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 1keq_1_B DATA FIRST_RESID 25 DATA SEQUENCE GTRQSPINIQ WKDSVYDPQL APLRVSYDAA SCRYLWNTGY AFQVEFDDSC DATA SEQUENCE EDSGISGGPL GNHYRLKQFH FHWGATDEWG SEHAVDGHTY PAELHLVHWN DATA SEQUENCE STKYENCKKA SVGENGLAVI GVFLKLGAHH QALQKLVDVL PEVRHKDTQV DATA SEQUENCE AMGPFDPSCL MPACRDYWTY PGSLTTPPLA ESVTWIVQKT PVEVSPSQLS DATA SEQUENCE MFRTLLFSGR GEEEDVMVNN YRPLQPLRDR KLRSSFRL 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 25 G C 0.000 174.920 174.900 0.033 0.000 0.946 25 G CA 0.000 45.118 45.100 0.029 0.000 0.502 26 T N -2.287 112.292 114.554 0.041 0.000 3.054 26 T HA 0.360 4.710 4.350 -0.002 0.000 0.255 26 T C 0.983 175.721 174.700 0.064 0.000 1.035 26 T CA -0.246 61.880 62.100 0.043 0.000 0.941 26 T CB 0.203 69.093 68.868 0.037 0.000 1.026 26 T HN 0.151 nan 8.240 nan 0.000 0.533 27 R N 1.233 121.783 120.500 0.083 0.000 2.718 27 R HA 0.287 4.626 4.340 -0.002 0.000 0.307 27 R C -0.607 175.783 176.300 0.152 0.000 1.244 27 R CA -0.475 55.703 56.100 0.129 0.000 1.348 27 R CB 0.606 30.984 30.300 0.130 0.000 1.304 27 R HN 0.250 nan 8.270 nan 0.000 0.663 28 Q N 0.574 120.444 119.800 0.117 0.000 2.227 28 Q HA 0.442 4.781 4.340 -0.002 0.000 0.245 28 Q C -0.140 175.932 176.000 0.119 0.000 0.926 28 Q CA -0.015 55.852 55.803 0.108 0.000 0.895 28 Q CB 2.188 30.959 28.738 0.055 0.000 1.230 28 Q HN 0.106 nan 8.270 nan 0.000 0.450 29 S N 1.799 117.560 115.700 0.102 0.000 2.634 29 S HA 0.672 5.141 4.470 -0.002 0.000 0.296 29 S C -2.390 172.144 174.600 -0.110 0.000 1.104 29 S CA -1.131 57.060 58.200 -0.014 0.000 0.920 29 S CB 2.139 65.339 63.200 0.000 0.000 1.111 29 S HN 0.450 nan 8.310 nan 0.000 0.493 30 P HA 0.542 nan 4.420 nan 0.000 0.282 30 P C -0.922 176.141 177.300 -0.395 0.000 1.287 30 P CA -0.576 62.107 63.100 -0.695 0.000 0.792 30 P CB 0.512 31.639 31.700 -0.955 0.000 1.163 31 I N -3.771 116.568 120.570 -0.385 0.000 3.174 31 I HA 0.588 4.757 4.170 -0.002 0.000 0.313 31 I C -0.744 175.284 176.117 -0.148 0.000 1.155 31 I CA -1.336 59.819 61.300 -0.242 0.000 0.977 31 I CB 2.077 39.850 38.000 -0.377 0.000 1.248 31 I HN 0.044 nan 8.210 nan 0.000 0.453 32 N N 3.205 121.819 118.700 -0.145 0.000 2.420 32 N HA 0.400 5.139 4.740 -0.002 0.000 0.249 32 N C -0.955 174.451 175.510 -0.173 0.000 1.033 32 N CA -0.416 52.566 53.050 -0.114 0.000 0.944 32 N CB 0.457 38.889 38.487 -0.092 0.000 1.113 32 N HN 0.645 nan 8.380 nan 0.000 0.502 33 I N 3.195 123.633 120.570 -0.220 0.000 2.406 33 I HA 0.047 4.216 4.170 -0.002 0.000 0.293 33 I C 0.371 176.306 176.117 -0.304 0.000 1.101 33 I CA -0.064 60.996 61.300 -0.400 0.000 1.334 33 I CB 0.150 37.698 38.000 -0.753 0.000 1.421 33 I HN 0.350 nan 8.210 nan 0.000 0.513 34 Q N 4.321 124.006 119.800 -0.192 0.000 2.274 34 Q HA 0.108 4.447 4.340 -0.002 0.000 0.260 34 Q C 0.235 176.265 176.000 0.051 0.000 0.974 34 Q CA -0.722 55.059 55.803 -0.037 0.000 0.876 34 Q CB 2.075 30.804 28.738 -0.014 0.000 1.297 34 Q HN 0.698 nan 8.270 nan 0.000 0.446 35 W N 4.280 125.583 121.300 0.005 0.000 2.335 35 W HA -0.258 4.401 4.660 -0.002 0.000 0.311 35 W C 1.713 178.253 176.519 0.035 0.000 1.213 35 W CA 2.061 59.445 57.345 0.065 0.000 1.274 35 W CB 0.218 29.725 29.460 0.079 0.000 1.148 35 W HN 0.695 nan 8.180 nan 0.000 0.498 36 K N -0.762 119.670 120.400 0.053 0.000 2.281 36 K HA -0.182 4.137 4.320 -0.002 0.000 0.203 36 K C 1.076 177.529 176.600 -0.246 0.000 1.046 36 K CA 1.991 58.163 56.287 -0.192 0.000 0.938 36 K CB -0.516 32.024 32.500 0.065 0.000 0.737 36 K HN 0.133 nan 8.250 nan 0.000 0.458 37 D N 0.724 121.021 120.400 -0.171 0.000 2.366 37 D HA 0.051 4.690 4.640 -0.002 0.000 0.205 37 D C -0.080 176.130 176.300 -0.150 0.000 1.022 37 D CA 0.193 54.107 54.000 -0.144 0.000 0.868 37 D CB 0.409 41.143 40.800 -0.110 0.000 0.953 37 D HN 0.083 nan 8.370 nan 0.000 0.514 38 S N 0.507 116.100 115.700 -0.178 0.000 2.549 38 S HA 0.251 4.721 4.470 -0.002 0.000 0.283 38 S C -0.017 174.488 174.600 -0.158 0.000 1.320 38 S CA -0.390 57.746 58.200 -0.107 0.000 1.058 38 S CB 2.138 65.335 63.200 -0.005 0.000 0.882 38 S HN 0.029 nan 8.310 nan 0.000 0.498 39 V N 5.065 124.931 119.914 -0.080 0.000 2.569 39 V HA 0.421 4.540 4.120 -0.002 0.000 0.301 39 V C -1.317 174.751 176.094 -0.044 0.000 1.044 39 V CA -0.919 61.336 62.300 -0.076 0.000 0.874 39 V CB 1.274 33.057 31.823 -0.067 0.000 1.002 39 V HN 0.837 nan 8.190 nan 0.000 0.424 40 Y N 5.673 125.868 120.300 -0.175 0.000 2.465 40 Y HA 0.436 4.985 4.550 -0.002 0.000 0.331 40 Y C 0.056 175.879 175.900 -0.128 0.000 1.102 40 Y CA -0.113 57.869 58.100 -0.197 0.000 1.358 40 Y CB 0.888 39.239 38.460 -0.180 0.000 1.213 40 Y HN 0.792 nan 8.280 nan 0.000 0.525 41 D N 9.206 129.240 120.400 -0.609 0.000 2.472 41 D HA 0.260 4.899 4.640 -0.002 0.000 0.234 41 D C -2.004 173.807 176.300 -0.816 0.000 1.088 41 D CA -2.460 51.199 54.000 -0.568 0.000 0.882 41 D CB 1.450 42.094 40.800 -0.260 0.000 1.037 41 D HN 0.410 nan 8.370 nan 0.000 0.520 42 P HA -0.094 nan 4.420 nan 0.000 0.230 42 P C 0.789 177.939 177.300 -0.249 0.000 1.158 42 P CA 0.551 63.287 63.100 -0.607 0.000 0.769 42 P CB 0.612 32.096 31.700 -0.361 0.000 0.807 43 Q N -0.365 119.305 119.800 -0.216 0.000 2.451 43 Q HA 0.130 4.469 4.340 -0.002 0.000 0.206 43 Q C 1.017 176.971 176.000 -0.076 0.000 0.947 43 Q CA -0.026 55.711 55.803 -0.112 0.000 0.937 43 Q CB -0.331 28.354 28.738 -0.090 0.000 1.025 43 Q HN 0.408 nan 8.270 nan 0.000 0.511 44 L N 1.811 122.978 121.223 -0.092 0.000 2.562 44 L HA 0.026 4.365 4.340 -0.002 0.000 0.271 44 L C 0.512 177.387 176.870 0.009 0.000 1.167 44 L CA -0.439 54.387 54.840 -0.024 0.000 0.917 44 L CB 0.246 42.299 42.059 -0.011 0.000 1.187 44 L HN 0.021 nan 8.230 nan 0.000 0.482 45 A N 6.758 129.590 122.820 0.020 0.000 2.406 45 A HA 0.419 4.739 4.320 -0.002 0.000 0.243 45 A C -2.170 175.440 177.584 0.043 0.000 1.082 45 A CA -1.143 50.907 52.037 0.020 0.000 0.786 45 A CB -0.327 18.679 19.000 0.010 0.000 1.029 45 A HN 0.506 nan 8.150 nan 0.000 0.495 46 P HA 0.141 nan 4.420 nan 0.000 0.264 46 P C -0.646 176.665 177.300 0.019 0.000 1.193 46 P CA -0.009 63.114 63.100 0.039 0.000 0.763 46 P CB 0.255 31.965 31.700 0.017 0.000 0.810 47 L N 4.490 125.730 121.223 0.029 0.000 2.313 47 L HA 0.279 4.618 4.340 -0.002 0.000 0.282 47 L C 0.393 177.206 176.870 -0.096 0.000 1.092 47 L CA -0.016 54.783 54.840 -0.068 0.000 0.831 47 L CB -0.014 41.959 42.059 -0.144 0.000 1.159 47 L HN 0.247 nan 8.230 nan 0.000 0.442 48 R N 4.430 124.856 120.500 -0.124 0.000 2.255 48 R HA 0.622 4.961 4.340 -0.002 0.000 0.326 48 R C -1.712 174.462 176.300 -0.209 0.000 0.986 48 R CA -0.574 55.449 56.100 -0.128 0.000 0.847 48 R CB 1.030 31.280 30.300 -0.083 0.000 1.111 48 R HN 0.549 nan 8.270 nan 0.000 0.452 49 V N 3.449 123.216 119.914 -0.245 0.000 2.378 49 V HA 0.397 4.516 4.120 -0.002 0.000 0.288 49 V C -0.594 175.245 176.094 -0.425 0.000 1.016 49 V CA -0.509 61.544 62.300 -0.412 0.000 0.840 49 V CB 1.516 33.106 31.823 -0.389 0.000 0.994 49 V HN 0.780 nan 8.190 nan 0.000 0.431 50 S N 4.644 120.040 115.700 -0.507 0.000 2.750 50 S HA 0.707 5.176 4.470 -0.002 0.000 0.276 50 S C -1.477 172.960 174.600 -0.271 0.000 1.165 50 S CA -0.396 57.617 58.200 -0.313 0.000 1.047 50 S CB 0.491 63.615 63.200 -0.126 0.000 1.056 50 S HN 0.478 nan 8.310 nan 0.000 0.481 51 Y N 1.779 122.087 120.300 0.012 0.000 2.487 51 Y HA 0.502 5.051 4.550 -0.002 0.000 0.337 51 Y C 0.237 176.171 175.900 0.057 0.000 1.076 51 Y CA -1.416 56.695 58.100 0.019 0.000 1.115 51 Y CB 0.915 39.357 38.460 -0.029 0.000 1.235 51 Y HN 0.598 nan 8.280 nan 0.000 0.468 52 D N 0.940 121.507 120.400 0.279 0.000 2.428 52 D HA 0.414 5.054 4.640 -0.002 0.000 0.221 52 D C 0.706 177.178 176.300 0.287 0.000 1.123 52 D CA -0.106 54.028 54.000 0.223 0.000 0.869 52 D CB 1.174 42.088 40.800 0.190 0.000 1.032 52 D HN 0.649 nan 8.370 nan 0.000 0.506 53 A N 3.921 126.893 122.820 0.254 0.000 1.948 53 A HA -0.105 4.214 4.320 -0.002 0.000 0.220 53 A C 2.095 179.843 177.584 0.272 0.000 1.177 53 A CA 1.758 53.971 52.037 0.293 0.000 0.636 53 A CB -0.665 18.446 19.000 0.185 0.000 0.815 53 A HN 0.662 nan 8.150 nan 0.000 0.449 54 A N 0.138 123.076 122.820 0.197 0.000 2.172 54 A HA 0.045 4.364 4.320 -0.002 0.000 0.216 54 A C 2.176 179.852 177.584 0.155 0.000 1.154 54 A CA 1.698 53.825 52.037 0.150 0.000 0.701 54 A CB -0.741 18.327 19.000 0.113 0.000 0.789 54 A HN 1.014 nan 8.150 nan 0.000 0.465 55 S N -1.841 114.001 115.700 0.237 0.000 2.593 55 S HA 0.042 4.511 4.470 -0.002 0.000 0.217 55 S C 0.685 175.385 174.600 0.166 0.000 0.966 55 S CA 0.137 58.485 58.200 0.247 0.000 0.914 55 S CB -1.358 62.041 63.200 0.332 0.000 0.776 55 S HN 0.497 nan 8.310 nan 0.000 0.523 56 C N 2.462 121.757 119.300 -0.008 0.000 2.662 56 C HA 0.468 4.927 4.460 -0.002 0.000 0.420 56 C C 1.657 176.447 174.990 -0.332 0.000 1.314 56 C CA -0.411 58.224 59.018 -0.637 0.000 1.963 56 C CB 0.076 27.529 27.740 -0.478 0.000 2.686 56 C HN 0.563 nan 8.230 nan 0.000 0.609 57 R N 2.306 122.554 120.500 -0.420 0.000 2.197 57 R HA 0.260 4.599 4.340 -0.002 0.000 0.188 57 R C -0.623 175.667 176.300 -0.017 0.000 1.015 57 R CA 0.761 56.777 56.100 -0.139 0.000 1.132 57 R CB -0.101 30.179 30.300 -0.033 0.000 1.134 57 R HN 0.881 nan 8.270 nan 0.000 0.560 58 Y N -1.839 118.340 120.300 -0.201 0.000 2.713 58 Y HA 0.644 5.193 4.550 -0.002 0.000 0.335 58 Y C -1.465 174.389 175.900 -0.076 0.000 1.222 58 Y CA -1.464 56.560 58.100 -0.127 0.000 1.061 58 Y CB 1.000 39.397 38.460 -0.106 0.000 1.314 58 Y HN -0.104 nan 8.280 nan 0.000 0.453 59 L N 3.640 124.978 121.223 0.191 0.000 2.346 59 L HA 0.698 5.037 4.340 -0.002 0.000 0.276 59 L C -1.583 175.562 176.870 0.457 0.000 1.006 59 L CA -0.460 54.498 54.840 0.197 0.000 0.817 59 L CB 1.377 43.475 42.059 0.064 0.000 1.272 59 L HN 0.892 nan 8.230 nan 0.000 0.421 60 W N 3.443 124.839 121.300 0.160 0.000 3.118 60 W HA 0.383 5.042 4.660 -0.001 0.000 0.328 60 W C -1.800 174.820 176.519 0.168 0.000 1.239 60 W CA -1.213 56.239 57.345 0.178 0.000 1.176 60 W CB 0.925 30.540 29.460 0.257 0.000 1.433 60 W HN 0.481 nan 8.180 nan 0.000 0.562 61 N N 1.836 120.641 118.700 0.176 0.000 2.437 61 N HA 0.092 4.831 4.740 -0.002 0.000 0.243 61 N C 1.038 176.435 175.510 -0.189 0.000 1.041 61 N CA 0.431 53.478 53.050 -0.005 0.000 0.940 61 N CB 1.330 39.868 38.487 0.085 0.000 1.133 61 N HN 0.516 nan 8.380 nan 0.000 0.506 62 T N 0.538 114.744 114.554 -0.580 0.000 3.085 62 T HA 0.148 4.497 4.350 -0.002 0.000 0.263 62 T C 1.243 175.847 174.700 -0.161 0.000 1.127 62 T CA 0.789 62.437 62.100 -0.754 0.000 1.103 62 T CB -0.170 68.212 68.868 -0.811 0.000 0.921 62 T HN 0.625 nan 8.240 nan 0.000 0.510 63 G N -0.054 108.748 108.800 0.003 0.000 2.194 63 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.236 63 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.236 63 G C 0.314 175.408 174.900 0.323 0.000 0.987 63 G CA 0.391 45.588 45.100 0.163 0.000 0.635 63 G HN 0.582 nan 8.290 nan 0.000 0.520 64 Y N 0.317 120.654 120.300 0.062 0.000 2.476 64 Y HA 0.666 5.215 4.550 -0.002 0.000 0.274 64 Y C 0.909 176.814 175.900 0.009 0.000 1.120 64 Y CA 1.508 59.678 58.100 0.117 0.000 1.214 64 Y CB 0.801 39.241 38.460 -0.034 0.000 1.285 64 Y HN 1.024 nan 8.280 nan 0.000 0.520 65 A N -0.212 122.543 122.820 -0.108 0.000 2.506 65 A HA 0.550 4.869 4.320 -0.002 0.000 0.305 65 A C -1.984 175.601 177.584 0.003 0.000 1.166 65 A CA -0.309 51.623 52.037 -0.175 0.000 0.638 65 A CB -0.118 18.696 19.000 -0.310 0.000 1.336 65 A HN 0.346 nan 8.150 nan 0.000 0.493 66 F N -0.318 119.647 119.950 0.024 0.000 2.480 66 F HA 0.855 5.381 4.527 -0.001 0.000 0.329 66 F C -0.383 175.375 175.800 -0.070 0.000 1.091 66 F CA -0.575 57.366 58.000 -0.098 0.000 0.972 66 F CB 1.606 40.533 39.000 -0.122 0.000 1.150 66 F HN 0.775 nan 8.300 nan 0.000 0.467 67 Q N 2.552 122.294 119.800 -0.096 0.000 2.379 67 Q HA 0.680 5.019 4.340 -0.002 0.000 0.278 67 Q C -2.215 173.736 176.000 -0.082 0.000 1.068 67 Q CA -1.020 54.680 55.803 -0.170 0.000 0.816 67 Q CB 2.912 31.478 28.738 -0.286 0.000 1.387 67 Q HN 0.800 nan 8.270 nan 0.000 0.413 68 V N 3.425 123.098 119.914 -0.402 0.000 2.384 68 V HA 0.382 4.501 4.120 -0.002 0.000 0.287 68 V C -0.535 175.306 176.094 -0.422 0.000 1.020 68 V CA -0.693 61.272 62.300 -0.558 0.000 0.850 68 V CB 1.483 32.618 31.823 -1.147 0.000 0.987 68 V HN 0.712 nan 8.190 nan 0.000 0.436 69 E N 3.711 123.602 120.200 -0.515 0.000 2.231 69 E HA 0.590 4.939 4.350 -0.002 0.000 0.277 69 E C -1.205 175.127 176.600 -0.447 0.000 0.999 69 E CA -0.261 55.882 56.400 -0.428 0.000 0.827 69 E CB 2.163 31.352 29.700 -0.850 0.000 1.101 69 E HN 0.435 nan 8.360 nan 0.000 0.393 70 F N 0.127 119.980 119.950 -0.163 0.000 2.579 70 F HA 0.170 4.696 4.527 -0.002 0.000 0.324 70 F C 0.432 176.241 175.800 0.014 0.000 1.058 70 F CA -1.217 56.755 58.000 -0.048 0.000 0.944 70 F CB 1.293 40.297 39.000 0.007 0.000 1.245 70 F HN 0.241 nan 8.300 nan 0.000 0.477 71 D N 0.968 121.505 120.400 0.228 0.000 2.317 71 D HA 0.125 4.764 4.640 -0.002 0.000 0.252 71 D C -0.158 176.283 176.300 0.236 0.000 1.174 71 D CA -0.229 53.882 54.000 0.185 0.000 0.866 71 D CB 0.574 41.459 40.800 0.142 0.000 1.127 71 D HN 0.496 nan 8.370 nan 0.000 0.467 72 D N 1.991 122.544 120.400 0.254 0.000 2.587 72 D HA 0.047 4.686 4.640 -0.002 0.000 0.233 72 D C 0.487 176.957 176.300 0.284 0.000 1.213 72 D CA -0.275 53.914 54.000 0.315 0.000 0.827 72 D CB 0.294 41.416 40.800 0.536 0.000 1.006 72 D HN 0.187 nan 8.370 nan 0.000 0.490 73 S N -0.171 115.649 115.700 0.200 0.000 2.387 73 S HA -0.017 4.452 4.470 -0.002 0.000 0.226 73 S C 1.330 176.003 174.600 0.120 0.000 1.026 73 S CA 0.459 58.754 58.200 0.158 0.000 0.972 73 S CB -0.240 63.030 63.200 0.116 0.000 0.814 73 S HN 0.744 nan 8.310 nan 0.000 0.477 74 C N 1.560 120.924 119.300 0.107 0.000 2.443 74 C HA 0.563 5.022 4.460 -0.002 0.000 0.369 74 C C 0.816 175.827 174.990 0.035 0.000 1.241 74 C CA -0.845 58.211 59.018 0.063 0.000 2.413 74 C CB 0.339 28.120 27.740 0.069 0.000 2.451 74 C HN 0.477 nan 8.230 nan 0.000 0.595 75 E N -0.021 120.151 120.200 -0.046 0.000 2.585 75 E HA 0.101 4.450 4.350 -0.002 0.000 0.206 75 E C -0.066 176.342 176.600 -0.319 0.000 1.007 75 E CA 0.161 56.458 56.400 -0.172 0.000 1.028 75 E CB -0.020 29.541 29.700 -0.233 0.000 1.087 75 E HN 0.937 nan 8.360 nan 0.000 0.455 76 D N -1.321 119.017 120.400 -0.103 0.000 2.462 76 D HA 0.041 4.680 4.640 -0.002 0.000 0.221 76 D C -0.038 176.311 176.300 0.081 0.000 1.173 76 D CA -0.292 53.670 54.000 -0.063 0.000 0.831 76 D CB 0.926 41.710 40.800 -0.025 0.000 1.001 76 D HN -0.077 nan 8.370 nan 0.000 0.499 77 S N -0.437 115.378 115.700 0.191 0.000 2.652 77 S HA 0.690 5.159 4.470 -0.002 0.000 0.252 77 S C -0.189 174.628 174.600 0.361 0.000 1.219 77 S CA -0.029 58.331 58.200 0.268 0.000 1.151 77 S CB 0.222 63.562 63.200 0.234 0.000 1.080 77 S HN 0.507 nan 8.310 nan 0.000 0.481 78 G N 3.383 112.364 108.800 0.302 0.000 2.441 78 G HA2 0.353 4.312 3.960 -0.002 0.000 0.225 78 G HA3 0.353 4.312 3.960 -0.002 0.000 0.225 78 G C -1.503 173.255 174.900 -0.236 0.000 1.200 78 G CA -0.093 45.090 45.100 0.138 0.000 0.947 78 G HN 1.212 nan 8.290 nan 0.000 0.484 79 I N -1.566 118.723 120.570 -0.467 0.000 2.934 79 I HA 0.928 5.097 4.170 -0.002 0.000 0.306 79 I C -0.210 175.679 176.117 -0.380 0.000 1.110 79 I CA -0.755 60.268 61.300 -0.461 0.000 1.019 79 I CB 2.380 40.013 38.000 -0.613 0.000 1.227 79 I HN 1.100 nan 8.210 nan 0.000 0.434 80 S N 2.062 117.625 115.700 -0.228 0.000 2.656 80 S HA 0.960 5.429 4.470 -0.002 0.000 0.273 80 S C -0.056 174.479 174.600 -0.107 0.000 1.168 80 S CA -0.218 57.917 58.200 -0.107 0.000 0.817 80 S CB 0.969 64.180 63.200 0.018 0.000 1.146 80 S HN 2.398 nan 8.310 nan 0.000 0.475 81 G N -0.049 108.718 108.800 -0.055 0.000 2.642 81 G HA2 0.336 4.295 3.960 -0.002 0.000 0.231 81 G HA3 0.336 4.295 3.960 -0.002 0.000 0.231 81 G C 1.041 175.906 174.900 -0.058 0.000 1.338 81 G CA 0.664 45.738 45.100 -0.042 0.000 0.883 81 G HN 2.696 nan 8.290 nan 0.000 0.570 82 G N -0.638 108.155 108.800 -0.011 0.000 2.611 82 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.301 82 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.301 82 G C -0.337 174.579 174.900 0.026 0.000 1.233 82 G CA 1.646 46.771 45.100 0.042 0.000 0.993 82 G HN 1.659 nan 8.290 nan 0.000 0.553 83 P HA 0.276 nan 4.420 nan 0.000 0.257 83 P C 0.321 177.597 177.300 -0.040 0.000 1.325 83 P CA 0.242 63.345 63.100 0.005 0.000 0.850 83 P CB -0.123 31.595 31.700 0.031 0.000 1.324 84 L N -0.643 120.539 121.223 -0.070 0.000 2.307 84 L HA 0.460 4.800 4.340 -0.002 0.000 0.282 84 L C 1.954 178.862 176.870 0.064 0.000 1.051 84 L CA -0.629 54.191 54.840 -0.033 0.000 0.804 84 L CB 1.238 43.210 42.059 -0.145 0.000 1.197 84 L HN -0.134 nan 8.230 nan 0.000 0.431 85 G N 2.532 111.412 108.800 0.133 0.000 2.448 85 G HA2 -0.079 3.881 3.960 -0.002 0.000 0.218 85 G HA3 -0.079 3.881 3.960 -0.002 0.000 0.218 85 G C 0.455 175.403 174.900 0.081 0.000 1.135 85 G CA 0.246 45.401 45.100 0.091 0.000 0.784 85 G HN 0.813 nan 8.290 nan 0.000 0.543 86 N N -2.127 116.654 118.700 0.134 0.000 3.308 86 N HA 0.038 4.777 4.740 -0.002 0.000 0.276 86 N C -1.474 174.138 175.510 0.169 0.000 1.533 86 N CA -0.764 52.341 53.050 0.091 0.000 0.878 86 N CB 0.491 38.986 38.487 0.012 0.000 1.566 86 N HN -0.026 nan 8.380 nan 0.000 0.546 87 H N -0.058 119.016 119.070 0.007 0.000 2.815 87 H HA 0.142 4.697 4.556 -0.001 0.000 0.350 87 H C -1.199 174.128 175.328 -0.002 0.000 1.080 87 H CA 0.921 56.976 56.048 0.012 0.000 1.433 87 H CB 0.289 30.014 29.762 -0.062 0.000 1.432 87 H HN 0.404 nan 8.280 nan 0.000 0.592 88 Y N 3.281 123.199 120.300 -0.637 0.000 2.409 88 Y HA 0.328 4.877 4.550 -0.002 0.000 0.343 88 Y C 0.476 176.017 175.900 -0.598 0.000 0.973 88 Y CA -0.833 56.996 58.100 -0.452 0.000 1.064 88 Y CB 1.226 39.524 38.460 -0.271 0.000 1.207 88 Y HN 0.512 nan 8.280 nan 0.000 0.452 89 R N 2.577 122.858 120.500 -0.365 0.000 2.357 89 R HA 0.360 4.700 4.340 -0.002 0.000 0.296 89 R C -0.895 175.408 176.300 0.005 0.000 1.052 89 R CA -1.018 54.964 56.100 -0.196 0.000 0.988 89 R CB 0.935 30.975 30.300 -0.434 0.000 1.025 89 R HN 0.525 nan 8.270 nan 0.000 0.469 90 L N 3.066 124.360 121.223 0.117 0.000 2.410 90 L HA 0.052 4.391 4.340 -0.002 0.000 0.273 90 L C 0.790 177.668 176.870 0.014 0.000 1.144 90 L CA 0.684 55.482 54.840 -0.070 0.000 0.863 90 L CB 0.743 42.667 42.059 -0.225 0.000 1.140 90 L HN 0.551 nan 8.230 nan 0.000 0.463 91 K N 2.601 123.027 120.400 0.042 0.000 2.325 91 K HA 0.260 4.579 4.320 -0.002 0.000 0.203 91 K C -0.467 176.222 176.600 0.148 0.000 1.128 91 K CA 1.045 57.447 56.287 0.191 0.000 0.931 91 K CB 0.421 33.081 32.500 0.266 0.000 1.125 91 K HN 0.858 nan 8.250 nan 0.000 0.487 92 Q N -1.283 118.551 119.800 0.055 0.000 2.687 92 Q HA 0.437 4.776 4.340 -0.002 0.000 0.295 92 Q C -1.284 174.755 176.000 0.066 0.000 0.920 92 Q CA -1.084 54.774 55.803 0.092 0.000 0.766 92 Q CB 0.986 29.785 28.738 0.101 0.000 1.467 92 Q HN 0.022 nan 8.270 nan 0.000 0.415 93 F N -1.371 118.593 119.950 0.023 0.000 2.601 93 F HA 0.899 5.425 4.527 -0.002 0.000 0.309 93 F C -1.018 174.690 175.800 -0.154 0.000 1.089 93 F CA -0.625 57.288 58.000 -0.145 0.000 0.940 93 F CB 1.841 40.694 39.000 -0.245 0.000 1.273 93 F HN 0.876 nan 8.300 nan 0.000 0.450 94 H N -0.142 118.860 119.070 -0.114 0.000 2.942 94 H HA 0.684 5.239 4.556 -0.002 0.000 0.316 94 H C -2.199 172.759 175.328 -0.616 0.000 1.323 94 H CA -1.235 54.608 56.048 -0.341 0.000 1.144 94 H CB 1.933 31.539 29.762 -0.259 0.000 1.866 94 H HN 0.638 nan 8.280 nan 0.000 0.545 95 F N -0.171 119.544 119.950 -0.390 0.000 2.593 95 F HA 0.476 5.002 4.527 -0.002 0.000 0.320 95 F C 0.110 175.772 175.800 -0.230 0.000 1.060 95 F CA -0.649 57.201 58.000 -0.250 0.000 0.940 95 F CB 1.940 40.793 39.000 -0.245 0.000 1.268 95 F HN 0.408 nan 8.300 nan 0.000 0.475 96 H N 0.349 119.638 119.070 0.366 0.000 2.600 96 H HA 0.400 4.956 4.556 -0.001 0.000 0.357 96 H C -1.420 174.186 175.328 0.463 0.000 1.106 96 H CA -0.902 55.261 56.048 0.192 0.000 1.193 96 H CB 2.278 32.123 29.762 0.137 0.000 1.594 96 H HN 0.833 nan 8.280 nan 0.000 0.526 97 W N 1.362 122.867 121.300 0.342 0.000 2.988 97 W HA 0.667 5.326 4.660 -0.001 0.000 0.355 97 W C -0.925 175.740 176.519 0.243 0.000 1.233 97 W CA -1.274 56.234 57.345 0.272 0.000 1.176 97 W CB 0.461 30.098 29.460 0.295 0.000 1.477 97 W HN 0.711 nan 8.180 nan 0.000 0.582 98 G N -0.629 108.369 108.800 0.330 0.000 2.667 98 G HA2 0.523 4.482 3.960 -0.002 0.000 0.310 98 G HA3 0.523 4.482 3.960 -0.002 0.000 0.310 98 G C 0.218 175.139 174.900 0.035 0.000 1.259 98 G CA -0.560 44.586 45.100 0.076 0.000 1.019 98 G HN 1.179 nan 8.290 nan 0.000 0.496 99 A N -1.172 121.606 122.820 -0.070 0.000 2.066 99 A HA 0.351 4.670 4.320 -0.002 0.000 0.218 99 A C 1.527 178.978 177.584 -0.222 0.000 1.157 99 A CA 2.058 54.089 52.037 -0.010 0.000 0.670 99 A CB -0.616 18.496 19.000 0.187 0.000 0.804 99 A HN 1.404 nan 8.150 nan 0.000 0.453 100 T N -5.473 108.710 114.554 -0.618 0.000 2.778 100 T HA 0.402 4.751 4.350 -0.002 0.000 0.293 100 T C -0.395 174.003 174.700 -0.503 0.000 1.144 100 T CA -0.175 61.631 62.100 -0.490 0.000 1.010 100 T CB 1.023 69.603 68.868 -0.479 0.000 1.325 100 T HN -0.017 nan 8.240 nan 0.000 0.515 101 D N 0.314 120.540 120.400 -0.290 0.000 2.371 101 D HA -0.002 4.637 4.640 -0.002 0.000 0.221 101 D C 1.321 177.527 176.300 -0.158 0.000 0.986 101 D CA 0.447 54.334 54.000 -0.189 0.000 0.899 101 D CB 0.192 40.931 40.800 -0.103 0.000 0.902 101 D HN 0.509 nan 8.370 nan 0.000 0.530 102 E N -0.144 119.928 120.200 -0.214 0.000 2.427 102 E HA -0.004 4.345 4.350 -0.002 0.000 0.196 102 E C 0.689 177.391 176.600 0.169 0.000 1.028 102 E CA 0.307 56.719 56.400 0.020 0.000 0.864 102 E CB 0.056 29.878 29.700 0.203 0.000 0.813 102 E HN 0.501 nan 8.360 nan 0.000 0.514 103 W N -2.821 118.462 121.300 -0.028 0.000 2.923 103 W HA 0.589 5.249 4.660 0.000 0.000 0.373 103 W C 0.463 176.953 176.519 -0.049 0.000 1.205 103 W CA -0.399 56.886 57.345 -0.099 0.000 1.180 103 W CB 0.372 29.747 29.460 -0.141 0.000 1.477 103 W HN -0.077 nan 8.180 nan 0.000 0.581 104 G N -0.028 108.839 108.800 0.110 0.000 3.382 104 G HA2 0.076 4.035 3.960 -0.002 0.000 0.214 104 G HA3 0.076 4.035 3.960 -0.002 0.000 0.214 104 G C 0.168 175.131 174.900 0.105 0.000 1.025 104 G CA 0.024 45.184 45.100 0.099 0.000 0.869 104 G HN 1.250 nan 8.290 nan 0.000 0.458 105 S N 0.658 116.447 115.700 0.148 0.000 2.593 105 S HA 0.516 4.985 4.470 -0.002 0.000 0.269 105 S C 0.928 175.609 174.600 0.135 0.000 1.334 105 S CA 0.668 59.028 58.200 0.267 0.000 1.015 105 S CB 1.866 65.370 63.200 0.507 0.000 0.912 105 S HN 0.369 nan 8.310 nan 0.000 0.541 106 E N 0.955 121.270 120.200 0.191 0.000 2.042 106 E HA -0.003 4.346 4.350 -0.002 0.000 0.189 106 E C 0.059 176.664 176.600 0.008 0.000 0.974 106 E CA 0.761 57.196 56.400 0.058 0.000 0.806 106 E CB -0.224 29.451 29.700 -0.042 0.000 0.769 106 E HN 0.773 nan 8.360 nan 0.000 0.451 107 H N -0.222 118.960 119.070 0.187 0.000 2.603 107 H HA 0.426 4.981 4.556 -0.001 0.000 0.370 107 H C -0.388 175.083 175.328 0.238 0.000 1.225 107 H CA 0.086 56.243 56.048 0.182 0.000 1.410 107 H CB 1.029 30.945 29.762 0.258 0.000 1.495 107 H HN 0.145 nan 8.280 nan 0.000 0.602 108 A N 0.874 123.815 122.820 0.201 0.000 2.469 108 A HA 0.619 4.938 4.320 -0.002 0.000 0.299 108 A C -1.320 176.244 177.584 -0.033 0.000 1.098 108 A CA -0.679 51.362 52.037 0.007 0.000 0.737 108 A CB 1.307 20.269 19.000 -0.063 0.000 1.312 108 A HN 0.440 nan 8.150 nan 0.000 0.414 109 V N 2.285 122.142 119.914 -0.095 0.000 2.376 109 V HA 0.347 4.466 4.120 -0.002 0.000 0.287 109 V C -0.560 175.521 176.094 -0.023 0.000 1.015 109 V CA -0.370 61.883 62.300 -0.077 0.000 0.834 109 V CB 0.962 32.807 31.823 0.036 0.000 1.001 109 V HN 0.987 nan 8.190 nan 0.000 0.428 110 D N 4.548 124.929 120.400 -0.031 0.000 2.701 110 D HA -0.217 4.422 4.640 -0.002 0.000 0.235 110 D C 1.345 177.643 176.300 -0.003 0.000 1.155 110 D CA 1.623 55.628 54.000 0.009 0.000 0.649 110 D CB -0.859 39.972 40.800 0.053 0.000 1.050 110 D HN 1.377 nan 8.370 nan 0.000 0.425 111 G N -0.189 108.594 108.800 -0.029 0.000 2.199 111 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.254 111 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.254 111 G C 0.124 174.997 174.900 -0.045 0.000 0.982 111 G CA 0.601 45.679 45.100 -0.036 0.000 0.632 111 G HN 0.747 nan 8.290 nan 0.000 0.529 112 H N 1.496 120.466 119.070 -0.167 0.000 2.562 112 H HA 0.653 5.208 4.556 -0.002 0.000 0.314 112 H C 0.138 175.254 175.328 -0.354 0.000 1.079 112 H CA 0.738 56.626 56.048 -0.267 0.000 1.349 112 H CB 0.814 30.366 29.762 -0.350 0.000 1.432 112 H HN 0.076 nan 8.280 nan 0.000 0.479 113 T N 5.485 119.522 114.554 -0.862 0.000 2.867 113 T HA 0.249 4.598 4.350 -0.002 0.000 0.282 113 T C -0.680 173.497 174.700 -0.871 0.000 1.000 113 T CA -0.327 61.406 62.100 -0.611 0.000 1.042 113 T CB 0.371 69.076 68.868 -0.272 0.000 0.973 113 T HN 0.420 nan 8.240 nan 0.000 0.465 114 Y N 2.639 122.747 120.300 -0.320 0.000 2.519 114 Y HA 0.310 4.859 4.550 -0.002 0.000 0.324 114 Y C -1.202 174.700 175.900 0.005 0.000 1.214 114 Y CA -2.243 55.783 58.100 -0.124 0.000 1.260 114 Y CB 0.829 39.306 38.460 0.029 0.000 1.311 114 Y HN 0.413 nan 8.280 nan 0.000 0.505 115 P HA -0.009 nan 4.420 nan 0.000 0.221 115 P C -0.352 177.070 177.300 0.203 0.000 1.150 115 P CA 1.424 64.596 63.100 0.120 0.000 0.800 115 P CB 0.581 32.319 31.700 0.063 0.000 0.787 116 A N -1.344 121.658 122.820 0.302 0.000 2.599 116 A HA 0.628 4.947 4.320 -0.002 0.000 0.290 116 A C -1.604 176.226 177.584 0.411 0.000 1.101 116 A CA -0.541 51.735 52.037 0.398 0.000 0.674 116 A CB 1.427 20.682 19.000 0.425 0.000 1.277 116 A HN -0.053 nan 8.150 nan 0.000 0.419 117 E N -0.105 120.335 120.200 0.400 0.000 2.321 117 E HA 0.519 4.868 4.350 -0.002 0.000 0.278 117 E C -2.063 174.567 176.600 0.050 0.000 0.902 117 E CA -0.637 55.897 56.400 0.222 0.000 0.758 117 E CB 1.911 31.730 29.700 0.198 0.000 1.213 117 E HN 0.762 nan 8.360 nan 0.000 0.426 118 L N 4.197 125.358 121.223 -0.102 0.000 2.295 118 L HA 0.472 4.811 4.340 -0.002 0.000 0.285 118 L C -1.552 175.161 176.870 -0.262 0.000 1.035 118 L CA -0.119 54.463 54.840 -0.430 0.000 0.806 118 L CB 1.161 42.961 42.059 -0.431 0.000 1.214 118 L HN 0.633 nan 8.230 nan 0.000 0.426 119 H N 5.207 124.022 119.070 -0.424 0.000 2.589 119 H HA 0.515 5.070 4.556 -0.002 0.000 0.335 119 H C -1.163 173.977 175.328 -0.315 0.000 1.019 119 H CA -0.888 54.986 56.048 -0.291 0.000 1.213 119 H CB 1.568 31.145 29.762 -0.309 0.000 1.472 119 H HN 0.478 nan 8.280 nan 0.000 0.508 120 L N 4.414 125.609 121.223 -0.046 0.000 2.265 120 L HA 0.268 4.607 4.340 -0.002 0.000 0.289 120 L C -0.441 176.328 176.870 -0.169 0.000 1.033 120 L CA -0.606 54.173 54.840 -0.102 0.000 0.814 120 L CB 1.297 43.326 42.059 -0.050 0.000 1.203 120 L HN 0.367 nan 8.230 nan 0.000 0.423 121 V N 3.023 122.802 119.914 -0.225 0.000 2.383 121 V HA 0.373 4.492 4.120 -0.002 0.000 0.275 121 V C -0.444 175.472 176.094 -0.297 0.000 1.036 121 V CA -0.613 61.595 62.300 -0.154 0.000 0.889 121 V CB 0.712 32.548 31.823 0.023 0.000 0.985 121 V HN 0.655 nan 8.190 nan 0.000 0.459 122 H N 3.575 122.669 119.070 0.039 0.000 2.622 122 H HA 0.655 5.210 4.556 -0.002 0.000 0.363 122 H C -0.657 174.847 175.328 0.293 0.000 1.151 122 H CA -0.724 55.393 56.048 0.116 0.000 1.184 122 H CB 1.563 31.330 29.762 0.009 0.000 1.643 122 H HN 0.781 nan 8.280 nan 0.000 0.531 123 W N 1.120 122.573 121.300 0.255 0.000 2.761 123 W HA 0.405 5.064 4.660 -0.002 0.000 0.340 123 W C -0.712 175.793 176.519 -0.022 0.000 1.072 123 W CA -0.959 56.489 57.345 0.173 0.000 1.215 123 W CB 0.992 30.486 29.460 0.057 0.000 1.420 123 W HN 0.469 nan 8.180 nan 0.000 0.519 124 N N 2.305 120.944 118.700 -0.103 0.000 2.406 124 N HA -0.048 4.691 4.740 -0.002 0.000 0.269 124 N C 1.143 176.556 175.510 -0.162 0.000 1.210 124 N CA 0.542 53.220 53.050 -0.619 0.000 0.966 124 N CB 0.647 38.914 38.487 -0.367 0.000 1.293 124 N HN 0.462 nan 8.380 nan 0.000 0.491 125 S N 1.125 116.510 115.700 -0.526 0.000 2.607 125 S HA -0.031 4.438 4.470 -0.002 0.000 0.224 125 S C 1.376 175.898 174.600 -0.130 0.000 0.969 125 S CA 0.496 58.433 58.200 -0.437 0.000 0.927 125 S CB 0.133 62.920 63.200 -0.688 0.000 0.772 125 S HN 0.430 nan 8.310 nan 0.000 0.533 126 T N 1.768 116.228 114.554 -0.157 0.000 2.925 126 T HA 0.188 4.537 4.350 -0.002 0.000 0.245 126 T C 1.620 176.252 174.700 -0.113 0.000 1.025 126 T CA 0.727 62.759 62.100 -0.114 0.000 1.149 126 T CB -0.122 68.671 68.868 -0.126 0.000 0.866 126 T HN 0.438 nan 8.240 nan 0.000 0.437 127 K N -0.475 119.827 120.400 -0.164 0.000 2.400 127 K HA 0.092 4.411 4.320 -0.002 0.000 0.194 127 K C -0.714 175.485 176.600 -0.668 0.000 1.033 127 K CA 0.446 56.507 56.287 -0.376 0.000 1.021 127 K CB 0.276 32.532 32.500 -0.407 0.000 0.808 127 K HN 0.302 nan 8.250 nan 0.000 0.505 128 Y N -0.657 119.701 120.300 0.095 0.000 2.553 128 Y HA 0.165 4.714 4.550 -0.002 0.000 0.347 128 Y C 0.742 176.789 175.900 0.245 0.000 1.019 128 Y CA -1.053 57.137 58.100 0.149 0.000 1.032 128 Y CB 1.805 40.363 38.460 0.164 0.000 1.284 128 Y HN -0.136 nan 8.280 nan 0.000 0.466 129 E N 0.910 121.285 120.200 0.291 0.000 2.158 129 E HA -0.078 4.271 4.350 -0.002 0.000 0.191 129 E C -0.558 176.105 176.600 0.105 0.000 0.982 129 E CA 0.917 57.438 56.400 0.201 0.000 0.823 129 E CB 0.291 30.049 29.700 0.096 0.000 0.766 129 E HN 0.803 nan 8.360 nan 0.000 0.468 130 N N -2.500 116.089 118.700 -0.185 0.000 2.825 130 N HA 0.033 4.772 4.740 -0.002 0.000 0.253 130 N C -0.023 174.813 175.510 -1.122 0.000 1.426 130 N CA -0.529 52.028 53.050 -0.822 0.000 0.851 130 N CB 0.696 38.932 38.487 -0.419 0.000 1.470 130 N HN -0.087 nan 8.380 nan 0.000 0.517 131 C N 0.097 118.436 119.300 -1.601 0.000 2.413 131 C HA -0.022 4.438 4.460 -0.002 0.000 0.276 131 C C 2.079 176.786 174.990 -0.472 0.000 1.248 131 C CA 1.346 59.712 59.018 -1.087 0.000 1.742 131 C CB -1.288 25.902 27.740 -0.916 0.000 2.017 131 C HN 0.828 nan 8.230 nan 0.000 0.481 132 K N 1.155 121.329 120.400 -0.377 0.000 2.020 132 K HA -0.137 4.182 4.320 -0.002 0.000 0.212 132 K C 2.139 178.620 176.600 -0.199 0.000 1.050 132 K CA 1.726 57.881 56.287 -0.220 0.000 0.929 132 K CB -0.337 32.064 32.500 -0.165 0.000 0.714 132 K HN 0.548 nan 8.250 nan 0.000 0.443 133 K N -0.210 120.070 120.400 -0.199 0.000 2.155 133 K HA 0.031 4.351 4.320 -0.002 0.000 0.203 133 K C 2.124 178.496 176.600 -0.380 0.000 1.052 133 K CA 1.046 57.237 56.287 -0.159 0.000 0.948 133 K CB -0.103 32.392 32.500 -0.008 0.000 0.728 133 K HN 0.161 nan 8.250 nan 0.000 0.448 134 A N 1.655 124.194 122.820 -0.469 0.000 1.969 134 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 134 A C 2.169 179.482 177.584 -0.452 0.000 1.169 134 A CA 1.942 53.520 52.037 -0.766 0.000 0.635 134 A CB -0.581 18.311 19.000 -0.178 0.000 0.810 134 A HN 0.389 nan 8.150 nan 0.000 0.445 135 S N -0.112 115.433 115.700 -0.258 0.000 2.442 135 S HA -0.090 4.379 4.470 -0.002 0.000 0.236 135 S C 1.327 175.844 174.600 -0.138 0.000 1.007 135 S CA 1.518 59.627 58.200 -0.151 0.000 0.965 135 S CB -0.743 62.392 63.200 -0.110 0.000 0.773 135 S HN 1.135 nan 8.310 nan 0.000 0.504 136 V N -2.691 117.116 119.914 -0.177 0.000 3.477 136 V HA 0.623 4.742 4.120 -0.002 0.000 0.297 136 V C 0.777 176.809 176.094 -0.102 0.000 1.433 136 V CA -0.160 62.075 62.300 -0.109 0.000 1.052 136 V CB -0.282 31.497 31.823 -0.074 0.000 0.895 136 V HN 0.428 nan 8.190 nan 0.000 0.438 137 G N 0.129 108.798 108.800 -0.219 0.000 2.471 137 G HA2 0.539 4.498 3.960 -0.002 0.000 0.332 137 G HA3 0.539 4.498 3.960 -0.002 0.000 0.332 137 G C -0.795 174.129 174.900 0.039 0.000 1.176 137 G CA -0.580 44.473 45.100 -0.079 0.000 0.949 137 G HN 0.266 nan 8.290 nan 0.000 0.488 138 E N 0.819 121.132 120.200 0.189 0.000 2.465 138 E HA -0.005 4.344 4.350 -0.002 0.000 0.260 138 E C 0.668 177.419 176.600 0.251 0.000 0.980 138 E CA 0.252 56.756 56.400 0.174 0.000 0.927 138 E CB 0.084 29.873 29.700 0.149 0.000 0.934 138 E HN 0.436 nan 8.360 nan 0.000 0.459 139 N N 2.570 121.380 118.700 0.183 0.000 2.721 139 N HA -0.207 4.532 4.740 -0.002 0.000 0.249 139 N C 0.669 176.383 175.510 0.340 0.000 1.072 139 N CA 1.026 54.215 53.050 0.232 0.000 0.710 139 N CB -1.317 37.301 38.487 0.218 0.000 0.993 139 N HN 0.619 nan 8.380 nan 0.000 0.547 140 G N -1.092 107.833 108.800 0.208 0.000 2.494 140 G HA2 0.267 4.226 3.960 -0.002 0.000 0.216 140 G HA3 0.267 4.226 3.960 -0.002 0.000 0.216 140 G C 0.579 175.613 174.900 0.225 0.000 1.140 140 G CA 0.322 45.464 45.100 0.069 0.000 0.801 140 G HN 0.303 nan 8.290 nan 0.000 0.536 141 L N -0.456 120.898 121.223 0.217 0.000 2.350 141 L HA 0.767 5.106 4.340 -0.002 0.000 0.260 141 L C -0.752 176.115 176.870 -0.006 0.000 1.015 141 L CA -1.231 53.733 54.840 0.207 0.000 0.821 141 L CB 2.542 44.611 42.059 0.015 0.000 1.370 141 L HN -0.016 nan 8.230 nan 0.000 0.416 142 A N 1.683 124.409 122.820 -0.157 0.000 2.357 142 A HA 0.766 5.085 4.320 -0.002 0.000 0.295 142 A C -1.194 176.213 177.584 -0.294 0.000 1.121 142 A CA -0.441 51.302 52.037 -0.490 0.000 0.742 142 A CB 1.468 19.868 19.000 -1.000 0.000 1.181 142 A HN 0.332 nan 8.150 nan 0.000 0.454 143 V N 4.156 123.768 119.914 -0.502 0.000 2.487 143 V HA 0.407 4.526 4.120 -0.002 0.000 0.298 143 V C -0.206 175.693 176.094 -0.325 0.000 1.028 143 V CA -0.311 61.703 62.300 -0.478 0.000 0.860 143 V CB 1.560 32.741 31.823 -1.071 0.000 0.991 143 V HN 0.789 nan 8.190 nan 0.000 0.427 144 I N 3.858 124.380 120.570 -0.080 0.000 2.331 144 I HA 0.555 4.724 4.170 -0.002 0.000 0.292 144 I C 0.888 177.057 176.117 0.087 0.000 0.998 144 I CA 0.011 61.301 61.300 -0.015 0.000 1.267 144 I CB 1.500 39.495 38.000 -0.007 0.000 1.386 144 I HN 0.736 nan 8.210 nan 0.000 0.476 145 G N 5.567 114.454 108.800 0.146 0.000 2.379 145 G HA2 0.610 4.569 3.960 -0.002 0.000 0.327 145 G HA3 0.610 4.569 3.960 -0.002 0.000 0.327 145 G C -1.015 173.824 174.900 -0.102 0.000 1.145 145 G CA -0.303 44.901 45.100 0.174 0.000 0.905 145 G HN 0.358 nan 8.290 nan 0.000 0.466 146 V N 2.465 122.288 119.914 -0.153 0.000 2.525 146 V HA 0.404 4.523 4.120 -0.002 0.000 0.299 146 V C -0.874 175.090 176.094 -0.217 0.000 1.034 146 V CA -0.824 61.361 62.300 -0.193 0.000 0.863 146 V CB 1.303 33.073 31.823 -0.089 0.000 0.999 146 V HN 0.598 nan 8.190 nan 0.000 0.423 147 F N 4.586 124.512 119.950 -0.039 0.000 2.399 147 F HA 0.543 5.069 4.527 -0.002 0.000 0.342 147 F C 0.334 176.056 175.800 -0.130 0.000 1.106 147 F CA -0.542 57.357 58.000 -0.169 0.000 1.196 147 F CB 0.739 39.327 39.000 -0.687 0.000 1.163 147 F HN 0.172 nan 8.300 nan 0.000 0.547 148 L N 3.797 125.129 121.223 0.182 0.000 2.322 148 L HA 0.561 4.900 4.340 -0.002 0.000 0.281 148 L C -0.477 176.495 176.870 0.171 0.000 1.014 148 L CA -0.941 53.989 54.840 0.150 0.000 0.815 148 L CB 1.902 44.070 42.059 0.181 0.000 1.247 148 L HN 0.659 nan 8.230 nan 0.000 0.421 149 K N 2.934 123.423 120.400 0.148 0.000 2.443 149 K HA 0.655 4.974 4.320 -0.002 0.000 0.251 149 K C -1.032 175.635 176.600 0.111 0.000 0.972 149 K CA -0.982 55.425 56.287 0.198 0.000 0.833 149 K CB 2.057 34.718 32.500 0.268 0.000 1.317 149 K HN 0.381 nan 8.250 nan 0.000 0.441 150 L N 1.473 122.751 121.223 0.091 0.000 2.453 150 L HA 0.347 4.686 4.340 -0.002 0.000 0.272 150 L C 0.664 177.566 176.870 0.054 0.000 1.182 150 L CA 0.828 55.695 54.840 0.044 0.000 0.858 150 L CB 0.448 42.523 42.059 0.027 0.000 1.120 150 L HN 1.120 nan 8.230 nan 0.000 0.474 151 G N 1.382 110.207 108.800 0.042 0.000 2.485 151 G HA2 0.451 4.411 3.960 -0.002 0.000 0.182 151 G HA3 0.451 4.411 3.960 -0.002 0.000 0.182 151 G C -1.342 173.587 174.900 0.049 0.000 1.172 151 G CA -0.018 45.111 45.100 0.047 0.000 0.996 151 G HN 0.760 nan 8.290 nan 0.000 0.496 152 A N -0.391 122.462 122.820 0.054 0.000 2.425 152 A HA 0.536 4.855 4.320 -0.002 0.000 0.242 152 A C 0.344 177.983 177.584 0.092 0.000 1.077 152 A CA 0.355 52.431 52.037 0.065 0.000 0.781 152 A CB -0.180 18.847 19.000 0.045 0.000 1.020 152 A HN 1.421 nan 8.150 nan 0.000 0.494 153 H N 0.853 119.932 119.070 0.016 0.000 3.001 153 H HA 0.070 4.626 4.556 -0.001 0.000 0.334 153 H C 0.007 175.364 175.328 0.048 0.000 1.034 153 H CA 0.992 57.057 56.048 0.029 0.000 1.420 153 H CB 0.140 29.908 29.762 0.011 0.000 1.405 153 H HN 0.620 nan 8.280 nan 0.000 0.593 154 H N 5.683 124.454 119.070 -0.498 0.000 2.581 154 H HA 0.089 4.644 4.556 -0.001 0.000 0.308 154 H C 0.490 175.581 175.328 -0.394 0.000 1.040 154 H CA -0.548 55.325 56.048 -0.292 0.000 1.231 154 H CB 0.888 30.572 29.762 -0.130 0.000 1.396 154 H HN 0.822 nan 8.280 nan 0.000 0.467 155 Q N 3.586 123.251 119.800 -0.224 0.000 2.030 155 Q HA -0.133 4.206 4.340 -0.002 0.000 0.204 155 Q C 2.075 178.168 176.000 0.155 0.000 0.986 155 Q CA 1.575 57.377 55.803 -0.002 0.000 0.843 155 Q CB -0.380 28.366 28.738 0.014 0.000 0.904 155 Q HN 0.747 nan 8.270 nan 0.000 0.420 156 A N 1.111 124.093 122.820 0.270 0.000 1.877 156 A HA -0.165 4.154 4.320 -0.002 0.000 0.216 156 A C 2.174 180.064 177.584 0.511 0.000 1.186 156 A CA 1.449 53.719 52.037 0.388 0.000 0.620 156 A CB -0.741 18.465 19.000 0.342 0.000 0.822 156 A HN 0.319 nan 8.150 nan 0.000 0.443 157 L N -0.507 120.983 121.223 0.445 0.000 2.191 157 L HA -0.173 4.166 4.340 -0.002 0.000 0.212 157 L C 2.382 179.353 176.870 0.169 0.000 1.103 157 L CA 2.483 57.469 54.840 0.244 0.000 0.769 157 L CB -0.588 41.498 42.059 0.046 0.000 0.908 157 L HN 0.484 nan 8.230 nan 0.000 0.438 158 Q N 0.058 119.937 119.800 0.132 0.000 2.170 158 Q HA -0.222 4.117 4.340 -0.002 0.000 0.203 158 Q C 2.095 178.172 176.000 0.129 0.000 0.976 158 Q CA 1.728 57.599 55.803 0.114 0.000 0.858 158 Q CB -0.144 28.699 28.738 0.174 0.000 0.907 158 Q HN 0.511 nan 8.270 nan 0.000 0.433 159 K N -0.494 120.023 120.400 0.194 0.000 2.152 159 K HA -0.124 4.195 4.320 -0.002 0.000 0.206 159 K C 1.908 178.549 176.600 0.069 0.000 1.048 159 K CA 1.381 57.775 56.287 0.177 0.000 0.933 159 K CB -0.119 32.582 32.500 0.334 0.000 0.721 159 K HN 0.274 nan 8.250 nan 0.000 0.447 160 L N 0.019 121.264 121.223 0.037 0.000 2.102 160 L HA -0.100 4.239 4.340 -0.002 0.000 0.202 160 L C 2.304 179.094 176.870 -0.133 0.000 1.076 160 L CA 0.524 55.326 54.840 -0.063 0.000 0.761 160 L CB -0.551 41.513 42.059 0.008 0.000 0.921 160 L HN -0.076 nan 8.230 nan 0.000 0.444 161 V N 0.222 120.086 119.914 -0.082 0.000 2.392 161 V HA -0.308 3.811 4.120 -0.002 0.000 0.249 161 V C 2.145 178.178 176.094 -0.101 0.000 1.059 161 V CA 1.857 64.088 62.300 -0.116 0.000 1.051 161 V CB -0.627 31.179 31.823 -0.029 0.000 0.658 161 V HN 0.433 nan 8.190 nan 0.000 0.455 162 D N 0.395 120.771 120.400 -0.040 0.000 2.158 162 D HA -0.146 4.493 4.640 -0.002 0.000 0.197 162 D C 1.926 178.192 176.300 -0.057 0.000 0.995 162 D CA 1.970 55.955 54.000 -0.026 0.000 0.846 162 D CB -0.176 40.631 40.800 0.011 0.000 0.941 162 D HN 0.584 nan 8.370 nan 0.000 0.456 163 V N -1.914 117.949 119.914 -0.086 0.000 3.647 163 V HA 0.150 4.269 4.120 -0.002 0.000 0.279 163 V C 2.122 178.130 176.094 -0.142 0.000 1.314 163 V CA 0.112 62.357 62.300 -0.090 0.000 1.125 163 V CB -0.526 31.259 31.823 -0.065 0.000 0.907 163 V HN 0.053 nan 8.190 nan 0.000 0.434 164 L N 0.264 121.353 121.223 -0.224 0.000 2.127 164 L HA -0.043 4.296 4.340 -0.002 0.000 0.211 164 L C -0.022 176.733 176.870 -0.191 0.000 1.089 164 L CA 1.693 56.354 54.840 -0.299 0.000 0.757 164 L CB -1.661 40.154 42.059 -0.407 0.000 0.899 164 L HN 0.388 nan 8.230 nan 0.000 0.434 165 P HA -0.141 nan 4.420 nan 0.000 0.222 165 P C 1.140 178.397 177.300 -0.071 0.000 1.147 165 P CA 1.008 64.050 63.100 -0.097 0.000 0.790 165 P CB 0.073 31.731 31.700 -0.071 0.000 0.780 166 E N -0.876 119.287 120.200 -0.063 0.000 2.478 166 E HA 0.010 4.359 4.350 -0.002 0.000 0.194 166 E C 1.042 177.638 176.600 -0.008 0.000 1.045 166 E CA 0.609 56.993 56.400 -0.026 0.000 0.868 166 E CB 0.100 29.790 29.700 -0.017 0.000 0.885 166 E HN 0.230 nan 8.360 nan 0.000 0.505 167 V N -2.075 117.815 119.914 -0.040 0.000 2.838 167 V HA 0.341 4.461 4.120 -0.002 0.000 0.363 167 V C 1.340 177.410 176.094 -0.040 0.000 1.324 167 V CA -0.522 61.776 62.300 -0.003 0.000 1.220 167 V CB 0.372 32.204 31.823 0.016 0.000 1.328 167 V HN -0.091 nan 8.190 nan 0.000 0.595 168 R N 0.197 120.637 120.500 -0.099 0.000 2.091 168 R HA -0.021 4.318 4.340 -0.002 0.000 0.238 168 R C 0.243 176.403 176.300 -0.233 0.000 1.136 168 R CA 1.383 57.357 56.100 -0.209 0.000 0.959 168 R CB -0.205 29.898 30.300 -0.329 0.000 0.856 168 R HN 0.700 nan 8.270 nan 0.000 0.437 169 H N 0.279 119.365 119.070 0.027 0.000 2.505 169 H HA 0.151 4.706 4.556 -0.002 0.000 0.351 169 H C 0.011 175.383 175.328 0.073 0.000 1.151 169 H CA -0.477 55.600 56.048 0.047 0.000 1.339 169 H CB 1.007 30.796 29.762 0.045 0.000 1.483 169 H HN -0.126 nan 8.280 nan 0.000 0.558 170 K N 1.615 122.151 120.400 0.226 0.000 2.527 170 K HA -0.169 4.151 4.320 -0.002 0.000 0.278 170 K C -0.331 176.387 176.600 0.196 0.000 0.981 170 K CA 0.323 56.721 56.287 0.184 0.000 1.009 170 K CB 0.189 32.796 32.500 0.178 0.000 0.895 170 K HN 0.786 nan 8.250 nan 0.000 0.493 171 D N 0.810 121.352 120.400 0.236 0.000 3.079 171 D HA -0.157 4.482 4.640 -0.002 0.000 0.214 171 D C -0.195 176.261 176.300 0.261 0.000 1.145 171 D CA 1.727 55.912 54.000 0.308 0.000 0.958 171 D CB -1.458 39.469 40.800 0.212 0.000 1.117 171 D HN 0.814 nan 8.370 nan 0.000 0.416 172 T N -1.542 113.154 114.554 0.236 0.000 2.934 172 T HA 0.595 4.944 4.350 -0.002 0.000 0.283 172 T C 0.156 174.986 174.700 0.217 0.000 1.005 172 T CA -0.714 61.489 62.100 0.171 0.000 1.041 172 T CB 3.031 71.984 68.868 0.142 0.000 1.042 172 T HN 0.174 nan 8.240 nan 0.000 0.505 173 Q N 0.400 120.278 119.800 0.130 0.000 2.565 173 Q HA 0.776 5.115 4.340 -0.002 0.000 0.294 173 Q C -1.854 174.189 176.000 0.071 0.000 1.005 173 Q CA -1.148 54.748 55.803 0.155 0.000 0.771 173 Q CB 1.903 30.677 28.738 0.059 0.000 1.486 173 Q HN 0.698 nan 8.270 nan 0.000 0.422 174 V N -0.541 119.434 119.914 0.101 0.000 3.012 174 V HA 0.761 4.880 4.120 -0.002 0.000 0.307 174 V C -1.095 175.045 176.094 0.078 0.000 1.166 174 V CA -0.183 62.149 62.300 0.053 0.000 0.974 174 V CB 2.022 33.864 31.823 0.032 0.000 1.040 174 V HN 1.133 nan 8.190 nan 0.000 0.428 175 A N 7.263 130.108 122.820 0.041 0.000 2.462 175 A HA 0.658 4.977 4.320 -0.002 0.000 0.243 175 A C -0.123 177.482 177.584 0.035 0.000 1.076 175 A CA 0.041 52.107 52.037 0.049 0.000 0.773 175 A CB 0.205 19.218 19.000 0.022 0.000 1.010 175 A HN 0.793 nan 8.150 nan 0.000 0.493 176 M N 1.663 121.275 119.600 0.020 0.000 2.528 176 M HA 0.435 4.914 4.480 -0.002 0.000 0.321 176 M C 0.724 177.031 176.300 0.013 0.000 1.153 176 M CA -0.307 54.986 55.300 -0.012 0.000 0.951 176 M CB 1.522 34.061 32.600 -0.101 0.000 1.705 176 M HN 0.873 nan 8.290 nan 0.000 0.451 177 G N 2.221 111.053 108.800 0.053 0.000 2.543 177 G HA2 0.650 4.609 3.960 -0.002 0.000 0.290 177 G HA3 0.650 4.609 3.960 -0.002 0.000 0.290 177 G C -2.591 172.378 174.900 0.116 0.000 1.310 177 G CA -0.949 44.198 45.100 0.078 0.000 1.025 177 G HN 0.434 nan 8.290 nan 0.000 0.502 178 P HA 0.193 nan 4.420 nan 0.000 0.267 178 P C -1.399 176.083 177.300 0.304 0.000 1.200 178 P CA 0.310 63.516 63.100 0.177 0.000 0.772 178 P CB 0.749 32.532 31.700 0.140 0.000 0.855 179 F N 1.599 121.655 119.950 0.177 0.000 2.630 179 F HA 0.226 4.752 4.527 -0.002 0.000 0.325 179 F C -1.202 174.811 175.800 0.356 0.000 1.184 179 F CA -0.805 57.345 58.000 0.250 0.000 1.011 179 F CB 1.659 40.823 39.000 0.274 0.000 1.268 179 F HN 0.122 nan 8.300 nan 0.000 0.480 180 D N 7.937 128.226 120.400 -0.184 0.000 2.396 180 D HA 0.375 5.014 4.640 -0.002 0.000 0.225 180 D C -2.075 174.097 176.300 -0.215 0.000 1.121 180 D CA -2.427 51.552 54.000 -0.035 0.000 0.853 180 D CB 2.118 42.904 40.800 -0.023 0.000 1.043 180 D HN 0.222 nan 8.370 nan 0.000 0.500 181 P HA -0.061 nan 4.420 nan 0.000 0.223 181 P C 1.164 178.446 177.300 -0.030 0.000 1.144 181 P CA 0.601 63.642 63.100 -0.099 0.000 0.783 181 P CB 0.373 31.803 31.700 -0.451 0.000 0.771 182 S N -1.511 114.282 115.700 0.154 0.000 2.442 182 S HA -0.145 4.324 4.470 -0.002 0.000 0.236 182 S C 1.702 176.317 174.600 0.025 0.000 1.007 182 S CA 0.910 59.187 58.200 0.128 0.000 0.965 182 S CB -1.161 62.097 63.200 0.098 0.000 0.773 182 S HN 0.298 nan 8.310 nan 0.000 0.504 183 C N 0.971 120.245 119.300 -0.043 0.000 2.437 183 C HA 0.144 4.603 4.460 -0.002 0.000 0.283 183 C C 1.879 176.935 174.990 0.110 0.000 1.424 183 C CA 0.320 59.327 59.018 -0.018 0.000 1.782 183 C CB -1.384 26.262 27.740 -0.157 0.000 1.833 183 C HN 0.537 nan 8.230 nan 0.000 0.532 184 L N -0.680 120.563 121.223 0.034 0.000 2.607 184 L HA 0.209 4.548 4.340 -0.002 0.000 0.228 184 L C 0.682 177.552 176.870 -0.000 0.000 1.123 184 L CA 0.189 55.022 54.840 -0.011 0.000 0.890 184 L CB -0.304 41.701 42.059 -0.090 0.000 1.103 184 L HN 0.353 nan 8.230 nan 0.000 0.468 185 M N 0.657 120.276 119.600 0.033 0.000 2.444 185 M HA 0.391 4.870 4.480 -0.002 0.000 0.319 185 M C -2.229 174.102 176.300 0.051 0.000 1.183 185 M CA -1.748 53.567 55.300 0.025 0.000 1.032 185 M CB 1.363 33.972 32.600 0.014 0.000 1.569 185 M HN -0.271 nan 8.290 nan 0.000 0.468 186 P HA 0.172 nan 4.420 nan 0.000 0.276 186 P C -0.412 176.897 177.300 0.016 0.000 1.244 186 P CA -0.135 62.986 63.100 0.035 0.000 0.801 186 P CB 0.803 32.516 31.700 0.023 0.000 1.006 187 A N 1.584 124.410 122.820 0.010 0.000 1.898 187 A HA -0.091 4.228 4.320 -0.002 0.000 0.216 187 A C 1.351 178.926 177.584 -0.014 0.000 1.181 187 A CA 1.056 53.091 52.037 -0.003 0.000 0.620 187 A CB -1.046 17.951 19.000 -0.006 0.000 0.819 187 A HN 0.694 nan 8.150 nan 0.000 0.442 188 C N 1.304 120.590 119.300 -0.023 0.000 2.576 188 C HA 0.491 4.950 4.460 -0.002 0.000 0.401 188 C C 1.140 176.106 174.990 -0.039 0.000 1.314 188 C CA -0.686 58.305 59.018 -0.045 0.000 1.855 188 C CB -0.583 27.112 27.740 -0.075 0.000 2.537 188 C HN 0.451 nan 8.230 nan 0.000 0.578 189 R N 3.070 123.557 120.500 -0.022 0.000 2.507 189 R HA 0.193 4.533 4.340 -0.002 0.000 0.298 189 R C -0.126 176.223 176.300 0.081 0.000 0.999 189 R CA -0.202 55.912 56.100 0.024 0.000 1.082 189 R CB -0.448 29.873 30.300 0.036 0.000 1.246 189 R HN 0.762 nan 8.270 nan 0.000 0.553 190 D N 1.792 122.155 120.400 -0.062 0.000 2.472 190 D HA 0.038 4.678 4.640 -0.002 0.000 0.237 190 D C 0.288 176.533 176.300 -0.091 0.000 1.141 190 D CA 0.839 54.741 54.000 -0.163 0.000 0.875 190 D CB 0.393 40.833 40.800 -0.599 0.000 1.192 190 D HN 0.135 nan 8.370 nan 0.000 0.450 191 Y N -1.622 118.658 120.300 -0.034 0.000 2.705 191 Y HA 0.628 5.177 4.550 -0.002 0.000 0.332 191 Y C -1.467 174.486 175.900 0.088 0.000 1.221 191 Y CA -1.453 56.635 58.100 -0.021 0.000 1.059 191 Y CB 1.074 39.565 38.460 0.051 0.000 1.298 191 Y HN 0.243 nan 8.280 nan 0.000 0.459 192 W N 0.698 122.289 121.300 0.484 0.000 2.689 192 W HA 0.620 5.280 4.660 -0.000 0.000 0.340 192 W C -0.840 175.949 176.519 0.450 0.000 1.060 192 W CA -0.766 56.783 57.345 0.341 0.000 1.218 192 W CB 2.345 31.988 29.460 0.306 0.000 1.410 192 W HN 0.703 nan 8.180 nan 0.000 0.528 193 T N 2.571 117.480 114.554 0.592 0.000 2.912 193 T HA 0.661 5.010 4.350 -0.002 0.000 0.299 193 T C -1.666 173.295 174.700 0.435 0.000 1.052 193 T CA -0.240 62.141 62.100 0.468 0.000 0.996 193 T CB 1.229 70.329 68.868 0.387 0.000 1.070 193 T HN 0.333 nan 8.240 nan 0.000 0.465 194 Y N 2.241 122.685 120.300 0.240 0.000 2.592 194 Y HA 0.748 5.298 4.550 -0.001 0.000 0.334 194 Y C -3.210 172.822 175.900 0.221 0.000 1.136 194 Y CA -2.492 55.720 58.100 0.188 0.000 1.042 194 Y CB 0.960 39.511 38.460 0.152 0.000 1.325 194 Y HN 0.378 nan 8.280 nan 0.000 0.457 195 P HA 0.425 nan 4.420 nan 0.000 0.282 195 P C -0.425 176.955 177.300 0.133 0.000 1.262 195 P CA 0.523 63.665 63.100 0.070 0.000 0.773 195 P CB 1.737 33.506 31.700 0.115 0.000 0.879 196 G N 2.000 110.869 108.800 0.114 0.000 3.085 196 G HA2 0.660 4.619 3.960 -0.002 0.000 0.264 196 G HA3 0.660 4.619 3.960 -0.002 0.000 0.264 196 G C -0.873 174.197 174.900 0.283 0.000 1.206 196 G CA -0.386 44.898 45.100 0.306 0.000 0.809 196 G HN 0.629 nan 8.290 nan 0.000 0.592 197 S N -1.597 114.348 115.700 0.409 0.000 2.806 197 S HA 0.736 5.205 4.470 -0.002 0.000 0.306 197 S C -0.549 174.264 174.600 0.354 0.000 1.167 197 S CA -0.782 57.583 58.200 0.274 0.000 0.847 197 S CB 0.969 64.277 63.200 0.180 0.000 1.216 197 S HN 0.583 nan 8.310 nan 0.000 0.532 198 L N 1.235 122.574 121.223 0.193 0.000 2.436 198 L HA 0.353 4.692 4.340 -0.002 0.000 0.265 198 L C 1.424 178.421 176.870 0.211 0.000 1.168 198 L CA -0.162 54.790 54.840 0.187 0.000 0.815 198 L CB 0.863 42.972 42.059 0.083 0.000 1.109 198 L HN 1.079 nan 8.230 nan 0.000 0.462 199 T N -3.757 110.947 114.554 0.249 0.000 3.145 199 T HA 0.129 4.478 4.350 -0.002 0.000 0.255 199 T C 0.388 175.148 174.700 0.099 0.000 1.039 199 T CA -0.074 62.133 62.100 0.180 0.000 0.928 199 T CB -0.295 68.696 68.868 0.204 0.000 1.029 199 T HN 0.736 nan 8.240 nan 0.000 0.554 200 T N -1.299 113.280 114.554 0.041 0.000 2.901 200 T HA 0.650 4.999 4.350 -0.002 0.000 0.293 200 T C -3.388 171.259 174.700 -0.089 0.000 1.084 200 T CA -2.368 59.663 62.100 -0.115 0.000 1.008 200 T CB 1.511 70.250 68.868 -0.215 0.000 1.170 200 T HN -0.242 nan 8.240 nan 0.000 0.509 201 P HA 0.136 nan 4.420 nan 0.000 0.265 201 P C -1.615 175.648 177.300 -0.063 0.000 1.187 201 P CA -0.879 62.170 63.100 -0.086 0.000 0.766 201 P CB 0.050 31.689 31.700 -0.103 0.000 0.820 202 P HA 0.134 nan 4.420 nan 0.000 0.255 202 P C 0.011 177.302 177.300 -0.015 0.000 1.301 202 P CA 0.132 63.214 63.100 -0.031 0.000 0.817 202 P CB -0.018 31.666 31.700 -0.026 0.000 1.259 203 L N -2.516 118.704 121.223 -0.004 0.000 3.717 203 L HA -0.222 4.117 4.340 -0.002 0.000 0.414 203 L C 0.587 177.478 176.870 0.034 0.000 1.228 203 L CA 0.058 54.912 54.840 0.023 0.000 0.918 203 L CB -2.493 39.575 42.059 0.015 0.000 1.865 203 L HN 0.117 nan 8.230 nan 0.000 0.922 204 A N 0.481 123.314 122.820 0.022 0.000 2.477 204 A HA 0.283 4.602 4.320 -0.002 0.000 0.246 204 A C 1.063 178.672 177.584 0.042 0.000 1.078 204 A CA 0.026 52.075 52.037 0.020 0.000 0.770 204 A CB 0.101 19.098 19.000 -0.006 0.000 1.011 204 A HN 0.428 nan 8.150 nan 0.000 0.494 205 E N 2.078 122.307 120.200 0.049 0.000 2.392 205 E HA 0.073 4.422 4.350 -0.002 0.000 0.307 205 E C 0.422 177.053 176.600 0.051 0.000 1.505 205 E CA 0.414 56.856 56.400 0.070 0.000 1.716 205 E CB -0.185 29.560 29.700 0.076 0.000 1.450 205 E HN 0.716 nan 8.360 nan 0.000 0.484 206 S N -1.055 114.660 115.700 0.025 0.000 2.568 206 S HA 0.150 4.619 4.470 -0.002 0.000 0.232 206 S C 0.456 175.042 174.600 -0.023 0.000 0.975 206 S CA -0.506 57.696 58.200 0.002 0.000 0.949 206 S CB 0.353 63.527 63.200 -0.043 0.000 0.829 206 S HN 0.022 nan 8.310 nan 0.000 0.479 207 V N 2.024 121.904 119.914 -0.056 0.000 2.435 207 V HA 0.450 4.569 4.120 -0.002 0.000 0.290 207 V C -0.076 175.878 176.094 -0.232 0.000 1.030 207 V CA -0.487 61.682 62.300 -0.219 0.000 0.881 207 V CB 1.542 33.084 31.823 -0.468 0.000 0.983 207 V HN 0.303 nan 8.190 nan 0.000 0.445 208 T N 4.575 118.953 114.554 -0.293 0.000 2.762 208 T HA 0.305 4.654 4.350 -0.002 0.000 0.303 208 T C -0.500 173.978 174.700 -0.370 0.000 0.977 208 T CA -0.061 61.891 62.100 -0.247 0.000 0.961 208 T CB 0.022 68.752 68.868 -0.229 0.000 0.944 208 T HN 0.561 nan 8.240 nan 0.000 0.481 209 W N 3.487 124.561 121.300 -0.376 0.000 2.261 209 W HA 0.560 5.219 4.660 -0.001 0.000 0.323 209 W C 0.146 176.545 176.519 -0.200 0.000 1.243 209 W CA -0.712 56.415 57.345 -0.363 0.000 1.210 209 W CB 0.574 29.646 29.460 -0.647 0.000 1.149 209 W HN 0.441 nan 8.180 nan 0.000 0.562 210 I N 4.317 124.958 120.570 0.118 0.000 2.521 210 I HA 0.154 4.323 4.170 -0.002 0.000 0.277 210 I C -0.939 175.274 176.117 0.161 0.000 1.054 210 I CA -0.759 60.575 61.300 0.056 0.000 1.117 210 I CB 0.862 38.697 38.000 -0.275 0.000 1.217 210 I HN -0.084 nan 8.210 nan 0.000 0.469 211 V N 6.098 126.202 119.914 0.318 0.000 2.350 211 V HA 0.262 4.382 4.120 -0.002 0.000 0.276 211 V C 0.219 176.535 176.094 0.369 0.000 1.028 211 V CA -0.597 61.850 62.300 0.246 0.000 0.860 211 V CB 1.372 33.303 31.823 0.181 0.000 0.990 211 V HN 0.650 nan 8.190 nan 0.000 0.453 212 Q N 3.309 123.212 119.800 0.171 0.000 2.313 212 Q HA 0.141 4.480 4.340 -0.002 0.000 0.266 212 Q C 1.110 177.231 176.000 0.202 0.000 0.989 212 Q CA -0.145 55.745 55.803 0.145 0.000 0.890 212 Q CB 1.354 30.121 28.738 0.049 0.000 1.200 212 Q HN 0.649 nan 8.270 nan 0.000 0.396 213 K N 1.764 122.142 120.400 -0.037 0.000 2.148 213 K HA -0.048 4.271 4.320 -0.002 0.000 0.204 213 K C -0.047 176.616 176.600 0.105 0.000 1.050 213 K CA 0.889 57.114 56.287 -0.102 0.000 0.942 213 K CB 0.356 32.374 32.500 -0.803 0.000 0.724 213 K HN 0.492 nan 8.250 nan 0.000 0.446 214 T N 5.023 119.585 114.554 0.013 0.000 2.723 214 T HA 0.219 4.568 4.350 -0.002 0.000 0.297 214 T C -2.485 172.258 174.700 0.072 0.000 0.925 214 T CA -1.480 60.640 62.100 0.033 0.000 1.030 214 T CB 1.365 70.219 68.868 -0.022 0.000 0.905 214 T HN 0.220 nan 8.240 nan 0.000 0.502 215 P HA 0.221 nan 4.420 nan 0.000 0.272 215 P C -0.691 176.641 177.300 0.053 0.000 1.230 215 P CA -0.394 62.716 63.100 0.016 0.000 0.788 215 P CB 0.738 32.375 31.700 -0.105 0.000 0.949 216 V N 2.294 122.247 119.914 0.064 0.000 2.459 216 V HA 0.184 4.304 4.120 -0.002 0.000 0.295 216 V C 0.589 176.754 176.094 0.119 0.000 1.029 216 V CA -0.545 61.816 62.300 0.100 0.000 0.874 216 V CB 1.160 33.038 31.823 0.092 0.000 0.985 216 V HN 0.500 nan 8.190 nan 0.000 0.438 217 E N 2.974 123.260 120.200 0.143 0.000 2.338 217 E HA 0.476 4.825 4.350 -0.002 0.000 0.272 217 E C -0.569 176.121 176.600 0.150 0.000 1.029 217 E CA -0.168 56.307 56.400 0.125 0.000 0.872 217 E CB 1.702 31.459 29.700 0.095 0.000 1.015 217 E HN 0.604 nan 8.360 nan 0.000 0.417 218 V N -0.162 119.798 119.914 0.077 0.000 3.007 218 V HA 0.576 4.695 4.120 -0.002 0.000 0.311 218 V C -0.078 176.015 176.094 -0.002 0.000 1.120 218 V CA -1.065 61.253 62.300 0.030 0.000 0.980 218 V CB 1.782 33.572 31.823 -0.056 0.000 1.033 218 V HN 0.707 nan 8.190 nan 0.000 0.429 219 S N 2.100 117.798 115.700 -0.002 0.000 2.603 219 S HA 0.501 4.970 4.470 -0.002 0.000 0.268 219 S C -1.690 172.876 174.600 -0.058 0.000 1.317 219 S CA -0.558 57.649 58.200 0.012 0.000 1.012 219 S CB 1.026 64.284 63.200 0.097 0.000 0.926 219 S HN 0.706 nan 8.310 nan 0.000 0.539 220 P HA -0.099 nan 4.420 nan 0.000 0.216 220 P C 1.688 178.916 177.300 -0.120 0.000 1.150 220 P CA 1.673 64.720 63.100 -0.088 0.000 0.837 220 P CB -0.164 31.503 31.700 -0.056 0.000 0.786 221 S N -1.277 114.373 115.700 -0.082 0.000 2.453 221 S HA -0.140 4.329 4.470 -0.002 0.000 0.231 221 S C 1.959 176.481 174.600 -0.130 0.000 1.005 221 S CA 0.694 58.840 58.200 -0.090 0.000 0.949 221 S CB -1.025 62.146 63.200 -0.049 0.000 0.774 221 S HN 0.215 nan 8.310 nan 0.000 0.510 222 Q N 0.915 120.630 119.800 -0.142 0.000 2.046 222 Q HA 0.101 4.440 4.340 -0.002 0.000 0.200 222 Q C 2.236 177.942 176.000 -0.491 0.000 0.975 222 Q CA 1.333 57.008 55.803 -0.213 0.000 0.836 222 Q CB -0.398 28.236 28.738 -0.174 0.000 0.896 222 Q HN 0.521 nan 8.270 nan 0.000 0.428 223 L N 0.800 121.666 121.223 -0.596 0.000 2.083 223 L HA -0.172 4.168 4.340 -0.002 0.000 0.209 223 L C 2.666 179.180 176.870 -0.593 0.000 1.083 223 L CA 1.318 55.618 54.840 -0.901 0.000 0.752 223 L CB -0.585 41.127 42.059 -0.578 0.000 0.899 223 L HN 0.315 nan 8.230 nan 0.000 0.433 224 S N -0.878 114.620 115.700 -0.338 0.000 2.399 224 S HA -0.204 4.265 4.470 -0.002 0.000 0.231 224 S C 2.001 176.482 174.600 -0.200 0.000 1.022 224 S CA 0.876 58.943 58.200 -0.222 0.000 0.983 224 S CB -0.255 62.857 63.200 -0.146 0.000 0.803 224 S HN 0.249 nan 8.310 nan 0.000 0.480 225 M N 0.621 120.099 119.600 -0.202 0.000 2.213 225 M HA 0.099 4.578 4.480 -0.002 0.000 0.263 225 M C 1.598 177.805 176.300 -0.154 0.000 1.062 225 M CA 0.915 56.124 55.300 -0.151 0.000 1.105 225 M CB -1.443 31.081 32.600 -0.127 0.000 1.385 225 M HN 0.290 nan 8.290 nan 0.000 0.417 226 F N 0.880 120.486 119.950 -0.573 0.000 2.161 226 F HA -0.175 4.351 4.527 -0.002 0.000 0.300 226 F C 2.233 177.621 175.800 -0.686 0.000 1.089 226 F CA 1.227 58.660 58.000 -0.945 0.000 1.282 226 F CB -0.975 37.071 39.000 -1.591 0.000 1.010 226 F HN 0.235 nan 8.300 nan 0.000 0.485 227 R N -0.274 120.092 120.500 -0.222 0.000 2.323 227 R HA -0.010 4.329 4.340 -0.002 0.000 0.198 227 R C 1.583 177.875 176.300 -0.013 0.000 0.988 227 R CA 1.167 57.273 56.100 0.010 0.000 1.041 227 R CB -0.811 29.498 30.300 0.015 0.000 0.926 227 R HN 0.354 nan 8.270 nan 0.000 0.476 228 T N -2.281 112.227 114.554 -0.076 0.000 3.081 228 T HA 0.200 4.549 4.350 -0.002 0.000 0.250 228 T C 0.912 175.554 174.700 -0.097 0.000 1.100 228 T CA -0.116 61.933 62.100 -0.084 0.000 1.038 228 T CB 0.094 68.899 68.868 -0.105 0.000 0.962 228 T HN -0.017 nan 8.240 nan 0.000 0.516 229 L N 1.097 122.275 121.223 -0.076 0.000 2.466 229 L HA 0.547 4.887 4.340 -0.002 0.000 0.257 229 L C -0.063 176.740 176.870 -0.110 0.000 1.189 229 L CA -0.901 53.892 54.840 -0.079 0.000 0.813 229 L CB 0.682 42.747 42.059 0.009 0.000 1.118 229 L HN 0.147 nan 8.230 nan 0.000 0.471 230 L N -0.068 121.079 121.223 -0.128 0.000 2.370 230 L HA 0.325 4.664 4.340 -0.002 0.000 0.266 230 L C -0.054 176.789 176.870 -0.045 0.000 1.002 230 L CA -0.555 54.216 54.840 -0.117 0.000 0.818 230 L CB 2.001 44.024 42.059 -0.060 0.000 1.325 230 L HN 0.386 nan 8.230 nan 0.000 0.418 231 F N -0.482 119.501 119.950 0.055 0.000 2.416 231 F HA -0.018 4.508 4.527 -0.001 0.000 0.296 231 F C 1.748 177.591 175.800 0.073 0.000 1.099 231 F CA -0.040 57.991 58.000 0.052 0.000 1.427 231 F CB -0.085 38.940 39.000 0.042 0.000 1.079 231 F HN 0.492 nan 8.300 nan 0.000 0.536 232 S N -0.260 115.604 115.700 0.272 0.000 2.603 232 S HA 0.599 5.068 4.470 -0.002 0.000 0.268 232 S C 0.447 175.187 174.600 0.234 0.000 1.317 232 S CA -0.371 57.958 58.200 0.215 0.000 1.012 232 S CB 1.244 64.557 63.200 0.189 0.000 0.926 232 S HN 0.189 nan 8.310 nan 0.000 0.539 233 G N 0.291 109.198 108.800 0.178 0.000 2.531 233 G HA2 0.487 4.446 3.960 -0.002 0.000 0.313 233 G HA3 0.487 4.446 3.960 -0.002 0.000 0.313 233 G C -0.518 174.386 174.900 0.005 0.000 1.238 233 G CA -1.367 43.817 45.100 0.139 0.000 0.994 233 G HN 0.774 nan 8.290 nan 0.000 0.493 234 R N -0.696 119.650 120.500 -0.256 0.000 2.585 234 R HA 0.326 4.665 4.340 -0.002 0.000 0.275 234 R C 1.351 177.522 176.300 -0.216 0.000 1.018 234 R CA 1.218 56.989 56.100 -0.548 0.000 1.072 234 R CB 0.381 30.425 30.300 -0.426 0.000 0.953 234 R HN 1.132 nan 8.270 nan 0.000 0.419 235 G N 1.505 110.202 108.800 -0.172 0.000 2.205 235 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.261 235 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.261 235 G C -0.016 174.875 174.900 -0.014 0.000 0.980 235 G CA 0.265 45.327 45.100 -0.064 0.000 0.632 235 G HN 0.626 nan 8.290 nan 0.000 0.533 236 E N 0.396 120.600 120.200 0.008 0.000 2.250 236 E HA 0.472 4.821 4.350 -0.002 0.000 0.265 236 E C 0.084 176.725 176.600 0.069 0.000 1.033 236 E CA -0.787 55.639 56.400 0.043 0.000 0.888 236 E CB 1.245 30.981 29.700 0.060 0.000 1.151 236 E HN 0.360 nan 8.360 nan 0.000 0.412 237 E N 1.695 121.934 120.200 0.065 0.000 2.415 237 E HA -0.063 4.286 4.350 -0.002 0.000 0.263 237 E C -0.582 176.074 176.600 0.093 0.000 0.995 237 E CA -0.024 56.418 56.400 0.069 0.000 0.915 237 E CB 0.534 30.268 29.700 0.057 0.000 0.951 237 E HN 0.270 nan 8.360 nan 0.000 0.449 238 E N 3.283 123.540 120.200 0.095 0.000 2.452 238 E HA -0.066 4.283 4.350 -0.002 0.000 0.261 238 E C -0.587 176.074 176.600 0.102 0.000 0.987 238 E CA 0.475 56.935 56.400 0.100 0.000 0.926 238 E CB 0.548 30.291 29.700 0.071 0.000 0.934 238 E HN 0.333 nan 8.360 nan 0.000 0.452 239 D N 2.845 123.320 120.400 0.126 0.000 2.389 239 D HA 0.136 4.775 4.640 -0.002 0.000 0.256 239 D C -0.960 175.428 176.300 0.147 0.000 1.239 239 D CA -0.665 53.441 54.000 0.178 0.000 0.925 239 D CB 1.019 41.966 40.800 0.246 0.000 1.145 239 D HN 0.033 nan 8.370 nan 0.000 0.542 240 V N 4.426 124.390 119.914 0.083 0.000 2.617 240 V HA -0.027 4.092 4.120 -0.002 0.000 0.304 240 V C 1.223 177.152 176.094 -0.275 0.000 1.040 240 V CA 0.310 62.590 62.300 -0.034 0.000 1.149 240 V CB 0.689 32.527 31.823 0.025 0.000 0.914 240 V HN 0.617 nan 8.190 nan 0.000 0.487 241 M N 7.995 127.261 119.600 -0.557 0.000 2.557 241 M HA 0.451 4.930 4.480 -0.002 0.000 0.328 241 M C -0.711 175.357 176.300 -0.386 0.000 1.423 241 M CA -0.126 54.451 55.300 -1.204 0.000 1.418 241 M CB -0.098 32.006 32.600 -0.827 0.000 1.381 241 M HN 0.672 nan 8.290 nan 0.000 0.467 242 V N 1.880 121.628 119.914 -0.277 0.000 3.147 242 V HA 0.584 4.703 4.120 -0.002 0.000 0.306 242 V C -0.269 175.856 176.094 0.052 0.000 1.209 242 V CA -1.102 61.189 62.300 -0.016 0.000 1.023 242 V CB 1.953 33.889 31.823 0.189 0.000 1.059 242 V HN 0.840 nan 8.190 nan 0.000 0.435 243 N N 1.784 120.548 118.700 0.107 0.000 2.754 243 N HA -0.158 4.581 4.740 -0.002 0.000 0.248 243 N C -0.004 175.502 175.510 -0.007 0.000 1.093 243 N CA 1.236 54.460 53.050 0.290 0.000 0.699 243 N CB -1.274 37.401 38.487 0.314 0.000 1.016 243 N HN 1.158 nan 8.380 nan 0.000 0.552 244 N N 0.277 118.880 118.700 -0.162 0.000 3.331 244 N HA 0.139 4.878 4.740 -0.002 0.000 0.303 244 N C -0.358 175.147 175.510 -0.009 0.000 1.326 244 N CA -0.352 52.469 53.050 -0.382 0.000 1.207 244 N CB -0.588 37.322 38.487 -0.961 0.000 1.477 244 N HN 0.508 nan 8.380 nan 0.000 0.541 245 Y N -2.042 118.332 120.300 0.124 0.000 2.553 245 Y HA 0.606 5.155 4.550 -0.002 0.000 0.347 245 Y C -0.375 175.604 175.900 0.130 0.000 1.019 245 Y CA -1.619 56.569 58.100 0.147 0.000 1.032 245 Y CB 1.284 39.813 38.460 0.115 0.000 1.284 245 Y HN 0.049 nan 8.280 nan 0.000 0.466 246 R N 3.764 124.378 120.500 0.189 0.000 2.428 246 R HA 0.516 4.855 4.340 -0.002 0.000 0.294 246 R C -2.618 173.779 176.300 0.162 0.000 1.000 246 R CA -2.164 53.986 56.100 0.083 0.000 0.960 246 R CB 1.160 31.493 30.300 0.055 0.000 1.076 246 R HN 0.635 nan 8.270 nan 0.000 0.475 247 P HA -0.025 nan 4.420 nan 0.000 0.270 247 P C -0.334 176.984 177.300 0.030 0.000 1.223 247 P CA 0.005 63.167 63.100 0.104 0.000 0.785 247 P CB 0.631 32.354 31.700 0.038 0.000 0.923 248 L N 1.724 122.950 121.223 0.005 0.000 2.485 248 L HA 0.030 4.369 4.340 -0.002 0.000 0.275 248 L C 1.182 178.020 176.870 -0.053 0.000 1.207 248 L CA 0.411 55.219 54.840 -0.052 0.000 0.855 248 L CB -0.210 41.814 42.059 -0.058 0.000 1.114 248 L HN 0.322 nan 8.230 nan 0.000 0.485 249 Q N 3.442 123.196 119.800 -0.076 0.000 2.348 249 Q HA 0.484 4.823 4.340 -0.002 0.000 0.271 249 Q C -2.320 173.639 176.000 -0.067 0.000 1.067 249 Q CA -2.012 53.758 55.803 -0.056 0.000 0.839 249 Q CB 1.697 30.411 28.738 -0.039 0.000 1.354 249 Q HN 0.348 nan 8.270 nan 0.000 0.447 250 P HA 0.026 nan 4.420 nan 0.000 0.271 250 P C 0.552 177.818 177.300 -0.057 0.000 1.216 250 P CA -0.289 62.781 63.100 -0.051 0.000 0.776 250 P CB 0.977 32.658 31.700 -0.032 0.000 0.881 251 L N 3.487 124.662 121.223 -0.081 0.000 2.141 251 L HA -0.118 4.221 4.340 -0.002 0.000 0.209 251 L C 1.300 178.151 176.870 -0.032 0.000 1.094 251 L CA 1.553 56.340 54.840 -0.089 0.000 0.763 251 L CB -0.598 41.390 42.059 -0.119 0.000 0.908 251 L HN 0.459 nan 8.230 nan 0.000 0.437 252 R N 0.060 120.545 120.500 -0.025 0.000 4.026 252 R HA -0.235 4.104 4.340 -0.002 0.000 0.338 252 R C 0.974 177.271 176.300 -0.005 0.000 0.241 252 R CA 1.582 57.677 56.100 -0.007 0.000 1.115 252 R CB -2.238 28.068 30.300 0.009 0.000 1.047 252 R HN 0.608 nan 8.270 nan 0.000 0.539 253 D N 2.335 122.740 120.400 0.008 0.000 2.342 253 D HA 0.076 4.715 4.640 -0.002 0.000 0.221 253 D C 0.222 176.535 176.300 0.022 0.000 1.101 253 D CA -0.035 53.971 54.000 0.009 0.000 0.837 253 D CB 0.000 40.807 40.800 0.011 0.000 0.938 253 D HN 0.216 nan 8.370 nan 0.000 0.508 254 R N 1.220 121.741 120.500 0.035 0.000 2.694 254 R HA 0.153 4.492 4.340 -0.002 0.000 0.268 254 R C 0.589 176.922 176.300 0.055 0.000 1.061 254 R CA -0.127 56.013 56.100 0.067 0.000 1.133 254 R CB 0.715 31.086 30.300 0.118 0.000 1.020 254 R HN 0.170 nan 8.270 nan 0.000 0.475 255 K N 2.155 122.601 120.400 0.076 0.000 2.262 255 K HA 0.220 4.540 4.320 -0.002 0.000 0.282 255 K C -0.759 175.903 176.600 0.103 0.000 1.066 255 K CA -0.617 55.707 56.287 0.061 0.000 0.901 255 K CB 0.870 33.400 32.500 0.050 0.000 1.089 255 K HN 0.219 nan 8.250 nan 0.000 0.476 256 L N 4.165 125.427 121.223 0.065 0.000 2.255 256 L HA 0.335 4.675 4.340 -0.002 0.000 0.289 256 L C -0.800 176.133 176.870 0.104 0.000 1.046 256 L CA -0.209 54.692 54.840 0.101 0.000 0.816 256 L CB 0.590 42.647 42.059 -0.003 0.000 1.197 256 L HN 0.642 nan 8.230 nan 0.000 0.427 257 R N 2.754 123.349 120.500 0.158 0.000 2.604 257 R HA 0.696 5.035 4.340 -0.002 0.000 0.287 257 R C -0.428 175.939 176.300 0.112 0.000 0.970 257 R CA -0.574 55.580 56.100 0.089 0.000 0.946 257 R CB 1.754 32.084 30.300 0.050 0.000 1.127 257 R HN 0.773 nan 8.270 nan 0.000 0.473 258 S N -0.527 115.138 115.700 -0.059 0.000 2.537 258 S HA 0.169 4.639 4.470 -0.002 0.000 0.301 258 S C 0.686 175.080 174.600 -0.343 0.000 1.092 258 S CA -0.743 57.259 58.200 -0.331 0.000 1.048 258 S CB 1.902 64.604 63.200 -0.830 0.000 1.053 258 S HN 0.655 nan 8.310 nan 0.000 0.501 259 S N 0.505 115.932 115.700 -0.454 0.000 2.575 259 S HA 0.281 4.751 4.470 -0.002 0.000 0.215 259 S C 0.063 174.708 174.600 0.076 0.000 0.966 259 S CA -0.674 57.319 58.200 -0.345 0.000 0.911 259 S CB -0.965 61.686 63.200 -0.915 0.000 0.780 259 S HN 0.842 nan 8.310 nan 0.000 0.514 260 F N 0.006 119.935 119.950 -0.035 0.000 2.563 260 F HA 0.718 5.244 4.527 -0.001 0.000 0.316 260 F C -0.204 175.414 175.800 -0.304 0.000 1.076 260 F CA -1.872 56.059 58.000 -0.114 0.000 0.921 260 F CB 0.915 39.794 39.000 -0.201 0.000 1.209 260 F HN -0.285 nan 8.300 nan 0.000 0.462 261 R N 2.578 122.694 120.500 -0.639 0.000 2.585 261 R HA 0.332 4.671 4.340 -0.002 0.000 0.275 261 R C -0.389 175.782 176.300 -0.214 0.000 1.018 261 R CA -0.168 55.461 56.100 -0.785 0.000 1.072 261 R CB 0.270 30.214 30.300 -0.593 0.000 0.953 261 R HN 0.667 nan 8.270 nan 0.000 0.419 262 L N 0.000 121.137 121.223 -0.144 0.000 2.949 262 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 262 L CA 0.000 54.908 54.840 0.114 0.000 0.813 262 L CB 0.000 42.123 42.059 0.106 0.000 0.961 262 L HN 0.000 nan 8.230 nan 0.000 0.502