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 3ks2_1_L DATA FIRST_RESID 18 DATA SEQUENCE AINSGATLKD INAIPDDMMD DIYSYAYDFY NKGRIEEAEV FFRFLCIYDF DATA SEQUENCE YNVDYIMGLA AIYQIKEQFQ QAADLYAVAF ALGKNDYTPV FHTGQCQLRL DATA SEQUENCE KAPLKAKECF ELVIQHSNDE KLKIKAQSYL DAIQDIK 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.585 177.584 0.001 0.000 1.274 18 A CA 0.000 52.037 52.037 0.001 0.000 0.836 18 A CB 0.000 19.000 19.000 0.001 0.000 0.831 19 I N -0.658 119.913 120.570 0.001 0.000 4.519 19 I HA -0.416 3.753 4.170 -0.001 0.000 0.056 19 I C 0.541 176.659 176.117 0.002 0.000 0.610 19 I CA 2.890 64.191 61.300 0.002 0.000 0.951 19 I CB -1.608 36.393 38.000 0.001 0.000 0.858 19 I HN 1.756 nan 8.210 nan 0.000 0.164 20 N N -0.364 118.338 118.700 0.002 0.000 5.925 20 N HA -0.264 4.475 4.740 -0.001 0.000 0.361 20 N C 0.365 175.877 175.510 0.004 0.000 0.922 20 N CA 1.886 54.937 53.050 0.003 0.000 1.177 20 N CB -1.158 37.330 38.487 0.003 0.000 0.806 20 N HN 0.476 nan 8.380 nan 0.000 0.456 21 S N -1.081 114.622 115.700 0.004 0.000 2.931 21 S HA 0.602 5.071 4.470 -0.001 0.000 0.251 21 S C 0.707 175.311 174.600 0.006 0.000 1.078 21 S CA 1.621 59.825 58.200 0.006 0.000 0.835 21 S CB -0.336 62.868 63.200 0.007 0.000 0.798 21 S HN 1.631 nan 8.310 nan 0.000 0.495 22 G N 0.892 109.696 108.800 0.006 0.000 2.331 22 G HA2 0.268 4.228 3.960 -0.001 0.000 0.479 22 G HA3 0.268 4.228 3.960 -0.001 0.000 0.479 22 G C -0.646 174.258 174.900 0.006 0.000 1.262 22 G CA -0.447 44.656 45.100 0.005 0.000 1.029 22 G HN 0.837 nan 8.290 nan 0.000 0.487 23 A N 0.891 123.714 122.820 0.005 0.000 2.666 23 A HA 0.695 5.014 4.320 -0.001 0.000 0.301 23 A C 0.895 178.483 177.584 0.007 0.000 1.470 23 A CA 1.566 53.606 52.037 0.006 0.000 1.159 23 A CB -1.143 17.860 19.000 0.005 0.000 1.116 23 A HN 2.191 nan 8.150 nan 0.000 0.548 24 T N -1.017 113.542 114.554 0.008 0.000 2.754 24 T HA 0.739 5.089 4.350 -0.001 0.000 0.296 24 T C -0.456 174.250 174.700 0.011 0.000 1.205 24 T CA -0.200 61.906 62.100 0.009 0.000 1.009 24 T CB 1.341 70.215 68.868 0.010 0.000 1.368 24 T HN 1.596 nan 8.240 nan 0.000 0.509 25 L N -1.927 119.304 121.223 0.013 0.000 4.366 25 L HA 0.274 4.614 4.340 -0.001 0.000 0.358 25 L C -0.625 176.255 176.870 0.017 0.000 1.070 25 L CA -0.985 53.864 54.840 0.015 0.000 1.307 25 L CB -1.467 40.600 42.059 0.013 0.000 1.648 25 L HN 0.939 nan 8.230 nan 0.000 0.636 26 K N 2.252 122.664 120.400 0.020 0.000 4.868 26 K HA -0.143 4.177 4.320 -0.001 0.000 0.314 26 K C 0.509 177.124 176.600 0.025 0.000 0.932 26 K CA 1.642 57.942 56.287 0.021 0.000 0.998 26 K CB -0.295 32.215 32.500 0.017 0.000 1.704 26 K HN 0.950 nan 8.250 nan 0.000 0.426 27 D N 0.913 121.333 120.400 0.032 0.000 2.278 27 D HA -0.011 4.628 4.640 -0.001 0.000 0.240 27 D C 1.007 177.328 176.300 0.035 0.000 1.347 27 D CA 0.042 54.063 54.000 0.035 0.000 0.945 27 D CB 0.374 41.201 40.800 0.046 0.000 1.175 27 D HN 0.308 nan 8.370 nan 0.000 0.519 28 I N -1.521 119.071 120.570 0.036 0.000 5.757 28 I HA -0.248 3.922 4.170 -0.001 0.000 0.126 28 I C 0.883 177.029 176.117 0.048 0.000 1.816 28 I CA -0.050 61.270 61.300 0.033 0.000 2.037 28 I CB -2.379 35.636 38.000 0.024 0.000 3.387 28 I HN 0.347 nan 8.210 nan 0.000 0.169 29 N N 1.380 120.124 118.700 0.073 0.000 2.364 29 N HA 0.074 4.813 4.740 -0.001 0.000 0.183 29 N C 1.226 176.777 175.510 0.068 0.000 1.022 29 N CA 1.094 54.220 53.050 0.126 0.000 0.883 29 N CB 0.032 38.634 38.487 0.192 0.000 0.965 29 N HN 0.747 nan 8.380 nan 0.000 0.438 30 A N 1.136 123.965 122.820 0.014 0.000 2.591 30 A HA 0.017 4.336 4.320 -0.001 0.000 0.244 30 A C 0.343 177.861 177.584 -0.108 0.000 1.031 30 A CA 0.416 52.411 52.037 -0.070 0.000 0.767 30 A CB -0.329 18.651 19.000 -0.032 0.000 0.942 30 A HN 0.230 nan 8.150 nan 0.000 0.514 31 I N 4.408 124.839 120.570 -0.232 0.000 2.354 31 I HA 0.257 4.426 4.170 -0.001 0.000 0.292 31 I C -1.950 174.102 176.117 -0.109 0.000 0.989 31 I CA -2.022 59.179 61.300 -0.166 0.000 1.188 31 I CB 1.406 39.258 38.000 -0.247 0.000 1.342 31 I HN 0.463 nan 8.210 nan 0.000 0.457 32 P HA 0.000 nan 4.420 nan 0.000 0.267 32 P C -0.018 177.264 177.300 -0.030 0.000 1.201 32 P CA 0.024 63.104 63.100 -0.032 0.000 0.775 32 P CB 0.729 32.420 31.700 -0.014 0.000 0.854 33 D N 0.524 120.912 120.400 -0.020 0.000 2.149 33 D HA -0.146 4.493 4.640 -0.001 0.000 0.201 33 D C 1.368 177.668 176.300 0.001 0.000 0.972 33 D CA 1.141 55.136 54.000 -0.008 0.000 0.835 33 D CB -0.427 40.370 40.800 -0.006 0.000 0.966 33 D HN 0.569 nan 8.370 nan 0.000 0.476 34 D N 0.136 120.535 120.400 -0.003 0.000 2.309 34 D HA -0.183 4.457 4.640 -0.001 0.000 0.212 34 D C 1.877 178.177 176.300 0.000 0.000 0.968 34 D CA 0.530 54.529 54.000 -0.002 0.000 0.882 34 D CB -0.211 40.587 40.800 -0.004 0.000 0.918 34 D HN 0.275 nan 8.370 nan 0.000 0.503 35 M N -0.807 118.796 119.600 0.005 0.000 2.447 35 M HA 0.065 4.545 4.480 -0.001 0.000 0.266 35 M C 2.123 178.438 176.300 0.025 0.000 1.120 35 M CA 0.196 55.505 55.300 0.015 0.000 1.166 35 M CB 0.103 32.714 32.600 0.017 0.000 1.349 35 M HN -0.091 nan 8.290 nan 0.000 0.463 36 M N 1.160 120.774 119.600 0.023 0.000 2.108 36 M HA -0.222 4.257 4.480 -0.001 0.000 0.261 36 M C 1.063 177.407 176.300 0.073 0.000 1.066 36 M CA 1.997 57.325 55.300 0.046 0.000 1.107 36 M CB -0.339 32.286 32.600 0.040 0.000 1.356 36 M HN 0.214 nan 8.290 nan 0.000 0.406 37 D N 0.029 120.467 120.400 0.063 0.000 2.117 37 D HA -0.146 4.494 4.640 -0.001 0.000 0.198 37 D C 1.627 177.942 176.300 0.025 0.000 0.982 37 D CA 1.326 55.374 54.000 0.079 0.000 0.828 37 D CB -0.559 40.265 40.800 0.040 0.000 0.967 37 D HN 0.370 nan 8.370 nan 0.000 0.464 38 D N 0.308 120.683 120.400 -0.041 0.000 2.182 38 D HA -0.089 4.550 4.640 -0.001 0.000 0.201 38 D C 2.215 178.391 176.300 -0.207 0.000 0.986 38 D CA 0.349 54.250 54.000 -0.164 0.000 0.847 38 D CB -0.138 40.609 40.800 -0.088 0.000 0.942 38 D HN 0.289 nan 8.370 nan 0.000 0.467 39 I N -0.219 120.314 120.570 -0.062 0.000 2.252 39 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 39 I C 2.242 178.216 176.117 -0.238 0.000 1.102 39 I CA 0.730 61.952 61.300 -0.130 0.000 1.385 39 I CB -0.261 37.712 38.000 -0.046 0.000 1.064 39 I HN -0.001 nan 8.210 nan 0.000 0.414 40 Y N 1.914 122.079 120.300 -0.226 0.000 2.128 40 Y HA -0.302 4.248 4.550 -0.001 0.000 0.284 40 Y C 2.844 178.608 175.900 -0.226 0.000 1.154 40 Y CA 1.697 59.679 58.100 -0.197 0.000 1.149 40 Y CB -0.503 37.968 38.460 0.019 0.000 0.976 40 Y HN 0.052 nan 8.280 nan 0.000 0.505 41 S N -0.419 115.126 115.700 -0.257 0.000 2.365 41 S HA -0.272 4.198 4.470 -0.001 0.000 0.225 41 S C 1.814 176.188 174.600 -0.377 0.000 1.039 41 S CA 1.909 59.905 58.200 -0.340 0.000 1.033 41 S CB -0.853 62.126 63.200 -0.368 0.000 0.887 41 S HN 0.647 nan 8.310 nan 0.000 0.447 42 Y N 1.502 121.535 120.300 -0.445 0.000 2.181 42 Y HA -0.134 4.416 4.550 -0.001 0.000 0.288 42 Y C 2.713 178.191 175.900 -0.704 0.000 1.146 42 Y CA 0.624 58.323 58.100 -0.669 0.000 1.164 42 Y CB -0.582 37.113 38.460 -1.275 0.000 0.982 42 Y HN 0.279 nan 8.280 nan 0.000 0.515 43 A N -0.336 122.115 122.820 -0.615 0.000 1.908 43 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 43 A C 1.947 179.438 177.584 -0.154 0.000 1.181 43 A CA 1.729 53.441 52.037 -0.542 0.000 0.627 43 A CB -1.213 17.076 19.000 -1.184 0.000 0.818 43 A HN 0.516 nan 8.150 nan 0.000 0.445 44 Y N 0.695 120.804 120.300 -0.317 0.000 2.114 44 Y HA -0.181 4.369 4.550 -0.001 0.000 0.284 44 Y C 2.226 178.216 175.900 0.150 0.000 1.143 44 Y CA 1.575 59.650 58.100 -0.042 0.000 1.135 44 Y CB -0.630 37.701 38.460 -0.216 0.000 0.980 44 Y HN 0.363 nan 8.280 nan 0.000 0.499 45 D N -0.618 119.918 120.400 0.227 0.000 2.133 45 D HA -0.242 4.397 4.640 -0.001 0.000 0.192 45 D C 2.240 178.771 176.300 0.385 0.000 1.001 45 D CA 1.689 55.849 54.000 0.267 0.000 0.844 45 D CB -0.686 40.315 40.800 0.335 0.000 0.944 45 D HN 0.389 nan 8.370 nan 0.000 0.447 46 F N -1.082 118.953 119.950 0.142 0.000 2.407 46 F HA -0.101 4.426 4.527 -0.001 0.000 0.299 46 F C 2.195 178.103 175.800 0.180 0.000 1.097 46 F CA 0.066 58.163 58.000 0.162 0.000 1.422 46 F CB -0.099 39.043 39.000 0.236 0.000 1.067 46 F HN 0.030 nan 8.300 nan 0.000 0.539 47 Y N 1.330 121.792 120.300 0.269 0.000 2.114 47 Y HA -0.249 4.301 4.550 -0.001 0.000 0.284 47 Y C 2.358 178.285 175.900 0.044 0.000 1.119 47 Y CA 1.401 59.601 58.100 0.166 0.000 1.108 47 Y CB -0.389 38.196 38.460 0.208 0.000 0.995 47 Y HN -0.127 nan 8.280 nan 0.000 0.491 48 N N 0.962 119.587 118.700 -0.124 0.000 2.018 48 N HA -0.218 4.521 4.740 -0.001 0.000 0.196 48 N C 1.255 176.672 175.510 -0.155 0.000 1.043 48 N CA 1.905 54.812 53.050 -0.238 0.000 0.856 48 N CB -0.591 37.789 38.487 -0.178 0.000 1.042 48 N HN 0.324 nan 8.380 nan 0.000 0.423 49 K N 0.456 120.816 120.400 -0.067 0.000 2.665 49 K HA 0.051 4.370 4.320 -0.001 0.000 0.196 49 K C 1.045 177.595 176.600 -0.084 0.000 1.021 49 K CA 0.438 56.682 56.287 -0.071 0.000 1.066 49 K CB -0.439 32.019 32.500 -0.071 0.000 0.849 49 K HN 0.397 nan 8.250 nan 0.000 0.500 50 G N 1.302 110.045 108.800 -0.095 0.000 2.245 50 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.264 50 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.264 50 G C 0.145 175.025 174.900 -0.035 0.000 0.985 50 G CA 0.065 45.115 45.100 -0.083 0.000 0.625 50 G HN 0.401 nan 8.290 nan 0.000 0.536 51 R N 0.820 121.307 120.500 -0.021 0.000 2.612 51 R HA 0.343 4.682 4.340 -0.001 0.000 0.273 51 R C 1.437 177.802 176.300 0.108 0.000 1.376 51 R CA -0.624 55.475 56.100 -0.002 0.000 1.171 51 R CB 0.071 30.304 30.300 -0.111 0.000 1.151 51 R HN 0.214 nan 8.270 nan 0.000 0.560 52 I N 1.793 122.420 120.570 0.094 0.000 2.110 52 I HA -0.226 3.943 4.170 -0.001 0.000 0.236 52 I C 1.788 177.977 176.117 0.120 0.000 1.068 52 I CA 1.565 62.951 61.300 0.144 0.000 1.333 52 I CB -0.596 37.462 38.000 0.097 0.000 1.054 52 I HN 0.519 nan 8.210 nan 0.000 0.402 53 E N 0.536 120.770 120.200 0.057 0.000 2.209 53 E HA -0.239 4.111 4.350 -0.001 0.000 0.196 53 E C 1.905 178.516 176.600 0.019 0.000 0.993 53 E CA 1.181 57.593 56.400 0.020 0.000 0.819 53 E CB -0.105 29.594 29.700 -0.001 0.000 0.745 53 E HN 0.595 nan 8.360 nan 0.000 0.477 54 E N 0.511 120.754 120.200 0.072 0.000 2.158 54 E HA -0.072 4.277 4.350 -0.001 0.000 0.191 54 E C 2.000 178.639 176.600 0.064 0.000 0.982 54 E CA 0.787 57.236 56.400 0.082 0.000 0.823 54 E CB -0.011 29.846 29.700 0.261 0.000 0.766 54 E HN 0.230 nan 8.360 nan 0.000 0.468 55 A N 1.545 124.509 122.820 0.240 0.000 2.067 55 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 55 A C 2.019 179.723 177.584 0.199 0.000 1.156 55 A CA 0.976 53.175 52.037 0.269 0.000 0.683 55 A CB -0.304 18.964 19.000 0.445 0.000 0.808 55 A HN 0.248 nan 8.150 nan 0.000 0.455 56 E N 0.131 120.404 120.200 0.121 0.000 2.268 56 E HA -0.101 4.248 4.350 -0.001 0.000 0.195 56 E C 1.464 178.084 176.600 0.033 0.000 0.995 56 E CA 1.259 57.696 56.400 0.061 0.000 0.836 56 E CB -0.054 29.607 29.700 -0.066 0.000 0.763 56 E HN 0.361 nan 8.360 nan 0.000 0.491 57 V N 0.347 120.221 119.914 -0.068 0.000 2.273 57 V HA -0.175 3.944 4.120 -0.001 0.000 0.242 57 V C 1.938 177.995 176.094 -0.061 0.000 1.035 57 V CA 1.408 63.633 62.300 -0.125 0.000 1.013 57 V CB -0.746 30.899 31.823 -0.297 0.000 0.652 57 V HN 0.243 nan 8.190 nan 0.000 0.452 58 F N 0.110 119.988 119.950 -0.119 0.000 2.115 58 F HA -0.213 4.314 4.527 -0.001 0.000 0.300 58 F C 2.154 177.886 175.800 -0.114 0.000 1.092 58 F CA 1.611 59.483 58.000 -0.214 0.000 1.245 58 F CB -1.155 37.583 39.000 -0.436 0.000 0.995 58 F HN 0.076 nan 8.300 nan 0.000 0.481 59 F N -0.564 119.499 119.950 0.188 0.000 2.074 59 F HA -0.109 4.417 4.527 -0.001 0.000 0.293 59 F C 2.647 178.506 175.800 0.098 0.000 1.116 59 F CA 1.187 59.256 58.000 0.115 0.000 1.212 59 F CB -0.575 38.458 39.000 0.056 0.000 0.998 59 F HN -0.276 nan 8.300 nan 0.000 0.471 60 R N -0.150 120.511 120.500 0.268 0.000 2.211 60 R HA -0.239 4.100 4.340 -0.001 0.000 0.240 60 R C 2.138 178.533 176.300 0.159 0.000 1.144 60 R CA 1.438 57.649 56.100 0.185 0.000 0.992 60 R CB -0.540 29.837 30.300 0.129 0.000 0.869 60 R HN 0.341 nan 8.270 nan 0.000 0.462 61 F N 0.645 120.617 119.950 0.037 0.000 2.098 61 F HA -0.085 4.441 4.527 -0.001 0.000 0.294 61 F C 1.853 177.661 175.800 0.014 0.000 1.107 61 F CA 1.218 59.219 58.000 0.001 0.000 1.234 61 F CB -0.277 38.746 39.000 0.039 0.000 1.002 61 F HN -0.079 nan 8.300 nan 0.000 0.472 62 L N -0.533 120.773 121.223 0.139 0.000 2.079 62 L HA -0.305 4.035 4.340 -0.001 0.000 0.210 62 L C 2.508 179.337 176.870 -0.069 0.000 1.081 62 L CA 1.251 56.009 54.840 -0.136 0.000 0.752 62 L CB -0.866 40.889 42.059 -0.507 0.000 0.896 62 L HN 0.329 nan 8.230 nan 0.000 0.433 63 C N -0.559 118.776 119.300 0.058 0.000 2.457 63 C HA -0.058 4.402 4.460 -0.001 0.000 0.278 63 C C 2.685 177.757 174.990 0.137 0.000 1.309 63 C CA 0.010 59.113 59.018 0.142 0.000 1.735 63 C CB -0.525 27.320 27.740 0.175 0.000 1.992 63 C HN 0.428 nan 8.230 nan 0.000 0.493 64 I N -0.283 120.269 120.570 -0.030 0.000 2.208 64 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 64 I C 2.374 178.354 176.117 -0.228 0.000 1.097 64 I CA 1.895 63.085 61.300 -0.183 0.000 1.363 64 I CB -0.446 37.340 38.000 -0.357 0.000 1.051 64 I HN 0.312 nan 8.210 nan 0.000 0.413 65 Y N 0.562 120.740 120.300 -0.203 0.000 2.144 65 Y HA -0.143 4.406 4.550 -0.001 0.000 0.272 65 Y C 1.442 177.338 175.900 -0.006 0.000 1.092 65 Y CA 1.025 59.037 58.100 -0.147 0.000 1.080 65 Y CB -0.464 37.863 38.460 -0.221 0.000 1.003 65 Y HN 0.021 nan 8.280 nan 0.000 0.477 66 D N -0.269 120.289 120.400 0.264 0.000 2.518 66 D HA 0.033 4.672 4.640 -0.001 0.000 0.230 66 D C 0.375 176.812 176.300 0.228 0.000 1.138 66 D CA -0.236 53.920 54.000 0.260 0.000 0.964 66 D CB -0.467 40.527 40.800 0.324 0.000 1.011 66 D HN 0.126 nan 8.370 nan 0.000 0.517 67 F N 2.177 122.073 119.950 -0.090 0.000 2.558 67 F HA 0.024 4.550 4.527 -0.001 0.000 0.298 67 F C 0.472 176.069 175.800 -0.337 0.000 1.119 67 F CA 0.690 58.535 58.000 -0.258 0.000 1.451 67 F CB 0.081 38.800 39.000 -0.469 0.000 1.091 67 F HN 0.299 nan 8.300 nan 0.000 0.563 68 Y N -0.129 120.249 120.300 0.129 0.000 2.676 68 Y HA 0.164 4.714 4.550 0.000 0.000 0.331 68 Y C 0.382 176.230 175.900 -0.088 0.000 1.128 68 Y CA -0.614 57.498 58.100 0.021 0.000 1.360 68 Y CB -0.678 37.829 38.460 0.078 0.000 1.176 68 Y HN -0.092 nan 8.280 nan 0.000 0.518 69 N N 0.583 119.230 118.700 -0.088 0.000 2.457 69 N HA 0.101 4.840 4.740 -0.001 0.000 0.250 69 N C 0.888 176.245 175.510 -0.255 0.000 0.982 69 N CA 0.071 52.974 53.050 -0.245 0.000 0.941 69 N CB 1.539 39.688 38.487 -0.563 0.000 1.120 69 N HN 0.073 nan 8.380 nan 0.000 0.505 70 V N 2.943 122.743 119.914 -0.191 0.000 2.324 70 V HA -0.240 3.879 4.120 -0.001 0.000 0.250 70 V C 1.635 177.648 176.094 -0.136 0.000 1.060 70 V CA 1.623 63.846 62.300 -0.129 0.000 1.042 70 V CB -0.301 31.479 31.823 -0.072 0.000 0.650 70 V HN 0.618 nan 8.190 nan 0.000 0.450 71 D N -0.889 119.370 120.400 -0.236 0.000 2.117 71 D HA -0.173 4.467 4.640 -0.001 0.000 0.197 71 D C 2.121 178.420 176.300 -0.001 0.000 0.987 71 D CA 1.714 55.599 54.000 -0.191 0.000 0.829 71 D CB -0.221 40.317 40.800 -0.437 0.000 0.961 71 D HN 0.640 nan 8.370 nan 0.000 0.460 72 Y N 0.472 120.736 120.300 -0.060 0.000 2.220 72 Y HA -0.077 4.472 4.550 -0.000 0.000 0.291 72 Y C 2.604 178.464 175.900 -0.067 0.000 1.129 72 Y CA -0.174 57.967 58.100 0.068 0.000 1.161 72 Y CB 0.051 38.542 38.460 0.052 0.000 0.997 72 Y HN -0.089 nan 8.280 nan 0.000 0.522 73 I N -0.244 120.297 120.570 -0.049 0.000 2.226 73 I HA -0.292 3.878 4.170 -0.001 0.000 0.245 73 I C 2.219 178.229 176.117 -0.179 0.000 1.100 73 I CA 1.409 62.598 61.300 -0.184 0.000 1.374 73 I CB -0.754 37.081 38.000 -0.275 0.000 1.057 73 I HN 0.375 nan 8.210 nan 0.000 0.413 74 M N 0.680 120.218 119.600 -0.103 0.000 2.117 74 M HA -0.116 4.363 4.480 -0.001 0.000 0.262 74 M C 2.416 178.579 176.300 -0.229 0.000 1.065 74 M CA 1.742 57.005 55.300 -0.062 0.000 1.114 74 M CB -1.785 30.857 32.600 0.071 0.000 1.361 74 M HN 0.280 nan 8.290 nan 0.000 0.408 75 G N 0.547 109.133 108.800 -0.355 0.000 2.480 75 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.216 75 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.216 75 G C 1.498 175.705 174.900 -1.156 0.000 1.200 75 G CA 0.827 45.292 45.100 -1.057 0.000 0.782 75 G HN 0.365 nan 8.290 nan 0.000 0.554 76 L N 1.604 122.372 121.223 -0.758 0.000 2.012 76 L HA 0.027 4.367 4.340 -0.001 0.000 0.210 76 L C 3.145 179.868 176.870 -0.244 0.000 1.073 76 L CA 2.264 56.882 54.840 -0.370 0.000 0.748 76 L CB -1.059 40.974 42.059 -0.043 0.000 0.891 76 L HN 0.287 nan 8.230 nan 0.000 0.431 77 A N -0.774 121.875 122.820 -0.286 0.000 1.933 77 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 77 A C 2.418 179.807 177.584 -0.324 0.000 1.175 77 A CA 1.801 53.605 52.037 -0.390 0.000 0.628 77 A CB -1.091 17.319 19.000 -0.983 0.000 0.814 77 A HN 0.559 nan 8.150 nan 0.000 0.444 78 A N -0.462 122.178 122.820 -0.302 0.000 2.019 78 A HA -0.032 4.287 4.320 -0.001 0.000 0.219 78 A C 2.063 179.587 177.584 -0.100 0.000 1.164 78 A CA 1.447 53.398 52.037 -0.143 0.000 0.644 78 A CB -0.479 18.389 19.000 -0.220 0.000 0.805 78 A HN 0.530 nan 8.150 nan 0.000 0.449 79 I N -2.481 117.959 120.570 -0.215 0.000 2.339 79 I HA -0.165 4.004 4.170 -0.001 0.000 0.245 79 I C 2.115 178.136 176.117 -0.159 0.000 1.096 79 I CA 0.976 62.182 61.300 -0.156 0.000 1.408 79 I CB -0.367 37.492 38.000 -0.235 0.000 1.092 79 I HN 0.385 nan 8.210 nan 0.000 0.423 80 Y N 0.827 121.066 120.300 -0.103 0.000 2.403 80 Y HA -0.273 4.276 4.550 -0.001 0.000 0.291 80 Y C 2.727 178.534 175.900 -0.155 0.000 1.143 80 Y CA 1.205 59.234 58.100 -0.118 0.000 1.257 80 Y CB -0.170 38.215 38.460 -0.124 0.000 0.984 80 Y HN 0.271 nan 8.280 nan 0.000 0.550 81 Q N 0.259 120.092 119.800 0.054 0.000 2.163 81 Q HA -0.105 4.234 4.340 -0.001 0.000 0.198 81 Q C 2.034 178.054 176.000 0.033 0.000 0.954 81 Q CA 1.062 56.913 55.803 0.080 0.000 0.851 81 Q CB -0.007 28.885 28.738 0.256 0.000 0.928 81 Q HN 0.543 nan 8.270 nan 0.000 0.459 82 I N 0.587 121.195 120.570 0.063 0.000 2.315 82 I HA -0.226 3.943 4.170 -0.001 0.000 0.248 82 I C 1.788 177.896 176.117 -0.015 0.000 1.117 82 I CA 1.045 62.388 61.300 0.071 0.000 1.404 82 I CB -0.202 37.871 38.000 0.121 0.000 1.071 82 I HN 0.044 nan 8.210 nan 0.000 0.419 83 K N 1.125 121.488 120.400 -0.060 0.000 2.574 83 K HA -0.058 4.261 4.320 -0.001 0.000 0.193 83 K C 0.033 176.525 176.600 -0.179 0.000 1.035 83 K CA 0.385 56.622 56.287 -0.083 0.000 0.982 83 K CB -0.063 32.395 32.500 -0.069 0.000 0.795 83 K HN 0.285 nan 8.250 nan 0.000 0.491 84 E N 0.001 119.969 120.200 -0.386 0.000 2.791 84 E HA -0.244 4.105 4.350 -0.001 0.000 0.271 84 E C -0.799 175.288 176.600 -0.855 0.000 1.044 84 E CA 0.505 56.390 56.400 -0.859 0.000 0.814 84 E CB -1.381 28.138 29.700 -0.302 0.000 1.400 84 E HN 0.470 nan 8.360 nan 0.000 0.423 85 Q N -0.327 119.155 119.800 -0.530 0.000 3.008 85 Q HA 0.249 4.588 4.340 -0.001 0.000 0.307 85 Q C 0.579 176.465 176.000 -0.190 0.000 1.273 85 Q CA -0.336 55.325 55.803 -0.237 0.000 1.091 85 Q CB -0.005 28.728 28.738 -0.008 0.000 1.393 85 Q HN 0.250 nan 8.270 nan 0.000 0.521 86 F N 0.207 120.195 119.950 0.063 0.000 2.186 86 F HA -0.247 4.279 4.527 -0.001 0.000 0.299 86 F C 2.479 178.298 175.800 0.031 0.000 1.090 86 F CA 0.832 58.869 58.000 0.062 0.000 1.307 86 F CB 0.131 39.167 39.000 0.061 0.000 1.019 86 F HN 0.383 nan 8.300 nan 0.000 0.489 87 Q N 1.026 120.929 119.800 0.172 0.000 2.077 87 Q HA -0.244 4.096 4.340 -0.001 0.000 0.206 87 Q C 2.032 178.033 176.000 0.002 0.000 0.989 87 Q CA 1.988 57.839 55.803 0.079 0.000 0.853 87 Q CB -0.495 28.270 28.738 0.044 0.000 0.907 87 Q HN 0.484 nan 8.270 nan 0.000 0.418 88 Q N -0.766 118.980 119.800 -0.090 0.000 2.084 88 Q HA -0.104 4.236 4.340 -0.001 0.000 0.202 88 Q C 2.091 177.959 176.000 -0.220 0.000 0.978 88 Q CA 1.347 57.000 55.803 -0.249 0.000 0.844 88 Q CB -0.338 28.066 28.738 -0.558 0.000 0.898 88 Q HN 0.498 nan 8.270 nan 0.000 0.426 89 A N 1.410 124.167 122.820 -0.106 0.000 1.940 89 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 89 A C 2.333 179.890 177.584 -0.045 0.000 1.176 89 A CA 1.724 53.718 52.037 -0.072 0.000 0.631 89 A CB -0.729 18.325 19.000 0.090 0.000 0.814 89 A HN 0.403 nan 8.150 nan 0.000 0.446 90 A N -0.007 122.885 122.820 0.119 0.000 1.930 90 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 90 A C 1.692 179.349 177.584 0.121 0.000 1.175 90 A CA 1.680 53.836 52.037 0.199 0.000 0.627 90 A CB -0.468 18.623 19.000 0.152 0.000 0.815 90 A HN 0.484 nan 8.150 nan 0.000 0.443 91 D N -0.007 120.415 120.400 0.038 0.000 2.219 91 D HA -0.072 4.567 4.640 -0.001 0.000 0.205 91 D C 1.887 178.208 176.300 0.035 0.000 0.970 91 D CA 0.717 54.736 54.000 0.033 0.000 0.851 91 D CB -0.211 40.587 40.800 -0.003 0.000 0.943 91 D HN 0.443 nan 8.370 nan 0.000 0.488 92 L N -0.269 120.934 121.223 -0.034 0.000 2.072 92 L HA -0.161 4.178 4.340 -0.001 0.000 0.205 92 L C 2.345 179.197 176.870 -0.031 0.000 1.079 92 L CA 0.784 55.580 54.840 -0.073 0.000 0.752 92 L CB -0.301 41.646 42.059 -0.187 0.000 0.906 92 L HN -0.011 nan 8.230 nan 0.000 0.436 93 Y N 0.002 120.328 120.300 0.044 0.000 2.256 93 Y HA -0.259 4.290 4.550 -0.001 0.000 0.288 93 Y C 2.598 178.553 175.900 0.093 0.000 1.155 93 Y CA 0.817 58.955 58.100 0.063 0.000 1.203 93 Y CB -1.009 37.490 38.460 0.064 0.000 0.980 93 Y HN 0.164 nan 8.280 nan 0.000 0.530 94 A N -0.380 122.583 122.820 0.239 0.000 1.892 94 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 94 A C 2.476 180.170 177.584 0.183 0.000 1.188 94 A CA 2.404 54.561 52.037 0.200 0.000 0.631 94 A CB -1.236 17.846 19.000 0.136 0.000 0.822 94 A HN 0.247 nan 8.150 nan 0.000 0.447 95 V N -0.425 119.571 119.914 0.137 0.000 2.379 95 V HA -0.166 3.953 4.120 -0.001 0.000 0.245 95 V C 3.030 179.172 176.094 0.079 0.000 1.044 95 V CA 1.723 64.087 62.300 0.107 0.000 1.036 95 V CB -1.222 30.672 31.823 0.118 0.000 0.664 95 V HN 0.625 nan 8.190 nan 0.000 0.453 96 A N -0.798 122.076 122.820 0.091 0.000 2.024 96 A HA -0.259 4.060 4.320 -0.001 0.000 0.220 96 A C 2.134 179.807 177.584 0.148 0.000 1.164 96 A CA 2.155 54.247 52.037 0.092 0.000 0.643 96 A CB -0.663 18.425 19.000 0.147 0.000 0.806 96 A HN 0.620 nan 8.150 nan 0.000 0.451 97 F N -0.132 119.824 119.950 0.009 0.000 2.317 97 F HA 0.226 4.752 4.527 -0.000 0.000 0.293 97 F C 2.405 178.159 175.800 -0.077 0.000 1.085 97 F CA 0.809 58.772 58.000 -0.061 0.000 1.390 97 F CB -0.003 38.948 39.000 -0.082 0.000 1.077 97 F HN 0.245 nan 8.300 nan 0.000 0.517 98 A N 1.048 123.730 122.820 -0.229 0.000 1.933 98 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 98 A C 2.000 179.461 177.584 -0.205 0.000 1.175 98 A CA 1.660 53.527 52.037 -0.284 0.000 0.628 98 A CB -1.162 17.777 19.000 -0.102 0.000 0.814 98 A HN 0.506 nan 8.150 nan 0.000 0.444 99 L N -0.304 120.859 121.223 -0.100 0.000 2.552 99 L HA 0.079 4.418 4.340 -0.001 0.000 0.227 99 L C 1.501 178.309 176.870 -0.102 0.000 1.146 99 L CA 0.058 54.855 54.840 -0.073 0.000 0.858 99 L CB -0.527 41.524 42.059 -0.013 0.000 0.969 99 L HN 0.392 nan 8.230 nan 0.000 0.451 100 G N 1.795 110.505 108.800 -0.151 0.000 2.439 100 G HA2 0.120 4.079 3.960 -0.001 0.000 0.298 100 G HA3 0.120 4.079 3.960 -0.001 0.000 0.298 100 G C 0.443 175.233 174.900 -0.183 0.000 1.044 100 G CA -0.519 44.513 45.100 -0.113 0.000 1.168 100 G HN 0.357 nan 8.290 nan 0.000 0.433 101 K N 2.614 122.957 120.400 -0.095 0.000 2.307 101 K HA -0.018 4.302 4.320 -0.001 0.000 0.219 101 K C -0.038 176.547 176.600 -0.025 0.000 1.220 101 K CA -0.417 55.827 56.287 -0.072 0.000 1.208 101 K CB -0.382 32.095 32.500 -0.037 0.000 1.270 101 K HN 0.336 nan 8.250 nan 0.000 0.225 102 N N 1.440 120.105 118.700 -0.057 0.000 2.758 102 N HA -0.157 4.583 4.740 -0.001 0.000 0.248 102 N C -1.311 174.283 175.510 0.139 0.000 1.076 102 N CA 1.265 54.359 53.050 0.073 0.000 0.696 102 N CB -0.926 37.666 38.487 0.176 0.000 0.979 102 N HN 0.746 nan 8.380 nan 0.000 0.550 103 D N -0.405 120.044 120.400 0.082 0.000 2.329 103 D HA 0.236 4.875 4.640 -0.001 0.000 0.232 103 D C 0.330 176.658 176.300 0.046 0.000 1.088 103 D CA -0.309 53.763 54.000 0.119 0.000 0.835 103 D CB 0.267 41.127 40.800 0.101 0.000 1.078 103 D HN 0.204 nan 8.370 nan 0.000 0.495 104 Y N 1.835 122.177 120.300 0.070 0.000 2.457 104 Y HA 0.032 4.581 4.550 -0.002 0.000 0.263 104 Y C 2.288 178.111 175.900 -0.129 0.000 1.164 104 Y CA 0.066 58.104 58.100 -0.104 0.000 1.274 104 Y CB 0.563 38.972 38.460 -0.085 0.000 1.097 104 Y HN 0.357 nan 8.280 nan 0.000 0.523 105 T N 1.247 115.824 114.554 0.040 0.000 2.635 105 T HA -0.177 4.172 4.350 -0.001 0.000 0.267 105 T C -0.494 174.181 174.700 -0.043 0.000 1.040 105 T CA 1.798 63.898 62.100 -0.001 0.000 1.156 105 T CB -1.218 67.701 68.868 0.083 0.000 0.863 105 T HN 0.183 nan 8.240 nan 0.000 0.430 106 P HA -0.031 nan 4.420 nan 0.000 0.217 106 P C 1.550 178.697 177.300 -0.255 0.000 1.148 106 P CA 0.623 63.695 63.100 -0.046 0.000 0.828 106 P CB -0.203 31.589 31.700 0.154 0.000 0.783 107 V N -1.304 118.408 119.914 -0.337 0.000 2.453 107 V HA -0.193 3.926 4.120 -0.001 0.000 0.247 107 V C 2.117 178.034 176.094 -0.295 0.000 1.048 107 V CA 1.369 63.446 62.300 -0.372 0.000 1.049 107 V CB -1.222 30.321 31.823 -0.466 0.000 0.672 107 V HN 0.047 nan 8.190 nan 0.000 0.457 108 F N 0.616 120.335 119.950 -0.385 0.000 2.102 108 F HA -0.238 4.288 4.527 -0.001 0.000 0.298 108 F C 2.624 178.130 175.800 -0.490 0.000 1.105 108 F CA 2.054 59.814 58.000 -0.400 0.000 1.239 108 F CB -0.292 38.471 39.000 -0.396 0.000 0.991 108 F HN 0.254 nan 8.300 nan 0.000 0.474 109 H N -0.449 118.327 119.070 -0.490 0.000 2.389 109 H HA -0.095 4.461 4.556 -0.001 0.000 0.299 109 H C 2.190 177.171 175.328 -0.578 0.000 1.081 109 H CA 1.835 57.470 56.048 -0.688 0.000 1.345 109 H CB -1.125 28.056 29.762 -0.968 0.000 1.393 109 H HN 0.269 nan 8.280 nan 0.000 0.520 110 T N 0.071 114.380 114.554 -0.409 0.000 2.897 110 T HA -0.104 4.245 4.350 -0.001 0.000 0.271 110 T C 2.216 176.724 174.700 -0.321 0.000 1.084 110 T CA 0.953 62.933 62.100 -0.200 0.000 1.123 110 T CB -0.423 68.369 68.868 -0.127 0.000 0.865 110 T HN 0.542 nan 8.240 nan 0.000 0.496 111 G N 0.828 109.274 108.800 -0.591 0.000 2.395 111 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.214 111 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.214 111 G C 1.454 176.019 174.900 -0.558 0.000 1.177 111 G CA 0.236 44.785 45.100 -0.918 0.000 0.794 111 G HN 0.423 nan 8.290 nan 0.000 0.532 112 Q N -0.579 118.925 119.800 -0.493 0.000 2.135 112 Q HA -0.147 4.192 4.340 -0.001 0.000 0.204 112 Q C 2.736 178.645 176.000 -0.153 0.000 0.981 112 Q CA 1.540 57.206 55.803 -0.227 0.000 0.856 112 Q CB -0.315 28.282 28.738 -0.235 0.000 0.902 112 Q HN 0.527 nan 8.270 nan 0.000 0.425 113 C N 0.292 119.522 119.300 -0.117 0.000 2.462 113 C HA -0.106 4.353 4.460 -0.001 0.000 0.278 113 C C 2.486 177.396 174.990 -0.134 0.000 1.253 113 C CA 0.398 59.381 59.018 -0.059 0.000 1.713 113 C CB -0.726 27.106 27.740 0.153 0.000 2.049 113 C HN 0.530 nan 8.230 nan 0.000 0.477 114 Q N 0.195 119.929 119.800 -0.111 0.000 2.297 114 Q HA -0.120 4.219 4.340 -0.001 0.000 0.208 114 Q C 2.025 177.970 176.000 -0.091 0.000 0.981 114 Q CA 1.050 56.797 55.803 -0.093 0.000 0.876 114 Q CB -0.467 28.202 28.738 -0.115 0.000 0.921 114 Q HN 0.549 nan 8.270 nan 0.000 0.446 115 L N 0.467 121.630 121.223 -0.101 0.000 2.068 115 L HA -0.089 4.250 4.340 -0.001 0.000 0.204 115 L C 2.167 178.965 176.870 -0.120 0.000 1.076 115 L CA 1.652 56.464 54.840 -0.046 0.000 0.753 115 L CB -0.310 41.782 42.059 0.056 0.000 0.910 115 L HN 0.082 nan 8.230 nan 0.000 0.439 116 R N -0.889 119.439 120.500 -0.286 0.000 2.236 116 R HA 0.028 4.367 4.340 -0.001 0.000 0.208 116 R C 1.661 177.797 176.300 -0.273 0.000 1.036 116 R CA 0.513 56.358 56.100 -0.425 0.000 1.001 116 R CB -0.267 29.383 30.300 -1.084 0.000 0.896 116 R HN 0.319 nan 8.270 nan 0.000 0.464 117 L N 1.646 122.761 121.223 -0.180 0.000 2.675 117 L HA 0.050 4.389 4.340 -0.001 0.000 0.239 117 L C 0.039 176.896 176.870 -0.021 0.000 1.151 117 L CA 0.200 55.020 54.840 -0.035 0.000 0.905 117 L CB -0.353 41.709 42.059 0.006 0.000 1.057 117 L HN 0.107 nan 8.230 nan 0.000 0.435 118 K N 0.355 120.731 120.400 -0.040 0.000 3.311 118 K HA -0.218 4.101 4.320 -0.001 0.000 0.270 118 K C 0.303 176.899 176.600 -0.006 0.000 0.927 118 K CA 0.674 56.951 56.287 -0.017 0.000 0.706 118 K CB -1.515 30.983 32.500 -0.004 0.000 1.418 118 K HN 0.409 nan 8.250 nan 0.000 0.459 119 A N 0.536 123.349 122.820 -0.011 0.000 3.297 119 A HA 0.326 4.645 4.320 -0.001 0.000 0.304 119 A C -1.297 176.285 177.584 -0.004 0.000 0.963 119 A CA -0.882 51.152 52.037 -0.005 0.000 0.935 119 A CB 0.484 19.480 19.000 -0.006 0.000 1.093 119 A HN 0.038 nan 8.150 nan 0.000 0.480 120 P HA -0.130 nan 4.420 nan 0.000 0.228 120 P C 1.258 178.578 177.300 0.033 0.000 1.151 120 P CA 0.474 63.593 63.100 0.032 0.000 0.770 120 P CB 0.276 32.000 31.700 0.039 0.000 0.786 121 L N 0.294 121.527 121.223 0.017 0.000 2.072 121 L HA -0.040 4.300 4.340 -0.001 0.000 0.205 121 L C 2.317 179.187 176.870 0.001 0.000 1.079 121 L CA 1.844 56.693 54.840 0.016 0.000 0.752 121 L CB -1.196 40.871 42.059 0.013 0.000 0.906 121 L HN 0.040 nan 8.230 nan 0.000 0.436 122 K N -0.424 119.966 120.400 -0.016 0.000 2.148 122 K HA -0.087 4.232 4.320 -0.001 0.000 0.204 122 K C 2.102 178.646 176.600 -0.093 0.000 1.050 122 K CA 1.205 57.466 56.287 -0.043 0.000 0.942 122 K CB -0.064 32.411 32.500 -0.042 0.000 0.724 122 K HN 0.243 nan 8.250 nan 0.000 0.446 123 A N 1.966 124.735 122.820 -0.085 0.000 1.873 123 A HA -0.188 4.131 4.320 -0.001 0.000 0.215 123 A C 2.074 179.583 177.584 -0.125 0.000 1.186 123 A CA 1.476 53.414 52.037 -0.166 0.000 0.616 123 A CB -0.347 18.648 19.000 -0.009 0.000 0.823 123 A HN 0.174 nan 8.150 nan 0.000 0.442 124 K N -0.387 120.055 120.400 0.070 0.000 2.063 124 K HA -0.192 4.127 4.320 -0.001 0.000 0.208 124 K C 2.001 178.654 176.600 0.089 0.000 1.048 124 K CA 1.715 58.105 56.287 0.171 0.000 0.928 124 K CB -0.161 32.410 32.500 0.118 0.000 0.713 124 K HN 0.622 nan 8.250 nan 0.000 0.442 125 E N -0.245 119.957 120.200 0.004 0.000 2.110 125 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 125 E C 2.082 178.649 176.600 -0.054 0.000 0.988 125 E CA 1.169 57.565 56.400 -0.008 0.000 0.804 125 E CB -0.003 29.690 29.700 -0.012 0.000 0.745 125 E HN 0.416 nan 8.360 nan 0.000 0.458 126 C N -0.066 119.121 119.300 -0.189 0.000 2.429 126 C HA -0.119 4.341 4.460 -0.001 0.000 0.277 126 C C 2.297 177.145 174.990 -0.237 0.000 1.262 126 C CA 0.534 59.378 59.018 -0.290 0.000 1.733 126 C CB -1.069 26.364 27.740 -0.512 0.000 2.010 126 C HN 0.398 nan 8.230 nan 0.000 0.483 127 F N 0.914 120.850 119.950 -0.023 0.000 2.113 127 F HA -0.113 4.414 4.527 -0.001 0.000 0.297 127 F C 2.495 178.304 175.800 0.015 0.000 1.103 127 F CA 1.443 59.453 58.000 0.016 0.000 1.248 127 F CB -0.616 38.409 39.000 0.041 0.000 0.999 127 F HN 0.236 nan 8.300 nan 0.000 0.475 128 E N 0.291 120.601 120.200 0.183 0.000 2.118 128 E HA -0.240 4.110 4.350 -0.001 0.000 0.195 128 E C 2.039 178.673 176.600 0.057 0.000 0.992 128 E CA 1.000 57.461 56.400 0.101 0.000 0.804 128 E CB -0.240 29.506 29.700 0.077 0.000 0.741 128 E HN 0.245 nan 8.360 nan 0.000 0.458 129 L N -0.021 121.235 121.223 0.054 0.000 2.156 129 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 129 L C 2.066 178.919 176.870 -0.029 0.000 1.095 129 L CA 1.058 55.936 54.840 0.064 0.000 0.770 129 L CB -0.007 42.096 42.059 0.073 0.000 0.914 129 L HN -0.029 nan 8.230 nan 0.000 0.439 130 V N -0.478 119.421 119.914 -0.025 0.000 2.358 130 V HA -0.280 3.839 4.120 -0.001 0.000 0.246 130 V C 2.402 178.418 176.094 -0.131 0.000 1.047 130 V CA 2.000 64.242 62.300 -0.096 0.000 1.035 130 V CB -0.387 31.473 31.823 0.061 0.000 0.658 130 V HN 0.368 nan 8.190 nan 0.000 0.452 131 I N -0.232 120.312 120.570 -0.044 0.000 2.361 131 I HA -0.302 3.867 4.170 -0.001 0.000 0.251 131 I C 2.590 178.636 176.117 -0.118 0.000 1.133 131 I CA 1.766 63.032 61.300 -0.057 0.000 1.413 131 I CB -0.189 37.804 38.000 -0.011 0.000 1.073 131 I HN 0.400 nan 8.210 nan 0.000 0.424 132 Q N -0.294 119.415 119.800 -0.152 0.000 2.269 132 Q HA -0.151 4.189 4.340 -0.001 0.000 0.201 132 Q C 1.408 177.137 176.000 -0.451 0.000 0.946 132 Q CA 1.320 56.958 55.803 -0.275 0.000 0.877 132 Q CB 0.241 28.806 28.738 -0.289 0.000 0.963 132 Q HN 0.603 nan 8.270 nan 0.000 0.472 133 H N -1.646 117.228 119.070 -0.327 0.000 3.241 133 H HA 0.277 4.832 4.556 -0.002 0.000 0.260 133 H C -0.156 174.924 175.328 -0.413 0.000 1.084 133 H CA 0.039 55.851 56.048 -0.393 0.000 1.203 133 H CB 1.139 30.581 29.762 -0.534 0.000 1.524 133 H HN -0.026 nan 8.280 nan 0.000 0.521 134 S N 0.065 115.572 115.700 -0.321 0.000 2.610 134 S HA 0.126 4.596 4.470 -0.001 0.000 0.273 134 S C 0.715 175.293 174.600 -0.036 0.000 1.274 134 S CA -0.450 57.669 58.200 -0.135 0.000 1.023 134 S CB 0.621 63.767 63.200 -0.091 0.000 0.962 134 S HN 0.465 nan 8.310 nan 0.000 0.523 135 N N 1.254 119.973 118.700 0.031 0.000 2.184 135 N HA 0.144 4.883 4.740 -0.001 0.000 0.206 135 N C -1.009 174.510 175.510 0.016 0.000 1.151 135 N CA -0.161 52.903 53.050 0.022 0.000 0.878 135 N CB 0.386 38.899 38.487 0.044 0.000 1.014 135 N HN 0.515 nan 8.380 nan 0.000 0.512 136 D N 1.229 121.638 120.400 0.016 0.000 2.359 136 D HA -0.023 4.617 4.640 -0.001 0.000 0.250 136 D C 0.914 177.197 176.300 -0.028 0.000 1.264 136 D CA 0.221 54.219 54.000 -0.002 0.000 0.911 136 D CB 0.969 41.766 40.800 -0.005 0.000 1.056 136 D HN 0.085 nan 8.370 nan 0.000 0.499 137 E N 3.712 123.899 120.200 -0.022 0.000 2.110 137 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 137 E C 1.713 178.287 176.600 -0.044 0.000 0.988 137 E CA 1.251 57.633 56.400 -0.030 0.000 0.804 137 E CB 0.065 29.753 29.700 -0.020 0.000 0.745 137 E HN 0.485 nan 8.360 nan 0.000 0.458 138 K N -0.134 120.239 120.400 -0.044 0.000 2.097 138 K HA -0.150 4.170 4.320 -0.001 0.000 0.205 138 K C 2.110 178.644 176.600 -0.110 0.000 1.050 138 K CA 1.270 57.522 56.287 -0.058 0.000 0.938 138 K CB -0.232 32.244 32.500 -0.040 0.000 0.718 138 K HN 0.247 nan 8.250 nan 0.000 0.442 139 L N 1.736 122.877 121.223 -0.138 0.000 2.109 139 L HA -0.077 4.263 4.340 -0.001 0.000 0.207 139 L C 2.024 178.759 176.870 -0.224 0.000 1.086 139 L CA 1.664 56.351 54.840 -0.254 0.000 0.760 139 L CB -0.261 41.663 42.059 -0.225 0.000 0.910 139 L HN 0.058 nan 8.230 nan 0.000 0.437 140 K N -0.361 119.966 120.400 -0.123 0.000 2.103 140 K HA -0.153 4.167 4.320 -0.001 0.000 0.207 140 K C 2.078 178.637 176.600 -0.068 0.000 1.048 140 K CA 1.848 58.086 56.287 -0.082 0.000 0.930 140 K CB -0.280 32.183 32.500 -0.061 0.000 0.716 140 K HN 0.404 nan 8.250 nan 0.000 0.444 141 I N 1.142 121.669 120.570 -0.073 0.000 2.179 141 I HA -0.316 3.853 4.170 -0.001 0.000 0.242 141 I C 2.172 178.261 176.117 -0.045 0.000 1.088 141 I CA 1.393 62.663 61.300 -0.051 0.000 1.357 141 I CB -0.209 37.765 38.000 -0.045 0.000 1.051 141 I HN 0.151 nan 8.210 nan 0.000 0.409 142 K N 0.925 121.265 120.400 -0.101 0.000 2.009 142 K HA -0.176 4.143 4.320 -0.001 0.000 0.210 142 K C 2.285 178.928 176.600 0.072 0.000 1.049 142 K CA 1.669 57.919 56.287 -0.062 0.000 0.929 142 K CB -0.328 31.954 32.500 -0.363 0.000 0.714 142 K HN 0.305 nan 8.250 nan 0.000 0.440 143 A N 1.249 124.065 122.820 -0.006 0.000 1.902 143 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 143 A C 2.183 179.802 177.584 0.058 0.000 1.181 143 A CA 1.784 53.931 52.037 0.183 0.000 0.623 143 A CB -0.529 18.601 19.000 0.217 0.000 0.818 143 A HN 0.272 nan 8.150 nan 0.000 0.443 144 Q N 0.221 120.036 119.800 0.026 0.000 2.016 144 Q HA -0.100 4.240 4.340 -0.001 0.000 0.200 144 Q C 2.210 178.198 176.000 -0.019 0.000 0.978 144 Q CA 2.302 58.106 55.803 0.002 0.000 0.833 144 Q CB -0.598 28.136 28.738 -0.007 0.000 0.895 144 Q HN 0.517 nan 8.270 nan 0.000 0.427 145 S N -0.536 115.161 115.700 -0.004 0.000 2.402 145 S HA -0.169 4.301 4.470 -0.001 0.000 0.233 145 S C 1.538 176.094 174.600 -0.073 0.000 1.030 145 S CA 1.251 59.438 58.200 -0.023 0.000 1.003 145 S CB -0.477 62.724 63.200 0.001 0.000 0.813 145 S HN 0.450 nan 8.310 nan 0.000 0.477 146 Y N 1.385 121.533 120.300 -0.253 0.000 2.220 146 Y HA 0.033 4.582 4.550 -0.001 0.000 0.291 146 Y C 2.075 177.726 175.900 -0.416 0.000 1.129 146 Y CA 0.814 58.641 58.100 -0.454 0.000 1.161 146 Y CB -0.370 37.470 38.460 -1.034 0.000 0.997 146 Y HN 0.155 nan 8.280 nan 0.000 0.522 147 L N -0.420 120.681 121.223 -0.204 0.000 2.042 147 L HA -0.274 4.066 4.340 -0.001 0.000 0.210 147 L C 1.930 178.766 176.870 -0.058 0.000 1.076 147 L CA 1.485 56.277 54.840 -0.080 0.000 0.749 147 L CB -0.462 41.594 42.059 -0.005 0.000 0.893 147 L HN 0.193 nan 8.230 nan 0.000 0.432 148 D N -0.069 120.291 120.400 -0.067 0.000 2.117 148 D HA -0.138 4.501 4.640 -0.001 0.000 0.198 148 D C 2.157 178.410 176.300 -0.078 0.000 0.982 148 D CA 1.481 55.446 54.000 -0.059 0.000 0.828 148 D CB 0.004 40.772 40.800 -0.054 0.000 0.967 148 D HN 0.322 nan 8.370 nan 0.000 0.464 149 A N 0.316 123.061 122.820 -0.125 0.000 2.066 149 A HA -0.020 4.299 4.320 -0.001 0.000 0.218 149 A C 2.274 179.784 177.584 -0.122 0.000 1.157 149 A CA 0.372 52.319 52.037 -0.149 0.000 0.670 149 A CB -0.400 18.452 19.000 -0.246 0.000 0.804 149 A HN 0.164 nan 8.150 nan 0.000 0.453 150 I N 0.059 120.571 120.570 -0.096 0.000 2.193 150 I HA -0.302 3.867 4.170 -0.001 0.000 0.240 150 I C 2.787 178.889 176.117 -0.025 0.000 1.084 150 I CA 1.780 63.055 61.300 -0.042 0.000 1.365 150 I CB -0.594 37.411 38.000 0.008 0.000 1.064 150 I HN 0.581 nan 8.210 nan 0.000 0.410 151 Q N 0.309 120.097 119.800 -0.020 0.000 2.291 151 Q HA -0.082 4.257 4.340 -0.001 0.000 0.205 151 Q C 0.044 176.031 176.000 -0.022 0.000 0.970 151 Q CA 0.915 56.710 55.803 -0.013 0.000 0.876 151 Q CB -0.445 28.289 28.738 -0.007 0.000 0.935 151 Q HN 0.271 nan 8.270 nan 0.000 0.455 152 D N 1.672 122.051 120.400 -0.035 0.000 2.367 152 D HA 0.161 4.800 4.640 -0.001 0.000 0.255 152 D C -0.597 175.681 176.300 -0.037 0.000 1.300 152 D CA 0.050 54.028 54.000 -0.037 0.000 0.959 152 D CB 0.087 40.858 40.800 -0.048 0.000 1.064 152 D HN 0.145 nan 8.370 nan 0.000 0.509 153 I N 1.422 121.976 120.570 -0.026 0.000 7.863 153 I HA -0.330 3.839 4.170 -0.001 0.000 0.126 153 I C 0.300 176.405 176.117 -0.021 0.000 1.842 153 I CA 0.176 61.462 61.300 -0.023 0.000 2.048 153 I CB -0.630 37.355 38.000 -0.025 0.000 3.719 153 I HN 0.319 nan 8.210 nan 0.000 0.172 154 K N 0.000 120.392 120.400 -0.013 0.000 2.780 154 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 154 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 154 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543