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 2h2a_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKIVLYGGQ FNPIHTAHMI VASEVFHELQ PDEFYFLPSF MSPLKKHHDF DATA SEQUENCE IDVQHRLTMI QMIIDELGFG DIXDDEIKRG GQSYTYDTIK AFKEQHKDSE DATA SEQUENCE LYFVIGTDQY NQLEKWYQIE YLKEMVTFVV VNRDKNSQNV ENAMIAIQIP DATA SEQUENCE RVDISSTMIR QRVSEGKSIQ VLVPKSVENY IKGEGLYEH 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 0.000 176.344 176.300 0.074 0.000 1.140 1 M CA 0.000 55.337 55.300 0.061 0.000 0.988 1 M CB 0.000 32.627 32.600 0.044 0.000 1.302 2 K N 3.292 123.742 120.400 0.083 0.000 2.451 2 K HA 0.056 4.330 4.320 -0.077 0.000 0.280 2 K C -0.596 176.083 176.600 0.132 0.000 1.020 2 K CA 0.624 56.970 56.287 0.099 0.000 1.008 2 K CB 0.609 33.178 32.500 0.115 0.000 0.917 2 K HN 0.137 nan 8.250 nan 0.000 0.478 3 K N 5.263 125.737 120.400 0.124 0.000 2.240 3 K HA 0.342 4.616 4.320 -0.077 0.000 0.271 3 K C -0.541 176.157 176.600 0.163 0.000 1.018 3 K CA -0.500 55.891 56.287 0.174 0.000 0.874 3 K CB 0.951 33.486 32.500 0.059 0.000 1.098 3 K HN 0.523 nan 8.250 nan 0.000 0.458 4 I N 3.325 124.040 120.570 0.242 0.000 2.406 4 I HA 0.234 4.358 4.170 -0.077 0.000 0.290 4 I C -0.424 175.799 176.117 0.178 0.000 0.999 4 I CA -1.134 60.291 61.300 0.209 0.000 1.124 4 I CB 2.011 40.176 38.000 0.275 0.000 1.289 4 I HN 0.142 nan 8.210 nan 0.000 0.441 5 V N 7.366 127.292 119.914 0.020 0.000 2.427 5 V HA 0.420 4.494 4.120 -0.077 0.000 0.286 5 V C -0.199 175.684 176.094 -0.352 0.000 1.034 5 V CA -0.523 61.679 62.300 -0.164 0.000 0.893 5 V CB 1.669 33.313 31.823 -0.299 0.000 0.982 5 V HN 0.408 nan 8.190 nan 0.000 0.452 6 L N 5.294 126.303 121.223 -0.355 0.000 2.322 6 L HA 0.475 4.769 4.340 -0.077 0.000 0.281 6 L C -0.903 175.591 176.870 -0.626 0.000 1.014 6 L CA -0.426 54.145 54.840 -0.449 0.000 0.815 6 L CB 1.392 43.239 42.059 -0.353 0.000 1.247 6 L HN 0.609 nan 8.230 nan 0.000 0.421 7 Y N 2.658 122.540 120.300 -0.696 0.000 2.464 7 Y HA 0.690 5.194 4.550 -0.075 0.000 0.326 7 Y C 0.344 176.143 175.900 -0.168 0.000 0.969 7 Y CA -1.588 56.223 58.100 -0.482 0.000 1.270 7 Y CB 1.147 39.415 38.460 -0.320 0.000 1.103 7 Y HN 0.595 nan 8.280 nan 0.000 0.491 8 G N 2.273 110.877 108.800 -0.325 0.000 2.415 8 G HA2 0.538 4.452 3.960 -0.077 0.000 0.269 8 G HA3 0.538 4.452 3.960 -0.077 0.000 0.269 8 G C -0.354 174.283 174.900 -0.438 0.000 1.209 8 G CA 0.008 45.019 45.100 -0.148 0.000 0.835 8 G HN 1.049 nan 8.290 nan 0.000 0.534 9 G N 0.286 108.636 108.800 -0.749 0.000 2.632 9 G HA2 0.384 4.298 3.960 -0.077 0.000 0.292 9 G HA3 0.384 4.298 3.960 -0.077 0.000 0.292 9 G C 0.037 174.406 174.900 -0.885 0.000 1.465 9 G CA -0.289 44.004 45.100 -1.345 0.000 0.824 9 G HN 0.575 nan 8.290 nan 0.000 0.509 10 Q N 0.347 119.815 119.800 -0.554 0.000 2.172 10 Q HA 0.175 4.469 4.340 -0.077 0.000 0.200 10 Q C 0.886 176.780 176.000 -0.176 0.000 0.964 10 Q CA 0.851 56.506 55.803 -0.246 0.000 0.855 10 Q CB -0.572 28.138 28.738 -0.047 0.000 0.918 10 Q HN 0.714 nan 8.270 nan 0.000 0.444 11 F N 0.457 120.322 119.950 -0.143 0.000 2.866 11 F HA -0.271 4.208 4.527 -0.079 0.000 0.254 11 F C -0.221 175.547 175.800 -0.054 0.000 1.009 11 F CA 0.375 58.258 58.000 -0.195 0.000 0.907 11 F CB -1.654 37.184 39.000 -0.271 0.000 0.859 11 F HN 0.168 nan 8.300 nan 0.000 0.842 12 N N 1.815 120.602 118.700 0.145 0.000 2.886 12 N HA 0.329 5.023 4.740 -0.077 0.000 0.285 12 N C -2.592 172.974 175.510 0.092 0.000 1.706 12 N CA -1.969 51.168 53.050 0.145 0.000 0.904 12 N CB 0.946 39.486 38.487 0.089 0.000 1.224 12 N HN 0.030 nan 8.380 nan 0.000 0.488 13 P HA 0.277 nan 4.420 nan 0.000 0.283 13 P C 0.154 177.595 177.300 0.235 0.000 1.278 13 P CA -0.701 62.536 63.100 0.227 0.000 0.834 13 P CB 1.652 33.514 31.700 0.269 0.000 1.150 14 I N 1.727 122.388 120.570 0.151 0.000 2.813 14 I HA 0.069 4.193 4.170 -0.077 0.000 0.287 14 I C 0.346 176.582 176.117 0.198 0.000 1.196 14 I CA 0.535 61.906 61.300 0.118 0.000 1.421 14 I CB 0.149 37.989 38.000 -0.266 0.000 1.365 14 I HN 0.595 nan 8.210 nan 0.000 0.591 15 H N 1.622 120.938 119.070 0.410 0.000 2.959 15 H HA 0.403 4.912 4.556 -0.079 0.000 0.296 15 H C 0.358 175.748 175.328 0.103 0.000 1.421 15 H CA -0.558 55.578 56.048 0.148 0.000 1.206 15 H CB 0.329 30.124 29.762 0.056 0.000 1.891 15 H HN 0.366 nan 8.280 nan 0.000 0.573 16 T N -0.352 114.377 114.554 0.292 0.000 2.788 16 T HA -0.097 4.207 4.350 -0.077 0.000 0.268 16 T C 2.068 176.901 174.700 0.221 0.000 1.044 16 T CA 1.935 64.146 62.100 0.185 0.000 1.139 16 T CB -0.595 68.332 68.868 0.099 0.000 0.867 16 T HN 0.684 nan 8.240 nan 0.000 0.454 17 A N 1.314 124.317 122.820 0.306 0.000 1.930 17 A HA -0.164 4.110 4.320 -0.077 0.000 0.217 17 A C 2.028 179.781 177.584 0.282 0.000 1.175 17 A CA 1.277 53.456 52.037 0.237 0.000 0.627 17 A CB -0.726 18.376 19.000 0.170 0.000 0.815 17 A HN 0.529 nan 8.150 nan 0.000 0.443 18 H N -0.411 118.869 119.070 0.349 0.000 2.387 18 H HA -0.087 4.422 4.556 -0.078 0.000 0.299 18 H C 2.070 177.631 175.328 0.389 0.000 1.099 18 H CA 1.856 58.136 56.048 0.387 0.000 1.315 18 H CB -0.422 29.474 29.762 0.223 0.000 1.380 18 H HN 0.528 nan 8.280 nan 0.000 0.513 19 M N -0.219 119.592 119.600 0.352 0.000 2.175 19 M HA -0.093 4.341 4.480 -0.077 0.000 0.264 19 M C 2.427 178.865 176.300 0.230 0.000 1.063 19 M CA 1.221 56.665 55.300 0.241 0.000 1.119 19 M CB -0.147 32.523 32.600 0.117 0.000 1.377 19 M HN 0.106 nan 8.290 nan 0.000 0.415 20 I N -0.511 120.183 120.570 0.207 0.000 2.252 20 I HA -0.242 3.882 4.170 -0.077 0.000 0.245 20 I C 2.319 178.535 176.117 0.164 0.000 1.102 20 I CA 0.968 62.367 61.300 0.165 0.000 1.385 20 I CB -0.305 37.773 38.000 0.131 0.000 1.064 20 I HN 0.048 nan 8.210 nan 0.000 0.414 21 V N 1.052 121.076 119.914 0.183 0.000 2.255 21 V HA -0.340 3.734 4.120 -0.077 0.000 0.247 21 V C 2.705 178.830 176.094 0.053 0.000 1.051 21 V CA 2.181 64.535 62.300 0.090 0.000 1.018 21 V CB -1.071 30.793 31.823 0.068 0.000 0.641 21 V HN 0.510 nan 8.190 nan 0.000 0.445 22 A N -0.855 122.064 122.820 0.166 0.000 1.877 22 A HA -0.247 4.027 4.320 -0.077 0.000 0.216 22 A C 2.562 180.251 177.584 0.175 0.000 1.186 22 A CA 2.320 54.469 52.037 0.187 0.000 0.620 22 A CB -0.944 18.245 19.000 0.314 0.000 0.822 22 A HN 0.474 nan 8.150 nan 0.000 0.443 23 S N -0.654 115.235 115.700 0.315 0.000 2.359 23 S HA -0.199 4.225 4.470 -0.077 0.000 0.224 23 S C 2.000 176.755 174.600 0.258 0.000 1.035 23 S CA 1.706 60.123 58.200 0.362 0.000 1.018 23 S CB -0.409 63.007 63.200 0.360 0.000 0.876 23 S HN 0.574 nan 8.310 nan 0.000 0.448 24 E N 0.594 120.894 120.200 0.167 0.000 2.051 24 E HA -0.092 4.212 4.350 -0.077 0.000 0.192 24 E C 2.326 178.956 176.600 0.051 0.000 0.991 24 E CA 1.265 57.728 56.400 0.105 0.000 0.799 24 E CB -0.785 28.955 29.700 0.068 0.000 0.748 24 E HN 0.466 nan 8.360 nan 0.000 0.449 25 V N 1.329 121.268 119.914 0.041 0.000 2.295 25 V HA -0.231 3.843 4.120 -0.077 0.000 0.246 25 V C 2.192 178.264 176.094 -0.036 0.000 1.049 25 V CA 1.775 64.088 62.300 0.022 0.000 1.024 25 V CB -0.644 31.226 31.823 0.078 0.000 0.648 25 V HN 0.121 nan 8.190 nan 0.000 0.447 26 F N 1.089 120.862 119.950 -0.295 0.000 2.095 26 F HA -0.227 4.255 4.527 -0.075 0.000 0.298 26 F C 2.392 177.838 175.800 -0.589 0.000 1.104 26 F CA 2.329 59.957 58.000 -0.620 0.000 1.232 26 F CB -0.508 37.580 39.000 -1.521 0.000 0.987 26 F HN 0.266 nan 8.300 nan 0.000 0.475 27 H N -1.214 117.665 119.070 -0.319 0.000 2.389 27 H HA -0.092 4.418 4.556 -0.077 0.000 0.299 27 H C 2.036 177.207 175.328 -0.261 0.000 1.081 27 H CA 1.508 57.377 56.048 -0.298 0.000 1.345 27 H CB -0.131 29.558 29.762 -0.121 0.000 1.393 27 H HN 0.249 nan 8.280 nan 0.000 0.520 28 E N 0.660 120.792 120.200 -0.114 0.000 2.046 28 E HA -0.050 4.254 4.350 -0.077 0.000 0.190 28 E C 1.640 178.123 176.600 -0.195 0.000 0.982 28 E CA 0.836 57.164 56.400 -0.121 0.000 0.800 28 E CB 0.006 29.659 29.700 -0.078 0.000 0.756 28 E HN 0.423 nan 8.360 nan 0.000 0.449 29 L N -0.098 120.965 121.223 -0.266 0.000 2.477 29 L HA 0.145 4.439 4.340 -0.077 0.000 0.220 29 L C 0.166 176.814 176.870 -0.369 0.000 1.106 29 L CA 0.107 54.756 54.840 -0.318 0.000 0.851 29 L CB -0.236 41.588 42.059 -0.391 0.000 0.994 29 L HN 0.092 nan 8.230 nan 0.000 0.462 30 Q N 0.396 119.898 119.800 -0.497 0.000 2.431 30 Q HA -0.165 4.129 4.340 -0.077 0.000 0.344 30 Q C -2.064 173.683 176.000 -0.422 0.000 1.384 30 Q CA -0.293 55.163 55.803 -0.578 0.000 0.984 30 Q CB -1.507 27.001 28.738 -0.383 0.000 1.204 30 Q HN 0.378 nan 8.270 nan 0.000 0.392 31 P HA -0.008 nan 4.420 nan 0.000 0.274 31 P C 0.104 177.361 177.300 -0.073 0.000 1.246 31 P CA -0.174 62.823 63.100 -0.171 0.000 0.795 31 P CB 0.713 32.374 31.700 -0.064 0.000 1.006 32 D N -0.402 119.999 120.400 0.003 0.000 2.183 32 D HA -0.026 4.568 4.640 -0.077 0.000 0.203 32 D C 0.348 176.698 176.300 0.084 0.000 0.969 32 D CA 1.380 55.408 54.000 0.047 0.000 0.842 32 D CB 0.574 41.413 40.800 0.066 0.000 0.957 32 D HN 0.514 nan 8.370 nan 0.000 0.484 33 E N -0.461 119.790 120.200 0.085 0.000 2.367 33 E HA 0.390 4.694 4.350 -0.077 0.000 0.273 33 E C -1.285 175.321 176.600 0.011 0.000 0.903 33 E CA -0.743 55.660 56.400 0.004 0.000 0.764 33 E CB 2.579 32.253 29.700 -0.044 0.000 1.252 33 E HN -0.087 nan 8.360 nan 0.000 0.446 34 F N 1.822 121.614 119.950 -0.264 0.000 2.539 34 F HA 0.392 4.872 4.527 -0.078 0.000 0.328 34 F C -1.647 173.915 175.800 -0.398 0.000 1.148 34 F CA -0.598 57.288 58.000 -0.189 0.000 0.940 34 F CB 0.990 40.005 39.000 0.025 0.000 1.194 34 F HN 0.364 nan 8.300 nan 0.000 0.438 35 Y N 5.704 125.897 120.300 -0.179 0.000 2.328 35 Y HA 0.411 4.914 4.550 -0.078 0.000 0.337 35 Y C -0.642 175.145 175.900 -0.190 0.000 0.966 35 Y CA -0.891 57.177 58.100 -0.053 0.000 1.136 35 Y CB 1.032 39.459 38.460 -0.053 0.000 1.170 35 Y HN 0.395 nan 8.280 nan 0.000 0.470 36 F N 4.283 124.370 119.950 0.229 0.000 2.506 36 F HA 0.179 4.662 4.527 -0.073 0.000 0.371 36 F C 0.042 175.928 175.800 0.142 0.000 1.078 36 F CA -0.241 57.839 58.000 0.133 0.000 1.195 36 F CB 0.490 39.447 39.000 -0.072 0.000 1.099 36 F HN 0.316 nan 8.300 nan 0.000 0.548 37 L N 7.880 129.276 121.223 0.287 0.000 2.371 37 L HA 0.489 4.783 4.340 -0.077 0.000 0.262 37 L C -2.444 174.569 176.870 0.239 0.000 1.054 37 L CA -2.145 52.814 54.840 0.199 0.000 0.924 37 L CB 0.279 42.384 42.059 0.076 0.000 1.295 37 L HN 0.192 nan 8.230 nan 0.000 0.441 38 P HA 0.190 nan 4.420 nan 0.000 0.276 38 P C -0.557 176.807 177.300 0.106 0.000 1.235 38 P CA -0.116 63.122 63.100 0.229 0.000 0.772 38 P CB 1.036 32.865 31.700 0.216 0.000 0.871 39 S N 2.682 118.395 115.700 0.023 0.000 2.614 39 S HA 0.227 4.650 4.470 -0.077 0.000 0.265 39 S C 0.827 175.462 174.600 0.059 0.000 1.303 39 S CA -0.469 57.747 58.200 0.026 0.000 1.000 39 S CB 0.416 63.590 63.200 -0.044 0.000 0.935 39 S HN 0.384 nan 8.310 nan 0.000 0.551 40 F N 0.863 120.788 119.950 -0.043 0.000 2.074 40 F HA 0.404 4.886 4.527 -0.075 0.000 0.290 40 F C 0.927 176.701 175.800 -0.043 0.000 1.118 40 F CA 0.760 58.763 58.000 0.005 0.000 1.199 40 F CB 0.103 39.095 39.000 -0.013 0.000 1.012 40 F HN 0.461 nan 8.300 nan 0.000 0.472 41 M N 1.098 120.657 119.600 -0.067 0.000 2.106 41 M HA 0.207 4.641 4.480 -0.077 0.000 0.288 41 M C -0.387 175.763 176.300 -0.250 0.000 0.941 41 M CA -0.798 54.229 55.300 -0.455 0.000 0.934 41 M CB 1.692 34.036 32.600 -0.427 0.000 1.551 41 M HN 0.139 nan 8.290 nan 0.000 0.437 42 S N 3.412 119.034 115.700 -0.129 0.000 2.549 42 S HA 0.443 4.867 4.470 -0.077 0.000 0.283 42 S C -2.636 171.968 174.600 0.007 0.000 1.320 42 S CA -1.025 57.144 58.200 -0.053 0.000 1.058 42 S CB -0.022 63.163 63.200 -0.026 0.000 0.882 42 S HN 0.322 nan 8.310 nan 0.000 0.498 43 P HA 0.224 nan 4.420 nan 0.000 0.271 43 P C 0.229 177.487 177.300 -0.070 0.000 1.233 43 P CA -0.437 62.580 63.100 -0.139 0.000 0.789 43 P CB 0.085 31.677 31.700 -0.180 0.000 0.951 44 L N -2.954 118.256 121.223 -0.022 0.000 4.232 44 L HA -0.268 4.026 4.340 -0.077 0.000 0.415 44 L C 0.354 177.207 176.870 -0.029 0.000 1.168 44 L CA 0.759 55.596 54.840 -0.004 0.000 0.966 44 L CB -1.696 40.374 42.059 0.018 0.000 2.052 44 L HN 0.508 nan 8.230 nan 0.000 0.887 45 K N 0.696 121.050 120.400 -0.076 0.000 2.527 45 K HA 0.548 4.822 4.320 -0.077 0.000 0.260 45 K C -0.714 175.635 176.600 -0.418 0.000 0.937 45 K CA -0.994 55.169 56.287 -0.207 0.000 0.826 45 K CB 1.864 34.235 32.500 -0.216 0.000 1.359 45 K HN -0.015 nan 8.250 nan 0.000 0.434 46 K N 2.643 122.797 120.400 -0.409 0.000 2.249 46 K HA 0.183 4.457 4.320 -0.077 0.000 0.280 46 K C -0.556 175.556 176.600 -0.813 0.000 1.033 46 K CA -0.570 55.459 56.287 -0.430 0.000 0.946 46 K CB 0.654 33.069 32.500 -0.142 0.000 1.005 46 K HN 0.544 nan 8.250 nan 0.000 0.469 47 H N 3.865 122.786 119.070 -0.248 0.000 2.375 47 H HA 0.072 4.581 4.556 -0.078 0.000 0.230 47 H C -0.011 175.243 175.328 -0.124 0.000 1.511 47 H CA -0.433 55.503 56.048 -0.185 0.000 1.215 47 H CB -0.101 29.657 29.762 -0.007 0.000 1.580 47 H HN 0.596 nan 8.280 nan 0.000 0.537 48 H N -0.254 118.895 119.070 0.132 0.000 2.615 48 H HA 0.061 4.570 4.556 -0.079 0.000 0.363 48 H C -0.182 175.245 175.328 0.165 0.000 1.148 48 H CA -0.382 55.739 56.048 0.121 0.000 1.401 48 H CB 1.122 30.924 29.762 0.067 0.000 1.461 48 H HN 0.228 nan 8.280 nan 0.000 0.588 49 D N 0.186 120.759 120.400 0.289 0.000 2.746 49 D HA -0.233 4.361 4.640 -0.077 0.000 0.236 49 D C -0.617 175.825 176.300 0.237 0.000 1.129 49 D CA 0.499 54.643 54.000 0.240 0.000 0.691 49 D CB -1.929 39.017 40.800 0.244 0.000 1.077 49 D HN 0.476 nan 8.370 nan 0.000 0.432 50 F N 1.423 121.416 119.950 0.071 0.000 2.518 50 F HA 0.130 4.612 4.527 -0.074 0.000 0.375 50 F C 1.377 177.193 175.800 0.027 0.000 1.097 50 F CA -0.444 57.569 58.000 0.023 0.000 1.108 50 F CB 0.104 39.085 39.000 -0.031 0.000 1.078 50 F HN 0.121 nan 8.300 nan 0.000 0.564 51 I N 2.051 122.518 120.570 -0.172 0.000 3.021 51 I HA 0.252 4.376 4.170 -0.077 0.000 0.303 51 I C 0.409 176.425 176.117 -0.168 0.000 1.044 51 I CA -0.962 60.279 61.300 -0.100 0.000 1.266 51 I CB 0.430 38.378 38.000 -0.087 0.000 1.447 51 I HN 0.336 nan 8.210 nan 0.000 0.593 52 D N 2.544 122.949 120.400 0.008 0.000 2.487 52 D HA -0.025 4.569 4.640 -0.077 0.000 0.243 52 D C 1.136 177.348 176.300 -0.147 0.000 1.154 52 D CA 0.215 54.172 54.000 -0.071 0.000 0.876 52 D CB 1.487 42.184 40.800 -0.172 0.000 1.161 52 D HN 0.510 nan 8.370 nan 0.000 0.478 53 V N 4.360 124.188 119.914 -0.144 0.000 2.370 53 V HA -0.289 3.785 4.120 -0.077 0.000 0.252 53 V C 2.471 178.518 176.094 -0.078 0.000 1.068 53 V CA 2.442 64.674 62.300 -0.114 0.000 1.061 53 V CB -0.476 31.368 31.823 0.034 0.000 0.656 53 V HN 0.721 nan 8.190 nan 0.000 0.455 54 Q N -1.270 118.462 119.800 -0.112 0.000 2.124 54 Q HA -0.259 4.035 4.340 -0.077 0.000 0.202 54 Q C 2.168 178.109 176.000 -0.099 0.000 0.977 54 Q CA 1.825 57.553 55.803 -0.125 0.000 0.850 54 Q CB -0.179 28.456 28.738 -0.172 0.000 0.901 54 Q HN 0.747 nan 8.270 nan 0.000 0.429 55 H N 0.618 119.697 119.070 0.015 0.000 2.290 55 H HA -0.074 4.436 4.556 -0.076 0.000 0.298 55 H C 2.237 177.561 175.328 -0.007 0.000 1.087 55 H CA 1.696 57.794 56.048 0.084 0.000 1.291 55 H CB -0.173 29.630 29.762 0.069 0.000 1.369 55 H HN 0.298 nan 8.280 nan 0.000 0.492 56 R N 0.263 120.811 120.500 0.080 0.000 2.091 56 R HA -0.099 4.195 4.340 -0.077 0.000 0.238 56 R C 2.672 178.943 176.300 -0.049 0.000 1.136 56 R CA 1.076 57.186 56.100 0.017 0.000 0.959 56 R CB -0.306 29.989 30.300 -0.008 0.000 0.856 56 R HN 0.241 nan 8.270 nan 0.000 0.437 57 L N -0.290 120.898 121.223 -0.057 0.000 2.056 57 L HA -0.146 4.148 4.340 -0.077 0.000 0.207 57 L C 2.363 179.142 176.870 -0.151 0.000 1.078 57 L CA 1.305 56.093 54.840 -0.087 0.000 0.749 57 L CB -0.664 41.365 42.059 -0.050 0.000 0.901 57 L HN 0.218 nan 8.230 nan 0.000 0.433 58 T N -0.166 114.282 114.554 -0.177 0.000 2.708 58 T HA -0.205 4.099 4.350 -0.077 0.000 0.266 58 T C 1.958 176.427 174.700 -0.385 0.000 1.037 58 T CA 1.495 63.414 62.100 -0.302 0.000 1.146 58 T CB -0.172 68.434 68.868 -0.435 0.000 0.865 58 T HN 0.226 nan 8.240 nan 0.000 0.435 59 M N 0.201 119.587 119.600 -0.356 0.000 2.117 59 M HA 0.004 4.438 4.480 -0.077 0.000 0.262 59 M C 2.249 178.365 176.300 -0.308 0.000 1.065 59 M CA 1.539 56.662 55.300 -0.295 0.000 1.114 59 M CB -0.593 31.926 32.600 -0.135 0.000 1.361 59 M HN 0.216 nan 8.290 nan 0.000 0.408 60 I N -0.078 120.288 120.570 -0.340 0.000 2.163 60 I HA -0.317 3.807 4.170 -0.077 0.000 0.243 60 I C 2.631 178.452 176.117 -0.493 0.000 1.085 60 I CA 1.367 62.358 61.300 -0.515 0.000 1.347 60 I CB -0.469 37.238 38.000 -0.487 0.000 1.044 60 I HN 0.319 nan 8.210 nan 0.000 0.408 61 Q N 0.957 120.557 119.800 -0.334 0.000 2.135 61 Q HA -0.199 4.095 4.340 -0.077 0.000 0.204 61 Q C 2.152 177.991 176.000 -0.267 0.000 0.981 61 Q CA 1.853 57.495 55.803 -0.267 0.000 0.856 61 Q CB -0.230 28.395 28.738 -0.187 0.000 0.902 61 Q HN 0.435 nan 8.270 nan 0.000 0.425 62 M N -1.020 118.418 119.600 -0.271 0.000 2.159 62 M HA -0.171 4.263 4.480 -0.077 0.000 0.263 62 M C 1.568 177.718 176.300 -0.250 0.000 1.063 62 M CA 0.995 56.157 55.300 -0.231 0.000 1.110 62 M CB -0.243 32.229 32.600 -0.214 0.000 1.374 62 M HN 0.230 nan 8.290 nan 0.000 0.411 63 I N 0.491 120.860 120.570 -0.336 0.000 2.226 63 I HA -0.243 3.881 4.170 -0.077 0.000 0.245 63 I C 2.188 178.046 176.117 -0.433 0.000 1.100 63 I CA 1.555 62.622 61.300 -0.387 0.000 1.374 63 I CB -0.543 37.145 38.000 -0.520 0.000 1.057 63 I HN 0.211 nan 8.210 nan 0.000 0.413 64 I N 0.214 120.494 120.570 -0.482 0.000 2.179 64 I HA -0.322 3.802 4.170 -0.077 0.000 0.242 64 I C 2.089 178.023 176.117 -0.304 0.000 1.088 64 I CA 1.402 62.456 61.300 -0.410 0.000 1.357 64 I CB -0.527 37.291 38.000 -0.304 0.000 1.051 64 I HN 0.207 nan 8.210 nan 0.000 0.409 65 D N 0.521 120.782 120.400 -0.232 0.000 2.116 65 D HA -0.258 4.336 4.640 -0.077 0.000 0.193 65 D C 2.049 178.255 176.300 -0.157 0.000 0.998 65 D CA 1.465 55.366 54.000 -0.166 0.000 0.836 65 D CB -0.269 40.449 40.800 -0.137 0.000 0.951 65 D HN 0.305 nan 8.370 nan 0.000 0.449 66 E N 0.050 120.146 120.200 -0.173 0.000 2.072 66 E HA -0.047 4.257 4.350 -0.077 0.000 0.191 66 E C 2.215 178.724 176.600 -0.151 0.000 0.985 66 E CA 0.572 56.889 56.400 -0.138 0.000 0.801 66 E CB -0.191 29.431 29.700 -0.130 0.000 0.750 66 E HN 0.230 nan 8.360 nan 0.000 0.452 67 L N -1.360 119.707 121.223 -0.260 0.000 2.156 67 L HA 0.086 4.379 4.340 -0.077 0.000 0.208 67 L C 1.686 178.410 176.870 -0.243 0.000 1.095 67 L CA 0.719 55.360 54.840 -0.333 0.000 0.770 67 L CB -0.218 41.358 42.059 -0.805 0.000 0.914 67 L HN 0.494 nan 8.230 nan 0.000 0.439 68 G N 0.187 108.837 108.800 -0.250 0.000 2.143 68 G HA2 -0.315 3.599 3.960 -0.077 0.000 0.249 68 G HA3 -0.315 3.599 3.960 -0.077 0.000 0.249 68 G C 0.081 174.926 174.900 -0.092 0.000 0.981 68 G CA 0.386 45.418 45.100 -0.113 0.000 0.665 68 G HN 0.380 nan 8.290 nan 0.000 0.528 69 F N -2.287 117.481 119.950 -0.303 0.000 2.643 69 F HA 0.828 5.310 4.527 -0.074 0.000 0.314 69 F C 0.441 176.046 175.800 -0.326 0.000 1.096 69 F CA -0.873 56.849 58.000 -0.462 0.000 0.953 69 F CB 1.324 39.648 39.000 -1.127 0.000 1.345 69 F HN 1.581 nan 8.300 nan 0.000 0.468 70 G N 1.038 109.821 108.800 -0.028 0.000 2.619 70 G HA2 0.295 4.209 3.960 -0.077 0.000 0.686 70 G HA3 0.295 4.209 3.960 -0.077 0.000 0.686 70 G C -2.263 172.692 174.900 0.093 0.000 1.256 70 G CA -0.620 44.545 45.100 0.108 0.000 0.826 70 G HN 1.031 nan 8.290 nan 0.000 0.619 71 D N -0.526 119.977 120.400 0.171 0.000 2.661 71 D HA 0.553 5.147 4.640 -0.077 0.000 0.228 71 D C 0.576 177.087 176.300 0.350 0.000 1.210 71 D CA -0.504 53.614 54.000 0.195 0.000 0.826 71 D CB 2.325 43.233 40.800 0.180 0.000 1.542 71 D HN 0.463 nan 8.370 nan 0.000 0.447 75 D N 1.773 122.219 120.400 0.077 0.000 2.133 75 D HA -0.181 4.413 4.640 -0.077 0.000 0.192 75 D C 1.637 177.972 176.300 0.059 0.000 1.001 75 D CA 1.584 55.627 54.000 0.071 0.000 0.844 75 D CB 0.098 40.957 40.800 0.098 0.000 0.944 75 D HN 0.544 nan 8.370 nan 0.000 0.447 76 E N -0.309 119.935 120.200 0.073 0.000 2.152 76 E HA -0.088 4.216 4.350 -0.077 0.000 0.192 76 E C 2.121 178.778 176.600 0.095 0.000 0.983 76 E CA 0.219 56.662 56.400 0.072 0.000 0.818 76 E CB 0.149 29.900 29.700 0.084 0.000 0.758 76 E HN 0.242 nan 8.360 nan 0.000 0.467 77 I N 1.571 122.219 120.570 0.130 0.000 2.226 77 I HA -0.242 3.882 4.170 -0.077 0.000 0.245 77 I C 2.065 178.212 176.117 0.051 0.000 1.100 77 I CA 1.441 62.853 61.300 0.187 0.000 1.374 77 I CB -0.886 37.218 38.000 0.172 0.000 1.057 77 I HN 0.066 nan 8.210 nan 0.000 0.413 78 K N 0.401 120.813 120.400 0.020 0.000 2.057 78 K HA -0.189 4.085 4.320 -0.077 0.000 0.207 78 K C 2.281 178.831 176.600 -0.083 0.000 1.049 78 K CA 1.284 57.558 56.287 -0.023 0.000 0.931 78 K CB -0.191 32.308 32.500 -0.002 0.000 0.714 78 K HN 0.179 nan 8.250 nan 0.000 0.440 79 R N 0.526 120.978 120.500 -0.080 0.000 2.115 79 R HA -0.065 4.229 4.340 -0.077 0.000 0.226 79 R C 0.750 176.912 176.300 -0.231 0.000 1.100 79 R CA 0.973 57.007 56.100 -0.110 0.000 0.980 79 R CB -0.181 30.087 30.300 -0.054 0.000 0.875 79 R HN 0.333 nan 8.270 nan 0.000 0.445 80 G N -0.854 107.711 108.800 -0.392 0.000 2.692 80 G HA2 -0.045 3.869 3.960 -0.077 0.000 0.248 80 G HA3 -0.045 3.869 3.960 -0.077 0.000 0.248 80 G C 0.375 174.973 174.900 -0.504 0.000 1.340 80 G CA -0.325 44.239 45.100 -0.894 0.000 0.896 80 G HN 0.908 nan 8.290 nan 0.000 0.570 81 G N -1.954 106.563 108.800 -0.471 0.000 2.645 81 G HA2 0.132 4.046 3.960 -0.077 0.000 0.246 81 G HA3 0.132 4.046 3.960 -0.077 0.000 0.246 81 G C 0.084 174.937 174.900 -0.077 0.000 1.322 81 G CA 0.685 45.685 45.100 -0.166 0.000 0.898 81 G HN 1.520 nan 8.290 nan 0.000 0.573 82 Q N -0.075 119.617 119.800 -0.180 0.000 2.311 82 Q HA 0.371 4.665 4.340 -0.077 0.000 0.272 82 Q C 0.236 175.944 176.000 -0.487 0.000 1.012 82 Q CA 0.423 55.992 55.803 -0.390 0.000 0.891 82 Q CB 1.059 29.410 28.738 -0.646 0.000 1.201 82 Q HN 0.488 nan 8.270 nan 0.000 0.391 83 S N 3.645 119.098 115.700 -0.413 0.000 3.681 83 S HA 0.226 4.650 4.470 -0.077 0.000 0.203 83 S C -0.589 173.857 174.600 -0.258 0.000 1.408 83 S CA -0.398 57.663 58.200 -0.233 0.000 0.942 83 S CB -0.365 62.782 63.200 -0.088 0.000 1.437 83 S HN 0.318 nan 8.310 nan 0.000 0.482 84 Y N 1.246 121.516 120.300 -0.050 0.000 2.436 84 Y HA 0.037 4.542 4.550 -0.075 0.000 0.336 84 Y C 2.119 178.056 175.900 0.062 0.000 1.049 84 Y CA -0.368 57.724 58.100 -0.014 0.000 1.294 84 Y CB 0.258 38.720 38.460 0.003 0.000 1.179 84 Y HN 0.358 nan 8.280 nan 0.000 0.520 85 T N 2.298 116.948 114.554 0.161 0.000 2.759 85 T HA -0.311 3.993 4.350 -0.077 0.000 0.269 85 T C 1.610 176.416 174.700 0.176 0.000 1.042 85 T CA 1.723 63.880 62.100 0.095 0.000 1.140 85 T CB -0.482 68.357 68.868 -0.048 0.000 0.864 85 T HN 0.780 nan 8.240 nan 0.000 0.455 86 Y N 2.599 123.022 120.300 0.205 0.000 2.114 86 Y HA -0.260 4.243 4.550 -0.077 0.000 0.282 86 Y C 2.004 177.994 175.900 0.149 0.000 1.165 86 Y CA 1.786 59.984 58.100 0.164 0.000 1.148 86 Y CB -0.471 38.071 38.460 0.137 0.000 0.972 86 Y HN 0.150 nan 8.280 nan 0.000 0.504 87 D N -0.706 119.803 120.400 0.181 0.000 2.097 87 D HA -0.161 4.433 4.640 -0.077 0.000 0.195 87 D C 2.168 178.462 176.300 -0.009 0.000 0.989 87 D CA 2.060 56.093 54.000 0.055 0.000 0.827 87 D CB -0.698 40.227 40.800 0.208 0.000 0.966 87 D HN 0.398 nan 8.370 nan 0.000 0.456 88 T N 1.680 116.267 114.554 0.054 0.000 2.635 88 T HA -0.130 4.174 4.350 -0.077 0.000 0.267 88 T C 1.989 176.718 174.700 0.048 0.000 1.040 88 T CA 0.700 62.835 62.100 0.058 0.000 1.156 88 T CB -0.099 68.815 68.868 0.077 0.000 0.863 88 T HN 0.067 nan 8.240 nan 0.000 0.430 89 I N 1.177 121.745 120.570 -0.005 0.000 2.252 89 I HA -0.070 4.054 4.170 -0.077 0.000 0.245 89 I C 2.433 178.543 176.117 -0.012 0.000 1.102 89 I CA 1.263 62.565 61.300 0.003 0.000 1.385 89 I CB -1.062 36.915 38.000 -0.037 0.000 1.064 89 I HN 0.273 nan 8.210 nan 0.000 0.414 90 K N 1.028 121.316 120.400 -0.188 0.000 2.044 90 K HA -0.213 4.060 4.320 -0.077 0.000 0.210 90 K C 2.150 178.713 176.600 -0.062 0.000 1.049 90 K CA 1.921 58.085 56.287 -0.206 0.000 0.927 90 K CB 0.013 32.252 32.500 -0.436 0.000 0.713 90 K HN 0.283 nan 8.250 nan 0.000 0.443 91 A N 0.326 123.133 122.820 -0.022 0.000 1.898 91 A HA -0.138 4.136 4.320 -0.077 0.000 0.216 91 A C 1.970 179.606 177.584 0.086 0.000 1.181 91 A CA 1.122 53.175 52.037 0.026 0.000 0.620 91 A CB -0.683 18.337 19.000 0.033 0.000 0.819 91 A HN 0.485 nan 8.150 nan 0.000 0.442 92 F N 0.600 120.551 119.950 0.002 0.000 2.146 92 F HA -0.103 4.378 4.527 -0.077 0.000 0.298 92 F C 2.196 178.073 175.800 0.129 0.000 1.096 92 F CA 2.125 60.162 58.000 0.061 0.000 1.275 92 F CB -0.001 38.998 39.000 -0.002 0.000 1.008 92 F HN 0.193 nan 8.300 nan 0.000 0.480 93 K N 0.816 121.360 120.400 0.241 0.000 2.155 93 K HA -0.196 4.077 4.320 -0.077 0.000 0.203 93 K C 1.910 178.541 176.600 0.052 0.000 1.052 93 K CA 1.510 57.896 56.287 0.165 0.000 0.948 93 K CB -0.388 32.190 32.500 0.130 0.000 0.728 93 K HN 0.563 nan 8.250 nan 0.000 0.448 94 E N -0.174 120.033 120.200 0.012 0.000 2.516 94 E HA -0.146 4.158 4.350 -0.077 0.000 0.199 94 E C 0.970 177.521 176.600 -0.081 0.000 1.069 94 E CA 0.534 56.918 56.400 -0.027 0.000 0.876 94 E CB 0.253 29.938 29.700 -0.026 0.000 0.843 94 E HN 0.292 nan 8.360 nan 0.000 0.530 95 Q N 0.013 119.730 119.800 -0.139 0.000 2.217 95 Q HA 0.114 4.408 4.340 -0.077 0.000 0.217 95 Q C -0.062 175.601 176.000 -0.562 0.000 0.844 95 Q CA 0.196 55.808 55.803 -0.318 0.000 0.957 95 Q CB 0.891 29.402 28.738 -0.378 0.000 1.127 95 Q HN 0.489 nan 8.270 nan 0.000 0.503 96 H N 0.078 119.025 119.070 -0.206 0.000 3.083 96 H HA 0.222 4.732 4.556 -0.077 0.000 0.217 96 H C -0.443 174.859 175.328 -0.044 0.000 1.397 96 H CA -0.185 55.772 56.048 -0.152 0.000 1.248 96 H CB 0.596 30.210 29.762 -0.247 0.000 2.199 96 H HN 0.014 nan 8.280 nan 0.000 0.521 97 K N 0.538 120.960 120.400 0.037 0.000 2.138 97 K HA 0.084 4.358 4.320 -0.077 0.000 0.251 97 K C 0.269 176.899 176.600 0.050 0.000 1.015 97 K CA -0.527 55.786 56.287 0.043 0.000 0.917 97 K CB 1.129 33.638 32.500 0.014 0.000 1.021 97 K HN 0.111 nan 8.250 nan 0.000 0.485 98 D N -0.385 120.044 120.400 0.047 0.000 3.077 98 D HA -0.142 4.452 4.640 -0.077 0.000 0.212 98 D C -0.797 175.546 176.300 0.071 0.000 1.125 98 D CA 1.549 55.579 54.000 0.049 0.000 0.970 98 D CB -1.136 39.687 40.800 0.039 0.000 1.110 98 D HN 0.651 nan 8.370 nan 0.000 0.419 99 S N -0.285 115.470 115.700 0.092 0.000 2.500 99 S HA 0.591 5.015 4.470 -0.077 0.000 0.301 99 S C -0.493 174.166 174.600 0.099 0.000 1.092 99 S CA -0.820 57.450 58.200 0.118 0.000 1.030 99 S CB 3.296 66.597 63.200 0.168 0.000 1.031 99 S HN 0.067 nan 8.310 nan 0.000 0.483 100 E N 2.138 122.401 120.200 0.104 0.000 2.259 100 E HA 0.464 4.768 4.350 -0.077 0.000 0.281 100 E C -1.126 175.492 176.600 0.030 0.000 1.037 100 E CA -0.336 56.084 56.400 0.033 0.000 0.854 100 E CB 0.543 30.292 29.700 0.081 0.000 1.051 100 E HN 0.675 nan 8.360 nan 0.000 0.409 101 L N 5.197 126.340 121.223 -0.133 0.000 2.307 101 L HA 0.437 4.731 4.340 -0.077 0.000 0.284 101 L C -0.888 175.793 176.870 -0.315 0.000 1.023 101 L CA -0.926 53.868 54.840 -0.077 0.000 0.810 101 L CB 0.792 42.840 42.059 -0.018 0.000 1.231 101 L HN 0.615 nan 8.230 nan 0.000 0.423 102 Y N 2.282 122.559 120.300 -0.038 0.000 2.376 102 Y HA 0.419 4.923 4.550 -0.077 0.000 0.340 102 Y C -0.630 175.243 175.900 -0.045 0.000 0.965 102 Y CA -0.479 57.593 58.100 -0.047 0.000 1.078 102 Y CB 2.227 40.657 38.460 -0.050 0.000 1.193 102 Y HN 0.343 nan 8.280 nan 0.000 0.452 103 F N 3.687 123.604 119.950 -0.055 0.000 2.427 103 F HA 0.621 5.102 4.527 -0.077 0.000 0.348 103 F C -0.849 175.045 175.800 0.158 0.000 1.125 103 F CA -1.044 56.948 58.000 -0.013 0.000 0.989 103 F CB 0.780 39.694 39.000 -0.143 0.000 1.165 103 F HN 0.188 nan 8.300 nan 0.000 0.442 104 V N 7.634 127.500 119.914 -0.080 0.000 2.488 104 V HA 0.363 4.437 4.120 -0.077 0.000 0.277 104 V C 0.217 176.501 176.094 0.317 0.000 1.046 104 V CA -0.273 62.074 62.300 0.078 0.000 0.986 104 V CB 0.601 32.324 31.823 -0.166 0.000 0.989 104 V HN 0.633 nan 8.190 nan 0.000 0.475 105 I N 1.803 122.606 120.570 0.388 0.000 2.969 105 I HA 0.992 5.116 4.170 -0.077 0.000 0.307 105 I C 0.312 176.604 176.117 0.292 0.000 1.149 105 I CA -0.786 60.779 61.300 0.441 0.000 1.008 105 I CB 2.257 40.535 38.000 0.464 0.000 1.232 105 I HN 0.579 nan 8.210 nan 0.000 0.435 106 G N 1.070 110.051 108.800 0.301 0.000 2.531 106 G HA2 0.428 4.342 3.960 -0.077 0.000 0.313 106 G HA3 0.428 4.342 3.960 -0.077 0.000 0.313 106 G C 0.390 175.408 174.900 0.198 0.000 1.238 106 G CA -0.207 45.023 45.100 0.218 0.000 0.994 106 G HN 0.736 nan 8.290 nan 0.000 0.493 107 T N 0.731 115.376 114.554 0.152 0.000 2.653 107 T HA -0.209 4.095 4.350 -0.077 0.000 0.268 107 T C 2.155 176.970 174.700 0.192 0.000 1.035 107 T CA 2.121 64.318 62.100 0.162 0.000 1.154 107 T CB -0.324 68.613 68.868 0.114 0.000 0.862 107 T HN 0.783 nan 8.240 nan 0.000 0.441 108 D N 0.822 121.322 120.400 0.168 0.000 2.182 108 D HA -0.193 4.401 4.640 -0.077 0.000 0.201 108 D C 1.935 178.341 176.300 0.178 0.000 0.986 108 D CA 1.092 55.185 54.000 0.155 0.000 0.847 108 D CB -0.236 40.650 40.800 0.143 0.000 0.942 108 D HN 0.311 nan 8.370 nan 0.000 0.467 109 Q N -0.498 119.439 119.800 0.230 0.000 2.123 109 Q HA -0.087 4.207 4.340 -0.077 0.000 0.196 109 Q C 2.116 178.168 176.000 0.086 0.000 0.958 109 Q CA 0.455 56.427 55.803 0.283 0.000 0.841 109 Q CB -0.776 28.235 28.738 0.456 0.000 0.915 109 Q HN 0.457 nan 8.270 nan 0.000 0.455 110 Y N 2.889 123.151 120.300 -0.064 0.000 2.102 110 Y HA -0.279 4.224 4.550 -0.077 0.000 0.280 110 Y C 1.643 177.461 175.900 -0.136 0.000 1.178 110 Y CA 1.876 59.872 58.100 -0.174 0.000 1.146 110 Y CB -0.287 38.113 38.460 -0.100 0.000 0.968 110 Y HN 0.164 nan 8.280 nan 0.000 0.504 111 N N 0.343 119.003 118.700 -0.067 0.000 2.443 111 N HA -0.151 4.542 4.740 -0.077 0.000 0.184 111 N C 0.784 176.218 175.510 -0.126 0.000 1.037 111 N CA 1.570 54.546 53.050 -0.124 0.000 0.896 111 N CB -0.313 38.185 38.487 0.018 0.000 0.959 111 N HN 0.795 nan 8.380 nan 0.000 0.442 112 Q N -0.919 118.835 119.800 -0.077 0.000 2.141 112 Q HA 0.221 4.515 4.340 -0.077 0.000 0.248 112 Q C 0.717 176.699 176.000 -0.030 0.000 0.834 112 Q CA -0.233 55.565 55.803 -0.008 0.000 1.096 112 Q CB 0.007 28.811 28.738 0.109 0.000 1.189 112 Q HN -0.062 nan 8.270 nan 0.000 0.471 113 L N 1.429 122.470 121.223 -0.303 0.000 2.191 113 L HA -0.082 4.212 4.340 -0.077 0.000 0.212 113 L C 1.710 178.423 176.870 -0.262 0.000 1.103 113 L CA 1.829 56.319 54.840 -0.585 0.000 0.769 113 L CB -0.153 41.407 42.059 -0.832 0.000 0.908 113 L HN 0.333 nan 8.230 nan 0.000 0.438 114 E N -0.815 119.292 120.200 -0.155 0.000 2.333 114 E HA -0.211 4.093 4.350 -0.077 0.000 0.198 114 E C 1.518 178.149 176.600 0.051 0.000 1.007 114 E CA 0.782 57.148 56.400 -0.056 0.000 0.845 114 E CB -0.035 29.626 29.700 -0.066 0.000 0.766 114 E HN 0.495 nan 8.360 nan 0.000 0.507 115 K N -0.291 120.191 120.400 0.137 0.000 2.404 115 K HA 0.014 4.288 4.320 -0.077 0.000 0.194 115 K C -0.165 176.632 176.600 0.327 0.000 1.023 115 K CA -0.049 56.358 56.287 0.200 0.000 1.094 115 K CB 0.252 32.860 32.500 0.179 0.000 0.841 115 K HN 0.021 nan 8.250 nan 0.000 0.523 116 W N 1.151 122.477 121.300 0.043 0.000 2.202 116 W HA 0.082 4.696 4.660 -0.076 0.000 0.332 116 W C 0.513 177.101 176.519 0.115 0.000 1.263 116 W CA -1.219 56.190 57.345 0.106 0.000 1.223 116 W CB -0.148 29.361 29.460 0.082 0.000 1.128 116 W HN -0.008 nan 8.180 nan 0.000 0.573 117 Y N 3.905 124.324 120.300 0.198 0.000 2.544 117 Y HA -0.013 4.491 4.550 -0.076 0.000 0.330 117 Y C 0.790 176.705 175.900 0.025 0.000 1.136 117 Y CA 0.270 58.363 58.100 -0.011 0.000 1.417 117 Y CB 0.476 38.757 38.460 -0.298 0.000 1.229 117 Y HN 0.512 nan 8.280 nan 0.000 0.532 118 Q N 4.432 123.922 119.800 -0.516 0.000 2.453 118 Q HA -0.285 4.009 4.340 -0.077 0.000 0.294 118 Q C 1.099 177.039 176.000 -0.100 0.000 1.295 118 Q CA 1.028 56.527 55.803 -0.508 0.000 0.853 118 Q CB -2.006 26.005 28.738 -1.211 0.000 1.193 118 Q HN 0.940 nan 8.270 nan 0.000 0.461 119 I N 0.681 121.260 120.570 0.015 0.000 2.264 119 I HA -0.231 3.893 4.170 -0.077 0.000 0.248 119 I C 1.993 178.136 176.117 0.044 0.000 1.111 119 I CA 1.828 63.180 61.300 0.088 0.000 1.382 119 I CB 0.138 38.168 38.000 0.051 0.000 1.060 119 I HN 0.190 nan 8.210 nan 0.000 0.418 120 E N -0.329 119.845 120.200 -0.043 0.000 2.110 120 E HA -0.242 4.061 4.350 -0.077 0.000 0.193 120 E C 2.295 178.816 176.600 -0.131 0.000 0.988 120 E CA 1.665 57.986 56.400 -0.130 0.000 0.804 120 E CB -0.530 29.021 29.700 -0.249 0.000 0.745 120 E HN 0.627 nan 8.360 nan 0.000 0.458 121 Y N 0.185 120.459 120.300 -0.043 0.000 2.263 121 Y HA -0.122 4.382 4.550 -0.077 0.000 0.292 121 Y C 2.309 178.282 175.900 0.123 0.000 1.130 121 Y CA 0.451 58.566 58.100 0.025 0.000 1.179 121 Y CB -0.224 38.227 38.460 -0.016 0.000 0.998 121 Y HN 0.023 nan 8.280 nan 0.000 0.532 122 L N 0.977 122.391 121.223 0.319 0.000 2.083 122 L HA -0.181 4.113 4.340 -0.077 0.000 0.209 122 L C 1.780 178.739 176.870 0.148 0.000 1.083 122 L CA 1.813 56.817 54.840 0.273 0.000 0.752 122 L CB -0.574 41.685 42.059 0.333 0.000 0.899 122 L HN 0.043 nan 8.230 nan 0.000 0.433 123 K N -0.385 120.117 120.400 0.171 0.000 2.442 123 K HA -0.142 4.132 4.320 -0.077 0.000 0.198 123 K C 1.662 178.290 176.600 0.047 0.000 1.044 123 K CA 1.318 57.689 56.287 0.141 0.000 0.948 123 K CB -0.094 32.487 32.500 0.136 0.000 0.762 123 K HN 0.550 nan 8.250 nan 0.000 0.472 124 E N 0.032 120.261 120.200 0.047 0.000 2.318 124 E HA -0.009 4.295 4.350 -0.077 0.000 0.193 124 E C 1.642 178.250 176.600 0.012 0.000 0.998 124 E CA 0.647 57.064 56.400 0.028 0.000 0.859 124 E CB 0.124 29.855 29.700 0.052 0.000 0.812 124 E HN 0.330 nan 8.360 nan 0.000 0.492 125 M N 0.506 120.115 119.600 0.014 0.000 2.486 125 M HA 0.056 4.490 4.480 -0.077 0.000 0.264 125 M C 0.790 177.035 176.300 -0.091 0.000 1.125 125 M CA 0.285 55.577 55.300 -0.012 0.000 1.144 125 M CB 0.759 33.372 32.600 0.022 0.000 1.353 125 M HN -0.078 nan 8.290 nan 0.000 0.466 126 V N -3.180 116.630 119.914 -0.174 0.000 3.001 126 V HA 0.597 4.671 4.120 -0.077 0.000 0.314 126 V C -0.535 175.361 176.094 -0.330 0.000 1.099 126 V CA -0.726 61.400 62.300 -0.290 0.000 0.989 126 V CB 1.749 33.340 31.823 -0.388 0.000 1.040 126 V HN -0.029 nan 8.190 nan 0.000 0.434 127 T N 3.559 117.890 114.554 -0.372 0.000 2.733 127 T HA 0.544 4.847 4.350 -0.077 0.000 0.294 127 T C -0.452 174.174 174.700 -0.124 0.000 0.956 127 T CA 0.254 62.212 62.100 -0.238 0.000 0.987 127 T CB 0.033 68.717 68.868 -0.307 0.000 0.920 127 T HN 0.483 nan 8.240 nan 0.000 0.470 128 F N 2.504 122.496 119.950 0.070 0.000 2.495 128 F HA 0.295 4.776 4.527 -0.077 0.000 0.365 128 F C 0.538 176.411 175.800 0.122 0.000 1.090 128 F CA -0.356 57.718 58.000 0.124 0.000 1.235 128 F CB 0.669 39.715 39.000 0.078 0.000 1.119 128 F HN 0.179 nan 8.300 nan 0.000 0.562 129 V N 5.414 125.529 119.914 0.334 0.000 2.350 129 V HA 0.335 4.409 4.120 -0.077 0.000 0.285 129 V C -0.506 175.681 176.094 0.155 0.000 1.014 129 V CA -0.738 61.680 62.300 0.196 0.000 0.831 129 V CB 1.455 33.367 31.823 0.148 0.000 1.000 129 V HN 0.435 nan 8.190 nan 0.000 0.433 130 V N 6.132 126.081 119.914 0.058 0.000 2.398 130 V HA 0.538 4.612 4.120 -0.077 0.000 0.286 130 V C 0.022 176.100 176.094 -0.027 0.000 1.026 130 V CA -0.677 61.616 62.300 -0.012 0.000 0.868 130 V CB 1.769 33.450 31.823 -0.237 0.000 0.982 130 V HN 0.706 nan 8.190 nan 0.000 0.443 131 V N 2.617 122.541 119.914 0.016 0.000 2.630 131 V HA 0.617 4.691 4.120 -0.077 0.000 0.305 131 V C 0.151 176.260 176.094 0.026 0.000 1.046 131 V CA -1.006 61.304 62.300 0.017 0.000 0.934 131 V CB 1.832 33.675 31.823 0.033 0.000 1.003 131 V HN 0.916 nan 8.190 nan 0.000 0.451 132 N N 3.538 122.249 118.700 0.018 0.000 2.483 132 N HA 0.149 4.843 4.740 -0.077 0.000 0.264 132 N C -0.425 175.119 175.510 0.057 0.000 1.197 132 N CA -0.200 52.866 53.050 0.027 0.000 0.927 132 N CB 1.091 39.588 38.487 0.016 0.000 1.065 132 N HN 0.929 nan 8.380 nan 0.000 0.461 133 R N 1.583 122.124 120.500 0.068 0.000 2.538 133 R HA 0.121 4.415 4.340 -0.077 0.000 0.292 133 R C -1.081 175.259 176.300 0.066 0.000 1.008 133 R CA -0.314 55.834 56.100 0.081 0.000 0.896 133 R CB 0.701 31.068 30.300 0.112 0.000 1.187 133 R HN 0.576 nan 8.270 nan 0.000 0.440 134 D N 2.257 122.689 120.400 0.053 0.000 3.068 134 D HA -0.179 4.415 4.640 -0.077 0.000 0.218 134 D C -0.866 175.456 176.300 0.037 0.000 1.145 134 D CA 1.789 55.814 54.000 0.042 0.000 0.896 134 D CB -0.556 40.272 40.800 0.046 0.000 1.105 134 D HN 0.781 nan 8.370 nan 0.000 0.423 135 K N -1.953 118.468 120.400 0.034 0.000 2.672 135 K HA 0.420 4.694 4.320 -0.077 0.000 0.295 135 K C -0.309 176.305 176.600 0.023 0.000 1.042 135 K CA -0.774 55.530 56.287 0.028 0.000 0.869 135 K CB 0.338 32.855 32.500 0.029 0.000 1.541 135 K HN -0.217 nan 8.250 nan 0.000 0.396 136 N N -0.366 118.344 118.700 0.018 0.000 2.325 136 N HA 0.057 4.751 4.740 -0.077 0.000 0.182 136 N C -0.803 174.713 175.510 0.009 0.000 1.088 136 N CA 0.134 53.193 53.050 0.014 0.000 0.879 136 N CB 1.031 39.525 38.487 0.012 0.000 0.983 136 N HN 0.497 nan 8.380 nan 0.000 0.471 137 S N -0.180 115.524 115.700 0.007 0.000 2.533 137 S HA 0.402 4.826 4.470 -0.077 0.000 0.271 137 S C -2.072 172.522 174.600 -0.010 0.000 1.143 137 S CA -0.673 57.526 58.200 -0.002 0.000 0.891 137 S CB 1.349 64.549 63.200 -0.000 0.000 1.105 137 S HN -0.001 nan 8.310 nan 0.000 0.468 138 Q N 2.980 122.761 119.800 -0.031 0.000 2.325 138 Q HA 0.522 4.816 4.340 -0.077 0.000 0.270 138 Q C -1.313 174.636 176.000 -0.084 0.000 1.020 138 Q CA -0.460 55.303 55.803 -0.066 0.000 0.785 138 Q CB 1.048 29.720 28.738 -0.111 0.000 1.259 138 Q HN 0.690 nan 8.270 nan 0.000 0.452 139 N N 2.343 121.003 118.700 -0.066 0.000 2.472 139 N HA 0.447 5.141 4.740 -0.077 0.000 0.277 139 N C -0.709 174.735 175.510 -0.109 0.000 1.081 139 N CA -0.071 52.946 53.050 -0.055 0.000 0.973 139 N CB 1.546 40.032 38.487 -0.002 0.000 1.105 139 N HN 0.504 nan 8.380 nan 0.000 0.470 140 V N -1.143 118.713 119.914 -0.097 0.000 3.074 140 V HA 0.592 4.666 4.120 -0.077 0.000 0.314 140 V C 0.116 176.227 176.094 0.030 0.000 1.117 140 V CA -1.127 61.129 62.300 -0.075 0.000 1.014 140 V CB 1.805 33.528 31.823 -0.168 0.000 1.057 140 V HN 0.673 nan 8.190 nan 0.000 0.438 141 E N 0.972 121.225 120.200 0.089 0.000 2.392 141 E HA 0.219 4.523 4.350 -0.077 0.000 0.259 141 E C 0.256 176.887 176.600 0.051 0.000 1.108 141 E CA -0.415 56.025 56.400 0.068 0.000 0.916 141 E CB 0.494 30.239 29.700 0.075 0.000 0.989 141 E HN 0.626 nan 8.360 nan 0.000 0.432 142 N N 0.668 119.391 118.700 0.039 0.000 2.443 142 N HA -0.159 4.535 4.740 -0.077 0.000 0.184 142 N C 1.350 176.884 175.510 0.041 0.000 1.037 142 N CA 1.042 54.112 53.050 0.033 0.000 0.896 142 N CB -0.064 38.438 38.487 0.024 0.000 0.959 142 N HN 0.645 nan 8.380 nan 0.000 0.442 143 A N 0.229 123.078 122.820 0.049 0.000 2.167 143 A HA 0.077 4.351 4.320 -0.077 0.000 0.214 143 A C 1.162 178.792 177.584 0.077 0.000 1.151 143 A CA 0.519 52.588 52.037 0.053 0.000 0.735 143 A CB 0.121 19.152 19.000 0.050 0.000 0.802 143 A HN 0.158 nan 8.150 nan 0.000 0.467 144 M N -1.062 118.593 119.600 0.092 0.000 2.753 144 M HA 0.542 4.976 4.480 -0.077 0.000 0.299 144 M C -1.011 175.342 176.300 0.087 0.000 1.219 144 M CA -0.451 54.922 55.300 0.121 0.000 0.900 144 M CB 1.687 34.378 32.600 0.150 0.000 1.628 144 M HN 0.015 nan 8.290 nan 0.000 0.502 145 I N 0.994 121.623 120.570 0.099 0.000 2.406 145 I HA 0.468 4.592 4.170 -0.077 0.000 0.290 145 I C -0.384 175.744 176.117 0.018 0.000 0.999 145 I CA -0.682 60.657 61.300 0.065 0.000 1.124 145 I CB 1.842 39.900 38.000 0.098 0.000 1.289 145 I HN 0.681 nan 8.210 nan 0.000 0.441 146 A N 7.964 130.773 122.820 -0.018 0.000 2.274 146 A HA 0.733 5.007 4.320 -0.077 0.000 0.309 146 A C -0.442 177.126 177.584 -0.026 0.000 1.226 146 A CA -0.338 51.670 52.037 -0.047 0.000 0.853 146 A CB 0.227 19.183 19.000 -0.073 0.000 1.146 146 A HN 0.681 nan 8.150 nan 0.000 0.518 147 I N 2.592 123.148 120.570 -0.022 0.000 2.355 147 I HA 0.189 4.313 4.170 -0.077 0.000 0.288 147 I C 0.231 176.342 176.117 -0.011 0.000 0.999 147 I CA -0.247 61.044 61.300 -0.015 0.000 1.163 147 I CB 1.613 39.605 38.000 -0.013 0.000 1.316 147 I HN 0.681 nan 8.210 nan 0.000 0.454 148 Q N 6.782 126.577 119.800 -0.008 0.000 2.288 148 Q HA 0.461 4.755 4.340 -0.077 0.000 0.258 148 Q C -0.631 175.374 176.000 0.008 0.000 0.957 148 Q CA -0.192 55.609 55.803 -0.002 0.000 0.919 148 Q CB 1.691 30.427 28.738 -0.004 0.000 1.185 148 Q HN 0.611 nan 8.270 nan 0.000 0.408 149 I N 0.279 120.860 120.570 0.017 0.000 2.846 149 I HA 0.643 4.767 4.170 -0.077 0.000 0.307 149 I C -2.531 173.603 176.117 0.028 0.000 1.053 149 I CA -3.210 58.107 61.300 0.029 0.000 1.050 149 I CB 1.731 39.757 38.000 0.044 0.000 1.239 149 I HN 0.326 nan 8.210 nan 0.000 0.439 150 P HA 0.082 nan 4.420 nan 0.000 0.263 150 P C -0.905 176.415 177.300 0.033 0.000 1.195 150 P CA -0.111 63.005 63.100 0.027 0.000 0.762 150 P CB 0.382 32.098 31.700 0.027 0.000 0.799 151 R N 3.269 123.785 120.500 0.027 0.000 2.421 151 R HA 0.254 4.548 4.340 -0.077 0.000 0.305 151 R C -1.211 175.105 176.300 0.027 0.000 1.039 151 R CA 0.029 56.147 56.100 0.030 0.000 1.003 151 R CB 0.097 30.412 30.300 0.024 0.000 0.959 151 R HN 0.242 nan 8.270 nan 0.000 0.427 152 V N 5.081 125.015 119.914 0.033 0.000 2.419 152 V HA 0.109 4.183 4.120 -0.077 0.000 0.287 152 V C -0.955 175.143 176.094 0.007 0.000 1.017 152 V CA -0.790 61.523 62.300 0.021 0.000 0.844 152 V CB 1.674 33.517 31.823 0.033 0.000 1.011 152 V HN 0.764 nan 8.190 nan 0.000 0.429 153 D N 4.994 125.388 120.400 -0.010 0.000 2.845 153 D HA 0.361 4.955 4.640 -0.077 0.000 0.235 153 D C -0.052 176.205 176.300 -0.071 0.000 1.158 153 D CA 0.399 54.386 54.000 -0.022 0.000 0.990 153 D CB 0.142 40.935 40.800 -0.012 0.000 1.094 153 D HN 0.421 nan 8.370 nan 0.000 0.486 154 I N 0.732 121.224 120.570 -0.130 0.000 2.377 154 I HA 0.222 4.346 4.170 -0.077 0.000 0.293 154 I C 0.549 176.411 176.117 -0.425 0.000 0.987 154 I CA -0.569 60.555 61.300 -0.293 0.000 1.185 154 I CB 1.506 39.281 38.000 -0.375 0.000 1.341 154 I HN -0.019 nan 8.210 nan 0.000 0.455 155 S N 2.727 118.221 115.700 -0.344 0.000 2.638 155 S HA 0.405 4.829 4.470 -0.077 0.000 0.302 155 S C 0.566 175.101 174.600 -0.108 0.000 1.096 155 S CA -0.675 57.426 58.200 -0.166 0.000 0.953 155 S CB 1.850 65.040 63.200 -0.016 0.000 1.107 155 S HN 0.505 nan 8.310 nan 0.000 0.503 156 S N 1.183 117.009 115.700 0.209 0.000 2.382 156 S HA -0.093 4.331 4.470 -0.077 0.000 0.228 156 S C 1.827 176.428 174.600 0.001 0.000 1.027 156 S CA 1.905 60.223 58.200 0.197 0.000 0.991 156 S CB -0.871 62.469 63.200 0.233 0.000 0.823 156 S HN 0.870 nan 8.310 nan 0.000 0.469 157 T N 2.730 117.288 114.554 0.007 0.000 2.665 157 T HA -0.180 4.124 4.350 -0.077 0.000 0.268 157 T C 1.769 176.440 174.700 -0.048 0.000 1.035 157 T CA 1.659 63.746 62.100 -0.021 0.000 1.151 157 T CB -0.415 68.459 68.868 0.010 0.000 0.862 157 T HN 0.433 nan 8.240 nan 0.000 0.438 158 M N 0.692 120.261 119.600 -0.052 0.000 2.082 158 M HA -0.138 4.296 4.480 -0.077 0.000 0.258 158 M C 1.781 178.039 176.300 -0.071 0.000 1.069 158 M CA 1.822 57.084 55.300 -0.062 0.000 1.102 158 M CB -0.279 32.270 32.600 -0.085 0.000 1.336 158 M HN 0.101 nan 8.290 nan 0.000 0.404 159 I N 0.647 121.163 120.570 -0.089 0.000 2.142 159 I HA -0.256 3.868 4.170 -0.077 0.000 0.240 159 I C 2.506 178.539 176.117 -0.140 0.000 1.078 159 I CA 1.632 62.878 61.300 -0.089 0.000 1.343 159 I CB -1.677 36.289 38.000 -0.057 0.000 1.046 159 I HN 0.410 nan 8.210 nan 0.000 0.405 160 R N 0.223 120.570 120.500 -0.256 0.000 2.091 160 R HA -0.235 4.059 4.340 -0.077 0.000 0.238 160 R C 2.252 178.503 176.300 -0.083 0.000 1.136 160 R CA 1.508 57.423 56.100 -0.307 0.000 0.959 160 R CB -0.406 29.672 30.300 -0.371 0.000 0.856 160 R HN 0.352 nan 8.270 nan 0.000 0.437 161 Q N 1.088 120.856 119.800 -0.053 0.000 2.050 161 Q HA -0.122 4.172 4.340 -0.077 0.000 0.202 161 Q C 1.957 177.957 176.000 -0.000 0.000 0.980 161 Q CA 1.645 57.443 55.803 -0.009 0.000 0.840 161 Q CB -0.024 28.708 28.738 -0.010 0.000 0.898 161 Q HN 0.181 nan 8.270 nan 0.000 0.424 162 R N -0.842 119.649 120.500 -0.015 0.000 2.083 162 R HA -0.129 4.165 4.340 -0.077 0.000 0.237 162 R C 2.320 178.619 176.300 -0.002 0.000 1.137 162 R CA 1.656 57.751 56.100 -0.008 0.000 0.951 162 R CB -0.677 29.615 30.300 -0.015 0.000 0.851 162 R HN 0.170 nan 8.270 nan 0.000 0.434 163 V N 1.080 120.998 119.914 0.007 0.000 2.287 163 V HA -0.289 3.785 4.120 -0.077 0.000 0.248 163 V C 2.550 178.638 176.094 -0.010 0.000 1.053 163 V CA 2.223 64.536 62.300 0.023 0.000 1.027 163 V CB -0.568 31.313 31.823 0.097 0.000 0.646 163 V HN 0.531 nan 8.190 nan 0.000 0.447 164 S N 1.352 117.056 115.700 0.006 0.000 2.382 164 S HA -0.247 4.177 4.470 -0.077 0.000 0.228 164 S C 1.744 176.292 174.600 -0.087 0.000 1.027 164 S CA 1.588 59.766 58.200 -0.037 0.000 0.991 164 S CB -0.541 62.730 63.200 0.118 0.000 0.823 164 S HN 0.884 nan 8.310 nan 0.000 0.469 165 E N 0.968 121.170 120.200 0.002 0.000 2.476 165 E HA 0.286 4.590 4.350 -0.077 0.000 0.191 165 E C 1.235 177.827 176.600 -0.012 0.000 1.064 165 E CA 0.322 56.735 56.400 0.022 0.000 0.866 165 E CB -0.728 28.999 29.700 0.044 0.000 0.952 165 E HN 0.684 nan 8.360 nan 0.000 0.492 166 G N 1.815 110.589 108.800 -0.042 0.000 2.153 166 G HA2 -0.349 3.565 3.960 -0.077 0.000 0.252 166 G HA3 -0.349 3.565 3.960 -0.077 0.000 0.252 166 G C 0.067 174.957 174.900 -0.017 0.000 0.994 166 G CA 0.590 45.669 45.100 -0.035 0.000 0.698 166 G HN 0.335 nan 8.290 nan 0.000 0.521 167 K N 0.775 121.169 120.400 -0.010 0.000 2.218 167 K HA 0.469 4.743 4.320 -0.077 0.000 0.276 167 K C 0.987 177.584 176.600 -0.005 0.000 1.022 167 K CA 0.130 56.413 56.287 -0.006 0.000 0.946 167 K CB 0.712 33.210 32.500 -0.004 0.000 1.000 167 K HN 0.193 nan 8.250 nan 0.000 0.468 168 S N 2.860 118.558 115.700 -0.004 0.000 2.558 168 S HA 0.030 4.454 4.470 -0.077 0.000 0.288 168 S C 0.851 175.451 174.600 0.000 0.000 1.318 168 S CA -0.362 57.838 58.200 -0.001 0.000 1.056 168 S CB 0.078 63.277 63.200 -0.002 0.000 0.853 168 S HN 0.565 nan 8.310 nan 0.000 0.505 169 I N 1.620 122.194 120.570 0.006 0.000 3.856 169 I HA 0.362 4.486 4.170 -0.077 0.000 0.330 169 I C 0.527 176.651 176.117 0.012 0.000 1.546 169 I CA -0.645 60.660 61.300 0.008 0.000 1.132 169 I CB -0.137 37.875 38.000 0.021 0.000 1.157 169 I HN 0.542 nan 8.210 nan 0.000 0.440 170 Q N 1.851 121.656 119.800 0.009 0.000 2.304 170 Q HA 0.086 4.380 4.340 -0.077 0.000 0.301 170 Q C 1.170 177.175 176.000 0.008 0.000 1.063 170 Q CA 1.458 57.267 55.803 0.010 0.000 0.947 170 Q CB 0.884 29.626 28.738 0.006 0.000 1.201 170 Q HN 0.433 nan 8.270 nan 0.000 0.389 171 V N 1.559 121.480 119.914 0.012 0.000 0.421 171 V HA -0.484 3.590 4.120 -0.077 0.000 0.092 171 V C 1.504 177.608 176.094 0.016 0.000 2.633 171 V CA 2.123 64.430 62.300 0.012 0.000 3.758 171 V CB -1.805 30.022 31.823 0.007 0.000 1.024 171 V HN 0.870 nan 8.190 nan 0.000 1.077 172 L N 0.647 121.875 121.223 0.008 0.000 2.127 172 L HA 0.009 4.303 4.340 -0.077 0.000 0.211 172 L C 1.095 177.990 176.870 0.041 0.000 1.089 172 L CA 1.888 56.728 54.840 0.000 0.000 0.757 172 L CB -0.511 41.532 42.059 -0.028 0.000 0.899 172 L HN 0.715 nan 8.230 nan 0.000 0.434 173 V N -5.038 114.909 119.914 0.055 0.000 2.960 173 V HA 0.609 4.683 4.120 -0.077 0.000 0.315 173 V C -2.602 173.520 176.094 0.046 0.000 1.087 173 V CA -2.526 59.820 62.300 0.077 0.000 0.982 173 V CB 1.366 33.247 31.823 0.096 0.000 1.039 173 V HN -0.216 nan 8.190 nan 0.000 0.437 174 P HA 0.207 nan 4.420 nan 0.000 0.270 174 P C 0.440 177.748 177.300 0.014 0.000 1.223 174 P CA -0.201 62.905 63.100 0.010 0.000 0.785 174 P CB 0.642 32.332 31.700 -0.016 0.000 0.923 175 K N 1.015 121.420 120.400 0.008 0.000 2.103 175 K HA -0.160 4.114 4.320 -0.077 0.000 0.207 175 K C 1.948 178.558 176.600 0.018 0.000 1.048 175 K CA 2.113 58.408 56.287 0.012 0.000 0.930 175 K CB -0.328 32.176 32.500 0.006 0.000 0.716 175 K HN 0.557 nan 8.250 nan 0.000 0.444 176 S N -0.154 115.550 115.700 0.006 0.000 2.368 176 S HA -0.112 4.312 4.470 -0.077 0.000 0.224 176 S C 2.042 176.667 174.600 0.042 0.000 1.029 176 S CA 1.323 59.530 58.200 0.011 0.000 0.988 176 S CB -0.612 62.571 63.200 -0.027 0.000 0.838 176 S HN 0.086 nan 8.310 nan 0.000 0.462 177 V N 2.540 122.470 119.914 0.027 0.000 2.343 177 V HA -0.168 3.906 4.120 -0.077 0.000 0.247 177 V C 2.848 179.014 176.094 0.120 0.000 1.051 177 V CA 2.163 64.505 62.300 0.071 0.000 1.036 177 V CB -0.927 30.919 31.823 0.040 0.000 0.654 177 V HN 0.615 nan 8.190 nan 0.000 0.451 178 E N 0.631 120.879 120.200 0.079 0.000 2.038 178 E HA -0.284 4.020 4.350 -0.077 0.000 0.195 178 E C 2.057 178.692 176.600 0.058 0.000 1.000 178 E CA 1.776 58.216 56.400 0.067 0.000 0.803 178 E CB -0.137 29.589 29.700 0.042 0.000 0.750 178 E HN 0.597 nan 8.360 nan 0.000 0.448 179 N N -0.239 118.494 118.700 0.055 0.000 2.223 179 N HA -0.186 4.508 4.740 -0.077 0.000 0.185 179 N C 1.573 177.116 175.510 0.054 0.000 1.016 179 N CA 1.000 54.074 53.050 0.041 0.000 0.863 179 N CB -0.507 38.004 38.487 0.040 0.000 0.983 179 N HN 0.342 nan 8.380 nan 0.000 0.429 180 Y N 1.465 121.751 120.300 -0.023 0.000 2.184 180 Y HA 0.019 4.552 4.550 -0.029 0.000 0.290 180 Y C 2.203 178.065 175.900 -0.063 0.000 1.129 180 Y CA 1.073 59.153 58.100 -0.035 0.000 1.144 180 Y CB -0.306 38.138 38.460 -0.027 0.000 0.995 180 Y HN -0.076 nan 8.280 nan 0.000 0.513 181 I N 0.452 121.034 120.570 0.020 0.000 2.127 181 I HA -0.375 3.749 4.170 -0.077 0.000 0.241 181 I C 2.490 178.515 176.117 -0.153 0.000 1.075 181 I CA 2.107 63.362 61.300 -0.075 0.000 1.334 181 I CB -0.477 37.579 38.000 0.093 0.000 1.040 181 I HN 0.176 nan 8.210 nan 0.000 0.405 182 K N 1.340 121.689 120.400 -0.085 0.000 2.009 182 K HA -0.154 4.120 4.320 -0.077 0.000 0.210 182 K C 2.077 178.595 176.600 -0.137 0.000 1.049 182 K CA 1.904 58.138 56.287 -0.088 0.000 0.929 182 K CB -0.629 31.845 32.500 -0.045 0.000 0.714 182 K HN 0.304 nan 8.250 nan 0.000 0.440 183 G N 0.164 108.867 108.800 -0.161 0.000 2.443 183 G HA2 -0.171 3.743 3.960 -0.077 0.000 0.219 183 G HA3 -0.171 3.743 3.960 -0.077 0.000 0.219 183 G C 1.120 175.870 174.900 -0.251 0.000 1.131 183 G CA 0.522 45.515 45.100 -0.177 0.000 0.775 183 G HN 0.344 nan 8.290 nan 0.000 0.547 184 E N -0.085 119.877 120.200 -0.397 0.000 2.474 184 E HA 0.153 4.457 4.350 -0.077 0.000 0.195 184 E C 1.728 178.117 176.600 -0.352 0.000 1.039 184 E CA 0.475 56.609 56.400 -0.442 0.000 0.881 184 E CB 0.215 29.444 29.700 -0.785 0.000 0.970 184 E HN 0.365 nan 8.360 nan 0.000 0.486 185 G N 2.084 110.716 108.800 -0.280 0.000 2.198 185 G HA2 -0.293 3.621 3.960 -0.077 0.000 0.260 185 G HA3 -0.293 3.621 3.960 -0.077 0.000 0.260 185 G C 0.292 175.037 174.900 -0.258 0.000 1.025 185 G CA 0.283 45.256 45.100 -0.211 0.000 0.769 185 G HN 0.203 nan 8.290 nan 0.000 0.507 186 L N -1.164 119.832 121.223 -0.379 0.000 2.456 186 L HA 0.336 4.630 4.340 -0.077 0.000 0.272 186 L C 1.621 178.262 176.870 -0.383 0.000 1.189 186 L CA -0.283 54.201 54.840 -0.593 0.000 0.846 186 L CB 0.106 41.610 42.059 -0.925 0.000 1.111 186 L HN 0.379 nan 8.230 nan 0.000 0.475 187 Y N -0.722 119.542 120.300 -0.060 0.000 4.881 187 Y HA -0.269 4.248 4.550 -0.056 0.000 0.241 187 Y C 0.641 176.521 175.900 -0.034 0.000 0.985 187 Y CA 0.345 58.432 58.100 -0.022 0.000 1.976 187 Y CB -2.326 36.129 38.460 -0.009 0.000 1.528 187 Y HN 0.587 nan 8.280 nan 0.000 0.581 188 E N 1.254 121.463 120.200 0.015 0.000 2.343 188 E HA 0.273 4.577 4.350 -0.077 0.000 0.269 188 E C 0.733 177.336 176.600 0.004 0.000 1.047 188 E CA -0.079 56.286 56.400 -0.058 0.000 0.874 188 E CB 0.565 30.209 29.700 -0.094 0.000 1.033 188 E HN 0.565 nan 8.360 nan 0.000 0.409 189 H N 0.000 119.084 119.070 0.023 0.000 2.539 189 H HA 0.000 4.513 4.556 -0.073 0.000 0.296 189 H CA 0.000 56.061 56.048 0.022 0.000 1.023 189 H CB 0.000 29.777 29.762 0.025 0.000 1.292 189 H HN 0.000 nan 8.280 nan 0.000 0.496