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 1ji0_1_A DATA FIRST_RESID 1 DATA SEQUENCE VSDIVLEVQS LHVYYGAIHA IKGIDLKVPR GQIVTLIGAN GAGKTTTLSA DATA SEQUENCE IAGLVRAQKG KIIFNGQDIT NKPAHVINRX GIALVPEGRR IFPELTVYEN DATA SEQUENCE LXXGAYNRKD KEGIKRDLEW IFSLFPRLKE RLKQLGGTLS GGEQQXLAIG DATA SEQUENCE RALXSRPKLL XXDEPSLGLA PILVSEVFEV IQKINQEGTT ILLVEQNALG DATA SEQUENCE ALKVAHYGYV LETGQIVLEG KASELLDNEX VRKAYLGVA 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.022 176.094 -0.120 0.000 1.182 1 V CA 0.000 62.220 62.300 -0.134 0.000 1.235 1 V CB 0.000 31.764 31.823 -0.098 0.000 1.184 2 S N 1.616 117.229 115.700 -0.146 0.000 2.621 2 S HA 0.529 4.999 4.470 -0.000 0.000 0.302 2 S C 0.644 175.186 174.600 -0.096 0.000 1.093 2 S CA 0.105 58.238 58.200 -0.111 0.000 1.017 2 S CB 1.994 65.126 63.200 -0.114 0.000 1.077 2 S HN 1.006 nan 8.310 nan 0.000 0.517 3 D N 1.282 121.637 120.400 -0.074 0.000 2.312 3 D HA 0.051 4.691 4.640 -0.000 0.000 0.211 3 D C 0.188 176.448 176.300 -0.066 0.000 0.964 3 D CA 0.895 54.855 54.000 -0.066 0.000 0.877 3 D CB 0.051 40.817 40.800 -0.057 0.000 0.924 3 D HN 0.361 nan 8.370 nan 0.000 0.515 4 I N 2.197 122.726 120.570 -0.068 0.000 2.371 4 I HA 0.047 4.217 4.170 -0.000 0.000 0.282 4 I C 1.581 177.658 176.117 -0.065 0.000 1.031 4 I CA -0.407 60.860 61.300 -0.056 0.000 1.180 4 I CB 0.914 38.887 38.000 -0.046 0.000 1.336 4 I HN -0.059 nan 8.210 nan 0.000 0.467 5 V N 5.166 125.048 119.914 -0.053 0.000 2.515 5 V HA 0.001 4.121 4.120 -0.000 0.000 0.250 5 V C 0.568 176.675 176.094 0.022 0.000 1.058 5 V CA 1.160 63.418 62.300 -0.071 0.000 1.064 5 V CB -0.289 31.536 31.823 0.003 0.000 0.675 5 V HN 0.510 nan 8.190 nan 0.000 0.461 6 L N 0.401 121.664 121.223 0.065 0.000 2.470 6 L HA 0.667 5.007 4.340 -0.000 0.000 0.268 6 L C -0.946 175.949 176.870 0.041 0.000 0.964 6 L CA -0.366 54.540 54.840 0.109 0.000 0.839 6 L CB 1.997 44.139 42.059 0.139 0.000 1.276 6 L HN 0.368 nan 8.230 nan 0.000 0.403 7 E N 3.787 124.007 120.200 0.034 0.000 2.246 7 E HA 0.608 4.958 4.350 -0.000 0.000 0.266 7 E C -1.861 174.740 176.600 0.000 0.000 0.880 7 E CA -0.721 55.682 56.400 0.004 0.000 0.762 7 E CB 2.101 31.801 29.700 0.000 0.000 1.180 7 E HN 0.469 nan 8.360 nan 0.000 0.416 8 V N 4.648 124.544 119.914 -0.029 0.000 2.398 8 V HA 0.297 4.417 4.120 -0.000 0.000 0.286 8 V C -0.461 175.617 176.094 -0.027 0.000 1.026 8 V CA -0.587 61.693 62.300 -0.033 0.000 0.868 8 V CB 1.523 33.303 31.823 -0.072 0.000 0.982 8 V HN 0.689 nan 8.190 nan 0.000 0.443 9 Q N 2.304 122.101 119.800 -0.004 0.000 2.331 9 Q HA 0.426 4.766 4.340 -0.000 0.000 0.267 9 Q C 0.196 176.208 176.000 0.020 0.000 1.006 9 Q CA -0.650 55.158 55.803 0.008 0.000 0.818 9 Q CB 1.771 30.521 28.738 0.020 0.000 1.276 9 Q HN 0.782 nan 8.270 nan 0.000 0.450 10 S N 1.315 117.025 115.700 0.016 0.000 3.348 10 S HA -0.202 4.268 4.470 -0.000 0.000 0.366 10 S C -0.066 174.560 174.600 0.044 0.000 0.953 10 S CA 0.291 58.512 58.200 0.035 0.000 1.255 10 S CB -1.083 62.176 63.200 0.099 0.000 0.906 10 S HN 0.536 nan 8.310 nan 0.000 0.495 11 L N 3.199 124.400 121.223 -0.036 0.000 2.410 11 L HA 0.355 4.695 4.340 -0.000 0.000 0.273 11 L C 0.219 177.007 176.870 -0.136 0.000 1.152 11 L CA 0.699 55.523 54.840 -0.025 0.000 0.855 11 L CB 0.359 42.391 42.059 -0.044 0.000 1.129 11 L HN 0.359 nan 8.230 nan 0.000 0.463 12 H N 4.357 123.462 119.070 0.059 0.000 2.589 12 H HA 0.593 5.149 4.556 0.000 0.000 0.351 12 H C -1.269 174.103 175.328 0.073 0.000 1.074 12 H CA -0.592 55.499 56.048 0.071 0.000 1.203 12 H CB 2.094 31.961 29.762 0.175 0.000 1.558 12 H HN 0.445 nan 8.280 nan 0.000 0.522 13 V N 4.991 124.955 119.914 0.084 0.000 2.577 13 V HA 0.270 4.390 4.120 -0.000 0.000 0.303 13 V C -1.186 174.963 176.094 0.091 0.000 1.042 13 V CA -0.736 61.651 62.300 0.146 0.000 0.872 13 V CB 1.570 33.475 31.823 0.136 0.000 0.998 13 V HN 0.616 nan 8.190 nan 0.000 0.423 14 Y N 4.963 125.386 120.300 0.205 0.000 2.376 14 Y HA 0.768 5.318 4.550 0.000 0.000 0.340 14 Y C -0.477 175.530 175.900 0.179 0.000 0.965 14 Y CA -0.883 57.286 58.100 0.114 0.000 1.078 14 Y CB 2.119 40.590 38.460 0.018 0.000 1.193 14 Y HN 0.739 nan 8.280 nan 0.000 0.452 15 Y N 0.268 120.689 120.300 0.201 0.000 2.442 15 Y HA 0.723 5.273 4.550 -0.000 0.000 0.330 15 Y C 0.227 176.185 175.900 0.096 0.000 1.100 15 Y CA -0.997 57.176 58.100 0.122 0.000 1.034 15 Y CB 1.378 39.890 38.460 0.086 0.000 1.285 15 Y HN 0.830 nan 8.280 nan 0.000 0.440 16 G N 2.153 111.078 108.800 0.209 0.000 3.487 16 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.295 16 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.295 16 G C 0.684 175.605 174.900 0.035 0.000 1.454 16 G CA 1.109 46.285 45.100 0.126 0.000 1.039 16 G HN 1.899 nan 8.290 nan 0.000 0.624 17 A N -0.442 122.363 122.820 -0.025 0.000 2.600 17 A HA 0.701 5.021 4.320 -0.000 0.000 0.252 17 A C 0.473 178.036 177.584 -0.035 0.000 1.200 17 A CA 1.208 53.235 52.037 -0.016 0.000 0.981 17 A CB 0.185 19.183 19.000 -0.003 0.000 1.207 17 A HN 1.908 nan 8.150 nan 0.000 0.577 18 I N -3.872 116.614 120.570 -0.140 0.000 2.603 18 I HA 0.444 4.614 4.170 -0.000 0.000 0.300 18 I C -0.180 175.872 176.117 -0.108 0.000 1.017 18 I CA -0.869 60.336 61.300 -0.159 0.000 1.098 18 I CB 1.119 38.945 38.000 -0.290 0.000 1.279 18 I HN 0.222 nan 8.210 nan 0.000 0.437 19 H N 4.915 123.896 119.070 -0.148 0.000 2.726 19 H HA 0.560 5.116 4.556 0.000 0.000 0.244 19 H C 0.901 176.066 175.328 -0.271 0.000 1.669 19 H CA -0.191 55.690 56.048 -0.279 0.000 1.293 19 H CB 0.981 30.628 29.762 -0.192 0.000 1.640 19 H HN 0.987 nan 8.280 nan 0.000 0.553 20 A N 5.152 127.875 122.820 -0.162 0.000 1.859 20 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 20 A C 0.838 178.324 177.584 -0.163 0.000 1.198 20 A CA 0.914 52.883 52.037 -0.113 0.000 0.629 20 A CB 0.079 19.133 19.000 0.091 0.000 0.830 20 A HN 0.524 nan 8.150 nan 0.000 0.446 21 I N -0.264 120.200 120.570 -0.178 0.000 2.362 21 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 21 I C -0.507 175.340 176.117 -0.450 0.000 0.994 21 I CA -0.236 60.919 61.300 -0.242 0.000 1.158 21 I CB 1.378 39.298 38.000 -0.134 0.000 1.315 21 I HN 0.218 nan 8.210 nan 0.000 0.451 22 K N 4.437 124.502 120.400 -0.558 0.000 2.847 22 K HA 0.462 4.782 4.320 -0.000 0.000 0.213 22 K C 0.475 176.636 176.600 -0.730 0.000 1.174 22 K CA -0.298 55.578 56.287 -0.684 0.000 1.095 22 K CB 0.637 32.794 32.500 -0.572 0.000 1.581 22 K HN 0.932 nan 8.250 nan 0.000 0.514 23 G N 2.474 110.560 108.800 -1.189 0.000 2.470 23 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.286 23 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.286 23 G C -0.042 174.707 174.900 -0.251 0.000 1.115 23 G CA -0.210 44.495 45.100 -0.659 0.000 1.122 23 G HN 0.586 nan 8.290 nan 0.000 0.522 24 I N -2.383 118.058 120.570 -0.215 0.000 2.664 24 I HA 0.855 5.025 4.170 -0.000 0.000 0.308 24 I C -0.502 175.558 176.117 -0.094 0.000 0.984 24 I CA -1.170 60.053 61.300 -0.128 0.000 1.213 24 I CB 1.759 39.676 38.000 -0.138 0.000 1.379 24 I HN -0.013 nan 8.210 nan 0.000 0.501 25 D N 5.622 125.980 120.400 -0.069 0.000 2.646 25 D HA 0.725 5.365 4.640 -0.000 0.000 0.245 25 D C -0.786 175.431 176.300 -0.139 0.000 1.099 25 D CA -0.144 53.823 54.000 -0.056 0.000 0.849 25 D CB 2.890 43.698 40.800 0.012 0.000 1.448 25 D HN 0.478 nan 8.370 nan 0.000 0.489 26 L N 0.633 121.742 121.223 -0.189 0.000 2.518 26 L HA 0.507 4.847 4.340 -0.000 0.000 0.257 26 L C -0.591 176.201 176.870 -0.129 0.000 0.980 26 L CA -0.852 53.753 54.840 -0.391 0.000 0.837 26 L CB 2.658 44.364 42.059 -0.588 0.000 1.410 26 L HN 0.003 nan 8.230 nan 0.000 0.410 27 K N 1.292 121.686 120.400 -0.011 0.000 2.468 27 K HA 0.691 5.011 4.320 -0.000 0.000 0.252 27 K C -1.604 175.022 176.600 0.043 0.000 0.932 27 K CA -0.760 55.533 56.287 0.010 0.000 0.794 27 K CB 3.224 35.719 32.500 -0.009 0.000 1.241 27 K HN 0.245 nan 8.250 nan 0.000 0.428 28 V N 3.835 123.765 119.914 0.026 0.000 2.305 28 V HA 0.254 4.374 4.120 -0.000 0.000 0.275 28 V C -2.450 173.650 176.094 0.009 0.000 1.020 28 V CA -2.093 60.236 62.300 0.049 0.000 0.811 28 V CB 1.010 32.875 31.823 0.070 0.000 1.031 28 V HN 0.601 nan 8.190 nan 0.000 0.439 29 P HA 0.190 nan 4.420 nan 0.000 0.271 29 P C -0.072 177.200 177.300 -0.047 0.000 1.218 29 P CA -0.477 62.591 63.100 -0.054 0.000 0.780 29 P CB 0.581 32.227 31.700 -0.089 0.000 0.901 30 R N 2.242 122.710 120.500 -0.053 0.000 2.538 30 R HA 0.215 4.555 4.340 -0.000 0.000 0.282 30 R C 1.140 177.402 176.300 -0.063 0.000 1.009 30 R CA 1.341 57.412 56.100 -0.048 0.000 1.063 30 R CB -0.983 29.284 30.300 -0.056 0.000 0.945 30 R HN 0.822 nan 8.270 nan 0.000 0.414 31 G N 2.177 110.952 108.800 -0.042 0.000 2.184 31 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.264 31 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.264 31 G C -0.070 174.762 174.900 -0.112 0.000 0.975 31 G CA 0.529 45.596 45.100 -0.055 0.000 0.642 31 G HN 0.623 nan 8.290 nan 0.000 0.536 32 Q N -0.969 118.756 119.800 -0.125 0.000 2.240 32 Q HA 0.756 5.096 4.340 -0.000 0.000 0.260 32 Q C -0.132 175.947 176.000 0.131 0.000 1.018 32 Q CA -0.899 54.774 55.803 -0.216 0.000 0.898 32 Q CB 1.762 30.352 28.738 -0.247 0.000 1.301 32 Q HN 0.334 nan 8.270 nan 0.000 0.469 33 I N 1.466 122.316 120.570 0.467 0.000 2.355 33 I HA 0.301 4.471 4.170 -0.000 0.000 0.288 33 I C -0.925 175.372 176.117 0.299 0.000 0.999 33 I CA -0.664 60.834 61.300 0.329 0.000 1.163 33 I CB 1.538 39.698 38.000 0.266 0.000 1.316 33 I HN 0.194 nan 8.210 nan 0.000 0.454 34 V N 5.018 125.070 119.914 0.230 0.000 2.513 34 V HA 0.481 4.601 4.120 -0.000 0.000 0.299 34 V C 0.035 176.259 176.094 0.217 0.000 1.035 34 V CA -0.404 62.053 62.300 0.261 0.000 0.889 34 V CB 2.079 34.077 31.823 0.291 0.000 0.988 34 V HN 0.716 nan 8.190 nan 0.000 0.440 35 T N 4.693 119.372 114.554 0.208 0.000 2.863 35 T HA 0.669 5.019 4.350 -0.000 0.000 0.285 35 T C -1.383 173.420 174.700 0.172 0.000 1.009 35 T CA -0.447 61.743 62.100 0.150 0.000 0.989 35 T CB 1.238 70.156 68.868 0.082 0.000 1.004 35 T HN 0.451 nan 8.240 nan 0.000 0.455 36 L N 7.368 128.662 121.223 0.119 0.000 2.298 36 L HA 0.743 5.083 4.340 -0.000 0.000 0.284 36 L C -0.679 176.206 176.870 0.025 0.000 1.013 36 L CA -0.659 54.236 54.840 0.092 0.000 0.824 36 L CB 0.584 42.672 42.059 0.049 0.000 1.221 36 L HN 0.706 nan 8.230 nan 0.000 0.418 37 I N 1.638 122.188 120.570 -0.033 0.000 2.957 37 I HA 1.098 5.268 4.170 -0.000 0.000 0.310 37 I C 0.035 176.047 176.117 -0.175 0.000 1.063 37 I CA -0.645 60.591 61.300 -0.107 0.000 1.033 37 I CB 2.241 40.130 38.000 -0.186 0.000 1.230 37 I HN 0.741 nan 8.210 nan 0.000 0.447 38 G N 1.435 110.143 108.800 -0.153 0.000 2.340 38 G HA2 0.524 4.484 3.960 -0.000 0.000 0.300 38 G HA3 0.524 4.484 3.960 -0.000 0.000 0.300 38 G C -1.310 173.680 174.900 0.150 0.000 1.488 38 G CA -0.351 44.718 45.100 -0.050 0.000 0.878 38 G HN 1.081 nan 8.290 nan 0.000 0.618 39 A N 0.361 123.357 122.820 0.293 0.000 2.386 39 A HA 0.573 4.893 4.320 -0.000 0.000 0.246 39 A C 0.886 178.532 177.584 0.104 0.000 1.089 39 A CA -0.160 51.993 52.037 0.193 0.000 0.790 39 A CB 0.185 19.273 19.000 0.147 0.000 1.042 39 A HN 0.872 nan 8.150 nan 0.000 0.497 40 N N -0.082 118.663 118.700 0.076 0.000 2.411 40 N HA 0.211 4.951 4.740 -0.000 0.000 0.261 40 N C 1.071 176.610 175.510 0.048 0.000 1.248 40 N CA 1.769 54.852 53.050 0.054 0.000 0.885 40 N CB 0.466 38.979 38.487 0.043 0.000 1.062 40 N HN 1.350 nan 8.380 nan 0.000 0.471 41 G N 1.980 110.807 108.800 0.046 0.000 2.157 41 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.239 41 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.239 41 G C 0.872 175.795 174.900 0.038 0.000 0.982 41 G CA 0.511 45.637 45.100 0.044 0.000 0.650 41 G HN 0.825 nan 8.290 nan 0.000 0.527 42 A N -0.262 122.582 122.820 0.040 0.000 2.014 42 A HA 0.516 4.836 4.320 -0.000 0.000 0.218 42 A C 2.549 180.140 177.584 0.011 0.000 1.163 42 A CA 2.358 54.413 52.037 0.029 0.000 0.652 42 A CB -0.326 18.700 19.000 0.043 0.000 0.808 42 A HN 2.476 nan 8.150 nan 0.000 0.449 43 G N -1.279 107.535 108.800 0.024 0.000 2.148 43 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.157 43 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.157 43 G C 0.741 175.648 174.900 0.012 0.000 1.012 43 G CA 0.461 45.575 45.100 0.024 0.000 0.677 43 G HN 0.428 nan 8.290 nan 0.000 0.506 44 K N -0.204 120.204 120.400 0.012 0.000 2.002 44 K HA -0.051 4.269 4.320 -0.000 0.000 0.209 44 K C 2.505 179.105 176.600 0.001 0.000 1.048 44 K CA 1.873 58.163 56.287 0.005 0.000 0.930 44 K CB -0.301 32.207 32.500 0.012 0.000 0.714 44 K HN 0.265 nan 8.250 nan 0.000 0.438 45 T N 0.811 115.368 114.554 0.004 0.000 2.821 45 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 45 T C 1.903 176.593 174.700 -0.017 0.000 1.046 45 T CA 1.607 63.702 62.100 -0.009 0.000 1.139 45 T CB -0.284 68.576 68.868 -0.013 0.000 0.871 45 T HN 0.278 nan 8.240 nan 0.000 0.454 46 T N 1.758 116.311 114.554 -0.001 0.000 2.746 46 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 46 T C 2.268 176.967 174.700 -0.002 0.000 1.039 46 T CA 1.595 63.697 62.100 0.003 0.000 1.142 46 T CB -0.649 68.269 68.868 0.082 0.000 0.866 46 T HN 0.394 nan 8.240 nan 0.000 0.444 47 T N 2.554 117.104 114.554 -0.008 0.000 2.684 47 T HA 0.006 4.356 4.350 -0.000 0.000 0.267 47 T C 1.970 176.654 174.700 -0.026 0.000 1.036 47 T CA 0.971 63.056 62.100 -0.024 0.000 1.148 47 T CB -0.470 68.374 68.868 -0.040 0.000 0.863 47 T HN 0.270 nan 8.240 nan 0.000 0.436 48 L N 0.703 121.912 121.223 -0.024 0.000 2.093 48 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 48 L C 2.865 179.717 176.870 -0.031 0.000 1.085 48 L CA 0.919 55.743 54.840 -0.025 0.000 0.755 48 L CB -0.619 41.428 42.059 -0.020 0.000 0.904 48 L HN 0.240 nan 8.230 nan 0.000 0.435 49 S N 0.055 115.735 115.700 -0.033 0.000 2.368 49 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 49 S C 2.229 176.810 174.600 -0.031 0.000 1.030 49 S CA 1.193 59.369 58.200 -0.040 0.000 0.999 49 S CB -0.230 62.935 63.200 -0.058 0.000 0.844 49 S HN 0.493 nan 8.310 nan 0.000 0.459 50 A N 1.646 124.454 122.820 -0.019 0.000 1.858 50 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 50 A C 2.066 179.640 177.584 -0.016 0.000 1.190 50 A CA 1.360 53.394 52.037 -0.005 0.000 0.617 50 A CB -0.832 18.174 19.000 0.010 0.000 0.827 50 A HN 0.477 nan 8.150 nan 0.000 0.443 51 I N -0.195 120.360 120.570 -0.025 0.000 2.208 51 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 51 I C 2.668 178.752 176.117 -0.056 0.000 1.097 51 I CA 1.266 62.544 61.300 -0.035 0.000 1.363 51 I CB -0.213 37.765 38.000 -0.037 0.000 1.051 51 I HN 0.358 nan 8.210 nan 0.000 0.413 52 A N 0.242 123.029 122.820 -0.054 0.000 2.238 52 A HA 0.277 4.596 4.320 -0.000 0.000 0.208 52 A C 1.776 179.329 177.584 -0.053 0.000 1.177 52 A CA 0.733 52.732 52.037 -0.064 0.000 0.804 52 A CB -0.682 18.286 19.000 -0.053 0.000 0.823 52 A HN 0.599 nan 8.150 nan 0.000 0.482 53 G N -0.919 107.858 108.800 -0.040 0.000 2.198 53 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.257 53 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.257 53 G C 0.545 175.432 174.900 -0.021 0.000 1.042 53 G CA 0.504 45.587 45.100 -0.028 0.000 0.791 53 G HN 0.493 nan 8.290 nan 0.000 0.502 54 L N -1.343 119.865 121.223 -0.026 0.000 2.513 54 L HA 0.465 4.805 4.340 -0.000 0.000 0.222 54 L C 1.119 177.968 176.870 -0.034 0.000 1.096 54 L CA 0.386 55.209 54.840 -0.029 0.000 0.857 54 L CB 0.586 42.621 42.059 -0.040 0.000 1.026 54 L HN 0.284 nan 8.230 nan 0.000 0.469 55 V N -0.122 119.777 119.914 -0.024 0.000 3.007 55 V HA 0.399 4.519 4.120 -0.000 0.000 0.311 55 V C -0.663 175.448 176.094 0.028 0.000 1.120 55 V CA -0.826 61.466 62.300 -0.013 0.000 0.980 55 V CB 2.738 34.534 31.823 -0.045 0.000 1.033 55 V HN 0.156 nan 8.190 nan 0.000 0.429 56 R N 3.719 124.255 120.500 0.060 0.000 2.490 56 R HA 0.683 5.022 4.340 -0.000 0.000 0.280 56 R C -0.246 176.120 176.300 0.110 0.000 1.077 56 R CA 0.265 56.410 56.100 0.076 0.000 1.065 56 R CB 1.256 31.603 30.300 0.079 0.000 1.003 56 R HN 0.938 nan 8.270 nan 0.000 0.470 57 A N 4.437 127.314 122.820 0.095 0.000 2.280 57 A HA 0.161 4.481 4.320 -0.000 0.000 0.320 57 A C 0.438 178.105 177.584 0.137 0.000 1.366 57 A CA -0.707 51.401 52.037 0.119 0.000 0.938 57 A CB 1.104 20.154 19.000 0.083 0.000 1.157 57 A HN 0.870 nan 8.150 nan 0.000 0.536 58 Q N 1.228 121.152 119.800 0.206 0.000 2.297 58 Q HA 0.015 4.355 4.340 -0.000 0.000 0.204 58 Q C 0.255 176.347 176.000 0.155 0.000 0.962 58 Q CA 1.174 57.087 55.803 0.182 0.000 0.879 58 Q CB 0.069 28.970 28.738 0.271 0.000 0.947 58 Q HN 0.728 nan 8.270 nan 0.000 0.462 59 K N -1.504 119.020 120.400 0.207 0.000 2.551 59 K HA 0.478 4.798 4.320 -0.000 0.000 0.269 59 K C -0.695 176.017 176.600 0.185 0.000 0.949 59 K CA 0.189 56.582 56.287 0.176 0.000 0.849 59 K CB 2.192 34.793 32.500 0.168 0.000 1.411 59 K HN 0.157 nan 8.250 nan 0.000 0.432 60 G N 1.847 110.729 108.800 0.136 0.000 2.757 60 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.638 60 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.638 60 G C -1.547 173.395 174.900 0.070 0.000 1.344 60 G CA -0.143 45.020 45.100 0.105 0.000 0.855 60 G HN 0.713 nan 8.290 nan 0.000 0.537 61 K N -1.485 118.945 120.400 0.050 0.000 2.482 61 K HA 0.822 5.142 4.320 -0.000 0.000 0.257 61 K C -0.877 175.741 176.600 0.030 0.000 0.969 61 K CA -1.244 55.067 56.287 0.039 0.000 0.842 61 K CB 2.251 34.772 32.500 0.035 0.000 1.359 61 K HN 0.629 nan 8.250 nan 0.000 0.441 62 I N 2.835 123.423 120.570 0.031 0.000 2.389 62 I HA 0.369 4.539 4.170 -0.000 0.000 0.288 62 I C -0.762 175.387 176.117 0.053 0.000 0.999 62 I CA -0.967 60.352 61.300 0.032 0.000 1.129 62 I CB 1.462 39.475 38.000 0.023 0.000 1.288 62 I HN 0.481 nan 8.210 nan 0.000 0.444 63 I N 6.254 126.861 120.570 0.063 0.000 2.362 63 I HA 0.307 4.477 4.170 -0.000 0.000 0.289 63 I C -0.852 175.350 176.117 0.142 0.000 0.994 63 I CA -0.583 60.765 61.300 0.080 0.000 1.158 63 I CB 1.625 39.648 38.000 0.038 0.000 1.315 63 I HN 0.389 nan 8.210 nan 0.000 0.451 64 F N 6.993 126.936 119.950 -0.012 0.000 2.411 64 F HA 0.418 4.945 4.527 -0.000 0.000 0.352 64 F C 0.911 176.705 175.800 -0.011 0.000 1.123 64 F CA -0.698 57.296 58.000 -0.011 0.000 1.044 64 F CB 0.495 39.489 39.000 -0.010 0.000 1.135 64 F HN 0.500 nan 8.300 nan 0.000 0.461 65 N N 4.610 122.999 118.700 -0.519 0.000 2.707 65 N HA -0.223 4.516 4.740 -0.000 0.000 0.253 65 N C 1.099 176.479 175.510 -0.217 0.000 0.998 65 N CA 1.402 54.180 53.050 -0.453 0.000 0.751 65 N CB -0.989 37.087 38.487 -0.686 0.000 0.920 65 N HN 1.290 nan 8.380 nan 0.000 0.539 66 G N -0.823 107.908 108.800 -0.116 0.000 2.234 66 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.260 66 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.260 66 G C -0.104 174.781 174.900 -0.024 0.000 0.987 66 G CA 0.712 45.777 45.100 -0.060 0.000 0.625 66 G HN 0.650 nan 8.290 nan 0.000 0.532 67 Q N 0.914 120.711 119.800 -0.006 0.000 2.271 67 Q HA 0.448 4.787 4.340 -0.000 0.000 0.258 67 Q C -0.933 175.106 176.000 0.065 0.000 0.936 67 Q CA -0.754 55.069 55.803 0.034 0.000 0.909 67 Q CB 0.877 29.647 28.738 0.053 0.000 1.253 67 Q HN 0.175 nan 8.270 nan 0.000 0.440 68 D N 4.684 125.112 120.400 0.045 0.000 2.346 68 D HA 0.034 4.674 4.640 -0.000 0.000 0.260 68 D C 0.399 176.729 176.300 0.049 0.000 1.252 68 D CA 0.083 54.110 54.000 0.045 0.000 0.895 68 D CB 0.430 41.249 40.800 0.030 0.000 1.097 68 D HN 0.673 nan 8.370 nan 0.000 0.489 69 I N 0.363 120.966 120.570 0.055 0.000 3.936 69 I HA 0.184 4.354 4.170 -0.000 0.000 0.330 69 I C 0.153 176.279 176.117 0.014 0.000 1.509 69 I CA -0.645 60.676 61.300 0.035 0.000 1.126 69 I CB 0.196 38.218 38.000 0.037 0.000 1.115 69 I HN -0.039 nan 8.210 nan 0.000 0.424 70 T N 3.246 117.813 114.554 0.022 0.000 2.778 70 T HA 0.010 4.360 4.350 -0.000 0.000 0.282 70 T C 0.742 175.450 174.700 0.014 0.000 0.983 70 T CA 0.533 62.645 62.100 0.021 0.000 1.193 70 T CB -0.207 68.679 68.868 0.030 0.000 0.938 70 T HN 0.556 nan 8.240 nan 0.000 0.523 71 N N 0.913 119.619 118.700 0.009 0.000 2.800 71 N HA -0.153 4.587 4.740 -0.000 0.000 0.250 71 N C 0.015 175.520 175.510 -0.009 0.000 1.078 71 N CA 0.933 53.986 53.050 0.006 0.000 0.804 71 N CB -0.710 37.788 38.487 0.018 0.000 1.135 71 N HN 0.656 nan 8.380 nan 0.000 0.565 72 K N 0.704 121.090 120.400 -0.023 0.000 2.180 72 K HA 0.262 4.582 4.320 -0.000 0.000 0.251 72 K C -2.200 174.358 176.600 -0.071 0.000 1.014 72 K CA -1.155 55.103 56.287 -0.047 0.000 0.913 72 K CB 0.175 32.641 32.500 -0.057 0.000 1.008 72 K HN -0.117 nan 8.250 nan 0.000 0.490 73 P HA -0.054 nan 4.420 nan 0.000 0.267 73 P C -0.214 176.988 177.300 -0.164 0.000 1.205 73 P CA 0.257 63.274 63.100 -0.138 0.000 0.765 73 P CB 0.815 32.357 31.700 -0.263 0.000 0.828 74 A N 3.821 126.605 122.820 -0.060 0.000 1.948 74 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 74 A C 1.898 179.468 177.584 -0.024 0.000 1.177 74 A CA 2.364 54.379 52.037 -0.037 0.000 0.636 74 A CB -1.730 17.273 19.000 0.005 0.000 0.815 74 A HN 0.820 nan 8.150 nan 0.000 0.449 75 H N -1.621 117.444 119.070 -0.008 0.000 2.457 75 H HA 0.057 4.612 4.556 -0.000 0.000 0.294 75 H C 1.467 176.800 175.328 0.009 0.000 1.064 75 H CA 1.415 57.465 56.048 0.003 0.000 1.330 75 H CB -0.605 29.160 29.762 0.005 0.000 1.395 75 H HN 0.132 nan 8.280 nan 0.000 0.541 76 V N 1.108 120.711 119.914 -0.518 0.000 2.283 76 V HA -0.160 3.960 4.120 -0.000 0.000 0.243 76 V C 2.611 178.618 176.094 -0.145 0.000 1.039 76 V CA 1.754 63.862 62.300 -0.321 0.000 1.016 76 V CB -0.531 31.081 31.823 -0.351 0.000 0.650 76 V HN 0.428 nan 8.190 nan 0.000 0.449 77 I N 1.023 121.499 120.570 -0.157 0.000 2.315 77 I HA -0.298 3.872 4.170 -0.000 0.000 0.251 77 I C 2.395 178.419 176.117 -0.157 0.000 1.125 77 I CA 2.144 63.346 61.300 -0.164 0.000 1.392 77 I CB -0.517 37.388 38.000 -0.158 0.000 1.065 77 I HN 0.448 nan 8.210 nan 0.000 0.424 78 N N 1.019 119.672 118.700 -0.078 0.000 2.142 78 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 78 N C 1.430 176.942 175.510 0.003 0.000 1.023 78 N CA 1.185 54.218 53.050 -0.028 0.000 0.852 78 N CB -0.068 38.443 38.487 0.039 0.000 0.998 78 N HN 0.203 nan 8.380 nan 0.000 0.424 82 I N 2.651 123.076 120.570 -0.243 0.000 2.291 82 I HA 0.546 4.715 4.170 -0.000 0.000 0.290 82 I C 0.528 176.587 176.117 -0.097 0.000 1.050 82 I CA -0.529 60.633 61.300 -0.229 0.000 1.245 82 I CB 1.502 39.268 38.000 -0.390 0.000 1.405 82 I HN 0.158 nan 8.210 nan 0.000 0.478 83 A N 7.475 130.275 122.820 -0.033 0.000 2.301 83 A HA 0.722 5.042 4.320 -0.000 0.000 0.312 83 A C -0.926 176.653 177.584 -0.009 0.000 1.182 83 A CA -0.447 51.587 52.037 -0.004 0.000 0.826 83 A CB 1.163 20.178 19.000 0.026 0.000 1.134 83 A HN 0.604 nan 8.150 nan 0.000 0.501 84 L N 3.261 124.476 121.223 -0.013 0.000 2.381 84 L HA 0.636 4.976 4.340 -0.000 0.000 0.274 84 L C -1.087 175.769 176.870 -0.023 0.000 0.988 84 L CA -0.242 54.587 54.840 -0.018 0.000 0.824 84 L CB 2.031 44.073 42.059 -0.028 0.000 1.263 84 L HN 0.336 nan 8.230 nan 0.000 0.410 85 V N 7.701 127.600 119.914 -0.024 0.000 2.259 85 V HA 0.421 4.541 4.120 -0.000 0.000 0.267 85 V C -1.806 174.262 176.094 -0.044 0.000 1.051 85 V CA -1.143 61.133 62.300 -0.041 0.000 0.830 85 V CB 0.460 32.260 31.823 -0.038 0.000 1.080 85 V HN 0.738 nan 8.190 nan 0.000 0.467 86 P HA 0.185 nan 4.420 nan 0.000 0.274 86 P C -0.045 177.222 177.300 -0.055 0.000 1.260 86 P CA -0.365 62.705 63.100 -0.050 0.000 0.793 86 P CB 1.250 32.916 31.700 -0.056 0.000 1.048 87 E N -1.088 119.084 120.200 -0.047 0.000 2.390 87 E HA 0.355 4.705 4.350 -0.000 0.000 0.261 87 E C 0.847 177.413 176.600 -0.057 0.000 1.076 87 E CA 0.453 56.826 56.400 -0.046 0.000 0.905 87 E CB -0.064 29.616 29.700 -0.033 0.000 0.984 87 E HN 0.819 nan 8.360 nan 0.000 0.427 88 G N 2.283 111.048 108.800 -0.059 0.000 2.163 88 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.213 88 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.213 88 G C 0.123 174.973 174.900 -0.085 0.000 0.991 88 G CA -0.057 45.003 45.100 -0.065 0.000 0.653 88 G HN 0.635 nan 8.290 nan 0.000 0.518 89 R N -0.570 119.875 120.500 -0.091 0.000 3.266 89 R HA -0.213 4.127 4.340 -0.000 0.000 0.245 89 R C 0.581 176.798 176.300 -0.139 0.000 0.941 89 R CA 1.188 57.221 56.100 -0.111 0.000 0.638 89 R CB -1.377 28.863 30.300 -0.100 0.000 1.019 89 R HN 0.687 nan 8.270 nan 0.000 0.462 90 R N 0.552 120.958 120.500 -0.157 0.000 2.480 90 R HA 0.194 4.534 4.340 -0.000 0.000 0.303 90 R C 0.213 176.327 176.300 -0.311 0.000 0.985 90 R CA 0.303 56.269 56.100 -0.223 0.000 1.051 90 R CB 0.267 30.434 30.300 -0.222 0.000 0.935 90 R HN 0.159 nan 8.270 nan 0.000 0.410 91 I N 2.315 122.670 120.570 -0.359 0.000 3.102 91 I HA 0.287 4.457 4.170 -0.000 0.000 0.310 91 I C -1.234 174.616 176.117 -0.445 0.000 1.246 91 I CA -1.012 60.056 61.300 -0.387 0.000 0.979 91 I CB 1.900 39.786 38.000 -0.190 0.000 1.267 91 I HN 0.386 nan 8.210 nan 0.000 0.451 92 F N 6.206 126.132 119.950 -0.039 0.000 2.334 92 F HA 0.373 4.900 4.527 -0.000 0.000 0.365 92 F C -1.357 174.428 175.800 -0.025 0.000 1.124 92 F CA -1.321 56.660 58.000 -0.032 0.000 1.166 92 F CB 0.820 39.800 39.000 -0.033 0.000 1.355 92 F HN 0.355 nan 8.300 nan 0.000 0.532 93 P HA -0.246 nan 4.420 nan 0.000 0.218 93 P C 1.070 178.414 177.300 0.073 0.000 1.148 93 P CA 1.559 64.700 63.100 0.068 0.000 0.822 93 P CB 0.176 31.899 31.700 0.039 0.000 0.784 94 E N -0.655 119.599 120.200 0.090 0.000 2.418 94 E HA -0.051 4.298 4.350 -0.000 0.000 0.197 94 E C 0.309 176.939 176.600 0.050 0.000 1.026 94 E CA 0.435 56.867 56.400 0.054 0.000 0.862 94 E CB -0.421 29.300 29.700 0.035 0.000 0.799 94 E HN 0.224 nan 8.360 nan 0.000 0.518 95 L N 1.790 123.060 121.223 0.079 0.000 2.331 95 L HA 0.264 4.604 4.340 -0.000 0.000 0.275 95 L C 0.584 177.501 176.870 0.079 0.000 1.022 95 L CA -0.593 54.290 54.840 0.071 0.000 0.812 95 L CB 1.721 43.827 42.059 0.078 0.000 1.257 95 L HN -0.012 nan 8.230 nan 0.000 0.435 96 T N -0.084 114.520 114.554 0.083 0.000 2.754 96 T HA 0.250 4.599 4.350 -0.000 0.000 0.286 96 T C 1.441 176.202 174.700 0.102 0.000 0.997 96 T CA -0.338 61.815 62.100 0.089 0.000 0.982 96 T CB 0.733 69.662 68.868 0.101 0.000 1.027 96 T HN 0.247 nan 8.240 nan 0.000 0.529 97 V N 1.647 121.619 119.914 0.096 0.000 2.278 97 V HA -0.163 3.957 4.120 -0.000 0.000 0.251 97 V C 2.120 178.295 176.094 0.135 0.000 1.062 97 V CA 2.552 64.908 62.300 0.093 0.000 1.038 97 V CB -1.317 30.563 31.823 0.095 0.000 0.646 97 V HN 0.933 nan 8.190 nan 0.000 0.447 98 Y N 1.089 121.434 120.300 0.074 0.000 2.128 98 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 98 Y C 2.525 178.469 175.900 0.073 0.000 1.154 98 Y CA 2.303 60.459 58.100 0.093 0.000 1.149 98 Y CB -0.282 38.232 38.460 0.091 0.000 0.976 98 Y HN 0.394 nan 8.280 nan 0.000 0.505 99 E N -0.289 119.941 120.200 0.050 0.000 2.077 99 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 99 E C 1.867 178.438 176.600 -0.049 0.000 0.989 99 E CA 1.376 57.755 56.400 -0.035 0.000 0.800 99 E CB -0.250 29.487 29.700 0.063 0.000 0.746 99 E HN 0.572 nan 8.360 nan 0.000 0.452 100 N N 0.039 118.746 118.700 0.012 0.000 2.120 100 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 100 N C 0.461 175.959 175.510 -0.019 0.000 1.024 100 N CA 0.539 53.613 53.050 0.040 0.000 0.852 100 N CB 0.048 38.561 38.487 0.043 0.000 1.003 100 N HN -0.031 nan 8.380 nan 0.000 0.424 105 A N 0.947 123.811 122.820 0.074 0.000 2.684 105 A HA 0.552 4.872 4.320 -0.000 0.000 0.288 105 A C 1.333 178.914 177.584 -0.006 0.000 1.337 105 A CA 0.305 52.345 52.037 0.005 0.000 0.946 105 A CB -0.944 18.049 19.000 -0.011 0.000 1.093 105 A HN 0.944 nan 8.150 nan 0.000 0.543 106 Y N -0.996 119.300 120.300 -0.007 0.000 2.403 106 Y HA -0.023 4.527 4.550 -0.000 0.000 0.291 106 Y C 0.948 176.849 175.900 0.002 0.000 1.143 106 Y CA 1.368 59.465 58.100 -0.005 0.000 1.257 106 Y CB -0.372 38.085 38.460 -0.006 0.000 0.984 106 Y HN 0.444 nan 8.280 nan 0.000 0.550 107 N N 0.334 118.552 118.700 -0.804 0.000 2.541 107 N HA 0.215 4.955 4.740 -0.000 0.000 0.297 107 N C 0.818 176.150 175.510 -0.297 0.000 1.503 107 N CA -0.243 52.445 53.050 -0.603 0.000 0.919 107 N CB 0.200 38.133 38.487 -0.924 0.000 1.305 107 N HN 0.266 nan 8.380 nan 0.000 0.501 108 R N 0.213 120.605 120.500 -0.179 0.000 2.191 108 R HA 0.148 4.488 4.340 -0.000 0.000 0.196 108 R C 0.643 176.907 176.300 -0.060 0.000 0.991 108 R CA -0.085 55.954 56.100 -0.102 0.000 1.075 108 R CB 0.305 30.562 30.300 -0.072 0.000 1.040 108 R HN 0.078 nan 8.270 nan 0.000 0.526 109 K N 0.763 121.136 120.400 -0.044 0.000 3.572 109 K HA -0.164 4.156 4.320 -0.000 0.000 0.306 109 K C -0.701 175.891 176.600 -0.013 0.000 1.286 109 K CA 1.303 57.576 56.287 -0.023 0.000 1.010 109 K CB -1.266 31.220 32.500 -0.023 0.000 1.268 109 K HN 0.241 nan 8.250 nan 0.000 0.438 110 D N 0.155 120.546 120.400 -0.016 0.000 2.346 110 D HA 0.059 4.699 4.640 -0.000 0.000 0.236 110 D C 1.518 177.819 176.300 0.002 0.000 1.259 110 D CA 0.569 54.564 54.000 -0.008 0.000 0.898 110 D CB 0.495 41.290 40.800 -0.009 0.000 1.178 110 D HN 0.143 nan 8.370 nan 0.000 0.457 111 K N -0.042 120.362 120.400 0.007 0.000 2.509 111 K HA 0.072 4.392 4.320 -0.000 0.000 0.205 111 K C 1.420 178.032 176.600 0.019 0.000 1.336 111 K CA -0.252 56.044 56.287 0.015 0.000 0.912 111 K CB 0.364 32.872 32.500 0.013 0.000 1.568 111 K HN 0.182 nan 8.250 nan 0.000 0.475 112 E N 0.812 121.021 120.200 0.014 0.000 2.060 112 E HA -0.012 4.338 4.350 -0.000 0.000 0.189 112 E C 2.011 178.620 176.600 0.015 0.000 0.974 112 E CA 1.019 57.429 56.400 0.017 0.000 0.808 112 E CB -0.301 29.405 29.700 0.010 0.000 0.768 112 E HN 0.373 nan 8.360 nan 0.000 0.453 113 G N 2.416 111.219 108.800 0.006 0.000 2.553 113 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.218 113 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.218 113 G C 1.693 176.602 174.900 0.015 0.000 1.195 113 G CA 1.042 46.144 45.100 0.002 0.000 0.779 113 G HN 0.323 nan 8.290 nan 0.000 0.577 114 I N 0.267 120.845 120.570 0.014 0.000 2.315 114 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 114 I C 2.753 178.884 176.117 0.024 0.000 1.125 114 I CA 1.669 62.979 61.300 0.016 0.000 1.392 114 I CB -0.091 37.916 38.000 0.013 0.000 1.065 114 I HN 0.173 nan 8.210 nan 0.000 0.424 115 K N 0.329 120.750 120.400 0.035 0.000 2.001 115 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 115 K C 2.197 178.827 176.600 0.050 0.000 1.048 115 K CA 1.463 57.780 56.287 0.050 0.000 0.932 115 K CB -0.216 32.317 32.500 0.055 0.000 0.715 115 K HN 0.338 nan 8.250 nan 0.000 0.437 116 R N 0.999 121.526 120.500 0.046 0.000 2.081 116 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 116 R C 1.921 178.278 176.300 0.095 0.000 1.131 116 R CA 1.594 57.728 56.100 0.057 0.000 0.960 116 R CB -0.245 30.069 30.300 0.023 0.000 0.856 116 R HN 0.221 nan 8.270 nan 0.000 0.436 117 D N 0.668 121.121 120.400 0.088 0.000 2.117 117 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 117 D C 1.824 178.164 176.300 0.068 0.000 0.987 117 D CA 0.830 54.933 54.000 0.171 0.000 0.829 117 D CB -0.178 40.702 40.800 0.134 0.000 0.961 117 D HN 0.045 nan 8.370 nan 0.000 0.460 118 L N 1.456 122.636 121.223 -0.072 0.000 2.046 118 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 118 L C 2.125 178.590 176.870 -0.674 0.000 1.077 118 L CA 1.743 56.376 54.840 -0.344 0.000 0.747 118 L CB -0.638 41.280 42.059 -0.236 0.000 0.896 118 L HN 0.117 nan 8.230 nan 0.000 0.432 119 E N -2.129 117.941 120.200 -0.217 0.000 2.152 119 E HA -0.278 4.072 4.350 -0.000 0.000 0.192 119 E C 2.082 178.752 176.600 0.116 0.000 0.983 119 E CA 1.126 57.548 56.400 0.037 0.000 0.818 119 E CB -1.069 28.754 29.700 0.206 0.000 0.758 119 E HN 0.586 nan 8.360 nan 0.000 0.467 120 W N 2.327 123.584 121.300 -0.072 0.000 2.363 120 W HA -0.017 4.643 4.660 -0.000 0.000 0.296 120 W C 1.758 178.248 176.519 -0.050 0.000 1.212 120 W CA 0.995 58.317 57.345 -0.038 0.000 1.260 120 W CB -0.217 29.218 29.460 -0.042 0.000 1.131 120 W HN -0.030 nan 8.180 nan 0.000 0.530 121 I N -0.372 120.027 120.570 -0.286 0.000 2.614 121 I HA -0.283 3.887 4.170 -0.000 0.000 0.258 121 I C 2.255 178.324 176.117 -0.080 0.000 1.189 121 I CA 1.046 62.131 61.300 -0.359 0.000 1.462 121 I CB -0.627 37.251 38.000 -0.203 0.000 1.092 121 I HN -0.078 nan 8.210 nan 0.000 0.442 122 F N 0.841 120.785 119.950 -0.010 0.000 2.146 122 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 122 F C 2.905 178.689 175.800 -0.027 0.000 1.096 122 F CA 1.100 59.117 58.000 0.028 0.000 1.275 122 F CB -0.242 38.793 39.000 0.058 0.000 1.008 122 F HN 0.153 nan 8.300 nan 0.000 0.480 123 S N 0.412 116.190 115.700 0.129 0.000 2.428 123 S HA -0.100 4.370 4.470 -0.000 0.000 0.230 123 S C 1.739 176.260 174.600 -0.131 0.000 1.014 123 S CA 0.669 58.888 58.200 0.032 0.000 0.957 123 S CB -0.789 62.459 63.200 0.079 0.000 0.784 123 S HN 0.372 nan 8.310 nan 0.000 0.499 124 L N -0.959 120.046 121.223 -0.364 0.000 2.179 124 L HA 0.234 4.574 4.340 -0.000 0.000 0.208 124 L C 0.114 176.504 176.870 -0.799 0.000 1.096 124 L CA 0.760 55.167 54.840 -0.722 0.000 0.779 124 L CB -0.156 41.161 42.059 -1.235 0.000 0.922 124 L HN 0.273 nan 8.230 nan 0.000 0.443 125 F N -1.243 118.670 119.950 -0.060 0.000 2.531 125 F HA 0.334 4.861 4.527 -0.000 0.000 0.333 125 F C -1.771 174.049 175.800 0.034 0.000 1.292 125 F CA -2.270 55.720 58.000 -0.017 0.000 1.184 125 F CB 0.160 39.146 39.000 -0.024 0.000 1.426 125 F HN -0.234 nan 8.300 nan 0.000 0.559 126 P HA -0.206 nan 4.420 nan 0.000 0.215 126 P C 1.828 179.178 177.300 0.084 0.000 1.157 126 P CA 1.513 64.667 63.100 0.089 0.000 0.874 126 P CB 0.288 32.015 31.700 0.046 0.000 0.790 127 R N -1.167 119.389 120.500 0.094 0.000 2.127 127 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 127 R C 2.080 178.417 176.300 0.063 0.000 1.134 127 R CA 0.983 57.121 56.100 0.065 0.000 0.975 127 R CB -1.668 28.669 30.300 0.061 0.000 0.865 127 R HN 0.265 nan 8.270 nan 0.000 0.447 128 L N 0.977 122.266 121.223 0.110 0.000 2.072 128 L HA -0.049 4.291 4.340 -0.000 0.000 0.205 128 L C 2.347 179.279 176.870 0.104 0.000 1.079 128 L CA 1.636 56.534 54.840 0.096 0.000 0.752 128 L CB -0.565 41.562 42.059 0.114 0.000 0.906 128 L HN 0.074 nan 8.230 nan 0.000 0.436 129 K N -0.284 120.177 120.400 0.102 0.000 2.283 129 K HA -0.215 4.105 4.320 -0.000 0.000 0.202 129 K C 1.925 178.470 176.600 -0.091 0.000 1.048 129 K CA 1.158 57.395 56.287 -0.084 0.000 0.948 129 K CB 0.028 32.339 32.500 -0.315 0.000 0.742 129 K HN 0.384 nan 8.250 nan 0.000 0.458 130 E N 0.542 120.724 120.200 -0.030 0.000 2.347 130 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 130 E C 0.286 176.875 176.600 -0.018 0.000 1.008 130 E CA 0.620 57.003 56.400 -0.029 0.000 0.852 130 E CB 0.307 30.003 29.700 -0.008 0.000 0.783 130 E HN 0.222 nan 8.360 nan 0.000 0.505 131 R N 0.250 120.750 120.500 0.000 0.000 2.698 131 R HA 0.135 4.474 4.340 -0.000 0.000 0.422 131 R C 0.893 177.213 176.300 0.033 0.000 1.073 131 R CA -0.259 55.848 56.100 0.010 0.000 1.054 131 R CB 0.366 30.674 30.300 0.012 0.000 1.373 131 R HN 0.079 nan 8.270 nan 0.000 0.593 132 L N 1.420 122.663 121.223 0.033 0.000 2.012 132 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 132 L C 1.443 178.370 176.870 0.096 0.000 1.073 132 L CA 2.012 56.907 54.840 0.091 0.000 0.748 132 L CB 0.025 42.116 42.059 0.055 0.000 0.891 132 L HN 0.092 nan 8.230 nan 0.000 0.431 133 K N -0.850 119.572 120.400 0.035 0.000 2.459 133 K HA -0.034 4.285 4.320 -0.000 0.000 0.193 133 K C 0.710 177.332 176.600 0.036 0.000 1.030 133 K CA -0.049 56.254 56.287 0.027 0.000 1.026 133 K CB -0.004 32.490 32.500 -0.011 0.000 0.809 133 K HN 0.443 nan 8.250 nan 0.000 0.504 134 Q N 1.388 121.209 119.800 0.036 0.000 2.340 134 Q HA 0.168 4.508 4.340 -0.000 0.000 0.249 134 Q C -0.432 175.593 176.000 0.041 0.000 0.957 134 Q CA -0.318 55.502 55.803 0.029 0.000 0.882 134 Q CB 0.698 29.447 28.738 0.019 0.000 1.235 134 Q HN 0.105 nan 8.270 nan 0.000 0.439 135 L N 1.720 122.963 121.223 0.034 0.000 2.476 135 L HA 0.318 4.657 4.340 -0.000 0.000 0.255 135 L C 1.038 177.927 176.870 0.031 0.000 1.218 135 L CA -0.053 54.811 54.840 0.038 0.000 0.819 135 L CB 0.219 42.297 42.059 0.032 0.000 1.119 135 L HN 0.867 nan 8.230 nan 0.000 0.485 136 G N -1.161 107.661 108.800 0.036 0.000 2.494 136 G HA2 0.382 4.342 3.960 -0.000 0.000 0.270 136 G HA3 0.382 4.342 3.960 -0.000 0.000 0.270 136 G C 0.860 175.767 174.900 0.011 0.000 1.423 136 G CA -0.073 45.038 45.100 0.018 0.000 1.055 136 G HN 1.002 nan 8.290 nan 0.000 0.536 137 G N -2.014 106.784 108.800 -0.003 0.000 2.230 137 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.270 137 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.270 137 G C 1.082 175.979 174.900 -0.004 0.000 0.987 137 G CA 1.986 47.083 45.100 -0.005 0.000 0.664 137 G HN 1.493 nan 8.290 nan 0.000 0.539 138 T N -0.511 114.042 114.554 -0.003 0.000 3.145 138 T HA 0.594 4.944 4.350 -0.000 0.000 0.281 138 T C 0.713 175.409 174.700 -0.007 0.000 1.003 138 T CA -0.059 62.040 62.100 -0.002 0.000 0.901 138 T CB -0.112 68.758 68.868 0.004 0.000 1.112 138 T HN 0.329 nan 8.240 nan 0.000 0.535 139 L N 1.959 123.174 121.223 -0.014 0.000 2.331 139 L HA 0.640 4.980 4.340 -0.000 0.000 0.268 139 L C 0.719 177.574 176.870 -0.025 0.000 1.015 139 L CA -1.189 53.640 54.840 -0.020 0.000 0.807 139 L CB 1.705 43.746 42.059 -0.029 0.000 1.293 139 L HN 0.177 nan 8.230 nan 0.000 0.451 140 S N -0.572 115.112 115.700 -0.025 0.000 2.603 140 S HA 0.176 4.646 4.470 -0.000 0.000 0.268 140 S C 1.168 175.745 174.600 -0.039 0.000 1.317 140 S CA -0.190 57.994 58.200 -0.027 0.000 1.012 140 S CB 1.318 64.506 63.200 -0.021 0.000 0.926 140 S HN 0.806 nan 8.310 nan 0.000 0.539 141 G N 1.137 109.914 108.800 -0.038 0.000 2.469 141 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.220 141 G HA3 -0.096 3.863 3.960 -0.000 0.000 0.220 141 G C 1.303 176.168 174.900 -0.059 0.000 1.136 141 G CA 0.714 45.785 45.100 -0.049 0.000 0.759 141 G HN 1.010 nan 8.290 nan 0.000 0.562 142 G N 0.604 109.375 108.800 -0.049 0.000 2.421 142 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.216 142 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.216 142 G C 1.631 176.488 174.900 -0.071 0.000 1.171 142 G CA 1.092 46.161 45.100 -0.052 0.000 0.775 142 G HN 0.543 nan 8.290 nan 0.000 0.543 143 E N 0.167 120.328 120.200 -0.065 0.000 2.106 143 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 143 E C 2.659 179.181 176.600 -0.130 0.000 0.984 143 E CA 0.855 57.203 56.400 -0.086 0.000 0.806 143 E CB -0.134 29.534 29.700 -0.053 0.000 0.750 143 E HN 0.518 nan 8.360 nan 0.000 0.458 144 Q N 0.647 120.383 119.800 -0.107 0.000 2.124 144 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 144 Q C 1.391 177.297 176.000 -0.156 0.000 0.977 144 Q CA 0.766 56.496 55.803 -0.121 0.000 0.850 144 Q CB -0.041 28.640 28.738 -0.096 0.000 0.901 144 Q HN 0.101 nan 8.270 nan 0.000 0.429 148 A N 0.752 123.440 122.820 -0.219 0.000 1.908 148 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 148 A C 2.063 179.561 177.584 -0.142 0.000 1.181 148 A CA 2.413 54.350 52.037 -0.166 0.000 0.627 148 A CB -0.785 18.123 19.000 -0.154 0.000 0.818 148 A HN 0.495 nan 8.150 nan 0.000 0.445 149 I N -0.485 119.980 120.570 -0.174 0.000 2.315 149 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 149 I C 2.682 178.758 176.117 -0.068 0.000 1.117 149 I CA 1.029 62.273 61.300 -0.094 0.000 1.404 149 I CB -0.614 37.360 38.000 -0.043 0.000 1.071 149 I HN 0.405 nan 8.210 nan 0.000 0.419 150 G N 0.662 109.346 108.800 -0.193 0.000 2.418 150 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 150 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 150 G C 1.763 176.634 174.900 -0.048 0.000 1.158 150 G CA 0.669 45.717 45.100 -0.086 0.000 0.771 150 G HN 0.278 nan 8.290 nan 0.000 0.545 151 R N 0.577 121.035 120.500 -0.070 0.000 2.083 151 R HA -0.023 4.317 4.340 -0.000 0.000 0.237 151 R C 2.826 179.130 176.300 0.007 0.000 1.137 151 R CA 1.644 57.726 56.100 -0.030 0.000 0.951 151 R CB -0.429 29.852 30.300 -0.033 0.000 0.851 151 R HN 0.276 nan 8.270 nan 0.000 0.434 152 A N 1.335 124.157 122.820 0.003 0.000 1.933 152 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 152 A C 1.341 178.958 177.584 0.055 0.000 1.175 152 A CA 0.814 52.869 52.037 0.030 0.000 0.628 152 A CB -0.475 18.538 19.000 0.021 0.000 0.814 152 A HN 0.284 nan 8.150 nan 0.000 0.444 156 R N 1.507 122.043 120.500 0.060 0.000 3.146 156 R HA -0.099 4.241 4.340 -0.000 0.000 0.250 156 R C -2.674 173.665 176.300 0.064 0.000 0.912 156 R CA 0.756 56.897 56.100 0.067 0.000 0.633 156 R CB -1.623 28.699 30.300 0.037 0.000 1.180 156 R HN 0.447 nan 8.270 nan 0.000 0.464 157 P HA -0.038 nan 4.420 nan 0.000 0.266 157 P C -0.002 177.359 177.300 0.101 0.000 1.195 157 P CA 0.121 63.270 63.100 0.081 0.000 0.768 157 P CB 0.653 32.401 31.700 0.080 0.000 0.838 158 K N 1.207 121.691 120.400 0.140 0.000 2.314 158 K HA 0.196 4.516 4.320 -0.000 0.000 0.198 158 K C 0.347 177.074 176.600 0.211 0.000 1.045 158 K CA 0.478 56.879 56.287 0.190 0.000 0.988 158 K CB 0.299 33.001 32.500 0.336 0.000 0.783 158 K HN 0.357 nan 8.250 nan 0.000 0.484 159 L N 1.795 123.126 121.223 0.181 0.000 2.580 159 L HA 0.295 4.635 4.340 -0.000 0.000 0.266 159 L C -1.615 175.306 176.870 0.084 0.000 0.955 159 L CA -0.669 54.261 54.840 0.150 0.000 0.886 159 L CB 1.467 43.645 42.059 0.197 0.000 1.263 159 L HN -0.051 nan 8.230 nan 0.000 0.406 164 E N 2.372 122.575 120.200 0.005 0.000 2.197 164 E HA -0.189 4.161 4.350 -0.000 0.000 0.184 164 E C -1.771 174.805 176.600 -0.041 0.000 1.439 164 E CA 0.215 56.615 56.400 0.000 0.000 0.688 164 E CB -0.615 29.088 29.700 0.005 0.000 1.090 164 E HN 0.390 nan 8.360 nan 0.000 0.341 165 P HA -0.164 nan 4.420 nan 0.000 0.219 165 P C 1.378 178.573 177.300 -0.176 0.000 1.146 165 P CA 1.708 64.733 63.100 -0.126 0.000 0.808 165 P CB 0.148 31.756 31.700 -0.154 0.000 0.779 166 S N -2.275 113.306 115.700 -0.199 0.000 2.540 166 S HA 0.141 4.611 4.470 -0.000 0.000 0.218 166 S C 0.550 175.107 174.600 -0.072 0.000 0.977 166 S CA -0.471 57.617 58.200 -0.187 0.000 0.918 166 S CB -0.965 62.063 63.200 -0.286 0.000 0.806 166 S HN -0.070 nan 8.310 nan 0.000 0.496 167 L N 3.292 124.488 121.223 -0.046 0.000 2.601 167 L HA 0.423 4.763 4.340 -0.000 0.000 0.277 167 L C 1.333 178.190 176.870 -0.021 0.000 1.219 167 L CA 1.756 56.586 54.840 -0.017 0.000 0.915 167 L CB -0.581 41.470 42.059 -0.015 0.000 1.160 167 L HN 0.591 nan 8.230 nan 0.000 0.494 168 G N 3.767 112.562 108.800 -0.007 0.000 2.175 168 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.265 168 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.265 168 G C 0.324 175.216 174.900 -0.012 0.000 0.979 168 G CA 0.632 45.727 45.100 -0.008 0.000 0.663 168 G HN 0.610 nan 8.290 nan 0.000 0.533 169 L N 0.210 121.423 121.223 -0.017 0.000 2.421 169 L HA 0.689 5.029 4.340 -0.000 0.000 0.263 169 L C 1.248 178.116 176.870 -0.003 0.000 1.122 169 L CA -0.521 54.307 54.840 -0.019 0.000 0.804 169 L CB 1.114 43.150 42.059 -0.038 0.000 1.150 169 L HN 0.267 nan 8.230 nan 0.000 0.457 170 A N 2.227 125.046 122.820 -0.002 0.000 2.445 170 A HA 0.273 4.593 4.320 -0.000 0.000 0.242 170 A C -1.664 175.929 177.584 0.016 0.000 1.075 170 A CA -1.025 51.016 52.037 0.007 0.000 0.777 170 A CB -0.033 18.971 19.000 0.006 0.000 1.013 170 A HN 0.608 nan 8.150 nan 0.000 0.493 171 P HA -0.242 nan 4.420 nan 0.000 0.217 171 P C 1.461 178.786 177.300 0.041 0.000 1.158 171 P CA 1.525 64.647 63.100 0.038 0.000 0.887 171 P CB 0.006 31.726 31.700 0.033 0.000 0.792 172 I N -1.533 119.055 120.570 0.030 0.000 2.286 172 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 172 I C 1.748 177.882 176.117 0.028 0.000 1.115 172 I CA 1.670 62.988 61.300 0.030 0.000 1.392 172 I CB -0.917 37.096 38.000 0.022 0.000 1.065 172 I HN -0.173 nan 8.210 nan 0.000 0.418 173 L N -0.489 120.744 121.223 0.016 0.000 2.109 173 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 173 L C 2.679 179.540 176.870 -0.014 0.000 1.086 173 L CA 1.143 55.984 54.840 0.002 0.000 0.760 173 L CB -1.564 40.489 42.059 -0.011 0.000 0.910 173 L HN 0.116 nan 8.230 nan 0.000 0.437 174 V N -0.620 119.293 119.914 -0.002 0.000 2.287 174 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 174 V C 2.842 178.976 176.094 0.066 0.000 1.053 174 V CA 1.973 64.268 62.300 -0.008 0.000 1.027 174 V CB -0.606 31.265 31.823 0.080 0.000 0.646 174 V HN 0.483 nan 8.190 nan 0.000 0.447 175 S N -0.655 115.114 115.700 0.114 0.000 2.368 175 S HA -0.237 4.233 4.470 -0.000 0.000 0.225 175 S C 1.935 176.602 174.600 0.112 0.000 1.030 175 S CA 1.962 60.252 58.200 0.151 0.000 0.999 175 S CB -0.262 62.996 63.200 0.096 0.000 0.844 175 S HN 0.745 nan 8.310 nan 0.000 0.459 176 E N 0.070 120.302 120.200 0.055 0.000 2.152 176 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 176 E C 2.146 178.759 176.600 0.022 0.000 0.983 176 E CA 1.100 57.524 56.400 0.040 0.000 0.818 176 E CB -0.182 29.540 29.700 0.036 0.000 0.758 176 E HN 0.362 nan 8.360 nan 0.000 0.467 177 V N 0.937 120.824 119.914 -0.044 0.000 2.255 177 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 177 V C 1.959 177.974 176.094 -0.132 0.000 1.051 177 V CA 1.782 64.000 62.300 -0.137 0.000 1.018 177 V CB -0.501 31.117 31.823 -0.343 0.000 0.641 177 V HN 0.189 nan 8.190 nan 0.000 0.445 178 F N 0.453 120.420 119.950 0.029 0.000 2.234 178 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 178 F C 2.467 178.275 175.800 0.013 0.000 1.087 178 F CA 1.656 59.668 58.000 0.020 0.000 1.340 178 F CB -0.533 38.474 39.000 0.011 0.000 1.031 178 F HN 0.289 nan 8.300 nan 0.000 0.500 179 E N 0.029 120.333 120.200 0.174 0.000 2.106 179 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 179 E C 2.309 178.938 176.600 0.049 0.000 0.984 179 E CA 1.061 57.518 56.400 0.095 0.000 0.806 179 E CB -0.259 29.478 29.700 0.061 0.000 0.750 179 E HN 0.190 nan 8.360 nan 0.000 0.458 180 V N 1.040 120.962 119.914 0.014 0.000 2.427 180 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 180 V C 2.279 178.377 176.094 0.006 0.000 1.051 180 V CA 1.424 63.688 62.300 -0.060 0.000 1.048 180 V CB -0.264 31.496 31.823 -0.106 0.000 0.666 180 V HN 0.358 nan 8.190 nan 0.000 0.456 181 I N -0.473 120.138 120.570 0.068 0.000 2.264 181 I HA -0.326 3.844 4.170 -0.000 0.000 0.248 181 I C 2.526 178.716 176.117 0.122 0.000 1.111 181 I CA 1.919 63.284 61.300 0.109 0.000 1.382 181 I CB -0.273 37.822 38.000 0.158 0.000 1.060 181 I HN 0.410 nan 8.210 nan 0.000 0.418 182 Q N 1.116 120.984 119.800 0.113 0.000 2.079 182 Q HA -0.210 4.130 4.340 -0.000 0.000 0.200 182 Q C 2.156 178.221 176.000 0.108 0.000 0.974 182 Q CA 1.438 57.301 55.803 0.100 0.000 0.840 182 Q CB 0.140 28.923 28.738 0.074 0.000 0.898 182 Q HN 0.409 nan 8.270 nan 0.000 0.430 183 K N 0.096 120.553 120.400 0.094 0.000 2.097 183 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 183 K C 2.028 178.773 176.600 0.241 0.000 1.049 183 K CA 1.301 57.665 56.287 0.129 0.000 0.933 183 K CB -0.091 32.448 32.500 0.064 0.000 0.717 183 K HN 0.280 nan 8.250 nan 0.000 0.442 184 I N 1.374 122.074 120.570 0.217 0.000 2.179 184 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 184 I C 2.271 178.550 176.117 0.270 0.000 1.088 184 I CA 1.203 62.708 61.300 0.342 0.000 1.357 184 I CB -0.337 37.791 38.000 0.213 0.000 1.051 184 I HN 0.210 nan 8.210 nan 0.000 0.409 185 N N 0.874 119.688 118.700 0.191 0.000 2.223 185 N HA -0.219 4.521 4.740 -0.000 0.000 0.185 185 N C 1.846 177.435 175.510 0.132 0.000 1.016 185 N CA 1.311 54.458 53.050 0.163 0.000 0.863 185 N CB -0.034 38.565 38.487 0.188 0.000 0.983 185 N HN 0.311 nan 8.380 nan 0.000 0.429 186 Q N -0.573 119.305 119.800 0.131 0.000 2.364 186 Q HA -0.061 4.279 4.340 -0.000 0.000 0.209 186 Q C 0.747 176.771 176.000 0.040 0.000 0.977 186 Q CA 0.764 56.620 55.803 0.089 0.000 0.885 186 Q CB 0.142 28.934 28.738 0.090 0.000 0.941 186 Q HN 0.424 nan 8.270 nan 0.000 0.464 187 E N -1.164 119.057 120.200 0.035 0.000 2.489 187 E HA 0.046 4.396 4.350 -0.000 0.000 0.193 187 E C 1.118 177.666 176.600 -0.088 0.000 1.057 187 E CA 0.694 57.030 56.400 -0.108 0.000 0.866 187 E CB 0.959 30.465 29.700 -0.323 0.000 0.916 187 E HN 0.472 nan 8.360 nan 0.000 0.500 188 G N 0.814 109.608 108.800 -0.010 0.000 2.231 188 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.206 188 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.206 188 G C 0.532 175.445 174.900 0.021 0.000 0.996 188 G CA 0.101 45.196 45.100 -0.010 0.000 0.645 188 G HN 0.214 nan 8.290 nan 0.000 0.498 189 T N 2.935 117.525 114.554 0.059 0.000 2.853 189 T HA 0.451 4.801 4.350 -0.000 0.000 0.298 189 T C 0.580 175.335 174.700 0.092 0.000 0.978 189 T CA 0.952 63.106 62.100 0.089 0.000 1.152 189 T CB 1.113 70.068 68.868 0.145 0.000 0.914 189 T HN 0.259 nan 8.240 nan 0.000 0.539 190 T N 4.971 119.573 114.554 0.081 0.000 2.832 190 T HA 0.466 4.816 4.350 -0.000 0.000 0.296 190 T C 0.299 175.062 174.700 0.104 0.000 0.968 190 T CA -0.274 61.875 62.100 0.081 0.000 1.107 190 T CB 0.129 69.038 68.868 0.068 0.000 0.916 190 T HN 0.397 nan 8.240 nan 0.000 0.517 191 I N 3.256 123.896 120.570 0.116 0.000 2.608 191 I HA 0.431 4.601 4.170 -0.000 0.000 0.295 191 I C -1.077 175.113 176.117 0.122 0.000 1.049 191 I CA -1.119 60.253 61.300 0.120 0.000 1.063 191 I CB 2.135 40.216 38.000 0.135 0.000 1.248 191 I HN 0.313 nan 8.210 nan 0.000 0.424 192 L N 7.184 128.468 121.223 0.102 0.000 2.318 192 L HA 0.545 4.885 4.340 -0.000 0.000 0.277 192 L C -1.364 175.560 176.870 0.089 0.000 1.008 192 L CA -0.514 54.385 54.840 0.097 0.000 0.846 192 L CB 1.318 43.418 42.059 0.069 0.000 1.220 192 L HN 0.478 nan 8.230 nan 0.000 0.423 193 L N 6.219 127.507 121.223 0.109 0.000 2.287 193 L HA 0.641 4.980 4.340 -0.000 0.000 0.287 193 L C -1.049 175.878 176.870 0.096 0.000 1.022 193 L CA -0.199 54.706 54.840 0.108 0.000 0.814 193 L CB 1.710 43.859 42.059 0.149 0.000 1.217 193 L HN 0.369 nan 8.230 nan 0.000 0.420 194 V N 5.165 125.122 119.914 0.072 0.000 2.394 194 V HA 0.637 4.757 4.120 -0.000 0.000 0.282 194 V C -0.171 175.964 176.094 0.068 0.000 1.031 194 V CA -0.464 61.869 62.300 0.056 0.000 0.881 194 V CB 1.317 33.158 31.823 0.031 0.000 0.982 194 V HN 0.748 nan 8.190 nan 0.000 0.451 195 E N 2.532 122.775 120.200 0.072 0.000 2.390 195 E HA 0.284 4.634 4.350 -0.000 0.000 0.277 195 E C -0.107 176.535 176.600 0.071 0.000 0.939 195 E CA -0.481 55.976 56.400 0.095 0.000 0.769 195 E CB 2.632 32.440 29.700 0.178 0.000 1.251 195 E HN 0.664 nan 8.360 nan 0.000 0.450 196 Q N 1.430 121.280 119.800 0.084 0.000 2.373 196 Q HA 0.117 4.457 4.340 -0.000 0.000 0.210 196 Q C 0.137 176.196 176.000 0.098 0.000 0.913 196 Q CA 0.351 56.203 55.803 0.082 0.000 0.911 196 Q CB 0.243 29.026 28.738 0.074 0.000 1.040 196 Q HN 0.417 nan 8.270 nan 0.000 0.521 197 N N 0.273 119.047 118.700 0.124 0.000 2.739 197 N HA 0.146 4.886 4.740 -0.000 0.000 0.266 197 N C 0.571 176.128 175.510 0.078 0.000 1.168 197 N CA 0.151 53.281 53.050 0.133 0.000 1.055 197 N CB 0.698 39.325 38.487 0.234 0.000 1.393 197 N HN 0.343 nan 8.380 nan 0.000 0.514 198 A N 3.171 126.015 122.820 0.040 0.000 1.908 198 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 198 A C 1.899 179.435 177.584 -0.079 0.000 1.181 198 A CA 0.887 52.909 52.037 -0.026 0.000 0.627 198 A CB -0.451 18.540 19.000 -0.016 0.000 0.818 198 A HN 0.658 nan 8.150 nan 0.000 0.445 199 L N 0.137 121.324 121.223 -0.060 0.000 1.970 199 L HA -0.069 4.271 4.340 -0.000 0.000 0.212 199 L C 2.467 179.191 176.870 -0.243 0.000 1.071 199 L CA 2.587 57.362 54.840 -0.107 0.000 0.751 199 L CB -1.267 40.757 42.059 -0.058 0.000 0.889 199 L HN 0.307 nan 8.230 nan 0.000 0.432 200 G N -1.283 107.317 108.800 -0.334 0.000 2.440 200 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 200 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 200 G C 1.583 175.700 174.900 -1.305 0.000 1.154 200 G CA 1.025 45.579 45.100 -0.911 0.000 0.767 200 G HN 0.690 nan 8.290 nan 0.000 0.552 201 A N 0.597 122.985 122.820 -0.719 0.000 1.877 201 A HA 0.104 4.424 4.320 -0.000 0.000 0.216 201 A C 2.433 179.868 177.584 -0.248 0.000 1.186 201 A CA 1.305 53.141 52.037 -0.335 0.000 0.620 201 A CB -0.475 18.508 19.000 -0.028 0.000 0.822 201 A HN 0.342 nan 8.150 nan 0.000 0.443 202 L N -0.822 120.272 121.223 -0.214 0.000 2.201 202 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 202 L C 2.425 179.185 176.870 -0.182 0.000 1.105 202 L CA 1.392 56.132 54.840 -0.168 0.000 0.775 202 L CB -0.351 41.622 42.059 -0.144 0.000 0.913 202 L HN 0.374 nan 8.230 nan 0.000 0.440 203 K N -0.342 119.917 120.400 -0.236 0.000 2.211 203 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 203 K C 1.822 178.309 176.600 -0.188 0.000 1.050 203 K CA 1.428 57.594 56.287 -0.202 0.000 0.945 203 K CB 0.041 32.411 32.500 -0.217 0.000 0.732 203 K HN 0.350 nan 8.250 nan 0.000 0.451 204 V N -2.757 117.031 119.914 -0.211 0.000 3.565 204 V HA 0.308 4.428 4.120 -0.000 0.000 0.260 204 V C 0.787 176.790 176.094 -0.151 0.000 1.231 204 V CA -0.227 61.992 62.300 -0.136 0.000 1.100 204 V CB -0.103 31.699 31.823 -0.035 0.000 0.807 204 V HN 0.055 nan 8.190 nan 0.000 0.454 205 A N 0.088 122.830 122.820 -0.130 0.000 2.304 205 A HA 0.560 4.880 4.320 -0.000 0.000 0.271 205 A C 0.753 178.239 177.584 -0.164 0.000 1.091 205 A CA 0.241 52.227 52.037 -0.085 0.000 0.812 205 A CB 0.196 19.197 19.000 0.001 0.000 1.056 205 A HN 0.573 nan 8.150 nan 0.000 0.489 206 H N -1.198 117.910 119.070 0.063 0.000 2.431 206 H HA 0.212 4.768 4.556 -0.000 0.000 0.295 206 H C -0.537 174.862 175.328 0.119 0.000 1.038 206 H CA 1.705 57.799 56.048 0.077 0.000 1.360 206 H CB 0.155 29.972 29.762 0.092 0.000 1.433 206 H HN 0.641 nan 8.280 nan 0.000 0.536 207 Y N -0.297 120.056 120.300 0.088 0.000 2.562 207 Y HA 0.553 5.103 4.550 -0.000 0.000 0.345 207 Y C -0.275 175.592 175.900 -0.056 0.000 1.045 207 Y CA -0.835 57.252 58.100 -0.022 0.000 1.028 207 Y CB 2.013 40.460 38.460 -0.023 0.000 1.297 207 Y HN 0.108 nan 8.280 nan 0.000 0.463 208 G N 2.047 110.566 108.800 -0.468 0.000 2.619 208 G HA2 0.567 4.527 3.960 -0.000 0.000 0.296 208 G HA3 0.567 4.527 3.960 -0.000 0.000 0.296 208 G C -2.588 172.036 174.900 -0.460 0.000 1.334 208 G CA -0.651 44.290 45.100 -0.265 0.000 0.934 208 G HN 0.453 nan 8.290 nan 0.000 0.476 209 Y N -0.236 120.021 120.300 -0.072 0.000 2.406 209 Y HA 0.469 5.019 4.550 -0.000 0.000 0.340 209 Y C -0.125 175.712 175.900 -0.105 0.000 0.975 209 Y CA -0.807 57.262 58.100 -0.052 0.000 1.056 209 Y CB 2.847 41.322 38.460 0.025 0.000 1.210 209 Y HN 0.338 nan 8.280 nan 0.000 0.448 210 V N 5.308 125.228 119.914 0.010 0.000 2.333 210 V HA 0.264 4.384 4.120 -0.000 0.000 0.274 210 V C -0.580 175.499 176.094 -0.025 0.000 1.028 210 V CA -0.596 61.644 62.300 -0.101 0.000 0.851 210 V CB 1.058 32.787 31.823 -0.156 0.000 1.000 210 V HN 0.516 nan 8.190 nan 0.000 0.456 211 L N 5.688 126.890 121.223 -0.035 0.000 2.275 211 L HA 0.553 4.893 4.340 -0.000 0.000 0.288 211 L C -0.022 176.862 176.870 0.023 0.000 1.046 211 L CA 0.510 55.348 54.840 -0.004 0.000 0.805 211 L CB 0.956 43.008 42.059 -0.011 0.000 1.193 211 L HN 0.661 nan 8.230 nan 0.000 0.426 212 E N 3.432 123.652 120.200 0.033 0.000 2.244 212 E HA 0.279 4.629 4.350 -0.000 0.000 0.260 212 E C -0.669 175.938 176.600 0.011 0.000 0.884 212 E CA -0.532 55.902 56.400 0.057 0.000 0.777 212 E CB 1.422 31.175 29.700 0.088 0.000 1.197 212 E HN 0.638 nan 8.360 nan 0.000 0.416 213 T N 2.169 116.725 114.554 0.004 0.000 3.626 213 T HA -0.218 4.132 4.350 -0.000 0.000 0.393 213 T C 0.948 175.602 174.700 -0.076 0.000 0.765 213 T CA 1.074 63.157 62.100 -0.029 0.000 2.006 213 T CB -1.303 67.551 68.868 -0.025 0.000 1.739 213 T HN 1.106 nan 8.240 nan 0.000 0.720 214 G N 0.188 108.939 108.800 -0.082 0.000 2.168 214 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.263 214 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.263 214 G C -0.197 174.611 174.900 -0.152 0.000 0.977 214 G CA 0.800 45.815 45.100 -0.142 0.000 0.659 214 G HN 0.818 nan 8.290 nan 0.000 0.533 215 Q N -0.627 119.117 119.800 -0.094 0.000 2.397 215 Q HA 0.594 4.934 4.340 -0.000 0.000 0.275 215 Q C -0.445 175.539 176.000 -0.026 0.000 1.090 215 Q CA -1.186 54.572 55.803 -0.075 0.000 0.809 215 Q CB 1.983 30.683 28.738 -0.063 0.000 1.362 215 Q HN 0.146 nan 8.270 nan 0.000 0.431 216 I N 2.908 123.474 120.570 -0.006 0.000 2.337 216 I HA 0.004 4.174 4.170 -0.000 0.000 0.291 216 I C 1.232 177.375 176.117 0.043 0.000 1.046 216 I CA 0.193 61.520 61.300 0.044 0.000 1.324 216 I CB 0.801 38.866 38.000 0.108 0.000 1.409 216 I HN 0.611 nan 8.210 nan 0.000 0.494 217 V N 5.347 125.285 119.914 0.039 0.000 3.590 217 V HA 0.329 4.448 4.120 -0.000 0.000 0.265 217 V C 0.230 176.340 176.094 0.027 0.000 1.239 217 V CA 0.277 62.598 62.300 0.035 0.000 1.117 217 V CB 0.425 32.274 31.823 0.044 0.000 0.818 217 V HN 0.537 nan 8.190 nan 0.000 0.451 218 L N 1.308 122.543 121.223 0.018 0.000 2.612 218 L HA 0.694 5.034 4.340 -0.000 0.000 0.256 218 L C -1.319 175.511 176.870 -0.066 0.000 0.949 218 L CA -0.368 54.460 54.840 -0.021 0.000 0.867 218 L CB 2.211 44.249 42.059 -0.034 0.000 1.417 218 L HN 0.634 nan 8.230 nan 0.000 0.414 219 E N 2.730 122.845 120.200 -0.142 0.000 2.430 219 E HA 0.912 5.262 4.350 -0.000 0.000 0.279 219 E C -0.737 175.569 176.600 -0.490 0.000 1.003 219 E CA -0.658 55.522 56.400 -0.368 0.000 0.801 219 E CB 2.332 31.852 29.700 -0.301 0.000 1.313 219 E HN 1.045 nan 8.360 nan 0.000 0.459 220 G N 0.729 108.876 108.800 -1.089 0.000 2.352 220 G HA2 0.103 4.063 3.960 -0.000 0.000 0.302 220 G HA3 0.103 4.063 3.960 -0.000 0.000 0.302 220 G C -1.478 172.756 174.900 -1.110 0.000 1.370 220 G CA -0.706 43.818 45.100 -0.960 0.000 0.918 220 G HN 0.630 nan 8.290 nan 0.000 0.610 221 K N 0.290 120.414 120.400 -0.460 0.000 2.530 221 K HA 0.339 4.659 4.320 -0.000 0.000 0.280 221 K C 1.705 178.164 176.600 -0.235 0.000 1.004 221 K CA 0.932 57.107 56.287 -0.187 0.000 1.071 221 K CB 0.708 33.191 32.500 -0.029 0.000 0.876 221 K HN 1.049 nan 8.250 nan 0.000 0.487 222 A N 3.426 126.145 122.820 -0.168 0.000 1.892 222 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 222 A C 2.116 179.624 177.584 -0.127 0.000 1.188 222 A CA 2.293 54.236 52.037 -0.158 0.000 0.631 222 A CB -1.030 17.900 19.000 -0.116 0.000 0.822 222 A HN 0.971 nan 8.150 nan 0.000 0.447 223 S N -0.168 115.476 115.700 -0.094 0.000 2.383 223 S HA -0.229 4.241 4.470 -0.000 0.000 0.229 223 S C 1.670 176.225 174.600 -0.076 0.000 1.030 223 S CA 1.597 59.752 58.200 -0.076 0.000 1.002 223 S CB -0.509 62.659 63.200 -0.053 0.000 0.829 223 S HN 0.688 nan 8.310 nan 0.000 0.467 224 E N 1.125 121.274 120.200 -0.086 0.000 2.107 224 E HA 0.062 4.412 4.350 -0.000 0.000 0.191 224 E C 2.051 178.594 176.600 -0.095 0.000 0.982 224 E CA 1.026 57.377 56.400 -0.082 0.000 0.809 224 E CB -0.311 29.338 29.700 -0.085 0.000 0.756 224 E HN 0.516 nan 8.360 nan 0.000 0.459 225 L N 0.629 121.773 121.223 -0.131 0.000 2.131 225 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 225 L C 2.301 179.120 176.870 -0.084 0.000 1.092 225 L CA 0.727 55.491 54.840 -0.126 0.000 0.759 225 L CB -0.285 41.667 42.059 -0.178 0.000 0.903 225 L HN 0.191 nan 8.230 nan 0.000 0.435 226 L N -0.595 120.579 121.223 -0.082 0.000 2.275 226 L HA -0.178 4.162 4.340 -0.000 0.000 0.215 226 L C 1.516 178.361 176.870 -0.042 0.000 1.119 226 L CA 0.848 55.652 54.840 -0.060 0.000 0.790 226 L CB -0.296 41.723 42.059 -0.067 0.000 0.919 226 L HN 0.269 nan 8.230 nan 0.000 0.443 227 D N -0.950 119.424 120.400 -0.044 0.000 2.349 227 D HA -0.009 4.631 4.640 -0.000 0.000 0.214 227 D C 0.562 176.846 176.300 -0.027 0.000 1.063 227 D CA 0.141 54.121 54.000 -0.032 0.000 0.847 227 D CB 0.085 40.866 40.800 -0.033 0.000 0.933 227 D HN 0.207 nan 8.370 nan 0.000 0.513 228 N N 2.054 120.736 118.700 -0.030 0.000 2.470 228 N HA -0.039 4.701 4.740 -0.000 0.000 0.268 228 N C 0.318 175.824 175.510 -0.006 0.000 1.136 228 N CA -0.040 52.997 53.050 -0.021 0.000 0.961 228 N CB 1.429 39.899 38.487 -0.029 0.000 1.067 228 N HN -0.137 nan 8.380 nan 0.000 0.468 232 R N 1.192 121.725 120.500 0.054 0.000 2.096 232 R HA -0.177 4.163 4.340 -0.000 0.000 0.240 232 R C 2.087 178.396 176.300 0.015 0.000 1.139 232 R CA 2.217 58.334 56.100 0.029 0.000 0.952 232 R CB -0.286 30.018 30.300 0.007 0.000 0.854 232 R HN 0.507 nan 8.270 nan 0.000 0.436 233 K N -0.112 120.288 120.400 -0.000 0.000 2.062 233 K HA -0.000 4.320 4.320 -0.000 0.000 0.205 233 K C 2.126 178.682 176.600 -0.074 0.000 1.051 233 K CA 1.226 57.496 56.287 -0.029 0.000 0.941 233 K CB -0.010 32.473 32.500 -0.029 0.000 0.719 233 K HN 0.152 nan 8.250 nan 0.000 0.440 234 A N -0.097 122.658 122.820 -0.108 0.000 1.975 234 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 234 A C 1.243 178.508 177.584 -0.531 0.000 1.170 234 A CA 1.044 52.885 52.037 -0.326 0.000 0.656 234 A CB -0.189 18.572 19.000 -0.399 0.000 0.821 234 A HN 0.293 nan 8.150 nan 0.000 0.449 235 Y N -1.645 118.646 120.300 -0.014 0.000 2.453 235 Y HA 0.391 4.941 4.550 -0.000 0.000 0.247 235 Y C 1.247 177.138 175.900 -0.015 0.000 1.124 235 Y CA -0.019 58.074 58.100 -0.013 0.000 1.243 235 Y CB 0.587 39.038 38.460 -0.015 0.000 1.213 235 Y HN 0.100 nan 8.280 nan 0.000 0.523 236 L N -1.251 120.023 121.223 0.086 0.000 2.966 236 L HA 0.450 4.790 4.340 -0.000 0.000 0.262 236 L C 0.867 177.745 176.870 0.014 0.000 1.165 236 L CA 0.248 55.116 54.840 0.047 0.000 0.978 236 L CB 0.599 42.679 42.059 0.036 0.000 1.337 236 L HN 0.190 nan 8.230 nan 0.000 0.563 237 G N 1.563 110.361 108.800 -0.004 0.000 2.385 237 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.294 237 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.294 237 G C -0.037 174.856 174.900 -0.012 0.000 1.070 237 G CA 0.232 45.323 45.100 -0.015 0.000 1.172 237 G HN 0.126 nan 8.290 nan 0.000 0.516 238 V N -0.086 119.819 119.914 -0.014 0.000 2.778 238 V HA 0.662 4.782 4.120 -0.000 0.000 0.356 238 V C 1.032 177.117 176.094 -0.015 0.000 1.283 238 V CA 0.260 62.553 62.300 -0.012 0.000 1.247 238 V CB 0.077 31.895 31.823 -0.008 0.000 1.408 238 V HN 1.219 nan 8.190 nan 0.000 0.620 239 A N 0.000 122.809 122.820 -0.019 0.000 2.254 239 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 239 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 239 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 239 A HN 0.000 nan 8.150 nan 0.000 0.486