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 1fou_1_C DATA FIRST_RESID 11 DATA SEQUENCE SINEIQRQKR NRWFIHYLNY LQSLAYQLFE WENLPPTINP SFLEKSIHQF DATA SEQUENCE GYVGFYKDPV ISYIACNGAL SGQRDVYNQA TVFRAASPVY QKEFKLYNYR DATA SEQUENCE DMKEEDMGVV IYNNDMAFPT TPTLELFAAE LAELKEIISV NQNAQKTPVL DATA SEQUENCE IRANDNNQLS LKQVYNQYEG NAPVIFAHEA LDSDSIEVFK TDAPYVVDKL DATA SEQUENCE NAQKNAVWNE MMTFKLQTXX XXXXXXXXXX XXXXXXDEQI DSSGTVFLKS DATA SEQUENCE REEACEKINE LYGLNVKVKF RYDIV 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.598 174.600 -0.003 0.000 1.055 11 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 11 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 12 I N 2.627 123.197 120.570 -0.000 0.000 2.750 12 I HA 0.353 4.523 4.170 -0.000 0.000 0.279 12 I C 0.594 176.715 176.117 0.007 0.000 1.206 12 I CA 0.006 61.309 61.300 0.005 0.000 1.101 12 I CB 0.714 38.719 38.000 0.008 0.000 1.431 12 I HN 0.158 nan 8.210 nan 0.000 0.551 13 N N 1.952 120.655 118.700 0.004 0.000 2.220 13 N HA 0.049 4.789 4.740 -0.000 0.000 0.195 13 N C 1.376 176.890 175.510 0.008 0.000 1.123 13 N CA 0.074 53.127 53.050 0.005 0.000 0.874 13 N CB 0.696 39.183 38.487 -0.001 0.000 0.995 13 N HN 0.454 nan 8.380 nan 0.000 0.498 14 E N 0.736 120.941 120.200 0.008 0.000 2.015 14 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 14 E C 1.581 178.191 176.600 0.016 0.000 0.991 14 E CA 1.143 57.549 56.400 0.009 0.000 0.802 14 E CB 0.081 29.786 29.700 0.008 0.000 0.759 14 E HN 0.423 nan 8.360 nan 0.000 0.447 15 I N 1.008 121.589 120.570 0.019 0.000 2.617 15 I HA -0.198 3.972 4.170 -0.000 0.000 0.256 15 I C 2.635 178.774 176.117 0.037 0.000 1.167 15 I CA 0.496 61.812 61.300 0.027 0.000 1.469 15 I CB -0.261 37.754 38.000 0.025 0.000 1.098 15 I HN 0.124 nan 8.210 nan 0.000 0.436 16 Q N 1.363 121.182 119.800 0.032 0.000 2.366 16 Q HA -0.283 4.057 4.340 -0.000 0.000 0.214 16 Q C 1.916 177.945 176.000 0.049 0.000 0.994 16 Q CA 1.864 57.690 55.803 0.038 0.000 0.909 16 Q CB 0.110 28.861 28.738 0.022 0.000 0.918 16 Q HN 0.376 nan 8.270 nan 0.000 0.436 17 R N -0.573 119.953 120.500 0.043 0.000 2.123 17 R HA 0.100 4.440 4.340 -0.000 0.000 0.209 17 R C 2.089 178.430 176.300 0.068 0.000 1.078 17 R CA 1.196 57.325 56.100 0.048 0.000 1.028 17 R CB -0.265 30.050 30.300 0.026 0.000 0.939 17 R HN 0.334 nan 8.270 nan 0.000 0.463 18 Q N 0.531 120.365 119.800 0.057 0.000 2.197 18 Q HA -0.193 4.146 4.340 -0.000 0.000 0.207 18 Q C 1.744 177.791 176.000 0.077 0.000 0.984 18 Q CA 1.635 57.473 55.803 0.058 0.000 0.869 18 Q CB -0.066 28.695 28.738 0.039 0.000 0.906 18 Q HN 0.239 nan 8.270 nan 0.000 0.426 19 K N 1.011 121.468 120.400 0.094 0.000 2.017 19 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 19 K C 2.163 178.906 176.600 0.239 0.000 1.035 19 K CA 0.299 56.670 56.287 0.140 0.000 0.947 19 K CB -0.065 32.520 32.500 0.140 0.000 0.749 19 K HN -0.060 nan 8.250 nan 0.000 0.443 20 R N 0.720 121.345 120.500 0.209 0.000 2.226 20 R HA -0.198 4.142 4.340 -0.000 0.000 0.246 20 R C 1.319 177.779 176.300 0.268 0.000 1.161 20 R CA 1.888 58.124 56.100 0.226 0.000 0.997 20 R CB -0.205 30.163 30.300 0.113 0.000 0.870 20 R HN 0.220 nan 8.270 nan 0.000 0.465 21 N N 0.176 119.010 118.700 0.224 0.000 2.336 21 N HA -0.029 4.711 4.740 -0.000 0.000 0.177 21 N C 1.682 177.386 175.510 0.324 0.000 1.018 21 N CA 0.569 53.776 53.050 0.262 0.000 0.878 21 N CB -0.000 38.585 38.487 0.164 0.000 0.997 21 N HN 0.140 nan 8.380 nan 0.000 0.433 22 R N -0.537 120.087 120.500 0.206 0.000 2.122 22 R HA -0.194 4.146 4.340 -0.000 0.000 0.236 22 R C 1.671 178.046 176.300 0.125 0.000 1.129 22 R CA 2.201 58.353 56.100 0.087 0.000 0.925 22 R CB -0.538 29.734 30.300 -0.046 0.000 0.850 22 R HN 0.326 nan 8.270 nan 0.000 0.431 23 W N -0.152 121.260 121.300 0.186 0.000 2.325 23 W HA -0.252 4.408 4.660 -0.000 0.000 0.299 23 W C 2.107 178.899 176.519 0.454 0.000 1.215 23 W CA 1.095 58.602 57.345 0.270 0.000 1.244 23 W CB -0.528 29.115 29.460 0.305 0.000 1.140 23 W HN 0.221 nan 8.180 nan 0.000 0.523 24 F N 0.952 121.184 119.950 0.470 0.000 2.095 24 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 24 F C 1.950 177.939 175.800 0.315 0.000 1.104 24 F CA 1.869 60.092 58.000 0.372 0.000 1.232 24 F CB -0.845 38.284 39.000 0.215 0.000 0.987 24 F HN -0.173 nan 8.300 nan 0.000 0.475 25 I N -0.431 120.150 120.570 0.019 0.000 2.142 25 I HA -0.310 3.860 4.170 -0.000 0.000 0.240 25 I C 2.496 178.543 176.117 -0.116 0.000 1.078 25 I CA 1.739 62.942 61.300 -0.161 0.000 1.343 25 I CB -1.179 36.806 38.000 -0.025 0.000 1.046 25 I HN 0.222 nan 8.210 nan 0.000 0.405 26 H N 1.115 120.107 119.070 -0.129 0.000 2.306 26 H HA -0.313 4.243 4.556 -0.000 0.000 0.289 26 H C 2.238 177.463 175.328 -0.172 0.000 1.081 26 H CA 2.612 58.512 56.048 -0.247 0.000 1.163 26 H CB -0.767 28.729 29.762 -0.444 0.000 1.357 26 H HN 0.283 nan 8.280 nan 0.000 0.524 27 Y N 0.008 120.418 120.300 0.184 0.000 2.114 27 Y HA -0.281 4.269 4.550 -0.000 0.000 0.282 27 Y C 3.068 178.965 175.900 -0.006 0.000 1.165 27 Y CA 1.364 59.590 58.100 0.210 0.000 1.148 27 Y CB -0.695 37.982 38.460 0.361 0.000 0.972 27 Y HN 0.260 nan 8.280 nan 0.000 0.504 28 L N 0.009 121.197 121.223 -0.059 0.000 1.971 28 L HA -0.345 3.995 4.340 -0.000 0.000 0.215 28 L C 2.136 178.903 176.870 -0.171 0.000 1.072 28 L CA 1.795 56.505 54.840 -0.215 0.000 0.758 28 L CB -0.466 41.300 42.059 -0.487 0.000 0.889 28 L HN 0.368 nan 8.230 nan 0.000 0.433 29 N N -0.937 117.662 118.700 -0.170 0.000 2.058 29 N HA -0.263 4.477 4.740 -0.000 0.000 0.191 29 N C 1.746 177.190 175.510 -0.111 0.000 1.037 29 N CA 1.558 54.524 53.050 -0.140 0.000 0.848 29 N CB -0.777 37.636 38.487 -0.124 0.000 1.021 29 N HN 0.343 nan 8.380 nan 0.000 0.422 30 Y N 2.384 122.513 120.300 -0.286 0.000 2.069 30 Y HA -0.169 4.381 4.550 -0.000 0.000 0.278 30 Y C 2.342 178.149 175.900 -0.156 0.000 1.175 30 Y CA 1.270 59.228 58.100 -0.237 0.000 1.134 30 Y CB -0.836 37.425 38.460 -0.331 0.000 0.965 30 Y HN -0.007 nan 8.280 nan 0.000 0.498 31 L N -0.223 120.899 121.223 -0.168 0.000 1.971 31 L HA -0.348 3.992 4.340 -0.000 0.000 0.215 31 L C 2.631 179.233 176.870 -0.447 0.000 1.072 31 L CA 2.189 56.824 54.840 -0.342 0.000 0.758 31 L CB -0.893 41.030 42.059 -0.228 0.000 0.889 31 L HN 0.263 nan 8.230 nan 0.000 0.433 32 Q N -0.894 118.640 119.800 -0.443 0.000 2.152 32 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 32 Q C 2.451 177.949 176.000 -0.836 0.000 0.985 32 Q CA 2.017 57.361 55.803 -0.765 0.000 0.863 32 Q CB -0.083 28.286 28.738 -0.615 0.000 0.904 32 Q HN 0.378 nan 8.270 nan 0.000 0.422 33 S N -0.093 115.355 115.700 -0.420 0.000 2.355 33 S HA -0.083 4.387 4.470 -0.000 0.000 0.222 33 S C 1.761 176.209 174.600 -0.252 0.000 1.031 33 S CA 0.856 58.919 58.200 -0.229 0.000 0.993 33 S CB -0.125 63.048 63.200 -0.046 0.000 0.859 33 S HN 0.361 nan 8.310 nan 0.000 0.453 34 L N 0.986 122.005 121.223 -0.341 0.000 2.275 34 L HA 0.005 4.345 4.340 -0.000 0.000 0.215 34 L C 2.671 179.307 176.870 -0.390 0.000 1.119 34 L CA 0.794 55.426 54.840 -0.346 0.000 0.790 34 L CB -0.572 41.207 42.059 -0.465 0.000 0.919 34 L HN 0.388 nan 8.230 nan 0.000 0.443 35 A N -0.274 122.237 122.820 -0.515 0.000 1.826 35 A HA -0.188 4.132 4.320 -0.000 0.000 0.214 35 A C 1.884 179.192 177.584 -0.460 0.000 1.212 35 A CA 1.091 52.751 52.037 -0.628 0.000 0.605 35 A CB -0.997 17.477 19.000 -0.877 0.000 0.861 35 A HN 0.312 nan 8.150 nan 0.000 0.447 36 Y N 0.770 120.855 120.300 -0.357 0.000 2.538 36 Y HA -0.167 4.383 4.550 -0.000 0.000 0.287 36 Y C 2.397 178.303 175.900 0.011 0.000 1.157 36 Y CA 1.122 59.157 58.100 -0.108 0.000 1.338 36 Y CB -0.536 37.891 38.460 -0.056 0.000 0.970 36 Y HN 0.555 nan 8.280 nan 0.000 0.564 37 Q N 0.920 120.752 119.800 0.053 0.000 2.402 37 Q HA 0.034 4.374 4.340 -0.000 0.000 0.206 37 Q C 0.352 176.341 176.000 -0.019 0.000 0.919 37 Q CA 0.255 56.082 55.803 0.040 0.000 0.923 37 Q CB -0.068 28.664 28.738 -0.009 0.000 1.048 37 Q HN 0.448 nan 8.270 nan 0.000 0.515 38 L N 1.611 122.738 121.223 -0.160 0.000 2.467 38 L HA 0.183 4.523 4.340 -0.000 0.000 0.270 38 L C -0.333 176.386 176.870 -0.250 0.000 1.205 38 L CA -0.398 54.187 54.840 -0.425 0.000 0.828 38 L CB -0.159 41.360 42.059 -0.900 0.000 1.101 38 L HN 0.006 nan 8.230 nan 0.000 0.479 39 F N 0.164 120.195 119.950 0.136 0.000 2.137 39 F HA -0.154 4.373 4.527 -0.000 0.000 0.491 39 F C 0.152 176.010 175.800 0.097 0.000 1.255 39 F CA 0.331 58.387 58.000 0.094 0.000 1.583 39 F CB -0.904 38.131 39.000 0.059 0.000 2.521 39 F HN 0.661 nan 8.300 nan 0.000 0.727 40 E N 3.185 123.526 120.200 0.235 0.000 2.255 40 E HA 0.337 4.687 4.350 -0.000 0.000 0.256 40 E C 0.044 176.742 176.600 0.164 0.000 0.887 40 E CA -0.740 55.798 56.400 0.230 0.000 0.782 40 E CB 0.653 30.457 29.700 0.173 0.000 1.214 40 E HN 0.399 nan 8.360 nan 0.000 0.417 41 W N 3.217 124.583 121.300 0.110 0.000 2.309 41 W HA -0.057 4.603 4.660 -0.000 0.000 0.326 41 W C 0.207 176.751 176.519 0.041 0.000 1.222 41 W CA 1.284 58.666 57.345 0.063 0.000 1.237 41 W CB -0.080 29.411 29.460 0.053 0.000 1.180 41 W HN 0.632 nan 8.180 nan 0.000 0.456 42 E N 0.939 121.311 120.200 0.288 0.000 3.581 42 E HA -0.178 4.172 4.350 -0.000 0.000 0.182 42 E C -0.453 176.224 176.600 0.128 0.000 1.356 42 E CA 0.268 56.761 56.400 0.156 0.000 0.860 42 E CB -1.592 28.168 29.700 0.100 0.000 1.089 42 E HN 0.377 nan 8.360 nan 0.000 0.400 43 N N -0.614 118.155 118.700 0.114 0.000 2.805 43 N HA 0.013 4.753 4.740 -0.000 0.000 0.305 43 N C -1.425 174.117 175.510 0.052 0.000 1.177 43 N CA 0.143 53.235 53.050 0.070 0.000 0.778 43 N CB -0.599 37.928 38.487 0.067 0.000 1.767 43 N HN 0.746 nan 8.380 nan 0.000 0.282 44 L N -2.421 118.812 121.223 0.018 0.000 0.585 44 L HA -0.039 4.301 4.340 -0.000 0.000 0.356 44 L C -2.674 174.134 176.870 -0.104 0.000 0.995 44 L CA -0.418 54.395 54.840 -0.045 0.000 1.223 44 L CB -2.526 39.507 42.059 -0.045 0.000 0.010 44 L HN 0.534 nan 8.230 nan 0.000 0.091 45 P HA 0.132 nan 4.420 nan 0.000 0.261 45 P C -2.041 175.175 177.300 -0.140 0.000 1.183 45 P CA -0.472 62.477 63.100 -0.251 0.000 0.761 45 P CB 0.158 31.474 31.700 -0.639 0.000 0.785 46 P HA -0.122 nan 4.420 nan 0.000 0.228 46 P C 0.994 178.257 177.300 -0.060 0.000 1.151 46 P CA 1.096 64.165 63.100 -0.052 0.000 0.770 46 P CB -0.310 31.372 31.700 -0.030 0.000 0.786 47 T N 0.175 114.696 114.554 -0.056 0.000 2.821 47 T HA -0.024 4.326 4.350 -0.000 0.000 0.267 47 T C 1.250 175.880 174.700 -0.116 0.000 1.046 47 T CA 0.499 62.560 62.100 -0.064 0.000 1.139 47 T CB -0.480 68.386 68.868 -0.004 0.000 0.871 47 T HN 0.122 nan 8.240 nan 0.000 0.454 48 I N 3.357 123.843 120.570 -0.140 0.000 2.505 48 I HA 0.077 4.247 4.170 -0.000 0.000 0.287 48 I C 0.366 176.413 176.117 -0.117 0.000 1.104 48 I CA -0.422 60.777 61.300 -0.169 0.000 1.387 48 I CB 0.245 38.110 38.000 -0.225 0.000 1.404 48 I HN 0.122 nan 8.210 nan 0.000 0.528 49 N N 10.655 129.286 118.700 -0.116 0.000 2.415 49 N HA 0.210 4.950 4.740 -0.000 0.000 0.250 49 N C -2.287 173.241 175.510 0.030 0.000 1.127 49 N CA -1.605 51.410 53.050 -0.059 0.000 0.945 49 N CB 0.616 39.036 38.487 -0.112 0.000 1.196 49 N HN 0.254 nan 8.380 nan 0.000 0.499 50 P HA 0.031 nan 4.420 nan 0.000 0.272 50 P C 0.300 177.689 177.300 0.148 0.000 1.254 50 P CA -0.009 63.140 63.100 0.081 0.000 0.795 50 P CB 0.940 32.691 31.700 0.084 0.000 1.022 51 S N -0.868 114.938 115.700 0.177 0.000 1.537 51 S HA -0.289 4.181 4.470 -0.000 0.000 0.241 51 S C 1.085 175.769 174.600 0.140 0.000 0.763 51 S CA 1.027 59.326 58.200 0.164 0.000 1.304 51 S CB -2.398 60.887 63.200 0.142 0.000 1.584 51 S HN 0.490 nan 8.310 nan 0.000 0.514 52 F N 2.559 122.525 119.950 0.027 0.000 2.060 52 F HA 0.144 4.671 4.527 -0.000 0.000 0.295 52 F C 2.058 177.882 175.800 0.039 0.000 1.120 52 F CA 2.226 60.235 58.000 0.016 0.000 1.205 52 F CB -0.690 38.318 39.000 0.014 0.000 0.986 52 F HN 0.444 nan 8.300 nan 0.000 0.470 53 L N 0.913 122.303 121.223 0.278 0.000 1.965 53 L HA -0.294 4.046 4.340 -0.000 0.000 0.226 53 L C 2.413 179.358 176.870 0.124 0.000 1.083 53 L CA 2.327 57.278 54.840 0.185 0.000 0.790 53 L CB -1.033 41.080 42.059 0.089 0.000 0.898 53 L HN 0.155 nan 8.230 nan 0.000 0.439 54 E N -0.095 120.218 120.200 0.189 0.000 2.058 54 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 54 E C 2.237 178.895 176.600 0.098 0.000 0.997 54 E CA 1.582 58.122 56.400 0.233 0.000 0.801 54 E CB -0.430 29.494 29.700 0.373 0.000 0.746 54 E HN 0.557 nan 8.360 nan 0.000 0.450 55 K N 0.664 121.001 120.400 -0.105 0.000 2.211 55 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 55 K C 2.236 178.558 176.600 -0.464 0.000 1.047 55 K CA 1.143 57.104 56.287 -0.544 0.000 0.935 55 K CB 0.105 32.228 32.500 -0.627 0.000 0.728 55 K HN -0.071 nan 8.250 nan 0.000 0.452 56 S N 1.061 116.566 115.700 -0.326 0.000 2.345 56 S HA -0.040 4.430 4.470 -0.000 0.000 0.219 56 S C 1.825 176.404 174.600 -0.034 0.000 1.031 56 S CA 1.101 59.166 58.200 -0.225 0.000 0.984 56 S CB -0.154 62.962 63.200 -0.141 0.000 0.874 56 S HN 0.282 nan 8.310 nan 0.000 0.451 57 I N 1.069 121.678 120.570 0.065 0.000 2.423 57 I HA -0.227 3.942 4.170 -0.000 0.000 0.254 57 I C 2.364 178.494 176.117 0.022 0.000 1.151 57 I CA 1.169 62.538 61.300 0.115 0.000 1.421 57 I CB -0.492 37.575 38.000 0.112 0.000 1.079 57 I HN 0.359 nan 8.210 nan 0.000 0.431 58 H N 1.278 120.370 119.070 0.037 0.000 2.287 58 H HA 0.084 4.640 4.556 -0.000 0.000 0.309 58 H C 0.802 176.094 175.328 -0.059 0.000 1.059 58 H CA 0.562 56.666 56.048 0.093 0.000 1.357 58 H CB -0.223 29.700 29.762 0.269 0.000 1.409 58 H HN 0.393 nan 8.280 nan 0.000 0.515 59 Q N 1.542 121.219 119.800 -0.205 0.000 2.300 59 Q HA 0.015 4.355 4.340 -0.000 0.000 0.280 59 Q C 0.023 175.489 176.000 -0.890 0.000 1.033 59 Q CA 0.134 55.601 55.803 -0.561 0.000 0.903 59 Q CB -0.029 28.162 28.738 -0.912 0.000 1.195 59 Q HN 0.399 nan 8.270 nan 0.000 0.386 60 F N -0.632 119.354 119.950 0.060 0.000 3.082 60 F HA -0.312 4.215 4.527 -0.000 0.000 0.272 60 F C 0.628 176.319 175.800 -0.181 0.000 0.936 60 F CA 0.681 58.660 58.000 -0.035 0.000 0.920 60 F CB -2.640 36.360 39.000 -0.001 0.000 0.901 60 F HN 0.960 nan 8.300 nan 0.000 0.695 61 G N -0.694 108.159 108.800 0.087 0.000 2.564 61 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.309 61 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.309 61 G C 0.072 175.135 174.900 0.272 0.000 1.320 61 G CA 1.294 46.434 45.100 0.066 0.000 0.941 61 G HN 1.714 nan 8.290 nan 0.000 0.543 62 Y N -3.393 117.174 120.300 0.444 0.000 2.609 62 Y HA 0.058 4.608 4.550 -0.000 0.000 0.390 62 Y C 0.801 176.952 175.900 0.418 0.000 1.661 62 Y CA 1.087 59.477 58.100 0.483 0.000 1.408 62 Y CB -1.509 37.227 38.460 0.460 0.000 1.966 62 Y HN 2.180 nan 8.280 nan 0.000 0.296 63 V N -0.880 119.398 119.914 0.606 0.000 2.705 63 V HA 0.524 4.644 4.120 -0.000 0.000 0.251 63 V C -0.435 175.792 176.094 0.222 0.000 1.810 63 V CA -0.416 62.132 62.300 0.414 0.000 0.845 63 V CB 1.465 33.474 31.823 0.311 0.000 1.357 63 V HN 1.724 nan 8.190 nan 0.000 0.462 64 G N 4.305 113.112 108.800 0.011 0.000 2.335 64 G HA2 0.648 4.608 3.960 -0.000 0.000 0.316 64 G HA3 0.648 4.608 3.960 -0.000 0.000 0.316 64 G C -1.305 173.563 174.900 -0.053 0.000 1.129 64 G CA -0.444 44.434 45.100 -0.371 0.000 0.899 64 G HN 0.943 nan 8.290 nan 0.000 0.448 65 F N 4.058 123.929 119.950 -0.132 0.000 2.361 65 F HA 0.571 5.098 4.527 -0.000 0.000 0.364 65 F C -1.095 174.660 175.800 -0.075 0.000 1.117 65 F CA -1.035 56.921 58.000 -0.073 0.000 1.071 65 F CB 1.092 40.044 39.000 -0.079 0.000 1.188 65 F HN 0.441 nan 8.300 nan 0.000 0.464 66 Y N 6.161 126.225 120.300 -0.392 0.000 2.386 66 Y HA 0.288 4.838 4.550 -0.000 0.000 0.334 66 Y C -0.768 174.874 175.900 -0.429 0.000 1.002 66 Y CA -1.778 56.032 58.100 -0.482 0.000 1.068 66 Y CB 1.260 39.305 38.460 -0.690 0.000 1.203 66 Y HN 0.541 nan 8.280 nan 0.000 0.443 67 K N 6.022 125.929 120.400 -0.822 0.000 2.502 67 K HA 0.060 4.380 4.320 -0.000 0.000 0.244 67 K C -0.125 175.639 176.600 -1.394 0.000 1.249 67 K CA -0.187 55.402 56.287 -1.163 0.000 1.193 67 K CB -0.260 31.802 32.500 -0.730 0.000 1.674 67 K HN 0.824 nan 8.250 nan 0.000 0.302 68 D N 2.612 122.017 120.400 -1.658 0.000 2.478 68 D HA -0.061 4.579 4.640 -0.000 0.000 0.234 68 D C -1.403 174.551 176.300 -0.577 0.000 1.154 68 D CA -0.948 52.354 54.000 -1.163 0.000 0.874 68 D CB 1.297 41.832 40.800 -0.443 0.000 1.198 68 D HN 0.297 nan 8.370 nan 0.000 0.455 69 P HA 0.002 nan 4.420 nan 0.000 0.245 69 P C 1.055 178.282 177.300 -0.122 0.000 1.206 69 P CA 0.163 63.154 63.100 -0.182 0.000 0.781 69 P CB 0.571 32.218 31.700 -0.088 0.000 0.994 70 V N -0.381 119.478 119.914 -0.091 0.000 3.565 70 V HA 0.208 4.328 4.120 -0.000 0.000 0.260 70 V C 1.183 177.226 176.094 -0.086 0.000 1.231 70 V CA 0.717 62.986 62.300 -0.052 0.000 1.100 70 V CB 0.012 31.844 31.823 0.016 0.000 0.807 70 V HN -0.032 nan 8.190 nan 0.000 0.454 71 I N -1.819 118.658 120.570 -0.155 0.000 2.775 71 I HA 0.279 4.449 4.170 -0.000 0.000 0.295 71 I C 1.107 177.041 176.117 -0.305 0.000 1.287 71 I CA -0.217 60.971 61.300 -0.187 0.000 1.029 71 I CB 2.018 39.914 38.000 -0.174 0.000 1.282 71 I HN -0.206 nan 8.210 nan 0.000 0.426 72 S N 3.524 119.074 115.700 -0.249 0.000 2.427 72 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 72 S C -0.157 174.059 174.600 -0.640 0.000 1.045 72 S CA 1.911 59.929 58.200 -0.303 0.000 1.154 72 S CB -0.007 63.178 63.200 -0.026 0.000 1.093 72 S HN 0.508 nan 8.310 nan 0.000 0.422 73 Y N -0.970 119.144 120.300 -0.309 0.000 2.479 73 Y HA 0.648 5.198 4.550 -0.000 0.000 0.338 73 Y C -0.481 175.166 175.900 -0.422 0.000 1.055 73 Y CA -0.724 57.122 58.100 -0.422 0.000 1.023 73 Y CB 1.487 39.670 38.460 -0.460 0.000 1.287 73 Y HN 0.100 nan 8.280 nan 0.000 0.447 74 I N 2.458 122.827 120.570 -0.334 0.000 2.534 74 I HA 0.580 4.750 4.170 -0.000 0.000 0.288 74 I C -0.787 175.178 176.117 -0.252 0.000 1.077 74 I CA -0.964 60.129 61.300 -0.345 0.000 1.051 74 I CB 1.820 39.495 38.000 -0.541 0.000 1.234 74 I HN 0.777 nan 8.210 nan 0.000 0.425 75 A N 6.138 128.846 122.820 -0.186 0.000 2.302 75 A HA 0.537 4.856 4.320 -0.000 0.000 0.295 75 A C -0.228 177.450 177.584 0.157 0.000 1.235 75 A CA -0.238 51.798 52.037 -0.003 0.000 0.876 75 A CB -0.003 19.071 19.000 0.123 0.000 1.133 75 A HN 0.788 nan 8.150 nan 0.000 0.533 76 C N 1.394 120.815 119.300 0.202 0.000 2.354 76 C HA 0.612 5.072 4.460 -0.000 0.000 0.381 76 C C 0.413 175.688 174.990 0.474 0.000 1.240 76 C CA -0.832 58.399 59.018 0.354 0.000 2.089 76 C CB 1.017 28.982 27.740 0.375 0.000 2.234 76 C HN 0.847 nan 8.230 nan 0.000 0.544 77 N N 0.430 119.434 118.700 0.505 0.000 2.690 77 N HA 0.431 5.171 4.740 -0.000 0.000 0.255 77 N C -0.124 175.543 175.510 0.262 0.000 1.195 77 N CA 0.153 53.433 53.050 0.384 0.000 0.790 77 N CB 1.534 40.186 38.487 0.274 0.000 1.216 77 N HN 0.966 nan 8.380 nan 0.000 0.528 78 G N -0.324 108.634 108.800 0.264 0.000 3.209 78 G HA2 0.795 4.755 3.960 -0.000 0.000 0.236 78 G HA3 0.795 4.755 3.960 -0.000 0.000 0.236 78 G C -1.196 173.354 174.900 -0.584 0.000 1.329 78 G CA -0.550 44.394 45.100 -0.260 0.000 1.015 78 G HN 0.383 nan 8.290 nan 0.000 0.571 79 A N -0.663 121.758 122.820 -0.664 0.000 2.330 79 A HA 0.740 5.060 4.320 -0.000 0.000 0.327 79 A C -0.559 176.611 177.584 -0.689 0.000 1.155 79 A CA -0.513 51.214 52.037 -0.516 0.000 0.803 79 A CB 0.881 19.700 19.000 -0.302 0.000 1.208 79 A HN 0.514 nan 8.150 nan 0.000 0.477 80 L N 2.525 123.418 121.223 -0.550 0.000 2.292 80 L HA 0.584 4.924 4.340 -0.000 0.000 0.284 80 L C 0.359 177.093 176.870 -0.226 0.000 1.065 80 L CA -0.010 54.577 54.840 -0.423 0.000 0.806 80 L CB 1.339 43.166 42.059 -0.388 0.000 1.175 80 L HN 0.992 nan 8.230 nan 0.000 0.431 81 S N 0.966 116.569 115.700 -0.161 0.000 2.724 81 S HA 0.906 5.376 4.470 -0.000 0.000 0.278 81 S C -0.354 174.217 174.600 -0.047 0.000 1.190 81 S CA -0.403 57.740 58.200 -0.095 0.000 0.860 81 S CB 1.464 64.596 63.200 -0.113 0.000 1.206 81 S HN 1.151 nan 8.310 nan 0.000 0.507 82 G N 0.670 109.450 108.800 -0.034 0.000 2.692 82 G HA2 0.285 4.245 3.960 -0.000 0.000 0.686 82 G HA3 0.285 4.245 3.960 -0.000 0.000 0.686 82 G C -0.491 174.413 174.900 0.007 0.000 1.243 82 G CA -0.102 44.991 45.100 -0.012 0.000 0.782 82 G HN 1.708 nan 8.290 nan 0.000 0.625 83 Q N 1.247 121.052 119.800 0.008 0.000 3.163 83 Q HA 0.067 4.407 4.340 -0.000 0.000 0.351 83 Q C 1.069 177.086 176.000 0.028 0.000 1.102 83 Q CA 0.834 56.646 55.803 0.014 0.000 1.201 83 Q CB 0.255 29.001 28.738 0.013 0.000 0.958 83 Q HN 0.597 nan 8.270 nan 0.000 0.419 84 R N 3.634 124.149 120.500 0.026 0.000 2.756 84 R HA 0.044 4.384 4.340 -0.000 0.000 0.264 84 R C 0.091 176.412 176.300 0.035 0.000 1.026 84 R CA 0.236 56.359 56.100 0.039 0.000 1.121 84 R CB -0.167 30.152 30.300 0.031 0.000 0.999 84 R HN 0.880 nan 8.270 nan 0.000 0.449 85 D N -0.311 120.119 120.400 0.050 0.000 2.451 85 D HA 0.003 4.642 4.640 -0.000 0.000 0.259 85 D C 1.273 177.509 176.300 -0.107 0.000 1.201 85 D CA -0.603 53.402 54.000 0.007 0.000 1.028 85 D CB 0.173 41.008 40.800 0.058 0.000 1.095 85 D HN 0.228 nan 8.370 nan 0.000 0.539 86 V N -2.496 117.245 119.914 -0.289 0.000 3.330 86 V HA -0.143 3.977 4.120 -0.000 0.000 0.273 86 V C 0.349 176.075 176.094 -0.614 0.000 1.179 86 V CA 1.151 63.181 62.300 -0.450 0.000 1.174 86 V CB -1.561 29.945 31.823 -0.528 0.000 0.794 86 V HN 0.489 nan 8.190 nan 0.000 0.527 87 Y N -0.017 120.275 120.300 -0.014 0.000 3.026 87 Y HA 0.449 4.999 4.550 -0.000 0.000 0.160 87 Y C 2.120 178.018 175.900 -0.003 0.000 0.896 87 Y CA 0.321 58.410 58.100 -0.019 0.000 1.769 87 Y CB -0.333 38.103 38.460 -0.039 0.000 1.264 87 Y HN 0.293 nan 8.280 nan 0.000 0.400 88 N N -2.075 116.739 118.700 0.190 0.000 2.152 88 N HA -0.062 4.678 4.740 -0.000 0.000 0.309 88 N C -0.518 175.059 175.510 0.112 0.000 1.006 88 N CA 0.036 53.148 53.050 0.103 0.000 0.678 88 N CB 0.245 38.769 38.487 0.063 0.000 2.012 88 N HN 0.184 nan 8.380 nan 0.000 0.795 89 Q N 1.813 121.713 119.800 0.167 0.000 2.549 89 Q HA 0.026 4.366 4.340 -0.000 0.000 0.347 89 Q C -0.242 175.860 176.000 0.169 0.000 1.081 89 Q CA 0.545 56.476 55.803 0.214 0.000 1.093 89 Q CB 0.324 29.236 28.738 0.290 0.000 1.067 89 Q HN 0.360 nan 8.270 nan 0.000 0.398 90 A N 3.935 126.835 122.820 0.133 0.000 2.507 90 A HA 0.072 4.392 4.320 -0.000 0.000 0.235 90 A C 1.123 178.780 177.584 0.122 0.000 1.070 90 A CA 0.485 52.568 52.037 0.075 0.000 0.768 90 A CB 0.241 19.241 19.000 0.001 0.000 1.011 90 A HN 0.938 nan 8.150 nan 0.000 0.502 91 T N -1.359 113.252 114.554 0.096 0.000 3.037 91 T HA 0.307 4.657 4.350 -0.000 0.000 0.251 91 T C 0.190 174.964 174.700 0.123 0.000 1.079 91 T CA 0.510 62.687 62.100 0.127 0.000 1.067 91 T CB -0.091 68.835 68.868 0.098 0.000 0.948 91 T HN 0.394 nan 8.240 nan 0.000 0.496 92 V N 1.970 121.922 119.914 0.063 0.000 2.483 92 V HA 0.516 4.636 4.120 -0.000 0.000 0.297 92 V C -0.938 175.121 176.094 -0.058 0.000 1.027 92 V CA -1.413 60.904 62.300 0.028 0.000 0.855 92 V CB 1.544 33.353 31.823 -0.024 0.000 0.995 92 V HN 0.417 nan 8.190 nan 0.000 0.424 93 F N 4.793 124.586 119.950 -0.263 0.000 2.380 93 F HA 0.579 5.106 4.527 -0.000 0.000 0.325 93 F C 0.856 176.305 175.800 -0.585 0.000 1.136 93 F CA -0.139 57.603 58.000 -0.430 0.000 1.171 93 F CB 0.862 39.538 39.000 -0.541 0.000 1.230 93 F HN 0.346 nan 8.300 nan 0.000 0.554 94 R N 3.752 123.904 120.500 -0.580 0.000 2.721 94 R HA 0.393 4.733 4.340 -0.000 0.000 0.272 94 R C -0.942 175.207 176.300 -0.252 0.000 1.721 94 R CA -0.763 55.111 56.100 -0.376 0.000 1.325 94 R CB 1.183 31.295 30.300 -0.314 0.000 1.271 94 R HN 0.704 nan 8.270 nan 0.000 0.556 95 A N 1.518 124.293 122.820 -0.074 0.000 2.563 95 A HA 0.205 4.525 4.320 -0.000 0.000 0.256 95 A C 0.936 178.517 177.584 -0.006 0.000 1.056 95 A CA 0.599 52.691 52.037 0.093 0.000 0.775 95 A CB 0.034 19.087 19.000 0.088 0.000 0.973 95 A HN 0.783 nan 8.150 nan 0.000 0.516 96 A N 3.237 126.079 122.820 0.036 0.000 2.827 96 A HA 0.501 4.821 4.320 -0.000 0.000 0.300 96 A C 0.761 178.391 177.584 0.076 0.000 1.237 96 A CA 0.413 52.455 52.037 0.008 0.000 0.964 96 A CB -0.415 18.562 19.000 -0.037 0.000 1.143 96 A HN 1.260 nan 8.150 nan 0.000 0.554 97 S N 2.334 118.118 115.700 0.140 0.000 2.452 97 S HA 0.512 4.982 4.470 -0.000 0.000 0.284 97 S C -2.648 172.042 174.600 0.150 0.000 1.171 97 S CA -1.594 56.721 58.200 0.192 0.000 1.064 97 S CB 0.689 64.071 63.200 0.303 0.000 0.967 97 S HN 0.315 nan 8.310 nan 0.000 0.484 98 P HA 0.094 nan 4.420 nan 0.000 0.266 98 P C 0.767 178.133 177.300 0.110 0.000 1.195 98 P CA 0.257 63.411 63.100 0.091 0.000 0.768 98 P CB 0.862 32.610 31.700 0.079 0.000 0.838 99 V N 0.247 120.219 119.914 0.095 0.000 0.499 99 V HA -0.290 3.830 4.120 -0.000 0.000 0.071 99 V C 0.054 176.269 176.094 0.202 0.000 2.785 99 V CA 1.894 64.259 62.300 0.109 0.000 3.791 99 V CB -2.282 29.591 31.823 0.082 0.000 1.149 99 V HN 0.696 nan 8.190 nan 0.000 1.156 100 Y N 1.697 122.017 120.300 0.033 0.000 2.333 100 Y HA 0.643 5.193 4.550 -0.000 0.000 0.324 100 Y C 0.356 176.286 175.900 0.051 0.000 1.033 100 Y CA -0.483 57.645 58.100 0.047 0.000 1.224 100 Y CB 1.598 40.094 38.460 0.059 0.000 1.120 100 Y HN 0.404 nan 8.280 nan 0.000 0.457 101 Q N 2.634 122.254 119.800 -0.301 0.000 2.165 101 Q HA 0.298 4.638 4.340 -0.000 0.000 0.245 101 Q C -0.118 175.645 176.000 -0.395 0.000 0.841 101 Q CA -0.569 55.078 55.803 -0.260 0.000 1.078 101 Q CB 0.588 29.247 28.738 -0.130 0.000 1.169 101 Q HN 0.299 nan 8.270 nan 0.000 0.475 102 K N 1.161 121.095 120.400 -0.776 0.000 2.185 102 K HA 0.152 4.472 4.320 -0.000 0.000 0.245 102 K C -0.487 175.893 176.600 -0.367 0.000 1.035 102 K CA 0.208 56.169 56.287 -0.545 0.000 0.847 102 K CB 0.372 32.505 32.500 -0.612 0.000 1.056 102 K HN 0.394 nan 8.250 nan 0.000 0.518 103 E N -0.723 119.286 120.200 -0.319 0.000 2.401 103 E HA 0.447 4.797 4.350 -0.000 0.000 0.280 103 E C -1.624 174.765 176.600 -0.351 0.000 1.039 103 E CA -0.691 55.453 56.400 -0.428 0.000 0.814 103 E CB 0.944 30.494 29.700 -0.250 0.000 1.275 103 E HN 0.406 nan 8.360 nan 0.000 0.448 104 F N -1.231 118.630 119.950 -0.150 0.000 2.944 104 F HA 0.400 4.927 4.527 -0.000 0.000 0.324 104 F C -1.938 173.830 175.800 -0.053 0.000 1.151 104 F CA -1.313 56.586 58.000 -0.169 0.000 0.883 104 F CB 0.241 38.990 39.000 -0.419 0.000 1.341 104 F HN 0.167 nan 8.300 nan 0.000 0.456 105 K N 2.288 122.885 120.400 0.329 0.000 2.213 105 K HA 0.737 5.057 4.320 -0.000 0.000 0.270 105 K C -1.265 175.511 176.600 0.293 0.000 1.002 105 K CA -0.759 55.675 56.287 0.245 0.000 0.868 105 K CB 1.768 34.346 32.500 0.131 0.000 1.093 105 K HN 0.604 nan 8.250 nan 0.000 0.454 106 L N 0.157 121.571 121.223 0.318 0.000 2.331 106 L HA 0.564 4.904 4.340 -0.000 0.000 0.268 106 L C -0.308 176.738 176.870 0.293 0.000 1.015 106 L CA -1.231 53.782 54.840 0.289 0.000 0.807 106 L CB -0.152 42.117 42.059 0.349 0.000 1.293 106 L HN 0.644 nan 8.230 nan 0.000 0.451 107 Y N 1.704 122.071 120.300 0.113 0.000 2.724 107 Y HA -0.208 4.342 4.550 -0.000 0.000 0.048 107 Y C -0.511 175.475 175.900 0.144 0.000 1.916 107 Y CA -0.060 58.107 58.100 0.111 0.000 1.248 107 Y CB -1.426 37.102 38.460 0.113 0.000 1.906 107 Y HN 1.037 nan 8.280 nan 0.000 0.287 108 N N 5.613 124.462 118.700 0.249 0.000 2.466 108 N HA 0.281 5.021 4.740 -0.000 0.000 0.263 108 N C -0.840 174.634 175.510 -0.060 0.000 1.178 108 N CA -0.539 52.536 53.050 0.042 0.000 0.983 108 N CB 0.248 38.808 38.487 0.121 0.000 1.331 108 N HN 0.476 nan 8.380 nan 0.000 0.500 109 Y N 3.831 123.714 120.300 -0.695 0.000 2.802 109 Y HA 0.240 4.790 4.550 -0.000 0.000 0.330 109 Y C 1.286 177.080 175.900 -0.177 0.000 1.193 109 Y CA -1.386 56.341 58.100 -0.622 0.000 1.427 109 Y CB -0.488 37.334 38.460 -1.063 0.000 1.357 109 Y HN 0.720 nan 8.280 nan 0.000 0.501 110 R N 2.002 122.448 120.500 -0.090 0.000 2.290 110 R HA -0.363 3.977 4.340 -0.000 0.000 0.210 110 R C 0.846 177.007 176.300 -0.232 0.000 0.919 110 R CA 2.708 58.721 56.100 -0.145 0.000 0.403 110 R CB -1.896 28.318 30.300 -0.144 0.000 0.576 110 R HN 0.759 nan 8.270 nan 0.000 0.261 111 D N 1.267 121.413 120.400 -0.422 0.000 2.404 111 D HA -0.089 4.551 4.640 -0.000 0.000 0.256 111 D C 1.165 177.322 176.300 -0.238 0.000 1.189 111 D CA 1.385 55.189 54.000 -0.327 0.000 0.965 111 D CB -0.245 40.296 40.800 -0.432 0.000 0.901 111 D HN 0.548 nan 8.370 nan 0.000 0.517 112 M N -0.623 118.859 119.600 -0.196 0.000 2.294 112 M HA 0.182 4.662 4.480 -0.000 0.000 0.250 112 M C -0.139 176.126 176.300 -0.057 0.000 1.837 112 M CA -0.843 54.388 55.300 -0.117 0.000 1.801 112 M CB 0.668 33.187 32.600 -0.136 0.000 1.518 112 M HN -0.284 nan 8.290 nan 0.000 0.902 113 K N 2.586 122.971 120.400 -0.024 0.000 3.851 113 K HA -0.162 4.158 4.320 -0.000 0.000 0.284 113 K C -1.295 175.318 176.600 0.021 0.000 1.048 113 K CA 0.643 56.943 56.287 0.022 0.000 0.862 113 K CB -0.838 31.682 32.500 0.033 0.000 1.439 113 K HN 0.684 nan 8.250 nan 0.000 0.446 114 E N -0.084 120.125 120.200 0.014 0.000 2.449 114 E HA 0.397 4.747 4.350 -0.000 0.000 0.254 114 E C -1.031 175.571 176.600 0.005 0.000 0.907 114 E CA -1.258 55.148 56.400 0.010 0.000 0.840 114 E CB 0.550 30.253 29.700 0.005 0.000 1.459 114 E HN 0.244 nan 8.360 nan 0.000 0.407 115 E N 0.671 120.873 120.200 0.004 0.000 2.351 115 E HA 0.101 4.451 4.350 -0.000 0.000 0.266 115 E C -1.032 175.581 176.600 0.022 0.000 1.031 115 E CA 0.470 56.870 56.400 -0.000 0.000 0.911 115 E CB 0.070 29.771 29.700 0.003 0.000 0.986 115 E HN 0.599 nan 8.360 nan 0.000 0.446 116 D N 2.082 122.498 120.400 0.026 0.000 3.118 116 D HA -0.141 4.499 4.640 -0.000 0.000 0.249 116 D C 0.457 176.807 176.300 0.083 0.000 1.031 116 D CA 0.554 54.612 54.000 0.097 0.000 0.905 116 D CB -0.658 40.207 40.800 0.108 0.000 1.006 116 D HN 0.584 nan 8.370 nan 0.000 0.425 117 M N 0.290 119.917 119.600 0.045 0.000 1.694 117 M HA 0.335 4.814 4.480 -0.000 0.000 0.064 117 M C 1.198 177.474 176.300 -0.039 0.000 0.903 117 M CA 1.215 56.529 55.300 0.023 0.000 0.257 117 M CB -0.472 32.132 32.600 0.006 0.000 0.458 117 M HN 0.830 nan 8.290 nan 0.000 0.179 118 G N -1.393 107.379 108.800 -0.046 0.000 2.528 118 G HA2 0.330 4.290 3.960 -0.000 0.000 0.681 118 G HA3 0.330 4.290 3.960 -0.000 0.000 0.681 118 G C -1.501 173.431 174.900 0.053 0.000 1.340 118 G CA -0.389 44.586 45.100 -0.209 0.000 0.855 118 G HN 1.619 nan 8.290 nan 0.000 0.649 119 V N 1.543 121.508 119.914 0.086 0.000 2.966 119 V HA 0.681 4.801 4.120 -0.000 0.000 0.288 119 V C -0.263 175.858 176.094 0.045 0.000 1.380 119 V CA 0.021 62.381 62.300 0.100 0.000 0.966 119 V CB 1.868 33.737 31.823 0.077 0.000 1.115 119 V HN 2.168 nan 8.190 nan 0.000 0.436 120 V N 4.965 124.846 119.914 -0.055 0.000 2.567 120 V HA 0.668 4.788 4.120 -0.000 0.000 0.289 120 V C 0.044 175.978 176.094 -0.266 0.000 1.049 120 V CA -0.481 61.716 62.300 -0.171 0.000 0.969 120 V CB 1.395 32.979 31.823 -0.398 0.000 0.995 120 V HN 0.683 nan 8.190 nan 0.000 0.471 121 I N 4.632 125.161 120.570 -0.068 0.000 2.330 121 I HA 0.384 4.554 4.170 -0.000 0.000 0.286 121 I C -0.675 175.524 176.117 0.138 0.000 1.025 121 I CA -0.252 61.067 61.300 0.032 0.000 1.197 121 I CB 0.485 38.601 38.000 0.192 0.000 1.358 121 I HN 0.611 nan 8.210 nan 0.000 0.467 122 Y N 5.071 125.459 120.300 0.147 0.000 2.336 122 Y HA 0.104 4.654 4.550 -0.000 0.000 0.335 122 Y C 1.597 177.543 175.900 0.077 0.000 1.046 122 Y CA -0.351 57.839 58.100 0.149 0.000 1.198 122 Y CB 0.927 39.446 38.460 0.098 0.000 1.182 122 Y HN 0.610 nan 8.280 nan 0.000 0.502 123 N N 2.549 121.411 118.700 0.271 0.000 2.137 123 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 123 N C -0.250 175.306 175.510 0.077 0.000 1.017 123 N CA 1.127 54.270 53.050 0.155 0.000 0.859 123 N CB 0.149 38.738 38.487 0.170 0.000 1.002 123 N HN 0.766 nan 8.380 nan 0.000 0.428 124 N N -1.299 117.413 118.700 0.020 0.000 3.308 124 N HA -0.002 4.738 4.740 -0.000 0.000 0.276 124 N C -1.169 174.268 175.510 -0.122 0.000 1.533 124 N CA -0.525 52.457 53.050 -0.113 0.000 0.878 124 N CB 0.026 38.368 38.487 -0.241 0.000 1.566 124 N HN -0.228 nan 8.380 nan 0.000 0.546 125 D N -0.587 119.715 120.400 -0.163 0.000 2.407 125 D HA 0.130 4.770 4.640 -0.000 0.000 0.234 125 D C -0.538 175.607 176.300 -0.260 0.000 1.029 125 D CA 1.310 55.206 54.000 -0.173 0.000 0.937 125 D CB -0.151 40.559 40.800 -0.151 0.000 0.882 125 D HN 0.224 nan 8.370 nan 0.000 0.531 126 M N -1.754 117.646 119.600 -0.333 0.000 2.421 126 M HA 0.400 4.880 4.480 -0.000 0.000 0.287 126 M C 0.125 176.170 176.300 -0.425 0.000 1.183 126 M CA -0.692 54.261 55.300 -0.580 0.000 0.916 126 M CB 2.142 34.080 32.600 -1.104 0.000 1.701 126 M HN -0.222 nan 8.290 nan 0.000 0.470 127 A N 3.000 125.576 122.820 -0.406 0.000 2.259 127 A HA 0.108 4.428 4.320 -0.000 0.000 0.212 127 A C 0.398 177.959 177.584 -0.038 0.000 1.178 127 A CA 0.286 52.191 52.037 -0.220 0.000 0.734 127 A CB -1.072 17.859 19.000 -0.115 0.000 0.774 127 A HN 0.707 nan 8.150 nan 0.000 0.481 128 F N 0.479 120.386 119.950 -0.072 0.000 2.580 128 F HA -0.019 4.508 4.527 -0.000 0.000 0.398 128 F C -1.309 174.517 175.800 0.043 0.000 1.023 128 F CA -1.602 56.392 58.000 -0.010 0.000 1.188 128 F CB 0.280 39.291 39.000 0.019 0.000 1.005 128 F HN 0.209 nan 8.300 nan 0.000 0.546 129 P HA 0.115 nan 4.420 nan 0.000 0.339 129 P C 0.361 177.854 177.300 0.322 0.000 1.413 129 P CA 0.664 63.892 63.100 0.213 0.000 0.833 129 P CB 0.443 32.223 31.700 0.134 0.000 2.004 130 T N -4.058 110.676 114.554 0.300 0.000 3.434 130 T HA 0.001 4.351 4.350 -0.000 0.000 0.279 130 T C 1.681 176.479 174.700 0.164 0.000 0.955 130 T CA 0.360 62.662 62.100 0.336 0.000 1.048 130 T CB -1.361 67.771 68.868 0.439 0.000 1.186 130 T HN 0.115 nan 8.240 nan 0.000 0.485 131 T N 3.403 118.029 114.554 0.120 0.000 2.731 131 T HA -0.156 4.194 4.350 -0.000 0.000 0.263 131 T C -0.700 174.032 174.700 0.053 0.000 1.033 131 T CA 2.343 64.478 62.100 0.058 0.000 1.160 131 T CB -0.969 67.939 68.868 0.068 0.000 0.849 131 T HN 0.387 nan 8.240 nan 0.000 0.469 132 P HA 0.030 nan 4.420 nan 0.000 0.219 132 P C 1.499 178.825 177.300 0.043 0.000 1.154 132 P CA 1.139 64.268 63.100 0.049 0.000 0.826 132 P CB -0.261 31.449 31.700 0.017 0.000 0.795 133 T N 0.878 115.455 114.554 0.039 0.000 2.803 133 T HA -0.072 4.278 4.350 -0.000 0.000 0.269 133 T C 1.885 176.592 174.700 0.013 0.000 1.052 133 T CA 1.105 63.201 62.100 -0.007 0.000 1.136 133 T CB -0.649 68.186 68.868 -0.054 0.000 0.864 133 T HN 0.070 nan 8.240 nan 0.000 0.467 134 L N 0.423 121.647 121.223 0.002 0.000 2.095 134 L HA 0.024 4.364 4.340 -0.000 0.000 0.204 134 L C 2.563 179.484 176.870 0.085 0.000 1.080 134 L CA 1.151 55.979 54.840 -0.021 0.000 0.759 134 L CB -0.537 41.462 42.059 -0.100 0.000 0.914 134 L HN 0.270 nan 8.230 nan 0.000 0.439 135 E N 0.283 120.551 120.200 0.112 0.000 2.265 135 E HA -0.226 4.123 4.350 -0.000 0.000 0.196 135 E C 2.032 178.796 176.600 0.273 0.000 0.996 135 E CA 0.768 57.315 56.400 0.244 0.000 0.832 135 E CB -0.078 29.771 29.700 0.249 0.000 0.756 135 E HN 0.276 nan 8.360 nan 0.000 0.491 136 L N -0.221 121.099 121.223 0.162 0.000 2.044 136 L HA -0.076 4.264 4.340 -0.000 0.000 0.205 136 L C 1.777 178.664 176.870 0.029 0.000 1.075 136 L CA 1.648 56.528 54.840 0.066 0.000 0.747 136 L CB -0.203 41.861 42.059 0.008 0.000 0.903 136 L HN -0.039 nan 8.230 nan 0.000 0.435 137 F N -0.212 119.713 119.950 -0.041 0.000 2.270 137 F HA 0.145 4.672 4.527 -0.000 0.000 0.295 137 F C 2.432 178.249 175.800 0.027 0.000 1.087 137 F CA 0.817 58.786 58.000 -0.052 0.000 1.365 137 F CB -0.988 37.933 39.000 -0.131 0.000 1.056 137 F HN 0.116 nan 8.300 nan 0.000 0.506 138 A N -0.348 122.652 122.820 0.299 0.000 2.272 138 A HA 0.135 4.455 4.320 -0.000 0.000 0.213 138 A C 2.037 179.916 177.584 0.493 0.000 1.183 138 A CA 1.470 53.699 52.037 0.321 0.000 0.719 138 A CB -0.982 18.113 19.000 0.159 0.000 0.771 138 A HN 0.314 nan 8.150 nan 0.000 0.484 139 A N -1.465 121.561 122.820 0.343 0.000 1.988 139 A HA 0.195 4.515 4.320 -0.000 0.000 0.201 139 A C 1.880 179.493 177.584 0.048 0.000 1.410 139 A CA 0.654 52.829 52.037 0.231 0.000 0.832 139 A CB -0.170 18.860 19.000 0.051 0.000 0.981 139 A HN 0.262 nan 8.150 nan 0.000 0.492 140 E N 0.635 120.815 120.200 -0.033 0.000 2.070 140 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 140 E C 2.010 178.549 176.600 -0.102 0.000 1.004 140 E CA 1.338 57.677 56.400 -0.101 0.000 0.805 140 E CB -0.405 29.189 29.700 -0.176 0.000 0.744 140 E HN 0.619 nan 8.360 nan 0.000 0.451 141 L N 0.262 121.410 121.223 -0.125 0.000 1.989 141 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 141 L C 2.628 179.311 176.870 -0.311 0.000 1.071 141 L CA 1.474 56.124 54.840 -0.316 0.000 0.749 141 L CB -0.597 41.051 42.059 -0.686 0.000 0.890 141 L HN 0.076 nan 8.230 nan 0.000 0.431 142 A N -0.675 122.070 122.820 -0.125 0.000 1.978 142 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 142 A C 2.276 179.856 177.584 -0.007 0.000 1.170 142 A CA 1.930 54.022 52.037 0.091 0.000 0.636 142 A CB -0.506 18.709 19.000 0.358 0.000 0.810 142 A HN 0.508 nan 8.150 nan 0.000 0.448 143 E N -0.484 119.691 120.200 -0.040 0.000 2.072 143 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 143 E C 1.922 178.463 176.600 -0.098 0.000 0.982 143 E CA 0.745 57.108 56.400 -0.062 0.000 0.803 143 E CB -0.136 29.524 29.700 -0.067 0.000 0.755 143 E HN 0.613 nan 8.360 nan 0.000 0.453 144 L N 0.960 122.108 121.223 -0.124 0.000 1.994 144 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 144 L C 2.585 179.350 176.870 -0.176 0.000 1.071 144 L CA 1.410 56.169 54.840 -0.136 0.000 0.745 144 L CB -0.384 41.596 42.059 -0.131 0.000 0.892 144 L HN 0.057 nan 8.230 nan 0.000 0.431 145 K N 0.806 121.060 120.400 -0.243 0.000 2.127 145 K HA -0.290 4.030 4.320 -0.000 0.000 0.208 145 K C 1.863 178.299 176.600 -0.273 0.000 1.047 145 K CA 2.204 58.272 56.287 -0.365 0.000 0.927 145 K CB -0.276 31.852 32.500 -0.622 0.000 0.716 145 K HN 0.396 nan 8.250 nan 0.000 0.450 146 E N -0.033 120.066 120.200 -0.169 0.000 2.107 146 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 146 E C 1.877 178.422 176.600 -0.092 0.000 0.982 146 E CA 1.488 57.831 56.400 -0.095 0.000 0.809 146 E CB -0.183 29.491 29.700 -0.043 0.000 0.756 146 E HN 0.483 nan 8.360 nan 0.000 0.459 147 I N 0.515 121.023 120.570 -0.103 0.000 2.286 147 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 147 I C 2.363 178.410 176.117 -0.115 0.000 1.104 147 I CA 0.751 61.992 61.300 -0.098 0.000 1.397 147 I CB -0.249 37.693 38.000 -0.097 0.000 1.072 147 I HN 0.187 nan 8.210 nan 0.000 0.417 148 I N 0.099 120.585 120.570 -0.139 0.000 2.163 148 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 148 I C 2.747 178.782 176.117 -0.136 0.000 1.085 148 I CA 1.415 62.622 61.300 -0.154 0.000 1.347 148 I CB -0.320 37.576 38.000 -0.173 0.000 1.044 148 I HN 0.188 nan 8.210 nan 0.000 0.408 149 S N 0.153 115.779 115.700 -0.122 0.000 2.399 149 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 149 S C 2.007 176.570 174.600 -0.062 0.000 1.022 149 S CA 1.002 59.153 58.200 -0.082 0.000 0.983 149 S CB -0.099 63.062 63.200 -0.066 0.000 0.803 149 S HN 0.235 nan 8.310 nan 0.000 0.480 150 V N 2.078 121.952 119.914 -0.068 0.000 2.358 150 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 150 V C 2.285 178.340 176.094 -0.064 0.000 1.047 150 V CA 1.846 64.113 62.300 -0.055 0.000 1.035 150 V CB -0.848 30.942 31.823 -0.056 0.000 0.658 150 V HN 0.567 nan 8.190 nan 0.000 0.452 151 N N -0.107 118.537 118.700 -0.094 0.000 2.051 151 N HA -0.213 4.527 4.740 -0.000 0.000 0.192 151 N C 1.987 177.439 175.510 -0.098 0.000 1.049 151 N CA 1.746 54.725 53.050 -0.117 0.000 0.845 151 N CB -0.041 38.331 38.487 -0.192 0.000 1.031 151 N HN 0.572 nan 8.380 nan 0.000 0.425 152 Q N 0.703 120.440 119.800 -0.105 0.000 2.045 152 Q HA -0.252 4.088 4.340 -0.000 0.000 0.215 152 Q C 1.803 177.802 176.000 -0.001 0.000 1.026 152 Q CA 1.817 57.597 55.803 -0.038 0.000 0.885 152 Q CB -0.515 28.209 28.738 -0.023 0.000 0.984 152 Q HN 0.463 nan 8.270 nan 0.000 0.414 153 N N 0.347 119.041 118.700 -0.011 0.000 2.132 153 N HA -0.186 4.554 4.740 -0.000 0.000 0.191 153 N C 1.609 177.119 175.510 -0.000 0.000 1.015 153 N CA 1.400 54.449 53.050 -0.002 0.000 0.864 153 N CB -0.294 38.188 38.487 -0.008 0.000 1.006 153 N HN 0.331 nan 8.380 nan 0.000 0.430 154 A N 0.792 123.607 122.820 -0.009 0.000 2.259 154 A HA -0.098 4.222 4.320 -0.000 0.000 0.212 154 A C 1.734 179.327 177.584 0.015 0.000 1.178 154 A CA 0.895 52.929 52.037 -0.005 0.000 0.734 154 A CB -0.037 18.952 19.000 -0.019 0.000 0.774 154 A HN 0.180 nan 8.150 nan 0.000 0.481 155 Q N -0.463 119.357 119.800 0.034 0.000 2.403 155 Q HA 0.067 4.407 4.340 -0.000 0.000 0.203 155 Q C 1.116 177.137 176.000 0.035 0.000 0.932 155 Q CA 0.778 56.617 55.803 0.059 0.000 0.945 155 Q CB -0.048 28.754 28.738 0.107 0.000 1.045 155 Q HN 0.686 nan 8.270 nan 0.000 0.511 156 K N 0.379 120.791 120.400 0.020 0.000 2.400 156 K HA 0.018 4.338 4.320 -0.000 0.000 0.194 156 K C 0.512 177.112 176.600 0.001 0.000 1.033 156 K CA 0.848 57.140 56.287 0.009 0.000 1.021 156 K CB 0.619 33.122 32.500 0.004 0.000 0.808 156 K HN 0.136 nan 8.250 nan 0.000 0.505 157 T N -0.376 114.180 114.554 0.003 0.000 3.624 157 T HA 0.269 4.619 4.350 -0.000 0.000 0.244 157 T C -2.780 171.923 174.700 0.005 0.000 1.063 157 T CA -1.593 60.506 62.100 -0.003 0.000 1.252 157 T CB 0.594 69.457 68.868 -0.009 0.000 1.021 157 T HN -0.158 nan 8.240 nan 0.000 0.590 158 P HA 0.566 nan 4.420 nan 0.000 0.290 158 P C -0.244 177.067 177.300 0.019 0.000 1.276 158 P CA -0.207 62.905 63.100 0.020 0.000 0.808 158 P CB 1.636 33.349 31.700 0.021 0.000 0.966 159 V N 1.438 121.373 119.914 0.035 0.000 3.393 159 V HA -0.201 3.919 4.120 -0.000 0.000 0.487 159 V C -0.519 175.604 176.094 0.048 0.000 0.682 159 V CA 0.102 62.428 62.300 0.043 0.000 2.033 159 V CB -1.277 30.556 31.823 0.018 0.000 2.477 159 V HN 0.734 nan 8.190 nan 0.000 0.503 160 L N 5.554 126.837 121.223 0.100 0.000 2.493 160 L HA 0.718 5.058 4.340 -0.000 0.000 0.265 160 L C -0.896 176.083 176.870 0.181 0.000 0.954 160 L CA -0.644 54.264 54.840 0.113 0.000 0.844 160 L CB 1.848 43.980 42.059 0.122 0.000 1.302 160 L HN 0.722 nan 8.230 nan 0.000 0.405 161 I N 4.310 124.945 120.570 0.107 0.000 2.493 161 I HA 0.480 4.650 4.170 -0.000 0.000 0.298 161 I C -0.253 175.941 176.117 0.129 0.000 0.998 161 I CA -0.731 60.630 61.300 0.102 0.000 1.137 161 I CB 2.042 40.061 38.000 0.033 0.000 1.310 161 I HN 0.529 nan 8.210 nan 0.000 0.445 162 R N 4.913 125.513 120.500 0.167 0.000 2.288 162 R HA 0.627 4.966 4.340 -0.000 0.000 0.326 162 R C -0.944 175.406 176.300 0.084 0.000 0.959 162 R CA -0.496 55.702 56.100 0.164 0.000 0.834 162 R CB 1.438 31.927 30.300 0.314 0.000 1.157 162 R HN 0.776 nan 8.270 nan 0.000 0.470 163 A N 4.077 126.923 122.820 0.044 0.000 2.269 163 A HA 0.126 4.446 4.320 -0.000 0.000 0.302 163 A C 0.336 177.958 177.584 0.063 0.000 1.266 163 A CA -0.575 51.476 52.037 0.024 0.000 0.894 163 A CB 0.646 19.629 19.000 -0.028 0.000 1.147 163 A HN 0.941 nan 8.150 nan 0.000 0.537 164 N N 1.859 120.612 118.700 0.088 0.000 2.182 164 N HA -0.034 4.706 4.740 -0.000 0.000 0.186 164 N C -0.439 175.134 175.510 0.106 0.000 1.036 164 N CA 1.070 54.175 53.050 0.091 0.000 0.850 164 N CB 0.153 38.695 38.487 0.091 0.000 1.010 164 N HN 0.660 nan 8.380 nan 0.000 0.432 165 D N -0.286 120.207 120.400 0.154 0.000 2.249 165 D HA 0.232 4.872 4.640 -0.000 0.000 0.246 165 D C -0.535 175.895 176.300 0.217 0.000 1.114 165 D CA 0.113 54.215 54.000 0.170 0.000 0.854 165 D CB 0.835 41.743 40.800 0.180 0.000 1.132 165 D HN 0.246 nan 8.370 nan 0.000 0.461 166 N N 1.973 120.766 118.700 0.155 0.000 2.305 166 N HA 0.005 4.745 4.740 -0.000 0.000 0.248 166 N C 0.996 176.571 175.510 0.109 0.000 1.290 166 N CA -0.184 52.956 53.050 0.149 0.000 0.873 166 N CB 0.527 39.072 38.487 0.098 0.000 1.261 166 N HN 0.347 nan 8.380 nan 0.000 0.504 167 N N 1.142 119.912 118.700 0.117 0.000 2.018 167 N HA -0.284 4.456 4.740 -0.000 0.000 0.197 167 N C 1.445 176.996 175.510 0.069 0.000 1.071 167 N CA 1.799 54.911 53.050 0.103 0.000 0.887 167 N CB 0.122 38.698 38.487 0.149 0.000 1.077 167 N HN 0.272 nan 8.380 nan 0.000 0.469 168 Q N 0.799 120.621 119.800 0.038 0.000 2.263 168 Q HA 0.150 4.490 4.340 -0.000 0.000 0.196 168 Q C 1.441 177.333 176.000 -0.180 0.000 0.965 168 Q CA 0.278 55.998 55.803 -0.138 0.000 0.851 168 Q CB -0.277 28.199 28.738 -0.436 0.000 0.948 168 Q HN 0.439 nan 8.270 nan 0.000 0.516 169 L N 0.899 121.972 121.223 -0.250 0.000 2.671 169 L HA 0.204 4.544 4.340 -0.000 0.000 0.188 169 L C -0.066 176.919 176.870 0.193 0.000 1.165 169 L CA 0.402 55.201 54.840 -0.068 0.000 0.926 169 L CB 0.734 42.668 42.059 -0.208 0.000 1.664 169 L HN 0.452 nan 8.230 nan 0.000 0.512 170 S N -1.238 114.719 115.700 0.429 0.000 2.697 170 S HA 0.241 4.710 4.470 -0.000 0.000 0.313 170 S C -0.699 173.980 174.600 0.131 0.000 0.954 170 S CA -0.966 57.396 58.200 0.271 0.000 0.831 170 S CB -0.219 63.052 63.200 0.119 0.000 1.030 170 S HN 0.398 nan 8.310 nan 0.000 0.466 171 L N 2.279 123.358 121.223 -0.240 0.000 2.360 171 L HA 0.298 4.638 4.340 -0.000 0.000 0.161 171 L C 1.940 178.832 176.870 0.037 0.000 0.874 171 L CA 0.253 54.971 54.840 -0.203 0.000 1.257 171 L CB -0.595 41.347 42.059 -0.195 0.000 1.645 171 L HN 1.137 nan 8.230 nan 0.000 0.442 172 K N -1.225 119.276 120.400 0.169 0.000 3.385 172 K HA -0.270 4.050 4.320 -0.000 0.000 0.311 172 K C 1.328 177.961 176.600 0.055 0.000 1.225 172 K CA 1.744 58.083 56.287 0.088 0.000 0.975 172 K CB -0.450 32.059 32.500 0.014 0.000 1.256 172 K HN 0.600 nan 8.250 nan 0.000 0.418 173 Q N -1.551 118.287 119.800 0.064 0.000 2.586 173 Q HA 0.230 4.570 4.340 -0.000 0.000 0.243 173 Q C 1.676 177.698 176.000 0.038 0.000 0.846 173 Q CA 1.023 56.849 55.803 0.038 0.000 0.959 173 Q CB 0.321 29.086 28.738 0.045 0.000 1.227 173 Q HN 0.175 nan 8.270 nan 0.000 0.611 174 V N 0.971 120.907 119.914 0.038 0.000 2.407 174 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 174 V C 1.862 177.923 176.094 -0.055 0.000 1.055 174 V CA 1.741 64.034 62.300 -0.011 0.000 1.049 174 V CB -0.606 31.203 31.823 -0.023 0.000 0.662 174 V HN 0.317 nan 8.190 nan 0.000 0.455 175 Y N 0.566 120.877 120.300 0.020 0.000 2.184 175 Y HA -0.149 4.401 4.550 -0.000 0.000 0.290 175 Y C 2.485 178.235 175.900 -0.250 0.000 1.129 175 Y CA 1.728 59.823 58.100 -0.008 0.000 1.144 175 Y CB -0.359 38.049 38.460 -0.087 0.000 0.995 175 Y HN 0.297 nan 8.280 nan 0.000 0.513 176 N N 0.076 118.739 118.700 -0.061 0.000 2.348 176 N HA -0.210 4.530 4.740 -0.000 0.000 0.185 176 N C 1.690 177.176 175.510 -0.041 0.000 1.019 176 N CA 1.214 54.178 53.050 -0.143 0.000 0.880 176 N CB -0.334 38.110 38.487 -0.073 0.000 0.965 176 N HN 0.493 nan 8.380 nan 0.000 0.437 177 Q N 0.189 120.007 119.800 0.029 0.000 2.224 177 Q HA -0.129 4.211 4.340 -0.000 0.000 0.203 177 Q C -0.220 175.877 176.000 0.162 0.000 0.970 177 Q CA 0.266 56.110 55.803 0.069 0.000 0.865 177 Q CB -0.277 28.491 28.738 0.049 0.000 0.922 177 Q HN 0.492 nan 8.270 nan 0.000 0.445 178 Y N 1.975 122.299 120.300 0.039 0.000 3.029 178 Y HA -0.326 4.224 4.550 -0.000 0.000 0.220 178 Y C 0.716 176.630 175.900 0.023 0.000 1.079 178 Y CA 0.065 58.193 58.100 0.047 0.000 0.772 178 Y CB -0.460 38.040 38.460 0.066 0.000 1.094 178 Y HN 0.482 nan 8.280 nan 0.000 0.423 179 E N 0.859 121.137 120.200 0.131 0.000 2.048 179 E HA -0.216 4.134 4.350 -0.000 0.000 0.202 179 E C 2.189 178.805 176.600 0.028 0.000 1.021 179 E CA 1.216 57.652 56.400 0.059 0.000 0.825 179 E CB -0.318 29.400 29.700 0.029 0.000 0.756 179 E HN 0.830 nan 8.360 nan 0.000 0.454 180 G N 0.313 109.105 108.800 -0.014 0.000 2.299 180 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.237 180 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.237 180 G C 0.709 175.586 174.900 -0.037 0.000 1.027 180 G CA 0.358 45.425 45.100 -0.053 0.000 0.619 180 G HN 0.209 nan 8.290 nan 0.000 0.513 181 N N 1.968 120.657 118.700 -0.018 0.000 2.362 181 N HA 0.524 5.264 4.740 -0.000 0.000 0.211 181 N C 0.591 176.092 175.510 -0.015 0.000 1.170 181 N CA 1.309 54.350 53.050 -0.014 0.000 0.828 181 N CB 0.462 38.946 38.487 -0.006 0.000 1.034 181 N HN 1.555 nan 8.380 nan 0.000 0.475 182 A N 0.484 123.292 122.820 -0.020 0.000 2.440 182 A HA 0.291 4.611 4.320 -0.000 0.000 0.298 182 A C -2.642 174.930 177.584 -0.019 0.000 0.955 182 A CA -1.030 50.997 52.037 -0.017 0.000 0.581 182 A CB -0.034 18.959 19.000 -0.010 0.000 1.424 182 A HN 0.013 nan 8.150 nan 0.000 0.484 183 P HA 0.404 nan 4.420 nan 0.000 0.270 183 P C 0.093 177.385 177.300 -0.014 0.000 1.227 183 P CA -0.081 63.013 63.100 -0.010 0.000 0.788 183 P CB 0.125 31.825 31.700 -0.001 0.000 0.926 184 V N 1.262 121.166 119.914 -0.016 0.000 2.924 184 V HA 0.155 4.275 4.120 -0.000 0.000 0.305 184 V C 0.818 176.894 176.094 -0.031 0.000 1.073 184 V CA 0.166 62.431 62.300 -0.058 0.000 1.098 184 V CB 0.014 31.748 31.823 -0.148 0.000 1.000 184 V HN 0.340 nan 8.190 nan 0.000 0.484 185 I N 3.423 123.978 120.570 -0.026 0.000 2.534 185 I HA 0.324 4.494 4.170 -0.000 0.000 0.286 185 I C -1.322 174.853 176.117 0.097 0.000 1.094 185 I CA -0.183 61.133 61.300 0.027 0.000 1.055 185 I CB 1.844 39.851 38.000 0.011 0.000 1.225 185 I HN 0.476 nan 8.210 nan 0.000 0.435 186 F N 6.905 126.820 119.950 -0.059 0.000 2.361 186 F HA 0.800 5.327 4.527 -0.000 0.000 0.364 186 F C -0.189 175.610 175.800 -0.002 0.000 1.117 186 F CA -0.838 57.138 58.000 -0.041 0.000 1.071 186 F CB 1.071 40.052 39.000 -0.032 0.000 1.188 186 F HN 0.446 nan 8.300 nan 0.000 0.464 187 A N 4.515 127.133 122.820 -0.336 0.000 2.408 187 A HA 0.580 4.900 4.320 -0.000 0.000 0.295 187 A C -1.199 176.264 177.584 -0.200 0.000 1.040 187 A CA -0.365 51.526 52.037 -0.244 0.000 0.707 187 A CB 0.722 19.665 19.000 -0.095 0.000 1.235 187 A HN 0.812 nan 8.150 nan 0.000 0.418 188 H N 0.974 119.859 119.070 -0.308 0.000 3.394 188 H HA 0.217 4.773 4.556 -0.000 0.000 0.256 188 H C 0.642 175.887 175.328 -0.138 0.000 1.180 188 H CA 0.832 56.743 56.048 -0.228 0.000 1.064 188 H CB 0.053 29.646 29.762 -0.282 0.000 1.854 188 H HN 1.025 nan 8.280 nan 0.000 0.731 189 E N -0.958 119.127 120.200 -0.192 0.000 5.171 189 E HA -0.361 3.989 4.350 -0.000 0.000 0.184 189 E C 1.329 177.797 176.600 -0.220 0.000 1.101 189 E CA 1.496 57.774 56.400 -0.203 0.000 2.026 189 E CB -1.452 28.113 29.700 -0.224 0.000 1.810 189 E HN 0.448 nan 8.360 nan 0.000 0.414 190 A N 0.889 123.503 122.820 -0.343 0.000 1.968 190 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 190 A C 1.143 178.671 177.584 -0.093 0.000 1.169 190 A CA 0.723 52.629 52.037 -0.219 0.000 0.638 190 A CB -0.267 18.584 19.000 -0.249 0.000 0.812 190 A HN 0.240 nan 8.150 nan 0.000 0.446 191 L N 1.526 122.703 121.223 -0.077 0.000 2.559 191 L HA 0.103 4.443 4.340 -0.000 0.000 0.282 191 L C -0.232 176.636 176.870 -0.005 0.000 1.232 191 L CA 0.021 54.852 54.840 -0.014 0.000 0.885 191 L CB -0.057 41.984 42.059 -0.030 0.000 1.131 191 L HN 0.579 nan 8.230 nan 0.000 0.498 192 D N -0.263 120.151 120.400 0.023 0.000 2.419 192 D HA 0.312 4.952 4.640 -0.000 0.000 0.234 192 D C -0.254 176.066 176.300 0.032 0.000 1.014 192 D CA -0.856 53.154 54.000 0.018 0.000 0.919 192 D CB 1.281 42.089 40.800 0.014 0.000 1.366 192 D HN 0.407 nan 8.370 nan 0.000 0.490 193 S N 0.560 116.273 115.700 0.022 0.000 3.570 193 S HA 0.107 4.577 4.470 -0.000 0.000 0.259 193 S C -0.025 174.590 174.600 0.026 0.000 1.150 193 S CA -0.138 58.075 58.200 0.023 0.000 1.139 193 S CB -0.502 62.706 63.200 0.012 0.000 1.624 193 S HN 0.636 nan 8.310 nan 0.000 0.525 194 D N 0.254 120.677 120.400 0.038 0.000 3.871 194 D HA -0.088 4.552 4.640 -0.000 0.000 0.394 194 D C 0.869 177.206 176.300 0.061 0.000 0.545 194 D CA 0.435 54.459 54.000 0.040 0.000 0.838 194 D CB -0.535 40.288 40.800 0.038 0.000 1.613 194 D HN 0.468 nan 8.370 nan 0.000 0.193 195 S N 0.185 115.934 115.700 0.082 0.000 2.348 195 S HA 0.105 4.575 4.470 -0.000 0.000 0.221 195 S C 1.300 175.967 174.600 0.113 0.000 1.033 195 S CA 0.695 58.970 58.200 0.126 0.000 1.010 195 S CB 0.444 63.759 63.200 0.191 0.000 0.891 195 S HN 0.334 nan 8.310 nan 0.000 0.442 196 I N 0.755 121.383 120.570 0.096 0.000 2.648 196 I HA 0.500 4.670 4.170 -0.000 0.000 0.304 196 I C -0.348 175.763 176.117 -0.010 0.000 1.009 196 I CA -0.465 60.864 61.300 0.047 0.000 1.114 196 I CB 1.920 39.956 38.000 0.059 0.000 1.293 196 I HN 0.147 nan 8.210 nan 0.000 0.449 197 E N 3.994 124.157 120.200 -0.061 0.000 2.343 197 E HA 0.385 4.735 4.350 -0.000 0.000 0.288 197 E C -2.042 174.368 176.600 -0.316 0.000 0.907 197 E CA -0.486 55.778 56.400 -0.228 0.000 0.792 197 E CB 2.118 31.657 29.700 -0.268 0.000 1.275 197 E HN 0.317 nan 8.360 nan 0.000 0.402 198 V N 5.351 125.054 119.914 -0.352 0.000 2.334 198 V HA 0.448 4.568 4.120 -0.000 0.000 0.281 198 V C -0.625 175.286 176.094 -0.306 0.000 1.016 198 V CA -0.508 61.660 62.300 -0.220 0.000 0.832 198 V CB 0.199 31.975 31.823 -0.079 0.000 0.999 198 V HN 0.497 nan 8.190 nan 0.000 0.439 199 F N 2.861 122.812 119.950 0.002 0.000 2.404 199 F HA 0.522 5.049 4.527 -0.000 0.000 0.339 199 F C 0.689 176.488 175.800 -0.002 0.000 1.105 199 F CA -0.828 57.172 58.000 0.000 0.000 1.087 199 F CB 1.145 40.143 39.000 -0.002 0.000 1.143 199 F HN 0.263 nan 8.300 nan 0.000 0.491 200 K N 1.386 121.888 120.400 0.170 0.000 2.262 200 K HA 0.336 4.656 4.320 -0.000 0.000 0.282 200 K C -0.193 176.464 176.600 0.094 0.000 1.066 200 K CA -0.222 56.124 56.287 0.098 0.000 0.901 200 K CB 0.865 33.401 32.500 0.060 0.000 1.089 200 K HN 0.637 nan 8.250 nan 0.000 0.476 201 T N 1.230 115.824 114.554 0.067 0.000 3.293 201 T HA 0.003 4.353 4.350 -0.000 0.000 0.276 201 T C -0.260 174.455 174.700 0.025 0.000 1.003 201 T CA -0.655 61.468 62.100 0.039 0.000 0.916 201 T CB -0.366 68.517 68.868 0.024 0.000 1.134 201 T HN 0.614 nan 8.240 nan 0.000 0.530 202 D N 1.234 121.652 120.400 0.030 0.000 2.341 202 D HA 0.379 5.019 4.640 -0.000 0.000 0.245 202 D C -0.381 175.933 176.300 0.022 0.000 1.106 202 D CA -0.570 53.446 54.000 0.027 0.000 0.905 202 D CB 1.450 42.269 40.800 0.032 0.000 1.202 202 D HN 0.187 nan 8.370 nan 0.000 0.426 203 A N 3.140 125.973 122.820 0.022 0.000 2.258 203 A HA 0.462 4.782 4.320 -0.000 0.000 0.316 203 A C -2.175 175.424 177.584 0.025 0.000 1.279 203 A CA -1.393 50.651 52.037 0.011 0.000 0.876 203 A CB 0.527 19.523 19.000 -0.007 0.000 1.170 203 A HN 0.545 nan 8.150 nan 0.000 0.520 204 P HA -0.164 nan 4.420 nan 0.000 0.263 204 P C -0.878 176.448 177.300 0.043 0.000 1.168 204 P CA 0.615 63.739 63.100 0.040 0.000 0.759 204 P CB 0.176 31.886 31.700 0.017 0.000 0.782 205 Y N 4.104 124.396 120.300 -0.012 0.000 2.585 205 Y HA 0.230 4.780 4.550 -0.000 0.000 0.354 205 Y C 1.136 177.026 175.900 -0.017 0.000 1.024 205 Y CA -0.116 57.975 58.100 -0.015 0.000 1.321 205 Y CB 0.199 38.651 38.460 -0.013 0.000 1.151 205 Y HN 0.195 nan 8.280 nan 0.000 0.525 206 V N 2.631 122.320 119.914 -0.375 0.000 3.427 206 V HA 0.072 4.192 4.120 -0.000 0.000 0.305 206 V C 1.054 176.934 176.094 -0.356 0.000 1.412 206 V CA 0.377 62.533 62.300 -0.239 0.000 1.086 206 V CB -0.292 31.446 31.823 -0.141 0.000 0.964 206 V HN 0.555 nan 8.190 nan 0.000 0.439 207 V N 0.807 120.254 119.914 -0.778 0.000 2.828 207 V HA -0.161 3.959 4.120 -0.000 0.000 0.260 207 V C 1.920 177.900 176.094 -0.190 0.000 1.101 207 V CA 2.310 64.290 62.300 -0.533 0.000 1.123 207 V CB -0.806 30.599 31.823 -0.695 0.000 0.704 207 V HN 0.632 nan 8.190 nan 0.000 0.493 208 D N -0.844 119.537 120.400 -0.033 0.000 2.398 208 D HA 0.086 4.726 4.640 -0.000 0.000 0.210 208 D C 1.859 178.177 176.300 0.030 0.000 1.094 208 D CA 0.216 54.264 54.000 0.081 0.000 0.839 208 D CB 0.516 41.449 40.800 0.221 0.000 0.963 208 D HN 0.418 nan 8.370 nan 0.000 0.506 209 K N -0.117 120.279 120.400 -0.007 0.000 2.348 209 K HA 0.235 4.555 4.320 -0.000 0.000 0.194 209 K C 1.978 178.559 176.600 -0.033 0.000 1.052 209 K CA -0.018 56.264 56.287 -0.010 0.000 1.004 209 K CB 0.893 33.388 32.500 -0.009 0.000 0.873 209 K HN 0.002 nan 8.250 nan 0.000 0.523 210 L N 0.737 121.923 121.223 -0.062 0.000 2.068 210 L HA -0.098 4.242 4.340 -0.000 0.000 0.204 210 L C 2.110 178.941 176.870 -0.065 0.000 1.076 210 L CA 1.073 55.869 54.840 -0.075 0.000 0.753 210 L CB -0.413 41.581 42.059 -0.110 0.000 0.910 210 L HN 0.202 nan 8.230 nan 0.000 0.439 211 N N 0.503 119.164 118.700 -0.064 0.000 2.205 211 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 211 N C 1.696 177.190 175.510 -0.025 0.000 1.015 211 N CA 1.326 54.344 53.050 -0.054 0.000 0.862 211 N CB 0.028 38.489 38.487 -0.043 0.000 0.986 211 N HN 0.288 nan 8.380 nan 0.000 0.429 212 A N -0.597 122.216 122.820 -0.012 0.000 2.119 212 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 212 A C 2.097 179.688 177.584 0.011 0.000 1.153 212 A CA 0.823 52.864 52.037 0.006 0.000 0.692 212 A CB -0.303 18.703 19.000 0.009 0.000 0.799 212 A HN 0.294 nan 8.150 nan 0.000 0.458 213 Q N 0.005 119.802 119.800 -0.005 0.000 2.089 213 Q HA -0.018 4.322 4.340 -0.000 0.000 0.195 213 Q C 1.924 177.934 176.000 0.017 0.000 0.963 213 Q CA 1.014 56.816 55.803 -0.001 0.000 0.834 213 Q CB -0.299 28.423 28.738 -0.027 0.000 0.906 213 Q HN 0.570 nan 8.270 nan 0.000 0.452 214 K N 0.783 121.181 120.400 -0.003 0.000 2.044 214 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 214 K C 1.667 178.332 176.600 0.108 0.000 1.049 214 K CA 1.154 57.450 56.287 0.016 0.000 0.927 214 K CB -0.130 32.341 32.500 -0.047 0.000 0.713 214 K HN 0.219 nan 8.250 nan 0.000 0.443 215 N N 0.577 119.325 118.700 0.079 0.000 2.205 215 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 215 N C 1.660 177.277 175.510 0.177 0.000 1.015 215 N CA 1.250 54.376 53.050 0.128 0.000 0.862 215 N CB -0.145 38.382 38.487 0.067 0.000 0.986 215 N HN 0.221 nan 8.380 nan 0.000 0.429 216 A N 0.805 123.696 122.820 0.119 0.000 1.832 216 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 216 A C 2.503 180.172 177.584 0.141 0.000 1.204 216 A CA 1.155 53.255 52.037 0.105 0.000 0.606 216 A CB -0.915 18.122 19.000 0.062 0.000 0.849 216 A HN 0.055 nan 8.150 nan 0.000 0.445 217 V N -0.801 119.196 119.914 0.137 0.000 2.370 217 V HA -0.301 3.818 4.120 -0.000 0.000 0.252 217 V C 2.290 178.555 176.094 0.286 0.000 1.068 217 V CA 2.021 64.434 62.300 0.188 0.000 1.061 217 V CB -0.988 30.901 31.823 0.111 0.000 0.656 217 V HN 0.834 nan 8.190 nan 0.000 0.455 218 W N 1.160 122.509 121.300 0.082 0.000 2.467 218 W HA -0.105 4.555 4.660 -0.000 0.000 0.275 218 W C 2.038 178.563 176.519 0.009 0.000 1.239 218 W CA 1.618 58.996 57.345 0.056 0.000 1.266 218 W CB -0.291 29.205 29.460 0.061 0.000 1.112 218 W HN 0.433 nan 8.180 nan 0.000 0.576 219 N N 0.302 119.069 118.700 0.112 0.000 2.250 219 N HA -0.176 4.564 4.740 -0.000 0.000 0.181 219 N C 1.680 177.130 175.510 -0.100 0.000 1.017 219 N CA 0.761 53.809 53.050 -0.004 0.000 0.866 219 N CB -0.416 38.118 38.487 0.078 0.000 0.985 219 N HN 0.220 nan 8.380 nan 0.000 0.429 220 E N 1.249 121.441 120.200 -0.013 0.000 2.049 220 E HA -0.266 4.084 4.350 -0.000 0.000 0.198 220 E C 2.000 178.442 176.600 -0.262 0.000 1.007 220 E CA 1.353 57.758 56.400 0.009 0.000 0.809 220 E CB -0.014 29.843 29.700 0.262 0.000 0.749 220 E HN 0.158 nan 8.360 nan 0.000 0.450 221 M N 0.006 119.251 119.600 -0.591 0.000 2.108 221 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 221 M C 1.928 177.831 176.300 -0.662 0.000 1.066 221 M CA 1.551 56.212 55.300 -1.065 0.000 1.107 221 M CB -0.082 31.847 32.600 -1.118 0.000 1.356 221 M HN 0.116 nan 8.290 nan 0.000 0.406 222 M N -1.068 118.163 119.600 -0.616 0.000 2.098 222 M HA -0.092 4.388 4.480 -0.000 0.000 0.262 222 M C 2.179 178.322 176.300 -0.261 0.000 1.072 222 M CA 1.979 56.998 55.300 -0.468 0.000 1.133 222 M CB -1.934 30.424 32.600 -0.405 0.000 1.344 222 M HN 0.260 nan 8.290 nan 0.000 0.414 223 T N 1.146 115.596 114.554 -0.172 0.000 2.685 223 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 223 T C 1.555 176.231 174.700 -0.041 0.000 1.034 223 T CA 1.597 63.646 62.100 -0.085 0.000 1.149 223 T CB -0.663 68.189 68.868 -0.027 0.000 0.860 223 T HN 0.261 nan 8.240 nan 0.000 0.449 224 F N 2.904 122.733 119.950 -0.202 0.000 2.214 224 F HA -0.180 4.347 4.527 -0.000 0.000 0.302 224 F C 1.400 177.176 175.800 -0.039 0.000 1.063 224 F CA 1.155 59.076 58.000 -0.132 0.000 1.319 224 F CB -0.114 38.734 39.000 -0.252 0.000 1.046 224 F HN 0.254 nan 8.300 nan 0.000 0.505 225 K N -0.202 120.095 120.400 -0.171 0.000 3.257 225 K HA 0.396 4.716 4.320 -0.000 0.000 0.196 225 K C -0.617 175.766 176.600 -0.361 0.000 1.089 225 K CA -0.514 55.607 56.287 -0.277 0.000 0.959 225 K CB -0.079 32.164 32.500 -0.429 0.000 0.719 225 K HN 0.095 nan 8.250 nan 0.000 0.446 226 L N 0.911 121.951 121.223 -0.306 0.000 2.768 226 L HA -0.273 4.067 4.340 -0.000 0.000 0.566 226 L C -0.651 176.018 176.870 -0.335 0.000 1.001 226 L CA 0.721 55.344 54.840 -0.362 0.000 1.287 226 L CB -0.061 41.618 42.059 -0.633 0.000 1.674 226 L HN 0.647 nan 8.230 nan 0.000 0.827 227 Q N 1.461 121.111 119.800 -0.250 0.000 2.106 227 Q HA 0.145 4.485 4.340 -0.000 0.000 0.156 227 Q C 0.535 176.440 176.000 -0.159 0.000 0.650 227 Q CA 0.908 56.571 55.803 -0.235 0.000 0.897 227 Q CB -0.006 28.590 28.738 -0.237 0.000 1.128 227 Q HN 0.796 nan 8.270 nan 0.000 0.316 248 E N 0.968 121.182 120.200 0.024 0.000 2.219 248 E HA -0.191 4.159 4.350 -0.000 0.000 0.198 248 E C 1.663 178.277 176.600 0.023 0.000 0.998 248 E CA 1.377 57.794 56.400 0.027 0.000 0.818 248 E CB 0.212 29.925 29.700 0.022 0.000 0.741 248 E HN 0.267 nan 8.360 nan 0.000 0.477 249 Q N -0.003 119.807 119.800 0.017 0.000 1.896 249 Q HA -0.142 4.198 4.340 -0.000 0.000 0.205 249 Q C 2.268 178.269 176.000 0.002 0.000 0.978 249 Q CA 1.001 56.812 55.803 0.014 0.000 0.850 249 Q CB -0.144 28.603 28.738 0.015 0.000 0.908 249 Q HN 0.257 nan 8.270 nan 0.000 0.431 250 I N 1.495 122.058 120.570 -0.011 0.000 2.161 250 I HA -0.358 3.812 4.170 -0.000 0.000 0.246 250 I C 1.895 177.978 176.117 -0.056 0.000 1.048 250 I CA 1.951 63.225 61.300 -0.044 0.000 1.314 250 I CB -1.164 36.805 38.000 -0.051 0.000 1.014 250 I HN 0.361 nan 8.210 nan 0.000 0.418 251 D N 0.143 120.537 120.400 -0.010 0.000 2.162 251 D HA -0.070 4.570 4.640 -0.000 0.000 0.203 251 D C 2.329 178.679 176.300 0.084 0.000 0.967 251 D CA 1.056 55.079 54.000 0.038 0.000 0.840 251 D CB 0.205 41.069 40.800 0.107 0.000 0.972 251 D HN 0.146 nan 8.370 nan 0.000 0.482 252 S N -0.476 115.257 115.700 0.054 0.000 2.359 252 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 252 S C 2.019 176.635 174.600 0.027 0.000 1.035 252 S CA 1.334 59.563 58.200 0.048 0.000 1.018 252 S CB -0.357 62.858 63.200 0.023 0.000 0.876 252 S HN 0.281 nan 8.310 nan 0.000 0.448 253 S N 1.275 116.970 115.700 -0.009 0.000 2.440 253 S HA -0.072 4.398 4.470 -0.000 0.000 0.240 253 S C 1.917 176.511 174.600 -0.009 0.000 1.014 253 S CA 0.981 59.143 58.200 -0.064 0.000 0.980 253 S CB -0.769 62.384 63.200 -0.078 0.000 0.775 253 S HN 0.628 nan 8.310 nan 0.000 0.499 254 G N 1.985 110.813 108.800 0.047 0.000 2.456 254 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.213 254 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.213 254 G C 1.351 176.534 174.900 0.473 0.000 1.215 254 G CA 0.984 46.168 45.100 0.141 0.000 0.805 254 G HN 0.458 nan 8.290 nan 0.000 0.537 255 T N 1.595 116.439 114.554 0.482 0.000 2.882 255 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 255 T C 2.402 177.178 174.700 0.126 0.000 1.104 255 T CA 1.091 63.380 62.100 0.313 0.000 1.118 255 T CB -0.280 68.677 68.868 0.148 0.000 0.831 255 T HN 0.065 nan 8.240 nan 0.000 0.529 256 V N 0.787 120.731 119.914 0.050 0.000 2.233 256 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 256 V C 2.024 177.987 176.094 -0.219 0.000 1.050 256 V CA 1.865 64.054 62.300 -0.184 0.000 1.010 256 V CB -0.822 30.738 31.823 -0.439 0.000 0.637 256 V HN 0.462 nan 8.190 nan 0.000 0.444 257 F N -0.960 119.024 119.950 0.057 0.000 2.234 257 F HA -0.080 4.447 4.527 -0.000 0.000 0.299 257 F C 2.212 177.862 175.800 -0.251 0.000 1.087 257 F CA 0.958 58.961 58.000 0.005 0.000 1.340 257 F CB -0.528 38.641 39.000 0.283 0.000 1.031 257 F HN 0.050 nan 8.300 nan 0.000 0.500 258 L N 1.097 122.364 121.223 0.073 0.000 1.988 258 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 258 L C 2.446 179.188 176.870 -0.214 0.000 1.071 258 L CA 1.881 56.606 54.840 -0.191 0.000 0.744 258 L CB -1.037 41.070 42.059 0.081 0.000 0.893 258 L HN 0.190 nan 8.230 nan 0.000 0.433 259 K N -0.016 120.317 120.400 -0.113 0.000 2.044 259 K HA -0.299 4.021 4.320 -0.000 0.000 0.224 259 K C 2.017 178.537 176.600 -0.133 0.000 1.056 259 K CA 3.178 59.392 56.287 -0.120 0.000 0.962 259 K CB -0.261 32.185 32.500 -0.090 0.000 0.730 259 K HN 0.588 nan 8.250 nan 0.000 0.453 260 S N 0.353 115.986 115.700 -0.112 0.000 2.345 260 S HA -0.162 4.308 4.470 -0.000 0.000 0.220 260 S C 2.174 176.717 174.600 -0.095 0.000 1.031 260 S CA 1.158 59.312 58.200 -0.076 0.000 0.996 260 S CB -0.610 62.583 63.200 -0.011 0.000 0.882 260 S HN 0.397 nan 8.310 nan 0.000 0.445 261 R N 1.248 121.666 120.500 -0.137 0.000 2.140 261 R HA -0.208 4.132 4.340 -0.000 0.000 0.250 261 R C 2.570 178.727 176.300 -0.239 0.000 1.150 261 R CA 2.010 58.006 56.100 -0.174 0.000 0.966 261 R CB -0.379 29.682 30.300 -0.398 0.000 0.869 261 R HN 0.715 nan 8.270 nan 0.000 0.445 262 E N 0.228 120.253 120.200 -0.291 0.000 2.031 262 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 262 E C 1.710 178.210 176.600 -0.166 0.000 0.994 262 E CA 1.634 57.871 56.400 -0.272 0.000 0.800 262 E CB 0.032 29.583 29.700 -0.250 0.000 0.752 262 E HN 0.393 nan 8.360 nan 0.000 0.447 263 E N -0.108 120.011 120.200 -0.134 0.000 2.219 263 E HA -0.250 4.100 4.350 -0.000 0.000 0.198 263 E C 1.855 178.395 176.600 -0.101 0.000 0.998 263 E CA 0.845 57.180 56.400 -0.109 0.000 0.818 263 E CB -0.133 29.503 29.700 -0.106 0.000 0.741 263 E HN 0.342 nan 8.360 nan 0.000 0.477 264 A N 0.532 123.301 122.820 -0.085 0.000 1.898 264 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 264 A C 2.388 179.918 177.584 -0.090 0.000 1.181 264 A CA 1.135 53.121 52.037 -0.086 0.000 0.620 264 A CB -0.838 18.145 19.000 -0.029 0.000 0.819 264 A HN 0.381 nan 8.150 nan 0.000 0.442 265 C N -0.465 118.804 119.300 -0.050 0.000 2.367 265 C HA -0.185 4.275 4.460 -0.000 0.000 0.276 265 C C 2.641 177.591 174.990 -0.067 0.000 1.195 265 C CA 1.426 60.415 59.018 -0.049 0.000 1.756 265 C CB -1.452 26.271 27.740 -0.029 0.000 2.046 265 C HN 0.689 nan 8.230 nan 0.000 0.453 266 E N 0.521 120.685 120.200 -0.059 0.000 2.130 266 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 266 E C 2.168 178.758 176.600 -0.018 0.000 0.998 266 E CA 1.329 57.707 56.400 -0.036 0.000 0.806 266 E CB -0.152 29.526 29.700 -0.036 0.000 0.738 266 E HN 0.688 nan 8.360 nan 0.000 0.459 267 K N 0.849 121.229 120.400 -0.034 0.000 1.984 267 K HA -0.124 4.195 4.320 -0.000 0.000 0.209 267 K C 2.466 179.066 176.600 0.000 0.000 1.046 267 K CA 1.658 57.947 56.287 0.003 0.000 0.934 267 K CB -0.594 31.881 32.500 -0.042 0.000 0.717 267 K HN 0.284 nan 8.250 nan 0.000 0.438 268 I N -0.562 119.949 120.570 -0.099 0.000 2.567 268 I HA -0.153 4.017 4.170 -0.000 0.000 0.257 268 I C 0.883 176.970 176.117 -0.051 0.000 1.184 268 I CA 1.308 62.516 61.300 -0.154 0.000 1.451 268 I CB -0.531 37.145 38.000 -0.540 0.000 1.089 268 I HN -0.021 nan 8.210 nan 0.000 0.441 269 N N 1.896 120.576 118.700 -0.033 0.000 2.551 269 N HA -0.017 4.723 4.740 -0.000 0.000 0.199 269 N C -0.009 175.534 175.510 0.055 0.000 1.277 269 N CA 0.529 53.583 53.050 0.007 0.000 0.870 269 N CB -0.132 38.351 38.487 -0.007 0.000 1.028 269 N HN 0.611 nan 8.380 nan 0.000 0.452 270 E N -0.325 119.929 120.200 0.090 0.000 3.191 270 E HA 0.099 4.449 4.350 -0.000 0.000 0.192 270 E C 0.006 176.730 176.600 0.206 0.000 0.972 270 E CA 0.071 56.557 56.400 0.142 0.000 1.266 270 E CB 0.334 30.110 29.700 0.126 0.000 1.076 270 E HN 0.198 nan 8.360 nan 0.000 0.462 271 L N -3.164 118.195 121.223 0.227 0.000 3.184 271 L HA 0.371 4.711 4.340 -0.000 0.000 0.283 271 L C 0.144 177.216 176.870 0.336 0.000 1.218 271 L CA -0.071 54.893 54.840 0.207 0.000 1.028 271 L CB 0.110 42.282 42.059 0.189 0.000 1.400 271 L HN -0.004 nan 8.230 nan 0.000 0.591 272 Y N -0.957 119.379 120.300 0.059 0.000 2.825 272 Y HA -0.277 4.273 4.550 -0.000 0.000 0.474 272 Y C 1.823 177.748 175.900 0.043 0.000 1.332 272 Y CA 0.884 59.014 58.100 0.049 0.000 2.426 272 Y CB -2.205 36.289 38.460 0.056 0.000 0.958 272 Y HN 0.327 nan 8.280 nan 0.000 0.507 273 G N -0.128 108.809 108.800 0.229 0.000 2.572 273 G HA2 0.300 4.259 3.960 -0.000 0.000 0.144 273 G HA3 0.300 4.259 3.960 -0.000 0.000 0.144 273 G C 1.132 176.061 174.900 0.047 0.000 1.747 273 G CA 1.528 46.692 45.100 0.106 0.000 1.007 273 G HN 0.539 nan 8.290 nan 0.000 0.452 274 L N -3.412 117.811 121.223 -0.000 0.000 2.326 274 L HA 0.163 4.503 4.340 -0.000 0.000 0.137 274 L C -0.011 176.838 176.870 -0.035 0.000 1.567 274 L CA 0.544 55.377 54.840 -0.011 0.000 0.994 274 L CB -0.297 41.763 42.059 0.000 0.000 1.862 274 L HN 0.481 nan 8.230 nan 0.000 0.464 275 N N -0.193 118.505 118.700 -0.003 0.000 2.828 275 N HA -0.147 4.593 4.740 -0.000 0.000 0.248 275 N C -0.118 175.479 175.510 0.143 0.000 1.044 275 N CA 0.926 54.015 53.050 0.064 0.000 0.851 275 N CB -2.103 36.357 38.487 -0.045 0.000 1.136 275 N HN 0.191 nan 8.380 nan 0.000 0.572 276 V N 0.631 120.577 119.914 0.053 0.000 2.415 276 V HA -0.018 4.102 4.120 -0.000 0.000 0.252 276 V C 1.101 177.200 176.094 0.009 0.000 1.043 276 V CA 1.160 63.469 62.300 0.016 0.000 1.149 276 V CB -0.363 31.452 31.823 -0.014 0.000 1.143 276 V HN 0.309 nan 8.190 nan 0.000 0.478 277 K N 2.117 122.503 120.400 -0.023 0.000 2.780 277 K HA 0.535 4.855 4.320 -0.000 0.000 0.285 277 K C 0.932 177.322 176.600 -0.348 0.000 2.287 277 K CA 0.223 56.451 56.287 -0.098 0.000 1.226 277 K CB 0.096 32.633 32.500 0.062 0.000 2.852 277 K HN 0.115 nan 8.250 nan 0.000 0.573 278 V N 0.374 119.891 119.914 -0.662 0.000 0.663 278 V HA -0.417 3.703 4.120 -0.000 0.000 0.092 278 V C 0.111 175.975 176.094 -0.383 0.000 1.173 278 V CA 1.860 63.551 62.300 -1.015 0.000 3.186 278 V CB -1.560 29.672 31.823 -0.984 0.000 0.398 278 V HN 0.786 nan 8.190 nan 0.000 0.384 279 K N 0.242 120.470 120.400 -0.287 0.000 7.548 279 K HA -0.194 4.126 4.320 -0.000 0.000 0.614 279 K C 0.189 176.849 176.600 0.099 0.000 2.594 279 K CA 1.227 57.422 56.287 -0.153 0.000 1.990 279 K CB -1.092 31.355 32.500 -0.090 0.000 2.036 279 K HN 0.641 nan 8.250 nan 0.000 0.281 280 F N 2.626 122.645 119.950 0.116 0.000 2.449 280 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 280 F C 2.210 178.022 175.800 0.021 0.000 1.092 280 F CA 1.476 59.531 58.000 0.091 0.000 1.446 280 F CB -0.150 38.882 39.000 0.052 0.000 1.084 280 F HN 0.895 nan 8.300 nan 0.000 0.567 281 R N -1.147 119.486 120.500 0.222 0.000 3.870 281 R HA -0.328 4.012 4.340 -0.000 0.000 0.463 281 R C -0.565 175.824 176.300 0.149 0.000 0.790 281 R CA 1.440 57.628 56.100 0.147 0.000 1.576 281 R CB -1.843 28.532 30.300 0.126 0.000 2.233 281 R HN 0.409 nan 8.270 nan 0.000 0.463 282 Y N 1.654 121.991 120.300 0.062 0.000 2.327 282 Y HA 0.538 5.088 4.550 -0.000 0.000 0.325 282 Y C -1.270 174.664 175.900 0.057 0.000 0.999 282 Y CA -0.355 57.761 58.100 0.027 0.000 1.195 282 Y CB 1.432 39.872 38.460 -0.033 0.000 1.132 282 Y HN 0.248 nan 8.280 nan 0.000 0.455 283 D N 5.035 125.227 120.400 -0.347 0.000 3.109 283 D HA 0.058 4.698 4.640 -0.000 0.000 0.266 283 D C -1.292 174.919 176.300 -0.148 0.000 0.926 283 D CA -0.287 53.609 54.000 -0.174 0.000 0.838 283 D CB 0.627 41.463 40.800 0.061 0.000 3.234 283 D HN 0.534 nan 8.370 nan 0.000 0.507 284 I N -0.176 120.328 120.570 -0.111 0.000 6.681 284 I HA -0.225 3.944 4.170 -0.000 0.000 0.126 284 I C -0.480 175.578 176.117 -0.098 0.000 1.829 284 I CA 0.645 61.899 61.300 -0.076 0.000 2.038 284 I CB -1.252 36.721 38.000 -0.046 0.000 3.527 284 I HN 0.285 nan 8.210 nan 0.000 0.169 285 V N 0.000 119.850 119.914 -0.106 0.000 2.409 285 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 285 V CA 0.000 62.243 62.300 -0.095 0.000 1.235 285 V CB 0.000 31.733 31.823 -0.149 0.000 1.184 285 V HN 0.000 nan 8.190 nan 0.000 0.556