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 2wmc_1_C DATA FIRST_RESID 52 DATA SEQUENCE PHLLENSWTF WFDTPAAKSK XAAWGSSMRP IYTFSTVEEF WSIYNNIHHP DATA SEQUENCE GKLAVGADFY CFKHKIEPKW EDPICANGGK WTANYPKGKS DTSWLYTLLA DATA SEQUENCE MIGEQFDHGD EICGAVVNVR GRAEKISIWT KNASNEAAQV SIGKQWKEFL DATA SEQUENCE DYNETMGFIF HDDARXXXXN AKNKYVV 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 52 P HA 0.000 nan 4.420 nan 0.000 0.216 52 P C 0.000 177.200 177.300 -0.166 0.000 1.155 52 P CA 0.000 63.066 63.100 -0.056 0.000 0.800 52 P CB 0.000 31.732 31.700 0.053 0.000 0.726 53 H N 0.473 119.596 119.070 0.088 0.000 2.641 53 H HA 0.421 4.977 4.556 -0.000 0.000 0.295 53 H C 0.022 175.410 175.328 0.100 0.000 1.070 53 H CA -0.513 55.584 56.048 0.082 0.000 1.257 53 H CB 0.431 30.241 29.762 0.080 0.000 1.393 53 H HN 0.078 nan 8.280 nan 0.000 0.464 54 L N 3.893 125.210 121.223 0.157 0.000 2.499 54 L HA 0.002 4.342 4.340 -0.000 0.000 0.273 54 L C 0.238 177.200 176.870 0.153 0.000 1.195 54 L CA 0.550 55.472 54.840 0.137 0.000 0.882 54 L CB -0.114 41.998 42.059 0.088 0.000 1.133 54 L HN 0.528 nan 8.230 nan 0.000 0.483 55 L N 2.852 124.175 121.223 0.167 0.000 2.439 55 L HA 0.175 4.515 4.340 -0.000 0.000 0.261 55 L C 1.492 178.447 176.870 0.141 0.000 1.153 55 L CA -0.353 54.593 54.840 0.177 0.000 0.808 55 L CB 0.458 42.673 42.059 0.260 0.000 1.126 55 L HN 0.675 nan 8.230 nan 0.000 0.460 56 E N 0.458 120.745 120.200 0.144 0.000 2.150 56 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 56 E C -0.010 176.627 176.600 0.062 0.000 0.985 56 E CA 0.856 57.314 56.400 0.096 0.000 0.814 56 E CB 0.251 30.010 29.700 0.097 0.000 0.752 56 E HN 0.485 nan 8.360 nan 0.000 0.466 57 N N -0.496 118.263 118.700 0.097 0.000 2.262 57 N HA 0.217 4.957 4.740 -0.000 0.000 0.295 57 N C -1.306 174.129 175.510 -0.124 0.000 1.161 57 N CA -0.307 52.683 53.050 -0.099 0.000 0.767 57 N CB 2.264 40.536 38.487 -0.358 0.000 1.499 57 N HN -0.178 nan 8.380 nan 0.000 0.476 58 S N 0.488 116.021 115.700 -0.277 0.000 2.554 58 S HA 0.515 4.985 4.470 -0.000 0.000 0.278 58 S C -0.966 173.295 174.600 -0.565 0.000 1.242 58 S CA -0.418 57.610 58.200 -0.286 0.000 1.051 58 S CB 0.554 63.594 63.200 -0.267 0.000 0.986 58 S HN 0.331 nan 8.310 nan 0.000 0.502 59 W N 0.515 121.465 121.300 -0.582 0.000 2.844 59 W HA 0.494 5.153 4.660 -0.001 0.000 0.340 59 W C -0.503 175.669 176.519 -0.579 0.000 1.093 59 W CA -0.617 56.364 57.345 -0.607 0.000 1.212 59 W CB 1.375 30.314 29.460 -0.867 0.000 1.422 59 W HN 0.322 nan 8.180 nan 0.000 0.515 60 T N 2.697 117.289 114.554 0.064 0.000 2.840 60 T HA 0.433 4.783 4.350 -0.000 0.000 0.287 60 T C -1.030 173.814 174.700 0.241 0.000 0.991 60 T CA -0.612 61.545 62.100 0.095 0.000 0.964 60 T CB 0.434 69.363 68.868 0.100 0.000 0.954 60 T HN -0.039 nan 8.240 nan 0.000 0.438 61 F N 2.662 122.844 119.950 0.387 0.000 2.467 61 F HA 0.485 5.012 4.527 -0.000 0.000 0.362 61 F C -0.249 175.562 175.800 0.018 0.000 1.090 61 F CA -0.889 57.343 58.000 0.386 0.000 1.202 61 F CB 0.419 39.711 39.000 0.488 0.000 1.113 61 F HN 0.505 nan 8.300 nan 0.000 0.541 62 W N 4.301 125.698 121.300 0.161 0.000 2.761 62 W HA 0.553 5.213 4.660 -0.001 0.000 0.340 62 W C -1.173 175.205 176.519 -0.236 0.000 1.072 62 W CA -0.968 56.349 57.345 -0.047 0.000 1.215 62 W CB 1.060 30.409 29.460 -0.185 0.000 1.420 62 W HN 0.138 nan 8.180 nan 0.000 0.519 63 F N 2.897 122.768 119.950 -0.132 0.000 2.518 63 F HA 0.394 4.921 4.527 -0.000 0.000 0.323 63 F C -1.000 174.779 175.800 -0.034 0.000 1.129 63 F CA -1.861 56.017 58.000 -0.203 0.000 0.920 63 F CB 1.354 40.264 39.000 -0.151 0.000 1.160 63 F HN 0.195 nan 8.300 nan 0.000 0.440 64 D N 3.263 123.719 120.400 0.094 0.000 2.481 64 D HA 0.305 4.944 4.640 -0.000 0.000 0.246 64 D C -0.552 175.533 176.300 -0.358 0.000 1.109 64 D CA 0.127 54.020 54.000 -0.178 0.000 0.845 64 D CB 1.740 42.498 40.800 -0.069 0.000 1.160 64 D HN 0.591 nan 8.370 nan 0.000 0.534 65 T N 0.770 115.006 114.554 -0.530 0.000 2.943 65 T HA 0.504 4.853 4.350 -0.000 0.000 0.284 65 T C -1.812 172.748 174.700 -0.234 0.000 1.015 65 T CA -1.640 60.157 62.100 -0.505 0.000 1.042 65 T CB 1.934 70.440 68.868 -0.604 0.000 1.055 65 T HN 0.052 nan 8.240 nan 0.000 0.500 66 P HA 0.035 nan 4.420 nan 0.000 0.221 66 P C 1.400 178.652 177.300 -0.079 0.000 1.150 66 P CA 0.890 63.944 63.100 -0.076 0.000 0.800 66 P CB -0.263 31.415 31.700 -0.036 0.000 0.787 67 A N 0.504 123.262 122.820 -0.103 0.000 1.898 67 A HA 0.095 4.415 4.320 -0.000 0.000 0.214 67 A C 2.397 179.924 177.584 -0.095 0.000 1.183 67 A CA 1.601 53.588 52.037 -0.083 0.000 0.622 67 A CB -1.374 17.578 19.000 -0.080 0.000 0.824 67 A HN 0.190 nan 8.150 nan 0.000 0.444 68 A N -0.206 122.532 122.820 -0.137 0.000 1.969 68 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 68 A C 2.067 179.575 177.584 -0.127 0.000 1.169 68 A CA 1.696 53.648 52.037 -0.143 0.000 0.635 68 A CB -0.316 18.565 19.000 -0.199 0.000 0.810 68 A HN 0.530 nan 8.150 nan 0.000 0.445 69 K N 0.258 120.586 120.400 -0.120 0.000 1.967 69 K HA -0.121 4.199 4.320 -0.000 0.000 0.212 69 K C 2.259 178.826 176.600 -0.055 0.000 1.044 69 K CA 1.657 57.888 56.287 -0.092 0.000 0.942 69 K CB -0.366 32.100 32.500 -0.057 0.000 0.726 69 K HN 0.580 nan 8.250 nan 0.000 0.440 70 S N 1.599 117.275 115.700 -0.039 0.000 2.559 70 S HA -0.170 4.300 4.470 -0.000 0.000 0.250 70 S C 0.518 175.103 174.600 -0.025 0.000 0.977 70 S CA 0.962 59.149 58.200 -0.022 0.000 0.958 70 S CB -0.607 62.582 63.200 -0.019 0.000 0.751 70 S HN 0.329 nan 8.310 nan 0.000 0.534 74 A N -0.346 122.476 122.820 0.003 0.000 2.327 74 A HA 0.521 4.841 4.320 -0.000 0.000 0.283 74 A C -0.254 177.351 177.584 0.036 0.000 1.127 74 A CA -0.362 51.697 52.037 0.037 0.000 0.810 74 A CB -0.009 19.006 19.000 0.025 0.000 1.066 74 A HN 1.059 nan 8.150 nan 0.000 0.492 75 W N 2.391 123.645 121.300 -0.077 0.000 2.322 75 W HA 0.387 5.047 4.660 -0.001 0.000 0.328 75 W C 1.203 177.635 176.519 -0.144 0.000 1.395 75 W CA 1.656 58.935 57.345 -0.110 0.000 1.267 75 W CB 0.319 29.696 29.460 -0.139 0.000 1.259 75 W HN 1.607 nan 8.180 nan 0.000 0.560 76 G N 3.005 111.130 108.800 -1.126 0.000 2.184 76 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.264 76 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.264 76 G C 1.115 175.696 174.900 -0.533 0.000 0.975 76 G CA 0.778 45.172 45.100 -1.178 0.000 0.642 76 G HN 1.123 nan 8.290 nan 0.000 0.536 77 S N 0.094 115.601 115.700 -0.322 0.000 2.561 77 S HA 0.150 4.620 4.470 -0.000 0.000 0.225 77 S C 2.208 176.704 174.600 -0.174 0.000 0.977 77 S CA 1.465 59.557 58.200 -0.180 0.000 0.926 77 S CB -0.116 63.022 63.200 -0.104 0.000 0.769 77 S HN 1.248 nan 8.310 nan 0.000 0.533 78 S N 0.725 116.276 115.700 -0.247 0.000 2.470 78 S HA 0.296 4.766 4.470 -0.000 0.000 0.222 78 S C 0.680 175.163 174.600 -0.196 0.000 1.024 78 S CA -0.298 57.776 58.200 -0.211 0.000 0.931 78 S CB -0.520 62.529 63.200 -0.251 0.000 0.791 78 S HN 0.499 nan 8.310 nan 0.000 0.513 79 M N 3.212 122.662 119.600 -0.249 0.000 2.238 79 M HA 0.181 4.660 4.480 -0.000 0.000 0.350 79 M C -0.098 176.232 176.300 0.051 0.000 1.321 79 M CA 0.083 55.288 55.300 -0.158 0.000 1.097 79 M CB 0.465 32.852 32.600 -0.354 0.000 1.713 79 M HN 0.372 nan 8.290 nan 0.000 0.455 80 R N 5.746 126.311 120.500 0.109 0.000 2.744 80 R HA 0.713 5.053 4.340 -0.000 0.000 0.279 80 R C -3.026 173.214 176.300 -0.099 0.000 0.977 80 R CA -1.860 54.276 56.100 0.059 0.000 0.906 80 R CB 1.182 31.473 30.300 -0.015 0.000 1.197 80 R HN 0.303 nan 8.270 nan 0.000 0.463 81 P HA 0.110 nan 4.420 nan 0.000 0.282 81 P C 0.183 177.273 177.300 -0.351 0.000 1.274 81 P CA -0.380 62.131 63.100 -0.981 0.000 0.770 81 P CB 0.874 31.801 31.700 -1.287 0.000 0.867 82 I N 2.310 122.796 120.570 -0.140 0.000 2.867 82 I HA 0.102 4.272 4.170 -0.000 0.000 0.265 82 I C 0.500 176.760 176.117 0.237 0.000 1.162 82 I CA 0.961 62.323 61.300 0.103 0.000 1.471 82 I CB -0.515 37.618 38.000 0.222 0.000 1.123 82 I HN 0.351 nan 8.210 nan 0.000 0.440 83 Y N -0.412 119.944 120.300 0.093 0.000 2.522 83 Y HA 0.273 4.823 4.550 -0.001 0.000 0.326 83 Y C -1.028 174.978 175.900 0.177 0.000 1.198 83 Y CA -0.875 57.328 58.100 0.172 0.000 1.112 83 Y CB 1.285 39.931 38.460 0.310 0.000 1.342 83 Y HN -0.269 nan 8.280 nan 0.000 0.460 84 T N 6.828 121.225 114.554 -0.262 0.000 2.792 84 T HA 0.637 4.987 4.350 -0.000 0.000 0.280 84 T C -1.189 173.463 174.700 -0.080 0.000 0.990 84 T CA -0.407 61.592 62.100 -0.167 0.000 0.960 84 T CB 0.190 68.875 68.868 -0.306 0.000 0.939 84 T HN 0.431 nan 8.240 nan 0.000 0.439 85 F N 0.119 120.168 119.950 0.166 0.000 2.611 85 F HA 0.876 5.402 4.527 -0.001 0.000 0.324 85 F C 0.519 176.442 175.800 0.206 0.000 1.061 85 F CA -1.142 57.033 58.000 0.292 0.000 0.954 85 F CB 1.621 40.902 39.000 0.468 0.000 1.301 85 F HN 0.390 nan 8.300 nan 0.000 0.482 86 S N -0.870 115.065 115.700 0.392 0.000 2.733 86 S HA 0.166 4.636 4.470 -0.000 0.000 0.270 86 S C -0.107 174.660 174.600 0.277 0.000 1.062 86 S CA 0.436 58.769 58.200 0.221 0.000 1.256 86 S CB 0.290 63.550 63.200 0.100 0.000 1.187 86 S HN 1.055 nan 8.310 nan 0.000 0.666 87 T N -1.680 113.096 114.554 0.370 0.000 2.906 87 T HA 0.615 4.965 4.350 -0.000 0.000 0.295 87 T C 1.070 175.979 174.700 0.349 0.000 1.075 87 T CA -0.564 61.719 62.100 0.306 0.000 1.005 87 T CB 1.316 70.328 68.868 0.240 0.000 1.136 87 T HN -0.226 nan 8.240 nan 0.000 0.498 88 V N 1.317 121.411 119.914 0.300 0.000 2.343 88 V HA -0.093 4.027 4.120 -0.000 0.000 0.247 88 V C 2.577 178.921 176.094 0.417 0.000 1.051 88 V CA 2.091 64.570 62.300 0.297 0.000 1.036 88 V CB -0.926 31.045 31.823 0.246 0.000 0.654 88 V HN 0.931 nan 8.190 nan 0.000 0.451 89 E N -0.252 120.165 120.200 0.362 0.000 2.152 89 E HA -0.176 4.173 4.350 -0.000 0.000 0.192 89 E C 2.192 178.958 176.600 0.276 0.000 0.983 89 E CA 0.895 57.495 56.400 0.333 0.000 0.818 89 E CB -0.164 29.677 29.700 0.234 0.000 0.758 89 E HN 0.642 nan 8.360 nan 0.000 0.467 90 E N -0.588 119.767 120.200 0.258 0.000 2.208 90 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 90 E C 1.547 178.191 176.600 0.073 0.000 0.988 90 E CA 0.502 57.031 56.400 0.214 0.000 0.828 90 E CB -0.030 29.872 29.700 0.336 0.000 0.763 90 E HN 0.316 nan 8.360 nan 0.000 0.478 91 F N -0.688 119.182 119.950 -0.133 0.000 2.163 91 F HA -0.089 4.438 4.527 0.000 0.000 0.297 91 F C 1.433 177.012 175.800 -0.368 0.000 1.094 91 F CA 1.202 58.817 58.000 -0.641 0.000 1.290 91 F CB -0.450 38.072 39.000 -0.797 0.000 1.017 91 F HN 0.026 nan 8.300 nan 0.000 0.483 92 W N 0.657 121.804 121.300 -0.255 0.000 2.388 92 W HA -0.119 4.540 4.660 -0.001 0.000 0.294 92 W C 2.786 179.158 176.519 -0.245 0.000 1.212 92 W CA 1.451 58.640 57.345 -0.260 0.000 1.271 92 W CB -0.665 28.790 29.460 -0.009 0.000 1.126 92 W HN -0.064 nan 8.180 nan 0.000 0.535 93 S N 0.454 116.166 115.700 0.020 0.000 2.343 93 S HA -0.222 4.248 4.470 -0.000 0.000 0.219 93 S C 1.732 176.224 174.600 -0.179 0.000 1.033 93 S CA 1.507 59.677 58.200 -0.051 0.000 1.014 93 S CB -0.728 62.452 63.200 -0.033 0.000 0.915 93 S HN 0.165 nan 8.310 nan 0.000 0.435 94 I N 0.645 121.041 120.570 -0.290 0.000 2.226 94 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 94 I C 1.951 177.864 176.117 -0.340 0.000 1.100 94 I CA 1.382 62.466 61.300 -0.360 0.000 1.374 94 I CB -0.567 37.187 38.000 -0.411 0.000 1.057 94 I HN 0.340 nan 8.210 nan 0.000 0.413 95 Y N 1.443 121.398 120.300 -0.576 0.000 2.333 95 Y HA -0.265 4.285 4.550 0.000 0.000 0.290 95 Y C 2.372 178.164 175.900 -0.181 0.000 1.144 95 Y CA 2.124 59.875 58.100 -0.582 0.000 1.228 95 Y CB -0.658 37.152 38.460 -1.083 0.000 0.985 95 Y HN 0.409 nan 8.280 nan 0.000 0.542 96 N N -0.319 118.276 118.700 -0.175 0.000 2.331 96 N HA -0.157 4.583 4.740 -0.000 0.000 0.180 96 N C 0.738 176.128 175.510 -0.201 0.000 1.019 96 N CA 1.237 54.242 53.050 -0.075 0.000 0.881 96 N CB -0.102 38.385 38.487 -0.000 0.000 0.972 96 N HN 0.485 nan 8.380 nan 0.000 0.435 97 N N 0.031 118.557 118.700 -0.290 0.000 2.250 97 N HA 0.097 4.837 4.740 -0.000 0.000 0.190 97 N C 0.032 175.283 175.510 -0.431 0.000 1.116 97 N CA -0.191 52.672 53.050 -0.310 0.000 0.881 97 N CB 1.252 39.608 38.487 -0.217 0.000 1.006 97 N HN 0.156 nan 8.380 nan 0.000 0.491 98 I N 1.106 121.356 120.570 -0.533 0.000 2.713 98 I HA 0.042 4.212 4.170 -0.000 0.000 0.300 98 I C 0.394 175.970 176.117 -0.901 0.000 1.009 98 I CA -0.381 60.571 61.300 -0.581 0.000 1.305 98 I CB 0.694 38.371 38.000 -0.539 0.000 1.430 98 I HN 0.037 nan 8.210 nan 0.000 0.546 99 H N 3.977 122.572 119.070 -0.791 0.000 3.038 99 H HA 0.072 4.628 4.556 -0.000 0.000 0.338 99 H C -0.856 173.878 175.328 -0.989 0.000 1.041 99 H CA 1.085 56.621 56.048 -0.853 0.000 1.394 99 H CB 0.070 29.352 29.762 -0.799 0.000 1.357 99 H HN 0.525 nan 8.280 nan 0.000 0.600 100 H N 3.627 122.436 119.070 -0.435 0.000 2.670 100 H HA 0.115 4.671 4.556 -0.000 0.000 0.361 100 H C -1.476 173.705 175.328 -0.244 0.000 1.169 100 H CA -2.561 53.273 56.048 -0.357 0.000 1.198 100 H CB 1.412 31.012 29.762 -0.269 0.000 1.700 100 H HN 0.520 nan 8.280 nan 0.000 0.542 101 P HA -0.246 nan 4.420 nan 0.000 0.219 101 P C 1.590 178.857 177.300 -0.055 0.000 1.158 101 P CA 2.123 65.138 63.100 -0.142 0.000 0.895 101 P CB -0.136 31.478 31.700 -0.144 0.000 0.792 102 G N -1.476 107.317 108.800 -0.012 0.000 2.471 102 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 102 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 102 G C 1.444 176.346 174.900 0.005 0.000 1.125 102 G CA 0.654 45.756 45.100 0.003 0.000 0.775 102 G HN 0.222 nan 8.290 nan 0.000 0.548 103 K N -0.472 119.927 120.400 -0.002 0.000 2.387 103 K HA 0.402 4.722 4.320 -0.000 0.000 0.203 103 K C 0.441 177.080 176.600 0.066 0.000 1.030 103 K CA -0.282 56.015 56.287 0.016 0.000 1.099 103 K CB 0.221 32.705 32.500 -0.026 0.000 0.863 103 K HN 0.184 nan 8.250 nan 0.000 0.529 104 L N 1.013 122.248 121.223 0.020 0.000 2.371 104 L HA 0.346 4.686 4.340 -0.000 0.000 0.272 104 L C 0.474 177.371 176.870 0.044 0.000 1.124 104 L CA -0.808 54.043 54.840 0.018 0.000 0.816 104 L CB 1.060 43.105 42.059 -0.022 0.000 1.129 104 L HN 0.065 nan 8.230 nan 0.000 0.448 105 A N 3.015 125.873 122.820 0.063 0.000 2.313 105 A HA 0.418 4.738 4.320 -0.000 0.000 0.261 105 A C -0.122 177.492 177.584 0.048 0.000 1.090 105 A CA -0.487 51.580 52.037 0.050 0.000 0.807 105 A CB 0.586 19.611 19.000 0.042 0.000 1.055 105 A HN 0.423 nan 8.150 nan 0.000 0.492 106 V N 1.308 121.245 119.914 0.039 0.000 2.529 106 V HA 0.419 4.539 4.120 -0.000 0.000 0.292 106 V C 1.514 177.630 176.094 0.038 0.000 1.028 106 V CA 1.941 64.264 62.300 0.040 0.000 1.074 106 V CB 0.014 31.859 31.823 0.036 0.000 0.958 106 V HN 1.861 nan 8.190 nan 0.000 0.481 107 G N 4.054 112.883 108.800 0.048 0.000 2.232 107 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.226 107 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.226 107 G C 0.454 175.386 174.900 0.054 0.000 0.996 107 G CA 0.083 45.212 45.100 0.048 0.000 0.626 107 G HN 1.453 nan 8.290 nan 0.000 0.509 108 A N 0.525 123.387 122.820 0.070 0.000 2.425 108 A HA 0.549 4.869 4.320 -0.000 0.000 0.249 108 A C -0.232 177.447 177.584 0.157 0.000 1.084 108 A CA 0.454 52.572 52.037 0.135 0.000 0.781 108 A CB 0.330 19.487 19.000 0.262 0.000 1.019 108 A HN 0.253 nan 8.150 nan 0.000 0.490 109 D N 0.729 121.251 120.400 0.203 0.000 2.505 109 D HA 0.493 5.133 4.640 -0.000 0.000 0.249 109 D C -1.650 174.805 176.300 0.259 0.000 1.082 109 D CA 0.257 54.325 54.000 0.112 0.000 0.839 109 D CB 1.612 42.458 40.800 0.077 0.000 1.317 109 D HN 0.346 nan 8.370 nan 0.000 0.497 110 F N 2.495 122.393 119.950 -0.088 0.000 2.496 110 F HA 0.320 4.847 4.527 -0.001 0.000 0.341 110 F C -1.227 174.646 175.800 0.121 0.000 1.134 110 F CA -0.658 57.394 58.000 0.087 0.000 0.968 110 F CB 0.862 39.819 39.000 -0.071 0.000 1.205 110 F HN 0.167 nan 8.300 nan 0.000 0.436 111 Y N 3.592 124.068 120.300 0.294 0.000 2.420 111 Y HA 0.532 5.082 4.550 -0.000 0.000 0.334 111 Y C -0.184 176.216 175.900 0.833 0.000 1.094 111 Y CA -1.221 57.176 58.100 0.496 0.000 1.126 111 Y CB 1.686 40.176 38.460 0.050 0.000 1.217 111 Y HN 0.543 nan 8.280 nan 0.000 0.462 112 C N 5.174 125.134 119.300 1.099 0.000 2.344 112 C HA 0.740 5.200 4.460 -0.000 0.000 0.326 112 C C -1.452 174.060 174.990 0.870 0.000 1.201 112 C CA -0.824 58.704 59.018 0.849 0.000 1.410 112 C CB -1.679 26.407 27.740 0.576 0.000 2.070 112 C HN 0.647 nan 8.230 nan 0.000 0.445 113 F N 3.588 123.834 119.950 0.492 0.000 2.563 113 F HA 0.530 5.057 4.527 0.000 0.000 0.316 113 F C 0.565 176.485 175.800 0.201 0.000 1.076 113 F CA -0.839 57.376 58.000 0.358 0.000 0.921 113 F CB 1.485 40.576 39.000 0.152 0.000 1.209 113 F HN 0.428 nan 8.300 nan 0.000 0.462 114 K N 1.433 121.768 120.400 -0.107 0.000 2.527 114 K HA -0.063 4.257 4.320 -0.000 0.000 0.278 114 K C 0.237 176.756 176.600 -0.135 0.000 0.981 114 K CA 0.098 56.032 56.287 -0.588 0.000 1.009 114 K CB 0.138 32.232 32.500 -0.677 0.000 0.895 114 K HN 0.664 nan 8.250 nan 0.000 0.493 115 H N 1.974 120.866 119.070 -0.296 0.000 3.034 115 H HA -0.124 4.432 4.556 -0.000 0.000 0.324 115 H C 0.195 175.489 175.328 -0.057 0.000 1.015 115 H CA 1.258 57.231 56.048 -0.124 0.000 1.429 115 H CB 0.396 30.051 29.762 -0.179 0.000 1.429 115 H HN 0.568 nan 8.280 nan 0.000 0.585 116 K N 2.514 122.683 120.400 -0.385 0.000 3.573 116 K HA -0.142 4.178 4.320 -0.000 0.000 0.280 116 K C 0.071 176.618 176.600 -0.089 0.000 1.257 116 K CA 1.129 57.220 56.287 -0.326 0.000 0.990 116 K CB -1.897 30.379 32.500 -0.374 0.000 1.297 116 K HN 0.724 nan 8.250 nan 0.000 0.488 117 I N 2.176 122.746 120.570 0.000 0.000 2.315 117 I HA 0.241 4.410 4.170 -0.000 0.000 0.291 117 I C 0.671 176.805 176.117 0.027 0.000 1.006 117 I CA -0.370 60.970 61.300 0.067 0.000 1.265 117 I CB 1.186 39.280 38.000 0.156 0.000 1.387 117 I HN 0.185 nan 8.210 nan 0.000 0.475 118 E N 8.230 128.361 120.200 -0.116 0.000 2.313 118 E HA 0.197 4.547 4.350 -0.000 0.000 0.276 118 E C -2.180 174.030 176.600 -0.650 0.000 1.031 118 E CA -1.663 54.453 56.400 -0.474 0.000 0.857 118 E CB 0.831 30.318 29.700 -0.355 0.000 1.040 118 E HN 0.311 nan 8.360 nan 0.000 0.408 119 P HA 0.198 nan 4.420 nan 0.000 0.247 119 P C -1.243 175.557 177.300 -0.834 0.000 1.756 119 P CA -0.125 62.027 63.100 -1.579 0.000 1.117 119 P CB 0.140 30.283 31.700 -2.595 0.000 1.869 120 K N 1.632 121.922 120.400 -0.184 0.000 2.569 120 K HA 0.178 4.498 4.320 -0.000 0.000 0.259 120 K C 0.176 176.910 176.600 0.223 0.000 0.932 120 K CA -0.677 55.661 56.287 0.086 0.000 0.833 120 K CB 1.071 33.581 32.500 0.017 0.000 1.340 120 K HN -0.008 nan 8.250 nan 0.000 0.429 121 W N 2.368 123.681 121.300 0.022 0.000 2.321 121 W HA -0.181 4.479 4.660 -0.001 0.000 0.306 121 W C 1.573 178.062 176.519 -0.050 0.000 1.217 121 W CA 1.352 58.582 57.345 -0.192 0.000 1.257 121 W CB -0.399 28.876 29.460 -0.309 0.000 1.145 121 W HN 0.686 nan 8.180 nan 0.000 0.509 122 E N 0.406 120.721 120.200 0.192 0.000 2.418 122 E HA -0.111 4.238 4.350 -0.000 0.000 0.197 122 E C 0.522 177.176 176.600 0.091 0.000 1.026 122 E CA 0.537 57.012 56.400 0.125 0.000 0.862 122 E CB -0.973 28.782 29.700 0.091 0.000 0.799 122 E HN 0.253 nan 8.360 nan 0.000 0.518 123 D N 2.952 123.412 120.400 0.099 0.000 2.458 123 D HA -0.033 4.607 4.640 -0.000 0.000 0.243 123 D C -1.281 175.072 176.300 0.089 0.000 1.146 123 D CA -1.397 52.648 54.000 0.075 0.000 0.877 123 D CB 1.563 42.407 40.800 0.075 0.000 1.176 123 D HN -0.105 nan 8.370 nan 0.000 0.461 124 P HA -0.088 nan 4.420 nan 0.000 0.225 124 P C 1.536 178.875 177.300 0.065 0.000 1.148 124 P CA 0.749 63.881 63.100 0.054 0.000 0.779 124 P CB 0.346 32.066 31.700 0.032 0.000 0.780 125 I N -1.070 119.550 120.570 0.083 0.000 2.703 125 I HA -0.079 4.091 4.170 -0.000 0.000 0.259 125 I C 2.092 178.294 176.117 0.142 0.000 1.151 125 I CA 0.808 62.163 61.300 0.091 0.000 1.470 125 I CB -0.282 37.766 38.000 0.079 0.000 1.112 125 I HN -0.039 nan 8.210 nan 0.000 0.437 126 C N 0.715 120.140 119.300 0.210 0.000 2.594 126 C HA 0.242 4.702 4.460 -0.000 0.000 0.265 126 C C 3.012 178.157 174.990 0.259 0.000 1.351 126 C CA 0.159 59.368 59.018 0.319 0.000 1.744 126 C CB -1.010 27.021 27.740 0.486 0.000 1.890 126 C HN 0.529 nan 8.230 nan 0.000 0.551 127 A N 3.225 126.141 122.820 0.160 0.000 1.915 127 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 127 A C 1.713 179.330 177.584 0.056 0.000 1.198 127 A CA 2.523 54.622 52.037 0.104 0.000 0.647 127 A CB -0.563 18.475 19.000 0.063 0.000 0.825 127 A HN 0.742 nan 8.150 nan 0.000 0.456 128 N N -0.353 118.360 118.700 0.023 0.000 2.273 128 N HA 0.275 5.015 4.740 -0.000 0.000 0.231 128 N C 0.496 175.918 175.510 -0.147 0.000 1.134 128 N CA 0.622 53.634 53.050 -0.064 0.000 0.856 128 N CB -0.287 38.169 38.487 -0.053 0.000 1.068 128 N HN 0.363 nan 8.380 nan 0.000 0.510 129 G N -1.188 107.552 108.800 -0.099 0.000 2.736 129 G HA2 0.736 4.696 3.960 -0.000 0.000 0.229 129 G HA3 0.736 4.696 3.960 -0.000 0.000 0.229 129 G C -0.252 174.233 174.900 -0.692 0.000 1.380 129 G CA -0.239 44.735 45.100 -0.209 0.000 1.040 129 G HN 0.418 nan 8.290 nan 0.000 0.568 130 G N -1.511 106.780 108.800 -0.850 0.000 2.650 130 G HA2 0.638 4.598 3.960 -0.000 0.000 0.310 130 G HA3 0.638 4.598 3.960 -0.000 0.000 0.310 130 G C -1.629 172.584 174.900 -1.145 0.000 1.270 130 G CA -0.393 43.786 45.100 -1.535 0.000 0.810 130 G HN 0.963 nan 8.290 nan 0.000 0.493 131 K N -1.094 118.514 120.400 -1.320 0.000 2.543 131 K HA 0.445 4.765 4.320 -0.000 0.000 0.255 131 K C -1.937 174.511 176.600 -0.252 0.000 0.934 131 K CA -0.921 55.123 56.287 -0.406 0.000 0.810 131 K CB 1.717 34.099 32.500 -0.197 0.000 1.315 131 K HN 0.471 nan 8.250 nan 0.000 0.433 132 W N 1.912 123.422 121.300 0.350 0.000 2.315 132 W HA 0.352 5.012 4.660 0.001 0.000 0.316 132 W C -0.299 176.538 176.519 0.529 0.000 1.211 132 W CA -0.068 57.563 57.345 0.476 0.000 1.201 132 W CB 2.006 31.813 29.460 0.578 0.000 1.184 132 W HN 0.415 nan 8.180 nan 0.000 0.544 133 T N 2.515 117.482 114.554 0.689 0.000 2.841 133 T HA 0.647 4.997 4.350 -0.000 0.000 0.285 133 T C -0.559 174.302 174.700 0.268 0.000 0.991 133 T CA -0.644 61.757 62.100 0.502 0.000 0.966 133 T CB 1.279 70.338 68.868 0.319 0.000 0.962 133 T HN 0.471 nan 8.240 nan 0.000 0.438 134 A N 3.844 126.715 122.820 0.085 0.000 2.317 134 A HA 0.745 5.065 4.320 -0.000 0.000 0.327 134 A C -0.152 177.404 177.584 -0.047 0.000 1.178 134 A CA -0.881 50.936 52.037 -0.368 0.000 0.817 134 A CB 0.577 18.998 19.000 -0.965 0.000 1.189 134 A HN 0.756 nan 8.150 nan 0.000 0.489 135 N N 0.772 119.442 118.700 -0.050 0.000 2.405 135 N HA 0.569 5.308 4.740 -0.000 0.000 0.299 135 N C -1.700 173.688 175.510 -0.203 0.000 1.075 135 N CA 0.170 53.233 53.050 0.020 0.000 0.884 135 N CB 1.470 40.002 38.487 0.076 0.000 1.194 135 N HN 0.600 nan 8.380 nan 0.000 0.491 136 Y N 0.261 120.657 120.300 0.160 0.000 2.524 136 Y HA 0.374 4.924 4.550 -0.001 0.000 0.347 136 Y C -2.014 173.941 175.900 0.091 0.000 1.005 136 Y CA -1.860 56.320 58.100 0.134 0.000 1.025 136 Y CB 1.913 40.450 38.460 0.128 0.000 1.275 136 Y HN 0.397 nan 8.280 nan 0.000 0.460 137 P HA 0.053 nan 4.420 nan 0.000 0.269 137 P C -0.868 176.520 177.300 0.146 0.000 1.215 137 P CA -0.389 62.799 63.100 0.148 0.000 0.780 137 P CB 0.834 32.602 31.700 0.113 0.000 0.898 138 K N 0.849 121.310 120.400 0.100 0.000 2.489 138 K HA 0.201 4.521 4.320 -0.000 0.000 0.278 138 K C 1.339 177.978 176.600 0.065 0.000 1.000 138 K CA 1.171 57.505 56.287 0.078 0.000 1.012 138 K CB -0.506 32.030 32.500 0.059 0.000 0.903 138 K HN 0.863 nan 8.250 nan 0.000 0.485 139 G N 2.383 111.213 108.800 0.049 0.000 2.184 139 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.264 139 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.264 139 G C 0.537 175.454 174.900 0.029 0.000 0.975 139 G CA 0.153 45.272 45.100 0.032 0.000 0.642 139 G HN 0.584 nan 8.290 nan 0.000 0.536 140 K N 0.352 120.780 120.400 0.047 0.000 2.414 140 K HA 0.271 4.591 4.320 -0.000 0.000 0.204 140 K C 1.829 178.397 176.600 -0.054 0.000 1.026 140 K CA 0.805 57.121 56.287 0.048 0.000 1.108 140 K CB 0.849 33.425 32.500 0.125 0.000 0.855 140 K HN 0.612 nan 8.250 nan 0.000 0.517 141 S N -0.931 114.674 115.700 -0.158 0.000 2.539 141 S HA 0.052 4.522 4.470 -0.000 0.000 0.221 141 S C 0.822 175.272 174.600 -0.249 0.000 0.987 141 S CA 0.010 57.913 58.200 -0.494 0.000 0.929 141 S CB 0.220 63.198 63.200 -0.370 0.000 0.832 141 S HN 0.026 nan 8.310 nan 0.000 0.492 142 D N 2.328 122.665 120.400 -0.106 0.000 2.144 142 D HA -0.039 4.601 4.640 -0.000 0.000 0.199 142 D C 1.723 178.013 176.300 -0.016 0.000 0.984 142 D CA 1.776 55.778 54.000 0.004 0.000 0.834 142 D CB -0.300 40.501 40.800 0.001 0.000 0.955 142 D HN 0.410 nan 8.370 nan 0.000 0.465 143 T N -0.849 113.616 114.554 -0.150 0.000 2.937 143 T HA -0.028 4.322 4.350 -0.000 0.000 0.260 143 T C 2.052 176.466 174.700 -0.476 0.000 1.051 143 T CA 0.664 62.557 62.100 -0.344 0.000 1.141 143 T CB -0.137 68.501 68.868 -0.384 0.000 0.879 143 T HN -0.014 nan 8.240 nan 0.000 0.459 144 S N 0.576 116.115 115.700 -0.268 0.000 2.400 144 S HA -0.104 4.366 4.470 -0.000 0.000 0.232 144 S C 1.576 176.261 174.600 0.141 0.000 1.025 144 S CA 0.800 58.957 58.200 -0.071 0.000 0.993 144 S CB -0.340 62.751 63.200 -0.181 0.000 0.808 144 S HN 0.670 nan 8.310 nan 0.000 0.478 145 W N 1.776 123.027 121.300 -0.082 0.000 2.409 145 W HA -0.093 4.567 4.660 0.000 0.000 0.299 145 W C 1.798 178.329 176.519 0.020 0.000 1.203 145 W CA 0.529 57.906 57.345 0.052 0.000 1.298 145 W CB -0.313 29.179 29.460 0.054 0.000 1.127 145 W HN 0.303 nan 8.180 nan 0.000 0.528 146 L N 1.022 122.140 121.223 -0.176 0.000 2.042 146 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 146 L C 2.326 179.079 176.870 -0.195 0.000 1.076 146 L CA 2.030 56.633 54.840 -0.396 0.000 0.749 146 L CB -1.620 40.281 42.059 -0.264 0.000 0.893 146 L HN -0.031 nan 8.230 nan 0.000 0.432 147 Y N -0.227 120.013 120.300 -0.100 0.000 2.314 147 Y HA -0.105 4.445 4.550 0.001 0.000 0.293 147 Y C 2.669 178.558 175.900 -0.018 0.000 1.129 147 Y CA 1.232 59.304 58.100 -0.046 0.000 1.201 147 Y CB -1.580 36.923 38.460 0.071 0.000 0.999 147 Y HN 0.223 nan 8.280 nan 0.000 0.541 148 T N 0.704 115.407 114.554 0.249 0.000 2.708 148 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 148 T C 2.242 176.882 174.700 -0.100 0.000 1.037 148 T CA 1.325 63.590 62.100 0.275 0.000 1.146 148 T CB -0.576 68.580 68.868 0.480 0.000 0.865 148 T HN 0.205 nan 8.240 nan 0.000 0.435 149 L N 0.326 121.309 121.223 -0.400 0.000 2.056 149 L HA -0.017 4.322 4.340 -0.000 0.000 0.207 149 L C 2.503 178.952 176.870 -0.701 0.000 1.078 149 L CA 1.083 55.544 54.840 -0.632 0.000 0.749 149 L CB -0.596 41.006 42.059 -0.761 0.000 0.901 149 L HN 0.251 nan 8.230 nan 0.000 0.433 150 L N -0.432 120.438 121.223 -0.588 0.000 2.056 150 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 150 L C 2.880 179.492 176.870 -0.429 0.000 1.078 150 L CA 1.033 55.534 54.840 -0.565 0.000 0.749 150 L CB -0.681 41.159 42.059 -0.365 0.000 0.901 150 L HN 0.221 nan 8.230 nan 0.000 0.433 151 A N -0.355 122.266 122.820 -0.333 0.000 1.933 151 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 151 A C 2.306 179.806 177.584 -0.141 0.000 1.175 151 A CA 1.575 53.384 52.037 -0.380 0.000 0.628 151 A CB -0.358 18.435 19.000 -0.344 0.000 0.814 151 A HN 0.318 nan 8.150 nan 0.000 0.444 152 M N -0.513 119.026 119.600 -0.102 0.000 2.098 152 M HA -0.025 4.455 4.480 -0.000 0.000 0.262 152 M C 2.227 178.349 176.300 -0.297 0.000 1.072 152 M CA 1.818 57.059 55.300 -0.098 0.000 1.133 152 M CB -0.502 31.874 32.600 -0.373 0.000 1.344 152 M HN 0.651 nan 8.290 nan 0.000 0.414 153 I N -2.708 117.470 120.570 -0.653 0.000 2.928 153 I HA 0.089 4.259 4.170 -0.000 0.000 0.266 153 I C 1.806 177.794 176.117 -0.215 0.000 1.234 153 I CA 1.242 62.163 61.300 -0.632 0.000 1.483 153 I CB -0.784 36.679 38.000 -0.895 0.000 1.097 153 I HN 0.158 nan 8.210 nan 0.000 0.455 154 G N 0.355 109.016 108.800 -0.232 0.000 3.042 154 G HA2 0.051 4.011 3.960 -0.000 0.000 0.212 154 G HA3 0.051 4.011 3.960 -0.000 0.000 0.212 154 G C 0.394 175.251 174.900 -0.071 0.000 1.166 154 G CA -0.142 44.864 45.100 -0.157 0.000 0.767 154 G HN 0.468 nan 8.290 nan 0.000 0.546 155 E N 0.019 120.224 120.200 0.008 0.000 2.228 155 E HA -0.236 4.114 4.350 -0.000 0.000 0.213 155 E C 0.788 177.416 176.600 0.046 0.000 1.282 155 E CA 0.736 57.199 56.400 0.105 0.000 0.707 155 E CB -1.822 27.945 29.700 0.112 0.000 1.150 155 E HN 0.706 nan 8.360 nan 0.000 0.362 156 Q N -1.100 118.667 119.800 -0.056 0.000 2.403 156 Q HA 0.109 4.449 4.340 -0.000 0.000 0.203 156 Q C 0.262 176.235 176.000 -0.044 0.000 0.932 156 Q CA 0.233 55.928 55.803 -0.180 0.000 0.945 156 Q CB 0.229 28.628 28.738 -0.565 0.000 1.045 156 Q HN 0.217 nan 8.270 nan 0.000 0.511 157 F N 1.387 121.451 119.950 0.190 0.000 2.427 157 F HA 0.042 4.570 4.527 0.000 0.000 0.352 157 F C 1.164 177.029 175.800 0.109 0.000 1.100 157 F CA -0.460 57.661 58.000 0.202 0.000 1.191 157 F CB 0.811 39.910 39.000 0.164 0.000 1.128 157 F HN -0.091 nan 8.300 nan 0.000 0.533 158 D N 0.517 121.065 120.400 0.247 0.000 2.182 158 D HA -0.182 4.458 4.640 -0.000 0.000 0.201 158 D C 0.919 177.203 176.300 -0.026 0.000 0.986 158 D CA 1.803 55.853 54.000 0.083 0.000 0.847 158 D CB -0.174 40.669 40.800 0.072 0.000 0.942 158 D HN 0.595 nan 8.370 nan 0.000 0.467 159 H N -1.445 117.719 119.070 0.156 0.000 2.502 159 H HA 0.382 4.938 4.556 -0.000 0.000 0.268 159 H C 1.547 176.929 175.328 0.091 0.000 1.177 159 H CA -0.188 55.914 56.048 0.090 0.000 0.961 159 H CB 0.598 30.384 29.762 0.039 0.000 1.737 159 H HN 0.014 nan 8.280 nan 0.000 0.569 160 G N -0.296 108.635 108.800 0.219 0.000 2.559 160 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 160 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 160 G C 1.252 176.221 174.900 0.115 0.000 1.126 160 G CA 0.358 45.580 45.100 0.203 0.000 0.778 160 G HN 0.346 nan 8.290 nan 0.000 0.543 161 D N 0.621 121.077 120.400 0.094 0.000 2.263 161 D HA -0.047 4.593 4.640 -0.000 0.000 0.208 161 D C 2.065 178.392 176.300 0.044 0.000 0.971 161 D CA 0.626 54.660 54.000 0.057 0.000 0.867 161 D CB 0.176 41.003 40.800 0.045 0.000 0.929 161 D HN 0.316 nan 8.370 nan 0.000 0.492 162 E N -0.166 120.067 120.200 0.054 0.000 2.479 162 E HA 0.099 4.448 4.350 -0.000 0.000 0.193 162 E C 0.749 177.363 176.600 0.023 0.000 1.049 162 E CA -0.173 56.248 56.400 0.035 0.000 0.870 162 E CB 0.923 30.641 29.700 0.029 0.000 0.944 162 E HN 0.355 nan 8.360 nan 0.000 0.492 163 I N 0.823 121.395 120.570 0.004 0.000 2.496 163 I HA -0.047 4.123 4.170 -0.000 0.000 0.285 163 I C 1.043 177.148 176.117 -0.019 0.000 1.080 163 I CA -0.388 60.900 61.300 -0.020 0.000 1.404 163 I CB 0.998 38.969 38.000 -0.048 0.000 1.403 163 I HN 0.007 nan 8.210 nan 0.000 0.539 164 C N 4.193 123.464 119.300 -0.048 0.000 2.513 164 C HA 0.502 4.962 4.460 -0.000 0.000 0.292 164 C C 1.091 175.772 174.990 -0.516 0.000 1.359 164 C CA 0.432 59.356 59.018 -0.157 0.000 1.778 164 C CB -0.377 27.385 27.740 0.035 0.000 2.180 164 C HN 1.003 nan 8.230 nan 0.000 0.509 165 G N -0.710 107.711 108.800 -0.631 0.000 2.333 165 G HA2 0.559 4.519 3.960 -0.000 0.000 0.288 165 G HA3 0.559 4.519 3.960 -0.000 0.000 0.288 165 G C -2.135 172.508 174.900 -0.428 0.000 1.286 165 G CA 0.277 44.906 45.100 -0.785 0.000 0.865 165 G HN 0.743 nan 8.290 nan 0.000 0.506 166 A N -1.652 121.170 122.820 0.004 0.000 2.556 166 A HA 0.978 5.297 4.320 -0.000 0.000 0.294 166 A C -1.325 176.658 177.584 0.666 0.000 1.091 166 A CA -0.219 52.035 52.037 0.362 0.000 0.704 166 A CB 1.994 21.208 19.000 0.357 0.000 1.300 166 A HN 2.159 nan 8.150 nan 0.000 0.406 167 V N 0.844 121.052 119.914 0.491 0.000 2.925 167 V HA 0.751 4.871 4.120 -0.000 0.000 0.311 167 V C -1.355 174.726 176.094 -0.022 0.000 1.104 167 V CA -0.538 61.830 62.300 0.113 0.000 0.954 167 V CB 1.964 33.605 31.823 -0.303 0.000 1.022 167 V HN 1.454 nan 8.190 nan 0.000 0.427 168 V N 6.253 125.919 119.914 -0.413 0.000 2.409 168 V HA 0.620 4.740 4.120 -0.000 0.000 0.291 168 V C -0.404 175.565 176.094 -0.208 0.000 1.020 168 V CA -0.388 61.664 62.300 -0.412 0.000 0.848 168 V CB 1.670 32.924 31.823 -0.949 0.000 0.990 168 V HN 1.048 nan 8.190 nan 0.000 0.430 169 N N 4.909 123.577 118.700 -0.053 0.000 2.424 169 N HA 0.564 5.304 4.740 -0.000 0.000 0.271 169 N C -1.053 174.476 175.510 0.031 0.000 0.985 169 N CA -0.564 52.493 53.050 0.011 0.000 0.921 169 N CB 2.141 40.677 38.487 0.082 0.000 1.149 169 N HN 0.467 nan 8.380 nan 0.000 0.492 170 V N 3.227 123.160 119.914 0.031 0.000 2.364 170 V HA 0.446 4.566 4.120 -0.000 0.000 0.272 170 V C 0.302 176.430 176.094 0.057 0.000 1.036 170 V CA -0.467 61.856 62.300 0.039 0.000 0.880 170 V CB 0.372 32.210 31.823 0.025 0.000 0.991 170 V HN 0.647 nan 8.190 nan 0.000 0.460 171 R N 2.945 123.483 120.500 0.063 0.000 2.960 171 R HA 0.542 4.882 4.340 -0.000 0.000 0.249 171 R C 1.420 177.754 176.300 0.057 0.000 1.192 171 R CA -0.269 55.870 56.100 0.064 0.000 1.035 171 R CB 0.857 31.201 30.300 0.074 0.000 1.234 171 R HN 0.644 nan 8.270 nan 0.000 0.493 172 G N 0.213 109.044 108.800 0.052 0.000 2.422 172 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 172 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 172 G C 1.047 175.974 174.900 0.046 0.000 1.140 172 G CA 0.427 45.554 45.100 0.045 0.000 0.775 172 G HN 0.304 nan 8.290 nan 0.000 0.545 173 R N -0.784 119.747 120.500 0.052 0.000 2.373 173 R HA 0.565 4.905 4.340 -0.000 0.000 0.221 173 R C 0.385 176.723 176.300 0.063 0.000 0.893 173 R CA 0.587 56.718 56.100 0.052 0.000 1.049 173 R CB 0.833 31.162 30.300 0.048 0.000 1.119 173 R HN 0.335 nan 8.270 nan 0.000 0.535 174 A N 0.912 123.777 122.820 0.074 0.000 2.493 174 A HA 0.483 4.802 4.320 -0.000 0.000 0.300 174 A C -1.727 175.921 177.584 0.107 0.000 1.152 174 A CA -0.814 51.281 52.037 0.097 0.000 0.643 174 A CB 1.205 20.266 19.000 0.102 0.000 1.316 174 A HN 0.064 nan 8.150 nan 0.000 0.469 175 E N 0.557 120.845 120.200 0.146 0.000 2.246 175 E HA 0.452 4.801 4.350 -0.000 0.000 0.266 175 E C -1.472 175.264 176.600 0.227 0.000 0.880 175 E CA -0.684 55.806 56.400 0.152 0.000 0.762 175 E CB 2.360 32.134 29.700 0.123 0.000 1.180 175 E HN 0.440 nan 8.360 nan 0.000 0.416 176 K N 2.888 123.403 120.400 0.192 0.000 2.206 176 K HA 0.520 4.840 4.320 -0.000 0.000 0.264 176 K C -0.423 176.337 176.600 0.266 0.000 0.967 176 K CA -0.503 55.930 56.287 0.243 0.000 0.844 176 K CB 1.530 34.155 32.500 0.209 0.000 1.099 176 K HN 0.383 nan 8.250 nan 0.000 0.441 177 I N 1.588 122.396 120.570 0.397 0.000 2.412 177 I HA 0.280 4.449 4.170 -0.000 0.000 0.296 177 I C -0.356 176.169 176.117 0.679 0.000 0.987 177 I CA -0.660 60.945 61.300 0.509 0.000 1.180 177 I CB 1.971 40.389 38.000 0.695 0.000 1.340 177 I HN 0.479 nan 8.210 nan 0.000 0.455 178 S N 6.322 122.398 115.700 0.626 0.000 2.538 178 S HA 0.594 5.064 4.470 -0.000 0.000 0.288 178 S C -0.438 174.438 174.600 0.461 0.000 1.108 178 S CA -0.580 57.999 58.200 0.631 0.000 0.971 178 S CB 2.061 65.633 63.200 0.620 0.000 1.041 178 S HN 0.374 nan 8.310 nan 0.000 0.483 179 I N 2.754 123.426 120.570 0.170 0.000 2.304 179 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 179 I C -0.985 175.359 176.117 0.378 0.000 1.018 179 I CA -0.419 60.900 61.300 0.032 0.000 1.260 179 I CB 0.666 38.340 38.000 -0.542 0.000 1.390 179 I HN 0.560 nan 8.210 nan 0.000 0.475 180 W N 5.875 127.239 121.300 0.107 0.000 2.311 180 W HA 0.350 5.009 4.660 -0.001 0.000 0.310 180 W C 0.719 177.290 176.519 0.085 0.000 1.274 180 W CA -0.630 56.831 57.345 0.193 0.000 1.215 180 W CB 0.943 30.616 29.460 0.354 0.000 1.227 180 W HN 0.396 nan 8.180 nan 0.000 0.523 181 T N -0.657 114.079 114.554 0.303 0.000 2.930 181 T HA 0.435 4.785 4.350 -0.000 0.000 0.290 181 T C 0.546 175.332 174.700 0.143 0.000 1.052 181 T CA -1.005 61.204 62.100 0.182 0.000 1.017 181 T CB 2.179 71.142 68.868 0.160 0.000 1.137 181 T HN 0.522 nan 8.240 nan 0.000 0.511 182 K N 0.197 120.648 120.400 0.085 0.000 2.358 182 K HA 0.213 4.533 4.320 -0.000 0.000 0.197 182 K C -0.058 176.542 176.600 0.000 0.000 1.025 182 K CA -0.367 55.958 56.287 0.064 0.000 1.104 182 K CB 0.234 32.772 32.500 0.064 0.000 0.855 182 K HN 0.421 nan 8.250 nan 0.000 0.531 183 N N 1.090 119.766 118.700 -0.038 0.000 2.710 183 N HA 0.164 4.904 4.740 -0.000 0.000 0.244 183 N C -0.350 175.066 175.510 -0.157 0.000 1.321 183 N CA 0.004 53.003 53.050 -0.085 0.000 0.758 183 N CB 1.824 40.280 38.487 -0.051 0.000 1.284 183 N HN 0.198 nan 8.380 nan 0.000 0.530 184 A N 0.611 123.262 122.820 -0.282 0.000 2.070 184 A HA -0.138 4.181 4.320 -0.000 0.000 0.220 184 A C 1.935 179.336 177.584 -0.306 0.000 1.159 184 A CA 1.943 53.692 52.037 -0.480 0.000 0.656 184 A CB -0.059 18.124 19.000 -1.361 0.000 0.800 184 A HN 0.508 nan 8.150 nan 0.000 0.453 185 S N -0.768 114.836 115.700 -0.161 0.000 2.548 185 S HA 0.036 4.506 4.470 -0.000 0.000 0.215 185 S C 0.716 175.365 174.600 0.080 0.000 0.976 185 S CA 0.128 58.384 58.200 0.093 0.000 0.908 185 S CB -0.388 62.856 63.200 0.073 0.000 0.781 185 S HN 0.405 nan 8.310 nan 0.000 0.519 186 N N 2.981 121.662 118.700 -0.031 0.000 2.671 186 N HA 0.075 4.815 4.740 -0.000 0.000 0.274 186 N C 0.768 176.167 175.510 -0.186 0.000 1.188 186 N CA 0.061 53.063 53.050 -0.081 0.000 1.065 186 N CB 0.362 38.795 38.487 -0.089 0.000 1.415 186 N HN 0.685 nan 8.380 nan 0.000 0.511 187 E N 2.537 122.634 120.200 -0.171 0.000 2.153 187 E HA -0.170 4.179 4.350 -0.000 0.000 0.194 187 E C 1.379 177.722 176.600 -0.428 0.000 0.988 187 E CA 1.140 57.278 56.400 -0.437 0.000 0.811 187 E CB 0.108 29.659 29.700 -0.248 0.000 0.746 187 E HN 0.606 nan 8.360 nan 0.000 0.466 188 A N 0.966 123.617 122.820 -0.282 0.000 1.930 188 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 188 A C 2.351 179.642 177.584 -0.488 0.000 1.175 188 A CA 1.551 53.424 52.037 -0.273 0.000 0.627 188 A CB -0.601 18.309 19.000 -0.150 0.000 0.815 188 A HN 0.422 nan 8.150 nan 0.000 0.443 189 A N -1.190 121.276 122.820 -0.591 0.000 1.897 189 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 189 A C 2.134 179.449 177.584 -0.449 0.000 1.181 189 A CA 1.443 52.959 52.037 -0.868 0.000 0.620 189 A CB -0.359 18.369 19.000 -0.454 0.000 0.821 189 A HN 0.447 nan 8.150 nan 0.000 0.443 190 Q N -0.280 119.298 119.800 -0.370 0.000 2.083 190 Q HA -0.043 4.297 4.340 -0.000 0.000 0.198 190 Q C 2.281 178.313 176.000 0.054 0.000 0.969 190 Q CA 1.460 57.134 55.803 -0.216 0.000 0.838 190 Q CB -0.760 27.582 28.738 -0.660 0.000 0.900 190 Q HN 0.451 nan 8.270 nan 0.000 0.436 191 V N 0.917 120.734 119.914 -0.163 0.000 2.548 191 V HA -0.175 3.944 4.120 -0.000 0.000 0.249 191 V C 2.499 178.491 176.094 -0.169 0.000 1.055 191 V CA 1.744 63.990 62.300 -0.089 0.000 1.065 191 V CB -0.502 31.226 31.823 -0.159 0.000 0.681 191 V HN 0.350 nan 8.190 nan 0.000 0.462 192 S N -0.218 115.375 115.700 -0.179 0.000 2.368 192 S HA -0.136 4.333 4.470 -0.000 0.000 0.224 192 S C 1.952 176.518 174.600 -0.057 0.000 1.029 192 S CA 1.563 59.704 58.200 -0.099 0.000 0.988 192 S CB -0.299 62.871 63.200 -0.051 0.000 0.838 192 S HN 0.502 nan 8.310 nan 0.000 0.462 193 I N 1.268 121.793 120.570 -0.075 0.000 2.252 193 I HA -0.051 4.119 4.170 -0.000 0.000 0.245 193 I C 2.671 178.652 176.117 -0.227 0.000 1.102 193 I CA 1.196 62.466 61.300 -0.050 0.000 1.385 193 I CB -0.648 37.281 38.000 -0.118 0.000 1.064 193 I HN 0.476 nan 8.210 nan 0.000 0.414 194 G N 0.459 108.850 108.800 -0.682 0.000 2.408 194 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.217 194 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.217 194 G C 1.733 176.305 174.900 -0.547 0.000 1.150 194 G CA 0.446 44.789 45.100 -1.262 0.000 0.776 194 G HN 0.286 nan 8.290 nan 0.000 0.542 195 K N -0.062 120.116 120.400 -0.369 0.000 2.025 195 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 195 K C 2.638 179.116 176.600 -0.203 0.000 1.049 195 K CA 1.008 57.165 56.287 -0.218 0.000 0.933 195 K CB -0.215 32.194 32.500 -0.152 0.000 0.714 195 K HN 0.278 nan 8.250 nan 0.000 0.438 196 Q N -0.346 119.321 119.800 -0.222 0.000 2.135 196 Q HA -0.208 4.131 4.340 -0.000 0.000 0.204 196 Q C 1.869 177.461 176.000 -0.680 0.000 0.981 196 Q CA 1.365 56.865 55.803 -0.506 0.000 0.856 196 Q CB -0.121 28.311 28.738 -0.510 0.000 0.902 196 Q HN 0.399 nan 8.270 nan 0.000 0.425 197 W N 1.767 122.862 121.300 -0.342 0.000 2.355 197 W HA -0.157 4.502 4.660 -0.001 0.000 0.309 197 W C 1.731 178.207 176.519 -0.071 0.000 1.206 197 W CA 1.157 58.463 57.345 -0.065 0.000 1.284 197 W CB -0.337 29.180 29.460 0.095 0.000 1.145 197 W HN -0.058 nan 8.180 nan 0.000 0.502 198 K N 0.138 120.491 120.400 -0.079 0.000 2.077 198 K HA -0.258 4.061 4.320 -0.000 0.000 0.213 198 K C 1.783 178.370 176.600 -0.022 0.000 1.051 198 K CA 2.439 58.674 56.287 -0.086 0.000 0.929 198 K CB -0.476 31.996 32.500 -0.046 0.000 0.715 198 K HN 0.392 nan 8.250 nan 0.000 0.451 199 E N -0.227 119.915 120.200 -0.097 0.000 2.047 199 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 199 E C 2.053 178.721 176.600 0.113 0.000 0.987 199 E CA 0.927 57.303 56.400 -0.040 0.000 0.799 199 E CB -0.226 29.399 29.700 -0.124 0.000 0.752 199 E HN 0.192 nan 8.360 nan 0.000 0.449 200 F N 0.975 120.949 119.950 0.039 0.000 2.161 200 F HA -0.136 4.391 4.527 -0.001 0.000 0.300 200 F C 2.111 177.969 175.800 0.096 0.000 1.089 200 F CA 0.907 58.923 58.000 0.027 0.000 1.282 200 F CB -0.619 38.422 39.000 0.070 0.000 1.010 200 F HN 0.009 nan 8.300 nan 0.000 0.485 201 L N -0.672 120.729 121.223 0.297 0.000 2.509 201 L HA -0.029 4.311 4.340 -0.000 0.000 0.222 201 L C 0.503 177.539 176.870 0.276 0.000 1.123 201 L CA 0.556 55.572 54.840 0.293 0.000 0.856 201 L CB -0.517 41.604 42.059 0.104 0.000 0.985 201 L HN 0.092 nan 8.230 nan 0.000 0.456 202 D N -0.018 120.501 120.400 0.198 0.000 2.708 202 D HA -0.308 4.332 4.640 -0.000 0.000 0.236 202 D C -0.279 176.110 176.300 0.149 0.000 1.146 202 D CA 0.565 54.653 54.000 0.146 0.000 0.662 202 D CB -1.380 39.505 40.800 0.143 0.000 1.059 202 D HN 0.330 nan 8.370 nan 0.000 0.428 203 Y N 0.780 121.077 120.300 -0.006 0.000 2.425 203 Y HA 0.406 4.956 4.550 -0.001 0.000 0.347 203 Y C 0.559 176.418 175.900 -0.068 0.000 0.976 203 Y CA -0.598 57.467 58.100 -0.058 0.000 1.190 203 Y CB 0.494 38.859 38.460 -0.159 0.000 1.136 203 Y HN -0.065 nan 8.280 nan 0.000 0.517 204 N N 5.497 123.993 118.700 -0.341 0.000 2.453 204 N HA 0.128 4.868 4.740 -0.000 0.000 0.270 204 N C -0.996 174.317 175.510 -0.328 0.000 1.195 204 N CA 0.074 52.984 53.050 -0.232 0.000 0.902 204 N CB 0.357 38.758 38.487 -0.144 0.000 1.186 204 N HN 0.751 nan 8.380 nan 0.000 0.510 205 E N -1.009 118.873 120.200 -0.529 0.000 2.423 205 E HA 0.347 4.697 4.350 -0.000 0.000 0.269 205 E C -0.494 176.134 176.600 0.047 0.000 0.948 205 E CA -0.863 55.367 56.400 -0.283 0.000 0.802 205 E CB 0.928 30.403 29.700 -0.375 0.000 1.339 205 E HN 0.058 nan 8.360 nan 0.000 0.445 206 T N -0.332 114.274 114.554 0.087 0.000 2.851 206 T HA 0.451 4.801 4.350 -0.000 0.000 0.298 206 T C 0.109 174.964 174.700 0.259 0.000 0.977 206 T CA -0.559 61.638 62.100 0.162 0.000 1.126 206 T CB -0.008 68.930 68.868 0.116 0.000 0.916 206 T HN 0.502 nan 8.240 nan 0.000 0.529 207 M N 1.694 121.471 119.600 0.294 0.000 2.326 207 M HA 0.752 5.232 4.480 -0.000 0.000 0.306 207 M C -0.393 176.235 176.300 0.546 0.000 1.054 207 M CA -0.780 54.733 55.300 0.355 0.000 0.922 207 M CB 2.055 34.807 32.600 0.253 0.000 1.632 207 M HN 0.698 nan 8.290 nan 0.000 0.436 208 G N 2.243 111.315 108.800 0.452 0.000 2.471 208 G HA2 0.676 4.635 3.960 -0.000 0.000 0.332 208 G HA3 0.676 4.635 3.960 -0.000 0.000 0.332 208 G C -2.148 172.841 174.900 0.147 0.000 1.176 208 G CA -0.611 44.706 45.100 0.361 0.000 0.949 208 G HN 0.730 nan 8.290 nan 0.000 0.488 209 F N 0.812 120.486 119.950 -0.459 0.000 2.427 209 F HA 0.681 5.208 4.527 0.000 0.000 0.346 209 F C -0.291 175.287 175.800 -0.370 0.000 1.120 209 F CA -1.179 56.361 58.000 -0.766 0.000 1.033 209 F CB 1.298 39.504 39.000 -1.325 0.000 1.126 209 F HN 0.172 nan 8.300 nan 0.000 0.462 210 I N 6.908 126.957 120.570 -0.868 0.000 2.418 210 I HA 0.225 4.395 4.170 -0.000 0.000 0.287 210 I C -0.835 174.834 176.117 -0.745 0.000 1.008 210 I CA -0.822 60.121 61.300 -0.595 0.000 1.104 210 I CB 0.978 38.756 38.000 -0.369 0.000 1.264 210 I HN 0.327 nan 8.210 nan 0.000 0.438 211 F N 4.790 124.290 119.950 -0.749 0.000 2.563 211 F HA 0.059 4.586 4.527 -0.001 0.000 0.363 211 F C 1.838 177.257 175.800 -0.636 0.000 1.123 211 F CA 0.051 57.667 58.000 -0.639 0.000 1.307 211 F CB 0.026 38.801 39.000 -0.375 0.000 1.115 211 F HN 0.469 nan 8.300 nan 0.000 0.592 212 H N 0.948 119.720 119.070 -0.496 0.000 2.495 212 H HA -0.082 4.474 4.556 -0.000 0.000 0.287 212 H C 1.565 176.423 175.328 -0.784 0.000 1.033 212 H CA 1.210 56.753 56.048 -0.841 0.000 1.307 212 H CB -0.200 29.089 29.762 -0.788 0.000 1.401 212 H HN 0.601 nan 8.280 nan 0.000 0.555 213 D N 0.364 120.579 120.400 -0.308 0.000 2.117 213 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 213 D C 1.568 177.705 176.300 -0.273 0.000 0.982 213 D CA 1.030 54.888 54.000 -0.237 0.000 0.828 213 D CB 0.032 40.782 40.800 -0.084 0.000 0.967 213 D HN 0.262 nan 8.370 nan 0.000 0.464 214 D N -0.678 119.569 120.400 -0.255 0.000 2.149 214 D HA 0.015 4.654 4.640 -0.000 0.000 0.201 214 D C 1.852 177.958 176.300 -0.323 0.000 0.972 214 D CA 1.016 54.862 54.000 -0.256 0.000 0.835 214 D CB -0.238 40.408 40.800 -0.255 0.000 0.966 214 D HN 0.162 nan 8.370 nan 0.000 0.476 215 A N 0.621 123.155 122.820 -0.477 0.000 1.968 215 A HA 0.108 4.428 4.320 -0.000 0.000 0.217 215 A C 1.885 179.057 177.584 -0.688 0.000 1.169 215 A CA 1.236 52.947 52.037 -0.545 0.000 0.638 215 A CB -0.750 17.864 19.000 -0.645 0.000 0.812 215 A HN 0.254 nan 8.150 nan 0.000 0.446 222 A N 1.260 124.029 122.820 -0.086 0.000 2.425 222 A HA 0.576 4.895 4.320 -0.000 0.000 0.242 222 A C 0.345 177.854 177.584 -0.123 0.000 1.077 222 A CA 0.577 52.539 52.037 -0.126 0.000 0.781 222 A CB 0.451 19.354 19.000 -0.162 0.000 1.020 222 A HN 0.165 nan 8.150 nan 0.000 0.494 223 K N -0.035 120.271 120.400 -0.158 0.000 2.263 223 K HA 0.315 4.635 4.320 -0.000 0.000 0.249 223 K C -0.974 175.507 176.600 -0.199 0.000 1.076 223 K CA -0.770 55.430 56.287 -0.144 0.000 0.884 223 K CB 1.326 33.757 32.500 -0.115 0.000 1.394 223 K HN 0.744 nan 8.250 nan 0.000 0.476 224 N N 1.149 119.758 118.700 -0.152 0.000 2.411 224 N HA 0.055 4.795 4.740 -0.000 0.000 0.259 224 N C 0.087 175.462 175.510 -0.226 0.000 1.103 224 N CA -0.188 52.769 53.050 -0.155 0.000 0.954 224 N CB 0.984 39.450 38.487 -0.035 0.000 1.085 224 N HN 0.309 nan 8.380 nan 0.000 0.485 225 K N 1.853 122.020 120.400 -0.389 0.000 2.062 225 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 225 K C -0.526 175.765 176.600 -0.515 0.000 1.051 225 K CA 1.464 57.362 56.287 -0.649 0.000 0.941 225 K CB 0.131 31.907 32.500 -1.208 0.000 0.719 225 K HN 0.488 nan 8.250 nan 0.000 0.440 226 Y N -1.975 118.336 120.300 0.019 0.000 2.602 226 Y HA 0.610 5.160 4.550 0.000 0.000 0.342 226 Y C -0.543 175.461 175.900 0.174 0.000 1.029 226 Y CA -1.552 56.602 58.100 0.090 0.000 1.080 226 Y CB 1.631 40.165 38.460 0.123 0.000 1.284 226 Y HN -0.449 nan 8.280 nan 0.000 0.485 227 V N 1.785 121.993 119.914 0.489 0.000 2.932 227 V HA 0.763 4.882 4.120 -0.000 0.000 0.307 227 V C -0.823 175.521 176.094 0.417 0.000 1.147 227 V CA -0.805 61.778 62.300 0.472 0.000 0.951 227 V CB 2.093 34.074 31.823 0.263 0.000 1.031 227 V HN 0.772 nan 8.190 nan 0.000 0.426 228 V N 0.000 120.130 119.914 0.360 0.000 2.409 228 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 228 V CA 0.000 62.377 62.300 0.129 0.000 1.235 228 V CB 0.000 31.766 31.823 -0.095 0.000 1.184 228 V HN 0.000 nan 8.190 nan 0.000 0.556