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 1msd_1_A DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAYVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMACKK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.438 176.600 -0.271 0.000 0.988 1 K CA 0.000 56.192 56.287 -0.158 0.000 0.838 1 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 2 H N -0.193 118.842 119.070 -0.058 0.000 2.569 2 H HA 0.502 5.055 4.556 -0.006 0.000 0.357 2 H C -0.907 174.380 175.328 -0.069 0.000 1.153 2 H CA -0.411 55.577 56.048 -0.099 0.000 1.193 2 H CB 2.187 31.796 29.762 -0.255 0.000 1.602 2 H HN 0.367 nan 8.280 nan 0.000 0.523 3 S N 1.669 117.436 115.700 0.112 0.000 2.568 3 S HA 0.293 4.760 4.470 -0.005 0.000 0.293 3 S C -0.758 173.915 174.600 0.120 0.000 1.089 3 S CA -0.855 57.392 58.200 0.079 0.000 0.945 3 S CB 1.375 64.607 63.200 0.053 0.000 1.077 3 S HN 0.417 nan 8.310 nan 0.000 0.485 4 L N 4.839 126.069 121.223 0.013 0.000 2.433 4 L HA 0.252 4.589 4.340 -0.005 0.000 0.275 4 L C -1.772 175.078 176.870 -0.032 0.000 1.128 4 L CA -1.431 53.340 54.840 -0.115 0.000 0.875 4 L CB 0.581 42.490 42.059 -0.251 0.000 1.171 4 L HN 0.450 nan 8.230 nan 0.000 0.463 5 P HA 0.008 nan 4.420 nan 0.000 0.265 5 P C -1.138 176.278 177.300 0.195 0.000 1.187 5 P CA -0.249 62.949 63.100 0.164 0.000 0.766 5 P CB 0.507 32.390 31.700 0.304 0.000 0.820 6 D N 2.094 122.568 120.400 0.124 0.000 2.345 6 D HA 0.234 4.871 4.640 -0.005 0.000 0.247 6 D C 0.563 176.802 176.300 -0.101 0.000 1.108 6 D CA -0.277 53.779 54.000 0.093 0.000 0.894 6 D CB 0.275 41.066 40.800 -0.016 0.000 1.203 6 D HN 0.304 nan 8.370 nan 0.000 0.430 7 L N -0.555 120.344 121.223 -0.540 0.000 2.395 7 L HA 0.490 4.828 4.340 -0.005 0.000 0.269 7 L C -1.947 174.479 176.870 -0.739 0.000 1.133 7 L CA -1.718 52.648 54.840 -0.789 0.000 0.812 7 L CB 0.801 42.056 42.059 -1.339 0.000 1.125 7 L HN 0.118 nan 8.230 nan 0.000 0.452 8 P HA 0.148 nan 4.420 nan 0.000 0.255 8 P C -1.477 175.659 177.300 -0.274 0.000 1.301 8 P CA 0.414 63.251 63.100 -0.438 0.000 0.817 8 P CB -0.202 31.375 31.700 -0.205 0.000 1.259 9 Y N -4.533 115.714 120.300 -0.087 0.000 2.592 9 Y HA 0.503 5.050 4.550 -0.006 0.000 0.334 9 Y C -0.570 175.242 175.900 -0.146 0.000 1.136 9 Y CA -1.956 56.094 58.100 -0.083 0.000 1.042 9 Y CB 0.103 38.538 38.460 -0.041 0.000 1.325 9 Y HN -0.351 nan 8.280 nan 0.000 0.457 10 D N 0.751 121.170 120.400 0.032 0.000 2.368 10 D HA 0.016 4.653 4.640 -0.005 0.000 0.240 10 D C 0.720 177.092 176.300 0.121 0.000 1.169 10 D CA 0.368 54.300 54.000 -0.113 0.000 0.906 10 D CB 0.593 41.327 40.800 -0.111 0.000 1.187 10 D HN 0.672 nan 8.370 nan 0.000 0.435 11 Y N 0.991 121.318 120.300 0.045 0.000 2.096 11 Y HA -0.253 4.291 4.550 -0.011 0.000 0.276 11 Y C 2.436 178.374 175.900 0.063 0.000 1.209 11 Y CA 1.370 59.505 58.100 0.059 0.000 1.137 11 Y CB -1.389 37.086 38.460 0.025 0.000 0.956 11 Y HN 0.560 nan 8.280 nan 0.000 0.506 12 G N -0.452 108.479 108.800 0.218 0.000 2.476 12 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.218 12 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.218 12 G C 1.890 176.831 174.900 0.069 0.000 1.164 12 G CA 1.500 46.666 45.100 0.110 0.000 0.768 12 G HN 0.546 nan 8.290 nan 0.000 0.560 13 A N -0.132 122.730 122.820 0.070 0.000 2.285 13 A HA 0.168 4.485 4.320 -0.005 0.000 0.214 13 A C 1.903 179.441 177.584 -0.076 0.000 1.188 13 A CA 0.848 52.893 52.037 0.014 0.000 0.707 13 A CB -0.257 18.777 19.000 0.055 0.000 0.771 13 A HN 0.404 nan 8.150 nan 0.000 0.488 14 L N -0.335 120.846 121.223 -0.071 0.000 2.910 14 L HA 0.161 4.498 4.340 -0.005 0.000 0.252 14 L C -0.101 176.771 176.870 0.003 0.000 1.195 14 L CA -0.408 54.384 54.840 -0.080 0.000 1.003 14 L CB 0.019 41.976 42.059 -0.171 0.000 1.328 14 L HN 0.214 nan 8.230 nan 0.000 0.540 15 E N 2.457 122.645 120.200 -0.020 0.000 2.384 15 E HA 0.051 4.398 4.350 -0.005 0.000 0.266 15 E C -1.517 174.946 176.600 -0.228 0.000 1.012 15 E CA -0.949 55.405 56.400 -0.078 0.000 0.901 15 E CB 1.109 30.783 29.700 -0.043 0.000 0.967 15 E HN 0.060 nan 8.360 nan 0.000 0.435 16 P HA 0.096 nan 4.420 nan 0.000 0.268 16 P C 0.570 177.753 177.300 -0.195 0.000 1.329 16 P CA 0.212 63.135 63.100 -0.294 0.000 0.899 16 P CB 0.392 31.948 31.700 -0.239 0.000 1.378 17 H N 0.478 119.600 119.070 0.086 0.000 2.357 17 H HA 0.143 4.697 4.556 -0.005 0.000 0.301 17 H C 0.993 176.468 175.328 0.244 0.000 1.082 17 H CA 0.954 57.082 56.048 0.133 0.000 1.342 17 H CB 0.263 30.052 29.762 0.045 0.000 1.389 17 H HN 0.205 nan 8.280 nan 0.000 0.511 18 I N 2.546 123.279 120.570 0.272 0.000 2.478 18 I HA 0.049 4.216 4.170 -0.005 0.000 0.287 18 I C -0.305 175.911 176.117 0.165 0.000 1.042 18 I CA -1.030 60.445 61.300 0.292 0.000 1.067 18 I CB 1.927 40.095 38.000 0.280 0.000 1.233 18 I HN 0.115 nan 8.210 nan 0.000 0.431 19 N N 5.106 123.885 118.700 0.132 0.000 2.513 19 N HA 0.239 4.976 4.740 -0.005 0.000 0.274 19 N C 0.831 176.396 175.510 0.090 0.000 1.189 19 N CA -0.211 52.883 53.050 0.073 0.000 0.975 19 N CB 1.358 39.860 38.487 0.025 0.000 1.157 19 N HN 0.660 nan 8.380 nan 0.000 0.465 20 A N 0.843 123.712 122.820 0.081 0.000 2.084 20 A HA -0.273 4.044 4.320 -0.005 0.000 0.221 20 A C 2.029 179.632 177.584 0.033 0.000 1.161 20 A CA 1.813 53.910 52.037 0.100 0.000 0.653 20 A CB -0.967 18.114 19.000 0.135 0.000 0.802 20 A HN 0.904 nan 8.150 nan 0.000 0.457 21 Q N -0.352 119.463 119.800 0.025 0.000 2.079 21 Q HA -0.118 4.219 4.340 -0.005 0.000 0.200 21 Q C 1.865 177.861 176.000 -0.008 0.000 0.974 21 Q CA 1.656 57.457 55.803 -0.003 0.000 0.840 21 Q CB -0.245 28.498 28.738 0.009 0.000 0.898 21 Q HN 0.714 nan 8.270 nan 0.000 0.430 22 I N 0.115 120.716 120.570 0.051 0.000 2.179 22 I HA -0.286 3.881 4.170 -0.005 0.000 0.242 22 I C 2.207 178.406 176.117 0.136 0.000 1.088 22 I CA 0.817 62.187 61.300 0.117 0.000 1.357 22 I CB -0.199 37.910 38.000 0.182 0.000 1.051 22 I HN 0.365 nan 8.210 nan 0.000 0.409 23 M N -0.304 119.343 119.600 0.078 0.000 2.175 23 M HA -0.207 4.270 4.480 -0.005 0.000 0.264 23 M C 2.274 178.292 176.300 -0.470 0.000 1.063 23 M CA 1.643 56.946 55.300 0.004 0.000 1.119 23 M CB -1.196 31.473 32.600 0.115 0.000 1.377 23 M HN 0.214 nan 8.290 nan 0.000 0.415 24 Q N 0.541 119.897 119.800 -0.740 0.000 2.014 24 Q HA -0.144 4.193 4.340 -0.005 0.000 0.207 24 Q C 2.092 177.793 176.000 -0.497 0.000 0.993 24 Q CA 1.879 57.014 55.803 -1.113 0.000 0.850 24 Q CB -0.245 28.226 28.738 -0.445 0.000 0.916 24 Q HN 0.519 nan 8.270 nan 0.000 0.417 25 L N -1.809 119.296 121.223 -0.196 0.000 2.072 25 L HA -0.121 4.216 4.340 -0.005 0.000 0.205 25 L C 2.329 179.256 176.870 0.095 0.000 1.079 25 L CA 1.375 56.170 54.840 -0.075 0.000 0.752 25 L CB -0.769 41.264 42.059 -0.044 0.000 0.906 25 L HN 0.381 nan 8.230 nan 0.000 0.436 26 H N -0.911 118.289 119.070 0.216 0.000 2.353 26 H HA -0.246 4.306 4.556 -0.006 0.000 0.298 26 H C 2.495 178.051 175.328 0.380 0.000 1.103 26 H CA 1.981 58.293 56.048 0.440 0.000 1.293 26 H CB 0.156 30.281 29.762 0.605 0.000 1.372 26 H HN 0.319 nan 8.280 nan 0.000 0.501 27 H N -0.763 118.372 119.070 0.109 0.000 2.343 27 H HA -0.080 4.471 4.556 -0.007 0.000 0.303 27 H C 2.395 177.742 175.328 0.030 0.000 1.068 27 H CA 1.453 57.445 56.048 -0.093 0.000 1.359 27 H CB 0.330 29.825 29.762 -0.445 0.000 1.402 27 H HN 0.461 nan 8.280 nan 0.000 0.515 28 S N 0.350 116.059 115.700 0.015 0.000 2.339 28 S HA 0.004 4.471 4.470 -0.005 0.000 0.213 28 S C 2.036 176.592 174.600 -0.074 0.000 1.033 28 S CA 0.090 58.260 58.200 -0.050 0.000 0.950 28 S CB 0.037 63.238 63.200 0.002 0.000 0.893 28 S HN 0.195 nan 8.310 nan 0.000 0.492 29 K N 0.830 121.161 120.400 -0.115 0.000 2.007 29 K HA 0.039 4.356 4.320 -0.005 0.000 0.206 29 K C 2.356 178.805 176.600 -0.251 0.000 1.047 29 K CA 1.343 57.505 56.287 -0.209 0.000 0.937 29 K CB -0.733 31.585 32.500 -0.304 0.000 0.718 29 K HN 0.532 nan 8.250 nan 0.000 0.438 30 H N -0.121 118.907 119.070 -0.071 0.000 2.276 30 H HA -0.112 4.445 4.556 0.002 0.000 0.301 30 H C 2.328 177.654 175.328 -0.004 0.000 1.073 30 H CA 1.546 57.517 56.048 -0.128 0.000 1.311 30 H CB -0.501 29.167 29.762 -0.156 0.000 1.379 30 H HN 0.288 nan 8.280 nan 0.000 0.494 31 H N 1.096 120.292 119.070 0.210 0.000 2.387 31 H HA 0.018 4.571 4.556 -0.005 0.000 0.299 31 H C 2.083 177.545 175.328 0.223 0.000 1.090 31 H CA 1.361 57.596 56.048 0.312 0.000 1.332 31 H CB -0.285 29.686 29.762 0.349 0.000 1.386 31 H HN 0.337 nan 8.280 nan 0.000 0.516 32 A N 0.787 123.683 122.820 0.127 0.000 1.969 32 A HA -0.012 4.305 4.320 -0.005 0.000 0.218 32 A C 2.729 180.323 177.584 0.018 0.000 1.169 32 A CA 1.597 53.640 52.037 0.010 0.000 0.635 32 A CB -1.083 17.878 19.000 -0.065 0.000 0.810 32 A HN 0.554 nan 8.150 nan 0.000 0.445 33 A N -0.782 122.007 122.820 -0.051 0.000 1.892 33 A HA -0.156 4.161 4.320 -0.005 0.000 0.218 33 A C 2.075 179.613 177.584 -0.078 0.000 1.188 33 A CA 1.807 53.764 52.037 -0.134 0.000 0.631 33 A CB -0.911 17.901 19.000 -0.314 0.000 0.822 33 A HN 0.604 nan 8.150 nan 0.000 0.447 34 Y N 0.018 120.410 120.300 0.153 0.000 2.242 34 Y HA -0.124 4.425 4.550 -0.002 0.000 0.291 34 Y C 2.587 178.572 175.900 0.142 0.000 1.137 34 Y CA 1.174 59.373 58.100 0.164 0.000 1.181 34 Y CB -0.838 37.733 38.460 0.185 0.000 0.989 34 Y HN 0.104 nan 8.280 nan 0.000 0.527 35 V N 0.211 120.314 119.914 0.315 0.000 2.295 35 V HA -0.315 3.802 4.120 -0.005 0.000 0.246 35 V C 2.093 178.227 176.094 0.067 0.000 1.049 35 V CA 2.167 64.540 62.300 0.121 0.000 1.024 35 V CB -0.934 30.943 31.823 0.091 0.000 0.648 35 V HN 0.377 nan 8.190 nan 0.000 0.447 36 N N 1.134 119.875 118.700 0.069 0.000 2.120 36 N HA -0.166 4.571 4.740 -0.005 0.000 0.188 36 N C 1.568 177.117 175.510 0.065 0.000 1.024 36 N CA 1.734 54.813 53.050 0.050 0.000 0.852 36 N CB -0.293 38.209 38.487 0.026 0.000 1.003 36 N HN 0.524 nan 8.380 nan 0.000 0.424 37 N N 0.447 119.197 118.700 0.084 0.000 2.331 37 N HA -0.091 4.646 4.740 -0.005 0.000 0.180 37 N C 1.700 177.280 175.510 0.116 0.000 1.019 37 N CA 0.250 53.362 53.050 0.102 0.000 0.881 37 N CB -0.328 38.237 38.487 0.131 0.000 0.972 37 N HN 0.328 nan 8.380 nan 0.000 0.435 38 L N 1.092 122.382 121.223 0.112 0.000 1.989 38 L HA -0.183 4.154 4.340 -0.005 0.000 0.211 38 L C 1.820 178.756 176.870 0.109 0.000 1.071 38 L CA 1.370 56.258 54.840 0.080 0.000 0.749 38 L CB -0.267 41.766 42.059 -0.044 0.000 0.890 38 L HN 0.112 nan 8.230 nan 0.000 0.431 39 N N -0.243 118.527 118.700 0.117 0.000 2.007 39 N HA -0.198 4.539 4.740 -0.005 0.000 0.197 39 N C 1.779 177.338 175.510 0.082 0.000 1.050 39 N CA 1.822 54.938 53.050 0.110 0.000 0.856 39 N CB -0.789 37.744 38.487 0.077 0.000 1.050 39 N HN 0.163 nan 8.380 nan 0.000 0.423 40 V N 1.374 121.331 119.914 0.071 0.000 2.278 40 V HA -0.289 3.828 4.120 -0.005 0.000 0.251 40 V C 2.281 178.426 176.094 0.084 0.000 1.062 40 V CA 2.261 64.601 62.300 0.066 0.000 1.038 40 V CB -1.254 30.605 31.823 0.059 0.000 0.646 40 V HN 0.418 nan 8.190 nan 0.000 0.447 41 T N -0.825 113.792 114.554 0.104 0.000 2.708 41 T HA -0.205 4.142 4.350 -0.005 0.000 0.266 41 T C 1.836 176.634 174.700 0.163 0.000 1.037 41 T CA 1.576 63.757 62.100 0.134 0.000 1.146 41 T CB -0.307 68.646 68.868 0.142 0.000 0.865 41 T HN 0.552 nan 8.240 nan 0.000 0.435 42 E N 0.544 120.824 120.200 0.133 0.000 2.160 42 E HA -0.150 4.197 4.350 -0.005 0.000 0.195 42 E C 2.407 179.084 176.600 0.130 0.000 0.991 42 E CA 0.668 57.143 56.400 0.126 0.000 0.810 42 E CB 0.006 29.771 29.700 0.109 0.000 0.742 42 E HN 0.430 nan 8.360 nan 0.000 0.466 43 E N 0.984 121.244 120.200 0.101 0.000 2.001 43 E HA -0.196 4.151 4.350 -0.005 0.000 0.195 43 E C 1.975 178.627 176.600 0.087 0.000 1.002 43 E CA 1.234 57.679 56.400 0.075 0.000 0.819 43 E CB -0.057 29.677 29.700 0.057 0.000 0.769 43 E HN 0.113 nan 8.360 nan 0.000 0.454 44 K N -0.395 120.059 120.400 0.090 0.000 2.160 44 K HA -0.205 4.112 4.320 -0.005 0.000 0.206 44 K C 2.124 178.779 176.600 0.091 0.000 1.047 44 K CA 1.359 57.691 56.287 0.076 0.000 0.930 44 K CB -0.277 32.265 32.500 0.070 0.000 0.720 44 K HN 0.151 nan 8.250 nan 0.000 0.450 45 Y N 1.890 122.209 120.300 0.031 0.000 2.420 45 Y HA -0.111 4.436 4.550 -0.005 0.000 0.292 45 Y C 2.327 178.242 175.900 0.024 0.000 1.119 45 Y CA 1.018 59.136 58.100 0.030 0.000 1.229 45 Y CB 0.075 38.557 38.460 0.038 0.000 1.026 45 Y HN 0.138 nan 8.280 nan 0.000 0.554 46 Q N -0.449 119.483 119.800 0.219 0.000 2.245 46 Q HA -0.131 4.206 4.340 -0.005 0.000 0.201 46 Q C 1.343 177.384 176.000 0.069 0.000 0.955 46 Q CA 1.456 57.341 55.803 0.137 0.000 0.870 46 Q CB -0.375 28.418 28.738 0.091 0.000 0.945 46 Q HN 0.524 nan 8.270 nan 0.000 0.461 47 E N 1.642 121.870 120.200 0.046 0.000 2.017 47 E HA -0.157 4.190 4.350 -0.005 0.000 0.193 47 E C 2.138 178.729 176.600 -0.015 0.000 0.997 47 E CA 1.287 57.695 56.400 0.014 0.000 0.804 47 E CB -0.206 29.500 29.700 0.009 0.000 0.757 47 E HN 0.525 nan 8.360 nan 0.000 0.448 48 A N 1.305 124.092 122.820 -0.056 0.000 2.019 48 A HA -0.131 4.186 4.320 -0.005 0.000 0.219 48 A C 2.170 179.685 177.584 -0.115 0.000 1.164 48 A CA 0.805 52.777 52.037 -0.110 0.000 0.644 48 A CB -0.570 18.314 19.000 -0.194 0.000 0.805 48 A HN 0.196 nan 8.150 nan 0.000 0.449 49 L N -0.848 120.319 121.223 -0.093 0.000 2.046 49 L HA -0.199 4.138 4.340 -0.005 0.000 0.208 49 L C 2.990 179.858 176.870 -0.002 0.000 1.077 49 L CA 1.240 56.065 54.840 -0.026 0.000 0.747 49 L CB -0.374 41.737 42.059 0.087 0.000 0.896 49 L HN 0.447 nan 8.230 nan 0.000 0.432 50 A N -0.208 122.615 122.820 0.005 0.000 1.902 50 A HA -0.238 4.079 4.320 -0.005 0.000 0.217 50 A C 2.106 179.688 177.584 -0.002 0.000 1.181 50 A CA 1.660 53.702 52.037 0.008 0.000 0.623 50 A CB -0.355 18.652 19.000 0.012 0.000 0.818 50 A HN 0.366 nan 8.150 nan 0.000 0.443 51 K N -0.872 119.520 120.400 -0.013 0.000 2.555 51 K HA 0.168 4.485 4.320 -0.005 0.000 0.193 51 K C 0.996 177.585 176.600 -0.020 0.000 1.032 51 K CA 0.421 56.698 56.287 -0.017 0.000 1.004 51 K CB -0.320 32.166 32.500 -0.023 0.000 0.804 51 K HN 0.647 nan 8.250 nan 0.000 0.496 52 G N 2.565 111.353 108.800 -0.020 0.000 2.258 52 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.274 52 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.274 52 G C -0.373 174.508 174.900 -0.032 0.000 1.021 52 G CA 0.555 45.643 45.100 -0.019 0.000 0.798 52 G HN 0.406 nan 8.290 nan 0.000 0.507 53 D N 0.191 120.559 120.400 -0.053 0.000 2.522 53 D HA 0.418 5.055 4.640 -0.005 0.000 0.218 53 D C 1.726 177.978 176.300 -0.081 0.000 1.149 53 D CA -0.109 53.855 54.000 -0.061 0.000 0.981 53 D CB 0.381 41.142 40.800 -0.065 0.000 1.041 53 D HN 0.063 nan 8.370 nan 0.000 0.518 54 V N 2.282 122.164 119.914 -0.053 0.000 2.568 54 V HA -0.200 3.917 4.120 -0.005 0.000 0.253 54 V C 2.352 178.419 176.094 -0.045 0.000 1.072 54 V CA 1.640 63.913 62.300 -0.045 0.000 1.084 54 V CB -0.634 31.178 31.823 -0.018 0.000 0.676 54 V HN 0.474 nan 8.190 nan 0.000 0.469 55 T N -0.184 114.346 114.554 -0.040 0.000 2.978 55 T HA 0.105 4.452 4.350 -0.005 0.000 0.262 55 T C 1.959 176.632 174.700 -0.045 0.000 1.063 55 T CA 1.206 63.288 62.100 -0.030 0.000 1.140 55 T CB -0.081 68.775 68.868 -0.019 0.000 0.886 55 T HN 0.563 nan 8.240 nan 0.000 0.470 56 A N 0.880 123.658 122.820 -0.070 0.000 2.016 56 A HA 0.001 4.318 4.320 -0.005 0.000 0.217 56 A C 2.158 179.646 177.584 -0.160 0.000 1.162 56 A CA 0.863 52.849 52.037 -0.086 0.000 0.662 56 A CB -0.347 18.602 19.000 -0.086 0.000 0.812 56 A HN 0.498 nan 8.150 nan 0.000 0.450 57 Q N -0.294 119.360 119.800 -0.243 0.000 2.030 57 Q HA -0.139 4.198 4.340 -0.005 0.000 0.204 57 Q C 1.933 177.859 176.000 -0.125 0.000 0.986 57 Q CA 1.707 57.248 55.803 -0.437 0.000 0.843 57 Q CB -0.338 28.164 28.738 -0.393 0.000 0.904 57 Q HN 0.696 nan 8.270 nan 0.000 0.420 58 I N 0.622 121.177 120.570 -0.025 0.000 2.264 58 I HA -0.296 3.871 4.170 -0.005 0.000 0.248 58 I C 2.340 178.490 176.117 0.055 0.000 1.111 58 I CA 0.873 62.201 61.300 0.046 0.000 1.382 58 I CB -0.280 37.736 38.000 0.028 0.000 1.060 58 I HN 0.203 nan 8.210 nan 0.000 0.418 59 A N 0.624 123.458 122.820 0.023 0.000 1.902 59 A HA -0.131 4.186 4.320 -0.005 0.000 0.217 59 A C 2.093 179.716 177.584 0.065 0.000 1.181 59 A CA 1.218 53.274 52.037 0.032 0.000 0.623 59 A CB -0.807 18.198 19.000 0.008 0.000 0.818 59 A HN 0.426 nan 8.150 nan 0.000 0.443 60 L N -0.015 121.256 121.223 0.081 0.000 2.675 60 L HA -0.126 4.211 4.340 -0.005 0.000 0.238 60 L C 2.371 179.384 176.870 0.239 0.000 1.155 60 L CA 0.257 55.197 54.840 0.167 0.000 0.881 60 L CB -0.445 41.747 42.059 0.221 0.000 1.008 60 L HN 0.507 nan 8.230 nan 0.000 0.443 61 Q N 0.572 120.494 119.800 0.204 0.000 2.096 61 Q HA -0.084 4.253 4.340 -0.005 0.000 0.197 61 Q C -0.367 175.714 176.000 0.135 0.000 0.964 61 Q CA 1.061 56.973 55.803 0.182 0.000 0.838 61 Q CB -0.822 28.005 28.738 0.147 0.000 0.906 61 Q HN 0.458 nan 8.270 nan 0.000 0.444 62 P HA -0.060 nan 4.420 nan 0.000 0.222 62 P C 0.951 178.351 177.300 0.167 0.000 1.153 62 P CA 1.465 64.640 63.100 0.125 0.000 0.798 62 P CB 0.122 31.872 31.700 0.084 0.000 0.796 63 A N 0.860 123.772 122.820 0.153 0.000 1.877 63 A HA -0.125 4.192 4.320 -0.005 0.000 0.216 63 A C 2.359 180.068 177.584 0.208 0.000 1.186 63 A CA 1.135 53.281 52.037 0.181 0.000 0.620 63 A CB -1.581 17.506 19.000 0.145 0.000 0.822 63 A HN 0.123 nan 8.150 nan 0.000 0.443 64 L N -0.272 121.047 121.223 0.160 0.000 1.994 64 L HA -0.163 4.174 4.340 -0.005 0.000 0.208 64 L C 2.462 179.391 176.870 0.099 0.000 1.071 64 L CA 2.543 57.444 54.840 0.102 0.000 0.745 64 L CB -0.783 41.288 42.059 0.019 0.000 0.892 64 L HN 0.516 nan 8.230 nan 0.000 0.431 65 K N -0.910 119.555 120.400 0.108 0.000 2.063 65 K HA -0.276 4.041 4.320 -0.005 0.000 0.208 65 K C 2.186 178.879 176.600 0.155 0.000 1.048 65 K CA 1.769 58.114 56.287 0.098 0.000 0.928 65 K CB -0.352 32.211 32.500 0.105 0.000 0.713 65 K HN 0.150 nan 8.250 nan 0.000 0.442 66 F N 1.974 121.983 119.950 0.099 0.000 2.095 66 F HA -0.210 4.313 4.527 -0.007 0.000 0.298 66 F C 1.541 177.434 175.800 0.155 0.000 1.104 66 F CA 2.224 60.316 58.000 0.154 0.000 1.232 66 F CB -0.238 38.895 39.000 0.221 0.000 0.987 66 F HN 0.199 nan 8.300 nan 0.000 0.475 67 N N -0.855 118.020 118.700 0.292 0.000 2.368 67 N HA 0.057 4.794 4.740 -0.005 0.000 0.176 67 N C 2.031 177.597 175.510 0.094 0.000 1.021 67 N CA 0.692 53.912 53.050 0.284 0.000 0.888 67 N CB -0.592 38.098 38.487 0.338 0.000 0.995 67 N HN 0.332 nan 8.380 nan 0.000 0.437 68 G N 0.654 109.477 108.800 0.038 0.000 2.524 68 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.215 68 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.215 68 G C 1.558 176.407 174.900 -0.085 0.000 1.239 68 G CA 0.944 46.024 45.100 -0.033 0.000 0.798 68 G HN 0.363 nan 8.290 nan 0.000 0.557 69 G N 0.566 109.285 108.800 -0.135 0.000 2.432 69 G HA2 0.085 4.042 3.960 -0.005 0.000 0.219 69 G HA3 0.085 4.042 3.960 -0.005 0.000 0.219 69 G C 1.725 176.387 174.900 -0.395 0.000 1.135 69 G CA 1.354 46.309 45.100 -0.240 0.000 0.767 69 G HN 0.665 nan 8.290 nan 0.000 0.550 70 G N -0.510 107.981 108.800 -0.515 0.000 2.443 70 G HA2 -0.133 3.824 3.960 -0.005 0.000 0.219 70 G HA3 -0.133 3.824 3.960 -0.005 0.000 0.219 70 G C 1.473 175.997 174.900 -0.626 0.000 1.131 70 G CA 1.210 45.726 45.100 -0.973 0.000 0.775 70 G HN 0.565 nan 8.290 nan 0.000 0.547 71 H N 0.075 118.965 119.070 -0.300 0.000 2.294 71 H HA 0.094 4.646 4.556 -0.006 0.000 0.306 71 H C 2.196 177.454 175.328 -0.117 0.000 1.065 71 H CA 1.110 57.147 56.048 -0.017 0.000 1.343 71 H CB -0.125 29.658 29.762 0.034 0.000 1.396 71 H HN 0.184 nan 8.280 nan 0.000 0.506 72 I N 0.580 121.002 120.570 -0.248 0.000 2.546 72 I HA -0.149 4.018 4.170 -0.005 0.000 0.255 72 I C 1.381 177.272 176.117 -0.377 0.000 1.163 72 I CA 0.836 61.963 61.300 -0.288 0.000 1.457 72 I CB -0.559 37.334 38.000 -0.178 0.000 1.092 72 I HN 0.255 nan 8.210 nan 0.000 0.434 73 N N 0.349 118.732 118.700 -0.527 0.000 2.039 73 N HA -0.200 4.537 4.740 -0.005 0.000 0.193 73 N C 1.887 176.971 175.510 -0.711 0.000 1.044 73 N CA 1.944 54.517 53.050 -0.796 0.000 0.847 73 N CB -0.630 37.117 38.487 -1.233 0.000 1.030 73 N HN 0.509 nan 8.380 nan 0.000 0.422 74 H N -0.369 118.340 119.070 -0.602 0.000 2.421 74 H HA 0.080 4.635 4.556 -0.002 0.000 0.298 74 H C 2.058 176.884 175.328 -0.837 0.000 1.087 74 H CA 1.312 56.955 56.048 -0.674 0.000 1.330 74 H CB 0.105 29.417 29.762 -0.750 0.000 1.388 74 H HN 0.125 nan 8.280 nan 0.000 0.526 75 S N 0.051 115.510 115.700 -0.402 0.000 2.382 75 S HA -0.119 4.348 4.470 -0.005 0.000 0.228 75 S C 2.103 176.628 174.600 -0.125 0.000 1.027 75 S CA 1.052 59.183 58.200 -0.115 0.000 0.991 75 S CB -0.097 63.059 63.200 -0.073 0.000 0.823 75 S HN 0.303 nan 8.310 nan 0.000 0.469 76 I N 0.303 120.792 120.570 -0.136 0.000 2.315 76 I HA -0.142 4.025 4.170 -0.005 0.000 0.248 76 I C 2.079 178.188 176.117 -0.015 0.000 1.117 76 I CA 0.888 62.172 61.300 -0.027 0.000 1.404 76 I CB -0.335 37.686 38.000 0.036 0.000 1.071 76 I HN 0.190 nan 8.210 nan 0.000 0.419 77 F N 1.352 121.114 119.950 -0.313 0.000 2.065 77 F HA -0.263 4.260 4.527 -0.007 0.000 0.298 77 F C 2.119 177.827 175.800 -0.154 0.000 1.112 77 F CA 1.497 59.325 58.000 -0.287 0.000 1.212 77 F CB -0.912 37.843 39.000 -0.407 0.000 0.975 77 F HN 0.060 nan 8.300 nan 0.000 0.476 78 W N 0.109 121.465 121.300 0.094 0.000 2.325 78 W HA -0.263 4.397 4.660 -0.001 0.000 0.299 78 W C 2.770 179.313 176.519 0.040 0.000 1.215 78 W CA 1.437 58.796 57.345 0.022 0.000 1.244 78 W CB -1.462 28.002 29.460 0.006 0.000 1.140 78 W HN 0.159 nan 8.180 nan 0.000 0.523 79 T N -1.620 113.042 114.554 0.179 0.000 2.867 79 T HA -0.169 4.178 4.350 -0.005 0.000 0.268 79 T C 1.253 175.986 174.700 0.055 0.000 1.057 79 T CA 1.660 63.831 62.100 0.120 0.000 1.136 79 T CB -0.843 68.080 68.868 0.092 0.000 0.874 79 T HN 0.278 nan 8.240 nan 0.000 0.466 80 N N 0.603 119.297 118.700 -0.010 0.000 2.512 80 N HA 0.173 4.910 4.740 -0.005 0.000 0.183 80 N C -0.102 175.302 175.510 -0.177 0.000 1.073 80 N CA 0.192 53.188 53.050 -0.091 0.000 0.911 80 N CB -0.186 38.248 38.487 -0.088 0.000 0.964 80 N HN 0.462 nan 8.380 nan 0.000 0.447 81 L N -0.386 120.760 121.223 -0.129 0.000 2.331 81 L HA 0.580 4.917 4.340 -0.005 0.000 0.275 81 L C -0.089 176.763 176.870 -0.030 0.000 1.022 81 L CA -0.716 54.021 54.840 -0.172 0.000 0.812 81 L CB 1.873 43.756 42.059 -0.293 0.000 1.257 81 L HN -0.179 nan 8.230 nan 0.000 0.435 82 S N 1.420 117.019 115.700 -0.168 0.000 2.578 82 S HA 0.377 4.844 4.470 -0.005 0.000 0.285 82 S C -2.392 172.127 174.600 -0.134 0.000 1.126 82 S CA -0.799 57.338 58.200 -0.105 0.000 0.878 82 S CB 1.911 65.135 63.200 0.039 0.000 1.091 82 S HN 0.417 nan 8.310 nan 0.000 0.450 83 P HA -0.112 nan 4.420 nan 0.000 0.214 83 P C 0.697 177.997 177.300 0.001 0.000 1.163 83 P CA 1.453 64.529 63.100 -0.040 0.000 0.883 83 P CB -0.342 31.346 31.700 -0.020 0.000 0.788 84 N N -0.072 118.638 118.700 0.017 0.000 2.434 84 N HA 0.028 4.765 4.740 -0.005 0.000 0.196 84 N C 1.100 176.633 175.510 0.038 0.000 1.183 84 N CA 0.241 53.310 53.050 0.032 0.000 0.849 84 N CB -0.385 38.124 38.487 0.037 0.000 0.992 84 N HN 0.104 nan 8.380 nan 0.000 0.460 85 G N -0.716 108.094 108.800 0.017 0.000 2.557 85 G HA2 0.579 4.536 3.960 -0.005 0.000 0.292 85 G HA3 0.579 4.536 3.960 -0.005 0.000 0.292 85 G C 0.298 175.215 174.900 0.029 0.000 1.237 85 G CA 0.118 45.224 45.100 0.010 0.000 0.978 85 G HN 0.457 nan 8.290 nan 0.000 0.498 86 G N -2.429 106.400 108.800 0.049 0.000 2.498 86 G HA2 0.521 4.478 3.960 -0.005 0.000 0.651 86 G HA3 0.521 4.478 3.960 -0.005 0.000 0.651 86 G C 0.775 175.898 174.900 0.372 0.000 1.284 86 G CA 0.488 45.682 45.100 0.157 0.000 0.950 86 G HN 2.716 nan 8.290 nan 0.000 0.511 87 G N -0.517 108.487 108.800 0.340 0.000 2.588 87 G HA2 0.345 4.302 3.960 -0.005 0.000 0.273 87 G HA3 0.345 4.302 3.960 -0.005 0.000 0.273 87 G C 0.114 175.062 174.900 0.080 0.000 1.211 87 G CA 1.409 46.630 45.100 0.202 0.000 0.958 87 G HN 2.606 nan 8.290 nan 0.000 0.543 88 E N 1.794 121.822 120.200 -0.286 0.000 2.272 88 E HA 0.596 4.943 4.350 -0.005 0.000 0.269 88 E C -3.015 173.099 176.600 -0.809 0.000 0.877 88 E CA -2.531 53.308 56.400 -0.936 0.000 0.755 88 E CB 2.090 31.325 29.700 -0.774 0.000 1.192 88 E HN 0.520 nan 8.360 nan 0.000 0.422 89 P HA 0.136 nan 4.420 nan 0.000 0.271 89 P C -0.505 176.584 177.300 -0.352 0.000 1.233 89 P CA -0.119 62.651 63.100 -0.552 0.000 0.764 89 P CB 0.769 32.104 31.700 -0.608 0.000 0.825 90 K N 2.065 122.359 120.400 -0.176 0.000 2.168 90 K HA 0.425 4.742 4.320 -0.005 0.000 0.258 90 K C 1.275 177.818 176.600 -0.096 0.000 1.010 90 K CA 0.293 56.504 56.287 -0.127 0.000 0.929 90 K CB -0.048 32.416 32.500 -0.061 0.000 0.998 90 K HN 0.724 nan 8.250 nan 0.000 0.479 91 G N 1.328 110.080 108.800 -0.079 0.000 2.574 91 G HA2 -0.417 3.540 3.960 -0.005 0.000 0.282 91 G HA3 -0.417 3.540 3.960 -0.005 0.000 0.282 91 G C 0.895 175.761 174.900 -0.056 0.000 1.257 91 G CA 0.739 45.812 45.100 -0.046 0.000 0.956 91 G HN 0.822 nan 8.290 nan 0.000 0.560 92 E N -0.724 119.477 120.200 0.003 0.000 2.132 92 E HA -0.243 4.104 4.350 -0.005 0.000 0.218 92 E C 2.624 179.148 176.600 -0.128 0.000 1.058 92 E CA 2.156 58.584 56.400 0.046 0.000 0.882 92 E CB -0.246 29.585 29.700 0.219 0.000 0.774 92 E HN 0.461 nan 8.360 nan 0.000 0.467 93 L N 0.040 121.075 121.223 -0.314 0.000 1.970 93 L HA -0.222 4.115 4.340 -0.005 0.000 0.212 93 L C 2.628 179.243 176.870 -0.425 0.000 1.071 93 L CA 1.559 55.955 54.840 -0.740 0.000 0.751 93 L CB -0.441 41.317 42.059 -0.502 0.000 0.889 93 L HN 0.349 nan 8.230 nan 0.000 0.432 94 L N 0.171 121.214 121.223 -0.299 0.000 2.034 94 L HA -0.307 4.030 4.340 -0.005 0.000 0.217 94 L C 2.558 179.330 176.870 -0.164 0.000 1.077 94 L CA 1.943 56.630 54.840 -0.255 0.000 0.769 94 L CB -0.601 41.313 42.059 -0.243 0.000 0.890 94 L HN 0.296 nan 8.230 nan 0.000 0.435 95 E N -0.121 120.000 120.200 -0.132 0.000 2.077 95 E HA -0.191 4.157 4.350 -0.005 0.000 0.193 95 E C 2.251 178.814 176.600 -0.063 0.000 0.989 95 E CA 1.341 57.697 56.400 -0.073 0.000 0.800 95 E CB -0.659 29.018 29.700 -0.039 0.000 0.746 95 E HN 0.673 nan 8.360 nan 0.000 0.452 96 A N 1.605 124.373 122.820 -0.087 0.000 1.883 96 A HA -0.185 4.132 4.320 -0.005 0.000 0.217 96 A C 2.380 179.915 177.584 -0.081 0.000 1.186 96 A CA 1.366 53.374 52.037 -0.048 0.000 0.624 96 A CB -0.818 18.158 19.000 -0.041 0.000 0.822 96 A HN 0.197 nan 8.150 nan 0.000 0.444 97 I N -0.558 119.963 120.570 -0.083 0.000 2.185 97 I HA -0.358 3.809 4.170 -0.005 0.000 0.246 97 I C 2.504 178.679 176.117 0.096 0.000 1.088 97 I CA 2.051 63.390 61.300 0.065 0.000 1.347 97 I CB -0.334 37.591 38.000 -0.124 0.000 1.041 97 I HN 0.367 nan 8.210 nan 0.000 0.415 98 K N 0.128 120.536 120.400 0.014 0.000 2.057 98 K HA -0.189 4.128 4.320 -0.005 0.000 0.206 98 K C 2.262 178.845 176.600 -0.028 0.000 1.050 98 K CA 1.152 57.448 56.287 0.015 0.000 0.935 98 K CB -0.222 32.273 32.500 -0.008 0.000 0.715 98 K HN 0.214 nan 8.250 nan 0.000 0.439 99 R N 0.728 121.191 120.500 -0.062 0.000 2.148 99 R HA -0.110 4.227 4.340 -0.005 0.000 0.223 99 R C 0.753 176.953 176.300 -0.166 0.000 1.088 99 R CA 1.493 57.547 56.100 -0.077 0.000 0.985 99 R CB 0.210 30.485 30.300 -0.041 0.000 0.880 99 R HN 0.185 nan 8.270 nan 0.000 0.451 100 D N -1.181 119.014 120.400 -0.341 0.000 2.388 100 D HA 0.010 4.647 4.640 -0.005 0.000 0.208 100 D C 0.453 176.233 176.300 -0.866 0.000 1.035 100 D CA 0.613 54.200 54.000 -0.689 0.000 0.875 100 D CB 0.389 40.608 40.800 -0.968 0.000 0.984 100 D HN 0.219 nan 8.370 nan 0.000 0.508 101 F N -0.468 119.504 119.950 0.036 0.000 2.746 101 F HA 0.347 4.872 4.527 -0.004 0.000 0.320 101 F C 1.851 177.668 175.800 0.028 0.000 1.097 101 F CA 0.055 58.084 58.000 0.048 0.000 1.195 101 F CB 0.968 40.045 39.000 0.129 0.000 1.056 101 F HN 0.008 nan 8.300 nan 0.000 0.562 102 G N 0.675 109.524 108.800 0.082 0.000 2.812 102 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.219 102 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.219 102 G C 0.339 175.282 174.900 0.071 0.000 1.275 102 G CA 0.216 45.350 45.100 0.056 0.000 0.769 102 G HN 0.795 nan 8.290 nan 0.000 0.527 103 S N -1.237 114.535 115.700 0.120 0.000 2.596 103 S HA 0.651 5.118 4.470 -0.005 0.000 0.270 103 S C 0.298 175.011 174.600 0.188 0.000 1.155 103 S CA 0.373 58.645 58.200 0.120 0.000 0.827 103 S CB 1.375 64.618 63.200 0.072 0.000 1.130 103 S HN 1.221 nan 8.310 nan 0.000 0.467 104 F N 1.461 121.427 119.950 0.027 0.000 2.161 104 F HA -0.043 4.481 4.527 -0.005 0.000 0.300 104 F C 1.797 177.607 175.800 0.018 0.000 1.089 104 F CA 2.010 60.041 58.000 0.052 0.000 1.282 104 F CB -0.213 38.731 39.000 -0.094 0.000 1.010 104 F HN 0.736 nan 8.300 nan 0.000 0.485 105 D N -0.160 120.232 120.400 -0.013 0.000 2.183 105 D HA -0.131 4.506 4.640 -0.005 0.000 0.203 105 D C 2.070 178.234 176.300 -0.227 0.000 0.969 105 D CA 0.789 54.672 54.000 -0.195 0.000 0.842 105 D CB 0.025 40.775 40.800 -0.083 0.000 0.957 105 D HN 0.208 nan 8.370 nan 0.000 0.484 106 K N 0.672 121.014 120.400 -0.096 0.000 1.985 106 K HA -0.137 4.180 4.320 -0.005 0.000 0.210 106 K C 1.906 178.418 176.600 -0.146 0.000 1.047 106 K CA 0.644 56.889 56.287 -0.069 0.000 0.932 106 K CB -0.723 31.802 32.500 0.042 0.000 0.716 106 K HN 0.030 nan 8.250 nan 0.000 0.439 107 F N 1.701 121.545 119.950 -0.177 0.000 2.111 107 F HA -0.311 4.212 4.527 -0.005 0.000 0.300 107 F C 1.490 176.962 175.800 -0.546 0.000 1.088 107 F CA 1.886 59.610 58.000 -0.460 0.000 1.243 107 F CB -0.167 38.602 39.000 -0.386 0.000 0.996 107 F HN -0.031 nan 8.300 nan 0.000 0.483 108 K N -0.044 119.562 120.400 -1.323 0.000 2.097 108 K HA -0.202 4.115 4.320 -0.005 0.000 0.205 108 K C 2.236 178.391 176.600 -0.741 0.000 1.050 108 K CA 1.480 56.945 56.287 -1.370 0.000 0.938 108 K CB -0.356 31.354 32.500 -1.317 0.000 0.718 108 K HN 0.516 nan 8.250 nan 0.000 0.442 109 E N 1.111 121.000 120.200 -0.518 0.000 2.072 109 E HA -0.179 4.168 4.350 -0.005 0.000 0.190 109 E C 1.513 177.962 176.600 -0.251 0.000 0.982 109 E CA 0.952 57.176 56.400 -0.294 0.000 0.803 109 E CB 0.266 29.839 29.700 -0.212 0.000 0.755 109 E HN 0.026 nan 8.360 nan 0.000 0.453 110 K N 0.586 120.804 120.400 -0.303 0.000 2.152 110 K HA -0.158 4.159 4.320 -0.005 0.000 0.206 110 K C 2.111 178.555 176.600 -0.260 0.000 1.048 110 K CA 0.637 56.778 56.287 -0.244 0.000 0.933 110 K CB -0.359 31.994 32.500 -0.246 0.000 0.721 110 K HN 0.230 nan 8.250 nan 0.000 0.447 111 L N 1.203 122.194 121.223 -0.387 0.000 2.249 111 L HA -0.024 4.313 4.340 -0.005 0.000 0.207 111 L C 1.852 178.661 176.870 -0.103 0.000 1.090 111 L CA 1.579 56.286 54.840 -0.222 0.000 0.802 111 L CB -0.842 41.058 42.059 -0.264 0.000 0.947 111 L HN 0.170 nan 8.230 nan 0.000 0.453 112 T N -1.177 113.337 114.554 -0.066 0.000 2.746 112 T HA -0.137 4.210 4.350 -0.005 0.000 0.267 112 T C 1.980 176.636 174.700 -0.073 0.000 1.039 112 T CA 1.102 63.178 62.100 -0.039 0.000 1.142 112 T CB -0.836 68.022 68.868 -0.017 0.000 0.866 112 T HN 0.364 nan 8.240 nan 0.000 0.444 113 A N 2.456 125.225 122.820 -0.086 0.000 1.859 113 A HA 0.009 4.326 4.320 -0.005 0.000 0.218 113 A C 2.819 180.376 177.584 -0.046 0.000 1.209 113 A CA 2.613 54.610 52.037 -0.067 0.000 0.639 113 A CB -1.602 17.354 19.000 -0.073 0.000 0.835 113 A HN 0.645 nan 8.150 nan 0.000 0.450 114 A N -0.759 122.037 122.820 -0.040 0.000 1.859 114 A HA -0.163 4.154 4.320 -0.005 0.000 0.217 114 A C 2.482 180.057 177.584 -0.014 0.000 1.198 114 A CA 2.658 54.690 52.037 -0.008 0.000 0.629 114 A CB -1.237 17.772 19.000 0.016 0.000 0.830 114 A HN 0.570 nan 8.150 nan 0.000 0.446 115 S N -0.595 115.078 115.700 -0.045 0.000 2.359 115 S HA -0.144 4.323 4.470 -0.005 0.000 0.224 115 S C 1.830 176.394 174.600 -0.061 0.000 1.035 115 S CA 1.523 59.682 58.200 -0.068 0.000 1.018 115 S CB -0.601 62.525 63.200 -0.123 0.000 0.876 115 S HN 0.325 nan 8.310 nan 0.000 0.448 116 V N 1.343 121.216 119.914 -0.067 0.000 2.626 116 V HA -0.043 4.074 4.120 -0.005 0.000 0.252 116 V C 2.208 178.278 176.094 -0.040 0.000 1.067 116 V CA 1.651 63.912 62.300 -0.066 0.000 1.081 116 V CB -1.027 30.751 31.823 -0.075 0.000 0.686 116 V HN 0.596 nan 8.190 nan 0.000 0.468 117 G N -0.608 108.175 108.800 -0.029 0.000 3.262 117 G HA2 0.113 4.070 3.960 -0.005 0.000 0.228 117 G HA3 0.113 4.070 3.960 -0.005 0.000 0.228 117 G C 0.446 175.341 174.900 -0.008 0.000 1.197 117 G CA -0.061 45.029 45.100 -0.016 0.000 0.819 117 G HN 0.317 nan 8.290 nan 0.000 0.531 118 V N 2.549 122.457 119.914 -0.010 0.000 2.390 118 V HA 0.018 4.135 4.120 -0.005 0.000 0.260 118 V C 0.284 176.365 176.094 -0.022 0.000 1.043 118 V CA -0.287 62.009 62.300 -0.006 0.000 1.047 118 V CB 0.353 32.171 31.823 -0.009 0.000 1.066 118 V HN 0.408 nan 8.190 nan 0.000 0.481 119 Q N 4.678 124.468 119.800 -0.017 0.000 2.317 119 Q HA 0.240 4.577 4.340 -0.005 0.000 0.286 119 Q C 1.021 176.989 176.000 -0.053 0.000 1.198 119 Q CA 1.139 56.927 55.803 -0.026 0.000 0.973 119 Q CB 0.004 28.731 28.738 -0.018 0.000 1.207 119 Q HN 1.073 nan 8.270 nan 0.000 0.416 120 G N 2.571 111.326 108.800 -0.074 0.000 2.475 120 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.223 120 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.223 120 G C -0.611 174.156 174.900 -0.222 0.000 1.201 120 G CA -0.355 44.665 45.100 -0.133 0.000 0.962 120 G HN 0.504 nan 8.290 nan 0.000 0.586 121 S N 0.738 116.211 115.700 -0.379 0.000 2.508 121 S HA 0.807 5.274 4.470 -0.005 0.000 0.284 121 S C 0.630 174.918 174.600 -0.520 0.000 1.192 121 S CA 0.892 58.652 58.200 -0.733 0.000 1.070 121 S CB 1.080 63.373 63.200 -1.511 0.000 1.004 121 S HN 2.139 nan 8.310 nan 0.000 0.493 122 G N 1.554 110.148 108.800 -0.344 0.000 2.335 122 G HA2 0.466 4.423 3.960 -0.005 0.000 0.291 122 G HA3 0.466 4.423 3.960 -0.005 0.000 0.291 122 G C -2.604 172.382 174.900 0.143 0.000 1.261 122 G CA -0.794 44.377 45.100 0.119 0.000 0.871 122 G HN 0.536 nan 8.290 nan 0.000 0.491 123 W N -0.419 120.932 121.300 0.084 0.000 2.936 123 W HA 0.670 5.326 4.660 -0.006 0.000 0.338 123 W C 0.320 176.756 176.519 -0.138 0.000 1.121 123 W CA -0.417 56.870 57.345 -0.096 0.000 1.209 123 W CB 2.181 31.534 29.460 -0.179 0.000 1.420 123 W HN 0.889 nan 8.180 nan 0.000 0.516 124 G N 0.914 109.650 108.800 -0.107 0.000 2.348 124 G HA2 0.566 4.523 3.960 -0.005 0.000 0.312 124 G HA3 0.566 4.523 3.960 -0.005 0.000 0.312 124 G C -2.054 172.666 174.900 -0.300 0.000 1.126 124 G CA -0.491 44.552 45.100 -0.095 0.000 0.865 124 G HN 0.436 nan 8.290 nan 0.000 0.474 125 W N 1.923 123.286 121.300 0.106 0.000 2.715 125 W HA 0.410 5.066 4.660 -0.005 0.000 0.331 125 W C -0.603 176.001 176.519 0.141 0.000 1.031 125 W CA -0.933 56.480 57.345 0.114 0.000 1.237 125 W CB 2.145 31.652 29.460 0.078 0.000 1.378 125 W HN 0.386 nan 8.180 nan 0.000 0.454 126 L N 4.771 126.242 121.223 0.412 0.000 2.295 126 L HA 0.751 5.088 4.340 -0.005 0.000 0.288 126 L C 0.184 177.311 176.870 0.428 0.000 1.079 126 L CA 0.181 55.271 54.840 0.416 0.000 0.830 126 L CB -0.394 41.944 42.059 0.465 0.000 1.200 126 L HN 0.452 nan 8.230 nan 0.000 0.438 127 G N 3.498 112.526 108.800 0.380 0.000 2.667 127 G HA2 0.486 4.443 3.960 -0.005 0.000 0.310 127 G HA3 0.486 4.443 3.960 -0.005 0.000 0.310 127 G C -1.606 173.525 174.900 0.384 0.000 1.259 127 G CA -0.551 44.748 45.100 0.331 0.000 1.019 127 G HN 0.436 nan 8.290 nan 0.000 0.496 128 F N 1.205 121.265 119.950 0.183 0.000 2.449 128 F HA 0.447 4.971 4.527 -0.005 0.000 0.342 128 F C -0.007 175.882 175.800 0.149 0.000 1.127 128 F CA -1.349 56.763 58.000 0.187 0.000 0.975 128 F CB 1.769 40.864 39.000 0.158 0.000 1.146 128 F HN 0.372 nan 8.300 nan 0.000 0.444 129 N N 6.566 125.002 118.700 -0.440 0.000 2.699 129 N HA 0.056 4.793 4.740 -0.005 0.000 0.232 129 N C 0.821 175.982 175.510 -0.581 0.000 1.027 129 N CA -0.264 52.613 53.050 -0.289 0.000 0.920 129 N CB 0.746 39.228 38.487 -0.009 0.000 1.148 129 N HN 0.710 nan 8.380 nan 0.000 0.509 130 K N 2.823 122.996 120.400 -0.378 0.000 2.280 130 K HA -0.172 4.145 4.320 -0.005 0.000 0.202 130 K C 1.161 177.703 176.600 -0.096 0.000 1.047 130 K CA 1.109 57.329 56.287 -0.110 0.000 0.942 130 K CB -0.041 32.577 32.500 0.196 0.000 0.739 130 K HN 0.539 nan 8.250 nan 0.000 0.457 131 E N 1.831 121.963 120.200 -0.114 0.000 2.152 131 E HA -0.117 4.230 4.350 -0.005 0.000 0.192 131 E C 1.036 177.538 176.600 -0.165 0.000 0.983 131 E CA 0.594 56.936 56.400 -0.098 0.000 0.818 131 E CB 0.160 29.820 29.700 -0.068 0.000 0.758 131 E HN 0.256 nan 8.360 nan 0.000 0.467 132 R N -0.055 120.271 120.500 -0.290 0.000 2.427 132 R HA 0.147 4.484 4.340 -0.005 0.000 0.262 132 R C 0.738 176.711 176.300 -0.545 0.000 0.943 132 R CA 0.487 56.312 56.100 -0.458 0.000 1.081 132 R CB 0.183 30.048 30.300 -0.725 0.000 1.166 132 R HN 0.245 nan 8.270 nan 0.000 0.534 133 G N 2.980 111.551 108.800 -0.382 0.000 2.421 133 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.300 133 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.300 133 G C -0.074 174.694 174.900 -0.219 0.000 0.974 133 G CA 1.344 46.309 45.100 -0.226 0.000 1.062 133 G HN 0.772 nan 8.290 nan 0.000 0.514 134 H N -3.225 115.556 119.070 -0.481 0.000 2.990 134 H HA 0.628 5.181 4.556 -0.005 0.000 0.336 134 H C 0.203 175.359 175.328 -0.286 0.000 1.306 134 H CA -1.739 54.165 56.048 -0.240 0.000 1.118 134 H CB 0.999 30.675 29.762 -0.144 0.000 1.856 134 H HN 0.081 nan 8.280 nan 0.000 0.538 135 L N 0.642 121.972 121.223 0.178 0.000 2.483 135 L HA 0.060 4.397 4.340 -0.005 0.000 0.277 135 L C 0.029 176.946 176.870 0.079 0.000 1.248 135 L CA 0.603 55.584 54.840 0.235 0.000 0.825 135 L CB 0.279 42.527 42.059 0.315 0.000 1.096 135 L HN 0.687 nan 8.230 nan 0.000 0.512 136 Q N 1.544 121.507 119.800 0.272 0.000 2.476 136 Q HA 0.354 4.691 4.340 -0.005 0.000 0.236 136 Q C -1.517 174.645 176.000 0.269 0.000 0.844 136 Q CA -0.299 55.625 55.803 0.203 0.000 0.972 136 Q CB 1.359 30.146 28.738 0.082 0.000 1.498 136 Q HN 0.495 nan 8.270 nan 0.000 0.454 137 I N 2.735 123.470 120.570 0.275 0.000 2.441 137 I HA 0.598 4.765 4.170 -0.005 0.000 0.287 137 I C 0.061 176.283 176.117 0.175 0.000 1.049 137 I CA -0.157 61.267 61.300 0.208 0.000 1.381 137 I CB 1.333 39.396 38.000 0.105 0.000 1.409 137 I HN 0.626 nan 8.210 nan 0.000 0.523 138 A N 5.384 128.335 122.820 0.219 0.000 2.371 138 A HA 0.869 5.186 4.320 -0.005 0.000 0.311 138 A C -0.619 177.131 177.584 0.277 0.000 1.068 138 A CA -0.601 51.557 52.037 0.200 0.000 0.744 138 A CB 1.470 20.563 19.000 0.154 0.000 1.239 138 A HN 0.765 nan 8.150 nan 0.000 0.435 139 A N 0.987 123.936 122.820 0.215 0.000 2.292 139 A HA 0.611 4.928 4.320 -0.005 0.000 0.319 139 A C -0.249 177.490 177.584 0.258 0.000 1.206 139 A CA -0.339 51.854 52.037 0.260 0.000 0.835 139 A CB 0.199 19.287 19.000 0.148 0.000 1.164 139 A HN 1.006 nan 8.150 nan 0.000 0.505 140 C N 3.850 123.374 119.300 0.374 0.000 2.376 140 C HA 0.712 5.169 4.460 -0.005 0.000 0.335 140 C C -2.202 172.956 174.990 0.280 0.000 1.229 140 C CA -0.970 58.215 59.018 0.278 0.000 1.867 140 C CB 1.374 29.263 27.740 0.249 0.000 2.319 140 C HN 0.737 nan 8.230 nan 0.000 0.515 141 P HA 0.200 nan 4.420 nan 0.000 0.285 141 P C -0.138 177.330 177.300 0.281 0.000 1.259 141 P CA 0.470 63.682 63.100 0.187 0.000 0.794 141 P CB 0.715 32.489 31.700 0.123 0.000 0.940 142 N N 2.120 121.004 118.700 0.307 0.000 1.170 142 N HA -0.217 4.520 4.740 -0.005 0.000 0.121 142 N C 0.456 176.453 175.510 0.812 0.000 0.786 142 N CA 0.986 54.408 53.050 0.621 0.000 0.876 142 N CB -1.335 37.534 38.487 0.636 0.000 1.094 142 N HN 0.559 nan 8.380 nan 0.000 0.586 143 Q N 1.791 121.843 119.800 0.421 0.000 2.286 143 Q HA 0.273 4.610 4.340 -0.005 0.000 0.281 143 Q C -0.984 174.984 176.000 -0.053 0.000 0.897 143 Q CA 0.097 55.894 55.803 -0.010 0.000 1.023 143 Q CB -0.692 27.668 28.738 -0.631 0.000 1.151 143 Q HN 0.374 nan 8.270 nan 0.000 0.445 144 D N 3.522 123.974 120.400 0.086 0.000 2.342 144 D HA 0.074 4.711 4.640 -0.005 0.000 0.260 144 D C -2.111 174.112 176.300 -0.129 0.000 1.278 144 D CA -1.148 52.856 54.000 0.007 0.000 0.910 144 D CB 0.812 41.654 40.800 0.070 0.000 1.079 144 D HN 0.128 nan 8.370 nan 0.000 0.496 145 P HA -0.075 nan 4.420 nan 0.000 0.269 145 P C 0.699 177.710 177.300 -0.482 0.000 1.209 145 P CA -0.539 62.326 63.100 -0.392 0.000 0.776 145 P CB 1.196 32.709 31.700 -0.312 0.000 0.876 146 L N 3.135 123.859 121.223 -0.832 0.000 1.961 146 L HA -0.183 4.154 4.340 -0.005 0.000 0.210 146 L C 2.831 179.461 176.870 -0.400 0.000 1.072 146 L CA 2.045 56.434 54.840 -0.751 0.000 0.749 146 L CB -1.329 40.068 42.059 -1.104 0.000 0.889 146 L HN 0.438 nan 8.230 nan 0.000 0.432 147 Q N -1.147 118.446 119.800 -0.344 0.000 2.079 147 Q HA -0.146 4.191 4.340 -0.005 0.000 0.200 147 Q C 2.003 177.911 176.000 -0.153 0.000 0.974 147 Q CA 1.431 57.117 55.803 -0.196 0.000 0.840 147 Q CB -0.447 28.193 28.738 -0.163 0.000 0.898 147 Q HN 0.668 nan 8.270 nan 0.000 0.430 148 G N -0.352 108.347 108.800 -0.169 0.000 2.450 148 G HA2 -0.308 3.649 3.960 -0.005 0.000 0.220 148 G HA3 -0.308 3.649 3.960 -0.005 0.000 0.220 148 G C 1.402 176.243 174.900 -0.098 0.000 1.130 148 G CA 1.629 46.655 45.100 -0.122 0.000 0.760 148 G HN 0.568 nan 8.290 nan 0.000 0.557 149 T N -3.488 110.996 114.554 -0.117 0.000 3.038 149 T HA 0.053 4.400 4.350 -0.005 0.000 0.244 149 T C 2.086 176.746 174.700 -0.068 0.000 1.016 149 T CA 1.419 63.472 62.100 -0.079 0.000 1.098 149 T CB 0.025 68.852 68.868 -0.068 0.000 0.954 149 T HN 0.162 nan 8.240 nan 0.000 0.469 150 T N -0.840 113.659 114.554 -0.092 0.000 3.023 150 T HA 0.512 4.859 4.350 -0.005 0.000 0.253 150 T C 1.863 176.529 174.700 -0.056 0.000 1.038 150 T CA 0.294 62.355 62.100 -0.064 0.000 0.962 150 T CB 0.103 68.936 68.868 -0.059 0.000 1.018 150 T HN 0.790 nan 8.240 nan 0.000 0.521 151 G N 1.529 110.288 108.800 -0.067 0.000 2.189 151 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.267 151 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.267 151 G C 0.083 174.964 174.900 -0.031 0.000 0.975 151 G CA 0.008 45.081 45.100 -0.045 0.000 0.644 151 G HN 0.503 nan 8.290 nan 0.000 0.537 152 L N 0.330 121.527 121.223 -0.045 0.000 2.395 152 L HA 0.488 4.825 4.340 -0.005 0.000 0.269 152 L C 0.749 177.621 176.870 0.003 0.000 1.133 152 L CA -0.403 54.435 54.840 -0.002 0.000 0.812 152 L CB 1.022 43.081 42.059 -0.000 0.000 1.125 152 L HN 0.047 nan 8.230 nan 0.000 0.452 153 I N 5.245 125.883 120.570 0.114 0.000 2.325 153 I HA 0.193 4.360 4.170 -0.005 0.000 0.291 153 I C -1.857 174.332 176.117 0.120 0.000 1.019 153 I CA -1.866 59.496 61.300 0.103 0.000 1.302 153 I CB 1.115 39.222 38.000 0.178 0.000 1.401 153 I HN 0.314 nan 8.210 nan 0.000 0.485 154 P HA 0.087 nan 4.420 nan 0.000 0.271 154 P C 0.024 177.447 177.300 0.204 0.000 1.233 154 P CA 0.214 63.380 63.100 0.111 0.000 0.764 154 P CB 0.873 32.542 31.700 -0.053 0.000 0.825 155 L N 3.362 124.764 121.223 0.299 0.000 2.453 155 L HA 0.325 4.662 4.340 -0.005 0.000 0.190 155 L C 1.130 178.164 176.870 0.273 0.000 1.093 155 L CA 0.318 55.324 54.840 0.278 0.000 0.834 155 L CB -0.088 42.168 42.059 0.330 0.000 1.090 155 L HN 0.288 nan 8.230 nan 0.000 0.489 156 L N 1.298 122.711 121.223 0.317 0.000 2.376 156 L HA 0.714 5.051 4.340 -0.005 0.000 0.275 156 L C -0.983 175.969 176.870 0.136 0.000 0.987 156 L CA -0.077 54.888 54.840 0.207 0.000 0.828 156 L CB 1.430 43.612 42.059 0.206 0.000 1.249 156 L HN 0.109 nan 8.230 nan 0.000 0.409 157 G N 5.215 113.949 108.800 -0.110 0.000 2.482 157 G HA2 0.684 4.641 3.960 -0.005 0.000 0.317 157 G HA3 0.684 4.641 3.960 -0.005 0.000 0.317 157 G C -1.281 173.410 174.900 -0.349 0.000 1.241 157 G CA -0.495 44.147 45.100 -0.763 0.000 0.967 157 G HN 0.539 nan 8.290 nan 0.000 0.482 158 I N 1.345 121.653 120.570 -0.438 0.000 2.389 158 I HA 0.208 4.375 4.170 -0.005 0.000 0.288 158 I C -0.792 174.927 176.117 -0.664 0.000 0.999 158 I CA -0.747 60.332 61.300 -0.370 0.000 1.129 158 I CB 2.111 39.905 38.000 -0.343 0.000 1.288 158 I HN 0.277 nan 8.210 nan 0.000 0.444 159 D N 5.402 125.061 120.400 -1.235 0.000 2.348 159 D HA 0.168 4.805 4.640 -0.005 0.000 0.253 159 D C 0.620 176.538 176.300 -0.636 0.000 1.161 159 D CA 0.073 53.059 54.000 -1.691 0.000 0.876 159 D CB 1.608 41.271 40.800 -1.895 0.000 1.160 159 D HN 0.358 nan 8.370 nan 0.000 0.459 160 V N 1.306 120.949 119.914 -0.451 0.000 3.380 160 V HA 0.340 4.457 4.120 -0.005 0.000 0.307 160 V C 0.375 176.439 176.094 -0.050 0.000 1.434 160 V CA -0.896 61.369 62.300 -0.058 0.000 1.075 160 V CB -0.970 30.833 31.823 -0.032 0.000 0.954 160 V HN 0.314 nan 8.190 nan 0.000 0.444 161 W N 2.296 123.303 121.300 -0.488 0.000 2.391 161 W HA 0.155 4.812 4.660 -0.004 0.000 0.339 161 W C 1.592 177.750 176.519 -0.602 0.000 1.252 161 W CA 0.860 57.919 57.345 -0.475 0.000 1.304 161 W CB 0.257 29.324 29.460 -0.655 0.000 1.179 161 W HN 0.316 nan 8.180 nan 0.000 0.567 162 E N 1.072 121.081 120.200 -0.318 0.000 2.209 162 E HA -0.302 4.045 4.350 -0.005 0.000 0.196 162 E C 2.034 178.311 176.600 -0.538 0.000 0.993 162 E CA 1.522 57.557 56.400 -0.608 0.000 0.819 162 E CB -0.284 29.233 29.700 -0.304 0.000 0.745 162 E HN 0.621 nan 8.360 nan 0.000 0.477 163 H N -0.736 118.175 119.070 -0.266 0.000 2.543 163 H HA 0.075 4.629 4.556 -0.003 0.000 0.286 163 H C 1.584 176.677 175.328 -0.391 0.000 1.037 163 H CA 1.000 56.880 56.048 -0.279 0.000 1.250 163 H CB 0.018 29.515 29.762 -0.442 0.000 1.373 163 H HN 0.142 nan 8.280 nan 0.000 0.580 164 A N 0.659 123.116 122.820 -0.605 0.000 2.081 164 A HA 0.041 4.358 4.320 -0.005 0.000 0.214 164 A C 1.478 178.899 177.584 -0.271 0.000 1.158 164 A CA 0.666 52.487 52.037 -0.360 0.000 0.724 164 A CB -0.303 18.468 19.000 -0.381 0.000 0.826 164 A HN 0.656 nan 8.150 nan 0.000 0.463 165 Y N -7.053 113.021 120.300 -0.376 0.000 2.460 165 Y HA 0.302 4.851 4.550 -0.003 0.000 0.276 165 Y C 1.734 177.635 175.900 0.002 0.000 1.119 165 Y CA -0.381 57.569 58.100 -0.250 0.000 1.181 165 Y CB -0.271 37.820 38.460 -0.614 0.000 1.304 165 Y HN 0.001 nan 8.280 nan 0.000 0.536 166 Y N 2.097 122.231 120.300 -0.278 0.000 2.132 166 Y HA -0.271 4.276 4.550 -0.006 0.000 0.280 166 Y C 1.989 177.892 175.900 0.005 0.000 1.193 166 Y CA 2.322 60.368 58.100 -0.090 0.000 1.157 166 Y CB -0.289 38.039 38.460 -0.220 0.000 0.966 166 Y HN 0.247 nan 8.280 nan 0.000 0.511 167 L N -0.448 120.840 121.223 0.108 0.000 2.456 167 L HA -0.203 4.134 4.340 -0.005 0.000 0.224 167 L C 2.191 179.045 176.870 -0.028 0.000 1.148 167 L CA 1.340 56.218 54.840 0.064 0.000 0.825 167 L CB -0.221 41.874 42.059 0.060 0.000 0.937 167 L HN 0.392 nan 8.230 nan 0.000 0.450 168 Q N -1.786 117.965 119.800 -0.081 0.000 2.642 168 Q HA -0.005 4.332 4.340 -0.005 0.000 0.202 168 Q C 1.508 177.275 176.000 -0.388 0.000 0.845 168 Q CA 0.031 55.672 55.803 -0.270 0.000 0.873 168 Q CB 0.070 28.583 28.738 -0.375 0.000 1.190 168 Q HN 0.302 nan 8.270 nan 0.000 0.642 169 Y N 1.535 121.840 120.300 0.009 0.000 2.546 169 Y HA 0.151 4.698 4.550 -0.005 0.000 0.287 169 Y C 0.549 176.363 175.900 -0.143 0.000 1.158 169 Y CA 0.332 58.417 58.100 -0.025 0.000 1.307 169 Y CB 0.104 38.575 38.460 0.018 0.000 1.036 169 Y HN 0.143 nan 8.280 nan 0.000 0.532 170 K N -0.155 120.086 120.400 -0.266 0.000 2.020 170 K HA -0.416 3.901 4.320 -0.005 0.000 0.142 170 K C 0.957 177.183 176.600 -0.623 0.000 1.458 170 K CA 1.788 57.590 56.287 -0.808 0.000 0.544 170 K CB -1.245 31.015 32.500 -0.400 0.000 0.566 170 K HN 0.570 nan 8.250 nan 0.000 0.927 171 N N 0.591 119.105 118.700 -0.310 0.000 2.588 171 N HA -0.074 4.663 4.740 -0.005 0.000 0.190 171 N C 0.197 175.737 175.510 0.051 0.000 1.094 171 N CA 0.865 53.927 53.050 0.020 0.000 0.921 171 N CB -0.143 38.387 38.487 0.072 0.000 0.959 171 N HN 0.192 nan 8.380 nan 0.000 0.448 172 V N 1.078 120.999 119.914 0.011 0.000 2.162 172 V HA 0.157 4.274 4.120 -0.005 0.000 0.255 172 V C 1.628 177.604 176.094 -0.197 0.000 1.304 172 V CA -0.540 61.742 62.300 -0.029 0.000 1.198 172 V CB -0.014 31.822 31.823 0.021 0.000 1.333 172 V HN 0.316 nan 8.190 nan 0.000 0.493 173 R N 4.749 125.062 120.500 -0.311 0.000 2.094 173 R HA -0.125 4.212 4.340 -0.005 0.000 0.239 173 R C -0.334 175.697 176.300 -0.448 0.000 1.137 173 R CA 2.280 57.971 56.100 -0.682 0.000 0.943 173 R CB -0.846 29.218 30.300 -0.394 0.000 0.850 173 R HN 0.572 nan 8.270 nan 0.000 0.433 174 P HA -0.121 nan 4.420 nan 0.000 0.225 174 P C 0.035 177.200 177.300 -0.225 0.000 1.148 174 P CA 1.238 64.217 63.100 -0.203 0.000 0.779 174 P CB 0.010 31.637 31.700 -0.122 0.000 0.780 175 D N -1.040 119.205 120.400 -0.257 0.000 2.123 175 D HA -0.143 4.494 4.640 -0.005 0.000 0.200 175 D C 1.922 177.836 176.300 -0.644 0.000 0.976 175 D CA 0.851 54.694 54.000 -0.261 0.000 0.831 175 D CB -0.996 39.799 40.800 -0.008 0.000 0.974 175 D HN 0.145 nan 8.370 nan 0.000 0.469 176 Y N 1.587 121.132 120.300 -1.259 0.000 2.081 176 Y HA -0.220 4.328 4.550 -0.004 0.000 0.280 176 Y C 2.022 177.545 175.900 -0.628 0.000 1.163 176 Y CA 1.278 58.596 58.100 -1.303 0.000 1.135 176 Y CB -0.541 37.326 38.460 -0.990 0.000 0.970 176 Y HN -0.099 nan 8.280 nan 0.000 0.498 177 L N 0.739 121.546 121.223 -0.694 0.000 2.079 177 L HA -0.208 4.129 4.340 -0.005 0.000 0.210 177 L C 2.380 178.981 176.870 -0.449 0.000 1.081 177 L CA 2.167 56.615 54.840 -0.653 0.000 0.752 177 L CB -1.317 40.526 42.059 -0.361 0.000 0.896 177 L HN 0.298 nan 8.230 nan 0.000 0.433 178 K N 0.222 120.485 120.400 -0.229 0.000 2.025 178 K HA -0.067 4.250 4.320 -0.005 0.000 0.207 178 K C 2.069 178.654 176.600 -0.025 0.000 1.049 178 K CA 1.527 57.811 56.287 -0.004 0.000 0.933 178 K CB -0.398 32.109 32.500 0.010 0.000 0.714 178 K HN 0.190 nan 8.250 nan 0.000 0.438 179 A N 1.481 124.230 122.820 -0.117 0.000 1.903 179 A HA -0.215 4.102 4.320 -0.005 0.000 0.219 179 A C 2.190 179.649 177.584 -0.209 0.000 1.191 179 A CA 1.821 53.839 52.037 -0.032 0.000 0.638 179 A CB -0.811 18.264 19.000 0.125 0.000 0.823 179 A HN 0.398 nan 8.150 nan 0.000 0.451 180 I N -1.323 118.980 120.570 -0.445 0.000 2.185 180 I HA -0.288 3.879 4.170 -0.005 0.000 0.246 180 I C 2.248 178.068 176.117 -0.495 0.000 1.088 180 I CA 1.431 62.378 61.300 -0.589 0.000 1.347 180 I CB -1.150 36.268 38.000 -0.970 0.000 1.041 180 I HN 0.645 nan 8.210 nan 0.000 0.415 181 W N 1.076 122.270 121.300 -0.177 0.000 2.331 181 W HA -0.258 4.400 4.660 -0.003 0.000 0.291 181 W C 2.266 178.749 176.519 -0.061 0.000 1.214 181 W CA 1.299 58.612 57.345 -0.053 0.000 1.228 181 W CB -0.941 28.529 29.460 0.017 0.000 1.135 181 W HN 0.289 nan 8.180 nan 0.000 0.537 182 N N -0.253 118.428 118.700 -0.032 0.000 2.381 182 N HA -0.112 4.625 4.740 -0.005 0.000 0.182 182 N C 1.176 176.570 175.510 -0.193 0.000 1.025 182 N CA 1.422 54.355 53.050 -0.195 0.000 0.888 182 N CB -0.201 37.902 38.487 -0.640 0.000 0.965 182 N HN 0.029 nan 8.380 nan 0.000 0.438 183 V N -1.104 118.680 119.914 -0.217 0.000 3.483 183 V HA 0.261 4.378 4.120 -0.005 0.000 0.301 183 V C 0.268 176.231 176.094 -0.218 0.000 1.389 183 V CA -0.181 62.013 62.300 -0.177 0.000 1.101 183 V CB -0.314 31.401 31.823 -0.180 0.000 0.971 183 V HN 0.109 nan 8.190 nan 0.000 0.434 184 I N 3.281 123.715 120.570 -0.227 0.000 2.389 184 I HA 0.159 4.326 4.170 -0.005 0.000 0.295 184 I C 0.694 176.484 176.117 -0.544 0.000 1.117 184 I CA 0.215 61.243 61.300 -0.453 0.000 1.317 184 I CB -0.267 37.357 38.000 -0.625 0.000 1.431 184 I HN 0.298 nan 8.210 nan 0.000 0.521 185 N N 5.977 124.458 118.700 -0.365 0.000 2.670 185 N HA -0.060 4.677 4.740 -0.005 0.000 0.296 185 N C 0.902 176.297 175.510 -0.191 0.000 1.216 185 N CA 0.101 53.025 53.050 -0.209 0.000 1.123 185 N CB -0.022 38.413 38.487 -0.088 0.000 1.459 185 N HN 0.428 nan 8.380 nan 0.000 0.509 186 W N 1.071 122.417 121.300 0.076 0.000 2.341 186 W HA -0.184 4.474 4.660 -0.003 0.000 0.283 186 W C 1.680 178.232 176.519 0.056 0.000 1.215 186 W CA 0.292 57.681 57.345 0.072 0.000 1.211 186 W CB 0.134 29.623 29.460 0.048 0.000 1.131 186 W HN 0.512 nan 8.180 nan 0.000 0.552 187 E N -0.243 120.081 120.200 0.208 0.000 2.118 187 E HA -0.246 4.101 4.350 -0.005 0.000 0.195 187 E C 1.833 178.508 176.600 0.125 0.000 0.992 187 E CA 1.516 58.003 56.400 0.145 0.000 0.804 187 E CB -0.621 29.140 29.700 0.102 0.000 0.741 187 E HN 0.329 nan 8.360 nan 0.000 0.458 188 N N 0.431 119.191 118.700 0.100 0.000 2.305 188 N HA -0.089 4.648 4.740 -0.005 0.000 0.179 188 N C 1.763 177.343 175.510 0.117 0.000 1.019 188 N CA 0.945 54.049 53.050 0.089 0.000 0.869 188 N CB 0.182 38.706 38.487 0.062 0.000 1.000 188 N HN 0.048 nan 8.380 nan 0.000 0.431 189 V N 1.482 121.469 119.914 0.122 0.000 2.370 189 V HA -0.231 3.886 4.120 -0.005 0.000 0.252 189 V C 2.350 178.607 176.094 0.271 0.000 1.068 189 V CA 2.106 64.523 62.300 0.194 0.000 1.061 189 V CB -1.143 30.806 31.823 0.209 0.000 0.656 189 V HN 0.415 nan 8.190 nan 0.000 0.455 190 T N -0.860 113.858 114.554 0.273 0.000 2.746 190 T HA -0.223 4.124 4.350 -0.005 0.000 0.267 190 T C 1.889 176.731 174.700 0.238 0.000 1.039 190 T CA 1.701 63.969 62.100 0.279 0.000 1.142 190 T CB -0.210 68.785 68.868 0.213 0.000 0.866 190 T HN 0.587 nan 8.240 nan 0.000 0.444 191 E N 0.656 120.947 120.200 0.151 0.000 2.153 191 E HA -0.126 4.221 4.350 -0.005 0.000 0.194 191 E C 2.423 179.051 176.600 0.047 0.000 0.988 191 E CA 0.880 57.331 56.400 0.085 0.000 0.811 191 E CB 0.089 29.832 29.700 0.071 0.000 0.746 191 E HN 0.407 nan 8.360 nan 0.000 0.466 192 R N -0.764 119.786 120.500 0.084 0.000 2.073 192 R HA -0.142 4.195 4.340 -0.005 0.000 0.229 192 R C 2.277 178.577 176.300 -0.001 0.000 1.120 192 R CA 1.253 57.386 56.100 0.055 0.000 0.967 192 R CB -0.531 29.834 30.300 0.109 0.000 0.862 192 R HN 0.255 nan 8.270 nan 0.000 0.436 193 Y N 1.960 122.247 120.300 -0.022 0.000 2.030 193 Y HA -0.288 4.259 4.550 -0.005 0.000 0.274 193 Y C 2.270 178.053 175.900 -0.196 0.000 1.153 193 Y CA 1.660 59.702 58.100 -0.096 0.000 1.115 193 Y CB -0.271 38.189 38.460 0.000 0.000 0.969 193 Y HN -0.128 nan 8.280 nan 0.000 0.488 194 M N 0.463 119.762 119.600 -0.502 0.000 2.106 194 M HA -0.216 4.261 4.480 -0.005 0.000 0.259 194 M C 2.485 178.558 176.300 -0.378 0.000 1.068 194 M CA 1.752 56.774 55.300 -0.464 0.000 1.100 194 M CB -2.127 30.391 32.600 -0.137 0.000 1.351 194 M HN 0.499 nan 8.290 nan 0.000 0.404 195 A N -0.231 122.436 122.820 -0.256 0.000 2.009 195 A HA -0.230 4.087 4.320 -0.005 0.000 0.222 195 A C 2.502 179.947 177.584 -0.232 0.000 1.175 195 A CA 2.086 54.008 52.037 -0.192 0.000 0.651 195 A CB -1.294 17.635 19.000 -0.119 0.000 0.815 195 A HN 0.634 nan 8.150 nan 0.000 0.459 196 C N -0.828 118.224 119.300 -0.413 0.000 2.446 196 C HA 0.097 4.554 4.460 -0.005 0.000 0.279 196 C C 1.038 175.825 174.990 -0.338 0.000 1.366 196 C CA 0.244 58.972 59.018 -0.483 0.000 1.763 196 C CB -1.194 25.840 27.740 -1.177 0.000 1.929 196 C HN 0.839 nan 8.230 nan 0.000 0.509 197 K N 1.386 121.567 120.400 -0.365 0.000 4.989 197 K HA -0.228 4.090 4.320 -0.005 0.000 0.313 197 K C -0.215 176.366 176.600 -0.031 0.000 0.687 197 K CA 1.005 57.182 56.287 -0.183 0.000 0.840 197 K CB -1.556 30.863 32.500 -0.135 0.000 2.050 197 K HN 0.525 nan 8.250 nan 0.000 0.358 198 K N 0.000 120.425 120.400 0.042 0.000 2.780 198 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 198 K CA 0.000 56.367 56.287 0.133 0.000 0.838 198 K CB 0.000 32.535 32.500 0.057 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543