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 3jq9_1_B DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE XNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.550 176.600 -0.083 0.000 1.382 2 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 2 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 3 A N 5.773 128.532 122.820 -0.102 0.000 2.409 3 A HA 0.598 4.918 4.320 -0.000 0.000 0.262 3 A C -2.104 175.370 177.584 -0.184 0.000 1.113 3 A CA -0.982 50.954 52.037 -0.168 0.000 0.790 3 A CB -0.042 18.850 19.000 -0.181 0.000 1.046 3 A HN 0.431 nan 8.150 nan 0.000 0.496 4 P HA 0.401 nan 4.420 nan 0.000 0.272 4 P C -0.528 176.727 177.300 -0.076 0.000 1.240 4 P CA -0.040 62.951 63.100 -0.182 0.000 0.791 4 P CB 1.099 32.604 31.700 -0.324 0.000 0.978 5 A N 0.627 123.479 122.820 0.054 0.000 2.386 5 A HA 0.744 5.064 4.320 -0.000 0.000 0.311 5 A C -0.919 176.727 177.584 0.104 0.000 1.068 5 A CA -0.651 51.391 52.037 0.009 0.000 0.743 5 A CB 1.464 20.420 19.000 -0.074 0.000 1.258 5 A HN 0.595 nan 8.150 nan 0.000 0.429 6 A N 1.258 124.092 122.820 0.023 0.000 2.386 6 A HA 0.705 5.025 4.320 -0.000 0.000 0.311 6 A C -0.951 176.630 177.584 -0.005 0.000 1.068 6 A CA -0.472 51.525 52.037 -0.067 0.000 0.743 6 A CB 1.380 20.203 19.000 -0.294 0.000 1.258 6 A HN 1.178 nan 8.150 nan 0.000 0.429 7 V N 2.236 122.137 119.914 -0.022 0.000 2.394 7 V HA 0.516 4.636 4.120 -0.000 0.000 0.282 7 V C -0.486 175.586 176.094 -0.036 0.000 1.031 7 V CA -0.385 61.922 62.300 0.012 0.000 0.881 7 V CB 1.369 33.207 31.823 0.025 0.000 0.982 7 V HN 0.633 nan 8.190 nan 0.000 0.451 8 V N 4.033 123.956 119.914 0.015 0.000 2.482 8 V HA 0.395 4.515 4.120 -0.000 0.000 0.295 8 V C 0.319 176.459 176.094 0.077 0.000 1.026 8 V CA -0.601 61.704 62.300 0.009 0.000 0.856 8 V CB 2.098 33.924 31.823 0.005 0.000 1.001 8 V HN 1.001 nan 8.190 nan 0.000 0.424 9 T N 0.836 115.413 114.554 0.039 0.000 2.913 9 T HA 0.513 4.863 4.350 -0.000 0.000 0.297 9 T C 1.000 175.830 174.700 0.217 0.000 1.029 9 T CA 0.376 62.530 62.100 0.090 0.000 1.104 9 T CB 1.314 70.118 68.868 -0.106 0.000 0.964 9 T HN 1.988 nan 8.240 nan 0.000 0.532 10 G N 1.324 110.404 108.800 0.467 0.000 2.386 10 G HA2 0.037 3.997 3.960 -0.000 0.000 0.295 10 G HA3 0.037 3.997 3.960 -0.000 0.000 0.295 10 G C 0.554 175.551 174.900 0.162 0.000 0.979 10 G CA -0.049 45.213 45.100 0.271 0.000 1.193 10 G HN 1.598 nan 8.290 nan 0.000 0.508 11 A N -0.547 122.369 122.820 0.159 0.000 2.500 11 A HA 0.767 5.087 4.320 -0.000 0.000 0.267 11 A C 2.097 179.720 177.584 0.065 0.000 1.290 11 A CA 1.114 53.209 52.037 0.098 0.000 0.928 11 A CB 0.048 19.108 19.000 0.099 0.000 1.066 11 A HN 1.716 nan 8.150 nan 0.000 0.516 12 A N 0.869 123.730 122.820 0.069 0.000 1.897 12 A HA 0.175 4.495 4.320 -0.000 0.000 0.215 12 A C 1.229 178.816 177.584 0.004 0.000 1.181 12 A CA 1.477 53.525 52.037 0.018 0.000 0.620 12 A CB -0.052 18.957 19.000 0.015 0.000 0.821 12 A HN 0.616 nan 8.150 nan 0.000 0.443 13 K N -3.187 117.225 120.400 0.021 0.000 2.430 13 K HA 0.686 5.006 4.320 -0.000 0.000 0.268 13 K C -0.031 176.576 176.600 0.012 0.000 1.043 13 K CA -0.961 55.331 56.287 0.010 0.000 0.899 13 K CB 1.474 33.979 32.500 0.007 0.000 1.472 13 K HN 0.116 nan 8.250 nan 0.000 0.451 14 R N -0.696 119.805 120.500 0.001 0.000 3.878 14 R HA -0.278 4.062 4.340 -0.000 0.000 0.446 14 R C 1.539 177.834 176.300 -0.008 0.000 0.241 14 R CA 1.484 57.580 56.100 -0.006 0.000 1.411 14 R CB -1.784 28.511 30.300 -0.008 0.000 1.019 14 R HN 0.711 nan 8.270 nan 0.000 0.555 15 I N 0.379 120.940 120.570 -0.016 0.000 2.163 15 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 15 I C 2.498 178.610 176.117 -0.008 0.000 1.085 15 I CA 1.994 63.283 61.300 -0.018 0.000 1.347 15 I CB -0.754 37.227 38.000 -0.032 0.000 1.044 15 I HN 0.803 nan 8.210 nan 0.000 0.408 16 G N 0.427 109.229 108.800 0.004 0.000 2.442 16 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.219 16 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.219 16 G C 1.808 176.718 174.900 0.016 0.000 1.141 16 G CA 0.607 45.717 45.100 0.016 0.000 0.763 16 G HN 0.293 nan 8.290 nan 0.000 0.554 17 R N 0.427 120.934 120.500 0.013 0.000 2.075 17 R HA 0.031 4.371 4.340 -0.000 0.000 0.232 17 R C 2.873 179.173 176.300 0.000 0.000 1.126 17 R CA 1.330 57.433 56.100 0.006 0.000 0.963 17 R CB -0.325 29.974 30.300 -0.001 0.000 0.858 17 R HN 0.303 nan 8.270 nan 0.000 0.435 18 A N 0.789 123.608 122.820 -0.002 0.000 1.969 18 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 18 A C 2.071 179.654 177.584 -0.001 0.000 1.169 18 A CA 1.125 53.161 52.037 -0.002 0.000 0.635 18 A CB -0.355 18.642 19.000 -0.006 0.000 0.810 18 A HN 0.330 nan 8.150 nan 0.000 0.445 19 I N -0.432 120.133 120.570 -0.007 0.000 2.353 19 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 19 I C 2.889 178.995 176.117 -0.019 0.000 1.119 19 I CA 0.885 62.173 61.300 -0.019 0.000 1.417 19 I CB -0.255 37.726 38.000 -0.032 0.000 1.078 19 I HN 0.339 nan 8.210 nan 0.000 0.421 20 A N 0.554 123.372 122.820 -0.003 0.000 1.873 20 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 20 A C 2.437 180.046 177.584 0.041 0.000 1.186 20 A CA 1.514 53.558 52.037 0.013 0.000 0.616 20 A CB -0.949 18.064 19.000 0.023 0.000 0.823 20 A HN 0.188 nan 8.150 nan 0.000 0.442 21 V N 0.610 120.540 119.914 0.026 0.000 2.287 21 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 21 V C 2.587 178.728 176.094 0.079 0.000 1.053 21 V CA 2.283 64.605 62.300 0.036 0.000 1.027 21 V CB -0.657 31.170 31.823 0.007 0.000 0.646 21 V HN 0.448 nan 8.190 nan 0.000 0.447 22 K N -0.306 120.124 120.400 0.050 0.000 2.032 22 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 22 K C 2.113 178.760 176.600 0.077 0.000 1.048 22 K CA 1.510 57.830 56.287 0.054 0.000 0.927 22 K CB -0.516 32.001 32.500 0.029 0.000 0.712 22 K HN 0.394 nan 8.250 nan 0.000 0.441 23 L N -0.059 121.195 121.223 0.052 0.000 2.141 23 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 23 L C 2.713 179.701 176.870 0.197 0.000 1.094 23 L CA 0.989 55.863 54.840 0.057 0.000 0.763 23 L CB -0.494 41.460 42.059 -0.176 0.000 0.908 23 L HN 0.343 nan 8.230 nan 0.000 0.437 24 H N 0.475 119.584 119.070 0.065 0.000 2.321 24 H HA -0.170 4.385 4.556 -0.000 0.000 0.300 24 H C 2.074 177.431 175.328 0.049 0.000 1.087 24 H CA 1.885 57.966 56.048 0.055 0.000 1.319 24 H CB 0.239 30.016 29.762 0.024 0.000 1.379 24 H HN 0.425 nan 8.280 nan 0.000 0.501 25 Q N -0.499 119.399 119.800 0.163 0.000 2.224 25 Q HA -0.073 4.267 4.340 -0.000 0.000 0.203 25 Q C 2.126 178.147 176.000 0.035 0.000 0.970 25 Q CA 1.625 57.484 55.803 0.094 0.000 0.865 25 Q CB 0.191 28.989 28.738 0.100 0.000 0.922 25 Q HN 0.415 nan 8.270 nan 0.000 0.445 26 T N -0.984 113.612 114.554 0.069 0.000 2.915 26 T HA -0.008 4.342 4.350 -0.000 0.000 0.269 26 T C 1.146 175.826 174.700 -0.035 0.000 1.071 26 T CA 1.173 63.310 62.100 0.062 0.000 1.132 26 T CB 0.031 69.004 68.868 0.175 0.000 0.878 26 T HN 0.586 nan 8.240 nan 0.000 0.479 27 G N -0.129 108.622 108.800 -0.081 0.000 2.147 27 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.128 27 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.128 27 G C -0.235 174.492 174.900 -0.289 0.000 1.026 27 G CA -0.794 44.178 45.100 -0.213 0.000 0.693 27 G HN 0.457 nan 8.290 nan 0.000 0.499 28 Y N 0.562 120.739 120.300 -0.205 0.000 2.335 28 Y HA 0.650 5.200 4.550 -0.000 0.000 0.323 28 Y C 1.357 177.087 175.900 -0.284 0.000 1.224 28 Y CA -0.387 57.591 58.100 -0.203 0.000 1.241 28 Y CB 0.826 39.207 38.460 -0.131 0.000 1.235 28 Y HN 0.056 nan 8.280 nan 0.000 0.492 29 R N 2.075 122.454 120.500 -0.202 0.000 2.229 29 R HA 0.469 4.808 4.340 -0.000 0.000 0.328 29 R C -1.099 174.931 176.300 -0.450 0.000 1.009 29 R CA -0.763 55.020 56.100 -0.527 0.000 0.864 29 R CB 0.825 30.448 30.300 -1.130 0.000 1.085 29 R HN 0.489 nan 8.270 nan 0.000 0.453 30 V N 0.177 119.999 119.914 -0.154 0.000 2.713 30 V HA 0.580 4.699 4.120 -0.000 0.000 0.307 30 V C -0.017 176.235 176.094 0.263 0.000 1.052 30 V CA -0.870 61.464 62.300 0.057 0.000 0.967 30 V CB 2.021 33.905 31.823 0.103 0.000 1.019 30 V HN 0.366 nan 8.190 nan 0.000 0.459 31 V N 4.908 124.969 119.914 0.245 0.000 2.326 31 V HA 0.429 4.548 4.120 -0.000 0.000 0.281 31 V C -0.006 176.204 176.094 0.194 0.000 1.015 31 V CA -0.257 62.203 62.300 0.267 0.000 0.823 31 V CB 0.905 32.879 31.823 0.251 0.000 1.009 31 V HN 0.787 nan 8.190 nan 0.000 0.436 32 I N 5.599 126.280 120.570 0.186 0.000 2.347 32 I HA 0.209 4.379 4.170 -0.000 0.000 0.294 32 I C 0.601 176.866 176.117 0.247 0.000 1.090 32 I CA 0.110 61.513 61.300 0.171 0.000 1.314 32 I CB 0.026 38.093 38.000 0.111 0.000 1.423 32 I HN 0.636 nan 8.210 nan 0.000 0.503 33 H N 8.234 127.400 119.070 0.161 0.000 2.481 33 H HA 0.393 4.949 4.556 -0.000 0.000 0.339 33 H C -1.388 174.090 175.328 0.249 0.000 1.131 33 H CA -0.297 55.853 56.048 0.170 0.000 1.301 33 H CB 1.315 31.125 29.762 0.079 0.000 1.476 33 H HN 0.598 nan 8.280 nan 0.000 0.529 34 Y N 1.862 121.696 120.300 -0.777 0.000 2.655 34 Y HA 0.271 4.821 4.550 -0.000 0.000 0.336 34 Y C 0.059 175.687 175.900 -0.454 0.000 1.154 34 Y CA -0.907 56.928 58.100 -0.441 0.000 1.055 34 Y CB 1.304 39.661 38.460 -0.172 0.000 1.295 34 Y HN 0.666 nan 8.280 nan 0.000 0.465 35 H N 0.010 118.955 119.070 -0.207 0.000 2.249 35 H HA 0.265 4.821 4.556 -0.000 0.000 0.261 35 H C 0.085 175.402 175.328 -0.019 0.000 0.976 35 H CA 0.548 56.492 56.048 -0.173 0.000 1.322 35 H CB 0.683 30.438 29.762 -0.011 0.000 1.418 35 H HN 0.746 nan 8.280 nan 0.000 0.561 36 N N 0.366 119.064 118.700 -0.003 0.000 2.407 36 N HA 0.027 4.767 4.740 -0.000 0.000 0.182 36 N C 0.068 175.641 175.510 0.104 0.000 1.079 36 N CA 0.195 53.229 53.050 -0.028 0.000 0.882 36 N CB 0.606 39.064 38.487 -0.050 0.000 1.106 36 N HN 0.017 nan 8.380 nan 0.000 0.461 37 S N 1.466 117.256 115.700 0.150 0.000 3.900 37 S HA 0.280 4.749 4.470 -0.000 0.000 0.248 37 S C 1.252 175.793 174.600 -0.098 0.000 1.310 37 S CA -0.301 57.928 58.200 0.048 0.000 0.915 37 S CB 0.372 63.594 63.200 0.037 0.000 1.588 37 S HN 0.312 nan 8.310 nan 0.000 0.472 38 A N 2.125 124.873 122.820 -0.122 0.000 1.874 38 A HA -0.047 4.273 4.320 -0.000 0.000 0.214 38 A C 2.039 179.410 177.584 -0.355 0.000 1.189 38 A CA 0.854 52.654 52.037 -0.395 0.000 0.615 38 A CB -0.332 18.633 19.000 -0.059 0.000 0.830 38 A HN 0.640 nan 8.150 nan 0.000 0.443 39 E N -0.185 119.908 120.200 -0.179 0.000 2.106 39 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 39 E C 2.068 178.583 176.600 -0.140 0.000 0.984 39 E CA 0.925 57.245 56.400 -0.133 0.000 0.806 39 E CB -0.173 29.480 29.700 -0.077 0.000 0.750 39 E HN 0.549 nan 8.360 nan 0.000 0.458 40 A N 0.850 123.585 122.820 -0.141 0.000 1.929 40 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 40 A C 2.305 179.803 177.584 -0.144 0.000 1.176 40 A CA 1.313 53.283 52.037 -0.112 0.000 0.628 40 A CB -0.458 18.499 19.000 -0.072 0.000 0.816 40 A HN 0.364 nan 8.150 nan 0.000 0.444 41 A N -0.446 122.224 122.820 -0.249 0.000 1.898 41 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 41 A C 2.197 179.653 177.584 -0.214 0.000 1.181 41 A CA 1.766 53.642 52.037 -0.269 0.000 0.620 41 A CB -0.772 17.893 19.000 -0.557 0.000 0.819 41 A HN 0.346 nan 8.150 nan 0.000 0.442 42 V N -0.766 119.002 119.914 -0.243 0.000 2.323 42 V HA -0.165 3.955 4.120 -0.000 0.000 0.244 42 V C 2.721 178.757 176.094 -0.096 0.000 1.041 42 V CA 2.136 64.347 62.300 -0.149 0.000 1.025 42 V CB -0.785 30.953 31.823 -0.142 0.000 0.656 42 V HN 0.613 nan 8.190 nan 0.000 0.451 43 S N -0.077 115.565 115.700 -0.096 0.000 2.419 43 S HA -0.190 4.280 4.470 -0.000 0.000 0.235 43 S C 1.890 176.452 174.600 -0.063 0.000 1.019 43 S CA 1.916 60.075 58.200 -0.069 0.000 0.982 43 S CB -0.339 62.823 63.200 -0.064 0.000 0.789 43 S HN 0.469 nan 8.310 nan 0.000 0.490 44 L N 1.487 122.667 121.223 -0.071 0.000 2.072 44 L HA 0.274 4.614 4.340 -0.000 0.000 0.205 44 L C 2.369 179.198 176.870 -0.069 0.000 1.079 44 L CA 1.966 56.767 54.840 -0.066 0.000 0.752 44 L CB -1.068 40.956 42.059 -0.058 0.000 0.906 44 L HN 0.234 nan 8.230 nan 0.000 0.436 45 A N -0.696 122.091 122.820 -0.055 0.000 1.969 45 A HA -0.177 4.142 4.320 -0.000 0.000 0.218 45 A C 1.917 179.482 177.584 -0.032 0.000 1.169 45 A CA 1.715 53.732 52.037 -0.032 0.000 0.635 45 A CB -0.760 18.236 19.000 -0.006 0.000 0.810 45 A HN 0.540 nan 8.150 nan 0.000 0.445 46 D N -0.505 119.873 120.400 -0.037 0.000 2.117 46 D HA -0.135 4.504 4.640 -0.000 0.000 0.198 46 D C 1.853 178.131 176.300 -0.037 0.000 0.982 46 D CA 1.351 55.334 54.000 -0.028 0.000 0.828 46 D CB -0.335 40.448 40.800 -0.029 0.000 0.967 46 D HN 0.671 nan 8.370 nan 0.000 0.464 47 E N -0.105 120.061 120.200 -0.056 0.000 2.204 47 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 47 E C 1.993 178.528 176.600 -0.109 0.000 0.989 47 E CA 0.352 56.713 56.400 -0.066 0.000 0.824 47 E CB 0.123 29.784 29.700 -0.066 0.000 0.756 47 E HN 0.255 nan 8.360 nan 0.000 0.477 48 L N 0.271 121.392 121.223 -0.170 0.000 2.298 48 L HA 0.002 4.342 4.340 -0.000 0.000 0.209 48 L C 2.012 178.799 176.870 -0.137 0.000 1.084 48 L CA 0.199 54.814 54.840 -0.374 0.000 0.816 48 L CB -0.148 41.566 42.059 -0.576 0.000 0.967 48 L HN 0.027 nan 8.230 nan 0.000 0.460 49 N N 0.459 119.144 118.700 -0.025 0.000 2.331 49 N HA -0.138 4.601 4.740 -0.000 0.000 0.180 49 N C 1.699 177.236 175.510 0.046 0.000 1.019 49 N CA 0.877 53.959 53.050 0.054 0.000 0.881 49 N CB 0.091 38.609 38.487 0.052 0.000 0.972 49 N HN 0.255 nan 8.380 nan 0.000 0.435 50 K N 1.018 121.428 120.400 0.016 0.000 2.097 50 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 50 K C 1.423 178.043 176.600 0.034 0.000 1.049 50 K CA 1.004 57.302 56.287 0.018 0.000 0.933 50 K CB 0.280 32.780 32.500 0.001 0.000 0.717 50 K HN 0.104 nan 8.250 nan 0.000 0.442 51 E N 0.102 120.332 120.200 0.050 0.000 2.076 51 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 51 E C 0.250 176.918 176.600 0.113 0.000 0.979 51 E CA 0.863 57.316 56.400 0.087 0.000 0.807 51 E CB 0.315 30.093 29.700 0.130 0.000 0.761 51 E HN 0.157 nan 8.360 nan 0.000 0.454 52 R N 0.577 121.170 120.500 0.156 0.000 2.515 52 R HA 0.250 4.590 4.340 -0.000 0.000 0.291 52 R C -0.740 175.629 176.300 0.116 0.000 1.046 52 R CA -0.260 55.911 56.100 0.119 0.000 0.914 52 R CB 2.171 32.526 30.300 0.091 0.000 1.191 52 R HN -0.103 nan 8.270 nan 0.000 0.435 53 S N 2.514 118.261 115.700 0.077 0.000 2.549 53 S HA -0.006 4.463 4.470 -0.000 0.000 0.286 53 S C 0.329 174.987 174.600 0.097 0.000 1.314 53 S CA 0.080 58.325 58.200 0.075 0.000 1.062 53 S CB 0.143 63.375 63.200 0.053 0.000 0.865 53 S HN 0.718 nan 8.310 nan 0.000 0.498 54 N N 2.216 120.985 118.700 0.115 0.000 2.714 54 N HA -0.141 4.599 4.740 -0.000 0.000 0.253 54 N C 0.586 176.252 175.510 0.259 0.000 1.024 54 N CA 1.332 54.480 53.050 0.163 0.000 0.726 54 N CB -2.082 36.482 38.487 0.129 0.000 0.908 54 N HN 0.840 nan 8.380 nan 0.000 0.542 55 T N -5.024 109.686 114.554 0.260 0.000 2.954 55 T HA 0.529 4.879 4.350 -0.000 0.000 0.252 55 T C 0.598 175.476 174.700 0.297 0.000 0.983 55 T CA 0.529 62.759 62.100 0.217 0.000 0.941 55 T CB 0.687 69.648 68.868 0.156 0.000 1.141 55 T HN 0.484 nan 8.240 nan 0.000 0.500 56 A N 1.779 124.801 122.820 0.336 0.000 2.350 56 A HA 0.847 5.167 4.320 -0.000 0.000 0.324 56 A C -0.454 177.302 177.584 0.287 0.000 1.118 56 A CA -0.747 51.478 52.037 0.313 0.000 0.783 56 A CB 1.677 20.762 19.000 0.142 0.000 1.236 56 A HN 0.896 nan 8.150 nan 0.000 0.457 57 V N 0.059 120.141 119.914 0.279 0.000 3.078 57 V HA 0.887 5.007 4.120 -0.000 0.000 0.311 57 V C -0.046 176.129 176.094 0.135 0.000 1.138 57 V CA -0.743 61.640 62.300 0.138 0.000 1.007 57 V CB 1.024 32.858 31.823 0.019 0.000 1.045 57 V HN 1.340 nan 8.190 nan 0.000 0.432 58 V N -0.740 119.240 119.914 0.109 0.000 2.834 58 V HA 0.879 4.999 4.120 -0.000 0.000 0.313 58 V C -0.025 176.191 176.094 0.205 0.000 1.060 58 V CA -0.485 61.916 62.300 0.168 0.000 0.989 58 V CB 1.266 33.165 31.823 0.127 0.000 1.041 58 V HN 1.524 nan 8.190 nan 0.000 0.459 59 C N 3.708 123.173 119.300 0.274 0.000 2.833 59 C HA 0.400 4.860 4.460 -0.000 0.000 0.383 59 C C -0.688 174.268 174.990 -0.056 0.000 1.058 59 C CA -0.277 58.831 59.018 0.151 0.000 1.259 59 C CB 0.857 28.691 27.740 0.156 0.000 1.726 59 C HN 1.083 nan 8.230 nan 0.000 0.484 60 Q N 3.135 122.783 119.800 -0.254 0.000 2.243 60 Q HA 0.751 5.091 4.340 -0.000 0.000 0.252 60 Q C -0.491 175.375 176.000 -0.225 0.000 0.909 60 Q CA 0.238 55.632 55.803 -0.682 0.000 0.922 60 Q CB 1.855 30.148 28.738 -0.742 0.000 1.215 60 Q HN 1.076 nan 8.270 nan 0.000 0.427 61 A N 3.506 126.251 122.820 -0.125 0.000 2.577 61 A HA 0.318 4.638 4.320 -0.000 0.000 0.297 61 A C -1.587 176.159 177.584 0.269 0.000 1.060 61 A CA -0.778 51.341 52.037 0.137 0.000 0.697 61 A CB 1.399 20.526 19.000 0.212 0.000 1.281 61 A HN 0.664 nan 8.150 nan 0.000 0.402 62 D N 1.245 121.770 120.400 0.207 0.000 2.264 62 D HA 0.530 5.170 4.640 -0.000 0.000 0.250 62 D C 0.352 176.677 176.300 0.042 0.000 1.113 62 D CA -0.114 53.980 54.000 0.157 0.000 0.871 62 D CB 1.128 42.046 40.800 0.197 0.000 1.167 62 D HN 0.368 nan 8.370 nan 0.000 0.447 63 L N 2.234 123.428 121.223 -0.049 0.000 2.728 63 L HA 0.163 4.502 4.340 -0.000 0.000 0.238 63 L C 0.773 177.624 176.870 -0.030 0.000 1.143 63 L CA -0.115 54.705 54.840 -0.035 0.000 0.937 63 L CB 0.338 42.367 42.059 -0.050 0.000 1.225 63 L HN 0.268 nan 8.230 nan 0.000 0.507 64 T N 1.327 115.858 114.554 -0.039 0.000 2.902 64 T HA -0.073 4.277 4.350 -0.000 0.000 0.301 64 T C 0.506 175.213 174.700 0.011 0.000 1.012 64 T CA 0.186 62.283 62.100 -0.006 0.000 1.151 64 T CB 0.150 69.023 68.868 0.009 0.000 0.946 64 T HN 0.260 nan 8.240 nan 0.000 0.542 65 N N 2.198 120.907 118.700 0.015 0.000 2.412 65 N HA 0.133 4.873 4.740 -0.000 0.000 0.254 65 N C -0.181 175.340 175.510 0.018 0.000 1.232 65 N CA 0.113 53.172 53.050 0.015 0.000 0.880 65 N CB 0.323 38.816 38.487 0.009 0.000 1.076 65 N HN 0.792 nan 8.380 nan 0.000 0.458 66 S N 1.684 117.396 115.700 0.019 0.000 2.643 66 S HA 0.132 4.601 4.470 -0.000 0.000 0.266 66 S C -0.092 174.520 174.600 0.019 0.000 1.130 66 S CA -0.929 57.282 58.200 0.019 0.000 0.817 66 S CB 0.511 63.725 63.200 0.022 0.000 1.107 66 S HN 0.657 nan 8.310 nan 0.000 0.471 67 N N -0.037 118.674 118.700 0.017 0.000 2.550 67 N HA 0.012 4.752 4.740 -0.000 0.000 0.186 67 N C 1.485 177.007 175.510 0.020 0.000 1.110 67 N CA 1.013 54.073 53.050 0.017 0.000 0.912 67 N CB -0.116 38.379 38.487 0.013 0.000 0.968 67 N HN 0.628 nan 8.380 nan 0.000 0.448 68 V N -2.275 117.652 119.914 0.021 0.000 3.650 68 V HA 0.189 4.309 4.120 -0.000 0.000 0.271 68 V C 1.712 177.821 176.094 0.025 0.000 1.281 68 V CA 0.082 62.395 62.300 0.022 0.000 1.120 68 V CB -0.380 31.456 31.823 0.021 0.000 0.856 68 V HN 0.086 nan 8.190 nan 0.000 0.443 69 L N 1.481 122.721 121.223 0.028 0.000 2.012 69 L HA 0.057 4.397 4.340 -0.000 0.000 0.210 69 L C 0.041 176.931 176.870 0.033 0.000 1.073 69 L CA 2.566 57.424 54.840 0.030 0.000 0.748 69 L CB -1.544 40.533 42.059 0.031 0.000 0.891 69 L HN 0.260 nan 8.230 nan 0.000 0.431 70 P HA -0.255 nan 4.420 nan 0.000 0.216 70 P C 1.561 178.875 177.300 0.024 0.000 1.157 70 P CA 2.371 65.495 63.100 0.040 0.000 0.880 70 P CB -0.249 31.477 31.700 0.044 0.000 0.791 71 A N -0.898 121.935 122.820 0.021 0.000 1.902 71 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 71 A C 2.379 179.975 177.584 0.020 0.000 1.181 71 A CA 2.238 54.285 52.037 0.017 0.000 0.623 71 A CB -1.580 17.430 19.000 0.016 0.000 0.818 71 A HN 0.134 nan 8.150 nan 0.000 0.443 72 S N -0.929 114.785 115.700 0.023 0.000 2.374 72 S HA -0.225 4.244 4.470 -0.000 0.000 0.227 72 S C 1.909 176.522 174.600 0.021 0.000 1.037 72 S CA 1.579 59.795 58.200 0.026 0.000 1.024 72 S CB -0.672 62.546 63.200 0.030 0.000 0.861 72 S HN 0.730 nan 8.310 nan 0.000 0.456 73 C N 0.801 120.108 119.300 0.012 0.000 2.475 73 C HA 0.070 4.530 4.460 -0.000 0.000 0.279 73 C C 2.703 177.703 174.990 0.018 0.000 1.322 73 C CA 0.466 59.484 59.018 0.001 0.000 1.734 73 C CB -1.044 26.694 27.740 -0.004 0.000 2.005 73 C HN 0.642 nan 8.230 nan 0.000 0.495 74 E N 1.622 121.833 120.200 0.018 0.000 2.153 74 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 74 E C 1.942 178.565 176.600 0.039 0.000 0.988 74 E CA 1.599 58.013 56.400 0.023 0.000 0.811 74 E CB -0.176 29.527 29.700 0.005 0.000 0.746 74 E HN 0.591 nan 8.360 nan 0.000 0.466 75 E N 0.258 120.480 120.200 0.036 0.000 2.106 75 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 75 E C 1.828 178.467 176.600 0.066 0.000 0.984 75 E CA 1.422 57.849 56.400 0.045 0.000 0.806 75 E CB -0.303 29.419 29.700 0.036 0.000 0.750 75 E HN 0.469 nan 8.360 nan 0.000 0.458 76 I N 0.433 121.041 120.570 0.064 0.000 2.226 76 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 76 I C 1.936 178.119 176.117 0.110 0.000 1.100 76 I CA 0.623 61.970 61.300 0.079 0.000 1.374 76 I CB -0.350 37.669 38.000 0.031 0.000 1.057 76 I HN 0.177 nan 8.210 nan 0.000 0.413 77 I N 0.910 121.556 120.570 0.125 0.000 2.179 77 I HA -0.261 3.908 4.170 -0.000 0.000 0.242 77 I C 2.237 178.515 176.117 0.270 0.000 1.088 77 I CA 1.610 63.038 61.300 0.213 0.000 1.357 77 I CB -1.719 36.415 38.000 0.223 0.000 1.051 77 I HN 0.292 nan 8.210 nan 0.000 0.409 78 N N 1.078 119.886 118.700 0.179 0.000 2.094 78 N HA -0.147 4.593 4.740 -0.000 0.000 0.191 78 N C 1.978 177.582 175.510 0.157 0.000 1.023 78 N CA 1.525 54.670 53.050 0.159 0.000 0.857 78 N CB -0.367 38.162 38.487 0.070 0.000 1.013 78 N HN 0.222 nan 8.380 nan 0.000 0.426 79 S N -0.636 115.130 115.700 0.109 0.000 2.442 79 S HA -0.101 4.369 4.470 -0.000 0.000 0.236 79 S C 2.160 176.775 174.600 0.025 0.000 1.007 79 S CA 0.552 58.785 58.200 0.056 0.000 0.965 79 S CB -0.371 62.861 63.200 0.052 0.000 0.773 79 S HN 0.529 nan 8.310 nan 0.000 0.504 80 C N 0.640 120.001 119.300 0.103 0.000 2.500 80 C HA 0.066 4.526 4.460 -0.000 0.000 0.279 80 C C 2.155 177.165 174.990 0.034 0.000 1.288 80 C CA 0.281 59.355 59.018 0.092 0.000 1.710 80 C CB -1.508 26.308 27.740 0.126 0.000 2.052 80 C HN 0.589 nan 8.230 nan 0.000 0.488 81 F N 1.016 121.007 119.950 0.068 0.000 2.269 81 F HA -0.029 4.498 4.527 -0.000 0.000 0.301 81 F C 2.712 178.512 175.800 0.001 0.000 1.082 81 F CA 1.397 59.425 58.000 0.048 0.000 1.360 81 F CB -0.365 38.651 39.000 0.027 0.000 1.041 81 F HN 0.208 nan 8.300 nan 0.000 0.512 82 R N -0.236 120.340 120.500 0.127 0.000 2.057 82 R HA -0.070 4.270 4.340 -0.000 0.000 0.229 82 R C 2.408 178.659 176.300 -0.081 0.000 1.136 82 R CA 1.321 57.436 56.100 0.024 0.000 0.952 82 R CB -0.717 29.583 30.300 -0.001 0.000 0.848 82 R HN 0.258 nan 8.270 nan 0.000 0.430 83 A N -0.472 122.193 122.820 -0.259 0.000 2.016 83 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 83 A C 1.435 178.689 177.584 -0.550 0.000 1.162 83 A CA 0.950 52.664 52.037 -0.538 0.000 0.662 83 A CB -0.044 18.386 19.000 -0.951 0.000 0.812 83 A HN 0.314 nan 8.150 nan 0.000 0.450 84 F N -2.679 117.281 119.950 0.017 0.000 2.784 84 F HA 0.378 4.904 4.527 -0.000 0.000 0.323 84 F C 1.769 177.556 175.800 -0.021 0.000 1.085 84 F CA 0.345 58.340 58.000 -0.010 0.000 1.196 84 F CB 0.750 39.731 39.000 -0.031 0.000 1.053 84 F HN 0.331 nan 8.300 nan 0.000 0.578 85 G N 1.971 110.849 108.800 0.129 0.000 2.179 85 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.260 85 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.260 85 G C 0.200 175.157 174.900 0.096 0.000 0.977 85 G CA 0.297 45.482 45.100 0.142 0.000 0.641 85 G HN 0.519 nan 8.290 nan 0.000 0.533 86 R N -2.082 118.300 120.500 -0.196 0.000 2.716 86 R HA 0.694 5.033 4.340 -0.000 0.000 0.271 86 R C -1.618 174.215 176.300 -0.779 0.000 1.028 86 R CA -0.442 55.372 56.100 -0.476 0.000 0.883 86 R CB 1.031 31.258 30.300 -0.122 0.000 1.250 86 R HN 0.607 nan 8.270 nan 0.000 0.465 87 C N 1.656 120.495 119.300 -0.768 0.000 2.522 87 C HA 0.429 4.889 4.460 -0.000 0.000 0.344 87 C C -0.125 174.910 174.990 0.075 0.000 1.104 87 C CA -0.353 58.477 59.018 -0.314 0.000 1.317 87 C CB 0.973 28.528 27.740 -0.308 0.000 1.896 87 C HN 0.960 nan 8.230 nan 0.000 0.443 88 D N 2.022 122.544 120.400 0.204 0.000 2.525 88 D HA 0.177 4.817 4.640 -0.000 0.000 0.248 88 D C 0.098 176.610 176.300 0.353 0.000 1.000 88 D CA 0.959 55.125 54.000 0.277 0.000 0.923 88 D CB 0.921 41.847 40.800 0.210 0.000 1.101 88 D HN 0.375 nan 8.370 nan 0.000 0.493 89 V N 1.691 121.689 119.914 0.141 0.000 2.735 89 V HA 0.388 4.508 4.120 -0.000 0.000 0.310 89 V C -1.052 174.864 176.094 -0.297 0.000 1.061 89 V CA -0.871 61.351 62.300 -0.129 0.000 0.913 89 V CB 2.877 34.558 31.823 -0.236 0.000 1.005 89 V HN -0.011 nan 8.190 nan 0.000 0.428 90 L N 5.677 126.601 121.223 -0.498 0.000 2.372 90 L HA 0.717 5.057 4.340 -0.000 0.000 0.274 90 L C -0.873 175.821 176.870 -0.294 0.000 0.988 90 L CA -0.113 54.461 54.840 -0.443 0.000 0.833 90 L CB 1.866 43.505 42.059 -0.699 0.000 1.236 90 L HN 0.416 nan 8.230 nan 0.000 0.410 91 V N 5.154 124.950 119.914 -0.197 0.000 2.311 91 V HA 0.430 4.550 4.120 -0.000 0.000 0.275 91 V C -0.055 175.973 176.094 -0.109 0.000 1.022 91 V CA -0.672 61.542 62.300 -0.142 0.000 0.830 91 V CB 1.011 32.766 31.823 -0.114 0.000 1.012 91 V HN 0.701 nan 8.190 nan 0.000 0.452 92 N N 4.132 122.770 118.700 -0.104 0.000 2.508 92 N HA 0.107 4.847 4.740 -0.000 0.000 0.253 92 N C 0.695 176.176 175.510 -0.049 0.000 1.145 92 N CA 0.187 53.191 53.050 -0.078 0.000 0.973 92 N CB 0.785 39.227 38.487 -0.074 0.000 1.305 92 N HN 0.792 nan 8.380 nan 0.000 0.506 93 N N 1.144 119.826 118.700 -0.030 0.000 2.445 93 N HA 0.089 4.829 4.740 -0.000 0.000 0.204 93 N C 0.058 175.581 175.510 0.021 0.000 1.098 93 N CA -0.213 52.833 53.050 -0.007 0.000 0.859 93 N CB 0.332 38.819 38.487 -0.001 0.000 1.249 93 N HN 0.367 nan 8.380 nan 0.000 0.462 94 A N 0.350 123.191 122.820 0.036 0.000 2.511 94 A HA 0.454 4.774 4.320 -0.000 0.000 0.242 94 A C -0.068 177.554 177.584 0.063 0.000 1.069 94 A CA 0.296 52.375 52.037 0.071 0.000 0.763 94 A CB -0.002 19.060 19.000 0.103 0.000 1.001 94 A HN 0.261 nan 8.150 nan 0.000 0.498 95 S N 1.123 116.879 115.700 0.093 0.000 2.584 95 S HA 0.571 5.041 4.470 -0.000 0.000 0.280 95 S C -0.436 174.275 174.600 0.185 0.000 1.162 95 S CA 0.021 58.301 58.200 0.134 0.000 0.951 95 S CB 0.791 64.086 63.200 0.158 0.000 1.108 95 S HN 1.986 nan 8.310 nan 0.000 0.464 96 A N 3.568 126.509 122.820 0.202 0.000 2.425 96 A HA 0.724 5.044 4.320 -0.000 0.000 0.249 96 A C -0.634 177.148 177.584 0.330 0.000 1.084 96 A CA -0.151 52.039 52.037 0.255 0.000 0.781 96 A CB -0.059 19.071 19.000 0.217 0.000 1.019 96 A HN 1.296 nan 8.150 nan 0.000 0.490 97 F N 3.727 123.749 119.950 0.120 0.000 3.164 97 F HA 0.537 5.063 4.527 -0.000 0.000 0.375 97 F C -1.278 174.620 175.800 0.163 0.000 1.257 97 F CA -0.528 57.456 58.000 -0.028 0.000 1.171 97 F CB 0.894 39.795 39.000 -0.166 0.000 1.588 97 F HN 0.720 nan 8.300 nan 0.000 0.604 98 Y N 3.303 123.386 120.300 -0.361 0.000 2.624 98 Y HA 0.789 5.339 4.550 -0.000 0.000 0.334 98 Y C -3.244 172.120 175.900 -0.892 0.000 1.155 98 Y CA -3.177 54.626 58.100 -0.496 0.000 1.046 98 Y CB 0.625 38.936 38.460 -0.248 0.000 1.316 98 Y HN 0.159 nan 8.280 nan 0.000 0.457 99 P HA 0.226 nan 4.420 nan 0.000 0.271 99 P C -0.446 176.554 177.300 -0.500 0.000 1.216 99 P CA -0.157 62.198 63.100 -1.242 0.000 0.776 99 P CB 0.867 32.069 31.700 -0.830 0.000 0.881 100 T N -0.225 114.081 114.554 -0.413 0.000 3.410 100 T HA 0.357 4.707 4.350 -0.000 0.000 0.328 100 T C -2.609 172.019 174.700 -0.121 0.000 1.567 100 T CA -2.239 59.750 62.100 -0.185 0.000 1.626 100 T CB -0.016 68.759 68.868 -0.155 0.000 0.939 100 T HN 0.170 nan 8.240 nan 0.000 0.656 101 P HA 0.219 nan 4.420 nan 0.000 0.269 101 P C 0.736 178.018 177.300 -0.030 0.000 1.209 101 P CA -0.523 62.545 63.100 -0.052 0.000 0.776 101 P CB 1.323 32.997 31.700 -0.043 0.000 0.876 102 L N 1.334 122.549 121.223 -0.014 0.000 2.270 102 L HA 0.005 4.345 4.340 -0.000 0.000 0.210 102 L C 1.348 178.214 176.870 -0.007 0.000 1.104 102 L CA 0.731 55.566 54.840 -0.009 0.000 0.804 102 L CB -0.438 41.620 42.059 -0.002 0.000 0.937 102 L HN 0.264 nan 8.230 nan 0.000 0.450 114 K N 2.254 122.623 120.400 -0.052 0.000 2.174 114 K HA 0.527 4.847 4.320 -0.000 0.000 0.275 114 K C 0.331 176.935 176.600 0.005 0.000 1.015 114 K CA -0.017 56.257 56.287 -0.023 0.000 0.933 114 K CB 1.433 33.921 32.500 -0.021 0.000 1.025 114 K HN 0.321 nan 8.250 nan 0.000 0.463 115 T N -1.307 113.254 114.554 0.011 0.000 2.918 115 T HA -0.001 4.349 4.350 -0.000 0.000 0.302 115 T C 1.304 176.020 174.700 0.027 0.000 1.045 115 T CA -0.822 61.287 62.100 0.014 0.000 1.114 115 T CB 1.276 70.151 68.868 0.011 0.000 0.965 115 T HN 0.300 nan 8.240 nan 0.000 0.540 116 V N 1.989 121.915 119.914 0.020 0.000 2.380 116 V HA -0.195 3.925 4.120 -0.000 0.000 0.251 116 V C 2.692 178.799 176.094 0.022 0.000 1.063 116 V CA 2.499 64.811 62.300 0.020 0.000 1.055 116 V CB -0.867 30.960 31.823 0.008 0.000 0.657 116 V HN 1.044 nan 8.190 nan 0.000 0.455 117 E N -1.541 118.670 120.200 0.018 0.000 2.418 117 E HA -0.136 4.214 4.350 -0.000 0.000 0.197 117 E C 1.877 178.494 176.600 0.028 0.000 1.026 117 E CA 1.399 57.810 56.400 0.017 0.000 0.862 117 E CB -0.495 29.212 29.700 0.011 0.000 0.799 117 E HN 0.597 nan 8.360 nan 0.000 0.518 118 T N 1.498 116.075 114.554 0.039 0.000 2.852 118 T HA -0.064 4.286 4.350 -0.000 0.000 0.256 118 T C 1.887 176.642 174.700 0.091 0.000 1.038 118 T CA 1.029 63.163 62.100 0.056 0.000 1.141 118 T CB -0.023 68.876 68.868 0.051 0.000 0.869 118 T HN 0.195 nan 8.240 nan 0.000 0.439 119 Q N 0.549 120.414 119.800 0.108 0.000 2.030 119 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 119 Q C 2.519 178.546 176.000 0.043 0.000 0.986 119 Q CA 1.343 57.228 55.803 0.137 0.000 0.843 119 Q CB -0.577 28.230 28.738 0.114 0.000 0.904 119 Q HN 0.278 nan 8.270 nan 0.000 0.420 120 V N 1.157 121.085 119.914 0.022 0.000 2.252 120 V HA -0.360 3.760 4.120 -0.000 0.000 0.249 120 V C 2.320 178.420 176.094 0.011 0.000 1.056 120 V CA 2.043 64.346 62.300 0.004 0.000 1.022 120 V CB -1.131 30.693 31.823 0.001 0.000 0.641 120 V HN 0.486 nan 8.190 nan 0.000 0.445 121 A N -0.749 122.086 122.820 0.025 0.000 1.917 121 A HA -0.289 4.030 4.320 -0.000 0.000 0.219 121 A C 2.176 179.781 177.584 0.035 0.000 1.182 121 A CA 2.232 54.286 52.037 0.027 0.000 0.633 121 A CB -0.505 18.515 19.000 0.032 0.000 0.819 121 A HN 0.674 nan 8.150 nan 0.000 0.448 122 E N -0.730 119.507 120.200 0.063 0.000 2.112 122 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 122 E C 1.953 178.586 176.600 0.055 0.000 0.979 122 E CA 0.903 57.353 56.400 0.083 0.000 0.814 122 E CB -0.142 29.672 29.700 0.190 0.000 0.762 122 E HN 0.616 nan 8.360 nan 0.000 0.460 123 L N 0.545 121.774 121.223 0.011 0.000 2.202 123 L HA -0.040 4.300 4.340 -0.000 0.000 0.205 123 L C 2.183 179.057 176.870 0.008 0.000 1.083 123 L CA 0.311 55.146 54.840 -0.010 0.000 0.790 123 L CB 0.009 42.012 42.059 -0.094 0.000 0.942 123 L HN 0.154 nan 8.230 nan 0.000 0.452 124 I N -0.277 120.290 120.570 -0.005 0.000 2.584 124 I HA -0.038 4.132 4.170 -0.000 0.000 0.255 124 I C 2.538 178.652 176.117 -0.005 0.000 1.145 124 I CA 1.233 62.526 61.300 -0.012 0.000 1.462 124 I CB -1.612 36.376 38.000 -0.020 0.000 1.102 124 I HN 0.199 nan 8.210 nan 0.000 0.433 125 G N 1.500 110.303 108.800 0.005 0.000 2.414 125 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.215 125 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.215 125 G C 1.750 176.656 174.900 0.010 0.000 1.188 125 G CA 1.646 46.751 45.100 0.008 0.000 0.783 125 G HN 0.452 nan 8.290 nan 0.000 0.537 126 T N -1.343 113.219 114.554 0.014 0.000 2.896 126 T HA -0.020 4.330 4.350 -0.000 0.000 0.263 126 T C 2.023 176.735 174.700 0.019 0.000 1.050 126 T CA 1.227 63.336 62.100 0.014 0.000 1.140 126 T CB -0.188 68.697 68.868 0.029 0.000 0.877 126 T HN 0.161 nan 8.240 nan 0.000 0.457 127 N N 1.215 119.928 118.700 0.022 0.000 2.416 127 N HA 0.292 5.032 4.740 -0.000 0.000 0.177 127 N C 1.562 177.064 175.510 -0.015 0.000 1.036 127 N CA 1.081 54.132 53.050 0.002 0.000 0.901 127 N CB 0.297 38.770 38.487 -0.023 0.000 0.976 127 N HN 0.662 nan 8.380 nan 0.000 0.444 128 A N -0.005 122.813 122.820 -0.002 0.000 1.786 128 A HA 0.303 4.623 4.320 -0.000 0.000 0.208 128 A C 1.836 179.447 177.584 0.046 0.000 1.787 128 A CA -0.226 51.816 52.037 0.008 0.000 1.125 128 A CB -0.194 18.797 19.000 -0.015 0.000 1.082 128 A HN -0.008 nan 8.150 nan 0.000 0.534 129 I N 0.969 121.556 120.570 0.029 0.000 2.226 129 I HA -0.218 3.951 4.170 -0.000 0.000 0.245 129 I C 2.906 179.095 176.117 0.120 0.000 1.100 129 I CA 1.291 62.623 61.300 0.054 0.000 1.374 129 I CB -0.296 37.708 38.000 0.007 0.000 1.057 129 I HN 0.392 nan 8.210 nan 0.000 0.413 130 A N 1.368 124.225 122.820 0.062 0.000 1.858 130 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 130 A C 0.103 177.708 177.584 0.036 0.000 1.190 130 A CA 1.602 53.662 52.037 0.039 0.000 0.617 130 A CB -1.962 17.032 19.000 -0.010 0.000 0.827 130 A HN 0.234 nan 8.150 nan 0.000 0.443 131 P HA -0.225 nan 4.420 nan 0.000 0.218 131 P C 1.476 178.804 177.300 0.046 0.000 1.154 131 P CA 1.488 64.595 63.100 0.011 0.000 0.872 131 P CB -0.204 31.503 31.700 0.012 0.000 0.790 132 F N -0.255 119.677 119.950 -0.030 0.000 2.171 132 F HA -0.165 4.362 4.527 0.000 0.000 0.300 132 F C 1.861 177.654 175.800 -0.012 0.000 1.090 132 F CA 1.460 59.449 58.000 -0.019 0.000 1.293 132 F CB -0.719 38.272 39.000 -0.016 0.000 1.013 132 F HN -0.220 nan 8.300 nan 0.000 0.486 133 L N -0.380 120.855 121.223 0.020 0.000 2.095 133 L HA -0.136 4.204 4.340 -0.000 0.000 0.204 133 L C 2.401 179.209 176.870 -0.103 0.000 1.080 133 L CA 0.787 55.590 54.840 -0.061 0.000 0.759 133 L CB -0.717 41.391 42.059 0.082 0.000 0.914 133 L HN 0.155 nan 8.230 nan 0.000 0.439 134 L N -0.620 120.568 121.223 -0.059 0.000 2.127 134 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 134 L C 2.553 179.405 176.870 -0.030 0.000 1.089 134 L CA 1.329 56.146 54.840 -0.039 0.000 0.757 134 L CB -0.786 41.239 42.059 -0.056 0.000 0.899 134 L HN 0.265 nan 8.230 nan 0.000 0.434 135 T N -0.846 113.645 114.554 -0.105 0.000 2.777 135 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 135 T C 1.942 176.576 174.700 -0.111 0.000 1.040 135 T CA 1.161 63.203 62.100 -0.095 0.000 1.141 135 T CB -0.099 68.674 68.868 -0.159 0.000 0.868 135 T HN 0.212 nan 8.240 nan 0.000 0.444 136 M N 1.048 120.487 119.600 -0.267 0.000 2.080 136 M HA -0.125 4.355 4.480 -0.000 0.000 0.260 136 M C 2.536 178.764 176.300 -0.121 0.000 1.068 136 M CA 1.511 56.661 55.300 -0.249 0.000 1.109 136 M CB -0.266 32.140 32.600 -0.323 0.000 1.342 136 M HN 0.217 nan 8.290 nan 0.000 0.405 137 S N 0.104 115.766 115.700 -0.063 0.000 2.383 137 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 137 S C 1.559 176.187 174.600 0.046 0.000 1.026 137 S CA 1.059 59.251 58.200 -0.014 0.000 0.981 137 S CB -0.582 62.628 63.200 0.017 0.000 0.818 137 S HN 0.443 nan 8.310 nan 0.000 0.472 138 F N 2.829 122.753 119.950 -0.043 0.000 2.102 138 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 138 F C 2.399 178.186 175.800 -0.020 0.000 1.105 138 F CA 1.028 59.032 58.000 0.008 0.000 1.239 138 F CB -0.760 38.231 39.000 -0.015 0.000 0.991 138 F HN 0.181 nan 8.300 nan 0.000 0.474 139 A N -0.410 122.381 122.820 -0.048 0.000 1.898 139 A HA -0.228 4.091 4.320 -0.000 0.000 0.216 139 A C 2.101 179.535 177.584 -0.251 0.000 1.181 139 A CA 1.728 53.641 52.037 -0.207 0.000 0.620 139 A CB -0.962 17.916 19.000 -0.203 0.000 0.819 139 A HN 0.518 nan 8.150 nan 0.000 0.442 140 Q N -0.770 118.918 119.800 -0.187 0.000 2.084 140 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 140 Q C 2.184 178.071 176.000 -0.189 0.000 0.978 140 Q CA 1.284 56.983 55.803 -0.173 0.000 0.844 140 Q CB -0.104 28.555 28.738 -0.132 0.000 0.898 140 Q HN 0.399 nan 8.270 nan 0.000 0.426 141 R N 0.227 120.602 120.500 -0.209 0.000 2.285 141 R HA -0.004 4.336 4.340 -0.000 0.000 0.213 141 R C 0.269 176.401 176.300 -0.280 0.000 1.068 141 R CA 0.442 56.351 56.100 -0.318 0.000 1.004 141 R CB 0.034 30.104 30.300 -0.382 0.000 0.873 141 R HN 0.394 nan 8.270 nan 0.000 0.467 154 L N 1.827 123.118 121.223 0.112 0.000 2.275 154 L HA 0.722 5.062 4.340 -0.000 0.000 0.288 154 L C 0.078 177.050 176.870 0.171 0.000 1.046 154 L CA -0.491 54.467 54.840 0.196 0.000 0.805 154 L CB 1.484 43.663 42.059 0.202 0.000 1.193 154 L HN 0.604 nan 8.230 nan 0.000 0.426 155 S N 3.219 119.002 115.700 0.139 0.000 2.536 155 S HA 0.738 5.207 4.470 -0.000 0.000 0.271 155 S C -0.908 173.611 174.600 -0.135 0.000 1.134 155 S CA -0.836 57.371 58.200 0.013 0.000 0.897 155 S CB 1.689 64.875 63.200 -0.024 0.000 1.094 155 S HN 0.399 nan 8.310 nan 0.000 0.473 156 I N 2.043 122.520 120.570 -0.155 0.000 2.404 156 I HA 0.548 4.718 4.170 -0.000 0.000 0.293 156 I C -1.002 175.023 176.117 -0.154 0.000 0.992 156 I CA -1.115 60.039 61.300 -0.243 0.000 1.149 156 I CB 2.061 39.923 38.000 -0.231 0.000 1.315 156 I HN 0.472 nan 8.210 nan 0.000 0.446 157 V N 5.656 125.475 119.914 -0.159 0.000 2.409 157 V HA 0.366 4.486 4.120 -0.000 0.000 0.291 157 V C -0.455 175.582 176.094 -0.095 0.000 1.020 157 V CA -0.796 61.440 62.300 -0.106 0.000 0.848 157 V CB 1.543 33.309 31.823 -0.095 0.000 0.990 157 V HN 0.620 nan 8.190 nan 0.000 0.430 158 N N 4.849 123.506 118.700 -0.071 0.000 2.437 158 N HA 0.382 5.122 4.740 -0.000 0.000 0.259 158 N C -0.718 174.763 175.510 -0.050 0.000 0.983 158 N CA -0.553 52.461 53.050 -0.060 0.000 0.937 158 N CB 2.050 40.507 38.487 -0.050 0.000 1.122 158 N HN 0.431 nan 8.380 nan 0.000 0.499 159 L N 2.583 123.778 121.223 -0.047 0.000 2.369 159 L HA 0.196 4.535 4.340 -0.000 0.000 0.279 159 L C 0.551 177.394 176.870 -0.044 0.000 1.108 159 L CA 0.124 54.940 54.840 -0.041 0.000 0.852 159 L CB -0.277 41.761 42.059 -0.034 0.000 1.169 159 L HN 0.561 nan 8.230 nan 0.000 0.452 160 C N 2.583 121.853 119.300 -0.050 0.000 2.880 160 C HA 0.568 5.028 4.460 -0.000 0.000 0.387 160 C C 0.195 175.148 174.990 -0.063 0.000 2.619 160 C CA -0.660 58.318 59.018 -0.068 0.000 1.790 160 C CB 1.865 29.559 27.740 -0.076 0.000 2.560 160 C HN 0.709 nan 8.230 nan 0.000 0.452 161 D N -1.073 119.279 120.400 -0.080 0.000 2.896 161 D HA 0.525 5.165 4.640 -0.000 0.000 0.241 161 D C 0.305 176.569 176.300 -0.059 0.000 1.188 161 D CA -0.235 53.732 54.000 -0.055 0.000 0.879 161 D CB 1.905 42.690 40.800 -0.025 0.000 1.553 161 D HN 0.559 nan 8.370 nan 0.000 0.515 162 A N 3.880 126.677 122.820 -0.039 0.000 2.015 162 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 162 A C 1.513 179.090 177.584 -0.012 0.000 1.163 162 A CA 0.966 52.987 52.037 -0.027 0.000 0.646 162 A CB -0.185 18.805 19.000 -0.015 0.000 0.806 162 A HN 0.590 nan 8.150 nan 0.000 0.448 163 M N 0.935 120.537 119.600 0.004 0.000 2.626 163 M HA 0.072 4.552 4.480 -0.000 0.000 0.262 163 M C 1.529 177.855 176.300 0.043 0.000 1.256 163 M CA 0.211 55.534 55.300 0.039 0.000 0.981 163 M CB -0.524 32.118 32.600 0.070 0.000 1.492 163 M HN 0.375 nan 8.290 nan 0.000 0.474 164 V N -1.726 118.175 119.914 -0.022 0.000 2.688 164 V HA -0.174 3.946 4.120 -0.000 0.000 0.256 164 V C 1.047 177.206 176.094 0.109 0.000 1.084 164 V CA 1.719 63.983 62.300 -0.061 0.000 1.103 164 V CB -0.670 30.913 31.823 -0.401 0.000 0.688 164 V HN 0.320 nan 8.190 nan 0.000 0.480 165 D N -0.222 120.234 120.400 0.093 0.000 2.398 165 D HA 0.168 4.808 4.640 -0.000 0.000 0.210 165 D C 0.560 176.924 176.300 0.108 0.000 1.094 165 D CA 0.268 54.350 54.000 0.136 0.000 0.839 165 D CB 0.488 41.346 40.800 0.097 0.000 0.963 165 D HN 0.633 nan 8.370 nan 0.000 0.506 166 Q N 1.217 121.079 119.800 0.103 0.000 3.244 166 Q HA 0.256 4.596 4.340 -0.000 0.000 0.249 166 Q C -2.563 173.510 176.000 0.123 0.000 0.951 166 Q CA -1.323 54.541 55.803 0.102 0.000 0.740 166 Q CB 2.402 31.194 28.738 0.090 0.000 1.334 166 Q HN 0.024 nan 8.270 nan 0.000 0.448 167 P HA 0.240 nan 4.420 nan 0.000 0.278 167 P C -0.321 177.071 177.300 0.154 0.000 1.266 167 P CA -0.562 62.634 63.100 0.159 0.000 0.807 167 P CB 0.983 32.792 31.700 0.181 0.000 1.094 168 C N 1.227 120.602 119.300 0.125 0.000 2.652 168 C HA 0.281 4.741 4.460 -0.000 0.000 0.412 168 C C 1.112 176.243 174.990 0.235 0.000 1.294 168 C CA -0.168 58.907 59.018 0.095 0.000 2.127 168 C CB -0.909 26.656 27.740 -0.292 0.000 2.691 168 C HN 0.590 nan 8.230 nan 0.000 0.615 169 M N 3.703 123.445 119.600 0.236 0.000 2.251 169 M HA 0.357 4.836 4.480 -0.000 0.000 0.343 169 M C 0.971 177.461 176.300 0.317 0.000 1.245 169 M CA 1.334 56.771 55.300 0.227 0.000 1.061 169 M CB -0.267 32.431 32.600 0.165 0.000 1.723 169 M HN 1.151 nan 8.290 nan 0.000 0.449 170 A N 3.960 126.896 122.820 0.194 0.000 2.887 170 A HA -0.222 4.098 4.320 -0.000 0.000 0.257 170 A C 0.185 177.764 177.584 -0.008 0.000 1.372 170 A CA 1.335 53.420 52.037 0.080 0.000 0.879 170 A CB -2.662 16.348 19.000 0.016 0.000 1.082 170 A HN 0.795 nan 8.150 nan 0.000 0.703 171 F N 0.298 120.257 119.950 0.016 0.000 2.928 171 F HA 0.299 4.826 4.527 -0.000 0.000 0.337 171 F C 1.631 177.475 175.800 0.072 0.000 1.259 171 F CA 0.648 58.656 58.000 0.012 0.000 1.267 171 F CB 0.459 39.480 39.000 0.034 0.000 0.986 171 F HN 0.174 nan 8.300 nan 0.000 0.507 172 S N 0.154 115.933 115.700 0.132 0.000 2.353 172 S HA -0.183 4.287 4.470 -0.000 0.000 0.222 172 S C 2.231 176.877 174.600 0.076 0.000 1.035 172 S CA 1.279 59.535 58.200 0.094 0.000 1.025 172 S CB -0.234 62.988 63.200 0.037 0.000 0.902 172 S HN 0.460 nan 8.310 nan 0.000 0.440 173 L N -0.148 121.093 121.223 0.031 0.000 2.046 173 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 173 L C 2.398 179.299 176.870 0.051 0.000 1.077 173 L CA 1.605 56.448 54.840 0.006 0.000 0.747 173 L CB -0.528 41.498 42.059 -0.055 0.000 0.896 173 L HN 0.362 nan 8.230 nan 0.000 0.432 174 Y N 0.819 121.115 120.300 -0.007 0.000 2.128 174 Y HA -0.339 4.211 4.550 -0.000 0.000 0.284 174 Y C 2.466 178.439 175.900 0.121 0.000 1.154 174 Y CA 2.115 60.264 58.100 0.081 0.000 1.149 174 Y CB -0.505 38.090 38.460 0.225 0.000 0.976 174 Y HN 0.215 nan 8.280 nan 0.000 0.505 175 N N -0.348 118.393 118.700 0.067 0.000 2.223 175 N HA -0.196 4.544 4.740 -0.000 0.000 0.185 175 N C 1.824 177.343 175.510 0.016 0.000 1.016 175 N CA 1.450 54.505 53.050 0.008 0.000 0.863 175 N CB -0.152 38.440 38.487 0.175 0.000 0.983 175 N HN 0.465 nan 8.380 nan 0.000 0.429 176 M N -0.174 119.430 119.600 0.007 0.000 2.117 176 M HA -0.070 4.410 4.480 -0.000 0.000 0.262 176 M C 2.288 178.578 176.300 -0.016 0.000 1.065 176 M CA 1.579 56.878 55.300 -0.002 0.000 1.114 176 M CB -0.374 32.216 32.600 -0.017 0.000 1.361 176 M HN 0.179 nan 8.290 nan 0.000 0.408 177 G N 0.031 108.789 108.800 -0.069 0.000 2.421 177 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.217 177 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.217 177 G C 1.702 176.527 174.900 -0.125 0.000 1.143 177 G CA 0.492 45.541 45.100 -0.084 0.000 0.784 177 G HN 0.216 nan 8.290 nan 0.000 0.541 178 K N 0.122 120.381 120.400 -0.236 0.000 2.155 178 K HA 0.012 4.331 4.320 -0.000 0.000 0.203 178 K C 2.012 178.524 176.600 -0.148 0.000 1.052 178 K CA 0.498 56.635 56.287 -0.250 0.000 0.948 178 K CB -0.439 31.805 32.500 -0.427 0.000 0.728 178 K HN 0.357 nan 8.250 nan 0.000 0.448 179 H N 0.374 119.370 119.070 -0.123 0.000 2.357 179 H HA 0.002 4.558 4.556 0.000 0.000 0.301 179 H C 1.773 177.067 175.328 -0.057 0.000 1.082 179 H CA 1.477 57.482 56.048 -0.072 0.000 1.342 179 H CB 0.296 30.026 29.762 -0.054 0.000 1.389 179 H HN 0.158 nan 8.280 nan 0.000 0.511 180 A N 0.730 123.585 122.820 0.058 0.000 2.067 180 A HA -0.103 4.216 4.320 -0.000 0.000 0.219 180 A C 2.397 179.981 177.584 0.001 0.000 1.158 180 A CA 0.740 52.787 52.037 0.017 0.000 0.661 180 A CB -0.472 18.522 19.000 -0.010 0.000 0.801 180 A HN 0.265 nan 8.150 nan 0.000 0.452 181 L N -0.263 120.946 121.223 -0.023 0.000 2.109 181 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 181 L C 2.395 179.249 176.870 -0.027 0.000 1.086 181 L CA 1.555 56.379 54.840 -0.026 0.000 0.760 181 L CB -0.544 41.483 42.059 -0.052 0.000 0.910 181 L HN 0.161 nan 8.230 nan 0.000 0.437 182 V N -0.024 119.862 119.914 -0.048 0.000 2.287 182 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 182 V C 2.602 178.692 176.094 -0.007 0.000 1.053 182 V CA 1.888 64.162 62.300 -0.043 0.000 1.027 182 V CB -1.645 30.129 31.823 -0.081 0.000 0.646 182 V HN 0.607 nan 8.190 nan 0.000 0.447 183 G N -0.308 108.499 108.800 0.011 0.000 2.442 183 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 183 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 183 G C 1.591 176.511 174.900 0.034 0.000 1.141 183 G CA 1.231 46.346 45.100 0.025 0.000 0.763 183 G HN 0.480 nan 8.290 nan 0.000 0.554 184 L N 0.657 121.904 121.223 0.041 0.000 2.044 184 L HA 0.059 4.399 4.340 -0.000 0.000 0.205 184 L C 2.854 179.753 176.870 0.048 0.000 1.075 184 L CA 2.585 57.471 54.840 0.075 0.000 0.747 184 L CB -1.028 41.094 42.059 0.105 0.000 0.903 184 L HN 0.144 nan 8.230 nan 0.000 0.435 185 T N -0.241 114.325 114.554 0.019 0.000 2.685 185 T HA -0.287 4.063 4.350 -0.000 0.000 0.268 185 T C 1.826 176.530 174.700 0.007 0.000 1.034 185 T CA 2.216 64.317 62.100 0.002 0.000 1.149 185 T CB -0.291 68.569 68.868 -0.013 0.000 0.860 185 T HN 0.527 nan 8.240 nan 0.000 0.449 186 Q N 0.204 120.012 119.800 0.013 0.000 2.020 186 Q HA 0.003 4.343 4.340 -0.000 0.000 0.198 186 Q C 2.849 178.863 176.000 0.023 0.000 0.974 186 Q CA 1.286 57.098 55.803 0.014 0.000 0.829 186 Q CB -0.171 28.575 28.738 0.014 0.000 0.894 186 Q HN 0.372 nan 8.270 nan 0.000 0.433 187 S N 0.745 116.468 115.700 0.037 0.000 2.368 187 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 187 S C 2.037 176.669 174.600 0.054 0.000 1.029 187 S CA 0.985 59.215 58.200 0.050 0.000 0.988 187 S CB -0.247 62.993 63.200 0.067 0.000 0.838 187 S HN 0.473 nan 8.310 nan 0.000 0.462 188 A N 1.634 124.485 122.820 0.052 0.000 1.877 188 A HA 0.072 4.391 4.320 -0.000 0.000 0.216 188 A C 2.361 179.965 177.584 0.033 0.000 1.186 188 A CA 1.773 53.833 52.037 0.037 0.000 0.620 188 A CB -1.179 17.833 19.000 0.021 0.000 0.822 188 A HN 0.515 nan 8.150 nan 0.000 0.443 189 A N -0.297 122.537 122.820 0.022 0.000 1.892 189 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 189 A C 2.236 179.832 177.584 0.020 0.000 1.188 189 A CA 1.629 53.674 52.037 0.013 0.000 0.631 189 A CB -0.714 18.284 19.000 -0.003 0.000 0.822 189 A HN 0.548 nan 8.150 nan 0.000 0.447 190 L N -0.949 120.287 121.223 0.022 0.000 2.042 190 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 190 L C 2.622 179.520 176.870 0.046 0.000 1.076 190 L CA 2.417 57.272 54.840 0.024 0.000 0.749 190 L CB -0.276 41.798 42.059 0.026 0.000 0.893 190 L HN 0.693 nan 8.230 nan 0.000 0.432 191 E N -0.336 119.903 120.200 0.066 0.000 2.122 191 E HA -0.116 4.233 4.350 -0.000 0.000 0.190 191 E C 1.942 178.650 176.600 0.181 0.000 0.977 191 E CA 0.335 56.797 56.400 0.104 0.000 0.820 191 E CB 0.128 29.881 29.700 0.088 0.000 0.770 191 E HN 0.521 nan 8.360 nan 0.000 0.462 192 L N 0.430 121.739 121.223 0.144 0.000 2.611 192 L HA 0.256 4.596 4.340 -0.000 0.000 0.229 192 L C 2.013 179.009 176.870 0.210 0.000 1.137 192 L CA 0.081 55.046 54.840 0.208 0.000 0.901 192 L CB 0.147 42.259 42.059 0.088 0.000 1.098 192 L HN 0.147 nan 8.230 nan 0.000 0.456 193 A N 1.225 124.120 122.820 0.125 0.000 1.872 193 A HA -0.015 4.305 4.320 -0.000 0.000 0.214 193 A C -0.043 177.559 177.584 0.030 0.000 1.187 193 A CA 1.038 53.107 52.037 0.054 0.000 0.614 193 A CB -1.496 17.504 19.000 0.001 0.000 0.826 193 A HN 0.252 nan 8.150 nan 0.000 0.442 194 P HA -0.146 nan 4.420 nan 0.000 0.222 194 P C 0.219 177.347 177.300 -0.286 0.000 1.142 194 P CA 1.065 64.052 63.100 -0.188 0.000 0.788 194 P CB -0.176 31.336 31.700 -0.314 0.000 0.767 195 Y N -2.312 117.985 120.300 -0.004 0.000 2.457 195 Y HA 0.366 4.916 4.550 -0.000 0.000 0.263 195 Y C 1.870 177.771 175.900 0.000 0.000 1.164 195 Y CA 0.383 58.480 58.100 -0.005 0.000 1.274 195 Y CB -0.359 38.095 38.460 -0.009 0.000 1.097 195 Y HN -0.045 nan 8.280 nan 0.000 0.523 196 G N 1.091 109.960 108.800 0.115 0.000 2.136 196 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.242 196 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.242 196 G C -0.072 174.884 174.900 0.093 0.000 0.989 196 G CA 0.078 45.224 45.100 0.076 0.000 0.682 196 G HN 0.332 nan 8.290 nan 0.000 0.522 197 I N 0.653 121.299 120.570 0.126 0.000 2.315 197 I HA 0.437 4.607 4.170 -0.000 0.000 0.291 197 I C 0.789 176.956 176.117 0.083 0.000 1.006 197 I CA -0.657 60.723 61.300 0.135 0.000 1.265 197 I CB 1.059 39.164 38.000 0.175 0.000 1.387 197 I HN -0.035 nan 8.210 nan 0.000 0.475 198 R N 5.362 125.896 120.500 0.056 0.000 2.255 198 R HA 0.611 4.951 4.340 -0.000 0.000 0.326 198 R C -1.071 175.225 176.300 -0.007 0.000 0.986 198 R CA -0.712 55.393 56.100 0.007 0.000 0.847 198 R CB 1.933 32.222 30.300 -0.018 0.000 1.111 198 R HN 0.394 nan 8.270 nan 0.000 0.452 199 V N 3.858 123.764 119.914 -0.014 0.000 2.459 199 V HA 0.443 4.563 4.120 -0.000 0.000 0.295 199 V C -0.017 176.059 176.094 -0.030 0.000 1.029 199 V CA -0.790 61.493 62.300 -0.028 0.000 0.874 199 V CB 1.468 33.281 31.823 -0.016 0.000 0.985 199 V HN 0.787 nan 8.190 nan 0.000 0.438 200 N N 1.725 120.402 118.700 -0.039 0.000 2.972 200 N HA 0.740 5.480 4.740 -0.000 0.000 0.262 200 N C -0.516 174.976 175.510 -0.030 0.000 1.478 200 N CA -0.294 52.739 53.050 -0.028 0.000 0.841 200 N CB 2.627 41.099 38.487 -0.024 0.000 1.512 200 N HN 0.867 nan 8.380 nan 0.000 0.548 201 G N -0.557 108.233 108.800 -0.017 0.000 2.659 201 G HA2 0.592 4.552 3.960 -0.000 0.000 0.296 201 G HA3 0.592 4.552 3.960 -0.000 0.000 0.296 201 G C -1.648 173.246 174.900 -0.009 0.000 1.369 201 G CA -0.274 44.813 45.100 -0.022 0.000 0.937 201 G HN 0.238 nan 8.290 nan 0.000 0.485 202 V N 0.665 120.569 119.914 -0.018 0.000 2.443 202 V HA 0.683 4.802 4.120 -0.000 0.000 0.293 202 V C 0.098 176.176 176.094 -0.026 0.000 1.021 202 V CA -0.661 61.632 62.300 -0.012 0.000 0.848 202 V CB 1.502 33.319 31.823 -0.009 0.000 0.998 202 V HN 1.209 nan 8.190 nan 0.000 0.424 203 A N 7.519 130.323 122.820 -0.027 0.000 2.511 203 A HA 0.816 5.136 4.320 -0.000 0.000 0.340 203 A C -2.760 174.802 177.584 -0.037 0.000 1.396 203 A CA -1.615 50.400 52.037 -0.037 0.000 0.887 203 A CB 0.458 19.434 19.000 -0.040 0.000 1.145 203 A HN 0.575 nan 8.150 nan 0.000 0.497 204 P HA 0.254 nan 4.420 nan 0.000 0.271 204 P C 1.026 178.291 177.300 -0.058 0.000 1.218 204 P CA 0.206 63.274 63.100 -0.053 0.000 0.780 204 P CB 1.363 33.021 31.700 -0.070 0.000 0.901 205 G N 1.594 110.366 108.800 -0.048 0.000 2.620 205 G HA2 0.078 4.038 3.960 -0.000 0.000 0.200 205 G HA3 0.078 4.038 3.960 -0.000 0.000 0.200 205 G C -0.346 174.498 174.900 -0.093 0.000 1.710 205 G CA 0.188 45.263 45.100 -0.041 0.000 0.919 205 G HN 0.517 nan 8.290 nan 0.000 0.455 206 V N 0.947 120.814 119.914 -0.079 0.000 2.370 206 V HA 0.635 4.755 4.120 -0.000 0.000 0.283 206 V C -0.158 175.873 176.094 -0.104 0.000 1.023 206 V CA -0.287 61.927 62.300 -0.144 0.000 0.857 206 V CB 1.384 33.128 31.823 -0.131 0.000 0.985 206 V HN 0.565 nan 8.190 nan 0.000 0.443 207 S N 5.770 121.389 115.700 -0.135 0.000 3.831 207 S HA 0.566 5.036 4.470 -0.000 0.000 0.222 207 S C -0.131 174.409 174.600 -0.101 0.000 1.036 207 S CA -0.807 57.334 58.200 -0.097 0.000 1.519 207 S CB 0.189 63.334 63.200 -0.093 0.000 1.039 207 S HN 0.617 nan 8.310 nan 0.000 0.690 208 L N 2.569 123.739 121.223 -0.088 0.000 2.615 208 L HA 0.058 4.398 4.340 -0.000 0.000 0.271 208 L C -0.845 175.958 176.870 -0.111 0.000 1.183 208 L CA -0.181 54.613 54.840 -0.078 0.000 0.933 208 L CB -0.622 41.402 42.059 -0.059 0.000 1.199 208 L HN 0.316 nan 8.230 nan 0.000 0.487 209 L N 6.333 127.495 121.223 -0.101 0.000 2.466 209 L HA 0.325 4.665 4.340 -0.000 0.000 0.257 209 L C -1.726 175.098 176.870 -0.077 0.000 1.189 209 L CA -1.405 53.359 54.840 -0.127 0.000 0.813 209 L CB -0.399 41.594 42.059 -0.109 0.000 1.118 209 L HN 0.415 nan 8.230 nan 0.000 0.471 210 P HA 0.013 nan 4.420 nan 0.000 0.268 210 P C 1.034 178.343 177.300 0.015 0.000 1.208 210 P CA -0.345 62.758 63.100 0.006 0.000 0.777 210 P CB 0.415 32.158 31.700 0.072 0.000 0.875 211 V N 1.400 121.329 119.914 0.025 0.000 2.236 211 V HA -0.349 3.771 4.120 -0.000 0.000 0.255 211 V C 1.782 177.889 176.094 0.021 0.000 1.068 211 V CA 3.613 65.925 62.300 0.021 0.000 1.044 211 V CB -1.640 30.198 31.823 0.025 0.000 0.653 211 V HN 0.960 nan 8.190 nan 0.000 0.448 212 A N -2.739 120.098 122.820 0.029 0.000 3.444 212 A HA -0.084 4.235 4.320 -0.000 0.000 0.195 212 A C 0.546 178.157 177.584 0.046 0.000 0.793 212 A CA 0.442 52.502 52.037 0.038 0.000 2.271 212 A CB -0.917 18.112 19.000 0.049 0.000 0.456 212 A HN 0.418 nan 8.150 nan 0.000 0.577 213 M N 1.238 120.864 119.600 0.045 0.000 2.318 213 M HA 0.567 5.047 4.480 -0.000 0.000 0.347 213 M C 0.723 177.054 176.300 0.052 0.000 1.175 213 M CA 0.278 55.611 55.300 0.056 0.000 1.075 213 M CB 1.364 33.993 32.600 0.048 0.000 1.614 213 M HN 0.741 nan 8.290 nan 0.000 0.456 214 G N 1.802 110.639 108.800 0.062 0.000 2.667 214 G HA2 0.052 4.012 3.960 -0.000 0.000 0.250 214 G HA3 0.052 4.012 3.960 -0.000 0.000 0.250 214 G C 0.197 175.131 174.900 0.057 0.000 1.212 214 G CA -0.249 44.883 45.100 0.054 0.000 0.874 214 G HN 0.912 nan 8.290 nan 0.000 0.561 215 E N -0.539 119.689 120.200 0.046 0.000 2.112 215 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 215 E C 2.490 179.120 176.600 0.051 0.000 0.979 215 E CA 1.642 58.068 56.400 0.044 0.000 0.814 215 E CB -0.043 29.675 29.700 0.031 0.000 0.762 215 E HN 0.777 nan 8.360 nan 0.000 0.460 216 E N -0.024 120.205 120.200 0.048 0.000 2.150 216 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 216 E C 1.993 178.633 176.600 0.067 0.000 0.985 216 E CA 1.206 57.634 56.400 0.046 0.000 0.814 216 E CB -0.213 29.507 29.700 0.034 0.000 0.752 216 E HN 0.307 nan 8.360 nan 0.000 0.466 217 E N 1.334 121.591 120.200 0.095 0.000 2.107 217 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 217 E C 1.882 178.629 176.600 0.245 0.000 0.982 217 E CA 0.864 57.358 56.400 0.158 0.000 0.809 217 E CB 0.171 29.976 29.700 0.174 0.000 0.756 217 E HN 0.169 nan 8.360 nan 0.000 0.459 218 K N 0.309 120.815 120.400 0.177 0.000 2.148 218 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 218 K C 1.539 178.238 176.600 0.165 0.000 1.050 218 K CA 1.283 57.674 56.287 0.173 0.000 0.942 218 K CB 0.072 32.625 32.500 0.088 0.000 0.724 218 K HN 0.141 nan 8.250 nan 0.000 0.446 219 D N 0.788 121.253 120.400 0.109 0.000 2.149 219 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 219 D C 1.715 178.052 176.300 0.061 0.000 0.972 219 D CA 0.925 54.969 54.000 0.073 0.000 0.835 219 D CB 0.013 40.838 40.800 0.043 0.000 0.966 219 D HN 0.113 nan 8.370 nan 0.000 0.476 220 K N -0.274 120.153 120.400 0.046 0.000 2.103 220 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 220 K C 2.016 178.559 176.600 -0.094 0.000 1.048 220 K CA 0.989 57.244 56.287 -0.053 0.000 0.930 220 K CB -0.163 32.269 32.500 -0.112 0.000 0.716 220 K HN 0.176 nan 8.250 nan 0.000 0.444 221 W N 0.917 122.212 121.300 -0.008 0.000 2.409 221 W HA 0.009 4.669 4.660 -0.000 0.000 0.299 221 W C 2.439 178.948 176.519 -0.018 0.000 1.203 221 W CA 0.747 58.084 57.345 -0.014 0.000 1.298 221 W CB -0.010 29.442 29.460 -0.014 0.000 1.127 221 W HN 0.053 nan 8.180 nan 0.000 0.528 222 R N 0.151 120.776 120.500 0.208 0.000 2.081 222 R HA -0.112 4.227 4.340 -0.000 0.000 0.235 222 R C 2.078 178.415 176.300 0.062 0.000 1.131 222 R CA 1.382 57.550 56.100 0.114 0.000 0.960 222 R CB -0.415 29.932 30.300 0.079 0.000 0.856 222 R HN 0.133 nan 8.270 nan 0.000 0.436 223 R N 0.565 121.085 120.500 0.033 0.000 2.241 223 R HA -0.093 4.246 4.340 -0.000 0.000 0.224 223 R C 1.764 178.053 176.300 -0.019 0.000 1.101 223 R CA 1.019 57.118 56.100 -0.002 0.000 0.995 223 R CB 0.012 30.299 30.300 -0.021 0.000 0.870 223 R HN 0.231 nan 8.270 nan 0.000 0.463 224 K N 0.278 120.669 120.400 -0.015 0.000 2.228 224 K HA 0.025 4.345 4.320 -0.000 0.000 0.202 224 K C 0.449 177.050 176.600 0.001 0.000 1.051 224 K CA 0.476 56.744 56.287 -0.031 0.000 0.960 224 K CB 0.283 32.755 32.500 -0.047 0.000 0.743 224 K HN -0.060 nan 8.250 nan 0.000 0.458 225 V N 3.544 123.477 119.914 0.031 0.000 2.446 225 V HA 0.006 4.126 4.120 -0.000 0.000 0.276 225 V C -1.668 174.431 176.094 0.008 0.000 1.030 225 V CA -1.053 61.265 62.300 0.029 0.000 1.033 225 V CB 0.696 32.543 31.823 0.040 0.000 0.993 225 V HN 0.035 nan 8.190 nan 0.000 0.477 226 P HA -0.129 nan 4.420 nan 0.000 0.214 226 P C 0.598 177.897 177.300 -0.002 0.000 1.163 226 P CA 0.749 63.846 63.100 -0.004 0.000 0.889 226 P CB 0.156 31.854 31.700 -0.004 0.000 0.790 227 L N -0.555 120.669 121.223 0.001 0.000 2.356 227 L HA 0.440 4.780 4.340 -0.000 0.000 0.282 227 L C 1.164 178.034 176.870 0.001 0.000 1.132 227 L CA 0.661 55.500 54.840 -0.001 0.000 0.923 227 L CB -0.990 41.067 42.059 -0.003 0.000 1.278 227 L HN 0.345 nan 8.230 nan 0.000 0.436 228 G N 2.668 111.468 108.800 0.001 0.000 2.254 228 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.225 228 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.225 228 G C 0.644 175.547 174.900 0.005 0.000 1.003 228 G CA -0.086 45.015 45.100 0.002 0.000 0.622 228 G HN 0.511 nan 8.290 nan 0.000 0.507 229 R N -0.559 119.946 120.500 0.008 0.000 3.641 229 R HA -0.158 4.182 4.340 -0.000 0.000 0.286 229 R C 0.324 176.637 176.300 0.021 0.000 1.153 229 R CA 1.837 57.946 56.100 0.014 0.000 0.775 229 R CB -1.939 28.366 30.300 0.008 0.000 1.215 229 R HN 0.781 nan 8.270 nan 0.000 0.474 230 R N 1.107 121.619 120.500 0.019 0.000 2.854 230 R HA 0.318 4.658 4.340 -0.000 0.000 0.271 230 R C 0.730 177.042 176.300 0.020 0.000 0.994 230 R CA -0.933 55.179 56.100 0.019 0.000 0.945 230 R CB 1.169 31.475 30.300 0.009 0.000 1.194 230 R HN 0.142 nan 8.270 nan 0.000 0.476 231 E N 1.019 121.228 120.200 0.015 0.000 2.349 231 E HA 0.385 4.735 4.350 -0.000 0.000 0.262 231 E C -0.535 176.059 176.600 -0.011 0.000 1.088 231 E CA -0.571 55.829 56.400 -0.000 0.000 0.899 231 E CB 0.870 30.560 29.700 -0.016 0.000 1.044 231 E HN 0.541 nan 8.360 nan 0.000 0.420 232 A N 1.992 124.798 122.820 -0.022 0.000 2.477 232 A HA 0.219 4.539 4.320 -0.000 0.000 0.246 232 A C 0.589 178.157 177.584 -0.026 0.000 1.078 232 A CA 0.178 52.201 52.037 -0.024 0.000 0.770 232 A CB -0.137 18.845 19.000 -0.030 0.000 1.011 232 A HN 0.719 nan 8.150 nan 0.000 0.494 233 S N 1.920 117.608 115.700 -0.020 0.000 2.603 233 S HA 0.450 4.920 4.470 -0.000 0.000 0.268 233 S C 1.282 175.869 174.600 -0.021 0.000 1.317 233 S CA -0.100 58.089 58.200 -0.019 0.000 1.012 233 S CB 1.165 64.357 63.200 -0.012 0.000 0.926 233 S HN 1.630 nan 8.310 nan 0.000 0.539 234 A N 1.279 124.086 122.820 -0.021 0.000 1.902 234 A HA -0.110 4.209 4.320 -0.000 0.000 0.217 234 A C 2.121 179.697 177.584 -0.014 0.000 1.181 234 A CA 1.828 53.853 52.037 -0.021 0.000 0.623 234 A CB -1.323 17.666 19.000 -0.019 0.000 0.818 234 A HN 1.054 nan 8.150 nan 0.000 0.443 235 E N -0.233 119.961 120.200 -0.010 0.000 2.118 235 E HA -0.266 4.084 4.350 -0.000 0.000 0.195 235 E C 2.077 178.674 176.600 -0.004 0.000 0.992 235 E CA 1.512 57.910 56.400 -0.004 0.000 0.804 235 E CB -0.192 29.507 29.700 -0.001 0.000 0.741 235 E HN 0.768 nan 8.360 nan 0.000 0.458 236 Q N -0.206 119.589 119.800 -0.009 0.000 2.119 236 Q HA -0.133 4.207 4.340 -0.000 0.000 0.201 236 Q C 2.166 178.159 176.000 -0.011 0.000 0.972 236 Q CA 1.048 56.845 55.803 -0.011 0.000 0.847 236 Q CB 0.057 28.786 28.738 -0.014 0.000 0.903 236 Q HN 0.425 nan 8.270 nan 0.000 0.433 237 I N 0.577 121.138 120.570 -0.015 0.000 2.315 237 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 237 I C 2.334 178.446 176.117 -0.008 0.000 1.117 237 I CA 1.096 62.386 61.300 -0.016 0.000 1.404 237 I CB -1.512 36.472 38.000 -0.027 0.000 1.071 237 I HN 0.086 nan 8.210 nan 0.000 0.419 238 A N 0.770 123.587 122.820 -0.006 0.000 1.933 238 A HA -0.214 4.105 4.320 -0.000 0.000 0.218 238 A C 2.006 179.599 177.584 0.015 0.000 1.175 238 A CA 1.766 53.802 52.037 -0.001 0.000 0.628 238 A CB -0.599 18.401 19.000 -0.000 0.000 0.814 238 A HN 0.351 nan 8.150 nan 0.000 0.444 239 D N 0.130 120.541 120.400 0.018 0.000 2.158 239 D HA -0.131 4.508 4.640 -0.000 0.000 0.197 239 D C 2.146 178.485 176.300 0.064 0.000 0.995 239 D CA 1.607 55.627 54.000 0.035 0.000 0.846 239 D CB -0.277 40.532 40.800 0.015 0.000 0.941 239 D HN 0.461 nan 8.370 nan 0.000 0.456 240 A N 0.400 123.251 122.820 0.050 0.000 2.014 240 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 240 A C 2.478 180.135 177.584 0.121 0.000 1.163 240 A CA 0.730 52.821 52.037 0.089 0.000 0.652 240 A CB -0.268 18.759 19.000 0.045 0.000 0.808 240 A HN 0.149 nan 8.150 nan 0.000 0.449 241 V N 0.315 120.263 119.914 0.057 0.000 2.407 241 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 241 V C 2.332 178.437 176.094 0.017 0.000 1.041 241 V CA 1.233 63.543 62.300 0.017 0.000 1.040 241 V CB -0.704 31.104 31.823 -0.025 0.000 0.671 241 V HN 0.455 nan 8.190 nan 0.000 0.455 242 I N 0.043 120.639 120.570 0.043 0.000 2.264 242 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 242 I C 2.363 178.543 176.117 0.105 0.000 1.111 242 I CA 1.848 63.185 61.300 0.061 0.000 1.382 242 I CB -1.187 36.859 38.000 0.077 0.000 1.060 242 I HN 0.383 nan 8.210 nan 0.000 0.418 243 F N 1.465 121.418 119.950 0.005 0.000 2.134 243 F HA -0.162 4.364 4.527 -0.000 0.000 0.299 243 F C 2.314 178.122 175.800 0.013 0.000 1.097 243 F CA 1.515 59.522 58.000 0.012 0.000 1.264 243 F CB -0.391 38.614 39.000 0.007 0.000 1.001 243 F HN -0.072 nan 8.300 nan 0.000 0.479 244 L N 0.024 121.179 121.223 -0.114 0.000 2.217 244 L HA -0.101 4.239 4.340 -0.000 0.000 0.211 244 L C 2.144 178.902 176.870 -0.187 0.000 1.107 244 L CA 1.003 55.717 54.840 -0.211 0.000 0.783 244 L CB -0.483 41.548 42.059 -0.046 0.000 0.919 244 L HN 0.241 nan 8.230 nan 0.000 0.442 245 V N -4.290 115.553 119.914 -0.117 0.000 3.649 245 V HA 0.144 4.263 4.120 -0.000 0.000 0.275 245 V C 1.201 177.286 176.094 -0.014 0.000 1.281 245 V CA 0.051 62.314 62.300 -0.062 0.000 1.143 245 V CB -0.612 31.166 31.823 -0.075 0.000 0.892 245 V HN 0.345 nan 8.190 nan 0.000 0.441 246 S N 0.548 116.198 115.700 -0.083 0.000 2.681 246 S HA 0.599 5.069 4.470 -0.000 0.000 0.270 246 S C 1.361 175.907 174.600 -0.090 0.000 1.209 246 S CA 0.193 58.363 58.200 -0.051 0.000 0.988 246 S CB 1.058 64.239 63.200 -0.032 0.000 1.006 246 S HN 0.531 nan 8.310 nan 0.000 0.558 247 G N 0.013 108.787 108.800 -0.044 0.000 2.598 247 G HA2 0.010 3.970 3.960 -0.000 0.000 0.215 247 G HA3 0.010 3.970 3.960 -0.000 0.000 0.215 247 G C 1.058 175.932 174.900 -0.043 0.000 1.131 247 G CA 0.291 45.371 45.100 -0.034 0.000 0.785 247 G HN 0.673 nan 8.290 nan 0.000 0.539 248 S N 0.339 115.999 115.700 -0.067 0.000 2.522 248 S HA 0.200 4.670 4.470 -0.000 0.000 0.227 248 S C 2.020 176.521 174.600 -0.164 0.000 0.986 248 S CA 0.629 58.810 58.200 -0.032 0.000 0.929 248 S CB 0.212 63.485 63.200 0.121 0.000 0.769 248 S HN 0.504 nan 8.310 nan 0.000 0.529 249 A N 0.487 123.105 122.820 -0.337 0.000 2.503 249 A HA 0.257 4.577 4.320 -0.000 0.000 0.263 249 A C 1.607 179.122 177.584 -0.114 0.000 1.258 249 A CA -0.334 51.495 52.037 -0.348 0.000 0.936 249 A CB -0.009 18.609 19.000 -0.636 0.000 1.070 249 A HN 0.170 nan 8.150 nan 0.000 0.522 250 Q N -1.167 118.609 119.800 -0.040 0.000 2.290 250 Q HA -0.241 4.099 4.340 -0.000 0.000 0.211 250 Q C 0.998 177.049 176.000 0.086 0.000 0.991 250 Q CA 1.735 57.553 55.803 0.024 0.000 0.893 250 Q CB -0.285 28.481 28.738 0.047 0.000 0.913 250 Q HN 0.875 nan 8.270 nan 0.000 0.428 251 Y N -0.402 119.881 120.300 -0.028 0.000 2.449 251 Y HA 0.236 4.785 4.550 -0.000 0.000 0.254 251 Y C 0.494 176.391 175.900 -0.004 0.000 1.140 251 Y CA -0.353 57.743 58.100 -0.008 0.000 1.272 251 Y CB 0.692 39.155 38.460 0.005 0.000 1.114 251 Y HN -0.102 nan 8.280 nan 0.000 0.525 252 I N 0.960 121.539 120.570 0.015 0.000 2.352 252 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 252 I C 0.110 176.190 176.117 -0.061 0.000 1.036 252 I CA 0.063 61.356 61.300 -0.011 0.000 1.336 252 I CB 1.108 39.120 38.000 0.020 0.000 1.407 252 I HN -0.081 nan 8.210 nan 0.000 0.497 253 T N 3.559 118.070 114.554 -0.070 0.000 3.012 253 T HA 0.509 4.859 4.350 -0.000 0.000 0.330 253 T C 0.275 174.950 174.700 -0.042 0.000 1.321 253 T CA 0.240 62.304 62.100 -0.060 0.000 1.067 253 T CB 1.378 70.199 68.868 -0.078 0.000 1.235 253 T HN 0.973 nan 8.240 nan 0.000 0.479 254 G N 2.217 111.002 108.800 -0.025 0.000 2.143 254 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.248 254 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.248 254 G C 0.191 175.087 174.900 -0.006 0.000 0.991 254 G CA 0.637 45.729 45.100 -0.014 0.000 0.689 254 G HN 1.133 nan 8.290 nan 0.000 0.522 255 S N -0.803 114.896 115.700 -0.000 0.000 2.525 255 S HA 0.798 5.268 4.470 -0.000 0.000 0.290 255 S C -0.201 174.405 174.600 0.011 0.000 1.152 255 S CA -0.692 57.516 58.200 0.014 0.000 1.072 255 S CB 0.890 64.112 63.200 0.037 0.000 1.027 255 S HN 0.521 nan 8.310 nan 0.000 0.500 256 I N 4.473 125.048 120.570 0.009 0.000 2.410 256 I HA 0.441 4.610 4.170 -0.000 0.000 0.286 256 I C -0.743 175.379 176.117 0.009 0.000 1.009 256 I CA -0.121 61.179 61.300 0.000 0.000 1.111 256 I CB 1.723 39.712 38.000 -0.019 0.000 1.262 256 I HN 0.570 nan 8.210 nan 0.000 0.443 257 I N 6.769 127.349 120.570 0.016 0.000 2.297 257 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 257 I C 0.161 176.278 176.117 -0.001 0.000 1.033 257 I CA -0.646 60.664 61.300 0.017 0.000 1.253 257 I CB 0.466 38.489 38.000 0.039 0.000 1.396 257 I HN 0.393 nan 8.210 nan 0.000 0.476 258 K N 5.642 126.038 120.400 -0.007 0.000 2.447 258 K HA 0.199 4.518 4.320 -0.000 0.000 0.281 258 K C -0.485 176.106 176.600 -0.015 0.000 1.031 258 K CA -0.062 56.218 56.287 -0.012 0.000 1.019 258 K CB 0.918 33.412 32.500 -0.010 0.000 0.918 258 K HN 0.352 nan 8.250 nan 0.000 0.476 259 V N 4.164 124.067 119.914 -0.018 0.000 2.271 259 V HA 0.022 4.141 4.120 -0.000 0.000 0.259 259 V C 0.099 176.181 176.094 -0.021 0.000 1.030 259 V CA -0.346 61.942 62.300 -0.021 0.000 0.957 259 V CB 0.178 31.988 31.823 -0.021 0.000 1.186 259 V HN 0.883 nan 8.190 nan 0.000 0.471 260 D N 1.281 121.672 120.400 -0.015 0.000 2.525 260 D HA 0.136 4.776 4.640 -0.000 0.000 0.231 260 D C 1.331 177.632 176.300 0.000 0.000 1.216 260 D CA 0.508 54.503 54.000 -0.009 0.000 0.813 260 D CB 0.863 41.661 40.800 -0.004 0.000 1.108 260 D HN 0.578 nan 8.370 nan 0.000 0.524 261 G N 0.626 109.424 108.800 -0.004 0.000 2.225 261 G HA2 -0.088 3.871 3.960 -0.000 0.000 0.267 261 G HA3 -0.088 3.871 3.960 -0.000 0.000 0.267 261 G C 1.230 176.133 174.900 0.004 0.000 1.024 261 G CA 0.752 45.851 45.100 -0.001 0.000 0.784 261 G HN 1.431 nan 8.290 nan 0.000 0.507 262 G N -1.868 106.935 108.800 0.005 0.000 2.157 262 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.248 262 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.248 262 G C 1.164 176.072 174.900 0.014 0.000 0.979 262 G CA 0.953 46.057 45.100 0.007 0.000 0.650 262 G HN 1.492 nan 8.290 nan 0.000 0.529 263 L N 2.066 123.302 121.223 0.022 0.000 2.013 263 L HA -0.038 4.301 4.340 -0.000 0.000 0.212 263 L C 2.982 179.876 176.870 0.040 0.000 1.073 263 L CA 3.372 58.236 54.840 0.040 0.000 0.753 263 L CB -0.487 41.609 42.059 0.062 0.000 0.890 263 L HN 0.787 nan 8.230 nan 0.000 0.432 264 S N -1.642 114.078 115.700 0.035 0.000 2.547 264 S HA -0.085 4.385 4.470 -0.000 0.000 0.235 264 S C 1.701 176.322 174.600 0.035 0.000 0.980 264 S CA 0.984 59.206 58.200 0.037 0.000 0.941 264 S CB -0.667 62.550 63.200 0.027 0.000 0.763 264 S HN 0.516 nan 8.310 nan 0.000 0.532 265 L N 1.020 122.260 121.223 0.028 0.000 2.513 265 L HA 0.268 4.608 4.340 -0.000 0.000 0.222 265 L C 0.098 176.988 176.870 0.034 0.000 1.096 265 L CA -0.174 54.685 54.840 0.032 0.000 0.857 265 L CB -0.112 41.962 42.059 0.024 0.000 1.026 265 L HN 0.159 nan 8.230 nan 0.000 0.469 266 V N 0.864 120.783 119.914 0.008 0.000 2.508 266 V HA 0.006 4.125 4.120 -0.000 0.000 0.281 266 V C 0.266 176.344 176.094 -0.026 0.000 1.041 266 V CA -0.668 61.603 62.300 -0.048 0.000 1.016 266 V CB -0.073 31.701 31.823 -0.081 0.000 0.984 266 V HN 0.375 nan 8.190 nan 0.000 0.478 267 H N 3.418 122.490 119.070 0.002 0.000 2.603 267 H HA 0.709 5.264 4.556 -0.000 0.000 0.370 267 H C 0.452 175.775 175.328 -0.008 0.000 1.225 267 H CA 0.003 56.051 56.048 0.001 0.000 1.410 267 H CB 0.465 30.228 29.762 0.001 0.000 1.495 267 H HN 0.805 nan 8.280 nan 0.000 0.602 268 A N 0.000 122.906 122.820 0.143 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 268 A CA 0.000 52.073 52.037 0.061 0.000 0.836 268 A CB 0.000 19.044 19.000 0.073 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486