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 1xtu_1_H DATA FIRST_RESID 2 DATA SEQUENCE PLYVIDKPIT LHILTQLRDK YTDQINFRKN LVRLGRILGY EISNTLDYEI DATA SEQUENCE VEVETPLGVK TKGVDITDLN NIVIINILRA AVPLVEGLLK AFPKARQGVI DATA SEQUENCE GASRVEVDGK EVPKDMDVYI YYKKIPDIRA KVDNVIIADP MIATASTMLK DATA SEQUENCE VLEEVVKANP KRIYIVSIIS SEYGVNKILS KYPFIYLFTV AIDPELNNKG DATA SEQUENCE YILPGLGDAG DRAFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.167 177.300 -0.222 0.000 1.155 2 P CA 0.000 62.891 63.100 -0.349 0.000 0.800 2 P CB 0.000 31.394 31.700 -0.511 0.000 0.726 3 L N 3.045 124.071 121.223 -0.328 0.000 2.313 3 L HA 0.654 4.996 4.340 0.003 0.000 0.283 3 L C -1.678 174.923 176.870 -0.449 0.000 1.013 3 L CA -0.526 54.169 54.840 -0.241 0.000 0.816 3 L CB 0.739 42.687 42.059 -0.186 0.000 1.236 3 L HN 0.314 nan 8.230 nan 0.000 0.419 4 Y N 4.407 124.475 120.300 -0.387 0.000 2.338 4 Y HA 0.526 5.078 4.550 0.004 0.000 0.328 4 Y C -0.340 175.384 175.900 -0.293 0.000 0.965 4 Y CA -0.808 56.987 58.100 -0.508 0.000 1.208 4 Y CB 1.973 39.657 38.460 -1.293 0.000 1.132 4 Y HN 0.271 nan 8.280 nan 0.000 0.469 5 V N 5.854 125.740 119.914 -0.047 0.000 2.294 5 V HA 0.241 4.363 4.120 0.003 0.000 0.272 5 V C -0.111 176.017 176.094 0.056 0.000 1.027 5 V CA -0.636 61.673 62.300 0.014 0.000 0.823 5 V CB 0.413 32.231 31.823 -0.007 0.000 1.030 5 V HN 0.513 nan 8.190 nan 0.000 0.457 6 I N 5.329 125.965 120.570 0.110 0.000 2.293 6 I HA 0.208 4.380 4.170 0.003 0.000 0.299 6 I C 0.408 176.585 176.117 0.100 0.000 1.153 6 I CA -0.149 61.232 61.300 0.135 0.000 1.302 6 I CB 0.177 38.297 38.000 0.201 0.000 1.460 6 I HN 0.684 nan 8.210 nan 0.000 0.552 7 D N 4.575 125.021 120.400 0.077 0.000 3.035 7 D HA 0.184 4.826 4.640 0.003 0.000 0.290 7 D C 0.136 176.471 176.300 0.059 0.000 1.360 7 D CA -0.497 53.539 54.000 0.061 0.000 0.862 7 D CB 0.242 41.069 40.800 0.044 0.000 1.078 7 D HN 0.270 nan 8.370 nan 0.000 0.487 8 K N 0.624 121.066 120.400 0.068 0.000 2.126 8 K HA 0.231 4.552 4.320 0.003 0.000 0.257 8 K C -1.607 175.024 176.600 0.052 0.000 1.007 8 K CA -1.873 54.450 56.287 0.059 0.000 0.928 8 K CB 0.791 33.331 32.500 0.066 0.000 1.013 8 K HN -0.177 nan 8.250 nan 0.000 0.473 9 P HA -0.262 nan 4.420 nan 0.000 0.216 9 P C 1.268 178.604 177.300 0.060 0.000 1.167 9 P CA 1.162 64.290 63.100 0.047 0.000 0.914 9 P CB 0.069 31.785 31.700 0.027 0.000 0.793 10 I N -0.636 119.947 120.570 0.022 0.000 2.208 10 I HA -0.238 3.934 4.170 0.003 0.000 0.245 10 I C 2.007 178.157 176.117 0.055 0.000 1.097 10 I CA 2.365 63.666 61.300 0.000 0.000 1.363 10 I CB -1.214 36.755 38.000 -0.052 0.000 1.051 10 I HN 0.052 nan 8.210 nan 0.000 0.413 11 T N -2.032 112.555 114.554 0.056 0.000 2.951 11 T HA -0.070 4.282 4.350 0.003 0.000 0.268 11 T C 1.977 176.720 174.700 0.073 0.000 1.073 11 T CA 1.171 63.308 62.100 0.063 0.000 1.134 11 T CB -0.713 68.197 68.868 0.070 0.000 0.884 11 T HN 0.374 nan 8.240 nan 0.000 0.479 12 L N 0.062 121.332 121.223 0.080 0.000 2.109 12 L HA 0.053 4.395 4.340 0.003 0.000 0.207 12 L C 2.791 179.711 176.870 0.083 0.000 1.086 12 L CA 1.664 56.545 54.840 0.069 0.000 0.760 12 L CB -0.707 41.389 42.059 0.061 0.000 0.910 12 L HN 0.395 nan 8.230 nan 0.000 0.437 13 H N 0.674 119.748 119.070 0.006 0.000 2.290 13 H HA -0.193 4.364 4.556 0.002 0.000 0.298 13 H C 2.259 177.584 175.328 -0.005 0.000 1.087 13 H CA 2.127 58.176 56.048 0.002 0.000 1.291 13 H CB 0.047 29.808 29.762 -0.002 0.000 1.369 13 H HN 0.175 nan 8.280 nan 0.000 0.492 14 I N -0.155 120.541 120.570 0.210 0.000 2.226 14 I HA -0.207 3.965 4.170 0.003 0.000 0.245 14 I C 2.357 178.471 176.117 -0.005 0.000 1.100 14 I CA 0.856 62.218 61.300 0.102 0.000 1.374 14 I CB -0.238 37.800 38.000 0.064 0.000 1.057 14 I HN 0.328 nan 8.210 nan 0.000 0.413 15 L N 0.622 121.848 121.223 0.006 0.000 2.079 15 L HA -0.191 4.151 4.340 0.003 0.000 0.210 15 L C 2.407 179.267 176.870 -0.016 0.000 1.081 15 L CA 2.099 56.934 54.840 -0.008 0.000 0.752 15 L CB -1.009 41.060 42.059 0.017 0.000 0.896 15 L HN 0.144 nan 8.230 nan 0.000 0.433 16 T N -0.340 114.193 114.554 -0.035 0.000 2.684 16 T HA -0.203 4.149 4.350 0.003 0.000 0.267 16 T C 1.794 176.465 174.700 -0.049 0.000 1.036 16 T CA 1.765 63.835 62.100 -0.050 0.000 1.148 16 T CB -0.217 68.591 68.868 -0.099 0.000 0.863 16 T HN 0.514 nan 8.240 nan 0.000 0.436 17 Q N 0.637 120.387 119.800 -0.084 0.000 2.135 17 Q HA -0.020 4.322 4.340 0.003 0.000 0.204 17 Q C 2.495 178.505 176.000 0.016 0.000 0.981 17 Q CA 1.082 56.859 55.803 -0.044 0.000 0.856 17 Q CB -0.535 28.169 28.738 -0.056 0.000 0.902 17 Q HN 0.495 nan 8.270 nan 0.000 0.425 18 L N 0.145 121.355 121.223 -0.022 0.000 2.056 18 L HA -0.162 4.180 4.340 0.003 0.000 0.207 18 L C 2.663 179.645 176.870 0.187 0.000 1.078 18 L CA 1.109 55.953 54.840 0.008 0.000 0.749 18 L CB -0.335 41.621 42.059 -0.172 0.000 0.901 18 L HN 0.157 nan 8.230 nan 0.000 0.433 19 R N -0.228 120.326 120.500 0.091 0.000 2.075 19 R HA -0.118 4.224 4.340 0.003 0.000 0.232 19 R C 0.691 177.024 176.300 0.055 0.000 1.126 19 R CA 0.530 56.678 56.100 0.081 0.000 0.963 19 R CB -0.381 29.945 30.300 0.042 0.000 0.858 19 R HN 0.201 nan 8.270 nan 0.000 0.435 20 D N 2.122 122.550 120.400 0.046 0.000 2.536 20 D HA -0.101 4.541 4.640 0.003 0.000 0.260 20 D C 0.706 176.993 176.300 -0.022 0.000 1.270 20 D CA 0.429 54.445 54.000 0.027 0.000 0.934 20 D CB 0.576 41.415 40.800 0.066 0.000 1.129 20 D HN 0.260 nan 8.370 nan 0.000 0.533 21 K N 2.987 123.289 120.400 -0.163 0.000 2.442 21 K HA -0.222 4.099 4.320 0.003 0.000 0.200 21 K C 0.791 177.195 176.600 -0.327 0.000 1.045 21 K CA 1.227 57.343 56.287 -0.286 0.000 0.937 21 K CB -0.303 31.939 32.500 -0.430 0.000 0.757 21 K HN 0.488 nan 8.250 nan 0.000 0.474 22 Y N 1.666 121.973 120.300 0.012 0.000 2.495 22 Y HA 0.124 4.675 4.550 0.002 0.000 0.293 22 Y C 0.054 175.967 175.900 0.022 0.000 1.186 22 Y CA -0.493 57.612 58.100 0.009 0.000 1.266 22 Y CB 0.629 39.093 38.460 0.006 0.000 1.101 22 Y HN -0.076 nan 8.280 nan 0.000 0.517 23 T N 1.988 116.618 114.554 0.126 0.000 2.733 23 T HA 0.076 4.428 4.350 0.003 0.000 0.294 23 T C -0.200 174.563 174.700 0.105 0.000 0.956 23 T CA -0.998 61.183 62.100 0.135 0.000 0.987 23 T CB 0.304 69.280 68.868 0.179 0.000 0.920 23 T HN 0.250 nan 8.240 nan 0.000 0.470 24 D N 2.440 122.894 120.400 0.090 0.000 2.362 24 D HA -0.064 4.578 4.640 0.003 0.000 0.238 24 D C 1.427 177.770 176.300 0.070 0.000 1.212 24 D CA -0.434 53.601 54.000 0.057 0.000 0.902 24 D CB 0.791 41.623 40.800 0.054 0.000 1.180 24 D HN 0.664 nan 8.370 nan 0.000 0.445 25 Q N 0.333 120.145 119.800 0.019 0.000 2.135 25 Q HA -0.186 4.156 4.340 0.003 0.000 0.204 25 Q C 2.119 178.169 176.000 0.083 0.000 0.981 25 Q CA 1.304 57.115 55.803 0.013 0.000 0.856 25 Q CB -0.381 28.334 28.738 -0.038 0.000 0.902 25 Q HN 0.636 nan 8.270 nan 0.000 0.425 26 I N 1.448 122.060 120.570 0.071 0.000 2.142 26 I HA -0.264 3.907 4.170 0.003 0.000 0.240 26 I C 2.026 178.189 176.117 0.077 0.000 1.078 26 I CA 1.310 62.652 61.300 0.070 0.000 1.343 26 I CB -0.523 37.510 38.000 0.056 0.000 1.046 26 I HN 0.364 nan 8.210 nan 0.000 0.405 27 N N 0.378 119.128 118.700 0.084 0.000 2.396 27 N HA -0.152 4.589 4.740 0.003 0.000 0.180 27 N C 1.775 177.332 175.510 0.079 0.000 1.028 27 N CA 1.036 54.128 53.050 0.070 0.000 0.893 27 N CB -0.205 38.323 38.487 0.068 0.000 0.967 27 N HN 0.252 nan 8.380 nan 0.000 0.440 28 F N 2.606 122.540 119.950 -0.027 0.000 2.075 28 F HA -0.082 4.446 4.527 0.002 0.000 0.297 28 F C 2.451 178.221 175.800 -0.049 0.000 1.113 28 F CA 1.380 59.354 58.000 -0.043 0.000 1.218 28 F CB -0.034 38.921 39.000 -0.075 0.000 0.984 28 F HN -0.132 nan 8.300 nan 0.000 0.472 29 R N 0.393 120.960 120.500 0.111 0.000 2.083 29 R HA -0.170 4.171 4.340 0.003 0.000 0.237 29 R C 2.241 178.521 176.300 -0.033 0.000 1.137 29 R CA 1.857 57.970 56.100 0.020 0.000 0.951 29 R CB -0.492 29.842 30.300 0.058 0.000 0.851 29 R HN 0.288 nan 8.270 nan 0.000 0.434 30 K N 0.293 120.687 120.400 -0.010 0.000 2.074 30 K HA -0.139 4.183 4.320 0.003 0.000 0.209 30 K C 1.882 178.450 176.600 -0.053 0.000 1.048 30 K CA 1.345 57.622 56.287 -0.017 0.000 0.926 30 K CB -0.168 32.333 32.500 0.001 0.000 0.713 30 K HN 0.175 nan 8.250 nan 0.000 0.444 31 N N 0.905 119.548 118.700 -0.094 0.000 2.188 31 N HA -0.132 4.610 4.740 0.003 0.000 0.184 31 N C 1.709 177.127 175.510 -0.155 0.000 1.018 31 N CA 0.799 53.776 53.050 -0.122 0.000 0.858 31 N CB -0.146 38.241 38.487 -0.167 0.000 0.989 31 N HN 0.032 nan 8.380 nan 0.000 0.426 32 L N 0.933 122.024 121.223 -0.219 0.000 2.083 32 L HA -0.068 4.274 4.340 0.003 0.000 0.209 32 L C 2.149 178.969 176.870 -0.083 0.000 1.083 32 L CA 1.050 55.780 54.840 -0.183 0.000 0.752 32 L CB -0.617 41.321 42.059 -0.201 0.000 0.899 32 L HN -0.087 nan 8.230 nan 0.000 0.433 33 V N -0.762 119.117 119.914 -0.058 0.000 2.307 33 V HA -0.256 3.866 4.120 0.003 0.000 0.245 33 V C 2.691 178.760 176.094 -0.041 0.000 1.045 33 V CA 1.796 64.077 62.300 -0.032 0.000 1.024 33 V CB -0.637 31.176 31.823 -0.017 0.000 0.651 33 V HN 0.435 nan 8.190 nan 0.000 0.449 34 R N -0.344 120.127 120.500 -0.047 0.000 2.091 34 R HA -0.162 4.180 4.340 0.003 0.000 0.238 34 R C 2.343 178.615 176.300 -0.045 0.000 1.136 34 R CA 1.684 57.755 56.100 -0.047 0.000 0.959 34 R CB -0.308 29.966 30.300 -0.043 0.000 0.856 34 R HN 0.429 nan 8.270 nan 0.000 0.437 35 L N -0.566 120.631 121.223 -0.044 0.000 2.017 35 L HA -0.114 4.228 4.340 0.003 0.000 0.208 35 L C 2.520 179.378 176.870 -0.020 0.000 1.073 35 L CA 1.484 56.308 54.840 -0.026 0.000 0.745 35 L CB -0.816 41.225 42.059 -0.031 0.000 0.894 35 L HN 0.471 nan 8.230 nan 0.000 0.432 36 G N -0.467 108.317 108.800 -0.027 0.000 2.513 36 G HA2 -0.361 3.600 3.960 0.003 0.000 0.219 36 G HA3 -0.361 3.600 3.960 0.003 0.000 0.219 36 G C 1.699 176.566 174.900 -0.055 0.000 1.160 36 G CA 1.103 46.188 45.100 -0.026 0.000 0.767 36 G HN 0.276 nan 8.290 nan 0.000 0.571 37 R N -0.129 120.331 120.500 -0.067 0.000 2.081 37 R HA 0.050 4.392 4.340 0.003 0.000 0.235 37 R C 2.650 178.900 176.300 -0.083 0.000 1.131 37 R CA 1.215 57.254 56.100 -0.102 0.000 0.960 37 R CB -0.313 29.932 30.300 -0.092 0.000 0.856 37 R HN 0.455 nan 8.270 nan 0.000 0.436 38 I N 0.614 121.159 120.570 -0.043 0.000 2.142 38 I HA -0.320 3.851 4.170 0.003 0.000 0.240 38 I C 2.122 178.281 176.117 0.070 0.000 1.078 38 I CA 1.294 62.599 61.300 0.009 0.000 1.343 38 I CB -0.245 37.757 38.000 0.004 0.000 1.046 38 I HN 0.230 nan 8.210 nan 0.000 0.405 39 L N 0.404 121.649 121.223 0.037 0.000 2.127 39 L HA -0.177 4.164 4.340 0.003 0.000 0.211 39 L C 2.624 179.447 176.870 -0.079 0.000 1.089 39 L CA 1.443 56.306 54.840 0.038 0.000 0.757 39 L CB -1.193 40.893 42.059 0.044 0.000 0.899 39 L HN 0.364 nan 8.230 nan 0.000 0.434 40 G N -0.679 108.045 108.800 -0.126 0.000 2.433 40 G HA2 -0.363 3.599 3.960 0.003 0.000 0.216 40 G HA3 -0.363 3.599 3.960 0.003 0.000 0.216 40 G C 1.449 176.170 174.900 -0.298 0.000 1.186 40 G CA 0.893 45.813 45.100 -0.300 0.000 0.779 40 G HN 0.386 nan 8.290 nan 0.000 0.543 41 Y N 1.637 121.761 120.300 -0.293 0.000 2.114 41 Y HA -0.206 4.346 4.550 0.003 0.000 0.282 41 Y C 2.803 178.639 175.900 -0.107 0.000 1.165 41 Y CA 2.385 60.365 58.100 -0.200 0.000 1.148 41 Y CB -0.105 38.274 38.460 -0.135 0.000 0.972 41 Y HN 0.174 nan 8.280 nan 0.000 0.504 42 E N 0.611 120.775 120.200 -0.059 0.000 2.058 42 E HA -0.226 4.126 4.350 0.003 0.000 0.194 42 E C 2.401 178.927 176.600 -0.123 0.000 0.997 42 E CA 1.836 58.211 56.400 -0.042 0.000 0.801 42 E CB -0.538 29.304 29.700 0.237 0.000 0.746 42 E HN 0.653 nan 8.360 nan 0.000 0.450 43 I N 1.001 121.366 120.570 -0.342 0.000 2.226 43 I HA -0.266 3.906 4.170 0.003 0.000 0.245 43 I C 2.378 178.328 176.117 -0.277 0.000 1.100 43 I CA 0.796 61.752 61.300 -0.573 0.000 1.374 43 I CB -0.256 37.259 38.000 -0.810 0.000 1.057 43 I HN -0.022 nan 8.210 nan 0.000 0.413 44 S N 1.088 116.693 115.700 -0.159 0.000 2.372 44 S HA -0.216 4.256 4.470 0.003 0.000 0.227 44 S C 1.624 176.144 174.600 -0.133 0.000 1.044 44 S CA 1.641 59.788 58.200 -0.089 0.000 1.050 44 S CB -0.467 62.645 63.200 -0.147 0.000 0.901 44 S HN 0.479 nan 8.310 nan 0.000 0.447 45 N N 0.888 119.462 118.700 -0.210 0.000 2.573 45 N HA -0.041 4.701 4.740 0.003 0.000 0.187 45 N C 1.604 177.130 175.510 0.026 0.000 1.107 45 N CA 1.353 54.323 53.050 -0.134 0.000 0.918 45 N CB -0.357 38.012 38.487 -0.197 0.000 0.966 45 N HN 0.714 nan 8.380 nan 0.000 0.448 46 T N -2.585 112.002 114.554 0.055 0.000 3.044 46 T HA 0.215 4.566 4.350 0.003 0.000 0.250 46 T C 0.973 175.761 174.700 0.147 0.000 1.081 46 T CA -0.250 61.954 62.100 0.172 0.000 1.040 46 T CB 0.172 69.184 68.868 0.241 0.000 0.962 46 T HN -0.049 nan 8.240 nan 0.000 0.506 47 L N 2.270 123.532 121.223 0.066 0.000 2.499 47 L HA 0.173 4.515 4.340 0.003 0.000 0.281 47 L C 0.670 177.633 176.870 0.157 0.000 1.234 47 L CA -0.133 54.739 54.840 0.053 0.000 0.839 47 L CB 0.234 42.282 42.059 -0.018 0.000 1.104 47 L HN 0.283 nan 8.230 nan 0.000 0.500 48 D N 1.241 121.697 120.400 0.093 0.000 2.389 48 D HA 0.204 4.846 4.640 0.003 0.000 0.247 48 D C -0.850 175.525 176.300 0.126 0.000 1.128 48 D CA 0.298 54.336 54.000 0.063 0.000 0.884 48 D CB 0.739 41.545 40.800 0.011 0.000 1.194 48 D HN 0.313 nan 8.370 nan 0.000 0.441 49 Y N -0.479 119.827 120.300 0.009 0.000 2.644 49 Y HA 0.615 5.167 4.550 0.003 0.000 0.338 49 Y C -0.941 174.963 175.900 0.008 0.000 1.119 49 Y CA -1.140 56.962 58.100 0.004 0.000 1.060 49 Y CB 0.964 39.425 38.460 0.003 0.000 1.294 49 Y HN 0.158 nan 8.280 nan 0.000 0.472 50 E N 1.493 121.795 120.200 0.170 0.000 2.277 50 E HA 0.559 4.911 4.350 0.003 0.000 0.266 50 E C -1.255 175.451 176.600 0.177 0.000 0.901 50 E CA -0.948 55.495 56.400 0.072 0.000 0.782 50 E CB 2.965 32.690 29.700 0.041 0.000 1.228 50 E HN 0.550 nan 8.360 nan 0.000 0.424 51 I N 2.362 122.998 120.570 0.109 0.000 2.428 51 I HA 0.304 4.476 4.170 0.003 0.000 0.289 51 I C 0.149 176.309 176.117 0.071 0.000 1.019 51 I CA -0.617 60.753 61.300 0.118 0.000 1.351 51 I CB 0.821 38.875 38.000 0.089 0.000 1.412 51 I HN 0.346 nan 8.210 nan 0.000 0.513 52 V N 2.387 122.339 119.914 0.063 0.000 3.105 52 V HA 0.651 4.772 4.120 0.003 0.000 0.311 52 V C -0.963 175.150 176.094 0.033 0.000 1.287 52 V CA -0.681 61.644 62.300 0.041 0.000 1.066 52 V CB 2.029 33.874 31.823 0.038 0.000 1.105 52 V HN 0.820 nan 8.190 nan 0.000 0.462 53 E N -0.581 119.634 120.200 0.024 0.000 2.288 53 E HA 0.765 5.116 4.350 0.003 0.000 0.268 53 E C -2.068 174.541 176.600 0.015 0.000 0.885 53 E CA -0.728 55.683 56.400 0.019 0.000 0.767 53 E CB 2.661 32.370 29.700 0.016 0.000 1.220 53 E HN 0.820 nan 8.360 nan 0.000 0.427 54 V N 2.369 122.290 119.914 0.013 0.000 3.087 54 V HA 0.359 4.481 4.120 0.003 0.000 0.306 54 V C -1.486 174.613 176.094 0.008 0.000 1.187 54 V CA -0.568 61.738 62.300 0.010 0.000 0.999 54 V CB 2.114 33.943 31.823 0.009 0.000 1.049 54 V HN 0.811 nan 8.190 nan 0.000 0.431 55 E N 2.367 122.571 120.200 0.007 0.000 2.175 55 E HA 0.565 4.917 4.350 0.003 0.000 0.278 55 E C -0.422 176.181 176.600 0.004 0.000 0.969 55 E CA -0.382 56.021 56.400 0.005 0.000 0.796 55 E CB 1.654 31.357 29.700 0.005 0.000 1.104 55 E HN 0.915 nan 8.360 nan 0.000 0.395 56 T N 1.087 115.643 114.554 0.004 0.000 2.902 56 T HA 0.324 4.676 4.350 0.003 0.000 0.280 56 T C -1.866 172.835 174.700 0.002 0.000 0.992 56 T CA -1.722 60.380 62.100 0.003 0.000 1.015 56 T CB 1.311 70.180 68.868 0.003 0.000 1.044 56 T HN 0.243 nan 8.240 nan 0.000 0.520 57 P HA 0.033 nan 4.420 nan 0.000 0.220 57 P C 1.065 178.366 177.300 0.001 0.000 1.144 57 P CA 0.838 63.938 63.100 0.001 0.000 0.800 57 P CB -0.074 31.627 31.700 0.001 0.000 0.772 58 L N -2.039 119.185 121.223 0.002 0.000 2.645 58 L HA 0.170 4.512 4.340 0.003 0.000 0.235 58 L C 1.290 178.161 176.870 0.002 0.000 1.150 58 L CA 0.446 55.287 54.840 0.002 0.000 0.911 58 L CB -1.170 40.890 42.059 0.002 0.000 1.077 58 L HN 0.136 nan 8.230 nan 0.000 0.438 59 G N 1.011 109.812 108.800 0.002 0.000 2.203 59 G HA2 -0.265 3.696 3.960 0.003 0.000 0.263 59 G HA3 -0.265 3.696 3.960 0.003 0.000 0.263 59 G C 0.198 175.100 174.900 0.003 0.000 1.012 59 G CA 0.498 45.600 45.100 0.003 0.000 0.749 59 G HN 0.353 nan 8.290 nan 0.000 0.512 60 V N -4.035 115.881 119.914 0.004 0.000 2.815 60 V HA 0.910 5.032 4.120 0.003 0.000 0.314 60 V C -0.027 176.070 176.094 0.005 0.000 1.064 60 V CA -1.675 60.628 62.300 0.004 0.000 0.952 60 V CB 1.918 33.743 31.823 0.004 0.000 1.020 60 V HN 0.238 nan 8.190 nan 0.000 0.439 61 K N 1.547 121.951 120.400 0.006 0.000 2.164 61 K HA 0.739 5.061 4.320 0.003 0.000 0.258 61 K C -0.583 176.022 176.600 0.008 0.000 0.951 61 K CA -0.403 55.888 56.287 0.007 0.000 0.844 61 K CB 1.945 34.450 32.500 0.008 0.000 1.099 61 K HN 0.989 nan 8.250 nan 0.000 0.435 62 T N 0.752 115.311 114.554 0.010 0.000 2.868 62 T HA 0.297 4.649 4.350 0.003 0.000 0.306 62 T C -1.298 173.410 174.700 0.014 0.000 1.224 62 T CA -0.876 61.231 62.100 0.011 0.000 1.012 62 T CB 1.114 69.988 68.868 0.009 0.000 1.221 62 T HN 0.411 nan 8.240 nan 0.000 0.499 63 K N 1.155 121.566 120.400 0.017 0.000 2.154 63 K HA 0.654 4.976 4.320 0.003 0.000 0.264 63 K C 0.290 176.903 176.600 0.023 0.000 1.008 63 K CA -0.528 55.773 56.287 0.023 0.000 0.937 63 K CB 1.231 33.748 32.500 0.029 0.000 1.002 63 K HN 0.758 nan 8.250 nan 0.000 0.469 64 G N 0.089 108.906 108.800 0.028 0.000 2.788 64 G HA2 0.528 4.490 3.960 0.003 0.000 0.293 64 G HA3 0.528 4.490 3.960 0.003 0.000 0.293 64 G C -1.514 173.408 174.900 0.037 0.000 1.392 64 G CA -0.540 44.573 45.100 0.022 0.000 0.810 64 G HN 0.355 nan 8.290 nan 0.000 0.508 65 V N 0.265 120.187 119.914 0.014 0.000 2.815 65 V HA 0.699 4.821 4.120 0.003 0.000 0.314 65 V C -1.213 174.894 176.094 0.023 0.000 1.064 65 V CA -0.570 61.745 62.300 0.024 0.000 0.952 65 V CB 2.055 33.805 31.823 -0.121 0.000 1.020 65 V HN 0.745 nan 8.190 nan 0.000 0.439 66 D N 2.541 122.985 120.400 0.073 0.000 2.478 66 D HA 0.337 4.978 4.640 0.003 0.000 0.240 66 D C -0.710 175.647 176.300 0.095 0.000 1.364 66 D CA -0.324 53.710 54.000 0.058 0.000 0.987 66 D CB 1.266 42.097 40.800 0.052 0.000 1.328 66 D HN 0.431 nan 8.370 nan 0.000 0.584 67 I N 4.166 124.773 120.570 0.062 0.000 2.213 67 I HA 0.037 4.208 4.170 0.003 0.000 0.295 67 I C 2.027 178.174 176.117 0.051 0.000 1.172 67 I CA -0.119 61.233 61.300 0.087 0.000 1.443 67 I CB 0.294 38.322 38.000 0.046 0.000 1.491 67 I HN 0.399 nan 8.210 nan 0.000 0.652 68 T N -0.848 113.737 114.554 0.051 0.000 2.803 68 T HA -0.218 4.134 4.350 0.003 0.000 0.269 68 T C 1.362 176.065 174.700 0.006 0.000 1.052 68 T CA 1.211 63.325 62.100 0.024 0.000 1.136 68 T CB -0.181 68.700 68.868 0.021 0.000 0.864 68 T HN 0.370 nan 8.240 nan 0.000 0.467 69 D N 1.169 121.571 120.400 0.004 0.000 2.354 69 D HA 0.006 4.647 4.640 0.003 0.000 0.216 69 D C 1.696 177.956 176.300 -0.067 0.000 0.970 69 D CA 0.336 54.316 54.000 -0.034 0.000 0.905 69 D CB -0.437 40.342 40.800 -0.036 0.000 0.903 69 D HN 0.449 nan 8.370 nan 0.000 0.508 70 L N 0.254 121.458 121.223 -0.031 0.000 2.549 70 L HA -0.090 4.252 4.340 0.003 0.000 0.230 70 L C 1.422 178.275 176.870 -0.028 0.000 1.162 70 L CA 0.581 55.410 54.840 -0.018 0.000 0.834 70 L CB -0.146 41.942 42.059 0.048 0.000 0.947 70 L HN 0.053 nan 8.230 nan 0.000 0.452 71 N N -0.349 118.330 118.700 -0.035 0.000 2.254 71 N HA 0.038 4.780 4.740 0.003 0.000 0.190 71 N C 0.106 175.585 175.510 -0.053 0.000 1.107 71 N CA 0.228 53.259 53.050 -0.031 0.000 0.869 71 N CB 0.398 38.875 38.487 -0.017 0.000 0.983 71 N HN 0.325 nan 8.380 nan 0.000 0.487 72 N N 1.117 119.770 118.700 -0.079 0.000 2.806 72 N HA 0.305 5.047 4.740 0.003 0.000 0.315 72 N C -0.677 174.749 175.510 -0.140 0.000 1.738 72 N CA 0.028 53.025 53.050 -0.087 0.000 0.993 72 N CB 1.212 39.659 38.487 -0.066 0.000 1.324 72 N HN 0.143 nan 8.380 nan 0.000 0.493 73 I N 0.446 120.913 120.570 -0.171 0.000 2.465 73 I HA 0.406 4.578 4.170 0.003 0.000 0.291 73 I C -0.526 175.487 176.117 -0.173 0.000 1.014 73 I CA -1.018 60.128 61.300 -0.257 0.000 1.093 73 I CB 2.520 40.241 38.000 -0.466 0.000 1.267 73 I HN -0.266 nan 8.210 nan 0.000 0.431 74 V N 7.132 126.952 119.914 -0.156 0.000 2.443 74 V HA 0.449 4.571 4.120 0.003 0.000 0.293 74 V C -0.126 175.912 176.094 -0.094 0.000 1.021 74 V CA -0.412 61.830 62.300 -0.096 0.000 0.848 74 V CB 1.979 33.762 31.823 -0.067 0.000 0.998 74 V HN 0.475 nan 8.190 nan 0.000 0.424 75 I N 5.766 126.297 120.570 -0.064 0.000 2.331 75 I HA 0.463 4.635 4.170 0.003 0.000 0.292 75 I C -0.357 175.750 176.117 -0.017 0.000 0.998 75 I CA -0.353 60.923 61.300 -0.040 0.000 1.267 75 I CB 1.564 39.560 38.000 -0.006 0.000 1.386 75 I HN 0.413 nan 8.210 nan 0.000 0.476 76 I N 6.159 126.721 120.570 -0.014 0.000 2.321 76 I HA 0.203 4.375 4.170 0.003 0.000 0.291 76 I C 0.024 176.146 176.117 0.009 0.000 0.998 76 I CA -0.452 60.843 61.300 -0.008 0.000 1.227 76 I CB 1.115 39.102 38.000 -0.022 0.000 1.368 76 I HN 0.544 nan 8.210 nan 0.000 0.466 77 N N 7.239 125.952 118.700 0.022 0.000 2.420 77 N HA 0.287 5.028 4.740 0.003 0.000 0.249 77 N C 0.688 176.223 175.510 0.042 0.000 1.033 77 N CA -0.109 52.967 53.050 0.044 0.000 0.944 77 N CB 1.295 39.820 38.487 0.062 0.000 1.113 77 N HN 0.595 nan 8.380 nan 0.000 0.502 78 I N 3.802 124.397 120.570 0.043 0.000 3.001 78 I HA -0.061 4.110 4.170 0.003 0.000 0.268 78 I C 0.717 176.880 176.117 0.077 0.000 1.267 78 I CA 0.383 61.701 61.300 0.030 0.000 1.472 78 I CB -0.121 37.900 38.000 0.034 0.000 1.089 78 I HN 0.545 nan 8.210 nan 0.000 0.468 79 L N -1.380 119.911 121.223 0.113 0.000 1.437 79 L HA -0.338 4.003 4.340 0.003 0.000 0.353 79 L C 0.967 177.947 176.870 0.183 0.000 1.016 79 L CA -0.084 54.850 54.840 0.156 0.000 1.221 79 L CB -0.659 41.530 42.059 0.218 0.000 0.476 79 L HN 0.284 nan 8.230 nan 0.000 0.219 80 R N -1.227 119.377 120.500 0.173 0.000 3.923 80 R HA -0.333 4.009 4.340 0.003 0.000 0.400 80 R C 1.094 177.642 176.300 0.413 0.000 0.241 80 R CA 1.531 57.762 56.100 0.219 0.000 1.284 80 R CB -1.670 28.767 30.300 0.229 0.000 1.006 80 R HN 1.057 nan 8.270 nan 0.000 0.559 81 A N 0.445 123.519 122.820 0.424 0.000 2.076 81 A HA -0.024 4.298 4.320 0.003 0.000 0.220 81 A C 2.203 179.927 177.584 0.233 0.000 1.160 81 A CA 2.389 54.626 52.037 0.332 0.000 0.653 81 A CB -0.677 18.456 19.000 0.221 0.000 0.801 81 A HN 0.699 nan 8.150 nan 0.000 0.455 82 A N -0.546 122.392 122.820 0.195 0.000 2.015 82 A HA 0.098 4.420 4.320 0.003 0.000 0.219 82 A C 2.121 179.786 177.584 0.135 0.000 1.163 82 A CA 1.362 53.482 52.037 0.138 0.000 0.646 82 A CB -0.763 18.303 19.000 0.110 0.000 0.806 82 A HN 0.351 nan 8.150 nan 0.000 0.448 83 V N 0.790 120.810 119.914 0.176 0.000 2.233 83 V HA -0.258 3.864 4.120 0.003 0.000 0.252 83 V C 0.030 176.201 176.094 0.129 0.000 1.063 83 V CA 2.851 65.244 62.300 0.156 0.000 1.032 83 V CB -1.708 30.233 31.823 0.195 0.000 0.645 83 V HN 0.410 nan 8.190 nan 0.000 0.446 84 P HA -0.132 nan 4.420 nan 0.000 0.216 84 P C 1.845 179.172 177.300 0.045 0.000 1.150 84 P CA 1.095 64.246 63.100 0.085 0.000 0.837 84 P CB -0.065 31.678 31.700 0.072 0.000 0.786 85 L N -0.576 120.676 121.223 0.048 0.000 2.027 85 L HA -0.103 4.239 4.340 0.003 0.000 0.206 85 L C 2.160 179.050 176.870 0.033 0.000 1.074 85 L CA 1.784 56.641 54.840 0.028 0.000 0.745 85 L CB -1.170 40.911 42.059 0.038 0.000 0.898 85 L HN -0.197 nan 8.230 nan 0.000 0.433 86 V N -0.191 119.753 119.914 0.050 0.000 2.407 86 V HA -0.263 3.858 4.120 0.003 0.000 0.248 86 V C 2.621 178.739 176.094 0.041 0.000 1.055 86 V CA 1.698 64.027 62.300 0.049 0.000 1.049 86 V CB -0.680 31.178 31.823 0.058 0.000 0.662 86 V HN 0.547 nan 8.190 nan 0.000 0.455 87 E N 1.244 121.469 120.200 0.041 0.000 2.085 87 E HA -0.169 4.182 4.350 0.003 0.000 0.194 87 E C 2.194 178.798 176.600 0.008 0.000 0.994 87 E CA 1.900 58.318 56.400 0.030 0.000 0.801 87 E CB -0.884 28.838 29.700 0.036 0.000 0.743 87 E HN 0.466 nan 8.360 nan 0.000 0.453 88 G N 0.601 109.401 108.800 -0.001 0.000 2.421 88 G HA2 -0.216 3.745 3.960 0.003 0.000 0.216 88 G HA3 -0.216 3.745 3.960 0.003 0.000 0.216 88 G C 1.663 176.534 174.900 -0.047 0.000 1.171 88 G CA 0.912 45.995 45.100 -0.028 0.000 0.775 88 G HN 0.310 nan 8.290 nan 0.000 0.543 89 L N -0.042 121.171 121.223 -0.018 0.000 2.012 89 L HA -0.052 4.290 4.340 0.003 0.000 0.210 89 L C 2.948 179.830 176.870 0.021 0.000 1.073 89 L CA 0.686 55.526 54.840 -0.000 0.000 0.748 89 L CB -0.444 41.658 42.059 0.072 0.000 0.891 89 L HN 0.193 nan 8.230 nan 0.000 0.431 90 L N -0.464 120.783 121.223 0.040 0.000 2.042 90 L HA -0.224 4.117 4.340 0.003 0.000 0.210 90 L C 2.683 179.552 176.870 -0.003 0.000 1.076 90 L CA 1.080 55.950 54.840 0.050 0.000 0.749 90 L CB -0.580 41.503 42.059 0.039 0.000 0.893 90 L HN 0.223 nan 8.230 nan 0.000 0.432 91 K N 0.159 120.535 120.400 -0.041 0.000 2.209 91 K HA -0.083 4.239 4.320 0.003 0.000 0.204 91 K C 2.087 178.607 176.600 -0.134 0.000 1.048 91 K CA 1.360 57.607 56.287 -0.066 0.000 0.940 91 K CB -0.415 32.048 32.500 -0.062 0.000 0.729 91 K HN 0.317 nan 8.250 nan 0.000 0.451 92 A N 0.205 122.881 122.820 -0.241 0.000 1.930 92 A HA 0.029 4.351 4.320 0.003 0.000 0.215 92 A C 0.755 177.960 177.584 -0.632 0.000 1.176 92 A CA 0.592 52.329 52.037 -0.500 0.000 0.632 92 A CB -0.142 18.400 19.000 -0.763 0.000 0.819 92 A HN 0.194 nan 8.150 nan 0.000 0.445 93 F N -0.564 119.346 119.950 -0.066 0.000 2.371 93 F HA 0.330 4.859 4.527 0.003 0.000 0.343 93 F C -1.835 173.934 175.800 -0.052 0.000 1.150 93 F CA -1.961 55.995 58.000 -0.073 0.000 1.220 93 F CB 1.158 40.097 39.000 -0.101 0.000 1.475 93 F HN 0.076 nan 8.300 nan 0.000 0.521 94 P HA -0.224 nan 4.420 nan 0.000 0.218 94 P C 0.663 177.992 177.300 0.049 0.000 1.152 94 P CA 1.683 64.808 63.100 0.041 0.000 0.857 94 P CB 0.138 31.848 31.700 0.016 0.000 0.787 95 K N -1.187 119.251 120.400 0.062 0.000 2.500 95 K HA 0.349 4.670 4.320 0.003 0.000 0.206 95 K C 0.424 177.038 176.600 0.023 0.000 1.034 95 K CA -0.401 55.907 56.287 0.035 0.000 1.179 95 K CB 0.259 32.774 32.500 0.024 0.000 0.884 95 K HN 0.076 nan 8.250 nan 0.000 0.493 96 A N 1.514 124.360 122.820 0.043 0.000 2.327 96 A HA 0.348 4.670 4.320 0.003 0.000 0.283 96 A C -0.108 177.475 177.584 -0.002 0.000 1.127 96 A CA -0.489 51.549 52.037 0.002 0.000 0.810 96 A CB 0.454 19.467 19.000 0.021 0.000 1.066 96 A HN 0.261 nan 8.150 nan 0.000 0.492 97 R N 0.329 120.814 120.500 -0.024 0.000 2.532 97 R HA 0.495 4.836 4.340 0.003 0.000 0.272 97 R C -0.208 176.085 176.300 -0.013 0.000 1.032 97 R CA -0.383 55.708 56.100 -0.014 0.000 1.089 97 R CB 0.923 31.210 30.300 -0.022 0.000 1.098 97 R HN 0.854 nan 8.270 nan 0.000 0.526 98 Q N 0.355 120.154 119.800 -0.000 0.000 2.331 98 Q HA 0.526 4.868 4.340 0.003 0.000 0.272 98 Q C -1.391 174.613 176.000 0.008 0.000 1.062 98 Q CA -0.718 55.088 55.803 0.006 0.000 0.806 98 Q CB 2.349 31.100 28.738 0.022 0.000 1.312 98 Q HN 0.798 nan 8.270 nan 0.000 0.431 99 G N 0.792 109.592 108.800 0.001 0.000 2.630 99 G HA2 0.682 4.644 3.960 0.003 0.000 0.296 99 G HA3 0.682 4.644 3.960 0.003 0.000 0.296 99 G C -1.225 173.678 174.900 0.006 0.000 1.285 99 G CA -0.373 44.724 45.100 -0.005 0.000 0.958 99 G HN 0.827 nan 8.290 nan 0.000 0.479 100 V N -1.503 118.413 119.914 0.002 0.000 2.709 100 V HA 0.792 4.913 4.120 0.003 0.000 0.308 100 V C -0.848 175.217 176.094 -0.048 0.000 1.062 100 V CA -0.996 61.320 62.300 0.026 0.000 0.901 100 V CB 1.584 33.491 31.823 0.140 0.000 1.003 100 V HN 0.653 nan 8.190 nan 0.000 0.425 101 I N 5.030 125.563 120.570 -0.061 0.000 2.595 101 I HA 0.452 4.624 4.170 0.003 0.000 0.275 101 I C 0.956 176.961 176.117 -0.187 0.000 1.092 101 I CA -0.459 60.761 61.300 -0.133 0.000 1.145 101 I CB 1.483 39.415 38.000 -0.113 0.000 1.276 101 I HN 0.911 nan 8.210 nan 0.000 0.497 102 G N 4.833 113.454 108.800 -0.298 0.000 2.367 102 G HA2 0.474 4.436 3.960 0.003 0.000 0.282 102 G HA3 0.474 4.436 3.960 0.003 0.000 0.282 102 G C -0.002 174.240 174.900 -1.096 0.000 1.140 102 G CA -0.028 44.619 45.100 -0.755 0.000 1.088 102 G HN 0.652 nan 8.290 nan 0.000 0.431 103 A N 2.546 125.076 122.820 -0.483 0.000 2.365 103 A HA 0.868 5.189 4.320 0.003 0.000 0.318 103 A C -0.064 177.538 177.584 0.030 0.000 1.091 103 A CA -0.626 51.278 52.037 -0.221 0.000 0.763 103 A CB 1.845 20.775 19.000 -0.116 0.000 1.248 103 A HN 0.686 nan 8.150 nan 0.000 0.442 104 S N 0.921 116.716 115.700 0.159 0.000 2.736 104 S HA 0.449 4.921 4.470 0.003 0.000 0.285 104 S C -0.166 174.522 174.600 0.146 0.000 1.163 104 S CA -0.771 57.556 58.200 0.212 0.000 1.025 104 S CB 1.247 64.652 63.200 0.342 0.000 1.030 104 S HN 0.941 nan 8.310 nan 0.000 0.486 105 R N 0.999 121.548 120.500 0.082 0.000 2.679 105 R HA 0.555 4.897 4.340 0.003 0.000 0.269 105 R C -0.765 175.588 176.300 0.089 0.000 1.076 105 R CA -0.591 55.536 56.100 0.047 0.000 1.160 105 R CB 0.161 30.468 30.300 0.012 0.000 1.054 105 R HN 0.285 nan 8.270 nan 0.000 0.507 106 V N 2.706 122.676 119.914 0.092 0.000 2.408 106 V HA 0.080 4.202 4.120 0.003 0.000 0.267 106 V C 0.130 176.276 176.094 0.086 0.000 1.047 106 V CA -0.482 61.885 62.300 0.112 0.000 0.937 106 V CB 0.922 32.828 31.823 0.139 0.000 0.999 106 V HN 0.718 nan 8.190 nan 0.000 0.472 107 E N 4.266 124.521 120.200 0.092 0.000 2.299 107 E HA 0.303 4.654 4.350 0.003 0.000 0.272 107 E C -0.222 176.434 176.600 0.095 0.000 1.043 107 E CA 0.154 56.617 56.400 0.104 0.000 0.895 107 E CB 1.415 31.196 29.700 0.134 0.000 1.011 107 E HN 0.638 nan 8.360 nan 0.000 0.432 108 V N -0.030 119.939 119.914 0.091 0.000 3.049 108 V HA 0.455 4.576 4.120 0.003 0.000 0.309 108 V C -0.448 175.690 176.094 0.074 0.000 1.148 108 V CA -1.157 61.187 62.300 0.073 0.000 0.990 108 V CB 2.621 34.479 31.823 0.060 0.000 1.039 108 V HN 0.379 nan 8.190 nan 0.000 0.430 109 D N 2.216 122.649 120.400 0.056 0.000 2.427 109 D HA 0.597 5.239 4.640 0.003 0.000 0.226 109 D C 0.225 176.544 176.300 0.032 0.000 1.076 109 D CA 0.376 54.404 54.000 0.046 0.000 0.849 109 D CB 1.468 42.288 40.800 0.032 0.000 1.052 109 D HN 1.068 nan 8.370 nan 0.000 0.515 110 G N 2.549 111.366 108.800 0.030 0.000 2.521 110 G HA2 0.199 4.161 3.960 0.003 0.000 0.323 110 G HA3 0.199 4.161 3.960 0.003 0.000 0.323 110 G C 0.893 175.799 174.900 0.011 0.000 1.211 110 G CA -0.419 44.692 45.100 0.018 0.000 0.979 110 G HN 0.383 nan 8.290 nan 0.000 0.490 111 K N -0.363 120.040 120.400 0.005 0.000 2.025 111 K HA 0.000 4.322 4.320 0.003 0.000 0.207 111 K C 0.719 177.317 176.600 -0.004 0.000 1.049 111 K CA 1.152 57.439 56.287 0.001 0.000 0.933 111 K CB 0.028 32.528 32.500 0.000 0.000 0.714 111 K HN 0.613 nan 8.250 nan 0.000 0.438 112 E N -0.099 120.095 120.200 -0.009 0.000 2.446 112 E HA 0.218 4.570 4.350 0.003 0.000 0.251 112 E C -0.799 175.785 176.600 -0.027 0.000 1.087 112 E CA -0.774 55.614 56.400 -0.020 0.000 0.937 112 E CB 1.091 30.774 29.700 -0.028 0.000 1.254 112 E HN -0.246 nan 8.360 nan 0.000 0.479 113 V N 2.561 122.447 119.914 -0.047 0.000 2.479 113 V HA 0.143 4.264 4.120 0.003 0.000 0.281 113 V C -2.058 173.976 176.094 -0.101 0.000 1.031 113 V CA -1.312 60.948 62.300 -0.067 0.000 1.038 113 V CB -0.071 31.696 31.823 -0.092 0.000 0.981 113 V HN 0.523 nan 8.190 nan 0.000 0.478 114 P HA 0.175 nan 4.420 nan 0.000 0.268 114 P C 0.261 177.457 177.300 -0.172 0.000 1.208 114 P CA -0.055 62.997 63.100 -0.079 0.000 0.777 114 P CB 0.711 32.394 31.700 -0.029 0.000 0.875 115 K N 0.666 120.999 120.400 -0.113 0.000 2.425 115 K HA 0.117 4.439 4.320 0.003 0.000 0.201 115 K C -0.041 176.645 176.600 0.143 0.000 1.128 115 K CA 0.229 56.449 56.287 -0.110 0.000 1.000 115 K CB 0.528 33.001 32.500 -0.045 0.000 0.961 115 K HN 0.636 nan 8.250 nan 0.000 0.555 116 D N -0.327 120.116 120.400 0.072 0.000 2.706 116 D HA 0.146 4.788 4.640 0.003 0.000 0.225 116 D C -0.797 175.524 176.300 0.034 0.000 1.241 116 D CA -0.532 53.513 54.000 0.075 0.000 0.784 116 D CB 1.305 42.143 40.800 0.064 0.000 1.521 116 D HN -0.275 nan 8.370 nan 0.000 0.461 117 M N 0.641 120.253 119.600 0.020 0.000 2.777 117 M HA 0.382 4.864 4.480 0.003 0.000 0.307 117 M C -0.691 175.595 176.300 -0.024 0.000 1.228 117 M CA -0.498 54.807 55.300 0.007 0.000 0.871 117 M CB 1.530 34.133 32.600 0.005 0.000 1.721 117 M HN 0.343 nan 8.290 nan 0.000 0.487 118 D N 1.465 121.849 120.400 -0.027 0.000 2.280 118 D HA 0.485 5.127 4.640 0.003 0.000 0.236 118 D C -1.062 175.103 176.300 -0.225 0.000 1.082 118 D CA -0.078 53.845 54.000 -0.128 0.000 0.834 118 D CB 1.985 42.758 40.800 -0.044 0.000 1.100 118 D HN 0.165 nan 8.370 nan 0.000 0.486 119 V N 3.762 123.446 119.914 -0.383 0.000 2.547 119 V HA 0.407 4.529 4.120 0.003 0.000 0.299 119 V C -0.735 174.987 176.094 -0.621 0.000 1.040 119 V CA -0.611 61.497 62.300 -0.319 0.000 0.913 119 V CB 1.253 32.980 31.823 -0.160 0.000 0.992 119 V HN 0.416 nan 8.190 nan 0.000 0.449 120 Y N 3.001 123.334 120.300 0.055 0.000 2.512 120 Y HA 0.576 5.128 4.550 0.002 0.000 0.348 120 Y C -0.104 175.810 175.900 0.024 0.000 0.990 120 Y CA -1.151 56.980 58.100 0.052 0.000 1.033 120 Y CB 1.971 40.480 38.460 0.081 0.000 1.259 120 Y HN 0.341 nan 8.280 nan 0.000 0.461 121 I N 4.040 124.696 120.570 0.143 0.000 2.291 121 I HA 0.023 4.195 4.170 0.003 0.000 0.292 121 I C 0.175 176.324 176.117 0.055 0.000 1.064 121 I CA -0.648 60.639 61.300 -0.022 0.000 1.269 121 I CB -0.140 37.836 38.000 -0.041 0.000 1.418 121 I HN 0.794 nan 8.210 nan 0.000 0.485 122 Y N 5.731 126.112 120.300 0.135 0.000 2.448 122 Y HA 0.186 4.737 4.550 0.002 0.000 0.289 122 Y C 0.133 176.150 175.900 0.194 0.000 1.114 122 Y CA -0.312 57.870 58.100 0.137 0.000 1.235 122 Y CB -0.336 38.196 38.460 0.119 0.000 1.045 122 Y HN 0.412 nan 8.280 nan 0.000 0.554 123 Y N 1.444 121.726 120.300 -0.030 0.000 2.441 123 Y HA 0.548 5.100 4.550 0.003 0.000 0.334 123 Y C -1.396 174.468 175.900 -0.060 0.000 1.061 123 Y CA -2.374 55.753 58.100 0.046 0.000 1.032 123 Y CB 1.628 40.198 38.460 0.184 0.000 1.266 123 Y HN -0.015 nan 8.280 nan 0.000 0.441 124 K N 5.169 125.153 120.400 -0.693 0.000 2.507 124 K HA 0.593 4.915 4.320 0.003 0.000 0.251 124 K C -2.008 174.193 176.600 -0.666 0.000 0.943 124 K CA -0.862 55.100 56.287 -0.542 0.000 0.794 124 K CB 1.346 33.687 32.500 -0.265 0.000 1.188 124 K HN 0.535 nan 8.250 nan 0.000 0.428 125 K N 5.921 126.029 120.400 -0.487 0.000 2.729 125 K HA 0.314 4.636 4.320 0.003 0.000 0.269 125 K C -1.464 175.055 176.600 -0.136 0.000 1.065 125 K CA -0.475 55.635 56.287 -0.296 0.000 1.000 125 K CB 0.390 32.732 32.500 -0.262 0.000 1.283 125 K HN 0.655 nan 8.250 nan 0.000 0.491 126 I N 0.588 121.098 120.570 -0.100 0.000 2.785 126 I HA 0.786 4.958 4.170 0.003 0.000 0.302 126 I C -2.126 173.967 176.117 -0.042 0.000 1.069 126 I CA -2.370 58.893 61.300 -0.061 0.000 1.045 126 I CB 1.639 39.600 38.000 -0.065 0.000 1.236 126 I HN 0.346 nan 8.210 nan 0.000 0.429 127 P HA 0.210 nan 4.420 nan 0.000 0.302 127 P C -1.305 175.979 177.300 -0.027 0.000 1.301 127 P CA -0.199 62.887 63.100 -0.023 0.000 0.745 127 P CB 0.267 31.955 31.700 -0.020 0.000 1.331 128 D N -0.466 119.921 120.400 -0.023 0.000 2.365 128 D HA 0.225 4.866 4.640 0.003 0.000 0.237 128 D C -0.439 175.846 176.300 -0.026 0.000 1.190 128 D CA -0.135 53.851 54.000 -0.023 0.000 0.867 128 D CB -0.359 40.430 40.800 -0.019 0.000 1.050 128 D HN 0.124 nan 8.370 nan 0.000 0.491 129 I N 4.639 125.193 120.570 -0.027 0.000 2.329 129 I HA 0.133 4.305 4.170 0.003 0.000 0.295 129 I C 0.501 176.603 176.117 -0.025 0.000 1.109 129 I CA -0.370 60.913 61.300 -0.028 0.000 1.297 129 I CB 0.275 38.259 38.000 -0.028 0.000 1.433 129 I HN 0.204 nan 8.210 nan 0.000 0.509 130 R N 5.572 126.057 120.500 -0.025 0.000 2.413 130 R HA 0.307 4.649 4.340 0.003 0.000 0.333 130 R C 0.510 176.796 176.300 -0.023 0.000 1.074 130 R CA -0.369 55.717 56.100 -0.023 0.000 0.982 130 R CB 0.253 30.539 30.300 -0.023 0.000 0.981 130 R HN 0.709 nan 8.270 nan 0.000 0.452 131 A N 3.143 125.950 122.820 -0.022 0.000 2.586 131 A HA -0.059 4.263 4.320 0.003 0.000 0.231 131 A C 0.695 178.265 177.584 -0.023 0.000 1.055 131 A CA 0.376 52.399 52.037 -0.023 0.000 0.756 131 A CB 0.022 19.008 19.000 -0.024 0.000 0.988 131 A HN 0.973 nan 8.150 nan 0.000 0.509 132 K N -0.442 119.943 120.400 -0.025 0.000 3.445 132 K HA -0.236 4.086 4.320 0.003 0.000 0.316 132 K C 0.703 177.292 176.600 -0.018 0.000 1.278 132 K CA 1.363 57.636 56.287 -0.023 0.000 0.976 132 K CB -1.638 30.848 32.500 -0.024 0.000 1.238 132 K HN 0.488 nan 8.250 nan 0.000 0.430 133 V N -0.206 119.697 119.914 -0.020 0.000 3.090 133 V HA 0.040 4.162 4.120 0.003 0.000 0.237 133 V C 0.527 176.604 176.094 -0.028 0.000 1.209 133 V CA 0.423 62.710 62.300 -0.022 0.000 1.209 133 V CB 0.375 32.185 31.823 -0.023 0.000 0.971 133 V HN 0.148 nan 8.190 nan 0.000 0.477 134 D N 2.013 122.394 120.400 -0.031 0.000 2.304 134 D HA 0.218 4.859 4.640 0.003 0.000 0.250 134 D C -0.388 175.890 176.300 -0.037 0.000 1.107 134 D CA 0.077 54.051 54.000 -0.044 0.000 0.885 134 D CB 0.599 41.372 40.800 -0.045 0.000 1.192 134 D HN 0.219 nan 8.370 nan 0.000 0.436 135 N N 1.497 120.156 118.700 -0.069 0.000 2.462 135 N HA 0.154 4.896 4.740 0.003 0.000 0.242 135 N C -0.596 174.866 175.510 -0.080 0.000 1.010 135 N CA -0.291 52.728 53.050 -0.052 0.000 0.939 135 N CB 1.650 40.060 38.487 -0.129 0.000 1.127 135 N HN 0.099 nan 8.380 nan 0.000 0.509 136 V N 4.022 123.934 119.914 -0.004 0.000 2.465 136 V HA 0.396 4.517 4.120 0.003 0.000 0.279 136 V C 0.571 176.670 176.094 0.008 0.000 1.045 136 V CA -0.478 61.809 62.300 -0.022 0.000 0.938 136 V CB 1.086 32.906 31.823 -0.004 0.000 0.986 136 V HN 0.441 nan 8.190 nan 0.000 0.467 137 I N 6.121 126.657 120.570 -0.056 0.000 2.382 137 I HA 0.468 4.640 4.170 0.003 0.000 0.286 137 I C -0.493 175.618 176.117 -0.010 0.000 1.002 137 I CA -0.260 61.018 61.300 -0.037 0.000 1.135 137 I CB 1.478 39.393 38.000 -0.142 0.000 1.288 137 I HN 0.418 nan 8.210 nan 0.000 0.448 138 I N 5.703 126.285 120.570 0.020 0.000 2.336 138 I HA 0.596 4.767 4.170 0.003 0.000 0.292 138 I C 0.294 176.430 176.117 0.032 0.000 0.991 138 I CA -0.409 60.899 61.300 0.013 0.000 1.227 138 I CB 1.647 39.646 38.000 -0.001 0.000 1.366 138 I HN 0.582 nan 8.210 nan 0.000 0.466 139 A N 4.601 127.440 122.820 0.032 0.000 2.337 139 A HA 0.741 5.063 4.320 0.003 0.000 0.329 139 A C -1.110 176.504 177.584 0.051 0.000 1.146 139 A CA -0.339 51.726 52.037 0.046 0.000 0.800 139 A CB 1.309 20.336 19.000 0.046 0.000 1.220 139 A HN 0.687 nan 8.150 nan 0.000 0.472 140 D N 2.000 122.435 120.400 0.058 0.000 2.688 140 D HA 0.388 5.030 4.640 0.003 0.000 0.210 140 D C -2.379 173.961 176.300 0.067 0.000 1.333 140 D CA -0.955 53.082 54.000 0.062 0.000 0.920 140 D CB 1.992 42.821 40.800 0.049 0.000 1.554 140 D HN 0.078 nan 8.370 nan 0.000 0.579 141 P HA -0.085 nan 4.420 nan 0.000 0.216 141 P C 0.123 177.467 177.300 0.074 0.000 1.154 141 P CA 1.301 64.447 63.100 0.076 0.000 0.865 141 P CB 0.198 31.961 31.700 0.105 0.000 0.789 142 M N -0.910 118.730 119.600 0.067 0.000 2.393 142 M HA 0.357 4.839 4.480 0.003 0.000 0.316 142 M C -0.502 175.816 176.300 0.031 0.000 1.087 142 M CA -0.636 54.694 55.300 0.049 0.000 0.937 142 M CB 2.169 34.791 32.600 0.036 0.000 1.668 142 M HN -0.220 nan 8.290 nan 0.000 0.438 143 I N 1.777 122.366 120.570 0.031 0.000 2.466 143 I HA 0.431 4.603 4.170 0.003 0.000 0.279 143 I C 0.594 176.729 176.117 0.030 0.000 1.033 143 I CA -0.241 61.075 61.300 0.026 0.000 1.123 143 I CB 1.663 39.680 38.000 0.030 0.000 1.237 143 I HN 0.879 nan 8.210 nan 0.000 0.460 144 A N 3.981 126.813 122.820 0.019 0.000 2.054 144 A HA 0.033 4.354 4.320 0.003 0.000 0.221 144 A C 1.854 179.517 177.584 0.131 0.000 1.587 144 A CA 1.211 53.273 52.037 0.041 0.000 0.664 144 A CB -0.503 18.474 19.000 -0.037 0.000 1.248 144 A HN 0.598 nan 8.150 nan 0.000 0.527 145 T N -3.670 110.956 114.554 0.120 0.000 3.107 145 T HA 0.452 4.804 4.350 0.003 0.000 0.249 145 T C 1.042 175.821 174.700 0.133 0.000 1.096 145 T CA 1.158 63.407 62.100 0.249 0.000 1.012 145 T CB 0.351 69.321 68.868 0.169 0.000 0.977 145 T HN 1.882 nan 8.240 nan 0.000 0.527 146 A N 0.646 123.495 122.820 0.049 0.000 3.420 146 A HA -0.269 4.053 4.320 0.003 0.000 0.269 146 A C 1.928 179.516 177.584 0.007 0.000 1.122 146 A CA 1.430 53.468 52.037 0.001 0.000 1.023 146 A CB -2.642 16.323 19.000 -0.059 0.000 1.099 146 A HN 0.605 nan 8.150 nan 0.000 0.860 147 S N -0.901 114.811 115.700 0.021 0.000 2.383 147 S HA -0.159 4.313 4.470 0.003 0.000 0.229 147 S C 1.905 176.496 174.600 -0.016 0.000 1.030 147 S CA 2.118 60.321 58.200 0.004 0.000 1.002 147 S CB -0.431 62.771 63.200 0.003 0.000 0.829 147 S HN 0.860 nan 8.310 nan 0.000 0.467 148 T N 2.423 116.969 114.554 -0.013 0.000 2.701 148 T HA 0.010 4.361 4.350 0.003 0.000 0.263 148 T C 1.901 176.591 174.700 -0.017 0.000 1.040 148 T CA 1.037 63.126 62.100 -0.018 0.000 1.147 148 T CB -0.259 68.607 68.868 -0.004 0.000 0.865 148 T HN 0.187 nan 8.240 nan 0.000 0.426 149 M N 0.960 120.556 119.600 -0.008 0.000 2.108 149 M HA 0.014 4.496 4.480 0.003 0.000 0.261 149 M C 2.301 178.591 176.300 -0.017 0.000 1.066 149 M CA 1.371 56.664 55.300 -0.013 0.000 1.107 149 M CB -1.410 31.187 32.600 -0.006 0.000 1.356 149 M HN 0.254 nan 8.290 nan 0.000 0.406 150 L N -0.720 120.508 121.223 0.008 0.000 2.046 150 L HA -0.244 4.097 4.340 0.003 0.000 0.208 150 L C 2.498 179.380 176.870 0.022 0.000 1.077 150 L CA 1.141 56.011 54.840 0.049 0.000 0.747 150 L CB -0.784 41.313 42.059 0.064 0.000 0.896 150 L HN 0.202 nan 8.230 nan 0.000 0.432 151 K N 0.190 120.582 120.400 -0.013 0.000 2.057 151 K HA -0.125 4.196 4.320 0.003 0.000 0.207 151 K C 1.833 178.411 176.600 -0.037 0.000 1.049 151 K CA 1.365 57.633 56.287 -0.033 0.000 0.931 151 K CB -0.415 32.044 32.500 -0.068 0.000 0.714 151 K HN 0.057 nan 8.250 nan 0.000 0.440 152 V N 0.851 120.738 119.914 -0.046 0.000 2.270 152 V HA -0.214 3.908 4.120 0.003 0.000 0.245 152 V C 2.303 178.357 176.094 -0.068 0.000 1.043 152 V CA 1.731 63.997 62.300 -0.057 0.000 1.014 152 V CB -0.446 31.344 31.823 -0.055 0.000 0.645 152 V HN 0.256 nan 8.190 nan 0.000 0.447 153 L N -0.004 121.163 121.223 -0.094 0.000 2.079 153 L HA -0.243 4.099 4.340 0.003 0.000 0.210 153 L C 2.577 179.374 176.870 -0.123 0.000 1.081 153 L CA 1.870 56.599 54.840 -0.185 0.000 0.752 153 L CB -0.637 41.201 42.059 -0.368 0.000 0.896 153 L HN 0.455 nan 8.230 nan 0.000 0.433 154 E N 0.717 120.905 120.200 -0.020 0.000 2.284 154 E HA -0.278 4.074 4.350 0.003 0.000 0.200 154 E C 1.420 178.034 176.600 0.024 0.000 1.008 154 E CA 1.746 58.176 56.400 0.051 0.000 0.829 154 E CB 0.192 29.919 29.700 0.045 0.000 0.744 154 E HN 0.742 nan 8.360 nan 0.000 0.491 155 E N -2.032 118.159 120.200 -0.015 0.000 2.676 155 E HA 0.055 4.407 4.350 0.003 0.000 0.225 155 E C 1.340 177.923 176.600 -0.029 0.000 0.944 155 E CA 0.027 56.418 56.400 -0.015 0.000 1.156 155 E CB 0.506 30.194 29.700 -0.019 0.000 1.117 155 E HN 0.034 nan 8.360 nan 0.000 0.523 156 V N 0.905 120.790 119.914 -0.048 0.000 2.649 156 V HA -0.127 3.995 4.120 0.003 0.000 0.248 156 V C 2.227 178.304 176.094 -0.028 0.000 1.054 156 V CA 1.136 63.409 62.300 -0.045 0.000 1.073 156 V CB 0.314 32.100 31.823 -0.062 0.000 0.699 156 V HN 0.203 nan 8.190 nan 0.000 0.463 157 V N 0.128 120.024 119.914 -0.031 0.000 2.407 157 V HA -0.286 3.836 4.120 0.003 0.000 0.248 157 V C 2.429 178.535 176.094 0.019 0.000 1.055 157 V CA 1.880 64.192 62.300 0.019 0.000 1.049 157 V CB -0.804 31.058 31.823 0.064 0.000 0.662 157 V HN 0.555 nan 8.190 nan 0.000 0.455 158 K N 0.765 121.173 120.400 0.013 0.000 2.059 158 K HA -0.233 4.089 4.320 0.003 0.000 0.212 158 K C 2.158 178.754 176.600 -0.005 0.000 1.050 158 K CA 1.789 58.081 56.287 0.007 0.000 0.927 158 K CB -0.509 31.993 32.500 0.002 0.000 0.714 158 K HN 0.497 nan 8.250 nan 0.000 0.447 159 A N 1.430 124.243 122.820 -0.011 0.000 2.216 159 A HA -0.148 4.174 4.320 0.003 0.000 0.214 159 A C 0.521 178.094 177.584 -0.018 0.000 1.160 159 A CA 0.851 52.878 52.037 -0.016 0.000 0.725 159 A CB -0.728 18.260 19.000 -0.019 0.000 0.784 159 A HN 0.612 nan 8.150 nan 0.000 0.472 160 N N -1.193 117.495 118.700 -0.019 0.000 2.642 160 N HA -0.112 4.630 4.740 0.003 0.000 0.269 160 N C -2.760 172.733 175.510 -0.029 0.000 1.073 160 N CA 0.506 53.534 53.050 -0.036 0.000 0.748 160 N CB -0.793 37.667 38.487 -0.046 0.000 0.894 160 N HN 0.266 nan 8.380 nan 0.000 0.548 161 P HA 0.060 nan 4.420 nan 0.000 0.275 161 P C 0.650 177.951 177.300 0.002 0.000 1.266 161 P CA -0.491 62.609 63.100 -0.001 0.000 0.793 161 P CB 0.650 32.360 31.700 0.018 0.000 1.074 162 K N 0.370 120.772 120.400 0.004 0.000 2.026 162 K HA -0.082 4.240 4.320 0.003 0.000 0.208 162 K C 0.300 176.928 176.600 0.046 0.000 1.048 162 K CA 1.427 57.720 56.287 0.010 0.000 0.929 162 K CB 0.149 32.651 32.500 0.002 0.000 0.713 162 K HN 0.320 nan 8.250 nan 0.000 0.439 163 R N -0.615 119.924 120.500 0.065 0.000 2.764 163 R HA 0.483 4.825 4.340 0.003 0.000 0.270 163 R C -1.158 175.216 176.300 0.124 0.000 1.014 163 R CA -0.781 55.380 56.100 0.100 0.000 0.904 163 R CB 1.839 32.134 30.300 -0.008 0.000 1.236 163 R HN 0.011 nan 8.270 nan 0.000 0.466 164 I N 2.119 122.768 120.570 0.131 0.000 2.497 164 I HA 0.311 4.482 4.170 0.003 0.000 0.284 164 I C -1.346 174.809 176.117 0.064 0.000 1.060 164 I CA -0.646 60.722 61.300 0.113 0.000 1.071 164 I CB 1.376 39.432 38.000 0.094 0.000 1.216 164 I HN 0.413 nan 8.210 nan 0.000 0.442 165 Y N 6.186 126.490 120.300 0.006 0.000 2.361 165 Y HA 0.586 5.138 4.550 0.004 0.000 0.332 165 Y C 0.157 176.078 175.900 0.035 0.000 1.101 165 Y CA -0.558 57.569 58.100 0.045 0.000 1.137 165 Y CB 1.663 40.056 38.460 -0.111 0.000 1.207 165 Y HN 0.323 nan 8.280 nan 0.000 0.463 166 I N 3.367 124.090 120.570 0.256 0.000 2.474 166 I HA 0.506 4.678 4.170 0.003 0.000 0.294 166 I C -1.160 175.087 176.117 0.218 0.000 1.005 166 I CA -1.011 60.387 61.300 0.164 0.000 1.113 166 I CB 1.731 39.793 38.000 0.104 0.000 1.289 166 I HN 0.213 nan 8.210 nan 0.000 0.436 167 V N 4.830 124.832 119.914 0.145 0.000 2.531 167 V HA 0.613 4.735 4.120 0.003 0.000 0.301 167 V C -0.309 175.854 176.094 0.115 0.000 1.034 167 V CA -0.389 62.002 62.300 0.150 0.000 0.865 167 V CB 1.757 33.630 31.823 0.084 0.000 0.995 167 V HN 0.899 nan 8.190 nan 0.000 0.424 168 S N 4.306 120.083 115.700 0.128 0.000 2.638 168 S HA 0.662 5.134 4.470 0.003 0.000 0.274 168 S C 0.173 174.828 174.600 0.090 0.000 1.157 168 S CA -0.832 57.424 58.200 0.094 0.000 0.826 168 S CB 1.911 65.162 63.200 0.084 0.000 1.139 168 S HN 0.256 nan 8.310 nan 0.000 0.474 169 I N 0.327 120.938 120.570 0.067 0.000 2.429 169 I HA 0.357 4.529 4.170 0.003 0.000 0.247 169 I C 0.549 176.703 176.117 0.061 0.000 1.099 169 I CA 0.971 62.304 61.300 0.054 0.000 1.422 169 I CB -0.868 37.148 38.000 0.027 0.000 1.112 169 I HN 0.582 nan 8.210 nan 0.000 0.430 170 I N -0.098 120.510 120.570 0.063 0.000 2.619 170 I HA 0.293 4.464 4.170 0.003 0.000 0.292 170 I C -0.701 175.451 176.117 0.058 0.000 1.100 170 I CA -0.216 61.120 61.300 0.060 0.000 1.043 170 I CB 2.278 40.316 38.000 0.062 0.000 1.239 170 I HN -0.142 nan 8.210 nan 0.000 0.420 171 S N 2.563 118.295 115.700 0.053 0.000 2.536 171 S HA 0.485 4.956 4.470 0.003 0.000 0.287 171 S C -0.361 174.268 174.600 0.048 0.000 1.101 171 S CA -0.777 57.452 58.200 0.048 0.000 0.950 171 S CB 2.008 65.234 63.200 0.043 0.000 1.056 171 S HN 0.736 nan 8.310 nan 0.000 0.481 172 S N 0.786 116.521 115.700 0.058 0.000 2.592 172 S HA 0.251 4.723 4.470 0.003 0.000 0.271 172 S C 0.971 175.615 174.600 0.073 0.000 1.326 172 S CA -0.508 57.739 58.200 0.077 0.000 1.024 172 S CB 0.852 64.120 63.200 0.114 0.000 0.921 172 S HN 0.858 nan 8.310 nan 0.000 0.527 173 E N 0.883 121.128 120.200 0.075 0.000 2.130 173 E HA -0.256 4.096 4.350 0.003 0.000 0.196 173 E C 1.482 178.129 176.600 0.078 0.000 0.998 173 E CA 1.477 57.912 56.400 0.059 0.000 0.806 173 E CB -0.278 29.457 29.700 0.058 0.000 0.738 173 E HN 0.888 nan 8.360 nan 0.000 0.459 174 Y N 0.453 120.752 120.300 -0.002 0.000 2.114 174 Y HA -0.114 4.437 4.550 0.003 0.000 0.284 174 Y C 2.139 178.036 175.900 -0.005 0.000 1.143 174 Y CA 2.142 60.240 58.100 -0.004 0.000 1.135 174 Y CB -0.873 37.586 38.460 -0.003 0.000 0.980 174 Y HN 0.068 nan 8.280 nan 0.000 0.499 175 G N -0.283 108.476 108.800 -0.068 0.000 2.459 175 G HA2 -0.255 3.707 3.960 0.003 0.000 0.217 175 G HA3 -0.255 3.707 3.960 0.003 0.000 0.217 175 G C 1.749 176.558 174.900 -0.151 0.000 1.183 175 G CA 1.675 46.683 45.100 -0.153 0.000 0.776 175 G HN 0.372 nan 8.290 nan 0.000 0.552 176 V N 1.817 121.686 119.914 -0.076 0.000 2.324 176 V HA -0.255 3.867 4.120 0.003 0.000 0.250 176 V C 2.702 178.736 176.094 -0.100 0.000 1.060 176 V CA 2.066 64.328 62.300 -0.063 0.000 1.042 176 V CB -0.534 31.269 31.823 -0.033 0.000 0.650 176 V HN 0.350 nan 8.190 nan 0.000 0.450 177 N N 0.166 118.789 118.700 -0.128 0.000 2.106 177 N HA -0.162 4.580 4.740 0.003 0.000 0.188 177 N C 1.855 177.253 175.510 -0.187 0.000 1.029 177 N CA 1.397 54.365 53.050 -0.136 0.000 0.848 177 N CB -0.387 38.032 38.487 -0.114 0.000 1.007 177 N HN 0.487 nan 8.380 nan 0.000 0.423 178 K N 0.727 120.942 120.400 -0.309 0.000 2.103 178 K HA -0.012 4.309 4.320 0.003 0.000 0.207 178 K C 1.985 178.480 176.600 -0.175 0.000 1.048 178 K CA 0.826 56.926 56.287 -0.312 0.000 0.930 178 K CB -0.028 32.163 32.500 -0.514 0.000 0.716 178 K HN 0.107 nan 8.250 nan 0.000 0.444 179 I N 0.707 121.202 120.570 -0.125 0.000 2.162 179 I HA -0.264 3.908 4.170 0.003 0.000 0.238 179 I C 2.059 178.153 176.117 -0.038 0.000 1.076 179 I CA 0.968 62.249 61.300 -0.031 0.000 1.353 179 I CB -0.184 37.806 38.000 -0.017 0.000 1.063 179 I HN 0.124 nan 8.210 nan 0.000 0.408 180 L N 0.693 121.870 121.223 -0.076 0.000 2.353 180 L HA -0.162 4.180 4.340 0.003 0.000 0.220 180 L C 2.532 179.342 176.870 -0.099 0.000 1.133 180 L CA 1.285 56.069 54.840 -0.094 0.000 0.798 180 L CB -0.581 41.420 42.059 -0.096 0.000 0.922 180 L HN 0.398 nan 8.230 nan 0.000 0.445 181 S N -1.083 114.551 115.700 -0.110 0.000 2.478 181 S HA -0.079 4.393 4.470 0.003 0.000 0.222 181 S C 1.847 176.358 174.600 -0.148 0.000 1.008 181 S CA 0.269 58.403 58.200 -0.110 0.000 0.928 181 S CB 0.168 63.305 63.200 -0.105 0.000 0.781 181 S HN 0.224 nan 8.310 nan 0.000 0.518 182 K N 0.912 121.181 120.400 -0.218 0.000 2.242 182 K HA 0.217 4.539 4.320 0.003 0.000 0.200 182 K C -0.589 175.650 176.600 -0.601 0.000 1.050 182 K CA 0.496 56.522 56.287 -0.435 0.000 0.981 182 K CB -0.019 32.154 32.500 -0.544 0.000 0.795 182 K HN 0.527 nan 8.250 nan 0.000 0.477 183 Y N -0.212 120.011 120.300 -0.129 0.000 2.535 183 Y HA 0.324 4.876 4.550 0.004 0.000 0.351 183 Y C -2.197 173.424 175.900 -0.464 0.000 1.050 183 Y CA -2.206 55.708 58.100 -0.310 0.000 1.168 183 Y CB 1.655 39.769 38.460 -0.577 0.000 1.116 183 Y HN 0.038 nan 8.280 nan 0.000 0.654 184 P HA -0.217 nan 4.420 nan 0.000 0.220 184 P C 1.150 178.415 177.300 -0.059 0.000 1.144 184 P CA 1.585 64.656 63.100 -0.048 0.000 0.800 184 P CB -0.153 31.566 31.700 0.032 0.000 0.772 185 F N -2.781 117.178 119.950 0.015 0.000 2.780 185 F HA 0.221 4.750 4.527 0.003 0.000 0.299 185 F C 0.821 176.615 175.800 -0.010 0.000 1.146 185 F CA -0.554 57.439 58.000 -0.011 0.000 1.428 185 F CB -1.080 37.941 39.000 0.036 0.000 1.115 185 F HN -0.261 nan 8.300 nan 0.000 0.583 186 I N 1.172 121.399 120.570 -0.571 0.000 2.634 186 I HA -0.056 4.116 4.170 0.003 0.000 0.284 186 I C -0.619 175.432 176.117 -0.110 0.000 1.124 186 I CA -0.192 60.920 61.300 -0.312 0.000 1.417 186 I CB 0.394 38.179 38.000 -0.359 0.000 1.396 186 I HN 0.023 nan 8.210 nan 0.000 0.571 187 Y N 6.368 126.565 120.300 -0.173 0.000 2.518 187 Y HA 0.247 4.799 4.550 0.003 0.000 0.344 187 Y C -0.036 175.983 175.900 0.199 0.000 0.982 187 Y CA -0.799 57.285 58.100 -0.026 0.000 1.234 187 Y CB 0.885 39.105 38.460 -0.400 0.000 1.114 187 Y HN 0.342 nan 8.280 nan 0.000 0.515 188 L N 5.566 126.959 121.223 0.284 0.000 2.257 188 L HA 0.490 4.832 4.340 0.003 0.000 0.290 188 L C -1.546 175.507 176.870 0.304 0.000 1.044 188 L CA -0.685 54.317 54.840 0.269 0.000 0.810 188 L CB -0.512 41.604 42.059 0.095 0.000 1.193 188 L HN 0.242 nan 8.230 nan 0.000 0.425 189 F N 3.596 123.668 119.950 0.203 0.000 2.436 189 F HA 0.722 5.251 4.527 0.004 0.000 0.340 189 F C 0.706 176.586 175.800 0.133 0.000 1.113 189 F CA -0.292 57.827 58.000 0.198 0.000 1.022 189 F CB 2.026 41.124 39.000 0.164 0.000 1.128 189 F HN 0.514 nan 8.300 nan 0.000 0.466 190 T N 1.988 116.684 114.554 0.237 0.000 2.889 190 T HA 0.390 4.741 4.350 0.003 0.000 0.315 190 T C 0.239 175.016 174.700 0.129 0.000 1.291 190 T CA -0.480 61.715 62.100 0.160 0.000 1.028 190 T CB 1.438 70.369 68.868 0.105 0.000 1.235 190 T HN 0.219 nan 8.240 nan 0.000 0.491 191 V N 1.697 121.674 119.914 0.105 0.000 2.649 191 V HA 0.516 4.638 4.120 0.003 0.000 0.248 191 V C 1.026 177.158 176.094 0.064 0.000 1.054 191 V CA 1.335 63.687 62.300 0.086 0.000 1.073 191 V CB -0.233 31.632 31.823 0.070 0.000 0.699 191 V HN 0.981 nan 8.190 nan 0.000 0.463 192 A N -0.483 122.372 122.820 0.058 0.000 2.594 192 A HA 0.758 5.080 4.320 0.003 0.000 0.295 192 A C -1.261 176.349 177.584 0.043 0.000 1.071 192 A CA -0.457 51.607 52.037 0.045 0.000 0.685 192 A CB 1.383 20.408 19.000 0.042 0.000 1.285 192 A HN 0.125 nan 8.150 nan 0.000 0.405 193 I N 2.331 122.921 120.570 0.033 0.000 2.390 193 I HA 0.269 4.441 4.170 0.003 0.000 0.283 193 I C -0.982 175.155 176.117 0.033 0.000 1.016 193 I CA -0.610 60.709 61.300 0.032 0.000 1.151 193 I CB 1.497 39.510 38.000 0.020 0.000 1.293 193 I HN 0.515 nan 8.210 nan 0.000 0.458 194 D N 8.558 128.982 120.400 0.041 0.000 2.283 194 D HA 0.200 4.841 4.640 0.003 0.000 0.248 194 D C -1.258 175.068 176.300 0.043 0.000 1.072 194 D CA -1.765 52.260 54.000 0.041 0.000 0.929 194 D CB 1.391 42.218 40.800 0.046 0.000 1.182 194 D HN 0.265 nan 8.370 nan 0.000 0.433 195 P HA -0.136 nan 4.420 nan 0.000 0.214 195 P C 0.075 177.399 177.300 0.041 0.000 1.162 195 P CA 1.434 64.556 63.100 0.036 0.000 0.879 195 P CB 0.525 32.241 31.700 0.027 0.000 0.786 196 E N -1.137 119.086 120.200 0.038 0.000 2.423 196 E HA 0.638 4.989 4.350 0.003 0.000 0.269 196 E C -0.880 175.742 176.600 0.036 0.000 0.948 196 E CA -1.114 55.305 56.400 0.031 0.000 0.802 196 E CB 1.458 31.168 29.700 0.017 0.000 1.339 196 E HN -0.070 nan 8.360 nan 0.000 0.445 197 L N 1.238 122.472 121.223 0.019 0.000 2.323 197 L HA 0.459 4.801 4.340 0.003 0.000 0.265 197 L C -0.234 176.652 176.870 0.026 0.000 1.012 197 L CA -1.165 53.691 54.840 0.028 0.000 0.820 197 L CB 1.629 43.686 42.059 -0.003 0.000 1.334 197 L HN 0.700 nan 8.230 nan 0.000 0.427 198 N N -0.634 118.104 118.700 0.063 0.000 2.566 198 N HA 0.203 4.945 4.740 0.003 0.000 0.299 198 N C 0.229 175.768 175.510 0.047 0.000 1.277 198 N CA -0.761 52.320 53.050 0.052 0.000 0.965 198 N CB 0.173 38.700 38.487 0.067 0.000 1.142 198 N HN 0.380 nan 8.380 nan 0.000 0.596 199 N N -0.381 118.341 118.700 0.036 0.000 2.364 199 N HA -0.090 4.652 4.740 0.003 0.000 0.183 199 N C 0.388 175.933 175.510 0.059 0.000 1.022 199 N CA 0.929 53.997 53.050 0.030 0.000 0.883 199 N CB -0.035 38.462 38.487 0.017 0.000 0.965 199 N HN 0.594 nan 8.380 nan 0.000 0.438 200 K N -0.218 120.250 120.400 0.112 0.000 2.393 200 K HA 0.143 4.465 4.320 0.003 0.000 0.193 200 K C 0.687 177.428 176.600 0.236 0.000 1.026 200 K CA 0.311 56.708 56.287 0.184 0.000 1.064 200 K CB 0.591 33.215 32.500 0.207 0.000 0.833 200 K HN 0.146 nan 8.250 nan 0.000 0.521 201 G N 1.204 110.103 108.800 0.165 0.000 2.164 201 G HA2 -0.243 3.719 3.960 0.003 0.000 0.212 201 G HA3 -0.243 3.719 3.960 0.003 0.000 0.212 201 G C -0.733 174.129 174.900 -0.063 0.000 1.031 201 G CA -0.464 44.659 45.100 0.039 0.000 0.730 201 G HN 0.161 nan 8.290 nan 0.000 0.501 202 Y N -0.425 119.883 120.300 0.014 0.000 2.387 202 Y HA 0.650 5.201 4.550 0.002 0.000 0.336 202 Y C 1.280 177.193 175.900 0.022 0.000 1.067 202 Y CA -1.234 56.878 58.100 0.020 0.000 1.114 202 Y CB 1.048 39.515 38.460 0.011 0.000 1.208 202 Y HN 0.172 nan 8.280 nan 0.000 0.458 203 I N 4.627 125.264 120.570 0.113 0.000 2.556 203 I HA 0.070 4.242 4.170 0.003 0.000 0.284 203 I C -0.640 175.538 176.117 0.101 0.000 1.114 203 I CA 0.245 61.598 61.300 0.088 0.000 1.418 203 I CB 0.237 38.276 38.000 0.066 0.000 1.394 203 I HN 0.311 nan 8.210 nan 0.000 0.552 204 L N 8.582 129.849 121.223 0.074 0.000 2.333 204 L HA 0.341 4.683 4.340 0.003 0.000 0.280 204 L C -1.783 175.115 176.870 0.045 0.000 1.004 204 L CA -1.367 53.507 54.840 0.058 0.000 0.820 204 L CB 1.772 43.859 42.059 0.046 0.000 1.247 204 L HN 0.333 nan 8.230 nan 0.000 0.416 205 P HA -0.058 nan 4.420 nan 0.000 0.217 205 P C 0.924 178.255 177.300 0.053 0.000 1.151 205 P CA 1.088 64.210 63.100 0.038 0.000 0.828 205 P CB 0.230 31.948 31.700 0.029 0.000 0.788 206 G N 0.143 108.980 108.800 0.061 0.000 2.564 206 G HA2 -0.170 3.792 3.960 0.003 0.000 0.273 206 G HA3 -0.170 3.792 3.960 0.003 0.000 0.273 206 G C -0.185 174.765 174.900 0.083 0.000 1.242 206 G CA 0.406 45.554 45.100 0.080 0.000 0.951 206 G HN 0.403 nan 8.290 nan 0.000 0.564 207 L N -2.652 118.635 121.223 0.107 0.000 3.631 207 L HA 0.692 5.034 4.340 0.003 0.000 0.346 207 L C 1.055 177.976 176.870 0.084 0.000 1.329 207 L CA 0.756 55.663 54.840 0.112 0.000 1.018 207 L CB 0.032 42.206 42.059 0.190 0.000 1.412 207 L HN 2.800 nan 8.230 nan 0.000 0.618 208 G N 0.534 109.393 108.800 0.098 0.000 2.615 208 G HA2 -0.196 3.766 3.960 0.003 0.000 0.218 208 G HA3 -0.196 3.766 3.960 0.003 0.000 0.218 208 G C -0.957 174.058 174.900 0.190 0.000 1.339 208 G CA 0.032 45.181 45.100 0.082 0.000 0.884 208 G HN 0.561 nan 8.290 nan 0.000 0.559 209 D N 0.708 121.201 120.400 0.155 0.000 2.316 209 D HA 0.654 5.296 4.640 0.003 0.000 0.245 209 D C 1.408 177.728 176.300 0.033 0.000 1.171 209 D CA 1.066 55.199 54.000 0.221 0.000 0.856 209 D CB 0.974 41.912 40.800 0.229 0.000 1.090 209 D HN 0.991 nan 8.370 nan 0.000 0.476 210 A N 3.623 126.485 122.820 0.071 0.000 1.903 210 A HA -0.155 4.167 4.320 0.003 0.000 0.219 210 A C 2.127 179.689 177.584 -0.036 0.000 1.191 210 A CA 2.016 54.090 52.037 0.062 0.000 0.638 210 A CB -1.256 17.839 19.000 0.159 0.000 0.823 210 A HN 0.696 nan 8.150 nan 0.000 0.451 211 G N -0.719 108.119 108.800 0.063 0.000 2.446 211 G HA2 -0.319 3.643 3.960 0.003 0.000 0.217 211 G HA3 -0.319 3.643 3.960 0.003 0.000 0.217 211 G C 1.443 176.360 174.900 0.028 0.000 1.168 211 G CA 1.268 46.456 45.100 0.146 0.000 0.771 211 G HN 0.572 nan 8.290 nan 0.000 0.551 212 D N 0.151 120.537 120.400 -0.023 0.000 2.117 212 D HA -0.087 4.555 4.640 0.003 0.000 0.198 212 D C 2.497 178.647 176.300 -0.250 0.000 0.982 212 D CA 0.496 54.450 54.000 -0.075 0.000 0.828 212 D CB -0.008 40.759 40.800 -0.054 0.000 0.967 212 D HN 0.021 nan 8.370 nan 0.000 0.464 213 R N 0.345 120.571 120.500 -0.457 0.000 2.193 213 R HA -0.023 4.319 4.340 0.003 0.000 0.229 213 R C 1.839 177.603 176.300 -0.894 0.000 1.110 213 R CA 0.842 56.412 56.100 -0.883 0.000 0.988 213 R CB -0.457 28.820 30.300 -1.705 0.000 0.871 213 R HN 0.207 nan 8.270 nan 0.000 0.458 214 A N -1.008 121.403 122.820 -0.681 0.000 2.014 214 A HA 0.164 4.486 4.320 0.003 0.000 0.210 214 A C 1.265 178.374 177.584 -0.792 0.000 1.188 214 A CA 0.237 51.865 52.037 -0.682 0.000 0.731 214 A CB 0.145 18.562 19.000 -0.972 0.000 0.858 214 A HN 0.236 nan 8.150 nan 0.000 0.464 215 F N -0.674 119.272 119.950 -0.007 0.000 2.767 215 F HA 0.343 4.870 4.527 0.001 0.000 0.323 215 F C 1.531 177.323 175.800 -0.014 0.000 1.091 215 F CA -0.281 57.721 58.000 0.004 0.000 1.192 215 F CB 0.162 39.171 39.000 0.016 0.000 1.056 215 F HN 0.215 nan 8.300 nan 0.000 0.571 216 G N 0.000 108.827 108.800 0.045 0.000 5.446 216 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 216 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 216 G CA 0.000 45.113 45.100 0.022 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925