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 2a2r_1_A DATA FIRST_RESID 0 DATA SEQUENCE MPPYTVVYFP VRGRCAALRM LLADQGQSWK EEVVTVETWQ EGSLKASCLY DATA SEQUENCE GQLPKFQDGD LTLYQSNTIL RHLGRTLGLY GKDQQEAALV DMVNDGVEDL DATA SEQUENCE RCKYISLIYT NYEAGKDDYV KALPGQLKPF ETLLSQNQGG KTFIVGDQIS DATA SEQUENCE FADYNLLDLL LIHEVLAPGC LDAFPLLSAY VGRLSARPKL KAFLASPEYV DATA SEQUENCE NLPINGNGKQ 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.273 176.300 -0.044 0.000 1.140 0 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 0 M CB 0.000 32.579 32.600 -0.036 0.000 1.302 1 P HA 0.368 nan 4.420 nan 0.000 0.271 1 P C -1.874 175.376 177.300 -0.084 0.000 1.218 1 P CA -0.605 62.474 63.100 -0.035 0.000 0.780 1 P CB 0.090 31.806 31.700 0.026 0.000 0.901 2 P HA -0.061 nan 4.420 nan 0.000 0.225 2 P C -0.418 176.700 177.300 -0.303 0.000 1.156 2 P CA 1.094 64.016 63.100 -0.297 0.000 0.787 2 P CB 0.218 31.636 31.700 -0.472 0.000 0.802 3 Y N -0.120 120.147 120.300 -0.055 0.000 2.360 3 Y HA 0.503 5.056 4.550 0.006 0.000 0.337 3 Y C 0.654 176.452 175.900 -0.169 0.000 1.039 3 Y CA -0.664 57.317 58.100 -0.198 0.000 1.109 3 Y CB 1.296 39.759 38.460 0.006 0.000 1.201 3 Y HN -0.323 nan 8.280 nan 0.000 0.458 4 T N 2.916 117.314 114.554 -0.260 0.000 2.879 4 T HA 0.489 4.842 4.350 0.005 0.000 0.290 4 T C -1.037 173.568 174.700 -0.159 0.000 0.993 4 T CA -0.661 61.375 62.100 -0.107 0.000 0.975 4 T CB 1.301 70.105 68.868 -0.106 0.000 0.981 4 T HN 0.270 nan 8.240 nan 0.000 0.439 5 V N 3.850 123.843 119.914 0.132 0.000 2.370 5 V HA 0.436 4.559 4.120 0.005 0.000 0.283 5 V C -0.180 176.003 176.094 0.148 0.000 1.023 5 V CA -0.662 61.757 62.300 0.199 0.000 0.857 5 V CB 1.557 33.543 31.823 0.273 0.000 0.985 5 V HN 0.723 nan 8.190 nan 0.000 0.443 6 V N 6.559 126.534 119.914 0.103 0.000 2.328 6 V HA 0.569 4.692 4.120 0.005 0.000 0.278 6 V C -0.740 175.421 176.094 0.112 0.000 1.021 6 V CA -0.434 61.912 62.300 0.078 0.000 0.838 6 V CB 0.904 32.749 31.823 0.037 0.000 0.999 6 V HN 0.778 nan 8.190 nan 0.000 0.447 7 Y N 4.454 124.680 120.300 -0.122 0.000 2.689 7 Y HA 0.624 5.176 4.550 0.004 0.000 0.333 7 Y C -0.805 174.939 175.900 -0.260 0.000 1.208 7 Y CA -2.005 55.955 58.100 -0.233 0.000 1.055 7 Y CB 1.439 39.871 38.460 -0.047 0.000 1.304 7 Y HN 0.463 nan 8.280 nan 0.000 0.455 8 F N 3.979 123.544 119.950 -0.642 0.000 2.440 8 F HA 0.322 4.852 4.527 0.006 0.000 0.323 8 F C -1.605 173.980 175.800 -0.358 0.000 1.192 8 F CA -1.739 55.944 58.000 -0.528 0.000 1.252 8 F CB 0.055 38.641 39.000 -0.689 0.000 1.214 8 F HN 0.194 nan 8.300 nan 0.000 0.578 9 P HA 0.121 nan 4.420 nan 0.000 0.226 9 P C -0.922 176.387 177.300 0.014 0.000 1.783 9 P CA 0.338 63.456 63.100 0.030 0.000 0.980 9 P CB -0.221 31.499 31.700 0.034 0.000 1.967 10 V N -1.117 118.811 119.914 0.024 0.000 3.206 10 V HA 0.473 4.596 4.120 0.005 0.000 0.305 10 V C 1.218 177.439 176.094 0.211 0.000 1.257 10 V CA -1.163 61.174 62.300 0.062 0.000 1.057 10 V CB 2.378 34.214 31.823 0.023 0.000 1.075 10 V HN -0.049 nan 8.190 nan 0.000 0.443 11 R N 1.168 121.765 120.500 0.162 0.000 2.052 11 R HA 0.312 4.655 4.340 0.005 0.000 0.226 11 R C 1.754 178.240 176.300 0.311 0.000 1.145 11 R CA 1.293 57.510 56.100 0.194 0.000 0.952 11 R CB -0.854 29.476 30.300 0.049 0.000 0.847 11 R HN 1.420 nan 8.270 nan 0.000 0.431 12 G N 1.367 110.334 108.800 0.278 0.000 2.684 12 G HA2 -0.416 3.547 3.960 0.005 0.000 0.342 12 G HA3 -0.416 3.547 3.960 0.005 0.000 0.342 12 G C 0.545 175.577 174.900 0.220 0.000 1.316 12 G CA 0.978 46.274 45.100 0.326 0.000 0.994 12 G HN 0.404 nan 8.290 nan 0.000 0.541 13 R N -0.748 119.868 120.500 0.193 0.000 2.319 13 R HA 0.229 4.572 4.340 0.005 0.000 0.204 13 R C 1.658 177.831 176.300 -0.212 0.000 0.954 13 R CA 0.617 56.710 56.100 -0.012 0.000 1.066 13 R CB -0.365 29.934 30.300 -0.002 0.000 0.991 13 R HN 0.381 nan 8.270 nan 0.000 0.486 14 C N -1.117 118.029 119.300 -0.257 0.000 3.228 14 C HA 0.309 4.772 4.460 0.005 0.000 0.290 14 C C 2.340 177.292 174.990 -0.062 0.000 1.301 14 C CA -0.259 58.592 59.018 -0.278 0.000 1.703 14 C CB 0.165 27.661 27.740 -0.406 0.000 2.141 14 C HN 0.547 nan 8.230 nan 0.000 0.656 15 A N 1.343 124.197 122.820 0.056 0.000 1.865 15 A HA -0.013 4.310 4.320 0.005 0.000 0.217 15 A C 2.353 179.996 177.584 0.099 0.000 1.191 15 A CA 2.234 54.375 52.037 0.174 0.000 0.623 15 A CB -0.879 18.250 19.000 0.213 0.000 0.826 15 A HN 0.547 nan 8.150 nan 0.000 0.444 16 A N 0.232 123.065 122.820 0.022 0.000 1.877 16 A HA -0.006 4.317 4.320 0.005 0.000 0.216 16 A C 2.151 179.637 177.584 -0.164 0.000 1.186 16 A CA 1.783 53.815 52.037 -0.009 0.000 0.620 16 A CB -0.892 18.117 19.000 0.015 0.000 0.822 16 A HN 1.093 nan 8.150 nan 0.000 0.443 17 L N -1.794 119.279 121.223 -0.250 0.000 2.131 17 L HA -0.026 4.317 4.340 0.005 0.000 0.210 17 L C 2.154 178.672 176.870 -0.586 0.000 1.092 17 L CA 2.042 56.621 54.840 -0.435 0.000 0.759 17 L CB -0.650 41.115 42.059 -0.490 0.000 0.903 17 L HN 0.186 nan 8.230 nan 0.000 0.435 18 R N -0.353 119.869 120.500 -0.463 0.000 2.073 18 R HA 0.067 4.410 4.340 0.005 0.000 0.229 18 R C 2.311 178.149 176.300 -0.770 0.000 1.120 18 R CA 1.758 57.481 56.100 -0.628 0.000 0.967 18 R CB -0.428 29.835 30.300 -0.061 0.000 0.862 18 R HN 0.401 nan 8.270 nan 0.000 0.436 19 M N 0.493 119.825 119.600 -0.446 0.000 2.117 19 M HA -0.180 4.303 4.480 0.005 0.000 0.262 19 M C 2.361 178.251 176.300 -0.684 0.000 1.065 19 M CA 1.491 56.545 55.300 -0.410 0.000 1.114 19 M CB -0.331 32.256 32.600 -0.022 0.000 1.361 19 M HN 0.241 nan 8.290 nan 0.000 0.408 20 L N 0.675 121.308 121.223 -0.983 0.000 1.994 20 L HA -0.241 4.102 4.340 0.005 0.000 0.208 20 L C 2.278 178.646 176.870 -0.838 0.000 1.071 20 L CA 1.474 55.444 54.840 -1.450 0.000 0.745 20 L CB -0.250 41.155 42.059 -1.091 0.000 0.892 20 L HN 0.252 nan 8.230 nan 0.000 0.431 21 L N -0.249 120.506 121.223 -0.780 0.000 2.012 21 L HA -0.236 4.107 4.340 0.005 0.000 0.210 21 L C 2.843 179.510 176.870 -0.338 0.000 1.073 21 L CA 1.355 55.815 54.840 -0.634 0.000 0.748 21 L CB -0.842 40.550 42.059 -1.111 0.000 0.891 21 L HN 0.398 nan 8.230 nan 0.000 0.431 22 A N -0.317 122.250 122.820 -0.421 0.000 1.877 22 A HA -0.284 4.039 4.320 0.005 0.000 0.216 22 A C 1.984 179.506 177.584 -0.104 0.000 1.186 22 A CA 2.114 54.055 52.037 -0.160 0.000 0.620 22 A CB -0.671 18.002 19.000 -0.545 0.000 0.822 22 A HN 0.424 nan 8.150 nan 0.000 0.443 23 D N -1.025 119.270 120.400 -0.175 0.000 2.219 23 D HA -0.095 4.548 4.640 0.005 0.000 0.205 23 D C 1.647 177.939 176.300 -0.014 0.000 0.970 23 D CA 0.870 54.851 54.000 -0.031 0.000 0.851 23 D CB 0.012 40.867 40.800 0.092 0.000 0.943 23 D HN 0.307 nan 8.370 nan 0.000 0.488 24 Q N -0.601 119.150 119.800 -0.081 0.000 2.320 24 Q HA 0.225 4.568 4.340 0.005 0.000 0.201 24 Q C 1.142 177.145 176.000 0.006 0.000 0.910 24 Q CA 0.548 56.329 55.803 -0.037 0.000 0.946 24 Q CB 0.534 29.221 28.738 -0.085 0.000 1.062 24 Q HN 0.347 nan 8.270 nan 0.000 0.503 25 G N 1.562 110.377 108.800 0.025 0.000 2.249 25 G HA2 -0.239 3.724 3.960 0.005 0.000 0.273 25 G HA3 -0.239 3.724 3.960 0.005 0.000 0.273 25 G C 0.053 175.013 174.900 0.100 0.000 1.036 25 G CA 0.153 45.290 45.100 0.062 0.000 0.824 25 G HN 0.179 nan 8.290 nan 0.000 0.504 26 Q N 0.006 119.888 119.800 0.137 0.000 2.260 26 Q HA 0.606 4.949 4.340 0.005 0.000 0.242 26 Q C 0.532 176.755 176.000 0.372 0.000 0.932 26 Q CA 0.143 56.086 55.803 0.234 0.000 0.891 26 Q CB 1.693 30.567 28.738 0.226 0.000 1.222 26 Q HN 0.640 nan 8.270 nan 0.000 0.453 27 S N 1.579 117.488 115.700 0.349 0.000 2.462 27 S HA 0.743 5.216 4.470 0.005 0.000 0.294 27 S C -1.207 173.683 174.600 0.483 0.000 1.144 27 S CA -0.574 57.800 58.200 0.290 0.000 1.088 27 S CB 0.482 63.748 63.200 0.110 0.000 1.009 27 S HN 0.569 nan 8.310 nan 0.000 0.484 28 W N 3.014 124.378 121.300 0.106 0.000 3.137 28 W HA 0.658 5.321 4.660 0.005 0.000 0.324 28 W C -1.595 174.962 176.519 0.063 0.000 1.253 28 W CA -0.970 56.445 57.345 0.117 0.000 1.183 28 W CB 0.846 30.401 29.460 0.158 0.000 1.424 28 W HN 0.752 nan 8.180 nan 0.000 0.566 29 K N 1.715 122.222 120.400 0.178 0.000 2.164 29 K HA 0.323 4.646 4.320 0.005 0.000 0.258 29 K C -0.739 175.962 176.600 0.168 0.000 0.951 29 K CA -0.426 55.883 56.287 0.037 0.000 0.844 29 K CB 1.477 33.995 32.500 0.029 0.000 1.099 29 K HN 0.535 nan 8.250 nan 0.000 0.435 30 E N 2.958 123.210 120.200 0.086 0.000 2.113 30 E HA 0.096 4.449 4.350 0.005 0.000 0.273 30 E C -1.184 175.477 176.600 0.103 0.000 0.924 30 E CA -0.497 56.004 56.400 0.167 0.000 0.764 30 E CB 1.801 31.599 29.700 0.163 0.000 1.104 30 E HN 0.495 nan 8.360 nan 0.000 0.406 31 E N 2.600 122.863 120.200 0.106 0.000 2.073 31 E HA 0.233 4.586 4.350 0.005 0.000 0.269 31 E C -1.177 175.464 176.600 0.068 0.000 0.917 31 E CA -0.650 55.790 56.400 0.067 0.000 0.757 31 E CB 0.889 30.618 29.700 0.048 0.000 1.111 31 E HN 0.093 nan 8.360 nan 0.000 0.410 32 V N 4.950 124.899 119.914 0.058 0.000 2.498 32 V HA 0.318 4.441 4.120 0.005 0.000 0.279 32 V C -0.200 175.910 176.094 0.025 0.000 1.048 32 V CA -0.730 61.598 62.300 0.046 0.000 0.967 32 V CB 1.523 33.379 31.823 0.055 0.000 0.988 32 V HN 0.510 nan 8.190 nan 0.000 0.473 33 V N 4.442 124.342 119.914 -0.023 0.000 2.357 33 V HA 0.397 4.520 4.120 0.005 0.000 0.284 33 V C 0.448 176.599 176.094 0.095 0.000 1.018 33 V CA -0.553 61.743 62.300 -0.006 0.000 0.841 33 V CB 1.860 33.583 31.823 -0.167 0.000 0.991 33 V HN 1.039 nan 8.190 nan 0.000 0.437 34 T N 1.644 116.287 114.554 0.148 0.000 2.882 34 T HA 0.361 4.714 4.350 0.005 0.000 0.287 34 T C 1.299 176.160 174.700 0.268 0.000 1.014 34 T CA -0.551 61.654 62.100 0.175 0.000 1.049 34 T CB 1.618 70.555 68.868 0.114 0.000 1.001 34 T HN 0.195 nan 8.240 nan 0.000 0.525 35 V N 1.073 121.111 119.914 0.206 0.000 2.392 35 V HA -0.151 3.972 4.120 0.005 0.000 0.249 35 V C 2.797 179.029 176.094 0.229 0.000 1.059 35 V CA 2.328 64.746 62.300 0.196 0.000 1.051 35 V CB -1.175 30.675 31.823 0.045 0.000 0.658 35 V HN 1.027 nan 8.190 nan 0.000 0.455 36 E N 0.868 121.163 120.200 0.158 0.000 2.051 36 E HA -0.193 4.160 4.350 0.005 0.000 0.192 36 E C 2.191 178.879 176.600 0.147 0.000 0.991 36 E CA 2.224 58.699 56.400 0.124 0.000 0.799 36 E CB -0.597 29.153 29.700 0.083 0.000 0.748 36 E HN 0.562 nan 8.360 nan 0.000 0.449 37 T N 0.343 115.000 114.554 0.173 0.000 2.788 37 T HA -0.153 4.200 4.350 0.005 0.000 0.268 37 T C 1.329 176.167 174.700 0.230 0.000 1.044 37 T CA 1.142 63.342 62.100 0.167 0.000 1.139 37 T CB -0.520 68.445 68.868 0.161 0.000 0.867 37 T HN 0.404 nan 8.240 nan 0.000 0.454 38 W N 1.833 123.200 121.300 0.113 0.000 2.388 38 W HA -0.109 4.554 4.660 0.005 0.000 0.294 38 W C 1.885 178.462 176.519 0.096 0.000 1.212 38 W CA 0.872 58.304 57.345 0.144 0.000 1.271 38 W CB -0.132 29.516 29.460 0.313 0.000 1.126 38 W HN 0.353 nan 8.180 nan 0.000 0.535 39 Q N 0.184 120.085 119.800 0.169 0.000 2.364 39 Q HA -0.259 4.084 4.340 0.005 0.000 0.209 39 Q C 1.820 177.794 176.000 -0.044 0.000 0.977 39 Q CA 1.718 57.541 55.803 0.033 0.000 0.885 39 Q CB -0.216 28.567 28.738 0.076 0.000 0.941 39 Q HN 0.275 nan 8.270 nan 0.000 0.464 40 E N 0.060 120.243 120.200 -0.029 0.000 2.085 40 E HA -0.194 4.159 4.350 0.005 0.000 0.194 40 E C 1.362 177.899 176.600 -0.106 0.000 0.994 40 E CA 2.179 58.552 56.400 -0.045 0.000 0.801 40 E CB -0.312 29.379 29.700 -0.016 0.000 0.743 40 E HN 0.341 nan 8.360 nan 0.000 0.453 41 G N -0.948 107.730 108.800 -0.203 0.000 2.308 41 G HA2 -0.369 3.594 3.960 0.005 0.000 0.221 41 G HA3 -0.369 3.594 3.960 0.005 0.000 0.221 41 G C 1.384 176.145 174.900 -0.232 0.000 1.032 41 G CA 0.973 45.917 45.100 -0.259 0.000 0.623 41 G HN 0.443 nan 8.290 nan 0.000 0.506 42 S N -0.029 115.583 115.700 -0.146 0.000 2.359 42 S HA -0.092 4.381 4.470 0.005 0.000 0.222 42 S C 2.378 176.914 174.600 -0.107 0.000 1.038 42 S CA 2.363 60.504 58.200 -0.099 0.000 1.051 42 S CB -0.282 62.888 63.200 -0.050 0.000 0.944 42 S HN 1.084 nan 8.310 nan 0.000 0.433 43 L N 2.138 123.304 121.223 -0.095 0.000 2.012 43 L HA -0.040 4.303 4.340 0.005 0.000 0.210 43 L C 2.388 179.186 176.870 -0.121 0.000 1.073 43 L CA 2.431 57.255 54.840 -0.026 0.000 0.748 43 L CB -0.885 41.244 42.059 0.117 0.000 0.891 43 L HN 0.365 nan 8.230 nan 0.000 0.431 44 K N -0.643 119.442 120.400 -0.525 0.000 2.074 44 K HA -0.209 4.114 4.320 0.005 0.000 0.209 44 K C 1.915 178.357 176.600 -0.263 0.000 1.048 44 K CA 1.568 57.429 56.287 -0.710 0.000 0.926 44 K CB -0.314 31.402 32.500 -1.307 0.000 0.713 44 K HN 0.452 nan 8.250 nan 0.000 0.444 45 A N 0.656 123.340 122.820 -0.226 0.000 2.067 45 A HA -0.113 4.210 4.320 0.005 0.000 0.219 45 A C 1.991 179.520 177.584 -0.093 0.000 1.158 45 A CA 1.861 53.818 52.037 -0.134 0.000 0.661 45 A CB -0.491 18.440 19.000 -0.116 0.000 0.801 45 A HN 0.565 nan 8.150 nan 0.000 0.452 46 S N -1.915 113.743 115.700 -0.069 0.000 2.528 46 S HA 0.059 4.532 4.470 0.005 0.000 0.219 46 S C 0.580 175.161 174.600 -0.031 0.000 0.985 46 S CA 0.071 58.254 58.200 -0.029 0.000 0.914 46 S CB -0.965 62.242 63.200 0.013 0.000 0.776 46 S HN 0.410 nan 8.310 nan 0.000 0.526 47 C N 2.555 121.819 119.300 -0.060 0.000 2.514 47 C HA 0.396 4.859 4.460 0.005 0.000 0.392 47 C C 1.854 176.525 174.990 -0.532 0.000 1.294 47 C CA -0.751 58.119 59.018 -0.246 0.000 1.957 47 C CB 0.184 27.936 27.740 0.022 0.000 2.541 47 C HN 0.624 nan 8.230 nan 0.000 0.569 48 L N 3.535 124.085 121.223 -1.122 0.000 2.010 48 L HA -0.190 4.153 4.340 0.005 0.000 0.219 48 L C 1.258 177.720 176.870 -0.680 0.000 1.077 48 L CA 2.374 56.675 54.840 -0.899 0.000 0.773 48 L CB -0.578 40.794 42.059 -1.146 0.000 0.892 48 L HN 0.799 nan 8.230 nan 0.000 0.436 49 Y N -0.503 119.614 120.300 -0.304 0.000 2.681 49 Y HA 0.493 5.046 4.550 0.006 0.000 0.267 49 Y C 1.580 177.462 175.900 -0.029 0.000 1.166 49 Y CA -0.334 57.702 58.100 -0.107 0.000 1.209 49 Y CB -0.228 38.205 38.460 -0.046 0.000 1.161 49 Y HN 0.244 nan 8.280 nan 0.000 0.534 50 G N 0.560 109.391 108.800 0.051 0.000 2.203 50 G HA2 -0.259 3.704 3.960 0.005 0.000 0.263 50 G HA3 -0.259 3.704 3.960 0.005 0.000 0.263 50 G C -0.007 175.125 174.900 0.386 0.000 1.012 50 G CA 0.355 45.541 45.100 0.143 0.000 0.749 50 G HN 0.429 nan 8.290 nan 0.000 0.512 51 Q N -1.619 118.408 119.800 0.378 0.000 2.553 51 Q HA 0.768 5.111 4.340 0.005 0.000 0.293 51 Q C -0.286 175.913 176.000 0.331 0.000 1.038 51 Q CA -1.019 55.034 55.803 0.416 0.000 0.777 51 Q CB 1.858 30.770 28.738 0.289 0.000 1.487 51 Q HN 0.224 nan 8.270 nan 0.000 0.426 52 L N 1.429 122.742 121.223 0.149 0.000 2.313 52 L HA 0.630 4.973 4.340 0.005 0.000 0.268 52 L C -2.140 174.872 176.870 0.237 0.000 1.010 52 L CA -2.068 52.845 54.840 0.121 0.000 0.814 52 L CB 1.386 43.287 42.059 -0.264 0.000 1.304 52 L HN 0.446 nan 8.230 nan 0.000 0.441 53 P HA 0.131 nan 4.420 nan 0.000 0.274 53 P C -1.498 175.865 177.300 0.106 0.000 1.237 53 P CA -0.397 62.732 63.100 0.048 0.000 0.793 53 P CB 1.260 32.801 31.700 -0.265 0.000 0.977 54 K N 1.587 122.022 120.400 0.057 0.000 2.316 54 K HA 0.533 4.856 4.320 0.005 0.000 0.251 54 K C -1.908 174.675 176.600 -0.029 0.000 0.934 54 K CA -0.716 55.510 56.287 -0.103 0.000 0.802 54 K CB 1.152 33.631 32.500 -0.035 0.000 1.171 54 K HN 0.367 nan 8.250 nan 0.000 0.426 55 F N 2.425 122.197 119.950 -0.296 0.000 2.569 55 F HA 0.353 4.883 4.527 0.006 0.000 0.312 55 F C -1.329 174.373 175.800 -0.163 0.000 1.109 55 F CA -0.391 57.498 58.000 -0.184 0.000 0.919 55 F CB 2.232 41.121 39.000 -0.184 0.000 1.211 55 F HN 0.517 nan 8.300 nan 0.000 0.446 56 Q N 3.857 123.270 119.800 -0.646 0.000 2.340 56 Q HA 0.309 4.652 4.340 0.005 0.000 0.268 56 Q C -1.786 173.914 176.000 -0.501 0.000 1.031 56 Q CA -0.919 54.631 55.803 -0.422 0.000 0.804 56 Q CB 2.320 30.903 28.738 -0.258 0.000 1.286 56 Q HN 0.472 nan 8.270 nan 0.000 0.448 57 D N 2.089 122.388 120.400 -0.168 0.000 2.408 57 D HA 0.383 5.026 4.640 0.005 0.000 0.261 57 D C 0.568 176.851 176.300 -0.029 0.000 1.190 57 D CA 0.554 54.574 54.000 0.032 0.000 0.910 57 D CB 0.578 41.594 40.800 0.359 0.000 1.097 57 D HN 0.727 nan 8.370 nan 0.000 0.522 58 G N 4.585 113.330 108.800 -0.092 0.000 2.583 58 G HA2 -0.328 3.635 3.960 0.005 0.000 0.292 58 G HA3 -0.328 3.635 3.960 0.005 0.000 0.292 58 G C 0.638 175.500 174.900 -0.063 0.000 1.203 58 G CA 0.507 45.563 45.100 -0.074 0.000 0.987 58 G HN 0.588 nan 8.290 nan 0.000 0.554 59 D N 0.355 120.730 120.400 -0.042 0.000 2.328 59 D HA 0.286 4.929 4.640 0.005 0.000 0.226 59 D C 0.996 177.273 176.300 -0.038 0.000 1.066 59 D CA 0.130 54.107 54.000 -0.038 0.000 0.861 59 D CB 0.099 40.883 40.800 -0.026 0.000 0.912 59 D HN 0.535 nan 8.370 nan 0.000 0.521 60 L N 1.260 122.458 121.223 -0.041 0.000 2.260 60 L HA 0.364 4.707 4.340 0.005 0.000 0.289 60 L C -0.689 176.135 176.870 -0.077 0.000 1.057 60 L CA 0.094 54.904 54.840 -0.050 0.000 0.811 60 L CB 1.312 43.341 42.059 -0.050 0.000 1.184 60 L HN -0.204 nan 8.230 nan 0.000 0.429 61 T N 6.808 121.313 114.554 -0.082 0.000 2.758 61 T HA 0.575 4.928 4.350 0.005 0.000 0.285 61 T C -0.158 174.433 174.700 -0.181 0.000 0.981 61 T CA -0.290 61.724 62.100 -0.143 0.000 0.965 61 T CB 0.518 69.317 68.868 -0.116 0.000 0.927 61 T HN 0.425 nan 8.240 nan 0.000 0.448 62 L N 3.085 124.166 121.223 -0.237 0.000 2.319 62 L HA 0.705 5.048 4.340 0.005 0.000 0.267 62 L C -1.050 175.556 176.870 -0.440 0.000 1.011 62 L CA -1.192 53.529 54.840 -0.198 0.000 0.818 62 L CB 1.528 43.542 42.059 -0.075 0.000 1.316 62 L HN 0.583 nan 8.230 nan 0.000 0.432 63 Y N -0.451 119.885 120.300 0.059 0.000 2.634 63 Y HA 0.511 5.063 4.550 0.005 0.000 0.340 63 Y C -0.775 175.185 175.900 0.101 0.000 1.058 63 Y CA -0.833 57.325 58.100 0.096 0.000 1.081 63 Y CB 1.645 40.180 38.460 0.125 0.000 1.295 63 Y HN 0.431 nan 8.280 nan 0.000 0.487 64 Q N 0.105 120.061 119.800 0.260 0.000 2.554 64 Q HA -0.123 4.220 4.340 0.005 0.000 0.224 64 Q C 0.823 176.823 176.000 0.001 0.000 1.291 64 Q CA 0.552 56.434 55.803 0.131 0.000 0.526 64 Q CB -0.970 27.853 28.738 0.141 0.000 0.663 64 Q HN 0.998 nan 8.270 nan 0.000 0.319 65 S N 1.588 117.267 115.700 -0.034 0.000 2.374 65 S HA -0.254 4.219 4.470 0.005 0.000 0.227 65 S C 1.127 175.641 174.600 -0.143 0.000 1.037 65 S CA 1.957 60.085 58.200 -0.120 0.000 1.024 65 S CB -0.132 63.005 63.200 -0.104 0.000 0.861 65 S HN 0.668 nan 8.310 nan 0.000 0.456 66 N N 0.798 119.448 118.700 -0.085 0.000 2.396 66 N HA 0.030 4.773 4.740 0.005 0.000 0.180 66 N C 1.564 176.978 175.510 -0.160 0.000 1.028 66 N CA 1.280 54.271 53.050 -0.099 0.000 0.893 66 N CB -0.316 38.157 38.487 -0.022 0.000 0.967 66 N HN 0.410 nan 8.380 nan 0.000 0.440 67 T N 0.822 115.308 114.554 -0.113 0.000 2.777 67 T HA 0.029 4.382 4.350 0.005 0.000 0.266 67 T C 1.850 176.436 174.700 -0.190 0.000 1.040 67 T CA 0.700 62.737 62.100 -0.105 0.000 1.141 67 T CB -0.099 68.755 68.868 -0.024 0.000 0.868 67 T HN 0.176 nan 8.240 nan 0.000 0.444 68 I N 0.700 121.106 120.570 -0.272 0.000 2.252 68 I HA -0.122 4.051 4.170 0.005 0.000 0.245 68 I C 2.236 178.058 176.117 -0.493 0.000 1.102 68 I CA 1.117 62.134 61.300 -0.471 0.000 1.385 68 I CB -0.392 37.197 38.000 -0.685 0.000 1.064 68 I HN 0.191 nan 8.210 nan 0.000 0.414 69 L N 0.224 121.175 121.223 -0.453 0.000 2.017 69 L HA -0.205 4.138 4.340 0.005 0.000 0.208 69 L C 2.814 179.181 176.870 -0.839 0.000 1.073 69 L CA 1.503 56.031 54.840 -0.520 0.000 0.745 69 L CB -0.514 41.336 42.059 -0.348 0.000 0.894 69 L HN 0.169 nan 8.230 nan 0.000 0.432 70 R N -1.341 118.639 120.500 -0.866 0.000 2.092 70 R HA -0.194 4.149 4.340 0.005 0.000 0.231 70 R C 2.304 178.407 176.300 -0.328 0.000 1.119 70 R CA 1.364 56.935 56.100 -0.882 0.000 0.970 70 R CB -0.476 29.573 30.300 -0.418 0.000 0.864 70 R HN 0.380 nan 8.270 nan 0.000 0.440 71 H N 1.087 119.974 119.070 -0.305 0.000 2.321 71 H HA -0.046 4.512 4.556 0.005 0.000 0.300 71 H C 1.872 177.103 175.328 -0.162 0.000 1.087 71 H CA 1.654 57.602 56.048 -0.166 0.000 1.319 71 H CB -0.226 29.444 29.762 -0.154 0.000 1.379 71 H HN 0.043 nan 8.280 nan 0.000 0.501 72 L N -0.610 120.378 121.223 -0.393 0.000 2.093 72 L HA -0.048 4.295 4.340 0.005 0.000 0.208 72 L C 2.815 179.530 176.870 -0.259 0.000 1.085 72 L CA 1.024 55.619 54.840 -0.408 0.000 0.755 72 L CB -0.736 41.041 42.059 -0.470 0.000 0.904 72 L HN 0.499 nan 8.230 nan 0.000 0.435 73 G N -0.382 108.272 108.800 -0.244 0.000 2.418 73 G HA2 -0.259 3.704 3.960 0.005 0.000 0.217 73 G HA3 -0.259 3.704 3.960 0.005 0.000 0.217 73 G C 1.767 176.747 174.900 0.132 0.000 1.158 73 G CA 0.513 45.596 45.100 -0.028 0.000 0.771 73 G HN 0.223 nan 8.290 nan 0.000 0.545 74 R N 0.076 120.656 120.500 0.132 0.000 2.062 74 R HA -0.087 4.256 4.340 0.005 0.000 0.231 74 R C 3.072 179.374 176.300 0.004 0.000 1.136 74 R CA 2.057 58.236 56.100 0.132 0.000 0.948 74 R CB -0.529 29.814 30.300 0.072 0.000 0.845 74 R HN 0.484 nan 8.270 nan 0.000 0.430 75 T N -1.373 113.114 114.554 -0.112 0.000 2.867 75 T HA -0.052 4.301 4.350 0.005 0.000 0.268 75 T C 1.657 176.331 174.700 -0.042 0.000 1.057 75 T CA 0.950 62.989 62.100 -0.102 0.000 1.136 75 T CB -0.076 68.674 68.868 -0.196 0.000 0.874 75 T HN 0.207 nan 8.240 nan 0.000 0.466 76 L N 0.633 121.829 121.223 -0.045 0.000 2.628 76 L HA 0.433 4.776 4.340 0.005 0.000 0.229 76 L C 1.610 178.484 176.870 0.007 0.000 1.137 76 L CA 0.107 54.937 54.840 -0.018 0.000 0.909 76 L CB -0.340 41.693 42.059 -0.045 0.000 1.137 76 L HN 0.556 nan 8.230 nan 0.000 0.470 77 G N 1.507 110.324 108.800 0.029 0.000 2.256 77 G HA2 -0.267 3.696 3.960 0.005 0.000 0.272 77 G HA3 -0.267 3.696 3.960 0.005 0.000 0.272 77 G C 0.096 175.029 174.900 0.055 0.000 1.076 77 G CA 0.017 45.145 45.100 0.046 0.000 0.882 77 G HN 0.357 nan 8.290 nan 0.000 0.497 78 L N -1.051 120.231 121.223 0.099 0.000 2.999 78 L HA 0.443 4.786 4.340 0.005 0.000 0.263 78 L C 0.214 177.191 176.870 0.178 0.000 1.320 78 L CA -0.673 54.219 54.840 0.088 0.000 0.913 78 L CB 0.359 42.477 42.059 0.098 0.000 1.296 78 L HN 0.162 nan 8.230 nan 0.000 0.546 79 Y N 1.091 121.439 120.300 0.080 0.000 2.685 79 Y HA 0.534 5.087 4.550 0.005 0.000 0.257 79 Y C 0.829 176.752 175.900 0.038 0.000 1.053 79 Y CA -0.519 57.655 58.100 0.123 0.000 1.106 79 Y CB 0.879 39.438 38.460 0.166 0.000 1.193 79 Y HN 0.354 nan 8.280 nan 0.000 0.602 80 G N 1.328 110.225 108.800 0.163 0.000 2.730 80 G HA2 -0.269 3.694 3.960 0.005 0.000 0.686 80 G HA3 -0.269 3.694 3.960 0.005 0.000 0.686 80 G C 0.632 175.569 174.900 0.062 0.000 1.343 80 G CA -0.175 44.980 45.100 0.091 0.000 0.826 80 G HN 0.438 nan 8.290 nan 0.000 0.582 81 K N -0.424 119.998 120.400 0.036 0.000 2.305 81 K HA 0.268 4.591 4.320 0.005 0.000 0.199 81 K C 0.609 177.220 176.600 0.017 0.000 1.047 81 K CA 1.551 57.851 56.287 0.023 0.000 0.976 81 K CB 0.169 32.680 32.500 0.018 0.000 0.765 81 K HN 0.852 nan 8.250 nan 0.000 0.474 82 D N -1.149 119.262 120.400 0.018 0.000 2.759 82 D HA 0.025 4.668 4.640 0.005 0.000 0.321 82 D C 0.364 176.665 176.300 0.002 0.000 1.267 82 D CA -0.827 53.177 54.000 0.006 0.000 0.933 82 D CB 0.607 41.410 40.800 0.006 0.000 1.431 82 D HN -0.125 nan 8.370 nan 0.000 0.504 83 Q N -0.889 118.905 119.800 -0.010 0.000 2.124 83 Q HA -0.227 4.116 4.340 0.005 0.000 0.202 83 Q C 1.835 177.838 176.000 0.005 0.000 0.977 83 Q CA 1.805 57.598 55.803 -0.017 0.000 0.850 83 Q CB -0.061 28.665 28.738 -0.020 0.000 0.901 83 Q HN 0.619 nan 8.270 nan 0.000 0.429 84 Q N 0.996 120.802 119.800 0.010 0.000 2.050 84 Q HA -0.207 4.136 4.340 0.005 0.000 0.202 84 Q C 1.650 177.666 176.000 0.028 0.000 0.980 84 Q CA 1.462 57.274 55.803 0.016 0.000 0.840 84 Q CB 0.122 28.867 28.738 0.011 0.000 0.898 84 Q HN 0.346 nan 8.270 nan 0.000 0.424 85 E N -0.169 120.051 120.200 0.032 0.000 2.106 85 E HA -0.165 4.188 4.350 0.005 0.000 0.192 85 E C 1.954 178.604 176.600 0.082 0.000 0.984 85 E CA 0.715 57.141 56.400 0.044 0.000 0.806 85 E CB -0.116 29.608 29.700 0.040 0.000 0.750 85 E HN 0.525 nan 8.360 nan 0.000 0.458 86 A N 1.640 124.523 122.820 0.106 0.000 1.908 86 A HA -0.153 4.170 4.320 0.005 0.000 0.218 86 A C 2.398 180.113 177.584 0.220 0.000 1.181 86 A CA 1.764 53.931 52.037 0.217 0.000 0.627 86 A CB -0.533 18.476 19.000 0.016 0.000 0.818 86 A HN 0.293 nan 8.150 nan 0.000 0.445 87 A N -0.284 122.603 122.820 0.111 0.000 1.898 87 A HA -0.004 4.319 4.320 0.005 0.000 0.216 87 A C 2.149 179.778 177.584 0.076 0.000 1.181 87 A CA 1.416 53.509 52.037 0.094 0.000 0.620 87 A CB -0.563 18.468 19.000 0.052 0.000 0.819 87 A HN 0.476 nan 8.150 nan 0.000 0.442 88 L N -0.546 120.707 121.223 0.050 0.000 2.083 88 L HA -0.147 4.196 4.340 0.005 0.000 0.209 88 L C 2.496 179.363 176.870 -0.005 0.000 1.083 88 L CA 0.939 55.790 54.840 0.018 0.000 0.752 88 L CB -0.633 41.431 42.059 0.007 0.000 0.899 88 L HN 0.237 nan 8.230 nan 0.000 0.433 89 V N -0.196 119.712 119.914 -0.011 0.000 2.343 89 V HA -0.289 3.834 4.120 0.005 0.000 0.247 89 V C 2.146 178.153 176.094 -0.145 0.000 1.051 89 V CA 1.876 64.082 62.300 -0.157 0.000 1.036 89 V CB -0.473 31.211 31.823 -0.231 0.000 0.654 89 V HN 0.425 nan 8.190 nan 0.000 0.451 90 D N -0.653 119.784 120.400 0.062 0.000 2.117 90 D HA -0.200 4.443 4.640 0.005 0.000 0.197 90 D C 2.056 178.400 176.300 0.073 0.000 0.987 90 D CA 1.510 55.593 54.000 0.138 0.000 0.829 90 D CB -0.238 40.692 40.800 0.216 0.000 0.961 90 D HN 0.388 nan 8.370 nan 0.000 0.460 91 M N 0.277 119.906 119.600 0.048 0.000 2.108 91 M HA -0.170 4.313 4.480 0.005 0.000 0.261 91 M C 1.894 178.217 176.300 0.038 0.000 1.066 91 M CA 1.165 56.486 55.300 0.034 0.000 1.107 91 M CB 0.143 32.751 32.600 0.014 0.000 1.356 91 M HN -0.146 nan 8.290 nan 0.000 0.406 92 V N 0.688 120.614 119.914 0.021 0.000 2.307 92 V HA -0.282 3.841 4.120 0.005 0.000 0.245 92 V C 2.228 178.367 176.094 0.076 0.000 1.045 92 V CA 2.140 64.484 62.300 0.073 0.000 1.024 92 V CB -1.136 30.686 31.823 -0.002 0.000 0.651 92 V HN 0.614 nan 8.190 nan 0.000 0.449 93 N N 0.116 118.809 118.700 -0.012 0.000 2.166 93 N HA -0.208 4.535 4.740 0.005 0.000 0.186 93 N C 1.482 177.047 175.510 0.091 0.000 1.019 93 N CA 1.709 54.778 53.050 0.032 0.000 0.856 93 N CB -0.061 38.496 38.487 0.117 0.000 0.993 93 N HN 0.458 nan 8.380 nan 0.000 0.426 94 D N -0.200 120.257 120.400 0.096 0.000 2.178 94 D HA -0.069 4.574 4.640 0.005 0.000 0.202 94 D C 1.790 178.154 176.300 0.106 0.000 0.974 94 D CA 0.910 54.966 54.000 0.093 0.000 0.841 94 D CB -0.673 40.173 40.800 0.076 0.000 0.953 94 D HN 0.395 nan 8.370 nan 0.000 0.478 95 G N 0.574 109.459 108.800 0.140 0.000 2.402 95 G HA2 -0.180 3.783 3.960 0.005 0.000 0.216 95 G HA3 -0.180 3.783 3.960 0.005 0.000 0.216 95 G C 1.853 176.947 174.900 0.323 0.000 1.162 95 G CA 0.573 45.798 45.100 0.210 0.000 0.777 95 G HN 0.225 nan 8.290 nan 0.000 0.539 96 V N 0.994 121.048 119.914 0.233 0.000 2.343 96 V HA -0.169 3.954 4.120 0.005 0.000 0.247 96 V C 2.686 178.826 176.094 0.077 0.000 1.051 96 V CA 2.333 64.655 62.300 0.036 0.000 1.036 96 V CB -0.290 31.469 31.823 -0.107 0.000 0.654 96 V HN 0.503 nan 8.190 nan 0.000 0.451 97 E N 0.715 120.969 120.200 0.090 0.000 2.077 97 E HA -0.237 4.116 4.350 0.005 0.000 0.193 97 E C 1.755 178.422 176.600 0.112 0.000 0.989 97 E CA 1.792 58.247 56.400 0.092 0.000 0.800 97 E CB -0.409 29.339 29.700 0.080 0.000 0.746 97 E HN 0.587 nan 8.360 nan 0.000 0.452 98 D N -0.262 120.207 120.400 0.115 0.000 2.104 98 D HA -0.157 4.486 4.640 0.005 0.000 0.194 98 D C 1.838 178.227 176.300 0.147 0.000 0.994 98 D CA 1.058 55.126 54.000 0.114 0.000 0.830 98 D CB -0.346 40.508 40.800 0.091 0.000 0.959 98 D HN 0.232 nan 8.370 nan 0.000 0.452 99 L N 0.744 122.067 121.223 0.167 0.000 2.109 99 L HA -0.012 4.331 4.340 0.005 0.000 0.207 99 L C 2.178 179.225 176.870 0.295 0.000 1.086 99 L CA 1.411 56.374 54.840 0.206 0.000 0.760 99 L CB -0.386 41.770 42.059 0.160 0.000 0.910 99 L HN -0.132 nan 8.230 nan 0.000 0.437 100 R N -1.424 119.214 120.500 0.230 0.000 2.096 100 R HA -0.182 4.161 4.340 0.005 0.000 0.235 100 R C 2.315 178.796 176.300 0.303 0.000 1.127 100 R CA 1.836 58.091 56.100 0.258 0.000 0.968 100 R CB -0.586 29.805 30.300 0.152 0.000 0.861 100 R HN 0.495 nan 8.270 nan 0.000 0.440 101 C N 0.710 120.146 119.300 0.227 0.000 2.429 101 C HA -0.034 4.429 4.460 0.005 0.000 0.277 101 C C 2.389 177.517 174.990 0.230 0.000 1.262 101 C CA 0.822 59.959 59.018 0.197 0.000 1.733 101 C CB -0.561 27.264 27.740 0.140 0.000 2.010 101 C HN 0.512 nan 8.230 nan 0.000 0.483 102 K N -0.503 120.064 120.400 0.280 0.000 2.057 102 K HA -0.168 4.155 4.320 0.005 0.000 0.206 102 K C 1.942 178.775 176.600 0.389 0.000 1.050 102 K CA 1.566 58.057 56.287 0.340 0.000 0.935 102 K CB -0.406 32.329 32.500 0.391 0.000 0.715 102 K HN 0.654 nan 8.250 nan 0.000 0.439 103 Y N 1.881 122.368 120.300 0.311 0.000 2.145 103 Y HA -0.214 4.338 4.550 0.003 0.000 0.286 103 Y C 1.873 177.788 175.900 0.025 0.000 1.145 103 Y CA 1.440 59.601 58.100 0.103 0.000 1.148 103 Y CB -0.183 38.389 38.460 0.187 0.000 0.981 103 Y HN -0.080 nan 8.280 nan 0.000 0.507 104 I N -0.727 119.986 120.570 0.237 0.000 2.226 104 I HA -0.327 3.846 4.170 0.005 0.000 0.245 104 I C 2.797 179.004 176.117 0.149 0.000 1.100 104 I CA 1.658 63.090 61.300 0.219 0.000 1.374 104 I CB -0.720 37.462 38.000 0.304 0.000 1.057 104 I HN 0.256 nan 8.210 nan 0.000 0.413 105 S N 0.986 116.756 115.700 0.118 0.000 2.370 105 S HA -0.206 4.267 4.470 0.005 0.000 0.226 105 S C 2.004 176.618 174.600 0.022 0.000 1.033 105 S CA 1.520 59.775 58.200 0.092 0.000 1.011 105 S CB -0.329 62.932 63.200 0.103 0.000 0.852 105 S HN 0.350 nan 8.310 nan 0.000 0.457 106 L N 1.634 122.803 121.223 -0.088 0.000 2.005 106 L HA 0.022 4.365 4.340 0.005 0.000 0.207 106 L C 2.087 178.873 176.870 -0.141 0.000 1.072 106 L CA 1.724 56.454 54.840 -0.183 0.000 0.744 106 L CB -0.628 41.137 42.059 -0.491 0.000 0.895 106 L HN 0.288 nan 8.230 nan 0.000 0.433 107 I N -0.902 119.481 120.570 -0.311 0.000 2.208 107 I HA -0.310 3.863 4.170 0.005 0.000 0.245 107 I C 2.271 178.128 176.117 -0.432 0.000 1.097 107 I CA 1.822 62.866 61.300 -0.426 0.000 1.363 107 I CB -1.280 36.252 38.000 -0.780 0.000 1.051 107 I HN 0.339 nan 8.210 nan 0.000 0.413 108 Y N 0.301 120.532 120.300 -0.115 0.000 2.509 108 Y HA -0.020 4.533 4.550 0.005 0.000 0.270 108 Y C 2.372 178.244 175.900 -0.046 0.000 1.103 108 Y CA 1.055 59.105 58.100 -0.083 0.000 1.278 108 Y CB -0.064 38.353 38.460 -0.072 0.000 1.087 108 Y HN 0.248 nan 8.280 nan 0.000 0.542 109 T N -4.350 110.266 114.554 0.103 0.000 3.004 109 T HA 0.241 4.594 4.350 0.005 0.000 0.266 109 T C 0.299 175.026 174.700 0.046 0.000 0.986 109 T CA 0.159 62.302 62.100 0.071 0.000 0.902 109 T CB -0.059 68.850 68.868 0.068 0.000 1.118 109 T HN 0.078 nan 8.240 nan 0.000 0.522 110 N N 0.083 118.806 118.700 0.039 0.000 2.728 110 N HA 0.196 4.939 4.740 0.005 0.000 0.221 110 N C -0.469 175.052 175.510 0.018 0.000 1.412 110 N CA -0.459 52.608 53.050 0.029 0.000 1.003 110 N CB -0.230 38.270 38.487 0.021 0.000 1.525 110 N HN 0.192 nan 8.380 nan 0.000 0.552 111 Y N 1.047 121.286 120.300 -0.102 0.000 2.130 111 Y HA -0.017 4.544 4.550 0.020 0.000 0.287 111 Y C 1.644 177.492 175.900 -0.087 0.000 1.124 111 Y CA 1.956 59.974 58.100 -0.136 0.000 1.118 111 Y CB 0.268 38.624 38.460 -0.173 0.000 0.994 111 Y HN 0.258 nan 8.280 nan 0.000 0.497 112 E N 0.449 120.704 120.200 0.091 0.000 2.070 112 E HA -0.207 4.146 4.350 0.005 0.000 0.197 112 E C 2.109 178.677 176.600 -0.052 0.000 1.004 112 E CA 1.720 58.130 56.400 0.018 0.000 0.805 112 E CB -0.644 29.091 29.700 0.059 0.000 0.744 112 E HN 0.514 nan 8.360 nan 0.000 0.451 113 A N -0.343 122.458 122.820 -0.030 0.000 2.218 113 A HA 0.265 4.588 4.320 0.005 0.000 0.209 113 A C 1.936 179.498 177.584 -0.037 0.000 1.168 113 A CA 0.985 53.006 52.037 -0.027 0.000 0.804 113 A CB -0.061 18.936 19.000 -0.005 0.000 0.834 113 A HN 0.286 nan 8.150 nan 0.000 0.482 114 G N -1.094 107.663 108.800 -0.071 0.000 3.274 114 G HA2 0.099 4.062 3.960 0.005 0.000 0.250 114 G HA3 0.099 4.062 3.960 0.005 0.000 0.250 114 G C 1.209 176.066 174.900 -0.072 0.000 1.024 114 G CA 0.526 45.598 45.100 -0.046 0.000 0.840 114 G HN 0.406 nan 8.290 nan 0.000 0.522 115 K N 0.802 121.074 120.400 -0.214 0.000 2.026 115 K HA -0.119 4.204 4.320 0.005 0.000 0.208 115 K C 1.788 178.355 176.600 -0.054 0.000 1.048 115 K CA 1.686 57.820 56.287 -0.255 0.000 0.929 115 K CB -0.013 32.176 32.500 -0.518 0.000 0.713 115 K HN 0.036 nan 8.250 nan 0.000 0.439 116 D N 1.010 121.379 120.400 -0.050 0.000 2.104 116 D HA -0.162 4.481 4.640 0.005 0.000 0.194 116 D C 1.587 177.907 176.300 0.034 0.000 0.994 116 D CA 1.376 55.374 54.000 -0.003 0.000 0.830 116 D CB -0.370 40.423 40.800 -0.011 0.000 0.959 116 D HN 0.258 nan 8.370 nan 0.000 0.452 117 D N -0.832 119.591 120.400 0.038 0.000 2.117 117 D HA -0.157 4.486 4.640 0.005 0.000 0.197 117 D C 1.901 178.246 176.300 0.075 0.000 0.987 117 D CA 0.588 54.616 54.000 0.047 0.000 0.829 117 D CB -0.509 40.317 40.800 0.043 0.000 0.961 117 D HN 0.292 nan 8.370 nan 0.000 0.460 118 Y N 1.319 121.615 120.300 -0.007 0.000 2.145 118 Y HA -0.230 4.320 4.550 0.001 0.000 0.286 118 Y C 2.202 178.134 175.900 0.053 0.000 1.145 118 Y CA 1.229 59.344 58.100 0.025 0.000 1.148 118 Y CB -0.249 38.217 38.460 0.010 0.000 0.981 118 Y HN -0.190 nan 8.280 nan 0.000 0.507 119 V N 0.668 120.721 119.914 0.231 0.000 2.427 119 V HA -0.284 3.839 4.120 0.005 0.000 0.248 119 V C 2.337 178.471 176.094 0.067 0.000 1.051 119 V CA 2.226 64.627 62.300 0.168 0.000 1.048 119 V CB -0.634 31.275 31.823 0.143 0.000 0.666 119 V HN 0.335 nan 8.190 nan 0.000 0.456 120 K N 0.433 120.857 120.400 0.039 0.000 2.148 120 K HA -0.074 4.249 4.320 0.005 0.000 0.204 120 K C 1.952 178.547 176.600 -0.008 0.000 1.050 120 K CA 1.364 57.661 56.287 0.018 0.000 0.942 120 K CB -0.179 32.330 32.500 0.014 0.000 0.724 120 K HN 0.449 nan 8.250 nan 0.000 0.446 121 A N 0.644 123.434 122.820 -0.050 0.000 2.178 121 A HA 0.024 4.347 4.320 0.005 0.000 0.211 121 A C 1.748 179.256 177.584 -0.126 0.000 1.157 121 A CA 0.151 52.135 52.037 -0.089 0.000 0.780 121 A CB -0.222 18.704 19.000 -0.122 0.000 0.828 121 A HN 0.323 nan 8.150 nan 0.000 0.476 122 L N 0.826 121.972 121.223 -0.129 0.000 2.012 122 L HA -0.055 4.288 4.340 0.005 0.000 0.210 122 L C -0.807 176.062 176.870 -0.002 0.000 1.073 122 L CA 2.410 57.186 54.840 -0.108 0.000 0.748 122 L CB -1.203 40.866 42.059 0.016 0.000 0.891 122 L HN 0.145 nan 8.230 nan 0.000 0.431 123 P HA -0.128 nan 4.420 nan 0.000 0.216 123 P C 1.598 178.999 177.300 0.169 0.000 1.153 123 P CA 1.894 65.154 63.100 0.267 0.000 0.858 123 P CB -0.423 31.402 31.700 0.208 0.000 0.789 124 G N -0.583 108.249 108.800 0.052 0.000 2.448 124 G HA2 -0.227 3.736 3.960 0.005 0.000 0.219 124 G HA3 -0.227 3.736 3.960 0.005 0.000 0.219 124 G C 1.511 176.365 174.900 -0.077 0.000 1.127 124 G CA 0.523 45.620 45.100 -0.005 0.000 0.766 124 G HN 0.241 nan 8.290 nan 0.000 0.552 125 Q N -0.337 119.404 119.800 -0.098 0.000 2.269 125 Q HA 0.225 4.568 4.340 0.005 0.000 0.201 125 Q C 2.559 178.479 176.000 -0.134 0.000 0.946 125 Q CA 0.360 56.090 55.803 -0.122 0.000 0.877 125 Q CB 0.078 28.738 28.738 -0.129 0.000 0.963 125 Q HN 0.495 nan 8.270 nan 0.000 0.472 126 L N 0.042 121.146 121.223 -0.198 0.000 2.354 126 L HA 0.032 4.375 4.340 0.005 0.000 0.212 126 L C 2.402 178.932 176.870 -0.566 0.000 1.091 126 L CA 0.336 54.994 54.840 -0.303 0.000 0.828 126 L CB -0.214 41.532 42.059 -0.521 0.000 0.973 126 L HN 0.106 nan 8.230 nan 0.000 0.461 127 K N 0.921 120.997 120.400 -0.541 0.000 2.089 127 K HA -0.205 4.118 4.320 0.005 0.000 0.210 127 K C -0.562 175.845 176.600 -0.322 0.000 1.048 127 K CA 1.715 57.786 56.287 -0.360 0.000 0.926 127 K CB -0.710 31.782 32.500 -0.014 0.000 0.714 127 K HN 0.161 nan 8.250 nan 0.000 0.448 128 P HA -0.150 nan 4.420 nan 0.000 0.216 128 P C 0.735 177.710 177.300 -0.542 0.000 1.150 128 P CA 1.309 64.100 63.100 -0.514 0.000 0.837 128 P CB -0.036 31.238 31.700 -0.710 0.000 0.786 129 F N -0.372 119.433 119.950 -0.242 0.000 2.206 129 F HA -0.073 4.456 4.527 0.002 0.000 0.298 129 F C 2.439 178.083 175.800 -0.259 0.000 1.090 129 F CA 1.022 58.868 58.000 -0.256 0.000 1.323 129 F CB -1.256 37.572 39.000 -0.286 0.000 1.028 129 F HN -0.046 nan 8.300 nan 0.000 0.492 130 E N 0.338 120.456 120.200 -0.136 0.000 2.072 130 E HA -0.145 4.208 4.350 0.005 0.000 0.191 130 E C 2.054 178.621 176.600 -0.054 0.000 0.985 130 E CA 1.975 58.330 56.400 -0.074 0.000 0.801 130 E CB -0.469 29.249 29.700 0.029 0.000 0.750 130 E HN 0.221 nan 8.360 nan 0.000 0.452 131 T N 0.928 115.432 114.554 -0.083 0.000 2.708 131 T HA -0.128 4.225 4.350 0.005 0.000 0.266 131 T C 1.803 176.457 174.700 -0.077 0.000 1.037 131 T CA 1.431 63.488 62.100 -0.071 0.000 1.146 131 T CB -0.296 68.515 68.868 -0.096 0.000 0.865 131 T HN 0.129 nan 8.240 nan 0.000 0.435 132 L N 0.336 121.499 121.223 -0.100 0.000 2.042 132 L HA -0.071 4.272 4.340 0.005 0.000 0.210 132 L C 2.534 179.359 176.870 -0.074 0.000 1.076 132 L CA 1.153 55.945 54.840 -0.081 0.000 0.749 132 L CB -0.598 41.416 42.059 -0.074 0.000 0.893 132 L HN 0.255 nan 8.230 nan 0.000 0.432 133 L N -0.397 120.768 121.223 -0.097 0.000 2.046 133 L HA -0.217 4.126 4.340 0.005 0.000 0.208 133 L C 2.892 179.726 176.870 -0.060 0.000 1.077 133 L CA 1.665 56.442 54.840 -0.106 0.000 0.747 133 L CB -0.584 41.382 42.059 -0.155 0.000 0.896 133 L HN 0.430 nan 8.230 nan 0.000 0.432 134 S N -0.815 114.858 115.700 -0.044 0.000 2.442 134 S HA -0.237 4.236 4.470 0.005 0.000 0.236 134 S C 1.653 176.238 174.600 -0.026 0.000 1.007 134 S CA 0.981 59.165 58.200 -0.026 0.000 0.965 134 S CB -0.288 62.903 63.200 -0.015 0.000 0.773 134 S HN 0.541 nan 8.310 nan 0.000 0.504 135 Q N 0.685 120.466 119.800 -0.032 0.000 2.319 135 Q HA 0.296 4.639 4.340 0.005 0.000 0.202 135 Q C -0.236 175.752 176.000 -0.021 0.000 0.896 135 Q CA -0.085 55.703 55.803 -0.026 0.000 0.942 135 Q CB 0.047 28.767 28.738 -0.030 0.000 1.083 135 Q HN 0.528 nan 8.270 nan 0.000 0.510 136 N N 0.848 119.534 118.700 -0.023 0.000 2.682 136 N HA 0.050 4.793 4.740 0.005 0.000 0.252 136 N C -1.032 174.470 175.510 -0.014 0.000 1.081 136 N CA -0.207 52.835 53.050 -0.013 0.000 0.844 136 N CB 0.623 39.105 38.487 -0.008 0.000 1.167 136 N HN -0.115 nan 8.380 nan 0.000 0.523 137 Q N 2.998 122.792 119.800 -0.010 0.000 2.475 137 Q HA -0.171 4.172 4.340 0.005 0.000 0.280 137 Q C 0.675 176.662 176.000 -0.021 0.000 1.234 137 Q CA 1.556 57.352 55.803 -0.013 0.000 0.873 137 Q CB -1.827 26.904 28.738 -0.012 0.000 1.256 137 Q HN 1.051 nan 8.270 nan 0.000 0.475 138 G N -1.784 107.004 108.800 -0.019 0.000 2.187 138 G HA2 -0.052 3.911 3.960 0.005 0.000 0.261 138 G HA3 -0.052 3.911 3.960 0.005 0.000 0.261 138 G C 1.241 176.126 174.900 -0.024 0.000 1.000 138 G CA 0.941 46.029 45.100 -0.019 0.000 0.718 138 G HN 1.993 nan 8.290 nan 0.000 0.519 139 G N -1.150 107.630 108.800 -0.034 0.000 2.153 139 G HA2 -0.262 3.701 3.960 0.005 0.000 0.252 139 G HA3 -0.262 3.701 3.960 0.005 0.000 0.252 139 G C 1.032 175.909 174.900 -0.040 0.000 0.994 139 G CA 1.265 46.340 45.100 -0.042 0.000 0.698 139 G HN 0.857 nan 8.290 nan 0.000 0.521 140 K N 0.070 120.435 120.400 -0.057 0.000 2.426 140 K HA 0.142 4.465 4.320 0.005 0.000 0.193 140 K C 2.083 178.579 176.600 -0.174 0.000 1.028 140 K CA 1.496 57.734 56.287 -0.083 0.000 1.047 140 K CB -0.061 32.401 32.500 -0.064 0.000 0.821 140 K HN 0.752 nan 8.250 nan 0.000 0.513 141 T N -2.523 111.899 114.554 -0.221 0.000 2.709 141 T HA 0.388 4.741 4.350 0.005 0.000 0.174 141 T C 0.367 174.606 174.700 -0.769 0.000 0.774 141 T CA -0.317 61.465 62.100 -0.531 0.000 1.309 141 T CB -0.028 68.672 68.868 -0.281 0.000 2.586 141 T HN -0.109 nan 8.240 nan 0.000 0.401 142 F N -0.740 119.248 119.950 0.063 0.000 2.661 142 F HA 0.671 5.200 4.527 0.004 0.000 0.347 142 F C 1.144 176.968 175.800 0.039 0.000 1.086 142 F CA -1.477 56.585 58.000 0.104 0.000 1.016 142 F CB 0.787 39.797 39.000 0.015 0.000 1.368 142 F HN 0.161 nan 8.300 nan 0.000 0.505 143 I N 0.467 121.168 120.570 0.220 0.000 2.394 143 I HA 0.033 4.206 4.170 0.005 0.000 0.251 143 I C 0.005 176.130 176.117 0.012 0.000 1.136 143 I CA 1.297 62.594 61.300 -0.006 0.000 1.425 143 I CB 0.031 37.990 38.000 -0.068 0.000 1.079 143 I HN 0.097 nan 8.210 nan 0.000 0.425 144 V N 1.027 120.970 119.914 0.049 0.000 2.525 144 V HA 0.717 4.840 4.120 0.005 0.000 0.299 144 V C 0.343 176.474 176.094 0.062 0.000 1.034 144 V CA -0.325 61.989 62.300 0.024 0.000 0.863 144 V CB 0.546 32.353 31.823 -0.027 0.000 0.999 144 V HN 0.596 nan 8.190 nan 0.000 0.423 145 G N 4.669 113.507 108.800 0.063 0.000 2.645 145 G HA2 -0.187 3.776 3.960 0.005 0.000 0.246 145 G HA3 -0.187 3.776 3.960 0.005 0.000 0.246 145 G C -0.067 174.926 174.900 0.156 0.000 1.322 145 G CA 0.360 45.507 45.100 0.078 0.000 0.898 145 G HN 0.676 nan 8.290 nan 0.000 0.573 146 D N 1.304 121.795 120.400 0.152 0.000 2.402 146 D HA 0.200 4.843 4.640 0.005 0.000 0.216 146 D C 1.106 177.585 176.300 0.299 0.000 1.128 146 D CA 0.946 55.092 54.000 0.243 0.000 0.833 146 D CB 0.392 41.273 40.800 0.136 0.000 0.971 146 D HN 0.760 nan 8.370 nan 0.000 0.503 147 Q N -0.378 119.461 119.800 0.065 0.000 2.389 147 Q HA 0.436 4.779 4.340 0.005 0.000 0.277 147 Q C -0.600 174.865 176.000 -0.892 0.000 1.082 147 Q CA -0.862 54.725 55.803 -0.359 0.000 0.810 147 Q CB 2.181 30.815 28.738 -0.174 0.000 1.374 147 Q HN -0.034 nan 8.270 nan 0.000 0.422 148 I N 2.351 122.051 120.570 -1.450 0.000 2.754 148 I HA 0.117 4.290 4.170 0.005 0.000 0.285 148 I C -0.305 175.528 176.117 -0.473 0.000 1.166 148 I CA 0.464 61.063 61.300 -1.167 0.000 1.417 148 I CB 0.787 38.229 38.000 -0.930 0.000 1.382 148 I HN 0.933 nan 8.210 nan 0.000 0.588 149 S N 5.154 120.643 115.700 -0.352 0.000 2.667 149 S HA 0.356 4.829 4.470 0.005 0.000 0.292 149 S C 0.545 175.050 174.600 -0.158 0.000 1.126 149 S CA -0.700 57.361 58.200 -0.230 0.000 0.881 149 S CB 1.190 64.196 63.200 -0.323 0.000 1.132 149 S HN 0.641 nan 8.310 nan 0.000 0.492 150 F N 0.138 120.033 119.950 -0.091 0.000 2.269 150 F HA 0.213 4.742 4.527 0.005 0.000 0.301 150 F C 2.161 177.940 175.800 -0.034 0.000 1.082 150 F CA 0.713 58.706 58.000 -0.013 0.000 1.360 150 F CB -1.049 37.841 39.000 -0.184 0.000 1.041 150 F HN 0.640 nan 8.300 nan 0.000 0.512 151 A N 0.710 123.071 122.820 -0.766 0.000 1.969 151 A HA -0.155 4.168 4.320 0.005 0.000 0.218 151 A C 2.028 179.489 177.584 -0.207 0.000 1.169 151 A CA 1.727 53.472 52.037 -0.487 0.000 0.635 151 A CB -0.930 17.725 19.000 -0.575 0.000 0.810 151 A HN 0.478 nan 8.150 nan 0.000 0.445 152 D N -1.125 119.152 120.400 -0.206 0.000 2.117 152 D HA -0.156 4.487 4.640 0.005 0.000 0.197 152 D C 1.625 177.821 176.300 -0.173 0.000 0.987 152 D CA 1.460 55.383 54.000 -0.129 0.000 0.829 152 D CB -0.258 40.395 40.800 -0.244 0.000 0.961 152 D HN 0.609 nan 8.370 nan 0.000 0.460 153 Y N 1.282 121.552 120.300 -0.050 0.000 2.242 153 Y HA -0.100 4.452 4.550 0.005 0.000 0.291 153 Y C 2.230 178.104 175.900 -0.044 0.000 1.137 153 Y CA 0.820 58.887 58.100 -0.055 0.000 1.181 153 Y CB -0.677 37.736 38.460 -0.078 0.000 0.989 153 Y HN 0.019 nan 8.280 nan 0.000 0.527 154 N N -0.086 118.673 118.700 0.098 0.000 2.106 154 N HA -0.182 4.561 4.740 0.005 0.000 0.188 154 N C 1.882 177.368 175.510 -0.040 0.000 1.029 154 N CA 0.795 53.864 53.050 0.032 0.000 0.848 154 N CB -0.169 38.338 38.487 0.034 0.000 1.007 154 N HN 0.193 nan 8.380 nan 0.000 0.423 155 L N 1.299 122.468 121.223 -0.091 0.000 2.046 155 L HA -0.095 4.248 4.340 0.005 0.000 0.208 155 L C 2.106 178.942 176.870 -0.056 0.000 1.077 155 L CA 1.264 55.993 54.840 -0.185 0.000 0.747 155 L CB -0.930 41.000 42.059 -0.215 0.000 0.896 155 L HN 0.247 nan 8.230 nan 0.000 0.432 156 L N -0.083 121.159 121.223 0.032 0.000 2.012 156 L HA -0.260 4.083 4.340 0.005 0.000 0.210 156 L C 2.181 179.069 176.870 0.032 0.000 1.073 156 L CA 2.414 57.273 54.840 0.032 0.000 0.748 156 L CB -1.038 40.995 42.059 -0.044 0.000 0.891 156 L HN 0.539 nan 8.230 nan 0.000 0.431 157 D N -1.188 119.235 120.400 0.039 0.000 2.117 157 D HA -0.243 4.400 4.640 0.005 0.000 0.197 157 D C 2.177 178.485 176.300 0.013 0.000 0.987 157 D CA 1.386 55.419 54.000 0.054 0.000 0.829 157 D CB -0.167 40.673 40.800 0.067 0.000 0.961 157 D HN 0.313 nan 8.370 nan 0.000 0.460 158 L N 0.108 121.318 121.223 -0.022 0.000 2.042 158 L HA -0.121 4.222 4.340 0.005 0.000 0.210 158 L C 2.109 179.029 176.870 0.082 0.000 1.076 158 L CA 1.530 56.363 54.840 -0.012 0.000 0.749 158 L CB -0.385 41.601 42.059 -0.120 0.000 0.893 158 L HN 0.204 nan 8.230 nan 0.000 0.432 159 L N -1.606 119.630 121.223 0.020 0.000 2.056 159 L HA -0.207 4.136 4.340 0.005 0.000 0.207 159 L C 2.478 179.410 176.870 0.104 0.000 1.078 159 L CA 1.082 55.960 54.840 0.064 0.000 0.749 159 L CB -0.590 41.501 42.059 0.055 0.000 0.901 159 L HN 0.283 nan 8.230 nan 0.000 0.433 160 L N 0.305 121.575 121.223 0.078 0.000 2.012 160 L HA -0.232 4.111 4.340 0.005 0.000 0.210 160 L C 2.597 179.508 176.870 0.068 0.000 1.073 160 L CA 1.652 56.543 54.840 0.085 0.000 0.748 160 L CB -0.590 41.531 42.059 0.102 0.000 0.891 160 L HN 0.351 nan 8.230 nan 0.000 0.431 161 I N -3.391 117.183 120.570 0.007 0.000 2.493 161 I HA -0.229 3.944 4.170 0.005 0.000 0.254 161 I C 2.143 178.196 176.117 -0.106 0.000 1.160 161 I CA 1.454 62.698 61.300 -0.092 0.000 1.445 161 I CB -0.583 37.225 38.000 -0.320 0.000 1.086 161 I HN 0.190 nan 8.210 nan 0.000 0.433 162 H N 0.905 119.978 119.070 0.004 0.000 2.470 162 H HA 0.053 4.610 4.556 0.001 0.000 0.289 162 H C 2.043 177.446 175.328 0.126 0.000 1.033 162 H CA 1.010 57.124 56.048 0.109 0.000 1.331 162 H CB 0.132 29.960 29.762 0.110 0.000 1.414 162 H HN 0.292 nan 8.280 nan 0.000 0.545 163 E N 0.206 120.516 120.200 0.182 0.000 2.204 163 E HA -0.084 4.269 4.350 0.005 0.000 0.194 163 E C 2.164 178.833 176.600 0.115 0.000 0.989 163 E CA 0.400 56.887 56.400 0.144 0.000 0.824 163 E CB 0.089 29.859 29.700 0.117 0.000 0.756 163 E HN 0.287 nan 8.360 nan 0.000 0.477 164 V N 0.955 120.928 119.914 0.098 0.000 2.407 164 V HA -0.190 3.933 4.120 0.005 0.000 0.245 164 V C 2.405 178.557 176.094 0.097 0.000 1.041 164 V CA 1.083 63.432 62.300 0.082 0.000 1.040 164 V CB -0.358 31.503 31.823 0.064 0.000 0.671 164 V HN 0.177 nan 8.190 nan 0.000 0.455 165 L N 0.650 121.944 121.223 0.119 0.000 2.056 165 L HA 0.161 4.504 4.340 0.005 0.000 0.207 165 L C 1.274 178.230 176.870 0.144 0.000 1.078 165 L CA 2.130 57.054 54.840 0.140 0.000 0.749 165 L CB -0.322 41.834 42.059 0.162 0.000 0.901 165 L HN 0.224 nan 8.230 nan 0.000 0.433 166 A N -0.360 122.562 122.820 0.169 0.000 3.030 166 A HA 0.591 4.914 4.320 0.005 0.000 0.335 166 A C -2.546 175.120 177.584 0.136 0.000 1.089 166 A CA -1.230 50.902 52.037 0.158 0.000 0.807 166 A CB -0.285 18.839 19.000 0.207 0.000 1.099 166 A HN 0.090 nan 8.150 nan 0.000 0.474 167 P HA 0.208 nan 4.420 nan 0.000 0.260 167 P C 1.205 178.555 177.300 0.083 0.000 1.172 167 P CA 2.341 65.494 63.100 0.088 0.000 0.760 167 P CB 0.643 32.384 31.700 0.067 0.000 0.773 168 G N 2.589 111.439 108.800 0.085 0.000 2.157 168 G HA2 -0.364 3.599 3.960 0.005 0.000 0.248 168 G HA3 -0.364 3.599 3.960 0.005 0.000 0.248 168 G C 1.129 176.083 174.900 0.091 0.000 0.979 168 G CA 0.149 45.293 45.100 0.073 0.000 0.650 168 G HN 0.701 nan 8.290 nan 0.000 0.529 169 C N -0.478 118.900 119.300 0.131 0.000 2.419 169 C HA 0.354 4.817 4.460 0.005 0.000 0.283 169 C C 2.324 177.454 174.990 0.234 0.000 1.373 169 C CA 1.111 60.234 59.018 0.175 0.000 1.781 169 C CB -1.113 26.756 27.740 0.214 0.000 1.886 169 C HN 0.461 nan 8.230 nan 0.000 0.520 170 L N 0.830 122.176 121.223 0.204 0.000 2.611 170 L HA 0.138 4.481 4.340 0.005 0.000 0.229 170 L C 1.573 178.521 176.870 0.129 0.000 1.137 170 L CA 0.280 55.275 54.840 0.258 0.000 0.901 170 L CB -0.554 41.628 42.059 0.206 0.000 1.098 170 L HN 0.194 nan 8.230 nan 0.000 0.456 171 D N 1.322 121.750 120.400 0.047 0.000 2.218 171 D HA -0.117 4.526 4.640 0.005 0.000 0.204 171 D C 2.049 178.276 176.300 -0.122 0.000 0.976 171 D CA 1.145 55.134 54.000 -0.019 0.000 0.853 171 D CB 0.317 41.105 40.800 -0.020 0.000 0.939 171 D HN 0.301 nan 8.370 nan 0.000 0.481 172 A N -0.678 121.974 122.820 -0.280 0.000 2.251 172 A HA 0.115 4.438 4.320 0.005 0.000 0.209 172 A C 0.031 177.055 177.584 -0.932 0.000 1.187 172 A CA 0.025 51.678 52.037 -0.641 0.000 0.823 172 A CB -0.085 18.382 19.000 -0.889 0.000 0.846 172 A HN 0.061 nan 8.150 nan 0.000 0.486 173 F N -0.987 118.970 119.950 0.011 0.000 2.686 173 F HA 0.365 4.891 4.527 -0.002 0.000 0.365 173 F C -2.165 173.642 175.800 0.011 0.000 1.196 173 F CA -2.394 55.611 58.000 0.007 0.000 1.198 173 F CB 1.365 40.373 39.000 0.012 0.000 1.454 173 F HN -0.043 nan 8.300 nan 0.000 0.539 174 P HA -0.176 nan 4.420 nan 0.000 0.216 174 P C 1.845 179.195 177.300 0.084 0.000 1.153 174 P CA 1.562 64.704 63.100 0.069 0.000 0.858 174 P CB 0.391 32.110 31.700 0.031 0.000 0.789 175 L N -1.789 119.487 121.223 0.089 0.000 2.056 175 L HA -0.128 4.215 4.340 0.005 0.000 0.207 175 L C 2.488 179.405 176.870 0.079 0.000 1.078 175 L CA 1.223 56.099 54.840 0.061 0.000 0.749 175 L CB -0.972 41.101 42.059 0.024 0.000 0.901 175 L HN -0.032 nan 8.230 nan 0.000 0.433 176 L N -0.911 120.366 121.223 0.091 0.000 2.083 176 L HA -0.202 4.141 4.340 0.005 0.000 0.209 176 L C 2.871 179.847 176.870 0.177 0.000 1.083 176 L CA 1.141 56.037 54.840 0.092 0.000 0.752 176 L CB -0.449 41.646 42.059 0.061 0.000 0.899 176 L HN 0.245 nan 8.230 nan 0.000 0.433 177 S N -0.248 115.544 115.700 0.153 0.000 2.356 177 S HA -0.189 4.284 4.470 0.005 0.000 0.223 177 S C 2.137 176.799 174.600 0.104 0.000 1.032 177 S CA 1.331 59.605 58.200 0.125 0.000 1.005 177 S CB -0.096 63.165 63.200 0.101 0.000 0.867 177 S HN 0.441 nan 8.310 nan 0.000 0.449 178 A N -0.022 122.855 122.820 0.095 0.000 1.933 178 A HA -0.049 4.274 4.320 0.005 0.000 0.218 178 A C 2.009 179.642 177.584 0.081 0.000 1.175 178 A CA 1.669 53.745 52.037 0.066 0.000 0.628 178 A CB -1.151 17.878 19.000 0.049 0.000 0.814 178 A HN 0.784 nan 8.150 nan 0.000 0.444 179 Y N 0.655 120.937 120.300 -0.030 0.000 2.128 179 Y HA -0.204 4.349 4.550 0.005 0.000 0.284 179 Y C 2.286 178.161 175.900 -0.042 0.000 1.154 179 Y CA 2.062 60.130 58.100 -0.054 0.000 1.149 179 Y CB -0.399 38.031 38.460 -0.050 0.000 0.976 179 Y HN 0.062 nan 8.280 nan 0.000 0.505 180 V N 0.310 120.263 119.914 0.064 0.000 2.287 180 V HA -0.302 3.821 4.120 0.005 0.000 0.248 180 V C 2.621 178.670 176.094 -0.076 0.000 1.053 180 V CA 2.062 64.337 62.300 -0.042 0.000 1.027 180 V CB -1.589 30.268 31.823 0.056 0.000 0.646 180 V HN 0.653 nan 8.190 nan 0.000 0.447 181 G N -0.759 108.025 108.800 -0.027 0.000 2.418 181 G HA2 -0.286 3.677 3.960 0.005 0.000 0.217 181 G HA3 -0.286 3.677 3.960 0.005 0.000 0.217 181 G C 1.721 176.585 174.900 -0.061 0.000 1.158 181 G CA 0.948 46.030 45.100 -0.029 0.000 0.771 181 G HN 0.430 nan 8.290 nan 0.000 0.545 182 R N -0.212 120.235 120.500 -0.088 0.000 2.070 182 R HA 0.100 4.443 4.340 0.005 0.000 0.233 182 R C 2.614 178.829 176.300 -0.142 0.000 1.137 182 R CA 1.064 57.097 56.100 -0.111 0.000 0.945 182 R CB -0.396 29.826 30.300 -0.131 0.000 0.845 182 R HN 0.353 nan 8.270 nan 0.000 0.430 183 L N 0.145 121.222 121.223 -0.244 0.000 2.083 183 L HA -0.143 4.200 4.340 0.005 0.000 0.209 183 L C 2.320 179.117 176.870 -0.121 0.000 1.083 183 L CA 1.280 55.982 54.840 -0.230 0.000 0.752 183 L CB -0.294 41.506 42.059 -0.432 0.000 0.899 183 L HN 0.249 nan 8.230 nan 0.000 0.433 184 S N -0.179 115.455 115.700 -0.109 0.000 2.474 184 S HA -0.069 4.404 4.470 0.005 0.000 0.235 184 S C 1.893 176.477 174.600 -0.028 0.000 0.997 184 S CA 0.958 59.126 58.200 -0.054 0.000 0.949 184 S CB -0.085 63.089 63.200 -0.045 0.000 0.766 184 S HN 0.488 nan 8.310 nan 0.000 0.517 185 A N 1.101 123.902 122.820 -0.033 0.000 2.178 185 A HA 0.191 4.514 4.320 0.005 0.000 0.211 185 A C 0.878 178.462 177.584 0.001 0.000 1.157 185 A CA -0.174 51.855 52.037 -0.014 0.000 0.780 185 A CB -0.046 18.942 19.000 -0.019 0.000 0.828 185 A HN 0.331 nan 8.150 nan 0.000 0.476 186 R N 1.030 121.533 120.500 0.004 0.000 2.502 186 R HA 0.071 4.414 4.340 0.005 0.000 0.292 186 R C -1.431 174.893 176.300 0.039 0.000 0.998 186 R CA -0.888 55.229 56.100 0.028 0.000 1.056 186 R CB 0.234 30.561 30.300 0.045 0.000 0.939 186 R HN 0.238 nan 8.270 nan 0.000 0.411 187 P HA -0.313 nan 4.420 nan 0.000 0.216 187 P C 0.375 177.708 177.300 0.056 0.000 1.167 187 P CA 1.782 64.907 63.100 0.042 0.000 0.933 187 P CB 0.128 31.851 31.700 0.038 0.000 0.793 188 K N -1.259 119.179 120.400 0.063 0.000 2.057 188 K HA -0.120 4.203 4.320 0.005 0.000 0.207 188 K C 2.241 178.905 176.600 0.108 0.000 1.049 188 K CA 0.918 57.252 56.287 0.078 0.000 0.931 188 K CB -0.730 31.809 32.500 0.064 0.000 0.714 188 K HN 0.041 nan 8.250 nan 0.000 0.440 189 L N 2.030 123.312 121.223 0.098 0.000 2.056 189 L HA -0.135 4.208 4.340 0.005 0.000 0.207 189 L C 2.208 179.146 176.870 0.112 0.000 1.078 189 L CA 1.775 56.689 54.840 0.122 0.000 0.749 189 L CB -0.445 41.678 42.059 0.106 0.000 0.901 189 L HN 0.018 nan 8.230 nan 0.000 0.433 190 K N -0.626 119.813 120.400 0.066 0.000 2.032 190 K HA -0.197 4.126 4.320 0.005 0.000 0.209 190 K C 1.992 178.619 176.600 0.045 0.000 1.048 190 K CA 1.556 57.865 56.287 0.036 0.000 0.927 190 K CB -0.262 32.254 32.500 0.026 0.000 0.712 190 K HN 0.422 nan 8.250 nan 0.000 0.441 191 A N 0.679 123.543 122.820 0.074 0.000 1.902 191 A HA -0.174 4.149 4.320 0.005 0.000 0.217 191 A C 2.021 179.667 177.584 0.104 0.000 1.181 191 A CA 1.474 53.558 52.037 0.078 0.000 0.623 191 A CB -0.848 18.204 19.000 0.088 0.000 0.818 191 A HN 0.541 nan 8.150 nan 0.000 0.443 192 F N 0.624 120.576 119.950 0.003 0.000 2.102 192 F HA -0.120 4.410 4.527 0.004 0.000 0.298 192 F C 1.867 177.637 175.800 -0.051 0.000 1.105 192 F CA 1.674 59.681 58.000 0.011 0.000 1.239 192 F CB -0.357 38.659 39.000 0.026 0.000 0.991 192 F HN 0.130 nan 8.300 nan 0.000 0.474 193 L N -0.153 120.938 121.223 -0.220 0.000 2.191 193 L HA -0.170 4.173 4.340 0.005 0.000 0.212 193 L C 2.457 179.220 176.870 -0.179 0.000 1.103 193 L CA 1.092 55.652 54.840 -0.467 0.000 0.769 193 L CB -0.936 40.944 42.059 -0.298 0.000 0.908 193 L HN 0.287 nan 8.230 nan 0.000 0.438 194 A N -0.825 121.943 122.820 -0.087 0.000 2.238 194 A HA 0.072 4.395 4.320 0.005 0.000 0.210 194 A C 1.274 178.845 177.584 -0.022 0.000 1.179 194 A CA 0.324 52.349 52.037 -0.021 0.000 0.827 194 A CB -0.172 18.826 19.000 -0.004 0.000 0.856 194 A HN 0.397 nan 8.150 nan 0.000 0.488 195 S N -0.501 115.159 115.700 -0.066 0.000 2.601 195 S HA 0.382 4.855 4.470 0.005 0.000 0.271 195 S C -1.832 172.741 174.600 -0.044 0.000 1.305 195 S CA -0.961 57.209 58.200 -0.049 0.000 1.022 195 S CB 1.017 64.190 63.200 -0.045 0.000 0.940 195 S HN 0.018 nan 8.310 nan 0.000 0.525 196 P HA -0.093 nan 4.420 nan 0.000 0.218 196 P C 1.327 178.614 177.300 -0.021 0.000 1.148 196 P CA 1.092 64.182 63.100 -0.018 0.000 0.822 196 P CB 0.037 31.731 31.700 -0.009 0.000 0.784 197 E N -1.912 118.278 120.200 -0.016 0.000 2.171 197 E HA -0.248 4.105 4.350 0.005 0.000 0.197 197 E C 1.684 178.294 176.600 0.016 0.000 0.997 197 E CA 1.097 57.513 56.400 0.025 0.000 0.810 197 E CB -0.273 29.480 29.700 0.089 0.000 0.738 197 E HN 0.272 nan 8.360 nan 0.000 0.467 198 Y N -0.607 119.522 120.300 -0.285 0.000 2.314 198 Y HA -0.010 4.542 4.550 0.004 0.000 0.294 198 Y C 1.987 177.800 175.900 -0.144 0.000 1.139 198 Y CA 0.761 58.675 58.100 -0.309 0.000 1.162 198 Y CB -0.154 37.886 38.460 -0.701 0.000 1.121 198 Y HN -0.160 nan 8.280 nan 0.000 0.529 199 V N 1.513 121.395 119.914 -0.053 0.000 2.392 199 V HA -0.305 3.818 4.120 0.005 0.000 0.249 199 V C 1.291 177.313 176.094 -0.119 0.000 1.059 199 V CA 2.146 64.394 62.300 -0.086 0.000 1.051 199 V CB -0.708 31.119 31.823 0.007 0.000 0.658 199 V HN 0.456 nan 8.190 nan 0.000 0.455 200 N N -0.006 118.643 118.700 -0.084 0.000 2.449 200 N HA 0.162 4.905 4.740 0.005 0.000 0.191 200 N C 0.130 175.599 175.510 -0.068 0.000 1.161 200 N CA 0.337 53.350 53.050 -0.062 0.000 0.863 200 N CB -0.021 38.446 38.487 -0.032 0.000 0.980 200 N HN 0.410 nan 8.380 nan 0.000 0.458 201 L N 1.935 123.091 121.223 -0.112 0.000 2.325 201 L HA 0.447 4.790 4.340 0.005 0.000 0.278 201 L C -2.065 174.733 176.870 -0.121 0.000 1.023 201 L CA -1.826 52.962 54.840 -0.088 0.000 0.811 201 L CB 1.902 43.923 42.059 -0.062 0.000 1.249 201 L HN -0.161 nan 8.230 nan 0.000 0.431 202 P HA 0.211 nan 4.420 nan 0.000 0.276 202 P C 0.787 178.050 177.300 -0.061 0.000 1.244 202 P CA -0.394 62.660 63.100 -0.076 0.000 0.801 202 P CB 1.555 33.219 31.700 -0.060 0.000 1.006 203 I N 0.570 121.109 120.570 -0.053 0.000 2.179 203 I HA -0.218 3.955 4.170 0.005 0.000 0.242 203 I C 1.002 177.154 176.117 0.058 0.000 1.088 203 I CA 1.638 62.936 61.300 -0.002 0.000 1.357 203 I CB -0.448 37.563 38.000 0.019 0.000 1.051 203 I HN 0.447 nan 8.210 nan 0.000 0.409 204 N N -0.867 117.842 118.700 0.015 0.000 2.653 204 N HA 0.419 5.162 4.740 0.005 0.000 0.294 204 N C 0.495 176.003 175.510 -0.004 0.000 1.305 204 N CA -0.201 52.869 53.050 0.034 0.000 0.827 204 N CB 1.042 39.447 38.487 -0.137 0.000 1.415 204 N HN -0.023 nan 8.380 nan 0.000 0.546 205 G N -0.767 108.071 108.800 0.063 0.000 3.126 205 G HA2 -0.055 3.908 3.960 0.005 0.000 0.224 205 G HA3 -0.055 3.908 3.960 0.005 0.000 0.224 205 G C 0.263 175.141 174.900 -0.036 0.000 1.142 205 G CA -0.105 44.990 45.100 -0.008 0.000 0.759 205 G HN 0.657 nan 8.290 nan 0.000 0.550 206 N N -0.483 118.154 118.700 -0.106 0.000 2.204 206 N HA 0.197 4.940 4.740 0.005 0.000 0.219 206 N C 1.354 176.745 175.510 -0.200 0.000 1.151 206 N CA 0.090 53.052 53.050 -0.146 0.000 0.867 206 N CB 0.148 38.519 38.487 -0.193 0.000 1.043 206 N HN 0.264 nan 8.380 nan 0.000 0.516 207 G N 0.262 108.951 108.800 -0.186 0.000 2.162 207 G HA2 -0.315 3.648 3.960 0.005 0.000 0.260 207 G HA3 -0.315 3.648 3.960 0.005 0.000 0.260 207 G C -0.329 174.419 174.900 -0.252 0.000 0.976 207 G CA 0.495 45.488 45.100 -0.180 0.000 0.655 207 G HN 0.504 nan 8.290 nan 0.000 0.533 208 K N 0.223 120.404 120.400 -0.365 0.000 2.156 208 K HA 0.678 5.001 4.320 0.005 0.000 0.254 208 K C 0.397 176.758 176.600 -0.398 0.000 0.950 208 K CA -0.436 55.536 56.287 -0.525 0.000 0.849 208 K CB 1.402 33.384 32.500 -0.862 0.000 1.100 208 K HN 0.630 nan 8.250 nan 0.000 0.434 209 Q N 0.000 119.613 119.800 -0.312 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 209 Q CA 0.000 55.744 55.803 -0.098 0.000 1.022 209 Q CB 0.000 28.712 28.738 -0.043 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481