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 2aer_1_T DATA FIRST_RESID 5 DATA SEQUENCE ATVAAYNLTW KSTNFKTILE WEPKPVNQVY TVQISTKSGD WKSKcFYTTD DATA SEQUENCE TEcDLTDEIV KDVKQTYLAR VFSYPAGNXX XXXXXGEPLY ENSPEFTPYL DATA SEQUENCE ETNLGQPTIQ SFEQVGTKVN VTVEDERTLV RRNNTFLSLR DVFGKDLIYT DATA SEQUENCE LYYWXXXXXX XKTAKTNTNE FLIDVDKGEN YcFSVQAVIP SRTVNRKSTD DATA SEQUENCE SPVEcM 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.593 177.584 0.015 0.000 1.274 5 A CA 0.000 52.045 52.037 0.014 0.000 0.836 5 A CB 0.000 19.009 19.000 0.015 0.000 0.831 6 T N 1.718 116.278 114.554 0.012 0.000 2.781 6 T HA 0.553 4.904 4.350 0.001 0.000 0.305 6 T C 0.014 174.727 174.700 0.021 0.000 1.001 6 T CA 0.035 62.140 62.100 0.008 0.000 0.950 6 T CB 0.153 69.018 68.868 -0.005 0.000 0.955 6 T HN 1.704 nan 8.240 nan 0.000 0.471 7 V N 0.733 120.680 119.914 0.054 0.000 2.667 7 V HA 0.974 5.095 4.120 0.001 0.000 0.308 7 V C 0.275 176.437 176.094 0.113 0.000 1.048 7 V CA -1.561 60.786 62.300 0.078 0.000 0.928 7 V CB 1.144 33.035 31.823 0.113 0.000 1.004 7 V HN 0.909 nan 8.190 nan 0.000 0.444 8 A N 2.910 125.784 122.820 0.090 0.000 2.371 8 A HA 0.809 5.129 4.320 0.001 0.000 0.257 8 A C 0.734 178.433 177.584 0.192 0.000 1.089 8 A CA 0.078 52.169 52.037 0.091 0.000 0.794 8 A CB 0.301 19.304 19.000 0.004 0.000 1.029 8 A HN 2.152 nan 8.150 nan 0.000 0.488 9 A N 0.810 123.713 122.820 0.137 0.000 2.425 9 A HA 0.580 4.901 4.320 0.001 0.000 0.242 9 A C -0.173 177.513 177.584 0.170 0.000 1.077 9 A CA 0.271 52.368 52.037 0.100 0.000 0.781 9 A CB -0.177 18.657 19.000 -0.277 0.000 1.020 9 A HN 1.646 nan 8.150 nan 0.000 0.494 10 Y N -1.612 118.727 120.300 0.064 0.000 2.669 10 Y HA 0.606 5.157 4.550 0.000 0.000 0.335 10 Y C 0.059 175.996 175.900 0.061 0.000 1.116 10 Y CA -1.749 56.376 58.100 0.042 0.000 1.081 10 Y CB 0.669 39.150 38.460 0.036 0.000 1.297 10 Y HN 0.621 nan 8.280 nan 0.000 0.484 11 N N 0.021 118.837 118.700 0.193 0.000 2.727 11 N HA -0.172 4.568 4.740 0.001 0.000 0.249 11 N C -1.388 174.132 175.510 0.016 0.000 1.048 11 N CA 0.645 53.750 53.050 0.091 0.000 0.714 11 N CB -1.193 37.341 38.487 0.079 0.000 0.959 11 N HN 0.666 nan 8.380 nan 0.000 0.544 12 L N 0.586 121.821 121.223 0.019 0.000 2.534 12 L HA 0.135 4.475 4.340 0.001 0.000 0.271 12 L C 0.888 177.714 176.870 -0.073 0.000 1.178 12 L CA 1.027 55.842 54.840 -0.042 0.000 0.907 12 L CB 0.424 42.427 42.059 -0.092 0.000 1.164 12 L HN 0.085 nan 8.230 nan 0.000 0.482 13 T N 1.770 116.246 114.554 -0.130 0.000 2.893 13 T HA 0.390 4.741 4.350 0.001 0.000 0.293 13 T C -0.954 173.636 174.700 -0.183 0.000 1.027 13 T CA -0.522 61.530 62.100 -0.081 0.000 0.988 13 T CB 0.786 69.638 68.868 -0.028 0.000 1.043 13 T HN 0.292 nan 8.240 nan 0.000 0.461 14 W N 2.878 124.115 121.300 -0.104 0.000 2.331 14 W HA 0.489 5.149 4.660 0.000 0.000 0.306 14 W C 0.265 176.661 176.519 -0.206 0.000 1.162 14 W CA -0.841 56.345 57.345 -0.265 0.000 1.232 14 W CB 0.867 30.004 29.460 -0.539 0.000 1.235 14 W HN 0.079 nan 8.180 nan 0.000 0.479 15 K N 3.191 123.605 120.400 0.023 0.000 2.389 15 K HA 0.420 4.740 4.320 0.001 0.000 0.261 15 K C -0.770 175.838 176.600 0.013 0.000 1.014 15 K CA -0.593 55.701 56.287 0.012 0.000 0.920 15 K CB 1.715 34.200 32.500 -0.024 0.000 1.149 15 K HN 0.281 nan 8.250 nan 0.000 0.444 16 S N 1.659 117.383 115.700 0.041 0.000 2.614 16 S HA 0.617 5.088 4.470 0.001 0.000 0.288 16 S C -1.190 173.433 174.600 0.037 0.000 1.137 16 S CA -0.353 57.889 58.200 0.069 0.000 0.992 16 S CB 0.934 64.250 63.200 0.192 0.000 1.026 16 S HN 0.421 nan 8.310 nan 0.000 0.486 17 T N 4.616 119.170 114.554 0.001 0.000 3.011 17 T HA 0.399 4.749 4.350 0.001 0.000 0.303 17 T C -0.477 174.188 174.700 -0.058 0.000 0.997 17 T CA -0.624 61.450 62.100 -0.043 0.000 1.007 17 T CB 0.990 69.844 68.868 -0.022 0.000 1.017 17 T HN 0.722 nan 8.240 nan 0.000 0.443 18 N N 1.794 120.407 118.700 -0.145 0.000 2.735 18 N HA -0.198 4.542 4.740 0.001 0.000 0.248 18 N C 0.113 175.674 175.510 0.086 0.000 1.083 18 N CA 0.901 53.903 53.050 -0.079 0.000 0.703 18 N CB -1.477 37.031 38.487 0.035 0.000 1.005 18 N HN 0.821 nan 8.380 nan 0.000 0.550 19 F N -4.297 115.721 119.950 0.113 0.000 2.656 19 F HA -0.312 4.215 4.527 0.001 0.000 0.381 19 F C 0.952 176.809 175.800 0.094 0.000 0.603 19 F CA 1.144 59.216 58.000 0.120 0.000 1.335 19 F CB -1.399 37.664 39.000 0.105 0.000 1.836 19 F HN 0.103 nan 8.300 nan 0.000 0.290 20 K N 2.149 122.644 120.400 0.160 0.000 2.315 20 K HA 0.447 4.767 4.320 0.001 0.000 0.291 20 K C -0.388 176.268 176.600 0.094 0.000 1.074 20 K CA 0.463 56.810 56.287 0.100 0.000 0.936 20 K CB 0.499 33.022 32.500 0.038 0.000 1.049 20 K HN 0.131 nan 8.250 nan 0.000 0.471 21 T N 6.210 120.830 114.554 0.111 0.000 2.791 21 T HA 0.451 4.802 4.350 0.001 0.000 0.288 21 T C -0.560 174.180 174.700 0.068 0.000 0.999 21 T CA -0.752 61.409 62.100 0.102 0.000 0.952 21 T CB 0.397 69.365 68.868 0.168 0.000 0.938 21 T HN 0.307 nan 8.240 nan 0.000 0.444 22 I N 3.873 124.454 120.570 0.019 0.000 2.406 22 I HA 0.425 4.595 4.170 0.001 0.000 0.290 22 I C -0.267 175.783 176.117 -0.113 0.000 0.999 22 I CA -1.232 60.045 61.300 -0.040 0.000 1.124 22 I CB 1.444 39.406 38.000 -0.063 0.000 1.289 22 I HN 0.478 nan 8.210 nan 0.000 0.441 23 L N 6.887 127.995 121.223 -0.192 0.000 2.292 23 L HA 0.438 4.778 4.340 0.001 0.000 0.284 23 L C -0.038 176.745 176.870 -0.146 0.000 1.065 23 L CA 0.414 55.041 54.840 -0.354 0.000 0.806 23 L CB 0.623 42.379 42.059 -0.506 0.000 1.175 23 L HN 0.585 nan 8.230 nan 0.000 0.431 24 E N 3.865 123.964 120.200 -0.168 0.000 2.277 24 E HA 0.602 4.953 4.350 0.001 0.000 0.266 24 E C -1.725 174.824 176.600 -0.085 0.000 0.901 24 E CA -0.542 55.715 56.400 -0.239 0.000 0.782 24 E CB 1.952 31.506 29.700 -0.243 0.000 1.228 24 E HN 0.664 nan 8.360 nan 0.000 0.424 25 W N 0.139 121.253 121.300 -0.311 0.000 2.923 25 W HA 0.561 5.222 4.660 0.001 0.000 0.373 25 W C -1.255 175.026 176.519 -0.395 0.000 1.205 25 W CA -0.723 56.410 57.345 -0.353 0.000 1.180 25 W CB 0.625 29.851 29.460 -0.391 0.000 1.477 25 W HN 0.107 nan 8.180 nan 0.000 0.581 26 E N 1.596 121.614 120.200 -0.302 0.000 2.277 26 E HA 0.564 4.914 4.350 0.001 0.000 0.266 26 E C -2.525 173.852 176.600 -0.372 0.000 0.901 26 E CA -1.769 54.287 56.400 -0.573 0.000 0.782 26 E CB 2.853 31.841 29.700 -1.187 0.000 1.228 26 E HN 0.208 nan 8.360 nan 0.000 0.424 27 P HA 0.331 nan 4.420 nan 0.000 0.295 27 P C -0.879 176.469 177.300 0.080 0.000 1.303 27 P CA -0.856 62.219 63.100 -0.041 0.000 0.907 27 P CB 1.390 33.202 31.700 0.186 0.000 1.322 28 K N 1.298 121.729 120.400 0.052 0.000 2.416 28 K HA 0.220 4.541 4.320 0.001 0.000 0.283 28 K C -1.743 174.954 176.600 0.162 0.000 1.037 28 K CA -1.345 54.989 56.287 0.079 0.000 0.995 28 K CB -0.855 31.664 32.500 0.031 0.000 0.938 28 K HN 0.429 nan 8.250 nan 0.000 0.475 29 P HA 0.083 nan 4.420 nan 0.000 0.271 29 P C -0.631 176.713 177.300 0.073 0.000 1.216 29 P CA -0.284 62.903 63.100 0.146 0.000 0.771 29 P CB 0.715 32.470 31.700 0.093 0.000 0.864 30 V N 3.841 123.785 119.914 0.049 0.000 2.447 30 V HA 0.171 4.291 4.120 0.001 0.000 0.292 30 V C 0.336 176.439 176.094 0.016 0.000 1.021 30 V CA -0.641 61.680 62.300 0.035 0.000 0.850 30 V CB 0.427 32.275 31.823 0.042 0.000 1.005 30 V HN 0.652 nan 8.190 nan 0.000 0.426 31 N N 2.665 121.369 118.700 0.008 0.000 2.708 31 N HA -0.234 4.507 4.740 0.001 0.000 0.249 31 N C -0.073 175.429 175.510 -0.013 0.000 1.097 31 N CA 1.432 54.483 53.050 0.001 0.000 0.710 31 N CB -0.727 37.764 38.487 0.006 0.000 1.032 31 N HN 0.996 nan 8.380 nan 0.000 0.551 32 Q N -2.020 117.754 119.800 -0.043 0.000 2.391 32 Q HA 0.694 5.034 4.340 0.001 0.000 0.279 32 Q C -1.009 174.877 176.000 -0.189 0.000 1.028 32 Q CA -1.084 54.660 55.803 -0.098 0.000 0.836 32 Q CB 2.031 30.688 28.738 -0.135 0.000 1.414 32 Q HN 0.094 nan 8.270 nan 0.000 0.397 33 V N -1.176 118.647 119.914 -0.150 0.000 3.158 33 V HA 0.746 4.867 4.120 0.001 0.000 0.315 33 V C -1.417 174.574 176.094 -0.171 0.000 1.148 33 V CA -0.707 61.536 62.300 -0.096 0.000 1.042 33 V CB 1.605 33.534 31.823 0.176 0.000 1.101 33 V HN 0.846 nan 8.190 nan 0.000 0.448 34 Y N -1.133 119.359 120.300 0.320 0.000 2.576 34 Y HA 0.839 5.389 4.550 0.000 0.000 0.346 34 Y C 0.219 176.226 175.900 0.178 0.000 1.018 34 Y CA -0.694 57.545 58.100 0.232 0.000 1.050 34 Y CB 2.628 41.218 38.460 0.218 0.000 1.280 34 Y HN 0.795 nan 8.280 nan 0.000 0.474 35 T N 1.534 116.229 114.554 0.235 0.000 2.952 35 T HA 0.578 4.929 4.350 0.001 0.000 0.305 35 T C -1.364 173.185 174.700 -0.251 0.000 1.064 35 T CA -0.664 61.431 62.100 -0.008 0.000 1.008 35 T CB 1.648 70.542 68.868 0.044 0.000 1.078 35 T HN 0.327 nan 8.240 nan 0.000 0.459 36 V N 3.156 122.862 119.914 -0.348 0.000 2.581 36 V HA 0.521 4.641 4.120 0.001 0.000 0.303 36 V C -0.271 175.587 176.094 -0.392 0.000 1.041 36 V CA -0.769 61.272 62.300 -0.432 0.000 0.907 36 V CB 1.862 33.477 31.823 -0.347 0.000 0.994 36 V HN 0.801 nan 8.190 nan 0.000 0.442 37 Q N 3.071 122.629 119.800 -0.403 0.000 2.345 37 Q HA 0.712 5.052 4.340 0.001 0.000 0.268 37 Q C -1.141 174.948 176.000 0.149 0.000 1.054 37 Q CA -0.611 55.100 55.803 -0.154 0.000 0.835 37 Q CB 3.259 31.818 28.738 -0.299 0.000 1.339 37 Q HN 0.713 nan 8.270 nan 0.000 0.447 38 I N 0.884 121.618 120.570 0.274 0.000 2.686 38 I HA 0.599 4.769 4.170 0.001 0.000 0.295 38 I C -1.275 174.950 176.117 0.181 0.000 1.114 38 I CA -0.281 61.194 61.300 0.293 0.000 1.038 38 I CB 1.919 40.039 38.000 0.199 0.000 1.238 38 I HN 0.847 nan 8.210 nan 0.000 0.420 39 S N 3.079 118.775 115.700 -0.006 0.000 2.615 39 S HA 0.640 5.111 4.470 0.001 0.000 0.269 39 S C -0.629 173.855 174.600 -0.193 0.000 1.161 39 S CA -0.475 57.538 58.200 -0.311 0.000 0.817 39 S CB 1.668 64.141 63.200 -1.212 0.000 1.131 39 S HN 0.760 nan 8.310 nan 0.000 0.467 40 T N -1.251 113.140 114.554 -0.273 0.000 2.943 40 T HA 0.478 4.828 4.350 0.001 0.000 0.284 40 T C 1.043 175.560 174.700 -0.305 0.000 1.015 40 T CA -0.826 61.077 62.100 -0.328 0.000 1.042 40 T CB 1.402 70.063 68.868 -0.344 0.000 1.055 40 T HN 0.793 nan 8.240 nan 0.000 0.500 41 K N 0.537 120.796 120.400 -0.234 0.000 2.107 41 K HA -0.170 4.150 4.320 0.001 0.000 0.211 41 K C 1.490 177.996 176.600 -0.156 0.000 1.049 41 K CA 1.896 58.084 56.287 -0.165 0.000 0.927 41 K CB -0.474 31.956 32.500 -0.116 0.000 0.714 41 K HN 0.595 nan 8.250 nan 0.000 0.452 42 S N -0.634 114.972 115.700 -0.156 0.000 2.578 42 S HA 0.206 4.677 4.470 0.001 0.000 0.231 42 S C 0.187 174.707 174.600 -0.134 0.000 0.994 42 S CA -0.151 57.977 58.200 -0.120 0.000 0.956 42 S CB 1.240 64.389 63.200 -0.084 0.000 0.870 42 S HN 0.466 nan 8.310 nan 0.000 0.494 43 G N 0.728 109.411 108.800 -0.195 0.000 2.511 43 G HA2 0.467 4.427 3.960 0.001 0.000 0.316 43 G HA3 0.467 4.427 3.960 0.001 0.000 0.316 43 G C -0.969 173.796 174.900 -0.227 0.000 1.210 43 G CA -0.523 44.474 45.100 -0.173 0.000 0.969 43 G HN 0.105 nan 8.290 nan 0.000 0.492 44 D N -0.710 119.614 120.400 -0.125 0.000 2.357 44 D HA 0.142 4.782 4.640 0.001 0.000 0.242 44 D C -0.416 175.823 176.300 -0.101 0.000 1.153 44 D CA 0.342 54.306 54.000 -0.061 0.000 0.918 44 D CB 0.808 41.629 40.800 0.035 0.000 1.181 44 D HN 0.310 nan 8.370 nan 0.000 0.435 45 W N 1.367 122.688 121.300 0.034 0.000 2.311 45 W HA 0.192 4.852 4.660 0.000 0.000 0.310 45 W C 0.620 177.151 176.519 0.021 0.000 1.274 45 W CA -0.558 56.801 57.345 0.023 0.000 1.215 45 W CB 0.691 30.152 29.460 0.002 0.000 1.227 45 W HN -0.224 nan 8.180 nan 0.000 0.523 46 K N 2.816 123.362 120.400 0.243 0.000 2.206 46 K HA 0.461 4.782 4.320 0.001 0.000 0.264 46 K C -0.286 176.389 176.600 0.125 0.000 0.967 46 K CA -0.761 55.623 56.287 0.162 0.000 0.844 46 K CB 1.708 34.278 32.500 0.117 0.000 1.099 46 K HN 0.258 nan 8.250 nan 0.000 0.441 47 S N 2.326 118.104 115.700 0.130 0.000 2.616 47 S HA 0.488 4.958 4.470 0.001 0.000 0.277 47 S C -0.170 174.384 174.600 -0.078 0.000 1.234 47 S CA -0.680 57.556 58.200 0.060 0.000 1.028 47 S CB 0.807 64.139 63.200 0.221 0.000 0.988 47 S HN 0.311 nan 8.310 nan 0.000 0.522 48 K N -0.087 120.037 120.400 -0.460 0.000 2.555 48 K HA 0.368 4.688 4.320 0.001 0.000 0.279 48 K C -0.778 175.261 176.600 -0.935 0.000 0.986 48 K CA -0.776 55.045 56.287 -0.777 0.000 0.880 48 K CB 1.245 33.551 32.500 -0.322 0.000 1.474 48 K HN 0.794 nan 8.250 nan 0.000 0.433 49 c N 1.450 119.526 118.600 -0.874 0.000 4.056 49 c HA -0.155 4.415 4.570 0.001 0.000 0.302 49 c C 0.221 174.098 174.090 -0.355 0.000 1.356 49 c CA -0.149 55.926 56.329 -0.423 0.000 2.074 49 c CB -3.011 39.418 42.510 -0.134 0.000 1.328 49 c HN 0.567 nan 8.230 nan 0.000 0.684 50 F N -0.202 119.719 119.950 -0.048 0.000 2.571 50 F HA 0.346 4.873 4.527 0.000 0.000 0.390 50 F C 1.132 176.889 175.800 -0.071 0.000 1.043 50 F CA 0.153 58.031 58.000 -0.204 0.000 1.164 50 F CB -0.395 38.484 39.000 -0.202 0.000 1.049 50 F HN 0.469 nan 8.300 nan 0.000 0.552 51 Y N 0.195 120.655 120.300 0.267 0.000 3.225 51 Y HA -0.293 4.258 4.550 0.000 0.000 0.211 51 Y C 0.926 176.941 175.900 0.191 0.000 1.223 51 Y CA 0.542 58.768 58.100 0.209 0.000 1.284 51 Y CB -2.431 36.108 38.460 0.131 0.000 1.367 51 Y HN 0.726 nan 8.280 nan 0.000 0.566 52 T N -0.272 114.465 114.554 0.305 0.000 2.904 52 T HA 0.388 4.738 4.350 0.001 0.000 0.290 52 T C 1.301 176.194 174.700 0.322 0.000 1.018 52 T CA 0.215 62.477 62.100 0.270 0.000 1.075 52 T CB 0.884 69.889 68.868 0.229 0.000 0.986 52 T HN 0.443 nan 8.240 nan 0.000 0.523 53 T N 0.397 115.090 114.554 0.231 0.000 3.086 53 T HA 0.223 4.574 4.350 0.001 0.000 0.250 53 T C 0.270 175.089 174.700 0.197 0.000 1.074 53 T CA -0.428 61.801 62.100 0.215 0.000 0.988 53 T CB 0.016 68.957 68.868 0.122 0.000 0.988 53 T HN 0.451 nan 8.240 nan 0.000 0.530 54 D N 3.107 123.593 120.400 0.143 0.000 2.360 54 D HA 0.251 4.891 4.640 0.001 0.000 0.242 54 D C 1.047 177.212 176.300 -0.225 0.000 1.184 54 D CA 0.320 54.295 54.000 -0.043 0.000 0.930 54 D CB 1.189 41.941 40.800 -0.080 0.000 1.161 54 D HN 0.372 nan 8.370 nan 0.000 0.447 55 T N -2.570 111.608 114.554 -0.628 0.000 3.293 55 T HA 0.317 4.668 4.350 0.001 0.000 0.276 55 T C 0.077 173.636 174.700 -1.901 0.000 1.003 55 T CA -0.653 60.555 62.100 -1.486 0.000 0.916 55 T CB -0.386 67.892 68.868 -0.983 0.000 1.134 55 T HN 0.529 nan 8.240 nan 0.000 0.530 56 E N -0.634 118.760 120.200 -1.344 0.000 2.433 56 E HA 0.636 4.987 4.350 0.001 0.000 0.278 56 E C -1.840 174.591 176.600 -0.281 0.000 0.976 56 E CA -1.316 54.624 56.400 -0.767 0.000 0.793 56 E CB 1.704 31.155 29.700 -0.415 0.000 1.311 56 E HN 0.136 nan 8.360 nan 0.000 0.460 57 c N 2.077 120.654 118.600 -0.038 0.000 2.705 57 c HA 0.355 4.925 4.570 0.001 0.000 0.369 57 c C -1.429 172.648 174.090 -0.021 0.000 1.069 57 c CA -0.594 55.757 56.329 0.037 0.000 1.260 57 c CB 0.667 43.262 42.510 0.141 0.000 1.764 57 c HN 0.887 nan 8.230 nan 0.000 0.469 58 D N 3.864 124.248 120.400 -0.028 0.000 2.358 58 D HA 0.267 4.907 4.640 0.001 0.000 0.258 58 D C 0.548 176.845 176.300 -0.005 0.000 1.223 58 D CA 0.219 54.211 54.000 -0.013 0.000 0.886 58 D CB 0.629 41.426 40.800 -0.004 0.000 1.120 58 D HN 0.654 nan 8.370 nan 0.000 0.482 59 L N 3.295 124.530 121.223 0.021 0.000 2.857 59 L HA 0.091 4.432 4.340 0.001 0.000 0.249 59 L C 1.932 178.829 176.870 0.045 0.000 1.172 59 L CA -0.170 54.692 54.840 0.036 0.000 0.980 59 L CB 0.095 42.208 42.059 0.090 0.000 1.299 59 L HN 0.393 nan 8.230 nan 0.000 0.535 60 T N -0.153 114.436 114.554 0.058 0.000 2.624 60 T HA -0.226 4.124 4.350 0.001 0.000 0.268 60 T C 1.298 176.031 174.700 0.056 0.000 1.041 60 T CA 1.987 64.134 62.100 0.078 0.000 1.159 60 T CB -0.121 68.800 68.868 0.089 0.000 0.863 60 T HN 0.322 nan 8.240 nan 0.000 0.434 61 D N 0.571 121.000 120.400 0.048 0.000 2.265 61 D HA -0.067 4.574 4.640 0.001 0.000 0.208 61 D C 2.265 178.577 176.300 0.019 0.000 0.977 61 D CA 0.729 54.755 54.000 0.043 0.000 0.871 61 D CB -0.126 40.704 40.800 0.049 0.000 0.925 61 D HN 0.427 nan 8.370 nan 0.000 0.485 62 E N 0.126 120.321 120.200 -0.010 0.000 2.075 62 E HA -0.037 4.314 4.350 0.001 0.000 0.190 62 E C 2.380 178.896 176.600 -0.140 0.000 0.969 62 E CA 0.238 56.615 56.400 -0.039 0.000 0.815 62 E CB -0.146 29.530 29.700 -0.041 0.000 0.776 62 E HN 0.447 nan 8.360 nan 0.000 0.457 63 I N -0.155 120.256 120.570 -0.265 0.000 2.546 63 I HA -0.137 4.033 4.170 0.001 0.000 0.255 63 I C 2.168 178.244 176.117 -0.068 0.000 1.163 63 I CA 0.838 61.887 61.300 -0.418 0.000 1.457 63 I CB -0.746 37.045 38.000 -0.348 0.000 1.092 63 I HN -0.079 nan 8.210 nan 0.000 0.434 64 V N -1.384 118.518 119.914 -0.020 0.000 3.510 64 V HA 0.042 4.162 4.120 0.001 0.000 0.270 64 V C 2.175 178.251 176.094 -0.030 0.000 1.201 64 V CA 1.011 63.289 62.300 -0.036 0.000 1.166 64 V CB -1.456 30.365 31.823 -0.004 0.000 0.825 64 V HN 0.423 nan 8.190 nan 0.000 0.484 65 K N 0.697 121.105 120.400 0.014 0.000 2.097 65 K HA -0.022 4.298 4.320 0.001 0.000 0.205 65 K C 0.585 177.196 176.600 0.019 0.000 1.050 65 K CA 1.441 57.742 56.287 0.023 0.000 0.938 65 K CB 0.044 32.577 32.500 0.055 0.000 0.718 65 K HN 0.526 nan 8.250 nan 0.000 0.442 66 D N -0.334 120.109 120.400 0.071 0.000 2.337 66 D HA 0.003 4.643 4.640 0.001 0.000 0.238 66 D C 0.537 176.892 176.300 0.091 0.000 1.331 66 D CA -0.212 53.810 54.000 0.036 0.000 0.967 66 D CB 1.349 42.161 40.800 0.019 0.000 1.382 66 D HN -0.098 nan 8.370 nan 0.000 0.549 67 V N 1.683 121.581 119.914 -0.027 0.000 2.913 67 V HA -0.034 4.087 4.120 0.001 0.000 0.260 67 V C 1.506 177.637 176.094 0.062 0.000 1.098 67 V CA 1.059 63.367 62.300 0.013 0.000 1.121 67 V CB -0.490 31.186 31.823 -0.245 0.000 0.714 67 V HN 0.284 nan 8.190 nan 0.000 0.487 68 K N -0.272 120.086 120.400 -0.070 0.000 2.444 68 K HA 0.178 4.499 4.320 0.001 0.000 0.193 68 K C 0.883 177.401 176.600 -0.137 0.000 1.024 68 K CA -0.118 56.087 56.287 -0.138 0.000 1.077 68 K CB 0.105 32.428 32.500 -0.295 0.000 0.833 68 K HN 0.492 nan 8.250 nan 0.000 0.517 69 Q N 0.955 120.664 119.800 -0.152 0.000 2.368 69 Q HA 0.122 4.463 4.340 0.001 0.000 0.237 69 Q C -0.321 175.435 176.000 -0.407 0.000 0.987 69 Q CA 0.515 56.114 55.803 -0.341 0.000 0.896 69 Q CB 1.430 29.825 28.738 -0.572 0.000 1.241 69 Q HN -0.038 nan 8.270 nan 0.000 0.485 70 T N 2.557 116.849 114.554 -0.436 0.000 2.758 70 T HA 0.458 4.808 4.350 0.001 0.000 0.285 70 T C -0.807 173.657 174.700 -0.393 0.000 0.981 70 T CA -0.289 61.629 62.100 -0.303 0.000 0.965 70 T CB 0.077 68.841 68.868 -0.175 0.000 0.927 70 T HN 0.223 nan 8.240 nan 0.000 0.448 71 Y N 2.133 122.404 120.300 -0.048 0.000 2.457 71 Y HA 0.670 5.220 4.550 0.001 0.000 0.333 71 Y C -0.013 175.974 175.900 0.144 0.000 1.119 71 Y CA -1.479 56.639 58.100 0.031 0.000 1.143 71 Y CB 1.181 39.690 38.460 0.082 0.000 1.230 71 Y HN 0.269 nan 8.280 nan 0.000 0.469 72 L N 2.349 123.783 121.223 0.353 0.000 2.409 72 L HA 0.827 5.168 4.340 0.001 0.000 0.272 72 L C -1.070 176.105 176.870 0.508 0.000 0.980 72 L CA -0.508 54.584 54.840 0.421 0.000 0.826 72 L CB 1.230 43.466 42.059 0.295 0.000 1.268 72 L HN 0.818 nan 8.230 nan 0.000 0.407 73 A N 5.925 129.056 122.820 0.519 0.000 2.322 73 A HA 0.979 5.299 4.320 0.001 0.000 0.327 73 A C -0.779 176.913 177.584 0.180 0.000 1.134 73 A CA -0.693 51.536 52.037 0.320 0.000 0.831 73 A CB 1.499 20.538 19.000 0.064 0.000 1.288 73 A HN 0.781 nan 8.150 nan 0.000 0.472 74 R N -0.255 120.243 120.500 -0.002 0.000 2.626 74 R HA 0.655 4.996 4.340 0.001 0.000 0.274 74 R C -2.186 173.930 176.300 -0.307 0.000 1.031 74 R CA -0.685 55.359 56.100 -0.093 0.000 0.898 74 R CB 1.445 31.713 30.300 -0.053 0.000 1.222 74 R HN 0.320 nan 8.270 nan 0.000 0.455 75 V N 3.586 123.328 119.914 -0.287 0.000 2.347 75 V HA 0.416 4.536 4.120 0.001 0.000 0.280 75 V C -0.572 175.484 176.094 -0.063 0.000 1.021 75 V CA -0.634 61.382 62.300 -0.474 0.000 0.847 75 V CB 0.909 32.112 31.823 -1.033 0.000 0.990 75 V HN 0.532 nan 8.190 nan 0.000 0.444 76 F N 2.101 121.905 119.950 -0.243 0.000 2.384 76 F HA 0.492 5.019 4.527 0.000 0.000 0.338 76 F C 0.907 176.571 175.800 -0.227 0.000 1.103 76 F CA -0.872 56.962 58.000 -0.276 0.000 1.157 76 F CB 1.502 40.240 39.000 -0.437 0.000 1.167 76 F HN 0.358 nan 8.300 nan 0.000 0.529 77 S N 3.426 119.053 115.700 -0.122 0.000 2.437 77 S HA 0.596 5.066 4.470 0.001 0.000 0.305 77 S C -1.184 173.230 174.600 -0.310 0.000 1.109 77 S CA -0.434 57.698 58.200 -0.114 0.000 1.099 77 S CB 0.588 63.782 63.200 -0.010 0.000 1.004 77 S HN 0.390 nan 8.310 nan 0.000 0.475 78 Y N 2.137 122.456 120.300 0.032 0.000 2.446 78 Y HA 0.444 4.995 4.550 0.000 0.000 0.345 78 Y C -2.441 173.452 175.900 -0.011 0.000 0.984 78 Y CA -2.503 55.625 58.100 0.047 0.000 1.058 78 Y CB 1.590 40.141 38.460 0.151 0.000 1.220 78 Y HN 0.438 nan 8.280 nan 0.000 0.455 79 P HA 0.160 nan 4.420 nan 0.000 0.278 79 P C -1.040 176.288 177.300 0.046 0.000 1.238 79 P CA -0.482 62.656 63.100 0.063 0.000 0.794 79 P CB 0.780 32.508 31.700 0.048 0.000 0.955 80 A N 2.536 125.364 122.820 0.014 0.000 2.535 80 A HA 0.415 4.736 4.320 0.001 0.000 0.290 80 A C 1.233 178.803 177.584 -0.024 0.000 1.270 80 A CA 1.172 53.206 52.037 -0.005 0.000 0.937 80 A CB -1.659 17.338 19.000 -0.005 0.000 1.096 80 A HN 0.749 nan 8.150 nan 0.000 0.534 81 G N 1.901 110.668 108.800 -0.055 0.000 4.120 81 G HA2 0.138 4.099 3.960 0.001 0.000 0.209 81 G HA3 0.138 4.099 3.960 0.001 0.000 0.209 81 G C 0.055 174.867 174.900 -0.146 0.000 1.430 81 G CA 0.375 45.430 45.100 -0.075 0.000 0.975 81 G HN 0.905 nan 8.290 nan 0.000 0.525 91 E N 1.439 121.609 120.200 -0.049 0.000 2.301 91 E HA 0.403 4.753 4.350 0.001 0.000 0.275 91 E C -1.671 174.842 176.600 -0.145 0.000 1.030 91 E CA -1.204 55.127 56.400 -0.114 0.000 0.852 91 E CB 1.236 30.865 29.700 -0.118 0.000 1.060 91 E HN 0.377 nan 8.360 nan 0.000 0.401 92 P HA 0.058 nan 4.420 nan 0.000 0.272 92 P C -0.671 176.491 177.300 -0.230 0.000 1.240 92 P CA -0.527 62.373 63.100 -0.333 0.000 0.791 92 P CB 0.664 31.936 31.700 -0.713 0.000 0.978 93 L N 2.121 123.238 121.223 -0.176 0.000 2.416 93 L HA 0.219 4.560 4.340 0.001 0.000 0.272 93 L C 0.007 176.856 176.870 -0.035 0.000 1.161 93 L CA 0.278 55.055 54.840 -0.104 0.000 0.845 93 L CB -0.646 41.363 42.059 -0.083 0.000 1.119 93 L HN 0.443 nan 8.230 nan 0.000 0.464 94 Y N 1.449 121.665 120.300 -0.141 0.000 2.670 94 Y HA 0.811 5.361 4.550 0.001 0.000 0.334 94 Y C -1.160 174.719 175.900 -0.036 0.000 1.185 94 Y CA -1.486 56.579 58.100 -0.059 0.000 1.053 94 Y CB 1.328 39.806 38.460 0.032 0.000 1.298 94 Y HN 0.523 nan 8.280 nan 0.000 0.459 95 E N 1.167 121.400 120.200 0.055 0.000 2.292 95 E HA 0.427 4.777 4.350 0.001 0.000 0.272 95 E C -1.881 174.778 176.600 0.099 0.000 0.881 95 E CA -0.663 55.726 56.400 -0.018 0.000 0.754 95 E CB 1.322 31.003 29.700 -0.031 0.000 1.201 95 E HN 0.665 nan 8.360 nan 0.000 0.425 96 N N 1.275 120.045 118.700 0.118 0.000 2.524 96 N HA 0.308 5.048 4.740 0.001 0.000 0.283 96 N C -0.520 175.059 175.510 0.115 0.000 1.142 96 N CA -0.214 52.936 53.050 0.166 0.000 0.984 96 N CB 1.445 40.060 38.487 0.212 0.000 1.155 96 N HN 0.603 nan 8.380 nan 0.000 0.467 97 S N 0.932 116.715 115.700 0.140 0.000 2.707 97 S HA 0.614 5.085 4.470 0.001 0.000 0.276 97 S C -2.514 172.263 174.600 0.295 0.000 1.179 97 S CA -1.022 57.259 58.200 0.136 0.000 0.992 97 S CB 1.278 64.494 63.200 0.027 0.000 1.030 97 S HN 0.328 nan 8.310 nan 0.000 0.554 98 P HA 0.295 nan 4.420 nan 0.000 0.276 98 P C -0.547 177.053 177.300 0.500 0.000 1.252 98 P CA -0.523 62.805 63.100 0.379 0.000 0.802 98 P CB 0.363 32.271 31.700 0.347 0.000 1.035 99 E N -0.116 120.266 120.200 0.304 0.000 2.408 99 E HA 0.229 4.580 4.350 0.001 0.000 0.259 99 E C -0.890 175.791 176.600 0.136 0.000 1.110 99 E CA 0.363 56.898 56.400 0.226 0.000 0.929 99 E CB 0.281 30.052 29.700 0.117 0.000 0.971 99 E HN 0.353 nan 8.360 nan 0.000 0.438 100 F N 0.510 120.319 119.950 -0.236 0.000 2.653 100 F HA 0.181 4.708 4.527 0.000 0.000 0.327 100 F C -1.131 174.526 175.800 -0.238 0.000 1.195 100 F CA -0.436 57.251 58.000 -0.522 0.000 0.993 100 F CB 1.679 39.715 39.000 -1.607 0.000 1.259 100 F HN 0.118 nan 8.300 nan 0.000 0.478 101 T N 8.347 122.471 114.554 -0.717 0.000 2.874 101 T HA 0.246 4.596 4.350 0.001 0.000 0.321 101 T C -2.050 172.236 174.700 -0.689 0.000 1.075 101 T CA -1.297 60.526 62.100 -0.462 0.000 0.966 101 T CB 1.344 70.068 68.868 -0.240 0.000 1.001 101 T HN 0.314 nan 8.240 nan 0.000 0.476 102 P HA -0.217 nan 4.420 nan 0.000 0.216 102 P C 1.149 178.504 177.300 0.091 0.000 1.167 102 P CA 1.096 64.052 63.100 -0.240 0.000 0.914 102 P CB 0.019 31.894 31.700 0.292 0.000 0.793 103 Y N -0.270 120.101 120.300 0.118 0.000 2.241 103 Y HA -0.187 4.363 4.550 0.001 0.000 0.286 103 Y C 1.983 177.968 175.900 0.142 0.000 1.166 103 Y CA 1.465 59.657 58.100 0.153 0.000 1.203 103 Y CB -0.624 37.823 38.460 -0.021 0.000 0.977 103 Y HN -0.147 nan 8.280 nan 0.000 0.529 104 L N -1.077 120.212 121.223 0.111 0.000 2.416 104 L HA 0.013 4.353 4.340 0.001 0.000 0.216 104 L C 1.592 178.421 176.870 -0.069 0.000 1.098 104 L CA 0.817 55.676 54.840 0.031 0.000 0.840 104 L CB -0.091 41.972 42.059 0.007 0.000 0.981 104 L HN 0.149 nan 8.230 nan 0.000 0.462 105 E N -1.457 118.635 120.200 -0.179 0.000 2.465 105 E HA 0.051 4.401 4.350 0.001 0.000 0.209 105 E C 0.601 177.182 176.600 -0.032 0.000 0.951 105 E CA -0.107 56.212 56.400 -0.135 0.000 0.997 105 E CB 0.722 30.292 29.700 -0.217 0.000 1.025 105 E HN 0.060 nan 8.360 nan 0.000 0.500 106 T N 1.847 116.343 114.554 -0.097 0.000 2.928 106 T HA 0.031 4.381 4.350 0.001 0.000 0.305 106 T C 0.189 174.808 174.700 -0.134 0.000 1.035 106 T CA -0.301 61.746 62.100 -0.087 0.000 1.145 106 T CB 0.213 68.823 68.868 -0.430 0.000 0.963 106 T HN -0.025 nan 8.240 nan 0.000 0.545 107 N N 4.060 122.713 118.700 -0.079 0.000 2.518 107 N HA 0.158 4.898 4.740 0.001 0.000 0.266 107 N C -0.221 175.203 175.510 -0.143 0.000 1.196 107 N CA -0.094 52.903 53.050 -0.088 0.000 0.947 107 N CB 0.552 39.015 38.487 -0.040 0.000 1.098 107 N HN 0.546 nan 8.380 nan 0.000 0.450 108 L N 1.212 122.342 121.223 -0.155 0.000 2.331 108 L HA 0.307 4.648 4.340 0.001 0.000 0.278 108 L C 1.556 178.377 176.870 -0.082 0.000 1.106 108 L CA -0.668 54.072 54.840 -0.167 0.000 0.824 108 L CB 0.496 42.419 42.059 -0.227 0.000 1.142 108 L HN 0.460 nan 8.230 nan 0.000 0.443 109 G N 1.930 110.703 108.800 -0.045 0.000 2.636 109 G HA2 0.064 4.024 3.960 0.001 0.000 0.246 109 G HA3 0.064 4.024 3.960 0.001 0.000 0.246 109 G C -0.324 174.588 174.900 0.021 0.000 1.216 109 G CA -0.399 44.697 45.100 -0.007 0.000 0.854 109 G HN 0.706 nan 8.290 nan 0.000 0.572 110 Q N 0.792 120.608 119.800 0.027 0.000 2.271 110 Q HA 0.174 4.514 4.340 0.001 0.000 0.273 110 Q C -2.060 173.977 176.000 0.062 0.000 1.051 110 Q CA -1.096 54.733 55.803 0.044 0.000 0.901 110 Q CB 0.667 29.428 28.738 0.037 0.000 1.174 110 Q HN 0.203 nan 8.270 nan 0.000 0.385 111 P HA 0.251 nan 4.420 nan 0.000 0.277 111 P C -1.219 176.111 177.300 0.050 0.000 1.271 111 P CA -0.419 62.736 63.100 0.090 0.000 0.795 111 P CB 1.016 32.804 31.700 0.147 0.000 1.101 112 T N 0.475 115.039 114.554 0.016 0.000 2.991 112 T HA 0.439 4.789 4.350 0.001 0.000 0.303 112 T C -0.113 174.581 174.700 -0.010 0.000 1.015 112 T CA -0.396 61.712 62.100 0.014 0.000 1.007 112 T CB 0.337 69.213 68.868 0.013 0.000 1.034 112 T HN 0.164 nan 8.240 nan 0.000 0.446 113 I N 3.359 123.941 120.570 0.019 0.000 2.436 113 I HA 0.111 4.281 4.170 0.001 0.000 0.289 113 I C 1.803 177.923 176.117 0.005 0.000 1.083 113 I CA -0.030 61.280 61.300 0.017 0.000 1.372 113 I CB 1.040 39.089 38.000 0.081 0.000 1.408 113 I HN 0.757 nan 8.210 nan 0.000 0.516 114 Q N 4.887 124.665 119.800 -0.038 0.000 2.096 114 Q HA -0.057 4.283 4.340 0.001 0.000 0.197 114 Q C 0.206 176.151 176.000 -0.092 0.000 0.964 114 Q CA 1.017 56.785 55.803 -0.058 0.000 0.838 114 Q CB 0.438 29.133 28.738 -0.072 0.000 0.906 114 Q HN 0.870 nan 8.270 nan 0.000 0.444 115 S N -1.425 114.212 115.700 -0.105 0.000 2.595 115 S HA 0.531 5.001 4.470 0.001 0.000 0.270 115 S C -1.255 173.257 174.600 -0.146 0.000 1.145 115 S CA -1.041 57.026 58.200 -0.222 0.000 0.825 115 S CB 0.801 63.868 63.200 -0.221 0.000 1.107 115 S HN 0.298 nan 8.310 nan 0.000 0.461 116 F N -0.761 119.111 119.950 -0.129 0.000 2.561 116 F HA 0.863 5.391 4.527 0.000 0.000 0.313 116 F C -0.578 175.153 175.800 -0.115 0.000 1.126 116 F CA -0.709 57.167 58.000 -0.208 0.000 0.918 116 F CB 1.622 40.449 39.000 -0.288 0.000 1.199 116 F HN 0.843 nan 8.300 nan 0.000 0.444 117 E N 2.502 122.722 120.200 0.034 0.000 2.256 117 E HA 0.223 4.573 4.350 0.001 0.000 0.268 117 E C -1.652 174.966 176.600 0.030 0.000 0.877 117 E CA -0.860 55.547 56.400 0.011 0.000 0.757 117 E CB 2.122 31.794 29.700 -0.047 0.000 1.183 117 E HN 0.885 nan 8.360 nan 0.000 0.418 118 Q N 3.291 123.123 119.800 0.054 0.000 2.377 118 Q HA 0.266 4.607 4.340 0.001 0.000 0.249 118 Q C -0.871 175.135 176.000 0.009 0.000 1.005 118 Q CA -0.332 55.491 55.803 0.034 0.000 0.912 118 Q CB 0.961 29.735 28.738 0.060 0.000 1.223 118 Q HN 0.325 nan 8.270 nan 0.000 0.459 119 V N 4.469 124.378 119.914 -0.009 0.000 2.615 119 V HA 0.487 4.607 4.120 0.001 0.000 0.308 119 V C 0.755 176.843 176.094 -0.010 0.000 1.257 119 V CA 0.369 62.662 62.300 -0.012 0.000 1.454 119 V CB -0.620 31.190 31.823 -0.021 0.000 1.537 119 V HN 1.041 nan 8.190 nan 0.000 0.566 120 G N 1.822 110.621 108.800 -0.002 0.000 2.659 120 G HA2 -0.232 3.728 3.960 0.001 0.000 0.214 120 G HA3 -0.232 3.728 3.960 0.001 0.000 0.214 120 G C 0.670 175.571 174.900 0.001 0.000 1.191 120 G CA 0.173 45.273 45.100 0.001 0.000 1.141 120 G HN 0.456 nan 8.290 nan 0.000 0.581 121 T N 1.569 116.123 114.554 -0.001 0.000 3.219 121 T HA 0.442 4.792 4.350 0.001 0.000 0.249 121 T C 0.544 175.231 174.700 -0.023 0.000 1.099 121 T CA 1.494 63.594 62.100 -0.000 0.000 0.988 121 T CB -0.602 68.272 68.868 0.010 0.000 0.999 121 T HN 0.505 nan 8.240 nan 0.000 0.550 122 K N 0.174 120.554 120.400 -0.034 0.000 2.443 122 K HA 0.702 5.023 4.320 0.001 0.000 0.251 122 K C -1.533 175.024 176.600 -0.073 0.000 0.972 122 K CA -0.968 55.281 56.287 -0.062 0.000 0.833 122 K CB 2.833 35.304 32.500 -0.048 0.000 1.317 122 K HN -0.121 nan 8.250 nan 0.000 0.441 123 V N 1.496 121.341 119.914 -0.116 0.000 2.656 123 V HA 0.271 4.391 4.120 0.001 0.000 0.307 123 V C -0.653 175.357 176.094 -0.141 0.000 1.051 123 V CA -0.974 61.257 62.300 -0.114 0.000 0.893 123 V CB 1.799 33.542 31.823 -0.132 0.000 0.999 123 V HN 0.747 nan 8.190 nan 0.000 0.426 124 N N 3.417 122.053 118.700 -0.107 0.000 2.425 124 N HA 0.446 5.186 4.740 0.001 0.000 0.268 124 N C -1.360 174.072 175.510 -0.131 0.000 0.991 124 N CA -0.216 52.773 53.050 -0.101 0.000 0.931 124 N CB 1.871 40.315 38.487 -0.072 0.000 1.130 124 N HN 0.413 nan 8.380 nan 0.000 0.493 125 V N 3.156 122.988 119.914 -0.136 0.000 2.370 125 V HA 0.310 4.430 4.120 0.001 0.000 0.283 125 V C 0.171 176.258 176.094 -0.012 0.000 1.023 125 V CA -0.476 61.728 62.300 -0.161 0.000 0.857 125 V CB 1.394 32.996 31.823 -0.368 0.000 0.985 125 V HN 0.594 nan 8.190 nan 0.000 0.443 126 T N 4.633 119.151 114.554 -0.060 0.000 2.794 126 T HA 0.525 4.875 4.350 0.001 0.000 0.280 126 T C -0.162 174.483 174.700 -0.092 0.000 0.987 126 T CA -0.339 61.712 62.100 -0.082 0.000 0.993 126 T CB 1.623 70.433 68.868 -0.098 0.000 0.939 126 T HN 0.342 nan 8.240 nan 0.000 0.449 127 V N 3.347 123.162 119.914 -0.164 0.000 2.509 127 V HA 0.289 4.409 4.120 0.001 0.000 0.284 127 V C 0.665 176.623 176.094 -0.226 0.000 1.047 127 V CA -0.852 61.295 62.300 -0.253 0.000 0.952 127 V CB 1.316 32.776 31.823 -0.606 0.000 0.988 127 V HN 0.859 nan 8.190 nan 0.000 0.469 128 E N 3.120 123.229 120.200 -0.153 0.000 2.384 128 E HA 0.033 4.384 4.350 0.001 0.000 0.266 128 E C -0.598 175.953 176.600 -0.082 0.000 1.012 128 E CA -0.731 55.614 56.400 -0.090 0.000 0.901 128 E CB 0.567 30.239 29.700 -0.047 0.000 0.967 128 E HN 0.648 nan 8.360 nan 0.000 0.435 129 D N 4.364 124.744 120.400 -0.033 0.000 2.487 129 D HA -0.026 4.614 4.640 0.001 0.000 0.243 129 D C -0.438 175.899 176.300 0.061 0.000 1.154 129 D CA 0.718 54.733 54.000 0.025 0.000 0.876 129 D CB 0.581 41.407 40.800 0.043 0.000 1.161 129 D HN 0.420 nan 8.370 nan 0.000 0.478 130 E N 2.147 122.418 120.200 0.118 0.000 2.105 130 E HA 0.094 4.444 4.350 0.001 0.000 0.285 130 E C 0.271 176.947 176.600 0.126 0.000 1.055 130 E CA -0.480 55.993 56.400 0.122 0.000 0.843 130 E CB 0.846 30.648 29.700 0.171 0.000 1.067 130 E HN 0.323 nan 8.360 nan 0.000 0.398 131 R N 1.308 121.863 120.500 0.091 0.000 2.490 131 R HA 0.301 4.641 4.340 0.001 0.000 0.278 131 R C 0.268 176.616 176.300 0.080 0.000 1.069 131 R CA -0.502 55.658 56.100 0.100 0.000 1.080 131 R CB 0.600 30.957 30.300 0.095 0.000 1.030 131 R HN 0.311 nan 8.270 nan 0.000 0.491 132 T N -0.807 113.832 114.554 0.141 0.000 2.919 132 T HA 0.262 4.613 4.350 0.001 0.000 0.282 132 T C 0.851 175.613 174.700 0.105 0.000 1.020 132 T CA -1.154 61.060 62.100 0.190 0.000 0.994 132 T CB 0.955 70.064 68.868 0.402 0.000 1.180 132 T HN 0.379 nan 8.240 nan 0.000 0.566 133 L N 0.781 122.107 121.223 0.173 0.000 2.591 133 L HA 0.263 4.603 4.340 0.001 0.000 0.228 133 L C 0.422 177.468 176.870 0.294 0.000 1.133 133 L CA 0.407 55.339 54.840 0.154 0.000 0.880 133 L CB -0.441 41.702 42.059 0.140 0.000 1.033 133 L HN 0.522 nan 8.230 nan 0.000 0.450 134 V N 2.877 122.913 119.914 0.204 0.000 2.470 134 V HA 0.141 4.261 4.120 0.001 0.000 0.276 134 V C 0.829 177.022 176.094 0.165 0.000 1.040 134 V CA -0.427 61.921 62.300 0.079 0.000 1.008 134 V CB 0.666 32.416 31.823 -0.122 0.000 0.990 134 V HN 0.396 nan 8.190 nan 0.000 0.477 135 R N 4.890 125.439 120.500 0.082 0.000 2.758 135 R HA 0.767 5.107 4.340 0.001 0.000 0.265 135 R C -0.049 176.214 176.300 -0.062 0.000 1.016 135 R CA -0.881 55.196 56.100 -0.040 0.000 1.040 135 R CB 2.230 32.402 30.300 -0.213 0.000 1.152 135 R HN 0.627 nan 8.270 nan 0.000 0.503 136 R N 0.245 120.690 120.500 -0.092 0.000 3.757 136 R HA 0.120 4.460 4.340 0.001 0.000 0.109 136 R C -0.289 175.966 176.300 -0.076 0.000 1.342 136 R CA -0.208 55.852 56.100 -0.067 0.000 1.027 136 R CB 0.218 30.493 30.300 -0.041 0.000 1.038 136 R HN 0.735 nan 8.270 nan 0.000 0.403 137 N N 2.092 120.751 118.700 -0.068 0.000 3.111 137 N HA 0.074 4.814 4.740 0.001 0.000 0.302 137 N C -0.606 174.851 175.510 -0.087 0.000 1.317 137 N CA 0.332 53.344 53.050 -0.063 0.000 1.151 137 N CB 0.216 38.677 38.487 -0.043 0.000 1.456 137 N HN 0.445 nan 8.380 nan 0.000 0.547 138 N N -0.915 117.712 118.700 -0.122 0.000 2.800 138 N HA -0.215 4.525 4.740 0.001 0.000 0.250 138 N C -1.096 174.274 175.510 -0.234 0.000 1.078 138 N CA 1.523 54.476 53.050 -0.162 0.000 0.804 138 N CB -1.402 37.023 38.487 -0.102 0.000 1.135 138 N HN 0.514 nan 8.380 nan 0.000 0.565 139 T N -3.311 111.106 114.554 -0.229 0.000 2.932 139 T HA 0.676 5.026 4.350 0.001 0.000 0.289 139 T C -0.168 174.364 174.700 -0.279 0.000 1.039 139 T CA -0.787 61.184 62.100 -0.215 0.000 1.024 139 T CB 1.039 69.864 68.868 -0.071 0.000 1.090 139 T HN 0.069 nan 8.240 nan 0.000 0.496 140 F N 1.093 121.057 119.950 0.023 0.000 2.408 140 F HA 0.494 5.021 4.527 0.000 0.000 0.344 140 F C 0.487 176.309 175.800 0.037 0.000 1.112 140 F CA -1.462 56.557 58.000 0.032 0.000 1.096 140 F CB 0.951 39.978 39.000 0.045 0.000 1.129 140 F HN 0.388 nan 8.300 nan 0.000 0.486 141 L N 2.964 124.327 121.223 0.233 0.000 2.417 141 L HA 0.277 4.618 4.340 0.001 0.000 0.268 141 L C 0.715 177.693 176.870 0.180 0.000 1.158 141 L CA -0.470 54.461 54.840 0.152 0.000 0.819 141 L CB 0.835 42.947 42.059 0.089 0.000 1.112 141 L HN 0.729 nan 8.230 nan 0.000 0.458 142 S N 1.966 117.759 115.700 0.155 0.000 2.655 142 S HA 0.274 4.744 4.470 0.001 0.000 0.265 142 S C 1.052 175.783 174.600 0.219 0.000 1.240 142 S CA -0.793 57.510 58.200 0.171 0.000 0.986 142 S CB 1.018 64.304 63.200 0.143 0.000 0.985 142 S HN 0.594 nan 8.310 nan 0.000 0.562 143 L N 0.145 121.519 121.223 0.252 0.000 2.083 143 L HA -0.047 4.293 4.340 0.001 0.000 0.209 143 L C 3.048 180.124 176.870 0.343 0.000 1.083 143 L CA 1.431 56.475 54.840 0.340 0.000 0.752 143 L CB -0.419 41.780 42.059 0.233 0.000 0.899 143 L HN 0.802 nan 8.230 nan 0.000 0.433 144 R N -0.009 120.635 120.500 0.240 0.000 2.092 144 R HA -0.159 4.181 4.340 0.001 0.000 0.231 144 R C 1.816 178.218 176.300 0.169 0.000 1.119 144 R CA 1.447 57.666 56.100 0.198 0.000 0.970 144 R CB -0.019 30.380 30.300 0.164 0.000 0.864 144 R HN 0.290 nan 8.270 nan 0.000 0.440 145 D N -0.279 120.208 120.400 0.144 0.000 2.123 145 D HA -0.139 4.501 4.640 0.001 0.000 0.196 145 D C 1.826 178.174 176.300 0.079 0.000 0.992 145 D CA 1.286 55.343 54.000 0.095 0.000 0.833 145 D CB -0.023 40.825 40.800 0.080 0.000 0.954 145 D HN 0.114 nan 8.370 nan 0.000 0.455 146 V N -0.074 119.902 119.914 0.103 0.000 2.346 146 V HA -0.134 3.986 4.120 0.001 0.000 0.244 146 V C 2.029 178.130 176.094 0.010 0.000 1.037 146 V CA 1.162 63.464 62.300 0.004 0.000 1.029 146 V CB -0.443 31.344 31.823 -0.059 0.000 0.663 146 V HN 0.051 nan 8.190 nan 0.000 0.454 147 F N 0.248 120.302 119.950 0.173 0.000 2.335 147 F HA 0.396 4.923 4.527 0.001 0.000 0.296 147 F C 1.917 177.798 175.800 0.135 0.000 1.091 147 F CA 0.919 59.012 58.000 0.156 0.000 1.399 147 F CB -0.672 38.313 39.000 -0.024 0.000 1.067 147 F HN 0.300 nan 8.300 nan 0.000 0.520 148 G N 1.456 110.402 108.800 0.244 0.000 2.583 148 G HA2 -0.442 3.518 3.960 0.001 0.000 0.292 148 G HA3 -0.442 3.518 3.960 0.001 0.000 0.292 148 G C 1.221 176.198 174.900 0.129 0.000 1.203 148 G CA 0.619 45.809 45.100 0.150 0.000 0.987 148 G HN 0.432 nan 8.290 nan 0.000 0.554 149 K N 0.496 120.957 120.400 0.102 0.000 2.442 149 K HA 0.045 4.365 4.320 0.001 0.000 0.198 149 K C 1.375 178.020 176.600 0.075 0.000 1.042 149 K CA 1.787 58.116 56.287 0.069 0.000 0.958 149 K CB -0.002 32.529 32.500 0.052 0.000 0.766 149 K HN 0.344 nan 8.250 nan 0.000 0.474 150 D N 1.038 121.523 120.400 0.142 0.000 2.269 150 D HA -0.025 4.615 4.640 0.001 0.000 0.208 150 D C 0.144 176.447 176.300 0.004 0.000 0.963 150 D CA 0.559 54.644 54.000 0.141 0.000 0.864 150 D CB 0.065 41.066 40.800 0.334 0.000 0.936 150 D HN 0.172 nan 8.370 nan 0.000 0.505 151 L N 1.204 122.417 121.223 -0.017 0.000 2.282 151 L HA 0.395 4.736 4.340 0.001 0.000 0.288 151 L C -0.413 176.336 176.870 -0.201 0.000 1.033 151 L CA -0.637 54.079 54.840 -0.207 0.000 0.807 151 L CB 0.899 42.824 42.059 -0.223 0.000 1.209 151 L HN -0.065 nan 8.230 nan 0.000 0.423 152 I N 1.191 121.594 120.570 -0.277 0.000 3.002 152 I HA 0.593 4.763 4.170 0.001 0.000 0.310 152 I C -1.596 174.320 176.117 -0.336 0.000 1.087 152 I CA -0.775 60.406 61.300 -0.199 0.000 1.017 152 I CB 2.105 40.058 38.000 -0.079 0.000 1.226 152 I HN 0.488 nan 8.210 nan 0.000 0.443 153 Y N 1.123 121.418 120.300 -0.009 0.000 2.429 153 Y HA 0.647 5.197 4.550 0.001 0.000 0.342 153 Y C -0.137 175.924 175.900 0.267 0.000 1.004 153 Y CA -0.535 57.621 58.100 0.093 0.000 1.075 153 Y CB 2.562 41.078 38.460 0.095 0.000 1.214 153 Y HN 0.555 nan 8.280 nan 0.000 0.455 154 T N 4.342 119.107 114.554 0.352 0.000 2.829 154 T HA 0.550 4.900 4.350 0.001 0.000 0.280 154 T C -1.498 173.122 174.700 -0.134 0.000 0.999 154 T CA -0.595 61.591 62.100 0.143 0.000 0.983 154 T CB 1.292 70.120 68.868 -0.067 0.000 0.968 154 T HN 0.419 nan 8.240 nan 0.000 0.446 155 L N 3.052 124.045 121.223 -0.384 0.000 2.346 155 L HA 0.666 5.007 4.340 0.001 0.000 0.276 155 L C -1.855 174.966 176.870 -0.081 0.000 1.006 155 L CA -0.650 53.866 54.840 -0.540 0.000 0.817 155 L CB 1.023 42.320 42.059 -1.270 0.000 1.272 155 L HN 0.522 nan 8.230 nan 0.000 0.421 156 Y N 5.465 125.844 120.300 0.132 0.000 2.334 156 Y HA 0.543 5.093 4.550 0.001 0.000 0.336 156 Y C -0.747 175.367 175.900 0.358 0.000 0.960 156 Y CA -0.970 57.289 58.100 0.265 0.000 1.164 156 Y CB 0.983 39.626 38.460 0.306 0.000 1.155 156 Y HN 0.570 nan 8.280 nan 0.000 0.478 157 Y N 1.294 121.808 120.300 0.357 0.000 2.512 157 Y HA 0.842 5.393 4.550 0.000 0.000 0.348 157 Y C -1.263 174.826 175.900 0.315 0.000 0.990 157 Y CA -2.325 55.870 58.100 0.157 0.000 1.033 157 Y CB 1.273 39.868 38.460 0.225 0.000 1.259 157 Y HN 0.581 nan 8.280 nan 0.000 0.461 167 T N 0.840 115.396 114.554 0.004 0.000 2.893 167 T HA 0.819 5.169 4.350 0.001 0.000 0.293 167 T C -1.375 173.546 174.700 0.368 0.000 1.027 167 T CA -0.402 61.870 62.100 0.286 0.000 0.988 167 T CB 2.165 71.196 68.868 0.271 0.000 1.043 167 T HN 0.309 nan 8.240 nan 0.000 0.461 168 A N 2.676 125.688 122.820 0.321 0.000 2.539 168 A HA 0.869 5.189 4.320 0.001 0.000 0.296 168 A C -1.323 176.449 177.584 0.313 0.000 1.073 168 A CA -0.943 51.264 52.037 0.284 0.000 0.700 168 A CB 1.536 20.675 19.000 0.232 0.000 1.296 168 A HN 0.708 nan 8.150 nan 0.000 0.405 169 K N 0.223 120.841 120.400 0.363 0.000 2.464 169 K HA 0.736 5.056 4.320 0.001 0.000 0.253 169 K C -1.132 175.605 176.600 0.228 0.000 0.933 169 K CA -0.542 55.962 56.287 0.361 0.000 0.801 169 K CB 2.479 35.091 32.500 0.186 0.000 1.271 169 K HN 0.666 nan 8.250 nan 0.000 0.430 170 T N 0.078 114.677 114.554 0.075 0.000 2.903 170 T HA 0.279 4.629 4.350 0.001 0.000 0.299 170 T C -0.209 174.441 174.700 -0.084 0.000 1.093 170 T CA -0.628 61.382 62.100 -0.149 0.000 1.002 170 T CB 1.043 69.555 68.868 -0.592 0.000 1.127 170 T HN 0.480 nan 8.240 nan 0.000 0.488 171 N N 1.331 119.989 118.700 -0.071 0.000 2.336 171 N HA 0.130 4.870 4.740 0.001 0.000 0.189 171 N C 0.912 176.405 175.510 -0.028 0.000 1.113 171 N CA 0.452 53.481 53.050 -0.035 0.000 0.858 171 N CB 0.409 38.884 38.487 -0.020 0.000 0.970 171 N HN 0.845 nan 8.380 nan 0.000 0.471 172 T N -2.571 111.942 114.554 -0.069 0.000 2.688 172 T HA 0.344 4.694 4.350 0.001 0.000 0.249 172 T C 0.354 175.025 174.700 -0.049 0.000 0.944 172 T CA -0.458 61.610 62.100 -0.052 0.000 1.058 172 T CB 0.527 69.339 68.868 -0.094 0.000 1.673 172 T HN -0.259 nan 8.240 nan 0.000 0.565 173 N N 0.466 119.091 118.700 -0.125 0.000 2.282 173 N HA 0.364 5.104 4.740 0.001 0.000 0.240 173 N C -0.956 174.347 175.510 -0.344 0.000 1.182 173 N CA -0.219 52.687 53.050 -0.241 0.000 0.874 173 N CB 0.559 38.925 38.487 -0.202 0.000 1.126 173 N HN 0.554 nan 8.380 nan 0.000 0.516 174 E N -0.361 119.592 120.200 -0.412 0.000 2.293 174 E HA 0.421 4.771 4.350 0.001 0.000 0.270 174 E C -1.192 175.073 176.600 -0.559 0.000 0.879 174 E CA -0.629 55.548 56.400 -0.371 0.000 0.756 174 E CB 1.803 31.386 29.700 -0.195 0.000 1.208 174 E HN -0.036 nan 8.360 nan 0.000 0.428 175 F N 1.999 121.872 119.950 -0.128 0.000 2.520 175 F HA 0.427 4.954 4.527 0.001 0.000 0.322 175 F C -0.371 175.331 175.800 -0.165 0.000 1.103 175 F CA -0.887 57.030 58.000 -0.138 0.000 0.926 175 F CB 1.449 40.340 39.000 -0.182 0.000 1.154 175 F HN 0.139 nan 8.300 nan 0.000 0.453 176 L N 6.231 127.474 121.223 0.034 0.000 2.401 176 L HA 0.572 4.912 4.340 0.001 0.000 0.263 176 L C -0.976 175.861 176.870 -0.055 0.000 1.004 176 L CA -0.462 54.356 54.840 -0.036 0.000 0.881 176 L CB 0.760 42.799 42.059 -0.033 0.000 1.219 176 L HN 0.676 nan 8.230 nan 0.000 0.441 177 I N -0.079 120.406 120.570 -0.142 0.000 2.648 177 I HA 0.531 4.701 4.170 0.001 0.000 0.304 177 I C -0.477 175.548 176.117 -0.153 0.000 1.009 177 I CA -0.809 60.370 61.300 -0.202 0.000 1.114 177 I CB 1.838 39.506 38.000 -0.553 0.000 1.293 177 I HN 0.280 nan 8.210 nan 0.000 0.449 178 D N 4.649 125.007 120.400 -0.070 0.000 2.277 178 D HA 0.400 5.040 4.640 0.001 0.000 0.249 178 D C -0.182 176.082 176.300 -0.060 0.000 1.134 178 D CA 0.035 54.016 54.000 -0.032 0.000 0.863 178 D CB 2.094 42.915 40.800 0.035 0.000 1.143 178 D HN 0.527 nan 8.370 nan 0.000 0.458 179 V N -0.629 119.218 119.914 -0.113 0.000 2.769 179 V HA 0.464 4.584 4.120 0.001 0.000 0.312 179 V C -0.206 175.913 176.094 0.042 0.000 1.061 179 V CA -1.085 61.096 62.300 -0.198 0.000 0.931 179 V CB 2.334 33.868 31.823 -0.481 0.000 1.010 179 V HN 0.161 nan 8.190 nan 0.000 0.433 180 D N 2.039 122.580 120.400 0.235 0.000 2.348 180 D HA 0.251 4.891 4.640 0.001 0.000 0.253 180 D C 0.073 176.474 176.300 0.168 0.000 1.161 180 D CA -0.004 54.117 54.000 0.203 0.000 0.876 180 D CB 1.211 42.142 40.800 0.219 0.000 1.160 180 D HN 0.638 nan 8.370 nan 0.000 0.459 181 K N 0.745 121.205 120.400 0.101 0.000 2.476 181 K HA 0.026 4.347 4.320 0.001 0.000 0.273 181 K C 1.373 178.022 176.600 0.081 0.000 1.056 181 K CA 1.196 57.528 56.287 0.076 0.000 1.150 181 K CB -0.183 32.350 32.500 0.054 0.000 0.838 181 K HN 0.688 nan 8.250 nan 0.000 0.486 182 G N 2.541 111.388 108.800 0.078 0.000 2.257 182 G HA2 -0.332 3.629 3.960 0.001 0.000 0.267 182 G HA3 -0.332 3.629 3.960 0.001 0.000 0.267 182 G C -0.148 174.802 174.900 0.083 0.000 0.984 182 G CA 0.430 45.572 45.100 0.071 0.000 0.626 182 G HN 0.642 nan 8.290 nan 0.000 0.540 183 E N 0.982 121.256 120.200 0.123 0.000 2.354 183 E HA 0.265 4.615 4.350 0.001 0.000 0.269 183 E C -0.233 176.460 176.600 0.156 0.000 1.036 183 E CA -0.543 55.919 56.400 0.103 0.000 0.876 183 E CB 0.414 30.154 29.700 0.068 0.000 1.009 183 E HN 0.224 nan 8.360 nan 0.000 0.416 184 N N 1.848 120.561 118.700 0.022 0.000 2.444 184 N HA 0.181 4.921 4.740 0.001 0.000 0.271 184 N C -1.235 174.191 175.510 -0.141 0.000 1.069 184 N CA 0.087 53.131 53.050 -0.010 0.000 0.965 184 N CB 0.369 38.820 38.487 -0.061 0.000 1.092 184 N HN 0.301 nan 8.380 nan 0.000 0.476 185 Y N 0.190 120.269 120.300 -0.369 0.000 2.509 185 Y HA 0.440 4.990 4.550 0.001 0.000 0.341 185 Y C 0.276 175.451 175.900 -1.208 0.000 1.038 185 Y CA -0.670 57.034 58.100 -0.661 0.000 1.089 185 Y CB 1.371 39.479 38.460 -0.587 0.000 1.241 185 Y HN 0.347 nan 8.280 nan 0.000 0.468 186 c N 2.744 120.552 118.600 -1.319 0.000 2.454 186 c HA 0.762 5.333 4.570 0.001 0.000 0.336 186 c C -0.879 172.145 174.090 -1.777 0.000 1.189 186 c CA -0.972 54.435 56.329 -1.537 0.000 1.877 186 c CB 0.072 41.721 42.510 -1.434 0.000 2.348 186 c HN 0.617 nan 8.230 nan 0.000 0.508 187 F N 0.572 120.109 119.950 -0.687 0.000 2.629 187 F HA 0.719 5.246 4.527 0.001 0.000 0.316 187 F C 0.161 175.823 175.800 -0.230 0.000 1.081 187 F CA -0.631 57.115 58.000 -0.424 0.000 0.954 187 F CB 1.536 40.367 39.000 -0.281 0.000 1.337 187 F HN 0.462 nan 8.300 nan 0.000 0.474 188 S N 0.997 116.785 115.700 0.147 0.000 2.563 188 S HA 0.704 5.174 4.470 0.001 0.000 0.279 188 S C -1.559 173.084 174.600 0.072 0.000 1.155 188 S CA -0.669 57.634 58.200 0.172 0.000 0.928 188 S CB 1.027 64.428 63.200 0.334 0.000 1.107 188 S HN 0.925 nan 8.310 nan 0.000 0.462 189 V N 2.241 122.177 119.914 0.037 0.000 3.019 189 V HA 0.811 4.932 4.120 0.001 0.000 0.317 189 V C -0.781 175.336 176.094 0.038 0.000 1.094 189 V CA -0.601 61.694 62.300 -0.007 0.000 1.000 189 V CB 1.777 33.641 31.823 0.068 0.000 1.060 189 V HN 0.879 nan 8.190 nan 0.000 0.443 190 Q N 0.725 120.557 119.800 0.052 0.000 2.345 190 Q HA 0.741 5.081 4.340 0.001 0.000 0.275 190 Q C -0.857 175.211 176.000 0.114 0.000 1.063 190 Q CA -0.725 55.112 55.803 0.057 0.000 0.819 190 Q CB 2.493 31.199 28.738 -0.054 0.000 1.356 190 Q HN 1.245 nan 8.270 nan 0.000 0.418 191 A N 1.889 124.727 122.820 0.029 0.000 2.331 191 A HA 0.686 5.007 4.320 0.001 0.000 0.283 191 A C -0.690 176.743 177.584 -0.252 0.000 1.142 191 A CA -0.253 51.632 52.037 -0.254 0.000 0.812 191 A CB 0.615 19.474 19.000 -0.236 0.000 1.074 191 A HN 0.400 nan 8.150 nan 0.000 0.497 192 V N 3.540 123.256 119.914 -0.330 0.000 2.760 192 V HA 0.375 4.495 4.120 0.001 0.000 0.309 192 V C -0.907 175.008 176.094 -0.298 0.000 1.077 192 V CA -0.525 61.629 62.300 -0.244 0.000 0.910 192 V CB 1.939 33.678 31.823 -0.141 0.000 1.008 192 V HN 0.707 nan 8.190 nan 0.000 0.424 193 I N 5.260 125.665 120.570 -0.275 0.000 2.460 193 I HA 0.324 4.494 4.170 0.001 0.000 0.277 193 I C -1.785 174.250 176.117 -0.137 0.000 1.057 193 I CA -2.423 58.718 61.300 -0.264 0.000 1.179 193 I CB 1.155 38.940 38.000 -0.358 0.000 1.329 193 I HN 0.389 nan 8.210 nan 0.000 0.478 194 P HA -0.164 nan 4.420 nan 0.000 0.217 194 P C 1.639 178.925 177.300 -0.023 0.000 1.148 194 P CA 1.338 64.411 63.100 -0.044 0.000 0.828 194 P CB 0.271 31.955 31.700 -0.026 0.000 0.783 195 S N -1.805 113.888 115.700 -0.012 0.000 2.481 195 S HA -0.026 4.445 4.470 0.001 0.000 0.231 195 S C 1.024 175.628 174.600 0.007 0.000 0.996 195 S CA 0.238 58.445 58.200 0.011 0.000 0.942 195 S CB -0.649 62.576 63.200 0.041 0.000 0.768 195 S HN 0.076 nan 8.310 nan 0.000 0.520 196 R N 1.175 121.666 120.500 -0.015 0.000 2.531 196 R HA 0.332 4.673 4.340 0.001 0.000 0.273 196 R C 1.385 177.677 176.300 -0.013 0.000 1.070 196 R CA 0.540 56.630 56.100 -0.016 0.000 1.112 196 R CB 0.610 30.882 30.300 -0.046 0.000 1.049 196 R HN 0.485 nan 8.270 nan 0.000 0.508 197 T N -2.417 112.134 114.554 -0.006 0.000 3.034 197 T HA 0.134 4.484 4.350 0.001 0.000 0.248 197 T C 0.795 175.493 174.700 -0.003 0.000 1.040 197 T CA -0.029 62.070 62.100 -0.001 0.000 1.107 197 T CB 0.437 69.308 68.868 0.005 0.000 0.932 197 T HN 0.190 nan 8.240 nan 0.000 0.474 198 V N 2.002 121.913 119.914 -0.005 0.000 2.715 198 V HA 0.472 4.592 4.120 0.001 0.000 0.310 198 V C 0.242 176.326 176.094 -0.016 0.000 1.054 198 V CA -0.986 61.312 62.300 -0.002 0.000 0.928 198 V CB 1.049 32.877 31.823 0.009 0.000 1.007 198 V HN 0.605 nan 8.190 nan 0.000 0.437 199 N N 1.486 120.177 118.700 -0.015 0.000 2.721 199 N HA -0.224 4.517 4.740 0.001 0.000 0.249 199 N C 1.507 176.978 175.510 -0.065 0.000 1.072 199 N CA 0.945 53.977 53.050 -0.031 0.000 0.710 199 N CB -0.304 38.167 38.487 -0.026 0.000 0.993 199 N HN 0.824 nan 8.380 nan 0.000 0.547 200 R N -0.614 119.850 120.500 -0.059 0.000 2.236 200 R HA 0.024 4.364 4.340 0.001 0.000 0.208 200 R C -0.141 176.093 176.300 -0.110 0.000 1.036 200 R CA 0.806 56.853 56.100 -0.088 0.000 1.001 200 R CB 0.051 30.313 30.300 -0.062 0.000 0.896 200 R HN 0.195 nan 8.270 nan 0.000 0.464 201 K N 1.407 121.761 120.400 -0.078 0.000 2.318 201 K HA 0.252 4.572 4.320 0.001 0.000 0.249 201 K C -0.505 176.058 176.600 -0.063 0.000 0.942 201 K CA -0.641 55.602 56.287 -0.073 0.000 0.808 201 K CB 2.217 34.701 32.500 -0.026 0.000 1.189 201 K HN 0.104 nan 8.250 nan 0.000 0.428 202 S N -0.109 115.553 115.700 -0.063 0.000 2.686 202 S HA 0.247 4.717 4.470 0.001 0.000 0.270 202 S C 0.464 175.067 174.600 0.004 0.000 1.194 202 S CA -0.663 57.516 58.200 -0.036 0.000 0.990 202 S CB 0.598 63.782 63.200 -0.027 0.000 1.029 202 S HN 0.638 nan 8.310 nan 0.000 0.560 203 T N -1.094 113.471 114.554 0.019 0.000 2.828 203 T HA 0.346 4.697 4.350 0.001 0.000 0.290 203 T C -0.568 174.169 174.700 0.061 0.000 1.019 203 T CA -0.656 61.468 62.100 0.040 0.000 1.031 203 T CB -0.331 68.559 68.868 0.036 0.000 1.001 203 T HN 0.619 nan 8.240 nan 0.000 0.531 204 D N 1.410 121.861 120.400 0.086 0.000 2.399 204 D HA 0.348 4.989 4.640 0.001 0.000 0.241 204 D C 0.597 176.957 176.300 0.100 0.000 1.133 204 D CA 0.092 54.160 54.000 0.112 0.000 0.890 204 D CB 0.528 41.428 40.800 0.166 0.000 1.201 204 D HN 0.741 nan 8.370 nan 0.000 0.432 205 S N 1.386 117.147 115.700 0.103 0.000 2.614 205 S HA 0.440 4.911 4.470 0.001 0.000 0.265 205 S C -2.471 172.192 174.600 0.104 0.000 1.303 205 S CA -1.387 56.868 58.200 0.091 0.000 1.000 205 S CB 0.848 64.097 63.200 0.081 0.000 0.935 205 S HN 0.109 nan 8.310 nan 0.000 0.551 206 P HA 0.186 nan 4.420 nan 0.000 0.268 206 P C -0.831 176.538 177.300 0.115 0.000 1.205 206 P CA -0.387 62.771 63.100 0.097 0.000 0.771 206 P CB 0.365 32.113 31.700 0.079 0.000 0.858 207 V N 4.396 124.387 119.914 0.129 0.000 2.572 207 V HA 0.063 4.184 4.120 0.001 0.000 0.291 207 V C 0.633 176.774 176.094 0.078 0.000 1.039 207 V CA 0.548 62.919 62.300 0.120 0.000 1.055 207 V CB 0.062 31.998 31.823 0.188 0.000 0.969 207 V HN 0.496 nan 8.190 nan 0.000 0.482 208 E N 3.195 123.430 120.200 0.059 0.000 2.210 208 E HA 0.500 4.850 4.350 0.001 0.000 0.266 208 E C -1.171 175.368 176.600 -0.100 0.000 0.883 208 E CA -0.348 56.110 56.400 0.096 0.000 0.761 208 E CB 2.049 31.917 29.700 0.281 0.000 1.156 208 E HN 0.671 nan 8.360 nan 0.000 0.412 209 c N 2.218 120.721 118.600 -0.161 0.000 2.667 209 c HA 0.563 5.133 4.570 0.001 0.000 0.323 209 c C 0.811 174.674 174.090 -0.379 0.000 1.214 209 c CA -0.773 55.322 56.329 -0.390 0.000 1.721 209 c CB 0.874 43.223 42.510 -0.268 0.000 2.275 209 c HN 0.731 nan 8.230 nan 0.000 0.491 210 M N 0.000 119.335 119.600 -0.441 0.000 2.572 210 M HA 0.000 4.480 4.480 0.001 0.000 0.227 210 M CA 0.000 55.196 55.300 -0.173 0.000 0.988 210 M CB 0.000 32.540 32.600 -0.099 0.000 1.302 210 M HN 0.000 nan 8.290 nan 0.000 0.411