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 3iig_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQSNRELVVD FLSYKLSQKG YSWSQFXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX PMAAVKQALR EAGDEFELRY DATA SEQUENCE RRAASDLTSQ LHITPGTAYQ SFEQVVNELF RDGVNWGRIV AFFSFGGALC DATA SEQUENCE VESVDKEMQV LVSRIASWMA TYLNDHLEPW IQENGGWDTF VDLYG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.634 174.600 0.057 0.000 1.055 2 S CA 0.000 58.241 58.200 0.069 0.000 1.107 2 S CB 0.000 63.267 63.200 0.111 0.000 0.593 3 Q N 2.253 122.076 119.800 0.040 0.000 2.224 3 Q HA -0.051 4.295 4.340 0.009 0.000 0.203 3 Q C 2.047 178.062 176.000 0.024 0.000 0.970 3 Q CA 2.170 57.990 55.803 0.028 0.000 0.865 3 Q CB -0.200 28.550 28.738 0.020 0.000 0.922 3 Q HN 0.730 nan 8.270 nan 0.000 0.445 4 S N -0.424 115.295 115.700 0.032 0.000 2.356 4 S HA -0.178 4.297 4.470 0.009 0.000 0.223 4 S C 1.712 176.315 174.600 0.005 0.000 1.032 4 S CA 1.579 59.787 58.200 0.013 0.000 1.005 4 S CB -0.436 62.785 63.200 0.034 0.000 0.867 4 S HN 0.630 nan 8.310 nan 0.000 0.449 5 N N 0.399 119.144 118.700 0.075 0.000 2.104 5 N HA -0.103 4.642 4.740 0.009 0.000 0.190 5 N C 2.227 177.801 175.510 0.106 0.000 1.024 5 N CA 0.945 54.075 53.050 0.133 0.000 0.853 5 N CB -0.137 38.476 38.487 0.210 0.000 1.008 5 N HN 0.245 nan 8.380 nan 0.000 0.424 6 R N 1.602 122.145 120.500 0.071 0.000 2.091 6 R HA -0.148 4.198 4.340 0.009 0.000 0.238 6 R C 1.824 178.122 176.300 -0.004 0.000 1.136 6 R CA 1.461 57.586 56.100 0.042 0.000 0.959 6 R CB -0.386 29.929 30.300 0.025 0.000 0.856 6 R HN 0.394 nan 8.270 nan 0.000 0.437 7 E N 0.070 120.255 120.200 -0.024 0.000 2.072 7 E HA -0.116 4.239 4.350 0.009 0.000 0.191 7 E C 2.235 178.786 176.600 -0.081 0.000 0.985 7 E CA 0.738 57.101 56.400 -0.062 0.000 0.801 7 E CB -0.056 29.608 29.700 -0.061 0.000 0.750 7 E HN 0.230 nan 8.360 nan 0.000 0.452 8 L N -0.006 121.167 121.223 -0.083 0.000 2.013 8 L HA -0.241 4.104 4.340 0.009 0.000 0.212 8 L C 2.429 179.332 176.870 0.054 0.000 1.073 8 L CA 1.013 55.785 54.840 -0.113 0.000 0.753 8 L CB -0.315 41.618 42.059 -0.210 0.000 0.890 8 L HN 0.134 nan 8.230 nan 0.000 0.432 9 V N -0.826 119.189 119.914 0.168 0.000 2.255 9 V HA -0.306 3.820 4.120 0.009 0.000 0.247 9 V C 2.358 178.481 176.094 0.048 0.000 1.051 9 V CA 1.880 64.318 62.300 0.230 0.000 1.018 9 V CB -0.255 31.652 31.823 0.140 0.000 0.641 9 V HN 0.215 nan 8.190 nan 0.000 0.445 10 V N 0.324 120.143 119.914 -0.159 0.000 2.295 10 V HA -0.328 3.798 4.120 0.009 0.000 0.246 10 V C 2.251 178.165 176.094 -0.299 0.000 1.049 10 V CA 2.552 64.562 62.300 -0.484 0.000 1.024 10 V CB -0.762 30.713 31.823 -0.579 0.000 0.648 10 V HN 0.736 nan 8.190 nan 0.000 0.447 11 D N -0.675 119.634 120.400 -0.152 0.000 2.104 11 D HA -0.262 4.384 4.640 0.009 0.000 0.194 11 D C 1.996 178.278 176.300 -0.030 0.000 0.994 11 D CA 1.544 55.483 54.000 -0.102 0.000 0.830 11 D CB -0.216 40.517 40.800 -0.111 0.000 0.959 11 D HN 0.346 nan 8.370 nan 0.000 0.452 12 F N 0.528 120.418 119.950 -0.100 0.000 2.091 12 F HA -0.149 4.382 4.527 0.008 0.000 0.299 12 F C 1.922 177.778 175.800 0.092 0.000 1.103 12 F CA 1.422 59.409 58.000 -0.021 0.000 1.228 12 F CB -0.124 38.879 39.000 0.005 0.000 0.984 12 F HN 0.034 nan 8.300 nan 0.000 0.477 13 L N -1.158 120.191 121.223 0.211 0.000 2.109 13 L HA -0.174 4.172 4.340 0.009 0.000 0.207 13 L C 2.483 179.446 176.870 0.156 0.000 1.086 13 L CA 1.076 56.034 54.840 0.196 0.000 0.760 13 L CB -0.826 41.360 42.059 0.211 0.000 0.910 13 L HN 0.028 nan 8.230 nan 0.000 0.437 14 S N -0.682 115.094 115.700 0.126 0.000 2.359 14 S HA -0.268 4.208 4.470 0.009 0.000 0.224 14 S C 1.890 176.498 174.600 0.013 0.000 1.035 14 S CA 1.529 59.825 58.200 0.159 0.000 1.018 14 S CB -0.498 62.729 63.200 0.045 0.000 0.876 14 S HN 0.416 nan 8.310 nan 0.000 0.448 15 Y N 2.478 122.656 120.300 -0.205 0.000 2.165 15 Y HA -0.236 4.319 4.550 0.008 0.000 0.286 15 Y C 2.322 178.096 175.900 -0.210 0.000 1.155 15 Y CA 2.071 60.014 58.100 -0.262 0.000 1.164 15 Y CB -0.301 37.946 38.460 -0.355 0.000 0.978 15 Y HN 0.036 nan 8.280 nan 0.000 0.513 16 K N 0.346 120.618 120.400 -0.213 0.000 2.031 16 K HA -0.072 4.254 4.320 0.009 0.000 0.205 16 K C 2.045 178.618 176.600 -0.045 0.000 1.049 16 K CA 1.690 57.858 56.287 -0.197 0.000 0.939 16 K CB -0.700 31.744 32.500 -0.093 0.000 0.717 16 K HN 0.447 nan 8.250 nan 0.000 0.438 17 L N 0.220 121.488 121.223 0.075 0.000 1.989 17 L HA -0.243 4.103 4.340 0.009 0.000 0.211 17 L C 2.513 179.523 176.870 0.234 0.000 1.071 17 L CA 1.867 56.840 54.840 0.223 0.000 0.749 17 L CB -0.838 41.391 42.059 0.284 0.000 0.890 17 L HN 0.305 nan 8.230 nan 0.000 0.431 18 S N -0.775 115.009 115.700 0.140 0.000 2.365 18 S HA -0.333 4.143 4.470 0.009 0.000 0.225 18 S C 2.031 176.616 174.600 -0.025 0.000 1.039 18 S CA 2.002 60.265 58.200 0.104 0.000 1.033 18 S CB -0.266 62.789 63.200 -0.241 0.000 0.887 18 S HN 0.466 nan 8.310 nan 0.000 0.447 19 Q N -0.422 119.260 119.800 -0.197 0.000 2.170 19 Q HA -0.078 4.268 4.340 0.009 0.000 0.203 19 Q C 1.130 177.063 176.000 -0.112 0.000 0.976 19 Q CA 1.102 56.754 55.803 -0.252 0.000 0.858 19 Q CB 0.029 28.486 28.738 -0.468 0.000 0.907 19 Q HN 0.310 nan 8.270 nan 0.000 0.433 20 K N -1.310 119.077 120.400 -0.021 0.000 2.358 20 K HA 0.167 4.493 4.320 0.009 0.000 0.197 20 K C 0.655 177.127 176.600 -0.213 0.000 1.025 20 K CA 0.728 57.016 56.287 0.001 0.000 1.104 20 K CB 1.219 33.850 32.500 0.218 0.000 0.855 20 K HN 0.346 nan 8.250 nan 0.000 0.531 21 G N 1.013 109.704 108.800 -0.181 0.000 2.134 21 G HA2 -0.240 3.726 3.960 0.009 0.000 0.209 21 G HA3 -0.240 3.726 3.960 0.009 0.000 0.209 21 G C -0.484 174.202 174.900 -0.356 0.000 0.993 21 G CA -0.343 44.592 45.100 -0.275 0.000 0.669 21 G HN 0.174 nan 8.290 nan 0.000 0.519 22 Y N 0.453 120.782 120.300 0.048 0.000 2.534 22 Y HA 0.748 5.303 4.550 0.008 0.000 0.329 22 Y C 0.998 176.925 175.900 0.044 0.000 1.154 22 Y CA -0.447 57.668 58.100 0.025 0.000 1.192 22 Y CB 1.493 39.970 38.460 0.027 0.000 1.275 22 Y HN 0.177 nan 8.280 nan 0.000 0.491 23 S N 1.112 116.879 115.700 0.113 0.000 2.562 23 S HA 0.008 4.484 4.470 0.009 0.000 0.281 23 S C -0.191 174.422 174.600 0.022 0.000 1.333 23 S CA -0.476 57.635 58.200 -0.149 0.000 1.052 23 S CB 0.032 63.087 63.200 -0.241 0.000 0.884 23 S HN 0.707 nan 8.310 nan 0.000 0.506 24 W N 3.363 124.679 121.300 0.027 0.000 2.862 24 W HA 0.527 5.192 4.660 0.008 0.000 0.426 24 W C 1.038 177.533 176.519 -0.040 0.000 0.950 24 W CA -0.620 56.750 57.345 0.042 0.000 2.150 24 W CB -0.928 28.621 29.460 0.148 0.000 1.161 24 W HN 0.525 nan 8.180 nan 0.000 0.696 25 S N 1.336 116.835 115.700 -0.334 0.000 2.382 25 S HA -0.272 4.204 4.470 0.009 0.000 0.228 25 S C 1.736 176.212 174.600 -0.207 0.000 1.027 25 S CA 2.034 60.067 58.200 -0.279 0.000 0.991 25 S CB -0.161 62.856 63.200 -0.306 0.000 0.823 25 S HN 0.412 nan 8.310 nan 0.000 0.469 26 Q N 0.236 119.807 119.800 -0.382 0.000 2.468 26 Q HA -0.092 4.253 4.340 0.009 0.000 0.216 26 Q C 0.084 175.854 176.000 -0.383 0.000 0.991 26 Q CA 1.001 56.512 55.803 -0.486 0.000 0.900 26 Q CB -0.491 27.859 28.738 -0.646 0.000 0.930 26 Q HN 0.446 nan 8.270 nan 0.000 0.473 83 M N 2.159 121.739 119.600 -0.033 0.000 2.163 83 M HA -0.172 4.314 4.480 0.009 0.000 0.258 83 M C 1.863 178.109 176.300 -0.089 0.000 1.071 83 M CA 2.875 58.127 55.300 -0.079 0.000 1.093 83 M CB -0.912 31.644 32.600 -0.073 0.000 1.285 83 M HN 0.586 nan 8.290 nan 0.000 0.420 84 A N -0.505 122.275 122.820 -0.067 0.000 1.940 84 A HA -0.205 4.121 4.320 0.009 0.000 0.221 84 A C 2.323 179.868 177.584 -0.064 0.000 1.190 84 A CA 2.760 54.756 52.037 -0.067 0.000 0.647 84 A CB -1.586 17.385 19.000 -0.048 0.000 0.821 84 A HN 0.738 nan 8.150 nan 0.000 0.457 85 A N -0.968 121.828 122.820 -0.040 0.000 1.930 85 A HA 0.157 4.483 4.320 0.009 0.000 0.215 85 A C 2.204 179.784 177.584 -0.006 0.000 1.176 85 A CA 1.471 53.495 52.037 -0.022 0.000 0.632 85 A CB -0.731 18.268 19.000 -0.002 0.000 0.819 85 A HN 0.444 nan 8.150 nan 0.000 0.445 86 V N 0.460 120.367 119.914 -0.013 0.000 2.237 86 V HA -0.294 3.831 4.120 0.009 0.000 0.245 86 V C 2.354 178.386 176.094 -0.104 0.000 1.046 86 V CA 2.277 64.571 62.300 -0.010 0.000 1.007 86 V CB -0.942 30.771 31.823 -0.184 0.000 0.638 86 V HN 0.504 nan 8.190 nan 0.000 0.445 87 K N -0.117 120.171 120.400 -0.186 0.000 2.059 87 K HA -0.324 4.001 4.320 0.009 0.000 0.212 87 K C 2.357 178.848 176.600 -0.181 0.000 1.050 87 K CA 2.317 58.480 56.287 -0.206 0.000 0.927 87 K CB -0.278 32.113 32.500 -0.181 0.000 0.714 87 K HN 0.552 nan 8.250 nan 0.000 0.447 88 Q N 0.074 119.792 119.800 -0.137 0.000 2.187 88 Q HA -0.074 4.272 4.340 0.009 0.000 0.199 88 Q C 1.983 177.920 176.000 -0.104 0.000 0.957 88 Q CA 1.046 56.758 55.803 -0.151 0.000 0.857 88 Q CB 0.043 28.721 28.738 -0.101 0.000 0.929 88 Q HN 0.328 nan 8.270 nan 0.000 0.453 89 A N 0.802 123.608 122.820 -0.023 0.000 1.898 89 A HA -0.147 4.179 4.320 0.009 0.000 0.216 89 A C 1.937 179.586 177.584 0.109 0.000 1.181 89 A CA 0.990 53.046 52.037 0.031 0.000 0.620 89 A CB -0.544 18.475 19.000 0.031 0.000 0.819 89 A HN 0.430 nan 8.150 nan 0.000 0.442 90 L N -0.178 121.142 121.223 0.162 0.000 2.027 90 L HA -0.075 4.270 4.340 0.009 0.000 0.206 90 L C 2.466 179.371 176.870 0.058 0.000 1.074 90 L CA 1.752 56.623 54.840 0.052 0.000 0.745 90 L CB -0.675 41.202 42.059 -0.303 0.000 0.898 90 L HN 0.348 nan 8.230 nan 0.000 0.433 91 R N -0.043 120.381 120.500 -0.128 0.000 2.122 91 R HA -0.247 4.098 4.340 0.009 0.000 0.236 91 R C 2.044 178.249 176.300 -0.159 0.000 1.129 91 R CA 2.294 58.124 56.100 -0.450 0.000 0.925 91 R CB -0.647 28.991 30.300 -1.104 0.000 0.850 91 R HN 0.605 nan 8.270 nan 0.000 0.431 92 E N 0.529 120.676 120.200 -0.088 0.000 2.150 92 E HA -0.125 4.231 4.350 0.009 0.000 0.193 92 E C 1.980 178.657 176.600 0.129 0.000 0.985 92 E CA 1.021 57.446 56.400 0.042 0.000 0.814 92 E CB -0.223 29.501 29.700 0.041 0.000 0.752 92 E HN 0.381 nan 8.360 nan 0.000 0.466 93 A N 1.830 124.730 122.820 0.132 0.000 1.908 93 A HA -0.096 4.230 4.320 0.009 0.000 0.218 93 A C 2.529 180.259 177.584 0.242 0.000 1.181 93 A CA 1.726 53.867 52.037 0.173 0.000 0.627 93 A CB -1.329 17.660 19.000 -0.019 0.000 0.818 93 A HN 0.389 nan 8.150 nan 0.000 0.445 94 G N -0.663 108.323 108.800 0.311 0.000 2.422 94 G HA2 -0.182 3.784 3.960 0.009 0.000 0.218 94 G HA3 -0.182 3.784 3.960 0.009 0.000 0.218 94 G C 1.159 176.306 174.900 0.412 0.000 1.140 94 G CA 1.155 46.516 45.100 0.435 0.000 0.775 94 G HN 0.445 nan 8.290 nan 0.000 0.545 95 D N 0.293 120.882 120.400 0.315 0.000 2.097 95 D HA -0.061 4.584 4.640 0.009 0.000 0.197 95 D C 2.341 178.768 176.300 0.212 0.000 0.984 95 D CA 1.134 55.285 54.000 0.252 0.000 0.826 95 D CB -0.161 40.770 40.800 0.220 0.000 0.973 95 D HN 0.339 nan 8.370 nan 0.000 0.460 96 E N 0.042 120.366 120.200 0.208 0.000 2.110 96 E HA -0.169 4.186 4.350 0.009 0.000 0.193 96 E C 1.857 178.560 176.600 0.171 0.000 0.988 96 E CA 0.753 57.258 56.400 0.175 0.000 0.804 96 E CB -0.447 29.361 29.700 0.181 0.000 0.745 96 E HN 0.313 nan 8.360 nan 0.000 0.458 97 F N 0.904 120.882 119.950 0.046 0.000 2.206 97 F HA 0.066 4.605 4.527 0.020 0.000 0.298 97 F C 1.798 177.567 175.800 -0.052 0.000 1.090 97 F CA 1.373 59.314 58.000 -0.098 0.000 1.323 97 F CB -0.082 38.857 39.000 -0.102 0.000 1.028 97 F HN -0.005 nan 8.300 nan 0.000 0.492 98 E N 0.755 121.035 120.200 0.133 0.000 2.106 98 E HA -0.153 4.202 4.350 0.009 0.000 0.192 98 E C 2.290 178.897 176.600 0.012 0.000 0.984 98 E CA 1.541 57.969 56.400 0.046 0.000 0.806 98 E CB -0.202 29.625 29.700 0.213 0.000 0.750 98 E HN 0.462 nan 8.360 nan 0.000 0.458 99 L N 0.357 121.611 121.223 0.051 0.000 2.027 99 L HA -0.100 4.246 4.340 0.009 0.000 0.206 99 L C 2.714 179.614 176.870 0.051 0.000 1.074 99 L CA 1.224 56.097 54.840 0.056 0.000 0.745 99 L CB -0.583 41.517 42.059 0.069 0.000 0.898 99 L HN 0.083 nan 8.230 nan 0.000 0.433 100 R N -0.910 119.622 120.500 0.054 0.000 2.152 100 R HA -0.190 4.156 4.340 0.009 0.000 0.232 100 R C 1.935 178.391 176.300 0.260 0.000 1.117 100 R CA 1.492 57.672 56.100 0.134 0.000 0.981 100 R CB 0.029 30.417 30.300 0.147 0.000 0.870 100 R HN 0.260 nan 8.270 nan 0.000 0.451 101 Y N -0.638 119.523 120.300 -0.231 0.000 2.453 101 Y HA 0.268 4.820 4.550 0.004 0.000 0.273 101 Y C 1.306 177.113 175.900 -0.154 0.000 1.130 101 Y CA 0.277 58.217 58.100 -0.267 0.000 1.271 101 Y CB -0.174 37.943 38.460 -0.572 0.000 1.253 101 Y HN -0.085 nan 8.280 nan 0.000 0.512 102 R N -0.204 120.317 120.500 0.035 0.000 4.010 102 R HA -0.250 4.096 4.340 0.009 0.000 0.409 102 R C 0.303 176.627 176.300 0.039 0.000 1.120 102 R CA 1.123 57.245 56.100 0.037 0.000 1.244 102 R CB -1.560 28.756 30.300 0.026 0.000 1.799 102 R HN 0.342 nan 8.270 nan 0.000 0.559 103 R N 1.183 121.702 120.500 0.032 0.000 2.296 103 R HA 0.540 4.885 4.340 0.009 0.000 0.323 103 R C -0.049 176.334 176.300 0.137 0.000 1.067 103 R CA 0.626 56.748 56.100 0.036 0.000 0.946 103 R CB 0.966 31.229 30.300 -0.062 0.000 0.991 103 R HN 0.312 nan 8.270 nan 0.000 0.448 104 A N 2.716 125.614 122.820 0.130 0.000 2.517 104 A HA 0.321 4.646 4.320 0.009 0.000 0.424 104 A C -0.379 177.296 177.584 0.151 0.000 0.763 104 A CA -0.271 51.876 52.037 0.183 0.000 0.468 104 A CB -1.160 18.023 19.000 0.305 0.000 2.184 104 A HN 1.047 nan 8.150 nan 0.000 0.527 105 A N -0.340 122.585 122.820 0.174 0.000 2.370 105 A HA 0.573 4.899 4.320 0.009 0.000 0.238 105 A C 1.438 179.211 177.584 0.314 0.000 1.289 105 A CA 1.789 53.989 52.037 0.273 0.000 0.885 105 A CB -0.654 18.494 19.000 0.246 0.000 0.961 105 A HN 2.253 nan 8.150 nan 0.000 0.499 106 S N 0.398 116.207 115.700 0.182 0.000 3.026 106 S HA -0.005 4.471 4.470 0.009 0.000 0.169 106 S C 1.333 175.995 174.600 0.104 0.000 0.680 106 S CA 0.786 59.059 58.200 0.123 0.000 0.826 106 S CB -0.314 62.933 63.200 0.079 0.000 0.779 106 S HN 0.499 nan 8.310 nan 0.000 0.664 107 D N 1.064 121.507 120.400 0.073 0.000 2.358 107 D HA 0.070 4.715 4.640 0.009 0.000 0.241 107 D C 1.416 177.767 176.300 0.085 0.000 1.094 107 D CA 0.308 54.350 54.000 0.071 0.000 0.907 107 D CB -0.141 40.684 40.800 0.042 0.000 0.893 107 D HN 0.278 nan 8.370 nan 0.000 0.528 108 L N 0.452 121.750 121.223 0.126 0.000 2.022 108 L HA -0.032 4.314 4.340 0.009 0.000 0.204 108 L C 2.815 179.899 176.870 0.358 0.000 1.076 108 L CA 1.965 56.912 54.840 0.179 0.000 0.749 108 L CB -1.241 40.856 42.059 0.065 0.000 0.903 108 L HN 0.301 nan 8.230 nan 0.000 0.439 109 T N -4.407 110.393 114.554 0.409 0.000 2.746 109 T HA -0.195 4.161 4.350 0.009 0.000 0.267 109 T C 2.146 176.931 174.700 0.142 0.000 1.039 109 T CA 1.473 63.688 62.100 0.190 0.000 1.142 109 T CB -0.763 68.129 68.868 0.040 0.000 0.866 109 T HN 0.152 nan 8.240 nan 0.000 0.444 110 S N 0.646 116.429 115.700 0.140 0.000 2.368 110 S HA -0.218 4.258 4.470 0.009 0.000 0.226 110 S C 2.295 176.979 174.600 0.140 0.000 1.044 110 S CA 1.417 59.694 58.200 0.129 0.000 1.062 110 S CB -0.586 62.678 63.200 0.106 0.000 0.931 110 S HN 0.470 nan 8.310 nan 0.000 0.440 111 Q N -0.214 119.648 119.800 0.103 0.000 2.226 111 Q HA -0.068 4.278 4.340 0.009 0.000 0.204 111 Q C 1.981 177.934 176.000 -0.079 0.000 0.975 111 Q CA 0.931 56.763 55.803 0.047 0.000 0.866 111 Q CB -0.248 28.499 28.738 0.015 0.000 0.915 111 Q HN 0.449 nan 8.270 nan 0.000 0.440 112 L N 0.580 121.770 121.223 -0.054 0.000 2.253 112 L HA -0.028 4.317 4.340 0.009 0.000 0.205 112 L C 0.355 176.961 176.870 -0.440 0.000 1.078 112 L CA 1.151 55.885 54.840 -0.176 0.000 0.805 112 L CB -0.463 41.650 42.059 0.090 0.000 0.963 112 L HN 0.443 nan 8.230 nan 0.000 0.459 113 H N -0.435 118.694 119.070 0.098 0.000 2.284 113 H HA -0.262 4.299 4.556 0.009 0.000 0.322 113 H C 0.422 175.805 175.328 0.091 0.000 0.973 113 H CA 0.403 56.497 56.048 0.077 0.000 1.076 113 H CB -2.516 27.282 29.762 0.059 0.000 1.596 113 H HN 0.428 nan 8.280 nan 0.000 0.361 114 I N 2.056 122.706 120.570 0.133 0.000 2.826 114 I HA -0.011 4.164 4.170 0.009 0.000 0.295 114 I C 1.097 177.302 176.117 0.147 0.000 1.213 114 I CA 1.549 62.943 61.300 0.157 0.000 1.436 114 I CB 0.552 38.643 38.000 0.152 0.000 1.348 114 I HN 0.736 nan 8.210 nan 0.000 0.570 115 T N 3.604 118.253 114.554 0.158 0.000 2.804 115 T HA 0.567 4.923 4.350 0.009 0.000 0.290 115 T C -2.367 172.404 174.700 0.117 0.000 1.099 115 T CA -1.314 60.856 62.100 0.117 0.000 1.011 115 T CB 1.738 70.676 68.868 0.116 0.000 1.291 115 T HN 0.309 nan 8.240 nan 0.000 0.523 116 P HA 0.232 nan 4.420 nan 0.000 0.245 116 P C 1.242 178.607 177.300 0.109 0.000 1.212 116 P CA 0.234 63.380 63.100 0.076 0.000 0.774 116 P CB -0.246 31.476 31.700 0.036 0.000 0.999 117 G N -1.026 107.843 108.800 0.116 0.000 2.939 117 G HA2 -0.031 3.934 3.960 0.009 0.000 0.210 117 G HA3 -0.031 3.934 3.960 0.009 0.000 0.210 117 G C 0.444 175.433 174.900 0.149 0.000 1.160 117 G CA 0.130 45.300 45.100 0.117 0.000 0.770 117 G HN 0.153 nan 8.290 nan 0.000 0.543 118 T N 1.733 116.404 114.554 0.195 0.000 2.934 118 T HA 0.450 4.805 4.350 0.009 0.000 0.306 118 T C 0.466 175.327 174.700 0.268 0.000 1.042 118 T CA 0.431 62.666 62.100 0.225 0.000 1.145 118 T CB 1.314 70.363 68.868 0.301 0.000 0.982 118 T HN 0.343 nan 8.240 nan 0.000 0.544 119 A N 2.475 125.361 122.820 0.110 0.000 2.299 119 A HA 0.560 4.885 4.320 0.009 0.000 0.332 119 A C 0.844 178.252 177.584 -0.292 0.000 1.131 119 A CA -0.848 51.226 52.037 0.061 0.000 0.844 119 A CB 0.309 19.345 19.000 0.061 0.000 1.251 119 A HN 0.880 nan 8.150 nan 0.000 0.486 120 Y N 0.089 120.061 120.300 -0.547 0.000 2.096 120 Y HA -0.320 4.235 4.550 0.009 0.000 0.278 120 Y C 2.363 178.027 175.900 -0.394 0.000 1.192 120 Y CA 2.952 60.496 58.100 -0.927 0.000 1.143 120 Y CB -0.151 38.002 38.460 -0.511 0.000 0.963 120 Y HN 0.773 nan 8.280 nan 0.000 0.505 121 Q N -0.474 119.098 119.800 -0.379 0.000 2.135 121 Q HA -0.187 4.159 4.340 0.009 0.000 0.204 121 Q C 2.246 178.069 176.000 -0.296 0.000 0.981 121 Q CA 1.989 57.586 55.803 -0.343 0.000 0.856 121 Q CB -0.121 28.543 28.738 -0.125 0.000 0.902 121 Q HN 0.594 nan 8.270 nan 0.000 0.425 122 S N 0.421 115.983 115.700 -0.229 0.000 2.368 122 S HA -0.138 4.338 4.470 0.009 0.000 0.224 122 S C 1.437 175.936 174.600 -0.167 0.000 1.029 122 S CA 1.100 59.204 58.200 -0.159 0.000 0.988 122 S CB -0.530 62.613 63.200 -0.095 0.000 0.838 122 S HN 0.498 nan 8.310 nan 0.000 0.462 123 F N 2.577 122.302 119.950 -0.374 0.000 2.091 123 F HA -0.180 4.352 4.527 0.009 0.000 0.299 123 F C 2.409 178.075 175.800 -0.223 0.000 1.103 123 F CA 2.013 59.868 58.000 -0.241 0.000 1.228 123 F CB -0.433 38.343 39.000 -0.372 0.000 0.984 123 F HN 0.204 nan 8.300 nan 0.000 0.477 124 E N -0.234 119.721 120.200 -0.409 0.000 2.085 124 E HA -0.291 4.064 4.350 0.009 0.000 0.194 124 E C 2.271 178.736 176.600 -0.226 0.000 0.994 124 E CA 1.531 57.750 56.400 -0.301 0.000 0.801 124 E CB -0.265 29.171 29.700 -0.439 0.000 0.743 124 E HN 0.638 nan 8.360 nan 0.000 0.453 125 Q N -0.237 119.423 119.800 -0.234 0.000 2.124 125 Q HA -0.135 4.211 4.340 0.009 0.000 0.202 125 Q C 2.271 178.151 176.000 -0.201 0.000 0.977 125 Q CA 1.453 57.151 55.803 -0.176 0.000 0.850 125 Q CB 0.236 28.892 28.738 -0.138 0.000 0.901 125 Q HN 0.218 nan 8.270 nan 0.000 0.429 126 V N -0.302 119.461 119.914 -0.252 0.000 2.283 126 V HA -0.206 3.919 4.120 0.009 0.000 0.243 126 V C 2.194 178.019 176.094 -0.448 0.000 1.039 126 V CA 1.336 63.465 62.300 -0.285 0.000 1.016 126 V CB -0.407 31.294 31.823 -0.202 0.000 0.650 126 V HN 0.175 nan 8.190 nan 0.000 0.449 127 V N 0.806 120.346 119.914 -0.623 0.000 2.407 127 V HA -0.238 3.888 4.120 0.009 0.000 0.248 127 V C 2.353 178.188 176.094 -0.432 0.000 1.055 127 V CA 1.876 63.709 62.300 -0.778 0.000 1.049 127 V CB -1.016 30.123 31.823 -1.140 0.000 0.662 127 V HN 0.563 nan 8.190 nan 0.000 0.455 128 N N 0.686 119.273 118.700 -0.189 0.000 2.132 128 N HA -0.233 4.512 4.740 0.009 0.000 0.191 128 N C 1.723 177.150 175.510 -0.139 0.000 1.015 128 N CA 1.750 54.769 53.050 -0.052 0.000 0.864 128 N CB -0.356 38.077 38.487 -0.091 0.000 1.006 128 N HN 0.647 nan 8.380 nan 0.000 0.430 129 E N -0.094 119.969 120.200 -0.227 0.000 2.209 129 E HA -0.142 4.213 4.350 0.009 0.000 0.196 129 E C 1.494 177.924 176.600 -0.283 0.000 0.993 129 E CA 0.374 56.644 56.400 -0.217 0.000 0.819 129 E CB -0.060 29.519 29.700 -0.201 0.000 0.745 129 E HN 0.161 nan 8.360 nan 0.000 0.477 130 L N -0.356 120.591 121.223 -0.460 0.000 2.141 130 L HA -0.104 4.242 4.340 0.009 0.000 0.209 130 L C 1.254 177.686 176.870 -0.731 0.000 1.094 130 L CA 1.573 55.999 54.840 -0.689 0.000 0.763 130 L CB -0.267 41.141 42.059 -1.084 0.000 0.908 130 L HN 0.085 nan 8.230 nan 0.000 0.437 131 F N -1.064 118.769 119.950 -0.194 0.000 2.750 131 F HA 0.216 4.749 4.527 0.011 0.000 0.297 131 F C 1.881 177.581 175.800 -0.167 0.000 1.138 131 F CA -0.375 57.508 58.000 -0.194 0.000 1.346 131 F CB -0.544 38.331 39.000 -0.208 0.000 0.965 131 F HN 0.054 nan 8.300 nan 0.000 0.514 132 R N -0.232 120.239 120.500 -0.048 0.000 2.241 132 R HA -0.074 4.272 4.340 0.009 0.000 0.224 132 R C 0.023 176.300 176.300 -0.038 0.000 1.101 132 R CA 1.759 57.828 56.100 -0.050 0.000 0.995 132 R CB -0.314 29.943 30.300 -0.072 0.000 0.870 132 R HN 0.113 nan 8.270 nan 0.000 0.463 133 D N 0.500 120.878 120.400 -0.037 0.000 2.462 133 D HA 0.212 4.857 4.640 0.009 0.000 0.221 133 D C 0.467 176.745 176.300 -0.037 0.000 1.173 133 D CA 0.795 54.776 54.000 -0.032 0.000 0.831 133 D CB 0.992 41.775 40.800 -0.029 0.000 1.001 133 D HN 0.473 nan 8.370 nan 0.000 0.499 134 G N 0.303 109.084 108.800 -0.031 0.000 2.698 134 G HA2 -0.225 3.741 3.960 0.009 0.000 0.225 134 G HA3 -0.225 3.741 3.960 0.009 0.000 0.225 134 G C -0.327 174.489 174.900 -0.139 0.000 1.345 134 G CA -0.651 44.396 45.100 -0.089 0.000 0.871 134 G HN 0.104 nan 8.290 nan 0.000 0.540 135 V N 2.146 121.779 119.914 -0.468 0.000 2.785 135 V HA 0.679 4.805 4.120 0.009 0.000 0.300 135 V C 0.789 176.199 176.094 -1.140 0.000 1.062 135 V CA 0.338 62.120 62.300 -0.864 0.000 1.029 135 V CB 1.245 32.179 31.823 -1.481 0.000 1.024 135 V HN 1.258 nan 8.190 nan 0.000 0.477 136 N N 0.750 118.859 118.700 -0.985 0.000 3.106 136 N HA 0.225 4.971 4.740 0.009 0.000 0.253 136 N C -0.022 175.164 175.510 -0.541 0.000 1.506 136 N CA -0.908 51.586 53.050 -0.926 0.000 0.876 136 N CB 1.084 39.435 38.487 -0.226 0.000 1.452 136 N HN 0.419 nan 8.380 nan 0.000 0.542 137 W N -0.090 121.265 121.300 0.091 0.000 2.381 137 W HA 0.123 4.788 4.660 0.008 0.000 0.301 137 W C 2.439 179.118 176.519 0.266 0.000 1.205 137 W CA 0.949 58.485 57.345 0.317 0.000 1.285 137 W CB -0.448 29.374 29.460 0.603 0.000 1.133 137 W HN 0.821 nan 8.180 nan 0.000 0.521 138 G N 0.506 109.567 108.800 0.435 0.000 2.450 138 G HA2 -0.256 3.709 3.960 0.009 0.000 0.220 138 G HA3 -0.256 3.709 3.960 0.009 0.000 0.220 138 G C 1.491 176.454 174.900 0.104 0.000 1.130 138 G CA 0.884 46.157 45.100 0.289 0.000 0.760 138 G HN 0.225 nan 8.290 nan 0.000 0.557 139 R N -0.519 120.018 120.500 0.061 0.000 2.161 139 R HA 0.276 4.622 4.340 0.009 0.000 0.213 139 R C 2.461 178.816 176.300 0.092 0.000 1.055 139 R CA 0.227 56.285 56.100 -0.070 0.000 0.996 139 R CB -0.145 30.057 30.300 -0.163 0.000 0.901 139 R HN 0.366 nan 8.270 nan 0.000 0.456 140 I N 0.171 120.893 120.570 0.254 0.000 2.315 140 I HA -0.235 3.941 4.170 0.009 0.000 0.248 140 I C 2.050 178.400 176.117 0.388 0.000 1.117 140 I CA 0.970 62.501 61.300 0.385 0.000 1.404 140 I CB -0.180 38.026 38.000 0.343 0.000 1.071 140 I HN -0.049 nan 8.210 nan 0.000 0.419 141 V N 1.286 121.312 119.914 0.187 0.000 2.252 141 V HA -0.356 3.770 4.120 0.009 0.000 0.249 141 V C 2.763 178.647 176.094 -0.351 0.000 1.056 141 V CA 2.233 64.506 62.300 -0.044 0.000 1.022 141 V CB -1.094 30.709 31.823 -0.033 0.000 0.641 141 V HN 0.523 nan 8.190 nan 0.000 0.445 142 A N -0.554 121.899 122.820 -0.612 0.000 1.972 142 A HA -0.242 4.083 4.320 0.009 0.000 0.219 142 A C 2.086 179.526 177.584 -0.240 0.000 1.169 142 A CA 2.056 53.584 52.037 -0.848 0.000 0.635 142 A CB -0.697 17.937 19.000 -0.609 0.000 0.810 142 A HN 0.594 nan 8.150 nan 0.000 0.446 143 F N -0.337 119.477 119.950 -0.228 0.000 2.075 143 F HA -0.111 4.422 4.527 0.010 0.000 0.297 143 F C 1.843 177.601 175.800 -0.070 0.000 1.113 143 F CA 1.555 59.467 58.000 -0.148 0.000 1.218 143 F CB -0.630 38.334 39.000 -0.060 0.000 0.984 143 F HN 0.186 nan 8.300 nan 0.000 0.472 144 F N 0.480 120.192 119.950 -0.397 0.000 2.102 144 F HA -0.159 4.373 4.527 0.008 0.000 0.298 144 F C 3.119 178.602 175.800 -0.528 0.000 1.105 144 F CA 1.884 59.415 58.000 -0.782 0.000 1.239 144 F CB -1.235 37.130 39.000 -1.057 0.000 0.991 144 F HN 0.161 nan 8.300 nan 0.000 0.474 145 S N -0.109 115.532 115.700 -0.100 0.000 2.383 145 S HA -0.275 4.200 4.470 0.009 0.000 0.229 145 S C 2.113 176.854 174.600 0.235 0.000 1.030 145 S CA 1.250 59.590 58.200 0.232 0.000 1.002 145 S CB -0.864 62.503 63.200 0.278 0.000 0.829 145 S HN 0.345 nan 8.310 nan 0.000 0.467 146 F N 2.373 122.312 119.950 -0.018 0.000 2.069 146 F HA 0.041 4.572 4.527 0.007 0.000 0.298 146 F C 2.385 178.192 175.800 0.012 0.000 1.113 146 F CA 1.805 59.804 58.000 -0.002 0.000 1.214 146 F CB -1.168 37.786 39.000 -0.076 0.000 0.978 146 F HN 0.281 nan 8.300 nan 0.000 0.474 147 G N -0.407 108.346 108.800 -0.078 0.000 2.513 147 G HA2 -0.296 3.669 3.960 0.009 0.000 0.219 147 G HA3 -0.296 3.669 3.960 0.009 0.000 0.219 147 G C 1.921 176.807 174.900 -0.024 0.000 1.160 147 G CA 0.916 45.950 45.100 -0.110 0.000 0.767 147 G HN 0.686 nan 8.290 nan 0.000 0.571 148 G N 1.102 109.986 108.800 0.141 0.000 2.446 148 G HA2 0.006 3.972 3.960 0.009 0.000 0.217 148 G HA3 0.006 3.972 3.960 0.009 0.000 0.217 148 G C 2.096 177.032 174.900 0.061 0.000 1.168 148 G CA 1.649 46.867 45.100 0.197 0.000 0.771 148 G HN 0.719 nan 8.290 nan 0.000 0.551 149 A N 0.156 122.994 122.820 0.030 0.000 1.940 149 A HA 0.036 4.362 4.320 0.009 0.000 0.219 149 A C 2.373 179.884 177.584 -0.122 0.000 1.176 149 A CA 1.673 53.694 52.037 -0.026 0.000 0.631 149 A CB -0.421 18.576 19.000 -0.006 0.000 0.814 149 A HN 0.376 nan 8.150 nan 0.000 0.446 150 L N -0.596 120.488 121.223 -0.232 0.000 2.093 150 L HA -0.134 4.211 4.340 0.009 0.000 0.208 150 L C 2.537 179.327 176.870 -0.133 0.000 1.085 150 L CA 1.710 56.417 54.840 -0.221 0.000 0.755 150 L CB -0.653 41.213 42.059 -0.321 0.000 0.904 150 L HN 0.497 nan 8.230 nan 0.000 0.435 151 C N -2.067 117.170 119.300 -0.106 0.000 2.413 151 C HA -0.148 4.318 4.460 0.009 0.000 0.276 151 C C 2.740 177.617 174.990 -0.188 0.000 1.248 151 C CA 0.926 59.882 59.018 -0.103 0.000 1.742 151 C CB -0.769 26.958 27.740 -0.022 0.000 2.017 151 C HN 0.428 nan 8.230 nan 0.000 0.481 152 V N 0.705 120.497 119.914 -0.203 0.000 2.358 152 V HA -0.200 3.925 4.120 0.009 0.000 0.246 152 V C 2.373 178.295 176.094 -0.287 0.000 1.047 152 V CA 1.955 64.032 62.300 -0.371 0.000 1.035 152 V CB -0.666 31.041 31.823 -0.193 0.000 0.658 152 V HN 0.608 nan 8.190 nan 0.000 0.452 153 E N -0.079 120.031 120.200 -0.150 0.000 2.110 153 E HA -0.170 4.186 4.350 0.009 0.000 0.193 153 E C 2.400 178.941 176.600 -0.098 0.000 0.988 153 E CA 1.456 57.801 56.400 -0.092 0.000 0.804 153 E CB -0.216 29.455 29.700 -0.049 0.000 0.745 153 E HN 0.511 nan 8.360 nan 0.000 0.458 154 S N 0.612 116.242 115.700 -0.117 0.000 2.370 154 S HA -0.146 4.330 4.470 0.009 0.000 0.226 154 S C 2.216 176.746 174.600 -0.118 0.000 1.033 154 S CA 1.031 59.171 58.200 -0.101 0.000 1.011 154 S CB -0.168 62.965 63.200 -0.113 0.000 0.852 154 S HN 0.071 nan 8.310 nan 0.000 0.457 155 V N 2.308 122.108 119.914 -0.190 0.000 2.323 155 V HA -0.143 3.983 4.120 0.009 0.000 0.244 155 V C 1.965 177.995 176.094 -0.107 0.000 1.041 155 V CA 1.684 63.869 62.300 -0.191 0.000 1.025 155 V CB -0.756 30.852 31.823 -0.358 0.000 0.656 155 V HN 0.355 nan 8.190 nan 0.000 0.451 156 D N 0.461 120.796 120.400 -0.108 0.000 2.190 156 D HA -0.181 4.465 4.640 0.009 0.000 0.200 156 D C 1.857 178.157 176.300 -0.000 0.000 0.992 156 D CA 1.257 55.256 54.000 -0.001 0.000 0.854 156 D CB -0.227 40.583 40.800 0.017 0.000 0.936 156 D HN 0.456 nan 8.370 nan 0.000 0.462 157 K N 0.622 121.011 120.400 -0.019 0.000 2.437 157 K HA 0.039 4.365 4.320 0.009 0.000 0.198 157 K C -0.113 176.480 176.600 -0.012 0.000 1.024 157 K CA -0.091 56.192 56.287 -0.006 0.000 1.148 157 K CB 0.606 33.104 32.500 -0.002 0.000 0.860 157 K HN -0.132 nan 8.250 nan 0.000 0.515 158 E N -0.106 120.082 120.200 -0.020 0.000 2.476 158 E HA -0.227 4.128 4.350 0.009 0.000 0.251 158 E C -0.280 176.301 176.600 -0.033 0.000 1.130 158 E CA 0.793 57.179 56.400 -0.023 0.000 0.736 158 E CB -1.285 28.408 29.700 -0.012 0.000 1.298 158 E HN 0.318 nan 8.360 nan 0.000 0.400 159 M N -0.162 119.411 119.600 -0.046 0.000 2.869 159 M HA 0.110 4.596 4.480 0.009 0.000 0.353 159 M C 1.362 177.615 176.300 -0.078 0.000 1.224 159 M CA 0.196 55.467 55.300 -0.049 0.000 0.917 159 M CB 0.438 33.016 32.600 -0.037 0.000 1.322 159 M HN 0.024 nan 8.290 nan 0.000 0.516 160 Q N -0.629 119.118 119.800 -0.088 0.000 2.248 160 Q HA -0.170 4.176 4.340 0.009 0.000 0.208 160 Q C 1.984 177.902 176.000 -0.136 0.000 0.984 160 Q CA 1.849 57.581 55.803 -0.119 0.000 0.875 160 Q CB -0.504 28.164 28.738 -0.116 0.000 0.910 160 Q HN 0.695 nan 8.270 nan 0.000 0.433 161 V N -1.401 118.445 119.914 -0.113 0.000 2.380 161 V HA -0.278 3.848 4.120 0.009 0.000 0.251 161 V C 1.978 177.983 176.094 -0.149 0.000 1.063 161 V CA 1.676 63.904 62.300 -0.120 0.000 1.055 161 V CB -0.931 30.840 31.823 -0.087 0.000 0.657 161 V HN 0.329 nan 8.190 nan 0.000 0.455 162 L N -0.186 120.948 121.223 -0.147 0.000 2.187 162 L HA -0.127 4.218 4.340 0.009 0.000 0.213 162 L C 2.708 179.438 176.870 -0.233 0.000 1.100 162 L CA 1.328 56.047 54.840 -0.201 0.000 0.765 162 L CB -0.748 41.214 42.059 -0.162 0.000 0.904 162 L HN 0.286 nan 8.230 nan 0.000 0.437 163 V N 0.152 119.952 119.914 -0.190 0.000 2.469 163 V HA -0.290 3.836 4.120 0.009 0.000 0.251 163 V C 2.589 178.619 176.094 -0.107 0.000 1.064 163 V CA 2.192 64.398 62.300 -0.156 0.000 1.066 163 V CB -0.423 31.297 31.823 -0.172 0.000 0.667 163 V HN 0.658 nan 8.190 nan 0.000 0.461 164 S N -0.522 115.086 115.700 -0.153 0.000 2.446 164 S HA -0.101 4.375 4.470 0.009 0.000 0.225 164 S C 1.993 176.513 174.600 -0.133 0.000 1.016 164 S CA 0.699 58.888 58.200 -0.020 0.000 0.943 164 S CB -0.291 62.871 63.200 -0.064 0.000 0.786 164 S HN 0.556 nan 8.310 nan 0.000 0.508 165 R N 1.261 121.573 120.500 -0.314 0.000 2.070 165 R HA 0.078 4.423 4.340 0.009 0.000 0.233 165 R C 2.165 177.882 176.300 -0.971 0.000 1.137 165 R CA 1.736 57.461 56.100 -0.625 0.000 0.945 165 R CB -0.507 29.374 30.300 -0.697 0.000 0.845 165 R HN 0.454 nan 8.270 nan 0.000 0.430 166 I N 0.747 120.862 120.570 -0.758 0.000 2.264 166 I HA -0.265 3.911 4.170 0.009 0.000 0.248 166 I C 2.519 178.454 176.117 -0.304 0.000 1.111 166 I CA 1.270 62.216 61.300 -0.590 0.000 1.382 166 I CB -0.346 37.482 38.000 -0.287 0.000 1.060 166 I HN 0.317 nan 8.210 nan 0.000 0.418 167 A N -0.166 122.564 122.820 -0.151 0.000 1.933 167 A HA -0.197 4.129 4.320 0.009 0.000 0.218 167 A C 2.490 180.056 177.584 -0.031 0.000 1.175 167 A CA 2.174 54.195 52.037 -0.027 0.000 0.628 167 A CB -0.646 18.416 19.000 0.104 0.000 0.814 167 A HN 0.373 nan 8.150 nan 0.000 0.444 168 S N -1.337 114.302 115.700 -0.100 0.000 2.355 168 S HA -0.148 4.328 4.470 0.009 0.000 0.222 168 S C 1.643 176.305 174.600 0.103 0.000 1.031 168 S CA 1.157 59.340 58.200 -0.029 0.000 0.993 168 S CB -0.429 62.721 63.200 -0.083 0.000 0.859 168 S HN 0.781 nan 8.310 nan 0.000 0.453 169 W N 1.679 122.901 121.300 -0.128 0.000 2.338 169 W HA 0.015 4.680 4.660 0.008 0.000 0.304 169 W C 2.267 178.864 176.519 0.131 0.000 1.212 169 W CA 0.448 57.720 57.345 -0.121 0.000 1.264 169 W CB -1.251 27.846 29.460 -0.604 0.000 1.142 169 W HN 0.343 nan 8.180 nan 0.000 0.512 170 M N -0.493 119.282 119.600 0.292 0.000 2.175 170 M HA -0.109 4.377 4.480 0.009 0.000 0.264 170 M C 2.305 178.907 176.300 0.502 0.000 1.063 170 M CA 1.914 57.510 55.300 0.493 0.000 1.119 170 M CB -0.549 32.111 32.600 0.099 0.000 1.377 170 M HN -0.055 nan 8.290 nan 0.000 0.415 171 A N -0.401 122.586 122.820 0.280 0.000 1.897 171 A HA -0.108 4.218 4.320 0.009 0.000 0.215 171 A C 2.119 179.826 177.584 0.206 0.000 1.181 171 A CA 1.932 54.101 52.037 0.219 0.000 0.620 171 A CB -1.035 18.040 19.000 0.124 0.000 0.821 171 A HN 0.406 nan 8.150 nan 0.000 0.443 172 T N -1.339 113.322 114.554 0.179 0.000 2.652 172 T HA -0.211 4.145 4.350 0.009 0.000 0.267 172 T C 1.826 176.641 174.700 0.191 0.000 1.039 172 T CA 1.932 64.079 62.100 0.080 0.000 1.153 172 T CB -0.453 68.317 68.868 -0.163 0.000 0.863 172 T HN 0.555 nan 8.240 nan 0.000 0.428 173 Y N 1.470 121.972 120.300 0.337 0.000 2.163 173 Y HA -0.040 4.516 4.550 0.011 0.000 0.288 173 Y C 2.159 178.091 175.900 0.054 0.000 1.136 173 Y CA 0.766 59.086 58.100 0.366 0.000 1.147 173 Y CB -0.645 38.185 38.460 0.618 0.000 0.987 173 Y HN 0.086 nan 8.280 nan 0.000 0.509 174 L N 1.034 122.441 121.223 0.307 0.000 1.971 174 L HA -0.301 4.044 4.340 0.009 0.000 0.215 174 L C 1.747 178.640 176.870 0.038 0.000 1.072 174 L CA 2.553 57.451 54.840 0.096 0.000 0.758 174 L CB -1.403 40.811 42.059 0.258 0.000 0.889 174 L HN 0.316 nan 8.230 nan 0.000 0.433 175 N N -1.142 117.600 118.700 0.069 0.000 2.289 175 N HA -0.193 4.553 4.740 0.009 0.000 0.184 175 N C 1.289 176.749 175.510 -0.082 0.000 1.016 175 N CA 1.004 54.066 53.050 0.021 0.000 0.872 175 N CB -0.035 38.471 38.487 0.033 0.000 0.973 175 N HN 0.568 nan 8.380 nan 0.000 0.433 176 D N -0.183 120.107 120.400 -0.184 0.000 2.232 176 D HA -0.053 4.593 4.640 0.009 0.000 0.220 176 D C 1.505 177.523 176.300 -0.470 0.000 0.982 176 D CA 1.230 55.010 54.000 -0.366 0.000 0.892 176 D CB -0.021 40.490 40.800 -0.481 0.000 1.040 176 D HN 0.225 nan 8.370 nan 0.000 0.463 177 H N -0.587 118.251 119.070 -0.386 0.000 2.595 177 H HA 0.243 4.805 4.556 0.010 0.000 0.265 177 H C 1.760 176.839 175.328 -0.416 0.000 0.953 177 H CA 0.396 56.165 56.048 -0.466 0.000 1.197 177 H CB 0.997 30.277 29.762 -0.804 0.000 1.438 177 H HN 0.217 nan 8.280 nan 0.000 0.531 178 L N -0.184 120.895 121.223 -0.241 0.000 2.388 178 L HA 0.071 4.417 4.340 0.009 0.000 0.209 178 L C 2.432 179.230 176.870 -0.119 0.000 1.061 178 L CA 0.265 54.952 54.840 -0.255 0.000 0.834 178 L CB 0.039 41.892 42.059 -0.343 0.000 1.029 178 L HN 0.002 nan 8.230 nan 0.000 0.473 179 E N 1.414 121.573 120.200 -0.069 0.000 2.097 179 E HA -0.188 4.167 4.350 0.009 0.000 0.196 179 E C -0.721 175.845 176.600 -0.058 0.000 1.000 179 E CA 1.800 58.181 56.400 -0.033 0.000 0.804 179 E CB -1.022 28.684 29.700 0.010 0.000 0.740 179 E HN 0.227 nan 8.360 nan 0.000 0.454 180 P HA -0.172 nan 4.420 nan 0.000 0.216 180 P C 0.956 178.227 177.300 -0.048 0.000 1.153 180 P CA 1.636 64.702 63.100 -0.056 0.000 0.858 180 P CB -0.380 31.289 31.700 -0.052 0.000 0.789 181 W N -0.111 121.048 121.300 -0.234 0.000 2.453 181 W HA 0.030 4.696 4.660 0.010 0.000 0.289 181 W C 2.101 178.426 176.519 -0.323 0.000 1.215 181 W CA 0.609 57.792 57.345 -0.270 0.000 1.297 181 W CB -0.665 28.596 29.460 -0.332 0.000 1.113 181 W HN -0.251 nan 8.180 nan 0.000 0.551 182 I N 0.733 121.255 120.570 -0.081 0.000 2.226 182 I HA -0.340 3.835 4.170 0.009 0.000 0.245 182 I C 2.538 178.474 176.117 -0.302 0.000 1.100 182 I CA 1.329 62.465 61.300 -0.273 0.000 1.374 182 I CB -0.443 37.363 38.000 -0.323 0.000 1.057 182 I HN -0.012 nan 8.210 nan 0.000 0.413 183 Q N -0.061 119.612 119.800 -0.213 0.000 2.167 183 Q HA -0.242 4.104 4.340 0.009 0.000 0.202 183 Q C 1.992 177.872 176.000 -0.201 0.000 0.970 183 Q CA 1.310 57.020 55.803 -0.155 0.000 0.855 183 Q CB -0.234 28.448 28.738 -0.093 0.000 0.911 183 Q HN 0.521 nan 8.270 nan 0.000 0.438 184 E N 0.680 120.697 120.200 -0.306 0.000 2.285 184 E HA -0.042 4.313 4.350 0.009 0.000 0.194 184 E C 0.730 177.083 176.600 -0.412 0.000 0.997 184 E CA 0.663 56.869 56.400 -0.324 0.000 0.845 184 E CB 0.193 29.687 29.700 -0.344 0.000 0.782 184 E HN 0.229 nan 8.360 nan 0.000 0.491 185 N N -0.656 117.695 118.700 -0.582 0.000 2.275 185 N HA 0.170 4.916 4.740 0.009 0.000 0.236 185 N C 0.114 175.544 175.510 -0.135 0.000 1.154 185 N CA 0.569 53.306 53.050 -0.521 0.000 0.866 185 N CB 1.597 39.421 38.487 -1.105 0.000 1.093 185 N HN 0.262 nan 8.380 nan 0.000 0.515 186 G N 0.260 109.011 108.800 -0.082 0.000 2.183 186 G HA2 -0.059 3.907 3.960 0.009 0.000 0.168 186 G HA3 -0.059 3.907 3.960 0.009 0.000 0.168 186 G C 0.450 175.385 174.900 0.058 0.000 1.008 186 G CA -0.007 45.101 45.100 0.014 0.000 0.677 186 G HN 0.647 nan 8.290 nan 0.000 0.498 187 G N -1.394 107.426 108.800 0.034 0.000 2.796 187 G HA2 -0.158 3.808 3.960 0.009 0.000 0.226 187 G HA3 -0.158 3.808 3.960 0.009 0.000 0.226 187 G C 0.687 175.645 174.900 0.096 0.000 1.381 187 G CA 0.439 45.546 45.100 0.012 0.000 0.867 187 G HN 0.953 nan 8.290 nan 0.000 0.552 188 W N -0.293 121.138 121.300 0.219 0.000 2.465 188 W HA 0.069 4.734 4.660 0.008 0.000 0.268 188 W C 2.307 178.902 176.519 0.126 0.000 1.242 188 W CA 0.780 58.236 57.345 0.185 0.000 1.248 188 W CB -0.043 29.489 29.460 0.121 0.000 1.118 188 W HN 0.605 nan 8.180 nan 0.000 0.587 189 D N -0.234 120.331 120.400 0.274 0.000 2.133 189 D HA -0.200 4.446 4.640 0.009 0.000 0.192 189 D C 2.011 178.354 176.300 0.072 0.000 1.001 189 D CA 2.352 56.438 54.000 0.143 0.000 0.844 189 D CB -0.876 39.985 40.800 0.101 0.000 0.944 189 D HN 0.082 nan 8.370 nan 0.000 0.447 190 T N -0.001 114.583 114.554 0.050 0.000 2.904 190 T HA -0.093 4.262 4.350 0.009 0.000 0.267 190 T C 1.687 176.240 174.700 -0.245 0.000 1.059 190 T CA 0.400 62.475 62.100 -0.042 0.000 1.137 190 T CB -0.357 68.558 68.868 0.078 0.000 0.879 190 T HN 0.143 nan 8.240 nan 0.000 0.467 191 F N 2.034 121.697 119.950 -0.477 0.000 2.134 191 F HA -0.075 4.457 4.527 0.008 0.000 0.299 191 F C 2.110 177.843 175.800 -0.112 0.000 1.097 191 F CA 0.705 58.316 58.000 -0.648 0.000 1.264 191 F CB -0.521 38.206 39.000 -0.456 0.000 1.001 191 F HN -0.094 nan 8.300 nan 0.000 0.479 192 V N 0.728 120.608 119.914 -0.057 0.000 2.307 192 V HA -0.274 3.851 4.120 0.009 0.000 0.245 192 V C 2.081 178.098 176.094 -0.128 0.000 1.045 192 V CA 2.145 64.398 62.300 -0.078 0.000 1.024 192 V CB -0.760 31.095 31.823 0.052 0.000 0.651 192 V HN 0.265 nan 8.190 nan 0.000 0.449 193 D N 0.227 120.564 120.400 -0.106 0.000 2.172 193 D HA -0.179 4.467 4.640 0.009 0.000 0.196 193 D C 1.995 178.187 176.300 -0.180 0.000 0.999 193 D CA 1.447 55.379 54.000 -0.112 0.000 0.856 193 D CB -0.135 40.618 40.800 -0.078 0.000 0.934 193 D HN 0.371 nan 8.370 nan 0.000 0.453 194 L N -1.566 119.484 121.223 -0.288 0.000 2.298 194 L HA -0.012 4.334 4.340 0.009 0.000 0.209 194 L C 1.839 178.349 176.870 -0.600 0.000 1.084 194 L CA 0.523 55.110 54.840 -0.421 0.000 0.816 194 L CB -0.052 41.687 42.059 -0.533 0.000 0.967 194 L HN 0.020 nan 8.230 nan 0.000 0.460 195 Y N -0.187 119.818 120.300 -0.491 0.000 2.506 195 Y HA 0.268 4.823 4.550 0.007 0.000 0.287 195 Y C 1.995 177.718 175.900 -0.295 0.000 1.147 195 Y CA 0.033 57.858 58.100 -0.460 0.000 1.241 195 Y CB -0.507 37.449 38.460 -0.840 0.000 1.279 195 Y HN -0.000 nan 8.280 nan 0.000 0.527 196 G N 0.000 108.724 108.800 -0.126 0.000 5.446 196 G HA2 0.000 3.966 3.960 0.009 0.000 0.244 196 G HA3 0.000 3.966 3.960 0.009 0.000 0.244 196 G CA 0.000 45.057 45.100 -0.072 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925