.989 197 D CA 0.741 54.848 54.000 0.179 0.000 0.827 197 D CB -0.311 40.626 40.800 0.229 0.000 0.966 197 D HN 0.170 nan 8.370 nan 0.000 0.456 198 F N 0.680 120.589 119.950 -0.069 0.000 2.134 198 F HA -0.177 4.349 4.527 -0.001 0.000 0.299 198 F C 2.364 178.019 175.800 -0.241 0.000 1.097 198 F CA 1.660 59.545 58.000 -0.193 0.000 1.264 198 F CB -0.535 38.375 39.000 -0.150 0.000 1.001 198 F HN 0.061 nan 8.300 nan 0.000 0.479 199 H N 0.226 119.160 119.070 -0.226 0.000 2.319 199 H HA -0.177 4.378 4.556 -0.001 0.000 0.299 199 H C 2.003 177.107 175.328 -0.372 0.000 1.092 199 H CA 2.484 58.361 56.048 -0.286 0.000 1.302 199 H CB -0.503 29.182 29.762 -0.129 0.000 1.373 199 H HN 0.172 nan 8.280 nan 0.000 0.497 200 N N 0.250 118.725 118.700 -0.374 0.000 2.244 200 N HA -0.115 4.624 4.740 -0.001 0.000 0.183 200 N C 2.046 177.134 175.510 -0.704 0.000 1.016 200 N CA 1.042 53.857 53.050 -0.392 0.000 0.866 200 N CB -0.458 38.019 38.487 -0.017 0.000 0.980 200 N HN 0.387 nan 8.380 nan 0.000 0.430 201 L N 0.957 121.494 121.223 -1.142 0.000 2.012 201 L HA -0.086 4.253 4.340 -0.001 0.000 0.210 201 L C 1.909 178.230 176.870 -0.915 0.000 1.073 201 L CA 1.470 55.437 54.840 -1.455 0.000 0.748 201 L CB -0.715 40.548 42.059 -1.327 0.000 0.891 201 L HN -0.100 nan 8.230 nan 0.000 0.431 202 V N 0.053 119.414 119.914 -0.922 0.000 2.407 202 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 202 V C 2.806 178.528 176.094 -0.620 0.000 1.055 202 V CA 1.829 63.698 62.300 -0.718 0.000 1.049 202 V CB -0.881 30.527 31.823 -0.691 0.000 0.662 202 V HN 0.537 nan 8.190 nan 0.000 0.455 203 R N 1.449 121.556 120.500 -0.654 0.000 2.091 203 R HA -0.117 4.222 4.340 -0.001 0.000 0.238 203 R C 2.156 178.189 176.300 -0.444 0.000 1.136 203 R CA 2.045 57.817 56.100 -0.546 0.000 0.959 203 R CB -1.054 28.930 30.300 -0.527 0.000 0.856 203 R HN 0.420 nan 8.270 nan 0.000 0.437 204 A N 0.485 123.061 122.820 -0.406 0.000 1.908 204 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 204 A C 2.285 179.681 177.584 -0.313 0.000 1.181 204 A CA 1.625 53.489 52.037 -0.287 0.000 0.627 204 A CB -0.638 18.250 19.000 -0.188 0.000 0.818 204 A HN 0.379 nan 8.150 nan 0.000 0.445 205 L N -0.940 120.046 121.223 -0.395 0.000 2.291 205 L HA -0.187 4.153 4.340 -0.001 0.000 0.214 205 L C 2.693 179.309 176.870 -0.423 0.000 1.120 205 L CA 0.964 55.586 54.840 -0.363 0.000 0.799 205 L CB -0.462 41.374 42.059 -0.372 0.000 0.925 205 L HN 0.492 nan 8.230 nan 0.000 0.446 206 Q N -0.494 118.910 119.800 -0.659 0.000 2.226 206 Q HA -0.237 4.103 4.340 -0.001 0.000 0.204 206 Q C 2.178 177.795 176.000 -0.639 0.000 0.975 206 Q CA 1.043 56.172 55.803 -1.123 0.000 0.866 206 Q CB -0.052 28.027 28.738 -1.099 0.000 0.915 206 Q HN 0.428 nan 8.270 nan 0.000 0.440 207 Q N 1.124 120.707 119.800 -0.361 0.000 2.311 207 Q HA -0.038 4.302 4.340 -0.001 0.000 0.203 207 Q C 0.531 176.470 176.000 -0.102 0.000 0.954 207 Q CA 0.496 56.179 55.803 -0.199 0.000 0.885 207 Q CB 0.252 28.891 28.738 -0.165 0.000 0.963 207 Q HN 0.277 nan 8.270 nan 0.000 0.471 208 V N -0.678 119.186 119.914 -0.082 0.000 2.732 208 V HA 0.161 4.280 4.120 -0.001 0.000 0.297 208 V C 1.193 177.331 176.094 0.073 0.000 1.060 208 V CA -0.408 61.891 62.300 -0.002 0.000 1.038 208 V CB 1.062 32.889 31.823 0.006 0.000 1.003 208 V HN 0.052 nan 8.190 nan 0.000 0.481 209 K N 1.656 122.107 120.400 0.085 0.000 2.074 209 K HA -0.227 4.092 4.320 -0.001 0.000 0.209 209 K C 1.968 178.692 176.600 0.207 0.000 1.048 209 K CA 2.334 58.698 56.287 0.128 0.000 0.926 209 K CB -0.078 32.504 32.500 0.136 0.000 0.713 209 K HN 1.050 nan 8.250 nan 0.000 0.444 210 E N 0.336 120.661 120.200 0.208 0.000 2.204 210 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 210 E C 1.712 178.335 176.600 0.038 0.000 0.989 210 E CA 0.993 57.492 56.400 0.165 0.000 0.824 210 E CB -0.667 29.041 29.700 0.014 0.000 0.756 210 E HN 0.291 nan 8.360 nan 0.000 0.477 211 F N 2.225 122.138 119.950 -0.062 0.000 2.154 211 F HA -0.148 4.378 4.527 -0.001 0.000 0.301 211 F C 1.856 177.570 175.800 -0.142 0.000 1.087 211 F CA 1.853 59.772 58.000 -0.136 0.000 1.274 211 F CB -0.028 38.861 39.000 -0.185 0.000 1.009 211 F HN -0.098 nan 8.300 nan 0.000 0.485 212 R N -1.072 119.370 120.500 -0.097 0.000 2.237 212 R HA -0.098 4.241 4.340 -0.001 0.000 0.219 212 R C 1.236 177.311 176.300 -0.375 0.000 1.080 212 R CA 1.001 56.955 56.100 -0.243 0.000 0.995 212 R CB -0.626 29.588 30.300 -0.143 0.000 0.875 212 R HN 0.459 nan 8.270 nan 0.000 0.462 213 H N 0.266 119.207 119.070 -0.214 0.000 2.524 213 H HA 0.157 4.713 4.556 -0.000 0.000 0.280 213 H C -0.202 174.957 175.328 -0.282 0.000 1.018 213 H CA -0.016 55.918 56.048 -0.190 0.000 1.165 213 H CB 0.214 29.907 29.762 -0.116 0.000 1.411 213 H HN 0.047 nan 8.280 nan 0.000 0.569 214 N N 1.486 120.012 118.700 -0.291 0.000 2.439 214 N HA 0.009 4.748 4.740 -0.001 0.000 0.243 214 N C 1.509 176.920 175.510 -0.164 0.000 1.088 214 N CA 0.004 52.915 53.050 -0.232 0.000 0.940 214 N CB 1.209 39.519 38.487 -0.295 0.000 1.180 214 N HN 0.362 nan 8.380 nan 0.000 0.505 215 R N 2.345 122.811 120.500 -0.058 0.000 2.115 215 R HA 0.028 4.367 4.340 -0.001 0.000 0.230 215 R C 0.338 176.641 176.300 0.005 0.000 1.111 215 R CA 1.063 57.150 56.100 -0.023 0.000 0.976 215 R CB 0.431 30.747 30.300 0.026 0.000 0.870 215 R HN 0.420 nan 8.270 nan 0.000 0.445 216 R N -0.379 120.151 120.500 0.050 0.000 2.604 216 R HA 0.232 4.571 4.340 -0.001 0.000 0.281 216 R C -2.114 174.309 176.300 0.204 0.000 1.020 216 R CA -0.622 55.543 56.100 0.108 0.000 0.899 216 R CB 1.270 31.615 30.300 0.074 0.000 1.205 216 R HN 0.082 nan 8.270 nan 0.000 0.450 217 F N 4.384 124.384 119.950 0.083 0.000 2.671 217 F HA 0.486 5.012 4.527 -0.001 0.000 0.332 217 F C 0.184 176.051 175.800 0.112 0.000 1.189 217 F CA 0.923 58.967 58.000 0.072 0.000 0.988 217 F CB 1.591 40.605 39.000 0.023 0.000 1.258 217 F HN 0.928 nan 8.300 nan 0.000 0.471 218 G N 4.196 112.893 108.800 -0.171 0.000 2.488 218 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.237 218 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.237 218 G C -0.392 174.517 174.900 0.015 0.000 1.209 218 G CA -0.065 44.946 45.100 -0.149 0.000 0.929 218 G HN 1.395 nan 8.290 nan 0.000 0.578 219 H N -0.218 118.846 119.070 -0.010 0.000 2.765 219 H HA -0.113 4.443 4.556 -0.001 0.000 0.332 219 H C -2.080 173.231 175.328 -0.029 0.000 1.180 219 H CA 1.354 57.400 56.048 -0.004 0.000 1.142 219 H CB -1.930 27.838 29.762 0.011 0.000 1.576 219 H HN 0.729 nan 8.280 nan 0.000 0.420 220 P HA 0.257 nan 4.420 nan 0.000 0.292 220 P C -0.126 177.121 177.300 -0.088 0.000 1.300 220 P CA -0.511 62.563 63.100 -0.044 0.000 0.900 220 P CB 1.517 33.201 31.700 -0.026 0.000 1.139 221 T N 2.741 117.233 114.554 -0.103 0.000 2.729 221 T HA 0.353 4.702 4.350 -0.001 0.000 0.296 221 T C 0.286 174.954 174.700 -0.052 0.000 0.928 221 T CA -0.149 61.899 62.100 -0.086 0.000 1.045 221 T CB -0.306 68.526 68.868 -0.061 0.000 0.902 221 T HN 0.182 nan 8.240 nan 0.000 0.500 222 L N 4.386 125.573 121.223 -0.060 0.000 2.295 222 L HA 0.629 4.968 4.340 -0.001 0.000 0.285 222 L C -0.480 176.369 176.870 -0.035 0.000 1.035 222 L CA -1.015 53.800 54.840 -0.041 0.000 0.806 222 L CB 1.244 43.270 42.059 -0.055 0.000 1.214 222 L HN 0.375 nan 8.230 nan 0.000 0.426 223 L N 2.793 124.014 121.223 -0.004 0.000 2.381 223 L HA 0.944 5.283 4.340 -0.001 0.000 0.274 223 L C -0.198 176.713 176.870 0.068 0.000 0.988 223 L CA 0.221 55.069 54.840 0.014 0.000 0.824 223 L CB 1.743 43.810 42.059 0.014 0.000 1.263 223 L HN 0.591 nan 8.230 nan 0.000 0.410 224 G N 1.411 110.280 108.800 0.114 0.000 2.721 224 G HA2 0.633 4.592 3.960 -0.001 0.000 0.296 224 G HA3 0.633 4.592 3.960 -0.001 0.000 0.296 224 G C -1.412 173.622 174.900 0.223 0.000 1.383 224 G CA -0.103 45.101 45.100 0.173 0.000 0.788 224 G HN 0.661 nan 8.290 nan 0.000 0.500 225 T N -1.913 112.748 114.554 0.180 0.000 2.829 225 T HA 0.618 4.968 4.350 -0.001 0.000 0.280 225 T C 0.042 174.813 174.700 0.119 0.000 0.999 225 T CA -0.530 61.620 62.100 0.082 0.000 0.983 225 T CB 1.733 70.566 68.868 -0.057 0.000 0.968 225 T HN 0.591 nan 8.240 nan 0.000 0.446 226 M N 3.831 123.480 119.600 0.081 0.000 2.217 226 M HA 0.406 4.885 4.480 -0.001 0.000 0.352 226 M C -0.073 176.161 176.300 -0.109 0.000 1.376 226 M CA 0.318 55.564 55.300 -0.090 0.000 1.107 226 M CB 0.140 32.712 32.600 -0.047 0.000 1.723 226 M HN 1.034 nan 8.290 nan 0.000 0.461 227 S N 5.277 120.889 115.700 -0.147 0.000 2.607 227 S HA 0.761 5.231 4.470 -0.001 0.000 0.273 227 S C -3.045 171.511 174.600 -0.073 0.000 1.148 227 S CA -1.321 56.830 58.200 -0.081 0.000 0.833 227 S CB 1.572 64.749 63.200 -0.038 0.000 1.130 227 S HN 0.479 nan 8.310 nan 0.000 0.470 228 P HA 0.125 nan 4.420 nan 0.000 0.266 228 P C 0.880 178.191 177.300 0.020 0.000 1.195 228 P CA -0.410 62.684 63.100 -0.011 0.000 0.768 228 P CB 0.323 32.022 31.700 -0.001 0.000 0.838 229 L N 3.787 125.040 121.223 0.050 0.000 2.131 229 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 229 L C 1.495 178.424 176.870 0.099 0.000 1.092 229 L CA 2.123 57.025 54.840 0.104 0.000 0.759 229 L CB -1.160 40.996 42.059 0.161 0.000 0.903 229 L HN 0.366 nan 8.230 nan 0.000 0.435 230 D N -1.269 119.177 120.400 0.077 0.000 2.178 230 D HA -0.225 4.414 4.640 -0.001 0.000 0.202 230 D C 1.675 178.014 176.300 0.065 0.000 0.974 230 D CA 1.462 55.508 54.000 0.077 0.000 0.841 230 D CB -0.594 40.243 40.800 0.062 0.000 0.953 230 D HN 0.539 nan 8.370 nan 0.000 0.478 231 E N 0.223 120.450 120.200 0.044 0.000 2.150 231 E HA -0.067 4.283 4.350 -0.001 0.000 0.193 231 E C 2.365 178.978 176.600 0.022 0.000 0.985 231 E CA 0.610 57.026 56.400 0.027 0.000 0.814 231 E CB -0.038 29.669 29.700 0.011 0.000 0.752 231 E HN 0.435 nan 8.360 nan 0.000 0.466 232 I N 0.949 121.542 120.570 0.039 0.000 2.193 232 I HA -0.233 3.936 4.170 -0.001 0.000 0.240 232 I C 2.396 178.549 176.117 0.060 0.000 1.084 232 I CA 0.953 62.275 61.300 0.037 0.000 1.365 232 I CB -0.241 37.803 38.000 0.073 0.000 1.064 232 I HN 0.067 nan 8.210 nan 0.000 0.410 233 L N 0.504 121.807 121.223 0.134 0.000 2.141 233 L HA -0.170 4.169 4.340 -0.001 0.000 0.209 233 L C 2.536 179.513 176.870 0.179 0.000 1.094 233 L CA 1.065 56.035 54.840 0.216 0.000 0.763 233 L CB -0.645 41.533 42.059 0.198 0.000 0.908 233 L HN 0.310 nan 8.230 nan 0.000 0.437 234 E N 1.173 121.438 120.200 0.108 0.000 2.147 234 E HA -0.295 4.054 4.350 -0.001 0.000 0.199 234 E C 2.030 178.669 176.600 0.066 0.000 1.005 234 E CA 1.656 58.108 56.400 0.087 0.000 0.810 234 E CB 0.084 29.816 29.700 0.053 0.000 0.736 234 E HN 0.414 nan 8.360 nan 0.000 0.460 235 K N -0.676 119.703 120.400 -0.034 0.000 2.147 235 K HA -0.136 4.183 4.320 -0.001 0.000 0.205 235 K C 1.603 178.173 176.600 -0.049 0.000 1.049 235 K CA 1.288 57.494 56.287 -0.135 0.000 0.936 235 K CB -0.128 32.165 32.500 -0.345 0.000 0.722 235 K HN 0.190 nan 8.250 nan 0.000 0.446 236 F N -0.057 120.047 119.950 0.258 0.000 2.789 236 F HA 0.128 4.654 4.527 -0.001 0.000 0.300 236 F C 1.765 177.834 175.800 0.447 0.000 1.132 236 F CA 0.009 58.239 58.000 0.383 0.000 1.404 236 F CB 0.065 39.115 39.000 0.084 0.000 1.114 236 F HN -0.059 nan 8.300 nan 0.000 0.584 237 A N -0.985 122.083 122.820 0.414 0.000 2.345 237 A HA 0.210 4.529 4.320 -0.001 0.000 0.225 237 A C 0.951 178.655 177.584 0.201 0.000 1.243 237 A CA -0.118 52.079 52.037 0.268 0.000 0.875 237 A CB -0.259 18.861 19.000 0.200 0.000 0.929 237 A HN 0.276 nan 8.150 nan 0.000 0.502 238 Q N 0.000 119.953 119.800 0.255 0.000 2.315 238 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 238 Q CA 0.000 55.914 55.803 0.185 0.000 1.022 238 Q CB 0.000 28.819 28.738 0.134 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481