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_C 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 0.000 177.166 177.300 -0.223 0.000 1.155 2 P CA 0.000 62.891 63.100 -0.348 0.000 0.800 2 P CB 0.000 31.396 31.700 -0.506 0.000 0.726 3 L N 3.035 124.062 121.223 -0.327 0.000 2.313 3 L HA 0.648 4.987 4.340 -0.002 0.000 0.283 3 L C -1.680 174.927 176.870 -0.438 0.000 1.013 3 L CA -0.515 54.181 54.840 -0.240 0.000 0.816 3 L CB 0.722 42.671 42.059 -0.183 0.000 1.236 3 L HN 0.310 nan 8.230 nan 0.000 0.419 4 Y N 4.399 124.471 120.300 -0.381 0.000 2.338 4 Y HA 0.533 5.082 4.550 -0.002 0.000 0.328 4 Y C -0.324 175.404 175.900 -0.287 0.000 0.965 4 Y CA -0.807 56.993 58.100 -0.501 0.000 1.208 4 Y CB 1.982 39.671 38.460 -1.286 0.000 1.132 4 Y HN 0.269 nan 8.280 nan 0.000 0.469 5 V N 5.872 125.760 119.914 -0.044 0.000 2.294 5 V HA 0.241 4.360 4.120 -0.002 0.000 0.272 5 V C -0.138 175.991 176.094 0.057 0.000 1.027 5 V CA -0.642 61.667 62.300 0.015 0.000 0.823 5 V CB 0.420 32.239 31.823 -0.006 0.000 1.030 5 V HN 0.516 nan 8.190 nan 0.000 0.457 6 I N 5.296 125.932 120.570 0.110 0.000 2.293 6 I HA 0.206 4.375 4.170 -0.002 0.000 0.299 6 I C 0.407 176.584 176.117 0.101 0.000 1.153 6 I CA -0.150 61.231 61.300 0.135 0.000 1.302 6 I CB 0.160 38.281 38.000 0.201 0.000 1.460 6 I HN 0.682 nan 8.210 nan 0.000 0.552 7 D N 4.633 125.079 120.400 0.077 0.000 3.035 7 D HA 0.190 4.829 4.640 -0.002 0.000 0.290 7 D C 0.118 176.454 176.300 0.059 0.000 1.360 7 D CA -0.500 53.537 54.000 0.061 0.000 0.862 7 D CB 0.246 41.073 40.800 0.045 0.000 1.078 7 D HN 0.270 nan 8.370 nan 0.000 0.487 8 K N 0.623 121.064 120.400 0.068 0.000 2.098 8 K HA 0.242 4.561 4.320 -0.002 0.000 0.257 8 K C -1.624 175.008 176.600 0.052 0.000 0.999 8 K CA -1.915 54.407 56.287 0.059 0.000 0.924 8 K CB 0.842 33.382 32.500 0.066 0.000 1.028 8 K HN -0.179 nan 8.250 nan 0.000 0.466 9 P HA -0.264 nan 4.420 nan 0.000 0.216 9 P C 1.263 178.598 177.300 0.059 0.000 1.167 9 P CA 1.175 64.303 63.100 0.047 0.000 0.914 9 P CB 0.070 31.786 31.700 0.028 0.000 0.793 10 I N -0.674 119.908 120.570 0.020 0.000 2.264 10 I HA -0.233 3.936 4.170 -0.002 0.000 0.248 10 I C 1.984 178.132 176.117 0.051 0.000 1.111 10 I CA 2.328 63.627 61.300 -0.003 0.000 1.382 10 I CB -1.176 36.791 38.000 -0.055 0.000 1.060 10 I HN 0.050 nan 8.210 nan 0.000 0.418 11 T N -2.108 112.479 114.554 0.055 0.000 2.985 11 T HA -0.058 4.291 4.350 -0.002 0.000 0.266 11 T C 1.966 176.709 174.700 0.073 0.000 1.076 11 T CA 1.111 63.248 62.100 0.062 0.000 1.135 11 T CB -0.686 68.224 68.868 0.070 0.000 0.890 11 T HN 0.369 nan 8.240 nan 0.000 0.480 12 L N 0.072 121.343 121.223 0.080 0.000 2.072 12 L HA 0.055 4.394 4.340 -0.002 0.000 0.205 12 L C 2.791 179.712 176.870 0.085 0.000 1.079 12 L CA 1.666 56.548 54.840 0.069 0.000 0.752 12 L CB -0.715 41.381 42.059 0.061 0.000 0.906 12 L HN 0.386 nan 8.230 nan 0.000 0.436 13 H N 0.659 119.732 119.070 0.005 0.000 2.319 13 H HA -0.202 4.353 4.556 -0.002 0.000 0.297 13 H C 2.253 177.578 175.328 -0.005 0.000 1.097 13 H CA 2.155 58.204 56.048 0.002 0.000 1.285 13 H CB 0.046 29.807 29.762 -0.003 0.000 1.368 13 H HN 0.182 nan 8.280 nan 0.000 0.495 14 I N -0.200 120.498 120.570 0.213 0.000 2.252 14 I HA -0.202 3.967 4.170 -0.002 0.000 0.245 14 I C 2.352 178.468 176.117 -0.001 0.000 1.102 14 I CA 0.832 62.196 61.300 0.107 0.000 1.385 14 I CB -0.225 37.814 38.000 0.064 0.000 1.064 14 I HN 0.327 nan 8.210 nan 0.000 0.414 15 L N 0.614 121.842 121.223 0.008 0.000 2.079 15 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 15 L C 2.400 179.261 176.870 -0.015 0.000 1.081 15 L CA 2.094 56.930 54.840 -0.007 0.000 0.752 15 L CB -1.002 41.067 42.059 0.017 0.000 0.896 15 L HN 0.140 nan 8.230 nan 0.000 0.433 16 T N -0.345 114.190 114.554 -0.033 0.000 2.684 16 T HA -0.201 4.148 4.350 -0.002 0.000 0.267 16 T C 1.796 176.468 174.700 -0.046 0.000 1.036 16 T CA 1.768 63.839 62.100 -0.048 0.000 1.148 16 T CB -0.214 68.595 68.868 -0.099 0.000 0.863 16 T HN 0.514 nan 8.240 nan 0.000 0.436 17 Q N 0.616 120.368 119.800 -0.080 0.000 2.124 17 Q HA -0.011 4.328 4.340 -0.002 0.000 0.202 17 Q C 2.495 178.505 176.000 0.018 0.000 0.977 17 Q CA 1.065 56.844 55.803 -0.040 0.000 0.850 17 Q CB -0.519 28.189 28.738 -0.051 0.000 0.901 17 Q HN 0.494 nan 8.270 nan 0.000 0.429 18 L N 0.139 121.350 121.223 -0.021 0.000 2.056 18 L HA -0.162 4.177 4.340 -0.002 0.000 0.207 18 L C 2.664 179.646 176.870 0.187 0.000 1.078 18 L CA 1.096 55.940 54.840 0.007 0.000 0.749 18 L CB -0.325 41.631 42.059 -0.171 0.000 0.901 18 L HN 0.160 nan 8.230 nan 0.000 0.433 19 R N -0.263 120.291 120.500 0.091 0.000 2.075 19 R HA -0.107 4.232 4.340 -0.002 0.000 0.232 19 R C 0.675 177.008 176.300 0.055 0.000 1.126 19 R CA 0.472 56.620 56.100 0.079 0.000 0.963 19 R CB -0.352 29.973 30.300 0.041 0.000 0.858 19 R HN 0.210 nan 8.270 nan 0.000 0.435 20 D N 1.723 122.150 120.400 0.046 0.000 2.570 20 D HA -0.104 4.535 4.640 -0.002 0.000 0.243 20 D C 0.780 177.075 176.300 -0.009 0.000 1.171 20 D CA 0.495 54.513 54.000 0.029 0.000 0.879 20 D CB 0.776 41.616 40.800 0.066 0.000 1.143 20 D HN 0.256 nan 8.370 nan 0.000 0.511 21 K N 3.343 123.650 120.400 -0.155 0.000 2.283 21 K HA -0.184 4.135 4.320 -0.002 0.000 0.202 21 K C 1.084 177.515 176.600 -0.282 0.000 1.048 21 K CA 1.050 57.174 56.287 -0.272 0.000 0.948 21 K CB -0.246 31.987 32.500 -0.444 0.000 0.742 21 K HN 0.472 nan 8.250 nan 0.000 0.458 22 Y N 2.191 122.496 120.300 0.010 0.000 2.465 22 Y HA 0.083 4.632 4.550 -0.002 0.000 0.311 22 Y C 0.058 175.970 175.900 0.020 0.000 1.204 22 Y CA -0.300 57.805 58.100 0.007 0.000 1.272 22 Y CB 0.327 38.789 38.460 0.004 0.000 1.083 22 Y HN -0.067 nan 8.280 nan 0.000 0.508 23 T N 1.809 116.437 114.554 0.123 0.000 2.743 23 T HA 0.073 4.422 4.350 -0.002 0.000 0.292 23 T C -0.199 174.562 174.700 0.102 0.000 0.972 23 T CA -1.039 61.141 62.100 0.133 0.000 0.967 23 T CB 0.305 69.280 68.868 0.178 0.000 0.926 23 T HN 0.247 nan 8.240 nan 0.000 0.459 24 D N 2.461 122.914 120.400 0.088 0.000 2.362 24 D HA -0.069 4.570 4.640 -0.002 0.000 0.238 24 D C 1.422 177.763 176.300 0.069 0.000 1.212 24 D CA -0.411 53.622 54.000 0.056 0.000 0.902 24 D CB 0.805 41.637 40.800 0.053 0.000 1.180 24 D HN 0.666 nan 8.370 nan 0.000 0.445 25 Q N 0.380 120.191 119.800 0.018 0.000 2.135 25 Q HA -0.182 4.157 4.340 -0.002 0.000 0.204 25 Q C 2.117 178.167 176.000 0.084 0.000 0.981 25 Q CA 1.272 57.082 55.803 0.012 0.000 0.856 25 Q CB -0.367 28.348 28.738 -0.038 0.000 0.902 25 Q HN 0.636 nan 8.270 nan 0.000 0.425 26 I N 1.465 122.078 120.570 0.072 0.000 2.113 26 I HA -0.264 3.905 4.170 -0.002 0.000 0.238 26 I C 2.037 178.201 176.117 0.078 0.000 1.070 26 I CA 1.305 62.648 61.300 0.071 0.000 1.332 26 I CB -0.517 37.517 38.000 0.056 0.000 1.044 26 I HN 0.361 nan 8.210 nan 0.000 0.402 27 N N 0.413 119.163 118.700 0.084 0.000 2.309 27 N HA -0.164 4.575 4.740 -0.002 0.000 0.182 27 N C 1.784 177.342 175.510 0.081 0.000 1.018 27 N CA 1.089 54.182 53.050 0.070 0.000 0.876 27 N CB -0.237 38.291 38.487 0.069 0.000 0.972 27 N HN 0.254 nan 8.380 nan 0.000 0.434 28 F N 2.578 122.512 119.950 -0.027 0.000 2.075 28 F HA -0.087 4.439 4.527 -0.002 0.000 0.297 28 F C 2.457 178.227 175.800 -0.050 0.000 1.113 28 F CA 1.385 59.358 58.000 -0.044 0.000 1.218 28 F CB -0.038 38.916 39.000 -0.077 0.000 0.984 28 F HN -0.131 nan 8.300 nan 0.000 0.472 29 R N 0.374 120.940 120.500 0.111 0.000 2.073 29 R HA -0.166 4.173 4.340 -0.002 0.000 0.234 29 R C 2.243 178.523 176.300 -0.032 0.000 1.134 29 R CA 1.828 57.941 56.100 0.021 0.000 0.952 29 R CB -0.464 29.872 30.300 0.060 0.000 0.850 29 R HN 0.291 nan 8.270 nan 0.000 0.433 30 K N 0.290 120.685 120.400 -0.009 0.000 2.074 30 K HA -0.133 4.186 4.320 -0.002 0.000 0.209 30 K C 1.876 178.444 176.600 -0.053 0.000 1.048 30 K CA 1.324 57.601 56.287 -0.017 0.000 0.926 30 K CB -0.162 32.339 32.500 0.001 0.000 0.713 30 K HN 0.170 nan 8.250 nan 0.000 0.444 31 N N 0.916 119.560 118.700 -0.094 0.000 2.188 31 N HA -0.133 4.606 4.740 -0.002 0.000 0.184 31 N C 1.701 177.118 175.510 -0.155 0.000 1.018 31 N CA 0.802 53.779 53.050 -0.121 0.000 0.858 31 N CB -0.136 38.253 38.487 -0.164 0.000 0.989 31 N HN 0.034 nan 8.380 nan 0.000 0.426 32 L N 0.880 121.971 121.223 -0.219 0.000 2.083 32 L HA -0.059 4.280 4.340 -0.002 0.000 0.209 32 L C 2.133 178.953 176.870 -0.084 0.000 1.083 32 L CA 1.026 55.754 54.840 -0.186 0.000 0.752 32 L CB -0.575 41.360 42.059 -0.207 0.000 0.899 32 L HN -0.089 nan 8.230 nan 0.000 0.433 33 V N -0.786 119.093 119.914 -0.059 0.000 2.323 33 V HA -0.247 3.872 4.120 -0.002 0.000 0.244 33 V C 2.685 178.754 176.094 -0.042 0.000 1.041 33 V CA 1.764 64.045 62.300 -0.032 0.000 1.025 33 V CB -0.620 31.193 31.823 -0.017 0.000 0.656 33 V HN 0.430 nan 8.190 nan 0.000 0.451 34 R N -0.351 120.120 120.500 -0.048 0.000 2.091 34 R HA -0.163 4.176 4.340 -0.002 0.000 0.238 34 R C 2.330 178.602 176.300 -0.046 0.000 1.136 34 R CA 1.675 57.746 56.100 -0.048 0.000 0.959 34 R CB -0.298 29.976 30.300 -0.044 0.000 0.856 34 R HN 0.429 nan 8.270 nan 0.000 0.437 35 L N -0.621 120.575 121.223 -0.045 0.000 2.027 35 L HA -0.099 4.240 4.340 -0.002 0.000 0.206 35 L C 2.513 179.370 176.870 -0.021 0.000 1.074 35 L CA 1.431 56.255 54.840 -0.027 0.000 0.745 35 L CB -0.786 41.254 42.059 -0.031 0.000 0.898 35 L HN 0.463 nan 8.230 nan 0.000 0.433 36 G N -0.421 108.362 108.800 -0.028 0.000 2.513 36 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.219 36 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.219 36 G C 1.675 176.542 174.900 -0.054 0.000 1.160 36 G CA 1.106 46.191 45.100 -0.026 0.000 0.767 36 G HN 0.261 nan 8.290 nan 0.000 0.571 37 R N -0.012 120.448 120.500 -0.068 0.000 2.082 37 R HA -0.010 4.329 4.340 -0.002 0.000 0.234 37 R C 2.702 178.953 176.300 -0.083 0.000 1.136 37 R CA 1.576 57.615 56.100 -0.103 0.000 0.935 37 R CB -0.418 29.826 30.300 -0.093 0.000 0.842 37 R HN 0.436 nan 8.270 nan 0.000 0.430 38 I N 0.837 121.380 120.570 -0.045 0.000 2.118 38 I HA -0.371 3.798 4.170 -0.002 0.000 0.241 38 I C 2.250 178.409 176.117 0.070 0.000 1.070 38 I CA 1.532 62.836 61.300 0.007 0.000 1.327 38 I CB -0.360 37.641 38.000 0.001 0.000 1.034 38 I HN 0.280 nan 8.210 nan 0.000 0.405 39 L N 0.341 121.587 121.223 0.038 0.000 2.127 39 L HA -0.179 4.160 4.340 -0.002 0.000 0.211 39 L C 2.633 179.459 176.870 -0.074 0.000 1.089 39 L CA 1.436 56.300 54.840 0.040 0.000 0.757 39 L CB -1.178 40.908 42.059 0.045 0.000 0.899 39 L HN 0.378 nan 8.230 nan 0.000 0.434 40 G N -0.709 108.018 108.800 -0.121 0.000 2.433 40 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.216 40 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.216 40 G C 1.442 176.166 174.900 -0.293 0.000 1.186 40 G CA 0.870 45.793 45.100 -0.295 0.000 0.779 40 G HN 0.379 nan 8.290 nan 0.000 0.543 41 Y N 1.658 121.781 120.300 -0.295 0.000 2.069 41 Y HA -0.217 4.332 4.550 -0.002 0.000 0.278 41 Y C 2.811 178.648 175.900 -0.106 0.000 1.175 41 Y CA 2.421 60.400 58.100 -0.201 0.000 1.134 41 Y CB -0.118 38.261 38.460 -0.135 0.000 0.965 41 Y HN 0.177 nan 8.280 nan 0.000 0.498 42 E N 0.593 120.763 120.200 -0.051 0.000 2.058 42 E HA -0.230 4.119 4.350 -0.002 0.000 0.194 42 E C 2.404 178.933 176.600 -0.118 0.000 0.997 42 E CA 1.856 58.234 56.400 -0.036 0.000 0.801 42 E CB -0.543 29.302 29.700 0.241 0.000 0.746 42 E HN 0.655 nan 8.360 nan 0.000 0.450 43 I N 0.985 121.357 120.570 -0.330 0.000 2.226 43 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 43 I C 2.392 178.347 176.117 -0.270 0.000 1.100 43 I CA 0.777 61.743 61.300 -0.557 0.000 1.374 43 I CB -0.255 37.267 38.000 -0.797 0.000 1.057 43 I HN -0.022 nan 8.210 nan 0.000 0.413 44 S N 1.103 116.712 115.700 -0.152 0.000 2.372 44 S HA -0.217 4.252 4.470 -0.002 0.000 0.227 44 S C 1.617 176.137 174.600 -0.133 0.000 1.044 44 S CA 1.659 59.808 58.200 -0.085 0.000 1.050 44 S CB -0.472 62.640 63.200 -0.147 0.000 0.901 44 S HN 0.479 nan 8.310 nan 0.000 0.447 45 N N 0.897 119.469 118.700 -0.213 0.000 2.573 45 N HA -0.044 4.695 4.740 -0.002 0.000 0.187 45 N C 1.579 177.102 175.510 0.023 0.000 1.107 45 N CA 1.345 54.313 53.050 -0.136 0.000 0.918 45 N CB -0.359 38.008 38.487 -0.199 0.000 0.966 45 N HN 0.716 nan 8.380 nan 0.000 0.448 46 T N -2.666 111.920 114.554 0.054 0.000 3.022 46 T HA 0.216 4.565 4.350 -0.002 0.000 0.250 46 T C 0.950 175.738 174.700 0.146 0.000 1.060 46 T CA -0.261 61.942 62.100 0.170 0.000 1.013 46 T CB 0.181 69.192 68.868 0.237 0.000 0.982 46 T HN -0.050 nan 8.240 nan 0.000 0.508 47 L N 2.321 123.583 121.223 0.066 0.000 2.499 47 L HA 0.176 4.515 4.340 -0.002 0.000 0.281 47 L C 0.653 177.617 176.870 0.157 0.000 1.234 47 L CA -0.146 54.726 54.840 0.052 0.000 0.839 47 L CB 0.241 42.289 42.059 -0.019 0.000 1.104 47 L HN 0.283 nan 8.230 nan 0.000 0.500 48 D N 1.376 121.832 120.400 0.094 0.000 2.389 48 D HA 0.193 4.832 4.640 -0.002 0.000 0.247 48 D C -0.822 175.555 176.300 0.128 0.000 1.128 48 D CA 0.323 54.362 54.000 0.065 0.000 0.884 48 D CB 0.707 41.515 40.800 0.013 0.000 1.194 48 D HN 0.314 nan 8.370 nan 0.000 0.441 49 Y N -0.457 119.849 120.300 0.009 0.000 2.677 49 Y HA 0.621 5.170 4.550 -0.002 0.000 0.334 49 Y C -0.957 174.948 175.900 0.008 0.000 1.154 49 Y CA -1.155 56.947 58.100 0.004 0.000 1.070 49 Y CB 0.982 39.444 38.460 0.003 0.000 1.294 49 Y HN 0.144 nan 8.280 nan 0.000 0.475 50 E N 1.493 121.808 120.200 0.192 0.000 2.256 50 E HA 0.537 4.886 4.350 -0.002 0.000 0.267 50 E C -1.240 175.469 176.600 0.183 0.000 0.892 50 E CA -0.894 55.559 56.400 0.088 0.000 0.775 50 E CB 2.929 32.659 29.700 0.051 0.000 1.207 50 E HN 0.542 nan 8.360 nan 0.000 0.420 51 I N 2.704 123.341 120.570 0.112 0.000 2.428 51 I HA 0.287 4.456 4.170 -0.002 0.000 0.289 51 I C 0.159 176.318 176.117 0.070 0.000 1.019 51 I CA -0.588 60.783 61.300 0.118 0.000 1.351 51 I CB 0.725 38.778 38.000 0.090 0.000 1.412 51 I HN 0.329 nan 8.210 nan 0.000 0.513 52 V N 2.446 122.397 119.914 0.063 0.000 3.156 52 V HA 0.670 4.789 4.120 -0.002 0.000 0.310 52 V C -0.925 175.188 176.094 0.033 0.000 1.234 52 V CA -0.667 61.657 62.300 0.041 0.000 1.065 52 V CB 2.014 33.859 31.823 0.038 0.000 1.088 52 V HN 0.830 nan 8.190 nan 0.000 0.451 53 E N -0.559 119.655 120.200 0.024 0.000 2.359 53 E HA 0.830 5.179 4.350 -0.002 0.000 0.266 53 E C -1.935 174.674 176.600 0.015 0.000 0.920 53 E CA -0.741 55.671 56.400 0.019 0.000 0.788 53 E CB 2.605 32.315 29.700 0.016 0.000 1.279 53 E HN 0.903 nan 8.360 nan 0.000 0.438 54 V N 1.240 121.161 119.914 0.013 0.000 3.264 54 V HA 0.321 4.440 4.120 -0.002 0.000 0.294 54 V C -1.876 174.223 176.094 0.008 0.000 1.429 54 V CA -0.588 61.718 62.300 0.010 0.000 1.053 54 V CB 2.225 34.054 31.823 0.010 0.000 1.128 54 V HN 0.829 nan 8.190 nan 0.000 0.452 55 E N 1.873 122.077 120.200 0.006 0.000 2.114 55 E HA 0.551 4.900 4.350 -0.002 0.000 0.266 55 E C -0.235 176.367 176.600 0.004 0.000 0.896 55 E CA -0.337 56.067 56.400 0.005 0.000 0.750 55 E CB 1.484 31.187 29.700 0.005 0.000 1.121 55 E HN 0.935 nan 8.360 nan 0.000 0.413 56 T N 1.446 116.002 114.554 0.004 0.000 2.828 56 T HA 0.229 4.578 4.350 -0.002 0.000 0.290 56 T C -1.671 173.030 174.700 0.002 0.000 1.019 56 T CA -1.401 60.701 62.100 0.003 0.000 1.031 56 T CB 1.066 69.936 68.868 0.003 0.000 1.001 56 T HN 0.252 nan 8.240 nan 0.000 0.531 57 P HA 0.027 nan 4.420 nan 0.000 0.220 57 P C 1.070 178.371 177.300 0.002 0.000 1.144 57 P CA 0.847 63.948 63.100 0.001 0.000 0.800 57 P CB -0.082 31.618 31.700 0.001 0.000 0.772 58 L N -1.971 119.253 121.223 0.002 0.000 2.645 58 L HA 0.171 4.510 4.340 -0.002 0.000 0.235 58 L C 1.285 178.156 176.870 0.002 0.000 1.150 58 L CA 0.420 55.261 54.840 0.002 0.000 0.911 58 L CB -1.192 40.868 42.059 0.002 0.000 1.077 58 L HN 0.136 nan 8.230 nan 0.000 0.438 59 G N 1.001 109.802 108.800 0.002 0.000 2.203 59 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.263 59 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.263 59 G C 0.209 175.111 174.900 0.003 0.000 1.012 59 G CA 0.520 45.622 45.100 0.003 0.000 0.749 59 G HN 0.358 nan 8.290 nan 0.000 0.512 60 V N -4.079 115.837 119.914 0.004 0.000 2.919 60 V HA 0.911 5.030 4.120 -0.002 0.000 0.316 60 V C -0.023 176.075 176.094 0.005 0.000 1.077 60 V CA -1.672 60.630 62.300 0.004 0.000 0.977 60 V CB 1.916 33.741 31.823 0.004 0.000 1.039 60 V HN 0.236 nan 8.190 nan 0.000 0.441 61 K N 1.519 121.923 120.400 0.006 0.000 2.164 61 K HA 0.735 5.054 4.320 -0.002 0.000 0.258 61 K C -0.598 176.007 176.600 0.009 0.000 0.951 61 K CA -0.401 55.890 56.287 0.007 0.000 0.844 61 K CB 1.947 34.452 32.500 0.008 0.000 1.099 61 K HN 0.986 nan 8.250 nan 0.000 0.435 62 T N 0.786 115.346 114.554 0.010 0.000 2.868 62 T HA 0.298 4.647 4.350 -0.002 0.000 0.306 62 T C -1.287 173.421 174.700 0.014 0.000 1.224 62 T CA -0.873 61.233 62.100 0.011 0.000 1.012 62 T CB 1.111 69.985 68.868 0.010 0.000 1.221 62 T HN 0.410 nan 8.240 nan 0.000 0.499 63 K N 1.170 121.581 120.400 0.018 0.000 2.154 63 K HA 0.650 4.969 4.320 -0.002 0.000 0.264 63 K C 0.289 176.903 176.600 0.023 0.000 1.008 63 K CA -0.527 55.774 56.287 0.023 0.000 0.937 63 K CB 1.221 33.739 32.500 0.029 0.000 1.002 63 K HN 0.755 nan 8.250 nan 0.000 0.469 64 G N 0.109 108.926 108.800 0.029 0.000 2.788 64 G HA2 0.530 4.489 3.960 -0.002 0.000 0.293 64 G HA3 0.530 4.489 3.960 -0.002 0.000 0.293 64 G C -1.503 173.419 174.900 0.038 0.000 1.392 64 G CA -0.541 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 0.249 120.173 119.914 0.015 0.000 2.815 65 V HA 0.700 4.819 4.120 -0.002 0.000 0.314 65 V C -1.206 174.902 176.094 0.025 0.000 1.064 65 V CA -0.573 61.743 62.300 0.027 0.000 0.952 65 V CB 2.057 33.811 31.823 -0.116 0.000 1.020 65 V HN 0.747 nan 8.190 nan 0.000 0.439 66 D N 2.456 122.902 120.400 0.075 0.000 2.478 66 D HA 0.339 4.978 4.640 -0.002 0.000 0.240 66 D C -0.718 175.639 176.300 0.095 0.000 1.364 66 D CA -0.329 53.706 54.000 0.058 0.000 0.987 66 D CB 1.293 42.124 40.800 0.052 0.000 1.328 66 D HN 0.430 nan 8.370 nan 0.000 0.584 67 I N 4.187 124.794 120.570 0.062 0.000 2.213 67 I HA 0.039 4.208 4.170 -0.002 0.000 0.295 67 I C 2.020 178.168 176.117 0.051 0.000 1.172 67 I CA -0.124 61.227 61.300 0.086 0.000 1.443 67 I CB 0.289 38.316 38.000 0.045 0.000 1.491 67 I HN 0.403 nan 8.210 nan 0.000 0.652 68 T N -0.907 113.678 114.554 0.052 0.000 2.803 68 T HA -0.216 4.133 4.350 -0.002 0.000 0.269 68 T C 1.366 176.069 174.700 0.006 0.000 1.052 68 T CA 1.204 63.319 62.100 0.025 0.000 1.136 68 T CB -0.173 68.708 68.868 0.021 0.000 0.864 68 T HN 0.369 nan 8.240 nan 0.000 0.467 69 D N 1.203 121.605 120.400 0.004 0.000 2.311 69 D HA 0.007 4.646 4.640 -0.002 0.000 0.212 69 D C 1.715 177.975 176.300 -0.067 0.000 0.972 69 D CA 0.343 54.323 54.000 -0.033 0.000 0.887 69 D CB -0.437 40.341 40.800 -0.036 0.000 0.915 69 D HN 0.447 nan 8.370 nan 0.000 0.497 70 L N 0.275 121.480 121.223 -0.031 0.000 2.549 70 L HA -0.100 4.239 4.340 -0.002 0.000 0.230 70 L C 1.413 178.267 176.870 -0.027 0.000 1.162 70 L CA 0.596 55.426 54.840 -0.016 0.000 0.834 70 L CB -0.163 41.926 42.059 0.050 0.000 0.947 70 L HN 0.054 nan 8.230 nan 0.000 0.452 71 N N -0.401 118.278 118.700 -0.035 0.000 2.254 71 N HA 0.041 4.780 4.740 -0.002 0.000 0.190 71 N C 0.111 175.590 175.510 -0.052 0.000 1.107 71 N CA 0.217 53.248 53.050 -0.031 0.000 0.869 71 N CB 0.414 38.892 38.487 -0.016 0.000 0.983 71 N HN 0.324 nan 8.380 nan 0.000 0.487 72 N N 1.120 119.773 118.700 -0.079 0.000 2.806 72 N HA 0.305 5.044 4.740 -0.002 0.000 0.315 72 N C -0.683 174.743 175.510 -0.140 0.000 1.738 72 N CA 0.029 53.027 53.050 -0.086 0.000 0.993 72 N CB 1.214 39.662 38.487 -0.065 0.000 1.324 72 N HN 0.142 nan 8.380 nan 0.000 0.493 73 I N 0.458 120.926 120.570 -0.170 0.000 2.465 73 I HA 0.397 4.566 4.170 -0.002 0.000 0.291 73 I C -0.517 175.496 176.117 -0.173 0.000 1.014 73 I CA -1.013 60.133 61.300 -0.257 0.000 1.093 73 I CB 2.510 40.231 38.000 -0.465 0.000 1.267 73 I HN -0.265 nan 8.210 nan 0.000 0.431 74 V N 7.170 126.990 119.914 -0.155 0.000 2.443 74 V HA 0.446 4.565 4.120 -0.002 0.000 0.293 74 V C -0.095 175.943 176.094 -0.093 0.000 1.021 74 V CA -0.415 61.828 62.300 -0.095 0.000 0.848 74 V CB 1.930 33.713 31.823 -0.065 0.000 0.998 74 V HN 0.477 nan 8.190 nan 0.000 0.424 75 I N 5.792 126.323 120.570 -0.064 0.000 2.331 75 I HA 0.451 4.620 4.170 -0.002 0.000 0.292 75 I C -0.318 175.790 176.117 -0.016 0.000 0.998 75 I CA -0.328 60.948 61.300 -0.039 0.000 1.267 75 I CB 1.507 39.504 38.000 -0.005 0.000 1.386 75 I HN 0.415 nan 8.210 nan 0.000 0.476 76 I N 6.241 126.803 120.570 -0.012 0.000 2.321 76 I HA 0.193 4.362 4.170 -0.002 0.000 0.291 76 I C 0.070 176.194 176.117 0.012 0.000 0.998 76 I CA -0.426 60.870 61.300 -0.006 0.000 1.227 76 I CB 1.031 39.021 38.000 -0.017 0.000 1.368 76 I HN 0.547 nan 8.210 nan 0.000 0.466 77 N N 7.264 125.979 118.700 0.024 0.000 2.420 77 N HA 0.281 5.020 4.740 -0.002 0.000 0.249 77 N C 0.686 176.222 175.510 0.044 0.000 1.033 77 N CA -0.104 52.974 53.050 0.046 0.000 0.944 77 N CB 1.297 39.822 38.487 0.064 0.000 1.113 77 N HN 0.593 nan 8.380 nan 0.000 0.502 78 I N 3.816 124.413 120.570 0.046 0.000 3.111 78 I HA -0.055 4.114 4.170 -0.002 0.000 0.272 78 I C 0.711 176.875 176.117 0.079 0.000 1.268 78 I CA 0.374 61.694 61.300 0.034 0.000 1.467 78 I CB -0.114 37.908 38.000 0.038 0.000 1.087 78 I HN 0.545 nan 8.210 nan 0.000 0.467 79 L N -1.348 119.943 121.223 0.114 0.000 1.437 79 L HA -0.338 4.001 4.340 -0.002 0.000 0.353 79 L C 0.958 177.938 176.870 0.184 0.000 1.016 79 L CA -0.082 54.851 54.840 0.156 0.000 1.221 79 L CB -0.649 41.540 42.059 0.217 0.000 0.476 79 L HN 0.286 nan 8.230 nan 0.000 0.219 80 R N -1.243 119.363 120.500 0.176 0.000 3.923 80 R HA -0.331 4.008 4.340 -0.002 0.000 0.400 80 R C 1.088 177.638 176.300 0.417 0.000 0.241 80 R CA 1.515 57.751 56.100 0.226 0.000 1.284 80 R CB -1.673 28.765 30.300 0.230 0.000 1.006 80 R HN 1.054 nan 8.270 nan 0.000 0.559 81 A N 0.450 123.521 122.820 0.418 0.000 2.076 81 A HA -0.019 4.300 4.320 -0.002 0.000 0.220 81 A C 2.218 179.940 177.584 0.229 0.000 1.160 81 A CA 2.406 54.638 52.037 0.324 0.000 0.653 81 A CB -0.687 18.439 19.000 0.211 0.000 0.801 81 A HN 0.703 nan 8.150 nan 0.000 0.455 82 A N -0.485 122.451 122.820 0.193 0.000 2.015 82 A HA 0.067 4.386 4.320 -0.002 0.000 0.219 82 A C 2.137 179.801 177.584 0.134 0.000 1.163 82 A CA 1.446 53.565 52.037 0.137 0.000 0.646 82 A CB -0.829 18.237 19.000 0.110 0.000 0.806 82 A HN 0.367 nan 8.150 nan 0.000 0.448 83 V N 0.760 120.779 119.914 0.175 0.000 2.233 83 V HA -0.269 3.850 4.120 -0.002 0.000 0.252 83 V C 0.045 176.216 176.094 0.128 0.000 1.063 83 V CA 2.876 65.269 62.300 0.156 0.000 1.032 83 V CB -1.750 30.191 31.823 0.196 0.000 0.645 83 V HN 0.414 nan 8.190 nan 0.000 0.446 84 P HA -0.132 nan 4.420 nan 0.000 0.216 84 P C 1.840 179.167 177.300 0.045 0.000 1.150 84 P CA 1.110 64.261 63.100 0.085 0.000 0.837 84 P CB -0.068 31.675 31.700 0.072 0.000 0.786 85 L N -0.589 120.662 121.223 0.048 0.000 2.056 85 L HA -0.100 4.239 4.340 -0.002 0.000 0.207 85 L C 2.157 179.047 176.870 0.033 0.000 1.078 85 L CA 1.777 56.633 54.840 0.028 0.000 0.749 85 L CB -1.163 40.918 42.059 0.037 0.000 0.901 85 L HN -0.199 nan 8.230 nan 0.000 0.433 86 V N -0.188 119.757 119.914 0.051 0.000 2.407 86 V HA -0.257 3.862 4.120 -0.002 0.000 0.248 86 V C 2.619 178.738 176.094 0.041 0.000 1.055 86 V CA 1.679 64.009 62.300 0.050 0.000 1.049 86 V CB -0.673 31.185 31.823 0.059 0.000 0.662 86 V HN 0.545 nan 8.190 nan 0.000 0.455 87 E N 1.254 121.479 120.200 0.041 0.000 2.085 87 E HA -0.162 4.187 4.350 -0.002 0.000 0.194 87 E C 2.192 178.797 176.600 0.008 0.000 0.994 87 E CA 1.861 58.279 56.400 0.030 0.000 0.801 87 E CB -0.849 28.873 29.700 0.036 0.000 0.743 87 E HN 0.467 nan 8.360 nan 0.000 0.453 88 G N 0.548 109.348 108.800 -0.001 0.000 2.402 88 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.216 88 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.216 88 G C 1.654 176.525 174.900 -0.047 0.000 1.162 88 G CA 0.859 45.942 45.100 -0.028 0.000 0.777 88 G HN 0.305 nan 8.290 nan 0.000 0.539 89 L N -0.035 121.179 121.223 -0.016 0.000 2.017 89 L HA -0.046 4.293 4.340 -0.002 0.000 0.208 89 L C 2.941 179.824 176.870 0.022 0.000 1.073 89 L CA 0.687 55.528 54.840 0.002 0.000 0.745 89 L CB -0.442 41.662 42.059 0.076 0.000 0.894 89 L HN 0.190 nan 8.230 nan 0.000 0.432 90 L N -0.460 120.788 121.223 0.042 0.000 2.042 90 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 90 L C 2.673 179.542 176.870 -0.003 0.000 1.076 90 L CA 1.070 55.941 54.840 0.051 0.000 0.749 90 L CB -0.580 41.503 42.059 0.040 0.000 0.893 90 L HN 0.222 nan 8.230 nan 0.000 0.432 91 K N 0.156 120.531 120.400 -0.041 0.000 2.209 91 K HA -0.078 4.241 4.320 -0.002 0.000 0.204 91 K C 2.076 178.594 176.600 -0.136 0.000 1.048 91 K CA 1.347 57.593 56.287 -0.067 0.000 0.940 91 K CB -0.402 32.060 32.500 -0.063 0.000 0.729 91 K HN 0.317 nan 8.250 nan 0.000 0.451 92 A N 0.143 122.817 122.820 -0.244 0.000 1.930 92 A HA 0.041 4.360 4.320 -0.002 0.000 0.215 92 A C 0.731 177.929 177.584 -0.643 0.000 1.176 92 A CA 0.549 52.284 52.037 -0.505 0.000 0.632 92 A CB -0.117 18.426 19.000 -0.763 0.000 0.819 92 A HN 0.190 nan 8.150 nan 0.000 0.445 93 F N -0.558 119.353 119.950 -0.066 0.000 2.371 93 F HA 0.332 4.858 4.527 -0.001 0.000 0.343 93 F C -1.847 173.922 175.800 -0.052 0.000 1.150 93 F CA -1.954 56.003 58.000 -0.073 0.000 1.220 93 F CB 1.192 40.132 39.000 -0.101 0.000 1.475 93 F HN 0.073 nan 8.300 nan 0.000 0.521 94 P HA -0.221 nan 4.420 nan 0.000 0.217 94 P C 0.677 178.007 177.300 0.050 0.000 1.151 94 P CA 1.672 64.797 63.100 0.041 0.000 0.849 94 P CB 0.142 31.852 31.700 0.016 0.000 0.787 95 K N -1.210 119.228 120.400 0.063 0.000 2.446 95 K HA 0.346 4.665 4.320 -0.002 0.000 0.203 95 K C 0.444 177.059 176.600 0.024 0.000 1.027 95 K CA -0.399 55.909 56.287 0.036 0.000 1.166 95 K CB 0.275 32.791 32.500 0.026 0.000 0.869 95 K HN 0.074 nan 8.250 nan 0.000 0.504 96 A N 1.534 124.381 122.820 0.045 0.000 2.354 96 A HA 0.337 4.656 4.320 -0.002 0.000 0.269 96 A C -0.086 177.498 177.584 -0.001 0.000 1.109 96 A CA -0.458 51.581 52.037 0.003 0.000 0.800 96 A CB 0.445 19.459 19.000 0.023 0.000 1.045 96 A HN 0.257 nan 8.150 nan 0.000 0.489 97 R N 0.272 120.758 120.500 -0.024 0.000 2.549 97 R HA 0.497 4.836 4.340 -0.002 0.000 0.267 97 R C -0.218 176.074 176.300 -0.012 0.000 1.045 97 R CA -0.390 55.702 56.100 -0.014 0.000 1.115 97 R CB 0.913 31.200 30.300 -0.021 0.000 1.121 97 R HN 0.854 nan 8.270 nan 0.000 0.543 98 Q N 0.317 120.117 119.800 0.000 0.000 2.331 98 Q HA 0.520 4.859 4.340 -0.002 0.000 0.272 98 Q C -1.398 174.607 176.000 0.009 0.000 1.062 98 Q CA -0.705 55.102 55.803 0.006 0.000 0.806 98 Q CB 2.343 31.094 28.738 0.022 0.000 1.312 98 Q HN 0.799 nan 8.270 nan 0.000 0.431 99 G N 0.793 109.594 108.800 0.002 0.000 2.630 99 G HA2 0.691 4.650 3.960 -0.002 0.000 0.296 99 G HA3 0.691 4.650 3.960 -0.002 0.000 0.296 99 G C -1.218 173.686 174.900 0.007 0.000 1.285 99 G CA -0.367 44.731 45.100 -0.004 0.000 0.958 99 G HN 0.836 nan 8.290 nan 0.000 0.479 100 V N -1.578 118.337 119.914 0.002 0.000 2.760 100 V HA 0.790 4.909 4.120 -0.002 0.000 0.309 100 V C -0.878 175.186 176.094 -0.050 0.000 1.077 100 V CA -0.993 61.323 62.300 0.026 0.000 0.910 100 V CB 1.598 33.505 31.823 0.139 0.000 1.008 100 V HN 0.657 nan 8.190 nan 0.000 0.424 101 I N 4.992 125.526 120.570 -0.059 0.000 2.595 101 I HA 0.458 4.627 4.170 -0.002 0.000 0.275 101 I C 0.938 176.946 176.117 -0.183 0.000 1.092 101 I CA -0.458 60.764 61.300 -0.130 0.000 1.145 101 I CB 1.502 39.438 38.000 -0.106 0.000 1.276 101 I HN 0.913 nan 8.210 nan 0.000 0.497 102 G N 4.848 113.468 108.800 -0.301 0.000 2.367 102 G HA2 0.486 4.445 3.960 -0.002 0.000 0.282 102 G HA3 0.486 4.445 3.960 -0.002 0.000 0.282 102 G C -0.023 174.219 174.900 -1.097 0.000 1.140 102 G CA -0.030 44.615 45.100 -0.759 0.000 1.088 102 G HN 0.653 nan 8.290 nan 0.000 0.431 103 A N 2.539 125.074 122.820 -0.474 0.000 2.365 103 A HA 0.867 5.186 4.320 -0.002 0.000 0.318 103 A C -0.079 177.523 177.584 0.031 0.000 1.091 103 A CA -0.626 51.289 52.037 -0.204 0.000 0.763 103 A CB 1.857 20.802 19.000 -0.091 0.000 1.248 103 A HN 0.686 nan 8.150 nan 0.000 0.442 104 S N 0.910 116.694 115.700 0.139 0.000 2.736 104 S HA 0.457 4.926 4.470 -0.002 0.000 0.285 104 S C -0.168 174.453 174.600 0.035 0.000 1.163 104 S CA -0.769 57.528 58.200 0.162 0.000 1.025 104 S CB 1.265 64.643 63.200 0.297 0.000 1.030 104 S HN 0.939 nan 8.310 nan 0.000 0.486 105 R N 0.998 121.491 120.500 -0.012 0.000 2.679 105 R HA 0.556 4.895 4.340 -0.002 0.000 0.269 105 R C -0.775 175.480 176.300 -0.075 0.000 1.076 105 R CA -0.594 55.455 56.100 -0.086 0.000 1.160 105 R CB 0.166 30.428 30.300 -0.064 0.000 1.054 105 R HN 0.287 nan 8.270 nan 0.000 0.507 106 V N 2.803 122.643 119.914 -0.124 0.000 2.408 106 V HA 0.076 4.195 4.120 -0.002 0.000 0.267 106 V C 0.148 176.230 176.094 -0.020 0.000 1.047 106 V CA -0.459 61.802 62.300 -0.065 0.000 0.937 106 V CB 0.886 32.656 31.823 -0.089 0.000 0.999 106 V HN 0.721 nan 8.190 nan 0.000 0.472 107 E N 4.256 124.468 120.200 0.019 0.000 2.351 107 E HA 0.299 4.648 4.350 -0.002 0.000 0.266 107 E C -0.215 176.416 176.600 0.051 0.000 1.031 107 E CA 0.157 56.589 56.400 0.054 0.000 0.911 107 E CB 1.420 31.178 29.700 0.097 0.000 0.986 107 E HN 0.639 nan 8.360 nan 0.000 0.446 108 V N -0.042 119.903 119.914 0.052 0.000 3.049 108 V HA 0.451 4.570 4.120 -0.002 0.000 0.309 108 V C -0.462 175.662 176.094 0.050 0.000 1.148 108 V CA -1.159 61.166 62.300 0.041 0.000 0.990 108 V CB 2.616 34.453 31.823 0.023 0.000 1.039 108 V HN 0.383 nan 8.190 nan 0.000 0.430 109 D N 2.222 122.645 120.400 0.037 0.000 2.427 109 D HA 0.600 5.239 4.640 -0.002 0.000 0.226 109 D C 0.226 176.537 176.300 0.019 0.000 1.076 109 D CA 0.383 54.402 54.000 0.031 0.000 0.849 109 D CB 1.475 42.287 40.800 0.020 0.000 1.052 109 D HN 1.070 nan 8.370 nan 0.000 0.515 110 G N 2.556 111.366 108.800 0.017 0.000 2.521 110 G HA2 0.200 4.159 3.960 -0.002 0.000 0.323 110 G HA3 0.200 4.159 3.960 -0.002 0.000 0.323 110 G C 0.891 175.793 174.900 0.002 0.000 1.211 110 G CA -0.419 44.685 45.100 0.007 0.000 0.979 110 G HN 0.383 nan 8.290 nan 0.000 0.490 111 K N -0.362 120.037 120.400 -0.002 0.000 2.025 111 K HA -0.001 4.318 4.320 -0.002 0.000 0.207 111 K C 0.728 177.323 176.600 -0.009 0.000 1.049 111 K CA 1.154 57.438 56.287 -0.005 0.000 0.933 111 K CB 0.025 32.522 32.500 -0.005 0.000 0.714 111 K HN 0.611 nan 8.250 nan 0.000 0.438 112 E N -0.083 120.108 120.200 -0.015 0.000 2.446 112 E HA 0.217 4.566 4.350 -0.002 0.000 0.251 112 E C -0.790 175.790 176.600 -0.033 0.000 1.087 112 E CA -0.771 55.614 56.400 -0.025 0.000 0.937 112 E CB 1.087 30.768 29.700 -0.032 0.000 1.254 112 E HN -0.244 nan 8.360 nan 0.000 0.479 113 V N 2.533 122.416 119.914 -0.052 0.000 2.470 113 V HA 0.145 4.264 4.120 -0.002 0.000 0.276 113 V C -2.060 173.970 176.094 -0.107 0.000 1.040 113 V CA -1.319 60.937 62.300 -0.072 0.000 1.008 113 V CB -0.027 31.738 31.823 -0.096 0.000 0.990 113 V HN 0.524 nan 8.190 nan 0.000 0.477 114 P HA 0.187 nan 4.420 nan 0.000 0.268 114 P C 0.243 177.435 177.300 -0.179 0.000 1.208 114 P CA -0.081 62.966 63.100 -0.088 0.000 0.777 114 P CB 0.719 32.394 31.700 -0.041 0.000 0.875 115 K N 0.680 121.009 120.400 -0.119 0.000 2.425 115 K HA 0.118 4.437 4.320 -0.002 0.000 0.201 115 K C -0.052 176.632 176.600 0.140 0.000 1.128 115 K CA 0.225 56.442 56.287 -0.117 0.000 1.000 115 K CB 0.529 32.999 32.500 -0.050 0.000 0.961 115 K HN 0.635 nan 8.250 nan 0.000 0.555 116 D N -0.340 120.101 120.400 0.068 0.000 2.706 116 D HA 0.144 4.783 4.640 -0.002 0.000 0.225 116 D C -0.774 175.541 176.300 0.025 0.000 1.241 116 D CA -0.528 53.517 54.000 0.075 0.000 0.784 116 D CB 1.291 42.134 40.800 0.071 0.000 1.521 116 D HN -0.275 nan 8.370 nan 0.000 0.461 117 M N 0.574 120.178 119.600 0.007 0.000 2.821 117 M HA 0.372 4.851 4.480 -0.002 0.000 0.304 117 M C -0.590 175.673 176.300 -0.061 0.000 1.233 117 M CA -0.529 54.753 55.300 -0.029 0.000 0.851 117 M CB 1.402 33.978 32.600 -0.040 0.000 1.723 117 M HN 0.358 nan 8.290 nan 0.000 0.493 118 D N 1.458 121.785 120.400 -0.122 0.000 2.274 118 D HA 0.489 5.128 4.640 -0.002 0.000 0.239 118 D C -1.199 174.858 176.300 -0.405 0.000 1.104 118 D CA -0.009 53.848 54.000 -0.238 0.000 0.840 118 D CB 1.482 42.123 40.800 -0.265 0.000 1.100 118 D HN 0.166 nan 8.370 nan 0.000 0.477 119 V N 4.515 124.223 119.914 -0.344 0.000 2.555 119 V HA 0.421 4.540 4.120 -0.002 0.000 0.302 119 V C -0.646 175.338 176.094 -0.183 0.000 1.038 119 V CA -0.733 61.405 62.300 -0.269 0.000 0.887 119 V CB 1.547 33.324 31.823 -0.077 0.000 0.991 119 V HN 0.422 nan 8.190 nan 0.000 0.434 120 Y N 3.383 123.718 120.300 0.058 0.000 2.462 120 Y HA 0.563 5.112 4.550 -0.002 0.000 0.346 120 Y C -0.130 175.788 175.900 0.030 0.000 0.976 120 Y CA -1.391 56.744 58.100 0.058 0.000 1.044 120 Y CB 2.260 40.776 38.460 0.092 0.000 1.230 120 Y HN 0.355 nan 8.280 nan 0.000 0.455 121 I N 4.238 124.908 120.570 0.167 0.000 2.301 121 I HA -0.006 4.163 4.170 -0.002 0.000 0.292 121 I C 0.174 176.316 176.117 0.042 0.000 1.046 121 I CA -0.553 60.738 61.300 -0.015 0.000 1.282 121 I CB -0.156 37.822 38.000 -0.036 0.000 1.409 121 I HN 0.760 nan 8.210 nan 0.000 0.484 122 Y N 5.725 126.103 120.300 0.131 0.000 2.448 122 Y HA 0.194 4.743 4.550 -0.001 0.000 0.289 122 Y C 0.127 176.142 175.900 0.191 0.000 1.114 122 Y CA -0.338 57.842 58.100 0.134 0.000 1.235 122 Y CB -0.316 38.220 38.460 0.126 0.000 1.045 122 Y HN 0.411 nan 8.280 nan 0.000 0.554 123 Y N 1.460 121.737 120.300 -0.038 0.000 2.441 123 Y HA 0.547 5.096 4.550 -0.001 0.000 0.334 123 Y C -1.406 174.455 175.900 -0.065 0.000 1.061 123 Y CA -2.368 55.755 58.100 0.038 0.000 1.032 123 Y CB 1.626 40.192 38.460 0.178 0.000 1.266 123 Y HN -0.017 nan 8.280 nan 0.000 0.441 124 K N 5.184 125.164 120.400 -0.699 0.000 2.507 124 K HA 0.591 4.910 4.320 -0.002 0.000 0.251 124 K C -2.005 174.189 176.600 -0.677 0.000 0.943 124 K CA -0.861 55.096 56.287 -0.550 0.000 0.794 124 K CB 1.345 33.683 32.500 -0.270 0.000 1.188 124 K HN 0.536 nan 8.250 nan 0.000 0.428 125 K N 5.941 126.042 120.400 -0.498 0.000 2.729 125 K HA 0.317 4.636 4.320 -0.002 0.000 0.269 125 K C -1.439 175.078 176.600 -0.138 0.000 1.065 125 K CA -0.482 55.624 56.287 -0.301 0.000 1.000 125 K CB 0.403 32.745 32.500 -0.263 0.000 1.283 125 K HN 0.655 nan 8.250 nan 0.000 0.491 126 I N 0.600 121.109 120.570 -0.101 0.000 2.740 126 I HA 0.785 4.954 4.170 -0.002 0.000 0.303 126 I C -2.126 173.966 176.117 -0.042 0.000 1.044 126 I CA -2.375 58.888 61.300 -0.061 0.000 1.064 126 I CB 1.637 39.599 38.000 -0.064 0.000 1.249 126 I HN 0.349 nan 8.210 nan 0.000 0.433 127 P HA 0.178 nan 4.420 nan 0.000 0.302 127 P C -1.336 175.948 177.300 -0.026 0.000 1.301 127 P CA -0.200 62.887 63.100 -0.023 0.000 0.745 127 P CB 0.260 31.948 31.700 -0.020 0.000 1.331 128 D N -0.307 120.080 120.400 -0.023 0.000 2.317 128 D HA 0.173 4.812 4.640 -0.002 0.000 0.252 128 D C -0.677 175.608 176.300 -0.025 0.000 1.174 128 D CA -0.036 53.950 54.000 -0.023 0.000 0.866 128 D CB -0.281 40.508 40.800 -0.019 0.000 1.127 128 D HN 0.116 nan 8.370 nan 0.000 0.467 129 I N 4.815 125.369 120.570 -0.026 0.000 2.287 129 I HA 0.217 4.386 4.170 -0.002 0.000 0.290 129 I C 0.499 176.602 176.117 -0.024 0.000 1.069 129 I CA -0.690 60.594 61.300 -0.027 0.000 1.237 129 I CB 0.560 38.545 38.000 -0.026 0.000 1.418 129 I HN 0.212 nan 8.210 nan 0.000 0.481 130 R N 5.361 125.846 120.500 -0.025 0.000 2.345 130 R HA 0.333 4.672 4.340 -0.002 0.000 0.331 130 R C 0.466 176.753 176.300 -0.022 0.000 1.067 130 R CA -0.344 55.742 56.100 -0.022 0.000 0.962 130 R CB 0.357 30.644 30.300 -0.022 0.000 0.987 130 R HN 0.702 nan 8.270 nan 0.000 0.451 131 A N 3.148 125.956 122.820 -0.021 0.000 2.586 131 A HA -0.045 4.274 4.320 -0.002 0.000 0.231 131 A C 0.676 178.246 177.584 -0.022 0.000 1.055 131 A CA 0.343 52.366 52.037 -0.022 0.000 0.756 131 A CB 0.026 19.011 19.000 -0.024 0.000 0.988 131 A HN 0.975 nan 8.150 nan 0.000 0.509 132 K N -0.408 119.978 120.400 -0.024 0.000 3.495 132 K HA -0.234 4.085 4.320 -0.002 0.000 0.315 132 K C 0.710 177.300 176.600 -0.017 0.000 1.301 132 K CA 1.373 57.647 56.287 -0.022 0.000 0.985 132 K CB -1.640 30.846 32.500 -0.023 0.000 1.244 132 K HN 0.485 nan 8.250 nan 0.000 0.433 133 V N -0.153 119.750 119.914 -0.019 0.000 3.090 133 V HA 0.039 4.158 4.120 -0.002 0.000 0.237 133 V C 0.546 176.624 176.094 -0.027 0.000 1.209 133 V CA 0.435 62.722 62.300 -0.021 0.000 1.209 133 V CB 0.352 32.161 31.823 -0.022 0.000 0.971 133 V HN 0.152 nan 8.190 nan 0.000 0.477 134 D N 2.029 122.412 120.400 -0.030 0.000 2.304 134 D HA 0.209 4.848 4.640 -0.002 0.000 0.250 134 D C -0.375 175.904 176.300 -0.036 0.000 1.107 134 D CA 0.086 54.061 54.000 -0.042 0.000 0.885 134 D CB 0.585 41.359 40.800 -0.043 0.000 1.192 134 D HN 0.223 nan 8.370 nan 0.000 0.436 135 N N 1.571 120.230 118.700 -0.068 0.000 2.462 135 N HA 0.146 4.885 4.740 -0.002 0.000 0.242 135 N C -0.566 174.897 175.510 -0.080 0.000 1.010 135 N CA -0.287 52.732 53.050 -0.051 0.000 0.939 135 N CB 1.603 40.011 38.487 -0.131 0.000 1.127 135 N HN 0.102 nan 8.380 nan 0.000 0.509 136 V N 3.982 123.895 119.914 -0.002 0.000 2.498 136 V HA 0.376 4.495 4.120 -0.002 0.000 0.279 136 V C 0.600 176.700 176.094 0.010 0.000 1.048 136 V CA -0.424 61.865 62.300 -0.019 0.000 0.967 136 V CB 1.016 32.839 31.823 -0.000 0.000 0.988 136 V HN 0.438 nan 8.190 nan 0.000 0.473 137 I N 6.119 126.656 120.570 -0.055 0.000 2.382 137 I HA 0.466 4.635 4.170 -0.002 0.000 0.286 137 I C -0.489 175.623 176.117 -0.007 0.000 1.002 137 I CA -0.263 61.016 61.300 -0.035 0.000 1.135 137 I CB 1.494 39.408 38.000 -0.143 0.000 1.288 137 I HN 0.418 nan 8.210 nan 0.000 0.448 138 I N 5.699 126.283 120.570 0.024 0.000 2.336 138 I HA 0.595 4.764 4.170 -0.002 0.000 0.292 138 I C 0.296 176.435 176.117 0.036 0.000 0.991 138 I CA -0.402 60.909 61.300 0.019 0.000 1.227 138 I CB 1.640 39.644 38.000 0.007 0.000 1.366 138 I HN 0.582 nan 8.210 nan 0.000 0.466 139 A N 4.623 127.465 122.820 0.036 0.000 2.337 139 A HA 0.743 5.062 4.320 -0.002 0.000 0.329 139 A C -1.114 176.502 177.584 0.053 0.000 1.146 139 A CA -0.342 51.725 52.037 0.049 0.000 0.800 139 A CB 1.332 20.360 19.000 0.048 0.000 1.220 139 A HN 0.687 nan 8.150 nan 0.000 0.472 140 D N 2.002 122.438 120.400 0.060 0.000 2.688 140 D HA 0.384 5.023 4.640 -0.002 0.000 0.210 140 D C -2.384 173.956 176.300 0.066 0.000 1.333 140 D CA -0.939 53.099 54.000 0.063 0.000 0.920 140 D CB 1.965 42.795 40.800 0.051 0.000 1.554 140 D HN 0.077 nan 8.370 nan 0.000 0.579 141 P HA -0.088 nan 4.420 nan 0.000 0.216 141 P C 0.122 177.464 177.300 0.071 0.000 1.154 141 P CA 1.310 64.455 63.100 0.074 0.000 0.865 141 P CB 0.194 31.954 31.700 0.100 0.000 0.789 142 M N -0.938 118.700 119.600 0.064 0.000 2.393 142 M HA 0.360 4.839 4.480 -0.002 0.000 0.316 142 M C -0.510 175.807 176.300 0.029 0.000 1.087 142 M CA -0.647 54.680 55.300 0.046 0.000 0.937 142 M CB 2.204 34.822 32.600 0.031 0.000 1.668 142 M HN -0.223 nan 8.290 nan 0.000 0.438 143 I N 1.741 122.328 120.570 0.030 0.000 2.466 143 I HA 0.438 4.607 4.170 -0.002 0.000 0.279 143 I C 0.580 176.714 176.117 0.029 0.000 1.033 143 I CA -0.242 61.072 61.300 0.025 0.000 1.123 143 I CB 1.682 39.701 38.000 0.031 0.000 1.237 143 I HN 0.881 nan 8.210 nan 0.000 0.460 144 A N 3.999 126.829 122.820 0.017 0.000 2.054 144 A HA 0.038 4.357 4.320 -0.002 0.000 0.221 144 A C 1.837 179.498 177.584 0.129 0.000 1.587 144 A CA 1.185 53.245 52.037 0.038 0.000 0.664 144 A CB -0.489 18.486 19.000 -0.042 0.000 1.248 144 A HN 0.599 nan 8.150 nan 0.000 0.527 145 T N -3.692 110.932 114.554 0.117 0.000 3.107 145 T HA 0.455 4.804 4.350 -0.002 0.000 0.249 145 T C 1.029 175.811 174.700 0.137 0.000 1.096 145 T CA 1.155 63.403 62.100 0.247 0.000 1.012 145 T CB 0.357 69.325 68.868 0.166 0.000 0.977 145 T HN 1.887 nan 8.240 nan 0.000 0.527 146 A N 0.642 123.494 122.820 0.054 0.000 3.420 146 A HA -0.267 4.052 4.320 -0.002 0.000 0.269 146 A C 1.921 179.516 177.584 0.019 0.000 1.122 146 A CA 1.416 53.458 52.037 0.009 0.000 1.023 146 A CB -2.641 16.329 19.000 -0.050 0.000 1.099 146 A HN 0.603 nan 8.150 nan 0.000 0.860 147 S N -0.917 114.803 115.700 0.032 0.000 2.383 147 S HA -0.153 4.316 4.470 -0.002 0.000 0.229 147 S C 1.913 176.520 174.600 0.012 0.000 1.030 147 S CA 2.099 60.314 58.200 0.025 0.000 1.002 147 S CB -0.420 62.791 63.200 0.017 0.000 0.829 147 S HN 0.858 nan 8.310 nan 0.000 0.467 148 T N 2.490 117.047 114.554 0.004 0.000 2.701 148 T HA 0.000 4.349 4.350 -0.002 0.000 0.263 148 T C 1.910 176.613 174.700 0.006 0.000 1.040 148 T CA 1.057 63.158 62.100 0.001 0.000 1.147 148 T CB -0.272 68.597 68.868 0.001 0.000 0.865 148 T HN 0.184 nan 8.240 nan 0.000 0.426 149 M N 0.983 120.589 119.600 0.009 0.000 2.106 149 M HA -0.005 4.474 4.480 -0.002 0.000 0.259 149 M C 2.312 178.616 176.300 0.007 0.000 1.068 149 M CA 1.410 56.713 55.300 0.005 0.000 1.100 149 M CB -1.448 31.157 32.600 0.008 0.000 1.351 149 M HN 0.252 nan 8.290 nan 0.000 0.404 150 L N -0.754 120.490 121.223 0.035 0.000 2.042 150 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 150 L C 2.494 179.401 176.870 0.061 0.000 1.076 150 L CA 1.136 56.023 54.840 0.079 0.000 0.749 150 L CB -0.780 41.335 42.059 0.093 0.000 0.893 150 L HN 0.207 nan 8.230 nan 0.000 0.432 151 K N 0.189 120.611 120.400 0.037 0.000 2.057 151 K HA -0.120 4.199 4.320 -0.002 0.000 0.207 151 K C 1.835 178.443 176.600 0.013 0.000 1.049 151 K CA 1.333 57.641 56.287 0.034 0.000 0.931 151 K CB -0.403 32.113 32.500 0.027 0.000 0.714 151 K HN 0.053 nan 8.250 nan 0.000 0.440 152 V N 0.883 120.792 119.914 -0.008 0.000 2.270 152 V HA -0.217 3.902 4.120 -0.002 0.000 0.245 152 V C 2.303 178.370 176.094 -0.044 0.000 1.043 152 V CA 1.745 64.028 62.300 -0.029 0.000 1.014 152 V CB -0.452 31.351 31.823 -0.034 0.000 0.645 152 V HN 0.255 nan 8.190 nan 0.000 0.447 153 L N 0.000 121.181 121.223 -0.069 0.000 2.079 153 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 153 L C 2.576 179.386 176.870 -0.099 0.000 1.081 153 L CA 1.881 56.625 54.840 -0.161 0.000 0.752 153 L CB -0.644 41.214 42.059 -0.336 0.000 0.896 153 L HN 0.457 nan 8.230 nan 0.000 0.433 154 E N 0.726 120.931 120.200 0.007 0.000 2.284 154 E HA -0.276 4.073 4.350 -0.002 0.000 0.200 154 E C 1.402 178.027 176.600 0.041 0.000 1.008 154 E CA 1.729 58.174 56.400 0.074 0.000 0.829 154 E CB 0.192 29.939 29.700 0.078 0.000 0.744 154 E HN 0.743 nan 8.360 nan 0.000 0.491 155 E N -2.027 118.174 120.200 0.002 0.000 2.676 155 E HA 0.057 4.406 4.350 -0.002 0.000 0.225 155 E C 1.312 177.900 176.600 -0.020 0.000 0.944 155 E CA 0.018 56.416 56.400 -0.003 0.000 1.156 155 E CB 0.524 30.218 29.700 -0.008 0.000 1.117 155 E HN 0.032 nan 8.360 nan 0.000 0.523 156 V N 0.868 120.760 119.914 -0.038 0.000 2.649 156 V HA -0.123 3.996 4.120 -0.002 0.000 0.248 156 V C 2.221 178.301 176.094 -0.022 0.000 1.054 156 V CA 1.117 63.395 62.300 -0.038 0.000 1.073 156 V CB 0.332 32.124 31.823 -0.053 0.000 0.699 156 V HN 0.203 nan 8.190 nan 0.000 0.463 157 V N 0.147 120.046 119.914 -0.025 0.000 2.407 157 V HA -0.286 3.833 4.120 -0.002 0.000 0.248 157 V C 2.429 178.536 176.094 0.022 0.000 1.055 157 V CA 1.888 64.201 62.300 0.021 0.000 1.049 157 V CB -0.800 31.061 31.823 0.063 0.000 0.662 157 V HN 0.555 nan 8.190 nan 0.000 0.455 158 K N 0.765 121.175 120.400 0.017 0.000 2.059 158 K HA -0.227 4.092 4.320 -0.002 0.000 0.212 158 K C 2.158 178.756 176.600 -0.003 0.000 1.050 158 K CA 1.769 58.063 56.287 0.011 0.000 0.927 158 K CB -0.507 31.997 32.500 0.006 0.000 0.714 158 K HN 0.495 nan 8.250 nan 0.000 0.447 159 A N 1.445 124.260 122.820 -0.008 0.000 2.216 159 A HA -0.150 4.169 4.320 -0.002 0.000 0.214 159 A C 0.516 178.090 177.584 -0.017 0.000 1.160 159 A CA 0.854 52.883 52.037 -0.014 0.000 0.725 159 A CB -0.743 18.247 19.000 -0.017 0.000 0.784 159 A HN 0.612 nan 8.150 nan 0.000 0.472 160 N N -1.190 117.500 118.700 -0.018 0.000 2.642 160 N HA -0.112 4.627 4.740 -0.002 0.000 0.269 160 N C -2.762 172.731 175.510 -0.028 0.000 1.073 160 N CA 0.499 53.527 53.050 -0.036 0.000 0.748 160 N CB -0.775 37.685 38.487 -0.045 0.000 0.894 160 N HN 0.265 nan 8.380 nan 0.000 0.548 161 P HA 0.062 nan 4.420 nan 0.000 0.275 161 P C 0.642 177.944 177.300 0.003 0.000 1.266 161 P CA -0.498 62.602 63.100 0.000 0.000 0.793 161 P CB 0.656 32.368 31.700 0.020 0.000 1.074 162 K N 0.387 120.790 120.400 0.005 0.000 2.026 162 K HA -0.081 4.238 4.320 -0.002 0.000 0.208 162 K C 0.308 176.937 176.600 0.049 0.000 1.048 162 K CA 1.427 57.721 56.287 0.012 0.000 0.929 162 K CB 0.148 32.651 32.500 0.004 0.000 0.713 162 K HN 0.319 nan 8.250 nan 0.000 0.439 163 R N -0.609 119.932 120.500 0.069 0.000 2.799 163 R HA 0.488 4.827 4.340 -0.002 0.000 0.270 163 R C -1.148 175.232 176.300 0.133 0.000 1.010 163 R CA -0.783 55.381 56.100 0.108 0.000 0.916 163 R CB 1.856 32.161 30.300 0.009 0.000 1.228 163 R HN 0.015 nan 8.270 nan 0.000 0.469 164 I N 2.130 122.785 120.570 0.143 0.000 2.497 164 I HA 0.309 4.478 4.170 -0.002 0.000 0.284 164 I C -1.348 174.816 176.117 0.078 0.000 1.060 164 I CA -0.642 60.733 61.300 0.125 0.000 1.071 164 I CB 1.372 39.435 38.000 0.105 0.000 1.216 164 I HN 0.414 nan 8.210 nan 0.000 0.442 165 Y N 6.156 126.464 120.300 0.013 0.000 2.361 165 Y HA 0.591 5.139 4.550 -0.002 0.000 0.332 165 Y C 0.154 176.079 175.900 0.041 0.000 1.101 165 Y CA -0.572 57.560 58.100 0.053 0.000 1.137 165 Y CB 1.674 40.070 38.460 -0.106 0.000 1.207 165 Y HN 0.321 nan 8.280 nan 0.000 0.463 166 I N 3.189 123.917 120.570 0.263 0.000 2.474 166 I HA 0.507 4.676 4.170 -0.002 0.000 0.294 166 I C -1.186 175.064 176.117 0.222 0.000 1.005 166 I CA -1.002 60.400 61.300 0.170 0.000 1.113 166 I CB 1.753 39.819 38.000 0.110 0.000 1.289 166 I HN 0.211 nan 8.210 nan 0.000 0.436 167 V N 4.803 124.806 119.914 0.149 0.000 2.531 167 V HA 0.622 4.741 4.120 -0.002 0.000 0.301 167 V C -0.325 175.840 176.094 0.117 0.000 1.034 167 V CA -0.393 61.999 62.300 0.153 0.000 0.865 167 V CB 1.781 33.656 31.823 0.086 0.000 0.995 167 V HN 0.895 nan 8.190 nan 0.000 0.424 168 S N 4.283 120.061 115.700 0.129 0.000 2.607 168 S HA 0.659 5.128 4.470 -0.002 0.000 0.273 168 S C 0.170 174.824 174.600 0.091 0.000 1.148 168 S CA -0.831 57.425 58.200 0.094 0.000 0.833 168 S CB 1.908 65.159 63.200 0.085 0.000 1.130 168 S HN 0.261 nan 8.310 nan 0.000 0.470 169 I N 0.357 120.967 120.570 0.067 0.000 2.429 169 I HA 0.352 4.521 4.170 -0.002 0.000 0.247 169 I C 0.555 176.708 176.117 0.060 0.000 1.099 169 I CA 0.978 62.310 61.300 0.053 0.000 1.422 169 I CB -0.864 37.151 38.000 0.025 0.000 1.112 169 I HN 0.583 nan 8.210 nan 0.000 0.430 170 I N -0.056 120.551 120.570 0.062 0.000 2.619 170 I HA 0.293 4.462 4.170 -0.002 0.000 0.292 170 I C -0.696 175.456 176.117 0.057 0.000 1.100 170 I CA -0.207 61.129 61.300 0.059 0.000 1.043 170 I CB 2.263 40.299 38.000 0.060 0.000 1.239 170 I HN -0.137 nan 8.210 nan 0.000 0.420 171 S N 2.579 118.311 115.700 0.053 0.000 2.536 171 S HA 0.486 4.955 4.470 -0.002 0.000 0.287 171 S C -0.373 174.256 174.600 0.048 0.000 1.101 171 S CA -0.779 57.450 58.200 0.048 0.000 0.950 171 S CB 2.017 65.243 63.200 0.044 0.000 1.056 171 S HN 0.733 nan 8.310 nan 0.000 0.481 172 S N 0.738 116.472 115.700 0.057 0.000 2.584 172 S HA 0.257 4.726 4.470 -0.002 0.000 0.273 172 S C 0.962 175.605 174.600 0.072 0.000 1.311 172 S CA -0.516 57.729 58.200 0.076 0.000 1.034 172 S CB 0.879 64.147 63.200 0.113 0.000 0.939 172 S HN 0.859 nan 8.310 nan 0.000 0.513 173 E N 0.940 121.184 120.200 0.074 0.000 2.130 173 E HA -0.258 4.091 4.350 -0.002 0.000 0.196 173 E C 1.465 178.111 176.600 0.077 0.000 0.998 173 E CA 1.487 57.922 56.400 0.058 0.000 0.806 173 E CB -0.274 29.461 29.700 0.058 0.000 0.738 173 E HN 0.892 nan 8.360 nan 0.000 0.459 174 Y N 0.416 120.715 120.300 -0.002 0.000 2.145 174 Y HA -0.098 4.451 4.550 -0.001 0.000 0.286 174 Y C 2.129 178.027 175.900 -0.003 0.000 1.145 174 Y CA 2.109 60.207 58.100 -0.004 0.000 1.148 174 Y CB -0.854 37.605 38.460 -0.003 0.000 0.981 174 Y HN 0.066 nan 8.280 nan 0.000 0.507 175 G N -0.254 108.507 108.800 -0.065 0.000 2.433 175 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.216 175 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.216 175 G C 1.751 176.562 174.900 -0.149 0.000 1.186 175 G CA 1.659 46.670 45.100 -0.150 0.000 0.779 175 G HN 0.368 nan 8.290 nan 0.000 0.543 176 V N 1.456 121.326 119.914 -0.073 0.000 2.324 176 V HA -0.274 3.845 4.120 -0.002 0.000 0.250 176 V C 2.560 178.595 176.094 -0.098 0.000 1.060 176 V CA 2.325 64.589 62.300 -0.061 0.000 1.042 176 V CB -0.663 31.141 31.823 -0.032 0.000 0.650 176 V HN 0.509 nan 8.190 nan 0.000 0.450 177 N N -0.008 118.617 118.700 -0.125 0.000 2.216 177 N HA -0.169 4.570 4.740 -0.002 0.000 0.183 177 N C 1.851 177.251 175.510 -0.183 0.000 1.017 177 N CA 1.364 54.335 53.050 -0.132 0.000 0.861 177 N CB -0.221 38.202 38.487 -0.106 0.000 0.986 177 N HN 0.412 nan 8.380 nan 0.000 0.428 178 K N -0.007 120.211 120.400 -0.303 0.000 2.097 178 K HA -0.074 4.245 4.320 -0.002 0.000 0.206 178 K C 1.770 178.267 176.600 -0.173 0.000 1.049 178 K CA 1.109 57.210 56.287 -0.310 0.000 0.933 178 K CB -0.066 32.127 32.500 -0.512 0.000 0.717 178 K HN 0.249 nan 8.250 nan 0.000 0.442 179 I N 0.728 121.225 120.570 -0.122 0.000 2.162 179 I HA -0.264 3.905 4.170 -0.002 0.000 0.238 179 I C 2.063 178.159 176.117 -0.035 0.000 1.076 179 I CA 0.963 62.247 61.300 -0.027 0.000 1.353 179 I CB -0.189 37.805 38.000 -0.011 0.000 1.063 179 I HN 0.124 nan 8.210 nan 0.000 0.408 180 L N 0.710 121.889 121.223 -0.073 0.000 2.353 180 L HA -0.164 4.175 4.340 -0.002 0.000 0.220 180 L C 2.527 179.338 176.870 -0.098 0.000 1.133 180 L CA 1.289 56.075 54.840 -0.092 0.000 0.798 180 L CB -0.595 41.407 42.059 -0.094 0.000 0.922 180 L HN 0.402 nan 8.230 nan 0.000 0.445 181 S N -1.100 114.535 115.700 -0.108 0.000 2.478 181 S HA -0.078 4.391 4.470 -0.002 0.000 0.222 181 S C 1.845 176.358 174.600 -0.146 0.000 1.008 181 S CA 0.259 58.395 58.200 -0.108 0.000 0.928 181 S CB 0.174 63.312 63.200 -0.102 0.000 0.781 181 S HN 0.223 nan 8.310 nan 0.000 0.518 182 K N 0.944 121.213 120.400 -0.218 0.000 2.242 182 K HA 0.218 4.537 4.320 -0.002 0.000 0.200 182 K C -0.592 175.650 176.600 -0.595 0.000 1.050 182 K CA 0.495 56.520 56.287 -0.437 0.000 0.981 182 K CB -0.024 32.140 32.500 -0.560 0.000 0.795 182 K HN 0.528 nan 8.250 nan 0.000 0.477 183 Y N -0.183 120.040 120.300 -0.129 0.000 2.535 183 Y HA 0.323 4.872 4.550 -0.002 0.000 0.351 183 Y C -2.193 173.428 175.900 -0.464 0.000 1.050 183 Y CA -2.203 55.708 58.100 -0.315 0.000 1.168 183 Y CB 1.695 39.807 38.460 -0.579 0.000 1.116 183 Y HN 0.039 nan 8.280 nan 0.000 0.654 184 P HA -0.212 nan 4.420 nan 0.000 0.220 184 P C 1.163 178.428 177.300 -0.058 0.000 1.144 184 P CA 1.562 64.634 63.100 -0.047 0.000 0.800 184 P CB -0.143 31.577 31.700 0.033 0.000 0.772 185 F N -2.707 117.253 119.950 0.017 0.000 2.780 185 F HA 0.211 4.737 4.527 -0.001 0.000 0.299 185 F C 0.830 176.622 175.800 -0.014 0.000 1.146 185 F CA -0.529 57.464 58.000 -0.012 0.000 1.428 185 F CB -1.109 37.912 39.000 0.036 0.000 1.115 185 F HN -0.260 nan 8.300 nan 0.000 0.583 186 I N 1.156 121.389 120.570 -0.562 0.000 2.634 186 I HA -0.063 4.106 4.170 -0.002 0.000 0.284 186 I C -0.618 175.434 176.117 -0.109 0.000 1.124 186 I CA -0.165 60.952 61.300 -0.304 0.000 1.417 186 I CB 0.375 38.163 38.000 -0.355 0.000 1.396 186 I HN 0.022 nan 8.210 nan 0.000 0.571 187 Y N 6.342 126.542 120.300 -0.167 0.000 2.518 187 Y HA 0.253 4.802 4.550 -0.002 0.000 0.344 187 Y C -0.041 175.978 175.900 0.199 0.000 0.982 187 Y CA -0.799 57.287 58.100 -0.023 0.000 1.234 187 Y CB 0.899 39.117 38.460 -0.404 0.000 1.114 187 Y HN 0.339 nan 8.280 nan 0.000 0.515 188 L N 5.562 126.957 121.223 0.286 0.000 2.257 188 L HA 0.499 4.838 4.340 -0.002 0.000 0.290 188 L C -1.556 175.498 176.870 0.308 0.000 1.044 188 L CA -0.708 54.295 54.840 0.272 0.000 0.810 188 L CB -0.497 41.621 42.059 0.099 0.000 1.193 188 L HN 0.242 nan 8.230 nan 0.000 0.425 189 F N 3.576 123.650 119.950 0.206 0.000 2.421 189 F HA 0.728 5.254 4.527 -0.002 0.000 0.337 189 F C 0.712 176.593 175.800 0.135 0.000 1.105 189 F CA -0.294 57.827 58.000 0.201 0.000 1.049 189 F CB 2.030 41.130 39.000 0.167 0.000 1.139 189 F HN 0.519 nan 8.300 nan 0.000 0.479 190 T N 1.959 116.655 114.554 0.238 0.000 2.889 190 T HA 0.385 4.734 4.350 -0.002 0.000 0.315 190 T C 0.227 175.005 174.700 0.130 0.000 1.291 190 T CA -0.482 61.714 62.100 0.160 0.000 1.028 190 T CB 1.423 70.354 68.868 0.105 0.000 1.235 190 T HN 0.220 nan 8.240 nan 0.000 0.491 191 V N 1.723 121.700 119.914 0.106 0.000 2.649 191 V HA 0.518 4.637 4.120 -0.002 0.000 0.248 191 V C 1.025 177.158 176.094 0.064 0.000 1.054 191 V CA 1.339 63.691 62.300 0.087 0.000 1.073 191 V CB -0.234 31.631 31.823 0.070 0.000 0.699 191 V HN 0.985 nan 8.190 nan 0.000 0.463 192 A N -0.477 122.378 122.820 0.058 0.000 2.589 192 A HA 0.754 5.073 4.320 -0.002 0.000 0.296 192 A C -1.263 176.346 177.584 0.042 0.000 1.062 192 A CA -0.456 51.608 52.037 0.045 0.000 0.686 192 A CB 1.369 20.394 19.000 0.041 0.000 1.282 192 A HN 0.122 nan 8.150 nan 0.000 0.404 193 I N 2.321 122.911 120.570 0.033 0.000 2.382 193 I HA 0.274 4.443 4.170 -0.002 0.000 0.285 193 I C -0.985 175.151 176.117 0.033 0.000 1.007 193 I CA -0.616 60.703 61.300 0.032 0.000 1.142 193 I CB 1.537 39.550 38.000 0.020 0.000 1.289 193 I HN 0.516 nan 8.210 nan 0.000 0.453 194 D N 8.583 129.007 120.400 0.040 0.000 2.264 194 D HA 0.205 4.844 4.640 -0.002 0.000 0.249 194 D C -1.269 175.056 176.300 0.042 0.000 1.070 194 D CA -1.762 52.261 54.000 0.040 0.000 0.912 194 D CB 1.449 42.276 40.800 0.045 0.000 1.193 194 D HN 0.268 nan 8.370 nan 0.000 0.427 195 P HA -0.139 nan 4.420 nan 0.000 0.214 195 P C 0.073 177.397 177.300 0.040 0.000 1.162 195 P CA 1.443 64.564 63.100 0.035 0.000 0.879 195 P CB 0.528 32.244 31.700 0.026 0.000 0.786 196 E N -1.152 119.070 120.200 0.036 0.000 2.423 196 E HA 0.635 4.984 4.350 -0.002 0.000 0.269 196 E C -0.884 175.737 176.600 0.034 0.000 0.948 196 E CA -1.114 55.304 56.400 0.030 0.000 0.802 196 E CB 1.463 31.172 29.700 0.015 0.000 1.339 196 E HN -0.071 nan 8.360 nan 0.000 0.445 197 L N 1.246 122.479 121.223 0.017 0.000 2.319 197 L HA 0.460 4.799 4.340 -0.002 0.000 0.267 197 L C -0.209 176.674 176.870 0.022 0.000 1.011 197 L CA -1.159 53.695 54.840 0.025 0.000 0.818 197 L CB 1.604 43.659 42.059 -0.006 0.000 1.316 197 L HN 0.699 nan 8.230 nan 0.000 0.432 198 N N -0.649 118.085 118.700 0.058 0.000 2.566 198 N HA 0.203 4.942 4.740 -0.002 0.000 0.299 198 N C 0.221 175.755 175.510 0.039 0.000 1.277 198 N CA -0.763 52.314 53.050 0.045 0.000 0.965 198 N CB 0.165 38.688 38.487 0.059 0.000 1.142 198 N HN 0.381 nan 8.380 nan 0.000 0.596 199 N N -0.403 118.314 118.700 0.029 0.000 2.381 199 N HA -0.084 4.655 4.740 -0.002 0.000 0.182 199 N C 0.380 175.919 175.510 0.048 0.000 1.025 199 N CA 0.906 53.969 53.050 0.021 0.000 0.888 199 N CB -0.023 38.469 38.487 0.009 0.000 0.965 199 N HN 0.591 nan 8.380 nan 0.000 0.438 200 K N -0.214 120.246 120.400 0.099 0.000 2.393 200 K HA 0.145 4.464 4.320 -0.002 0.000 0.193 200 K C 0.684 177.416 176.600 0.220 0.000 1.026 200 K CA 0.310 56.697 56.287 0.167 0.000 1.064 200 K CB 0.602 33.215 32.500 0.188 0.000 0.833 200 K HN 0.142 nan 8.250 nan 0.000 0.521 201 G N 1.202 110.094 108.800 0.154 0.000 2.164 201 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.212 201 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.212 201 G C -0.739 174.120 174.900 -0.068 0.000 1.031 201 G CA -0.472 44.645 45.100 0.029 0.000 0.730 201 G HN 0.159 nan 8.290 nan 0.000 0.501 202 Y N -0.457 119.845 120.300 0.004 0.000 2.387 202 Y HA 0.654 5.204 4.550 -0.001 0.000 0.336 202 Y C 1.263 177.171 175.900 0.015 0.000 1.067 202 Y CA -1.228 56.879 58.100 0.011 0.000 1.114 202 Y CB 1.067 39.529 38.460 0.003 0.000 1.208 202 Y HN 0.170 nan 8.280 nan 0.000 0.458 203 I N 4.582 125.220 120.570 0.112 0.000 2.556 203 I HA 0.083 4.252 4.170 -0.002 0.000 0.284 203 I C -0.664 175.512 176.117 0.098 0.000 1.114 203 I CA 0.211 61.562 61.300 0.085 0.000 1.418 203 I CB 0.255 38.293 38.000 0.063 0.000 1.394 203 I HN 0.309 nan 8.210 nan 0.000 0.552 204 L N 8.562 129.827 121.223 0.071 0.000 2.333 204 L HA 0.345 4.684 4.340 -0.002 0.000 0.280 204 L C -1.787 175.108 176.870 0.043 0.000 1.004 204 L CA -1.362 53.510 54.840 0.054 0.000 0.820 204 L CB 1.763 43.848 42.059 0.043 0.000 1.247 204 L HN 0.333 nan 8.230 nan 0.000 0.416 205 P HA -0.060 nan 4.420 nan 0.000 0.217 205 P C 0.916 178.246 177.300 0.050 0.000 1.150 205 P CA 1.104 64.225 63.100 0.035 0.000 0.832 205 P CB 0.225 31.941 31.700 0.027 0.000 0.787 206 G N 0.099 108.934 108.800 0.059 0.000 2.564 206 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.273 206 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.273 206 G C -0.204 174.744 174.900 0.080 0.000 1.242 206 G CA 0.372 45.519 45.100 0.078 0.000 0.951 206 G HN 0.403 nan 8.290 nan 0.000 0.564 207 L N -2.643 118.642 121.223 0.104 0.000 3.631 207 L HA 0.695 5.034 4.340 -0.002 0.000 0.346 207 L C 1.051 177.969 176.870 0.080 0.000 1.329 207 L CA 0.736 55.641 54.840 0.108 0.000 1.018 207 L CB 0.048 42.220 42.059 0.188 0.000 1.412 207 L HN 2.801 nan 8.230 nan 0.000 0.618 208 G N 0.508 109.363 108.800 0.093 0.000 2.615 208 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.218 208 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.218 208 G C -0.974 174.036 174.900 0.183 0.000 1.339 208 G CA 0.015 45.160 45.100 0.075 0.000 0.884 208 G HN 0.558 nan 8.290 nan 0.000 0.559 209 D N 0.687 121.176 120.400 0.147 0.000 2.316 209 D HA 0.656 5.295 4.640 -0.002 0.000 0.245 209 D C 1.405 177.721 176.300 0.026 0.000 1.171 209 D CA 1.067 55.194 54.000 0.212 0.000 0.856 209 D CB 0.982 41.911 40.800 0.216 0.000 1.090 209 D HN 0.991 nan 8.370 nan 0.000 0.476 210 A N 3.648 126.507 122.820 0.064 0.000 1.903 210 A HA -0.157 4.162 4.320 -0.002 0.000 0.219 210 A C 2.136 179.693 177.584 -0.046 0.000 1.191 210 A CA 2.027 54.098 52.037 0.058 0.000 0.638 210 A CB -1.295 17.796 19.000 0.152 0.000 0.823 210 A HN 0.698 nan 8.150 nan 0.000 0.451 211 G N -0.712 108.120 108.800 0.053 0.000 2.446 211 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.217 211 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.217 211 G C 1.444 176.354 174.900 0.018 0.000 1.168 211 G CA 1.291 46.471 45.100 0.134 0.000 0.771 211 G HN 0.579 nan 8.290 nan 0.000 0.551 212 D N 0.104 120.484 120.400 -0.032 0.000 2.117 212 D HA -0.084 4.555 4.640 -0.002 0.000 0.198 212 D C 2.502 178.647 176.300 -0.258 0.000 0.982 212 D CA 0.483 54.433 54.000 -0.083 0.000 0.828 212 D CB -0.006 40.757 40.800 -0.061 0.000 0.967 212 D HN 0.023 nan 8.370 nan 0.000 0.464 213 R N 0.354 120.574 120.500 -0.467 0.000 2.193 213 R HA -0.019 4.320 4.340 -0.002 0.000 0.229 213 R C 1.844 177.602 176.300 -0.903 0.000 1.110 213 R CA 0.838 56.400 56.100 -0.897 0.000 0.988 213 R CB -0.456 28.814 30.300 -1.716 0.000 0.871 213 R HN 0.206 nan 8.270 nan 0.000 0.458 214 A N -0.968 121.436 122.820 -0.693 0.000 1.973 214 A HA 0.158 4.477 4.320 -0.002 0.000 0.210 214 A C 1.292 178.403 177.584 -0.787 0.000 1.200 214 A CA 0.259 51.880 52.037 -0.692 0.000 0.707 214 A CB 0.118 18.515 19.000 -1.005 0.000 0.862 214 A HN 0.237 nan 8.150 nan 0.000 0.461 215 F N -0.602 119.343 119.950 -0.009 0.000 2.767 215 F HA 0.344 4.870 4.527 -0.002 0.000 0.323 215 F C 1.536 177.326 175.800 -0.016 0.000 1.091 215 F CA -0.276 57.725 58.000 0.002 0.000 1.192 215 F CB 0.170 39.178 39.000 0.013 0.000 1.056 215 F HN 0.220 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 3.959 3.960 -0.002 0.000 0.244 216 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 216 G CA 0.000 45.113 45.100 0.021 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925