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 3oby_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIVEENLRD NEGEIKLIPE TLDDLWHLRF IIEKGDVVFA TTKXXXXXXX DATA SEQUENCE XXXXXXXXVT VRLGIEVEKV EFHRFANRLR VSGKIVAGXX XXGYHTLNIT DATA SEQUENCE VGKELSIIKK WKPEQLERLR RAVEDSNRPE IVMLTIEEGY AVAGVLRQWG DATA SEQUENCE VEEIFEERMX XXXXXXXSRK EFFGEVAAKL ESFDFKYLIV AGPGFAKNDF DATA SEQUENCE LDFLKERYPE MAKNAVVVDV SSVGSRGFIE ILKRRVVDKI VGEVRLAEEA DATA SEQUENCE EYIDRLLEGI AKGERVAYGL DEVREAHNYR AIEVLLVADE FLLEEREKWD DATA SEQUENCE VDGLLREVEE SGGKVVIMST EFEPGKRLMS LGGIAALLRF NVKG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.649 32.600 0.082 0.000 1.302 2 Q N 4.421 124.244 119.800 0.037 0.000 2.293 2 Q HA 0.681 5.020 4.340 -0.001 0.000 0.261 2 Q C -0.835 175.176 176.000 0.018 0.000 0.960 2 Q CA -0.818 54.999 55.803 0.023 0.000 0.882 2 Q CB 2.071 30.820 28.738 0.019 0.000 1.275 2 Q HN 0.604 nan 8.270 nan 0.000 0.445 3 I N 3.773 124.345 120.570 0.004 0.000 2.337 3 I HA 0.059 4.228 4.170 -0.001 0.000 0.285 3 I C 1.086 177.197 176.117 -0.009 0.000 1.041 3 I CA -0.055 61.239 61.300 -0.010 0.000 1.199 3 I CB 0.824 38.804 38.000 -0.033 0.000 1.370 3 I HN 0.547 nan 8.210 nan 0.000 0.470 4 V N 5.527 125.440 119.914 -0.001 0.000 2.358 4 V HA -0.131 3.989 4.120 -0.001 0.000 0.246 4 V C 0.869 176.958 176.094 -0.008 0.000 1.047 4 V CA 1.529 63.829 62.300 0.000 0.000 1.035 4 V CB -0.561 31.267 31.823 0.007 0.000 0.658 4 V HN 0.935 nan 8.190 nan 0.000 0.452 5 E N -0.011 120.178 120.200 -0.017 0.000 2.392 5 E HA 0.520 4.870 4.350 -0.001 0.000 0.281 5 E C -1.555 175.019 176.600 -0.044 0.000 1.088 5 E CA -0.962 55.422 56.400 -0.027 0.000 0.850 5 E CB 1.590 31.278 29.700 -0.019 0.000 1.267 5 E HN 0.374 nan 8.360 nan 0.000 0.438 6 E N 0.856 121.023 120.200 -0.055 0.000 2.392 6 E HA 0.485 4.834 4.350 -0.001 0.000 0.279 6 E C -1.163 175.403 176.600 -0.056 0.000 0.964 6 E CA -0.949 55.405 56.400 -0.078 0.000 0.777 6 E CB 1.085 30.698 29.700 -0.144 0.000 1.249 6 E HN 0.573 nan 8.360 nan 0.000 0.449 7 N N 1.937 120.612 118.700 -0.042 0.000 2.536 7 N HA 0.198 4.938 4.740 -0.001 0.000 0.286 7 N C -1.181 174.322 175.510 -0.011 0.000 1.577 7 N CA -0.491 52.545 53.050 -0.023 0.000 0.883 7 N CB 0.120 38.602 38.487 -0.010 0.000 1.390 7 N HN 0.345 nan 8.380 nan 0.000 0.491 8 L N 1.090 122.291 121.223 -0.038 0.000 2.499 8 L HA 0.213 4.552 4.340 -0.001 0.000 0.273 8 L C 0.706 177.578 176.870 0.003 0.000 1.195 8 L CA 0.775 55.606 54.840 -0.016 0.000 0.882 8 L CB 0.083 42.090 42.059 -0.086 0.000 1.133 8 L HN 0.422 nan 8.230 nan 0.000 0.483 9 R N 2.944 123.463 120.500 0.032 0.000 2.483 9 R HA 0.302 4.642 4.340 -0.001 0.000 0.303 9 R C -0.945 175.380 176.300 0.043 0.000 0.987 9 R CA -0.410 55.707 56.100 0.028 0.000 0.881 9 R CB 0.719 31.035 30.300 0.026 0.000 1.177 9 R HN 0.688 nan 8.270 nan 0.000 0.451 10 D N 4.290 124.711 120.400 0.035 0.000 2.699 10 D HA -0.233 4.407 4.640 -0.001 0.000 0.239 10 D C -0.519 175.821 176.300 0.067 0.000 1.136 10 D CA 1.215 55.240 54.000 0.042 0.000 0.668 10 D CB -0.620 40.202 40.800 0.038 0.000 1.060 10 D HN 0.916 nan 8.370 nan 0.000 0.429 11 N N -0.800 117.944 118.700 0.072 0.000 2.765 11 N HA -0.260 4.479 4.740 -0.001 0.000 0.248 11 N C 0.182 175.833 175.510 0.235 0.000 1.063 11 N CA 1.885 55.010 53.050 0.124 0.000 0.862 11 N CB -0.470 38.093 38.487 0.126 0.000 1.145 11 N HN 0.796 nan 8.380 nan 0.000 0.581 12 E N -0.381 119.932 120.200 0.188 0.000 2.222 12 E HA 0.617 4.967 4.350 -0.001 0.000 0.267 12 E C 0.359 177.083 176.600 0.207 0.000 0.884 12 E CA -0.083 56.456 56.400 0.233 0.000 0.764 12 E CB 1.754 31.530 29.700 0.127 0.000 1.169 12 E HN 0.259 nan 8.360 nan 0.000 0.413 13 G N 2.777 111.748 108.800 0.286 0.000 2.351 13 G HA2 0.022 3.982 3.960 -0.001 0.000 0.279 13 G HA3 0.022 3.982 3.960 -0.001 0.000 0.279 13 G C -1.530 173.554 174.900 0.306 0.000 1.297 13 G CA -0.519 44.705 45.100 0.207 0.000 0.886 13 G HN 0.627 nan 8.290 nan 0.000 0.493 14 E N -0.572 119.740 120.200 0.186 0.000 2.191 14 E HA 0.675 5.024 4.350 -0.001 0.000 0.274 14 E C -0.890 175.780 176.600 0.116 0.000 0.948 14 E CA -0.877 55.643 56.400 0.201 0.000 0.802 14 E CB 1.405 31.168 29.700 0.105 0.000 1.137 14 E HN 0.447 nan 8.360 nan 0.000 0.397 15 I N 4.032 124.705 120.570 0.171 0.000 2.447 15 I HA 0.279 4.449 4.170 -0.001 0.000 0.287 15 I C -0.418 175.751 176.117 0.087 0.000 1.023 15 I CA -0.853 60.456 61.300 0.015 0.000 1.083 15 I CB 1.830 39.704 38.000 -0.211 0.000 1.245 15 I HN 0.459 nan 8.210 nan 0.000 0.434 16 K N 7.887 128.308 120.400 0.036 0.000 2.263 16 K HA 0.680 4.999 4.320 -0.001 0.000 0.272 16 K C -1.449 175.173 176.600 0.036 0.000 1.033 16 K CA -0.461 55.855 56.287 0.049 0.000 0.884 16 K CB 0.889 33.404 32.500 0.024 0.000 1.107 16 K HN 0.517 nan 8.250 nan 0.000 0.460 17 L N 1.960 123.218 121.223 0.058 0.000 2.397 17 L HA 0.685 5.024 4.340 -0.001 0.000 0.251 17 L C -0.971 175.933 176.870 0.057 0.000 1.064 17 L CA -1.035 53.835 54.840 0.050 0.000 0.859 17 L CB 0.932 43.024 42.059 0.055 0.000 1.468 17 L HN 0.441 nan 8.230 nan 0.000 0.411 18 I N 1.284 121.886 120.570 0.052 0.000 2.512 18 I HA 0.445 4.614 4.170 -0.001 0.000 0.287 18 I C -2.587 173.567 176.117 0.062 0.000 1.069 18 I CA -1.520 59.812 61.300 0.053 0.000 1.056 18 I CB 2.594 40.619 38.000 0.041 0.000 1.229 18 I HN 0.467 nan 8.210 nan 0.000 0.429 19 P HA 0.232 nan 4.420 nan 0.000 0.281 19 P C -0.491 176.854 177.300 0.075 0.000 1.252 19 P CA -0.080 63.073 63.100 0.088 0.000 0.778 19 P CB 1.337 33.096 31.700 0.099 0.000 0.895 20 E N 0.727 120.973 120.200 0.077 0.000 2.511 20 E HA 0.091 4.441 4.350 -0.001 0.000 0.209 20 E C 0.447 177.089 176.600 0.070 0.000 0.986 20 E CA 0.197 56.633 56.400 0.061 0.000 0.974 20 E CB 0.620 30.347 29.700 0.045 0.000 1.030 20 E HN 0.582 nan 8.360 nan 0.000 0.490 21 T N -3.337 111.272 114.554 0.091 0.000 2.864 21 T HA 0.347 4.697 4.350 -0.001 0.000 0.299 21 T C 0.748 175.517 174.700 0.114 0.000 1.166 21 T CA -0.792 61.366 62.100 0.096 0.000 1.007 21 T CB 1.013 69.935 68.868 0.091 0.000 1.219 21 T HN -0.091 nan 8.240 nan 0.000 0.506 22 L N 0.383 121.668 121.223 0.104 0.000 2.191 22 L HA -0.026 4.314 4.340 -0.001 0.000 0.212 22 L C 1.936 178.885 176.870 0.131 0.000 1.103 22 L CA 1.233 56.137 54.840 0.106 0.000 0.769 22 L CB -0.656 41.443 42.059 0.066 0.000 0.908 22 L HN 0.687 nan 8.230 nan 0.000 0.438 23 D N 0.241 120.703 120.400 0.104 0.000 2.084 23 D HA -0.181 4.458 4.640 -0.001 0.000 0.194 23 D C 1.807 178.241 176.300 0.223 0.000 0.990 23 D CA 1.232 55.293 54.000 0.101 0.000 0.826 23 D CB -0.201 40.677 40.800 0.129 0.000 0.971 23 D HN 0.230 nan 8.370 nan 0.000 0.453 24 D N 0.020 120.569 120.400 0.249 0.000 2.092 24 D HA -0.133 4.507 4.640 -0.001 0.000 0.193 24 D C 2.142 178.596 176.300 0.256 0.000 0.994 24 D CA 0.422 54.589 54.000 0.278 0.000 0.828 24 D CB -0.497 40.415 40.800 0.188 0.000 0.963 24 D HN 0.072 nan 8.370 nan 0.000 0.450 25 L N -0.268 121.082 121.223 0.211 0.000 2.042 25 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 25 L C 2.113 179.145 176.870 0.271 0.000 1.076 25 L CA 1.564 56.524 54.840 0.199 0.000 0.749 25 L CB -0.613 41.556 42.059 0.185 0.000 0.893 25 L HN 0.214 nan 8.230 nan 0.000 0.432 26 W N -0.675 120.711 121.300 0.144 0.000 2.381 26 W HA -0.199 4.461 4.660 -0.001 0.000 0.301 26 W C 2.672 179.319 176.519 0.213 0.000 1.205 26 W CA 1.903 59.378 57.345 0.217 0.000 1.285 26 W CB -0.179 29.285 29.460 0.005 0.000 1.133 26 W HN 0.273 nan 8.180 nan 0.000 0.521 27 H N -0.080 119.217 119.070 0.377 0.000 2.357 27 H HA -0.085 4.471 4.556 -0.001 0.000 0.301 27 H C 2.338 177.693 175.328 0.045 0.000 1.082 27 H CA 1.897 58.071 56.048 0.209 0.000 1.342 27 H CB -0.875 29.063 29.762 0.294 0.000 1.389 27 H HN 0.226 nan 8.280 nan 0.000 0.511 28 L N 0.538 121.857 121.223 0.160 0.000 2.079 28 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 28 L C 2.835 179.620 176.870 -0.142 0.000 1.081 28 L CA 0.950 55.817 54.840 0.046 0.000 0.752 28 L CB -0.327 41.764 42.059 0.054 0.000 0.896 28 L HN 0.125 nan 8.230 nan 0.000 0.433 29 R N 0.351 120.649 120.500 -0.337 0.000 2.127 29 R HA -0.181 4.159 4.340 -0.001 0.000 0.238 29 R C 1.803 177.591 176.300 -0.853 0.000 1.134 29 R CA 1.784 57.437 56.100 -0.745 0.000 0.975 29 R CB -0.248 29.279 30.300 -1.289 0.000 0.865 29 R HN 0.297 nan 8.270 nan 0.000 0.447 30 F N -0.707 119.045 119.950 -0.331 0.000 2.731 30 F HA 0.140 4.667 4.527 -0.000 0.000 0.298 30 F C 1.949 177.658 175.800 -0.152 0.000 1.106 30 F CA -0.221 57.621 58.000 -0.263 0.000 1.329 30 F CB 0.115 38.922 39.000 -0.322 0.000 1.100 30 F HN -0.122 nan 8.300 nan 0.000 0.592 31 I N 0.286 120.862 120.570 0.009 0.000 2.235 31 I HA -0.064 4.106 4.170 -0.001 0.000 0.241 31 I C 1.103 177.158 176.117 -0.103 0.000 1.085 31 I CA 0.725 62.033 61.300 0.013 0.000 1.378 31 I CB -0.673 37.390 38.000 0.105 0.000 1.076 31 I HN -0.159 nan 8.210 nan 0.000 0.415 32 I N 1.915 122.408 120.570 -0.128 0.000 2.598 32 I HA -0.050 4.120 4.170 -0.001 0.000 0.284 32 I C 0.291 176.302 176.117 -0.176 0.000 1.140 32 I CA 0.566 61.767 61.300 -0.166 0.000 1.420 32 I CB 0.238 38.147 38.000 -0.152 0.000 1.387 32 I HN 0.205 nan 8.210 nan 0.000 0.553 33 E N 5.506 125.602 120.200 -0.172 0.000 2.336 33 E HA 0.384 4.734 4.350 -0.001 0.000 0.267 33 E C -0.992 175.533 176.600 -0.125 0.000 0.906 33 E CA -1.183 55.132 56.400 -0.142 0.000 0.781 33 E CB 1.750 31.373 29.700 -0.129 0.000 1.261 33 E HN 0.377 nan 8.360 nan 0.000 0.436 34 K N 0.581 120.920 120.400 -0.102 0.000 2.436 34 K HA 0.205 4.525 4.320 -0.001 0.000 0.282 34 K C 0.614 177.167 176.600 -0.078 0.000 1.044 34 K CA 0.979 57.216 56.287 -0.083 0.000 1.028 34 K CB 0.407 32.868 32.500 -0.065 0.000 0.919 34 K HN 0.825 nan 8.250 nan 0.000 0.474 35 G N 2.883 111.637 108.800 -0.077 0.000 2.428 35 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.199 35 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.199 35 G C 0.000 174.849 174.900 -0.085 0.000 1.005 35 G CA -0.474 44.583 45.100 -0.072 0.000 0.671 35 G HN 0.601 nan 8.290 nan 0.000 0.485 36 D N 0.016 120.351 120.400 -0.109 0.000 2.380 36 D HA 0.519 5.159 4.640 -0.001 0.000 0.254 36 D C 0.373 176.620 176.300 -0.088 0.000 1.288 36 D CA 0.252 54.180 54.000 -0.121 0.000 1.008 36 D CB 1.276 41.972 40.800 -0.173 0.000 1.099 36 D HN 0.269 nan 8.370 nan 0.000 0.537 37 V N 0.575 120.453 119.914 -0.060 0.000 2.531 37 V HA 0.335 4.454 4.120 -0.001 0.000 0.301 37 V C -0.265 175.826 176.094 -0.005 0.000 1.034 37 V CA -0.734 61.538 62.300 -0.046 0.000 0.865 37 V CB 2.034 33.865 31.823 0.013 0.000 0.995 37 V HN 0.207 nan 8.190 nan 0.000 0.424 38 V N 5.115 124.983 119.914 -0.077 0.000 2.540 38 V HA 0.563 4.682 4.120 -0.001 0.000 0.302 38 V C -0.884 175.149 176.094 -0.103 0.000 1.035 38 V CA -0.556 61.736 62.300 -0.014 0.000 0.873 38 V CB 1.805 33.609 31.823 -0.031 0.000 0.992 38 V HN 0.672 nan 8.190 nan 0.000 0.428 39 F N 2.865 122.829 119.950 0.024 0.000 2.458 39 F HA 0.857 5.383 4.527 -0.000 0.000 0.336 39 F C 0.394 176.212 175.800 0.030 0.000 1.114 39 F CA -0.163 57.851 58.000 0.025 0.000 0.987 39 F CB 2.071 41.085 39.000 0.023 0.000 1.130 39 F HN 0.655 nan 8.300 nan 0.000 0.458 40 A N 0.993 123.927 122.820 0.189 0.000 2.608 40 A HA 0.630 4.949 4.320 -0.001 0.000 0.292 40 A C -0.679 176.975 177.584 0.116 0.000 1.066 40 A CA -0.780 51.337 52.037 0.133 0.000 0.676 40 A CB 0.967 20.019 19.000 0.088 0.000 1.277 40 A HN 0.668 nan 8.150 nan 0.000 0.413 41 T N -0.727 113.883 114.554 0.094 0.000 2.897 41 T HA 0.664 5.014 4.350 -0.001 0.000 0.294 41 T C 0.160 174.910 174.700 0.083 0.000 1.004 41 T CA 0.407 62.555 62.100 0.079 0.000 1.106 41 T CB 1.278 70.183 68.868 0.061 0.000 0.949 41 T HN 1.423 nan 8.240 nan 0.000 0.520 42 T N 0.991 115.598 114.554 0.089 0.000 2.647 42 T HA 0.684 5.033 4.350 -0.001 0.000 0.295 42 T C -1.611 173.156 174.700 0.112 0.000 1.126 42 T CA -0.840 61.340 62.100 0.134 0.000 1.040 42 T CB 1.350 70.404 68.868 0.310 0.000 1.472 42 T HN 0.857 nan 8.240 nan 0.000 0.500 60 T N -0.740 113.828 114.554 0.022 0.000 2.680 60 T HA 0.490 4.840 4.350 -0.001 0.000 0.314 60 T C 0.857 175.568 174.700 0.018 0.000 1.045 60 T CA 0.594 62.710 62.100 0.027 0.000 1.025 60 T CB 2.550 71.439 68.868 0.035 0.000 1.000 60 T HN 1.292 nan 8.240 nan 0.000 0.535 61 V N -0.781 119.143 119.914 0.017 0.000 3.363 61 V HA 0.382 4.501 4.120 -0.001 0.000 0.270 61 V C 0.374 176.484 176.094 0.027 0.000 1.667 61 V CA 0.229 62.535 62.300 0.009 0.000 1.034 61 V CB -0.747 31.063 31.823 -0.021 0.000 0.857 61 V HN 1.142 nan 8.190 nan 0.000 0.410 62 R N 0.791 121.317 120.500 0.045 0.000 2.331 62 R HA -0.150 4.190 4.340 -0.001 0.000 0.335 62 R C -1.508 174.861 176.300 0.115 0.000 1.089 62 R CA 0.419 56.577 56.100 0.097 0.000 0.921 62 R CB -1.133 29.238 30.300 0.117 0.000 2.657 62 R HN 0.423 nan 8.270 nan 0.000 0.496 63 L N 2.183 123.427 121.223 0.036 0.000 2.397 63 L HA 0.819 5.159 4.340 -0.001 0.000 0.266 63 L C 1.242 177.931 176.870 -0.302 0.000 1.040 63 L CA 0.472 55.266 54.840 -0.078 0.000 0.800 63 L CB 1.470 43.416 42.059 -0.187 0.000 1.324 63 L HN 0.603 nan 8.230 nan 0.000 0.469 64 G N 0.081 108.493 108.800 -0.646 0.000 2.617 64 G HA2 0.686 4.645 3.960 -0.001 0.000 0.306 64 G HA3 0.686 4.645 3.960 -0.001 0.000 0.306 64 G C -1.553 172.987 174.900 -0.600 0.000 1.360 64 G CA -0.263 44.031 45.100 -1.344 0.000 0.983 64 G HN 0.517 nan 8.290 nan 0.000 0.496 65 I N -1.587 118.722 120.570 -0.436 0.000 2.647 65 I HA 0.609 4.779 4.170 -0.001 0.000 0.295 65 I C -0.337 175.666 176.117 -0.191 0.000 1.078 65 I CA -1.295 59.860 61.300 -0.242 0.000 1.048 65 I CB 2.680 40.602 38.000 -0.131 0.000 1.239 65 I HN 0.488 nan 8.210 nan 0.000 0.421 66 E N 4.996 125.104 120.200 -0.154 0.000 1.941 66 E HA 0.326 4.675 4.350 -0.001 0.000 0.275 66 E C -0.801 175.748 176.600 -0.085 0.000 1.113 66 E CA -0.707 55.626 56.400 -0.111 0.000 0.878 66 E CB 0.758 30.399 29.700 -0.099 0.000 1.070 66 E HN 0.631 nan 8.360 nan 0.000 0.399 67 V N 5.243 125.106 119.914 -0.086 0.000 2.717 67 V HA -0.183 3.936 4.120 -0.001 0.000 0.302 67 V C 0.964 177.025 176.094 -0.056 0.000 1.097 67 V CA 1.260 63.514 62.300 -0.075 0.000 1.262 67 V CB 0.078 31.845 31.823 -0.095 0.000 0.846 67 V HN 0.816 nan 8.190 nan 0.000 0.485 68 E N 3.233 123.411 120.200 -0.036 0.000 2.514 68 E HA 0.258 4.607 4.350 -0.001 0.000 0.215 68 E C 0.384 176.960 176.600 -0.041 0.000 0.946 68 E CA -0.126 56.263 56.400 -0.020 0.000 1.038 68 E CB 1.049 30.767 29.700 0.030 0.000 1.069 68 E HN 0.667 nan 8.360 nan 0.000 0.503 69 K N 0.896 121.259 120.400 -0.062 0.000 2.572 69 K HA 0.385 4.705 4.320 -0.001 0.000 0.263 69 K C -1.979 174.549 176.600 -0.121 0.000 0.932 69 K CA -0.461 55.775 56.287 -0.086 0.000 0.838 69 K CB 2.514 34.970 32.500 -0.074 0.000 1.366 69 K HN -0.161 nan 8.250 nan 0.000 0.425 70 V N 3.424 123.238 119.914 -0.166 0.000 2.623 70 V HA 0.532 4.651 4.120 -0.001 0.000 0.304 70 V C -1.131 174.780 176.094 -0.305 0.000 1.054 70 V CA -0.593 61.562 62.300 -0.241 0.000 0.882 70 V CB 1.656 33.303 31.823 -0.295 0.000 1.002 70 V HN 0.920 nan 8.190 nan 0.000 0.424 71 E N 3.615 123.620 120.200 -0.325 0.000 2.388 71 E HA 0.509 4.859 4.350 -0.001 0.000 0.280 71 E C -1.882 174.549 176.600 -0.283 0.000 1.019 71 E CA -0.862 55.337 56.400 -0.335 0.000 0.806 71 E CB 1.555 31.151 29.700 -0.175 0.000 1.246 71 E HN 0.252 nan 8.360 nan 0.000 0.443 72 F N 1.372 121.260 119.950 -0.105 0.000 2.418 72 F HA 0.278 4.805 4.527 -0.001 0.000 0.341 72 F C 1.041 176.847 175.800 0.011 0.000 1.120 72 F CA 0.043 58.020 58.000 -0.038 0.000 1.232 72 F CB 0.386 39.349 39.000 -0.062 0.000 1.175 72 F HN 0.479 nan 8.300 nan 0.000 0.569 73 H N 1.195 120.327 119.070 0.102 0.000 2.671 73 H HA 0.290 4.846 4.556 -0.001 0.000 0.372 73 H C 1.082 176.344 175.328 -0.109 0.000 1.227 73 H CA 0.178 56.223 56.048 -0.004 0.000 1.426 73 H CB 0.724 30.497 29.762 0.019 0.000 1.480 73 H HN 0.468 nan 8.280 nan 0.000 0.611 74 R N 0.676 121.041 120.500 -0.224 0.000 2.237 74 R HA 0.062 4.402 4.340 -0.001 0.000 0.195 74 R C 0.060 175.822 176.300 -0.897 0.000 0.956 74 R CA 0.567 56.270 56.100 -0.662 0.000 1.029 74 R CB 0.491 30.143 30.300 -1.081 0.000 0.972 74 R HN 0.387 nan 8.270 nan 0.000 0.493 75 F N -0.015 119.976 119.950 0.069 0.000 2.850 75 F HA 0.507 5.034 4.527 -0.001 0.000 0.329 75 F C -0.032 175.801 175.800 0.055 0.000 1.182 75 F CA -0.566 57.462 58.000 0.046 0.000 1.270 75 F CB 1.179 40.199 39.000 0.033 0.000 0.979 75 F HN -0.138 nan 8.300 nan 0.000 0.506 76 A N -0.238 122.660 122.820 0.129 0.000 2.569 76 A HA 0.406 4.726 4.320 -0.001 0.000 0.292 76 A C -1.196 176.413 177.584 0.041 0.000 1.032 76 A CA -1.059 51.028 52.037 0.084 0.000 0.669 76 A CB 0.434 19.487 19.000 0.089 0.000 1.290 76 A HN 0.211 nan 8.150 nan 0.000 0.422 77 N N 0.794 119.501 118.700 0.012 0.000 2.739 77 N HA 0.419 5.159 4.740 -0.001 0.000 0.266 77 N C -0.569 174.938 175.510 -0.006 0.000 1.168 77 N CA 0.065 53.125 53.050 0.017 0.000 1.055 77 N CB 0.194 38.693 38.487 0.020 0.000 1.393 77 N HN 0.443 nan 8.380 nan 0.000 0.514 78 R N 1.080 121.559 120.500 -0.035 0.000 2.604 78 R HA 0.370 4.710 4.340 -0.001 0.000 0.281 78 R C -1.551 174.710 176.300 -0.065 0.000 1.020 78 R CA -1.034 54.952 56.100 -0.191 0.000 0.899 78 R CB 1.676 31.592 30.300 -0.641 0.000 1.205 78 R HN 0.121 nan 8.270 nan 0.000 0.450 79 L N 2.689 123.885 121.223 -0.044 0.000 2.272 79 L HA 0.398 4.738 4.340 -0.001 0.000 0.289 79 L C -0.234 176.626 176.870 -0.018 0.000 1.032 79 L CA -0.217 54.600 54.840 -0.038 0.000 0.810 79 L CB 0.993 42.986 42.059 -0.111 0.000 1.205 79 L HN 0.513 nan 8.230 nan 0.000 0.422 80 R N 4.677 125.218 120.500 0.068 0.000 2.196 80 R HA 0.559 4.899 4.340 -0.001 0.000 0.340 80 R C -1.622 174.645 176.300 -0.056 0.000 1.043 80 R CA -0.446 55.703 56.100 0.081 0.000 0.883 80 R CB 0.727 31.095 30.300 0.113 0.000 1.078 80 R HN 0.550 nan 8.270 nan 0.000 0.462 81 V N 4.557 124.435 119.914 -0.059 0.000 2.357 81 V HA 0.335 4.455 4.120 -0.001 0.000 0.284 81 V C -0.357 175.696 176.094 -0.068 0.000 1.018 81 V CA -0.516 61.733 62.300 -0.085 0.000 0.841 81 V CB 1.461 33.233 31.823 -0.084 0.000 0.991 81 V HN 0.942 nan 8.190 nan 0.000 0.437 82 S N 3.148 118.809 115.700 -0.065 0.000 2.568 82 S HA 1.025 5.495 4.470 -0.001 0.000 0.293 82 S C -0.207 174.386 174.600 -0.013 0.000 1.089 82 S CA -0.142 58.035 58.200 -0.040 0.000 0.945 82 S CB 2.464 65.642 63.200 -0.038 0.000 1.077 82 S HN 1.343 nan 8.310 nan 0.000 0.485 83 G N 0.670 109.489 108.800 0.031 0.000 2.428 83 G HA2 0.417 4.377 3.960 -0.001 0.000 0.304 83 G HA3 0.417 4.377 3.960 -0.001 0.000 0.304 83 G C -1.941 172.972 174.900 0.022 0.000 1.303 83 G CA -0.988 44.139 45.100 0.045 0.000 0.825 83 G HN 0.816 nan 8.290 nan 0.000 0.484 84 K N 0.859 121.167 120.400 -0.153 0.000 2.316 84 K HA 0.431 4.751 4.320 -0.001 0.000 0.289 84 K C 0.605 176.987 176.600 -0.363 0.000 1.070 84 K CA -0.481 55.454 56.287 -0.586 0.000 0.928 84 K CB 0.205 32.330 32.500 -0.626 0.000 1.039 84 K HN 0.357 nan 8.250 nan 0.000 0.480 85 I N 4.630 125.001 120.570 -0.331 0.000 2.906 85 I HA -0.189 3.981 4.170 -0.001 0.000 0.302 85 I C 1.081 177.068 176.117 -0.217 0.000 1.220 85 I CA 0.244 61.410 61.300 -0.223 0.000 1.441 85 I CB 0.760 38.656 38.000 -0.174 0.000 1.336 85 I HN 0.585 nan 8.210 nan 0.000 0.565 86 V N 6.144 125.938 119.914 -0.199 0.000 3.090 86 V HA 0.436 4.555 4.120 -0.001 0.000 0.237 86 V C 0.604 176.648 176.094 -0.084 0.000 1.209 86 V CA 1.060 63.275 62.300 -0.142 0.000 1.209 86 V CB 1.007 32.750 31.823 -0.133 0.000 0.971 86 V HN 0.852 nan 8.190 nan 0.000 0.477 87 A N -1.471 121.288 122.820 -0.101 0.000 2.530 87 A HA 0.875 5.195 4.320 -0.001 0.000 0.288 87 A C 0.272 177.877 177.584 0.035 0.000 1.172 87 A CA 0.039 52.101 52.037 0.041 0.000 0.733 87 A CB 1.109 20.286 19.000 0.293 0.000 1.320 87 A HN 1.795 nan 8.150 nan 0.000 0.419 94 Y N -0.649 119.663 120.300 0.020 0.000 2.524 94 Y HA 0.833 5.383 4.550 -0.000 0.000 0.344 94 Y C 0.265 176.228 175.900 0.104 0.000 1.012 94 Y CA -0.596 57.523 58.100 0.032 0.000 1.068 94 Y CB 2.664 41.127 38.460 0.005 0.000 1.249 94 Y HN 0.894 nan 8.280 nan 0.000 0.468 95 H N -1.254 117.864 119.070 0.080 0.000 3.017 95 H HA 0.642 5.198 4.556 -0.000 0.000 0.346 95 H C -1.564 173.773 175.328 0.016 0.000 1.286 95 H CA -0.646 55.420 56.048 0.030 0.000 1.120 95 H CB 1.958 31.710 29.762 -0.018 0.000 1.860 95 H HN 0.590 nan 8.280 nan 0.000 0.542 96 T N 3.213 117.423 114.554 -0.573 0.000 2.824 96 T HA 0.474 4.823 4.350 -0.001 0.000 0.282 96 T C -0.739 173.781 174.700 -0.300 0.000 0.993 96 T CA -0.708 61.203 62.100 -0.316 0.000 0.967 96 T CB 0.578 69.315 68.868 -0.220 0.000 0.960 96 T HN 0.311 nan 8.240 nan 0.000 0.441 97 L N 3.782 124.944 121.223 -0.101 0.000 2.296 97 L HA 0.521 4.861 4.340 -0.001 0.000 0.286 97 L C 0.078 176.934 176.870 -0.025 0.000 1.023 97 L CA -0.961 53.862 54.840 -0.029 0.000 0.812 97 L CB 0.965 43.028 42.059 0.007 0.000 1.223 97 L HN 0.465 nan 8.230 nan 0.000 0.421 98 N N 4.434 123.125 118.700 -0.014 0.000 2.501 98 N HA 0.367 5.106 4.740 -0.001 0.000 0.245 98 N C -0.664 174.822 175.510 -0.040 0.000 0.974 98 N CA -0.477 52.558 53.050 -0.026 0.000 0.941 98 N CB 1.817 40.283 38.487 -0.035 0.000 1.122 98 N HN 0.339 nan 8.380 nan 0.000 0.507 99 I N 2.046 122.589 120.570 -0.045 0.000 2.371 99 I HA 0.237 4.407 4.170 -0.001 0.000 0.290 99 I C 1.208 177.306 176.117 -0.031 0.000 1.028 99 I CA -0.344 60.942 61.300 -0.025 0.000 1.345 99 I CB 0.256 38.247 38.000 -0.014 0.000 1.407 99 I HN 0.366 nan 8.210 nan 0.000 0.501 100 T N 2.545 117.092 114.554 -0.010 0.000 2.907 100 T HA 0.656 5.006 4.350 -0.001 0.000 0.290 100 T C 0.066 174.784 174.700 0.030 0.000 1.066 100 T CA -0.898 61.202 62.100 -0.001 0.000 1.012 100 T CB 1.782 70.641 68.868 -0.015 0.000 1.184 100 T HN 0.418 nan 8.240 nan 0.000 0.522 101 V N -0.277 119.664 119.914 0.045 0.000 2.901 101 V HA 0.506 4.626 4.120 -0.001 0.000 0.307 101 V C 1.623 177.746 176.094 0.048 0.000 1.084 101 V CA 0.607 62.941 62.300 0.058 0.000 1.184 101 V CB -0.396 31.470 31.823 0.072 0.000 0.941 101 V HN 2.055 nan 8.190 nan 0.000 0.493 102 G N 2.176 111.005 108.800 0.047 0.000 2.205 102 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.261 102 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.261 102 G C 0.326 175.247 174.900 0.036 0.000 0.980 102 G CA 0.666 45.789 45.100 0.039 0.000 0.632 102 G HN 1.193 nan 8.290 nan 0.000 0.533 103 K N 1.083 121.505 120.400 0.037 0.000 2.156 103 K HA 0.503 4.823 4.320 -0.001 0.000 0.271 103 K C 0.148 176.774 176.600 0.044 0.000 0.995 103 K CA -0.595 55.714 56.287 0.037 0.000 0.890 103 K CB 0.805 33.324 32.500 0.032 0.000 1.073 103 K HN 0.279 nan 8.250 nan 0.000 0.454 104 E N 4.350 124.577 120.200 0.045 0.000 2.343 104 E HA 0.334 4.684 4.350 -0.001 0.000 0.269 104 E C -1.038 175.602 176.600 0.066 0.000 1.047 104 E CA -0.623 55.809 56.400 0.052 0.000 0.874 104 E CB 0.674 30.402 29.700 0.046 0.000 1.033 104 E HN 0.537 nan 8.360 nan 0.000 0.409 105 L N -0.492 120.777 121.223 0.078 0.000 2.582 105 L HA 0.604 4.943 4.340 -0.001 0.000 0.257 105 L C -1.271 175.672 176.870 0.122 0.000 0.974 105 L CA -0.893 54.008 54.840 0.101 0.000 0.851 105 L CB 2.238 44.348 42.059 0.086 0.000 1.424 105 L HN 0.247 nan 8.230 nan 0.000 0.412 106 S N 2.069 117.869 115.700 0.166 0.000 2.478 106 S HA 0.740 5.210 4.470 -0.001 0.000 0.312 106 S C -0.525 174.212 174.600 0.227 0.000 1.094 106 S CA -0.416 57.896 58.200 0.186 0.000 1.081 106 S CB 1.305 64.606 63.200 0.167 0.000 1.007 106 S HN 0.503 nan 8.310 nan 0.000 0.475 107 I N 3.796 124.519 120.570 0.256 0.000 2.378 107 I HA 0.482 4.652 4.170 -0.001 0.000 0.291 107 I C -0.786 175.520 176.117 0.314 0.000 0.992 107 I CA -0.496 60.950 61.300 0.243 0.000 1.154 107 I CB 1.259 39.422 38.000 0.272 0.000 1.315 107 I HN 0.447 nan 8.210 nan 0.000 0.448 108 I N 7.886 128.566 120.570 0.183 0.000 2.410 108 I HA 0.441 4.611 4.170 -0.001 0.000 0.286 108 I C -0.350 175.778 176.117 0.017 0.000 1.009 108 I CA -0.428 60.982 61.300 0.183 0.000 1.111 108 I CB 1.239 39.352 38.000 0.189 0.000 1.262 108 I HN 0.666 nan 8.210 nan 0.000 0.443 109 K N 5.158 125.532 120.400 -0.043 0.000 2.644 109 K HA 0.419 4.738 4.320 -0.001 0.000 0.284 109 K C -1.665 174.830 176.600 -0.175 0.000 1.023 109 K CA -1.263 54.889 56.287 -0.225 0.000 0.809 109 K CB 1.331 33.527 32.500 -0.507 0.000 1.504 109 K HN 0.383 nan 8.250 nan 0.000 0.365 110 K N 0.651 120.942 120.400 -0.182 0.000 2.234 110 K HA 0.308 4.628 4.320 -0.001 0.000 0.277 110 K C -1.454 175.074 176.600 -0.120 0.000 1.038 110 K CA -0.575 55.696 56.287 -0.026 0.000 0.888 110 K CB 0.402 32.896 32.500 -0.011 0.000 1.091 110 K HN 0.392 nan 8.250 nan 0.000 0.467 111 W N 3.200 124.507 121.300 0.012 0.000 2.315 111 W HA 0.305 4.964 4.660 -0.001 0.000 0.316 111 W C 0.031 176.557 176.519 0.012 0.000 1.211 111 W CA -0.562 56.791 57.345 0.012 0.000 1.201 111 W CB 0.955 30.423 29.460 0.013 0.000 1.184 111 W HN 0.410 nan 8.180 nan 0.000 0.544 112 K N 3.647 124.166 120.400 0.198 0.000 2.098 112 K HA 0.229 4.549 4.320 -0.001 0.000 0.261 112 K C -1.730 174.962 176.600 0.153 0.000 0.987 112 K CA -1.465 54.899 56.287 0.129 0.000 0.916 112 K CB 1.009 33.551 32.500 0.070 0.000 1.039 112 K HN 0.050 nan 8.250 nan 0.000 0.455 113 P HA -0.211 nan 4.420 nan 0.000 0.216 113 P C 0.333 177.684 177.300 0.085 0.000 1.153 113 P CA 1.384 64.536 63.100 0.087 0.000 0.858 113 P CB 0.268 32.004 31.700 0.060 0.000 0.789 114 E N -0.252 119.996 120.200 0.080 0.000 2.070 114 E HA -0.239 4.111 4.350 -0.001 0.000 0.197 114 E C 2.136 178.791 176.600 0.092 0.000 1.004 114 E CA 1.459 57.903 56.400 0.072 0.000 0.805 114 E CB -0.853 28.885 29.700 0.063 0.000 0.744 114 E HN 0.436 nan 8.360 nan 0.000 0.451 115 Q N -0.237 119.646 119.800 0.139 0.000 2.079 115 Q HA -0.111 4.229 4.340 -0.001 0.000 0.200 115 Q C 2.053 178.174 176.000 0.202 0.000 0.974 115 Q CA 0.802 56.727 55.803 0.203 0.000 0.840 115 Q CB -0.120 28.798 28.738 0.300 0.000 0.898 115 Q HN 0.154 nan 8.270 nan 0.000 0.430 116 L N 0.999 122.331 121.223 0.182 0.000 2.083 116 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 116 L C 2.287 179.171 176.870 0.024 0.000 1.083 116 L CA 1.728 56.604 54.840 0.060 0.000 0.752 116 L CB -0.578 41.500 42.059 0.033 0.000 0.899 116 L HN 0.193 nan 8.230 nan 0.000 0.433 117 E N -0.159 120.065 120.200 0.041 0.000 2.028 117 E HA -0.258 4.092 4.350 -0.001 0.000 0.191 117 E C 2.364 178.967 176.600 0.006 0.000 0.988 117 E CA 1.184 57.596 56.400 0.021 0.000 0.799 117 E CB -0.202 29.515 29.700 0.028 0.000 0.755 117 E HN 0.131 nan 8.360 nan 0.000 0.447 118 R N 0.342 120.845 120.500 0.006 0.000 2.139 118 R HA -0.050 4.290 4.340 -0.001 0.000 0.243 118 R C 2.305 178.580 176.300 -0.042 0.000 1.145 118 R CA 1.491 57.560 56.100 -0.052 0.000 0.976 118 R CB -0.809 29.451 30.300 -0.067 0.000 0.866 118 R HN 0.378 nan 8.270 nan 0.000 0.449 119 L N -0.449 120.777 121.223 0.005 0.000 2.109 119 L HA -0.069 4.271 4.340 -0.001 0.000 0.207 119 L C 2.559 179.423 176.870 -0.010 0.000 1.086 119 L CA 1.415 56.258 54.840 0.005 0.000 0.760 119 L CB -0.340 41.709 42.059 -0.017 0.000 0.910 119 L HN 0.211 nan 8.230 nan 0.000 0.437 120 R N -0.181 120.309 120.500 -0.016 0.000 2.081 120 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 120 R C 2.446 178.746 176.300 0.000 0.000 1.131 120 R CA 1.231 57.323 56.100 -0.012 0.000 0.960 120 R CB -0.207 30.086 30.300 -0.012 0.000 0.856 120 R HN 0.348 nan 8.270 nan 0.000 0.436 121 R N 0.323 120.822 120.500 -0.003 0.000 2.073 121 R HA -0.083 4.256 4.340 -0.001 0.000 0.234 121 R C 2.387 178.700 176.300 0.020 0.000 1.134 121 R CA 1.374 57.477 56.100 0.006 0.000 0.952 121 R CB -0.495 29.800 30.300 -0.008 0.000 0.850 121 R HN 0.199 nan 8.270 nan 0.000 0.433 122 A N 0.938 123.767 122.820 0.015 0.000 1.917 122 A HA -0.160 4.160 4.320 -0.001 0.000 0.219 122 A C 2.404 180.021 177.584 0.056 0.000 1.182 122 A CA 1.767 53.839 52.037 0.059 0.000 0.633 122 A CB -0.621 18.425 19.000 0.076 0.000 0.819 122 A HN 0.139 nan 8.150 nan 0.000 0.448 123 V N 0.117 120.052 119.914 0.034 0.000 2.358 123 V HA -0.136 3.984 4.120 -0.001 0.000 0.246 123 V C 2.010 178.121 176.094 0.028 0.000 1.047 123 V CA 1.744 64.060 62.300 0.027 0.000 1.035 123 V CB -0.680 31.149 31.823 0.010 0.000 0.658 123 V HN 0.476 nan 8.190 nan 0.000 0.452 124 E N 0.095 120.311 120.200 0.026 0.000 2.526 124 E HA -0.100 4.250 4.350 -0.001 0.000 0.198 124 E C 0.916 177.540 176.600 0.040 0.000 1.091 124 E CA 0.456 56.873 56.400 0.028 0.000 0.880 124 E CB -0.075 29.640 29.700 0.024 0.000 0.873 124 E HN 0.605 nan 8.360 nan 0.000 0.527 125 D N -1.248 119.182 120.400 0.049 0.000 2.454 125 D HA 0.022 4.661 4.640 -0.001 0.000 0.219 125 D C 0.716 177.051 176.300 0.059 0.000 1.081 125 D CA 0.368 54.406 54.000 0.064 0.000 0.867 125 D CB 0.436 41.287 40.800 0.086 0.000 1.054 125 D HN -0.009 nan 8.370 nan 0.000 0.500 126 S N 0.247 115.976 115.700 0.049 0.000 2.561 126 S HA 0.123 4.593 4.470 -0.001 0.000 0.245 126 S C 0.420 175.037 174.600 0.029 0.000 1.001 126 S CA -0.746 57.478 58.200 0.040 0.000 1.002 126 S CB -0.360 62.865 63.200 0.041 0.000 0.805 126 S HN 0.025 nan 8.310 nan 0.000 0.458 127 N N 2.490 121.207 118.700 0.030 0.000 2.356 127 N HA -0.001 4.739 4.740 -0.001 0.000 0.252 127 N C -0.232 175.294 175.510 0.027 0.000 1.241 127 N CA 0.153 53.217 53.050 0.025 0.000 0.861 127 N CB 0.368 38.869 38.487 0.025 0.000 1.075 127 N HN 0.258 nan 8.380 nan 0.000 0.461 128 R N 3.258 123.771 120.500 0.022 0.000 2.349 128 R HA 0.416 4.756 4.340 -0.001 0.000 0.299 128 R C -1.926 174.405 176.300 0.052 0.000 1.027 128 R CA -1.546 54.572 56.100 0.029 0.000 0.958 128 R CB 0.793 31.098 30.300 0.008 0.000 1.047 128 R HN 0.580 nan 8.270 nan 0.000 0.468 129 P HA 0.058 nan 4.420 nan 0.000 0.276 129 P C -1.068 176.306 177.300 0.124 0.000 1.244 129 P CA -0.439 62.741 63.100 0.133 0.000 0.801 129 P CB 0.811 32.681 31.700 0.284 0.000 1.006 130 E N 1.295 121.553 120.200 0.097 0.000 2.406 130 E HA 0.108 4.457 4.350 -0.001 0.000 0.258 130 E C -0.488 176.228 176.600 0.193 0.000 1.043 130 E CA 0.169 56.634 56.400 0.109 0.000 0.929 130 E CB -0.448 29.304 29.700 0.087 0.000 0.969 130 E HN 0.167 nan 8.360 nan 0.000 0.462 131 I N 5.546 126.194 120.570 0.131 0.000 2.377 131 I HA 0.296 4.465 4.170 -0.001 0.000 0.293 131 I C -0.399 175.702 176.117 -0.026 0.000 0.987 131 I CA -0.930 60.435 61.300 0.108 0.000 1.185 131 I CB 1.304 39.331 38.000 0.045 0.000 1.341 131 I HN 0.278 nan 8.210 nan 0.000 0.455 132 V N 7.049 126.872 119.914 -0.153 0.000 2.495 132 V HA 0.484 4.604 4.120 -0.001 0.000 0.298 132 V C 0.085 175.972 176.094 -0.345 0.000 1.031 132 V CA -0.592 61.473 62.300 -0.393 0.000 0.871 132 V CB 2.116 33.417 31.823 -0.869 0.000 0.988 132 V HN 0.628 nan 8.190 nan 0.000 0.432 133 M N 5.350 124.723 119.600 -0.377 0.000 2.268 133 M HA 0.596 5.075 4.480 -0.001 0.000 0.344 133 M C -1.245 174.940 176.300 -0.192 0.000 1.106 133 M CA -0.665 54.487 55.300 -0.246 0.000 1.010 133 M CB 1.920 34.366 32.600 -0.257 0.000 1.649 133 M HN 0.504 nan 8.290 nan 0.000 0.443 134 L N 3.893 125.060 121.223 -0.093 0.000 2.404 134 L HA 0.564 4.904 4.340 -0.001 0.000 0.272 134 L C -0.510 176.290 176.870 -0.116 0.000 0.980 134 L CA -0.037 54.716 54.840 -0.146 0.000 0.836 134 L CB 1.799 43.727 42.059 -0.218 0.000 1.238 134 L HN 0.756 nan 8.230 nan 0.000 0.408 135 T N 3.355 117.823 114.554 -0.143 0.000 2.799 135 T HA 0.693 5.043 4.350 -0.001 0.000 0.286 135 T C -0.250 174.295 174.700 -0.258 0.000 0.973 135 T CA -0.459 61.520 62.100 -0.203 0.000 1.035 135 T CB 1.185 69.868 68.868 -0.309 0.000 0.932 135 T HN 0.637 nan 8.240 nan 0.000 0.469 136 I N 2.176 122.628 120.570 -0.197 0.000 2.722 136 I HA 0.590 4.759 4.170 -0.001 0.000 0.295 136 I C -1.292 174.807 176.117 -0.030 0.000 1.161 136 I CA -0.810 60.395 61.300 -0.160 0.000 1.032 136 I CB 2.148 39.975 38.000 -0.288 0.000 1.244 136 I HN 1.047 nan 8.210 nan 0.000 0.421 137 E N 5.323 125.565 120.200 0.069 0.000 2.430 137 E HA 0.317 4.666 4.350 -0.001 0.000 0.279 137 E C -1.428 175.264 176.600 0.154 0.000 1.003 137 E CA -0.947 55.518 56.400 0.108 0.000 0.801 137 E CB 1.283 31.039 29.700 0.093 0.000 1.313 137 E HN 0.500 nan 8.360 nan 0.000 0.459 138 E N 0.305 120.582 120.200 0.128 0.000 2.966 138 E HA -0.023 4.327 4.350 -0.001 0.000 0.254 138 E C 0.727 177.284 176.600 -0.072 0.000 0.923 138 E CA 1.654 58.097 56.400 0.072 0.000 0.960 138 E CB -0.117 29.610 29.700 0.044 0.000 0.901 138 E HN 0.851 nan 8.360 nan 0.000 0.525 139 G N 3.136 111.744 108.800 -0.320 0.000 2.187 139 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.261 139 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.261 139 G C -0.564 173.920 174.900 -0.693 0.000 1.000 139 G CA 0.908 45.552 45.100 -0.760 0.000 0.718 139 G HN 0.550 nan 8.290 nan 0.000 0.519 140 Y N -0.584 119.428 120.300 -0.479 0.000 2.480 140 Y HA 0.617 5.167 4.550 -0.000 0.000 0.329 140 Y C -0.654 175.429 175.900 0.306 0.000 1.127 140 Y CA -0.669 57.421 58.100 -0.017 0.000 1.037 140 Y CB 1.413 39.838 38.460 -0.058 0.000 1.320 140 Y HN 0.995 nan 8.280 nan 0.000 0.446 141 A N 4.014 126.652 122.820 -0.304 0.000 2.574 141 A HA 0.863 5.183 4.320 -0.001 0.000 0.297 141 A C -2.235 174.972 177.584 -0.630 0.000 1.062 141 A CA -0.632 51.143 52.037 -0.436 0.000 0.686 141 A CB 1.639 20.510 19.000 -0.215 0.000 1.285 141 A HN 0.714 nan 8.150 nan 0.000 0.403 142 V N 0.554 120.118 119.914 -0.583 0.000 2.733 142 V HA 0.802 4.921 4.120 -0.001 0.000 0.306 142 V C 0.063 175.907 176.094 -0.415 0.000 1.084 142 V CA -0.074 61.941 62.300 -0.476 0.000 0.905 142 V CB 1.681 33.297 31.823 -0.344 0.000 1.010 142 V HN 1.692 nan 8.190 nan 0.000 0.424 143 A N 2.826 125.216 122.820 -0.716 0.000 2.401 143 A HA 1.035 5.355 4.320 -0.001 0.000 0.310 143 A C -0.067 177.145 177.584 -0.619 0.000 1.075 143 A CA -0.112 51.493 52.037 -0.721 0.000 0.746 143 A CB 2.053 20.279 19.000 -1.290 0.000 1.277 143 A HN 1.326 nan 8.150 nan 0.000 0.425 144 G N -0.772 107.589 108.800 -0.732 0.000 2.660 144 G HA2 0.623 4.582 3.960 -0.001 0.000 0.294 144 G HA3 0.623 4.582 3.960 -0.001 0.000 0.294 144 G C -1.537 172.952 174.900 -0.686 0.000 1.369 144 G CA -0.375 44.254 45.100 -0.785 0.000 0.912 144 G HN 1.469 nan 8.290 nan 0.000 0.479 145 V N 0.984 120.591 119.914 -0.512 0.000 2.769 145 V HA 0.740 4.860 4.120 -0.001 0.000 0.312 145 V C -0.528 175.377 176.094 -0.316 0.000 1.058 145 V CA -0.970 61.145 62.300 -0.307 0.000 0.952 145 V CB 1.690 33.496 31.823 -0.028 0.000 1.019 145 V HN 0.782 nan 8.190 nan 0.000 0.445 146 L N 6.916 127.992 121.223 -0.245 0.000 2.349 146 L HA 0.602 4.941 4.340 -0.001 0.000 0.275 146 L C 0.102 176.783 176.870 -0.316 0.000 1.115 146 L CA 0.662 55.336 54.840 -0.277 0.000 0.820 146 L CB 0.411 42.359 42.059 -0.186 0.000 1.135 146 L HN 0.710 nan 8.230 nan 0.000 0.445 147 R N 2.681 122.880 120.500 -0.502 0.000 2.831 147 R HA 0.284 4.624 4.340 -0.001 0.000 0.266 147 R C 0.682 176.632 176.300 -0.583 0.000 1.051 147 R CA -0.708 54.988 56.100 -0.674 0.000 0.943 147 R CB 1.323 30.806 30.300 -1.361 0.000 1.228 147 R HN 0.715 nan 8.270 nan 0.000 0.467 148 Q N 0.241 119.805 119.800 -0.393 0.000 2.112 148 Q HA -0.195 4.145 4.340 -0.001 0.000 0.206 148 Q C 1.397 177.374 176.000 -0.038 0.000 0.987 148 Q CA 2.549 58.288 55.803 -0.107 0.000 0.858 148 Q CB -0.113 28.681 28.738 0.094 0.000 0.905 148 Q HN 0.674 nan 8.270 nan 0.000 0.420 149 W N -0.220 121.074 121.300 -0.010 0.000 3.256 149 W HA 0.463 5.123 4.660 -0.001 0.000 0.269 149 W C 0.584 177.095 176.519 -0.013 0.000 1.310 149 W CA 0.306 57.645 57.345 -0.010 0.000 1.673 149 W CB 0.143 29.598 29.460 -0.007 0.000 1.115 149 W HN 0.124 nan 8.180 nan 0.000 0.686 150 G N -0.140 108.428 108.800 -0.387 0.000 2.293 150 G HA2 0.056 4.015 3.960 -0.001 0.000 0.282 150 G HA3 0.056 4.015 3.960 -0.001 0.000 0.282 150 G C -1.289 173.365 174.900 -0.409 0.000 1.299 150 G CA -0.691 44.255 45.100 -0.257 0.000 1.018 150 G HN 0.247 nan 8.290 nan 0.000 0.478 151 V N 0.796 120.555 119.914 -0.258 0.000 2.488 151 V HA 0.527 4.647 4.120 -0.001 0.000 0.277 151 V C 0.340 176.265 176.094 -0.280 0.000 1.046 151 V CA 0.244 62.323 62.300 -0.369 0.000 0.986 151 V CB 1.289 32.815 31.823 -0.495 0.000 0.989 151 V HN 0.754 nan 8.190 nan 0.000 0.475 152 E N 3.878 123.889 120.200 -0.315 0.000 2.073 152 E HA 0.228 4.578 4.350 -0.001 0.000 0.269 152 E C 0.036 176.517 176.600 -0.198 0.000 0.917 152 E CA -0.435 55.894 56.400 -0.118 0.000 0.757 152 E CB 0.841 30.530 29.700 -0.019 0.000 1.111 152 E HN 0.749 nan 8.360 nan 0.000 0.410 153 E N 4.295 124.422 120.200 -0.120 0.000 2.608 153 E HA -0.091 4.259 4.350 -0.001 0.000 0.259 153 E C 0.638 177.131 176.600 -0.178 0.000 0.951 153 E CA 0.418 56.731 56.400 -0.145 0.000 0.945 153 E CB 0.434 30.136 29.700 0.002 0.000 0.916 153 E HN 0.756 nan 8.360 nan 0.000 0.477 154 I N 1.878 122.261 120.570 -0.311 0.000 4.032 154 I HA 0.302 4.472 4.170 -0.001 0.000 0.313 154 I C 0.077 176.190 176.117 -0.007 0.000 1.272 154 I CA -0.351 60.791 61.300 -0.262 0.000 1.307 154 I CB 0.153 37.760 38.000 -0.656 0.000 1.155 154 I HN 0.411 nan 8.210 nan 0.000 0.431 155 F N -0.429 119.428 119.950 -0.156 0.000 2.807 155 F HA 0.704 5.231 4.527 -0.001 0.000 0.316 155 F C -1.426 174.333 175.800 -0.067 0.000 1.162 155 F CA -0.927 57.021 58.000 -0.087 0.000 0.910 155 F CB 1.043 39.990 39.000 -0.089 0.000 1.314 155 F HN -0.178 nan 8.300 nan 0.000 0.454 156 E N 0.158 120.532 120.200 0.290 0.000 2.416 156 E HA 0.604 4.954 4.350 -0.001 0.000 0.273 156 E C -1.924 174.865 176.600 0.314 0.000 0.935 156 E CA -1.056 55.448 56.400 0.173 0.000 0.784 156 E CB 2.679 32.478 29.700 0.164 0.000 1.301 156 E HN 0.611 nan 8.360 nan 0.000 0.454 157 E N 0.885 121.254 120.200 0.282 0.000 2.388 157 E HA 0.293 4.642 4.350 -0.001 0.000 0.289 157 E C -1.786 175.181 176.600 0.611 0.000 0.944 157 E CA -0.285 56.356 56.400 0.401 0.000 0.792 157 E CB 1.207 31.089 29.700 0.303 0.000 1.239 157 E HN 0.335 nan 8.360 nan 0.000 0.412 158 R N 2.602 123.372 120.500 0.450 0.000 2.778 158 R HA 0.526 4.866 4.340 -0.001 0.000 0.277 158 R C 0.238 176.513 176.300 -0.041 0.000 0.977 158 R CA -1.321 54.896 56.100 0.195 0.000 0.950 158 R CB 1.337 31.719 30.300 0.138 0.000 1.165 158 R HN 0.575 nan 8.270 nan 0.000 0.474 169 R N 1.199 121.682 120.500 -0.029 0.000 2.267 169 R HA 0.358 4.698 4.340 -0.001 0.000 0.319 169 R C 0.460 176.727 176.300 -0.054 0.000 1.067 169 R CA -0.094 55.985 56.100 -0.035 0.000 0.936 169 R CB 0.316 30.610 30.300 -0.010 0.000 1.006 169 R HN 0.584 nan 8.270 nan 0.000 0.452 170 K N 1.886 122.221 120.400 -0.107 0.000 2.102 170 K HA -0.008 4.312 4.320 -0.001 0.000 0.208 170 K C 0.154 176.725 176.600 -0.049 0.000 1.027 170 K CA -0.012 56.200 56.287 -0.126 0.000 0.958 170 K CB 0.189 32.487 32.500 -0.338 0.000 0.819 170 K HN 0.539 nan 8.250 nan 0.000 0.453 171 E N -0.640 119.493 120.200 -0.112 0.000 3.253 171 E HA -0.243 4.107 4.350 -0.001 0.000 0.284 171 E C 0.620 177.256 176.600 0.060 0.000 0.958 171 E CA 0.460 56.846 56.400 -0.024 0.000 0.917 171 E CB -1.450 28.275 29.700 0.041 0.000 1.466 171 E HN 0.375 nan 8.360 nan 0.000 0.455 172 F N -0.117 119.783 119.950 -0.083 0.000 2.206 172 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 172 F C 1.720 177.626 175.800 0.176 0.000 1.090 172 F CA 1.278 59.305 58.000 0.045 0.000 1.323 172 F CB -0.314 38.717 39.000 0.052 0.000 1.028 172 F HN 0.027 nan 8.300 nan 0.000 0.492 173 F N 1.309 121.092 119.950 -0.278 0.000 2.046 173 F HA -0.048 4.479 4.527 -0.001 0.000 0.297 173 F C 2.884 178.452 175.800 -0.387 0.000 1.123 173 F CA 1.071 58.813 58.000 -0.430 0.000 1.199 173 F CB -1.754 36.719 39.000 -0.879 0.000 0.972 173 F HN 0.083 nan 8.300 nan 0.000 0.474 174 G N -0.413 108.274 108.800 -0.187 0.000 2.505 174 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.220 174 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.220 174 G C 1.617 176.616 174.900 0.166 0.000 1.145 174 G CA 1.110 46.355 45.100 0.241 0.000 0.761 174 G HN 0.413 nan 8.290 nan 0.000 0.571 175 E N -0.232 119.996 120.200 0.047 0.000 2.072 175 E HA -0.071 4.278 4.350 -0.001 0.000 0.191 175 E C 2.778 179.315 176.600 -0.105 0.000 0.985 175 E CA 0.960 57.354 56.400 -0.010 0.000 0.801 175 E CB -0.130 29.571 29.700 0.003 0.000 0.750 175 E HN 0.333 nan 8.360 nan 0.000 0.452 176 V N 1.537 121.351 119.914 -0.166 0.000 2.295 176 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 176 V C 2.389 178.471 176.094 -0.020 0.000 1.049 176 V CA 1.883 64.082 62.300 -0.168 0.000 1.024 176 V CB -0.816 30.801 31.823 -0.344 0.000 0.648 176 V HN 0.317 nan 8.190 nan 0.000 0.447 177 A N 0.068 122.971 122.820 0.138 0.000 1.940 177 A HA -0.165 4.155 4.320 -0.001 0.000 0.219 177 A C 2.398 179.849 177.584 -0.221 0.000 1.176 177 A CA 2.267 54.299 52.037 -0.010 0.000 0.631 177 A CB -0.782 18.198 19.000 -0.032 0.000 0.814 177 A HN 0.601 nan 8.150 nan 0.000 0.446 178 A N 0.607 123.373 122.820 -0.089 0.000 1.969 178 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 178 A C 2.074 179.597 177.584 -0.102 0.000 1.169 178 A CA 1.793 53.808 52.037 -0.036 0.000 0.635 178 A CB -0.407 18.620 19.000 0.044 0.000 0.810 178 A HN 0.739 nan 8.150 nan 0.000 0.445 179 K N -0.483 119.770 120.400 -0.246 0.000 2.186 179 K HA 0.199 4.518 4.320 -0.001 0.000 0.202 179 K C 1.698 178.159 176.600 -0.232 0.000 1.052 179 K CA 0.774 56.833 56.287 -0.381 0.000 0.965 179 K CB -0.442 31.591 32.500 -0.779 0.000 0.746 179 K HN 0.352 nan 8.250 nan 0.000 0.457 180 L N 1.842 123.005 121.223 -0.101 0.000 2.042 180 L HA -0.137 4.203 4.340 -0.001 0.000 0.210 180 L C 2.860 179.951 176.870 0.369 0.000 1.076 180 L CA 1.334 56.343 54.840 0.281 0.000 0.749 180 L CB -0.457 41.804 42.059 0.337 0.000 0.893 180 L HN 0.362 nan 8.230 nan 0.000 0.432 181 E N 0.179 120.449 120.200 0.117 0.000 2.204 181 E HA -0.208 4.142 4.350 -0.001 0.000 0.195 181 E C 2.151 178.802 176.600 0.085 0.000 0.990 181 E CA 1.617 58.054 56.400 0.062 0.000 0.821 181 E CB 0.124 29.822 29.700 -0.005 0.000 0.750 181 E HN 0.556 nan 8.360 nan 0.000 0.477 182 S N -0.742 115.016 115.700 0.098 0.000 2.501 182 S HA -0.036 4.434 4.470 -0.001 0.000 0.220 182 S C 1.747 176.440 174.600 0.154 0.000 0.997 182 S CA -0.116 58.137 58.200 0.088 0.000 0.919 182 S CB -0.378 62.853 63.200 0.052 0.000 0.778 182 S HN 0.246 nan 8.310 nan 0.000 0.523 183 F N 3.077 123.094 119.950 0.113 0.000 2.206 183 F HA 0.133 4.659 4.527 -0.000 0.000 0.298 183 F C 0.306 176.209 175.800 0.172 0.000 1.090 183 F CA 0.990 59.084 58.000 0.157 0.000 1.323 183 F CB -0.228 38.904 39.000 0.221 0.000 1.028 183 F HN 0.221 nan 8.300 nan 0.000 0.492 184 D N -0.169 120.276 120.400 0.076 0.000 4.531 184 D HA -0.182 4.458 4.640 -0.001 0.000 0.229 184 D C -0.988 175.274 176.300 -0.064 0.000 1.248 184 D CA 1.201 55.126 54.000 -0.125 0.000 1.039 184 D CB -1.269 39.402 40.800 -0.215 0.000 0.609 184 D HN 0.273 nan 8.370 nan 0.000 0.283 185 F N 1.219 121.116 119.950 -0.089 0.000 2.985 185 F HA 0.655 5.182 4.527 -0.000 0.000 0.322 185 F C 1.035 176.781 175.800 -0.089 0.000 1.187 185 F CA -0.508 57.461 58.000 -0.053 0.000 0.910 185 F CB 0.380 39.435 39.000 0.091 0.000 1.411 185 F HN 0.017 nan 8.300 nan 0.000 0.492 186 K N -0.794 119.590 120.400 -0.026 0.000 2.403 186 K HA 0.299 4.619 4.320 -0.001 0.000 0.199 186 K C -0.893 175.502 176.600 -0.340 0.000 1.199 186 K CA 0.305 56.384 56.287 -0.346 0.000 0.924 186 K CB 0.364 32.605 32.500 -0.432 0.000 1.137 186 K HN 0.530 nan 8.250 nan 0.000 0.510 187 Y N 1.382 121.883 120.300 0.335 0.000 2.409 187 Y HA 0.482 5.032 4.550 -0.001 0.000 0.343 187 Y C -0.799 175.297 175.900 0.326 0.000 0.973 187 Y CA -1.515 56.748 58.100 0.272 0.000 1.064 187 Y CB 1.996 40.529 38.460 0.121 0.000 1.207 187 Y HN -0.056 nan 8.280 nan 0.000 0.452 188 L N 4.312 125.793 121.223 0.429 0.000 2.341 188 L HA 0.702 5.042 4.340 -0.001 0.000 0.278 188 L C -1.619 175.324 176.870 0.122 0.000 1.005 188 L CA -0.635 54.320 54.840 0.192 0.000 0.818 188 L CB 0.963 43.188 42.059 0.277 0.000 1.259 188 L HN 0.456 nan 8.230 nan 0.000 0.418 189 I N 5.795 126.381 120.570 0.027 0.000 2.339 189 I HA 0.415 4.585 4.170 -0.001 0.000 0.290 189 I C -0.556 175.569 176.117 0.013 0.000 0.994 189 I CA -0.334 60.980 61.300 0.023 0.000 1.191 189 I CB 1.780 39.778 38.000 -0.003 0.000 1.343 189 I HN 0.253 nan 8.210 nan 0.000 0.458 190 V N 6.367 126.302 119.914 0.036 0.000 2.334 190 V HA 0.868 4.988 4.120 -0.001 0.000 0.281 190 V C 0.239 176.335 176.094 0.003 0.000 1.016 190 V CA -0.411 61.906 62.300 0.028 0.000 0.832 190 V CB 0.842 32.727 31.823 0.104 0.000 0.999 190 V HN 0.854 nan 8.190 nan 0.000 0.439 191 A N 3.595 126.398 122.820 -0.029 0.000 2.437 191 A HA 1.103 5.422 4.320 -0.001 0.000 0.292 191 A C 0.104 177.645 177.584 -0.071 0.000 1.173 191 A CA -0.270 51.742 52.037 -0.041 0.000 0.785 191 A CB 2.099 21.078 19.000 -0.034 0.000 1.351 191 A HN 1.780 nan 8.150 nan 0.000 0.431 192 G N -1.041 107.716 108.800 -0.071 0.000 2.361 192 G HA2 0.423 4.382 3.960 -0.001 0.000 0.305 192 G HA3 0.423 4.382 3.960 -0.001 0.000 0.305 192 G C -3.571 171.292 174.900 -0.063 0.000 1.367 192 G CA -0.301 44.756 45.100 -0.072 0.000 0.951 192 G HN 0.715 nan 8.290 nan 0.000 0.615 193 P HA 0.507 nan 4.420 nan 0.000 0.280 193 P C 1.059 178.333 177.300 -0.043 0.000 1.244 193 P CA 1.501 64.572 63.100 -0.047 0.000 0.784 193 P CB 1.357 33.045 31.700 -0.020 0.000 0.913 194 G N 3.050 111.780 108.800 -0.117 0.000 2.512 194 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.254 194 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.254 194 G C -0.029 174.676 174.900 -0.325 0.000 1.199 194 G CA 0.061 45.064 45.100 -0.160 0.000 0.941 194 G HN 0.378 nan 8.290 nan 0.000 0.569 195 F N 1.983 121.977 119.950 0.073 0.000 2.682 195 F HA 0.551 5.078 4.527 -0.001 0.000 0.308 195 F C 2.539 178.418 175.800 0.133 0.000 1.093 195 F CA 1.072 59.128 58.000 0.094 0.000 1.244 195 F CB 0.019 39.076 39.000 0.096 0.000 1.052 195 F HN 0.659 nan 8.300 nan 0.000 0.573 196 A N 1.779 124.769 122.820 0.285 0.000 1.892 196 A HA -0.285 4.035 4.320 -0.001 0.000 0.218 196 A C 2.412 180.103 177.584 0.178 0.000 1.188 196 A CA 2.352 54.564 52.037 0.291 0.000 0.631 196 A CB -0.667 18.479 19.000 0.243 0.000 0.822 196 A HN 0.489 nan 8.150 nan 0.000 0.447 197 K N -0.557 119.900 120.400 0.094 0.000 2.063 197 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 197 K C 1.585 178.269 176.600 0.140 0.000 1.048 197 K CA 1.546 57.871 56.287 0.064 0.000 0.928 197 K CB -0.606 31.904 32.500 0.017 0.000 0.713 197 K HN 0.438 nan 8.250 nan 0.000 0.442 198 N N 1.779 120.576 118.700 0.161 0.000 2.039 198 N HA -0.158 4.581 4.740 -0.001 0.000 0.193 198 N C 1.472 177.112 175.510 0.217 0.000 1.044 198 N CA 1.817 54.982 53.050 0.191 0.000 0.847 198 N CB -0.554 38.091 38.487 0.263 0.000 1.030 198 N HN 0.307 nan 8.380 nan 0.000 0.422 199 D N 0.517 121.090 120.400 0.288 0.000 2.182 199 D HA -0.146 4.494 4.640 -0.001 0.000 0.201 199 D C 1.738 178.229 176.300 0.318 0.000 0.986 199 D CA 0.487 54.697 54.000 0.351 0.000 0.847 199 D CB -0.481 40.616 40.800 0.496 0.000 0.942 199 D HN 0.186 nan 8.370 nan 0.000 0.467 200 F N 1.434 121.307 119.950 -0.129 0.000 2.102 200 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 200 F C 2.102 177.888 175.800 -0.023 0.000 1.105 200 F CA 0.734 58.448 58.000 -0.476 0.000 1.239 200 F CB -0.433 38.152 39.000 -0.692 0.000 0.991 200 F HN -0.096 nan 8.300 nan 0.000 0.474 201 L N 0.765 121.989 121.223 0.001 0.000 2.042 201 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 201 L C 1.998 178.858 176.870 -0.016 0.000 1.076 201 L CA 2.117 56.938 54.840 -0.031 0.000 0.749 201 L CB -1.280 40.818 42.059 0.065 0.000 0.893 201 L HN 0.097 nan 8.230 nan 0.000 0.432 202 D N -0.906 119.536 120.400 0.070 0.000 2.123 202 D HA -0.258 4.381 4.640 -0.001 0.000 0.196 202 D C 2.058 178.408 176.300 0.082 0.000 0.992 202 D CA 1.612 55.664 54.000 0.087 0.000 0.833 202 D CB -0.319 40.564 40.800 0.140 0.000 0.954 202 D HN 0.448 nan 8.370 nan 0.000 0.455 203 F N 1.349 121.290 119.950 -0.015 0.000 2.161 203 F HA -0.148 4.379 4.527 -0.000 0.000 0.300 203 F C 2.124 177.880 175.800 -0.074 0.000 1.089 203 F CA 1.102 59.105 58.000 0.006 0.000 1.282 203 F CB -0.191 38.856 39.000 0.079 0.000 1.010 203 F HN -0.105 nan 8.300 nan 0.000 0.485 204 L N -0.080 121.036 121.223 -0.178 0.000 2.109 204 L HA -0.163 4.177 4.340 -0.001 0.000 0.207 204 L C 2.357 179.163 176.870 -0.106 0.000 1.086 204 L CA 1.238 55.973 54.840 -0.175 0.000 0.760 204 L CB -0.633 41.300 42.059 -0.211 0.000 0.910 204 L HN 0.026 nan 8.230 nan 0.000 0.437 205 K N -0.170 120.182 120.400 -0.080 0.000 2.211 205 K HA -0.237 4.083 4.320 -0.001 0.000 0.204 205 K C 1.938 178.488 176.600 -0.084 0.000 1.047 205 K CA 1.443 57.698 56.287 -0.052 0.000 0.935 205 K CB 0.010 32.498 32.500 -0.019 0.000 0.728 205 K HN 0.351 nan 8.250 nan 0.000 0.452 206 E N 0.143 120.261 120.200 -0.137 0.000 2.162 206 E HA -0.024 4.326 4.350 -0.001 0.000 0.193 206 E C 1.868 178.316 176.600 -0.254 0.000 0.953 206 E CA 0.117 56.418 56.400 -0.165 0.000 0.849 206 E CB 0.426 30.042 29.700 -0.139 0.000 0.810 206 E HN 0.077 nan 8.360 nan 0.000 0.470 207 R N -0.582 119.679 120.500 -0.398 0.000 2.156 207 R HA 0.052 4.392 4.340 -0.001 0.000 0.207 207 R C 0.192 176.154 176.300 -0.564 0.000 1.040 207 R CA 0.584 56.377 56.100 -0.512 0.000 1.013 207 R CB 0.270 30.124 30.300 -0.743 0.000 0.931 207 R HN 0.204 nan 8.270 nan 0.000 0.465 208 Y N 1.134 121.281 120.300 -0.255 0.000 2.511 208 Y HA 0.247 4.796 4.550 -0.000 0.000 0.356 208 Y C -1.615 174.211 175.900 -0.124 0.000 1.002 208 Y CA -1.950 56.057 58.100 -0.154 0.000 1.127 208 Y CB 1.348 39.737 38.460 -0.117 0.000 1.137 208 Y HN -0.044 nan 8.280 nan 0.000 0.652 209 P HA -0.222 nan 4.420 nan 0.000 0.216 209 P C 0.951 178.242 177.300 -0.015 0.000 1.150 209 P CA 1.672 64.754 63.100 -0.031 0.000 0.843 209 P CB 0.667 32.333 31.700 -0.057 0.000 0.787 210 E N -0.669 119.522 120.200 -0.015 0.000 2.152 210 E HA -0.086 4.264 4.350 -0.001 0.000 0.192 210 E C 2.103 178.680 176.600 -0.039 0.000 0.983 210 E CA 0.779 57.159 56.400 -0.034 0.000 0.818 210 E CB -0.651 29.020 29.700 -0.049 0.000 0.758 210 E HN 0.344 nan 8.360 nan 0.000 0.467 211 M N -0.010 119.590 119.600 0.000 0.000 2.236 211 M HA 0.003 4.483 4.480 -0.001 0.000 0.266 211 M C 2.033 178.357 176.300 0.040 0.000 1.070 211 M CA 1.162 56.456 55.300 -0.010 0.000 1.137 211 M CB 0.064 32.679 32.600 0.025 0.000 1.378 211 M HN 0.050 nan 8.290 nan 0.000 0.426 212 A N 1.355 124.197 122.820 0.036 0.000 2.015 212 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 212 A C 1.997 179.607 177.584 0.044 0.000 1.163 212 A CA 1.754 53.812 52.037 0.035 0.000 0.646 212 A CB -0.735 18.269 19.000 0.006 0.000 0.806 212 A HN 0.717 nan 8.150 nan 0.000 0.448 213 K N -0.601 119.815 120.400 0.027 0.000 2.362 213 K HA -0.040 4.279 4.320 -0.001 0.000 0.200 213 K C 0.313 176.957 176.600 0.073 0.000 1.046 213 K CA 1.628 57.934 56.287 0.033 0.000 0.952 213 K CB -0.317 32.186 32.500 0.006 0.000 0.753 213 K HN 0.508 nan 8.250 nan 0.000 0.466 214 N N 0.424 119.176 118.700 0.086 0.000 2.416 214 N HA 0.218 4.958 4.740 -0.001 0.000 0.267 214 N C -1.334 174.340 175.510 0.273 0.000 1.294 214 N CA -0.477 52.688 53.050 0.192 0.000 0.891 214 N CB 1.533 40.004 38.487 -0.027 0.000 1.238 214 N HN 0.235 nan 8.380 nan 0.000 0.508 215 A N 0.913 123.848 122.820 0.191 0.000 2.365 215 A HA 0.735 5.055 4.320 -0.001 0.000 0.318 215 A C -0.406 177.256 177.584 0.129 0.000 1.091 215 A CA -0.646 51.500 52.037 0.182 0.000 0.763 215 A CB 1.070 20.166 19.000 0.160 0.000 1.248 215 A HN 0.042 nan 8.150 nan 0.000 0.442 216 V N -0.005 119.975 119.914 0.110 0.000 2.789 216 V HA 0.811 4.930 4.120 -0.001 0.000 0.311 216 V C -0.758 175.372 176.094 0.060 0.000 1.073 216 V CA -0.769 61.573 62.300 0.070 0.000 0.921 216 V CB 1.375 33.223 31.823 0.042 0.000 1.009 216 V HN 0.669 nan 8.190 nan 0.000 0.426 217 V N 4.910 124.854 119.914 0.050 0.000 2.370 217 V HA 0.512 4.631 4.120 -0.001 0.000 0.279 217 V C 0.280 176.384 176.094 0.016 0.000 1.029 217 V CA -0.301 62.023 62.300 0.039 0.000 0.870 217 V CB 1.282 33.133 31.823 0.047 0.000 0.984 217 V HN 0.810 nan 8.190 nan 0.000 0.451 218 V N 3.278 123.194 119.914 0.004 0.000 2.834 218 V HA 0.269 4.389 4.120 -0.001 0.000 0.313 218 V C 1.189 177.269 176.094 -0.024 0.000 1.060 218 V CA -0.266 62.029 62.300 -0.008 0.000 0.989 218 V CB 1.897 33.715 31.823 -0.008 0.000 1.041 218 V HN 0.917 nan 8.190 nan 0.000 0.459 219 D N 1.073 121.456 120.400 -0.028 0.000 2.264 219 D HA -0.080 4.559 4.640 -0.001 0.000 0.208 219 D C 0.795 177.065 176.300 -0.049 0.000 0.966 219 D CA 0.510 54.484 54.000 -0.044 0.000 0.864 219 D CB 0.020 40.799 40.800 -0.035 0.000 0.933 219 D HN 0.284 nan 8.370 nan 0.000 0.499 220 V N 0.946 120.837 119.914 -0.039 0.000 2.726 220 V HA -0.129 3.991 4.120 -0.001 0.000 0.304 220 V C 1.533 177.592 176.094 -0.057 0.000 1.115 220 V CA 0.757 63.031 62.300 -0.043 0.000 1.264 220 V CB 1.142 32.943 31.823 -0.037 0.000 0.867 220 V HN 0.110 nan 8.190 nan 0.000 0.498 221 S N 1.839 117.504 115.700 -0.058 0.000 2.497 221 S HA 0.057 4.526 4.470 -0.001 0.000 0.221 221 S C 1.001 175.562 174.600 -0.065 0.000 1.037 221 S CA 0.018 58.180 58.200 -0.062 0.000 0.920 221 S CB 0.279 63.447 63.200 -0.054 0.000 0.800 221 S HN 0.802 nan 8.310 nan 0.000 0.505 222 S N 1.319 116.976 115.700 -0.071 0.000 2.589 222 S HA 0.287 4.756 4.470 -0.001 0.000 0.256 222 S C -0.026 174.499 174.600 -0.125 0.000 1.383 222 S CA -0.211 57.935 58.200 -0.089 0.000 0.983 222 S CB 0.618 63.761 63.200 -0.095 0.000 0.908 222 S HN 0.277 nan 8.310 nan 0.000 0.572 223 V N -0.367 119.454 119.914 -0.155 0.000 3.114 223 V HA 0.696 4.816 4.120 -0.001 0.000 0.308 223 V C 0.506 176.405 176.094 -0.326 0.000 1.168 223 V CA 0.510 62.686 62.300 -0.207 0.000 1.015 223 V CB 1.012 32.791 31.823 -0.074 0.000 1.050 223 V HN 1.416 nan 8.190 nan 0.000 0.433 224 G N 3.176 111.660 108.800 -0.526 0.000 2.594 224 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.297 224 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.297 224 G C 1.270 175.618 174.900 -0.919 0.000 1.273 224 G CA 1.300 45.993 45.100 -0.677 0.000 0.974 224 G HN 2.101 nan 8.290 nan 0.000 0.552 225 S N -0.264 115.187 115.700 -0.416 0.000 2.378 225 S HA -0.256 4.213 4.470 -0.001 0.000 0.229 225 S C 2.469 176.964 174.600 -0.175 0.000 1.052 225 S CA 2.324 60.419 58.200 -0.174 0.000 1.084 225 S CB -0.366 62.814 63.200 -0.033 0.000 0.950 225 S HN 0.662 nan 8.310 nan 0.000 0.440 226 R N 0.329 120.728 120.500 -0.168 0.000 2.094 226 R HA -0.112 4.228 4.340 -0.001 0.000 0.239 226 R C 2.587 178.802 176.300 -0.141 0.000 1.137 226 R CA 1.626 57.655 56.100 -0.117 0.000 0.943 226 R CB -1.587 28.652 30.300 -0.102 0.000 0.850 226 R HN 0.613 nan 8.270 nan 0.000 0.433 227 G N 0.649 109.294 108.800 -0.259 0.000 2.459 227 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.217 227 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.217 227 G C 1.254 176.093 174.900 -0.102 0.000 1.183 227 G CA 0.756 45.717 45.100 -0.233 0.000 0.776 227 G HN 0.184 nan 8.290 nan 0.000 0.552 228 F N 1.181 121.085 119.950 -0.076 0.000 2.120 228 F HA -0.058 4.468 4.527 -0.000 0.000 0.300 228 F C 2.688 178.451 175.800 -0.062 0.000 1.095 228 F CA -0.052 57.898 58.000 -0.083 0.000 1.249 228 F CB -0.790 38.153 39.000 -0.095 0.000 0.995 228 F HN 0.042 nan 8.300 nan 0.000 0.480 229 I N 0.036 120.679 120.570 0.122 0.000 2.226 229 I HA -0.233 3.937 4.170 -0.001 0.000 0.245 229 I C 2.431 178.567 176.117 0.030 0.000 1.100 229 I CA 1.471 62.807 61.300 0.060 0.000 1.374 229 I CB -1.350 36.668 38.000 0.031 0.000 1.057 229 I HN 0.138 nan 8.210 nan 0.000 0.413 230 E N 1.357 121.564 120.200 0.011 0.000 2.106 230 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 230 E C 2.167 178.772 176.600 0.007 0.000 0.984 230 E CA 0.961 57.361 56.400 -0.001 0.000 0.806 230 E CB -0.092 29.596 29.700 -0.020 0.000 0.750 230 E HN 0.256 nan 8.360 nan 0.000 0.458 231 I N 0.753 121.338 120.570 0.025 0.000 2.127 231 I HA -0.290 3.879 4.170 -0.001 0.000 0.241 231 I C 2.387 178.510 176.117 0.011 0.000 1.075 231 I CA 1.249 62.563 61.300 0.024 0.000 1.334 231 I CB -1.259 36.774 38.000 0.055 0.000 1.040 231 I HN 0.234 nan 8.210 nan 0.000 0.405 232 L N 0.255 121.488 121.223 0.016 0.000 2.127 232 L HA -0.236 4.104 4.340 -0.001 0.000 0.211 232 L C 2.596 179.465 176.870 -0.001 0.000 1.089 232 L CA 1.367 56.207 54.840 -0.000 0.000 0.757 232 L CB -0.636 41.423 42.059 0.000 0.000 0.899 232 L HN 0.278 nan 8.230 nan 0.000 0.434 233 K N 0.161 120.563 120.400 0.004 0.000 2.097 233 K HA -0.109 4.211 4.320 -0.001 0.000 0.205 233 K C 2.078 178.678 176.600 -0.000 0.000 1.050 233 K CA 0.878 57.166 56.287 0.002 0.000 0.938 233 K CB 0.128 32.630 32.500 0.002 0.000 0.718 233 K HN 0.152 nan 8.250 nan 0.000 0.442 234 R N 0.745 121.243 120.500 -0.002 0.000 2.339 234 R HA 0.029 4.369 4.340 -0.001 0.000 0.199 234 R C -0.067 176.229 176.300 -0.006 0.000 1.018 234 R CA 0.268 56.365 56.100 -0.004 0.000 1.036 234 R CB -0.036 30.261 30.300 -0.006 0.000 0.899 234 R HN 0.192 nan 8.270 nan 0.000 0.473 235 R N -0.929 119.567 120.500 -0.008 0.000 3.641 235 R HA -0.137 4.202 4.340 -0.001 0.000 0.286 235 R C 1.130 177.418 176.300 -0.021 0.000 1.153 235 R CA 0.651 56.744 56.100 -0.012 0.000 0.775 235 R CB -3.065 27.231 30.300 -0.006 0.000 1.215 235 R HN 0.142 nan 8.270 nan 0.000 0.474 236 V N -0.318 119.582 119.914 -0.023 0.000 2.287 236 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 236 V C 2.516 178.580 176.094 -0.050 0.000 1.053 236 V CA 2.190 64.471 62.300 -0.032 0.000 1.027 236 V CB -0.358 31.450 31.823 -0.024 0.000 0.646 236 V HN 0.253 nan 8.190 nan 0.000 0.447 237 V N 0.327 120.212 119.914 -0.047 0.000 2.324 237 V HA -0.324 3.795 4.120 -0.001 0.000 0.250 237 V C 2.316 178.370 176.094 -0.066 0.000 1.060 237 V CA 2.373 64.637 62.300 -0.060 0.000 1.042 237 V CB -0.761 31.033 31.823 -0.049 0.000 0.650 237 V HN 0.631 nan 8.190 nan 0.000 0.450 238 D N -0.323 120.049 120.400 -0.047 0.000 2.149 238 D HA -0.202 4.438 4.640 -0.001 0.000 0.198 238 D C 2.216 178.481 176.300 -0.059 0.000 0.990 238 D CA 1.379 55.354 54.000 -0.042 0.000 0.839 238 D CB -0.071 40.716 40.800 -0.022 0.000 0.948 238 D HN 0.480 nan 8.370 nan 0.000 0.460 239 K N 0.231 120.592 120.400 -0.065 0.000 2.057 239 K HA -0.072 4.247 4.320 -0.001 0.000 0.206 239 K C 2.206 178.725 176.600 -0.135 0.000 1.050 239 K CA 0.411 56.649 56.287 -0.081 0.000 0.935 239 K CB 0.160 32.623 32.500 -0.063 0.000 0.715 239 K HN 0.058 nan 8.250 nan 0.000 0.439 240 I N 1.016 121.484 120.570 -0.170 0.000 2.127 240 I HA -0.261 3.909 4.170 -0.001 0.000 0.241 240 I C 2.313 178.271 176.117 -0.265 0.000 1.075 240 I CA 1.420 62.539 61.300 -0.301 0.000 1.334 240 I CB -1.209 36.586 38.000 -0.341 0.000 1.040 240 I HN -0.065 nan 8.210 nan 0.000 0.405 241 V N 1.499 121.316 119.914 -0.162 0.000 2.324 241 V HA -0.254 3.865 4.120 -0.001 0.000 0.250 241 V C 2.743 178.775 176.094 -0.104 0.000 1.060 241 V CA 2.157 64.395 62.300 -0.103 0.000 1.042 241 V CB -1.652 30.137 31.823 -0.056 0.000 0.650 241 V HN 0.556 nan 8.190 nan 0.000 0.450 242 G N -0.545 108.187 108.800 -0.113 0.000 2.440 242 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.218 242 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.218 242 G C 1.465 176.257 174.900 -0.181 0.000 1.154 242 G CA 0.957 45.976 45.100 -0.135 0.000 0.767 242 G HN 0.596 nan 8.290 nan 0.000 0.552 243 E N 0.016 120.108 120.200 -0.181 0.000 2.107 243 E HA -0.047 4.302 4.350 -0.001 0.000 0.191 243 E C 2.736 179.262 176.600 -0.123 0.000 0.982 243 E CA 0.733 57.030 56.400 -0.172 0.000 0.809 243 E CB -0.147 29.450 29.700 -0.172 0.000 0.756 243 E HN 0.325 nan 8.360 nan 0.000 0.459 244 V N 1.727 121.574 119.914 -0.112 0.000 2.490 244 V HA -0.265 3.855 4.120 -0.001 0.000 0.250 244 V C 2.447 178.523 176.094 -0.030 0.000 1.061 244 V CA 1.986 64.268 62.300 -0.030 0.000 1.064 244 V CB -0.497 31.329 31.823 0.006 0.000 0.670 244 V HN 0.144 nan 8.190 nan 0.000 0.461 245 R N 0.657 121.125 120.500 -0.054 0.000 2.062 245 R HA -0.054 4.286 4.340 -0.001 0.000 0.229 245 R C 2.052 178.323 176.300 -0.048 0.000 1.128 245 R CA 1.751 57.831 56.100 -0.034 0.000 0.960 245 R CB -0.803 29.473 30.300 -0.040 0.000 0.855 245 R HN 0.440 nan 8.270 nan 0.000 0.432 246 L N 0.321 121.474 121.223 -0.117 0.000 2.131 246 L HA -0.062 4.278 4.340 -0.001 0.000 0.210 246 L C 2.512 179.344 176.870 -0.063 0.000 1.092 246 L CA 1.267 56.029 54.840 -0.129 0.000 0.759 246 L CB -0.638 41.267 42.059 -0.256 0.000 0.903 246 L HN 0.398 nan 8.230 nan 0.000 0.435 247 A N -0.093 122.693 122.820 -0.056 0.000 1.969 247 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 247 A C 2.148 179.700 177.584 -0.055 0.000 1.169 247 A CA 1.490 53.504 52.037 -0.039 0.000 0.635 247 A CB -0.309 18.681 19.000 -0.017 0.000 0.810 247 A HN 0.464 nan 8.150 nan 0.000 0.445 248 E N -0.340 119.829 120.200 -0.053 0.000 2.152 248 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 248 E C 1.910 178.466 176.600 -0.073 0.000 0.983 248 E CA 1.049 57.381 56.400 -0.113 0.000 0.818 248 E CB -0.120 29.554 29.700 -0.043 0.000 0.758 248 E HN 0.719 nan 8.360 nan 0.000 0.467 249 E N 0.737 120.979 120.200 0.069 0.000 2.106 249 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 249 E C 2.097 178.756 176.600 0.098 0.000 0.984 249 E CA 0.815 57.317 56.400 0.170 0.000 0.806 249 E CB -0.068 29.699 29.700 0.111 0.000 0.750 249 E HN 0.198 nan 8.360 nan 0.000 0.458 250 A N 1.435 124.269 122.820 0.024 0.000 1.972 250 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 250 A C 2.050 179.622 177.584 -0.020 0.000 1.169 250 A CA 1.625 53.666 52.037 0.007 0.000 0.635 250 A CB -0.310 18.685 19.000 -0.008 0.000 0.810 250 A HN 0.125 nan 8.150 nan 0.000 0.446 251 E N -0.967 119.182 120.200 -0.084 0.000 2.150 251 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 251 E C 1.463 177.974 176.600 -0.149 0.000 0.985 251 E CA 1.312 57.620 56.400 -0.154 0.000 0.814 251 E CB -0.482 29.061 29.700 -0.262 0.000 0.752 251 E HN 0.664 nan 8.360 nan 0.000 0.466 252 Y N -0.199 120.090 120.300 -0.020 0.000 2.263 252 Y HA -0.030 4.520 4.550 -0.001 0.000 0.292 252 Y C 2.029 177.910 175.900 -0.031 0.000 1.130 252 Y CA 0.626 58.712 58.100 -0.024 0.000 1.179 252 Y CB -0.097 38.348 38.460 -0.025 0.000 0.998 252 Y HN 0.121 nan 8.280 nan 0.000 0.532 253 I N -0.105 120.533 120.570 0.115 0.000 2.315 253 I HA -0.240 3.930 4.170 -0.001 0.000 0.248 253 I C 1.678 177.800 176.117 0.009 0.000 1.117 253 I CA 1.322 62.648 61.300 0.043 0.000 1.404 253 I CB -0.979 37.035 38.000 0.024 0.000 1.071 253 I HN 0.213 nan 8.210 nan 0.000 0.419 254 D N 0.650 121.050 120.400 0.001 0.000 2.117 254 D HA -0.121 4.519 4.640 -0.001 0.000 0.198 254 D C 2.363 178.657 176.300 -0.011 0.000 0.982 254 D CA 0.942 54.932 54.000 -0.016 0.000 0.828 254 D CB -0.058 40.724 40.800 -0.029 0.000 0.967 254 D HN 0.295 nan 8.370 nan 0.000 0.464 255 R N 0.130 120.633 120.500 0.005 0.000 2.081 255 R HA -0.114 4.226 4.340 -0.001 0.000 0.235 255 R C 2.346 178.656 176.300 0.017 0.000 1.131 255 R CA 0.638 56.748 56.100 0.017 0.000 0.960 255 R CB -0.470 29.860 30.300 0.051 0.000 0.856 255 R HN 0.139 nan 8.270 nan 0.000 0.436 256 L N 0.825 122.060 121.223 0.020 0.000 2.042 256 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 256 L C 1.811 178.650 176.870 -0.052 0.000 1.076 256 L CA 1.671 56.505 54.840 -0.009 0.000 0.749 256 L CB -0.347 41.699 42.059 -0.023 0.000 0.893 256 L HN 0.054 nan 8.230 nan 0.000 0.432 257 L N -0.127 121.063 121.223 -0.056 0.000 2.027 257 L HA -0.161 4.178 4.340 -0.001 0.000 0.206 257 L C 2.570 179.411 176.870 -0.048 0.000 1.074 257 L CA 1.774 56.569 54.840 -0.074 0.000 0.745 257 L CB -1.225 40.798 42.059 -0.060 0.000 0.898 257 L HN 0.391 nan 8.230 nan 0.000 0.433 258 E N -0.895 119.289 120.200 -0.027 0.000 2.118 258 E HA -0.184 4.166 4.350 -0.001 0.000 0.195 258 E C 2.173 178.769 176.600 -0.007 0.000 0.992 258 E CA 1.031 57.422 56.400 -0.016 0.000 0.804 258 E CB -0.463 29.231 29.700 -0.011 0.000 0.741 258 E HN 0.578 nan 8.360 nan 0.000 0.458 259 G N 1.408 110.206 108.800 -0.002 0.000 2.418 259 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.217 259 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.217 259 G C 1.614 176.525 174.900 0.020 0.000 1.158 259 G CA 0.497 45.606 45.100 0.014 0.000 0.771 259 G HN 0.122 nan 8.290 nan 0.000 0.545 260 I N 1.249 121.814 120.570 -0.007 0.000 2.286 260 I HA -0.163 4.007 4.170 -0.001 0.000 0.248 260 I C 3.233 179.353 176.117 0.004 0.000 1.115 260 I CA 0.854 62.149 61.300 -0.007 0.000 1.392 260 I CB -0.093 37.820 38.000 -0.144 0.000 1.065 260 I HN 0.261 nan 8.210 nan 0.000 0.418 261 A N 0.769 123.582 122.820 -0.011 0.000 1.873 261 A HA -0.184 4.135 4.320 -0.001 0.000 0.215 261 A C 2.228 179.817 177.584 0.008 0.000 1.186 261 A CA 1.422 53.457 52.037 -0.004 0.000 0.616 261 A CB -0.352 18.642 19.000 -0.012 0.000 0.823 261 A HN 0.304 nan 8.150 nan 0.000 0.442 262 K N -1.074 119.332 120.400 0.011 0.000 2.486 262 K HA 0.160 4.479 4.320 -0.001 0.000 0.194 262 K C 0.869 177.484 176.600 0.025 0.000 1.033 262 K CA 0.428 56.725 56.287 0.015 0.000 1.004 262 K CB -0.186 32.322 32.500 0.014 0.000 0.798 262 K HN 0.656 nan 8.250 nan 0.000 0.495 263 G N 2.709 111.531 108.800 0.035 0.000 2.338 263 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.296 263 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.296 263 G C -0.573 174.354 174.900 0.046 0.000 1.040 263 G CA 0.436 45.567 45.100 0.051 0.000 1.004 263 G HN 0.329 nan 8.290 nan 0.000 0.509 264 E N -0.487 119.739 120.200 0.045 0.000 2.260 264 E HA 0.622 4.972 4.350 -0.001 0.000 0.266 264 E C 0.858 177.482 176.600 0.040 0.000 0.887 264 E CA -0.893 55.531 56.400 0.040 0.000 0.777 264 E CB 0.606 30.325 29.700 0.031 0.000 1.205 264 E HN 0.368 nan 8.360 nan 0.000 0.414 265 R N 0.874 121.397 120.500 0.038 0.000 3.416 265 R HA -0.159 4.180 4.340 -0.001 0.000 0.263 265 R C -0.493 175.818 176.300 0.018 0.000 1.053 265 R CA 1.099 57.212 56.100 0.021 0.000 0.705 265 R CB -2.241 28.069 30.300 0.017 0.000 1.124 265 R HN 0.334 nan 8.270 nan 0.000 0.444 266 V N -4.546 115.395 119.914 0.045 0.000 3.114 266 V HA 0.999 5.119 4.120 -0.001 0.000 0.308 266 V C -0.676 175.478 176.094 0.099 0.000 1.168 266 V CA -0.470 61.875 62.300 0.074 0.000 1.015 266 V CB 2.608 34.496 31.823 0.108 0.000 1.050 266 V HN 0.242 nan 8.190 nan 0.000 0.433 267 A N 2.450 125.338 122.820 0.113 0.000 2.486 267 A HA 1.018 5.338 4.320 -0.001 0.000 0.300 267 A C -1.457 176.218 177.584 0.152 0.000 1.048 267 A CA -0.578 51.489 52.037 0.051 0.000 0.696 267 A CB 1.896 20.887 19.000 -0.014 0.000 1.278 267 A HN 2.235 nan 8.150 nan 0.000 0.405 268 Y N -0.876 119.399 120.300 -0.042 0.000 2.513 268 Y HA 0.788 5.338 4.550 -0.001 0.000 0.340 268 Y C 0.143 176.009 175.900 -0.055 0.000 1.055 268 Y CA -1.105 56.957 58.100 -0.063 0.000 1.020 268 Y CB 0.910 39.338 38.460 -0.054 0.000 1.301 268 Y HN 2.326 nan 8.280 nan 0.000 0.453 269 G N 1.316 110.117 108.800 0.001 0.000 2.697 269 G HA2 0.020 3.980 3.960 -0.001 0.000 0.686 269 G HA3 0.020 3.980 3.960 -0.001 0.000 0.686 269 G C -0.458 174.414 174.900 -0.047 0.000 1.179 269 G CA -0.441 44.639 45.100 -0.033 0.000 0.765 269 G HN 1.300 nan 8.290 nan 0.000 0.649 270 L N 0.852 122.088 121.223 0.021 0.000 2.012 270 L HA 0.014 4.354 4.340 -0.001 0.000 0.210 270 L C 2.404 179.286 176.870 0.020 0.000 1.073 270 L CA 3.078 57.971 54.840 0.088 0.000 0.748 270 L CB -0.547 41.682 42.059 0.283 0.000 0.891 270 L HN 0.702 nan 8.230 nan 0.000 0.431 271 D N -0.447 119.947 120.400 -0.010 0.000 2.104 271 D HA -0.253 4.386 4.640 -0.001 0.000 0.194 271 D C 2.060 178.331 176.300 -0.048 0.000 0.994 271 D CA 1.686 55.661 54.000 -0.041 0.000 0.830 271 D CB -0.046 40.726 40.800 -0.046 0.000 0.959 271 D HN 0.557 nan 8.370 nan 0.000 0.452 272 E N 0.279 120.433 120.200 -0.076 0.000 2.051 272 E HA -0.133 4.217 4.350 -0.001 0.000 0.192 272 E C 2.236 178.811 176.600 -0.042 0.000 0.991 272 E CA 0.635 56.981 56.400 -0.089 0.000 0.799 272 E CB 0.194 29.777 29.700 -0.195 0.000 0.748 272 E HN -0.011 nan 8.360 nan 0.000 0.449 273 V N 0.766 120.657 119.914 -0.037 0.000 2.343 273 V HA -0.259 3.861 4.120 -0.001 0.000 0.247 273 V C 2.324 178.437 176.094 0.030 0.000 1.051 273 V CA 1.937 64.230 62.300 -0.010 0.000 1.036 273 V CB -0.450 31.355 31.823 -0.029 0.000 0.654 273 V HN 0.226 nan 8.190 nan 0.000 0.451 274 R N -0.370 120.142 120.500 0.020 0.000 2.092 274 R HA -0.172 4.167 4.340 -0.001 0.000 0.231 274 R C 2.415 178.734 176.300 0.032 0.000 1.119 274 R CA 1.588 57.709 56.100 0.036 0.000 0.970 274 R CB -0.262 30.019 30.300 -0.032 0.000 0.864 274 R HN 0.631 nan 8.270 nan 0.000 0.440 275 E N 0.485 120.689 120.200 0.008 0.000 2.051 275 E HA -0.204 4.146 4.350 -0.001 0.000 0.192 275 E C 1.900 178.540 176.600 0.066 0.000 0.991 275 E CA 1.273 57.681 56.400 0.013 0.000 0.799 275 E CB -0.036 29.686 29.700 0.037 0.000 0.748 275 E HN 0.367 nan 8.360 nan 0.000 0.449 276 A N 0.277 123.154 122.820 0.095 0.000 1.933 276 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 276 A C 1.953 179.610 177.584 0.121 0.000 1.175 276 A CA 1.899 54.013 52.037 0.128 0.000 0.628 276 A CB -0.883 18.144 19.000 0.045 0.000 0.814 276 A HN 0.454 nan 8.150 nan 0.000 0.444 277 H N 0.595 119.660 119.070 -0.009 0.000 2.421 277 H HA -0.093 4.463 4.556 -0.001 0.000 0.298 277 H C 1.940 177.240 175.328 -0.046 0.000 1.087 277 H CA 1.530 57.569 56.048 -0.017 0.000 1.330 277 H CB -0.221 29.536 29.762 -0.009 0.000 1.388 277 H HN 0.576 nan 8.280 nan 0.000 0.526 278 N N -0.346 118.248 118.700 -0.177 0.000 2.348 278 N HA -0.195 4.544 4.740 -0.001 0.000 0.185 278 N C 0.196 175.432 175.510 -0.457 0.000 1.019 278 N CA 1.051 53.866 53.050 -0.391 0.000 0.880 278 N CB -0.056 38.115 38.487 -0.526 0.000 0.965 278 N HN 0.446 nan 8.380 nan 0.000 0.437 279 Y N 0.314 120.612 120.300 -0.004 0.000 2.555 279 Y HA 0.383 4.932 4.550 -0.001 0.000 0.259 279 Y C 0.305 176.261 175.900 0.094 0.000 1.179 279 Y CA -0.504 57.647 58.100 0.086 0.000 1.230 279 Y CB 0.410 39.002 38.460 0.221 0.000 1.146 279 Y HN -0.166 nan 8.280 nan 0.000 0.526 280 R N 0.089 120.610 120.500 0.034 0.000 3.322 280 R HA -0.212 4.128 4.340 -0.001 0.000 0.253 280 R C 0.716 177.036 176.300 0.034 0.000 0.987 280 R CA 0.700 56.802 56.100 0.003 0.000 0.666 280 R CB -1.979 28.329 30.300 0.013 0.000 1.072 280 R HN 0.457 nan 8.270 nan 0.000 0.447 281 A N -0.316 122.456 122.820 -0.081 0.000 2.307 281 A HA 0.205 4.525 4.320 -0.001 0.000 0.218 281 A C 0.649 178.047 177.584 -0.311 0.000 1.228 281 A CA -0.098 51.627 52.037 -0.519 0.000 0.857 281 A CB 0.273 18.767 19.000 -0.843 0.000 0.897 281 A HN 0.175 nan 8.150 nan 0.000 0.495 282 I N 0.554 121.066 120.570 -0.096 0.000 2.322 282 I HA 0.129 4.299 4.170 -0.001 0.000 0.292 282 I C 1.265 177.355 176.117 -0.046 0.000 1.060 282 I CA 0.115 61.382 61.300 -0.055 0.000 1.309 282 I CB 1.062 39.074 38.000 0.019 0.000 1.415 282 I HN 0.452 nan 8.210 nan 0.000 0.492 283 E N 4.950 125.112 120.200 -0.064 0.000 2.057 283 E HA 0.097 4.446 4.350 -0.001 0.000 0.190 283 E C -0.402 176.173 176.600 -0.042 0.000 0.969 283 E CA 0.801 57.179 56.400 -0.035 0.000 0.812 283 E CB 0.635 30.318 29.700 -0.027 0.000 0.777 283 E HN 0.366 nan 8.360 nan 0.000 0.455 284 V N 2.397 122.270 119.914 -0.068 0.000 2.482 284 V HA 0.265 4.385 4.120 -0.001 0.000 0.295 284 V C -0.798 175.205 176.094 -0.152 0.000 1.026 284 V CA -0.764 61.459 62.300 -0.127 0.000 0.856 284 V CB 1.544 33.269 31.823 -0.164 0.000 1.001 284 V HN 0.194 nan 8.190 nan 0.000 0.424 285 L N 6.714 127.834 121.223 -0.171 0.000 2.264 285 L HA 0.599 4.938 4.340 -0.001 0.000 0.289 285 L C -0.633 176.101 176.870 -0.227 0.000 1.044 285 L CA 0.258 54.991 54.840 -0.177 0.000 0.807 285 L CB 0.825 42.779 42.059 -0.176 0.000 1.192 285 L HN 0.544 nan 8.230 nan 0.000 0.425 286 L N 6.303 127.402 121.223 -0.206 0.000 2.296 286 L HA 0.698 5.038 4.340 -0.001 0.000 0.286 286 L C -0.643 176.107 176.870 -0.200 0.000 1.023 286 L CA -0.776 53.940 54.840 -0.208 0.000 0.812 286 L CB 1.752 43.712 42.059 -0.164 0.000 1.223 286 L HN 0.438 nan 8.230 nan 0.000 0.421 287 V N 2.508 122.307 119.914 -0.191 0.000 2.888 287 V HA 0.775 4.895 4.120 -0.001 0.000 0.309 287 V C -0.499 175.528 176.094 -0.112 0.000 1.114 287 V CA -0.402 61.785 62.300 -0.188 0.000 0.940 287 V CB 2.203 33.918 31.823 -0.179 0.000 1.021 287 V HN 0.844 nan 8.190 nan 0.000 0.426 288 A N 3.796 126.572 122.820 -0.073 0.000 2.331 288 A HA 0.502 4.822 4.320 -0.001 0.000 0.283 288 A C 1.045 178.653 177.584 0.039 0.000 1.142 288 A CA 0.186 52.222 52.037 -0.002 0.000 0.812 288 A CB 0.524 19.536 19.000 0.021 0.000 1.074 288 A HN 1.083 nan 8.150 nan 0.000 0.497 289 D N 1.999 122.404 120.400 0.008 0.000 2.133 289 D HA -0.262 4.377 4.640 -0.001 0.000 0.195 289 D C 1.098 177.397 176.300 -0.002 0.000 0.997 289 D CA 2.018 56.009 54.000 -0.014 0.000 0.840 289 D CB -0.405 40.385 40.800 -0.017 0.000 0.947 289 D HN 0.775 nan 8.370 nan 0.000 0.452 290 E N -0.719 119.498 120.200 0.029 0.000 2.118 290 E HA -0.142 4.208 4.350 -0.001 0.000 0.195 290 E C 1.886 178.516 176.600 0.051 0.000 0.992 290 E CA 0.669 57.088 56.400 0.032 0.000 0.804 290 E CB -0.350 29.378 29.700 0.048 0.000 0.741 290 E HN 0.313 nan 8.360 nan 0.000 0.458 291 F N 1.377 121.294 119.950 -0.054 0.000 2.102 291 F HA -0.205 4.322 4.527 -0.001 0.000 0.298 291 F C 1.929 177.674 175.800 -0.092 0.000 1.105 291 F CA 1.316 59.286 58.000 -0.049 0.000 1.239 291 F CB -0.156 38.820 39.000 -0.041 0.000 0.991 291 F HN -0.075 nan 8.300 nan 0.000 0.474 292 L N -0.235 120.982 121.223 -0.010 0.000 2.012 292 L HA -0.279 4.061 4.340 -0.001 0.000 0.210 292 L C 2.545 179.252 176.870 -0.271 0.000 1.073 292 L CA 1.379 56.106 54.840 -0.189 0.000 0.748 292 L CB -0.915 41.037 42.059 -0.179 0.000 0.891 292 L HN 0.235 nan 8.230 nan 0.000 0.431 293 L N -0.659 120.443 121.223 -0.202 0.000 2.012 293 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 293 L C 2.797 179.543 176.870 -0.208 0.000 1.073 293 L CA 1.296 56.016 54.840 -0.199 0.000 0.748 293 L CB -0.610 41.366 42.059 -0.139 0.000 0.891 293 L HN 0.335 nan 8.230 nan 0.000 0.431 294 E N -0.177 119.905 120.200 -0.197 0.000 2.072 294 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 294 E C 2.125 178.582 176.600 -0.239 0.000 0.985 294 E CA 0.878 57.171 56.400 -0.177 0.000 0.801 294 E CB -0.091 29.525 29.700 -0.140 0.000 0.750 294 E HN 0.461 nan 8.360 nan 0.000 0.452 295 E N 0.736 120.688 120.200 -0.412 0.000 2.107 295 E HA -0.120 4.230 4.350 -0.001 0.000 0.191 295 E C 2.058 178.378 176.600 -0.468 0.000 0.982 295 E CA 0.374 56.503 56.400 -0.452 0.000 0.809 295 E CB -0.285 28.955 29.700 -0.767 0.000 0.756 295 E HN 0.158 nan 8.360 nan 0.000 0.459 296 R N 0.972 121.219 120.500 -0.421 0.000 2.200 296 R HA -0.130 4.209 4.340 -0.001 0.000 0.234 296 R C 1.682 177.865 176.300 -0.196 0.000 1.127 296 R CA 0.909 56.813 56.100 -0.327 0.000 0.989 296 R CB 0.195 30.357 30.300 -0.230 0.000 0.869 296 R HN 0.039 nan 8.270 nan 0.000 0.459 297 E N 0.187 120.291 120.200 -0.161 0.000 2.208 297 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 297 E C 1.329 177.915 176.600 -0.022 0.000 0.988 297 E CA 1.071 57.421 56.400 -0.084 0.000 0.828 297 E CB 0.243 29.900 29.700 -0.073 0.000 0.763 297 E HN 0.424 nan 8.360 nan 0.000 0.478 298 K N -0.788 119.617 120.400 0.008 0.000 2.313 298 K HA 0.058 4.377 4.320 -0.001 0.000 0.197 298 K C 0.903 177.668 176.600 0.276 0.000 1.061 298 K CA 0.383 56.757 56.287 0.145 0.000 0.980 298 K CB 0.735 33.368 32.500 0.222 0.000 0.888 298 K HN 0.049 nan 8.250 nan 0.000 0.502 299 W N -0.217 121.060 121.300 -0.038 0.000 2.959 299 W HA 0.279 4.938 4.660 -0.000 0.000 0.358 299 W C -1.619 174.902 176.519 0.004 0.000 1.228 299 W CA -1.028 56.309 57.345 -0.014 0.000 1.183 299 W CB 0.058 29.510 29.460 -0.013 0.000 1.467 299 W HN -0.222 nan 8.180 nan 0.000 0.578 300 D N 1.783 122.240 120.400 0.096 0.000 2.662 300 D HA 0.104 4.744 4.640 -0.001 0.000 0.228 300 D C 1.303 177.384 176.300 -0.365 0.000 1.093 300 D CA 0.205 54.167 54.000 -0.063 0.000 1.075 300 D CB 0.243 41.104 40.800 0.103 0.000 1.122 300 D HN 0.304 nan 8.370 nan 0.000 0.475 301 V N 2.441 121.736 119.914 -1.033 0.000 2.469 301 V HA -0.224 3.895 4.120 -0.001 0.000 0.251 301 V C 1.349 177.195 176.094 -0.413 0.000 1.064 301 V CA 1.925 63.431 62.300 -1.324 0.000 1.066 301 V CB -0.109 31.025 31.823 -1.148 0.000 0.667 301 V HN 0.420 nan 8.190 nan 0.000 0.461 302 D N 0.184 120.513 120.400 -0.118 0.000 2.264 302 D HA -0.089 4.551 4.640 -0.001 0.000 0.208 302 D C 2.048 178.433 176.300 0.141 0.000 0.966 302 D CA 1.352 55.480 54.000 0.214 0.000 0.864 302 D CB -0.327 40.790 40.800 0.529 0.000 0.933 302 D HN 0.603 nan 8.370 nan 0.000 0.499 303 G N 1.329 110.164 108.800 0.058 0.000 2.422 303 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.218 303 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.218 303 G C 1.639 176.588 174.900 0.082 0.000 1.146 303 G CA 0.315 45.460 45.100 0.075 0.000 0.769 303 G HN 0.217 nan 8.290 nan 0.000 0.547 304 L N 0.198 121.464 121.223 0.070 0.000 1.989 304 L HA 0.020 4.360 4.340 -0.001 0.000 0.211 304 L C 2.597 179.396 176.870 -0.119 0.000 1.071 304 L CA 1.548 56.365 54.840 -0.037 0.000 0.749 304 L CB -0.668 41.417 42.059 0.044 0.000 0.890 304 L HN 0.130 nan 8.230 nan 0.000 0.431 305 L N -0.307 120.861 121.223 -0.091 0.000 2.042 305 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 305 L C 2.724 179.593 176.870 -0.001 0.000 1.076 305 L CA 1.846 56.584 54.840 -0.169 0.000 0.749 305 L CB -0.826 40.965 42.059 -0.447 0.000 0.893 305 L HN 0.261 nan 8.230 nan 0.000 0.432 306 R N -0.587 119.994 120.500 0.136 0.000 2.073 306 R HA -0.148 4.192 4.340 -0.001 0.000 0.234 306 R C 2.167 178.531 176.300 0.106 0.000 1.134 306 R CA 1.399 57.587 56.100 0.146 0.000 0.952 306 R CB -0.472 29.835 30.300 0.012 0.000 0.850 306 R HN 0.450 nan 8.270 nan 0.000 0.433 307 E N 0.389 120.652 120.200 0.106 0.000 2.110 307 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 307 E C 2.067 178.800 176.600 0.222 0.000 0.988 307 E CA 1.263 57.772 56.400 0.182 0.000 0.804 307 E CB 0.004 29.897 29.700 0.321 0.000 0.745 307 E HN 0.106 nan 8.360 nan 0.000 0.458 308 V N 1.641 121.638 119.914 0.138 0.000 2.295 308 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 308 V C 2.065 178.212 176.094 0.088 0.000 1.049 308 V CA 1.924 64.293 62.300 0.116 0.000 1.024 308 V CB -0.421 31.390 31.823 -0.020 0.000 0.648 308 V HN 0.254 nan 8.190 nan 0.000 0.447 309 E N -0.113 120.134 120.200 0.078 0.000 2.051 309 E HA -0.253 4.097 4.350 -0.001 0.000 0.192 309 E C 2.146 178.800 176.600 0.090 0.000 0.991 309 E CA 1.339 57.795 56.400 0.092 0.000 0.799 309 E CB -0.226 29.563 29.700 0.148 0.000 0.748 309 E HN 0.658 nan 8.360 nan 0.000 0.449 310 E N 0.385 120.642 120.200 0.095 0.000 2.333 310 E HA -0.107 4.242 4.350 -0.001 0.000 0.200 310 E C 1.040 177.682 176.600 0.071 0.000 1.010 310 E CA 0.600 57.047 56.400 0.078 0.000 0.841 310 E CB 0.066 29.811 29.700 0.075 0.000 0.757 310 E HN -0.038 nan 8.360 nan 0.000 0.508 311 S N -1.030 114.717 115.700 0.080 0.000 2.574 311 S HA 0.253 4.723 4.470 -0.001 0.000 0.242 311 S C 0.866 175.503 174.600 0.062 0.000 0.982 311 S CA 0.346 58.587 58.200 0.069 0.000 0.977 311 S CB 1.099 64.344 63.200 0.075 0.000 0.814 311 S HN 0.471 nan 8.310 nan 0.000 0.464 312 G N 1.235 110.070 108.800 0.059 0.000 2.159 312 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.256 312 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.256 312 G C 0.360 175.286 174.900 0.044 0.000 0.977 312 G CA -0.169 44.961 45.100 0.050 0.000 0.652 312 G HN 0.794 nan 8.290 nan 0.000 0.531 313 G N -0.521 108.305 108.800 0.044 0.000 2.507 313 G HA2 0.539 4.498 3.960 -0.001 0.000 0.271 313 G HA3 0.539 4.498 3.960 -0.001 0.000 0.271 313 G C -0.165 174.742 174.900 0.011 0.000 1.189 313 G CA 0.099 45.212 45.100 0.021 0.000 0.859 313 G HN 0.467 nan 8.290 nan 0.000 0.542 314 K N 0.261 120.649 120.400 -0.021 0.000 2.182 314 K HA 0.543 4.863 4.320 -0.001 0.000 0.262 314 K C -0.884 175.654 176.600 -0.102 0.000 0.957 314 K CA -0.594 55.674 56.287 -0.032 0.000 0.842 314 K CB 1.759 34.240 32.500 -0.032 0.000 1.099 314 K HN 0.215 nan 8.250 nan 0.000 0.438 315 V N 3.758 123.611 119.914 -0.103 0.000 2.483 315 V HA 0.387 4.507 4.120 -0.001 0.000 0.295 315 V C -0.608 175.361 176.094 -0.208 0.000 1.035 315 V CA -0.854 61.319 62.300 -0.213 0.000 0.896 315 V CB 1.693 33.306 31.823 -0.350 0.000 0.986 315 V HN 0.513 nan 8.190 nan 0.000 0.447 316 V N 6.081 125.840 119.914 -0.258 0.000 2.419 316 V HA 0.451 4.570 4.120 -0.001 0.000 0.287 316 V C -0.349 175.632 176.094 -0.189 0.000 1.017 316 V CA -0.252 61.917 62.300 -0.219 0.000 0.844 316 V CB 1.548 33.167 31.823 -0.340 0.000 1.011 316 V HN 0.693 nan 8.190 nan 0.000 0.429 317 I N 5.975 126.455 120.570 -0.150 0.000 2.297 317 I HA 0.427 4.597 4.170 -0.001 0.000 0.291 317 I C 0.061 176.155 176.117 -0.038 0.000 1.033 317 I CA -0.045 61.180 61.300 -0.126 0.000 1.253 317 I CB 1.103 39.012 38.000 -0.151 0.000 1.396 317 I HN 0.436 nan 8.210 nan 0.000 0.476 318 M N 4.691 124.279 119.600 -0.019 0.000 2.363 318 M HA 0.297 4.777 4.480 -0.001 0.000 0.343 318 M C 0.183 176.521 176.300 0.063 0.000 1.165 318 M CA -0.363 54.964 55.300 0.046 0.000 1.046 318 M CB 1.792 34.421 32.600 0.047 0.000 1.648 318 M HN 0.483 nan 8.290 nan 0.000 0.452 319 S N 0.801 116.582 115.700 0.135 0.000 2.489 319 S HA 0.154 4.623 4.470 -0.001 0.000 0.277 319 S C 1.215 175.833 174.600 0.030 0.000 1.230 319 S CA -0.663 57.588 58.200 0.085 0.000 1.053 319 S CB 0.582 63.855 63.200 0.122 0.000 0.955 319 S HN 0.837 nan 8.310 nan 0.000 0.488 320 T N 1.526 116.066 114.554 -0.022 0.000 3.139 320 T HA -0.044 4.306 4.350 -0.001 0.000 0.267 320 T C 1.185 175.806 174.700 -0.133 0.000 1.164 320 T CA 1.051 63.127 62.100 -0.039 0.000 1.075 320 T CB -0.330 68.525 68.868 -0.022 0.000 0.904 320 T HN 0.806 nan 8.240 nan 0.000 0.540 321 E N -0.293 119.723 120.200 -0.306 0.000 2.274 321 E HA 0.039 4.389 4.350 -0.001 0.000 0.194 321 E C -0.376 175.803 176.600 -0.702 0.000 0.996 321 E CA 0.435 56.487 56.400 -0.579 0.000 0.840 321 E CB 0.108 29.260 29.700 -0.913 0.000 0.772 321 E HN 0.609 nan 8.360 nan 0.000 0.491 322 F N -0.126 119.830 119.950 0.009 0.000 2.572 322 F HA 0.261 4.788 4.527 -0.001 0.000 0.342 322 F C 1.491 177.295 175.800 0.007 0.000 1.064 322 F CA -1.038 56.966 58.000 0.008 0.000 1.008 322 F CB 0.569 39.574 39.000 0.009 0.000 1.303 322 F HN -0.267 nan 8.300 nan 0.000 0.492 323 E N 0.623 120.954 120.200 0.218 0.000 2.051 323 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 323 E C -0.675 175.980 176.600 0.091 0.000 0.991 323 E CA 1.574 58.041 56.400 0.112 0.000 0.799 323 E CB -1.650 28.100 29.700 0.085 0.000 0.748 323 E HN 0.414 nan 8.360 nan 0.000 0.449 324 P HA -0.148 nan 4.420 nan 0.000 0.216 324 P C 1.498 178.835 177.300 0.063 0.000 1.157 324 P CA 2.127 65.272 63.100 0.075 0.000 0.880 324 P CB -0.270 31.479 31.700 0.083 0.000 0.791 325 G N -0.404 108.446 108.800 0.084 0.000 2.422 325 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.218 325 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.218 325 G C 1.438 176.355 174.900 0.028 0.000 1.140 325 G CA 0.571 45.701 45.100 0.050 0.000 0.775 325 G HN 0.269 nan 8.290 nan 0.000 0.545 326 K N 0.020 120.440 120.400 0.032 0.000 2.026 326 K HA -0.033 4.287 4.320 -0.001 0.000 0.208 326 K C 2.767 179.374 176.600 0.013 0.000 1.048 326 K CA 0.762 57.061 56.287 0.019 0.000 0.929 326 K CB -0.118 32.394 32.500 0.019 0.000 0.713 326 K HN 0.021 nan 8.250 nan 0.000 0.439 327 R N 1.016 121.524 120.500 0.013 0.000 2.083 327 R HA -0.128 4.212 4.340 -0.001 0.000 0.237 327 R C 2.347 178.638 176.300 -0.015 0.000 1.137 327 R CA 0.982 57.080 56.100 -0.002 0.000 0.951 327 R CB -1.137 29.161 30.300 -0.003 0.000 0.851 327 R HN 0.180 nan 8.270 nan 0.000 0.434 328 L N 0.934 122.149 121.223 -0.014 0.000 2.043 328 L HA -0.153 4.187 4.340 -0.001 0.000 0.212 328 L C 2.189 179.039 176.870 -0.033 0.000 1.075 328 L CA 1.752 56.571 54.840 -0.034 0.000 0.752 328 L CB -0.481 41.555 42.059 -0.038 0.000 0.891 328 L HN 0.084 nan 8.230 nan 0.000 0.432 329 M N -1.282 118.312 119.600 -0.009 0.000 2.117 329 M HA -0.159 4.321 4.480 -0.001 0.000 0.262 329 M C 2.389 178.699 176.300 0.017 0.000 1.065 329 M CA 1.591 56.899 55.300 0.013 0.000 1.114 329 M CB -1.346 31.272 32.600 0.031 0.000 1.361 329 M HN 0.274 nan 8.290 nan 0.000 0.408 330 S N 0.651 116.356 115.700 0.008 0.000 2.419 330 S HA -0.061 4.409 4.470 -0.001 0.000 0.235 330 S C 1.736 176.342 174.600 0.010 0.000 1.019 330 S CA 0.869 59.075 58.200 0.009 0.000 0.982 330 S CB -0.267 62.932 63.200 -0.002 0.000 0.789 330 S HN 0.441 nan 8.310 nan 0.000 0.490 331 L N 0.227 121.448 121.223 -0.005 0.000 2.629 331 L HA 0.280 4.619 4.340 -0.001 0.000 0.230 331 L C 1.488 178.404 176.870 0.077 0.000 1.151 331 L CA 0.305 55.153 54.840 0.013 0.000 0.924 331 L CB 0.089 42.102 42.059 -0.077 0.000 1.137 331 L HN 0.482 nan 8.230 nan 0.000 0.457 332 G N -1.246 107.579 108.800 0.043 0.000 2.192 332 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.193 332 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.193 332 G C 0.899 175.763 174.900 -0.060 0.000 0.999 332 G CA -0.289 44.833 45.100 0.035 0.000 0.659 332 G HN 0.457 nan 8.290 nan 0.000 0.503 333 G N -0.667 108.073 108.800 -0.099 0.000 2.212 333 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.266 333 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.266 333 G C 0.350 174.893 174.900 -0.595 0.000 0.978 333 G CA 0.993 45.968 45.100 -0.209 0.000 0.632 333 G HN 1.900 nan 8.290 nan 0.000 0.537 334 I N -0.445 119.780 120.570 -0.574 0.000 2.710 334 I HA 0.653 4.823 4.170 -0.001 0.000 0.290 334 I C -0.663 175.303 176.117 -0.251 0.000 1.318 334 I CA -0.197 60.767 61.300 -0.560 0.000 1.045 334 I CB 1.680 39.097 38.000 -0.973 0.000 1.307 334 I HN 0.793 nan 8.210 nan 0.000 0.424 335 A N 5.108 127.830 122.820 -0.164 0.000 2.583 335 A HA 1.033 5.353 4.320 -0.001 0.000 0.289 335 A C -1.761 175.781 177.584 -0.069 0.000 1.151 335 A CA -0.154 51.852 52.037 -0.051 0.000 0.695 335 A CB 1.860 20.860 19.000 0.000 0.000 1.290 335 A HN 1.278 nan 8.150 nan 0.000 0.419 336 A N -0.105 122.700 122.820 -0.025 0.000 2.574 336 A HA 0.666 4.985 4.320 -0.001 0.000 0.297 336 A C -1.523 176.047 177.584 -0.024 0.000 1.062 336 A CA -0.399 51.609 52.037 -0.048 0.000 0.686 336 A CB 0.863 19.831 19.000 -0.052 0.000 1.285 336 A HN 0.906 nan 8.150 nan 0.000 0.403 337 L N 2.854 124.054 121.223 -0.038 0.000 2.257 337 L HA 0.426 4.766 4.340 -0.001 0.000 0.290 337 L C -0.464 176.377 176.870 -0.048 0.000 1.044 337 L CA -0.318 54.512 54.840 -0.017 0.000 0.810 337 L CB 0.835 42.899 42.059 0.009 0.000 1.193 337 L HN 0.600 nan 8.230 nan 0.000 0.425 338 L N 3.159 124.344 121.223 -0.063 0.000 2.399 338 L HA 0.403 4.742 4.340 -0.001 0.000 0.265 338 L C 1.224 178.002 176.870 -0.153 0.000 1.089 338 L CA -0.607 54.145 54.840 -0.147 0.000 0.802 338 L CB 1.123 43.077 42.059 -0.175 0.000 1.180 338 L HN 0.604 nan 8.230 nan 0.000 0.454 339 R N 0.892 121.212 120.500 -0.299 0.000 2.210 339 R HA 0.183 4.522 4.340 -0.001 0.000 0.203 339 R C -0.773 175.530 176.300 0.005 0.000 1.010 339 R CA 0.629 56.636 56.100 -0.155 0.000 1.008 339 R CB 0.164 30.377 30.300 -0.145 0.000 0.923 339 R HN 0.557 nan 8.270 nan 0.000 0.469 340 F N -3.308 116.652 119.950 0.017 0.000 2.744 340 F HA 0.367 4.893 4.527 -0.000 0.000 0.311 340 F C -1.147 174.652 175.800 -0.003 0.000 1.144 340 F CA -1.709 56.292 58.000 0.001 0.000 0.938 340 F CB 0.471 39.463 39.000 -0.014 0.000 1.292 340 F HN -0.344 nan 8.300 nan 0.000 0.444 341 N N 0.534 119.386 118.700 0.253 0.000 2.371 341 N HA 0.372 5.112 4.740 -0.001 0.000 0.243 341 N C 0.581 176.215 175.510 0.207 0.000 1.287 341 N CA 0.567 53.705 53.050 0.147 0.000 0.911 341 N CB 1.903 40.444 38.487 0.091 0.000 1.142 341 N HN 0.855 nan 8.380 nan 0.000 0.451 342 V N -2.424 117.553 119.914 0.105 0.000 3.356 342 V HA 0.219 4.338 4.120 -0.001 0.000 0.274 342 V C 1.417 177.534 176.094 0.038 0.000 1.631 342 V CA -0.228 62.116 62.300 0.074 0.000 1.025 342 V CB 0.279 32.198 31.823 0.159 0.000 0.840 342 V HN 0.264 nan 8.190 nan 0.000 0.419 343 K N 2.499 122.922 120.400 0.037 0.000 2.211 343 K HA 0.097 4.417 4.320 -0.001 0.000 0.204 343 K C 1.371 177.978 176.600 0.012 0.000 1.047 343 K CA 1.235 57.538 56.287 0.026 0.000 0.935 343 K CB -0.731 31.780 32.500 0.017 0.000 0.728 343 K HN 0.703 nan 8.250 nan 0.000 0.452 344 G N 0.000 108.797 108.800 -0.005 0.000 5.446 344 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 344 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 344 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 344 G HN 0.000 nan 8.290 nan 0.000 0.925