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 2zcn_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKDKIIDNAI TLFSEKGYDG TTLDDISKSV NIKKASLYYH YDNKEEIYRK DATA SEQUENCE SVENCFNYFI DFLLRNHDDN YSIDGLYQFL FKFIFDVDER YIKLYVQLSS DATA SEQUENCE APEALNSEIK HHLQEINTTL HDELIKYYDP THIALDKEDF INLILLFLET DATA SEQUENCE WYFRASFSQK FGIIEDSKNR FKDQVYSLLN VFLK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.388 176.300 0.146 0.000 1.140 1 M CA 0.000 55.362 55.300 0.104 0.000 0.988 1 M CB 0.000 32.665 32.600 0.108 0.000 1.302 2 K N 0.121 120.632 120.400 0.185 0.000 2.097 2 K HA -0.096 4.216 4.320 -0.014 0.000 0.206 2 K C 0.815 177.497 176.600 0.138 0.000 1.049 2 K CA 1.807 58.219 56.287 0.208 0.000 0.933 2 K CB -0.324 32.249 32.500 0.121 0.000 0.717 2 K HN 0.308 nan 8.250 nan 0.000 0.442 3 D N 1.640 122.099 120.400 0.098 0.000 2.149 3 D HA -0.060 4.572 4.640 -0.014 0.000 0.201 3 D C 1.795 178.133 176.300 0.063 0.000 0.972 3 D CA 0.958 55.003 54.000 0.075 0.000 0.835 3 D CB 0.026 40.864 40.800 0.063 0.000 0.966 3 D HN 0.289 nan 8.370 nan 0.000 0.476 4 K N 0.514 120.951 120.400 0.062 0.000 2.026 4 K HA -0.044 4.268 4.320 -0.014 0.000 0.208 4 K C 2.363 178.979 176.600 0.025 0.000 1.048 4 K CA 0.584 56.893 56.287 0.037 0.000 0.929 4 K CB -0.085 32.437 32.500 0.037 0.000 0.713 4 K HN 0.138 nan 8.250 nan 0.000 0.439 5 I N 1.253 121.858 120.570 0.060 0.000 2.163 5 I HA -0.305 3.857 4.170 -0.014 0.000 0.243 5 I C 2.226 178.337 176.117 -0.011 0.000 1.085 5 I CA 1.030 62.353 61.300 0.039 0.000 1.347 5 I CB -0.213 37.867 38.000 0.135 0.000 1.044 5 I HN 0.133 nan 8.210 nan 0.000 0.408 6 I N 0.323 120.913 120.570 0.033 0.000 2.286 6 I HA -0.269 3.893 4.170 -0.014 0.000 0.245 6 I C 2.203 178.308 176.117 -0.021 0.000 1.104 6 I CA 1.650 62.957 61.300 0.011 0.000 1.397 6 I CB -1.315 36.726 38.000 0.069 0.000 1.072 6 I HN 0.270 nan 8.210 nan 0.000 0.417 7 D N 1.016 121.410 120.400 -0.011 0.000 2.123 7 D HA -0.195 4.437 4.640 -0.014 0.000 0.196 7 D C 1.999 178.242 176.300 -0.096 0.000 0.992 7 D CA 1.296 55.270 54.000 -0.044 0.000 0.833 7 D CB 0.087 40.876 40.800 -0.019 0.000 0.954 7 D HN 0.242 nan 8.370 nan 0.000 0.455 8 N N -0.468 118.177 118.700 -0.093 0.000 2.216 8 N HA -0.102 4.630 4.740 -0.014 0.000 0.183 8 N C 1.714 177.101 175.510 -0.205 0.000 1.017 8 N CA 1.001 53.972 53.050 -0.131 0.000 0.861 8 N CB -0.086 38.335 38.487 -0.110 0.000 0.986 8 N HN 0.186 nan 8.380 nan 0.000 0.428 9 A N 1.502 124.184 122.820 -0.230 0.000 1.930 9 A HA -0.044 4.268 4.320 -0.014 0.000 0.217 9 A C 2.231 179.630 177.584 -0.309 0.000 1.175 9 A CA 0.723 52.504 52.037 -0.426 0.000 0.627 9 A CB -0.525 18.260 19.000 -0.358 0.000 0.815 9 A HN 0.154 nan 8.150 nan 0.000 0.443 10 I N -0.456 120.041 120.570 -0.122 0.000 2.208 10 I HA -0.245 3.916 4.170 -0.014 0.000 0.245 10 I C 2.613 178.638 176.117 -0.154 0.000 1.097 10 I CA 1.781 63.028 61.300 -0.088 0.000 1.363 10 I CB -0.565 37.288 38.000 -0.244 0.000 1.051 10 I HN 0.255 nan 8.210 nan 0.000 0.413 11 T N 1.281 115.714 114.554 -0.201 0.000 2.708 11 T HA -0.147 4.195 4.350 -0.014 0.000 0.266 11 T C 1.922 176.528 174.700 -0.155 0.000 1.037 11 T CA 1.372 63.361 62.100 -0.185 0.000 1.146 11 T CB -0.331 68.436 68.868 -0.168 0.000 0.865 11 T HN 0.230 nan 8.240 nan 0.000 0.435 12 L N -0.465 120.634 121.223 -0.206 0.000 2.056 12 L HA -0.000 4.332 4.340 -0.014 0.000 0.207 12 L C 2.343 179.145 176.870 -0.113 0.000 1.078 12 L CA 1.444 56.155 54.840 -0.214 0.000 0.749 12 L CB -0.629 41.227 42.059 -0.338 0.000 0.901 12 L HN 0.266 nan 8.230 nan 0.000 0.433 13 F N 0.178 120.110 119.950 -0.029 0.000 2.134 13 F HA -0.256 4.266 4.527 -0.009 0.000 0.299 13 F C 2.992 178.794 175.800 0.003 0.000 1.097 13 F CA 1.077 59.100 58.000 0.038 0.000 1.264 13 F CB -0.324 38.772 39.000 0.161 0.000 1.001 13 F HN 0.201 nan 8.300 nan 0.000 0.479 14 S N -0.068 115.707 115.700 0.125 0.000 2.368 14 S HA -0.214 4.248 4.470 -0.014 0.000 0.225 14 S C 1.644 176.229 174.600 -0.025 0.000 1.030 14 S CA 1.473 59.683 58.200 0.017 0.000 0.999 14 S CB -0.554 62.598 63.200 -0.080 0.000 0.844 14 S HN 0.474 nan 8.310 nan 0.000 0.459 15 E N 1.154 121.326 120.200 -0.047 0.000 2.051 15 E HA 0.033 4.375 4.350 -0.014 0.000 0.189 15 E C 2.070 178.636 176.600 -0.055 0.000 0.979 15 E CA 1.005 57.361 56.400 -0.074 0.000 0.803 15 E CB 0.019 29.664 29.700 -0.091 0.000 0.761 15 E HN 0.569 nan 8.360 nan 0.000 0.451 16 K N -0.639 119.748 120.400 -0.022 0.000 2.354 16 K HA 0.198 4.510 4.320 -0.014 0.000 0.194 16 K C 0.278 176.892 176.600 0.023 0.000 1.045 16 K CA 0.344 56.622 56.287 -0.016 0.000 1.026 16 K CB 1.511 33.992 32.500 -0.032 0.000 0.866 16 K HN 0.172 nan 8.250 nan 0.000 0.530 17 G N 0.866 109.720 108.800 0.089 0.000 2.730 17 G HA2 -0.323 3.629 3.960 -0.014 0.000 0.686 17 G HA3 -0.323 3.629 3.960 -0.014 0.000 0.686 17 G C -0.082 174.924 174.900 0.177 0.000 1.343 17 G CA -0.202 44.961 45.100 0.104 0.000 0.826 17 G HN 0.137 nan 8.290 nan 0.000 0.582 18 Y N 0.482 120.720 120.300 -0.102 0.000 2.097 18 Y HA -0.103 4.440 4.550 -0.011 0.000 0.282 18 Y C 2.501 178.345 175.900 -0.093 0.000 1.152 18 Y CA 2.750 60.672 58.100 -0.297 0.000 1.136 18 Y CB -0.043 37.891 38.460 -0.878 0.000 0.975 18 Y HN 0.565 nan 8.280 nan 0.000 0.498 19 D N -0.632 119.644 120.400 -0.207 0.000 2.219 19 D HA -0.082 4.550 4.640 -0.014 0.000 0.205 19 D C 2.081 178.282 176.300 -0.165 0.000 0.970 19 D CA 1.369 55.215 54.000 -0.255 0.000 0.851 19 D CB -0.456 40.290 40.800 -0.090 0.000 0.943 19 D HN 0.544 nan 8.370 nan 0.000 0.488 20 G N -0.065 108.683 108.800 -0.087 0.000 2.880 20 G HA2 -0.037 3.915 3.960 -0.014 0.000 0.209 20 G HA3 -0.037 3.915 3.960 -0.014 0.000 0.209 20 G C 0.639 175.501 174.900 -0.064 0.000 1.157 20 G CA 0.158 45.220 45.100 -0.063 0.000 0.779 20 G HN 0.091 nan 8.290 nan 0.000 0.539 21 T N 1.050 115.573 114.554 -0.053 0.000 2.837 21 T HA 0.515 4.857 4.350 -0.014 0.000 0.285 21 T C 0.372 175.011 174.700 -0.101 0.000 0.984 21 T CA -0.246 61.812 62.100 -0.070 0.000 1.049 21 T CB 1.677 70.521 68.868 -0.040 0.000 0.947 21 T HN 0.229 nan 8.240 nan 0.000 0.472 22 T N 0.387 114.875 114.554 -0.110 0.000 2.949 22 T HA 0.542 4.884 4.350 -0.014 0.000 0.287 22 T C 1.372 176.015 174.700 -0.095 0.000 1.034 22 T CA -1.041 61.005 62.100 -0.091 0.000 1.018 22 T CB 0.824 69.651 68.868 -0.069 0.000 1.135 22 T HN 0.358 nan 8.240 nan 0.000 0.532 23 L N 0.233 121.419 121.223 -0.061 0.000 2.217 23 L HA 0.003 4.335 4.340 -0.014 0.000 0.211 23 L C 2.021 178.857 176.870 -0.056 0.000 1.107 23 L CA 1.279 56.081 54.840 -0.062 0.000 0.783 23 L CB -0.669 41.375 42.059 -0.025 0.000 0.919 23 L HN 0.745 nan 8.230 nan 0.000 0.442 24 D N -0.028 120.349 120.400 -0.040 0.000 2.117 24 D HA -0.198 4.433 4.640 -0.014 0.000 0.197 24 D C 1.727 177.993 176.300 -0.057 0.000 0.987 24 D CA 1.204 55.184 54.000 -0.033 0.000 0.829 24 D CB -0.045 40.740 40.800 -0.025 0.000 0.961 24 D HN 0.255 nan 8.370 nan 0.000 0.460 25 D N 0.313 120.664 120.400 -0.082 0.000 2.097 25 D HA -0.095 4.536 4.640 -0.014 0.000 0.195 25 D C 2.247 178.473 176.300 -0.123 0.000 0.989 25 D CA 0.652 54.590 54.000 -0.102 0.000 0.827 25 D CB -0.231 40.491 40.800 -0.130 0.000 0.966 25 D HN 0.273 nan 8.370 nan 0.000 0.456 26 I N 1.447 121.925 120.570 -0.154 0.000 2.179 26 I HA -0.269 3.893 4.170 -0.014 0.000 0.242 26 I C 2.588 178.641 176.117 -0.106 0.000 1.088 26 I CA 1.264 62.461 61.300 -0.172 0.000 1.357 26 I CB -0.250 37.619 38.000 -0.219 0.000 1.051 26 I HN -0.002 nan 8.210 nan 0.000 0.409 27 S N 0.672 116.326 115.700 -0.075 0.000 2.368 27 S HA -0.233 4.229 4.470 -0.014 0.000 0.224 27 S C 2.014 176.593 174.600 -0.035 0.000 1.029 27 S CA 1.104 59.281 58.200 -0.039 0.000 0.988 27 S CB -0.442 62.748 63.200 -0.016 0.000 0.838 27 S HN 0.393 nan 8.310 nan 0.000 0.462 28 K N 1.733 122.108 120.400 -0.043 0.000 2.097 28 K HA -0.122 4.190 4.320 -0.014 0.000 0.206 28 K C 2.380 178.953 176.600 -0.045 0.000 1.049 28 K CA 1.578 57.842 56.287 -0.038 0.000 0.933 28 K CB -0.428 32.047 32.500 -0.041 0.000 0.717 28 K HN 0.546 nan 8.250 nan 0.000 0.442 29 S N -0.107 115.556 115.700 -0.062 0.000 2.423 29 S HA -0.101 4.361 4.470 -0.014 0.000 0.231 29 S C 1.804 176.373 174.600 -0.051 0.000 1.014 29 S CA 1.120 59.281 58.200 -0.066 0.000 0.965 29 S CB 0.113 63.257 63.200 -0.093 0.000 0.785 29 S HN 0.219 nan 8.310 nan 0.000 0.495 30 V N 1.141 121.030 119.914 -0.042 0.000 3.621 30 V HA 0.287 4.399 4.120 -0.014 0.000 0.285 30 V C 0.442 176.529 176.094 -0.012 0.000 1.346 30 V CA 0.725 63.011 62.300 -0.024 0.000 1.104 30 V CB -1.429 30.386 31.823 -0.013 0.000 0.913 30 V HN 0.682 nan 8.190 nan 0.000 0.432 31 N N 1.035 119.725 118.700 -0.016 0.000 2.771 31 N HA -0.185 4.547 4.740 -0.014 0.000 0.249 31 N C -0.523 174.986 175.510 -0.002 0.000 1.069 31 N CA 1.227 54.271 53.050 -0.010 0.000 0.688 31 N CB -1.454 37.027 38.487 -0.009 0.000 0.928 31 N HN 0.880 nan 8.380 nan 0.000 0.551 32 I N -3.736 116.835 120.570 0.002 0.000 3.174 32 I HA 0.617 4.778 4.170 -0.014 0.000 0.313 32 I C -0.051 176.075 176.117 0.015 0.000 1.155 32 I CA -1.232 60.075 61.300 0.011 0.000 0.977 32 I CB 1.609 39.623 38.000 0.022 0.000 1.248 32 I HN -0.277 nan 8.210 nan 0.000 0.453 33 K N 2.172 122.586 120.400 0.024 0.000 2.258 33 K HA 0.119 4.430 4.320 -0.014 0.000 0.264 33 K C 0.574 177.206 176.600 0.053 0.000 1.007 33 K CA -0.150 56.157 56.287 0.035 0.000 0.941 33 K CB 1.381 33.904 32.500 0.039 0.000 0.966 33 K HN 0.713 nan 8.250 nan 0.000 0.480 34 K N 1.746 122.184 120.400 0.063 0.000 2.152 34 K HA -0.181 4.131 4.320 -0.014 0.000 0.206 34 K C 1.597 178.309 176.600 0.188 0.000 1.048 34 K CA 1.628 57.969 56.287 0.091 0.000 0.933 34 K CB -0.020 32.541 32.500 0.100 0.000 0.721 34 K HN 0.595 nan 8.250 nan 0.000 0.447 35 A N 0.402 123.341 122.820 0.199 0.000 1.972 35 A HA -0.100 4.212 4.320 -0.014 0.000 0.219 35 A C 1.997 179.749 177.584 0.280 0.000 1.169 35 A CA 1.845 54.054 52.037 0.287 0.000 0.635 35 A CB -0.431 18.651 19.000 0.137 0.000 0.810 35 A HN 0.380 nan 8.150 nan 0.000 0.446 36 S N -0.124 115.667 115.700 0.151 0.000 2.507 36 S HA 0.024 4.485 4.470 -0.014 0.000 0.235 36 S C 1.458 176.134 174.600 0.126 0.000 0.988 36 S CA 0.749 59.017 58.200 0.113 0.000 0.944 36 S CB -0.336 62.900 63.200 0.061 0.000 0.762 36 S HN 0.540 nan 8.310 nan 0.000 0.526 37 L N -0.238 121.030 121.223 0.075 0.000 2.376 37 L HA 0.001 4.333 4.340 -0.014 0.000 0.219 37 L C 1.117 177.973 176.870 -0.023 0.000 1.133 37 L CA 0.847 55.694 54.840 0.012 0.000 0.816 37 L CB -0.449 41.505 42.059 -0.176 0.000 0.933 37 L HN 0.350 nan 8.230 nan 0.000 0.449 38 Y N -2.415 117.988 120.300 0.172 0.000 2.502 38 Y HA -0.130 4.411 4.550 -0.015 0.000 0.295 38 Y C 1.963 177.941 175.900 0.130 0.000 1.193 38 Y CA 0.127 58.316 58.100 0.149 0.000 1.295 38 Y CB -0.368 38.155 38.460 0.106 0.000 1.059 38 Y HN 0.131 nan 8.280 nan 0.000 0.514 39 Y N -0.153 120.160 120.300 0.022 0.000 2.153 39 Y HA -0.140 4.401 4.550 -0.014 0.000 0.289 39 Y C 1.839 177.601 175.900 -0.230 0.000 1.119 39 Y CA 1.791 59.813 58.100 -0.130 0.000 1.116 39 Y CB -0.617 37.687 38.460 -0.260 0.000 1.004 39 Y HN 0.177 nan 8.280 nan 0.000 0.501 40 H N -2.122 116.715 119.070 -0.388 0.000 2.551 40 H HA 0.144 4.692 4.556 -0.014 0.000 0.266 40 H C -0.866 173.869 175.328 -0.989 0.000 0.964 40 H CA 0.217 55.764 56.048 -0.836 0.000 1.180 40 H CB 0.267 29.452 29.762 -0.962 0.000 1.408 40 H HN 0.125 nan 8.280 nan 0.000 0.563 41 Y N -1.241 119.113 120.300 0.090 0.000 2.545 41 Y HA 0.205 4.747 4.550 -0.014 0.000 0.348 41 Y C -0.001 175.950 175.900 0.084 0.000 1.002 41 Y CA -1.405 56.733 58.100 0.062 0.000 1.039 41 Y CB 1.608 40.082 38.460 0.022 0.000 1.271 41 Y HN -0.084 nan 8.280 nan 0.000 0.467 42 D N 0.001 120.564 120.400 0.271 0.000 2.423 42 D HA 0.104 4.736 4.640 -0.014 0.000 0.208 42 D C -0.544 175.951 176.300 0.323 0.000 1.068 42 D CA 0.467 54.645 54.000 0.297 0.000 0.860 42 D CB 0.426 41.350 40.800 0.207 0.000 0.992 42 D HN 0.627 nan 8.370 nan 0.000 0.504 43 N N -1.573 117.265 118.700 0.230 0.000 3.261 43 N HA 0.044 4.776 4.740 -0.014 0.000 0.248 43 N C -0.077 175.522 175.510 0.147 0.000 1.498 43 N CA -0.837 52.331 53.050 0.196 0.000 0.884 43 N CB 1.122 39.727 38.487 0.196 0.000 1.428 43 N HN -0.261 nan 8.380 nan 0.000 0.517 44 K N -0.199 120.288 120.400 0.144 0.000 2.097 44 K HA -0.113 4.198 4.320 -0.014 0.000 0.205 44 K C 1.307 178.101 176.600 0.324 0.000 1.050 44 K CA 1.528 57.925 56.287 0.183 0.000 0.938 44 K CB -0.057 32.510 32.500 0.112 0.000 0.718 44 K HN 0.650 nan 8.250 nan 0.000 0.442 45 E N 0.764 121.154 120.200 0.316 0.000 2.085 45 E HA -0.276 4.066 4.350 -0.014 0.000 0.194 45 E C 1.868 178.595 176.600 0.212 0.000 0.994 45 E CA 1.645 58.218 56.400 0.289 0.000 0.801 45 E CB 0.015 29.823 29.700 0.179 0.000 0.743 45 E HN 0.416 nan 8.360 nan 0.000 0.453 46 E N 0.232 120.549 120.200 0.195 0.000 2.110 46 E HA -0.186 4.156 4.350 -0.014 0.000 0.193 46 E C 2.029 178.728 176.600 0.164 0.000 0.988 46 E CA 1.277 57.798 56.400 0.201 0.000 0.804 46 E CB -0.103 29.759 29.700 0.270 0.000 0.745 46 E HN 0.389 nan 8.360 nan 0.000 0.458 47 I N 0.108 120.703 120.570 0.042 0.000 2.315 47 I HA -0.228 3.934 4.170 -0.014 0.000 0.248 47 I C 2.192 178.394 176.117 0.143 0.000 1.117 47 I CA 1.005 62.181 61.300 -0.207 0.000 1.404 47 I CB -0.319 37.548 38.000 -0.222 0.000 1.071 47 I HN 0.256 nan 8.210 nan 0.000 0.419 48 Y N 1.592 121.938 120.300 0.078 0.000 2.200 48 Y HA -0.208 4.333 4.550 -0.015 0.000 0.290 48 Y C 2.844 178.670 175.900 -0.123 0.000 1.137 48 Y CA 1.371 59.343 58.100 -0.215 0.000 1.163 48 Y CB -0.122 38.027 38.460 -0.519 0.000 0.988 48 Y HN -0.074 nan 8.280 nan 0.000 0.518 49 R N 0.936 121.416 120.500 -0.034 0.000 2.096 49 R HA -0.191 4.141 4.340 -0.014 0.000 0.240 49 R C 2.105 178.380 176.300 -0.041 0.000 1.139 49 R CA 1.646 57.709 56.100 -0.062 0.000 0.952 49 R CB -0.281 30.050 30.300 0.052 0.000 0.854 49 R HN 0.235 nan 8.270 nan 0.000 0.436 50 K N 0.067 120.490 120.400 0.038 0.000 2.148 50 K HA -0.001 4.311 4.320 -0.014 0.000 0.204 50 K C 2.061 178.680 176.600 0.030 0.000 1.050 50 K CA 1.060 57.394 56.287 0.079 0.000 0.942 50 K CB -0.023 32.592 32.500 0.191 0.000 0.724 50 K HN 0.123 nan 8.250 nan 0.000 0.446 51 S N 0.608 116.296 115.700 -0.020 0.000 2.368 51 S HA -0.088 4.374 4.470 -0.014 0.000 0.224 51 S C 2.067 176.619 174.600 -0.079 0.000 1.029 51 S CA 0.986 59.180 58.200 -0.010 0.000 0.988 51 S CB -0.110 63.142 63.200 0.086 0.000 0.838 51 S HN 0.017 nan 8.310 nan 0.000 0.462 52 V N 1.767 121.529 119.914 -0.253 0.000 2.343 52 V HA -0.197 3.915 4.120 -0.014 0.000 0.247 52 V C 2.463 178.563 176.094 0.010 0.000 1.051 52 V CA 1.990 64.177 62.300 -0.188 0.000 1.036 52 V CB -0.600 31.033 31.823 -0.316 0.000 0.654 52 V HN 0.532 nan 8.190 nan 0.000 0.451 53 E N 0.541 120.723 120.200 -0.029 0.000 2.058 53 E HA -0.299 4.043 4.350 -0.014 0.000 0.194 53 E C 2.241 178.887 176.600 0.077 0.000 0.997 53 E CA 1.607 57.983 56.400 -0.040 0.000 0.801 53 E CB -0.278 29.459 29.700 0.062 0.000 0.746 53 E HN 0.622 nan 8.360 nan 0.000 0.450 54 N N 0.655 119.419 118.700 0.107 0.000 2.166 54 N HA -0.179 4.553 4.740 -0.014 0.000 0.186 54 N C 2.044 177.693 175.510 0.232 0.000 1.019 54 N CA 1.381 54.528 53.050 0.163 0.000 0.856 54 N CB -0.626 37.956 38.487 0.158 0.000 0.993 54 N HN 0.340 nan 8.380 nan 0.000 0.426 55 C N -0.065 119.390 119.300 0.257 0.000 2.432 55 C HA -0.025 4.427 4.460 -0.014 0.000 0.277 55 C C 2.582 177.753 174.990 0.302 0.000 1.249 55 C CA 0.440 59.659 59.018 0.336 0.000 1.725 55 C CB -1.836 26.059 27.740 0.258 0.000 2.028 55 C HN 0.431 nan 8.230 nan 0.000 0.477 56 F N 1.833 121.912 119.950 0.215 0.000 2.171 56 F HA -0.067 4.452 4.527 -0.013 0.000 0.300 56 F C 2.342 178.283 175.800 0.236 0.000 1.090 56 F CA 1.964 60.114 58.000 0.250 0.000 1.293 56 F CB -0.644 38.339 39.000 -0.028 0.000 1.013 56 F HN 0.288 nan 8.300 nan 0.000 0.486 57 N N -0.690 118.204 118.700 0.322 0.000 2.166 57 N HA -0.243 4.489 4.740 -0.014 0.000 0.186 57 N C 1.761 177.374 175.510 0.172 0.000 1.019 57 N CA 1.283 54.471 53.050 0.229 0.000 0.856 57 N CB -0.928 37.663 38.487 0.174 0.000 0.993 57 N HN 0.396 nan 8.380 nan 0.000 0.426 58 Y N 0.394 120.671 120.300 -0.040 0.000 2.145 58 Y HA -0.181 4.362 4.550 -0.012 0.000 0.286 58 Y C 1.908 177.701 175.900 -0.178 0.000 1.145 58 Y CA 1.513 59.453 58.100 -0.266 0.000 1.148 58 Y CB -0.506 37.458 38.460 -0.827 0.000 0.981 58 Y HN -0.121 nan 8.280 nan 0.000 0.507 59 F N 0.068 120.039 119.950 0.036 0.000 2.186 59 F HA -0.175 4.344 4.527 -0.014 0.000 0.299 59 F C 2.230 178.110 175.800 0.134 0.000 1.090 59 F CA 1.541 59.566 58.000 0.041 0.000 1.307 59 F CB -0.649 38.466 39.000 0.191 0.000 1.019 59 F HN 0.059 nan 8.300 nan 0.000 0.489 60 I N -0.099 120.682 120.570 0.351 0.000 2.179 60 I HA -0.302 3.860 4.170 -0.014 0.000 0.242 60 I C 1.922 178.161 176.117 0.203 0.000 1.088 60 I CA 1.538 63.011 61.300 0.288 0.000 1.357 60 I CB -0.490 37.667 38.000 0.263 0.000 1.051 60 I HN 0.000 nan 8.210 nan 0.000 0.409 61 D N 0.456 120.927 120.400 0.118 0.000 2.149 61 D HA -0.232 4.400 4.640 -0.014 0.000 0.198 61 D C 1.924 178.244 176.300 0.033 0.000 0.990 61 D CA 1.317 55.351 54.000 0.056 0.000 0.839 61 D CB -0.318 40.483 40.800 0.003 0.000 0.948 61 D HN 0.286 nan 8.370 nan 0.000 0.460 62 F N 0.600 120.437 119.950 -0.190 0.000 2.113 62 F HA -0.066 4.453 4.527 -0.014 0.000 0.297 62 F C 1.978 177.801 175.800 0.039 0.000 1.103 62 F CA 0.966 58.844 58.000 -0.203 0.000 1.248 62 F CB 0.003 38.723 39.000 -0.467 0.000 0.999 62 F HN -0.098 nan 8.300 nan 0.000 0.475 63 L N -0.450 121.058 121.223 0.476 0.000 2.131 63 L HA -0.228 4.104 4.340 -0.014 0.000 0.210 63 L C 1.950 179.081 176.870 0.435 0.000 1.092 63 L CA 0.566 55.720 54.840 0.524 0.000 0.759 63 L CB -0.563 41.784 42.059 0.479 0.000 0.903 63 L HN 0.200 nan 8.230 nan 0.000 0.435 64 L N -0.748 120.645 121.223 0.283 0.000 2.492 64 L HA 0.052 4.384 4.340 -0.014 0.000 0.223 64 L C 1.370 178.340 176.870 0.167 0.000 1.132 64 L CA 0.760 55.738 54.840 0.230 0.000 0.850 64 L CB -0.721 41.441 42.059 0.171 0.000 0.966 64 L HN 0.099 nan 8.230 nan 0.000 0.454 65 R N 1.516 122.063 120.500 0.079 0.000 2.370 65 R HA 0.082 4.413 4.340 -0.014 0.000 0.309 65 R C -0.257 176.066 176.300 0.039 0.000 1.059 65 R CA 0.217 56.315 56.100 -0.004 0.000 0.981 65 R CB 0.041 30.233 30.300 -0.180 0.000 0.972 65 R HN 0.047 nan 8.270 nan 0.000 0.437 66 N N 2.957 121.689 118.700 0.054 0.000 2.732 66 N HA -0.008 4.723 4.740 -0.014 0.000 0.247 66 N C -0.017 175.515 175.510 0.036 0.000 1.305 66 N CA -0.262 52.811 53.050 0.038 0.000 0.762 66 N CB 0.494 38.957 38.487 -0.040 0.000 1.361 66 N HN 0.744 nan 8.380 nan 0.000 0.545 67 H N 2.066 121.120 119.070 -0.027 0.000 2.267 67 H HA -0.127 4.421 4.556 -0.014 0.000 0.291 67 H C 0.305 175.627 175.328 -0.010 0.000 1.094 67 H CA 2.409 58.446 56.048 -0.018 0.000 1.227 67 H CB 0.515 30.265 29.762 -0.020 0.000 1.351 67 H HN 0.458 nan 8.280 nan 0.000 0.483 68 D N 0.067 120.472 120.400 0.009 0.000 2.340 68 D HA 0.006 4.638 4.640 -0.014 0.000 0.220 68 D C -0.120 176.150 176.300 -0.051 0.000 1.039 68 D CA 0.678 54.654 54.000 -0.041 0.000 0.866 68 D CB -0.052 40.770 40.800 0.038 0.000 0.913 68 D HN 0.438 nan 8.370 nan 0.000 0.523 69 D N 0.885 121.247 120.400 -0.062 0.000 2.708 69 D HA -0.204 4.428 4.640 -0.014 0.000 0.236 69 D C -0.150 176.087 176.300 -0.104 0.000 1.146 69 D CA 0.483 54.469 54.000 -0.023 0.000 0.662 69 D CB -1.741 39.111 40.800 0.087 0.000 1.059 69 D HN 0.219 nan 8.370 nan 0.000 0.428 70 N N 0.327 118.886 118.700 -0.235 0.000 2.439 70 N HA 0.083 4.815 4.740 -0.014 0.000 0.243 70 N C -0.208 175.087 175.510 -0.358 0.000 1.088 70 N CA -0.059 52.893 53.050 -0.164 0.000 0.940 70 N CB 0.060 38.513 38.487 -0.056 0.000 1.180 70 N HN 0.131 nan 8.380 nan 0.000 0.505 71 Y N 0.673 120.919 120.300 -0.089 0.000 2.658 71 Y HA 0.157 4.699 4.550 -0.014 0.000 0.276 71 Y C 1.409 177.269 175.900 -0.066 0.000 1.167 71 Y CA -0.409 57.535 58.100 -0.259 0.000 1.230 71 Y CB -0.055 38.153 38.460 -0.420 0.000 1.144 71 Y HN 0.414 nan 8.280 nan 0.000 0.529 72 S N -0.925 114.822 115.700 0.079 0.000 2.640 72 S HA 0.134 4.596 4.470 -0.014 0.000 0.262 72 S C 1.378 176.043 174.600 0.109 0.000 1.232 72 S CA -0.596 57.622 58.200 0.030 0.000 0.988 72 S CB 0.605 63.781 63.200 -0.039 0.000 1.034 72 S HN 0.141 nan 8.310 nan 0.000 0.569 73 I N 1.084 121.649 120.570 -0.008 0.000 2.315 73 I HA -0.108 4.054 4.170 -0.014 0.000 0.248 73 I C 1.946 178.118 176.117 0.092 0.000 1.117 73 I CA 1.237 62.582 61.300 0.075 0.000 1.404 73 I CB -1.646 36.334 38.000 -0.033 0.000 1.071 73 I HN 0.647 nan 8.210 nan 0.000 0.419 74 D N 1.026 121.412 120.400 -0.023 0.000 2.144 74 D HA -0.120 4.512 4.640 -0.014 0.000 0.199 74 D C 2.248 178.611 176.300 0.106 0.000 0.984 74 D CA 1.471 55.450 54.000 -0.035 0.000 0.834 74 D CB -0.249 40.510 40.800 -0.068 0.000 0.955 74 D HN 0.370 nan 8.370 nan 0.000 0.465 75 G N 0.956 109.845 108.800 0.148 0.000 2.422 75 G HA2 -0.223 3.729 3.960 -0.014 0.000 0.218 75 G HA3 -0.223 3.729 3.960 -0.014 0.000 0.218 75 G C 1.638 176.737 174.900 0.331 0.000 1.146 75 G CA 0.572 45.813 45.100 0.235 0.000 0.769 75 G HN 0.274 nan 8.290 nan 0.000 0.547 76 L N -0.717 120.686 121.223 0.301 0.000 2.093 76 L HA 0.088 4.420 4.340 -0.014 0.000 0.208 76 L C 2.559 179.547 176.870 0.197 0.000 1.085 76 L CA 1.479 56.325 54.840 0.009 0.000 0.755 76 L CB -0.563 41.576 42.059 0.134 0.000 0.904 76 L HN 0.347 nan 8.230 nan 0.000 0.435 77 Y N -0.335 119.997 120.300 0.053 0.000 2.242 77 Y HA -0.233 4.309 4.550 -0.014 0.000 0.291 77 Y C 2.655 178.694 175.900 0.232 0.000 1.137 77 Y CA 1.437 59.559 58.100 0.036 0.000 1.181 77 Y CB -0.141 38.140 38.460 -0.298 0.000 0.989 77 Y HN 0.344 nan 8.280 nan 0.000 0.527 78 Q N -0.802 119.206 119.800 0.346 0.000 2.079 78 Q HA -0.200 4.131 4.340 -0.014 0.000 0.200 78 Q C 2.035 178.263 176.000 0.379 0.000 0.974 78 Q CA 1.672 57.685 55.803 0.349 0.000 0.840 78 Q CB -0.420 28.463 28.738 0.243 0.000 0.898 78 Q HN 0.549 nan 8.270 nan 0.000 0.430 79 F N 1.404 121.451 119.950 0.163 0.000 2.126 79 F HA -0.214 4.305 4.527 -0.013 0.000 0.299 79 F C 1.714 177.636 175.800 0.202 0.000 1.096 79 F CA 1.309 59.388 58.000 0.131 0.000 1.255 79 F CB -0.084 38.873 39.000 -0.073 0.000 0.997 79 F HN -0.052 nan 8.300 nan 0.000 0.479 80 L N -0.921 120.504 121.223 0.337 0.000 2.056 80 L HA -0.171 4.161 4.340 -0.014 0.000 0.207 80 L C 2.465 179.457 176.870 0.203 0.000 1.078 80 L CA 1.544 56.518 54.840 0.224 0.000 0.749 80 L CB -0.952 41.258 42.059 0.252 0.000 0.901 80 L HN 0.281 nan 8.230 nan 0.000 0.433 81 F N 1.114 121.158 119.950 0.158 0.000 2.095 81 F HA -0.270 4.249 4.527 -0.013 0.000 0.298 81 F C 2.560 178.449 175.800 0.148 0.000 1.104 81 F CA 1.645 59.718 58.000 0.121 0.000 1.232 81 F CB 0.004 39.066 39.000 0.103 0.000 0.987 81 F HN -0.138 nan 8.300 nan 0.000 0.475 82 K N -0.449 119.948 120.400 -0.005 0.000 2.057 82 K HA -0.200 4.112 4.320 -0.014 0.000 0.207 82 K C 1.983 178.652 176.600 0.117 0.000 1.049 82 K CA 1.721 57.971 56.287 -0.061 0.000 0.931 82 K CB -0.559 31.963 32.500 0.036 0.000 0.714 82 K HN 0.311 nan 8.250 nan 0.000 0.440 83 F N 1.755 121.660 119.950 -0.076 0.000 2.102 83 F HA -0.173 4.346 4.527 -0.013 0.000 0.298 83 F C 1.869 177.479 175.800 -0.315 0.000 1.105 83 F CA 1.351 59.227 58.000 -0.208 0.000 1.239 83 F CB -0.078 38.727 39.000 -0.325 0.000 0.991 83 F HN -0.101 nan 8.300 nan 0.000 0.474 84 I N -1.321 119.055 120.570 -0.323 0.000 2.202 84 I HA -0.288 3.874 4.170 -0.014 0.000 0.242 84 I C 1.946 177.660 176.117 -0.672 0.000 1.091 84 I CA 1.286 62.039 61.300 -0.911 0.000 1.368 84 I CB -0.486 37.021 38.000 -0.821 0.000 1.058 84 I HN 0.038 nan 8.210 nan 0.000 0.410 85 F N 0.337 119.985 119.950 -0.504 0.000 2.387 85 F HA -0.045 4.474 4.527 -0.014 0.000 0.294 85 F C 1.909 177.561 175.800 -0.246 0.000 1.093 85 F CA 0.863 58.631 58.000 -0.387 0.000 1.420 85 F CB -0.137 38.497 39.000 -0.610 0.000 1.086 85 F HN 0.021 nan 8.300 nan 0.000 0.531 86 D N -0.704 119.672 120.400 -0.041 0.000 2.392 86 D HA 0.087 4.719 4.640 -0.014 0.000 0.206 86 D C 0.452 176.780 176.300 0.047 0.000 1.046 86 D CA 0.439 54.479 54.000 0.067 0.000 0.865 86 D CB 0.189 41.093 40.800 0.174 0.000 0.969 86 D HN -0.130 nan 8.370 nan 0.000 0.509 87 V N 2.398 122.144 119.914 -0.281 0.000 2.585 87 V HA -0.060 4.052 4.120 -0.014 0.000 0.296 87 V C 0.603 176.596 176.094 -0.167 0.000 1.035 87 V CA -0.238 61.762 62.300 -0.501 0.000 1.084 87 V CB 0.960 32.233 31.823 -0.917 0.000 0.953 87 V HN 0.066 nan 8.190 nan 0.000 0.483 88 D N 3.816 124.184 120.400 -0.052 0.000 2.417 88 D HA -0.026 4.606 4.640 -0.014 0.000 0.250 88 D C 1.056 177.316 176.300 -0.067 0.000 1.166 88 D CA -0.027 53.950 54.000 -0.039 0.000 0.881 88 D CB 1.373 42.166 40.800 -0.011 0.000 1.164 88 D HN 0.703 nan 8.370 nan 0.000 0.467 89 E N 4.075 124.223 120.200 -0.086 0.000 2.160 89 E HA -0.239 4.103 4.350 -0.014 0.000 0.195 89 E C 1.968 178.498 176.600 -0.117 0.000 0.991 89 E CA 1.505 57.838 56.400 -0.112 0.000 0.810 89 E CB 0.027 29.653 29.700 -0.124 0.000 0.742 89 E HN 0.626 nan 8.360 nan 0.000 0.466 90 R N -1.065 119.337 120.500 -0.164 0.000 2.115 90 R HA -0.145 4.186 4.340 -0.014 0.000 0.230 90 R C 1.800 177.957 176.300 -0.240 0.000 1.111 90 R CA 1.452 57.412 56.100 -0.234 0.000 0.976 90 R CB -0.837 29.260 30.300 -0.339 0.000 0.870 90 R HN 0.226 nan 8.270 nan 0.000 0.445 91 Y N 1.537 121.731 120.300 -0.177 0.000 2.263 91 Y HA 0.017 4.560 4.550 -0.012 0.000 0.292 91 Y C 2.324 178.368 175.900 0.241 0.000 1.130 91 Y CA 0.892 58.937 58.100 -0.091 0.000 1.179 91 Y CB -0.123 38.042 38.460 -0.491 0.000 0.998 91 Y HN -0.075 nan 8.280 nan 0.000 0.532 92 I N 0.022 120.785 120.570 0.321 0.000 2.142 92 I HA -0.353 3.809 4.170 -0.014 0.000 0.240 92 I C 2.204 178.453 176.117 0.220 0.000 1.078 92 I CA 1.588 63.069 61.300 0.301 0.000 1.343 92 I CB -0.347 37.630 38.000 -0.037 0.000 1.046 92 I HN 0.179 nan 8.210 nan 0.000 0.405 93 K N 0.238 120.674 120.400 0.060 0.000 2.057 93 K HA -0.214 4.097 4.320 -0.014 0.000 0.207 93 K C 2.097 178.736 176.600 0.065 0.000 1.049 93 K CA 1.268 57.562 56.287 0.011 0.000 0.931 93 K CB -0.334 32.123 32.500 -0.071 0.000 0.714 93 K HN 0.136 nan 8.250 nan 0.000 0.440 94 L N 0.393 121.665 121.223 0.082 0.000 2.046 94 L HA -0.204 4.128 4.340 -0.014 0.000 0.208 94 L C 2.203 179.133 176.870 0.100 0.000 1.077 94 L CA 1.573 56.464 54.840 0.085 0.000 0.747 94 L CB -0.512 41.572 42.059 0.042 0.000 0.896 94 L HN 0.131 nan 8.230 nan 0.000 0.432 95 Y N -0.968 119.361 120.300 0.048 0.000 2.114 95 Y HA -0.269 4.273 4.550 -0.014 0.000 0.284 95 Y C 2.437 178.292 175.900 -0.075 0.000 1.143 95 Y CA 2.227 60.291 58.100 -0.059 0.000 1.135 95 Y CB -0.394 38.034 38.460 -0.054 0.000 0.980 95 Y HN -0.023 nan 8.280 nan 0.000 0.499 96 V N 0.285 120.327 119.914 0.215 0.000 2.490 96 V HA -0.330 3.782 4.120 -0.014 0.000 0.250 96 V C 1.881 178.004 176.094 0.049 0.000 1.061 96 V CA 2.188 64.558 62.300 0.118 0.000 1.064 96 V CB -0.623 31.262 31.823 0.104 0.000 0.670 96 V HN 0.481 nan 8.190 nan 0.000 0.461 97 Q N -0.721 119.104 119.800 0.041 0.000 2.472 97 Q HA 0.047 4.379 4.340 -0.014 0.000 0.208 97 Q C 2.085 178.102 176.000 0.028 0.000 0.958 97 Q CA 0.498 56.320 55.803 0.031 0.000 0.932 97 Q CB -0.082 28.685 28.738 0.049 0.000 1.007 97 Q HN 0.587 nan 8.270 nan 0.000 0.508 98 L N 0.360 121.578 121.223 -0.007 0.000 2.191 98 L HA -0.187 4.145 4.340 -0.014 0.000 0.212 98 L C 2.382 179.246 176.870 -0.011 0.000 1.103 98 L CA 1.243 56.072 54.840 -0.018 0.000 0.769 98 L CB -0.540 41.443 42.059 -0.128 0.000 0.908 98 L HN 0.298 nan 8.230 nan 0.000 0.438 99 S N -1.333 114.361 115.700 -0.009 0.000 2.500 99 S HA -0.112 4.350 4.470 -0.014 0.000 0.239 99 S C 1.632 176.231 174.600 -0.001 0.000 0.989 99 S CA 0.878 59.079 58.200 0.001 0.000 0.951 99 S CB -0.320 62.891 63.200 0.018 0.000 0.759 99 S HN 0.510 nan 8.310 nan 0.000 0.523 100 S N 0.253 115.949 115.700 -0.007 0.000 2.664 100 S HA 0.712 5.174 4.470 -0.014 0.000 0.245 100 S C 0.459 175.025 174.600 -0.056 0.000 1.019 100 S CA -0.246 57.942 58.200 -0.020 0.000 0.996 100 S CB -0.007 63.186 63.200 -0.011 0.000 0.878 100 S HN 0.671 nan 8.310 nan 0.000 0.493 101 A N 3.211 125.994 122.820 -0.062 0.000 2.386 101 A HA 0.584 4.896 4.320 -0.014 0.000 0.246 101 A C -1.977 175.517 177.584 -0.150 0.000 1.089 101 A CA -1.305 50.648 52.037 -0.141 0.000 0.790 101 A CB -0.495 18.496 19.000 -0.016 0.000 1.042 101 A HN 0.483 nan 8.150 nan 0.000 0.497 102 P HA 0.085 nan 4.420 nan 0.000 0.271 102 P C 0.268 177.512 177.300 -0.092 0.000 1.216 102 P CA -0.135 62.865 63.100 -0.167 0.000 0.771 102 P CB 0.763 32.309 31.700 -0.258 0.000 0.864 103 E N 2.910 123.078 120.200 -0.052 0.000 2.147 103 E HA -0.241 4.101 4.350 -0.014 0.000 0.199 103 E C 1.948 178.531 176.600 -0.027 0.000 1.005 103 E CA 1.912 58.294 56.400 -0.031 0.000 0.810 103 E CB -0.886 28.802 29.700 -0.020 0.000 0.736 103 E HN 0.638 nan 8.360 nan 0.000 0.460 104 A N 1.087 123.890 122.820 -0.028 0.000 2.042 104 A HA -0.168 4.144 4.320 -0.014 0.000 0.222 104 A C 2.183 179.758 177.584 -0.016 0.000 1.167 104 A CA 1.217 53.244 52.037 -0.017 0.000 0.649 104 A CB -0.544 18.450 19.000 -0.010 0.000 0.809 104 A HN 0.219 nan 8.150 nan 0.000 0.457 105 L N -0.775 120.435 121.223 -0.023 0.000 2.607 105 L HA 0.051 4.383 4.340 -0.014 0.000 0.228 105 L C 1.619 178.486 176.870 -0.005 0.000 1.123 105 L CA -0.278 54.558 54.840 -0.007 0.000 0.890 105 L CB -0.428 41.634 42.059 0.005 0.000 1.103 105 L HN 0.243 nan 8.230 nan 0.000 0.468 106 N N 1.068 119.760 118.700 -0.013 0.000 2.021 106 N HA -0.225 4.507 4.740 -0.014 0.000 0.198 106 N C 2.149 177.652 175.510 -0.013 0.000 1.041 106 N CA 2.181 55.225 53.050 -0.011 0.000 0.862 106 N CB -0.326 38.153 38.487 -0.013 0.000 1.048 106 N HN 0.385 nan 8.380 nan 0.000 0.427 107 S N 0.075 115.762 115.700 -0.020 0.000 2.402 107 S HA -0.099 4.363 4.470 -0.014 0.000 0.229 107 S C 1.852 176.429 174.600 -0.038 0.000 1.021 107 S CA 1.199 59.382 58.200 -0.028 0.000 0.974 107 S CB -0.232 62.944 63.200 -0.039 0.000 0.800 107 S HN 0.466 nan 8.310 nan 0.000 0.484 108 E N 1.221 121.397 120.200 -0.041 0.000 2.106 108 E HA -0.082 4.260 4.350 -0.014 0.000 0.192 108 E C 1.921 178.497 176.600 -0.039 0.000 0.984 108 E CA 1.263 57.625 56.400 -0.063 0.000 0.806 108 E CB -0.295 29.395 29.700 -0.017 0.000 0.750 108 E HN 0.680 nan 8.360 nan 0.000 0.458 109 I N 0.806 121.384 120.570 0.013 0.000 2.252 109 I HA -0.230 3.932 4.170 -0.014 0.000 0.245 109 I C 2.695 178.775 176.117 -0.061 0.000 1.102 109 I CA 0.996 62.306 61.300 0.017 0.000 1.385 109 I CB -0.254 37.775 38.000 0.047 0.000 1.064 109 I HN 0.085 nan 8.210 nan 0.000 0.414 110 K N 0.220 120.599 120.400 -0.035 0.000 2.074 110 K HA -0.307 4.005 4.320 -0.014 0.000 0.209 110 K C 2.264 178.821 176.600 -0.073 0.000 1.048 110 K CA 1.921 58.185 56.287 -0.037 0.000 0.926 110 K CB -0.213 32.277 32.500 -0.016 0.000 0.713 110 K HN 0.298 nan 8.250 nan 0.000 0.444 111 H N -0.156 118.799 119.070 -0.192 0.000 2.352 111 H HA -0.124 4.423 4.556 -0.014 0.000 0.299 111 H C 1.933 177.067 175.328 -0.324 0.000 1.097 111 H CA 2.041 57.940 56.048 -0.249 0.000 1.311 111 H CB 0.055 29.633 29.762 -0.307 0.000 1.377 111 H HN 0.326 nan 8.280 nan 0.000 0.504 112 H N -0.279 118.547 119.070 -0.406 0.000 2.389 112 H HA -0.067 4.481 4.556 -0.013 0.000 0.299 112 H C 2.527 177.492 175.328 -0.605 0.000 1.081 112 H CA 1.322 56.922 56.048 -0.747 0.000 1.345 112 H CB -0.125 28.667 29.762 -1.616 0.000 1.393 112 H HN 0.364 nan 8.280 nan 0.000 0.520 113 L N 0.515 121.565 121.223 -0.288 0.000 2.083 113 L HA -0.197 4.135 4.340 -0.014 0.000 0.209 113 L C 2.780 179.645 176.870 -0.008 0.000 1.083 113 L CA 1.141 55.987 54.840 0.010 0.000 0.752 113 L CB -0.385 41.697 42.059 0.037 0.000 0.899 113 L HN 0.276 nan 8.230 nan 0.000 0.433 114 Q N 0.363 120.097 119.800 -0.109 0.000 2.079 114 Q HA -0.270 4.062 4.340 -0.014 0.000 0.200 114 Q C 2.053 177.992 176.000 -0.102 0.000 0.974 114 Q CA 1.913 57.652 55.803 -0.108 0.000 0.840 114 Q CB 0.043 28.685 28.738 -0.161 0.000 0.898 114 Q HN 0.554 nan 8.270 nan 0.000 0.430 115 E N 0.184 120.281 120.200 -0.173 0.000 2.077 115 E HA -0.182 4.160 4.350 -0.014 0.000 0.193 115 E C 2.063 178.697 176.600 0.056 0.000 0.989 115 E CA 0.969 57.316 56.400 -0.089 0.000 0.800 115 E CB -0.211 29.422 29.700 -0.113 0.000 0.746 115 E HN 0.432 nan 8.360 nan 0.000 0.452 116 I N 0.841 121.491 120.570 0.134 0.000 2.546 116 I HA -0.220 3.942 4.170 -0.014 0.000 0.255 116 I C 2.124 178.350 176.117 0.181 0.000 1.163 116 I CA 1.083 62.527 61.300 0.239 0.000 1.457 116 I CB -0.097 38.158 38.000 0.426 0.000 1.092 116 I HN 0.180 nan 8.210 nan 0.000 0.434 117 N N -0.053 118.723 118.700 0.127 0.000 2.080 117 N HA -0.191 4.540 4.740 -0.014 0.000 0.189 117 N C 1.698 177.272 175.510 0.106 0.000 1.036 117 N CA 2.317 55.428 53.050 0.102 0.000 0.846 117 N CB -0.175 38.343 38.487 0.050 0.000 1.015 117 N HN 0.172 nan 8.380 nan 0.000 0.423 118 T N -0.833 113.760 114.554 0.066 0.000 2.684 118 T HA -0.123 4.218 4.350 -0.014 0.000 0.267 118 T C 1.707 176.482 174.700 0.126 0.000 1.036 118 T CA 1.884 64.025 62.100 0.069 0.000 1.148 118 T CB -0.779 68.100 68.868 0.019 0.000 0.863 118 T HN 0.350 nan 8.240 nan 0.000 0.436 119 T N 2.312 116.943 114.554 0.128 0.000 2.708 119 T HA -0.043 4.299 4.350 -0.014 0.000 0.266 119 T C 1.857 176.663 174.700 0.177 0.000 1.037 119 T CA 0.724 62.915 62.100 0.152 0.000 1.146 119 T CB -0.448 68.525 68.868 0.175 0.000 0.865 119 T HN 0.051 nan 8.240 nan 0.000 0.435 120 L N 0.634 121.969 121.223 0.187 0.000 2.017 120 L HA -0.052 4.280 4.340 -0.014 0.000 0.208 120 L C 2.238 179.195 176.870 0.145 0.000 1.073 120 L CA 1.895 56.843 54.840 0.179 0.000 0.745 120 L CB -1.137 41.018 42.059 0.161 0.000 0.894 120 L HN 0.316 nan 8.230 nan 0.000 0.432 121 H N -0.278 118.827 119.070 0.058 0.000 2.289 121 H HA -0.181 4.367 4.556 -0.014 0.000 0.296 121 H C 1.806 177.164 175.328 0.050 0.000 1.091 121 H CA 2.360 58.430 56.048 0.037 0.000 1.274 121 H CB 0.030 29.805 29.762 0.021 0.000 1.364 121 H HN 0.396 nan 8.280 nan 0.000 0.490 122 D N -0.453 120.043 120.400 0.159 0.000 2.219 122 D HA -0.112 4.520 4.640 -0.014 0.000 0.205 122 D C 2.104 178.436 176.300 0.052 0.000 0.970 122 D CA 0.989 55.041 54.000 0.087 0.000 0.851 122 D CB -0.153 40.699 40.800 0.088 0.000 0.943 122 D HN 0.452 nan 8.370 nan 0.000 0.488 123 E N 0.643 120.901 120.200 0.098 0.000 2.072 123 E HA -0.018 4.324 4.350 -0.014 0.000 0.190 123 E C 2.204 178.904 176.600 0.166 0.000 0.982 123 E CA 0.440 56.922 56.400 0.136 0.000 0.803 123 E CB -0.231 29.605 29.700 0.225 0.000 0.755 123 E HN 0.202 nan 8.360 nan 0.000 0.453 124 L N 0.128 121.419 121.223 0.112 0.000 2.083 124 L HA -0.114 4.218 4.340 -0.014 0.000 0.209 124 L C 2.426 179.470 176.870 0.290 0.000 1.083 124 L CA 0.864 55.803 54.840 0.164 0.000 0.752 124 L CB -0.388 41.643 42.059 -0.047 0.000 0.899 124 L HN 0.197 nan 8.230 nan 0.000 0.433 125 I N -0.051 120.579 120.570 0.100 0.000 2.423 125 I HA -0.305 3.856 4.170 -0.014 0.000 0.254 125 I C 2.427 178.596 176.117 0.087 0.000 1.151 125 I CA 1.248 62.600 61.300 0.088 0.000 1.421 125 I CB -0.215 37.775 38.000 -0.018 0.000 1.079 125 I HN 0.254 nan 8.210 nan 0.000 0.431 126 K N -0.078 120.315 120.400 -0.012 0.000 2.209 126 K HA -0.181 4.131 4.320 -0.014 0.000 0.204 126 K C 1.631 178.139 176.600 -0.152 0.000 1.048 126 K CA 1.432 57.570 56.287 -0.249 0.000 0.940 126 K CB -0.187 31.901 32.500 -0.686 0.000 0.729 126 K HN 0.386 nan 8.250 nan 0.000 0.451 127 Y N -1.003 119.403 120.300 0.176 0.000 2.523 127 Y HA -0.018 4.524 4.550 -0.014 0.000 0.279 127 Y C 0.678 176.574 175.900 -0.006 0.000 1.139 127 Y CA -0.388 57.822 58.100 0.184 0.000 1.296 127 Y CB -0.095 38.531 38.460 0.276 0.000 1.045 127 Y HN -0.021 nan 8.280 nan 0.000 0.538 128 Y N 2.346 122.589 120.300 -0.095 0.000 2.465 128 Y HA 0.210 4.751 4.550 -0.014 0.000 0.331 128 Y C -0.387 175.372 175.900 -0.235 0.000 1.102 128 Y CA -0.747 57.089 58.100 -0.440 0.000 1.358 128 Y CB 0.269 38.523 38.460 -0.344 0.000 1.213 128 Y HN 0.006 nan 8.280 nan 0.000 0.525 129 D N 9.115 129.026 120.400 -0.815 0.000 2.386 129 D HA 0.218 4.850 4.640 -0.014 0.000 0.247 129 D C -2.207 173.675 176.300 -0.698 0.000 1.336 129 D CA -1.970 51.691 54.000 -0.563 0.000 0.976 129 D CB 1.841 42.524 40.800 -0.196 0.000 1.257 129 D HN 0.315 nan 8.370 nan 0.000 0.570 130 P HA -0.156 nan 4.420 nan 0.000 0.226 130 P C 1.179 178.335 177.300 -0.239 0.000 1.146 130 P CA 1.053 63.846 63.100 -0.512 0.000 0.773 130 P CB -0.002 31.516 31.700 -0.304 0.000 0.772 131 T N -4.214 110.222 114.554 -0.195 0.000 2.985 131 T HA -0.102 4.240 4.350 -0.014 0.000 0.266 131 T C 1.362 175.876 174.700 -0.309 0.000 1.076 131 T CA 1.118 63.091 62.100 -0.211 0.000 1.135 131 T CB -0.984 67.758 68.868 -0.210 0.000 0.890 131 T HN 0.221 nan 8.240 nan 0.000 0.480 132 H N -0.151 118.845 119.070 -0.124 0.000 2.827 132 H HA 0.519 5.067 4.556 -0.014 0.000 0.269 132 H C -0.010 175.304 175.328 -0.022 0.000 1.031 132 H CA -0.343 55.668 56.048 -0.062 0.000 1.202 132 H CB 0.460 30.191 29.762 -0.051 0.000 1.511 132 H HN 0.354 nan 8.280 nan 0.000 0.517 133 I N 0.981 121.565 120.570 0.024 0.000 2.411 133 I HA 0.343 4.505 4.170 -0.014 0.000 0.284 133 I C 0.013 176.193 176.117 0.104 0.000 1.012 133 I CA -0.924 60.428 61.300 0.086 0.000 1.119 133 I CB 1.940 39.938 38.000 -0.004 0.000 1.261 133 I HN 0.062 nan 8.210 nan 0.000 0.448 134 A N 8.334 131.272 122.820 0.198 0.000 3.033 134 A HA 0.573 4.885 4.320 -0.014 0.000 0.250 134 A C -0.063 177.601 177.584 0.133 0.000 1.633 134 A CA 0.303 52.454 52.037 0.191 0.000 1.290 134 A CB -0.589 18.568 19.000 0.262 0.000 1.048 134 A HN 0.657 nan 8.150 nan 0.000 0.648 135 L N 0.081 121.347 121.223 0.072 0.000 2.465 135 L HA 0.341 4.673 4.340 -0.014 0.000 0.257 135 L C -0.603 176.326 176.870 0.100 0.000 0.988 135 L CA -1.221 53.596 54.840 -0.039 0.000 0.827 135 L CB 2.086 44.041 42.059 -0.173 0.000 1.397 135 L HN 0.505 nan 8.230 nan 0.000 0.410 136 D N 0.768 121.174 120.400 0.010 0.000 2.384 136 D HA 0.049 4.681 4.640 -0.014 0.000 0.244 136 D C 0.446 176.619 176.300 -0.212 0.000 1.251 136 D CA -0.452 53.547 54.000 -0.002 0.000 0.961 136 D CB 1.494 42.273 40.800 -0.034 0.000 1.116 136 D HN 0.444 nan 8.370 nan 0.000 0.484 137 K N -0.161 119.973 120.400 -0.443 0.000 1.991 137 K HA -0.199 4.113 4.320 -0.014 0.000 0.212 137 K C 2.006 178.407 176.600 -0.332 0.000 1.049 137 K CA 1.444 57.266 56.287 -0.774 0.000 0.932 137 K CB -0.036 32.150 32.500 -0.523 0.000 0.717 137 K HN 0.445 nan 8.250 nan 0.000 0.441 138 E N 0.332 120.422 120.200 -0.184 0.000 2.070 138 E HA -0.226 4.116 4.350 -0.014 0.000 0.197 138 E C 1.716 178.250 176.600 -0.110 0.000 1.004 138 E CA 1.586 57.925 56.400 -0.102 0.000 0.805 138 E CB -0.021 29.643 29.700 -0.060 0.000 0.744 138 E HN 0.313 nan 8.360 nan 0.000 0.451 139 D N -0.339 119.991 120.400 -0.116 0.000 2.144 139 D HA -0.131 4.501 4.640 -0.014 0.000 0.200 139 D C 1.640 177.850 176.300 -0.149 0.000 0.978 139 D CA 0.515 54.434 54.000 -0.134 0.000 0.833 139 D CB -0.288 40.420 40.800 -0.154 0.000 0.961 139 D HN 0.124 nan 8.370 nan 0.000 0.470 140 F N 1.534 121.330 119.950 -0.256 0.000 2.075 140 F HA -0.136 4.383 4.527 -0.013 0.000 0.297 140 F C 2.146 177.825 175.800 -0.201 0.000 1.113 140 F CA 1.177 59.053 58.000 -0.207 0.000 1.218 140 F CB -0.422 38.468 39.000 -0.183 0.000 0.984 140 F HN -0.146 nan 8.300 nan 0.000 0.472 141 I N 0.558 120.936 120.570 -0.320 0.000 2.179 141 I HA -0.364 3.798 4.170 -0.014 0.000 0.242 141 I C 2.073 177.988 176.117 -0.336 0.000 1.088 141 I CA 1.462 62.534 61.300 -0.381 0.000 1.357 141 I CB -0.693 37.161 38.000 -0.243 0.000 1.051 141 I HN 0.195 nan 8.210 nan 0.000 0.409 142 N N 0.745 119.302 118.700 -0.238 0.000 2.120 142 N HA -0.179 4.553 4.740 -0.014 0.000 0.188 142 N C 1.768 177.101 175.510 -0.295 0.000 1.024 142 N CA 1.136 54.066 53.050 -0.200 0.000 0.852 142 N CB -0.517 37.889 38.487 -0.136 0.000 1.003 142 N HN 0.206 nan 8.380 nan 0.000 0.424 143 L N 1.034 122.021 121.223 -0.393 0.000 2.017 143 L HA -0.055 4.277 4.340 -0.014 0.000 0.208 143 L C 1.792 178.120 176.870 -0.904 0.000 1.073 143 L CA 1.367 55.864 54.840 -0.573 0.000 0.745 143 L CB -0.584 41.176 42.059 -0.498 0.000 0.894 143 L HN 0.019 nan 8.230 nan 0.000 0.432 144 I N -0.484 119.627 120.570 -0.765 0.000 2.286 144 I HA -0.277 3.885 4.170 -0.014 0.000 0.248 144 I C 2.538 178.466 176.117 -0.315 0.000 1.115 144 I CA 1.328 62.281 61.300 -0.577 0.000 1.392 144 I CB -1.256 36.430 38.000 -0.523 0.000 1.065 144 I HN 0.302 nan 8.210 nan 0.000 0.418 145 L N -0.384 120.676 121.223 -0.272 0.000 2.141 145 L HA -0.172 4.160 4.340 -0.014 0.000 0.209 145 L C 2.560 179.393 176.870 -0.063 0.000 1.094 145 L CA 0.832 55.601 54.840 -0.118 0.000 0.763 145 L CB -0.444 41.564 42.059 -0.085 0.000 0.908 145 L HN 0.206 nan 8.230 nan 0.000 0.437 146 L N -1.264 119.868 121.223 -0.152 0.000 2.046 146 L HA -0.215 4.117 4.340 -0.014 0.000 0.208 146 L C 2.612 179.588 176.870 0.178 0.000 1.077 146 L CA 1.232 56.049 54.840 -0.039 0.000 0.747 146 L CB -0.511 41.477 42.059 -0.119 0.000 0.896 146 L HN 0.158 nan 8.230 nan 0.000 0.432 147 F N 0.170 120.193 119.950 0.123 0.000 2.102 147 F HA -0.183 4.336 4.527 -0.014 0.000 0.298 147 F C 2.377 178.392 175.800 0.359 0.000 1.105 147 F CA 0.942 59.098 58.000 0.261 0.000 1.239 147 F CB -1.175 37.888 39.000 0.105 0.000 0.991 147 F HN -0.060 nan 8.300 nan 0.000 0.474 148 L N -0.266 121.160 121.223 0.339 0.000 2.017 148 L HA -0.192 4.140 4.340 -0.014 0.000 0.208 148 L C 2.313 179.418 176.870 0.391 0.000 1.073 148 L CA 1.591 56.532 54.840 0.169 0.000 0.745 148 L CB -0.829 41.104 42.059 -0.210 0.000 0.894 148 L HN 0.174 nan 8.230 nan 0.000 0.432 149 E N -0.439 119.952 120.200 0.317 0.000 2.107 149 E HA -0.144 4.198 4.350 -0.014 0.000 0.191 149 E C 2.118 178.922 176.600 0.340 0.000 0.982 149 E CA 1.507 58.113 56.400 0.344 0.000 0.809 149 E CB -0.107 29.688 29.700 0.159 0.000 0.756 149 E HN 0.409 nan 8.360 nan 0.000 0.459 150 T N 0.804 115.547 114.554 0.314 0.000 2.833 150 T HA -0.171 4.171 4.350 -0.014 0.000 0.269 150 T C 1.168 175.950 174.700 0.138 0.000 1.054 150 T CA 0.733 62.981 62.100 0.248 0.000 1.135 150 T CB -0.247 68.833 68.868 0.354 0.000 0.869 150 T HN 0.430 nan 8.240 nan 0.000 0.466 151 W N 0.594 121.861 121.300 -0.056 0.000 2.388 151 W HA -0.180 4.472 4.660 -0.014 0.000 0.294 151 W C 1.614 178.063 176.519 -0.117 0.000 1.212 151 W CA 0.576 57.724 57.345 -0.329 0.000 1.271 151 W CB -0.333 29.076 29.460 -0.084 0.000 1.126 151 W HN 0.294 nan 8.180 nan 0.000 0.535 152 Y N -0.140 120.109 120.300 -0.084 0.000 2.114 152 Y HA -0.317 4.225 4.550 -0.014 0.000 0.282 152 Y C 2.471 178.259 175.900 -0.187 0.000 1.165 152 Y CA 2.527 60.510 58.100 -0.194 0.000 1.148 152 Y CB -1.432 36.995 38.460 -0.055 0.000 0.972 152 Y HN -0.052 nan 8.280 nan 0.000 0.504 153 F N 0.508 120.457 119.950 -0.001 0.000 2.051 153 F HA -0.205 4.315 4.527 -0.012 0.000 0.296 153 F C 2.451 178.203 175.800 -0.079 0.000 1.122 153 F CA 1.557 59.569 58.000 0.020 0.000 1.201 153 F CB -0.275 38.732 39.000 0.011 0.000 0.978 153 F HN -0.199 nan 8.300 nan 0.000 0.472 154 R N 0.579 121.049 120.500 -0.051 0.000 2.091 154 R HA -0.173 4.158 4.340 -0.014 0.000 0.238 154 R C 2.364 178.342 176.300 -0.536 0.000 1.136 154 R CA 1.349 57.298 56.100 -0.251 0.000 0.959 154 R CB -1.364 28.747 30.300 -0.315 0.000 0.856 154 R HN 0.455 nan 8.270 nan 0.000 0.437 155 A N 1.338 123.498 122.820 -1.100 0.000 1.902 155 A HA -0.198 4.113 4.320 -0.014 0.000 0.217 155 A C 2.390 179.645 177.584 -0.547 0.000 1.181 155 A CA 2.101 53.448 52.037 -1.150 0.000 0.623 155 A CB -0.578 17.433 19.000 -1.648 0.000 0.818 155 A HN 0.492 nan 8.150 nan 0.000 0.443 156 S N -0.962 114.491 115.700 -0.411 0.000 2.368 156 S HA -0.130 4.331 4.470 -0.014 0.000 0.225 156 S C 1.815 176.229 174.600 -0.309 0.000 1.030 156 S CA 1.473 59.491 58.200 -0.304 0.000 0.999 156 S CB -0.820 62.246 63.200 -0.224 0.000 0.844 156 S HN 0.426 nan 8.310 nan 0.000 0.459 157 F N 1.872 121.614 119.950 -0.347 0.000 2.163 157 F HA 0.047 4.567 4.527 -0.012 0.000 0.297 157 F C 3.232 178.977 175.800 -0.092 0.000 1.094 157 F CA 1.072 58.986 58.000 -0.143 0.000 1.290 157 F CB -0.582 38.321 39.000 -0.163 0.000 1.017 157 F HN 0.354 nan 8.300 nan 0.000 0.483 158 S N -0.084 115.620 115.700 0.008 0.000 2.368 158 S HA -0.298 4.163 4.470 -0.014 0.000 0.225 158 S C 2.080 176.625 174.600 -0.092 0.000 1.030 158 S CA 1.718 59.907 58.200 -0.019 0.000 0.999 158 S CB -0.395 62.770 63.200 -0.058 0.000 0.844 158 S HN 0.435 nan 8.310 nan 0.000 0.459 159 Q N 1.011 120.702 119.800 -0.181 0.000 2.124 159 Q HA -0.083 4.249 4.340 -0.014 0.000 0.202 159 Q C 1.992 177.839 176.000 -0.256 0.000 0.977 159 Q CA 2.045 57.730 55.803 -0.197 0.000 0.850 159 Q CB -0.300 28.303 28.738 -0.224 0.000 0.901 159 Q HN 0.595 nan 8.270 nan 0.000 0.429 160 K N -1.255 118.907 120.400 -0.397 0.000 2.098 160 K HA 0.039 4.351 4.320 -0.014 0.000 0.203 160 K C 0.753 176.930 176.600 -0.704 0.000 1.051 160 K CA 1.188 57.062 56.287 -0.689 0.000 0.957 160 K CB 0.018 31.860 32.500 -1.098 0.000 0.738 160 K HN 0.298 nan 8.250 nan 0.000 0.447 161 F N -0.950 118.949 119.950 -0.085 0.000 2.706 161 F HA 0.418 4.937 4.527 -0.012 0.000 0.313 161 F C 1.058 176.850 175.800 -0.013 0.000 1.096 161 F CA -0.389 57.589 58.000 -0.036 0.000 1.219 161 F CB 1.395 40.396 39.000 0.003 0.000 1.051 161 F HN 0.126 nan 8.300 nan 0.000 0.568 162 G N 0.297 109.160 108.800 0.105 0.000 3.214 162 G HA2 0.639 4.590 3.960 -0.014 0.000 0.188 162 G HA3 0.639 4.590 3.960 -0.014 0.000 0.188 162 G C -1.240 173.675 174.900 0.025 0.000 1.126 162 G CA -0.570 44.576 45.100 0.076 0.000 0.796 162 G HN -0.074 nan 8.290 nan 0.000 0.631 163 I N 1.188 121.775 120.570 0.028 0.000 2.411 163 I HA 0.265 4.426 4.170 -0.014 0.000 0.284 163 I C 0.813 176.940 176.117 0.017 0.000 1.012 163 I CA -0.446 60.863 61.300 0.015 0.000 1.119 163 I CB 2.087 40.103 38.000 0.027 0.000 1.261 163 I HN 0.407 nan 8.210 nan 0.000 0.448 164 I N 4.765 125.331 120.570 -0.006 0.000 2.394 164 I HA -0.190 3.972 4.170 -0.014 0.000 0.251 164 I C 2.034 178.160 176.117 0.015 0.000 1.136 164 I CA 1.924 63.224 61.300 -0.000 0.000 1.425 164 I CB -0.040 37.938 38.000 -0.038 0.000 1.079 164 I HN 0.556 nan 8.210 nan 0.000 0.425 165 E N 0.693 120.898 120.200 0.009 0.000 2.058 165 E HA -0.225 4.117 4.350 -0.014 0.000 0.194 165 E C 1.894 178.514 176.600 0.032 0.000 0.997 165 E CA 1.698 58.107 56.400 0.015 0.000 0.801 165 E CB -0.395 29.330 29.700 0.042 0.000 0.746 165 E HN 0.491 nan 8.360 nan 0.000 0.450 166 D N -0.273 120.156 120.400 0.049 0.000 2.097 166 D HA -0.090 4.542 4.640 -0.014 0.000 0.195 166 D C 1.986 178.335 176.300 0.081 0.000 0.989 166 D CA 1.256 55.296 54.000 0.066 0.000 0.827 166 D CB -0.401 40.437 40.800 0.062 0.000 0.966 166 D HN 0.017 nan 8.370 nan 0.000 0.456 167 S N 0.475 116.234 115.700 0.098 0.000 2.368 167 S HA -0.141 4.321 4.470 -0.014 0.000 0.225 167 S C 1.792 176.514 174.600 0.203 0.000 1.030 167 S CA 0.993 59.302 58.200 0.182 0.000 0.999 167 S CB -0.072 63.245 63.200 0.195 0.000 0.844 167 S HN 0.290 nan 8.310 nan 0.000 0.459 168 K N 1.384 121.799 120.400 0.025 0.000 2.032 168 K HA -0.053 4.259 4.320 -0.014 0.000 0.209 168 K C 1.960 178.397 176.600 -0.271 0.000 1.048 168 K CA 1.288 57.289 56.287 -0.475 0.000 0.927 168 K CB -0.245 31.582 32.500 -1.121 0.000 0.712 168 K HN 0.246 nan 8.250 nan 0.000 0.441 169 N N 0.810 119.504 118.700 -0.009 0.000 2.084 169 N HA -0.175 4.556 4.740 -0.014 0.000 0.190 169 N C 1.856 177.422 175.510 0.095 0.000 1.030 169 N CA 0.960 54.119 53.050 0.182 0.000 0.849 169 N CB -0.196 38.406 38.487 0.191 0.000 1.012 169 N HN 0.216 nan 8.380 nan 0.000 0.423 170 R N 0.097 120.653 120.500 0.094 0.000 2.081 170 R HA -0.127 4.204 4.340 -0.014 0.000 0.235 170 R C 2.096 178.452 176.300 0.094 0.000 1.131 170 R CA 1.094 57.251 56.100 0.095 0.000 0.960 170 R CB -0.466 29.909 30.300 0.124 0.000 0.856 170 R HN 0.144 nan 8.270 nan 0.000 0.436 171 F N 1.873 121.807 119.950 -0.027 0.000 2.186 171 F HA -0.104 4.415 4.527 -0.013 0.000 0.299 171 F C 2.369 178.042 175.800 -0.212 0.000 1.090 171 F CA 1.691 59.656 58.000 -0.059 0.000 1.307 171 F CB -0.208 38.806 39.000 0.023 0.000 1.019 171 F HN -0.041 nan 8.300 nan 0.000 0.489 172 K N 0.191 120.432 120.400 -0.266 0.000 2.026 172 K HA -0.196 4.115 4.320 -0.014 0.000 0.208 172 K C 1.777 178.013 176.600 -0.606 0.000 1.048 172 K CA 2.035 58.011 56.287 -0.518 0.000 0.929 172 K CB -0.347 32.021 32.500 -0.221 0.000 0.713 172 K HN 0.160 nan 8.250 nan 0.000 0.439 173 D N 0.735 120.963 120.400 -0.287 0.000 2.123 173 D HA -0.174 4.458 4.640 -0.014 0.000 0.196 173 D C 2.076 178.275 176.300 -0.169 0.000 0.992 173 D CA 1.247 55.155 54.000 -0.152 0.000 0.833 173 D CB -0.145 40.631 40.800 -0.040 0.000 0.954 173 D HN 0.414 nan 8.370 nan 0.000 0.455 174 Q N 0.222 119.884 119.800 -0.231 0.000 2.050 174 Q HA -0.095 4.237 4.340 -0.014 0.000 0.202 174 Q C 2.461 178.253 176.000 -0.346 0.000 0.980 174 Q CA 0.861 56.531 55.803 -0.221 0.000 0.840 174 Q CB -0.043 28.584 28.738 -0.185 0.000 0.898 174 Q HN 0.131 nan 8.270 nan 0.000 0.424 175 V N 0.090 119.589 119.914 -0.693 0.000 2.343 175 V HA -0.257 3.855 4.120 -0.014 0.000 0.247 175 V C 1.970 177.734 176.094 -0.550 0.000 1.051 175 V CA 1.624 63.305 62.300 -1.032 0.000 1.036 175 V CB -0.608 30.304 31.823 -1.518 0.000 0.654 175 V HN 0.371 nan 8.190 nan 0.000 0.451 176 Y N 0.045 120.080 120.300 -0.440 0.000 2.293 176 Y HA -0.141 4.401 4.550 -0.013 0.000 0.291 176 Y C 2.910 178.776 175.900 -0.058 0.000 1.137 176 Y CA 1.202 59.175 58.100 -0.211 0.000 1.202 176 Y CB -1.132 37.309 38.460 -0.031 0.000 0.990 176 Y HN 0.309 nan 8.280 nan 0.000 0.537 177 S N -0.256 115.492 115.700 0.081 0.000 2.368 177 S HA -0.106 4.356 4.470 -0.014 0.000 0.224 177 S C 2.090 176.722 174.600 0.053 0.000 1.029 177 S CA 0.839 59.076 58.200 0.062 0.000 0.988 177 S CB -0.363 62.851 63.200 0.024 0.000 0.838 177 S HN 0.404 nan 8.310 nan 0.000 0.462 178 L N 0.620 121.874 121.223 0.052 0.000 2.056 178 L HA -0.012 4.320 4.340 -0.014 0.000 0.207 178 L C 2.471 179.476 176.870 0.226 0.000 1.078 178 L CA 0.719 55.640 54.840 0.134 0.000 0.749 178 L CB -0.495 41.712 42.059 0.246 0.000 0.901 178 L HN 0.337 nan 8.230 nan 0.000 0.433 179 L N 0.303 121.687 121.223 0.268 0.000 2.083 179 L HA -0.168 4.164 4.340 -0.014 0.000 0.209 179 L C 2.191 179.240 176.870 0.298 0.000 1.083 179 L CA 1.653 56.710 54.840 0.360 0.000 0.752 179 L CB -0.898 41.287 42.059 0.210 0.000 0.899 179 L HN 0.235 nan 8.230 nan 0.000 0.433 180 N N -0.620 118.211 118.700 0.219 0.000 2.272 180 N HA -0.156 4.576 4.740 -0.014 0.000 0.185 180 N C 1.886 177.422 175.510 0.044 0.000 1.014 180 N CA 1.429 54.581 53.050 0.169 0.000 0.870 180 N CB -0.435 38.126 38.487 0.123 0.000 0.975 180 N HN 0.259 nan 8.380 nan 0.000 0.433 181 V N 0.055 119.919 119.914 -0.084 0.000 2.568 181 V HA -0.182 3.930 4.120 -0.014 0.000 0.253 181 V C 1.071 176.867 176.094 -0.498 0.000 1.072 181 V CA 1.312 63.400 62.300 -0.353 0.000 1.084 181 V CB -0.543 30.917 31.823 -0.604 0.000 0.676 181 V HN 0.170 nan 8.190 nan 0.000 0.469 182 F N -1.632 118.400 119.950 0.136 0.000 2.678 182 F HA 0.351 4.870 4.527 -0.014 0.000 0.305 182 F C 0.678 176.558 175.800 0.134 0.000 1.090 182 F CA -0.586 57.495 58.000 0.135 0.000 1.272 182 F CB 0.156 39.256 39.000 0.167 0.000 1.060 182 F HN -0.040 nan 8.300 nan 0.000 0.576 183 L N 1.754 123.119 121.223 0.236 0.000 2.331 183 L HA 0.275 4.607 4.340 -0.014 0.000 0.278 183 L C 0.132 177.074 176.870 0.120 0.000 1.106 183 L CA 0.419 55.376 54.840 0.195 0.000 0.824 183 L CB 0.808 42.968 42.059 0.169 0.000 1.142 183 L HN 0.160 nan 8.230 nan 0.000 0.443 184 K N 0.000 120.467 120.400 0.111 0.000 2.780 184 K HA 0.000 4.312 4.320 -0.014 0.000 0.191 184 K CA 0.000 56.314 56.287 0.045 0.000 0.838 184 K CB 0.000 32.500 32.500 0.001 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543