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 2vn9_1_B DATA FIRST_RESID -1 DATA SEQUENCE SMXXXXXXXX XXTDEYQLFE ELGKGAFSVV RRCMKIPTGQ EYAAKIINTK DATA SEQUENCE KLSARDHQKL EREARICRLL KHPNIVRLHD SISEEGFHYL VFDLVTGGEL DATA SEQUENCE FEDIVAREYY SEADASHCIQ QILESVNHCH LNGIVHRDLK PENLLLASKS DATA SEQUENCE KGAAVKLADF GLAIEVQGDQ QAWFGFAGTP GYLSPEVLRK DPYGKPVDMW DATA SEQUENCE ACGVILYILL VGYPPFWDED QHRLYQQIKA GAYDFPSPEW DTVTPEAKDL DATA SEQUENCE INKMLTINPA KRITASEALK HPWICQRSTV ASMMHRQETV DCLKKFNARR DATA SEQUENCE KLKGAILTTM L 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.573 174.600 -0.045 0.000 1.055 -1 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 -1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 12 D N 1.814 122.169 120.400 -0.077 0.000 2.249 12 D HA 0.149 4.788 4.640 -0.003 0.000 0.205 12 D C 1.730 177.967 176.300 -0.105 0.000 0.962 12 D CA 0.865 54.821 54.000 -0.074 0.000 0.860 12 D CB 0.268 41.034 40.800 -0.057 0.000 0.955 12 D HN 0.604 nan 8.370 nan 0.000 0.505 13 E N -1.438 118.690 120.200 -0.120 0.000 2.340 13 E HA 0.101 4.449 4.350 -0.003 0.000 0.198 13 E C -0.317 175.980 176.600 -0.506 0.000 0.961 13 E CA 0.236 56.477 56.400 -0.263 0.000 0.905 13 E CB 0.616 30.207 29.700 -0.181 0.000 0.884 13 E HN 0.189 nan 8.360 nan 0.000 0.491 14 Y N -0.271 119.958 120.300 -0.118 0.000 2.581 14 Y HA 0.372 4.920 4.550 -0.003 0.000 0.345 14 Y C -0.663 175.145 175.900 -0.154 0.000 1.036 14 Y CA -1.019 57.018 58.100 -0.106 0.000 1.042 14 Y CB 1.847 40.232 38.460 -0.125 0.000 1.289 14 Y HN -0.278 nan 8.280 nan 0.000 0.471 15 Q N 1.871 121.677 119.800 0.010 0.000 2.325 15 Q HA 0.764 5.102 4.340 -0.003 0.000 0.270 15 Q C -1.450 174.269 176.000 -0.468 0.000 1.020 15 Q CA -0.681 54.973 55.803 -0.247 0.000 0.785 15 Q CB 1.469 30.049 28.738 -0.264 0.000 1.259 15 Q HN 0.842 nan 8.270 nan 0.000 0.452 16 L N 3.584 124.526 121.223 -0.469 0.000 2.349 16 L HA 0.609 4.947 4.340 -0.003 0.000 0.275 16 L C -0.828 175.652 176.870 -0.650 0.000 1.115 16 L CA 0.095 54.716 54.840 -0.364 0.000 0.820 16 L CB -0.342 41.608 42.059 -0.180 0.000 1.135 16 L HN 0.812 nan 8.230 nan 0.000 0.445 17 F N 0.243 120.218 119.950 0.043 0.000 3.084 17 F HA 0.572 5.097 4.527 -0.003 0.000 0.232 17 F C 1.047 176.868 175.800 0.035 0.000 1.511 17 F CA -0.176 57.845 58.000 0.034 0.000 0.942 17 F CB 0.224 39.244 39.000 0.035 0.000 1.935 17 F HN 0.732 nan 8.300 nan 0.000 0.403 18 E N 1.744 122.111 120.200 0.278 0.000 2.374 18 E HA 0.038 4.386 4.350 -0.003 0.000 0.260 18 E C -0.845 175.828 176.600 0.121 0.000 1.101 18 E CA -0.339 56.152 56.400 0.152 0.000 0.907 18 E CB 0.822 30.591 29.700 0.115 0.000 1.014 18 E HN 0.563 nan 8.360 nan 0.000 0.427 19 E N 1.601 121.854 120.200 0.088 0.000 2.324 19 E HA 0.066 4.414 4.350 -0.003 0.000 0.271 19 E C 0.483 177.125 176.600 0.070 0.000 1.028 19 E CA -0.187 56.259 56.400 0.077 0.000 0.890 19 E CB 0.512 30.249 29.700 0.062 0.000 1.004 19 E HN 0.563 nan 8.360 nan 0.000 0.431 20 L N 3.398 124.665 121.223 0.073 0.000 2.145 20 L HA 0.314 4.652 4.340 -0.003 0.000 0.201 20 L C 1.243 178.142 176.870 0.047 0.000 1.075 20 L CA 0.725 55.601 54.840 0.061 0.000 0.773 20 L CB -0.046 42.054 42.059 0.069 0.000 0.936 20 L HN 0.671 nan 8.230 nan 0.000 0.451 21 G N -1.121 107.709 108.800 0.049 0.000 2.650 21 G HA2 0.468 4.426 3.960 -0.003 0.000 0.310 21 G HA3 0.468 4.426 3.960 -0.003 0.000 0.310 21 G C -1.621 173.303 174.900 0.041 0.000 1.270 21 G CA -0.483 44.639 45.100 0.037 0.000 0.810 21 G HN -0.135 nan 8.290 nan 0.000 0.493 22 K N -1.610 118.809 120.400 0.031 0.000 2.430 22 K HA 0.712 5.030 4.320 -0.003 0.000 0.268 22 K C -0.332 176.281 176.600 0.023 0.000 1.043 22 K CA -0.495 55.812 56.287 0.033 0.000 0.899 22 K CB 2.397 34.916 32.500 0.031 0.000 1.472 22 K HN 0.883 nan 8.250 nan 0.000 0.451 23 G N -0.819 107.996 108.800 0.024 0.000 3.086 23 G HA2 0.513 4.471 3.960 -0.003 0.000 0.282 23 G HA3 0.513 4.471 3.960 -0.003 0.000 0.282 23 G C -0.470 174.440 174.900 0.016 0.000 1.343 23 G CA -0.224 44.884 45.100 0.014 0.000 0.895 23 G HN 0.496 nan 8.290 nan 0.000 0.557 24 A N -2.264 120.563 122.820 0.011 0.000 2.235 24 A HA 0.517 4.835 4.320 -0.003 0.000 0.208 24 A C 0.854 178.446 177.584 0.014 0.000 1.172 24 A CA 1.779 53.823 52.037 0.012 0.000 0.786 24 A CB -0.944 18.062 19.000 0.009 0.000 0.804 24 A HN 1.996 nan 8.150 nan 0.000 0.479 25 F N -0.776 119.184 119.950 0.016 0.000 2.762 25 F HA 0.503 5.028 4.527 -0.003 0.000 0.318 25 F C 0.003 175.819 175.800 0.026 0.000 1.249 25 F CA 0.088 58.099 58.000 0.017 0.000 0.919 25 F CB -0.917 38.086 39.000 0.005 0.000 1.512 25 F HN 0.747 nan 8.300 nan 0.000 0.492 26 S N 0.055 115.777 115.700 0.037 0.000 2.533 26 S HA 0.810 5.278 4.470 -0.003 0.000 0.271 26 S C -1.317 173.320 174.600 0.061 0.000 1.143 26 S CA -0.397 57.836 58.200 0.053 0.000 0.891 26 S CB 1.468 64.701 63.200 0.054 0.000 1.105 26 S HN 1.272 nan 8.310 nan 0.000 0.468 27 V N 2.408 122.368 119.914 0.077 0.000 2.630 27 V HA 0.651 4.769 4.120 -0.003 0.000 0.305 27 V C -0.440 175.709 176.094 0.093 0.000 1.046 27 V CA -0.694 61.653 62.300 0.077 0.000 0.934 27 V CB 1.796 33.667 31.823 0.080 0.000 1.003 27 V HN 0.845 nan 8.190 nan 0.000 0.451 28 V N 5.206 125.173 119.914 0.088 0.000 2.378 28 V HA 0.542 4.660 4.120 -0.003 0.000 0.288 28 V C -0.030 176.128 176.094 0.108 0.000 1.016 28 V CA -0.664 61.702 62.300 0.109 0.000 0.840 28 V CB 1.404 33.284 31.823 0.095 0.000 0.994 28 V HN 0.830 nan 8.190 nan 0.000 0.431 29 R N 3.047 123.622 120.500 0.125 0.000 2.637 29 R HA 0.583 4.921 4.340 -0.003 0.000 0.291 29 R C -0.162 176.231 176.300 0.155 0.000 0.963 29 R CA -0.947 55.228 56.100 0.125 0.000 0.901 29 R CB 2.406 32.769 30.300 0.104 0.000 1.160 29 R HN 0.633 nan 8.270 nan 0.000 0.457 30 R N 1.504 122.110 120.500 0.177 0.000 2.643 30 R HA 0.193 4.531 4.340 -0.003 0.000 0.270 30 R C -0.531 175.954 176.300 0.309 0.000 1.061 30 R CA 0.058 56.290 56.100 0.220 0.000 1.107 30 R CB 0.363 30.779 30.300 0.193 0.000 0.999 30 R HN 0.847 nan 8.270 nan 0.000 0.460 31 C N 2.235 121.735 119.300 0.333 0.000 3.241 31 C HA 0.679 5.137 4.460 -0.003 0.000 0.312 31 C C -0.816 174.446 174.990 0.454 0.000 1.350 31 C CA -1.173 58.063 59.018 0.363 0.000 1.415 31 C CB 1.614 29.476 27.740 0.203 0.000 1.770 31 C HN 0.775 nan 8.230 nan 0.000 0.466 32 M N 2.178 122.066 119.600 0.480 0.000 2.259 32 M HA 0.406 4.885 4.480 -0.003 0.000 0.304 32 M C -0.494 175.993 176.300 0.311 0.000 1.019 32 M CA -0.322 55.226 55.300 0.414 0.000 0.922 32 M CB 2.114 34.981 32.600 0.446 0.000 1.600 32 M HN 0.848 nan 8.290 nan 0.000 0.433 33 K N 3.003 123.560 120.400 0.261 0.000 2.451 33 K HA 0.300 4.618 4.320 -0.003 0.000 0.280 33 K C -0.927 175.613 176.600 -0.100 0.000 1.020 33 K CA 0.165 56.377 56.287 -0.125 0.000 1.008 33 K CB 0.493 32.968 32.500 -0.042 0.000 0.917 33 K HN 0.574 nan 8.250 nan 0.000 0.478 34 I N 7.155 127.604 120.570 -0.201 0.000 2.428 34 I HA 0.143 4.312 4.170 -0.003 0.000 0.289 34 I C -1.285 174.760 176.117 -0.120 0.000 1.019 34 I CA -1.706 59.525 61.300 -0.115 0.000 1.351 34 I CB 1.392 39.327 38.000 -0.109 0.000 1.412 34 I HN 0.644 nan 8.210 nan 0.000 0.513 35 P HA 0.059 nan 4.420 nan 0.000 0.274 35 P C 1.079 178.368 177.300 -0.017 0.000 1.352 35 P CA 0.139 63.219 63.100 -0.034 0.000 0.947 35 P CB 0.080 31.763 31.700 -0.029 0.000 1.437 36 T N -3.897 110.644 114.554 -0.021 0.000 2.995 36 T HA 0.112 4.460 4.350 -0.003 0.000 0.269 36 T C 1.645 176.348 174.700 0.006 0.000 1.091 36 T CA 1.275 63.371 62.100 -0.006 0.000 1.128 36 T CB -1.122 67.746 68.868 -0.001 0.000 0.891 36 T HN 0.211 nan 8.240 nan 0.000 0.492 37 G N 0.872 109.685 108.800 0.023 0.000 2.143 37 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.249 37 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.249 37 G C -0.131 174.780 174.900 0.018 0.000 0.981 37 G CA 0.125 45.244 45.100 0.031 0.000 0.665 37 G HN 0.701 nan 8.290 nan 0.000 0.528 38 Q N 0.625 120.441 119.800 0.027 0.000 2.313 38 Q HA 0.336 4.674 4.340 -0.003 0.000 0.266 38 Q C 0.254 176.181 176.000 -0.122 0.000 0.989 38 Q CA 0.230 55.998 55.803 -0.059 0.000 0.890 38 Q CB 0.762 29.494 28.738 -0.010 0.000 1.200 38 Q HN 0.638 nan 8.270 nan 0.000 0.396 39 E N 1.986 121.998 120.200 -0.312 0.000 2.277 39 E HA 0.406 4.754 4.350 -0.003 0.000 0.274 39 E C -1.098 175.141 176.600 -0.603 0.000 1.022 39 E CA -0.164 56.090 56.400 -0.242 0.000 0.853 39 E CB 0.960 30.580 29.700 -0.133 0.000 1.086 39 E HN 0.410 nan 8.360 nan 0.000 0.397 40 Y N -0.726 119.660 120.300 0.142 0.000 2.705 40 Y HA 0.508 5.056 4.550 -0.003 0.000 0.332 40 Y C -0.734 175.255 175.900 0.148 0.000 1.221 40 Y CA -1.248 56.938 58.100 0.144 0.000 1.059 40 Y CB 1.746 40.289 38.460 0.138 0.000 1.298 40 Y HN 0.547 nan 8.280 nan 0.000 0.459 41 A N 0.974 124.008 122.820 0.356 0.000 2.287 41 A HA 0.815 5.133 4.320 -0.003 0.000 0.317 41 A C -0.965 176.791 177.584 0.287 0.000 1.220 41 A CA -0.417 51.785 52.037 0.276 0.000 0.835 41 A CB 0.085 19.231 19.000 0.244 0.000 1.180 41 A HN 0.806 nan 8.150 nan 0.000 0.500 42 A N 3.034 125.979 122.820 0.208 0.000 2.249 42 A HA 0.564 4.882 4.320 -0.003 0.000 0.314 42 A C 0.123 177.840 177.584 0.223 0.000 1.290 42 A CA -0.553 51.589 52.037 0.174 0.000 0.893 42 A CB 0.256 19.314 19.000 0.096 0.000 1.165 42 A HN 0.783 nan 8.150 nan 0.000 0.530 43 K N 3.491 124.057 120.400 0.277 0.000 2.276 43 K HA 0.500 4.818 4.320 -0.003 0.000 0.285 43 K C -1.125 175.579 176.600 0.174 0.000 1.062 43 K CA -0.153 56.278 56.287 0.241 0.000 0.918 43 K CB 0.274 32.980 32.500 0.343 0.000 1.055 43 K HN 0.677 nan 8.250 nan 0.000 0.477 44 I N 6.291 126.934 120.570 0.122 0.000 2.355 44 I HA 0.265 4.434 4.170 -0.003 0.000 0.288 44 I C -0.662 175.487 176.117 0.054 0.000 0.999 44 I CA -0.890 60.428 61.300 0.030 0.000 1.163 44 I CB 1.284 39.320 38.000 0.059 0.000 1.316 44 I HN 0.445 nan 8.210 nan 0.000 0.454 45 I N 5.944 126.524 120.570 0.015 0.000 2.354 45 I HA 0.227 4.395 4.170 -0.003 0.000 0.286 45 I C 0.285 176.392 176.117 -0.017 0.000 1.007 45 I CA -0.363 60.948 61.300 0.018 0.000 1.167 45 I CB 0.921 38.914 38.000 -0.012 0.000 1.320 45 I HN 0.476 nan 8.210 nan 0.000 0.458 46 N N 4.227 122.894 118.700 -0.055 0.000 2.416 46 N HA 0.009 4.747 4.740 -0.003 0.000 0.265 46 N C 0.919 176.283 175.510 -0.243 0.000 1.195 46 N CA 0.314 53.159 53.050 -0.342 0.000 0.943 46 N CB 0.942 39.277 38.487 -0.255 0.000 1.115 46 N HN 0.770 nan 8.380 nan 0.000 0.481 47 T N -0.493 113.896 114.554 -0.274 0.000 3.069 47 T HA 0.069 4.417 4.350 -0.003 0.000 0.252 47 T C 1.607 176.239 174.700 -0.114 0.000 1.053 47 T CA -0.145 61.896 62.100 -0.098 0.000 0.964 47 T CB 0.164 69.062 68.868 0.050 0.000 1.005 47 T HN 0.199 nan 8.240 nan 0.000 0.532 48 K N 1.368 121.646 120.400 -0.204 0.000 2.063 48 K HA 0.042 4.360 4.320 -0.003 0.000 0.208 48 K C 2.768 179.316 176.600 -0.087 0.000 1.048 48 K CA 1.871 58.069 56.287 -0.147 0.000 0.928 48 K CB -0.872 31.526 32.500 -0.171 0.000 0.713 48 K HN 0.790 nan 8.250 nan 0.000 0.442 49 K N 0.202 120.555 120.400 -0.078 0.000 2.374 49 K HA 0.348 4.666 4.320 -0.003 0.000 0.196 49 K C 0.757 177.340 176.600 -0.028 0.000 1.023 49 K CA 0.176 56.436 56.287 -0.045 0.000 1.103 49 K CB -0.358 32.118 32.500 -0.039 0.000 0.848 49 K HN 0.274 nan 8.250 nan 0.000 0.528 50 L N 2.696 123.906 121.223 -0.022 0.000 2.426 50 L HA 0.144 4.482 4.340 -0.003 0.000 0.271 50 L C 1.062 177.939 176.870 0.011 0.000 1.169 50 L CA -0.527 54.316 54.840 0.006 0.000 0.836 50 L CB 1.308 43.392 42.059 0.042 0.000 1.112 50 L HN 0.502 nan 8.230 nan 0.000 0.465 51 S N 1.870 117.579 115.700 0.016 0.000 2.593 51 S HA 0.223 4.691 4.470 -0.003 0.000 0.269 51 S C 1.126 175.748 174.600 0.037 0.000 1.334 51 S CA -0.204 58.006 58.200 0.016 0.000 1.015 51 S CB 1.527 64.735 63.200 0.014 0.000 0.912 51 S HN 0.710 nan 8.310 nan 0.000 0.541 52 A N 1.899 124.733 122.820 0.023 0.000 1.917 52 A HA -0.180 4.138 4.320 -0.003 0.000 0.219 52 A C 2.299 179.919 177.584 0.060 0.000 1.182 52 A CA 1.890 53.947 52.037 0.035 0.000 0.633 52 A CB -0.955 18.051 19.000 0.010 0.000 0.819 52 A HN 0.961 nan 8.150 nan 0.000 0.448 53 R N -0.557 119.966 120.500 0.038 0.000 2.083 53 R HA -0.181 4.157 4.340 -0.003 0.000 0.237 53 R C 1.511 177.832 176.300 0.035 0.000 1.137 53 R CA 1.955 58.075 56.100 0.035 0.000 0.951 53 R CB -0.340 29.975 30.300 0.025 0.000 0.851 53 R HN 0.494 nan 8.270 nan 0.000 0.434 54 D N -0.803 119.618 120.400 0.035 0.000 2.144 54 D HA -0.178 4.460 4.640 -0.003 0.000 0.200 54 D C 1.792 178.099 176.300 0.011 0.000 0.978 54 D CA 0.993 55.003 54.000 0.018 0.000 0.833 54 D CB -0.400 40.408 40.800 0.014 0.000 0.961 54 D HN 0.391 nan 8.370 nan 0.000 0.470 55 H N 1.103 120.152 119.070 -0.034 0.000 2.387 55 H HA -0.039 4.515 4.556 -0.003 0.000 0.299 55 H C 1.683 176.981 175.328 -0.049 0.000 1.090 55 H CA 1.223 57.241 56.048 -0.049 0.000 1.332 55 H CB 0.397 30.133 29.762 -0.042 0.000 1.386 55 H HN 0.241 nan 8.280 nan 0.000 0.516 56 Q N 0.227 120.071 119.800 0.073 0.000 2.226 56 Q HA -0.104 4.234 4.340 -0.003 0.000 0.204 56 Q C 2.235 178.219 176.000 -0.028 0.000 0.975 56 Q CA 1.004 56.827 55.803 0.033 0.000 0.866 56 Q CB 0.214 28.981 28.738 0.047 0.000 0.915 56 Q HN 0.445 nan 8.270 nan 0.000 0.440 57 K N 0.173 120.546 120.400 -0.045 0.000 2.103 57 K HA -0.115 4.203 4.320 -0.003 0.000 0.204 57 K C 2.011 178.548 176.600 -0.105 0.000 1.052 57 K CA 0.656 56.913 56.287 -0.052 0.000 0.945 57 K CB -0.131 32.348 32.500 -0.035 0.000 0.722 57 K HN 0.095 nan 8.250 nan 0.000 0.443 58 L N 2.385 123.488 121.223 -0.200 0.000 2.012 58 L HA -0.191 4.147 4.340 -0.003 0.000 0.210 58 L C 1.839 178.532 176.870 -0.295 0.000 1.073 58 L CA 1.855 56.511 54.840 -0.307 0.000 0.748 58 L CB -0.406 41.322 42.059 -0.552 0.000 0.891 58 L HN 0.134 nan 8.230 nan 0.000 0.431 59 E N -0.744 119.288 120.200 -0.279 0.000 2.085 59 E HA -0.293 4.055 4.350 -0.003 0.000 0.194 59 E C 2.316 178.867 176.600 -0.082 0.000 0.994 59 E CA 1.462 57.772 56.400 -0.150 0.000 0.801 59 E CB -0.266 29.410 29.700 -0.041 0.000 0.743 59 E HN 0.452 nan 8.360 nan 0.000 0.453 60 R N 1.185 121.649 120.500 -0.061 0.000 2.070 60 R HA -0.214 4.124 4.340 -0.003 0.000 0.233 60 R C 2.323 178.609 176.300 -0.024 0.000 1.137 60 R CA 1.887 57.970 56.100 -0.027 0.000 0.945 60 R CB -0.132 30.162 30.300 -0.011 0.000 0.845 60 R HN 0.173 nan 8.270 nan 0.000 0.430 61 E N -0.086 120.098 120.200 -0.027 0.000 2.058 61 E HA -0.216 4.132 4.350 -0.003 0.000 0.194 61 E C 1.812 178.413 176.600 0.001 0.000 0.997 61 E CA 1.323 57.732 56.400 0.014 0.000 0.801 61 E CB -0.175 29.544 29.700 0.031 0.000 0.746 61 E HN 0.473 nan 8.360 nan 0.000 0.450 62 A N 1.748 124.540 122.820 -0.046 0.000 1.883 62 A HA -0.260 4.059 4.320 -0.003 0.000 0.217 62 A C 2.270 179.826 177.584 -0.046 0.000 1.186 62 A CA 1.927 53.933 52.037 -0.051 0.000 0.624 62 A CB -0.749 18.208 19.000 -0.071 0.000 0.822 62 A HN 0.333 nan 8.150 nan 0.000 0.444 63 R N -0.405 120.072 120.500 -0.039 0.000 2.073 63 R HA -0.093 4.245 4.340 -0.003 0.000 0.234 63 R C 2.011 178.283 176.300 -0.047 0.000 1.134 63 R CA 1.855 57.936 56.100 -0.032 0.000 0.952 63 R CB -0.424 29.865 30.300 -0.019 0.000 0.850 63 R HN 0.532 nan 8.270 nan 0.000 0.433 64 I N 0.181 120.720 120.570 -0.052 0.000 2.179 64 I HA -0.361 3.807 4.170 -0.003 0.000 0.242 64 I C 2.433 178.446 176.117 -0.173 0.000 1.088 64 I CA 1.155 62.404 61.300 -0.085 0.000 1.357 64 I CB -0.183 37.786 38.000 -0.051 0.000 1.051 64 I HN 0.375 nan 8.210 nan 0.000 0.409 65 C N 0.042 119.242 119.300 -0.165 0.000 2.440 65 C HA -0.141 4.317 4.460 -0.003 0.000 0.278 65 C C 2.921 177.827 174.990 -0.140 0.000 1.295 65 C CA 0.775 59.677 59.018 -0.193 0.000 1.738 65 C CB -1.160 26.564 27.740 -0.026 0.000 1.987 65 C HN 0.451 nan 8.230 nan 0.000 0.492 66 R N 0.442 120.879 120.500 -0.106 0.000 2.120 66 R HA -0.136 4.202 4.340 -0.003 0.000 0.234 66 R C 2.010 178.271 176.300 -0.066 0.000 1.123 66 R CA 1.267 57.315 56.100 -0.086 0.000 0.975 66 R CB -0.394 29.870 30.300 -0.060 0.000 0.866 66 R HN 0.423 nan 8.270 nan 0.000 0.446 67 L N 0.766 121.949 121.223 -0.066 0.000 2.093 67 L HA 0.050 4.388 4.340 -0.003 0.000 0.208 67 L C 0.172 177.033 176.870 -0.015 0.000 1.085 67 L CA 1.465 56.281 54.840 -0.041 0.000 0.755 67 L CB -0.072 41.958 42.059 -0.048 0.000 0.904 67 L HN 0.089 nan 8.230 nan 0.000 0.435 68 L N 0.884 122.076 121.223 -0.051 0.000 2.265 68 L HA 0.301 4.639 4.340 -0.003 0.000 0.288 68 L C 0.015 176.906 176.870 0.035 0.000 1.058 68 L CA -0.015 54.837 54.840 0.020 0.000 0.809 68 L CB 0.690 42.682 42.059 -0.112 0.000 1.179 68 L HN 0.002 nan 8.230 nan 0.000 0.429 69 K N 3.903 124.373 120.400 0.117 0.000 2.705 69 K HA 0.364 4.682 4.320 -0.003 0.000 0.238 69 K C -1.541 175.028 176.600 -0.052 0.000 0.996 69 K CA -0.547 55.761 56.287 0.035 0.000 1.007 69 K CB 0.748 33.272 32.500 0.040 0.000 1.206 69 K HN 0.598 nan 8.250 nan 0.000 0.488 70 H N 3.394 122.349 119.070 -0.192 0.000 3.038 70 H HA 0.205 4.759 4.556 -0.003 0.000 0.362 70 H C -2.381 172.873 175.328 -0.124 0.000 1.167 70 H CA -1.471 54.398 56.048 -0.298 0.000 1.197 70 H CB 2.417 31.881 29.762 -0.497 0.000 1.840 70 H HN 0.270 nan 8.280 nan 0.000 0.540 71 P HA -0.102 nan 4.420 nan 0.000 0.217 71 P C -0.010 177.297 177.300 0.013 0.000 1.148 71 P CA 1.487 64.471 63.100 -0.194 0.000 0.834 71 P CB 0.239 31.761 31.700 -0.296 0.000 0.783 72 N N -1.236 117.604 118.700 0.233 0.000 2.321 72 N HA 0.241 4.979 4.740 -0.003 0.000 0.242 72 N C -0.230 175.394 175.510 0.191 0.000 1.141 72 N CA -0.062 53.117 53.050 0.214 0.000 0.864 72 N CB 0.187 38.800 38.487 0.209 0.000 1.100 72 N HN 0.138 nan 8.380 nan 0.000 0.510 73 I N 0.579 121.264 120.570 0.192 0.000 2.533 73 I HA 0.245 4.413 4.170 -0.003 0.000 0.290 73 I C -0.309 175.903 176.117 0.158 0.000 1.056 73 I CA -1.235 60.178 61.300 0.189 0.000 1.057 73 I CB 2.432 40.547 38.000 0.192 0.000 1.240 73 I HN -0.233 nan 8.210 nan 0.000 0.423 74 V N 5.427 125.442 119.914 0.168 0.000 2.458 74 V HA 0.018 4.136 4.120 -0.003 0.000 0.287 74 V C 0.575 176.805 176.094 0.226 0.000 1.009 74 V CA 0.061 62.459 62.300 0.164 0.000 1.091 74 V CB 0.038 31.908 31.823 0.079 0.000 0.960 74 V HN 0.599 nan 8.190 nan 0.000 0.476 75 R N 4.844 125.450 120.500 0.178 0.000 2.347 75 R HA 0.314 4.652 4.340 -0.003 0.000 0.304 75 R C -0.743 175.570 176.300 0.022 0.000 1.072 75 R CA -0.375 55.739 56.100 0.023 0.000 0.980 75 R CB 0.508 30.728 30.300 -0.134 0.000 0.986 75 R HN 0.619 nan 8.270 nan 0.000 0.448 76 L N 5.184 126.363 121.223 -0.073 0.000 2.319 76 L HA 0.212 4.551 4.340 -0.003 0.000 0.280 76 L C 0.306 176.928 176.870 -0.413 0.000 1.099 76 L CA 0.509 55.139 54.840 -0.349 0.000 0.828 76 L CB 0.725 42.535 42.059 -0.416 0.000 1.150 76 L HN 0.765 nan 8.230 nan 0.000 0.442 77 H N 2.583 121.533 119.070 -0.200 0.000 2.654 77 H HA 0.343 4.898 4.556 -0.003 0.000 0.264 77 H C -0.463 174.761 175.328 -0.173 0.000 0.954 77 H CA 0.057 56.006 56.048 -0.166 0.000 1.199 77 H CB 0.875 30.499 29.762 -0.231 0.000 1.446 77 H HN 0.574 nan 8.280 nan 0.000 0.516 78 D N -0.281 120.035 120.400 -0.140 0.000 2.787 78 D HA 0.039 4.677 4.640 -0.003 0.000 0.215 78 D C -1.143 175.064 176.300 -0.156 0.000 1.246 78 D CA -0.162 53.770 54.000 -0.114 0.000 0.798 78 D CB 2.437 43.183 40.800 -0.090 0.000 1.649 78 D HN -0.097 nan 8.370 nan 0.000 0.507 79 S N 3.057 118.713 115.700 -0.074 0.000 2.667 79 S HA 0.600 5.068 4.470 -0.003 0.000 0.304 79 S C -0.598 173.960 174.600 -0.071 0.000 1.135 79 S CA -0.579 57.622 58.200 0.002 0.000 1.125 79 S CB -0.013 63.251 63.200 0.107 0.000 0.996 79 S HN 0.323 nan 8.310 nan 0.000 0.474 80 I N 3.868 124.323 120.570 -0.192 0.000 2.354 80 I HA 0.348 4.516 4.170 -0.003 0.000 0.292 80 I C 0.268 176.116 176.117 -0.448 0.000 0.989 80 I CA -0.582 60.606 61.300 -0.186 0.000 1.188 80 I CB 1.923 39.896 38.000 -0.046 0.000 1.342 80 I HN 0.556 nan 8.210 nan 0.000 0.457 81 S N 6.866 122.391 115.700 -0.292 0.000 2.429 81 S HA 0.436 4.905 4.470 -0.003 0.000 0.302 81 S C -0.395 174.227 174.600 0.036 0.000 1.115 81 S CA -0.540 57.559 58.200 -0.168 0.000 1.095 81 S CB 0.799 64.019 63.200 0.034 0.000 0.987 81 S HN 0.532 nan 8.310 nan 0.000 0.474 82 E N 2.725 123.004 120.200 0.132 0.000 2.412 82 E HA 0.292 4.640 4.350 -0.003 0.000 0.255 82 E C -0.933 175.758 176.600 0.151 0.000 0.933 82 E CA -0.884 55.618 56.400 0.171 0.000 0.823 82 E CB 0.681 30.551 29.700 0.283 0.000 1.352 82 E HN 0.795 nan 8.360 nan 0.000 0.406 83 E N -0.011 120.273 120.200 0.140 0.000 2.029 83 E HA 0.293 4.641 4.350 -0.003 0.000 0.276 83 E C 0.408 177.066 176.600 0.096 0.000 1.163 83 E CA 0.576 57.033 56.400 0.094 0.000 0.909 83 E CB -0.474 29.272 29.700 0.076 0.000 1.046 83 E HN 0.746 nan 8.360 nan 0.000 0.406 84 G N 3.859 112.657 108.800 -0.003 0.000 2.194 84 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.236 84 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.236 84 G C -0.184 174.400 174.900 -0.527 0.000 0.987 84 G CA -0.215 44.758 45.100 -0.211 0.000 0.635 84 G HN 0.495 nan 8.290 nan 0.000 0.520 85 F N -0.025 119.916 119.950 -0.015 0.000 2.588 85 F HA 0.623 5.149 4.527 -0.003 0.000 0.318 85 F C -0.133 175.531 175.800 -0.228 0.000 1.155 85 F CA -0.964 56.932 58.000 -0.172 0.000 0.967 85 F CB 1.951 40.807 39.000 -0.240 0.000 1.236 85 F HN 0.160 nan 8.300 nan 0.000 0.455 86 H N 2.104 121.056 119.070 -0.197 0.000 2.492 86 H HA 0.601 5.155 4.556 -0.003 0.000 0.345 86 H C -1.655 173.460 175.328 -0.355 0.000 1.136 86 H CA -0.682 55.273 56.048 -0.157 0.000 1.202 86 H CB 1.269 31.006 29.762 -0.042 0.000 1.524 86 H HN 0.513 nan 8.280 nan 0.000 0.506 87 Y N 4.164 124.462 120.300 -0.004 0.000 2.350 87 Y HA 0.326 4.874 4.550 -0.003 0.000 0.338 87 Y C -0.735 175.156 175.900 -0.015 0.000 0.961 87 Y CA -0.863 57.236 58.100 -0.001 0.000 1.100 87 Y CB 1.396 39.791 38.460 -0.108 0.000 1.179 87 Y HN 0.361 nan 8.280 nan 0.000 0.454 88 L N 4.992 126.286 121.223 0.118 0.000 2.295 88 L HA 0.491 4.829 4.340 -0.003 0.000 0.281 88 L C -0.905 175.812 176.870 -0.256 0.000 1.018 88 L CA -0.922 53.845 54.840 -0.122 0.000 0.841 88 L CB 1.001 43.010 42.059 -0.085 0.000 1.218 88 L HN 0.389 nan 8.230 nan 0.000 0.424 89 V N 3.899 123.597 119.914 -0.359 0.000 2.385 89 V HA 0.345 4.463 4.120 -0.003 0.000 0.269 89 V C -0.086 175.842 176.094 -0.276 0.000 1.043 89 V CA -0.070 62.049 62.300 -0.301 0.000 0.906 89 V CB 0.637 32.125 31.823 -0.558 0.000 0.995 89 V HN 0.369 nan 8.190 nan 0.000 0.467 90 F N 1.261 121.281 119.950 0.117 0.000 2.523 90 F HA 0.458 4.983 4.527 -0.003 0.000 0.329 90 F C 0.720 176.765 175.800 0.408 0.000 1.061 90 F CA -1.034 57.089 58.000 0.206 0.000 0.967 90 F CB 1.119 40.208 39.000 0.148 0.000 1.218 90 F HN 0.372 nan 8.300 nan 0.000 0.480 91 D N 1.773 122.588 120.400 0.691 0.000 2.525 91 D HA 0.033 4.671 4.640 -0.003 0.000 0.235 91 D C -0.426 176.084 176.300 0.350 0.000 1.137 91 D CA 0.271 54.602 54.000 0.551 0.000 0.868 91 D CB 0.703 41.755 40.800 0.421 0.000 1.180 91 D HN 0.203 nan 8.370 nan 0.000 0.465 92 L N 3.907 125.266 121.223 0.226 0.000 2.331 92 L HA 0.281 4.619 4.340 -0.003 0.000 0.278 92 L C -0.544 176.380 176.870 0.090 0.000 1.106 92 L CA -0.409 54.510 54.840 0.132 0.000 0.824 92 L CB 1.132 43.226 42.059 0.059 0.000 1.142 92 L HN 0.189 nan 8.230 nan 0.000 0.443 93 V N 1.765 121.725 119.914 0.076 0.000 2.540 93 V HA 0.655 4.773 4.120 -0.003 0.000 0.302 93 V C 0.370 176.487 176.094 0.039 0.000 1.035 93 V CA 0.314 62.647 62.300 0.054 0.000 0.873 93 V CB 1.153 33.008 31.823 0.053 0.000 0.992 93 V HN 0.887 nan 8.190 nan 0.000 0.428 94 T N -0.161 114.410 114.554 0.029 0.000 3.084 94 T HA 0.290 4.638 4.350 -0.003 0.000 0.270 94 T C 1.303 176.016 174.700 0.020 0.000 1.008 94 T CA 0.686 62.799 62.100 0.021 0.000 0.900 94 T CB 0.426 69.301 68.868 0.012 0.000 1.084 94 T HN 1.098 nan 8.240 nan 0.000 0.538 95 G N 0.722 109.536 108.800 0.025 0.000 3.042 95 G HA2 0.501 4.460 3.960 -0.003 0.000 0.212 95 G HA3 0.501 4.460 3.960 -0.003 0.000 0.212 95 G C 1.013 175.929 174.900 0.028 0.000 1.166 95 G CA 0.068 45.184 45.100 0.025 0.000 0.767 95 G HN 1.002 nan 8.290 nan 0.000 0.546 96 G N 0.194 109.010 108.800 0.027 0.000 2.697 96 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.240 96 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.240 96 G C -0.263 174.659 174.900 0.037 0.000 1.346 96 G CA -0.330 44.787 45.100 0.028 0.000 0.887 96 G HN 0.463 nan 8.290 nan 0.000 0.569 97 E N -0.067 120.159 120.200 0.043 0.000 2.384 97 E HA 0.247 4.596 4.350 -0.003 0.000 0.266 97 E C 1.586 178.254 176.600 0.113 0.000 1.012 97 E CA -0.128 56.313 56.400 0.068 0.000 0.901 97 E CB 1.126 30.865 29.700 0.065 0.000 0.967 97 E HN 0.610 nan 8.360 nan 0.000 0.435 98 L N 4.283 125.598 121.223 0.153 0.000 2.043 98 L HA -0.237 4.101 4.340 -0.003 0.000 0.212 98 L C 1.525 178.510 176.870 0.193 0.000 1.075 98 L CA 1.898 56.843 54.840 0.174 0.000 0.752 98 L CB -0.380 41.814 42.059 0.225 0.000 0.891 98 L HN 0.584 nan 8.230 nan 0.000 0.432 99 F N 0.318 120.272 119.950 0.008 0.000 2.171 99 F HA -0.126 4.399 4.527 -0.003 0.000 0.300 99 F C 2.537 178.330 175.800 -0.012 0.000 1.090 99 F CA 1.397 59.405 58.000 0.013 0.000 1.293 99 F CB -0.583 38.474 39.000 0.096 0.000 1.013 99 F HN 0.206 nan 8.300 nan 0.000 0.486 100 E N -0.222 120.079 120.200 0.170 0.000 2.107 100 E HA -0.219 4.130 4.350 -0.003 0.000 0.191 100 E C 1.778 178.389 176.600 0.017 0.000 0.982 100 E CA 1.370 57.815 56.400 0.075 0.000 0.809 100 E CB -0.605 29.132 29.700 0.062 0.000 0.756 100 E HN 0.427 nan 8.360 nan 0.000 0.459 101 D N 0.781 121.189 120.400 0.015 0.000 2.144 101 D HA -0.111 4.527 4.640 -0.003 0.000 0.199 101 D C 2.001 178.254 176.300 -0.078 0.000 0.984 101 D CA 0.790 54.780 54.000 -0.017 0.000 0.834 101 D CB -0.076 40.725 40.800 0.001 0.000 0.955 101 D HN 0.074 nan 8.370 nan 0.000 0.465 102 I N 0.176 120.649 120.570 -0.162 0.000 2.208 102 I HA -0.248 3.920 4.170 -0.003 0.000 0.245 102 I C 2.425 178.363 176.117 -0.298 0.000 1.097 102 I CA 1.114 62.198 61.300 -0.360 0.000 1.363 102 I CB -0.331 37.253 38.000 -0.693 0.000 1.051 102 I HN 0.116 nan 8.210 nan 0.000 0.413 103 V N -1.152 118.648 119.914 -0.189 0.000 2.759 103 V HA -0.057 4.062 4.120 -0.003 0.000 0.256 103 V C 2.161 178.227 176.094 -0.046 0.000 1.080 103 V CA 1.552 63.789 62.300 -0.105 0.000 1.101 103 V CB -1.019 30.775 31.823 -0.048 0.000 0.698 103 V HN 0.336 nan 8.190 nan 0.000 0.477 104 A N -0.030 122.767 122.820 -0.039 0.000 2.275 104 A HA 0.301 4.620 4.320 -0.003 0.000 0.212 104 A C 1.329 178.911 177.584 -0.004 0.000 1.201 104 A CA -0.297 51.732 52.037 -0.013 0.000 0.843 104 A CB -0.273 18.722 19.000 -0.008 0.000 0.873 104 A HN 0.620 nan 8.150 nan 0.000 0.492 105 R N 0.466 120.961 120.500 -0.009 0.000 2.490 105 R HA 0.239 4.578 4.340 -0.003 0.000 0.280 105 R C 0.266 176.605 176.300 0.064 0.000 1.077 105 R CA -0.133 55.983 56.100 0.026 0.000 1.065 105 R CB 0.616 30.937 30.300 0.034 0.000 1.003 105 R HN 0.444 nan 8.270 nan 0.000 0.470 106 E N 1.046 121.274 120.200 0.046 0.000 2.152 106 E HA -0.151 4.198 4.350 -0.003 0.000 0.192 106 E C -0.228 176.338 176.600 -0.056 0.000 0.983 106 E CA 1.052 57.451 56.400 -0.002 0.000 0.818 106 E CB 0.141 29.825 29.700 -0.027 0.000 0.758 106 E HN 0.347 nan 8.360 nan 0.000 0.467 107 Y N 0.009 120.256 120.300 -0.089 0.000 2.373 107 Y HA 0.368 4.916 4.550 -0.003 0.000 0.336 107 Y C -1.900 174.143 175.900 0.238 0.000 0.979 107 Y CA -2.185 55.880 58.100 -0.059 0.000 1.080 107 Y CB 0.960 39.364 38.460 -0.093 0.000 1.190 107 Y HN -0.129 nan 8.280 nan 0.000 0.446 108 Y N 5.517 126.032 120.300 0.358 0.000 2.307 108 Y HA 0.584 5.132 4.550 -0.003 0.000 0.323 108 Y C -1.134 174.736 175.900 -0.050 0.000 1.100 108 Y CA -0.602 57.485 58.100 -0.021 0.000 1.140 108 Y CB 1.186 39.649 38.460 0.005 0.000 1.159 108 Y HN 0.631 nan 8.280 nan 0.000 0.436 109 S N 2.631 117.921 115.700 -0.684 0.000 2.751 109 S HA 0.464 4.932 4.470 -0.003 0.000 0.310 109 S C 0.586 174.811 174.600 -0.625 0.000 1.128 109 S CA -0.684 57.208 58.200 -0.514 0.000 0.931 109 S CB 1.835 64.859 63.200 -0.294 0.000 1.177 109 S HN 0.724 nan 8.310 nan 0.000 0.530 110 E N 0.456 120.463 120.200 -0.321 0.000 2.085 110 E HA -0.147 4.202 4.350 -0.003 0.000 0.194 110 E C 2.270 178.701 176.600 -0.282 0.000 0.994 110 E CA 1.279 57.605 56.400 -0.122 0.000 0.801 110 E CB -0.499 29.302 29.700 0.169 0.000 0.743 110 E HN 0.720 nan 8.360 nan 0.000 0.453 111 A N 1.798 124.423 122.820 -0.326 0.000 1.940 111 A HA -0.259 4.060 4.320 -0.003 0.000 0.219 111 A C 1.744 179.127 177.584 -0.335 0.000 1.176 111 A CA 1.895 53.713 52.037 -0.366 0.000 0.631 111 A CB -0.395 18.441 19.000 -0.273 0.000 0.814 111 A HN 0.163 nan 8.150 nan 0.000 0.446 112 D N 0.033 120.217 120.400 -0.360 0.000 2.097 112 D HA -0.050 4.589 4.640 -0.003 0.000 0.197 112 D C 2.280 178.520 176.300 -0.100 0.000 0.984 112 D CA 1.487 55.343 54.000 -0.240 0.000 0.826 112 D CB -0.466 40.182 40.800 -0.254 0.000 0.973 112 D HN 0.442 nan 8.370 nan 0.000 0.460 113 A N 0.851 123.557 122.820 -0.189 0.000 1.933 113 A HA -0.177 4.142 4.320 -0.003 0.000 0.218 113 A C 2.356 179.943 177.584 0.004 0.000 1.175 113 A CA 1.983 54.032 52.037 0.020 0.000 0.628 113 A CB -0.631 18.410 19.000 0.068 0.000 0.814 113 A HN 0.209 nan 8.150 nan 0.000 0.444 114 S N -1.266 114.227 115.700 -0.346 0.000 2.368 114 S HA -0.259 4.209 4.470 -0.003 0.000 0.225 114 S C 1.982 176.451 174.600 -0.218 0.000 1.030 114 S CA 1.881 59.704 58.200 -0.628 0.000 0.999 114 S CB -0.518 61.946 63.200 -1.227 0.000 0.844 114 S HN 0.814 nan 8.310 nan 0.000 0.459 115 H N -0.024 118.906 119.070 -0.233 0.000 2.352 115 H HA -0.067 4.487 4.556 -0.003 0.000 0.299 115 H C 2.252 177.547 175.328 -0.053 0.000 1.097 115 H CA 2.242 58.211 56.048 -0.131 0.000 1.311 115 H CB -0.703 28.986 29.762 -0.123 0.000 1.377 115 H HN 0.484 nan 8.280 nan 0.000 0.504 116 C N 0.164 119.475 119.300 0.017 0.000 2.473 116 C HA -0.088 4.370 4.460 -0.003 0.000 0.279 116 C C 2.835 177.829 174.990 0.007 0.000 1.250 116 C CA 0.666 59.695 59.018 0.019 0.000 1.713 116 C CB -0.860 26.938 27.740 0.096 0.000 2.066 116 C HN 0.607 nan 8.230 nan 0.000 0.474 117 I N 1.088 121.691 120.570 0.054 0.000 2.264 117 I HA -0.233 3.935 4.170 -0.003 0.000 0.248 117 I C 2.614 178.748 176.117 0.028 0.000 1.111 117 I CA 1.555 62.903 61.300 0.080 0.000 1.382 117 I CB -1.444 36.670 38.000 0.190 0.000 1.060 117 I HN 0.584 nan 8.210 nan 0.000 0.418 118 Q N 0.669 120.454 119.800 -0.026 0.000 2.050 118 Q HA -0.252 4.086 4.340 -0.003 0.000 0.202 118 Q C 2.226 178.193 176.000 -0.055 0.000 0.980 118 Q CA 1.759 57.535 55.803 -0.046 0.000 0.840 118 Q CB 0.039 28.720 28.738 -0.096 0.000 0.898 118 Q HN 0.549 nan 8.270 nan 0.000 0.424 119 Q N 0.071 119.809 119.800 -0.103 0.000 2.096 119 Q HA -0.169 4.169 4.340 -0.003 0.000 0.204 119 Q C 2.152 178.140 176.000 -0.020 0.000 0.982 119 Q CA 1.633 57.398 55.803 -0.063 0.000 0.850 119 Q CB -0.131 28.547 28.738 -0.100 0.000 0.901 119 Q HN 0.470 nan 8.270 nan 0.000 0.422 120 I N 0.494 121.052 120.570 -0.020 0.000 2.179 120 I HA -0.308 3.860 4.170 -0.003 0.000 0.242 120 I C 2.164 178.253 176.117 -0.046 0.000 1.088 120 I CA 1.118 62.403 61.300 -0.025 0.000 1.357 120 I CB -0.264 37.734 38.000 -0.003 0.000 1.051 120 I HN 0.212 nan 8.210 nan 0.000 0.409 121 L N 0.190 121.397 121.223 -0.027 0.000 2.046 121 L HA -0.207 4.131 4.340 -0.003 0.000 0.208 121 L C 2.679 179.515 176.870 -0.058 0.000 1.077 121 L CA 1.229 56.048 54.840 -0.034 0.000 0.747 121 L CB -0.618 41.445 42.059 0.006 0.000 0.896 121 L HN 0.263 nan 8.230 nan 0.000 0.432 122 E N -0.009 120.169 120.200 -0.038 0.000 2.110 122 E HA -0.190 4.158 4.350 -0.003 0.000 0.193 122 E C 2.369 178.815 176.600 -0.258 0.000 0.988 122 E CA 1.662 58.033 56.400 -0.047 0.000 0.804 122 E CB -0.207 29.551 29.700 0.097 0.000 0.745 122 E HN 0.591 nan 8.360 nan 0.000 0.458 123 S N 0.518 116.084 115.700 -0.223 0.000 2.368 123 S HA -0.088 4.380 4.470 -0.003 0.000 0.224 123 S C 2.314 176.814 174.600 -0.167 0.000 1.029 123 S CA 1.099 59.142 58.200 -0.261 0.000 0.988 123 S CB -0.631 62.525 63.200 -0.074 0.000 0.838 123 S HN 0.044 nan 8.310 nan 0.000 0.462 124 V N 3.170 122.974 119.914 -0.183 0.000 2.295 124 V HA -0.168 3.951 4.120 -0.003 0.000 0.246 124 V C 2.786 178.614 176.094 -0.443 0.000 1.049 124 V CA 2.226 64.335 62.300 -0.317 0.000 1.024 124 V CB -1.331 30.308 31.823 -0.307 0.000 0.648 124 V HN 0.605 nan 8.190 nan 0.000 0.447 125 N N -0.221 118.328 118.700 -0.252 0.000 2.120 125 N HA -0.230 4.508 4.740 -0.003 0.000 0.188 125 N C 1.835 177.309 175.510 -0.060 0.000 1.024 125 N CA 1.950 54.924 53.050 -0.128 0.000 0.852 125 N CB -0.289 38.175 38.487 -0.038 0.000 1.003 125 N HN 0.648 nan 8.380 nan 0.000 0.424 126 H N -0.780 118.175 119.070 -0.193 0.000 2.321 126 H HA 0.002 4.556 4.556 -0.003 0.000 0.300 126 H C 1.985 177.281 175.328 -0.052 0.000 1.087 126 H CA 2.014 57.977 56.048 -0.141 0.000 1.319 126 H CB -0.578 28.990 29.762 -0.323 0.000 1.379 126 H HN 0.292 nan 8.280 nan 0.000 0.501 127 C N 0.006 119.317 119.300 0.018 0.000 2.388 127 C HA -0.215 4.243 4.460 -0.003 0.000 0.277 127 C C 2.544 177.600 174.990 0.110 0.000 1.210 127 C CA 1.652 60.718 59.018 0.080 0.000 1.743 127 C CB -1.240 26.603 27.740 0.172 0.000 2.047 127 C HN 0.728 nan 8.230 nan 0.000 0.458 128 H N -0.233 118.836 119.070 -0.001 0.000 2.389 128 H HA -0.070 4.484 4.556 -0.003 0.000 0.299 128 H C 2.189 177.494 175.328 -0.038 0.000 1.081 128 H CA 0.987 57.030 56.048 -0.008 0.000 1.345 128 H CB -0.187 29.581 29.762 0.010 0.000 1.393 128 H HN 0.413 nan 8.280 nan 0.000 0.520 129 L N 0.718 121.972 121.223 0.051 0.000 2.187 129 L HA -0.182 4.156 4.340 -0.003 0.000 0.213 129 L C 1.343 178.169 176.870 -0.074 0.000 1.100 129 L CA 0.894 55.715 54.840 -0.032 0.000 0.765 129 L CB -0.140 41.863 42.059 -0.093 0.000 0.904 129 L HN 0.386 nan 8.230 nan 0.000 0.437 130 N N -0.054 118.583 118.700 -0.104 0.000 2.276 130 N HA 0.074 4.812 4.740 -0.003 0.000 0.212 130 N C 0.989 176.479 175.510 -0.033 0.000 1.127 130 N CA 0.825 53.817 53.050 -0.096 0.000 0.834 130 N CB 0.843 39.233 38.487 -0.161 0.000 1.014 130 N HN 0.347 nan 8.380 nan 0.000 0.491 131 G N 1.442 110.238 108.800 -0.007 0.000 2.221 131 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.265 131 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.265 131 G C -0.119 174.781 174.900 0.001 0.000 1.041 131 G CA 0.051 45.148 45.100 -0.005 0.000 0.807 131 G HN 0.332 nan 8.290 nan 0.000 0.502 132 I N -0.057 120.544 120.570 0.052 0.000 2.406 132 I HA 0.481 4.649 4.170 -0.003 0.000 0.290 132 I C 0.131 176.349 176.117 0.167 0.000 0.999 132 I CA -1.170 60.181 61.300 0.085 0.000 1.124 132 I CB 2.234 40.303 38.000 0.116 0.000 1.289 132 I HN -0.089 nan 8.210 nan 0.000 0.441 133 V N 5.392 125.343 119.914 0.062 0.000 2.384 133 V HA 0.173 4.291 4.120 -0.003 0.000 0.287 133 V C 0.957 177.119 176.094 0.114 0.000 1.020 133 V CA -0.514 61.846 62.300 0.100 0.000 0.850 133 V CB 1.189 32.970 31.823 -0.070 0.000 0.987 133 V HN 0.777 nan 8.190 nan 0.000 0.436 134 H N 5.509 124.621 119.070 0.069 0.000 2.326 134 H HA -0.025 4.529 4.556 -0.003 0.000 0.301 134 H C 1.459 176.734 175.328 -0.087 0.000 1.081 134 H CA 2.016 58.027 56.048 -0.062 0.000 1.334 134 H CB 0.354 30.001 29.762 -0.192 0.000 1.385 134 H HN 0.730 nan 8.280 nan 0.000 0.504 135 R N -0.551 120.036 120.500 0.146 0.000 3.977 135 R HA -0.184 4.154 4.340 -0.003 0.000 0.428 135 R C -0.530 175.809 176.300 0.065 0.000 1.079 135 R CA 1.159 57.294 56.100 0.060 0.000 1.269 135 R CB -1.618 28.680 30.300 -0.004 0.000 1.856 135 R HN 0.314 nan 8.270 nan 0.000 0.551 136 D N 0.291 120.844 120.400 0.255 0.000 3.078 136 D HA 0.240 4.878 4.640 -0.003 0.000 0.363 136 D C -0.543 175.723 176.300 -0.056 0.000 1.391 136 D CA -0.229 53.815 54.000 0.074 0.000 0.754 136 D CB 0.339 41.145 40.800 0.010 0.000 1.238 136 D HN 0.082 nan 8.370 nan 0.000 0.500 137 L N 2.040 123.146 121.223 -0.196 0.000 2.534 137 L HA 0.179 4.517 4.340 -0.003 0.000 0.271 137 L C 0.651 177.254 176.870 -0.444 0.000 1.178 137 L CA 0.743 55.348 54.840 -0.392 0.000 0.907 137 L CB 0.052 41.947 42.059 -0.274 0.000 1.164 137 L HN 0.148 nan 8.230 nan 0.000 0.482 138 K N 2.440 122.546 120.400 -0.491 0.000 2.642 138 K HA 0.366 4.684 4.320 -0.003 0.000 0.290 138 K C -2.844 173.476 176.600 -0.466 0.000 1.006 138 K CA -1.483 54.394 56.287 -0.683 0.000 0.869 138 K CB 1.177 33.121 32.500 -0.925 0.000 1.499 138 K HN -0.130 nan 8.250 nan 0.000 0.403 139 P HA -0.175 nan 4.420 nan 0.000 0.217 139 P C 0.423 177.530 177.300 -0.322 0.000 1.148 139 P CA 1.457 64.163 63.100 -0.656 0.000 0.828 139 P CB 0.143 31.244 31.700 -0.999 0.000 0.783 140 E N -1.132 118.915 120.200 -0.255 0.000 2.265 140 E HA -0.111 4.237 4.350 -0.003 0.000 0.196 140 E C 0.948 177.466 176.600 -0.136 0.000 0.996 140 E CA 0.836 57.142 56.400 -0.157 0.000 0.832 140 E CB -0.616 29.005 29.700 -0.131 0.000 0.756 140 E HN 0.267 nan 8.360 nan 0.000 0.491 141 N N -0.349 118.245 118.700 -0.175 0.000 2.214 141 N HA 0.139 4.877 4.740 -0.003 0.000 0.214 141 N C -0.743 174.681 175.510 -0.143 0.000 1.132 141 N CA 0.106 53.061 53.050 -0.158 0.000 0.856 141 N CB 0.759 39.124 38.487 -0.202 0.000 1.020 141 N HN 0.086 nan 8.380 nan 0.000 0.509 142 L N 1.588 122.747 121.223 -0.107 0.000 2.353 142 L HA 0.497 4.835 4.340 -0.003 0.000 0.270 142 L C -0.759 176.116 176.870 0.008 0.000 1.003 142 L CA -0.340 54.475 54.840 -0.042 0.000 0.862 142 L CB 1.108 43.161 42.059 -0.009 0.000 1.221 142 L HN -0.230 nan 8.230 nan 0.000 0.430 143 L N 3.566 124.796 121.223 0.012 0.000 2.342 143 L HA 0.593 4.932 4.340 -0.003 0.000 0.271 143 L C -0.449 176.445 176.870 0.040 0.000 1.008 143 L CA -0.807 54.048 54.840 0.025 0.000 0.818 143 L CB 2.392 44.457 42.059 0.009 0.000 1.296 143 L HN 0.395 nan 8.230 nan 0.000 0.427 144 L N 1.599 122.849 121.223 0.045 0.000 2.305 144 L HA 0.342 4.681 4.340 -0.003 0.000 0.281 144 L C 1.327 178.222 176.870 0.041 0.000 1.085 144 L CA -0.091 54.776 54.840 0.046 0.000 0.813 144 L CB 1.606 43.693 42.059 0.046 0.000 1.157 144 L HN 0.868 nan 8.230 nan 0.000 0.436 145 A N 2.492 125.338 122.820 0.044 0.000 1.978 145 A HA -0.082 4.236 4.320 -0.003 0.000 0.220 145 A C 1.074 178.679 177.584 0.035 0.000 1.170 145 A CA 1.788 53.852 52.037 0.045 0.000 0.636 145 A CB -0.292 18.736 19.000 0.047 0.000 0.810 145 A HN 0.781 nan 8.150 nan 0.000 0.448 146 S N -3.282 112.435 115.700 0.029 0.000 2.688 146 S HA 0.512 4.980 4.470 -0.003 0.000 0.275 146 S C -0.090 174.521 174.600 0.019 0.000 1.175 146 S CA -0.459 57.753 58.200 0.020 0.000 0.818 146 S CB 1.012 64.221 63.200 0.015 0.000 1.157 146 S HN 0.141 nan 8.310 nan 0.000 0.482 147 K N 0.664 121.072 120.400 0.013 0.000 2.487 147 K HA 0.187 4.506 4.320 -0.003 0.000 0.192 147 K C 0.679 177.284 176.600 0.009 0.000 1.027 147 K CA 0.178 56.472 56.287 0.011 0.000 1.054 147 K CB -0.001 32.503 32.500 0.006 0.000 0.824 147 K HN 0.501 nan 8.250 nan 0.000 0.510 148 S N 1.215 116.921 115.700 0.010 0.000 2.560 148 S HA 0.003 4.471 4.470 -0.003 0.000 0.284 148 S C 1.069 175.675 174.600 0.009 0.000 1.327 148 S CA -0.122 58.083 58.200 0.008 0.000 1.055 148 S CB 0.755 63.960 63.200 0.010 0.000 0.868 148 S HN 0.162 nan 8.310 nan 0.000 0.506 149 K N 3.069 123.470 120.400 0.002 0.000 2.160 149 K HA -0.125 4.194 4.320 -0.003 0.000 0.206 149 K C 1.673 178.272 176.600 -0.003 0.000 1.047 149 K CA 1.433 57.717 56.287 -0.005 0.000 0.930 149 K CB -0.379 32.113 32.500 -0.014 0.000 0.720 149 K HN 0.770 nan 8.250 nan 0.000 0.450 150 G N 0.008 108.810 108.800 0.004 0.000 3.233 150 G HA2 0.229 4.188 3.960 -0.003 0.000 0.227 150 G HA3 0.229 4.188 3.960 -0.003 0.000 0.227 150 G C -0.005 174.925 174.900 0.050 0.000 1.175 150 G CA -0.020 45.091 45.100 0.018 0.000 0.781 150 G HN 0.268 nan 8.290 nan 0.000 0.542 151 A N 0.466 123.314 122.820 0.046 0.000 2.477 151 A HA 0.653 4.972 4.320 -0.003 0.000 0.246 151 A C 0.939 178.564 177.584 0.068 0.000 1.078 151 A CA 0.265 52.331 52.037 0.049 0.000 0.770 151 A CB 0.303 19.327 19.000 0.039 0.000 1.011 151 A HN 0.949 nan 8.150 nan 0.000 0.494 152 A N 2.348 125.200 122.820 0.054 0.000 2.477 152 A HA 0.469 4.787 4.320 -0.003 0.000 0.246 152 A C 0.316 177.928 177.584 0.046 0.000 1.078 152 A CA -0.237 51.827 52.037 0.045 0.000 0.770 152 A CB -0.138 18.880 19.000 0.031 0.000 1.011 152 A HN 1.069 nan 8.150 nan 0.000 0.494 153 V N 3.565 123.502 119.914 0.038 0.000 2.555 153 V HA 0.191 4.309 4.120 -0.003 0.000 0.286 153 V C 0.450 176.570 176.094 0.043 0.000 1.044 153 V CA 0.233 62.559 62.300 0.042 0.000 1.026 153 V CB 0.662 32.509 31.823 0.039 0.000 0.981 153 V HN 0.859 nan 8.190 nan 0.000 0.480 154 K N 3.984 124.412 120.400 0.047 0.000 2.345 154 K HA 0.524 4.842 4.320 -0.003 0.000 0.255 154 K C -1.061 175.565 176.600 0.044 0.000 0.934 154 K CA -1.002 55.322 56.287 0.062 0.000 0.801 154 K CB 2.330 34.874 32.500 0.073 0.000 1.137 154 K HN 0.428 nan 8.250 nan 0.000 0.424 155 L N 2.728 123.989 121.223 0.062 0.000 2.367 155 L HA 0.378 4.717 4.340 -0.003 0.000 0.275 155 L C -0.590 176.346 176.870 0.110 0.000 1.129 155 L CA 0.600 55.456 54.840 0.028 0.000 0.839 155 L CB 0.620 42.706 42.059 0.044 0.000 1.133 155 L HN 0.830 nan 8.230 nan 0.000 0.453 156 A N 3.431 126.250 122.820 -0.001 0.000 2.437 156 A HA 0.632 4.951 4.320 -0.003 0.000 0.292 156 A C -0.560 176.994 177.584 -0.049 0.000 1.173 156 A CA -0.361 51.682 52.037 0.010 0.000 0.785 156 A CB 0.731 19.684 19.000 -0.077 0.000 1.351 156 A HN 0.759 nan 8.150 nan 0.000 0.431 157 D N -1.409 118.965 120.400 -0.043 0.000 4.201 157 D HA -0.150 4.488 4.640 -0.003 0.000 0.238 157 D C -0.857 175.303 176.300 -0.232 0.000 1.070 157 D CA 0.702 54.659 54.000 -0.071 0.000 1.208 157 D CB -0.941 39.807 40.800 -0.087 0.000 0.825 157 D HN 0.420 nan 8.370 nan 0.000 0.404 158 F N 0.810 120.696 119.950 -0.106 0.000 2.668 158 F HA 0.337 4.862 4.527 -0.003 0.000 0.297 158 F C 2.239 177.939 175.800 -0.167 0.000 1.124 158 F CA 0.181 58.059 58.000 -0.203 0.000 1.353 158 F CB 0.611 39.572 39.000 -0.065 0.000 0.992 158 F HN 0.389 nan 8.300 nan 0.000 0.524 159 G N -0.111 108.664 108.800 -0.040 0.000 2.470 159 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.220 159 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.220 159 G C 1.431 176.287 174.900 -0.073 0.000 1.121 159 G CA 0.625 45.703 45.100 -0.037 0.000 0.766 159 G HN 0.423 nan 8.290 nan 0.000 0.553 160 L N 0.161 121.291 121.223 -0.154 0.000 2.766 160 L HA 0.403 4.741 4.340 -0.003 0.000 0.242 160 L C 1.552 178.345 176.870 -0.128 0.000 1.136 160 L CA -0.479 54.285 54.840 -0.126 0.000 0.933 160 L CB 0.288 42.267 42.059 -0.133 0.000 1.241 160 L HN 0.200 nan 8.230 nan 0.000 0.522 161 A N 1.330 124.061 122.820 -0.147 0.000 2.425 161 A HA 0.455 4.773 4.320 -0.003 0.000 0.242 161 A C -0.054 177.504 177.584 -0.043 0.000 1.077 161 A CA -0.003 51.989 52.037 -0.075 0.000 0.781 161 A CB 0.059 19.131 19.000 0.121 0.000 1.020 161 A HN 0.322 nan 8.150 nan 0.000 0.494 162 I N -2.089 118.428 120.570 -0.088 0.000 3.002 162 I HA 0.678 4.846 4.170 -0.003 0.000 0.310 162 I C -0.546 175.479 176.117 -0.153 0.000 1.087 162 I CA -0.872 60.329 61.300 -0.166 0.000 1.017 162 I CB 2.197 39.933 38.000 -0.441 0.000 1.226 162 I HN 0.584 nan 8.210 nan 0.000 0.443 163 E N 2.843 122.972 120.200 -0.119 0.000 2.129 163 E HA 0.479 4.827 4.350 -0.003 0.000 0.268 163 E C -0.742 175.827 176.600 -0.052 0.000 0.900 163 E CA -0.856 55.510 56.400 -0.058 0.000 0.755 163 E CB 2.223 31.923 29.700 -0.000 0.000 1.117 163 E HN 0.583 nan 8.360 nan 0.000 0.410 164 V N -0.307 119.564 119.914 -0.072 0.000 2.834 164 V HA 0.731 4.849 4.120 -0.003 0.000 0.313 164 V C -0.054 176.062 176.094 0.036 0.000 1.060 164 V CA -0.814 61.490 62.300 0.007 0.000 0.989 164 V CB 1.275 33.057 31.823 -0.068 0.000 1.041 164 V HN 0.673 nan 8.190 nan 0.000 0.459 165 Q N 1.824 121.663 119.800 0.066 0.000 2.509 165 Q HA 0.642 4.981 4.340 -0.003 0.000 0.236 165 Q C 0.883 176.896 176.000 0.022 0.000 1.073 165 Q CA 0.476 56.302 55.803 0.038 0.000 0.867 165 Q CB 0.234 28.997 28.738 0.042 0.000 1.181 165 Q HN 2.702 nan 8.270 nan 0.000 0.526 166 G N 1.068 109.873 108.800 0.009 0.000 2.543 166 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.286 166 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.286 166 G C 0.284 175.180 174.900 -0.006 0.000 1.153 166 G CA 0.301 45.403 45.100 0.002 0.000 0.968 166 G HN 0.722 nan 8.290 nan 0.000 0.544 167 D N 1.293 121.690 120.400 -0.005 0.000 2.538 167 D HA 0.341 4.979 4.640 -0.003 0.000 0.231 167 D C 0.563 176.856 176.300 -0.012 0.000 1.229 167 D CA 0.279 54.271 54.000 -0.013 0.000 0.828 167 D CB 0.628 41.422 40.800 -0.010 0.000 1.035 167 D HN 0.341 nan 8.370 nan 0.000 0.495 168 Q N 1.172 120.970 119.800 -0.002 0.000 2.296 168 Q HA 0.142 4.480 4.340 -0.003 0.000 0.262 168 Q C 0.569 176.569 176.000 -0.000 0.000 0.981 168 Q CA -0.423 55.375 55.803 -0.009 0.000 0.905 168 Q CB 1.381 30.119 28.738 -0.001 0.000 1.186 168 Q HN 0.218 nan 8.270 nan 0.000 0.399 169 Q N 0.513 120.278 119.800 -0.058 0.000 2.256 169 Q HA 0.815 5.154 4.340 -0.003 0.000 0.232 169 Q C -0.420 175.426 176.000 -0.256 0.000 0.965 169 Q CA -0.399 55.341 55.803 -0.105 0.000 0.908 169 Q CB 1.526 30.149 28.738 -0.190 0.000 1.209 169 Q HN 0.814 nan 8.270 nan 0.000 0.489 170 A N 0.114 122.658 122.820 -0.460 0.000 2.586 170 A HA 0.467 4.786 4.320 -0.003 0.000 0.290 170 A C -1.688 175.347 177.584 -0.915 0.000 1.086 170 A CA -0.813 50.758 52.037 -0.778 0.000 0.665 170 A CB 0.849 19.192 19.000 -1.096 0.000 1.279 170 A HN 0.661 nan 8.150 nan 0.000 0.423 171 W N 2.344 123.300 121.300 -0.573 0.000 2.081 171 W HA 0.266 4.924 4.660 -0.003 0.000 0.433 171 W C -0.429 175.837 176.519 -0.421 0.000 0.876 171 W CA -0.034 57.091 57.345 -0.367 0.000 1.631 171 W CB -0.258 29.097 29.460 -0.175 0.000 1.757 171 W HN 0.662 nan 8.180 nan 0.000 0.298 172 F N 1.202 120.989 119.950 -0.270 0.000 2.748 172 F HA 0.158 4.684 4.527 -0.003 0.000 0.299 172 F C 1.730 177.606 175.800 0.126 0.000 1.154 172 F CA 1.155 59.090 58.000 -0.108 0.000 1.446 172 F CB -0.207 38.645 39.000 -0.246 0.000 1.112 172 F HN 0.287 nan 8.300 nan 0.000 0.584 173 G N -0.145 108.900 108.800 0.409 0.000 2.440 173 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.684 173 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.684 173 G C -1.431 173.719 174.900 0.418 0.000 1.309 173 G CA -1.277 44.043 45.100 0.367 0.000 0.931 173 G HN -0.070 nan 8.290 nan 0.000 0.612 174 F N 1.840 121.880 119.950 0.149 0.000 2.405 174 F HA 0.677 5.202 4.527 -0.003 0.000 0.358 174 F C 0.554 176.381 175.800 0.046 0.000 1.151 174 F CA 0.432 58.468 58.000 0.060 0.000 1.161 174 F CB 0.283 39.295 39.000 0.020 0.000 1.245 174 F HN 1.220 nan 8.300 nan 0.000 0.545 175 A N 3.898 126.552 122.820 -0.276 0.000 2.547 175 A HA 0.873 5.191 4.320 -0.003 0.000 0.297 175 A C -0.289 177.129 177.584 -0.277 0.000 1.056 175 A CA 0.003 51.920 52.037 -0.200 0.000 0.688 175 A CB 1.098 20.083 19.000 -0.024 0.000 1.282 175 A HN 1.491 nan 8.150 nan 0.000 0.400 176 G N -0.342 108.329 108.800 -0.215 0.000 2.320 176 G HA2 0.490 4.448 3.960 -0.003 0.000 0.274 176 G HA3 0.490 4.448 3.960 -0.003 0.000 0.274 176 G C -0.778 174.069 174.900 -0.088 0.000 1.324 176 G CA 0.027 45.038 45.100 -0.149 0.000 0.957 176 G HN 1.237 nan 8.290 nan 0.000 0.481 177 T N 2.548 117.108 114.554 0.009 0.000 2.779 177 T HA 0.568 4.916 4.350 -0.003 0.000 0.280 177 T C -1.564 173.258 174.700 0.203 0.000 0.987 177 T CA -0.848 61.330 62.100 0.130 0.000 0.966 177 T CB 2.313 71.313 68.868 0.221 0.000 0.933 177 T HN 0.224 nan 8.240 nan 0.000 0.442 178 P HA -0.162 nan 4.420 nan 0.000 0.217 178 P C 1.745 179.178 177.300 0.220 0.000 1.162 178 P CA 1.162 64.411 63.100 0.249 0.000 0.901 178 P CB -0.011 31.819 31.700 0.216 0.000 0.793 179 G N -2.445 106.441 108.800 0.144 0.000 2.470 179 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.220 179 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.220 179 G C 0.576 175.394 174.900 -0.138 0.000 1.121 179 G CA 0.613 45.699 45.100 -0.024 0.000 0.766 179 G HN 0.319 nan 8.290 nan 0.000 0.553 180 Y N -0.416 120.021 120.300 0.228 0.000 2.481 180 Y HA 0.446 4.994 4.550 -0.003 0.000 0.247 180 Y C 1.123 177.158 175.900 0.226 0.000 1.151 180 Y CA -0.949 57.298 58.100 0.245 0.000 1.238 180 Y CB 0.147 38.699 38.460 0.153 0.000 1.179 180 Y HN -0.079 nan 8.280 nan 0.000 0.524 181 L N 1.560 122.903 121.223 0.200 0.000 2.456 181 L HA 0.106 4.445 4.340 -0.003 0.000 0.272 181 L C 0.807 177.513 176.870 -0.274 0.000 1.189 181 L CA -0.211 54.595 54.840 -0.058 0.000 0.846 181 L CB 0.598 42.549 42.059 -0.180 0.000 1.111 181 L HN 0.197 nan 8.230 nan 0.000 0.475 182 S N 2.015 117.407 115.700 -0.513 0.000 2.632 182 S HA 0.349 4.817 4.470 -0.003 0.000 0.271 182 S C -1.974 172.115 174.600 -0.853 0.000 1.260 182 S CA -1.353 56.211 58.200 -1.060 0.000 1.010 182 S CB 1.407 64.195 63.200 -0.687 0.000 0.965 182 S HN 0.377 nan 8.310 nan 0.000 0.534 183 P HA -0.183 nan 4.420 nan 0.000 0.216 183 P C 1.658 178.729 177.300 -0.382 0.000 1.150 183 P CA 1.395 64.124 63.100 -0.619 0.000 0.843 183 P CB -0.037 31.299 31.700 -0.606 0.000 0.787 184 E N -0.229 119.762 120.200 -0.348 0.000 2.106 184 E HA -0.091 4.258 4.350 -0.003 0.000 0.192 184 E C 1.916 178.421 176.600 -0.159 0.000 0.984 184 E CA 1.215 57.498 56.400 -0.195 0.000 0.806 184 E CB -1.447 28.175 29.700 -0.130 0.000 0.750 184 E HN 0.081 nan 8.360 nan 0.000 0.458 185 V N 2.006 121.742 119.914 -0.298 0.000 2.295 185 V HA -0.237 3.881 4.120 -0.003 0.000 0.246 185 V C 2.730 178.789 176.094 -0.058 0.000 1.049 185 V CA 1.611 63.747 62.300 -0.274 0.000 1.024 185 V CB -0.578 30.928 31.823 -0.529 0.000 0.648 185 V HN 0.182 nan 8.190 nan 0.000 0.447 186 L N -0.621 120.505 121.223 -0.162 0.000 2.131 186 L HA -0.140 4.198 4.340 -0.003 0.000 0.210 186 L C 2.589 179.383 176.870 -0.127 0.000 1.092 186 L CA 1.447 56.197 54.840 -0.149 0.000 0.759 186 L CB -0.554 41.322 42.059 -0.304 0.000 0.903 186 L HN 0.200 nan 8.230 nan 0.000 0.435 187 R N 0.456 120.889 120.500 -0.111 0.000 2.316 187 R HA -0.057 4.282 4.340 -0.003 0.000 0.202 187 R C 0.281 176.587 176.300 0.010 0.000 1.029 187 R CA 0.152 56.214 56.100 -0.064 0.000 1.018 187 R CB -0.004 30.255 30.300 -0.068 0.000 0.888 187 R HN 0.197 nan 8.270 nan 0.000 0.471 188 K N 1.126 121.564 120.400 0.063 0.000 3.071 188 K HA -0.157 4.162 4.320 -0.003 0.000 0.265 188 K C -0.948 175.841 176.600 0.316 0.000 1.060 188 K CA 0.787 57.190 56.287 0.194 0.000 0.767 188 K CB -0.881 31.693 32.500 0.125 0.000 1.241 188 K HN 0.222 nan 8.250 nan 0.000 0.486 189 D N 0.388 120.879 120.400 0.152 0.000 2.340 189 D HA 0.271 4.909 4.640 -0.003 0.000 0.251 189 D C -2.199 173.861 176.300 -0.400 0.000 1.080 189 D CA -1.761 52.232 54.000 -0.011 0.000 0.971 189 D CB 0.742 41.509 40.800 -0.055 0.000 1.137 189 D HN -0.064 nan 8.370 nan 0.000 0.475 190 P HA 0.093 nan 4.420 nan 0.000 0.269 190 P C -0.981 176.113 177.300 -0.344 0.000 1.209 190 P CA 0.130 62.574 63.100 -1.094 0.000 0.776 190 P CB 0.221 31.167 31.700 -1.258 0.000 0.876 191 Y N -0.852 119.306 120.300 -0.235 0.000 2.689 191 Y HA 0.817 5.365 4.550 -0.003 0.000 0.333 191 Y C -0.071 175.871 175.900 0.070 0.000 1.190 191 Y CA -0.877 57.178 58.100 -0.076 0.000 1.063 191 Y CB 0.687 39.114 38.460 -0.056 0.000 1.294 191 Y HN 0.660 nan 8.280 nan 0.000 0.466 192 G N 0.588 109.524 108.800 0.228 0.000 2.899 192 G HA2 0.172 4.131 3.960 -0.003 0.000 0.137 192 G HA3 0.172 4.131 3.960 -0.003 0.000 0.137 192 G C -0.331 174.571 174.900 0.004 0.000 1.198 192 G CA -0.647 44.496 45.100 0.072 0.000 1.126 192 G HN 0.544 nan 8.290 nan 0.000 0.589 193 K N 0.871 121.172 120.400 -0.166 0.000 2.074 193 K HA -0.075 4.243 4.320 -0.003 0.000 0.209 193 K C -0.684 175.823 176.600 -0.155 0.000 1.048 193 K CA 2.080 58.108 56.287 -0.432 0.000 0.926 193 K CB -0.582 31.521 32.500 -0.662 0.000 0.713 193 K HN 0.130 nan 8.250 nan 0.000 0.444 194 P HA -0.185 nan 4.420 nan 0.000 0.218 194 P C 1.478 178.853 177.300 0.126 0.000 1.146 194 P CA 1.188 64.335 63.100 0.078 0.000 0.813 194 P CB -0.186 31.554 31.700 0.067 0.000 0.778 195 V N -2.362 117.603 119.914 0.086 0.000 2.469 195 V HA -0.228 3.890 4.120 -0.003 0.000 0.251 195 V C 1.689 177.872 176.094 0.149 0.000 1.064 195 V CA 2.252 64.590 62.300 0.062 0.000 1.066 195 V CB -1.403 30.375 31.823 -0.075 0.000 0.667 195 V HN 0.005 nan 8.190 nan 0.000 0.461 196 D N -0.102 120.404 120.400 0.177 0.000 2.224 196 D HA -0.016 4.623 4.640 -0.003 0.000 0.205 196 D C 2.165 178.573 176.300 0.180 0.000 0.965 196 D CA 1.252 55.368 54.000 0.194 0.000 0.852 196 D CB -0.095 40.884 40.800 0.299 0.000 0.947 196 D HN 0.387 nan 8.370 nan 0.000 0.494 197 M N -0.669 119.059 119.600 0.213 0.000 2.254 197 M HA -0.089 4.389 4.480 -0.003 0.000 0.265 197 M C 2.089 178.488 176.300 0.165 0.000 1.066 197 M CA 0.585 55.985 55.300 0.167 0.000 1.123 197 M CB -1.027 31.673 32.600 0.167 0.000 1.388 197 M HN 0.277 nan 8.290 nan 0.000 0.425 198 W N 1.561 122.890 121.300 0.047 0.000 2.355 198 W HA -0.183 4.476 4.660 -0.003 0.000 0.309 198 W C 2.176 178.738 176.519 0.072 0.000 1.206 198 W CA 2.315 59.686 57.345 0.043 0.000 1.284 198 W CB -0.344 29.125 29.460 0.014 0.000 1.145 198 W HN 0.251 nan 8.180 nan 0.000 0.502 199 A N 0.167 123.168 122.820 0.303 0.000 1.902 199 A HA -0.243 4.075 4.320 -0.003 0.000 0.217 199 A C 2.105 179.760 177.584 0.119 0.000 1.181 199 A CA 1.967 54.150 52.037 0.242 0.000 0.623 199 A CB -1.469 17.640 19.000 0.183 0.000 0.818 199 A HN 0.375 nan 8.150 nan 0.000 0.443 200 C N -0.973 118.366 119.300 0.064 0.000 2.422 200 C HA 0.033 4.491 4.460 -0.003 0.000 0.279 200 C C 2.944 177.930 174.990 -0.006 0.000 1.305 200 C CA 0.369 59.407 59.018 0.032 0.000 1.757 200 C CB -1.644 26.111 27.740 0.025 0.000 1.962 200 C HN 0.711 nan 8.230 nan 0.000 0.499 201 G N 0.648 109.391 108.800 -0.095 0.000 2.421 201 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.216 201 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.216 201 G C 1.664 176.455 174.900 -0.181 0.000 1.171 201 G CA 1.348 46.325 45.100 -0.205 0.000 0.775 201 G HN 0.391 nan 8.290 nan 0.000 0.543 202 V N 1.150 120.952 119.914 -0.186 0.000 2.295 202 V HA -0.174 3.945 4.120 -0.003 0.000 0.246 202 V C 2.786 178.936 176.094 0.095 0.000 1.049 202 V CA 1.634 63.887 62.300 -0.079 0.000 1.024 202 V CB -0.421 31.428 31.823 0.045 0.000 0.648 202 V HN 0.389 nan 8.190 nan 0.000 0.447 203 I N -0.627 120.047 120.570 0.174 0.000 2.179 203 I HA -0.232 3.936 4.170 -0.003 0.000 0.242 203 I C 2.409 178.650 176.117 0.208 0.000 1.088 203 I CA 1.291 62.743 61.300 0.253 0.000 1.357 203 I CB -0.393 37.732 38.000 0.207 0.000 1.051 203 I HN 0.305 nan 8.210 nan 0.000 0.409 204 L N 0.302 121.595 121.223 0.118 0.000 2.042 204 L HA -0.291 4.047 4.340 -0.003 0.000 0.210 204 L C 2.443 179.338 176.870 0.042 0.000 1.076 204 L CA 1.958 56.837 54.840 0.065 0.000 0.749 204 L CB -1.077 40.976 42.059 -0.010 0.000 0.893 204 L HN 0.238 nan 8.230 nan 0.000 0.432 205 Y N -0.094 120.171 120.300 -0.059 0.000 2.081 205 Y HA -0.304 4.244 4.550 -0.003 0.000 0.280 205 Y C 2.402 178.232 175.900 -0.116 0.000 1.163 205 Y CA 2.440 60.534 58.100 -0.011 0.000 1.135 205 Y CB -0.195 38.200 38.460 -0.109 0.000 0.970 205 Y HN 0.239 nan 8.280 nan 0.000 0.498 206 I N -0.298 120.329 120.570 0.095 0.000 2.286 206 I HA -0.325 3.843 4.170 -0.003 0.000 0.248 206 I C 2.277 178.292 176.117 -0.170 0.000 1.115 206 I CA 1.067 62.298 61.300 -0.116 0.000 1.392 206 I CB -0.425 37.480 38.000 -0.158 0.000 1.065 206 I HN 0.267 nan 8.210 nan 0.000 0.418 207 L N 0.081 121.262 121.223 -0.070 0.000 2.131 207 L HA -0.203 4.135 4.340 -0.003 0.000 0.210 207 L C 2.365 179.172 176.870 -0.106 0.000 1.092 207 L CA 1.268 56.037 54.840 -0.119 0.000 0.759 207 L CB -0.289 41.775 42.059 0.008 0.000 0.903 207 L HN 0.323 nan 8.230 nan 0.000 0.435 208 L N -1.162 119.913 121.223 -0.246 0.000 2.162 208 L HA -0.055 4.284 4.340 -0.003 0.000 0.205 208 L C 1.970 178.479 176.870 -0.601 0.000 1.086 208 L CA 0.700 55.288 54.840 -0.420 0.000 0.778 208 L CB -0.093 41.620 42.059 -0.576 0.000 0.928 208 L HN 0.213 nan 8.230 nan 0.000 0.446 209 V N -5.448 114.032 119.914 -0.723 0.000 3.502 209 V HA 0.522 4.640 4.120 -0.003 0.000 0.288 209 V C 1.219 177.010 176.094 -0.505 0.000 1.461 209 V CA 0.325 62.163 62.300 -0.770 0.000 1.029 209 V CB 0.234 31.308 31.823 -1.247 0.000 0.843 209 V HN 0.397 nan 8.190 nan 0.000 0.438 210 G N 0.894 109.445 108.800 -0.416 0.000 2.148 210 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.254 210 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.254 210 G C -0.128 174.667 174.900 -0.174 0.000 0.981 210 G CA 0.868 45.822 45.100 -0.244 0.000 0.670 210 G HN 1.554 nan 8.290 nan 0.000 0.528 211 Y N -2.063 118.135 120.300 -0.170 0.000 2.581 211 Y HA 0.839 5.388 4.550 -0.003 0.000 0.345 211 Y C -2.783 173.074 175.900 -0.072 0.000 1.036 211 Y CA -3.011 54.985 58.100 -0.174 0.000 1.042 211 Y CB 1.031 39.442 38.460 -0.083 0.000 1.289 211 Y HN 0.054 nan 8.280 nan 0.000 0.471 212 P HA 0.205 nan 4.420 nan 0.000 0.277 212 P C -2.318 174.955 177.300 -0.044 0.000 1.240 212 P CA -1.793 61.322 63.100 0.024 0.000 0.798 212 P CB 1.558 33.354 31.700 0.161 0.000 0.979 213 P HA -0.002 nan 4.420 nan 0.000 0.218 213 P C -0.100 176.724 177.300 -0.794 0.000 1.152 213 P CA 1.232 63.547 63.100 -1.309 0.000 0.826 213 P CB 0.120 30.549 31.700 -2.117 0.000 0.790 214 F N -0.093 119.829 119.950 -0.047 0.000 2.402 214 F HA 0.437 4.962 4.527 -0.003 0.000 0.355 214 F C 0.244 176.175 175.800 0.219 0.000 1.123 214 F CA -0.774 57.279 58.000 0.087 0.000 1.021 214 F CB 1.107 40.161 39.000 0.089 0.000 1.160 214 F HN -0.024 nan 8.300 nan 0.000 0.451 215 W N 5.760 127.151 121.300 0.151 0.000 3.132 215 W HA 0.373 5.032 4.660 -0.003 0.000 0.337 215 W C -2.224 174.343 176.519 0.079 0.000 1.082 215 W CA -0.531 56.877 57.345 0.106 0.000 1.242 215 W CB 1.918 31.436 29.460 0.097 0.000 1.354 215 W HN 0.497 nan 8.180 nan 0.000 0.461 216 D N 3.444 123.531 120.400 -0.522 0.000 2.886 216 D HA 0.057 4.695 4.640 -0.003 0.000 0.216 216 D C 0.586 176.538 176.300 -0.581 0.000 1.256 216 D CA -0.177 53.588 54.000 -0.391 0.000 0.844 216 D CB 1.977 42.690 40.800 -0.145 0.000 1.669 216 D HN 0.390 nan 8.370 nan 0.000 0.513 217 E N 0.704 120.662 120.200 -0.404 0.000 2.208 217 E HA -0.075 4.274 4.350 -0.003 0.000 0.193 217 E C 0.242 176.706 176.600 -0.226 0.000 0.988 217 E CA 0.565 56.775 56.400 -0.317 0.000 0.828 217 E CB 0.235 29.858 29.700 -0.129 0.000 0.763 217 E HN 0.373 nan 8.360 nan 0.000 0.478 218 D N 1.327 121.622 120.400 -0.176 0.000 2.346 218 D HA -0.030 4.608 4.640 -0.003 0.000 0.260 218 D C 0.969 177.148 176.300 -0.202 0.000 1.252 218 D CA 0.137 54.052 54.000 -0.141 0.000 0.895 218 D CB 1.183 41.936 40.800 -0.079 0.000 1.097 218 D HN -0.092 nan 8.370 nan 0.000 0.489 219 Q N 2.705 122.364 119.800 -0.235 0.000 2.181 219 Q HA -0.234 4.104 4.340 -0.003 0.000 0.205 219 Q C 1.104 176.823 176.000 -0.468 0.000 0.980 219 Q CA 1.508 57.064 55.803 -0.411 0.000 0.862 219 Q CB 0.029 28.568 28.738 -0.332 0.000 0.905 219 Q HN 0.564 nan 8.270 nan 0.000 0.429 220 H N -0.405 118.487 119.070 -0.298 0.000 2.326 220 H HA 0.043 4.598 4.556 -0.003 0.000 0.301 220 H C 1.691 176.947 175.328 -0.119 0.000 1.081 220 H CA 1.713 57.667 56.048 -0.157 0.000 1.334 220 H CB 0.225 29.945 29.762 -0.071 0.000 1.385 220 H HN 0.180 nan 8.280 nan 0.000 0.504 221 R N -0.497 119.997 120.500 -0.011 0.000 2.189 221 R HA -0.049 4.289 4.340 -0.003 0.000 0.218 221 R C 2.076 178.346 176.300 -0.049 0.000 1.074 221 R CA 0.727 56.813 56.100 -0.023 0.000 0.991 221 R CB -0.202 30.090 30.300 -0.013 0.000 0.883 221 R HN 0.180 nan 8.270 nan 0.000 0.457 222 L N -0.070 121.069 121.223 -0.140 0.000 2.017 222 L HA -0.181 4.157 4.340 -0.003 0.000 0.208 222 L C 1.666 178.531 176.870 -0.009 0.000 1.073 222 L CA 1.795 56.559 54.840 -0.127 0.000 0.745 222 L CB -0.436 41.450 42.059 -0.289 0.000 0.894 222 L HN 0.061 nan 8.230 nan 0.000 0.432 223 Y N -0.029 120.233 120.300 -0.063 0.000 2.242 223 Y HA -0.163 4.385 4.550 -0.003 0.000 0.291 223 Y C 2.977 178.796 175.900 -0.136 0.000 1.137 223 Y CA 1.450 59.486 58.100 -0.107 0.000 1.181 223 Y CB -1.578 36.820 38.460 -0.103 0.000 0.989 223 Y HN 0.425 nan 8.280 nan 0.000 0.527 224 Q N 0.706 120.524 119.800 0.031 0.000 2.084 224 Q HA -0.238 4.101 4.340 -0.003 0.000 0.202 224 Q C 2.073 178.073 176.000 0.001 0.000 0.978 224 Q CA 2.034 57.829 55.803 -0.014 0.000 0.844 224 Q CB -0.983 27.741 28.738 -0.023 0.000 0.898 224 Q HN 0.665 nan 8.270 nan 0.000 0.426 225 Q N -0.447 119.375 119.800 0.035 0.000 2.061 225 Q HA -0.112 4.226 4.340 -0.003 0.000 0.204 225 Q C 2.286 178.283 176.000 -0.004 0.000 0.984 225 Q CA 1.646 57.510 55.803 0.103 0.000 0.846 225 Q CB -0.315 28.558 28.738 0.225 0.000 0.902 225 Q HN 0.769 nan 8.270 nan 0.000 0.421 226 I N 0.635 121.067 120.570 -0.230 0.000 2.142 226 I HA -0.300 3.869 4.170 -0.003 0.000 0.240 226 I C 2.213 178.120 176.117 -0.349 0.000 1.078 226 I CA 1.302 62.241 61.300 -0.602 0.000 1.343 226 I CB -0.213 37.504 38.000 -0.473 0.000 1.046 226 I HN 0.121 nan 8.210 nan 0.000 0.405 227 K N 0.720 120.983 120.400 -0.228 0.000 2.147 227 K HA -0.118 4.200 4.320 -0.003 0.000 0.205 227 K C 1.921 178.468 176.600 -0.089 0.000 1.049 227 K CA 1.437 57.613 56.287 -0.184 0.000 0.936 227 K CB -0.194 32.223 32.500 -0.139 0.000 0.722 227 K HN 0.332 nan 8.250 nan 0.000 0.446 228 A N 0.511 123.312 122.820 -0.031 0.000 2.218 228 A HA 0.177 4.495 4.320 -0.003 0.000 0.209 228 A C 1.284 178.934 177.584 0.110 0.000 1.168 228 A CA 0.639 52.694 52.037 0.028 0.000 0.804 228 A CB -0.282 18.737 19.000 0.031 0.000 0.834 228 A HN 0.369 nan 8.150 nan 0.000 0.482 229 G N -1.015 107.899 108.800 0.190 0.000 2.305 229 G HA2 0.014 3.973 3.960 -0.003 0.000 0.287 229 G HA3 0.014 3.973 3.960 -0.003 0.000 0.287 229 G C 0.359 175.546 174.900 0.478 0.000 1.036 229 G CA 0.418 45.803 45.100 0.476 0.000 0.887 229 G HN 1.595 nan 8.290 nan 0.000 0.505 230 A N 0.319 123.407 122.820 0.446 0.000 2.923 230 A HA 0.699 5.017 4.320 -0.003 0.000 0.306 230 A C 0.030 177.769 177.584 0.259 0.000 1.542 230 A CA -0.062 52.107 52.037 0.221 0.000 1.225 230 A CB -0.214 18.874 19.000 0.146 0.000 1.147 230 A HN 1.621 nan 8.150 nan 0.000 0.542 231 Y N -0.174 120.087 120.300 -0.065 0.000 2.576 231 Y HA 0.821 5.369 4.550 -0.003 0.000 0.346 231 Y C -0.650 174.989 175.900 -0.436 0.000 1.018 231 Y CA -1.831 56.031 58.100 -0.397 0.000 1.050 231 Y CB 1.435 39.386 38.460 -0.847 0.000 1.280 231 Y HN 0.444 nan 8.280 nan 0.000 0.474 232 D N 0.517 120.652 120.400 -0.440 0.000 2.636 232 D HA 0.378 5.017 4.640 -0.003 0.000 0.275 232 D C -1.614 174.291 176.300 -0.658 0.000 1.130 232 D CA -0.950 52.676 54.000 -0.624 0.000 1.031 232 D CB 1.114 41.719 40.800 -0.324 0.000 1.451 232 D HN 0.564 nan 8.370 nan 0.000 0.505 233 F N 0.246 119.935 119.950 -0.436 0.000 2.438 233 F HA 0.317 4.843 4.527 -0.003 0.000 0.315 233 F C -1.994 173.676 175.800 -0.218 0.000 1.258 233 F CA -1.737 55.710 58.000 -0.921 0.000 1.180 233 F CB 1.267 39.774 39.000 -0.822 0.000 1.412 233 F HN -0.133 nan 8.300 nan 0.000 0.544 234 P HA 0.063 nan 4.420 nan 0.000 0.270 234 P C -0.161 177.351 177.300 0.354 0.000 1.223 234 P CA 0.024 63.287 63.100 0.272 0.000 0.785 234 P CB 1.227 33.080 31.700 0.254 0.000 0.923 235 S N 2.096 117.920 115.700 0.208 0.000 2.632 235 S HA 0.296 4.764 4.470 -0.003 0.000 0.271 235 S C -1.072 173.604 174.600 0.127 0.000 1.260 235 S CA -0.888 57.409 58.200 0.162 0.000 1.010 235 S CB 0.338 63.601 63.200 0.104 0.000 0.965 235 S HN 0.499 nan 8.310 nan 0.000 0.534 236 P HA -0.009 nan 4.420 nan 0.000 0.230 236 P C 1.194 178.531 177.300 0.062 0.000 1.168 236 P CA 0.433 63.574 63.100 0.070 0.000 0.793 236 P CB 0.128 31.849 31.700 0.035 0.000 0.851 237 E N -0.055 120.178 120.200 0.055 0.000 2.160 237 E HA -0.199 4.150 4.350 -0.003 0.000 0.195 237 E C 1.262 177.751 176.600 -0.186 0.000 0.991 237 E CA 1.147 57.498 56.400 -0.081 0.000 0.810 237 E CB -1.174 28.457 29.700 -0.114 0.000 0.742 237 E HN 0.352 nan 8.360 nan 0.000 0.466 238 W N 1.690 122.982 121.300 -0.014 0.000 3.047 238 W HA 0.074 4.733 4.660 -0.003 0.000 0.250 238 W C 1.428 177.899 176.519 -0.081 0.000 1.314 238 W CA 0.320 57.621 57.345 -0.073 0.000 1.540 238 W CB 0.390 29.851 29.460 0.001 0.000 1.127 238 W HN 0.002 nan 8.180 nan 0.000 0.679 239 D N -0.717 119.763 120.400 0.134 0.000 2.219 239 D HA -0.132 4.506 4.640 -0.003 0.000 0.205 239 D C 2.082 178.394 176.300 0.021 0.000 0.970 239 D CA 1.919 55.964 54.000 0.075 0.000 0.851 239 D CB -0.713 40.121 40.800 0.056 0.000 0.943 239 D HN 0.197 nan 8.370 nan 0.000 0.488 240 T N -2.012 112.530 114.554 -0.020 0.000 3.107 240 T HA 0.181 4.529 4.350 -0.003 0.000 0.249 240 T C 0.762 175.418 174.700 -0.074 0.000 1.096 240 T CA -0.297 61.775 62.100 -0.047 0.000 1.012 240 T CB 0.074 68.901 68.868 -0.068 0.000 0.977 240 T HN -0.218 nan 8.240 nan 0.000 0.527 241 V N 3.952 123.816 119.914 -0.084 0.000 2.498 241 V HA 0.362 4.480 4.120 -0.003 0.000 0.279 241 V C 1.095 177.149 176.094 -0.068 0.000 1.048 241 V CA -0.861 61.373 62.300 -0.110 0.000 0.967 241 V CB 0.915 32.640 31.823 -0.164 0.000 0.988 241 V HN 0.684 nan 8.190 nan 0.000 0.473 242 T N 3.829 118.353 114.554 -0.051 0.000 2.937 242 T HA 0.101 4.449 4.350 -0.003 0.000 0.316 242 T C -1.655 172.993 174.700 -0.086 0.000 1.079 242 T CA -0.961 61.125 62.100 -0.023 0.000 1.131 242 T CB 0.716 69.628 68.868 0.072 0.000 1.000 242 T HN 0.489 nan 8.240 nan 0.000 0.549 243 P HA -0.057 nan 4.420 nan 0.000 0.218 243 P C 1.244 178.500 177.300 -0.073 0.000 1.148 243 P CA 0.976 64.035 63.100 -0.068 0.000 0.822 243 P CB 0.067 31.757 31.700 -0.016 0.000 0.784 244 E N -0.208 119.985 120.200 -0.012 0.000 2.072 244 E HA -0.111 4.237 4.350 -0.003 0.000 0.191 244 E C 2.169 178.663 176.600 -0.176 0.000 0.985 244 E CA 1.406 57.852 56.400 0.076 0.000 0.801 244 E CB -1.164 28.681 29.700 0.243 0.000 0.750 244 E HN 0.132 nan 8.360 nan 0.000 0.452 245 A N 1.350 123.830 122.820 -0.567 0.000 1.883 245 A HA -0.286 4.033 4.320 -0.003 0.000 0.217 245 A C 1.926 179.125 177.584 -0.642 0.000 1.186 245 A CA 1.926 53.302 52.037 -1.102 0.000 0.624 245 A CB -0.419 17.949 19.000 -1.053 0.000 0.822 245 A HN 0.116 nan 8.150 nan 0.000 0.444 246 K N -0.787 119.330 120.400 -0.471 0.000 2.097 246 K HA -0.168 4.150 4.320 -0.003 0.000 0.206 246 K C 1.829 178.306 176.600 -0.205 0.000 1.049 246 K CA 1.452 57.431 56.287 -0.513 0.000 0.933 246 K CB -0.228 31.843 32.500 -0.715 0.000 0.717 246 K HN 0.577 nan 8.250 nan 0.000 0.442 247 D N 0.907 121.224 120.400 -0.139 0.000 2.097 247 D HA -0.168 4.470 4.640 -0.003 0.000 0.195 247 D C 1.787 178.048 176.300 -0.065 0.000 0.989 247 D CA 0.674 54.671 54.000 -0.004 0.000 0.827 247 D CB 0.035 40.903 40.800 0.113 0.000 0.966 247 D HN -0.031 nan 8.370 nan 0.000 0.456 248 L N 0.411 121.445 121.223 -0.314 0.000 2.046 248 L HA -0.056 4.282 4.340 -0.003 0.000 0.208 248 L C 2.170 178.889 176.870 -0.252 0.000 1.077 248 L CA 1.476 56.023 54.840 -0.488 0.000 0.747 248 L CB -0.600 40.984 42.059 -0.792 0.000 0.896 248 L HN 0.216 nan 8.230 nan 0.000 0.432 249 I N -0.327 120.107 120.570 -0.226 0.000 2.163 249 I HA -0.334 3.834 4.170 -0.003 0.000 0.243 249 I C 2.075 178.151 176.117 -0.068 0.000 1.085 249 I CA 1.255 62.476 61.300 -0.133 0.000 1.347 249 I CB -0.499 37.484 38.000 -0.029 0.000 1.044 249 I HN 0.373 nan 8.210 nan 0.000 0.408 250 N N 1.112 119.852 118.700 0.067 0.000 2.149 250 N HA -0.188 4.551 4.740 -0.003 0.000 0.188 250 N C 1.712 177.268 175.510 0.077 0.000 1.019 250 N CA 1.336 54.473 53.050 0.144 0.000 0.857 250 N CB -0.262 38.333 38.487 0.179 0.000 0.997 250 N HN 0.383 nan 8.380 nan 0.000 0.426 251 K N -0.021 120.401 120.400 0.037 0.000 2.217 251 K HA 0.098 4.416 4.320 -0.003 0.000 0.202 251 K C 1.933 178.558 176.600 0.041 0.000 1.051 251 K CA 0.736 57.055 56.287 0.052 0.000 0.952 251 K CB 0.024 32.560 32.500 0.061 0.000 0.736 251 K HN 0.205 nan 8.250 nan 0.000 0.453 252 M N 0.287 119.873 119.600 -0.022 0.000 2.248 252 M HA -0.011 4.467 4.480 -0.003 0.000 0.265 252 M C 0.919 177.163 176.300 -0.093 0.000 1.079 252 M CA 1.018 56.296 55.300 -0.038 0.000 1.150 252 M CB 0.131 32.669 32.600 -0.103 0.000 1.366 252 M HN -0.007 nan 8.290 nan 0.000 0.433 253 L N 1.368 122.438 121.223 -0.255 0.000 2.873 253 L HA 0.134 4.472 4.340 -0.003 0.000 0.236 253 L C -0.367 176.559 176.870 0.092 0.000 1.375 253 L CA -0.228 54.310 54.840 -0.503 0.000 1.239 253 L CB -1.105 40.428 42.059 -0.876 0.000 1.603 253 L HN 0.059 nan 8.230 nan 0.000 0.430 254 T N 0.133 114.854 114.554 0.279 0.000 2.733 254 T HA 0.304 4.652 4.350 -0.003 0.000 0.294 254 T C 1.670 176.622 174.700 0.420 0.000 0.956 254 T CA -0.393 61.900 62.100 0.320 0.000 0.987 254 T CB 1.731 70.718 68.868 0.198 0.000 0.920 254 T HN 0.201 nan 8.240 nan 0.000 0.470 255 I N 2.078 122.855 120.570 0.346 0.000 2.208 255 I HA -0.133 4.036 4.170 -0.003 0.000 0.245 255 I C 1.578 177.721 176.117 0.043 0.000 1.097 255 I CA 0.862 62.246 61.300 0.139 0.000 1.363 255 I CB -0.032 38.013 38.000 0.076 0.000 1.051 255 I HN 0.511 nan 8.210 nan 0.000 0.413 256 N N 2.181 120.925 118.700 0.074 0.000 2.399 256 N HA 0.038 4.777 4.740 -0.003 0.000 0.259 256 N C -1.605 173.940 175.510 0.059 0.000 1.160 256 N CA -1.795 51.279 53.050 0.041 0.000 0.946 256 N CB 1.042 39.554 38.487 0.042 0.000 1.156 256 N HN 0.026 nan 8.380 nan 0.000 0.489 257 P HA -0.068 nan 4.420 nan 0.000 0.223 257 P C 0.811 178.139 177.300 0.047 0.000 1.151 257 P CA 0.664 63.794 63.100 0.050 0.000 0.787 257 P CB 0.232 31.940 31.700 0.014 0.000 0.788 258 A N 0.542 123.380 122.820 0.030 0.000 1.972 258 A HA -0.129 4.189 4.320 -0.003 0.000 0.219 258 A C 2.239 179.849 177.584 0.043 0.000 1.169 258 A CA 1.590 53.644 52.037 0.028 0.000 0.635 258 A CB -0.926 18.084 19.000 0.016 0.000 0.810 258 A HN 0.162 nan 8.150 nan 0.000 0.446 259 K N -1.006 119.427 120.400 0.054 0.000 2.361 259 K HA 0.185 4.503 4.320 -0.003 0.000 0.194 259 K C 0.941 177.590 176.600 0.081 0.000 1.032 259 K CA 0.054 56.379 56.287 0.063 0.000 1.048 259 K CB -0.254 32.282 32.500 0.061 0.000 0.842 259 K HN 0.657 nan 8.250 nan 0.000 0.526 260 R N 0.956 121.514 120.500 0.097 0.000 2.698 260 R HA 0.150 4.488 4.340 -0.003 0.000 0.266 260 R C 0.168 176.528 176.300 0.100 0.000 1.026 260 R CA 0.014 56.184 56.100 0.117 0.000 1.102 260 R CB 0.029 30.420 30.300 0.150 0.000 0.978 260 R HN 0.262 nan 8.270 nan 0.000 0.436 261 I N 3.337 123.966 120.570 0.097 0.000 2.648 261 I HA -0.039 4.129 4.170 -0.003 0.000 0.284 261 I C 0.565 176.742 176.117 0.100 0.000 1.153 261 I CA 0.373 61.729 61.300 0.093 0.000 1.426 261 I CB 0.885 38.938 38.000 0.088 0.000 1.381 261 I HN 0.798 nan 8.210 nan 0.000 0.571 262 T N 3.759 118.372 114.554 0.100 0.000 2.874 262 T HA 0.427 4.775 4.350 -0.003 0.000 0.281 262 T C 1.132 175.899 174.700 0.112 0.000 0.994 262 T CA -0.169 62.001 62.100 0.116 0.000 1.015 262 T CB 1.640 70.571 68.868 0.105 0.000 1.028 262 T HN 0.712 nan 8.240 nan 0.000 0.523 263 A N 1.597 124.493 122.820 0.126 0.000 1.873 263 A HA -0.079 4.240 4.320 -0.003 0.000 0.218 263 A C 2.674 180.298 177.584 0.067 0.000 1.193 263 A CA 2.314 54.394 52.037 0.072 0.000 0.629 263 A CB -1.612 17.395 19.000 0.013 0.000 0.826 263 A HN 0.851 nan 8.150 nan 0.000 0.447 264 S N -0.553 115.192 115.700 0.075 0.000 2.370 264 S HA -0.195 4.273 4.470 -0.003 0.000 0.226 264 S C 1.899 176.544 174.600 0.075 0.000 1.033 264 S CA 1.698 59.939 58.200 0.069 0.000 1.011 264 S CB -0.327 62.914 63.200 0.068 0.000 0.852 264 S HN 0.704 nan 8.310 nan 0.000 0.457 265 E N 1.057 121.307 120.200 0.083 0.000 2.031 265 E HA -0.089 4.260 4.350 -0.003 0.000 0.193 265 E C 2.423 179.093 176.600 0.118 0.000 0.994 265 E CA 0.998 57.454 56.400 0.092 0.000 0.800 265 E CB -0.293 29.462 29.700 0.092 0.000 0.752 265 E HN 0.491 nan 8.360 nan 0.000 0.447 266 A N 1.204 124.093 122.820 0.115 0.000 1.948 266 A HA -0.193 4.125 4.320 -0.003 0.000 0.220 266 A C 2.165 179.835 177.584 0.144 0.000 1.177 266 A CA 1.199 53.314 52.037 0.130 0.000 0.636 266 A CB -0.740 18.310 19.000 0.083 0.000 0.815 266 A HN 0.174 nan 8.150 nan 0.000 0.449 267 L N -1.335 119.951 121.223 0.104 0.000 2.353 267 L HA -0.132 4.207 4.340 -0.003 0.000 0.220 267 L C 1.843 178.770 176.870 0.095 0.000 1.133 267 L CA 1.256 56.149 54.840 0.089 0.000 0.798 267 L CB -0.209 41.888 42.059 0.063 0.000 0.922 267 L HN 0.347 nan 8.230 nan 0.000 0.445 268 K N -1.835 118.628 120.400 0.105 0.000 2.372 268 K HA 0.066 4.384 4.320 -0.003 0.000 0.200 268 K C 0.383 177.044 176.600 0.103 0.000 1.022 268 K CA -0.213 56.124 56.287 0.084 0.000 1.125 268 K CB 0.152 32.689 32.500 0.061 0.000 0.855 268 K HN 0.153 nan 8.250 nan 0.000 0.524 269 H N 1.672 120.788 119.070 0.076 0.000 2.803 269 H HA 0.043 4.598 4.556 -0.003 0.000 0.330 269 H C -2.004 173.391 175.328 0.112 0.000 1.057 269 H CA -1.552 54.555 56.048 0.098 0.000 1.458 269 H CB 1.528 31.364 29.762 0.122 0.000 1.470 269 H HN -0.129 nan 8.280 nan 0.000 0.560 270 P HA -0.159 nan 4.420 nan 0.000 0.218 270 P C 1.371 178.789 177.300 0.198 0.000 1.148 270 P CA 1.108 64.220 63.100 0.020 0.000 0.822 270 P CB -0.150 31.505 31.700 -0.075 0.000 0.784 271 W N -0.034 121.414 121.300 0.245 0.000 2.350 271 W HA -0.152 4.507 4.660 -0.002 0.000 0.289 271 W C 1.694 178.271 176.519 0.096 0.000 1.215 271 W CA 1.317 58.765 57.345 0.172 0.000 1.236 271 W CB -0.333 29.236 29.460 0.181 0.000 1.130 271 W HN -0.182 nan 8.180 nan 0.000 0.541 272 I N -0.209 120.499 120.570 0.230 0.000 2.368 272 I HA -0.171 3.997 4.170 -0.003 0.000 0.238 272 I C 2.519 178.631 176.117 -0.008 0.000 1.076 272 I CA 1.572 62.900 61.300 0.045 0.000 1.397 272 I CB -1.861 36.226 38.000 0.145 0.000 1.141 272 I HN 0.178 nan 8.210 nan 0.000 0.430 273 C N -0.247 119.080 119.300 0.045 0.000 2.514 273 C HA 0.117 4.575 4.460 -0.003 0.000 0.271 273 C C 1.560 176.547 174.990 -0.005 0.000 1.399 273 C CA -0.165 58.862 59.018 0.016 0.000 1.765 273 C CB -1.491 26.267 27.740 0.031 0.000 1.893 273 C HN 0.462 nan 8.230 nan 0.000 0.531 274 Q N 0.261 120.057 119.800 -0.008 0.000 2.211 274 Q HA 0.241 4.579 4.340 -0.003 0.000 0.301 274 Q C 1.763 177.726 176.000 -0.062 0.000 0.884 274 Q CA -0.276 55.514 55.803 -0.023 0.000 1.115 274 Q CB 0.092 28.827 28.738 -0.005 0.000 1.217 274 Q HN 0.633 nan 8.270 nan 0.000 0.451 275 R N 0.865 121.295 120.500 -0.116 0.000 2.096 275 R HA -0.212 4.127 4.340 -0.003 0.000 0.240 275 R C 2.038 178.233 176.300 -0.175 0.000 1.139 275 R CA 2.337 58.301 56.100 -0.228 0.000 0.952 275 R CB -0.063 30.086 30.300 -0.251 0.000 0.854 275 R HN 0.396 nan 8.270 nan 0.000 0.436 276 S N -1.098 114.536 115.700 -0.111 0.000 2.419 276 S HA -0.106 4.362 4.470 -0.003 0.000 0.233 276 S C 1.725 176.289 174.600 -0.059 0.000 1.016 276 S CA 1.405 59.555 58.200 -0.083 0.000 0.974 276 S CB -0.198 62.967 63.200 -0.058 0.000 0.786 276 S HN 0.592 nan 8.310 nan 0.000 0.492 277 T N -2.362 112.164 114.554 -0.047 0.000 3.054 277 T HA 0.433 4.781 4.350 -0.003 0.000 0.255 277 T C 1.237 175.931 174.700 -0.010 0.000 1.035 277 T CA 0.194 62.279 62.100 -0.024 0.000 0.941 277 T CB 0.463 69.322 68.868 -0.014 0.000 1.026 277 T HN 0.245 nan 8.240 nan 0.000 0.533 278 V N 0.565 120.468 119.914 -0.018 0.000 2.996 278 V HA 0.540 4.659 4.120 -0.003 0.000 0.235 278 V C 1.559 177.688 176.094 0.059 0.000 1.205 278 V CA 0.172 62.496 62.300 0.040 0.000 1.225 278 V CB -0.305 31.569 31.823 0.084 0.000 0.995 278 V HN 0.614 nan 8.190 nan 0.000 0.484 279 A N 0.958 123.720 122.820 -0.097 0.000 2.488 279 A HA 0.417 4.735 4.320 -0.003 0.000 0.249 279 A C 0.603 178.169 177.584 -0.031 0.000 1.083 279 A CA 0.547 52.502 52.037 -0.136 0.000 0.768 279 A CB 0.241 18.925 19.000 -0.528 0.000 1.017 279 A HN 0.359 nan 8.150 nan 0.000 0.496 280 S N 2.108 117.841 115.700 0.055 0.000 2.560 280 S HA 0.192 4.660 4.470 -0.003 0.000 0.284 280 S C 1.011 175.595 174.600 -0.026 0.000 1.327 280 S CA -0.104 58.107 58.200 0.017 0.000 1.055 280 S CB -0.092 63.120 63.200 0.022 0.000 0.868 280 S HN 0.575 nan 8.310 nan 0.000 0.506 281 M N 3.970 123.574 119.600 0.006 0.000 2.428 281 M HA 0.149 4.627 4.480 -0.003 0.000 0.239 281 M C 0.505 176.904 176.300 0.166 0.000 1.121 281 M CA -0.076 55.260 55.300 0.061 0.000 1.019 281 M CB -0.219 32.431 32.600 0.084 0.000 1.485 281 M HN 0.744 nan 8.290 nan 0.000 0.484 282 M N -0.300 119.354 119.600 0.090 0.000 2.217 282 M HA 0.222 4.700 4.480 -0.003 0.000 0.354 282 M C -0.001 176.413 176.300 0.190 0.000 1.225 282 M CA -0.092 55.277 55.300 0.116 0.000 1.137 282 M CB 0.340 32.959 32.600 0.032 0.000 1.576 282 M HN 0.021 nan 8.290 nan 0.000 0.461 283 H N 3.379 122.563 119.070 0.189 0.000 2.928 283 H HA 0.214 4.768 4.556 -0.003 0.000 0.338 283 H C -0.679 174.688 175.328 0.066 0.000 1.047 283 H CA 0.787 56.960 56.048 0.207 0.000 1.435 283 H CB 0.580 30.438 29.762 0.160 0.000 1.428 283 H HN 0.738 nan 8.280 nan 0.000 0.590 284 R N 4.644 124.853 120.500 -0.483 0.000 3.194 284 R HA 0.007 4.345 4.340 -0.003 0.000 0.306 284 R C 0.924 176.932 176.300 -0.486 0.000 1.347 284 R CA -0.360 55.511 56.100 -0.382 0.000 1.540 284 R CB 0.508 30.659 30.300 -0.249 0.000 1.352 284 R HN 0.651 nan 8.270 nan 0.000 0.621 285 Q N 1.630 121.016 119.800 -0.690 0.000 2.197 285 Q HA -0.271 4.067 4.340 -0.003 0.000 0.211 285 Q C 1.671 177.598 176.000 -0.123 0.000 0.993 285 Q CA 2.043 57.668 55.803 -0.297 0.000 0.883 285 Q CB 0.089 28.814 28.738 -0.021 0.000 0.916 285 Q HN 0.358 nan 8.270 nan 0.000 0.418 286 E N -1.067 119.061 120.200 -0.120 0.000 2.110 286 E HA -0.117 4.231 4.350 -0.003 0.000 0.193 286 E C 1.742 178.297 176.600 -0.075 0.000 0.988 286 E CA 1.855 58.211 56.400 -0.074 0.000 0.804 286 E CB -0.525 29.132 29.700 -0.072 0.000 0.745 286 E HN 0.482 nan 8.360 nan 0.000 0.458 287 T N -0.236 114.248 114.554 -0.117 0.000 2.746 287 T HA -0.115 4.233 4.350 -0.003 0.000 0.267 287 T C 1.893 176.544 174.700 -0.082 0.000 1.039 287 T CA 1.406 63.439 62.100 -0.110 0.000 1.142 287 T CB -0.353 68.460 68.868 -0.091 0.000 0.866 287 T HN 0.018 nan 8.240 nan 0.000 0.444 288 V N 2.156 122.027 119.914 -0.072 0.000 2.343 288 V HA -0.171 3.947 4.120 -0.003 0.000 0.247 288 V C 2.285 178.358 176.094 -0.035 0.000 1.051 288 V CA 1.742 63.996 62.300 -0.077 0.000 1.036 288 V CB -0.569 31.244 31.823 -0.017 0.000 0.654 288 V HN 0.429 nan 8.190 nan 0.000 0.451 289 D N -0.747 119.643 120.400 -0.017 0.000 2.144 289 D HA -0.120 4.518 4.640 -0.003 0.000 0.200 289 D C 2.139 178.450 176.300 0.019 0.000 0.978 289 D CA 1.462 55.464 54.000 0.005 0.000 0.833 289 D CB -0.413 40.390 40.800 0.006 0.000 0.961 289 D HN 0.446 nan 8.370 nan 0.000 0.470 290 C N 0.388 119.699 119.300 0.019 0.000 2.457 290 C HA 0.042 4.501 4.460 -0.003 0.000 0.278 290 C C 2.872 177.918 174.990 0.094 0.000 1.309 290 C CA -0.032 59.023 59.018 0.061 0.000 1.735 290 C CB -0.924 26.870 27.740 0.089 0.000 1.992 290 C HN 0.347 nan 8.230 nan 0.000 0.493 291 L N 0.794 122.046 121.223 0.047 0.000 2.046 291 L HA -0.180 4.158 4.340 -0.003 0.000 0.208 291 L C 2.912 179.875 176.870 0.156 0.000 1.077 291 L CA 1.632 56.538 54.840 0.110 0.000 0.747 291 L CB -0.665 41.361 42.059 -0.054 0.000 0.896 291 L HN 0.282 nan 8.230 nan 0.000 0.432 292 K N 0.176 120.618 120.400 0.070 0.000 2.059 292 K HA -0.244 4.074 4.320 -0.003 0.000 0.212 292 K C 2.404 179.047 176.600 0.073 0.000 1.050 292 K CA 2.003 58.325 56.287 0.058 0.000 0.927 292 K CB -0.327 32.191 32.500 0.031 0.000 0.714 292 K HN 0.307 nan 8.250 nan 0.000 0.447 293 K N -0.734 119.716 120.400 0.083 0.000 2.057 293 K HA 0.042 4.360 4.320 -0.003 0.000 0.206 293 K C 1.949 178.610 176.600 0.101 0.000 1.050 293 K CA 1.443 57.773 56.287 0.072 0.000 0.935 293 K CB -0.907 31.626 32.500 0.056 0.000 0.715 293 K HN 0.585 nan 8.250 nan 0.000 0.439 294 F N 2.971 122.930 119.950 0.015 0.000 2.095 294 F HA -0.209 4.316 4.527 -0.003 0.000 0.298 294 F C 1.771 177.616 175.800 0.076 0.000 1.104 294 F CA 1.574 59.595 58.000 0.035 0.000 1.232 294 F CB -0.527 38.527 39.000 0.091 0.000 0.987 294 F HN 0.119 nan 8.300 nan 0.000 0.475 295 N N 0.864 119.583 118.700 0.031 0.000 2.104 295 N HA -0.172 4.566 4.740 -0.003 0.000 0.190 295 N C 2.045 177.503 175.510 -0.088 0.000 1.024 295 N CA 1.645 54.663 53.050 -0.054 0.000 0.853 295 N CB -1.041 37.498 38.487 0.086 0.000 1.008 295 N HN 0.428 nan 8.380 nan 0.000 0.424 296 A N 1.240 124.041 122.820 -0.031 0.000 1.902 296 A HA -0.158 4.160 4.320 -0.003 0.000 0.217 296 A C 2.294 179.854 177.584 -0.040 0.000 1.181 296 A CA 1.764 53.788 52.037 -0.022 0.000 0.623 296 A CB -0.498 18.505 19.000 0.004 0.000 0.818 296 A HN 0.239 nan 8.150 nan 0.000 0.443 297 R N 0.025 120.487 120.500 -0.063 0.000 2.083 297 R HA -0.113 4.225 4.340 -0.003 0.000 0.237 297 R C 2.214 178.465 176.300 -0.081 0.000 1.137 297 R CA 2.098 58.167 56.100 -0.051 0.000 0.951 297 R CB -0.530 29.736 30.300 -0.057 0.000 0.851 297 R HN 0.536 nan 8.270 nan 0.000 0.434 298 R N 0.246 120.618 120.500 -0.214 0.000 2.081 298 R HA -0.069 4.269 4.340 -0.003 0.000 0.235 298 R C 2.310 178.556 176.300 -0.090 0.000 1.131 298 R CA 1.961 57.942 56.100 -0.197 0.000 0.960 298 R CB -0.240 29.854 30.300 -0.344 0.000 0.856 298 R HN 0.225 nan 8.270 nan 0.000 0.436 299 K N 0.622 120.978 120.400 -0.074 0.000 2.160 299 K HA -0.153 4.165 4.320 -0.003 0.000 0.206 299 K C 1.951 178.543 176.600 -0.014 0.000 1.047 299 K CA 1.195 57.461 56.287 -0.034 0.000 0.930 299 K CB -0.192 32.295 32.500 -0.022 0.000 0.720 299 K HN 0.227 nan 8.250 nan 0.000 0.450 300 L N 0.635 121.854 121.223 -0.007 0.000 2.275 300 L HA -0.159 4.179 4.340 -0.003 0.000 0.215 300 L C 1.355 178.235 176.870 0.017 0.000 1.119 300 L CA 1.151 55.998 54.840 0.011 0.000 0.790 300 L CB -1.309 40.766 42.059 0.025 0.000 0.919 300 L HN 0.305 nan 8.230 nan 0.000 0.443 301 K N -0.290 120.118 120.400 0.013 0.000 1.614 301 K HA 0.023 4.341 4.320 -0.003 0.000 0.598 301 K C 0.764 177.386 176.600 0.037 0.000 1.905 301 K CA 1.145 57.445 56.287 0.021 0.000 0.893 301 K CB -2.229 30.281 32.500 0.017 0.000 1.564 301 K HN 1.190 nan 8.250 nan 0.000 0.601 302 G N -3.001 105.818 108.800 0.033 0.000 2.627 302 G HA2 0.412 4.370 3.960 -0.003 0.000 0.214 302 G HA3 0.412 4.370 3.960 -0.003 0.000 0.214 302 G C 0.895 175.813 174.900 0.030 0.000 1.331 302 G CA 2.264 47.383 45.100 0.031 0.000 0.891 302 G HN 2.529 nan 8.290 nan 0.000 0.539 303 A N -0.515 122.310 122.820 0.008 0.000 1.842 303 A HA 0.032 4.350 4.320 -0.003 0.000 0.217 303 A C 2.599 180.184 177.584 0.001 0.000 1.206 303 A CA 2.997 55.027 52.037 -0.011 0.000 0.630 303 A CB -0.639 18.321 19.000 -0.066 0.000 0.839 303 A HN 1.207 nan 8.150 nan 0.000 0.447 304 I N -0.942 119.605 120.570 -0.039 0.000 2.286 304 I HA -0.150 4.019 4.170 -0.003 0.000 0.245 304 I C 1.748 177.940 176.117 0.124 0.000 1.104 304 I CA 1.081 62.355 61.300 -0.043 0.000 1.397 304 I CB -0.146 37.674 38.000 -0.300 0.000 1.072 304 I HN 0.221 nan 8.210 nan 0.000 0.417 305 L N -0.330 120.999 121.223 0.177 0.000 2.693 305 L HA 0.185 4.524 4.340 -0.003 0.000 0.235 305 L C 0.062 177.043 176.870 0.186 0.000 1.127 305 L CA -0.005 54.993 54.840 0.265 0.000 0.914 305 L CB -0.038 42.157 42.059 0.226 0.000 1.193 305 L HN 0.085 nan 8.230 nan 0.000 0.502 306 T N -0.486 114.139 114.554 0.119 0.000 2.829 306 T HA 0.244 4.592 4.350 -0.003 0.000 0.282 306 T C 0.340 175.080 174.700 0.065 0.000 0.990 306 T CA -0.388 61.754 62.100 0.069 0.000 1.028 306 T CB 1.584 70.480 68.868 0.046 0.000 0.951 306 T HN -0.098 nan 8.240 nan 0.000 0.460 307 T N 4.636 119.209 114.554 0.032 0.000 2.908 307 T HA 0.079 4.427 4.350 -0.003 0.000 0.301 307 T C 0.833 175.545 174.700 0.020 0.000 1.019 307 T CA 0.038 62.146 62.100 0.014 0.000 1.152 307 T CB -0.118 68.742 68.868 -0.014 0.000 0.966 307 T HN 0.448 nan 8.240 nan 0.000 0.540 308 M N 2.839 122.448 119.600 0.015 0.000 2.260 308 M HA 0.189 4.667 4.480 -0.003 0.000 0.348 308 M C 0.991 177.309 176.300 0.030 0.000 1.342 308 M CA -0.030 55.289 55.300 0.033 0.000 1.040 308 M CB -0.114 32.498 32.600 0.021 0.000 1.810 308 M HN 0.631 nan 8.290 nan 0.000 0.453 309 L N 0.000 121.250 121.223 0.045 0.000 2.949 309 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 309 L CA 0.000 54.865 54.840 0.041 0.000 0.813 309 L CB 0.000 42.083 42.059 0.040 0.000 0.961 309 L HN 0.000 nan 8.230 nan 0.000 0.502