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 1qol_1_E DATA FIRST_RESID 29 DATA SEQUENCE MELTLYNGEK KTFYSRPNNH DNAWLNAILQ LFRYVEEPFF DWVYSSPENL DATA SEQUENCE TLEAIKQLED LTGLELHEGG PPALVIWNIK HLLHTGIGTA SRPSEVCVVD DATA SEQUENCE GTDMCLADFH AGIFLKGQEH AVFACVTSNG WYAIDDEDFY PWTPDPSDVL DATA SEQUENCE VFVPYDQXXX XXXXKAKVQR KLK 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 29 M HA 0.000 nan 4.480 nan 0.000 0.227 29 M C 0.000 176.229 176.300 -0.119 0.000 1.140 29 M CA 0.000 55.112 55.300 -0.313 0.000 0.988 29 M CB 0.000 32.104 32.600 -0.826 0.000 1.302 30 E N 1.798 121.949 120.200 -0.083 0.000 2.254 30 E HA 0.853 5.201 4.350 -0.003 0.000 0.258 30 E C -1.750 174.855 176.600 0.010 0.000 1.033 30 E CA -0.679 55.737 56.400 0.027 0.000 0.893 30 E CB 1.629 31.328 29.700 -0.001 0.000 1.204 30 E HN 0.622 nan 8.360 nan 0.000 0.425 31 L N 0.551 121.823 121.223 0.082 0.000 2.518 31 L HA 0.347 4.685 4.340 -0.003 0.000 0.257 31 L C -1.037 175.855 176.870 0.037 0.000 0.980 31 L CA -0.839 54.004 54.840 0.005 0.000 0.837 31 L CB 2.600 44.650 42.059 -0.014 0.000 1.410 31 L HN 0.510 nan 8.230 nan 0.000 0.410 32 T N 3.131 117.672 114.554 -0.022 0.000 2.821 32 T HA 0.527 4.876 4.350 -0.003 0.000 0.307 32 T C 0.019 174.729 174.700 0.015 0.000 1.034 32 T CA -0.402 61.695 62.100 -0.005 0.000 0.953 32 T CB 0.404 69.254 68.868 -0.031 0.000 0.968 32 T HN 0.226 nan 8.240 nan 0.000 0.462 33 L N 2.935 124.189 121.223 0.051 0.000 2.466 33 L HA 0.250 4.588 4.340 -0.003 0.000 0.257 33 L C 2.056 178.933 176.870 0.013 0.000 1.189 33 L CA -0.855 54.048 54.840 0.105 0.000 0.813 33 L CB 0.101 42.256 42.059 0.161 0.000 1.118 33 L HN 0.764 nan 8.230 nan 0.000 0.471 34 Y N 1.376 121.691 120.300 0.024 0.000 2.271 34 Y HA -0.311 4.237 4.550 -0.003 0.000 0.284 34 Y C 1.723 177.625 175.900 0.003 0.000 1.189 34 Y CA 1.664 59.774 58.100 0.017 0.000 1.229 34 Y CB -0.883 37.619 38.460 0.071 0.000 0.973 34 Y HN 0.775 nan 8.280 nan 0.000 0.537 35 N N -0.104 118.034 118.700 -0.938 0.000 2.270 35 N HA 0.164 4.902 4.740 -0.003 0.000 0.198 35 N C 1.526 176.839 175.510 -0.328 0.000 1.117 35 N CA 0.596 53.195 53.050 -0.752 0.000 0.845 35 N CB 0.058 37.964 38.487 -0.967 0.000 0.980 35 N HN 0.625 nan 8.380 nan 0.000 0.486 36 G N 0.634 109.306 108.800 -0.214 0.000 2.189 36 G HA2 -0.380 3.578 3.960 -0.003 0.000 0.267 36 G HA3 -0.380 3.578 3.960 -0.003 0.000 0.267 36 G C -0.162 174.675 174.900 -0.105 0.000 0.975 36 G CA 0.527 45.556 45.100 -0.118 0.000 0.644 36 G HN 0.694 nan 8.290 nan 0.000 0.537 37 E N 1.197 121.311 120.200 -0.143 0.000 2.324 37 E HA 0.377 4.725 4.350 -0.003 0.000 0.271 37 E C 0.450 177.019 176.600 -0.051 0.000 1.028 37 E CA -0.374 55.964 56.400 -0.104 0.000 0.890 37 E CB 0.285 29.900 29.700 -0.141 0.000 1.004 37 E HN 0.383 nan 8.360 nan 0.000 0.431 38 K N 3.848 124.231 120.400 -0.027 0.000 2.154 38 K HA 0.276 4.594 4.320 -0.003 0.000 0.264 38 K C -0.281 176.339 176.600 0.033 0.000 1.008 38 K CA -0.339 55.955 56.287 0.010 0.000 0.937 38 K CB 1.195 33.695 32.500 0.001 0.000 1.002 38 K HN 0.394 nan 8.250 nan 0.000 0.469 39 K N 0.676 121.141 120.400 0.110 0.000 2.562 39 K HA 0.222 4.540 4.320 -0.003 0.000 0.267 39 K C -1.637 175.107 176.600 0.241 0.000 0.938 39 K CA -0.479 55.884 56.287 0.127 0.000 0.840 39 K CB 1.935 34.526 32.500 0.152 0.000 1.390 39 K HN 0.505 nan 8.250 nan 0.000 0.428 40 T N 3.113 117.691 114.554 0.040 0.000 2.794 40 T HA 0.584 4.932 4.350 -0.003 0.000 0.280 40 T C -1.030 173.625 174.700 -0.074 0.000 0.987 40 T CA -0.396 61.735 62.100 0.052 0.000 0.993 40 T CB 0.186 68.990 68.868 -0.107 0.000 0.939 40 T HN 0.259 nan 8.240 nan 0.000 0.449 41 F N 1.554 121.478 119.950 -0.043 0.000 2.532 41 F HA 0.605 5.131 4.527 -0.003 0.000 0.321 41 F C -0.436 175.395 175.800 0.051 0.000 1.089 41 F CA -1.599 56.483 58.000 0.136 0.000 0.926 41 F CB 1.156 40.413 39.000 0.428 0.000 1.168 41 F HN 0.463 nan 8.300 nan 0.000 0.459 42 Y N -0.006 120.599 120.300 0.508 0.000 2.453 42 Y HA 0.561 5.110 4.550 -0.003 0.000 0.326 42 Y C 0.629 176.635 175.900 0.177 0.000 1.186 42 Y CA -0.825 57.403 58.100 0.214 0.000 1.200 42 Y CB 1.430 39.846 38.460 -0.073 0.000 1.247 42 Y HN 0.472 nan 8.280 nan 0.000 0.482 43 S N 1.296 117.192 115.700 0.327 0.000 2.681 43 S HA 0.689 5.157 4.470 -0.003 0.000 0.270 43 S C -0.628 173.993 174.600 0.036 0.000 1.209 43 S CA -0.828 57.487 58.200 0.191 0.000 0.988 43 S CB 0.603 63.941 63.200 0.231 0.000 1.006 43 S HN 0.519 nan 8.310 nan 0.000 0.558 44 R N 1.137 121.632 120.500 -0.008 0.000 2.548 44 R HA 0.366 4.704 4.340 -0.003 0.000 0.280 44 R C -2.890 173.388 176.300 -0.037 0.000 1.061 44 R CA -1.727 54.337 56.100 -0.060 0.000 0.915 44 R CB 1.757 31.983 30.300 -0.122 0.000 1.210 44 R HN 0.418 nan 8.270 nan 0.000 0.442 45 P HA -0.051 nan 4.420 nan 0.000 0.272 45 P C -0.708 176.582 177.300 -0.016 0.000 1.254 45 P CA -0.133 62.960 63.100 -0.011 0.000 0.795 45 P CB 0.672 32.371 31.700 -0.001 0.000 1.022 46 N N 0.294 118.990 118.700 -0.007 0.000 2.673 46 N HA 0.093 4.831 4.740 -0.003 0.000 0.265 46 N C -0.185 175.313 175.510 -0.020 0.000 1.709 46 N CA -0.136 52.914 53.050 0.000 0.000 0.792 46 N CB -0.763 37.731 38.487 0.013 0.000 1.286 46 N HN 0.227 nan 8.380 nan 0.000 0.506 47 N N -0.647 118.018 118.700 -0.058 0.000 2.463 47 N HA 0.011 4.750 4.740 -0.003 0.000 0.181 47 N C -0.377 174.799 175.510 -0.556 0.000 1.078 47 N CA 0.660 53.507 53.050 -0.339 0.000 0.902 47 N CB 0.203 38.367 38.487 -0.537 0.000 0.970 47 N HN 0.355 nan 8.380 nan 0.000 0.451 48 H N -0.219 118.867 119.070 0.027 0.000 2.790 48 H HA 0.242 4.796 4.556 -0.003 0.000 0.232 48 H C -1.021 174.374 175.328 0.113 0.000 1.313 48 H CA -0.931 55.156 56.048 0.066 0.000 1.011 48 H CB -0.228 29.578 29.762 0.075 0.000 2.105 48 H HN -0.042 nan 8.280 nan 0.000 0.580 49 D N 1.509 122.018 120.400 0.181 0.000 2.723 49 D HA -0.168 4.471 4.640 -0.003 0.000 0.236 49 D C -0.465 175.992 176.300 0.262 0.000 1.138 49 D CA 0.429 54.563 54.000 0.223 0.000 0.676 49 D CB -1.151 39.804 40.800 0.259 0.000 1.069 49 D HN 0.686 nan 8.370 nan 0.000 0.430 50 N N -0.449 118.263 118.700 0.020 0.000 2.597 50 N HA 0.262 5.001 4.740 -0.003 0.000 0.269 50 N C 1.408 176.698 175.510 -0.365 0.000 1.204 50 N CA 0.366 53.172 53.050 -0.405 0.000 0.947 50 N CB 0.554 38.808 38.487 -0.388 0.000 1.258 50 N HN 0.286 nan 8.380 nan 0.000 0.508 51 A N 0.920 123.704 122.820 -0.060 0.000 1.972 51 A HA -0.109 4.209 4.320 -0.003 0.000 0.219 51 A C 1.849 179.367 177.584 -0.109 0.000 1.169 51 A CA 0.734 52.755 52.037 -0.026 0.000 0.635 51 A CB -0.651 18.412 19.000 0.104 0.000 0.810 51 A HN 0.668 nan 8.150 nan 0.000 0.446 52 W N -1.039 120.194 121.300 -0.112 0.000 2.539 52 W HA 0.067 4.725 4.660 -0.003 0.000 0.299 52 W C 1.456 177.876 176.519 -0.164 0.000 1.165 52 W CA 0.724 57.989 57.345 -0.134 0.000 1.400 52 W CB -1.514 27.880 29.460 -0.110 0.000 1.123 52 W HN 0.252 nan 8.180 nan 0.000 0.533 53 L N 2.940 123.369 121.223 -1.324 0.000 2.079 53 L HA -0.210 4.129 4.340 -0.003 0.000 0.210 53 L C 2.025 178.514 176.870 -0.634 0.000 1.081 53 L CA 2.159 56.299 54.840 -1.166 0.000 0.752 53 L CB -1.224 39.907 42.059 -1.546 0.000 0.896 53 L HN -0.129 nan 8.230 nan 0.000 0.433 54 N N 0.070 118.472 118.700 -0.497 0.000 2.188 54 N HA -0.086 4.653 4.740 -0.003 0.000 0.184 54 N C 1.811 177.197 175.510 -0.207 0.000 1.018 54 N CA 1.542 54.421 53.050 -0.285 0.000 0.858 54 N CB -0.420 37.946 38.487 -0.203 0.000 0.989 54 N HN 0.541 nan 8.380 nan 0.000 0.426 55 A N 0.842 123.546 122.820 -0.194 0.000 1.968 55 A HA 0.028 4.346 4.320 -0.003 0.000 0.217 55 A C 2.285 179.740 177.584 -0.216 0.000 1.169 55 A CA 0.624 52.594 52.037 -0.112 0.000 0.638 55 A CB -0.419 18.552 19.000 -0.049 0.000 0.812 55 A HN 0.180 nan 8.150 nan 0.000 0.446 56 I N -0.444 119.942 120.570 -0.308 0.000 2.233 56 I HA -0.214 3.954 4.170 -0.003 0.000 0.243 56 I C 2.287 177.987 176.117 -0.696 0.000 1.093 56 I CA 0.996 61.992 61.300 -0.507 0.000 1.380 56 I CB -0.372 37.319 38.000 -0.515 0.000 1.067 56 I HN 0.266 nan 8.210 nan 0.000 0.413 57 L N 0.219 121.148 121.223 -0.491 0.000 2.127 57 L HA -0.245 4.093 4.340 -0.003 0.000 0.211 57 L C 2.725 179.521 176.870 -0.124 0.000 1.089 57 L CA 1.176 55.861 54.840 -0.257 0.000 0.757 57 L CB -0.489 41.518 42.059 -0.087 0.000 0.899 57 L HN 0.367 nan 8.230 nan 0.000 0.434 58 Q N -0.740 118.950 119.800 -0.184 0.000 2.096 58 Q HA -0.135 4.203 4.340 -0.003 0.000 0.197 58 Q C 2.218 177.835 176.000 -0.638 0.000 0.964 58 Q CA 1.000 56.645 55.803 -0.262 0.000 0.838 58 Q CB -0.459 28.131 28.738 -0.248 0.000 0.906 58 Q HN 0.335 nan 8.270 nan 0.000 0.444 59 L N 0.465 121.264 121.223 -0.707 0.000 2.081 59 L HA -0.157 4.181 4.340 -0.003 0.000 0.212 59 L C 1.935 178.804 176.870 -0.003 0.000 1.080 59 L CA 1.693 56.230 54.840 -0.505 0.000 0.754 59 L CB -0.754 41.180 42.059 -0.208 0.000 0.893 59 L HN 0.022 nan 8.230 nan 0.000 0.433 60 F N -0.035 119.792 119.950 -0.206 0.000 2.113 60 F HA -0.102 4.423 4.527 -0.003 0.000 0.297 60 F C 2.772 178.439 175.800 -0.222 0.000 1.103 60 F CA 1.388 59.308 58.000 -0.133 0.000 1.248 60 F CB -1.122 37.844 39.000 -0.057 0.000 0.999 60 F HN 0.151 nan 8.300 nan 0.000 0.475 61 R N -0.597 119.759 120.500 -0.240 0.000 2.152 61 R HA -0.214 4.125 4.340 -0.003 0.000 0.232 61 R C 2.044 178.155 176.300 -0.315 0.000 1.117 61 R CA 1.119 56.904 56.100 -0.526 0.000 0.981 61 R CB -1.054 28.588 30.300 -1.097 0.000 0.870 61 R HN 0.298 nan 8.270 nan 0.000 0.451 62 Y N -0.218 119.962 120.300 -0.199 0.000 2.130 62 Y HA -0.088 4.460 4.550 -0.003 0.000 0.287 62 Y C 1.766 177.706 175.900 0.065 0.000 1.124 62 Y CA 1.801 59.933 58.100 0.052 0.000 1.118 62 Y CB -0.110 38.493 38.460 0.239 0.000 0.994 62 Y HN -0.014 nan 8.280 nan 0.000 0.497 63 V N -1.139 118.874 119.914 0.165 0.000 3.630 63 V HA 0.091 4.210 4.120 -0.003 0.000 0.273 63 V C -0.029 176.060 176.094 -0.008 0.000 1.248 63 V CA 0.693 63.039 62.300 0.077 0.000 1.170 63 V CB -1.407 30.501 31.823 0.141 0.000 0.899 63 V HN 0.481 nan 8.190 nan 0.000 0.457 64 E N 0.366 120.528 120.200 -0.063 0.000 2.240 64 E HA -0.234 4.114 4.350 -0.003 0.000 0.194 64 E C 0.006 176.550 176.600 -0.092 0.000 1.385 64 E CA 0.891 57.231 56.400 -0.100 0.000 0.686 64 E CB -0.967 28.671 29.700 -0.103 0.000 1.125 64 E HN 0.863 nan 8.360 nan 0.000 0.359 65 E N 1.126 121.251 120.200 -0.125 0.000 2.109 65 E HA 0.265 4.613 4.350 -0.003 0.000 0.278 65 E C -2.067 174.453 176.600 -0.133 0.000 0.954 65 E CA -2.451 53.812 56.400 -0.228 0.000 0.779 65 E CB 1.131 30.395 29.700 -0.726 0.000 1.093 65 E HN -0.105 nan 8.360 nan 0.000 0.401 66 P HA 0.012 nan 4.420 nan 0.000 0.222 66 P C 0.822 178.133 177.300 0.018 0.000 1.153 66 P CA 0.236 63.317 63.100 -0.031 0.000 0.798 66 P CB 0.009 31.668 31.700 -0.068 0.000 0.796 67 F N -0.129 119.720 119.950 -0.168 0.000 2.079 67 F HA -0.244 4.281 4.527 -0.003 0.000 0.296 67 F C 1.188 176.789 175.800 -0.331 0.000 1.084 67 F CA 1.809 59.645 58.000 -0.273 0.000 1.236 67 F CB -0.545 38.205 39.000 -0.416 0.000 0.984 67 F HN -0.149 nan 8.300 nan 0.000 0.488 68 F N -0.492 119.671 119.950 0.354 0.000 2.750 68 F HA 0.170 4.695 4.527 -0.003 0.000 0.297 68 F C 1.419 177.177 175.800 -0.071 0.000 1.138 68 F CA -0.369 57.670 58.000 0.065 0.000 1.346 68 F CB -0.512 38.551 39.000 0.105 0.000 0.965 68 F HN -0.136 nan 8.300 nan 0.000 0.514 69 D N 0.408 120.900 120.400 0.153 0.000 2.264 69 D HA -0.171 4.467 4.640 -0.003 0.000 0.208 69 D C 2.171 178.572 176.300 0.167 0.000 0.966 69 D CA 0.965 55.066 54.000 0.169 0.000 0.864 69 D CB -0.075 40.802 40.800 0.129 0.000 0.933 69 D HN 0.485 nan 8.370 nan 0.000 0.499 70 W N -0.004 121.366 121.300 0.116 0.000 2.525 70 W HA -0.032 4.626 4.660 -0.003 0.000 0.259 70 W C 0.773 177.349 176.519 0.095 0.000 1.253 70 W CA 0.324 57.713 57.345 0.072 0.000 1.262 70 W CB -0.796 28.681 29.460 0.028 0.000 1.122 70 W HN -0.131 nan 8.180 nan 0.000 0.607 71 V N 0.188 119.900 119.914 -0.336 0.000 2.490 71 V HA -0.165 3.953 4.120 -0.003 0.000 0.238 71 V C 2.187 178.190 176.094 -0.151 0.000 1.056 71 V CA 1.222 63.281 62.300 -0.402 0.000 1.075 71 V CB -1.421 29.989 31.823 -0.689 0.000 0.746 71 V HN -0.003 nan 8.190 nan 0.000 0.479 72 Y N 2.035 122.258 120.300 -0.128 0.000 2.053 72 Y HA -0.229 4.319 4.550 -0.003 0.000 0.277 72 Y C 2.082 177.991 175.900 0.015 0.000 1.159 72 Y CA 2.109 60.196 58.100 -0.021 0.000 1.125 72 Y CB -0.072 38.414 38.460 0.042 0.000 0.969 72 Y HN 0.215 nan 8.280 nan 0.000 0.492 73 S N 0.064 115.871 115.700 0.178 0.000 2.849 73 S HA 0.157 4.625 4.470 -0.003 0.000 0.244 73 S C -0.160 174.377 174.600 -0.105 0.000 1.297 73 S CA -0.070 58.147 58.200 0.028 0.000 1.241 73 S CB -0.208 63.099 63.200 0.179 0.000 0.958 73 S HN 0.268 nan 8.310 nan 0.000 0.489 74 S N 1.301 116.910 115.700 -0.152 0.000 2.482 74 S HA 0.495 4.963 4.470 -0.003 0.000 0.303 74 S C -1.926 172.588 174.600 -0.144 0.000 1.091 74 S CA -1.710 56.432 58.200 -0.096 0.000 1.057 74 S CB 1.125 64.322 63.200 -0.005 0.000 1.031 74 S HN 0.038 nan 8.310 nan 0.000 0.485 75 P HA -0.025 nan 4.420 nan 0.000 0.216 75 P C -0.258 177.004 177.300 -0.064 0.000 1.153 75 P CA 0.956 63.999 63.100 -0.096 0.000 0.848 75 P CB 0.098 31.764 31.700 -0.057 0.000 0.787 76 E N 0.381 120.562 120.200 -0.033 0.000 2.390 76 E HA 0.037 4.385 4.350 -0.003 0.000 0.261 76 E C 0.199 176.787 176.600 -0.020 0.000 1.076 76 E CA -0.250 56.144 56.400 -0.010 0.000 0.905 76 E CB 0.143 29.855 29.700 0.020 0.000 0.984 76 E HN 0.009 nan 8.360 nan 0.000 0.427 77 N N 3.099 121.793 118.700 -0.009 0.000 2.719 77 N HA 0.039 4.778 4.740 -0.003 0.000 0.243 77 N C -0.712 174.796 175.510 -0.003 0.000 1.104 77 N CA -0.062 52.978 53.050 -0.018 0.000 0.981 77 N CB -0.194 38.297 38.487 0.007 0.000 1.290 77 N HN 0.396 nan 8.380 nan 0.000 0.513 78 L N 2.884 124.098 121.223 -0.014 0.000 2.990 78 L HA 0.172 4.510 4.340 -0.003 0.000 0.231 78 L C 1.193 178.031 176.870 -0.053 0.000 1.341 78 L CA -0.165 54.694 54.840 0.031 0.000 1.208 78 L CB -0.132 42.023 42.059 0.161 0.000 1.571 78 L HN 0.361 nan 8.230 nan 0.000 0.453 79 T N -0.643 113.855 114.554 -0.094 0.000 2.942 79 T HA -0.017 4.331 4.350 -0.003 0.000 0.265 79 T C 1.949 176.548 174.700 -0.168 0.000 1.062 79 T CA 0.921 62.921 62.100 -0.167 0.000 1.139 79 T CB 0.092 68.873 68.868 -0.145 0.000 0.883 79 T HN 0.295 nan 8.240 nan 0.000 0.468 80 L N 1.274 122.396 121.223 -0.168 0.000 1.994 80 L HA -0.111 4.227 4.340 -0.003 0.000 0.208 80 L C 2.879 179.763 176.870 0.024 0.000 1.071 80 L CA 1.174 55.934 54.840 -0.134 0.000 0.745 80 L CB -0.660 41.321 42.059 -0.130 0.000 0.892 80 L HN 0.225 nan 8.230 nan 0.000 0.431 81 E N 0.945 121.203 120.200 0.096 0.000 2.035 81 E HA -0.316 4.032 4.350 -0.003 0.000 0.204 81 E C 2.270 179.048 176.600 0.297 0.000 1.025 81 E CA 1.705 58.258 56.400 0.255 0.000 0.835 81 E CB -0.745 29.232 29.700 0.461 0.000 0.764 81 E HN 0.497 nan 8.360 nan 0.000 0.457 82 A N 1.371 124.288 122.820 0.162 0.000 2.032 82 A HA -0.160 4.159 4.320 -0.003 0.000 0.221 82 A C 2.340 179.929 177.584 0.007 0.000 1.165 82 A CA 1.351 53.396 52.037 0.013 0.000 0.645 82 A CB -0.783 17.993 19.000 -0.374 0.000 0.807 82 A HN 0.252 nan 8.150 nan 0.000 0.453 83 I N -1.273 119.304 120.570 0.011 0.000 2.761 83 I HA -0.150 4.018 4.170 -0.003 0.000 0.261 83 I C 2.458 178.635 176.117 0.100 0.000 1.198 83 I CA 1.251 62.587 61.300 0.061 0.000 1.482 83 I CB -0.193 37.857 38.000 0.083 0.000 1.100 83 I HN 0.367 nan 8.210 nan 0.000 0.445 84 K N 0.933 121.420 120.400 0.146 0.000 2.098 84 K HA -0.161 4.158 4.320 -0.003 0.000 0.203 84 K C 2.158 178.866 176.600 0.180 0.000 1.051 84 K CA 0.963 57.341 56.287 0.152 0.000 0.957 84 K CB 0.059 32.658 32.500 0.166 0.000 0.738 84 K HN 0.232 nan 8.250 nan 0.000 0.447 85 Q N 0.738 120.699 119.800 0.268 0.000 2.084 85 Q HA -0.131 4.207 4.340 -0.003 0.000 0.202 85 Q C 2.205 178.395 176.000 0.318 0.000 0.978 85 Q CA 1.148 57.149 55.803 0.330 0.000 0.844 85 Q CB 0.024 29.082 28.738 0.535 0.000 0.898 85 Q HN 0.333 nan 8.270 nan 0.000 0.426 86 L N 0.367 121.773 121.223 0.305 0.000 2.046 86 L HA -0.212 4.126 4.340 -0.003 0.000 0.208 86 L C 2.399 179.365 176.870 0.160 0.000 1.077 86 L CA 1.426 56.417 54.840 0.252 0.000 0.747 86 L CB -0.287 41.889 42.059 0.195 0.000 0.896 86 L HN 0.332 nan 8.230 nan 0.000 0.432 87 E N -0.238 120.030 120.200 0.112 0.000 2.077 87 E HA -0.240 4.108 4.350 -0.003 0.000 0.193 87 E C 1.700 178.344 176.600 0.072 0.000 0.989 87 E CA 1.281 57.708 56.400 0.046 0.000 0.800 87 E CB 0.128 29.813 29.700 -0.026 0.000 0.746 87 E HN 0.405 nan 8.360 nan 0.000 0.452 88 D N -0.006 120.458 120.400 0.106 0.000 2.178 88 D HA -0.128 4.510 4.640 -0.003 0.000 0.201 88 D C 1.772 178.139 176.300 0.112 0.000 0.980 88 D CA 0.898 54.962 54.000 0.106 0.000 0.842 88 D CB 0.087 40.962 40.800 0.125 0.000 0.948 88 D HN 0.225 nan 8.370 nan 0.000 0.472 89 L N -0.363 120.944 121.223 0.140 0.000 2.463 89 L HA 0.064 4.402 4.340 -0.003 0.000 0.219 89 L C 2.191 179.133 176.870 0.120 0.000 1.088 89 L CA 1.003 55.926 54.840 0.139 0.000 0.849 89 L CB 0.003 42.164 42.059 0.171 0.000 1.012 89 L HN 0.057 nan 8.230 nan 0.000 0.468 90 T N -4.400 110.215 114.554 0.102 0.000 2.990 90 T HA 0.204 4.552 4.350 -0.003 0.000 0.250 90 T C 1.518 176.249 174.700 0.052 0.000 1.041 90 T CA 0.624 62.773 62.100 0.082 0.000 1.010 90 T CB 0.749 69.660 68.868 0.072 0.000 1.003 90 T HN 0.347 nan 8.240 nan 0.000 0.499 91 G N 1.571 110.398 108.800 0.044 0.000 2.168 91 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.263 91 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.263 91 G C -0.029 174.873 174.900 0.003 0.000 0.977 91 G CA 0.559 45.675 45.100 0.026 0.000 0.659 91 G HN 0.679 nan 8.290 nan 0.000 0.533 92 L N -0.509 120.707 121.223 -0.012 0.000 2.416 92 L HA 0.748 5.087 4.340 -0.003 0.000 0.262 92 L C 0.531 177.355 176.870 -0.077 0.000 1.093 92 L CA -1.088 53.723 54.840 -0.047 0.000 0.801 92 L CB 1.001 43.017 42.059 -0.071 0.000 1.191 92 L HN 0.083 nan 8.230 nan 0.000 0.459 93 E N 1.120 121.263 120.200 -0.095 0.000 2.197 93 E HA 0.417 4.766 4.350 -0.003 0.000 0.281 93 E C -0.544 175.954 176.600 -0.170 0.000 0.995 93 E CA -0.039 56.293 56.400 -0.113 0.000 0.808 93 E CB 1.018 30.687 29.700 -0.051 0.000 1.093 93 E HN 0.489 nan 8.360 nan 0.000 0.394 94 L N 4.029 125.125 121.223 -0.213 0.000 3.510 94 L HA 0.248 4.586 4.340 -0.003 0.000 0.324 94 L C 0.532 177.427 176.870 0.042 0.000 1.307 94 L CA -0.145 54.589 54.840 -0.177 0.000 1.011 94 L CB 0.085 42.038 42.059 -0.176 0.000 1.422 94 L HN 0.679 nan 8.230 nan 0.000 0.617 95 H N 0.213 119.340 119.070 0.096 0.000 2.547 95 H HA 0.109 4.663 4.556 -0.003 0.000 0.272 95 H C 0.202 175.614 175.328 0.140 0.000 0.989 95 H CA 0.557 56.681 56.048 0.127 0.000 1.214 95 H CB 0.690 30.504 29.762 0.086 0.000 1.389 95 H HN 0.188 nan 8.280 nan 0.000 0.577 96 E N 0.625 120.948 120.200 0.205 0.000 3.935 96 E HA 0.269 4.617 4.350 -0.003 0.000 0.226 96 E C 0.383 177.041 176.600 0.097 0.000 1.220 96 E CA 0.117 56.610 56.400 0.154 0.000 1.226 96 E CB 0.850 30.612 29.700 0.103 0.000 1.237 96 E HN 0.542 nan 8.360 nan 0.000 0.417 97 G N 0.204 109.112 108.800 0.180 0.000 2.660 97 G HA2 0.180 4.138 3.960 -0.003 0.000 0.215 97 G HA3 0.180 4.138 3.960 -0.003 0.000 0.215 97 G C 0.011 174.574 174.900 -0.561 0.000 1.345 97 G CA -0.187 44.939 45.100 0.044 0.000 0.877 97 G HN 0.850 nan 8.290 nan 0.000 0.549 98 G N -1.480 106.848 108.800 -0.787 0.000 2.358 98 G HA2 0.651 4.609 3.960 -0.003 0.000 0.303 98 G HA3 0.651 4.609 3.960 -0.003 0.000 0.303 98 G C -3.303 171.202 174.900 -0.658 0.000 1.537 98 G CA 0.354 44.884 45.100 -0.950 0.000 0.928 98 G HN 1.112 nan 8.290 nan 0.000 0.656 99 P HA 0.256 nan 4.420 nan 0.000 0.274 99 P C -1.720 175.501 177.300 -0.131 0.000 1.470 99 P CA -1.324 61.656 63.100 -0.201 0.000 1.001 99 P CB 1.620 33.230 31.700 -0.149 0.000 1.332 100 P HA -0.297 nan 4.420 nan 0.000 0.217 100 P C 1.379 178.696 177.300 0.028 0.000 1.158 100 P CA 1.907 65.052 63.100 0.076 0.000 0.887 100 P CB -0.139 31.614 31.700 0.089 0.000 0.792 101 A N 0.274 123.088 122.820 -0.009 0.000 1.892 101 A HA -0.183 4.135 4.320 -0.003 0.000 0.218 101 A C 2.598 180.206 177.584 0.042 0.000 1.188 101 A CA 1.969 54.000 52.037 -0.011 0.000 0.631 101 A CB -1.581 17.378 19.000 -0.068 0.000 0.822 101 A HN 0.145 nan 8.150 nan 0.000 0.447 102 L N -0.484 120.747 121.223 0.013 0.000 1.994 102 L HA -0.183 4.155 4.340 -0.003 0.000 0.208 102 L C 2.562 179.503 176.870 0.118 0.000 1.071 102 L CA 1.510 56.393 54.840 0.072 0.000 0.745 102 L CB -1.074 40.986 42.059 0.001 0.000 0.892 102 L HN 0.266 nan 8.230 nan 0.000 0.431 103 V N 0.593 120.535 119.914 0.047 0.000 2.278 103 V HA -0.345 3.774 4.120 -0.003 0.000 0.251 103 V C 2.343 178.513 176.094 0.127 0.000 1.062 103 V CA 2.186 64.532 62.300 0.076 0.000 1.038 103 V CB -0.545 31.345 31.823 0.113 0.000 0.646 103 V HN 0.365 nan 8.190 nan 0.000 0.447 104 I N -1.582 119.071 120.570 0.139 0.000 2.439 104 I HA -0.231 3.937 4.170 -0.003 0.000 0.251 104 I C 2.351 178.609 176.117 0.236 0.000 1.139 104 I CA 1.577 62.982 61.300 0.175 0.000 1.438 104 I CB -0.319 37.773 38.000 0.153 0.000 1.085 104 I HN 0.496 nan 8.210 nan 0.000 0.427 105 W N 2.229 123.535 121.300 0.011 0.000 2.381 105 W HA -0.195 4.463 4.660 -0.002 0.000 0.301 105 W C 1.816 178.361 176.519 0.043 0.000 1.205 105 W CA 1.076 58.428 57.345 0.012 0.000 1.285 105 W CB -0.081 29.377 29.460 -0.003 0.000 1.133 105 W HN 0.154 nan 8.180 nan 0.000 0.521 106 N N 1.009 119.808 118.700 0.166 0.000 2.550 106 N HA -0.096 4.642 4.740 -0.003 0.000 0.186 106 N C 1.195 176.768 175.510 0.104 0.000 1.110 106 N CA 1.513 54.613 53.050 0.082 0.000 0.912 106 N CB -0.469 38.085 38.487 0.112 0.000 0.968 106 N HN 0.437 nan 8.380 nan 0.000 0.448 107 I N -2.731 117.839 120.570 -0.000 0.000 3.947 107 I HA 0.214 4.382 4.170 -0.003 0.000 0.327 107 I C 1.287 177.208 176.117 -0.328 0.000 1.519 107 I CA -0.359 60.815 61.300 -0.210 0.000 1.122 107 I CB 0.270 38.160 38.000 -0.185 0.000 1.146 107 I HN -0.108 nan 8.210 nan 0.000 0.442 108 K N 1.946 122.239 120.400 -0.179 0.000 2.032 108 K HA -0.244 4.074 4.320 -0.003 0.000 0.209 108 K C 1.933 178.411 176.600 -0.203 0.000 1.048 108 K CA 2.127 58.299 56.287 -0.192 0.000 0.927 108 K CB -1.065 31.289 32.500 -0.243 0.000 0.712 108 K HN 0.596 nan 8.250 nan 0.000 0.441 109 H N 1.343 120.295 119.070 -0.196 0.000 2.518 109 H HA -0.039 4.515 4.556 -0.003 0.000 0.292 109 H C 1.686 176.956 175.328 -0.097 0.000 1.068 109 H CA 1.034 56.998 56.048 -0.141 0.000 1.275 109 H CB -0.435 29.250 29.762 -0.127 0.000 1.375 109 H HN 0.287 nan 8.280 nan 0.000 0.563 110 L N 0.355 121.221 121.223 -0.596 0.000 2.513 110 L HA 0.230 4.568 4.340 -0.003 0.000 0.222 110 L C 0.638 177.378 176.870 -0.217 0.000 1.096 110 L CA -0.049 54.553 54.840 -0.396 0.000 0.857 110 L CB 0.188 41.893 42.059 -0.589 0.000 1.026 110 L HN 0.020 nan 8.230 nan 0.000 0.469 111 L N -0.768 120.298 121.223 -0.262 0.000 2.357 111 L HA 0.151 4.489 4.340 -0.003 0.000 0.273 111 L C 1.441 178.245 176.870 -0.111 0.000 1.080 111 L CA -0.381 54.343 54.840 -0.194 0.000 0.803 111 L CB 1.087 42.977 42.059 -0.282 0.000 1.174 111 L HN 0.021 nan 8.230 nan 0.000 0.443 112 H N 0.176 119.179 119.070 -0.112 0.000 2.462 112 H HA 0.005 4.559 4.556 -0.003 0.000 0.292 112 H C 0.292 175.563 175.328 -0.095 0.000 1.049 112 H CA 0.810 56.807 56.048 -0.085 0.000 1.334 112 H CB 0.268 29.983 29.762 -0.078 0.000 1.404 112 H HN 0.552 nan 8.280 nan 0.000 0.544 113 T N 0.777 115.056 114.554 -0.458 0.000 2.882 113 T HA 0.425 4.773 4.350 -0.003 0.000 0.287 113 T C 0.584 175.124 174.700 -0.267 0.000 0.992 113 T CA -0.131 61.713 62.100 -0.426 0.000 1.076 113 T CB 1.325 70.069 68.868 -0.207 0.000 0.961 113 T HN 0.576 nan 8.240 nan 0.000 0.490 114 G N 1.952 110.626 108.800 -0.210 0.000 2.442 114 G HA2 0.479 4.437 3.960 -0.003 0.000 0.249 114 G HA3 0.479 4.437 3.960 -0.003 0.000 0.249 114 G C -0.623 174.231 174.900 -0.076 0.000 1.263 114 G CA -0.397 44.627 45.100 -0.127 0.000 0.846 114 G HN 0.596 nan 8.290 nan 0.000 0.555 115 I N 2.345 122.886 120.570 -0.048 0.000 2.503 115 I HA 0.433 4.601 4.170 -0.003 0.000 0.282 115 I C 0.635 176.834 176.117 0.138 0.000 1.059 115 I CA -0.452 60.866 61.300 0.030 0.000 1.081 115 I CB 0.771 38.794 38.000 0.038 0.000 1.210 115 I HN 0.648 nan 8.210 nan 0.000 0.450 116 G N 4.306 113.195 108.800 0.147 0.000 3.257 116 G HA2 0.805 4.763 3.960 -0.003 0.000 0.205 116 G HA3 0.805 4.763 3.960 -0.003 0.000 0.205 116 G C -0.447 174.533 174.900 0.133 0.000 1.234 116 G CA -0.137 45.092 45.100 0.214 0.000 0.918 116 G HN 0.510 nan 8.290 nan 0.000 0.602 117 T N -4.076 110.515 114.554 0.062 0.000 2.858 117 T HA 0.614 4.962 4.350 -0.003 0.000 0.285 117 T C 1.496 176.230 174.700 0.057 0.000 1.052 117 T CA 0.648 62.737 62.100 -0.018 0.000 1.009 117 T CB 1.377 70.211 68.868 -0.057 0.000 1.241 117 T HN 1.105 nan 8.240 nan 0.000 0.542 118 A N 0.869 123.774 122.820 0.142 0.000 1.902 118 A HA 0.041 4.359 4.320 -0.003 0.000 0.217 118 A C 2.491 180.166 177.584 0.151 0.000 1.181 118 A CA 2.145 54.342 52.037 0.266 0.000 0.623 118 A CB -1.534 17.634 19.000 0.278 0.000 0.818 118 A HN 0.813 nan 8.150 nan 0.000 0.443 119 S N -0.552 115.204 115.700 0.094 0.000 2.383 119 S HA -0.038 4.430 4.470 -0.003 0.000 0.227 119 S C 1.078 175.722 174.600 0.073 0.000 1.026 119 S CA 0.855 59.098 58.200 0.071 0.000 0.981 119 S CB -0.098 63.130 63.200 0.047 0.000 0.818 119 S HN 0.545 nan 8.310 nan 0.000 0.472 120 R N 1.427 121.972 120.500 0.075 0.000 2.505 120 R HA 0.328 4.667 4.340 -0.003 0.000 0.284 120 R C -2.941 173.406 176.300 0.080 0.000 1.324 120 R CA -1.867 54.279 56.100 0.077 0.000 1.432 120 R CB 1.104 31.455 30.300 0.085 0.000 1.107 120 R HN 0.216 nan 8.270 nan 0.000 0.587 121 P HA 0.054 nan 4.420 nan 0.000 0.273 121 P C -0.328 177.002 177.300 0.049 0.000 1.258 121 P CA -0.118 63.027 63.100 0.076 0.000 0.802 121 P CB 0.692 32.454 31.700 0.104 0.000 1.040 122 S N -2.089 113.631 115.700 0.033 0.000 2.758 122 S HA -0.008 4.460 4.470 -0.003 0.000 0.278 122 S C 0.665 175.264 174.600 -0.001 0.000 0.905 122 S CA -0.527 57.683 58.200 0.016 0.000 0.960 122 S CB -0.639 62.563 63.200 0.004 0.000 1.211 122 S HN 0.517 nan 8.310 nan 0.000 0.462 123 E N -0.034 120.170 120.200 0.005 0.000 2.335 123 E HA -0.276 4.072 4.350 -0.003 0.000 0.236 123 E C 0.331 176.920 176.600 -0.019 0.000 1.103 123 E CA 2.469 58.878 56.400 0.014 0.000 1.010 123 E CB -0.079 29.621 29.700 -0.000 0.000 0.859 123 E HN 0.395 nan 8.360 nan 0.000 0.473 124 V N -0.853 119.020 119.914 -0.067 0.000 2.769 124 V HA 0.318 4.436 4.120 -0.003 0.000 0.312 124 V C -0.402 175.536 176.094 -0.259 0.000 1.061 124 V CA -0.820 61.389 62.300 -0.153 0.000 0.931 124 V CB 2.040 33.824 31.823 -0.066 0.000 1.010 124 V HN 0.256 nan 8.190 nan 0.000 0.433 125 C N 2.532 121.476 119.300 -0.593 0.000 2.898 125 C HA 0.803 5.261 4.460 -0.003 0.000 0.304 125 C C -0.233 174.361 174.990 -0.661 0.000 1.237 125 C CA -0.987 57.633 59.018 -0.664 0.000 1.529 125 C CB 1.401 28.575 27.740 -0.944 0.000 2.021 125 C HN 0.805 nan 8.230 nan 0.000 0.474 126 V N 0.718 120.440 119.914 -0.319 0.000 2.417 126 V HA 0.777 4.895 4.120 -0.003 0.000 0.291 126 V C 0.336 176.376 176.094 -0.091 0.000 1.024 126 V CA -0.566 61.605 62.300 -0.215 0.000 0.861 126 V CB 0.669 32.343 31.823 -0.249 0.000 0.985 126 V HN 1.152 nan 8.190 nan 0.000 0.436 127 V N 2.011 121.948 119.914 0.039 0.000 3.378 127 V HA 0.206 4.324 4.120 -0.003 0.000 0.289 127 V C 0.722 176.812 176.094 -0.007 0.000 1.269 127 V CA 1.213 63.574 62.300 0.101 0.000 1.372 127 V CB 0.181 32.035 31.823 0.053 0.000 1.017 127 V HN 1.386 nan 8.190 nan 0.000 0.518 128 D N -1.255 119.151 120.400 0.009 0.000 2.672 128 D HA 0.275 4.913 4.640 -0.003 0.000 0.321 128 D C 0.819 177.110 176.300 -0.016 0.000 1.496 128 D CA 0.587 54.568 54.000 -0.031 0.000 0.901 128 D CB 0.180 40.958 40.800 -0.036 0.000 1.441 128 D HN 1.817 nan 8.370 nan 0.000 0.423 129 G N -0.082 108.716 108.800 -0.004 0.000 2.278 129 G HA2 -0.207 3.752 3.960 -0.003 0.000 0.210 129 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.210 129 G C 0.344 175.247 174.900 0.004 0.000 1.000 129 G CA 0.027 45.125 45.100 -0.004 0.000 0.635 129 G HN 0.375 nan 8.290 nan 0.000 0.495 130 T N 3.341 117.903 114.554 0.014 0.000 2.769 130 T HA 0.394 4.742 4.350 -0.003 0.000 0.293 130 T C -0.006 174.696 174.700 0.003 0.000 0.931 130 T CA -0.069 62.040 62.100 0.015 0.000 1.139 130 T CB 0.769 69.657 68.868 0.032 0.000 0.881 130 T HN 0.271 nan 8.240 nan 0.000 0.532 131 D N 4.209 124.607 120.400 -0.004 0.000 2.493 131 D HA 0.028 4.666 4.640 -0.003 0.000 0.240 131 D C 0.193 176.479 176.300 -0.024 0.000 1.142 131 D CA 0.415 54.408 54.000 -0.011 0.000 0.872 131 D CB 0.504 41.296 40.800 -0.012 0.000 1.173 131 D HN 0.261 nan 8.370 nan 0.000 0.467 132 M N 1.531 121.115 119.600 -0.027 0.000 2.508 132 M HA 0.328 4.806 4.480 -0.003 0.000 0.327 132 M C -0.397 175.881 176.300 -0.037 0.000 1.160 132 M CA -0.693 54.582 55.300 -0.042 0.000 0.980 132 M CB 1.542 34.116 32.600 -0.044 0.000 1.693 132 M HN 0.290 nan 8.290 nan 0.000 0.452 133 C N 2.103 121.356 119.300 -0.079 0.000 2.455 133 C HA 0.431 4.889 4.460 -0.003 0.000 0.320 133 C C 2.088 176.922 174.990 -0.261 0.000 1.226 133 C CA -0.759 58.186 59.018 -0.122 0.000 1.569 133 C CB 1.095 28.775 27.740 -0.100 0.000 2.200 133 C HN 0.977 nan 8.230 nan 0.000 0.491 134 L N 2.034 123.083 121.223 -0.290 0.000 2.369 134 L HA -0.238 4.100 4.340 -0.003 0.000 0.220 134 L C 2.272 178.870 176.870 -0.454 0.000 1.119 134 L CA 1.663 56.216 54.840 -0.480 0.000 0.780 134 L CB -0.294 41.566 42.059 -0.332 0.000 0.906 134 L HN 0.947 nan 8.230 nan 0.000 0.442 135 A N -1.493 121.175 122.820 -0.253 0.000 2.251 135 A HA -0.052 4.266 4.320 -0.003 0.000 0.209 135 A C 1.405 178.960 177.584 -0.048 0.000 1.187 135 A CA 0.471 52.452 52.037 -0.092 0.000 0.823 135 A CB -0.199 18.770 19.000 -0.053 0.000 0.846 135 A HN 0.279 nan 8.150 nan 0.000 0.486 136 D N -0.627 119.605 120.400 -0.280 0.000 2.340 136 D HA 0.234 4.872 4.640 -0.003 0.000 0.220 136 D C 0.050 176.403 176.300 0.089 0.000 1.039 136 D CA 0.676 54.643 54.000 -0.055 0.000 0.866 136 D CB 0.107 40.867 40.800 -0.067 0.000 0.913 136 D HN 0.572 nan 8.370 nan 0.000 0.523 137 F N -2.216 117.807 119.950 0.122 0.000 3.052 137 F HA 0.351 4.876 4.527 -0.003 0.000 0.323 137 F C 0.388 175.999 175.800 -0.315 0.000 1.178 137 F CA -1.130 56.685 58.000 -0.309 0.000 0.892 137 F CB 0.484 39.428 39.000 -0.094 0.000 1.416 137 F HN -0.193 nan 8.300 nan 0.000 0.488 138 H N -0.760 118.209 119.070 -0.169 0.000 3.058 138 H HA 0.896 5.450 4.556 -0.003 0.000 0.266 138 H C -0.305 174.984 175.328 -0.065 0.000 1.135 138 H CA -0.126 55.804 56.048 -0.197 0.000 1.174 138 H CB 0.577 30.056 29.762 -0.472 0.000 1.581 138 H HN 0.935 nan 8.280 nan 0.000 0.553 139 A N -0.254 122.640 122.820 0.124 0.000 2.567 139 A HA 0.740 5.059 4.320 -0.003 0.000 0.291 139 A C -0.421 177.178 177.584 0.025 0.000 1.048 139 A CA -0.328 51.724 52.037 0.025 0.000 0.661 139 A CB 0.879 19.597 19.000 -0.470 0.000 1.288 139 A HN 0.900 nan 8.150 nan 0.000 0.424 140 G N -0.944 107.871 108.800 0.026 0.000 2.323 140 G HA2 0.537 4.495 3.960 -0.003 0.000 0.291 140 G HA3 0.537 4.495 3.960 -0.003 0.000 0.291 140 G C -1.811 172.964 174.900 -0.209 0.000 1.278 140 G CA -0.285 44.690 45.100 -0.209 0.000 0.860 140 G HN 1.038 nan 8.290 nan 0.000 0.504 141 I N 0.537 120.832 120.570 -0.459 0.000 2.433 141 I HA 0.620 4.789 4.170 -0.003 0.000 0.292 141 I C -0.884 174.930 176.117 -0.505 0.000 1.001 141 I CA -0.536 60.616 61.300 -0.247 0.000 1.119 141 I CB 1.573 39.521 38.000 -0.086 0.000 1.289 141 I HN 0.304 nan 8.210 nan 0.000 0.438 142 F N 4.780 124.781 119.950 0.085 0.000 2.631 142 F HA 0.499 5.024 4.527 -0.003 0.000 0.328 142 F C -0.110 175.741 175.800 0.086 0.000 1.067 142 F CA -0.880 57.191 58.000 0.119 0.000 0.969 142 F CB 1.225 40.395 39.000 0.282 0.000 1.332 142 F HN 0.163 nan 8.300 nan 0.000 0.490 143 L N 2.181 123.608 121.223 0.339 0.000 2.397 143 L HA 0.269 4.607 4.340 -0.003 0.000 0.263 143 L C 0.021 177.043 176.870 0.254 0.000 1.136 143 L CA -0.222 54.743 54.840 0.208 0.000 1.019 143 L CB 0.043 42.196 42.059 0.157 0.000 1.352 143 L HN 0.454 nan 8.230 nan 0.000 0.420 144 K N 3.317 123.841 120.400 0.207 0.000 2.167 144 K HA 0.404 4.722 4.320 -0.003 0.000 0.275 144 K C 0.463 177.195 176.600 0.221 0.000 1.103 144 K CA 0.518 56.939 56.287 0.224 0.000 0.963 144 K CB 0.150 32.614 32.500 -0.058 0.000 1.243 144 K HN 0.684 nan 8.250 nan 0.000 0.407 145 G N 2.140 111.054 108.800 0.190 0.000 2.660 145 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.247 145 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.247 145 G C -1.258 173.715 174.900 0.121 0.000 1.328 145 G CA -0.746 44.433 45.100 0.132 0.000 0.884 145 G HN 0.549 nan 8.290 nan 0.000 0.531 146 Q N 0.815 120.668 119.800 0.089 0.000 2.274 146 Q HA 0.556 4.894 4.340 -0.003 0.000 0.256 146 Q C 0.693 176.746 176.000 0.089 0.000 0.927 146 Q CA 0.972 56.820 55.803 0.075 0.000 0.939 146 Q CB 0.220 28.987 28.738 0.048 0.000 1.201 146 Q HN 0.813 nan 8.270 nan 0.000 0.426 147 E N 1.784 122.037 120.200 0.089 0.000 2.596 147 E HA -0.283 4.065 4.350 -0.003 0.000 0.272 147 E C -1.063 175.641 176.600 0.174 0.000 1.039 147 E CA 0.609 57.066 56.400 0.095 0.000 0.804 147 E CB -1.694 28.049 29.700 0.071 0.000 1.373 147 E HN 0.728 nan 8.360 nan 0.000 0.404 148 H N -0.997 118.102 119.070 0.049 0.000 3.079 148 H HA 0.726 5.280 4.556 -0.003 0.000 0.356 148 H C -1.542 173.822 175.328 0.060 0.000 1.221 148 H CA 0.252 56.331 56.048 0.053 0.000 1.185 148 H CB 1.697 31.477 29.762 0.031 0.000 1.882 148 H HN 0.171 nan 8.280 nan 0.000 0.543 149 A N 2.828 125.225 122.820 -0.706 0.000 2.498 149 A HA 0.794 5.113 4.320 -0.003 0.000 0.298 149 A C -1.082 176.193 177.584 -0.515 0.000 1.075 149 A CA -0.014 51.782 52.037 -0.402 0.000 0.714 149 A CB 1.105 20.023 19.000 -0.136 0.000 1.299 149 A HN 1.114 nan 8.150 nan 0.000 0.407 150 V N -1.572 118.216 119.914 -0.210 0.000 3.202 150 V HA 0.901 5.019 4.120 -0.003 0.000 0.306 150 V C -1.035 175.105 176.094 0.078 0.000 1.283 150 V CA -0.899 61.321 62.300 -0.133 0.000 1.065 150 V CB 1.593 33.263 31.823 -0.254 0.000 1.079 150 V HN 1.385 nan 8.190 nan 0.000 0.448 151 F N 1.258 121.171 119.950 -0.061 0.000 2.480 151 F HA 0.941 5.466 4.527 -0.003 0.000 0.329 151 F C -0.005 175.888 175.800 0.155 0.000 1.091 151 F CA -0.380 57.652 58.000 0.053 0.000 0.972 151 F CB 1.447 40.440 39.000 -0.012 0.000 1.150 151 F HN 1.101 nan 8.300 nan 0.000 0.467 152 A N 4.250 126.707 122.820 -0.605 0.000 2.422 152 A HA 0.784 5.102 4.320 -0.003 0.000 0.302 152 A C -1.284 176.009 177.584 -0.485 0.000 1.041 152 A CA -0.281 51.617 52.037 -0.232 0.000 0.708 152 A CB 0.610 19.898 19.000 0.480 0.000 1.257 152 A HN 1.375 nan 8.150 nan 0.000 0.414 153 C N 0.095 119.169 119.300 -0.377 0.000 2.994 153 C HA 0.806 5.264 4.460 -0.003 0.000 0.305 153 C C -0.390 174.272 174.990 -0.547 0.000 1.251 153 C CA -0.826 57.898 59.018 -0.490 0.000 1.478 153 C CB 0.655 28.124 27.740 -0.451 0.000 1.922 153 C HN 0.766 nan 8.230 nan 0.000 0.472 154 V N 3.578 123.064 119.914 -0.714 0.000 2.439 154 V HA 0.476 4.594 4.120 -0.003 0.000 0.271 154 V C 1.079 177.079 176.094 -0.158 0.000 1.040 154 V CA 1.131 63.038 62.300 -0.656 0.000 1.002 154 V CB 0.621 32.157 31.823 -0.479 0.000 1.000 154 V HN 1.180 nan 8.190 nan 0.000 0.477 155 T N 0.870 115.354 114.554 -0.116 0.000 2.940 155 T HA 0.329 4.677 4.350 -0.003 0.000 0.288 155 T C 1.317 175.997 174.700 -0.033 0.000 1.045 155 T CA 0.026 62.092 62.100 -0.057 0.000 1.018 155 T CB 1.644 70.411 68.868 -0.169 0.000 1.151 155 T HN 0.613 nan 8.240 nan 0.000 0.529 156 S N 0.763 116.438 115.700 -0.041 0.000 2.419 156 S HA -0.142 4.326 4.470 -0.003 0.000 0.235 156 S C 1.244 175.853 174.600 0.015 0.000 1.019 156 S CA 0.956 59.148 58.200 -0.015 0.000 0.982 156 S CB -0.767 62.416 63.200 -0.028 0.000 0.789 156 S HN 0.705 nan 8.310 nan 0.000 0.490 157 N N 1.998 120.710 118.700 0.019 0.000 2.322 157 N HA 0.345 5.083 4.740 -0.003 0.000 0.194 157 N C 0.870 176.520 175.510 0.234 0.000 1.126 157 N CA 0.825 53.958 53.050 0.138 0.000 0.845 157 N CB 0.394 39.016 38.487 0.225 0.000 0.976 157 N HN 0.714 nan 8.380 nan 0.000 0.475 158 G N 0.162 109.064 108.800 0.169 0.000 2.710 158 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.668 158 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.668 158 G C -1.052 174.015 174.900 0.279 0.000 1.320 158 G CA -0.930 44.279 45.100 0.183 0.000 0.860 158 G HN 0.231 nan 8.290 nan 0.000 0.538 159 W N -0.253 121.147 121.300 0.167 0.000 2.549 159 W HA 0.381 5.040 4.660 -0.002 0.000 0.343 159 W C 0.359 177.020 176.519 0.238 0.000 1.278 159 W CA 0.841 58.278 57.345 0.153 0.000 1.277 159 W CB -0.102 29.368 29.460 0.017 0.000 1.249 159 W HN 0.488 nan 8.180 nan 0.000 0.572 160 Y N 2.236 122.689 120.300 0.256 0.000 2.468 160 Y HA 0.646 5.195 4.550 -0.003 0.000 0.342 160 Y C 0.401 176.379 175.900 0.129 0.000 1.021 160 Y CA -1.448 56.767 58.100 0.191 0.000 1.079 160 Y CB 1.649 40.170 38.460 0.101 0.000 1.226 160 Y HN 0.379 nan 8.280 nan 0.000 0.460 161 A N 3.893 126.770 122.820 0.095 0.000 2.340 161 A HA 0.811 5.130 4.320 -0.003 0.000 0.331 161 A C -1.154 176.163 177.584 -0.444 0.000 1.140 161 A CA -0.698 51.240 52.037 -0.164 0.000 0.801 161 A CB 0.539 19.354 19.000 -0.308 0.000 1.234 161 A HN 0.689 nan 8.150 nan 0.000 0.469 162 I N 2.072 122.403 120.570 -0.398 0.000 2.464 162 I HA 0.222 4.390 4.170 -0.003 0.000 0.277 162 I C -1.068 174.830 176.117 -0.365 0.000 1.040 162 I CA -0.344 60.633 61.300 -0.538 0.000 1.153 162 I CB 1.380 39.110 38.000 -0.450 0.000 1.274 162 I HN 0.623 nan 8.210 nan 0.000 0.469 163 D N 6.332 126.478 120.400 -0.424 0.000 2.412 163 D HA 0.183 4.821 4.640 -0.003 0.000 0.224 163 D C 0.525 176.769 176.300 -0.094 0.000 1.093 163 D CA 0.177 54.061 54.000 -0.192 0.000 0.850 163 D CB 0.857 41.596 40.800 -0.102 0.000 1.046 163 D HN 0.492 nan 8.370 nan 0.000 0.507 164 D N 3.373 123.736 120.400 -0.061 0.000 4.581 164 D HA -0.314 4.324 4.640 -0.003 0.000 0.261 164 D C 0.336 176.615 176.300 -0.036 0.000 0.490 164 D CA 1.878 55.857 54.000 -0.035 0.000 1.265 164 D CB -0.498 40.312 40.800 0.017 0.000 0.776 164 D HN 0.714 nan 8.370 nan 0.000 0.351 165 E N 1.574 121.778 120.200 0.008 0.000 2.558 165 E HA 0.214 4.562 4.350 -0.003 0.000 0.205 165 E C -0.603 176.075 176.600 0.129 0.000 1.006 165 E CA -0.061 56.379 56.400 0.067 0.000 0.961 165 E CB 0.726 30.470 29.700 0.073 0.000 1.044 165 E HN 0.310 nan 8.360 nan 0.000 0.465 166 D N 0.292 120.722 120.400 0.050 0.000 2.819 166 D HA 0.268 4.906 4.640 -0.003 0.000 0.232 166 D C -0.882 175.391 176.300 -0.044 0.000 1.160 166 D CA -0.530 53.557 54.000 0.145 0.000 0.858 166 D CB 1.720 42.639 40.800 0.198 0.000 1.610 166 D HN -0.129 nan 8.370 nan 0.000 0.481 167 F N 1.841 121.763 119.950 -0.045 0.000 2.449 167 F HA 0.386 4.911 4.527 -0.003 0.000 0.342 167 F C -0.296 175.509 175.800 0.009 0.000 1.127 167 F CA -0.865 57.097 58.000 -0.062 0.000 0.975 167 F CB 0.890 39.966 39.000 0.127 0.000 1.146 167 F HN 0.195 nan 8.300 nan 0.000 0.444 168 Y N 1.129 121.515 120.300 0.143 0.000 2.571 168 Y HA 0.785 5.333 4.550 -0.003 0.000 0.341 168 Y C -3.394 172.294 175.900 -0.354 0.000 1.076 168 Y CA -4.196 53.854 58.100 -0.083 0.000 1.029 168 Y CB 0.551 38.995 38.460 -0.028 0.000 1.308 168 Y HN 0.235 nan 8.280 nan 0.000 0.461 169 P HA 0.131 nan 4.420 nan 0.000 0.269 169 P C -1.361 176.073 177.300 0.224 0.000 1.215 169 P CA 0.660 63.535 63.100 -0.374 0.000 0.780 169 P CB 0.408 31.947 31.700 -0.268 0.000 0.898 170 W N 0.862 122.161 121.300 -0.002 0.000 4.357 170 W HA 0.201 4.859 4.660 -0.003 0.000 0.273 170 W C -1.635 174.852 176.519 -0.053 0.000 1.282 170 W CA 0.002 57.362 57.345 0.024 0.000 1.334 170 W CB 0.426 29.970 29.460 0.140 0.000 1.166 170 W HN 0.050 nan 8.180 nan 0.000 0.494 171 T N 8.045 122.225 114.554 -0.623 0.000 2.929 171 T HA 0.309 4.657 4.350 -0.003 0.000 0.331 171 T C -2.005 171.889 174.700 -1.343 0.000 1.120 171 T CA -0.877 60.737 62.100 -0.809 0.000 0.973 171 T CB 0.702 69.274 68.868 -0.493 0.000 1.036 171 T HN 0.200 nan 8.240 nan 0.000 0.502 172 P HA 0.075 nan 4.420 nan 0.000 0.270 172 P C -0.662 176.013 177.300 -1.043 0.000 1.221 172 P CA -0.187 61.785 63.100 -1.879 0.000 0.788 172 P CB 0.765 31.130 31.700 -2.224 0.000 0.904 173 D N 1.232 121.244 120.400 -0.647 0.000 2.280 173 D HA 0.232 4.870 4.640 -0.003 0.000 0.236 173 D C -1.700 174.522 176.300 -0.131 0.000 1.082 173 D CA -2.657 51.146 54.000 -0.328 0.000 0.834 173 D CB 0.841 41.523 40.800 -0.197 0.000 1.100 173 D HN 0.001 nan 8.370 nan 0.000 0.486 174 P HA -0.197 nan 4.420 nan 0.000 0.218 174 P C 1.291 178.642 177.300 0.084 0.000 1.154 174 P CA 1.136 64.274 63.100 0.062 0.000 0.872 174 P CB 0.230 31.920 31.700 -0.017 0.000 0.790 175 S N -1.647 114.066 115.700 0.022 0.000 2.528 175 S HA -0.143 4.325 4.470 -0.003 0.000 0.244 175 S C 0.818 175.456 174.600 0.062 0.000 0.982 175 S CA 1.186 59.403 58.200 0.028 0.000 0.953 175 S CB -0.924 62.276 63.200 -0.001 0.000 0.754 175 S HN 0.084 nan 8.310 nan 0.000 0.529 176 D N 0.157 120.627 120.400 0.117 0.000 2.440 176 D HA 0.227 4.865 4.640 -0.003 0.000 0.216 176 D C -0.209 176.244 176.300 0.254 0.000 1.150 176 D CA -0.080 54.023 54.000 0.172 0.000 0.832 176 D CB 0.702 41.618 40.800 0.193 0.000 0.992 176 D HN 0.181 nan 8.370 nan 0.000 0.502 177 V N 1.050 121.097 119.914 0.222 0.000 2.686 177 V HA 0.158 4.277 4.120 -0.003 0.000 0.295 177 V C 0.846 176.911 176.094 -0.050 0.000 1.055 177 V CA 0.128 62.439 62.300 0.019 0.000 1.050 177 V CB 1.066 32.861 31.823 -0.048 0.000 0.984 177 V HN 0.076 nan 8.190 nan 0.000 0.482 178 L N 5.585 126.718 121.223 -0.151 0.000 2.541 178 L HA 0.367 4.705 4.340 -0.003 0.000 0.187 178 L C -0.177 176.637 176.870 -0.093 0.000 1.098 178 L CA 0.357 55.144 54.840 -0.087 0.000 0.846 178 L CB 0.348 42.359 42.059 -0.080 0.000 1.151 178 L HN 0.434 nan 8.230 nan 0.000 0.492 179 V N 0.060 119.869 119.914 -0.176 0.000 2.823 179 V HA 0.519 4.637 4.120 -0.003 0.000 0.312 179 V C -0.969 174.956 176.094 -0.282 0.000 1.072 179 V CA -0.706 61.462 62.300 -0.219 0.000 0.937 179 V CB 1.890 33.611 31.823 -0.169 0.000 1.013 179 V HN 0.216 nan 8.190 nan 0.000 0.430 180 F N 1.081 120.821 119.950 -0.351 0.000 2.686 180 F HA 0.860 5.385 4.527 -0.003 0.000 0.311 180 F C -1.070 174.569 175.800 -0.268 0.000 1.128 180 F CA -1.335 56.356 58.000 -0.515 0.000 0.946 180 F CB 1.745 40.188 39.000 -0.928 0.000 1.336 180 F HN 0.117 nan 8.300 nan 0.000 0.457 181 V N 3.560 123.433 119.914 -0.068 0.000 2.259 181 V HA 0.343 4.462 4.120 -0.003 0.000 0.267 181 V C -1.901 174.118 176.094 -0.125 0.000 1.051 181 V CA -1.677 60.561 62.300 -0.104 0.000 0.830 181 V CB 0.321 32.065 31.823 -0.132 0.000 1.080 181 V HN 0.655 nan 8.190 nan 0.000 0.467 182 P HA 0.043 nan 4.420 nan 0.000 0.286 182 P C -0.822 176.459 177.300 -0.032 0.000 1.278 182 P CA 0.227 63.437 63.100 0.183 0.000 0.785 182 P CB 0.844 32.739 31.700 0.325 0.000 1.269 183 Y N -2.250 118.179 120.300 0.216 0.000 2.631 183 Y HA 0.218 4.766 4.550 -0.003 0.000 0.328 183 Y C 1.087 177.096 175.900 0.181 0.000 1.118 183 Y CA -0.369 57.856 58.100 0.210 0.000 1.206 183 Y CB 0.256 38.799 38.460 0.138 0.000 1.337 183 Y HN 0.157 nan 8.280 nan 0.000 0.515 184 D N 1.989 122.611 120.400 0.370 0.000 2.671 184 D HA 0.023 4.661 4.640 -0.003 0.000 0.228 184 D C 0.176 176.585 176.300 0.181 0.000 1.102 184 D CA -0.036 54.108 54.000 0.240 0.000 1.044 184 D CB -0.434 40.496 40.800 0.217 0.000 1.113 184 D HN 0.498 nan 8.370 nan 0.000 0.480 194 A N 1.290 124.134 122.820 0.041 0.000 2.622 194 A HA -0.099 4.219 4.320 -0.003 0.000 0.236 194 A C 0.666 178.271 177.584 0.034 0.000 1.003 194 A CA 1.046 53.106 52.037 0.039 0.000 0.781 194 A CB -0.169 18.861 19.000 0.049 0.000 0.902 194 A HN 0.720 nan 8.150 nan 0.000 0.496 195 K N 2.010 122.428 120.400 0.029 0.000 2.057 195 K HA -0.113 4.205 4.320 -0.003 0.000 0.207 195 K C 1.896 178.512 176.600 0.028 0.000 1.049 195 K CA 1.417 57.720 56.287 0.025 0.000 0.931 195 K CB -0.419 32.094 32.500 0.021 0.000 0.714 195 K HN 0.543 nan 8.250 nan 0.000 0.440 196 V N 2.121 122.053 119.914 0.031 0.000 2.219 196 V HA -0.336 3.782 4.120 -0.003 0.000 0.248 196 V C 2.307 178.422 176.094 0.035 0.000 1.053 196 V CA 1.990 64.309 62.300 0.033 0.000 1.009 196 V CB -0.615 31.231 31.823 0.039 0.000 0.636 196 V HN 0.378 nan 8.190 nan 0.000 0.445 197 Q N -0.577 119.247 119.800 0.041 0.000 2.170 197 Q HA -0.121 4.217 4.340 -0.003 0.000 0.203 197 Q C 1.318 177.339 176.000 0.036 0.000 0.976 197 Q CA 0.553 56.382 55.803 0.042 0.000 0.858 197 Q CB -0.204 28.564 28.738 0.051 0.000 0.907 197 Q HN 0.477 nan 8.270 nan 0.000 0.433 198 R N 2.287 122.807 120.500 0.033 0.000 2.526 198 R HA -0.085 4.253 4.340 -0.003 0.000 0.319 198 R C -0.522 175.794 176.300 0.025 0.000 0.888 198 R CA 0.549 56.666 56.100 0.028 0.000 1.127 198 R CB 0.228 30.543 30.300 0.025 0.000 0.888 198 R HN 0.103 nan 8.270 nan 0.000 0.410 199 K N 5.689 126.103 120.400 0.025 0.000 2.278 199 K HA 0.084 4.402 4.320 -0.003 0.000 0.237 199 K C -0.138 176.473 176.600 0.019 0.000 1.229 199 K CA -0.077 56.223 56.287 0.022 0.000 1.155 199 K CB 0.070 32.583 32.500 0.022 0.000 1.590 199 K HN 0.410 nan 8.250 nan 0.000 0.290 200 L N 2.606 123.839 121.223 0.018 0.000 2.660 200 L HA -0.085 4.253 4.340 -0.003 0.000 0.272 200 L C 0.719 177.597 176.870 0.014 0.000 1.194 200 L CA 0.624 55.473 54.840 0.015 0.000 0.945 200 L CB -0.396 41.672 42.059 0.015 0.000 1.212 200 L HN 0.313 nan 8.230 nan 0.000 0.490 201 K N 0.000 120.408 120.400 0.013 0.000 2.780 201 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 201 K CA 0.000 56.294 56.287 0.012 0.000 0.838 201 K CB 0.000 32.507 32.500 0.011 0.000 1.064 201 K HN 0.000 nan 8.250 nan 0.000 0.543