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 3mdn_1_D DATA FIRST_RESID 2 DATA SEQUENCE CRWAAYHGTP IFLEDVIXXX XXXXXXXXXX XXXXXXXXXX XXFGVAWYDA DATA SEQUENCE RPEPGLYRDV YPAWSDPNLR AVAHHVRSGL FLSHVXXXXX XXXXXNNCHP DATA SEQUENCE FAARRWCFXH NGQVGGFEAF RKQADXAIAD EFYTYRKGST DSEVLFLLAL DATA SEQUENCE SEGLEHDPHG ALARAIARLE GLSRAHGTTP HXRLSAAFSD GQTLYAARYS DATA SEQUENCE SDHIAPSVYY RYSHARQGWA VVSEPLETDE GDWTELRPGR XLTIGAEGAA DATA SEQUENCE ERDFAPAD 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 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 174.904 174.990 -0.144 0.000 1.270 2 C CA 0.000 58.940 59.018 -0.130 0.000 1.963 2 C CB 0.000 27.698 27.740 -0.071 0.000 2.134 3 R N 1.658 122.073 120.500 -0.143 0.000 2.560 3 R HA 0.179 4.519 4.340 0.000 0.000 0.296 3 R C 0.036 176.326 176.300 -0.017 0.000 0.873 3 R CA 1.555 57.572 56.100 -0.137 0.000 1.140 3 R CB -0.430 29.800 30.300 -0.116 0.000 0.875 3 R HN 1.166 nan 8.270 nan 0.000 0.419 4 W N -0.758 120.536 121.300 -0.010 0.000 2.799 4 W HA 0.798 5.458 4.660 0.000 0.000 0.349 4 W C -0.595 175.962 176.519 0.063 0.000 1.100 4 W CA -0.965 56.423 57.345 0.073 0.000 1.174 4 W CB 1.669 31.259 29.460 0.217 0.000 1.427 4 W HN 0.928 nan 8.180 nan 0.000 0.547 5 A N 1.186 124.359 122.820 0.590 0.000 2.486 5 A HA 0.859 5.179 4.320 0.000 0.000 0.300 5 A C -1.591 176.251 177.584 0.430 0.000 1.048 5 A CA -0.573 51.745 52.037 0.468 0.000 0.696 5 A CB 1.352 20.506 19.000 0.258 0.000 1.278 5 A HN 1.301 nan 8.150 nan 0.000 0.405 6 A N 0.634 123.677 122.820 0.372 0.000 2.454 6 A HA 0.846 5.166 4.320 0.000 0.000 0.302 6 A C -1.570 176.050 177.584 0.060 0.000 1.079 6 A CA -0.470 51.653 52.037 0.143 0.000 0.731 6 A CB 1.288 20.369 19.000 0.135 0.000 1.299 6 A HN 1.781 nan 8.150 nan 0.000 0.413 7 Y N 1.362 121.447 120.300 -0.359 0.000 2.470 7 Y HA 0.625 5.175 4.550 0.000 0.000 0.341 7 Y C -1.104 174.729 175.900 -0.111 0.000 1.021 7 Y CA -0.524 57.382 58.100 -0.323 0.000 1.025 7 Y CB 1.779 39.794 38.460 -0.741 0.000 1.266 7 Y HN 0.836 nan 8.280 nan 0.000 0.448 8 H N 4.284 122.872 119.070 -0.802 0.000 3.108 8 H HA 0.634 5.190 4.556 0.000 0.000 0.329 8 H C -0.650 174.314 175.328 -0.606 0.000 0.978 8 H CA 0.233 55.971 56.048 -0.517 0.000 1.413 8 H CB 1.147 30.749 29.762 -0.266 0.000 1.670 8 H HN 1.063 nan 8.280 nan 0.000 0.512 9 G N 2.161 110.676 108.800 -0.475 0.000 2.404 9 G HA2 -0.015 3.946 3.960 0.000 0.000 0.253 9 G HA3 -0.015 3.946 3.960 0.000 0.000 0.253 9 G C -1.038 173.886 174.900 0.040 0.000 1.253 9 G CA -0.492 44.523 45.100 -0.143 0.000 0.917 9 G HN 0.432 nan 8.290 nan 0.000 0.480 10 T N 3.360 117.994 114.554 0.134 0.000 2.934 10 T HA 0.399 4.749 4.350 0.000 0.000 0.306 10 T C -2.259 172.579 174.700 0.231 0.000 1.042 10 T CA 0.265 62.451 62.100 0.144 0.000 1.145 10 T CB 0.865 69.797 68.868 0.106 0.000 0.982 10 T HN 0.311 nan 8.240 nan 0.000 0.544 11 P HA 0.195 nan 4.420 nan 0.000 0.264 11 P C -0.308 176.971 177.300 -0.035 0.000 1.193 11 P CA -0.049 63.110 63.100 0.098 0.000 0.763 11 P CB 0.152 31.852 31.700 0.001 0.000 0.810 12 I N -1.321 119.199 120.570 -0.084 0.000 3.002 12 I HA 0.536 4.706 4.170 0.000 0.000 0.310 12 I C -0.456 175.470 176.117 -0.318 0.000 1.087 12 I CA -1.515 59.641 61.300 -0.239 0.000 1.017 12 I CB 1.313 39.151 38.000 -0.270 0.000 1.226 12 I HN -0.032 nan 8.210 nan 0.000 0.443 13 F N 2.549 122.387 119.950 -0.188 0.000 2.572 13 F HA 0.191 4.718 4.527 0.000 0.000 0.370 13 F C 1.466 177.069 175.800 -0.328 0.000 1.103 13 F CA -0.141 57.702 58.000 -0.262 0.000 1.286 13 F CB 0.282 39.135 39.000 -0.244 0.000 1.105 13 F HN 0.427 nan 8.300 nan 0.000 0.583 14 L N 1.877 122.899 121.223 -0.335 0.000 2.043 14 L HA -0.255 4.085 4.340 0.000 0.000 0.212 14 L C 2.391 179.150 176.870 -0.185 0.000 1.075 14 L CA 1.940 56.419 54.840 -0.603 0.000 0.752 14 L CB -0.810 40.828 42.059 -0.702 0.000 0.891 14 L HN 0.733 nan 8.230 nan 0.000 0.432 15 E N 0.075 120.215 120.200 -0.100 0.000 2.219 15 E HA -0.268 4.082 4.350 0.000 0.000 0.198 15 E C 1.161 177.769 176.600 0.013 0.000 0.998 15 E CA 1.619 57.998 56.400 -0.035 0.000 0.818 15 E CB -0.372 29.304 29.700 -0.041 0.000 0.741 15 E HN 0.460 nan 8.360 nan 0.000 0.477 16 D N 0.346 120.765 120.400 0.032 0.000 2.350 16 D HA -0.042 4.598 4.640 0.000 0.000 0.216 16 D C 1.670 177.999 176.300 0.048 0.000 0.968 16 D CA 0.485 54.505 54.000 0.033 0.000 0.894 16 D CB 0.551 41.369 40.800 0.030 0.000 0.909 16 D HN 0.163 nan 8.370 nan 0.000 0.520 17 V N 0.126 120.108 119.914 0.113 0.000 2.806 17 V HA 0.105 4.225 4.120 0.000 0.000 0.239 17 V C 1.383 177.570 176.094 0.154 0.000 1.113 17 V CA -0.007 62.394 62.300 0.167 0.000 1.137 17 V CB 0.705 32.702 31.823 0.290 0.000 0.865 17 V HN 0.029 nan 8.190 nan 0.000 0.482 45 G N 0.038 108.954 108.800 0.194 0.000 2.658 45 G HA2 0.690 4.650 3.960 0.000 0.000 0.301 45 G HA3 0.690 4.650 3.960 0.000 0.000 0.301 45 G C -2.122 172.915 174.900 0.227 0.000 1.481 45 G CA 0.148 45.385 45.100 0.227 0.000 0.931 45 G HN 2.370 nan 8.290 nan 0.000 0.573 46 V N 0.894 120.967 119.914 0.266 0.000 2.760 46 V HA 0.901 5.021 4.120 0.000 0.000 0.309 46 V C -0.472 175.832 176.094 0.350 0.000 1.077 46 V CA -0.056 62.418 62.300 0.290 0.000 0.910 46 V CB 1.796 33.748 31.823 0.213 0.000 1.008 46 V HN 1.981 nan 8.190 nan 0.000 0.424 47 A N 6.350 129.353 122.820 0.306 0.000 2.318 47 A HA 0.934 5.254 4.320 0.000 0.000 0.317 47 A C -1.232 176.520 177.584 0.279 0.000 1.159 47 A CA -0.450 51.698 52.037 0.185 0.000 0.799 47 A CB 0.861 19.880 19.000 0.031 0.000 1.194 47 A HN 1.683 nan 8.150 nan 0.000 0.479 48 W N 1.685 122.933 121.300 -0.087 0.000 3.107 48 W HA 0.762 5.423 4.660 0.000 0.000 0.331 48 W C -2.266 174.132 176.519 -0.203 0.000 1.204 48 W CA -1.152 56.182 57.345 -0.019 0.000 1.184 48 W CB 0.736 30.203 29.460 0.012 0.000 1.421 48 W HN 0.525 nan 8.180 nan 0.000 0.544 49 Y N 2.622 123.013 120.300 0.152 0.000 2.387 49 Y HA 0.392 4.942 4.550 0.000 0.000 0.336 49 Y C 0.376 176.365 175.900 0.149 0.000 1.067 49 Y CA -0.028 58.078 58.100 0.009 0.000 1.114 49 Y CB 1.844 40.311 38.460 0.011 0.000 1.208 49 Y HN 0.688 nan 8.280 nan 0.000 0.458 50 D N 0.992 121.521 120.400 0.215 0.000 2.582 50 D HA 0.205 4.845 4.640 0.000 0.000 0.126 50 D C 1.219 177.600 176.300 0.134 0.000 1.413 50 D CA 0.749 54.883 54.000 0.224 0.000 1.518 50 D CB -0.056 40.935 40.800 0.319 0.000 1.965 50 D HN 0.421 nan 8.370 nan 0.000 0.196 51 A N 0.171 123.052 122.820 0.101 0.000 2.147 51 A HA 0.312 4.632 4.320 0.000 0.000 0.211 51 A C 0.904 178.519 177.584 0.052 0.000 1.160 51 A CA 0.372 52.452 52.037 0.070 0.000 0.781 51 A CB 0.075 19.115 19.000 0.067 0.000 0.842 51 A HN 0.152 nan 8.150 nan 0.000 0.475 52 R N -0.751 119.775 120.500 0.044 0.000 2.832 52 R HA 0.385 4.725 4.340 0.000 0.000 0.271 52 R C -2.173 174.172 176.300 0.075 0.000 0.996 52 R CA -1.893 54.229 56.100 0.036 0.000 0.977 52 R CB 0.695 30.995 30.300 -0.000 0.000 1.168 52 R HN -0.064 nan 8.270 nan 0.000 0.482 53 P HA -0.035 nan 4.420 nan 0.000 0.225 53 P C -0.571 176.824 177.300 0.158 0.000 1.156 53 P CA 0.988 64.141 63.100 0.087 0.000 0.787 53 P CB 0.326 32.056 31.700 0.050 0.000 0.802 54 E N 1.213 121.467 120.200 0.090 0.000 2.343 54 E HA 0.251 4.602 4.350 0.000 0.000 0.269 54 E C -2.197 174.326 176.600 -0.129 0.000 1.047 54 E CA -2.332 54.093 56.400 0.042 0.000 0.874 54 E CB -0.436 29.267 29.700 0.005 0.000 1.033 54 E HN 0.213 nan 8.360 nan 0.000 0.409 55 P HA 0.159 nan 4.420 nan 0.000 0.282 55 P C -0.089 176.804 177.300 -0.677 0.000 1.249 55 P CA -0.544 62.067 63.100 -0.816 0.000 0.806 55 P CB 0.983 32.064 31.700 -1.032 0.000 0.984 56 G N 2.151 110.287 108.800 -1.107 0.000 2.441 56 G HA2 0.364 4.324 3.960 0.000 0.000 0.243 56 G HA3 0.364 4.324 3.960 0.000 0.000 0.243 56 G C -1.056 173.335 174.900 -0.849 0.000 1.281 56 G CA -0.083 44.211 45.100 -1.343 0.000 0.854 56 G HN 0.506 nan 8.290 nan 0.000 0.560 57 L N 2.127 123.148 121.223 -0.337 0.000 2.406 57 L HA 0.623 4.963 4.340 0.000 0.000 0.272 57 L C -1.623 175.372 176.870 0.208 0.000 0.980 57 L CA -1.161 53.675 54.840 -0.007 0.000 0.831 57 L CB 1.762 43.801 42.059 -0.033 0.000 1.253 57 L HN 0.526 nan 8.230 nan 0.000 0.406 58 Y N 5.648 126.086 120.300 0.229 0.000 2.338 58 Y HA 0.774 5.324 4.550 0.000 0.000 0.333 58 Y C -0.920 175.062 175.900 0.137 0.000 0.968 58 Y CA -0.723 57.501 58.100 0.207 0.000 1.123 58 Y CB 1.062 39.676 38.460 0.257 0.000 1.165 58 Y HN 0.715 nan 8.280 nan 0.000 0.452 59 R N 4.095 124.660 120.500 0.109 0.000 2.566 59 R HA 0.653 4.993 4.340 0.000 0.000 0.271 59 R C -2.199 174.136 176.300 0.058 0.000 1.071 59 R CA -0.907 55.294 56.100 0.168 0.000 0.915 59 R CB 2.465 32.817 30.300 0.085 0.000 1.228 59 R HN 0.535 nan 8.270 nan 0.000 0.449 60 D N 1.037 121.544 120.400 0.179 0.000 2.643 60 D HA 0.163 4.803 4.640 0.000 0.000 0.283 60 D C 0.260 176.646 176.300 0.142 0.000 1.242 60 D CA -0.559 53.554 54.000 0.188 0.000 0.863 60 D CB 2.772 43.791 40.800 0.365 0.000 1.382 60 D HN 0.343 nan 8.370 nan 0.000 0.444 61 V N -0.466 119.459 119.914 0.018 0.000 3.577 61 V HA 0.378 4.498 4.120 0.000 0.000 0.294 61 V C -0.204 175.729 176.094 -0.269 0.000 1.317 61 V CA 0.188 62.395 62.300 -0.155 0.000 1.169 61 V CB -1.426 30.251 31.823 -0.244 0.000 1.011 61 V HN 0.247 nan 8.190 nan 0.000 0.426 62 Y N 1.853 122.197 120.300 0.072 0.000 2.361 62 Y HA 0.706 5.256 4.550 0.000 0.000 0.332 62 Y C -2.086 173.846 175.900 0.052 0.000 1.101 62 Y CA -3.177 54.959 58.100 0.058 0.000 1.137 62 Y CB 1.155 39.654 38.460 0.065 0.000 1.207 62 Y HN 0.056 nan 8.280 nan 0.000 0.463 63 P HA 0.093 nan 4.420 nan 0.000 0.275 63 P C 0.284 177.631 177.300 0.078 0.000 1.228 63 P CA 0.010 63.164 63.100 0.089 0.000 0.786 63 P CB 1.363 33.095 31.700 0.053 0.000 0.927 64 A N 1.424 124.268 122.820 0.041 0.000 2.001 64 A HA -0.254 4.066 4.320 0.000 0.000 0.224 64 A C 2.388 179.969 177.584 -0.005 0.000 1.203 64 A CA 2.943 54.984 52.037 0.005 0.000 0.667 64 A CB -2.067 16.927 19.000 -0.010 0.000 0.823 64 A HN 0.725 nan 8.150 nan 0.000 0.473 65 W N -1.284 120.020 121.300 0.006 0.000 2.640 65 W HA 0.293 4.953 4.660 0.000 0.000 0.268 65 W C 2.414 178.938 176.519 0.008 0.000 1.263 65 W CA 0.990 58.333 57.345 -0.005 0.000 1.344 65 W CB -0.878 28.578 29.460 -0.007 0.000 1.093 65 W HN 0.405 nan 8.180 nan 0.000 0.603 66 S N -0.471 115.256 115.700 0.046 0.000 2.548 66 S HA 0.088 4.558 4.470 0.000 0.000 0.215 66 S C -0.079 174.531 174.600 0.016 0.000 0.976 66 S CA 0.715 58.951 58.200 0.059 0.000 0.908 66 S CB -0.113 63.175 63.200 0.147 0.000 0.781 66 S HN 0.439 nan 8.310 nan 0.000 0.519 67 D N 2.036 122.447 120.400 0.018 0.000 2.472 67 D HA 0.269 4.909 4.640 0.000 0.000 0.234 67 D C -1.795 174.478 176.300 -0.045 0.000 1.088 67 D CA -2.370 51.614 54.000 -0.026 0.000 0.882 67 D CB 1.474 42.316 40.800 0.069 0.000 1.037 67 D HN -0.006 nan 8.370 nan 0.000 0.520 68 P HA -0.094 nan 4.420 nan 0.000 0.222 68 P C 0.848 178.121 177.300 -0.045 0.000 1.147 68 P CA 0.580 63.647 63.100 -0.055 0.000 0.790 68 P CB 0.643 32.312 31.700 -0.053 0.000 0.780 69 N N 0.123 118.811 118.700 -0.020 0.000 2.106 69 N HA -0.106 4.635 4.740 0.000 0.000 0.188 69 N C 1.792 177.241 175.510 -0.102 0.000 1.029 69 N CA 0.699 53.760 53.050 0.017 0.000 0.848 69 N CB -1.219 37.355 38.487 0.144 0.000 1.007 69 N HN 0.086 nan 8.380 nan 0.000 0.423 70 L N 1.915 123.006 121.223 -0.220 0.000 2.042 70 L HA -0.075 4.265 4.340 0.000 0.000 0.210 70 L C 2.352 179.050 176.870 -0.287 0.000 1.076 70 L CA 1.560 56.086 54.840 -0.523 0.000 0.749 70 L CB -0.674 41.123 42.059 -0.438 0.000 0.893 70 L HN 0.057 nan 8.230 nan 0.000 0.432 71 R N -0.845 119.559 120.500 -0.160 0.000 2.105 71 R HA -0.151 4.189 4.340 0.000 0.000 0.239 71 R C 2.159 178.416 176.300 -0.071 0.000 1.135 71 R CA 1.410 57.441 56.100 -0.116 0.000 0.967 71 R CB -0.315 29.927 30.300 -0.097 0.000 0.861 71 R HN 0.528 nan 8.270 nan 0.000 0.442 72 A N -0.125 122.672 122.820 -0.037 0.000 1.898 72 A HA -0.080 4.240 4.320 0.000 0.000 0.216 72 A C 2.230 179.867 177.584 0.089 0.000 1.181 72 A CA 1.399 53.486 52.037 0.083 0.000 0.620 72 A CB -0.505 18.522 19.000 0.045 0.000 0.819 72 A HN 0.205 nan 8.150 nan 0.000 0.442 73 V N -0.036 119.830 119.914 -0.080 0.000 2.261 73 V HA -0.263 3.857 4.120 0.000 0.000 0.246 73 V C 3.060 179.015 176.094 -0.230 0.000 1.047 73 V CA 2.056 64.248 62.300 -0.180 0.000 1.015 73 V CB -1.200 30.426 31.823 -0.330 0.000 0.642 73 V HN 0.604 nan 8.190 nan 0.000 0.446 74 A N -0.875 121.800 122.820 -0.242 0.000 2.019 74 A HA -0.280 4.040 4.320 0.000 0.000 0.219 74 A C 2.070 179.580 177.584 -0.124 0.000 1.164 74 A CA 2.113 54.013 52.037 -0.229 0.000 0.644 74 A CB -0.783 18.101 19.000 -0.194 0.000 0.805 74 A HN 0.754 nan 8.150 nan 0.000 0.449 75 H N -2.080 116.865 119.070 -0.208 0.000 2.529 75 H HA 0.060 4.616 4.556 0.000 0.000 0.277 75 H C 1.482 176.527 175.328 -0.473 0.000 0.999 75 H CA 1.792 57.630 56.048 -0.350 0.000 1.256 75 H CB -0.048 29.504 29.762 -0.351 0.000 1.402 75 H HN 0.680 nan 8.280 nan 0.000 0.566 76 H N -2.123 116.862 119.070 -0.142 0.000 2.927 76 H HA 0.308 4.864 4.556 0.000 0.000 0.255 76 H C -0.056 175.301 175.328 0.049 0.000 0.974 76 H CA 0.396 56.392 56.048 -0.087 0.000 1.199 76 H CB 1.071 30.783 29.762 -0.083 0.000 1.447 76 H HN -0.006 nan 8.280 nan 0.000 0.467 77 V N 2.292 122.206 119.914 0.000 0.000 2.498 77 V HA 0.260 4.380 4.120 0.000 0.000 0.279 77 V C 0.223 176.167 176.094 -0.249 0.000 1.048 77 V CA -0.348 61.841 62.300 -0.186 0.000 0.967 77 V CB 1.391 32.887 31.823 -0.544 0.000 0.988 77 V HN 0.242 nan 8.190 nan 0.000 0.473 78 R N 2.420 122.751 120.500 -0.282 0.000 2.460 78 R HA 0.710 5.050 4.340 0.000 0.000 0.303 78 R C -0.475 175.727 176.300 -0.164 0.000 0.968 78 R CA -0.155 55.724 56.100 -0.368 0.000 0.889 78 R CB 1.828 31.831 30.300 -0.495 0.000 1.123 78 R HN 0.763 nan 8.270 nan 0.000 0.455 79 S N 0.198 115.852 115.700 -0.077 0.000 2.541 79 S HA 0.446 4.917 4.470 0.000 0.000 0.271 79 S C 0.214 175.043 174.600 0.381 0.000 1.133 79 S CA -0.546 57.773 58.200 0.198 0.000 0.876 79 S CB 1.775 65.176 63.200 0.335 0.000 1.105 79 S HN 0.735 nan 8.310 nan 0.000 0.470 80 G N 1.681 110.681 108.800 0.334 0.000 3.088 80 G HA2 0.387 4.347 3.960 0.000 0.000 0.217 80 G HA3 0.387 4.347 3.960 0.000 0.000 0.217 80 G C -0.247 174.770 174.900 0.194 0.000 1.159 80 G CA 0.054 45.329 45.100 0.293 0.000 0.760 80 G HN 0.636 nan 8.290 nan 0.000 0.550 81 L N 0.808 122.250 121.223 0.364 0.000 2.676 81 L HA 0.548 4.889 4.340 0.000 0.000 0.262 81 L C -1.537 175.673 176.870 0.565 0.000 0.965 81 L CA -1.067 53.931 54.840 0.262 0.000 0.920 81 L CB 1.321 43.404 42.059 0.040 0.000 1.260 81 L HN 0.176 nan 8.230 nan 0.000 0.422 82 F N 3.297 123.449 119.950 0.337 0.000 2.711 82 F HA 0.826 5.354 4.527 0.000 0.000 0.313 82 F C -2.134 173.820 175.800 0.256 0.000 1.141 82 F CA -1.163 57.025 58.000 0.313 0.000 0.941 82 F CB 1.356 40.550 39.000 0.323 0.000 1.349 82 F HN 0.066 nan 8.300 nan 0.000 0.464 83 L N 2.181 123.645 121.223 0.402 0.000 2.410 83 L HA 0.772 5.112 4.340 0.000 0.000 0.270 83 L C -0.771 176.296 176.870 0.328 0.000 0.983 83 L CA -0.357 54.624 54.840 0.235 0.000 0.822 83 L CB 2.298 44.416 42.059 0.099 0.000 1.285 83 L HN 0.938 nan 8.230 nan 0.000 0.409 84 S N 0.963 116.859 115.700 0.327 0.000 2.546 84 S HA 0.840 5.310 4.470 0.000 0.000 0.274 84 S C -1.248 173.557 174.600 0.342 0.000 1.121 84 S CA -0.786 57.607 58.200 0.322 0.000 0.887 84 S CB 2.008 65.406 63.200 0.329 0.000 1.094 84 S HN 0.739 nan 8.310 nan 0.000 0.474 85 H N 0.192 119.359 119.070 0.162 0.000 3.188 85 H HA 0.585 5.141 4.556 0.000 0.000 0.325 85 H C -1.377 174.001 175.328 0.083 0.000 1.033 85 H CA -0.409 55.722 56.048 0.137 0.000 1.443 85 H CB 0.818 30.620 29.762 0.066 0.000 1.968 85 H HN 0.629 nan 8.280 nan 0.000 0.449 98 N N 0.153 118.946 118.700 0.156 0.000 2.234 98 N HA 0.236 4.976 4.740 0.000 0.000 0.227 98 N C -0.638 174.983 175.510 0.185 0.000 1.151 98 N CA -0.256 52.921 53.050 0.212 0.000 0.865 98 N CB 0.613 39.201 38.487 0.169 0.000 1.066 98 N HN 0.315 nan 8.380 nan 0.000 0.515 99 C N 1.025 120.355 119.300 0.050 0.000 2.358 99 C HA 0.394 4.854 4.460 0.000 0.000 0.342 99 C C 0.401 175.207 174.990 -0.308 0.000 1.234 99 C CA -0.697 58.348 59.018 0.045 0.000 1.969 99 C CB -0.073 27.702 27.740 0.058 0.000 2.346 99 C HN 0.407 nan 8.230 nan 0.000 0.525 100 H N 1.193 120.078 119.070 -0.308 0.000 2.499 100 H HA 0.449 5.005 4.556 0.000 0.000 0.352 100 H C -2.187 172.995 175.328 -0.243 0.000 1.237 100 H CA -1.618 54.081 56.048 -0.582 0.000 1.343 100 H CB -0.294 29.113 29.762 -0.592 0.000 1.578 100 H HN 0.401 nan 8.280 nan 0.000 0.577 101 P HA 0.087 nan 4.420 nan 0.000 0.273 101 P C -0.795 176.226 177.300 -0.465 0.000 1.250 101 P CA -0.047 62.924 63.100 -0.214 0.000 0.793 101 P CB 0.542 32.205 31.700 -0.062 0.000 1.011 102 F N -0.258 119.628 119.950 -0.108 0.000 2.470 102 F HA 0.708 5.235 4.527 0.000 0.000 0.329 102 F C 0.493 176.210 175.800 -0.138 0.000 1.072 102 F CA -0.441 57.498 58.000 -0.102 0.000 0.989 102 F CB 1.280 40.219 39.000 -0.102 0.000 1.193 102 F HN 0.222 nan 8.300 nan 0.000 0.481 103 A N 1.172 124.151 122.820 0.265 0.000 2.520 103 A HA 0.933 5.253 4.320 0.000 0.000 0.298 103 A C -1.681 176.092 177.584 0.316 0.000 1.051 103 A CA -0.516 51.670 52.037 0.247 0.000 0.690 103 A CB 1.466 20.525 19.000 0.098 0.000 1.281 103 A HN 1.285 nan 8.150 nan 0.000 0.402 104 A N 2.018 125.008 122.820 0.283 0.000 2.491 104 A HA 0.788 5.108 4.320 0.000 0.000 0.293 104 A C 0.303 177.896 177.584 0.015 0.000 1.047 104 A CA 0.063 52.008 52.037 -0.154 0.000 0.735 104 A CB 0.670 19.187 19.000 -0.805 0.000 1.281 104 A HN 1.480 nan 8.150 nan 0.000 0.398 105 R N 0.022 120.545 120.500 0.038 0.000 3.923 105 R HA -0.249 4.092 4.340 0.000 0.000 0.400 105 R C 0.985 177.411 176.300 0.209 0.000 0.241 105 R CA 1.930 58.129 56.100 0.164 0.000 1.284 105 R CB -0.708 29.724 30.300 0.220 0.000 1.006 105 R HN 0.791 nan 8.270 nan 0.000 0.559 106 R N -0.387 120.271 120.500 0.264 0.000 2.275 106 R HA 0.035 4.376 4.340 0.000 0.000 0.199 106 R C 0.094 176.493 176.300 0.166 0.000 0.989 106 R CA 0.726 56.925 56.100 0.164 0.000 1.016 106 R CB 0.059 30.361 30.300 0.003 0.000 0.918 106 R HN 0.210 nan 8.270 nan 0.000 0.473 107 W N 0.260 121.715 121.300 0.259 0.000 2.512 107 W HA 0.341 5.001 4.660 0.000 0.000 0.335 107 W C 0.146 176.848 176.519 0.306 0.000 1.088 107 W CA -0.722 56.827 57.345 0.340 0.000 1.236 107 W CB 1.074 30.758 29.460 0.373 0.000 1.307 107 W HN 0.013 nan 8.180 nan 0.000 0.567 108 C N 1.450 121.034 119.300 0.474 0.000 3.154 108 C HA 0.916 5.376 4.460 0.000 0.000 0.312 108 C C -0.965 174.100 174.990 0.124 0.000 1.349 108 C CA -1.066 58.045 59.018 0.155 0.000 1.518 108 C CB 1.250 29.040 27.740 0.084 0.000 1.934 108 C HN 0.752 nan 8.230 nan 0.000 0.462 112 N N 3.399 121.889 118.700 -0.350 0.000 2.392 112 N HA 0.581 5.321 4.740 0.000 0.000 0.283 112 N C -0.093 175.110 175.510 -0.512 0.000 1.003 112 N CA 0.361 53.274 53.050 -0.230 0.000 0.892 112 N CB 1.317 39.934 38.487 0.217 0.000 1.193 112 N HN 1.072 nan 8.380 nan 0.000 0.487 113 G N 1.756 110.318 108.800 -0.398 0.000 2.236 113 G HA2 0.019 3.979 3.960 0.000 0.000 0.231 113 G HA3 0.019 3.979 3.960 0.000 0.000 0.231 113 G C -2.024 172.912 174.900 0.059 0.000 1.334 113 G CA -0.545 44.487 45.100 -0.114 0.000 1.137 113 G HN 0.742 nan 8.290 nan 0.000 0.482 114 Q N -1.834 118.095 119.800 0.216 0.000 2.578 114 Q HA 0.644 4.984 4.340 0.000 0.000 0.284 114 Q C -1.687 174.439 176.000 0.210 0.000 0.960 114 Q CA -1.118 54.811 55.803 0.211 0.000 0.809 114 Q CB 2.063 30.874 28.738 0.123 0.000 1.462 114 Q HN 0.979 nan 8.270 nan 0.000 0.392 115 V N 1.540 121.551 119.914 0.162 0.000 2.350 115 V HA 0.567 4.687 4.120 0.000 0.000 0.276 115 V C 0.645 176.909 176.094 0.283 0.000 1.028 115 V CA -0.059 62.383 62.300 0.236 0.000 0.860 115 V CB 1.106 33.070 31.823 0.234 0.000 0.990 115 V HN 0.838 nan 8.190 nan 0.000 0.453 116 G N 3.129 112.099 108.800 0.284 0.000 2.313 116 G HA2 0.431 4.391 3.960 0.000 0.000 0.250 116 G HA3 0.431 4.391 3.960 0.000 0.000 0.250 116 G C 1.078 176.186 174.900 0.348 0.000 1.281 116 G CA 0.537 45.779 45.100 0.236 0.000 0.917 116 G HN 1.771 nan 8.290 nan 0.000 0.501 117 G N 2.096 111.045 108.800 0.248 0.000 2.148 117 G HA2 -0.340 3.620 3.960 0.000 0.000 0.254 117 G HA3 -0.340 3.620 3.960 0.000 0.000 0.254 117 G C 0.980 175.937 174.900 0.096 0.000 0.981 117 G CA 0.814 46.053 45.100 0.231 0.000 0.670 117 G HN 0.993 nan 8.290 nan 0.000 0.528 118 F N 1.328 121.160 119.950 -0.197 0.000 2.085 118 F HA -0.158 4.369 4.527 0.000 0.000 0.299 118 F C 2.352 177.734 175.800 -0.697 0.000 1.096 118 F CA 2.566 60.114 58.000 -0.753 0.000 1.227 118 F CB 0.077 38.870 39.000 -0.345 0.000 0.983 118 F HN 0.270 nan 8.300 nan 0.000 0.482 119 E N 0.224 120.265 120.200 -0.265 0.000 2.209 119 E HA -0.189 4.161 4.350 0.000 0.000 0.196 119 E C 2.238 178.668 176.600 -0.285 0.000 0.993 119 E CA 1.008 57.245 56.400 -0.271 0.000 0.819 119 E CB -0.572 29.094 29.700 -0.056 0.000 0.745 119 E HN 0.517 nan 8.360 nan 0.000 0.477 120 A N 0.302 123.005 122.820 -0.195 0.000 2.168 120 A HA -0.082 4.238 4.320 0.000 0.000 0.215 120 A C 1.245 178.824 177.584 -0.010 0.000 1.152 120 A CA 0.613 52.626 52.037 -0.039 0.000 0.716 120 A CB -0.475 18.592 19.000 0.112 0.000 0.794 120 A HN 0.317 nan 8.150 nan 0.000 0.465 121 F N -3.303 116.524 119.950 -0.205 0.000 2.811 121 F HA 0.464 4.991 4.527 0.000 0.000 0.342 121 F C 0.944 176.518 175.800 -0.377 0.000 1.203 121 F CA -0.632 57.215 58.000 -0.256 0.000 1.173 121 F CB -0.216 38.696 39.000 -0.147 0.000 1.094 121 F HN 0.003 nan 8.300 nan 0.000 0.510 122 R N 1.842 121.950 120.500 -0.653 0.000 2.105 122 R HA -0.191 4.149 4.340 0.000 0.000 0.239 122 R C 2.231 178.366 176.300 -0.275 0.000 1.135 122 R CA 2.218 57.864 56.100 -0.756 0.000 0.967 122 R CB -0.140 29.793 30.300 -0.611 0.000 0.861 122 R HN 0.495 nan 8.270 nan 0.000 0.442 123 K N 0.145 120.450 120.400 -0.157 0.000 2.009 123 K HA -0.254 4.066 4.320 0.000 0.000 0.210 123 K C 2.114 178.705 176.600 -0.015 0.000 1.049 123 K CA 2.200 58.450 56.287 -0.061 0.000 0.929 123 K CB -0.011 32.453 32.500 -0.060 0.000 0.714 123 K HN 0.240 nan 8.250 nan 0.000 0.440 124 Q N -0.091 119.705 119.800 -0.006 0.000 2.124 124 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 124 Q C 1.988 178.047 176.000 0.098 0.000 0.977 124 Q CA 1.703 57.526 55.803 0.034 0.000 0.850 124 Q CB -0.211 28.536 28.738 0.015 0.000 0.901 124 Q HN 0.450 nan 8.270 nan 0.000 0.429 125 A N 0.804 123.716 122.820 0.153 0.000 1.902 125 A HA -0.136 4.184 4.320 0.000 0.000 0.217 125 A C 0.847 178.519 177.584 0.147 0.000 1.181 125 A CA 0.986 53.145 52.037 0.204 0.000 0.623 125 A CB -0.432 18.759 19.000 0.319 0.000 0.818 125 A HN 0.229 nan 8.150 nan 0.000 0.443 129 I N 2.213 122.848 120.570 0.109 0.000 2.556 129 I HA 0.385 4.555 4.170 0.000 0.000 0.284 129 I C 1.148 177.358 176.117 0.156 0.000 1.114 129 I CA 0.088 61.467 61.300 0.131 0.000 1.418 129 I CB 1.390 39.510 38.000 0.200 0.000 1.394 129 I HN 0.401 nan 8.210 nan 0.000 0.552 130 A N 5.083 127.988 122.820 0.142 0.000 2.483 130 A HA 0.015 4.335 4.320 0.000 0.000 0.238 130 A C 1.064 178.731 177.584 0.139 0.000 1.070 130 A CA -0.324 51.791 52.037 0.130 0.000 0.770 130 A CB 0.104 19.206 19.000 0.170 0.000 1.008 130 A HN 0.819 nan 8.150 nan 0.000 0.497 131 D N 0.683 121.110 120.400 0.044 0.000 2.149 131 D HA -0.204 4.436 4.640 0.000 0.000 0.194 131 D C 1.594 177.884 176.300 -0.017 0.000 1.001 131 D CA 1.932 55.935 54.000 0.006 0.000 0.849 131 D CB -0.198 40.572 40.800 -0.050 0.000 0.939 131 D HN 0.869 nan 8.370 nan 0.000 0.449 132 E N -0.867 119.269 120.200 -0.107 0.000 2.118 132 E HA -0.176 4.174 4.350 0.000 0.000 0.195 132 E C 1.106 177.446 176.600 -0.433 0.000 0.992 132 E CA 0.867 57.063 56.400 -0.341 0.000 0.804 132 E CB -0.022 29.340 29.700 -0.564 0.000 0.741 132 E HN 0.285 nan 8.360 nan 0.000 0.458 133 F N -1.720 118.276 119.950 0.076 0.000 2.678 133 F HA 0.127 4.654 4.527 0.000 0.000 0.305 133 F C 1.402 177.258 175.800 0.093 0.000 1.090 133 F CA -0.325 57.770 58.000 0.157 0.000 1.272 133 F CB -0.068 38.947 39.000 0.024 0.000 1.060 133 F HN 0.033 nan 8.300 nan 0.000 0.576 134 Y N 0.765 121.098 120.300 0.054 0.000 2.224 134 Y HA -0.271 4.279 4.550 0.000 0.000 0.289 134 Y C 2.757 178.625 175.900 -0.053 0.000 1.146 134 Y CA 2.082 60.186 58.100 0.006 0.000 1.182 134 Y CB -0.424 38.023 38.460 -0.021 0.000 0.983 134 Y HN 0.077 nan 8.280 nan 0.000 0.524 135 T N -0.721 113.791 114.554 -0.071 0.000 2.822 135 T HA -0.283 4.067 4.350 0.000 0.000 0.270 135 T C 1.291 175.802 174.700 -0.316 0.000 1.064 135 T CA 1.926 63.888 62.100 -0.231 0.000 1.131 135 T CB -0.566 68.080 68.868 -0.369 0.000 0.858 135 T HN 0.568 nan 8.240 nan 0.000 0.483 136 Y N 0.365 120.641 120.300 -0.040 0.000 2.578 136 Y HA 0.272 4.823 4.550 0.000 0.000 0.297 136 Y C 1.265 177.101 175.900 -0.107 0.000 1.176 136 Y CA -0.350 57.731 58.100 -0.032 0.000 1.315 136 Y CB 0.053 38.515 38.460 0.005 0.000 1.031 136 Y HN -0.044 nan 8.280 nan 0.000 0.524 137 R N 2.098 122.504 120.500 -0.156 0.000 2.272 137 R HA 0.110 4.450 4.340 0.000 0.000 0.334 137 R C 0.275 176.483 176.300 -0.155 0.000 1.117 137 R CA -0.045 55.897 56.100 -0.262 0.000 0.966 137 R CB 0.068 29.986 30.300 -0.636 0.000 1.049 137 R HN -0.067 nan 8.270 nan 0.000 0.477 138 K N 2.044 122.422 120.400 -0.037 0.000 2.370 138 K HA 0.305 4.625 4.320 0.000 0.000 0.194 138 K C 0.728 177.351 176.600 0.037 0.000 1.070 138 K CA 0.793 57.092 56.287 0.020 0.000 0.998 138 K CB 1.145 33.695 32.500 0.082 0.000 0.911 138 K HN 0.647 nan 8.250 nan 0.000 0.533 139 G N 0.354 109.179 108.800 0.042 0.000 3.257 139 G HA2 0.256 4.216 3.960 0.000 0.000 0.205 139 G HA3 0.256 4.216 3.960 0.000 0.000 0.205 139 G C -0.080 174.846 174.900 0.044 0.000 1.234 139 G CA 0.006 45.146 45.100 0.066 0.000 0.918 139 G HN 0.045 nan 8.290 nan 0.000 0.602 140 S N -1.056 114.690 115.700 0.077 0.000 2.846 140 S HA 0.246 4.716 4.470 0.000 0.000 0.249 140 S C 0.708 175.403 174.600 0.158 0.000 1.028 140 S CA 0.648 58.911 58.200 0.104 0.000 1.043 140 S CB -0.317 62.940 63.200 0.096 0.000 0.990 140 S HN 1.038 nan 8.310 nan 0.000 0.564 141 T N 0.418 115.019 114.554 0.079 0.000 2.882 141 T HA 0.314 4.664 4.350 0.000 0.000 0.287 141 T C 0.893 175.439 174.700 -0.256 0.000 1.014 141 T CA 0.181 62.283 62.100 0.002 0.000 1.049 141 T CB 0.881 69.795 68.868 0.076 0.000 1.001 141 T HN 0.202 nan 8.240 nan 0.000 0.525 142 D N 1.218 121.217 120.400 -0.668 0.000 2.149 142 D HA -0.092 4.548 4.640 0.000 0.000 0.201 142 D C 2.021 178.034 176.300 -0.478 0.000 0.972 142 D CA 1.087 54.420 54.000 -1.111 0.000 0.835 142 D CB -0.893 39.094 40.800 -1.355 0.000 0.966 142 D HN 0.463 nan 8.370 nan 0.000 0.476 143 S N 0.266 115.852 115.700 -0.190 0.000 2.370 143 S HA -0.226 4.244 4.470 0.000 0.000 0.226 143 S C 1.813 176.183 174.600 -0.383 0.000 1.033 143 S CA 1.433 59.611 58.200 -0.037 0.000 1.011 143 S CB -0.361 63.098 63.200 0.431 0.000 0.852 143 S HN 0.483 nan 8.310 nan 0.000 0.457 144 E N 0.744 120.508 120.200 -0.726 0.000 2.072 144 E HA -0.111 4.239 4.350 0.000 0.000 0.190 144 E C 1.976 178.254 176.600 -0.537 0.000 0.982 144 E CA 0.994 56.754 56.400 -1.066 0.000 0.803 144 E CB -0.037 28.996 29.700 -1.112 0.000 0.755 144 E HN 0.299 nan 8.360 nan 0.000 0.453 145 V N 1.996 121.696 119.914 -0.356 0.000 2.252 145 V HA -0.314 3.806 4.120 0.000 0.000 0.249 145 V C 2.556 178.480 176.094 -0.283 0.000 1.056 145 V CA 1.753 63.920 62.300 -0.223 0.000 1.022 145 V CB -0.651 31.154 31.823 -0.030 0.000 0.641 145 V HN 0.430 nan 8.190 nan 0.000 0.445 146 L N -1.099 119.935 121.223 -0.316 0.000 2.043 146 L HA -0.239 4.101 4.340 0.000 0.000 0.212 146 L C 2.425 178.970 176.870 -0.542 0.000 1.075 146 L CA 2.332 56.970 54.840 -0.338 0.000 0.752 146 L CB -0.450 41.430 42.059 -0.298 0.000 0.891 146 L HN 0.451 nan 8.230 nan 0.000 0.432 147 F N 0.535 119.901 119.950 -0.974 0.000 2.102 147 F HA -0.216 4.311 4.527 0.000 0.000 0.298 147 F C 2.184 177.497 175.800 -0.812 0.000 1.105 147 F CA 1.592 58.813 58.000 -1.298 0.000 1.239 147 F CB -0.499 37.766 39.000 -1.225 0.000 0.991 147 F HN -0.056 nan 8.300 nan 0.000 0.474 148 L N -0.424 120.354 121.223 -0.740 0.000 2.109 148 L HA -0.193 4.147 4.340 0.000 0.000 0.207 148 L C 2.580 179.107 176.870 -0.572 0.000 1.086 148 L CA 0.657 55.059 54.840 -0.730 0.000 0.760 148 L CB -0.750 41.063 42.059 -0.409 0.000 0.910 148 L HN 0.199 nan 8.230 nan 0.000 0.437 149 L N -0.066 120.908 121.223 -0.415 0.000 2.046 149 L HA -0.218 4.122 4.340 0.000 0.000 0.208 149 L C 2.888 179.517 176.870 -0.401 0.000 1.077 149 L CA 1.438 56.091 54.840 -0.312 0.000 0.747 149 L CB -0.752 41.181 42.059 -0.209 0.000 0.896 149 L HN 0.286 nan 8.230 nan 0.000 0.432 150 A N 0.076 122.588 122.820 -0.514 0.000 1.898 150 A HA -0.160 4.160 4.320 0.000 0.000 0.216 150 A C 2.247 179.420 177.584 -0.684 0.000 1.181 150 A CA 1.154 52.867 52.037 -0.540 0.000 0.620 150 A CB -0.579 18.076 19.000 -0.574 0.000 0.819 150 A HN 0.327 nan 8.150 nan 0.000 0.442 151 L N -0.165 120.487 121.223 -0.952 0.000 1.989 151 L HA -0.225 4.115 4.340 0.000 0.000 0.211 151 L C 2.871 179.124 176.870 -1.028 0.000 1.071 151 L CA 1.734 55.806 54.840 -1.280 0.000 0.749 151 L CB -0.516 40.337 42.059 -2.010 0.000 0.890 151 L HN 0.337 nan 8.230 nan 0.000 0.431 152 S N -0.708 114.560 115.700 -0.720 0.000 2.400 152 S HA -0.165 4.305 4.470 0.000 0.000 0.232 152 S C 1.556 176.061 174.600 -0.159 0.000 1.025 152 S CA 1.153 59.233 58.200 -0.198 0.000 0.993 152 S CB -0.228 62.923 63.200 -0.081 0.000 0.808 152 S HN 0.396 nan 8.310 nan 0.000 0.478 153 E N 0.136 120.179 120.200 -0.262 0.000 2.445 153 E HA 0.212 4.562 4.350 0.000 0.000 0.189 153 E C 1.097 177.557 176.600 -0.234 0.000 1.069 153 E CA 0.320 56.601 56.400 -0.197 0.000 0.871 153 E CB 0.068 29.648 29.700 -0.200 0.000 0.991 153 E HN 0.561 nan 8.360 nan 0.000 0.481 154 G N 1.663 110.260 108.800 -0.338 0.000 2.141 154 G HA2 -0.279 3.682 3.960 0.000 0.000 0.195 154 G HA3 -0.279 3.682 3.960 0.000 0.000 0.195 154 G C 0.791 175.247 174.900 -0.739 0.000 1.012 154 G CA 0.346 45.103 45.100 -0.572 0.000 0.696 154 G HN 0.347 nan 8.290 nan 0.000 0.508 155 L N 0.505 121.324 121.223 -0.674 0.000 2.089 155 L HA -0.014 4.326 4.340 0.000 0.000 0.213 155 L C 2.419 178.802 176.870 -0.812 0.000 1.079 155 L CA 3.148 57.515 54.840 -0.788 0.000 0.758 155 L CB -0.309 41.148 42.059 -1.002 0.000 0.891 155 L HN 0.526 nan 8.230 nan 0.000 0.433 156 E N -1.479 118.326 120.200 -0.660 0.000 2.160 156 E HA -0.258 4.092 4.350 0.000 0.000 0.195 156 E C 1.534 178.194 176.600 0.100 0.000 0.991 156 E CA 1.535 57.851 56.400 -0.140 0.000 0.810 156 E CB -0.119 29.612 29.700 0.052 0.000 0.742 156 E HN 0.911 nan 8.360 nan 0.000 0.466 157 H N -2.586 116.520 119.070 0.059 0.000 2.986 157 H HA 0.289 4.845 4.556 0.000 0.000 0.267 157 H C -0.234 175.135 175.328 0.068 0.000 1.072 157 H CA -0.042 56.063 56.048 0.095 0.000 1.202 157 H CB 0.551 30.354 29.762 0.069 0.000 1.535 157 H HN -0.107 nan 8.280 nan 0.000 0.522 158 D N 0.514 120.861 120.400 -0.089 0.000 2.823 158 D HA 0.182 4.822 4.640 0.000 0.000 0.255 158 D C -2.147 174.103 176.300 -0.083 0.000 1.257 158 D CA -1.980 52.026 54.000 0.011 0.000 0.803 158 D CB 1.009 41.864 40.800 0.093 0.000 1.384 158 D HN -0.013 nan 8.370 nan 0.000 0.541 159 P HA -0.168 nan 4.420 nan 0.000 0.215 159 P C 1.372 178.643 177.300 -0.048 0.000 1.157 159 P CA 0.946 63.942 63.100 -0.173 0.000 0.863 159 P CB 0.032 31.564 31.700 -0.280 0.000 0.787 160 H N 0.181 119.234 119.070 -0.030 0.000 2.270 160 H HA -0.083 4.473 4.556 0.000 0.000 0.299 160 H C 2.067 177.468 175.328 0.121 0.000 1.077 160 H CA 2.413 58.528 56.048 0.111 0.000 1.294 160 H CB -0.943 28.897 29.762 0.130 0.000 1.371 160 H HN 0.031 nan 8.280 nan 0.000 0.491 161 G N 0.122 109.105 108.800 0.306 0.000 2.440 161 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 161 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 161 G C 1.986 176.880 174.900 -0.010 0.000 1.154 161 G CA 1.490 46.682 45.100 0.152 0.000 0.767 161 G HN 0.619 nan 8.290 nan 0.000 0.552 162 A N 0.243 123.015 122.820 -0.079 0.000 1.898 162 A HA 0.131 4.452 4.320 0.000 0.000 0.216 162 A C 2.351 179.819 177.584 -0.194 0.000 1.181 162 A CA 1.618 53.544 52.037 -0.185 0.000 0.620 162 A CB -0.430 18.382 19.000 -0.313 0.000 0.819 162 A HN 0.427 nan 8.150 nan 0.000 0.442 163 L N -0.143 120.981 121.223 -0.164 0.000 2.027 163 L HA -0.029 4.312 4.340 0.000 0.000 0.206 163 L C 2.687 179.554 176.870 -0.005 0.000 1.074 163 L CA 2.105 56.873 54.840 -0.120 0.000 0.745 163 L CB -0.857 41.124 42.059 -0.130 0.000 0.898 163 L HN 0.353 nan 8.230 nan 0.000 0.433 164 A N -0.209 122.608 122.820 -0.005 0.000 1.903 164 A HA -0.296 4.024 4.320 0.000 0.000 0.219 164 A C 2.460 179.907 177.584 -0.229 0.000 1.191 164 A CA 2.318 54.181 52.037 -0.290 0.000 0.638 164 A CB -0.646 18.133 19.000 -0.369 0.000 0.823 164 A HN 0.537 nan 8.150 nan 0.000 0.451 165 R N -0.982 119.424 120.500 -0.155 0.000 2.075 165 R HA -0.001 4.339 4.340 0.000 0.000 0.232 165 R C 2.548 178.772 176.300 -0.127 0.000 1.126 165 R CA 1.075 57.095 56.100 -0.133 0.000 0.963 165 R CB -0.454 29.782 30.300 -0.108 0.000 0.858 165 R HN 0.529 nan 8.270 nan 0.000 0.435 166 A N 1.290 124.026 122.820 -0.141 0.000 1.902 166 A HA -0.155 4.165 4.320 0.000 0.000 0.217 166 A C 2.134 179.663 177.584 -0.092 0.000 1.181 166 A CA 1.248 53.204 52.037 -0.135 0.000 0.623 166 A CB -0.473 18.409 19.000 -0.197 0.000 0.818 166 A HN 0.179 nan 8.150 nan 0.000 0.443 167 I N -0.385 120.131 120.570 -0.089 0.000 2.179 167 I HA -0.276 3.894 4.170 0.000 0.000 0.242 167 I C 3.012 179.091 176.117 -0.063 0.000 1.088 167 I CA 0.968 62.236 61.300 -0.053 0.000 1.357 167 I CB -0.366 37.593 38.000 -0.068 0.000 1.051 167 I HN 0.369 nan 8.210 nan 0.000 0.409 168 A N 0.726 123.470 122.820 -0.127 0.000 1.892 168 A HA -0.255 4.065 4.320 0.000 0.000 0.218 168 A C 2.428 179.973 177.584 -0.064 0.000 1.188 168 A CA 1.646 53.619 52.037 -0.107 0.000 0.631 168 A CB -0.600 18.321 19.000 -0.131 0.000 0.822 168 A HN 0.261 nan 8.150 nan 0.000 0.447 169 R N -0.761 119.704 120.500 -0.059 0.000 2.083 169 R HA -0.065 4.275 4.340 0.000 0.000 0.237 169 R C 2.163 178.460 176.300 -0.005 0.000 1.137 169 R CA 1.520 57.597 56.100 -0.038 0.000 0.951 169 R CB -0.785 29.494 30.300 -0.036 0.000 0.851 169 R HN 0.611 nan 8.270 nan 0.000 0.434 170 L N 0.217 121.461 121.223 0.036 0.000 2.156 170 L HA -0.114 4.226 4.340 0.000 0.000 0.208 170 L C 2.535 179.473 176.870 0.115 0.000 1.095 170 L CA 1.021 55.938 54.840 0.129 0.000 0.770 170 L CB -0.348 41.813 42.059 0.169 0.000 0.914 170 L HN 0.279 nan 8.230 nan 0.000 0.439 171 E N 0.204 120.452 120.200 0.079 0.000 2.106 171 E HA -0.181 4.170 4.350 0.000 0.000 0.192 171 E C 2.147 178.715 176.600 -0.054 0.000 0.984 171 E CA 1.096 57.544 56.400 0.080 0.000 0.806 171 E CB -0.093 29.677 29.700 0.116 0.000 0.750 171 E HN 0.458 nan 8.360 nan 0.000 0.458 172 G N 1.193 109.940 108.800 -0.089 0.000 2.418 172 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 172 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 172 G C 1.564 176.309 174.900 -0.258 0.000 1.158 172 G CA 0.654 45.657 45.100 -0.162 0.000 0.771 172 G HN 0.206 nan 8.290 nan 0.000 0.545 173 L N 0.555 121.617 121.223 -0.268 0.000 2.093 173 L HA -0.049 4.291 4.340 0.000 0.000 0.208 173 L C 3.114 179.490 176.870 -0.822 0.000 1.085 173 L CA 1.178 55.714 54.840 -0.507 0.000 0.755 173 L CB -0.284 41.471 42.059 -0.507 0.000 0.904 173 L HN 0.356 nan 8.230 nan 0.000 0.435 174 S N -0.161 115.251 115.700 -0.479 0.000 2.355 174 S HA -0.162 4.308 4.470 0.000 0.000 0.222 174 S C 2.193 176.712 174.600 -0.136 0.000 1.031 174 S CA 0.995 59.137 58.200 -0.098 0.000 0.993 174 S CB -0.083 63.330 63.200 0.354 0.000 0.859 174 S HN 0.292 nan 8.310 nan 0.000 0.453 175 R N 0.691 120.934 120.500 -0.428 0.000 2.117 175 R HA -0.087 4.253 4.340 0.000 0.000 0.243 175 R C 2.501 178.594 176.300 -0.346 0.000 1.143 175 R CA 1.374 57.118 56.100 -0.593 0.000 0.968 175 R CB -0.721 29.266 30.300 -0.523 0.000 0.863 175 R HN 0.550 nan 8.270 nan 0.000 0.444 176 A N 0.400 122.957 122.820 -0.439 0.000 1.898 176 A HA -0.108 4.212 4.320 0.000 0.000 0.214 176 A C 1.390 178.627 177.584 -0.579 0.000 1.183 176 A CA 1.056 52.730 52.037 -0.605 0.000 0.622 176 A CB -0.161 18.257 19.000 -0.970 0.000 0.824 176 A HN 0.337 nan 8.150 nan 0.000 0.444 177 H N -2.050 116.924 119.070 -0.159 0.000 3.170 177 H HA 0.256 4.813 4.556 0.000 0.000 0.264 177 H C 1.205 176.628 175.328 0.158 0.000 1.113 177 H CA 0.501 56.536 56.048 -0.021 0.000 1.194 177 H CB 0.155 29.898 29.762 -0.033 0.000 1.553 177 H HN 0.468 nan 8.280 nan 0.000 0.538 178 G N 0.793 109.754 108.800 0.268 0.000 3.099 178 G HA2 0.455 4.415 3.960 0.000 0.000 0.151 178 G HA3 0.455 4.415 3.960 0.000 0.000 0.151 178 G C -0.030 175.056 174.900 0.310 0.000 1.265 178 G CA 0.228 45.588 45.100 0.434 0.000 0.981 178 G HN 0.291 nan 8.290 nan 0.000 0.601 179 T N -4.048 110.678 114.554 0.288 0.000 2.681 179 T HA 0.575 4.926 4.350 0.000 0.000 0.296 179 T C -0.462 174.151 174.700 -0.144 0.000 1.157 179 T CA -0.462 61.714 62.100 0.128 0.000 1.025 179 T CB 1.222 70.141 68.868 0.085 0.000 1.441 179 T HN 0.403 nan 8.240 nan 0.000 0.504 180 T N 3.468 117.861 114.554 -0.268 0.000 2.913 180 T HA 0.506 4.856 4.350 0.000 0.000 0.297 180 T C -2.235 172.376 174.700 -0.150 0.000 1.029 180 T CA -0.534 61.340 62.100 -0.377 0.000 1.104 180 T CB 0.412 69.162 68.868 -0.195 0.000 0.964 180 T HN 0.571 nan 8.240 nan 0.000 0.532 181 P HA 0.233 nan 4.420 nan 0.000 0.280 181 P C -0.014 177.222 177.300 -0.107 0.000 1.244 181 P CA -0.469 62.540 63.100 -0.152 0.000 0.784 181 P CB 0.568 32.235 31.700 -0.054 0.000 0.913 185 L N 1.719 123.089 121.223 0.245 0.000 2.516 185 L HA 0.576 4.916 4.340 0.000 0.000 0.267 185 L C -1.139 175.904 176.870 0.289 0.000 0.957 185 L CA -0.164 54.903 54.840 0.379 0.000 0.860 185 L CB 2.073 44.401 42.059 0.449 0.000 1.265 185 L HN 0.770 nan 8.230 nan 0.000 0.403 186 S N 3.909 119.777 115.700 0.279 0.000 2.557 186 S HA 0.995 5.465 4.470 0.000 0.000 0.291 186 S C -0.809 173.982 174.600 0.318 0.000 1.116 186 S CA -0.028 58.361 58.200 0.315 0.000 0.992 186 S CB 1.994 65.395 63.200 0.334 0.000 1.028 186 S HN 1.097 nan 8.310 nan 0.000 0.484 187 A N 1.920 124.853 122.820 0.189 0.000 2.515 187 A HA 0.980 5.300 4.320 0.000 0.000 0.298 187 A C -0.514 176.902 177.584 -0.281 0.000 1.059 187 A CA -0.592 51.351 52.037 -0.158 0.000 0.698 187 A CB 1.443 20.334 19.000 -0.181 0.000 1.289 187 A HN 1.870 nan 8.150 nan 0.000 0.404 188 A N 0.772 123.180 122.820 -0.686 0.000 2.401 188 A HA 1.002 5.322 4.320 0.000 0.000 0.310 188 A C -0.871 176.575 177.584 -0.231 0.000 1.075 188 A CA -0.499 51.216 52.037 -0.536 0.000 0.746 188 A CB 0.686 19.136 19.000 -0.916 0.000 1.277 188 A HN 1.993 nan 8.150 nan 0.000 0.425 189 F N -0.855 119.006 119.950 -0.148 0.000 2.703 189 F HA 0.840 5.367 4.527 0.000 0.000 0.308 189 F C -0.640 175.350 175.800 0.318 0.000 1.126 189 F CA -0.729 57.332 58.000 0.101 0.000 0.959 189 F CB 1.051 40.219 39.000 0.280 0.000 1.297 189 F HN 0.679 nan 8.300 nan 0.000 0.441 190 S N -0.194 115.795 115.700 0.481 0.000 2.550 190 S HA 0.493 4.963 4.470 0.000 0.000 0.270 190 S C -1.140 173.374 174.600 -0.143 0.000 1.145 190 S CA -0.267 58.035 58.200 0.169 0.000 0.852 190 S CB 1.571 64.838 63.200 0.112 0.000 1.119 190 S HN 0.883 nan 8.310 nan 0.000 0.465 191 D N 0.768 120.740 120.400 -0.714 0.000 2.402 191 D HA 0.312 4.952 4.640 0.000 0.000 0.216 191 D C 1.235 177.054 176.300 -0.802 0.000 1.128 191 D CA 0.557 53.822 54.000 -1.225 0.000 0.833 191 D CB -0.045 39.811 40.800 -1.574 0.000 0.971 191 D HN 1.082 nan 8.370 nan 0.000 0.503 192 G N 0.057 108.238 108.800 -1.033 0.000 2.199 192 G HA2 -0.328 3.632 3.960 0.000 0.000 0.254 192 G HA3 -0.328 3.632 3.960 0.000 0.000 0.254 192 G C 1.024 175.443 174.900 -0.801 0.000 0.982 192 G CA 0.416 44.480 45.100 -1.727 0.000 0.632 192 G HN 0.372 nan 8.290 nan 0.000 0.529 193 Q N -0.844 118.655 119.800 -0.503 0.000 2.532 193 Q HA 0.160 4.500 4.340 0.000 0.000 0.247 193 Q C 0.441 176.362 176.000 -0.133 0.000 0.872 193 Q CA 1.197 56.837 55.803 -0.272 0.000 0.963 193 Q CB 0.942 29.560 28.738 -0.199 0.000 1.159 193 Q HN 0.465 nan 8.270 nan 0.000 0.598 194 T N 1.496 115.900 114.554 -0.250 0.000 2.885 194 T HA 0.507 4.857 4.350 0.000 0.000 0.285 194 T C -1.058 173.336 174.700 -0.511 0.000 1.019 194 T CA -0.474 61.388 62.100 -0.396 0.000 1.010 194 T CB 1.740 70.272 68.868 -0.561 0.000 1.022 194 T HN -0.019 nan 8.240 nan 0.000 0.466 195 L N 3.106 123.966 121.223 -0.605 0.000 2.322 195 L HA 0.675 5.015 4.340 0.000 0.000 0.281 195 L C -1.780 174.616 176.870 -0.791 0.000 1.014 195 L CA -0.556 53.988 54.840 -0.493 0.000 0.815 195 L CB 0.646 42.560 42.059 -0.240 0.000 1.247 195 L HN 0.630 nan 8.230 nan 0.000 0.421 196 Y N 3.438 123.411 120.300 -0.546 0.000 2.562 196 Y HA 0.877 5.427 4.550 0.000 0.000 0.343 196 Y C 0.074 175.522 175.900 -0.754 0.000 1.025 196 Y CA -0.504 57.126 58.100 -0.783 0.000 1.082 196 Y CB 2.276 39.864 38.460 -1.454 0.000 1.264 196 Y HN 0.807 nan 8.280 nan 0.000 0.478 197 A N 0.994 123.617 122.820 -0.328 0.000 2.574 197 A HA 0.923 5.243 4.320 0.000 0.000 0.297 197 A C -1.714 175.833 177.584 -0.062 0.000 1.062 197 A CA -0.346 51.602 52.037 -0.150 0.000 0.686 197 A CB 1.171 20.177 19.000 0.009 0.000 1.285 197 A HN 0.997 nan 8.150 nan 0.000 0.403 198 A N 1.100 123.931 122.820 0.020 0.000 2.498 198 A HA 0.946 5.266 4.320 0.000 0.000 0.298 198 A C -0.500 177.112 177.584 0.047 0.000 1.075 198 A CA -0.639 51.324 52.037 -0.124 0.000 0.714 198 A CB 1.521 20.214 19.000 -0.512 0.000 1.299 198 A HN 1.112 nan 8.150 nan 0.000 0.407 199 R N 0.692 121.247 120.500 0.091 0.000 2.533 199 R HA 0.605 4.945 4.340 0.000 0.000 0.288 199 R C -2.310 174.190 176.300 0.334 0.000 1.039 199 R CA -0.391 55.826 56.100 0.195 0.000 0.909 199 R CB 1.592 31.970 30.300 0.130 0.000 1.195 199 R HN 0.966 nan 8.270 nan 0.000 0.438 200 Y N 1.451 121.874 120.300 0.205 0.000 2.558 200 Y HA 0.516 5.066 4.550 0.000 0.000 0.333 200 Y C -1.883 174.116 175.900 0.166 0.000 1.125 200 Y CA -0.404 57.832 58.100 0.226 0.000 1.039 200 Y CB 2.364 41.035 38.460 0.353 0.000 1.331 200 Y HN 0.573 nan 8.280 nan 0.000 0.456 201 S N 1.428 116.514 115.700 -1.022 0.000 2.541 201 S HA 0.416 4.886 4.470 0.000 0.000 0.271 201 S C 0.002 174.063 174.600 -0.898 0.000 1.133 201 S CA -0.090 57.666 58.200 -0.741 0.000 0.876 201 S CB 1.180 64.208 63.200 -0.286 0.000 1.105 201 S HN 1.044 nan 8.310 nan 0.000 0.470 202 S N 1.681 117.146 115.700 -0.391 0.000 2.561 202 S HA 0.100 4.570 4.470 0.000 0.000 0.225 202 S C 0.397 174.983 174.600 -0.024 0.000 0.977 202 S CA 0.751 58.894 58.200 -0.094 0.000 0.926 202 S CB -0.637 62.638 63.200 0.125 0.000 0.769 202 S HN 0.828 nan 8.310 nan 0.000 0.533 203 D N 0.298 120.666 120.400 -0.054 0.000 2.808 203 D HA 0.137 4.777 4.640 0.000 0.000 0.249 203 D C 0.897 177.235 176.300 0.063 0.000 1.151 203 D CA -0.603 53.434 54.000 0.061 0.000 1.089 203 D CB -0.285 40.585 40.800 0.117 0.000 1.295 203 D HN 0.185 nan 8.370 nan 0.000 0.631 204 H N -0.904 118.147 119.070 -0.033 0.000 2.551 204 H HA 0.321 4.877 4.556 0.000 0.000 0.266 204 H C 0.256 175.568 175.328 -0.027 0.000 0.977 204 H CA -0.067 55.966 56.048 -0.025 0.000 1.163 204 H CB -0.235 29.521 29.762 -0.010 0.000 1.381 204 H HN 0.214 nan 8.280 nan 0.000 0.581 205 I N 1.619 121.955 120.570 -0.389 0.000 2.354 205 I HA 0.524 4.694 4.170 0.000 0.000 0.292 205 I C -0.293 175.731 176.117 -0.153 0.000 0.989 205 I CA -0.880 60.251 61.300 -0.281 0.000 1.188 205 I CB 1.721 39.517 38.000 -0.341 0.000 1.342 205 I HN 0.209 nan 8.210 nan 0.000 0.457 206 A N 7.698 130.460 122.820 -0.097 0.000 2.381 206 A HA 0.788 5.108 4.320 0.000 0.000 0.299 206 A C -2.720 174.839 177.584 -0.041 0.000 1.049 206 A CA -1.541 50.462 52.037 -0.056 0.000 0.715 206 A CB 1.013 19.991 19.000 -0.038 0.000 1.222 206 A HN 0.398 nan 8.150 nan 0.000 0.428 207 P HA 0.164 nan 4.420 nan 0.000 0.265 207 P C 0.296 177.564 177.300 -0.053 0.000 1.187 207 P CA 0.198 63.280 63.100 -0.030 0.000 0.766 207 P CB 0.619 32.319 31.700 0.000 0.000 0.820 208 S N 1.060 116.695 115.700 -0.108 0.000 2.632 208 S HA 0.595 5.065 4.470 0.000 0.000 0.271 208 S C -0.272 174.164 174.600 -0.273 0.000 1.260 208 S CA -0.613 57.470 58.200 -0.196 0.000 1.010 208 S CB 0.735 63.845 63.200 -0.151 0.000 0.965 208 S HN 0.219 nan 8.310 nan 0.000 0.534 209 V N 2.199 121.871 119.914 -0.402 0.000 2.733 209 V HA 0.517 4.637 4.120 0.000 0.000 0.306 209 V C -1.653 174.208 176.094 -0.389 0.000 1.084 209 V CA -0.646 61.488 62.300 -0.276 0.000 0.905 209 V CB 1.304 33.122 31.823 -0.007 0.000 1.010 209 V HN 0.966 nan 8.190 nan 0.000 0.424 210 Y N 3.803 124.127 120.300 0.040 0.000 2.576 210 Y HA 0.820 5.370 4.550 0.000 0.000 0.346 210 Y C -0.457 175.744 175.900 0.501 0.000 1.018 210 Y CA -0.992 57.228 58.100 0.200 0.000 1.050 210 Y CB 2.287 40.759 38.460 0.021 0.000 1.280 210 Y HN 0.735 nan 8.280 nan 0.000 0.474 211 Y N -0.812 119.881 120.300 0.654 0.000 2.571 211 Y HA 0.867 5.418 4.550 0.000 0.000 0.341 211 Y C -1.260 174.897 175.900 0.428 0.000 1.076 211 Y CA -1.521 56.936 58.100 0.596 0.000 1.029 211 Y CB 2.046 40.731 38.460 0.376 0.000 1.308 211 Y HN 0.683 nan 8.280 nan 0.000 0.461 212 R N 2.103 122.749 120.500 0.244 0.000 2.594 212 R HA 0.321 4.662 4.340 0.000 0.000 0.265 212 R C -2.417 173.742 176.300 -0.235 0.000 1.070 212 R CA -0.871 55.099 56.100 -0.217 0.000 0.909 212 R CB 1.893 31.590 30.300 -1.005 0.000 1.243 212 R HN 0.945 nan 8.270 nan 0.000 0.455 213 Y N 2.351 122.237 120.300 -0.690 0.000 2.393 213 Y HA 0.249 4.799 4.550 0.000 0.000 0.338 213 Y C -0.342 175.108 175.900 -0.751 0.000 1.029 213 Y CA 0.449 57.850 58.100 -1.166 0.000 1.239 213 Y CB 1.326 38.740 38.460 -1.743 0.000 1.170 213 Y HN 0.518 nan 8.280 nan 0.000 0.515 214 S N 6.107 121.125 115.700 -1.137 0.000 2.411 214 S HA 0.176 4.646 4.470 0.000 0.000 0.294 214 S C 0.709 174.783 174.600 -0.877 0.000 1.115 214 S CA -0.598 57.163 58.200 -0.732 0.000 1.071 214 S CB 0.057 63.026 63.200 -0.384 0.000 0.967 214 S HN 0.907 nan 8.310 nan 0.000 0.488 215 H N 4.019 122.870 119.070 -0.364 0.000 2.423 215 H HA -0.021 4.535 4.556 0.000 0.000 0.297 215 H C 2.235 177.492 175.328 -0.119 0.000 1.075 215 H CA 1.432 57.399 56.048 -0.136 0.000 1.342 215 H CB -0.129 29.622 29.762 -0.018 0.000 1.395 215 H HN 0.762 nan 8.280 nan 0.000 0.530 216 A N 1.317 124.126 122.820 -0.019 0.000 1.930 216 A HA -0.138 4.182 4.320 0.000 0.000 0.217 216 A C 2.442 179.996 177.584 -0.050 0.000 1.175 216 A CA 1.140 53.162 52.037 -0.026 0.000 0.627 216 A CB -0.219 18.766 19.000 -0.026 0.000 0.815 216 A HN 0.279 nan 8.150 nan 0.000 0.443 217 R N -1.461 118.978 120.500 -0.102 0.000 2.173 217 R HA 0.090 4.430 4.340 0.000 0.000 0.208 217 R C -0.172 176.105 176.300 -0.039 0.000 1.035 217 R CA 0.581 56.648 56.100 -0.056 0.000 1.004 217 R CB 0.007 30.295 30.300 -0.020 0.000 0.917 217 R HN 0.617 nan 8.270 nan 0.000 0.462 218 Q N -0.772 118.909 119.800 -0.197 0.000 2.461 218 Q HA -0.141 4.199 4.340 0.000 0.000 0.298 218 Q C -0.407 175.512 176.000 -0.134 0.000 1.399 218 Q CA 0.400 56.108 55.803 -0.158 0.000 0.778 218 Q CB -1.661 27.099 28.738 0.038 0.000 1.130 218 Q HN 0.581 nan 8.270 nan 0.000 0.407 219 G N -0.821 107.678 108.800 -0.502 0.000 2.451 219 G HA2 0.470 4.430 3.960 0.000 0.000 0.292 219 G HA3 0.470 4.430 3.960 0.000 0.000 0.292 219 G C -1.918 172.642 174.900 -0.567 0.000 1.427 219 G CA -1.015 43.872 45.100 -0.354 0.000 0.792 219 G HN 0.121 nan 8.290 nan 0.000 0.498 220 W N 0.504 121.618 121.300 -0.310 0.000 2.365 220 W HA 0.661 5.321 4.660 0.000 0.000 0.316 220 W C 0.457 176.925 176.519 -0.084 0.000 1.164 220 W CA 0.105 57.372 57.345 -0.129 0.000 1.204 220 W CB 1.944 31.383 29.460 -0.036 0.000 1.213 220 W HN 0.739 nan 8.180 nan 0.000 0.539 221 A N 2.432 125.440 122.820 0.314 0.000 2.325 221 A HA 0.887 5.207 4.320 0.000 0.000 0.333 221 A C -1.281 176.634 177.584 0.551 0.000 1.155 221 A CA -0.703 51.587 52.037 0.422 0.000 0.814 221 A CB 1.052 20.330 19.000 0.464 0.000 1.206 221 A HN 0.444 nan 8.150 nan 0.000 0.482 222 V N 2.023 122.235 119.914 0.497 0.000 2.638 222 V HA 0.687 4.807 4.120 0.000 0.000 0.306 222 V C -0.344 175.982 176.094 0.387 0.000 1.052 222 V CA -0.446 62.161 62.300 0.511 0.000 0.885 222 V CB 1.351 33.442 31.823 0.447 0.000 0.999 222 V HN 1.309 nan 8.190 nan 0.000 0.424 223 V N 1.038 120.990 119.914 0.064 0.000 3.147 223 V HA 0.647 4.767 4.120 0.000 0.000 0.306 223 V C 0.716 176.371 176.094 -0.732 0.000 1.209 223 V CA 0.095 62.192 62.300 -0.338 0.000 1.023 223 V CB 1.783 33.407 31.823 -0.332 0.000 1.059 223 V HN 0.837 nan 8.190 nan 0.000 0.435 224 S N 0.148 115.262 115.700 -0.978 0.000 2.461 224 S HA 0.161 4.631 4.470 0.000 0.000 0.228 224 S C 0.340 174.750 174.600 -0.316 0.000 1.005 224 S CA 0.754 58.478 58.200 -0.795 0.000 0.942 224 S CB -0.628 62.055 63.200 -0.862 0.000 0.776 224 S HN 1.248 nan 8.310 nan 0.000 0.514 225 E N 0.487 120.488 120.200 -0.331 0.000 2.347 225 E HA 0.446 4.796 4.350 0.000 0.000 0.285 225 E C -3.401 172.815 176.600 -0.641 0.000 0.925 225 E CA -2.430 53.763 56.400 -0.346 0.000 0.779 225 E CB 0.867 30.410 29.700 -0.260 0.000 1.233 225 E HN -0.015 nan 8.360 nan 0.000 0.414 226 P HA 0.003 nan 4.420 nan 0.000 0.267 226 P C -0.207 176.662 177.300 -0.719 0.000 1.205 226 P CA -0.158 62.112 63.100 -1.383 0.000 0.765 226 P CB 0.817 31.668 31.700 -1.416 0.000 0.828 227 L N 1.321 122.226 121.223 -0.529 0.000 2.814 227 L HA 0.399 4.739 4.340 0.000 0.000 0.182 227 L C 1.307 178.230 176.870 0.088 0.000 1.386 227 L CA 0.312 55.077 54.840 -0.124 0.000 1.190 227 L CB -1.953 40.079 42.059 -0.045 0.000 1.399 227 L HN 0.213 nan 8.230 nan 0.000 0.685 228 E N 0.624 120.979 120.200 0.260 0.000 2.383 228 E HA 0.319 4.669 4.350 0.000 0.000 0.257 228 E C 0.524 177.298 176.600 0.290 0.000 1.079 228 E CA 0.660 57.193 56.400 0.222 0.000 0.934 228 E CB -0.606 29.195 29.700 0.169 0.000 0.978 228 E HN 0.445 nan 8.360 nan 0.000 0.462 229 T N 1.512 116.162 114.554 0.160 0.000 3.085 229 T HA 0.038 4.388 4.350 0.000 0.000 0.264 229 T C 1.073 175.808 174.700 0.059 0.000 1.019 229 T CA 0.400 62.582 62.100 0.137 0.000 0.910 229 T CB 0.201 69.120 68.868 0.086 0.000 1.059 229 T HN 0.744 nan 8.240 nan 0.000 0.542 230 D N 1.569 121.993 120.400 0.039 0.000 2.249 230 D HA 0.028 4.668 4.640 0.000 0.000 0.205 230 D C 1.263 177.559 176.300 -0.007 0.000 0.962 230 D CA 0.779 54.785 54.000 0.011 0.000 0.860 230 D CB -0.117 40.687 40.800 0.007 0.000 0.955 230 D HN 0.472 nan 8.370 nan 0.000 0.505 231 E N 0.233 120.421 120.200 -0.019 0.000 2.499 231 E HA 0.547 4.898 4.350 0.000 0.000 0.207 231 E C 0.825 177.376 176.600 -0.081 0.000 1.034 231 E CA 0.040 56.412 56.400 -0.046 0.000 1.098 231 E CB -0.509 29.160 29.700 -0.051 0.000 1.148 231 E HN 0.653 nan 8.360 nan 0.000 0.447 232 G N 0.532 109.286 108.800 -0.076 0.000 2.539 232 G HA2 0.029 3.989 3.960 0.000 0.000 0.686 232 G HA3 0.029 3.989 3.960 0.000 0.000 0.686 232 G C -1.098 173.714 174.900 -0.145 0.000 1.258 232 G CA -0.508 44.532 45.100 -0.101 0.000 0.846 232 G HN 0.172 nan 8.290 nan 0.000 0.647 233 D N -0.343 119.999 120.400 -0.097 0.000 2.339 233 D HA 0.469 5.109 4.640 0.000 0.000 0.245 233 D C 0.146 176.369 176.300 -0.129 0.000 1.115 233 D CA 0.424 54.401 54.000 -0.038 0.000 0.917 233 D CB 0.515 41.322 40.800 0.012 0.000 1.192 233 D HN 0.409 nan 8.370 nan 0.000 0.428 234 W N 0.167 121.440 121.300 -0.045 0.000 2.381 234 W HA 0.270 4.930 4.660 0.000 0.000 0.329 234 W C 0.457 176.970 176.519 -0.010 0.000 1.157 234 W CA -0.421 56.907 57.345 -0.028 0.000 1.240 234 W CB 0.844 30.267 29.460 -0.061 0.000 1.199 234 W HN -0.022 nan 8.180 nan 0.000 0.579 235 T N 2.548 117.147 114.554 0.075 0.000 2.744 235 T HA 0.116 4.466 4.350 0.000 0.000 0.291 235 T C -0.339 174.369 174.700 0.012 0.000 0.957 235 T CA -0.661 61.371 62.100 -0.113 0.000 1.002 235 T CB 0.737 69.245 68.868 -0.599 0.000 0.919 235 T HN 0.333 nan 8.240 nan 0.000 0.468 236 E N 2.705 122.980 120.200 0.123 0.000 2.344 236 E HA 0.175 4.525 4.350 0.000 0.000 0.270 236 E C -0.589 176.036 176.600 0.042 0.000 1.021 236 E CA -0.705 55.689 56.400 -0.011 0.000 0.887 236 E CB 0.450 30.132 29.700 -0.029 0.000 0.997 236 E HN 0.368 nan 8.360 nan 0.000 0.429 237 L N 5.847 127.108 121.223 0.064 0.000 2.283 237 L HA 0.235 4.575 4.340 0.000 0.000 0.287 237 L C -0.126 176.771 176.870 0.046 0.000 1.073 237 L CA 0.106 55.042 54.840 0.161 0.000 0.822 237 L CB 0.432 42.606 42.059 0.191 0.000 1.186 237 L HN 0.519 nan 8.230 nan 0.000 0.436 238 R N 5.350 125.894 120.500 0.074 0.000 2.694 238 R HA 0.226 4.566 4.340 0.000 0.000 0.268 238 R C -2.140 174.210 176.300 0.083 0.000 1.061 238 R CA -1.477 54.658 56.100 0.058 0.000 1.133 238 R CB -0.267 30.078 30.300 0.074 0.000 1.020 238 R HN 0.506 nan 8.270 nan 0.000 0.475 239 P HA -0.033 nan 4.420 nan 0.000 0.267 239 P C 0.307 177.713 177.300 0.177 0.000 1.200 239 P CA 0.552 63.719 63.100 0.111 0.000 0.772 239 P CB 0.481 32.217 31.700 0.060 0.000 0.855 240 G N 0.583 109.559 108.800 0.294 0.000 2.149 240 G HA2 -0.188 3.772 3.960 0.000 0.000 0.235 240 G HA3 -0.188 3.772 3.960 0.000 0.000 0.235 240 G C 0.110 175.203 174.900 0.322 0.000 1.018 240 G CA -0.330 44.975 45.100 0.343 0.000 0.728 240 G HN 0.576 nan 8.290 nan 0.000 0.508 244 T N 5.675 120.045 114.554 -0.308 0.000 2.881 244 T HA 0.716 5.066 4.350 0.000 0.000 0.291 244 T C -0.725 173.639 174.700 -0.559 0.000 0.990 244 T CA -0.077 61.798 62.100 -0.375 0.000 0.976 244 T CB 0.991 69.759 68.868 -0.167 0.000 0.970 244 T HN 0.446 nan 8.240 nan 0.000 0.438 245 I N 3.013 123.149 120.570 -0.725 0.000 2.411 245 I HA 0.690 4.860 4.170 0.000 0.000 0.284 245 I C 0.698 176.249 176.117 -0.943 0.000 1.012 245 I CA -0.229 60.549 61.300 -0.869 0.000 1.119 245 I CB 1.543 38.958 38.000 -0.976 0.000 1.261 245 I HN 0.817 nan 8.210 nan 0.000 0.448 246 G N 3.131 111.525 108.800 -0.677 0.000 2.896 246 G HA2 0.512 4.472 3.960 0.000 0.000 0.247 246 G HA3 0.512 4.472 3.960 0.000 0.000 0.247 246 G C 0.450 175.223 174.900 -0.212 0.000 1.187 246 G CA 0.194 45.028 45.100 -0.444 0.000 0.837 246 G HN 0.477 nan 8.290 nan 0.000 0.559 247 A N -1.088 121.667 122.820 -0.109 0.000 2.121 247 A HA 0.341 4.661 4.320 0.000 0.000 0.218 247 A C 2.050 179.604 177.584 -0.050 0.000 1.154 247 A CA 2.605 54.616 52.037 -0.044 0.000 0.679 247 A CB -0.744 18.238 19.000 -0.030 0.000 0.795 247 A HN 1.198 nan 8.150 nan 0.000 0.458 248 E N -1.189 118.958 120.200 -0.089 0.000 2.447 248 E HA 0.411 4.761 4.350 0.000 0.000 0.195 248 E C 1.332 177.882 176.600 -0.085 0.000 1.028 248 E CA 1.254 57.608 56.400 -0.075 0.000 0.876 248 E CB -0.785 28.868 29.700 -0.078 0.000 0.885 248 E HN 1.984 nan 8.360 nan 0.000 0.500 249 G N -1.140 107.580 108.800 -0.132 0.000 2.378 249 G HA2 0.420 4.380 3.960 0.000 0.000 0.198 249 G HA3 0.420 4.380 3.960 0.000 0.000 0.198 249 G C -0.062 174.576 174.900 -0.435 0.000 1.223 249 G CA -0.139 44.869 45.100 -0.153 0.000 1.088 249 G HN 1.452 nan 8.290 nan 0.000 0.530 250 A N -0.486 121.990 122.820 -0.573 0.000 2.304 250 A HA 1.060 5.380 4.320 0.000 0.000 0.323 250 A C 0.302 177.639 177.584 -0.413 0.000 1.195 250 A CA 0.875 52.435 52.037 -0.796 0.000 0.826 250 A CB 1.118 19.235 19.000 -1.471 0.000 1.184 250 A HN 2.535 nan 8.150 nan 0.000 0.496 251 A N 2.520 125.130 122.820 -0.351 0.000 2.486 251 A HA 0.735 5.055 4.320 0.000 0.000 0.300 251 A C -0.604 176.883 177.584 -0.160 0.000 1.048 251 A CA -0.541 51.385 52.037 -0.185 0.000 0.696 251 A CB 1.137 20.060 19.000 -0.129 0.000 1.278 251 A HN 0.798 nan 8.150 nan 0.000 0.405 252 E N 0.302 120.462 120.200 -0.068 0.000 2.232 252 E HA 0.724 5.074 4.350 0.000 0.000 0.264 252 E C -0.638 175.981 176.600 0.032 0.000 0.973 252 E CA -0.759 55.630 56.400 -0.018 0.000 0.849 252 E CB 2.106 31.829 29.700 0.039 0.000 1.198 252 E HN 0.544 nan 8.360 nan 0.000 0.407 253 R N 0.751 121.300 120.500 0.081 0.000 2.629 253 R HA 0.159 4.499 4.340 0.000 0.000 0.266 253 R C -1.506 174.912 176.300 0.197 0.000 1.051 253 R CA -0.740 55.432 56.100 0.120 0.000 0.895 253 R CB 1.450 31.832 30.300 0.137 0.000 1.246 253 R HN 0.478 nan 8.270 nan 0.000 0.459 254 D N 1.639 122.156 120.400 0.196 0.000 2.399 254 D HA 0.131 4.771 4.640 0.000 0.000 0.241 254 D C -0.900 175.634 176.300 0.391 0.000 1.133 254 D CA 0.916 55.056 54.000 0.233 0.000 0.890 254 D CB 0.562 41.455 40.800 0.155 0.000 1.201 254 D HN 0.215 nan 8.370 nan 0.000 0.432 255 F N 0.792 120.824 119.950 0.137 0.000 2.653 255 F HA 0.513 5.040 4.527 0.000 0.000 0.327 255 F C -1.455 174.341 175.800 -0.007 0.000 1.195 255 F CA -0.574 57.451 58.000 0.042 0.000 0.993 255 F CB 1.022 40.017 39.000 -0.007 0.000 1.259 255 F HN 0.346 nan 8.300 nan 0.000 0.478 256 A N 5.792 128.212 122.820 -0.667 0.000 2.539 256 A HA 0.888 5.208 4.320 0.000 0.000 0.296 256 A C -2.991 174.059 177.584 -0.889 0.000 1.073 256 A CA -1.883 49.774 52.037 -0.635 0.000 0.700 256 A CB 1.312 20.180 19.000 -0.220 0.000 1.296 256 A HN 0.451 nan 8.150 nan 0.000 0.405 257 P HA 0.308 nan 4.420 nan 0.000 0.266 257 P C 0.145 177.217 177.300 -0.380 0.000 1.193 257 P CA 0.322 63.041 63.100 -0.636 0.000 0.770 257 P CB 0.425 31.832 31.700 -0.487 0.000 0.836 258 A N 2.047 124.692 122.820 -0.293 0.000 2.520 258 A HA 0.398 4.718 4.320 0.000 0.000 0.235 258 A C 0.919 178.425 177.584 -0.131 0.000 1.065 258 A CA 0.378 52.307 52.037 -0.180 0.000 0.764 258 A CB -1.002 17.917 19.000 -0.135 0.000 1.002 258 A HN 0.708 nan 8.150 nan 0.000 0.502 259 D N 0.000 120.344 120.400 -0.093 0.000 6.856 259 D HA 0.000 4.640 4.640 0.000 0.000 0.175 259 D CA 0.000 53.960 54.000 -0.067 0.000 0.868 259 D CB 0.000 40.772 40.800 -0.048 0.000 0.688 259 D HN 0.000 nan 8.370 nan 0.000 0.683