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 2x5i_1_B DATA FIRST_RESID 9 DATA SEQUENCE SDRVRSLTLG NSTITTQESA NVVVGYGRWP EYLRDDEATA EDQPTQPDVA DATA SEQUENCE TCRFYTLESV QWEKNSAGWW WKFPEALKDM GLFGQNMLYH YLGRAGYTIH DATA SEQUENCE VQCNASKFHQ GCLLVVCVPE AEMGCSQTDK EVAAMNLTKG EAAHKFEPTK DATA SEQUENCE TNGEHTVQSI VCNAGMGVGV GNLTIYPHQW INLRTNNCAT IVMPYVNSVP DATA SEQUENCE MDNMFRHYNF TLMVIPFAPL DYAAQASEYV PVTVTIAPMC AEYNGLRLAY DATA SEQUENCE QQ 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.601 174.600 0.002 0.000 1.055 9 S CA 0.000 58.201 58.200 0.001 0.000 1.107 9 S CB 0.000 63.201 63.200 0.002 0.000 0.593 10 D N 3.749 124.151 120.400 0.003 0.000 2.349 10 D HA 0.064 4.704 4.640 -0.000 0.000 0.224 10 D C 1.559 177.863 176.300 0.008 0.000 1.029 10 D CA -0.042 53.961 54.000 0.005 0.000 0.879 10 D CB 0.123 40.926 40.800 0.005 0.000 0.906 10 D HN 0.319 nan 8.370 nan 0.000 0.528 11 R N 0.687 121.192 120.500 0.008 0.000 2.066 11 R HA 0.023 4.363 4.340 -0.000 0.000 0.232 11 R C 1.001 177.307 176.300 0.011 0.000 1.131 11 R CA 0.727 56.834 56.100 0.011 0.000 0.955 11 R CB -0.755 29.551 30.300 0.010 0.000 0.851 11 R HN 0.342 nan 8.270 nan 0.000 0.432 12 V N 0.131 120.049 119.914 0.006 0.000 2.649 12 V HA 0.498 4.618 4.120 -0.000 0.000 0.292 12 V C 0.132 176.226 176.094 -0.001 0.000 1.055 12 V CA -0.748 61.553 62.300 0.002 0.000 1.023 12 V CB 1.284 33.107 31.823 -0.000 0.000 0.992 12 V HN 0.208 nan 8.190 nan 0.000 0.480 13 R N 2.895 123.391 120.500 -0.008 0.000 2.710 13 R HA 0.696 5.036 4.340 -0.000 0.000 0.270 13 R C -1.353 174.926 176.300 -0.034 0.000 1.021 13 R CA -0.278 55.813 56.100 -0.014 0.000 0.889 13 R CB 2.242 32.537 30.300 -0.009 0.000 1.243 13 R HN 0.925 nan 8.270 nan 0.000 0.464 14 S N 2.948 118.630 115.700 -0.030 0.000 2.538 14 S HA 0.616 5.086 4.470 -0.000 0.000 0.288 14 S C -1.411 173.176 174.600 -0.022 0.000 1.108 14 S CA -0.725 57.451 58.200 -0.040 0.000 0.971 14 S CB 1.042 64.230 63.200 -0.021 0.000 1.041 14 S HN 0.464 nan 8.310 nan 0.000 0.483 15 L N 3.505 124.709 121.223 -0.033 0.000 2.362 15 L HA 0.610 4.950 4.340 -0.000 0.000 0.275 15 L C -0.617 176.352 176.870 0.166 0.000 0.998 15 L CA -0.650 54.234 54.840 0.074 0.000 0.820 15 L CB 2.348 44.451 42.059 0.075 0.000 1.270 15 L HN 0.580 nan 8.230 nan 0.000 0.415 16 T N 4.613 119.260 114.554 0.155 0.000 2.890 16 T HA 0.617 4.967 4.350 -0.000 0.000 0.295 16 T C -0.531 174.189 174.700 0.033 0.000 0.993 16 T CA -0.345 61.823 62.100 0.113 0.000 0.979 16 T CB 1.095 69.993 68.868 0.049 0.000 0.967 16 T HN 0.307 nan 8.240 nan 0.000 0.441 17 L N 3.043 124.244 121.223 -0.036 0.000 2.441 17 L HA 0.626 4.966 4.340 -0.000 0.000 0.270 17 L C 0.971 177.745 176.870 -0.160 0.000 0.973 17 L CA -0.632 54.087 54.840 -0.201 0.000 0.842 17 L CB 1.448 43.184 42.059 -0.538 0.000 1.239 17 L HN 0.940 nan 8.230 nan 0.000 0.406 18 G N 3.404 112.144 108.800 -0.100 0.000 2.550 18 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.277 18 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.277 18 G C 0.420 175.300 174.900 -0.032 0.000 1.190 18 G CA 0.440 45.499 45.100 -0.069 0.000 0.971 18 G HN 0.904 nan 8.290 nan 0.000 0.559 19 N N 1.121 119.806 118.700 -0.025 0.000 2.295 19 N HA 0.267 5.007 4.740 -0.000 0.000 0.221 19 N C 0.449 175.969 175.510 0.016 0.000 1.129 19 N CA 0.958 54.009 53.050 0.001 0.000 0.836 19 N CB 0.242 38.733 38.487 0.008 0.000 1.040 19 N HN 1.277 nan 8.380 nan 0.000 0.494 20 S N -0.951 114.768 115.700 0.031 0.000 2.536 20 S HA 0.711 5.180 4.470 -0.000 0.000 0.298 20 S C -0.605 174.098 174.600 0.171 0.000 1.083 20 S CA -0.490 57.773 58.200 0.106 0.000 0.995 20 S CB 2.128 65.430 63.200 0.170 0.000 1.058 20 S HN 0.051 nan 8.310 nan 0.000 0.488 21 T N 2.592 117.214 114.554 0.114 0.000 2.971 21 T HA 0.506 4.856 4.350 -0.000 0.000 0.304 21 T C -0.737 173.919 174.700 -0.073 0.000 1.038 21 T CA -0.459 61.678 62.100 0.062 0.000 1.007 21 T CB 0.754 69.638 68.868 0.026 0.000 1.055 21 T HN 0.678 nan 8.240 nan 0.000 0.451 22 I N 2.122 122.574 120.570 -0.197 0.000 2.493 22 I HA 0.536 4.706 4.170 -0.000 0.000 0.298 22 I C 0.164 176.153 176.117 -0.213 0.000 0.998 22 I CA -0.671 60.431 61.300 -0.330 0.000 1.137 22 I CB 2.157 39.714 38.000 -0.738 0.000 1.310 22 I HN 0.485 nan 8.210 nan 0.000 0.445 23 T N 3.029 117.496 114.554 -0.146 0.000 2.887 23 T HA 0.605 4.955 4.350 -0.000 0.000 0.288 23 T C -0.552 174.118 174.700 -0.051 0.000 1.021 23 T CA -0.493 61.557 62.100 -0.084 0.000 1.000 23 T CB 1.976 70.816 68.868 -0.046 0.000 1.034 23 T HN 0.575 nan 8.240 nan 0.000 0.467 24 T N 2.220 116.755 114.554 -0.031 0.000 2.956 24 T HA 0.352 4.702 4.350 -0.000 0.000 0.312 24 T C -0.014 174.689 174.700 0.005 0.000 1.151 24 T CA -0.697 61.406 62.100 0.006 0.000 1.024 24 T CB 2.144 71.030 68.868 0.030 0.000 1.140 24 T HN 0.542 nan 8.240 nan 0.000 0.473 25 Q N 0.428 120.236 119.800 0.013 0.000 2.140 25 Q HA 0.223 4.563 4.340 -0.000 0.000 0.227 25 Q C -0.338 175.671 176.000 0.015 0.000 0.798 25 Q CA 0.092 55.901 55.803 0.010 0.000 0.987 25 Q CB 1.309 30.052 28.738 0.008 0.000 1.161 25 Q HN 0.605 nan 8.270 nan 0.000 0.480 26 E N 1.244 121.458 120.200 0.022 0.000 3.428 26 E HA 0.125 4.475 4.350 -0.000 0.000 0.286 26 E C -0.992 175.629 176.600 0.035 0.000 1.204 26 E CA -0.119 56.297 56.400 0.026 0.000 1.015 26 E CB 1.156 30.871 29.700 0.026 0.000 1.370 26 E HN 0.137 nan 8.360 nan 0.000 0.391 27 S N -0.465 115.256 115.700 0.035 0.000 2.767 27 S HA 0.814 5.284 4.470 -0.000 0.000 0.300 27 S C 0.255 174.875 174.600 0.034 0.000 1.123 27 S CA -0.739 57.486 58.200 0.043 0.000 0.992 27 S CB 2.050 65.279 63.200 0.048 0.000 1.138 27 S HN 0.203 nan 8.310 nan 0.000 0.550 28 A N 1.569 124.410 122.820 0.034 0.000 3.258 28 A HA 0.600 4.920 4.320 -0.000 0.000 0.318 28 A C 0.281 177.876 177.584 0.019 0.000 0.990 28 A CA -0.587 51.466 52.037 0.027 0.000 0.885 28 A CB -1.147 17.875 19.000 0.035 0.000 1.090 28 A HN 0.958 nan 8.150 nan 0.000 0.479 29 N N -0.792 117.919 118.700 0.019 0.000 6.506 29 N HA -0.203 4.536 4.740 -0.000 0.000 0.396 29 N C -0.890 174.632 175.510 0.019 0.000 0.931 29 N CA 1.349 54.409 53.050 0.017 0.000 1.204 29 N CB -0.477 38.016 38.487 0.010 0.000 0.829 29 N HN 0.757 nan 8.380 nan 0.000 0.351 30 V N 1.115 121.041 119.914 0.020 0.000 2.612 30 V HA 0.392 4.512 4.120 -0.000 0.000 0.301 30 V C -0.131 175.959 176.094 -0.006 0.000 1.059 30 V CA -0.839 61.470 62.300 0.015 0.000 0.886 30 V CB 1.797 33.651 31.823 0.051 0.000 1.007 30 V HN 0.455 nan 8.190 nan 0.000 0.426 31 V N 5.436 125.318 119.914 -0.053 0.000 2.488 31 V HA 0.281 4.401 4.120 -0.000 0.000 0.277 31 V C 0.096 176.122 176.094 -0.113 0.000 1.046 31 V CA -0.240 62.008 62.300 -0.086 0.000 0.986 31 V CB 1.698 33.438 31.823 -0.137 0.000 0.989 31 V HN 0.625 nan 8.190 nan 0.000 0.475 32 V N 6.114 125.979 119.914 -0.083 0.000 2.259 32 V HA 0.521 4.641 4.120 -0.000 0.000 0.267 32 V C 1.196 177.205 176.094 -0.142 0.000 1.051 32 V CA 0.349 62.581 62.300 -0.113 0.000 0.830 32 V CB 0.054 31.918 31.823 0.068 0.000 1.080 32 V HN 1.163 nan 8.190 nan 0.000 0.467 33 G N 4.024 112.678 108.800 -0.244 0.000 2.627 33 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.400 33 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.400 33 G C 0.134 174.843 174.900 -0.318 0.000 1.334 33 G CA 1.005 45.921 45.100 -0.306 0.000 0.960 33 G HN 0.696 nan 8.290 nan 0.000 0.533 34 Y N 2.164 122.447 120.300 -0.028 0.000 2.955 34 Y HA 0.429 4.979 4.550 -0.000 0.000 0.386 34 Y C 1.826 177.733 175.900 0.013 0.000 1.069 34 Y CA 0.745 58.846 58.100 0.001 0.000 1.764 34 Y CB 0.094 38.557 38.460 0.004 0.000 1.646 34 Y HN 1.314 nan 8.280 nan 0.000 0.486 35 G N 0.111 108.966 108.800 0.092 0.000 2.199 35 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 35 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 35 G C 0.566 175.534 174.900 0.113 0.000 0.982 35 G CA -0.343 44.814 45.100 0.095 0.000 0.632 35 G HN 0.376 nan 8.290 nan 0.000 0.529 36 R N -0.805 119.762 120.500 0.112 0.000 2.598 36 R HA 0.536 4.876 4.340 -0.000 0.000 0.279 36 R C -0.665 175.715 176.300 0.132 0.000 0.984 36 R CA -0.712 55.463 56.100 0.126 0.000 0.999 36 R CB 1.347 31.709 30.300 0.104 0.000 1.114 36 R HN 0.225 nan 8.270 nan 0.000 0.493 37 W N 3.143 124.425 121.300 -0.030 0.000 2.666 37 W HA 0.350 5.010 4.660 -0.000 0.000 0.334 37 W C -2.474 174.000 176.519 -0.076 0.000 1.051 37 W CA -2.476 54.834 57.345 -0.058 0.000 1.224 37 W CB 1.557 30.982 29.460 -0.058 0.000 1.405 37 W HN 0.346 nan 8.180 nan 0.000 0.513 38 P HA -0.074 nan 4.420 nan 0.000 0.261 38 P C -1.120 176.166 177.300 -0.024 0.000 1.165 38 P CA 1.261 64.279 63.100 -0.136 0.000 0.759 38 P CB 0.491 32.008 31.700 -0.306 0.000 0.772 39 E N 1.463 121.605 120.200 -0.097 0.000 2.366 39 E HA 0.273 4.623 4.350 -0.000 0.000 0.278 39 E C -0.860 175.649 176.600 -0.152 0.000 0.923 39 E CA -0.773 55.562 56.400 -0.108 0.000 0.761 39 E CB 0.955 30.661 29.700 0.010 0.000 1.231 39 E HN 0.276 nan 8.360 nan 0.000 0.443 40 Y N 0.692 120.964 120.300 -0.046 0.000 2.426 40 Y HA 0.070 4.620 4.550 -0.000 0.000 0.344 40 Y C 0.529 176.383 175.900 -0.076 0.000 1.256 40 Y CA -0.228 57.821 58.100 -0.084 0.000 1.451 40 Y CB 0.258 38.675 38.460 -0.073 0.000 1.342 40 Y HN 0.381 nan 8.280 nan 0.000 0.600 41 L N 3.813 125.087 121.223 0.086 0.000 2.462 41 L HA 0.173 4.513 4.340 -0.000 0.000 0.272 41 L C 0.094 176.979 176.870 0.026 0.000 1.166 41 L CA 0.030 54.878 54.840 0.012 0.000 0.880 41 L CB 0.024 42.056 42.059 -0.045 0.000 1.142 41 L HN 0.549 nan 8.230 nan 0.000 0.473 42 R N 3.485 123.999 120.500 0.023 0.000 2.577 42 R HA 0.122 4.462 4.340 -0.000 0.000 0.269 42 R C 0.580 176.884 176.300 0.008 0.000 1.084 42 R CA -0.609 55.503 56.100 0.019 0.000 1.163 42 R CB 0.471 30.785 30.300 0.023 0.000 1.100 42 R HN 0.659 nan 8.270 nan 0.000 0.547 43 D N 1.134 121.536 120.400 0.004 0.000 2.178 43 D HA -0.141 4.499 4.640 -0.000 0.000 0.202 43 D C 0.812 177.116 176.300 0.006 0.000 0.974 43 D CA 1.341 55.342 54.000 0.002 0.000 0.841 43 D CB -0.008 40.792 40.800 -0.001 0.000 0.953 43 D HN 0.589 nan 8.370 nan 0.000 0.478 44 D N 0.267 120.673 120.400 0.010 0.000 2.319 44 D HA -0.041 4.599 4.640 -0.000 0.000 0.230 44 D C 0.766 177.075 176.300 0.015 0.000 1.094 44 D CA 0.276 54.283 54.000 0.012 0.000 0.856 44 D CB 0.025 40.832 40.800 0.012 0.000 0.915 44 D HN 0.275 nan 8.370 nan 0.000 0.517 45 E N -0.529 119.680 120.200 0.015 0.000 2.702 45 E HA 0.243 4.593 4.350 -0.000 0.000 0.225 45 E C 0.136 176.745 176.600 0.015 0.000 0.942 45 E CA -0.278 56.134 56.400 0.019 0.000 1.210 45 E CB 1.320 31.035 29.700 0.024 0.000 1.143 45 E HN 0.222 nan 8.360 nan 0.000 0.544 46 A N 0.570 123.396 122.820 0.009 0.000 2.304 46 A HA 0.431 4.751 4.320 -0.000 0.000 0.271 46 A C 0.821 178.413 177.584 0.012 0.000 1.091 46 A CA 0.050 52.089 52.037 0.004 0.000 0.812 46 A CB 0.756 19.754 19.000 -0.003 0.000 1.056 46 A HN 0.036 nan 8.150 nan 0.000 0.489 47 T N 0.339 114.902 114.554 0.014 0.000 3.176 47 T HA 0.333 4.683 4.350 -0.000 0.000 0.259 47 T C 0.972 175.691 174.700 0.033 0.000 0.978 47 T CA 0.609 62.724 62.100 0.026 0.000 1.050 47 T CB -0.329 68.559 68.868 0.033 0.000 1.136 47 T HN 1.091 nan 8.240 nan 0.000 0.465 48 A N 2.293 125.132 122.820 0.032 0.000 2.515 48 A HA 0.198 4.518 4.320 -0.000 0.000 0.263 48 A C 1.002 178.608 177.584 0.038 0.000 1.096 48 A CA -0.002 52.063 52.037 0.047 0.000 0.769 48 A CB -0.020 19.008 19.000 0.048 0.000 1.040 48 A HN 0.502 nan 8.150 nan 0.000 0.505 49 E N 1.586 121.811 120.200 0.043 0.000 2.208 49 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 49 E C 0.055 176.675 176.600 0.033 0.000 0.988 49 E CA 0.604 57.023 56.400 0.032 0.000 0.828 49 E CB -0.065 29.655 29.700 0.032 0.000 0.763 49 E HN 0.950 nan 8.360 nan 0.000 0.478 50 D N 1.477 121.905 120.400 0.047 0.000 2.423 50 D HA -0.109 4.531 4.640 -0.000 0.000 0.238 50 D C -0.045 176.279 176.300 0.039 0.000 1.142 50 D CA -0.003 54.027 54.000 0.049 0.000 0.884 50 D CB 0.545 41.388 40.800 0.073 0.000 1.199 50 D HN -0.109 nan 8.370 nan 0.000 0.438 51 Q N 1.773 121.592 119.800 0.032 0.000 2.286 51 Q HA 0.150 4.490 4.340 -0.000 0.000 0.267 51 Q C -1.943 174.074 176.000 0.027 0.000 1.028 51 Q CA -1.451 54.361 55.803 0.016 0.000 0.901 51 Q CB 0.591 29.334 28.738 0.008 0.000 1.183 51 Q HN 0.393 nan 8.270 nan 0.000 0.392 52 P HA 0.013 nan 4.420 nan 0.000 0.272 52 P C -0.718 176.584 177.300 0.003 0.000 1.240 52 P CA -0.261 62.842 63.100 0.005 0.000 0.791 52 P CB 1.023 32.693 31.700 -0.049 0.000 0.978 53 T N 0.412 114.983 114.554 0.029 0.000 2.855 53 T HA 0.307 4.657 4.350 -0.000 0.000 0.281 53 T C -0.687 174.035 174.700 0.037 0.000 1.007 53 T CA -0.475 61.657 62.100 0.053 0.000 1.009 53 T CB 0.311 69.256 68.868 0.127 0.000 0.983 53 T HN 0.335 nan 8.240 nan 0.000 0.455 54 Q N 4.902 124.714 119.800 0.020 0.000 2.932 54 Q HA 0.255 4.595 4.340 -0.000 0.000 0.248 54 Q C -1.672 174.381 176.000 0.088 0.000 0.982 54 Q CA -1.831 53.989 55.803 0.028 0.000 0.730 54 Q CB 1.637 30.302 28.738 -0.121 0.000 1.249 54 Q HN 0.568 nan 8.270 nan 0.000 0.476 55 P HA -0.244 nan 4.420 nan 0.000 0.220 55 P C 0.280 177.655 177.300 0.126 0.000 1.144 55 P CA 1.487 64.680 63.100 0.154 0.000 0.800 55 P CB 0.443 32.277 31.700 0.224 0.000 0.772 56 D N -0.747 119.735 120.400 0.136 0.000 3.845 56 D HA -0.272 4.368 4.640 -0.000 0.000 0.144 56 D C 1.287 177.631 176.300 0.072 0.000 0.889 56 D CA 2.913 56.977 54.000 0.108 0.000 1.096 56 D CB -1.294 39.556 40.800 0.084 0.000 0.515 56 D HN -0.024 nan 8.370 nan 0.000 0.525 57 V N -1.642 118.299 119.914 0.045 0.000 2.688 57 V HA 0.020 4.140 4.120 -0.000 0.000 0.256 57 V C 2.348 178.463 176.094 0.036 0.000 1.084 57 V CA 2.892 65.201 62.300 0.016 0.000 1.103 57 V CB -1.571 30.259 31.823 0.011 0.000 0.688 57 V HN 0.686 nan 8.190 nan 0.000 0.480 58 A N 1.546 124.414 122.820 0.081 0.000 1.930 58 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 58 A C 2.447 180.143 177.584 0.187 0.000 1.175 58 A CA 2.535 54.644 52.037 0.119 0.000 0.627 58 A CB -0.788 18.287 19.000 0.126 0.000 0.815 58 A HN 0.795 nan 8.150 nan 0.000 0.443 59 T N -5.524 109.163 114.554 0.222 0.000 2.978 59 T HA 0.082 4.432 4.350 -0.000 0.000 0.248 59 T C 0.609 175.415 174.700 0.177 0.000 1.018 59 T CA 0.433 62.752 62.100 0.366 0.000 1.026 59 T CB -0.637 68.572 68.868 0.568 0.000 1.032 59 T HN 0.222 nan 8.240 nan 0.000 0.485 60 C N 4.519 123.839 119.300 0.034 0.000 2.400 60 C HA 0.682 5.142 4.460 -0.000 0.000 0.457 60 C C 0.769 175.606 174.990 -0.256 0.000 1.020 60 C CA -1.242 57.698 59.018 -0.129 0.000 1.258 60 C CB -2.322 25.355 27.740 -0.106 0.000 1.532 60 C HN 0.648 nan 8.230 nan 0.000 0.537 61 R N -0.337 119.912 120.500 -0.418 0.000 2.781 61 R HA 0.612 4.952 4.340 -0.000 0.000 0.269 61 R C -1.446 174.423 176.300 -0.719 0.000 1.025 61 R CA -0.843 54.938 56.100 -0.532 0.000 0.914 61 R CB 0.624 30.680 30.300 -0.408 0.000 1.236 61 R HN 0.074 nan 8.270 nan 0.000 0.465 62 F N 1.538 121.262 119.950 -0.377 0.000 2.471 62 F HA 0.281 4.808 4.527 -0.000 0.000 0.365 62 F C -0.471 175.137 175.800 -0.319 0.000 1.095 62 F CA 0.111 57.940 58.000 -0.285 0.000 1.174 62 F CB 0.348 39.260 39.000 -0.147 0.000 1.105 62 F HN 0.273 nan 8.300 nan 0.000 0.535 63 Y N 1.526 121.934 120.300 0.180 0.000 2.342 63 Y HA 0.336 4.886 4.550 -0.000 0.000 0.338 63 Y C 0.419 176.374 175.900 0.092 0.000 0.965 63 Y CA -1.178 56.990 58.100 0.114 0.000 1.159 63 Y CB 1.213 39.724 38.460 0.085 0.000 1.157 63 Y HN 0.393 nan 8.280 nan 0.000 0.486 64 T N 5.458 120.143 114.554 0.218 0.000 2.771 64 T HA 0.518 4.868 4.350 -0.000 0.000 0.291 64 T C 0.236 174.985 174.700 0.081 0.000 0.954 64 T CA -0.552 61.610 62.100 0.103 0.000 1.045 64 T CB 0.300 69.205 68.868 0.061 0.000 0.917 64 T HN 0.368 nan 8.240 nan 0.000 0.484 65 L N 1.947 123.180 121.223 0.018 0.000 2.400 65 L HA 0.429 4.769 4.340 -0.000 0.000 0.264 65 L C 0.916 177.795 176.870 0.015 0.000 1.061 65 L CA -1.178 53.669 54.840 0.011 0.000 0.799 65 L CB 0.550 42.576 42.059 -0.055 0.000 1.240 65 L HN 0.579 nan 8.230 nan 0.000 0.461 66 E N 0.683 120.912 120.200 0.049 0.000 2.558 66 E HA 0.017 4.367 4.350 -0.000 0.000 0.255 66 E C -0.431 176.194 176.600 0.041 0.000 0.968 66 E CA -0.131 56.296 56.400 0.045 0.000 0.939 66 E CB 0.454 30.181 29.700 0.045 0.000 0.921 66 E HN 0.430 nan 8.360 nan 0.000 0.477 67 S N 1.422 117.131 115.700 0.016 0.000 2.589 67 S HA 0.200 4.670 4.470 -0.000 0.000 0.265 67 S C 0.041 174.620 174.600 -0.034 0.000 1.342 67 S CA -0.682 57.509 58.200 -0.015 0.000 1.005 67 S CB 0.936 64.141 63.200 0.008 0.000 0.909 67 S HN 0.267 nan 8.310 nan 0.000 0.555 68 V N 1.321 121.155 119.914 -0.133 0.000 2.962 68 V HA 0.426 4.546 4.120 -0.000 0.000 0.313 68 V C -0.323 175.640 176.094 -0.220 0.000 1.099 68 V CA -0.833 61.312 62.300 -0.258 0.000 0.971 68 V CB 1.968 33.383 31.823 -0.680 0.000 1.028 68 V HN 0.831 nan 8.190 nan 0.000 0.430 69 Q N 2.129 121.896 119.800 -0.056 0.000 2.278 69 Q HA 0.249 4.589 4.340 -0.000 0.000 0.257 69 Q C -1.555 174.626 176.000 0.301 0.000 0.928 69 Q CA -0.616 55.243 55.803 0.093 0.000 0.932 69 Q CB 1.277 30.167 28.738 0.253 0.000 1.221 69 Q HN 0.727 nan 8.270 nan 0.000 0.434 70 W N 5.109 126.465 121.300 0.094 0.000 2.332 70 W HA 0.318 4.978 4.660 -0.000 0.000 0.306 70 W C -1.000 175.688 176.519 0.282 0.000 1.149 70 W CA -0.755 56.794 57.345 0.340 0.000 1.271 70 W CB 0.499 30.125 29.460 0.276 0.000 1.243 70 W HN 0.678 nan 8.180 nan 0.000 0.459 71 E N 3.781 124.353 120.200 0.620 0.000 2.263 71 E HA 0.177 4.527 4.350 -0.000 0.000 0.264 71 E C 0.821 177.538 176.600 0.195 0.000 0.923 71 E CA -0.835 55.745 56.400 0.299 0.000 0.802 71 E CB 2.152 32.016 29.700 0.274 0.000 1.228 71 E HN 0.273 nan 8.360 nan 0.000 0.417 72 K N 0.961 121.394 120.400 0.055 0.000 2.362 72 K HA -0.146 4.173 4.320 -0.000 0.000 0.202 72 K C 1.019 177.655 176.600 0.061 0.000 1.045 72 K CA 1.208 57.486 56.287 -0.016 0.000 0.936 72 K CB -0.112 32.329 32.500 -0.099 0.000 0.747 72 K HN 0.420 nan 8.250 nan 0.000 0.467 73 N N -0.627 118.134 118.700 0.103 0.000 2.200 73 N HA 0.006 4.746 4.740 -0.000 0.000 0.224 73 N C -0.552 175.017 175.510 0.097 0.000 1.179 73 N CA -0.170 52.930 53.050 0.084 0.000 0.877 73 N CB 0.564 39.086 38.487 0.058 0.000 1.072 73 N HN -0.223 nan 8.380 nan 0.000 0.519 74 S N 0.520 116.328 115.700 0.181 0.000 2.549 74 S HA 0.380 4.850 4.470 -0.000 0.000 0.283 74 S C 1.110 175.659 174.600 -0.085 0.000 1.320 74 S CA -0.139 58.113 58.200 0.087 0.000 1.058 74 S CB 1.473 64.856 63.200 0.305 0.000 0.882 74 S HN 0.530 nan 8.310 nan 0.000 0.498 75 A N 2.567 125.245 122.820 -0.236 0.000 2.140 75 A HA 0.646 4.966 4.320 -0.000 0.000 0.209 75 A C 1.015 178.408 177.584 -0.318 0.000 1.181 75 A CA 0.562 52.475 52.037 -0.206 0.000 0.824 75 A CB -0.177 18.767 19.000 -0.094 0.000 0.879 75 A HN 1.254 nan 8.150 nan 0.000 0.480 76 G N -2.864 105.506 108.800 -0.717 0.000 2.369 76 G HA2 0.333 4.293 3.960 -0.000 0.000 0.307 76 G HA3 0.333 4.293 3.960 -0.000 0.000 0.307 76 G C -1.409 172.963 174.900 -0.880 0.000 1.327 76 G CA -0.576 44.127 45.100 -0.663 0.000 0.963 76 G HN 0.425 nan 8.290 nan 0.000 0.590 77 W N -1.520 119.889 121.300 0.182 0.000 3.042 77 W HA 0.694 5.354 4.660 -0.000 0.000 0.342 77 W C -1.251 175.176 176.519 -0.154 0.000 1.240 77 W CA -0.634 56.555 57.345 -0.260 0.000 1.166 77 W CB 2.081 31.265 29.460 -0.460 0.000 1.469 77 W HN 1.170 nan 8.180 nan 0.000 0.579 78 W N 0.819 121.805 121.300 -0.523 0.000 3.571 78 W HA 0.676 5.336 4.660 -0.000 0.000 0.294 78 W C -2.338 173.915 176.519 -0.443 0.000 1.257 78 W CA -1.730 55.455 57.345 -0.265 0.000 1.206 78 W CB 0.406 29.735 29.460 -0.219 0.000 1.325 78 W HN 0.358 nan 8.180 nan 0.000 0.546 79 W N 2.816 124.275 121.300 0.263 0.000 2.864 79 W HA 0.570 5.230 4.660 -0.000 0.000 0.343 79 W C -0.660 175.801 176.519 -0.097 0.000 1.109 79 W CA -1.336 55.978 57.345 -0.052 0.000 1.192 79 W CB 2.899 32.246 29.460 -0.189 0.000 1.426 79 W HN 0.217 nan 8.180 nan 0.000 0.529 80 K N 1.863 122.145 120.400 -0.196 0.000 2.376 80 K HA 0.547 4.867 4.320 -0.000 0.000 0.257 80 K C -1.216 175.026 176.600 -0.596 0.000 0.939 80 K CA -0.606 55.512 56.287 -0.281 0.000 0.809 80 K CB 1.802 34.127 32.500 -0.291 0.000 1.121 80 K HN 0.116 nan 8.250 nan 0.000 0.425 81 F N 2.561 122.258 119.950 -0.422 0.000 2.556 81 F HA 0.357 4.884 4.527 -0.000 0.000 0.327 81 F C -1.336 174.308 175.800 -0.259 0.000 1.059 81 F CA -2.321 55.408 58.000 -0.452 0.000 0.953 81 F CB 1.122 39.562 39.000 -0.932 0.000 1.227 81 F HN 0.398 nan 8.300 nan 0.000 0.478 82 P HA -0.076 nan 4.420 nan 0.000 0.245 82 P C 1.047 178.417 177.300 0.115 0.000 1.212 82 P CA 0.701 63.940 63.100 0.232 0.000 0.774 82 P CB 0.368 32.327 31.700 0.432 0.000 0.999 83 E N 1.893 122.132 120.200 0.064 0.000 2.086 83 E HA -0.226 4.124 4.350 -0.000 0.000 0.200 83 E C 1.849 178.446 176.600 -0.004 0.000 1.012 83 E CA 1.893 58.342 56.400 0.081 0.000 0.812 83 E CB -0.760 29.076 29.700 0.227 0.000 0.743 83 E HN 0.171 nan 8.360 nan 0.000 0.453 84 A N 0.486 123.188 122.820 -0.196 0.000 2.131 84 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 84 A C 2.069 179.615 177.584 -0.063 0.000 1.158 84 A CA 1.063 52.957 52.037 -0.239 0.000 0.665 84 A CB -0.377 18.227 19.000 -0.660 0.000 0.795 84 A HN 0.301 nan 8.150 nan 0.000 0.460 85 L N -0.573 120.685 121.223 0.058 0.000 2.928 85 L HA 0.099 4.438 4.340 -0.000 0.000 0.246 85 L C 1.733 178.677 176.870 0.124 0.000 1.239 85 L CA 0.158 55.089 54.840 0.152 0.000 1.035 85 L CB 0.009 42.294 42.059 0.377 0.000 1.360 85 L HN 0.502 nan 8.230 nan 0.000 0.529 86 K N -1.187 119.262 120.400 0.080 0.000 2.211 86 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 86 K C 0.259 176.924 176.600 0.107 0.000 1.050 86 K CA 1.140 57.491 56.287 0.105 0.000 0.945 86 K CB 0.115 32.806 32.500 0.317 0.000 0.732 86 K HN 0.216 nan 8.250 nan 0.000 0.451 87 D N 0.531 120.971 120.400 0.066 0.000 2.501 87 D HA 0.120 4.760 4.640 -0.000 0.000 0.226 87 D C -0.340 175.956 176.300 -0.007 0.000 1.198 87 D CA 0.007 54.034 54.000 0.044 0.000 0.830 87 D CB 0.483 41.310 40.800 0.046 0.000 1.014 87 D HN 0.145 nan 8.370 nan 0.000 0.496 88 M N 0.918 120.472 119.600 -0.077 0.000 2.069 88 M HA 0.289 4.769 4.480 -0.000 0.000 0.349 88 M C 1.356 177.509 176.300 -0.244 0.000 1.194 88 M CA -0.302 54.829 55.300 -0.282 0.000 1.081 88 M CB 0.318 32.505 32.600 -0.689 0.000 1.500 88 M HN 0.102 nan 8.290 nan 0.000 0.438 89 G N 3.674 112.458 108.800 -0.027 0.000 2.629 89 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.335 89 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.335 89 G C 0.850 175.833 174.900 0.138 0.000 1.347 89 G CA 0.370 45.547 45.100 0.128 0.000 0.979 89 G HN 0.687 nan 8.290 nan 0.000 0.534 90 L N -0.392 120.962 121.223 0.218 0.000 2.395 90 L HA 0.166 4.506 4.340 -0.000 0.000 0.218 90 L C 2.573 179.561 176.870 0.197 0.000 1.130 90 L CA 0.944 55.895 54.840 0.185 0.000 0.826 90 L CB -0.316 41.854 42.059 0.185 0.000 0.941 90 L HN 0.463 nan 8.230 nan 0.000 0.451 91 F N 1.054 121.086 119.950 0.138 0.000 2.171 91 F HA -0.087 4.440 4.527 -0.000 0.000 0.300 91 F C 2.125 177.951 175.800 0.044 0.000 1.090 91 F CA 1.462 59.551 58.000 0.149 0.000 1.293 91 F CB -0.420 38.709 39.000 0.215 0.000 1.013 91 F HN -0.030 nan 8.300 nan 0.000 0.486 92 G N -0.635 108.134 108.800 -0.051 0.000 2.464 92 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 92 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 92 G C 1.439 176.312 174.900 -0.045 0.000 1.138 92 G CA 0.270 45.304 45.100 -0.111 0.000 0.793 92 G HN 0.291 nan 8.290 nan 0.000 0.539 93 Q N 0.755 120.569 119.800 0.022 0.000 2.119 93 Q HA -0.032 4.308 4.340 -0.000 0.000 0.201 93 Q C 2.187 178.269 176.000 0.136 0.000 0.972 93 Q CA 1.063 56.946 55.803 0.133 0.000 0.847 93 Q CB -0.458 28.378 28.738 0.164 0.000 0.903 93 Q HN 0.560 nan 8.270 nan 0.000 0.433 94 N N -0.203 118.424 118.700 -0.122 0.000 2.331 94 N HA -0.010 4.730 4.740 -0.000 0.000 0.180 94 N C 1.717 177.051 175.510 -0.294 0.000 1.019 94 N CA 0.684 53.527 53.050 -0.345 0.000 0.881 94 N CB -0.003 37.719 38.487 -1.276 0.000 0.972 94 N HN 0.177 nan 8.380 nan 0.000 0.435 95 M N -0.042 119.368 119.600 -0.318 0.000 2.175 95 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 95 M C 1.584 177.928 176.300 0.074 0.000 1.063 95 M CA 1.193 56.327 55.300 -0.276 0.000 1.119 95 M CB -0.144 32.092 32.600 -0.606 0.000 1.377 95 M HN 0.162 nan 8.290 nan 0.000 0.415 96 L N -1.617 119.720 121.223 0.190 0.000 2.023 96 L HA -0.174 4.166 4.340 -0.000 0.000 0.205 96 L C 2.072 178.944 176.870 0.004 0.000 1.073 96 L CA 1.367 56.335 54.840 0.213 0.000 0.745 96 L CB -0.769 41.275 42.059 -0.025 0.000 0.900 96 L HN 0.208 nan 8.230 nan 0.000 0.435 97 Y N -1.543 118.796 120.300 0.065 0.000 2.561 97 Y HA -0.012 4.538 4.550 -0.000 0.000 0.291 97 Y C 0.569 176.332 175.900 -0.228 0.000 1.141 97 Y CA 0.101 58.154 58.100 -0.079 0.000 1.303 97 Y CB -0.297 38.066 38.460 -0.161 0.000 1.015 97 Y HN 0.204 nan 8.280 nan 0.000 0.547 98 H N -2.883 116.274 119.070 0.145 0.000 2.569 98 H HA 0.147 4.703 4.556 -0.000 0.000 0.357 98 H C 0.164 175.610 175.328 0.196 0.000 1.153 98 H CA -0.947 55.193 56.048 0.154 0.000 1.193 98 H CB 0.997 30.828 29.762 0.115 0.000 1.602 98 H HN -0.053 nan 8.280 nan 0.000 0.523 99 Y N 1.929 122.348 120.300 0.199 0.000 2.314 99 Y HA 0.260 4.810 4.550 -0.000 0.000 0.294 99 Y C -0.518 175.464 175.900 0.137 0.000 1.119 99 Y CA 0.831 59.011 58.100 0.134 0.000 1.179 99 Y CB 0.289 38.809 38.460 0.100 0.000 1.025 99 Y HN 0.374 nan 8.280 nan 0.000 0.541 100 L N 0.349 121.527 121.223 -0.075 0.000 2.342 100 L HA 0.726 5.066 4.340 -0.000 0.000 0.271 100 L C 0.078 176.952 176.870 0.007 0.000 1.008 100 L CA -0.666 54.053 54.840 -0.203 0.000 0.818 100 L CB 2.038 43.940 42.059 -0.260 0.000 1.296 100 L HN 0.148 nan 8.230 nan 0.000 0.427 101 G N 1.178 109.952 108.800 -0.043 0.000 2.690 101 G HA2 0.743 4.703 3.960 -0.000 0.000 0.291 101 G HA3 0.743 4.703 3.960 -0.000 0.000 0.291 101 G C -1.955 172.837 174.900 -0.181 0.000 1.403 101 G CA -0.562 44.508 45.100 -0.051 0.000 0.864 101 G HN 0.517 nan 8.290 nan 0.000 0.480 102 R N -0.139 120.170 120.500 -0.318 0.000 2.560 102 R HA 0.620 4.960 4.340 -0.000 0.000 0.267 102 R C -1.467 174.618 176.300 -0.358 0.000 1.150 102 R CA -0.339 55.480 56.100 -0.468 0.000 0.997 102 R CB 1.462 31.359 30.300 -0.671 0.000 1.250 102 R HN 1.227 nan 8.270 nan 0.000 0.433 103 A N 1.859 124.534 122.820 -0.241 0.000 2.594 103 A HA 0.689 5.009 4.320 -0.000 0.000 0.291 103 A C -0.083 177.175 177.584 -0.544 0.000 1.105 103 A CA -0.152 51.625 52.037 -0.432 0.000 0.694 103 A CB 1.394 20.078 19.000 -0.527 0.000 1.291 103 A HN 0.771 nan 8.150 nan 0.000 0.410 104 G N -1.106 107.300 108.800 -0.656 0.000 2.664 104 G HA2 0.471 4.431 3.960 -0.000 0.000 0.216 104 G HA3 0.471 4.431 3.960 -0.000 0.000 0.216 104 G C -0.109 174.492 174.900 -0.499 0.000 1.243 104 G CA 0.527 45.334 45.100 -0.489 0.000 0.859 104 G HN 1.254 nan 8.290 nan 0.000 0.574 105 Y N -1.183 118.984 120.300 -0.221 0.000 2.577 105 Y HA -0.147 4.402 4.550 -0.000 0.000 0.021 105 Y C -0.573 175.147 175.900 -0.300 0.000 1.787 105 Y CA -0.193 57.763 58.100 -0.240 0.000 1.371 105 Y CB -0.995 37.372 38.460 -0.154 0.000 2.023 105 Y HN 0.213 nan 8.280 nan 0.000 0.263 106 T N 5.202 119.707 114.554 -0.082 0.000 2.991 106 T HA 0.552 4.902 4.350 -0.000 0.000 0.347 106 T C -0.298 174.417 174.700 0.024 0.000 1.122 106 T CA -0.633 61.411 62.100 -0.094 0.000 1.062 106 T CB 0.184 69.004 68.868 -0.080 0.000 1.043 106 T HN 0.321 nan 8.240 nan 0.000 0.491 107 I N 3.370 123.901 120.570 -0.065 0.000 2.471 107 I HA 0.249 4.419 4.170 -0.000 0.000 0.286 107 I C 0.410 176.546 176.117 0.032 0.000 1.079 107 I CA -0.111 61.151 61.300 -0.063 0.000 1.398 107 I CB 0.096 38.010 38.000 -0.144 0.000 1.403 107 I HN 0.554 nan 8.210 nan 0.000 0.530 108 H N 5.665 124.681 119.070 -0.090 0.000 3.036 108 H HA 0.556 5.112 4.556 -0.000 0.000 0.295 108 H C -1.482 173.758 175.328 -0.146 0.000 1.124 108 H CA -0.613 55.363 56.048 -0.121 0.000 1.507 108 H CB 0.852 30.504 29.762 -0.183 0.000 1.591 108 H HN 0.316 nan 8.280 nan 0.000 0.510 109 V N 5.724 125.391 119.914 -0.413 0.000 2.406 109 V HA 0.256 4.376 4.120 -0.000 0.000 0.272 109 V C -0.005 175.808 176.094 -0.468 0.000 1.043 109 V CA -0.433 61.641 62.300 -0.378 0.000 0.915 109 V CB 1.139 32.831 31.823 -0.219 0.000 0.988 109 V HN 0.756 nan 8.190 nan 0.000 0.466 110 Q N 2.774 122.337 119.800 -0.395 0.000 2.235 110 Q HA 0.738 5.078 4.340 -0.000 0.000 0.256 110 Q C -0.585 175.325 176.000 -0.150 0.000 0.951 110 Q CA -0.333 55.298 55.803 -0.287 0.000 0.890 110 Q CB 2.117 30.719 28.738 -0.228 0.000 1.279 110 Q HN 0.788 nan 8.270 nan 0.000 0.444 111 C N 3.591 122.844 119.300 -0.078 0.000 3.098 111 C HA 0.307 4.767 4.460 -0.000 0.000 0.391 111 C C -1.821 173.192 174.990 0.037 0.000 1.088 111 C CA -0.764 58.253 59.018 -0.001 0.000 1.294 111 C CB -0.313 27.460 27.740 0.056 0.000 1.677 111 C HN 1.005 nan 8.230 nan 0.000 0.510 112 N N 4.043 122.746 118.700 0.004 0.000 2.384 112 N HA 0.853 5.593 4.740 -0.000 0.000 0.301 112 N C -0.053 175.425 175.510 -0.053 0.000 1.133 112 N CA 0.133 53.179 53.050 -0.006 0.000 0.853 112 N CB 2.428 40.902 38.487 -0.022 0.000 1.241 112 N HN 0.796 nan 8.380 nan 0.000 0.502 113 A N 0.934 123.703 122.820 -0.085 0.000 2.497 113 A HA 0.728 5.047 4.320 -0.000 0.000 0.186 113 A C -0.504 176.942 177.584 -0.230 0.000 1.242 113 A CA 0.499 52.374 52.037 -0.271 0.000 1.625 113 A CB -0.138 18.722 19.000 -0.234 0.000 2.054 113 A HN 1.138 nan 8.150 nan 0.000 0.753 114 S N -1.668 113.965 115.700 -0.113 0.000 2.615 114 S HA 0.386 4.856 4.470 -0.000 0.000 0.268 114 S C -0.516 174.177 174.600 0.155 0.000 1.146 114 S CA -0.050 58.196 58.200 0.076 0.000 0.818 114 S CB 0.817 64.130 63.200 0.188 0.000 1.111 114 S HN 0.455 nan 8.310 nan 0.000 0.465 115 K N -0.257 120.209 120.400 0.109 0.000 2.574 115 K HA 0.113 4.433 4.320 -0.000 0.000 0.193 115 K C 0.028 176.492 176.600 -0.227 0.000 1.035 115 K CA 1.157 57.400 56.287 -0.073 0.000 0.982 115 K CB -0.457 31.935 32.500 -0.179 0.000 0.795 115 K HN 0.552 nan 8.250 nan 0.000 0.491 116 F N -0.874 119.166 119.950 0.150 0.000 2.704 116 F HA 0.151 4.678 4.527 -0.000 0.000 0.304 116 F C 0.585 176.448 175.800 0.105 0.000 1.094 116 F CA -0.373 57.696 58.000 0.116 0.000 1.275 116 F CB 0.253 39.306 39.000 0.088 0.000 1.073 116 F HN -0.056 nan 8.300 nan 0.000 0.586 117 H N 0.227 119.398 119.070 0.168 0.000 2.517 117 H HA 0.572 5.128 4.556 -0.000 0.000 0.346 117 H C -0.238 175.131 175.328 0.069 0.000 1.222 117 H CA -0.692 55.437 56.048 0.134 0.000 1.314 117 H CB 0.902 30.720 29.762 0.093 0.000 1.609 117 H HN 0.066 nan 8.280 nan 0.000 0.571 118 Q N -0.017 119.875 119.800 0.152 0.000 2.435 118 Q HA 0.690 5.030 4.340 -0.000 0.000 0.282 118 Q C -1.065 174.969 176.000 0.056 0.000 1.020 118 Q CA -1.252 54.608 55.803 0.094 0.000 0.820 118 Q CB 2.964 31.737 28.738 0.058 0.000 1.436 118 Q HN 0.910 nan 8.270 nan 0.000 0.395 119 G N -0.385 108.514 108.800 0.165 0.000 2.347 119 G HA2 0.400 4.360 3.960 -0.000 0.000 0.303 119 G HA3 0.400 4.360 3.960 -0.000 0.000 0.303 119 G C -1.967 173.256 174.900 0.537 0.000 1.481 119 G CA -0.199 45.103 45.100 0.337 0.000 0.914 119 G HN 0.946 nan 8.290 nan 0.000 0.638 120 C N 1.292 120.979 119.300 0.645 0.000 2.599 120 C HA 0.747 5.207 4.460 -0.000 0.000 0.354 120 C C -0.196 175.085 174.990 0.486 0.000 1.092 120 C CA -0.597 58.726 59.018 0.508 0.000 1.280 120 C CB -0.442 27.526 27.740 0.380 0.000 1.829 120 C HN 0.780 nan 8.230 nan 0.000 0.454 121 L N 4.409 125.819 121.223 0.312 0.000 2.358 121 L HA 0.677 5.017 4.340 -0.000 0.000 0.268 121 L C -0.454 176.491 176.870 0.124 0.000 1.032 121 L CA -0.832 54.082 54.840 0.122 0.000 0.805 121 L CB 1.489 43.476 42.059 -0.120 0.000 1.253 121 L HN 0.499 nan 8.230 nan 0.000 0.452 122 L N 2.136 123.316 121.223 -0.072 0.000 2.366 122 L HA 0.413 4.753 4.340 -0.000 0.000 0.266 122 L C -0.776 175.947 176.870 -0.243 0.000 1.010 122 L CA -0.244 54.282 54.840 -0.523 0.000 0.879 122 L CB 1.356 42.962 42.059 -0.754 0.000 1.228 122 L HN 0.193 nan 8.230 nan 0.000 0.439 123 V N 5.906 125.696 119.914 -0.206 0.000 2.389 123 V HA 0.484 4.604 4.120 -0.000 0.000 0.264 123 V C 0.063 176.126 176.094 -0.050 0.000 1.049 123 V CA -0.244 62.020 62.300 -0.062 0.000 0.932 123 V CB 1.046 32.834 31.823 -0.058 0.000 1.011 123 V HN 0.522 nan 8.190 nan 0.000 0.475 124 V N 3.893 123.824 119.914 0.028 0.000 2.962 124 V HA 0.452 4.572 4.120 -0.000 0.000 0.313 124 V C -0.414 175.728 176.094 0.081 0.000 1.099 124 V CA -0.616 61.714 62.300 0.049 0.000 0.971 124 V CB 2.365 34.210 31.823 0.036 0.000 1.028 124 V HN 0.851 nan 8.190 nan 0.000 0.430 125 C N 3.127 122.441 119.300 0.024 0.000 2.291 125 C HA 0.596 5.056 4.460 -0.000 0.000 0.322 125 C C 0.105 175.033 174.990 -0.103 0.000 1.205 125 C CA -0.686 58.339 59.018 0.013 0.000 1.495 125 C CB 0.520 28.131 27.740 -0.215 0.000 2.127 125 C HN 0.608 nan 8.230 nan 0.000 0.452 126 V N 6.511 126.353 119.914 -0.120 0.000 2.318 126 V HA 0.274 4.393 4.120 -0.000 0.000 0.271 126 V C -2.219 173.768 176.094 -0.178 0.000 1.030 126 V CA -1.441 60.542 62.300 -0.528 0.000 0.844 126 V CB 1.026 32.523 31.823 -0.545 0.000 1.015 126 V HN 0.657 nan 8.190 nan 0.000 0.460 127 P HA 0.157 nan 4.420 nan 0.000 0.271 127 P C 0.107 177.444 177.300 0.062 0.000 1.216 127 P CA 0.110 63.255 63.100 0.075 0.000 0.771 127 P CB 0.329 32.101 31.700 0.120 0.000 0.864 128 E N 0.679 120.955 120.200 0.126 0.000 2.228 128 E HA -0.239 4.111 4.350 -0.000 0.000 0.213 128 E C -0.170 176.478 176.600 0.081 0.000 1.282 128 E CA 0.865 57.350 56.400 0.143 0.000 0.707 128 E CB -1.806 27.976 29.700 0.136 0.000 1.150 128 E HN 0.570 nan 8.360 nan 0.000 0.362 129 A N 1.605 124.455 122.820 0.051 0.000 3.051 129 A HA 0.089 4.409 4.320 -0.000 0.000 0.257 129 A C 0.670 178.247 177.584 -0.012 0.000 1.785 129 A CA 0.057 52.084 52.037 -0.017 0.000 1.420 129 A CB -0.337 18.625 19.000 -0.064 0.000 1.063 129 A HN 0.273 nan 8.150 nan 0.000 0.630 130 E N 1.368 121.582 120.200 0.024 0.000 2.415 130 E HA 0.226 4.576 4.350 -0.000 0.000 0.260 130 E C -0.068 176.515 176.600 -0.028 0.000 1.016 130 E CA 0.335 56.748 56.400 0.022 0.000 0.924 130 E CB 0.268 29.988 29.700 0.034 0.000 0.961 130 E HN 0.636 nan 8.360 nan 0.000 0.459 131 M N 2.589 122.155 119.600 -0.057 0.000 2.598 131 M HA 0.436 4.916 4.480 -0.000 0.000 0.317 131 M C 0.478 176.745 176.300 -0.055 0.000 1.201 131 M CA -0.797 54.441 55.300 -0.103 0.000 0.971 131 M CB 1.928 34.391 32.600 -0.227 0.000 1.657 131 M HN 0.515 nan 8.290 nan 0.000 0.470 132 G N -0.147 108.622 108.800 -0.052 0.000 2.488 132 G HA2 0.479 4.438 3.960 -0.000 0.000 0.318 132 G HA3 0.479 4.438 3.960 -0.000 0.000 0.318 132 G C -1.316 173.577 174.900 -0.011 0.000 1.188 132 G CA -0.460 44.628 45.100 -0.021 0.000 0.944 132 G HN 0.833 nan 8.290 nan 0.000 0.495 133 C N -0.420 118.886 119.300 0.009 0.000 2.364 133 C HA 0.564 5.024 4.460 -0.000 0.000 0.356 133 C C 2.182 177.183 174.990 0.018 0.000 1.201 133 C CA -0.137 58.896 59.018 0.024 0.000 2.227 133 C CB 1.026 28.794 27.740 0.047 0.000 2.387 133 C HN 0.756 nan 8.230 nan 0.000 0.546 134 S N 1.228 116.940 115.700 0.019 0.000 2.348 134 S HA -0.123 4.347 4.470 -0.000 0.000 0.221 134 S C 0.581 175.183 174.600 0.004 0.000 1.033 134 S CA 1.328 59.535 58.200 0.011 0.000 1.010 134 S CB -0.237 62.966 63.200 0.006 0.000 0.891 134 S HN 0.848 nan 8.310 nan 0.000 0.442 135 Q N 1.656 121.456 119.800 0.001 0.000 2.456 135 Q HA 0.191 4.531 4.340 -0.000 0.000 0.234 135 Q C 1.014 177.021 176.000 0.012 0.000 1.061 135 Q CA -0.185 55.617 55.803 -0.002 0.000 0.896 135 Q CB 0.776 29.502 28.738 -0.019 0.000 1.233 135 Q HN 0.537 nan 8.270 nan 0.000 0.506 136 T N -1.325 113.235 114.554 0.010 0.000 2.896 136 T HA -0.246 4.104 4.350 -0.000 0.000 0.270 136 T C 1.038 175.749 174.700 0.017 0.000 1.104 136 T CA 1.838 63.946 62.100 0.013 0.000 1.115 136 T CB 0.045 68.917 68.868 0.008 0.000 0.843 136 T HN 0.461 nan 8.240 nan 0.000 0.523 137 D N 0.462 120.873 120.400 0.018 0.000 2.348 137 D HA 0.165 4.805 4.640 -0.000 0.000 0.211 137 D C 0.873 177.195 176.300 0.036 0.000 0.998 137 D CA 0.407 54.420 54.000 0.021 0.000 0.873 137 D CB 0.285 41.094 40.800 0.015 0.000 0.925 137 D HN 0.504 nan 8.370 nan 0.000 0.524 138 K N -0.242 120.189 120.400 0.051 0.000 2.354 138 K HA 0.391 4.711 4.320 -0.000 0.000 0.238 138 K C -0.088 176.575 176.600 0.106 0.000 1.068 138 K CA -0.917 55.429 56.287 0.098 0.000 0.925 138 K CB 1.148 33.730 32.500 0.136 0.000 1.286 138 K HN -0.146 nan 8.250 nan 0.000 0.500 139 E N 0.417 120.706 120.200 0.149 0.000 2.281 139 E HA 0.384 4.734 4.350 -0.000 0.000 0.257 139 E C -0.575 176.100 176.600 0.126 0.000 0.971 139 E CA -0.822 55.630 56.400 0.087 0.000 0.839 139 E CB 1.486 31.195 29.700 0.015 0.000 1.238 139 E HN 0.165 nan 8.360 nan 0.000 0.412 140 V N 0.142 120.094 119.914 0.064 0.000 2.834 140 V HA 0.671 4.791 4.120 -0.000 0.000 0.313 140 V C -0.060 176.051 176.094 0.027 0.000 1.060 140 V CA -0.839 61.505 62.300 0.073 0.000 0.989 140 V CB 1.609 33.462 31.823 0.049 0.000 1.041 140 V HN 0.756 nan 8.190 nan 0.000 0.459 141 A N 1.472 124.320 122.820 0.047 0.000 2.330 141 A HA 0.762 5.082 4.320 -0.000 0.000 0.327 141 A C 1.089 178.706 177.584 0.054 0.000 1.155 141 A CA 0.061 52.112 52.037 0.024 0.000 0.803 141 A CB 1.360 20.376 19.000 0.028 0.000 1.208 141 A HN 1.292 nan 8.150 nan 0.000 0.477 142 A N 2.260 125.128 122.820 0.080 0.000 1.958 142 A HA -0.242 4.078 4.320 -0.000 0.000 0.221 142 A C 1.977 179.612 177.584 0.086 0.000 1.178 142 A CA 2.241 54.355 52.037 0.128 0.000 0.642 142 A CB -0.762 18.348 19.000 0.184 0.000 0.816 142 A HN 1.126 nan 8.150 nan 0.000 0.453 143 M N -0.322 119.324 119.600 0.077 0.000 2.267 143 M HA -0.210 4.270 4.480 -0.000 0.000 0.263 143 M C 1.028 177.385 176.300 0.095 0.000 1.063 143 M CA 2.284 57.632 55.300 0.080 0.000 1.090 143 M CB -0.411 32.228 32.600 0.064 0.000 1.392 143 M HN 0.572 nan 8.290 nan 0.000 0.422 144 N N -0.633 118.084 118.700 0.028 0.000 2.325 144 N HA 0.124 4.864 4.740 -0.000 0.000 0.182 144 N C 1.356 176.666 175.510 -0.334 0.000 1.088 144 N CA 0.226 53.218 53.050 -0.097 0.000 0.879 144 N CB 0.337 38.812 38.487 -0.021 0.000 0.983 144 N HN 0.323 nan 8.380 nan 0.000 0.471 145 L N -0.990 120.148 121.223 -0.140 0.000 2.130 145 L HA 0.139 4.479 4.340 -0.000 0.000 0.200 145 L C 0.734 177.573 176.870 -0.051 0.000 1.075 145 L CA 0.740 55.521 54.840 -0.098 0.000 0.768 145 L CB 0.181 42.180 42.059 -0.099 0.000 0.933 145 L HN 0.041 nan 8.230 nan 0.000 0.451 146 T N 0.176 114.712 114.554 -0.030 0.000 2.993 146 T HA 0.342 4.692 4.350 -0.000 0.000 0.312 146 T C -1.297 173.443 174.700 0.066 0.000 1.115 146 T CA -0.788 61.323 62.100 0.019 0.000 1.027 146 T CB 1.216 69.921 68.868 -0.272 0.000 1.116 146 T HN 0.256 nan 8.240 nan 0.000 0.464 147 K N 3.565 123.937 120.400 -0.045 0.000 2.842 147 K HA 0.612 4.932 4.320 -0.000 0.000 0.176 147 K C 0.812 177.339 176.600 -0.121 0.000 1.080 147 K CA -0.513 55.716 56.287 -0.097 0.000 0.954 147 K CB 0.500 32.875 32.500 -0.207 0.000 1.203 147 K HN 1.019 nan 8.250 nan 0.000 0.611 148 G N 2.872 111.638 108.800 -0.057 0.000 2.575 148 G HA2 -0.424 3.535 3.960 -0.000 0.000 0.267 148 G HA3 -0.424 3.535 3.960 -0.000 0.000 0.267 148 G C 0.614 175.482 174.900 -0.053 0.000 1.264 148 G CA 0.492 45.571 45.100 -0.036 0.000 0.935 148 G HN 0.778 nan 8.290 nan 0.000 0.568 149 E N 0.531 120.723 120.200 -0.013 0.000 2.516 149 E HA 0.386 4.736 4.350 -0.000 0.000 0.199 149 E C 1.206 177.849 176.600 0.072 0.000 1.069 149 E CA 0.639 57.067 56.400 0.046 0.000 0.876 149 E CB -0.077 29.649 29.700 0.042 0.000 0.843 149 E HN 1.234 nan 8.360 nan 0.000 0.530 150 A N 1.498 124.278 122.820 -0.066 0.000 2.354 150 A HA 0.536 4.856 4.320 -0.000 0.000 0.281 150 A C 0.245 177.592 177.584 -0.395 0.000 1.174 150 A CA -0.104 51.828 52.037 -0.174 0.000 0.828 150 A CB 0.466 19.332 19.000 -0.223 0.000 1.099 150 A HN 0.358 nan 8.150 nan 0.000 0.516 151 A N 3.317 125.860 122.820 -0.462 0.000 2.354 151 A HA 0.542 4.862 4.320 -0.000 0.000 0.269 151 A C 0.137 177.152 177.584 -0.948 0.000 1.109 151 A CA -0.359 51.082 52.037 -0.992 0.000 0.800 151 A CB 0.068 18.341 19.000 -1.212 0.000 1.045 151 A HN 0.889 nan 8.150 nan 0.000 0.489 152 H N 1.223 119.579 119.070 -1.190 0.000 2.481 152 H HA 0.403 4.959 4.556 -0.000 0.000 0.339 152 H C -0.106 174.490 175.328 -1.220 0.000 1.131 152 H CA -0.021 55.239 56.048 -1.312 0.000 1.301 152 H CB 1.519 29.967 29.762 -2.190 0.000 1.476 152 H HN 0.734 nan 8.280 nan 0.000 0.529 153 K N 1.651 121.642 120.400 -0.682 0.000 2.318 153 K HA 0.416 4.736 4.320 -0.000 0.000 0.249 153 K C -1.128 175.263 176.600 -0.349 0.000 0.942 153 K CA -0.729 55.270 56.287 -0.481 0.000 0.808 153 K CB 1.500 33.860 32.500 -0.233 0.000 1.189 153 K HN 0.064 nan 8.250 nan 0.000 0.428 154 F N 1.294 121.184 119.950 -0.101 0.000 2.382 154 F HA 0.227 4.754 4.527 -0.000 0.000 0.331 154 F C 0.691 176.437 175.800 -0.092 0.000 1.121 154 F CA -0.087 57.914 58.000 0.001 0.000 1.183 154 F CB 0.848 39.827 39.000 -0.034 0.000 1.207 154 F HN 0.433 nan 8.300 nan 0.000 0.555 155 E N 3.277 123.581 120.200 0.173 0.000 2.207 155 E HA 0.245 4.595 4.350 -0.000 0.000 0.270 155 E C -1.924 174.696 176.600 0.033 0.000 0.927 155 E CA -2.011 54.426 56.400 0.061 0.000 0.799 155 E CB 1.466 31.197 29.700 0.051 0.000 1.172 155 E HN 0.213 nan 8.360 nan 0.000 0.404 156 P HA -0.067 nan 4.420 nan 0.000 0.237 156 P C 0.222 177.513 177.300 -0.015 0.000 1.178 156 P CA 0.812 63.899 63.100 -0.022 0.000 0.766 156 P CB 0.399 32.086 31.700 -0.021 0.000 0.876 157 T N -3.784 110.771 114.554 0.000 0.000 2.864 157 T HA 0.451 4.801 4.350 -0.000 0.000 0.289 157 T C -0.192 174.514 174.700 0.011 0.000 1.082 157 T CA -1.094 61.007 62.100 0.001 0.000 1.009 157 T CB 1.694 70.563 68.868 0.001 0.000 1.234 157 T HN -0.188 nan 8.240 nan 0.000 0.526 158 K N 1.369 121.773 120.400 0.007 0.000 2.319 158 K HA 0.433 4.752 4.320 -0.000 0.000 0.265 158 K C 0.674 177.284 176.600 0.016 0.000 1.000 158 K CA -0.372 55.922 56.287 0.011 0.000 0.943 158 K CB 0.334 32.836 32.500 0.004 0.000 0.950 158 K HN 0.847 nan 8.250 nan 0.000 0.485 159 T N -1.621 112.946 114.554 0.021 0.000 2.936 159 T HA 0.312 4.662 4.350 -0.000 0.000 0.282 159 T C 0.452 175.156 174.700 0.007 0.000 1.003 159 T CA -0.931 61.181 62.100 0.019 0.000 1.005 159 T CB 1.054 69.942 68.868 0.033 0.000 1.097 159 T HN 0.506 nan 8.240 nan 0.000 0.532 160 N N -0.757 117.943 118.700 -0.000 0.000 2.129 160 N HA 0.180 4.920 4.740 -0.000 0.000 0.222 160 N C 1.114 176.609 175.510 -0.025 0.000 1.303 160 N CA -0.060 52.983 53.050 -0.011 0.000 0.897 160 N CB 0.298 38.777 38.487 -0.012 0.000 1.093 160 N HN 0.916 nan 8.380 nan 0.000 0.501 161 G N 1.804 110.591 108.800 -0.022 0.000 2.497 161 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.228 161 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.228 161 G C 1.050 175.899 174.900 -0.085 0.000 1.190 161 G CA 0.055 45.130 45.100 -0.041 0.000 0.857 161 G HN 0.041 nan 8.290 nan 0.000 0.526 162 E N 0.687 120.788 120.200 -0.165 0.000 2.007 162 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 162 E C 1.068 177.423 176.600 -0.409 0.000 0.999 162 E CA 1.303 57.487 56.400 -0.359 0.000 0.811 162 E CB -0.029 29.334 29.700 -0.562 0.000 0.762 162 E HN 0.673 nan 8.360 nan 0.000 0.450 163 H N -0.140 118.935 119.070 0.008 0.000 2.467 163 H HA 0.303 4.859 4.556 -0.000 0.000 0.275 163 H C -0.175 175.156 175.328 0.006 0.000 1.131 163 H CA -0.098 55.955 56.048 0.008 0.000 0.989 163 H CB 0.104 29.873 29.762 0.011 0.000 1.696 163 H HN -0.072 nan 8.280 nan 0.000 0.574 164 T N 0.977 115.565 114.554 0.057 0.000 2.874 164 T HA 0.298 4.648 4.350 -0.000 0.000 0.281 164 T C 0.778 175.503 174.700 0.041 0.000 0.994 164 T CA -0.481 61.644 62.100 0.041 0.000 1.015 164 T CB 2.139 71.020 68.868 0.021 0.000 1.028 164 T HN -0.074 nan 8.240 nan 0.000 0.523 165 V N 2.313 122.255 119.914 0.047 0.000 2.546 165 V HA 0.195 4.315 4.120 -0.000 0.000 0.284 165 V C 0.548 176.677 176.094 0.059 0.000 1.050 165 V CA -0.611 61.713 62.300 0.040 0.000 0.981 165 V CB 1.325 33.175 31.823 0.046 0.000 0.990 165 V HN 0.744 nan 8.190 nan 0.000 0.474 166 Q N 2.860 122.678 119.800 0.030 0.000 2.580 166 Q HA 0.051 4.391 4.340 -0.000 0.000 0.232 166 Q C 1.134 177.192 176.000 0.097 0.000 1.326 166 Q CA 0.470 56.299 55.803 0.044 0.000 0.887 166 Q CB -0.159 28.590 28.738 0.018 0.000 1.617 166 Q HN 0.807 nan 8.270 nan 0.000 0.554 167 S N 2.931 118.725 115.700 0.157 0.000 2.584 167 S HA -0.050 4.420 4.470 -0.000 0.000 0.240 167 S C 0.832 175.611 174.600 0.298 0.000 0.975 167 S CA -0.122 58.260 58.200 0.303 0.000 0.949 167 S CB -0.380 62.965 63.200 0.241 0.000 0.761 167 S HN 0.765 nan 8.310 nan 0.000 0.536 168 I N 2.413 123.063 120.570 0.134 0.000 2.752 168 I HA -0.071 4.099 4.170 -0.000 0.000 0.286 168 I C 1.305 177.415 176.117 -0.011 0.000 1.180 168 I CA -0.169 61.163 61.300 0.053 0.000 1.404 168 I CB 0.557 38.563 38.000 0.010 0.000 1.389 168 I HN -0.061 nan 8.210 nan 0.000 0.549 169 V N 7.684 127.552 119.914 -0.076 0.000 2.231 169 V HA -0.414 3.706 4.120 -0.000 0.000 0.248 169 V C 2.527 178.439 176.094 -0.304 0.000 1.054 169 V CA 2.379 64.495 62.300 -0.307 0.000 1.015 169 V CB -1.401 30.253 31.823 -0.282 0.000 0.638 169 V HN 1.111 nan 8.190 nan 0.000 0.444 170 C N 0.524 119.706 119.300 -0.197 0.000 2.397 170 C HA -0.245 4.215 4.460 -0.000 0.000 0.282 170 C C 1.912 176.823 174.990 -0.132 0.000 1.252 170 C CA 1.733 60.656 59.018 -0.158 0.000 1.811 170 C CB -2.260 25.418 27.740 -0.103 0.000 2.027 170 C HN 0.729 nan 8.230 nan 0.000 0.503 171 N N 0.548 119.170 118.700 -0.130 0.000 2.184 171 N HA 0.400 5.140 4.740 -0.000 0.000 0.206 171 N C 1.111 176.545 175.510 -0.128 0.000 1.151 171 N CA 0.515 53.508 53.050 -0.096 0.000 0.878 171 N CB 0.245 38.698 38.487 -0.056 0.000 1.014 171 N HN 0.602 nan 8.380 nan 0.000 0.512 172 A N 0.985 123.653 122.820 -0.253 0.000 2.799 172 A HA -0.231 4.089 4.320 -0.000 0.000 0.274 172 A C 1.447 178.960 177.584 -0.119 0.000 1.393 172 A CA 1.165 52.981 52.037 -0.368 0.000 0.909 172 A CB -2.210 16.645 19.000 -0.242 0.000 1.012 172 A HN 0.628 nan 8.150 nan 0.000 0.653 173 G N -3.132 105.640 108.800 -0.046 0.000 2.225 173 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.267 173 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.267 173 G C 0.386 175.238 174.900 -0.079 0.000 1.024 173 G CA 1.156 46.234 45.100 -0.036 0.000 0.784 173 G HN 1.347 nan 8.290 nan 0.000 0.507 174 M N -1.063 118.503 119.600 -0.056 0.000 2.241 174 M HA 0.359 4.838 4.480 -0.000 0.000 0.374 174 M C 1.532 177.822 176.300 -0.017 0.000 0.922 174 M CA 0.528 55.806 55.300 -0.036 0.000 1.031 174 M CB 1.191 33.779 32.600 -0.021 0.000 1.864 174 M HN 1.194 nan 8.290 nan 0.000 0.636 175 G N 2.364 111.150 108.800 -0.022 0.000 2.182 175 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.248 175 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.248 175 G C -0.219 174.676 174.900 -0.009 0.000 1.042 175 G CA 0.279 45.371 45.100 -0.014 0.000 0.775 175 G HN 0.567 nan 8.290 nan 0.000 0.501 176 V N -3.567 116.339 119.914 -0.013 0.000 3.105 176 V HA 1.031 5.151 4.120 -0.000 0.000 0.311 176 V C 0.706 176.792 176.094 -0.014 0.000 1.287 176 V CA -0.545 61.752 62.300 -0.004 0.000 1.066 176 V CB 1.531 33.364 31.823 0.016 0.000 1.105 176 V HN 1.403 nan 8.190 nan 0.000 0.462 177 G N -0.467 108.331 108.800 -0.002 0.000 2.325 177 G HA2 0.482 4.441 3.960 -0.000 0.000 0.298 177 G HA3 0.482 4.441 3.960 -0.000 0.000 0.298 177 G C 0.518 175.430 174.900 0.020 0.000 1.134 177 G CA 0.041 45.143 45.100 0.002 0.000 0.876 177 G HN 1.039 nan 8.290 nan 0.000 0.452 178 V N 3.249 123.170 119.914 0.012 0.000 2.490 178 V HA -0.123 3.997 4.120 -0.000 0.000 0.250 178 V C 2.865 179.103 176.094 0.241 0.000 1.061 178 V CA 2.209 64.548 62.300 0.065 0.000 1.064 178 V CB -0.734 31.061 31.823 -0.045 0.000 0.670 178 V HN 0.783 nan 8.190 nan 0.000 0.461 179 G N 0.220 109.162 108.800 0.236 0.000 2.625 179 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.214 179 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.214 179 G C 1.130 176.098 174.900 0.113 0.000 1.132 179 G CA 0.475 45.734 45.100 0.266 0.000 0.782 179 G HN 0.564 nan 8.290 nan 0.000 0.538 180 N N -0.004 118.731 118.700 0.058 0.000 2.236 180 N HA 0.142 4.882 4.740 -0.000 0.000 0.196 180 N C 1.729 177.194 175.510 -0.074 0.000 1.114 180 N CA -0.131 52.910 53.050 -0.015 0.000 0.859 180 N CB 0.461 38.934 38.487 -0.023 0.000 0.982 180 N HN 0.260 nan 8.380 nan 0.000 0.493 181 L N 1.025 122.232 121.223 -0.026 0.000 2.549 181 L HA -0.056 4.283 4.340 -0.000 0.000 0.229 181 L C 1.930 178.685 176.870 -0.192 0.000 1.158 181 L CA 0.919 55.758 54.840 -0.002 0.000 0.842 181 L CB -0.713 41.388 42.059 0.070 0.000 0.952 181 L HN 0.191 nan 8.230 nan 0.000 0.452 182 T N -2.949 111.409 114.554 -0.327 0.000 3.155 182 T HA -0.141 4.209 4.350 -0.000 0.000 0.264 182 T C 1.561 176.041 174.700 -0.366 0.000 1.160 182 T CA 0.484 62.182 62.100 -0.671 0.000 1.075 182 T CB -0.330 68.358 68.868 -0.300 0.000 0.921 182 T HN 0.381 nan 8.240 nan 0.000 0.533 183 I N -0.436 119.963 120.570 -0.286 0.000 3.564 183 I HA 0.204 4.374 4.170 -0.000 0.000 0.294 183 I C -0.455 175.536 176.117 -0.209 0.000 1.289 183 I CA -0.147 61.007 61.300 -0.242 0.000 1.325 183 I CB 0.105 37.900 38.000 -0.341 0.000 1.039 183 I HN 0.154 nan 8.210 nan 0.000 0.474 184 Y N 0.744 121.038 120.300 -0.011 0.000 2.496 184 Y HA 0.457 5.007 4.550 -0.000 0.000 0.331 184 Y C -2.236 173.652 175.900 -0.020 0.000 1.140 184 Y CA -3.461 54.644 58.100 0.007 0.000 1.166 184 Y CB -0.182 38.280 38.460 0.004 0.000 1.249 184 Y HN -0.112 nan 8.280 nan 0.000 0.479 185 P HA 0.027 nan 4.420 nan 0.000 0.258 185 P C -0.782 176.545 177.300 0.046 0.000 1.187 185 P CA 1.041 64.067 63.100 -0.122 0.000 0.767 185 P CB 0.041 31.535 31.700 -0.344 0.000 0.770 186 H N 1.757 120.754 119.070 -0.123 0.000 2.918 186 H HA 0.588 5.144 4.556 -0.000 0.000 0.303 186 H C -1.414 173.838 175.328 -0.126 0.000 1.380 186 H CA -0.851 55.111 56.048 -0.144 0.000 1.134 186 H CB 1.262 30.910 29.762 -0.190 0.000 1.842 186 H HN 0.329 nan 8.280 nan 0.000 0.533 187 Q N -0.274 119.350 119.800 -0.293 0.000 2.575 187 Q HA 0.253 4.593 4.340 -0.000 0.000 0.290 187 Q C -1.669 174.213 176.000 -0.197 0.000 0.963 187 Q CA -0.691 54.981 55.803 -0.219 0.000 0.783 187 Q CB 2.837 31.513 28.738 -0.103 0.000 1.467 187 Q HN 0.549 nan 8.270 nan 0.000 0.402 188 W N 1.131 122.416 121.300 -0.025 0.000 2.655 188 W HA 0.643 5.303 4.660 -0.000 0.000 0.358 188 W C -0.133 176.396 176.519 0.016 0.000 1.100 188 W CA -0.388 56.964 57.345 0.013 0.000 1.195 188 W CB 0.948 30.410 29.460 0.004 0.000 1.403 188 W HN 0.381 nan 8.180 nan 0.000 0.589 189 I N 3.082 123.824 120.570 0.288 0.000 2.750 189 I HA 0.064 4.234 4.170 -0.000 0.000 0.279 189 I C -0.312 175.959 176.117 0.257 0.000 1.206 189 I CA -0.622 60.797 61.300 0.199 0.000 1.101 189 I CB 0.180 38.252 38.000 0.120 0.000 1.431 189 I HN 0.324 nan 8.210 nan 0.000 0.551 190 N N 4.754 123.590 118.700 0.227 0.000 2.448 190 N HA 0.209 4.949 4.740 -0.000 0.000 0.250 190 N C 1.165 176.776 175.510 0.167 0.000 1.136 190 N CA -0.076 53.094 53.050 0.200 0.000 0.953 190 N CB 0.636 39.194 38.487 0.118 0.000 1.251 190 N HN 0.491 nan 8.380 nan 0.000 0.502 191 L N 2.335 123.686 121.223 0.214 0.000 2.171 191 L HA -0.323 4.017 4.340 -0.000 0.000 0.216 191 L C 2.316 179.249 176.870 0.105 0.000 1.084 191 L CA 1.581 56.523 54.840 0.170 0.000 0.771 191 L CB -0.432 41.745 42.059 0.197 0.000 0.890 191 L HN 0.677 nan 8.230 nan 0.000 0.437 192 R N -0.331 120.222 120.500 0.087 0.000 2.316 192 R HA -0.068 4.272 4.340 -0.000 0.000 0.202 192 R C 1.565 177.884 176.300 0.032 0.000 1.029 192 R CA 1.475 57.602 56.100 0.044 0.000 1.018 192 R CB -0.331 29.985 30.300 0.027 0.000 0.888 192 R HN 0.502 nan 8.270 nan 0.000 0.471 193 T N -4.509 110.074 114.554 0.047 0.000 3.098 193 T HA 0.188 4.538 4.350 -0.000 0.000 0.256 193 T C 0.579 175.306 174.700 0.046 0.000 0.921 193 T CA -0.437 61.685 62.100 0.036 0.000 0.916 193 T CB -0.159 68.726 68.868 0.028 0.000 1.246 193 T HN 0.180 nan 8.240 nan 0.000 0.511 194 N N 0.996 119.737 118.700 0.068 0.000 2.514 194 N HA 0.439 5.179 4.740 -0.000 0.000 0.299 194 N C 0.279 175.827 175.510 0.062 0.000 1.292 194 N CA -0.442 52.650 53.050 0.069 0.000 0.963 194 N CB 0.672 39.214 38.487 0.093 0.000 1.124 194 N HN 0.273 nan 8.380 nan 0.000 0.580 195 N N -0.685 118.047 118.700 0.052 0.000 1.874 195 N HA -0.012 4.728 4.740 -0.000 0.000 0.244 195 N C -1.293 174.219 175.510 0.003 0.000 1.422 195 N CA 0.120 53.191 53.050 0.035 0.000 0.727 195 N CB 0.046 38.550 38.487 0.028 0.000 1.128 195 N HN 0.683 nan 8.380 nan 0.000 0.566 196 C N -0.507 118.791 119.300 -0.003 0.000 3.211 196 C HA 0.905 5.365 4.460 -0.000 0.000 0.350 196 C C -1.649 173.313 174.990 -0.047 0.000 1.413 196 C CA -0.402 58.565 59.018 -0.084 0.000 1.203 196 C CB 1.121 28.787 27.740 -0.124 0.000 1.506 196 C HN 0.377 nan 8.230 nan 0.000 0.448 197 A N 0.727 123.481 122.820 -0.110 0.000 2.459 197 A HA 0.929 5.249 4.320 -0.000 0.000 0.296 197 A C -0.452 177.128 177.584 -0.007 0.000 1.039 197 A CA 0.441 52.454 52.037 -0.040 0.000 0.698 197 A CB 1.267 20.235 19.000 -0.053 0.000 1.261 197 A HN 2.360 nan 8.150 nan 0.000 0.405 198 T N -0.264 114.319 114.554 0.049 0.000 2.841 198 T HA 0.804 5.154 4.350 -0.000 0.000 0.283 198 T C -0.626 174.054 174.700 -0.033 0.000 1.000 198 T CA -0.496 61.646 62.100 0.070 0.000 0.977 198 T CB 0.831 69.763 68.868 0.107 0.000 0.979 198 T HN 0.543 nan 8.240 nan 0.000 0.446 199 I N 2.599 123.123 120.570 -0.077 0.000 2.548 199 I HA 0.330 4.500 4.170 -0.000 0.000 0.287 199 I C -0.847 175.137 176.117 -0.222 0.000 1.103 199 I CA -1.305 59.903 61.300 -0.153 0.000 1.049 199 I CB 2.582 40.480 38.000 -0.169 0.000 1.232 199 I HN 0.450 nan 8.210 nan 0.000 0.429 200 V N 6.548 126.282 119.914 -0.300 0.000 2.320 200 V HA 0.320 4.439 4.120 -0.000 0.000 0.265 200 V C 0.382 176.216 176.094 -0.433 0.000 1.048 200 V CA -0.272 61.756 62.300 -0.454 0.000 0.865 200 V CB 0.893 32.242 31.823 -0.789 0.000 1.043 200 V HN 0.596 nan 8.190 nan 0.000 0.474 201 M N 8.595 127.959 119.600 -0.393 0.000 2.144 201 M HA 0.423 4.903 4.480 -0.000 0.000 0.356 201 M C -2.420 173.702 176.300 -0.296 0.000 1.217 201 M CA -2.304 52.769 55.300 -0.378 0.000 1.087 201 M CB 1.752 34.024 32.600 -0.547 0.000 1.609 201 M HN 0.310 nan 8.290 nan 0.000 0.467 202 P HA 0.120 nan 4.420 nan 0.000 0.282 202 P C -1.002 176.277 177.300 -0.035 0.000 1.259 202 P CA -0.529 62.500 63.100 -0.119 0.000 0.826 202 P CB 0.694 32.366 31.700 -0.047 0.000 1.064 203 Y N 1.967 122.204 120.300 -0.105 0.000 2.770 203 Y HA 0.124 4.674 4.550 -0.000 0.000 0.342 203 Y C -0.541 175.363 175.900 0.006 0.000 1.221 203 Y CA 0.574 58.644 58.100 -0.050 0.000 1.560 203 Y CB -0.317 38.100 38.460 -0.071 0.000 1.213 203 Y HN -0.004 nan 8.280 nan 0.000 0.525 204 V N 7.518 127.182 119.914 -0.417 0.000 2.378 204 V HA 0.406 4.526 4.120 -0.000 0.000 0.288 204 V C -0.535 175.303 176.094 -0.426 0.000 1.016 204 V CA -0.676 61.455 62.300 -0.282 0.000 0.840 204 V CB 1.166 32.955 31.823 -0.058 0.000 0.994 204 V HN 0.862 nan 8.190 nan 0.000 0.431 205 N N 1.961 120.465 118.700 -0.327 0.000 3.265 205 N HA 0.174 4.914 4.740 -0.000 0.000 0.235 205 N C 0.419 175.920 175.510 -0.016 0.000 1.343 205 N CA 0.133 53.077 53.050 -0.178 0.000 0.904 205 N CB 1.810 40.118 38.487 -0.298 0.000 1.492 205 N HN 0.397 nan 8.380 nan 0.000 0.504 206 S N -0.535 115.191 115.700 0.044 0.000 2.671 206 S HA 0.357 4.827 4.470 -0.000 0.000 0.220 206 S C -0.102 174.545 174.600 0.080 0.000 0.951 206 S CA -0.065 58.166 58.200 0.052 0.000 0.932 206 S CB -0.460 62.765 63.200 0.042 0.000 0.777 206 S HN 0.300 nan 8.310 nan 0.000 0.508 207 V N 1.237 121.227 119.914 0.127 0.000 2.888 207 V HA 0.354 4.474 4.120 -0.000 0.000 0.309 207 V C -1.962 174.269 176.094 0.228 0.000 1.114 207 V CA -1.837 60.549 62.300 0.145 0.000 0.940 207 V CB 2.102 34.003 31.823 0.131 0.000 1.021 207 V HN -0.046 nan 8.190 nan 0.000 0.426 208 P HA -0.074 nan 4.420 nan 0.000 0.216 208 P C 0.168 177.463 177.300 -0.009 0.000 1.153 208 P CA 1.742 64.895 63.100 0.088 0.000 0.858 208 P CB 0.184 31.899 31.700 0.025 0.000 0.789 209 M N -3.427 116.186 119.600 0.021 0.000 2.779 209 M HA 0.410 4.890 4.480 -0.000 0.000 0.277 209 M C -1.236 175.103 176.300 0.066 0.000 1.284 209 M CA -0.753 54.516 55.300 -0.052 0.000 0.801 209 M CB 2.722 35.238 32.600 -0.140 0.000 1.712 209 M HN -0.304 nan 8.290 nan 0.000 0.453 210 D N 0.032 120.449 120.400 0.027 0.000 2.742 210 D HA 0.153 4.793 4.640 -0.000 0.000 0.262 210 D C -1.920 174.360 176.300 -0.032 0.000 1.240 210 D CA -0.470 53.550 54.000 0.034 0.000 0.752 210 D CB 1.835 42.770 40.800 0.225 0.000 1.290 210 D HN 0.630 nan 8.370 nan 0.000 0.420 211 N N 1.131 119.807 118.700 -0.040 0.000 2.479 211 N HA 0.099 4.839 4.740 -0.000 0.000 0.257 211 N C 0.803 176.317 175.510 0.006 0.000 1.232 211 N CA 0.374 53.409 53.050 -0.024 0.000 0.920 211 N CB 0.842 39.359 38.487 0.050 0.000 1.105 211 N HN 0.422 nan 8.380 nan 0.000 0.444 212 M N 2.187 121.746 119.600 -0.070 0.000 2.428 212 M HA 0.096 4.576 4.480 -0.000 0.000 0.239 212 M C 0.373 176.520 176.300 -0.255 0.000 1.121 212 M CA 0.182 55.392 55.300 -0.151 0.000 1.019 212 M CB 0.286 32.748 32.600 -0.230 0.000 1.485 212 M HN 0.408 nan 8.290 nan 0.000 0.484 213 F N -0.032 119.874 119.950 -0.073 0.000 2.453 213 F HA 0.205 4.731 4.527 -0.000 0.000 0.284 213 F C 2.509 178.216 175.800 -0.154 0.000 1.065 213 F CA 0.632 58.563 58.000 -0.115 0.000 1.411 213 F CB -0.239 38.571 39.000 -0.316 0.000 1.131 213 F HN 0.012 nan 8.300 nan 0.000 0.582 214 R N -0.262 120.253 120.500 0.024 0.000 2.153 214 R HA -0.071 4.269 4.340 -0.000 0.000 0.218 214 R C 0.064 176.220 176.300 -0.240 0.000 1.072 214 R CA 0.898 56.944 56.100 -0.090 0.000 0.990 214 R CB -0.289 29.998 30.300 -0.022 0.000 0.889 214 R HN 0.330 nan 8.270 nan 0.000 0.452 215 H N -0.806 118.084 119.070 -0.300 0.000 2.489 215 H HA 0.186 4.742 4.556 -0.000 0.000 0.343 215 H C -1.387 173.781 175.328 -0.267 0.000 1.086 215 H CA -0.992 54.868 56.048 -0.314 0.000 1.198 215 H CB 0.945 30.647 29.762 -0.100 0.000 1.490 215 H HN 0.002 nan 8.280 nan 0.000 0.504 216 Y N 4.452 124.909 120.300 0.262 0.000 2.804 216 Y HA 0.100 4.650 4.550 -0.000 0.000 0.330 216 Y C 1.018 176.870 175.900 -0.079 0.000 1.092 216 Y CA -0.976 57.149 58.100 0.041 0.000 1.315 216 Y CB -0.066 38.432 38.460 0.064 0.000 1.188 216 Y HN 0.711 nan 8.280 nan 0.000 0.512 217 N N 2.257 120.856 118.700 -0.169 0.000 2.060 217 N HA -0.186 4.554 4.740 -0.000 0.000 0.195 217 N C -0.303 175.301 175.510 0.156 0.000 1.028 217 N CA 1.988 54.939 53.050 -0.164 0.000 0.861 217 N CB -0.137 38.353 38.487 0.006 0.000 1.029 217 N HN 0.571 nan 8.380 nan 0.000 0.428 218 F N -3.942 116.061 119.950 0.088 0.000 2.668 218 F HA 0.609 5.136 4.527 -0.000 0.000 0.309 218 F C -1.316 174.592 175.800 0.179 0.000 1.117 218 F CA -1.165 56.886 58.000 0.084 0.000 0.951 218 F CB 1.146 40.166 39.000 0.034 0.000 1.323 218 F HN -0.398 nan 8.300 nan 0.000 0.451 219 T N 3.612 118.320 114.554 0.256 0.000 2.807 219 T HA 0.542 4.892 4.350 -0.000 0.000 0.279 219 T C -1.304 173.644 174.700 0.413 0.000 0.993 219 T CA -0.419 61.819 62.100 0.232 0.000 0.970 219 T CB 1.428 70.351 68.868 0.092 0.000 0.950 219 T HN 0.765 nan 8.240 nan 0.000 0.441 220 L N 5.004 126.564 121.223 0.562 0.000 2.260 220 L HA 0.600 4.940 4.340 -0.000 0.000 0.289 220 L C -0.714 176.530 176.870 0.624 0.000 1.057 220 L CA -0.053 55.134 54.840 0.579 0.000 0.811 220 L CB 0.148 42.597 42.059 0.651 0.000 1.184 220 L HN 0.641 nan 8.230 nan 0.000 0.429 221 M N 5.697 125.574 119.600 0.462 0.000 2.311 221 M HA 0.468 4.948 4.480 -0.000 0.000 0.325 221 M C -0.985 175.568 176.300 0.423 0.000 1.061 221 M CA -0.814 54.792 55.300 0.511 0.000 0.957 221 M CB 2.102 34.953 32.600 0.418 0.000 1.646 221 M HN 0.246 nan 8.290 nan 0.000 0.434 222 V N 5.350 125.581 119.914 0.528 0.000 2.266 222 V HA 0.445 4.565 4.120 -0.000 0.000 0.271 222 V C -0.370 175.914 176.094 0.317 0.000 1.032 222 V CA -0.326 62.223 62.300 0.414 0.000 0.806 222 V CB 0.546 32.715 31.823 0.577 0.000 1.052 222 V HN 0.723 nan 8.190 nan 0.000 0.449 223 I N 7.196 127.868 120.570 0.170 0.000 2.339 223 I HA 0.406 4.576 4.170 -0.000 0.000 0.290 223 I C -2.276 173.927 176.117 0.144 0.000 0.994 223 I CA -2.068 59.274 61.300 0.069 0.000 1.191 223 I CB 2.576 40.582 38.000 0.011 0.000 1.343 223 I HN 0.337 nan 8.210 nan 0.000 0.458 224 P HA 0.158 nan 4.420 nan 0.000 0.287 224 P C -0.259 177.204 177.300 0.272 0.000 1.281 224 P CA -0.113 63.096 63.100 0.182 0.000 0.781 224 P CB 0.900 32.666 31.700 0.109 0.000 0.903 225 F N 2.295 122.397 119.950 0.254 0.000 2.714 225 F HA 0.285 4.812 4.527 -0.000 0.000 0.294 225 F C 1.457 177.381 175.800 0.206 0.000 1.120 225 F CA 0.288 58.431 58.000 0.239 0.000 1.398 225 F CB 0.146 39.359 39.000 0.355 0.000 1.120 225 F HN 0.288 nan 8.300 nan 0.000 0.589 226 A N 0.909 123.991 122.820 0.437 0.000 2.323 226 A HA 0.599 4.918 4.320 -0.000 0.000 0.305 226 A C -2.560 175.244 177.584 0.367 0.000 1.275 226 A CA -1.662 50.569 52.037 0.322 0.000 0.804 226 A CB -0.076 19.099 19.000 0.290 0.000 1.152 226 A HN -0.154 nan 8.150 nan 0.000 0.487 227 P HA 0.044 nan 4.420 nan 0.000 0.264 227 P C -0.025 177.325 177.300 0.084 0.000 1.183 227 P CA -0.024 63.204 63.100 0.213 0.000 0.763 227 P CB 0.363 32.118 31.700 0.093 0.000 0.807 228 L N 3.969 125.136 121.223 -0.092 0.000 2.499 228 L HA 0.274 4.614 4.340 -0.000 0.000 0.273 228 L C 0.028 176.703 176.870 -0.325 0.000 1.195 228 L CA 0.989 55.509 54.840 -0.533 0.000 0.882 228 L CB -0.424 40.892 42.059 -1.238 0.000 1.133 228 L HN 0.335 nan 8.230 nan 0.000 0.483 229 D N 2.525 122.765 120.400 -0.268 0.000 2.599 229 D HA 0.669 5.309 4.640 -0.000 0.000 0.252 229 D C -1.647 174.476 176.300 -0.296 0.000 1.232 229 D CA -0.028 53.737 54.000 -0.391 0.000 0.819 229 D CB 1.239 41.905 40.800 -0.224 0.000 1.401 229 D HN 0.443 nan 8.370 nan 0.000 0.429 230 Y N -1.231 118.970 120.300 -0.165 0.000 2.814 230 Y HA 0.709 5.259 4.550 -0.000 0.000 0.348 230 Y C -1.149 174.662 175.900 -0.149 0.000 1.245 230 Y CA -1.304 56.650 58.100 -0.244 0.000 1.086 230 Y CB -0.009 38.120 38.460 -0.553 0.000 1.373 230 Y HN 0.442 nan 8.280 nan 0.000 0.451 231 A N 1.173 124.072 122.820 0.132 0.000 2.274 231 A HA 0.901 5.221 4.320 -0.000 0.000 0.297 231 A C 0.151 177.812 177.584 0.128 0.000 1.191 231 A CA -0.485 51.602 52.037 0.084 0.000 0.889 231 A CB -0.212 18.811 19.000 0.038 0.000 1.294 231 A HN 1.612 nan 8.150 nan 0.000 0.506 232 A N -1.617 121.238 122.820 0.059 0.000 2.386 232 A HA 0.467 4.787 4.320 -0.000 0.000 0.248 232 A C 0.611 178.196 177.584 0.002 0.000 1.082 232 A CA 0.625 52.690 52.037 0.047 0.000 0.789 232 A CB -0.316 18.697 19.000 0.022 0.000 1.025 232 A HN 1.091 nan 8.150 nan 0.000 0.490 233 Q N -2.009 117.788 119.800 -0.005 0.000 2.362 233 Q HA -0.244 4.095 4.340 -0.000 0.000 0.220 233 Q C 0.336 176.297 176.000 -0.066 0.000 0.713 233 Q CA 0.850 56.632 55.803 -0.035 0.000 1.345 233 Q CB -2.252 26.461 28.738 -0.042 0.000 1.570 233 Q HN 1.382 nan 8.270 nan 0.000 0.701 234 A N 0.908 123.669 122.820 -0.098 0.000 2.274 234 A HA 0.534 4.853 4.320 -0.000 0.000 0.309 234 A C 0.384 177.812 177.584 -0.260 0.000 1.226 234 A CA -0.147 51.794 52.037 -0.160 0.000 0.853 234 A CB 0.910 19.757 19.000 -0.255 0.000 1.146 234 A HN 0.190 nan 8.150 nan 0.000 0.518 235 S N 2.098 117.749 115.700 -0.081 0.000 3.298 235 S HA -0.079 4.391 4.470 -0.000 0.000 0.389 235 S C 0.976 175.419 174.600 -0.261 0.000 1.186 235 S CA 0.733 58.884 58.200 -0.080 0.000 1.034 235 S CB -0.049 63.142 63.200 -0.015 0.000 0.735 235 S HN 0.782 nan 8.310 nan 0.000 0.510 236 E N 1.408 121.471 120.200 -0.227 0.000 2.442 236 E HA -0.028 4.322 4.350 -0.000 0.000 0.195 236 E C -0.207 176.430 176.600 0.063 0.000 1.030 236 E CA 0.277 56.546 56.400 -0.218 0.000 0.869 236 E CB 0.224 29.942 29.700 0.030 0.000 0.857 236 E HN 0.737 nan 8.360 nan 0.000 0.505 237 Y N 1.521 121.797 120.300 -0.039 0.000 2.477 237 Y HA 0.227 4.777 4.550 -0.000 0.000 0.349 237 Y C -0.842 175.068 175.900 0.017 0.000 0.977 237 Y CA -0.819 57.291 58.100 0.017 0.000 1.214 237 Y CB 0.501 38.966 38.460 0.009 0.000 1.124 237 Y HN -0.340 nan 8.280 nan 0.000 0.521 238 V N 9.922 129.633 119.914 -0.340 0.000 2.289 238 V HA 0.319 4.439 4.120 -0.000 0.000 0.272 238 V C -2.230 173.681 176.094 -0.306 0.000 1.026 238 V CA -1.656 60.477 62.300 -0.278 0.000 0.807 238 V CB 0.901 32.695 31.823 -0.049 0.000 1.044 238 V HN 0.663 nan 8.190 nan 0.000 0.443 239 P HA 0.361 nan 4.420 nan 0.000 0.276 239 P C -0.870 176.336 177.300 -0.156 0.000 1.244 239 P CA -0.279 62.598 63.100 -0.372 0.000 0.801 239 P CB 2.308 33.768 31.700 -0.400 0.000 1.006 240 V N 1.941 121.749 119.914 -0.177 0.000 2.380 240 V HA 0.249 4.369 4.120 -0.000 0.000 0.286 240 V C 0.181 176.160 176.094 -0.192 0.000 1.015 240 V CA -0.274 61.916 62.300 -0.184 0.000 0.834 240 V CB 1.344 32.989 31.823 -0.297 0.000 1.009 240 V HN 0.540 nan 8.190 nan 0.000 0.428 241 T N 4.225 118.682 114.554 -0.162 0.000 2.867 241 T HA 0.623 4.973 4.350 -0.000 0.000 0.282 241 T C -0.205 174.357 174.700 -0.229 0.000 1.000 241 T CA -0.419 61.585 62.100 -0.160 0.000 1.042 241 T CB 1.934 70.736 68.868 -0.109 0.000 0.973 241 T HN 0.303 nan 8.240 nan 0.000 0.465 242 V N 3.367 123.114 119.914 -0.279 0.000 2.417 242 V HA 0.529 4.649 4.120 -0.000 0.000 0.291 242 V C 0.070 176.037 176.094 -0.212 0.000 1.024 242 V CA -0.634 61.450 62.300 -0.359 0.000 0.861 242 V CB 1.801 33.184 31.823 -0.733 0.000 0.985 242 V HN 1.005 nan 8.190 nan 0.000 0.436 243 T N 6.384 120.857 114.554 -0.134 0.000 2.824 243 T HA 0.695 5.045 4.350 -0.000 0.000 0.282 243 T C -0.688 174.062 174.700 0.082 0.000 0.993 243 T CA -0.252 61.849 62.100 0.001 0.000 0.967 243 T CB 1.615 70.476 68.868 -0.012 0.000 0.960 243 T HN 0.581 nan 8.240 nan 0.000 0.441 244 I N 1.982 122.647 120.570 0.157 0.000 2.686 244 I HA 0.764 4.934 4.170 -0.000 0.000 0.295 244 I C -1.528 174.672 176.117 0.137 0.000 1.114 244 I CA -0.996 60.370 61.300 0.110 0.000 1.038 244 I CB 1.457 39.377 38.000 -0.134 0.000 1.238 244 I HN 0.754 nan 8.210 nan 0.000 0.420 245 A N 7.889 130.700 122.820 -0.015 0.000 2.335 245 A HA 0.799 5.119 4.320 -0.000 0.000 0.304 245 A C -2.867 174.590 177.584 -0.212 0.000 1.118 245 A CA -1.635 50.223 52.037 -0.299 0.000 0.757 245 A CB 1.120 19.531 19.000 -0.982 0.000 1.188 245 A HN 0.411 nan 8.150 nan 0.000 0.460 246 P HA 0.316 nan 4.420 nan 0.000 0.269 246 P C -0.552 176.551 177.300 -0.328 0.000 1.215 246 P CA 0.394 63.321 63.100 -0.289 0.000 0.780 246 P CB 0.454 31.882 31.700 -0.454 0.000 0.898 247 M N 1.409 120.767 119.600 -0.403 0.000 2.327 247 M HA 0.268 4.748 4.480 -0.000 0.000 0.298 247 M C -0.474 175.591 176.300 -0.392 0.000 1.065 247 M CA -0.542 54.551 55.300 -0.344 0.000 0.916 247 M CB 1.692 34.089 32.600 -0.339 0.000 1.630 247 M HN 0.359 nan 8.290 nan 0.000 0.442 248 C N 2.164 121.206 119.300 -0.431 0.000 4.300 248 C HA -0.118 4.342 4.460 -0.000 0.000 0.304 248 C C 0.926 175.702 174.990 -0.357 0.000 1.367 248 C CA 0.247 58.797 59.018 -0.780 0.000 2.032 248 C CB -3.056 24.069 27.740 -1.025 0.000 1.285 248 C HN 0.950 nan 8.230 nan 0.000 0.737 249 A N 0.729 123.455 122.820 -0.157 0.000 2.444 249 A HA 0.503 4.823 4.320 -0.000 0.000 0.273 249 A C 0.295 177.694 177.584 -0.308 0.000 1.136 249 A CA 0.509 52.414 52.037 -0.219 0.000 0.799 249 A CB 0.335 19.323 19.000 -0.021 0.000 1.081 249 A HN 0.720 nan 8.150 nan 0.000 0.509 250 E N 0.749 120.625 120.200 -0.539 0.000 2.256 250 E HA 0.610 4.960 4.350 -0.000 0.000 0.267 250 E C -1.768 174.337 176.600 -0.824 0.000 0.892 250 E CA -0.401 55.713 56.400 -0.477 0.000 0.775 250 E CB 1.889 31.466 29.700 -0.205 0.000 1.207 250 E HN 0.659 nan 8.360 nan 0.000 0.420 251 Y N 0.542 120.728 120.300 -0.189 0.000 2.492 251 Y HA 0.449 4.998 4.550 -0.000 0.000 0.346 251 Y C -0.014 175.798 175.900 -0.148 0.000 0.997 251 Y CA -0.946 56.962 58.100 -0.319 0.000 1.025 251 Y CB 1.917 39.842 38.460 -0.892 0.000 1.263 251 Y HN 0.377 nan 8.280 nan 0.000 0.454 252 N N 0.042 118.854 118.700 0.186 0.000 2.455 252 N HA 0.510 5.250 4.740 -0.000 0.000 0.278 252 N C -0.526 175.202 175.510 0.364 0.000 1.291 252 N CA -0.198 52.998 53.050 0.245 0.000 0.780 252 N CB 2.417 40.971 38.487 0.111 0.000 1.520 252 N HN 0.869 nan 8.380 nan 0.000 0.486 253 G N 0.957 109.942 108.800 0.308 0.000 2.473 253 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.289 253 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.289 253 G C -0.526 174.493 174.900 0.198 0.000 1.084 253 G CA -0.237 45.037 45.100 0.290 0.000 1.215 253 G HN 0.392 nan 8.290 nan 0.000 0.527 254 L N 1.260 122.531 121.223 0.081 0.000 2.367 254 L HA 0.904 5.244 4.340 -0.000 0.000 0.275 254 L C 0.524 177.375 176.870 -0.030 0.000 1.129 254 L CA -0.129 54.627 54.840 -0.140 0.000 0.839 254 L CB 0.595 42.571 42.059 -0.138 0.000 1.133 254 L HN 0.908 nan 8.230 nan 0.000 0.453 255 R N 3.617 124.111 120.500 -0.011 0.000 2.907 255 R HA 0.529 4.869 4.340 -0.000 0.000 0.266 255 R C -1.341 175.022 176.300 0.105 0.000 1.031 255 R CA -0.832 55.293 56.100 0.043 0.000 0.904 255 R CB -0.116 30.204 30.300 0.034 0.000 1.358 255 R HN 0.560 nan 8.270 nan 0.000 0.438 256 L N 0.008 121.275 121.223 0.073 0.000 2.540 256 L HA 0.603 4.943 4.340 -0.000 0.000 0.276 256 L C 0.405 177.243 176.870 -0.053 0.000 1.212 256 L CA -0.499 54.380 54.840 0.065 0.000 0.893 256 L CB 0.171 42.243 42.059 0.023 0.000 1.138 256 L HN 0.817 nan 8.230 nan 0.000 0.491 257 A N 3.642 126.287 122.820 -0.293 0.000 2.587 257 A HA -0.018 4.302 4.320 -0.000 0.000 0.233 257 A C -0.343 177.102 177.584 -0.233 0.000 1.049 257 A CA 0.010 51.667 52.037 -0.633 0.000 0.754 257 A CB -0.226 18.140 19.000 -1.057 0.000 0.977 257 A HN 0.830 nan 8.150 nan 0.000 0.509 258 Y N 2.235 122.373 120.300 -0.270 0.000 2.359 258 Y HA 0.314 4.864 4.550 -0.000 0.000 0.334 258 Y C 0.221 175.970 175.900 -0.252 0.000 1.058 258 Y CA -0.449 57.523 58.100 -0.213 0.000 1.244 258 Y CB 0.747 39.090 38.460 -0.194 0.000 1.187 258 Y HN 0.635 nan 8.280 nan 0.000 0.510 259 Q N 6.567 125.875 119.800 -0.820 0.000 2.307 259 Q HA 0.098 4.438 4.340 -0.000 0.000 0.261 259 Q C -0.247 175.079 176.000 -1.124 0.000 1.051 259 Q CA 0.108 55.474 55.803 -0.728 0.000 0.911 259 Q CB 0.849 29.323 28.738 -0.440 0.000 1.227 259 Q HN 0.862 nan 8.270 nan 0.000 0.418 260 Q N 0.000 119.345 119.800 -0.759 0.000 2.315 260 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 260 Q CA 0.000 55.507 55.803 -0.493 0.000 1.022 260 Q CB 0.000 28.625 28.738 -0.189 0.000 1.108 260 Q HN 0.000 nan 8.270 nan 0.000 0.481