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 2why_1_A DATA FIRST_RESID 19 DATA SEQUENCE KKKIEYLDKT YEVTVPTDKI AITGSVESME DAKLLDVHPQ GAISFSGKFP DATA SEQUENCE DMFKDITDKA EPTGEKMEPN IEKILEMKPD VILASTKFPE KTLQKISTAG DATA SEQUENCE TTIPVSHISS NWKENMMLLA QLTGKEKKAK KIIADYEQDL KETKTKINDK DATA SEQUENCE AKDSKALVIR IRQGNIYIYP EQVYFNSTLY GDLGLKAPNE VKAAKAQELI DATA SEQUENCE SLEKLSEMNP DHIFVQFSDD ENADKPDALK DLEKNPIWKS LKAVKEDHVY DATA SEQUENCE VNSVDPLAQG GTAWSKVRFL KAAAEKLTQN KLA 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 19 K HA 0.000 nan 4.320 nan 0.000 0.191 19 K C 0.000 176.609 176.600 0.016 0.000 0.988 19 K CA 0.000 56.295 56.287 0.014 0.000 0.838 19 K CB 0.000 32.511 32.500 0.018 0.000 1.064 20 K N 0.608 121.021 120.400 0.021 0.000 2.371 20 K HA 0.712 5.013 4.320 -0.031 0.000 0.251 20 K C -0.622 175.999 176.600 0.036 0.000 0.934 20 K CA -0.483 55.818 56.287 0.023 0.000 0.798 20 K CB 1.323 33.834 32.500 0.019 0.000 1.204 20 K HN 0.676 nan 8.250 nan 0.000 0.427 21 K N 1.963 122.383 120.400 0.033 0.000 2.378 21 K HA 0.598 4.899 4.320 -0.031 0.000 0.288 21 K C -0.191 176.445 176.600 0.059 0.000 1.057 21 K CA -0.061 56.251 56.287 0.043 0.000 0.971 21 K CB -0.496 32.018 32.500 0.025 0.000 0.975 21 K HN 0.608 nan 8.250 nan 0.000 0.475 22 I N 2.361 122.991 120.570 0.099 0.000 2.406 22 I HA 0.234 4.386 4.170 -0.031 0.000 0.290 22 I C 0.276 176.503 176.117 0.183 0.000 0.999 22 I CA -0.719 60.655 61.300 0.124 0.000 1.124 22 I CB 1.990 40.065 38.000 0.125 0.000 1.289 22 I HN 0.756 nan 8.210 nan 0.000 0.441 23 E N 6.155 126.445 120.200 0.149 0.000 2.216 23 E HA 0.266 4.597 4.350 -0.031 0.000 0.279 23 E C -1.908 174.848 176.600 0.260 0.000 0.997 23 E CA -0.529 55.967 56.400 0.159 0.000 0.817 23 E CB 1.753 31.498 29.700 0.076 0.000 1.096 23 E HN 0.469 nan 8.360 nan 0.000 0.393 24 Y N 5.413 125.801 120.300 0.147 0.000 2.307 24 Y HA 0.206 4.737 4.550 -0.032 0.000 0.323 24 Y C -0.625 175.350 175.900 0.124 0.000 1.100 24 Y CA -0.743 57.438 58.100 0.134 0.000 1.140 24 Y CB 0.364 38.924 38.460 0.167 0.000 1.159 24 Y HN 0.642 nan 8.280 nan 0.000 0.436 25 L N 7.439 128.404 121.223 -0.430 0.000 3.823 25 L HA -0.302 4.019 4.340 -0.031 0.000 0.525 25 L C 0.379 177.150 176.870 -0.164 0.000 1.247 25 L CA 1.206 55.815 54.840 -0.386 0.000 0.776 25 L CB -0.914 40.771 42.059 -0.623 0.000 1.443 25 L HN 0.960 nan 8.230 nan 0.000 0.831 26 D N -2.134 118.211 120.400 -0.092 0.000 2.955 26 D HA -0.229 4.392 4.640 -0.031 0.000 0.226 26 D C -0.030 176.240 176.300 -0.050 0.000 1.178 26 D CA 2.101 56.068 54.000 -0.056 0.000 0.808 26 D CB -0.885 39.883 40.800 -0.054 0.000 1.099 26 D HN 0.806 nan 8.370 nan 0.000 0.421 27 K N -0.733 119.648 120.400 -0.031 0.000 2.318 27 K HA 0.740 5.041 4.320 -0.031 0.000 0.249 27 K C -0.086 176.417 176.600 -0.161 0.000 0.942 27 K CA -0.161 56.056 56.287 -0.118 0.000 0.808 27 K CB 1.491 33.933 32.500 -0.097 0.000 1.189 27 K HN 0.185 nan 8.250 nan 0.000 0.428 28 T N 1.969 116.319 114.554 -0.339 0.000 2.807 28 T HA 0.648 4.979 4.350 -0.031 0.000 0.279 28 T C -1.247 173.176 174.700 -0.462 0.000 0.993 28 T CA -0.169 61.792 62.100 -0.232 0.000 0.970 28 T CB 0.141 68.943 68.868 -0.110 0.000 0.950 28 T HN 0.437 nan 8.240 nan 0.000 0.441 29 Y N 0.040 120.365 120.300 0.041 0.000 2.391 29 Y HA 0.555 5.087 4.550 -0.030 0.000 0.341 29 Y C 0.534 176.443 175.900 0.015 0.000 0.965 29 Y CA -1.227 56.889 58.100 0.027 0.000 1.067 29 Y CB 1.047 39.523 38.460 0.027 0.000 1.199 29 Y HN 0.708 nan 8.280 nan 0.000 0.450 30 E N 2.321 122.603 120.200 0.136 0.000 2.152 30 E HA 0.648 4.979 4.350 -0.031 0.000 0.285 30 E C -1.256 175.392 176.600 0.081 0.000 1.043 30 E CA -0.464 55.986 56.400 0.083 0.000 0.839 30 E CB 1.075 30.803 29.700 0.046 0.000 1.069 30 E HN 0.472 nan 8.360 nan 0.000 0.399 31 V N 2.183 122.133 119.914 0.059 0.000 2.888 31 V HA 0.455 4.556 4.120 -0.031 0.000 0.309 31 V C 0.324 176.429 176.094 0.018 0.000 1.114 31 V CA -1.057 61.263 62.300 0.033 0.000 0.940 31 V CB 2.572 34.407 31.823 0.020 0.000 1.021 31 V HN 0.797 nan 8.190 nan 0.000 0.426 32 T N 4.264 118.823 114.554 0.009 0.000 2.751 32 T HA 0.429 4.760 4.350 -0.031 0.000 0.290 32 T C -0.162 174.537 174.700 -0.002 0.000 0.919 32 T CA 0.012 62.114 62.100 0.003 0.000 1.136 32 T CB 0.221 69.089 68.868 0.000 0.000 0.875 32 T HN 0.849 nan 8.240 nan 0.000 0.532 33 V N 2.338 122.252 119.914 0.000 0.000 2.841 33 V HA 0.803 4.905 4.120 -0.031 0.000 0.310 33 V C -2.493 173.599 176.094 -0.003 0.000 1.090 33 V CA -2.343 59.955 62.300 -0.003 0.000 0.930 33 V CB 1.529 33.351 31.823 -0.001 0.000 1.014 33 V HN 0.624 nan 8.190 nan 0.000 0.425 34 P HA 0.506 nan 4.420 nan 0.000 0.277 34 P C -0.545 176.749 177.300 -0.011 0.000 1.240 34 P CA 0.163 63.258 63.100 -0.009 0.000 0.798 34 P CB 1.606 33.301 31.700 -0.009 0.000 0.979 35 T N -1.584 112.962 114.554 -0.014 0.000 2.896 35 T HA 0.333 4.665 4.350 -0.031 0.000 0.297 35 T C 0.340 175.030 174.700 -0.016 0.000 1.108 35 T CA -0.121 61.970 62.100 -0.015 0.000 1.004 35 T CB 1.018 69.876 68.868 -0.017 0.000 1.159 35 T HN 0.407 nan 8.240 nan 0.000 0.499 36 D N 0.712 121.104 120.400 -0.014 0.000 2.407 36 D HA 0.192 4.813 4.640 -0.031 0.000 0.208 36 D C 0.531 176.823 176.300 -0.013 0.000 1.083 36 D CA -0.233 53.761 54.000 -0.010 0.000 0.844 36 D CB -0.087 40.709 40.800 -0.008 0.000 0.967 36 D HN 0.589 nan 8.370 nan 0.000 0.506 37 K N 0.653 121.043 120.400 -0.016 0.000 2.449 37 K HA 0.317 4.619 4.320 -0.031 0.000 0.237 37 K C -0.416 176.169 176.600 -0.025 0.000 1.265 37 K CA 0.020 56.297 56.287 -0.017 0.000 1.193 37 K CB -0.344 32.148 32.500 -0.014 0.000 1.515 37 K HN 0.477 nan 8.250 nan 0.000 0.259 38 I N 1.391 121.944 120.570 -0.029 0.000 2.378 38 I HA 0.258 4.409 4.170 -0.031 0.000 0.291 38 I C -0.195 175.897 176.117 -0.041 0.000 0.992 38 I CA -0.767 60.508 61.300 -0.042 0.000 1.154 38 I CB 1.826 39.796 38.000 -0.050 0.000 1.315 38 I HN 0.234 nan 8.210 nan 0.000 0.448 39 A N 8.035 130.830 122.820 -0.042 0.000 2.271 39 A HA 0.756 5.057 4.320 -0.031 0.000 0.317 39 A C -0.528 177.032 177.584 -0.040 0.000 1.245 39 A CA -0.434 51.582 52.037 -0.035 0.000 0.857 39 A CB 0.391 19.375 19.000 -0.027 0.000 1.175 39 A HN 0.685 nan 8.150 nan 0.000 0.512 40 I N 2.163 122.709 120.570 -0.041 0.000 2.321 40 I HA 0.435 4.587 4.170 -0.031 0.000 0.291 40 I C 0.329 176.438 176.117 -0.012 0.000 0.998 40 I CA -0.116 61.160 61.300 -0.039 0.000 1.227 40 I CB 1.939 39.897 38.000 -0.070 0.000 1.368 40 I HN 0.597 nan 8.210 nan 0.000 0.466 41 T N 3.538 118.112 114.554 0.032 0.000 2.912 41 T HA 0.544 4.875 4.350 -0.031 0.000 0.299 41 T C 0.777 175.591 174.700 0.190 0.000 1.052 41 T CA 0.429 62.588 62.100 0.098 0.000 0.996 41 T CB 1.514 70.448 68.868 0.110 0.000 1.070 41 T HN 0.968 nan 8.240 nan 0.000 0.465 42 G N 3.316 112.173 108.800 0.094 0.000 2.623 42 G HA2 -0.295 3.647 3.960 -0.031 0.000 0.241 42 G HA3 -0.295 3.647 3.960 -0.031 0.000 0.241 42 G C 0.728 175.514 174.900 -0.190 0.000 1.114 42 G CA 0.860 45.830 45.100 -0.217 0.000 0.682 42 G HN 1.351 nan 8.290 nan 0.000 0.524 43 S N 0.928 116.587 115.700 -0.068 0.000 3.530 43 S HA 0.447 4.898 4.470 -0.031 0.000 0.279 43 S C 1.735 176.320 174.600 -0.024 0.000 1.280 43 S CA 0.354 58.527 58.200 -0.045 0.000 0.946 43 S CB 0.431 63.620 63.200 -0.018 0.000 1.501 43 S HN 0.672 nan 8.310 nan 0.000 0.498 44 V N 4.545 124.458 119.914 -0.001 0.000 2.594 44 V HA -0.128 3.974 4.120 -0.031 0.000 0.253 44 V C 2.236 178.387 176.094 0.095 0.000 1.069 44 V CA 1.746 64.099 62.300 0.087 0.000 1.082 44 V CB -0.748 31.195 31.823 0.200 0.000 0.680 44 V HN 0.630 nan 8.190 nan 0.000 0.469 45 E N 0.634 120.873 120.200 0.065 0.000 2.070 45 E HA -0.200 4.131 4.350 -0.031 0.000 0.197 45 E C 2.427 179.077 176.600 0.083 0.000 1.004 45 E CA 1.917 58.367 56.400 0.084 0.000 0.805 45 E CB -0.470 29.271 29.700 0.069 0.000 0.744 45 E HN 0.534 nan 8.360 nan 0.000 0.451 46 S N -0.222 115.495 115.700 0.029 0.000 2.423 46 S HA -0.060 4.391 4.470 -0.031 0.000 0.231 46 S C 1.840 176.429 174.600 -0.018 0.000 1.014 46 S CA 0.841 59.038 58.200 -0.005 0.000 0.965 46 S CB -0.112 63.060 63.200 -0.048 0.000 0.785 46 S HN 0.226 nan 8.310 nan 0.000 0.495 47 M N 1.048 120.618 119.600 -0.049 0.000 2.175 47 M HA -0.094 4.367 4.480 -0.031 0.000 0.264 47 M C 2.062 178.417 176.300 0.093 0.000 1.063 47 M CA 1.290 56.490 55.300 -0.166 0.000 1.119 47 M CB -0.435 31.844 32.600 -0.535 0.000 1.377 47 M HN 0.317 nan 8.290 nan 0.000 0.415 48 E N 0.323 120.708 120.200 0.309 0.000 2.150 48 E HA -0.178 4.153 4.350 -0.031 0.000 0.193 48 E C 1.475 178.245 176.600 0.283 0.000 0.985 48 E CA 0.949 57.677 56.400 0.547 0.000 0.814 48 E CB -0.072 29.964 29.700 0.561 0.000 0.752 48 E HN 0.481 nan 8.360 nan 0.000 0.466 49 D N 0.741 121.238 120.400 0.163 0.000 2.117 49 D HA -0.095 4.526 4.640 -0.031 0.000 0.198 49 D C 1.959 178.268 176.300 0.016 0.000 0.982 49 D CA 1.155 55.208 54.000 0.088 0.000 0.828 49 D CB -0.264 40.575 40.800 0.066 0.000 0.967 49 D HN 0.127 nan 8.370 nan 0.000 0.464 50 A N 1.310 124.125 122.820 -0.007 0.000 1.908 50 A HA -0.248 4.054 4.320 -0.031 0.000 0.218 50 A C 2.085 179.613 177.584 -0.095 0.000 1.181 50 A CA 1.790 53.792 52.037 -0.058 0.000 0.627 50 A CB -0.528 18.417 19.000 -0.092 0.000 0.818 50 A HN 0.143 nan 8.150 nan 0.000 0.445 51 K N -0.356 119.994 120.400 -0.083 0.000 2.032 51 K HA -0.095 4.206 4.320 -0.031 0.000 0.209 51 K C 1.907 178.327 176.600 -0.300 0.000 1.048 51 K CA 1.599 57.753 56.287 -0.222 0.000 0.927 51 K CB -0.311 31.951 32.500 -0.396 0.000 0.712 51 K HN 0.516 nan 8.250 nan 0.000 0.441 52 L N 0.757 121.813 121.223 -0.279 0.000 2.156 52 L HA -0.116 4.206 4.340 -0.031 0.000 0.208 52 L C 2.215 179.023 176.870 -0.104 0.000 1.095 52 L CA 0.680 55.390 54.840 -0.217 0.000 0.770 52 L CB -0.187 41.791 42.059 -0.136 0.000 0.914 52 L HN 0.223 nan 8.230 nan 0.000 0.439 53 L N -0.600 120.583 121.223 -0.067 0.000 2.554 53 L HA -0.046 4.275 4.340 -0.031 0.000 0.226 53 L C 0.357 177.212 176.870 -0.025 0.000 1.137 53 L CA 0.092 54.913 54.840 -0.032 0.000 0.863 53 L CB -0.311 41.738 42.059 -0.017 0.000 0.985 53 L HN 0.273 nan 8.230 nan 0.000 0.451 54 D N 0.405 120.773 120.400 -0.052 0.000 2.699 54 D HA -0.163 4.458 4.640 -0.031 0.000 0.239 54 D C -0.576 175.772 176.300 0.080 0.000 1.136 54 D CA 0.229 54.223 54.000 -0.010 0.000 0.668 54 D CB -0.827 40.003 40.800 0.050 0.000 1.060 54 D HN -0.077 nan 8.370 nan 0.000 0.429 55 V N 2.509 122.421 119.914 -0.002 0.000 2.407 55 V HA 0.265 4.366 4.120 -0.031 0.000 0.278 55 V C 0.654 176.734 176.094 -0.023 0.000 1.037 55 V CA -0.428 61.896 62.300 0.040 0.000 0.900 55 V CB 1.641 33.456 31.823 -0.013 0.000 0.983 55 V HN 0.267 nan 8.190 nan 0.000 0.459 56 H N 6.130 125.165 119.070 -0.060 0.000 2.746 56 H HA 0.282 4.821 4.556 -0.029 0.000 0.269 56 H C -2.254 173.029 175.328 -0.074 0.000 1.248 56 H CA -1.655 54.351 56.048 -0.070 0.000 1.258 56 H CB 1.259 30.987 29.762 -0.056 0.000 1.441 56 H HN 0.507 nan 8.280 nan 0.000 0.508 57 P HA -0.011 nan 4.420 nan 0.000 0.274 57 P C 0.851 178.132 177.300 -0.032 0.000 1.237 57 P CA -0.238 62.837 63.100 -0.042 0.000 0.793 57 P CB 1.655 33.305 31.700 -0.084 0.000 0.977 58 Q N 1.212 121.000 119.800 -0.021 0.000 2.084 58 Q HA -0.023 4.299 4.340 -0.031 0.000 0.202 58 Q C 0.600 176.596 176.000 -0.006 0.000 0.978 58 Q CA 1.438 57.235 55.803 -0.009 0.000 0.844 58 Q CB -0.313 28.420 28.738 -0.007 0.000 0.898 58 Q HN 0.684 nan 8.270 nan 0.000 0.426 59 G N -0.424 108.366 108.800 -0.018 0.000 2.590 59 G HA2 0.674 4.615 3.960 -0.031 0.000 0.310 59 G HA3 0.674 4.615 3.960 -0.031 0.000 0.310 59 G C -1.664 173.220 174.900 -0.027 0.000 1.347 59 G CA -0.088 45.012 45.100 0.000 0.000 0.963 59 G HN 0.329 nan 8.290 nan 0.000 0.494 60 A N 1.821 124.645 122.820 0.007 0.000 2.527 60 A HA 0.805 5.106 4.320 -0.031 0.000 0.293 60 A C -0.441 177.220 177.584 0.128 0.000 1.117 60 A CA -0.786 51.234 52.037 -0.029 0.000 0.723 60 A CB 1.099 19.947 19.000 -0.253 0.000 1.313 60 A HN 0.710 nan 8.150 nan 0.000 0.411 61 I N 2.090 122.683 120.570 0.038 0.000 2.556 61 I HA 0.208 4.359 4.170 -0.031 0.000 0.284 61 I C 0.934 177.069 176.117 0.031 0.000 1.114 61 I CA 0.194 61.450 61.300 -0.073 0.000 1.418 61 I CB 1.217 39.034 38.000 -0.305 0.000 1.394 61 I HN 0.698 nan 8.210 nan 0.000 0.552 62 S N 5.815 121.440 115.700 -0.125 0.000 2.616 62 S HA 0.626 5.078 4.470 -0.031 0.000 0.277 62 S C -0.749 173.643 174.600 -0.348 0.000 1.234 62 S CA -0.648 57.475 58.200 -0.128 0.000 1.028 62 S CB 1.085 64.151 63.200 -0.223 0.000 0.988 62 S HN 0.316 nan 8.310 nan 0.000 0.522 63 F N 0.753 120.718 119.950 0.024 0.000 2.434 63 F HA 0.463 4.979 4.527 -0.018 0.000 0.355 63 F C 0.829 176.626 175.800 -0.004 0.000 1.115 63 F CA -0.812 57.207 58.000 0.033 0.000 1.010 63 F CB 1.123 40.178 39.000 0.092 0.000 1.234 63 F HN 0.759 nan 8.300 nan 0.000 0.439 64 S N 1.966 117.720 115.700 0.090 0.000 3.549 64 S HA -0.122 4.330 4.470 -0.031 0.000 0.366 64 S C 1.329 175.931 174.600 0.003 0.000 1.012 64 S CA 0.894 59.117 58.200 0.037 0.000 1.141 64 S CB -1.504 61.728 63.200 0.053 0.000 0.910 64 S HN 1.705 nan 8.310 nan 0.000 0.471 65 G N 0.201 108.976 108.800 -0.042 0.000 2.184 65 G HA2 -0.354 3.587 3.960 -0.031 0.000 0.264 65 G HA3 -0.354 3.587 3.960 -0.031 0.000 0.264 65 G C -0.169 174.638 174.900 -0.154 0.000 0.975 65 G CA 1.002 46.044 45.100 -0.097 0.000 0.642 65 G HN 1.153 nan 8.290 nan 0.000 0.536 66 K N -1.231 119.106 120.400 -0.105 0.000 2.433 66 K HA 0.799 5.101 4.320 -0.031 0.000 0.252 66 K C -1.082 175.491 176.600 -0.045 0.000 1.015 66 K CA -1.378 54.821 56.287 -0.147 0.000 0.860 66 K CB 1.266 33.759 32.500 -0.012 0.000 1.359 66 K HN -0.043 nan 8.250 nan 0.000 0.452 67 F N 1.414 121.477 119.950 0.188 0.000 2.391 67 F HA 0.353 4.859 4.527 -0.034 0.000 0.359 67 F C -2.100 173.822 175.800 0.204 0.000 1.122 67 F CA -2.478 55.672 58.000 0.250 0.000 1.120 67 F CB 0.735 39.850 39.000 0.192 0.000 1.142 67 F HN 0.328 nan 8.300 nan 0.000 0.483 68 P HA -0.015 nan 4.420 nan 0.000 0.266 68 P C 0.497 177.877 177.300 0.133 0.000 1.193 68 P CA 0.185 63.376 63.100 0.152 0.000 0.770 68 P CB 0.803 32.486 31.700 -0.028 0.000 0.836 69 D N 2.007 122.443 120.400 0.061 0.000 2.149 69 D HA -0.210 4.411 4.640 -0.031 0.000 0.194 69 D C 1.713 178.019 176.300 0.009 0.000 1.001 69 D CA 1.717 55.744 54.000 0.045 0.000 0.849 69 D CB -0.500 40.313 40.800 0.021 0.000 0.939 69 D HN 0.538 nan 8.370 nan 0.000 0.449 70 M N -2.016 117.535 119.600 -0.083 0.000 2.446 70 M HA -0.052 4.409 4.480 -0.031 0.000 0.263 70 M C 0.886 177.061 176.300 -0.208 0.000 1.066 70 M CA 1.353 56.569 55.300 -0.141 0.000 1.087 70 M CB -0.234 32.242 32.600 -0.206 0.000 1.406 70 M HN -0.159 nan 8.290 nan 0.000 0.459 71 F N 0.791 120.782 119.950 0.069 0.000 2.678 71 F HA 0.338 4.859 4.527 -0.010 0.000 0.305 71 F C 1.819 177.587 175.800 -0.054 0.000 1.090 71 F CA -0.121 57.879 58.000 0.001 0.000 1.272 71 F CB -0.171 38.844 39.000 0.025 0.000 1.060 71 F HN 0.052 nan 8.300 nan 0.000 0.576 72 K N 0.728 121.212 120.400 0.141 0.000 2.281 72 K HA -0.165 4.136 4.320 -0.031 0.000 0.203 72 K C 1.497 178.114 176.600 0.028 0.000 1.046 72 K CA 1.546 57.891 56.287 0.097 0.000 0.938 72 K CB -0.301 32.265 32.500 0.110 0.000 0.737 72 K HN 0.377 nan 8.250 nan 0.000 0.458 73 D N 0.937 121.335 120.400 -0.004 0.000 2.269 73 D HA -0.148 4.474 4.640 -0.031 0.000 0.208 73 D C 1.628 177.814 176.300 -0.190 0.000 0.963 73 D CA 0.908 54.886 54.000 -0.038 0.000 0.864 73 D CB -0.152 40.619 40.800 -0.048 0.000 0.936 73 D HN 0.466 nan 8.370 nan 0.000 0.505 74 I N -1.983 118.418 120.570 -0.282 0.000 4.082 74 I HA 0.198 4.350 4.170 -0.031 0.000 0.337 74 I C 1.366 177.267 176.117 -0.361 0.000 1.352 74 I CA 0.053 61.001 61.300 -0.587 0.000 1.097 74 I CB 0.469 38.182 38.000 -0.478 0.000 1.048 74 I HN -0.162 nan 8.210 nan 0.000 0.393 75 T N -2.516 111.876 114.554 -0.270 0.000 3.105 75 T HA 0.073 4.405 4.350 -0.031 0.000 0.253 75 T C 1.294 175.887 174.700 -0.178 0.000 1.047 75 T CA 0.334 62.181 62.100 -0.420 0.000 0.944 75 T CB -0.471 67.820 68.868 -0.963 0.000 1.016 75 T HN 0.488 nan 8.240 nan 0.000 0.544 76 D N 2.632 123.023 120.400 -0.015 0.000 2.178 76 D HA -0.163 4.459 4.640 -0.031 0.000 0.201 76 D C 1.457 177.800 176.300 0.072 0.000 0.980 76 D CA 1.043 55.086 54.000 0.071 0.000 0.842 76 D CB -0.193 40.679 40.800 0.119 0.000 0.948 76 D HN 0.442 nan 8.370 nan 0.000 0.472 77 K N -0.156 120.285 120.400 0.070 0.000 2.358 77 K HA 0.424 4.725 4.320 -0.031 0.000 0.197 77 K C 0.356 176.973 176.600 0.029 0.000 1.025 77 K CA -0.119 56.198 56.287 0.050 0.000 1.104 77 K CB 1.206 33.738 32.500 0.053 0.000 0.855 77 K HN 0.126 nan 8.250 nan 0.000 0.531 78 A N 1.693 124.511 122.820 -0.004 0.000 2.303 78 A HA 0.340 4.641 4.320 -0.031 0.000 0.317 78 A C -0.621 177.038 177.584 0.125 0.000 1.149 78 A CA -0.560 51.470 52.037 -0.012 0.000 0.822 78 A CB 0.627 19.509 19.000 -0.197 0.000 1.131 78 A HN 0.130 nan 8.150 nan 0.000 0.493 79 E N 1.456 121.736 120.200 0.133 0.000 2.214 79 E HA 0.408 4.740 4.350 -0.031 0.000 0.274 79 E C -2.593 174.160 176.600 0.255 0.000 0.977 79 E CA -1.911 54.600 56.400 0.185 0.000 0.827 79 E CB 1.083 30.839 29.700 0.093 0.000 1.130 79 E HN 0.384 nan 8.360 nan 0.000 0.394 80 P HA -0.027 nan 4.420 nan 0.000 0.271 80 P C 0.509 177.860 177.300 0.084 0.000 1.220 80 P CA 0.040 63.258 63.100 0.198 0.000 0.768 80 P CB 0.638 32.328 31.700 -0.018 0.000 0.848 81 T N 0.057 114.652 114.554 0.068 0.000 3.088 81 T HA 0.367 4.698 4.350 -0.031 0.000 0.259 81 T C 0.838 175.535 174.700 -0.006 0.000 1.122 81 T CA 0.449 62.561 62.100 0.019 0.000 1.095 81 T CB -0.647 68.229 68.868 0.012 0.000 0.930 81 T HN 0.702 nan 8.240 nan 0.000 0.508 82 G N 0.474 109.261 108.800 -0.022 0.000 2.354 82 G HA2 0.154 4.095 3.960 -0.031 0.000 0.582 82 G HA3 0.154 4.095 3.960 -0.031 0.000 0.582 82 G C -1.447 173.396 174.900 -0.096 0.000 1.316 82 G CA -1.013 44.057 45.100 -0.049 0.000 0.995 82 G HN 0.200 nan 8.290 nan 0.000 0.573 83 E N 0.153 120.289 120.200 -0.106 0.000 2.409 83 E HA 0.116 4.447 4.350 -0.031 0.000 0.257 83 E C 1.573 178.074 176.600 -0.165 0.000 1.150 83 E CA -0.035 56.264 56.400 -0.168 0.000 0.942 83 E CB 1.007 30.637 29.700 -0.117 0.000 0.979 83 E HN 0.685 nan 8.360 nan 0.000 0.447 84 K N 1.351 121.592 120.400 -0.264 0.000 2.034 84 K HA -0.187 4.114 4.320 -0.031 0.000 0.214 84 K C 1.483 178.021 176.600 -0.104 0.000 1.051 84 K CA 1.825 57.973 56.287 -0.232 0.000 0.931 84 K CB 0.009 32.354 32.500 -0.259 0.000 0.715 84 K HN 0.401 nan 8.250 nan 0.000 0.446 85 M N -0.005 119.553 119.600 -0.071 0.000 2.453 85 M HA 0.070 4.532 4.480 -0.031 0.000 0.239 85 M C 0.172 176.567 176.300 0.157 0.000 1.151 85 M CA 0.285 55.602 55.300 0.028 0.000 0.989 85 M CB 1.438 34.007 32.600 -0.052 0.000 1.548 85 M HN 0.189 nan 8.290 nan 0.000 0.479 86 E N 1.969 122.224 120.200 0.091 0.000 3.666 86 E HA 0.300 4.631 4.350 -0.031 0.000 0.230 86 E C -2.883 173.730 176.600 0.022 0.000 1.235 86 E CA -1.797 54.631 56.400 0.047 0.000 1.096 86 E CB -0.196 29.505 29.700 0.001 0.000 1.287 86 E HN 0.106 nan 8.360 nan 0.000 0.406 87 P HA 0.051 nan 4.420 nan 0.000 0.268 87 P C -0.469 176.806 177.300 -0.042 0.000 1.204 87 P CA -0.246 62.842 63.100 -0.020 0.000 0.768 87 P CB 0.732 32.374 31.700 -0.097 0.000 0.842 88 N N 4.246 122.926 118.700 -0.034 0.000 2.555 88 N HA 0.044 4.765 4.740 -0.031 0.000 0.244 88 N C 1.260 176.747 175.510 -0.038 0.000 1.114 88 N CA -0.290 52.740 53.050 -0.033 0.000 0.963 88 N CB -0.011 38.461 38.487 -0.025 0.000 1.276 88 N HN 0.173 nan 8.380 nan 0.000 0.510 89 I N 2.703 123.243 120.570 -0.049 0.000 2.361 89 I HA -0.221 3.930 4.170 -0.031 0.000 0.251 89 I C 2.474 178.569 176.117 -0.037 0.000 1.133 89 I CA 1.272 62.541 61.300 -0.053 0.000 1.413 89 I CB -1.541 36.422 38.000 -0.062 0.000 1.073 89 I HN 0.610 nan 8.210 nan 0.000 0.424 90 E N 1.532 121.714 120.200 -0.030 0.000 2.077 90 E HA -0.244 4.088 4.350 -0.031 0.000 0.193 90 E C 2.482 179.071 176.600 -0.018 0.000 0.989 90 E CA 2.041 58.428 56.400 -0.022 0.000 0.800 90 E CB -0.860 28.828 29.700 -0.019 0.000 0.746 90 E HN 0.617 nan 8.360 nan 0.000 0.452 91 K N 0.574 120.964 120.400 -0.017 0.000 2.057 91 K HA 0.137 4.438 4.320 -0.031 0.000 0.206 91 K C 2.299 178.893 176.600 -0.010 0.000 1.050 91 K CA 1.294 57.575 56.287 -0.010 0.000 0.935 91 K CB -0.722 31.774 32.500 -0.006 0.000 0.715 91 K HN 0.522 nan 8.250 nan 0.000 0.439 92 I N 0.462 121.022 120.570 -0.018 0.000 2.286 92 I HA -0.221 3.931 4.170 -0.031 0.000 0.248 92 I C 2.549 178.654 176.117 -0.020 0.000 1.115 92 I CA 1.023 62.311 61.300 -0.020 0.000 1.392 92 I CB -0.212 37.768 38.000 -0.033 0.000 1.065 92 I HN 0.203 nan 8.210 nan 0.000 0.418 93 L N 0.458 121.668 121.223 -0.021 0.000 2.017 93 L HA -0.251 4.070 4.340 -0.031 0.000 0.208 93 L C 2.559 179.421 176.870 -0.013 0.000 1.073 93 L CA 1.553 56.382 54.840 -0.018 0.000 0.745 93 L CB -0.528 41.519 42.059 -0.019 0.000 0.894 93 L HN 0.217 nan 8.230 nan 0.000 0.432 94 E N -0.271 119.923 120.200 -0.010 0.000 2.147 94 E HA -0.296 4.036 4.350 -0.031 0.000 0.199 94 E C 2.235 178.832 176.600 -0.004 0.000 1.005 94 E CA 1.727 58.123 56.400 -0.006 0.000 0.810 94 E CB -0.056 29.642 29.700 -0.003 0.000 0.736 94 E HN 0.433 nan 8.360 nan 0.000 0.460 95 M N -0.521 119.077 119.600 -0.005 0.000 2.319 95 M HA -0.028 4.433 4.480 -0.031 0.000 0.265 95 M C 1.165 177.461 176.300 -0.007 0.000 1.068 95 M CA 1.222 56.520 55.300 -0.004 0.000 1.118 95 M CB -0.036 32.562 32.600 -0.004 0.000 1.395 95 M HN 0.011 nan 8.290 nan 0.000 0.435 96 K N 0.617 121.012 120.400 -0.009 0.000 3.689 96 K HA -0.146 4.155 4.320 -0.031 0.000 0.276 96 K C -2.711 173.883 176.600 -0.011 0.000 0.932 96 K CA 0.828 57.109 56.287 -0.010 0.000 0.758 96 K CB -3.205 29.290 32.500 -0.008 0.000 1.500 96 K HN 0.427 nan 8.250 nan 0.000 0.448 97 P HA 0.298 nan 4.420 nan 0.000 0.274 97 P C -0.196 177.093 177.300 -0.018 0.000 1.231 97 P CA -0.224 62.865 63.100 -0.018 0.000 0.790 97 P CB 0.961 32.647 31.700 -0.024 0.000 0.951 98 D N -0.237 120.152 120.400 -0.019 0.000 2.183 98 D HA -0.003 4.619 4.640 -0.031 0.000 0.203 98 D C 0.447 176.733 176.300 -0.023 0.000 0.969 98 D CA 1.251 55.241 54.000 -0.017 0.000 0.842 98 D CB 0.201 40.992 40.800 -0.016 0.000 0.957 98 D HN 0.094 nan 8.370 nan 0.000 0.484 99 V N 0.287 120.178 119.914 -0.037 0.000 2.969 99 V HA 0.351 4.452 4.120 -0.031 0.000 0.304 99 V C -1.668 174.387 176.094 -0.066 0.000 1.192 99 V CA -0.826 61.439 62.300 -0.058 0.000 0.962 99 V CB 2.288 34.063 31.823 -0.080 0.000 1.045 99 V HN -0.165 nan 8.190 nan 0.000 0.428 100 I N 6.509 127.035 120.570 -0.075 0.000 2.362 100 I HA 0.436 4.588 4.170 -0.031 0.000 0.289 100 I C -0.494 175.568 176.117 -0.092 0.000 0.994 100 I CA -0.503 60.756 61.300 -0.068 0.000 1.158 100 I CB 1.707 39.675 38.000 -0.054 0.000 1.315 100 I HN 0.381 nan 8.210 nan 0.000 0.451 101 L N 6.700 127.873 121.223 -0.083 0.000 2.270 101 L HA 0.538 4.859 4.340 -0.031 0.000 0.286 101 L C 0.604 177.462 176.870 -0.020 0.000 1.059 101 L CA -0.131 54.652 54.840 -0.095 0.000 0.839 101 L CB 0.770 42.764 42.059 -0.109 0.000 1.221 101 L HN 0.728 nan 8.230 nan 0.000 0.431 102 A N 2.945 125.775 122.820 0.016 0.000 2.517 102 A HA 0.746 5.048 4.320 -0.031 0.000 0.280 102 A C -0.079 177.599 177.584 0.157 0.000 1.353 102 A CA -0.372 51.764 52.037 0.164 0.000 0.907 102 A CB 1.415 20.514 19.000 0.164 0.000 1.495 102 A HN 0.489 nan 8.150 nan 0.000 0.506 103 S N -2.319 113.535 115.700 0.256 0.000 2.542 103 S HA 0.442 4.894 4.470 -0.031 0.000 0.293 103 S C 0.845 175.526 174.600 0.135 0.000 1.089 103 S CA 0.210 58.448 58.200 0.064 0.000 0.961 103 S CB 1.226 64.283 63.200 -0.239 0.000 1.062 103 S HN 1.130 nan 8.310 nan 0.000 0.483 104 T N 1.471 116.109 114.554 0.140 0.000 3.098 104 T HA 0.076 4.407 4.350 -0.031 0.000 0.266 104 T C 1.055 175.792 174.700 0.061 0.000 1.145 104 T CA 0.742 62.950 62.100 0.180 0.000 1.092 104 T CB -0.308 68.740 68.868 0.299 0.000 0.908 104 T HN 0.643 nan 8.240 nan 0.000 0.526 105 K N -0.162 120.155 120.400 -0.138 0.000 2.426 105 K HA 0.226 4.527 4.320 -0.031 0.000 0.193 105 K C -0.264 176.222 176.600 -0.191 0.000 1.028 105 K CA -0.198 55.903 56.287 -0.309 0.000 1.047 105 K CB 0.028 32.238 32.500 -0.482 0.000 0.821 105 K HN 0.314 nan 8.250 nan 0.000 0.513 106 F N 2.352 122.266 119.950 -0.060 0.000 2.506 106 F HA 0.116 4.625 4.527 -0.029 0.000 0.351 106 F C -1.711 174.071 175.800 -0.029 0.000 1.136 106 F CA -2.603 55.370 58.000 -0.044 0.000 1.298 106 F CB -0.179 38.804 39.000 -0.029 0.000 1.145 106 F HN -0.141 nan 8.300 nan 0.000 0.593 107 P HA -0.044 nan 4.420 nan 0.000 0.265 107 P C 0.522 177.877 177.300 0.092 0.000 1.187 107 P CA 0.168 63.333 63.100 0.108 0.000 0.766 107 P CB 0.624 32.371 31.700 0.078 0.000 0.820 108 E N 3.636 123.874 120.200 0.063 0.000 2.085 108 E HA -0.242 4.089 4.350 -0.031 0.000 0.194 108 E C 1.290 177.899 176.600 0.015 0.000 0.994 108 E CA 1.826 58.254 56.400 0.047 0.000 0.801 108 E CB -0.336 29.388 29.700 0.040 0.000 0.743 108 E HN 0.311 nan 8.360 nan 0.000 0.453 109 K N -0.634 119.770 120.400 0.006 0.000 2.097 109 K HA -0.091 4.210 4.320 -0.031 0.000 0.206 109 K C 2.197 178.768 176.600 -0.049 0.000 1.049 109 K CA 1.665 57.943 56.287 -0.015 0.000 0.933 109 K CB -0.277 32.217 32.500 -0.010 0.000 0.717 109 K HN 0.195 nan 8.250 nan 0.000 0.442 110 T N 2.152 116.668 114.554 -0.063 0.000 2.821 110 T HA -0.052 4.279 4.350 -0.031 0.000 0.267 110 T C 1.943 176.478 174.700 -0.275 0.000 1.046 110 T CA 0.784 62.783 62.100 -0.168 0.000 1.139 110 T CB -0.104 68.665 68.868 -0.165 0.000 0.871 110 T HN 0.109 nan 8.240 nan 0.000 0.454 111 L N 0.843 121.956 121.223 -0.183 0.000 2.046 111 L HA -0.136 4.186 4.340 -0.031 0.000 0.208 111 L C 3.050 179.861 176.870 -0.098 0.000 1.077 111 L CA 1.107 55.859 54.840 -0.147 0.000 0.747 111 L CB -0.512 41.544 42.059 -0.004 0.000 0.896 111 L HN 0.210 nan 8.230 nan 0.000 0.432 112 Q N 0.256 120.019 119.800 -0.061 0.000 2.096 112 Q HA -0.245 4.076 4.340 -0.031 0.000 0.204 112 Q C 2.565 178.528 176.000 -0.062 0.000 0.982 112 Q CA 2.332 58.110 55.803 -0.042 0.000 0.850 112 Q CB -0.377 28.346 28.738 -0.025 0.000 0.901 112 Q HN 0.596 nan 8.270 nan 0.000 0.422 113 K N 1.103 121.450 120.400 -0.089 0.000 2.057 113 K HA -0.073 4.229 4.320 -0.031 0.000 0.206 113 K C 1.987 178.523 176.600 -0.107 0.000 1.050 113 K CA 1.273 57.506 56.287 -0.091 0.000 0.935 113 K CB -0.971 31.468 32.500 -0.101 0.000 0.715 113 K HN 0.233 nan 8.250 nan 0.000 0.439 114 I N 2.106 122.580 120.570 -0.159 0.000 2.208 114 I HA -0.287 3.865 4.170 -0.031 0.000 0.245 114 I C 2.741 178.802 176.117 -0.093 0.000 1.097 114 I CA 1.933 63.138 61.300 -0.158 0.000 1.363 114 I CB -0.244 37.609 38.000 -0.245 0.000 1.051 114 I HN 0.515 nan 8.210 nan 0.000 0.413 115 S N -0.202 115.456 115.700 -0.070 0.000 2.507 115 S HA -0.147 4.304 4.470 -0.031 0.000 0.235 115 S C 1.949 176.533 174.600 -0.027 0.000 0.988 115 S CA 1.206 59.386 58.200 -0.034 0.000 0.944 115 S CB -1.079 62.115 63.200 -0.010 0.000 0.762 115 S HN 0.620 nan 8.310 nan 0.000 0.526 116 T N -1.184 113.349 114.554 -0.036 0.000 2.962 116 T HA 0.247 4.578 4.350 -0.031 0.000 0.270 116 T C 1.642 176.326 174.700 -0.027 0.000 1.088 116 T CA 0.753 62.836 62.100 -0.028 0.000 1.127 116 T CB -0.450 68.399 68.868 -0.032 0.000 0.883 116 T HN 0.540 nan 8.240 nan 0.000 0.493 117 A N 0.521 123.320 122.820 -0.034 0.000 2.275 117 A HA 0.709 5.010 4.320 -0.031 0.000 0.212 117 A C 1.193 178.763 177.584 -0.024 0.000 1.201 117 A CA 0.294 52.313 52.037 -0.030 0.000 0.843 117 A CB -0.304 18.674 19.000 -0.038 0.000 0.873 117 A HN 1.083 nan 8.150 nan 0.000 0.492 118 G N -2.092 106.695 108.800 -0.021 0.000 2.359 118 G HA2 0.316 4.257 3.960 -0.031 0.000 0.293 118 G HA3 0.316 4.257 3.960 -0.031 0.000 0.293 118 G C -0.653 174.243 174.900 -0.006 0.000 1.300 118 G CA -0.262 44.831 45.100 -0.013 0.000 0.888 118 G HN 0.203 nan 8.290 nan 0.000 0.541 119 T N 1.745 116.301 114.554 0.003 0.000 2.831 119 T HA 0.456 4.788 4.350 -0.031 0.000 0.291 119 T C 0.155 174.846 174.700 -0.016 0.000 0.981 119 T CA 0.862 62.975 62.100 0.022 0.000 1.174 119 T CB 0.301 69.190 68.868 0.035 0.000 0.929 119 T HN 0.643 nan 8.240 nan 0.000 0.532 120 T N 4.775 119.329 114.554 -0.000 0.000 2.812 120 T HA 0.531 4.863 4.350 -0.031 0.000 0.282 120 T C 0.056 174.693 174.700 -0.106 0.000 0.990 120 T CA -0.562 61.509 62.100 -0.047 0.000 0.960 120 T CB 0.684 69.542 68.868 -0.018 0.000 0.948 120 T HN 0.439 nan 8.240 nan 0.000 0.438 121 I N 5.234 125.658 120.570 -0.243 0.000 2.382 121 I HA 0.311 4.462 4.170 -0.031 0.000 0.285 121 I C -2.447 173.584 176.117 -0.144 0.000 1.007 121 I CA -2.726 58.326 61.300 -0.413 0.000 1.142 121 I CB 1.985 39.543 38.000 -0.736 0.000 1.289 121 I HN 0.280 nan 8.210 nan 0.000 0.453 122 P HA 0.116 nan 4.420 nan 0.000 0.274 122 P C -0.279 177.124 177.300 0.172 0.000 1.291 122 P CA -0.147 63.027 63.100 0.124 0.000 0.815 122 P CB 0.572 32.380 31.700 0.181 0.000 0.897 123 V N 3.536 123.504 119.914 0.091 0.000 2.555 123 V HA 0.083 4.184 4.120 -0.031 0.000 0.286 123 V C 1.105 177.322 176.094 0.205 0.000 1.044 123 V CA -0.025 62.348 62.300 0.121 0.000 1.026 123 V CB 0.960 32.774 31.823 -0.015 0.000 0.981 123 V HN 0.519 nan 8.190 nan 0.000 0.480 124 S N 3.684 119.556 115.700 0.287 0.000 2.533 124 S HA 0.037 4.488 4.470 -0.031 0.000 0.282 124 S C 1.196 175.875 174.600 0.132 0.000 1.304 124 S CA -0.414 57.891 58.200 0.175 0.000 1.063 124 S CB 0.071 63.326 63.200 0.091 0.000 0.881 124 S HN 0.949 nan 8.310 nan 0.000 0.493 125 H N 4.520 123.614 119.070 0.041 0.000 2.539 125 H HA 0.237 4.773 4.556 -0.032 0.000 0.269 125 H C 0.006 175.344 175.328 0.018 0.000 0.980 125 H CA -0.388 55.665 56.048 0.008 0.000 1.152 125 H CB -0.180 29.566 29.762 -0.026 0.000 1.407 125 H HN 0.372 nan 8.280 nan 0.000 0.564 126 I N 2.509 122.880 120.570 -0.332 0.000 2.379 126 I HA 0.004 4.155 4.170 -0.031 0.000 0.290 126 I C 1.067 177.157 176.117 -0.045 0.000 1.063 126 I CA 0.018 61.185 61.300 -0.223 0.000 1.351 126 I CB 1.161 39.035 38.000 -0.211 0.000 1.410 126 I HN 0.129 nan 8.210 nan 0.000 0.505 127 S N 3.773 119.465 115.700 -0.013 0.000 2.442 127 S HA -0.131 4.320 4.470 -0.031 0.000 0.236 127 S C 1.867 176.556 174.600 0.148 0.000 1.007 127 S CA 1.405 59.624 58.200 0.032 0.000 0.965 127 S CB -0.066 63.105 63.200 -0.049 0.000 0.773 127 S HN 0.840 nan 8.310 nan 0.000 0.504 128 S N 1.934 117.706 115.700 0.121 0.000 2.507 128 S HA -0.016 4.435 4.470 -0.031 0.000 0.235 128 S C 0.900 175.593 174.600 0.154 0.000 0.988 128 S CA 0.657 58.965 58.200 0.180 0.000 0.944 128 S CB -0.538 62.720 63.200 0.096 0.000 0.762 128 S HN 0.602 nan 8.310 nan 0.000 0.526 129 N N 1.108 119.870 118.700 0.105 0.000 2.268 129 N HA 0.124 4.845 4.740 -0.031 0.000 0.204 129 N C 1.301 176.852 175.510 0.069 0.000 1.124 129 N CA 0.180 53.250 53.050 0.034 0.000 0.838 129 N CB -0.002 38.491 38.487 0.010 0.000 0.994 129 N HN 0.689 nan 8.380 nan 0.000 0.489 130 W N 1.704 122.998 121.300 -0.011 0.000 2.342 130 W HA -0.134 4.512 4.660 -0.023 0.000 0.297 130 W C 0.905 177.431 176.519 0.013 0.000 1.213 130 W CA 0.702 58.040 57.345 -0.012 0.000 1.251 130 W CB -0.631 28.790 29.460 -0.066 0.000 1.136 130 W HN -0.009 nan 8.180 nan 0.000 0.526 131 K N 0.669 120.543 120.400 -0.876 0.000 2.057 131 K HA -0.161 4.140 4.320 -0.031 0.000 0.206 131 K C 1.890 178.319 176.600 -0.285 0.000 1.050 131 K CA 2.087 57.897 56.287 -0.795 0.000 0.935 131 K CB -0.205 31.738 32.500 -0.928 0.000 0.715 131 K HN -0.036 nan 8.250 nan 0.000 0.439 132 E N 0.858 120.961 120.200 -0.162 0.000 2.110 132 E HA -0.145 4.187 4.350 -0.031 0.000 0.193 132 E C 1.642 178.355 176.600 0.188 0.000 0.988 132 E CA 1.066 57.479 56.400 0.020 0.000 0.804 132 E CB -0.175 29.526 29.700 0.000 0.000 0.745 132 E HN 0.222 nan 8.360 nan 0.000 0.458 133 N N 0.002 118.806 118.700 0.174 0.000 2.120 133 N HA -0.137 4.584 4.740 -0.031 0.000 0.188 133 N C 1.710 177.242 175.510 0.037 0.000 1.024 133 N CA 1.166 54.303 53.050 0.145 0.000 0.852 133 N CB -0.260 38.312 38.487 0.142 0.000 1.003 133 N HN 0.218 nan 8.380 nan 0.000 0.424 134 M N -0.326 119.294 119.600 0.034 0.000 2.132 134 M HA -0.023 4.439 4.480 -0.031 0.000 0.263 134 M C 1.460 177.755 176.300 -0.009 0.000 1.065 134 M CA 1.210 56.523 55.300 0.020 0.000 1.122 134 M CB 0.081 32.707 32.600 0.042 0.000 1.365 134 M HN -0.036 nan 8.290 nan 0.000 0.411 135 M N 0.046 119.634 119.600 -0.019 0.000 2.229 135 M HA -0.099 4.362 4.480 -0.031 0.000 0.264 135 M C 2.130 178.427 176.300 -0.005 0.000 1.063 135 M CA 1.147 56.439 55.300 -0.014 0.000 1.114 135 M CB -1.518 31.071 32.600 -0.019 0.000 1.387 135 M HN 0.420 nan 8.290 nan 0.000 0.420 136 L N 0.758 121.976 121.223 -0.008 0.000 1.970 136 L HA -0.172 4.149 4.340 -0.031 0.000 0.212 136 L C 2.229 179.040 176.870 -0.098 0.000 1.071 136 L CA 1.720 56.511 54.840 -0.082 0.000 0.751 136 L CB -1.180 40.701 42.059 -0.298 0.000 0.889 136 L HN 0.223 nan 8.230 nan 0.000 0.432 137 L N -0.071 121.097 121.223 -0.093 0.000 2.083 137 L HA -0.079 4.242 4.340 -0.031 0.000 0.209 137 L C 2.484 179.327 176.870 -0.045 0.000 1.083 137 L CA 2.029 56.824 54.840 -0.075 0.000 0.752 137 L CB -1.154 40.870 42.059 -0.058 0.000 0.899 137 L HN 0.354 nan 8.230 nan 0.000 0.433 138 A N -1.221 121.581 122.820 -0.030 0.000 1.902 138 A HA -0.255 4.046 4.320 -0.031 0.000 0.217 138 A C 2.192 179.767 177.584 -0.016 0.000 1.181 138 A CA 1.753 53.779 52.037 -0.017 0.000 0.623 138 A CB -0.554 18.439 19.000 -0.011 0.000 0.818 138 A HN 0.622 nan 8.150 nan 0.000 0.443 139 Q N -0.479 119.311 119.800 -0.016 0.000 2.124 139 Q HA -0.076 4.245 4.340 -0.031 0.000 0.202 139 Q C 1.972 177.963 176.000 -0.015 0.000 0.977 139 Q CA 1.357 57.154 55.803 -0.009 0.000 0.850 139 Q CB -0.322 28.417 28.738 0.002 0.000 0.901 139 Q HN 0.681 nan 8.270 nan 0.000 0.429 140 L N -0.053 121.151 121.223 -0.031 0.000 2.201 140 L HA -0.104 4.218 4.340 -0.031 0.000 0.212 140 L C 2.055 178.910 176.870 -0.025 0.000 1.105 140 L CA 1.397 56.216 54.840 -0.035 0.000 0.775 140 L CB -0.236 41.786 42.059 -0.060 0.000 0.913 140 L HN 0.361 nan 8.230 nan 0.000 0.440 141 T N -5.128 109.413 114.554 -0.021 0.000 3.040 141 T HA 0.317 4.648 4.350 -0.031 0.000 0.266 141 T C 1.218 175.913 174.700 -0.010 0.000 1.005 141 T CA 0.293 62.385 62.100 -0.015 0.000 0.906 141 T CB 0.874 69.734 68.868 -0.013 0.000 1.082 141 T HN 0.319 nan 8.240 nan 0.000 0.531 142 G N 2.239 111.034 108.800 -0.009 0.000 2.198 142 G HA2 -0.243 3.699 3.960 -0.031 0.000 0.257 142 G HA3 -0.243 3.699 3.960 -0.031 0.000 0.257 142 G C 0.170 175.067 174.900 -0.004 0.000 1.042 142 G CA 0.231 45.327 45.100 -0.006 0.000 0.791 142 G HN 0.587 nan 8.290 nan 0.000 0.502 143 K N -0.636 119.761 120.400 -0.005 0.000 2.896 143 K HA 0.274 4.576 4.320 -0.031 0.000 0.210 143 K C 1.244 177.843 176.600 -0.001 0.000 1.116 143 K CA -0.108 56.178 56.287 -0.002 0.000 1.050 143 K CB 0.544 33.042 32.500 -0.002 0.000 0.812 143 K HN 0.283 nan 8.250 nan 0.000 0.462 144 E N 1.462 121.661 120.200 -0.002 0.000 2.058 144 E HA -0.258 4.073 4.350 -0.031 0.000 0.194 144 E C 2.439 179.040 176.600 0.001 0.000 0.997 144 E CA 2.212 58.611 56.400 -0.002 0.000 0.801 144 E CB -0.166 29.532 29.700 -0.002 0.000 0.746 144 E HN 0.381 nan 8.360 nan 0.000 0.450 145 K N 1.562 121.963 120.400 0.003 0.000 2.032 145 K HA -0.186 4.116 4.320 -0.031 0.000 0.209 145 K C 1.985 178.591 176.600 0.010 0.000 1.048 145 K CA 1.974 58.264 56.287 0.006 0.000 0.927 145 K CB -0.815 31.688 32.500 0.005 0.000 0.712 145 K HN 0.153 nan 8.250 nan 0.000 0.441 146 K N -0.279 120.127 120.400 0.009 0.000 2.057 146 K HA -0.015 4.286 4.320 -0.031 0.000 0.207 146 K C 2.453 179.065 176.600 0.021 0.000 1.049 146 K CA 1.159 57.454 56.287 0.013 0.000 0.931 146 K CB -0.351 32.154 32.500 0.008 0.000 0.714 146 K HN 0.345 nan 8.250 nan 0.000 0.440 147 A N 1.089 123.919 122.820 0.016 0.000 1.877 147 A HA -0.155 4.147 4.320 -0.031 0.000 0.216 147 A C 2.143 179.743 177.584 0.027 0.000 1.186 147 A CA 1.745 53.795 52.037 0.022 0.000 0.620 147 A CB -0.455 18.548 19.000 0.004 0.000 0.822 147 A HN 0.202 nan 8.150 nan 0.000 0.443 148 K N 0.073 120.482 120.400 0.015 0.000 2.097 148 K HA -0.088 4.213 4.320 -0.031 0.000 0.206 148 K C 2.081 178.706 176.600 0.042 0.000 1.049 148 K CA 1.664 57.961 56.287 0.017 0.000 0.933 148 K CB -0.485 32.020 32.500 0.008 0.000 0.717 148 K HN 0.707 nan 8.250 nan 0.000 0.442 149 K N 0.078 120.503 120.400 0.042 0.000 2.057 149 K HA 0.017 4.319 4.320 -0.031 0.000 0.207 149 K C 2.216 178.866 176.600 0.083 0.000 1.049 149 K CA 1.684 58.002 56.287 0.053 0.000 0.931 149 K CB -0.379 32.143 32.500 0.038 0.000 0.714 149 K HN 0.209 nan 8.250 nan 0.000 0.440 150 I N 1.055 121.680 120.570 0.092 0.000 2.179 150 I HA -0.292 3.860 4.170 -0.031 0.000 0.242 150 I C 2.266 178.521 176.117 0.231 0.000 1.088 150 I CA 1.298 62.682 61.300 0.141 0.000 1.357 150 I CB -0.221 37.857 38.000 0.129 0.000 1.051 150 I HN 0.108 nan 8.210 nan 0.000 0.409 151 I N 0.596 121.294 120.570 0.212 0.000 2.179 151 I HA -0.284 3.867 4.170 -0.031 0.000 0.242 151 I C 2.773 179.074 176.117 0.308 0.000 1.088 151 I CA 1.332 62.811 61.300 0.298 0.000 1.357 151 I CB -0.478 37.550 38.000 0.047 0.000 1.051 151 I HN 0.181 nan 8.210 nan 0.000 0.409 152 A N 0.400 123.325 122.820 0.174 0.000 1.940 152 A HA -0.245 4.056 4.320 -0.031 0.000 0.219 152 A C 1.909 179.572 177.584 0.133 0.000 1.176 152 A CA 2.145 54.263 52.037 0.133 0.000 0.631 152 A CB -0.542 18.506 19.000 0.080 0.000 0.814 152 A HN 0.356 nan 8.150 nan 0.000 0.446 153 D N -2.005 118.482 120.400 0.146 0.000 2.149 153 D HA -0.092 4.529 4.640 -0.031 0.000 0.201 153 D C 1.641 178.013 176.300 0.121 0.000 0.972 153 D CA 1.236 55.303 54.000 0.111 0.000 0.835 153 D CB -0.439 40.423 40.800 0.103 0.000 0.966 153 D HN 0.599 nan 8.370 nan 0.000 0.476 154 Y N 2.230 122.606 120.300 0.128 0.000 2.128 154 Y HA -0.200 4.327 4.550 -0.038 0.000 0.284 154 Y C 1.997 177.950 175.900 0.089 0.000 1.154 154 Y CA 1.572 59.732 58.100 0.100 0.000 1.149 154 Y CB 0.067 38.599 38.460 0.121 0.000 0.976 154 Y HN -0.144 nan 8.280 nan 0.000 0.505 155 E N -0.124 120.113 120.200 0.062 0.000 2.077 155 E HA -0.259 4.072 4.350 -0.031 0.000 0.193 155 E C 2.494 179.027 176.600 -0.110 0.000 0.989 155 E CA 1.576 57.967 56.400 -0.016 0.000 0.800 155 E CB -0.696 29.098 29.700 0.157 0.000 0.746 155 E HN 0.775 nan 8.360 nan 0.000 0.452 156 Q N 1.653 121.419 119.800 -0.057 0.000 2.084 156 Q HA -0.183 4.138 4.340 -0.031 0.000 0.202 156 Q C 1.800 177.731 176.000 -0.114 0.000 0.978 156 Q CA 1.950 57.717 55.803 -0.059 0.000 0.844 156 Q CB -0.811 27.915 28.738 -0.019 0.000 0.898 156 Q HN 0.191 nan 8.270 nan 0.000 0.426 157 D N 0.068 120.371 120.400 -0.161 0.000 2.123 157 D HA -0.120 4.501 4.640 -0.031 0.000 0.196 157 D C 1.861 178.004 176.300 -0.262 0.000 0.992 157 D CA 1.403 55.289 54.000 -0.190 0.000 0.833 157 D CB -0.223 40.468 40.800 -0.183 0.000 0.954 157 D HN 0.420 nan 8.370 nan 0.000 0.455 158 L N 1.170 122.130 121.223 -0.438 0.000 2.046 158 L HA -0.153 4.168 4.340 -0.031 0.000 0.208 158 L C 1.811 178.572 176.870 -0.182 0.000 1.077 158 L CA 1.807 56.424 54.840 -0.372 0.000 0.747 158 L CB -0.351 41.423 42.059 -0.476 0.000 0.896 158 L HN -0.111 nan 8.230 nan 0.000 0.432 159 K N -0.364 119.951 120.400 -0.141 0.000 2.032 159 K HA -0.195 4.107 4.320 -0.031 0.000 0.209 159 K C 2.148 178.706 176.600 -0.070 0.000 1.048 159 K CA 1.875 58.115 56.287 -0.078 0.000 0.927 159 K CB -0.380 32.088 32.500 -0.053 0.000 0.712 159 K HN 0.620 nan 8.250 nan 0.000 0.441 160 E N 0.986 121.138 120.200 -0.079 0.000 2.107 160 E HA -0.116 4.215 4.350 -0.031 0.000 0.191 160 E C 1.993 178.551 176.600 -0.070 0.000 0.982 160 E CA 1.711 58.073 56.400 -0.064 0.000 0.809 160 E CB -1.147 28.516 29.700 -0.061 0.000 0.756 160 E HN 0.336 nan 8.360 nan 0.000 0.459 161 T N 0.416 114.915 114.554 -0.092 0.000 2.777 161 T HA -0.067 4.265 4.350 -0.031 0.000 0.266 161 T C 2.053 176.705 174.700 -0.080 0.000 1.040 161 T CA 1.187 63.231 62.100 -0.093 0.000 1.141 161 T CB -0.152 68.645 68.868 -0.118 0.000 0.868 161 T HN 0.393 nan 8.240 nan 0.000 0.444 162 K N 0.857 121.213 120.400 -0.074 0.000 2.113 162 K HA -0.156 4.146 4.320 -0.031 0.000 0.208 162 K C 2.651 179.226 176.600 -0.043 0.000 1.047 162 K CA 1.833 58.089 56.287 -0.053 0.000 0.928 162 K CB -0.384 32.093 32.500 -0.040 0.000 0.716 162 K HN 0.533 nan 8.250 nan 0.000 0.446 163 T N -1.249 113.280 114.554 -0.042 0.000 2.995 163 T HA -0.033 4.299 4.350 -0.031 0.000 0.269 163 T C 1.497 176.175 174.700 -0.036 0.000 1.091 163 T CA 0.777 62.857 62.100 -0.033 0.000 1.128 163 T CB 0.039 68.889 68.868 -0.030 0.000 0.891 163 T HN 0.145 nan 8.240 nan 0.000 0.492 164 K N 0.399 120.771 120.400 -0.047 0.000 2.426 164 K HA 0.311 4.613 4.320 -0.031 0.000 0.193 164 K C 0.191 176.759 176.600 -0.055 0.000 1.028 164 K CA 0.181 56.438 56.287 -0.050 0.000 1.047 164 K CB 0.137 32.601 32.500 -0.059 0.000 0.821 164 K HN 0.464 nan 8.250 nan 0.000 0.513 165 I N 2.918 123.454 120.570 -0.056 0.000 2.321 165 I HA 0.022 4.173 4.170 -0.031 0.000 0.291 165 I C 0.273 176.366 176.117 -0.039 0.000 0.998 165 I CA -0.897 60.368 61.300 -0.059 0.000 1.227 165 I CB 0.765 38.723 38.000 -0.071 0.000 1.368 165 I HN 0.140 nan 8.210 nan 0.000 0.466 166 N N 4.771 123.450 118.700 -0.034 0.000 2.416 166 N HA -0.058 4.663 4.740 -0.031 0.000 0.246 166 N C 0.714 176.219 175.510 -0.008 0.000 1.260 166 N CA 0.964 54.004 53.050 -0.018 0.000 0.897 166 N CB 1.049 39.528 38.487 -0.013 0.000 1.110 166 N HN 0.715 nan 8.380 nan 0.000 0.439 167 D N 2.482 122.883 120.400 0.001 0.000 2.178 167 D HA -0.145 4.476 4.640 -0.031 0.000 0.201 167 D C 1.617 177.929 176.300 0.020 0.000 0.980 167 D CA 1.129 55.135 54.000 0.010 0.000 0.842 167 D CB -0.177 40.629 40.800 0.011 0.000 0.948 167 D HN 0.559 nan 8.370 nan 0.000 0.472 168 K N 0.095 120.508 120.400 0.022 0.000 2.057 168 K HA 0.030 4.332 4.320 -0.031 0.000 0.207 168 K C 2.766 179.396 176.600 0.050 0.000 1.049 168 K CA 1.187 57.496 56.287 0.036 0.000 0.931 168 K CB -0.688 31.834 32.500 0.037 0.000 0.714 168 K HN 0.397 nan 8.250 nan 0.000 0.440 169 A N 1.821 124.660 122.820 0.032 0.000 1.908 169 A HA -0.196 4.105 4.320 -0.031 0.000 0.218 169 A C 2.038 179.639 177.584 0.030 0.000 1.181 169 A CA 1.767 53.817 52.037 0.021 0.000 0.627 169 A CB -0.365 18.606 19.000 -0.049 0.000 0.818 169 A HN 0.292 nan 8.150 nan 0.000 0.445 170 K N -0.471 119.944 120.400 0.025 0.000 2.362 170 K HA -0.078 4.223 4.320 -0.031 0.000 0.200 170 K C 0.401 177.041 176.600 0.067 0.000 1.046 170 K CA 1.150 57.461 56.287 0.040 0.000 0.952 170 K CB -0.008 32.508 32.500 0.027 0.000 0.753 170 K HN 0.378 nan 8.250 nan 0.000 0.466 171 D N 0.390 120.829 120.400 0.066 0.000 2.349 171 D HA -0.012 4.610 4.640 -0.031 0.000 0.214 171 D C 0.327 176.683 176.300 0.093 0.000 1.063 171 D CA 0.228 54.271 54.000 0.071 0.000 0.847 171 D CB 0.326 41.158 40.800 0.053 0.000 0.933 171 D HN 0.127 nan 8.370 nan 0.000 0.513 172 S N -0.044 115.731 115.700 0.126 0.000 2.645 172 S HA 0.206 4.657 4.470 -0.031 0.000 0.266 172 S C 0.298 175.013 174.600 0.192 0.000 1.258 172 S CA -0.736 57.565 58.200 0.169 0.000 0.990 172 S CB 2.008 65.374 63.200 0.277 0.000 0.967 172 S HN -0.079 nan 8.310 nan 0.000 0.556 173 K N 0.861 121.370 120.400 0.183 0.000 2.264 173 K HA 0.555 4.857 4.320 -0.031 0.000 0.277 173 K C -0.830 175.927 176.600 0.263 0.000 1.067 173 K CA -0.446 55.952 56.287 0.185 0.000 0.900 173 K CB 0.351 32.916 32.500 0.110 0.000 1.124 173 K HN 0.785 nan 8.250 nan 0.000 0.469 174 A N 4.400 127.430 122.820 0.350 0.000 2.386 174 A HA 0.682 4.984 4.320 -0.031 0.000 0.311 174 A C -1.797 176.065 177.584 0.464 0.000 1.068 174 A CA -0.822 51.471 52.037 0.427 0.000 0.743 174 A CB 1.311 20.587 19.000 0.459 0.000 1.258 174 A HN 0.645 nan 8.150 nan 0.000 0.429 175 L N 2.056 123.546 121.223 0.446 0.000 2.422 175 L HA 0.720 5.042 4.340 -0.031 0.000 0.264 175 L C -1.240 175.916 176.870 0.475 0.000 0.984 175 L CA -0.403 54.695 54.840 0.430 0.000 0.819 175 L CB 2.423 44.676 42.059 0.323 0.000 1.330 175 L HN 0.458 nan 8.230 nan 0.000 0.410 176 V N 5.543 125.708 119.914 0.418 0.000 2.370 176 V HA 0.519 4.620 4.120 -0.031 0.000 0.283 176 V C 0.047 176.443 176.094 0.502 0.000 1.023 176 V CA -0.439 62.118 62.300 0.428 0.000 0.857 176 V CB 1.146 33.092 31.823 0.205 0.000 0.985 176 V HN 0.693 nan 8.190 nan 0.000 0.443 177 I N 2.316 123.187 120.570 0.501 0.000 2.693 177 I HA 0.834 4.985 4.170 -0.031 0.000 0.303 177 I C -0.473 175.969 176.117 0.542 0.000 1.025 177 I CA -1.078 60.524 61.300 0.504 0.000 1.086 177 I CB 2.054 40.285 38.000 0.384 0.000 1.268 177 I HN 0.595 nan 8.210 nan 0.000 0.440 178 R N 4.756 125.588 120.500 0.553 0.000 2.561 178 R HA 0.688 5.009 4.340 -0.031 0.000 0.297 178 R C -1.721 174.821 176.300 0.403 0.000 0.969 178 R CA -0.600 55.772 56.100 0.454 0.000 0.879 178 R CB 1.823 32.335 30.300 0.354 0.000 1.178 178 R HN 0.807 nan 8.270 nan 0.000 0.445 179 I N 4.423 125.203 120.570 0.351 0.000 2.315 179 I HA 0.411 4.562 4.170 -0.031 0.000 0.291 179 I C -0.040 176.226 176.117 0.248 0.000 1.006 179 I CA -0.439 61.062 61.300 0.335 0.000 1.265 179 I CB 1.389 39.634 38.000 0.408 0.000 1.387 179 I HN 0.477 nan 8.210 nan 0.000 0.475 180 R N 5.735 126.408 120.500 0.288 0.000 2.574 180 R HA 0.246 4.567 4.340 -0.031 0.000 0.288 180 R C -0.458 175.961 176.300 0.198 0.000 1.004 180 R CA -0.715 55.484 56.100 0.165 0.000 0.895 180 R CB 1.737 32.065 30.300 0.047 0.000 1.191 180 R HN 0.687 nan 8.270 nan 0.000 0.444 181 Q N 1.129 120.985 119.800 0.094 0.000 2.435 181 Q HA -0.275 4.046 4.340 -0.031 0.000 0.286 181 Q C 0.255 176.318 176.000 0.105 0.000 1.229 181 Q CA 1.715 57.569 55.803 0.086 0.000 0.884 181 Q CB -2.161 26.623 28.738 0.077 0.000 1.245 181 Q HN 1.182 nan 8.270 nan 0.000 0.488 182 G N -0.485 108.396 108.800 0.134 0.000 2.162 182 G HA2 -0.298 3.643 3.960 -0.031 0.000 0.260 182 G HA3 -0.298 3.643 3.960 -0.031 0.000 0.260 182 G C -0.023 174.923 174.900 0.076 0.000 0.976 182 G CA 0.301 45.472 45.100 0.119 0.000 0.655 182 G HN 0.625 nan 8.290 nan 0.000 0.533 183 N N -0.225 118.530 118.700 0.091 0.000 2.443 183 N HA 0.649 5.370 4.740 -0.031 0.000 0.293 183 N C 0.110 175.589 175.510 -0.052 0.000 1.159 183 N CA -0.499 52.533 53.050 -0.030 0.000 0.904 183 N CB 1.298 39.716 38.487 -0.115 0.000 1.214 183 N HN 0.212 nan 8.380 nan 0.000 0.513 184 I N 1.820 122.281 120.570 -0.181 0.000 2.331 184 I HA 0.263 4.414 4.170 -0.031 0.000 0.292 184 I C -0.766 175.173 176.117 -0.296 0.000 0.998 184 I CA -0.507 60.746 61.300 -0.080 0.000 1.267 184 I CB 0.403 38.407 38.000 0.005 0.000 1.386 184 I HN 0.267 nan 8.210 nan 0.000 0.476 185 Y N 6.099 126.430 120.300 0.051 0.000 2.409 185 Y HA 0.592 5.123 4.550 -0.032 0.000 0.343 185 Y C 0.298 176.141 175.900 -0.094 0.000 0.973 185 Y CA -0.852 57.192 58.100 -0.093 0.000 1.064 185 Y CB 1.804 40.158 38.460 -0.176 0.000 1.207 185 Y HN 0.406 nan 8.280 nan 0.000 0.452 186 I N -0.802 119.708 120.570 -0.101 0.000 3.100 186 I HA 0.755 4.906 4.170 -0.031 0.000 0.312 186 I C -1.615 174.188 176.117 -0.524 0.000 1.063 186 I CA -1.229 60.039 61.300 -0.054 0.000 1.031 186 I CB 2.189 40.252 38.000 0.104 0.000 1.243 186 I HN 0.418 nan 8.210 nan 0.000 0.483 187 Y N -0.231 120.184 120.300 0.193 0.000 2.581 187 Y HA 0.571 5.104 4.550 -0.027 0.000 0.345 187 Y C -2.568 173.426 175.900 0.157 0.000 1.036 187 Y CA -2.322 55.872 58.100 0.157 0.000 1.042 187 Y CB 1.524 40.086 38.460 0.170 0.000 1.289 187 Y HN 0.352 nan 8.280 nan 0.000 0.471 188 P HA -0.015 nan 4.420 nan 0.000 0.270 188 P C 0.591 178.020 177.300 0.214 0.000 1.227 188 P CA 0.108 63.319 63.100 0.186 0.000 0.788 188 P CB 0.763 32.548 31.700 0.142 0.000 0.926 189 E N 0.861 121.161 120.200 0.167 0.000 2.209 189 E HA -0.251 4.080 4.350 -0.031 0.000 0.196 189 E C 1.599 178.308 176.600 0.181 0.000 0.993 189 E CA 1.548 58.071 56.400 0.205 0.000 0.819 189 E CB -0.127 29.646 29.700 0.121 0.000 0.745 189 E HN 0.500 nan 8.360 nan 0.000 0.477 190 Q N -0.160 119.713 119.800 0.121 0.000 2.188 190 Q HA 0.313 4.634 4.340 -0.031 0.000 0.212 190 Q C -0.015 176.017 176.000 0.054 0.000 0.846 190 Q CA 0.061 55.910 55.803 0.078 0.000 0.989 190 Q CB 0.718 29.489 28.738 0.055 0.000 1.114 190 Q HN 0.032 nan 8.270 nan 0.000 0.488 191 V N 0.171 120.140 119.914 0.092 0.000 2.864 191 V HA 0.693 4.794 4.120 -0.031 0.000 0.314 191 V C 0.156 176.292 176.094 0.071 0.000 1.073 191 V CA -0.739 61.615 62.300 0.089 0.000 0.956 191 V CB 1.333 33.265 31.823 0.183 0.000 1.023 191 V HN 0.660 nan 8.190 nan 0.000 0.435 192 Y N 2.693 122.837 120.300 -0.260 0.000 2.910 192 Y HA -0.355 4.179 4.550 -0.028 0.000 0.465 192 Y C 0.882 176.443 175.900 -0.566 0.000 1.206 192 Y CA 1.112 58.886 58.100 -0.545 0.000 2.474 192 Y CB -1.305 36.734 38.460 -0.702 0.000 1.242 192 Y HN 0.530 nan 8.280 nan 0.000 0.634 193 F N 1.111 120.591 119.950 -0.784 0.000 2.748 193 F HA 0.014 4.527 4.527 -0.024 0.000 0.299 193 F C 1.871 177.179 175.800 -0.819 0.000 1.154 193 F CA 1.099 58.460 58.000 -1.065 0.000 1.446 193 F CB -0.470 37.422 39.000 -1.845 0.000 1.112 193 F HN 0.279 nan 8.300 nan 0.000 0.584 194 N N -0.058 118.465 118.700 -0.295 0.000 2.244 194 N HA -0.154 4.568 4.740 -0.031 0.000 0.183 194 N C 2.159 177.597 175.510 -0.120 0.000 1.016 194 N CA 1.479 54.406 53.050 -0.205 0.000 0.866 194 N CB -0.589 37.999 38.487 0.169 0.000 0.980 194 N HN 0.298 nan 8.380 nan 0.000 0.430 195 S N -0.757 114.893 115.700 -0.083 0.000 2.419 195 S HA -0.062 4.389 4.470 -0.031 0.000 0.233 195 S C 1.891 176.452 174.600 -0.064 0.000 1.016 195 S CA 1.287 59.471 58.200 -0.028 0.000 0.974 195 S CB -0.591 62.591 63.200 -0.030 0.000 0.786 195 S HN 0.195 nan 8.310 nan 0.000 0.492 196 T N 2.266 116.725 114.554 -0.159 0.000 2.852 196 T HA 0.191 4.523 4.350 -0.031 0.000 0.256 196 T C 1.648 176.314 174.700 -0.056 0.000 1.038 196 T CA 0.947 62.998 62.100 -0.081 0.000 1.141 196 T CB -0.466 68.375 68.868 -0.044 0.000 0.869 196 T HN 0.264 nan 8.240 nan 0.000 0.439 197 L N 0.236 121.330 121.223 -0.216 0.000 2.017 197 L HA -0.027 4.295 4.340 -0.031 0.000 0.208 197 L C 1.902 178.636 176.870 -0.226 0.000 1.073 197 L CA 1.874 56.555 54.840 -0.266 0.000 0.745 197 L CB -0.595 41.088 42.059 -0.627 0.000 0.894 197 L HN 0.249 nan 8.230 nan 0.000 0.432 198 Y N -1.238 119.087 120.300 0.042 0.000 2.353 198 Y HA 0.306 4.841 4.550 -0.025 0.000 0.294 198 Y C 2.388 178.316 175.900 0.046 0.000 1.135 198 Y CA 0.418 58.548 58.100 0.050 0.000 1.176 198 Y CB -1.381 37.110 38.460 0.052 0.000 1.124 198 Y HN 0.097 nan 8.280 nan 0.000 0.537 199 G N 0.142 109.052 108.800 0.183 0.000 2.464 199 G HA2 -0.188 3.754 3.960 -0.031 0.000 0.214 199 G HA3 -0.188 3.754 3.960 -0.031 0.000 0.214 199 G C 1.110 176.072 174.900 0.104 0.000 1.218 199 G CA 1.325 46.503 45.100 0.131 0.000 0.794 199 G HN 0.244 nan 8.290 nan 0.000 0.542 200 D N 0.299 120.749 120.400 0.085 0.000 2.120 200 D HA 0.016 4.638 4.640 -0.031 0.000 0.202 200 D C 2.575 178.911 176.300 0.060 0.000 0.972 200 D CA 0.452 54.505 54.000 0.089 0.000 0.837 200 D CB -0.229 40.643 40.800 0.120 0.000 0.989 200 D HN 0.252 nan 8.370 nan 0.000 0.469 201 L N -0.558 120.693 121.223 0.047 0.000 2.418 201 L HA 0.155 4.476 4.340 -0.031 0.000 0.218 201 L C 1.495 178.395 176.870 0.050 0.000 1.125 201 L CA 0.604 55.461 54.840 0.028 0.000 0.835 201 L CB -0.075 41.986 42.059 0.002 0.000 0.953 201 L HN 0.188 nan 8.230 nan 0.000 0.454 202 G N 0.161 109.012 108.800 0.085 0.000 2.143 202 G HA2 -0.262 3.679 3.960 -0.031 0.000 0.249 202 G HA3 -0.262 3.679 3.960 -0.031 0.000 0.249 202 G C 0.065 175.043 174.900 0.131 0.000 0.981 202 G CA -0.254 44.906 45.100 0.100 0.000 0.665 202 G HN 0.117 nan 8.290 nan 0.000 0.528 203 L N 0.430 121.761 121.223 0.180 0.000 2.473 203 L HA 0.383 4.705 4.340 -0.031 0.000 0.268 203 L C 1.132 178.180 176.870 0.296 0.000 1.215 203 L CA 0.368 55.353 54.840 0.241 0.000 0.823 203 L CB 0.599 42.833 42.059 0.291 0.000 1.099 203 L HN 0.237 nan 8.230 nan 0.000 0.483 204 K N 2.195 122.700 120.400 0.175 0.000 2.276 204 K HA 0.505 4.806 4.320 -0.031 0.000 0.285 204 K C -0.526 175.955 176.600 -0.199 0.000 1.062 204 K CA -0.605 55.695 56.287 0.022 0.000 0.918 204 K CB 0.728 33.239 32.500 0.018 0.000 1.055 204 K HN 0.701 nan 8.250 nan 0.000 0.477 205 A N 6.260 128.743 122.820 -0.561 0.000 2.488 205 A HA 0.246 4.547 4.320 -0.031 0.000 0.249 205 A C -2.227 175.110 177.584 -0.411 0.000 1.083 205 A CA -1.158 50.241 52.037 -1.065 0.000 0.768 205 A CB -0.293 18.172 19.000 -0.893 0.000 1.017 205 A HN 0.583 nan 8.150 nan 0.000 0.496 206 P HA 0.052 nan 4.420 nan 0.000 0.269 206 P C 0.633 177.890 177.300 -0.073 0.000 1.209 206 P CA -0.381 62.668 63.100 -0.086 0.000 0.776 206 P CB 0.486 32.191 31.700 0.008 0.000 0.876 207 N N 1.601 120.279 118.700 -0.036 0.000 2.192 207 N HA -0.189 4.532 4.740 -0.031 0.000 0.188 207 N C 1.217 176.723 175.510 -0.007 0.000 1.013 207 N CA 1.499 54.536 53.050 -0.023 0.000 0.863 207 N CB -0.235 38.245 38.487 -0.010 0.000 0.990 207 N HN 0.536 nan 8.380 nan 0.000 0.430 208 E N 0.201 120.406 120.200 0.008 0.000 2.153 208 E HA -0.053 4.278 4.350 -0.031 0.000 0.194 208 E C 2.069 178.690 176.600 0.035 0.000 0.988 208 E CA 0.404 56.818 56.400 0.024 0.000 0.811 208 E CB -0.085 29.637 29.700 0.037 0.000 0.746 208 E HN 0.097 nan 8.360 nan 0.000 0.466 209 V N 0.947 120.883 119.914 0.037 0.000 2.379 209 V HA -0.213 3.889 4.120 -0.031 0.000 0.245 209 V C 1.948 178.063 176.094 0.034 0.000 1.044 209 V CA 1.553 63.892 62.300 0.064 0.000 1.036 209 V CB -0.308 31.562 31.823 0.079 0.000 0.664 209 V HN 0.193 nan 8.190 nan 0.000 0.453 210 K N 0.435 120.827 120.400 -0.013 0.000 2.152 210 K HA -0.119 4.183 4.320 -0.031 0.000 0.206 210 K C 2.066 178.674 176.600 0.012 0.000 1.048 210 K CA 1.521 57.803 56.287 -0.009 0.000 0.933 210 K CB -0.301 32.181 32.500 -0.030 0.000 0.721 210 K HN 0.481 nan 8.250 nan 0.000 0.447 211 A N 1.078 123.907 122.820 0.014 0.000 2.169 211 A HA 0.209 4.510 4.320 -0.031 0.000 0.212 211 A C 0.922 178.521 177.584 0.025 0.000 1.153 211 A CA 0.254 52.301 52.037 0.017 0.000 0.756 211 A CB -0.027 18.980 19.000 0.012 0.000 0.813 211 A HN 0.246 nan 8.150 nan 0.000 0.471 212 A N 0.473 123.315 122.820 0.035 0.000 2.454 212 A HA 0.464 4.765 4.320 -0.031 0.000 0.260 212 A C 0.956 178.569 177.584 0.048 0.000 1.106 212 A CA -0.327 51.734 52.037 0.040 0.000 0.780 212 A CB 0.363 19.393 19.000 0.051 0.000 1.044 212 A HN 0.234 nan 8.150 nan 0.000 0.498 213 K N 1.220 121.646 120.400 0.042 0.000 2.284 213 K HA 0.381 4.682 4.320 -0.031 0.000 0.198 213 K C 0.692 177.333 176.600 0.067 0.000 1.048 213 K CA 1.288 57.605 56.287 0.049 0.000 0.987 213 K CB -0.129 32.394 32.500 0.038 0.000 0.800 213 K HN 0.873 nan 8.250 nan 0.000 0.486 214 A N 0.571 123.428 122.820 0.063 0.000 2.524 214 A HA 0.287 4.588 4.320 -0.031 0.000 0.303 214 A C -1.313 176.290 177.584 0.032 0.000 1.195 214 A CA -0.677 51.410 52.037 0.083 0.000 0.651 214 A CB 0.382 19.425 19.000 0.071 0.000 1.323 214 A HN 0.089 nan 8.150 nan 0.000 0.479 215 Q N 0.316 120.124 119.800 0.013 0.000 2.308 215 Q HA 0.164 4.486 4.340 -0.031 0.000 0.313 215 Q C -0.256 175.690 176.000 -0.090 0.000 1.075 215 Q CA 1.144 56.833 55.803 -0.190 0.000 0.995 215 Q CB 0.136 28.785 28.738 -0.148 0.000 1.107 215 Q HN 0.564 nan 8.270 nan 0.000 0.380 216 E N 4.145 124.284 120.200 -0.102 0.000 2.275 216 E HA 0.274 4.606 4.350 -0.031 0.000 0.270 216 E C -1.556 175.038 176.600 -0.010 0.000 0.882 216 E CA -0.871 55.531 56.400 0.002 0.000 0.758 216 E CB 1.071 30.752 29.700 -0.032 0.000 1.195 216 E HN 0.652 nan 8.360 nan 0.000 0.419 217 L N 4.847 126.020 121.223 -0.083 0.000 2.490 217 L HA 0.314 4.635 4.340 -0.031 0.000 0.274 217 L C -0.473 176.285 176.870 -0.187 0.000 1.201 217 L CA 0.686 55.316 54.840 -0.352 0.000 0.869 217 L CB 0.557 42.441 42.059 -0.293 0.000 1.123 217 L HN 0.592 nan 8.230 nan 0.000 0.484 218 I N 3.172 123.629 120.570 -0.189 0.000 2.582 218 I HA 0.387 4.538 4.170 -0.031 0.000 0.292 218 I C -0.200 175.878 176.117 -0.065 0.000 1.066 218 I CA -0.418 60.836 61.300 -0.077 0.000 1.053 218 I CB 1.928 39.919 38.000 -0.014 0.000 1.241 218 I HN 0.756 nan 8.210 nan 0.000 0.421 219 S N 6.306 121.986 115.700 -0.032 0.000 2.592 219 S HA 0.301 4.752 4.470 -0.031 0.000 0.271 219 S C 1.140 175.757 174.600 0.027 0.000 1.326 219 S CA -0.702 57.489 58.200 -0.014 0.000 1.024 219 S CB 1.506 64.701 63.200 -0.009 0.000 0.921 219 S HN 0.747 nan 8.310 nan 0.000 0.527 220 L N 0.810 122.062 121.223 0.048 0.000 2.081 220 L HA -0.181 4.140 4.340 -0.031 0.000 0.212 220 L C 2.644 179.558 176.870 0.074 0.000 1.080 220 L CA 1.724 56.625 54.840 0.101 0.000 0.754 220 L CB -0.653 41.475 42.059 0.116 0.000 0.893 220 L HN 0.737 nan 8.230 nan 0.000 0.433 221 E N -0.169 120.057 120.200 0.044 0.000 2.058 221 E HA -0.268 4.064 4.350 -0.031 0.000 0.194 221 E C 2.050 178.664 176.600 0.024 0.000 0.997 221 E CA 1.276 57.694 56.400 0.029 0.000 0.801 221 E CB -0.098 29.613 29.700 0.018 0.000 0.746 221 E HN 0.162 nan 8.360 nan 0.000 0.450 222 K N 0.582 120.995 120.400 0.023 0.000 2.057 222 K HA -0.034 4.268 4.320 -0.031 0.000 0.206 222 K C 1.862 178.479 176.600 0.028 0.000 1.050 222 K CA 0.917 57.216 56.287 0.020 0.000 0.935 222 K CB -0.340 32.169 32.500 0.016 0.000 0.715 222 K HN 0.093 nan 8.250 nan 0.000 0.439 223 L N 0.766 122.016 121.223 0.045 0.000 2.079 223 L HA -0.227 4.094 4.340 -0.031 0.000 0.210 223 L C 2.346 179.227 176.870 0.018 0.000 1.081 223 L CA 1.783 56.654 54.840 0.053 0.000 0.752 223 L CB -0.658 41.461 42.059 0.099 0.000 0.896 223 L HN 0.396 nan 8.230 nan 0.000 0.433 224 S N -1.039 114.669 115.700 0.013 0.000 2.423 224 S HA -0.173 4.278 4.470 -0.031 0.000 0.231 224 S C 1.610 176.201 174.600 -0.016 0.000 1.014 224 S CA 1.022 59.214 58.200 -0.015 0.000 0.965 224 S CB -0.240 62.957 63.200 -0.005 0.000 0.785 224 S HN 0.513 nan 8.310 nan 0.000 0.495 225 E N 0.742 120.941 120.200 -0.002 0.000 2.076 225 E HA 0.009 4.340 4.350 -0.031 0.000 0.190 225 E C 2.088 178.687 176.600 -0.001 0.000 0.979 225 E CA 0.941 57.339 56.400 -0.003 0.000 0.807 225 E CB -0.275 29.427 29.700 0.003 0.000 0.761 225 E HN 0.578 nan 8.360 nan 0.000 0.454 226 M N 1.178 120.782 119.600 0.008 0.000 2.108 226 M HA -0.166 4.296 4.480 -0.031 0.000 0.261 226 M C 0.175 176.478 176.300 0.004 0.000 1.066 226 M CA 1.173 56.483 55.300 0.015 0.000 1.107 226 M CB -0.096 32.525 32.600 0.035 0.000 1.356 226 M HN -0.014 nan 8.290 nan 0.000 0.406 227 N N 0.832 119.522 118.700 -0.015 0.000 2.696 227 N HA -0.083 4.638 4.740 -0.031 0.000 0.256 227 N C -2.538 172.952 175.510 -0.034 0.000 1.031 227 N CA 0.577 53.602 53.050 -0.043 0.000 0.730 227 N CB -0.780 37.682 38.487 -0.042 0.000 0.894 227 N HN 0.327 nan 8.380 nan 0.000 0.544 228 P HA 0.100 nan 4.420 nan 0.000 0.269 228 P C 0.215 177.493 177.300 -0.037 0.000 1.215 228 P CA -0.042 63.068 63.100 0.016 0.000 0.780 228 P CB 0.686 32.428 31.700 0.069 0.000 0.898 229 D N -0.181 120.206 120.400 -0.021 0.000 2.194 229 D HA -0.058 4.563 4.640 -0.031 0.000 0.204 229 D C 0.147 176.237 176.300 -0.351 0.000 0.964 229 D CA 1.620 55.527 54.000 -0.155 0.000 0.846 229 D CB 0.002 40.718 40.800 -0.140 0.000 0.962 229 D HN 0.578 nan 8.370 nan 0.000 0.490 230 H N -1.323 117.774 119.070 0.045 0.000 2.771 230 H HA 0.526 5.064 4.556 -0.030 0.000 0.361 230 H C -0.601 174.721 175.328 -0.010 0.000 1.108 230 H CA -0.515 55.526 56.048 -0.012 0.000 1.201 230 H CB 2.240 32.051 29.762 0.081 0.000 1.681 230 H HN -0.210 nan 8.280 nan 0.000 0.534 231 I N 3.155 123.685 120.570 -0.066 0.000 2.478 231 I HA 0.222 4.373 4.170 -0.031 0.000 0.287 231 I C -1.061 175.029 176.117 -0.045 0.000 1.042 231 I CA -0.605 60.727 61.300 0.053 0.000 1.067 231 I CB 1.485 39.514 38.000 0.048 0.000 1.233 231 I HN 0.384 nan 8.210 nan 0.000 0.431 232 F N 5.813 125.926 119.950 0.272 0.000 2.404 232 F HA 0.394 4.893 4.527 -0.047 0.000 0.358 232 F C 0.206 176.168 175.800 0.269 0.000 1.120 232 F CA -0.678 57.495 58.000 0.288 0.000 1.144 232 F CB 1.246 40.413 39.000 0.278 0.000 1.133 232 F HN 0.027 nan 8.300 nan 0.000 0.495 233 V N 4.395 124.531 119.914 0.370 0.000 2.370 233 V HA 0.338 4.439 4.120 -0.031 0.000 0.283 233 V C -0.292 176.005 176.094 0.338 0.000 1.023 233 V CA -0.782 61.723 62.300 0.342 0.000 0.857 233 V CB 1.242 33.224 31.823 0.265 0.000 0.985 233 V HN 0.527 nan 8.190 nan 0.000 0.443 234 Q N 4.341 124.373 119.800 0.385 0.000 2.307 234 Q HA 0.524 4.845 4.340 -0.031 0.000 0.262 234 Q C -1.219 175.009 176.000 0.380 0.000 0.961 234 Q CA -0.290 55.737 55.803 0.373 0.000 0.882 234 Q CB 2.690 31.703 28.738 0.458 0.000 1.264 234 Q HN 0.727 nan 8.270 nan 0.000 0.446 235 F N 1.454 121.494 119.950 0.149 0.000 2.671 235 F HA 0.289 4.793 4.527 -0.038 0.000 0.332 235 F C -0.770 175.080 175.800 0.083 0.000 1.189 235 F CA -0.493 57.570 58.000 0.105 0.000 0.988 235 F CB 1.548 40.590 39.000 0.069 0.000 1.258 235 F HN 0.346 nan 8.300 nan 0.000 0.471 236 S N 4.647 120.123 115.700 -0.372 0.000 2.442 236 S HA 0.218 4.670 4.470 -0.031 0.000 0.297 236 S C 0.753 175.006 174.600 -0.578 0.000 1.131 236 S CA -0.653 57.361 58.200 -0.311 0.000 1.092 236 S CB 0.696 63.813 63.200 -0.138 0.000 0.998 236 S HN 0.758 nan 8.310 nan 0.000 0.478 237 D N 3.564 123.765 120.400 -0.333 0.000 2.149 237 D HA -0.124 4.497 4.640 -0.031 0.000 0.198 237 D C 1.029 177.230 176.300 -0.166 0.000 0.990 237 D CA 1.286 55.152 54.000 -0.224 0.000 0.839 237 D CB -0.017 40.778 40.800 -0.008 0.000 0.948 237 D HN 0.665 nan 8.370 nan 0.000 0.460 238 D N 0.866 121.204 120.400 -0.104 0.000 2.182 238 D HA -0.127 4.495 4.640 -0.031 0.000 0.201 238 D C 1.329 177.590 176.300 -0.064 0.000 0.986 238 D CA 0.811 54.787 54.000 -0.040 0.000 0.847 238 D CB -0.170 40.650 40.800 0.033 0.000 0.942 238 D HN 0.453 nan 8.370 nan 0.000 0.467 239 E N -0.100 120.024 120.200 -0.126 0.000 2.463 239 E HA 0.102 4.433 4.350 -0.031 0.000 0.193 239 E C 0.275 176.797 176.600 -0.129 0.000 1.041 239 E CA -0.045 56.288 56.400 -0.112 0.000 0.879 239 E CB 0.305 29.939 29.700 -0.111 0.000 0.997 239 E HN 0.169 nan 8.360 nan 0.000 0.478 240 N N 0.101 118.700 118.700 -0.168 0.000 2.466 240 N HA 0.142 4.863 4.740 -0.031 0.000 0.272 240 N C 0.511 176.009 175.510 -0.020 0.000 1.455 240 N CA 0.093 53.085 53.050 -0.098 0.000 0.875 240 N CB 1.337 39.707 38.487 -0.194 0.000 1.372 240 N HN 0.028 nan 8.380 nan 0.000 0.492 241 A N 0.577 123.385 122.820 -0.021 0.000 2.019 241 A HA -0.151 4.150 4.320 -0.031 0.000 0.219 241 A C 1.931 179.527 177.584 0.020 0.000 1.164 241 A CA 2.281 54.321 52.037 0.005 0.000 0.644 241 A CB -0.635 18.365 19.000 -0.001 0.000 0.805 241 A HN 0.454 nan 8.150 nan 0.000 0.449 242 D N -0.823 119.589 120.400 0.021 0.000 2.234 242 D HA 0.056 4.677 4.640 -0.031 0.000 0.205 242 D C 0.933 177.257 176.300 0.041 0.000 0.962 242 D CA 1.176 55.193 54.000 0.028 0.000 0.855 242 D CB -0.099 40.716 40.800 0.026 0.000 0.951 242 D HN 0.237 nan 8.370 nan 0.000 0.500 243 K N -0.026 120.411 120.400 0.060 0.000 2.992 243 K HA 0.222 4.523 4.320 -0.031 0.000 0.178 243 K C -2.296 174.385 176.600 0.134 0.000 1.122 243 K CA -1.304 55.031 56.287 0.080 0.000 0.926 243 K CB 1.973 34.522 32.500 0.081 0.000 1.121 243 K HN 0.151 nan 8.250 nan 0.000 0.610 244 P HA -0.094 nan 4.420 nan 0.000 0.220 244 P C 0.064 177.475 177.300 0.185 0.000 1.148 244 P CA 1.040 64.247 63.100 0.178 0.000 0.803 244 P CB 0.408 32.171 31.700 0.105 0.000 0.782 245 D N -0.531 119.916 120.400 0.079 0.000 2.325 245 D HA 0.183 4.805 4.640 -0.031 0.000 0.225 245 D C 1.764 178.021 176.300 -0.072 0.000 1.096 245 D CA 0.104 54.098 54.000 -0.010 0.000 0.844 245 D CB -0.121 40.667 40.800 -0.020 0.000 0.925 245 D HN 0.061 nan 8.370 nan 0.000 0.513 246 A N 0.896 123.714 122.820 -0.003 0.000 1.927 246 A HA -0.228 4.073 4.320 -0.031 0.000 0.220 246 A C 2.056 179.494 177.584 -0.242 0.000 1.185 246 A CA 1.143 53.155 52.037 -0.041 0.000 0.639 246 A CB -0.497 18.601 19.000 0.162 0.000 0.820 246 A HN 0.288 nan 8.150 nan 0.000 0.451 247 L N -0.008 120.916 121.223 -0.498 0.000 2.027 247 L HA -0.107 4.215 4.340 -0.031 0.000 0.206 247 L C 2.562 179.179 176.870 -0.420 0.000 1.074 247 L CA 2.556 57.037 54.840 -0.598 0.000 0.745 247 L CB -0.631 40.886 42.059 -0.903 0.000 0.898 247 L HN 0.238 nan 8.230 nan 0.000 0.433 248 K N -0.726 119.487 120.400 -0.311 0.000 2.097 248 K HA -0.137 4.164 4.320 -0.031 0.000 0.206 248 K C 1.814 178.303 176.600 -0.186 0.000 1.049 248 K CA 1.343 57.507 56.287 -0.206 0.000 0.933 248 K CB -0.959 31.459 32.500 -0.137 0.000 0.717 248 K HN 0.526 nan 8.250 nan 0.000 0.442 249 D N 0.309 120.602 120.400 -0.179 0.000 2.097 249 D HA -0.066 4.556 4.640 -0.031 0.000 0.195 249 D C 1.825 178.010 176.300 -0.191 0.000 0.989 249 D CA 0.793 54.709 54.000 -0.140 0.000 0.827 249 D CB -0.408 40.331 40.800 -0.102 0.000 0.966 249 D HN 0.057 nan 8.370 nan 0.000 0.456 250 L N 1.332 122.367 121.223 -0.313 0.000 2.012 250 L HA -0.181 4.141 4.340 -0.031 0.000 0.210 250 L C 1.795 178.299 176.870 -0.610 0.000 1.073 250 L CA 1.850 56.391 54.840 -0.498 0.000 0.748 250 L CB -0.533 41.059 42.059 -0.779 0.000 0.891 250 L HN 0.018 nan 8.230 nan 0.000 0.431 251 E N -0.650 119.207 120.200 -0.573 0.000 2.265 251 E HA -0.189 4.142 4.350 -0.031 0.000 0.196 251 E C 1.959 178.564 176.600 0.008 0.000 0.996 251 E CA 1.185 57.411 56.400 -0.289 0.000 0.832 251 E CB -0.178 29.429 29.700 -0.155 0.000 0.756 251 E HN 0.605 nan 8.360 nan 0.000 0.491 252 K N 1.255 121.626 120.400 -0.048 0.000 2.404 252 K HA 0.035 4.337 4.320 -0.031 0.000 0.194 252 K C 0.632 177.252 176.600 0.033 0.000 1.023 252 K CA 0.043 56.333 56.287 0.005 0.000 1.094 252 K CB -0.308 32.178 32.500 -0.023 0.000 0.841 252 K HN -0.008 nan 8.250 nan 0.000 0.523 253 N N 1.315 120.044 118.700 0.048 0.000 2.497 253 N HA 0.079 4.801 4.740 -0.031 0.000 0.271 253 N C -2.148 173.435 175.510 0.121 0.000 1.142 253 N CA -2.000 51.094 53.050 0.073 0.000 0.965 253 N CB 1.816 40.344 38.487 0.069 0.000 1.077 253 N HN -0.116 nan 8.380 nan 0.000 0.462 254 P HA -0.111 nan 4.420 nan 0.000 0.218 254 P C 1.378 178.716 177.300 0.063 0.000 1.148 254 P CA 0.850 63.984 63.100 0.058 0.000 0.822 254 P CB 0.352 32.071 31.700 0.032 0.000 0.784 255 I N -1.860 118.761 120.570 0.085 0.000 2.333 255 I HA -0.145 4.007 4.170 -0.031 0.000 0.246 255 I C 2.371 178.553 176.117 0.109 0.000 1.106 255 I CA 0.919 62.264 61.300 0.076 0.000 1.411 255 I CB -1.800 36.243 38.000 0.073 0.000 1.082 255 I HN 0.172 nan 8.210 nan 0.000 0.420 256 W N 3.160 124.447 121.300 -0.022 0.000 2.338 256 W HA -0.242 4.397 4.660 -0.036 0.000 0.304 256 W C 2.056 178.554 176.519 -0.035 0.000 1.212 256 W CA 1.367 58.697 57.345 -0.027 0.000 1.264 256 W CB -0.113 29.330 29.460 -0.028 0.000 1.142 256 W HN 0.133 nan 8.180 nan 0.000 0.512 257 K N 0.449 120.899 120.400 0.084 0.000 2.362 257 K HA -0.134 4.167 4.320 -0.031 0.000 0.200 257 K C 2.151 178.683 176.600 -0.112 0.000 1.046 257 K CA 1.561 57.829 56.287 -0.032 0.000 0.952 257 K CB -0.221 32.308 32.500 0.048 0.000 0.753 257 K HN 0.091 nan 8.250 nan 0.000 0.466 258 S N 0.350 115.991 115.700 -0.098 0.000 2.527 258 S HA 0.047 4.498 4.470 -0.031 0.000 0.222 258 S C 0.692 175.199 174.600 -0.154 0.000 0.985 258 S CA -0.209 57.931 58.200 -0.099 0.000 0.921 258 S CB -0.240 62.928 63.200 -0.055 0.000 0.772 258 S HN 0.092 nan 8.310 nan 0.000 0.529 259 L N 2.295 123.366 121.223 -0.252 0.000 2.455 259 L HA 0.216 4.537 4.340 -0.031 0.000 0.272 259 L C 1.770 178.477 176.870 -0.271 0.000 1.174 259 L CA -0.316 54.347 54.840 -0.295 0.000 0.869 259 L CB 0.538 42.296 42.059 -0.502 0.000 1.130 259 L HN 0.221 nan 8.230 nan 0.000 0.474 260 K N 2.990 123.269 120.400 -0.201 0.000 2.044 260 K HA -0.263 4.038 4.320 -0.031 0.000 0.210 260 K C 1.871 178.332 176.600 -0.232 0.000 1.049 260 K CA 1.892 58.071 56.287 -0.180 0.000 0.927 260 K CB -0.045 32.380 32.500 -0.126 0.000 0.713 260 K HN 0.831 nan 8.250 nan 0.000 0.443 261 A N 0.389 123.057 122.820 -0.254 0.000 1.940 261 A HA -0.129 4.172 4.320 -0.031 0.000 0.219 261 A C 2.239 179.612 177.584 -0.351 0.000 1.176 261 A CA 1.816 53.686 52.037 -0.278 0.000 0.631 261 A CB -0.595 18.245 19.000 -0.268 0.000 0.814 261 A HN 0.203 nan 8.150 nan 0.000 0.446 262 V N 0.013 119.669 119.914 -0.430 0.000 2.358 262 V HA -0.228 3.873 4.120 -0.031 0.000 0.246 262 V C 2.391 178.317 176.094 -0.280 0.000 1.047 262 V CA 2.227 64.279 62.300 -0.413 0.000 1.035 262 V CB -0.599 30.843 31.823 -0.635 0.000 0.658 262 V HN 0.536 nan 8.190 nan 0.000 0.452 263 K N -0.029 120.213 120.400 -0.263 0.000 2.148 263 K HA -0.124 4.177 4.320 -0.031 0.000 0.204 263 K C 1.786 178.242 176.600 -0.239 0.000 1.050 263 K CA 1.247 57.412 56.287 -0.205 0.000 0.942 263 K CB -0.099 32.299 32.500 -0.170 0.000 0.724 263 K HN 0.556 nan 8.250 nan 0.000 0.446 264 E N 0.699 120.694 120.200 -0.341 0.000 2.489 264 E HA -0.078 4.254 4.350 -0.031 0.000 0.193 264 E C -0.496 175.720 176.600 -0.641 0.000 1.057 264 E CA -0.045 56.041 56.400 -0.523 0.000 0.866 264 E CB 0.129 29.401 29.700 -0.713 0.000 0.916 264 E HN 0.146 nan 8.360 nan 0.000 0.500 265 D N 0.675 120.841 120.400 -0.390 0.000 2.746 265 D HA -0.202 4.420 4.640 -0.031 0.000 0.236 265 D C -0.838 175.352 176.300 -0.184 0.000 1.129 265 D CA 0.717 54.574 54.000 -0.238 0.000 0.691 265 D CB -1.750 38.967 40.800 -0.138 0.000 1.077 265 D HN 0.506 nan 8.370 nan 0.000 0.432 266 H N -1.412 117.485 119.070 -0.289 0.000 2.502 266 H HA 0.437 4.973 4.556 -0.032 0.000 0.268 266 H C -0.309 174.419 175.328 -0.999 0.000 1.177 266 H CA -0.709 55.054 56.048 -0.475 0.000 0.961 266 H CB 0.689 30.259 29.762 -0.320 0.000 1.737 266 H HN -0.086 nan 8.280 nan 0.000 0.569 267 V N 1.911 121.372 119.914 -0.755 0.000 2.384 267 V HA 0.167 4.268 4.120 -0.031 0.000 0.287 267 V C -0.899 174.816 176.094 -0.632 0.000 1.020 267 V CA -0.773 61.152 62.300 -0.624 0.000 0.850 267 V CB 0.626 32.355 31.823 -0.158 0.000 0.987 267 V HN 0.325 nan 8.190 nan 0.000 0.436 268 Y N 3.577 123.822 120.300 -0.093 0.000 2.388 268 Y HA 0.556 5.089 4.550 -0.028 0.000 0.328 268 Y C -0.030 175.892 175.900 0.036 0.000 0.963 268 Y CA -1.150 56.895 58.100 -0.091 0.000 1.240 268 Y CB 1.426 39.714 38.460 -0.286 0.000 1.118 268 Y HN 0.341 nan 8.280 nan 0.000 0.484 269 V N 4.132 124.143 119.914 0.163 0.000 2.406 269 V HA 0.170 4.272 4.120 -0.031 0.000 0.272 269 V C 0.001 176.189 176.094 0.158 0.000 1.043 269 V CA -0.878 61.516 62.300 0.156 0.000 0.915 269 V CB 0.660 32.540 31.823 0.095 0.000 0.988 269 V HN 0.893 nan 8.190 nan 0.000 0.466 270 N N 3.046 121.857 118.700 0.185 0.000 2.725 270 N HA -0.183 4.538 4.740 -0.031 0.000 0.251 270 N C 1.503 177.066 175.510 0.088 0.000 1.031 270 N CA 1.113 54.249 53.050 0.143 0.000 0.720 270 N CB -0.944 37.623 38.487 0.133 0.000 0.930 270 N HN 1.003 nan 8.380 nan 0.000 0.543 271 S N -2.766 112.994 115.700 0.099 0.000 2.447 271 S HA 0.070 4.521 4.470 -0.031 0.000 0.233 271 S C 0.831 175.392 174.600 -0.066 0.000 1.006 271 S CA 0.667 58.882 58.200 0.025 0.000 0.957 271 S CB 0.536 63.773 63.200 0.062 0.000 0.773 271 S HN 0.150 nan 8.310 nan 0.000 0.507 272 V N 1.812 121.684 119.914 -0.070 0.000 2.864 272 V HA 0.370 4.471 4.120 -0.031 0.000 0.314 272 V C -0.155 175.918 176.094 -0.035 0.000 1.073 272 V CA -1.279 60.958 62.300 -0.105 0.000 0.956 272 V CB 1.746 33.471 31.823 -0.163 0.000 1.023 272 V HN 0.305 nan 8.190 nan 0.000 0.435 273 D N 4.582 124.926 120.400 -0.093 0.000 2.533 273 D HA 0.001 4.622 4.640 -0.031 0.000 0.236 273 D C -1.469 174.835 176.300 0.008 0.000 1.137 273 D CA -0.729 53.226 54.000 -0.075 0.000 0.867 273 D CB 1.832 42.522 40.800 -0.184 0.000 1.170 273 D HN 0.305 nan 8.370 nan 0.000 0.474 274 P HA -0.067 nan 4.420 nan 0.000 0.230 274 P C 1.352 178.702 177.300 0.083 0.000 1.158 274 P CA 0.546 63.711 63.100 0.109 0.000 0.769 274 P CB 0.223 31.982 31.700 0.098 0.000 0.807 275 L N -1.128 120.101 121.223 0.009 0.000 2.591 275 L HA 0.194 4.515 4.340 -0.031 0.000 0.228 275 L C 1.256 178.144 176.870 0.029 0.000 1.133 275 L CA -0.422 54.423 54.840 0.008 0.000 0.880 275 L CB -0.471 41.522 42.059 -0.110 0.000 1.033 275 L HN -0.131 nan 8.230 nan 0.000 0.450 276 A N -0.008 122.823 122.820 0.018 0.000 2.477 276 A HA 0.105 4.406 4.320 -0.031 0.000 0.246 276 A C 0.962 178.518 177.584 -0.047 0.000 1.078 276 A CA -0.158 51.869 52.037 -0.017 0.000 0.770 276 A CB 0.419 19.440 19.000 0.034 0.000 1.011 276 A HN 0.228 nan 8.150 nan 0.000 0.494 277 Q N 1.445 121.175 119.800 -0.116 0.000 2.402 277 Q HA 0.158 4.480 4.340 -0.031 0.000 0.206 277 Q C 1.554 177.339 176.000 -0.358 0.000 0.919 277 Q CA 1.119 56.832 55.803 -0.150 0.000 0.923 277 Q CB 0.573 29.277 28.738 -0.057 0.000 1.048 277 Q HN 1.563 nan 8.270 nan 0.000 0.515 278 G N 0.262 108.637 108.800 -0.709 0.000 2.527 278 G HA2 -0.267 3.675 3.960 -0.031 0.000 0.218 278 G HA3 -0.267 3.675 3.960 -0.031 0.000 0.218 278 G C 0.758 175.378 174.900 -0.467 0.000 1.177 278 G CA -0.065 44.393 45.100 -1.071 0.000 0.695 278 G HN 0.502 nan 8.290 nan 0.000 0.517 279 G N 1.514 110.164 108.800 -0.250 0.000 3.882 279 G HA2 0.590 4.531 3.960 -0.031 0.000 0.283 279 G HA3 0.590 4.531 3.960 -0.031 0.000 0.283 279 G C 0.354 175.266 174.900 0.021 0.000 1.283 279 G CA 1.525 46.563 45.100 -0.104 0.000 1.402 279 G HN 1.584 nan 8.290 nan 0.000 0.618 280 T N -4.348 110.188 114.554 -0.031 0.000 2.896 280 T HA 0.632 4.963 4.350 -0.031 0.000 0.297 280 T C 1.357 176.070 174.700 0.021 0.000 1.108 280 T CA 0.256 62.422 62.100 0.111 0.000 1.004 280 T CB 1.751 70.707 68.868 0.147 0.000 1.159 280 T HN 0.266 nan 8.240 nan 0.000 0.499 281 A N 0.830 123.780 122.820 0.217 0.000 1.903 281 A HA -0.078 4.223 4.320 -0.031 0.000 0.219 281 A C 1.881 179.517 177.584 0.087 0.000 1.191 281 A CA 2.044 54.136 52.037 0.092 0.000 0.638 281 A CB -1.443 17.766 19.000 0.348 0.000 0.823 281 A HN 0.962 nan 8.150 nan 0.000 0.451 282 W N 1.025 122.324 121.300 -0.002 0.000 2.381 282 W HA -0.086 4.555 4.660 -0.032 0.000 0.301 282 W C 2.563 179.083 176.519 0.001 0.000 1.205 282 W CA 1.245 58.597 57.345 0.012 0.000 1.285 282 W CB -0.852 28.633 29.460 0.041 0.000 1.133 282 W HN 0.305 nan 8.180 nan 0.000 0.521 283 S N 0.232 115.947 115.700 0.026 0.000 2.368 283 S HA -0.200 4.251 4.470 -0.031 0.000 0.225 283 S C 1.805 176.416 174.600 0.018 0.000 1.030 283 S CA 1.817 59.988 58.200 -0.048 0.000 0.999 283 S CB -0.236 62.896 63.200 -0.113 0.000 0.844 283 S HN 0.264 nan 8.310 nan 0.000 0.459 284 K N 0.835 121.142 120.400 -0.156 0.000 2.025 284 K HA -0.074 4.228 4.320 -0.031 0.000 0.207 284 K C 2.239 178.830 176.600 -0.016 0.000 1.049 284 K CA 1.523 57.658 56.287 -0.254 0.000 0.933 284 K CB -0.554 31.389 32.500 -0.930 0.000 0.714 284 K HN 0.428 nan 8.250 nan 0.000 0.438 285 V N -0.278 119.656 119.914 0.033 0.000 2.332 285 V HA -0.261 3.840 4.120 -0.031 0.000 0.248 285 V C 2.095 178.240 176.094 0.084 0.000 1.055 285 V CA 1.511 63.933 62.300 0.203 0.000 1.038 285 V CB -0.707 31.265 31.823 0.248 0.000 0.651 285 V HN 0.187 nan 8.190 nan 0.000 0.450 286 R N -0.717 119.793 120.500 0.017 0.000 2.075 286 R HA -0.009 4.312 4.340 -0.031 0.000 0.232 286 R C 2.194 178.413 176.300 -0.136 0.000 1.126 286 R CA 1.971 58.023 56.100 -0.080 0.000 0.963 286 R CB -0.546 29.636 30.300 -0.197 0.000 0.858 286 R HN 0.588 nan 8.270 nan 0.000 0.435 287 F N 1.222 121.025 119.950 -0.246 0.000 2.186 287 F HA -0.140 4.371 4.527 -0.027 0.000 0.299 287 F C 1.997 177.609 175.800 -0.313 0.000 1.090 287 F CA 0.866 58.613 58.000 -0.423 0.000 1.307 287 F CB -0.181 38.490 39.000 -0.548 0.000 1.019 287 F HN -0.073 nan 8.300 nan 0.000 0.489 288 L N 1.726 122.893 121.223 -0.093 0.000 2.013 288 L HA -0.162 4.159 4.340 -0.031 0.000 0.212 288 L C 2.531 179.257 176.870 -0.241 0.000 1.073 288 L CA 3.041 57.809 54.840 -0.121 0.000 0.753 288 L CB -1.448 40.636 42.059 0.043 0.000 0.890 288 L HN 0.150 nan 8.230 nan 0.000 0.432 289 K N -0.634 119.648 120.400 -0.197 0.000 2.103 289 K HA 0.128 4.430 4.320 -0.031 0.000 0.204 289 K C 2.167 178.605 176.600 -0.270 0.000 1.052 289 K CA 1.476 57.649 56.287 -0.190 0.000 0.945 289 K CB -1.526 30.902 32.500 -0.119 0.000 0.722 289 K HN 0.655 nan 8.250 nan 0.000 0.443 290 A N 1.106 123.703 122.820 -0.371 0.000 1.873 290 A HA 0.279 4.581 4.320 -0.031 0.000 0.215 290 A C 2.797 180.109 177.584 -0.455 0.000 1.186 290 A CA 2.036 53.837 52.037 -0.393 0.000 0.616 290 A CB -0.855 17.885 19.000 -0.435 0.000 0.823 290 A HN 0.860 nan 8.150 nan 0.000 0.442 291 A N -0.066 122.307 122.820 -0.745 0.000 1.902 291 A HA 0.146 4.448 4.320 -0.031 0.000 0.217 291 A C 2.510 179.882 177.584 -0.353 0.000 1.181 291 A CA 2.143 53.812 52.037 -0.614 0.000 0.623 291 A CB -1.058 17.351 19.000 -0.986 0.000 0.818 291 A HN 1.067 nan 8.150 nan 0.000 0.443 292 A N -0.230 122.399 122.820 -0.320 0.000 1.883 292 A HA -0.238 4.063 4.320 -0.031 0.000 0.217 292 A C 2.088 179.544 177.584 -0.213 0.000 1.186 292 A CA 1.952 53.855 52.037 -0.223 0.000 0.624 292 A CB -0.608 18.284 19.000 -0.179 0.000 0.822 292 A HN 0.699 nan 8.150 nan 0.000 0.444 293 E N -0.563 119.500 120.200 -0.227 0.000 2.051 293 E HA -0.222 4.109 4.350 -0.031 0.000 0.192 293 E C 1.776 178.216 176.600 -0.266 0.000 0.991 293 E CA 1.300 57.577 56.400 -0.205 0.000 0.799 293 E CB -0.040 29.548 29.700 -0.187 0.000 0.748 293 E HN 0.367 nan 8.360 nan 0.000 0.449 294 K N 0.493 120.653 120.400 -0.400 0.000 2.044 294 K HA -0.038 4.263 4.320 -0.031 0.000 0.204 294 K C 2.342 178.599 176.600 -0.570 0.000 1.049 294 K CA 0.650 56.519 56.287 -0.697 0.000 0.945 294 K CB -0.460 31.226 32.500 -1.356 0.000 0.724 294 K HN 0.264 nan 8.250 nan 0.000 0.440 295 L N 1.349 122.299 121.223 -0.456 0.000 2.131 295 L HA -0.129 4.193 4.340 -0.031 0.000 0.210 295 L C 2.295 179.026 176.870 -0.232 0.000 1.092 295 L CA 1.689 56.274 54.840 -0.424 0.000 0.759 295 L CB -0.766 41.083 42.059 -0.350 0.000 0.903 295 L HN 0.298 nan 8.230 nan 0.000 0.435 296 T N -4.632 109.813 114.554 -0.182 0.000 3.060 296 T HA 0.156 4.488 4.350 -0.031 0.000 0.249 296 T C 1.183 175.838 174.700 -0.075 0.000 1.079 296 T CA 0.657 62.694 62.100 -0.105 0.000 1.013 296 T CB 0.185 68.996 68.868 -0.095 0.000 0.975 296 T HN 0.353 nan 8.240 nan 0.000 0.518 297 Q N -1.008 118.733 119.800 -0.098 0.000 2.453 297 Q HA -0.056 4.265 4.340 -0.031 0.000 0.294 297 Q C 0.158 176.134 176.000 -0.040 0.000 1.295 297 Q CA 1.850 57.625 55.803 -0.046 0.000 0.853 297 Q CB -3.056 25.700 28.738 0.031 0.000 1.193 297 Q HN 1.968 nan 8.270 nan 0.000 0.461 298 N N -2.225 116.435 118.700 -0.066 0.000 2.537 298 N HA 0.838 5.559 4.740 -0.031 0.000 0.281 298 N C 0.642 176.112 175.510 -0.066 0.000 1.097 298 N CA 0.730 53.748 53.050 -0.052 0.000 0.964 298 N CB 0.344 38.806 38.487 -0.041 0.000 1.588 298 N HN 1.374 nan 8.380 nan 0.000 0.511 299 K N 0.238 120.605 120.400 -0.056 0.000 2.280 299 K HA 0.302 4.603 4.320 -0.031 0.000 0.202 299 K C 2.630 179.196 176.600 -0.056 0.000 1.047 299 K CA 2.017 58.268 56.287 -0.060 0.000 0.942 299 K CB -1.474 30.999 32.500 -0.045 0.000 0.739 299 K HN 1.830 nan 8.250 nan 0.000 0.457 300 L N 0.100 121.294 121.223 -0.048 0.000 2.127 300 L HA 0.441 4.763 4.340 -0.031 0.000 0.211 300 L C 2.306 179.145 176.870 -0.053 0.000 1.089 300 L CA 1.976 56.790 54.840 -0.044 0.000 0.757 300 L CB -2.034 40.003 42.059 -0.036 0.000 0.899 300 L HN 0.805 nan 8.230 nan 0.000 0.434 301 A N 0.000 122.780 122.820 -0.067 0.000 2.254 301 A HA 0.000 4.301 4.320 -0.031 0.000 0.244 301 A CA 0.000 51.989 52.037 -0.079 0.000 0.836 301 A CB 0.000 18.941 19.000 -0.098 0.000 0.831 301 A HN 0.000 nan 8.150 nan 0.000 0.486