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 3m85_1_I DATA FIRST_RESID 1 DATA SEQUENCE MPEDILVDIK RDYVLSKLRD NERIDGRGFD EFRKVEIIPN VIEKAEGSAL DATA SEQUENCE VKLGDTQVVV GVKMQPGEPA PDTPDRGVII VNAELVPLAS PTFEPGPPDE DATA SEQUENCE NSIELARVVD RGIRESEAVD LSKLVIEEGE KVWIVFVDIH ALDDDGNLLD DATA SEQUENCE ASALAAIAAL MNTKVPAERF DLGEDYLLPV RDLPVSVTSL IVGNKYLVDP DATA SEQUENCE SREEMSVGDT TLTITTDKDD NVVAMQKSGG YLLDEKLFDE LLDVSINCAR DATA SEQUENCE KLREKFKEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 P HA -0.117 nan 4.420 nan 0.000 0.221 2 P C 1.101 178.404 177.300 0.005 0.000 1.145 2 P CA 1.326 64.428 63.100 0.004 0.000 0.795 2 P CB -0.084 31.617 31.700 0.003 0.000 0.775 3 E N -0.147 120.057 120.200 0.006 0.000 2.150 3 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 3 E C 1.379 177.985 176.600 0.010 0.000 0.985 3 E CA 1.035 57.440 56.400 0.009 0.000 0.814 3 E CB -0.876 28.830 29.700 0.011 0.000 0.752 3 E HN 0.374 nan 8.360 nan 0.000 0.466 4 D N 0.984 121.389 120.400 0.009 0.000 2.182 4 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 4 D C 2.109 178.415 176.300 0.011 0.000 0.986 4 D CA 0.689 54.695 54.000 0.011 0.000 0.847 4 D CB -0.288 40.518 40.800 0.010 0.000 0.942 4 D HN 0.257 nan 8.370 nan 0.000 0.467 5 I N 0.370 120.945 120.570 0.008 0.000 2.163 5 I HA -0.209 3.961 4.170 -0.000 0.000 0.240 5 I C 2.532 178.653 176.117 0.007 0.000 1.081 5 I CA 0.587 61.892 61.300 0.007 0.000 1.353 5 I CB -0.235 37.768 38.000 0.005 0.000 1.054 5 I HN -0.015 nan 8.210 nan 0.000 0.407 6 L N 0.427 121.653 121.223 0.005 0.000 2.043 6 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 6 L C 2.596 179.472 176.870 0.009 0.000 1.075 6 L CA 1.468 56.310 54.840 0.003 0.000 0.752 6 L CB -0.457 41.603 42.059 0.001 0.000 0.891 6 L HN 0.158 nan 8.230 nan 0.000 0.432 7 V N -0.804 119.118 119.914 0.014 0.000 2.379 7 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 7 V C 2.063 178.172 176.094 0.025 0.000 1.044 7 V CA 1.681 63.993 62.300 0.021 0.000 1.036 7 V CB -0.520 31.315 31.823 0.020 0.000 0.664 7 V HN 0.437 nan 8.190 nan 0.000 0.453 8 D N 0.251 120.664 120.400 0.021 0.000 2.144 8 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 8 D C 2.131 178.450 176.300 0.031 0.000 0.984 8 D CA 1.205 55.219 54.000 0.023 0.000 0.834 8 D CB 0.020 40.831 40.800 0.018 0.000 0.955 8 D HN 0.305 nan 8.370 nan 0.000 0.465 9 I N 1.002 121.588 120.570 0.028 0.000 2.233 9 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 9 I C 2.345 178.499 176.117 0.061 0.000 1.093 9 I CA 0.813 62.134 61.300 0.035 0.000 1.380 9 I CB -0.903 37.105 38.000 0.014 0.000 1.067 9 I HN -0.073 nan 8.210 nan 0.000 0.413 10 K N 1.733 122.165 120.400 0.053 0.000 2.152 10 K HA -0.211 4.109 4.320 -0.000 0.000 0.206 10 K C 2.225 178.898 176.600 0.123 0.000 1.048 10 K CA 1.417 57.758 56.287 0.090 0.000 0.933 10 K CB -0.371 32.164 32.500 0.058 0.000 0.721 10 K HN 0.208 nan 8.250 nan 0.000 0.447 11 R N 0.144 120.690 120.500 0.076 0.000 2.081 11 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 11 R C 1.324 177.663 176.300 0.064 0.000 1.131 11 R CA 2.006 58.141 56.100 0.059 0.000 0.960 11 R CB -0.348 29.974 30.300 0.036 0.000 0.856 11 R HN 0.164 nan 8.270 nan 0.000 0.436 12 D N -0.679 119.767 120.400 0.076 0.000 2.218 12 D HA -0.171 4.468 4.640 -0.000 0.000 0.204 12 D C 1.363 177.727 176.300 0.106 0.000 0.976 12 D CA 0.946 54.990 54.000 0.073 0.000 0.853 12 D CB -0.085 40.756 40.800 0.069 0.000 0.939 12 D HN 0.348 nan 8.370 nan 0.000 0.481 13 Y N 0.436 120.738 120.300 0.004 0.000 2.314 13 Y HA -0.027 4.523 4.550 0.000 0.000 0.294 13 Y C 2.007 177.911 175.900 0.007 0.000 1.119 13 Y CA 0.687 58.790 58.100 0.004 0.000 1.179 13 Y CB -0.151 38.310 38.460 0.002 0.000 1.025 13 Y HN -0.230 nan 8.280 nan 0.000 0.541 14 V N 0.511 120.412 119.914 -0.021 0.000 2.515 14 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 14 V C 2.276 178.308 176.094 -0.103 0.000 1.058 14 V CA 1.853 64.091 62.300 -0.102 0.000 1.064 14 V CB -0.565 31.262 31.823 0.007 0.000 0.675 14 V HN 0.428 nan 8.190 nan 0.000 0.461 15 L N -0.610 120.580 121.223 -0.055 0.000 2.179 15 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 15 L C 2.661 179.495 176.870 -0.061 0.000 1.096 15 L CA 1.293 56.107 54.840 -0.043 0.000 0.779 15 L CB -0.425 41.624 42.059 -0.017 0.000 0.922 15 L HN 0.379 nan 8.230 nan 0.000 0.443 16 S N 0.059 115.710 115.700 -0.082 0.000 2.353 16 S HA -0.192 4.278 4.470 -0.000 0.000 0.222 16 S C 2.132 176.657 174.600 -0.125 0.000 1.035 16 S CA 1.318 59.464 58.200 -0.090 0.000 1.025 16 S CB 0.020 63.172 63.200 -0.080 0.000 0.902 16 S HN 0.237 nan 8.310 nan 0.000 0.440 17 K N 1.297 121.561 120.400 -0.225 0.000 2.057 17 K HA 0.025 4.345 4.320 -0.000 0.000 0.207 17 K C 2.172 178.736 176.600 -0.059 0.000 1.049 17 K CA 0.738 56.919 56.287 -0.178 0.000 0.931 17 K CB -1.114 31.222 32.500 -0.272 0.000 0.714 17 K HN 0.396 nan 8.250 nan 0.000 0.440 18 L N 0.903 122.103 121.223 -0.037 0.000 2.042 18 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 18 L C 2.632 179.498 176.870 -0.008 0.000 1.076 18 L CA 1.424 56.279 54.840 0.025 0.000 0.749 18 L CB -0.228 41.828 42.059 -0.005 0.000 0.893 18 L HN 0.214 nan 8.230 nan 0.000 0.432 19 R N -0.264 120.216 120.500 -0.032 0.000 2.120 19 R HA -0.205 4.135 4.340 -0.000 0.000 0.234 19 R C 0.917 177.204 176.300 -0.022 0.000 1.123 19 R CA 1.688 57.767 56.100 -0.033 0.000 0.975 19 R CB -0.037 30.243 30.300 -0.032 0.000 0.866 19 R HN 0.275 nan 8.270 nan 0.000 0.446 20 D N -0.511 119.880 120.400 -0.016 0.000 2.460 20 D HA 0.009 4.649 4.640 -0.000 0.000 0.229 20 D C -0.491 175.827 176.300 0.029 0.000 1.170 20 D CA -0.058 53.939 54.000 -0.004 0.000 0.827 20 D CB -0.213 40.577 40.800 -0.017 0.000 0.973 20 D HN 0.105 nan 8.370 nan 0.000 0.496 21 N N 0.627 119.369 118.700 0.069 0.000 2.747 21 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 21 N C -1.252 174.416 175.510 0.264 0.000 1.107 21 N CA 0.933 54.097 53.050 0.190 0.000 0.707 21 N CB -0.681 37.877 38.487 0.118 0.000 1.054 21 N HN 0.488 nan 8.380 nan 0.000 0.555 22 E N -0.178 120.114 120.200 0.153 0.000 2.312 22 E HA 0.437 4.787 4.350 -0.000 0.000 0.267 22 E C -0.360 176.178 176.600 -0.103 0.000 0.894 22 E CA -0.882 55.494 56.400 -0.040 0.000 0.773 22 E CB 1.686 31.346 29.700 -0.067 0.000 1.241 22 E HN 0.155 nan 8.360 nan 0.000 0.432 23 R N 1.338 121.672 120.500 -0.277 0.000 2.540 23 R HA 0.328 4.668 4.340 -0.000 0.000 0.287 23 R C 1.499 177.718 176.300 -0.135 0.000 0.980 23 R CA -0.366 55.615 56.100 -0.199 0.000 0.966 23 R CB 0.957 31.086 30.300 -0.285 0.000 1.106 23 R HN 0.630 nan 8.270 nan 0.000 0.480 24 I N -0.950 119.566 120.570 -0.090 0.000 3.010 24 I HA -0.133 4.037 4.170 -0.000 0.000 0.271 24 I C 0.253 176.374 176.117 0.006 0.000 1.293 24 I CA 1.321 62.601 61.300 -0.034 0.000 1.452 24 I CB -0.233 37.807 38.000 0.066 0.000 1.082 24 I HN 0.573 nan 8.210 nan 0.000 0.484 25 D N 0.416 120.796 120.400 -0.032 0.000 2.479 25 D HA 0.173 4.813 4.640 -0.000 0.000 0.218 25 D C 1.484 177.754 176.300 -0.050 0.000 1.177 25 D CA 0.328 54.314 54.000 -0.024 0.000 0.830 25 D CB 0.324 41.114 40.800 -0.018 0.000 1.014 25 D HN 0.429 nan 8.370 nan 0.000 0.503 26 G N 1.041 109.790 108.800 -0.085 0.000 2.179 26 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.260 26 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.260 26 G C 0.400 175.221 174.900 -0.132 0.000 0.977 26 G CA 0.032 45.072 45.100 -0.100 0.000 0.641 26 G HN 0.455 nan 8.290 nan 0.000 0.533 27 R N 0.500 120.910 120.500 -0.150 0.000 2.738 27 R HA 0.469 4.809 4.340 -0.000 0.000 0.268 27 R C 1.473 177.617 176.300 -0.260 0.000 1.062 27 R CA 0.741 56.748 56.100 -0.155 0.000 1.158 27 R CB 0.243 30.469 30.300 -0.124 0.000 1.046 27 R HN 0.370 nan 8.270 nan 0.000 0.493 28 G N 0.730 109.423 108.800 -0.178 0.000 2.569 28 G HA2 0.043 4.002 3.960 -0.000 0.000 0.249 28 G HA3 0.043 4.002 3.960 -0.000 0.000 0.249 28 G C 0.126 174.894 174.900 -0.221 0.000 1.216 28 G CA -0.520 44.465 45.100 -0.191 0.000 0.845 28 G HN 0.619 nan 8.290 nan 0.000 0.568 29 F N -0.269 119.701 119.950 0.034 0.000 2.451 29 F HA 0.007 4.534 4.527 -0.000 0.000 0.299 29 F C 1.860 177.751 175.800 0.152 0.000 1.101 29 F CA 1.075 59.119 58.000 0.074 0.000 1.436 29 F CB 0.271 39.288 39.000 0.029 0.000 1.074 29 F HN 0.440 nan 8.300 nan 0.000 0.553 30 D N -0.649 119.904 120.400 0.255 0.000 2.559 30 D HA 0.035 4.675 4.640 -0.000 0.000 0.234 30 D C -0.095 176.278 176.300 0.121 0.000 1.226 30 D CA -0.052 54.060 54.000 0.186 0.000 0.830 30 D CB -0.561 40.354 40.800 0.192 0.000 1.028 30 D HN 0.275 nan 8.370 nan 0.000 0.492 31 E N 0.275 120.518 120.200 0.071 0.000 2.145 31 E HA 0.280 4.630 4.350 -0.000 0.000 0.270 31 E C -0.873 175.759 176.600 0.053 0.000 0.906 31 E CA -0.730 55.718 56.400 0.080 0.000 0.761 31 E CB 0.934 30.651 29.700 0.030 0.000 1.116 31 E HN -0.105 nan 8.360 nan 0.000 0.408 32 F N 2.309 122.268 119.950 0.015 0.000 2.440 32 F HA 0.216 4.743 4.527 -0.000 0.000 0.323 32 F C 1.274 177.076 175.800 0.004 0.000 1.192 32 F CA 0.105 58.113 58.000 0.013 0.000 1.252 32 F CB 0.629 39.638 39.000 0.016 0.000 1.214 32 F HN 0.431 nan 8.300 nan 0.000 0.578 33 R N 0.474 121.093 120.500 0.197 0.000 2.652 33 R HA 0.223 4.563 4.340 -0.000 0.000 0.272 33 R C -0.648 175.730 176.300 0.130 0.000 1.162 33 R CA -0.873 55.300 56.100 0.121 0.000 1.199 33 R CB 0.090 30.437 30.300 0.078 0.000 1.166 33 R HN 0.263 nan 8.270 nan 0.000 0.597 34 K N 0.462 120.904 120.400 0.070 0.000 2.430 34 K HA 0.037 4.357 4.320 -0.000 0.000 0.280 34 K C -1.104 175.517 176.600 0.035 0.000 1.063 34 K CA 0.362 56.673 56.287 0.041 0.000 1.071 34 K CB 0.199 32.712 32.500 0.021 0.000 0.899 34 K HN 0.284 nan 8.250 nan 0.000 0.473 35 V N 5.481 125.401 119.914 0.010 0.000 2.370 35 V HA 0.226 4.345 4.120 -0.000 0.000 0.279 35 V C -0.094 175.967 176.094 -0.054 0.000 1.029 35 V CA -0.541 61.747 62.300 -0.021 0.000 0.870 35 V CB 1.248 33.033 31.823 -0.062 0.000 0.984 35 V HN 0.764 nan 8.190 nan 0.000 0.451 36 E N 4.921 125.090 120.200 -0.051 0.000 2.171 36 E HA 0.581 4.930 4.350 -0.000 0.000 0.271 36 E C -1.012 175.530 176.600 -0.096 0.000 0.916 36 E CA -0.532 55.826 56.400 -0.070 0.000 0.774 36 E CB 2.349 32.022 29.700 -0.045 0.000 1.128 36 E HN 0.551 nan 8.360 nan 0.000 0.403 37 I N 4.937 125.426 120.570 -0.135 0.000 2.537 37 I HA 0.220 4.389 4.170 -0.000 0.000 0.276 37 I C -0.944 175.097 176.117 -0.127 0.000 1.063 37 I CA -0.647 60.553 61.300 -0.166 0.000 1.144 37 I CB 0.678 38.483 38.000 -0.324 0.000 1.252 37 I HN 0.298 nan 8.210 nan 0.000 0.480 38 I N 7.133 127.654 120.570 -0.082 0.000 2.306 38 I HA 0.411 4.581 4.170 -0.000 0.000 0.288 38 I C -2.359 173.729 176.117 -0.048 0.000 1.036 38 I CA -3.151 58.113 61.300 -0.060 0.000 1.221 38 I CB 0.040 38.014 38.000 -0.044 0.000 1.385 38 I HN 0.154 nan 8.210 nan 0.000 0.472 39 P HA 0.397 nan 4.420 nan 0.000 0.279 39 P C -0.157 177.128 177.300 -0.025 0.000 1.252 39 P CA -0.342 62.740 63.100 -0.030 0.000 0.811 39 P CB 0.584 32.268 31.700 -0.027 0.000 1.035 40 N N -1.544 117.143 118.700 -0.020 0.000 2.882 40 N HA -0.139 4.601 4.740 -0.000 0.000 0.249 40 N C 0.482 175.980 175.510 -0.021 0.000 1.079 40 N CA 0.289 53.327 53.050 -0.020 0.000 0.800 40 N CB -1.814 36.662 38.487 -0.019 0.000 1.124 40 N HN 0.065 nan 8.380 nan 0.000 0.557 41 V N -0.111 119.790 119.914 -0.022 0.000 2.720 41 V HA -0.094 4.025 4.120 -0.000 0.000 0.256 41 V C 0.929 177.008 176.094 -0.025 0.000 1.082 41 V CA 1.172 63.458 62.300 -0.023 0.000 1.101 41 V CB -0.222 31.586 31.823 -0.024 0.000 0.693 41 V HN 0.331 nan 8.190 nan 0.000 0.479 42 I N 0.387 120.943 120.570 -0.024 0.000 2.537 42 I HA 0.304 4.474 4.170 -0.000 0.000 0.276 42 I C 0.900 177.004 176.117 -0.021 0.000 1.063 42 I CA -0.491 60.794 61.300 -0.025 0.000 1.144 42 I CB 1.132 39.114 38.000 -0.029 0.000 1.252 42 I HN 0.099 nan 8.210 nan 0.000 0.480 43 E N 4.167 124.355 120.200 -0.019 0.000 2.035 43 E HA -0.229 4.121 4.350 -0.000 0.000 0.204 43 E C 1.740 178.332 176.600 -0.013 0.000 1.025 43 E CA 1.930 58.321 56.400 -0.015 0.000 0.835 43 E CB -0.000 29.691 29.700 -0.014 0.000 0.764 43 E HN 0.457 nan 8.360 nan 0.000 0.457 44 K N 0.516 120.909 120.400 -0.012 0.000 2.063 44 K HA -0.013 4.307 4.320 -0.000 0.000 0.208 44 K C 1.001 177.600 176.600 -0.002 0.000 1.048 44 K CA 0.893 57.176 56.287 -0.007 0.000 0.928 44 K CB -0.376 32.119 32.500 -0.009 0.000 0.713 44 K HN 0.158 nan 8.250 nan 0.000 0.442 45 A N 1.745 124.561 122.820 -0.007 0.000 2.520 45 A HA -0.063 4.257 4.320 -0.000 0.000 0.235 45 A C 0.739 178.316 177.584 -0.010 0.000 1.065 45 A CA 0.049 52.084 52.037 -0.004 0.000 0.764 45 A CB 0.258 19.253 19.000 -0.008 0.000 1.002 45 A HN 0.209 nan 8.150 nan 0.000 0.502 46 E N 0.791 120.982 120.200 -0.015 0.000 2.112 46 E HA 0.176 4.526 4.350 -0.000 0.000 0.190 46 E C 1.072 177.641 176.600 -0.052 0.000 0.979 46 E CA 1.417 57.791 56.400 -0.043 0.000 0.814 46 E CB 0.036 29.691 29.700 -0.076 0.000 0.762 46 E HN 0.813 nan 8.360 nan 0.000 0.460 47 G N -0.875 107.901 108.800 -0.040 0.000 2.605 47 G HA2 0.595 4.555 3.960 -0.000 0.000 0.296 47 G HA3 0.595 4.555 3.960 -0.000 0.000 0.296 47 G C -1.069 173.822 174.900 -0.016 0.000 1.304 47 G CA -0.214 44.867 45.100 -0.032 0.000 0.941 47 G HN 0.138 nan 8.290 nan 0.000 0.475 48 S N -1.606 114.087 115.700 -0.012 0.000 2.580 48 S HA 0.811 5.281 4.470 -0.000 0.000 0.281 48 S C -0.976 173.621 174.600 -0.006 0.000 1.129 48 S CA -0.099 58.097 58.200 -0.007 0.000 0.862 48 S CB 1.346 64.538 63.200 -0.013 0.000 1.090 48 S HN 2.386 nan 8.310 nan 0.000 0.451 49 A N 1.393 124.212 122.820 -0.002 0.000 2.488 49 A HA 0.730 5.050 4.320 -0.000 0.000 0.295 49 A C -1.401 176.179 177.584 -0.007 0.000 1.045 49 A CA -0.658 51.375 52.037 -0.007 0.000 0.703 49 A CB 1.439 20.439 19.000 0.000 0.000 1.271 49 A HN 1.637 nan 8.150 nan 0.000 0.400 50 L N 3.042 124.255 121.223 -0.017 0.000 2.276 50 L HA 0.752 5.092 4.340 -0.000 0.000 0.286 50 L C -0.913 175.944 176.870 -0.021 0.000 1.061 50 L CA -0.112 54.720 54.840 -0.015 0.000 0.807 50 L CB 1.353 43.401 42.059 -0.019 0.000 1.177 50 L HN 0.450 nan 8.230 nan 0.000 0.429 51 V N 5.269 125.177 119.914 -0.010 0.000 2.555 51 V HA 0.518 4.638 4.120 -0.000 0.000 0.302 51 V C -0.385 175.706 176.094 -0.005 0.000 1.038 51 V CA -0.793 61.497 62.300 -0.016 0.000 0.887 51 V CB 1.957 33.776 31.823 -0.007 0.000 0.991 51 V HN 0.732 nan 8.190 nan 0.000 0.434 52 K N 4.309 124.702 120.400 -0.011 0.000 2.274 52 K HA 0.697 5.016 4.320 -0.000 0.000 0.262 52 K C -1.257 175.353 176.600 0.016 0.000 0.961 52 K CA -0.585 55.704 56.287 0.003 0.000 0.833 52 K CB 1.969 34.467 32.500 -0.003 0.000 1.102 52 K HN 0.419 nan 8.250 nan 0.000 0.436 53 L N 3.015 124.261 121.223 0.038 0.000 2.427 53 L HA 0.489 4.829 4.340 -0.000 0.000 0.264 53 L C 0.365 177.272 176.870 0.061 0.000 0.989 53 L CA 0.589 55.472 54.840 0.072 0.000 0.865 53 L CB 0.749 42.877 42.059 0.114 0.000 1.209 53 L HN 0.860 nan 8.230 nan 0.000 0.430 54 G N 4.186 113.017 108.800 0.052 0.000 2.591 54 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.298 54 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.298 54 G C 0.406 175.320 174.900 0.023 0.000 1.195 54 G CA 0.596 45.717 45.100 0.034 0.000 0.989 54 G HN 0.576 nan 8.290 nan 0.000 0.551 55 D N 0.929 121.341 120.400 0.020 0.000 2.349 55 D HA 0.278 4.918 4.640 -0.000 0.000 0.214 55 D C 1.080 177.390 176.300 0.016 0.000 1.063 55 D CA 0.836 54.846 54.000 0.015 0.000 0.847 55 D CB 0.224 41.031 40.800 0.012 0.000 0.933 55 D HN 0.337 nan 8.370 nan 0.000 0.513 56 T N 1.923 116.490 114.554 0.022 0.000 2.794 56 T HA 0.283 4.633 4.350 -0.000 0.000 0.296 56 T C 0.044 174.757 174.700 0.023 0.000 0.949 56 T CA -0.293 61.820 62.100 0.023 0.000 1.101 56 T CB 0.666 69.552 68.868 0.030 0.000 0.905 56 T HN 0.121 nan 8.240 nan 0.000 0.516 57 Q N 1.543 121.353 119.800 0.018 0.000 2.359 57 Q HA 0.774 5.113 4.340 -0.000 0.000 0.274 57 Q C -1.761 174.250 176.000 0.019 0.000 1.074 57 Q CA -1.082 54.731 55.803 0.016 0.000 0.810 57 Q CB 1.946 30.690 28.738 0.010 0.000 1.342 57 Q HN 0.376 nan 8.270 nan 0.000 0.427 58 V N 0.647 120.573 119.914 0.021 0.000 2.888 58 V HA 0.579 4.699 4.120 -0.000 0.000 0.309 58 V C -0.402 175.711 176.094 0.030 0.000 1.114 58 V CA -0.891 61.427 62.300 0.030 0.000 0.940 58 V CB 1.874 33.715 31.823 0.030 0.000 1.021 58 V HN 0.713 nan 8.190 nan 0.000 0.426 59 V N 2.923 122.865 119.914 0.046 0.000 2.630 59 V HA 0.754 4.873 4.120 -0.000 0.000 0.305 59 V C -0.320 175.805 176.094 0.051 0.000 1.046 59 V CA -0.682 61.637 62.300 0.032 0.000 0.934 59 V CB 1.861 33.687 31.823 0.005 0.000 1.003 59 V HN 0.640 nan 8.190 nan 0.000 0.451 60 V N 1.888 121.823 119.914 0.034 0.000 2.789 60 V HA 0.895 5.015 4.120 -0.000 0.000 0.311 60 V C 0.377 176.486 176.094 0.025 0.000 1.073 60 V CA -0.207 62.117 62.300 0.041 0.000 0.921 60 V CB 2.093 33.941 31.823 0.041 0.000 1.009 60 V HN 1.081 nan 8.190 nan 0.000 0.426 61 G N 2.110 110.927 108.800 0.029 0.000 2.524 61 G HA2 0.666 4.626 3.960 -0.000 0.000 0.310 61 G HA3 0.666 4.626 3.960 -0.000 0.000 0.310 61 G C -1.564 173.356 174.900 0.033 0.000 1.279 61 G CA -0.584 44.526 45.100 0.018 0.000 0.974 61 G HN 0.553 nan 8.290 nan 0.000 0.484 62 V N 2.519 122.446 119.914 0.022 0.000 2.378 62 V HA 0.477 4.597 4.120 -0.000 0.000 0.288 62 V C -0.514 175.602 176.094 0.036 0.000 1.016 62 V CA -1.015 61.305 62.300 0.033 0.000 0.840 62 V CB 1.500 33.321 31.823 -0.003 0.000 0.994 62 V HN 0.519 nan 8.190 nan 0.000 0.431 63 K N 6.297 126.757 120.400 0.099 0.000 2.244 63 K HA 0.722 5.042 4.320 -0.000 0.000 0.260 63 K C -0.558 176.156 176.600 0.190 0.000 0.951 63 K CA -0.332 56.026 56.287 0.119 0.000 0.826 63 K CB 2.019 34.580 32.500 0.103 0.000 1.108 63 K HN 0.827 nan 8.250 nan 0.000 0.433 64 M N 1.054 120.706 119.600 0.087 0.000 2.716 64 M HA 0.574 5.054 4.480 -0.000 0.000 0.307 64 M C -0.816 175.577 176.300 0.154 0.000 1.223 64 M CA -0.924 54.412 55.300 0.060 0.000 0.871 64 M CB 2.465 34.905 32.600 -0.268 0.000 1.739 64 M HN 0.473 nan 8.290 nan 0.000 0.475 65 Q N -0.780 119.198 119.800 0.296 0.000 2.574 65 Q HA 0.521 4.861 4.340 -0.000 0.000 0.265 65 Q C -3.343 172.744 176.000 0.145 0.000 0.975 65 Q CA -1.574 54.347 55.803 0.197 0.000 0.923 65 Q CB 1.876 30.787 28.738 0.287 0.000 1.518 65 Q HN 0.400 nan 8.270 nan 0.000 0.401 66 P HA 0.434 nan 4.420 nan 0.000 0.271 66 P C -0.442 176.766 177.300 -0.153 0.000 1.216 66 P CA 0.431 63.249 63.100 -0.470 0.000 0.776 66 P CB 0.988 32.307 31.700 -0.635 0.000 0.881 67 G N 0.957 109.675 108.800 -0.136 0.000 2.600 67 G HA2 0.488 4.447 3.960 -0.000 0.000 0.293 67 G HA3 0.488 4.447 3.960 -0.000 0.000 0.293 67 G C -1.452 173.411 174.900 -0.063 0.000 1.408 67 G CA -0.606 44.462 45.100 -0.052 0.000 0.782 67 G HN 0.472 nan 8.290 nan 0.000 0.482 68 E N 0.759 120.940 120.200 -0.031 0.000 2.289 68 E HA 0.468 4.818 4.350 -0.000 0.000 0.278 68 E C -2.465 174.118 176.600 -0.027 0.000 1.032 68 E CA -1.622 54.760 56.400 -0.030 0.000 0.854 68 E CB 1.025 30.717 29.700 -0.013 0.000 1.046 68 E HN 0.127 nan 8.360 nan 0.000 0.409 69 P HA 0.199 nan 4.420 nan 0.000 0.275 69 P C -0.722 176.568 177.300 -0.017 0.000 1.270 69 P CA -0.435 62.650 63.100 -0.025 0.000 0.791 69 P CB 0.376 32.061 31.700 -0.025 0.000 1.089 70 A N 0.992 123.803 122.820 -0.015 0.000 2.401 70 A HA 0.345 4.665 4.320 -0.000 0.000 0.259 70 A C -1.537 176.042 177.584 -0.009 0.000 1.103 70 A CA -0.879 51.152 52.037 -0.010 0.000 0.789 70 A CB -0.722 18.272 19.000 -0.010 0.000 1.035 70 A HN 0.383 nan 8.150 nan 0.000 0.491 71 P HA -0.099 nan 4.420 nan 0.000 0.218 71 P C 0.663 177.960 177.300 -0.005 0.000 1.149 71 P CA 1.068 64.164 63.100 -0.006 0.000 0.817 71 P CB 0.276 31.974 31.700 -0.003 0.000 0.785 72 D N -1.136 119.261 120.400 -0.005 0.000 2.249 72 D HA -0.002 4.638 4.640 -0.000 0.000 0.205 72 D C 0.317 176.614 176.300 -0.005 0.000 0.962 72 D CA 1.151 55.148 54.000 -0.004 0.000 0.860 72 D CB 0.200 40.998 40.800 -0.003 0.000 0.955 72 D HN 0.236 nan 8.370 nan 0.000 0.505 73 T N 0.169 114.719 114.554 -0.006 0.000 3.150 73 T HA 0.498 4.848 4.350 -0.000 0.000 0.383 73 T C -2.817 171.878 174.700 -0.009 0.000 1.313 73 T CA -1.777 60.319 62.100 -0.007 0.000 1.235 73 T CB 1.989 70.853 68.868 -0.007 0.000 1.088 73 T HN -0.209 nan 8.240 nan 0.000 0.556 74 P HA 0.547 nan 4.420 nan 0.000 0.281 74 P C 0.300 177.596 177.300 -0.008 0.000 1.281 74 P CA -0.025 63.069 63.100 -0.011 0.000 0.811 74 P CB 0.617 32.310 31.700 -0.011 0.000 1.154 75 D N -2.109 118.286 120.400 -0.008 0.000 2.876 75 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 75 D C -0.467 175.835 176.300 0.004 0.000 1.014 75 D CA 1.075 55.073 54.000 -0.003 0.000 1.012 75 D CB -1.029 39.770 40.800 -0.002 0.000 1.080 75 D HN 0.387 nan 8.370 nan 0.000 0.438 76 R N -0.277 120.224 120.500 0.002 0.000 2.621 76 R HA 0.689 5.028 4.340 -0.000 0.000 0.292 76 R C 0.757 177.064 176.300 0.011 0.000 0.969 76 R CA -0.165 55.940 56.100 0.008 0.000 0.887 76 R CB 1.827 32.127 30.300 0.001 0.000 1.180 76 R HN 0.059 nan 8.270 nan 0.000 0.450 77 G N 0.859 109.676 108.800 0.029 0.000 2.684 77 G HA2 0.334 4.293 3.960 -0.000 0.000 0.255 77 G HA3 0.334 4.293 3.960 -0.000 0.000 0.255 77 G C -0.762 174.137 174.900 -0.001 0.000 1.219 77 G CA -0.282 44.843 45.100 0.041 0.000 0.901 77 G HN 0.315 nan 8.290 nan 0.000 0.548 78 V N 0.656 120.556 119.914 -0.024 0.000 2.588 78 V HA 0.435 4.555 4.120 -0.000 0.000 0.304 78 V C -0.166 175.854 176.094 -0.123 0.000 1.042 78 V CA -0.466 61.791 62.300 -0.073 0.000 0.877 78 V CB 1.585 33.351 31.823 -0.094 0.000 0.996 78 V HN 0.554 nan 8.190 nan 0.000 0.425 79 I N 5.615 126.121 120.570 -0.105 0.000 2.406 79 I HA 0.540 4.710 4.170 -0.000 0.000 0.290 79 I C -0.804 175.251 176.117 -0.103 0.000 0.999 79 I CA -0.425 60.806 61.300 -0.114 0.000 1.124 79 I CB 1.955 39.916 38.000 -0.065 0.000 1.289 79 I HN 0.439 nan 8.210 nan 0.000 0.441 80 I N 6.938 127.432 120.570 -0.126 0.000 2.495 80 I HA 0.260 4.430 4.170 -0.000 0.000 0.277 80 I C -0.380 175.762 176.117 0.041 0.000 1.045 80 I CA -0.664 60.606 61.300 -0.049 0.000 1.135 80 I CB 1.551 39.503 38.000 -0.079 0.000 1.241 80 I HN 0.208 nan 8.210 nan 0.000 0.469 81 V N 5.383 125.319 119.914 0.037 0.000 2.530 81 V HA 0.337 4.457 4.120 -0.000 0.000 0.282 81 V C -0.080 176.054 176.094 0.067 0.000 1.048 81 V CA -0.222 62.110 62.300 0.054 0.000 0.997 81 V CB 1.164 33.007 31.823 0.034 0.000 0.987 81 V HN 0.678 nan 8.190 nan 0.000 0.477 82 N N 1.824 120.570 118.700 0.076 0.000 2.331 82 N HA 0.795 5.535 4.740 -0.000 0.000 0.280 82 N C -1.069 174.469 175.510 0.047 0.000 1.155 82 N CA -0.248 52.842 53.050 0.067 0.000 0.822 82 N CB 2.152 40.692 38.487 0.088 0.000 1.619 82 N HN 0.949 nan 8.380 nan 0.000 0.476 83 A N 0.941 123.775 122.820 0.023 0.000 2.435 83 A HA 0.733 5.053 4.320 -0.000 0.000 0.304 83 A C -1.163 176.383 177.584 -0.063 0.000 1.064 83 A CA -0.444 51.585 52.037 -0.014 0.000 0.727 83 A CB 1.364 20.354 19.000 -0.017 0.000 1.284 83 A HN 0.620 nan 8.150 nan 0.000 0.415 84 E N 1.091 121.191 120.200 -0.167 0.000 2.182 84 E HA 0.480 4.830 4.350 -0.000 0.000 0.258 84 E C -1.199 175.099 176.600 -0.503 0.000 0.879 84 E CA -0.478 55.742 56.400 -0.299 0.000 0.754 84 E CB 1.058 30.559 29.700 -0.332 0.000 1.162 84 E HN 0.404 nan 8.360 nan 0.000 0.419 85 L N 5.586 126.470 121.223 -0.564 0.000 2.934 85 L HA 0.149 4.489 4.340 -0.000 0.000 0.233 85 L C -0.096 175.864 176.870 -1.515 0.000 1.358 85 L CA -0.187 54.200 54.840 -0.756 0.000 1.233 85 L CB -0.905 40.877 42.059 -0.462 0.000 1.594 85 L HN 0.410 nan 8.230 nan 0.000 0.439 86 V N -0.939 118.339 119.914 -1.060 0.000 3.388 86 V HA 0.125 4.244 4.120 -0.000 0.000 0.301 86 V C -1.956 173.893 176.094 -0.408 0.000 1.160 86 V CA -1.418 60.409 62.300 -0.789 0.000 1.277 86 V CB -0.699 30.941 31.823 -0.305 0.000 1.018 86 V HN 0.359 nan 8.190 nan 0.000 0.504 87 P HA 0.290 nan 4.420 nan 0.000 0.263 87 P C 0.469 177.833 177.300 0.106 0.000 1.195 87 P CA 0.911 64.192 63.100 0.302 0.000 0.762 87 P CB 0.402 32.260 31.700 0.263 0.000 0.799 88 L N 1.555 122.828 121.223 0.084 0.000 1.730 88 L HA -0.171 4.169 4.340 -0.000 0.000 0.496 88 L C 0.841 177.723 176.870 0.020 0.000 0.748 88 L CA 1.203 56.071 54.840 0.047 0.000 2.733 88 L CB -1.888 40.198 42.059 0.045 0.000 0.992 88 L HN 0.265 nan 8.230 nan 0.000 0.635 89 A N 0.494 123.302 122.820 -0.021 0.000 2.238 89 A HA 0.619 4.939 4.320 -0.000 0.000 0.208 89 A C 0.844 178.422 177.584 -0.010 0.000 1.177 89 A CA 1.092 53.104 52.037 -0.042 0.000 0.804 89 A CB -0.196 18.727 19.000 -0.129 0.000 0.823 89 A HN 1.034 nan 8.150 nan 0.000 0.482 90 S N -1.890 113.830 115.700 0.034 0.000 2.669 90 S HA 0.365 4.835 4.470 -0.000 0.000 0.304 90 S C -2.877 171.777 174.600 0.090 0.000 1.021 90 S CA -0.516 57.722 58.200 0.063 0.000 0.854 90 S CB 0.701 63.950 63.200 0.082 0.000 1.048 90 S HN -0.086 nan 8.310 nan 0.000 0.452 91 P HA 0.031 nan 4.420 nan 0.000 0.223 91 P C 0.876 178.215 177.300 0.065 0.000 1.144 91 P CA 1.030 64.164 63.100 0.057 0.000 0.783 91 P CB 0.175 31.898 31.700 0.039 0.000 0.771 92 T N -2.091 112.514 114.554 0.086 0.000 3.134 92 T HA 0.206 4.556 4.350 -0.000 0.000 0.260 92 T C -0.360 174.407 174.700 0.112 0.000 1.027 92 T CA -0.482 61.663 62.100 0.075 0.000 0.913 92 T CB -0.613 68.291 68.868 0.061 0.000 1.046 92 T HN -0.170 nan 8.240 nan 0.000 0.553 93 F N 2.775 122.725 119.950 -0.000 0.000 2.415 93 F HA 0.521 5.048 4.527 -0.000 0.000 0.348 93 F C 0.078 175.876 175.800 -0.003 0.000 1.119 93 F CA -1.253 56.745 58.000 -0.004 0.000 1.069 93 F CB 0.907 39.901 39.000 -0.010 0.000 1.124 93 F HN 0.007 nan 8.300 nan 0.000 0.472 94 E N 7.727 127.462 120.200 -0.775 0.000 2.204 94 E HA 0.443 4.793 4.350 -0.000 0.000 0.276 94 E C -2.637 173.524 176.600 -0.733 0.000 0.974 94 E CA -2.504 53.577 56.400 -0.531 0.000 0.815 94 E CB 1.427 30.915 29.700 -0.352 0.000 1.119 94 E HN 0.312 nan 8.360 nan 0.000 0.393 95 P HA 0.333 nan 4.420 nan 0.000 0.272 95 P C -0.348 176.909 177.300 -0.071 0.000 1.240 95 P CA 0.132 63.218 63.100 -0.024 0.000 0.791 95 P CB 0.812 32.537 31.700 0.042 0.000 0.978 96 G N -0.044 108.779 108.800 0.038 0.000 2.343 96 G HA2 0.099 4.059 3.960 -0.000 0.000 0.465 96 G HA3 0.099 4.059 3.960 -0.000 0.000 0.465 96 G C -3.017 171.924 174.900 0.067 0.000 1.282 96 G CA -1.017 44.096 45.100 0.022 0.000 0.996 96 G HN 0.447 nan 8.290 nan 0.000 0.521 97 P HA 0.324 nan 4.420 nan 0.000 0.269 97 P C -2.278 175.070 177.300 0.080 0.000 1.205 97 P CA -0.421 62.713 63.100 0.056 0.000 0.780 97 P CB -0.293 31.426 31.700 0.033 0.000 0.858 98 P HA 0.006 nan 4.420 nan 0.000 0.263 98 P C -0.006 177.346 177.300 0.086 0.000 1.195 98 P CA 0.192 63.358 63.100 0.111 0.000 0.762 98 P CB 0.190 31.936 31.700 0.077 0.000 0.799 99 D N 2.799 123.264 120.400 0.108 0.000 2.372 99 D HA -0.066 4.573 4.640 -0.000 0.000 0.243 99 D C 0.935 177.273 176.300 0.062 0.000 1.297 99 D CA -0.315 53.721 54.000 0.059 0.000 0.958 99 D CB 0.862 41.692 40.800 0.049 0.000 1.114 99 D HN 0.553 nan 8.370 nan 0.000 0.496 100 E N 0.059 120.285 120.200 0.044 0.000 2.338 100 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 100 E C 0.881 177.510 176.600 0.049 0.000 1.007 100 E CA 0.848 57.272 56.400 0.040 0.000 0.849 100 E CB -0.233 29.484 29.700 0.029 0.000 0.774 100 E HN 0.283 nan 8.360 nan 0.000 0.506 101 N N 0.622 119.360 118.700 0.063 0.000 2.368 101 N HA -0.039 4.700 4.740 -0.000 0.000 0.176 101 N C 1.622 177.171 175.510 0.065 0.000 1.021 101 N CA 0.968 54.057 53.050 0.064 0.000 0.888 101 N CB 0.003 38.533 38.487 0.072 0.000 0.995 101 N HN 0.087 nan 8.380 nan 0.000 0.437 102 S N 0.004 115.755 115.700 0.085 0.000 2.419 102 S HA 0.087 4.557 4.470 -0.000 0.000 0.233 102 S C 1.701 176.329 174.600 0.047 0.000 1.016 102 S CA 0.637 58.876 58.200 0.064 0.000 0.974 102 S CB -0.122 63.139 63.200 0.100 0.000 0.786 102 S HN 0.212 nan 8.310 nan 0.000 0.492 103 I N 1.176 121.776 120.570 0.050 0.000 2.296 103 I HA -0.102 4.068 4.170 -0.000 0.000 0.242 103 I C 2.575 178.714 176.117 0.036 0.000 1.087 103 I CA 1.428 62.753 61.300 0.041 0.000 1.393 103 I CB -0.495 37.528 38.000 0.039 0.000 1.093 103 I HN 0.490 nan 8.210 nan 0.000 0.421 104 E N 1.728 121.950 120.200 0.036 0.000 2.204 104 E HA -0.255 4.094 4.350 -0.000 0.000 0.195 104 E C 2.266 178.886 176.600 0.034 0.000 0.990 104 E CA 1.043 57.463 56.400 0.034 0.000 0.821 104 E CB -0.394 29.327 29.700 0.034 0.000 0.750 104 E HN 0.454 nan 8.360 nan 0.000 0.477 105 L N 0.791 122.035 121.223 0.035 0.000 2.017 105 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 105 L C 2.559 179.447 176.870 0.030 0.000 1.073 105 L CA 1.954 56.813 54.840 0.032 0.000 0.745 105 L CB -0.411 41.663 42.059 0.025 0.000 0.894 105 L HN 0.293 nan 8.230 nan 0.000 0.432 106 A N -0.259 122.578 122.820 0.029 0.000 1.930 106 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 106 A C 2.296 179.897 177.584 0.029 0.000 1.175 106 A CA 1.467 53.522 52.037 0.030 0.000 0.627 106 A CB -0.524 18.495 19.000 0.033 0.000 0.815 106 A HN 0.504 nan 8.150 nan 0.000 0.443 107 R N -0.470 120.047 120.500 0.028 0.000 2.120 107 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 107 R C 1.916 178.230 176.300 0.023 0.000 1.123 107 R CA 1.339 57.453 56.100 0.024 0.000 0.975 107 R CB -0.546 29.768 30.300 0.023 0.000 0.866 107 R HN 0.417 nan 8.270 nan 0.000 0.446 108 V N 0.469 120.399 119.914 0.027 0.000 2.283 108 V HA -0.184 3.936 4.120 -0.000 0.000 0.243 108 V C 2.390 178.500 176.094 0.026 0.000 1.039 108 V CA 1.437 63.754 62.300 0.028 0.000 1.016 108 V CB -0.392 31.453 31.823 0.036 0.000 0.650 108 V HN 0.071 nan 8.190 nan 0.000 0.449 109 V N 0.925 120.856 119.914 0.029 0.000 2.324 109 V HA -0.367 3.752 4.120 -0.000 0.000 0.250 109 V C 2.330 178.435 176.094 0.018 0.000 1.060 109 V CA 2.672 64.987 62.300 0.026 0.000 1.042 109 V CB -0.736 31.106 31.823 0.030 0.000 0.650 109 V HN 0.741 nan 8.190 nan 0.000 0.450 110 D N -0.684 119.727 120.400 0.018 0.000 2.144 110 D HA -0.188 4.452 4.640 -0.000 0.000 0.200 110 D C 2.319 178.622 176.300 0.006 0.000 0.978 110 D CA 1.266 55.273 54.000 0.011 0.000 0.833 110 D CB -0.053 40.754 40.800 0.012 0.000 0.961 110 D HN 0.279 nan 8.370 nan 0.000 0.470 111 R N -0.458 120.048 120.500 0.010 0.000 2.070 111 R HA -0.021 4.319 4.340 -0.000 0.000 0.233 111 R C 2.486 178.788 176.300 0.004 0.000 1.137 111 R CA 1.602 57.706 56.100 0.008 0.000 0.945 111 R CB -0.736 29.572 30.300 0.012 0.000 0.845 111 R HN 0.287 nan 8.270 nan 0.000 0.430 112 G N 0.829 109.632 108.800 0.006 0.000 2.491 112 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 112 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 112 G C 1.424 176.318 174.900 -0.011 0.000 1.180 112 G CA 1.227 46.326 45.100 -0.002 0.000 0.774 112 G HN 0.246 nan 8.290 nan 0.000 0.562 113 I N 0.356 120.920 120.570 -0.010 0.000 2.208 113 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 113 I C 2.817 178.924 176.117 -0.017 0.000 1.097 113 I CA 1.688 62.978 61.300 -0.017 0.000 1.363 113 I CB -0.220 37.772 38.000 -0.013 0.000 1.051 113 I HN 0.182 nan 8.210 nan 0.000 0.413 114 R N 0.956 121.449 120.500 -0.012 0.000 2.055 114 R HA -0.113 4.227 4.340 -0.000 0.000 0.226 114 R C 2.101 178.395 176.300 -0.010 0.000 1.135 114 R CA 1.161 57.254 56.100 -0.011 0.000 0.959 114 R CB -0.089 30.205 30.300 -0.009 0.000 0.854 114 R HN 0.168 nan 8.270 nan 0.000 0.431 115 E N 0.828 121.023 120.200 -0.008 0.000 2.265 115 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 115 E C 1.785 178.379 176.600 -0.010 0.000 0.996 115 E CA 1.461 57.857 56.400 -0.006 0.000 0.832 115 E CB 0.039 29.738 29.700 -0.002 0.000 0.756 115 E HN 0.520 nan 8.360 nan 0.000 0.491 116 S N -0.290 115.400 115.700 -0.016 0.000 2.528 116 S HA 0.012 4.482 4.470 -0.000 0.000 0.219 116 S C 0.484 175.070 174.600 -0.022 0.000 0.985 116 S CA 0.144 58.331 58.200 -0.022 0.000 0.914 116 S CB 0.041 63.222 63.200 -0.032 0.000 0.776 116 S HN 0.188 nan 8.310 nan 0.000 0.526 117 E N 0.022 120.211 120.200 -0.018 0.000 2.553 117 E HA -0.225 4.125 4.350 -0.000 0.000 0.264 117 E C 0.977 177.565 176.600 -0.021 0.000 1.068 117 E CA 0.298 56.688 56.400 -0.017 0.000 0.774 117 E CB -1.826 27.866 29.700 -0.013 0.000 1.349 117 E HN 0.677 nan 8.360 nan 0.000 0.404 118 A N -0.385 122.419 122.820 -0.027 0.000 1.902 118 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 118 A C 1.159 178.725 177.584 -0.030 0.000 1.181 118 A CA 1.352 53.368 52.037 -0.035 0.000 0.623 118 A CB 0.455 19.430 19.000 -0.042 0.000 0.818 118 A HN 0.137 nan 8.150 nan 0.000 0.443 119 V N 0.823 120.722 119.914 -0.025 0.000 2.547 119 V HA 0.248 4.368 4.120 -0.000 0.000 0.299 119 V C -0.654 175.434 176.094 -0.010 0.000 1.040 119 V CA -0.751 61.536 62.300 -0.021 0.000 0.913 119 V CB 1.699 33.504 31.823 -0.030 0.000 0.992 119 V HN 0.362 nan 8.190 nan 0.000 0.449 120 D N 3.692 124.093 120.400 0.001 0.000 2.470 120 D HA 0.173 4.813 4.640 -0.000 0.000 0.226 120 D C 1.186 177.498 176.300 0.021 0.000 1.196 120 D CA 0.152 54.159 54.000 0.011 0.000 0.979 120 D CB 0.629 41.441 40.800 0.020 0.000 1.059 120 D HN 0.465 nan 8.370 nan 0.000 0.515 121 L N 2.038 123.268 121.223 0.013 0.000 2.187 121 L HA -0.240 4.099 4.340 -0.000 0.000 0.213 121 L C 2.408 179.298 176.870 0.034 0.000 1.100 121 L CA 1.156 56.007 54.840 0.018 0.000 0.765 121 L CB -0.452 41.610 42.059 0.006 0.000 0.904 121 L HN 0.352 nan 8.230 nan 0.000 0.437 122 S N -0.182 115.536 115.700 0.030 0.000 2.355 122 S HA -0.160 4.310 4.470 -0.000 0.000 0.222 122 S C 1.677 176.309 174.600 0.053 0.000 1.031 122 S CA 0.588 58.807 58.200 0.032 0.000 0.993 122 S CB -0.313 62.900 63.200 0.020 0.000 0.859 122 S HN 0.383 nan 8.310 nan 0.000 0.453 123 K N 1.188 121.625 120.400 0.063 0.000 2.643 123 K HA 0.195 4.515 4.320 -0.000 0.000 0.193 123 K C 0.897 177.596 176.600 0.165 0.000 1.027 123 K CA 0.269 56.611 56.287 0.092 0.000 1.033 123 K CB -0.370 32.181 32.500 0.085 0.000 0.827 123 K HN 0.461 nan 8.250 nan 0.000 0.500 124 L N 0.633 121.954 121.223 0.164 0.000 2.640 124 L HA 0.123 4.463 4.340 -0.000 0.000 0.230 124 L C 0.472 177.496 176.870 0.257 0.000 1.123 124 L CA -0.182 54.828 54.840 0.283 0.000 0.900 124 L CB 0.746 42.926 42.059 0.202 0.000 1.146 124 L HN -0.100 nan 8.230 nan 0.000 0.484 125 V N 0.616 120.604 119.914 0.124 0.000 2.583 125 V HA 0.143 4.263 4.120 -0.000 0.000 0.287 125 V C 0.919 177.003 176.094 -0.016 0.000 1.051 125 V CA 0.457 62.774 62.300 0.029 0.000 1.010 125 V CB 2.092 33.923 31.823 0.014 0.000 0.988 125 V HN 0.141 nan 8.190 nan 0.000 0.478 126 I N 3.241 123.746 120.570 -0.110 0.000 3.393 126 I HA 0.294 4.463 4.170 -0.000 0.000 0.250 126 I C 0.535 176.594 176.117 -0.097 0.000 1.122 126 I CA 0.171 61.382 61.300 -0.149 0.000 1.484 126 I CB 0.340 38.146 38.000 -0.324 0.000 1.468 126 I HN 0.518 nan 8.210 nan 0.000 0.461 127 E N 1.640 121.781 120.200 -0.099 0.000 2.182 127 E HA 0.134 4.484 4.350 -0.000 0.000 0.258 127 E C 0.065 176.634 176.600 -0.052 0.000 0.879 127 E CA -0.269 56.092 56.400 -0.064 0.000 0.754 127 E CB 1.594 31.256 29.700 -0.064 0.000 1.162 127 E HN 0.115 nan 8.360 nan 0.000 0.419 128 E N 1.915 122.094 120.200 -0.036 0.000 2.236 128 E HA -0.234 4.116 4.350 -0.000 0.000 0.205 128 E C 1.521 178.106 176.600 -0.026 0.000 1.028 128 E CA 1.665 58.049 56.400 -0.026 0.000 0.827 128 E CB 0.115 29.804 29.700 -0.018 0.000 0.735 128 E HN 0.729 nan 8.360 nan 0.000 0.470 129 G N -0.235 108.548 108.800 -0.028 0.000 2.490 129 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.211 129 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.211 129 G C 1.200 176.083 174.900 -0.028 0.000 1.159 129 G CA 0.408 45.493 45.100 -0.024 0.000 0.819 129 G HN 0.249 nan 8.290 nan 0.000 0.539 130 E N -1.248 118.929 120.200 -0.038 0.000 2.835 130 E HA 0.197 4.547 4.350 -0.000 0.000 0.183 130 E C -0.395 176.169 176.600 -0.061 0.000 0.934 130 E CA -0.190 56.186 56.400 -0.040 0.000 1.324 130 E CB 0.437 30.120 29.700 -0.029 0.000 1.038 130 E HN 0.125 nan 8.360 nan 0.000 0.481 131 K N 1.391 121.742 120.400 -0.082 0.000 2.535 131 K HA 0.512 4.831 4.320 -0.000 0.000 0.253 131 K C -1.789 174.708 176.600 -0.171 0.000 0.953 131 K CA -0.592 55.615 56.287 -0.133 0.000 0.863 131 K CB 1.987 34.401 32.500 -0.145 0.000 1.111 131 K HN 0.005 nan 8.250 nan 0.000 0.431 132 V N 4.143 123.939 119.914 -0.195 0.000 3.188 132 V HA 0.502 4.622 4.120 -0.000 0.000 0.305 132 V C -1.469 174.507 176.094 -0.196 0.000 1.232 132 V CA -0.920 61.274 62.300 -0.177 0.000 1.043 132 V CB 1.496 33.280 31.823 -0.066 0.000 1.068 132 V HN 0.837 nan 8.190 nan 0.000 0.439 133 W N 3.415 124.665 121.300 -0.082 0.000 2.202 133 W HA 0.593 5.253 4.660 -0.000 0.000 0.332 133 W C 0.081 176.513 176.519 -0.145 0.000 1.263 133 W CA -0.405 56.868 57.345 -0.120 0.000 1.223 133 W CB 0.844 30.244 29.460 -0.100 0.000 1.128 133 W HN 0.338 nan 8.180 nan 0.000 0.573 134 I N 4.323 125.037 120.570 0.241 0.000 2.495 134 I HA 0.103 4.273 4.170 -0.000 0.000 0.277 134 I C -0.711 175.271 176.117 -0.224 0.000 1.045 134 I CA -0.790 60.460 61.300 -0.083 0.000 1.135 134 I CB 0.837 38.735 38.000 -0.169 0.000 1.241 134 I HN -0.052 nan 8.210 nan 0.000 0.469 135 V N 6.759 126.533 119.914 -0.234 0.000 2.405 135 V HA 0.188 4.308 4.120 -0.000 0.000 0.264 135 V C -0.175 175.763 176.094 -0.260 0.000 1.048 135 V CA 0.025 62.211 62.300 -0.190 0.000 0.966 135 V CB 0.186 31.931 31.823 -0.130 0.000 1.015 135 V HN 0.345 nan 8.190 nan 0.000 0.477 136 F N 4.036 123.984 119.950 -0.004 0.000 2.334 136 F HA 0.413 4.940 4.527 0.000 0.000 0.367 136 F C 0.286 176.086 175.800 -0.000 0.000 1.115 136 F CA -0.567 57.437 58.000 0.008 0.000 1.116 136 F CB 1.372 40.383 39.000 0.020 0.000 1.230 136 F HN 0.197 nan 8.300 nan 0.000 0.484 137 V N 3.788 123.789 119.914 0.145 0.000 2.385 137 V HA 0.191 4.311 4.120 -0.000 0.000 0.269 137 V C -0.257 175.904 176.094 0.112 0.000 1.043 137 V CA -0.422 61.937 62.300 0.097 0.000 0.906 137 V CB 0.971 32.825 31.823 0.051 0.000 0.995 137 V HN 0.601 nan 8.190 nan 0.000 0.467 138 D N 5.199 125.658 120.400 0.099 0.000 2.481 138 D HA 0.457 5.097 4.640 -0.000 0.000 0.246 138 D C -0.486 175.863 176.300 0.082 0.000 1.109 138 D CA -0.252 53.803 54.000 0.092 0.000 0.845 138 D CB 2.203 43.057 40.800 0.090 0.000 1.160 138 D HN 0.356 nan 8.370 nan 0.000 0.534 139 I N 2.243 122.854 120.570 0.068 0.000 2.396 139 I HA 0.143 4.313 4.170 -0.000 0.000 0.292 139 I C 0.231 176.390 176.117 0.069 0.000 0.999 139 I CA -0.314 61.022 61.300 0.061 0.000 1.310 139 I CB 1.126 39.145 38.000 0.032 0.000 1.404 139 I HN 0.234 nan 8.210 nan 0.000 0.496 140 H N 5.836 124.890 119.070 -0.025 0.000 3.108 140 H HA 0.439 4.995 4.556 -0.000 0.000 0.301 140 H C -0.764 174.530 175.328 -0.056 0.000 1.139 140 H CA -0.619 55.400 56.048 -0.048 0.000 1.552 140 H CB 1.517 31.256 29.762 -0.038 0.000 1.663 140 H HN 0.757 nan 8.280 nan 0.000 0.517 141 A N 4.681 127.442 122.820 -0.099 0.000 2.511 141 A HA 0.192 4.512 4.320 -0.000 0.000 0.242 141 A C 0.681 178.276 177.584 0.018 0.000 1.069 141 A CA 0.034 52.037 52.037 -0.055 0.000 0.763 141 A CB 0.323 19.242 19.000 -0.136 0.000 1.001 141 A HN 0.805 nan 8.150 nan 0.000 0.498 142 L N 0.388 121.633 121.223 0.035 0.000 2.526 142 L HA 0.316 4.656 4.340 -0.000 0.000 0.210 142 L C 0.039 176.917 176.870 0.014 0.000 1.048 142 L CA 0.175 55.040 54.840 0.043 0.000 0.852 142 L CB 0.219 42.303 42.059 0.043 0.000 1.128 142 L HN 0.586 nan 8.230 nan 0.000 0.482 143 D N 0.298 120.703 120.400 0.008 0.000 2.788 143 D HA 0.218 4.858 4.640 -0.000 0.000 0.247 143 D C -1.643 174.660 176.300 0.005 0.000 1.236 143 D CA -0.282 53.722 54.000 0.007 0.000 0.898 143 D CB 2.165 42.972 40.800 0.010 0.000 1.401 143 D HN -0.026 nan 8.370 nan 0.000 0.549 144 D N 2.077 122.480 120.400 0.004 0.000 2.441 144 D HA 0.285 4.925 4.640 -0.000 0.000 0.231 144 D C -0.731 175.578 176.300 0.014 0.000 1.073 144 D CA -0.442 53.562 54.000 0.006 0.000 0.850 144 D CB 0.894 41.694 40.800 0.001 0.000 1.062 144 D HN 0.087 nan 8.370 nan 0.000 0.524 145 D N 3.183 123.593 120.400 0.016 0.000 2.788 145 D HA 0.386 5.026 4.640 -0.000 0.000 0.289 145 D C -0.126 176.184 176.300 0.016 0.000 1.340 145 D CA 0.114 54.124 54.000 0.016 0.000 0.831 145 D CB -0.005 40.804 40.800 0.016 0.000 1.103 145 D HN 0.654 nan 8.370 nan 0.000 0.476 146 G N 1.556 110.366 108.800 0.016 0.000 2.907 146 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 146 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 146 G C 0.047 174.957 174.900 0.017 0.000 1.115 146 G CA -0.414 44.694 45.100 0.013 0.000 0.760 146 G HN 0.447 nan 8.290 nan 0.000 0.620 147 N N -0.236 118.474 118.700 0.017 0.000 2.727 147 N HA -0.181 4.559 4.740 -0.000 0.000 0.251 147 N C 1.589 177.129 175.510 0.049 0.000 1.040 147 N CA 0.637 53.704 53.050 0.030 0.000 0.712 147 N CB -0.640 37.857 38.487 0.017 0.000 0.912 147 N HN 0.716 nan 8.380 nan 0.000 0.545 148 L N -0.130 121.115 121.223 0.036 0.000 2.187 148 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 148 L C 2.355 179.252 176.870 0.045 0.000 1.100 148 L CA 1.226 56.086 54.840 0.034 0.000 0.765 148 L CB -0.252 41.815 42.059 0.013 0.000 0.904 148 L HN 0.526 nan 8.230 nan 0.000 0.437 149 L N -0.132 121.121 121.223 0.051 0.000 1.976 149 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 149 L C 1.978 178.896 176.870 0.079 0.000 1.071 149 L CA 2.032 56.907 54.840 0.058 0.000 0.746 149 L CB -0.660 41.433 42.059 0.057 0.000 0.890 149 L HN 0.177 nan 8.230 nan 0.000 0.432 150 D N 0.091 120.557 120.400 0.111 0.000 2.144 150 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 150 D C 2.218 178.596 176.300 0.130 0.000 0.984 150 D CA 1.474 55.567 54.000 0.154 0.000 0.834 150 D CB -0.350 40.622 40.800 0.287 0.000 0.955 150 D HN 0.530 nan 8.370 nan 0.000 0.465 151 A N 0.420 123.308 122.820 0.115 0.000 1.933 151 A HA -0.152 4.167 4.320 -0.000 0.000 0.218 151 A C 2.385 180.009 177.584 0.067 0.000 1.175 151 A CA 1.773 53.862 52.037 0.086 0.000 0.628 151 A CB -0.425 18.617 19.000 0.069 0.000 0.814 151 A HN 0.174 nan 8.150 nan 0.000 0.444 152 S N -0.376 115.361 115.700 0.062 0.000 2.395 152 S HA 0.123 4.593 4.470 -0.000 0.000 0.225 152 S C 2.223 176.857 174.600 0.057 0.000 1.027 152 S CA 0.829 59.060 58.200 0.052 0.000 0.965 152 S CB -0.286 62.938 63.200 0.040 0.000 0.812 152 S HN 0.770 nan 8.310 nan 0.000 0.482 153 A N 1.020 123.878 122.820 0.063 0.000 2.014 153 A HA 0.066 4.386 4.320 -0.000 0.000 0.218 153 A C 2.000 179.631 177.584 0.078 0.000 1.163 153 A CA 0.891 52.963 52.037 0.058 0.000 0.652 153 A CB -0.409 18.624 19.000 0.054 0.000 0.808 153 A HN 0.371 nan 8.150 nan 0.000 0.449 154 L N -0.586 120.699 121.223 0.102 0.000 2.068 154 L HA 0.099 4.439 4.340 -0.000 0.000 0.204 154 L C 2.804 179.772 176.870 0.163 0.000 1.076 154 L CA 1.881 56.824 54.840 0.172 0.000 0.753 154 L CB -1.088 41.047 42.059 0.127 0.000 0.910 154 L HN 0.343 nan 8.230 nan 0.000 0.439 155 A N -0.809 122.063 122.820 0.087 0.000 1.933 155 A HA -0.092 4.227 4.320 -0.000 0.000 0.218 155 A C 2.428 180.054 177.584 0.070 0.000 1.175 155 A CA 1.679 53.752 52.037 0.061 0.000 0.628 155 A CB -0.929 18.094 19.000 0.038 0.000 0.814 155 A HN 0.462 nan 8.150 nan 0.000 0.444 156 A N -0.011 122.849 122.820 0.067 0.000 1.851 156 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 156 A C 2.082 179.699 177.584 0.056 0.000 1.195 156 A CA 1.871 53.939 52.037 0.052 0.000 0.622 156 A CB -0.723 18.302 19.000 0.042 0.000 0.831 156 A HN 0.662 nan 8.150 nan 0.000 0.444 157 I N -0.259 120.353 120.570 0.070 0.000 2.454 157 I HA -0.133 4.037 4.170 -0.000 0.000 0.254 157 I C 2.464 178.656 176.117 0.125 0.000 1.156 157 I CA 1.121 62.454 61.300 0.055 0.000 1.433 157 I CB -0.429 37.563 38.000 -0.013 0.000 1.082 157 I HN 0.308 nan 8.210 nan 0.000 0.432 158 A N 0.323 123.264 122.820 0.202 0.000 1.873 158 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 158 A C 2.517 180.149 177.584 0.079 0.000 1.186 158 A CA 1.589 53.739 52.037 0.189 0.000 0.616 158 A CB -1.273 17.794 19.000 0.112 0.000 0.823 158 A HN 0.481 nan 8.150 nan 0.000 0.442 159 A N 0.020 122.870 122.820 0.050 0.000 1.865 159 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 159 A C 2.164 179.752 177.584 0.006 0.000 1.191 159 A CA 1.576 53.625 52.037 0.020 0.000 0.623 159 A CB -0.827 18.184 19.000 0.018 0.000 0.826 159 A HN 0.468 nan 8.150 nan 0.000 0.444 160 L N -1.327 119.899 121.223 0.006 0.000 2.051 160 L HA -0.261 4.079 4.340 -0.000 0.000 0.214 160 L C 2.749 179.608 176.870 -0.019 0.000 1.076 160 L CA 1.810 56.639 54.840 -0.018 0.000 0.758 160 L CB -0.487 41.561 42.059 -0.019 0.000 0.890 160 L HN 0.457 nan 8.230 nan 0.000 0.433 161 M N -0.878 118.729 119.600 0.012 0.000 2.630 161 M HA -0.088 4.391 4.480 -0.000 0.000 0.254 161 M C 0.369 176.673 176.300 0.006 0.000 1.092 161 M CA 0.940 56.251 55.300 0.018 0.000 1.087 161 M CB -0.027 32.612 32.600 0.065 0.000 1.453 161 M HN 0.254 nan 8.290 nan 0.000 0.509 162 N N 0.218 118.915 118.700 -0.005 0.000 2.541 162 N HA 0.147 4.887 4.740 -0.000 0.000 0.297 162 N C -0.822 174.664 175.510 -0.041 0.000 1.503 162 N CA 0.092 53.131 53.050 -0.018 0.000 0.919 162 N CB 0.977 39.458 38.487 -0.010 0.000 1.305 162 N HN -0.004 nan 8.380 nan 0.000 0.501 163 T N 1.010 115.525 114.554 -0.064 0.000 2.767 163 T HA 0.216 4.566 4.350 -0.000 0.000 0.288 163 T C 0.223 174.833 174.700 -0.151 0.000 0.963 163 T CA -0.150 61.886 62.100 -0.106 0.000 1.019 163 T CB 1.714 70.506 68.868 -0.127 0.000 0.923 163 T HN 0.047 nan 8.240 nan 0.000 0.468 164 K N 3.455 123.760 120.400 -0.159 0.000 2.307 164 K HA 0.498 4.818 4.320 -0.000 0.000 0.263 164 K C -0.637 175.787 176.600 -0.294 0.000 0.973 164 K CA -0.644 55.525 56.287 -0.196 0.000 0.846 164 K CB 0.795 33.231 32.500 -0.107 0.000 1.100 164 K HN 0.335 nan 8.250 nan 0.000 0.438 165 V N 6.771 126.384 119.914 -0.501 0.000 2.529 165 V HA 0.126 4.245 4.120 -0.000 0.000 0.292 165 V C -1.947 173.951 176.094 -0.327 0.000 1.028 165 V CA -1.213 60.689 62.300 -0.663 0.000 1.074 165 V CB 0.801 31.948 31.823 -1.126 0.000 0.958 165 V HN 0.790 nan 8.190 nan 0.000 0.481 166 P HA 0.300 nan 4.420 nan 0.000 0.214 166 P C 0.602 178.163 177.300 0.435 0.000 1.826 166 P CA -0.104 63.090 63.100 0.156 0.000 0.977 166 P CB 0.617 32.513 31.700 0.326 0.000 1.930 167 A N 2.364 125.390 122.820 0.343 0.000 1.827 167 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 167 A C 1.004 178.828 177.584 0.399 0.000 1.212 167 A CA 1.098 53.414 52.037 0.464 0.000 0.624 167 A CB -1.442 17.796 19.000 0.396 0.000 0.853 167 A HN 0.447 nan 8.150 nan 0.000 0.450 168 E N -1.051 119.303 120.200 0.256 0.000 2.492 168 E HA 0.164 4.514 4.350 -0.000 0.000 0.266 168 E C 0.732 177.426 176.600 0.156 0.000 1.047 168 E CA 0.543 57.047 56.400 0.174 0.000 0.968 168 E CB 0.246 30.015 29.700 0.115 0.000 0.960 168 E HN 0.610 nan 8.360 nan 0.000 0.452 169 R N 1.230 121.766 120.500 0.059 0.000 3.606 169 R HA -0.243 4.097 4.340 -0.000 0.000 0.439 169 R C -0.011 176.141 176.300 -0.246 0.000 0.585 169 R CA 1.958 58.006 56.100 -0.087 0.000 1.521 169 R CB -2.077 28.153 30.300 -0.117 0.000 2.112 169 R HN 0.662 nan 8.270 nan 0.000 0.375 170 F N 2.097 122.114 119.950 0.112 0.000 2.721 170 F HA 0.322 4.848 4.527 -0.000 0.000 0.301 170 F C 0.753 176.585 175.800 0.053 0.000 1.096 170 F CA 0.608 58.663 58.000 0.091 0.000 1.308 170 F CB 0.456 39.537 39.000 0.135 0.000 1.086 170 F HN 0.058 nan 8.300 nan 0.000 0.587 171 D N 1.044 121.558 120.400 0.191 0.000 2.775 171 D HA -0.173 4.467 4.640 -0.000 0.000 0.235 171 D C 0.527 176.902 176.300 0.126 0.000 1.120 171 D CA 0.458 54.532 54.000 0.123 0.000 0.708 171 D CB -1.283 39.561 40.800 0.075 0.000 1.084 171 D HN 0.314 nan 8.370 nan 0.000 0.434 172 L N -0.576 120.754 121.223 0.178 0.000 2.906 172 L HA 0.407 4.747 4.340 -0.000 0.000 0.255 172 L C 1.376 178.344 176.870 0.163 0.000 1.166 172 L CA 0.590 55.518 54.840 0.146 0.000 0.977 172 L CB 1.037 43.185 42.059 0.148 0.000 1.313 172 L HN 0.368 nan 8.230 nan 0.000 0.549 173 G N -0.073 108.822 108.800 0.158 0.000 2.280 173 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.277 173 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.277 173 G C -1.300 173.696 174.900 0.161 0.000 1.288 173 G CA -0.705 44.477 45.100 0.137 0.000 1.075 173 G HN -0.013 nan 8.290 nan 0.000 0.480 174 E N 0.140 120.432 120.200 0.153 0.000 2.283 174 E HA 0.428 4.778 4.350 -0.000 0.000 0.267 174 E C -0.843 175.903 176.600 0.244 0.000 1.045 174 E CA -0.677 55.817 56.400 0.157 0.000 0.884 174 E CB 0.727 30.493 29.700 0.109 0.000 1.106 174 E HN 0.328 nan 8.360 nan 0.000 0.408 175 D N 2.654 123.167 120.400 0.190 0.000 2.371 175 D HA 0.111 4.751 4.640 -0.000 0.000 0.256 175 D C -0.581 175.844 176.300 0.208 0.000 1.193 175 D CA 0.500 54.599 54.000 0.165 0.000 0.881 175 D CB 0.161 41.006 40.800 0.075 0.000 1.143 175 D HN 0.266 nan 8.370 nan 0.000 0.473 176 Y N 0.325 120.629 120.300 0.007 0.000 2.659 176 Y HA 0.549 5.099 4.550 -0.000 0.000 0.333 176 Y C -0.413 175.466 175.900 -0.034 0.000 1.064 176 Y CA -1.646 56.451 58.100 -0.006 0.000 1.141 176 Y CB 0.638 39.101 38.460 0.004 0.000 1.316 176 Y HN 0.104 nan 8.280 nan 0.000 0.509 177 L N 1.675 122.913 121.223 0.026 0.000 2.350 177 L HA 0.522 4.862 4.340 -0.000 0.000 0.275 177 L C -0.265 176.552 176.870 -0.088 0.000 1.099 177 L CA -0.803 53.990 54.840 -0.078 0.000 0.808 177 L CB 1.095 43.149 42.059 -0.009 0.000 1.149 177 L HN 0.854 nan 8.230 nan 0.000 0.442 178 L N 4.809 125.931 121.223 -0.168 0.000 2.410 178 L HA 0.252 4.592 4.340 -0.000 0.000 0.273 178 L C -1.665 175.188 176.870 -0.029 0.000 1.152 178 L CA -1.006 53.751 54.840 -0.138 0.000 0.855 178 L CB 0.596 42.545 42.059 -0.182 0.000 1.129 178 L HN 0.531 nan 8.230 nan 0.000 0.463 179 P HA 0.031 nan 4.420 nan 0.000 0.268 179 P C -0.725 176.576 177.300 0.001 0.000 1.485 179 P CA -0.062 63.056 63.100 0.030 0.000 1.102 179 P CB 0.363 32.097 31.700 0.057 0.000 1.501 180 V N 5.976 125.884 119.914 -0.010 0.000 2.432 180 V HA 0.168 4.288 4.120 -0.000 0.000 0.271 180 V C 1.813 177.896 176.094 -0.019 0.000 1.046 180 V CA -0.123 62.165 62.300 -0.020 0.000 0.945 180 V CB 0.835 32.644 31.823 -0.025 0.000 0.992 180 V HN 0.511 nan 8.190 nan 0.000 0.471 181 R N 2.018 122.503 120.500 -0.024 0.000 2.437 181 R HA 0.436 4.776 4.340 -0.000 0.000 0.257 181 R C -0.160 176.117 176.300 -0.038 0.000 0.927 181 R CA -0.350 55.736 56.100 -0.024 0.000 1.078 181 R CB 0.670 30.961 30.300 -0.015 0.000 1.161 181 R HN 0.582 nan 8.270 nan 0.000 0.529 182 D N 0.092 120.459 120.400 -0.054 0.000 2.677 182 D HA 0.381 5.021 4.640 -0.000 0.000 0.298 182 D C -1.534 174.697 176.300 -0.115 0.000 1.250 182 D CA -0.767 53.189 54.000 -0.073 0.000 0.888 182 D CB 2.233 42.998 40.800 -0.059 0.000 1.397 182 D HN 0.016 nan 8.370 nan 0.000 0.461 183 L N 1.874 123.008 121.223 -0.149 0.000 2.470 183 L HA 0.325 4.665 4.340 -0.000 0.000 0.256 183 L C -2.519 174.225 176.870 -0.210 0.000 1.357 183 L CA -1.231 53.463 54.840 -0.243 0.000 0.902 183 L CB 1.778 43.612 42.059 -0.375 0.000 1.121 183 L HN 0.059 nan 8.230 nan 0.000 0.507 184 P HA 0.046 nan 4.420 nan 0.000 0.261 184 P C -0.973 176.258 177.300 -0.114 0.000 1.173 184 P CA 0.343 63.385 63.100 -0.097 0.000 0.760 184 P CB 0.752 32.416 31.700 -0.059 0.000 0.783 185 V N 2.318 122.184 119.914 -0.081 0.000 2.841 185 V HA 0.559 4.679 4.120 -0.000 0.000 0.310 185 V C -0.181 175.910 176.094 -0.006 0.000 1.090 185 V CA -0.629 61.638 62.300 -0.054 0.000 0.930 185 V CB 2.287 34.061 31.823 -0.082 0.000 1.014 185 V HN 0.617 nan 8.190 nan 0.000 0.425 186 S N 2.972 118.692 115.700 0.032 0.000 2.502 186 S HA 0.807 5.277 4.470 -0.000 0.000 0.304 186 S C -1.058 173.625 174.600 0.138 0.000 1.097 186 S CA -0.647 57.594 58.200 0.068 0.000 1.045 186 S CB 1.790 65.031 63.200 0.067 0.000 1.019 186 S HN 0.505 nan 8.310 nan 0.000 0.481 187 V N 3.748 123.752 119.914 0.149 0.000 2.347 187 V HA 0.492 4.612 4.120 -0.000 0.000 0.280 187 V C 0.104 176.278 176.094 0.133 0.000 1.021 187 V CA -0.360 62.086 62.300 0.244 0.000 0.847 187 V CB 1.332 33.289 31.823 0.223 0.000 0.990 187 V HN 1.041 nan 8.190 nan 0.000 0.444 188 T N 3.693 118.313 114.554 0.110 0.000 2.859 188 T HA 0.575 4.924 4.350 -0.000 0.000 0.281 188 T C -0.147 174.537 174.700 -0.028 0.000 1.005 188 T CA -0.400 61.725 62.100 0.042 0.000 1.025 188 T CB 1.435 70.331 68.868 0.047 0.000 0.977 188 T HN 0.640 nan 8.240 nan 0.000 0.458 189 S N 2.276 117.968 115.700 -0.013 0.000 2.538 189 S HA 0.450 4.920 4.470 -0.000 0.000 0.288 189 S C -0.677 173.922 174.600 -0.001 0.000 1.108 189 S CA -0.775 57.410 58.200 -0.026 0.000 0.971 189 S CB 1.282 64.454 63.200 -0.048 0.000 1.041 189 S HN 0.653 nan 8.310 nan 0.000 0.483 190 L N 4.093 125.314 121.223 -0.003 0.000 2.454 190 L HA 0.318 4.658 4.340 -0.000 0.000 0.284 190 L C -1.061 175.793 176.870 -0.026 0.000 1.139 190 L CA -0.355 54.469 54.840 -0.025 0.000 0.911 190 L CB -0.314 41.735 42.059 -0.016 0.000 1.262 190 L HN 0.594 nan 8.230 nan 0.000 0.453 191 I N 4.924 125.434 120.570 -0.099 0.000 2.648 191 I HA 0.023 4.193 4.170 -0.000 0.000 0.284 191 I C 0.126 176.130 176.117 -0.190 0.000 1.153 191 I CA 0.665 61.887 61.300 -0.130 0.000 1.426 191 I CB 1.111 38.977 38.000 -0.222 0.000 1.381 191 I HN 0.195 nan 8.210 nan 0.000 0.571 192 V N 6.356 126.199 119.914 -0.117 0.000 2.612 192 V HA 0.628 4.748 4.120 -0.000 0.000 0.301 192 V C 0.731 176.773 176.094 -0.087 0.000 1.059 192 V CA -0.029 62.206 62.300 -0.109 0.000 0.886 192 V CB 0.869 32.645 31.823 -0.079 0.000 1.007 192 V HN 1.080 nan 8.190 nan 0.000 0.426 193 G N 4.968 113.731 108.800 -0.062 0.000 2.690 193 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.334 193 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.334 193 G C 0.604 175.486 174.900 -0.029 0.000 1.250 193 G CA 1.028 46.106 45.100 -0.036 0.000 0.994 193 G HN 1.183 nan 8.290 nan 0.000 0.549 194 N N 1.140 119.806 118.700 -0.056 0.000 2.200 194 N HA 0.169 4.909 4.740 -0.000 0.000 0.224 194 N C 0.200 175.635 175.510 -0.125 0.000 1.179 194 N CA 0.332 53.350 53.050 -0.053 0.000 0.877 194 N CB 0.618 39.075 38.487 -0.050 0.000 1.072 194 N HN 0.743 nan 8.380 nan 0.000 0.519 195 K N 0.442 120.735 120.400 -0.178 0.000 2.295 195 K HA 0.393 4.713 4.320 -0.000 0.000 0.239 195 K C -1.142 175.325 176.600 -0.222 0.000 0.991 195 K CA -0.851 55.229 56.287 -0.346 0.000 0.845 195 K CB 1.513 33.738 32.500 -0.459 0.000 1.197 195 K HN 0.068 nan 8.250 nan 0.000 0.441 196 Y N -1.399 118.802 120.300 -0.165 0.000 2.536 196 Y HA 0.643 5.193 4.550 -0.000 0.000 0.347 196 Y C -1.318 174.572 175.900 -0.017 0.000 1.000 196 Y CA -1.809 56.242 58.100 -0.082 0.000 1.051 196 Y CB 0.835 39.270 38.460 -0.043 0.000 1.259 196 Y HN 0.237 nan 8.280 nan 0.000 0.468 197 L N 3.768 125.177 121.223 0.310 0.000 2.366 197 L HA 0.421 4.761 4.340 -0.000 0.000 0.266 197 L C -0.425 176.525 176.870 0.133 0.000 1.010 197 L CA -0.722 54.292 54.840 0.291 0.000 0.879 197 L CB 1.244 43.415 42.059 0.186 0.000 1.228 197 L HN 0.647 nan 8.230 nan 0.000 0.439 198 V N 3.181 123.164 119.914 0.115 0.000 2.694 198 V HA 0.021 4.141 4.120 -0.000 0.000 0.306 198 V C 0.564 176.484 176.094 -0.290 0.000 1.054 198 V CA 0.356 62.589 62.300 -0.111 0.000 1.161 198 V CB 0.462 32.224 31.823 -0.101 0.000 0.916 198 V HN 0.913 nan 8.190 nan 0.000 0.490 199 D N 4.094 124.207 120.400 -0.478 0.000 3.082 199 D HA -0.117 4.523 4.640 -0.000 0.000 0.234 199 D C -2.467 173.685 176.300 -0.247 0.000 1.159 199 D CA -0.134 53.528 54.000 -0.563 0.000 0.875 199 D CB -0.058 40.059 40.800 -1.139 0.000 0.946 199 D HN 0.393 nan 8.370 nan 0.000 0.411 200 P HA 0.291 nan 4.420 nan 0.000 0.277 200 P C -0.374 176.900 177.300 -0.044 0.000 1.240 200 P CA -0.525 62.538 63.100 -0.062 0.000 0.798 200 P CB 1.219 32.899 31.700 -0.034 0.000 0.979 201 S N 0.914 116.600 115.700 -0.023 0.000 2.681 201 S HA 0.429 4.899 4.470 -0.000 0.000 0.299 201 S C 1.270 175.873 174.600 0.005 0.000 1.113 201 S CA -0.727 57.468 58.200 -0.007 0.000 1.013 201 S CB 1.554 64.752 63.200 -0.003 0.000 1.076 201 S HN 0.393 nan 8.310 nan 0.000 0.534 202 R N 0.886 121.393 120.500 0.012 0.000 2.119 202 R HA -0.174 4.166 4.340 -0.000 0.000 0.246 202 R C 1.877 178.190 176.300 0.022 0.000 1.146 202 R CA 2.317 58.427 56.100 0.018 0.000 0.962 202 R CB -0.473 29.838 30.300 0.019 0.000 0.863 202 R HN 0.844 nan 8.270 nan 0.000 0.442 203 E N 0.270 120.485 120.200 0.025 0.000 2.051 203 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 203 E C 1.950 178.573 176.600 0.038 0.000 0.991 203 E CA 1.599 58.022 56.400 0.038 0.000 0.799 203 E CB -0.167 29.564 29.700 0.050 0.000 0.748 203 E HN 0.597 nan 8.360 nan 0.000 0.449 204 E N 0.314 120.531 120.200 0.027 0.000 2.153 204 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 204 E C 1.976 178.585 176.600 0.015 0.000 0.988 204 E CA 0.718 57.130 56.400 0.021 0.000 0.811 204 E CB -0.021 29.686 29.700 0.012 0.000 0.746 204 E HN 0.170 nan 8.360 nan 0.000 0.466 205 M N 0.692 120.300 119.600 0.013 0.000 2.358 205 M HA -0.119 4.361 4.480 -0.000 0.000 0.264 205 M C 2.336 178.644 176.300 0.013 0.000 1.064 205 M CA 1.180 56.486 55.300 0.010 0.000 1.093 205 M CB -1.157 31.451 32.600 0.013 0.000 1.401 205 M HN 0.068 nan 8.290 nan 0.000 0.440 206 S N 0.215 115.928 115.700 0.021 0.000 2.392 206 S HA -0.131 4.339 4.470 -0.000 0.000 0.232 206 S C 1.988 176.598 174.600 0.018 0.000 1.041 206 S CA 1.573 59.787 58.200 0.024 0.000 1.026 206 S CB -1.370 61.851 63.200 0.035 0.000 0.845 206 S HN 0.319 nan 8.310 nan 0.000 0.465 207 V N 1.749 121.670 119.914 0.012 0.000 2.380 207 V HA 0.122 4.242 4.120 -0.000 0.000 0.251 207 V C 1.478 177.569 176.094 -0.005 0.000 1.063 207 V CA 1.361 63.662 62.300 0.001 0.000 1.055 207 V CB -1.650 30.167 31.823 -0.010 0.000 0.657 207 V HN 1.005 nan 8.190 nan 0.000 0.455 208 G N -1.314 107.482 108.800 -0.006 0.000 2.337 208 G HA2 0.047 4.007 3.960 -0.000 0.000 0.310 208 G HA3 0.047 4.007 3.960 -0.000 0.000 0.310 208 G C -1.050 173.844 174.900 -0.009 0.000 1.534 208 G CA -0.273 44.824 45.100 -0.006 0.000 0.982 208 G HN -0.058 nan 8.290 nan 0.000 0.672 209 D N 1.231 121.637 120.400 0.010 0.000 3.085 209 D HA 0.258 4.898 4.640 -0.000 0.000 0.243 209 D C 0.976 177.293 176.300 0.027 0.000 1.232 209 D CA 0.525 54.538 54.000 0.021 0.000 0.913 209 D CB -0.095 40.728 40.800 0.038 0.000 1.108 209 D HN 0.570 nan 8.370 nan 0.000 0.468 210 T N -1.394 113.135 114.554 -0.042 0.000 3.042 210 T HA 0.390 4.740 4.350 -0.000 0.000 0.356 210 T C 0.474 175.043 174.700 -0.218 0.000 1.233 210 T CA -0.797 61.224 62.100 -0.130 0.000 1.038 210 T CB 0.902 69.516 68.868 -0.423 0.000 1.089 210 T HN 0.029 nan 8.240 nan 0.000 0.531 211 T N 1.083 115.653 114.554 0.027 0.000 2.937 211 T HA 0.783 5.133 4.350 -0.000 0.000 0.283 211 T C -0.504 174.300 174.700 0.172 0.000 1.012 211 T CA -1.146 60.983 62.100 0.048 0.000 0.997 211 T CB 1.734 70.633 68.868 0.051 0.000 1.136 211 T HN 0.584 nan 8.240 nan 0.000 0.551 212 L N 0.435 121.737 121.223 0.132 0.000 2.431 212 L HA 0.590 4.930 4.340 -0.000 0.000 0.266 212 L C -1.263 175.671 176.870 0.108 0.000 0.978 212 L CA -0.543 54.395 54.840 0.163 0.000 0.822 212 L CB 2.430 44.610 42.059 0.201 0.000 1.310 212 L HN 0.929 nan 8.230 nan 0.000 0.409 213 T N 5.424 120.043 114.554 0.108 0.000 2.841 213 T HA 0.606 4.956 4.350 -0.000 0.000 0.285 213 T C -0.451 174.306 174.700 0.094 0.000 0.991 213 T CA -0.259 61.893 62.100 0.088 0.000 0.966 213 T CB 1.517 70.431 68.868 0.077 0.000 0.962 213 T HN 0.336 nan 8.240 nan 0.000 0.438 214 I N 2.610 123.229 120.570 0.081 0.000 2.436 214 I HA 0.406 4.576 4.170 -0.000 0.000 0.289 214 I C -0.073 176.077 176.117 0.055 0.000 1.010 214 I CA -0.718 60.627 61.300 0.075 0.000 1.098 214 I CB 2.234 40.270 38.000 0.060 0.000 1.266 214 I HN 0.477 nan 8.210 nan 0.000 0.434 215 T N 3.705 118.286 114.554 0.044 0.000 2.829 215 T HA 0.572 4.922 4.350 -0.000 0.000 0.280 215 T C -0.024 174.682 174.700 0.011 0.000 0.999 215 T CA -0.556 61.560 62.100 0.027 0.000 0.983 215 T CB 1.698 70.579 68.868 0.023 0.000 0.968 215 T HN 0.754 nan 8.240 nan 0.000 0.446 216 T N -0.320 114.230 114.554 -0.006 0.000 2.907 216 T HA 0.754 5.104 4.350 -0.000 0.000 0.290 216 T C -0.792 173.886 174.700 -0.037 0.000 1.066 216 T CA -1.052 61.038 62.100 -0.017 0.000 1.012 216 T CB 1.650 70.507 68.868 -0.019 0.000 1.184 216 T HN 0.536 nan 8.240 nan 0.000 0.522 217 D N -0.505 119.872 120.400 -0.037 0.000 2.549 217 D HA 0.242 4.882 4.640 -0.000 0.000 0.270 217 D C 1.156 177.420 176.300 -0.059 0.000 1.181 217 D CA -1.078 52.891 54.000 -0.052 0.000 1.070 217 D CB 0.705 41.480 40.800 -0.041 0.000 1.154 217 D HN 0.768 nan 8.370 nan 0.000 0.602 218 K N -1.104 119.256 120.400 -0.068 0.000 2.515 218 K HA -0.070 4.250 4.320 -0.000 0.000 0.196 218 K C -0.237 176.336 176.600 -0.045 0.000 1.038 218 K CA 0.935 57.182 56.287 -0.067 0.000 0.967 218 K CB -0.162 32.295 32.500 -0.071 0.000 0.780 218 K HN 0.282 nan 8.250 nan 0.000 0.483 219 D N 1.297 121.676 120.400 -0.035 0.000 2.440 219 D HA 0.012 4.652 4.640 -0.000 0.000 0.216 219 D C -0.552 175.735 176.300 -0.021 0.000 1.150 219 D CA -0.006 53.979 54.000 -0.025 0.000 0.832 219 D CB 0.453 41.240 40.800 -0.020 0.000 0.992 219 D HN 0.154 nan 8.370 nan 0.000 0.502 220 D N 0.960 121.345 120.400 -0.025 0.000 3.076 220 D HA -0.133 4.507 4.640 -0.000 0.000 0.218 220 D C -0.112 176.179 176.300 -0.015 0.000 1.156 220 D CA 0.611 54.599 54.000 -0.021 0.000 0.921 220 D CB -1.311 39.478 40.800 -0.018 0.000 1.113 220 D HN 0.278 nan 8.370 nan 0.000 0.418 221 N N 0.092 118.784 118.700 -0.014 0.000 2.518 221 N HA 0.199 4.938 4.740 -0.000 0.000 0.266 221 N C 0.292 175.800 175.510 -0.003 0.000 1.196 221 N CA -0.118 52.928 53.050 -0.007 0.000 0.947 221 N CB 1.085 39.567 38.487 -0.007 0.000 1.098 221 N HN -0.092 nan 8.380 nan 0.000 0.450 222 V N 2.143 122.062 119.914 0.008 0.000 2.555 222 V HA 0.075 4.195 4.120 -0.000 0.000 0.286 222 V C 1.210 177.314 176.094 0.017 0.000 1.044 222 V CA -0.036 62.275 62.300 0.018 0.000 1.026 222 V CB 1.489 33.335 31.823 0.038 0.000 0.981 222 V HN 0.468 nan 8.190 nan 0.000 0.480 223 V N 3.590 123.513 119.914 0.016 0.000 3.480 223 V HA 0.621 4.741 4.120 -0.000 0.000 0.263 223 V C 0.400 176.503 176.094 0.014 0.000 1.442 223 V CA 0.931 63.236 62.300 0.009 0.000 1.053 223 V CB 0.986 32.807 31.823 -0.003 0.000 0.846 223 V HN 0.950 nan 8.190 nan 0.000 0.440 224 A N 0.607 123.442 122.820 0.024 0.000 2.532 224 A HA 0.819 5.139 4.320 -0.000 0.000 0.296 224 A C -1.144 176.467 177.584 0.045 0.000 1.058 224 A CA -0.381 51.673 52.037 0.028 0.000 0.729 224 A CB 1.399 20.413 19.000 0.023 0.000 1.285 224 A HN 0.165 nan 8.150 nan 0.000 0.396 225 M N 0.875 120.504 119.600 0.049 0.000 2.619 225 M HA 0.738 5.218 4.480 -0.000 0.000 0.297 225 M C -0.766 175.564 176.300 0.049 0.000 1.229 225 M CA -0.696 54.646 55.300 0.070 0.000 0.860 225 M CB 2.625 35.288 32.600 0.105 0.000 1.741 225 M HN 0.708 nan 8.290 nan 0.000 0.462 226 Q N 2.016 121.853 119.800 0.062 0.000 2.444 226 Q HA 0.309 4.649 4.340 -0.000 0.000 0.239 226 Q C -1.755 174.284 176.000 0.065 0.000 0.853 226 Q CA -0.477 55.353 55.803 0.046 0.000 0.856 226 Q CB 1.702 30.468 28.738 0.045 0.000 1.413 226 Q HN 0.586 nan 8.270 nan 0.000 0.437 227 K N 1.969 122.393 120.400 0.039 0.000 2.218 227 K HA 0.681 5.000 4.320 -0.000 0.000 0.276 227 K C -1.134 175.505 176.600 0.064 0.000 1.022 227 K CA -0.145 56.181 56.287 0.066 0.000 0.946 227 K CB 1.127 33.607 32.500 -0.033 0.000 1.000 227 K HN 0.510 nan 8.250 nan 0.000 0.468 228 S N 1.913 117.706 115.700 0.156 0.000 2.592 228 S HA 0.650 5.120 4.470 -0.000 0.000 0.275 228 S C -1.220 173.518 174.600 0.231 0.000 1.169 228 S CA 0.290 58.571 58.200 0.135 0.000 0.958 228 S CB 1.060 64.321 63.200 0.102 0.000 1.095 228 S HN 1.163 nan 8.310 nan 0.000 0.471 229 G N 1.983 110.887 108.800 0.174 0.000 2.392 229 G HA2 0.323 4.283 3.960 -0.000 0.000 0.677 229 G HA3 0.323 4.283 3.960 -0.000 0.000 0.677 229 G C -0.073 174.960 174.900 0.221 0.000 1.334 229 G CA -0.330 44.903 45.100 0.222 0.000 0.961 229 G HN 1.312 nan 8.290 nan 0.000 0.616 230 G N 0.456 109.375 108.800 0.198 0.000 2.807 230 G HA2 0.780 4.740 3.960 -0.000 0.000 0.316 230 G HA3 0.780 4.740 3.960 -0.000 0.000 0.316 230 G C -0.254 174.780 174.900 0.223 0.000 0.900 230 G CA 0.595 45.775 45.100 0.133 0.000 1.499 230 G HN 1.933 nan 8.290 nan 0.000 0.484 231 Y N -0.226 120.078 120.300 0.007 0.000 2.677 231 Y HA 0.634 5.184 4.550 -0.000 0.000 0.334 231 Y C -1.469 174.435 175.900 0.006 0.000 1.196 231 Y CA -1.806 56.299 58.100 0.009 0.000 1.059 231 Y CB 1.123 39.591 38.460 0.015 0.000 1.315 231 Y HN 0.114 nan 8.280 nan 0.000 0.455 232 L N 3.808 125.066 121.223 0.057 0.000 2.264 232 L HA 0.418 4.758 4.340 -0.000 0.000 0.289 232 L C -0.482 176.439 176.870 0.085 0.000 1.044 232 L CA -0.782 54.037 54.840 -0.035 0.000 0.807 232 L CB 1.496 43.563 42.059 0.014 0.000 1.192 232 L HN 0.655 nan 8.230 nan 0.000 0.425 233 L N 3.724 124.918 121.223 -0.048 0.000 2.265 233 L HA 0.257 4.597 4.340 -0.000 0.000 0.288 233 L C -0.060 176.873 176.870 0.104 0.000 1.058 233 L CA -0.408 54.508 54.840 0.126 0.000 0.809 233 L CB 1.252 43.332 42.059 0.036 0.000 1.179 233 L HN 0.567 nan 8.230 nan 0.000 0.429 234 D N 3.456 123.944 120.400 0.147 0.000 2.424 234 D HA -0.067 4.573 4.640 -0.000 0.000 0.244 234 D C 0.882 177.270 176.300 0.146 0.000 1.134 234 D CA 0.319 54.387 54.000 0.113 0.000 0.881 234 D CB 1.297 42.156 40.800 0.098 0.000 1.191 234 D HN 0.642 nan 8.370 nan 0.000 0.445 235 E N 3.258 123.527 120.200 0.115 0.000 2.051 235 E HA -0.248 4.101 4.350 -0.000 0.000 0.192 235 E C 1.752 178.456 176.600 0.173 0.000 0.991 235 E CA 1.332 57.826 56.400 0.157 0.000 0.799 235 E CB 0.121 29.880 29.700 0.098 0.000 0.748 235 E HN 0.590 nan 8.360 nan 0.000 0.449 236 K N 0.725 121.191 120.400 0.109 0.000 2.032 236 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 236 K C 2.338 178.993 176.600 0.093 0.000 1.048 236 K CA 1.590 57.926 56.287 0.082 0.000 0.927 236 K CB -0.652 31.879 32.500 0.052 0.000 0.712 236 K HN 0.219 nan 8.250 nan 0.000 0.441 237 L N 0.338 121.631 121.223 0.116 0.000 2.012 237 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 237 L C 2.585 179.550 176.870 0.159 0.000 1.073 237 L CA 1.492 56.419 54.840 0.145 0.000 0.748 237 L CB -0.323 41.831 42.059 0.157 0.000 0.891 237 L HN 0.294 nan 8.230 nan 0.000 0.431 238 F N 0.931 120.925 119.950 0.074 0.000 2.126 238 F HA -0.283 4.244 4.527 -0.000 0.000 0.299 238 F C 2.117 177.939 175.800 0.037 0.000 1.096 238 F CA 1.995 60.028 58.000 0.056 0.000 1.255 238 F CB -0.416 38.610 39.000 0.043 0.000 0.997 238 F HN 0.175 nan 8.300 nan 0.000 0.479 239 D N 0.343 120.680 120.400 -0.106 0.000 2.123 239 D HA -0.239 4.401 4.640 -0.000 0.000 0.196 239 D C 2.207 178.378 176.300 -0.216 0.000 0.992 239 D CA 1.747 55.632 54.000 -0.191 0.000 0.833 239 D CB -0.424 40.376 40.800 0.001 0.000 0.954 239 D HN 0.665 nan 8.370 nan 0.000 0.455 240 E N -0.024 120.116 120.200 -0.100 0.000 2.107 240 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 240 E C 1.970 178.509 176.600 -0.102 0.000 0.982 240 E CA 0.347 56.722 56.400 -0.042 0.000 0.809 240 E CB -0.115 29.622 29.700 0.061 0.000 0.756 240 E HN 0.097 nan 8.360 nan 0.000 0.459 241 L N 1.269 122.386 121.223 -0.177 0.000 2.465 241 L HA 0.029 4.368 4.340 -0.000 0.000 0.224 241 L C 1.897 178.553 176.870 -0.357 0.000 1.145 241 L CA 0.914 55.541 54.840 -0.354 0.000 0.834 241 L CB -0.355 41.510 42.059 -0.322 0.000 0.944 241 L HN 0.322 nan 8.230 nan 0.000 0.451 242 L N -1.089 119.864 121.223 -0.449 0.000 2.017 242 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 242 L C 2.019 178.757 176.870 -0.219 0.000 1.073 242 L CA 1.884 56.472 54.840 -0.420 0.000 0.745 242 L CB -0.303 41.443 42.059 -0.521 0.000 0.894 242 L HN 0.345 nan 8.230 nan 0.000 0.432 243 D N -0.826 119.468 120.400 -0.178 0.000 2.123 243 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 243 D C 2.233 178.485 176.300 -0.079 0.000 0.976 243 D CA 1.189 55.129 54.000 -0.100 0.000 0.831 243 D CB 0.148 40.907 40.800 -0.070 0.000 0.974 243 D HN 0.207 nan 8.370 nan 0.000 0.469 244 V N 1.173 121.026 119.914 -0.101 0.000 2.332 244 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 244 V C 2.534 178.584 176.094 -0.072 0.000 1.055 244 V CA 1.582 63.832 62.300 -0.083 0.000 1.038 244 V CB -0.415 31.310 31.823 -0.162 0.000 0.651 244 V HN 0.118 nan 8.190 nan 0.000 0.450 245 S N -0.320 115.315 115.700 -0.109 0.000 2.371 245 S HA -0.030 4.440 4.470 -0.000 0.000 0.224 245 S C 1.868 176.458 174.600 -0.016 0.000 1.029 245 S CA 1.407 59.577 58.200 -0.050 0.000 0.978 245 S CB -0.265 62.894 63.200 -0.068 0.000 0.833 245 S HN 0.515 nan 8.310 nan 0.000 0.466 246 I N 2.162 122.710 120.570 -0.037 0.000 2.208 246 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 246 I C 2.554 178.662 176.117 -0.014 0.000 1.097 246 I CA 0.972 62.258 61.300 -0.024 0.000 1.363 246 I CB -0.531 37.450 38.000 -0.031 0.000 1.051 246 I HN 0.313 nan 8.210 nan 0.000 0.413 247 N N 1.022 119.715 118.700 -0.012 0.000 2.043 247 N HA -0.202 4.538 4.740 -0.000 0.000 0.193 247 N C 2.034 177.552 175.510 0.014 0.000 1.037 247 N CA 1.997 55.048 53.050 0.001 0.000 0.851 247 N CB -0.223 38.267 38.487 0.006 0.000 1.027 247 N HN 0.370 nan 8.380 nan 0.000 0.422 248 C N 0.909 120.232 119.300 0.038 0.000 2.403 248 C HA -0.088 4.371 4.460 -0.000 0.000 0.277 248 C C 2.887 177.874 174.990 -0.005 0.000 1.248 248 C CA 0.823 59.884 59.018 0.071 0.000 1.762 248 C CB -1.443 26.421 27.740 0.207 0.000 2.014 248 C HN 0.530 nan 8.230 nan 0.000 0.486 249 A N 0.056 122.874 122.820 -0.004 0.000 1.972 249 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 249 A C 2.288 179.843 177.584 -0.048 0.000 1.169 249 A CA 1.318 53.332 52.037 -0.039 0.000 0.635 249 A CB -0.534 18.452 19.000 -0.023 0.000 0.810 249 A HN 0.659 nan 8.150 nan 0.000 0.446 250 R N -0.521 119.962 120.500 -0.030 0.000 2.096 250 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 250 R C 1.815 178.104 176.300 -0.018 0.000 1.127 250 R CA 1.370 57.455 56.100 -0.025 0.000 0.968 250 R CB -0.135 30.157 30.300 -0.014 0.000 0.861 250 R HN 0.327 nan 8.270 nan 0.000 0.440 251 K N 0.683 121.069 120.400 -0.022 0.000 2.103 251 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 251 K C 2.127 178.708 176.600 -0.031 0.000 1.052 251 K CA 0.897 57.172 56.287 -0.020 0.000 0.945 251 K CB -0.372 32.120 32.500 -0.014 0.000 0.722 251 K HN 0.212 nan 8.250 nan 0.000 0.443 252 L N 0.380 121.557 121.223 -0.076 0.000 2.093 252 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 252 L C 2.736 179.702 176.870 0.160 0.000 1.085 252 L CA 0.952 55.761 54.840 -0.053 0.000 0.755 252 L CB -0.281 41.671 42.059 -0.178 0.000 0.904 252 L HN 0.139 nan 8.230 nan 0.000 0.435 253 R N 0.392 120.942 120.500 0.083 0.000 2.105 253 R HA -0.201 4.139 4.340 -0.000 0.000 0.239 253 R C 2.050 178.467 176.300 0.194 0.000 1.135 253 R CA 1.466 57.611 56.100 0.076 0.000 0.967 253 R CB -0.043 30.214 30.300 -0.071 0.000 0.861 253 R HN 0.378 nan 8.270 nan 0.000 0.442 254 E N -0.109 120.153 120.200 0.102 0.000 2.265 254 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 254 E C 1.351 178.001 176.600 0.083 0.000 0.996 254 E CA 0.898 57.344 56.400 0.076 0.000 0.832 254 E CB 0.174 29.892 29.700 0.030 0.000 0.756 254 E HN 0.268 nan 8.360 nan 0.000 0.491 255 K N -0.354 120.102 120.400 0.092 0.000 2.486 255 K HA -0.021 4.298 4.320 -0.000 0.000 0.194 255 K C 0.974 177.505 176.600 -0.114 0.000 1.033 255 K CA 0.424 56.689 56.287 -0.037 0.000 1.004 255 K CB 0.178 32.605 32.500 -0.122 0.000 0.798 255 K HN 0.157 nan 8.250 nan 0.000 0.495 256 F N 1.144 121.070 119.950 -0.041 0.000 2.698 256 F HA 0.056 4.583 4.527 -0.000 0.000 0.295 256 F C 2.007 177.792 175.800 -0.026 0.000 1.124 256 F CA 0.387 58.367 58.000 -0.034 0.000 1.426 256 F CB 0.229 39.207 39.000 -0.035 0.000 1.120 256 F HN -0.131 nan 8.300 nan 0.000 0.583 257 K N 0.537 121.016 120.400 0.132 0.000 1.985 257 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 257 K C 0.502 177.117 176.600 0.025 0.000 1.047 257 K CA 1.471 57.797 56.287 0.065 0.000 0.932 257 K CB -0.280 32.246 32.500 0.043 0.000 0.716 257 K HN 0.095 nan 8.250 nan 0.000 0.439 258 E N 0.738 120.938 120.200 0.000 0.000 2.414 258 E HA -0.215 4.135 4.350 -0.000 0.000 0.173 258 E C -1.180 175.410 176.600 -0.016 0.000 1.551 258 E CA -0.159 56.225 56.400 -0.027 0.000 0.661 258 E CB -0.775 28.892 29.700 -0.055 0.000 1.108 258 E HN 0.120 nan 8.360 nan 0.000 0.365 259 I N 0.000 120.563 120.570 -0.011 0.000 2.984 259 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 259 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 259 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 259 I HN 0.000 nan 8.210 nan 0.000 0.494