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 1kep_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQFKNIIVTG GAGFIGSNFV HYVYNNHPDV HVTVLDKLTY AGNKANLEAI DATA SEQUENCE LGDRVELVVG DIADAELVDK LAAKADAIVH YAAESHNDNS LNDPSPFIHT DATA SEQUENCE NFIGTYTLLE AARKYDIRFH HVSTDEVYGD LPLREDLPGH GEGPGEKFTA DATA SEQUENCE ETNYNPSSPY SSTKAASDLI VKAWVRSFGV KATISNCSNN YGPYQHIEKF DATA SEQUENCE IPRQITNILA GIKPKLYGEG KNVRDWIHTN DHSTGVWAIL TKGRMGETYL DATA SEQUENCE IGADGEKNNK EVLELILEKM GQPKDAYDHV TDRAGHDLRY AIDASKLRDE DATA SEQUENCE LGWTPQFTDF SEGLEETIQW YTDNQDWWKA EKEAVEANYA KTQEVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.309 58.200 0.181 0.000 1.107 2 S CB 0.000 63.304 63.200 0.173 0.000 0.593 3 Q N 0.422 120.096 119.800 -0.209 0.000 2.226 3 Q HA 0.054 4.394 4.340 -0.000 0.000 0.204 3 Q C -0.244 175.456 176.000 -0.500 0.000 0.975 3 Q CA 1.016 56.554 55.803 -0.440 0.000 0.866 3 Q CB -0.413 27.877 28.738 -0.747 0.000 0.915 3 Q HN 0.564 nan 8.270 nan 0.000 0.440 4 F N 1.102 121.073 119.950 0.035 0.000 2.415 4 F HA 0.339 4.866 4.527 -0.000 0.000 0.348 4 F C 0.931 176.785 175.800 0.090 0.000 1.119 4 F CA -1.006 57.021 58.000 0.045 0.000 1.069 4 F CB 1.370 40.379 39.000 0.014 0.000 1.124 4 F HN -0.215 nan 8.300 nan 0.000 0.472 5 K N 1.379 121.917 120.400 0.230 0.000 2.360 5 K HA 0.198 4.518 4.320 -0.000 0.000 0.196 5 K C -0.264 176.447 176.600 0.184 0.000 1.049 5 K CA 0.285 56.675 56.287 0.172 0.000 1.049 5 K CB 0.395 32.960 32.500 0.108 0.000 0.881 5 K HN 0.501 nan 8.250 nan 0.000 0.542 6 N N 1.565 120.379 118.700 0.190 0.000 2.675 6 N HA 0.217 4.957 4.740 -0.000 0.000 0.254 6 N C -0.698 174.905 175.510 0.156 0.000 1.224 6 N CA -0.215 52.945 53.050 0.183 0.000 0.777 6 N CB 1.633 40.193 38.487 0.121 0.000 1.256 6 N HN 0.137 nan 8.380 nan 0.000 0.531 7 I N -1.430 119.235 120.570 0.158 0.000 2.607 7 I HA 0.642 4.811 4.170 -0.000 0.000 0.305 7 I C -0.463 175.712 176.117 0.095 0.000 0.995 7 I CA -0.857 60.510 61.300 0.111 0.000 1.148 7 I CB 1.497 39.580 38.000 0.138 0.000 1.323 7 I HN 0.057 nan 8.210 nan 0.000 0.461 8 I N 5.140 125.747 120.570 0.062 0.000 2.359 8 I HA 0.349 4.519 4.170 -0.000 0.000 0.294 8 I C -0.623 175.542 176.117 0.079 0.000 0.987 8 I CA -0.853 60.482 61.300 0.059 0.000 1.225 8 I CB 1.891 39.909 38.000 0.030 0.000 1.366 8 I HN 0.349 nan 8.210 nan 0.000 0.466 9 V N 5.065 125.046 119.914 0.111 0.000 2.326 9 V HA 0.231 4.350 4.120 -0.000 0.000 0.281 9 V C 0.401 176.579 176.094 0.141 0.000 1.015 9 V CA -0.645 61.756 62.300 0.169 0.000 0.823 9 V CB 1.422 33.394 31.823 0.249 0.000 1.009 9 V HN 0.860 nan 8.190 nan 0.000 0.436 10 T N 1.168 115.814 114.554 0.153 0.000 2.913 10 T HA 0.512 4.862 4.350 -0.000 0.000 0.297 10 T C 1.203 176.007 174.700 0.172 0.000 1.029 10 T CA 0.475 62.669 62.100 0.157 0.000 1.104 10 T CB 1.374 70.374 68.868 0.221 0.000 0.964 10 T HN 1.788 nan 8.240 nan 0.000 0.532 11 G N 1.286 110.154 108.800 0.114 0.000 2.179 11 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.257 11 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.257 11 G C 0.950 175.864 174.900 0.023 0.000 1.010 11 G CA 0.264 45.410 45.100 0.077 0.000 0.736 11 G HN 1.480 nan 8.290 nan 0.000 0.513 12 G N -0.455 108.358 108.800 0.021 0.000 2.776 12 G HA2 0.362 4.321 3.960 -0.000 0.000 0.209 12 G HA3 0.362 4.321 3.960 -0.000 0.000 0.209 12 G C 1.399 176.284 174.900 -0.026 0.000 1.145 12 G CA 1.448 46.531 45.100 -0.028 0.000 0.791 12 G HN 1.523 nan 8.290 nan 0.000 0.530 13 A N -0.099 122.722 122.820 0.002 0.000 2.308 13 A HA 0.613 4.933 4.320 -0.000 0.000 0.217 13 A C 1.475 179.092 177.584 0.055 0.000 1.216 13 A CA 0.634 52.686 52.037 0.024 0.000 0.864 13 A CB 0.046 19.063 19.000 0.030 0.000 0.902 13 A HN 0.437 nan 8.150 nan 0.000 0.499 14 G N -1.657 107.166 108.800 0.038 0.000 2.543 14 G HA2 0.370 4.330 3.960 -0.000 0.000 0.267 14 G HA3 0.370 4.330 3.960 -0.000 0.000 0.267 14 G C 0.657 175.655 174.900 0.163 0.000 1.406 14 G CA 0.000 45.158 45.100 0.097 0.000 1.048 14 G HN 0.146 nan 8.290 nan 0.000 0.548 15 F N -0.111 119.874 119.950 0.058 0.000 2.022 15 F HA 0.041 4.568 4.527 -0.000 0.000 0.293 15 F C 2.378 178.150 175.800 -0.046 0.000 1.142 15 F CA 1.407 59.444 58.000 0.062 0.000 1.177 15 F CB -0.538 38.534 39.000 0.120 0.000 0.982 15 F HN 0.167 nan 8.300 nan 0.000 0.473 16 I N 0.242 120.515 120.570 -0.495 0.000 2.406 16 I HA -0.071 4.098 4.170 -0.000 0.000 0.249 16 I C 2.686 178.413 176.117 -0.650 0.000 1.122 16 I CA 1.102 61.985 61.300 -0.696 0.000 1.431 16 I CB -1.180 36.534 38.000 -0.477 0.000 1.087 16 I HN 0.339 nan 8.210 nan 0.000 0.424 17 G N 0.706 109.089 108.800 -0.696 0.000 2.402 17 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 17 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 17 G C 1.834 176.522 174.900 -0.352 0.000 1.162 17 G CA 1.070 45.636 45.100 -0.890 0.000 0.777 17 G HN 0.489 nan 8.290 nan 0.000 0.539 18 S N 1.032 116.615 115.700 -0.195 0.000 2.368 18 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 18 S C 2.082 176.660 174.600 -0.037 0.000 1.030 18 S CA 1.393 59.544 58.200 -0.082 0.000 0.999 18 S CB -0.540 62.612 63.200 -0.081 0.000 0.844 18 S HN 0.392 nan 8.310 nan 0.000 0.459 19 N N 0.748 119.365 118.700 -0.139 0.000 2.149 19 N HA -0.082 4.658 4.740 -0.000 0.000 0.188 19 N C 1.444 176.973 175.510 0.033 0.000 1.019 19 N CA 1.526 54.515 53.050 -0.101 0.000 0.857 19 N CB -0.472 37.900 38.487 -0.193 0.000 0.997 19 N HN 0.540 nan 8.380 nan 0.000 0.426 20 F N 2.136 121.983 119.950 -0.171 0.000 2.134 20 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 20 F C 2.215 178.067 175.800 0.085 0.000 1.097 20 F CA 0.851 58.829 58.000 -0.037 0.000 1.264 20 F CB -0.317 38.582 39.000 -0.168 0.000 1.001 20 F HN -0.251 nan 8.300 nan 0.000 0.479 21 V N 0.235 120.153 119.914 0.007 0.000 2.343 21 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 21 V C 2.494 178.513 176.094 -0.125 0.000 1.051 21 V CA 2.216 64.462 62.300 -0.088 0.000 1.036 21 V CB -0.984 30.802 31.823 -0.062 0.000 0.654 21 V HN 0.422 nan 8.190 nan 0.000 0.451 22 H N -1.359 117.649 119.070 -0.103 0.000 2.353 22 H HA -0.218 4.338 4.556 -0.000 0.000 0.300 22 H C 2.266 177.558 175.328 -0.060 0.000 1.090 22 H CA 2.426 58.430 56.048 -0.073 0.000 1.327 22 H CB -0.217 29.493 29.762 -0.087 0.000 1.383 22 H HN 0.588 nan 8.280 nan 0.000 0.508 23 Y N 1.771 122.037 120.300 -0.058 0.000 2.165 23 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 23 Y C 2.431 178.176 175.900 -0.258 0.000 1.155 23 Y CA 1.322 59.335 58.100 -0.144 0.000 1.164 23 Y CB -0.577 37.798 38.460 -0.141 0.000 0.978 23 Y HN -0.129 nan 8.280 nan 0.000 0.513 24 V N -0.176 119.419 119.914 -0.531 0.000 2.307 24 V HA -0.300 3.820 4.120 -0.000 0.000 0.245 24 V C 2.107 177.964 176.094 -0.395 0.000 1.045 24 V CA 2.180 64.144 62.300 -0.559 0.000 1.024 24 V CB -1.190 30.389 31.823 -0.408 0.000 0.651 24 V HN 0.613 nan 8.190 nan 0.000 0.449 25 Y N 1.787 121.881 120.300 -0.343 0.000 2.128 25 Y HA -0.251 4.299 4.550 -0.000 0.000 0.284 25 Y C 2.484 178.219 175.900 -0.275 0.000 1.154 25 Y CA 2.178 60.118 58.100 -0.267 0.000 1.149 25 Y CB -0.192 38.119 38.460 -0.249 0.000 0.976 25 Y HN 0.294 nan 8.280 nan 0.000 0.505 26 N N -0.132 118.459 118.700 -0.182 0.000 2.354 26 N HA -0.103 4.636 4.740 -0.000 0.000 0.179 26 N C 0.732 175.989 175.510 -0.422 0.000 1.021 26 N CA 1.131 54.048 53.050 -0.222 0.000 0.887 26 N CB -0.155 38.290 38.487 -0.070 0.000 0.974 26 N HN 0.552 nan 8.380 nan 0.000 0.437 27 N N -0.313 117.978 118.700 -0.681 0.000 2.210 27 N HA 0.023 4.763 4.740 -0.000 0.000 0.203 27 N C -0.486 174.284 175.510 -1.233 0.000 1.175 27 N CA 0.184 52.671 53.050 -0.938 0.000 0.894 27 N CB 0.735 38.474 38.487 -1.246 0.000 1.041 27 N HN 0.227 nan 8.380 nan 0.000 0.506 28 H N 0.619 119.336 119.070 -0.589 0.000 2.488 28 H HA 0.215 4.770 4.556 -0.001 0.000 0.237 28 H C -1.871 173.265 175.328 -0.320 0.000 1.395 28 H CA -1.121 54.660 56.048 -0.444 0.000 1.491 28 H CB 1.656 31.057 29.762 -0.601 0.000 1.567 28 H HN 0.069 nan 8.280 nan 0.000 0.508 29 P HA -0.085 nan 4.420 nan 0.000 0.234 29 P C 0.797 178.027 177.300 -0.117 0.000 1.167 29 P CA 0.728 63.685 63.100 -0.238 0.000 0.763 29 P CB 0.344 31.892 31.700 -0.254 0.000 0.835 30 D N -0.619 119.755 120.400 -0.043 0.000 2.340 30 D HA -0.001 4.638 4.640 -0.000 0.000 0.220 30 D C 0.406 176.739 176.300 0.055 0.000 1.039 30 D CA 0.021 54.027 54.000 0.010 0.000 0.866 30 D CB -0.411 40.409 40.800 0.034 0.000 0.913 30 D HN 0.019 nan 8.370 nan 0.000 0.523 31 V N 1.170 121.115 119.914 0.051 0.000 2.394 31 V HA 0.194 4.314 4.120 -0.000 0.000 0.282 31 V C -0.429 175.716 176.094 0.085 0.000 1.031 31 V CA -0.927 61.436 62.300 0.105 0.000 0.881 31 V CB 1.022 32.928 31.823 0.139 0.000 0.982 31 V HN 0.176 nan 8.190 nan 0.000 0.451 32 H N 3.876 122.980 119.070 0.055 0.000 2.548 32 H HA 0.639 5.195 4.556 -0.000 0.000 0.331 32 H C -0.817 174.550 175.328 0.065 0.000 1.093 32 H CA -0.187 55.889 56.048 0.047 0.000 1.367 32 H CB 1.473 31.258 29.762 0.039 0.000 1.455 32 H HN 0.430 nan 8.280 nan 0.000 0.519 33 V N 5.064 124.678 119.914 -0.500 0.000 2.540 33 V HA 0.280 4.399 4.120 -0.000 0.000 0.302 33 V C -0.224 175.714 176.094 -0.261 0.000 1.035 33 V CA -0.786 61.384 62.300 -0.216 0.000 0.873 33 V CB 1.934 33.692 31.823 -0.108 0.000 0.992 33 V HN 0.919 nan 8.190 nan 0.000 0.428 34 T N 4.226 118.762 114.554 -0.031 0.000 2.772 34 T HA 0.464 4.814 4.350 -0.000 0.000 0.288 34 T C -0.224 174.493 174.700 0.028 0.000 0.994 34 T CA -0.284 61.830 62.100 0.022 0.000 0.951 34 T CB 1.296 70.219 68.868 0.092 0.000 0.933 34 T HN 0.345 nan 8.240 nan 0.000 0.447 35 V N 4.835 124.758 119.914 0.014 0.000 2.498 35 V HA 0.396 4.516 4.120 -0.000 0.000 0.279 35 V C -0.128 175.987 176.094 0.034 0.000 1.048 35 V CA -0.743 61.574 62.300 0.029 0.000 0.967 35 V CB 1.258 33.087 31.823 0.010 0.000 0.988 35 V HN 0.634 nan 8.190 nan 0.000 0.473 36 L N 5.466 126.716 121.223 0.045 0.000 2.294 36 L HA 0.682 5.022 4.340 -0.000 0.000 0.283 36 L C -0.758 176.141 176.870 0.047 0.000 1.015 36 L CA 0.457 55.322 54.840 0.042 0.000 0.831 36 L CB 1.110 43.194 42.059 0.040 0.000 1.217 36 L HN 0.731 nan 8.230 nan 0.000 0.420 37 D N 3.343 123.766 120.400 0.038 0.000 2.990 37 D HA 0.155 4.795 4.640 -0.000 0.000 0.227 37 D C -0.228 176.090 176.300 0.030 0.000 1.249 37 D CA -0.306 53.715 54.000 0.035 0.000 0.891 37 D CB 2.367 43.183 40.800 0.027 0.000 1.647 37 D HN 0.628 nan 8.370 nan 0.000 0.530 38 K N 2.955 123.373 120.400 0.030 0.000 2.459 38 K HA 0.154 4.474 4.320 -0.000 0.000 0.193 38 K C 0.485 177.096 176.600 0.019 0.000 1.030 38 K CA 0.106 56.412 56.287 0.031 0.000 1.026 38 K CB -0.065 32.461 32.500 0.043 0.000 0.809 38 K HN 0.559 nan 8.250 nan 0.000 0.504 39 L N 2.496 123.723 121.223 0.007 0.000 3.823 39 L HA -0.253 4.086 4.340 -0.000 0.000 0.525 39 L C 0.504 177.368 176.870 -0.010 0.000 1.247 39 L CA 0.350 55.188 54.840 -0.003 0.000 0.776 39 L CB -2.488 39.578 42.059 0.011 0.000 1.443 39 L HN 0.432 nan 8.230 nan 0.000 0.831 40 T N -2.660 111.867 114.554 -0.043 0.000 2.773 40 T HA 0.147 4.497 4.350 -0.000 0.000 0.337 40 T C 1.281 175.938 174.700 -0.072 0.000 1.086 40 T CA 0.449 62.526 62.100 -0.037 0.000 0.998 40 T CB 0.223 69.043 68.868 -0.080 0.000 1.281 40 T HN 0.418 nan 8.240 nan 0.000 0.525 41 Y N -0.279 120.015 120.300 -0.010 0.000 2.315 41 Y HA 0.090 4.640 4.550 -0.000 0.000 0.288 41 Y C 2.404 178.304 175.900 -0.000 0.000 1.154 41 Y CA 0.806 58.904 58.100 -0.003 0.000 1.229 41 Y CB -1.124 37.318 38.460 -0.029 0.000 0.980 41 Y HN 0.586 nan 8.280 nan 0.000 0.540 42 A N 1.162 123.283 122.820 -1.164 0.000 2.132 42 A HA 0.325 4.645 4.320 -0.000 0.000 0.213 42 A C 1.659 179.114 177.584 -0.214 0.000 1.154 42 A CA 0.403 51.980 52.037 -0.767 0.000 0.753 42 A CB -0.993 17.445 19.000 -0.938 0.000 0.826 42 A HN 0.533 nan 8.150 nan 0.000 0.469 43 G N 0.015 108.718 108.800 -0.163 0.000 2.390 43 G HA2 0.427 4.387 3.960 -0.000 0.000 0.270 43 G HA3 0.427 4.387 3.960 -0.000 0.000 0.270 43 G C -0.725 174.184 174.900 0.014 0.000 1.211 43 G CA -0.313 44.766 45.100 -0.035 0.000 0.842 43 G HN 0.172 nan 8.290 nan 0.000 0.519 44 N N 1.135 119.876 118.700 0.067 0.000 2.549 44 N HA 0.093 4.832 4.740 -0.000 0.000 0.290 44 N C 0.755 176.333 175.510 0.113 0.000 1.122 44 N CA -0.693 52.407 53.050 0.083 0.000 0.885 44 N CB 1.965 40.517 38.487 0.109 0.000 1.455 44 N HN 0.508 nan 8.380 nan 0.000 0.521 45 K N 2.424 122.870 120.400 0.077 0.000 2.211 45 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 45 K C 1.362 178.030 176.600 0.113 0.000 1.047 45 K CA 1.673 58.004 56.287 0.073 0.000 0.935 45 K CB 0.077 32.606 32.500 0.049 0.000 0.728 45 K HN 0.564 nan 8.250 nan 0.000 0.452 46 A N 1.206 124.129 122.820 0.172 0.000 2.070 46 A HA -0.149 4.170 4.320 -0.000 0.000 0.220 46 A C 1.465 179.249 177.584 0.333 0.000 1.159 46 A CA 1.516 53.711 52.037 0.263 0.000 0.656 46 A CB -0.448 18.760 19.000 0.346 0.000 0.800 46 A HN 0.389 nan 8.150 nan 0.000 0.453 47 N N -0.401 118.485 118.700 0.310 0.000 2.453 47 N HA -0.003 4.736 4.740 -0.000 0.000 0.183 47 N C 1.177 176.698 175.510 0.018 0.000 1.041 47 N CA 0.974 54.075 53.050 0.085 0.000 0.900 47 N CB -0.149 38.400 38.487 0.103 0.000 0.961 47 N HN 0.548 nan 8.380 nan 0.000 0.443 48 L N -0.778 120.483 121.223 0.063 0.000 2.749 48 L HA 0.187 4.526 4.340 -0.000 0.000 0.242 48 L C 1.851 178.694 176.870 -0.045 0.000 1.103 48 L CA 0.033 54.864 54.840 -0.016 0.000 0.906 48 L CB 0.154 42.184 42.059 -0.049 0.000 1.228 48 L HN -0.116 nan 8.230 nan 0.000 0.517 49 E N 1.741 121.956 120.200 0.026 0.000 2.114 49 E HA -0.277 4.072 4.350 -0.000 0.000 0.199 49 E C 2.143 178.724 176.600 -0.031 0.000 1.008 49 E CA 2.004 58.411 56.400 0.011 0.000 0.810 49 E CB -0.010 29.724 29.700 0.057 0.000 0.739 49 E HN 0.404 nan 8.360 nan 0.000 0.456 50 A N 0.501 123.312 122.820 -0.016 0.000 1.972 50 A HA -0.123 4.196 4.320 -0.000 0.000 0.219 50 A C 2.204 179.668 177.584 -0.201 0.000 1.169 50 A CA 1.645 53.647 52.037 -0.059 0.000 0.635 50 A CB -0.813 18.192 19.000 0.010 0.000 0.810 50 A HN 0.535 nan 8.150 nan 0.000 0.446 51 I N -3.248 117.123 120.570 -0.332 0.000 3.956 51 I HA 0.331 4.501 4.170 -0.000 0.000 0.333 51 I C -0.106 175.813 176.117 -0.328 0.000 1.302 51 I CA -0.408 60.556 61.300 -0.560 0.000 1.122 51 I CB -0.125 37.328 38.000 -0.913 0.000 1.013 51 I HN -0.026 nan 8.210 nan 0.000 0.405 52 L N 2.878 123.986 121.223 -0.192 0.000 2.426 52 L HA 0.583 4.923 4.340 -0.000 0.000 0.271 52 L C 0.827 177.658 176.870 -0.065 0.000 1.169 52 L CA 0.740 55.515 54.840 -0.108 0.000 0.836 52 L CB 0.643 42.664 42.059 -0.064 0.000 1.112 52 L HN 0.512 nan 8.230 nan 0.000 0.465 53 G N 1.786 110.572 108.800 -0.024 0.000 2.491 53 G HA2 -0.091 3.868 3.960 -0.000 0.000 0.183 53 G HA3 -0.091 3.868 3.960 -0.000 0.000 0.183 53 G C -0.318 174.616 174.900 0.056 0.000 1.221 53 G CA -0.251 44.857 45.100 0.013 0.000 0.996 53 G HN 0.438 nan 8.290 nan 0.000 0.474 54 D N -0.262 120.184 120.400 0.077 0.000 2.219 54 D HA -0.005 4.635 4.640 -0.000 0.000 0.205 54 D C 2.186 178.605 176.300 0.199 0.000 0.970 54 D CA 0.988 55.060 54.000 0.119 0.000 0.851 54 D CB 0.158 41.012 40.800 0.089 0.000 0.943 54 D HN 0.314 nan 8.370 nan 0.000 0.488 55 R N -0.176 120.406 120.500 0.136 0.000 2.189 55 R HA 0.133 4.472 4.340 -0.000 0.000 0.203 55 R C -0.367 175.830 176.300 -0.172 0.000 1.012 55 R CA 0.436 56.590 56.100 0.091 0.000 1.015 55 R CB 0.673 31.059 30.300 0.143 0.000 0.938 55 R HN -0.117 nan 8.270 nan 0.000 0.472 56 V N 1.078 120.921 119.914 -0.119 0.000 2.569 56 V HA 0.332 4.452 4.120 -0.000 0.000 0.301 56 V C -1.051 174.983 176.094 -0.100 0.000 1.044 56 V CA -0.973 61.212 62.300 -0.191 0.000 0.874 56 V CB 1.625 33.360 31.823 -0.147 0.000 1.002 56 V HN 0.150 nan 8.190 nan 0.000 0.424 57 E N 3.499 123.647 120.200 -0.086 0.000 2.183 57 E HA 0.651 5.001 4.350 -0.000 0.000 0.271 57 E C -1.676 174.922 176.600 -0.003 0.000 0.919 57 E CA -0.905 55.499 56.400 0.006 0.000 0.781 57 E CB 2.186 31.940 29.700 0.090 0.000 1.140 57 E HN 0.573 nan 8.360 nan 0.000 0.402 58 L N 5.202 126.427 121.223 0.004 0.000 2.287 58 L HA 0.407 4.746 4.340 -0.000 0.000 0.287 58 L C -1.600 175.282 176.870 0.019 0.000 1.022 58 L CA -0.599 54.245 54.840 0.007 0.000 0.814 58 L CB 1.510 43.571 42.059 0.003 0.000 1.217 58 L HN 0.336 nan 8.230 nan 0.000 0.420 59 V N 6.151 126.079 119.914 0.023 0.000 2.384 59 V HA 0.406 4.525 4.120 -0.000 0.000 0.287 59 V C -0.162 175.947 176.094 0.025 0.000 1.020 59 V CA -0.734 61.581 62.300 0.025 0.000 0.850 59 V CB 1.682 33.522 31.823 0.028 0.000 0.987 59 V HN 0.534 nan 8.190 nan 0.000 0.436 60 V N 5.045 124.973 119.914 0.024 0.000 2.432 60 V HA 0.883 5.003 4.120 -0.000 0.000 0.271 60 V C 0.771 176.881 176.094 0.027 0.000 1.046 60 V CA 0.694 63.009 62.300 0.025 0.000 0.945 60 V CB 0.649 32.486 31.823 0.023 0.000 0.992 60 V HN 1.133 nan 8.190 nan 0.000 0.471 61 G N 3.712 112.531 108.800 0.032 0.000 2.320 61 G HA2 0.326 4.286 3.960 -0.000 0.000 0.296 61 G HA3 0.326 4.286 3.960 -0.000 0.000 0.296 61 G C -2.097 172.830 174.900 0.045 0.000 1.306 61 G CA -0.622 44.500 45.100 0.036 0.000 0.836 61 G HN 0.493 nan 8.290 nan 0.000 0.517 62 D N -0.032 120.400 120.400 0.054 0.000 2.168 62 D HA 0.363 5.002 4.640 -0.000 0.000 0.246 62 D C 1.979 178.304 176.300 0.041 0.000 1.050 62 D CA -0.653 53.390 54.000 0.072 0.000 0.857 62 D CB 1.587 42.459 40.800 0.120 0.000 1.169 62 D HN 0.504 nan 8.370 nan 0.000 0.453 63 I N 0.899 121.485 120.570 0.027 0.000 2.700 63 I HA -0.062 4.108 4.170 -0.000 0.000 0.261 63 I C 1.478 177.557 176.117 -0.062 0.000 1.219 63 I CA 0.827 62.116 61.300 -0.019 0.000 1.463 63 I CB -0.133 37.857 38.000 -0.018 0.000 1.092 63 I HN 0.227 nan 8.210 nan 0.000 0.452 64 A N 0.474 123.260 122.820 -0.056 0.000 2.251 64 A HA -0.017 4.302 4.320 -0.000 0.000 0.209 64 A C 0.873 178.456 177.584 -0.001 0.000 1.187 64 A CA 0.226 52.216 52.037 -0.079 0.000 0.823 64 A CB -0.425 18.448 19.000 -0.211 0.000 0.846 64 A HN 0.474 nan 8.150 nan 0.000 0.486 65 D N 0.607 121.017 120.400 0.017 0.000 2.422 65 D HA 0.475 5.114 4.640 -0.000 0.000 0.227 65 D C 1.187 177.488 176.300 0.001 0.000 1.190 65 D CA 0.438 54.454 54.000 0.026 0.000 0.905 65 D CB 0.939 41.762 40.800 0.038 0.000 1.034 65 D HN 0.129 nan 8.370 nan 0.000 0.507 66 A N 4.009 126.826 122.820 -0.005 0.000 1.940 66 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 66 A C 1.938 179.520 177.584 -0.004 0.000 1.176 66 A CA 1.621 53.644 52.037 -0.023 0.000 0.631 66 A CB -0.403 18.580 19.000 -0.028 0.000 0.814 66 A HN 0.696 nan 8.150 nan 0.000 0.446 67 E N -0.607 119.598 120.200 0.009 0.000 2.047 67 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 67 E C 1.901 178.510 176.600 0.015 0.000 0.987 67 E CA 1.344 57.754 56.400 0.016 0.000 0.799 67 E CB -0.224 29.487 29.700 0.018 0.000 0.752 67 E HN 0.435 nan 8.360 nan 0.000 0.449 68 L N 0.514 121.745 121.223 0.013 0.000 2.027 68 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 68 L C 2.289 179.161 176.870 0.003 0.000 1.074 68 L CA 1.330 56.176 54.840 0.010 0.000 0.745 68 L CB -0.472 41.596 42.059 0.014 0.000 0.898 68 L HN 0.072 nan 8.230 nan 0.000 0.433 69 V N -0.012 119.900 119.914 -0.003 0.000 2.392 69 V HA -0.330 3.790 4.120 -0.000 0.000 0.249 69 V C 2.321 178.415 176.094 -0.001 0.000 1.059 69 V CA 2.047 64.340 62.300 -0.011 0.000 1.051 69 V CB -0.798 31.005 31.823 -0.033 0.000 0.658 69 V HN 0.594 nan 8.190 nan 0.000 0.455 70 D N -0.047 120.368 120.400 0.025 0.000 2.117 70 D HA -0.220 4.419 4.640 -0.000 0.000 0.197 70 D C 2.258 178.567 176.300 0.014 0.000 0.987 70 D CA 1.470 55.521 54.000 0.085 0.000 0.829 70 D CB -0.195 40.668 40.800 0.106 0.000 0.961 70 D HN 0.351 nan 8.370 nan 0.000 0.460 71 K N -0.037 120.363 120.400 -0.000 0.000 2.063 71 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 71 K C 2.147 178.707 176.600 -0.068 0.000 1.048 71 K CA 1.027 57.299 56.287 -0.025 0.000 0.928 71 K CB -0.137 32.360 32.500 -0.005 0.000 0.713 71 K HN 0.259 nan 8.250 nan 0.000 0.442 72 L N 0.199 121.387 121.223 -0.058 0.000 2.072 72 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 72 L C 2.666 179.459 176.870 -0.128 0.000 1.079 72 L CA 0.975 55.778 54.840 -0.063 0.000 0.752 72 L CB -0.534 41.511 42.059 -0.024 0.000 0.906 72 L HN 0.216 nan 8.230 nan 0.000 0.436 73 A N 0.329 123.044 122.820 -0.175 0.000 2.019 73 A HA -0.099 4.220 4.320 -0.000 0.000 0.219 73 A C 2.478 179.673 177.584 -0.647 0.000 1.164 73 A CA 1.474 53.342 52.037 -0.282 0.000 0.644 73 A CB -0.553 18.361 19.000 -0.142 0.000 0.805 73 A HN 0.386 nan 8.150 nan 0.000 0.449 74 A N -0.420 121.918 122.820 -0.803 0.000 2.125 74 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 74 A C 1.875 179.230 177.584 -0.381 0.000 1.156 74 A CA 1.534 53.030 52.037 -0.902 0.000 0.671 74 A CB -0.247 18.495 19.000 -0.429 0.000 0.794 74 A HN 0.535 nan 8.150 nan 0.000 0.459 75 K N -0.991 119.264 120.400 -0.240 0.000 2.358 75 K HA 0.429 4.749 4.320 -0.000 0.000 0.200 75 K C 0.293 176.852 176.600 -0.067 0.000 1.030 75 K CA 0.329 56.546 56.287 -0.116 0.000 1.097 75 K CB 0.613 33.067 32.500 -0.076 0.000 0.862 75 K HN 0.393 nan 8.250 nan 0.000 0.534 76 A N 1.683 124.452 122.820 -0.085 0.000 2.322 76 A HA 0.314 4.634 4.320 -0.000 0.000 0.327 76 A C -0.350 177.245 177.584 0.018 0.000 1.134 76 A CA -0.628 51.401 52.037 -0.014 0.000 0.831 76 A CB 0.759 19.748 19.000 -0.019 0.000 1.288 76 A HN 0.189 nan 8.150 nan 0.000 0.472 77 D N -1.095 119.347 120.400 0.069 0.000 2.469 77 D HA 0.502 5.142 4.640 -0.000 0.000 0.213 77 D C -0.022 176.301 176.300 0.039 0.000 1.135 77 D CA 0.690 54.763 54.000 0.122 0.000 0.834 77 D CB 0.520 41.455 40.800 0.225 0.000 1.009 77 D HN 0.877 nan 8.370 nan 0.000 0.507 78 A N -0.050 122.734 122.820 -0.061 0.000 2.599 78 A HA 0.619 4.939 4.320 -0.000 0.000 0.294 78 A C -1.824 175.689 177.584 -0.119 0.000 1.055 78 A CA -0.837 51.067 52.037 -0.221 0.000 0.683 78 A CB 0.847 19.460 19.000 -0.645 0.000 1.278 78 A HN 0.106 nan 8.150 nan 0.000 0.412 79 I N 1.467 121.956 120.570 -0.135 0.000 2.418 79 I HA 0.480 4.650 4.170 -0.000 0.000 0.287 79 I C -0.844 175.090 176.117 -0.305 0.000 1.008 79 I CA -0.978 60.238 61.300 -0.140 0.000 1.104 79 I CB 2.036 40.008 38.000 -0.046 0.000 1.264 79 I HN 0.340 nan 8.210 nan 0.000 0.438 80 V N 5.189 124.980 119.914 -0.205 0.000 2.357 80 V HA 0.235 4.355 4.120 -0.000 0.000 0.284 80 V C -0.505 175.442 176.094 -0.244 0.000 1.018 80 V CA -0.660 61.473 62.300 -0.278 0.000 0.841 80 V CB 1.109 32.819 31.823 -0.189 0.000 0.991 80 V HN 0.591 nan 8.190 nan 0.000 0.437 81 H N 4.482 123.207 119.070 -0.575 0.000 2.690 81 H HA 0.428 4.983 4.556 -0.001 0.000 0.280 81 H C -0.478 174.582 175.328 -0.447 0.000 1.138 81 H CA -0.728 55.070 56.048 -0.416 0.000 1.241 81 H CB 0.488 29.992 29.762 -0.430 0.000 1.394 81 H HN 0.599 nan 8.280 nan 0.000 0.489 82 Y N 2.578 122.703 120.300 -0.291 0.000 2.481 82 Y HA 0.368 4.918 4.550 -0.001 0.000 0.258 82 Y C 1.537 177.277 175.900 -0.266 0.000 1.103 82 Y CA 0.328 58.234 58.100 -0.324 0.000 1.287 82 Y CB 0.246 38.583 38.460 -0.206 0.000 1.108 82 Y HN 0.678 nan 8.280 nan 0.000 0.529 83 A N 1.544 124.366 122.820 0.004 0.000 2.545 83 A HA 0.509 4.829 4.320 -0.000 0.000 0.253 83 A C 0.315 177.910 177.584 0.018 0.000 1.074 83 A CA 0.782 52.862 52.037 0.071 0.000 0.760 83 A CB -0.753 18.352 19.000 0.176 0.000 1.005 83 A HN 0.359 nan 8.150 nan 0.000 0.506 84 A N 2.769 125.603 122.820 0.024 0.000 2.597 84 A HA 0.631 4.951 4.320 -0.000 0.000 0.292 84 A C -0.811 176.769 177.584 -0.006 0.000 1.057 84 A CA -0.738 51.323 52.037 0.039 0.000 0.674 84 A CB 0.726 19.774 19.000 0.080 0.000 1.278 84 A HN 0.681 nan 8.150 nan 0.000 0.416 85 E N 1.152 121.295 120.200 -0.095 0.000 2.259 85 E HA 0.334 4.684 4.350 -0.000 0.000 0.281 85 E C 0.657 177.265 176.600 0.013 0.000 1.037 85 E CA 0.608 56.802 56.400 -0.344 0.000 0.854 85 E CB 1.359 30.300 29.700 -1.265 0.000 1.051 85 E HN 0.731 nan 8.360 nan 0.000 0.409 86 S N 2.206 117.953 115.700 0.078 0.000 2.603 86 S HA 0.024 4.493 4.470 -0.000 0.000 0.232 86 S C 0.265 174.702 174.600 -0.271 0.000 1.016 86 S CA -0.188 57.997 58.200 -0.025 0.000 0.976 86 S CB 0.112 63.346 63.200 0.056 0.000 0.921 86 S HN 0.434 nan 8.310 nan 0.000 0.516 87 H N 2.377 121.445 119.070 -0.003 0.000 2.551 87 H HA 0.538 5.093 4.556 -0.000 0.000 0.321 87 H C 0.834 176.166 175.328 0.008 0.000 1.028 87 H CA -1.018 55.030 56.048 0.001 0.000 1.215 87 H CB 0.567 30.417 29.762 0.146 0.000 1.414 87 H HN 0.010 nan 8.280 nan 0.000 0.480 88 N N 3.259 121.843 118.700 -0.193 0.000 2.060 88 N HA -0.200 4.540 4.740 -0.000 0.000 0.195 88 N C 0.721 176.038 175.510 -0.322 0.000 1.028 88 N CA 1.644 54.588 53.050 -0.176 0.000 0.861 88 N CB 0.228 38.706 38.487 -0.014 0.000 1.029 88 N HN 0.709 nan 8.380 nan 0.000 0.428 89 D N 0.781 120.812 120.400 -0.614 0.000 2.117 89 D HA -0.076 4.564 4.640 -0.000 0.000 0.197 89 D C 1.482 177.621 176.300 -0.269 0.000 0.987 89 D CA 0.736 54.500 54.000 -0.394 0.000 0.829 89 D CB -0.380 40.269 40.800 -0.252 0.000 0.961 89 D HN 0.261 nan 8.370 nan 0.000 0.460 90 N N 0.753 119.311 118.700 -0.236 0.000 2.166 90 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 90 N C 1.909 177.394 175.510 -0.041 0.000 1.019 90 N CA 1.172 54.223 53.050 0.002 0.000 0.856 90 N CB -0.481 38.142 38.487 0.226 0.000 0.993 90 N HN 0.188 nan 8.380 nan 0.000 0.426 91 S N 0.622 116.102 115.700 -0.367 0.000 2.419 91 S HA -0.016 4.454 4.470 -0.000 0.000 0.233 91 S C 1.962 176.346 174.600 -0.360 0.000 1.016 91 S CA 0.555 58.245 58.200 -0.850 0.000 0.974 91 S CB -0.456 61.947 63.200 -1.327 0.000 0.786 91 S HN 0.253 nan 8.310 nan 0.000 0.492 92 L N 1.170 122.255 121.223 -0.230 0.000 2.240 92 L HA 0.078 4.418 4.340 -0.000 0.000 0.211 92 L C 2.333 179.148 176.870 -0.092 0.000 1.106 92 L CA 0.709 55.465 54.840 -0.140 0.000 0.793 92 L CB -0.510 41.478 42.059 -0.117 0.000 0.927 92 L HN 0.309 nan 8.230 nan 0.000 0.446 93 N N -0.784 117.869 118.700 -0.078 0.000 2.333 93 N HA -0.061 4.679 4.740 -0.000 0.000 0.178 93 N C 0.118 175.619 175.510 -0.015 0.000 1.018 93 N CA 0.885 53.910 53.050 -0.042 0.000 0.882 93 N CB 0.185 38.648 38.487 -0.040 0.000 0.984 93 N HN 0.149 nan 8.380 nan 0.000 0.434 94 D N -0.865 119.540 120.400 0.008 0.000 2.351 94 D HA 0.209 4.849 4.640 -0.000 0.000 0.235 94 D C -2.340 174.038 176.300 0.131 0.000 1.331 94 D CA -1.393 52.644 54.000 0.060 0.000 0.959 94 D CB 1.360 42.206 40.800 0.076 0.000 1.432 94 D HN -0.139 nan 8.370 nan 0.000 0.544 95 P HA -0.050 nan 4.420 nan 0.000 0.226 95 P C 1.501 178.962 177.300 0.269 0.000 1.153 95 P CA 0.366 63.534 63.100 0.113 0.000 0.777 95 P CB 0.440 32.150 31.700 0.017 0.000 0.794 96 S N 1.107 116.924 115.700 0.196 0.000 2.369 96 S HA -0.125 4.344 4.470 -0.000 0.000 0.225 96 S C -0.426 174.303 174.600 0.216 0.000 1.043 96 S CA 2.164 60.466 58.200 0.170 0.000 1.074 96 S CB -1.692 61.569 63.200 0.103 0.000 0.962 96 S HN 0.175 nan 8.310 nan 0.000 0.433 97 P HA -0.006 nan 4.420 nan 0.000 0.223 97 P C 0.895 178.274 177.300 0.131 0.000 1.151 97 P CA 0.896 64.079 63.100 0.138 0.000 0.787 97 P CB -0.276 31.442 31.700 0.030 0.000 0.788 98 F N 0.005 120.053 119.950 0.164 0.000 2.146 98 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 98 F C 2.519 178.420 175.800 0.168 0.000 1.096 98 F CA 0.913 59.018 58.000 0.175 0.000 1.275 98 F CB -1.180 37.919 39.000 0.165 0.000 1.008 98 F HN -0.214 nan 8.300 nan 0.000 0.480 99 I N -0.120 120.647 120.570 0.328 0.000 2.179 99 I HA -0.315 3.854 4.170 -0.000 0.000 0.242 99 I C 2.462 178.739 176.117 0.267 0.000 1.088 99 I CA 1.993 63.436 61.300 0.239 0.000 1.357 99 I CB -1.461 36.641 38.000 0.170 0.000 1.051 99 I HN 0.248 nan 8.210 nan 0.000 0.409 100 H N 0.742 119.905 119.070 0.156 0.000 2.276 100 H HA -0.105 4.451 4.556 -0.000 0.000 0.301 100 H C 2.249 177.653 175.328 0.127 0.000 1.073 100 H CA 2.552 58.678 56.048 0.130 0.000 1.311 100 H CB -0.019 29.799 29.762 0.093 0.000 1.379 100 H HN 0.108 nan 8.280 nan 0.000 0.494 101 T N 0.382 115.016 114.554 0.134 0.000 2.770 101 T HA -0.085 4.265 4.350 -0.000 0.000 0.263 101 T C 1.724 176.473 174.700 0.082 0.000 1.039 101 T CA 1.245 63.367 62.100 0.037 0.000 1.142 101 T CB -0.185 68.737 68.868 0.089 0.000 0.868 101 T HN 0.389 nan 8.240 nan 0.000 0.435 102 N N 0.422 119.215 118.700 0.154 0.000 2.216 102 N HA 0.066 4.806 4.740 -0.000 0.000 0.183 102 N C 1.308 176.954 175.510 0.227 0.000 1.017 102 N CA 0.779 53.947 53.050 0.198 0.000 0.861 102 N CB -0.291 38.331 38.487 0.226 0.000 0.986 102 N HN 0.322 nan 8.380 nan 0.000 0.428 103 F N 0.902 120.889 119.950 0.062 0.000 2.289 103 F HA 0.202 4.729 4.527 -0.000 0.000 0.280 103 F C 1.909 177.712 175.800 0.006 0.000 1.045 103 F CA 0.251 58.267 58.000 0.027 0.000 1.236 103 F CB -0.135 38.877 39.000 0.018 0.000 1.116 103 F HN -0.212 nan 8.300 nan 0.000 0.550 104 I N 0.907 121.538 120.570 0.102 0.000 2.286 104 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 104 I C 2.695 178.758 176.117 -0.090 0.000 1.115 104 I CA 1.607 62.906 61.300 -0.001 0.000 1.392 104 I CB -2.317 35.697 38.000 0.023 0.000 1.065 104 I HN 0.334 nan 8.210 nan 0.000 0.418 105 G N 0.377 109.094 108.800 -0.138 0.000 2.421 105 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.216 105 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.216 105 G C 1.694 176.488 174.900 -0.177 0.000 1.171 105 G CA 1.336 46.349 45.100 -0.144 0.000 0.775 105 G HN 0.321 nan 8.290 nan 0.000 0.543 106 T N 0.047 114.520 114.554 -0.134 0.000 2.708 106 T HA -0.183 4.166 4.350 -0.000 0.000 0.266 106 T C 1.963 176.401 174.700 -0.436 0.000 1.037 106 T CA 1.409 63.378 62.100 -0.218 0.000 1.146 106 T CB -0.372 68.457 68.868 -0.066 0.000 0.865 106 T HN 0.394 nan 8.240 nan 0.000 0.435 107 Y N 2.365 122.302 120.300 -0.605 0.000 2.114 107 Y HA -0.232 4.318 4.550 -0.000 0.000 0.282 107 Y C 2.458 178.077 175.900 -0.467 0.000 1.165 107 Y CA 1.798 59.488 58.100 -0.683 0.000 1.148 107 Y CB -1.056 37.033 38.460 -0.619 0.000 0.972 107 Y HN 0.126 nan 8.280 nan 0.000 0.504 108 T N 1.570 115.772 114.554 -0.587 0.000 2.746 108 T HA -0.181 4.168 4.350 -0.000 0.000 0.267 108 T C 2.025 176.463 174.700 -0.436 0.000 1.039 108 T CA 1.897 63.665 62.100 -0.553 0.000 1.142 108 T CB -0.567 68.138 68.868 -0.273 0.000 0.866 108 T HN 0.351 nan 8.240 nan 0.000 0.444 109 L N 0.285 121.282 121.223 -0.377 0.000 2.093 109 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 109 L C 2.488 179.121 176.870 -0.394 0.000 1.085 109 L CA 0.975 55.648 54.840 -0.278 0.000 0.755 109 L CB -0.611 41.328 42.059 -0.201 0.000 0.904 109 L HN 0.231 nan 8.230 nan 0.000 0.435 110 L N -0.619 120.206 121.223 -0.664 0.000 2.083 110 L HA -0.180 4.159 4.340 -0.000 0.000 0.209 110 L C 2.756 179.373 176.870 -0.422 0.000 1.083 110 L CA 1.015 55.386 54.840 -0.781 0.000 0.752 110 L CB -0.438 40.925 42.059 -1.161 0.000 0.899 110 L HN 0.280 nan 8.230 nan 0.000 0.433 111 E N 0.042 119.995 120.200 -0.412 0.000 2.106 111 E HA -0.175 4.174 4.350 -0.000 0.000 0.192 111 E C 2.267 178.763 176.600 -0.174 0.000 0.984 111 E CA 1.264 57.521 56.400 -0.238 0.000 0.806 111 E CB -0.120 29.360 29.700 -0.365 0.000 0.750 111 E HN 0.468 nan 8.360 nan 0.000 0.458 112 A N 1.493 124.222 122.820 -0.152 0.000 1.902 112 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 112 A C 2.415 180.044 177.584 0.075 0.000 1.181 112 A CA 1.922 53.964 52.037 0.008 0.000 0.623 112 A CB -0.498 18.522 19.000 0.033 0.000 0.818 112 A HN 0.262 nan 8.150 nan 0.000 0.443 113 A N -0.322 122.493 122.820 -0.009 0.000 1.930 113 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 113 A C 2.227 179.825 177.584 0.023 0.000 1.175 113 A CA 1.701 53.762 52.037 0.040 0.000 0.627 113 A CB -0.456 18.539 19.000 -0.008 0.000 0.815 113 A HN 0.577 nan 8.150 nan 0.000 0.443 114 R N -0.020 120.459 120.500 -0.034 0.000 2.075 114 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 114 R C 2.251 178.481 176.300 -0.117 0.000 1.126 114 R CA 1.869 57.933 56.100 -0.060 0.000 0.963 114 R CB -0.283 29.952 30.300 -0.109 0.000 0.858 114 R HN 0.514 nan 8.270 nan 0.000 0.435 115 K N -0.559 119.738 120.400 -0.172 0.000 2.032 115 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 115 K C 1.244 177.591 176.600 -0.422 0.000 1.048 115 K CA 1.778 57.861 56.287 -0.341 0.000 0.927 115 K CB -0.117 32.097 32.500 -0.477 0.000 0.712 115 K HN 0.310 nan 8.250 nan 0.000 0.441 116 Y N 0.191 120.472 120.300 -0.031 0.000 2.466 116 Y HA 0.059 4.609 4.550 -0.000 0.000 0.272 116 Y C -0.041 175.863 175.900 0.006 0.000 1.169 116 Y CA 0.182 58.276 58.100 -0.010 0.000 1.285 116 Y CB 0.446 38.904 38.460 -0.003 0.000 1.078 116 Y HN 0.230 nan 8.280 nan 0.000 0.523 117 D N 1.421 121.876 120.400 0.092 0.000 2.705 117 D HA -0.200 4.439 4.640 -0.000 0.000 0.240 117 D C -0.533 175.834 176.300 0.112 0.000 1.137 117 D CA 0.684 54.731 54.000 0.080 0.000 0.677 117 D CB -1.231 39.604 40.800 0.057 0.000 1.049 117 D HN 0.553 nan 8.370 nan 0.000 0.427 118 I N -2.976 117.668 120.570 0.123 0.000 2.910 118 I HA 0.696 4.865 4.170 -0.000 0.000 0.310 118 I C 0.515 176.690 176.117 0.096 0.000 1.043 118 I CA -1.567 59.800 61.300 0.113 0.000 1.053 118 I CB 1.476 39.537 38.000 0.102 0.000 1.242 118 I HN -0.122 nan 8.210 nan 0.000 0.452 119 R N 2.336 122.861 120.500 0.041 0.000 2.590 119 R HA 0.365 4.705 4.340 -0.000 0.000 0.274 119 R C -1.679 174.628 176.300 0.012 0.000 1.061 119 R CA 0.321 56.411 56.100 -0.016 0.000 1.081 119 R CB 0.327 30.469 30.300 -0.263 0.000 0.984 119 R HN 0.662 nan 8.270 nan 0.000 0.448 120 F N 3.523 123.420 119.950 -0.087 0.000 2.557 120 F HA 0.297 4.824 4.527 -0.001 0.000 0.316 120 F C -1.391 174.385 175.800 -0.039 0.000 1.141 120 F CA -0.809 57.147 58.000 -0.073 0.000 0.922 120 F CB 1.265 40.227 39.000 -0.063 0.000 1.194 120 F HN 0.699 nan 8.300 nan 0.000 0.443 121 H N 4.025 122.766 119.070 -0.547 0.000 2.539 121 H HA 0.328 4.884 4.556 -0.000 0.000 0.332 121 H C -1.492 173.528 175.328 -0.513 0.000 1.031 121 H CA -0.552 55.265 56.048 -0.384 0.000 1.206 121 H CB 0.617 30.165 29.762 -0.358 0.000 1.446 121 H HN 0.688 nan 8.280 nan 0.000 0.496 122 H N 4.384 122.871 119.070 -0.973 0.000 2.594 122 H HA 0.367 4.923 4.556 -0.001 0.000 0.304 122 H C -0.942 173.968 175.328 -0.696 0.000 1.068 122 H CA -0.539 55.161 56.048 -0.580 0.000 1.308 122 H CB 0.395 30.090 29.762 -0.111 0.000 1.409 122 H HN 0.390 nan 8.280 nan 0.000 0.460 123 V N 5.393 124.770 119.914 -0.895 0.000 2.385 123 V HA 0.303 4.423 4.120 -0.000 0.000 0.269 123 V C 0.422 176.137 176.094 -0.633 0.000 1.043 123 V CA -0.035 61.854 62.300 -0.686 0.000 0.906 123 V CB 0.621 31.922 31.823 -0.870 0.000 0.995 123 V HN 0.846 nan 8.190 nan 0.000 0.467 124 S N 3.253 118.736 115.700 -0.363 0.000 2.851 124 S HA 0.765 5.234 4.470 -0.000 0.000 0.317 124 S C -0.400 174.112 174.600 -0.147 0.000 1.144 124 S CA -0.234 57.802 58.200 -0.274 0.000 0.862 124 S CB 2.305 65.366 63.200 -0.232 0.000 1.259 124 S HN 0.814 nan 8.310 nan 0.000 0.564 125 T N -0.103 114.342 114.554 -0.182 0.000 2.906 125 T HA 0.384 4.734 4.350 -0.000 0.000 0.295 125 T C 0.050 174.592 174.700 -0.263 0.000 1.075 125 T CA -0.206 61.794 62.100 -0.165 0.000 1.005 125 T CB 1.135 69.945 68.868 -0.097 0.000 1.136 125 T HN 0.696 nan 8.240 nan 0.000 0.498 126 D N 1.493 121.767 120.400 -0.211 0.000 2.310 126 D HA -0.095 4.544 4.640 -0.000 0.000 0.212 126 D C 1.154 177.174 176.300 -0.468 0.000 0.965 126 D CA 0.973 54.859 54.000 -0.191 0.000 0.879 126 D CB -0.116 40.699 40.800 0.024 0.000 0.921 126 D HN 0.796 nan 8.370 nan 0.000 0.510 127 E N 0.435 120.315 120.200 -0.535 0.000 2.409 127 E HA -0.086 4.264 4.350 -0.000 0.000 0.198 127 E C 2.261 178.573 176.600 -0.480 0.000 1.024 127 E CA 0.857 56.955 56.400 -0.503 0.000 0.861 127 E CB -0.043 29.500 29.700 -0.261 0.000 0.788 127 E HN 0.436 nan 8.360 nan 0.000 0.521 128 V N -1.483 117.991 119.914 -0.734 0.000 2.720 128 V HA -0.252 3.868 4.120 -0.000 0.000 0.256 128 V C 1.536 177.053 176.094 -0.963 0.000 1.082 128 V CA 1.410 63.114 62.300 -0.993 0.000 1.101 128 V CB -1.040 29.886 31.823 -1.496 0.000 0.693 128 V HN 0.230 nan 8.190 nan 0.000 0.479 129 Y N 1.917 121.837 120.300 -0.634 0.000 2.490 129 Y HA 0.539 5.088 4.550 -0.001 0.000 0.281 129 Y C 1.851 177.567 175.900 -0.307 0.000 1.174 129 Y CA 0.333 58.084 58.100 -0.581 0.000 1.295 129 Y CB -0.049 37.670 38.460 -1.236 0.000 1.062 129 Y HN 0.584 nan 8.280 nan 0.000 0.522 130 G N 0.472 109.236 108.800 -0.059 0.000 2.512 130 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.240 130 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.240 130 G C -1.215 173.926 174.900 0.401 0.000 1.246 130 G CA -0.261 44.924 45.100 0.143 0.000 0.919 130 G HN 0.187 nan 8.290 nan 0.000 0.577 131 D N -0.028 120.569 120.400 0.329 0.000 2.228 131 D HA 0.765 5.405 4.640 -0.000 0.000 0.247 131 D C 0.190 176.635 176.300 0.241 0.000 0.995 131 D CA -0.248 53.915 54.000 0.272 0.000 0.903 131 D CB 1.371 42.234 40.800 0.104 0.000 1.205 131 D HN 0.521 nan 8.370 nan 0.000 0.459 132 L N 2.155 123.444 121.223 0.109 0.000 2.341 132 L HA 0.522 4.862 4.340 -0.000 0.000 0.267 132 L C -2.221 174.622 176.870 -0.046 0.000 1.009 132 L CA -2.005 52.843 54.840 0.013 0.000 0.819 132 L CB 2.151 44.144 42.059 -0.109 0.000 1.323 132 L HN 0.195 nan 8.230 nan 0.000 0.425 133 P HA 0.145 nan 4.420 nan 0.000 0.272 133 P C -0.632 176.618 177.300 -0.083 0.000 1.230 133 P CA -0.351 62.713 63.100 -0.061 0.000 0.788 133 P CB 0.422 32.092 31.700 -0.050 0.000 0.949 134 L N 1.814 122.987 121.223 -0.084 0.000 2.483 134 L HA 0.091 4.431 4.340 -0.000 0.000 0.275 134 L C 2.165 178.986 176.870 -0.081 0.000 1.220 134 L CA 0.050 54.839 54.840 -0.084 0.000 0.833 134 L CB -0.015 41.999 42.059 -0.076 0.000 1.102 134 L HN 0.433 nan 8.230 nan 0.000 0.490 135 R N 1.102 121.558 120.500 -0.072 0.000 2.091 135 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 135 R C 1.962 178.191 176.300 -0.119 0.000 1.136 135 R CA 1.945 58.004 56.100 -0.068 0.000 0.959 135 R CB -0.242 30.045 30.300 -0.022 0.000 0.856 135 R HN 0.777 nan 8.270 nan 0.000 0.437 136 E N 0.490 120.630 120.200 -0.101 0.000 2.333 136 E HA -0.182 4.168 4.350 -0.000 0.000 0.198 136 E C 0.358 176.864 176.600 -0.157 0.000 1.007 136 E CA 1.250 57.570 56.400 -0.133 0.000 0.845 136 E CB 0.008 29.668 29.700 -0.067 0.000 0.766 136 E HN 0.281 nan 8.360 nan 0.000 0.507 137 D N 0.579 120.904 120.400 -0.124 0.000 2.368 137 D HA 0.213 4.852 4.640 -0.000 0.000 0.218 137 D C -0.092 176.143 176.300 -0.108 0.000 1.112 137 D CA 0.097 54.035 54.000 -0.104 0.000 0.834 137 D CB 0.499 41.255 40.800 -0.073 0.000 0.953 137 D HN 0.196 nan 8.370 nan 0.000 0.505 138 L N 1.214 122.350 121.223 -0.144 0.000 2.329 138 L HA 0.273 4.612 4.340 -0.000 0.000 0.279 138 L C -1.414 175.373 176.870 -0.137 0.000 1.014 138 L CA -1.889 52.884 54.840 -0.112 0.000 0.814 138 L CB 2.439 44.449 42.059 -0.083 0.000 1.257 138 L HN -0.312 nan 8.230 nan 0.000 0.424 139 P HA -0.091 nan 4.420 nan 0.000 0.220 139 P C 1.072 178.390 177.300 0.031 0.000 1.148 139 P CA 0.843 63.923 63.100 -0.034 0.000 0.803 139 P CB 0.290 31.984 31.700 -0.009 0.000 0.782 140 G N -2.308 106.516 108.800 0.040 0.000 3.233 140 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.234 140 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.234 140 G C -0.287 174.729 174.900 0.193 0.000 1.137 140 G CA -0.188 44.980 45.100 0.112 0.000 0.763 140 G HN 0.213 nan 8.290 nan 0.000 0.549 141 H N -1.713 117.347 119.070 -0.017 0.000 2.899 141 H HA -0.200 4.355 4.556 -0.001 0.000 0.282 141 H C 1.888 177.201 175.328 -0.025 0.000 1.198 141 H CA 1.120 57.157 56.048 -0.019 0.000 1.140 141 H CB -1.336 28.418 29.762 -0.013 0.000 1.317 141 H HN 0.964 nan 8.280 nan 0.000 0.375 142 G N -0.983 107.843 108.800 0.043 0.000 2.213 142 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.236 142 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.236 142 G C 0.834 175.738 174.900 0.006 0.000 0.991 142 G CA 0.502 45.604 45.100 0.003 0.000 0.629 142 G HN 0.460 nan 8.290 nan 0.000 0.517 143 E N 0.544 120.764 120.200 0.032 0.000 2.474 143 E HA 0.409 4.759 4.350 -0.000 0.000 0.195 143 E C 1.611 178.222 176.600 0.019 0.000 1.039 143 E CA 0.716 57.130 56.400 0.023 0.000 0.881 143 E CB 0.264 29.981 29.700 0.028 0.000 0.970 143 E HN 0.666 nan 8.360 nan 0.000 0.486 144 G N 1.070 109.881 108.800 0.018 0.000 2.528 144 G HA2 0.374 4.333 3.960 -0.000 0.000 0.289 144 G HA3 0.374 4.333 3.960 -0.000 0.000 0.289 144 G C -2.482 172.422 174.900 0.006 0.000 1.192 144 G CA -1.403 43.706 45.100 0.015 0.000 0.921 144 G HN -0.080 nan 8.290 nan 0.000 0.512 145 P HA 0.199 nan 4.420 nan 0.000 0.263 145 P C 0.881 178.184 177.300 0.005 0.000 1.195 145 P CA 1.272 64.376 63.100 0.006 0.000 0.762 145 P CB 0.936 32.641 31.700 0.009 0.000 0.799 146 G N 2.879 111.681 108.800 0.004 0.000 2.179 146 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.260 146 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.260 146 G C 0.749 175.647 174.900 -0.005 0.000 0.977 146 G CA 0.006 45.112 45.100 0.011 0.000 0.641 146 G HN 0.571 nan 8.290 nan 0.000 0.533 147 E N -0.118 120.065 120.200 -0.027 0.000 2.474 147 E HA 0.155 4.505 4.350 -0.000 0.000 0.194 147 E C 0.912 177.439 176.600 -0.122 0.000 1.041 147 E CA 0.499 56.864 56.400 -0.058 0.000 0.874 147 E CB 0.284 29.962 29.700 -0.036 0.000 0.914 147 E HN 0.504 nan 8.360 nan 0.000 0.498 148 K N 0.124 120.450 120.400 -0.125 0.000 2.482 148 K HA 0.374 4.694 4.320 -0.000 0.000 0.257 148 K C -0.854 175.667 176.600 -0.132 0.000 0.969 148 K CA -0.725 55.432 56.287 -0.218 0.000 0.842 148 K CB 1.684 34.113 32.500 -0.119 0.000 1.359 148 K HN -0.137 nan 8.250 nan 0.000 0.441 149 F N 1.399 121.288 119.950 -0.102 0.000 2.443 149 F HA 0.134 4.661 4.527 -0.001 0.000 0.353 149 F C 1.320 176.976 175.800 -0.241 0.000 1.101 149 F CA -0.021 57.825 58.000 -0.257 0.000 1.226 149 F CB 1.036 39.819 39.000 -0.362 0.000 1.140 149 F HN 0.529 nan 8.300 nan 0.000 0.557 150 T N -0.734 113.764 114.554 -0.092 0.000 2.858 150 T HA 0.592 4.942 4.350 -0.000 0.000 0.285 150 T C 0.682 175.298 174.700 -0.139 0.000 1.052 150 T CA -0.427 61.625 62.100 -0.080 0.000 1.009 150 T CB 1.577 70.425 68.868 -0.033 0.000 1.241 150 T HN 0.559 nan 8.240 nan 0.000 0.542 151 A N -0.160 122.632 122.820 -0.047 0.000 2.172 151 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 151 A C 1.699 179.283 177.584 -0.000 0.000 1.154 151 A CA 0.798 52.831 52.037 -0.006 0.000 0.701 151 A CB -0.691 18.288 19.000 -0.036 0.000 0.789 151 A HN 0.734 nan 8.150 nan 0.000 0.465 152 E N 0.048 120.232 120.200 -0.026 0.000 2.474 152 E HA 0.067 4.417 4.350 -0.000 0.000 0.195 152 E C 0.049 176.648 176.600 -0.002 0.000 1.039 152 E CA 0.140 56.533 56.400 -0.011 0.000 0.881 152 E CB -0.459 29.232 29.700 -0.014 0.000 0.970 152 E HN 0.377 nan 8.360 nan 0.000 0.486 153 T N 2.596 117.120 114.554 -0.050 0.000 2.930 153 T HA 0.106 4.456 4.350 -0.000 0.000 0.306 153 T C 0.454 175.250 174.700 0.161 0.000 1.045 153 T CA -0.381 61.696 62.100 -0.039 0.000 1.134 153 T CB 0.290 68.956 68.868 -0.336 0.000 0.961 153 T HN -0.039 nan 8.240 nan 0.000 0.545 154 N N 1.915 120.710 118.700 0.159 0.000 2.458 154 N HA 0.059 4.799 4.740 -0.000 0.000 0.258 154 N C -0.484 175.249 175.510 0.373 0.000 1.219 154 N CA 0.068 53.236 53.050 0.198 0.000 0.902 154 N CB 0.016 38.579 38.487 0.126 0.000 1.076 154 N HN 0.409 nan 8.380 nan 0.000 0.455 155 Y N 1.057 121.393 120.300 0.061 0.000 2.511 155 Y HA 0.109 4.658 4.550 -0.001 0.000 0.332 155 Y C 1.053 176.940 175.900 -0.022 0.000 1.177 155 Y CA -0.017 58.063 58.100 -0.034 0.000 1.422 155 Y CB 0.155 38.562 38.460 -0.089 0.000 1.271 155 Y HN 0.510 nan 8.280 nan 0.000 0.550 156 N N 3.291 122.010 118.700 0.032 0.000 2.658 156 N HA 0.140 4.880 4.740 -0.000 0.000 0.238 156 N C -3.223 172.269 175.510 -0.031 0.000 1.495 156 N CA -1.174 51.889 53.050 0.022 0.000 0.883 156 N CB 0.659 39.183 38.487 0.062 0.000 1.463 156 N HN 0.164 nan 8.380 nan 0.000 0.531 157 P HA 0.196 nan 4.420 nan 0.000 0.271 157 P C 0.122 177.397 177.300 -0.041 0.000 1.216 157 P CA -0.038 62.996 63.100 -0.109 0.000 0.776 157 P CB 1.541 33.131 31.700 -0.182 0.000 0.881 158 S N 0.299 115.995 115.700 -0.006 0.000 2.470 158 S HA 0.045 4.515 4.470 -0.000 0.000 0.222 158 S C 1.105 175.708 174.600 0.004 0.000 1.024 158 S CA 0.299 58.511 58.200 0.020 0.000 0.931 158 S CB -0.066 63.175 63.200 0.069 0.000 0.791 158 S HN 0.774 nan 8.310 nan 0.000 0.513 159 S N 0.332 116.028 115.700 -0.006 0.000 2.709 159 S HA 0.534 5.003 4.470 -0.000 0.000 0.302 159 S C -2.713 171.848 174.600 -0.064 0.000 1.127 159 S CA -1.424 56.762 58.200 -0.024 0.000 0.905 159 S CB 1.324 64.533 63.200 0.015 0.000 1.151 159 S HN -0.192 nan 8.310 nan 0.000 0.510 160 P HA -0.090 nan 4.420 nan 0.000 0.216 160 P C 1.131 178.356 177.300 -0.125 0.000 1.150 160 P CA 1.082 64.100 63.100 -0.136 0.000 0.837 160 P CB -0.214 31.363 31.700 -0.205 0.000 0.786 161 Y N 1.450 121.578 120.300 -0.288 0.000 2.089 161 Y HA -0.230 4.319 4.550 -0.001 0.000 0.282 161 Y C 2.421 178.332 175.900 0.019 0.000 1.139 161 Y CA 2.359 60.406 58.100 -0.089 0.000 1.123 161 Y CB -1.120 37.315 38.460 -0.042 0.000 0.980 161 Y HN 0.002 nan 8.280 nan 0.000 0.493 162 S N -0.624 114.897 115.700 -0.298 0.000 2.428 162 S HA -0.152 4.318 4.470 -0.000 0.000 0.230 162 S C 2.096 176.501 174.600 -0.324 0.000 1.014 162 S CA 1.056 58.995 58.200 -0.435 0.000 0.957 162 S CB -1.142 61.945 63.200 -0.188 0.000 0.784 162 S HN 0.609 nan 8.310 nan 0.000 0.499 163 S N 2.329 117.913 115.700 -0.194 0.000 2.387 163 S HA -0.121 4.349 4.470 -0.000 0.000 0.226 163 S C 2.125 176.660 174.600 -0.108 0.000 1.026 163 S CA 1.263 59.379 58.200 -0.141 0.000 0.972 163 S CB -1.546 61.597 63.200 -0.095 0.000 0.814 163 S HN 0.799 nan 8.310 nan 0.000 0.477 164 T N 0.080 114.588 114.554 -0.077 0.000 2.857 164 T HA 0.078 4.428 4.350 -0.000 0.000 0.266 164 T C 1.815 176.530 174.700 0.023 0.000 1.048 164 T CA 0.665 62.778 62.100 0.022 0.000 1.139 164 T CB -0.312 68.640 68.868 0.141 0.000 0.874 164 T HN 0.145 nan 8.240 nan 0.000 0.455 165 K N 1.891 122.205 120.400 -0.143 0.000 2.026 165 K HA 0.161 4.480 4.320 -0.000 0.000 0.208 165 K C 2.792 179.339 176.600 -0.088 0.000 1.048 165 K CA 1.525 57.717 56.287 -0.158 0.000 0.929 165 K CB -1.180 31.076 32.500 -0.407 0.000 0.713 165 K HN 0.506 nan 8.250 nan 0.000 0.439 166 A N 1.545 124.249 122.820 -0.193 0.000 1.908 166 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 166 A C 2.440 180.089 177.584 0.108 0.000 1.181 166 A CA 2.356 54.298 52.037 -0.158 0.000 0.627 166 A CB -0.719 18.105 19.000 -0.295 0.000 0.818 166 A HN 0.326 nan 8.150 nan 0.000 0.445 167 A N 0.342 123.215 122.820 0.088 0.000 1.908 167 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 167 A C 2.547 180.317 177.584 0.309 0.000 1.181 167 A CA 2.622 54.769 52.037 0.184 0.000 0.627 167 A CB -1.070 17.971 19.000 0.068 0.000 0.818 167 A HN 1.086 nan 8.150 nan 0.000 0.445 168 S N 0.290 116.149 115.700 0.265 0.000 2.368 168 S HA -0.200 4.270 4.470 -0.000 0.000 0.225 168 S C 1.446 176.000 174.600 -0.078 0.000 1.030 168 S CA 1.543 59.808 58.200 0.108 0.000 0.999 168 S CB -0.626 62.691 63.200 0.196 0.000 0.844 168 S HN 0.494 nan 8.310 nan 0.000 0.459 169 D N 2.108 122.549 120.400 0.069 0.000 2.104 169 D HA -0.037 4.603 4.640 -0.000 0.000 0.194 169 D C 1.991 178.294 176.300 0.006 0.000 0.994 169 D CA 1.208 55.234 54.000 0.043 0.000 0.830 169 D CB -0.538 40.422 40.800 0.266 0.000 0.959 169 D HN 0.386 nan 8.370 nan 0.000 0.452 170 L N 0.689 121.960 121.223 0.079 0.000 2.046 170 L HA -0.128 4.211 4.340 -0.000 0.000 0.208 170 L C 2.544 179.439 176.870 0.043 0.000 1.077 170 L CA 0.929 55.793 54.840 0.040 0.000 0.747 170 L CB -0.664 41.440 42.059 0.075 0.000 0.896 170 L HN 0.156 nan 8.230 nan 0.000 0.432 171 I N -3.462 117.122 120.570 0.022 0.000 2.315 171 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 171 I C 2.424 178.495 176.117 -0.077 0.000 1.117 171 I CA 0.835 62.128 61.300 -0.012 0.000 1.404 171 I CB -0.653 37.179 38.000 -0.281 0.000 1.071 171 I HN -0.113 nan 8.210 nan 0.000 0.419 172 V N 1.855 121.629 119.914 -0.234 0.000 2.255 172 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 172 V C 2.726 178.805 176.094 -0.025 0.000 1.051 172 V CA 2.386 64.548 62.300 -0.230 0.000 1.018 172 V CB -0.918 30.707 31.823 -0.330 0.000 0.641 172 V HN 0.444 nan 8.190 nan 0.000 0.445 173 K N 0.156 120.549 120.400 -0.012 0.000 2.097 173 K HA -0.095 4.224 4.320 -0.000 0.000 0.206 173 K C 2.272 178.902 176.600 0.049 0.000 1.049 173 K CA 1.428 57.722 56.287 0.013 0.000 0.933 173 K CB -0.438 32.047 32.500 -0.026 0.000 0.717 173 K HN 0.483 nan 8.250 nan 0.000 0.442 174 A N 0.723 123.603 122.820 0.101 0.000 1.969 174 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 174 A C 1.815 179.458 177.584 0.098 0.000 1.169 174 A CA 0.845 52.936 52.037 0.089 0.000 0.635 174 A CB -0.737 18.348 19.000 0.141 0.000 0.810 174 A HN 0.459 nan 8.150 nan 0.000 0.445 175 W N -0.064 121.195 121.300 -0.069 0.000 2.402 175 W HA -0.109 4.550 4.660 -0.001 0.000 0.286 175 W C 2.026 178.553 176.519 0.013 0.000 1.221 175 W CA 1.193 58.558 57.345 0.033 0.000 1.257 175 W CB -0.021 29.458 29.460 0.032 0.000 1.120 175 W HN 0.214 nan 8.180 nan 0.000 0.551 176 V N 0.490 120.503 119.914 0.165 0.000 2.261 176 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 176 V C 2.317 178.416 176.094 0.009 0.000 1.047 176 V CA 2.223 64.572 62.300 0.082 0.000 1.015 176 V CB -0.934 30.926 31.823 0.061 0.000 0.642 176 V HN 0.098 nan 8.190 nan 0.000 0.446 177 R N -0.096 120.380 120.500 -0.040 0.000 2.075 177 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 177 R C 2.347 178.544 176.300 -0.172 0.000 1.126 177 R CA 1.899 57.946 56.100 -0.089 0.000 0.963 177 R CB -0.224 30.021 30.300 -0.092 0.000 0.858 177 R HN 0.481 nan 8.270 nan 0.000 0.435 178 S N -0.855 114.651 115.700 -0.323 0.000 2.406 178 S HA 0.087 4.557 4.470 -0.000 0.000 0.224 178 S C 0.980 175.243 174.600 -0.561 0.000 1.030 178 S CA 0.706 58.546 58.200 -0.599 0.000 0.958 178 S CB 0.163 62.695 63.200 -1.113 0.000 0.811 178 S HN 0.356 nan 8.310 nan 0.000 0.489 179 F N -0.036 119.811 119.950 -0.171 0.000 2.746 179 F HA 0.334 4.861 4.527 -0.000 0.000 0.320 179 F C 1.564 177.321 175.800 -0.071 0.000 1.097 179 F CA -0.075 57.833 58.000 -0.154 0.000 1.195 179 F CB 0.767 39.625 39.000 -0.237 0.000 1.056 179 F HN 0.273 nan 8.300 nan 0.000 0.562 180 G N 1.680 110.542 108.800 0.102 0.000 2.160 180 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.251 180 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.251 180 G C 0.159 175.118 174.900 0.099 0.000 1.008 180 G CA 0.080 45.228 45.100 0.079 0.000 0.724 180 G HN 0.127 nan 8.290 nan 0.000 0.514 181 V N 0.134 120.130 119.914 0.136 0.000 2.788 181 V HA 0.077 4.196 4.120 -0.000 0.000 0.307 181 V C 1.316 177.472 176.094 0.104 0.000 1.069 181 V CA 0.810 63.182 62.300 0.121 0.000 1.173 181 V CB 1.021 32.933 31.823 0.149 0.000 0.925 181 V HN 0.378 nan 8.190 nan 0.000 0.492 182 K N 4.098 124.562 120.400 0.106 0.000 2.502 182 K HA 0.495 4.815 4.320 -0.000 0.000 0.244 182 K C 0.010 176.694 176.600 0.141 0.000 1.249 182 K CA 0.016 56.371 56.287 0.114 0.000 1.193 182 K CB 0.357 32.924 32.500 0.113 0.000 1.674 182 K HN 0.769 nan 8.250 nan 0.000 0.302 183 A N 1.244 124.152 122.820 0.146 0.000 2.340 183 A HA 0.616 4.936 4.320 -0.000 0.000 0.331 183 A C 0.051 177.734 177.584 0.166 0.000 1.140 183 A CA -0.598 51.556 52.037 0.194 0.000 0.801 183 A CB 0.966 20.078 19.000 0.187 0.000 1.234 183 A HN 0.410 nan 8.150 nan 0.000 0.469 184 T N -0.924 113.741 114.554 0.186 0.000 2.916 184 T HA 0.795 5.145 4.350 -0.000 0.000 0.292 184 T C -0.484 174.263 174.700 0.079 0.000 1.064 184 T CA -0.526 61.701 62.100 0.212 0.000 1.011 184 T CB 1.137 70.212 68.868 0.345 0.000 1.152 184 T HN 0.471 nan 8.240 nan 0.000 0.510 185 I N 1.710 122.349 120.570 0.115 0.000 2.582 185 I HA 0.518 4.688 4.170 -0.000 0.000 0.292 185 I C -0.267 175.940 176.117 0.150 0.000 1.066 185 I CA -0.955 60.354 61.300 0.015 0.000 1.053 185 I CB 2.521 40.579 38.000 0.096 0.000 1.241 185 I HN 0.931 nan 8.210 nan 0.000 0.421 186 S N 3.413 119.153 115.700 0.067 0.000 2.513 186 S HA 0.621 5.090 4.470 -0.000 0.000 0.299 186 S C -0.925 173.700 174.600 0.042 0.000 1.087 186 S CA -0.928 57.361 58.200 0.149 0.000 1.012 186 S CB 1.650 64.984 63.200 0.223 0.000 1.044 186 S HN 0.603 nan 8.310 nan 0.000 0.485 187 N N 0.722 119.453 118.700 0.052 0.000 2.483 187 N HA 0.546 5.286 4.740 -0.000 0.000 0.267 187 N C -1.405 174.096 175.510 -0.016 0.000 0.998 187 N CA -0.433 52.620 53.050 0.005 0.000 0.918 187 N CB 1.631 40.156 38.487 0.063 0.000 1.215 187 N HN 0.766 nan 8.380 nan 0.000 0.500 188 C N 2.097 121.338 119.300 -0.098 0.000 2.454 188 C HA 0.720 5.180 4.460 -0.000 0.000 0.336 188 C C 0.765 175.676 174.990 -0.130 0.000 1.189 188 C CA -0.384 58.519 59.018 -0.192 0.000 1.877 188 C CB 0.365 27.758 27.740 -0.578 0.000 2.348 188 C HN 0.874 nan 8.230 nan 0.000 0.508 189 S N 3.784 119.430 115.700 -0.090 0.000 2.641 189 S HA 0.295 4.765 4.470 -0.000 0.000 0.261 189 S C -0.210 174.353 174.600 -0.062 0.000 1.257 189 S CA -0.342 57.823 58.200 -0.059 0.000 0.983 189 S CB 0.037 63.232 63.200 -0.009 0.000 0.990 189 S HN 0.819 nan 8.310 nan 0.000 0.572 190 N N 1.978 120.613 118.700 -0.108 0.000 2.365 190 N HA 0.075 4.815 4.740 -0.000 0.000 0.265 190 N C -0.302 175.329 175.510 0.202 0.000 1.288 190 N CA 0.517 53.515 53.050 -0.086 0.000 0.869 190 N CB -0.426 37.681 38.487 -0.632 0.000 1.071 190 N HN 0.521 nan 8.380 nan 0.000 0.480 191 N N 1.432 120.332 118.700 0.335 0.000 2.524 191 N HA 0.277 5.017 4.740 -0.000 0.000 0.283 191 N C -0.838 175.131 175.510 0.764 0.000 1.142 191 N CA -0.394 52.929 53.050 0.455 0.000 0.984 191 N CB 0.959 39.614 38.487 0.280 0.000 1.155 191 N HN 0.542 nan 8.380 nan 0.000 0.467 192 Y N -1.418 119.186 120.300 0.506 0.000 2.638 192 Y HA 0.823 5.373 4.550 -0.000 0.000 0.339 192 Y C 0.039 175.993 175.900 0.090 0.000 1.084 192 Y CA -0.727 57.578 58.100 0.342 0.000 1.068 192 Y CB 1.481 40.065 38.460 0.206 0.000 1.294 192 Y HN 0.702 nan 8.280 nan 0.000 0.480 193 G N 0.369 109.109 108.800 -0.101 0.000 2.357 193 G HA2 0.253 4.212 3.960 -0.000 0.000 0.289 193 G HA3 0.253 4.212 3.960 -0.000 0.000 0.289 193 G C -3.478 171.253 174.900 -0.281 0.000 1.302 193 G CA -1.225 43.657 45.100 -0.364 0.000 0.936 193 G HN 0.568 nan 8.290 nan 0.000 0.513 194 P HA 0.452 nan 4.420 nan 0.000 0.269 194 P C -0.462 176.256 177.300 -0.971 0.000 1.209 194 P CA 0.768 63.045 63.100 -1.373 0.000 0.776 194 P CB -0.035 30.616 31.700 -1.749 0.000 0.876 195 Y N -2.345 116.977 120.300 -1.631 0.000 4.879 195 Y HA -0.243 4.307 4.550 -0.000 0.000 0.247 195 Y C 0.744 176.537 175.900 -0.178 0.000 0.985 195 Y CA 0.393 57.986 58.100 -0.846 0.000 2.000 195 Y CB -2.088 36.151 38.460 -0.370 0.000 1.519 195 Y HN 0.412 nan 8.280 nan 0.000 0.613 196 Q N 1.443 120.996 119.800 -0.411 0.000 2.288 196 Q HA 0.109 4.449 4.340 -0.000 0.000 0.254 196 Q C 0.504 176.608 176.000 0.173 0.000 0.932 196 Q CA -0.482 54.953 55.803 -0.615 0.000 0.902 196 Q CB 0.538 28.506 28.738 -1.283 0.000 1.203 196 Q HN 0.352 nan 8.270 nan 0.000 0.415 197 H N 4.489 123.645 119.070 0.144 0.000 2.972 197 H HA -0.050 4.506 4.556 -0.001 0.000 0.343 197 H C 0.981 176.373 175.328 0.107 0.000 1.054 197 H CA 0.742 56.909 56.048 0.198 0.000 1.412 197 H CB 0.708 30.556 29.762 0.143 0.000 1.385 197 H HN 0.793 nan 8.280 nan 0.000 0.600 198 I N 1.626 122.065 120.570 -0.218 0.000 3.456 198 I HA -0.077 4.093 4.170 -0.000 0.000 0.291 198 I C 1.499 177.657 176.117 0.070 0.000 1.307 198 I CA 0.689 61.914 61.300 -0.126 0.000 1.333 198 I CB -0.296 37.580 38.000 -0.206 0.000 1.032 198 I HN 0.598 nan 8.210 nan 0.000 0.506 199 E N 1.347 121.757 120.200 0.350 0.000 2.371 199 E HA 0.027 4.377 4.350 -0.000 0.000 0.194 199 E C 0.329 177.028 176.600 0.166 0.000 1.012 199 E CA 0.039 56.627 56.400 0.314 0.000 0.860 199 E CB 0.087 29.892 29.700 0.174 0.000 0.811 199 E HN 0.364 nan 8.360 nan 0.000 0.502 200 K N 0.661 121.107 120.400 0.076 0.000 2.126 200 K HA 0.064 4.384 4.320 -0.000 0.000 0.257 200 K C 0.572 177.241 176.600 0.114 0.000 1.007 200 K CA -0.479 55.855 56.287 0.079 0.000 0.928 200 K CB 0.507 33.059 32.500 0.086 0.000 1.013 200 K HN -0.032 nan 8.250 nan 0.000 0.473 201 F N 2.057 122.025 119.950 0.030 0.000 2.027 201 F HA -0.283 4.244 4.527 -0.001 0.000 0.297 201 F C 1.925 177.653 175.800 -0.119 0.000 1.129 201 F CA 1.744 59.722 58.000 -0.035 0.000 1.195 201 F CB -0.392 38.654 39.000 0.076 0.000 0.960 201 F HN 0.494 nan 8.300 nan 0.000 0.485 202 I N 0.707 121.065 120.570 -0.352 0.000 2.142 202 I HA -0.226 3.943 4.170 -0.000 0.000 0.240 202 I C -0.547 175.236 176.117 -0.556 0.000 1.078 202 I CA 1.500 62.438 61.300 -0.604 0.000 1.343 202 I CB -1.801 35.922 38.000 -0.463 0.000 1.046 202 I HN 0.167 nan 8.210 nan 0.000 0.405 203 P HA -0.181 nan 4.420 nan 0.000 0.218 203 P C 1.502 178.431 177.300 -0.617 0.000 1.149 203 P CA 1.458 64.086 63.100 -0.786 0.000 0.817 203 P CB -0.240 31.059 31.700 -0.670 0.000 0.785 204 R N 0.044 120.311 120.500 -0.388 0.000 2.081 204 R HA -0.150 4.189 4.340 -0.000 0.000 0.235 204 R C 2.327 178.430 176.300 -0.328 0.000 1.131 204 R CA 1.486 57.417 56.100 -0.282 0.000 0.960 204 R CB -0.298 29.932 30.300 -0.118 0.000 0.856 204 R HN 0.081 nan 8.270 nan 0.000 0.436 205 Q N 0.505 120.063 119.800 -0.404 0.000 2.049 205 Q HA -0.110 4.230 4.340 -0.000 0.000 0.198 205 Q C 2.283 178.082 176.000 -0.337 0.000 0.971 205 Q CA 1.353 56.939 55.803 -0.362 0.000 0.833 205 Q CB -0.341 28.114 28.738 -0.472 0.000 0.896 205 Q HN 0.440 nan 8.270 nan 0.000 0.434 206 I N 1.413 121.733 120.570 -0.417 0.000 2.118 206 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 206 I C 2.492 178.396 176.117 -0.355 0.000 1.070 206 I CA 1.986 63.067 61.300 -0.365 0.000 1.327 206 I CB -0.764 36.974 38.000 -0.437 0.000 1.034 206 I HN 0.313 nan 8.210 nan 0.000 0.405 207 T N -1.821 112.395 114.554 -0.563 0.000 2.904 207 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 207 T C 1.699 176.182 174.700 -0.362 0.000 1.059 207 T CA 1.139 62.790 62.100 -0.748 0.000 1.137 207 T CB -0.452 67.483 68.868 -1.554 0.000 0.879 207 T HN 0.175 nan 8.240 nan 0.000 0.467 208 N N 1.649 120.197 118.700 -0.254 0.000 2.069 208 N HA 0.052 4.792 4.740 -0.000 0.000 0.191 208 N C 1.794 177.276 175.510 -0.047 0.000 1.031 208 N CA 1.205 54.194 53.050 -0.101 0.000 0.852 208 N CB -0.527 37.908 38.487 -0.086 0.000 1.018 208 N HN 0.469 nan 8.380 nan 0.000 0.423 209 I N 0.483 121.007 120.570 -0.077 0.000 2.226 209 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 209 I C 1.879 178.008 176.117 0.019 0.000 1.100 209 I CA 0.828 62.108 61.300 -0.032 0.000 1.374 209 I CB -0.188 37.777 38.000 -0.058 0.000 1.057 209 I HN 0.107 nan 8.210 nan 0.000 0.413 210 L N 0.312 121.562 121.223 0.046 0.000 2.201 210 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 210 L C 2.453 179.443 176.870 0.200 0.000 1.105 210 L CA 1.047 55.980 54.840 0.154 0.000 0.775 210 L CB -0.491 41.749 42.059 0.302 0.000 0.913 210 L HN 0.236 nan 8.230 nan 0.000 0.440 211 A N -0.758 122.186 122.820 0.206 0.000 2.275 211 A HA 0.345 4.665 4.320 -0.000 0.000 0.212 211 A C 1.587 179.233 177.584 0.103 0.000 1.201 211 A CA 0.622 52.775 52.037 0.194 0.000 0.843 211 A CB -0.153 18.998 19.000 0.252 0.000 0.873 211 A HN 0.463 nan 8.150 nan 0.000 0.492 212 G N -0.656 108.187 108.800 0.071 0.000 2.149 212 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.235 212 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.235 212 G C -0.110 174.814 174.900 0.039 0.000 1.018 212 G CA 0.343 45.471 45.100 0.046 0.000 0.728 212 G HN 0.473 nan 8.290 nan 0.000 0.508 213 I N -0.304 120.287 120.570 0.036 0.000 2.646 213 I HA 0.383 4.553 4.170 -0.000 0.000 0.299 213 I C 0.583 176.710 176.117 0.016 0.000 1.036 213 I CA -1.110 60.208 61.300 0.030 0.000 1.074 213 I CB 1.751 39.774 38.000 0.037 0.000 1.258 213 I HN -0.118 nan 8.210 nan 0.000 0.430 214 K N 5.189 125.601 120.400 0.021 0.000 2.401 214 K HA 0.239 4.558 4.320 -0.000 0.000 0.278 214 K C -2.343 174.270 176.600 0.021 0.000 1.018 214 K CA -1.347 54.955 56.287 0.025 0.000 0.981 214 K CB 0.284 32.802 32.500 0.030 0.000 0.933 214 K HN 0.186 nan 8.250 nan 0.000 0.477 215 P HA -0.011 nan 4.420 nan 0.000 0.270 215 P C -0.934 176.402 177.300 0.060 0.000 1.227 215 P CA 0.165 63.262 63.100 -0.004 0.000 0.788 215 P CB 0.521 32.198 31.700 -0.038 0.000 0.926 216 K N 1.659 122.084 120.400 0.041 0.000 2.463 216 K HA 0.474 4.794 4.320 -0.000 0.000 0.255 216 K C -1.100 175.581 176.600 0.134 0.000 0.942 216 K CA -0.771 55.576 56.287 0.099 0.000 0.814 216 K CB 1.769 34.309 32.500 0.066 0.000 1.122 216 K HN 0.290 nan 8.250 nan 0.000 0.425 217 L N 3.506 124.833 121.223 0.173 0.000 2.313 217 L HA 0.390 4.730 4.340 -0.000 0.000 0.283 217 L C -1.110 175.943 176.870 0.306 0.000 1.013 217 L CA -0.557 54.375 54.840 0.153 0.000 0.816 217 L CB 0.583 42.645 42.059 0.005 0.000 1.236 217 L HN 0.334 nan 8.230 nan 0.000 0.419 218 Y N 5.455 125.801 120.300 0.077 0.000 2.537 218 Y HA 0.445 4.995 4.550 -0.000 0.000 0.339 218 Y C 1.353 177.340 175.900 0.146 0.000 1.066 218 Y CA 0.096 58.250 58.100 0.089 0.000 1.357 218 Y CB -0.034 38.457 38.460 0.053 0.000 1.175 218 Y HN 0.891 nan 8.280 nan 0.000 0.525 219 G N 3.958 112.932 108.800 0.290 0.000 2.596 219 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.295 219 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.295 219 G C 0.903 175.998 174.900 0.324 0.000 1.240 219 G CA 0.409 45.647 45.100 0.230 0.000 0.985 219 G HN 0.542 nan 8.290 nan 0.000 0.555 220 E N 2.086 122.411 120.200 0.209 0.000 2.489 220 E HA 0.252 4.602 4.350 -0.000 0.000 0.193 220 E C 1.877 178.591 176.600 0.189 0.000 1.057 220 E CA 1.267 57.808 56.400 0.234 0.000 0.866 220 E CB -0.201 29.562 29.700 0.104 0.000 0.916 220 E HN 2.020 nan 8.360 nan 0.000 0.500 221 G N 2.892 111.770 108.800 0.130 0.000 2.160 221 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.244 221 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.244 221 G C 0.907 175.804 174.900 -0.005 0.000 1.022 221 G CA 0.886 46.013 45.100 0.045 0.000 0.741 221 G HN 0.437 nan 8.290 nan 0.000 0.508 222 K N -0.423 119.964 120.400 -0.020 0.000 2.418 222 K HA 0.053 4.373 4.320 -0.000 0.000 0.195 222 K C 0.696 177.233 176.600 -0.105 0.000 1.035 222 K CA 0.443 56.700 56.287 -0.049 0.000 1.003 222 K CB 0.042 32.516 32.500 -0.044 0.000 0.793 222 K HN 0.401 nan 8.250 nan 0.000 0.494 223 N N 1.174 119.774 118.700 -0.167 0.000 2.441 223 N HA 0.058 4.798 4.740 -0.000 0.000 0.251 223 N C -1.178 174.220 175.510 -0.186 0.000 1.242 223 N CA -0.130 52.766 53.050 -0.256 0.000 0.898 223 N CB 1.183 39.416 38.487 -0.423 0.000 1.100 223 N HN -0.094 nan 8.380 nan 0.000 0.443 224 V N 2.040 121.829 119.914 -0.209 0.000 2.540 224 V HA 0.499 4.618 4.120 -0.000 0.000 0.302 224 V C -0.135 175.844 176.094 -0.192 0.000 1.035 224 V CA -0.739 61.471 62.300 -0.151 0.000 0.873 224 V CB 1.295 33.042 31.823 -0.127 0.000 0.992 224 V HN 0.596 nan 8.190 nan 0.000 0.428 225 R N 2.019 122.411 120.500 -0.181 0.000 2.740 225 R HA 0.462 4.802 4.340 -0.000 0.000 0.282 225 R C -1.158 174.870 176.300 -0.453 0.000 0.969 225 R CA -0.836 55.055 56.100 -0.347 0.000 0.918 225 R CB 2.113 32.033 30.300 -0.632 0.000 1.175 225 R HN 0.650 nan 8.270 nan 0.000 0.464 226 D N 1.867 122.038 120.400 -0.381 0.000 2.485 226 D HA 0.173 4.812 4.640 -0.000 0.000 0.221 226 D C -0.680 175.505 176.300 -0.192 0.000 1.112 226 D CA -0.442 53.435 54.000 -0.205 0.000 0.911 226 D CB 0.263 41.027 40.800 -0.060 0.000 1.019 226 D HN 0.219 nan 8.370 nan 0.000 0.516 227 W N 3.905 125.242 121.300 0.062 0.000 2.266 227 W HA 0.352 5.012 4.660 -0.001 0.000 0.317 227 W C 0.655 177.372 176.519 0.330 0.000 1.310 227 W CA -0.592 56.867 57.345 0.189 0.000 1.207 227 W CB 0.665 30.132 29.460 0.012 0.000 1.199 227 W HN 0.216 nan 8.180 nan 0.000 0.544 228 I N 3.290 124.236 120.570 0.626 0.000 2.582 228 I HA 0.204 4.373 4.170 -0.000 0.000 0.292 228 I C -0.256 176.085 176.117 0.374 0.000 1.066 228 I CA -1.101 60.493 61.300 0.490 0.000 1.053 228 I CB 1.325 39.504 38.000 0.298 0.000 1.241 228 I HN 0.376 nan 8.210 nan 0.000 0.421 229 H N 5.091 124.209 119.070 0.080 0.000 2.764 229 H HA 0.022 4.578 4.556 -0.001 0.000 0.341 229 H C 0.888 176.066 175.328 -0.251 0.000 1.072 229 H CA 1.137 56.911 56.048 -0.455 0.000 1.444 229 H CB 1.814 31.168 29.762 -0.680 0.000 1.458 229 H HN 0.852 nan 8.280 nan 0.000 0.572 230 T N 3.108 117.423 114.554 -0.397 0.000 2.778 230 T HA -0.194 4.155 4.350 -0.000 0.000 0.269 230 T C 1.558 176.246 174.700 -0.019 0.000 1.050 230 T CA 2.022 64.004 62.100 -0.196 0.000 1.137 230 T CB -0.088 68.511 68.868 -0.449 0.000 0.860 230 T HN 0.714 nan 8.240 nan 0.000 0.468 231 N N 0.284 119.034 118.700 0.083 0.000 2.149 231 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 231 N C 1.431 177.005 175.510 0.108 0.000 1.019 231 N CA 1.485 54.541 53.050 0.010 0.000 0.857 231 N CB -0.150 38.185 38.487 -0.254 0.000 0.997 231 N HN 0.469 nan 8.380 nan 0.000 0.426 232 D N -0.343 120.167 120.400 0.183 0.000 2.183 232 D HA -0.105 4.535 4.640 -0.000 0.000 0.203 232 D C 1.589 178.167 176.300 0.464 0.000 0.969 232 D CA 0.734 54.969 54.000 0.393 0.000 0.842 232 D CB -0.285 40.782 40.800 0.445 0.000 0.957 232 D HN 0.454 nan 8.370 nan 0.000 0.484 233 H N 0.211 119.383 119.070 0.170 0.000 2.353 233 H HA -0.073 4.482 4.556 -0.000 0.000 0.300 233 H C 1.976 177.336 175.328 0.053 0.000 1.090 233 H CA 1.206 57.298 56.048 0.073 0.000 1.327 233 H CB 0.461 30.230 29.762 0.012 0.000 1.383 233 H HN -0.050 nan 8.280 nan 0.000 0.508 234 S N -0.400 115.365 115.700 0.108 0.000 2.359 234 S HA -0.201 4.269 4.470 -0.000 0.000 0.224 234 S C 2.322 176.873 174.600 -0.082 0.000 1.035 234 S CA 1.909 60.137 58.200 0.047 0.000 1.018 234 S CB -0.479 62.688 63.200 -0.055 0.000 0.876 234 S HN 0.743 nan 8.310 nan 0.000 0.448 235 T N -0.151 114.358 114.554 -0.076 0.000 2.867 235 T HA 0.019 4.369 4.350 -0.000 0.000 0.268 235 T C 1.934 176.779 174.700 0.242 0.000 1.057 235 T CA 1.277 63.413 62.100 0.059 0.000 1.136 235 T CB -0.847 68.177 68.868 0.260 0.000 0.874 235 T HN 0.374 nan 8.240 nan 0.000 0.466 236 G N 1.226 110.086 108.800 0.099 0.000 2.421 236 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 236 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 236 G C 1.632 176.374 174.900 -0.265 0.000 1.171 236 G CA 0.869 45.697 45.100 -0.452 0.000 0.775 236 G HN 0.468 nan 8.290 nan 0.000 0.543 237 V N 0.012 119.844 119.914 -0.136 0.000 2.407 237 V HA -0.144 3.975 4.120 -0.000 0.000 0.248 237 V C 2.290 178.282 176.094 -0.169 0.000 1.055 237 V CA 1.604 63.734 62.300 -0.283 0.000 1.049 237 V CB -0.550 31.061 31.823 -0.353 0.000 0.662 237 V HN 0.625 nan 8.190 nan 0.000 0.455 238 W N 0.923 122.229 121.300 0.009 0.000 2.335 238 W HA -0.250 4.410 4.660 -0.001 0.000 0.311 238 W C 2.486 179.012 176.519 0.012 0.000 1.213 238 W CA 2.195 59.613 57.345 0.123 0.000 1.274 238 W CB -0.278 29.343 29.460 0.268 0.000 1.148 238 W HN 0.315 nan 8.180 nan 0.000 0.498 239 A N 0.747 123.604 122.820 0.062 0.000 1.883 239 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 239 A C 2.016 179.449 177.584 -0.250 0.000 1.186 239 A CA 2.164 54.179 52.037 -0.038 0.000 0.624 239 A CB -1.105 17.911 19.000 0.027 0.000 0.822 239 A HN 0.339 nan 8.150 nan 0.000 0.444 240 I N -0.957 119.388 120.570 -0.375 0.000 2.252 240 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 240 I C 2.392 178.289 176.117 -0.368 0.000 1.102 240 I CA 0.997 62.014 61.300 -0.471 0.000 1.385 240 I CB -0.280 37.413 38.000 -0.510 0.000 1.064 240 I HN 0.394 nan 8.210 nan 0.000 0.414 241 L N 0.830 121.775 121.223 -0.465 0.000 2.012 241 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 241 L C 2.580 179.308 176.870 -0.236 0.000 1.073 241 L CA 2.643 57.246 54.840 -0.395 0.000 0.748 241 L CB -0.916 40.828 42.059 -0.524 0.000 0.891 241 L HN 0.443 nan 8.230 nan 0.000 0.431 242 T N -4.755 109.586 114.554 -0.356 0.000 3.051 242 T HA 0.036 4.386 4.350 -0.000 0.000 0.255 242 T C 1.547 176.186 174.700 -0.103 0.000 1.085 242 T CA 0.759 62.730 62.100 -0.215 0.000 1.109 242 T CB -0.064 68.584 68.868 -0.366 0.000 0.921 242 T HN 0.396 nan 8.240 nan 0.000 0.488 243 K N 0.548 120.879 120.400 -0.115 0.000 2.481 243 K HA 0.320 4.639 4.320 -0.000 0.000 0.210 243 K C 1.137 177.703 176.600 -0.056 0.000 1.161 243 K CA -0.237 56.014 56.287 -0.059 0.000 1.023 243 K CB 1.046 33.523 32.500 -0.039 0.000 0.971 243 K HN 0.340 nan 8.250 nan 0.000 0.577 244 G N 1.634 110.367 108.800 -0.111 0.000 2.554 244 G HA2 0.063 4.023 3.960 -0.000 0.000 0.238 244 G HA3 0.063 4.023 3.960 -0.000 0.000 0.238 244 G C -0.461 174.519 174.900 0.133 0.000 1.259 244 G CA -0.264 44.802 45.100 -0.056 0.000 0.843 244 G HN 0.143 nan 8.290 nan 0.000 0.582 245 R N 0.725 121.389 120.500 0.274 0.000 2.347 245 R HA 0.154 4.494 4.340 -0.000 0.000 0.304 245 R C 0.450 176.856 176.300 0.176 0.000 1.072 245 R CA -0.685 55.531 56.100 0.193 0.000 0.980 245 R CB 0.675 31.076 30.300 0.169 0.000 0.986 245 R HN 0.419 nan 8.270 nan 0.000 0.448 246 M N 2.108 121.782 119.600 0.124 0.000 2.261 246 M HA 0.019 4.498 4.480 -0.000 0.000 0.350 246 M C 1.219 177.574 176.300 0.092 0.000 1.343 246 M CA 1.354 56.721 55.300 0.112 0.000 1.003 246 M CB 0.334 32.988 32.600 0.091 0.000 1.848 246 M HN 0.911 nan 8.290 nan 0.000 0.456 247 G N 2.458 111.315 108.800 0.094 0.000 2.199 247 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.254 247 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.254 247 G C 0.157 175.080 174.900 0.038 0.000 0.982 247 G CA 0.083 45.220 45.100 0.062 0.000 0.632 247 G HN 0.628 nan 8.290 nan 0.000 0.529 248 E N 0.683 120.911 120.200 0.046 0.000 2.283 248 E HA 0.504 4.853 4.350 -0.000 0.000 0.271 248 E C -0.248 176.311 176.600 -0.070 0.000 1.031 248 E CA -0.069 56.289 56.400 -0.069 0.000 0.868 248 E CB 1.151 30.739 29.700 -0.187 0.000 1.094 248 E HN 0.140 nan 8.360 nan 0.000 0.401 249 T N 1.992 116.438 114.554 -0.179 0.000 2.829 249 T HA 0.436 4.786 4.350 -0.000 0.000 0.282 249 T C -0.900 173.623 174.700 -0.295 0.000 0.990 249 T CA -0.339 61.709 62.100 -0.086 0.000 1.028 249 T CB 0.202 69.068 68.868 -0.003 0.000 0.951 249 T HN 0.208 nan 8.240 nan 0.000 0.460 250 Y N 1.698 122.034 120.300 0.061 0.000 2.425 250 Y HA 0.582 5.132 4.550 -0.000 0.000 0.344 250 Y C -0.538 175.370 175.900 0.015 0.000 0.969 250 Y CA -1.273 56.843 58.100 0.027 0.000 1.052 250 Y CB 1.203 39.657 38.460 -0.011 0.000 1.215 250 Y HN 0.340 nan 8.280 nan 0.000 0.451 251 L N 4.364 125.672 121.223 0.142 0.000 2.309 251 L HA 0.526 4.866 4.340 -0.000 0.000 0.282 251 L C -0.534 176.337 176.870 0.002 0.000 1.036 251 L CA -0.494 54.398 54.840 0.087 0.000 0.806 251 L CB 1.046 43.166 42.059 0.100 0.000 1.220 251 L HN 0.477 nan 8.230 nan 0.000 0.429 252 I N 2.175 122.709 120.570 -0.060 0.000 2.436 252 I HA 0.787 4.956 4.170 -0.000 0.000 0.289 252 I C 0.260 176.357 176.117 -0.032 0.000 1.010 252 I CA -0.352 60.838 61.300 -0.182 0.000 1.098 252 I CB 1.823 39.639 38.000 -0.307 0.000 1.266 252 I HN 0.659 nan 8.210 nan 0.000 0.434 253 G N 3.390 112.261 108.800 0.119 0.000 2.632 253 G HA2 0.592 4.552 3.960 -0.000 0.000 0.292 253 G HA3 0.592 4.552 3.960 -0.000 0.000 0.292 253 G C -0.940 174.167 174.900 0.345 0.000 1.465 253 G CA -0.225 44.994 45.100 0.199 0.000 0.824 253 G HN 0.644 nan 8.290 nan 0.000 0.509 254 A N 0.408 123.400 122.820 0.286 0.000 2.606 254 A HA 0.577 4.896 4.320 -0.000 0.000 0.290 254 A C 0.507 178.209 177.584 0.195 0.000 1.174 254 A CA 0.843 53.043 52.037 0.272 0.000 0.958 254 A CB -0.169 19.016 19.000 0.308 0.000 1.194 254 A HN 1.423 nan 8.150 nan 0.000 0.526 255 D N -0.705 119.788 120.400 0.156 0.000 2.737 255 D HA -0.148 4.492 4.640 -0.000 0.000 0.238 255 D C 0.588 176.953 176.300 0.108 0.000 1.157 255 D CA 1.336 55.401 54.000 0.108 0.000 0.694 255 D CB -1.300 39.558 40.800 0.096 0.000 1.021 255 D HN 0.571 nan 8.370 nan 0.000 0.420 256 G N 1.402 110.269 108.800 0.111 0.000 4.637 256 G HA2 0.299 4.259 3.960 -0.000 0.000 0.294 256 G HA3 0.299 4.259 3.960 -0.000 0.000 0.294 256 G C 0.029 174.958 174.900 0.047 0.000 1.215 256 G CA -0.546 44.617 45.100 0.106 0.000 0.943 256 G HN 0.288 nan 8.290 nan 0.000 0.572 257 E N 1.213 121.422 120.200 0.016 0.000 2.415 257 E HA 0.309 4.659 4.350 -0.000 0.000 0.263 257 E C -0.186 176.413 176.600 -0.002 0.000 0.995 257 E CA 0.655 57.046 56.400 -0.015 0.000 0.915 257 E CB 0.786 30.470 29.700 -0.028 0.000 0.951 257 E HN 0.191 nan 8.360 nan 0.000 0.449 258 K N 2.184 122.601 120.400 0.029 0.000 2.546 258 K HA 0.177 4.496 4.320 -0.000 0.000 0.264 258 K C -0.992 175.648 176.600 0.067 0.000 0.937 258 K CA -0.971 55.339 56.287 0.038 0.000 0.833 258 K CB 1.615 34.109 32.500 -0.011 0.000 1.378 258 K HN 0.525 nan 8.250 nan 0.000 0.432 259 N N -0.229 118.490 118.700 0.031 0.000 2.483 259 N HA 0.086 4.825 4.740 -0.000 0.000 0.269 259 N C 0.174 175.720 175.510 0.060 0.000 1.209 259 N CA -0.272 52.788 53.050 0.016 0.000 0.969 259 N CB 0.465 38.944 38.487 -0.013 0.000 1.173 259 N HN 0.521 nan 8.380 nan 0.000 0.475 260 N N -0.053 118.655 118.700 0.013 0.000 2.120 260 N HA -0.234 4.505 4.740 -0.000 0.000 0.188 260 N C 1.204 176.772 175.510 0.097 0.000 1.024 260 N CA 0.993 54.053 53.050 0.017 0.000 0.852 260 N CB -0.130 38.196 38.487 -0.268 0.000 1.003 260 N HN 0.592 nan 8.380 nan 0.000 0.424 261 K N 2.054 122.464 120.400 0.017 0.000 2.063 261 K HA -0.222 4.097 4.320 -0.000 0.000 0.208 261 K C 1.915 178.500 176.600 -0.025 0.000 1.048 261 K CA 1.508 57.777 56.287 -0.029 0.000 0.928 261 K CB -0.148 32.346 32.500 -0.010 0.000 0.713 261 K HN 0.369 nan 8.250 nan 0.000 0.442 262 E N -0.230 119.977 120.200 0.011 0.000 2.106 262 E HA -0.130 4.219 4.350 -0.000 0.000 0.192 262 E C 1.720 178.331 176.600 0.018 0.000 0.984 262 E CA 1.324 57.731 56.400 0.011 0.000 0.806 262 E CB -0.162 29.548 29.700 0.018 0.000 0.750 262 E HN 0.114 nan 8.360 nan 0.000 0.458 263 V N 1.417 121.362 119.914 0.051 0.000 2.295 263 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 263 V C 2.505 178.570 176.094 -0.049 0.000 1.049 263 V CA 1.620 63.944 62.300 0.041 0.000 1.024 263 V CB -0.619 31.260 31.823 0.092 0.000 0.648 263 V HN 0.316 nan 8.190 nan 0.000 0.447 264 L N 0.514 121.714 121.223 -0.037 0.000 2.042 264 L HA -0.201 4.138 4.340 -0.000 0.000 0.210 264 L C 2.355 179.122 176.870 -0.172 0.000 1.076 264 L CA 2.001 56.739 54.840 -0.169 0.000 0.749 264 L CB -0.837 41.103 42.059 -0.198 0.000 0.893 264 L HN 0.401 nan 8.230 nan 0.000 0.432 265 E N -0.873 119.248 120.200 -0.130 0.000 2.110 265 E HA -0.243 4.106 4.350 -0.000 0.000 0.193 265 E C 2.116 178.678 176.600 -0.064 0.000 0.988 265 E CA 1.262 57.608 56.400 -0.091 0.000 0.804 265 E CB -0.284 29.385 29.700 -0.052 0.000 0.745 265 E HN 0.394 nan 8.360 nan 0.000 0.458 266 L N 1.080 122.270 121.223 -0.056 0.000 2.056 266 L HA -0.132 4.207 4.340 -0.000 0.000 0.207 266 L C 2.005 178.821 176.870 -0.090 0.000 1.078 266 L CA 1.419 56.230 54.840 -0.049 0.000 0.749 266 L CB -0.248 41.803 42.059 -0.013 0.000 0.901 266 L HN 0.120 nan 8.230 nan 0.000 0.433 267 I N -1.228 119.262 120.570 -0.133 0.000 2.179 267 I HA -0.351 3.818 4.170 -0.000 0.000 0.242 267 I C 2.383 178.430 176.117 -0.117 0.000 1.088 267 I CA 1.377 62.579 61.300 -0.163 0.000 1.357 267 I CB -0.344 37.512 38.000 -0.239 0.000 1.051 267 I HN 0.248 nan 8.210 nan 0.000 0.409 268 L N 0.479 121.641 121.223 -0.102 0.000 2.012 268 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 268 L C 2.665 179.510 176.870 -0.042 0.000 1.073 268 L CA 1.874 56.677 54.840 -0.062 0.000 0.748 268 L CB -0.634 41.400 42.059 -0.041 0.000 0.891 268 L HN 0.324 nan 8.230 nan 0.000 0.431 269 E N 0.685 120.861 120.200 -0.040 0.000 2.051 269 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 269 E C 2.112 178.693 176.600 -0.031 0.000 0.991 269 E CA 1.412 57.797 56.400 -0.026 0.000 0.799 269 E CB 0.007 29.695 29.700 -0.020 0.000 0.748 269 E HN 0.321 nan 8.360 nan 0.000 0.449 270 K N -0.402 119.971 120.400 -0.046 0.000 2.211 270 K HA -0.033 4.286 4.320 -0.000 0.000 0.203 270 K C 1.685 178.262 176.600 -0.038 0.000 1.050 270 K CA 1.354 57.614 56.287 -0.046 0.000 0.945 270 K CB 0.001 32.461 32.500 -0.067 0.000 0.732 270 K HN 0.319 nan 8.250 nan 0.000 0.451 271 M N -0.357 119.218 119.600 -0.042 0.000 2.453 271 M HA 0.138 4.618 4.480 -0.000 0.000 0.239 271 M C 0.428 176.716 176.300 -0.019 0.000 1.151 271 M CA 0.134 55.416 55.300 -0.031 0.000 0.989 271 M CB 0.983 33.558 32.600 -0.043 0.000 1.548 271 M HN 0.299 nan 8.290 nan 0.000 0.479 272 G N 1.283 110.073 108.800 -0.016 0.000 2.198 272 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.257 272 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.257 272 G C -0.241 174.657 174.900 -0.003 0.000 1.042 272 G CA -0.060 45.035 45.100 -0.008 0.000 0.791 272 G HN 0.448 nan 8.290 nan 0.000 0.502 273 Q N -0.563 119.235 119.800 -0.004 0.000 2.301 273 Q HA 0.513 4.853 4.340 -0.000 0.000 0.267 273 Q C -2.260 173.748 176.000 0.014 0.000 1.035 273 Q CA -1.780 54.026 55.803 0.004 0.000 0.856 273 Q CB 1.641 30.380 28.738 0.002 0.000 1.337 273 Q HN 0.197 nan 8.270 nan 0.000 0.450 274 P HA -0.006 nan 4.420 nan 0.000 0.269 274 P C 0.401 177.733 177.300 0.054 0.000 1.215 274 P CA 0.049 63.168 63.100 0.031 0.000 0.780 274 P CB 0.561 32.278 31.700 0.028 0.000 0.898 275 K N 1.353 121.789 120.400 0.061 0.000 2.365 275 K HA -0.110 4.210 4.320 -0.000 0.000 0.199 275 K C 0.364 177.074 176.600 0.183 0.000 1.045 275 K CA 1.337 57.679 56.287 0.091 0.000 0.962 275 K CB -0.262 32.279 32.500 0.069 0.000 0.759 275 K HN 0.377 nan 8.250 nan 0.000 0.469 276 D N 0.628 121.112 120.400 0.139 0.000 2.402 276 D HA 0.077 4.716 4.640 -0.000 0.000 0.216 276 D C 0.149 176.459 176.300 0.017 0.000 1.128 276 D CA -0.326 53.734 54.000 0.102 0.000 0.833 276 D CB 0.485 41.293 40.800 0.013 0.000 0.971 276 D HN 0.230 nan 8.370 nan 0.000 0.503 277 A N 0.782 123.673 122.820 0.117 0.000 3.118 277 A HA 0.475 4.795 4.320 -0.000 0.000 0.256 277 A C -0.824 176.841 177.584 0.135 0.000 1.667 277 A CA -0.597 51.479 52.037 0.064 0.000 1.338 277 A CB -1.274 17.756 19.000 0.050 0.000 1.127 277 A HN 0.454 nan 8.150 nan 0.000 0.634 278 Y N -2.243 118.034 120.300 -0.038 0.000 2.670 278 Y HA 0.706 5.256 4.550 -0.000 0.000 0.334 278 Y C -1.505 174.361 175.900 -0.057 0.000 1.185 278 Y CA -1.818 56.247 58.100 -0.059 0.000 1.053 278 Y CB 0.946 39.351 38.460 -0.091 0.000 1.298 278 Y HN 0.119 nan 8.280 nan 0.000 0.459 279 D N 0.759 121.177 120.400 0.031 0.000 2.350 279 D HA 0.238 4.878 4.640 -0.000 0.000 0.245 279 D C -0.812 175.538 176.300 0.083 0.000 1.036 279 D CA -0.429 53.556 54.000 -0.026 0.000 0.848 279 D CB 1.355 42.178 40.800 0.038 0.000 1.307 279 D HN 0.626 nan 8.370 nan 0.000 0.469 280 H N 0.082 119.214 119.070 0.102 0.000 2.582 280 H HA 0.376 4.932 4.556 -0.000 0.000 0.345 280 H C 0.289 175.684 175.328 0.111 0.000 1.104 280 H CA -0.333 55.816 56.048 0.169 0.000 1.390 280 H CB 1.769 31.604 29.762 0.120 0.000 1.461 280 H HN 0.182 nan 8.280 nan 0.000 0.551 281 V N -0.346 119.710 119.914 0.236 0.000 3.160 281 V HA 0.332 4.451 4.120 -0.000 0.000 0.310 281 V C 0.275 176.403 176.094 0.056 0.000 1.181 281 V CA -1.154 61.221 62.300 0.126 0.000 1.047 281 V CB 1.519 33.400 31.823 0.097 0.000 1.068 281 V HN 0.757 nan 8.190 nan 0.000 0.441 282 T N 2.710 117.250 114.554 -0.024 0.000 2.718 282 T HA -0.016 4.333 4.350 -0.000 0.000 0.265 282 T C -0.066 174.516 174.700 -0.197 0.000 1.014 282 T CA 0.997 63.046 62.100 -0.084 0.000 1.172 282 T CB -0.601 68.209 68.868 -0.097 0.000 1.007 282 T HN 0.954 nan 8.240 nan 0.000 0.500 283 D N 1.499 121.832 120.400 -0.112 0.000 2.344 283 D HA 0.117 4.757 4.640 -0.000 0.000 0.244 283 D C 0.543 176.714 176.300 -0.215 0.000 1.134 283 D CA -0.637 53.297 54.000 -0.111 0.000 0.930 283 D CB 0.651 41.483 40.800 0.054 0.000 1.175 283 D HN 0.403 nan 8.370 nan 0.000 0.437 284 R N 1.135 121.479 120.500 -0.261 0.000 2.438 284 R HA 0.437 4.777 4.340 -0.000 0.000 0.287 284 R C -0.612 175.635 176.300 -0.089 0.000 1.077 284 R CA -0.674 55.269 56.100 -0.262 0.000 1.034 284 R CB 0.511 30.575 30.300 -0.392 0.000 0.993 284 R HN 0.415 nan 8.270 nan 0.000 0.459 285 A N 2.904 125.675 122.820 -0.080 0.000 2.524 285 A HA 0.317 4.636 4.320 -0.000 0.000 0.250 285 A C 1.237 178.821 177.584 0.000 0.000 1.078 285 A CA 0.650 52.667 52.037 -0.033 0.000 0.761 285 A CB -0.223 18.751 19.000 -0.043 0.000 1.012 285 A HN 1.137 nan 8.150 nan 0.000 0.500 286 G N 1.441 110.259 108.800 0.029 0.000 2.166 286 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.260 286 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.260 286 G C 0.291 175.255 174.900 0.107 0.000 0.986 286 G CA 0.750 45.880 45.100 0.049 0.000 0.683 286 G HN 1.427 nan 8.290 nan 0.000 0.527 287 H N 1.252 120.324 119.070 0.003 0.000 3.223 287 H HA 0.083 4.639 4.556 -0.001 0.000 0.287 287 H C -0.076 175.240 175.328 -0.021 0.000 0.910 287 H CA -0.042 56.010 56.048 0.008 0.000 1.406 287 H CB 0.397 30.168 29.762 0.015 0.000 1.377 287 H HN 0.242 nan 8.280 nan 0.000 0.556 288 D N 4.865 125.376 120.400 0.184 0.000 2.390 288 D HA -0.065 4.575 4.640 -0.000 0.000 0.249 288 D C 0.944 177.046 176.300 -0.330 0.000 1.144 288 D CA -0.215 53.746 54.000 -0.065 0.000 0.880 288 D CB 1.486 42.245 40.800 -0.067 0.000 1.182 288 D HN 0.391 nan 8.370 nan 0.000 0.451 289 L N 3.626 124.677 121.223 -0.287 0.000 1.960 289 L HA 0.022 4.362 4.340 -0.000 0.000 0.209 289 L C 0.786 177.437 176.870 -0.365 0.000 1.090 289 L CA 1.618 56.270 54.840 -0.313 0.000 0.759 289 L CB -0.019 41.929 42.059 -0.184 0.000 0.892 289 L HN 0.358 nan 8.230 nan 0.000 0.436 290 R N -1.018 119.300 120.500 -0.303 0.000 2.599 290 R HA 0.358 4.698 4.340 -0.000 0.000 0.295 290 R C -1.844 174.319 176.300 -0.229 0.000 0.963 290 R CA -0.625 55.310 56.100 -0.276 0.000 0.883 290 R CB 1.087 31.280 30.300 -0.178 0.000 1.171 290 R HN 0.102 nan 8.270 nan 0.000 0.450 291 Y N 1.378 121.609 120.300 -0.115 0.000 2.468 291 Y HA 0.764 5.314 4.550 -0.000 0.000 0.342 291 Y C -0.165 175.569 175.900 -0.276 0.000 1.021 291 Y CA -1.056 56.966 58.100 -0.130 0.000 1.079 291 Y CB 2.522 41.017 38.460 0.058 0.000 1.226 291 Y HN 0.747 nan 8.280 nan 0.000 0.460 292 A N 3.377 125.995 122.820 -0.338 0.000 2.513 292 A HA 0.712 5.032 4.320 -0.000 0.000 0.296 292 A C -1.935 175.515 177.584 -0.223 0.000 1.052 292 A CA -0.543 51.343 52.037 -0.252 0.000 0.714 292 A CB 0.991 19.831 19.000 -0.266 0.000 1.279 292 A HN 0.518 nan 8.150 nan 0.000 0.397 293 I N 2.214 122.769 120.570 -0.024 0.000 2.404 293 I HA 0.325 4.495 4.170 -0.000 0.000 0.293 293 I C -0.779 175.368 176.117 0.050 0.000 0.992 293 I CA -0.216 61.123 61.300 0.065 0.000 1.149 293 I CB 1.885 39.954 38.000 0.115 0.000 1.315 293 I HN 0.781 nan 8.210 nan 0.000 0.446 294 D N 5.658 126.089 120.400 0.052 0.000 2.396 294 D HA 0.393 5.033 4.640 -0.000 0.000 0.225 294 D C 0.333 176.687 176.300 0.090 0.000 1.121 294 D CA -0.283 53.753 54.000 0.060 0.000 0.853 294 D CB 1.467 42.289 40.800 0.036 0.000 1.043 294 D HN 0.594 nan 8.370 nan 0.000 0.500 295 A N 3.146 126.043 122.820 0.128 0.000 2.462 295 A HA 0.143 4.462 4.320 -0.000 0.000 0.261 295 A C 1.941 179.634 177.584 0.182 0.000 1.323 295 A CA -0.221 51.914 52.037 0.163 0.000 0.913 295 A CB -0.100 19.047 19.000 0.245 0.000 1.028 295 A HN 0.504 nan 8.150 nan 0.000 0.511 296 S N 0.493 116.277 115.700 0.139 0.000 2.380 296 S HA -0.239 4.231 4.470 -0.000 0.000 0.229 296 S C 2.046 176.733 174.600 0.145 0.000 1.043 296 S CA 1.978 60.257 58.200 0.131 0.000 1.038 296 S CB -0.168 63.086 63.200 0.090 0.000 0.872 296 S HN 0.774 nan 8.310 nan 0.000 0.456 297 K N 0.521 121.003 120.400 0.136 0.000 2.026 297 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 297 K C 2.183 178.933 176.600 0.251 0.000 1.048 297 K CA 1.302 57.682 56.287 0.154 0.000 0.929 297 K CB -0.307 32.247 32.500 0.090 0.000 0.713 297 K HN 0.237 nan 8.250 nan 0.000 0.439 298 L N 1.735 123.123 121.223 0.274 0.000 2.017 298 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 298 L C 2.214 179.244 176.870 0.268 0.000 1.073 298 L CA 1.637 56.622 54.840 0.242 0.000 0.745 298 L CB -0.403 41.700 42.059 0.075 0.000 0.894 298 L HN 0.126 nan 8.230 nan 0.000 0.432 299 R N -0.523 120.169 120.500 0.320 0.000 2.081 299 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 299 R C 1.870 178.293 176.300 0.205 0.000 1.131 299 R CA 1.563 57.850 56.100 0.313 0.000 0.960 299 R CB -0.467 29.990 30.300 0.262 0.000 0.856 299 R HN 0.436 nan 8.270 nan 0.000 0.436 300 D N 0.166 120.669 120.400 0.173 0.000 2.137 300 D HA -0.079 4.560 4.640 -0.000 0.000 0.202 300 D C 1.685 178.062 176.300 0.129 0.000 0.970 300 D CA 1.085 55.164 54.000 0.131 0.000 0.837 300 D CB 0.020 40.886 40.800 0.110 0.000 0.981 300 D HN 0.311 nan 8.370 nan 0.000 0.475 301 E N -0.105 120.188 120.200 0.155 0.000 2.122 301 E HA 0.078 4.427 4.350 -0.000 0.000 0.190 301 E C 1.729 178.405 176.600 0.126 0.000 0.977 301 E CA 0.407 56.897 56.400 0.150 0.000 0.820 301 E CB 0.367 30.193 29.700 0.210 0.000 0.770 301 E HN 0.230 nan 8.360 nan 0.000 0.462 302 L N -0.845 120.453 121.223 0.124 0.000 2.731 302 L HA 0.300 4.640 4.340 -0.000 0.000 0.240 302 L C 1.164 178.117 176.870 0.139 0.000 1.120 302 L CA 0.249 55.142 54.840 0.088 0.000 0.913 302 L CB 0.585 42.639 42.059 -0.009 0.000 1.213 302 L HN 0.241 nan 8.230 nan 0.000 0.515 303 G N 0.301 109.200 108.800 0.164 0.000 2.143 303 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.248 303 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.248 303 G C -0.120 174.904 174.900 0.206 0.000 0.991 303 G CA 0.165 45.360 45.100 0.157 0.000 0.689 303 G HN 0.443 nan 8.290 nan 0.000 0.522 304 W N 1.861 123.196 121.300 0.058 0.000 2.202 304 W HA 0.587 5.247 4.660 -0.001 0.000 0.332 304 W C 0.663 177.226 176.519 0.073 0.000 1.263 304 W CA 0.486 57.872 57.345 0.068 0.000 1.223 304 W CB 1.023 30.519 29.460 0.060 0.000 1.128 304 W HN 0.639 nan 8.180 nan 0.000 0.573 305 T N 4.447 118.546 114.554 -0.757 0.000 2.933 305 T HA 0.497 4.847 4.350 -0.000 0.000 0.305 305 T C -2.747 171.231 174.700 -1.203 0.000 1.092 305 T CA -2.035 59.543 62.100 -0.870 0.000 1.008 305 T CB 1.761 70.424 68.868 -0.342 0.000 1.102 305 T HN 0.365 nan 8.240 nan 0.000 0.469 306 P HA 0.277 nan 4.420 nan 0.000 0.275 306 P C 0.006 177.195 177.300 -0.184 0.000 1.227 306 P CA -0.308 62.494 63.100 -0.496 0.000 0.781 306 P CB 1.133 32.722 31.700 -0.185 0.000 0.906 307 Q N 1.014 120.802 119.800 -0.019 0.000 2.391 307 Q HA 0.136 4.475 4.340 -0.000 0.000 0.211 307 Q C 0.139 176.055 176.000 -0.141 0.000 0.908 307 Q CA 0.902 56.648 55.803 -0.096 0.000 0.920 307 Q CB 0.020 28.666 28.738 -0.153 0.000 1.056 307 Q HN 0.511 nan 8.270 nan 0.000 0.523 308 F N 1.661 121.608 119.950 -0.005 0.000 2.441 308 F HA 0.179 4.705 4.527 -0.001 0.000 0.337 308 F C 1.185 177.069 175.800 0.139 0.000 1.182 308 F CA -0.221 57.803 58.000 0.040 0.000 1.279 308 F CB 0.428 39.432 39.000 0.006 0.000 1.614 308 F HN -0.100 nan 8.300 nan 0.000 0.574 309 T N -4.199 110.478 114.554 0.204 0.000 3.081 309 T HA -0.016 4.334 4.350 -0.000 0.000 0.250 309 T C 0.501 175.332 174.700 0.219 0.000 1.100 309 T CA 0.001 62.224 62.100 0.205 0.000 1.038 309 T CB -0.056 68.877 68.868 0.108 0.000 0.962 309 T HN 0.173 nan 8.240 nan 0.000 0.516 310 D N 0.808 121.327 120.400 0.197 0.000 2.441 310 D HA 0.179 4.818 4.640 -0.000 0.000 0.221 310 D C 0.421 176.872 176.300 0.252 0.000 1.156 310 D CA -1.194 52.916 54.000 0.182 0.000 0.896 310 D CB 0.079 40.938 40.800 0.097 0.000 1.028 310 D HN 0.110 nan 8.370 nan 0.000 0.509 311 F N 3.186 123.219 119.950 0.137 0.000 2.134 311 F HA -0.177 4.349 4.527 -0.001 0.000 0.299 311 F C 2.295 178.110 175.800 0.026 0.000 1.097 311 F CA 1.495 59.551 58.000 0.094 0.000 1.264 311 F CB -0.184 38.831 39.000 0.025 0.000 1.001 311 F HN 0.374 nan 8.300 nan 0.000 0.479 312 S N -0.290 115.425 115.700 0.025 0.000 2.359 312 S HA -0.302 4.167 4.470 -0.000 0.000 0.224 312 S C 2.186 176.715 174.600 -0.118 0.000 1.035 312 S CA 1.823 59.970 58.200 -0.088 0.000 1.018 312 S CB -0.609 62.601 63.200 0.017 0.000 0.876 312 S HN 0.672 nan 8.310 nan 0.000 0.448 313 E N -0.370 119.816 120.200 -0.024 0.000 2.107 313 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 313 E C 2.137 178.762 176.600 0.041 0.000 0.982 313 E CA 0.961 57.365 56.400 0.007 0.000 0.809 313 E CB -0.669 29.052 29.700 0.035 0.000 0.756 313 E HN 0.606 nan 8.360 nan 0.000 0.459 314 G N 1.391 110.254 108.800 0.104 0.000 2.418 314 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 314 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 314 G C 1.504 176.492 174.900 0.147 0.000 1.158 314 G CA 0.841 46.110 45.100 0.283 0.000 0.771 314 G HN 0.303 nan 8.290 nan 0.000 0.545 315 L N 0.624 121.668 121.223 -0.297 0.000 2.056 315 L HA 0.064 4.403 4.340 -0.000 0.000 0.207 315 L C 2.599 179.366 176.870 -0.170 0.000 1.078 315 L CA 2.396 56.977 54.840 -0.432 0.000 0.749 315 L CB -0.517 41.003 42.059 -0.900 0.000 0.901 315 L HN 0.291 nan 8.230 nan 0.000 0.433 316 E N 0.161 120.287 120.200 -0.123 0.000 2.058 316 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 316 E C 2.056 178.665 176.600 0.015 0.000 0.997 316 E CA 1.941 58.311 56.400 -0.050 0.000 0.801 316 E CB -0.164 29.516 29.700 -0.034 0.000 0.746 316 E HN 0.646 nan 8.360 nan 0.000 0.450 317 E N -0.928 119.307 120.200 0.057 0.000 2.150 317 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 317 E C 2.007 178.694 176.600 0.144 0.000 0.985 317 E CA 1.459 57.923 56.400 0.106 0.000 0.814 317 E CB -0.047 29.736 29.700 0.138 0.000 0.752 317 E HN 0.262 nan 8.360 nan 0.000 0.466 318 T N 1.284 115.926 114.554 0.146 0.000 2.777 318 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 318 T C 1.966 176.820 174.700 0.257 0.000 1.040 318 T CA 0.763 62.978 62.100 0.192 0.000 1.141 318 T CB -0.143 68.833 68.868 0.181 0.000 0.868 318 T HN 0.099 nan 8.240 nan 0.000 0.444 319 I N 0.956 121.598 120.570 0.120 0.000 2.163 319 I HA -0.225 3.944 4.170 -0.000 0.000 0.243 319 I C 2.819 179.017 176.117 0.135 0.000 1.085 319 I CA 1.275 62.633 61.300 0.096 0.000 1.347 319 I CB -0.313 37.683 38.000 -0.007 0.000 1.044 319 I HN 0.181 nan 8.210 nan 0.000 0.408 320 Q N 0.081 119.944 119.800 0.105 0.000 2.124 320 Q HA -0.258 4.082 4.340 -0.000 0.000 0.202 320 Q C 1.840 177.881 176.000 0.070 0.000 0.977 320 Q CA 1.835 57.682 55.803 0.074 0.000 0.850 320 Q CB -0.444 28.328 28.738 0.057 0.000 0.901 320 Q HN 0.556 nan 8.270 nan 0.000 0.429 321 W N -0.609 120.652 121.300 -0.064 0.000 2.354 321 W HA -0.233 4.426 4.660 -0.001 0.000 0.315 321 W C 1.458 177.842 176.519 -0.225 0.000 1.206 321 W CA 1.785 59.007 57.345 -0.205 0.000 1.290 321 W CB -0.512 28.740 29.460 -0.346 0.000 1.152 321 W HN 0.228 nan 8.180 nan 0.000 0.489 322 Y N -0.019 120.367 120.300 0.144 0.000 2.333 322 Y HA -0.228 4.321 4.550 -0.000 0.000 0.290 322 Y C 2.646 178.628 175.900 0.137 0.000 1.144 322 Y CA 2.066 60.239 58.100 0.121 0.000 1.228 322 Y CB -0.896 37.608 38.460 0.073 0.000 0.985 322 Y HN -0.158 nan 8.280 nan 0.000 0.542 323 T N -0.904 113.741 114.554 0.152 0.000 2.812 323 T HA -0.126 4.223 4.350 -0.000 0.000 0.264 323 T C 1.108 175.784 174.700 -0.041 0.000 1.042 323 T CA 1.509 63.664 62.100 0.092 0.000 1.140 323 T CB -0.217 68.684 68.868 0.054 0.000 0.870 323 T HN 0.249 nan 8.240 nan 0.000 0.445 324 D N 1.356 121.657 120.400 -0.164 0.000 2.347 324 D HA 0.040 4.680 4.640 -0.000 0.000 0.215 324 D C 0.790 176.868 176.300 -0.371 0.000 0.976 324 D CA 0.568 54.421 54.000 -0.245 0.000 0.884 324 D CB -0.040 40.600 40.800 -0.266 0.000 0.915 324 D HN 0.325 nan 8.370 nan 0.000 0.526 325 N N 0.801 119.197 118.700 -0.506 0.000 2.599 325 N HA 0.089 4.829 4.740 -0.000 0.000 0.309 325 N C 0.779 176.090 175.510 -0.332 0.000 1.743 325 N CA -0.024 52.679 53.050 -0.578 0.000 0.918 325 N CB 1.024 38.727 38.487 -1.307 0.000 1.339 325 N HN 0.193 nan 8.380 nan 0.000 0.493 326 Q N 0.152 119.762 119.800 -0.316 0.000 2.170 326 Q HA -0.110 4.229 4.340 -0.000 0.000 0.203 326 Q C 0.515 176.065 176.000 -0.750 0.000 0.976 326 Q CA 1.134 56.535 55.803 -0.670 0.000 0.858 326 Q CB 0.178 28.619 28.738 -0.495 0.000 0.907 326 Q HN 0.251 nan 8.270 nan 0.000 0.433 327 D N -0.288 119.887 120.400 -0.375 0.000 2.263 327 D HA -0.165 4.475 4.640 -0.000 0.000 0.208 327 D C 1.163 177.384 176.300 -0.132 0.000 0.971 327 D CA 0.632 54.483 54.000 -0.249 0.000 0.867 327 D CB -0.277 40.438 40.800 -0.142 0.000 0.929 327 D HN 0.399 nan 8.370 nan 0.000 0.492 328 W N 0.679 121.821 121.300 -0.264 0.000 2.467 328 W HA -0.112 4.548 4.660 -0.001 0.000 0.275 328 W C 1.490 178.056 176.519 0.077 0.000 1.239 328 W CA 1.033 58.343 57.345 -0.058 0.000 1.266 328 W CB 0.018 29.464 29.460 -0.024 0.000 1.112 328 W HN 0.168 nan 8.180 nan 0.000 0.576 329 W N 0.718 122.095 121.300 0.128 0.000 2.661 329 W HA 0.241 4.900 4.660 -0.001 0.000 0.288 329 W C 1.730 178.240 176.519 -0.014 0.000 1.014 329 W CA 0.471 57.814 57.345 -0.004 0.000 1.396 329 W CB -0.857 28.743 29.460 0.233 0.000 0.963 329 W HN -0.032 nan 8.180 nan 0.000 0.584 330 K N 2.027 122.164 120.400 -0.439 0.000 2.113 330 K HA -0.092 4.227 4.320 -0.000 0.000 0.208 330 K C 2.018 178.584 176.600 -0.057 0.000 1.047 330 K CA 2.294 58.354 56.287 -0.378 0.000 0.928 330 K CB -0.778 31.381 32.500 -0.568 0.000 0.716 330 K HN -0.009 nan 8.250 nan 0.000 0.446 331 A N 1.050 123.833 122.820 -0.062 0.000 2.167 331 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 331 A C 1.720 179.319 177.584 0.026 0.000 1.151 331 A CA 0.963 52.987 52.037 -0.022 0.000 0.735 331 A CB -0.178 18.795 19.000 -0.044 0.000 0.802 331 A HN 0.471 nan 8.150 nan 0.000 0.467 332 E N -0.825 119.411 120.200 0.059 0.000 2.415 332 E HA -0.051 4.299 4.350 -0.000 0.000 0.197 332 E C 1.717 178.386 176.600 0.115 0.000 1.007 332 E CA 0.208 56.651 56.400 0.072 0.000 0.890 332 E CB 0.173 29.890 29.700 0.028 0.000 0.891 332 E HN 0.420 nan 8.360 nan 0.000 0.496 333 K N 2.064 122.572 120.400 0.180 0.000 2.020 333 K HA -0.246 4.073 4.320 -0.000 0.000 0.212 333 K C 1.808 178.488 176.600 0.133 0.000 1.050 333 K CA 1.955 58.359 56.287 0.195 0.000 0.929 333 K CB -0.243 32.439 32.500 0.304 0.000 0.714 333 K HN 0.059 nan 8.250 nan 0.000 0.443 334 E N -0.799 119.466 120.200 0.108 0.000 2.058 334 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 334 E C 1.772 178.417 176.600 0.075 0.000 0.997 334 E CA 1.323 57.773 56.400 0.084 0.000 0.801 334 E CB -0.281 29.456 29.700 0.062 0.000 0.746 334 E HN 0.414 nan 8.360 nan 0.000 0.450 335 A N 0.394 123.255 122.820 0.068 0.000 1.898 335 A HA -0.119 4.200 4.320 -0.000 0.000 0.216 335 A C 2.399 180.014 177.584 0.052 0.000 1.181 335 A CA 1.373 53.442 52.037 0.052 0.000 0.620 335 A CB -0.580 18.449 19.000 0.048 0.000 0.819 335 A HN 0.232 nan 8.150 nan 0.000 0.442 336 V N 0.364 120.328 119.914 0.082 0.000 2.295 336 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 336 V C 2.560 178.732 176.094 0.131 0.000 1.049 336 V CA 2.103 64.452 62.300 0.082 0.000 1.024 336 V CB -0.690 31.223 31.823 0.149 0.000 0.648 336 V HN 0.521 nan 8.190 nan 0.000 0.447 337 E N 0.424 120.729 120.200 0.174 0.000 2.110 337 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 337 E C 2.356 179.054 176.600 0.164 0.000 0.988 337 E CA 1.464 57.992 56.400 0.213 0.000 0.804 337 E CB -0.563 29.228 29.700 0.153 0.000 0.745 337 E HN 0.571 nan 8.360 nan 0.000 0.458 338 A N 1.627 124.507 122.820 0.100 0.000 1.933 338 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 338 A C 2.078 179.695 177.584 0.055 0.000 1.175 338 A CA 1.907 53.987 52.037 0.070 0.000 0.628 338 A CB -0.746 18.282 19.000 0.046 0.000 0.814 338 A HN 0.266 nan 8.150 nan 0.000 0.444 339 N N -1.375 117.335 118.700 0.017 0.000 2.120 339 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 339 N C 1.519 177.023 175.510 -0.010 0.000 1.024 339 N CA 1.866 54.889 53.050 -0.045 0.000 0.852 339 N CB -0.474 37.924 38.487 -0.149 0.000 1.003 339 N HN 0.620 nan 8.380 nan 0.000 0.424 340 Y N -0.047 120.286 120.300 0.055 0.000 2.274 340 Y HA -0.076 4.474 4.550 -0.001 0.000 0.290 340 Y C 2.335 178.258 175.900 0.039 0.000 1.145 340 Y CA 0.783 58.920 58.100 0.062 0.000 1.203 340 Y CB -0.148 38.372 38.460 0.100 0.000 0.984 340 Y HN 0.179 nan 8.280 nan 0.000 0.533 341 A N 0.261 123.193 122.820 0.186 0.000 2.070 341 A HA -0.174 4.145 4.320 -0.000 0.000 0.220 341 A C 2.050 179.678 177.584 0.073 0.000 1.159 341 A CA 1.221 53.325 52.037 0.111 0.000 0.656 341 A CB -0.392 18.659 19.000 0.086 0.000 0.800 341 A HN 0.377 nan 8.150 nan 0.000 0.453 342 K N -0.620 119.817 120.400 0.062 0.000 2.209 342 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 342 K C 1.460 178.077 176.600 0.029 0.000 1.048 342 K CA 1.709 58.017 56.287 0.034 0.000 0.940 342 K CB -0.165 32.345 32.500 0.016 0.000 0.729 342 K HN 0.724 nan 8.250 nan 0.000 0.451 343 T N -3.301 111.280 114.554 0.045 0.000 3.058 343 T HA 0.150 4.500 4.350 -0.000 0.000 0.278 343 T C 0.285 174.991 174.700 0.010 0.000 0.974 343 T CA -0.479 61.634 62.100 0.021 0.000 0.893 343 T CB 0.485 69.359 68.868 0.011 0.000 1.138 343 T HN -0.065 nan 8.240 nan 0.000 0.529 344 Q N 1.668 121.491 119.800 0.037 0.000 2.330 344 Q HA 0.517 4.857 4.340 -0.000 0.000 0.269 344 Q C -1.011 175.003 176.000 0.024 0.000 1.022 344 Q CA -0.638 55.170 55.803 0.009 0.000 0.796 344 Q CB 2.368 31.119 28.738 0.021 0.000 1.271 344 Q HN 0.690 nan 8.270 nan 0.000 0.450 345 E N 0.382 120.588 120.200 0.010 0.000 2.336 345 E HA 0.568 4.918 4.350 -0.000 0.000 0.267 345 E C -0.947 175.671 176.600 0.030 0.000 0.906 345 E CA -0.979 55.434 56.400 0.021 0.000 0.781 345 E CB 1.456 31.165 29.700 0.014 0.000 1.261 345 E HN 0.177 nan 8.360 nan 0.000 0.436 346 V N 2.809 122.744 119.914 0.036 0.000 2.637 346 V HA 0.182 4.302 4.120 -0.000 0.000 0.296 346 V C 0.568 176.688 176.094 0.043 0.000 1.046 346 V CA 0.137 62.466 62.300 0.047 0.000 1.066 346 V CB -0.083 31.763 31.823 0.037 0.000 0.968 346 V HN 0.635 nan 8.190 nan 0.000 0.483 347 I N 0.000 120.608 120.570 0.064 0.000 2.984 347 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 347 I CA 0.000 61.324 61.300 0.041 0.000 1.566 347 I CB 0.000 38.020 38.000 0.034 0.000 1.214 347 I HN 0.000 nan 8.210 nan 0.000 0.494