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 1b73_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIGIFDSGV GGLTVLKAIR NRYRKVDIVY LGDTARVPYG IRSKDTIIRY DATA SEQUENCE SLECAGFLKD KGVDIIVVAC NTASAYALER LKKEINVPVF GVIEPGVKEA DATA SEQUENCE LKKSRNKKIG VIGTPATVKS GAYQRKLEEG GADVFAKACP LFAPLAEEGL DATA SEQUENCE LEGEITRKVV EHYLKEFKGK IDTLILGCTH YPLLKKEIKK FLGDAEVVDS DATA SEQUENCE SEALSLSLHN FIKDDGSSSL ELFFTDLSPN LQFLIKLILG RDYPVKLAEG DATA SEQUENCE VF 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 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 K N 4.953 125.371 120.400 0.030 0.000 2.376 2 K HA 0.816 5.135 4.320 -0.002 0.000 0.257 2 K C -1.635 174.992 176.600 0.046 0.000 0.939 2 K CA -0.480 55.832 56.287 0.042 0.000 0.809 2 K CB 1.318 33.840 32.500 0.038 0.000 1.121 2 K HN 0.798 nan 8.250 nan 0.000 0.425 3 I N 2.892 123.498 120.570 0.061 0.000 2.359 3 I HA 0.362 4.531 4.170 -0.002 0.000 0.294 3 I C 0.397 176.569 176.117 0.091 0.000 0.987 3 I CA -0.835 60.507 61.300 0.069 0.000 1.225 3 I CB 1.987 40.026 38.000 0.064 0.000 1.366 3 I HN 0.739 nan 8.210 nan 0.000 0.466 4 G N 6.859 115.715 108.800 0.093 0.000 2.437 4 G HA2 0.688 4.647 3.960 -0.002 0.000 0.315 4 G HA3 0.688 4.647 3.960 -0.002 0.000 0.315 4 G C -0.864 174.110 174.900 0.123 0.000 1.210 4 G CA -0.274 44.889 45.100 0.104 0.000 0.943 4 G HN 0.364 nan 8.290 nan 0.000 0.471 5 I N 1.903 122.546 120.570 0.121 0.000 2.525 5 I HA 0.644 4.814 4.170 -0.002 0.000 0.301 5 I C -0.403 175.706 176.117 -0.014 0.000 0.992 5 I CA -0.945 60.412 61.300 0.094 0.000 1.162 5 I CB 1.840 39.947 38.000 0.179 0.000 1.332 5 I HN 0.507 nan 8.210 nan 0.000 0.458 6 F N 4.589 124.425 119.950 -0.189 0.000 2.591 6 F HA 0.808 5.334 4.527 -0.002 0.000 0.309 6 F C -1.503 174.146 175.800 -0.250 0.000 1.098 6 F CA -0.604 57.207 58.000 -0.315 0.000 0.937 6 F CB 1.671 40.567 39.000 -0.173 0.000 1.250 6 F HN 0.468 nan 8.300 nan 0.000 0.447 7 D N 1.040 121.263 120.400 -0.295 0.000 2.643 7 D HA 0.313 4.952 4.640 -0.002 0.000 0.283 7 D C 0.093 176.308 176.300 -0.141 0.000 1.242 7 D CA 0.114 53.926 54.000 -0.313 0.000 0.863 7 D CB 2.389 43.136 40.800 -0.088 0.000 1.382 7 D HN 0.549 nan 8.370 nan 0.000 0.444 8 S N -0.838 114.727 115.700 -0.224 0.000 2.425 8 S HA 0.327 4.796 4.470 -0.002 0.000 0.225 8 S C 1.138 175.798 174.600 0.100 0.000 1.024 8 S CA 0.813 58.914 58.200 -0.163 0.000 0.951 8 S CB 0.522 63.502 63.200 -0.366 0.000 0.796 8 S HN 0.522 nan 8.310 nan 0.000 0.498 9 G N 0.980 109.860 108.800 0.134 0.000 3.310 9 G HA2 0.455 4.414 3.960 -0.002 0.000 0.174 9 G HA3 0.455 4.414 3.960 -0.002 0.000 0.174 9 G C 0.379 175.486 174.900 0.345 0.000 1.097 9 G CA 0.118 45.360 45.100 0.236 0.000 0.795 9 G HN 0.691 nan 8.290 nan 0.000 0.670 10 V N -1.302 118.765 119.914 0.255 0.000 3.578 10 V HA 0.425 4.544 4.120 -0.002 0.000 0.290 10 V C 2.044 178.215 176.094 0.129 0.000 1.376 10 V CA 1.234 63.674 62.300 0.233 0.000 1.083 10 V CB 0.253 32.153 31.823 0.129 0.000 0.911 10 V HN 0.786 nan 8.190 nan 0.000 0.433 11 G N 1.384 110.255 108.800 0.118 0.000 2.498 11 G HA2 -0.033 3.927 3.960 -0.002 0.000 0.219 11 G HA3 -0.033 3.927 3.960 -0.002 0.000 0.219 11 G C 1.329 176.269 174.900 0.068 0.000 1.119 11 G CA 0.807 45.949 45.100 0.071 0.000 0.766 11 G HN 0.742 nan 8.290 nan 0.000 0.552 12 G N 0.308 109.188 108.800 0.132 0.000 2.712 12 G HA2 0.066 4.026 3.960 -0.002 0.000 0.212 12 G HA3 0.066 4.026 3.960 -0.002 0.000 0.212 12 G C 1.489 176.457 174.900 0.113 0.000 1.142 12 G CA -0.171 45.033 45.100 0.174 0.000 0.789 12 G HN 0.421 nan 8.290 nan 0.000 0.535 13 L N 0.957 122.144 121.223 -0.061 0.000 2.551 13 L HA -0.008 4.331 4.340 -0.002 0.000 0.228 13 L C 2.713 179.518 176.870 -0.108 0.000 1.153 13 L CA 0.625 55.322 54.840 -0.239 0.000 0.851 13 L CB -0.337 41.553 42.059 -0.282 0.000 0.959 13 L HN 0.169 nan 8.230 nan 0.000 0.451 14 T N -0.859 113.673 114.554 -0.037 0.000 2.706 14 T HA -0.111 4.238 4.350 -0.002 0.000 0.255 14 T C 2.041 176.738 174.700 -0.005 0.000 1.048 14 T CA 0.947 63.035 62.100 -0.019 0.000 1.153 14 T CB -0.243 68.625 68.868 0.001 0.000 0.865 14 T HN 0.009 nan 8.240 nan 0.000 0.414 15 V N 2.297 122.221 119.914 0.018 0.000 2.231 15 V HA -0.198 3.921 4.120 -0.002 0.000 0.248 15 V C 2.499 178.615 176.094 0.038 0.000 1.054 15 V CA 1.871 64.192 62.300 0.034 0.000 1.015 15 V CB -0.909 30.944 31.823 0.051 0.000 0.638 15 V HN 0.413 nan 8.190 nan 0.000 0.444 16 L N -0.357 120.891 121.223 0.040 0.000 2.103 16 L HA -0.304 4.035 4.340 -0.002 0.000 0.215 16 L C 2.588 179.450 176.870 -0.013 0.000 1.080 16 L CA 2.006 56.862 54.840 0.027 0.000 0.764 16 L CB -0.349 41.696 42.059 -0.023 0.000 0.890 16 L HN 0.329 nan 8.230 nan 0.000 0.435 17 K N -0.580 119.797 120.400 -0.037 0.000 2.167 17 K HA -0.044 4.275 4.320 -0.002 0.000 0.203 17 K C 2.101 178.688 176.600 -0.022 0.000 1.052 17 K CA 0.965 57.227 56.287 -0.042 0.000 0.956 17 K CB -0.144 32.328 32.500 -0.046 0.000 0.735 17 K HN 0.489 nan 8.250 nan 0.000 0.451 18 A N 1.990 124.805 122.820 -0.009 0.000 1.841 18 A HA -0.132 4.187 4.320 -0.002 0.000 0.214 18 A C 2.096 179.669 177.584 -0.018 0.000 1.195 18 A CA 1.077 53.105 52.037 -0.014 0.000 0.611 18 A CB -0.623 18.379 19.000 0.003 0.000 0.835 18 A HN 0.100 nan 8.150 nan 0.000 0.443 19 I N -0.916 119.687 120.570 0.055 0.000 2.043 19 I HA -0.357 3.812 4.170 -0.002 0.000 0.231 19 I C 2.632 178.801 176.117 0.087 0.000 1.024 19 I CA 2.168 63.572 61.300 0.173 0.000 1.309 19 I CB -0.471 37.653 38.000 0.206 0.000 1.030 19 I HN 0.361 nan 8.210 nan 0.000 0.389 20 R N 1.572 122.117 120.500 0.076 0.000 2.198 20 R HA -0.283 4.056 4.340 -0.002 0.000 0.258 20 R C 1.727 178.022 176.300 -0.008 0.000 1.173 20 R CA 2.472 58.596 56.100 0.040 0.000 0.991 20 R CB -0.873 29.433 30.300 0.010 0.000 0.879 20 R HN 0.507 nan 8.270 nan 0.000 0.460 21 N N -0.359 118.312 118.700 -0.048 0.000 2.333 21 N HA -0.067 4.672 4.740 -0.002 0.000 0.178 21 N C 1.702 177.134 175.510 -0.131 0.000 1.018 21 N CA 1.272 54.282 53.050 -0.066 0.000 0.882 21 N CB -0.081 38.371 38.487 -0.058 0.000 0.984 21 N HN 0.367 nan 8.380 nan 0.000 0.434 22 R N -1.190 119.158 120.500 -0.253 0.000 2.066 22 R HA 0.017 4.356 4.340 -0.002 0.000 0.224 22 R C -0.003 175.956 176.300 -0.569 0.000 1.122 22 R CA 0.914 56.724 56.100 -0.484 0.000 0.974 22 R CB -0.129 29.703 30.300 -0.780 0.000 0.871 22 R HN 0.172 nan 8.270 nan 0.000 0.435 23 Y N 1.785 122.104 120.300 0.032 0.000 2.888 23 Y HA 0.246 4.795 4.550 -0.002 0.000 0.341 23 Y C 0.943 176.859 175.900 0.027 0.000 1.241 23 Y CA -0.764 57.355 58.100 0.032 0.000 1.440 23 Y CB 0.279 38.756 38.460 0.028 0.000 1.517 23 Y HN 0.149 nan 8.280 nan 0.000 0.518 24 R N 0.495 121.024 120.500 0.048 0.000 2.261 24 R HA -0.129 4.211 4.340 -0.002 0.000 0.236 24 R C 0.620 176.959 176.300 0.065 0.000 1.141 24 R CA 1.538 57.664 56.100 0.044 0.000 1.001 24 R CB 0.159 30.472 30.300 0.020 0.000 0.866 24 R HN 0.119 nan 8.270 nan 0.000 0.468 25 K N 0.573 121.025 120.400 0.086 0.000 2.438 25 K HA 0.183 4.502 4.320 -0.002 0.000 0.206 25 K C -0.155 176.492 176.600 0.078 0.000 1.081 25 K CA -0.125 56.206 56.287 0.073 0.000 1.053 25 K CB 1.045 33.581 32.500 0.059 0.000 0.908 25 K HN 0.071 nan 8.250 nan 0.000 0.556 26 V N 2.301 122.276 119.914 0.102 0.000 2.924 26 V HA 0.044 4.163 4.120 -0.002 0.000 0.305 26 V C -0.538 175.604 176.094 0.080 0.000 1.073 26 V CA -0.081 62.272 62.300 0.088 0.000 1.098 26 V CB 0.813 32.699 31.823 0.104 0.000 1.000 26 V HN 0.148 nan 8.190 nan 0.000 0.484 27 D N 5.170 125.611 120.400 0.068 0.000 2.225 27 D HA 0.556 5.195 4.640 -0.002 0.000 0.249 27 D C -0.251 176.097 176.300 0.081 0.000 1.052 27 D CA 0.252 54.296 54.000 0.072 0.000 0.909 27 D CB 1.443 42.282 40.800 0.066 0.000 1.186 27 D HN 0.454 nan 8.370 nan 0.000 0.431 28 I N 0.212 120.838 120.570 0.092 0.000 2.828 28 I HA 0.486 4.655 4.170 -0.002 0.000 0.302 28 I C -0.831 175.376 176.117 0.150 0.000 1.101 28 I CA -1.134 60.233 61.300 0.111 0.000 1.031 28 I CB 2.462 40.520 38.000 0.097 0.000 1.231 28 I HN -0.091 nan 8.210 nan 0.000 0.427 29 V N 4.351 124.377 119.914 0.187 0.000 2.610 29 V HA 0.271 4.390 4.120 -0.002 0.000 0.298 29 V C -1.379 174.881 176.094 0.277 0.000 1.067 29 V CA -0.589 61.876 62.300 0.274 0.000 0.894 29 V CB 1.930 33.900 31.823 0.245 0.000 1.015 29 V HN 0.562 nan 8.190 nan 0.000 0.432 30 Y N 5.473 125.877 120.300 0.174 0.000 2.387 30 Y HA 0.835 5.384 4.550 -0.002 0.000 0.330 30 Y C -0.764 175.190 175.900 0.091 0.000 1.133 30 Y CA -1.025 57.120 58.100 0.075 0.000 1.152 30 Y CB 1.876 40.305 38.460 -0.051 0.000 1.215 30 Y HN 0.603 nan 8.280 nan 0.000 0.466 31 L N 5.191 126.034 121.223 -0.635 0.000 2.482 31 L HA 0.727 5.066 4.340 -0.002 0.000 0.269 31 L C -0.818 175.693 176.870 -0.597 0.000 0.967 31 L CA -0.152 54.430 54.840 -0.430 0.000 0.851 31 L CB 1.601 43.529 42.059 -0.218 0.000 1.242 31 L HN 0.749 nan 8.230 nan 0.000 0.404 32 G N 1.739 110.224 108.800 -0.525 0.000 2.348 32 G HA2 0.347 4.306 3.960 -0.002 0.000 0.312 32 G HA3 0.347 4.306 3.960 -0.002 0.000 0.312 32 G C -0.817 174.135 174.900 0.088 0.000 1.126 32 G CA -0.365 44.682 45.100 -0.088 0.000 0.865 32 G HN 0.608 nan 8.290 nan 0.000 0.474 33 D N 1.742 122.225 120.400 0.139 0.000 2.741 33 D HA 0.138 4.777 4.640 -0.002 0.000 0.233 33 D C 2.049 178.480 176.300 0.218 0.000 1.160 33 D CA -0.146 53.957 54.000 0.172 0.000 1.003 33 D CB 0.131 41.114 40.800 0.304 0.000 1.064 33 D HN 0.315 nan 8.370 nan 0.000 0.503 34 T N -1.616 113.074 114.554 0.227 0.000 2.881 34 T HA -0.126 4.223 4.350 -0.002 0.000 0.270 34 T C 1.899 176.667 174.700 0.114 0.000 1.068 34 T CA 0.812 63.024 62.100 0.187 0.000 1.131 34 T CB -0.055 68.921 68.868 0.178 0.000 0.871 34 T HN 0.201 nan 8.240 nan 0.000 0.479 35 A N 1.614 124.478 122.820 0.073 0.000 2.121 35 A HA 0.105 4.424 4.320 -0.002 0.000 0.218 35 A C 2.280 179.862 177.584 -0.003 0.000 1.154 35 A CA 0.612 52.661 52.037 0.020 0.000 0.679 35 A CB -0.288 18.701 19.000 -0.019 0.000 0.795 35 A HN 0.539 nan 8.150 nan 0.000 0.458 36 R N -1.991 118.520 120.500 0.018 0.000 2.531 36 R HA 0.180 4.519 4.340 -0.002 0.000 0.316 36 R C 1.266 177.654 176.300 0.146 0.000 0.955 36 R CA 0.374 56.457 56.100 -0.028 0.000 1.120 36 R CB -0.044 30.067 30.300 -0.314 0.000 1.361 36 R HN 0.204 nan 8.270 nan 0.000 0.534 37 V N 3.183 123.236 119.914 0.231 0.000 2.319 37 V HA -0.196 3.923 4.120 -0.002 0.000 0.264 37 V C -1.453 174.837 176.094 0.326 0.000 1.107 37 V CA 2.117 64.598 62.300 0.302 0.000 1.101 37 V CB -0.451 31.492 31.823 0.199 0.000 0.704 37 V HN 0.239 nan 8.190 nan 0.000 0.454 38 P HA 0.055 nan 4.420 nan 0.000 0.237 38 P C 0.134 177.591 177.300 0.262 0.000 1.788 38 P CA 0.205 63.437 63.100 0.219 0.000 1.061 38 P CB -0.183 31.604 31.700 0.143 0.000 1.967 39 Y N 1.765 122.160 120.300 0.158 0.000 2.109 39 Y HA -0.080 4.469 4.550 -0.002 0.000 0.285 39 Y C 2.739 178.720 175.900 0.134 0.000 1.131 39 Y CA 1.534 59.741 58.100 0.178 0.000 1.121 39 Y CB -0.786 37.786 38.460 0.188 0.000 0.987 39 Y HN 0.245 nan 8.280 nan 0.000 0.495 40 G N 0.315 109.304 108.800 0.316 0.000 2.842 40 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.203 40 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.203 40 G C 0.977 175.972 174.900 0.158 0.000 1.172 40 G CA 1.372 46.602 45.100 0.217 0.000 0.843 40 G HN 0.690 nan 8.290 nan 0.000 0.516 41 I N -5.051 115.596 120.570 0.129 0.000 4.624 41 I HA 0.456 4.626 4.170 -0.002 0.000 0.327 41 I C 0.765 176.900 176.117 0.030 0.000 1.295 41 I CA -0.759 60.589 61.300 0.080 0.000 1.267 41 I CB 0.305 38.351 38.000 0.075 0.000 1.249 41 I HN -0.250 nan 8.210 nan 0.000 0.440 42 R N 2.575 123.079 120.500 0.006 0.000 2.774 42 R HA 0.342 4.681 4.340 -0.002 0.000 0.269 42 R C 0.304 176.518 176.300 -0.143 0.000 1.068 42 R CA -0.048 55.997 56.100 -0.091 0.000 1.180 42 R CB 0.260 30.448 30.300 -0.187 0.000 1.077 42 R HN 0.229 nan 8.270 nan 0.000 0.513 43 S N 0.992 116.570 115.700 -0.205 0.000 2.596 43 S HA -0.011 4.458 4.470 -0.002 0.000 0.260 43 S C 1.476 175.831 174.600 -0.408 0.000 1.336 43 S CA -0.311 57.735 58.200 -0.256 0.000 0.993 43 S CB 0.817 63.888 63.200 -0.215 0.000 0.923 43 S HN 0.521 nan 8.310 nan 0.000 0.567 44 K N 1.090 121.157 120.400 -0.555 0.000 1.991 44 K HA -0.190 4.129 4.320 -0.002 0.000 0.212 44 K C 1.045 177.397 176.600 -0.413 0.000 1.049 44 K CA 1.867 57.649 56.287 -0.841 0.000 0.932 44 K CB -0.309 31.771 32.500 -0.700 0.000 0.717 44 K HN 0.548 nan 8.250 nan 0.000 0.441 45 D N -0.031 120.203 120.400 -0.276 0.000 2.265 45 D HA -0.112 4.527 4.640 -0.002 0.000 0.208 45 D C 1.575 177.732 176.300 -0.239 0.000 0.977 45 D CA 1.327 55.211 54.000 -0.193 0.000 0.871 45 D CB 0.066 40.782 40.800 -0.140 0.000 0.925 45 D HN 0.411 nan 8.370 nan 0.000 0.485 46 T N 0.636 114.979 114.554 -0.351 0.000 2.894 46 T HA 0.038 4.387 4.350 -0.002 0.000 0.258 46 T C 2.270 176.542 174.700 -0.714 0.000 1.043 46 T CA 0.141 61.878 62.100 -0.605 0.000 1.141 46 T CB 0.128 68.594 68.868 -0.671 0.000 0.873 46 T HN 0.110 nan 8.240 nan 0.000 0.449 47 I N 0.818 121.147 120.570 -0.402 0.000 2.286 47 I HA -0.078 4.091 4.170 -0.002 0.000 0.248 47 I C 2.034 178.190 176.117 0.065 0.000 1.115 47 I CA 1.231 62.476 61.300 -0.092 0.000 1.392 47 I CB -0.313 37.712 38.000 0.042 0.000 1.065 47 I HN 0.196 nan 8.210 nan 0.000 0.418 48 I N 0.051 120.611 120.570 -0.017 0.000 2.546 48 I HA -0.206 3.964 4.170 -0.002 0.000 0.255 48 I C 2.673 178.816 176.117 0.044 0.000 1.163 48 I CA 0.904 62.231 61.300 0.046 0.000 1.457 48 I CB -0.290 37.714 38.000 0.007 0.000 1.092 48 I HN 0.159 nan 8.210 nan 0.000 0.434 49 R N 0.208 120.697 120.500 -0.018 0.000 2.075 49 R HA -0.147 4.192 4.340 -0.002 0.000 0.226 49 R C 2.316 178.739 176.300 0.205 0.000 1.114 49 R CA 1.346 57.474 56.100 0.047 0.000 0.972 49 R CB -0.147 30.152 30.300 -0.001 0.000 0.869 49 R HN 0.166 nan 8.270 nan 0.000 0.437 50 Y N 0.542 120.853 120.300 0.019 0.000 2.293 50 Y HA -0.010 4.539 4.550 -0.002 0.000 0.291 50 Y C 2.503 178.477 175.900 0.123 0.000 1.137 50 Y CA 0.732 58.866 58.100 0.058 0.000 1.202 50 Y CB -0.549 37.907 38.460 -0.007 0.000 0.990 50 Y HN 0.092 nan 8.280 nan 0.000 0.537 51 S N -0.396 115.507 115.700 0.338 0.000 2.377 51 S HA -0.071 4.398 4.470 -0.002 0.000 0.223 51 S C 2.050 176.634 174.600 -0.027 0.000 1.030 51 S CA 0.473 58.814 58.200 0.234 0.000 0.970 51 S CB -0.353 63.072 63.200 0.376 0.000 0.830 51 S HN 0.149 nan 8.310 nan 0.000 0.473 52 L N 2.071 123.317 121.223 0.038 0.000 1.989 52 L HA -0.105 4.234 4.340 -0.002 0.000 0.211 52 L C 2.289 179.128 176.870 -0.052 0.000 1.071 52 L CA 1.749 56.585 54.840 -0.007 0.000 0.749 52 L CB -1.134 40.937 42.059 0.020 0.000 0.890 52 L HN 0.310 nan 8.230 nan 0.000 0.431 53 E N -1.637 118.551 120.200 -0.020 0.000 2.058 53 E HA -0.243 4.106 4.350 -0.002 0.000 0.194 53 E C 2.290 178.840 176.600 -0.084 0.000 0.997 53 E CA 1.758 58.142 56.400 -0.026 0.000 0.801 53 E CB -0.247 29.459 29.700 0.010 0.000 0.746 53 E HN 0.509 nan 8.360 nan 0.000 0.450 54 C N 0.344 119.507 119.300 -0.229 0.000 2.450 54 C HA 0.017 4.476 4.460 -0.002 0.000 0.279 54 C C 2.817 177.561 174.990 -0.411 0.000 1.335 54 C CA 0.595 59.380 59.018 -0.389 0.000 1.749 54 C CB -0.841 26.440 27.740 -0.766 0.000 1.963 54 C HN 0.511 nan 8.230 nan 0.000 0.501 55 A N 0.945 123.479 122.820 -0.477 0.000 1.898 55 A HA 0.120 4.439 4.320 -0.002 0.000 0.216 55 A C 2.404 179.915 177.584 -0.123 0.000 1.181 55 A CA 1.915 53.789 52.037 -0.273 0.000 0.620 55 A CB -1.185 17.706 19.000 -0.181 0.000 0.819 55 A HN 0.519 nan 8.150 nan 0.000 0.442 56 G N -1.198 107.547 108.800 -0.093 0.000 2.422 56 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.218 56 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.218 56 G C 1.459 176.327 174.900 -0.053 0.000 1.146 56 G CA 1.082 46.147 45.100 -0.058 0.000 0.769 56 G HN 0.499 nan 8.290 nan 0.000 0.547 57 F N 1.211 121.072 119.950 -0.149 0.000 2.069 57 F HA -0.079 4.447 4.527 -0.001 0.000 0.298 57 F C 2.429 178.127 175.800 -0.170 0.000 1.113 57 F CA 1.516 59.428 58.000 -0.147 0.000 1.214 57 F CB -0.157 38.735 39.000 -0.179 0.000 0.978 57 F HN 0.061 nan 8.300 nan 0.000 0.474 58 L N 0.203 121.370 121.223 -0.094 0.000 2.093 58 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 58 L C 2.554 179.310 176.870 -0.191 0.000 1.085 58 L CA 1.521 56.261 54.840 -0.167 0.000 0.755 58 L CB -0.786 41.267 42.059 -0.010 0.000 0.904 58 L HN 0.136 nan 8.230 nan 0.000 0.435 59 K N 0.358 120.673 120.400 -0.142 0.000 2.009 59 K HA -0.206 4.113 4.320 -0.002 0.000 0.210 59 K C 1.392 177.901 176.600 -0.153 0.000 1.049 59 K CA 1.793 58.011 56.287 -0.115 0.000 0.929 59 K CB -0.053 32.393 32.500 -0.090 0.000 0.714 59 K HN 0.268 nan 8.250 nan 0.000 0.440 60 D N 0.467 120.746 120.400 -0.202 0.000 2.392 60 D HA -0.103 4.536 4.640 -0.002 0.000 0.228 60 D C 1.145 177.270 176.300 -0.292 0.000 1.003 60 D CA 0.776 54.640 54.000 -0.226 0.000 0.917 60 D CB 0.210 40.874 40.800 -0.227 0.000 0.890 60 D HN 0.045 nan 8.370 nan 0.000 0.532 61 K N -0.084 120.115 120.400 -0.335 0.000 2.374 61 K HA 0.187 4.506 4.320 -0.002 0.000 0.196 61 K C 0.800 177.303 176.600 -0.162 0.000 1.023 61 K CA 0.139 56.228 56.287 -0.329 0.000 1.103 61 K CB 0.190 32.404 32.500 -0.476 0.000 0.848 61 K HN 0.050 nan 8.250 nan 0.000 0.528 62 G N 0.760 109.482 108.800 -0.130 0.000 2.182 62 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.248 62 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.248 62 G C 0.110 174.984 174.900 -0.044 0.000 1.042 62 G CA 0.303 45.359 45.100 -0.074 0.000 0.775 62 G HN 0.382 nan 8.290 nan 0.000 0.501 63 V N -3.348 116.540 119.914 -0.043 0.000 3.036 63 V HA 0.749 4.868 4.120 -0.002 0.000 0.308 63 V C 1.007 177.100 176.094 -0.001 0.000 1.070 63 V CA 0.304 62.599 62.300 -0.008 0.000 1.056 63 V CB 1.525 33.352 31.823 0.008 0.000 1.084 63 V HN 0.012 nan 8.190 nan 0.000 0.471 64 D N 0.983 121.394 120.400 0.018 0.000 2.324 64 D HA 0.255 4.894 4.640 -0.002 0.000 0.212 64 D C 0.628 176.954 176.300 0.042 0.000 0.984 64 D CA 1.477 55.492 54.000 0.025 0.000 0.885 64 D CB 0.615 41.433 40.800 0.030 0.000 0.996 64 D HN 0.796 nan 8.370 nan 0.000 0.505 65 I N -2.700 117.908 120.570 0.063 0.000 3.095 65 I HA 0.504 4.673 4.170 -0.002 0.000 0.310 65 I C -1.560 174.613 176.117 0.093 0.000 1.196 65 I CA -1.052 60.306 61.300 0.097 0.000 0.985 65 I CB 2.938 41.074 38.000 0.227 0.000 1.250 65 I HN -0.358 nan 8.210 nan 0.000 0.446 66 I N 4.215 124.841 120.570 0.093 0.000 2.468 66 I HA 0.347 4.516 4.170 -0.002 0.000 0.284 66 I C -0.857 175.355 176.117 0.158 0.000 1.038 66 I CA -0.821 60.548 61.300 0.115 0.000 1.083 66 I CB 2.062 40.113 38.000 0.084 0.000 1.223 66 I HN 0.333 nan 8.210 nan 0.000 0.443 67 V N 7.176 127.191 119.914 0.169 0.000 2.383 67 V HA 0.229 4.348 4.120 -0.002 0.000 0.275 67 V C 0.034 176.157 176.094 0.049 0.000 1.036 67 V CA -0.641 61.745 62.300 0.145 0.000 0.889 67 V CB 1.633 33.522 31.823 0.111 0.000 0.985 67 V HN 0.480 nan 8.190 nan 0.000 0.459 68 V N 5.239 125.134 119.914 -0.032 0.000 2.294 68 V HA 0.673 4.792 4.120 -0.002 0.000 0.272 68 V C 1.023 176.952 176.094 -0.273 0.000 1.027 68 V CA 0.201 62.305 62.300 -0.327 0.000 0.823 68 V CB 0.989 32.603 31.823 -0.348 0.000 1.030 68 V HN 0.953 nan 8.190 nan 0.000 0.457 69 A N 5.002 127.662 122.820 -0.265 0.000 2.239 69 A HA 0.145 4.464 4.320 -0.002 0.000 0.209 69 A C 1.102 178.592 177.584 -0.156 0.000 1.171 69 A CA 0.711 52.659 52.037 -0.147 0.000 0.768 69 A CB -0.743 18.224 19.000 -0.055 0.000 0.790 69 A HN 1.047 nan 8.150 nan 0.000 0.478 70 C N -0.185 118.960 119.300 -0.257 0.000 2.330 70 C HA 0.440 4.899 4.460 -0.002 0.000 0.344 70 C C 1.493 176.420 174.990 -0.106 0.000 1.273 70 C CA -0.712 58.190 59.018 -0.194 0.000 1.879 70 C CB -0.535 27.011 27.740 -0.323 0.000 2.376 70 C HN 0.666 nan 8.230 nan 0.000 0.534 71 N N 1.751 120.435 118.700 -0.028 0.000 2.188 71 N HA -0.092 4.647 4.740 -0.002 0.000 0.184 71 N C 1.723 177.250 175.510 0.029 0.000 1.018 71 N CA 1.867 54.934 53.050 0.027 0.000 0.858 71 N CB 0.078 38.630 38.487 0.108 0.000 0.989 71 N HN 0.806 nan 8.380 nan 0.000 0.426 72 T N -0.456 114.136 114.554 0.063 0.000 2.821 72 T HA -0.027 4.322 4.350 -0.002 0.000 0.267 72 T C 1.797 176.627 174.700 0.216 0.000 1.046 72 T CA 1.246 63.441 62.100 0.159 0.000 1.139 72 T CB -0.201 68.799 68.868 0.219 0.000 0.871 72 T HN 0.335 nan 8.240 nan 0.000 0.454 73 A N 0.597 123.495 122.820 0.130 0.000 1.943 73 A HA 0.106 4.426 4.320 -0.002 0.000 0.213 73 A C 2.524 180.164 177.584 0.092 0.000 1.181 73 A CA 1.115 53.254 52.037 0.170 0.000 0.653 73 A CB -0.479 18.600 19.000 0.131 0.000 0.833 73 A HN 0.393 nan 8.150 nan 0.000 0.451 74 S N 0.144 115.841 115.700 -0.006 0.000 2.419 74 S HA -0.004 4.465 4.470 -0.002 0.000 0.233 74 S C 2.027 176.583 174.600 -0.073 0.000 1.016 74 S CA 1.064 59.237 58.200 -0.045 0.000 0.974 74 S CB -0.220 62.929 63.200 -0.084 0.000 0.786 74 S HN 0.744 nan 8.310 nan 0.000 0.492 75 A N -0.913 121.848 122.820 -0.099 0.000 2.123 75 A HA 0.231 4.550 4.320 -0.002 0.000 0.214 75 A C 1.400 178.796 177.584 -0.313 0.000 1.152 75 A CA 0.556 52.448 52.037 -0.243 0.000 0.728 75 A CB -0.200 18.603 19.000 -0.329 0.000 0.814 75 A HN 0.603 nan 8.150 nan 0.000 0.464 76 Y N -2.888 117.421 120.300 0.014 0.000 2.572 76 Y HA 0.362 4.911 4.550 -0.002 0.000 0.274 76 Y C 2.195 178.108 175.900 0.022 0.000 1.135 76 Y CA 0.360 58.471 58.100 0.018 0.000 1.230 76 Y CB 0.624 39.102 38.460 0.030 0.000 1.293 76 Y HN 0.209 nan 8.280 nan 0.000 0.501 77 A N -0.593 122.347 122.820 0.201 0.000 2.348 77 A HA 0.172 4.491 4.320 -0.002 0.000 0.224 77 A C 1.375 179.011 177.584 0.086 0.000 1.227 77 A CA 0.153 52.276 52.037 0.143 0.000 0.885 77 A CB -0.281 18.828 19.000 0.182 0.000 0.933 77 A HN 0.280 nan 8.150 nan 0.000 0.506 78 L N 0.212 121.463 121.223 0.047 0.000 2.131 78 L HA -0.131 4.208 4.340 -0.002 0.000 0.210 78 L C 2.271 179.132 176.870 -0.015 0.000 1.092 78 L CA 1.664 56.505 54.840 0.001 0.000 0.759 78 L CB -0.505 41.531 42.059 -0.038 0.000 0.903 78 L HN 0.370 nan 8.230 nan 0.000 0.435 79 E N -0.592 119.606 120.200 -0.003 0.000 2.028 79 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 79 E C 2.318 178.913 176.600 -0.008 0.000 0.988 79 E CA 0.727 57.120 56.400 -0.012 0.000 0.799 79 E CB -0.230 29.468 29.700 -0.002 0.000 0.755 79 E HN 0.365 nan 8.360 nan 0.000 0.447 80 R N 0.763 121.268 120.500 0.010 0.000 2.091 80 R HA -0.055 4.284 4.340 -0.002 0.000 0.238 80 R C 2.624 178.926 176.300 0.004 0.000 1.136 80 R CA 0.702 56.808 56.100 0.010 0.000 0.959 80 R CB -1.067 29.250 30.300 0.027 0.000 0.856 80 R HN 0.257 nan 8.270 nan 0.000 0.437 81 L N 0.940 122.170 121.223 0.011 0.000 1.976 81 L HA -0.190 4.149 4.340 -0.002 0.000 0.209 81 L C 2.497 179.350 176.870 -0.028 0.000 1.071 81 L CA 1.616 56.458 54.840 0.003 0.000 0.746 81 L CB -0.645 41.434 42.059 0.032 0.000 0.890 81 L HN 0.194 nan 8.230 nan 0.000 0.432 82 K N 0.506 120.878 120.400 -0.047 0.000 2.044 82 K HA -0.269 4.050 4.320 -0.002 0.000 0.210 82 K C 2.126 178.695 176.600 -0.051 0.000 1.049 82 K CA 1.703 57.947 56.287 -0.071 0.000 0.927 82 K CB -0.285 32.162 32.500 -0.088 0.000 0.713 82 K HN 0.208 nan 8.250 nan 0.000 0.443 83 K N 1.232 121.611 120.400 -0.036 0.000 2.362 83 K HA -0.155 4.164 4.320 -0.002 0.000 0.200 83 K C 1.114 177.700 176.600 -0.025 0.000 1.046 83 K CA 1.351 57.622 56.287 -0.027 0.000 0.952 83 K CB 0.225 32.713 32.500 -0.019 0.000 0.753 83 K HN 0.217 nan 8.250 nan 0.000 0.466 84 E N -0.312 119.873 120.200 -0.025 0.000 2.465 84 E HA 0.105 4.455 4.350 -0.002 0.000 0.209 84 E C -0.424 176.157 176.600 -0.031 0.000 0.951 84 E CA -0.168 56.217 56.400 -0.024 0.000 0.997 84 E CB 0.829 30.518 29.700 -0.018 0.000 1.025 84 E HN 0.117 nan 8.360 nan 0.000 0.500 85 I N 1.795 122.343 120.570 -0.037 0.000 2.362 85 I HA 0.173 4.342 4.170 -0.002 0.000 0.289 85 I C 0.077 176.167 176.117 -0.045 0.000 0.994 85 I CA -0.751 60.523 61.300 -0.042 0.000 1.158 85 I CB 0.986 38.959 38.000 -0.045 0.000 1.315 85 I HN -0.123 nan 8.210 nan 0.000 0.451 86 N N 5.987 124.663 118.700 -0.040 0.000 3.115 86 N HA 0.214 4.953 4.740 -0.002 0.000 0.305 86 N C -0.557 174.931 175.510 -0.037 0.000 1.305 86 N CA 0.050 53.078 53.050 -0.037 0.000 1.154 86 N CB -0.118 38.352 38.487 -0.030 0.000 1.454 86 N HN 0.549 nan 8.380 nan 0.000 0.551 87 V N -2.553 117.330 119.914 -0.051 0.000 3.232 87 V HA 0.725 4.844 4.120 -0.002 0.000 0.303 87 V C -2.825 173.207 176.094 -0.103 0.000 1.311 87 V CA -2.284 59.986 62.300 -0.051 0.000 1.061 87 V CB 1.526 33.329 31.823 -0.034 0.000 1.085 87 V HN -0.110 nan 8.190 nan 0.000 0.447 88 P HA 0.456 nan 4.420 nan 0.000 0.271 88 P C -0.955 176.063 177.300 -0.470 0.000 1.220 88 P CA 0.007 62.917 63.100 -0.316 0.000 0.768 88 P CB 1.020 32.613 31.700 -0.178 0.000 0.848 89 V N 5.013 124.516 119.914 -0.684 0.000 2.487 89 V HA 0.466 4.585 4.120 -0.002 0.000 0.298 89 V C -0.600 175.008 176.094 -0.811 0.000 1.028 89 V CA -0.318 61.667 62.300 -0.525 0.000 0.860 89 V CB 0.873 32.551 31.823 -0.242 0.000 0.991 89 V HN 0.361 nan 8.190 nan 0.000 0.427 90 F N 2.717 122.604 119.950 -0.106 0.000 2.507 90 F HA 0.755 5.281 4.527 -0.002 0.000 0.328 90 F C 0.791 176.534 175.800 -0.095 0.000 1.136 90 F CA -0.504 57.418 58.000 -0.129 0.000 0.930 90 F CB 1.950 40.851 39.000 -0.165 0.000 1.166 90 F HN 0.586 nan 8.300 nan 0.000 0.436 91 G N 0.739 109.578 108.800 0.065 0.000 2.531 91 G HA2 0.416 4.375 3.960 -0.002 0.000 0.313 91 G HA3 0.416 4.375 3.960 -0.002 0.000 0.313 91 G C -0.161 174.734 174.900 -0.008 0.000 1.238 91 G CA -0.524 44.573 45.100 -0.005 0.000 0.994 91 G HN 0.509 nan 8.290 nan 0.000 0.493 92 V N 0.171 120.060 119.914 -0.041 0.000 3.621 92 V HA 0.214 4.333 4.120 -0.002 0.000 0.285 92 V C 1.890 177.954 176.094 -0.050 0.000 1.346 92 V CA 0.175 62.461 62.300 -0.023 0.000 1.104 92 V CB -0.811 31.008 31.823 -0.006 0.000 0.913 92 V HN 0.605 nan 8.190 nan 0.000 0.432 93 I N -0.316 120.157 120.570 -0.161 0.000 2.296 93 I HA -0.064 4.106 4.170 -0.002 0.000 0.242 93 I C 2.354 178.304 176.117 -0.279 0.000 1.087 93 I CA 1.061 62.120 61.300 -0.401 0.000 1.393 93 I CB -0.197 37.401 38.000 -0.670 0.000 1.093 93 I HN 0.270 nan 8.210 nan 0.000 0.421 94 E N 1.237 121.330 120.200 -0.178 0.000 2.118 94 E HA -0.179 4.170 4.350 -0.002 0.000 0.195 94 E C -0.845 175.735 176.600 -0.034 0.000 0.992 94 E CA 1.645 57.987 56.400 -0.097 0.000 0.804 94 E CB -0.816 28.849 29.700 -0.058 0.000 0.741 94 E HN 0.331 nan 8.360 nan 0.000 0.458 95 P HA 0.036 nan 4.420 nan 0.000 0.224 95 P C 1.153 178.471 177.300 0.030 0.000 1.157 95 P CA 1.427 64.535 63.100 0.013 0.000 0.799 95 P CB -0.001 31.707 31.700 0.014 0.000 0.809 96 G N -0.001 108.825 108.800 0.044 0.000 2.404 96 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.215 96 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.215 96 G C 1.585 176.552 174.900 0.112 0.000 1.174 96 G CA 0.603 45.767 45.100 0.107 0.000 0.780 96 G HN 0.102 nan 8.290 nan 0.000 0.537 97 V N 0.804 120.772 119.914 0.089 0.000 2.287 97 V HA -0.180 3.939 4.120 -0.002 0.000 0.248 97 V C 2.739 178.861 176.094 0.046 0.000 1.053 97 V CA 2.356 64.703 62.300 0.078 0.000 1.027 97 V CB -0.508 31.330 31.823 0.025 0.000 0.646 97 V HN 0.281 nan 8.190 nan 0.000 0.447 98 K N -0.065 120.352 120.400 0.029 0.000 2.020 98 K HA -0.262 4.057 4.320 -0.002 0.000 0.212 98 K C 2.218 178.834 176.600 0.027 0.000 1.050 98 K CA 2.024 58.326 56.287 0.025 0.000 0.929 98 K CB -0.286 32.229 32.500 0.025 0.000 0.714 98 K HN 0.422 nan 8.250 nan 0.000 0.443 99 E N 0.217 120.436 120.200 0.031 0.000 2.031 99 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 99 E C 1.698 178.313 176.600 0.025 0.000 0.994 99 E CA 1.704 58.120 56.400 0.027 0.000 0.800 99 E CB -0.427 29.290 29.700 0.029 0.000 0.752 99 E HN 0.311 nan 8.360 nan 0.000 0.447 100 A N 0.827 123.670 122.820 0.037 0.000 1.859 100 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 100 A C 2.435 180.030 177.584 0.020 0.000 1.198 100 A CA 1.831 53.886 52.037 0.030 0.000 0.629 100 A CB -1.108 17.920 19.000 0.047 0.000 0.830 100 A HN 0.363 nan 8.150 nan 0.000 0.446 101 L N -0.616 120.622 121.223 0.024 0.000 2.129 101 L HA -0.275 4.064 4.340 -0.002 0.000 0.212 101 L C 2.664 179.540 176.870 0.010 0.000 1.087 101 L CA 2.151 57.001 54.840 0.016 0.000 0.757 101 L CB -0.445 41.625 42.059 0.017 0.000 0.896 101 L HN 0.605 nan 8.230 nan 0.000 0.434 102 K N 0.106 120.513 120.400 0.011 0.000 1.991 102 K HA -0.147 4.172 4.320 -0.002 0.000 0.207 102 K C 2.240 178.841 176.600 0.003 0.000 1.045 102 K CA 0.863 57.154 56.287 0.007 0.000 0.937 102 K CB 0.077 32.582 32.500 0.008 0.000 0.720 102 K HN -0.009 nan 8.250 nan 0.000 0.438 103 K N 1.289 121.691 120.400 0.003 0.000 2.074 103 K HA -0.084 4.235 4.320 -0.002 0.000 0.209 103 K C 1.356 177.952 176.600 -0.007 0.000 1.048 103 K CA 0.678 56.964 56.287 -0.002 0.000 0.926 103 K CB -0.664 31.834 32.500 -0.002 0.000 0.713 103 K HN 0.172 nan 8.250 nan 0.000 0.444 104 S N 0.062 115.758 115.700 -0.006 0.000 2.563 104 S HA -0.032 4.437 4.470 -0.002 0.000 0.269 104 S C 1.184 175.778 174.600 -0.010 0.000 1.364 104 S CA 0.131 58.325 58.200 -0.011 0.000 1.010 104 S CB 0.698 63.893 63.200 -0.008 0.000 0.877 104 S HN 0.164 nan 8.310 nan 0.000 0.549 105 R N 1.300 121.793 120.500 -0.013 0.000 2.302 105 R HA 0.136 4.475 4.340 -0.002 0.000 0.187 105 R C 1.314 177.609 176.300 -0.009 0.000 0.904 105 R CA 0.601 56.694 56.100 -0.011 0.000 1.105 105 R CB -0.915 29.376 30.300 -0.015 0.000 1.239 105 R HN 0.854 nan 8.270 nan 0.000 0.620 106 N N 1.477 120.170 118.700 -0.011 0.000 2.280 106 N HA -0.011 4.728 4.740 -0.002 0.000 0.192 106 N C -0.178 175.334 175.510 0.004 0.000 1.109 106 N CA 0.005 53.051 53.050 -0.006 0.000 0.855 106 N CB 0.413 38.894 38.487 -0.010 0.000 0.974 106 N HN -0.118 nan 8.380 nan 0.000 0.482 107 K N 0.390 120.791 120.400 0.002 0.000 3.020 107 K HA -0.163 4.157 4.320 -0.002 0.000 0.266 107 K C -0.930 175.688 176.600 0.030 0.000 1.067 107 K CA 0.779 57.072 56.287 0.010 0.000 0.780 107 K CB -1.334 31.172 32.500 0.009 0.000 1.220 107 K HN 0.409 nan 8.250 nan 0.000 0.483 108 K N 0.939 121.361 120.400 0.037 0.000 2.419 108 K HA 0.291 4.610 4.320 -0.002 0.000 0.244 108 K C -0.376 176.241 176.600 0.029 0.000 1.045 108 K CA -0.570 55.786 56.287 0.115 0.000 1.004 108 K CB 0.935 33.511 32.500 0.127 0.000 1.376 108 K HN 0.139 nan 8.250 nan 0.000 0.460 109 I N 0.030 120.633 120.570 0.055 0.000 2.797 109 I HA 0.638 4.807 4.170 -0.002 0.000 0.307 109 I C -0.665 175.417 176.117 -0.059 0.000 1.033 109 I CA -0.379 60.899 61.300 -0.037 0.000 1.071 109 I CB 2.078 40.062 38.000 -0.027 0.000 1.255 109 I HN 0.551 nan 8.210 nan 0.000 0.445 110 G N 4.502 113.187 108.800 -0.192 0.000 2.569 110 G HA2 0.656 4.615 3.960 -0.002 0.000 0.300 110 G HA3 0.656 4.615 3.960 -0.002 0.000 0.300 110 G C -1.793 173.001 174.900 -0.177 0.000 1.269 110 G CA -0.451 44.455 45.100 -0.322 0.000 0.959 110 G HN 0.485 nan 8.290 nan 0.000 0.478 111 V N 1.025 120.854 119.914 -0.141 0.000 2.577 111 V HA 0.467 4.586 4.120 -0.002 0.000 0.303 111 V C -0.513 175.592 176.094 0.017 0.000 1.042 111 V CA -0.537 61.668 62.300 -0.159 0.000 0.872 111 V CB 1.655 33.252 31.823 -0.376 0.000 0.998 111 V HN 0.643 nan 8.190 nan 0.000 0.423 112 I N 3.792 124.360 120.570 -0.003 0.000 2.382 112 I HA 0.813 4.982 4.170 -0.002 0.000 0.286 112 I C 0.584 176.658 176.117 -0.072 0.000 1.002 112 I CA -0.067 61.249 61.300 0.027 0.000 1.135 112 I CB 1.801 39.831 38.000 0.050 0.000 1.288 112 I HN 0.806 nan 8.210 nan 0.000 0.448 113 G N 2.987 111.747 108.800 -0.067 0.000 2.682 113 G HA2 0.525 4.484 3.960 -0.002 0.000 0.290 113 G HA3 0.525 4.484 3.960 -0.002 0.000 0.290 113 G C -0.597 174.284 174.900 -0.031 0.000 1.425 113 G CA -0.568 44.492 45.100 -0.066 0.000 0.807 113 G HN 0.502 nan 8.290 nan 0.000 0.482 114 T N -0.804 113.744 114.554 -0.009 0.000 2.903 114 T HA 0.263 4.612 4.350 -0.002 0.000 0.314 114 T C -1.443 173.282 174.700 0.042 0.000 1.078 114 T CA -0.550 61.562 62.100 0.020 0.000 1.114 114 T CB 1.442 70.342 68.868 0.053 0.000 0.987 114 T HN 0.115 nan 8.240 nan 0.000 0.548 115 P HA -0.107 nan 4.420 nan 0.000 0.217 115 P C 1.511 178.861 177.300 0.084 0.000 1.148 115 P CA 1.605 64.733 63.100 0.047 0.000 0.834 115 P CB -0.230 31.498 31.700 0.046 0.000 0.783 116 A N -0.991 121.904 122.820 0.124 0.000 2.016 116 A HA -0.100 4.219 4.320 -0.002 0.000 0.217 116 A C 2.211 179.934 177.584 0.231 0.000 1.162 116 A CA 1.994 54.159 52.037 0.213 0.000 0.662 116 A CB -1.627 17.520 19.000 0.246 0.000 0.812 116 A HN 0.332 nan 8.150 nan 0.000 0.450 117 T N -3.957 110.669 114.554 0.121 0.000 3.035 117 T HA 0.038 4.388 4.350 -0.002 0.000 0.259 117 T C 1.540 176.256 174.700 0.026 0.000 1.078 117 T CA 1.184 63.300 62.100 0.027 0.000 1.132 117 T CB -0.154 68.762 68.868 0.080 0.000 0.900 117 T HN -0.007 nan 8.240 nan 0.000 0.480 118 V N 0.987 120.929 119.914 0.047 0.000 3.041 118 V HA 0.150 4.269 4.120 -0.002 0.000 0.260 118 V C 2.571 178.683 176.094 0.031 0.000 1.105 118 V CA 1.449 63.770 62.300 0.035 0.000 1.125 118 V CB -0.203 31.631 31.823 0.018 0.000 0.730 118 V HN 0.415 nan 8.190 nan 0.000 0.479 119 K N 0.783 121.212 120.400 0.048 0.000 2.166 119 K HA -0.057 4.262 4.320 -0.002 0.000 0.201 119 K C 2.388 179.015 176.600 0.044 0.000 1.052 119 K CA 1.297 57.623 56.287 0.065 0.000 0.969 119 K CB -0.313 32.257 32.500 0.118 0.000 0.761 119 K HN 0.505 nan 8.250 nan 0.000 0.459 120 S N -0.464 115.215 115.700 -0.034 0.000 2.380 120 S HA -0.127 4.342 4.470 -0.002 0.000 0.229 120 S C 1.768 176.303 174.600 -0.110 0.000 1.043 120 S CA 1.611 59.681 58.200 -0.218 0.000 1.038 120 S CB -1.060 61.731 63.200 -0.682 0.000 0.872 120 S HN 0.603 nan 8.310 nan 0.000 0.456 121 G N 0.464 109.227 108.800 -0.061 0.000 2.176 121 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.253 121 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.253 121 G C 0.997 175.877 174.900 -0.033 0.000 0.979 121 G CA 0.686 45.771 45.100 -0.025 0.000 0.641 121 G HN 1.408 nan 8.290 nan 0.000 0.530 122 A N -0.733 122.038 122.820 -0.081 0.000 1.972 122 A HA 0.171 4.490 4.320 -0.002 0.000 0.219 122 A C 1.913 179.443 177.584 -0.090 0.000 1.169 122 A CA 2.218 54.184 52.037 -0.117 0.000 0.635 122 A CB -0.391 18.486 19.000 -0.206 0.000 0.810 122 A HN 0.714 nan 8.150 nan 0.000 0.446 123 Y N -0.264 119.994 120.300 -0.071 0.000 2.176 123 Y HA -0.150 4.399 4.550 -0.001 0.000 0.291 123 Y C 2.789 178.662 175.900 -0.045 0.000 1.122 123 Y CA 1.878 59.948 58.100 -0.050 0.000 1.128 123 Y CB -0.509 37.927 38.460 -0.041 0.000 1.005 123 Y HN 0.353 nan 8.280 nan 0.000 0.509 124 Q N 0.173 120.052 119.800 0.132 0.000 2.014 124 Q HA -0.225 4.114 4.340 -0.002 0.000 0.207 124 Q C 2.182 178.193 176.000 0.019 0.000 0.993 124 Q CA 2.164 57.994 55.803 0.045 0.000 0.850 124 Q CB -0.403 28.341 28.738 0.010 0.000 0.916 124 Q HN 0.351 nan 8.270 nan 0.000 0.417 125 R N 0.796 121.297 120.500 0.003 0.000 2.148 125 R HA -0.175 4.164 4.340 -0.002 0.000 0.230 125 R C 2.228 178.521 176.300 -0.012 0.000 1.120 125 R CA 1.830 57.922 56.100 -0.014 0.000 0.902 125 R CB -0.533 29.750 30.300 -0.027 0.000 0.839 125 R HN 0.162 nan 8.270 nan 0.000 0.431 126 K N 0.577 120.963 120.400 -0.023 0.000 2.304 126 K HA -0.190 4.129 4.320 -0.002 0.000 0.204 126 K C 2.061 178.662 176.600 0.000 0.000 1.044 126 K CA 1.234 57.506 56.287 -0.026 0.000 0.932 126 K CB -0.204 32.257 32.500 -0.065 0.000 0.735 126 K HN 0.235 nan 8.250 nan 0.000 0.468 127 L N -0.076 121.160 121.223 0.022 0.000 2.168 127 L HA -0.092 4.247 4.340 -0.002 0.000 0.203 127 L C 2.151 179.025 176.870 0.007 0.000 1.078 127 L CA 0.862 55.719 54.840 0.028 0.000 0.780 127 L CB -0.118 41.970 42.059 0.049 0.000 0.939 127 L HN 0.161 nan 8.230 nan 0.000 0.451 128 E N 0.567 120.764 120.200 -0.004 0.000 2.031 128 E HA -0.266 4.083 4.350 -0.002 0.000 0.193 128 E C 1.692 178.285 176.600 -0.012 0.000 0.994 128 E CA 1.582 57.973 56.400 -0.015 0.000 0.800 128 E CB -0.027 29.659 29.700 -0.024 0.000 0.752 128 E HN 0.535 nan 8.360 nan 0.000 0.447 129 E N -0.152 120.041 120.200 -0.011 0.000 2.515 129 E HA -0.072 4.277 4.350 -0.002 0.000 0.201 129 E C 1.281 177.878 176.600 -0.005 0.000 1.071 129 E CA 0.786 57.181 56.400 -0.009 0.000 0.880 129 E CB 0.124 29.817 29.700 -0.011 0.000 0.828 129 E HN 0.203 nan 8.360 nan 0.000 0.540 130 G N 0.624 109.422 108.800 -0.002 0.000 3.192 130 G HA2 0.337 4.296 3.960 -0.002 0.000 0.239 130 G HA3 0.337 4.296 3.960 -0.002 0.000 0.239 130 G C 0.690 175.591 174.900 0.001 0.000 1.084 130 G CA -0.233 44.868 45.100 0.001 0.000 0.784 130 G HN 0.496 nan 8.290 nan 0.000 0.540 131 G N -0.499 108.299 108.800 -0.002 0.000 2.623 131 G HA2 0.401 4.360 3.960 -0.002 0.000 0.281 131 G HA3 0.401 4.360 3.960 -0.002 0.000 0.281 131 G C -0.086 174.813 174.900 -0.002 0.000 1.087 131 G CA -0.072 45.025 45.100 -0.004 0.000 1.244 131 G HN 1.581 nan 8.290 nan 0.000 0.544 132 A N 1.265 124.082 122.820 -0.005 0.000 2.532 132 A HA 0.650 4.969 4.320 -0.002 0.000 0.296 132 A C -0.531 177.046 177.584 -0.011 0.000 1.058 132 A CA -0.615 51.422 52.037 0.000 0.000 0.729 132 A CB 1.211 20.216 19.000 0.009 0.000 1.285 132 A HN 0.306 nan 8.150 nan 0.000 0.396 133 D N 2.549 122.948 120.400 -0.001 0.000 2.374 133 D HA 0.286 4.925 4.640 -0.002 0.000 0.240 133 D C 0.171 176.445 176.300 -0.044 0.000 1.229 133 D CA 0.386 54.356 54.000 -0.051 0.000 0.895 133 D CB 1.168 41.941 40.800 -0.046 0.000 1.046 133 D HN 0.259 nan 8.370 nan 0.000 0.498 134 V N 3.111 122.957 119.914 -0.113 0.000 2.555 134 V HA 0.111 4.231 4.120 -0.002 0.000 0.286 134 V C 0.107 176.034 176.094 -0.278 0.000 1.044 134 V CA -0.115 62.124 62.300 -0.100 0.000 1.026 134 V CB 0.143 31.917 31.823 -0.082 0.000 0.981 134 V HN 0.280 nan 8.190 nan 0.000 0.480 135 F N 3.304 123.063 119.950 -0.318 0.000 2.430 135 F HA 0.700 5.226 4.527 -0.002 0.000 0.362 135 F C 0.500 176.006 175.800 -0.491 0.000 1.103 135 F CA -0.328 57.393 58.000 -0.465 0.000 1.045 135 F CB 1.255 39.688 39.000 -0.944 0.000 1.276 135 F HN 0.596 nan 8.300 nan 0.000 0.444 136 A N 3.034 125.842 122.820 -0.020 0.000 2.281 136 A HA 0.949 5.269 4.320 -0.002 0.000 0.329 136 A C -0.700 177.077 177.584 0.321 0.000 1.122 136 A CA -0.595 51.504 52.037 0.103 0.000 0.850 136 A CB 1.615 20.631 19.000 0.026 0.000 1.207 136 A HN 0.487 nan 8.150 nan 0.000 0.495 137 K N -0.913 119.647 120.400 0.268 0.000 2.589 137 K HA 0.605 4.924 4.320 -0.002 0.000 0.265 137 K C -0.962 175.619 176.600 -0.032 0.000 0.935 137 K CA 0.351 56.688 56.287 0.083 0.000 0.850 137 K CB 1.436 33.917 32.500 -0.032 0.000 1.372 137 K HN 1.246 nan 8.250 nan 0.000 0.420 138 A N 1.962 124.704 122.820 -0.129 0.000 2.302 138 A HA 0.454 4.773 4.320 -0.002 0.000 0.285 138 A C -0.175 177.332 177.584 -0.127 0.000 1.105 138 A CA -0.468 51.505 52.037 -0.107 0.000 0.816 138 A CB 0.459 19.408 19.000 -0.086 0.000 1.067 138 A HN 0.791 nan 8.150 nan 0.000 0.489 139 C N 3.110 122.381 119.300 -0.048 0.000 2.653 139 C HA 0.377 4.836 4.460 -0.002 0.000 0.421 139 C C -1.774 173.223 174.990 0.012 0.000 1.334 139 C CA -0.389 58.633 59.018 0.005 0.000 1.885 139 C CB -0.210 27.533 27.740 0.004 0.000 2.645 139 C HN 0.630 nan 8.230 nan 0.000 0.601 140 P HA 0.190 nan 4.420 nan 0.000 0.293 140 P C -1.081 175.969 177.300 -0.416 0.000 1.313 140 P CA -0.081 62.849 63.100 -0.283 0.000 0.787 140 P CB 0.688 32.052 31.700 -0.560 0.000 0.910 141 L N 4.547 125.592 121.223 -0.297 0.000 2.356 141 L HA 0.223 4.562 4.340 -0.002 0.000 0.282 141 L C 0.772 177.617 176.870 -0.042 0.000 1.132 141 L CA -0.002 54.775 54.840 -0.104 0.000 0.923 141 L CB -1.218 40.849 42.059 0.012 0.000 1.278 141 L HN 0.252 nan 8.230 nan 0.000 0.436 142 F N 1.591 121.563 119.950 0.038 0.000 2.383 142 F HA 0.169 4.695 4.527 -0.001 0.000 0.287 142 F C 2.448 178.252 175.800 0.006 0.000 1.069 142 F CA 0.540 58.557 58.000 0.027 0.000 1.402 142 F CB -0.724 38.299 39.000 0.040 0.000 1.116 142 F HN 0.497 nan 8.300 nan 0.000 0.549 143 A N 0.865 123.784 122.820 0.165 0.000 1.958 143 A HA -0.194 4.125 4.320 -0.002 0.000 0.221 143 A C -0.074 177.546 177.584 0.060 0.000 1.178 143 A CA 1.983 54.065 52.037 0.076 0.000 0.642 143 A CB -2.070 16.939 19.000 0.014 0.000 0.816 143 A HN 0.253 nan 8.150 nan 0.000 0.453 144 P HA -0.149 nan 4.420 nan 0.000 0.211 144 P C 1.564 178.897 177.300 0.055 0.000 1.179 144 P CA 0.963 64.096 63.100 0.055 0.000 0.910 144 P CB -0.177 31.561 31.700 0.063 0.000 0.785 145 L N -1.841 119.428 121.223 0.078 0.000 1.961 145 L HA -0.061 4.279 4.340 -0.002 0.000 0.210 145 L C 1.250 178.136 176.870 0.025 0.000 1.072 145 L CA 1.218 56.092 54.840 0.057 0.000 0.749 145 L CB -1.015 41.093 42.059 0.081 0.000 0.889 145 L HN -0.034 nan 8.230 nan 0.000 0.432 146 A N -0.738 122.093 122.820 0.020 0.000 2.401 146 A HA 0.460 4.779 4.320 -0.002 0.000 0.310 146 A C -0.697 176.883 177.584 -0.008 0.000 1.075 146 A CA -0.602 51.422 52.037 -0.021 0.000 0.746 146 A CB 0.904 19.854 19.000 -0.083 0.000 1.277 146 A HN 0.181 nan 8.150 nan 0.000 0.425 147 E N 1.153 121.339 120.200 -0.023 0.000 2.360 147 E HA 0.076 4.425 4.350 -0.002 0.000 0.269 147 E C 0.213 176.793 176.600 -0.033 0.000 1.022 147 E CA -0.396 55.989 56.400 -0.025 0.000 0.887 147 E CB 0.784 30.462 29.700 -0.036 0.000 0.990 147 E HN 0.603 nan 8.360 nan 0.000 0.426 148 E N 2.431 122.611 120.200 -0.033 0.000 2.171 148 E HA -0.193 4.156 4.350 -0.002 0.000 0.197 148 E C 1.900 178.441 176.600 -0.098 0.000 0.997 148 E CA 1.147 57.522 56.400 -0.042 0.000 0.810 148 E CB -0.408 29.168 29.700 -0.207 0.000 0.738 148 E HN 0.802 nan 8.360 nan 0.000 0.467 149 G N 1.377 110.107 108.800 -0.117 0.000 2.501 149 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.220 149 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.220 149 G C 1.600 176.471 174.900 -0.047 0.000 1.114 149 G CA 0.699 45.743 45.100 -0.093 0.000 0.757 149 G HN 0.271 nan 8.290 nan 0.000 0.559 150 L N 0.027 121.224 121.223 -0.044 0.000 2.072 150 L HA 0.183 4.522 4.340 -0.002 0.000 0.205 150 L C 1.719 178.567 176.870 -0.036 0.000 1.079 150 L CA 1.034 55.843 54.840 -0.051 0.000 0.752 150 L CB -0.162 41.850 42.059 -0.078 0.000 0.906 150 L HN 0.017 nan 8.230 nan 0.000 0.436 151 L N 0.737 121.964 121.223 0.008 0.000 2.713 151 L HA 0.173 4.512 4.340 -0.002 0.000 0.245 151 L C 0.631 177.604 176.870 0.171 0.000 1.169 151 L CA 0.517 55.396 54.840 0.066 0.000 0.962 151 L CB -2.171 39.975 42.059 0.145 0.000 1.161 151 L HN 0.430 nan 8.230 nan 0.000 0.427 152 E N -0.130 120.133 120.200 0.105 0.000 2.231 152 E HA 0.478 4.827 4.350 -0.002 0.000 0.277 152 E C 0.642 177.270 176.600 0.046 0.000 0.999 152 E CA 0.191 56.659 56.400 0.112 0.000 0.827 152 E CB 1.253 30.985 29.700 0.053 0.000 1.101 152 E HN 0.304 nan 8.360 nan 0.000 0.393 153 G N 3.149 111.976 108.800 0.045 0.000 2.806 153 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.236 153 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.236 153 G C 0.619 175.511 174.900 -0.013 0.000 1.387 153 G CA -0.050 45.056 45.100 0.011 0.000 0.884 153 G HN 0.733 nan 8.290 nan 0.000 0.560 154 E N -1.219 118.967 120.200 -0.024 0.000 2.826 154 E HA -0.363 3.986 4.350 -0.002 0.000 0.239 154 E C 2.220 178.784 176.600 -0.060 0.000 0.999 154 E CA 2.407 58.783 56.400 -0.040 0.000 1.650 154 E CB -0.653 29.025 29.700 -0.036 0.000 1.543 154 E HN 1.040 nan 8.360 nan 0.000 0.437 155 I N 0.179 120.711 120.570 -0.064 0.000 2.493 155 I HA -0.215 3.954 4.170 -0.002 0.000 0.254 155 I C 2.406 178.458 176.117 -0.108 0.000 1.160 155 I CA 2.049 63.293 61.300 -0.092 0.000 1.445 155 I CB -0.095 37.846 38.000 -0.098 0.000 1.086 155 I HN 0.159 nan 8.210 nan 0.000 0.433 156 T N 0.468 114.973 114.554 -0.082 0.000 2.812 156 T HA -0.076 4.273 4.350 -0.002 0.000 0.264 156 T C 1.816 176.433 174.700 -0.138 0.000 1.042 156 T CA 0.819 62.852 62.100 -0.111 0.000 1.140 156 T CB -0.090 68.734 68.868 -0.074 0.000 0.870 156 T HN 0.274 nan 8.240 nan 0.000 0.445 157 R N 1.143 121.577 120.500 -0.111 0.000 2.339 157 R HA 0.175 4.514 4.340 -0.002 0.000 0.199 157 R C 1.692 177.887 176.300 -0.175 0.000 1.018 157 R CA 0.506 56.528 56.100 -0.130 0.000 1.036 157 R CB -0.223 30.026 30.300 -0.085 0.000 0.899 157 R HN 0.517 nan 8.270 nan 0.000 0.473 158 K N -0.878 119.425 120.400 -0.162 0.000 2.391 158 K HA 0.154 4.473 4.320 -0.002 0.000 0.197 158 K C 1.662 178.158 176.600 -0.173 0.000 1.087 158 K CA -0.020 56.170 56.287 -0.161 0.000 1.012 158 K CB 0.671 33.096 32.500 -0.125 0.000 0.925 158 K HN -0.152 nan 8.250 nan 0.000 0.547 159 V N 1.130 120.923 119.914 -0.200 0.000 2.255 159 V HA -0.215 3.904 4.120 -0.002 0.000 0.243 159 V C 2.178 178.105 176.094 -0.279 0.000 1.038 159 V CA 1.390 63.534 62.300 -0.261 0.000 1.008 159 V CB -0.227 31.453 31.823 -0.238 0.000 0.645 159 V HN -0.016 nan 8.190 nan 0.000 0.449 160 V N 0.348 120.111 119.914 -0.251 0.000 2.227 160 V HA -0.412 3.707 4.120 -0.002 0.000 0.249 160 V C 2.382 178.289 176.094 -0.312 0.000 1.046 160 V CA 2.672 64.836 62.300 -0.226 0.000 1.015 160 V CB -1.036 30.652 31.823 -0.224 0.000 0.648 160 V HN 0.631 nan 8.190 nan 0.000 0.460 161 E N -0.925 118.880 120.200 -0.659 0.000 2.208 161 E HA -0.310 4.039 4.350 -0.002 0.000 0.202 161 E C 2.180 178.638 176.600 -0.238 0.000 1.014 161 E CA 1.641 57.492 56.400 -0.915 0.000 0.819 161 E CB -0.331 28.881 29.700 -0.814 0.000 0.735 161 E HN 0.744 nan 8.360 nan 0.000 0.469 162 H N -0.895 118.077 119.070 -0.163 0.000 2.448 162 H HA -0.071 4.484 4.556 -0.001 0.000 0.292 162 H C 1.414 176.843 175.328 0.168 0.000 1.035 162 H CA 0.952 57.005 56.048 0.009 0.000 1.349 162 H CB 0.271 30.041 29.762 0.013 0.000 1.425 162 H HN 0.166 nan 8.280 nan 0.000 0.539 163 Y N 0.885 121.142 120.300 -0.071 0.000 2.201 163 Y HA 0.050 4.599 4.550 -0.002 0.000 0.292 163 Y C 2.103 177.824 175.900 -0.300 0.000 1.119 163 Y CA 0.552 58.561 58.100 -0.152 0.000 1.127 163 Y CB -0.194 38.198 38.460 -0.113 0.000 1.019 163 Y HN 0.072 nan 8.280 nan 0.000 0.514 164 L N 0.982 122.177 121.223 -0.047 0.000 2.939 164 L HA 0.082 4.421 4.340 -0.002 0.000 0.239 164 L C 1.721 178.719 176.870 0.213 0.000 1.325 164 L CA 0.199 54.932 54.840 -0.177 0.000 1.170 164 L CB -0.284 41.843 42.059 0.114 0.000 1.538 164 L HN 0.150 nan 8.230 nan 0.000 0.452 165 K N 1.484 121.933 120.400 0.081 0.000 1.974 165 K HA -0.175 4.144 4.320 -0.002 0.000 0.211 165 K C 1.848 178.570 176.600 0.203 0.000 1.039 165 K CA 1.769 58.152 56.287 0.160 0.000 0.947 165 K CB 0.096 32.598 32.500 0.004 0.000 0.735 165 K HN 0.513 nan 8.250 nan 0.000 0.441 166 E N 0.142 120.477 120.200 0.225 0.000 2.086 166 E HA -0.239 4.110 4.350 -0.002 0.000 0.200 166 E C 1.891 178.715 176.600 0.374 0.000 1.012 166 E CA 1.616 58.225 56.400 0.349 0.000 0.812 166 E CB -0.678 29.292 29.700 0.449 0.000 0.743 166 E HN 0.241 nan 8.360 nan 0.000 0.453 167 F N 1.851 121.797 119.950 -0.007 0.000 2.192 167 F HA -0.137 4.390 4.527 -0.001 0.000 0.301 167 F C 2.139 177.746 175.800 -0.320 0.000 1.079 167 F CA 1.055 58.875 58.000 -0.300 0.000 1.303 167 F CB -1.185 37.710 39.000 -0.174 0.000 1.024 167 F HN 0.004 nan 8.300 nan 0.000 0.494 168 K N 0.464 120.865 120.400 0.002 0.000 2.261 168 K HA -0.296 4.023 4.320 -0.002 0.000 0.198 168 K C 1.533 177.968 176.600 -0.276 0.000 0.749 168 K CA 2.497 58.677 56.287 -0.179 0.000 1.080 168 K CB -1.430 31.071 32.500 0.002 0.000 1.044 168 K HN 0.392 nan 8.250 nan 0.000 0.617 169 G N -1.789 106.904 108.800 -0.178 0.000 4.530 169 G HA2 0.174 4.133 3.960 -0.002 0.000 0.284 169 G HA3 0.174 4.133 3.960 -0.002 0.000 0.284 169 G C 0.510 175.312 174.900 -0.162 0.000 1.008 169 G CA 0.120 45.119 45.100 -0.169 0.000 0.770 169 G HN 0.257 nan 8.290 nan 0.000 0.424 170 K N 0.040 120.294 120.400 -0.242 0.000 2.323 170 K HA 0.315 4.634 4.320 -0.002 0.000 0.197 170 K C 1.092 177.456 176.600 -0.393 0.000 1.043 170 K CA 0.134 56.252 56.287 -0.283 0.000 0.997 170 K CB 0.281 32.585 32.500 -0.328 0.000 0.807 170 K HN 0.611 nan 8.250 nan 0.000 0.497 171 I N -1.771 118.511 120.570 -0.480 0.000 2.793 171 I HA 0.238 4.407 4.170 -0.002 0.000 0.313 171 I C 0.056 176.046 176.117 -0.213 0.000 0.998 171 I CA -0.488 60.577 61.300 -0.392 0.000 1.140 171 I CB 1.505 39.200 38.000 -0.509 0.000 1.327 171 I HN -0.016 nan 8.210 nan 0.000 0.491 172 D N 1.151 121.462 120.400 -0.148 0.000 2.516 172 D HA 0.118 4.757 4.640 -0.002 0.000 0.241 172 D C -0.244 176.012 176.300 -0.073 0.000 1.246 172 D CA 0.091 54.032 54.000 -0.097 0.000 0.808 172 D CB 1.104 41.861 40.800 -0.071 0.000 1.147 172 D HN 0.591 nan 8.370 nan 0.000 0.527 173 T N 0.960 115.466 114.554 -0.080 0.000 2.933 173 T HA 0.553 4.902 4.350 -0.002 0.000 0.305 173 T C -1.654 173.009 174.700 -0.062 0.000 1.092 173 T CA -0.573 61.495 62.100 -0.054 0.000 1.008 173 T CB 2.523 71.370 68.868 -0.034 0.000 1.102 173 T HN 0.177 nan 8.240 nan 0.000 0.469 174 L N 3.041 124.241 121.223 -0.038 0.000 2.464 174 L HA 0.718 5.057 4.340 -0.002 0.000 0.266 174 L C -1.785 175.068 176.870 -0.027 0.000 0.965 174 L CA -0.568 54.251 54.840 -0.034 0.000 0.833 174 L CB 1.439 43.500 42.059 0.002 0.000 1.296 174 L HN 0.688 nan 8.230 nan 0.000 0.405 175 I N 5.685 126.219 120.570 -0.060 0.000 2.297 175 I HA 0.222 4.391 4.170 -0.002 0.000 0.291 175 I C -0.510 175.549 176.117 -0.097 0.000 1.033 175 I CA -0.612 60.642 61.300 -0.075 0.000 1.253 175 I CB 1.350 39.267 38.000 -0.139 0.000 1.396 175 I HN 0.414 nan 8.210 nan 0.000 0.476 176 L N 7.562 128.759 121.223 -0.042 0.000 2.415 176 L HA 0.243 4.583 4.340 -0.002 0.000 0.269 176 L C 1.359 178.197 176.870 -0.054 0.000 1.244 176 L CA 0.417 55.237 54.840 -0.032 0.000 1.113 176 L CB -0.335 41.721 42.059 -0.005 0.000 1.352 176 L HN 0.739 nan 8.230 nan 0.000 0.433 177 G N 2.785 111.517 108.800 -0.114 0.000 2.628 177 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.217 177 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.217 177 G C 0.205 175.072 174.900 -0.055 0.000 1.240 177 G CA 0.837 45.866 45.100 -0.119 0.000 0.792 177 G HN 0.601 nan 8.290 nan 0.000 0.593 178 C N -0.985 118.267 119.300 -0.079 0.000 2.705 178 C HA 0.566 5.025 4.460 -0.002 0.000 0.369 178 C C 0.129 175.026 174.990 -0.156 0.000 1.069 178 C CA -0.974 57.974 59.018 -0.117 0.000 1.260 178 C CB 0.760 28.413 27.740 -0.146 0.000 1.764 178 C HN 0.477 nan 8.230 nan 0.000 0.469 179 T N 2.614 117.103 114.554 -0.109 0.000 2.723 179 T HA 0.396 4.745 4.350 -0.002 0.000 0.297 179 T C -0.519 174.190 174.700 0.014 0.000 0.925 179 T CA 0.454 62.528 62.100 -0.043 0.000 1.030 179 T CB -0.102 68.776 68.868 0.017 0.000 0.905 179 T HN 0.797 nan 8.240 nan 0.000 0.502 180 H N 2.823 121.926 119.070 0.055 0.000 2.622 180 H HA 0.302 4.857 4.556 -0.001 0.000 0.363 180 H C -1.018 174.364 175.328 0.090 0.000 1.151 180 H CA -1.087 55.013 56.048 0.086 0.000 1.184 180 H CB 1.310 31.112 29.762 0.066 0.000 1.643 180 H HN 0.661 nan 8.280 nan 0.000 0.531 181 Y N 4.678 125.095 120.300 0.195 0.000 2.610 181 Y HA -0.002 4.547 4.550 -0.002 0.000 0.332 181 Y C -1.458 174.547 175.900 0.176 0.000 1.201 181 Y CA -1.340 56.841 58.100 0.135 0.000 1.465 181 Y CB 0.915 39.431 38.460 0.093 0.000 1.283 181 Y HN 0.511 nan 8.280 nan 0.000 0.563 182 P HA 0.004 nan 4.420 nan 0.000 0.253 182 P C -0.068 176.937 177.300 -0.491 0.000 1.260 182 P CA 0.660 63.071 63.100 -1.148 0.000 0.800 182 P CB 0.151 31.398 31.700 -0.756 0.000 1.162 183 L N 0.747 121.854 121.223 -0.194 0.000 2.821 183 L HA 0.168 4.507 4.340 -0.002 0.000 0.239 183 L C 1.035 177.891 176.870 -0.024 0.000 1.391 183 L CA -0.353 54.445 54.840 -0.070 0.000 1.231 183 L CB -0.697 41.368 42.059 0.010 0.000 1.598 183 L HN -0.062 nan 8.230 nan 0.000 0.428 184 L N 0.098 121.294 121.223 -0.045 0.000 2.474 184 L HA 0.032 4.371 4.340 -0.002 0.000 0.259 184 L C 1.811 178.697 176.870 0.028 0.000 1.232 184 L CA 0.055 54.914 54.840 0.031 0.000 0.821 184 L CB 0.408 42.508 42.059 0.067 0.000 1.108 184 L HN 0.289 nan 8.230 nan 0.000 0.495 185 K N 0.512 120.935 120.400 0.039 0.000 2.032 185 K HA -0.142 4.178 4.320 -0.002 0.000 0.209 185 K C 1.594 178.214 176.600 0.033 0.000 1.048 185 K CA 1.403 57.710 56.287 0.033 0.000 0.927 185 K CB 0.169 32.688 32.500 0.031 0.000 0.712 185 K HN 0.387 nan 8.250 nan 0.000 0.441 186 K N 0.614 121.035 120.400 0.036 0.000 2.486 186 K HA -0.029 4.290 4.320 -0.002 0.000 0.194 186 K C 1.505 178.126 176.600 0.035 0.000 1.033 186 K CA 0.635 56.943 56.287 0.036 0.000 1.004 186 K CB 0.345 32.868 32.500 0.038 0.000 0.798 186 K HN 0.282 nan 8.250 nan 0.000 0.495 187 E N 0.655 120.870 120.200 0.024 0.000 2.190 187 E HA 0.006 4.355 4.350 -0.002 0.000 0.191 187 E C 2.085 178.714 176.600 0.049 0.000 0.978 187 E CA 0.459 56.866 56.400 0.012 0.000 0.839 187 E CB 0.044 29.713 29.700 -0.052 0.000 0.787 187 E HN 0.400 nan 8.360 nan 0.000 0.473 188 I N -1.352 119.252 120.570 0.056 0.000 2.339 188 I HA 0.008 4.177 4.170 -0.002 0.000 0.245 188 I C 2.108 178.278 176.117 0.088 0.000 1.096 188 I CA 0.853 62.213 61.300 0.100 0.000 1.408 188 I CB -0.371 37.674 38.000 0.075 0.000 1.092 188 I HN -0.173 nan 8.210 nan 0.000 0.423 189 K N 0.861 121.291 120.400 0.050 0.000 2.616 189 K HA -0.092 4.227 4.320 -0.002 0.000 0.192 189 K C 1.282 177.900 176.600 0.030 0.000 1.031 189 K CA 0.647 56.950 56.287 0.027 0.000 1.004 189 K CB 0.181 32.693 32.500 0.019 0.000 0.810 189 K HN 0.241 nan 8.250 nan 0.000 0.497 190 K N -0.817 119.621 120.400 0.063 0.000 2.286 190 K HA 0.048 4.367 4.320 -0.002 0.000 0.203 190 K C 1.340 178.014 176.600 0.124 0.000 1.078 190 K CA 0.221 56.551 56.287 0.072 0.000 0.957 190 K CB -0.505 32.036 32.500 0.069 0.000 1.018 190 K HN -0.032 nan 8.250 nan 0.000 0.484 191 F N 1.882 121.825 119.950 -0.012 0.000 2.046 191 F HA -0.089 4.438 4.527 -0.000 0.000 0.297 191 F C 1.418 177.213 175.800 -0.009 0.000 1.123 191 F CA 1.572 59.564 58.000 -0.013 0.000 1.199 191 F CB -0.600 38.387 39.000 -0.021 0.000 0.972 191 F HN -0.102 nan 8.300 nan 0.000 0.474 192 L N 0.071 121.133 121.223 -0.268 0.000 2.362 192 L HA 0.114 4.453 4.340 -0.002 0.000 0.219 192 L C 1.268 178.014 176.870 -0.206 0.000 1.134 192 L CA 0.611 55.217 54.840 -0.390 0.000 0.807 192 L CB -1.602 40.334 42.059 -0.205 0.000 0.927 192 L HN 0.493 nan 8.230 nan 0.000 0.447 193 G N 0.795 109.536 108.800 -0.099 0.000 2.758 193 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.686 193 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.686 193 G C -0.368 174.503 174.900 -0.049 0.000 1.389 193 G CA -0.268 44.796 45.100 -0.060 0.000 0.845 193 G HN 0.381 nan 8.290 nan 0.000 0.572 194 D N 0.409 120.790 120.400 -0.032 0.000 2.503 194 D HA 0.457 5.096 4.640 -0.002 0.000 0.280 194 D C 0.727 177.006 176.300 -0.035 0.000 1.405 194 D CA 1.577 55.562 54.000 -0.025 0.000 1.049 194 D CB -0.257 40.531 40.800 -0.019 0.000 1.127 194 D HN 1.163 nan 8.370 nan 0.000 0.551 195 A N 3.666 126.466 122.820 -0.034 0.000 2.313 195 A HA 0.580 4.899 4.320 -0.002 0.000 0.323 195 A C -0.242 177.326 177.584 -0.026 0.000 1.133 195 A CA -0.828 51.185 52.037 -0.040 0.000 0.847 195 A CB 1.146 20.117 19.000 -0.049 0.000 1.308 195 A HN 0.466 nan 8.150 nan 0.000 0.475 196 E N 0.511 120.694 120.200 -0.027 0.000 2.001 196 E HA 0.438 4.787 4.350 -0.002 0.000 0.279 196 E C -1.031 175.561 176.600 -0.014 0.000 1.045 196 E CA 0.033 56.422 56.400 -0.018 0.000 0.833 196 E CB 0.646 30.336 29.700 -0.018 0.000 1.077 196 E HN 0.301 nan 8.360 nan 0.000 0.397 197 V N 5.381 125.291 119.914 -0.006 0.000 2.461 197 V HA 0.137 4.256 4.120 -0.002 0.000 0.275 197 V C 0.117 176.213 176.094 0.002 0.000 1.047 197 V CA -0.671 61.628 62.300 -0.001 0.000 0.955 197 V CB 1.463 33.289 31.823 0.005 0.000 0.988 197 V HN 0.438 nan 8.190 nan 0.000 0.471 198 V N 4.243 124.160 119.914 0.005 0.000 2.637 198 V HA 0.095 4.214 4.120 -0.002 0.000 0.296 198 V C 0.382 176.487 176.094 0.017 0.000 1.046 198 V CA -0.201 62.108 62.300 0.014 0.000 1.066 198 V CB 1.291 33.131 31.823 0.027 0.000 0.968 198 V HN 0.914 nan 8.190 nan 0.000 0.483 199 D N 3.045 123.455 120.400 0.017 0.000 2.479 199 D HA 0.208 4.847 4.640 -0.002 0.000 0.218 199 D C 1.132 177.447 176.300 0.025 0.000 1.131 199 D CA 0.041 54.051 54.000 0.017 0.000 0.916 199 D CB 1.054 41.860 40.800 0.010 0.000 1.022 199 D HN 0.480 nan 8.370 nan 0.000 0.515 200 S N 1.340 117.060 115.700 0.034 0.000 2.442 200 S HA -0.155 4.314 4.470 -0.002 0.000 0.236 200 S C 1.816 176.437 174.600 0.034 0.000 1.007 200 S CA 0.841 59.069 58.200 0.047 0.000 0.965 200 S CB 0.064 63.302 63.200 0.064 0.000 0.773 200 S HN 0.513 nan 8.310 nan 0.000 0.504 201 S N 1.156 116.871 115.700 0.026 0.000 2.388 201 S HA -0.037 4.432 4.470 -0.002 0.000 0.223 201 S C 1.911 176.523 174.600 0.020 0.000 1.034 201 S CA 0.997 59.210 58.200 0.022 0.000 0.963 201 S CB -0.232 62.978 63.200 0.017 0.000 0.827 201 S HN 0.428 nan 8.310 nan 0.000 0.481 202 E N 1.611 121.820 120.200 0.015 0.000 2.152 202 E HA 0.122 4.471 4.350 -0.002 0.000 0.192 202 E C 1.869 178.479 176.600 0.016 0.000 0.983 202 E CA 1.368 57.774 56.400 0.009 0.000 0.818 202 E CB -0.653 29.047 29.700 0.000 0.000 0.758 202 E HN 0.494 nan 8.360 nan 0.000 0.467 203 A N 0.776 123.608 122.820 0.020 0.000 1.877 203 A HA -0.115 4.204 4.320 -0.002 0.000 0.216 203 A C 2.162 179.760 177.584 0.024 0.000 1.186 203 A CA 1.558 53.609 52.037 0.023 0.000 0.620 203 A CB -0.942 18.076 19.000 0.029 0.000 0.822 203 A HN 0.392 nan 8.150 nan 0.000 0.443 204 L N 0.223 121.460 121.223 0.023 0.000 1.955 204 L HA -0.150 4.189 4.340 -0.002 0.000 0.213 204 L C 2.591 179.469 176.870 0.014 0.000 1.072 204 L CA 2.860 57.707 54.840 0.012 0.000 0.755 204 L CB -1.290 40.778 42.059 0.015 0.000 0.888 204 L HN 0.402 nan 8.230 nan 0.000 0.432 205 S N -0.706 115.023 115.700 0.048 0.000 2.378 205 S HA -0.297 4.172 4.470 -0.002 0.000 0.229 205 S C 2.188 176.895 174.600 0.178 0.000 1.052 205 S CA 2.218 60.488 58.200 0.116 0.000 1.084 205 S CB -0.749 62.505 63.200 0.090 0.000 0.950 205 S HN 0.496 nan 8.310 nan 0.000 0.440 206 L N 1.369 122.658 121.223 0.110 0.000 2.013 206 L HA -0.141 4.199 4.340 -0.002 0.000 0.212 206 L C 2.781 179.733 176.870 0.136 0.000 1.073 206 L CA 2.024 56.935 54.840 0.118 0.000 0.753 206 L CB -0.800 41.285 42.059 0.044 0.000 0.890 206 L HN 0.661 nan 8.230 nan 0.000 0.432 207 S N -0.347 115.390 115.700 0.062 0.000 2.493 207 S HA -0.156 4.313 4.470 -0.002 0.000 0.243 207 S C 1.569 176.143 174.600 -0.044 0.000 0.991 207 S CA 0.950 59.165 58.200 0.025 0.000 0.957 207 S CB -0.436 62.751 63.200 -0.023 0.000 0.756 207 S HN 0.522 nan 8.310 nan 0.000 0.521 208 L N -0.047 121.120 121.223 -0.094 0.000 2.607 208 L HA 0.303 4.642 4.340 -0.002 0.000 0.228 208 L C 2.166 179.006 176.870 -0.051 0.000 1.123 208 L CA 0.398 55.069 54.840 -0.281 0.000 0.890 208 L CB -0.663 41.127 42.059 -0.448 0.000 1.103 208 L HN 0.343 nan 8.230 nan 0.000 0.468 209 H N 1.582 120.670 119.070 0.030 0.000 2.357 209 H HA -0.195 4.361 4.556 -0.002 0.000 0.296 209 H C 1.950 177.262 175.328 -0.028 0.000 1.108 209 H CA 2.170 58.256 56.048 0.063 0.000 1.273 209 H CB 0.237 30.096 29.762 0.162 0.000 1.367 209 H HN 0.243 nan 8.280 nan 0.000 0.498 210 N N -0.533 118.087 118.700 -0.133 0.000 2.457 210 N HA -0.070 4.669 4.740 -0.002 0.000 0.180 210 N C 0.884 176.049 175.510 -0.574 0.000 1.050 210 N CA 0.783 53.579 53.050 -0.424 0.000 0.906 210 N CB -0.013 38.165 38.487 -0.514 0.000 0.968 210 N HN 0.431 nan 8.380 nan 0.000 0.445 211 F N 0.462 120.321 119.950 -0.152 0.000 2.656 211 F HA 0.327 4.853 4.527 -0.001 0.000 0.291 211 F C 1.059 176.776 175.800 -0.137 0.000 1.122 211 F CA -0.154 57.799 58.000 -0.077 0.000 1.427 211 F CB 0.345 39.373 39.000 0.047 0.000 1.125 211 F HN -0.173 nan 8.300 nan 0.000 0.583 212 I N 1.950 122.454 120.570 -0.109 0.000 2.371 212 I HA 0.085 4.254 4.170 -0.002 0.000 0.290 212 I C 0.269 176.268 176.117 -0.197 0.000 1.028 212 I CA -0.383 60.783 61.300 -0.224 0.000 1.345 212 I CB 1.001 38.657 38.000 -0.573 0.000 1.407 212 I HN -0.079 nan 8.210 nan 0.000 0.501 213 K N 6.638 126.974 120.400 -0.107 0.000 2.268 213 K HA 0.078 4.397 4.320 -0.002 0.000 0.276 213 K C -0.290 176.295 176.600 -0.025 0.000 1.080 213 K CA -0.577 55.670 56.287 -0.067 0.000 0.910 213 K CB 0.558 33.036 32.500 -0.037 0.000 1.163 213 K HN 0.455 nan 8.250 nan 0.000 0.465 214 D N 4.217 124.627 120.400 0.016 0.000 2.483 214 D HA -0.054 4.585 4.640 -0.002 0.000 0.261 214 D C -0.955 175.380 176.300 0.058 0.000 1.318 214 D CA 0.813 54.866 54.000 0.089 0.000 1.201 214 D CB -0.042 40.851 40.800 0.155 0.000 1.127 214 D HN 0.575 nan 8.370 nan 0.000 0.519 215 D N 0.767 121.194 120.400 0.046 0.000 2.717 215 D HA 0.682 5.322 4.640 -0.002 0.000 0.223 215 D C -0.510 175.813 176.300 0.039 0.000 1.240 215 D CA -0.294 53.728 54.000 0.037 0.000 0.801 215 D CB 1.384 42.197 40.800 0.021 0.000 1.556 215 D HN 0.366 nan 8.370 nan 0.000 0.462 216 G N 0.193 109.016 108.800 0.038 0.000 2.359 216 G HA2 0.175 4.134 3.960 -0.002 0.000 0.314 216 G HA3 0.175 4.134 3.960 -0.002 0.000 0.314 216 G C 0.063 174.988 174.900 0.042 0.000 1.364 216 G CA -0.074 45.050 45.100 0.040 0.000 0.978 216 G HN 0.437 nan 8.290 nan 0.000 0.615 217 S N -0.221 115.505 115.700 0.043 0.000 2.603 217 S HA 0.243 4.712 4.470 -0.002 0.000 0.229 217 S C 1.704 176.335 174.600 0.050 0.000 0.972 217 S CA 1.484 59.710 58.200 0.044 0.000 0.935 217 S CB 0.028 63.254 63.200 0.044 0.000 0.769 217 S HN 2.053 nan 8.310 nan 0.000 0.536 218 S N 0.979 116.713 115.700 0.056 0.000 3.382 218 S HA -0.202 4.267 4.470 -0.002 0.000 0.293 218 S C 0.682 175.323 174.600 0.069 0.000 1.262 218 S CA 0.507 58.744 58.200 0.062 0.000 0.969 218 S CB -2.044 61.190 63.200 0.056 0.000 1.136 218 S HN 0.941 nan 8.310 nan 0.000 0.635 219 S N 0.397 116.139 115.700 0.071 0.000 2.596 219 S HA 0.615 5.084 4.470 -0.002 0.000 0.260 219 S C -0.331 174.319 174.600 0.083 0.000 1.336 219 S CA -0.260 57.988 58.200 0.080 0.000 0.993 219 S CB 1.632 64.880 63.200 0.080 0.000 0.923 219 S HN 1.049 nan 8.310 nan 0.000 0.567 220 L N 0.334 121.612 121.223 0.091 0.000 2.562 220 L HA 0.537 4.876 4.340 -0.002 0.000 0.266 220 L C -1.405 175.513 176.870 0.079 0.000 0.949 220 L CA -0.131 54.750 54.840 0.069 0.000 0.879 220 L CB 1.759 43.827 42.059 0.014 0.000 1.278 220 L HN 0.916 nan 8.230 nan 0.000 0.404 221 E N 5.394 125.652 120.200 0.097 0.000 2.224 221 E HA 0.578 4.927 4.350 -0.002 0.000 0.265 221 E C -1.522 175.093 176.600 0.024 0.000 0.878 221 E CA -0.763 55.667 56.400 0.051 0.000 0.759 221 E CB 2.508 32.333 29.700 0.208 0.000 1.164 221 E HN 0.476 nan 8.360 nan 0.000 0.414 222 L N 3.435 124.559 121.223 -0.164 0.000 2.313 222 L HA 0.529 4.868 4.340 -0.002 0.000 0.283 222 L C -0.839 175.822 176.870 -0.349 0.000 1.013 222 L CA -0.396 54.389 54.840 -0.092 0.000 0.816 222 L CB 0.554 42.631 42.059 0.030 0.000 1.236 222 L HN 0.430 nan 8.230 nan 0.000 0.419 223 F N 2.511 122.403 119.950 -0.096 0.000 2.577 223 F HA 0.753 5.279 4.527 -0.002 0.000 0.318 223 F C -0.508 175.022 175.800 -0.450 0.000 1.065 223 F CA -0.564 57.365 58.000 -0.118 0.000 0.929 223 F CB 1.950 40.912 39.000 -0.063 0.000 1.237 223 F HN 0.113 nan 8.300 nan 0.000 0.468 224 F N -1.002 119.024 119.950 0.127 0.000 2.665 224 F HA 0.270 4.796 4.527 -0.002 0.000 0.308 224 F C 0.548 176.333 175.800 -0.024 0.000 1.112 224 F CA -1.115 56.915 58.000 0.050 0.000 0.972 224 F CB 2.068 41.114 39.000 0.077 0.000 1.295 224 F HN 0.423 nan 8.300 nan 0.000 0.440 225 T N -2.899 111.719 114.554 0.105 0.000 3.219 225 T HA 0.250 4.599 4.350 -0.002 0.000 0.249 225 T C -0.460 174.262 174.700 0.036 0.000 1.099 225 T CA 0.240 62.342 62.100 0.003 0.000 0.988 225 T CB -0.417 68.412 68.868 -0.064 0.000 0.999 225 T HN 0.506 nan 8.240 nan 0.000 0.550 226 D N 0.154 120.608 120.400 0.090 0.000 2.484 226 D HA 0.160 4.799 4.640 -0.002 0.000 0.206 226 D C -0.611 175.710 176.300 0.035 0.000 1.322 226 D CA -0.575 53.454 54.000 0.049 0.000 0.913 226 D CB 0.693 41.515 40.800 0.037 0.000 1.559 226 D HN -0.116 nan 8.370 nan 0.000 0.565 227 L N 3.148 124.379 121.223 0.013 0.000 2.697 227 L HA 0.227 4.566 4.340 -0.002 0.000 0.239 227 L C 0.353 177.196 176.870 -0.046 0.000 1.430 227 L CA 0.584 55.408 54.840 -0.027 0.000 1.193 227 L CB -1.967 40.088 42.059 -0.006 0.000 1.516 227 L HN 0.385 nan 8.230 nan 0.000 0.439 228 S N 1.780 117.447 115.700 -0.054 0.000 2.555 228 S HA -0.011 4.458 4.470 -0.002 0.000 0.264 228 S C -0.910 173.663 174.600 -0.044 0.000 1.378 228 S CA -0.875 57.302 58.200 -0.040 0.000 0.996 228 S CB -0.141 63.038 63.200 -0.035 0.000 0.869 228 S HN 0.394 nan 8.310 nan 0.000 0.546 229 P HA -0.192 nan 4.420 nan 0.000 0.219 229 P C 0.447 177.741 177.300 -0.010 0.000 0.910 229 P CA 1.263 64.354 63.100 -0.015 0.000 1.033 229 P CB -0.188 31.510 31.700 -0.005 0.000 0.630 230 N N -0.160 118.551 118.700 0.018 0.000 2.485 230 N HA -0.003 4.736 4.740 -0.002 0.000 0.199 230 N C 1.740 177.290 175.510 0.066 0.000 1.236 230 N CA -0.064 53.035 53.050 0.083 0.000 0.852 230 N CB -0.321 38.261 38.487 0.159 0.000 1.018 230 N HN 0.128 nan 8.380 nan 0.000 0.457 231 L N 1.657 122.853 121.223 -0.047 0.000 1.951 231 L HA -0.364 3.975 4.340 -0.002 0.000 0.222 231 L C 2.094 178.888 176.870 -0.127 0.000 1.078 231 L CA 2.053 56.788 54.840 -0.175 0.000 0.778 231 L CB -0.392 41.462 42.059 -0.343 0.000 0.893 231 L HN 0.063 nan 8.230 nan 0.000 0.436 232 Q N -0.863 118.886 119.800 -0.084 0.000 2.197 232 Q HA -0.301 4.038 4.340 -0.002 0.000 0.211 232 Q C 1.945 177.983 176.000 0.062 0.000 0.993 232 Q CA 2.644 58.440 55.803 -0.013 0.000 0.883 232 Q CB -0.962 27.784 28.738 0.012 0.000 0.916 232 Q HN 0.693 nan 8.270 nan 0.000 0.418 233 F N 0.312 120.234 119.950 -0.047 0.000 2.163 233 F HA -0.065 4.461 4.527 -0.002 0.000 0.297 233 F C 1.624 177.414 175.800 -0.017 0.000 1.094 233 F CA 0.787 58.772 58.000 -0.026 0.000 1.290 233 F CB 0.086 39.069 39.000 -0.027 0.000 1.017 233 F HN 0.002 nan 8.300 nan 0.000 0.483 234 L N 0.293 121.384 121.223 -0.221 0.000 2.046 234 L HA -0.267 4.072 4.340 -0.002 0.000 0.208 234 L C 2.467 179.220 176.870 -0.196 0.000 1.077 234 L CA 1.146 55.828 54.840 -0.262 0.000 0.747 234 L CB -0.660 41.339 42.059 -0.100 0.000 0.896 234 L HN 0.239 nan 8.230 nan 0.000 0.432 235 I N -0.124 120.379 120.570 -0.113 0.000 2.163 235 I HA -0.354 3.815 4.170 -0.002 0.000 0.243 235 I C 2.733 178.832 176.117 -0.030 0.000 1.085 235 I CA 1.507 62.782 61.300 -0.042 0.000 1.347 235 I CB -0.430 37.581 38.000 0.018 0.000 1.044 235 I HN 0.347 nan 8.210 nan 0.000 0.408 236 K N 1.250 121.613 120.400 -0.063 0.000 2.032 236 K HA -0.202 4.117 4.320 -0.002 0.000 0.209 236 K C 2.177 178.711 176.600 -0.109 0.000 1.048 236 K CA 1.527 57.781 56.287 -0.055 0.000 0.927 236 K CB -0.100 32.367 32.500 -0.056 0.000 0.712 236 K HN 0.258 nan 8.250 nan 0.000 0.441 237 L N 0.504 121.579 121.223 -0.247 0.000 2.093 237 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 237 L C 2.355 179.151 176.870 -0.124 0.000 1.085 237 L CA 0.926 55.629 54.840 -0.229 0.000 0.755 237 L CB -0.215 41.613 42.059 -0.385 0.000 0.904 237 L HN 0.175 nan 8.230 nan 0.000 0.435 238 I N -0.726 119.778 120.570 -0.109 0.000 2.277 238 I HA -0.215 3.954 4.170 -0.002 0.000 0.243 238 I C 2.146 178.237 176.117 -0.044 0.000 1.094 238 I CA 1.100 62.358 61.300 -0.070 0.000 1.393 238 I CB -0.080 37.876 38.000 -0.074 0.000 1.078 238 I HN 0.150 nan 8.210 nan 0.000 0.417 239 L N -0.021 121.189 121.223 -0.022 0.000 2.313 239 L HA 0.132 4.471 4.340 -0.002 0.000 0.214 239 L C 1.833 178.761 176.870 0.097 0.000 1.119 239 L CA 0.974 55.829 54.840 0.025 0.000 0.809 239 L CB -0.431 41.652 42.059 0.040 0.000 0.933 239 L HN 0.528 nan 8.230 nan 0.000 0.449 240 G N -0.946 107.893 108.800 0.064 0.000 2.259 240 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.217 240 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.217 240 G C 0.479 175.403 174.900 0.040 0.000 1.001 240 G CA -0.223 44.905 45.100 0.047 0.000 0.627 240 G HN 0.124 nan 8.290 nan 0.000 0.501 241 R N 0.195 120.739 120.500 0.072 0.000 3.041 241 R HA 0.590 4.929 4.340 -0.002 0.000 0.254 241 R C -1.665 174.617 176.300 -0.030 0.000 1.244 241 R CA -0.590 55.486 56.100 -0.040 0.000 1.023 241 R CB -0.205 29.986 30.300 -0.182 0.000 1.332 241 R HN 0.189 nan 8.270 nan 0.000 0.463 242 D N 0.256 120.569 120.400 -0.144 0.000 2.256 242 D HA 0.379 5.019 4.640 -0.002 0.000 0.240 242 D C -1.030 175.151 176.300 -0.198 0.000 1.062 242 D CA -0.027 53.930 54.000 -0.071 0.000 0.832 242 D CB 0.889 41.660 40.800 -0.048 0.000 1.135 242 D HN 0.155 nan 8.370 nan 0.000 0.484 243 Y N 1.615 121.913 120.300 -0.002 0.000 2.364 243 Y HA 0.393 4.942 4.550 -0.002 0.000 0.340 243 Y C -2.029 173.875 175.900 0.007 0.000 0.975 243 Y CA -2.420 55.681 58.100 0.001 0.000 1.089 243 Y CB 1.448 39.908 38.460 0.000 0.000 1.192 243 Y HN 0.258 nan 8.280 nan 0.000 0.454 244 P HA 0.143 nan 4.420 nan 0.000 0.271 244 P C -0.829 176.513 177.300 0.070 0.000 1.216 244 P CA -0.287 62.852 63.100 0.064 0.000 0.771 244 P CB 0.673 32.391 31.700 0.030 0.000 0.864 245 V N 0.307 120.261 119.914 0.067 0.000 3.096 245 V HA 0.786 4.905 4.120 -0.002 0.000 0.319 245 V C -0.541 175.551 176.094 -0.003 0.000 1.103 245 V CA -0.837 61.511 62.300 0.080 0.000 1.016 245 V CB 2.150 34.128 31.823 0.258 0.000 1.090 245 V HN 0.388 nan 8.190 nan 0.000 0.449 246 K N 2.070 122.423 120.400 -0.077 0.000 2.395 246 K HA 0.678 4.997 4.320 -0.002 0.000 0.245 246 K C -1.231 175.428 176.600 0.098 0.000 1.017 246 K CA -0.864 55.404 56.287 -0.033 0.000 0.852 246 K CB 2.499 34.936 32.500 -0.106 0.000 1.311 246 K HN 0.818 nan 8.250 nan 0.000 0.452 247 L N 1.027 122.320 121.223 0.117 0.000 2.307 247 L HA 0.445 4.784 4.340 -0.002 0.000 0.282 247 L C -0.295 176.644 176.870 0.115 0.000 1.051 247 L CA -0.340 54.567 54.840 0.111 0.000 0.804 247 L CB 1.361 43.445 42.059 0.042 0.000 1.197 247 L HN 0.859 nan 8.230 nan 0.000 0.431 248 A N 4.425 127.267 122.820 0.038 0.000 2.496 248 A HA 0.237 4.556 4.320 -0.002 0.000 0.278 248 A C 0.398 177.869 177.584 -0.189 0.000 1.137 248 A CA 0.383 52.322 52.037 -0.164 0.000 0.805 248 A CB -0.602 18.128 19.000 -0.451 0.000 1.077 248 A HN 0.923 nan 8.150 nan 0.000 0.513 249 E N 0.783 120.819 120.200 -0.275 0.000 2.414 249 E HA -0.149 4.200 4.350 -0.002 0.000 0.284 249 E C 0.714 176.872 176.600 -0.737 0.000 1.039 249 E CA 0.329 56.200 56.400 -0.882 0.000 0.825 249 E CB -1.748 27.686 29.700 -0.444 0.000 1.340 249 E HN 0.976 nan 8.360 nan 0.000 0.400 250 G N -0.081 108.458 108.800 -0.435 0.000 3.226 250 G HA2 0.233 4.192 3.960 -0.002 0.000 0.190 250 G HA3 0.233 4.192 3.960 -0.002 0.000 0.190 250 G C 1.160 175.982 174.900 -0.130 0.000 1.988 250 G CA 0.199 45.192 45.100 -0.177 0.000 0.859 250 G HN 0.081 nan 8.290 nan 0.000 0.631 251 V N -0.390 119.548 119.914 0.039 0.000 2.490 251 V HA 0.158 4.277 4.120 -0.002 0.000 0.250 251 V C 0.999 177.254 176.094 0.269 0.000 1.061 251 V CA 1.417 63.797 62.300 0.133 0.000 1.064 251 V CB -1.329 30.579 31.823 0.141 0.000 0.670 251 V HN 0.458 nan 8.190 nan 0.000 0.461 252 F N 0.000 120.041 119.950 0.152 0.000 2.286 252 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 252 F CA 0.000 58.070 58.000 0.116 0.000 1.383 252 F CB 0.000 39.032 39.000 0.054 0.000 1.145 252 F HN 0.000 nan 8.300 nan 0.000 0.574