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 1k73_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKLDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.261 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 Q N 1.036 120.798 119.800 -0.064 0.000 2.222 2 Q HA 0.813 5.153 4.340 -0.000 0.000 0.252 2 Q C -0.988 174.955 176.000 -0.095 0.000 0.926 2 Q CA -0.607 55.153 55.803 -0.072 0.000 0.899 2 Q CB 1.626 30.332 28.738 -0.054 0.000 1.250 2 Q HN 0.604 nan 8.270 nan 0.000 0.441 3 A N 1.375 124.133 122.820 -0.104 0.000 2.340 3 A HA 0.528 4.848 4.320 -0.000 0.000 0.297 3 A C -0.691 176.846 177.584 -0.078 0.000 1.195 3 A CA -0.823 51.144 52.037 -0.116 0.000 0.769 3 A CB 0.713 19.606 19.000 -0.178 0.000 1.163 3 A HN 0.637 nan 8.150 nan 0.000 0.472 4 T N 4.205 118.734 114.554 -0.042 0.000 2.775 4 T HA 0.268 4.618 4.350 -0.000 0.000 0.287 4 T C 0.498 175.150 174.700 -0.080 0.000 0.909 4 T CA 0.503 62.553 62.100 -0.084 0.000 1.081 4 T CB -0.797 68.028 68.868 -0.073 0.000 0.891 4 T HN 0.457 nan 8.240 nan 0.000 0.544 5 I N 3.707 124.202 120.570 -0.125 0.000 2.588 5 I HA 0.188 4.358 4.170 -0.000 0.000 0.283 5 I C -0.217 175.790 176.117 -0.183 0.000 1.119 5 I CA -0.257 61.010 61.300 -0.055 0.000 1.419 5 I CB 0.323 38.295 38.000 -0.046 0.000 1.394 5 I HN 0.507 nan 8.210 nan 0.000 0.562 6 Y N 3.837 124.129 120.300 -0.013 0.000 2.468 6 Y HA 0.275 4.825 4.550 -0.000 0.000 0.342 6 Y C 0.284 176.194 175.900 0.017 0.000 1.021 6 Y CA -1.026 57.073 58.100 -0.001 0.000 1.079 6 Y CB 1.216 39.671 38.460 -0.007 0.000 1.226 6 Y HN 0.559 nan 8.280 nan 0.000 0.460 7 D N 1.279 121.777 120.400 0.163 0.000 2.437 7 D HA 0.125 4.765 4.640 -0.000 0.000 0.259 7 D C 0.538 176.925 176.300 0.146 0.000 1.118 7 D CA -0.489 53.583 54.000 0.120 0.000 1.017 7 D CB 1.160 42.002 40.800 0.070 0.000 1.120 7 D HN 0.601 nan 8.370 nan 0.000 0.541 8 L N -0.221 121.077 121.223 0.126 0.000 2.721 8 L HA -0.069 4.271 4.340 -0.000 0.000 0.241 8 L C 0.662 177.594 176.870 0.105 0.000 1.168 8 L CA 0.727 55.646 54.840 0.131 0.000 0.866 8 L CB -0.490 41.639 42.059 0.117 0.000 0.996 8 L HN 0.304 nan 8.230 nan 0.000 0.451 9 D N -0.252 120.208 120.400 0.100 0.000 2.449 9 D HA 0.122 4.762 4.640 -0.000 0.000 0.210 9 D C 1.589 177.950 176.300 0.102 0.000 1.094 9 D CA 0.949 54.998 54.000 0.082 0.000 0.846 9 D CB 1.156 41.995 40.800 0.064 0.000 1.003 9 D HN 0.311 nan 8.370 nan 0.000 0.504 10 G N 1.437 110.327 108.800 0.150 0.000 2.141 10 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.231 10 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.231 10 G C 0.088 175.188 174.900 0.332 0.000 0.984 10 G CA -0.418 44.806 45.100 0.206 0.000 0.660 10 G HN 0.153 nan 8.290 nan 0.000 0.525 11 N N 1.513 120.341 118.700 0.213 0.000 2.456 11 N HA 0.493 5.233 4.740 -0.000 0.000 0.288 11 N C 0.776 176.256 175.510 -0.050 0.000 1.059 11 N CA 0.453 53.568 53.050 0.108 0.000 0.946 11 N CB 1.302 39.818 38.487 0.048 0.000 1.150 11 N HN 0.530 nan 8.380 nan 0.000 0.479 12 T N -1.538 112.876 114.554 -0.235 0.000 2.939 12 T HA -0.044 4.306 4.350 -0.000 0.000 0.319 12 T C 0.162 174.714 174.700 -0.248 0.000 1.082 12 T CA -0.077 61.738 62.100 -0.474 0.000 1.133 12 T CB 0.689 69.349 68.868 -0.346 0.000 1.019 12 T HN 0.517 nan 8.240 nan 0.000 0.548 13 D N 1.486 121.740 120.400 -0.244 0.000 3.118 13 D HA 0.372 5.012 4.640 -0.000 0.000 0.286 13 D C 0.680 176.914 176.300 -0.110 0.000 1.255 13 D CA 0.411 54.336 54.000 -0.124 0.000 0.748 13 D CB -0.059 40.698 40.800 -0.072 0.000 1.332 13 D HN 1.235 nan 8.370 nan 0.000 0.575 14 G N 1.878 110.608 108.800 -0.116 0.000 2.568 14 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.222 14 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.222 14 G C -0.782 174.054 174.900 -0.105 0.000 1.321 14 G CA 0.020 45.066 45.100 -0.090 0.000 0.893 14 G HN 0.607 nan 8.290 nan 0.000 0.569 15 E N -2.570 117.583 120.200 -0.078 0.000 2.401 15 E HA 0.557 4.907 4.350 -0.000 0.000 0.283 15 E C -1.092 175.471 176.600 -0.062 0.000 1.053 15 E CA -1.086 55.267 56.400 -0.078 0.000 0.842 15 E CB 1.362 31.013 29.700 -0.081 0.000 1.222 15 E HN 1.030 nan 8.360 nan 0.000 0.429 16 V N 0.736 120.610 119.914 -0.067 0.000 3.103 16 V HA 0.368 4.488 4.120 -0.000 0.000 0.318 16 V C -0.469 175.579 176.094 -0.078 0.000 1.114 16 V CA -0.972 61.290 62.300 -0.063 0.000 1.020 16 V CB 1.814 33.602 31.823 -0.060 0.000 1.085 16 V HN 0.716 nan 8.190 nan 0.000 0.446 17 D N 1.920 122.280 120.400 -0.068 0.000 2.348 17 D HA 0.267 4.907 4.640 -0.000 0.000 0.253 17 D C -0.265 175.971 176.300 -0.106 0.000 1.161 17 D CA -0.209 53.748 54.000 -0.072 0.000 0.876 17 D CB 1.688 42.461 40.800 -0.045 0.000 1.160 17 D HN 0.297 nan 8.370 nan 0.000 0.459 18 L N 5.754 126.892 121.223 -0.142 0.000 2.456 18 L HA 0.183 4.523 4.340 -0.000 0.000 0.277 18 L C -2.006 174.801 176.870 -0.105 0.000 1.124 18 L CA -1.086 53.611 54.840 -0.238 0.000 0.880 18 L CB 0.073 41.961 42.059 -0.286 0.000 1.192 18 L HN 0.167 nan 8.230 nan 0.000 0.463 19 P HA -0.032 nan 4.420 nan 0.000 0.269 19 P C -0.113 177.278 177.300 0.152 0.000 1.205 19 P CA -0.081 63.070 63.100 0.084 0.000 0.780 19 P CB 0.691 32.475 31.700 0.141 0.000 0.858 20 D N 0.582 121.035 120.400 0.089 0.000 2.116 20 D HA -0.150 4.490 4.640 -0.000 0.000 0.193 20 D C 1.842 178.183 176.300 0.069 0.000 0.998 20 D CA 1.725 55.765 54.000 0.067 0.000 0.836 20 D CB -0.922 39.897 40.800 0.032 0.000 0.951 20 D HN 0.293 nan 8.370 nan 0.000 0.449 21 V N -0.892 119.044 119.914 0.036 0.000 2.439 21 V HA -0.276 3.844 4.120 -0.000 0.000 0.253 21 V C 1.979 177.996 176.094 -0.128 0.000 1.074 21 V CA 1.439 63.693 62.300 -0.075 0.000 1.076 21 V CB -1.396 30.322 31.823 -0.175 0.000 0.664 21 V HN 0.000 nan 8.190 nan 0.000 0.461 22 F N 1.041 120.956 119.950 -0.058 0.000 2.773 22 F HA 0.133 4.660 4.527 -0.000 0.000 0.299 22 F C 2.192 177.967 175.800 -0.041 0.000 1.204 22 F CA 1.162 59.124 58.000 -0.062 0.000 1.454 22 F CB -0.498 38.439 39.000 -0.105 0.000 1.117 22 F HN 0.290 nan 8.300 nan 0.000 0.590 23 E N -1.280 118.977 120.200 0.095 0.000 2.489 23 E HA 0.058 4.408 4.350 -0.000 0.000 0.204 23 E C 0.481 177.093 176.600 0.020 0.000 1.006 23 E CA -0.030 56.404 56.400 0.056 0.000 0.936 23 E CB 0.337 30.064 29.700 0.045 0.000 1.002 23 E HN 0.042 nan 8.360 nan 0.000 0.488 24 T N 4.694 119.244 114.554 -0.007 0.000 2.866 24 T HA 0.009 4.359 4.350 -0.000 0.000 0.293 24 T C -2.288 172.406 174.700 -0.011 0.000 1.005 24 T CA -0.717 61.370 62.100 -0.021 0.000 1.162 24 T CB 0.341 69.178 68.868 -0.052 0.000 0.968 24 T HN 0.053 nan 8.240 nan 0.000 0.530 25 P HA 0.053 nan 4.420 nan 0.000 0.263 25 P C -0.215 177.084 177.300 -0.002 0.000 1.195 25 P CA -0.246 62.854 63.100 0.000 0.000 0.762 25 P CB 0.302 32.003 31.700 0.001 0.000 0.799 26 V N 5.454 125.370 119.914 0.004 0.000 2.458 26 V HA -0.043 4.077 4.120 -0.000 0.000 0.287 26 V C 1.293 177.389 176.094 0.003 0.000 1.009 26 V CA 0.692 62.994 62.300 0.004 0.000 1.091 26 V CB -0.765 31.066 31.823 0.013 0.000 0.960 26 V HN 0.487 nan 8.190 nan 0.000 0.476 27 R N 3.872 124.371 120.500 -0.001 0.000 2.396 27 R HA 0.266 4.606 4.340 -0.000 0.000 0.292 27 R C 1.327 177.628 176.300 0.001 0.000 1.240 27 R CA 0.368 56.468 56.100 -0.000 0.000 1.270 27 R CB 0.661 30.958 30.300 -0.004 0.000 1.108 27 R HN 0.806 nan 8.270 nan 0.000 0.573 28 S N 1.301 117.004 115.700 0.005 0.000 2.474 28 S HA -0.168 4.302 4.470 -0.000 0.000 0.235 28 S C 1.215 175.817 174.600 0.004 0.000 0.997 28 S CA 1.175 59.379 58.200 0.006 0.000 0.949 28 S CB -0.152 63.054 63.200 0.009 0.000 0.766 28 S HN 0.710 nan 8.310 nan 0.000 0.517 29 D N 2.036 122.438 120.400 0.003 0.000 2.162 29 D HA -0.066 4.574 4.640 -0.000 0.000 0.203 29 D C 2.042 178.342 176.300 0.001 0.000 0.967 29 D CA 0.630 54.632 54.000 0.002 0.000 0.840 29 D CB -0.551 40.249 40.800 0.002 0.000 0.972 29 D HN 0.469 nan 8.370 nan 0.000 0.482 30 L N 0.238 121.461 121.223 -0.001 0.000 2.156 30 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 30 L C 2.797 179.666 176.870 -0.002 0.000 1.095 30 L CA 0.480 55.318 54.840 -0.002 0.000 0.770 30 L CB -0.262 41.794 42.059 -0.005 0.000 0.914 30 L HN -0.053 nan 8.230 nan 0.000 0.439 31 I N 0.078 120.647 120.570 -0.002 0.000 2.179 31 I HA -0.204 3.965 4.170 -0.000 0.000 0.242 31 I C 2.663 178.781 176.117 0.002 0.000 1.088 31 I CA 1.493 62.793 61.300 -0.001 0.000 1.357 31 I CB -0.882 37.118 38.000 0.001 0.000 1.051 31 I HN 0.261 nan 8.210 nan 0.000 0.409 32 G N 0.764 109.566 108.800 0.003 0.000 2.442 32 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 32 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 32 G C 1.723 176.625 174.900 0.003 0.000 1.141 32 G CA 0.898 46.000 45.100 0.004 0.000 0.763 32 G HN 0.320 nan 8.290 nan 0.000 0.554 33 K N 0.464 120.865 120.400 0.002 0.000 2.097 33 K HA 0.091 4.411 4.320 -0.000 0.000 0.205 33 K C 2.792 179.393 176.600 0.002 0.000 1.050 33 K CA 1.124 57.413 56.287 0.002 0.000 0.938 33 K CB -0.262 32.238 32.500 0.001 0.000 0.718 33 K HN 0.218 nan 8.250 nan 0.000 0.442 34 A N 0.490 123.311 122.820 0.001 0.000 1.930 34 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 34 A C 2.168 179.753 177.584 0.003 0.000 1.175 34 A CA 1.417 53.455 52.037 0.001 0.000 0.627 34 A CB -0.445 18.554 19.000 -0.002 0.000 0.815 34 A HN 0.165 nan 8.150 nan 0.000 0.443 35 V N -0.367 119.549 119.914 0.003 0.000 2.379 35 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 35 V C 2.563 178.661 176.094 0.006 0.000 1.044 35 V CA 2.045 64.348 62.300 0.005 0.000 1.036 35 V CB -0.783 31.044 31.823 0.006 0.000 0.664 35 V HN 0.538 nan 8.190 nan 0.000 0.453 36 R N -0.000 120.503 120.500 0.006 0.000 2.094 36 R HA -0.221 4.119 4.340 -0.000 0.000 0.239 36 R C 2.411 178.716 176.300 0.008 0.000 1.137 36 R CA 1.846 57.950 56.100 0.007 0.000 0.943 36 R CB -0.575 29.728 30.300 0.006 0.000 0.850 36 R HN 0.533 nan 8.270 nan 0.000 0.433 37 A N 0.506 123.329 122.820 0.006 0.000 1.877 37 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 37 A C 2.307 179.896 177.584 0.008 0.000 1.186 37 A CA 1.824 53.865 52.037 0.007 0.000 0.620 37 A CB -0.776 18.227 19.000 0.005 0.000 0.822 37 A HN 0.497 nan 8.150 nan 0.000 0.443 38 A N -0.980 121.844 122.820 0.007 0.000 1.972 38 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 38 A C 2.107 179.697 177.584 0.010 0.000 1.169 38 A CA 1.661 53.703 52.037 0.008 0.000 0.635 38 A CB -0.474 18.530 19.000 0.007 0.000 0.810 38 A HN 0.676 nan 8.150 nan 0.000 0.446 39 Q N -0.998 118.808 119.800 0.010 0.000 2.187 39 Q HA 0.048 4.388 4.340 -0.000 0.000 0.199 39 Q C 2.392 178.400 176.000 0.014 0.000 0.957 39 Q CA 0.973 56.782 55.803 0.011 0.000 0.857 39 Q CB -0.248 28.496 28.738 0.010 0.000 0.929 39 Q HN 0.684 nan 8.270 nan 0.000 0.453 40 A N 1.552 124.381 122.820 0.015 0.000 1.872 40 A HA -0.154 4.166 4.320 -0.000 0.000 0.214 40 A C 1.689 179.286 177.584 0.021 0.000 1.187 40 A CA 1.163 53.211 52.037 0.020 0.000 0.614 40 A CB -0.397 18.614 19.000 0.018 0.000 0.826 40 A HN 0.277 nan 8.150 nan 0.000 0.442 41 N N 0.285 118.995 118.700 0.017 0.000 2.430 41 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 41 N C 1.444 176.965 175.510 0.018 0.000 1.032 41 N CA 1.496 54.556 53.050 0.016 0.000 0.893 41 N CB -0.328 38.166 38.487 0.012 0.000 0.957 41 N HN 0.805 nan 8.380 nan 0.000 0.442 42 R N -0.443 120.068 120.500 0.018 0.000 2.393 42 R HA 0.260 4.600 4.340 -0.000 0.000 0.244 42 R C -0.074 176.239 176.300 0.022 0.000 0.920 42 R CA -0.305 55.806 56.100 0.018 0.000 1.076 42 R CB 0.218 30.526 30.300 0.014 0.000 1.119 42 R HN -0.251 nan 8.270 nan 0.000 0.524 43 K N 2.151 122.568 120.400 0.029 0.000 2.270 43 K HA 0.132 4.452 4.320 -0.000 0.000 0.276 43 K C -0.397 176.236 176.600 0.055 0.000 1.023 43 K CA 0.000 56.310 56.287 0.039 0.000 0.955 43 K CB 1.050 33.580 32.500 0.051 0.000 0.975 43 K HN 0.197 nan 8.250 nan 0.000 0.471 44 Q N 1.386 121.223 119.800 0.062 0.000 2.230 44 Q HA 0.179 4.519 4.340 -0.000 0.000 0.248 44 Q C -0.660 175.435 176.000 0.157 0.000 0.915 44 Q CA -0.787 55.064 55.803 0.080 0.000 0.900 44 Q CB 1.111 29.883 28.738 0.057 0.000 1.229 44 Q HN 0.460 nan 8.270 nan 0.000 0.439 45 D N 1.484 121.961 120.400 0.129 0.000 2.382 45 D HA 0.182 4.822 4.640 -0.000 0.000 0.245 45 D C -0.721 175.706 176.300 0.212 0.000 1.120 45 D CA 0.583 54.662 54.000 0.132 0.000 0.890 45 D CB 0.429 41.256 40.800 0.045 0.000 1.201 45 D HN 0.373 nan 8.370 nan 0.000 0.433 46 Y N -1.118 119.185 120.300 0.004 0.000 2.829 46 Y HA 0.754 5.304 4.550 -0.000 0.000 0.322 46 Y C -0.217 175.686 175.900 0.004 0.000 1.357 46 Y CA -1.172 56.930 58.100 0.004 0.000 1.081 46 Y CB 1.377 39.840 38.460 0.005 0.000 1.339 46 Y HN 0.526 nan 8.280 nan 0.000 0.469 47 G N 0.409 109.238 108.800 0.049 0.000 2.343 47 G HA2 0.426 4.386 3.960 -0.000 0.000 0.298 47 G HA3 0.426 4.386 3.960 -0.000 0.000 0.298 47 G C -1.289 173.631 174.900 0.034 0.000 1.644 47 G CA -0.590 44.471 45.100 -0.065 0.000 0.958 47 G HN 1.233 nan 8.290 nan 0.000 0.702 48 S N 0.634 116.348 115.700 0.024 0.000 2.589 48 S HA 0.465 4.935 4.470 -0.000 0.000 0.265 48 S C 0.266 174.874 174.600 0.012 0.000 1.342 48 S CA -0.208 58.011 58.200 0.031 0.000 1.005 48 S CB 1.461 64.676 63.200 0.025 0.000 0.909 48 S HN 0.802 nan 8.310 nan 0.000 0.555 49 D N 0.790 121.205 120.400 0.025 0.000 2.458 49 D HA -0.015 4.625 4.640 -0.000 0.000 0.243 49 D C 1.195 177.494 176.300 -0.002 0.000 1.146 49 D CA 0.056 54.074 54.000 0.031 0.000 0.877 49 D CB 0.617 41.452 40.800 0.058 0.000 1.176 49 D HN 0.593 nan 8.370 nan 0.000 0.461 50 E N 3.268 123.446 120.200 -0.037 0.000 2.130 50 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 50 E C 1.103 177.533 176.600 -0.284 0.000 0.998 50 E CA 1.277 57.570 56.400 -0.178 0.000 0.806 50 E CB -0.183 29.361 29.700 -0.260 0.000 0.738 50 E HN 0.684 nan 8.360 nan 0.000 0.459 51 Y N 0.277 120.574 120.300 -0.004 0.000 2.468 51 Y HA 0.310 4.860 4.550 -0.000 0.000 0.268 51 Y C 0.849 176.746 175.900 -0.005 0.000 1.177 51 Y CA -0.303 57.794 58.100 -0.006 0.000 1.265 51 Y CB 0.393 38.850 38.460 -0.005 0.000 1.103 51 Y HN -0.133 nan 8.280 nan 0.000 0.522 52 A N 0.587 123.464 122.820 0.095 0.000 2.537 52 A HA 0.371 4.691 4.320 -0.000 0.000 0.260 52 A C 1.586 179.199 177.584 0.048 0.000 1.082 52 A CA 1.047 53.122 52.037 0.064 0.000 0.765 52 A CB -0.911 18.111 19.000 0.037 0.000 1.019 52 A HN 0.895 nan 8.150 nan 0.000 0.507 53 G N 1.362 110.192 108.800 0.050 0.000 2.195 53 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.246 53 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.246 53 G C 0.568 175.496 174.900 0.046 0.000 0.984 53 G CA 0.493 45.614 45.100 0.035 0.000 0.633 53 G HN 0.867 nan 8.290 nan 0.000 0.525 54 L N -0.313 120.961 121.223 0.085 0.000 2.640 54 L HA 0.334 4.674 4.340 -0.000 0.000 0.230 54 L C 1.575 178.503 176.870 0.096 0.000 1.123 54 L CA -0.235 54.669 54.840 0.106 0.000 0.900 54 L CB 0.295 42.465 42.059 0.185 0.000 1.146 54 L HN 0.046 nan 8.230 nan 0.000 0.484 55 R N 0.744 121.285 120.500 0.068 0.000 3.710 55 R HA 0.208 4.548 4.340 -0.000 0.000 0.201 55 R C -0.206 176.097 176.300 0.005 0.000 1.641 55 R CA 0.166 56.276 56.100 0.017 0.000 1.390 55 R CB 0.036 30.339 30.300 0.004 0.000 1.341 55 R HN -0.063 nan 8.270 nan 0.000 0.728 56 T N -0.220 114.336 114.554 0.003 0.000 2.907 56 T HA 0.250 4.600 4.350 -0.000 0.000 0.344 56 T C -2.474 172.219 174.700 -0.012 0.000 1.675 56 T CA -1.108 60.989 62.100 -0.006 0.000 1.076 56 T CB 1.553 70.421 68.868 -0.000 0.000 1.483 56 T HN 0.222 nan 8.240 nan 0.000 0.487 57 P HA 0.413 nan 4.420 nan 0.000 0.266 57 P C 0.396 177.666 177.300 -0.050 0.000 1.381 57 P CA -0.134 62.946 63.100 -0.034 0.000 0.940 57 P CB -0.179 31.498 31.700 -0.037 0.000 1.435 58 A N 0.959 123.752 122.820 -0.044 0.000 2.624 58 A HA -0.035 4.285 4.320 -0.000 0.000 0.231 58 A C 0.332 177.862 177.584 -0.091 0.000 1.034 58 A CA 0.828 52.827 52.037 -0.063 0.000 0.754 58 A CB -0.149 18.831 19.000 -0.034 0.000 0.953 58 A HN 0.301 nan 8.150 nan 0.000 0.509 59 E N 0.234 120.339 120.200 -0.158 0.000 2.416 59 E HA 0.472 4.822 4.350 -0.000 0.000 0.273 59 E C -0.933 175.520 176.600 -0.246 0.000 0.935 59 E CA -0.720 55.568 56.400 -0.187 0.000 0.784 59 E CB 2.092 31.654 29.700 -0.230 0.000 1.301 59 E HN 0.619 nan 8.360 nan 0.000 0.454 60 S N 0.504 116.098 115.700 -0.177 0.000 2.554 60 S HA 0.263 4.733 4.470 -0.000 0.000 0.278 60 S C 0.184 174.686 174.600 -0.163 0.000 1.242 60 S CA -0.435 57.700 58.200 -0.108 0.000 1.051 60 S CB 0.234 63.419 63.200 -0.024 0.000 0.986 60 S HN 0.468 nan 8.310 nan 0.000 0.502 61 F N 3.657 123.573 119.950 -0.057 0.000 2.558 61 F HA 0.273 4.800 4.527 -0.000 0.000 0.298 61 F C 1.896 177.612 175.800 -0.140 0.000 1.119 61 F CA 0.878 58.836 58.000 -0.070 0.000 1.451 61 F CB -0.538 38.440 39.000 -0.037 0.000 1.091 61 F HN 0.985 nan 8.300 nan 0.000 0.563 62 G N -0.108 108.634 108.800 -0.097 0.000 2.632 62 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.224 62 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.224 62 G C -0.141 174.579 174.900 -0.300 0.000 1.341 62 G CA -0.535 44.295 45.100 -0.450 0.000 0.880 62 G HN 0.194 nan 8.290 nan 0.000 0.566 63 S N -0.040 115.550 115.700 -0.184 0.000 2.614 63 S HA 0.601 5.071 4.470 -0.000 0.000 0.265 63 S C 1.434 176.065 174.600 0.052 0.000 1.303 63 S CA 1.377 59.636 58.200 0.098 0.000 1.000 63 S CB 1.135 64.419 63.200 0.141 0.000 0.935 63 S HN 2.599 nan 8.310 nan 0.000 0.551 64 G N 1.104 109.938 108.800 0.057 0.000 2.428 64 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.199 64 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.199 64 G C 0.420 175.317 174.900 -0.004 0.000 1.005 64 G CA -0.020 45.094 45.100 0.023 0.000 0.671 64 G HN 0.712 nan 8.290 nan 0.000 0.485 65 R N 0.666 121.156 120.500 -0.017 0.000 2.613 65 R HA 0.527 4.867 4.340 -0.000 0.000 0.361 65 R C 1.301 177.578 176.300 -0.038 0.000 1.072 65 R CA 0.523 56.587 56.100 -0.060 0.000 1.089 65 R CB 0.294 30.501 30.300 -0.155 0.000 1.343 65 R HN 1.485 nan 8.270 nan 0.000 0.571 66 G N 1.321 110.121 108.800 -0.000 0.000 2.305 66 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.287 66 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.287 66 G C -0.361 174.544 174.900 0.008 0.000 1.036 66 G CA 0.630 45.733 45.100 0.005 0.000 0.887 66 G HN 0.528 nan 8.290 nan 0.000 0.505 67 Q N -0.936 118.884 119.800 0.033 0.000 2.394 67 Q HA 0.750 5.090 4.340 -0.000 0.000 0.273 67 Q C 0.345 176.411 176.000 0.111 0.000 1.089 67 Q CA -0.100 55.733 55.803 0.049 0.000 0.812 67 Q CB 1.749 30.504 28.738 0.028 0.000 1.353 67 Q HN 0.926 nan 8.270 nan 0.000 0.438 68 A N 1.545 124.417 122.820 0.088 0.000 2.386 68 A HA 0.150 4.470 4.320 -0.000 0.000 0.248 68 A C -0.820 176.888 177.584 0.207 0.000 1.082 68 A CA 0.000 52.087 52.037 0.083 0.000 0.789 68 A CB 0.025 19.048 19.000 0.037 0.000 1.025 68 A HN 0.882 nan 8.150 nan 0.000 0.490 69 H N 0.783 119.881 119.070 0.047 0.000 3.198 69 H HA 0.325 4.881 4.556 -0.000 0.000 0.255 69 H C -0.778 174.578 175.328 0.048 0.000 1.729 69 H CA -0.411 55.670 56.048 0.056 0.000 1.495 69 H CB -0.247 29.539 29.762 0.040 0.000 1.807 69 H HN 0.271 nan 8.280 nan 0.000 0.554 70 V N 3.950 123.966 119.914 0.171 0.000 2.604 70 V HA 0.205 4.325 4.120 -0.000 0.000 0.305 70 V C -2.128 174.018 176.094 0.087 0.000 1.043 70 V CA -2.356 60.007 62.300 0.106 0.000 0.888 70 V CB 2.113 33.988 31.823 0.087 0.000 0.995 70 V HN 0.464 nan 8.190 nan 0.000 0.429 71 P HA 0.265 nan 4.420 nan 0.000 0.267 71 P C -0.773 176.535 177.300 0.015 0.000 1.205 71 P CA 0.148 63.247 63.100 -0.001 0.000 0.765 71 P CB 0.409 32.103 31.700 -0.010 0.000 0.828 72 K N 2.277 122.671 120.400 -0.010 0.000 2.477 72 K HA 0.728 5.048 4.320 -0.000 0.000 0.255 72 K C -1.465 175.129 176.600 -0.011 0.000 0.952 72 K CA -0.902 55.410 56.287 0.042 0.000 0.826 72 K CB 1.955 34.566 32.500 0.185 0.000 1.331 72 K HN 0.204 nan 8.250 nan 0.000 0.437 73 L N 1.972 123.211 121.223 0.026 0.000 2.464 73 L HA 0.346 4.686 4.340 -0.000 0.000 0.266 73 L C -1.345 175.550 176.870 0.043 0.000 0.965 73 L CA 0.041 54.886 54.840 0.009 0.000 0.833 73 L CB 1.802 43.855 42.059 -0.010 0.000 1.296 73 L HN 0.682 nan 8.230 nan 0.000 0.405 74 D N 4.196 124.629 120.400 0.055 0.000 2.723 74 D HA -0.178 4.462 4.640 -0.000 0.000 0.236 74 D C 1.045 177.391 176.300 0.077 0.000 1.138 74 D CA 1.676 55.713 54.000 0.061 0.000 0.676 74 D CB -1.091 39.730 40.800 0.036 0.000 1.069 74 D HN 1.255 nan 8.370 nan 0.000 0.430 75 G N -0.100 108.776 108.800 0.126 0.000 2.203 75 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.263 75 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.263 75 G C 0.298 175.251 174.900 0.089 0.000 1.012 75 G CA 0.796 45.970 45.100 0.123 0.000 0.749 75 G HN 0.646 nan 8.290 nan 0.000 0.512 76 R N -0.186 120.363 120.500 0.082 0.000 2.561 76 R HA 0.692 5.032 4.340 -0.000 0.000 0.297 76 R C 0.493 176.828 176.300 0.058 0.000 0.969 76 R CA 0.025 56.159 56.100 0.057 0.000 0.879 76 R CB 1.123 31.447 30.300 0.040 0.000 1.178 76 R HN 0.638 nan 8.270 nan 0.000 0.445 77 A N 3.595 126.447 122.820 0.053 0.000 2.407 77 A HA 0.527 4.847 4.320 -0.000 0.000 0.248 77 A C -0.279 177.324 177.584 0.032 0.000 1.082 77 A CA 0.093 52.159 52.037 0.049 0.000 0.785 77 A CB 0.480 19.508 19.000 0.046 0.000 1.020 77 A HN 0.843 nan 8.150 nan 0.000 0.489 78 R N -0.782 119.733 120.500 0.025 0.000 2.747 78 R HA 0.547 4.887 4.340 -0.000 0.000 0.272 78 R C 0.724 177.031 176.300 0.011 0.000 1.032 78 R CA -0.246 55.864 56.100 0.016 0.000 0.896 78 R CB 1.120 31.427 30.300 0.013 0.000 1.253 78 R HN 0.990 nan 8.270 nan 0.000 0.461 79 R N -0.528 119.978 120.500 0.010 0.000 1.200 79 R HA -0.224 4.116 4.340 -0.000 0.000 0.019 79 R C -0.005 176.295 176.300 -0.001 0.000 0.961 79 R CA 1.972 58.076 56.100 0.007 0.000 1.980 79 R CB -1.903 28.400 30.300 0.005 0.000 0.141 79 R HN 0.436 nan 8.270 nan 0.000 0.730 80 V N -0.093 119.821 119.914 -0.000 0.000 2.928 80 V HA 0.059 4.179 4.120 -0.000 0.000 0.307 80 V C -1.527 174.560 176.094 -0.011 0.000 1.105 80 V CA 0.041 62.337 62.300 -0.006 0.000 1.223 80 V CB 0.596 32.420 31.823 0.003 0.000 0.930 80 V HN 0.337 nan 8.190 nan 0.000 0.499 81 P HA -0.174 nan 4.420 nan 0.000 0.217 81 P C 1.574 178.867 177.300 -0.013 0.000 1.148 81 P CA 1.713 64.796 63.100 -0.028 0.000 0.828 81 P CB -0.044 31.625 31.700 -0.052 0.000 0.783 82 Q N -0.769 119.027 119.800 -0.006 0.000 2.444 82 Q HA 0.107 4.447 4.340 -0.000 0.000 0.206 82 Q C 0.315 176.318 176.000 0.006 0.000 0.948 82 Q CA 0.296 56.100 55.803 0.001 0.000 0.946 82 Q CB -0.265 28.475 28.738 0.003 0.000 1.027 82 Q HN 0.037 nan 8.270 nan 0.000 0.513 83 A N 1.087 123.911 122.820 0.007 0.000 2.301 83 A HA 0.506 4.826 4.320 -0.000 0.000 0.312 83 A C -0.178 177.413 177.584 0.010 0.000 1.182 83 A CA -0.637 51.407 52.037 0.012 0.000 0.826 83 A CB 1.202 20.211 19.000 0.015 0.000 1.134 83 A HN 0.128 nan 8.150 nan 0.000 0.501 84 V N 4.283 124.204 119.914 0.012 0.000 2.540 84 V HA 0.131 4.251 4.120 -0.000 0.000 0.297 84 V C 0.536 176.637 176.094 0.013 0.000 1.024 84 V CA 0.553 62.860 62.300 0.012 0.000 1.105 84 V CB 0.287 32.117 31.823 0.012 0.000 0.938 84 V HN 1.042 nan 8.190 nan 0.000 0.482 85 K N 1.310 121.717 120.400 0.012 0.000 3.533 85 K HA -0.128 4.192 4.320 -0.000 0.000 0.289 85 K C 0.563 177.170 176.600 0.012 0.000 1.317 85 K CA 1.110 57.405 56.287 0.013 0.000 0.967 85 K CB -1.939 30.570 32.500 0.014 0.000 1.323 85 K HN 0.999 nan 8.250 nan 0.000 0.477 86 G N 1.285 110.091 108.800 0.009 0.000 2.580 86 G HA2 0.414 4.374 3.960 -0.000 0.000 0.278 86 G HA3 0.414 4.374 3.960 -0.000 0.000 0.278 86 G C 0.260 175.160 174.900 -0.000 0.000 1.212 86 G CA -0.254 44.849 45.100 0.005 0.000 0.939 86 G HN 0.326 nan 8.290 nan 0.000 0.513 87 R N -1.143 119.352 120.500 -0.008 0.000 2.774 87 R HA 0.389 4.729 4.340 -0.000 0.000 0.269 87 R C 0.084 176.366 176.300 -0.030 0.000 1.068 87 R CA -0.225 55.864 56.100 -0.018 0.000 1.180 87 R CB 0.385 30.667 30.300 -0.030 0.000 1.077 87 R HN 0.300 nan 8.270 nan 0.000 0.513 88 S N 0.427 116.108 115.700 -0.032 0.000 2.465 88 S HA 0.314 4.783 4.470 -0.000 0.000 0.279 88 S C 1.178 175.731 174.600 -0.079 0.000 1.201 88 S CA -0.074 58.106 58.200 -0.034 0.000 1.053 88 S CB 1.098 64.292 63.200 -0.010 0.000 0.953 88 S HN 0.707 nan 8.310 nan 0.000 0.488 89 A N 4.739 127.488 122.820 -0.119 0.000 1.873 89 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 89 A C 0.808 178.131 177.584 -0.436 0.000 1.193 89 A CA 1.368 53.233 52.037 -0.287 0.000 0.629 89 A CB -0.434 18.384 19.000 -0.303 0.000 0.826 89 A HN 0.913 nan 8.150 nan 0.000 0.447 90 H N -0.734 118.327 119.070 -0.015 0.000 2.607 90 H HA 0.346 4.902 4.556 -0.000 0.000 0.248 90 H C -2.604 172.712 175.328 -0.021 0.000 1.355 90 H CA -1.732 54.303 56.048 -0.022 0.000 1.524 90 H CB 0.369 30.120 29.762 -0.017 0.000 1.563 90 H HN 0.470 nan 8.280 nan 0.000 0.509 91 P HA 0.352 nan 4.420 nan 0.000 0.281 91 P C -2.738 174.556 177.300 -0.009 0.000 1.281 91 P CA -1.773 61.341 63.100 0.024 0.000 0.811 91 P CB 0.814 32.514 31.700 0.001 0.000 1.154 92 P HA 0.264 nan 4.420 nan 0.000 0.271 92 P C -0.653 176.525 177.300 -0.204 0.000 1.218 92 P CA 0.185 63.181 63.100 -0.173 0.000 0.780 92 P CB 0.360 31.938 31.700 -0.203 0.000 0.901 93 K N 0.800 121.045 120.400 -0.259 0.000 2.427 93 K HA 0.299 4.619 4.320 -0.000 0.000 0.252 93 K C 0.887 177.365 176.600 -0.204 0.000 0.931 93 K CA -0.583 55.595 56.287 -0.182 0.000 0.793 93 K CB 1.452 33.886 32.500 -0.110 0.000 1.211 93 K HN 0.177 nan 8.250 nan 0.000 0.426 94 T N 1.698 116.170 114.554 -0.137 0.000 2.759 94 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 94 T C 0.974 175.629 174.700 -0.074 0.000 1.042 94 T CA 1.775 63.818 62.100 -0.095 0.000 1.140 94 T CB -0.032 68.809 68.868 -0.046 0.000 0.864 94 T HN 0.550 nan 8.240 nan 0.000 0.455 95 E N 1.097 121.256 120.200 -0.068 0.000 2.265 95 E HA 0.015 4.365 4.350 -0.000 0.000 0.196 95 E C 1.012 177.581 176.600 -0.051 0.000 0.996 95 E CA 0.484 56.855 56.400 -0.049 0.000 0.832 95 E CB -0.103 29.570 29.700 -0.044 0.000 0.756 95 E HN 0.413 nan 8.360 nan 0.000 0.491 96 K N 2.014 122.369 120.400 -0.073 0.000 2.484 96 K HA -0.077 4.243 4.320 -0.000 0.000 0.280 96 K C -0.450 176.124 176.600 -0.045 0.000 1.013 96 K CA -0.064 56.183 56.287 -0.066 0.000 1.029 96 K CB 0.386 32.827 32.500 -0.097 0.000 0.902 96 K HN -0.138 nan 8.250 nan 0.000 0.481 97 D N 4.243 124.626 120.400 -0.029 0.000 2.352 97 D HA 0.056 4.696 4.640 -0.000 0.000 0.245 97 D C -0.053 176.243 176.300 -0.007 0.000 1.224 97 D CA 0.021 54.012 54.000 -0.014 0.000 0.879 97 D CB 0.548 41.341 40.800 -0.011 0.000 1.057 97 D HN 0.488 nan 8.370 nan 0.000 0.491 98 R N 1.689 122.191 120.500 0.004 0.000 2.426 98 R HA 0.127 4.467 4.340 -0.000 0.000 0.263 98 R C 0.648 176.960 176.300 0.021 0.000 0.961 98 R CA -0.330 55.781 56.100 0.019 0.000 1.086 98 R CB 0.259 30.585 30.300 0.043 0.000 1.186 98 R HN 0.342 nan 8.270 nan 0.000 0.537 99 S N 0.093 115.801 115.700 0.013 0.000 2.654 99 S HA 0.548 5.018 4.470 -0.000 0.000 0.283 99 S C -0.130 174.475 174.600 0.009 0.000 1.180 99 S CA -0.786 57.421 58.200 0.012 0.000 1.021 99 S CB 1.335 64.540 63.200 0.009 0.000 1.018 99 S HN 0.088 nan 8.310 nan 0.000 0.532 100 L N 1.749 122.977 121.223 0.008 0.000 2.356 100 L HA 0.531 4.871 4.340 -0.000 0.000 0.277 100 L C -0.681 176.192 176.870 0.004 0.000 0.996 100 L CA -0.875 53.968 54.840 0.006 0.000 0.822 100 L CB 1.841 43.904 42.059 0.007 0.000 1.256 100 L HN 0.640 nan 8.230 nan 0.000 0.413 101 D N 2.061 122.463 120.400 0.003 0.000 2.383 101 D HA 0.684 5.324 4.640 -0.000 0.000 0.248 101 D C -0.976 175.325 176.300 0.002 0.000 1.170 101 D CA 0.128 54.130 54.000 0.002 0.000 0.977 101 D CB 1.437 42.238 40.800 0.001 0.000 1.120 101 D HN 0.133 nan 8.370 nan 0.000 0.481 102 L N 1.617 122.841 121.223 0.001 0.000 2.751 102 L HA 0.264 4.604 4.340 -0.000 0.000 0.261 102 L C -1.659 175.211 176.870 -0.000 0.000 0.927 102 L CA -0.636 54.205 54.840 0.000 0.000 0.968 102 L CB 1.387 43.446 42.059 0.001 0.000 1.432 102 L HN 0.213 nan 8.230 nan 0.000 0.439 103 N N 3.232 121.932 118.700 -0.001 0.000 2.412 103 N HA 0.040 4.780 4.740 -0.000 0.000 0.254 103 N C 0.631 176.140 175.510 -0.002 0.000 1.232 103 N CA 0.048 53.097 53.050 -0.001 0.000 0.880 103 N CB 0.679 39.165 38.487 -0.002 0.000 1.076 103 N HN 0.576 nan 8.380 nan 0.000 0.458 104 D N 2.127 122.526 120.400 -0.001 0.000 2.133 104 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 104 D C 1.252 177.550 176.300 -0.003 0.000 0.997 104 D CA 1.401 55.400 54.000 -0.002 0.000 0.840 104 D CB 0.247 41.047 40.800 -0.001 0.000 0.947 104 D HN 0.519 nan 8.370 nan 0.000 0.452 105 K N 0.550 120.948 120.400 -0.003 0.000 2.026 105 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 105 K C 2.147 178.743 176.600 -0.006 0.000 1.048 105 K CA 0.871 57.155 56.287 -0.005 0.000 0.929 105 K CB -0.086 32.412 32.500 -0.004 0.000 0.713 105 K HN 0.117 nan 8.250 nan 0.000 0.439 106 E N 0.577 120.774 120.200 -0.005 0.000 2.110 106 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 106 E C 2.157 178.753 176.600 -0.006 0.000 0.988 106 E CA 1.023 57.420 56.400 -0.005 0.000 0.804 106 E CB 0.146 29.843 29.700 -0.004 0.000 0.745 106 E HN 0.143 nan 8.360 nan 0.000 0.458 107 R N 0.152 120.649 120.500 -0.006 0.000 2.062 107 R HA -0.124 4.216 4.340 -0.000 0.000 0.229 107 R C 2.296 178.590 176.300 -0.010 0.000 1.128 107 R CA 1.497 57.593 56.100 -0.006 0.000 0.960 107 R CB 0.028 30.325 30.300 -0.004 0.000 0.855 107 R HN 0.217 nan 8.270 nan 0.000 0.432 108 Q N 0.302 120.096 119.800 -0.010 0.000 2.124 108 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 108 Q C 2.097 178.085 176.000 -0.020 0.000 0.977 108 Q CA 1.279 57.074 55.803 -0.014 0.000 0.850 108 Q CB -0.157 28.574 28.738 -0.011 0.000 0.901 108 Q HN 0.220 nan 8.270 nan 0.000 0.429 109 L N 0.814 122.027 121.223 -0.018 0.000 2.046 109 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 109 L C 2.139 178.994 176.870 -0.025 0.000 1.077 109 L CA 2.150 56.977 54.840 -0.021 0.000 0.747 109 L CB -0.931 41.119 42.059 -0.015 0.000 0.896 109 L HN 0.122 nan 8.230 nan 0.000 0.432 110 A N -1.224 121.584 122.820 -0.019 0.000 1.933 110 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 110 A C 2.280 179.848 177.584 -0.027 0.000 1.175 110 A CA 1.843 53.868 52.037 -0.019 0.000 0.628 110 A CB -1.024 17.969 19.000 -0.012 0.000 0.814 110 A HN 0.321 nan 8.150 nan 0.000 0.444 111 V N -0.093 119.804 119.914 -0.029 0.000 2.295 111 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 111 V C 2.652 178.707 176.094 -0.065 0.000 1.049 111 V CA 2.342 64.621 62.300 -0.036 0.000 1.024 111 V CB -0.786 31.020 31.823 -0.028 0.000 0.648 111 V HN 0.551 nan 8.190 nan 0.000 0.447 112 R N -0.214 120.243 120.500 -0.072 0.000 2.081 112 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 112 R C 2.659 178.887 176.300 -0.119 0.000 1.131 112 R CA 1.649 57.682 56.100 -0.111 0.000 0.960 112 R CB -0.619 29.631 30.300 -0.084 0.000 0.856 112 R HN 0.437 nan 8.270 nan 0.000 0.436 113 S N 0.124 115.781 115.700 -0.072 0.000 2.383 113 S HA -0.082 4.388 4.470 -0.000 0.000 0.227 113 S C 1.965 176.534 174.600 -0.053 0.000 1.026 113 S CA 1.106 59.273 58.200 -0.055 0.000 0.981 113 S CB -0.091 63.091 63.200 -0.030 0.000 0.818 113 S HN 0.455 nan 8.310 nan 0.000 0.472 114 A N 0.960 123.750 122.820 -0.049 0.000 1.968 114 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 114 A C 2.005 179.563 177.584 -0.044 0.000 1.169 114 A CA 0.953 52.973 52.037 -0.029 0.000 0.638 114 A CB -0.605 18.385 19.000 -0.018 0.000 0.812 114 A HN 0.494 nan 8.150 nan 0.000 0.446 115 L N -0.129 121.023 121.223 -0.118 0.000 1.994 115 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 115 L C 2.890 179.605 176.870 -0.259 0.000 1.071 115 L CA 2.096 56.790 54.840 -0.243 0.000 0.745 115 L CB -1.189 40.584 42.059 -0.477 0.000 0.892 115 L HN 0.387 nan 8.230 nan 0.000 0.431 116 A N -0.881 121.804 122.820 -0.225 0.000 1.908 116 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 116 A C 2.407 180.024 177.584 0.056 0.000 1.181 116 A CA 1.889 53.896 52.037 -0.051 0.000 0.627 116 A CB -1.056 17.918 19.000 -0.044 0.000 0.818 116 A HN 0.485 nan 8.150 nan 0.000 0.445 117 A N -1.265 121.572 122.820 0.028 0.000 2.076 117 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 117 A C 2.170 179.801 177.584 0.079 0.000 1.160 117 A CA 2.175 54.242 52.037 0.050 0.000 0.653 117 A CB -1.149 17.873 19.000 0.035 0.000 0.801 117 A HN 0.428 nan 8.150 nan 0.000 0.455 118 T N -0.260 114.362 114.554 0.114 0.000 2.915 118 T HA 0.101 4.451 4.350 -0.000 0.000 0.269 118 T C 1.658 176.447 174.700 0.149 0.000 1.071 118 T CA 1.163 63.354 62.100 0.151 0.000 1.132 118 T CB -0.195 68.847 68.868 0.289 0.000 0.878 118 T HN 0.554 nan 8.240 nan 0.000 0.479 119 A N 0.884 123.819 122.820 0.192 0.000 2.370 119 A HA 0.177 4.497 4.320 -0.000 0.000 0.238 119 A C 0.565 178.185 177.584 0.060 0.000 1.289 119 A CA -0.150 51.952 52.037 0.107 0.000 0.885 119 A CB 0.084 19.177 19.000 0.155 0.000 0.961 119 A HN 0.256 nan 8.150 nan 0.000 0.499 120 D N 0.121 120.561 120.400 0.066 0.000 2.446 120 D HA 0.524 5.164 4.640 -0.000 0.000 0.251 120 D C 1.137 177.487 176.300 0.084 0.000 1.137 120 D CA 0.335 54.374 54.000 0.065 0.000 0.890 120 D CB 1.251 42.089 40.800 0.064 0.000 1.071 120 D HN 0.066 nan 8.370 nan 0.000 0.528 121 A N 4.009 126.889 122.820 0.100 0.000 1.927 121 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 121 A C 1.679 179.392 177.584 0.215 0.000 1.185 121 A CA 1.600 53.754 52.037 0.195 0.000 0.639 121 A CB -0.131 18.988 19.000 0.198 0.000 0.820 121 A HN 0.584 nan 8.150 nan 0.000 0.451 122 D N -0.230 120.246 120.400 0.126 0.000 2.097 122 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 122 D C 2.041 178.405 176.300 0.107 0.000 0.984 122 D CA 1.089 55.147 54.000 0.097 0.000 0.826 122 D CB -0.355 40.481 40.800 0.060 0.000 0.973 122 D HN 0.461 nan 8.370 nan 0.000 0.460 123 L N 0.810 122.093 121.223 0.099 0.000 1.989 123 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 123 L C 2.635 179.585 176.870 0.133 0.000 1.071 123 L CA 0.858 55.754 54.840 0.093 0.000 0.749 123 L CB -0.403 41.702 42.059 0.076 0.000 0.890 123 L HN -0.061 nan 8.230 nan 0.000 0.431 124 V N -0.062 119.950 119.914 0.164 0.000 2.453 124 V HA -0.325 3.795 4.120 -0.000 0.000 0.252 124 V C 2.600 178.922 176.094 0.381 0.000 1.068 124 V CA 1.813 64.249 62.300 0.227 0.000 1.070 124 V CB -0.972 30.903 31.823 0.086 0.000 0.664 124 V HN 0.524 nan 8.190 nan 0.000 0.461 125 A N -0.438 122.584 122.820 0.336 0.000 1.930 125 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 125 A C 1.994 179.650 177.584 0.120 0.000 1.176 125 A CA 1.436 53.609 52.037 0.227 0.000 0.632 125 A CB -0.377 18.658 19.000 0.058 0.000 0.819 125 A HN 0.525 nan 8.150 nan 0.000 0.445 126 D N -0.479 119.981 120.400 0.100 0.000 2.149 126 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 126 D C 1.981 178.309 176.300 0.047 0.000 0.972 126 D CA 0.898 54.931 54.000 0.056 0.000 0.835 126 D CB -0.322 40.507 40.800 0.047 0.000 0.966 126 D HN 0.457 nan 8.370 nan 0.000 0.476 127 R N -0.020 120.527 120.500 0.078 0.000 2.200 127 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 127 R C 1.247 177.515 176.300 -0.052 0.000 1.127 127 R CA 1.471 57.594 56.100 0.037 0.000 0.989 127 R CB 0.082 30.448 30.300 0.108 0.000 0.869 127 R HN 0.310 nan 8.270 nan 0.000 0.459 128 G N -1.427 107.362 108.800 -0.019 0.000 2.284 128 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.201 128 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.201 128 G C -0.455 174.413 174.900 -0.054 0.000 0.998 128 G CA -0.001 45.057 45.100 -0.070 0.000 0.651 128 G HN 0.500 nan 8.290 nan 0.000 0.489 129 H N 1.652 120.792 119.070 0.117 0.000 2.972 129 H HA 0.426 4.982 4.556 -0.000 0.000 0.343 129 H C 0.050 175.526 175.328 0.247 0.000 1.054 129 H CA 0.643 56.795 56.048 0.172 0.000 1.412 129 H CB 0.641 30.512 29.762 0.182 0.000 1.385 129 H HN 0.083 nan 8.280 nan 0.000 0.600 130 E N 3.537 123.934 120.200 0.328 0.000 2.156 130 E HA 0.294 4.644 4.350 -0.000 0.000 0.279 130 E C -0.822 175.977 176.600 0.330 0.000 0.965 130 E CA -0.421 56.093 56.400 0.190 0.000 0.789 130 E CB 0.939 30.690 29.700 0.085 0.000 1.098 130 E HN 0.514 nan 8.360 nan 0.000 0.397 131 F N -0.787 119.175 119.950 0.020 0.000 2.769 131 F HA 0.389 4.916 4.527 -0.000 0.000 0.313 131 F C -1.031 174.769 175.800 0.001 0.000 1.146 131 F CA -0.990 57.011 58.000 0.002 0.000 0.934 131 F CB 1.336 40.325 39.000 -0.018 0.000 1.283 131 F HN 0.006 nan 8.300 nan 0.000 0.443 132 D N 2.433 122.894 120.400 0.100 0.000 2.634 132 D HA 0.233 4.873 4.640 -0.000 0.000 0.318 132 D C -0.795 175.570 176.300 0.108 0.000 1.226 132 D CA -0.053 53.950 54.000 0.005 0.000 0.899 132 D CB 1.190 41.993 40.800 0.006 0.000 1.025 132 D HN 0.618 nan 8.370 nan 0.000 0.501 133 R N 0.445 121.093 120.500 0.246 0.000 2.808 133 R HA 0.260 4.600 4.340 -0.000 0.000 0.272 133 R C -0.447 175.986 176.300 0.222 0.000 0.995 133 R CA -0.481 55.750 56.100 0.218 0.000 0.917 133 R CB 2.036 32.461 30.300 0.207 0.000 1.217 133 R HN -0.171 nan 8.270 nan 0.000 0.471 134 D N 0.635 121.116 120.400 0.136 0.000 2.463 134 D HA 0.041 4.681 4.640 -0.000 0.000 0.237 134 D C -0.429 175.930 176.300 0.098 0.000 1.013 134 D CA 0.634 54.702 54.000 0.112 0.000 0.910 134 D CB 0.670 41.512 40.800 0.070 0.000 1.080 134 D HN 0.471 nan 8.370 nan 0.000 0.498 135 E N 0.648 120.891 120.200 0.072 0.000 2.319 135 E HA 0.503 4.853 4.350 -0.000 0.000 0.268 135 E C -0.686 175.907 176.600 -0.011 0.000 1.050 135 E CA -0.369 56.051 56.400 0.034 0.000 0.878 135 E CB 2.676 32.406 29.700 0.050 0.000 1.066 135 E HN -0.262 nan 8.360 nan 0.000 0.406 136 V N 2.836 122.722 119.914 -0.046 0.000 3.036 136 V HA 0.224 4.344 4.120 -0.000 0.000 0.280 136 V C -2.449 173.587 176.094 -0.097 0.000 1.497 136 V CA -1.448 60.792 62.300 -0.101 0.000 0.982 136 V CB 2.399 34.141 31.823 -0.135 0.000 1.171 136 V HN 0.629 nan 8.190 nan 0.000 0.444 137 P HA 0.222 nan 4.420 nan 0.000 0.273 137 P C -0.618 176.630 177.300 -0.087 0.000 1.250 137 P CA 0.003 63.067 63.100 -0.059 0.000 0.793 137 P CB 0.861 32.648 31.700 0.146 0.000 1.011 138 V N 1.412 121.270 119.914 -0.094 0.000 2.408 138 V HA 0.107 4.227 4.120 -0.000 0.000 0.267 138 V C 0.620 176.695 176.094 -0.031 0.000 1.047 138 V CA -0.318 61.909 62.300 -0.122 0.000 0.937 138 V CB 0.993 32.676 31.823 -0.233 0.000 0.999 138 V HN 0.222 nan 8.190 nan 0.000 0.472 139 V N 6.281 126.210 119.914 0.025 0.000 2.472 139 V HA 0.596 4.716 4.120 -0.000 0.000 0.290 139 V C 0.012 176.169 176.094 0.105 0.000 1.037 139 V CA -0.337 61.998 62.300 0.058 0.000 0.908 139 V CB 1.833 33.662 31.823 0.010 0.000 0.985 139 V HN 0.619 nan 8.190 nan 0.000 0.454 140 V N 2.552 122.505 119.914 0.064 0.000 3.040 140 V HA 0.507 4.627 4.120 -0.000 0.000 0.312 140 V C 0.092 176.245 176.094 0.099 0.000 1.115 140 V CA -0.798 61.548 62.300 0.078 0.000 0.998 140 V CB 2.645 34.447 31.823 -0.036 0.000 1.042 140 V HN 0.981 nan 8.190 nan 0.000 0.433 141 S N 0.389 116.160 115.700 0.119 0.000 2.560 141 S HA 0.061 4.531 4.470 -0.000 0.000 0.284 141 S C 0.559 175.249 174.600 0.149 0.000 1.327 141 S CA -0.291 57.975 58.200 0.111 0.000 1.055 141 S CB 0.482 63.740 63.200 0.097 0.000 0.868 141 S HN 0.719 nan 8.310 nan 0.000 0.506 142 D N 1.251 121.725 120.400 0.123 0.000 2.357 142 D HA -0.095 4.545 4.640 -0.000 0.000 0.216 142 D C 0.887 177.270 176.300 0.139 0.000 0.973 142 D CA 0.912 54.993 54.000 0.135 0.000 0.912 142 D CB -0.334 40.522 40.800 0.093 0.000 0.900 142 D HN 0.611 nan 8.370 nan 0.000 0.501 143 D N -0.415 120.062 120.400 0.128 0.000 2.309 143 D HA -0.146 4.494 4.640 -0.000 0.000 0.212 143 D C 1.646 178.015 176.300 0.114 0.000 0.968 143 D CA 0.144 54.203 54.000 0.098 0.000 0.882 143 D CB -0.331 40.520 40.800 0.085 0.000 0.918 143 D HN 0.248 nan 8.370 nan 0.000 0.503 144 F N 2.068 122.041 119.950 0.038 0.000 2.126 144 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 144 F C 1.894 177.703 175.800 0.016 0.000 1.096 144 F CA 1.318 59.340 58.000 0.036 0.000 1.255 144 F CB -0.050 38.988 39.000 0.063 0.000 0.997 144 F HN -0.099 nan 8.300 nan 0.000 0.479 145 E N -0.283 119.911 120.200 -0.011 0.000 2.463 145 E HA -0.189 4.161 4.350 -0.000 0.000 0.201 145 E C 0.986 177.494 176.600 -0.154 0.000 1.045 145 E CA 0.928 57.261 56.400 -0.111 0.000 0.872 145 E CB -0.232 29.478 29.700 0.018 0.000 0.797 145 E HN 0.573 nan 8.360 nan 0.000 0.538 146 D N -0.110 120.208 120.400 -0.136 0.000 2.389 146 D HA 0.070 4.710 4.640 -0.000 0.000 0.206 146 D C 0.763 176.975 176.300 -0.147 0.000 1.055 146 D CA 0.045 53.980 54.000 -0.108 0.000 0.856 146 D CB 0.517 41.285 40.800 -0.052 0.000 0.957 146 D HN 0.117 nan 8.370 nan 0.000 0.509 147 L N 0.736 121.816 121.223 -0.237 0.000 2.499 147 L HA -0.010 4.330 4.340 -0.000 0.000 0.281 147 L C 1.455 178.198 176.870 -0.211 0.000 1.234 147 L CA -0.069 54.633 54.840 -0.230 0.000 0.839 147 L CB 1.124 42.978 42.059 -0.342 0.000 1.104 147 L HN -0.182 nan 8.230 nan 0.000 0.500 148 V N -0.653 119.171 119.914 -0.150 0.000 3.251 148 V HA 0.099 4.219 4.120 -0.000 0.000 0.239 148 V C 0.363 176.392 176.094 -0.108 0.000 1.332 148 V CA 0.246 62.473 62.300 -0.123 0.000 1.224 148 V CB 0.537 32.309 31.823 -0.085 0.000 1.004 148 V HN 0.583 nan 8.190 nan 0.000 0.464 149 K N 1.088 121.433 120.400 -0.091 0.000 2.172 149 K HA 0.386 4.706 4.320 -0.000 0.000 0.276 149 K C 1.041 177.595 176.600 -0.077 0.000 1.013 149 K CA -0.053 56.191 56.287 -0.071 0.000 0.913 149 K CB 1.476 33.947 32.500 -0.048 0.000 1.055 149 K HN 0.112 nan 8.250 nan 0.000 0.461 150 T N 1.985 116.500 114.554 -0.066 0.000 2.684 150 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 150 T C 1.675 176.359 174.700 -0.026 0.000 1.036 150 T CA 1.272 63.337 62.100 -0.057 0.000 1.148 150 T CB 0.066 68.910 68.868 -0.039 0.000 0.863 150 T HN 0.454 nan 8.240 nan 0.000 0.436 151 Q N 0.932 120.720 119.800 -0.019 0.000 2.173 151 Q HA -0.204 4.136 4.340 -0.000 0.000 0.208 151 Q C 2.263 178.258 176.000 -0.007 0.000 0.989 151 Q CA 1.538 57.335 55.803 -0.010 0.000 0.872 151 Q CB -0.330 28.399 28.738 -0.015 0.000 0.909 151 Q HN 0.676 nan 8.270 nan 0.000 0.420 152 E N -0.189 120.003 120.200 -0.013 0.000 2.106 152 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 152 E C 2.090 178.711 176.600 0.035 0.000 0.984 152 E CA 1.016 57.416 56.400 0.000 0.000 0.806 152 E CB 0.119 29.810 29.700 -0.016 0.000 0.750 152 E HN 0.114 nan 8.360 nan 0.000 0.458 153 V N 0.789 120.724 119.914 0.035 0.000 2.626 153 V HA -0.197 3.923 4.120 -0.000 0.000 0.252 153 V C 2.219 178.394 176.094 0.135 0.000 1.067 153 V CA 0.986 63.359 62.300 0.121 0.000 1.081 153 V CB -0.263 31.595 31.823 0.060 0.000 0.686 153 V HN 0.124 nan 8.190 nan 0.000 0.468 154 V N -0.212 119.750 119.914 0.080 0.000 2.244 154 V HA -0.235 3.885 4.120 -0.000 0.000 0.244 154 V C 2.579 178.672 176.094 -0.003 0.000 1.042 154 V CA 2.366 64.704 62.300 0.064 0.000 1.006 154 V CB -0.746 31.074 31.823 -0.006 0.000 0.641 154 V HN 0.550 nan 8.190 nan 0.000 0.446 155 S N 0.195 115.887 115.700 -0.013 0.000 2.359 155 S HA -0.246 4.224 4.470 -0.000 0.000 0.223 155 S C 1.931 176.544 174.600 0.022 0.000 1.039 155 S CA 2.080 60.269 58.200 -0.018 0.000 1.042 155 S CB -0.586 62.611 63.200 -0.004 0.000 0.915 155 S HN 0.446 nan 8.310 nan 0.000 0.439 156 L N 1.829 123.091 121.223 0.064 0.000 2.043 156 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 156 L C 1.942 178.854 176.870 0.070 0.000 1.075 156 L CA 1.699 56.591 54.840 0.086 0.000 0.752 156 L CB -0.716 41.434 42.059 0.151 0.000 0.891 156 L HN 0.316 nan 8.230 nan 0.000 0.432 157 L N -0.901 120.386 121.223 0.106 0.000 2.093 157 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 157 L C 2.485 179.413 176.870 0.095 0.000 1.085 157 L CA 1.346 56.258 54.840 0.119 0.000 0.755 157 L CB -0.574 41.629 42.059 0.239 0.000 0.904 157 L HN 0.354 nan 8.230 nan 0.000 0.435 158 E N 0.204 120.436 120.200 0.054 0.000 2.150 158 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 158 E C 2.243 178.857 176.600 0.024 0.000 0.985 158 E CA 1.000 57.415 56.400 0.024 0.000 0.814 158 E CB -0.098 29.552 29.700 -0.084 0.000 0.752 158 E HN 0.491 nan 8.360 nan 0.000 0.466 159 A N 0.841 123.672 122.820 0.018 0.000 2.016 159 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 159 A C 1.942 179.524 177.584 -0.003 0.000 1.162 159 A CA 0.651 52.699 52.037 0.018 0.000 0.662 159 A CB -0.175 18.844 19.000 0.031 0.000 0.812 159 A HN 0.127 nan 8.150 nan 0.000 0.450 160 L N -0.260 120.942 121.223 -0.035 0.000 2.611 160 L HA 0.069 4.409 4.340 -0.000 0.000 0.229 160 L C -0.348 176.482 176.870 -0.066 0.000 1.137 160 L CA -0.024 54.740 54.840 -0.126 0.000 0.901 160 L CB -0.265 41.668 42.059 -0.211 0.000 1.098 160 L HN 0.306 nan 8.230 nan 0.000 0.456 161 D N -0.483 119.921 120.400 0.007 0.000 2.772 161 D HA -0.161 4.479 4.640 -0.000 0.000 0.233 161 D C 0.788 177.141 176.300 0.089 0.000 1.143 161 D CA 0.617 54.648 54.000 0.052 0.000 0.700 161 D CB -1.231 39.597 40.800 0.047 0.000 1.076 161 D HN 0.177 nan 8.370 nan 0.000 0.430 162 V N -0.852 119.111 119.914 0.082 0.000 3.502 162 V HA -0.025 4.095 4.120 -0.000 0.000 0.288 162 V C 1.747 177.907 176.094 0.109 0.000 1.461 162 V CA 0.293 62.642 62.300 0.081 0.000 1.029 162 V CB 0.417 32.217 31.823 -0.038 0.000 0.843 162 V HN 0.286 nan 8.190 nan 0.000 0.438 163 H N 1.985 121.086 119.070 0.052 0.000 2.457 163 H HA -0.106 4.450 4.556 -0.000 0.000 0.297 163 H C 2.126 177.495 175.328 0.069 0.000 1.092 163 H CA 1.673 57.759 56.048 0.063 0.000 1.309 163 H CB 0.141 29.936 29.762 0.054 0.000 1.382 163 H HN 0.396 nan 8.280 nan 0.000 0.535 164 A N 0.054 122.917 122.820 0.070 0.000 2.032 164 A HA -0.233 4.087 4.320 -0.000 0.000 0.221 164 A C 2.149 179.729 177.584 -0.007 0.000 1.165 164 A CA 1.984 54.039 52.037 0.029 0.000 0.645 164 A CB -0.563 18.480 19.000 0.071 0.000 0.807 164 A HN 0.599 nan 8.150 nan 0.000 0.453 165 D N -0.268 120.145 120.400 0.023 0.000 2.117 165 D HA -0.075 4.565 4.640 -0.000 0.000 0.198 165 D C 1.710 177.997 176.300 -0.022 0.000 0.982 165 D CA 1.098 55.131 54.000 0.055 0.000 0.828 165 D CB -0.189 40.677 40.800 0.110 0.000 0.967 165 D HN 0.495 nan 8.370 nan 0.000 0.464 166 I N 0.418 120.908 120.570 -0.133 0.000 2.394 166 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 166 I C 1.579 177.593 176.117 -0.172 0.000 1.136 166 I CA 0.817 62.017 61.300 -0.165 0.000 1.425 166 I CB -0.186 37.649 38.000 -0.276 0.000 1.079 166 I HN -0.015 nan 8.210 nan 0.000 0.425 167 D N 0.620 120.887 120.400 -0.221 0.000 2.144 167 D HA -0.197 4.443 4.640 -0.000 0.000 0.199 167 D C 2.190 178.466 176.300 -0.040 0.000 0.984 167 D CA 1.004 54.944 54.000 -0.100 0.000 0.834 167 D CB -0.212 40.559 40.800 -0.048 0.000 0.955 167 D HN 0.256 nan 8.370 nan 0.000 0.465 168 R N 0.540 121.022 120.500 -0.030 0.000 2.066 168 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 168 R C 1.874 178.169 176.300 -0.008 0.000 1.131 168 R CA 1.433 57.527 56.100 -0.009 0.000 0.955 168 R CB -0.142 30.160 30.300 0.003 0.000 0.851 168 R HN 0.070 nan 8.270 nan 0.000 0.432 169 A N 0.318 123.134 122.820 -0.007 0.000 2.239 169 A HA -0.071 4.249 4.320 -0.000 0.000 0.209 169 A C 0.766 178.349 177.584 -0.002 0.000 1.171 169 A CA 0.756 52.793 52.037 0.001 0.000 0.768 169 A CB -0.118 18.892 19.000 0.016 0.000 0.790 169 A HN 0.326 nan 8.150 nan 0.000 0.478 170 D N 1.113 121.508 120.400 -0.009 0.000 3.008 170 D HA 0.186 4.826 4.640 -0.000 0.000 0.242 170 D C -0.540 175.761 176.300 0.001 0.000 1.222 170 D CA 0.252 54.249 54.000 -0.005 0.000 0.883 170 D CB -0.525 40.273 40.800 -0.004 0.000 1.110 170 D HN 0.523 nan 8.370 nan 0.000 0.455 171 E N -0.161 120.042 120.200 0.005 0.000 2.367 171 E HA 0.144 4.494 4.350 -0.000 0.000 0.292 171 E C -0.638 175.978 176.600 0.027 0.000 0.900 171 E CA -0.615 55.794 56.400 0.015 0.000 0.807 171 E CB 1.280 30.989 29.700 0.016 0.000 1.337 171 E HN 0.157 nan 8.360 nan 0.000 0.394 172 T N 0.167 114.746 114.554 0.041 0.000 2.909 172 T HA 0.410 4.760 4.350 -0.000 0.000 0.286 172 T C -0.063 174.716 174.700 0.133 0.000 1.002 172 T CA -0.823 61.330 62.100 0.089 0.000 1.074 172 T CB 1.729 70.646 68.868 0.081 0.000 0.984 172 T HN 0.291 nan 8.240 nan 0.000 0.495 173 K N 2.715 123.200 120.400 0.143 0.000 2.274 173 K HA 0.452 4.772 4.320 -0.000 0.000 0.262 173 K C -0.876 175.772 176.600 0.081 0.000 0.961 173 K CA -0.875 55.467 56.287 0.092 0.000 0.833 173 K CB 0.972 33.500 32.500 0.047 0.000 1.102 173 K HN 0.703 nan 8.250 nan 0.000 0.436 174 I N 5.583 126.156 120.570 0.005 0.000 2.281 174 I HA 0.101 4.271 4.170 -0.000 0.000 0.293 174 I C 0.088 176.140 176.117 -0.109 0.000 1.085 174 I CA -0.517 60.691 61.300 -0.154 0.000 1.257 174 I CB 0.784 38.675 38.000 -0.182 0.000 1.430 174 I HN 0.530 nan 8.210 nan 0.000 0.489 175 K N 4.389 124.724 120.400 -0.108 0.000 2.518 175 K HA 0.217 4.537 4.320 -0.000 0.000 0.276 175 K C 0.282 176.841 176.600 -0.068 0.000 0.974 175 K CA -0.199 56.046 56.287 -0.069 0.000 0.986 175 K CB 0.463 32.927 32.500 -0.059 0.000 0.901 175 K HN 0.657 nan 8.250 nan 0.000 0.497 176 A N 1.666 124.459 122.820 -0.045 0.000 2.327 176 A HA 0.655 4.975 4.320 -0.000 0.000 0.283 176 A C 0.446 178.007 177.584 -0.038 0.000 1.127 176 A CA 0.395 52.408 52.037 -0.040 0.000 0.810 176 A CB 0.365 19.348 19.000 -0.027 0.000 1.066 176 A HN 0.820 nan 8.150 nan 0.000 0.492 177 G N 0.619 109.396 108.800 -0.038 0.000 2.541 177 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.686 177 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.686 177 G C 0.049 174.924 174.900 -0.041 0.000 1.286 177 G CA -0.061 45.019 45.100 -0.035 0.000 0.894 177 G HN 0.757 nan 8.290 nan 0.000 0.575 178 Q N 0.005 119.783 119.800 -0.035 0.000 2.515 178 Q HA 0.092 4.432 4.340 -0.000 0.000 0.212 178 Q C 2.504 178.479 176.000 -0.041 0.000 0.970 178 Q CA 0.889 56.670 55.803 -0.037 0.000 0.941 178 Q CB -0.075 28.645 28.738 -0.030 0.000 0.998 178 Q HN 0.941 nan 8.270 nan 0.000 0.518 179 G N 0.653 109.427 108.800 -0.043 0.000 2.450 179 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.220 179 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.220 179 G C 1.389 176.261 174.900 -0.046 0.000 1.130 179 G CA 1.063 46.137 45.100 -0.043 0.000 0.760 179 G HN 0.394 nan 8.290 nan 0.000 0.557 180 S N 0.917 116.581 115.700 -0.060 0.000 2.392 180 S HA -0.086 4.384 4.470 -0.000 0.000 0.232 180 S C 2.550 177.121 174.600 -0.049 0.000 1.041 180 S CA 1.842 59.998 58.200 -0.073 0.000 1.026 180 S CB -0.416 62.729 63.200 -0.090 0.000 0.845 180 S HN 0.621 nan 8.310 nan 0.000 0.465 181 A N 0.491 123.288 122.820 -0.039 0.000 2.167 181 A HA 0.200 4.520 4.320 -0.000 0.000 0.214 181 A C 1.943 179.513 177.584 -0.023 0.000 1.151 181 A CA 0.419 52.440 52.037 -0.028 0.000 0.735 181 A CB -0.201 18.784 19.000 -0.026 0.000 0.802 181 A HN 0.615 nan 8.150 nan 0.000 0.467 182 R N -1.394 119.090 120.500 -0.026 0.000 2.546 182 R HA 0.303 4.643 4.340 -0.000 0.000 0.320 182 R C 0.951 177.244 176.300 -0.013 0.000 1.021 182 R CA 0.438 56.525 56.100 -0.022 0.000 1.088 182 R CB 0.267 30.548 30.300 -0.033 0.000 1.278 182 R HN 0.540 nan 8.270 nan 0.000 0.557 183 G N 1.825 110.621 108.800 -0.008 0.000 2.157 183 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.248 183 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.248 183 G C 0.374 175.284 174.900 0.017 0.000 0.979 183 G CA -0.275 44.831 45.100 0.010 0.000 0.650 183 G HN 0.333 nan 8.290 nan 0.000 0.529 184 R N 0.102 120.600 120.500 -0.004 0.000 3.311 184 R HA 0.332 4.672 4.340 -0.000 0.000 0.332 184 R C 1.679 177.960 176.300 -0.031 0.000 1.317 184 R CA 0.074 56.174 56.100 0.001 0.000 1.192 184 R CB 0.369 30.663 30.300 -0.011 0.000 1.454 184 R HN 0.348 nan 8.270 nan 0.000 0.605 185 K N 0.367 120.731 120.400 -0.060 0.000 2.057 185 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 185 K C -0.163 176.240 176.600 -0.329 0.000 1.050 185 K CA 1.356 57.497 56.287 -0.244 0.000 0.935 185 K CB 0.200 32.469 32.500 -0.384 0.000 0.715 185 K HN 0.112 nan 8.250 nan 0.000 0.439 186 Y N -0.250 120.047 120.300 -0.004 0.000 2.488 186 Y HA 0.363 4.913 4.550 -0.000 0.000 0.325 186 Y C -0.109 175.789 175.900 -0.003 0.000 1.204 186 Y CA -0.942 57.156 58.100 -0.003 0.000 1.229 186 Y CB 1.413 39.872 38.460 -0.001 0.000 1.274 186 Y HN 0.036 nan 8.280 nan 0.000 0.493 187 R N 0.781 121.397 120.500 0.192 0.000 2.634 187 R HA 0.653 4.993 4.340 -0.000 0.000 0.263 187 R C -2.007 174.343 176.300 0.084 0.000 1.060 187 R CA -1.007 55.152 56.100 0.099 0.000 0.898 187 R CB 1.531 31.863 30.300 0.054 0.000 1.253 187 R HN 0.835 nan 8.270 nan 0.000 0.461 188 R N 1.531 122.062 120.500 0.052 0.000 2.707 188 R HA 0.649 4.989 4.340 -0.000 0.000 0.272 188 R C -2.693 173.618 176.300 0.019 0.000 1.011 188 R CA -2.032 54.089 56.100 0.035 0.000 0.893 188 R CB 1.526 31.843 30.300 0.028 0.000 1.233 188 R HN 0.513 nan 8.270 nan 0.000 0.464 189 P HA 0.054 nan 4.420 nan 0.000 0.267 189 P C -0.983 176.320 177.300 0.005 0.000 1.201 189 P CA -0.042 63.053 63.100 -0.008 0.000 0.775 189 P CB 0.597 32.285 31.700 -0.019 0.000 0.854 190 A N 1.690 124.510 122.820 -0.000 0.000 2.290 190 A HA 0.521 4.841 4.320 -0.000 0.000 0.310 190 A C 0.881 178.517 177.584 0.088 0.000 1.202 190 A CA 0.023 52.084 52.037 0.040 0.000 0.837 190 A CB 0.178 19.204 19.000 0.045 0.000 1.139 190 A HN 0.579 nan 8.150 nan 0.000 0.509 191 S N 3.249 119.017 115.700 0.113 0.000 4.041 191 S HA 0.551 5.021 4.470 -0.000 0.000 0.194 191 S C 0.391 175.043 174.600 0.088 0.000 0.942 191 S CA -0.349 57.946 58.200 0.159 0.000 1.642 191 S CB -0.620 62.634 63.200 0.089 0.000 0.665 191 S HN 0.564 nan 8.310 nan 0.000 0.698 192 I N 2.173 122.717 120.570 -0.043 0.000 2.519 192 I HA 0.342 4.512 4.170 -0.000 0.000 0.287 192 I C -0.631 175.309 176.117 -0.295 0.000 1.047 192 I CA -0.540 60.580 61.300 -0.301 0.000 1.381 192 I CB 1.056 38.744 38.000 -0.519 0.000 1.417 192 I HN 0.398 nan 8.210 nan 0.000 0.540 193 L N 7.284 128.260 121.223 -0.412 0.000 2.296 193 L HA 0.496 4.836 4.340 -0.000 0.000 0.286 193 L C -1.286 175.305 176.870 -0.466 0.000 1.023 193 L CA 0.209 54.886 54.840 -0.271 0.000 0.812 193 L CB 0.647 42.572 42.059 -0.223 0.000 1.223 193 L HN 0.230 nan 8.230 nan 0.000 0.421 194 F N 5.274 125.148 119.950 -0.127 0.000 2.361 194 F HA 0.468 4.995 4.527 -0.000 0.000 0.364 194 F C -0.032 175.684 175.800 -0.139 0.000 1.120 194 F CA -0.698 57.226 58.000 -0.127 0.000 1.102 194 F CB 1.423 40.444 39.000 0.034 0.000 1.183 194 F HN 0.132 nan 8.300 nan 0.000 0.476 195 V N 3.407 123.220 119.914 -0.168 0.000 2.350 195 V HA 0.411 4.531 4.120 -0.000 0.000 0.276 195 V C 0.334 176.436 176.094 0.013 0.000 1.028 195 V CA -0.585 61.617 62.300 -0.164 0.000 0.860 195 V CB 0.774 32.305 31.823 -0.486 0.000 0.990 195 V HN 0.893 nan 8.190 nan 0.000 0.453 196 T N 1.218 115.833 114.554 0.101 0.000 2.855 196 T HA 0.463 4.813 4.350 -0.000 0.000 0.275 196 T C 0.898 175.667 174.700 0.115 0.000 1.022 196 T CA 0.205 62.398 62.100 0.155 0.000 0.977 196 T CB 1.792 70.770 68.868 0.183 0.000 1.559 196 T HN 0.450 nan 8.240 nan 0.000 0.600 197 S N -1.398 114.366 115.700 0.108 0.000 2.830 197 S HA 0.133 4.603 4.470 -0.000 0.000 0.249 197 S C 1.092 175.730 174.600 0.062 0.000 1.084 197 S CA 0.130 58.382 58.200 0.087 0.000 0.852 197 S CB -0.238 63.017 63.200 0.091 0.000 0.802 197 S HN 0.642 nan 8.310 nan 0.000 0.481 198 D N 1.323 121.756 120.400 0.055 0.000 2.201 198 D HA 0.221 4.861 4.640 -0.000 0.000 0.209 198 D C 0.123 176.439 176.300 0.027 0.000 0.961 198 D CA 0.906 54.928 54.000 0.036 0.000 0.861 198 D CB 0.299 41.115 40.800 0.027 0.000 0.997 198 D HN 0.579 nan 8.370 nan 0.000 0.486 199 E N -0.378 119.837 120.200 0.026 0.000 2.390 199 E HA 0.332 4.682 4.350 -0.000 0.000 0.280 199 E C -2.784 173.829 176.600 0.021 0.000 0.992 199 E CA -1.817 54.593 56.400 0.015 0.000 0.790 199 E CB 2.475 32.174 29.700 -0.002 0.000 1.248 199 E HN -0.209 nan 8.360 nan 0.000 0.447 200 P HA -0.069 nan 4.420 nan 0.000 0.267 200 P C -0.393 176.907 177.300 -0.001 0.000 1.200 200 P CA -0.020 63.097 63.100 0.027 0.000 0.772 200 P CB 0.510 32.221 31.700 0.018 0.000 0.855 201 S N 1.783 117.487 115.700 0.008 0.000 2.465 201 S HA 0.021 4.491 4.470 -0.000 0.000 0.307 201 S C 1.132 175.653 174.600 -0.132 0.000 1.187 201 S CA -0.027 58.113 58.200 -0.099 0.000 1.141 201 S CB -0.881 62.248 63.200 -0.119 0.000 1.108 201 S HN 0.377 nan 8.310 nan 0.000 0.525 202 T N 5.134 119.609 114.554 -0.131 0.000 2.833 202 T HA -0.071 4.279 4.350 -0.000 0.000 0.269 202 T C 2.086 176.700 174.700 -0.143 0.000 1.054 202 T CA 1.367 63.400 62.100 -0.111 0.000 1.135 202 T CB -0.354 68.458 68.868 -0.094 0.000 0.869 202 T HN 0.785 nan 8.240 nan 0.000 0.466 203 A N 0.899 123.595 122.820 -0.207 0.000 2.014 203 A HA 0.373 4.693 4.320 -0.000 0.000 0.218 203 A C 2.412 179.859 177.584 -0.228 0.000 1.163 203 A CA 1.448 53.355 52.037 -0.217 0.000 0.652 203 A CB -0.556 18.274 19.000 -0.282 0.000 0.808 203 A HN 0.508 nan 8.150 nan 0.000 0.449 204 A N 0.187 122.824 122.820 -0.304 0.000 2.140 204 A HA 0.124 4.444 4.320 -0.000 0.000 0.209 204 A C 2.054 179.479 177.584 -0.265 0.000 1.181 204 A CA 0.727 52.509 52.037 -0.426 0.000 0.824 204 A CB -0.330 18.078 19.000 -0.988 0.000 0.879 204 A HN 0.621 nan 8.150 nan 0.000 0.480 205 R N 0.420 120.826 120.500 -0.157 0.000 2.113 205 R HA -0.221 4.119 4.340 -0.000 0.000 0.244 205 R C 1.409 177.691 176.300 -0.029 0.000 1.142 205 R CA 2.184 58.250 56.100 -0.057 0.000 0.953 205 R CB -0.785 29.490 30.300 -0.041 0.000 0.860 205 R HN 0.364 nan 8.270 nan 0.000 0.438 206 N N 0.283 118.957 118.700 -0.043 0.000 2.571 206 N HA 0.061 4.801 4.740 -0.000 0.000 0.189 206 N C -0.183 175.325 175.510 -0.004 0.000 1.154 206 N CA 0.090 53.127 53.050 -0.022 0.000 0.907 206 N CB 0.025 38.495 38.487 -0.028 0.000 0.977 206 N HN 0.203 nan 8.380 nan 0.000 0.449 207 L N 1.015 122.240 121.223 0.003 0.000 2.453 207 L HA 0.149 4.489 4.340 -0.000 0.000 0.272 207 L C 0.561 177.463 176.870 0.054 0.000 1.182 207 L CA -0.776 54.090 54.840 0.043 0.000 0.858 207 L CB 0.401 42.510 42.059 0.082 0.000 1.120 207 L HN 0.109 nan 8.230 nan 0.000 0.474 208 A N 3.147 125.991 122.820 0.040 0.000 2.573 208 A HA 0.304 4.624 4.320 -0.000 0.000 0.250 208 A C 1.361 178.970 177.584 0.041 0.000 1.049 208 A CA 0.647 52.699 52.037 0.026 0.000 0.767 208 A CB -0.573 18.432 19.000 0.008 0.000 0.965 208 A HN 1.186 nan 8.150 nan 0.000 0.514 209 G N 1.189 110.013 108.800 0.040 0.000 2.189 209 G HA2 0.073 4.033 3.960 -0.000 0.000 0.267 209 G HA3 0.073 4.033 3.960 -0.000 0.000 0.267 209 G C 0.635 175.583 174.900 0.081 0.000 0.975 209 G CA 0.774 45.904 45.100 0.051 0.000 0.644 209 G HN 2.242 nan 8.290 nan 0.000 0.537 210 A N -0.360 122.527 122.820 0.111 0.000 2.351 210 A HA 0.612 4.932 4.320 -0.000 0.000 0.257 210 A C -0.013 177.659 177.584 0.147 0.000 1.087 210 A CA 0.124 52.273 52.037 0.186 0.000 0.798 210 A CB 0.592 19.780 19.000 0.314 0.000 1.033 210 A HN 0.243 nan 8.150 nan 0.000 0.488 211 D N 0.179 120.680 120.400 0.169 0.000 2.738 211 D HA 0.473 5.113 4.640 -0.000 0.000 0.237 211 D C -0.849 175.551 176.300 0.167 0.000 1.123 211 D CA -0.024 54.044 54.000 0.115 0.000 0.856 211 D CB 2.126 42.961 40.800 0.058 0.000 1.552 211 D HN 0.500 nan 8.370 nan 0.000 0.480 212 V N -1.068 118.917 119.914 0.120 0.000 2.581 212 V HA 1.012 5.132 4.120 -0.000 0.000 0.303 212 V C -0.422 175.712 176.094 0.066 0.000 1.041 212 V CA -0.527 61.852 62.300 0.131 0.000 0.907 212 V CB 1.306 33.180 31.823 0.085 0.000 0.994 212 V HN 0.698 nan 8.190 nan 0.000 0.442 213 A N 2.602 125.454 122.820 0.054 0.000 2.593 213 A HA 0.904 5.224 4.320 -0.000 0.000 0.290 213 A C -0.379 177.218 177.584 0.022 0.000 1.126 213 A CA -0.623 51.425 52.037 0.018 0.000 0.695 213 A CB 1.886 20.875 19.000 -0.017 0.000 1.290 213 A HN 0.935 nan 8.150 nan 0.000 0.414 214 T N 0.312 114.878 114.554 0.020 0.000 2.856 214 T HA 0.541 4.891 4.350 -0.000 0.000 0.283 214 T C 1.367 176.089 174.700 0.037 0.000 1.008 214 T CA 0.373 62.494 62.100 0.035 0.000 0.997 214 T CB 1.538 70.427 68.868 0.036 0.000 0.992 214 T HN 1.367 nan 8.240 nan 0.000 0.454 215 A N 2.330 125.188 122.820 0.064 0.000 1.917 215 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 215 A C 2.418 180.044 177.584 0.070 0.000 1.182 215 A CA 2.571 54.664 52.037 0.093 0.000 0.633 215 A CB -1.034 18.047 19.000 0.135 0.000 0.819 215 A HN 0.918 nan 8.150 nan 0.000 0.448 216 S N 0.290 116.022 115.700 0.054 0.000 2.423 216 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 216 S C 1.280 175.898 174.600 0.030 0.000 1.014 216 S CA 1.356 59.581 58.200 0.041 0.000 0.965 216 S CB -0.329 62.892 63.200 0.034 0.000 0.785 216 S HN 0.858 nan 8.310 nan 0.000 0.495 217 E N 0.281 120.497 120.200 0.027 0.000 2.714 217 E HA 0.376 4.726 4.350 -0.000 0.000 0.219 217 E C -0.008 176.601 176.600 0.014 0.000 0.979 217 E CA -0.442 55.969 56.400 0.018 0.000 1.092 217 E CB 0.328 30.038 29.700 0.016 0.000 1.049 217 E HN 0.253 nan 8.360 nan 0.000 0.487 218 V N 2.838 122.761 119.914 0.015 0.000 2.599 218 V HA 0.074 4.194 4.120 -0.000 0.000 0.300 218 V C -0.481 175.614 176.094 0.002 0.000 1.034 218 V CA 0.171 62.471 62.300 0.001 0.000 1.115 218 V CB 0.079 31.896 31.823 -0.011 0.000 0.934 218 V HN 0.558 nan 8.190 nan 0.000 0.485 219 N N 3.461 122.159 118.700 -0.003 0.000 2.815 219 N HA 0.434 5.174 4.740 -0.000 0.000 0.315 219 N C 0.614 176.120 175.510 -0.006 0.000 1.320 219 N CA -0.074 52.974 53.050 -0.003 0.000 0.846 219 N CB 0.721 39.208 38.487 0.000 0.000 1.344 219 N HN 0.403 nan 8.380 nan 0.000 0.593 220 T N -0.478 114.073 114.554 -0.005 0.000 2.788 220 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 220 T C 1.147 175.847 174.700 -0.001 0.000 1.044 220 T CA 1.367 63.464 62.100 -0.005 0.000 1.139 220 T CB -0.326 68.540 68.868 -0.004 0.000 0.867 220 T HN 0.487 nan 8.240 nan 0.000 0.454 221 E N 1.195 121.396 120.200 0.001 0.000 2.031 221 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 221 E C 2.107 178.710 176.600 0.004 0.000 0.994 221 E CA 1.593 57.995 56.400 0.005 0.000 0.800 221 E CB -0.187 29.517 29.700 0.006 0.000 0.752 221 E HN 0.702 nan 8.360 nan 0.000 0.447 222 D N 0.423 120.822 120.400 -0.002 0.000 2.219 222 D HA -0.158 4.482 4.640 -0.000 0.000 0.205 222 D C 1.740 178.029 176.300 -0.019 0.000 0.970 222 D CA 0.523 54.518 54.000 -0.009 0.000 0.851 222 D CB -0.228 40.562 40.800 -0.017 0.000 0.943 222 D HN 0.072 nan 8.370 nan 0.000 0.488 223 L N -0.017 121.196 121.223 -0.016 0.000 2.179 223 L HA 0.306 4.646 4.340 -0.000 0.000 0.208 223 L C 0.987 177.861 176.870 0.006 0.000 1.096 223 L CA 0.681 55.513 54.840 -0.013 0.000 0.779 223 L CB -0.556 41.499 42.059 -0.006 0.000 0.922 223 L HN 0.195 nan 8.230 nan 0.000 0.443 224 A N 0.110 122.937 122.820 0.012 0.000 3.266 224 A HA 0.493 4.813 4.320 -0.000 0.000 0.310 224 A C -2.510 175.088 177.584 0.022 0.000 1.066 224 A CA -0.956 51.095 52.037 0.024 0.000 0.839 224 A CB -0.178 18.832 19.000 0.018 0.000 1.192 224 A HN -0.061 nan 8.150 nan 0.000 0.496 225 P HA 0.107 nan 4.420 nan 0.000 0.262 225 P C 1.074 178.384 177.300 0.016 0.000 1.182 225 P CA 2.113 65.227 63.100 0.022 0.000 0.761 225 P CB 0.628 32.346 31.700 0.030 0.000 0.795 226 G N 2.957 111.764 108.800 0.011 0.000 2.168 226 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.257 226 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.257 226 G C 0.888 175.793 174.900 0.008 0.000 0.997 226 G CA 0.512 45.616 45.100 0.008 0.000 0.708 226 G HN 1.043 nan 8.290 nan 0.000 0.520 227 G N -1.801 107.005 108.800 0.010 0.000 2.184 227 G HA2 0.156 4.116 3.960 -0.000 0.000 0.264 227 G HA3 0.156 4.116 3.960 -0.000 0.000 0.264 227 G C 0.670 175.577 174.900 0.012 0.000 0.975 227 G CA 1.278 46.384 45.100 0.009 0.000 0.642 227 G HN 2.340 nan 8.290 nan 0.000 0.536 228 A N 0.867 123.696 122.820 0.015 0.000 2.269 228 A HA 0.753 5.073 4.320 -0.000 0.000 0.302 228 A C -1.729 175.875 177.584 0.033 0.000 1.266 228 A CA -1.251 50.798 52.037 0.020 0.000 0.894 228 A CB 0.905 19.914 19.000 0.015 0.000 1.147 228 A HN 0.165 nan 8.150 nan 0.000 0.537 229 P HA 0.397 nan 4.420 nan 0.000 0.272 229 P C 0.687 178.024 177.300 0.061 0.000 1.230 229 P CA 1.115 64.238 63.100 0.039 0.000 0.788 229 P CB 0.755 32.472 31.700 0.029 0.000 0.949 230 G N 0.433 109.271 108.800 0.063 0.000 2.467 230 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.242 230 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.242 230 G C -0.143 174.820 174.900 0.105 0.000 1.127 230 G CA -0.616 44.532 45.100 0.080 0.000 0.924 230 G HN 0.683 nan 8.290 nan 0.000 0.499 231 R N 0.016 120.547 120.500 0.052 0.000 2.308 231 R HA 0.521 4.861 4.340 -0.000 0.000 0.305 231 R C 0.625 176.705 176.300 -0.367 0.000 1.053 231 R CA -0.990 55.095 56.100 -0.025 0.000 0.957 231 R CB 0.418 30.724 30.300 0.010 0.000 1.022 231 R HN 0.406 nan 8.270 nan 0.000 0.461 232 L N 4.701 125.352 121.223 -0.954 0.000 2.638 232 L HA 0.096 4.436 4.340 -0.000 0.000 0.273 232 L C -0.911 175.620 176.870 -0.565 0.000 1.147 232 L CA 1.247 55.611 54.840 -0.793 0.000 0.941 232 L CB 0.347 41.812 42.059 -0.989 0.000 1.251 232 L HN 0.648 nan 8.230 nan 0.000 0.479 233 T N 3.885 118.205 114.554 -0.390 0.000 2.950 233 T HA 0.633 4.983 4.350 -0.000 0.000 0.288 233 T C -0.845 173.647 174.700 -0.347 0.000 1.035 233 T CA -0.443 61.434 62.100 -0.372 0.000 1.028 233 T CB 2.054 70.789 68.868 -0.222 0.000 1.109 233 T HN 0.477 nan 8.240 nan 0.000 0.514 234 V N 2.550 122.188 119.914 -0.460 0.000 2.488 234 V HA 0.657 4.777 4.120 -0.000 0.000 0.293 234 V C -1.579 174.358 176.094 -0.262 0.000 1.027 234 V CA -0.740 61.363 62.300 -0.329 0.000 0.862 234 V CB -0.008 31.513 31.823 -0.502 0.000 1.008 234 V HN 0.717 nan 8.190 nan 0.000 0.428 235 F N 3.167 123.030 119.950 -0.145 0.000 2.364 235 F HA 0.703 5.230 4.527 0.000 0.000 0.316 235 F C 1.067 176.835 175.800 -0.053 0.000 1.133 235 F CA -0.256 57.710 58.000 -0.057 0.000 1.051 235 F CB 1.482 40.471 39.000 -0.018 0.000 1.342 235 F HN 0.455 nan 8.300 nan 0.000 0.507 236 T N -0.028 114.667 114.554 0.235 0.000 2.856 236 T HA 0.204 4.554 4.350 -0.000 0.000 0.283 236 T C 0.764 175.556 174.700 0.154 0.000 1.008 236 T CA -0.431 61.767 62.100 0.164 0.000 0.997 236 T CB 1.446 70.426 68.868 0.186 0.000 0.992 236 T HN 0.653 nan 8.240 nan 0.000 0.454 237 E N 2.758 123.023 120.200 0.109 0.000 2.119 237 E HA -0.214 4.136 4.350 -0.000 0.000 0.221 237 E C 1.943 178.589 176.600 0.078 0.000 1.062 237 E CA 2.790 59.234 56.400 0.072 0.000 0.894 237 E CB -0.615 29.122 29.700 0.062 0.000 0.785 237 E HN 0.541 nan 8.360 nan 0.000 0.472 238 S N -0.114 115.640 115.700 0.090 0.000 2.368 238 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 238 S C 1.960 176.629 174.600 0.116 0.000 1.030 238 S CA 1.061 59.313 58.200 0.087 0.000 0.999 238 S CB -0.663 62.585 63.200 0.080 0.000 0.844 238 S HN 0.575 nan 8.310 nan 0.000 0.459 239 A N 1.888 124.803 122.820 0.159 0.000 1.859 239 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 239 A C 2.104 179.855 177.584 0.280 0.000 1.198 239 A CA 1.498 53.669 52.037 0.223 0.000 0.629 239 A CB -1.067 18.091 19.000 0.264 0.000 0.830 239 A HN 0.455 nan 8.150 nan 0.000 0.446 240 L N -0.915 120.464 121.223 0.260 0.000 2.051 240 L HA -0.300 4.040 4.340 -0.000 0.000 0.214 240 L C 2.909 179.821 176.870 0.070 0.000 1.076 240 L CA 1.747 56.635 54.840 0.079 0.000 0.758 240 L CB -0.431 41.578 42.059 -0.083 0.000 0.890 240 L HN 0.486 nan 8.230 nan 0.000 0.433 241 A N -1.035 121.827 122.820 0.069 0.000 1.930 241 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 241 A C 2.069 179.698 177.584 0.075 0.000 1.175 241 A CA 1.472 53.542 52.037 0.056 0.000 0.627 241 A CB -0.369 18.657 19.000 0.043 0.000 0.815 241 A HN 0.520 nan 8.150 nan 0.000 0.443 242 E N -0.475 119.784 120.200 0.097 0.000 2.047 242 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 242 E C 1.968 178.626 176.600 0.097 0.000 0.987 242 E CA 1.093 57.547 56.400 0.090 0.000 0.799 242 E CB -0.237 29.520 29.700 0.096 0.000 0.752 242 E HN 0.310 nan 8.360 nan 0.000 0.449 243 V N 1.576 121.578 119.914 0.146 0.000 2.370 243 V HA -0.357 3.763 4.120 -0.000 0.000 0.252 243 V C 2.334 178.475 176.094 0.078 0.000 1.068 243 V CA 1.924 64.312 62.300 0.146 0.000 1.061 243 V CB -0.737 31.254 31.823 0.280 0.000 0.656 243 V HN 0.362 nan 8.190 nan 0.000 0.455 244 A N -0.486 122.390 122.820 0.093 0.000 1.997 244 A HA -0.296 4.024 4.320 -0.000 0.000 0.221 244 A C 1.999 179.600 177.584 0.030 0.000 1.172 244 A CA 2.218 54.294 52.037 0.065 0.000 0.645 244 A CB -0.428 18.612 19.000 0.067 0.000 0.813 244 A HN 0.727 nan 8.150 nan 0.000 0.454 245 E N -0.871 119.347 120.200 0.030 0.000 2.479 245 E HA 0.046 4.396 4.350 -0.000 0.000 0.193 245 E C 0.548 177.154 176.600 0.010 0.000 1.049 245 E CA -0.440 55.971 56.400 0.018 0.000 0.870 245 E CB 0.237 29.950 29.700 0.022 0.000 0.944 245 E HN 0.380 nan 8.360 nan 0.000 0.492 246 R N 0.000 120.504 120.500 0.007 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 246 R CB 0.000 30.302 30.300 0.003 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535