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 2we4_1_B DATA FIRST_RESID 2 DATA SEQUENCE GKKMVVALGG NAILSNDASA HAQQQALVQT SAYLVHLIKQ GHRLIVSHGN DATA SEQUENCE GPQVGNLLLQ QQAADSEKNP AMPLDTCVAM TQGSIGYWLS NALNQELNKA DATA SEQUENCE GIKKQVATVL TQVVVDPADE AFKNPTKPIG PFLTEAEAKE AMQAGAIFKE DATA SEQUENCE DAGRGWRKVV PSPKPIDIHE AETINTLIKN DIITISCGGG GIPVVGQELK DATA SEQUENCE GVEAVIDKDF ASEKLAELVD ADALVILTGV DYVCINYGKP DEKQLTNVTV DATA SEQUENCE AELEEYKQAG HFAPGSMLPK IEAAIQFVES QPNKQAIITS LENLGSMSGD DATA SEQUENCE EIVGTVVTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.949 174.900 0.082 0.000 0.946 2 G CA 0.000 45.127 45.100 0.045 0.000 0.502 3 K N 0.685 121.177 120.400 0.152 0.000 2.322 3 K HA 0.350 4.669 4.320 -0.000 0.000 0.283 3 K C -0.019 176.635 176.600 0.090 0.000 1.042 3 K CA -0.261 56.102 56.287 0.127 0.000 0.958 3 K CB 0.423 33.011 32.500 0.147 0.000 0.984 3 K HN 0.332 nan 8.250 nan 0.000 0.473 4 K N 5.878 126.311 120.400 0.055 0.000 2.316 4 K HA 0.153 4.473 4.320 -0.000 0.000 0.289 4 K C -0.260 176.343 176.600 0.005 0.000 1.070 4 K CA -0.087 56.221 56.287 0.034 0.000 0.928 4 K CB 0.629 33.152 32.500 0.038 0.000 1.039 4 K HN 0.593 nan 8.250 nan 0.000 0.480 5 M N 0.291 119.875 119.600 -0.027 0.000 2.326 5 M HA 0.417 4.896 4.480 -0.000 0.000 0.306 5 M C -1.020 175.231 176.300 -0.082 0.000 1.054 5 M CA -1.129 54.127 55.300 -0.074 0.000 0.922 5 M CB 1.725 34.248 32.600 -0.129 0.000 1.632 5 M HN 0.009 nan 8.290 nan 0.000 0.436 6 V N 3.875 123.711 119.914 -0.130 0.000 2.407 6 V HA 0.538 4.658 4.120 -0.000 0.000 0.278 6 V C -0.315 175.696 176.094 -0.139 0.000 1.037 6 V CA -0.560 61.658 62.300 -0.137 0.000 0.900 6 V CB 1.508 33.210 31.823 -0.201 0.000 0.983 6 V HN 0.762 nan 8.190 nan 0.000 0.459 7 V N 4.181 124.039 119.914 -0.093 0.000 2.487 7 V HA 0.735 4.854 4.120 -0.000 0.000 0.298 7 V C 0.224 176.282 176.094 -0.061 0.000 1.028 7 V CA -0.657 61.595 62.300 -0.080 0.000 0.860 7 V CB 1.791 33.586 31.823 -0.046 0.000 0.991 7 V HN 0.937 nan 8.190 nan 0.000 0.427 8 A N 6.276 129.051 122.820 -0.075 0.000 2.249 8 A HA 0.788 5.107 4.320 -0.000 0.000 0.314 8 A C -0.454 177.118 177.584 -0.020 0.000 1.290 8 A CA -0.439 51.565 52.037 -0.054 0.000 0.893 8 A CB 0.272 19.217 19.000 -0.091 0.000 1.165 8 A HN 0.829 nan 8.150 nan 0.000 0.530 9 L N 2.374 123.618 121.223 0.033 0.000 2.395 9 L HA 0.461 4.800 4.340 -0.000 0.000 0.269 9 L C 1.150 178.056 176.870 0.060 0.000 1.133 9 L CA -0.419 54.452 54.840 0.052 0.000 0.812 9 L CB 1.021 43.131 42.059 0.086 0.000 1.125 9 L HN 0.768 nan 8.230 nan 0.000 0.452 10 G N 0.788 109.612 108.800 0.040 0.000 2.353 10 G HA2 0.355 4.314 3.960 -0.000 0.000 0.284 10 G HA3 0.355 4.314 3.960 -0.000 0.000 0.284 10 G C 0.896 175.835 174.900 0.066 0.000 1.172 10 G CA -0.009 45.116 45.100 0.041 0.000 0.854 10 G HN 0.870 nan 8.290 nan 0.000 0.485 11 G N 2.409 111.256 108.800 0.079 0.000 2.422 11 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 11 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 11 G C 1.573 176.520 174.900 0.079 0.000 1.146 11 G CA 1.021 46.176 45.100 0.092 0.000 0.769 11 G HN 0.700 nan 8.290 nan 0.000 0.547 12 N N 1.389 120.129 118.700 0.066 0.000 2.550 12 N HA 0.185 4.925 4.740 -0.000 0.000 0.186 12 N C 1.855 177.400 175.510 0.059 0.000 1.110 12 N CA 1.081 54.173 53.050 0.071 0.000 0.912 12 N CB -0.178 38.353 38.487 0.074 0.000 0.968 12 N HN 0.300 nan 8.380 nan 0.000 0.448 13 A N 0.898 123.747 122.820 0.049 0.000 1.956 13 A HA 0.265 4.585 4.320 -0.000 0.000 0.212 13 A C 2.279 179.886 177.584 0.039 0.000 1.188 13 A CA 0.072 52.131 52.037 0.037 0.000 0.675 13 A CB -0.259 18.759 19.000 0.029 0.000 0.845 13 A HN 0.201 nan 8.150 nan 0.000 0.455 14 I N -0.728 119.873 120.570 0.051 0.000 2.252 14 I HA -0.061 4.109 4.170 -0.000 0.000 0.245 14 I C 0.912 177.055 176.117 0.043 0.000 1.102 14 I CA 1.009 62.340 61.300 0.051 0.000 1.385 14 I CB 0.076 38.129 38.000 0.087 0.000 1.064 14 I HN 0.206 nan 8.210 nan 0.000 0.414 15 L N 1.053 122.316 121.223 0.066 0.000 2.371 15 L HA 0.204 4.544 4.340 -0.000 0.000 0.262 15 L C 1.170 178.077 176.870 0.062 0.000 1.054 15 L CA -0.226 54.652 54.840 0.062 0.000 0.924 15 L CB 0.719 42.835 42.059 0.095 0.000 1.295 15 L HN 0.070 nan 8.230 nan 0.000 0.441 16 S N 1.746 117.471 115.700 0.042 0.000 2.486 16 S HA 0.078 4.548 4.470 -0.000 0.000 0.220 16 S C 0.810 175.435 174.600 0.042 0.000 1.011 16 S CA 0.350 58.575 58.200 0.042 0.000 0.921 16 S CB 0.079 63.294 63.200 0.024 0.000 0.785 16 S HN 0.808 nan 8.310 nan 0.000 0.517 17 N N 0.522 119.243 118.700 0.035 0.000 2.930 17 N HA 0.026 4.766 4.740 -0.000 0.000 0.304 17 N C -0.923 174.608 175.510 0.036 0.000 1.223 17 N CA -0.142 52.928 53.050 0.033 0.000 1.498 17 N CB -0.799 37.697 38.487 0.016 0.000 0.848 17 N HN 0.138 nan 8.380 nan 0.000 1.273 18 D N 1.140 121.552 120.400 0.020 0.000 2.487 18 D HA 0.222 4.862 4.640 -0.000 0.000 0.243 18 D C 0.446 176.757 176.300 0.018 0.000 1.154 18 D CA 0.220 54.231 54.000 0.017 0.000 0.876 18 D CB 1.233 42.037 40.800 0.008 0.000 1.161 18 D HN 0.521 nan 8.370 nan 0.000 0.478 19 A N 3.284 126.123 122.820 0.032 0.000 2.251 19 A HA 0.069 4.388 4.320 -0.000 0.000 0.209 19 A C 1.039 178.640 177.584 0.029 0.000 1.187 19 A CA 0.070 52.134 52.037 0.046 0.000 0.823 19 A CB -0.248 18.794 19.000 0.069 0.000 0.846 19 A HN 0.553 nan 8.150 nan 0.000 0.486 20 S N -0.896 114.804 115.700 -0.000 0.000 2.579 20 S HA 0.466 4.936 4.470 -0.000 0.000 0.275 20 S C 1.286 175.811 174.600 -0.126 0.000 1.345 20 S CA -0.069 58.120 58.200 -0.019 0.000 1.031 20 S CB 1.286 64.484 63.200 -0.004 0.000 0.892 20 S HN 0.822 nan 8.310 nan 0.000 0.529 21 A N 1.666 124.399 122.820 -0.145 0.000 1.877 21 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 21 A C 2.201 179.451 177.584 -0.557 0.000 1.186 21 A CA 1.731 53.488 52.037 -0.466 0.000 0.620 21 A CB -1.562 17.342 19.000 -0.160 0.000 0.822 21 A HN 1.084 nan 8.150 nan 0.000 0.443 22 H N 0.277 119.149 119.070 -0.330 0.000 2.289 22 H HA -0.166 4.389 4.556 -0.001 0.000 0.296 22 H C 2.298 177.463 175.328 -0.273 0.000 1.091 22 H CA 2.141 58.026 56.048 -0.272 0.000 1.274 22 H CB -0.336 29.333 29.762 -0.155 0.000 1.364 22 H HN 0.397 nan 8.280 nan 0.000 0.490 23 A N 0.989 123.747 122.820 -0.103 0.000 1.908 23 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 23 A C 2.501 179.941 177.584 -0.239 0.000 1.181 23 A CA 1.828 53.795 52.037 -0.116 0.000 0.627 23 A CB -0.603 18.375 19.000 -0.036 0.000 0.818 23 A HN 0.630 nan 8.150 nan 0.000 0.445 24 Q N -0.860 118.736 119.800 -0.340 0.000 2.079 24 Q HA -0.200 4.139 4.340 -0.000 0.000 0.200 24 Q C 2.316 178.063 176.000 -0.421 0.000 0.974 24 Q CA 1.517 57.108 55.803 -0.353 0.000 0.840 24 Q CB -0.216 28.253 28.738 -0.447 0.000 0.898 24 Q HN 0.765 nan 8.270 nan 0.000 0.430 25 Q N 0.083 119.487 119.800 -0.661 0.000 2.124 25 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 25 Q C 2.183 177.958 176.000 -0.374 0.000 0.977 25 Q CA 0.918 56.390 55.803 -0.552 0.000 0.850 25 Q CB 0.071 28.410 28.738 -0.664 0.000 0.901 25 Q HN 0.309 nan 8.270 nan 0.000 0.429 26 Q N -0.277 119.277 119.800 -0.411 0.000 2.167 26 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 26 Q C 1.994 177.878 176.000 -0.193 0.000 0.970 26 Q CA 1.341 56.958 55.803 -0.310 0.000 0.855 26 Q CB -0.222 28.319 28.738 -0.329 0.000 0.911 26 Q HN 0.380 nan 8.270 nan 0.000 0.438 27 A N 0.523 123.242 122.820 -0.169 0.000 1.898 27 A HA -0.102 4.217 4.320 -0.000 0.000 0.216 27 A C 2.160 179.697 177.584 -0.078 0.000 1.181 27 A CA 0.901 52.880 52.037 -0.097 0.000 0.620 27 A CB -0.610 18.349 19.000 -0.070 0.000 0.819 27 A HN 0.328 nan 8.150 nan 0.000 0.442 28 L N -0.376 120.792 121.223 -0.092 0.000 2.275 28 L HA -0.107 4.233 4.340 -0.000 0.000 0.215 28 L C 2.324 179.147 176.870 -0.078 0.000 1.119 28 L CA 0.348 55.154 54.840 -0.058 0.000 0.790 28 L CB -0.311 41.725 42.059 -0.038 0.000 0.919 28 L HN 0.234 nan 8.230 nan 0.000 0.443 29 V N -0.437 119.407 119.914 -0.116 0.000 2.307 29 V HA -0.295 3.824 4.120 -0.000 0.000 0.245 29 V C 2.446 178.457 176.094 -0.138 0.000 1.045 29 V CA 1.851 64.078 62.300 -0.121 0.000 1.024 29 V CB -0.383 31.358 31.823 -0.136 0.000 0.651 29 V HN 0.440 nan 8.190 nan 0.000 0.449 30 Q N 0.198 119.909 119.800 -0.148 0.000 2.119 30 Q HA -0.152 4.188 4.340 -0.000 0.000 0.201 30 Q C 2.169 178.005 176.000 -0.273 0.000 0.972 30 Q CA 2.374 58.038 55.803 -0.232 0.000 0.847 30 Q CB -0.726 27.915 28.738 -0.161 0.000 0.903 30 Q HN 0.593 nan 8.270 nan 0.000 0.433 31 T N -0.157 114.354 114.554 -0.071 0.000 2.746 31 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 31 T C 1.882 176.597 174.700 0.025 0.000 1.039 31 T CA 1.468 63.607 62.100 0.066 0.000 1.142 31 T CB -0.369 68.539 68.868 0.067 0.000 0.866 31 T HN 0.290 nan 8.240 nan 0.000 0.444 32 S N 1.266 116.944 115.700 -0.036 0.000 2.399 32 S HA -0.049 4.420 4.470 -0.000 0.000 0.231 32 S C 2.533 177.109 174.600 -0.041 0.000 1.022 32 S CA 0.900 59.086 58.200 -0.024 0.000 0.983 32 S CB -0.490 62.688 63.200 -0.038 0.000 0.803 32 S HN 0.599 nan 8.310 nan 0.000 0.480 33 A N 0.675 123.407 122.820 -0.147 0.000 1.902 33 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 33 A C 1.876 179.419 177.584 -0.068 0.000 1.181 33 A CA 1.406 53.342 52.037 -0.168 0.000 0.623 33 A CB -0.857 17.947 19.000 -0.327 0.000 0.818 33 A HN 0.518 nan 8.150 nan 0.000 0.443 34 Y N 0.080 120.392 120.300 0.020 0.000 2.200 34 Y HA -0.086 4.464 4.550 -0.001 0.000 0.290 34 Y C 2.218 178.169 175.900 0.085 0.000 1.137 34 Y CA 0.984 59.105 58.100 0.035 0.000 1.163 34 Y CB -0.809 37.650 38.460 -0.002 0.000 0.988 34 Y HN 0.172 nan 8.280 nan 0.000 0.518 35 L N -1.249 120.099 121.223 0.209 0.000 2.046 35 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 35 L C 2.290 179.231 176.870 0.118 0.000 1.077 35 L CA 0.856 55.779 54.840 0.139 0.000 0.747 35 L CB -0.844 41.269 42.059 0.090 0.000 0.896 35 L HN 0.055 nan 8.230 nan 0.000 0.432 36 V N -0.564 119.408 119.914 0.096 0.000 2.407 36 V HA -0.328 3.791 4.120 -0.000 0.000 0.248 36 V C 2.455 178.602 176.094 0.089 0.000 1.055 36 V CA 2.071 64.412 62.300 0.069 0.000 1.049 36 V CB -0.791 31.056 31.823 0.041 0.000 0.662 36 V HN 0.522 nan 8.190 nan 0.000 0.455 37 H N 0.056 119.160 119.070 0.057 0.000 2.387 37 H HA -0.146 4.409 4.556 -0.001 0.000 0.299 37 H C 2.020 177.390 175.328 0.071 0.000 1.099 37 H CA 1.891 57.977 56.048 0.064 0.000 1.315 37 H CB -0.186 29.637 29.762 0.102 0.000 1.380 37 H HN 0.353 nan 8.280 nan 0.000 0.513 38 L N -0.315 120.971 121.223 0.104 0.000 2.093 38 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 38 L C 2.134 179.028 176.870 0.040 0.000 1.085 38 L CA 0.489 55.398 54.840 0.116 0.000 0.755 38 L CB -0.267 41.898 42.059 0.177 0.000 0.904 38 L HN 0.377 nan 8.230 nan 0.000 0.435 39 I N 0.232 120.814 120.570 0.019 0.000 2.315 39 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 39 I C 2.372 178.448 176.117 -0.068 0.000 1.117 39 I CA 1.519 62.816 61.300 -0.005 0.000 1.404 39 I CB -0.737 37.268 38.000 0.009 0.000 1.071 39 I HN 0.289 nan 8.210 nan 0.000 0.419 40 K N 0.302 120.637 120.400 -0.108 0.000 2.211 40 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 40 K C 1.585 178.063 176.600 -0.203 0.000 1.050 40 K CA 0.704 56.907 56.287 -0.140 0.000 0.945 40 K CB 0.005 32.418 32.500 -0.145 0.000 0.732 40 K HN 0.298 nan 8.250 nan 0.000 0.451 41 Q N -0.350 119.276 119.800 -0.290 0.000 2.415 41 Q HA 0.048 4.387 4.340 -0.000 0.000 0.206 41 Q C 0.949 176.691 176.000 -0.430 0.000 0.946 41 Q CA 0.735 56.323 55.803 -0.358 0.000 0.951 41 Q CB 0.674 29.169 28.738 -0.406 0.000 1.026 41 Q HN 0.545 nan 8.270 nan 0.000 0.510 42 G N 0.582 109.213 108.800 -0.282 0.000 2.159 42 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.256 42 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.256 42 G C -0.176 174.623 174.900 -0.168 0.000 0.977 42 G CA 0.165 45.139 45.100 -0.209 0.000 0.652 42 G HN 0.537 nan 8.290 nan 0.000 0.531 43 H N -0.093 118.960 119.070 -0.028 0.000 2.551 43 H HA 0.595 5.150 4.556 -0.000 0.000 0.358 43 H C 0.788 176.111 175.328 -0.009 0.000 1.151 43 H CA -0.411 55.628 56.048 -0.014 0.000 1.374 43 H CB 0.628 30.382 29.762 -0.013 0.000 1.473 43 H HN 0.197 nan 8.280 nan 0.000 0.574 44 R N 2.017 122.601 120.500 0.140 0.000 2.229 44 R HA 0.206 4.545 4.340 -0.000 0.000 0.332 44 R C -1.081 175.251 176.300 0.052 0.000 0.989 44 R CA -0.893 55.249 56.100 0.070 0.000 0.842 44 R CB 0.947 31.277 30.300 0.050 0.000 1.119 44 R HN 0.253 nan 8.270 nan 0.000 0.456 45 L N 5.019 126.267 121.223 0.042 0.000 2.292 45 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 45 L C -0.725 176.152 176.870 0.012 0.000 1.065 45 L CA -0.007 54.849 54.840 0.026 0.000 0.806 45 L CB 0.936 43.016 42.059 0.035 0.000 1.175 45 L HN 0.567 nan 8.230 nan 0.000 0.431 46 I N 5.975 126.543 120.570 -0.004 0.000 2.476 46 I HA 0.334 4.504 4.170 -0.000 0.000 0.281 46 I C -0.866 175.239 176.117 -0.018 0.000 1.040 46 I CA -0.586 60.707 61.300 -0.011 0.000 1.094 46 I CB 1.631 39.616 38.000 -0.024 0.000 1.219 46 I HN 0.215 nan 8.210 nan 0.000 0.450 47 V N 4.242 124.156 119.914 -0.000 0.000 2.612 47 V HA 0.629 4.748 4.120 -0.000 0.000 0.301 47 V C 0.090 176.189 176.094 0.008 0.000 1.046 47 V CA -0.323 61.983 62.300 0.009 0.000 0.946 47 V CB 1.847 33.694 31.823 0.040 0.000 1.003 47 V HN 0.757 nan 8.190 nan 0.000 0.459 48 S N 1.222 116.923 115.700 0.002 0.000 2.685 48 S HA 0.877 5.346 4.470 -0.000 0.000 0.282 48 S C -1.384 173.229 174.600 0.021 0.000 1.159 48 S CA -0.507 57.665 58.200 -0.047 0.000 0.833 48 S CB 1.756 64.895 63.200 -0.101 0.000 1.151 48 S HN 1.221 nan 8.310 nan 0.000 0.485 49 H N -1.691 117.367 119.070 -0.021 0.000 3.003 49 H HA 0.683 5.238 4.556 -0.000 0.000 0.327 49 H C -0.073 175.247 175.328 -0.013 0.000 1.353 49 H CA -0.539 55.501 56.048 -0.013 0.000 1.142 49 H CB 0.441 30.203 29.762 -0.000 0.000 1.864 49 H HN 0.795 nan 8.280 nan 0.000 0.529 50 G N -1.033 107.860 108.800 0.154 0.000 2.532 50 G HA2 0.393 4.353 3.960 -0.000 0.000 0.291 50 G HA3 0.393 4.353 3.960 -0.000 0.000 0.291 50 G C -0.139 174.878 174.900 0.195 0.000 1.349 50 G CA -0.582 44.577 45.100 0.098 0.000 1.038 50 G HN 1.182 nan 8.290 nan 0.000 0.518 51 N N -2.561 116.203 118.700 0.106 0.000 2.093 51 N HA 0.078 4.818 4.740 -0.000 0.000 0.226 51 N C 1.438 176.981 175.510 0.055 0.000 1.388 51 N CA 0.483 53.593 53.050 0.099 0.000 0.752 51 N CB 0.001 38.544 38.487 0.094 0.000 1.240 51 N HN 0.620 nan 8.380 nan 0.000 0.529 52 G N 2.523 111.347 108.800 0.040 0.000 2.586 52 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.218 52 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.218 52 G C -0.712 174.197 174.900 0.016 0.000 1.216 52 G CA 1.593 46.701 45.100 0.013 0.000 0.786 52 G HN 0.290 nan 8.290 nan 0.000 0.583 53 P HA -0.081 nan 4.420 nan 0.000 0.215 53 P C 1.890 179.228 177.300 0.063 0.000 1.157 53 P CA 1.583 64.714 63.100 0.052 0.000 0.868 53 P CB -0.063 31.686 31.700 0.082 0.000 0.788 54 Q N -0.795 119.053 119.800 0.080 0.000 2.084 54 Q HA -0.104 4.235 4.340 -0.000 0.000 0.202 54 Q C 2.234 178.266 176.000 0.053 0.000 0.978 54 Q CA 1.165 57.020 55.803 0.086 0.000 0.844 54 Q CB -1.600 27.191 28.738 0.089 0.000 0.898 54 Q HN 0.079 nan 8.270 nan 0.000 0.426 55 V N 0.157 120.091 119.914 0.033 0.000 2.548 55 V HA -0.110 4.010 4.120 -0.000 0.000 0.249 55 V C 1.858 177.960 176.094 0.013 0.000 1.055 55 V CA 2.017 64.327 62.300 0.017 0.000 1.065 55 V CB -0.718 31.110 31.823 0.008 0.000 0.681 55 V HN 0.513 nan 8.190 nan 0.000 0.462 56 G N -0.190 108.615 108.800 0.008 0.000 2.418 56 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 56 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 56 G C 1.409 176.324 174.900 0.025 0.000 1.158 56 G CA 0.892 45.992 45.100 0.000 0.000 0.771 56 G HN 0.547 nan 8.290 nan 0.000 0.545 57 N N 0.266 118.991 118.700 0.042 0.000 2.142 57 N HA -0.074 4.666 4.740 -0.000 0.000 0.186 57 N C 2.033 177.574 175.510 0.052 0.000 1.023 57 N CA 0.815 53.899 53.050 0.057 0.000 0.852 57 N CB -0.540 37.993 38.487 0.076 0.000 0.998 57 N HN 0.267 nan 8.380 nan 0.000 0.424 58 L N 0.762 122.013 121.223 0.047 0.000 2.042 58 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 58 L C 1.981 178.870 176.870 0.031 0.000 1.076 58 L CA 1.244 56.107 54.840 0.039 0.000 0.749 58 L CB -0.873 41.203 42.059 0.028 0.000 0.893 58 L HN 0.075 nan 8.230 nan 0.000 0.432 59 L N -0.800 120.439 121.223 0.025 0.000 2.042 59 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 59 L C 2.379 179.268 176.870 0.031 0.000 1.076 59 L CA 1.818 56.671 54.840 0.022 0.000 0.749 59 L CB -0.602 41.465 42.059 0.012 0.000 0.893 59 L HN 0.302 nan 8.230 nan 0.000 0.432 60 L N -1.346 119.901 121.223 0.040 0.000 2.131 60 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 60 L C 2.544 179.439 176.870 0.041 0.000 1.092 60 L CA 1.227 56.096 54.840 0.047 0.000 0.759 60 L CB -0.500 41.593 42.059 0.056 0.000 0.903 60 L HN 0.415 nan 8.230 nan 0.000 0.435 61 Q N -0.845 118.979 119.800 0.040 0.000 2.123 61 Q HA -0.190 4.150 4.340 -0.000 0.000 0.199 61 Q C 2.274 178.292 176.000 0.030 0.000 0.966 61 Q CA 0.887 56.712 55.803 0.037 0.000 0.845 61 Q CB -0.041 28.721 28.738 0.040 0.000 0.907 61 Q HN 0.462 nan 8.270 nan 0.000 0.439 62 Q N 0.868 120.685 119.800 0.027 0.000 2.096 62 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 62 Q C 1.901 177.915 176.000 0.022 0.000 0.982 62 Q CA 1.555 57.371 55.803 0.022 0.000 0.850 62 Q CB -0.172 28.577 28.738 0.019 0.000 0.901 62 Q HN 0.524 nan 8.270 nan 0.000 0.422 63 Q N -0.094 119.722 119.800 0.027 0.000 2.123 63 Q HA 0.027 4.366 4.340 -0.000 0.000 0.199 63 Q C 2.039 178.054 176.000 0.025 0.000 0.966 63 Q CA 1.058 56.878 55.803 0.027 0.000 0.845 63 Q CB -0.164 28.595 28.738 0.035 0.000 0.907 63 Q HN 0.386 nan 8.270 nan 0.000 0.439 64 A N 0.794 123.630 122.820 0.027 0.000 2.024 64 A HA -0.080 4.239 4.320 -0.000 0.000 0.220 64 A C 1.885 179.481 177.584 0.020 0.000 1.164 64 A CA 1.712 53.763 52.037 0.025 0.000 0.643 64 A CB -0.284 18.732 19.000 0.027 0.000 0.806 64 A HN 0.349 nan 8.150 nan 0.000 0.451 65 A N -0.981 121.850 122.820 0.019 0.000 2.571 65 A HA 0.370 4.690 4.320 -0.000 0.000 0.274 65 A C 0.110 177.702 177.584 0.014 0.000 1.196 65 A CA 0.103 52.150 52.037 0.016 0.000 0.957 65 A CB -0.154 18.856 19.000 0.016 0.000 1.150 65 A HN 0.298 nan 8.150 nan 0.000 0.539 66 D N 2.120 122.529 120.400 0.015 0.000 2.520 66 D HA 0.311 4.951 4.640 -0.000 0.000 0.243 66 D C 0.451 176.757 176.300 0.010 0.000 1.160 66 D CA 1.677 55.685 54.000 0.013 0.000 0.877 66 D CB 0.300 41.108 40.800 0.014 0.000 1.150 66 D HN 0.478 nan 8.370 nan 0.000 0.494 67 S N 1.561 117.266 115.700 0.008 0.000 2.636 67 S HA 0.222 4.692 4.470 -0.000 0.000 0.268 67 S C 0.747 175.351 174.600 0.005 0.000 1.159 67 S CA -0.817 57.387 58.200 0.007 0.000 0.815 67 S CB 1.181 64.385 63.200 0.007 0.000 1.130 67 S HN 0.432 nan 8.310 nan 0.000 0.471 68 E N 0.678 120.881 120.200 0.004 0.000 2.110 68 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 68 E C 1.420 178.021 176.600 0.003 0.000 0.988 68 E CA 1.074 57.476 56.400 0.003 0.000 0.804 68 E CB -0.129 29.573 29.700 0.002 0.000 0.745 68 E HN 0.613 nan 8.360 nan 0.000 0.458 69 K N -0.230 120.172 120.400 0.004 0.000 2.228 69 K HA -0.038 4.281 4.320 -0.000 0.000 0.202 69 K C 0.683 177.286 176.600 0.004 0.000 1.051 69 K CA 0.493 56.782 56.287 0.004 0.000 0.960 69 K CB 0.172 32.675 32.500 0.004 0.000 0.743 69 K HN -0.062 nan 8.250 nan 0.000 0.458 70 N N 0.625 119.328 118.700 0.005 0.000 2.750 70 N HA 0.148 4.888 4.740 -0.000 0.000 0.253 70 N C -2.944 172.570 175.510 0.007 0.000 1.408 70 N CA -1.968 51.086 53.050 0.007 0.000 0.780 70 N CB 1.038 39.530 38.487 0.008 0.000 1.191 70 N HN -0.102 nan 8.380 nan 0.000 0.511 71 P HA 0.169 nan 4.420 nan 0.000 0.271 71 P C -0.414 176.891 177.300 0.007 0.000 1.218 71 P CA -0.342 62.762 63.100 0.006 0.000 0.780 71 P CB 1.009 32.711 31.700 0.004 0.000 0.901 72 A N 4.792 127.617 122.820 0.008 0.000 2.462 72 A HA 0.368 4.688 4.320 -0.000 0.000 0.243 72 A C 0.701 178.289 177.584 0.007 0.000 1.076 72 A CA -0.189 51.854 52.037 0.010 0.000 0.773 72 A CB -0.327 18.681 19.000 0.012 0.000 1.010 72 A HN 0.461 nan 8.150 nan 0.000 0.493 73 M N 2.446 122.050 119.600 0.007 0.000 2.216 73 M HA 0.283 4.763 4.480 -0.000 0.000 0.356 73 M C -2.183 174.120 176.300 0.004 0.000 1.205 73 M CA -2.165 53.137 55.300 0.004 0.000 1.122 73 M CB 0.258 32.859 32.600 0.003 0.000 1.571 73 M HN 0.351 nan 8.290 nan 0.000 0.464 74 P HA 0.015 nan 4.420 nan 0.000 0.271 74 P C 0.961 178.263 177.300 0.005 0.000 1.233 74 P CA -0.433 62.669 63.100 0.004 0.000 0.789 74 P CB 0.493 32.193 31.700 0.001 0.000 0.951 75 L N 2.016 123.243 121.223 0.007 0.000 2.079 75 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 75 L C 1.701 178.575 176.870 0.007 0.000 1.081 75 L CA 2.055 56.899 54.840 0.007 0.000 0.752 75 L CB -1.267 40.798 42.059 0.010 0.000 0.896 75 L HN 0.437 nan 8.230 nan 0.000 0.433 76 D N -2.799 117.607 120.400 0.010 0.000 2.144 76 D HA -0.197 4.443 4.640 -0.000 0.000 0.199 76 D C 1.741 178.042 176.300 0.001 0.000 0.984 76 D CA 1.758 55.763 54.000 0.008 0.000 0.834 76 D CB -0.726 40.080 40.800 0.009 0.000 0.955 76 D HN 0.314 nan 8.370 nan 0.000 0.465 77 T N -0.054 114.500 114.554 -0.001 0.000 2.951 77 T HA -0.057 4.292 4.350 -0.000 0.000 0.268 77 T C 2.106 176.803 174.700 -0.005 0.000 1.073 77 T CA 0.804 62.901 62.100 -0.004 0.000 1.134 77 T CB -0.363 68.502 68.868 -0.004 0.000 0.884 77 T HN 0.295 nan 8.240 nan 0.000 0.479 78 C N 0.811 120.110 119.300 -0.002 0.000 2.440 78 C HA 0.021 4.481 4.460 -0.000 0.000 0.278 78 C C 2.786 177.773 174.990 -0.005 0.000 1.295 78 C CA 0.100 59.117 59.018 -0.002 0.000 1.738 78 C CB -1.045 26.696 27.740 0.002 0.000 1.987 78 C HN 0.347 nan 8.230 nan 0.000 0.492 79 V N 1.431 121.343 119.914 -0.003 0.000 2.343 79 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 79 V C 2.720 178.810 176.094 -0.006 0.000 1.051 79 V CA 2.228 64.526 62.300 -0.003 0.000 1.036 79 V CB -1.242 30.579 31.823 -0.004 0.000 0.654 79 V HN 0.592 nan 8.190 nan 0.000 0.451 80 A N -0.600 122.215 122.820 -0.008 0.000 1.908 80 A HA -0.261 4.058 4.320 -0.000 0.000 0.218 80 A C 2.245 179.818 177.584 -0.018 0.000 1.181 80 A CA 2.303 54.334 52.037 -0.011 0.000 0.627 80 A CB -0.500 18.494 19.000 -0.010 0.000 0.818 80 A HN 0.505 nan 8.150 nan 0.000 0.445 81 M N -0.176 119.411 119.600 -0.022 0.000 2.159 81 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 81 M C 2.367 178.629 176.300 -0.062 0.000 1.063 81 M CA 1.956 57.234 55.300 -0.036 0.000 1.110 81 M CB -0.665 31.919 32.600 -0.026 0.000 1.374 81 M HN 0.718 nan 8.290 nan 0.000 0.411 82 T N -2.062 112.463 114.554 -0.048 0.000 2.951 82 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 82 T C 1.625 176.298 174.700 -0.044 0.000 1.073 82 T CA 0.877 62.934 62.100 -0.072 0.000 1.134 82 T CB -0.302 68.555 68.868 -0.017 0.000 0.884 82 T HN 0.456 nan 8.240 nan 0.000 0.479 83 Q N 0.696 120.499 119.800 0.005 0.000 2.167 83 Q HA 0.047 4.387 4.340 -0.000 0.000 0.202 83 Q C 2.622 178.620 176.000 -0.005 0.000 0.970 83 Q CA 1.323 57.160 55.803 0.056 0.000 0.855 83 Q CB -0.443 28.310 28.738 0.025 0.000 0.911 83 Q HN 0.742 nan 8.270 nan 0.000 0.438 84 G N 0.807 109.571 108.800 -0.060 0.000 2.404 84 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.213 84 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.213 84 G C 1.635 176.433 174.900 -0.170 0.000 1.189 84 G CA 0.962 46.012 45.100 -0.084 0.000 0.796 84 G HN 0.456 nan 8.290 nan 0.000 0.532 85 S N 1.012 116.532 115.700 -0.301 0.000 2.343 85 S HA -0.051 4.419 4.470 -0.000 0.000 0.219 85 S C 2.359 176.269 174.600 -1.149 0.000 1.033 85 S CA 1.259 59.066 58.200 -0.655 0.000 1.014 85 S CB -0.527 62.264 63.200 -0.682 0.000 0.915 85 S HN 0.299 nan 8.310 nan 0.000 0.435 86 I N 2.456 122.507 120.570 -0.865 0.000 2.252 86 I HA -0.033 4.136 4.170 -0.000 0.000 0.245 86 I C 2.934 178.793 176.117 -0.430 0.000 1.102 86 I CA 1.111 61.981 61.300 -0.716 0.000 1.385 86 I CB -1.119 36.498 38.000 -0.638 0.000 1.064 86 I HN 0.487 nan 8.210 nan 0.000 0.414 87 G N 0.357 109.012 108.800 -0.242 0.000 2.422 87 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 87 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 87 G C 1.612 176.518 174.900 0.010 0.000 1.146 87 G CA 0.763 45.836 45.100 -0.045 0.000 0.769 87 G HN 0.364 nan 8.290 nan 0.000 0.547 88 Y N 0.736 120.934 120.300 -0.170 0.000 2.114 88 Y HA -0.105 4.444 4.550 -0.001 0.000 0.284 88 Y C 2.492 178.434 175.900 0.069 0.000 1.143 88 Y CA 1.098 59.155 58.100 -0.071 0.000 1.135 88 Y CB -0.679 37.715 38.460 -0.109 0.000 0.980 88 Y HN 0.265 nan 8.280 nan 0.000 0.499 89 W N 0.244 121.340 121.300 -0.340 0.000 2.318 89 W HA -0.228 4.432 4.660 -0.000 0.000 0.313 89 W C 2.447 178.806 176.519 -0.266 0.000 1.221 89 W CA 1.426 58.508 57.345 -0.437 0.000 1.266 89 W CB -1.653 27.636 29.460 -0.285 0.000 1.150 89 W HN 0.260 nan 8.180 nan 0.000 0.496 90 L N 1.546 122.800 121.223 0.052 0.000 2.027 90 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 90 L C 2.707 179.585 176.870 0.012 0.000 1.074 90 L CA 2.908 57.755 54.840 0.011 0.000 0.745 90 L CB -1.377 40.671 42.059 -0.019 0.000 0.898 90 L HN 0.009 nan 8.230 nan 0.000 0.433 91 S N -1.018 114.700 115.700 0.030 0.000 2.382 91 S HA -0.221 4.249 4.470 -0.000 0.000 0.228 91 S C 2.014 176.638 174.600 0.040 0.000 1.027 91 S CA 1.248 59.476 58.200 0.047 0.000 0.991 91 S CB -1.083 62.163 63.200 0.077 0.000 0.823 91 S HN 0.676 nan 8.310 nan 0.000 0.469 92 N N 2.306 121.020 118.700 0.023 0.000 2.142 92 N HA -0.058 4.682 4.740 -0.000 0.000 0.186 92 N C 1.955 177.449 175.510 -0.026 0.000 1.023 92 N CA 1.508 54.560 53.050 0.003 0.000 0.852 92 N CB -0.558 37.870 38.487 -0.099 0.000 0.998 92 N HN 0.544 nan 8.380 nan 0.000 0.424 93 A N 1.637 124.427 122.820 -0.049 0.000 1.902 93 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 93 A C 2.512 180.077 177.584 -0.030 0.000 1.181 93 A CA 0.763 52.767 52.037 -0.054 0.000 0.623 93 A CB -0.728 18.233 19.000 -0.066 0.000 0.818 93 A HN 0.332 nan 8.150 nan 0.000 0.443 94 L N -0.540 120.676 121.223 -0.011 0.000 2.046 94 L HA -0.225 4.114 4.340 -0.000 0.000 0.208 94 L C 2.558 179.429 176.870 0.003 0.000 1.077 94 L CA 1.782 56.623 54.840 0.001 0.000 0.747 94 L CB -0.541 41.527 42.059 0.015 0.000 0.896 94 L HN 0.570 nan 8.230 nan 0.000 0.432 95 N N -0.137 118.569 118.700 0.009 0.000 2.120 95 N HA -0.283 4.457 4.740 -0.000 0.000 0.188 95 N C 1.886 177.399 175.510 0.004 0.000 1.024 95 N CA 1.555 54.613 53.050 0.013 0.000 0.852 95 N CB -0.057 38.445 38.487 0.025 0.000 1.003 95 N HN 0.285 nan 8.380 nan 0.000 0.424 96 Q N -0.103 119.695 119.800 -0.004 0.000 2.050 96 Q HA -0.173 4.166 4.340 -0.000 0.000 0.202 96 Q C 1.376 177.366 176.000 -0.016 0.000 0.980 96 Q CA 1.328 57.124 55.803 -0.012 0.000 0.840 96 Q CB -0.039 28.684 28.738 -0.025 0.000 0.898 96 Q HN 0.380 nan 8.270 nan 0.000 0.424 97 E N 0.498 120.686 120.200 -0.021 0.000 2.106 97 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 97 E C 2.163 178.757 176.600 -0.010 0.000 0.984 97 E CA 0.783 57.169 56.400 -0.023 0.000 0.806 97 E CB -0.166 29.516 29.700 -0.030 0.000 0.750 97 E HN 0.452 nan 8.360 nan 0.000 0.458 98 L N 1.191 122.412 121.223 -0.003 0.000 2.093 98 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 98 L C 2.126 178.996 176.870 0.000 0.000 1.085 98 L CA 0.815 55.656 54.840 0.002 0.000 0.755 98 L CB -0.394 41.669 42.059 0.006 0.000 0.904 98 L HN 0.069 nan 8.230 nan 0.000 0.435 99 N N 0.360 119.060 118.700 0.000 0.000 2.058 99 N HA -0.171 4.569 4.740 -0.000 0.000 0.191 99 N C 1.772 177.280 175.510 -0.002 0.000 1.037 99 N CA 1.259 54.309 53.050 0.000 0.000 0.848 99 N CB -0.159 38.329 38.487 0.002 0.000 1.021 99 N HN 0.266 nan 8.380 nan 0.000 0.422 100 K N 0.689 121.085 120.400 -0.006 0.000 2.063 100 K HA -0.025 4.294 4.320 -0.000 0.000 0.208 100 K C 1.796 178.393 176.600 -0.006 0.000 1.048 100 K CA 1.301 57.583 56.287 -0.008 0.000 0.928 100 K CB -0.148 32.344 32.500 -0.014 0.000 0.713 100 K HN 0.147 nan 8.250 nan 0.000 0.442 101 A N 0.319 123.136 122.820 -0.005 0.000 2.209 101 A HA 0.074 4.394 4.320 -0.000 0.000 0.212 101 A C 1.362 178.945 177.584 -0.002 0.000 1.158 101 A CA 1.051 53.087 52.037 -0.002 0.000 0.742 101 A CB -0.474 18.526 19.000 0.001 0.000 0.790 101 A HN 0.464 nan 8.150 nan 0.000 0.472 102 G N -0.937 107.862 108.800 -0.002 0.000 2.176 102 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.252 102 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.252 102 G C -0.017 174.882 174.900 -0.002 0.000 1.024 102 G CA 0.377 45.476 45.100 -0.002 0.000 0.755 102 G HN 0.521 nan 8.290 nan 0.000 0.507 103 I N 0.787 121.357 120.570 -0.001 0.000 2.312 103 I HA 0.255 4.424 4.170 -0.000 0.000 0.290 103 I C 0.215 176.333 176.117 0.001 0.000 1.008 103 I CA -0.825 60.474 61.300 -0.002 0.000 1.226 103 I CB 1.227 39.226 38.000 -0.002 0.000 1.371 103 I HN -0.169 nan 8.210 nan 0.000 0.468 104 K N 7.264 127.664 120.400 0.001 0.000 2.220 104 K HA 0.325 4.644 4.320 -0.000 0.000 0.283 104 K C -0.548 176.054 176.600 0.004 0.000 1.098 104 K CA -0.220 56.069 56.287 0.003 0.000 0.928 104 K CB 0.291 32.792 32.500 0.002 0.000 1.214 104 K HN 0.382 nan 8.250 nan 0.000 0.442 105 K N 2.577 122.982 120.400 0.007 0.000 2.553 105 K HA 0.219 4.539 4.320 -0.000 0.000 0.250 105 K C -0.349 176.258 176.600 0.012 0.000 0.953 105 K CA -0.604 55.689 56.287 0.009 0.000 0.800 105 K CB 2.462 34.968 32.500 0.009 0.000 1.243 105 K HN 0.443 nan 8.250 nan 0.000 0.435 106 Q N 0.950 120.758 119.800 0.013 0.000 2.340 106 Q HA 0.426 4.765 4.340 -0.000 0.000 0.249 106 Q C -0.328 175.683 176.000 0.019 0.000 0.957 106 Q CA -0.479 55.333 55.803 0.016 0.000 0.882 106 Q CB 1.371 30.117 28.738 0.014 0.000 1.235 106 Q HN 0.192 nan 8.270 nan 0.000 0.439 107 V N 0.923 120.851 119.914 0.024 0.000 2.656 107 V HA 0.826 4.946 4.120 -0.000 0.000 0.307 107 V C -0.973 175.140 176.094 0.031 0.000 1.051 107 V CA -0.682 61.635 62.300 0.028 0.000 0.893 107 V CB 1.767 33.609 31.823 0.032 0.000 0.999 107 V HN 0.824 nan 8.190 nan 0.000 0.426 108 A N 2.730 125.568 122.820 0.030 0.000 2.459 108 A HA 0.801 5.121 4.320 -0.000 0.000 0.296 108 A C -0.453 177.151 177.584 0.033 0.000 1.039 108 A CA -0.510 51.545 52.037 0.030 0.000 0.698 108 A CB 1.837 20.850 19.000 0.022 0.000 1.261 108 A HN 0.651 nan 8.150 nan 0.000 0.405 109 T N 1.779 116.356 114.554 0.038 0.000 2.795 109 T HA 0.549 4.899 4.350 -0.000 0.000 0.282 109 T C -0.434 174.283 174.700 0.029 0.000 0.980 109 T CA -0.251 61.874 62.100 0.042 0.000 1.012 109 T CB 1.111 70.013 68.868 0.056 0.000 0.936 109 T HN 0.516 nan 8.240 nan 0.000 0.457 110 V N 4.913 124.841 119.914 0.023 0.000 2.448 110 V HA 0.377 4.497 4.120 -0.000 0.000 0.295 110 V C 0.215 176.317 176.094 0.014 0.000 1.025 110 V CA -0.997 61.312 62.300 0.015 0.000 0.859 110 V CB 1.576 33.404 31.823 0.009 0.000 0.988 110 V HN 0.776 nan 8.190 nan 0.000 0.431 111 L N 4.186 125.418 121.223 0.014 0.000 2.490 111 L HA 0.286 4.626 4.340 -0.000 0.000 0.274 111 L C 0.339 177.220 176.870 0.018 0.000 1.201 111 L CA 0.637 55.484 54.840 0.013 0.000 0.869 111 L CB 0.520 42.586 42.059 0.012 0.000 1.123 111 L HN 0.666 nan 8.230 nan 0.000 0.484 112 T N 2.864 117.424 114.554 0.010 0.000 2.881 112 T HA 0.358 4.708 4.350 -0.000 0.000 0.290 112 T C -0.605 174.109 174.700 0.023 0.000 1.000 112 T CA -0.741 61.370 62.100 0.019 0.000 0.978 112 T CB 1.733 70.598 68.868 -0.004 0.000 0.997 112 T HN 0.460 nan 8.240 nan 0.000 0.443 113 Q N 1.794 121.627 119.800 0.054 0.000 2.307 113 Q HA 0.637 4.976 4.340 -0.000 0.000 0.262 113 Q C -0.944 175.088 176.000 0.054 0.000 0.961 113 Q CA -0.822 55.004 55.803 0.038 0.000 0.882 113 Q CB 2.166 30.913 28.738 0.015 0.000 1.264 113 Q HN 0.377 nan 8.270 nan 0.000 0.446 114 V N 3.357 123.289 119.914 0.030 0.000 2.417 114 V HA 0.273 4.393 4.120 -0.000 0.000 0.291 114 V C -0.065 176.049 176.094 0.034 0.000 1.024 114 V CA -0.787 61.534 62.300 0.035 0.000 0.861 114 V CB 1.746 33.580 31.823 0.019 0.000 0.985 114 V HN 0.539 nan 8.190 nan 0.000 0.436 115 V N 6.310 126.249 119.914 0.042 0.000 2.583 115 V HA 0.483 4.602 4.120 -0.000 0.000 0.287 115 V C 0.231 176.352 176.094 0.044 0.000 1.051 115 V CA -0.053 62.270 62.300 0.039 0.000 1.010 115 V CB 1.371 33.219 31.823 0.041 0.000 0.988 115 V HN 0.773 nan 8.190 nan 0.000 0.478 116 V N 0.847 120.798 119.914 0.061 0.000 3.141 116 V HA 0.654 4.774 4.120 -0.000 0.000 0.312 116 V C -0.618 175.536 176.094 0.101 0.000 1.157 116 V CA -0.962 61.384 62.300 0.076 0.000 1.041 116 V CB 2.212 34.096 31.823 0.101 0.000 1.071 116 V HN 0.718 nan 8.190 nan 0.000 0.441 117 D N 2.691 123.157 120.400 0.110 0.000 2.295 117 D HA 0.379 5.019 4.640 -0.000 0.000 0.248 117 D C -1.584 174.844 176.300 0.213 0.000 1.154 117 D CA -1.779 52.288 54.000 0.111 0.000 0.857 117 D CB 2.250 43.094 40.800 0.073 0.000 1.117 117 D HN 0.515 nan 8.370 nan 0.000 0.468 118 P HA -0.072 nan 4.420 nan 0.000 0.225 118 P C 0.600 177.920 177.300 0.033 0.000 1.148 118 P CA 0.465 63.555 63.100 -0.017 0.000 0.779 118 P CB 0.303 31.933 31.700 -0.116 0.000 0.780 119 A N -0.651 122.227 122.820 0.097 0.000 2.307 119 A HA 0.048 4.368 4.320 -0.000 0.000 0.218 119 A C 0.903 178.578 177.584 0.151 0.000 1.228 119 A CA -0.213 51.880 52.037 0.094 0.000 0.857 119 A CB -0.833 18.193 19.000 0.044 0.000 0.897 119 A HN 0.048 nan 8.150 nan 0.000 0.495 120 D N 1.036 121.584 120.400 0.247 0.000 2.493 120 D HA -0.014 4.625 4.640 -0.000 0.000 0.240 120 D C 1.156 177.518 176.300 0.103 0.000 1.142 120 D CA 0.554 54.631 54.000 0.128 0.000 0.872 120 D CB 0.929 41.746 40.800 0.028 0.000 1.173 120 D HN 0.506 nan 8.370 nan 0.000 0.467 121 E N 3.599 123.808 120.200 0.014 0.000 2.209 121 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 121 E C 1.672 178.251 176.600 -0.035 0.000 0.993 121 E CA 1.466 57.869 56.400 0.005 0.000 0.819 121 E CB -0.431 29.258 29.700 -0.019 0.000 0.745 121 E HN 0.406 nan 8.360 nan 0.000 0.477 122 A N 0.419 123.154 122.820 -0.141 0.000 1.978 122 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 122 A C 1.776 179.223 177.584 -0.227 0.000 1.170 122 A CA 1.316 53.211 52.037 -0.236 0.000 0.636 122 A CB -0.934 17.837 19.000 -0.382 0.000 0.810 122 A HN 0.323 nan 8.150 nan 0.000 0.448 123 F N -0.254 119.680 119.950 -0.027 0.000 2.451 123 F HA -0.023 4.504 4.527 -0.000 0.000 0.299 123 F C 1.977 177.766 175.800 -0.017 0.000 1.101 123 F CA 1.423 59.410 58.000 -0.022 0.000 1.436 123 F CB 0.041 39.028 39.000 -0.021 0.000 1.074 123 F HN 0.160 nan 8.300 nan 0.000 0.553 124 K N -0.839 119.639 120.400 0.130 0.000 2.387 124 K HA 0.108 4.428 4.320 -0.000 0.000 0.203 124 K C 0.018 176.641 176.600 0.038 0.000 1.030 124 K CA 0.078 56.413 56.287 0.080 0.000 1.099 124 K CB 0.155 32.696 32.500 0.067 0.000 0.863 124 K HN -0.007 nan 8.250 nan 0.000 0.529 125 N N 1.512 120.219 118.700 0.012 0.000 2.716 125 N HA 0.103 4.843 4.740 -0.000 0.000 0.245 125 N C -2.955 172.534 175.510 -0.035 0.000 1.495 125 N CA -1.668 51.377 53.050 -0.008 0.000 0.759 125 N CB 0.883 39.361 38.487 -0.015 0.000 1.261 125 N HN -0.159 nan 8.380 nan 0.000 0.515 126 P HA 0.099 nan 4.420 nan 0.000 0.264 126 P C 0.107 177.377 177.300 -0.051 0.000 1.193 126 P CA 0.240 63.308 63.100 -0.053 0.000 0.763 126 P CB 1.238 32.915 31.700 -0.039 0.000 0.810 127 T N -0.975 113.539 114.554 -0.066 0.000 3.028 127 T HA 0.099 4.449 4.350 -0.000 0.000 0.262 127 T C 0.500 175.166 174.700 -0.056 0.000 0.916 127 T CA -0.211 61.858 62.100 -0.052 0.000 0.873 127 T CB 0.014 68.853 68.868 -0.047 0.000 1.232 127 T HN 0.303 nan 8.240 nan 0.000 0.529 128 K N 4.358 124.717 120.400 -0.068 0.000 2.310 128 K HA 0.328 4.647 4.320 -0.000 0.000 0.290 128 K C -2.624 173.927 176.600 -0.081 0.000 1.077 128 K CA -2.187 54.063 56.287 -0.061 0.000 0.922 128 K CB 0.718 33.184 32.500 -0.056 0.000 1.057 128 K HN 0.141 nan 8.250 nan 0.000 0.479 129 P HA 0.111 nan 4.420 nan 0.000 0.281 129 P C -0.591 176.632 177.300 -0.127 0.000 1.252 129 P CA -0.170 62.854 63.100 -0.126 0.000 0.778 129 P CB 0.587 32.207 31.700 -0.134 0.000 0.895 130 I N -1.395 119.086 120.570 -0.148 0.000 3.042 130 I HA 0.857 5.026 4.170 -0.000 0.000 0.310 130 I C 0.236 176.279 176.117 -0.122 0.000 1.117 130 I CA -0.838 60.395 61.300 -0.111 0.000 1.003 130 I CB 1.930 39.881 38.000 -0.081 0.000 1.228 130 I HN 0.667 nan 8.210 nan 0.000 0.443 131 G N 2.686 111.445 108.800 -0.069 0.000 2.693 131 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.226 131 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.226 131 G C -2.928 171.937 174.900 -0.059 0.000 1.354 131 G CA -0.272 44.807 45.100 -0.035 0.000 0.873 131 G HN 0.770 nan 8.290 nan 0.000 0.562 132 P HA 0.586 nan 4.420 nan 0.000 0.278 132 P C -0.591 176.728 177.300 0.033 0.000 1.258 132 P CA -0.468 62.675 63.100 0.073 0.000 0.811 132 P CB 0.530 32.308 31.700 0.129 0.000 1.063 133 F N 0.308 120.327 119.950 0.116 0.000 2.427 133 F HA 0.302 4.828 4.527 -0.000 0.000 0.352 133 F C 0.883 176.776 175.800 0.155 0.000 1.100 133 F CA 0.104 58.188 58.000 0.141 0.000 1.191 133 F CB 0.317 39.378 39.000 0.101 0.000 1.128 133 F HN 0.005 nan 8.300 nan 0.000 0.533 134 L N 1.768 123.201 121.223 0.350 0.000 2.303 134 L HA 0.581 4.920 4.340 -0.000 0.000 0.266 134 L C 0.300 177.342 176.870 0.288 0.000 1.011 134 L CA -1.108 53.879 54.840 0.245 0.000 0.818 134 L CB 2.160 44.304 42.059 0.141 0.000 1.326 134 L HN 0.618 nan 8.230 nan 0.000 0.435 135 T N -3.708 110.937 114.554 0.151 0.000 2.816 135 T HA 0.097 4.447 4.350 -0.000 0.000 0.282 135 T C 0.835 175.513 174.700 -0.037 0.000 0.993 135 T CA -0.452 61.734 62.100 0.143 0.000 0.994 135 T CB 1.400 70.303 68.868 0.058 0.000 1.025 135 T HN 0.775 nan 8.240 nan 0.000 0.529 136 E N 0.639 120.793 120.200 -0.076 0.000 2.085 136 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 136 E C 2.296 178.611 176.600 -0.476 0.000 0.994 136 E CA 1.297 57.370 56.400 -0.546 0.000 0.801 136 E CB -0.616 28.991 29.700 -0.154 0.000 0.743 136 E HN 0.800 nan 8.360 nan 0.000 0.453 137 A N 1.051 123.727 122.820 -0.241 0.000 1.877 137 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 137 A C 1.945 179.387 177.584 -0.237 0.000 1.186 137 A CA 1.811 53.727 52.037 -0.203 0.000 0.620 137 A CB -0.576 18.357 19.000 -0.112 0.000 0.822 137 A HN 0.372 nan 8.150 nan 0.000 0.443 138 E N -0.224 119.847 120.200 -0.214 0.000 2.077 138 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 138 E C 2.329 178.689 176.600 -0.401 0.000 0.989 138 E CA 0.874 57.143 56.400 -0.219 0.000 0.800 138 E CB -0.315 29.311 29.700 -0.123 0.000 0.746 138 E HN 0.623 nan 8.360 nan 0.000 0.452 139 A N 1.937 124.424 122.820 -0.554 0.000 1.883 139 A HA -0.242 4.077 4.320 -0.000 0.000 0.217 139 A C 2.003 179.119 177.584 -0.780 0.000 1.186 139 A CA 1.573 53.058 52.037 -0.921 0.000 0.624 139 A CB -0.335 18.096 19.000 -0.950 0.000 0.822 139 A HN 0.042 nan 8.150 nan 0.000 0.444 140 K N -0.704 119.360 120.400 -0.560 0.000 2.057 140 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 140 K C 2.159 178.597 176.600 -0.270 0.000 1.049 140 K CA 1.481 57.547 56.287 -0.368 0.000 0.931 140 K CB -0.165 32.159 32.500 -0.292 0.000 0.714 140 K HN 0.714 nan 8.250 nan 0.000 0.440 141 E N 0.650 120.695 120.200 -0.259 0.000 2.118 141 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 141 E C 1.745 178.248 176.600 -0.162 0.000 0.992 141 E CA 1.129 57.424 56.400 -0.175 0.000 0.804 141 E CB -0.003 29.607 29.700 -0.149 0.000 0.741 141 E HN 0.319 nan 8.360 nan 0.000 0.458 142 A N 0.405 123.068 122.820 -0.262 0.000 2.067 142 A HA -0.005 4.314 4.320 -0.000 0.000 0.217 142 A C 2.017 179.585 177.584 -0.026 0.000 1.156 142 A CA 0.578 52.515 52.037 -0.167 0.000 0.683 142 A CB -0.259 18.562 19.000 -0.298 0.000 0.808 142 A HN 0.269 nan 8.150 nan 0.000 0.455 143 M N -0.694 118.842 119.600 -0.108 0.000 2.476 143 M HA -0.120 4.360 4.480 -0.000 0.000 0.262 143 M C 1.854 178.173 176.300 0.032 0.000 1.079 143 M CA 0.801 56.129 55.300 0.047 0.000 1.104 143 M CB -0.297 32.302 32.600 -0.002 0.000 1.409 143 M HN 0.483 nan 8.290 nan 0.000 0.467 144 Q N 0.327 120.121 119.800 -0.010 0.000 2.364 144 Q HA -0.041 4.298 4.340 -0.000 0.000 0.209 144 Q C 1.396 177.407 176.000 0.018 0.000 0.977 144 Q CA 1.087 56.887 55.803 -0.004 0.000 0.885 144 Q CB -0.090 28.635 28.738 -0.023 0.000 0.941 144 Q HN 0.517 nan 8.270 nan 0.000 0.464 145 A N -0.119 122.725 122.820 0.040 0.000 2.532 145 A HA 0.438 4.758 4.320 -0.000 0.000 0.273 145 A C 1.317 178.937 177.584 0.061 0.000 1.342 145 A CA 0.437 52.504 52.037 0.049 0.000 0.929 145 A CB -0.498 18.538 19.000 0.060 0.000 1.051 145 A HN 0.397 nan 8.150 nan 0.000 0.521 146 G N -1.031 107.804 108.800 0.060 0.000 2.257 146 G HA2 -0.082 3.877 3.960 -0.000 0.000 0.267 146 G HA3 -0.082 3.877 3.960 -0.000 0.000 0.267 146 G C 0.719 175.668 174.900 0.081 0.000 0.984 146 G CA 0.504 45.639 45.100 0.059 0.000 0.626 146 G HN 1.789 nan 8.290 nan 0.000 0.540 147 A N 0.595 123.489 122.820 0.124 0.000 2.483 147 A HA 0.550 4.869 4.320 -0.000 0.000 0.238 147 A C 0.489 178.186 177.584 0.189 0.000 1.070 147 A CA 0.402 52.520 52.037 0.137 0.000 0.770 147 A CB 0.238 19.393 19.000 0.259 0.000 1.008 147 A HN 0.653 nan 8.150 nan 0.000 0.497 148 I N 1.493 122.083 120.570 0.034 0.000 2.404 148 I HA 0.481 4.651 4.170 -0.000 0.000 0.293 148 I C -0.841 175.254 176.117 -0.037 0.000 0.992 148 I CA -0.268 61.089 61.300 0.094 0.000 1.149 148 I CB 0.921 38.944 38.000 0.038 0.000 1.315 148 I HN 0.460 nan 8.210 nan 0.000 0.446 149 F N 4.588 124.605 119.950 0.112 0.000 2.563 149 F HA 0.569 5.096 4.527 -0.001 0.000 0.316 149 F C 0.241 176.241 175.800 0.333 0.000 1.076 149 F CA -0.737 57.382 58.000 0.199 0.000 0.921 149 F CB 2.015 41.144 39.000 0.214 0.000 1.209 149 F HN 0.206 nan 8.300 nan 0.000 0.462 150 K N 1.107 121.764 120.400 0.429 0.000 2.426 150 K HA 0.355 4.674 4.320 -0.000 0.000 0.251 150 K C -1.224 175.357 176.600 -0.030 0.000 0.941 150 K CA -1.007 55.410 56.287 0.216 0.000 0.808 150 K CB 3.087 35.625 32.500 0.062 0.000 1.265 150 K HN 0.675 nan 8.250 nan 0.000 0.432 151 E N 1.929 121.781 120.200 -0.579 0.000 2.231 151 E HA 0.113 4.463 4.350 -0.000 0.000 0.277 151 E C -1.066 175.310 176.600 -0.375 0.000 0.999 151 E CA -0.563 55.315 56.400 -0.870 0.000 0.827 151 E CB 0.980 29.599 29.700 -1.801 0.000 1.101 151 E HN 0.361 nan 8.360 nan 0.000 0.393 152 D N 3.005 123.288 120.400 -0.195 0.000 2.381 152 D HA 0.216 4.855 4.640 -0.000 0.000 0.235 152 D C -0.584 175.676 176.300 -0.067 0.000 1.068 152 D CA -0.297 53.678 54.000 -0.042 0.000 0.832 152 D CB 1.602 42.498 40.800 0.160 0.000 1.101 152 D HN 0.636 nan 8.370 nan 0.000 0.515 153 A N 1.933 124.706 122.820 -0.078 0.000 2.589 153 A HA 0.237 4.556 4.320 -0.000 0.000 0.259 153 A C 1.503 179.056 177.584 -0.052 0.000 1.000 153 A CA 0.944 52.942 52.037 -0.066 0.000 0.847 153 A CB -0.562 18.413 19.000 -0.042 0.000 0.885 153 A HN 0.901 nan 8.150 nan 0.000 0.508 154 G N 2.707 111.477 108.800 -0.050 0.000 2.321 154 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.287 154 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.287 154 G C 0.730 175.588 174.900 -0.070 0.000 1.018 154 G CA 1.067 46.142 45.100 -0.042 0.000 0.855 154 G HN 1.024 nan 8.290 nan 0.000 0.507 155 R N -1.331 119.128 120.500 -0.068 0.000 2.576 155 R HA 0.473 4.812 4.340 -0.000 0.000 0.237 155 R C 1.211 177.517 176.300 0.009 0.000 0.917 155 R CA 0.458 56.454 56.100 -0.174 0.000 1.002 155 R CB 0.984 31.138 30.300 -0.243 0.000 1.428 155 R HN 1.485 nan 8.270 nan 0.000 0.603 156 G N 0.588 109.478 108.800 0.149 0.000 2.384 156 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.668 156 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.668 156 G C -1.785 173.275 174.900 0.267 0.000 1.280 156 G CA -0.937 44.345 45.100 0.303 0.000 0.992 156 G HN 0.060 nan 8.290 nan 0.000 0.512 157 W N 0.336 121.776 121.300 0.233 0.000 2.512 157 W HA 0.843 5.502 4.660 -0.001 0.000 0.335 157 W C 0.841 177.466 176.519 0.177 0.000 1.088 157 W CA -0.554 56.909 57.345 0.196 0.000 1.236 157 W CB 1.377 30.935 29.460 0.163 0.000 1.307 157 W HN 0.581 nan 8.180 nan 0.000 0.567 158 R N 1.449 122.155 120.500 0.342 0.000 2.725 158 R HA 0.306 4.645 4.340 -0.000 0.000 0.277 158 R C -0.678 175.607 176.300 -0.025 0.000 0.987 158 R CA -1.405 54.754 56.100 0.098 0.000 0.901 158 R CB 2.546 32.681 30.300 -0.274 0.000 1.207 158 R HN 0.395 nan 8.270 nan 0.000 0.463 159 K N 2.114 122.277 120.400 -0.395 0.000 2.412 159 K HA 0.176 4.495 4.320 -0.000 0.000 0.281 159 K C -0.266 176.071 176.600 -0.438 0.000 1.027 159 K CA -0.299 55.403 56.287 -0.974 0.000 0.989 159 K CB 0.638 32.620 32.500 -0.864 0.000 0.935 159 K HN 0.412 nan 8.250 nan 0.000 0.475 160 V N 2.162 121.860 119.914 -0.360 0.000 2.667 160 V HA 0.731 4.851 4.120 -0.000 0.000 0.308 160 V C -0.243 175.757 176.094 -0.157 0.000 1.048 160 V CA -0.848 61.340 62.300 -0.187 0.000 0.928 160 V CB 1.252 33.011 31.823 -0.106 0.000 1.004 160 V HN 0.597 nan 8.190 nan 0.000 0.444 161 V N -0.162 119.683 119.914 -0.114 0.000 3.102 161 V HA 0.796 4.916 4.120 -0.000 0.000 0.312 161 V C -2.978 173.063 176.094 -0.087 0.000 1.135 161 V CA -2.861 59.388 62.300 -0.085 0.000 1.022 161 V CB 1.759 33.538 31.823 -0.073 0.000 1.056 161 V HN 0.754 nan 8.190 nan 0.000 0.436 162 P HA 0.227 nan 4.420 nan 0.000 0.268 162 P C -0.388 176.776 177.300 -0.227 0.000 1.204 162 P CA 0.394 63.384 63.100 -0.184 0.000 0.768 162 P CB 0.839 32.412 31.700 -0.213 0.000 0.842 163 S N 3.544 119.092 115.700 -0.254 0.000 2.060 163 S HA 0.349 4.819 4.470 -0.000 0.000 0.156 163 S C -2.371 172.068 174.600 -0.268 0.000 1.690 163 S CA -1.709 56.367 58.200 -0.208 0.000 1.238 163 S CB -0.253 62.873 63.200 -0.124 0.000 1.150 163 S HN 0.238 nan 8.310 nan 0.000 0.437 164 P HA 0.229 nan 4.420 nan 0.000 0.272 164 P C -0.707 176.469 177.300 -0.205 0.000 1.240 164 P CA -0.447 62.442 63.100 -0.351 0.000 0.791 164 P CB 0.585 32.001 31.700 -0.472 0.000 0.978 165 K N 1.649 121.943 120.400 -0.177 0.000 2.249 165 K HA 0.314 4.634 4.320 -0.000 0.000 0.280 165 K C -1.992 174.573 176.600 -0.059 0.000 1.033 165 K CA -1.871 54.328 56.287 -0.148 0.000 0.946 165 K CB 0.020 32.417 32.500 -0.172 0.000 1.005 165 K HN 0.420 nan 8.250 nan 0.000 0.469 166 P HA 0.172 nan 4.420 nan 0.000 0.281 166 P C 0.406 177.720 177.300 0.024 0.000 1.252 166 P CA -0.176 62.934 63.100 0.017 0.000 0.778 166 P CB 0.550 32.273 31.700 0.039 0.000 0.895 167 I N -1.035 119.552 120.570 0.027 0.000 4.139 167 I HA 0.437 4.607 4.170 -0.000 0.000 0.320 167 I C -0.135 176.005 176.117 0.037 0.000 1.290 167 I CA 0.324 61.642 61.300 0.030 0.000 1.253 167 I CB 0.449 38.465 38.000 0.027 0.000 1.122 167 I HN 0.100 nan 8.210 nan 0.000 0.421 168 D N 0.570 120.995 120.400 0.040 0.000 2.663 168 D HA 0.507 5.146 4.640 -0.000 0.000 0.233 168 D C -1.433 174.898 176.300 0.052 0.000 1.240 168 D CA -0.391 53.636 54.000 0.046 0.000 0.774 168 D CB 2.588 43.419 40.800 0.051 0.000 1.443 168 D HN 0.131 nan 8.370 nan 0.000 0.441 169 I N 3.324 123.924 120.570 0.050 0.000 2.382 169 I HA 0.171 4.341 4.170 -0.000 0.000 0.285 169 I C 0.937 177.096 176.117 0.070 0.000 1.007 169 I CA -0.638 60.694 61.300 0.053 0.000 1.142 169 I CB 1.582 39.597 38.000 0.025 0.000 1.289 169 I HN 0.552 nan 8.210 nan 0.000 0.453 170 H N 4.774 123.845 119.070 0.002 0.000 2.319 170 H HA -0.182 4.374 4.556 -0.000 0.000 0.297 170 H C 1.147 176.475 175.328 0.001 0.000 1.097 170 H CA 2.099 58.148 56.048 0.002 0.000 1.285 170 H CB 0.424 30.186 29.762 0.001 0.000 1.368 170 H HN 0.540 nan 8.280 nan 0.000 0.495 171 E N -0.178 119.990 120.200 -0.054 0.000 2.445 171 E HA 0.210 4.559 4.350 -0.000 0.000 0.189 171 E C 1.760 178.316 176.600 -0.074 0.000 1.069 171 E CA 0.457 56.793 56.400 -0.107 0.000 0.871 171 E CB -0.026 29.662 29.700 -0.020 0.000 0.991 171 E HN 0.554 nan 8.360 nan 0.000 0.481 172 A N 1.300 124.085 122.820 -0.060 0.000 1.927 172 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 172 A C 1.810 179.370 177.584 -0.040 0.000 1.185 172 A CA 1.544 53.560 52.037 -0.035 0.000 0.639 172 A CB -0.220 18.768 19.000 -0.020 0.000 0.820 172 A HN 0.142 nan 8.150 nan 0.000 0.451 173 E N -0.621 119.543 120.200 -0.061 0.000 2.150 173 E HA -0.110 4.239 4.350 -0.000 0.000 0.193 173 E C 2.062 178.637 176.600 -0.042 0.000 0.985 173 E CA 1.587 57.957 56.400 -0.049 0.000 0.814 173 E CB -0.939 28.724 29.700 -0.062 0.000 0.752 173 E HN 0.608 nan 8.360 nan 0.000 0.466 174 T N 1.666 116.190 114.554 -0.051 0.000 2.812 174 T HA -0.015 4.335 4.350 -0.000 0.000 0.264 174 T C 2.126 176.814 174.700 -0.021 0.000 1.042 174 T CA 0.639 62.718 62.100 -0.035 0.000 1.140 174 T CB -0.151 68.695 68.868 -0.037 0.000 0.870 174 T HN 0.088 nan 8.240 nan 0.000 0.445 175 I N 1.521 122.079 120.570 -0.021 0.000 2.226 175 I HA -0.193 3.976 4.170 -0.000 0.000 0.245 175 I C 2.590 178.702 176.117 -0.008 0.000 1.100 175 I CA 0.908 62.201 61.300 -0.012 0.000 1.374 175 I CB -0.378 37.614 38.000 -0.013 0.000 1.057 175 I HN 0.206 nan 8.210 nan 0.000 0.413 176 N N 0.471 119.165 118.700 -0.010 0.000 2.069 176 N HA -0.158 4.581 4.740 -0.000 0.000 0.191 176 N C 1.860 177.368 175.510 -0.003 0.000 1.031 176 N CA 2.008 55.055 53.050 -0.004 0.000 0.852 176 N CB -0.317 38.166 38.487 -0.005 0.000 1.018 176 N HN 0.326 nan 8.380 nan 0.000 0.423 177 T N 2.167 116.716 114.554 -0.007 0.000 2.746 177 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 177 T C 2.150 176.850 174.700 -0.002 0.000 1.039 177 T CA 0.690 62.787 62.100 -0.005 0.000 1.142 177 T CB -0.179 68.684 68.868 -0.009 0.000 0.866 177 T HN 0.168 nan 8.240 nan 0.000 0.444 178 L N 0.185 121.407 121.223 -0.002 0.000 2.046 178 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 178 L C 2.456 179.329 176.870 0.005 0.000 1.077 178 L CA 1.193 56.035 54.840 0.002 0.000 0.747 178 L CB -0.594 41.467 42.059 0.003 0.000 0.896 178 L HN 0.271 nan 8.230 nan 0.000 0.432 179 I N -0.140 120.433 120.570 0.004 0.000 2.226 179 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 179 I C 2.471 178.593 176.117 0.008 0.000 1.100 179 I CA 1.412 62.716 61.300 0.007 0.000 1.374 179 I CB -0.305 37.699 38.000 0.007 0.000 1.057 179 I HN 0.202 nan 8.210 nan 0.000 0.413 180 K N 0.540 120.944 120.400 0.006 0.000 2.209 180 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 180 K C 1.142 177.745 176.600 0.006 0.000 1.048 180 K CA 0.919 57.210 56.287 0.006 0.000 0.940 180 K CB -0.170 32.333 32.500 0.004 0.000 0.729 180 K HN 0.362 nan 8.250 nan 0.000 0.451 181 N N 1.525 120.228 118.700 0.005 0.000 2.276 181 N HA -0.061 4.679 4.740 -0.000 0.000 0.212 181 N C -0.734 174.780 175.510 0.006 0.000 1.127 181 N CA 0.302 53.355 53.050 0.005 0.000 0.834 181 N CB 0.418 38.908 38.487 0.004 0.000 1.014 181 N HN 0.104 nan 8.380 nan 0.000 0.491 182 D N 0.819 121.224 120.400 0.008 0.000 2.689 182 D HA -0.179 4.460 4.640 -0.000 0.000 0.237 182 D C -0.819 175.487 176.300 0.010 0.000 1.148 182 D CA 0.594 54.599 54.000 0.009 0.000 0.656 182 D CB -1.265 39.539 40.800 0.008 0.000 1.050 182 D HN 0.369 nan 8.370 nan 0.000 0.426 183 I N 0.748 121.324 120.570 0.011 0.000 2.441 183 I HA 0.340 4.510 4.170 -0.000 0.000 0.295 183 I C 0.893 177.019 176.117 0.014 0.000 0.994 183 I CA -1.154 60.153 61.300 0.012 0.000 1.144 183 I CB 1.511 39.518 38.000 0.011 0.000 1.314 183 I HN -0.018 nan 8.210 nan 0.000 0.445 184 I N 5.448 126.029 120.570 0.017 0.000 2.379 184 I HA 0.085 4.255 4.170 -0.000 0.000 0.290 184 I C 0.610 176.740 176.117 0.021 0.000 1.063 184 I CA 0.031 61.342 61.300 0.020 0.000 1.351 184 I CB 0.550 38.564 38.000 0.023 0.000 1.410 184 I HN 0.607 nan 8.210 nan 0.000 0.505 185 T N 4.731 119.295 114.554 0.017 0.000 2.929 185 T HA 0.711 5.061 4.350 -0.000 0.000 0.284 185 T C -0.354 174.361 174.700 0.024 0.000 1.014 185 T CA -0.720 61.390 62.100 0.018 0.000 1.051 185 T CB 1.832 70.706 68.868 0.009 0.000 1.028 185 T HN 0.324 nan 8.240 nan 0.000 0.485 186 I N 2.804 123.394 120.570 0.033 0.000 2.439 186 I HA 0.491 4.661 4.170 -0.000 0.000 0.285 186 I C 0.114 176.251 176.117 0.032 0.000 1.021 186 I CA -0.536 60.796 61.300 0.053 0.000 1.091 186 I CB 1.721 39.775 38.000 0.091 0.000 1.242 186 I HN 1.015 nan 8.210 nan 0.000 0.439 187 S N 2.557 118.255 115.700 -0.004 0.000 2.705 187 S HA 0.425 4.894 4.470 -0.000 0.000 0.280 187 S C 0.122 174.665 174.600 -0.096 0.000 1.174 187 S CA -0.684 57.496 58.200 -0.033 0.000 0.823 187 S CB 1.769 64.956 63.200 -0.023 0.000 1.162 187 S HN 0.747 nan 8.310 nan 0.000 0.487 188 C N 0.607 119.854 119.300 -0.089 0.000 4.274 188 C HA -0.015 4.444 4.460 -0.000 0.000 0.297 188 C C 1.232 176.081 174.990 -0.236 0.000 1.446 188 C CA 0.345 59.293 59.018 -0.116 0.000 2.016 188 C CB -2.622 25.061 27.740 -0.095 0.000 1.273 188 C HN 1.351 nan 8.230 nan 0.000 0.782 189 G N -0.338 108.280 108.800 -0.303 0.000 2.305 189 G HA2 0.466 4.426 3.960 -0.000 0.000 0.243 189 G HA3 0.466 4.426 3.960 -0.000 0.000 0.243 189 G C 1.091 175.768 174.900 -0.373 0.000 1.288 189 G CA 0.599 45.303 45.100 -0.660 0.000 0.901 189 G HN 2.203 nan 8.290 nan 0.000 0.516 190 G N 0.711 109.271 108.800 -0.399 0.000 2.225 190 G HA2 0.148 4.108 3.960 -0.000 0.000 0.267 190 G HA3 0.148 4.108 3.960 -0.000 0.000 0.267 190 G C 1.485 176.333 174.900 -0.086 0.000 1.024 190 G CA 1.058 46.100 45.100 -0.097 0.000 0.784 190 G HN 2.592 nan 8.290 nan 0.000 0.507 191 G N -2.091 106.636 108.800 -0.123 0.000 2.225 191 G HA2 0.432 4.392 3.960 -0.000 0.000 0.254 191 G HA3 0.432 4.392 3.960 -0.000 0.000 0.254 191 G C 1.553 176.420 174.900 -0.056 0.000 0.988 191 G CA 0.798 45.857 45.100 -0.068 0.000 0.625 191 G HN 2.993 nan 8.290 nan 0.000 0.527 192 G N -0.898 107.862 108.800 -0.067 0.000 2.674 192 G HA2 0.216 4.176 3.960 -0.000 0.000 0.686 192 G HA3 0.216 4.176 3.960 -0.000 0.000 0.686 192 G C -0.284 174.604 174.900 -0.019 0.000 1.195 192 G CA -0.296 44.780 45.100 -0.040 0.000 0.776 192 G HN 1.211 nan 8.290 nan 0.000 0.654 193 I N 2.680 123.243 120.570 -0.010 0.000 2.505 193 I HA 0.178 4.348 4.170 -0.000 0.000 0.287 193 I C -1.768 174.353 176.117 0.007 0.000 1.104 193 I CA -1.397 59.902 61.300 -0.003 0.000 1.387 193 I CB 0.954 38.952 38.000 -0.003 0.000 1.404 193 I HN 0.152 nan 8.210 nan 0.000 0.528 194 P HA 0.087 nan 4.420 nan 0.000 0.271 194 P C -0.715 176.608 177.300 0.039 0.000 1.233 194 P CA 0.008 63.132 63.100 0.039 0.000 0.764 194 P CB 0.652 32.390 31.700 0.064 0.000 0.825 195 V N 2.140 122.074 119.914 0.032 0.000 3.078 195 V HA 0.867 4.987 4.120 -0.000 0.000 0.311 195 V C -0.433 175.672 176.094 0.018 0.000 1.138 195 V CA -1.256 61.049 62.300 0.008 0.000 1.007 195 V CB 2.258 34.063 31.823 -0.030 0.000 1.045 195 V HN 0.341 nan 8.190 nan 0.000 0.432 196 V N -0.829 119.083 119.914 -0.004 0.000 2.962 196 V HA 1.088 5.208 4.120 -0.000 0.000 0.313 196 V C 0.425 176.507 176.094 -0.021 0.000 1.099 196 V CA -0.016 62.282 62.300 -0.003 0.000 0.971 196 V CB 0.760 32.573 31.823 -0.016 0.000 1.028 196 V HN 2.858 nan 8.190 nan 0.000 0.430 197 G N 2.487 111.280 108.800 -0.012 0.000 2.829 197 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.628 197 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.628 197 G C 0.082 174.971 174.900 -0.018 0.000 1.412 197 G CA 0.339 45.430 45.100 -0.016 0.000 0.864 197 G HN 1.040 nan 8.290 nan 0.000 0.544 198 Q N -0.073 119.719 119.800 -0.013 0.000 2.436 198 Q HA 0.010 4.350 4.340 -0.000 0.000 0.209 198 Q C 2.269 178.250 176.000 -0.032 0.000 0.965 198 Q CA 1.988 57.785 55.803 -0.011 0.000 0.910 198 Q CB -0.009 28.730 28.738 0.002 0.000 0.980 198 Q HN 0.811 nan 8.270 nan 0.000 0.491 199 E N 0.258 120.435 120.200 -0.038 0.000 2.435 199 E HA 0.079 4.429 4.350 -0.000 0.000 0.195 199 E C 0.283 176.839 176.600 -0.074 0.000 1.029 199 E CA -0.110 56.261 56.400 -0.048 0.000 0.865 199 E CB -0.112 29.566 29.700 -0.038 0.000 0.833 199 E HN 0.129 nan 8.360 nan 0.000 0.510 200 L N 0.862 122.037 121.223 -0.081 0.000 3.601 200 L HA -0.273 4.067 4.340 -0.000 0.000 0.469 200 L C -0.569 176.257 176.870 -0.073 0.000 1.294 200 L CA 0.345 55.125 54.840 -0.101 0.000 0.829 200 L CB -1.553 40.390 42.059 -0.193 0.000 1.628 200 L HN 0.191 nan 8.230 nan 0.000 0.868 201 K N 1.077 121.445 120.400 -0.054 0.000 2.339 201 K HA 0.397 4.717 4.320 -0.000 0.000 0.286 201 K C 1.019 177.596 176.600 -0.037 0.000 1.050 201 K CA 0.328 56.587 56.287 -0.046 0.000 0.956 201 K CB 1.002 33.473 32.500 -0.048 0.000 0.990 201 K HN 0.311 nan 8.250 nan 0.000 0.475 202 G N 1.574 110.356 108.800 -0.031 0.000 2.441 202 G HA2 0.330 4.289 3.960 -0.000 0.000 0.243 202 G HA3 0.330 4.289 3.960 -0.000 0.000 0.243 202 G C -0.209 174.684 174.900 -0.012 0.000 1.281 202 G CA -0.476 44.615 45.100 -0.015 0.000 0.854 202 G HN 0.421 nan 8.290 nan 0.000 0.560 203 V N -0.360 119.564 119.914 0.018 0.000 2.962 203 V HA 0.604 4.724 4.120 -0.000 0.000 0.313 203 V C -0.283 175.861 176.094 0.084 0.000 1.099 203 V CA -1.391 60.928 62.300 0.032 0.000 0.971 203 V CB 2.197 34.044 31.823 0.040 0.000 1.028 203 V HN 0.731 nan 8.190 nan 0.000 0.430 204 E N 2.248 122.503 120.200 0.090 0.000 2.070 204 E HA 0.656 5.006 4.350 -0.000 0.000 0.282 204 E C -0.019 176.663 176.600 0.137 0.000 1.104 204 E CA 0.145 56.598 56.400 0.087 0.000 0.876 204 E CB 1.213 30.945 29.700 0.054 0.000 1.055 204 E HN 1.129 nan 8.360 nan 0.000 0.401 205 A N 2.351 125.221 122.820 0.085 0.000 2.566 205 A HA 0.550 4.870 4.320 -0.000 0.000 0.290 205 A C -1.497 176.082 177.584 -0.008 0.000 1.071 205 A CA -0.643 51.412 52.037 0.030 0.000 0.658 205 A CB 1.552 20.561 19.000 0.015 0.000 1.285 205 A HN 0.250 nan 8.150 nan 0.000 0.427 206 V N 1.507 121.395 119.914 -0.043 0.000 2.488 206 V HA 0.367 4.487 4.120 -0.000 0.000 0.293 206 V C -0.393 175.672 176.094 -0.048 0.000 1.027 206 V CA -0.143 62.135 62.300 -0.036 0.000 0.862 206 V CB 1.252 33.056 31.823 -0.033 0.000 1.008 206 V HN 0.713 nan 8.190 nan 0.000 0.428 207 I N 3.343 123.892 120.570 -0.036 0.000 2.638 207 I HA 0.191 4.361 4.170 -0.000 0.000 0.286 207 I C 0.640 176.759 176.117 0.003 0.000 1.088 207 I CA 0.001 61.285 61.300 -0.027 0.000 1.397 207 I CB 0.643 38.634 38.000 -0.015 0.000 1.414 207 I HN 0.590 nan 8.210 nan 0.000 0.566 208 D N 5.770 126.199 120.400 0.049 0.000 2.371 208 D HA -0.017 4.623 4.640 -0.000 0.000 0.256 208 D C 1.060 177.401 176.300 0.068 0.000 1.193 208 D CA -0.185 53.872 54.000 0.094 0.000 0.881 208 D CB 1.106 42.053 40.800 0.245 0.000 1.143 208 D HN 0.592 nan 8.370 nan 0.000 0.473 209 K N 3.448 123.849 120.400 0.003 0.000 2.074 209 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 209 K C 0.822 177.372 176.600 -0.083 0.000 1.048 209 K CA 1.291 57.551 56.287 -0.045 0.000 0.926 209 K CB 0.055 32.525 32.500 -0.050 0.000 0.713 209 K HN 0.279 nan 8.250 nan 0.000 0.444 210 D N 0.208 120.528 120.400 -0.134 0.000 2.178 210 D HA -0.090 4.549 4.640 -0.000 0.000 0.202 210 D C 1.739 177.818 176.300 -0.369 0.000 0.974 210 D CA 1.019 54.847 54.000 -0.286 0.000 0.841 210 D CB -0.178 40.380 40.800 -0.404 0.000 0.953 210 D HN 0.236 nan 8.370 nan 0.000 0.478 211 F N 1.257 121.172 119.950 -0.058 0.000 2.335 211 F HA 0.110 4.637 4.527 -0.000 0.000 0.296 211 F C 2.442 178.212 175.800 -0.050 0.000 1.091 211 F CA 0.394 58.365 58.000 -0.048 0.000 1.399 211 F CB -0.476 38.500 39.000 -0.041 0.000 1.067 211 F HN -0.109 nan 8.300 nan 0.000 0.520 212 A N -0.545 122.325 122.820 0.082 0.000 1.873 212 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 212 A C 2.389 179.955 177.584 -0.030 0.000 1.186 212 A CA 1.999 54.050 52.037 0.022 0.000 0.616 212 A CB -1.064 17.929 19.000 -0.012 0.000 0.823 212 A HN 0.275 nan 8.150 nan 0.000 0.442 213 S N -0.386 115.265 115.700 -0.081 0.000 2.368 213 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 213 S C 2.001 176.503 174.600 -0.165 0.000 1.030 213 S CA 1.265 59.387 58.200 -0.130 0.000 0.999 213 S CB -0.302 62.799 63.200 -0.165 0.000 0.844 213 S HN 0.639 nan 8.310 nan 0.000 0.459 214 E N 1.707 121.813 120.200 -0.158 0.000 2.058 214 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 214 E C 2.022 178.607 176.600 -0.027 0.000 0.997 214 E CA 1.315 57.628 56.400 -0.146 0.000 0.801 214 E CB -0.187 29.477 29.700 -0.061 0.000 0.746 214 E HN 0.245 nan 8.360 nan 0.000 0.450 215 K N 0.673 121.087 120.400 0.023 0.000 2.097 215 K HA -0.116 4.203 4.320 -0.000 0.000 0.205 215 K C 2.261 178.876 176.600 0.025 0.000 1.050 215 K CA 0.897 57.215 56.287 0.052 0.000 0.938 215 K CB -0.722 31.812 32.500 0.057 0.000 0.718 215 K HN 0.168 nan 8.250 nan 0.000 0.442 216 L N 0.419 121.633 121.223 -0.016 0.000 2.017 216 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 216 L C 2.093 178.948 176.870 -0.026 0.000 1.073 216 L CA 2.214 57.039 54.840 -0.026 0.000 0.745 216 L CB -1.114 40.913 42.059 -0.052 0.000 0.894 216 L HN 0.204 nan 8.230 nan 0.000 0.432 217 A N -0.846 121.922 122.820 -0.087 0.000 1.940 217 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 217 A C 2.189 179.858 177.584 0.142 0.000 1.176 217 A CA 2.002 53.977 52.037 -0.104 0.000 0.631 217 A CB -0.645 18.022 19.000 -0.555 0.000 0.814 217 A HN 0.645 nan 8.150 nan 0.000 0.446 218 E N -0.309 120.005 120.200 0.189 0.000 2.028 218 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 218 E C 1.955 178.623 176.600 0.113 0.000 0.988 218 E CA 1.149 57.678 56.400 0.215 0.000 0.799 218 E CB -0.276 29.527 29.700 0.173 0.000 0.755 218 E HN 0.633 nan 8.360 nan 0.000 0.447 219 L N 0.783 122.049 121.223 0.072 0.000 2.191 219 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 219 L C 2.284 179.175 176.870 0.035 0.000 1.103 219 L CA 0.674 55.540 54.840 0.043 0.000 0.769 219 L CB -0.303 41.773 42.059 0.028 0.000 0.908 219 L HN 0.156 nan 8.230 nan 0.000 0.438 220 V N -4.661 115.277 119.914 0.039 0.000 3.542 220 V HA 0.169 4.289 4.120 -0.000 0.000 0.296 220 V C 0.429 176.552 176.094 0.048 0.000 1.364 220 V CA 0.042 62.360 62.300 0.030 0.000 1.118 220 V CB -0.362 31.470 31.823 0.015 0.000 0.972 220 V HN 0.446 nan 8.190 nan 0.000 0.430 221 D N 0.927 121.371 120.400 0.074 0.000 2.697 221 D HA -0.168 4.472 4.640 -0.000 0.000 0.238 221 D C 0.451 176.815 176.300 0.106 0.000 1.152 221 D CA 0.887 54.939 54.000 0.086 0.000 0.666 221 D CB -0.999 39.830 40.800 0.049 0.000 1.037 221 D HN 1.126 nan 8.370 nan 0.000 0.423 222 A N 0.448 123.359 122.820 0.151 0.000 2.366 222 A HA 0.297 4.617 4.320 -0.000 0.000 0.249 222 A C 1.326 179.051 177.584 0.235 0.000 1.084 222 A CA 0.274 52.395 52.037 0.141 0.000 0.794 222 A CB 0.500 19.536 19.000 0.059 0.000 1.034 222 A HN 0.334 nan 8.150 nan 0.000 0.491 223 D N -0.038 120.457 120.400 0.158 0.000 2.216 223 D HA 0.266 4.905 4.640 -0.000 0.000 0.208 223 D C 0.580 177.019 176.300 0.231 0.000 0.960 223 D CA 1.713 55.803 54.000 0.150 0.000 0.861 223 D CB 0.214 41.062 40.800 0.079 0.000 0.985 223 D HN 0.664 nan 8.370 nan 0.000 0.493 224 A N 0.524 123.452 122.820 0.179 0.000 2.486 224 A HA 0.535 4.854 4.320 -0.000 0.000 0.300 224 A C -1.608 175.924 177.584 -0.088 0.000 1.048 224 A CA -0.604 51.527 52.037 0.157 0.000 0.696 224 A CB 1.759 20.776 19.000 0.029 0.000 1.278 224 A HN 0.076 nan 8.150 nan 0.000 0.405 225 L N 2.788 123.876 121.223 -0.225 0.000 2.287 225 L HA 0.701 5.041 4.340 -0.000 0.000 0.287 225 L C -1.081 175.653 176.870 -0.226 0.000 1.022 225 L CA -0.261 54.299 54.840 -0.466 0.000 0.814 225 L CB 1.567 43.093 42.059 -0.889 0.000 1.217 225 L HN 0.412 nan 8.230 nan 0.000 0.420 226 V N 7.073 126.868 119.914 -0.197 0.000 2.347 226 V HA 0.436 4.556 4.120 -0.000 0.000 0.280 226 V C 0.185 176.189 176.094 -0.149 0.000 1.021 226 V CA -0.338 61.876 62.300 -0.145 0.000 0.847 226 V CB 1.157 32.908 31.823 -0.120 0.000 0.990 226 V HN 0.605 nan 8.190 nan 0.000 0.444 227 I N 6.054 126.539 120.570 -0.142 0.000 2.354 227 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 227 I C -0.266 175.779 176.117 -0.120 0.000 0.989 227 I CA -0.421 60.792 61.300 -0.146 0.000 1.188 227 I CB 1.529 39.427 38.000 -0.169 0.000 1.342 227 I HN 0.359 nan 8.210 nan 0.000 0.457 228 L N 6.045 127.205 121.223 -0.106 0.000 2.375 228 L HA 0.576 4.916 4.340 -0.000 0.000 0.271 228 L C 0.510 177.327 176.870 -0.088 0.000 1.107 228 L CA -0.254 54.530 54.840 -0.094 0.000 0.806 228 L CB 1.409 43.423 42.059 -0.075 0.000 1.146 228 L HN 0.684 nan 8.230 nan 0.000 0.447 229 T N -2.172 112.327 114.554 -0.091 0.000 2.716 229 T HA 0.422 4.771 4.350 -0.000 0.000 0.286 229 T C 0.685 175.334 174.700 -0.084 0.000 1.052 229 T CA -0.097 61.953 62.100 -0.083 0.000 1.024 229 T CB 1.509 70.326 68.868 -0.085 0.000 1.349 229 T HN 0.558 nan 8.240 nan 0.000 0.525 230 G N -0.361 108.392 108.800 -0.079 0.000 2.777 230 G HA2 0.401 4.361 3.960 -0.000 0.000 0.211 230 G HA3 0.401 4.361 3.960 -0.000 0.000 0.211 230 G C 0.584 175.431 174.900 -0.087 0.000 1.149 230 G CA 0.597 45.651 45.100 -0.077 0.000 0.785 230 G HN 1.099 nan 8.290 nan 0.000 0.536 231 V N -3.638 116.219 119.914 -0.094 0.000 3.284 231 V HA 0.527 4.646 4.120 -0.000 0.000 0.309 231 V C 0.503 176.516 176.094 -0.134 0.000 1.190 231 V CA -0.677 61.569 62.300 -0.090 0.000 1.038 231 V CB 1.489 33.276 31.823 -0.060 0.000 1.198 231 V HN -0.071 nan 8.190 nan 0.000 0.465 232 D N -1.282 119.019 120.400 -0.163 0.000 2.240 232 D HA 0.133 4.773 4.640 -0.000 0.000 0.206 232 D C -0.428 175.549 176.300 -0.538 0.000 0.963 232 D CA 1.727 55.500 54.000 -0.379 0.000 0.863 232 D CB 0.243 40.769 40.800 -0.456 0.000 0.973 232 D HN 0.607 nan 8.370 nan 0.000 0.501 233 Y N -0.439 119.840 120.300 -0.035 0.000 2.524 233 Y HA 0.291 4.840 4.550 -0.001 0.000 0.347 233 Y C -0.047 175.832 175.900 -0.034 0.000 1.005 233 Y CA -1.083 56.998 58.100 -0.031 0.000 1.025 233 Y CB 1.585 40.035 38.460 -0.018 0.000 1.275 233 Y HN -0.420 nan 8.280 nan 0.000 0.460 234 V N 2.319 122.315 119.914 0.136 0.000 2.529 234 V HA 0.001 4.120 4.120 -0.000 0.000 0.292 234 V C 0.093 176.233 176.094 0.077 0.000 1.028 234 V CA -0.138 62.199 62.300 0.063 0.000 1.074 234 V CB 0.270 32.104 31.823 0.019 0.000 0.958 234 V HN 0.875 nan 8.190 nan 0.000 0.481 235 C N 8.115 127.455 119.300 0.067 0.000 2.379 235 C HA 0.754 5.213 4.460 -0.000 0.000 0.323 235 C C -0.069 174.938 174.990 0.029 0.000 1.262 235 C CA -0.905 58.148 59.018 0.057 0.000 1.581 235 C CB -0.307 27.506 27.740 0.123 0.000 2.221 235 C HN 0.869 nan 8.230 nan 0.000 0.497 236 I N 4.008 124.529 120.570 -0.082 0.000 2.562 236 I HA 0.585 4.754 4.170 -0.000 0.000 0.301 236 I C -0.030 176.048 176.117 -0.065 0.000 1.003 236 I CA -0.346 60.845 61.300 -0.182 0.000 1.127 236 I CB 1.265 38.879 38.000 -0.645 0.000 1.304 236 I HN 0.731 nan 8.210 nan 0.000 0.446 237 N N 2.312 121.028 118.700 0.026 0.000 2.758 237 N HA -0.293 4.447 4.740 -0.000 0.000 0.248 237 N C -0.630 174.921 175.510 0.068 0.000 1.076 237 N CA 0.720 53.806 53.050 0.060 0.000 0.696 237 N CB -1.694 36.810 38.487 0.027 0.000 0.979 237 N HN 0.846 nan 8.380 nan 0.000 0.550 238 Y N 1.045 121.341 120.300 -0.007 0.000 2.721 238 Y HA 0.237 4.787 4.550 -0.000 0.000 0.329 238 Y C 1.645 177.546 175.900 0.001 0.000 1.211 238 Y CA 1.663 59.761 58.100 -0.002 0.000 1.512 238 Y CB -0.031 38.432 38.460 0.006 0.000 1.249 238 Y HN 0.435 nan 8.280 nan 0.000 0.549 239 G N 3.868 112.296 108.800 -0.619 0.000 2.148 239 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.254 239 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.254 239 G C 0.037 174.821 174.900 -0.193 0.000 0.981 239 G CA 0.352 45.176 45.100 -0.460 0.000 0.670 239 G HN 0.608 nan 8.290 nan 0.000 0.528 240 K N -0.563 119.761 120.400 -0.127 0.000 2.340 240 K HA 0.493 4.813 4.320 -0.000 0.000 0.244 240 K C -1.764 174.802 176.600 -0.057 0.000 0.973 240 K CA -2.097 54.151 56.287 -0.065 0.000 0.828 240 K CB 2.206 34.692 32.500 -0.024 0.000 1.226 240 K HN -0.178 nan 8.250 nan 0.000 0.437 241 P HA -0.196 nan 4.420 nan 0.000 0.218 241 P C 0.021 177.306 177.300 -0.025 0.000 1.146 241 P CA 1.366 64.447 63.100 -0.032 0.000 0.813 241 P CB 0.102 31.789 31.700 -0.021 0.000 0.778 242 D N -1.406 118.985 120.400 -0.016 0.000 2.460 242 D HA 0.001 4.641 4.640 -0.000 0.000 0.229 242 D C 0.255 176.543 176.300 -0.019 0.000 1.170 242 D CA -0.311 53.684 54.000 -0.009 0.000 0.827 242 D CB -0.975 39.831 40.800 0.010 0.000 0.973 242 D HN 0.196 nan 8.370 nan 0.000 0.496 243 E N 1.340 121.522 120.200 -0.031 0.000 2.452 243 E HA -0.010 4.340 4.350 -0.000 0.000 0.261 243 E C -0.443 176.134 176.600 -0.038 0.000 0.987 243 E CA 0.230 56.611 56.400 -0.032 0.000 0.926 243 E CB 0.570 30.239 29.700 -0.050 0.000 0.934 243 E HN 0.110 nan 8.360 nan 0.000 0.452 244 K N 3.660 124.029 120.400 -0.052 0.000 2.535 244 K HA 0.168 4.488 4.320 -0.000 0.000 0.251 244 K C -1.359 175.191 176.600 -0.083 0.000 0.942 244 K CA -0.559 55.684 56.287 -0.074 0.000 0.798 244 K CB 1.451 33.895 32.500 -0.094 0.000 1.267 244 K HN 0.494 nan 8.250 nan 0.000 0.434 245 Q N 4.210 123.954 119.800 -0.095 0.000 2.331 245 Q HA 0.313 4.653 4.340 -0.000 0.000 0.257 245 Q C -0.572 175.319 176.000 -0.181 0.000 0.957 245 Q CA -0.589 55.147 55.803 -0.111 0.000 0.923 245 Q CB 1.381 30.020 28.738 -0.165 0.000 1.212 245 Q HN 0.446 nan 8.270 nan 0.000 0.443 246 L N 2.886 124.049 121.223 -0.099 0.000 2.360 246 L HA 0.133 4.472 4.340 -0.000 0.000 0.276 246 L C 1.316 178.156 176.870 -0.050 0.000 1.121 246 L CA -0.072 54.730 54.840 -0.065 0.000 0.845 246 L CB 0.275 42.321 42.059 -0.021 0.000 1.143 246 L HN 0.816 nan 8.230 nan 0.000 0.452 247 T N -0.332 114.175 114.554 -0.079 0.000 3.074 247 T HA 0.079 4.429 4.350 -0.000 0.000 0.182 247 T C 0.604 175.336 174.700 0.054 0.000 0.747 247 T CA -0.349 61.731 62.100 -0.035 0.000 1.884 247 T CB -0.130 68.667 68.868 -0.118 0.000 2.388 247 T HN 0.497 nan 8.240 nan 0.000 0.421 248 N N 1.881 120.604 118.700 0.038 0.000 2.406 248 N HA 0.504 5.244 4.740 -0.000 0.000 0.251 248 N C -0.655 174.889 175.510 0.057 0.000 1.069 248 N CA -0.605 52.475 53.050 0.050 0.000 0.947 248 N CB 1.433 39.943 38.487 0.039 0.000 1.111 248 N HN 0.545 nan 8.380 nan 0.000 0.497 249 V N -0.376 119.580 119.914 0.070 0.000 3.001 249 V HA 0.687 4.807 4.120 -0.000 0.000 0.314 249 V C 0.355 176.489 176.094 0.068 0.000 1.099 249 V CA -0.856 61.498 62.300 0.090 0.000 0.989 249 V CB 1.560 33.473 31.823 0.151 0.000 1.040 249 V HN 0.570 nan 8.190 nan 0.000 0.434 250 T N -1.013 113.579 114.554 0.063 0.000 2.948 250 T HA 0.562 4.912 4.350 -0.000 0.000 0.285 250 T C 0.939 175.670 174.700 0.052 0.000 1.019 250 T CA -0.033 62.092 62.100 0.042 0.000 1.013 250 T CB 1.554 70.436 68.868 0.023 0.000 1.117 250 T HN 0.617 nan 8.240 nan 0.000 0.533 251 V N 1.407 121.343 119.914 0.036 0.000 2.343 251 V HA -0.115 4.005 4.120 -0.000 0.000 0.247 251 V C 3.132 179.255 176.094 0.048 0.000 1.051 251 V CA 2.423 64.749 62.300 0.043 0.000 1.036 251 V CB -1.613 30.226 31.823 0.026 0.000 0.654 251 V HN 1.079 nan 8.190 nan 0.000 0.451 252 A N -0.196 122.639 122.820 0.026 0.000 1.892 252 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 252 A C 2.153 179.735 177.584 -0.003 0.000 1.188 252 A CA 2.215 54.258 52.037 0.010 0.000 0.631 252 A CB -0.576 18.422 19.000 -0.005 0.000 0.822 252 A HN 0.653 nan 8.150 nan 0.000 0.447 253 E N -0.250 119.944 120.200 -0.010 0.000 2.085 253 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 253 E C 1.988 178.586 176.600 -0.003 0.000 0.994 253 E CA 1.184 57.535 56.400 -0.081 0.000 0.801 253 E CB -0.328 29.358 29.700 -0.023 0.000 0.743 253 E HN 0.643 nan 8.360 nan 0.000 0.453 254 L N 1.131 122.463 121.223 0.182 0.000 2.046 254 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 254 L C 2.440 179.506 176.870 0.327 0.000 1.077 254 L CA 0.904 55.961 54.840 0.362 0.000 0.747 254 L CB -0.379 41.811 42.059 0.218 0.000 0.896 254 L HN 0.097 nan 8.230 nan 0.000 0.432 255 E N 0.035 120.336 120.200 0.168 0.000 2.110 255 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 255 E C 1.951 178.617 176.600 0.110 0.000 0.988 255 E CA 1.065 57.547 56.400 0.136 0.000 0.804 255 E CB -0.067 29.678 29.700 0.075 0.000 0.745 255 E HN 0.527 nan 8.360 nan 0.000 0.458 256 E N -0.241 119.978 120.200 0.032 0.000 2.072 256 E HA -0.178 4.171 4.350 -0.000 0.000 0.191 256 E C 1.768 178.379 176.600 0.018 0.000 0.985 256 E CA 0.728 57.101 56.400 -0.045 0.000 0.801 256 E CB -0.020 29.568 29.700 -0.186 0.000 0.750 256 E HN 0.215 nan 8.360 nan 0.000 0.452 257 Y N 1.049 121.433 120.300 0.140 0.000 2.242 257 Y HA -0.127 4.423 4.550 -0.001 0.000 0.291 257 Y C 2.181 178.123 175.900 0.069 0.000 1.137 257 Y CA 1.101 59.284 58.100 0.138 0.000 1.181 257 Y CB -0.129 38.377 38.460 0.077 0.000 0.989 257 Y HN -0.035 nan 8.280 nan 0.000 0.527 258 K N -0.075 120.521 120.400 0.327 0.000 2.057 258 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 258 K C 1.916 178.577 176.600 0.101 0.000 1.049 258 K CA 1.574 58.006 56.287 0.241 0.000 0.931 258 K CB -0.315 32.368 32.500 0.304 0.000 0.714 258 K HN 0.418 nan 8.250 nan 0.000 0.440 259 Q N -0.080 119.772 119.800 0.088 0.000 2.364 259 Q HA -0.028 4.312 4.340 -0.000 0.000 0.207 259 Q C 1.471 177.466 176.000 -0.008 0.000 0.970 259 Q CA 0.910 56.734 55.803 0.035 0.000 0.888 259 Q CB 0.148 28.904 28.738 0.030 0.000 0.951 259 Q HN 0.290 nan 8.270 nan 0.000 0.469 260 A N -0.474 122.336 122.820 -0.017 0.000 2.307 260 A HA 0.395 4.715 4.320 -0.000 0.000 0.218 260 A C 1.311 178.702 177.584 -0.321 0.000 1.228 260 A CA 0.536 52.507 52.037 -0.110 0.000 0.857 260 A CB -0.115 18.885 19.000 0.000 0.000 0.897 260 A HN 0.377 nan 8.150 nan 0.000 0.495 261 G N -0.782 107.878 108.800 -0.234 0.000 2.143 261 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.249 261 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.249 261 G C 0.116 174.812 174.900 -0.339 0.000 0.981 261 G CA 0.260 45.212 45.100 -0.248 0.000 0.665 261 G HN 0.658 nan 8.290 nan 0.000 0.528 262 H N -0.690 118.224 119.070 -0.259 0.000 2.544 262 H HA 0.557 5.112 4.556 -0.001 0.000 0.365 262 H C 0.979 176.003 175.328 -0.507 0.000 1.268 262 H CA 0.422 56.145 56.048 -0.543 0.000 1.400 262 H CB 0.183 29.335 29.762 -1.017 0.000 1.538 262 H HN 0.518 nan 8.280 nan 0.000 0.597 263 F N -2.416 117.627 119.950 0.154 0.000 2.144 263 F HA -0.122 4.405 4.527 -0.001 0.000 0.487 263 F C 0.451 176.283 175.800 0.054 0.000 1.250 263 F CA -0.469 57.578 58.000 0.077 0.000 1.572 263 F CB -1.864 37.181 39.000 0.075 0.000 2.498 263 F HN 0.703 nan 8.300 nan 0.000 0.729 264 A N 4.723 127.663 122.820 0.199 0.000 2.548 264 A HA 0.422 4.742 4.320 -0.000 0.000 0.247 264 A C -1.140 176.512 177.584 0.113 0.000 1.067 264 A CA -0.577 51.528 52.037 0.115 0.000 0.757 264 A CB 0.034 19.079 19.000 0.075 0.000 0.996 264 A HN 0.524 nan 8.150 nan 0.000 0.504 265 P HA -0.143 nan 4.420 nan 0.000 0.218 265 P C 1.377 178.715 177.300 0.063 0.000 1.146 265 P CA 1.971 65.118 63.100 0.078 0.000 0.813 265 P CB 0.275 32.008 31.700 0.055 0.000 0.778 266 G N -1.993 106.838 108.800 0.051 0.000 2.921 266 G HA2 0.013 3.973 3.960 -0.000 0.000 0.213 266 G HA3 0.013 3.973 3.960 -0.000 0.000 0.213 266 G C 1.200 176.124 174.900 0.040 0.000 1.143 266 G CA 0.699 45.823 45.100 0.040 0.000 0.764 266 G HN 0.403 nan 8.290 nan 0.000 0.542 267 S N -0.417 115.308 115.700 0.041 0.000 3.393 267 S HA 0.205 4.675 4.470 -0.000 0.000 0.209 267 S C 2.001 176.612 174.600 0.018 0.000 0.897 267 S CA 0.682 58.897 58.200 0.025 0.000 0.825 267 S CB -0.210 63.000 63.200 0.015 0.000 0.898 267 S HN 0.005 nan 8.310 nan 0.000 0.615 268 M N 1.584 121.204 119.600 0.034 0.000 2.156 268 M HA 0.329 4.809 4.480 -0.000 0.000 0.264 268 M C 1.925 178.217 176.300 -0.012 0.000 1.067 268 M CA 0.949 56.256 55.300 0.012 0.000 1.131 268 M CB -1.066 31.583 32.600 0.081 0.000 1.368 268 M HN 0.398 nan 8.290 nan 0.000 0.416 269 L N 0.689 121.962 121.223 0.083 0.000 2.013 269 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 269 L C -0.958 175.940 176.870 0.047 0.000 1.073 269 L CA 2.327 57.222 54.840 0.092 0.000 0.753 269 L CB -1.914 40.239 42.059 0.157 0.000 0.890 269 L HN 0.180 nan 8.230 nan 0.000 0.432 270 P HA -0.168 nan 4.420 nan 0.000 0.217 270 P C 1.357 178.640 177.300 -0.028 0.000 1.150 270 P CA 1.673 64.857 63.100 0.140 0.000 0.832 270 P CB -0.017 31.788 31.700 0.175 0.000 0.787 271 K N -0.839 119.498 120.400 -0.105 0.000 2.057 271 K HA -0.069 4.250 4.320 -0.000 0.000 0.206 271 K C 1.948 178.433 176.600 -0.191 0.000 1.050 271 K CA 1.105 57.279 56.287 -0.188 0.000 0.935 271 K CB -0.558 31.846 32.500 -0.160 0.000 0.715 271 K HN 0.085 nan 8.250 nan 0.000 0.439 272 I N 1.914 122.357 120.570 -0.211 0.000 2.226 272 I HA -0.207 3.962 4.170 -0.000 0.000 0.245 272 I C 2.166 178.219 176.117 -0.107 0.000 1.100 272 I CA 1.465 62.611 61.300 -0.257 0.000 1.374 272 I CB -0.913 36.781 38.000 -0.509 0.000 1.057 272 I HN 0.200 nan 8.210 nan 0.000 0.413 273 E N 1.074 121.260 120.200 -0.023 0.000 2.077 273 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 273 E C 2.337 178.987 176.600 0.083 0.000 0.989 273 E CA 1.442 57.893 56.400 0.084 0.000 0.800 273 E CB -0.271 29.551 29.700 0.204 0.000 0.746 273 E HN 0.453 nan 8.360 nan 0.000 0.452 274 A N 1.641 124.425 122.820 -0.060 0.000 1.902 274 A HA -0.093 4.226 4.320 -0.000 0.000 0.217 274 A C 2.446 179.997 177.584 -0.055 0.000 1.181 274 A CA 2.120 54.041 52.037 -0.192 0.000 0.623 274 A CB -0.593 18.042 19.000 -0.609 0.000 0.818 274 A HN 0.272 nan 8.150 nan 0.000 0.443 275 A N 0.006 122.788 122.820 -0.063 0.000 1.877 275 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 275 A C 2.137 179.763 177.584 0.069 0.000 1.186 275 A CA 1.554 53.595 52.037 0.007 0.000 0.620 275 A CB -0.625 18.351 19.000 -0.040 0.000 0.822 275 A HN 0.496 nan 8.150 nan 0.000 0.443 276 I N -0.774 119.820 120.570 0.041 0.000 2.179 276 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 276 I C 2.838 178.996 176.117 0.068 0.000 1.088 276 I CA 1.859 63.189 61.300 0.050 0.000 1.357 276 I CB -0.418 37.611 38.000 0.049 0.000 1.051 276 I HN 0.523 nan 8.210 nan 0.000 0.409 277 Q N 0.451 120.311 119.800 0.100 0.000 2.096 277 Q HA -0.276 4.064 4.340 -0.000 0.000 0.204 277 Q C 2.266 178.348 176.000 0.136 0.000 0.982 277 Q CA 2.073 57.947 55.803 0.118 0.000 0.850 277 Q CB -0.164 28.673 28.738 0.166 0.000 0.901 277 Q HN 0.439 nan 8.270 nan 0.000 0.422 278 F N 0.045 119.995 119.950 -0.000 0.000 2.146 278 F HA -0.149 4.377 4.527 -0.001 0.000 0.298 278 F C 1.896 177.692 175.800 -0.007 0.000 1.096 278 F CA 1.085 59.079 58.000 -0.009 0.000 1.275 278 F CB -0.370 38.611 39.000 -0.031 0.000 1.008 278 F HN -0.105 nan 8.300 nan 0.000 0.480 279 V N 0.316 120.171 119.914 -0.097 0.000 2.626 279 V HA -0.241 3.879 4.120 -0.000 0.000 0.252 279 V C 1.875 177.872 176.094 -0.161 0.000 1.067 279 V CA 2.083 64.272 62.300 -0.185 0.000 1.081 279 V CB -0.685 31.110 31.823 -0.047 0.000 0.686 279 V HN 0.354 nan 8.190 nan 0.000 0.468 280 E N 0.242 120.388 120.200 -0.090 0.000 2.474 280 E HA -0.044 4.305 4.350 -0.000 0.000 0.194 280 E C 2.234 178.790 176.600 -0.073 0.000 1.041 280 E CA 0.844 57.207 56.400 -0.062 0.000 0.874 280 E CB 0.046 29.737 29.700 -0.015 0.000 0.914 280 E HN 0.762 nan 8.360 nan 0.000 0.498 281 S N 0.275 115.909 115.700 -0.111 0.000 2.355 281 S HA -0.088 4.382 4.470 -0.000 0.000 0.222 281 S C 1.076 175.613 174.600 -0.105 0.000 1.031 281 S CA 0.691 58.840 58.200 -0.085 0.000 0.993 281 S CB 0.179 63.338 63.200 -0.069 0.000 0.859 281 S HN 0.000 nan 8.310 nan 0.000 0.453 282 Q N 0.288 119.982 119.800 -0.176 0.000 2.590 282 Q HA 0.556 4.896 4.340 -0.000 0.000 0.295 282 Q C -3.195 172.715 176.000 -0.150 0.000 0.973 282 Q CA -1.939 53.782 55.803 -0.136 0.000 0.768 282 Q CB 1.380 30.045 28.738 -0.122 0.000 1.479 282 Q HN 0.122 nan 8.270 nan 0.000 0.419 283 P HA 0.167 nan 4.420 nan 0.000 0.272 283 P C -0.646 176.599 177.300 -0.092 0.000 1.230 283 P CA -0.022 63.028 63.100 -0.083 0.000 0.788 283 P CB 0.384 32.052 31.700 -0.052 0.000 0.949 284 N N -0.775 117.880 118.700 -0.076 0.000 2.740 284 N HA -0.154 4.586 4.740 -0.000 0.000 0.248 284 N C -0.647 174.812 175.510 -0.085 0.000 1.062 284 N CA 1.147 54.160 53.050 -0.060 0.000 0.704 284 N CB -1.055 37.411 38.487 -0.035 0.000 0.968 284 N HN 0.420 nan 8.380 nan 0.000 0.547 285 K N 1.128 121.437 120.400 -0.152 0.000 2.270 285 K HA 0.396 4.715 4.320 -0.000 0.000 0.255 285 K C 0.664 177.190 176.600 -0.123 0.000 0.936 285 K CA -0.449 55.695 56.287 -0.239 0.000 0.809 285 K CB 2.183 34.279 32.500 -0.673 0.000 1.131 285 K HN 0.430 nan 8.250 nan 0.000 0.427 286 Q N 0.051 119.878 119.800 0.044 0.000 2.413 286 Q HA 0.830 5.170 4.340 -0.000 0.000 0.276 286 Q C -1.296 174.848 176.000 0.239 0.000 1.099 286 Q CA -1.227 54.636 55.803 0.100 0.000 0.814 286 Q CB 2.238 31.015 28.738 0.064 0.000 1.379 286 Q HN 0.479 nan 8.270 nan 0.000 0.436 287 A N 2.821 125.738 122.820 0.162 0.000 2.355 287 A HA 0.730 5.050 4.320 -0.000 0.000 0.317 287 A C -0.931 176.673 177.584 0.033 0.000 1.094 287 A CA -0.874 51.239 52.037 0.127 0.000 0.764 287 A CB 0.868 19.943 19.000 0.125 0.000 1.230 287 A HN 0.745 nan 8.150 nan 0.000 0.448 288 I N 2.986 123.547 120.570 -0.016 0.000 2.410 288 I HA 0.353 4.522 4.170 -0.000 0.000 0.286 288 I C -0.903 175.174 176.117 -0.066 0.000 1.009 288 I CA -0.159 61.119 61.300 -0.036 0.000 1.111 288 I CB 1.634 39.603 38.000 -0.051 0.000 1.262 288 I HN 0.494 nan 8.210 nan 0.000 0.443 289 I N 5.918 126.452 120.570 -0.061 0.000 2.359 289 I HA 0.441 4.611 4.170 -0.000 0.000 0.284 289 I C 0.122 176.186 176.117 -0.087 0.000 1.018 289 I CA 0.104 61.354 61.300 -0.083 0.000 1.173 289 I CB 1.602 39.549 38.000 -0.088 0.000 1.326 289 I HN 0.593 nan 8.210 nan 0.000 0.462 290 T N 3.047 117.532 114.554 -0.114 0.000 2.637 290 T HA 0.428 4.778 4.350 -0.000 0.000 0.303 290 T C -0.858 173.749 174.700 -0.154 0.000 1.288 290 T CA -0.409 61.598 62.100 -0.154 0.000 1.040 290 T CB 1.509 70.267 68.868 -0.183 0.000 1.644 290 T HN 0.542 nan 8.240 nan 0.000 0.480 291 S N 0.754 116.341 115.700 -0.187 0.000 2.654 291 S HA 0.525 4.995 4.470 -0.000 0.000 0.283 291 S C 1.177 175.645 174.600 -0.220 0.000 1.180 291 S CA -0.640 57.450 58.200 -0.184 0.000 1.021 291 S CB 1.209 64.294 63.200 -0.191 0.000 1.018 291 S HN 0.644 nan 8.310 nan 0.000 0.532 292 L N 1.357 122.445 121.223 -0.225 0.000 2.012 292 L HA -0.020 4.320 4.340 -0.000 0.000 0.210 292 L C 2.311 178.793 176.870 -0.647 0.000 1.073 292 L CA 2.087 56.752 54.840 -0.292 0.000 0.748 292 L CB -1.186 40.769 42.059 -0.174 0.000 0.891 292 L HN 0.845 nan 8.230 nan 0.000 0.431 293 E N -0.473 119.289 120.200 -0.730 0.000 2.085 293 E HA -0.240 4.109 4.350 -0.000 0.000 0.194 293 E C 2.079 178.359 176.600 -0.533 0.000 0.994 293 E CA 1.408 57.269 56.400 -0.898 0.000 0.801 293 E CB -0.520 28.924 29.700 -0.427 0.000 0.743 293 E HN 0.475 nan 8.360 nan 0.000 0.453 294 N N -0.153 118.334 118.700 -0.355 0.000 2.223 294 N HA -0.065 4.675 4.740 -0.000 0.000 0.185 294 N C 1.416 176.809 175.510 -0.196 0.000 1.016 294 N CA 0.708 53.607 53.050 -0.252 0.000 0.863 294 N CB -0.043 38.291 38.487 -0.256 0.000 0.983 294 N HN 0.132 nan 8.380 nan 0.000 0.429 295 L N -1.002 120.102 121.223 -0.199 0.000 2.156 295 L HA 0.030 4.369 4.340 -0.000 0.000 0.208 295 L C 2.027 178.900 176.870 0.004 0.000 1.095 295 L CA 0.988 55.783 54.840 -0.075 0.000 0.770 295 L CB -0.579 41.445 42.059 -0.059 0.000 0.914 295 L HN 0.248 nan 8.230 nan 0.000 0.439 296 G N -0.948 107.764 108.800 -0.146 0.000 2.776 296 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.209 296 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.209 296 G C 1.550 176.184 174.900 -0.443 0.000 1.145 296 G CA 0.878 45.916 45.100 -0.105 0.000 0.791 296 G HN 0.505 nan 8.290 nan 0.000 0.530 297 S N -1.038 114.530 115.700 -0.221 0.000 2.506 297 S HA 0.254 4.724 4.470 -0.000 0.000 0.219 297 S C 1.194 175.826 174.600 0.053 0.000 1.031 297 S CA -0.347 57.761 58.200 -0.153 0.000 0.911 297 S CB -0.176 62.967 63.200 -0.096 0.000 0.812 297 S HN 0.223 nan 8.310 nan 0.000 0.497 298 M N 3.321 123.003 119.600 0.135 0.000 2.323 298 M HA 0.042 4.522 4.480 -0.000 0.000 0.386 298 M C -0.353 176.115 176.300 0.280 0.000 1.525 298 M CA 0.534 55.952 55.300 0.196 0.000 0.914 298 M CB 0.223 32.941 32.600 0.197 0.000 2.042 298 M HN 0.310 nan 8.290 nan 0.000 0.483 299 S N 4.607 120.403 115.700 0.160 0.000 2.520 299 S HA 0.618 5.087 4.470 -0.000 0.000 0.324 299 S C 0.521 175.155 174.600 0.057 0.000 1.069 299 S CA 0.255 58.520 58.200 0.109 0.000 1.121 299 S CB 0.385 63.637 63.200 0.087 0.000 0.971 299 S HN 1.215 nan 8.310 nan 0.000 0.463 300 G N 5.346 114.146 108.800 -0.000 0.000 2.677 300 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.321 300 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.321 300 G C 0.294 175.228 174.900 0.058 0.000 1.181 300 G CA 0.826 45.908 45.100 -0.030 0.000 0.965 300 G HN 0.637 nan 8.290 nan 0.000 0.548 301 D N 1.648 122.092 120.400 0.073 0.000 2.369 301 D HA 0.199 4.839 4.640 -0.000 0.000 0.211 301 D C 1.095 177.450 176.300 0.091 0.000 1.077 301 D CA 0.518 54.583 54.000 0.108 0.000 0.842 301 D CB 0.262 41.109 40.800 0.077 0.000 0.947 301 D HN 0.563 nan 8.370 nan 0.000 0.509 302 E N 1.844 122.093 120.200 0.083 0.000 1.833 302 E HA -0.022 4.328 4.350 -0.000 0.000 0.258 302 E C -0.233 176.412 176.600 0.076 0.000 1.257 302 E CA -0.028 56.416 56.400 0.073 0.000 1.003 302 E CB -0.376 29.365 29.700 0.068 0.000 1.068 302 E HN 0.241 nan 8.360 nan 0.000 0.422 303 I N 5.834 126.444 120.570 0.066 0.000 2.206 303 I HA 0.058 4.227 4.170 -0.000 0.000 0.292 303 I C -0.002 176.137 176.117 0.037 0.000 1.156 303 I CA -0.589 60.736 61.300 0.043 0.000 1.356 303 I CB 0.365 38.381 38.000 0.027 0.000 1.494 303 I HN 0.193 nan 8.210 nan 0.000 0.601 304 V N 4.651 124.574 119.914 0.016 0.000 2.901 304 V HA 0.484 4.604 4.120 -0.000 0.000 0.307 304 V C 1.005 177.032 176.094 -0.111 0.000 1.084 304 V CA 0.378 62.671 62.300 -0.012 0.000 1.184 304 V CB 0.311 32.083 31.823 -0.085 0.000 0.941 304 V HN 0.979 nan 8.190 nan 0.000 0.493 305 G N 3.321 112.026 108.800 -0.159 0.000 2.408 305 G HA2 -0.023 3.936 3.960 -0.000 0.000 0.682 305 G HA3 -0.023 3.936 3.960 -0.000 0.000 0.682 305 G C -0.502 174.518 174.900 0.200 0.000 1.303 305 G CA -0.483 44.499 45.100 -0.197 0.000 0.966 305 G HN 0.766 nan 8.290 nan 0.000 0.560 306 T N 0.771 115.419 114.554 0.157 0.000 2.727 306 T HA 0.476 4.825 4.350 -0.000 0.000 0.295 306 T C 0.397 175.139 174.700 0.069 0.000 0.915 306 T CA -0.094 62.094 62.100 0.148 0.000 1.066 306 T CB 1.043 69.965 68.868 0.090 0.000 0.891 306 T HN 0.922 nan 8.240 nan 0.000 0.516 307 V N 5.354 125.314 119.914 0.076 0.000 2.347 307 V HA 0.309 4.429 4.120 -0.000 0.000 0.280 307 V C 0.212 176.334 176.094 0.047 0.000 1.021 307 V CA -0.789 61.541 62.300 0.050 0.000 0.847 307 V CB 1.311 33.165 31.823 0.053 0.000 0.990 307 V HN 0.654 nan 8.190 nan 0.000 0.444 308 V N 5.261 125.199 119.914 0.039 0.000 2.439 308 V HA 0.723 4.842 4.120 -0.000 0.000 0.282 308 V C 0.541 176.656 176.094 0.035 0.000 1.039 308 V CA -0.051 62.272 62.300 0.039 0.000 0.913 308 V CB 1.500 33.343 31.823 0.032 0.000 0.983 308 V HN 1.062 nan 8.190 nan 0.000 0.460 309 T N 1.358 115.927 114.554 0.026 0.000 2.669 309 T HA 0.758 5.108 4.350 -0.000 0.000 0.283 309 T C -0.503 174.198 174.700 0.001 0.000 1.019 309 T CA -0.516 61.590 62.100 0.009 0.000 1.039 309 T CB 2.039 70.913 68.868 0.010 0.000 1.374 309 T HN 0.994 nan 8.240 nan 0.000 0.523 310 K N 0.000 120.393 120.400 -0.012 0.000 2.780 310 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 310 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 310 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 310 K HN 0.000 nan 8.250 nan 0.000 0.543