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 1i3s_1_C DATA FIRST_RESID 12 DATA SEQUENCE SQTIIRDCQV DKQTRELVYI NKIMNTMLTK PVLMMFNISG PIRSVTRKNN DATA SEQUENCE NLRDRIKSKP DEQFDQLERD YSDQXXXXXX SIKYFKDEHY SVSCQNGSVL DATA SEQUENCE KSKFAKILKS HDYTDKKSIE AYEKYCLPKL VDERNDYYVA VCVLKPGFEN DATA SEQUENCE GSNQVLSFEY NPIGNKVIVP FAHEINDTGL YEYDVVAYVD SVQFDGEQFE DATA SEQUENCE EFVQSLILPS SFKNSEKVLY YNEASKNKSM IYKALEFTTE SSWGKSEKYN DATA SEQUENCE WKIFCNGFIY DKKSKVLYVK LHNVTSALNK NVILNTIK 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.609 174.600 0.015 0.000 1.055 12 S CA 0.000 58.212 58.200 0.020 0.000 1.107 12 S CB 0.000 63.214 63.200 0.023 0.000 0.593 13 Q N 1.824 121.634 119.800 0.017 0.000 2.340 13 Q HA 0.403 4.737 4.340 -0.010 0.000 0.249 13 Q C -0.808 175.173 176.000 -0.031 0.000 0.957 13 Q CA 0.383 56.192 55.803 0.010 0.000 0.882 13 Q CB 0.804 29.549 28.738 0.011 0.000 1.235 13 Q HN 0.257 nan 8.270 nan 0.000 0.439 14 T N 3.986 118.510 114.554 -0.050 0.000 2.845 14 T HA 0.471 4.815 4.350 -0.010 0.000 0.288 14 T C -0.654 173.966 174.700 -0.134 0.000 0.980 14 T CA -0.340 61.680 62.100 -0.132 0.000 1.071 14 T CB 0.377 69.154 68.868 -0.152 0.000 0.941 14 T HN 0.403 nan 8.240 nan 0.000 0.487 15 I N 3.566 124.030 120.570 -0.177 0.000 2.406 15 I HA 0.492 4.656 4.170 -0.010 0.000 0.290 15 I C -0.350 175.680 176.117 -0.145 0.000 0.999 15 I CA -0.395 60.837 61.300 -0.113 0.000 1.124 15 I CB 1.490 39.450 38.000 -0.068 0.000 1.289 15 I HN 0.539 nan 8.210 nan 0.000 0.441 16 I N 5.684 126.219 120.570 -0.059 0.000 2.509 16 I HA 0.560 4.724 4.170 -0.010 0.000 0.293 16 I C -0.296 175.858 176.117 0.061 0.000 1.020 16 I CA -0.720 60.567 61.300 -0.023 0.000 1.088 16 I CB 1.893 39.890 38.000 -0.005 0.000 1.267 16 I HN 0.492 nan 8.210 nan 0.000 0.430 17 R N 4.519 125.069 120.500 0.082 0.000 2.502 17 R HA 0.368 4.702 4.340 -0.010 0.000 0.300 17 R C -1.811 174.576 176.300 0.145 0.000 0.984 17 R CA -0.504 55.679 56.100 0.139 0.000 0.882 17 R CB 1.429 31.782 30.300 0.088 0.000 1.180 17 R HN 0.571 nan 8.270 nan 0.000 0.444 18 D N 4.874 125.371 120.400 0.161 0.000 2.473 18 D HA 0.299 4.933 4.640 -0.010 0.000 0.253 18 D C -1.326 175.047 176.300 0.121 0.000 1.233 18 D CA -0.174 53.910 54.000 0.141 0.000 0.908 18 D CB 1.202 42.075 40.800 0.120 0.000 1.170 18 D HN 0.503 nan 8.370 nan 0.000 0.558 19 C N 2.386 121.749 119.300 0.105 0.000 2.561 19 C HA 0.457 4.911 4.460 -0.010 0.000 0.319 19 C C 0.035 175.030 174.990 0.009 0.000 1.198 19 C CA -0.773 58.290 59.018 0.075 0.000 1.665 19 C CB 1.611 29.416 27.740 0.109 0.000 2.258 19 C HN 0.578 nan 8.230 nan 0.000 0.493 20 Q N 1.052 120.849 119.800 -0.005 0.000 2.295 20 Q HA 0.362 4.696 4.340 -0.010 0.000 0.259 20 Q C 0.470 176.453 176.000 -0.028 0.000 0.976 20 Q CA 0.011 55.789 55.803 -0.042 0.000 0.923 20 Q CB 0.950 29.671 28.738 -0.027 0.000 1.185 20 Q HN 0.713 nan 8.270 nan 0.000 0.410 21 V N 0.027 119.913 119.914 -0.047 0.000 3.660 21 V HA 0.344 4.458 4.120 -0.010 0.000 0.276 21 V C -0.088 175.992 176.094 -0.023 0.000 1.317 21 V CA 0.682 62.967 62.300 -0.026 0.000 1.097 21 V CB -0.639 31.168 31.823 -0.026 0.000 0.863 21 V HN 0.830 nan 8.190 nan 0.000 0.438 22 D N -2.524 117.856 120.400 -0.032 0.000 2.890 22 D HA 0.236 4.870 4.640 -0.010 0.000 0.306 22 D C 0.878 177.162 176.300 -0.027 0.000 1.280 22 D CA 0.179 54.166 54.000 -0.023 0.000 0.742 22 D CB 1.232 42.022 40.800 -0.017 0.000 1.266 22 D HN 0.062 nan 8.370 nan 0.000 0.433 23 K N -0.340 120.050 120.400 -0.017 0.000 2.144 23 K HA -0.201 4.113 4.320 -0.010 0.000 0.209 23 K C 1.646 178.233 176.600 -0.022 0.000 1.047 23 K CA 2.783 59.061 56.287 -0.014 0.000 0.927 23 K CB -1.109 31.387 32.500 -0.006 0.000 0.716 23 K HN 0.635 nan 8.250 nan 0.000 0.454 24 Q N -1.006 118.777 119.800 -0.028 0.000 2.214 24 Q HA 0.147 4.481 4.340 -0.010 0.000 0.229 24 Q C -0.151 175.806 176.000 -0.072 0.000 0.835 24 Q CA 0.174 55.956 55.803 -0.036 0.000 0.953 24 Q CB 0.628 29.357 28.738 -0.016 0.000 1.131 24 Q HN 0.454 nan 8.270 nan 0.000 0.501 25 T N 1.501 116.000 114.554 -0.090 0.000 2.885 25 T HA 0.646 4.990 4.350 -0.010 0.000 0.285 25 T C -0.363 174.208 174.700 -0.216 0.000 1.019 25 T CA -0.580 61.429 62.100 -0.152 0.000 1.010 25 T CB 2.165 70.978 68.868 -0.091 0.000 1.022 25 T HN -0.013 nan 8.240 nan 0.000 0.466 26 R N 0.913 121.165 120.500 -0.412 0.000 2.807 26 R HA 0.545 4.879 4.340 -0.010 0.000 0.276 26 R C -0.884 175.206 176.300 -0.350 0.000 0.979 26 R CA -0.882 54.952 56.100 -0.444 0.000 0.928 26 R CB 2.215 32.108 30.300 -0.678 0.000 1.191 26 R HN 0.623 nan 8.270 nan 0.000 0.471 27 E N 2.866 123.019 120.200 -0.079 0.000 2.191 27 E HA 0.195 4.539 4.350 -0.010 0.000 0.263 27 E C -1.576 175.160 176.600 0.227 0.000 0.881 27 E CA -0.786 55.676 56.400 0.103 0.000 0.757 27 E CB 1.533 31.270 29.700 0.063 0.000 1.147 27 E HN 0.290 nan 8.360 nan 0.000 0.414 28 L N 5.626 127.080 121.223 0.385 0.000 2.265 28 L HA 0.369 4.703 4.340 -0.010 0.000 0.289 28 L C -1.496 175.564 176.870 0.316 0.000 1.033 28 L CA -0.490 54.545 54.840 0.325 0.000 0.814 28 L CB 1.407 43.622 42.059 0.261 0.000 1.203 28 L HN 0.309 nan 8.230 nan 0.000 0.423 29 V N 6.357 126.399 119.914 0.214 0.000 2.383 29 V HA 0.276 4.390 4.120 -0.010 0.000 0.275 29 V C -0.940 175.278 176.094 0.206 0.000 1.036 29 V CA -0.338 62.074 62.300 0.187 0.000 0.889 29 V CB 0.995 32.874 31.823 0.095 0.000 0.985 29 V HN 0.701 nan 8.190 nan 0.000 0.459 30 Y N 6.087 126.452 120.300 0.108 0.000 2.338 30 Y HA 0.629 5.173 4.550 -0.010 0.000 0.328 30 Y C -0.292 175.641 175.900 0.056 0.000 0.965 30 Y CA -0.650 57.471 58.100 0.034 0.000 1.208 30 Y CB 1.285 39.736 38.460 -0.015 0.000 1.132 30 Y HN 0.540 nan 8.280 nan 0.000 0.469 31 I N 5.863 126.343 120.570 -0.149 0.000 2.354 31 I HA 0.299 4.463 4.170 -0.010 0.000 0.286 31 I C -0.559 175.461 176.117 -0.162 0.000 1.007 31 I CA -0.564 60.704 61.300 -0.053 0.000 1.167 31 I CB 1.311 39.293 38.000 -0.030 0.000 1.320 31 I HN 0.588 nan 8.210 nan 0.000 0.458 32 N N 3.916 122.601 118.700 -0.026 0.000 2.477 32 N HA 0.459 5.193 4.740 -0.010 0.000 0.284 32 N C 1.018 176.540 175.510 0.021 0.000 1.182 32 N CA -0.028 53.014 53.050 -0.014 0.000 0.949 32 N CB 1.407 39.989 38.487 0.158 0.000 1.204 32 N HN 0.470 nan 8.380 nan 0.000 0.526 33 K N 1.038 121.449 120.400 0.018 0.000 2.025 33 K HA -0.047 4.267 4.320 -0.010 0.000 0.207 33 K C 1.809 178.434 176.600 0.041 0.000 1.049 33 K CA 1.874 58.177 56.287 0.025 0.000 0.933 33 K CB -1.516 30.994 32.500 0.017 0.000 0.714 33 K HN 0.623 nan 8.250 nan 0.000 0.438 34 I N 0.634 121.232 120.570 0.046 0.000 2.091 34 I HA -0.374 3.790 4.170 -0.010 0.000 0.239 34 I C 2.861 179.002 176.117 0.040 0.000 1.061 34 I CA 2.158 63.483 61.300 0.043 0.000 1.317 34 I CB -0.544 37.479 38.000 0.039 0.000 1.031 34 I HN 0.292 nan 8.210 nan 0.000 0.401 35 M N 0.763 120.377 119.600 0.023 0.000 2.324 35 M HA -0.250 4.224 4.480 -0.010 0.000 0.255 35 M C 1.435 177.841 176.300 0.178 0.000 1.088 35 M CA 2.150 57.473 55.300 0.039 0.000 1.048 35 M CB -1.258 31.399 32.600 0.094 0.000 1.383 35 M HN 0.566 nan 8.290 nan 0.000 0.418 36 N N 0.639 119.411 118.700 0.119 0.000 2.546 36 N HA 0.264 4.998 4.740 -0.010 0.000 0.286 36 N C -0.396 175.166 175.510 0.086 0.000 1.259 36 N CA -0.110 53.006 53.050 0.110 0.000 0.939 36 N CB 0.077 38.611 38.487 0.077 0.000 1.243 36 N HN 0.195 nan 8.380 nan 0.000 0.511 37 T N -0.238 114.374 114.554 0.096 0.000 2.909 37 T HA 0.384 4.728 4.350 -0.010 0.000 0.299 37 T C 0.761 175.513 174.700 0.087 0.000 1.073 37 T CA -0.596 61.550 62.100 0.075 0.000 0.999 37 T CB 1.368 70.274 68.868 0.063 0.000 1.098 37 T HN 0.511 nan 8.240 nan 0.000 0.477 38 M N 2.326 121.968 119.600 0.070 0.000 3.706 38 M HA 0.362 4.836 4.480 -0.010 0.000 0.204 38 M C -0.431 175.914 176.300 0.075 0.000 1.455 38 M CA -0.347 54.995 55.300 0.070 0.000 1.659 38 M CB -1.055 31.576 32.600 0.051 0.000 1.076 38 M HN 0.408 nan 8.290 nan 0.000 0.577 39 L N 0.871 122.149 121.223 0.090 0.000 2.954 39 L HA -0.149 4.185 4.340 -0.010 0.000 0.316 39 L C 1.011 177.932 176.870 0.086 0.000 1.192 39 L CA 0.241 55.136 54.840 0.091 0.000 0.863 39 L CB -0.325 41.800 42.059 0.110 0.000 1.198 39 L HN 0.623 nan 8.230 nan 0.000 0.519 40 T N 1.949 116.547 114.554 0.074 0.000 3.065 40 T HA 0.072 4.416 4.350 -0.010 0.000 0.252 40 T C 0.399 175.138 174.700 0.065 0.000 1.099 40 T CA 0.569 62.707 62.100 0.063 0.000 1.063 40 T CB 0.034 68.933 68.868 0.051 0.000 0.948 40 T HN 0.723 nan 8.240 nan 0.000 0.506 41 K N 0.049 120.496 120.400 0.078 0.000 2.680 41 K HA 0.424 4.738 4.320 -0.010 0.000 0.295 41 K C -3.583 173.082 176.600 0.108 0.000 1.052 41 K CA -2.087 54.245 56.287 0.075 0.000 0.863 41 K CB 0.171 32.697 32.500 0.042 0.000 1.549 41 K HN -0.310 nan 8.250 nan 0.000 0.391 42 P HA 0.128 nan 4.420 nan 0.000 0.267 42 P C -0.960 176.526 177.300 0.310 0.000 1.205 42 P CA -0.369 62.858 63.100 0.212 0.000 0.765 42 P CB 0.667 32.524 31.700 0.262 0.000 0.828 43 V N 4.949 125.002 119.914 0.231 0.000 2.495 43 V HA 0.341 4.455 4.120 -0.010 0.000 0.298 43 V C 0.101 176.193 176.094 -0.003 0.000 1.031 43 V CA -0.739 61.667 62.300 0.178 0.000 0.871 43 V CB 1.850 33.725 31.823 0.087 0.000 0.988 43 V HN 0.456 nan 8.190 nan 0.000 0.432 44 L N 5.739 126.861 121.223 -0.167 0.000 2.295 44 L HA 0.662 4.996 4.340 -0.010 0.000 0.285 44 L C -0.708 175.972 176.870 -0.318 0.000 1.035 44 L CA -0.331 54.186 54.840 -0.538 0.000 0.806 44 L CB 1.464 42.771 42.059 -1.254 0.000 1.214 44 L HN 0.645 nan 8.230 nan 0.000 0.426 45 M N 6.020 125.459 119.600 -0.268 0.000 2.395 45 M HA 0.536 5.010 4.480 -0.010 0.000 0.307 45 M C -1.115 175.064 176.300 -0.202 0.000 1.091 45 M CA -0.357 54.871 55.300 -0.119 0.000 0.919 45 M CB 2.612 35.191 32.600 -0.034 0.000 1.662 45 M HN 0.524 nan 8.290 nan 0.000 0.440 46 M N 3.497 123.026 119.600 -0.119 0.000 2.433 46 M HA 0.715 5.189 4.480 -0.010 0.000 0.290 46 M C -1.480 174.752 176.300 -0.114 0.000 1.173 46 M CA -0.541 54.618 55.300 -0.234 0.000 0.905 46 M CB 2.618 35.134 32.600 -0.140 0.000 1.692 46 M HN 0.724 nan 8.290 nan 0.000 0.462 47 F N -0.798 119.015 119.950 -0.229 0.000 2.741 47 F HA 0.626 5.147 4.527 -0.010 0.000 0.313 47 F C -1.404 174.271 175.800 -0.207 0.000 1.153 47 F CA -1.190 56.687 58.000 -0.205 0.000 0.931 47 F CB 0.931 39.751 39.000 -0.301 0.000 1.335 47 F HN 0.374 nan 8.300 nan 0.000 0.460 48 N N 1.025 119.784 118.700 0.098 0.000 2.508 48 N HA 0.682 5.416 4.740 -0.010 0.000 0.285 48 N C -1.476 174.035 175.510 0.002 0.000 1.144 48 N CA -0.293 52.743 53.050 -0.023 0.000 0.978 48 N CB 2.292 40.737 38.487 -0.069 0.000 1.180 48 N HN 0.833 nan 8.380 nan 0.000 0.484 49 I N -0.192 120.314 120.570 -0.108 0.000 2.752 49 I HA 0.064 4.228 4.170 -0.010 0.000 0.295 49 I C 0.744 176.784 176.117 -0.128 0.000 1.219 49 I CA -0.365 60.798 61.300 -0.229 0.000 1.030 49 I CB 1.650 39.411 38.000 -0.398 0.000 1.259 49 I HN 0.555 nan 8.210 nan 0.000 0.423 50 S N 3.924 119.558 115.700 -0.112 0.000 2.720 50 S HA 0.454 4.918 4.470 -0.010 0.000 0.222 50 S C 0.388 175.118 174.600 0.216 0.000 0.958 50 S CA 0.319 58.583 58.200 0.106 0.000 0.943 50 S CB -0.473 62.805 63.200 0.130 0.000 0.779 50 S HN 0.987 nan 8.310 nan 0.000 0.526 51 G N 1.169 110.020 108.800 0.086 0.000 2.547 51 G HA2 0.518 4.472 3.960 -0.010 0.000 0.291 51 G HA3 0.518 4.472 3.960 -0.010 0.000 0.291 51 G C -3.578 171.036 174.900 -0.477 0.000 1.471 51 G CA -1.206 43.876 45.100 -0.029 0.000 0.798 51 G HN 0.043 nan 8.290 nan 0.000 0.504 52 P HA 0.308 nan 4.420 nan 0.000 0.271 52 P C -0.094 177.115 177.300 -0.152 0.000 1.216 52 P CA -0.078 62.625 63.100 -0.661 0.000 0.776 52 P CB 1.352 32.779 31.700 -0.456 0.000 0.881 53 I N 4.062 124.591 120.570 -0.068 0.000 2.496 53 I HA 0.123 4.287 4.170 -0.010 0.000 0.285 53 I C 1.950 178.168 176.117 0.168 0.000 1.080 53 I CA -0.148 61.176 61.300 0.040 0.000 1.404 53 I CB 0.764 38.715 38.000 -0.081 0.000 1.403 53 I HN 0.429 nan 8.210 nan 0.000 0.539 54 R N 3.220 123.804 120.500 0.140 0.000 2.365 54 R HA 0.344 4.678 4.340 -0.010 0.000 0.223 54 R C 0.212 176.682 176.300 0.284 0.000 0.899 54 R CA -0.179 56.083 56.100 0.271 0.000 1.059 54 R CB 0.717 31.119 30.300 0.169 0.000 1.086 54 R HN 0.496 nan 8.270 nan 0.000 0.522 55 S N -0.063 115.588 115.700 -0.082 0.000 2.558 55 S HA 0.459 4.923 4.470 -0.010 0.000 0.277 55 S C -1.734 172.656 174.600 -0.350 0.000 1.143 55 S CA -0.612 57.528 58.200 -0.100 0.000 0.865 55 S CB 2.116 65.355 63.200 0.066 0.000 1.102 55 S HN 0.022 nan 8.310 nan 0.000 0.454 56 V N 2.987 122.742 119.914 -0.265 0.000 2.709 56 V HA 0.814 4.928 4.120 -0.010 0.000 0.308 56 V C -0.410 175.633 176.094 -0.086 0.000 1.062 56 V CA -0.471 61.645 62.300 -0.307 0.000 0.901 56 V CB 1.898 33.513 31.823 -0.347 0.000 1.003 56 V HN 0.949 nan 8.190 nan 0.000 0.425 57 T N 3.505 117.951 114.554 -0.179 0.000 2.900 57 T HA 0.547 4.891 4.350 -0.010 0.000 0.303 57 T C -0.568 174.080 174.700 -0.087 0.000 1.142 57 T CA -0.865 61.210 62.100 -0.041 0.000 1.007 57 T CB 2.035 70.889 68.868 -0.023 0.000 1.156 57 T HN 0.590 nan 8.240 nan 0.000 0.490 58 R N 1.195 121.703 120.500 0.013 0.000 2.500 58 R HA 0.726 5.060 4.340 -0.010 0.000 0.277 58 R C -0.305 175.986 176.300 -0.016 0.000 1.026 58 R CA -0.852 55.243 56.100 -0.008 0.000 1.058 58 R CB 1.164 31.479 30.300 0.026 0.000 1.078 58 R HN 0.437 nan 8.270 nan 0.000 0.509 59 K N 0.652 121.041 120.400 -0.018 0.000 2.480 59 K HA 0.202 4.516 4.320 -0.010 0.000 0.258 59 K C -0.853 175.740 176.600 -0.013 0.000 0.990 59 K CA -1.006 55.273 56.287 -0.014 0.000 0.857 59 K CB 1.963 34.456 32.500 -0.011 0.000 1.384 59 K HN 0.462 nan 8.250 nan 0.000 0.446 60 N N 1.439 120.131 118.700 -0.013 0.000 2.458 60 N HA -0.034 4.700 4.740 -0.010 0.000 0.258 60 N C 0.138 175.643 175.510 -0.008 0.000 1.219 60 N CA 0.218 53.260 53.050 -0.014 0.000 0.902 60 N CB 0.628 39.106 38.487 -0.014 0.000 1.076 60 N HN 0.467 nan 8.380 nan 0.000 0.455 61 N N 2.429 121.125 118.700 -0.006 0.000 2.430 61 N HA -0.203 4.531 4.740 -0.010 0.000 0.186 61 N C 0.966 176.474 175.510 -0.003 0.000 1.032 61 N CA 0.978 54.029 53.050 0.002 0.000 0.893 61 N CB -0.428 38.062 38.487 0.004 0.000 0.957 61 N HN 0.698 nan 8.380 nan 0.000 0.442 62 N N 0.471 119.166 118.700 -0.009 0.000 2.364 62 N HA -0.114 4.620 4.740 -0.010 0.000 0.183 62 N C 1.458 176.957 175.510 -0.017 0.000 1.022 62 N CA 0.456 53.498 53.050 -0.013 0.000 0.883 62 N CB -0.587 37.891 38.487 -0.014 0.000 0.965 62 N HN 0.111 nan 8.380 nan 0.000 0.438 63 L N 0.686 121.899 121.223 -0.016 0.000 2.141 63 L HA 0.035 4.369 4.340 -0.010 0.000 0.209 63 L C 2.590 179.446 176.870 -0.023 0.000 1.094 63 L CA 1.237 56.064 54.840 -0.022 0.000 0.763 63 L CB -0.672 41.378 42.059 -0.015 0.000 0.908 63 L HN 0.225 nan 8.230 nan 0.000 0.437 64 R N -0.405 120.086 120.500 -0.014 0.000 2.097 64 R HA -0.223 4.111 4.340 -0.010 0.000 0.236 64 R C 1.806 178.092 176.300 -0.024 0.000 1.135 64 R CA 2.368 58.459 56.100 -0.016 0.000 0.934 64 R CB -0.352 29.944 30.300 -0.007 0.000 0.846 64 R HN 0.333 nan 8.270 nan 0.000 0.431 65 D N -0.527 119.859 120.400 -0.022 0.000 2.178 65 D HA -0.079 4.554 4.640 -0.010 0.000 0.202 65 D C 2.055 178.335 176.300 -0.033 0.000 0.974 65 D CA 0.914 54.898 54.000 -0.026 0.000 0.841 65 D CB -0.042 40.745 40.800 -0.022 0.000 0.953 65 D HN 0.231 nan 8.370 nan 0.000 0.478 66 R N -0.074 120.403 120.500 -0.038 0.000 2.083 66 R HA -0.077 4.257 4.340 -0.010 0.000 0.237 66 R C 2.264 178.521 176.300 -0.071 0.000 1.137 66 R CA 0.943 57.011 56.100 -0.053 0.000 0.951 66 R CB -0.217 30.050 30.300 -0.055 0.000 0.851 66 R HN 0.251 nan 8.270 nan 0.000 0.434 67 I N 0.393 120.922 120.570 -0.067 0.000 2.162 67 I HA -0.256 3.908 4.170 -0.010 0.000 0.238 67 I C 2.545 178.645 176.117 -0.029 0.000 1.076 67 I CA 1.082 62.336 61.300 -0.077 0.000 1.353 67 I CB -0.340 37.630 38.000 -0.050 0.000 1.063 67 I HN 0.114 nan 8.210 nan 0.000 0.408 68 K N 1.279 121.666 120.400 -0.021 0.000 2.089 68 K HA -0.267 4.047 4.320 -0.010 0.000 0.210 68 K C 2.277 178.876 176.600 -0.002 0.000 1.048 68 K CA 2.268 58.548 56.287 -0.013 0.000 0.926 68 K CB -0.152 32.326 32.500 -0.035 0.000 0.714 68 K HN 0.441 nan 8.250 nan 0.000 0.448 69 S N 0.329 116.020 115.700 -0.014 0.000 2.400 69 S HA -0.174 4.290 4.470 -0.010 0.000 0.232 69 S C 1.797 176.406 174.600 0.015 0.000 1.025 69 S CA 1.347 59.539 58.200 -0.012 0.000 0.993 69 S CB -0.215 62.970 63.200 -0.026 0.000 0.808 69 S HN 0.241 nan 8.310 nan 0.000 0.478 70 K N 2.329 122.760 120.400 0.052 0.000 2.002 70 K HA 0.076 4.390 4.320 -0.010 0.000 0.209 70 K C -0.637 176.096 176.600 0.222 0.000 1.048 70 K CA 1.456 57.836 56.287 0.155 0.000 0.930 70 K CB -1.292 31.348 32.500 0.234 0.000 0.714 70 K HN 0.349 nan 8.250 nan 0.000 0.438 71 P HA -0.059 nan 4.420 nan 0.000 0.219 71 P C 0.324 177.768 177.300 0.241 0.000 1.150 71 P CA 1.080 64.406 63.100 0.376 0.000 0.814 71 P CB 0.153 32.055 31.700 0.337 0.000 0.787 72 D N -0.189 120.273 120.400 0.104 0.000 2.104 72 D HA -0.166 4.468 4.640 -0.010 0.000 0.194 72 D C 1.857 178.167 176.300 0.017 0.000 0.994 72 D CA 1.212 55.237 54.000 0.042 0.000 0.830 72 D CB -0.411 40.375 40.800 -0.024 0.000 0.959 72 D HN 0.290 nan 8.370 nan 0.000 0.452 73 E N 0.095 120.274 120.200 -0.034 0.000 2.110 73 E HA -0.161 4.183 4.350 -0.010 0.000 0.193 73 E C 2.166 178.659 176.600 -0.178 0.000 0.988 73 E CA 0.657 56.999 56.400 -0.097 0.000 0.804 73 E CB 0.069 29.708 29.700 -0.102 0.000 0.745 73 E HN 0.224 nan 8.360 nan 0.000 0.458 74 Q N -0.264 119.372 119.800 -0.274 0.000 2.124 74 Q HA -0.123 4.211 4.340 -0.010 0.000 0.202 74 Q C 1.965 177.671 176.000 -0.490 0.000 0.977 74 Q CA 1.241 56.748 55.803 -0.494 0.000 0.850 74 Q CB -0.213 28.002 28.738 -0.872 0.000 0.901 74 Q HN 0.337 nan 8.270 nan 0.000 0.429 75 F N 1.259 121.065 119.950 -0.240 0.000 2.293 75 F HA -0.084 4.437 4.527 -0.010 0.000 0.297 75 F C 1.845 177.523 175.800 -0.204 0.000 1.089 75 F CA 0.747 58.610 58.000 -0.227 0.000 1.377 75 F CB 0.012 38.911 39.000 -0.169 0.000 1.051 75 F HN 0.037 nan 8.300 nan 0.000 0.511 76 D N -0.026 120.352 120.400 -0.036 0.000 2.178 76 D HA -0.175 4.459 4.640 -0.010 0.000 0.201 76 D C 1.880 178.092 176.300 -0.147 0.000 0.980 76 D CA 0.993 54.945 54.000 -0.080 0.000 0.842 76 D CB -0.462 40.288 40.800 -0.083 0.000 0.948 76 D HN 0.396 nan 8.370 nan 0.000 0.472 77 Q N -0.318 119.365 119.800 -0.195 0.000 2.500 77 Q HA 0.008 4.342 4.340 -0.010 0.000 0.213 77 Q C 1.726 177.582 176.000 -0.240 0.000 0.974 77 Q CA 0.373 56.045 55.803 -0.218 0.000 0.918 77 Q CB 0.198 28.790 28.738 -0.243 0.000 0.980 77 Q HN 0.362 nan 8.270 nan 0.000 0.505 78 L N -0.544 120.520 121.223 -0.265 0.000 2.638 78 L HA 0.162 4.495 4.340 -0.010 0.000 0.232 78 L C 0.430 177.183 176.870 -0.196 0.000 1.099 78 L CA 0.057 54.724 54.840 -0.288 0.000 0.883 78 L CB 0.409 42.184 42.059 -0.474 0.000 1.136 78 L HN 0.084 nan 8.230 nan 0.000 0.492 79 E N 0.680 120.781 120.200 -0.165 0.000 2.254 79 E HA 0.419 4.763 4.350 -0.010 0.000 0.261 79 E C -0.316 176.149 176.600 -0.225 0.000 1.051 79 E CA -0.621 55.688 56.400 -0.151 0.000 0.902 79 E CB 1.064 30.699 29.700 -0.109 0.000 1.168 79 E HN 0.055 nan 8.360 nan 0.000 0.423 80 R N 1.697 122.030 120.500 -0.278 0.000 2.718 80 R HA 0.154 4.488 4.340 -0.010 0.000 0.266 80 R C -1.264 174.612 176.300 -0.706 0.000 1.776 80 R CA -0.402 55.378 56.100 -0.534 0.000 1.567 80 R CB 0.639 30.712 30.300 -0.378 0.000 1.336 80 R HN 0.420 nan 8.270 nan 0.000 0.619 81 D N 1.455 121.487 120.400 -0.613 0.000 2.347 81 D HA 0.050 4.684 4.640 -0.010 0.000 0.235 81 D C -0.145 175.648 176.300 -0.845 0.000 1.149 81 D CA -0.312 53.414 54.000 -0.456 0.000 0.850 81 D CB 0.713 41.418 40.800 -0.158 0.000 1.061 81 D HN 0.409 nan 8.370 nan 0.000 0.487 82 Y N 2.011 121.563 120.300 -1.246 0.000 2.537 82 Y HA 0.069 4.613 4.550 -0.011 0.000 0.303 82 Y C 2.175 177.767 175.900 -0.513 0.000 1.176 82 Y CA -0.329 57.111 58.100 -1.100 0.000 1.273 82 Y CB 0.315 37.844 38.460 -1.552 0.000 1.110 82 Y HN 0.295 nan 8.280 nan 0.000 0.518 83 S N -0.145 115.524 115.700 -0.051 0.000 2.345 83 S HA -0.167 4.297 4.470 -0.010 0.000 0.220 83 S C 1.315 175.967 174.600 0.087 0.000 1.031 83 S CA 1.356 59.686 58.200 0.217 0.000 0.996 83 S CB -0.175 63.174 63.200 0.249 0.000 0.882 83 S HN 0.490 nan 8.310 nan 0.000 0.445 84 D N 1.697 122.095 120.400 -0.004 0.000 2.411 84 D HA 0.006 4.640 4.640 -0.010 0.000 0.226 84 D C 0.850 177.137 176.300 -0.022 0.000 0.988 84 D CA 0.760 54.750 54.000 -0.017 0.000 0.938 84 D CB -0.045 40.721 40.800 -0.056 0.000 0.883 84 D HN 0.546 nan 8.370 nan 0.000 0.525 93 I N 3.686 124.309 120.570 0.088 0.000 2.468 93 I HA 0.364 4.528 4.170 -0.010 0.000 0.285 93 I C -0.607 175.534 176.117 0.041 0.000 1.039 93 I CA -0.689 60.642 61.300 0.052 0.000 1.074 93 I CB 1.910 39.963 38.000 0.089 0.000 1.228 93 I HN 0.334 nan 8.210 nan 0.000 0.436 94 K N 6.378 126.762 120.400 -0.026 0.000 2.213 94 K HA 0.536 4.850 4.320 -0.010 0.000 0.270 94 K C -1.415 175.062 176.600 -0.206 0.000 1.002 94 K CA -0.736 55.516 56.287 -0.059 0.000 0.868 94 K CB 1.573 34.082 32.500 0.016 0.000 1.093 94 K HN 0.298 nan 8.250 nan 0.000 0.454 95 Y N 1.103 121.254 120.300 -0.248 0.000 2.419 95 Y HA 0.402 4.946 4.550 -0.010 0.000 0.328 95 Y C -0.306 175.323 175.900 -0.453 0.000 1.162 95 Y CA -0.829 57.180 58.100 -0.151 0.000 1.174 95 Y CB 1.136 39.531 38.460 -0.109 0.000 1.228 95 Y HN 0.399 nan 8.280 nan 0.000 0.473 96 F N 1.447 121.561 119.950 0.274 0.000 3.090 96 F HA 0.405 4.926 4.527 -0.010 0.000 0.381 96 F C -0.521 175.433 175.800 0.257 0.000 1.231 96 F CA -1.084 57.058 58.000 0.237 0.000 1.177 96 F CB 0.942 40.090 39.000 0.246 0.000 1.598 96 F HN 0.172 nan 8.300 nan 0.000 0.589 97 K N 1.330 121.873 120.400 0.239 0.000 2.123 97 K HA 0.852 5.166 4.320 -0.010 0.000 0.259 97 K C -0.259 176.265 176.600 -0.126 0.000 0.960 97 K CA -0.420 55.917 56.287 0.083 0.000 0.872 97 K CB 1.677 34.210 32.500 0.055 0.000 1.079 97 K HN 0.685 nan 8.250 nan 0.000 0.440 98 D N 0.669 120.834 120.400 -0.392 0.000 2.652 98 D HA 0.410 5.044 4.640 -0.010 0.000 0.285 98 D C 0.906 176.989 176.300 -0.361 0.000 1.173 98 D CA 0.030 53.730 54.000 -0.499 0.000 0.981 98 D CB 0.513 40.692 40.800 -1.036 0.000 1.440 98 D HN 0.463 nan 8.370 nan 0.000 0.485 99 E N -1.064 118.950 120.200 -0.311 0.000 2.045 99 E HA -0.242 4.102 4.350 -0.010 0.000 0.212 99 E C 1.472 177.827 176.600 -0.408 0.000 1.039 99 E CA 2.648 58.814 56.400 -0.390 0.000 0.860 99 E CB -1.242 28.140 29.700 -0.531 0.000 0.776 99 E HN 0.791 nan 8.360 nan 0.000 0.467 100 H N -1.750 117.344 119.070 0.040 0.000 2.529 100 H HA 0.409 4.959 4.556 -0.010 0.000 0.277 100 H C -0.279 175.289 175.328 0.401 0.000 1.004 100 H CA 0.338 56.519 56.048 0.222 0.000 1.167 100 H CB -0.004 29.932 29.762 0.290 0.000 1.445 100 H HN 0.677 nan 8.280 nan 0.000 0.554 101 Y N -2.087 118.415 120.300 0.337 0.000 2.597 101 Y HA 0.699 5.243 4.550 -0.010 0.000 0.340 101 Y C -1.038 174.999 175.900 0.229 0.000 1.097 101 Y CA -1.960 56.315 58.100 0.292 0.000 1.037 101 Y CB 1.400 40.090 38.460 0.383 0.000 1.305 101 Y HN -0.152 nan 8.280 nan 0.000 0.463 102 S N 1.963 117.976 115.700 0.522 0.000 2.575 102 S HA 0.842 5.306 4.470 -0.010 0.000 0.278 102 S C -2.119 172.794 174.600 0.522 0.000 1.139 102 S CA -0.442 58.058 58.200 0.500 0.000 0.954 102 S CB 1.155 64.638 63.200 0.471 0.000 1.054 102 S HN 0.786 nan 8.310 nan 0.000 0.483 103 V N 3.411 123.664 119.914 0.566 0.000 2.962 103 V HA 0.896 5.010 4.120 -0.010 0.000 0.313 103 V C -0.554 175.780 176.094 0.401 0.000 1.099 103 V CA -0.626 61.895 62.300 0.369 0.000 0.971 103 V CB 2.261 34.306 31.823 0.371 0.000 1.028 103 V HN 1.014 nan 8.190 nan 0.000 0.430 104 S N 2.075 117.857 115.700 0.138 0.000 2.572 104 S HA 0.532 4.996 4.470 -0.010 0.000 0.274 104 S C -1.093 173.467 174.600 -0.066 0.000 1.150 104 S CA -0.639 57.518 58.200 -0.072 0.000 0.944 104 S CB 1.371 64.357 63.200 -0.358 0.000 1.071 104 S HN 1.001 nan 8.310 nan 0.000 0.479 105 C N 5.384 124.692 119.300 0.014 0.000 2.329 105 C HA 0.940 5.394 4.460 -0.010 0.000 0.329 105 C C -1.043 173.998 174.990 0.086 0.000 1.275 105 C CA 0.175 59.217 59.018 0.039 0.000 1.726 105 C CB 0.604 28.402 27.740 0.097 0.000 2.291 105 C HN 1.044 nan 8.230 nan 0.000 0.514 106 Q N 4.073 123.958 119.800 0.141 0.000 2.578 106 Q HA 0.326 4.660 4.340 -0.010 0.000 0.284 106 Q C -1.550 174.501 176.000 0.085 0.000 0.960 106 Q CA -0.476 55.413 55.803 0.144 0.000 0.809 106 Q CB 0.649 29.410 28.738 0.040 0.000 1.462 106 Q HN 0.788 nan 8.270 nan 0.000 0.392 107 N N -0.097 118.538 118.700 -0.108 0.000 2.381 107 N HA 0.269 5.003 4.740 -0.010 0.000 0.241 107 N C 1.393 176.817 175.510 -0.142 0.000 1.279 107 N CA 1.089 53.936 53.050 -0.338 0.000 0.896 107 N CB 0.443 38.702 38.487 -0.379 0.000 1.118 107 N HN 0.819 nan 8.380 nan 0.000 0.438 108 G N -0.043 108.680 108.800 -0.129 0.000 2.446 108 G HA2 -0.327 3.627 3.960 -0.010 0.000 0.217 108 G HA3 -0.327 3.627 3.960 -0.010 0.000 0.217 108 G C 1.543 176.415 174.900 -0.046 0.000 1.168 108 G CA 1.301 46.366 45.100 -0.058 0.000 0.771 108 G HN 0.624 nan 8.290 nan 0.000 0.551 109 S N 0.304 115.963 115.700 -0.068 0.000 2.370 109 S HA -0.137 4.327 4.470 -0.010 0.000 0.226 109 S C 2.273 176.861 174.600 -0.020 0.000 1.033 109 S CA 1.604 59.776 58.200 -0.047 0.000 1.011 109 S CB -0.609 62.555 63.200 -0.059 0.000 0.852 109 S HN 0.131 nan 8.310 nan 0.000 0.457 110 V N 1.725 121.625 119.914 -0.023 0.000 2.358 110 V HA -0.077 4.037 4.120 -0.010 0.000 0.246 110 V C 2.492 178.613 176.094 0.044 0.000 1.047 110 V CA 1.656 63.961 62.300 0.008 0.000 1.035 110 V CB -0.911 30.914 31.823 0.003 0.000 0.658 110 V HN 0.466 nan 8.190 nan 0.000 0.452 111 L N 1.427 122.680 121.223 0.051 0.000 2.017 111 L HA -0.136 4.198 4.340 -0.010 0.000 0.208 111 L C 2.595 179.590 176.870 0.208 0.000 1.073 111 L CA 2.874 57.793 54.840 0.131 0.000 0.745 111 L CB -1.012 41.122 42.059 0.125 0.000 0.894 111 L HN 0.317 nan 8.230 nan 0.000 0.432 112 K N -1.361 119.097 120.400 0.097 0.000 2.211 112 K HA -0.018 4.296 4.320 -0.010 0.000 0.203 112 K C 2.057 178.705 176.600 0.080 0.000 1.050 112 K CA 1.574 57.889 56.287 0.047 0.000 0.945 112 K CB -1.275 31.200 32.500 -0.043 0.000 0.732 112 K HN 0.566 nan 8.250 nan 0.000 0.451 113 S N 0.200 115.941 115.700 0.069 0.000 2.453 113 S HA 0.033 4.497 4.470 -0.010 0.000 0.231 113 S C 0.760 175.409 174.600 0.083 0.000 1.005 113 S CA 1.187 59.422 58.200 0.059 0.000 0.949 113 S CB 0.138 63.359 63.200 0.035 0.000 0.774 113 S HN 0.570 nan 8.310 nan 0.000 0.510 114 K N -0.374 120.096 120.400 0.117 0.000 3.054 114 K HA 0.386 4.700 4.320 -0.010 0.000 0.203 114 K C 0.156 176.841 176.600 0.142 0.000 1.126 114 K CA -0.247 56.107 56.287 0.111 0.000 1.023 114 K CB -0.215 32.333 32.500 0.080 0.000 0.722 114 K HN 0.020 nan 8.250 nan 0.000 0.441 115 F N 1.664 121.633 119.950 0.032 0.000 2.043 115 F HA -0.317 4.204 4.527 -0.010 0.000 0.297 115 F C 2.038 177.874 175.800 0.061 0.000 1.118 115 F CA 2.334 60.356 58.000 0.037 0.000 1.202 115 F CB -0.256 38.762 39.000 0.031 0.000 0.965 115 F HN 0.227 nan 8.300 nan 0.000 0.482 116 A N -0.380 122.488 122.820 0.080 0.000 1.873 116 A HA -0.220 4.094 4.320 -0.010 0.000 0.215 116 A C 2.308 179.889 177.584 -0.005 0.000 1.186 116 A CA 1.816 53.860 52.037 0.010 0.000 0.616 116 A CB -0.874 18.179 19.000 0.087 0.000 0.823 116 A HN 0.464 nan 8.150 nan 0.000 0.442 117 K N -0.097 120.319 120.400 0.026 0.000 2.009 117 K HA -0.155 4.159 4.320 -0.010 0.000 0.210 117 K C 1.884 178.502 176.600 0.029 0.000 1.049 117 K CA 1.908 58.212 56.287 0.027 0.000 0.929 117 K CB -0.399 32.124 32.500 0.038 0.000 0.714 117 K HN 0.474 nan 8.250 nan 0.000 0.440 118 I N 0.973 121.562 120.570 0.032 0.000 2.163 118 I HA -0.312 3.852 4.170 -0.010 0.000 0.243 118 I C 2.307 178.489 176.117 0.108 0.000 1.085 118 I CA 0.909 62.256 61.300 0.080 0.000 1.347 118 I CB -0.257 37.772 38.000 0.048 0.000 1.044 118 I HN 0.192 nan 8.210 nan 0.000 0.408 119 L N 1.150 122.340 121.223 -0.056 0.000 2.056 119 L HA -0.203 4.131 4.340 -0.010 0.000 0.207 119 L C 2.945 179.884 176.870 0.115 0.000 1.078 119 L CA 2.414 57.233 54.840 -0.035 0.000 0.749 119 L CB -1.315 40.565 42.059 -0.299 0.000 0.901 119 L HN 0.200 nan 8.230 nan 0.000 0.433 120 K N -0.990 119.447 120.400 0.061 0.000 2.074 120 K HA -0.223 4.091 4.320 -0.010 0.000 0.209 120 K C 2.425 179.060 176.600 0.059 0.000 1.048 120 K CA 1.803 58.128 56.287 0.064 0.000 0.926 120 K CB -1.636 30.883 32.500 0.030 0.000 0.713 120 K HN 0.384 nan 8.250 nan 0.000 0.444 121 S N 0.147 115.867 115.700 0.033 0.000 2.420 121 S HA -0.197 4.267 4.470 -0.010 0.000 0.237 121 S C 1.477 176.015 174.600 -0.103 0.000 1.023 121 S CA 1.692 59.858 58.200 -0.056 0.000 0.991 121 S CB -0.462 62.694 63.200 -0.072 0.000 0.792 121 S HN 0.817 nan 8.310 nan 0.000 0.488 122 H N 0.717 119.850 119.070 0.104 0.000 2.519 122 H HA 0.340 4.890 4.556 -0.010 0.000 0.289 122 H C 0.728 176.121 175.328 0.109 0.000 1.040 122 H CA 0.728 56.846 56.048 0.117 0.000 1.165 122 H CB -0.323 29.495 29.762 0.094 0.000 1.462 122 H HN 0.501 nan 8.280 nan 0.000 0.555 123 D N 0.140 120.636 120.400 0.160 0.000 2.718 123 D HA -0.256 4.378 4.640 -0.010 0.000 0.242 123 D C -0.539 175.868 176.300 0.178 0.000 1.123 123 D CA 0.667 54.741 54.000 0.124 0.000 0.690 123 D CB -2.723 38.132 40.800 0.092 0.000 1.059 123 D HN 0.584 nan 8.370 nan 0.000 0.429 124 Y N -0.132 120.194 120.300 0.042 0.000 2.488 124 Y HA 0.511 5.055 4.550 -0.010 0.000 0.330 124 Y C 1.193 177.097 175.900 0.007 0.000 1.013 124 Y CA 0.153 58.264 58.100 0.018 0.000 1.304 124 Y CB 1.856 40.302 38.460 -0.022 0.000 1.098 124 Y HN 0.132 nan 8.280 nan 0.000 0.498 125 T N 1.568 116.048 114.554 -0.124 0.000 3.043 125 T HA 0.048 4.392 4.350 -0.010 0.000 0.272 125 T C -0.212 174.429 174.700 -0.098 0.000 0.990 125 T CA -0.253 61.810 62.100 -0.062 0.000 0.897 125 T CB -0.117 68.739 68.868 -0.020 0.000 1.111 125 T HN 0.608 nan 8.240 nan 0.000 0.529 126 D N 2.210 122.476 120.400 -0.223 0.000 2.479 126 D HA 0.283 4.917 4.640 -0.010 0.000 0.257 126 D C 1.507 177.787 176.300 -0.033 0.000 1.230 126 D CA 0.395 54.315 54.000 -0.134 0.000 0.912 126 D CB 0.603 41.291 40.800 -0.187 0.000 1.130 126 D HN 0.260 nan 8.370 nan 0.000 0.515 127 K N 3.497 123.901 120.400 0.007 0.000 2.063 127 K HA -0.220 4.094 4.320 -0.010 0.000 0.208 127 K C 2.293 178.938 176.600 0.074 0.000 1.048 127 K CA 2.287 58.604 56.287 0.049 0.000 0.928 127 K CB -1.419 31.102 32.500 0.036 0.000 0.713 127 K HN 0.578 nan 8.250 nan 0.000 0.442 128 K N 0.842 121.276 120.400 0.056 0.000 2.057 128 K HA -0.056 4.258 4.320 -0.010 0.000 0.207 128 K C 2.613 179.278 176.600 0.107 0.000 1.049 128 K CA 1.994 58.320 56.287 0.065 0.000 0.931 128 K CB -1.131 31.396 32.500 0.046 0.000 0.714 128 K HN 0.523 nan 8.250 nan 0.000 0.440 129 S N 0.603 116.388 115.700 0.141 0.000 2.368 129 S HA -0.046 4.418 4.470 -0.010 0.000 0.225 129 S C 2.073 176.948 174.600 0.459 0.000 1.030 129 S CA 1.385 59.754 58.200 0.282 0.000 0.999 129 S CB -0.352 63.046 63.200 0.330 0.000 0.844 129 S HN 0.501 nan 8.310 nan 0.000 0.459 130 I N 1.897 122.709 120.570 0.402 0.000 2.286 130 I HA -0.191 3.973 4.170 -0.010 0.000 0.248 130 I C 3.041 179.403 176.117 0.408 0.000 1.115 130 I CA 1.621 63.203 61.300 0.471 0.000 1.392 130 I CB -0.866 37.317 38.000 0.306 0.000 1.065 130 I HN 0.419 nan 8.210 nan 0.000 0.418 131 E N 1.347 121.682 120.200 0.226 0.000 2.072 131 E HA -0.151 4.193 4.350 -0.010 0.000 0.191 131 E C 2.323 178.937 176.600 0.023 0.000 0.985 131 E CA 1.415 57.878 56.400 0.105 0.000 0.801 131 E CB -0.795 28.936 29.700 0.052 0.000 0.750 131 E HN 0.601 nan 8.360 nan 0.000 0.452 132 A N -0.279 122.563 122.820 0.036 0.000 1.858 132 A HA -0.054 4.260 4.320 -0.010 0.000 0.216 132 A C 2.312 179.824 177.584 -0.121 0.000 1.190 132 A CA 1.684 53.666 52.037 -0.092 0.000 0.617 132 A CB -0.807 18.165 19.000 -0.048 0.000 0.827 132 A HN 0.597 nan 8.150 nan 0.000 0.443 133 Y N -0.375 120.006 120.300 0.135 0.000 2.274 133 Y HA -0.177 4.367 4.550 -0.010 0.000 0.290 133 Y C 2.461 178.310 175.900 -0.084 0.000 1.145 133 Y CA 1.697 59.874 58.100 0.128 0.000 1.203 133 Y CB -0.154 38.492 38.460 0.310 0.000 0.984 133 Y HN 0.532 nan 8.280 nan 0.000 0.533 134 E N 0.574 120.764 120.200 -0.016 0.000 2.204 134 E HA -0.204 4.140 4.350 -0.010 0.000 0.194 134 E C 2.161 178.611 176.600 -0.250 0.000 0.989 134 E CA 1.060 57.260 56.400 -0.334 0.000 0.824 134 E CB 0.032 29.603 29.700 -0.214 0.000 0.756 134 E HN 0.384 nan 8.360 nan 0.000 0.477 135 K N -0.794 119.446 120.400 -0.267 0.000 2.099 135 K HA -0.070 4.244 4.320 -0.010 0.000 0.203 135 K C 1.329 177.713 176.600 -0.360 0.000 1.047 135 K CA 0.978 57.021 56.287 -0.407 0.000 0.963 135 K CB 0.020 32.100 32.500 -0.700 0.000 0.759 135 K HN 0.218 nan 8.250 nan 0.000 0.451 136 Y N -1.030 119.248 120.300 -0.038 0.000 2.497 136 Y HA 0.059 4.604 4.550 -0.009 0.000 0.265 136 Y C 2.164 178.065 175.900 0.002 0.000 1.111 136 Y CA -0.622 57.466 58.100 -0.020 0.000 1.288 136 Y CB 0.378 38.816 38.460 -0.036 0.000 1.082 136 Y HN 0.148 nan 8.280 nan 0.000 0.536 137 C N -0.961 118.414 119.300 0.126 0.000 2.742 137 C HA 0.036 4.490 4.460 -0.010 0.000 0.284 137 C C 2.542 177.561 174.990 0.048 0.000 1.481 137 C CA -0.098 59.002 59.018 0.136 0.000 1.809 137 C CB -0.938 26.973 27.740 0.284 0.000 1.991 137 C HN 0.493 nan 8.230 nan 0.000 0.660 138 L N 2.362 123.555 121.223 -0.051 0.000 2.123 138 L HA -0.161 4.173 4.340 -0.010 0.000 0.217 138 L C -1.048 175.769 176.870 -0.087 0.000 1.081 138 L CA 2.542 57.289 54.840 -0.155 0.000 0.772 138 L CB -1.662 40.144 42.059 -0.422 0.000 0.890 138 L HN 0.259 nan 8.230 nan 0.000 0.437 139 P HA -0.129 nan 4.420 nan 0.000 0.219 139 P C 1.334 178.638 177.300 0.006 0.000 1.150 139 P CA 1.171 64.256 63.100 -0.025 0.000 0.814 139 P CB -0.019 31.676 31.700 -0.008 0.000 0.787 140 K N -0.695 119.720 120.400 0.025 0.000 2.365 140 K HA 0.098 4.412 4.320 -0.010 0.000 0.199 140 K C 1.535 178.162 176.600 0.045 0.000 1.045 140 K CA 0.788 57.099 56.287 0.039 0.000 0.962 140 K CB -0.348 32.180 32.500 0.048 0.000 0.759 140 K HN 0.295 nan 8.250 nan 0.000 0.469 141 L N 0.277 121.519 121.223 0.031 0.000 2.640 141 L HA 0.144 4.478 4.340 -0.010 0.000 0.230 141 L C 0.030 176.921 176.870 0.035 0.000 1.123 141 L CA -0.135 54.724 54.840 0.033 0.000 0.900 141 L CB 0.737 42.803 42.059 0.011 0.000 1.146 141 L HN -0.300 nan 8.230 nan 0.000 0.484 142 V N 0.304 120.230 119.914 0.021 0.000 2.407 142 V HA 0.551 4.665 4.120 -0.010 0.000 0.291 142 V C -0.391 175.711 176.094 0.014 0.000 1.018 142 V CA -0.484 61.821 62.300 0.007 0.000 0.842 142 V CB 1.265 33.070 31.823 -0.029 0.000 0.996 142 V HN 0.220 nan 8.190 nan 0.000 0.426 143 D N 2.503 122.911 120.400 0.013 0.000 2.481 143 D HA 0.683 5.317 4.640 -0.010 0.000 0.244 143 D C 0.608 176.867 176.300 -0.067 0.000 1.057 143 D CA 0.350 54.345 54.000 -0.009 0.000 0.848 143 D CB 1.970 42.786 40.800 0.027 0.000 1.388 143 D HN 0.689 nan 8.370 nan 0.000 0.475 144 E N -0.567 119.595 120.200 -0.062 0.000 2.014 144 E HA 0.070 4.414 4.350 -0.010 0.000 0.190 144 E C 2.613 179.148 176.600 -0.108 0.000 0.980 144 E CA 2.475 58.829 56.400 -0.076 0.000 0.807 144 E CB -1.302 28.367 29.700 -0.052 0.000 0.770 144 E HN 0.983 nan 8.360 nan 0.000 0.451 145 R N 1.078 121.518 120.500 -0.100 0.000 2.159 145 R HA -0.141 4.193 4.340 -0.010 0.000 0.249 145 R C 1.237 177.422 176.300 -0.192 0.000 1.136 145 R CA 1.914 57.943 56.100 -0.118 0.000 0.951 145 R CB -1.348 28.897 30.300 -0.093 0.000 0.876 145 R HN 0.593 nan 8.270 nan 0.000 0.440 146 N N 0.436 118.947 118.700 -0.315 0.000 2.354 146 N HA 0.159 4.893 4.740 -0.010 0.000 0.287 146 N C -1.670 173.530 175.510 -0.517 0.000 1.016 146 N CA -0.542 52.179 53.050 -0.548 0.000 0.871 146 N CB 1.779 39.603 38.487 -1.105 0.000 1.299 146 N HN 0.314 nan 8.380 nan 0.000 0.482 147 D N 2.370 122.554 120.400 -0.360 0.000 3.057 147 D HA 0.077 4.711 4.640 -0.010 0.000 0.246 147 D C -0.151 176.006 176.300 -0.239 0.000 1.238 147 D CA -0.246 53.603 54.000 -0.251 0.000 0.949 147 D CB -0.511 40.166 40.800 -0.205 0.000 1.086 147 D HN 0.386 nan 8.370 nan 0.000 0.487 148 Y N 0.364 120.595 120.300 -0.115 0.000 2.812 148 Y HA -0.110 4.434 4.550 -0.010 0.000 0.348 148 Y C 0.855 176.659 175.900 -0.160 0.000 1.274 148 Y CA -0.146 57.904 58.100 -0.083 0.000 1.489 148 Y CB 0.406 38.855 38.460 -0.018 0.000 1.348 148 Y HN 0.167 nan 8.280 nan 0.000 0.646 149 Y N 0.206 120.585 120.300 0.131 0.000 2.298 149 Y HA 0.417 4.961 4.550 -0.010 0.000 0.329 149 Y C 0.001 175.855 175.900 -0.076 0.000 1.293 149 Y CA -0.485 57.616 58.100 0.001 0.000 1.388 149 Y CB 0.776 39.215 38.460 -0.035 0.000 1.309 149 Y HN 0.124 nan 8.280 nan 0.000 0.544 150 V N 1.267 121.199 119.914 0.031 0.000 2.709 150 V HA 0.697 4.811 4.120 -0.010 0.000 0.308 150 V C -0.749 175.158 176.094 -0.312 0.000 1.062 150 V CA -1.214 60.991 62.300 -0.159 0.000 0.901 150 V CB 1.762 33.517 31.823 -0.113 0.000 1.003 150 V HN 0.833 nan 8.190 nan 0.000 0.425 151 A N 4.044 126.447 122.820 -0.695 0.000 2.260 151 A HA 0.770 5.084 4.320 -0.010 0.000 0.314 151 A C -0.689 176.438 177.584 -0.762 0.000 1.257 151 A CA -0.429 51.078 52.037 -0.883 0.000 0.871 151 A CB 0.979 18.941 19.000 -1.730 0.000 1.166 151 A HN 0.688 nan 8.150 nan 0.000 0.522 152 V N 2.980 122.608 119.914 -0.477 0.000 2.328 152 V HA 0.262 4.376 4.120 -0.010 0.000 0.278 152 V C -0.358 175.471 176.094 -0.441 0.000 1.021 152 V CA -0.427 61.600 62.300 -0.455 0.000 0.838 152 V CB 0.592 32.154 31.823 -0.436 0.000 0.999 152 V HN 0.977 nan 8.190 nan 0.000 0.447 153 C N 5.095 124.173 119.300 -0.369 0.000 2.351 153 C HA 0.718 5.172 4.460 -0.010 0.000 0.326 153 C C 0.174 175.016 174.990 -0.247 0.000 1.272 153 C CA -0.908 57.986 59.018 -0.207 0.000 1.650 153 C CB 1.174 28.876 27.740 -0.063 0.000 2.257 153 C HN 0.581 nan 8.230 nan 0.000 0.505 154 V N 4.710 124.538 119.914 -0.144 0.000 2.378 154 V HA 0.359 4.473 4.120 -0.010 0.000 0.288 154 V C -0.522 175.608 176.094 0.060 0.000 1.016 154 V CA -0.295 61.954 62.300 -0.084 0.000 0.840 154 V CB 1.215 33.020 31.823 -0.031 0.000 0.994 154 V HN 0.617 nan 8.190 nan 0.000 0.431 155 L N 6.227 127.453 121.223 0.005 0.000 2.276 155 L HA 0.509 4.843 4.340 -0.010 0.000 0.286 155 L C 0.305 177.250 176.870 0.125 0.000 1.061 155 L CA 0.079 54.917 54.840 -0.002 0.000 0.807 155 L CB 1.071 42.988 42.059 -0.236 0.000 1.177 155 L HN 0.560 nan 8.230 nan 0.000 0.429 156 K N 4.045 124.589 120.400 0.239 0.000 2.185 156 K HA 0.561 4.875 4.320 -0.010 0.000 0.240 156 K C -2.436 174.334 176.600 0.284 0.000 0.983 156 K CA -1.853 54.581 56.287 0.245 0.000 0.873 156 K CB 0.711 33.355 32.500 0.240 0.000 1.118 156 K HN 0.260 nan 8.250 nan 0.000 0.441 157 P HA -0.031 nan 4.420 nan 0.000 0.263 157 P C 0.360 177.812 177.300 0.253 0.000 1.195 157 P CA 0.995 64.213 63.100 0.197 0.000 0.762 157 P CB 0.519 32.305 31.700 0.143 0.000 0.799 158 G N 2.680 111.554 108.800 0.124 0.000 2.284 158 G HA2 -0.305 3.649 3.960 -0.010 0.000 0.201 158 G HA3 -0.305 3.649 3.960 -0.010 0.000 0.201 158 G C 0.845 175.433 174.900 -0.520 0.000 0.998 158 G CA -0.057 44.961 45.100 -0.137 0.000 0.651 158 G HN 0.490 nan 8.290 nan 0.000 0.489 159 F N 2.745 122.544 119.950 -0.252 0.000 2.250 159 F HA 0.006 4.527 4.527 -0.010 0.000 0.301 159 F C 2.433 178.170 175.800 -0.105 0.000 1.077 159 F CA 2.365 60.296 58.000 -0.114 0.000 1.348 159 F CB 0.163 39.226 39.000 0.106 0.000 1.040 159 F HN 0.408 nan 8.300 nan 0.000 0.509 160 E N -0.255 120.019 120.200 0.124 0.000 2.409 160 E HA -0.106 4.238 4.350 -0.010 0.000 0.198 160 E C -0.064 176.512 176.600 -0.039 0.000 1.024 160 E CA 0.610 57.059 56.400 0.082 0.000 0.861 160 E CB -0.786 28.968 29.700 0.089 0.000 0.788 160 E HN 0.466 nan 8.360 nan 0.000 0.521 161 N N 0.467 119.078 118.700 -0.148 0.000 2.498 161 N HA 0.493 5.227 4.740 -0.010 0.000 0.287 161 N C 0.013 175.430 175.510 -0.156 0.000 1.097 161 N CA 0.164 53.132 53.050 -0.137 0.000 0.973 161 N CB 1.462 39.866 38.487 -0.139 0.000 1.153 161 N HN 0.318 nan 8.380 nan 0.000 0.472 162 G N 0.126 108.871 108.800 -0.093 0.000 2.582 162 G HA2 -0.193 3.761 3.960 -0.010 0.000 0.222 162 G HA3 -0.193 3.761 3.960 -0.010 0.000 0.222 162 G C -0.431 174.426 174.900 -0.071 0.000 1.311 162 G CA -0.681 44.370 45.100 -0.081 0.000 0.915 162 G HN 0.438 nan 8.290 nan 0.000 0.528 163 S N 0.593 116.256 115.700 -0.063 0.000 2.711 163 S HA 0.316 4.780 4.470 -0.010 0.000 0.247 163 S C 0.364 174.932 174.600 -0.053 0.000 1.079 163 S CA -0.224 57.949 58.200 -0.045 0.000 1.050 163 S CB 0.161 63.345 63.200 -0.027 0.000 0.885 163 S HN 0.516 nan 8.310 nan 0.000 0.498 164 N N 2.009 120.649 118.700 -0.100 0.000 2.699 164 N HA 0.268 5.002 4.740 -0.010 0.000 0.317 164 N C -0.486 174.914 175.510 -0.182 0.000 1.661 164 N CA -0.086 52.894 53.050 -0.116 0.000 0.979 164 N CB 0.816 39.230 38.487 -0.123 0.000 1.329 164 N HN 0.129 nan 8.380 nan 0.000 0.497 165 Q N -0.112 119.655 119.800 -0.055 0.000 2.735 165 Q HA 0.366 4.700 4.340 -0.010 0.000 0.380 165 Q C -0.829 175.307 176.000 0.227 0.000 1.060 165 Q CA -0.069 55.829 55.803 0.157 0.000 1.025 165 Q CB 0.811 29.689 28.738 0.234 0.000 1.350 165 Q HN 0.004 nan 8.270 nan 0.000 0.424 166 V N 1.029 121.033 119.914 0.150 0.000 2.612 166 V HA 0.390 4.504 4.120 -0.010 0.000 0.301 166 V C -0.714 175.428 176.094 0.081 0.000 1.059 166 V CA -0.686 61.683 62.300 0.116 0.000 0.886 166 V CB 1.876 33.729 31.823 0.051 0.000 1.007 166 V HN 0.373 nan 8.190 nan 0.000 0.426 167 L N 3.315 124.587 121.223 0.082 0.000 2.322 167 L HA 0.679 5.013 4.340 -0.010 0.000 0.279 167 L C 0.250 177.013 176.870 -0.179 0.000 1.036 167 L CA -0.136 54.618 54.840 -0.142 0.000 0.807 167 L CB 1.974 43.910 42.059 -0.205 0.000 1.226 167 L HN 0.664 nan 8.230 nan 0.000 0.433 168 S N 2.734 118.206 115.700 -0.381 0.000 2.552 168 S HA 0.643 5.107 4.470 -0.010 0.000 0.314 168 S C -1.039 173.314 174.600 -0.412 0.000 1.099 168 S CA -0.483 57.590 58.200 -0.212 0.000 1.070 168 S CB 0.408 63.548 63.200 -0.101 0.000 0.998 168 S HN 0.311 nan 8.310 nan 0.000 0.474 169 F N 2.846 122.810 119.950 0.025 0.000 2.402 169 F HA 0.422 4.943 4.527 -0.010 0.000 0.355 169 F C 0.567 176.433 175.800 0.110 0.000 1.123 169 F CA -0.662 57.343 58.000 0.008 0.000 1.021 169 F CB 1.457 40.467 39.000 0.017 0.000 1.160 169 F HN 0.537 nan 8.300 nan 0.000 0.451 170 E N 4.674 124.974 120.200 0.168 0.000 2.130 170 E HA 0.301 4.645 4.350 -0.010 0.000 0.284 170 E C -1.423 175.303 176.600 0.210 0.000 1.018 170 E CA -0.431 56.051 56.400 0.138 0.000 0.817 170 E CB 0.884 30.611 29.700 0.045 0.000 1.078 170 E HN 0.613 nan 8.360 nan 0.000 0.396 171 Y N 1.167 121.477 120.300 0.016 0.000 2.689 171 Y HA 0.488 5.032 4.550 -0.010 0.000 0.333 171 Y C -1.501 174.392 175.900 -0.011 0.000 1.190 171 Y CA -1.555 56.538 58.100 -0.011 0.000 1.063 171 Y CB 0.942 39.384 38.460 -0.030 0.000 1.294 171 Y HN 0.238 nan 8.280 nan 0.000 0.466 172 N N 2.404 121.149 118.700 0.074 0.000 2.564 172 N HA 0.438 5.172 4.740 -0.010 0.000 0.248 172 N C -3.049 172.504 175.510 0.072 0.000 0.986 172 N CA -1.703 51.333 53.050 -0.023 0.000 0.921 172 N CB 1.458 39.949 38.487 0.005 0.000 1.136 172 N HN 0.320 nan 8.380 nan 0.000 0.509 173 P HA -0.035 nan 4.420 nan 0.000 0.264 173 P C -0.603 176.768 177.300 0.119 0.000 1.179 173 P CA 0.252 63.439 63.100 0.145 0.000 0.763 173 P CB 0.643 32.376 31.700 0.055 0.000 0.806 174 I N 2.102 122.770 120.570 0.163 0.000 2.377 174 I HA 0.330 4.494 4.170 -0.010 0.000 0.293 174 I C 1.451 177.651 176.117 0.138 0.000 0.987 174 I CA -0.281 61.111 61.300 0.153 0.000 1.185 174 I CB 0.217 38.348 38.000 0.219 0.000 1.341 174 I HN 0.720 nan 8.210 nan 0.000 0.455 175 G N 5.961 114.821 108.800 0.100 0.000 2.179 175 G HA2 -0.308 3.646 3.960 -0.010 0.000 0.257 175 G HA3 -0.308 3.646 3.960 -0.010 0.000 0.257 175 G C 0.569 175.513 174.900 0.073 0.000 1.010 175 G CA 0.308 45.458 45.100 0.084 0.000 0.736 175 G HN 0.776 nan 8.290 nan 0.000 0.513 176 N N -1.553 117.185 118.700 0.064 0.000 2.725 176 N HA -0.153 4.581 4.740 -0.010 0.000 0.249 176 N C 0.152 175.695 175.510 0.054 0.000 1.103 176 N CA 1.927 55.006 53.050 0.049 0.000 0.707 176 N CB -0.346 38.163 38.487 0.036 0.000 1.043 176 N HN 0.641 nan 8.380 nan 0.000 0.553 177 K N 0.356 120.804 120.400 0.078 0.000 2.208 177 K HA 0.690 5.004 4.320 -0.010 0.000 0.247 177 K C 0.100 176.747 176.600 0.077 0.000 0.953 177 K CA -0.675 55.656 56.287 0.073 0.000 0.837 177 K CB 2.552 35.116 32.500 0.107 0.000 1.131 177 K HN -0.106 nan 8.250 nan 0.000 0.431 178 V N 2.808 122.746 119.914 0.040 0.000 2.709 178 V HA 0.500 4.614 4.120 -0.010 0.000 0.308 178 V C -0.252 175.821 176.094 -0.035 0.000 1.062 178 V CA -0.891 61.438 62.300 0.049 0.000 0.901 178 V CB 2.082 33.936 31.823 0.051 0.000 1.003 178 V HN 0.600 nan 8.190 nan 0.000 0.425 179 I N 3.710 124.238 120.570 -0.070 0.000 2.378 179 I HA 0.421 4.585 4.170 -0.010 0.000 0.291 179 I C -0.542 175.462 176.117 -0.189 0.000 0.992 179 I CA -0.792 60.407 61.300 -0.168 0.000 1.154 179 I CB 2.076 39.933 38.000 -0.239 0.000 1.315 179 I HN 0.326 nan 8.210 nan 0.000 0.448 180 V N 8.642 128.386 119.914 -0.283 0.000 2.320 180 V HA 0.204 4.318 4.120 -0.010 0.000 0.265 180 V C -1.895 173.859 176.094 -0.567 0.000 1.048 180 V CA -1.608 60.395 62.300 -0.494 0.000 0.865 180 V CB 0.602 31.991 31.823 -0.723 0.000 1.043 180 V HN 0.587 nan 8.190 nan 0.000 0.474 181 P HA 0.052 nan 4.420 nan 0.000 0.252 181 P C 0.294 177.685 177.300 0.150 0.000 1.635 181 P CA 0.612 63.667 63.100 -0.075 0.000 1.206 181 P CB -0.247 31.412 31.700 -0.069 0.000 1.911 182 F N 0.795 120.825 119.950 0.132 0.000 2.731 182 F HA 0.202 4.723 4.527 -0.009 0.000 0.298 182 F C 1.642 177.581 175.800 0.232 0.000 1.106 182 F CA -0.660 57.468 58.000 0.213 0.000 1.329 182 F CB 0.353 39.484 39.000 0.218 0.000 1.100 182 F HN 0.157 nan 8.300 nan 0.000 0.592 183 A N 1.266 124.291 122.820 0.340 0.000 2.545 183 A HA 0.026 4.340 4.320 -0.010 0.000 0.253 183 A C -0.283 177.434 177.584 0.222 0.000 1.074 183 A CA 0.264 52.420 52.037 0.198 0.000 0.760 183 A CB -0.595 18.485 19.000 0.134 0.000 1.005 183 A HN 0.436 nan 8.150 nan 0.000 0.506 184 H N 0.956 119.999 119.070 -0.045 0.000 2.500 184 H HA 0.253 4.803 4.556 -0.010 0.000 0.351 184 H C 0.443 175.738 175.328 -0.056 0.000 1.281 184 H CA -0.786 55.211 56.048 -0.085 0.000 1.368 184 H CB 0.813 30.426 29.762 -0.248 0.000 1.616 184 H HN 0.839 nan 8.280 nan 0.000 0.591 185 E N 1.504 121.786 120.200 0.136 0.000 2.392 185 E HA 0.106 4.450 4.350 -0.010 0.000 0.256 185 E C -0.275 176.420 176.600 0.158 0.000 1.145 185 E CA -0.193 56.285 56.400 0.129 0.000 0.929 185 E CB 1.037 30.798 29.700 0.101 0.000 0.998 185 E HN 0.363 nan 8.360 nan 0.000 0.442 186 I N 1.551 122.229 120.570 0.180 0.000 2.532 186 I HA 0.138 4.302 4.170 -0.010 0.000 0.292 186 I C 0.157 176.336 176.117 0.104 0.000 1.014 186 I CA -0.582 60.864 61.300 0.243 0.000 1.340 186 I CB 0.564 38.700 38.000 0.227 0.000 1.422 186 I HN 0.572 nan 8.210 nan 0.000 0.528 187 N N 2.037 120.808 118.700 0.119 0.000 2.357 187 N HA 0.265 4.999 4.740 -0.010 0.000 0.284 187 N C -0.350 175.063 175.510 -0.161 0.000 1.236 187 N CA -0.787 52.160 53.050 -0.172 0.000 0.774 187 N CB 1.115 39.493 38.487 -0.182 0.000 1.534 187 N HN 0.344 nan 8.380 nan 0.000 0.478 188 D N -0.688 119.592 120.400 -0.200 0.000 2.219 188 D HA -0.140 4.493 4.640 -0.010 0.000 0.205 188 D C 1.414 177.641 176.300 -0.122 0.000 0.970 188 D CA 1.925 55.852 54.000 -0.121 0.000 0.851 188 D CB -0.410 40.329 40.800 -0.102 0.000 0.943 188 D HN 0.833 nan 8.370 nan 0.000 0.488 189 T N -2.103 112.346 114.554 -0.175 0.000 3.007 189 T HA 0.062 4.406 4.350 -0.010 0.000 0.270 189 T C 1.820 176.396 174.700 -0.207 0.000 1.107 189 T CA 1.287 63.280 62.100 -0.178 0.000 1.118 189 T CB -0.271 68.478 68.868 -0.198 0.000 0.889 189 T HN 0.243 nan 8.240 nan 0.000 0.506 190 G N 0.903 109.541 108.800 -0.271 0.000 2.166 190 G HA2 -0.219 3.735 3.960 -0.010 0.000 0.260 190 G HA3 -0.219 3.735 3.960 -0.010 0.000 0.260 190 G C -0.104 174.542 174.900 -0.423 0.000 0.986 190 G CA 0.520 45.477 45.100 -0.238 0.000 0.683 190 G HN 0.673 nan 8.290 nan 0.000 0.527 191 L N -0.617 120.209 121.223 -0.662 0.000 2.365 191 L HA 0.737 5.071 4.340 -0.010 0.000 0.273 191 L C -0.506 175.894 176.870 -0.783 0.000 1.000 191 L CA -1.411 53.114 54.840 -0.525 0.000 0.819 191 L CB 1.739 43.656 42.059 -0.236 0.000 1.284 191 L HN 0.099 nan 8.230 nan 0.000 0.418 192 Y N 0.436 120.738 120.300 0.004 0.000 2.425 192 Y HA 0.397 4.941 4.550 -0.009 0.000 0.344 192 Y C -0.221 175.657 175.900 -0.036 0.000 0.969 192 Y CA -0.799 57.292 58.100 -0.015 0.000 1.052 192 Y CB 1.858 40.272 38.460 -0.076 0.000 1.215 192 Y HN 0.454 nan 8.280 nan 0.000 0.451 193 E N 2.498 122.762 120.200 0.107 0.000 2.174 193 E HA 0.337 4.681 4.350 -0.010 0.000 0.282 193 E C -1.614 175.039 176.600 0.088 0.000 0.992 193 E CA -0.557 55.896 56.400 0.087 0.000 0.803 193 E CB 0.792 30.507 29.700 0.025 0.000 1.090 193 E HN 0.609 nan 8.360 nan 0.000 0.396 194 Y N 2.178 122.544 120.300 0.110 0.000 2.419 194 Y HA 0.334 4.878 4.550 -0.010 0.000 0.328 194 Y C 0.031 175.932 175.900 0.002 0.000 1.162 194 Y CA -0.632 57.507 58.100 0.065 0.000 1.174 194 Y CB 1.445 39.851 38.460 -0.089 0.000 1.228 194 Y HN 0.445 nan 8.280 nan 0.000 0.473 195 D N 1.507 121.998 120.400 0.152 0.000 2.634 195 D HA 0.321 4.955 4.640 -0.010 0.000 0.236 195 D C -1.954 174.376 176.300 0.051 0.000 1.323 195 D CA 0.003 54.061 54.000 0.097 0.000 0.884 195 D CB 0.674 41.526 40.800 0.087 0.000 1.496 195 D HN 0.342 nan 8.370 nan 0.000 0.525 196 V N 2.189 122.091 119.914 -0.021 0.000 3.012 196 V HA 0.827 4.941 4.120 -0.010 0.000 0.307 196 V C -1.245 174.765 176.094 -0.140 0.000 1.166 196 V CA -0.527 61.727 62.300 -0.077 0.000 0.974 196 V CB 2.124 33.892 31.823 -0.092 0.000 1.040 196 V HN 0.223 nan 8.190 nan 0.000 0.428 197 V N 2.866 122.729 119.914 -0.085 0.000 3.001 197 V HA 1.109 5.223 4.120 -0.010 0.000 0.314 197 V C -0.144 175.968 176.094 0.029 0.000 1.099 197 V CA -0.262 61.994 62.300 -0.073 0.000 0.989 197 V CB 1.300 33.083 31.823 -0.067 0.000 1.040 197 V HN 1.934 nan 8.190 nan 0.000 0.434 198 A N 1.964 124.835 122.820 0.086 0.000 2.594 198 A HA 0.828 5.142 4.320 -0.010 0.000 0.295 198 A C -1.961 175.731 177.584 0.180 0.000 1.071 198 A CA -0.599 51.521 52.037 0.138 0.000 0.685 198 A CB 1.908 21.011 19.000 0.172 0.000 1.285 198 A HN 1.675 nan 8.150 nan 0.000 0.405 199 Y N 1.404 121.711 120.300 0.012 0.000 2.329 199 Y HA 0.607 5.150 4.550 -0.010 0.000 0.328 199 Y C -1.532 174.333 175.900 -0.058 0.000 0.992 199 Y CA -0.679 57.391 58.100 -0.050 0.000 1.151 199 Y CB 1.799 40.247 38.460 -0.019 0.000 1.150 199 Y HN 0.557 nan 8.280 nan 0.000 0.450 200 V N 6.607 126.299 119.914 -0.371 0.000 2.577 200 V HA 0.356 4.470 4.120 -0.010 0.000 0.303 200 V C -0.988 174.888 176.094 -0.363 0.000 1.042 200 V CA -0.674 61.497 62.300 -0.214 0.000 0.872 200 V CB 1.739 33.514 31.823 -0.080 0.000 0.998 200 V HN 0.831 nan 8.190 nan 0.000 0.423 201 D N 1.775 122.045 120.400 -0.216 0.000 2.340 201 D HA 0.551 5.185 4.640 -0.010 0.000 0.243 201 D C 0.072 176.345 176.300 -0.044 0.000 0.988 201 D CA -0.735 53.161 54.000 -0.173 0.000 0.959 201 D CB 1.741 42.479 40.800 -0.103 0.000 1.226 201 D HN 0.436 nan 8.370 nan 0.000 0.509 202 S N -1.787 113.902 115.700 -0.019 0.000 3.783 202 S HA 0.011 4.475 4.470 -0.010 0.000 0.360 202 S C -0.088 174.539 174.600 0.045 0.000 1.006 202 S CA 0.540 58.750 58.200 0.017 0.000 1.115 202 S CB -2.370 60.834 63.200 0.006 0.000 0.893 202 S HN 1.084 nan 8.310 nan 0.000 0.475 203 V N -1.711 118.262 119.914 0.097 0.000 3.040 203 V HA 0.768 4.882 4.120 -0.010 0.000 0.312 203 V C -0.120 176.090 176.094 0.193 0.000 1.115 203 V CA -1.064 61.309 62.300 0.120 0.000 0.998 203 V CB 2.099 33.991 31.823 0.116 0.000 1.042 203 V HN 0.391 nan 8.190 nan 0.000 0.433 204 Q N 1.294 121.140 119.800 0.075 0.000 2.241 204 Q HA 0.452 4.786 4.340 -0.010 0.000 0.254 204 Q C -1.043 174.845 176.000 -0.186 0.000 0.917 204 Q CA -0.698 55.116 55.803 0.017 0.000 0.919 204 Q CB 1.601 30.335 28.738 -0.006 0.000 1.237 204 Q HN 0.786 nan 8.270 nan 0.000 0.434 205 F N 3.075 122.656 119.950 -0.616 0.000 2.589 205 F HA 0.005 4.526 4.527 -0.010 0.000 0.352 205 F C 0.137 175.556 175.800 -0.635 0.000 1.168 205 F CA 0.890 58.389 58.000 -0.835 0.000 1.353 205 F CB 0.714 39.214 39.000 -0.833 0.000 1.116 205 F HN 0.566 nan 8.300 nan 0.000 0.608 206 D N 3.648 123.057 120.400 -1.651 0.000 2.714 206 D HA 0.185 4.819 4.640 -0.010 0.000 0.264 206 D C 1.033 176.397 176.300 -1.559 0.000 1.231 206 D CA 0.310 53.551 54.000 -1.265 0.000 0.802 206 D CB 0.418 40.600 40.800 -1.029 0.000 1.319 206 D HN 0.704 nan 8.370 nan 0.000 0.528 207 G N 1.507 109.674 108.800 -1.056 0.000 2.547 207 G HA2 -0.325 3.629 3.960 -0.010 0.000 0.221 207 G HA3 -0.325 3.629 3.960 -0.010 0.000 0.221 207 G C 1.243 175.963 174.900 -0.299 0.000 1.140 207 G CA 0.784 45.591 45.100 -0.489 0.000 0.760 207 G HN 0.471 nan 8.290 nan 0.000 0.583 208 E N 0.316 120.361 120.200 -0.260 0.000 2.023 208 E HA -0.231 4.113 4.350 -0.010 0.000 0.196 208 E C 2.785 179.294 176.600 -0.153 0.000 1.003 208 E CA 1.625 57.936 56.400 -0.148 0.000 0.809 208 E CB -0.220 29.407 29.700 -0.121 0.000 0.755 208 E HN 0.823 nan 8.360 nan 0.000 0.449 209 Q N -0.416 119.230 119.800 -0.256 0.000 2.291 209 Q HA -0.129 4.205 4.340 -0.010 0.000 0.205 209 Q C 1.833 177.829 176.000 -0.007 0.000 0.970 209 Q CA 0.977 56.708 55.803 -0.120 0.000 0.876 209 Q CB -0.202 28.470 28.738 -0.110 0.000 0.935 209 Q HN 0.156 nan 8.270 nan 0.000 0.455 210 F N 1.823 121.544 119.950 -0.382 0.000 2.163 210 F HA -0.016 4.505 4.527 -0.010 0.000 0.297 210 F C 2.311 178.055 175.800 -0.093 0.000 1.094 210 F CA 1.002 58.648 58.000 -0.590 0.000 1.290 210 F CB -0.754 37.758 39.000 -0.814 0.000 1.017 210 F HN 0.263 nan 8.300 nan 0.000 0.483 211 E N 0.417 120.729 120.200 0.187 0.000 2.031 211 E HA -0.253 4.091 4.350 -0.010 0.000 0.193 211 E C 2.231 178.926 176.600 0.157 0.000 0.994 211 E CA 1.312 57.854 56.400 0.235 0.000 0.800 211 E CB -0.203 29.601 29.700 0.173 0.000 0.752 211 E HN 0.460 nan 8.360 nan 0.000 0.447 212 E N -0.274 119.983 120.200 0.095 0.000 2.086 212 E HA -0.267 4.077 4.350 -0.010 0.000 0.200 212 E C 1.897 178.547 176.600 0.084 0.000 1.012 212 E CA 1.552 57.983 56.400 0.051 0.000 0.812 212 E CB -0.309 29.411 29.700 0.034 0.000 0.743 212 E HN 0.311 nan 8.360 nan 0.000 0.453 213 F N 0.455 120.455 119.950 0.083 0.000 2.026 213 F HA -0.245 4.276 4.527 -0.010 0.000 0.296 213 F C 2.442 178.331 175.800 0.149 0.000 1.133 213 F CA 1.672 59.749 58.000 0.128 0.000 1.188 213 F CB -0.348 38.797 39.000 0.241 0.000 0.968 213 F HN -0.082 nan 8.300 nan 0.000 0.476 214 V N -0.302 119.937 119.914 0.542 0.000 2.332 214 V HA -0.369 3.745 4.120 -0.010 0.000 0.248 214 V C 2.168 178.423 176.094 0.268 0.000 1.055 214 V CA 2.217 64.785 62.300 0.448 0.000 1.038 214 V CB -0.766 31.407 31.823 0.583 0.000 0.651 214 V HN 0.388 nan 8.190 nan 0.000 0.450 215 Q N 0.051 119.934 119.800 0.139 0.000 2.291 215 Q HA -0.163 4.171 4.340 -0.010 0.000 0.206 215 Q C 2.250 178.237 176.000 -0.021 0.000 0.976 215 Q CA 1.618 57.391 55.803 -0.050 0.000 0.875 215 Q CB -0.121 28.499 28.738 -0.197 0.000 0.927 215 Q HN 0.822 nan 8.270 nan 0.000 0.450 216 S N -1.051 114.645 115.700 -0.006 0.000 2.558 216 S HA 0.092 4.556 4.470 -0.010 0.000 0.217 216 S C 0.566 175.162 174.600 -0.006 0.000 0.975 216 S CA -0.288 57.890 58.200 -0.038 0.000 0.912 216 S CB -0.020 63.112 63.200 -0.114 0.000 0.776 216 S HN 0.175 nan 8.310 nan 0.000 0.526 217 L N 1.554 122.802 121.223 0.041 0.000 2.397 217 L HA 0.447 4.781 4.340 -0.010 0.000 0.271 217 L C -0.450 176.451 176.870 0.052 0.000 1.148 217 L CA -0.538 54.336 54.840 0.056 0.000 0.825 217 L CB 0.634 42.748 42.059 0.092 0.000 1.117 217 L HN 0.169 nan 8.230 nan 0.000 0.456 218 I N 3.173 123.765 120.570 0.037 0.000 2.339 218 I HA 0.240 4.404 4.170 -0.010 0.000 0.290 218 I C -0.228 175.890 176.117 0.001 0.000 0.994 218 I CA -0.280 61.031 61.300 0.020 0.000 1.191 218 I CB 1.529 39.530 38.000 0.002 0.000 1.343 218 I HN 0.298 nan 8.210 nan 0.000 0.458 219 L N 8.869 130.100 121.223 0.013 0.000 2.418 219 L HA 0.474 4.808 4.340 -0.010 0.000 0.265 219 L C -1.842 174.954 176.870 -0.123 0.000 1.143 219 L CA -1.348 53.482 54.840 -0.017 0.000 0.809 219 L CB -0.332 41.791 42.059 0.107 0.000 1.124 219 L HN 0.379 nan 8.230 nan 0.000 0.456 220 P HA 0.145 nan 4.420 nan 0.000 0.274 220 P C -1.061 176.068 177.300 -0.286 0.000 1.264 220 P CA -0.350 62.470 63.100 -0.468 0.000 0.795 220 P CB 0.535 31.659 31.700 -0.961 0.000 1.064 221 S N -1.161 114.343 115.700 -0.326 0.000 2.568 221 S HA 0.369 4.833 4.470 -0.010 0.000 0.302 221 S C 0.846 175.218 174.600 -0.379 0.000 1.082 221 S CA -0.168 57.843 58.200 -0.315 0.000 1.009 221 S CB 0.541 63.426 63.200 -0.525 0.000 1.069 221 S HN 0.431 nan 8.310 nan 0.000 0.500 222 S N 2.485 118.048 115.700 -0.227 0.000 2.556 222 S HA 0.229 4.693 4.470 -0.010 0.000 0.216 222 S C 0.380 174.840 174.600 -0.233 0.000 0.970 222 S CA -0.048 58.035 58.200 -0.197 0.000 0.912 222 S CB -0.927 62.099 63.200 -0.289 0.000 0.790 222 S HN 0.947 nan 8.310 nan 0.000 0.504 223 F N -0.052 119.841 119.950 -0.095 0.000 2.953 223 F HA -0.168 4.357 4.527 -0.004 0.000 0.292 223 F C 0.309 176.007 175.800 -0.171 0.000 0.747 223 F CA 0.542 58.478 58.000 -0.108 0.000 1.222 223 F CB -2.042 36.909 39.000 -0.082 0.000 1.457 223 F HN 0.215 nan 8.300 nan 0.000 0.383 224 K N 0.831 121.121 120.400 -0.183 0.000 2.240 224 K HA 0.279 4.592 4.320 -0.010 0.000 0.271 224 K C 0.723 177.232 176.600 -0.152 0.000 1.018 224 K CA -0.515 55.626 56.287 -0.244 0.000 0.874 224 K CB 0.789 32.947 32.500 -0.569 0.000 1.098 224 K HN 0.197 nan 8.250 nan 0.000 0.458 225 N N 0.420 119.071 118.700 -0.081 0.000 2.430 225 N HA -0.166 4.568 4.740 -0.010 0.000 0.186 225 N C 1.080 176.573 175.510 -0.028 0.000 1.032 225 N CA 0.984 54.010 53.050 -0.039 0.000 0.893 225 N CB 0.133 38.608 38.487 -0.020 0.000 0.957 225 N HN 0.462 nan 8.380 nan 0.000 0.442 226 S N 0.310 115.986 115.700 -0.040 0.000 2.556 226 S HA -0.002 4.462 4.470 -0.010 0.000 0.216 226 S C 0.264 174.900 174.600 0.060 0.000 0.970 226 S CA -0.616 57.594 58.200 0.015 0.000 0.912 226 S CB -0.218 63.003 63.200 0.035 0.000 0.790 226 S HN 0.314 nan 8.310 nan 0.000 0.504 227 E N 1.583 121.798 120.200 0.025 0.000 2.392 227 E HA 0.291 4.635 4.350 -0.010 0.000 0.264 227 E C -0.577 176.092 176.600 0.115 0.000 1.024 227 E CA -0.259 56.210 56.400 0.115 0.000 0.903 227 E CB 0.443 30.174 29.700 0.052 0.000 0.963 227 E HN 0.229 nan 8.360 nan 0.000 0.432 228 K N 1.827 122.322 120.400 0.159 0.000 2.477 228 K HA 0.410 4.724 4.320 -0.010 0.000 0.255 228 K C -1.376 175.309 176.600 0.141 0.000 0.952 228 K CA -1.058 55.302 56.287 0.120 0.000 0.826 228 K CB 2.589 35.151 32.500 0.103 0.000 1.331 228 K HN 0.366 nan 8.250 nan 0.000 0.437 229 V N 3.425 123.408 119.914 0.116 0.000 2.398 229 V HA 0.389 4.503 4.120 -0.010 0.000 0.286 229 V C -0.721 175.440 176.094 0.112 0.000 1.026 229 V CA -0.874 61.508 62.300 0.137 0.000 0.868 229 V CB 1.090 32.987 31.823 0.123 0.000 0.982 229 V HN 0.506 nan 8.190 nan 0.000 0.443 230 L N 4.664 125.961 121.223 0.124 0.000 2.346 230 L HA 0.512 4.846 4.340 -0.010 0.000 0.274 230 L C -0.720 176.147 176.870 -0.006 0.000 1.007 230 L CA -0.519 54.323 54.840 0.004 0.000 0.818 230 L CB 1.550 43.532 42.059 -0.129 0.000 1.284 230 L HN 0.639 nan 8.230 nan 0.000 0.424 231 Y N 2.361 122.534 120.300 -0.213 0.000 2.341 231 Y HA 0.509 5.053 4.550 -0.010 0.000 0.340 231 Y C -1.301 174.382 175.900 -0.363 0.000 0.997 231 Y CA -0.600 57.395 58.100 -0.175 0.000 1.149 231 Y CB 0.438 38.846 38.460 -0.087 0.000 1.171 231 Y HN 0.411 nan 8.280 nan 0.000 0.494 232 Y N 4.839 124.539 120.300 -1.000 0.000 2.341 232 Y HA 0.345 4.889 4.550 -0.011 0.000 0.337 232 Y C -0.041 175.284 175.900 -0.959 0.000 1.014 232 Y CA -0.775 56.754 58.100 -0.951 0.000 1.111 232 Y CB 1.387 39.156 38.460 -1.151 0.000 1.194 232 Y HN 0.640 nan 8.280 nan 0.000 0.462 233 N N 3.560 122.032 118.700 -0.380 0.000 2.675 233 N HA 0.142 4.876 4.740 -0.010 0.000 0.254 233 N C -1.565 173.973 175.510 0.046 0.000 1.224 233 N CA -0.521 52.465 53.050 -0.107 0.000 0.777 233 N CB 0.644 39.130 38.487 -0.002 0.000 1.256 233 N HN 0.865 nan 8.380 nan 0.000 0.531 234 E N 0.961 121.233 120.200 0.120 0.000 2.392 234 E HA 0.830 5.174 4.350 -0.010 0.000 0.269 234 E C -1.410 175.252 176.600 0.103 0.000 0.924 234 E CA -1.464 55.004 56.400 0.114 0.000 0.784 234 E CB 1.823 31.605 29.700 0.137 0.000 1.292 234 E HN 0.254 nan 8.360 nan 0.000 0.447 235 A N 0.764 123.618 122.820 0.056 0.000 2.319 235 A HA 0.683 4.997 4.320 -0.010 0.000 0.310 235 A C -0.055 177.534 177.584 0.009 0.000 1.152 235 A CA 0.059 52.105 52.037 0.015 0.000 0.783 235 A CB 1.016 20.007 19.000 -0.015 0.000 1.184 235 A HN 0.847 nan 8.150 nan 0.000 0.474 236 S N 1.425 117.123 115.700 -0.003 0.000 2.481 236 S HA 0.669 5.133 4.470 -0.010 0.000 0.267 236 S C 1.596 176.182 174.600 -0.024 0.000 1.174 236 S CA 0.426 58.617 58.200 -0.015 0.000 1.027 236 S CB -0.069 63.112 63.200 -0.032 0.000 1.117 236 S HN 1.414 nan 8.310 nan 0.000 0.495 237 K N 0.148 120.530 120.400 -0.030 0.000 2.005 237 K HA 0.051 4.365 4.320 -0.010 0.000 0.206 237 K C 1.433 178.010 176.600 -0.038 0.000 1.044 237 K CA 1.688 57.957 56.287 -0.030 0.000 0.942 237 K CB -1.005 31.477 32.500 -0.030 0.000 0.727 237 K HN 0.634 nan 8.250 nan 0.000 0.439 238 N N 0.816 119.489 118.700 -0.045 0.000 2.280 238 N HA 0.048 4.782 4.740 -0.010 0.000 0.192 238 N C -0.318 175.153 175.510 -0.066 0.000 1.109 238 N CA 0.408 53.425 53.050 -0.054 0.000 0.855 238 N CB 0.518 38.972 38.487 -0.054 0.000 0.974 238 N HN 0.721 nan 8.380 nan 0.000 0.482 239 K N -1.333 119.034 120.400 -0.054 0.000 2.536 239 K HA 0.487 4.801 4.320 -0.010 0.000 0.269 239 K C -1.141 175.449 176.600 -0.017 0.000 0.965 239 K CA -0.806 55.458 56.287 -0.040 0.000 0.860 239 K CB 1.885 34.361 32.500 -0.039 0.000 1.423 239 K HN -0.260 nan 8.250 nan 0.000 0.438 240 S N 1.188 116.905 115.700 0.028 0.000 2.473 240 S HA 0.679 5.143 4.470 -0.010 0.000 0.307 240 S C -1.188 173.544 174.600 0.220 0.000 1.094 240 S CA -0.758 57.445 58.200 0.004 0.000 1.070 240 S CB 0.442 63.402 63.200 -0.399 0.000 1.019 240 S HN 0.558 nan 8.310 nan 0.000 0.480 241 M N 4.819 124.571 119.600 0.253 0.000 2.395 241 M HA 0.586 5.060 4.480 -0.010 0.000 0.307 241 M C -1.136 175.448 176.300 0.473 0.000 1.091 241 M CA -0.101 55.420 55.300 0.369 0.000 0.919 241 M CB 2.103 34.869 32.600 0.277 0.000 1.662 241 M HN 0.458 nan 8.290 nan 0.000 0.440 242 I N 4.294 125.210 120.570 0.575 0.000 2.503 242 I HA 0.529 4.693 4.170 -0.010 0.000 0.282 242 I C -1.472 174.990 176.117 0.575 0.000 1.059 242 I CA -0.711 60.863 61.300 0.457 0.000 1.081 242 I CB 0.901 39.202 38.000 0.500 0.000 1.210 242 I HN 0.770 nan 8.210 nan 0.000 0.450 243 Y N 3.868 124.291 120.300 0.205 0.000 2.725 243 Y HA 0.668 5.212 4.550 -0.010 0.000 0.333 243 Y C -1.596 174.462 175.900 0.264 0.000 1.242 243 Y CA -1.542 56.722 58.100 0.272 0.000 1.059 243 Y CB 1.207 39.848 38.460 0.302 0.000 1.306 243 Y HN 0.194 nan 8.280 nan 0.000 0.454 244 K N 0.976 121.576 120.400 0.333 0.000 2.267 244 K HA 0.938 5.252 4.320 -0.010 0.000 0.246 244 K C -1.328 175.504 176.600 0.386 0.000 0.954 244 K CA -1.029 55.428 56.287 0.285 0.000 0.824 244 K CB 2.336 35.007 32.500 0.286 0.000 1.167 244 K HN 0.973 nan 8.250 nan 0.000 0.431 245 A N 1.764 124.803 122.820 0.366 0.000 2.539 245 A HA 0.561 4.875 4.320 -0.010 0.000 0.296 245 A C -1.922 175.846 177.584 0.305 0.000 1.073 245 A CA -0.712 51.547 52.037 0.369 0.000 0.700 245 A CB 1.234 20.466 19.000 0.387 0.000 1.296 245 A HN 0.559 nan 8.150 nan 0.000 0.405 246 L N 1.101 122.496 121.223 0.287 0.000 2.264 246 L HA 0.604 4.938 4.340 -0.010 0.000 0.289 246 L C -0.149 176.835 176.870 0.191 0.000 1.044 246 L CA 0.498 55.501 54.840 0.272 0.000 0.807 246 L CB 0.787 43.071 42.059 0.375 0.000 1.192 246 L HN 0.760 nan 8.230 nan 0.000 0.425 247 E N 4.888 125.213 120.200 0.208 0.000 2.288 247 E HA 0.711 5.055 4.350 -0.010 0.000 0.268 247 E C -1.559 175.179 176.600 0.230 0.000 0.885 247 E CA -0.578 55.889 56.400 0.112 0.000 0.767 247 E CB 2.324 32.106 29.700 0.137 0.000 1.220 247 E HN 0.463 nan 8.360 nan 0.000 0.427 248 F N -2.227 117.798 119.950 0.125 0.000 2.842 248 F HA 0.521 5.044 4.527 -0.006 0.000 0.319 248 F C -1.197 174.688 175.800 0.141 0.000 1.159 248 F CA -0.916 57.128 58.000 0.074 0.000 0.902 248 F CB 1.003 39.987 39.000 -0.028 0.000 1.311 248 F HN 0.179 nan 8.300 nan 0.000 0.453 249 T N 0.667 115.455 114.554 0.391 0.000 2.932 249 T HA 0.792 5.136 4.350 -0.010 0.000 0.289 249 T C -0.828 174.069 174.700 0.329 0.000 1.039 249 T CA -0.446 61.841 62.100 0.312 0.000 1.024 249 T CB 1.818 70.792 68.868 0.176 0.000 1.090 249 T HN 0.952 nan 8.240 nan 0.000 0.496 250 T N -0.312 114.421 114.554 0.299 0.000 2.952 250 T HA 0.661 5.005 4.350 -0.010 0.000 0.305 250 T C -1.198 173.504 174.700 0.005 0.000 1.064 250 T CA -0.954 61.267 62.100 0.201 0.000 1.008 250 T CB 1.984 71.077 68.868 0.375 0.000 1.078 250 T HN 0.500 nan 8.240 nan 0.000 0.459 251 E N 1.059 121.227 120.200 -0.052 0.000 2.238 251 E HA 0.501 4.845 4.350 -0.010 0.000 0.267 251 E C -0.449 176.055 176.600 -0.161 0.000 0.887 251 E CA -0.929 55.379 56.400 -0.154 0.000 0.769 251 E CB 2.225 31.874 29.700 -0.085 0.000 1.187 251 E HN 0.710 nan 8.360 nan 0.000 0.416 252 S N 0.707 116.256 115.700 -0.252 0.000 2.558 252 S HA -0.057 4.407 4.470 -0.010 0.000 0.288 252 S C 1.320 175.866 174.600 -0.090 0.000 1.318 252 S CA 0.383 58.458 58.200 -0.208 0.000 1.056 252 S CB 0.507 63.504 63.200 -0.339 0.000 0.853 252 S HN 0.616 nan 8.310 nan 0.000 0.505 253 S N 4.602 120.328 115.700 0.044 0.000 2.453 253 S HA -0.012 4.452 4.470 -0.010 0.000 0.231 253 S C 1.346 176.083 174.600 0.228 0.000 1.005 253 S CA 0.785 59.072 58.200 0.146 0.000 0.949 253 S CB -0.363 62.960 63.200 0.205 0.000 0.774 253 S HN 0.982 nan 8.310 nan 0.000 0.510 254 W N 0.087 121.372 121.300 -0.024 0.000 3.377 254 W HA 0.450 5.104 4.660 -0.011 0.000 0.207 254 W C 0.922 177.428 176.519 -0.022 0.000 1.070 254 W CA -0.056 57.278 57.345 -0.019 0.000 1.436 254 W CB -0.633 28.820 29.460 -0.011 0.000 0.721 254 W HN 0.229 nan 8.180 nan 0.000 0.816 255 G N 3.542 111.745 108.800 -0.996 0.000 3.106 255 G HA2 -0.150 3.804 3.960 -0.010 0.000 0.230 255 G HA3 -0.150 3.804 3.960 -0.010 0.000 0.230 255 G C 0.722 175.379 174.900 -0.405 0.000 0.949 255 G CA 0.438 44.991 45.100 -0.911 0.000 1.827 255 G HN 0.189 nan 8.290 nan 0.000 0.573 256 K N 0.452 120.714 120.400 -0.230 0.000 4.192 256 K HA -0.241 4.073 4.320 -0.010 0.000 0.272 256 K C 0.485 177.007 176.600 -0.130 0.000 0.751 256 K CA 0.894 57.109 56.287 -0.119 0.000 0.611 256 K CB -1.624 30.833 32.500 -0.072 0.000 1.942 256 K HN 0.502 nan 8.250 nan 0.000 0.413 257 S N -1.171 114.440 115.700 -0.148 0.000 3.880 257 S HA -0.003 4.461 4.470 -0.010 0.000 0.658 257 S C -0.311 174.187 174.600 -0.170 0.000 0.597 257 S CA 0.575 58.692 58.200 -0.139 0.000 1.420 257 S CB -1.361 61.786 63.200 -0.088 0.000 0.821 257 S HN 0.791 nan 8.310 nan 0.000 0.914 258 E N 2.316 122.371 120.200 -0.242 0.000 2.683 258 E HA 0.443 4.787 4.350 -0.010 0.000 0.224 258 E C -0.354 175.985 176.600 -0.436 0.000 1.046 258 E CA -0.710 55.522 56.400 -0.280 0.000 0.811 258 E CB 0.619 30.131 29.700 -0.315 0.000 1.296 258 E HN 0.523 nan 8.360 nan 0.000 0.421 259 K N 0.715 120.965 120.400 -0.249 0.000 2.298 259 K HA 0.478 4.792 4.320 -0.010 0.000 0.280 259 K C -0.822 175.722 176.600 -0.093 0.000 1.032 259 K CA -0.222 55.944 56.287 -0.201 0.000 0.958 259 K CB 0.780 33.240 32.500 -0.067 0.000 0.978 259 K HN 0.614 nan 8.250 nan 0.000 0.472 260 Y N 1.723 121.940 120.300 -0.138 0.000 2.350 260 Y HA 0.214 4.757 4.550 -0.011 0.000 0.338 260 Y C -0.243 175.613 175.900 -0.072 0.000 0.961 260 Y CA -1.255 56.627 58.100 -0.364 0.000 1.100 260 Y CB 1.707 39.786 38.460 -0.636 0.000 1.179 260 Y HN 0.557 nan 8.280 nan 0.000 0.454 261 N N 3.726 122.482 118.700 0.093 0.000 2.589 261 N HA 0.155 4.889 4.740 -0.010 0.000 0.232 261 N C -1.393 174.254 175.510 0.228 0.000 1.015 261 N CA -0.632 52.522 53.050 0.172 0.000 0.931 261 N CB 0.647 39.205 38.487 0.117 0.000 1.150 261 N HN 0.380 nan 8.380 nan 0.000 0.512 262 W N 1.623 122.809 121.300 -0.190 0.000 2.161 262 W HA 0.339 4.995 4.660 -0.007 0.000 0.344 262 W C 0.742 177.052 176.519 -0.349 0.000 1.262 262 W CA -0.428 56.723 57.345 -0.322 0.000 1.270 262 W CB 0.506 29.408 29.460 -0.929 0.000 1.126 262 W HN 0.200 nan 8.180 nan 0.000 0.598 263 K N 3.755 124.148 120.400 -0.013 0.000 2.790 263 K HA 0.295 4.609 4.320 -0.010 0.000 0.253 263 K C -1.024 175.551 176.600 -0.042 0.000 1.082 263 K CA -0.200 56.075 56.287 -0.020 0.000 1.067 263 K CB 0.020 32.517 32.500 -0.004 0.000 1.284 263 K HN 0.572 nan 8.250 nan 0.000 0.529 264 I N -1.717 118.813 120.570 -0.067 0.000 3.540 264 I HA 0.585 4.749 4.170 -0.010 0.000 0.288 264 I C -0.323 175.782 176.117 -0.020 0.000 1.169 264 I CA -1.033 60.176 61.300 -0.151 0.000 1.038 264 I CB 0.559 38.296 38.000 -0.438 0.000 1.338 264 I HN 0.381 nan 8.210 nan 0.000 0.507 265 F N 0.392 120.425 119.950 0.139 0.000 3.004 265 F HA -0.212 4.308 4.527 -0.012 0.000 0.264 265 F C 0.328 176.212 175.800 0.139 0.000 0.979 265 F CA -0.635 57.438 58.000 0.122 0.000 0.896 265 F CB -2.633 36.429 39.000 0.104 0.000 0.813 265 F HN 0.427 nan 8.300 nan 0.000 0.804 266 C N 2.396 121.879 119.300 0.306 0.000 2.566 266 C HA 0.405 4.859 4.460 -0.010 0.000 0.393 266 C C 0.810 175.929 174.990 0.215 0.000 1.309 266 C CA -0.545 58.669 59.018 0.327 0.000 1.801 266 C CB -0.280 27.611 27.740 0.251 0.000 2.493 266 C HN 0.466 nan 8.230 nan 0.000 0.575 267 N N 2.148 120.986 118.700 0.229 0.000 2.310 267 N HA 0.667 5.401 4.740 -0.010 0.000 0.292 267 N C 0.035 175.610 175.510 0.108 0.000 1.049 267 N CA 0.003 53.022 53.050 -0.052 0.000 0.849 267 N CB 2.429 40.884 38.487 -0.053 0.000 1.532 267 N HN 0.912 nan 8.380 nan 0.000 0.479 268 G N 0.733 109.462 108.800 -0.118 0.000 2.513 268 G HA2 0.266 4.220 3.960 -0.010 0.000 0.182 268 G HA3 0.266 4.220 3.960 -0.010 0.000 0.182 268 G C -2.112 172.641 174.900 -0.246 0.000 1.190 268 G CA -0.588 44.526 45.100 0.023 0.000 0.987 268 G HN 0.288 nan 8.290 nan 0.000 0.479 269 F N 0.483 120.600 119.950 0.279 0.000 2.540 269 F HA 0.803 5.324 4.527 -0.010 0.000 0.317 269 F C 0.162 176.100 175.800 0.229 0.000 1.104 269 F CA -0.732 57.343 58.000 0.125 0.000 0.913 269 F CB 2.228 40.920 39.000 -0.514 0.000 1.170 269 F HN 0.267 nan 8.300 nan 0.000 0.450 270 I N 3.192 123.966 120.570 0.341 0.000 2.436 270 I HA 0.310 4.474 4.170 -0.010 0.000 0.289 270 I C -1.569 174.807 176.117 0.433 0.000 1.010 270 I CA -0.979 60.439 61.300 0.197 0.000 1.098 270 I CB 2.105 39.948 38.000 -0.262 0.000 1.266 270 I HN 0.536 nan 8.210 nan 0.000 0.434 271 Y N 5.536 126.005 120.300 0.282 0.000 2.338 271 Y HA 0.339 4.883 4.550 -0.010 0.000 0.333 271 Y C -0.560 175.427 175.900 0.145 0.000 0.968 271 Y CA -0.937 57.328 58.100 0.276 0.000 1.123 271 Y CB 1.347 40.117 38.460 0.516 0.000 1.165 271 Y HN 0.456 nan 8.280 nan 0.000 0.452 272 D N 5.743 125.920 120.400 -0.371 0.000 2.393 272 D HA 0.135 4.769 4.640 -0.010 0.000 0.232 272 D C 0.558 176.507 176.300 -0.585 0.000 1.192 272 D CA 0.186 53.990 54.000 -0.327 0.000 0.882 272 D CB 0.937 41.656 40.800 -0.136 0.000 1.038 272 D HN 0.743 nan 8.370 nan 0.000 0.499 273 K N 2.423 122.606 120.400 -0.361 0.000 2.152 273 K HA -0.206 4.108 4.320 -0.010 0.000 0.206 273 K C 2.144 178.652 176.600 -0.153 0.000 1.048 273 K CA 1.605 57.765 56.287 -0.212 0.000 0.933 273 K CB 0.087 32.549 32.500 -0.064 0.000 0.721 273 K HN 0.353 nan 8.250 nan 0.000 0.447 274 K N 1.079 121.396 120.400 -0.138 0.000 1.991 274 K HA -0.070 4.244 4.320 -0.010 0.000 0.207 274 K C 1.968 178.515 176.600 -0.088 0.000 1.045 274 K CA 1.812 58.048 56.287 -0.085 0.000 0.937 274 K CB -0.936 31.527 32.500 -0.062 0.000 0.720 274 K HN 0.338 nan 8.250 nan 0.000 0.438 275 S N -0.362 115.269 115.700 -0.115 0.000 2.575 275 S HA 0.133 4.597 4.470 -0.010 0.000 0.215 275 S C 0.122 174.642 174.600 -0.132 0.000 0.966 275 S CA 0.374 58.519 58.200 -0.092 0.000 0.911 275 S CB 0.073 63.239 63.200 -0.057 0.000 0.780 275 S HN 0.409 nan 8.310 nan 0.000 0.514 276 K N 0.233 120.495 120.400 -0.230 0.000 3.125 276 K HA -0.097 4.217 4.320 -0.010 0.000 0.268 276 K C -0.691 175.765 176.600 -0.240 0.000 1.078 276 K CA 0.357 56.511 56.287 -0.221 0.000 0.775 276 K CB -2.847 29.657 32.500 0.006 0.000 1.253 276 K HN 0.451 nan 8.250 nan 0.000 0.486 277 V N 0.942 120.594 119.914 -0.437 0.000 2.483 277 V HA 0.494 4.608 4.120 -0.010 0.000 0.295 277 V C 0.151 175.984 176.094 -0.435 0.000 1.035 277 V CA -1.036 60.976 62.300 -0.479 0.000 0.896 277 V CB 1.871 33.338 31.823 -0.595 0.000 0.986 277 V HN 0.303 nan 8.190 nan 0.000 0.447 278 L N 5.538 126.531 121.223 -0.384 0.000 2.322 278 L HA 0.609 4.943 4.340 -0.010 0.000 0.281 278 L C -1.321 175.306 176.870 -0.406 0.000 1.014 278 L CA -0.065 54.727 54.840 -0.080 0.000 0.815 278 L CB 1.293 43.444 42.059 0.154 0.000 1.247 278 L HN 0.550 nan 8.230 nan 0.000 0.421 279 Y N 4.150 124.509 120.300 0.097 0.000 2.341 279 Y HA 0.679 5.223 4.550 -0.010 0.000 0.338 279 Y C -0.374 175.644 175.900 0.196 0.000 0.965 279 Y CA -0.825 57.360 58.100 0.141 0.000 1.108 279 Y CB 2.013 40.555 38.460 0.136 0.000 1.180 279 Y HN 0.283 nan 8.280 nan 0.000 0.458 280 V N 4.118 124.156 119.914 0.206 0.000 2.531 280 V HA 0.456 4.570 4.120 -0.010 0.000 0.301 280 V C -0.716 175.208 176.094 -0.284 0.000 1.034 280 V CA -1.284 60.940 62.300 -0.126 0.000 0.865 280 V CB 1.913 33.639 31.823 -0.161 0.000 0.995 280 V HN 0.657 nan 8.190 nan 0.000 0.424 281 K N 5.332 125.302 120.400 -0.716 0.000 2.579 281 K HA 0.640 4.954 4.320 -0.010 0.000 0.250 281 K C -1.646 174.553 176.600 -0.668 0.000 0.952 281 K CA -0.569 55.232 56.287 -0.810 0.000 0.857 281 K CB 1.229 32.899 32.500 -1.382 0.000 1.123 281 K HN 0.674 nan 8.250 nan 0.000 0.433 282 L N 4.900 125.852 121.223 -0.452 0.000 2.457 282 L HA 0.265 4.599 4.340 -0.010 0.000 0.252 282 L C -0.865 175.940 176.870 -0.107 0.000 1.132 282 L CA -0.868 53.779 54.840 -0.322 0.000 0.938 282 L CB 0.640 42.410 42.059 -0.480 0.000 1.246 282 L HN 0.584 nan 8.230 nan 0.000 0.476 283 H N 4.078 123.030 119.070 -0.197 0.000 2.685 283 H HA 0.307 4.857 4.556 -0.009 0.000 0.286 283 H C 0.168 175.432 175.328 -0.106 0.000 1.102 283 H CA -0.415 55.556 56.048 -0.128 0.000 1.254 283 H CB 0.354 30.037 29.762 -0.132 0.000 1.397 283 H HN 0.429 nan 8.280 nan 0.000 0.473 284 N N 2.595 121.159 118.700 -0.227 0.000 2.758 284 N HA -0.161 4.573 4.740 -0.010 0.000 0.248 284 N C -0.683 174.719 175.510 -0.179 0.000 1.076 284 N CA 1.155 54.048 53.050 -0.261 0.000 0.696 284 N CB -1.670 36.536 38.487 -0.467 0.000 0.979 284 N HN 0.405 nan 8.380 nan 0.000 0.550 285 V N -3.390 116.493 119.914 -0.051 0.000 2.815 285 V HA 0.865 4.979 4.120 -0.010 0.000 0.314 285 V C 0.645 176.798 176.094 0.099 0.000 1.064 285 V CA -0.456 61.841 62.300 -0.005 0.000 0.952 285 V CB 2.443 34.267 31.823 0.003 0.000 1.020 285 V HN 0.091 nan 8.190 nan 0.000 0.439 286 T N 2.711 117.313 114.554 0.080 0.000 2.885 286 T HA 0.754 5.098 4.350 -0.010 0.000 0.285 286 T C -0.399 174.383 174.700 0.137 0.000 1.019 286 T CA -0.357 61.813 62.100 0.117 0.000 1.010 286 T CB 1.555 70.441 68.868 0.030 0.000 1.022 286 T HN 1.096 nan 8.240 nan 0.000 0.466 287 S N -0.319 115.504 115.700 0.205 0.000 2.570 287 S HA 0.648 5.112 4.470 -0.010 0.000 0.270 287 S C 0.469 175.186 174.600 0.194 0.000 1.149 287 S CA -0.104 58.191 58.200 0.157 0.000 0.837 287 S CB 1.227 64.503 63.200 0.127 0.000 1.124 287 S HN 0.783 nan 8.310 nan 0.000 0.465 288 A N 2.079 124.966 122.820 0.112 0.000 2.147 288 A HA 0.432 4.746 4.320 -0.010 0.000 0.211 288 A C 0.542 178.242 177.584 0.193 0.000 1.160 288 A CA 0.104 52.230 52.037 0.149 0.000 0.781 288 A CB -0.325 18.708 19.000 0.054 0.000 0.842 288 A HN 0.669 nan 8.150 nan 0.000 0.475 289 L N 1.269 122.521 121.223 0.049 0.000 2.410 289 L HA 0.139 4.473 4.340 -0.010 0.000 0.273 289 L C 0.023 176.853 176.870 -0.066 0.000 1.152 289 L CA -0.276 54.513 54.840 -0.084 0.000 0.855 289 L CB 0.489 42.324 42.059 -0.374 0.000 1.129 289 L HN 0.287 nan 8.230 nan 0.000 0.463 290 N N 4.323 122.947 118.700 -0.126 0.000 2.791 290 N HA 0.248 4.982 4.740 -0.010 0.000 0.265 290 N C -1.317 174.150 175.510 -0.071 0.000 1.580 290 N CA -0.573 52.316 53.050 -0.267 0.000 0.809 290 N CB 0.521 38.584 38.487 -0.707 0.000 1.178 290 N HN 0.591 nan 8.380 nan 0.000 0.499 291 K N 0.058 120.504 120.400 0.076 0.000 2.466 291 K HA 0.569 4.883 4.320 -0.010 0.000 0.260 291 K C -0.714 176.070 176.600 0.306 0.000 1.011 291 K CA -0.992 55.390 56.287 0.158 0.000 0.871 291 K CB 1.102 33.679 32.500 0.129 0.000 1.404 291 K HN -0.089 nan 8.250 nan 0.000 0.450 292 N N 0.082 118.901 118.700 0.199 0.000 2.476 292 N HA 0.259 4.993 4.740 -0.010 0.000 0.275 292 N C -0.998 174.590 175.510 0.129 0.000 1.190 292 N CA -0.559 52.571 53.050 0.134 0.000 0.977 292 N CB 1.641 40.123 38.487 -0.009 0.000 1.200 292 N HN 0.282 nan 8.380 nan 0.000 0.515 293 V N 2.302 122.203 119.914 -0.022 0.000 2.350 293 V HA 0.361 4.475 4.120 -0.010 0.000 0.276 293 V C 0.100 176.147 176.094 -0.079 0.000 1.028 293 V CA -0.501 61.797 62.300 -0.003 0.000 0.860 293 V CB 0.498 32.297 31.823 -0.039 0.000 0.990 293 V HN 0.421 nan 8.190 nan 0.000 0.453 294 I N 7.252 127.792 120.570 -0.050 0.000 2.328 294 I HA 0.446 4.610 4.170 -0.010 0.000 0.287 294 I C -0.338 175.740 176.117 -0.065 0.000 1.012 294 I CA -0.201 61.051 61.300 -0.081 0.000 1.195 294 I CB 1.089 39.044 38.000 -0.075 0.000 1.350 294 I HN 0.368 nan 8.210 nan 0.000 0.464 295 L N 5.587 126.774 121.223 -0.059 0.000 2.298 295 L HA 0.565 4.899 4.340 -0.010 0.000 0.268 295 L C 0.046 176.896 176.870 -0.033 0.000 1.010 295 L CA -0.996 53.805 54.840 -0.065 0.000 0.812 295 L CB 1.167 43.199 42.059 -0.045 0.000 1.331 295 L HN 0.488 nan 8.230 nan 0.000 0.450 296 N N -0.091 118.585 118.700 -0.039 0.000 2.456 296 N HA 0.347 5.081 4.740 -0.010 0.000 0.296 296 N C -0.560 174.956 175.510 0.009 0.000 1.102 296 N CA -0.280 52.765 53.050 -0.008 0.000 0.924 296 N CB 1.921 40.399 38.487 -0.016 0.000 1.186 296 N HN 0.660 nan 8.380 nan 0.000 0.492 297 T N -1.063 113.504 114.554 0.022 0.000 2.902 297 T HA 0.698 5.042 4.350 -0.010 0.000 0.280 297 T C 0.744 175.461 174.700 0.030 0.000 0.992 297 T CA -0.461 61.655 62.100 0.027 0.000 1.015 297 T CB 0.859 69.740 68.868 0.022 0.000 1.044 297 T HN 0.315 nan 8.240 nan 0.000 0.520 298 I N 0.140 120.730 120.570 0.034 0.000 3.814 298 I HA 0.832 4.996 4.170 -0.010 0.000 0.268 298 I C 0.294 176.424 176.117 0.022 0.000 1.133 298 I CA -1.376 59.944 61.300 0.034 0.000 1.236 298 I CB 1.288 39.319 38.000 0.053 0.000 1.379 298 I HN 1.073 nan 8.210 nan 0.000 0.463 299 K N 0.000 120.412 120.400 0.020 0.000 2.780 299 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 299 K CA 0.000 56.294 56.287 0.011 0.000 0.838 299 K CB 0.000 32.504 32.500 0.007 0.000 1.064 299 K HN 0.000 nan 8.250 nan 0.000 0.543