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 2rfw_1_B DATA FIRST_RESID 2 DATA SEQUENCE RAGNETPENH PPLTWQRcTA PGNcQTVNAE VVIDANWRWL HDDNMQNcYD DATA SEQUENCE GNQWTNAcST ATDcAEKcMI EGAGDYLGTY GASTSGDALT LKFVTKHEYG DATA SEQUENCE TNVGSRFYLM NGPDKYQMFN LMGNELAFDV DLSTVEcGIN SALYFVAMEE DATA SEQUENCE DGGMASYPSN QAGARYGTGY cDAQcARDLK FVGGKANIEG WKSSTSDPNA DATA SEQUENCE GVGPYGSccA EIDVWESNAY AFAFTPHAcT TNEYHVcETT NcGGTYSEDR DATA SEQUENCE FAGKcDANGc DYNPYRMGNP DFYGKGKTLD TSRKFTVVSR FEENKLSQYF DATA SEQUENCE IQDGRKIEIP PPTWEGMPNS SEITPELcST MFDVFNDRNR FEEVGGFEQL DATA SEQUENCE NNALRVPMVL VMSIWDDHYA NMLWLDSIYP PEKEGQPGAA RGDcPTDSGV DATA SEQUENCE PAEVEAQFPD AQVVWSNIRF GPIGSTYDF 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.106 176.300 -0.324 0.000 0.893 2 R CA 0.000 55.967 56.100 -0.223 0.000 0.921 2 R CB 0.000 30.196 30.300 -0.173 0.000 0.687 3 A N 1.210 123.832 122.820 -0.330 0.000 2.654 3 A HA 0.627 4.947 4.320 0.000 0.000 0.345 3 A C 0.512 177.904 177.584 -0.321 0.000 1.368 3 A CA 0.078 51.782 52.037 -0.555 0.000 0.895 3 A CB -0.070 18.587 19.000 -0.572 0.000 1.143 3 A HN 0.986 nan 8.150 nan 0.000 0.490 4 G N 1.819 110.474 108.800 -0.242 0.000 3.100 4 G HA2 -0.271 3.690 3.960 0.000 0.000 0.271 4 G HA3 -0.271 3.690 3.960 0.000 0.000 0.271 4 G C 0.312 175.222 174.900 0.018 0.000 0.346 4 G CA 0.615 45.690 45.100 -0.041 0.000 1.211 4 G HN 0.938 nan 8.290 nan 0.000 0.268 5 N N 0.303 119.027 118.700 0.041 0.000 2.210 5 N HA 0.098 4.839 4.740 0.000 0.000 0.203 5 N C 1.439 176.968 175.510 0.032 0.000 1.175 5 N CA 0.020 53.090 53.050 0.033 0.000 0.894 5 N CB 0.448 38.946 38.487 0.018 0.000 1.041 5 N HN 0.404 nan 8.380 nan 0.000 0.506 6 E N 0.817 121.012 120.200 -0.008 0.000 2.150 6 E HA 0.018 4.368 4.350 0.000 0.000 0.193 6 E C -0.052 176.619 176.600 0.118 0.000 0.985 6 E CA 1.099 57.510 56.400 0.018 0.000 0.814 6 E CB -0.049 29.608 29.700 -0.072 0.000 0.752 6 E HN 0.210 nan 8.360 nan 0.000 0.466 7 T N 2.699 117.345 114.554 0.153 0.000 2.879 7 T HA 0.340 4.690 4.350 0.000 0.000 0.290 7 T C -2.667 172.127 174.700 0.157 0.000 0.993 7 T CA -1.568 60.633 62.100 0.169 0.000 0.975 7 T CB 2.508 71.510 68.868 0.224 0.000 0.981 7 T HN -0.148 nan 8.240 nan 0.000 0.439 8 P HA 0.253 nan 4.420 nan 0.000 0.269 8 P C -0.512 176.857 177.300 0.114 0.000 1.217 8 P CA -0.213 62.951 63.100 0.106 0.000 0.783 8 P CB 0.586 32.333 31.700 0.078 0.000 0.898 9 E N 1.795 122.033 120.200 0.063 0.000 2.145 9 E HA 0.272 4.623 4.350 0.000 0.000 0.262 9 E C -1.185 175.367 176.600 -0.081 0.000 0.883 9 E CA -0.442 55.956 56.400 -0.003 0.000 0.748 9 E CB -0.009 29.559 29.700 -0.219 0.000 1.140 9 E HN 0.164 nan 8.360 nan 0.000 0.417 10 N N 3.824 122.569 118.700 0.075 0.000 2.746 10 N HA 0.143 4.883 4.740 0.000 0.000 0.250 10 N C -1.129 174.482 175.510 0.169 0.000 1.146 10 N CA -0.474 52.602 53.050 0.043 0.000 0.828 10 N CB 0.435 38.983 38.487 0.102 0.000 1.158 10 N HN 0.559 nan 8.380 nan 0.000 0.519 11 H N 1.073 120.192 119.070 0.081 0.000 3.192 11 H HA 0.016 4.572 4.556 0.000 0.000 0.295 11 H C -1.932 173.334 175.328 -0.103 0.000 0.943 11 H CA -1.113 54.934 56.048 -0.003 0.000 1.416 11 H CB 0.060 29.831 29.762 0.016 0.000 1.434 11 H HN 0.218 nan 8.280 nan 0.000 0.565 12 P HA 0.053 nan 4.420 nan 0.000 0.270 12 P C -2.409 174.858 177.300 -0.055 0.000 1.242 12 P CA -1.227 61.772 63.100 -0.168 0.000 0.768 12 P CB 0.570 32.057 31.700 -0.355 0.000 0.820 13 P HA 0.143 nan 4.420 nan 0.000 0.269 13 P C -0.904 176.413 177.300 0.028 0.000 1.215 13 P CA 0.100 63.220 63.100 0.034 0.000 0.780 13 P CB 0.414 32.137 31.700 0.038 0.000 0.898 14 L N 2.378 123.644 121.223 0.072 0.000 2.438 14 L HA 0.439 4.779 4.340 0.000 0.000 0.270 14 L C -0.700 176.275 176.870 0.175 0.000 0.972 14 L CA -0.157 54.742 54.840 0.099 0.000 0.831 14 L CB 1.493 43.604 42.059 0.088 0.000 1.273 14 L HN 0.331 nan 8.230 nan 0.000 0.405 15 T N 2.837 117.484 114.554 0.155 0.000 2.767 15 T HA 0.620 4.970 4.350 0.000 0.000 0.288 15 T C -0.316 174.537 174.700 0.255 0.000 0.963 15 T CA -0.551 61.645 62.100 0.160 0.000 1.019 15 T CB 0.728 69.641 68.868 0.075 0.000 0.923 15 T HN 0.644 nan 8.240 nan 0.000 0.468 16 W N 1.795 123.141 121.300 0.075 0.000 3.207 16 W HA 0.678 5.338 4.660 0.000 0.000 0.326 16 W C -1.572 175.014 176.519 0.111 0.000 1.190 16 W CA -1.360 56.048 57.345 0.105 0.000 1.011 16 W CB 1.192 30.738 29.460 0.142 0.000 1.511 16 W HN 0.498 nan 8.180 nan 0.000 0.606 17 Q N 1.705 121.564 119.800 0.099 0.000 2.274 17 Q HA 0.325 4.665 4.340 0.000 0.000 0.268 17 Q C -0.560 175.301 176.000 -0.233 0.000 1.015 17 Q CA -0.848 54.825 55.803 -0.217 0.000 0.775 17 Q CB 3.630 32.355 28.738 -0.023 0.000 1.256 17 Q HN 0.384 nan 8.270 nan 0.000 0.442 18 R N 0.963 121.186 120.500 -0.463 0.000 2.582 18 R HA 0.484 4.825 4.340 0.000 0.000 0.271 18 R C -1.106 175.195 176.300 0.000 0.000 1.078 18 R CA 0.089 56.118 56.100 -0.117 0.000 1.127 18 R CB 0.616 30.839 30.300 -0.128 0.000 1.038 18 R HN 0.656 nan 8.270 nan 0.000 0.500 19 c N 1.261 119.912 118.600 0.086 0.000 2.698 19 c HA 0.343 4.913 4.570 0.000 0.000 0.309 19 c C 1.060 175.164 174.090 0.022 0.000 1.186 19 c CA -0.607 55.737 56.329 0.026 0.000 1.474 19 c CB 1.843 44.363 42.510 0.016 0.000 2.020 19 c HN 0.955 nan 8.230 nan 0.000 0.474 20 T N -1.343 113.210 114.554 -0.002 0.000 3.043 20 T HA 0.611 4.962 4.350 0.000 0.000 0.272 20 T C -0.010 174.684 174.700 -0.011 0.000 0.990 20 T CA 0.707 62.808 62.100 0.001 0.000 0.897 20 T CB 0.128 68.996 68.868 0.001 0.000 1.111 20 T HN 1.744 nan 8.240 nan 0.000 0.529 21 A N 1.071 123.878 122.820 -0.022 0.000 2.549 21 A HA 0.584 4.904 4.320 0.000 0.000 0.297 21 A C -3.216 174.342 177.584 -0.043 0.000 0.983 21 A CA -1.177 50.843 52.037 -0.027 0.000 0.654 21 A CB -0.217 18.769 19.000 -0.023 0.000 1.319 21 A HN 0.037 nan 8.150 nan 0.000 0.428 22 P HA 0.292 nan 4.420 nan 0.000 0.253 22 P C 0.709 177.963 177.300 -0.076 0.000 1.159 22 P CA 2.724 65.785 63.100 -0.066 0.000 0.779 22 P CB 0.061 31.724 31.700 -0.061 0.000 0.745 23 G N 3.152 111.892 108.800 -0.100 0.000 2.434 23 G HA2 -0.217 3.744 3.960 0.000 0.000 0.224 23 G HA3 -0.217 3.744 3.960 0.000 0.000 0.224 23 G C -0.042 174.814 174.900 -0.073 0.000 0.807 23 G CA -0.081 44.960 45.100 -0.098 0.000 1.113 23 G HN 0.745 nan 8.290 nan 0.000 0.327 24 N N -0.212 118.443 118.700 -0.075 0.000 3.960 24 N HA 0.025 4.765 4.740 0.000 0.000 0.112 24 N C -0.700 174.776 175.510 -0.058 0.000 1.065 24 N CA 0.207 53.223 53.050 -0.057 0.000 2.264 24 N CB -0.573 37.888 38.487 -0.044 0.000 1.563 24 N HN 0.742 nan 8.380 nan 0.000 0.763 25 c N 2.188 120.747 118.600 -0.069 0.000 2.383 25 c HA 0.472 5.042 4.570 0.000 0.000 0.330 25 c C -0.068 173.969 174.090 -0.089 0.000 1.168 25 c CA -0.836 55.449 56.329 -0.074 0.000 1.374 25 c CB 0.619 43.082 42.510 -0.078 0.000 2.014 25 c HN 0.436 nan 8.230 nan 0.000 0.439 26 Q N 1.106 120.843 119.800 -0.105 0.000 2.293 26 Q HA 0.357 4.697 4.340 0.000 0.000 0.263 26 Q C 0.261 176.141 176.000 -0.199 0.000 1.002 26 Q CA 0.303 56.030 55.803 -0.126 0.000 0.910 26 Q CB 0.543 29.212 28.738 -0.114 0.000 1.185 26 Q HN 0.652 nan 8.270 nan 0.000 0.401 27 T N 1.943 116.395 114.554 -0.169 0.000 2.884 27 T HA 0.315 4.665 4.350 0.000 0.000 0.298 27 T C -0.423 174.109 174.700 -0.280 0.000 0.998 27 T CA -0.628 61.336 62.100 -0.227 0.000 1.124 27 T CB 0.368 69.164 68.868 -0.120 0.000 0.931 27 T HN 0.443 nan 8.240 nan 0.000 0.531 28 V N 5.753 125.379 119.914 -0.480 0.000 2.266 28 V HA 0.339 4.459 4.120 0.000 0.000 0.271 28 V C 0.491 176.488 176.094 -0.161 0.000 1.032 28 V CA -1.411 60.660 62.300 -0.382 0.000 0.806 28 V CB 0.288 31.782 31.823 -0.549 0.000 1.052 28 V HN 0.879 nan 8.190 nan 0.000 0.449 29 N N 3.646 122.318 118.700 -0.047 0.000 2.206 29 N HA 0.044 4.784 4.740 0.000 0.000 0.283 29 N C 0.429 176.004 175.510 0.109 0.000 1.385 29 N CA 0.671 53.744 53.050 0.038 0.000 1.002 29 N CB 0.623 39.120 38.487 0.018 0.000 1.423 29 N HN 0.869 nan 8.380 nan 0.000 0.488 30 A N 2.483 125.424 122.820 0.202 0.000 3.200 30 A HA 0.689 5.009 4.320 0.000 0.000 0.208 30 A C -0.054 177.629 177.584 0.165 0.000 1.360 30 A CA -0.487 51.695 52.037 0.241 0.000 0.892 30 A CB 1.274 20.535 19.000 0.435 0.000 1.600 30 A HN 0.652 nan 8.150 nan 0.000 0.501 31 E N -1.393 118.894 120.200 0.145 0.000 2.388 31 E HA 0.524 4.874 4.350 0.000 0.000 0.280 31 E C -1.540 175.103 176.600 0.072 0.000 1.019 31 E CA -0.884 55.579 56.400 0.106 0.000 0.806 31 E CB 1.344 31.126 29.700 0.137 0.000 1.246 31 E HN 1.023 nan 8.360 nan 0.000 0.443 32 V N -0.694 119.253 119.914 0.054 0.000 2.864 32 V HA 0.857 4.977 4.120 0.000 0.000 0.314 32 V C -0.671 175.472 176.094 0.081 0.000 1.073 32 V CA -0.884 61.467 62.300 0.085 0.000 0.956 32 V CB 1.594 33.477 31.823 0.100 0.000 1.023 32 V HN 0.570 nan 8.190 nan 0.000 0.435 33 V N 4.121 124.082 119.914 0.078 0.000 2.709 33 V HA 0.559 4.679 4.120 0.000 0.000 0.308 33 V C -0.368 175.486 176.094 -0.399 0.000 1.062 33 V CA -0.746 61.516 62.300 -0.064 0.000 0.901 33 V CB 1.887 33.559 31.823 -0.251 0.000 1.003 33 V HN 1.015 nan 8.190 nan 0.000 0.425 34 I N 3.820 123.969 120.570 -0.700 0.000 2.575 34 I HA 0.226 4.396 4.170 0.000 0.000 0.285 34 I C 0.549 176.286 176.117 -0.633 0.000 1.085 34 I CA -0.021 60.494 61.300 -1.308 0.000 1.403 34 I CB 1.146 38.328 38.000 -1.363 0.000 1.409 34 I HN 0.945 nan 8.210 nan 0.000 0.557 35 D N 4.939 124.955 120.400 -0.640 0.000 2.506 35 D HA 0.020 4.661 4.640 0.000 0.000 0.234 35 D C 1.040 177.397 176.300 0.096 0.000 1.143 35 D CA 0.769 54.700 54.000 -0.114 0.000 0.871 35 D CB 1.316 42.077 40.800 -0.066 0.000 1.190 35 D HN 0.607 nan 8.370 nan 0.000 0.459 36 A N 3.787 126.727 122.820 0.201 0.000 1.883 36 A HA -0.280 4.040 4.320 0.000 0.000 0.217 36 A C 2.035 179.728 177.584 0.182 0.000 1.186 36 A CA 1.893 54.044 52.037 0.190 0.000 0.624 36 A CB -0.934 18.183 19.000 0.196 0.000 0.822 36 A HN 0.816 nan 8.150 nan 0.000 0.444 37 N N -1.022 117.784 118.700 0.175 0.000 2.184 37 N HA -0.196 4.544 4.740 0.000 0.000 0.190 37 N C 1.326 176.795 175.510 -0.069 0.000 1.011 37 N CA 1.541 54.599 53.050 0.013 0.000 0.867 37 N CB -0.227 38.216 38.487 -0.074 0.000 0.993 37 N HN 0.711 nan 8.380 nan 0.000 0.433 38 W N 1.180 122.453 121.300 -0.046 0.000 2.961 38 W HA 0.059 4.719 4.660 0.000 0.000 0.240 38 W C 0.180 176.730 176.519 0.051 0.000 1.305 38 W CA 0.086 57.419 57.345 -0.021 0.000 1.465 38 W CB -0.084 29.293 29.460 -0.139 0.000 1.135 38 W HN 0.040 nan 8.180 nan 0.000 0.688 39 R N -0.292 120.340 120.500 0.221 0.000 2.540 39 R HA 0.080 4.421 4.340 0.000 0.000 0.287 39 R C -0.480 175.978 176.300 0.264 0.000 0.980 39 R CA -0.999 55.252 56.100 0.252 0.000 0.966 39 R CB 1.025 31.452 30.300 0.211 0.000 1.106 39 R HN -0.239 nan 8.270 nan 0.000 0.480 40 W N 4.789 126.152 121.300 0.104 0.000 2.417 40 W HA 0.048 4.708 4.660 0.000 0.000 0.332 40 W C -1.176 175.393 176.519 0.084 0.000 1.413 40 W CA -0.065 57.328 57.345 0.081 0.000 1.299 40 W CB 0.003 29.519 29.460 0.093 0.000 1.304 40 W HN 0.384 nan 8.180 nan 0.000 0.565 41 L N 8.339 129.652 121.223 0.150 0.000 2.294 41 L HA 0.262 4.602 4.340 0.000 0.000 0.283 41 L C 0.043 176.837 176.870 -0.127 0.000 1.015 41 L CA -0.844 53.950 54.840 -0.077 0.000 0.831 41 L CB 0.789 42.827 42.059 -0.034 0.000 1.217 41 L HN 0.596 nan 8.230 nan 0.000 0.420 42 H N 0.685 119.503 119.070 -0.420 0.000 2.797 42 H HA 0.720 5.277 4.556 0.000 0.000 0.362 42 H C -1.220 173.977 175.328 -0.219 0.000 1.183 42 H CA -0.999 54.821 56.048 -0.379 0.000 1.197 42 H CB 1.625 30.887 29.762 -0.833 0.000 1.835 42 H HN 0.473 nan 8.280 nan 0.000 0.567 43 D N -0.382 119.957 120.400 -0.101 0.000 2.616 43 D HA 0.044 4.684 4.640 0.000 0.000 0.260 43 D C 0.407 176.707 176.300 0.000 0.000 1.158 43 D CA -0.477 53.445 54.000 -0.129 0.000 1.085 43 D CB 0.213 41.000 40.800 -0.023 0.000 1.222 43 D HN 0.760 nan 8.370 nan 0.000 0.626 44 D N -1.475 118.917 120.400 -0.013 0.000 2.378 44 D HA -0.107 4.533 4.640 0.000 0.000 0.227 44 D C -0.163 176.171 176.300 0.056 0.000 1.012 44 D CA 0.264 54.283 54.000 0.031 0.000 0.905 44 D CB -0.600 40.200 40.800 -0.000 0.000 0.895 44 D HN 0.352 nan 8.370 nan 0.000 0.532 45 N N -0.092 118.647 118.700 0.065 0.000 2.571 45 N HA 0.112 4.852 4.740 0.000 0.000 0.298 45 N C 0.292 175.845 175.510 0.072 0.000 1.671 45 N CA -0.262 52.820 53.050 0.053 0.000 0.900 45 N CB 0.480 38.988 38.487 0.035 0.000 1.365 45 N HN -0.163 nan 8.380 nan 0.000 0.493 46 M N -1.427 118.240 119.600 0.112 0.000 2.783 46 M HA -0.311 4.169 4.480 0.000 0.000 0.145 46 M C 0.361 176.759 176.300 0.163 0.000 0.697 46 M CA 1.366 56.733 55.300 0.112 0.000 0.539 46 M CB -1.950 30.678 32.600 0.047 0.000 1.989 46 M HN 0.476 nan 8.290 nan 0.000 0.302 47 Q N 1.895 121.768 119.800 0.122 0.000 2.361 47 Q HA 0.122 4.462 4.340 0.000 0.000 0.276 47 Q C -0.021 176.064 176.000 0.142 0.000 1.022 47 Q CA 0.353 56.227 55.803 0.118 0.000 0.898 47 Q CB 0.587 29.368 28.738 0.071 0.000 1.246 47 Q HN 0.405 nan 8.270 nan 0.000 0.410 48 N N 1.248 120.049 118.700 0.168 0.000 2.416 48 N HA -0.025 4.715 4.740 0.000 0.000 0.246 48 N C 0.264 175.830 175.510 0.094 0.000 1.260 48 N CA -0.014 53.148 53.050 0.187 0.000 0.897 48 N CB 0.536 39.142 38.487 0.197 0.000 1.110 48 N HN 0.547 nan 8.380 nan 0.000 0.439 49 c N 0.898 119.544 118.600 0.077 0.000 2.674 49 c HA 0.250 4.820 4.570 0.000 0.000 0.276 49 c C -0.087 174.040 174.090 0.062 0.000 1.300 49 c CA 0.037 56.408 56.329 0.071 0.000 1.732 49 c CB -1.148 41.389 42.510 0.046 0.000 2.076 49 c HN 0.699 nan 8.230 nan 0.000 0.548 50 Y N -0.227 119.930 120.300 -0.239 0.000 2.581 50 Y HA 0.569 5.119 4.550 0.000 0.000 0.337 50 Y C -1.877 173.849 175.900 -0.291 0.000 1.108 50 Y CA -0.674 57.120 58.100 -0.511 0.000 1.033 50 Y CB 1.337 39.172 38.460 -1.042 0.000 1.318 50 Y HN 0.033 nan 8.280 nan 0.000 0.459 51 D N 1.979 122.021 120.400 -0.598 0.000 2.746 51 D HA 0.492 5.132 4.640 0.000 0.000 0.211 51 D C -0.077 175.994 176.300 -0.382 0.000 1.242 51 D CA 0.910 54.738 54.000 -0.287 0.000 0.790 51 D CB 1.685 42.389 40.800 -0.160 0.000 1.744 51 D HN 1.019 nan 8.370 nan 0.000 0.520 52 G N 2.693 111.401 108.800 -0.154 0.000 2.552 52 G HA2 -0.297 3.663 3.960 0.000 0.000 0.265 52 G HA3 -0.297 3.663 3.960 0.000 0.000 0.265 52 G C 0.290 175.133 174.900 -0.094 0.000 1.234 52 G CA 0.195 45.234 45.100 -0.102 0.000 0.944 52 G HN 0.645 nan 8.290 nan 0.000 0.568 53 N N 1.366 120.038 118.700 -0.047 0.000 2.416 53 N HA 0.257 4.997 4.740 0.000 0.000 0.215 53 N C 0.500 175.988 175.510 -0.035 0.000 1.208 53 N CA 1.128 54.253 53.050 0.124 0.000 0.834 53 N CB 0.940 39.536 38.487 0.182 0.000 1.072 53 N HN 0.882 nan 8.380 nan 0.000 0.472 54 Q N -0.880 118.422 119.800 -0.831 0.000 2.575 54 Q HA 0.295 4.635 4.340 0.000 0.000 0.290 54 Q C -1.766 173.280 176.000 -1.590 0.000 0.963 54 Q CA -0.783 54.427 55.803 -0.988 0.000 0.783 54 Q CB 1.179 29.768 28.738 -0.250 0.000 1.467 54 Q HN 0.229 nan 8.270 nan 0.000 0.402 55 W N 2.324 123.057 121.300 -0.945 0.000 2.529 55 W HA 0.219 4.879 4.660 0.000 0.000 0.319 55 W C 0.536 176.868 176.519 -0.311 0.000 1.362 55 W CA -0.043 56.987 57.345 -0.525 0.000 1.348 55 W CB 0.486 29.756 29.460 -0.317 0.000 1.403 55 W HN 0.450 nan 8.180 nan 0.000 0.519 56 T N 0.517 115.014 114.554 -0.095 0.000 2.946 56 T HA -0.022 4.328 4.350 0.000 0.000 0.311 56 T C 0.525 175.246 174.700 0.034 0.000 1.063 56 T CA -0.531 61.548 62.100 -0.035 0.000 1.139 56 T CB 0.590 69.441 68.868 -0.027 0.000 0.994 56 T HN 0.320 nan 8.240 nan 0.000 0.547 57 N N 2.170 120.879 118.700 0.014 0.000 3.259 57 N HA 0.369 5.109 4.740 0.000 0.000 0.308 57 N C 0.542 176.062 175.510 0.017 0.000 1.334 57 N CA -0.046 53.014 53.050 0.017 0.000 1.202 57 N CB 0.134 38.623 38.487 0.005 0.000 1.485 57 N HN 0.819 nan 8.380 nan 0.000 0.549 58 A N -1.004 121.835 122.820 0.031 0.000 2.503 58 A HA 0.307 4.628 4.320 0.000 0.000 0.263 58 A C 0.402 178.008 177.584 0.037 0.000 1.258 58 A CA -0.225 51.832 52.037 0.033 0.000 0.936 58 A CB 0.298 19.322 19.000 0.041 0.000 1.070 58 A HN 0.412 nan 8.150 nan 0.000 0.522 59 c N -2.564 116.057 118.600 0.036 0.000 3.321 59 c HA 0.647 5.217 4.570 0.000 0.000 0.329 59 c C 1.159 175.228 174.090 -0.035 0.000 1.394 59 c CA 0.380 56.718 56.329 0.014 0.000 1.291 59 c CB 1.696 44.249 42.510 0.072 0.000 1.606 59 c HN 0.730 nan 8.230 nan 0.000 0.463 60 S N -0.306 115.340 115.700 -0.089 0.000 2.597 60 S HA 0.267 4.737 4.470 0.000 0.000 0.275 60 S C -0.031 174.469 174.600 -0.168 0.000 1.040 60 S CA 0.675 58.808 58.200 -0.112 0.000 1.187 60 S CB 0.185 63.344 63.200 -0.070 0.000 0.988 60 S HN 1.147 nan 8.310 nan 0.000 0.490 61 T N -0.032 114.416 114.554 -0.176 0.000 2.906 61 T HA 0.849 5.199 4.350 0.000 0.000 0.295 61 T C 1.062 175.619 174.700 -0.238 0.000 1.075 61 T CA -0.269 61.716 62.100 -0.192 0.000 1.005 61 T CB 1.461 70.254 68.868 -0.124 0.000 1.136 61 T HN 0.430 nan 8.240 nan 0.000 0.498 62 A N 0.767 123.436 122.820 -0.252 0.000 2.131 62 A HA 0.026 4.347 4.320 0.000 0.000 0.220 62 A C 1.990 179.489 177.584 -0.141 0.000 1.158 62 A CA 1.803 53.683 52.037 -0.262 0.000 0.665 62 A CB -1.237 17.603 19.000 -0.268 0.000 0.795 62 A HN 0.856 nan 8.150 nan 0.000 0.460 63 T N 0.121 114.619 114.554 -0.094 0.000 2.988 63 T HA -0.068 4.282 4.350 0.000 0.000 0.240 63 T C 1.761 176.453 174.700 -0.013 0.000 1.014 63 T CA 0.829 62.913 62.100 -0.028 0.000 1.155 63 T CB -0.339 68.517 68.868 -0.021 0.000 0.872 63 T HN 0.792 nan 8.240 nan 0.000 0.440 64 D N 1.474 121.851 120.400 -0.038 0.000 2.149 64 D HA -0.130 4.510 4.640 0.000 0.000 0.198 64 D C 2.164 178.463 176.300 -0.002 0.000 0.990 64 D CA 0.853 54.840 54.000 -0.022 0.000 0.839 64 D CB -1.089 39.690 40.800 -0.036 0.000 0.948 64 D HN 0.343 nan 8.370 nan 0.000 0.460 65 c N 1.395 119.975 118.600 -0.032 0.000 2.398 65 c HA -0.041 4.529 4.570 0.000 0.000 0.276 65 c C 3.174 177.370 174.090 0.177 0.000 1.222 65 c CA 1.401 57.738 56.329 0.013 0.000 1.746 65 c CB -1.287 41.126 42.510 -0.162 0.000 2.039 65 c HN 0.552 nan 8.230 nan 0.000 0.470 66 A N -0.489 122.480 122.820 0.248 0.000 2.121 66 A HA -0.150 4.170 4.320 0.000 0.000 0.218 66 A C 1.910 179.562 177.584 0.113 0.000 1.154 66 A CA 1.536 53.778 52.037 0.343 0.000 0.679 66 A CB -0.381 18.821 19.000 0.337 0.000 0.795 66 A HN 0.747 nan 8.150 nan 0.000 0.458 67 E N 0.004 120.244 120.200 0.066 0.000 2.024 67 E HA -0.115 4.235 4.350 0.000 0.000 0.190 67 E C 1.944 178.541 176.600 -0.004 0.000 0.974 67 E CA 1.360 57.769 56.400 0.016 0.000 0.810 67 E CB -0.041 29.663 29.700 0.006 0.000 0.775 67 E HN 0.754 nan 8.360 nan 0.000 0.453 68 K N -0.548 119.852 120.400 -0.001 0.000 2.365 68 K HA 0.152 4.473 4.320 0.000 0.000 0.197 68 K C 0.238 176.804 176.600 -0.057 0.000 1.042 68 K CA 0.236 56.508 56.287 -0.025 0.000 0.987 68 K CB 0.222 32.714 32.500 -0.013 0.000 0.779 68 K HN -0.012 nan 8.250 nan 0.000 0.484 69 c N 1.964 120.551 118.600 -0.021 0.000 2.388 69 c HA 0.486 5.056 4.570 0.000 0.000 0.362 69 c C -0.054 173.938 174.090 -0.163 0.000 1.266 69 c CA -0.790 55.497 56.329 -0.070 0.000 2.028 69 c CB 0.063 42.634 42.510 0.102 0.000 2.440 69 c HN 0.433 nan 8.230 nan 0.000 0.547 70 M N 4.049 123.410 119.600 -0.398 0.000 2.528 70 M HA 0.621 5.101 4.480 0.000 0.000 0.321 70 M C -0.488 175.572 176.300 -0.400 0.000 1.153 70 M CA -0.304 54.723 55.300 -0.454 0.000 0.951 70 M CB 1.468 33.703 32.600 -0.609 0.000 1.705 70 M HN 0.538 nan 8.290 nan 0.000 0.451 71 I N -0.578 119.825 120.570 -0.278 0.000 2.525 71 I HA 0.577 4.747 4.170 0.000 0.000 0.301 71 I C -0.267 175.796 176.117 -0.089 0.000 0.992 71 I CA -0.940 60.269 61.300 -0.151 0.000 1.162 71 I CB 1.339 39.283 38.000 -0.094 0.000 1.332 71 I HN 0.460 nan 8.210 nan 0.000 0.458 72 E N 2.568 122.821 120.200 0.087 0.000 2.232 72 E HA 0.486 4.836 4.350 0.000 0.000 0.264 72 E C 0.019 176.822 176.600 0.339 0.000 0.973 72 E CA -0.541 55.986 56.400 0.211 0.000 0.849 72 E CB 2.041 31.917 29.700 0.292 0.000 1.198 72 E HN 0.836 nan 8.360 nan 0.000 0.407 73 G N -0.047 108.955 108.800 0.336 0.000 2.699 73 G HA2 0.264 4.224 3.960 0.000 0.000 0.246 73 G HA3 0.264 4.224 3.960 0.000 0.000 0.246 73 G C 0.376 175.389 174.900 0.188 0.000 1.219 73 G CA 0.322 45.579 45.100 0.261 0.000 0.866 73 G HN 0.423 nan 8.290 nan 0.000 0.572 74 A N 0.179 123.038 122.820 0.066 0.000 2.370 74 A HA 0.519 4.839 4.320 0.000 0.000 0.238 74 A C 1.939 179.562 177.584 0.065 0.000 1.289 74 A CA 1.134 53.175 52.037 0.006 0.000 0.885 74 A CB -1.051 17.470 19.000 -0.799 0.000 0.961 74 A HN 2.285 nan 8.150 nan 0.000 0.499 75 G N 1.005 109.870 108.800 0.107 0.000 2.698 75 G HA2 -0.418 3.542 3.960 0.000 0.000 0.337 75 G HA3 -0.418 3.542 3.960 0.000 0.000 0.337 75 G C 0.401 175.389 174.900 0.147 0.000 1.286 75 G CA 0.762 45.924 45.100 0.102 0.000 1.000 75 G HN 0.793 nan 8.290 nan 0.000 0.547 76 D N 0.276 120.738 120.400 0.103 0.000 2.558 76 D HA 0.337 4.977 4.640 0.000 0.000 0.221 76 D C 1.264 177.660 176.300 0.161 0.000 1.143 76 D CA -0.347 53.732 54.000 0.131 0.000 1.010 76 D CB -0.486 40.355 40.800 0.068 0.000 1.068 76 D HN 0.402 nan 8.370 nan 0.000 0.511 77 Y N 1.883 122.290 120.300 0.178 0.000 2.038 77 Y HA -0.353 4.197 4.550 0.000 0.000 0.266 77 Y C 2.317 178.368 175.900 0.252 0.000 1.220 77 Y CA 1.826 60.136 58.100 0.350 0.000 1.107 77 Y CB -0.308 38.336 38.460 0.306 0.000 0.932 77 Y HN 0.384 nan 8.280 nan 0.000 0.500 78 L N -0.878 120.542 121.223 0.329 0.000 2.010 78 L HA -0.325 4.016 4.340 0.000 0.000 0.219 78 L C 2.375 179.300 176.870 0.092 0.000 1.077 78 L CA 2.189 57.138 54.840 0.180 0.000 0.773 78 L CB -1.130 41.002 42.059 0.122 0.000 0.892 78 L HN 0.510 nan 8.230 nan 0.000 0.436 79 G N -2.144 106.675 108.800 0.032 0.000 2.426 79 G HA2 -0.168 3.792 3.960 0.000 0.000 0.214 79 G HA3 -0.168 3.792 3.960 0.000 0.000 0.214 79 G C 1.438 176.233 174.900 -0.175 0.000 1.156 79 G CA 0.835 45.914 45.100 -0.035 0.000 0.802 79 G HN 0.429 nan 8.290 nan 0.000 0.534 80 T N 0.073 114.418 114.554 -0.347 0.000 2.746 80 T HA -0.120 4.230 4.350 0.000 0.000 0.267 80 T C 1.892 176.152 174.700 -0.733 0.000 1.039 80 T CA 1.470 63.087 62.100 -0.805 0.000 1.142 80 T CB -0.269 67.716 68.868 -1.472 0.000 0.866 80 T HN 0.395 nan 8.240 nan 0.000 0.444 81 Y N -0.084 120.224 120.300 0.012 0.000 2.589 81 Y HA 0.497 5.047 4.550 0.000 0.000 0.271 81 Y C 2.122 178.076 175.900 0.090 0.000 1.107 81 Y CA -0.397 57.735 58.100 0.053 0.000 1.273 81 Y CB 0.006 38.509 38.460 0.071 0.000 1.266 81 Y HN 0.318 nan 8.280 nan 0.000 0.504 82 G N 0.487 109.416 108.800 0.215 0.000 2.176 82 G HA2 -0.169 3.792 3.960 0.000 0.000 0.253 82 G HA3 -0.169 3.792 3.960 0.000 0.000 0.253 82 G C 0.258 175.247 174.900 0.148 0.000 0.979 82 G CA -0.045 45.146 45.100 0.151 0.000 0.641 82 G HN 0.653 nan 8.290 nan 0.000 0.530 83 A N 0.689 123.647 122.820 0.229 0.000 2.316 83 A HA 0.770 5.090 4.320 0.000 0.000 0.311 83 A C 0.658 178.278 177.584 0.060 0.000 1.339 83 A CA 0.868 52.959 52.037 0.089 0.000 0.960 83 A CB 0.360 19.372 19.000 0.019 0.000 1.152 83 A HN 1.880 nan 8.150 nan 0.000 0.547 84 S N 1.973 117.667 115.700 -0.011 0.000 2.664 84 S HA 0.836 5.307 4.470 0.000 0.000 0.304 84 S C -0.068 174.483 174.600 -0.082 0.000 1.099 84 S CA -0.463 57.727 58.200 -0.017 0.000 1.003 84 S CB 1.847 65.053 63.200 0.011 0.000 1.092 84 S HN 0.671 nan 8.310 nan 0.000 0.525 85 T N 0.498 115.006 114.554 -0.077 0.000 2.916 85 T HA 0.770 5.120 4.350 0.000 0.000 0.292 85 T C -1.426 173.250 174.700 -0.040 0.000 1.055 85 T CA -0.330 61.721 62.100 -0.081 0.000 1.009 85 T CB 1.483 70.279 68.868 -0.119 0.000 1.118 85 T HN 1.335 nan 8.240 nan 0.000 0.497 86 S N 1.503 117.189 115.700 -0.024 0.000 2.546 86 S HA 0.528 4.998 4.470 0.000 0.000 0.303 86 S C 0.455 175.059 174.600 0.006 0.000 1.067 86 S CA 0.761 58.957 58.200 -0.007 0.000 0.944 86 S CB 0.280 63.475 63.200 -0.008 0.000 1.155 86 S HN 1.782 nan 8.310 nan 0.000 0.449 87 G N 5.208 114.017 108.800 0.015 0.000 2.675 87 G HA2 -0.336 3.625 3.960 0.000 0.000 0.312 87 G HA3 -0.336 3.625 3.960 0.000 0.000 0.312 87 G C 0.352 175.279 174.900 0.044 0.000 1.186 87 G CA 1.356 46.472 45.100 0.026 0.000 0.965 87 G HN 1.526 nan 8.290 nan 0.000 0.548 88 D N 1.180 121.613 120.400 0.054 0.000 2.469 88 D HA 0.566 5.206 4.640 0.000 0.000 0.213 88 D C 0.810 177.158 176.300 0.080 0.000 1.135 88 D CA 1.030 55.081 54.000 0.086 0.000 0.834 88 D CB 0.008 40.871 40.800 0.105 0.000 1.009 88 D HN 1.216 nan 8.370 nan 0.000 0.507 89 A N 1.218 124.066 122.820 0.046 0.000 2.256 89 A HA 0.518 4.838 4.320 0.000 0.000 0.317 89 A C -0.653 176.931 177.584 0.000 0.000 1.318 89 A CA -0.781 51.276 52.037 0.033 0.000 0.894 89 A CB 0.548 19.554 19.000 0.009 0.000 1.165 89 A HN 0.245 nan 8.150 nan 0.000 0.525 90 L N 3.480 124.708 121.223 0.009 0.000 2.268 90 L HA 0.484 4.824 4.340 0.000 0.000 0.289 90 L C 0.042 176.869 176.870 -0.071 0.000 1.064 90 L CA 0.604 55.403 54.840 -0.067 0.000 0.824 90 L CB 0.452 42.456 42.059 -0.092 0.000 1.202 90 L HN 0.510 nan 8.230 nan 0.000 0.433 91 T N 6.358 120.842 114.554 -0.116 0.000 2.882 91 T HA 0.696 5.046 4.350 0.000 0.000 0.287 91 T C -0.534 174.093 174.700 -0.123 0.000 0.992 91 T CA -0.094 61.936 62.100 -0.117 0.000 1.076 91 T CB 0.629 69.447 68.868 -0.083 0.000 0.961 91 T HN 0.495 nan 8.240 nan 0.000 0.490 92 L N 3.344 124.500 121.223 -0.111 0.000 2.541 92 L HA 0.474 4.815 4.340 0.000 0.000 0.266 92 L C -0.141 176.739 176.870 0.017 0.000 0.966 92 L CA -0.880 53.937 54.840 -0.038 0.000 0.871 92 L CB 1.633 43.689 42.059 -0.005 0.000 1.232 92 L HN 0.350 nan 8.230 nan 0.000 0.408 93 K N 0.706 121.146 120.400 0.067 0.000 2.319 93 K HA 0.214 4.535 4.320 0.000 0.000 0.265 93 K C 0.552 177.286 176.600 0.223 0.000 1.000 93 K CA -0.164 56.192 56.287 0.115 0.000 0.943 93 K CB 0.724 33.289 32.500 0.108 0.000 0.950 93 K HN 0.357 nan 8.250 nan 0.000 0.485 94 F N 1.988 121.976 119.950 0.064 0.000 1.999 94 F HA -0.018 4.509 4.527 0.000 0.000 0.293 94 F C 0.339 176.225 175.800 0.143 0.000 1.173 94 F CA 0.804 58.867 58.000 0.106 0.000 1.162 94 F CB -0.025 39.029 39.000 0.089 0.000 0.981 94 F HN 0.167 nan 8.300 nan 0.000 0.479 95 V N 0.751 120.681 119.914 0.027 0.000 2.472 95 V HA 0.329 4.449 4.120 0.000 0.000 0.290 95 V C 0.105 176.229 176.094 0.051 0.000 1.037 95 V CA -0.159 62.094 62.300 -0.077 0.000 0.908 95 V CB 0.797 32.548 31.823 -0.121 0.000 0.985 95 V HN 0.451 nan 8.190 nan 0.000 0.454 96 T N 1.435 116.028 114.554 0.066 0.000 3.254 96 T HA 0.338 4.688 4.350 0.000 0.000 0.385 96 T C -0.048 174.727 174.700 0.126 0.000 1.528 96 T CA -0.862 61.292 62.100 0.090 0.000 1.212 96 T CB -0.297 68.618 68.868 0.079 0.000 1.145 96 T HN 0.791 nan 8.240 nan 0.000 0.631 97 K N 4.509 124.966 120.400 0.094 0.000 2.278 97 K HA 0.263 4.583 4.320 0.000 0.000 0.289 97 K C 0.611 177.269 176.600 0.097 0.000 1.080 97 K CA -0.691 55.646 56.287 0.085 0.000 0.934 97 K CB 0.046 32.565 32.500 0.031 0.000 1.093 97 K HN 0.746 nan 8.250 nan 0.000 0.459 98 H N 0.944 120.001 119.070 -0.021 0.000 2.669 98 H HA 0.150 4.706 4.556 0.000 0.000 0.318 98 H C 0.328 175.591 175.328 -0.107 0.000 1.429 98 H CA -1.005 55.013 56.048 -0.050 0.000 1.460 98 H CB 0.827 30.572 29.762 -0.028 0.000 1.784 98 H HN 0.688 nan 8.280 nan 0.000 0.750 99 E N -0.447 119.615 120.200 -0.231 0.000 2.331 99 E HA -0.156 4.194 4.350 0.000 0.000 0.199 99 E C -0.260 175.792 176.600 -0.913 0.000 1.008 99 E CA 1.150 57.235 56.400 -0.526 0.000 0.843 99 E CB 0.005 29.386 29.700 -0.531 0.000 0.761 99 E HN 0.591 nan 8.360 nan 0.000 0.507 100 Y N -1.891 118.077 120.300 -0.553 0.000 2.777 100 Y HA 0.407 4.957 4.550 0.000 0.000 0.248 100 Y C 0.537 175.918 175.900 -0.866 0.000 1.127 100 Y CA -0.340 57.469 58.100 -0.485 0.000 1.149 100 Y CB 1.506 39.913 38.460 -0.089 0.000 1.230 100 Y HN 0.142 nan 8.280 nan 0.000 0.586 101 G N -0.249 107.914 108.800 -1.061 0.000 2.249 101 G HA2 0.270 4.231 3.960 0.000 0.000 0.089 101 G HA3 0.270 4.231 3.960 0.000 0.000 0.089 101 G C -0.813 173.944 174.900 -0.239 0.000 1.206 101 G CA -0.148 44.641 45.100 -0.519 0.000 1.190 101 G HN -0.018 nan 8.290 nan 0.000 0.454 102 T N 0.351 115.013 114.554 0.181 0.000 3.559 102 T HA 0.465 4.815 4.350 0.000 0.000 0.391 102 T C -1.434 173.395 174.700 0.214 0.000 1.522 102 T CA -0.426 61.802 62.100 0.213 0.000 1.159 102 T CB 1.521 70.432 68.868 0.072 0.000 1.384 102 T HN 0.912 nan 8.240 nan 0.000 0.475 103 N N 1.664 120.471 118.700 0.177 0.000 2.430 103 N HA 0.538 5.278 4.740 0.000 0.000 0.292 103 N C -0.323 175.292 175.510 0.175 0.000 1.051 103 N CA -0.683 52.484 53.050 0.195 0.000 0.917 103 N CB 1.170 39.782 38.487 0.208 0.000 1.164 103 N HN 0.459 nan 8.380 nan 0.000 0.484 104 V N 2.182 122.253 119.914 0.262 0.000 2.322 104 V HA 0.641 4.762 4.120 0.000 0.000 0.258 104 V C 1.527 177.923 176.094 0.503 0.000 1.074 104 V CA -0.270 62.190 62.300 0.266 0.000 0.909 104 V CB -0.480 31.494 31.823 0.251 0.000 1.090 104 V HN 0.916 nan 8.190 nan 0.000 0.486 105 G N 4.548 113.560 108.800 0.353 0.000 2.578 105 G HA2 -0.032 3.928 3.960 0.000 0.000 0.313 105 G HA3 -0.032 3.928 3.960 0.000 0.000 0.313 105 G C 0.158 175.247 174.900 0.315 0.000 1.324 105 G CA 0.833 46.195 45.100 0.437 0.000 0.955 105 G HN 2.513 nan 8.290 nan 0.000 0.541 106 S N -2.088 113.667 115.700 0.091 0.000 2.614 106 S HA 0.590 5.060 4.470 0.000 0.000 0.280 106 S C -1.019 173.158 174.600 -0.705 0.000 1.111 106 S CA 0.290 57.964 58.200 -0.877 0.000 0.847 106 S CB 1.784 64.723 63.200 -0.435 0.000 1.079 106 S HN 1.444 nan 8.310 nan 0.000 0.452 107 R N 1.000 120.725 120.500 -1.293 0.000 2.562 107 R HA 0.828 5.168 4.340 0.000 0.000 0.298 107 R C -1.840 173.967 176.300 -0.821 0.000 0.961 107 R CA -0.565 55.131 56.100 -0.673 0.000 0.881 107 R CB 1.019 31.015 30.300 -0.507 0.000 1.159 107 R HN 0.623 nan 8.270 nan 0.000 0.450 108 F N 2.123 121.624 119.950 -0.749 0.000 2.611 108 F HA 0.531 5.058 4.527 0.000 0.000 0.324 108 F C -1.015 174.268 175.800 -0.862 0.000 1.061 108 F CA -0.475 57.096 58.000 -0.714 0.000 0.954 108 F CB 1.661 40.443 39.000 -0.363 0.000 1.301 108 F HN 0.372 nan 8.300 nan 0.000 0.482 109 Y N 1.532 121.808 120.300 -0.041 0.000 2.499 109 Y HA 0.575 5.126 4.550 0.000 0.000 0.347 109 Y C -0.855 175.035 175.900 -0.017 0.000 0.987 109 Y CA -1.426 56.602 58.100 -0.120 0.000 1.044 109 Y CB 1.645 39.977 38.460 -0.213 0.000 1.245 109 Y HN 0.385 nan 8.280 nan 0.000 0.461 110 L N 4.104 125.390 121.223 0.104 0.000 2.276 110 L HA 0.625 4.966 4.340 0.000 0.000 0.286 110 L C -0.839 176.099 176.870 0.114 0.000 1.061 110 L CA -0.083 54.788 54.840 0.052 0.000 0.807 110 L CB 0.302 42.316 42.059 -0.076 0.000 1.177 110 L HN 0.694 nan 8.230 nan 0.000 0.429 111 M N 3.495 123.157 119.600 0.103 0.000 2.823 111 M HA 0.454 4.934 4.480 0.000 0.000 0.282 111 M C -0.160 176.177 176.300 0.061 0.000 1.177 111 M CA -0.660 54.697 55.300 0.095 0.000 0.871 111 M CB 0.728 33.339 32.600 0.019 0.000 1.595 111 M HN 0.541 nan 8.290 nan 0.000 0.524 112 N N 0.623 119.344 118.700 0.035 0.000 2.765 112 N HA 0.446 5.186 4.740 0.000 0.000 0.277 112 N C -1.075 174.454 175.510 0.032 0.000 1.750 112 N CA 0.468 53.542 53.050 0.039 0.000 0.827 112 N CB 0.374 38.860 38.487 -0.001 0.000 1.200 112 N HN 0.967 nan 8.380 nan 0.000 0.494 113 G N 2.274 111.108 108.800 0.056 0.000 2.712 113 G HA2 -0.138 3.822 3.960 0.000 0.000 0.686 113 G HA3 -0.138 3.822 3.960 0.000 0.000 0.686 113 G C -2.289 172.646 174.900 0.059 0.000 1.181 113 G CA -0.601 44.527 45.100 0.048 0.000 0.762 113 G HN 0.199 nan 8.290 nan 0.000 0.641 114 P HA 0.106 nan 4.420 nan 0.000 0.251 114 P C 0.171 177.553 177.300 0.137 0.000 1.251 114 P CA 1.126 64.340 63.100 0.189 0.000 0.763 114 P CB 0.240 31.986 31.700 0.076 0.000 1.067 115 D N -0.921 119.488 120.400 0.016 0.000 2.538 115 D HA 0.120 4.760 4.640 0.000 0.000 0.241 115 D C -0.143 176.065 176.300 -0.154 0.000 1.297 115 D CA 0.062 54.032 54.000 -0.051 0.000 0.804 115 D CB 0.938 41.723 40.800 -0.025 0.000 1.122 115 D HN 0.199 nan 8.370 nan 0.000 0.519 116 K N 0.258 120.547 120.400 -0.185 0.000 2.523 116 K HA 0.345 4.666 4.320 0.000 0.000 0.257 116 K C -1.346 175.122 176.600 -0.220 0.000 0.932 116 K CA -0.598 55.551 56.287 -0.230 0.000 0.812 116 K CB 1.461 33.898 32.500 -0.105 0.000 1.326 116 K HN -0.196 nan 8.250 nan 0.000 0.433 117 Y N 1.310 121.575 120.300 -0.059 0.000 2.377 117 Y HA 0.136 4.686 4.550 0.000 0.000 0.330 117 Y C 0.731 176.577 175.900 -0.090 0.000 1.108 117 Y CA -0.389 57.667 58.100 -0.072 0.000 1.308 117 Y CB 0.712 39.110 38.460 -0.103 0.000 1.216 117 Y HN 0.502 nan 8.280 nan 0.000 0.518 118 Q N 3.223 123.050 119.800 0.045 0.000 2.244 118 Q HA 0.112 4.452 4.340 0.000 0.000 0.278 118 Q C -1.010 174.846 176.000 -0.240 0.000 1.093 118 Q CA 0.133 55.841 55.803 -0.159 0.000 0.916 118 Q CB 0.256 28.813 28.738 -0.301 0.000 1.159 118 Q HN 0.434 nan 8.270 nan 0.000 0.384 119 M N 4.338 123.793 119.600 -0.242 0.000 2.249 119 M HA 0.383 4.863 4.480 0.000 0.000 0.351 119 M C -0.751 175.307 176.300 -0.404 0.000 1.180 119 M CA -0.089 55.104 55.300 -0.179 0.000 1.127 119 M CB 0.427 32.984 32.600 -0.071 0.000 1.546 119 M HN 0.607 nan 8.290 nan 0.000 0.461 120 F N 0.788 120.610 119.950 -0.213 0.000 2.613 120 F HA 0.447 4.975 4.527 0.000 0.000 0.342 120 F C 0.775 176.473 175.800 -0.171 0.000 1.066 120 F CA -0.694 57.071 58.000 -0.392 0.000 1.002 120 F CB 1.297 39.744 39.000 -0.922 0.000 1.319 120 F HN 0.437 nan 8.300 nan 0.000 0.495 121 N N 1.915 120.807 118.700 0.319 0.000 2.682 121 N HA 0.216 4.957 4.740 0.000 0.000 0.252 121 N C 0.074 175.864 175.510 0.468 0.000 1.081 121 N CA -0.073 53.174 53.050 0.328 0.000 0.844 121 N CB 1.347 40.014 38.487 0.300 0.000 1.167 121 N HN 0.406 nan 8.380 nan 0.000 0.523 122 L N 1.705 123.072 121.223 0.240 0.000 2.109 122 L HA 0.150 4.490 4.340 0.000 0.000 0.207 122 L C 1.250 178.341 176.870 0.369 0.000 1.086 122 L CA 1.037 56.054 54.840 0.295 0.000 0.760 122 L CB -0.463 41.471 42.059 -0.208 0.000 0.910 122 L HN 0.575 nan 8.230 nan 0.000 0.437 123 M N 0.340 120.071 119.600 0.219 0.000 2.356 123 M HA 0.370 4.850 4.480 0.000 0.000 0.348 123 M C 1.158 177.568 176.300 0.183 0.000 1.595 123 M CA 0.880 56.304 55.300 0.206 0.000 1.095 123 M CB -0.328 32.356 32.600 0.140 0.000 1.963 123 M HN 0.312 nan 8.290 nan 0.000 0.459 124 G N 3.088 111.999 108.800 0.185 0.000 2.199 124 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 124 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 124 G C -0.031 174.900 174.900 0.052 0.000 0.982 124 G CA 0.422 45.586 45.100 0.107 0.000 0.632 124 G HN 0.733 nan 8.290 nan 0.000 0.529 125 N N 0.285 119.038 118.700 0.088 0.000 2.643 125 N HA 0.666 5.407 4.740 0.000 0.000 0.305 125 N C -0.227 175.158 175.510 -0.209 0.000 1.283 125 N CA -0.139 52.849 53.050 -0.103 0.000 0.946 125 N CB 0.852 39.190 38.487 -0.249 0.000 1.149 125 N HN 0.641 nan 8.380 nan 0.000 0.600 126 E N -0.270 119.716 120.200 -0.356 0.000 2.375 126 E HA 0.392 4.743 4.350 0.000 0.000 0.280 126 E C -1.999 174.585 176.600 -0.027 0.000 0.972 126 E CA -0.773 55.423 56.400 -0.341 0.000 0.782 126 E CB 1.287 30.810 29.700 -0.296 0.000 1.229 126 E HN 0.336 nan 8.360 nan 0.000 0.439 127 L N 2.715 124.054 121.223 0.193 0.000 2.298 127 L HA 0.761 5.101 4.340 0.000 0.000 0.284 127 L C -1.204 175.769 176.870 0.172 0.000 1.013 127 L CA -0.230 54.854 54.840 0.406 0.000 0.824 127 L CB 1.215 43.666 42.059 0.654 0.000 1.221 127 L HN 0.723 nan 8.230 nan 0.000 0.418 128 A N 5.265 128.193 122.820 0.180 0.000 2.317 128 A HA 0.856 5.177 4.320 0.000 0.000 0.327 128 A C -1.027 176.669 177.584 0.187 0.000 1.178 128 A CA -0.408 51.663 52.037 0.058 0.000 0.817 128 A CB 0.496 19.618 19.000 0.204 0.000 1.189 128 A HN 0.740 nan 8.150 nan 0.000 0.489 129 F N -0.485 119.474 119.950 0.015 0.000 2.685 129 F HA 0.789 5.316 4.527 0.000 0.000 0.315 129 F C -1.188 174.591 175.800 -0.035 0.000 1.126 129 F CA -1.208 56.802 58.000 0.017 0.000 0.950 129 F CB 0.948 39.928 39.000 -0.034 0.000 1.360 129 F HN 0.389 nan 8.300 nan 0.000 0.469 130 D N 0.464 120.994 120.400 0.217 0.000 2.299 130 D HA 0.674 5.314 4.640 0.000 0.000 0.243 130 D C -1.426 174.944 176.300 0.115 0.000 0.982 130 D CA -0.528 53.493 54.000 0.035 0.000 0.924 130 D CB 2.374 43.180 40.800 0.009 0.000 1.238 130 D HN 0.668 nan 8.370 nan 0.000 0.484 131 V N 1.190 120.981 119.914 -0.205 0.000 2.817 131 V HA 0.325 4.445 4.120 0.000 0.000 0.303 131 V C -1.959 173.851 176.094 -0.473 0.000 1.151 131 V CA -0.652 61.485 62.300 -0.272 0.000 0.929 131 V CB 2.177 33.894 31.823 -0.178 0.000 1.030 131 V HN 0.486 nan 8.190 nan 0.000 0.427 132 D N 5.085 125.284 120.400 -0.335 0.000 2.303 132 D HA 0.595 5.236 4.640 0.000 0.000 0.236 132 D C 0.096 176.244 176.300 -0.253 0.000 1.068 132 D CA -0.276 53.566 54.000 -0.265 0.000 0.830 132 D CB 1.830 42.519 40.800 -0.184 0.000 1.109 132 D HN 0.528 nan 8.370 nan 0.000 0.496 133 L N 1.438 122.568 121.223 -0.155 0.000 3.333 133 L HA 0.304 4.644 4.340 0.000 0.000 0.299 133 L C 1.517 178.329 176.870 -0.097 0.000 1.256 133 L CA -0.393 54.376 54.840 -0.118 0.000 1.037 133 L CB -0.502 41.569 42.059 0.019 0.000 1.423 133 L HN 0.208 nan 8.230 nan 0.000 0.605 134 S N -0.632 114.997 115.700 -0.117 0.000 2.440 134 S HA -0.176 4.294 4.470 0.000 0.000 0.238 134 S C 1.484 175.969 174.600 -0.191 0.000 1.010 134 S CA 1.570 59.683 58.200 -0.146 0.000 0.972 134 S CB -1.148 61.968 63.200 -0.141 0.000 0.774 134 S HN 0.671 nan 8.310 nan 0.000 0.501 135 T N -1.138 113.288 114.554 -0.213 0.000 3.214 135 T HA 0.465 4.816 4.350 0.000 0.000 0.264 135 T C -0.005 174.536 174.700 -0.264 0.000 1.012 135 T CA -0.496 61.425 62.100 -0.299 0.000 0.901 135 T CB 0.057 68.740 68.868 -0.308 0.000 1.070 135 T HN 0.129 nan 8.240 nan 0.000 0.561 136 V N 2.521 122.321 119.914 -0.190 0.000 2.217 136 V HA 0.325 4.446 4.120 0.000 0.000 0.264 136 V C 0.250 176.285 176.094 -0.099 0.000 1.107 136 V CA -0.821 61.372 62.300 -0.179 0.000 0.913 136 V CB 0.129 31.865 31.823 -0.145 0.000 1.153 136 V HN 0.396 nan 8.190 nan 0.000 0.469 137 E N 0.884 121.040 120.200 -0.073 0.000 2.435 137 E HA 0.155 4.506 4.350 0.000 0.000 0.254 137 E C 0.430 177.040 176.600 0.017 0.000 1.289 137 E CA -0.436 56.023 56.400 0.100 0.000 0.983 137 E CB 0.592 30.398 29.700 0.177 0.000 1.010 137 E HN 0.598 nan 8.360 nan 0.000 0.509 138 c N 0.675 119.258 118.600 -0.029 0.000 2.378 138 c HA 0.209 4.779 4.570 0.000 0.000 0.395 138 c C 1.277 175.236 174.090 -0.218 0.000 1.476 138 c CA 1.127 57.291 56.329 -0.275 0.000 1.541 138 c CB -1.582 40.669 42.510 -0.433 0.000 2.524 138 c HN 0.774 nan 8.230 nan 0.000 0.595 139 G N 4.177 112.816 108.800 -0.268 0.000 2.385 139 G HA2 -0.175 3.785 3.960 0.000 0.000 0.294 139 G HA3 -0.175 3.785 3.960 0.000 0.000 0.294 139 G C -0.548 174.198 174.900 -0.256 0.000 1.070 139 G CA 0.047 45.004 45.100 -0.239 0.000 1.172 139 G HN 0.824 nan 8.290 nan 0.000 0.516 140 I N -0.453 119.910 120.570 -0.345 0.000 2.746 140 I HA 0.193 4.363 4.170 0.000 0.000 0.290 140 I C -1.259 174.588 176.117 -0.450 0.000 1.600 140 I CA -1.037 59.998 61.300 -0.442 0.000 1.019 140 I CB 2.253 39.898 38.000 -0.592 0.000 1.426 140 I HN 0.188 nan 8.210 nan 0.000 0.460 141 N N 3.375 121.743 118.700 -0.554 0.000 2.576 141 N HA 0.268 5.008 4.740 0.000 0.000 0.269 141 N C -0.899 174.414 175.510 -0.327 0.000 1.058 141 N CA -0.356 52.300 53.050 -0.658 0.000 0.860 141 N CB 1.548 39.173 38.487 -1.436 0.000 1.249 141 N HN 0.525 nan 8.380 nan 0.000 0.525 142 S N 1.538 117.197 115.700 -0.067 0.000 2.686 142 S HA 0.474 4.944 4.470 0.000 0.000 0.324 142 S C 0.366 175.320 174.600 0.590 0.000 1.172 142 S CA -0.820 57.495 58.200 0.193 0.000 1.127 142 S CB 0.064 63.298 63.200 0.058 0.000 1.338 142 S HN 0.586 nan 8.310 nan 0.000 0.547 143 A N 3.996 127.262 122.820 0.744 0.000 2.288 143 A HA 0.799 5.119 4.320 0.000 0.000 0.320 143 A C -0.552 177.320 177.584 0.480 0.000 1.217 143 A CA -0.790 51.691 52.037 0.741 0.000 0.840 143 A CB 0.761 20.344 19.000 0.972 0.000 1.179 143 A HN 0.871 nan 8.150 nan 0.000 0.504 144 L N 3.170 124.535 121.223 0.237 0.000 2.422 144 L HA 0.895 5.236 4.340 0.000 0.000 0.264 144 L C -1.281 175.646 176.870 0.094 0.000 0.984 144 L CA -0.618 54.002 54.840 -0.366 0.000 0.819 144 L CB 1.957 43.250 42.059 -1.277 0.000 1.330 144 L HN 0.951 nan 8.230 nan 0.000 0.410 145 Y N 1.310 121.430 120.300 -0.299 0.000 2.852 145 Y HA 0.526 5.076 4.550 0.000 0.000 0.350 145 Y C -2.103 173.597 175.900 -0.333 0.000 1.272 145 Y CA -1.880 56.120 58.100 -0.168 0.000 1.086 145 Y CB 0.619 39.143 38.460 0.107 0.000 1.408 145 Y HN 0.316 nan 8.280 nan 0.000 0.447 146 F N 2.294 122.358 119.950 0.190 0.000 2.403 146 F HA 0.652 5.179 4.527 0.000 0.000 0.355 146 F C -0.398 175.478 175.800 0.126 0.000 1.119 146 F CA -1.103 56.927 58.000 0.050 0.000 1.007 146 F CB 2.002 40.994 39.000 -0.013 0.000 1.194 146 F HN 0.499 nan 8.300 nan 0.000 0.443 147 V N 0.923 120.991 119.914 0.257 0.000 2.555 147 V HA 0.785 4.906 4.120 0.000 0.000 0.302 147 V C 0.006 176.162 176.094 0.102 0.000 1.038 147 V CA -1.231 61.186 62.300 0.195 0.000 0.887 147 V CB 1.451 33.403 31.823 0.215 0.000 0.991 147 V HN 0.793 nan 8.190 nan 0.000 0.434 148 A N 5.416 128.283 122.820 0.078 0.000 2.990 148 A HA 0.562 4.883 4.320 0.000 0.000 0.282 148 A C 0.244 177.876 177.584 0.081 0.000 1.688 148 A CA -0.244 51.832 52.037 0.064 0.000 1.391 148 A CB -0.728 18.308 19.000 0.061 0.000 1.112 148 A HN 0.894 nan 8.150 nan 0.000 0.588 149 M N 1.701 121.338 119.600 0.062 0.000 2.233 149 M HA 0.128 4.608 4.480 0.000 0.000 0.350 149 M C 0.546 176.882 176.300 0.061 0.000 1.176 149 M CA 0.285 55.622 55.300 0.062 0.000 1.150 149 M CB 0.642 33.169 32.600 -0.121 0.000 1.530 149 M HN 0.635 nan 8.290 nan 0.000 0.459 150 E N 1.377 121.602 120.200 0.043 0.000 2.410 150 E HA -0.085 4.266 4.350 0.000 0.000 0.255 150 E C 0.367 177.025 176.600 0.097 0.000 1.194 150 E CA -0.170 56.246 56.400 0.027 0.000 0.955 150 E CB 0.450 30.115 29.700 -0.059 0.000 0.988 150 E HN 0.680 nan 8.360 nan 0.000 0.461 151 E N 0.859 121.090 120.200 0.051 0.000 2.274 151 E HA -0.166 4.184 4.350 0.000 0.000 0.194 151 E C 0.663 177.248 176.600 -0.025 0.000 0.996 151 E CA 1.108 57.542 56.400 0.056 0.000 0.840 151 E CB 0.189 29.890 29.700 0.002 0.000 0.772 151 E HN 0.488 nan 8.360 nan 0.000 0.491 152 D N -1.400 118.972 120.400 -0.047 0.000 2.368 152 D HA 0.101 4.742 4.640 0.000 0.000 0.218 152 D C 1.169 177.401 176.300 -0.113 0.000 1.112 152 D CA 0.531 54.461 54.000 -0.117 0.000 0.834 152 D CB 0.370 41.118 40.800 -0.086 0.000 0.953 152 D HN 0.267 nan 8.370 nan 0.000 0.505 153 G N -0.005 108.796 108.800 0.002 0.000 2.205 153 G HA2 -0.181 3.779 3.960 0.000 0.000 0.261 153 G HA3 -0.181 3.779 3.960 0.000 0.000 0.261 153 G C 1.130 176.043 174.900 0.021 0.000 0.980 153 G CA 0.317 45.486 45.100 0.115 0.000 0.632 153 G HN 1.444 nan 8.290 nan 0.000 0.533 154 G N -1.062 107.713 108.800 -0.042 0.000 2.131 154 G HA2 -0.158 3.802 3.960 0.000 0.000 0.201 154 G HA3 -0.158 3.802 3.960 0.000 0.000 0.201 154 G C 1.130 176.043 174.900 0.022 0.000 1.000 154 G CA 1.006 46.081 45.100 -0.042 0.000 0.680 154 G HN 0.613 nan 8.290 nan 0.000 0.514 155 M N -0.009 119.574 119.600 -0.028 0.000 2.065 155 M HA -0.104 4.376 4.480 0.000 0.000 0.259 155 M C 2.926 179.197 176.300 -0.047 0.000 1.071 155 M CA 2.665 57.947 55.300 -0.030 0.000 1.109 155 M CB -0.891 31.681 32.600 -0.047 0.000 1.313 155 M HN 0.641 nan 8.290 nan 0.000 0.408 156 A N -0.699 122.070 122.820 -0.086 0.000 1.854 156 A HA -0.083 4.238 4.320 0.000 0.000 0.214 156 A C 2.304 179.779 177.584 -0.182 0.000 1.192 156 A CA 1.839 53.812 52.037 -0.107 0.000 0.611 156 A CB -0.873 18.067 19.000 -0.100 0.000 0.832 156 A HN 0.478 nan 8.150 nan 0.000 0.442 157 S N -1.404 114.112 115.700 -0.307 0.000 2.402 157 S HA -0.122 4.348 4.470 0.000 0.000 0.233 157 S C -0.191 173.928 174.600 -0.802 0.000 1.030 157 S CA 1.196 59.023 58.200 -0.622 0.000 1.003 157 S CB -0.353 62.322 63.200 -0.875 0.000 0.813 157 S HN 0.583 nan 8.310 nan 0.000 0.477 158 Y N -0.508 119.760 120.300 -0.052 0.000 2.662 158 Y HA 0.376 4.926 4.550 0.000 0.000 0.358 158 Y C -2.463 173.415 175.900 -0.037 0.000 1.041 158 Y CA -2.827 55.254 58.100 -0.032 0.000 1.184 158 Y CB 0.489 38.929 38.460 -0.033 0.000 1.114 158 Y HN 0.047 nan 8.280 nan 0.000 0.650 159 P HA -0.124 nan 4.420 nan 0.000 0.229 159 P C 1.153 178.470 177.300 0.029 0.000 1.150 159 P CA 1.445 64.561 63.100 0.027 0.000 0.765 159 P CB 0.214 31.921 31.700 0.010 0.000 0.783 160 S N -2.623 113.114 115.700 0.062 0.000 2.593 160 S HA 0.048 4.518 4.470 0.000 0.000 0.217 160 S C 0.823 175.404 174.600 -0.031 0.000 0.966 160 S CA -0.293 57.925 58.200 0.030 0.000 0.914 160 S CB -0.827 62.413 63.200 0.067 0.000 0.776 160 S HN 0.039 nan 8.310 nan 0.000 0.523 161 N N 2.419 121.097 118.700 -0.037 0.000 2.621 161 N HA 0.163 4.903 4.740 0.000 0.000 0.237 161 N C 0.361 175.804 175.510 -0.112 0.000 0.997 161 N CA -0.475 52.498 53.050 -0.128 0.000 0.918 161 N CB 0.805 39.243 38.487 -0.081 0.000 1.122 161 N HN 0.157 nan 8.380 nan 0.000 0.510 162 Q N 1.924 121.632 119.800 -0.154 0.000 2.282 162 Q HA 0.213 4.553 4.340 0.000 0.000 0.205 162 Q C 0.461 176.376 176.000 -0.142 0.000 0.915 162 Q CA 0.092 55.819 55.803 -0.126 0.000 0.949 162 Q CB 0.491 29.150 28.738 -0.132 0.000 1.035 162 Q HN 0.666 nan 8.270 nan 0.000 0.484 163 A N 0.425 123.161 122.820 -0.139 0.000 1.999 163 A HA 0.492 4.812 4.320 0.000 0.000 0.200 163 A C 1.198 178.842 177.584 0.100 0.000 1.363 163 A CA 0.724 52.714 52.037 -0.078 0.000 0.844 163 A CB -0.173 18.724 19.000 -0.170 0.000 0.954 163 A HN 0.402 nan 8.150 nan 0.000 0.481 164 G N -0.888 107.931 108.800 0.031 0.000 2.622 164 G HA2 0.030 3.991 3.960 0.000 0.000 0.272 164 G HA3 0.030 3.991 3.960 0.000 0.000 0.272 164 G C 1.225 176.130 174.900 0.008 0.000 1.308 164 G CA 0.914 46.019 45.100 0.009 0.000 0.919 164 G HN 1.565 nan 8.290 nan 0.000 0.565 165 A N -0.756 121.944 122.820 -0.200 0.000 1.958 165 A HA -0.164 4.157 4.320 0.000 0.000 0.221 165 A C 2.405 179.824 177.584 -0.276 0.000 1.178 165 A CA 2.858 54.545 52.037 -0.584 0.000 0.642 165 A CB -0.472 17.998 19.000 -0.883 0.000 0.816 165 A HN 1.089 nan 8.150 nan 0.000 0.453 166 R N -1.932 118.523 120.500 -0.074 0.000 2.189 166 R HA -0.037 4.303 4.340 0.000 0.000 0.223 166 R C 0.811 177.054 176.300 -0.094 0.000 1.092 166 R CA 1.325 57.440 56.100 0.025 0.000 0.989 166 R CB -0.615 29.733 30.300 0.080 0.000 0.876 166 R HN 0.647 nan 8.270 nan 0.000 0.457 167 Y N -0.100 120.255 120.300 0.091 0.000 2.555 167 Y HA 0.344 4.895 4.550 0.000 0.000 0.259 167 Y C 0.930 176.897 175.900 0.112 0.000 1.179 167 Y CA -0.113 58.047 58.100 0.100 0.000 1.230 167 Y CB 0.830 39.322 38.460 0.053 0.000 1.146 167 Y HN 0.211 nan 8.280 nan 0.000 0.526 168 G N 2.104 111.051 108.800 0.246 0.000 2.333 168 G HA2 -0.271 3.690 3.960 0.000 0.000 0.296 168 G HA3 -0.271 3.690 3.960 0.000 0.000 0.296 168 G C 0.219 175.373 174.900 0.423 0.000 1.059 168 G CA 0.531 45.884 45.100 0.422 0.000 1.050 168 G HN 0.449 nan 8.290 nan 0.000 0.508 169 T N -3.055 111.711 114.554 0.354 0.000 2.889 169 T HA 0.805 5.155 4.350 0.000 0.000 0.278 169 T C 1.530 176.394 174.700 0.274 0.000 0.995 169 T CA 0.451 62.715 62.100 0.273 0.000 0.966 169 T CB 1.874 70.829 68.868 0.145 0.000 1.237 169 T HN 2.129 nan 8.240 nan 0.000 0.591 170 G N -0.130 108.819 108.800 0.249 0.000 2.176 170 G HA2 -0.250 3.711 3.960 0.000 0.000 0.252 170 G HA3 -0.250 3.711 3.960 0.000 0.000 0.252 170 G C -0.127 174.977 174.900 0.340 0.000 1.024 170 G CA 0.238 45.495 45.100 0.262 0.000 0.755 170 G HN 1.138 nan 8.290 nan 0.000 0.507 171 Y N 0.526 120.925 120.300 0.164 0.000 2.757 171 Y HA 0.280 4.830 4.550 0.000 0.000 0.344 171 Y C 0.947 176.921 175.900 0.123 0.000 1.263 171 Y CA -0.165 58.003 58.100 0.114 0.000 1.493 171 Y CB 0.328 38.917 38.460 0.216 0.000 1.342 171 Y HN 1.102 nan 8.280 nan 0.000 0.627 172 c N 5.982 124.158 118.600 -0.707 0.000 2.989 172 c HA 0.663 5.234 4.570 0.000 0.000 0.397 172 c C -1.245 172.399 174.090 -0.743 0.000 1.022 172 c CA -0.533 55.401 56.329 -0.660 0.000 1.232 172 c CB 0.626 42.930 42.510 -0.343 0.000 1.638 172 c HN 0.928 nan 8.230 nan 0.000 0.534 173 D N 2.912 122.938 120.400 -0.623 0.000 2.989 173 D HA 0.684 5.324 4.640 0.000 0.000 0.284 173 D C 0.521 176.667 176.300 -0.256 0.000 1.212 173 D CA 0.130 53.927 54.000 -0.339 0.000 1.055 173 D CB 1.237 41.886 40.800 -0.251 0.000 1.351 173 D HN 0.912 nan 8.370 nan 0.000 0.611 174 A N -1.264 121.413 122.820 -0.239 0.000 2.343 174 A HA 0.113 4.434 4.320 0.000 0.000 0.223 174 A C 1.540 179.021 177.584 -0.173 0.000 1.214 174 A CA 0.284 52.216 52.037 -0.174 0.000 0.900 174 A CB -0.146 18.780 19.000 -0.123 0.000 0.942 174 A HN 0.292 nan 8.150 nan 0.000 0.507 175 Q N -1.353 118.316 119.800 -0.219 0.000 2.403 175 Q HA 0.251 4.591 4.340 0.000 0.000 0.203 175 Q C -0.221 175.714 176.000 -0.108 0.000 0.932 175 Q CA 0.446 56.145 55.803 -0.173 0.000 0.945 175 Q CB -0.390 28.217 28.738 -0.219 0.000 1.045 175 Q HN 0.639 nan 8.270 nan 0.000 0.511 176 c N -1.002 117.511 118.600 -0.146 0.000 0.168 176 c HA -0.103 4.467 4.570 0.000 0.000 0.017 176 c C 0.461 174.494 174.090 -0.096 0.000 0.171 176 c CA -0.732 55.495 56.329 -0.169 0.000 0.499 176 c CB -1.044 41.379 42.510 -0.146 0.000 3.212 176 c HN 0.461 nan 8.230 nan 0.000 1.118 177 A N 3.579 126.299 122.820 -0.167 0.000 3.016 177 A HA 0.478 4.798 4.320 0.000 0.000 0.303 177 A C 1.083 178.532 177.584 -0.226 0.000 1.507 177 A CA -0.312 51.639 52.037 -0.144 0.000 1.196 177 A CB -0.034 18.934 19.000 -0.052 0.000 1.169 177 A HN 0.813 nan 8.150 nan 0.000 0.544 178 R N 0.800 121.082 120.500 -0.363 0.000 2.319 178 R HA -0.020 4.320 4.340 0.000 0.000 0.204 178 R C 0.084 176.056 176.300 -0.546 0.000 0.954 178 R CA 0.792 56.681 56.100 -0.352 0.000 1.066 178 R CB 0.223 30.382 30.300 -0.235 0.000 0.991 178 R HN 0.762 nan 8.270 nan 0.000 0.486 179 D N 0.042 120.020 120.400 -0.704 0.000 2.339 179 D HA -0.037 4.604 4.640 0.000 0.000 0.217 179 D C 0.531 176.769 176.300 -0.103 0.000 1.050 179 D CA 0.031 53.723 54.000 -0.513 0.000 0.856 179 D CB 0.121 40.556 40.800 -0.609 0.000 0.922 179 D HN 0.104 nan 8.370 nan 0.000 0.518 180 L N 1.076 122.286 121.223 -0.022 0.000 2.319 180 L HA 0.168 4.508 4.340 0.000 0.000 0.280 180 L C 1.647 178.682 176.870 0.276 0.000 1.099 180 L CA -0.396 54.519 54.840 0.125 0.000 0.828 180 L CB 1.264 43.408 42.059 0.142 0.000 1.150 180 L HN -0.242 nan 8.230 nan 0.000 0.442 181 K N 2.711 123.226 120.400 0.191 0.000 2.152 181 K HA -0.064 4.256 4.320 0.000 0.000 0.206 181 K C -0.268 176.415 176.600 0.139 0.000 1.048 181 K CA 1.401 57.737 56.287 0.081 0.000 0.933 181 K CB 0.124 32.437 32.500 -0.312 0.000 0.721 181 K HN 0.232 nan 8.250 nan 0.000 0.447 182 F N -0.392 119.667 119.950 0.182 0.000 2.536 182 F HA 0.337 4.865 4.527 0.000 0.000 0.322 182 F C -0.727 175.147 175.800 0.123 0.000 1.144 182 F CA -0.880 57.209 58.000 0.147 0.000 0.924 182 F CB 1.794 40.855 39.000 0.101 0.000 1.181 182 F HN -0.422 nan 8.300 nan 0.000 0.438 183 V N 2.235 122.330 119.914 0.301 0.000 2.789 183 V HA 0.608 4.728 4.120 0.000 0.000 0.311 183 V C 0.311 176.473 176.094 0.114 0.000 1.073 183 V CA -0.505 61.915 62.300 0.200 0.000 0.921 183 V CB 1.911 33.826 31.823 0.154 0.000 1.009 183 V HN 0.883 nan 8.190 nan 0.000 0.426 184 G N 3.494 112.288 108.800 -0.009 0.000 2.416 184 G HA2 -0.002 3.958 3.960 0.000 0.000 0.301 184 G HA3 -0.002 3.958 3.960 0.000 0.000 0.301 184 G C 1.270 175.812 174.900 -0.597 0.000 0.985 184 G CA 1.220 46.000 45.100 -0.533 0.000 0.934 184 G HN 2.442 nan 8.290 nan 0.000 0.513 185 G N -1.692 106.963 108.800 -0.242 0.000 2.179 185 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 185 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 185 G C 0.408 175.437 174.900 0.215 0.000 0.977 185 G CA 1.181 46.270 45.100 -0.018 0.000 0.641 185 G HN 1.204 nan 8.290 nan 0.000 0.533 186 K N 0.070 120.623 120.400 0.255 0.000 2.281 186 K HA 0.807 5.127 4.320 0.000 0.000 0.242 186 K C -0.025 176.640 176.600 0.107 0.000 0.971 186 K CA -0.256 56.175 56.287 0.239 0.000 0.834 186 K CB 2.115 34.652 32.500 0.062 0.000 1.181 186 K HN 0.717 nan 8.250 nan 0.000 0.435 187 A N 1.573 124.220 122.820 -0.288 0.000 2.366 187 A HA 0.155 4.476 4.320 0.000 0.000 0.272 187 A C 0.170 177.471 177.584 -0.472 0.000 1.135 187 A CA -0.502 51.104 52.037 -0.719 0.000 0.804 187 A CB -0.234 18.180 19.000 -0.977 0.000 1.064 187 A HN 0.636 nan 8.150 nan 0.000 0.499 188 N N 1.966 120.578 118.700 -0.147 0.000 2.542 188 N HA -0.007 4.733 4.740 0.000 0.000 0.234 188 N C 1.068 176.472 175.510 -0.176 0.000 1.257 188 N CA 0.158 53.245 53.050 0.061 0.000 0.883 188 N CB -0.289 38.528 38.487 0.550 0.000 1.197 188 N HN 0.797 nan 8.380 nan 0.000 0.488 189 I N -0.812 119.053 120.570 -1.175 0.000 2.252 189 I HA -0.058 4.113 4.170 0.000 0.000 0.245 189 I C 0.820 176.586 176.117 -0.586 0.000 1.102 189 I CA 0.884 61.110 61.300 -1.789 0.000 1.385 189 I CB 0.279 37.143 38.000 -1.894 0.000 1.064 189 I HN 0.060 nan 8.210 nan 0.000 0.414 190 E N 0.754 120.714 120.200 -0.401 0.000 2.398 190 E HA 0.161 4.511 4.350 0.000 0.000 0.263 190 E C 0.946 177.496 176.600 -0.084 0.000 1.046 190 E CA 0.709 56.988 56.400 -0.201 0.000 0.908 190 E CB 0.486 30.062 29.700 -0.207 0.000 0.963 190 E HN 0.581 nan 8.360 nan 0.000 0.431 191 G N 3.685 112.467 108.800 -0.031 0.000 2.186 191 G HA2 -0.269 3.692 3.960 0.000 0.000 0.266 191 G HA3 -0.269 3.692 3.960 0.000 0.000 0.266 191 G C -0.081 174.863 174.900 0.074 0.000 0.982 191 G CA 0.244 45.346 45.100 0.004 0.000 0.670 191 G HN 0.627 nan 8.290 nan 0.000 0.533 192 W N 1.341 122.625 121.300 -0.026 0.000 2.368 192 W HA 0.567 5.227 4.660 0.000 0.000 0.316 192 W C -0.506 176.068 176.519 0.092 0.000 1.375 192 W CA 0.031 57.431 57.345 0.092 0.000 1.261 192 W CB 0.694 30.321 29.460 0.279 0.000 1.298 192 W HN -0.107 nan 8.180 nan 0.000 0.539 193 K N 4.694 125.035 120.400 -0.100 0.000 2.367 193 K HA 0.184 4.505 4.320 0.000 0.000 0.263 193 K C 0.009 176.577 176.600 -0.054 0.000 1.000 193 K CA -0.502 55.765 56.287 -0.034 0.000 0.891 193 K CB 1.471 33.924 32.500 -0.077 0.000 1.117 193 K HN 0.244 nan 8.250 nan 0.000 0.443 194 S N 1.246 117.055 115.700 0.181 0.000 2.558 194 S HA -0.024 4.446 4.470 0.000 0.000 0.288 194 S C 0.404 175.053 174.600 0.083 0.000 1.318 194 S CA 0.040 58.377 58.200 0.228 0.000 1.056 194 S CB 0.331 63.632 63.200 0.169 0.000 0.853 194 S HN 0.580 nan 8.310 nan 0.000 0.505 195 S N 3.049 118.802 115.700 0.088 0.000 2.558 195 S HA 0.035 4.505 4.470 0.000 0.000 0.288 195 S C 1.533 176.116 174.600 -0.029 0.000 1.318 195 S CA 0.128 58.324 58.200 -0.006 0.000 1.056 195 S CB 0.296 63.472 63.200 -0.041 0.000 0.853 195 S HN 0.793 nan 8.310 nan 0.000 0.505 196 T N 4.421 118.937 114.554 -0.063 0.000 2.496 196 T HA -0.149 4.201 4.350 0.000 0.000 0.254 196 T C 2.079 176.748 174.700 -0.052 0.000 1.161 196 T CA 1.822 63.892 62.100 -0.049 0.000 1.231 196 T CB -1.279 67.555 68.868 -0.056 0.000 0.866 196 T HN 0.865 nan 8.240 nan 0.000 0.396 197 S N 1.589 117.239 115.700 -0.083 0.000 2.317 197 S HA -0.008 4.463 4.470 0.000 0.000 0.212 197 S C 0.962 175.455 174.600 -0.177 0.000 1.030 197 S CA 0.331 58.496 58.200 -0.058 0.000 0.970 197 S CB -0.860 62.397 63.200 0.096 0.000 0.928 197 S HN 0.469 nan 8.310 nan 0.000 0.451 198 D N 4.199 124.247 120.400 -0.586 0.000 2.451 198 D HA 0.153 4.793 4.640 0.000 0.000 0.254 198 D C -1.668 174.539 176.300 -0.156 0.000 1.204 198 D CA -1.814 51.887 54.000 -0.498 0.000 0.896 198 D CB 1.302 41.674 40.800 -0.715 0.000 1.136 198 D HN 0.112 nan 8.370 nan 0.000 0.499 199 P HA -0.012 nan 4.420 nan 0.000 0.229 199 P C -0.196 177.116 177.300 0.020 0.000 1.160 199 P CA 0.634 63.730 63.100 -0.007 0.000 0.777 199 P CB 0.368 32.075 31.700 0.011 0.000 0.814 200 N N -0.396 118.319 118.700 0.025 0.000 2.553 200 N HA 0.382 5.123 4.740 0.000 0.000 0.298 200 N C -0.445 175.100 175.510 0.058 0.000 1.596 200 N CA -0.132 52.956 53.050 0.062 0.000 0.910 200 N CB 1.455 39.968 38.487 0.044 0.000 1.336 200 N HN 0.022 nan 8.380 nan 0.000 0.497 201 A N 0.108 122.979 122.820 0.084 0.000 2.384 201 A HA 0.977 5.297 4.320 0.000 0.000 0.312 201 A C 0.054 177.778 177.584 0.234 0.000 1.113 201 A CA -0.649 51.445 52.037 0.096 0.000 0.779 201 A CB 1.955 20.952 19.000 -0.006 0.000 1.307 201 A HN 0.232 nan 8.150 nan 0.000 0.436 202 G N -1.338 107.580 108.800 0.196 0.000 2.550 202 G HA2 0.616 4.576 3.960 0.000 0.000 0.293 202 G HA3 0.616 4.576 3.960 0.000 0.000 0.293 202 G C -1.857 172.650 174.900 -0.655 0.000 1.402 202 G CA -0.131 44.930 45.100 -0.065 0.000 0.784 202 G HN 1.459 nan 8.290 nan 0.000 0.482 203 V N 0.042 119.311 119.914 -1.075 0.000 2.612 203 V HA 0.808 4.928 4.120 0.000 0.000 0.301 203 V C 0.696 176.246 176.094 -0.906 0.000 1.059 203 V CA 0.050 61.854 62.300 -0.826 0.000 0.886 203 V CB 0.989 32.635 31.823 -0.296 0.000 1.007 203 V HN 1.299 nan 8.190 nan 0.000 0.426 204 G N 3.727 112.133 108.800 -0.656 0.000 2.702 204 G HA2 0.662 4.622 3.960 0.000 0.000 0.254 204 G HA3 0.662 4.622 3.960 0.000 0.000 0.254 204 G C -1.802 173.040 174.900 -0.096 0.000 1.380 204 G CA -1.024 43.945 45.100 -0.218 0.000 1.042 204 G HN 0.520 nan 8.290 nan 0.000 0.557 205 P HA 0.119 nan 4.420 nan 0.000 0.251 205 P C -0.588 176.866 177.300 0.258 0.000 1.223 205 P CA 0.593 63.712 63.100 0.032 0.000 0.796 205 P CB 0.302 31.953 31.700 -0.081 0.000 1.068 206 Y N -0.429 119.836 120.300 -0.057 0.000 2.485 206 Y HA 0.615 5.165 4.550 0.000 0.000 0.345 206 Y C 0.634 176.478 175.900 -0.093 0.000 0.998 206 Y CA -1.212 56.850 58.100 -0.063 0.000 1.059 206 Y CB 2.574 41.007 38.460 -0.044 0.000 1.234 206 Y HN -0.179 nan 8.280 nan 0.000 0.461 207 G N 0.437 109.202 108.800 -0.058 0.000 2.563 207 G HA2 0.462 4.422 3.960 0.000 0.000 0.302 207 G HA3 0.462 4.422 3.960 0.000 0.000 0.302 207 G C -1.552 173.184 174.900 -0.274 0.000 1.301 207 G CA -0.971 44.044 45.100 -0.141 0.000 0.965 207 G HN 0.512 nan 8.290 nan 0.000 0.480 208 S N -0.348 115.159 115.700 -0.321 0.000 2.423 208 S HA 0.547 5.017 4.470 0.000 0.000 0.317 208 S C 0.189 174.377 174.600 -0.687 0.000 1.065 208 S CA -0.738 57.116 58.200 -0.577 0.000 1.111 208 S CB 0.182 63.104 63.200 -0.464 0.000 0.968 208 S HN 0.697 nan 8.310 nan 0.000 0.474 209 c N 1.787 119.833 118.600 -0.923 0.000 2.547 209 c HA 1.008 5.578 4.570 0.000 0.000 0.411 209 c C 0.603 174.237 174.090 -0.760 0.000 1.424 209 c CA -0.611 55.242 56.329 -0.793 0.000 1.848 209 c CB 0.323 42.428 42.510 -0.676 0.000 2.062 209 c HN 1.327 nan 8.230 nan 0.000 0.504 210 c N -1.226 117.192 118.600 -0.303 0.000 2.628 210 c HA 0.588 5.158 4.570 0.000 0.000 0.295 210 c C -0.223 173.869 174.090 0.004 0.000 1.214 210 c CA -0.564 55.745 56.329 -0.033 0.000 1.178 210 c CB -0.342 42.141 42.510 -0.045 0.000 1.253 210 c HN 1.883 nan 8.230 nan 0.000 0.499 211 A N 0.806 123.655 122.820 0.049 0.000 2.387 211 A HA 0.634 4.954 4.320 0.000 0.000 0.251 211 A C 0.237 177.860 177.584 0.065 0.000 1.113 211 A CA 0.905 52.973 52.037 0.052 0.000 0.794 211 A CB 0.213 19.237 19.000 0.041 0.000 1.069 211 A HN 1.502 nan 8.150 nan 0.000 0.506 212 E N 0.191 120.459 120.200 0.114 0.000 2.428 212 E HA 0.290 4.640 4.350 0.000 0.000 0.307 212 E C -1.815 174.925 176.600 0.233 0.000 0.902 212 E CA -0.568 55.928 56.400 0.161 0.000 0.799 212 E CB 0.716 30.449 29.700 0.054 0.000 1.351 212 E HN 0.419 nan 8.360 nan 0.000 0.392 213 I N 3.915 124.640 120.570 0.258 0.000 2.257 213 I HA 0.152 4.322 4.170 0.000 0.000 0.290 213 I C 0.256 176.621 176.117 0.414 0.000 1.137 213 I CA -0.428 61.037 61.300 0.275 0.000 1.255 213 I CB 0.159 38.263 38.000 0.173 0.000 1.485 213 I HN 0.525 nan 8.210 nan 0.000 0.534 214 D N 5.132 125.769 120.400 0.394 0.000 2.606 214 D HA -0.008 4.632 4.640 0.000 0.000 0.234 214 D C 1.598 178.300 176.300 0.671 0.000 1.140 214 D CA 0.170 54.432 54.000 0.436 0.000 1.182 214 D CB 0.840 41.855 40.800 0.358 0.000 1.130 214 D HN 0.218 nan 8.370 nan 0.000 0.485 215 V N 1.853 122.184 119.914 0.696 0.000 2.380 215 V HA -0.171 3.949 4.120 0.000 0.000 0.251 215 V C 1.016 177.615 176.094 0.842 0.000 1.063 215 V CA 1.169 63.923 62.300 0.757 0.000 1.055 215 V CB -0.111 32.020 31.823 0.512 0.000 0.657 215 V HN 0.604 nan 8.190 nan 0.000 0.455 216 W N 0.197 121.776 121.300 0.465 0.000 3.698 216 W HA 0.384 5.044 4.660 0.000 0.000 0.315 216 W C -1.453 175.330 176.519 0.441 0.000 1.129 216 W CA -0.682 56.944 57.345 0.469 0.000 1.299 216 W CB 1.129 30.896 29.460 0.512 0.000 1.181 216 W HN 0.093 nan 8.180 nan 0.000 0.423 217 E N 3.275 123.520 120.200 0.076 0.000 2.187 217 E HA 0.666 5.017 4.350 0.000 0.000 0.268 217 E C -0.576 175.840 176.600 -0.307 0.000 0.896 217 E CA -0.267 56.142 56.400 0.016 0.000 0.766 217 E CB 2.312 32.141 29.700 0.215 0.000 1.142 217 E HN 0.339 nan 8.360 nan 0.000 0.408 218 S N 2.135 117.673 115.700 -0.269 0.000 2.688 218 S HA 0.428 4.899 4.470 0.000 0.000 0.269 218 S C -1.056 173.510 174.600 -0.056 0.000 1.060 218 S CA -1.221 56.834 58.200 -0.242 0.000 0.844 218 S CB 0.754 63.655 63.200 -0.498 0.000 1.095 218 S HN 0.430 nan 8.310 nan 0.000 0.466 219 N N 0.122 118.858 118.700 0.061 0.000 3.294 219 N HA 0.782 5.522 4.740 0.000 0.000 0.355 219 N C 0.532 176.199 175.510 0.262 0.000 1.497 219 N CA -0.443 52.672 53.050 0.109 0.000 0.707 219 N CB 0.030 38.559 38.487 0.069 0.000 1.732 219 N HN 0.862 nan 8.380 nan 0.000 0.640 220 A N -1.114 121.775 122.820 0.115 0.000 2.238 220 A HA 0.130 4.450 4.320 0.000 0.000 0.208 220 A C 0.324 177.771 177.584 -0.229 0.000 1.177 220 A CA 0.751 52.730 52.037 -0.096 0.000 0.804 220 A CB -0.747 18.093 19.000 -0.267 0.000 0.823 220 A HN 0.590 nan 8.150 nan 0.000 0.482 221 Y N -1.234 119.113 120.300 0.078 0.000 2.609 221 Y HA 0.556 5.106 4.550 0.000 0.000 0.281 221 Y C 1.104 177.114 175.900 0.183 0.000 1.132 221 Y CA 0.324 58.454 58.100 0.051 0.000 1.264 221 Y CB 0.346 38.769 38.460 -0.061 0.000 1.325 221 Y HN 0.253 nan 8.280 nan 0.000 0.514 222 A N 0.184 123.206 122.820 0.336 0.000 2.549 222 A HA 0.635 4.955 4.320 0.000 0.000 0.297 222 A C -1.442 176.112 177.584 -0.049 0.000 1.061 222 A CA -0.586 51.525 52.037 0.124 0.000 0.690 222 A CB 0.734 19.678 19.000 -0.093 0.000 1.287 222 A HN 0.188 nan 8.150 nan 0.000 0.402 223 F N -0.002 119.686 119.950 -0.437 0.000 2.598 223 F HA 0.963 5.490 4.527 0.000 0.000 0.327 223 F C -0.164 175.450 175.800 -0.310 0.000 1.057 223 F CA -0.961 56.638 58.000 -0.668 0.000 0.957 223 F CB 1.850 40.080 39.000 -1.282 0.000 1.278 223 F HN 1.068 nan 8.300 nan 0.000 0.484 224 A N 2.355 125.155 122.820 -0.034 0.000 2.465 224 A HA 0.552 4.872 4.320 0.000 0.000 0.292 224 A C -2.059 175.789 177.584 0.441 0.000 1.041 224 A CA -0.500 51.627 52.037 0.151 0.000 0.718 224 A CB 0.529 19.614 19.000 0.142 0.000 1.266 224 A HN 1.005 nan 8.150 nan 0.000 0.403 225 F N 2.454 122.640 119.950 0.393 0.000 2.404 225 F HA 0.654 5.181 4.527 0.000 0.000 0.345 225 F C -0.160 175.833 175.800 0.321 0.000 1.110 225 F CA 0.201 58.456 58.000 0.426 0.000 1.130 225 F CB 1.276 40.572 39.000 0.493 0.000 1.129 225 F HN 0.482 nan 8.300 nan 0.000 0.500 226 T N 6.712 121.298 114.554 0.053 0.000 4.009 226 T HA 0.166 4.516 4.350 0.000 0.000 0.323 226 T C -2.899 171.769 174.700 -0.054 0.000 0.760 226 T CA -0.788 61.265 62.100 -0.078 0.000 0.987 226 T CB 1.222 70.133 68.868 0.073 0.000 1.070 226 T HN 0.301 nan 8.240 nan 0.000 0.471 227 P HA 0.255 nan 4.420 nan 0.000 0.271 227 P C -0.797 176.472 177.300 -0.050 0.000 1.218 227 P CA -0.195 62.880 63.100 -0.041 0.000 0.780 227 P CB 0.644 32.293 31.700 -0.086 0.000 0.901 228 H N 0.394 119.499 119.070 0.058 0.000 2.744 228 H HA 0.553 5.109 4.556 0.000 0.000 0.339 228 H C -0.524 174.805 175.328 0.002 0.000 1.004 228 H CA -0.558 55.525 56.048 0.057 0.000 1.257 228 H CB 2.176 31.959 29.762 0.034 0.000 1.552 228 H HN 0.492 nan 8.280 nan 0.000 0.522 229 A N 2.473 125.314 122.820 0.034 0.000 2.354 229 A HA 0.707 5.027 4.320 0.000 0.000 0.321 229 A C -0.430 177.128 177.584 -0.044 0.000 1.125 229 A CA -0.432 51.567 52.037 -0.064 0.000 0.799 229 A CB 1.046 19.903 19.000 -0.239 0.000 1.293 229 A HN 0.728 nan 8.150 nan 0.000 0.452 230 c N -0.491 118.080 118.600 -0.048 0.000 2.848 230 c HA 0.639 5.209 4.570 0.000 0.000 0.317 230 c C 1.783 175.818 174.090 -0.093 0.000 1.260 230 c CA 0.288 56.590 56.329 -0.044 0.000 1.656 230 c CB 1.620 44.139 42.510 0.016 0.000 2.174 230 c HN 0.978 nan 8.230 nan 0.000 0.479 231 T N -2.294 112.194 114.554 -0.110 0.000 3.148 231 T HA 0.108 4.458 4.350 0.000 0.000 0.253 231 T C 0.302 174.905 174.700 -0.161 0.000 1.134 231 T CA 0.518 62.544 62.100 -0.123 0.000 1.051 231 T CB -0.489 68.314 68.868 -0.109 0.000 0.959 231 T HN 0.716 nan 8.240 nan 0.000 0.525 232 T N 2.086 116.508 114.554 -0.220 0.000 3.050 232 T HA 0.369 4.719 4.350 0.000 0.000 0.310 232 T C 0.155 174.776 174.700 -0.130 0.000 0.978 232 T CA -0.847 61.094 62.100 -0.265 0.000 1.013 232 T CB 1.555 70.077 68.868 -0.576 0.000 1.000 232 T HN 0.025 nan 8.240 nan 0.000 0.447 233 N N 1.418 120.098 118.700 -0.033 0.000 2.388 233 N HA 0.023 4.763 4.740 0.000 0.000 0.176 233 N C 0.521 176.085 175.510 0.090 0.000 1.062 233 N CA 0.327 53.395 53.050 0.029 0.000 0.895 233 N CB 0.725 39.213 38.487 0.002 0.000 1.018 233 N HN 0.683 nan 8.380 nan 0.000 0.456 234 E N 0.532 120.791 120.200 0.099 0.000 2.371 234 E HA -0.027 4.323 4.350 0.000 0.000 0.257 234 E C -0.143 176.613 176.600 0.261 0.000 1.134 234 E CA -0.576 55.910 56.400 0.144 0.000 0.919 234 E CB 0.808 30.571 29.700 0.105 0.000 1.025 234 E HN 0.141 nan 8.360 nan 0.000 0.438 235 Y N 2.281 122.638 120.300 0.096 0.000 2.890 235 Y HA -0.162 4.388 4.550 0.000 0.000 0.341 235 Y C 0.388 176.378 175.900 0.150 0.000 1.269 235 Y CA 1.056 59.191 58.100 0.059 0.000 1.517 235 Y CB 0.315 38.810 38.460 0.059 0.000 1.314 235 Y HN 0.533 nan 8.280 nan 0.000 0.622 236 H N 2.273 121.219 119.070 -0.207 0.000 3.043 236 H HA 0.422 4.978 4.556 0.000 0.000 0.317 236 H C -2.238 172.935 175.328 -0.258 0.000 1.321 236 H CA -1.060 54.945 56.048 -0.072 0.000 1.243 236 H CB 0.086 29.819 29.762 -0.049 0.000 1.924 236 H HN 0.524 nan 8.280 nan 0.000 0.527 237 V N 1.934 121.794 119.914 -0.089 0.000 2.435 237 V HA 0.309 4.429 4.120 0.000 0.000 0.290 237 V C 0.879 176.810 176.094 -0.271 0.000 1.030 237 V CA -0.478 61.646 62.300 -0.294 0.000 0.881 237 V CB 1.060 32.709 31.823 -0.289 0.000 0.983 237 V HN 0.984 nan 8.190 nan 0.000 0.445 238 c N 2.932 121.333 118.600 -0.332 0.000 2.391 238 c HA 0.816 5.386 4.570 0.000 0.000 0.339 238 c C 0.028 173.872 174.090 -0.410 0.000 1.205 238 c CA -0.897 55.280 56.329 -0.253 0.000 1.937 238 c CB 0.657 43.090 42.510 -0.128 0.000 2.341 238 c HN 0.985 nan 8.230 nan 0.000 0.516 239 E N 2.814 122.847 120.200 -0.278 0.000 2.070 239 E HA 0.445 4.796 4.350 0.000 0.000 0.261 239 E C 0.992 177.643 176.600 0.084 0.000 0.926 239 E CA 0.737 57.110 56.400 -0.045 0.000 0.760 239 E CB 0.313 30.055 29.700 0.070 0.000 1.133 239 E HN 1.374 nan 8.360 nan 0.000 0.420 240 T N 0.603 115.230 114.554 0.121 0.000 13.896 240 T HA -0.454 3.896 4.350 0.000 0.000 0.419 240 T C 1.669 176.385 174.700 0.027 0.000 1.441 240 T CA 2.607 64.749 62.100 0.070 0.000 2.340 240 T CB -2.423 66.492 68.868 0.079 0.000 2.773 240 T HN 0.802 nan 8.240 nan 0.000 0.398 241 T N 0.100 114.668 114.554 0.024 0.000 2.849 241 T HA -0.078 4.272 4.350 0.000 0.000 0.270 241 T C 1.567 176.268 174.700 0.002 0.000 1.066 241 T CA 1.972 64.078 62.100 0.010 0.000 1.130 241 T CB -0.750 68.124 68.868 0.011 0.000 0.864 241 T HN 0.758 nan 8.240 nan 0.000 0.481 242 N N 0.306 119.007 118.700 0.001 0.000 2.322 242 N HA 0.173 4.913 4.740 0.000 0.000 0.216 242 N C -0.521 174.978 175.510 -0.019 0.000 1.144 242 N CA -0.319 52.726 53.050 -0.008 0.000 0.830 242 N CB -0.020 38.461 38.487 -0.011 0.000 1.034 242 N HN 0.445 nan 8.380 nan 0.000 0.484 243 c N -1.158 117.429 118.600 -0.023 0.000 2.349 243 c HA 0.808 5.378 4.570 0.000 0.000 0.361 243 c C 1.275 175.341 174.090 -0.039 0.000 1.189 243 c CA -0.508 55.799 56.329 -0.036 0.000 2.155 243 c CB 1.217 43.704 42.510 -0.038 0.000 2.336 243 c HN 0.452 nan 8.230 nan 0.000 0.540 244 G N -0.807 107.959 108.800 -0.058 0.000 3.008 244 G HA2 0.635 4.596 3.960 0.000 0.000 0.148 244 G HA3 0.635 4.596 3.960 0.000 0.000 0.148 244 G C 0.258 175.076 174.900 -0.136 0.000 1.184 244 G CA 0.630 45.672 45.100 -0.096 0.000 1.087 244 G HN 1.729 nan 8.290 nan 0.000 0.602 245 G N -0.991 107.704 108.800 -0.176 0.000 2.583 245 G HA2 -0.209 3.751 3.960 0.000 0.000 0.292 245 G HA3 -0.209 3.751 3.960 0.000 0.000 0.292 245 G C 1.129 175.831 174.900 -0.329 0.000 1.203 245 G CA 1.699 46.667 45.100 -0.220 0.000 0.987 245 G HN 1.455 nan 8.290 nan 0.000 0.554 246 T N -0.200 114.091 114.554 -0.438 0.000 3.033 246 T HA 0.218 4.568 4.350 0.000 0.000 0.248 246 T C 1.997 176.096 174.700 -1.002 0.000 1.040 246 T CA 1.849 63.478 62.100 -0.785 0.000 1.133 246 T CB 0.016 68.273 68.868 -1.019 0.000 0.895 246 T HN 0.425 nan 8.240 nan 0.000 0.465 247 Y N 1.659 121.691 120.300 -0.447 0.000 2.523 247 Y HA 0.334 4.884 4.550 0.000 0.000 0.279 247 Y C 1.215 177.014 175.900 -0.169 0.000 1.139 247 Y CA -0.401 57.507 58.100 -0.320 0.000 1.296 247 Y CB 0.105 38.464 38.460 -0.168 0.000 1.045 247 Y HN 0.002 nan 8.280 nan 0.000 0.538 248 S N 0.532 116.189 115.700 -0.071 0.000 2.585 248 S HA 0.086 4.557 4.470 0.000 0.000 0.277 248 S C 0.781 175.333 174.600 -0.081 0.000 1.241 248 S CA -0.800 57.368 58.200 -0.053 0.000 1.041 248 S CB 1.599 64.763 63.200 -0.060 0.000 0.987 248 S HN 0.316 nan 8.310 nan 0.000 0.512 249 E N 1.601 121.776 120.200 -0.041 0.000 2.103 249 E HA -0.258 4.092 4.350 0.000 0.000 0.229 249 E C 0.346 176.900 176.600 -0.077 0.000 1.061 249 E CA 1.557 57.934 56.400 -0.037 0.000 0.916 249 E CB -0.030 29.661 29.700 -0.016 0.000 0.806 249 E HN 0.592 nan 8.360 nan 0.000 0.489 250 D N -0.191 120.161 120.400 -0.079 0.000 2.336 250 D HA -0.005 4.635 4.640 0.000 0.000 0.249 250 D C 0.552 176.716 176.300 -0.227 0.000 1.213 250 D CA 0.107 54.039 54.000 -0.112 0.000 0.870 250 D CB 0.697 41.478 40.800 -0.031 0.000 1.076 250 D HN 0.094 nan 8.370 nan 0.000 0.483 251 R N 3.536 123.753 120.500 -0.472 0.000 2.276 251 R HA -0.028 4.312 4.340 0.000 0.000 0.203 251 R C 0.139 176.073 176.300 -0.610 0.000 1.017 251 R CA 0.535 56.270 56.100 -0.608 0.000 1.010 251 R CB -0.038 29.803 30.300 -0.764 0.000 0.900 251 R HN 0.360 nan 8.270 nan 0.000 0.469 252 F N -0.353 119.581 119.950 -0.028 0.000 2.963 252 F HA 0.419 4.946 4.527 0.000 0.000 0.321 252 F C 0.970 176.755 175.800 -0.026 0.000 1.234 252 F CA -0.469 57.516 58.000 -0.025 0.000 1.296 252 F CB 1.198 40.184 39.000 -0.023 0.000 0.981 252 F HN 0.017 nan 8.300 nan 0.000 0.507 253 A N -0.113 122.737 122.820 0.051 0.000 2.431 253 A HA 0.496 4.817 4.320 0.000 0.000 0.239 253 A C 1.480 179.074 177.584 0.017 0.000 1.230 253 A CA 0.165 52.223 52.037 0.034 0.000 0.928 253 A CB -0.425 18.580 19.000 0.008 0.000 1.006 253 A HN 0.426 nan 8.150 nan 0.000 0.520 254 G N -0.226 108.582 108.800 0.014 0.000 2.647 254 G HA2 0.276 4.237 3.960 0.000 0.000 0.271 254 G HA3 0.276 4.237 3.960 0.000 0.000 0.271 254 G C 0.474 175.387 174.900 0.021 0.000 1.300 254 G CA -0.220 44.889 45.100 0.015 0.000 0.997 254 G HN 0.280 nan 8.290 nan 0.000 0.533 255 K N -1.540 118.873 120.400 0.023 0.000 2.358 255 K HA 0.224 4.544 4.320 0.000 0.000 0.197 255 K C -0.050 176.541 176.600 -0.015 0.000 1.025 255 K CA -0.261 56.012 56.287 -0.023 0.000 1.104 255 K CB 0.297 32.737 32.500 -0.099 0.000 0.855 255 K HN 0.340 nan 8.250 nan 0.000 0.531 256 c N 0.573 119.192 118.600 0.031 0.000 2.401 256 c HA 0.309 4.879 4.570 0.000 0.000 0.356 256 c C -0.165 173.967 174.090 0.070 0.000 1.192 256 c CA -1.218 55.139 56.329 0.046 0.000 2.028 256 c CB 1.188 43.732 42.510 0.056 0.000 2.344 256 c HN 0.304 nan 8.230 nan 0.000 0.525 257 D N 0.528 120.993 120.400 0.109 0.000 2.396 257 D HA 0.423 5.063 4.640 0.000 0.000 0.225 257 D C 0.559 177.029 176.300 0.282 0.000 1.121 257 D CA -0.187 53.919 54.000 0.177 0.000 0.853 257 D CB 1.258 42.148 40.800 0.150 0.000 1.043 257 D HN 0.640 nan 8.370 nan 0.000 0.500 258 A N 4.105 127.036 122.820 0.184 0.000 2.235 258 A HA -0.089 4.232 4.320 0.000 0.000 0.208 258 A C 1.755 179.491 177.584 0.253 0.000 1.172 258 A CA 0.408 52.507 52.037 0.104 0.000 0.786 258 A CB -0.139 18.818 19.000 -0.072 0.000 0.804 258 A HN 0.511 nan 8.150 nan 0.000 0.479 259 N N -0.498 118.372 118.700 0.283 0.000 2.349 259 N HA 0.243 4.984 4.740 0.000 0.000 0.180 259 N C 1.131 176.635 175.510 -0.010 0.000 1.024 259 N CA 1.447 54.614 53.050 0.196 0.000 0.869 259 N CB -0.034 38.598 38.487 0.241 0.000 1.022 259 N HN 0.588 nan 8.380 nan 0.000 0.433 260 G N -0.131 108.536 108.800 -0.222 0.000 2.697 260 G HA2 -0.282 3.679 3.960 0.000 0.000 0.240 260 G HA3 -0.282 3.679 3.960 0.000 0.000 0.240 260 G C -0.335 174.462 174.900 -0.172 0.000 1.346 260 G CA -0.024 44.806 45.100 -0.449 0.000 0.887 260 G HN 0.607 nan 8.290 nan 0.000 0.569 261 c N 2.292 120.697 118.600 -0.325 0.000 2.787 261 c HA 0.548 5.118 4.570 0.000 0.000 0.265 261 c C 0.332 174.295 174.090 -0.213 0.000 1.190 261 c CA -0.347 55.729 56.329 -0.421 0.000 1.616 261 c CB -1.711 40.252 42.510 -0.913 0.000 1.732 261 c HN 0.859 nan 8.230 nan 0.000 0.433 262 D N 1.587 121.934 120.400 -0.089 0.000 2.389 262 D HA 0.053 4.694 4.640 0.000 0.000 0.247 262 D C -0.873 175.495 176.300 0.113 0.000 1.128 262 D CA 0.013 54.030 54.000 0.028 0.000 0.884 262 D CB 0.819 41.667 40.800 0.081 0.000 1.194 262 D HN 0.592 nan 8.370 nan 0.000 0.441 263 Y N 2.324 122.663 120.300 0.065 0.000 2.686 263 Y HA 0.191 4.741 4.550 0.000 0.000 0.331 263 Y C -0.899 175.063 175.900 0.103 0.000 0.996 263 Y CA -1.099 57.066 58.100 0.107 0.000 1.293 263 Y CB 0.545 39.105 38.460 0.168 0.000 1.092 263 Y HN 0.402 nan 8.280 nan 0.000 0.524 264 N N 7.161 125.708 118.700 -0.256 0.000 2.425 264 N HA 0.335 5.075 4.740 0.000 0.000 0.268 264 N C -2.370 172.807 175.510 -0.554 0.000 0.991 264 N CA -2.651 50.151 53.050 -0.413 0.000 0.931 264 N CB 2.132 40.486 38.487 -0.223 0.000 1.130 264 N HN 0.289 nan 8.380 nan 0.000 0.493 265 P HA -0.058 nan 4.420 nan 0.000 0.236 265 P C 0.858 178.058 177.300 -0.166 0.000 1.177 265 P CA 0.555 63.408 63.100 -0.412 0.000 0.773 265 P CB 0.143 31.726 31.700 -0.195 0.000 0.878 266 Y N 1.673 121.858 120.300 -0.192 0.000 2.130 266 Y HA -0.044 4.506 4.550 0.000 0.000 0.287 266 Y C 2.759 178.642 175.900 -0.029 0.000 1.124 266 Y CA 1.487 59.548 58.100 -0.064 0.000 1.118 266 Y CB -0.563 37.881 38.460 -0.026 0.000 0.994 266 Y HN -0.291 nan 8.280 nan 0.000 0.497 267 R N -0.519 120.111 120.500 0.217 0.000 2.139 267 R HA -0.199 4.142 4.340 0.000 0.000 0.243 267 R C 1.781 178.318 176.300 0.395 0.000 1.145 267 R CA 1.670 57.917 56.100 0.245 0.000 0.976 267 R CB -0.141 30.258 30.300 0.165 0.000 0.866 267 R HN 0.388 nan 8.270 nan 0.000 0.449 268 M N -2.525 117.141 119.600 0.111 0.000 2.435 268 M HA 0.101 4.581 4.480 0.000 0.000 0.265 268 M C 1.468 177.594 176.300 -0.289 0.000 1.104 268 M CA 1.252 56.575 55.300 0.038 0.000 1.140 268 M CB 0.597 32.972 32.600 -0.375 0.000 1.372 268 M HN 0.393 nan 8.290 nan 0.000 0.456 269 G N -0.313 108.273 108.800 -0.356 0.000 3.578 269 G HA2 -0.105 3.856 3.960 0.000 0.000 0.220 269 G HA3 -0.105 3.856 3.960 0.000 0.000 0.220 269 G C -0.052 174.604 174.900 -0.408 0.000 0.933 269 G CA -0.580 44.170 45.100 -0.584 0.000 0.847 269 G HN 0.380 nan 8.290 nan 0.000 0.612 270 N N 1.781 120.309 118.700 -0.287 0.000 3.044 270 N HA 0.309 5.049 4.740 0.000 0.000 0.254 270 N C -2.452 172.953 175.510 -0.176 0.000 1.253 270 N CA -1.055 51.890 53.050 -0.175 0.000 0.944 270 N CB 2.067 40.522 38.487 -0.053 0.000 1.217 270 N HN 0.028 nan 8.380 nan 0.000 0.498 271 P HA -0.009 nan 4.420 nan 0.000 0.236 271 P C -0.011 177.306 177.300 0.027 0.000 1.172 271 P CA 1.019 63.816 63.100 -0.506 0.000 0.759 271 P CB 0.321 31.661 31.700 -0.600 0.000 0.843 272 D N -2.386 118.046 120.400 0.053 0.000 2.538 272 D HA 0.106 4.746 4.640 0.000 0.000 0.231 272 D C 0.606 177.003 176.300 0.161 0.000 1.229 272 D CA -0.213 53.844 54.000 0.095 0.000 0.828 272 D CB 0.102 40.929 40.800 0.045 0.000 1.035 272 D HN 0.158 nan 8.370 nan 0.000 0.495 273 F N 0.754 120.763 119.950 0.099 0.000 2.293 273 F HA 0.166 4.694 4.527 0.000 0.000 0.272 273 F C 0.161 176.068 175.800 0.179 0.000 1.053 273 F CA 0.009 58.092 58.000 0.138 0.000 1.152 273 F CB -0.006 39.111 39.000 0.194 0.000 1.119 273 F HN -0.169 nan 8.300 nan 0.000 0.564 274 Y N 1.543 121.743 120.300 -0.166 0.000 2.334 274 Y HA 0.543 5.094 4.550 0.000 0.000 0.328 274 Y C 0.002 175.845 175.900 -0.095 0.000 1.130 274 Y CA 0.121 58.047 58.100 -0.290 0.000 1.163 274 Y CB 0.867 39.490 38.460 0.271 0.000 1.207 274 Y HN 0.596 nan 8.280 nan 0.000 0.471 275 G N 3.868 112.310 108.800 -0.598 0.000 2.351 275 G HA2 -0.009 3.951 3.960 0.000 0.000 0.353 275 G HA3 -0.009 3.951 3.960 0.000 0.000 0.353 275 G C -1.768 172.877 174.900 -0.424 0.000 1.358 275 G CA -1.406 43.438 45.100 -0.427 0.000 0.995 275 G HN 0.657 nan 8.290 nan 0.000 0.611 276 K N 0.468 120.642 120.400 -0.375 0.000 2.430 276 K HA 0.401 4.722 4.320 0.000 0.000 0.280 276 K C 1.363 177.830 176.600 -0.222 0.000 1.063 276 K CA 1.648 57.751 56.287 -0.306 0.000 1.071 276 K CB 0.505 32.828 32.500 -0.295 0.000 0.899 276 K HN 2.129 nan 8.250 nan 0.000 0.473 277 G N 2.377 111.048 108.800 -0.215 0.000 2.176 277 G HA2 -0.292 3.669 3.960 0.000 0.000 0.253 277 G HA3 -0.292 3.669 3.960 0.000 0.000 0.253 277 G C 0.074 174.881 174.900 -0.156 0.000 0.979 277 G CA 0.085 45.089 45.100 -0.159 0.000 0.641 277 G HN 0.520 nan 8.290 nan 0.000 0.530 278 K N -0.271 120.005 120.400 -0.207 0.000 2.488 278 K HA 0.522 4.843 4.320 0.000 0.000 0.255 278 K C 1.847 178.314 176.600 -0.222 0.000 1.036 278 K CA -0.009 56.166 56.287 -0.187 0.000 0.990 278 K CB -0.062 32.316 32.500 -0.204 0.000 1.304 278 K HN 0.022 nan 8.250 nan 0.000 0.505 279 T N 0.823 115.264 114.554 -0.189 0.000 2.620 279 T HA -0.179 4.171 4.350 0.000 0.000 0.267 279 T C 0.791 175.283 174.700 -0.347 0.000 1.044 279 T CA 1.194 63.192 62.100 -0.170 0.000 1.161 279 T CB -0.086 68.782 68.868 -0.001 0.000 0.862 279 T HN 0.231 nan 8.240 nan 0.000 0.438 280 L N 2.457 123.274 121.223 -0.677 0.000 2.265 280 L HA 0.335 4.675 4.340 0.000 0.000 0.289 280 L C -0.807 175.612 176.870 -0.752 0.000 1.033 280 L CA -0.252 54.076 54.840 -0.852 0.000 0.814 280 L CB 1.006 42.274 42.059 -1.318 0.000 1.203 280 L HN 0.099 nan 8.230 nan 0.000 0.423 281 D N 3.001 123.047 120.400 -0.590 0.000 2.380 281 D HA 0.100 4.741 4.640 0.000 0.000 0.230 281 D C 1.240 177.258 176.300 -0.469 0.000 1.154 281 D CA -0.051 53.680 54.000 -0.448 0.000 0.859 281 D CB 1.457 42.095 40.800 -0.271 0.000 1.045 281 D HN 0.646 nan 8.370 nan 0.000 0.495 282 T N -0.911 113.314 114.554 -0.548 0.000 3.160 282 T HA -0.112 4.238 4.350 0.000 0.000 0.257 282 T C 1.501 176.094 174.700 -0.180 0.000 1.147 282 T CA 0.452 62.308 62.100 -0.407 0.000 1.064 282 T CB 0.003 68.509 68.868 -0.603 0.000 0.949 282 T HN 0.219 nan 8.240 nan 0.000 0.526 283 S N -0.052 115.532 115.700 -0.192 0.000 2.605 283 S HA 0.310 4.780 4.470 0.000 0.000 0.217 283 S C 0.550 175.093 174.600 -0.094 0.000 0.958 283 S CA -0.843 57.271 58.200 -0.144 0.000 0.919 283 S CB -0.144 62.964 63.200 -0.153 0.000 0.780 283 S HN 0.456 nan 8.310 nan 0.000 0.507 284 R N 1.029 121.497 120.500 -0.054 0.000 2.533 284 R HA 0.355 4.695 4.340 0.000 0.000 0.288 284 R C -1.047 175.308 176.300 0.092 0.000 1.039 284 R CA -0.645 55.445 56.100 -0.017 0.000 0.909 284 R CB 1.547 31.819 30.300 -0.047 0.000 1.195 284 R HN 0.249 nan 8.270 nan 0.000 0.438 285 K N 2.740 123.144 120.400 0.007 0.000 2.580 285 K HA -0.032 4.289 4.320 0.000 0.000 0.278 285 K C -0.770 175.861 176.600 0.052 0.000 0.960 285 K CA 1.007 57.252 56.287 -0.070 0.000 0.988 285 K CB 0.310 32.758 32.500 -0.086 0.000 0.887 285 K HN 0.392 nan 8.250 nan 0.000 0.509 286 F N -2.136 117.747 119.950 -0.111 0.000 3.052 286 F HA 0.411 4.938 4.527 0.000 0.000 0.323 286 F C -1.223 174.492 175.800 -0.143 0.000 1.178 286 F CA -1.225 56.691 58.000 -0.140 0.000 0.892 286 F CB 1.252 40.120 39.000 -0.222 0.000 1.416 286 F HN 0.236 nan 8.300 nan 0.000 0.488 287 T N 1.533 116.136 114.554 0.081 0.000 2.792 287 T HA 0.598 4.948 4.350 0.000 0.000 0.280 287 T C -1.204 173.381 174.700 -0.192 0.000 0.990 287 T CA -0.572 61.425 62.100 -0.172 0.000 0.960 287 T CB 1.642 70.337 68.868 -0.289 0.000 0.939 287 T HN 0.572 nan 8.240 nan 0.000 0.439 288 V N 4.838 124.346 119.914 -0.676 0.000 2.311 288 V HA 0.348 4.468 4.120 0.000 0.000 0.275 288 V C -0.096 175.433 176.094 -0.941 0.000 1.022 288 V CA -0.602 61.163 62.300 -0.892 0.000 0.830 288 V CB 1.154 32.170 31.823 -1.344 0.000 1.012 288 V HN 0.736 nan 8.190 nan 0.000 0.452 289 V N 4.166 123.577 119.914 -0.840 0.000 2.427 289 V HA 0.632 4.752 4.120 0.000 0.000 0.286 289 V C 0.166 175.876 176.094 -0.639 0.000 1.034 289 V CA -0.225 61.614 62.300 -0.767 0.000 0.893 289 V CB 1.602 32.712 31.823 -1.188 0.000 0.982 289 V HN 0.820 nan 8.190 nan 0.000 0.452 290 S N 4.558 119.996 115.700 -0.435 0.000 2.614 290 S HA 0.689 5.159 4.470 0.000 0.000 0.288 290 S C -0.568 173.642 174.600 -0.651 0.000 1.137 290 S CA -0.936 57.000 58.200 -0.439 0.000 0.992 290 S CB 1.760 64.797 63.200 -0.272 0.000 1.026 290 S HN 0.757 nan 8.310 nan 0.000 0.486 291 R N 1.333 121.451 120.500 -0.636 0.000 2.711 291 R HA 0.689 5.029 4.340 0.000 0.000 0.284 291 R C -1.429 174.489 176.300 -0.637 0.000 0.968 291 R CA -0.633 55.038 56.100 -0.715 0.000 0.924 291 R CB 1.332 31.481 30.300 -0.252 0.000 1.162 291 R HN 0.548 nan 8.270 nan 0.000 0.465 292 F N 1.083 121.130 119.950 0.162 0.000 2.507 292 F HA 0.427 4.954 4.527 0.000 0.000 0.328 292 F C 0.205 176.096 175.800 0.151 0.000 1.136 292 F CA -0.832 57.286 58.000 0.197 0.000 0.930 292 F CB 1.616 40.740 39.000 0.207 0.000 1.166 292 F HN 0.422 nan 8.300 nan 0.000 0.436 293 E N 0.439 120.819 120.200 0.300 0.000 2.456 293 E HA 0.333 4.683 4.350 0.000 0.000 0.276 293 E C -1.437 175.298 176.600 0.224 0.000 0.981 293 E CA -1.353 55.172 56.400 0.210 0.000 0.814 293 E CB 1.601 31.378 29.700 0.129 0.000 1.382 293 E HN 0.509 nan 8.360 nan 0.000 0.459 294 E N 0.829 121.128 120.200 0.164 0.000 2.493 294 E HA -0.045 4.306 4.350 0.000 0.000 0.255 294 E C -0.748 175.919 176.600 0.111 0.000 0.999 294 E CA 0.293 56.789 56.400 0.160 0.000 0.934 294 E CB -0.084 29.677 29.700 0.101 0.000 0.940 294 E HN 0.387 nan 8.360 nan 0.000 0.473 295 N N 3.609 122.392 118.700 0.138 0.000 2.705 295 N HA -0.242 4.499 4.740 0.000 0.000 0.255 295 N C -1.276 174.036 175.510 -0.330 0.000 1.008 295 N CA 1.328 54.153 53.050 -0.376 0.000 0.742 295 N CB -0.621 37.686 38.487 -0.301 0.000 0.906 295 N HN 0.497 nan 8.380 nan 0.000 0.541 296 K N 0.433 120.816 120.400 -0.028 0.000 2.301 296 K HA 0.051 4.372 4.320 0.000 0.000 0.365 296 K C -1.898 174.846 176.600 0.241 0.000 1.459 296 K CA -0.534 55.786 56.287 0.054 0.000 1.166 296 K CB 0.120 32.625 32.500 0.008 0.000 1.406 296 K HN -0.056 nan 8.250 nan 0.000 0.475 297 L N 3.635 125.064 121.223 0.342 0.000 2.265 297 L HA 0.486 4.826 4.340 0.000 0.000 0.289 297 L C 0.421 177.540 176.870 0.415 0.000 1.033 297 L CA -0.266 54.854 54.840 0.467 0.000 0.814 297 L CB 0.850 43.245 42.059 0.560 0.000 1.203 297 L HN 0.660 nan 8.230 nan 0.000 0.423 298 S N 3.085 118.954 115.700 0.282 0.000 2.759 298 S HA 0.861 5.331 4.470 0.000 0.000 0.310 298 S C -0.682 173.917 174.600 -0.002 0.000 1.123 298 S CA -0.822 57.463 58.200 0.143 0.000 0.959 298 S CB 2.840 66.074 63.200 0.057 0.000 1.172 298 S HN 0.541 nan 8.310 nan 0.000 0.539 299 Q N 0.052 119.802 119.800 -0.084 0.000 2.430 299 Q HA 0.393 4.734 4.340 0.000 0.000 0.253 299 Q C -2.226 173.623 176.000 -0.252 0.000 0.945 299 Q CA -0.617 55.010 55.803 -0.294 0.000 0.964 299 Q CB 1.352 29.812 28.738 -0.463 0.000 1.460 299 Q HN 0.899 nan 8.270 nan 0.000 0.428 300 Y N 1.145 121.230 120.300 -0.358 0.000 2.686 300 Y HA 0.823 5.373 4.550 0.000 0.000 0.330 300 Y C -1.451 174.147 175.900 -0.503 0.000 1.082 300 Y CA -1.179 56.697 58.100 -0.373 0.000 1.158 300 Y CB 1.167 39.503 38.460 -0.207 0.000 1.333 300 Y HN 0.408 nan 8.280 nan 0.000 0.519 301 F N 0.537 120.578 119.950 0.152 0.000 2.523 301 F HA 0.682 5.209 4.527 0.000 0.000 0.329 301 F C -0.646 175.207 175.800 0.088 0.000 1.061 301 F CA -1.007 57.007 58.000 0.023 0.000 0.967 301 F CB 1.935 40.961 39.000 0.043 0.000 1.218 301 F HN 0.255 nan 8.300 nan 0.000 0.480 302 I N 1.788 122.478 120.570 0.199 0.000 2.478 302 I HA 0.299 4.469 4.170 0.000 0.000 0.287 302 I C -1.082 175.069 176.117 0.056 0.000 1.042 302 I CA -0.216 61.126 61.300 0.069 0.000 1.067 302 I CB 1.942 39.902 38.000 -0.067 0.000 1.233 302 I HN 0.536 nan 8.210 nan 0.000 0.431 303 Q N 5.169 124.987 119.800 0.031 0.000 2.309 303 Q HA 0.281 4.621 4.340 0.000 0.000 0.273 303 Q C -1.075 174.927 176.000 0.003 0.000 1.040 303 Q CA -0.491 55.321 55.803 0.015 0.000 0.834 303 Q CB 1.665 30.383 28.738 -0.034 0.000 1.345 303 Q HN 0.610 nan 8.270 nan 0.000 0.414 304 D N 2.364 122.770 120.400 0.009 0.000 3.012 304 D HA -0.191 4.449 4.640 0.000 0.000 0.222 304 D C 0.478 176.795 176.300 0.029 0.000 1.167 304 D CA 1.805 55.810 54.000 0.009 0.000 0.854 304 D CB -1.215 39.581 40.800 -0.008 0.000 1.107 304 D HN 1.102 nan 8.370 nan 0.000 0.421 305 G N -0.335 108.494 108.800 0.049 0.000 2.160 305 G HA2 -0.353 3.607 3.960 0.000 0.000 0.251 305 G HA3 -0.353 3.607 3.960 0.000 0.000 0.251 305 G C 0.169 175.129 174.900 0.101 0.000 1.008 305 G CA 0.544 45.697 45.100 0.088 0.000 0.724 305 G HN 0.412 nan 8.290 nan 0.000 0.514 306 R N -0.159 120.371 120.500 0.050 0.000 2.621 306 R HA 0.400 4.740 4.340 0.000 0.000 0.292 306 R C 0.047 176.301 176.300 -0.077 0.000 0.969 306 R CA -0.878 55.223 56.100 0.002 0.000 0.887 306 R CB 1.561 31.857 30.300 -0.005 0.000 1.180 306 R HN 0.262 nan 8.270 nan 0.000 0.450 307 K N 2.990 123.243 120.400 -0.245 0.000 2.237 307 K HA 0.304 4.625 4.320 0.000 0.000 0.270 307 K C -0.529 175.986 176.600 -0.143 0.000 1.015 307 K CA 0.015 56.072 56.287 -0.382 0.000 0.949 307 K CB 0.593 32.552 32.500 -0.903 0.000 0.976 307 K HN 0.484 nan 8.250 nan 0.000 0.472 308 I N 4.060 124.636 120.570 0.010 0.000 2.503 308 I HA 0.123 4.294 4.170 0.000 0.000 0.282 308 I C -0.640 175.637 176.117 0.266 0.000 1.059 308 I CA -0.572 60.834 61.300 0.178 0.000 1.081 308 I CB 1.916 40.075 38.000 0.265 0.000 1.210 308 I HN 0.659 nan 8.210 nan 0.000 0.450 309 E N 5.966 126.252 120.200 0.144 0.000 2.312 309 E HA 0.537 4.888 4.350 0.000 0.000 0.259 309 E C -0.668 175.981 176.600 0.081 0.000 1.122 309 E CA -0.746 55.705 56.400 0.084 0.000 0.922 309 E CB 1.615 31.305 29.700 -0.017 0.000 1.109 309 E HN 0.413 nan 8.360 nan 0.000 0.442 310 I N 1.952 122.513 120.570 -0.014 0.000 2.331 310 I HA 0.280 4.450 4.170 0.000 0.000 0.292 310 I C -2.105 173.937 176.117 -0.126 0.000 0.998 310 I CA -2.546 58.670 61.300 -0.140 0.000 1.267 310 I CB 0.614 38.659 38.000 0.075 0.000 1.386 310 I HN 0.192 nan 8.210 nan 0.000 0.476 311 P HA 0.169 nan 4.420 nan 0.000 0.269 311 P C -2.524 174.791 177.300 0.024 0.000 1.215 311 P CA -1.093 61.940 63.100 -0.112 0.000 0.780 311 P CB -0.180 31.426 31.700 -0.158 0.000 0.898 312 P HA 0.313 nan 4.420 nan 0.000 0.276 312 P C -2.648 174.688 177.300 0.059 0.000 1.261 312 P CA -2.041 61.102 63.100 0.072 0.000 0.800 312 P CB -0.826 30.879 31.700 0.009 0.000 1.066 313 P HA 0.082 nan 4.420 nan 0.000 0.271 313 P C 0.949 178.177 177.300 -0.120 0.000 1.218 313 P CA 0.267 63.356 63.100 -0.019 0.000 0.780 313 P CB -0.056 31.715 31.700 0.118 0.000 0.901 314 T N -2.847 111.500 114.554 -0.344 0.000 3.081 314 T HA 0.053 4.403 4.350 0.000 0.000 0.250 314 T C 0.144 174.742 174.700 -0.170 0.000 1.100 314 T CA -0.246 61.672 62.100 -0.303 0.000 1.038 314 T CB -0.599 68.013 68.868 -0.427 0.000 0.962 314 T HN 0.327 nan 8.240 nan 0.000 0.516 315 W N 2.992 124.292 121.300 0.002 0.000 2.565 315 W HA 0.414 5.074 4.660 0.000 0.000 0.325 315 W C 0.415 176.928 176.519 -0.010 0.000 1.408 315 W CA -1.177 56.171 57.345 0.005 0.000 1.350 315 W CB 0.229 29.693 29.460 0.007 0.000 1.426 315 W HN 0.010 nan 8.180 nan 0.000 0.538 316 E N 2.273 122.631 120.200 0.263 0.000 2.606 316 E HA 0.150 4.500 4.350 0.000 0.000 0.248 316 E C 0.866 177.527 176.600 0.102 0.000 1.005 316 E CA 1.236 57.719 56.400 0.139 0.000 0.946 316 E CB 0.086 29.856 29.700 0.116 0.000 0.928 316 E HN 0.642 nan 8.360 nan 0.000 0.494 317 G N 4.239 113.079 108.800 0.067 0.000 2.270 317 G HA2 -0.170 3.790 3.960 0.000 0.000 0.224 317 G HA3 -0.170 3.790 3.960 0.000 0.000 0.224 317 G C -0.209 174.709 174.900 0.031 0.000 1.079 317 G CA -0.008 45.115 45.100 0.039 0.000 0.807 317 G HN 0.338 nan 8.290 nan 0.000 0.492 318 M N -0.526 119.099 119.600 0.042 0.000 2.518 318 M HA 0.382 4.863 4.480 0.000 0.000 0.300 318 M C -2.374 173.940 176.300 0.023 0.000 1.175 318 M CA -1.844 53.476 55.300 0.034 0.000 0.890 318 M CB 1.537 34.182 32.600 0.075 0.000 1.710 318 M HN -0.056 nan 8.290 nan 0.000 0.453 319 P HA -0.003 nan 4.420 nan 0.000 0.264 319 P C -0.195 177.107 177.300 0.003 0.000 1.179 319 P CA 0.366 63.465 63.100 -0.002 0.000 0.763 319 P CB 0.295 31.985 31.700 -0.016 0.000 0.806 320 N N 0.800 119.496 118.700 -0.007 0.000 2.843 320 N HA 0.128 4.868 4.740 0.000 0.000 0.284 320 N C -0.696 174.802 175.510 -0.019 0.000 1.274 320 N CA -0.163 52.882 53.050 -0.008 0.000 1.045 320 N CB -0.078 38.402 38.487 -0.010 0.000 1.370 320 N HN 0.305 nan 8.380 nan 0.000 0.525 321 S N -0.811 114.873 115.700 -0.027 0.000 2.536 321 S HA 0.154 4.624 4.470 0.000 0.000 0.271 321 S C 0.582 175.110 174.600 -0.120 0.000 1.134 321 S CA -0.703 57.461 58.200 -0.061 0.000 0.897 321 S CB 1.433 64.592 63.200 -0.067 0.000 1.094 321 S HN 0.213 nan 8.310 nan 0.000 0.473 322 S N 1.842 117.426 115.700 -0.194 0.000 2.671 322 S HA 0.240 4.710 4.470 0.000 0.000 0.220 322 S C 0.004 174.178 174.600 -0.710 0.000 0.951 322 S CA -0.360 57.516 58.200 -0.540 0.000 0.932 322 S CB -0.610 62.420 63.200 -0.283 0.000 0.777 322 S HN 0.762 nan 8.310 nan 0.000 0.508 323 E N 0.967 120.967 120.200 -0.334 0.000 2.249 323 E HA 0.388 4.739 4.350 0.000 0.000 0.280 323 E C -0.849 175.684 176.600 -0.112 0.000 1.016 323 E CA -0.516 55.788 56.400 -0.160 0.000 0.830 323 E CB 1.182 30.840 29.700 -0.069 0.000 1.081 323 E HN 0.350 nan 8.360 nan 0.000 0.395 324 I N 3.672 124.257 120.570 0.025 0.000 2.329 324 I HA 0.049 4.219 4.170 0.000 0.000 0.295 324 I C 0.077 176.285 176.117 0.152 0.000 1.109 324 I CA 0.298 61.657 61.300 0.099 0.000 1.297 324 I CB -0.034 38.033 38.000 0.112 0.000 1.433 324 I HN 0.547 nan 8.210 nan 0.000 0.509 325 T N 2.743 117.282 114.554 -0.025 0.000 2.887 325 T HA 0.430 4.781 4.350 0.000 0.000 0.292 325 T C -2.199 172.299 174.700 -0.337 0.000 1.087 325 T CA -1.974 59.900 62.100 -0.377 0.000 1.009 325 T CB 1.771 70.493 68.868 -0.244 0.000 1.203 325 T HN 0.044 nan 8.240 nan 0.000 0.518 326 P HA -0.089 nan 4.420 nan 0.000 0.217 326 P C 1.041 178.334 177.300 -0.011 0.000 1.148 326 P CA 1.153 64.197 63.100 -0.095 0.000 0.828 326 P CB 0.072 31.700 31.700 -0.120 0.000 0.783 327 E N -0.551 119.610 120.200 -0.065 0.000 2.031 327 E HA -0.143 4.207 4.350 0.000 0.000 0.193 327 E C 2.017 178.608 176.600 -0.015 0.000 0.994 327 E CA 0.804 57.186 56.400 -0.029 0.000 0.800 327 E CB -1.238 28.436 29.700 -0.043 0.000 0.752 327 E HN 0.136 nan 8.360 nan 0.000 0.447 328 L N 0.466 121.673 121.223 -0.027 0.000 1.970 328 L HA -0.189 4.152 4.340 0.000 0.000 0.212 328 L C 1.505 178.355 176.870 -0.034 0.000 1.071 328 L CA 1.772 56.596 54.840 -0.026 0.000 0.751 328 L CB -0.356 41.695 42.059 -0.014 0.000 0.889 328 L HN 0.311 nan 8.230 nan 0.000 0.432 329 c N 0.032 118.634 118.600 0.004 0.000 2.525 329 c HA 0.027 4.597 4.570 0.000 0.000 0.279 329 c C 2.654 176.826 174.090 0.135 0.000 1.437 329 c CA 0.484 56.803 56.329 -0.016 0.000 1.704 329 c CB -1.795 40.620 42.510 -0.159 0.000 1.672 329 c HN 0.690 nan 8.230 nan 0.000 0.582 330 S N 1.435 117.202 115.700 0.111 0.000 2.431 330 S HA -0.100 4.370 4.470 0.000 0.000 0.210 330 S C 1.775 176.433 174.600 0.095 0.000 1.013 330 S CA 1.306 59.583 58.200 0.128 0.000 0.920 330 S CB -1.299 61.953 63.200 0.086 0.000 0.882 330 S HN 0.569 nan 8.310 nan 0.000 0.567 331 T N 0.701 115.267 114.554 0.019 0.000 2.977 331 T HA 0.087 4.437 4.350 0.000 0.000 0.271 331 T C 1.674 176.298 174.700 -0.127 0.000 1.105 331 T CA 0.825 62.909 62.100 -0.026 0.000 1.116 331 T CB -0.675 68.172 68.868 -0.035 0.000 0.878 331 T HN 0.178 nan 8.240 nan 0.000 0.509 332 M N 0.123 119.596 119.600 -0.211 0.000 2.435 332 M HA 0.054 4.534 4.480 0.000 0.000 0.262 332 M C 0.351 176.147 176.300 -0.839 0.000 1.065 332 M CA 1.363 56.311 55.300 -0.585 0.000 1.076 332 M CB -0.349 31.897 32.600 -0.591 0.000 1.403 332 M HN 0.357 nan 8.290 nan 0.000 0.454 333 F N -1.807 118.059 119.950 -0.140 0.000 2.735 333 F HA 0.152 4.679 4.527 0.000 0.000 0.308 333 F C 0.961 176.729 175.800 -0.054 0.000 1.112 333 F CA -0.417 57.542 58.000 -0.068 0.000 1.235 333 F CB 0.175 39.154 39.000 -0.036 0.000 1.027 333 F HN -0.052 nan 8.300 nan 0.000 0.528 334 D N -0.304 120.102 120.400 0.010 0.000 2.354 334 D HA 0.061 4.701 4.640 0.000 0.000 0.209 334 D C 1.954 178.228 176.300 -0.043 0.000 1.015 334 D CA 0.843 54.842 54.000 -0.002 0.000 0.867 334 D CB 0.687 41.482 40.800 -0.010 0.000 0.933 334 D HN 0.232 nan 8.370 nan 0.000 0.520 335 V N -2.082 117.766 119.914 -0.110 0.000 3.141 335 V HA 0.134 4.254 4.120 0.000 0.000 0.225 335 V C 1.684 177.780 176.094 0.004 0.000 1.352 335 V CA -0.125 62.099 62.300 -0.127 0.000 1.316 335 V CB -0.285 31.382 31.823 -0.260 0.000 1.126 335 V HN -0.125 nan 8.190 nan 0.000 0.493 336 F N 1.379 121.155 119.950 -0.290 0.000 2.456 336 F HA 0.260 4.787 4.527 0.000 0.000 0.298 336 F C 1.507 177.230 175.800 -0.128 0.000 1.104 336 F CA 0.715 58.551 58.000 -0.273 0.000 1.435 336 F CB -1.169 37.629 39.000 -0.337 0.000 1.078 336 F HN 0.430 nan 8.300 nan 0.000 0.546 337 N N 0.948 119.738 118.700 0.150 0.000 2.740 337 N HA -0.190 4.551 4.740 0.000 0.000 0.248 337 N C -1.414 174.205 175.510 0.181 0.000 1.062 337 N CA 0.592 53.725 53.050 0.139 0.000 0.704 337 N CB -0.937 37.584 38.487 0.057 0.000 0.968 337 N HN 0.099 nan 8.380 nan 0.000 0.547 338 D N 0.007 120.617 120.400 0.351 0.000 2.229 338 D HA 0.171 4.811 4.640 0.000 0.000 0.249 338 D C 0.643 177.104 176.300 0.269 0.000 1.027 338 D CA -0.481 53.737 54.000 0.364 0.000 0.923 338 D CB 0.823 41.916 40.800 0.488 0.000 1.174 338 D HN 0.220 nan 8.370 nan 0.000 0.443 339 R N 1.258 121.772 120.500 0.023 0.000 2.502 339 R HA -0.057 4.283 4.340 0.000 0.000 0.292 339 R C -0.047 175.987 176.300 -0.444 0.000 0.998 339 R CA 0.130 56.077 56.100 -0.255 0.000 1.056 339 R CB -0.026 29.972 30.300 -0.502 0.000 0.939 339 R HN 0.429 nan 8.270 nan 0.000 0.411 340 N N 3.894 122.213 118.700 -0.636 0.000 3.124 340 N HA -0.002 4.739 4.740 0.000 0.000 0.284 340 N C 0.795 176.008 175.510 -0.496 0.000 1.209 340 N CA -0.506 51.946 53.050 -0.997 0.000 1.149 340 N CB 0.337 38.269 38.487 -0.926 0.000 1.434 340 N HN 0.442 nan 8.380 nan 0.000 0.529 341 R N 0.894 121.189 120.500 -0.341 0.000 2.081 341 R HA -0.171 4.169 4.340 0.000 0.000 0.235 341 R C 1.562 177.824 176.300 -0.062 0.000 1.131 341 R CA 1.106 57.110 56.100 -0.159 0.000 0.960 341 R CB -0.750 29.539 30.300 -0.017 0.000 0.856 341 R HN 0.554 nan 8.270 nan 0.000 0.436 342 F N 1.952 121.799 119.950 -0.172 0.000 2.115 342 F HA -0.290 4.237 4.527 0.000 0.000 0.300 342 F C 2.395 178.131 175.800 -0.107 0.000 1.092 342 F CA 2.147 60.080 58.000 -0.111 0.000 1.245 342 F CB -0.127 38.839 39.000 -0.057 0.000 0.995 342 F HN 0.155 nan 8.300 nan 0.000 0.481 343 E N 0.050 120.282 120.200 0.054 0.000 2.051 343 E HA -0.249 4.102 4.350 0.000 0.000 0.192 343 E C 2.098 178.638 176.600 -0.100 0.000 0.991 343 E CA 1.705 58.090 56.400 -0.025 0.000 0.799 343 E CB -0.194 29.474 29.700 -0.053 0.000 0.748 343 E HN 0.591 nan 8.360 nan 0.000 0.449 344 E N -0.218 119.912 120.200 -0.118 0.000 2.077 344 E HA -0.178 4.173 4.350 0.000 0.000 0.193 344 E C 2.120 178.658 176.600 -0.105 0.000 0.989 344 E CA 1.529 57.863 56.400 -0.110 0.000 0.800 344 E CB 0.016 29.644 29.700 -0.120 0.000 0.746 344 E HN 0.347 nan 8.360 nan 0.000 0.452 345 V N -2.840 117.000 119.914 -0.123 0.000 3.623 345 V HA 0.339 4.459 4.120 0.000 0.000 0.271 345 V C 1.050 177.048 176.094 -0.161 0.000 1.248 345 V CA 1.012 63.237 62.300 -0.124 0.000 1.156 345 V CB 0.385 32.143 31.823 -0.107 0.000 0.870 345 V HN 0.296 nan 8.190 nan 0.000 0.453 346 G N -2.263 106.420 108.800 -0.194 0.000 3.288 346 G HA2 0.392 4.352 3.960 0.000 0.000 0.219 346 G HA3 0.392 4.352 3.960 0.000 0.000 0.219 346 G C 1.011 175.770 174.900 -0.234 0.000 0.944 346 G CA 0.323 45.312 45.100 -0.186 0.000 0.854 346 G HN 1.785 nan 8.290 nan 0.000 0.632 347 G N -0.175 108.422 108.800 -0.338 0.000 2.528 347 G HA2 -0.155 3.805 3.960 0.000 0.000 0.262 347 G HA3 -0.155 3.805 3.960 0.000 0.000 0.262 347 G C 0.667 175.263 174.900 -0.507 0.000 1.200 347 G CA 0.574 45.500 45.100 -0.290 0.000 0.951 347 G HN 0.989 nan 8.290 nan 0.000 0.566 348 F N 0.950 120.846 119.950 -0.090 0.000 2.473 348 F HA 0.272 4.799 4.527 0.000 0.000 0.294 348 F C 2.545 178.333 175.800 -0.020 0.000 1.103 348 F CA 1.600 59.628 58.000 0.046 0.000 1.442 348 F CB 0.177 39.298 39.000 0.203 0.000 1.097 348 F HN 0.564 nan 8.300 nan 0.000 0.547 349 E N 0.430 120.713 120.200 0.138 0.000 2.015 349 E HA -0.266 4.085 4.350 0.000 0.000 0.191 349 E C 2.122 178.715 176.600 -0.012 0.000 0.991 349 E CA 1.523 57.974 56.400 0.084 0.000 0.802 349 E CB -0.329 29.401 29.700 0.051 0.000 0.759 349 E HN 0.260 nan 8.360 nan 0.000 0.447 350 Q N 0.077 119.818 119.800 -0.097 0.000 2.082 350 Q HA -0.201 4.139 4.340 0.000 0.000 0.211 350 Q C 2.151 178.055 176.000 -0.160 0.000 1.002 350 Q CA 2.025 57.744 55.803 -0.140 0.000 0.868 350 Q CB -0.777 27.840 28.738 -0.202 0.000 0.931 350 Q HN 0.412 nan 8.270 nan 0.000 0.414 351 L N 0.372 121.433 121.223 -0.270 0.000 2.079 351 L HA -0.159 4.181 4.340 0.000 0.000 0.210 351 L C 1.431 178.240 176.870 -0.101 0.000 1.081 351 L CA 2.152 56.836 54.840 -0.260 0.000 0.752 351 L CB -0.799 40.959 42.059 -0.501 0.000 0.896 351 L HN 0.339 nan 8.230 nan 0.000 0.433 352 N N -0.393 118.303 118.700 -0.006 0.000 2.104 352 N HA -0.224 4.517 4.740 0.000 0.000 0.190 352 N C 1.650 177.183 175.510 0.039 0.000 1.024 352 N CA 1.466 54.569 53.050 0.088 0.000 0.853 352 N CB -0.276 38.296 38.487 0.142 0.000 1.008 352 N HN 0.471 nan 8.380 nan 0.000 0.424 353 N N 0.507 119.209 118.700 0.003 0.000 2.166 353 N HA -0.104 4.636 4.740 0.000 0.000 0.186 353 N C 1.584 177.089 175.510 -0.009 0.000 1.019 353 N CA 1.051 54.098 53.050 -0.005 0.000 0.856 353 N CB -0.061 38.411 38.487 -0.026 0.000 0.993 353 N HN 0.253 nan 8.380 nan 0.000 0.426 354 A N 0.829 123.632 122.820 -0.028 0.000 2.014 354 A HA 0.014 4.335 4.320 0.000 0.000 0.218 354 A C 2.150 179.725 177.584 -0.014 0.000 1.163 354 A CA 0.589 52.612 52.037 -0.023 0.000 0.652 354 A CB -0.370 18.606 19.000 -0.041 0.000 0.808 354 A HN 0.188 nan 8.150 nan 0.000 0.449 355 L N -0.569 120.653 121.223 -0.001 0.000 2.465 355 L HA -0.040 4.300 4.340 0.000 0.000 0.224 355 L C 1.440 178.318 176.870 0.014 0.000 1.145 355 L CA 0.564 55.405 54.840 0.002 0.000 0.834 355 L CB -0.169 41.928 42.059 0.064 0.000 0.944 355 L HN 0.343 nan 8.230 nan 0.000 0.451 356 R N -0.475 120.039 120.500 0.023 0.000 2.893 356 R HA 0.326 4.666 4.340 0.000 0.000 0.317 356 R C -0.717 175.594 176.300 0.018 0.000 1.239 356 R CA -0.191 55.927 56.100 0.030 0.000 1.128 356 R CB -0.023 30.299 30.300 0.038 0.000 1.377 356 R HN -0.031 nan 8.270 nan 0.000 0.583 357 V N 1.846 121.764 119.914 0.006 0.000 2.555 357 V HA 0.315 4.435 4.120 0.000 0.000 0.302 357 V C -2.229 173.867 176.094 0.002 0.000 1.038 357 V CA -2.829 59.477 62.300 0.011 0.000 0.887 357 V CB 2.261 34.096 31.823 0.019 0.000 0.991 357 V HN 0.094 nan 8.190 nan 0.000 0.434 358 P HA 0.088 nan 4.420 nan 0.000 0.258 358 P C -0.456 176.850 177.300 0.010 0.000 1.172 358 P CA 0.665 63.770 63.100 0.007 0.000 0.762 358 P CB 0.169 31.878 31.700 0.015 0.000 0.764 359 M N 2.096 121.691 119.600 -0.007 0.000 2.706 359 M HA 0.513 4.994 4.480 0.000 0.000 0.304 359 M C -0.463 175.929 176.300 0.154 0.000 1.217 359 M CA -1.071 54.255 55.300 0.043 0.000 0.922 359 M CB 1.678 34.227 32.600 -0.085 0.000 1.637 359 M HN -0.083 nan 8.290 nan 0.000 0.492 360 V N 2.451 122.497 119.914 0.220 0.000 2.483 360 V HA 0.312 4.432 4.120 0.000 0.000 0.297 360 V C -0.716 175.457 176.094 0.133 0.000 1.027 360 V CA -0.855 61.527 62.300 0.137 0.000 0.855 360 V CB 1.922 33.647 31.823 -0.164 0.000 0.995 360 V HN 0.636 nan 8.190 nan 0.000 0.424 361 L N 7.253 128.535 121.223 0.098 0.000 2.360 361 L HA 0.577 4.917 4.340 0.000 0.000 0.276 361 L C -0.251 176.416 176.870 -0.340 0.000 1.121 361 L CA 0.470 55.101 54.840 -0.348 0.000 0.845 361 L CB 1.113 42.896 42.059 -0.459 0.000 1.143 361 L HN 0.477 nan 8.230 nan 0.000 0.452 362 V N 6.222 125.803 119.914 -0.556 0.000 2.680 362 V HA 0.610 4.730 4.120 0.000 0.000 0.309 362 V C -0.092 175.595 176.094 -0.679 0.000 1.052 362 V CA -0.697 61.246 62.300 -0.595 0.000 0.908 362 V CB 1.844 33.072 31.823 -0.992 0.000 1.001 362 V HN 0.781 nan 8.190 nan 0.000 0.431 363 M N 3.873 123.176 119.600 -0.495 0.000 2.271 363 M HA 0.680 5.161 4.480 0.000 0.000 0.285 363 M C -0.654 175.661 176.300 0.025 0.000 1.059 363 M CA -0.182 54.854 55.300 -0.440 0.000 0.940 363 M CB 2.397 34.597 32.600 -0.668 0.000 1.636 363 M HN 0.896 nan 8.290 nan 0.000 0.460 364 S N 2.485 118.403 115.700 0.363 0.000 2.643 364 S HA 0.879 5.350 4.470 0.000 0.000 0.270 364 S C -1.522 173.437 174.600 0.598 0.000 1.166 364 S CA -0.878 57.593 58.200 0.451 0.000 0.815 364 S CB 2.237 65.714 63.200 0.462 0.000 1.139 364 S HN 0.732 nan 8.310 nan 0.000 0.472 365 I N 2.119 123.018 120.570 0.548 0.000 2.534 365 I HA 0.730 4.901 4.170 0.000 0.000 0.286 365 I C -1.708 174.794 176.117 0.641 0.000 1.094 365 I CA -0.059 61.520 61.300 0.464 0.000 1.055 365 I CB 1.162 39.361 38.000 0.332 0.000 1.225 365 I HN 0.883 nan 8.210 nan 0.000 0.435 366 W N 5.628 127.139 121.300 0.350 0.000 3.042 366 W HA 0.660 5.320 4.660 0.000 0.000 0.342 366 W C -1.998 174.706 176.519 0.309 0.000 1.240 366 W CA -0.933 56.655 57.345 0.404 0.000 1.166 366 W CB 0.662 30.357 29.460 0.392 0.000 1.469 366 W HN 0.515 nan 8.180 nan 0.000 0.579 367 D N -0.294 120.444 120.400 0.562 0.000 2.575 367 D HA 0.229 4.869 4.640 0.000 0.000 0.236 367 D C -1.360 175.204 176.300 0.440 0.000 1.075 367 D CA -0.434 53.744 54.000 0.297 0.000 0.860 367 D CB 2.033 42.987 40.800 0.257 0.000 1.475 367 D HN 0.159 nan 8.370 nan 0.000 0.474 368 D N 0.046 120.630 120.400 0.308 0.000 2.347 368 D HA 0.122 4.763 4.640 0.000 0.000 0.235 368 D C 0.324 176.779 176.300 0.258 0.000 1.149 368 D CA -0.235 54.030 54.000 0.442 0.000 0.850 368 D CB 0.535 41.661 40.800 0.544 0.000 1.061 368 D HN 0.461 nan 8.370 nan 0.000 0.487 369 H N 2.333 121.564 119.070 0.268 0.000 2.545 369 H HA -0.065 4.491 4.556 0.000 0.000 0.282 369 H C 0.713 176.034 175.328 -0.012 0.000 1.020 369 H CA 1.321 57.426 56.048 0.095 0.000 1.243 369 H CB 0.410 30.189 29.762 0.029 0.000 1.377 369 H HN 0.517 nan 8.280 nan 0.000 0.581 370 Y N -1.600 118.829 120.300 0.215 0.000 2.262 370 Y HA 0.167 4.718 4.550 0.000 0.000 0.295 370 Y C 2.150 178.146 175.900 0.160 0.000 1.121 370 Y CA 0.882 59.066 58.100 0.139 0.000 1.144 370 Y CB 0.519 39.006 38.460 0.044 0.000 1.043 370 Y HN 0.155 nan 8.280 nan 0.000 0.528 371 A N -1.008 122.027 122.820 0.360 0.000 2.585 371 A HA 0.222 4.542 4.320 0.000 0.000 0.266 371 A C 0.433 178.101 177.584 0.140 0.000 1.178 371 A CA 0.096 52.312 52.037 0.299 0.000 0.966 371 A CB -0.575 18.647 19.000 0.370 0.000 1.170 371 A HN 0.534 nan 8.150 nan 0.000 0.558 372 N N -1.390 117.365 118.700 0.091 0.000 2.708 372 N HA -0.257 4.484 4.740 0.000 0.000 0.251 372 N C 0.420 175.828 175.510 -0.170 0.000 1.123 372 N CA 0.498 53.532 53.050 -0.028 0.000 0.739 372 N CB -0.751 37.725 38.487 -0.017 0.000 1.113 372 N HN 0.479 nan 8.380 nan 0.000 0.561 373 M N -1.218 118.211 119.600 -0.285 0.000 2.751 373 M HA -0.187 4.293 4.480 0.000 0.000 0.199 373 M C 0.193 176.032 176.300 -0.768 0.000 0.550 373 M CA 0.741 55.608 55.300 -0.722 0.000 0.640 373 M CB -1.530 30.753 32.600 -0.528 0.000 2.351 373 M HN 0.425 nan 8.290 nan 0.000 0.613 374 L N -1.165 119.731 121.223 -0.544 0.000 2.509 374 L HA 0.014 4.354 4.340 0.000 0.000 0.222 374 L C 1.884 178.576 176.870 -0.296 0.000 1.123 374 L CA 0.761 55.427 54.840 -0.291 0.000 0.856 374 L CB -0.452 41.626 42.059 0.031 0.000 0.985 374 L HN 0.753 nan 8.230 nan 0.000 0.456 375 W N -0.519 120.525 121.300 -0.426 0.000 3.047 375 W HA 0.098 4.758 4.660 0.000 0.000 0.250 375 W C 1.363 177.779 176.519 -0.172 0.000 1.314 375 W CA -0.006 57.105 57.345 -0.391 0.000 1.540 375 W CB -0.083 28.981 29.460 -0.660 0.000 1.127 375 W HN 0.174 nan 8.180 nan 0.000 0.679 376 L N 1.559 122.416 121.223 -0.610 0.000 2.717 376 L HA 0.250 4.590 4.340 0.000 0.000 0.239 376 L C 0.811 177.469 176.870 -0.352 0.000 1.086 376 L CA 1.474 56.036 54.840 -0.463 0.000 0.897 376 L CB -0.139 41.395 42.059 -0.876 0.000 1.214 376 L HN -0.161 nan 8.230 nan 0.000 0.508 377 D N -2.049 118.121 120.400 -0.383 0.000 2.520 377 D HA 0.316 4.956 4.640 0.000 0.000 0.223 377 D C 0.584 176.705 176.300 -0.298 0.000 1.186 377 D CA 0.160 53.972 54.000 -0.314 0.000 0.821 377 D CB 0.392 40.998 40.800 -0.323 0.000 1.072 377 D HN 0.140 nan 8.370 nan 0.000 0.518 378 S N -0.939 114.627 115.700 -0.224 0.000 2.973 378 S HA 0.569 5.039 4.470 0.000 0.000 0.317 378 S C -1.561 173.015 174.600 -0.040 0.000 1.196 378 S CA -0.788 57.321 58.200 -0.151 0.000 0.894 378 S CB 0.401 63.519 63.200 -0.138 0.000 1.292 378 S HN -0.009 nan 8.310 nan 0.000 0.614 379 I N 2.298 122.869 120.570 0.003 0.000 2.471 379 I HA 0.399 4.570 4.170 0.000 0.000 0.286 379 I C -0.713 175.490 176.117 0.144 0.000 1.079 379 I CA 0.502 61.833 61.300 0.052 0.000 1.398 379 I CB 0.049 38.064 38.000 0.025 0.000 1.403 379 I HN 0.495 nan 8.210 nan 0.000 0.530 380 Y N 7.540 127.839 120.300 -0.003 0.000 2.442 380 Y HA 0.494 5.044 4.550 0.000 0.000 0.330 380 Y C -2.691 173.218 175.900 0.016 0.000 1.100 380 Y CA -2.088 56.033 58.100 0.036 0.000 1.034 380 Y CB 2.011 40.537 38.460 0.110 0.000 1.285 380 Y HN 0.442 nan 8.280 nan 0.000 0.440 381 P HA 0.219 nan 4.420 nan 0.000 0.273 381 P C -2.349 174.774 177.300 -0.295 0.000 1.250 381 P CA -1.046 61.632 63.100 -0.703 0.000 0.793 381 P CB 0.611 31.995 31.700 -0.526 0.000 1.011 382 P HA 0.000 nan 4.420 nan 0.000 0.251 382 P C 0.662 177.914 177.300 -0.080 0.000 1.223 382 P CA 0.677 63.715 63.100 -0.103 0.000 0.796 382 P CB 0.092 31.753 31.700 -0.065 0.000 1.068 383 E N 1.104 121.245 120.200 -0.098 0.000 2.333 383 E HA -0.194 4.156 4.350 0.000 0.000 0.200 383 E C 1.529 178.098 176.600 -0.051 0.000 1.010 383 E CA 1.143 57.502 56.400 -0.067 0.000 0.841 383 E CB -0.144 29.513 29.700 -0.071 0.000 0.757 383 E HN 0.377 nan 8.360 nan 0.000 0.508 384 K N 0.523 120.891 120.400 -0.054 0.000 2.907 384 K HA -0.061 4.259 4.320 0.000 0.000 0.175 384 K C -0.963 175.618 176.600 -0.033 0.000 1.860 384 K CA 0.732 56.996 56.287 -0.039 0.000 1.404 384 K CB 0.306 32.783 32.500 -0.039 0.000 2.100 384 K HN 0.054 nan 8.250 nan 0.000 0.616 385 E N -0.537 119.639 120.200 -0.041 0.000 7.804 385 E HA -0.175 4.175 4.350 0.000 0.000 0.466 385 E C 0.356 176.947 176.600 -0.015 0.000 0.570 385 E CA 1.233 57.619 56.400 -0.023 0.000 0.997 385 E CB -1.264 28.431 29.700 -0.009 0.000 0.977 385 E HN 0.903 nan 8.360 nan 0.000 0.297 386 G N 2.682 111.482 108.800 -0.001 0.000 2.176 386 G HA2 -0.307 3.653 3.960 0.000 0.000 0.232 386 G HA3 -0.307 3.653 3.960 0.000 0.000 0.232 386 G C 0.017 174.912 174.900 -0.008 0.000 0.986 386 G CA 0.443 45.551 45.100 0.013 0.000 0.643 386 G HN 0.604 nan 8.290 nan 0.000 0.522 387 Q N 0.558 120.323 119.800 -0.057 0.000 2.256 387 Q HA 0.503 4.843 4.340 0.000 0.000 0.257 387 Q C -2.438 173.417 176.000 -0.242 0.000 0.936 387 Q CA -2.095 53.631 55.803 -0.129 0.000 0.903 387 Q CB 1.752 30.406 28.738 -0.139 0.000 1.263 387 Q HN 0.071 nan 8.270 nan 0.000 0.440 388 P HA -0.109 nan 4.420 nan 0.000 0.258 388 P C 0.435 177.204 177.300 -0.886 0.000 1.172 388 P CA 1.445 63.984 63.100 -0.935 0.000 0.762 388 P CB 0.340 31.260 31.700 -1.301 0.000 0.764 389 G N 3.366 111.617 108.800 -0.916 0.000 2.313 389 G HA2 -0.321 3.639 3.960 0.000 0.000 0.215 389 G HA3 -0.321 3.639 3.960 0.000 0.000 0.215 389 G C 1.285 175.868 174.900 -0.528 0.000 1.023 389 G CA 0.464 44.701 45.100 -1.438 0.000 0.626 389 G HN 0.619 nan 8.290 nan 0.000 0.503 390 A N 0.844 123.471 122.820 -0.321 0.000 1.917 390 A HA 0.434 4.754 4.320 0.000 0.000 0.219 390 A C 1.921 179.502 177.584 -0.006 0.000 1.182 390 A CA 2.421 54.385 52.037 -0.122 0.000 0.633 390 A CB -0.700 18.249 19.000 -0.084 0.000 0.819 390 A HN 2.183 nan 8.150 nan 0.000 0.448 391 A N -0.436 122.425 122.820 0.070 0.000 2.350 391 A HA 0.548 4.868 4.320 0.000 0.000 0.293 391 A C 0.853 178.623 177.584 0.310 0.000 1.231 391 A CA -0.281 51.897 52.037 0.234 0.000 0.883 391 A CB -0.034 19.162 19.000 0.327 0.000 1.133 391 A HN 0.540 nan 8.150 nan 0.000 0.533 392 R N 2.275 122.887 120.500 0.188 0.000 2.507 392 R HA 0.383 4.723 4.340 0.000 0.000 0.230 392 R C 0.733 176.857 176.300 -0.294 0.000 0.897 392 R CA 0.505 56.657 56.100 0.086 0.000 1.006 392 R CB 0.975 31.290 30.300 0.025 0.000 1.341 392 R HN 0.762 nan 8.270 nan 0.000 0.604 393 G N -0.254 108.162 108.800 -0.641 0.000 2.646 393 G HA2 0.183 4.143 3.960 0.000 0.000 0.291 393 G HA3 0.183 4.143 3.960 0.000 0.000 0.291 393 G C -1.229 173.231 174.900 -0.733 0.000 1.445 393 G CA -0.546 44.008 45.100 -0.910 0.000 0.814 393 G HN -0.143 nan 8.290 nan 0.000 0.495 394 D N -0.323 119.770 120.400 -0.511 0.000 2.363 394 D HA 0.084 4.724 4.640 0.000 0.000 0.226 394 D C 1.054 177.249 176.300 -0.175 0.000 1.020 394 D CA 0.164 54.062 54.000 -0.170 0.000 0.892 394 D CB -0.071 40.763 40.800 0.058 0.000 0.900 394 D HN 0.345 nan 8.370 nan 0.000 0.531 395 c N 1.609 120.023 118.600 -0.311 0.000 2.676 395 c HA 0.155 4.726 4.570 0.000 0.000 0.416 395 c C -1.877 172.079 174.090 -0.224 0.000 1.299 395 c CA -1.230 54.865 56.329 -0.390 0.000 2.048 395 c CB 0.337 42.569 42.510 -0.464 0.000 2.713 395 c HN 0.195 nan 8.230 nan 0.000 0.624 396 P HA 0.068 nan 4.420 nan 0.000 0.268 396 P C 1.054 178.293 177.300 -0.102 0.000 1.204 396 P CA 0.456 63.486 63.100 -0.116 0.000 0.768 396 P CB 0.465 32.105 31.700 -0.101 0.000 0.842 397 T N -0.067 114.450 114.554 -0.063 0.000 2.602 397 T HA -0.394 3.956 4.350 0.000 0.000 0.264 397 T C 1.256 175.933 174.700 -0.038 0.000 1.085 397 T CA 2.350 64.428 62.100 -0.037 0.000 1.164 397 T CB -1.572 67.284 68.868 -0.020 0.000 0.860 397 T HN 0.330 nan 8.240 nan 0.000 0.442 398 D N 2.088 122.462 120.400 -0.043 0.000 2.412 398 D HA -0.169 4.471 4.640 0.000 0.000 0.191 398 D C 1.493 177.761 176.300 -0.053 0.000 1.019 398 D CA 2.469 56.443 54.000 -0.042 0.000 0.866 398 D CB -0.470 40.301 40.800 -0.049 0.000 0.966 398 D HN 0.829 nan 8.370 nan 0.000 0.459 399 S N -1.764 113.886 115.700 -0.083 0.000 2.572 399 S HA 0.268 4.739 4.470 0.000 0.000 0.262 399 S C 1.443 175.984 174.600 -0.098 0.000 1.375 399 S CA 0.365 58.502 58.200 -0.105 0.000 0.996 399 S CB 1.086 64.183 63.200 -0.171 0.000 0.892 399 S HN 0.820 nan 8.310 nan 0.000 0.562 400 G N -0.661 108.078 108.800 -0.100 0.000 2.225 400 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 400 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 400 G C 0.140 175.000 174.900 -0.066 0.000 0.988 400 G CA -0.053 44.986 45.100 -0.102 0.000 0.625 400 G HN 1.540 nan 8.290 nan 0.000 0.527 401 V N 2.150 122.036 119.914 -0.046 0.000 2.452 401 V HA 0.099 4.219 4.120 0.000 0.000 0.286 401 V C 0.105 176.175 176.094 -0.041 0.000 0.995 401 V CA 0.194 62.472 62.300 -0.037 0.000 1.116 401 V CB 0.641 32.456 31.823 -0.013 0.000 0.954 401 V HN 0.144 nan 8.190 nan 0.000 0.473 402 P HA -0.300 nan 4.420 nan 0.000 0.219 402 P C 1.585 178.884 177.300 -0.002 0.000 1.158 402 P CA 2.377 65.373 63.100 -0.173 0.000 0.895 402 P CB 0.197 31.432 31.700 -0.776 0.000 0.792 403 A N -0.743 122.094 122.820 0.028 0.000 1.969 403 A HA -0.196 4.124 4.320 0.000 0.000 0.218 403 A C 2.162 179.777 177.584 0.051 0.000 1.169 403 A CA 1.399 53.474 52.037 0.063 0.000 0.635 403 A CB -0.930 18.110 19.000 0.066 0.000 0.810 403 A HN 0.192 nan 8.150 nan 0.000 0.445 404 E N -0.078 120.144 120.200 0.036 0.000 2.072 404 E HA -0.119 4.231 4.350 0.000 0.000 0.191 404 E C 2.089 178.722 176.600 0.055 0.000 0.985 404 E CA 1.526 57.942 56.400 0.027 0.000 0.801 404 E CB -0.231 29.471 29.700 0.004 0.000 0.750 404 E HN 0.565 nan 8.360 nan 0.000 0.452 405 V N 0.497 120.470 119.914 0.097 0.000 2.323 405 V HA -0.204 3.916 4.120 0.000 0.000 0.244 405 V C 1.910 178.191 176.094 0.312 0.000 1.041 405 V CA 1.691 64.103 62.300 0.187 0.000 1.025 405 V CB -0.860 31.086 31.823 0.204 0.000 0.656 405 V HN 0.095 nan 8.190 nan 0.000 0.451 406 E N 1.474 121.840 120.200 0.277 0.000 2.130 406 E HA -0.187 4.163 4.350 0.000 0.000 0.196 406 E C 2.193 178.862 176.600 0.115 0.000 0.998 406 E CA 1.640 58.122 56.400 0.136 0.000 0.806 406 E CB -0.434 29.255 29.700 -0.018 0.000 0.738 406 E HN 0.664 nan 8.360 nan 0.000 0.459 407 A N 0.718 123.591 122.820 0.089 0.000 2.123 407 A HA -0.138 4.182 4.320 0.000 0.000 0.214 407 A C 1.964 179.568 177.584 0.034 0.000 1.152 407 A CA 1.109 53.176 52.037 0.050 0.000 0.728 407 A CB -0.158 18.860 19.000 0.030 0.000 0.814 407 A HN 0.337 nan 8.150 nan 0.000 0.464 408 Q N -1.924 117.904 119.800 0.046 0.000 2.205 408 Q HA 0.309 4.649 4.340 0.000 0.000 0.193 408 Q C 0.072 176.050 176.000 -0.037 0.000 0.995 408 Q CA 0.049 55.815 55.803 -0.061 0.000 0.842 408 Q CB -0.172 28.501 28.738 -0.110 0.000 0.941 408 Q HN 0.369 nan 8.270 nan 0.000 0.515 409 F N 3.221 123.235 119.950 0.105 0.000 2.309 409 F HA 0.329 4.856 4.527 0.000 0.000 0.366 409 F C -1.758 174.175 175.800 0.222 0.000 1.104 409 F CA -2.391 55.676 58.000 0.112 0.000 1.179 409 F CB 1.659 40.694 39.000 0.057 0.000 1.437 409 F HN 0.293 nan 8.300 nan 0.000 0.528 410 P HA 0.034 nan 4.420 nan 0.000 0.245 410 P C 0.411 177.878 177.300 0.278 0.000 1.199 410 P CA 0.607 63.904 63.100 0.329 0.000 0.807 410 P CB 0.544 32.355 31.700 0.184 0.000 1.002 411 D N 0.048 120.591 120.400 0.238 0.000 2.339 411 D HA 0.211 4.851 4.640 0.000 0.000 0.217 411 D C 0.847 177.182 176.300 0.059 0.000 1.050 411 D CA -0.064 54.015 54.000 0.131 0.000 0.856 411 D CB -0.335 40.521 40.800 0.093 0.000 0.922 411 D HN 0.069 nan 8.370 nan 0.000 0.518 412 A N 1.096 123.964 122.820 0.080 0.000 2.632 412 A HA 0.215 4.536 4.320 0.000 0.000 0.229 412 A C 0.563 178.152 177.584 0.009 0.000 1.047 412 A CA 0.691 52.708 52.037 -0.033 0.000 0.754 412 A CB 0.011 18.985 19.000 -0.042 0.000 0.969 412 A HN 0.319 nan 8.150 nan 0.000 0.509 413 Q N -1.021 118.725 119.800 -0.090 0.000 2.829 413 Q HA 0.638 4.979 4.340 0.000 0.000 0.296 413 Q C -1.660 174.229 176.000 -0.185 0.000 0.893 413 Q CA -0.882 54.874 55.803 -0.078 0.000 0.772 413 Q CB 1.358 30.064 28.738 -0.054 0.000 1.489 413 Q HN 1.324 nan 8.270 nan 0.000 0.420 414 V N 0.792 120.556 119.914 -0.250 0.000 2.709 414 V HA 0.764 4.884 4.120 0.000 0.000 0.308 414 V C -1.622 174.156 176.094 -0.526 0.000 1.062 414 V CA -0.544 61.467 62.300 -0.482 0.000 0.901 414 V CB 2.079 33.451 31.823 -0.752 0.000 1.003 414 V HN 0.676 nan 8.190 nan 0.000 0.425 415 V N 6.984 126.588 119.914 -0.518 0.000 2.376 415 V HA 0.471 4.591 4.120 0.000 0.000 0.287 415 V C -0.699 175.187 176.094 -0.346 0.000 1.015 415 V CA -0.597 61.489 62.300 -0.356 0.000 0.834 415 V CB 1.466 33.173 31.823 -0.192 0.000 1.001 415 V HN 0.944 nan 8.190 nan 0.000 0.428 416 W N 3.453 124.691 121.300 -0.103 0.000 2.303 416 W HA 0.680 5.341 4.660 0.000 0.000 0.334 416 W C 0.673 177.154 176.519 -0.064 0.000 1.197 416 W CA -0.088 57.192 57.345 -0.108 0.000 1.262 416 W CB 1.430 30.786 29.460 -0.173 0.000 1.153 416 W HN 0.651 nan 8.180 nan 0.000 0.596 417 S N -0.132 115.712 115.700 0.240 0.000 2.703 417 S HA 0.217 4.687 4.470 0.000 0.000 0.273 417 S C -0.370 174.349 174.600 0.198 0.000 1.178 417 S CA -1.163 57.134 58.200 0.161 0.000 0.838 417 S CB 0.792 64.047 63.200 0.092 0.000 1.178 417 S HN 0.588 nan 8.310 nan 0.000 0.494 418 N N 0.643 119.447 118.700 0.174 0.000 2.745 418 N HA -0.174 4.566 4.740 0.000 0.000 0.271 418 N C -0.576 175.091 175.510 0.261 0.000 0.960 418 N CA 0.418 53.587 53.050 0.198 0.000 0.833 418 N CB -1.490 37.110 38.487 0.188 0.000 0.919 418 N HN 0.639 nan 8.380 nan 0.000 0.566 419 I N 0.860 121.600 120.570 0.284 0.000 2.648 419 I HA -0.008 4.163 4.170 0.000 0.000 0.284 419 I C 1.164 177.544 176.117 0.437 0.000 1.153 419 I CA 0.452 61.951 61.300 0.332 0.000 1.426 419 I CB 0.396 38.528 38.000 0.221 0.000 1.381 419 I HN 0.198 nan 8.210 nan 0.000 0.571 420 R N 5.259 126.013 120.500 0.423 0.000 2.744 420 R HA 0.635 4.976 4.340 0.000 0.000 0.279 420 R C -1.548 175.082 176.300 0.550 0.000 0.977 420 R CA -0.756 55.611 56.100 0.445 0.000 0.906 420 R CB 2.536 32.983 30.300 0.243 0.000 1.197 420 R HN 0.473 nan 8.270 nan 0.000 0.463 421 F N 0.949 121.168 119.950 0.448 0.000 2.630 421 F HA 0.675 5.202 4.527 0.000 0.000 0.325 421 F C -0.650 175.355 175.800 0.343 0.000 1.184 421 F CA -0.002 58.240 58.000 0.405 0.000 1.011 421 F CB 1.933 41.264 39.000 0.551 0.000 1.268 421 F HN 0.628 nan 8.300 nan 0.000 0.480 422 G N 4.288 112.884 108.800 -0.341 0.000 2.490 422 G HA2 0.467 4.427 3.960 0.000 0.000 0.308 422 G HA3 0.467 4.427 3.960 0.000 0.000 0.308 422 G C -3.379 171.370 174.900 -0.252 0.000 1.286 422 G CA -1.108 43.857 45.100 -0.226 0.000 0.825 422 G HN 0.338 nan 8.290 nan 0.000 0.479 423 P HA 0.206 nan 4.420 nan 0.000 0.269 423 P C 0.168 177.420 177.300 -0.079 0.000 1.211 423 P CA -0.100 62.951 63.100 -0.081 0.000 0.781 423 P CB 0.471 32.151 31.700 -0.033 0.000 0.877 424 I N 1.415 121.951 120.570 -0.058 0.000 2.741 424 I HA 0.051 4.221 4.170 0.000 0.000 0.288 424 I C 1.554 177.670 176.117 -0.003 0.000 1.192 424 I CA 1.696 62.970 61.300 -0.042 0.000 1.426 424 I CB -0.721 37.265 38.000 -0.024 0.000 1.367 424 I HN 0.723 nan 8.210 nan 0.000 0.563 425 G N 3.729 112.547 108.800 0.030 0.000 2.147 425 G HA2 -0.315 3.646 3.960 0.000 0.000 0.244 425 G HA3 -0.315 3.646 3.960 0.000 0.000 0.244 425 G C 0.862 175.784 174.900 0.036 0.000 1.005 425 G CA 0.604 45.748 45.100 0.072 0.000 0.713 425 G HN 0.780 nan 8.290 nan 0.000 0.515 426 S N -1.136 114.569 115.700 0.008 0.000 2.503 426 S HA 0.055 4.526 4.470 0.000 0.000 0.215 426 S C 2.310 176.892 174.600 -0.030 0.000 1.003 426 S CA 1.531 59.721 58.200 -0.017 0.000 0.910 426 S CB -0.216 62.968 63.200 -0.027 0.000 0.790 426 S HN 1.192 nan 8.310 nan 0.000 0.514 427 T N -0.550 114.012 114.554 0.014 0.000 2.639 427 T HA 0.031 4.381 4.350 0.000 0.000 0.261 427 T C -0.045 174.518 174.700 -0.227 0.000 1.053 427 T CA 0.638 62.713 62.100 -0.043 0.000 1.158 427 T CB -0.725 68.229 68.868 0.144 0.000 0.863 427 T HN 0.452 nan 8.240 nan 0.000 0.413 428 Y N 1.176 121.506 120.300 0.049 0.000 2.327 428 Y HA 0.392 4.942 4.550 0.000 0.000 0.325 428 Y C -0.377 175.445 175.900 -0.130 0.000 0.999 428 Y CA -2.127 55.969 58.100 -0.006 0.000 1.195 428 Y CB 0.934 39.482 38.460 0.147 0.000 1.132 428 Y HN 0.089 nan 8.280 nan 0.000 0.455 429 D N 4.434 124.722 120.400 -0.187 0.000 3.033 429 D HA -0.080 4.560 4.640 0.000 0.000 0.279 429 D C -0.720 175.299 176.300 -0.468 0.000 1.500 429 D CA 1.628 55.465 54.000 -0.272 0.000 1.355 429 D CB -0.491 40.135 40.800 -0.290 0.000 1.182 429 D HN 0.449 nan 8.370 nan 0.000 0.593 430 F N 0.000 119.986 119.950 0.060 0.000 2.286 430 F HA 0.000 4.527 4.527 0.000 0.000 0.279 430 F CA 0.000 57.963 58.000 -0.062 0.000 1.383 430 F CB 0.000 38.865 39.000 -0.224 0.000 1.145 430 F HN 0.000 nan 8.300 nan 0.000 0.574