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 3js4_1_D DATA FIRST_RESID 1 DATA SEQUENCE MFELSDLPYE GLEPYISSHL LDRHYNGHHK TYVDVLNKLV VGTEFEGLGN DATA SEQUENCE ESLGDIVVKA HNSGSAGRAI FNNAAQIWNH DFYWQSMKPN GGGNPPEKLR DATA SEQUENCE EMIEHSFGSV EGFNNAFTTS GLGQFGSGWV WLVYDEDAKA LKVVSTANAD DATA SEQUENCE SPLLTQGQLP LATMDVWEHA YYLDYLNLRK KYIDVFLEHL LNWDFVLGRL DATA SEQUENCE EDAGVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.124 176.300 -0.293 0.000 1.140 1 M CA 0.000 55.144 55.300 -0.260 0.000 0.988 1 M CB 0.000 32.551 32.600 -0.081 0.000 1.302 2 F N 0.999 120.979 119.950 0.050 0.000 2.410 2 F HA 0.458 4.988 4.527 0.004 0.000 0.334 2 F C 0.491 176.314 175.800 0.038 0.000 1.134 2 F CA 0.130 58.163 58.000 0.055 0.000 1.227 2 F CB 0.483 39.522 39.000 0.066 0.000 1.194 2 F HN 0.395 nan 8.300 nan 0.000 0.571 3 E N 0.821 121.155 120.200 0.224 0.000 2.343 3 E HA 0.399 4.751 4.350 0.002 0.000 0.270 3 E C -1.652 174.990 176.600 0.069 0.000 0.895 3 E CA -1.284 55.178 56.400 0.105 0.000 0.767 3 E CB 2.584 32.324 29.700 0.067 0.000 1.248 3 E HN 0.368 nan 8.360 nan 0.000 0.440 4 L N 2.300 123.504 121.223 -0.032 0.000 2.363 4 L HA 0.240 4.581 4.340 0.002 0.000 0.286 4 L C -0.608 176.229 176.870 -0.055 0.000 1.106 4 L CA 0.338 55.080 54.840 -0.163 0.000 0.859 4 L CB 0.284 42.142 42.059 -0.335 0.000 1.223 4 L HN 0.337 nan 8.230 nan 0.000 0.446 5 S N 3.225 118.941 115.700 0.027 0.000 2.572 5 S HA 0.100 4.571 4.470 0.002 0.000 0.279 5 S C -0.226 174.434 174.600 0.100 0.000 1.341 5 S CA -0.579 57.666 58.200 0.075 0.000 1.043 5 S CB 0.158 63.423 63.200 0.109 0.000 0.887 5 S HN 0.589 nan 8.310 nan 0.000 0.516 6 D N 1.769 122.189 120.400 0.033 0.000 2.472 6 D HA 0.077 4.718 4.640 0.002 0.000 0.237 6 D C 0.468 176.640 176.300 -0.214 0.000 1.141 6 D CA 0.237 54.210 54.000 -0.046 0.000 0.875 6 D CB 0.270 41.023 40.800 -0.078 0.000 1.192 6 D HN 0.331 nan 8.370 nan 0.000 0.450 7 L N 3.045 123.960 121.223 -0.514 0.000 2.467 7 L HA 0.067 4.408 4.340 0.002 0.000 0.270 7 L C -1.110 175.357 176.870 -0.670 0.000 1.205 7 L CA -1.183 53.167 54.840 -0.817 0.000 0.828 7 L CB 0.118 41.484 42.059 -1.155 0.000 1.101 7 L HN 0.296 nan 8.230 nan 0.000 0.479 8 P HA 0.058 nan 4.420 nan 0.000 0.249 8 P C -1.424 175.646 177.300 -0.384 0.000 1.229 8 P CA 0.541 63.322 63.100 -0.531 0.000 0.788 8 P CB 0.121 31.600 31.700 -0.369 0.000 1.072 9 Y N -4.299 115.904 120.300 -0.162 0.000 2.689 9 Y HA 0.427 4.978 4.550 0.001 0.000 0.333 9 Y C 1.111 176.914 175.900 -0.162 0.000 1.208 9 Y CA -1.208 56.812 58.100 -0.132 0.000 1.055 9 Y CB 0.202 38.597 38.460 -0.110 0.000 1.304 9 Y HN -0.361 nan 8.280 nan 0.000 0.455 10 E N 0.977 121.235 120.200 0.096 0.000 2.158 10 E HA 0.295 4.646 4.350 0.002 0.000 0.191 10 E C 0.480 177.107 176.600 0.046 0.000 0.982 10 E CA 1.091 57.503 56.400 0.020 0.000 0.823 10 E CB 0.264 29.969 29.700 0.008 0.000 0.766 10 E HN 0.876 nan 8.360 nan 0.000 0.468 11 G N -0.234 108.631 108.800 0.108 0.000 2.506 11 G HA2 0.426 4.387 3.960 0.002 0.000 0.292 11 G HA3 0.426 4.387 3.960 0.002 0.000 0.292 11 G C -0.918 173.959 174.900 -0.038 0.000 1.425 11 G CA -0.815 44.317 45.100 0.054 0.000 0.788 11 G HN 0.030 nan 8.290 nan 0.000 0.490 12 L N 0.353 121.555 121.223 -0.035 0.000 3.366 12 L HA 0.311 4.653 4.340 0.002 0.000 0.304 12 L C 0.482 177.372 176.870 0.033 0.000 1.292 12 L CA -0.223 54.586 54.840 -0.052 0.000 1.012 12 L CB 0.607 42.631 42.059 -0.058 0.000 1.414 12 L HN 0.467 nan 8.230 nan 0.000 0.603 13 E N 2.166 122.345 120.200 -0.034 0.000 2.398 13 E HA 0.049 4.400 4.350 0.002 0.000 0.263 13 E C -1.373 175.032 176.600 -0.325 0.000 1.046 13 E CA -1.154 55.175 56.400 -0.119 0.000 0.908 13 E CB 0.786 30.433 29.700 -0.089 0.000 0.963 13 E HN 0.045 nan 8.360 nan 0.000 0.431 14 P HA -0.012 nan 4.420 nan 0.000 0.262 14 P C 0.055 177.161 177.300 -0.324 0.000 1.304 14 P CA 0.512 63.363 63.100 -0.414 0.000 0.859 14 P CB 0.234 31.685 31.700 -0.416 0.000 1.310 15 Y N 0.643 120.962 120.300 0.032 0.000 2.200 15 Y HA 0.005 4.556 4.550 0.001 0.000 0.290 15 Y C 1.532 177.591 175.900 0.266 0.000 1.137 15 Y CA 0.468 58.652 58.100 0.139 0.000 1.163 15 Y CB -0.432 38.079 38.460 0.085 0.000 0.988 15 Y HN -0.122 nan 8.280 nan 0.000 0.518 16 I N 0.869 121.631 120.570 0.319 0.000 2.410 16 I HA 0.178 4.350 4.170 0.002 0.000 0.286 16 I C 0.199 176.415 176.117 0.164 0.000 1.009 16 I CA -1.234 60.249 61.300 0.305 0.000 1.111 16 I CB 0.944 39.154 38.000 0.352 0.000 1.262 16 I HN 0.008 nan 8.210 nan 0.000 0.443 17 S N 3.633 119.405 115.700 0.119 0.000 2.573 17 S HA 0.022 4.493 4.470 0.002 0.000 0.277 17 S C 1.501 176.168 174.600 0.112 0.000 1.346 17 S CA 0.233 58.478 58.200 0.075 0.000 1.034 17 S CB 1.082 64.315 63.200 0.055 0.000 0.879 17 S HN 0.724 nan 8.310 nan 0.000 0.528 18 S N 0.524 116.278 115.700 0.089 0.000 2.387 18 S HA -0.314 4.157 4.470 0.002 0.000 0.230 18 S C 1.772 176.473 174.600 0.169 0.000 1.035 18 S CA 1.819 60.079 58.200 0.100 0.000 1.014 18 S CB -1.115 62.121 63.200 0.061 0.000 0.836 18 S HN 0.934 nan 8.310 nan 0.000 0.466 19 H N -0.348 118.758 119.070 0.061 0.000 2.357 19 H HA -0.035 4.522 4.556 0.002 0.000 0.301 19 H C 2.252 177.651 175.328 0.118 0.000 1.082 19 H CA 1.377 57.468 56.048 0.072 0.000 1.342 19 H CB -0.179 29.613 29.762 0.050 0.000 1.389 19 H HN 0.446 nan 8.280 nan 0.000 0.511 20 L N 0.915 122.186 121.223 0.079 0.000 1.994 20 L HA -0.145 4.196 4.340 0.002 0.000 0.208 20 L C 2.447 179.471 176.870 0.257 0.000 1.071 20 L CA 1.310 56.206 54.840 0.092 0.000 0.745 20 L CB -1.056 41.086 42.059 0.139 0.000 0.892 20 L HN 0.337 nan 8.230 nan 0.000 0.431 21 L N -0.009 121.374 121.223 0.267 0.000 2.013 21 L HA -0.267 4.074 4.340 0.002 0.000 0.212 21 L C 2.220 179.241 176.870 0.252 0.000 1.073 21 L CA 2.396 57.401 54.840 0.275 0.000 0.753 21 L CB -1.051 41.092 42.059 0.141 0.000 0.890 21 L HN 0.571 nan 8.230 nan 0.000 0.432 22 D N -1.203 119.322 120.400 0.209 0.000 2.104 22 D HA -0.270 4.371 4.640 0.002 0.000 0.194 22 D C 2.284 178.726 176.300 0.238 0.000 0.994 22 D CA 1.189 55.313 54.000 0.207 0.000 0.830 22 D CB -0.086 40.821 40.800 0.178 0.000 0.959 22 D HN 0.115 nan 8.370 nan 0.000 0.452 23 R N -0.435 120.209 120.500 0.240 0.000 2.081 23 R HA -0.103 4.238 4.340 0.002 0.000 0.235 23 R C 2.264 178.788 176.300 0.374 0.000 1.131 23 R CA 1.915 58.150 56.100 0.224 0.000 0.960 23 R CB -0.995 29.384 30.300 0.132 0.000 0.856 23 R HN 0.518 nan 8.270 nan 0.000 0.436 24 H N -2.101 117.180 119.070 0.353 0.000 2.363 24 H HA -0.147 4.411 4.556 0.004 0.000 0.301 24 H C 1.447 177.126 175.328 0.586 0.000 1.074 24 H CA 1.459 57.795 56.048 0.480 0.000 1.354 24 H CB 0.051 30.203 29.762 0.651 0.000 1.397 24 H HN 0.289 nan 8.280 nan 0.000 0.516 25 Y N 1.052 121.621 120.300 0.448 0.000 2.177 25 Y HA -0.050 4.501 4.550 0.002 0.000 0.291 25 Y C 2.019 177.999 175.900 0.133 0.000 1.117 25 Y CA 1.204 59.458 58.100 0.257 0.000 1.114 25 Y CB -0.214 38.145 38.460 -0.168 0.000 1.017 25 Y HN 0.165 nan 8.280 nan 0.000 0.505 26 N N 0.095 118.813 118.700 0.031 0.000 2.463 26 N HA 0.019 4.760 4.740 0.002 0.000 0.181 26 N C 1.482 176.942 175.510 -0.083 0.000 1.078 26 N CA 0.929 53.905 53.050 -0.124 0.000 0.902 26 N CB 0.027 38.498 38.487 -0.026 0.000 0.970 26 N HN 0.544 nan 8.380 nan 0.000 0.451 27 G N 0.302 109.096 108.800 -0.009 0.000 2.680 27 G HA2 -0.057 3.904 3.960 0.002 0.000 0.224 27 G HA3 -0.057 3.904 3.960 0.002 0.000 0.224 27 G C 1.210 175.986 174.900 -0.207 0.000 1.454 27 G CA 0.049 45.080 45.100 -0.114 0.000 0.900 27 G HN 0.247 nan 8.290 nan 0.000 0.570 28 H N -0.307 118.676 119.070 -0.146 0.000 2.293 28 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 28 H C 2.235 177.391 175.328 -0.287 0.000 1.082 28 H CA 1.799 57.648 56.048 -0.332 0.000 1.308 28 H CB -0.428 29.080 29.762 -0.424 0.000 1.375 28 H HN 0.519 nan 8.280 nan 0.000 0.495 29 H N 0.927 119.973 119.070 -0.040 0.000 2.357 29 H HA -0.085 4.472 4.556 0.002 0.000 0.301 29 H C 2.567 177.863 175.328 -0.054 0.000 1.082 29 H CA 1.068 57.106 56.048 -0.016 0.000 1.342 29 H CB 0.298 30.164 29.762 0.174 0.000 1.389 29 H HN 0.132 nan 8.280 nan 0.000 0.511 30 K N -0.173 120.177 120.400 -0.083 0.000 2.057 30 K HA -0.129 4.192 4.320 0.002 0.000 0.207 30 K C 2.033 178.567 176.600 -0.110 0.000 1.049 30 K CA 1.776 57.959 56.287 -0.175 0.000 0.931 30 K CB 0.011 32.369 32.500 -0.237 0.000 0.714 30 K HN 0.261 nan 8.250 nan 0.000 0.440 31 T N 0.538 114.983 114.554 -0.180 0.000 2.684 31 T HA -0.181 4.170 4.350 0.002 0.000 0.267 31 T C 1.537 176.140 174.700 -0.161 0.000 1.036 31 T CA 1.704 63.668 62.100 -0.227 0.000 1.148 31 T CB -0.489 68.158 68.868 -0.369 0.000 0.863 31 T HN 0.241 nan 8.240 nan 0.000 0.436 32 Y N 1.252 121.527 120.300 -0.042 0.000 2.139 32 Y HA -0.170 4.380 4.550 0.000 0.000 0.282 32 Y C 2.611 178.502 175.900 -0.014 0.000 1.179 32 Y CA 0.284 58.367 58.100 -0.028 0.000 1.161 32 Y CB -1.351 37.095 38.460 -0.023 0.000 0.970 32 Y HN 0.033 nan 8.280 nan 0.000 0.511 33 V N 0.134 120.148 119.914 0.167 0.000 2.261 33 V HA -0.287 3.834 4.120 0.002 0.000 0.246 33 V C 2.013 178.163 176.094 0.093 0.000 1.047 33 V CA 2.175 64.545 62.300 0.116 0.000 1.015 33 V CB -0.648 31.224 31.823 0.082 0.000 0.642 33 V HN 0.320 nan 8.190 nan 0.000 0.446 34 D N 0.024 120.450 120.400 0.042 0.000 2.123 34 D HA -0.135 4.506 4.640 0.002 0.000 0.196 34 D C 2.156 178.484 176.300 0.046 0.000 0.992 34 D CA 1.310 55.329 54.000 0.031 0.000 0.833 34 D CB -0.352 40.440 40.800 -0.014 0.000 0.954 34 D HN 0.318 nan 8.370 nan 0.000 0.455 35 V N 0.890 120.825 119.914 0.035 0.000 2.358 35 V HA -0.183 3.938 4.120 0.002 0.000 0.246 35 V C 2.435 178.569 176.094 0.067 0.000 1.047 35 V CA 0.880 63.206 62.300 0.044 0.000 1.035 35 V CB -0.358 31.487 31.823 0.036 0.000 0.658 35 V HN 0.125 nan 8.190 nan 0.000 0.452 36 L N 0.750 122.009 121.223 0.059 0.000 2.083 36 L HA -0.139 4.202 4.340 0.002 0.000 0.209 36 L C 2.180 179.140 176.870 0.151 0.000 1.083 36 L CA 1.863 56.717 54.840 0.022 0.000 0.752 36 L CB -0.934 41.011 42.059 -0.190 0.000 0.899 36 L HN 0.310 nan 8.230 nan 0.000 0.433 37 N N -0.192 118.635 118.700 0.211 0.000 2.166 37 N HA -0.185 4.556 4.740 0.002 0.000 0.186 37 N C 1.795 177.404 175.510 0.165 0.000 1.019 37 N CA 1.252 54.455 53.050 0.254 0.000 0.856 37 N CB -0.091 38.514 38.487 0.196 0.000 0.993 37 N HN 0.440 nan 8.380 nan 0.000 0.426 38 K N 0.600 121.071 120.400 0.117 0.000 2.025 38 K HA 0.055 4.376 4.320 0.002 0.000 0.207 38 K C 2.093 178.754 176.600 0.102 0.000 1.049 38 K CA 0.679 57.020 56.287 0.090 0.000 0.933 38 K CB -0.122 32.416 32.500 0.063 0.000 0.714 38 K HN 0.092 nan 8.250 nan 0.000 0.438 39 L N 0.982 122.271 121.223 0.109 0.000 2.131 39 L HA -0.144 4.197 4.340 0.002 0.000 0.210 39 L C 2.309 179.273 176.870 0.156 0.000 1.092 39 L CA 0.812 55.722 54.840 0.116 0.000 0.759 39 L CB -0.599 41.521 42.059 0.102 0.000 0.903 39 L HN 0.125 nan 8.230 nan 0.000 0.435 40 V N -3.609 116.426 119.914 0.202 0.000 2.871 40 V HA 0.018 4.139 4.120 0.002 0.000 0.256 40 V C 1.355 177.566 176.094 0.195 0.000 1.082 40 V CA -0.145 62.317 62.300 0.270 0.000 1.105 40 V CB -0.669 31.398 31.823 0.406 0.000 0.713 40 V HN 0.039 nan 8.190 nan 0.000 0.473 41 V N 3.010 123.010 119.914 0.144 0.000 2.539 41 V HA 0.387 4.509 4.120 0.002 0.000 0.300 41 V C 1.727 177.869 176.094 0.080 0.000 1.019 41 V CA 1.589 63.947 62.300 0.097 0.000 1.160 41 V CB -0.546 31.322 31.823 0.076 0.000 0.901 41 V HN 0.999 nan 8.190 nan 0.000 0.481 42 G N 3.603 112.439 108.800 0.061 0.000 2.179 42 G HA2 -0.247 3.715 3.960 0.002 0.000 0.260 42 G HA3 -0.247 3.715 3.960 0.002 0.000 0.260 42 G C 0.341 175.258 174.900 0.030 0.000 0.977 42 G CA 0.523 45.647 45.100 0.040 0.000 0.641 42 G HN 1.199 nan 8.290 nan 0.000 0.533 43 T N -2.254 112.328 114.554 0.046 0.000 2.910 43 T HA 0.614 4.966 4.350 0.002 0.000 0.279 43 T C 1.398 176.048 174.700 -0.084 0.000 0.989 43 T CA 0.483 62.580 62.100 -0.005 0.000 0.968 43 T CB 1.539 70.447 68.868 0.066 0.000 1.135 43 T HN 0.585 nan 8.240 nan 0.000 0.562 44 E N -0.231 119.804 120.200 -0.274 0.000 2.401 44 E HA -0.094 4.258 4.350 0.002 0.000 0.199 44 E C 0.494 176.906 176.600 -0.314 0.000 1.023 44 E CA 0.988 57.174 56.400 -0.356 0.000 0.859 44 E CB -0.538 28.853 29.700 -0.514 0.000 0.780 44 E HN 0.641 nan 8.360 nan 0.000 0.523 45 F N 1.396 121.401 119.950 0.092 0.000 2.749 45 F HA 0.248 4.776 4.527 0.002 0.000 0.300 45 F C 0.903 176.784 175.800 0.135 0.000 1.103 45 F CA -0.579 57.503 58.000 0.136 0.000 1.342 45 F CB -0.052 39.060 39.000 0.186 0.000 1.098 45 F HN -0.023 nan 8.300 nan 0.000 0.586 46 E N 0.361 120.690 120.200 0.214 0.000 2.452 46 E HA 0.297 4.648 4.350 0.002 0.000 0.261 46 E C 1.373 178.013 176.600 0.066 0.000 0.987 46 E CA 1.025 57.505 56.400 0.133 0.000 0.926 46 E CB 0.210 29.959 29.700 0.082 0.000 0.934 46 E HN 0.455 nan 8.360 nan 0.000 0.452 47 G N 3.407 112.205 108.800 -0.003 0.000 2.176 47 G HA2 -0.267 3.694 3.960 0.002 0.000 0.253 47 G HA3 -0.267 3.694 3.960 0.002 0.000 0.253 47 G C 0.129 174.970 174.900 -0.097 0.000 0.979 47 G CA 0.283 45.353 45.100 -0.051 0.000 0.641 47 G HN 0.436 nan 8.290 nan 0.000 0.530 48 L N 0.219 121.370 121.223 -0.120 0.000 2.439 48 L HA 0.726 5.068 4.340 0.002 0.000 0.259 48 L C 1.267 177.839 176.870 -0.497 0.000 1.129 48 L CA -0.201 54.558 54.840 -0.135 0.000 0.803 48 L CB 1.161 43.283 42.059 0.105 0.000 1.161 48 L HN 0.237 nan 8.230 nan 0.000 0.462 49 G N -0.580 108.063 108.800 -0.262 0.000 3.108 49 G HA2 0.196 4.157 3.960 0.002 0.000 0.268 49 G HA3 0.196 4.157 3.960 0.002 0.000 0.268 49 G C 0.117 175.096 174.900 0.131 0.000 1.361 49 G CA -0.486 44.462 45.100 -0.254 0.000 1.047 49 G HN 0.560 nan 8.290 nan 0.000 0.540 50 N N -0.163 118.675 118.700 0.230 0.000 2.272 50 N HA -0.080 4.661 4.740 0.002 0.000 0.185 50 N C 1.861 177.530 175.510 0.263 0.000 1.014 50 N CA 1.281 54.531 53.050 0.333 0.000 0.870 50 N CB 0.011 38.646 38.487 0.247 0.000 0.975 50 N HN 0.565 nan 8.380 nan 0.000 0.433 51 E N -0.516 119.798 120.200 0.191 0.000 2.204 51 E HA -0.001 4.350 4.350 0.002 0.000 0.195 51 E C 1.228 177.941 176.600 0.188 0.000 0.990 51 E CA 0.811 57.313 56.400 0.170 0.000 0.821 51 E CB -0.152 29.621 29.700 0.121 0.000 0.750 51 E HN 0.155 nan 8.360 nan 0.000 0.477 52 S N -0.033 115.795 115.700 0.213 0.000 2.556 52 S HA 0.191 4.663 4.470 0.002 0.000 0.216 52 S C 1.524 176.239 174.600 0.191 0.000 0.970 52 S CA -0.213 58.108 58.200 0.201 0.000 0.912 52 S CB 0.026 63.352 63.200 0.211 0.000 0.790 52 S HN 0.135 nan 8.310 nan 0.000 0.504 53 L N 1.334 122.696 121.223 0.232 0.000 2.013 53 L HA -0.143 4.198 4.340 0.002 0.000 0.212 53 L C 2.767 179.645 176.870 0.013 0.000 1.073 53 L CA 1.532 56.457 54.840 0.142 0.000 0.753 53 L CB -1.098 41.111 42.059 0.249 0.000 0.890 53 L HN 0.443 nan 8.230 nan 0.000 0.432 54 G N -0.522 108.295 108.800 0.027 0.000 2.440 54 G HA2 -0.279 3.682 3.960 0.002 0.000 0.218 54 G HA3 -0.279 3.682 3.960 0.002 0.000 0.218 54 G C 1.175 175.992 174.900 -0.138 0.000 1.154 54 G CA 1.079 46.059 45.100 -0.200 0.000 0.767 54 G HN 0.321 nan 8.290 nan 0.000 0.552 55 D N 0.540 120.923 120.400 -0.028 0.000 2.117 55 D HA -0.048 4.594 4.640 0.002 0.000 0.198 55 D C 2.586 178.882 176.300 -0.006 0.000 0.982 55 D CA 0.404 54.407 54.000 0.005 0.000 0.828 55 D CB -0.195 40.645 40.800 0.068 0.000 0.967 55 D HN 0.371 nan 8.370 nan 0.000 0.464 56 I N 0.619 121.152 120.570 -0.061 0.000 2.163 56 I HA -0.255 3.917 4.170 0.002 0.000 0.243 56 I C 2.459 178.452 176.117 -0.207 0.000 1.085 56 I CA 0.650 61.786 61.300 -0.274 0.000 1.347 56 I CB -0.230 37.512 38.000 -0.430 0.000 1.044 56 I HN -0.113 nan 8.210 nan 0.000 0.408 57 V N 0.469 120.296 119.914 -0.145 0.000 2.252 57 V HA -0.286 3.835 4.120 0.002 0.000 0.249 57 V C 2.436 178.570 176.094 0.067 0.000 1.056 57 V CA 1.906 64.183 62.300 -0.037 0.000 1.022 57 V CB -0.535 31.177 31.823 -0.185 0.000 0.641 57 V HN 0.243 nan 8.190 nan 0.000 0.445 58 V N -0.223 119.672 119.914 -0.032 0.000 2.261 58 V HA -0.319 3.802 4.120 0.002 0.000 0.246 58 V C 2.408 178.532 176.094 0.050 0.000 1.047 58 V CA 2.550 64.843 62.300 -0.012 0.000 1.015 58 V CB -0.685 31.107 31.823 -0.052 0.000 0.642 58 V HN 0.562 nan 8.190 nan 0.000 0.446 59 K N 0.324 120.769 120.400 0.075 0.000 2.032 59 K HA -0.182 4.139 4.320 0.002 0.000 0.209 59 K C 2.160 178.860 176.600 0.167 0.000 1.048 59 K CA 1.745 58.120 56.287 0.148 0.000 0.927 59 K CB -0.491 32.178 32.500 0.280 0.000 0.712 59 K HN 0.405 nan 8.250 nan 0.000 0.441 60 A N 0.559 123.471 122.820 0.153 0.000 1.902 60 A HA -0.233 4.088 4.320 0.002 0.000 0.217 60 A C 2.193 179.824 177.584 0.078 0.000 1.181 60 A CA 1.762 53.895 52.037 0.159 0.000 0.623 60 A CB -1.035 18.036 19.000 0.119 0.000 0.818 60 A HN 0.580 nan 8.150 nan 0.000 0.443 61 H N 0.089 119.105 119.070 -0.090 0.000 2.387 61 H HA -0.102 4.455 4.556 0.001 0.000 0.299 61 H C 1.032 176.221 175.328 -0.232 0.000 1.099 61 H CA 1.627 57.436 56.048 -0.399 0.000 1.315 61 H CB 0.033 29.452 29.762 -0.572 0.000 1.380 61 H HN 0.383 nan 8.280 nan 0.000 0.513 62 N N 0.232 118.877 118.700 -0.091 0.000 2.521 62 N HA -0.050 4.692 4.740 0.002 0.000 0.188 62 N C 0.926 176.384 175.510 -0.087 0.000 1.146 62 N CA 0.377 53.369 53.050 -0.096 0.000 0.893 62 N CB 0.129 38.606 38.487 -0.017 0.000 0.975 62 N HN 0.164 nan 8.380 nan 0.000 0.451 63 S N -0.497 115.161 115.700 -0.071 0.000 2.577 63 S HA 0.319 4.790 4.470 0.002 0.000 0.219 63 S C 1.258 175.823 174.600 -0.059 0.000 0.962 63 S CA 0.099 58.282 58.200 -0.028 0.000 0.921 63 S CB 0.350 63.580 63.200 0.049 0.000 0.789 63 S HN 0.564 nan 8.310 nan 0.000 0.497 64 G N 2.100 110.816 108.800 -0.140 0.000 2.564 64 G HA2 -0.372 3.590 3.960 0.002 0.000 0.273 64 G HA3 -0.372 3.590 3.960 0.002 0.000 0.273 64 G C 0.977 175.831 174.900 -0.075 0.000 1.242 64 G CA 0.289 45.307 45.100 -0.136 0.000 0.951 64 G HN 0.370 nan 8.290 nan 0.000 0.564 65 S N -0.022 115.653 115.700 -0.041 0.000 2.400 65 S HA -0.006 4.465 4.470 0.002 0.000 0.232 65 S C 2.807 177.422 174.600 0.024 0.000 1.025 65 S CA 2.293 60.492 58.200 -0.002 0.000 0.993 65 S CB -0.723 62.478 63.200 0.002 0.000 0.808 65 S HN 1.894 nan 8.310 nan 0.000 0.478 66 A N 0.317 123.149 122.820 0.021 0.000 1.933 66 A HA 0.124 4.445 4.320 0.002 0.000 0.218 66 A C 2.121 179.751 177.584 0.077 0.000 1.175 66 A CA 1.641 53.704 52.037 0.043 0.000 0.628 66 A CB -1.103 17.917 19.000 0.034 0.000 0.814 66 A HN 0.625 nan 8.150 nan 0.000 0.444 67 G N -1.669 107.177 108.800 0.076 0.000 3.088 67 G HA2 0.138 4.099 3.960 0.002 0.000 0.217 67 G HA3 0.138 4.099 3.960 0.002 0.000 0.217 67 G C 1.310 176.301 174.900 0.151 0.000 1.159 67 G CA 0.512 45.688 45.100 0.128 0.000 0.760 67 G HN 0.513 nan 8.290 nan 0.000 0.550 68 R N 0.563 121.137 120.500 0.124 0.000 2.073 68 R HA 0.000 4.342 4.340 0.002 0.000 0.234 68 R C 2.699 179.141 176.300 0.237 0.000 1.134 68 R CA 1.784 57.998 56.100 0.190 0.000 0.952 68 R CB -0.216 30.163 30.300 0.132 0.000 0.850 68 R HN 0.217 nan 8.270 nan 0.000 0.433 69 A N 0.627 123.544 122.820 0.162 0.000 1.898 69 A HA -0.101 4.220 4.320 0.002 0.000 0.216 69 A C 2.177 179.826 177.584 0.107 0.000 1.181 69 A CA 1.350 53.468 52.037 0.135 0.000 0.620 69 A CB -0.473 18.593 19.000 0.109 0.000 0.819 69 A HN 0.373 nan 8.150 nan 0.000 0.442 70 I N -1.572 119.063 120.570 0.108 0.000 2.226 70 I HA -0.223 3.948 4.170 0.002 0.000 0.245 70 I C 2.354 178.469 176.117 -0.003 0.000 1.100 70 I CA 1.556 62.880 61.300 0.040 0.000 1.374 70 I CB -0.307 37.734 38.000 0.067 0.000 1.057 70 I HN 0.500 nan 8.210 nan 0.000 0.413 71 F N 2.316 122.246 119.950 -0.033 0.000 2.102 71 F HA -0.249 4.278 4.527 0.000 0.000 0.298 71 F C 2.276 178.062 175.800 -0.023 0.000 1.105 71 F CA 1.746 59.726 58.000 -0.034 0.000 1.239 71 F CB -0.546 38.482 39.000 0.046 0.000 0.991 71 F HN 0.053 nan 8.300 nan 0.000 0.474 72 N N 1.139 119.712 118.700 -0.211 0.000 2.043 72 N HA -0.217 4.524 4.740 0.002 0.000 0.193 72 N C 1.622 176.938 175.510 -0.324 0.000 1.037 72 N CA 1.705 54.579 53.050 -0.293 0.000 0.851 72 N CB -0.866 37.662 38.487 0.068 0.000 1.027 72 N HN 0.455 nan 8.380 nan 0.000 0.422 73 N N 0.864 119.470 118.700 -0.157 0.000 2.106 73 N HA -0.046 4.695 4.740 0.002 0.000 0.188 73 N C 1.711 177.067 175.510 -0.256 0.000 1.029 73 N CA 1.158 54.138 53.050 -0.117 0.000 0.848 73 N CB -0.209 38.297 38.487 0.032 0.000 1.007 73 N HN 0.205 nan 8.380 nan 0.000 0.423 74 A N 1.536 124.177 122.820 -0.299 0.000 1.883 74 A HA -0.043 4.278 4.320 0.002 0.000 0.217 74 A C 2.438 179.851 177.584 -0.284 0.000 1.186 74 A CA 2.025 53.866 52.037 -0.328 0.000 0.624 74 A CB -0.883 17.907 19.000 -0.351 0.000 0.822 74 A HN 0.338 nan 8.150 nan 0.000 0.444 75 A N -1.257 121.304 122.820 -0.431 0.000 1.908 75 A HA -0.215 4.106 4.320 0.002 0.000 0.218 75 A C 2.120 179.513 177.584 -0.318 0.000 1.181 75 A CA 1.758 53.533 52.037 -0.436 0.000 0.627 75 A CB -0.507 18.008 19.000 -0.809 0.000 0.818 75 A HN 0.518 nan 8.150 nan 0.000 0.445 76 Q N -0.461 119.065 119.800 -0.456 0.000 2.167 76 Q HA -0.065 4.277 4.340 0.002 0.000 0.202 76 Q C 2.112 177.963 176.000 -0.247 0.000 0.970 76 Q CA 1.147 56.642 55.803 -0.513 0.000 0.855 76 Q CB -0.374 27.533 28.738 -1.384 0.000 0.911 76 Q HN 0.806 nan 8.270 nan 0.000 0.438 77 I N -0.997 119.465 120.570 -0.180 0.000 2.142 77 I HA -0.263 3.908 4.170 0.002 0.000 0.240 77 I C 2.214 178.388 176.117 0.095 0.000 1.078 77 I CA 1.246 62.579 61.300 0.054 0.000 1.343 77 I CB -0.422 37.646 38.000 0.114 0.000 1.046 77 I HN 0.238 nan 8.210 nan 0.000 0.405 78 W N 2.455 123.692 121.300 -0.105 0.000 2.335 78 W HA -0.249 4.411 4.660 0.001 0.000 0.311 78 W C 2.494 178.952 176.519 -0.101 0.000 1.213 78 W CA 1.831 59.135 57.345 -0.067 0.000 1.274 78 W CB -0.247 29.134 29.460 -0.131 0.000 1.148 78 W HN 0.088 nan 8.180 nan 0.000 0.498 79 N N -0.702 118.039 118.700 0.069 0.000 2.104 79 N HA -0.217 4.524 4.740 0.002 0.000 0.190 79 N C 1.295 176.495 175.510 -0.516 0.000 1.024 79 N CA 2.164 54.985 53.050 -0.381 0.000 0.853 79 N CB -1.081 36.723 38.487 -1.138 0.000 1.008 79 N HN 0.357 nan 8.380 nan 0.000 0.424 80 H N 0.492 119.336 119.070 -0.377 0.000 2.357 80 H HA 0.004 4.561 4.556 0.001 0.000 0.301 80 H C 1.362 176.488 175.328 -0.338 0.000 1.082 80 H CA 1.254 57.027 56.048 -0.457 0.000 1.342 80 H CB -0.092 29.186 29.762 -0.807 0.000 1.389 80 H HN 0.169 nan 8.280 nan 0.000 0.511 81 D N -0.008 120.412 120.400 0.033 0.000 2.133 81 D HA -0.184 4.457 4.640 0.002 0.000 0.195 81 D C 1.878 178.164 176.300 -0.023 0.000 0.997 81 D CA 0.983 55.085 54.000 0.170 0.000 0.840 81 D CB -0.439 40.402 40.800 0.067 0.000 0.947 81 D HN 0.261 nan 8.370 nan 0.000 0.452 82 F N 0.078 119.824 119.950 -0.339 0.000 2.206 82 F HA -0.173 4.355 4.527 0.001 0.000 0.298 82 F C 2.209 177.917 175.800 -0.153 0.000 1.090 82 F CA 0.702 58.520 58.000 -0.303 0.000 1.323 82 F CB -0.384 38.395 39.000 -0.369 0.000 1.028 82 F HN -0.089 nan 8.300 nan 0.000 0.492 83 Y N -0.462 119.713 120.300 -0.208 0.000 2.097 83 Y HA -0.287 4.265 4.550 0.004 0.000 0.282 83 Y C 1.996 177.782 175.900 -0.191 0.000 1.152 83 Y CA 1.848 59.804 58.100 -0.240 0.000 1.136 83 Y CB -1.206 37.010 38.460 -0.407 0.000 0.975 83 Y HN 0.157 nan 8.280 nan 0.000 0.498 84 W N 0.556 121.811 121.300 -0.074 0.000 2.338 84 W HA -0.232 4.429 4.660 0.002 0.000 0.304 84 W C 2.386 178.748 176.519 -0.263 0.000 1.212 84 W CA 0.930 58.173 57.345 -0.170 0.000 1.264 84 W CB -0.470 28.910 29.460 -0.134 0.000 1.142 84 W HN 0.072 nan 8.180 nan 0.000 0.512 85 Q N 0.005 119.625 119.800 -0.300 0.000 2.224 85 Q HA -0.109 4.232 4.340 0.002 0.000 0.203 85 Q C 1.850 177.322 176.000 -0.880 0.000 0.970 85 Q CA 1.327 56.657 55.803 -0.789 0.000 0.865 85 Q CB -0.547 27.267 28.738 -1.541 0.000 0.922 85 Q HN 0.239 nan 8.270 nan 0.000 0.445 86 S N 0.082 115.428 115.700 -0.591 0.000 2.607 86 S HA 0.121 4.592 4.470 0.002 0.000 0.224 86 S C 0.795 175.257 174.600 -0.229 0.000 0.969 86 S CA 0.386 58.416 58.200 -0.284 0.000 0.927 86 S CB 0.084 63.271 63.200 -0.023 0.000 0.772 86 S HN 0.247 nan 8.310 nan 0.000 0.533 87 M N 1.133 120.598 119.600 -0.224 0.000 2.658 87 M HA 0.505 4.986 4.480 0.002 0.000 0.295 87 M C -0.906 175.269 176.300 -0.209 0.000 1.248 87 M CA -0.759 54.371 55.300 -0.284 0.000 0.843 87 M CB 2.600 35.035 32.600 -0.274 0.000 1.749 87 M HN -0.031 nan 8.290 nan 0.000 0.464 88 K N -0.464 119.743 120.400 -0.322 0.000 2.575 88 K HA 0.689 5.010 4.320 0.002 0.000 0.279 88 K C -3.282 173.125 176.600 -0.320 0.000 0.969 88 K CA -1.747 54.358 56.287 -0.303 0.000 0.868 88 K CB 1.309 33.743 32.500 -0.109 0.000 1.457 88 K HN 0.141 nan 8.250 nan 0.000 0.426 89 P HA 0.045 nan 4.420 nan 0.000 0.266 89 P C -0.581 176.679 177.300 -0.067 0.000 1.195 89 P CA 0.284 63.304 63.100 -0.134 0.000 0.768 89 P CB 0.255 31.905 31.700 -0.082 0.000 0.838 90 N N 0.495 119.187 118.700 -0.014 0.000 2.721 90 N HA -0.154 4.587 4.740 0.002 0.000 0.249 90 N C 0.338 175.816 175.510 -0.055 0.000 1.072 90 N CA 1.196 54.245 53.050 -0.003 0.000 0.710 90 N CB -1.223 37.274 38.487 0.017 0.000 0.993 90 N HN 0.600 nan 8.380 nan 0.000 0.547 91 G N -1.629 107.092 108.800 -0.132 0.000 2.531 91 G HA2 0.720 4.681 3.960 0.002 0.000 0.281 91 G HA3 0.720 4.681 3.960 0.002 0.000 0.281 91 G C 0.688 175.457 174.900 -0.219 0.000 1.382 91 G CA 0.450 45.443 45.100 -0.179 0.000 1.045 91 G HN 1.115 nan 8.290 nan 0.000 0.533 92 G N -2.375 106.251 108.800 -0.290 0.000 2.725 92 G HA2 0.474 4.436 3.960 0.002 0.000 0.220 92 G HA3 0.474 4.436 3.960 0.002 0.000 0.220 92 G C 0.934 175.799 174.900 -0.058 0.000 1.357 92 G CA 0.517 45.440 45.100 -0.294 0.000 0.866 92 G HN 2.804 nan 8.290 nan 0.000 0.548 93 G N -0.571 108.205 108.800 -0.041 0.000 2.525 93 G HA2 -0.012 3.949 3.960 0.002 0.000 0.248 93 G HA3 -0.012 3.949 3.960 0.002 0.000 0.248 93 G C 0.071 175.106 174.900 0.224 0.000 1.238 93 G CA 0.584 45.709 45.100 0.042 0.000 0.926 93 G HN 1.867 nan 8.290 nan 0.000 0.574 94 N N 2.805 121.547 118.700 0.071 0.000 2.525 94 N HA 0.481 5.222 4.740 0.002 0.000 0.271 94 N C -1.967 173.324 175.510 -0.365 0.000 1.194 94 N CA -0.569 52.441 53.050 -0.066 0.000 0.964 94 N CB 0.952 39.383 38.487 -0.093 0.000 1.126 94 N HN 0.509 nan 8.380 nan 0.000 0.452 95 P HA 0.242 nan 4.420 nan 0.000 0.274 95 P C -2.472 174.426 177.300 -0.670 0.000 1.237 95 P CA -0.933 61.263 63.100 -1.507 0.000 0.793 95 P CB -0.190 30.475 31.700 -1.724 0.000 0.977 96 P HA 0.085 nan 4.420 nan 0.000 0.272 96 P C 1.151 178.316 177.300 -0.225 0.000 1.230 96 P CA 0.111 63.061 63.100 -0.250 0.000 0.788 96 P CB 0.166 31.779 31.700 -0.145 0.000 0.949 97 E N 1.749 121.860 120.200 -0.148 0.000 2.114 97 E HA -0.282 4.070 4.350 0.002 0.000 0.199 97 E C 2.168 178.703 176.600 -0.108 0.000 1.008 97 E CA 2.952 59.282 56.400 -0.117 0.000 0.810 97 E CB -1.740 27.912 29.700 -0.080 0.000 0.739 97 E HN 0.623 nan 8.360 nan 0.000 0.456 98 K N 0.058 120.399 120.400 -0.098 0.000 2.280 98 K HA 0.251 4.573 4.320 0.002 0.000 0.202 98 K C 2.163 178.707 176.600 -0.093 0.000 1.047 98 K CA 1.354 57.593 56.287 -0.080 0.000 0.942 98 K CB -0.502 31.961 32.500 -0.062 0.000 0.739 98 K HN 0.500 nan 8.250 nan 0.000 0.457 99 L N -0.971 120.168 121.223 -0.141 0.000 2.554 99 L HA 0.067 4.409 4.340 0.002 0.000 0.225 99 L C 3.244 180.019 176.870 -0.157 0.000 1.104 99 L CA 0.577 55.322 54.840 -0.159 0.000 0.866 99 L CB 0.008 41.913 42.059 -0.257 0.000 1.047 99 L HN 0.462 nan 8.230 nan 0.000 0.468 100 R N 0.536 120.944 120.500 -0.154 0.000 2.091 100 R HA -0.201 4.140 4.340 0.002 0.000 0.238 100 R C 1.810 178.081 176.300 -0.048 0.000 1.136 100 R CA 1.972 57.999 56.100 -0.121 0.000 0.959 100 R CB -1.161 29.076 30.300 -0.106 0.000 0.856 100 R HN 0.447 nan 8.270 nan 0.000 0.437 101 E N -0.458 119.722 120.200 -0.034 0.000 2.077 101 E HA -0.102 4.250 4.350 0.002 0.000 0.193 101 E C 2.265 178.889 176.600 0.039 0.000 0.989 101 E CA 1.456 57.856 56.400 0.001 0.000 0.800 101 E CB -0.115 29.575 29.700 -0.016 0.000 0.746 101 E HN 0.554 nan 8.360 nan 0.000 0.452 102 M N 0.217 119.832 119.600 0.027 0.000 2.175 102 M HA -0.136 4.345 4.480 0.002 0.000 0.264 102 M C 2.109 178.481 176.300 0.120 0.000 1.063 102 M CA 1.145 56.489 55.300 0.074 0.000 1.119 102 M CB 0.045 32.681 32.600 0.061 0.000 1.377 102 M HN 0.092 nan 8.290 nan 0.000 0.415 103 I N -0.067 120.563 120.570 0.100 0.000 2.252 103 I HA -0.281 3.890 4.170 0.002 0.000 0.245 103 I C 2.045 178.298 176.117 0.227 0.000 1.102 103 I CA 1.407 62.832 61.300 0.208 0.000 1.385 103 I CB -0.214 37.821 38.000 0.058 0.000 1.064 103 I HN 0.292 nan 8.210 nan 0.000 0.414 104 E N -0.539 119.740 120.200 0.131 0.000 2.072 104 E HA -0.291 4.060 4.350 0.002 0.000 0.191 104 E C 2.028 178.692 176.600 0.108 0.000 0.985 104 E CA 1.342 57.812 56.400 0.118 0.000 0.801 104 E CB -0.196 29.549 29.700 0.074 0.000 0.750 104 E HN 0.523 nan 8.360 nan 0.000 0.452 105 H N 0.502 119.580 119.070 0.014 0.000 2.319 105 H HA -0.087 4.471 4.556 0.002 0.000 0.299 105 H C 1.965 177.252 175.328 -0.069 0.000 1.092 105 H CA 2.292 58.330 56.048 -0.017 0.000 1.302 105 H CB 0.084 29.836 29.762 -0.016 0.000 1.373 105 H HN 0.082 nan 8.280 nan 0.000 0.497 106 S N -1.323 114.288 115.700 -0.148 0.000 2.478 106 S HA 0.030 4.501 4.470 0.002 0.000 0.222 106 S C 1.070 175.319 174.600 -0.585 0.000 1.008 106 S CA 0.456 58.379 58.200 -0.461 0.000 0.928 106 S CB 0.132 62.966 63.200 -0.610 0.000 0.781 106 S HN 0.353 nan 8.310 nan 0.000 0.518 107 F N 0.988 120.992 119.950 0.090 0.000 2.746 107 F HA 0.509 5.037 4.527 0.002 0.000 0.320 107 F C 1.930 177.777 175.800 0.079 0.000 1.097 107 F CA -0.138 57.932 58.000 0.117 0.000 1.195 107 F CB 0.347 39.483 39.000 0.226 0.000 1.056 107 F HN 0.326 nan 8.300 nan 0.000 0.562 108 G N 0.615 109.515 108.800 0.167 0.000 2.579 108 G HA2 -0.249 3.712 3.960 0.002 0.000 0.222 108 G HA3 -0.249 3.712 3.960 0.002 0.000 0.222 108 G C 0.378 175.350 174.900 0.120 0.000 1.201 108 G CA 0.311 45.477 45.100 0.110 0.000 0.710 108 G HN 0.824 nan 8.290 nan 0.000 0.516 109 S N -2.154 113.649 115.700 0.171 0.000 2.636 109 S HA 0.625 5.096 4.470 0.002 0.000 0.268 109 S C 0.705 175.411 174.600 0.176 0.000 1.159 109 S CA 0.359 58.639 58.200 0.133 0.000 0.815 109 S CB 1.374 64.628 63.200 0.091 0.000 1.130 109 S HN 1.058 nan 8.310 nan 0.000 0.471 110 V N 1.432 121.418 119.914 0.121 0.000 2.332 110 V HA -0.148 3.973 4.120 0.002 0.000 0.248 110 V C 2.747 178.945 176.094 0.173 0.000 1.055 110 V CA 2.517 64.903 62.300 0.143 0.000 1.038 110 V CB -1.074 30.787 31.823 0.062 0.000 0.651 110 V HN 1.009 nan 8.190 nan 0.000 0.450 111 E N 0.288 120.552 120.200 0.107 0.000 2.118 111 E HA -0.199 4.152 4.350 0.002 0.000 0.195 111 E C 2.265 178.908 176.600 0.072 0.000 0.992 111 E CA 1.379 57.823 56.400 0.073 0.000 0.804 111 E CB -0.411 29.318 29.700 0.048 0.000 0.741 111 E HN 0.602 nan 8.360 nan 0.000 0.458 112 G N 0.473 109.346 108.800 0.120 0.000 2.418 112 G HA2 -0.291 3.671 3.960 0.002 0.000 0.217 112 G HA3 -0.291 3.671 3.960 0.002 0.000 0.217 112 G C 1.323 176.281 174.900 0.097 0.000 1.158 112 G CA 0.690 45.877 45.100 0.145 0.000 0.771 112 G HN 0.405 nan 8.290 nan 0.000 0.545 113 F N 2.116 122.013 119.950 -0.089 0.000 2.113 113 F HA -0.087 4.441 4.527 0.003 0.000 0.297 113 F C 2.315 177.988 175.800 -0.212 0.000 1.103 113 F CA 1.712 59.427 58.000 -0.476 0.000 1.248 113 F CB -0.415 38.334 39.000 -0.419 0.000 0.999 113 F HN 0.168 nan 8.300 nan 0.000 0.475 114 N N 1.143 119.659 118.700 -0.306 0.000 2.061 114 N HA -0.253 4.489 4.740 0.002 0.000 0.193 114 N C 1.462 176.825 175.510 -0.244 0.000 1.030 114 N CA 1.916 54.773 53.050 -0.322 0.000 0.856 114 N CB -0.613 37.829 38.487 -0.075 0.000 1.023 114 N HN 0.376 nan 8.380 nan 0.000 0.424 115 N N 0.972 119.589 118.700 -0.138 0.000 2.120 115 N HA -0.103 4.638 4.740 0.002 0.000 0.188 115 N C 1.715 177.164 175.510 -0.102 0.000 1.024 115 N CA 1.398 54.397 53.050 -0.086 0.000 0.852 115 N CB -0.698 37.773 38.487 -0.027 0.000 1.003 115 N HN 0.368 nan 8.380 nan 0.000 0.424 116 A N 0.455 123.198 122.820 -0.128 0.000 1.902 116 A HA -0.087 4.234 4.320 0.002 0.000 0.217 116 A C 2.165 179.670 177.584 -0.131 0.000 1.181 116 A CA 0.871 52.861 52.037 -0.079 0.000 0.623 116 A CB -0.977 18.020 19.000 -0.004 0.000 0.818 116 A HN 0.251 nan 8.150 nan 0.000 0.443 117 F N 1.061 120.733 119.950 -0.463 0.000 2.134 117 F HA -0.164 4.365 4.527 0.004 0.000 0.299 117 F C 2.661 178.292 175.800 -0.282 0.000 1.097 117 F CA 2.230 59.976 58.000 -0.423 0.000 1.264 117 F CB -0.256 38.312 39.000 -0.720 0.000 1.001 117 F HN 0.216 nan 8.300 nan 0.000 0.479 118 T N -1.060 113.434 114.554 -0.099 0.000 2.708 118 T HA -0.177 4.175 4.350 0.002 0.000 0.266 118 T C 1.875 176.498 174.700 -0.129 0.000 1.037 118 T CA 1.953 63.984 62.100 -0.114 0.000 1.146 118 T CB -0.634 68.179 68.868 -0.091 0.000 0.865 118 T HN 0.255 nan 8.240 nan 0.000 0.435 119 T N 1.537 116.028 114.554 -0.106 0.000 2.720 119 T HA -0.130 4.222 4.350 0.002 0.000 0.268 119 T C 2.320 176.961 174.700 -0.098 0.000 1.037 119 T CA 1.539 63.590 62.100 -0.081 0.000 1.144 119 T CB -0.503 68.337 68.868 -0.048 0.000 0.864 119 T HN 0.382 nan 8.240 nan 0.000 0.444 120 S N 0.496 116.114 115.700 -0.137 0.000 2.356 120 S HA -0.061 4.410 4.470 0.002 0.000 0.223 120 S C 2.392 176.878 174.600 -0.190 0.000 1.032 120 S CA 1.746 59.855 58.200 -0.153 0.000 1.005 120 S CB -0.909 62.172 63.200 -0.199 0.000 0.867 120 S HN 0.588 nan 8.310 nan 0.000 0.449 121 G N 1.462 110.097 108.800 -0.276 0.000 2.446 121 G HA2 -0.118 3.843 3.960 0.002 0.000 0.217 121 G HA3 -0.118 3.843 3.960 0.002 0.000 0.217 121 G C 1.421 176.226 174.900 -0.159 0.000 1.168 121 G CA 0.938 45.882 45.100 -0.260 0.000 0.771 121 G HN 0.528 nan 8.290 nan 0.000 0.551 122 L N 0.656 121.803 121.223 -0.127 0.000 2.217 122 L HA 0.090 4.431 4.340 0.002 0.000 0.211 122 L C 2.920 179.767 176.870 -0.039 0.000 1.107 122 L CA 0.744 55.536 54.840 -0.080 0.000 0.783 122 L CB -0.232 41.784 42.059 -0.071 0.000 0.919 122 L HN 0.340 nan 8.230 nan 0.000 0.442 123 G N -1.391 107.383 108.800 -0.043 0.000 2.777 123 G HA2 -0.124 3.837 3.960 0.002 0.000 0.211 123 G HA3 -0.124 3.837 3.960 0.002 0.000 0.211 123 G C 0.715 175.628 174.900 0.021 0.000 1.149 123 G CA -0.219 44.875 45.100 -0.011 0.000 0.785 123 G HN 0.169 nan 8.290 nan 0.000 0.536 124 Q N 0.753 120.552 119.800 -0.002 0.000 2.369 124 Q HA 0.330 4.672 4.340 0.002 0.000 0.247 124 Q C -1.002 175.029 176.000 0.051 0.000 1.083 124 Q CA -0.940 54.870 55.803 0.012 0.000 0.905 124 Q CB -0.174 28.536 28.738 -0.046 0.000 1.305 124 Q HN 0.120 nan 8.270 nan 0.000 0.465 125 F N 4.587 124.492 119.950 -0.075 0.000 2.467 125 F HA 0.515 5.037 4.527 -0.008 0.000 0.362 125 F C 1.085 176.817 175.800 -0.114 0.000 1.090 125 F CA 1.322 59.275 58.000 -0.079 0.000 1.202 125 F CB 0.101 39.066 39.000 -0.058 0.000 1.113 125 F HN 0.765 nan 8.300 nan 0.000 0.541 126 G N 3.577 111.965 108.800 -0.686 0.000 2.527 126 G HA2 -0.161 3.800 3.960 0.002 0.000 0.227 126 G HA3 -0.161 3.800 3.960 0.002 0.000 0.227 126 G C -0.769 173.818 174.900 -0.522 0.000 1.291 126 G CA -0.440 44.263 45.100 -0.663 0.000 0.904 126 G HN 0.869 nan 8.290 nan 0.000 0.577 127 S N 0.490 115.787 115.700 -0.672 0.000 2.586 127 S HA 0.786 5.257 4.470 0.002 0.000 0.274 127 S C 0.774 174.904 174.600 -0.784 0.000 1.281 127 S CA 0.896 58.463 58.200 -1.055 0.000 1.035 127 S CB 1.176 63.171 63.200 -2.009 0.000 0.962 127 S HN 2.244 nan 8.310 nan 0.000 0.512 128 G N 0.639 109.013 108.800 -0.710 0.000 2.356 128 G HA2 0.451 4.412 3.960 0.002 0.000 0.281 128 G HA3 0.451 4.412 3.960 0.002 0.000 0.281 128 G C -2.579 172.064 174.900 -0.428 0.000 1.246 128 G CA -0.888 44.065 45.100 -0.245 0.000 0.889 128 G HN 0.577 nan 8.290 nan 0.000 0.486 129 W N -0.831 120.454 121.300 -0.026 0.000 3.127 129 W HA 0.642 5.305 4.660 0.005 0.000 0.330 129 W C -0.499 175.800 176.519 -0.367 0.000 1.187 129 W CA -0.792 56.389 57.345 -0.273 0.000 1.198 129 W CB 2.322 31.572 29.460 -0.351 0.000 1.408 129 W HN 0.320 nan 8.180 nan 0.000 0.529 130 V N 1.707 121.397 119.914 -0.373 0.000 2.513 130 V HA 0.492 4.613 4.120 0.002 0.000 0.299 130 V C -1.188 174.619 176.094 -0.479 0.000 1.035 130 V CA -0.789 61.245 62.300 -0.443 0.000 0.889 130 V CB 0.821 32.163 31.823 -0.802 0.000 0.988 130 V HN 0.519 nan 8.190 nan 0.000 0.440 131 W N 4.207 125.548 121.300 0.068 0.000 2.702 131 W HA 0.690 5.350 4.660 0.001 0.000 0.331 131 W C -0.635 176.114 176.519 0.385 0.000 1.049 131 W CA -0.751 56.760 57.345 0.276 0.000 1.230 131 W CB 1.624 31.215 29.460 0.219 0.000 1.408 131 W HN 0.378 nan 8.180 nan 0.000 0.492 132 L N 5.523 127.211 121.223 0.774 0.000 2.276 132 L HA 0.746 5.087 4.340 0.002 0.000 0.286 132 L C -0.279 176.941 176.870 0.584 0.000 1.061 132 L CA -0.703 54.555 54.840 0.696 0.000 0.807 132 L CB 0.378 42.823 42.059 0.645 0.000 1.177 132 L HN 0.330 nan 8.230 nan 0.000 0.429 133 V N 2.791 122.994 119.914 0.483 0.000 3.040 133 V HA 0.546 4.668 4.120 0.002 0.000 0.312 133 V C -1.253 175.046 176.094 0.342 0.000 1.115 133 V CA -0.984 61.534 62.300 0.364 0.000 0.998 133 V CB 1.514 33.477 31.823 0.233 0.000 1.042 133 V HN 0.719 nan 8.190 nan 0.000 0.433 134 Y N 1.938 122.337 120.300 0.165 0.000 2.328 134 Y HA 0.558 5.109 4.550 0.002 0.000 0.337 134 Y C -0.086 175.860 175.900 0.077 0.000 1.008 134 Y CA -0.584 57.586 58.100 0.117 0.000 1.129 134 Y CB 1.280 39.795 38.460 0.092 0.000 1.185 134 Y HN 0.942 nan 8.280 nan 0.000 0.476 135 D N 5.551 125.655 120.400 -0.493 0.000 2.396 135 D HA 0.091 4.732 4.640 0.002 0.000 0.225 135 D C 0.358 176.285 176.300 -0.621 0.000 1.121 135 D CA 0.100 53.863 54.000 -0.396 0.000 0.853 135 D CB 1.015 41.682 40.800 -0.221 0.000 1.043 135 D HN 0.872 nan 8.370 nan 0.000 0.500 136 E N 2.110 122.102 120.200 -0.347 0.000 2.110 136 E HA -0.180 4.171 4.350 0.002 0.000 0.193 136 E C 1.620 178.144 176.600 -0.127 0.000 0.988 136 E CA 1.662 57.955 56.400 -0.179 0.000 0.804 136 E CB 0.230 29.936 29.700 0.009 0.000 0.745 136 E HN 0.728 nan 8.360 nan 0.000 0.458 137 D N 0.477 120.807 120.400 -0.116 0.000 2.123 137 D HA 0.056 4.697 4.640 0.002 0.000 0.200 137 D C 1.933 178.184 176.300 -0.083 0.000 0.976 137 D CA 1.261 55.215 54.000 -0.076 0.000 0.831 137 D CB -0.434 40.332 40.800 -0.058 0.000 0.974 137 D HN 0.249 nan 8.370 nan 0.000 0.469 138 A N -0.661 122.083 122.820 -0.125 0.000 2.123 138 A HA 0.240 4.561 4.320 0.002 0.000 0.214 138 A C 1.358 178.886 177.584 -0.094 0.000 1.152 138 A CA 1.199 53.177 52.037 -0.099 0.000 0.728 138 A CB -0.188 18.750 19.000 -0.103 0.000 0.814 138 A HN 0.380 nan 8.150 nan 0.000 0.464 139 K N -1.533 118.757 120.400 -0.184 0.000 3.148 139 K HA -0.171 4.150 4.320 0.002 0.000 0.267 139 K C -0.132 176.449 176.600 -0.033 0.000 0.996 139 K CA 0.471 56.690 56.287 -0.113 0.000 0.737 139 K CB -2.177 30.350 32.500 0.045 0.000 1.308 139 K HN 1.011 nan 8.250 nan 0.000 0.470 140 A N 0.241 122.934 122.820 -0.211 0.000 2.612 140 A HA 0.634 4.955 4.320 0.002 0.000 0.293 140 A C -0.499 177.054 177.584 -0.052 0.000 1.075 140 A CA -0.933 51.104 52.037 -0.000 0.000 0.680 140 A CB 1.031 20.044 19.000 0.021 0.000 1.279 140 A HN 0.158 nan 8.150 nan 0.000 0.411 141 L N 0.792 122.063 121.223 0.080 0.000 2.456 141 L HA 0.548 4.890 4.340 0.002 0.000 0.272 141 L C 0.747 177.631 176.870 0.023 0.000 1.189 141 L CA 0.177 55.111 54.840 0.156 0.000 0.846 141 L CB 0.432 42.666 42.059 0.292 0.000 1.111 141 L HN 0.987 nan 8.230 nan 0.000 0.475 142 K N 2.289 122.847 120.400 0.264 0.000 2.477 142 K HA 0.738 5.059 4.320 0.002 0.000 0.255 142 K C -1.177 175.754 176.600 0.550 0.000 0.952 142 K CA -0.566 55.914 56.287 0.321 0.000 0.826 142 K CB 1.951 34.541 32.500 0.149 0.000 1.331 142 K HN 0.287 nan 8.250 nan 0.000 0.437 143 V N 1.909 122.162 119.914 0.566 0.000 2.427 143 V HA 0.755 4.876 4.120 0.002 0.000 0.286 143 V C 0.009 176.258 176.094 0.258 0.000 1.034 143 V CA -0.501 62.051 62.300 0.421 0.000 0.893 143 V CB 1.012 33.028 31.823 0.322 0.000 0.982 143 V HN 1.057 nan 8.190 nan 0.000 0.452 144 V N 1.892 121.952 119.914 0.244 0.000 2.971 144 V HA 0.935 5.056 4.120 0.002 0.000 0.309 144 V C -0.294 175.948 176.094 0.247 0.000 1.130 144 V CA -0.570 61.845 62.300 0.193 0.000 0.964 144 V CB 2.018 33.937 31.823 0.160 0.000 1.029 144 V HN 0.888 nan 8.190 nan 0.000 0.427 145 S N 1.857 117.663 115.700 0.178 0.000 2.638 145 S HA 0.947 5.418 4.470 0.002 0.000 0.298 145 S C -0.069 174.695 174.600 0.274 0.000 1.111 145 S CA 0.007 58.332 58.200 0.208 0.000 1.027 145 S CB 1.805 65.035 63.200 0.050 0.000 1.064 145 S HN 1.920 nan 8.310 nan 0.000 0.525 146 T N -1.577 113.206 114.554 0.381 0.000 2.906 146 T HA 0.816 5.168 4.350 0.002 0.000 0.295 146 T C -0.292 174.581 174.700 0.289 0.000 1.075 146 T CA -0.834 61.468 62.100 0.338 0.000 1.005 146 T CB 1.243 70.381 68.868 0.451 0.000 1.136 146 T HN 1.202 nan 8.240 nan 0.000 0.498 147 A N 2.259 125.208 122.820 0.215 0.000 2.310 147 A HA 0.723 5.044 4.320 0.002 0.000 0.299 147 A C 0.859 178.592 177.584 0.248 0.000 1.147 147 A CA -0.439 51.685 52.037 0.145 0.000 0.818 147 A CB -0.498 18.553 19.000 0.085 0.000 1.096 147 A HN 1.041 nan 8.150 nan 0.000 0.495 148 N N 0.110 118.902 118.700 0.153 0.000 1.911 148 N HA -0.317 4.424 4.740 0.002 0.000 0.160 148 N C 1.034 177.000 175.510 0.760 0.000 0.585 148 N CA 2.979 56.223 53.050 0.324 0.000 1.293 148 N CB -1.415 37.210 38.487 0.230 0.000 1.355 148 N HN 1.325 nan 8.380 nan 0.000 0.425 149 A N 0.516 123.651 122.820 0.524 0.000 2.390 149 A HA 0.225 4.546 4.320 0.002 0.000 0.232 149 A C -0.250 177.440 177.584 0.175 0.000 1.233 149 A CA 0.049 52.270 52.037 0.307 0.000 0.907 149 A CB 0.110 19.050 19.000 -0.100 0.000 0.967 149 A HN 0.484 nan 8.150 nan 0.000 0.512 150 D N 1.529 122.126 120.400 0.329 0.000 2.400 150 D HA 0.384 5.025 4.640 0.002 0.000 0.238 150 D C 0.551 176.897 176.300 0.077 0.000 1.157 150 D CA 1.175 55.300 54.000 0.209 0.000 0.889 150 D CB 0.951 41.857 40.800 0.177 0.000 1.199 150 D HN 0.422 nan 8.370 nan 0.000 0.436 151 S N -0.078 115.489 115.700 -0.223 0.000 2.615 151 S HA 0.485 4.956 4.470 0.002 0.000 0.269 151 S C -2.577 171.546 174.600 -0.794 0.000 1.161 151 S CA -1.128 56.653 58.200 -0.698 0.000 0.817 151 S CB 1.880 64.636 63.200 -0.740 0.000 1.131 151 S HN -0.008 nan 8.310 nan 0.000 0.467 152 P HA 0.037 nan 4.420 nan 0.000 0.223 152 P C 1.340 178.314 177.300 -0.542 0.000 1.144 152 P CA 0.743 63.433 63.100 -0.683 0.000 0.783 152 P CB -0.129 31.181 31.700 -0.650 0.000 0.771 153 L N -1.536 119.281 121.223 -0.677 0.000 2.189 153 L HA -0.176 4.165 4.340 0.002 0.000 0.214 153 L C 1.965 178.598 176.870 -0.395 0.000 1.097 153 L CA 1.258 55.753 54.840 -0.575 0.000 0.764 153 L CB -0.754 40.845 42.059 -0.767 0.000 0.900 153 L HN 0.079 nan 8.230 nan 0.000 0.436 154 L N -1.356 119.634 121.223 -0.388 0.000 2.558 154 L HA 0.049 4.390 4.340 0.002 0.000 0.225 154 L C 0.288 177.025 176.870 -0.222 0.000 1.128 154 L CA 0.217 54.866 54.840 -0.318 0.000 0.868 154 L CB -0.193 41.613 42.059 -0.420 0.000 1.006 154 L HN 0.086 nan 8.230 nan 0.000 0.454 155 T N 0.735 115.157 114.554 -0.220 0.000 2.809 155 T HA 0.413 4.764 4.350 0.002 0.000 0.296 155 T C 0.251 174.873 174.700 -0.129 0.000 1.015 155 T CA -0.336 61.671 62.100 -0.155 0.000 0.954 155 T CB 1.455 70.231 68.868 -0.155 0.000 0.950 155 T HN 0.238 nan 8.240 nan 0.000 0.450 156 Q N 1.141 120.885 119.800 -0.094 0.000 2.349 156 Q HA 0.472 4.813 4.340 0.002 0.000 0.287 156 Q C 1.396 177.359 176.000 -0.061 0.000 1.044 156 Q CA 0.191 55.951 55.803 -0.071 0.000 0.918 156 Q CB -0.532 28.176 28.738 -0.051 0.000 1.242 156 Q HN 1.742 nan 8.270 nan 0.000 0.405 157 G N 0.148 108.921 108.800 -0.045 0.000 2.143 157 G HA2 -0.229 3.733 3.960 0.002 0.000 0.248 157 G HA3 -0.229 3.733 3.960 0.002 0.000 0.248 157 G C 0.143 175.017 174.900 -0.043 0.000 0.991 157 G CA 0.529 45.609 45.100 -0.034 0.000 0.689 157 G HN 1.138 nan 8.290 nan 0.000 0.522 158 Q N -0.475 119.296 119.800 -0.048 0.000 2.337 158 Q HA 0.599 4.940 4.340 0.002 0.000 0.264 158 Q C -0.872 175.115 176.000 -0.022 0.000 1.007 158 Q CA -1.038 54.738 55.803 -0.045 0.000 0.727 158 Q CB 1.071 29.755 28.738 -0.089 0.000 1.256 158 Q HN 0.406 nan 8.270 nan 0.000 0.467 159 L N 6.983 128.253 121.223 0.077 0.000 2.260 159 L HA 0.562 4.903 4.340 0.002 0.000 0.289 159 L C -2.465 174.503 176.870 0.162 0.000 1.057 159 L CA -1.708 53.204 54.840 0.120 0.000 0.811 159 L CB 0.805 42.991 42.059 0.212 0.000 1.184 159 L HN 0.428 nan 8.230 nan 0.000 0.429 160 P HA 0.182 nan 4.420 nan 0.000 0.278 160 P C -0.154 177.465 177.300 0.533 0.000 1.238 160 P CA -0.140 63.117 63.100 0.261 0.000 0.794 160 P CB 1.554 33.250 31.700 -0.006 0.000 0.955 161 L N 0.581 122.218 121.223 0.690 0.000 2.758 161 L HA 0.509 4.850 4.340 0.002 0.000 0.234 161 L C 0.903 178.089 176.870 0.525 0.000 1.049 161 L CA 0.235 55.385 54.840 0.517 0.000 0.908 161 L CB 0.202 42.469 42.059 0.347 0.000 1.362 161 L HN 0.400 nan 8.230 nan 0.000 0.499 162 A N -0.713 122.540 122.820 0.721 0.000 2.604 162 A HA 0.691 5.012 4.320 0.002 0.000 0.295 162 A C -1.104 176.892 177.584 0.686 0.000 1.067 162 A CA -0.243 52.127 52.037 0.555 0.000 0.683 162 A CB 1.970 21.159 19.000 0.314 0.000 1.281 162 A HN -0.144 nan 8.150 nan 0.000 0.407 163 T N 0.948 115.794 114.554 0.488 0.000 2.909 163 T HA 0.664 5.015 4.350 0.002 0.000 0.299 163 T C -1.142 173.705 174.700 0.246 0.000 1.073 163 T CA -0.361 61.851 62.100 0.186 0.000 0.999 163 T CB 1.085 69.724 68.868 -0.382 0.000 1.098 163 T HN 0.862 nan 8.240 nan 0.000 0.477 164 M N 3.941 123.504 119.600 -0.062 0.000 2.134 164 M HA 0.390 4.872 4.480 0.002 0.000 0.310 164 M C -1.004 175.083 176.300 -0.355 0.000 0.966 164 M CA -0.736 54.361 55.300 -0.338 0.000 0.922 164 M CB 1.153 33.230 32.600 -0.872 0.000 1.537 164 M HN 0.536 nan 8.290 nan 0.000 0.424 165 D N 3.801 123.829 120.400 -0.620 0.000 2.417 165 D HA 0.164 4.806 4.640 0.002 0.000 0.250 165 D C 0.574 176.532 176.300 -0.569 0.000 1.166 165 D CA 0.063 53.379 54.000 -1.140 0.000 0.881 165 D CB 1.165 40.974 40.800 -1.651 0.000 1.164 165 D HN 0.513 nan 8.370 nan 0.000 0.467 166 V N 1.239 120.819 119.914 -0.557 0.000 3.253 166 V HA 0.347 4.469 4.120 0.002 0.000 0.320 166 V C 0.215 176.162 176.094 -0.244 0.000 1.442 166 V CA -0.950 61.222 62.300 -0.213 0.000 1.097 166 V CB -1.078 30.655 31.823 -0.150 0.000 1.008 166 V HN 0.298 nan 8.190 nan 0.000 0.463 167 W N 2.091 122.936 121.300 -0.759 0.000 2.377 167 W HA 0.184 4.848 4.660 0.008 0.000 0.341 167 W C 1.640 177.654 176.519 -0.842 0.000 1.240 167 W CA 0.642 57.522 57.345 -0.774 0.000 1.311 167 W CB 0.168 28.976 29.460 -1.087 0.000 1.175 167 W HN 0.299 nan 8.180 nan 0.000 0.571 168 E N 0.807 120.691 120.200 -0.527 0.000 2.118 168 E HA -0.301 4.050 4.350 0.002 0.000 0.195 168 E C 2.039 178.132 176.600 -0.844 0.000 0.992 168 E CA 1.711 57.612 56.400 -0.831 0.000 0.804 168 E CB -0.385 29.037 29.700 -0.463 0.000 0.741 168 E HN 0.680 nan 8.360 nan 0.000 0.458 169 H N -0.227 118.559 119.070 -0.474 0.000 2.518 169 H HA 0.048 4.604 4.556 0.000 0.000 0.292 169 H C 1.789 176.717 175.328 -0.667 0.000 1.068 169 H CA 0.925 56.661 56.048 -0.520 0.000 1.275 169 H CB -0.065 29.289 29.762 -0.680 0.000 1.375 169 H HN 0.121 nan 8.280 nan 0.000 0.563 170 A N 0.998 123.314 122.820 -0.839 0.000 2.066 170 A HA -0.094 4.227 4.320 0.002 0.000 0.218 170 A C 1.565 178.965 177.584 -0.307 0.000 1.157 170 A CA 1.123 52.806 52.037 -0.591 0.000 0.670 170 A CB -0.598 18.102 19.000 -0.502 0.000 0.804 170 A HN 0.768 nan 8.150 nan 0.000 0.453 171 Y N -7.130 112.944 120.300 -0.376 0.000 2.459 171 Y HA 0.358 4.909 4.550 0.002 0.000 0.271 171 Y C 1.600 177.507 175.900 0.013 0.000 1.063 171 Y CA -0.530 57.416 58.100 -0.256 0.000 1.216 171 Y CB -0.307 37.722 38.460 -0.717 0.000 1.335 171 Y HN 0.028 nan 8.280 nan 0.000 0.550 172 Y N 1.714 121.828 120.300 -0.310 0.000 2.181 172 Y HA -0.149 4.405 4.550 0.007 0.000 0.288 172 Y C 2.038 177.922 175.900 -0.026 0.000 1.146 172 Y CA 2.097 60.113 58.100 -0.140 0.000 1.164 172 Y CB -0.174 38.139 38.460 -0.245 0.000 0.982 172 Y HN 0.200 nan 8.280 nan 0.000 0.515 173 L N -0.488 120.782 121.223 0.078 0.000 2.131 173 L HA -0.239 4.102 4.340 0.002 0.000 0.210 173 L C 1.496 178.328 176.870 -0.063 0.000 1.092 173 L CA 1.519 56.362 54.840 0.005 0.000 0.759 173 L CB -0.336 41.659 42.059 -0.106 0.000 0.903 173 L HN 0.202 nan 8.230 nan 0.000 0.435 174 D N -2.066 118.274 120.400 -0.100 0.000 2.324 174 D HA -0.037 4.604 4.640 0.002 0.000 0.212 174 D C 1.202 177.190 176.300 -0.520 0.000 0.984 174 D CA 0.985 54.781 54.000 -0.341 0.000 0.885 174 D CB 0.296 40.797 40.800 -0.498 0.000 0.996 174 D HN 0.260 nan 8.370 nan 0.000 0.505 175 Y N -0.111 120.197 120.300 0.013 0.000 2.527 175 Y HA 0.335 4.885 4.550 0.000 0.000 0.247 175 Y C 1.130 176.949 175.900 -0.134 0.000 1.138 175 Y CA -0.310 57.791 58.100 0.002 0.000 1.228 175 Y CB 0.488 39.004 38.460 0.092 0.000 1.252 175 Y HN -0.250 nan 8.280 nan 0.000 0.531 176 L N -0.226 120.817 121.223 -0.300 0.000 6.963 176 L HA -0.502 3.839 4.340 0.002 0.000 0.053 176 L C 1.346 177.786 176.870 -0.716 0.000 1.740 176 L CA 1.422 55.720 54.840 -0.903 0.000 1.613 176 L CB -0.790 41.010 42.059 -0.431 0.000 2.780 176 L HN 0.399 nan 8.230 nan 0.000 1.092 177 N N 1.145 119.654 118.700 -0.318 0.000 2.461 177 N HA 0.041 4.782 4.740 0.002 0.000 0.188 177 N C 0.382 175.938 175.510 0.076 0.000 1.134 177 N CA 0.557 53.651 53.050 0.073 0.000 0.878 177 N CB -0.361 38.212 38.487 0.144 0.000 0.972 177 N HN 0.550 nan 8.380 nan 0.000 0.456 178 L N 1.326 122.562 121.223 0.022 0.000 2.423 178 L HA 0.264 4.606 4.340 0.002 0.000 0.249 178 L C 1.949 178.735 176.870 -0.140 0.000 1.276 178 L CA -0.339 54.494 54.840 -0.011 0.000 1.199 178 L CB 0.057 42.139 42.059 0.037 0.000 1.407 178 L HN 0.089 nan 8.230 nan 0.000 0.410 179 R N 1.296 121.634 120.500 -0.270 0.000 2.105 179 R HA -0.237 4.104 4.340 0.002 0.000 0.239 179 R C 2.146 178.245 176.300 -0.335 0.000 1.135 179 R CA 1.732 57.470 56.100 -0.603 0.000 0.967 179 R CB 0.158 30.168 30.300 -0.483 0.000 0.861 179 R HN 0.335 nan 8.270 nan 0.000 0.442 180 K N 0.924 121.207 120.400 -0.196 0.000 2.063 180 K HA -0.173 4.148 4.320 0.002 0.000 0.208 180 K C 2.304 178.812 176.600 -0.153 0.000 1.048 180 K CA 2.627 58.827 56.287 -0.146 0.000 0.928 180 K CB -0.331 32.115 32.500 -0.088 0.000 0.713 180 K HN 0.196 nan 8.250 nan 0.000 0.442 181 K N 0.054 120.372 120.400 -0.136 0.000 2.057 181 K HA -0.177 4.145 4.320 0.002 0.000 0.207 181 K C 2.217 178.604 176.600 -0.355 0.000 1.049 181 K CA 1.752 57.959 56.287 -0.133 0.000 0.931 181 K CB -1.433 31.085 32.500 0.030 0.000 0.714 181 K HN 0.516 nan 8.250 nan 0.000 0.440 182 Y N 0.838 120.703 120.300 -0.726 0.000 2.181 182 Y HA -0.102 4.450 4.550 0.004 0.000 0.288 182 Y C 2.009 177.695 175.900 -0.356 0.000 1.146 182 Y CA 1.771 59.354 58.100 -0.862 0.000 1.164 182 Y CB -0.166 37.852 38.460 -0.735 0.000 0.982 182 Y HN 0.186 nan 8.280 nan 0.000 0.515 183 I N 0.245 120.538 120.570 -0.461 0.000 2.315 183 I HA -0.279 3.892 4.170 0.002 0.000 0.248 183 I C 1.933 177.926 176.117 -0.206 0.000 1.117 183 I CA 1.482 62.546 61.300 -0.394 0.000 1.404 183 I CB -0.479 37.374 38.000 -0.244 0.000 1.071 183 I HN 0.186 nan 8.210 nan 0.000 0.419 184 D N 0.639 120.933 120.400 -0.176 0.000 2.104 184 D HA -0.145 4.496 4.640 0.002 0.000 0.194 184 D C 2.385 178.625 176.300 -0.099 0.000 0.994 184 D CA 1.202 55.136 54.000 -0.110 0.000 0.830 184 D CB -0.376 40.380 40.800 -0.074 0.000 0.959 184 D HN 0.124 nan 8.370 nan 0.000 0.452 185 V N 0.776 120.633 119.914 -0.095 0.000 2.343 185 V HA -0.227 3.895 4.120 0.002 0.000 0.247 185 V C 2.157 178.199 176.094 -0.088 0.000 1.051 185 V CA 1.272 63.575 62.300 0.005 0.000 1.036 185 V CB -0.591 31.290 31.823 0.097 0.000 0.654 185 V HN 0.098 nan 8.190 nan 0.000 0.451 186 F N 0.348 120.105 119.950 -0.322 0.000 2.065 186 F HA -0.241 4.288 4.527 0.004 0.000 0.298 186 F C 2.066 177.683 175.800 -0.305 0.000 1.112 186 F CA 1.925 59.729 58.000 -0.327 0.000 1.212 186 F CB -0.181 38.553 39.000 -0.442 0.000 0.975 186 F HN 0.028 nan 8.300 nan 0.000 0.476 187 L N -0.307 120.857 121.223 -0.098 0.000 2.156 187 L HA -0.133 4.208 4.340 0.002 0.000 0.208 187 L C 2.383 179.093 176.870 -0.266 0.000 1.095 187 L CA 0.947 55.672 54.840 -0.191 0.000 0.770 187 L CB -0.567 41.427 42.059 -0.110 0.000 0.914 187 L HN 0.103 nan 8.230 nan 0.000 0.439 188 E N -0.954 119.052 120.200 -0.325 0.000 2.170 188 E HA -0.077 4.275 4.350 0.002 0.000 0.191 188 E C 1.524 177.655 176.600 -0.782 0.000 0.981 188 E CA 1.057 57.135 56.400 -0.537 0.000 0.830 188 E CB 0.191 29.503 29.700 -0.646 0.000 0.775 188 E HN 0.570 nan 8.360 nan 0.000 0.470 189 H N -1.878 116.934 119.070 -0.430 0.000 3.622 189 H HA 0.282 4.839 4.556 0.002 0.000 0.259 189 H C 1.692 176.640 175.328 -0.634 0.000 1.145 189 H CA 0.096 55.746 56.048 -0.663 0.000 1.178 189 H CB 1.082 30.028 29.762 -1.360 0.000 1.542 189 H HN 0.008 nan 8.280 nan 0.000 0.586 190 L N 0.139 121.043 121.223 -0.532 0.000 2.600 190 L HA 0.137 4.478 4.340 0.002 0.000 0.213 190 L C 0.433 176.847 176.870 -0.760 0.000 1.045 190 L CA -0.179 54.307 54.840 -0.591 0.000 0.863 190 L CB 0.415 42.149 42.059 -0.542 0.000 1.189 190 L HN -0.036 nan 8.230 nan 0.000 0.484 191 L N 2.281 122.863 121.223 -1.069 0.000 2.601 191 L HA -0.017 4.325 4.340 0.002 0.000 0.277 191 L C 0.247 176.701 176.870 -0.693 0.000 1.219 191 L CA 0.625 54.833 54.840 -1.054 0.000 0.915 191 L CB -0.167 41.240 42.059 -1.085 0.000 1.160 191 L HN 0.096 nan 8.230 nan 0.000 0.494 192 N N 4.678 123.086 118.700 -0.486 0.000 2.558 192 N HA 0.066 4.808 4.740 0.002 0.000 0.233 192 N C 0.263 175.706 175.510 -0.112 0.000 1.038 192 N CA -0.102 52.810 53.050 -0.230 0.000 0.934 192 N CB 0.069 38.482 38.487 -0.123 0.000 1.175 192 N HN 0.724 nan 8.380 nan 0.000 0.512 193 W N 1.548 122.814 121.300 -0.056 0.000 2.467 193 W HA -0.051 4.611 4.660 0.003 0.000 0.275 193 W C 1.420 177.933 176.519 -0.009 0.000 1.239 193 W CA -0.106 57.211 57.345 -0.048 0.000 1.266 193 W CB 0.400 29.809 29.460 -0.085 0.000 1.112 193 W HN 0.439 nan 8.180 nan 0.000 0.576 194 D N -0.147 120.390 120.400 0.228 0.000 2.149 194 D HA -0.219 4.422 4.640 0.002 0.000 0.198 194 D C 1.739 178.141 176.300 0.170 0.000 0.990 194 D CA 1.263 55.357 54.000 0.157 0.000 0.839 194 D CB -0.821 40.050 40.800 0.118 0.000 0.948 194 D HN 0.126 nan 8.370 nan 0.000 0.460 195 F N 1.580 121.538 119.950 0.012 0.000 2.146 195 F HA -0.169 4.359 4.527 0.002 0.000 0.298 195 F C 2.226 178.038 175.800 0.020 0.000 1.096 195 F CA 0.770 58.757 58.000 -0.021 0.000 1.275 195 F CB -0.361 38.577 39.000 -0.103 0.000 1.008 195 F HN -0.237 nan 8.300 nan 0.000 0.480 196 V N 0.470 120.419 119.914 0.058 0.000 2.255 196 V HA -0.295 3.826 4.120 0.002 0.000 0.247 196 V C 2.395 178.504 176.094 0.024 0.000 1.051 196 V CA 1.913 64.242 62.300 0.049 0.000 1.018 196 V CB -1.004 30.956 31.823 0.227 0.000 0.641 196 V HN 0.426 nan 8.190 nan 0.000 0.445 197 L N 1.385 122.653 121.223 0.075 0.000 2.046 197 L HA -0.027 4.315 4.340 0.002 0.000 0.208 197 L C 2.319 179.175 176.870 -0.022 0.000 1.077 197 L CA 2.439 57.296 54.840 0.028 0.000 0.747 197 L CB -1.402 40.680 42.059 0.038 0.000 0.896 197 L HN 0.273 nan 8.230 nan 0.000 0.432 198 G N -0.625 108.154 108.800 -0.036 0.000 2.440 198 G HA2 -0.250 3.711 3.960 0.002 0.000 0.218 198 G HA3 -0.250 3.711 3.960 0.002 0.000 0.218 198 G C 1.650 176.484 174.900 -0.110 0.000 1.154 198 G CA 0.582 45.646 45.100 -0.059 0.000 0.767 198 G HN 0.317 nan 8.290 nan 0.000 0.552 199 R N 0.021 120.397 120.500 -0.206 0.000 2.081 199 R HA 0.049 4.390 4.340 0.002 0.000 0.235 199 R C 2.639 178.889 176.300 -0.082 0.000 1.131 199 R CA 0.701 56.695 56.100 -0.176 0.000 0.960 199 R CB -0.869 29.296 30.300 -0.224 0.000 0.856 199 R HN 0.395 nan 8.270 nan 0.000 0.436 200 L N 0.567 121.743 121.223 -0.078 0.000 2.072 200 L HA -0.123 4.218 4.340 0.002 0.000 0.205 200 L C 2.346 179.155 176.870 -0.101 0.000 1.079 200 L CA 1.252 56.031 54.840 -0.101 0.000 0.752 200 L CB -0.323 41.681 42.059 -0.093 0.000 0.906 200 L HN 0.198 nan 8.230 nan 0.000 0.436 201 E N 0.042 120.200 120.200 -0.071 0.000 2.051 201 E HA -0.230 4.121 4.350 0.002 0.000 0.192 201 E C 1.742 178.316 176.600 -0.044 0.000 0.991 201 E CA 1.387 57.754 56.400 -0.055 0.000 0.799 201 E CB -0.062 29.616 29.700 -0.037 0.000 0.748 201 E HN 0.420 nan 8.360 nan 0.000 0.449 202 D N 0.437 120.815 120.400 -0.037 0.000 2.149 202 D HA -0.156 4.486 4.640 0.002 0.000 0.198 202 D C 1.662 177.951 176.300 -0.018 0.000 0.990 202 D CA 1.364 55.353 54.000 -0.018 0.000 0.839 202 D CB -0.211 40.584 40.800 -0.008 0.000 0.948 202 D HN 0.186 nan 8.370 nan 0.000 0.460 203 A N -0.615 122.183 122.820 -0.037 0.000 2.206 203 A HA 0.377 4.698 4.320 0.002 0.000 0.211 203 A C 1.855 179.407 177.584 -0.053 0.000 1.158 203 A CA 1.254 53.269 52.037 -0.036 0.000 0.761 203 A CB -0.188 18.783 19.000 -0.048 0.000 0.801 203 A HN 0.280 nan 8.150 nan 0.000 0.473 204 G N -1.978 106.784 108.800 -0.063 0.000 2.157 204 G HA2 -0.277 3.684 3.960 0.002 0.000 0.248 204 G HA3 -0.277 3.684 3.960 0.002 0.000 0.248 204 G C 0.911 175.752 174.900 -0.097 0.000 0.979 204 G CA 0.538 45.602 45.100 -0.062 0.000 0.650 204 G HN 0.631 nan 8.290 nan 0.000 0.529 205 V N -0.224 119.590 119.914 -0.167 0.000 2.453 205 V HA 0.287 4.409 4.120 0.002 0.000 0.247 205 V C 1.730 177.720 176.094 -0.174 0.000 1.048 205 V CA 1.965 64.111 62.300 -0.257 0.000 1.049 205 V CB -0.176 31.311 31.823 -0.559 0.000 0.672 205 V HN 0.433 nan 8.190 nan 0.000 0.457 206 L N 0.000 121.143 121.223 -0.134 0.000 2.949 206 L HA 0.000 4.341 4.340 0.002 0.000 0.249 206 L CA 0.000 54.785 54.840 -0.091 0.000 0.813 206 L CB 0.000 42.008 42.059 -0.084 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502