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 2c7v_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVXQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVQXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QKGXXXXXXS DATA SEQUENCE SNLSIVNLCD AMVDQPXMAF 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 0.000 176.531 176.600 -0.114 0.000 1.382 2 E CA 0.000 56.357 56.400 -0.071 0.000 0.976 2 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 3 A N 3.802 126.539 122.820 -0.138 0.000 2.450 3 A HA 0.493 4.725 4.320 -0.146 0.000 0.255 3 A C -2.219 175.220 177.584 -0.241 0.000 1.096 3 A CA -0.904 51.002 52.037 -0.218 0.000 0.778 3 A CB 0.029 18.892 19.000 -0.227 0.000 1.031 3 A HN 0.312 nan 8.150 nan 0.000 0.494 4 P HA 0.404 nan 4.420 nan 0.000 0.272 4 P C -0.495 176.694 177.300 -0.186 0.000 1.240 4 P CA -0.031 62.892 63.100 -0.294 0.000 0.791 4 P CB 1.092 32.495 31.700 -0.494 0.000 0.978 5 A N 0.525 123.343 122.820 -0.004 0.000 2.401 5 A HA 0.768 5.001 4.320 -0.146 0.000 0.310 5 A C -0.943 176.751 177.584 0.183 0.000 1.075 5 A CA -0.628 51.422 52.037 0.022 0.000 0.746 5 A CB 1.501 20.487 19.000 -0.023 0.000 1.277 5 A HN 0.608 nan 8.150 nan 0.000 0.425 6 A N 0.877 123.784 122.820 0.145 0.000 2.435 6 A HA 0.700 4.932 4.320 -0.146 0.000 0.304 6 A C -1.000 176.643 177.584 0.098 0.000 1.064 6 A CA -0.471 51.612 52.037 0.075 0.000 0.727 6 A CB 1.405 20.334 19.000 -0.117 0.000 1.284 6 A HN 1.192 nan 8.150 nan 0.000 0.415 7 V N 2.020 121.986 119.914 0.087 0.000 2.394 7 V HA 0.462 4.494 4.120 -0.146 0.000 0.282 7 V C -0.344 175.770 176.094 0.034 0.000 1.031 7 V CA -0.376 61.978 62.300 0.091 0.000 0.881 7 V CB 1.304 33.187 31.823 0.100 0.000 0.982 7 V HN 0.618 nan 8.190 nan 0.000 0.451 8 V N 4.228 124.179 119.914 0.060 0.000 2.409 8 V HA 0.452 4.484 4.120 -0.146 0.000 0.291 8 V C 0.404 176.558 176.094 0.099 0.000 1.020 8 V CA -0.557 61.769 62.300 0.042 0.000 0.848 8 V CB 1.995 33.838 31.823 0.034 0.000 0.990 8 V HN 1.003 nan 8.190 nan 0.000 0.430 9 T N 0.770 115.361 114.554 0.062 0.000 2.909 9 T HA 0.544 4.807 4.350 -0.146 0.000 0.289 9 T C 1.000 175.837 174.700 0.229 0.000 1.005 9 T CA 0.292 62.465 62.100 0.122 0.000 1.084 9 T CB 1.366 70.167 68.868 -0.112 0.000 0.975 9 T HN 1.907 nan 8.240 nan 0.000 0.509 10 G N 1.185 110.264 108.800 0.466 0.000 2.366 10 G HA2 -0.036 3.836 3.960 -0.146 0.000 0.299 10 G HA3 -0.036 3.836 3.960 -0.146 0.000 0.299 10 G C 0.680 175.676 174.900 0.159 0.000 1.020 10 G CA 0.037 45.297 45.100 0.267 0.000 1.026 10 G HN 1.557 nan 8.290 nan 0.000 0.512 11 A N -0.809 122.107 122.820 0.160 0.000 2.307 11 A HA 0.700 4.933 4.320 -0.146 0.000 0.218 11 A C 2.336 179.957 177.584 0.062 0.000 1.228 11 A CA 1.239 53.335 52.037 0.097 0.000 0.857 11 A CB -0.105 18.955 19.000 0.100 0.000 0.897 11 A HN 1.723 nan 8.150 nan 0.000 0.495 12 A N 0.616 123.474 122.820 0.063 0.000 1.969 12 A HA 0.125 4.358 4.320 -0.146 0.000 0.218 12 A C 1.136 178.717 177.584 -0.006 0.000 1.169 12 A CA 1.511 53.552 52.037 0.007 0.000 0.635 12 A CB -0.126 18.867 19.000 -0.012 0.000 0.810 12 A HN 0.667 nan 8.150 nan 0.000 0.445 13 K N -4.023 116.384 120.400 0.011 0.000 2.533 13 K HA 0.676 4.909 4.320 -0.146 0.000 0.284 13 K C 0.106 176.708 176.600 0.002 0.000 1.025 13 K CA -0.905 55.383 56.287 0.001 0.000 0.900 13 K CB 1.389 33.888 32.500 -0.001 0.000 1.519 13 K HN 0.059 nan 8.250 nan 0.000 0.432 14 R N -0.646 119.850 120.500 -0.007 0.000 3.923 14 R HA -0.285 3.967 4.340 -0.146 0.000 0.400 14 R C 1.428 177.719 176.300 -0.016 0.000 0.241 14 R CA 1.660 57.752 56.100 -0.015 0.000 1.284 14 R CB -1.818 28.471 30.300 -0.019 0.000 1.006 14 R HN 0.679 nan 8.270 nan 0.000 0.559 15 I N 0.466 121.022 120.570 -0.023 0.000 2.353 15 I HA -0.131 3.951 4.170 -0.146 0.000 0.248 15 I C 2.479 178.589 176.117 -0.012 0.000 1.119 15 I CA 1.696 62.981 61.300 -0.025 0.000 1.417 15 I CB -0.486 37.490 38.000 -0.041 0.000 1.078 15 I HN 0.726 nan 8.210 nan 0.000 0.421 16 G N 0.573 109.374 108.800 0.001 0.000 2.418 16 G HA2 -0.278 3.594 3.960 -0.146 0.000 0.217 16 G HA3 -0.278 3.594 3.960 -0.146 0.000 0.217 16 G C 1.770 176.679 174.900 0.015 0.000 1.158 16 G CA 0.662 45.772 45.100 0.017 0.000 0.771 16 G HN 0.267 nan 8.290 nan 0.000 0.545 17 R N 0.581 121.088 120.500 0.011 0.000 2.081 17 R HA 0.001 4.254 4.340 -0.146 0.000 0.235 17 R C 2.826 179.126 176.300 -0.000 0.000 1.131 17 R CA 1.535 57.638 56.100 0.004 0.000 0.960 17 R CB -0.422 29.875 30.300 -0.004 0.000 0.856 17 R HN 0.276 nan 8.270 nan 0.000 0.436 18 A N 0.843 123.661 122.820 -0.004 0.000 1.972 18 A HA -0.126 4.107 4.320 -0.146 0.000 0.219 18 A C 2.107 179.689 177.584 -0.003 0.000 1.169 18 A CA 1.344 53.379 52.037 -0.004 0.000 0.635 18 A CB -0.406 18.589 19.000 -0.008 0.000 0.810 18 A HN 0.379 nan 8.150 nan 0.000 0.446 19 I N -0.476 120.089 120.570 -0.009 0.000 2.233 19 I HA -0.214 3.868 4.170 -0.146 0.000 0.243 19 I C 2.995 179.101 176.117 -0.018 0.000 1.093 19 I CA 0.932 62.220 61.300 -0.021 0.000 1.380 19 I CB -0.415 37.565 38.000 -0.033 0.000 1.067 19 I HN 0.328 nan 8.210 nan 0.000 0.413 20 A N 0.605 123.424 122.820 -0.002 0.000 1.892 20 A HA -0.192 4.040 4.320 -0.146 0.000 0.218 20 A C 2.459 180.070 177.584 0.045 0.000 1.188 20 A CA 2.115 54.163 52.037 0.018 0.000 0.631 20 A CB -1.116 17.900 19.000 0.027 0.000 0.822 20 A HN 0.241 nan 8.150 nan 0.000 0.447 21 V N -0.016 119.917 119.914 0.030 0.000 2.255 21 V HA -0.286 3.747 4.120 -0.146 0.000 0.247 21 V C 2.576 178.720 176.094 0.084 0.000 1.051 21 V CA 2.517 64.846 62.300 0.048 0.000 1.018 21 V CB -0.628 31.206 31.823 0.018 0.000 0.641 21 V HN 0.684 nan 8.190 nan 0.000 0.445 22 K N -0.436 119.992 120.400 0.048 0.000 2.097 22 K HA -0.107 4.125 4.320 -0.146 0.000 0.205 22 K C 2.136 178.769 176.600 0.055 0.000 1.050 22 K CA 1.260 57.575 56.287 0.046 0.000 0.938 22 K CB -0.176 32.337 32.500 0.022 0.000 0.718 22 K HN 0.367 nan 8.250 nan 0.000 0.442 23 L N 0.119 121.356 121.223 0.022 0.000 2.046 23 L HA -0.237 4.015 4.340 -0.146 0.000 0.208 23 L C 2.743 179.711 176.870 0.163 0.000 1.077 23 L CA 1.359 56.197 54.840 -0.003 0.000 0.747 23 L CB -0.649 41.291 42.059 -0.198 0.000 0.896 23 L HN 0.438 nan 8.230 nan 0.000 0.432 24 H N 0.411 119.514 119.070 0.055 0.000 2.321 24 H HA -0.187 4.281 4.556 -0.148 0.000 0.300 24 H C 2.160 177.518 175.328 0.050 0.000 1.087 24 H CA 1.928 58.008 56.048 0.054 0.000 1.319 24 H CB 0.209 29.985 29.762 0.024 0.000 1.379 24 H HN 0.437 nan 8.280 nan 0.000 0.501 25 Q N -0.520 119.347 119.800 0.112 0.000 2.226 25 Q HA -0.082 4.170 4.340 -0.146 0.000 0.204 25 Q C 2.046 178.055 176.000 0.015 0.000 0.975 25 Q CA 1.712 57.547 55.803 0.052 0.000 0.866 25 Q CB 0.164 28.945 28.738 0.072 0.000 0.915 25 Q HN 0.413 nan 8.270 nan 0.000 0.440 26 T N -1.157 113.432 114.554 0.058 0.000 3.035 26 T HA 0.040 4.303 4.350 -0.146 0.000 0.268 26 T C 1.166 175.865 174.700 -0.002 0.000 1.109 26 T CA 1.002 63.147 62.100 0.075 0.000 1.119 26 T CB 0.140 69.121 68.868 0.189 0.000 0.900 26 T HN 0.588 nan 8.240 nan 0.000 0.503 27 G N 0.075 108.836 108.800 -0.065 0.000 2.159 27 G HA2 -0.176 3.696 3.960 -0.146 0.000 0.170 27 G HA3 -0.176 3.696 3.960 -0.146 0.000 0.170 27 G C -0.185 174.550 174.900 -0.275 0.000 1.007 27 G CA -0.763 44.216 45.100 -0.201 0.000 0.672 27 G HN 0.470 nan 8.290 nan 0.000 0.507 28 Y N 1.162 121.343 120.300 -0.198 0.000 2.309 28 Y HA 0.602 5.065 4.550 -0.145 0.000 0.327 28 Y C 1.476 177.219 175.900 -0.261 0.000 1.172 28 Y CA -0.235 57.750 58.100 -0.192 0.000 1.280 28 Y CB 0.643 39.035 38.460 -0.113 0.000 1.234 28 Y HN 0.143 nan 8.280 nan 0.000 0.512 29 R N 1.742 122.096 120.500 -0.245 0.000 2.459 29 R HA 0.601 4.853 4.340 -0.146 0.000 0.281 29 R C -1.095 175.001 176.300 -0.340 0.000 1.050 29 R CA -0.860 54.931 56.100 -0.515 0.000 1.055 29 R CB 0.907 30.402 30.300 -1.341 0.000 1.045 29 R HN 0.500 nan 8.270 nan 0.000 0.495 30 V N -1.107 118.745 119.914 -0.105 0.000 2.709 30 V HA 0.484 4.516 4.120 -0.146 0.000 0.308 30 V C -0.374 175.939 176.094 0.364 0.000 1.062 30 V CA -1.047 61.340 62.300 0.146 0.000 0.901 30 V CB 2.031 33.934 31.823 0.132 0.000 1.003 30 V HN 0.409 nan 8.190 nan 0.000 0.425 31 V N 5.875 125.990 119.914 0.334 0.000 2.385 31 V HA 0.395 4.427 4.120 -0.146 0.000 0.269 31 V C 0.176 176.394 176.094 0.206 0.000 1.043 31 V CA -0.113 62.354 62.300 0.278 0.000 0.906 31 V CB 1.101 33.062 31.823 0.230 0.000 0.995 31 V HN 0.953 nan 8.190 nan 0.000 0.467 32 I N 4.784 125.470 120.570 0.194 0.000 2.291 32 I HA 0.360 4.443 4.170 -0.146 0.000 0.292 32 I C 0.136 176.404 176.117 0.252 0.000 1.064 32 I CA 0.363 61.773 61.300 0.182 0.000 1.269 32 I CB 0.315 38.385 38.000 0.118 0.000 1.418 32 I HN 0.752 nan 8.210 nan 0.000 0.485 33 H N 7.605 126.770 119.070 0.158 0.000 2.511 33 H HA 0.408 4.875 4.556 -0.147 0.000 0.346 33 H C -1.665 173.797 175.328 0.224 0.000 1.128 33 H CA -0.039 56.094 56.048 0.143 0.000 1.342 33 H CB 1.189 30.989 29.762 0.064 0.000 1.470 33 H HN 0.768 nan 8.280 nan 0.000 0.546 34 Y N 1.773 121.555 120.300 -0.864 0.000 2.638 34 Y HA 0.251 4.712 4.550 -0.147 0.000 0.335 34 Y C -0.009 175.612 175.900 -0.465 0.000 1.155 34 Y CA -0.916 56.890 58.100 -0.490 0.000 1.046 34 Y CB 1.042 39.395 38.460 -0.179 0.000 1.303 34 Y HN 0.703 nan 8.280 nan 0.000 0.460 35 H N 0.500 119.459 119.070 -0.185 0.000 2.334 35 H HA 0.258 4.726 4.556 -0.146 0.000 0.307 35 H C 0.071 175.422 175.328 0.038 0.000 1.092 35 H CA 0.488 56.454 56.048 -0.137 0.000 1.567 35 H CB 0.608 30.372 29.762 0.003 0.000 1.505 35 H HN 0.746 nan 8.280 nan 0.000 0.637 36 N N 0.446 119.092 118.700 -0.092 0.000 2.325 36 N HA 0.024 4.677 4.740 -0.146 0.000 0.182 36 N C 0.078 175.620 175.510 0.053 0.000 1.088 36 N CA 0.208 53.193 53.050 -0.108 0.000 0.879 36 N CB 0.740 39.119 38.487 -0.181 0.000 0.983 36 N HN 0.041 nan 8.380 nan 0.000 0.471 37 S N 1.233 117.006 115.700 0.122 0.000 3.513 37 S HA 0.329 4.711 4.470 -0.146 0.000 0.209 37 S C 1.434 175.916 174.600 -0.197 0.000 1.446 37 S CA -0.370 57.831 58.200 0.000 0.000 1.150 37 S CB 0.269 63.471 63.200 0.004 0.000 1.266 37 S HN 0.313 nan 8.310 nan 0.000 0.502 38 A N 1.897 124.597 122.820 -0.199 0.000 1.892 38 A HA -0.205 4.027 4.320 -0.146 0.000 0.218 38 A C 2.079 179.426 177.584 -0.395 0.000 1.188 38 A CA 1.725 53.481 52.037 -0.469 0.000 0.631 38 A CB -0.447 18.501 19.000 -0.087 0.000 0.822 38 A HN 0.635 nan 8.150 nan 0.000 0.447 39 E N -0.402 119.676 120.200 -0.203 0.000 2.051 39 E HA -0.121 4.141 4.350 -0.146 0.000 0.192 39 E C 2.177 178.682 176.600 -0.157 0.000 0.991 39 E CA 1.067 57.379 56.400 -0.147 0.000 0.799 39 E CB -0.274 29.374 29.700 -0.088 0.000 0.748 39 E HN 0.531 nan 8.360 nan 0.000 0.449 40 A N 1.003 123.733 122.820 -0.150 0.000 1.972 40 A HA -0.093 4.139 4.320 -0.146 0.000 0.219 40 A C 2.321 179.812 177.584 -0.156 0.000 1.169 40 A CA 1.737 53.702 52.037 -0.121 0.000 0.635 40 A CB -0.630 18.320 19.000 -0.084 0.000 0.810 40 A HN 0.417 nan 8.150 nan 0.000 0.446 41 A N -0.153 122.503 122.820 -0.273 0.000 1.873 41 A HA 0.028 4.260 4.320 -0.146 0.000 0.215 41 A C 2.362 179.814 177.584 -0.220 0.000 1.186 41 A CA 2.032 53.887 52.037 -0.302 0.000 0.616 41 A CB -1.145 17.448 19.000 -0.678 0.000 0.823 41 A HN 1.191 nan 8.150 nan 0.000 0.442 42 V N -2.479 117.291 119.914 -0.241 0.000 2.548 42 V HA -0.096 3.937 4.120 -0.146 0.000 0.249 42 V C 2.227 178.266 176.094 -0.093 0.000 1.055 42 V CA 2.596 64.815 62.300 -0.136 0.000 1.065 42 V CB -0.793 30.959 31.823 -0.118 0.000 0.681 42 V HN 0.433 nan 8.190 nan 0.000 0.462 43 S N -0.164 115.478 115.700 -0.098 0.000 2.370 43 S HA -0.154 4.228 4.470 -0.146 0.000 0.226 43 S C 1.952 176.512 174.600 -0.066 0.000 1.033 43 S CA 2.119 60.276 58.200 -0.071 0.000 1.011 43 S CB -0.571 62.588 63.200 -0.068 0.000 0.852 43 S HN 0.674 nan 8.310 nan 0.000 0.457 44 L N 0.843 122.021 121.223 -0.074 0.000 1.994 44 L HA -0.089 4.163 4.340 -0.146 0.000 0.208 44 L C 2.738 179.563 176.870 -0.075 0.000 1.071 44 L CA 1.679 56.478 54.840 -0.068 0.000 0.745 44 L CB -0.939 41.085 42.059 -0.059 0.000 0.892 44 L HN 0.461 nan 8.230 nan 0.000 0.431 45 A N -0.364 122.421 122.820 -0.060 0.000 1.940 45 A HA -0.270 3.962 4.320 -0.146 0.000 0.219 45 A C 1.800 179.357 177.584 -0.044 0.000 1.176 45 A CA 2.063 54.076 52.037 -0.040 0.000 0.631 45 A CB -0.632 18.365 19.000 -0.006 0.000 0.814 45 A HN 0.494 nan 8.150 nan 0.000 0.446 46 D N -0.267 120.107 120.400 -0.042 0.000 2.084 46 D HA -0.141 4.412 4.640 -0.146 0.000 0.194 46 D C 1.966 178.243 176.300 -0.038 0.000 0.990 46 D CA 1.544 55.526 54.000 -0.032 0.000 0.826 46 D CB -0.483 40.299 40.800 -0.030 0.000 0.971 46 D HN 0.637 nan 8.370 nan 0.000 0.453 47 E N 0.184 120.352 120.200 -0.053 0.000 2.070 47 E HA -0.160 4.103 4.350 -0.146 0.000 0.197 47 E C 2.401 178.947 176.600 -0.089 0.000 1.004 47 E CA 0.667 57.032 56.400 -0.057 0.000 0.805 47 E CB -0.152 29.512 29.700 -0.060 0.000 0.744 47 E HN 0.278 nan 8.360 nan 0.000 0.451 48 L N 1.042 122.160 121.223 -0.174 0.000 2.056 48 L HA -0.169 4.083 4.340 -0.146 0.000 0.207 48 L C 2.143 178.916 176.870 -0.163 0.000 1.078 48 L CA 0.711 55.320 54.840 -0.386 0.000 0.749 48 L CB -0.517 41.128 42.059 -0.689 0.000 0.901 48 L HN 0.130 nan 8.230 nan 0.000 0.433 49 N N 0.275 118.942 118.700 -0.055 0.000 2.244 49 N HA -0.155 4.497 4.740 -0.146 0.000 0.183 49 N C 1.805 177.338 175.510 0.038 0.000 1.016 49 N CA 1.054 54.124 53.050 0.033 0.000 0.866 49 N CB -0.075 38.435 38.487 0.038 0.000 0.980 49 N HN 0.142 nan 8.380 nan 0.000 0.430 50 K N 1.162 121.570 120.400 0.014 0.000 2.148 50 K HA -0.077 4.155 4.320 -0.146 0.000 0.204 50 K C 1.842 178.464 176.600 0.037 0.000 1.050 50 K CA 0.653 56.952 56.287 0.020 0.000 0.942 50 K CB -0.198 32.305 32.500 0.006 0.000 0.724 50 K HN 0.152 nan 8.250 nan 0.000 0.446 51 E N 0.383 120.615 120.200 0.053 0.000 2.028 51 E HA -0.033 4.230 4.350 -0.146 0.000 0.191 51 E C -0.267 176.403 176.600 0.117 0.000 0.988 51 E CA 1.305 57.764 56.400 0.098 0.000 0.799 51 E CB 0.328 30.125 29.700 0.161 0.000 0.755 51 E HN 0.003 nan 8.360 nan 0.000 0.447 52 R N 0.022 120.618 120.500 0.160 0.000 2.510 52 R HA 0.353 4.605 4.340 -0.146 0.000 0.294 52 R C -1.146 175.224 176.300 0.117 0.000 1.056 52 R CA -0.403 55.767 56.100 0.117 0.000 0.918 52 R CB 2.109 32.461 30.300 0.086 0.000 1.187 52 R HN -0.006 nan 8.270 nan 0.000 0.437 53 S N 3.081 118.828 115.700 0.078 0.000 2.552 53 S HA -0.010 4.372 4.470 -0.146 0.000 0.289 53 S C 0.446 175.107 174.600 0.102 0.000 1.304 53 S CA -0.236 58.010 58.200 0.077 0.000 1.063 53 S CB 0.164 63.397 63.200 0.055 0.000 0.848 53 S HN 0.756 nan 8.310 nan 0.000 0.499 54 N N 0.307 119.079 118.700 0.120 0.000 2.725 54 N HA -0.158 4.494 4.740 -0.146 0.000 0.251 54 N C 0.493 176.169 175.510 0.278 0.000 1.031 54 N CA 1.203 54.356 53.050 0.172 0.000 0.720 54 N CB -2.004 36.566 38.487 0.138 0.000 0.930 54 N HN 0.946 nan 8.380 nan 0.000 0.543 55 T N -4.693 110.018 114.554 0.261 0.000 3.043 55 T HA 0.570 4.833 4.350 -0.146 0.000 0.272 55 T C 0.325 175.191 174.700 0.276 0.000 0.990 55 T CA 0.369 62.596 62.100 0.211 0.000 0.897 55 T CB 0.840 69.825 68.868 0.196 0.000 1.111 55 T HN 0.539 nan 8.240 nan 0.000 0.529 56 A N 1.490 124.518 122.820 0.348 0.000 2.402 56 A HA 0.762 4.994 4.320 -0.146 0.000 0.291 56 A C -0.434 177.313 177.584 0.271 0.000 1.051 56 A CA -0.721 51.496 52.037 0.300 0.000 0.716 56 A CB 1.534 20.588 19.000 0.090 0.000 1.223 56 A HN 0.921 nan 8.150 nan 0.000 0.425 57 V N 0.738 120.824 119.914 0.288 0.000 2.919 57 V HA 0.933 4.965 4.120 -0.146 0.000 0.316 57 V C -0.139 176.036 176.094 0.135 0.000 1.077 57 V CA -0.690 61.685 62.300 0.125 0.000 0.977 57 V CB 1.345 33.155 31.823 -0.022 0.000 1.039 57 V HN 0.766 nan 8.190 nan 0.000 0.441 61 A N 2.340 125.067 122.820 -0.155 0.000 2.566 61 A HA 0.627 4.860 4.320 -0.146 0.000 0.297 61 A C -1.696 175.973 177.584 0.141 0.000 1.059 61 A CA -0.629 51.462 52.037 0.089 0.000 0.691 61 A CB 1.801 20.899 19.000 0.164 0.000 1.282 61 A HN 0.730 nan 8.150 nan 0.000 0.401 62 D N 1.425 121.848 120.400 0.039 0.000 2.348 62 D HA 0.373 4.925 4.640 -0.146 0.000 0.253 62 D C 0.390 176.620 176.300 -0.118 0.000 1.161 62 D CA 0.123 53.989 54.000 -0.223 0.000 0.876 62 D CB 0.820 41.557 40.800 -0.105 0.000 1.160 62 D HN 0.402 nan 8.370 nan 0.000 0.459 63 L N 2.655 123.784 121.223 -0.156 0.000 2.769 63 L HA 0.132 4.384 4.340 -0.146 0.000 0.240 63 L C 0.792 177.629 176.870 -0.055 0.000 1.163 63 L CA -0.183 54.612 54.840 -0.075 0.000 0.962 63 L CB 0.221 42.241 42.059 -0.065 0.000 1.258 63 L HN 0.258 nan 8.230 nan 0.000 0.513 64 T N 0.813 115.323 114.554 -0.073 0.000 2.946 64 T HA -0.067 4.195 4.350 -0.146 0.000 0.311 64 T C 0.446 175.144 174.700 -0.005 0.000 1.063 64 T CA 0.118 62.205 62.100 -0.022 0.000 1.139 64 T CB 0.323 69.184 68.868 -0.013 0.000 0.994 64 T HN 0.108 nan 8.240 nan 0.000 0.547 65 N N 1.805 120.511 118.700 0.011 0.000 2.492 65 N HA 0.285 4.938 4.740 -0.146 0.000 0.262 65 N C -0.289 175.230 175.510 0.016 0.000 1.202 65 N CA 0.223 53.282 53.050 0.016 0.000 0.926 65 N CB 0.336 38.833 38.487 0.017 0.000 1.078 65 N HN 0.804 nan 8.380 nan 0.000 0.454 66 S N 1.815 117.525 115.700 0.017 0.000 2.661 66 S HA 0.321 4.703 4.470 -0.146 0.000 0.268 66 S C 0.221 174.832 174.600 0.018 0.000 1.162 66 S CA -0.878 57.332 58.200 0.017 0.000 0.817 66 S CB 0.501 63.710 63.200 0.016 0.000 1.141 66 S HN 0.398 nan 8.310 nan 0.000 0.477 67 N N 0.439 119.149 118.700 0.017 0.000 2.443 67 N HA -0.044 4.609 4.740 -0.146 0.000 0.184 67 N C 1.633 177.152 175.510 0.016 0.000 1.037 67 N CA 1.430 54.490 53.050 0.017 0.000 0.896 67 N CB -0.408 38.087 38.487 0.014 0.000 0.959 67 N HN 0.780 nan 8.380 nan 0.000 0.442 68 V N -2.471 117.451 119.914 0.014 0.000 3.650 68 V HA 0.197 4.229 4.120 -0.146 0.000 0.271 68 V C 1.846 177.946 176.094 0.011 0.000 1.281 68 V CA 0.179 62.486 62.300 0.012 0.000 1.120 68 V CB -0.361 31.468 31.823 0.011 0.000 0.856 68 V HN 0.127 nan 8.190 nan 0.000 0.443 69 L N 0.907 122.138 121.223 0.013 0.000 2.013 69 L HA -0.075 4.178 4.340 -0.146 0.000 0.212 69 L C 0.142 177.018 176.870 0.010 0.000 1.073 69 L CA 2.788 57.635 54.840 0.011 0.000 0.753 69 L CB -1.396 40.674 42.059 0.019 0.000 0.890 69 L HN 0.361 nan 8.230 nan 0.000 0.432 70 P HA -0.162 nan 4.420 nan 0.000 0.215 70 P C 1.538 178.834 177.300 -0.007 0.000 1.153 70 P CA 1.933 65.037 63.100 0.006 0.000 0.853 70 P CB -0.108 31.600 31.700 0.014 0.000 0.788 71 A N -0.526 122.293 122.820 -0.002 0.000 1.883 71 A HA -0.221 4.012 4.320 -0.146 0.000 0.217 71 A C 2.388 179.971 177.584 -0.003 0.000 1.186 71 A CA 2.442 54.476 52.037 -0.004 0.000 0.624 71 A CB -1.651 17.349 19.000 -0.001 0.000 0.822 71 A HN 0.141 nan 8.150 nan 0.000 0.444 72 S N -1.018 114.682 115.700 0.000 0.000 2.370 72 S HA -0.212 4.171 4.470 -0.146 0.000 0.226 72 S C 1.943 176.540 174.600 -0.004 0.000 1.033 72 S CA 1.500 59.702 58.200 0.002 0.000 1.011 72 S CB -0.709 62.493 63.200 0.003 0.000 0.852 72 S HN 0.721 nan 8.310 nan 0.000 0.457 73 C N 1.185 120.476 119.300 -0.015 0.000 2.440 73 C HA 0.004 4.377 4.460 -0.146 0.000 0.278 73 C C 2.701 177.686 174.990 -0.008 0.000 1.295 73 C CA 0.486 59.489 59.018 -0.024 0.000 1.738 73 C CB -1.117 26.603 27.740 -0.034 0.000 1.987 73 C HN 0.689 nan 8.230 nan 0.000 0.492 74 E N 0.980 121.173 120.200 -0.012 0.000 2.110 74 E HA -0.255 4.008 4.350 -0.146 0.000 0.193 74 E C 2.014 178.619 176.600 0.008 0.000 0.988 74 E CA 1.367 57.761 56.400 -0.011 0.000 0.804 74 E CB -0.060 29.625 29.700 -0.026 0.000 0.745 74 E HN 0.517 nan 8.360 nan 0.000 0.458 75 E N 0.716 120.922 120.200 0.010 0.000 2.072 75 E HA -0.127 4.135 4.350 -0.146 0.000 0.191 75 E C 1.909 178.536 176.600 0.044 0.000 0.985 75 E CA 1.067 57.480 56.400 0.022 0.000 0.801 75 E CB -0.257 29.453 29.700 0.015 0.000 0.750 75 E HN 0.377 nan 8.360 nan 0.000 0.452 76 I N 0.457 121.053 120.570 0.043 0.000 2.151 76 I HA -0.304 3.779 4.170 -0.146 0.000 0.243 76 I C 1.945 178.120 176.117 0.097 0.000 1.080 76 I CA 0.818 62.154 61.300 0.061 0.000 1.339 76 I CB -0.331 37.679 38.000 0.017 0.000 1.039 76 I HN 0.196 nan 8.210 nan 0.000 0.409 77 I N 0.582 121.219 120.570 0.112 0.000 2.252 77 I HA -0.245 3.838 4.170 -0.146 0.000 0.245 77 I C 2.217 178.496 176.117 0.271 0.000 1.102 77 I CA 1.503 62.922 61.300 0.198 0.000 1.385 77 I CB -1.695 36.425 38.000 0.201 0.000 1.064 77 I HN 0.306 nan 8.210 nan 0.000 0.414 78 N N 1.169 119.969 118.700 0.166 0.000 2.137 78 N HA -0.173 4.480 4.740 -0.146 0.000 0.190 78 N C 2.086 177.686 175.510 0.150 0.000 1.017 78 N CA 1.785 54.922 53.050 0.145 0.000 0.859 78 N CB -0.358 38.154 38.487 0.042 0.000 1.002 78 N HN 0.485 nan 8.380 nan 0.000 0.428 79 S N -0.600 115.160 115.700 0.101 0.000 2.399 79 S HA -0.129 4.253 4.470 -0.146 0.000 0.231 79 S C 2.461 177.072 174.600 0.018 0.000 1.022 79 S CA 0.994 59.221 58.200 0.046 0.000 0.983 79 S CB -0.928 62.295 63.200 0.038 0.000 0.803 79 S HN 0.467 nan 8.310 nan 0.000 0.480 80 C N 0.631 119.983 119.300 0.088 0.000 2.432 80 C HA 0.100 4.473 4.460 -0.146 0.000 0.277 80 C C 2.310 177.298 174.990 -0.005 0.000 1.249 80 C CA 0.711 59.768 59.018 0.065 0.000 1.725 80 C CB -1.856 25.933 27.740 0.082 0.000 2.028 80 C HN 0.633 nan 8.230 nan 0.000 0.477 81 F N 0.829 120.800 119.950 0.035 0.000 2.171 81 F HA -0.039 4.402 4.527 -0.144 0.000 0.300 81 F C 2.726 178.513 175.800 -0.022 0.000 1.090 81 F CA 1.579 59.589 58.000 0.017 0.000 1.293 81 F CB -0.492 38.503 39.000 -0.008 0.000 1.013 81 F HN 0.153 nan 8.300 nan 0.000 0.486 82 R N -0.181 120.390 120.500 0.117 0.000 2.075 82 R HA -0.103 4.150 4.340 -0.146 0.000 0.232 82 R C 2.376 178.621 176.300 -0.092 0.000 1.126 82 R CA 1.227 57.336 56.100 0.014 0.000 0.963 82 R CB -0.617 29.677 30.300 -0.009 0.000 0.858 82 R HN 0.290 nan 8.270 nan 0.000 0.435 83 A N -0.491 122.168 122.820 -0.268 0.000 1.930 83 A HA -0.020 4.213 4.320 -0.146 0.000 0.215 83 A C 1.442 178.739 177.584 -0.478 0.000 1.176 83 A CA 0.972 52.651 52.037 -0.597 0.000 0.632 83 A CB -0.022 18.235 19.000 -1.238 0.000 0.819 83 A HN 0.315 nan 8.150 nan 0.000 0.445 84 F N -2.699 117.258 119.950 0.011 0.000 2.817 84 F HA 0.368 4.809 4.527 -0.144 0.000 0.333 84 F C 1.706 177.486 175.800 -0.032 0.000 1.085 84 F CA 0.295 58.285 58.000 -0.017 0.000 1.170 84 F CB 0.935 39.912 39.000 -0.038 0.000 1.066 84 F HN 0.362 nan 8.300 nan 0.000 0.564 85 G N 2.075 110.954 108.800 0.132 0.000 2.179 85 G HA2 -0.283 3.589 3.960 -0.146 0.000 0.260 85 G HA3 -0.283 3.589 3.960 -0.146 0.000 0.260 85 G C 0.160 175.108 174.900 0.079 0.000 0.977 85 G CA 0.362 45.539 45.100 0.130 0.000 0.641 85 G HN 0.483 nan 8.290 nan 0.000 0.533 86 R N -2.157 118.238 120.500 -0.176 0.000 2.716 86 R HA 0.689 4.942 4.340 -0.146 0.000 0.271 86 R C -1.462 174.322 176.300 -0.861 0.000 1.028 86 R CA -0.447 55.359 56.100 -0.490 0.000 0.883 86 R CB 1.034 31.236 30.300 -0.163 0.000 1.250 86 R HN 0.666 nan 8.270 nan 0.000 0.465 87 C N 1.685 120.430 119.300 -0.924 0.000 2.660 87 C HA 0.381 4.754 4.460 -0.146 0.000 0.336 87 C C -0.307 174.622 174.990 -0.102 0.000 1.058 87 C CA -0.342 58.397 59.018 -0.464 0.000 1.368 87 C CB 0.254 27.673 27.740 -0.535 0.000 1.884 87 C HN 1.018 nan 8.230 nan 0.000 0.454 88 D N 2.127 122.591 120.400 0.106 0.000 2.301 88 D HA 0.193 4.745 4.640 -0.146 0.000 0.206 88 D C 0.125 176.668 176.300 0.405 0.000 0.979 88 D CA 0.759 54.903 54.000 0.240 0.000 0.874 88 D CB 0.505 41.424 40.800 0.198 0.000 0.968 88 D HN 0.378 nan 8.370 nan 0.000 0.510 89 V N 1.129 121.229 119.914 0.309 0.000 2.760 89 V HA 0.431 4.463 4.120 -0.146 0.000 0.309 89 V C -1.450 174.624 176.094 -0.033 0.000 1.077 89 V CA -1.038 61.294 62.300 0.053 0.000 0.910 89 V CB 2.626 34.387 31.823 -0.103 0.000 1.008 89 V HN -0.040 nan 8.190 nan 0.000 0.424 90 L N 5.771 126.801 121.223 -0.322 0.000 2.356 90 L HA 0.815 5.068 4.340 -0.146 0.000 0.277 90 L C -0.975 175.757 176.870 -0.230 0.000 0.996 90 L CA -0.141 54.538 54.840 -0.269 0.000 0.822 90 L CB 1.994 43.788 42.059 -0.442 0.000 1.256 90 L HN 0.411 nan 8.230 nan 0.000 0.413 91 V N 5.025 124.855 119.914 -0.140 0.000 2.378 91 V HA 0.456 4.489 4.120 -0.146 0.000 0.288 91 V C -0.256 175.786 176.094 -0.087 0.000 1.016 91 V CA -0.687 61.543 62.300 -0.117 0.000 0.840 91 V CB 1.295 33.060 31.823 -0.096 0.000 0.994 91 V HN 0.736 nan 8.190 nan 0.000 0.431 92 N N 4.009 122.654 118.700 -0.090 0.000 2.555 92 N HA 0.121 4.773 4.740 -0.146 0.000 0.244 92 N C 0.660 176.145 175.510 -0.041 0.000 1.114 92 N CA 0.123 53.132 53.050 -0.067 0.000 0.963 92 N CB 0.911 39.357 38.487 -0.069 0.000 1.276 92 N HN 0.780 nan 8.380 nan 0.000 0.510 93 N N 1.350 120.039 118.700 -0.019 0.000 2.516 93 N HA 0.071 4.724 4.740 -0.146 0.000 0.197 93 N C 0.192 175.719 175.510 0.029 0.000 1.064 93 N CA -0.157 52.893 53.050 0.001 0.000 0.866 93 N CB 0.283 38.775 38.487 0.008 0.000 1.255 93 N HN 0.387 nan 8.380 nan 0.000 0.447 94 A N 0.302 123.154 122.820 0.053 0.000 2.540 94 A HA 0.402 4.634 4.320 -0.146 0.000 0.239 94 A C -0.010 177.620 177.584 0.078 0.000 1.061 94 A CA 0.461 52.554 52.037 0.093 0.000 0.758 94 A CB -0.125 18.958 19.000 0.138 0.000 0.991 94 A HN 0.305 nan 8.150 nan 0.000 0.502 95 S N 1.288 117.051 115.700 0.105 0.000 2.605 95 S HA 0.556 4.938 4.470 -0.146 0.000 0.279 95 S C -0.462 174.244 174.600 0.176 0.000 1.166 95 S CA 0.017 58.295 58.200 0.130 0.000 0.975 95 S CB 0.556 63.834 63.200 0.131 0.000 1.111 95 S HN 2.044 nan 8.310 nan 0.000 0.465 96 A N 3.714 126.642 122.820 0.181 0.000 2.425 96 A HA 0.742 4.975 4.320 -0.146 0.000 0.249 96 A C -0.579 177.139 177.584 0.223 0.000 1.084 96 A CA -0.191 51.967 52.037 0.201 0.000 0.781 96 A CB -0.036 19.053 19.000 0.148 0.000 1.019 96 A HN 1.458 nan 8.150 nan 0.000 0.490 97 F N 3.597 123.536 119.950 -0.018 0.000 2.991 97 F HA 0.545 4.987 4.527 -0.141 0.000 0.355 97 F C -1.462 174.378 175.800 0.067 0.000 1.262 97 F CA -0.524 57.409 58.000 -0.113 0.000 1.127 97 F CB 0.964 39.861 39.000 -0.173 0.000 1.447 97 F HN 0.761 nan 8.300 nan 0.000 0.584 98 Y N 3.854 123.952 120.300 -0.337 0.000 2.662 98 Y HA 0.705 5.169 4.550 -0.145 0.000 0.334 98 Y C -3.205 172.225 175.900 -0.785 0.000 1.185 98 Y CA -2.967 54.859 58.100 -0.456 0.000 1.074 98 Y CB 0.409 38.734 38.460 -0.224 0.000 1.330 98 Y HN 0.217 nan 8.280 nan 0.000 0.458 99 P HA 0.219 nan 4.420 nan 0.000 0.272 99 P C -0.420 176.663 177.300 -0.361 0.000 1.223 99 P CA -0.074 62.361 63.100 -1.110 0.000 0.784 99 P CB 1.170 32.328 31.700 -0.904 0.000 0.923 100 T N -1.322 113.060 114.554 -0.287 0.000 3.209 100 T HA 0.428 4.690 4.350 -0.146 0.000 0.366 100 T C -2.821 171.829 174.700 -0.084 0.000 1.293 100 T CA -2.245 59.795 62.100 -0.100 0.000 1.417 100 T CB 0.042 68.887 68.868 -0.038 0.000 1.013 100 T HN 0.095 nan 8.240 nan 0.000 0.572 101 P HA 0.238 nan 4.420 nan 0.000 0.268 101 P C 0.998 178.284 177.300 -0.022 0.000 1.204 101 P CA -0.515 62.556 63.100 -0.048 0.000 0.768 101 P CB 0.798 32.471 31.700 -0.044 0.000 0.842 102 L N 1.876 123.094 121.223 -0.008 0.000 2.141 102 L HA -0.033 4.220 4.340 -0.146 0.000 0.209 102 L C 0.678 177.546 176.870 -0.003 0.000 1.094 102 L CA 1.035 55.873 54.840 -0.002 0.000 0.763 102 L CB -0.137 41.926 42.059 0.006 0.000 0.908 102 L HN 0.172 nan 8.230 nan 0.000 0.437 103 V N 0.396 120.308 119.914 -0.003 0.000 2.417 103 V HA 0.297 4.329 4.120 -0.146 0.000 0.291 103 V C -0.153 175.937 176.094 -0.006 0.000 1.024 103 V CA -0.824 61.474 62.300 -0.002 0.000 0.861 103 V CB 1.512 33.336 31.823 0.001 0.000 0.985 103 V HN 0.086 nan 8.190 nan 0.000 0.436 114 K N 1.689 122.051 120.400 -0.063 0.000 2.298 114 K HA 0.466 4.699 4.320 -0.146 0.000 0.280 114 K C 0.618 177.209 176.600 -0.015 0.000 1.032 114 K CA 0.166 56.430 56.287 -0.038 0.000 0.958 114 K CB 1.024 33.492 32.500 -0.054 0.000 0.978 114 K HN 0.681 nan 8.250 nan 0.000 0.472 115 T N -1.129 113.424 114.554 -0.000 0.000 2.855 115 T HA -0.037 4.226 4.350 -0.146 0.000 0.314 115 T C 1.301 176.013 174.700 0.021 0.000 1.077 115 T CA -0.755 61.349 62.100 0.007 0.000 1.095 115 T CB 1.091 69.965 68.868 0.009 0.000 0.987 115 T HN 0.317 nan 8.240 nan 0.000 0.546 116 V N 1.152 121.078 119.914 0.020 0.000 2.469 116 V HA -0.123 3.909 4.120 -0.146 0.000 0.251 116 V C 2.549 178.664 176.094 0.034 0.000 1.064 116 V CA 1.932 64.249 62.300 0.029 0.000 1.066 116 V CB -0.802 31.032 31.823 0.017 0.000 0.667 116 V HN 0.904 nan 8.190 nan 0.000 0.461 117 E N -0.376 119.840 120.200 0.026 0.000 2.208 117 E HA -0.127 4.135 4.350 -0.146 0.000 0.193 117 E C 2.226 178.848 176.600 0.036 0.000 0.988 117 E CA 1.564 57.979 56.400 0.025 0.000 0.828 117 E CB -0.385 29.325 29.700 0.017 0.000 0.763 117 E HN 0.634 nan 8.360 nan 0.000 0.478 118 T N 1.500 116.080 114.554 0.043 0.000 2.777 118 T HA -0.132 4.131 4.350 -0.146 0.000 0.266 118 T C 1.895 176.654 174.700 0.099 0.000 1.040 118 T CA 1.100 63.235 62.100 0.059 0.000 1.141 118 T CB -0.039 68.858 68.868 0.048 0.000 0.868 118 T HN 0.232 nan 8.240 nan 0.000 0.444 119 Q N 0.338 120.210 119.800 0.120 0.000 2.079 119 Q HA -0.053 4.200 4.340 -0.146 0.000 0.200 119 Q C 2.556 178.617 176.000 0.102 0.000 0.974 119 Q CA 1.049 56.969 55.803 0.195 0.000 0.840 119 Q CB -0.464 28.405 28.738 0.217 0.000 0.898 119 Q HN 0.314 nan 8.270 nan 0.000 0.430 120 V N 1.366 121.317 119.914 0.060 0.000 2.231 120 V HA -0.349 3.683 4.120 -0.146 0.000 0.248 120 V C 2.335 178.447 176.094 0.031 0.000 1.054 120 V CA 2.098 64.416 62.300 0.031 0.000 1.015 120 V CB -1.086 30.749 31.823 0.019 0.000 0.638 120 V HN 0.460 nan 8.190 nan 0.000 0.444 121 A N -0.898 121.946 122.820 0.040 0.000 1.933 121 A HA -0.250 3.982 4.320 -0.146 0.000 0.218 121 A C 2.175 179.785 177.584 0.043 0.000 1.175 121 A CA 2.036 54.094 52.037 0.035 0.000 0.628 121 A CB -0.441 18.580 19.000 0.034 0.000 0.814 121 A HN 0.670 nan 8.150 nan 0.000 0.444 122 E N -0.378 119.866 120.200 0.074 0.000 2.028 122 E HA -0.059 4.204 4.350 -0.146 0.000 0.190 122 E C 2.034 178.669 176.600 0.059 0.000 0.984 122 E CA 1.034 57.489 56.400 0.093 0.000 0.800 122 E CB -0.231 29.587 29.700 0.196 0.000 0.758 122 E HN 0.598 nan 8.360 nan 0.000 0.448 123 L N 0.529 121.763 121.223 0.020 0.000 2.027 123 L HA -0.127 4.125 4.340 -0.146 0.000 0.206 123 L C 2.660 179.534 176.870 0.007 0.000 1.074 123 L CA 0.764 55.591 54.840 -0.021 0.000 0.745 123 L CB -0.273 41.726 42.059 -0.100 0.000 0.898 123 L HN 0.201 nan 8.230 nan 0.000 0.433 124 I N -0.677 119.893 120.570 0.000 0.000 2.716 124 I HA 0.029 4.112 4.170 -0.146 0.000 0.259 124 I C 2.179 178.296 176.117 -0.001 0.000 1.172 124 I CA 1.178 62.473 61.300 -0.010 0.000 1.478 124 I CB -0.241 37.748 38.000 -0.019 0.000 1.104 124 I HN 0.043 nan 8.210 nan 0.000 0.439 125 G N 0.630 109.436 108.800 0.011 0.000 2.453 125 G HA2 -0.296 3.576 3.960 -0.146 0.000 0.215 125 G HA3 -0.296 3.576 3.960 -0.146 0.000 0.215 125 G C 1.650 176.558 174.900 0.015 0.000 1.201 125 G CA 1.614 46.723 45.100 0.015 0.000 0.784 125 G HN 0.498 nan 8.290 nan 0.000 0.545 126 T N -0.939 113.627 114.554 0.020 0.000 2.777 126 T HA -0.065 4.198 4.350 -0.146 0.000 0.266 126 T C 2.011 176.725 174.700 0.023 0.000 1.040 126 T CA 1.354 63.469 62.100 0.024 0.000 1.141 126 T CB -0.254 68.645 68.868 0.052 0.000 0.868 126 T HN 0.212 nan 8.240 nan 0.000 0.444 127 N N 1.195 119.909 118.700 0.022 0.000 2.446 127 N HA 0.295 4.948 4.740 -0.146 0.000 0.179 127 N C 1.528 177.028 175.510 -0.017 0.000 1.054 127 N CA 1.011 54.060 53.050 -0.000 0.000 0.905 127 N CB 0.319 38.790 38.487 -0.027 0.000 0.973 127 N HN 0.663 nan 8.380 nan 0.000 0.448 128 A N -0.251 122.567 122.820 -0.003 0.000 1.704 128 A HA 0.288 4.521 4.320 -0.146 0.000 0.211 128 A C 1.776 179.389 177.584 0.048 0.000 1.792 128 A CA -0.214 51.825 52.037 0.004 0.000 1.264 128 A CB -0.052 18.932 19.000 -0.027 0.000 1.235 128 A HN 0.004 nan 8.150 nan 0.000 0.440 129 I N 0.725 121.321 120.570 0.042 0.000 2.277 129 I HA -0.093 3.989 4.170 -0.146 0.000 0.243 129 I C 2.873 179.080 176.117 0.151 0.000 1.094 129 I CA 1.137 62.496 61.300 0.099 0.000 1.393 129 I CB -0.278 37.752 38.000 0.050 0.000 1.078 129 I HN 0.327 nan 8.210 nan 0.000 0.417 130 A N 1.599 124.459 122.820 0.067 0.000 1.865 130 A HA -0.112 4.120 4.320 -0.146 0.000 0.217 130 A C 0.094 177.691 177.584 0.022 0.000 1.191 130 A CA 1.775 53.828 52.037 0.027 0.000 0.623 130 A CB -1.990 16.997 19.000 -0.023 0.000 0.826 130 A HN 0.242 nan 8.150 nan 0.000 0.444 131 P HA -0.199 nan 4.420 nan 0.000 0.216 131 P C 1.455 178.785 177.300 0.051 0.000 1.150 131 P CA 1.359 64.467 63.100 0.013 0.000 0.843 131 P CB -0.163 31.544 31.700 0.012 0.000 0.787 132 F N -0.093 119.835 119.950 -0.036 0.000 2.113 132 F HA -0.129 4.309 4.527 -0.148 0.000 0.297 132 F C 1.895 177.686 175.800 -0.016 0.000 1.103 132 F CA 1.469 59.454 58.000 -0.025 0.000 1.248 132 F CB -0.927 38.061 39.000 -0.020 0.000 0.999 132 F HN -0.250 nan 8.300 nan 0.000 0.475 133 L N -0.183 120.952 121.223 -0.145 0.000 2.072 133 L HA -0.165 4.087 4.340 -0.146 0.000 0.205 133 L C 2.471 179.234 176.870 -0.178 0.000 1.079 133 L CA 0.923 55.615 54.840 -0.247 0.000 0.752 133 L CB -0.692 41.348 42.059 -0.032 0.000 0.906 133 L HN 0.210 nan 8.230 nan 0.000 0.436 134 L N -0.818 120.348 121.223 -0.094 0.000 2.083 134 L HA -0.206 4.046 4.340 -0.146 0.000 0.209 134 L C 2.588 179.441 176.870 -0.029 0.000 1.083 134 L CA 1.392 56.202 54.840 -0.050 0.000 0.752 134 L CB -0.757 41.271 42.059 -0.051 0.000 0.899 134 L HN 0.256 nan 8.230 nan 0.000 0.433 135 T N -0.520 113.980 114.554 -0.090 0.000 2.708 135 T HA -0.194 4.068 4.350 -0.146 0.000 0.266 135 T C 1.945 176.602 174.700 -0.073 0.000 1.037 135 T CA 1.375 63.432 62.100 -0.071 0.000 1.146 135 T CB -0.155 68.655 68.868 -0.097 0.000 0.865 135 T HN 0.215 nan 8.240 nan 0.000 0.435 136 M N 1.076 120.533 119.600 -0.238 0.000 2.065 136 M HA -0.133 4.260 4.480 -0.146 0.000 0.259 136 M C 2.681 178.905 176.300 -0.127 0.000 1.069 136 M CA 1.548 56.701 55.300 -0.245 0.000 1.110 136 M CB -0.545 31.816 32.600 -0.399 0.000 1.328 136 M HN 0.175 nan 8.290 nan 0.000 0.405 137 S N 0.255 115.903 115.700 -0.087 0.000 2.368 137 S HA -0.127 4.255 4.470 -0.146 0.000 0.224 137 S C 1.594 176.207 174.600 0.022 0.000 1.029 137 S CA 1.139 59.314 58.200 -0.041 0.000 0.988 137 S CB -0.552 62.636 63.200 -0.020 0.000 0.838 137 S HN 0.386 nan 8.310 nan 0.000 0.462 138 F N 2.738 122.659 119.950 -0.047 0.000 2.043 138 F HA -0.279 4.164 4.527 -0.141 0.000 0.297 138 F C 2.428 178.211 175.800 -0.027 0.000 1.118 138 F CA 1.526 59.528 58.000 0.004 0.000 1.202 138 F CB -0.815 38.177 39.000 -0.014 0.000 0.965 138 F HN 0.185 nan 8.300 nan 0.000 0.482 139 A N -0.476 122.392 122.820 0.080 0.000 1.883 139 A HA -0.287 3.945 4.320 -0.146 0.000 0.217 139 A C 2.068 179.510 177.584 -0.237 0.000 1.186 139 A CA 1.864 53.831 52.037 -0.116 0.000 0.624 139 A CB -1.151 17.761 19.000 -0.146 0.000 0.822 139 A HN 0.554 nan 8.150 nan 0.000 0.444 140 Q N -0.518 119.168 119.800 -0.190 0.000 2.112 140 Q HA -0.173 4.079 4.340 -0.146 0.000 0.206 140 Q C 2.195 178.071 176.000 -0.207 0.000 0.987 140 Q CA 1.784 57.474 55.803 -0.188 0.000 0.858 140 Q CB -0.228 28.421 28.738 -0.149 0.000 0.905 140 Q HN 0.472 nan 8.270 nan 0.000 0.420 141 R N -0.357 120.002 120.500 -0.235 0.000 2.148 141 R HA -0.064 4.188 4.340 -0.146 0.000 0.227 141 R C 1.974 178.108 176.300 -0.277 0.000 1.103 141 R CA 0.956 56.847 56.100 -0.347 0.000 0.983 141 R CB -0.082 29.948 30.300 -0.449 0.000 0.874 141 R HN 0.451 nan 8.270 nan 0.000 0.451 142 Q N 0.347 120.019 119.800 -0.214 0.000 1.946 142 Q HA 0.007 4.259 4.340 -0.146 0.000 0.199 142 Q C 0.333 176.275 176.000 -0.096 0.000 0.979 142 Q CA 1.297 57.018 55.803 -0.135 0.000 0.834 142 Q CB 0.048 28.680 28.738 -0.175 0.000 0.899 142 Q HN -0.033 nan 8.270 nan 0.000 0.431 143 K N -0.828 119.502 120.400 -0.116 0.000 2.400 143 K HA 0.753 4.986 4.320 -0.146 0.000 0.246 143 K C -0.138 176.419 176.600 -0.071 0.000 0.995 143 K CA -0.464 55.798 56.287 -0.042 0.000 0.840 143 K CB 1.986 34.548 32.500 0.104 0.000 1.293 143 K HN 0.281 nan 8.250 nan 0.000 0.445 152 S N 1.402 117.114 115.700 0.021 0.000 2.601 152 S HA 0.664 5.046 4.470 -0.146 0.000 0.271 152 S C -0.389 174.235 174.600 0.041 0.000 1.305 152 S CA -0.261 57.957 58.200 0.030 0.000 1.022 152 S CB 0.575 63.800 63.200 0.041 0.000 0.940 152 S HN 0.855 nan 8.310 nan 0.000 0.525 153 N N 1.935 120.667 118.700 0.053 0.000 2.790 153 N HA 0.294 4.946 4.740 -0.146 0.000 0.256 153 N C -1.413 174.159 175.510 0.104 0.000 1.409 153 N CA -0.371 52.717 53.050 0.064 0.000 0.799 153 N CB -0.078 38.438 38.487 0.048 0.000 1.170 153 N HN 0.710 nan 8.380 nan 0.000 0.507 154 L N 1.413 122.713 121.223 0.128 0.000 2.305 154 L HA 0.564 4.816 4.340 -0.146 0.000 0.281 154 L C 0.397 177.364 176.870 0.162 0.000 1.085 154 L CA -0.415 54.558 54.840 0.221 0.000 0.813 154 L CB 1.010 43.232 42.059 0.272 0.000 1.157 154 L HN 0.536 nan 8.230 nan 0.000 0.436 155 S N 3.451 119.213 115.700 0.103 0.000 2.588 155 S HA 0.731 5.113 4.470 -0.146 0.000 0.269 155 S C -1.070 173.368 174.600 -0.271 0.000 1.157 155 S CA -0.886 57.278 58.200 -0.061 0.000 0.824 155 S CB 1.679 64.843 63.200 -0.061 0.000 1.126 155 S HN 0.409 nan 8.310 nan 0.000 0.464 156 I N 1.644 122.042 120.570 -0.286 0.000 2.465 156 I HA 0.565 4.647 4.170 -0.146 0.000 0.291 156 I C -1.109 174.885 176.117 -0.204 0.000 1.014 156 I CA -1.078 60.013 61.300 -0.348 0.000 1.093 156 I CB 2.178 39.946 38.000 -0.387 0.000 1.267 156 I HN 0.517 nan 8.210 nan 0.000 0.431 157 V N 5.402 125.206 119.914 -0.182 0.000 2.448 157 V HA 0.410 4.442 4.120 -0.146 0.000 0.295 157 V C -0.359 175.671 176.094 -0.107 0.000 1.025 157 V CA -0.786 61.440 62.300 -0.125 0.000 0.859 157 V CB 1.603 33.362 31.823 -0.108 0.000 0.988 157 V HN 0.617 nan 8.190 nan 0.000 0.431 158 N N 4.037 122.687 118.700 -0.084 0.000 2.419 158 N HA 0.499 5.151 4.740 -0.146 0.000 0.277 158 N C -0.706 174.769 175.510 -0.057 0.000 1.006 158 N CA -0.418 52.591 53.050 -0.069 0.000 0.923 158 N CB 2.219 40.669 38.487 -0.061 0.000 1.140 158 N HN 0.531 nan 8.380 nan 0.000 0.488 159 L N 2.480 123.672 121.223 -0.051 0.000 2.342 159 L HA 0.217 4.470 4.340 -0.146 0.000 0.285 159 L C 0.400 177.241 176.870 -0.048 0.000 1.095 159 L CA -0.109 54.704 54.840 -0.045 0.000 0.843 159 L CB 0.028 42.065 42.059 -0.038 0.000 1.201 159 L HN 0.522 nan 8.230 nan 0.000 0.445 160 C N 1.583 120.850 119.300 -0.056 0.000 2.269 160 C HA 0.535 4.907 4.460 -0.146 0.000 0.358 160 C C 0.061 175.011 174.990 -0.067 0.000 2.879 160 C CA -0.471 58.503 59.018 -0.073 0.000 1.858 160 C CB 1.128 28.820 27.740 -0.080 0.000 2.419 160 C HN 0.716 nan 8.230 nan 0.000 0.366 161 D N -1.236 119.114 120.400 -0.082 0.000 2.890 161 D HA 0.433 4.985 4.640 -0.146 0.000 0.233 161 D C 0.115 176.376 176.300 -0.066 0.000 1.306 161 D CA -0.212 53.752 54.000 -0.060 0.000 0.929 161 D CB 1.710 42.492 40.800 -0.030 0.000 1.512 161 D HN 0.533 nan 8.370 nan 0.000 0.568 162 A N 3.703 126.495 122.820 -0.047 0.000 2.119 162 A HA -0.051 4.181 4.320 -0.146 0.000 0.217 162 A C 1.443 179.017 177.584 -0.016 0.000 1.153 162 A CA 0.814 52.831 52.037 -0.033 0.000 0.692 162 A CB -0.159 18.827 19.000 -0.022 0.000 0.799 162 A HN 0.537 nan 8.150 nan 0.000 0.458 163 M N -0.435 119.162 119.600 -0.006 0.000 2.493 163 M HA 0.161 4.553 4.480 -0.146 0.000 0.244 163 M C 1.495 177.813 176.300 0.030 0.000 1.182 163 M CA -0.019 55.298 55.300 0.029 0.000 0.981 163 M CB -0.710 31.921 32.600 0.052 0.000 1.551 163 M HN 0.195 nan 8.290 nan 0.000 0.476 164 V N 1.287 121.180 119.914 -0.035 0.000 2.594 164 V HA -0.205 3.827 4.120 -0.146 0.000 0.253 164 V C 1.075 177.193 176.094 0.040 0.000 1.069 164 V CA 1.918 64.157 62.300 -0.101 0.000 1.082 164 V CB -0.092 31.522 31.823 -0.349 0.000 0.680 164 V HN 0.380 nan 8.190 nan 0.000 0.469 165 D N -0.812 119.629 120.400 0.067 0.000 2.395 165 D HA 0.150 4.702 4.640 -0.146 0.000 0.213 165 D C 0.529 176.895 176.300 0.109 0.000 1.110 165 D CA 0.159 54.243 54.000 0.139 0.000 0.835 165 D CB 0.466 41.329 40.800 0.106 0.000 0.965 165 D HN 0.534 nan 8.370 nan 0.000 0.505 166 Q N 1.484 121.344 119.800 0.100 0.000 3.122 166 Q HA 0.227 4.479 4.340 -0.146 0.000 0.282 166 Q C -2.290 173.785 176.000 0.124 0.000 0.947 166 Q CA -1.320 54.546 55.803 0.104 0.000 0.812 166 Q CB 2.064 30.859 28.738 0.094 0.000 1.333 166 Q HN 0.078 nan 8.270 nan 0.000 0.430 170 A N 2.982 125.905 122.820 0.171 0.000 2.887 170 A HA -0.198 4.034 4.320 -0.146 0.000 0.257 170 A C -0.303 177.233 177.584 -0.080 0.000 1.372 170 A CA 1.752 53.809 52.037 0.035 0.000 0.879 170 A CB -2.558 16.415 19.000 -0.044 0.000 1.082 170 A HN 0.980 nan 8.150 nan 0.000 0.703 171 F N 0.702 120.679 119.950 0.045 0.000 2.923 171 F HA 0.224 4.665 4.527 -0.143 0.000 0.314 171 F C 1.851 177.715 175.800 0.108 0.000 1.196 171 F CA 0.623 58.657 58.000 0.056 0.000 1.320 171 F CB 0.279 39.330 39.000 0.086 0.000 0.953 171 F HN 0.392 nan 8.300 nan 0.000 0.505 172 S N -0.544 115.253 115.700 0.161 0.000 2.370 172 S HA -0.208 4.175 4.470 -0.146 0.000 0.226 172 S C 1.983 176.637 174.600 0.090 0.000 1.033 172 S CA 1.110 59.380 58.200 0.117 0.000 1.011 172 S CB -0.506 62.731 63.200 0.061 0.000 0.852 172 S HN 0.493 nan 8.310 nan 0.000 0.457 173 L N -0.289 120.971 121.223 0.062 0.000 2.056 173 L HA -0.039 4.213 4.340 -0.146 0.000 0.207 173 L C 2.667 179.569 176.870 0.053 0.000 1.078 173 L CA 1.811 56.670 54.840 0.033 0.000 0.749 173 L CB -0.627 41.432 42.059 -0.001 0.000 0.901 173 L HN 0.375 nan 8.230 nan 0.000 0.433 174 Y N 0.908 121.212 120.300 0.007 0.000 2.128 174 Y HA -0.335 4.125 4.550 -0.149 0.000 0.284 174 Y C 2.504 178.468 175.900 0.107 0.000 1.154 174 Y CA 2.126 60.266 58.100 0.068 0.000 1.149 174 Y CB -0.494 38.079 38.460 0.189 0.000 0.976 174 Y HN 0.216 nan 8.280 nan 0.000 0.505 175 N N -0.016 118.691 118.700 0.012 0.000 2.166 175 N HA -0.206 4.446 4.740 -0.146 0.000 0.186 175 N C 1.826 177.332 175.510 -0.007 0.000 1.019 175 N CA 1.736 54.762 53.050 -0.040 0.000 0.856 175 N CB -0.195 38.389 38.487 0.162 0.000 0.993 175 N HN 0.483 nan 8.380 nan 0.000 0.426 176 M N 0.130 119.733 119.600 0.005 0.000 2.149 176 M HA -0.085 4.307 4.480 -0.146 0.000 0.261 176 M C 2.282 178.567 176.300 -0.025 0.000 1.064 176 M CA 1.669 56.969 55.300 -0.001 0.000 1.102 176 M CB -0.412 32.179 32.600 -0.015 0.000 1.369 176 M HN 0.202 nan 8.290 nan 0.000 0.408 177 G N 0.253 108.999 108.800 -0.090 0.000 2.404 177 G HA2 -0.171 3.701 3.960 -0.146 0.000 0.215 177 G HA3 -0.171 3.701 3.960 -0.146 0.000 0.215 177 G C 1.653 176.466 174.900 -0.146 0.000 1.174 177 G CA 0.641 45.676 45.100 -0.108 0.000 0.780 177 G HN 0.208 nan 8.290 nan 0.000 0.537 178 K N 0.289 120.524 120.400 -0.275 0.000 2.097 178 K HA -0.030 4.202 4.320 -0.146 0.000 0.205 178 K C 2.083 178.577 176.600 -0.177 0.000 1.050 178 K CA 0.707 56.832 56.287 -0.270 0.000 0.938 178 K CB -0.648 31.596 32.500 -0.426 0.000 0.718 178 K HN 0.394 nan 8.250 nan 0.000 0.442 179 H N 0.412 119.400 119.070 -0.136 0.000 2.321 179 H HA -0.021 4.450 4.556 -0.142 0.000 0.300 179 H C 1.891 177.177 175.328 -0.070 0.000 1.087 179 H CA 1.592 57.590 56.048 -0.083 0.000 1.319 179 H CB 0.115 29.838 29.762 -0.066 0.000 1.379 179 H HN 0.184 nan 8.280 nan 0.000 0.501 180 A N 1.022 123.871 122.820 0.048 0.000 1.940 180 A HA -0.163 4.070 4.320 -0.146 0.000 0.219 180 A C 2.495 180.068 177.584 -0.017 0.000 1.176 180 A CA 1.344 53.380 52.037 -0.002 0.000 0.631 180 A CB -0.767 18.214 19.000 -0.031 0.000 0.814 180 A HN 0.296 nan 8.150 nan 0.000 0.446 181 L N -0.083 121.117 121.223 -0.037 0.000 2.046 181 L HA -0.116 4.137 4.340 -0.146 0.000 0.208 181 L C 2.446 179.291 176.870 -0.040 0.000 1.077 181 L CA 1.761 56.577 54.840 -0.040 0.000 0.747 181 L CB -0.563 41.458 42.059 -0.064 0.000 0.896 181 L HN 0.179 nan 8.230 nan 0.000 0.432 182 V N -0.115 119.764 119.914 -0.059 0.000 2.287 182 V HA -0.269 3.763 4.120 -0.146 0.000 0.248 182 V C 2.597 178.682 176.094 -0.015 0.000 1.053 182 V CA 1.885 64.155 62.300 -0.051 0.000 1.027 182 V CB -1.662 30.112 31.823 -0.082 0.000 0.646 182 V HN 0.623 nan 8.190 nan 0.000 0.447 183 G N -0.228 108.573 108.800 0.002 0.000 2.421 183 G HA2 -0.264 3.608 3.960 -0.146 0.000 0.216 183 G HA3 -0.264 3.608 3.960 -0.146 0.000 0.216 183 G C 1.585 176.493 174.900 0.014 0.000 1.171 183 G CA 1.185 46.291 45.100 0.010 0.000 0.775 183 G HN 0.453 nan 8.290 nan 0.000 0.543 184 L N 1.039 122.273 121.223 0.018 0.000 2.017 184 L HA -0.032 4.221 4.340 -0.146 0.000 0.208 184 L C 2.902 179.790 176.870 0.030 0.000 1.073 184 L CA 2.755 57.624 54.840 0.049 0.000 0.745 184 L CB -1.102 41.001 42.059 0.072 0.000 0.894 184 L HN 0.201 nan 8.230 nan 0.000 0.432 185 T N -0.493 114.063 114.554 0.004 0.000 2.665 185 T HA -0.266 3.997 4.350 -0.146 0.000 0.268 185 T C 1.823 176.520 174.700 -0.005 0.000 1.035 185 T CA 2.119 64.211 62.100 -0.012 0.000 1.151 185 T CB -0.268 68.584 68.868 -0.027 0.000 0.862 185 T HN 0.525 nan 8.240 nan 0.000 0.438 186 Q N 0.377 120.177 119.800 0.000 0.000 2.049 186 Q HA 0.008 4.260 4.340 -0.146 0.000 0.198 186 Q C 2.845 178.853 176.000 0.014 0.000 0.971 186 Q CA 1.236 57.040 55.803 0.003 0.000 0.833 186 Q CB -0.155 28.586 28.738 0.004 0.000 0.896 186 Q HN 0.376 nan 8.270 nan 0.000 0.434 187 S N 1.006 116.721 115.700 0.025 0.000 2.359 187 S HA -0.189 4.194 4.470 -0.146 0.000 0.224 187 S C 2.074 176.704 174.600 0.050 0.000 1.035 187 S CA 1.198 59.422 58.200 0.040 0.000 1.018 187 S CB -0.312 62.919 63.200 0.053 0.000 0.876 187 S HN 0.496 nan 8.310 nan 0.000 0.448 188 A N 1.457 124.307 122.820 0.050 0.000 1.930 188 A HA 0.188 4.421 4.320 -0.146 0.000 0.217 188 A C 2.350 179.956 177.584 0.036 0.000 1.175 188 A CA 1.590 53.655 52.037 0.048 0.000 0.627 188 A CB -1.081 17.939 19.000 0.033 0.000 0.815 188 A HN 0.501 nan 8.150 nan 0.000 0.443 189 A N -0.172 122.657 122.820 0.016 0.000 1.892 189 A HA -0.131 4.101 4.320 -0.146 0.000 0.218 189 A C 2.180 179.772 177.584 0.013 0.000 1.188 189 A CA 1.881 53.920 52.037 0.004 0.000 0.631 189 A CB -0.744 18.246 19.000 -0.016 0.000 0.822 189 A HN 0.753 nan 8.150 nan 0.000 0.447 190 L N -0.363 120.869 121.223 0.016 0.000 2.017 190 L HA -0.142 4.111 4.340 -0.146 0.000 0.208 190 L C 2.344 179.238 176.870 0.039 0.000 1.073 190 L CA 2.737 57.587 54.840 0.017 0.000 0.745 190 L CB -0.443 41.627 42.059 0.017 0.000 0.894 190 L HN 0.597 nan 8.230 nan 0.000 0.432 191 E N -0.869 119.369 120.200 0.064 0.000 2.158 191 E HA -0.117 4.146 4.350 -0.146 0.000 0.191 191 E C 1.946 178.651 176.600 0.175 0.000 0.982 191 E CA 0.802 57.263 56.400 0.100 0.000 0.823 191 E CB -0.021 29.738 29.700 0.099 0.000 0.766 191 E HN 0.585 nan 8.360 nan 0.000 0.468 192 L N -0.028 121.296 121.223 0.168 0.000 2.607 192 L HA 0.250 4.502 4.340 -0.146 0.000 0.228 192 L C 2.242 179.260 176.870 0.246 0.000 1.123 192 L CA 0.192 55.202 54.840 0.284 0.000 0.890 192 L CB 0.080 42.239 42.059 0.167 0.000 1.103 192 L HN 0.119 nan 8.230 nan 0.000 0.468 193 A N 1.434 124.320 122.820 0.110 0.000 1.908 193 A HA -0.123 4.109 4.320 -0.146 0.000 0.218 193 A C 0.006 177.591 177.584 0.001 0.000 1.181 193 A CA 1.559 53.620 52.037 0.039 0.000 0.627 193 A CB -1.602 17.391 19.000 -0.012 0.000 0.818 193 A HN 0.274 nan 8.150 nan 0.000 0.445 194 P HA -0.147 nan 4.420 nan 0.000 0.221 194 P C 0.318 177.425 177.300 -0.321 0.000 1.145 194 P CA 1.043 63.994 63.100 -0.248 0.000 0.795 194 P CB -0.174 31.273 31.700 -0.421 0.000 0.775 195 Y N -2.126 118.183 120.300 0.015 0.000 2.466 195 Y HA 0.356 4.818 4.550 -0.148 0.000 0.272 195 Y C 1.818 177.735 175.900 0.029 0.000 1.169 195 Y CA 0.276 58.389 58.100 0.021 0.000 1.285 195 Y CB -0.575 37.901 38.460 0.028 0.000 1.078 195 Y HN -0.065 nan 8.280 nan 0.000 0.523 196 G N 1.245 110.121 108.800 0.127 0.000 2.179 196 G HA2 -0.320 3.552 3.960 -0.146 0.000 0.257 196 G HA3 -0.320 3.552 3.960 -0.146 0.000 0.257 196 G C -0.088 174.885 174.900 0.121 0.000 1.010 196 G CA 0.090 45.246 45.100 0.094 0.000 0.736 196 G HN 0.378 nan 8.290 nan 0.000 0.513 197 I N 0.791 121.459 120.570 0.162 0.000 2.304 197 I HA 0.375 4.458 4.170 -0.146 0.000 0.291 197 I C 0.941 177.108 176.117 0.082 0.000 1.018 197 I CA -0.697 60.701 61.300 0.163 0.000 1.260 197 I CB 0.827 38.970 38.000 0.238 0.000 1.390 197 I HN 0.064 nan 8.210 nan 0.000 0.475 198 R N 4.938 125.460 120.500 0.036 0.000 2.457 198 R HA 0.698 4.950 4.340 -0.146 0.000 0.284 198 R C -1.084 175.189 176.300 -0.044 0.000 1.024 198 R CA -0.692 55.398 56.100 -0.017 0.000 1.025 198 R CB 1.581 31.856 30.300 -0.041 0.000 1.063 198 R HN 0.326 nan 8.270 nan 0.000 0.493 199 V N 2.976 122.859 119.914 -0.052 0.000 2.524 199 V HA 0.380 4.412 4.120 -0.146 0.000 0.297 199 V C -0.638 175.419 176.094 -0.062 0.000 1.035 199 V CA -0.931 61.329 62.300 -0.067 0.000 0.867 199 V CB 1.411 33.206 31.823 -0.047 0.000 1.004 199 V HN 0.792 nan 8.190 nan 0.000 0.426 200 N N 2.101 120.758 118.700 -0.072 0.000 2.697 200 N HA 0.771 5.423 4.740 -0.146 0.000 0.272 200 N C -0.325 175.153 175.510 -0.054 0.000 1.381 200 N CA -0.395 52.622 53.050 -0.056 0.000 0.797 200 N CB 2.906 41.359 38.487 -0.057 0.000 1.523 200 N HN 0.799 nan 8.380 nan 0.000 0.518 201 G N -0.541 108.237 108.800 -0.037 0.000 2.519 201 G HA2 0.600 4.472 3.960 -0.146 0.000 0.307 201 G HA3 0.600 4.472 3.960 -0.146 0.000 0.307 201 G C -1.355 173.532 174.900 -0.022 0.000 1.266 201 G CA -0.326 44.751 45.100 -0.038 0.000 0.970 201 G HN 0.252 nan 8.290 nan 0.000 0.481 202 V N 0.475 120.373 119.914 -0.027 0.000 2.487 202 V HA 0.698 4.730 4.120 -0.146 0.000 0.298 202 V C 0.073 176.149 176.094 -0.031 0.000 1.028 202 V CA -0.684 61.606 62.300 -0.016 0.000 0.860 202 V CB 1.608 33.424 31.823 -0.012 0.000 0.991 202 V HN 1.146 nan 8.190 nan 0.000 0.427 203 A N 7.407 130.210 122.820 -0.029 0.000 2.508 203 A HA 0.813 5.045 4.320 -0.146 0.000 0.336 203 A C -2.773 174.786 177.584 -0.041 0.000 1.360 203 A CA -1.632 50.381 52.037 -0.041 0.000 0.841 203 A CB 0.565 19.539 19.000 -0.044 0.000 1.136 203 A HN 0.589 nan 8.150 nan 0.000 0.489 204 P HA 0.268 nan 4.420 nan 0.000 0.272 204 P C 0.946 178.206 177.300 -0.068 0.000 1.223 204 P CA 0.280 63.343 63.100 -0.062 0.000 0.784 204 P CB 1.345 32.995 31.700 -0.084 0.000 0.923 205 G N 0.908 109.672 108.800 -0.060 0.000 2.593 205 G HA2 0.157 4.030 3.960 -0.146 0.000 0.212 205 G HA3 0.157 4.030 3.960 -0.146 0.000 0.212 205 G C -0.510 174.322 174.900 -0.113 0.000 1.934 205 G CA -0.036 45.030 45.100 -0.057 0.000 0.861 205 G HN 0.416 nan 8.290 nan 0.000 0.629 206 V N 1.494 121.362 119.914 -0.077 0.000 2.348 206 V HA 0.533 4.565 4.120 -0.146 0.000 0.270 206 V C 0.402 176.440 176.094 -0.094 0.000 1.037 206 V CA -0.158 62.070 62.300 -0.120 0.000 0.872 206 V CB 0.603 32.422 31.823 -0.006 0.000 1.002 206 V HN 0.510 nan 8.190 nan 0.000 0.464 207 S N 4.625 120.243 115.700 -0.137 0.000 3.831 207 S HA 0.589 4.971 4.470 -0.146 0.000 0.222 207 S C 0.046 174.581 174.600 -0.107 0.000 1.036 207 S CA -0.693 57.447 58.200 -0.101 0.000 1.519 207 S CB 0.452 63.590 63.200 -0.102 0.000 1.039 207 S HN 0.535 nan 8.310 nan 0.000 0.690 208 L N 2.720 123.883 121.223 -0.100 0.000 2.584 208 L HA 0.139 4.391 4.340 -0.146 0.000 0.272 208 L C -0.488 176.311 176.870 -0.118 0.000 1.195 208 L CA -0.126 54.663 54.840 -0.085 0.000 0.920 208 L CB -0.378 41.639 42.059 -0.069 0.000 1.173 208 L HN 0.450 nan 8.230 nan 0.000 0.489 209 L N 5.639 126.809 121.223 -0.088 0.000 2.456 209 L HA 0.334 4.586 4.340 -0.146 0.000 0.257 209 L C -1.853 174.984 176.870 -0.054 0.000 1.162 209 L CA -1.571 53.213 54.840 -0.094 0.000 0.808 209 L CB -0.019 42.014 42.059 -0.043 0.000 1.136 209 L HN 0.411 nan 8.230 nan 0.000 0.466 210 P HA -0.038 nan 4.420 nan 0.000 0.268 210 P C 0.703 178.017 177.300 0.023 0.000 1.204 210 P CA -0.138 62.972 63.100 0.016 0.000 0.768 210 P CB 0.805 32.550 31.700 0.076 0.000 0.842 211 V N 3.087 123.014 119.914 0.022 0.000 2.439 211 V HA -0.302 3.730 4.120 -0.146 0.000 0.253 211 V C 1.716 177.827 176.094 0.029 0.000 1.074 211 V CA 2.834 65.146 62.300 0.021 0.000 1.076 211 V CB -1.120 30.713 31.823 0.017 0.000 0.664 211 V HN 0.661 nan 8.190 nan 0.000 0.461 212 A N -0.753 122.091 122.820 0.040 0.000 2.218 212 A HA 0.315 4.548 4.320 -0.146 0.000 0.209 212 A C 1.367 178.981 177.584 0.051 0.000 1.168 212 A CA 0.407 52.469 52.037 0.042 0.000 0.804 212 A CB -0.352 18.674 19.000 0.044 0.000 0.834 212 A HN 0.648 nan 8.150 nan 0.000 0.482 213 M N 1.284 120.919 119.600 0.059 0.000 2.238 213 M HA 0.355 4.747 4.480 -0.146 0.000 0.350 213 M C 0.695 177.034 176.300 0.064 0.000 1.321 213 M CA 0.009 55.353 55.300 0.073 0.000 1.097 213 M CB 0.439 33.090 32.600 0.084 0.000 1.713 213 M HN 0.294 nan 8.290 nan 0.000 0.455 214 G N 3.115 111.955 108.800 0.067 0.000 2.491 214 G HA2 -0.010 3.862 3.960 -0.146 0.000 0.238 214 G HA3 -0.010 3.862 3.960 -0.146 0.000 0.238 214 G C 0.324 175.261 174.900 0.061 0.000 1.277 214 G CA -0.344 44.790 45.100 0.056 0.000 0.851 214 G HN 0.987 nan 8.290 nan 0.000 0.573 215 E N 0.407 120.635 120.200 0.047 0.000 2.110 215 E HA -0.168 4.094 4.350 -0.146 0.000 0.193 215 E C 2.115 178.745 176.600 0.051 0.000 0.988 215 E CA 1.562 57.990 56.400 0.046 0.000 0.804 215 E CB 0.030 29.750 29.700 0.032 0.000 0.745 215 E HN 0.592 nan 8.360 nan 0.000 0.458 216 E N 0.399 120.626 120.200 0.044 0.000 2.150 216 E HA -0.160 4.103 4.350 -0.146 0.000 0.193 216 E C 1.581 178.211 176.600 0.050 0.000 0.985 216 E CA 1.267 57.689 56.400 0.037 0.000 0.814 216 E CB -0.123 29.592 29.700 0.025 0.000 0.752 216 E HN 0.233 nan 8.360 nan 0.000 0.466 217 E N 0.331 120.578 120.200 0.078 0.000 2.107 217 E HA -0.059 4.203 4.350 -0.146 0.000 0.191 217 E C 1.838 178.566 176.600 0.213 0.000 0.982 217 E CA 0.964 57.439 56.400 0.126 0.000 0.809 217 E CB -0.038 29.752 29.700 0.150 0.000 0.756 217 E HN 0.219 nan 8.360 nan 0.000 0.459 218 K N 0.496 120.999 120.400 0.173 0.000 2.057 218 K HA -0.136 4.097 4.320 -0.146 0.000 0.207 218 K C 1.479 178.180 176.600 0.168 0.000 1.049 218 K CA 1.357 57.756 56.287 0.186 0.000 0.931 218 K CB -0.096 32.467 32.500 0.105 0.000 0.714 218 K HN 0.096 nan 8.250 nan 0.000 0.440 219 D N 0.959 121.416 120.400 0.096 0.000 2.144 219 D HA -0.110 4.442 4.640 -0.146 0.000 0.199 219 D C 1.686 178.001 176.300 0.026 0.000 0.984 219 D CA 1.116 55.149 54.000 0.055 0.000 0.834 219 D CB 0.035 40.852 40.800 0.028 0.000 0.955 219 D HN 0.165 nan 8.370 nan 0.000 0.465 220 K N -0.468 119.925 120.400 -0.011 0.000 2.063 220 K HA -0.164 4.068 4.320 -0.146 0.000 0.208 220 K C 2.194 178.658 176.600 -0.227 0.000 1.048 220 K CA 1.067 57.264 56.287 -0.151 0.000 0.928 220 K CB -0.187 32.165 32.500 -0.248 0.000 0.713 220 K HN 0.252 nan 8.250 nan 0.000 0.442 221 W N 1.094 122.392 121.300 -0.004 0.000 2.409 221 W HA -0.051 4.522 4.660 -0.145 0.000 0.299 221 W C 2.381 178.891 176.519 -0.015 0.000 1.203 221 W CA 0.667 58.006 57.345 -0.011 0.000 1.298 221 W CB -0.088 29.364 29.460 -0.013 0.000 1.127 221 W HN -0.015 nan 8.180 nan 0.000 0.528 222 R N 0.202 120.818 120.500 0.193 0.000 2.073 222 R HA -0.104 4.149 4.340 -0.146 0.000 0.234 222 R C 2.032 178.365 176.300 0.054 0.000 1.134 222 R CA 1.435 57.599 56.100 0.107 0.000 0.952 222 R CB -0.557 29.787 30.300 0.074 0.000 0.850 222 R HN 0.117 nan 8.270 nan 0.000 0.433 223 R N 0.718 121.230 120.500 0.020 0.000 2.341 223 R HA -0.073 4.179 4.340 -0.146 0.000 0.213 223 R C 1.515 177.799 176.300 -0.026 0.000 1.082 223 R CA 0.916 57.009 56.100 -0.011 0.000 1.017 223 R CB 0.043 30.324 30.300 -0.031 0.000 0.860 223 R HN 0.207 nan 8.270 nan 0.000 0.473 224 K N -0.031 120.359 120.400 -0.017 0.000 2.400 224 K HA 0.076 4.308 4.320 -0.146 0.000 0.194 224 K C 0.097 176.702 176.600 0.007 0.000 1.033 224 K CA 0.233 56.505 56.287 -0.025 0.000 1.021 224 K CB 0.686 33.163 32.500 -0.037 0.000 0.808 224 K HN -0.088 nan 8.250 nan 0.000 0.505 225 V N 3.329 123.260 119.914 0.028 0.000 2.389 225 V HA 0.050 4.083 4.120 -0.146 0.000 0.264 225 V C -1.725 174.372 176.094 0.005 0.000 1.049 225 V CA -1.310 61.007 62.300 0.027 0.000 0.932 225 V CB 1.061 32.907 31.823 0.039 0.000 1.011 225 V HN 0.022 nan 8.190 nan 0.000 0.475 226 P HA -0.123 nan 4.420 nan 0.000 0.215 226 P C 0.661 177.957 177.300 -0.006 0.000 1.157 226 P CA 0.660 63.754 63.100 -0.011 0.000 0.868 226 P CB 0.189 31.881 31.700 -0.014 0.000 0.788 227 L N -0.266 120.955 121.223 -0.003 0.000 2.404 227 L HA 0.411 4.664 4.340 -0.146 0.000 0.277 227 L C 1.130 177.999 176.870 -0.001 0.000 1.184 227 L CA 0.630 55.467 54.840 -0.004 0.000 1.013 227 L CB -1.233 40.822 42.059 -0.006 0.000 1.318 227 L HN 0.324 nan 8.230 nan 0.000 0.435 228 G N 2.641 111.440 108.800 -0.002 0.000 2.194 228 G HA2 -0.307 3.565 3.960 -0.146 0.000 0.236 228 G HA3 -0.307 3.565 3.960 -0.146 0.000 0.236 228 G C 0.611 175.514 174.900 0.004 0.000 0.987 228 G CA -0.044 45.056 45.100 0.000 0.000 0.635 228 G HN 0.549 nan 8.290 nan 0.000 0.520 229 R N -1.544 118.960 120.500 0.006 0.000 3.531 229 R HA -0.134 4.119 4.340 -0.146 0.000 0.280 229 R C 0.393 176.705 176.300 0.019 0.000 1.130 229 R CA 1.794 57.901 56.100 0.010 0.000 0.757 229 R CB -1.749 28.554 30.300 0.004 0.000 1.218 229 R HN 1.101 nan 8.270 nan 0.000 0.454 230 R N 0.203 120.716 120.500 0.022 0.000 2.734 230 R HA 0.321 4.573 4.340 -0.146 0.000 0.271 230 R C -0.909 175.406 176.300 0.025 0.000 1.021 230 R CA -0.745 55.370 56.100 0.025 0.000 0.893 230 R CB 0.922 31.227 30.300 0.008 0.000 1.244 230 R HN 0.170 nan 8.270 nan 0.000 0.464 231 E N 2.403 122.617 120.200 0.023 0.000 2.390 231 E HA 0.345 4.607 4.350 -0.146 0.000 0.261 231 E C -0.733 175.863 176.600 -0.007 0.000 1.076 231 E CA -0.320 56.085 56.400 0.007 0.000 0.905 231 E CB 1.029 30.727 29.700 -0.004 0.000 0.984 231 E HN 0.631 nan 8.360 nan 0.000 0.427 232 A N 2.650 125.459 122.820 -0.019 0.000 2.511 232 A HA 0.202 4.434 4.320 -0.146 0.000 0.242 232 A C 0.597 178.165 177.584 -0.026 0.000 1.069 232 A CA 0.161 52.185 52.037 -0.023 0.000 0.763 232 A CB -0.116 18.866 19.000 -0.030 0.000 1.001 232 A HN 0.740 nan 8.150 nan 0.000 0.498 233 S N 1.931 117.619 115.700 -0.020 0.000 2.593 233 S HA 0.443 4.826 4.470 -0.146 0.000 0.269 233 S C 1.286 175.873 174.600 -0.023 0.000 1.334 233 S CA -0.126 58.062 58.200 -0.019 0.000 1.015 233 S CB 1.166 64.359 63.200 -0.013 0.000 0.912 233 S HN 1.629 nan 8.310 nan 0.000 0.541 234 A N 0.897 123.703 122.820 -0.023 0.000 1.933 234 A HA -0.106 4.127 4.320 -0.146 0.000 0.218 234 A C 2.132 179.706 177.584 -0.017 0.000 1.175 234 A CA 1.663 53.685 52.037 -0.024 0.000 0.628 234 A CB -1.089 17.898 19.000 -0.022 0.000 0.814 234 A HN 1.004 nan 8.150 nan 0.000 0.444 235 E N -0.370 119.824 120.200 -0.011 0.000 2.110 235 E HA -0.245 4.017 4.350 -0.146 0.000 0.193 235 E C 2.147 178.743 176.600 -0.006 0.000 0.988 235 E CA 1.313 57.710 56.400 -0.005 0.000 0.804 235 E CB -0.126 29.573 29.700 -0.002 0.000 0.745 235 E HN 0.785 nan 8.360 nan 0.000 0.458 236 Q N -0.096 119.698 119.800 -0.010 0.000 2.124 236 Q HA -0.160 4.093 4.340 -0.146 0.000 0.202 236 Q C 2.210 178.203 176.000 -0.011 0.000 0.977 236 Q CA 1.054 56.850 55.803 -0.011 0.000 0.850 236 Q CB 0.044 28.773 28.738 -0.015 0.000 0.901 236 Q HN 0.353 nan 8.270 nan 0.000 0.429 237 I N 0.585 121.146 120.570 -0.016 0.000 2.202 237 I HA -0.197 3.886 4.170 -0.146 0.000 0.242 237 I C 2.348 178.460 176.117 -0.009 0.000 1.091 237 I CA 1.269 62.559 61.300 -0.018 0.000 1.368 237 I CB -1.605 36.377 38.000 -0.030 0.000 1.058 237 I HN 0.108 nan 8.210 nan 0.000 0.410 238 A N 0.620 123.435 122.820 -0.009 0.000 1.933 238 A HA -0.221 4.011 4.320 -0.146 0.000 0.218 238 A C 2.002 179.592 177.584 0.010 0.000 1.175 238 A CA 1.848 53.881 52.037 -0.006 0.000 0.628 238 A CB -0.609 18.387 19.000 -0.006 0.000 0.814 238 A HN 0.354 nan 8.150 nan 0.000 0.444 239 D N 0.141 120.551 120.400 0.016 0.000 2.104 239 D HA -0.117 4.435 4.640 -0.146 0.000 0.194 239 D C 2.249 178.592 176.300 0.071 0.000 0.994 239 D CA 1.683 55.704 54.000 0.035 0.000 0.830 239 D CB -0.403 40.407 40.800 0.017 0.000 0.959 239 D HN 0.432 nan 8.370 nan 0.000 0.452 240 A N 0.490 123.345 122.820 0.059 0.000 1.930 240 A HA -0.110 4.122 4.320 -0.146 0.000 0.217 240 A C 2.555 180.214 177.584 0.126 0.000 1.175 240 A CA 1.093 53.195 52.037 0.107 0.000 0.627 240 A CB -0.626 18.409 19.000 0.059 0.000 0.815 240 A HN 0.146 nan 8.150 nan 0.000 0.443 241 V N 0.674 120.618 119.914 0.049 0.000 2.295 241 V HA -0.285 3.747 4.120 -0.146 0.000 0.246 241 V C 2.520 178.611 176.094 -0.005 0.000 1.049 241 V CA 2.154 64.455 62.300 0.003 0.000 1.024 241 V CB -0.943 30.860 31.823 -0.034 0.000 0.648 241 V HN 0.797 nan 8.190 nan 0.000 0.447 242 I N -1.320 119.262 120.570 0.020 0.000 2.546 242 I HA -0.135 3.948 4.170 -0.146 0.000 0.255 242 I C 2.189 178.348 176.117 0.070 0.000 1.163 242 I CA 1.414 62.724 61.300 0.017 0.000 1.457 242 I CB -0.783 37.231 38.000 0.024 0.000 1.092 242 I HN 0.209 nan 8.210 nan 0.000 0.434 243 F N 1.934 121.879 119.950 -0.008 0.000 2.069 243 F HA -0.157 4.366 4.527 -0.006 0.000 0.298 243 F C 1.970 177.772 175.800 0.003 0.000 1.113 243 F CA 1.982 59.983 58.000 0.002 0.000 1.214 243 F CB -0.679 38.321 39.000 0.000 0.000 0.978 243 F HN 0.063 nan 8.300 nan 0.000 0.474 244 L N 0.341 121.385 121.223 -0.298 0.000 2.127 244 L HA -0.181 4.071 4.340 -0.146 0.000 0.211 244 L C 2.500 179.214 176.870 -0.260 0.000 1.089 244 L CA 1.338 55.953 54.840 -0.375 0.000 0.757 244 L CB -0.865 41.107 42.059 -0.146 0.000 0.899 244 L HN 0.347 nan 8.230 nan 0.000 0.434 245 V N -3.517 116.300 119.914 -0.161 0.000 3.041 245 V HA 0.021 4.053 4.120 -0.146 0.000 0.260 245 V C 1.490 177.556 176.094 -0.046 0.000 1.105 245 V CA 0.448 62.689 62.300 -0.098 0.000 1.125 245 V CB -0.670 31.086 31.823 -0.112 0.000 0.730 245 V HN 0.422 nan 8.190 nan 0.000 0.479 246 S N 0.692 116.339 115.700 -0.088 0.000 2.634 246 S HA 0.510 4.893 4.470 -0.146 0.000 0.261 246 S C 1.454 176.021 174.600 -0.055 0.000 1.271 246 S CA 0.164 58.346 58.200 -0.031 0.000 0.985 246 S CB 0.892 64.091 63.200 -0.001 0.000 0.968 246 S HN 0.638 nan 8.310 nan 0.000 0.568 247 G N 0.170 108.964 108.800 -0.009 0.000 2.509 247 G HA2 -0.058 3.814 3.960 -0.146 0.000 0.218 247 G HA3 -0.058 3.814 3.960 -0.146 0.000 0.218 247 G C 1.179 176.077 174.900 -0.002 0.000 1.124 247 G CA 0.450 45.548 45.100 -0.003 0.000 0.776 247 G HN 0.687 nan 8.290 nan 0.000 0.547 248 S N 0.093 115.794 115.700 0.000 0.000 2.555 248 S HA 0.254 4.636 4.470 -0.146 0.000 0.230 248 S C 1.776 176.350 174.600 -0.044 0.000 0.978 248 S CA 0.641 58.876 58.200 0.059 0.000 0.934 248 S CB 0.138 63.471 63.200 0.222 0.000 0.766 248 S HN 0.545 nan 8.310 nan 0.000 0.533 249 A N 0.179 122.858 122.820 -0.235 0.000 2.610 249 A HA 0.335 4.567 4.320 -0.146 0.000 0.291 249 A C 1.146 178.659 177.584 -0.117 0.000 1.116 249 A CA -0.381 51.462 52.037 -0.322 0.000 0.963 249 A CB 0.089 18.634 19.000 -0.758 0.000 1.220 249 A HN 0.312 nan 8.150 nan 0.000 0.530 250 Q N -1.488 118.298 119.800 -0.024 0.000 2.500 250 Q HA -0.079 4.174 4.340 -0.146 0.000 0.213 250 Q C 0.787 176.843 176.000 0.093 0.000 0.974 250 Q CA 1.011 56.827 55.803 0.023 0.000 0.918 250 Q CB -0.088 28.671 28.738 0.036 0.000 0.980 250 Q HN 0.824 nan 8.270 nan 0.000 0.505 251 Y N -0.229 120.055 120.300 -0.026 0.000 2.467 251 Y HA 0.243 4.701 4.550 -0.154 0.000 0.250 251 Y C 0.116 176.009 175.900 -0.011 0.000 1.155 251 Y CA -0.347 57.747 58.100 -0.009 0.000 1.249 251 Y CB 0.771 39.234 38.460 0.005 0.000 1.146 251 Y HN -0.116 nan 8.280 nan 0.000 0.524 252 I N 1.015 121.589 120.570 0.007 0.000 2.352 252 I HA 0.236 4.318 4.170 -0.146 0.000 0.290 252 I C 0.157 176.221 176.117 -0.088 0.000 1.036 252 I CA 0.118 61.398 61.300 -0.033 0.000 1.336 252 I CB 1.074 39.062 38.000 -0.020 0.000 1.407 252 I HN -0.064 nan 8.210 nan 0.000 0.497 253 T N 3.640 118.134 114.554 -0.100 0.000 2.932 253 T HA 0.533 4.796 4.350 -0.146 0.000 0.318 253 T C 0.364 175.028 174.700 -0.061 0.000 1.265 253 T CA 0.236 62.286 62.100 -0.084 0.000 1.036 253 T CB 1.466 70.277 68.868 -0.096 0.000 1.209 253 T HN 0.944 nan 8.240 nan 0.000 0.484 254 G N 2.288 111.063 108.800 -0.043 0.000 2.153 254 G HA2 -0.201 3.671 3.960 -0.146 0.000 0.252 254 G HA3 -0.201 3.671 3.960 -0.146 0.000 0.252 254 G C 0.089 174.978 174.900 -0.018 0.000 0.994 254 G CA 0.455 45.538 45.100 -0.028 0.000 0.698 254 G HN 0.936 nan 8.290 nan 0.000 0.521 255 S N -0.431 115.260 115.700 -0.015 0.000 2.489 255 S HA 0.751 5.133 4.470 -0.146 0.000 0.291 255 S C 0.115 174.716 174.600 0.003 0.000 1.151 255 S CA -0.461 57.742 58.200 0.004 0.000 1.082 255 S CB 1.602 64.818 63.200 0.026 0.000 1.019 255 S HN 0.378 nan 8.310 nan 0.000 0.492 256 I N 3.268 123.841 120.570 0.005 0.000 2.410 256 I HA 0.401 4.484 4.170 -0.146 0.000 0.286 256 I C -0.797 175.326 176.117 0.011 0.000 1.009 256 I CA -0.363 60.935 61.300 -0.002 0.000 1.111 256 I CB 1.242 39.228 38.000 -0.022 0.000 1.262 256 I HN 0.457 nan 8.210 nan 0.000 0.443 257 I N 6.709 127.293 120.570 0.022 0.000 2.304 257 I HA 0.238 4.321 4.170 -0.146 0.000 0.291 257 I C 0.199 176.320 176.117 0.007 0.000 1.018 257 I CA -0.685 60.633 61.300 0.030 0.000 1.260 257 I CB 0.622 38.662 38.000 0.067 0.000 1.390 257 I HN 0.440 nan 8.210 nan 0.000 0.475 258 K N 5.313 125.713 120.400 -0.001 0.000 2.412 258 K HA 0.259 4.492 4.320 -0.146 0.000 0.281 258 K C -0.553 176.041 176.600 -0.011 0.000 1.027 258 K CA -0.146 56.135 56.287 -0.010 0.000 0.989 258 K CB 1.087 33.582 32.500 -0.008 0.000 0.935 258 K HN 0.368 nan 8.250 nan 0.000 0.475 259 V N 4.324 124.229 119.914 -0.016 0.000 2.260 259 V HA 0.051 4.084 4.120 -0.146 0.000 0.263 259 V C -0.131 175.950 176.094 -0.020 0.000 1.036 259 V CA -0.421 61.868 62.300 -0.018 0.000 0.874 259 V CB 0.336 32.148 31.823 -0.018 0.000 1.116 259 V HN 0.896 nan 8.190 nan 0.000 0.454 260 D N 1.579 121.970 120.400 -0.014 0.000 2.525 260 D HA 0.140 4.692 4.640 -0.146 0.000 0.231 260 D C 1.316 177.615 176.300 -0.001 0.000 1.216 260 D CA 0.406 54.400 54.000 -0.009 0.000 0.813 260 D CB 0.650 41.447 40.800 -0.005 0.000 1.108 260 D HN 0.612 nan 8.370 nan 0.000 0.524 261 G N 0.619 109.417 108.800 -0.005 0.000 2.283 261 G HA2 -0.060 3.812 3.960 -0.146 0.000 0.280 261 G HA3 -0.060 3.812 3.960 -0.146 0.000 0.280 261 G C 1.262 176.162 174.900 0.001 0.000 1.029 261 G CA 0.808 45.907 45.100 -0.003 0.000 0.840 261 G HN 1.434 nan 8.290 nan 0.000 0.505 262 G N -1.823 106.978 108.800 0.001 0.000 2.176 262 G HA2 -0.190 3.683 3.960 -0.146 0.000 0.253 262 G HA3 -0.190 3.683 3.960 -0.146 0.000 0.253 262 G C 1.201 176.106 174.900 0.007 0.000 0.979 262 G CA 1.092 46.193 45.100 0.002 0.000 0.641 262 G HN 1.619 nan 8.290 nan 0.000 0.530 263 L N 2.111 123.344 121.223 0.017 0.000 2.046 263 L HA 0.035 4.288 4.340 -0.146 0.000 0.208 263 L C 2.917 179.808 176.870 0.035 0.000 1.077 263 L CA 3.269 58.129 54.840 0.033 0.000 0.747 263 L CB -0.504 41.592 42.059 0.061 0.000 0.896 263 L HN 0.760 nan 8.230 nan 0.000 0.432 264 S N -1.320 114.399 115.700 0.031 0.000 2.500 264 S HA -0.114 4.269 4.470 -0.146 0.000 0.239 264 S C 1.767 176.386 174.600 0.031 0.000 0.989 264 S CA 1.093 59.313 58.200 0.034 0.000 0.951 264 S CB -0.777 62.437 63.200 0.024 0.000 0.759 264 S HN 0.533 nan 8.310 nan 0.000 0.523 265 L N 1.311 122.547 121.223 0.022 0.000 2.558 265 L HA 0.260 4.512 4.340 -0.146 0.000 0.225 265 L C -0.072 176.807 176.870 0.015 0.000 1.128 265 L CA -0.126 54.728 54.840 0.023 0.000 0.868 265 L CB 0.044 42.113 42.059 0.016 0.000 1.006 265 L HN 0.188 nan 8.230 nan 0.000 0.454 266 V N 0.716 120.624 119.914 -0.009 0.000 2.408 266 V HA 0.060 4.092 4.120 -0.146 0.000 0.267 266 V C 0.254 176.313 176.094 -0.059 0.000 1.047 266 V CA -0.803 61.448 62.300 -0.081 0.000 0.937 266 V CB 0.256 32.022 31.823 -0.096 0.000 0.999 266 V HN 0.371 nan 8.190 nan 0.000 0.472 267 H N 3.648 122.725 119.070 0.013 0.000 2.660 267 H HA 0.675 5.144 4.556 -0.146 0.000 0.374 267 H C 0.503 175.835 175.328 0.007 0.000 1.291 267 H CA 0.059 56.114 56.048 0.012 0.000 1.437 267 H CB 0.331 30.099 29.762 0.010 0.000 1.509 267 H HN 0.731 nan 8.280 nan 0.000 0.614 268 A N 0.000 122.966 122.820 0.243 0.000 2.254 268 A HA 0.000 4.232 4.320 -0.146 0.000 0.244 268 A CA 0.000 52.129 52.037 0.153 0.000 0.836 268 A CB 0.000 19.066 19.000 0.110 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486