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 4vhb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDQQTINII KATVPVLKEH GVTITTTFYK NLFAKHPEVR PLFXXXXXXX DATA SEQUENCE XEQPKALAMT VLAAAQNIEN LPAILPAVKK IAVKHCQAGV AAAHYPIVGQ DATA SEQUENCE ELLGAIKEVL GDAATDDILD AWGKAYGVIA DVFIQVEADL YAQAVE 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 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 L N 3.539 124.741 121.223 -0.036 0.000 2.305 2 L HA 0.581 4.920 4.340 -0.001 0.000 0.281 2 L C -0.024 176.820 176.870 -0.042 0.000 1.085 2 L CA -0.399 54.414 54.840 -0.045 0.000 0.813 2 L CB 1.049 43.072 42.059 -0.060 0.000 1.157 2 L HN 0.904 nan 8.230 nan 0.000 0.436 3 D N 2.721 123.097 120.400 -0.041 0.000 2.383 3 D HA 0.002 4.641 4.640 -0.001 0.000 0.248 3 D C 0.503 176.777 176.300 -0.044 0.000 1.170 3 D CA -0.340 53.638 54.000 -0.036 0.000 0.977 3 D CB 0.559 41.342 40.800 -0.029 0.000 1.120 3 D HN 0.616 nan 8.370 nan 0.000 0.481 4 Q N -0.655 119.123 119.800 -0.036 0.000 2.079 4 Q HA -0.251 4.089 4.340 -0.001 0.000 0.200 4 Q C 1.741 177.715 176.000 -0.042 0.000 0.974 4 Q CA 1.377 57.158 55.803 -0.038 0.000 0.840 4 Q CB -0.045 28.677 28.738 -0.028 0.000 0.898 4 Q HN 0.501 nan 8.270 nan 0.000 0.430 5 Q N 0.104 119.882 119.800 -0.036 0.000 2.181 5 Q HA -0.124 4.215 4.340 -0.001 0.000 0.205 5 Q C 1.670 177.636 176.000 -0.056 0.000 0.980 5 Q CA 2.323 58.104 55.803 -0.036 0.000 0.862 5 Q CB -0.423 28.300 28.738 -0.025 0.000 0.905 5 Q HN 0.391 nan 8.270 nan 0.000 0.429 6 T N 0.241 114.753 114.554 -0.071 0.000 2.732 6 T HA 0.013 4.362 4.350 -0.001 0.000 0.261 6 T C 1.719 176.329 174.700 -0.150 0.000 1.040 6 T CA 1.199 63.233 62.100 -0.111 0.000 1.145 6 T CB -0.190 68.618 68.868 -0.100 0.000 0.866 6 T HN 0.259 nan 8.240 nan 0.000 0.427 7 I N 1.742 122.242 120.570 -0.117 0.000 2.264 7 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 7 I C 2.356 178.407 176.117 -0.110 0.000 1.111 7 I CA 1.317 62.543 61.300 -0.123 0.000 1.382 7 I CB -0.625 37.325 38.000 -0.084 0.000 1.060 7 I HN 0.381 nan 8.210 nan 0.000 0.418 8 N N 1.062 119.715 118.700 -0.078 0.000 2.084 8 N HA -0.176 4.564 4.740 -0.001 0.000 0.190 8 N C 2.007 177.482 175.510 -0.059 0.000 1.030 8 N CA 1.239 54.257 53.050 -0.054 0.000 0.849 8 N CB -0.101 38.365 38.487 -0.035 0.000 1.012 8 N HN 0.235 nan 8.380 nan 0.000 0.423 9 I N 1.236 121.758 120.570 -0.081 0.000 2.264 9 I HA -0.252 3.918 4.170 -0.001 0.000 0.248 9 I C 2.002 178.052 176.117 -0.113 0.000 1.111 9 I CA 0.721 61.980 61.300 -0.068 0.000 1.382 9 I CB -0.125 37.832 38.000 -0.071 0.000 1.060 9 I HN 0.172 nan 8.210 nan 0.000 0.418 10 I N 0.595 120.998 120.570 -0.280 0.000 2.142 10 I HA -0.262 3.908 4.170 -0.001 0.000 0.240 10 I C 2.486 178.541 176.117 -0.103 0.000 1.078 10 I CA 1.622 62.655 61.300 -0.445 0.000 1.343 10 I CB -1.304 36.336 38.000 -0.601 0.000 1.046 10 I HN 0.237 nan 8.210 nan 0.000 0.405 11 K N 0.808 121.164 120.400 -0.073 0.000 2.063 11 K HA -0.144 4.176 4.320 -0.001 0.000 0.208 11 K C 2.131 178.758 176.600 0.045 0.000 1.048 11 K CA 1.660 57.945 56.287 -0.003 0.000 0.928 11 K CB -0.322 32.168 32.500 -0.017 0.000 0.713 11 K HN 0.334 nan 8.250 nan 0.000 0.442 12 A N 1.107 123.952 122.820 0.041 0.000 1.898 12 A HA -0.127 4.193 4.320 -0.001 0.000 0.216 12 A C 2.245 179.896 177.584 0.112 0.000 1.181 12 A CA 2.256 54.332 52.037 0.065 0.000 0.620 12 A CB -0.701 18.328 19.000 0.049 0.000 0.819 12 A HN 0.502 nan 8.150 nan 0.000 0.442 13 T N -2.507 112.154 114.554 0.179 0.000 3.051 13 T HA 0.042 4.392 4.350 -0.001 0.000 0.255 13 T C 1.632 176.510 174.700 0.297 0.000 1.085 13 T CA 0.934 63.188 62.100 0.256 0.000 1.109 13 T CB -0.645 68.455 68.868 0.387 0.000 0.921 13 T HN 0.181 nan 8.240 nan 0.000 0.488 14 V N 2.057 122.203 119.914 0.387 0.000 2.324 14 V HA -0.105 4.014 4.120 -0.001 0.000 0.250 14 V C -0.164 176.031 176.094 0.167 0.000 1.060 14 V CA 1.534 64.044 62.300 0.350 0.000 1.042 14 V CB -2.332 29.677 31.823 0.309 0.000 0.650 14 V HN 0.383 nan 8.190 nan 0.000 0.450 15 P HA -0.079 nan 4.420 nan 0.000 0.216 15 P C 1.927 179.280 177.300 0.089 0.000 1.150 15 P CA 1.273 64.428 63.100 0.093 0.000 0.837 15 P CB -0.168 31.578 31.700 0.078 0.000 0.786 16 V N -0.501 119.475 119.914 0.103 0.000 2.307 16 V HA -0.206 3.914 4.120 -0.001 0.000 0.245 16 V C 2.483 178.654 176.094 0.128 0.000 1.045 16 V CA 1.537 63.908 62.300 0.117 0.000 1.024 16 V CB -1.357 30.522 31.823 0.093 0.000 0.651 16 V HN 0.053 nan 8.190 nan 0.000 0.449 17 L N -0.383 120.862 121.223 0.037 0.000 2.046 17 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 17 L C 2.628 179.512 176.870 0.023 0.000 1.077 17 L CA 1.784 56.599 54.840 -0.041 0.000 0.747 17 L CB -0.668 41.250 42.059 -0.235 0.000 0.896 17 L HN 0.288 nan 8.230 nan 0.000 0.432 18 K N -0.109 120.310 120.400 0.032 0.000 2.097 18 K HA -0.191 4.128 4.320 -0.001 0.000 0.206 18 K C 2.030 178.646 176.600 0.026 0.000 1.049 18 K CA 1.238 57.543 56.287 0.030 0.000 0.933 18 K CB -0.070 32.454 32.500 0.040 0.000 0.717 18 K HN 0.325 nan 8.250 nan 0.000 0.442 19 E N -0.030 120.191 120.200 0.035 0.000 2.118 19 E HA -0.168 4.182 4.350 -0.001 0.000 0.195 19 E C 1.273 177.795 176.600 -0.129 0.000 0.992 19 E CA 0.948 57.324 56.400 -0.041 0.000 0.804 19 E CB 0.023 29.690 29.700 -0.055 0.000 0.741 19 E HN 0.468 nan 8.360 nan 0.000 0.458 20 H N -0.752 118.304 119.070 -0.024 0.000 2.538 20 H HA 0.093 4.649 4.556 -0.001 0.000 0.286 20 H C 1.780 177.090 175.328 -0.029 0.000 1.035 20 H CA 0.311 56.342 56.048 -0.027 0.000 1.169 20 H CB 0.278 30.016 29.762 -0.040 0.000 1.417 20 H HN 0.230 nan 8.280 nan 0.000 0.567 21 G N 1.031 109.859 108.800 0.047 0.000 2.624 21 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.221 21 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.221 21 G C 1.801 176.723 174.900 0.037 0.000 1.169 21 G CA 1.262 46.378 45.100 0.027 0.000 0.771 21 G HN 0.389 nan 8.290 nan 0.000 0.598 22 V N 0.625 120.558 119.914 0.032 0.000 2.392 22 V HA -0.168 3.952 4.120 -0.001 0.000 0.249 22 V C 3.025 179.151 176.094 0.054 0.000 1.059 22 V CA 3.022 65.346 62.300 0.040 0.000 1.051 22 V CB -0.632 31.204 31.823 0.023 0.000 0.658 22 V HN 0.483 nan 8.190 nan 0.000 0.455 23 T N 0.341 114.930 114.554 0.058 0.000 2.770 23 T HA -0.023 4.327 4.350 -0.001 0.000 0.263 23 T C 1.759 176.489 174.700 0.049 0.000 1.039 23 T CA 1.830 63.966 62.100 0.061 0.000 1.142 23 T CB -0.214 68.708 68.868 0.090 0.000 0.868 23 T HN 0.455 nan 8.240 nan 0.000 0.435 24 I N 1.268 121.859 120.570 0.034 0.000 2.179 24 I HA -0.190 3.980 4.170 -0.001 0.000 0.242 24 I C 2.757 178.905 176.117 0.053 0.000 1.088 24 I CA 1.155 62.456 61.300 0.002 0.000 1.357 24 I CB -0.835 37.129 38.000 -0.060 0.000 1.051 24 I HN 0.232 nan 8.210 nan 0.000 0.409 25 T N 0.330 114.930 114.554 0.077 0.000 2.684 25 T HA -0.205 4.145 4.350 -0.001 0.000 0.267 25 T C 1.957 176.822 174.700 0.274 0.000 1.036 25 T CA 2.371 64.579 62.100 0.180 0.000 1.148 25 T CB -0.511 68.466 68.868 0.181 0.000 0.863 25 T HN 0.587 nan 8.240 nan 0.000 0.436 26 T N -0.124 114.535 114.554 0.174 0.000 2.857 26 T HA -0.075 4.274 4.350 -0.001 0.000 0.266 26 T C 2.113 176.870 174.700 0.096 0.000 1.048 26 T CA 1.532 63.719 62.100 0.146 0.000 1.139 26 T CB -0.885 68.034 68.868 0.085 0.000 0.874 26 T HN 0.280 nan 8.240 nan 0.000 0.455 27 T N 1.513 116.107 114.554 0.067 0.000 2.777 27 T HA 0.075 4.425 4.350 -0.001 0.000 0.266 27 T C 1.320 176.010 174.700 -0.017 0.000 1.040 27 T CA 1.099 63.209 62.100 0.018 0.000 1.141 27 T CB -0.589 68.285 68.868 0.010 0.000 0.868 27 T HN 0.416 nan 8.240 nan 0.000 0.444 28 F N 1.180 121.049 119.950 -0.134 0.000 2.065 28 F HA -0.194 4.333 4.527 -0.001 0.000 0.298 28 F C 1.977 177.573 175.800 -0.340 0.000 1.112 28 F CA 1.284 59.127 58.000 -0.261 0.000 1.212 28 F CB -0.611 38.175 39.000 -0.357 0.000 0.975 28 F HN 0.141 nan 8.300 nan 0.000 0.476 29 Y N 0.577 120.617 120.300 -0.433 0.000 2.242 29 Y HA -0.140 4.409 4.550 -0.001 0.000 0.291 29 Y C 2.603 178.195 175.900 -0.513 0.000 1.137 29 Y CA 1.881 59.578 58.100 -0.671 0.000 1.181 29 Y CB -0.762 37.549 38.460 -0.247 0.000 0.989 29 Y HN 0.109 nan 8.280 nan 0.000 0.527 30 K N 0.287 120.626 120.400 -0.101 0.000 2.002 30 K HA -0.204 4.116 4.320 -0.001 0.000 0.209 30 K C 1.699 178.209 176.600 -0.150 0.000 1.048 30 K CA 1.879 58.133 56.287 -0.055 0.000 0.930 30 K CB -0.123 32.363 32.500 -0.022 0.000 0.714 30 K HN 0.199 nan 8.250 nan 0.000 0.438 31 N N 1.122 119.688 118.700 -0.224 0.000 2.166 31 N HA -0.165 4.575 4.740 -0.001 0.000 0.186 31 N C 1.722 177.061 175.510 -0.285 0.000 1.019 31 N CA 0.918 53.840 53.050 -0.214 0.000 0.856 31 N CB -0.425 37.956 38.487 -0.178 0.000 0.993 31 N HN 0.164 nan 8.380 nan 0.000 0.426 32 L N 0.229 121.108 121.223 -0.572 0.000 1.989 32 L HA -0.083 4.257 4.340 -0.001 0.000 0.211 32 L C 1.705 178.374 176.870 -0.334 0.000 1.071 32 L CA 1.667 56.145 54.840 -0.604 0.000 0.749 32 L CB -0.770 40.506 42.059 -1.304 0.000 0.890 32 L HN -0.046 nan 8.230 nan 0.000 0.431 33 F N -0.269 119.564 119.950 -0.195 0.000 2.259 33 F HA 0.057 4.583 4.527 -0.001 0.000 0.298 33 F C 2.448 178.186 175.800 -0.103 0.000 1.088 33 F CA 0.662 58.581 58.000 -0.134 0.000 1.358 33 F CB -1.499 37.410 39.000 -0.152 0.000 1.040 33 F HN 0.212 nan 8.300 nan 0.000 0.505 34 A N 0.106 122.950 122.820 0.040 0.000 1.874 34 A HA -0.124 4.196 4.320 -0.001 0.000 0.214 34 A C 2.216 179.745 177.584 -0.091 0.000 1.189 34 A CA 1.189 53.215 52.037 -0.019 0.000 0.615 34 A CB -0.470 18.505 19.000 -0.041 0.000 0.830 34 A HN 0.274 nan 8.150 nan 0.000 0.443 35 K N -0.881 119.407 120.400 -0.186 0.000 2.217 35 K HA -0.026 4.293 4.320 -0.001 0.000 0.202 35 K C -0.156 176.018 176.600 -0.709 0.000 1.051 35 K CA 0.902 56.929 56.287 -0.433 0.000 0.952 35 K CB -0.000 32.180 32.500 -0.533 0.000 0.736 35 K HN 0.568 nan 8.250 nan 0.000 0.453 36 H N -0.568 118.497 119.070 -0.008 0.000 2.379 36 H HA 0.163 4.719 4.556 -0.001 0.000 0.229 36 H C -2.279 173.100 175.328 0.084 0.000 1.423 36 H CA -1.813 54.253 56.048 0.030 0.000 1.375 36 H CB 1.013 30.783 29.762 0.014 0.000 1.592 36 H HN -0.002 nan 8.280 nan 0.000 0.507 37 P HA -0.201 nan 4.420 nan 0.000 0.220 37 P C 1.788 179.165 177.300 0.128 0.000 1.144 37 P CA 1.098 64.264 63.100 0.110 0.000 0.800 37 P CB 0.365 32.092 31.700 0.045 0.000 0.772 38 E N 0.415 120.701 120.200 0.143 0.000 2.267 38 E HA -0.131 4.219 4.350 -0.001 0.000 0.197 38 E C 1.570 178.271 176.600 0.169 0.000 0.998 38 E CA 1.655 58.138 56.400 0.139 0.000 0.830 38 E CB -1.191 28.594 29.700 0.141 0.000 0.751 38 E HN 0.312 nan 8.360 nan 0.000 0.491 39 V N -1.889 118.159 119.914 0.224 0.000 3.506 39 V HA 0.164 4.283 4.120 -0.001 0.000 0.263 39 V C 2.263 178.574 176.094 0.363 0.000 1.203 39 V CA 0.284 62.736 62.300 0.252 0.000 1.133 39 V CB -0.458 31.511 31.823 0.244 0.000 0.802 39 V HN -0.050 nan 8.190 nan 0.000 0.459 40 R N 1.405 122.060 120.500 0.258 0.000 2.133 40 R HA -0.138 4.202 4.340 -0.001 0.000 0.245 40 R C 0.040 176.408 176.300 0.114 0.000 1.137 40 R CA 2.558 58.702 56.100 0.073 0.000 0.947 40 R CB -2.141 28.096 30.300 -0.104 0.000 0.865 40 R HN 0.497 nan 8.270 nan 0.000 0.437 41 P HA -0.149 nan 4.420 nan 0.000 0.218 41 P C 1.116 178.468 177.300 0.087 0.000 1.148 41 P CA 1.221 64.362 63.100 0.068 0.000 0.822 41 P CB -0.084 31.648 31.700 0.054 0.000 0.784 42 L N -3.189 118.098 121.223 0.107 0.000 2.201 42 L HA -0.067 4.273 4.340 -0.001 0.000 0.212 42 L C 1.140 177.949 176.870 -0.102 0.000 1.105 42 L CA 0.748 55.560 54.840 -0.047 0.000 0.775 42 L CB -0.501 41.432 42.059 -0.211 0.000 0.913 42 L HN -0.059 nan 8.230 nan 0.000 0.440 53 Q N 1.119 120.881 119.800 -0.063 0.000 2.377 53 Q HA 0.509 4.849 4.340 -0.001 0.000 0.271 53 Q C -2.341 173.568 176.000 -0.152 0.000 1.077 53 Q CA -1.950 53.785 55.803 -0.112 0.000 0.820 53 Q CB 1.535 30.197 28.738 -0.127 0.000 1.347 53 Q HN 0.258 nan 8.270 nan 0.000 0.444 54 P HA 0.284 nan 4.420 nan 0.000 0.274 54 P C -0.205 176.773 177.300 -0.538 0.000 1.231 54 P CA -0.243 62.724 63.100 -0.221 0.000 0.790 54 P CB 1.240 32.926 31.700 -0.022 0.000 0.951 55 K N 0.116 120.424 120.400 -0.154 0.000 2.589 55 K HA 0.215 4.535 4.320 -0.001 0.000 0.218 55 K C 1.288 178.040 176.600 0.255 0.000 1.468 55 K CA 0.187 56.488 56.287 0.025 0.000 1.002 55 K CB 0.267 32.780 32.500 0.021 0.000 1.200 55 K HN 0.468 nan 8.250 nan 0.000 0.614 56 A N 1.892 124.859 122.820 0.246 0.000 2.178 56 A HA 0.052 4.372 4.320 -0.001 0.000 0.211 56 A C 1.858 179.542 177.584 0.167 0.000 1.157 56 A CA 0.171 52.321 52.037 0.187 0.000 0.780 56 A CB -0.112 18.962 19.000 0.124 0.000 0.828 56 A HN 0.126 nan 8.150 nan 0.000 0.476 57 L N 0.337 121.700 121.223 0.234 0.000 1.951 57 L HA -0.247 4.092 4.340 -0.001 0.000 0.222 57 L C 2.569 179.339 176.870 -0.167 0.000 1.078 57 L CA 2.832 57.676 54.840 0.007 0.000 0.778 57 L CB -1.394 40.586 42.059 -0.132 0.000 0.893 57 L HN 0.392 nan 8.230 nan 0.000 0.436 58 A N -0.435 122.209 122.820 -0.294 0.000 1.902 58 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 58 A C 2.129 179.642 177.584 -0.117 0.000 1.181 58 A CA 2.050 53.897 52.037 -0.316 0.000 0.623 58 A CB -0.416 18.381 19.000 -0.338 0.000 0.818 58 A HN 0.590 nan 8.150 nan 0.000 0.443 59 M N -0.439 119.142 119.600 -0.032 0.000 2.229 59 M HA -0.069 4.411 4.480 -0.001 0.000 0.264 59 M C 2.073 178.395 176.300 0.037 0.000 1.063 59 M CA 1.758 57.065 55.300 0.012 0.000 1.114 59 M CB -1.906 30.716 32.600 0.037 0.000 1.387 59 M HN 0.413 nan 8.290 nan 0.000 0.420 60 T N 0.815 115.395 114.554 0.043 0.000 2.821 60 T HA -0.049 4.301 4.350 -0.001 0.000 0.267 60 T C 2.105 176.865 174.700 0.101 0.000 1.046 60 T CA 1.061 63.208 62.100 0.079 0.000 1.139 60 T CB -0.242 68.680 68.868 0.090 0.000 0.871 60 T HN 0.132 nan 8.240 nan 0.000 0.454 61 V N 1.656 121.611 119.914 0.069 0.000 2.343 61 V HA -0.101 4.019 4.120 -0.001 0.000 0.247 61 V C 2.465 178.664 176.094 0.175 0.000 1.051 61 V CA 1.371 63.748 62.300 0.128 0.000 1.036 61 V CB -0.660 31.230 31.823 0.112 0.000 0.654 61 V HN 0.457 nan 8.190 nan 0.000 0.451 62 L N -0.036 121.256 121.223 0.116 0.000 2.083 62 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 62 L C 2.708 179.676 176.870 0.164 0.000 1.083 62 L CA 1.513 56.449 54.840 0.161 0.000 0.752 62 L CB -0.784 41.312 42.059 0.063 0.000 0.899 62 L HN 0.381 nan 8.230 nan 0.000 0.433 63 A N 0.041 122.933 122.820 0.120 0.000 1.898 63 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 63 A C 2.536 180.185 177.584 0.108 0.000 1.181 63 A CA 1.554 53.653 52.037 0.102 0.000 0.620 63 A CB -0.560 18.491 19.000 0.085 0.000 0.819 63 A HN 0.384 nan 8.150 nan 0.000 0.442 64 A N -0.087 122.812 122.820 0.131 0.000 1.898 64 A HA 0.192 4.511 4.320 -0.001 0.000 0.216 64 A C 2.483 180.128 177.584 0.102 0.000 1.181 64 A CA 1.949 54.059 52.037 0.121 0.000 0.620 64 A CB -0.970 18.136 19.000 0.177 0.000 0.819 64 A HN 1.032 nan 8.150 nan 0.000 0.442 65 A N -0.613 122.295 122.820 0.146 0.000 1.933 65 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 65 A C 2.148 179.772 177.584 0.067 0.000 1.175 65 A CA 1.903 54.008 52.037 0.113 0.000 0.628 65 A CB -0.548 18.614 19.000 0.270 0.000 0.814 65 A HN 0.659 nan 8.150 nan 0.000 0.444 66 Q N 0.032 119.896 119.800 0.107 0.000 2.226 66 Q HA -0.145 4.194 4.340 -0.001 0.000 0.204 66 Q C 0.584 176.607 176.000 0.038 0.000 0.975 66 Q CA 1.856 57.704 55.803 0.075 0.000 0.866 66 Q CB -0.211 28.578 28.738 0.085 0.000 0.915 66 Q HN 0.687 nan 8.270 nan 0.000 0.440 67 N N -0.182 118.540 118.700 0.036 0.000 2.327 67 N HA 0.087 4.827 4.740 -0.001 0.000 0.231 67 N C 0.385 175.894 175.510 -0.000 0.000 1.130 67 N CA -0.135 52.925 53.050 0.016 0.000 0.845 67 N CB 0.332 38.831 38.487 0.020 0.000 1.073 67 N HN 0.227 nan 8.380 nan 0.000 0.496 68 I N 0.880 121.443 120.570 -0.011 0.000 2.423 68 I HA -0.206 3.964 4.170 -0.001 0.000 0.254 68 I C 1.416 177.511 176.117 -0.037 0.000 1.151 68 I CA 1.651 62.931 61.300 -0.033 0.000 1.421 68 I CB 0.122 38.080 38.000 -0.070 0.000 1.079 68 I HN 0.231 nan 8.210 nan 0.000 0.431 69 E N -0.499 119.683 120.200 -0.031 0.000 2.474 69 E HA 0.054 4.403 4.350 -0.001 0.000 0.194 69 E C 0.475 177.059 176.600 -0.026 0.000 1.041 69 E CA 0.052 56.434 56.400 -0.031 0.000 0.874 69 E CB 0.012 29.695 29.700 -0.028 0.000 0.914 69 E HN 0.453 nan 8.360 nan 0.000 0.498 70 N N 0.737 119.423 118.700 -0.023 0.000 2.697 70 N HA 0.086 4.825 4.740 -0.001 0.000 0.253 70 N C 0.542 176.037 175.510 -0.025 0.000 1.604 70 N CA -0.004 53.032 53.050 -0.023 0.000 0.772 70 N CB 0.466 38.942 38.487 -0.018 0.000 1.267 70 N HN 0.028 nan 8.380 nan 0.000 0.510 71 L N 0.578 121.782 121.223 -0.032 0.000 2.127 71 L HA -0.058 4.282 4.340 -0.001 0.000 0.211 71 L C -0.805 176.032 176.870 -0.054 0.000 1.089 71 L CA 1.278 56.093 54.840 -0.040 0.000 0.757 71 L CB -1.080 40.950 42.059 -0.049 0.000 0.899 71 L HN 0.323 nan 8.230 nan 0.000 0.434 72 P HA -0.177 nan 4.420 nan 0.000 0.219 72 P C 1.432 178.704 177.300 -0.046 0.000 1.146 72 P CA 1.507 64.575 63.100 -0.054 0.000 0.808 72 P CB -0.004 31.670 31.700 -0.045 0.000 0.779 73 A N 0.231 123.031 122.820 -0.034 0.000 2.019 73 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 73 A C 1.903 179.471 177.584 -0.026 0.000 1.164 73 A CA 1.489 53.511 52.037 -0.025 0.000 0.644 73 A CB -1.466 17.525 19.000 -0.015 0.000 0.805 73 A HN 0.410 nan 8.150 nan 0.000 0.449 74 I N -3.492 117.058 120.570 -0.034 0.000 3.861 74 I HA 0.217 4.386 4.170 -0.001 0.000 0.329 74 I C 1.159 177.234 176.117 -0.070 0.000 1.321 74 I CA 0.021 61.301 61.300 -0.034 0.000 1.126 74 I CB -0.068 37.925 38.000 -0.011 0.000 1.018 74 I HN 0.100 nan 8.210 nan 0.000 0.407 75 L N 1.193 122.365 121.223 -0.085 0.000 2.127 75 L HA -0.064 4.275 4.340 -0.001 0.000 0.211 75 L C -0.199 176.617 176.870 -0.091 0.000 1.089 75 L CA 1.478 56.251 54.840 -0.111 0.000 0.757 75 L CB -2.005 39.994 42.059 -0.101 0.000 0.899 75 L HN 0.310 nan 8.230 nan 0.000 0.434 76 P HA -0.134 nan 4.420 nan 0.000 0.218 76 P C 1.432 178.708 177.300 -0.040 0.000 1.149 76 P CA 1.596 64.670 63.100 -0.044 0.000 0.817 76 P CB 0.072 31.756 31.700 -0.027 0.000 0.785 77 A N -0.674 122.126 122.820 -0.034 0.000 1.874 77 A HA -0.092 4.228 4.320 -0.001 0.000 0.214 77 A C 2.292 179.860 177.584 -0.027 0.000 1.189 77 A CA 1.345 53.376 52.037 -0.010 0.000 0.615 77 A CB -1.574 17.438 19.000 0.019 0.000 0.830 77 A HN -0.026 nan 8.150 nan 0.000 0.443 78 V N 0.574 120.421 119.914 -0.111 0.000 2.324 78 V HA -0.328 3.791 4.120 -0.001 0.000 0.250 78 V C 2.548 178.527 176.094 -0.192 0.000 1.060 78 V CA 2.531 64.653 62.300 -0.297 0.000 1.042 78 V CB -0.715 30.745 31.823 -0.605 0.000 0.650 78 V HN 0.678 nan 8.190 nan 0.000 0.450 79 K N 0.069 120.386 120.400 -0.139 0.000 2.063 79 K HA -0.279 4.041 4.320 -0.001 0.000 0.208 79 K C 2.236 178.805 176.600 -0.052 0.000 1.048 79 K CA 1.855 58.087 56.287 -0.092 0.000 0.928 79 K CB -0.111 32.344 32.500 -0.074 0.000 0.713 79 K HN 0.246 nan 8.250 nan 0.000 0.442 80 K N 1.089 121.467 120.400 -0.036 0.000 2.167 80 K HA 0.019 4.339 4.320 -0.001 0.000 0.203 80 K C 1.712 178.298 176.600 -0.023 0.000 1.052 80 K CA 1.117 57.391 56.287 -0.023 0.000 0.956 80 K CB -0.125 32.367 32.500 -0.013 0.000 0.735 80 K HN 0.215 nan 8.250 nan 0.000 0.451 81 I N 0.407 120.972 120.570 -0.009 0.000 2.315 81 I HA -0.212 3.958 4.170 -0.001 0.000 0.248 81 I C 2.190 178.237 176.117 -0.117 0.000 1.117 81 I CA 1.028 62.289 61.300 -0.065 0.000 1.404 81 I CB -0.399 37.651 38.000 0.083 0.000 1.071 81 I HN 0.161 nan 8.210 nan 0.000 0.419 82 A N 0.648 123.490 122.820 0.036 0.000 1.917 82 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 82 A C 2.456 180.050 177.584 0.015 0.000 1.182 82 A CA 2.043 54.134 52.037 0.089 0.000 0.633 82 A CB -1.066 17.954 19.000 0.033 0.000 0.819 82 A HN 0.245 nan 8.150 nan 0.000 0.448 83 V N 0.544 120.445 119.914 -0.021 0.000 2.287 83 V HA -0.258 3.862 4.120 -0.001 0.000 0.248 83 V C 2.506 178.594 176.094 -0.011 0.000 1.053 83 V CA 2.258 64.540 62.300 -0.030 0.000 1.027 83 V CB -0.585 31.223 31.823 -0.025 0.000 0.646 83 V HN 0.485 nan 8.190 nan 0.000 0.447 84 K N -0.781 119.610 120.400 -0.014 0.000 2.148 84 K HA -0.112 4.207 4.320 -0.001 0.000 0.204 84 K C 1.953 178.601 176.600 0.079 0.000 1.050 84 K CA 1.446 57.737 56.287 0.007 0.000 0.942 84 K CB -0.601 31.886 32.500 -0.021 0.000 0.724 84 K HN 0.645 nan 8.250 nan 0.000 0.446 85 H N -0.349 118.728 119.070 0.011 0.000 2.357 85 H HA -0.047 4.508 4.556 -0.001 0.000 0.301 85 H C 2.209 177.544 175.328 0.011 0.000 1.082 85 H CA 1.081 57.138 56.048 0.014 0.000 1.342 85 H CB 0.164 29.979 29.762 0.088 0.000 1.389 85 H HN 0.134 nan 8.280 nan 0.000 0.511 86 C N 0.387 119.711 119.300 0.041 0.000 2.435 86 C HA -0.119 4.340 4.460 -0.001 0.000 0.279 86 C C 2.697 177.734 174.990 0.078 0.000 1.321 86 C CA 0.788 59.716 59.018 -0.150 0.000 1.752 86 C CB -0.612 26.821 27.740 -0.512 0.000 1.959 86 C HN 0.627 nan 8.230 nan 0.000 0.500 87 Q N 0.867 120.698 119.800 0.052 0.000 2.124 87 Q HA -0.159 4.181 4.340 -0.001 0.000 0.202 87 Q C 2.194 178.239 176.000 0.076 0.000 0.977 87 Q CA 1.799 57.642 55.803 0.066 0.000 0.850 87 Q CB -0.169 28.591 28.738 0.037 0.000 0.901 87 Q HN 0.678 nan 8.270 nan 0.000 0.429 88 A N -0.491 122.369 122.820 0.066 0.000 2.123 88 A HA 0.219 4.539 4.320 -0.001 0.000 0.214 88 A C 1.451 179.060 177.584 0.042 0.000 1.152 88 A CA 1.031 53.079 52.037 0.018 0.000 0.728 88 A CB -0.200 18.765 19.000 -0.059 0.000 0.814 88 A HN 0.624 nan 8.150 nan 0.000 0.464 89 G N -1.366 107.517 108.800 0.138 0.000 2.141 89 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.195 89 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.195 89 G C 0.025 175.049 174.900 0.208 0.000 1.012 89 G CA -0.078 45.129 45.100 0.179 0.000 0.696 89 G HN 0.722 nan 8.290 nan 0.000 0.508 90 V N 0.691 120.725 119.914 0.200 0.000 2.585 90 V HA 0.546 4.666 4.120 -0.001 0.000 0.296 90 V C 0.960 177.298 176.094 0.407 0.000 1.035 90 V CA 0.699 63.115 62.300 0.194 0.000 1.084 90 V CB 1.139 32.893 31.823 -0.116 0.000 0.953 90 V HN 1.238 nan 8.190 nan 0.000 0.483 91 A N 4.132 127.257 122.820 0.509 0.000 2.356 91 A HA 0.810 5.129 4.320 -0.001 0.000 0.323 91 A C 1.144 178.877 177.584 0.248 0.000 1.119 91 A CA -0.027 52.128 52.037 0.197 0.000 0.790 91 A CB 1.469 20.377 19.000 -0.154 0.000 1.273 91 A HN 1.129 nan 8.150 nan 0.000 0.452 92 A N 0.907 123.864 122.820 0.228 0.000 1.948 92 A HA 0.060 4.380 4.320 -0.001 0.000 0.220 92 A C 2.164 179.881 177.584 0.221 0.000 1.177 92 A CA 2.638 54.829 52.037 0.257 0.000 0.636 92 A CB -0.924 18.139 19.000 0.106 0.000 0.815 92 A HN 1.845 nan 8.150 nan 0.000 0.449 93 A N -1.452 121.389 122.820 0.035 0.000 2.119 93 A HA -0.052 4.268 4.320 -0.001 0.000 0.217 93 A C 1.713 179.287 177.584 -0.016 0.000 1.153 93 A CA 1.376 53.406 52.037 -0.012 0.000 0.692 93 A CB -0.847 18.094 19.000 -0.099 0.000 0.799 93 A HN 0.757 nan 8.150 nan 0.000 0.458 94 H N -2.612 116.498 119.070 0.065 0.000 2.457 94 H HA -0.106 4.450 4.556 -0.001 0.000 0.294 94 H C 1.590 176.875 175.328 -0.072 0.000 1.064 94 H CA 1.659 57.673 56.048 -0.058 0.000 1.330 94 H CB -0.149 29.510 29.762 -0.172 0.000 1.395 94 H HN 0.639 nan 8.280 nan 0.000 0.541 95 Y N 0.243 120.632 120.300 0.148 0.000 2.151 95 Y HA -0.165 4.384 4.550 -0.000 0.000 0.284 95 Y C -0.490 175.551 175.900 0.234 0.000 1.166 95 Y CA 1.144 59.354 58.100 0.183 0.000 1.163 95 Y CB -1.302 37.234 38.460 0.126 0.000 0.974 95 Y HN 0.285 nan 8.280 nan 0.000 0.511 96 P HA -0.145 nan 4.420 nan 0.000 0.219 96 P C 1.738 179.074 177.300 0.059 0.000 1.150 96 P CA 1.641 64.855 63.100 0.190 0.000 0.814 96 P CB -0.244 31.532 31.700 0.127 0.000 0.787 97 I N -3.582 116.982 120.570 -0.010 0.000 2.286 97 I HA -0.136 4.033 4.170 -0.001 0.000 0.245 97 I C 1.793 177.810 176.117 -0.166 0.000 1.104 97 I CA 1.358 62.554 61.300 -0.173 0.000 1.397 97 I CB -0.970 36.787 38.000 -0.405 0.000 1.072 97 I HN -0.253 nan 8.210 nan 0.000 0.417 98 V N 2.472 122.338 119.914 -0.080 0.000 2.343 98 V HA -0.186 3.934 4.120 -0.001 0.000 0.247 98 V C 2.872 178.855 176.094 -0.184 0.000 1.051 98 V CA 2.209 64.508 62.300 -0.003 0.000 1.036 98 V CB -1.540 30.303 31.823 0.033 0.000 0.654 98 V HN 0.685 nan 8.190 nan 0.000 0.451 99 G N -1.332 107.218 108.800 -0.417 0.000 2.440 99 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.218 99 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.218 99 G C 1.532 176.196 174.900 -0.393 0.000 1.154 99 G CA 1.002 45.515 45.100 -0.977 0.000 0.767 99 G HN 0.525 nan 8.290 nan 0.000 0.552 100 Q N -0.187 119.514 119.800 -0.165 0.000 2.079 100 Q HA -0.123 4.216 4.340 -0.001 0.000 0.200 100 Q C 2.311 178.280 176.000 -0.051 0.000 0.974 100 Q CA 1.356 57.116 55.803 -0.072 0.000 0.840 100 Q CB -0.093 28.636 28.738 -0.014 0.000 0.898 100 Q HN 0.348 nan 8.270 nan 0.000 0.430 101 E N 0.669 120.854 120.200 -0.024 0.000 2.152 101 E HA -0.130 4.220 4.350 -0.001 0.000 0.192 101 E C 2.013 178.695 176.600 0.137 0.000 0.983 101 E CA 0.390 56.802 56.400 0.021 0.000 0.818 101 E CB -0.315 29.324 29.700 -0.101 0.000 0.758 101 E HN 0.281 nan 8.360 nan 0.000 0.467 102 L N 0.837 122.116 121.223 0.092 0.000 2.017 102 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 102 L C 2.104 178.886 176.870 -0.147 0.000 1.073 102 L CA 1.408 56.167 54.840 -0.136 0.000 0.745 102 L CB -0.652 41.121 42.059 -0.477 0.000 0.894 102 L HN 0.092 nan 8.230 nan 0.000 0.432 103 L N -0.158 120.975 121.223 -0.150 0.000 2.043 103 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 103 L C 2.546 179.373 176.870 -0.071 0.000 1.075 103 L CA 2.109 56.892 54.840 -0.095 0.000 0.752 103 L CB -2.239 39.789 42.059 -0.051 0.000 0.891 103 L HN 0.513 nan 8.230 nan 0.000 0.432 104 G N -1.046 107.725 108.800 -0.049 0.000 2.422 104 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.218 104 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.218 104 G C 1.754 176.623 174.900 -0.051 0.000 1.146 104 G CA 0.925 46.001 45.100 -0.040 0.000 0.769 104 G HN 0.511 nan 8.290 nan 0.000 0.547 105 A N 0.975 123.767 122.820 -0.047 0.000 1.877 105 A HA 0.033 4.352 4.320 -0.001 0.000 0.216 105 A C 2.388 179.907 177.584 -0.107 0.000 1.186 105 A CA 1.283 53.288 52.037 -0.054 0.000 0.620 105 A CB -0.411 18.582 19.000 -0.012 0.000 0.822 105 A HN 0.353 nan 8.150 nan 0.000 0.443 106 I N -0.208 120.264 120.570 -0.162 0.000 2.194 106 I HA -0.337 3.832 4.170 -0.001 0.000 0.246 106 I C 2.580 178.589 176.117 -0.179 0.000 1.093 106 I CA 2.122 63.277 61.300 -0.241 0.000 1.355 106 I CB -0.299 37.487 38.000 -0.357 0.000 1.046 106 I HN 0.492 nan 8.210 nan 0.000 0.413 107 K N 1.449 121.777 120.400 -0.120 0.000 2.026 107 K HA -0.224 4.096 4.320 -0.001 0.000 0.208 107 K C 1.896 178.446 176.600 -0.083 0.000 1.048 107 K CA 1.757 57.995 56.287 -0.082 0.000 0.929 107 K CB -0.106 32.364 32.500 -0.050 0.000 0.713 107 K HN 0.324 nan 8.250 nan 0.000 0.439 108 E N 0.458 120.611 120.200 -0.078 0.000 2.038 108 E HA -0.208 4.142 4.350 -0.001 0.000 0.195 108 E C 2.108 178.649 176.600 -0.100 0.000 1.000 108 E CA 1.866 58.224 56.400 -0.070 0.000 0.803 108 E CB -0.312 29.357 29.700 -0.052 0.000 0.750 108 E HN 0.410 nan 8.360 nan 0.000 0.448 109 V N -0.350 119.482 119.914 -0.137 0.000 2.427 109 V HA -0.182 3.937 4.120 -0.001 0.000 0.248 109 V C 2.106 178.038 176.094 -0.269 0.000 1.051 109 V CA 1.440 63.604 62.300 -0.227 0.000 1.048 109 V CB -0.636 31.009 31.823 -0.296 0.000 0.666 109 V HN 0.191 nan 8.190 nan 0.000 0.456 110 L N 0.861 121.963 121.223 -0.201 0.000 2.362 110 L HA 0.238 4.578 4.340 -0.001 0.000 0.219 110 L C 2.100 178.900 176.870 -0.117 0.000 1.134 110 L CA 0.870 55.608 54.840 -0.169 0.000 0.807 110 L CB -1.186 40.805 42.059 -0.114 0.000 0.927 110 L HN 0.709 nan 8.230 nan 0.000 0.447 111 G N 0.836 109.576 108.800 -0.100 0.000 2.651 111 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.315 111 G HA3 -0.415 3.545 3.960 -0.001 0.000 0.315 111 G C 0.567 175.443 174.900 -0.041 0.000 1.258 111 G CA 0.516 45.578 45.100 -0.063 0.000 1.002 111 G HN 0.370 nan 8.290 nan 0.000 0.551 112 D N 1.385 121.767 120.400 -0.029 0.000 2.351 112 D HA 0.095 4.735 4.640 -0.001 0.000 0.216 112 D C 2.370 178.663 176.300 -0.011 0.000 0.968 112 D CA 1.336 55.327 54.000 -0.015 0.000 0.899 112 D CB -0.255 40.540 40.800 -0.009 0.000 0.907 112 D HN 0.672 nan 8.370 nan 0.000 0.514 113 A N 0.754 123.563 122.820 -0.018 0.000 2.195 113 A HA 0.322 4.642 4.320 -0.001 0.000 0.210 113 A C 1.673 179.258 177.584 0.001 0.000 1.165 113 A CA 0.214 52.247 52.037 -0.006 0.000 0.806 113 A CB 0.133 19.126 19.000 -0.011 0.000 0.847 113 A HN 0.124 nan 8.150 nan 0.000 0.482 114 A N 1.961 124.773 122.820 -0.013 0.000 3.076 114 A HA 0.402 4.722 4.320 -0.001 0.000 0.269 114 A C 1.059 178.652 177.584 0.015 0.000 1.916 114 A CA 0.597 52.631 52.037 -0.005 0.000 1.492 114 A CB -1.797 17.187 19.000 -0.027 0.000 1.000 114 A HN 0.626 nan 8.150 nan 0.000 0.615 115 T N -2.174 112.398 114.554 0.030 0.000 2.813 115 T HA 0.167 4.517 4.350 -0.001 0.000 0.297 115 T C 0.547 175.272 174.700 0.041 0.000 1.036 115 T CA 0.116 62.234 62.100 0.031 0.000 1.044 115 T CB 0.644 69.532 68.868 0.034 0.000 0.993 115 T HN 0.358 nan 8.240 nan 0.000 0.535 116 D N 0.405 120.825 120.400 0.033 0.000 2.144 116 D HA -0.045 4.594 4.640 -0.001 0.000 0.200 116 D C 1.679 178.006 176.300 0.044 0.000 0.978 116 D CA 1.059 55.081 54.000 0.035 0.000 0.833 116 D CB -0.255 40.561 40.800 0.025 0.000 0.961 116 D HN 0.613 nan 8.370 nan 0.000 0.470 117 D N 0.005 120.429 120.400 0.040 0.000 2.178 117 D HA -0.046 4.594 4.640 -0.001 0.000 0.202 117 D C 2.225 178.560 176.300 0.058 0.000 0.974 117 D CA 0.290 54.313 54.000 0.038 0.000 0.841 117 D CB -0.060 40.755 40.800 0.025 0.000 0.953 117 D HN 0.282 nan 8.370 nan 0.000 0.478 118 I N 0.348 120.969 120.570 0.085 0.000 2.233 118 I HA -0.190 3.979 4.170 -0.001 0.000 0.243 118 I C 2.341 178.603 176.117 0.242 0.000 1.093 118 I CA 0.590 61.983 61.300 0.156 0.000 1.380 118 I CB -0.060 38.036 38.000 0.159 0.000 1.067 118 I HN -0.032 nan 8.210 nan 0.000 0.413 119 L N 0.366 121.689 121.223 0.167 0.000 2.083 119 L HA -0.247 4.093 4.340 -0.001 0.000 0.209 119 L C 2.059 179.029 176.870 0.167 0.000 1.083 119 L CA 1.279 56.220 54.840 0.167 0.000 0.752 119 L CB -0.637 41.474 42.059 0.086 0.000 0.899 119 L HN 0.271 nan 8.230 nan 0.000 0.433 120 D N 0.042 120.507 120.400 0.109 0.000 2.144 120 D HA -0.127 4.512 4.640 -0.001 0.000 0.200 120 D C 2.218 178.556 176.300 0.064 0.000 0.978 120 D CA 1.381 55.427 54.000 0.078 0.000 0.833 120 D CB -0.039 40.788 40.800 0.047 0.000 0.961 120 D HN 0.294 nan 8.370 nan 0.000 0.470 121 A N -0.155 122.685 122.820 0.035 0.000 1.930 121 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 121 A C 2.079 179.594 177.584 -0.116 0.000 1.175 121 A CA 0.869 52.860 52.037 -0.077 0.000 0.627 121 A CB -1.099 17.807 19.000 -0.157 0.000 0.815 121 A HN 0.274 nan 8.150 nan 0.000 0.443 122 W N -0.026 121.293 121.300 0.032 0.000 2.388 122 W HA 0.023 4.682 4.660 -0.000 0.000 0.294 122 W C 2.501 179.067 176.519 0.078 0.000 1.212 122 W CA 1.168 58.540 57.345 0.045 0.000 1.271 122 W CB -0.407 29.067 29.460 0.022 0.000 1.126 122 W HN 0.386 nan 8.180 nan 0.000 0.535 123 G N 0.503 109.463 108.800 0.267 0.000 2.446 123 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.217 123 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.217 123 G C 1.393 176.405 174.900 0.187 0.000 1.168 123 G CA 1.217 46.444 45.100 0.212 0.000 0.771 123 G HN 0.216 nan 8.290 nan 0.000 0.551 124 K N 0.634 121.093 120.400 0.097 0.000 2.097 124 K HA 0.126 4.445 4.320 -0.001 0.000 0.205 124 K C 2.902 179.520 176.600 0.029 0.000 1.050 124 K CA 0.964 57.278 56.287 0.046 0.000 0.938 124 K CB -0.199 32.299 32.500 -0.004 0.000 0.718 124 K HN 0.270 nan 8.250 nan 0.000 0.442 125 A N 0.733 123.554 122.820 0.002 0.000 1.898 125 A HA -0.199 4.121 4.320 -0.001 0.000 0.216 125 A C 2.085 179.716 177.584 0.078 0.000 1.181 125 A CA 1.275 53.293 52.037 -0.032 0.000 0.620 125 A CB -0.771 18.097 19.000 -0.219 0.000 0.819 125 A HN 0.428 nan 8.150 nan 0.000 0.442 126 Y N 1.064 121.430 120.300 0.111 0.000 2.165 126 Y HA -0.111 4.439 4.550 -0.000 0.000 0.286 126 Y C 2.395 178.357 175.900 0.102 0.000 1.155 126 Y CA 1.447 59.628 58.100 0.136 0.000 1.164 126 Y CB -0.880 37.666 38.460 0.144 0.000 0.978 126 Y HN 0.220 nan 8.280 nan 0.000 0.513 127 G N -0.097 108.715 108.800 0.019 0.000 2.491 127 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.218 127 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.218 127 G C 1.755 176.588 174.900 -0.112 0.000 1.180 127 G CA 1.869 46.942 45.100 -0.045 0.000 0.774 127 G HN 0.383 nan 8.290 nan 0.000 0.562 128 V N 0.958 120.831 119.914 -0.068 0.000 2.332 128 V HA -0.167 3.952 4.120 -0.001 0.000 0.248 128 V C 2.802 178.852 176.094 -0.073 0.000 1.055 128 V CA 1.707 63.968 62.300 -0.065 0.000 1.038 128 V CB -0.371 31.423 31.823 -0.049 0.000 0.651 128 V HN 0.404 nan 8.190 nan 0.000 0.450 129 I N 0.307 120.830 120.570 -0.078 0.000 2.163 129 I HA -0.222 3.948 4.170 -0.001 0.000 0.240 129 I C 2.660 178.783 176.117 0.008 0.000 1.081 129 I CA 1.539 62.835 61.300 -0.006 0.000 1.353 129 I CB -0.591 37.433 38.000 0.040 0.000 1.054 129 I HN 0.267 nan 8.210 nan 0.000 0.407 130 A N 0.329 123.001 122.820 -0.248 0.000 1.940 130 A HA -0.258 4.061 4.320 -0.001 0.000 0.219 130 A C 1.915 179.337 177.584 -0.270 0.000 1.176 130 A CA 2.128 53.992 52.037 -0.290 0.000 0.631 130 A CB -0.657 18.058 19.000 -0.475 0.000 0.814 130 A HN 0.365 nan 8.150 nan 0.000 0.446 131 D N -0.280 120.006 120.400 -0.189 0.000 2.182 131 D HA -0.104 4.535 4.640 -0.001 0.000 0.201 131 D C 2.017 178.243 176.300 -0.123 0.000 0.986 131 D CA 1.331 55.239 54.000 -0.153 0.000 0.847 131 D CB -0.333 40.408 40.800 -0.099 0.000 0.942 131 D HN 0.266 nan 8.370 nan 0.000 0.467 132 V N 0.323 120.184 119.914 -0.088 0.000 2.270 132 V HA -0.222 3.897 4.120 -0.001 0.000 0.245 132 V C 2.145 178.154 176.094 -0.141 0.000 1.043 132 V CA 1.304 63.528 62.300 -0.126 0.000 1.014 132 V CB -0.638 31.079 31.823 -0.178 0.000 0.645 132 V HN 0.070 nan 8.190 nan 0.000 0.447 133 F N -0.186 119.674 119.950 -0.150 0.000 2.134 133 F HA -0.125 4.401 4.527 -0.000 0.000 0.299 133 F C 2.228 177.930 175.800 -0.163 0.000 1.097 133 F CA 1.705 59.650 58.000 -0.092 0.000 1.264 133 F CB -0.508 38.499 39.000 0.011 0.000 1.001 133 F HN 0.028 nan 8.300 nan 0.000 0.479 134 I N -0.308 120.143 120.570 -0.198 0.000 2.151 134 I HA -0.363 3.807 4.170 -0.001 0.000 0.243 134 I C 2.528 178.618 176.117 -0.046 0.000 1.080 134 I CA 1.689 62.864 61.300 -0.209 0.000 1.339 134 I CB -0.422 37.387 38.000 -0.319 0.000 1.039 134 I HN 0.174 nan 8.210 nan 0.000 0.409 135 Q N 0.651 120.413 119.800 -0.064 0.000 2.079 135 Q HA -0.138 4.201 4.340 -0.001 0.000 0.200 135 Q C 2.095 178.079 176.000 -0.026 0.000 0.974 135 Q CA 1.829 57.611 55.803 -0.036 0.000 0.840 135 Q CB -0.237 28.470 28.738 -0.051 0.000 0.898 135 Q HN 0.338 nan 8.270 nan 0.000 0.430 136 V N 0.869 120.754 119.914 -0.049 0.000 2.343 136 V HA -0.252 3.868 4.120 -0.001 0.000 0.247 136 V C 2.030 178.106 176.094 -0.030 0.000 1.051 136 V CA 2.262 64.530 62.300 -0.054 0.000 1.036 136 V CB -0.572 31.187 31.823 -0.107 0.000 0.654 136 V HN 0.439 nan 8.190 nan 0.000 0.451 137 E N 0.198 120.400 120.200 0.003 0.000 2.110 137 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 137 E C 2.306 178.902 176.600 -0.008 0.000 0.988 137 E CA 1.239 57.610 56.400 -0.049 0.000 0.804 137 E CB -0.349 29.385 29.700 0.057 0.000 0.745 137 E HN 0.609 nan 8.360 nan 0.000 0.458 138 A N 1.614 124.502 122.820 0.115 0.000 1.902 138 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 138 A C 1.737 179.397 177.584 0.128 0.000 1.181 138 A CA 1.687 53.841 52.037 0.195 0.000 0.623 138 A CB -0.327 18.746 19.000 0.122 0.000 0.818 138 A HN 0.112 nan 8.150 nan 0.000 0.443 139 D N -0.091 120.340 120.400 0.051 0.000 2.144 139 D HA -0.085 4.554 4.640 -0.001 0.000 0.200 139 D C 1.940 178.253 176.300 0.021 0.000 0.978 139 D CA 0.902 54.920 54.000 0.030 0.000 0.833 139 D CB -0.199 40.602 40.800 0.001 0.000 0.961 139 D HN 0.441 nan 8.370 nan 0.000 0.470 140 L N -0.154 121.055 121.223 -0.023 0.000 2.109 140 L HA -0.168 4.172 4.340 -0.001 0.000 0.207 140 L C 2.402 179.264 176.870 -0.012 0.000 1.086 140 L CA 0.692 55.498 54.840 -0.057 0.000 0.760 140 L CB -0.313 41.659 42.059 -0.145 0.000 0.910 140 L HN 0.018 nan 8.230 nan 0.000 0.437 141 Y N 0.088 120.412 120.300 0.040 0.000 2.165 141 Y HA -0.256 4.294 4.550 -0.001 0.000 0.286 141 Y C 2.636 178.552 175.900 0.026 0.000 1.155 141 Y CA 1.062 59.184 58.100 0.037 0.000 1.164 141 Y CB -0.869 37.617 38.460 0.043 0.000 0.978 141 Y HN 0.137 nan 8.280 nan 0.000 0.513 142 A N -0.441 122.487 122.820 0.180 0.000 1.930 142 A HA -0.254 4.066 4.320 -0.001 0.000 0.217 142 A C 2.205 179.833 177.584 0.072 0.000 1.175 142 A CA 1.640 53.738 52.037 0.102 0.000 0.627 142 A CB -0.808 18.235 19.000 0.072 0.000 0.815 142 A HN 0.541 nan 8.150 nan 0.000 0.443 143 Q N -0.500 119.337 119.800 0.060 0.000 2.226 143 Q HA -0.086 4.254 4.340 -0.001 0.000 0.204 143 Q C 1.961 177.987 176.000 0.043 0.000 0.975 143 Q CA 1.282 57.107 55.803 0.038 0.000 0.866 143 Q CB -0.307 28.443 28.738 0.019 0.000 0.915 143 Q HN 0.616 nan 8.270 nan 0.000 0.440 144 A N 0.125 122.984 122.820 0.066 0.000 2.014 144 A HA -0.063 4.257 4.320 -0.001 0.000 0.218 144 A C 1.835 179.453 177.584 0.058 0.000 1.163 144 A CA 1.241 53.318 52.037 0.067 0.000 0.652 144 A CB -0.215 18.846 19.000 0.101 0.000 0.808 144 A HN 0.405 nan 8.150 nan 0.000 0.449 145 V N -3.276 116.673 119.914 0.058 0.000 3.596 145 V HA 0.504 4.623 4.120 -0.001 0.000 0.289 145 V C 0.008 176.120 176.094 0.031 0.000 1.336 145 V CA 0.808 63.133 62.300 0.042 0.000 1.137 145 V CB -0.716 31.131 31.823 0.041 0.000 0.966 145 V HN 0.509 nan 8.190 nan 0.000 0.428 146 E N 0.000 120.218 120.200 0.030 0.000 2.725 146 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 146 E CA 0.000 56.413 56.400 0.022 0.000 0.976 146 E CB 0.000 29.712 29.700 0.019 0.000 0.812 146 E HN 0.000 nan 8.360 nan 0.000 0.440