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 2wdi_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.327 177.300 0.045 0.000 1.155 2 P CA 0.000 63.126 63.100 0.043 0.000 0.800 2 P CB 0.000 31.721 31.700 0.036 0.000 0.726 3 L N 0.246 121.503 121.223 0.057 0.000 4.937 3 L HA -0.156 4.184 4.340 0.000 0.000 0.422 3 L C -1.065 175.835 176.870 0.050 0.000 1.059 3 L CA 2.089 56.967 54.840 0.063 0.000 1.111 3 L CB -1.218 40.874 42.059 0.055 0.000 2.033 3 L HN 0.609 nan 8.230 nan 0.000 0.708 4 D N -1.338 119.083 120.400 0.036 0.000 2.769 4 D HA 0.632 5.272 4.640 0.000 0.000 0.219 4 D C -0.302 175.999 176.300 0.001 0.000 1.245 4 D CA 0.232 54.236 54.000 0.006 0.000 0.801 4 D CB 1.849 42.659 40.800 0.016 0.000 1.598 4 D HN 0.587 nan 8.370 nan 0.000 0.485 5 V N -2.063 117.827 119.914 -0.040 0.000 3.121 5 V HA 0.827 4.947 4.120 0.000 0.000 0.308 5 V C 1.282 177.348 176.094 -0.046 0.000 1.492 5 V CA -0.206 62.085 62.300 -0.015 0.000 1.034 5 V CB 0.533 32.377 31.823 0.034 0.000 1.066 5 V HN 0.767 nan 8.190 nan 0.000 0.472 6 A N -0.367 122.449 122.820 -0.006 0.000 1.841 6 A HA -0.001 4.319 4.320 0.000 0.000 0.216 6 A C 1.920 179.479 177.584 -0.041 0.000 1.199 6 A CA 2.286 54.320 52.037 -0.005 0.000 0.621 6 A CB -1.011 18.008 19.000 0.032 0.000 0.835 6 A HN 0.958 nan 8.150 nan 0.000 0.445 7 L N -0.748 120.473 121.223 -0.004 0.000 2.127 7 L HA -0.244 4.096 4.340 0.000 0.000 0.211 7 L C 2.689 179.303 176.870 -0.428 0.000 1.089 7 L CA 1.671 56.500 54.840 -0.018 0.000 0.757 7 L CB -0.356 41.880 42.059 0.294 0.000 0.899 7 L HN 0.461 nan 8.230 nan 0.000 0.434 8 K N -0.473 119.532 120.400 -0.658 0.000 1.991 8 K HA -0.213 4.107 4.320 0.000 0.000 0.212 8 K C 2.190 178.440 176.600 -0.584 0.000 1.049 8 K CA 1.468 57.136 56.287 -1.033 0.000 0.932 8 K CB -0.075 32.032 32.500 -0.656 0.000 0.717 8 K HN 0.289 nan 8.250 nan 0.000 0.441 9 R N 0.907 121.266 120.500 -0.236 0.000 2.147 9 R HA -0.180 4.160 4.340 0.000 0.000 0.225 9 R C 2.268 178.541 176.300 -0.045 0.000 1.120 9 R CA 1.567 57.634 56.100 -0.055 0.000 0.891 9 R CB -0.565 29.723 30.300 -0.019 0.000 0.822 9 R HN -0.019 nan 8.270 nan 0.000 0.433 10 K N 0.187 120.567 120.400 -0.033 0.000 2.137 10 K HA -0.280 4.040 4.320 0.000 0.000 0.216 10 K C 1.910 178.523 176.600 0.022 0.000 1.052 10 K CA 2.030 58.323 56.287 0.010 0.000 0.939 10 K CB -0.856 31.669 32.500 0.042 0.000 0.724 10 K HN 0.304 nan 8.250 nan 0.000 0.465 11 Y N -0.498 119.704 120.300 -0.162 0.000 2.070 11 Y HA -0.261 4.289 4.550 0.000 0.000 0.279 11 Y C 1.989 177.874 175.900 -0.024 0.000 1.134 11 Y CA 2.018 60.035 58.100 -0.138 0.000 1.113 11 Y CB -0.775 37.468 38.460 -0.361 0.000 0.981 11 Y HN 0.233 nan 8.280 nan 0.000 0.487 12 Y N 0.789 121.040 120.300 -0.083 0.000 2.207 12 Y HA -0.220 4.330 4.550 0.000 0.000 0.287 12 Y C 1.137 176.949 175.900 -0.147 0.000 1.156 12 Y CA 0.965 58.978 58.100 -0.145 0.000 1.182 12 Y CB -0.179 38.258 38.460 -0.039 0.000 0.979 12 Y HN 0.325 nan 8.280 nan 0.000 0.521 13 E N 0.343 120.581 120.200 0.063 0.000 3.312 13 E HA 0.210 4.560 4.350 0.000 0.000 0.215 13 E C 0.006 176.602 176.600 -0.006 0.000 1.160 13 E CA -0.011 56.398 56.400 0.015 0.000 1.267 13 E CB 0.757 30.472 29.700 0.025 0.000 1.361 13 E HN 0.512 nan 8.360 nan 0.000 0.433 14 E N 0.070 120.252 120.200 -0.031 0.000 2.001 14 E HA -0.158 4.192 4.350 0.000 0.000 0.272 14 E C 0.789 177.369 176.600 -0.034 0.000 1.061 14 E CA 0.658 57.046 56.400 -0.020 0.000 1.976 14 E CB -0.592 29.110 29.700 0.004 0.000 3.203 14 E HN 0.133 nan 8.360 nan 0.000 1.063 15 V N 2.979 122.865 119.914 -0.046 0.000 2.270 15 V HA -0.130 3.990 4.120 0.000 0.000 0.245 15 V C 2.527 178.545 176.094 -0.126 0.000 1.043 15 V CA 2.044 64.323 62.300 -0.035 0.000 1.014 15 V CB -0.808 31.039 31.823 0.039 0.000 0.645 15 V HN 0.266 nan 8.190 nan 0.000 0.447 16 R N 0.653 120.922 120.500 -0.385 0.000 2.134 16 R HA -0.177 4.163 4.340 0.000 0.000 0.248 16 R C 0.234 176.448 176.300 -0.143 0.000 1.143 16 R CA 2.737 58.555 56.100 -0.470 0.000 0.957 16 R CB -1.728 28.230 30.300 -0.569 0.000 0.867 16 R HN 0.514 nan 8.270 nan 0.000 0.441 17 P HA -0.031 nan 4.420 nan 0.000 0.216 17 P C 0.973 178.281 177.300 0.013 0.000 1.151 17 P CA 0.805 63.889 63.100 -0.026 0.000 0.863 17 P CB -0.050 31.626 31.700 -0.039 0.000 0.790 18 E N 0.816 121.020 120.200 0.006 0.000 2.169 18 E HA -0.188 4.162 4.350 0.000 0.000 0.202 18 E C 2.074 178.705 176.600 0.051 0.000 1.016 18 E CA 1.398 57.807 56.400 0.016 0.000 0.817 18 E CB -1.284 28.427 29.700 0.018 0.000 0.736 18 E HN 0.193 nan 8.360 nan 0.000 0.462 19 L N -0.217 121.082 121.223 0.127 0.000 2.156 19 L HA -0.067 4.273 4.340 0.000 0.000 0.208 19 L C 2.434 179.443 176.870 0.232 0.000 1.095 19 L CA 0.826 55.833 54.840 0.279 0.000 0.770 19 L CB -0.392 41.906 42.059 0.398 0.000 0.914 19 L HN 0.192 nan 8.230 nan 0.000 0.439 20 I N -0.358 120.324 120.570 0.188 0.000 2.361 20 I HA -0.242 3.928 4.170 0.000 0.000 0.251 20 I C 2.787 178.912 176.117 0.014 0.000 1.133 20 I CA 0.900 62.283 61.300 0.139 0.000 1.413 20 I CB -0.472 37.586 38.000 0.097 0.000 1.073 20 I HN 0.292 nan 8.210 nan 0.000 0.424 21 R N 1.874 122.372 120.500 -0.003 0.000 2.148 21 R HA -0.044 4.296 4.340 0.000 0.000 0.223 21 R C 2.081 178.313 176.300 -0.114 0.000 1.088 21 R CA 1.203 57.273 56.100 -0.050 0.000 0.985 21 R CB -0.076 30.200 30.300 -0.040 0.000 0.880 21 R HN 0.369 nan 8.270 nan 0.000 0.451 22 R N -1.072 119.334 120.500 -0.158 0.000 2.055 22 R HA 0.076 4.416 4.340 0.000 0.000 0.221 22 R C 1.853 177.831 176.300 -0.537 0.000 1.154 22 R CA 1.221 57.090 56.100 -0.385 0.000 0.975 22 R CB -0.181 29.785 30.300 -0.558 0.000 0.869 22 R HN 0.148 nan 8.270 nan 0.000 0.437 23 F N 0.117 119.879 119.950 -0.314 0.000 2.749 23 F HA 0.331 4.858 4.527 0.000 0.000 0.300 23 F C 1.015 176.557 175.800 -0.431 0.000 1.103 23 F CA 0.234 57.987 58.000 -0.412 0.000 1.342 23 F CB 0.253 38.872 39.000 -0.634 0.000 1.098 23 F HN 0.193 nan 8.300 nan 0.000 0.586 24 G N 0.724 109.397 108.800 -0.213 0.000 2.392 24 G HA2 -0.308 3.652 3.960 0.000 0.000 0.290 24 G HA3 -0.308 3.652 3.960 0.000 0.000 0.290 24 G C -0.124 174.721 174.900 -0.092 0.000 1.032 24 G CA -0.415 44.611 45.100 -0.122 0.000 1.269 24 G HN 0.193 nan 8.290 nan 0.000 0.511 25 Y N -0.354 119.996 120.300 0.083 0.000 2.390 25 Y HA 0.401 4.951 4.550 0.000 0.000 0.428 25 Y C 1.734 177.650 175.900 0.027 0.000 1.338 25 Y CA 0.482 58.615 58.100 0.055 0.000 1.977 25 Y CB 0.171 38.657 38.460 0.043 0.000 1.730 25 Y HN 0.438 nan 8.280 nan 0.000 0.674 26 Q N -1.360 118.580 119.800 0.233 0.000 1.618 26 Q HA 0.116 4.456 4.340 0.000 0.000 0.147 26 Q C 0.674 176.704 176.000 0.049 0.000 0.403 26 Q CA -0.191 55.677 55.803 0.109 0.000 0.687 26 Q CB -0.482 28.316 28.738 0.100 0.000 0.812 26 Q HN 0.512 nan 8.270 nan 0.000 0.189 27 N N 2.196 120.925 118.700 0.048 0.000 2.668 27 N HA 0.005 4.745 4.740 0.000 0.000 0.201 27 N C 1.034 176.475 175.510 -0.115 0.000 1.408 27 N CA 0.642 53.701 53.050 0.015 0.000 0.905 27 N CB 0.075 38.625 38.487 0.104 0.000 1.093 27 N HN 0.207 nan 8.380 nan 0.000 0.453 28 V N -1.261 118.563 119.914 -0.150 0.000 0.565 28 V HA -0.407 3.713 4.120 0.000 0.000 0.092 28 V C 1.470 177.400 176.094 -0.274 0.000 1.978 28 V CA 2.246 64.358 62.300 -0.314 0.000 3.460 28 V CB -1.571 29.875 31.823 -0.628 0.000 0.751 28 V HN 0.530 nan 8.190 nan 0.000 0.781 29 W N 1.093 122.385 121.300 -0.014 0.000 2.424 29 W HA -0.060 4.600 4.660 0.000 0.000 0.264 29 W C 2.119 178.586 176.519 -0.087 0.000 1.229 29 W CA 1.220 58.550 57.345 -0.025 0.000 1.208 29 W CB -0.180 29.277 29.460 -0.005 0.000 1.127 29 W HN 0.588 nan 8.180 nan 0.000 0.588 30 E N 0.658 120.882 120.200 0.041 0.000 2.511 30 E HA -0.038 4.312 4.350 0.000 0.000 0.196 30 E C 0.494 176.786 176.600 -0.513 0.000 1.066 30 E CA -0.042 56.309 56.400 -0.081 0.000 0.871 30 E CB 0.157 29.875 29.700 0.030 0.000 0.863 30 E HN -0.006 nan 8.360 nan 0.000 0.520 31 V N 0.982 120.578 119.914 -0.530 0.000 2.966 31 V HA 0.354 4.474 4.120 0.000 0.000 0.317 31 V C -2.335 173.552 176.094 -0.344 0.000 1.070 31 V CA -2.477 59.308 62.300 -0.858 0.000 1.008 31 V CB 1.762 33.353 31.823 -0.387 0.000 1.070 31 V HN 0.080 nan 8.190 nan 0.000 0.457 32 P HA 0.506 nan 4.420 nan 0.000 0.274 32 P C -1.249 176.145 177.300 0.156 0.000 1.237 32 P CA -0.159 62.935 63.100 -0.010 0.000 0.793 32 P CB 0.620 32.336 31.700 0.027 0.000 0.977 33 R N 0.077 120.641 120.500 0.106 0.000 2.762 33 R HA 0.551 4.891 4.340 0.000 0.000 0.271 33 R C -1.249 175.020 176.300 -0.052 0.000 1.038 33 R CA -0.828 55.309 56.100 0.061 0.000 0.906 33 R CB 0.874 31.252 30.300 0.130 0.000 1.259 33 R HN 0.254 nan 8.270 nan 0.000 0.457 34 L N 2.010 123.145 121.223 -0.147 0.000 2.324 34 L HA 0.349 4.689 4.340 0.000 0.000 0.274 34 L C 0.740 177.500 176.870 -0.183 0.000 1.012 34 L CA -0.212 54.489 54.840 -0.231 0.000 0.859 34 L CB 1.521 43.271 42.059 -0.516 0.000 1.224 34 L HN 0.712 nan 8.230 nan 0.000 0.429 35 E N 3.046 123.179 120.200 -0.111 0.000 2.006 35 E HA -0.106 4.244 4.350 0.000 0.000 0.192 35 E C 0.113 176.647 176.600 -0.111 0.000 0.993 35 E CA 1.247 57.598 56.400 -0.082 0.000 0.808 35 E CB 0.343 30.011 29.700 -0.053 0.000 0.764 35 E HN 0.539 nan 8.360 nan 0.000 0.449 36 K N -1.255 119.076 120.400 -0.115 0.000 2.587 36 K HA 0.430 4.750 4.320 0.000 0.000 0.276 36 K C -1.416 175.124 176.600 -0.100 0.000 0.956 36 K CA -0.640 55.577 56.287 -0.117 0.000 0.857 36 K CB 1.982 34.432 32.500 -0.084 0.000 1.431 36 K HN -0.159 nan 8.250 nan 0.000 0.420 37 V N 2.199 122.056 119.914 -0.095 0.000 2.305 37 V HA 0.213 4.333 4.120 0.000 0.000 0.275 37 V C -0.769 175.286 176.094 -0.066 0.000 1.020 37 V CA -0.751 61.524 62.300 -0.042 0.000 0.811 37 V CB 1.416 33.251 31.823 0.019 0.000 1.031 37 V HN 0.567 nan 8.190 nan 0.000 0.439 38 V N 6.535 126.414 119.914 -0.057 0.000 2.385 38 V HA 0.425 4.545 4.120 0.000 0.000 0.269 38 V C -0.033 176.018 176.094 -0.073 0.000 1.043 38 V CA -0.358 61.896 62.300 -0.077 0.000 0.906 38 V CB 1.459 33.244 31.823 -0.063 0.000 0.995 38 V HN 0.681 nan 8.190 nan 0.000 0.467 39 I N 6.274 126.775 120.570 -0.116 0.000 2.412 39 I HA 0.603 4.773 4.170 0.000 0.000 0.296 39 I C -0.356 175.702 176.117 -0.097 0.000 0.987 39 I CA 0.022 61.259 61.300 -0.106 0.000 1.180 39 I CB 1.396 39.280 38.000 -0.192 0.000 1.340 39 I HN 0.800 nan 8.210 nan 0.000 0.455 40 N N 5.699 124.360 118.700 -0.065 0.000 2.525 40 N HA 0.432 5.172 4.740 0.000 0.000 0.270 40 N C -1.895 173.589 175.510 -0.043 0.000 1.321 40 N CA -0.576 52.439 53.050 -0.058 0.000 0.797 40 N CB 2.151 40.606 38.487 -0.052 0.000 1.529 40 N HN 0.698 nan 8.380 nan 0.000 0.491 41 Q N 0.102 119.877 119.800 -0.041 0.000 2.323 41 Q HA 0.374 4.714 4.340 0.000 0.000 0.271 41 Q C 0.463 176.444 176.000 -0.031 0.000 1.048 41 Q CA -0.897 54.887 55.803 -0.031 0.000 0.792 41 Q CB 2.315 31.037 28.738 -0.028 0.000 1.280 41 Q HN 0.877 nan 8.270 nan 0.000 0.441 42 G N 2.288 111.069 108.800 -0.032 0.000 2.499 42 G HA2 0.017 3.977 3.960 0.000 0.000 0.213 42 G HA3 0.017 3.977 3.960 0.000 0.000 0.213 42 G C 0.711 175.592 174.900 -0.033 0.000 1.230 42 G CA 0.372 45.450 45.100 -0.036 0.000 0.813 42 G HN 0.473 nan 8.290 nan 0.000 0.542 43 L N -0.825 120.378 121.223 -0.032 0.000 6.453 43 L HA -0.213 4.127 4.340 0.000 0.000 0.053 43 L C 1.922 178.773 176.870 -0.031 0.000 2.386 43 L CA 2.477 57.302 54.840 -0.025 0.000 1.514 43 L CB -1.960 40.090 42.059 -0.015 0.000 2.896 43 L HN 1.515 nan 8.230 nan 0.000 1.076 44 G N -1.589 107.205 108.800 -0.011 0.000 2.672 44 G HA2 -0.116 3.844 3.960 0.000 0.000 0.197 44 G HA3 -0.116 3.844 3.960 0.000 0.000 0.197 44 G C 0.086 175.010 174.900 0.040 0.000 0.995 44 G CA 0.223 45.327 45.100 0.006 0.000 0.754 44 G HN 0.489 nan 8.290 nan 0.000 0.505 45 E N 1.351 121.566 120.200 0.025 0.000 1.774 45 E HA 0.535 4.885 4.350 0.000 0.000 0.265 45 E C 0.776 177.390 176.600 0.023 0.000 1.207 45 E CA 0.731 57.148 56.400 0.029 0.000 1.054 45 E CB 0.458 30.168 29.700 0.016 0.000 1.074 45 E HN 0.883 nan 8.360 nan 0.000 0.433 46 A N 3.338 126.176 122.820 0.031 0.000 2.502 46 A HA 0.072 4.392 4.320 0.000 0.000 0.253 46 A C 0.800 178.398 177.584 0.024 0.000 0.938 46 A CA -0.423 51.627 52.037 0.022 0.000 1.086 46 A CB 0.363 19.373 19.000 0.018 0.000 1.176 46 A HN 0.093 nan 8.150 nan 0.000 0.499 47 K N 1.157 121.576 120.400 0.031 0.000 3.063 47 K HA 0.262 4.582 4.320 0.000 0.000 0.353 47 K C 0.550 177.156 176.600 0.010 0.000 1.008 47 K CA 0.227 56.528 56.287 0.024 0.000 1.228 47 K CB -0.422 32.095 32.500 0.029 0.000 1.165 47 K HN 0.527 nan 8.250 nan 0.000 0.495 48 E N 0.876 121.077 120.200 0.002 0.000 3.136 48 E HA -0.000 4.350 4.350 0.000 0.000 0.271 48 E C -0.400 176.200 176.600 -0.000 0.000 1.454 48 E CA -0.223 56.176 56.400 -0.003 0.000 1.194 48 E CB -0.069 29.626 29.700 -0.009 0.000 1.175 48 E HN 0.479 nan 8.360 nan 0.000 0.726 49 D N -0.451 119.947 120.400 -0.003 0.000 2.735 49 D HA -0.243 4.397 4.640 0.000 0.000 0.235 49 D C -0.903 175.396 176.300 -0.002 0.000 1.175 49 D CA 0.852 54.851 54.000 -0.003 0.000 0.683 49 D CB -1.402 39.397 40.800 -0.002 0.000 1.008 49 D HN 0.944 nan 8.370 nan 0.000 0.416 50 A N 1.708 124.527 122.820 -0.003 0.000 1.797 50 A HA -0.257 4.063 4.320 0.000 0.000 0.241 50 A C 0.642 178.225 177.584 -0.002 0.000 1.262 50 A CA 0.974 53.010 52.037 -0.003 0.000 0.738 50 A CB -0.255 18.743 19.000 -0.004 0.000 1.189 50 A HN 0.402 nan 8.150 nan 0.000 0.272 51 R N 2.252 122.752 120.500 -0.000 0.000 3.688 51 R HA 0.132 4.473 4.340 0.000 0.000 0.194 51 R C 1.451 177.750 176.300 -0.002 0.000 1.677 51 R CA -0.295 55.806 56.100 0.001 0.000 1.351 51 R CB -0.549 29.754 30.300 0.006 0.000 1.338 51 R HN 0.728 nan 8.270 nan 0.000 0.731 52 I N 0.770 121.338 120.570 -0.004 0.000 2.054 52 I HA -0.248 3.922 4.170 0.000 0.000 0.231 52 I C 1.304 177.417 176.117 -0.007 0.000 1.052 52 I CA 0.724 62.020 61.300 -0.006 0.000 1.320 52 I CB -0.561 37.435 38.000 -0.007 0.000 1.063 52 I HN 0.336 nan 8.210 nan 0.000 0.393 53 L N 1.410 122.629 121.223 -0.007 0.000 3.677 53 L HA -0.202 4.138 4.340 0.000 0.000 0.464 53 L C 1.122 177.985 176.870 -0.012 0.000 1.278 53 L CA 0.563 55.398 54.840 -0.008 0.000 0.806 53 L CB -1.653 40.403 42.059 -0.006 0.000 1.610 53 L HN 0.500 nan 8.230 nan 0.000 0.867 54 E N -0.923 119.269 120.200 -0.013 0.000 2.415 54 E HA 0.036 4.386 4.350 0.000 0.000 0.197 54 E C 1.757 178.347 176.600 -0.017 0.000 1.007 54 E CA -0.085 56.305 56.400 -0.016 0.000 0.890 54 E CB 0.446 30.137 29.700 -0.015 0.000 0.891 54 E HN 0.369 nan 8.360 nan 0.000 0.496 55 K N 1.542 121.934 120.400 -0.014 0.000 1.975 55 K HA -0.106 4.214 4.320 0.000 0.000 0.225 55 K C 1.921 178.513 176.600 -0.014 0.000 1.050 55 K CA 1.574 57.854 56.287 -0.012 0.000 0.992 55 K CB -0.529 31.965 32.500 -0.010 0.000 0.738 55 K HN 0.109 nan 8.250 nan 0.000 0.446 56 A N 0.617 123.430 122.820 -0.012 0.000 2.186 56 A HA -0.101 4.219 4.320 0.000 0.000 0.219 56 A C 2.116 179.684 177.584 -0.027 0.000 1.159 56 A CA 2.034 54.063 52.037 -0.014 0.000 0.680 56 A CB -0.423 18.572 19.000 -0.010 0.000 0.787 56 A HN 0.479 nan 8.150 nan 0.000 0.467 57 A N 0.202 123.006 122.820 -0.028 0.000 1.850 57 A HA -0.029 4.291 4.320 0.000 0.000 0.212 57 A C 2.138 179.696 177.584 -0.043 0.000 1.208 57 A CA 1.370 53.385 52.037 -0.036 0.000 0.609 57 A CB -0.545 18.437 19.000 -0.030 0.000 0.860 57 A HN 0.668 nan 8.150 nan 0.000 0.448 58 Q N -0.353 119.426 119.800 -0.034 0.000 2.187 58 Q HA -0.016 4.324 4.340 0.000 0.000 0.199 58 Q C 1.797 177.777 176.000 -0.035 0.000 0.957 58 Q CA 1.421 57.204 55.803 -0.034 0.000 0.857 58 Q CB -0.408 28.316 28.738 -0.024 0.000 0.929 58 Q HN 0.721 nan 8.270 nan 0.000 0.453 59 E N 0.800 120.984 120.200 -0.027 0.000 2.033 59 E HA -0.237 4.113 4.350 0.000 0.000 0.199 59 E C 1.968 178.544 176.600 -0.041 0.000 1.011 59 E CA 1.405 57.793 56.400 -0.019 0.000 0.815 59 E CB -0.191 29.506 29.700 -0.005 0.000 0.755 59 E HN 0.426 nan 8.360 nan 0.000 0.451 60 L N 1.271 122.459 121.223 -0.058 0.000 2.010 60 L HA -0.244 4.096 4.340 0.000 0.000 0.219 60 L C 2.415 179.202 176.870 -0.138 0.000 1.077 60 L CA 2.534 57.309 54.840 -0.108 0.000 0.773 60 L CB -1.631 40.365 42.059 -0.105 0.000 0.892 60 L HN 0.285 nan 8.230 nan 0.000 0.436 61 A N -0.804 121.953 122.820 -0.106 0.000 2.148 61 A HA -0.215 4.105 4.320 0.000 0.000 0.222 61 A C 2.097 179.629 177.584 -0.087 0.000 1.161 61 A CA 1.750 53.726 52.037 -0.102 0.000 0.662 61 A CB -0.528 18.429 19.000 -0.072 0.000 0.799 61 A HN 0.518 nan 8.150 nan 0.000 0.466 62 L N -0.507 120.675 121.223 -0.069 0.000 2.162 62 L HA -0.010 4.330 4.340 0.000 0.000 0.205 62 L C 2.392 179.235 176.870 -0.046 0.000 1.086 62 L CA 1.489 56.305 54.840 -0.039 0.000 0.778 62 L CB -0.547 41.505 42.059 -0.011 0.000 0.928 62 L HN 0.662 nan 8.230 nan 0.000 0.446 63 I N -4.728 115.780 120.570 -0.105 0.000 2.761 63 I HA -0.093 4.077 4.170 0.000 0.000 0.261 63 I C 2.180 178.200 176.117 -0.161 0.000 1.198 63 I CA 1.518 62.729 61.300 -0.147 0.000 1.482 63 I CB -0.409 37.334 38.000 -0.428 0.000 1.100 63 I HN 0.206 nan 8.210 nan 0.000 0.445 64 T N 0.024 114.434 114.554 -0.240 0.000 3.156 64 T HA 0.401 4.751 4.350 0.000 0.000 0.236 64 T C 1.348 175.959 174.700 -0.148 0.000 0.978 64 T CA 1.048 62.968 62.100 -0.301 0.000 1.240 64 T CB -0.193 68.434 68.868 -0.401 0.000 0.951 64 T HN 0.703 nan 8.240 nan 0.000 0.420 65 G N 1.487 110.216 108.800 -0.119 0.000 2.237 65 G HA2 -0.063 3.897 3.960 0.000 0.000 0.153 65 G HA3 -0.063 3.897 3.960 0.000 0.000 0.153 65 G C -0.357 174.498 174.900 -0.074 0.000 1.039 65 G CA -0.069 44.990 45.100 -0.069 0.000 0.719 65 G HN 0.706 nan 8.290 nan 0.000 0.491 66 Q N -0.543 119.200 119.800 -0.095 0.000 2.364 66 Q HA 0.268 4.608 4.340 0.000 0.000 0.251 66 Q C -0.484 175.465 176.000 -0.086 0.000 0.927 66 Q CA -0.934 54.818 55.803 -0.085 0.000 0.924 66 Q CB 1.739 30.418 28.738 -0.098 0.000 1.419 66 Q HN 0.333 nan 8.270 nan 0.000 0.427 67 K N 2.597 122.958 120.400 -0.065 0.000 2.484 67 K HA 0.129 4.449 4.320 0.000 0.000 0.280 67 K C -2.356 174.204 176.600 -0.067 0.000 1.013 67 K CA -0.540 55.711 56.287 -0.059 0.000 1.029 67 K CB -0.070 32.403 32.500 -0.044 0.000 0.902 67 K HN 0.187 nan 8.250 nan 0.000 0.481 68 P HA 0.161 nan 4.420 nan 0.000 0.281 68 P C -1.051 176.215 177.300 -0.057 0.000 1.264 68 P CA -0.613 62.443 63.100 -0.073 0.000 0.824 68 P CB 1.071 32.722 31.700 -0.081 0.000 1.092 69 A N 0.732 123.519 122.820 -0.056 0.000 2.346 69 A HA 0.446 4.766 4.320 0.000 0.000 0.252 69 A C -0.139 177.421 177.584 -0.040 0.000 1.089 69 A CA -0.229 51.781 52.037 -0.045 0.000 0.797 69 A CB -0.114 18.860 19.000 -0.044 0.000 1.047 69 A HN 0.402 nan 8.150 nan 0.000 0.494 70 V N 0.344 120.239 119.914 -0.032 0.000 2.266 70 V HA 0.406 4.526 4.120 0.000 0.000 0.266 70 V C 0.269 176.349 176.094 -0.024 0.000 1.036 70 V CA -0.114 62.169 62.300 -0.027 0.000 0.828 70 V CB -0.540 31.269 31.823 -0.023 0.000 1.081 70 V HN 0.956 nan 8.190 nan 0.000 0.449 71 T N 1.784 116.322 114.554 -0.025 0.000 2.919 71 T HA 0.585 4.936 4.350 0.000 0.000 0.302 71 T C 0.113 174.803 174.700 -0.017 0.000 1.031 71 T CA -0.387 61.699 62.100 -0.022 0.000 1.127 71 T CB 1.082 69.935 68.868 -0.025 0.000 0.952 71 T HN 0.733 nan 8.240 nan 0.000 0.540 72 R N 1.101 121.593 120.500 -0.014 0.000 2.828 72 R HA 0.712 5.052 4.340 0.000 0.000 0.264 72 R C 0.373 176.669 176.300 -0.007 0.000 1.022 72 R CA -1.064 55.030 56.100 -0.009 0.000 1.021 72 R CB 1.217 31.513 30.300 -0.008 0.000 1.163 72 R HN 0.874 nan 8.270 nan 0.000 0.494 73 A N 1.316 124.135 122.820 -0.002 0.000 2.492 73 A HA 0.052 4.372 4.320 0.000 0.000 0.236 73 A C 0.217 177.800 177.584 -0.001 0.000 1.078 73 A CA 0.404 52.441 52.037 0.001 0.000 0.773 73 A CB 0.347 19.352 19.000 0.009 0.000 1.023 73 A HN 0.825 nan 8.150 nan 0.000 0.504 74 K N 0.662 121.061 120.400 -0.001 0.000 2.324 74 K HA 0.107 4.427 4.320 0.000 0.000 0.222 74 K C 0.497 177.098 176.600 0.001 0.000 1.107 74 K CA 0.289 56.575 56.287 -0.002 0.000 0.873 74 K CB -0.076 32.421 32.500 -0.004 0.000 1.270 74 K HN 0.670 nan 8.250 nan 0.000 0.456 75 K N 1.302 121.704 120.400 0.003 0.000 2.386 75 K HA 0.175 4.495 4.320 0.000 0.000 0.249 75 K C -0.207 176.398 176.600 0.009 0.000 1.055 75 K CA -0.229 56.061 56.287 0.005 0.000 0.930 75 K CB 0.747 33.251 32.500 0.006 0.000 1.230 75 K HN 0.120 nan 8.250 nan 0.000 0.507 76 S N 0.481 116.188 115.700 0.012 0.000 2.779 76 S HA 0.428 4.898 4.470 0.000 0.000 0.293 76 S C -0.762 173.851 174.600 0.021 0.000 1.150 76 S CA -0.975 57.235 58.200 0.016 0.000 1.057 76 S CB 0.522 63.729 63.200 0.011 0.000 1.021 76 S HN 0.287 nan 8.310 nan 0.000 0.485 77 I N 2.948 123.538 120.570 0.033 0.000 2.330 77 I HA 0.377 4.547 4.170 0.000 0.000 0.289 77 I C 1.475 177.621 176.117 0.049 0.000 1.001 77 I CA -0.474 60.851 61.300 0.041 0.000 1.193 77 I CB 1.142 39.174 38.000 0.052 0.000 1.345 77 I HN 0.833 nan 8.210 nan 0.000 0.461 78 S N 4.875 120.594 115.700 0.032 0.000 2.423 78 S HA -0.144 4.326 4.470 0.000 0.000 0.231 78 S C 1.348 175.965 174.600 0.027 0.000 1.014 78 S CA 1.351 59.562 58.200 0.018 0.000 0.965 78 S CB -0.185 63.019 63.200 0.006 0.000 0.785 78 S HN 0.706 nan 8.310 nan 0.000 0.495 79 N N 0.090 118.824 118.700 0.057 0.000 2.651 79 N HA 0.032 4.772 4.740 0.000 0.000 0.193 79 N C -0.592 175.028 175.510 0.184 0.000 1.149 79 N CA 0.710 53.814 53.050 0.090 0.000 0.933 79 N CB -0.102 38.442 38.487 0.095 0.000 0.974 79 N HN 0.424 nan 8.380 nan 0.000 0.448 80 F N -0.295 119.652 119.950 -0.004 0.000 3.692 80 F HA 0.139 4.666 4.527 0.000 0.000 0.410 80 F C 0.025 175.822 175.800 -0.005 0.000 1.124 80 F CA -0.857 57.140 58.000 -0.004 0.000 1.474 80 F CB 0.085 39.082 39.000 -0.004 0.000 2.346 80 F HN -0.229 nan 8.300 nan 0.000 0.789 81 K N 1.876 122.229 120.400 -0.077 0.000 2.363 81 K HA -0.264 4.056 4.320 0.000 0.000 0.105 81 K C -0.157 176.474 176.600 0.052 0.000 1.284 81 K CA 1.509 57.778 56.287 -0.030 0.000 0.668 81 K CB -0.859 31.598 32.500 -0.073 0.000 0.473 81 K HN 0.566 nan 8.250 nan 0.000 1.047 82 L N 1.989 123.244 121.223 0.053 0.000 4.305 82 L HA -0.272 4.068 4.340 0.000 0.000 0.522 82 L C 0.284 177.183 176.870 0.048 0.000 0.928 82 L CA 0.621 55.490 54.840 0.050 0.000 0.590 82 L CB -0.998 41.099 42.059 0.063 0.000 0.860 82 L HN 0.514 nan 8.230 nan 0.000 1.016 83 R N 2.311 122.829 120.500 0.029 0.000 2.764 83 R HA 0.743 5.083 4.340 0.000 0.000 0.270 83 R C 0.111 176.420 176.300 0.014 0.000 1.014 83 R CA -0.902 55.213 56.100 0.024 0.000 0.904 83 R CB 0.997 31.311 30.300 0.024 0.000 1.236 83 R HN 0.256 nan 8.270 nan 0.000 0.466 84 K N -1.370 119.036 120.400 0.011 0.000 6.211 84 K HA -0.223 4.097 4.320 0.000 0.000 0.464 84 K C 0.637 177.239 176.600 0.004 0.000 0.365 84 K CA 1.871 58.162 56.287 0.006 0.000 1.948 84 K CB -1.640 30.862 32.500 0.004 0.000 0.668 84 K HN 0.898 nan 8.250 nan 0.000 0.711 85 G N -1.398 107.404 108.800 0.004 0.000 3.265 85 G HA2 0.457 4.417 3.960 0.000 0.000 0.171 85 G HA3 0.457 4.417 3.960 0.000 0.000 0.171 85 G C 0.594 175.494 174.900 0.001 0.000 1.110 85 G CA 0.153 45.254 45.100 0.001 0.000 0.855 85 G HN 0.063 nan 8.290 nan 0.000 0.658 86 M N 0.589 120.189 119.600 -0.001 0.000 3.085 86 M HA -0.258 4.222 4.480 0.000 0.000 0.272 86 M C -0.683 175.617 176.300 -0.000 0.000 0.825 86 M CA 2.920 58.218 55.300 -0.002 0.000 0.945 86 M CB -2.255 30.344 32.600 -0.001 0.000 1.513 86 M HN 0.347 nan 8.290 nan 0.000 0.507 87 P HA -0.213 nan 4.420 nan 0.000 0.299 87 P C -0.466 176.836 177.300 0.003 0.000 1.968 87 P CA 1.205 64.310 63.100 0.008 0.000 1.764 87 P CB 0.021 31.729 31.700 0.014 0.000 0.240 88 I N -1.086 119.487 120.570 0.005 0.000 2.437 88 I HA 0.696 4.866 4.170 0.000 0.000 0.298 88 I C -0.007 176.103 176.117 -0.011 0.000 0.984 88 I CA -0.045 61.253 61.300 -0.003 0.000 1.214 88 I CB 1.050 39.051 38.000 0.001 0.000 1.365 88 I HN 0.474 nan 8.210 nan 0.000 0.469 89 G N 7.678 116.468 108.800 -0.017 0.000 1.834 89 G HA2 0.287 4.247 3.960 0.000 0.000 0.247 89 G HA3 0.287 4.247 3.960 0.000 0.000 0.247 89 G C -1.955 172.928 174.900 -0.028 0.000 1.691 89 G CA -0.824 44.262 45.100 -0.023 0.000 0.922 89 G HN 0.627 nan 8.290 nan 0.000 0.682 90 L N 3.100 124.303 121.223 -0.034 0.000 2.349 90 L HA 0.786 5.126 4.340 0.000 0.000 0.278 90 L C -0.089 176.750 176.870 -0.052 0.000 0.996 90 L CA -1.015 53.800 54.840 -0.042 0.000 0.825 90 L CB 2.028 44.062 42.059 -0.042 0.000 1.243 90 L HN 0.589 nan 8.230 nan 0.000 0.412 91 R N 3.340 123.805 120.500 -0.059 0.000 2.698 91 R HA 0.724 5.064 4.340 0.000 0.000 0.275 91 R C -2.353 173.897 176.300 -0.084 0.000 1.001 91 R CA -0.497 55.560 56.100 -0.071 0.000 0.896 91 R CB 2.554 32.818 30.300 -0.059 0.000 1.218 91 R HN 0.368 nan 8.270 nan 0.000 0.462 92 V N 2.423 122.273 119.914 -0.107 0.000 2.808 92 V HA 0.524 4.644 4.120 0.000 0.000 0.308 92 V C -1.063 174.952 176.094 -0.131 0.000 1.099 92 V CA -0.305 61.923 62.300 -0.120 0.000 0.920 92 V CB 2.553 34.288 31.823 -0.148 0.000 1.014 92 V HN 0.879 nan 8.190 nan 0.000 0.425 93 T N 7.940 122.429 114.554 -0.110 0.000 2.845 93 T HA 0.609 4.959 4.350 0.000 0.000 0.288 93 T C -0.434 174.195 174.700 -0.119 0.000 0.980 93 T CA -0.150 61.887 62.100 -0.105 0.000 1.071 93 T CB 0.689 69.511 68.868 -0.078 0.000 0.941 93 T HN 0.542 nan 8.240 nan 0.000 0.487 94 L N 4.218 125.363 121.223 -0.129 0.000 2.356 94 L HA 0.643 4.983 4.340 0.000 0.000 0.277 94 L C 0.092 176.894 176.870 -0.114 0.000 0.996 94 L CA -0.835 53.926 54.840 -0.131 0.000 0.822 94 L CB 1.708 43.664 42.059 -0.172 0.000 1.256 94 L HN 0.451 nan 8.230 nan 0.000 0.413 95 R N 3.440 123.885 120.500 -0.091 0.000 2.621 95 R HA 0.632 4.972 4.340 0.000 0.000 0.284 95 R C -0.895 175.376 176.300 -0.049 0.000 0.998 95 R CA -1.046 55.003 56.100 -0.084 0.000 0.895 95 R CB 2.562 32.831 30.300 -0.052 0.000 1.195 95 R HN 0.595 nan 8.270 nan 0.000 0.450 96 R N 0.968 121.433 120.500 -0.058 0.000 3.460 96 R HA -0.294 4.046 4.340 0.000 0.000 0.622 96 R C 0.019 176.409 176.300 0.151 0.000 0.241 96 R CA 0.702 56.857 56.100 0.093 0.000 1.913 96 R CB -0.719 29.659 30.300 0.131 0.000 0.884 96 R HN 0.878 nan 8.270 nan 0.000 0.616 97 D N 0.741 121.344 120.400 0.338 0.000 2.034 97 D HA -0.323 4.317 4.640 0.000 0.000 0.605 97 D C 1.762 178.179 176.300 0.196 0.000 0.732 97 D CA 2.754 56.925 54.000 0.286 0.000 1.697 97 D CB -0.557 40.343 40.800 0.167 0.000 0.219 97 D HN 0.567 nan 8.370 nan 0.000 0.339 98 R N 0.536 121.097 120.500 0.102 0.000 2.178 98 R HA -0.203 4.137 4.340 0.000 0.000 0.257 98 R C 2.387 178.723 176.300 0.059 0.000 1.163 98 R CA 1.925 58.059 56.100 0.056 0.000 0.981 98 R CB -1.234 29.066 30.300 -0.001 0.000 0.878 98 R HN 0.627 nan 8.270 nan 0.000 0.454 99 M N -0.689 118.923 119.600 0.019 0.000 2.081 99 M HA -0.116 4.364 4.480 0.000 0.000 0.261 99 M C 1.851 178.176 176.300 0.041 0.000 1.075 99 M CA 1.692 56.967 55.300 -0.042 0.000 1.133 99 M CB -0.332 32.120 32.600 -0.246 0.000 1.330 99 M HN 0.060 nan 8.290 nan 0.000 0.414 100 W N 1.312 122.659 121.300 0.079 0.000 2.318 100 W HA -0.236 4.424 4.660 0.000 0.000 0.313 100 W C 2.415 178.992 176.519 0.097 0.000 1.221 100 W CA 1.149 58.534 57.345 0.067 0.000 1.266 100 W CB -0.710 28.760 29.460 0.017 0.000 1.150 100 W HN 0.379 nan 8.180 nan 0.000 0.496 101 I N 0.114 120.881 120.570 0.328 0.000 2.530 101 I HA -0.278 3.892 4.170 0.000 0.000 0.257 101 I C 1.783 178.042 176.117 0.237 0.000 1.179 101 I CA 1.776 63.215 61.300 0.232 0.000 1.440 101 I CB -1.348 36.758 38.000 0.178 0.000 1.087 101 I HN 0.165 nan 8.210 nan 0.000 0.440 102 F N 1.573 121.573 119.950 0.083 0.000 2.074 102 F HA -0.099 4.428 4.527 0.000 0.000 0.290 102 F C 2.287 178.152 175.800 0.109 0.000 1.118 102 F CA 1.433 59.467 58.000 0.057 0.000 1.199 102 F CB -0.322 38.676 39.000 -0.003 0.000 1.012 102 F HN -0.022 nan 8.300 nan 0.000 0.472 103 L N 0.744 121.955 121.223 -0.020 0.000 2.089 103 L HA -0.288 4.052 4.340 0.000 0.000 0.213 103 L C 2.365 179.226 176.870 -0.016 0.000 1.079 103 L CA 1.957 56.748 54.840 -0.083 0.000 0.758 103 L CB -0.882 41.268 42.059 0.152 0.000 0.891 103 L HN 0.336 nan 8.230 nan 0.000 0.433 104 E N 0.477 120.729 120.200 0.087 0.000 2.085 104 E HA -0.244 4.106 4.350 0.000 0.000 0.194 104 E C 2.099 178.713 176.600 0.024 0.000 0.994 104 E CA 1.502 57.957 56.400 0.091 0.000 0.801 104 E CB 0.128 29.903 29.700 0.124 0.000 0.743 104 E HN 0.423 nan 8.360 nan 0.000 0.453 105 K N -0.135 120.264 120.400 -0.002 0.000 2.116 105 K HA -0.066 4.254 4.320 0.000 0.000 0.203 105 K C 2.170 178.717 176.600 -0.089 0.000 1.052 105 K CA 0.719 57.003 56.287 -0.004 0.000 0.952 105 K CB -0.151 32.393 32.500 0.073 0.000 0.729 105 K HN 0.143 nan 8.250 nan 0.000 0.446 106 L N 1.425 122.513 121.223 -0.224 0.000 2.261 106 L HA -0.103 4.237 4.340 0.000 0.000 0.216 106 L C 1.553 178.258 176.870 -0.274 0.000 1.114 106 L CA 1.558 56.203 54.840 -0.325 0.000 0.777 106 L CB -0.076 41.655 42.059 -0.547 0.000 0.910 106 L HN 0.117 nan 8.230 nan 0.000 0.440 107 L N -1.930 119.183 121.223 -0.183 0.000 2.575 107 L HA 0.178 4.518 4.340 0.000 0.000 0.228 107 L C 1.432 178.264 176.870 -0.064 0.000 1.075 107 L CA 0.089 54.840 54.840 -0.147 0.000 0.867 107 L CB -0.159 41.841 42.059 -0.099 0.000 1.097 107 L HN 0.197 nan 8.230 nan 0.000 0.485 108 N N -1.095 117.580 118.700 -0.043 0.000 2.454 108 N HA 0.019 4.759 4.740 0.000 0.000 0.177 108 N C 1.405 176.901 175.510 -0.024 0.000 1.049 108 N CA 0.586 53.626 53.050 -0.017 0.000 0.887 108 N CB 0.675 39.164 38.487 0.003 0.000 1.095 108 N HN -0.034 nan 8.380 nan 0.000 0.446 109 V N -0.382 119.507 119.914 -0.041 0.000 2.996 109 V HA 0.373 4.493 4.120 0.000 0.000 0.235 109 V C 1.866 177.896 176.094 -0.107 0.000 1.205 109 V CA 0.786 63.058 62.300 -0.046 0.000 1.225 109 V CB -0.695 31.121 31.823 -0.013 0.000 0.995 109 V HN 0.194 nan 8.190 nan 0.000 0.484 110 A N 1.097 123.815 122.820 -0.172 0.000 1.904 110 A HA -0.128 4.192 4.320 0.000 0.000 0.207 110 A C 2.111 179.498 177.584 -0.329 0.000 1.231 110 A CA 2.084 53.905 52.037 -0.359 0.000 0.655 110 A CB -1.021 17.680 19.000 -0.499 0.000 0.875 110 A HN 0.355 nan 8.150 nan 0.000 0.478 111 L N -0.100 120.924 121.223 -0.331 0.000 1.987 111 L HA -0.245 4.095 4.340 0.000 0.000 0.230 111 L C -0.092 176.783 176.870 0.008 0.000 1.089 111 L CA 2.564 57.206 54.840 -0.330 0.000 0.802 111 L CB -1.925 40.080 42.059 -0.090 0.000 0.905 111 L HN 0.273 nan 8.230 nan 0.000 0.441 112 P HA -0.182 nan 4.420 nan 0.000 0.218 112 P C 0.465 177.816 177.300 0.085 0.000 1.154 112 P CA 1.466 64.660 63.100 0.158 0.000 0.872 112 P CB 0.067 31.790 31.700 0.038 0.000 0.790 113 R N 0.163 120.597 120.500 -0.110 0.000 2.371 113 R HA 0.316 4.656 4.340 0.000 0.000 0.312 113 R C -0.486 175.752 176.300 -0.104 0.000 0.980 113 R CA -1.041 55.015 56.100 -0.072 0.000 0.867 113 R CB -0.168 30.106 30.300 -0.043 0.000 1.163 113 R HN 0.122 nan 8.270 nan 0.000 0.492 114 I N 5.196 125.688 120.570 -0.130 0.000 2.741 114 I HA -0.146 4.024 4.170 0.000 0.000 0.288 114 I C 1.740 177.809 176.117 -0.080 0.000 1.192 114 I CA 0.315 61.496 61.300 -0.197 0.000 1.426 114 I CB 0.540 38.280 38.000 -0.433 0.000 1.367 114 I HN 0.514 nan 8.210 nan 0.000 0.563 115 R N 3.588 124.032 120.500 -0.092 0.000 2.301 115 R HA -0.301 4.039 4.340 0.000 0.000 0.250 115 R C 0.554 176.847 176.300 -0.012 0.000 1.102 115 R CA 2.725 58.794 56.100 -0.052 0.000 0.933 115 R CB -0.327 29.942 30.300 -0.051 0.000 0.955 115 R HN 0.743 nan 8.270 nan 0.000 0.439 116 D N -3.835 116.577 120.400 0.020 0.000 3.163 116 D HA 0.222 4.862 4.640 0.000 0.000 0.228 116 D C -0.601 175.806 176.300 0.177 0.000 1.521 116 D CA 0.222 54.260 54.000 0.064 0.000 1.334 116 D CB 0.323 41.151 40.800 0.046 0.000 1.126 116 D HN -0.012 nan 8.370 nan 0.000 0.304 117 F N 0.692 120.613 119.950 -0.048 0.000 2.168 117 F HA -0.206 4.321 4.527 0.000 0.000 0.408 117 F C -0.612 175.165 175.800 -0.039 0.000 1.284 117 F CA 0.188 58.156 58.000 -0.054 0.000 1.258 117 F CB -0.009 38.945 39.000 -0.076 0.000 3.622 117 F HN 0.204 nan 8.300 nan 0.000 0.466 118 R N 2.411 122.983 120.500 0.119 0.000 2.452 118 R HA 0.472 4.812 4.340 0.000 0.000 0.361 118 R C 0.292 176.489 176.300 -0.172 0.000 0.918 118 R CA -0.015 55.997 56.100 -0.147 0.000 1.080 118 R CB 0.621 30.919 30.300 -0.004 0.000 1.471 118 R HN 1.762 nan 8.270 nan 0.000 0.633 119 G N 0.882 109.412 108.800 -0.449 0.000 2.566 119 G HA2 -0.156 3.804 3.960 0.000 0.000 0.599 119 G HA3 -0.156 3.804 3.960 0.000 0.000 0.599 119 G C -1.047 174.055 174.900 0.337 0.000 1.292 119 G CA -1.049 43.987 45.100 -0.107 0.000 0.922 119 G HN 0.030 nan 8.290 nan 0.000 0.514 120 L N 0.549 121.870 121.223 0.163 0.000 2.334 120 L HA 0.449 4.789 4.340 0.000 0.000 0.273 120 L C 0.822 177.901 176.870 0.347 0.000 1.013 120 L CA -1.171 53.787 54.840 0.198 0.000 0.816 120 L CB 1.744 43.810 42.059 0.011 0.000 1.278 120 L HN 0.750 nan 8.230 nan 0.000 0.431 121 N N 4.215 123.131 118.700 0.360 0.000 2.357 121 N HA -0.014 4.726 4.740 0.000 0.000 0.257 121 N C -1.970 173.909 175.510 0.615 0.000 1.250 121 N CA -0.529 52.753 53.050 0.386 0.000 0.862 121 N CB 1.074 39.729 38.487 0.280 0.000 1.066 121 N HN 0.391 nan 8.380 nan 0.000 0.468 122 P HA 0.212 nan 4.420 nan 0.000 0.249 122 P C -0.641 176.875 177.300 0.361 0.000 1.583 122 P CA 0.113 63.485 63.100 0.453 0.000 0.988 122 P CB 0.290 32.127 31.700 0.228 0.000 1.530 123 N N -1.325 117.648 118.700 0.455 0.000 2.325 123 N HA 0.016 4.756 4.740 0.000 0.000 0.220 123 N C 1.422 177.197 175.510 0.442 0.000 1.176 123 N CA 0.189 53.454 53.050 0.358 0.000 0.861 123 N CB -0.359 38.252 38.487 0.207 0.000 1.230 123 N HN -0.197 nan 8.380 nan 0.000 0.479 124 S N 0.640 116.598 115.700 0.429 0.000 2.535 124 S HA -0.125 4.345 4.470 0.000 0.000 0.259 124 S C 0.778 175.495 174.600 0.195 0.000 0.977 124 S CA 1.019 59.338 58.200 0.198 0.000 0.962 124 S CB -0.421 62.751 63.200 -0.048 0.000 0.742 124 S HN 0.246 nan 8.310 nan 0.000 0.530 125 F N 1.133 121.264 119.950 0.302 0.000 2.092 125 F HA 0.111 4.638 4.527 0.000 0.000 0.286 125 F C 1.122 176.995 175.800 0.121 0.000 1.116 125 F CA -0.313 57.832 58.000 0.242 0.000 1.185 125 F CB -0.855 38.247 39.000 0.170 0.000 1.034 125 F HN 0.004 nan 8.300 nan 0.000 0.479 126 D N 0.973 121.578 120.400 0.341 0.000 4.755 126 D HA -0.174 4.466 4.640 0.000 0.000 0.197 126 D C 1.279 177.660 176.300 0.135 0.000 1.031 126 D CA 1.262 55.369 54.000 0.178 0.000 1.058 126 D CB -0.436 40.445 40.800 0.136 0.000 0.992 126 D HN 0.707 nan 8.370 nan 0.000 0.549 127 G N 3.258 112.123 108.800 0.109 0.000 3.163 127 G HA2 -0.410 3.550 3.960 0.000 0.000 0.227 127 G HA3 -0.410 3.550 3.960 0.000 0.000 0.227 127 G C 0.390 175.346 174.900 0.093 0.000 1.300 127 G CA 0.453 45.602 45.100 0.081 0.000 0.867 127 G HN 0.555 nan 8.290 nan 0.000 0.533 128 R N 2.218 122.786 120.500 0.112 0.000 2.507 128 R HA 0.299 4.639 4.340 0.000 0.000 0.341 128 R C 1.433 177.818 176.300 0.141 0.000 0.960 128 R CA -0.018 56.146 56.100 0.106 0.000 1.032 128 R CB -0.691 29.666 30.300 0.096 0.000 0.933 128 R HN 0.659 nan 8.270 nan 0.000 0.418 129 G N 3.135 111.993 108.800 0.097 0.000 3.028 129 G HA2 -0.115 3.845 3.960 0.000 0.000 0.205 129 G HA3 -0.115 3.845 3.960 0.000 0.000 0.205 129 G C 0.089 175.055 174.900 0.111 0.000 1.182 129 G CA -0.095 45.063 45.100 0.097 0.000 0.860 129 G HN 0.503 nan 8.290 nan 0.000 0.507 130 N N -0.933 117.843 118.700 0.126 0.000 3.038 130 N HA 0.512 5.252 4.740 0.000 0.000 0.307 130 N C -1.837 173.754 175.510 0.135 0.000 1.441 130 N CA -0.663 52.450 53.050 0.104 0.000 0.772 130 N CB 1.600 40.115 38.487 0.048 0.000 1.651 130 N HN 0.052 nan 8.380 nan 0.000 0.593 131 Y N 0.151 120.381 120.300 -0.117 0.000 2.358 131 Y HA 0.356 4.906 4.550 0.000 0.000 0.324 131 Y C -1.889 173.916 175.900 -0.157 0.000 1.123 131 Y CA -0.743 57.188 58.100 -0.282 0.000 1.067 131 Y CB 1.026 39.133 38.460 -0.588 0.000 1.230 131 Y HN 0.385 nan 8.280 nan 0.000 0.429 132 N N 6.205 124.495 118.700 -0.683 0.000 2.405 132 N HA 0.668 5.408 4.740 0.000 0.000 0.299 132 N C -1.390 173.671 175.510 -0.749 0.000 1.075 132 N CA -0.441 52.284 53.050 -0.541 0.000 0.884 132 N CB 2.372 40.696 38.487 -0.272 0.000 1.194 132 N HN 0.708 nan 8.380 nan 0.000 0.491 133 L N -2.251 118.702 121.223 -0.449 0.000 2.341 133 L HA 0.981 5.321 4.340 0.000 0.000 0.254 133 L C -0.035 176.748 176.870 -0.146 0.000 1.040 133 L CA -0.940 53.714 54.840 -0.309 0.000 0.837 133 L CB 1.701 43.629 42.059 -0.218 0.000 1.425 133 L HN 0.450 nan 8.230 nan 0.000 0.414 134 G N 0.873 109.612 108.800 -0.102 0.000 2.542 134 G HA2 0.709 4.669 3.960 0.000 0.000 0.311 134 G HA3 0.709 4.669 3.960 0.000 0.000 0.311 134 G C -1.683 173.177 174.900 -0.066 0.000 1.298 134 G CA -0.608 44.451 45.100 -0.069 0.000 0.973 134 G HN 0.537 nan 8.290 nan 0.000 0.487 135 L N 0.585 121.782 121.223 -0.043 0.000 2.322 135 L HA 0.615 4.955 4.340 0.000 0.000 0.269 135 L C 1.454 178.301 176.870 -0.040 0.000 1.012 135 L CA -0.759 54.048 54.840 -0.054 0.000 0.815 135 L CB 2.136 44.188 42.059 -0.012 0.000 1.295 135 L HN 0.718 nan 8.230 nan 0.000 0.438 136 R N 0.131 120.598 120.500 -0.056 0.000 2.107 136 R HA 0.321 4.661 4.340 0.000 0.000 0.195 136 R C -0.198 176.089 176.300 -0.021 0.000 1.214 136 R CA -0.292 55.785 56.100 -0.037 0.000 1.129 136 R CB 0.127 30.399 30.300 -0.047 0.000 1.045 136 R HN 0.511 nan 8.270 nan 0.000 0.489 137 E N 1.587 121.763 120.200 -0.040 0.000 2.314 137 E HA 0.019 4.369 4.350 0.000 0.000 0.262 137 E C 0.479 177.082 176.600 0.005 0.000 1.093 137 E CA -0.177 56.213 56.400 -0.016 0.000 0.908 137 E CB 1.030 30.707 29.700 -0.038 0.000 1.091 137 E HN 0.228 nan 8.360 nan 0.000 0.425 138 Q N 1.864 121.702 119.800 0.063 0.000 2.185 138 Q HA 0.029 4.369 4.340 0.000 0.000 0.234 138 Q C 1.252 177.365 176.000 0.188 0.000 0.819 138 Q CA 0.220 56.127 55.803 0.172 0.000 0.961 138 Q CB 0.033 28.877 28.738 0.177 0.000 1.140 138 Q HN 0.637 nan 8.270 nan 0.000 0.492 139 L N -2.019 119.259 121.223 0.091 0.000 2.645 139 L HA 0.377 4.717 4.340 0.000 0.000 0.235 139 L C 1.464 178.328 176.870 -0.011 0.000 1.150 139 L CA -0.056 54.838 54.840 0.090 0.000 0.911 139 L CB -0.381 41.745 42.059 0.111 0.000 1.077 139 L HN -0.072 nan 8.230 nan 0.000 0.438 140 I N -0.177 120.309 120.570 -0.140 0.000 3.334 140 I HA -0.016 4.154 4.170 0.000 0.000 0.282 140 I C 0.121 175.974 176.117 -0.440 0.000 1.313 140 I CA 0.452 61.555 61.300 -0.328 0.000 1.396 140 I CB -0.096 37.608 38.000 -0.492 0.000 1.054 140 I HN 0.162 nan 8.210 nan 0.000 0.495 141 F N 2.162 122.110 119.950 -0.004 0.000 2.408 141 F HA 0.289 4.816 4.527 0.000 0.000 0.344 141 F C -1.106 174.706 175.800 0.021 0.000 1.112 141 F CA -2.670 55.339 58.000 0.016 0.000 1.096 141 F CB 0.273 39.311 39.000 0.062 0.000 1.129 141 F HN -0.141 nan 8.300 nan 0.000 0.486 142 P HA -0.161 nan 4.420 nan 0.000 0.234 142 P C 0.065 177.435 177.300 0.116 0.000 1.162 142 P CA 1.331 64.508 63.100 0.128 0.000 0.759 142 P CB 0.192 31.959 31.700 0.111 0.000 0.813 143 E N -1.804 118.478 120.200 0.136 0.000 2.606 143 E HA 0.161 4.511 4.350 0.000 0.000 0.224 143 E C 0.363 177.013 176.600 0.083 0.000 0.930 143 E CA -0.455 56.001 56.400 0.093 0.000 1.125 143 E CB 0.175 29.922 29.700 0.078 0.000 1.123 143 E HN 0.185 nan 8.360 nan 0.000 0.522 144 I N 3.073 123.707 120.570 0.107 0.000 2.441 144 I HA 0.141 4.311 4.170 0.000 0.000 0.295 144 I C 0.612 176.789 176.117 0.100 0.000 0.994 144 I CA -0.529 60.827 61.300 0.094 0.000 1.144 144 I CB 1.658 39.719 38.000 0.103 0.000 1.314 144 I HN 0.067 nan 8.210 nan 0.000 0.445 145 T N 4.226 118.834 114.554 0.089 0.000 2.887 145 T HA 0.035 4.385 4.350 0.000 0.000 0.371 145 T C 0.492 175.297 174.700 0.176 0.000 1.126 145 T CA 0.719 62.885 62.100 0.110 0.000 1.043 145 T CB 0.218 69.135 68.868 0.081 0.000 1.362 145 T HN 0.615 nan 8.240 nan 0.000 0.525 146 Y N -0.139 120.171 120.300 0.016 0.000 2.572 146 Y HA 0.152 4.702 4.550 0.000 0.000 0.274 146 Y C 2.031 177.937 175.900 0.010 0.000 1.135 146 Y CA 0.411 58.518 58.100 0.013 0.000 1.230 146 Y CB -0.365 38.100 38.460 0.009 0.000 1.293 146 Y HN 0.801 nan 8.280 nan 0.000 0.501 147 D N 0.342 120.752 120.400 0.017 0.000 2.182 147 D HA -0.180 4.460 4.640 0.000 0.000 0.201 147 D C 0.793 177.035 176.300 -0.096 0.000 0.986 147 D CA 1.339 55.302 54.000 -0.061 0.000 0.847 147 D CB -0.143 40.660 40.800 0.005 0.000 0.942 147 D HN 0.113 nan 8.370 nan 0.000 0.467 148 M N 0.903 120.471 119.600 -0.053 0.000 2.480 148 M HA 0.307 4.787 4.480 0.000 0.000 0.320 148 M C -1.254 175.019 176.300 -0.045 0.000 1.141 148 M CA -1.251 54.021 55.300 -0.047 0.000 1.102 148 M CB 1.530 34.121 32.600 -0.015 0.000 1.249 148 M HN 0.144 nan 8.290 nan 0.000 0.446 149 V N 1.181 121.041 119.914 -0.090 0.000 2.881 149 V HA 0.332 4.452 4.120 0.000 0.000 0.254 149 V C 0.573 176.616 176.094 -0.084 0.000 0.880 149 V CA -0.792 61.467 62.300 -0.068 0.000 0.926 149 V CB 0.596 32.384 31.823 -0.058 0.000 1.033 149 V HN 0.667 nan 8.190 nan 0.000 0.501 150 D N 2.375 122.742 120.400 -0.054 0.000 2.354 150 D HA 0.130 4.770 4.640 0.000 0.000 0.216 150 D C 0.540 176.819 176.300 -0.036 0.000 0.970 150 D CA 1.710 55.682 54.000 -0.048 0.000 0.905 150 D CB 0.763 41.544 40.800 -0.031 0.000 0.903 150 D HN 1.351 nan 8.370 nan 0.000 0.508 151 A N -1.109 121.696 122.820 -0.025 0.000 2.522 151 A HA 0.443 4.763 4.320 0.000 0.000 0.291 151 A C -1.235 176.356 177.584 0.011 0.000 1.039 151 A CA -0.751 51.282 52.037 -0.008 0.000 0.643 151 A CB 0.176 19.175 19.000 -0.003 0.000 1.310 151 A HN 0.133 nan 8.150 nan 0.000 0.436 152 L N 0.200 121.435 121.223 0.020 0.000 2.470 152 L HA 0.830 5.170 4.340 0.000 0.000 0.243 152 L C 0.388 177.274 176.870 0.026 0.000 1.227 152 L CA 0.534 55.394 54.840 0.032 0.000 0.824 152 L CB 0.423 42.498 42.059 0.028 0.000 1.175 152 L HN 0.822 nan 8.230 nan 0.000 0.503 153 R N 0.381 120.899 120.500 0.030 0.000 3.325 153 R HA 0.426 4.766 4.340 0.000 0.000 0.296 153 R C -0.668 175.652 176.300 0.034 0.000 1.157 153 R CA 0.416 56.532 56.100 0.026 0.000 1.156 153 R CB 0.465 30.782 30.300 0.029 0.000 1.293 153 R HN 0.945 nan 8.270 nan 0.000 0.405 154 G N 2.598 111.409 108.800 0.018 0.000 2.543 154 G HA2 0.722 4.682 3.960 0.000 0.000 0.290 154 G HA3 0.722 4.682 3.960 0.000 0.000 0.290 154 G C -0.124 174.791 174.900 0.024 0.000 1.310 154 G CA -0.364 44.748 45.100 0.019 0.000 1.025 154 G HN 0.571 nan 8.290 nan 0.000 0.502 155 M N -2.291 117.325 119.600 0.027 0.000 3.331 155 M HA 0.554 5.034 4.480 0.000 0.000 0.281 155 M C -2.053 174.251 176.300 0.007 0.000 1.338 155 M CA -0.893 54.420 55.300 0.023 0.000 0.827 155 M CB 2.336 34.971 32.600 0.058 0.000 1.674 155 M HN 0.213 nan 8.290 nan 0.000 0.477 156 D N 2.762 123.161 120.400 -0.003 0.000 2.552 156 D HA 0.408 5.048 4.640 0.000 0.000 0.285 156 D C -0.612 175.679 176.300 -0.015 0.000 1.206 156 D CA -0.193 53.793 54.000 -0.023 0.000 0.826 156 D CB 0.856 41.632 40.800 -0.041 0.000 1.179 156 D HN 0.692 nan 8.370 nan 0.000 0.508 157 I N -0.909 119.677 120.570 0.027 0.000 2.598 157 I HA 0.520 4.690 4.170 0.000 0.000 0.284 157 I C -0.020 176.105 176.117 0.012 0.000 1.140 157 I CA -0.277 61.062 61.300 0.065 0.000 1.420 157 I CB 0.818 38.941 38.000 0.205 0.000 1.387 157 I HN 0.005 nan 8.210 nan 0.000 0.553 158 A N 6.271 129.094 122.820 0.006 0.000 2.393 158 A HA 0.688 5.008 4.320 0.000 0.000 0.306 158 A C -0.768 176.826 177.584 0.017 0.000 1.050 158 A CA -0.660 51.360 52.037 -0.028 0.000 0.724 158 A CB 1.996 20.961 19.000 -0.059 0.000 1.248 158 A HN 0.865 nan 8.150 nan 0.000 0.424 159 V N 3.634 123.574 119.914 0.043 0.000 2.384 159 V HA 0.661 4.781 4.120 0.000 0.000 0.287 159 V C -0.679 175.428 176.094 0.021 0.000 1.020 159 V CA -0.346 61.985 62.300 0.052 0.000 0.850 159 V CB 1.140 33.036 31.823 0.122 0.000 0.987 159 V HN 0.753 nan 8.190 nan 0.000 0.436 160 V N 6.009 125.914 119.914 -0.015 0.000 2.644 160 V HA 0.698 4.818 4.120 0.000 0.000 0.295 160 V C 0.494 176.573 176.094 -0.025 0.000 1.053 160 V CA 0.066 62.356 62.300 -0.017 0.000 0.987 160 V CB 1.979 33.784 31.823 -0.031 0.000 1.006 160 V HN 1.097 nan 8.190 nan 0.000 0.472 161 T N 1.011 115.562 114.554 -0.006 0.000 2.889 161 T HA 0.219 4.569 4.350 0.000 0.000 0.315 161 T C 0.791 175.493 174.700 0.003 0.000 1.291 161 T CA 0.226 62.323 62.100 -0.006 0.000 1.028 161 T CB 1.761 70.635 68.868 0.011 0.000 1.235 161 T HN 0.903 nan 8.240 nan 0.000 0.491 162 T N -0.193 114.363 114.554 0.003 0.000 2.995 162 T HA 0.236 4.586 4.350 0.000 0.000 0.269 162 T C 1.044 175.742 174.700 -0.004 0.000 1.091 162 T CA 0.660 62.763 62.100 0.005 0.000 1.128 162 T CB -0.269 68.612 68.868 0.021 0.000 0.891 162 T HN 0.802 nan 8.240 nan 0.000 0.492 163 A N 0.858 123.674 122.820 -0.006 0.000 2.466 163 A HA 0.387 4.707 4.320 0.000 0.000 0.238 163 A C 0.855 178.440 177.584 0.001 0.000 1.074 163 A CA -0.117 51.907 52.037 -0.021 0.000 0.774 163 A CB 0.243 19.233 19.000 -0.015 0.000 1.015 163 A HN 0.654 nan 8.150 nan 0.000 0.498 164 E N -0.187 120.009 120.200 -0.006 0.000 2.225 164 E HA 0.099 4.449 4.350 0.000 0.000 0.202 164 E C 0.571 177.182 176.600 0.018 0.000 0.987 164 E CA 0.422 56.829 56.400 0.012 0.000 1.010 164 E CB -0.450 29.256 29.700 0.011 0.000 1.464 164 E HN 0.909 nan 8.360 nan 0.000 0.508 165 T N 1.213 115.768 114.554 0.001 0.000 2.772 165 T HA -0.203 4.147 4.350 0.000 0.000 0.268 165 T C 0.763 175.468 174.700 0.007 0.000 1.025 165 T CA 0.497 62.598 62.100 0.001 0.000 1.139 165 T CB 0.394 69.252 68.868 -0.017 0.000 1.053 165 T HN 0.164 nan 8.240 nan 0.000 0.483 166 D N 2.670 123.082 120.400 0.019 0.000 2.133 166 D HA -0.175 4.465 4.640 0.000 0.000 0.192 166 D C 1.783 178.031 176.300 -0.086 0.000 1.001 166 D CA 2.201 56.216 54.000 0.024 0.000 0.844 166 D CB -0.068 40.741 40.800 0.016 0.000 0.944 166 D HN 0.891 nan 8.370 nan 0.000 0.447 167 E N 0.462 120.604 120.200 -0.098 0.000 2.046 167 E HA -0.042 4.308 4.350 0.000 0.000 0.190 167 E C 2.070 178.611 176.600 -0.099 0.000 0.982 167 E CA 0.718 57.036 56.400 -0.137 0.000 0.800 167 E CB -0.382 29.296 29.700 -0.036 0.000 0.756 167 E HN 0.414 nan 8.360 nan 0.000 0.449 168 E N 0.253 120.393 120.200 -0.100 0.000 2.394 168 E HA -0.212 4.138 4.350 0.000 0.000 0.202 168 E C 1.572 178.116 176.600 -0.093 0.000 1.029 168 E CA 0.760 57.026 56.400 -0.224 0.000 0.855 168 E CB -0.105 29.407 29.700 -0.315 0.000 0.770 168 E HN 0.321 nan 8.360 nan 0.000 0.527 169 A N 0.710 123.510 122.820 -0.033 0.000 1.973 169 A HA -0.002 4.318 4.320 0.000 0.000 0.210 169 A C 1.982 179.587 177.584 0.035 0.000 1.200 169 A CA 0.414 52.493 52.037 0.071 0.000 0.707 169 A CB -0.000 19.148 19.000 0.248 0.000 0.862 169 A HN -0.007 nan 8.150 nan 0.000 0.461 170 R N 0.986 121.353 120.500 -0.221 0.000 2.105 170 R HA -0.073 4.267 4.340 0.000 0.000 0.239 170 R C 1.944 178.153 176.300 -0.152 0.000 1.135 170 R CA 2.019 57.852 56.100 -0.445 0.000 0.967 170 R CB -0.938 28.973 30.300 -0.648 0.000 0.861 170 R HN 0.399 nan 8.270 nan 0.000 0.442 171 A N 0.665 123.474 122.820 -0.018 0.000 1.828 171 A HA -0.134 4.186 4.320 0.000 0.000 0.215 171 A C 2.095 179.740 177.584 0.102 0.000 1.203 171 A CA 1.477 53.575 52.037 0.101 0.000 0.614 171 A CB -1.128 18.029 19.000 0.261 0.000 0.844 171 A HN 0.346 nan 8.150 nan 0.000 0.445 172 L N -0.119 121.165 121.223 0.101 0.000 1.987 172 L HA -0.279 4.061 4.340 0.000 0.000 0.230 172 L C 2.563 179.462 176.870 0.047 0.000 1.089 172 L CA 2.376 57.281 54.840 0.108 0.000 0.802 172 L CB -0.551 41.559 42.059 0.086 0.000 0.905 172 L HN 0.502 nan 8.230 nan 0.000 0.441 173 L N -1.202 119.996 121.223 -0.042 0.000 1.970 173 L HA -0.281 4.059 4.340 0.000 0.000 0.212 173 L C 2.517 179.470 176.870 0.137 0.000 1.071 173 L CA 1.880 56.579 54.840 -0.235 0.000 0.751 173 L CB -0.822 41.104 42.059 -0.223 0.000 0.889 173 L HN 0.436 nan 8.230 nan 0.000 0.432 174 E N 0.295 120.699 120.200 0.340 0.000 2.045 174 E HA -0.289 4.061 4.350 0.000 0.000 0.212 174 E C 2.089 178.836 176.600 0.245 0.000 1.039 174 E CA 1.832 58.460 56.400 0.380 0.000 0.860 174 E CB -0.146 29.680 29.700 0.209 0.000 0.776 174 E HN 0.223 nan 8.360 nan 0.000 0.467 175 L N 0.364 121.688 121.223 0.167 0.000 2.263 175 L HA -0.195 4.145 4.340 0.000 0.000 0.216 175 L C 2.097 179.060 176.870 0.156 0.000 1.111 175 L CA 1.300 56.223 54.840 0.139 0.000 0.773 175 L CB -0.442 41.688 42.059 0.118 0.000 0.906 175 L HN 0.230 nan 8.230 nan 0.000 0.439 176 L N -1.116 120.216 121.223 0.180 0.000 2.592 176 L HA 0.267 4.607 4.340 0.000 0.000 0.227 176 L C 1.153 178.195 176.870 0.287 0.000 1.127 176 L CA 0.509 55.477 54.840 0.213 0.000 0.884 176 L CB -0.084 42.080 42.059 0.175 0.000 1.065 176 L HN 0.439 nan 8.230 nan 0.000 0.457 177 G N -0.665 108.317 108.800 0.304 0.000 2.181 177 G HA2 -0.226 3.734 3.960 0.000 0.000 0.152 177 G HA3 -0.226 3.734 3.960 0.000 0.000 0.152 177 G C -0.319 174.796 174.900 0.359 0.000 1.026 177 G CA -0.812 44.457 45.100 0.282 0.000 0.699 177 G HN 0.017 nan 8.290 nan 0.000 0.497 178 F N 1.024 121.006 119.950 0.053 0.000 2.361 178 F HA 0.485 5.012 4.527 0.000 0.000 0.364 178 F C -1.923 173.725 175.800 -0.254 0.000 1.120 178 F CA -3.056 54.878 58.000 -0.109 0.000 1.102 178 F CB 1.860 40.795 39.000 -0.108 0.000 1.183 178 F HN -0.141 nan 8.300 nan 0.000 0.476 179 P HA 0.078 nan 4.420 nan 0.000 0.267 179 P C -0.868 176.246 177.300 -0.310 0.000 1.328 179 P CA 0.357 63.330 63.100 -0.210 0.000 0.990 179 P CB -0.254 31.302 31.700 -0.241 0.000 1.168 180 F N 1.295 121.299 119.950 0.090 0.000 2.397 180 F HA 0.415 4.942 4.527 0.000 0.000 0.331 180 F C 1.807 177.646 175.800 0.065 0.000 1.090 180 F CA -0.603 57.466 58.000 0.116 0.000 1.065 180 F CB 1.456 40.530 39.000 0.123 0.000 1.184 180 F HN 0.116 nan 8.300 nan 0.000 0.499 181 R N 2.207 122.872 120.500 0.275 0.000 2.423 181 R HA 0.058 4.398 4.340 0.000 0.000 0.248 181 R C 0.815 177.208 176.300 0.154 0.000 1.019 181 R CA -0.090 56.106 56.100 0.160 0.000 1.119 181 R CB -0.248 30.140 30.300 0.148 0.000 1.176 181 R HN 0.645 nan 8.270 nan 0.000 0.526 182 K N 0.000 120.516 120.400 0.194 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.353 56.287 0.111 0.000 0.838 182 K CB 0.000 32.550 32.500 0.083 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543