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 2r6k_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEKPKLHYFN ARGRMESTRW LLAAAGVEFE EKFIKSAEDL DKLRNDGYLM DATA SEQUENCE FQQVPMVEID GMKLVQTRAV LNYIASKYNL YGKDIKERAL IDMYIEGIAD DATA SEQUENCE LGEMILLLPV CPPEEKDAKL ALIKEKIKNR YFPAFEKVLK SHGQDYLVGN DATA SEQUENCE KLSRADIHLV ELLYYVEELD SSLISSFPLL KALKTRISNL PTVKKFLQPG DATA SEQUENCE SPRKPPMDEK SLEEARKIFR F 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.601 177.584 0.029 0.000 1.274 2 A CA 0.000 52.053 52.037 0.027 0.000 0.836 2 A CB 0.000 19.019 19.000 0.032 0.000 0.831 3 E N 1.006 121.228 120.200 0.036 0.000 2.222 3 E HA 0.450 4.797 4.350 -0.006 0.000 0.267 3 E C -1.265 175.365 176.600 0.050 0.000 0.884 3 E CA -0.941 55.480 56.400 0.035 0.000 0.764 3 E CB 1.880 31.598 29.700 0.029 0.000 1.169 3 E HN 0.454 nan 8.360 nan 0.000 0.413 4 K N 2.541 122.968 120.400 0.046 0.000 2.527 4 K HA 0.066 4.383 4.320 -0.006 0.000 0.278 4 K C -2.267 174.384 176.600 0.085 0.000 0.981 4 K CA -1.040 55.286 56.287 0.066 0.000 1.009 4 K CB -0.344 32.187 32.500 0.050 0.000 0.895 4 K HN 0.208 nan 8.250 nan 0.000 0.493 5 P HA -0.041 nan 4.420 nan 0.000 0.267 5 P C -1.032 176.330 177.300 0.103 0.000 1.200 5 P CA 0.137 63.305 63.100 0.113 0.000 0.772 5 P CB 0.480 32.261 31.700 0.133 0.000 0.855 6 K N 2.967 123.394 120.400 0.045 0.000 2.502 6 K HA 0.374 4.691 4.320 -0.006 0.000 0.254 6 K C -0.997 175.547 176.600 -0.093 0.000 0.947 6 K CA -0.486 55.783 56.287 -0.030 0.000 0.834 6 K CB 0.590 33.054 32.500 -0.060 0.000 1.112 6 K HN 0.389 nan 8.250 nan 0.000 0.427 7 L N 4.800 125.959 121.223 -0.107 0.000 2.276 7 L HA 0.326 4.662 4.340 -0.006 0.000 0.286 7 L C -0.002 176.784 176.870 -0.140 0.000 1.061 7 L CA -0.768 54.030 54.840 -0.071 0.000 0.807 7 L CB 0.878 42.910 42.059 -0.045 0.000 1.177 7 L HN 0.534 nan 8.230 nan 0.000 0.429 8 H N 4.194 123.349 119.070 0.142 0.000 2.690 8 H HA 0.355 4.908 4.556 -0.006 0.000 0.280 8 H C -1.147 174.406 175.328 0.374 0.000 1.138 8 H CA -0.068 56.103 56.048 0.206 0.000 1.241 8 H CB 1.065 30.941 29.762 0.190 0.000 1.394 8 H HN 0.517 nan 8.280 nan 0.000 0.489 9 Y N 2.657 123.165 120.300 0.346 0.000 2.840 9 Y HA 0.249 4.796 4.550 -0.006 0.000 0.324 9 Y C -0.874 175.377 175.900 0.584 0.000 1.378 9 Y CA -1.577 56.799 58.100 0.461 0.000 1.077 9 Y CB 1.296 39.981 38.460 0.375 0.000 1.361 9 Y HN 0.321 nan 8.280 nan 0.000 0.459 10 F N 0.764 120.747 119.950 0.054 0.000 2.348 10 F HA 0.450 4.974 4.527 -0.006 0.000 0.308 10 F C 0.147 176.177 175.800 0.383 0.000 1.175 10 F CA -0.924 57.198 58.000 0.203 0.000 1.080 10 F CB 0.450 39.477 39.000 0.046 0.000 1.341 10 F HN 0.405 nan 8.300 nan 0.000 0.518 11 N N 1.626 120.202 118.700 -0.206 0.000 3.034 11 N HA 0.466 5.202 4.740 -0.006 0.000 0.265 11 N C -1.388 173.771 175.510 -0.586 0.000 1.166 11 N CA 0.174 52.929 53.050 -0.491 0.000 1.081 11 N CB -0.226 37.793 38.487 -0.780 0.000 1.378 11 N HN 0.921 nan 8.380 nan 0.000 0.520 12 A N 1.865 124.362 122.820 -0.538 0.000 2.601 12 A HA 0.450 4.767 4.320 -0.006 0.000 0.291 12 A C 0.714 178.231 177.584 -0.112 0.000 1.075 12 A CA -0.673 51.089 52.037 -0.458 0.000 0.671 12 A CB 1.087 19.528 19.000 -0.930 0.000 1.277 12 A HN 0.401 nan 8.150 nan 0.000 0.417 13 R N 0.452 120.924 120.500 -0.046 0.000 2.151 13 R HA 0.154 4.491 4.340 -0.006 0.000 0.220 13 R C 1.800 178.121 176.300 0.035 0.000 1.120 13 R CA 1.965 58.070 56.100 0.008 0.000 0.882 13 R CB -0.757 29.515 30.300 -0.047 0.000 0.806 13 R HN 1.717 nan 8.270 nan 0.000 0.440 14 G N 0.620 109.489 108.800 0.114 0.000 2.632 14 G HA2 -0.395 3.562 3.960 -0.006 0.000 0.322 14 G HA3 -0.395 3.562 3.960 -0.006 0.000 0.322 14 G C 0.396 175.282 174.900 -0.024 0.000 1.326 14 G CA 0.948 46.170 45.100 0.203 0.000 0.986 14 G HN 0.477 nan 8.290 nan 0.000 0.541 15 R N -0.599 119.821 120.500 -0.132 0.000 2.310 15 R HA 0.253 4.590 4.340 -0.006 0.000 0.202 15 R C 2.160 178.241 176.300 -0.366 0.000 0.933 15 R CA 0.879 56.858 56.100 -0.201 0.000 1.054 15 R CB 0.010 30.279 30.300 -0.052 0.000 0.985 15 R HN 0.397 nan 8.270 nan 0.000 0.489 16 M N 0.217 119.438 119.600 -0.630 0.000 2.514 16 M HA 0.090 4.567 4.480 -0.006 0.000 0.258 16 M C 1.618 177.845 176.300 -0.122 0.000 1.159 16 M CA 1.125 56.173 55.300 -0.420 0.000 1.116 16 M CB 0.430 32.708 32.600 -0.538 0.000 1.333 16 M HN -0.211 nan 8.290 nan 0.000 0.487 17 E N 0.172 120.356 120.200 -0.026 0.000 2.097 17 E HA -0.173 4.174 4.350 -0.006 0.000 0.196 17 E C 1.823 178.612 176.600 0.316 0.000 1.000 17 E CA 2.042 58.575 56.400 0.222 0.000 0.804 17 E CB -0.260 29.597 29.700 0.262 0.000 0.740 17 E HN 0.643 nan 8.360 nan 0.000 0.454 18 S N -1.786 114.000 115.700 0.144 0.000 2.453 18 S HA -0.069 4.398 4.470 -0.006 0.000 0.231 18 S C 2.015 176.715 174.600 0.168 0.000 1.005 18 S CA 1.225 59.516 58.200 0.151 0.000 0.949 18 S CB -0.302 62.890 63.200 -0.013 0.000 0.774 18 S HN 0.164 nan 8.310 nan 0.000 0.510 19 T N 2.144 116.729 114.554 0.051 0.000 2.770 19 T HA 0.092 4.439 4.350 -0.006 0.000 0.258 19 T C 1.962 176.558 174.700 -0.174 0.000 1.039 19 T CA 0.804 62.874 62.100 -0.050 0.000 1.143 19 T CB -0.172 68.634 68.868 -0.103 0.000 0.866 19 T HN 0.378 nan 8.240 nan 0.000 0.428 20 R N -0.062 120.337 120.500 -0.168 0.000 2.122 20 R HA -0.175 4.162 4.340 -0.006 0.000 0.236 20 R C 2.270 178.415 176.300 -0.258 0.000 1.129 20 R CA 2.113 58.102 56.100 -0.183 0.000 0.925 20 R CB -0.525 29.898 30.300 0.205 0.000 0.850 20 R HN 0.398 nan 8.270 nan 0.000 0.431 21 W N 0.693 121.828 121.300 -0.274 0.000 2.301 21 W HA -0.263 4.394 4.660 -0.006 0.000 0.325 21 W C 2.211 178.458 176.519 -0.454 0.000 1.250 21 W CA 1.113 58.139 57.345 -0.532 0.000 1.261 21 W CB -1.007 28.389 29.460 -0.107 0.000 1.157 21 W HN 0.147 nan 8.180 nan 0.000 0.473 22 L N -0.066 121.163 121.223 0.009 0.000 1.989 22 L HA -0.196 4.141 4.340 -0.006 0.000 0.211 22 L C 2.284 179.068 176.870 -0.143 0.000 1.071 22 L CA 1.900 56.695 54.840 -0.074 0.000 0.749 22 L CB -1.286 40.764 42.059 -0.016 0.000 0.890 22 L HN -0.000 nan 8.230 nan 0.000 0.431 23 L N -0.973 120.142 121.223 -0.180 0.000 2.079 23 L HA -0.220 4.117 4.340 -0.006 0.000 0.210 23 L C 2.613 179.423 176.870 -0.101 0.000 1.081 23 L CA 1.172 55.918 54.840 -0.156 0.000 0.752 23 L CB -0.913 41.004 42.059 -0.237 0.000 0.896 23 L HN 0.393 nan 8.230 nan 0.000 0.433 24 A N 0.057 122.782 122.820 -0.159 0.000 1.902 24 A HA -0.155 4.162 4.320 -0.006 0.000 0.217 24 A C 2.556 180.001 177.584 -0.232 0.000 1.181 24 A CA 1.657 53.561 52.037 -0.222 0.000 0.623 24 A CB -0.696 17.904 19.000 -0.668 0.000 0.818 24 A HN 0.391 nan 8.150 nan 0.000 0.443 25 A N -0.117 122.547 122.820 -0.260 0.000 1.940 25 A HA 0.147 4.464 4.320 -0.006 0.000 0.219 25 A C 2.365 179.875 177.584 -0.124 0.000 1.176 25 A CA 1.954 53.903 52.037 -0.147 0.000 0.631 25 A CB -0.906 18.037 19.000 -0.094 0.000 0.814 25 A HN 1.141 nan 8.150 nan 0.000 0.446 26 A N -1.353 121.370 122.820 -0.161 0.000 2.216 26 A HA 0.359 4.676 4.320 -0.006 0.000 0.214 26 A C 1.810 179.251 177.584 -0.239 0.000 1.160 26 A CA 1.255 53.166 52.037 -0.210 0.000 0.725 26 A CB -1.243 17.560 19.000 -0.330 0.000 0.784 26 A HN 1.971 nan 8.150 nan 0.000 0.472 27 G N -0.936 107.757 108.800 -0.178 0.000 2.295 27 G HA2 -0.163 3.794 3.960 -0.006 0.000 0.287 27 G HA3 -0.163 3.794 3.960 -0.006 0.000 0.287 27 G C -0.027 174.766 174.900 -0.180 0.000 1.055 27 G CA 0.295 45.309 45.100 -0.143 0.000 0.922 27 G HN 0.859 nan 8.290 nan 0.000 0.503 28 V N 0.171 119.964 119.914 -0.201 0.000 2.407 28 V HA 0.383 4.500 4.120 -0.006 0.000 0.278 28 V C 0.736 176.843 176.094 0.021 0.000 1.037 28 V CA -0.824 61.388 62.300 -0.147 0.000 0.900 28 V CB 1.848 33.523 31.823 -0.247 0.000 0.983 28 V HN 0.436 nan 8.190 nan 0.000 0.459 29 E N 4.194 124.378 120.200 -0.027 0.000 2.259 29 E HA 0.434 4.781 4.350 -0.006 0.000 0.281 29 E C -1.205 175.406 176.600 0.018 0.000 1.037 29 E CA -0.228 56.112 56.400 -0.099 0.000 0.854 29 E CB 0.896 30.531 29.700 -0.109 0.000 1.051 29 E HN 0.580 nan 8.360 nan 0.000 0.409 30 F N 1.043 120.969 119.950 -0.040 0.000 2.611 30 F HA 0.570 5.094 4.527 -0.005 0.000 0.324 30 F C -0.219 175.554 175.800 -0.046 0.000 1.061 30 F CA -1.131 56.848 58.000 -0.035 0.000 0.954 30 F CB 0.877 39.859 39.000 -0.030 0.000 1.301 30 F HN 0.156 nan 8.300 nan 0.000 0.482 31 E N 0.542 120.843 120.200 0.168 0.000 2.222 31 E HA 0.402 4.749 4.350 -0.006 0.000 0.267 31 E C -1.245 175.373 176.600 0.029 0.000 0.963 31 E CA -0.960 55.450 56.400 0.017 0.000 0.837 31 E CB 2.244 31.925 29.700 -0.032 0.000 1.183 31 E HN 0.675 nan 8.360 nan 0.000 0.403 32 E N 1.162 121.267 120.200 -0.158 0.000 2.227 32 E HA 0.326 4.673 4.350 -0.006 0.000 0.268 32 E C -0.828 175.422 176.600 -0.584 0.000 0.907 32 E CA -0.762 55.394 56.400 -0.405 0.000 0.786 32 E CB 2.352 31.665 29.700 -0.646 0.000 1.191 32 E HN 0.148 nan 8.360 nan 0.000 0.411 33 K N 2.851 122.922 120.400 -0.548 0.000 2.449 33 K HA 0.278 4.595 4.320 -0.006 0.000 0.257 33 K C -1.446 175.032 176.600 -0.204 0.000 0.989 33 K CA -0.521 55.544 56.287 -0.370 0.000 0.916 33 K CB 0.409 32.787 32.500 -0.203 0.000 1.136 33 K HN 0.257 nan 8.250 nan 0.000 0.439 34 F N 5.533 125.553 119.950 0.118 0.000 2.438 34 F HA 0.276 4.800 4.527 -0.005 0.000 0.360 34 F C 0.540 176.424 175.800 0.141 0.000 1.118 34 F CA -0.790 57.296 58.000 0.143 0.000 1.164 34 F CB 0.173 39.237 39.000 0.107 0.000 1.131 34 F HN 0.326 nan 8.300 nan 0.000 0.527 35 I N 5.418 126.197 120.570 0.348 0.000 2.662 35 I HA -0.042 4.124 4.170 -0.006 0.000 0.285 35 I C 1.191 177.424 176.117 0.192 0.000 1.161 35 I CA 0.313 61.743 61.300 0.217 0.000 1.415 35 I CB 0.465 38.565 38.000 0.167 0.000 1.385 35 I HN 0.495 nan 8.210 nan 0.000 0.552 36 K N 4.339 124.802 120.400 0.106 0.000 2.358 36 K HA 0.195 4.511 4.320 -0.006 0.000 0.200 36 K C 0.047 176.635 176.600 -0.020 0.000 1.030 36 K CA 0.183 56.510 56.287 0.068 0.000 1.097 36 K CB 0.493 33.035 32.500 0.070 0.000 0.862 36 K HN 0.789 nan 8.250 nan 0.000 0.534 37 S N -2.319 113.335 115.700 -0.076 0.000 2.567 37 S HA 0.508 4.974 4.470 -0.006 0.000 0.270 37 S C 0.723 175.222 174.600 -0.168 0.000 1.152 37 S CA -0.272 57.859 58.200 -0.116 0.000 0.835 37 S CB 1.441 64.601 63.200 -0.067 0.000 1.115 37 S HN -0.060 nan 8.310 nan 0.000 0.459 38 A N 1.211 123.923 122.820 -0.180 0.000 1.948 38 A HA -0.126 4.191 4.320 -0.006 0.000 0.220 38 A C 1.914 179.431 177.584 -0.111 0.000 1.177 38 A CA 2.150 54.086 52.037 -0.169 0.000 0.636 38 A CB -1.077 17.842 19.000 -0.135 0.000 0.815 38 A HN 0.837 nan 8.150 nan 0.000 0.449 39 E N 0.607 120.758 120.200 -0.081 0.000 2.085 39 E HA -0.185 4.162 4.350 -0.006 0.000 0.194 39 E C 1.515 178.083 176.600 -0.054 0.000 0.994 39 E CA 1.491 57.857 56.400 -0.058 0.000 0.801 39 E CB -0.631 29.043 29.700 -0.042 0.000 0.743 39 E HN 0.616 nan 8.360 nan 0.000 0.453 40 D N 0.068 120.438 120.400 -0.051 0.000 2.178 40 D HA -0.106 4.530 4.640 -0.006 0.000 0.202 40 D C 1.977 178.257 176.300 -0.033 0.000 0.974 40 D CA 0.416 54.401 54.000 -0.025 0.000 0.841 40 D CB -0.155 40.651 40.800 0.009 0.000 0.953 40 D HN 0.095 nan 8.370 nan 0.000 0.478 41 L N 0.690 121.875 121.223 -0.063 0.000 2.179 41 L HA -0.045 4.291 4.340 -0.006 0.000 0.208 41 L C 1.216 178.061 176.870 -0.041 0.000 1.096 41 L CA 1.609 56.417 54.840 -0.053 0.000 0.779 41 L CB -0.237 41.756 42.059 -0.110 0.000 0.922 41 L HN -0.203 nan 8.230 nan 0.000 0.443 42 D N -0.273 120.095 120.400 -0.052 0.000 2.178 42 D HA -0.183 4.454 4.640 -0.006 0.000 0.202 42 D C 2.005 178.269 176.300 -0.060 0.000 0.974 42 D CA 0.766 54.740 54.000 -0.045 0.000 0.841 42 D CB -0.020 40.754 40.800 -0.043 0.000 0.953 42 D HN 0.357 nan 8.370 nan 0.000 0.478 43 K N 0.848 121.205 120.400 -0.072 0.000 2.002 43 K HA -0.107 4.209 4.320 -0.006 0.000 0.209 43 K C 2.282 178.780 176.600 -0.170 0.000 1.048 43 K CA 0.678 56.901 56.287 -0.106 0.000 0.930 43 K CB -0.277 32.166 32.500 -0.095 0.000 0.714 43 K HN 0.139 nan 8.250 nan 0.000 0.438 44 L N 0.644 121.774 121.223 -0.156 0.000 2.043 44 L HA -0.222 4.114 4.340 -0.006 0.000 0.212 44 L C 2.691 179.496 176.870 -0.109 0.000 1.075 44 L CA 1.503 56.233 54.840 -0.184 0.000 0.752 44 L CB -0.545 41.462 42.059 -0.088 0.000 0.891 44 L HN 0.169 nan 8.230 nan 0.000 0.432 45 R N 0.131 120.597 120.500 -0.056 0.000 2.080 45 R HA -0.140 4.197 4.340 -0.006 0.000 0.236 45 R C 2.147 178.417 176.300 -0.050 0.000 1.137 45 R CA 1.696 57.779 56.100 -0.028 0.000 0.943 45 R CB -0.577 29.719 30.300 -0.007 0.000 0.846 45 R HN 0.455 nan 8.270 nan 0.000 0.431 46 N N 0.760 119.416 118.700 -0.074 0.000 2.270 46 N HA -0.108 4.628 4.740 -0.006 0.000 0.181 46 N C 0.892 176.341 175.510 -0.101 0.000 1.016 46 N CA 1.072 54.078 53.050 -0.073 0.000 0.870 46 N CB -0.231 38.215 38.487 -0.067 0.000 0.979 46 N HN 0.180 nan 8.380 nan 0.000 0.431 47 D N -0.051 120.235 120.400 -0.190 0.000 2.378 47 D HA 0.064 4.701 4.640 -0.006 0.000 0.227 47 D C 1.201 177.440 176.300 -0.101 0.000 1.012 47 D CA 0.593 54.433 54.000 -0.267 0.000 0.905 47 D CB -0.261 40.162 40.800 -0.628 0.000 0.895 47 D HN 0.379 nan 8.370 nan 0.000 0.532 48 G N 0.308 109.095 108.800 -0.023 0.000 2.143 48 G HA2 -0.349 3.608 3.960 -0.006 0.000 0.249 48 G HA3 -0.349 3.608 3.960 -0.006 0.000 0.249 48 G C 0.667 175.677 174.900 0.183 0.000 0.981 48 G CA -0.005 45.138 45.100 0.071 0.000 0.665 48 G HN 0.289 nan 8.290 nan 0.000 0.528 49 Y N -0.080 120.175 120.300 -0.074 0.000 2.546 49 Y HA 0.389 4.936 4.550 -0.005 0.000 0.287 49 Y C 1.597 177.440 175.900 -0.095 0.000 1.158 49 Y CA -0.023 58.019 58.100 -0.096 0.000 1.307 49 Y CB 0.223 38.596 38.460 -0.144 0.000 1.036 49 Y HN 0.323 nan 8.280 nan 0.000 0.532 50 L N -0.016 121.244 121.223 0.062 0.000 2.342 50 L HA 0.266 4.602 4.340 -0.006 0.000 0.276 50 L C 1.269 178.084 176.870 -0.091 0.000 0.997 50 L CA -0.297 54.547 54.840 0.007 0.000 0.838 50 L CB 1.657 43.746 42.059 0.050 0.000 1.224 50 L HN 0.026 nan 8.230 nan 0.000 0.416 51 M N 2.796 122.264 119.600 -0.221 0.000 2.108 51 M HA -0.126 4.350 4.480 -0.006 0.000 0.261 51 M C 0.436 176.340 176.300 -0.660 0.000 1.066 51 M CA 2.330 57.329 55.300 -0.502 0.000 1.107 51 M CB 0.123 32.293 32.600 -0.718 0.000 1.356 51 M HN 0.472 nan 8.290 nan 0.000 0.406 52 F N 0.938 120.909 119.950 0.034 0.000 2.730 52 F HA 0.264 4.787 4.527 -0.008 0.000 0.295 52 F C 0.407 176.233 175.800 0.043 0.000 1.143 52 F CA -0.477 57.543 58.000 0.033 0.000 1.367 52 F CB -0.323 38.694 39.000 0.028 0.000 0.970 52 F HN 0.250 nan 8.300 nan 0.000 0.514 53 Q N -0.541 119.326 119.800 0.112 0.000 2.468 53 Q HA -0.259 4.077 4.340 -0.006 0.000 0.256 53 Q C -0.426 175.663 176.000 0.149 0.000 0.984 53 Q CA 0.839 56.707 55.803 0.108 0.000 1.110 53 Q CB -2.347 26.451 28.738 0.100 0.000 1.527 53 Q HN 0.585 nan 8.270 nan 0.000 0.535 54 Q N -0.577 119.331 119.800 0.180 0.000 2.413 54 Q HA 0.744 5.080 4.340 -0.006 0.000 0.276 54 Q C 0.036 176.166 176.000 0.216 0.000 1.099 54 Q CA -0.598 55.326 55.803 0.202 0.000 0.814 54 Q CB 2.714 31.565 28.738 0.189 0.000 1.379 54 Q HN 0.146 nan 8.270 nan 0.000 0.436 55 V N -1.739 118.338 119.914 0.271 0.000 3.096 55 V HA 0.643 4.760 4.120 -0.006 0.000 0.319 55 V C -2.500 173.809 176.094 0.359 0.000 1.082 55 V CA -2.495 60.004 62.300 0.332 0.000 1.022 55 V CB 0.528 32.606 31.823 0.425 0.000 1.103 55 V HN 0.583 nan 8.190 nan 0.000 0.455 56 P HA 0.149 nan 4.420 nan 0.000 0.264 56 P C -0.562 176.892 177.300 0.255 0.000 1.183 56 P CA 0.367 63.675 63.100 0.348 0.000 0.763 56 P CB 0.162 31.946 31.700 0.139 0.000 0.807 57 M N 3.258 123.024 119.600 0.277 0.000 2.530 57 M HA 0.445 4.922 4.480 -0.006 0.000 0.307 57 M C -1.835 174.596 176.300 0.218 0.000 1.161 57 M CA -0.948 54.474 55.300 0.203 0.000 0.903 57 M CB 2.411 35.109 32.600 0.163 0.000 1.711 57 M HN -0.014 nan 8.290 nan 0.000 0.451 58 V N 3.759 123.753 119.914 0.134 0.000 2.482 58 V HA 0.344 4.460 4.120 -0.006 0.000 0.295 58 V C -0.736 175.396 176.094 0.064 0.000 1.026 58 V CA -0.757 61.603 62.300 0.101 0.000 0.856 58 V CB 1.938 33.788 31.823 0.045 0.000 1.001 58 V HN 0.819 nan 8.190 nan 0.000 0.424 59 E N 5.372 125.623 120.200 0.085 0.000 2.194 59 E HA 0.642 4.988 4.350 -0.006 0.000 0.284 59 E C -0.648 175.964 176.600 0.019 0.000 1.035 59 E CA -0.125 56.287 56.400 0.019 0.000 0.836 59 E CB 2.145 31.856 29.700 0.020 0.000 1.070 59 E HN 0.585 nan 8.360 nan 0.000 0.401 60 I N 2.132 122.696 120.570 -0.010 0.000 2.722 60 I HA 0.090 4.256 4.170 -0.006 0.000 0.292 60 I C -1.237 174.876 176.117 -0.008 0.000 1.267 60 I CA -0.522 60.800 61.300 0.036 0.000 1.036 60 I CB 1.808 39.871 38.000 0.105 0.000 1.281 60 I HN 0.402 nan 8.210 nan 0.000 0.423 61 D N 5.522 125.948 120.400 0.043 0.000 2.701 61 D HA -0.190 4.447 4.640 -0.006 0.000 0.235 61 D C 0.928 177.211 176.300 -0.028 0.000 1.155 61 D CA 1.809 55.827 54.000 0.030 0.000 0.649 61 D CB -1.255 39.605 40.800 0.100 0.000 1.050 61 D HN 1.261 nan 8.370 nan 0.000 0.425 62 G N -1.369 107.409 108.800 -0.037 0.000 2.155 62 G HA2 -0.352 3.605 3.960 -0.006 0.000 0.257 62 G HA3 -0.352 3.605 3.960 -0.006 0.000 0.257 62 G C 0.296 175.142 174.900 -0.090 0.000 0.983 62 G CA 0.754 45.820 45.100 -0.057 0.000 0.676 62 G HN 0.461 nan 8.290 nan 0.000 0.528 63 M N -1.081 118.449 119.600 -0.115 0.000 2.598 63 M HA 0.592 5.069 4.480 -0.006 0.000 0.317 63 M C -0.105 176.112 176.300 -0.138 0.000 1.179 63 M CA -0.825 54.389 55.300 -0.143 0.000 0.936 63 M CB 1.982 34.459 32.600 -0.205 0.000 1.713 63 M HN -0.064 nan 8.290 nan 0.000 0.460 64 K N 2.714 123.030 120.400 -0.141 0.000 2.385 64 K HA 0.447 4.764 4.320 -0.006 0.000 0.229 64 K C -1.183 175.362 176.600 -0.091 0.000 1.089 64 K CA 0.099 56.308 56.287 -0.129 0.000 1.060 64 K CB 0.032 32.430 32.500 -0.171 0.000 1.698 64 K HN 0.548 nan 8.250 nan 0.000 0.469 65 L N 3.543 124.722 121.223 -0.074 0.000 2.369 65 L HA 0.216 4.552 4.340 -0.006 0.000 0.279 65 L C 0.410 177.289 176.870 0.015 0.000 1.108 65 L CA -0.632 54.179 54.840 -0.048 0.000 0.852 65 L CB 0.340 42.358 42.059 -0.069 0.000 1.169 65 L HN 0.249 nan 8.230 nan 0.000 0.452 66 V N 1.804 121.739 119.914 0.035 0.000 3.211 66 V HA 0.554 4.671 4.120 -0.006 0.000 0.319 66 V C -0.496 175.677 176.094 0.131 0.000 1.096 66 V CA -0.684 61.676 62.300 0.100 0.000 1.029 66 V CB 1.671 33.565 31.823 0.118 0.000 1.137 66 V HN 0.836 nan 8.190 nan 0.000 0.453 67 Q N 0.506 120.398 119.800 0.153 0.000 2.476 67 Q HA -0.132 4.205 4.340 -0.006 0.000 0.256 67 Q C 0.925 176.970 176.000 0.076 0.000 1.269 67 Q CA 0.871 56.747 55.803 0.122 0.000 0.627 67 Q CB -1.782 27.041 28.738 0.142 0.000 0.751 67 Q HN 1.228 nan 8.270 nan 0.000 0.317 68 T N 1.739 116.321 114.554 0.046 0.000 2.653 68 T HA -0.277 4.069 4.350 -0.006 0.000 0.267 68 T C 1.637 176.350 174.700 0.022 0.000 1.037 68 T CA 2.109 64.217 62.100 0.015 0.000 1.159 68 T CB -0.014 68.840 68.868 -0.023 0.000 0.859 68 T HN 0.463 nan 8.240 nan 0.000 0.449 69 R N 0.709 121.226 120.500 0.028 0.000 2.148 69 R HA 0.214 4.551 4.340 -0.006 0.000 0.223 69 R C 2.875 179.225 176.300 0.083 0.000 1.088 69 R CA 0.873 56.996 56.100 0.040 0.000 0.985 69 R CB -0.379 29.942 30.300 0.035 0.000 0.880 69 R HN 0.410 nan 8.270 nan 0.000 0.451 70 A N 0.938 123.811 122.820 0.088 0.000 1.877 70 A HA -0.113 4.203 4.320 -0.006 0.000 0.216 70 A C 2.331 179.991 177.584 0.126 0.000 1.186 70 A CA 1.359 53.458 52.037 0.104 0.000 0.620 70 A CB -0.519 18.531 19.000 0.084 0.000 0.822 70 A HN 0.082 nan 8.150 nan 0.000 0.443 71 V N 0.233 120.206 119.914 0.098 0.000 2.261 71 V HA -0.264 3.853 4.120 -0.006 0.000 0.246 71 V C 2.576 178.757 176.094 0.145 0.000 1.047 71 V CA 1.941 64.309 62.300 0.113 0.000 1.015 71 V CB -0.965 30.898 31.823 0.067 0.000 0.642 71 V HN 0.570 nan 8.190 nan 0.000 0.446 72 L N 0.365 121.643 121.223 0.093 0.000 1.997 72 L HA -0.274 4.062 4.340 -0.006 0.000 0.216 72 L C 2.544 179.474 176.870 0.101 0.000 1.074 72 L CA 1.987 56.876 54.840 0.081 0.000 0.763 72 L CB -0.880 41.199 42.059 0.033 0.000 0.890 72 L HN 0.406 nan 8.230 nan 0.000 0.434 73 N N -0.948 117.850 118.700 0.162 0.000 2.084 73 N HA -0.230 4.507 4.740 -0.006 0.000 0.190 73 N C 1.698 177.377 175.510 0.281 0.000 1.030 73 N CA 1.298 54.528 53.050 0.300 0.000 0.849 73 N CB -0.583 38.121 38.487 0.362 0.000 1.012 73 N HN 0.293 nan 8.380 nan 0.000 0.423 74 Y N 1.645 122.016 120.300 0.117 0.000 2.053 74 Y HA -0.167 4.378 4.550 -0.008 0.000 0.277 74 Y C 2.236 178.160 175.900 0.039 0.000 1.159 74 Y CA 1.545 59.683 58.100 0.062 0.000 1.125 74 Y CB -0.651 37.830 38.460 0.036 0.000 0.969 74 Y HN -0.017 nan 8.280 nan 0.000 0.492 75 I N 0.078 120.659 120.570 0.018 0.000 2.208 75 I HA -0.364 3.803 4.170 -0.006 0.000 0.245 75 I C 2.678 178.801 176.117 0.010 0.000 1.097 75 I CA 1.382 62.693 61.300 0.018 0.000 1.363 75 I CB -0.825 37.264 38.000 0.148 0.000 1.051 75 I HN 0.351 nan 8.210 nan 0.000 0.413 76 A N 0.098 122.926 122.820 0.013 0.000 1.883 76 A HA -0.216 4.101 4.320 -0.006 0.000 0.217 76 A C 2.489 180.104 177.584 0.051 0.000 1.186 76 A CA 2.419 54.447 52.037 -0.015 0.000 0.624 76 A CB -0.796 18.067 19.000 -0.228 0.000 0.822 76 A HN 0.427 nan 8.150 nan 0.000 0.444 77 S N -0.481 115.265 115.700 0.078 0.000 2.357 77 S HA -0.127 4.340 4.470 -0.006 0.000 0.221 77 S C 1.966 176.455 174.600 -0.185 0.000 1.031 77 S CA 1.391 59.597 58.200 0.009 0.000 0.982 77 S CB -0.306 62.883 63.200 -0.017 0.000 0.853 77 S HN 0.661 nan 8.310 nan 0.000 0.458 78 K N 0.492 120.638 120.400 -0.424 0.000 2.074 78 K HA -0.159 4.158 4.320 -0.006 0.000 0.209 78 K C 0.435 176.670 176.600 -0.608 0.000 1.048 78 K CA 1.445 57.343 56.287 -0.648 0.000 0.926 78 K CB -0.190 31.663 32.500 -1.080 0.000 0.713 78 K HN 0.414 nan 8.250 nan 0.000 0.444 79 Y N 1.238 121.471 120.300 -0.112 0.000 2.718 79 Y HA 0.234 4.782 4.550 -0.004 0.000 0.322 79 Y C -0.282 175.578 175.900 -0.066 0.000 1.122 79 Y CA -0.733 57.319 58.100 -0.080 0.000 1.348 79 Y CB -0.273 38.143 38.460 -0.074 0.000 1.174 79 Y HN 0.089 nan 8.280 nan 0.000 0.523 80 N N 1.143 119.843 118.700 -0.000 0.000 2.705 80 N HA -0.217 4.520 4.740 -0.006 0.000 0.255 80 N C -0.189 175.325 175.510 0.007 0.000 1.008 80 N CA 0.790 53.840 53.050 0.000 0.000 0.742 80 N CB -1.185 37.295 38.487 -0.012 0.000 0.906 80 N HN 0.547 nan 8.380 nan 0.000 0.541 81 L N -1.095 120.143 121.223 0.025 0.000 3.333 81 L HA 0.157 4.494 4.340 -0.006 0.000 0.299 81 L C 0.083 176.957 176.870 0.007 0.000 1.256 81 L CA -0.092 54.738 54.840 -0.017 0.000 1.037 81 L CB 0.286 42.318 42.059 -0.046 0.000 1.423 81 L HN 0.100 nan 8.230 nan 0.000 0.605 82 Y N 1.110 121.380 120.300 -0.050 0.000 2.736 82 Y HA 0.519 5.069 4.550 0.000 0.000 0.293 82 Y C 1.024 176.898 175.900 -0.044 0.000 1.062 82 Y CA -0.442 57.635 58.100 -0.040 0.000 1.247 82 Y CB 0.187 38.624 38.460 -0.038 0.000 1.200 82 Y HN 0.186 nan 8.280 nan 0.000 0.552 83 G N 1.457 110.332 108.800 0.125 0.000 2.855 83 G HA2 -0.322 3.635 3.960 -0.006 0.000 0.352 83 G HA3 -0.322 3.635 3.960 -0.006 0.000 0.352 83 G C 0.521 175.431 174.900 0.018 0.000 1.415 83 G CA -0.006 45.127 45.100 0.056 0.000 0.871 83 G HN 0.510 nan 8.290 nan 0.000 0.543 84 K N -0.341 120.056 120.400 -0.005 0.000 2.358 84 K HA 0.501 4.818 4.320 -0.006 0.000 0.200 84 K C 0.364 176.946 176.600 -0.030 0.000 1.030 84 K CA 0.814 57.089 56.287 -0.019 0.000 1.097 84 K CB 0.504 32.993 32.500 -0.019 0.000 0.862 84 K HN 0.971 nan 8.250 nan 0.000 0.534 85 D N -1.502 118.876 120.400 -0.036 0.000 2.809 85 D HA 0.015 4.652 4.640 -0.006 0.000 0.336 85 D C 0.275 176.538 176.300 -0.063 0.000 1.367 85 D CA -0.840 53.132 54.000 -0.047 0.000 0.815 85 D CB -0.036 40.744 40.800 -0.033 0.000 1.381 85 D HN -0.088 nan 8.370 nan 0.000 0.471 86 I N 0.007 120.538 120.570 -0.064 0.000 2.286 86 I HA -0.146 4.021 4.170 -0.006 0.000 0.245 86 I C 1.692 177.777 176.117 -0.052 0.000 1.104 86 I CA 0.903 62.160 61.300 -0.073 0.000 1.397 86 I CB -0.055 37.907 38.000 -0.062 0.000 1.072 86 I HN 0.319 nan 8.210 nan 0.000 0.417 87 K N 0.413 120.792 120.400 -0.035 0.000 2.057 87 K HA -0.207 4.110 4.320 -0.006 0.000 0.207 87 K C 1.908 178.493 176.600 -0.025 0.000 1.049 87 K CA 1.398 57.671 56.287 -0.024 0.000 0.931 87 K CB -0.194 32.298 32.500 -0.012 0.000 0.714 87 K HN 0.467 nan 8.250 nan 0.000 0.440 88 E N 0.695 120.882 120.200 -0.021 0.000 2.051 88 E HA -0.192 4.155 4.350 -0.006 0.000 0.192 88 E C 2.165 178.762 176.600 -0.005 0.000 0.991 88 E CA 0.808 57.200 56.400 -0.013 0.000 0.799 88 E CB -0.033 29.666 29.700 -0.001 0.000 0.748 88 E HN 0.197 nan 8.360 nan 0.000 0.449 89 R N 0.687 121.183 120.500 -0.007 0.000 2.127 89 R HA -0.167 4.170 4.340 -0.006 0.000 0.238 89 R C 2.064 178.383 176.300 0.032 0.000 1.134 89 R CA 1.335 57.451 56.100 0.027 0.000 0.975 89 R CB -0.145 30.023 30.300 -0.220 0.000 0.865 89 R HN 0.117 nan 8.270 nan 0.000 0.447 90 A N 1.117 123.923 122.820 -0.023 0.000 1.897 90 A HA -0.042 4.274 4.320 -0.006 0.000 0.215 90 A C 2.189 179.728 177.584 -0.076 0.000 1.181 90 A CA 0.992 53.014 52.037 -0.025 0.000 0.620 90 A CB -0.372 18.613 19.000 -0.025 0.000 0.821 90 A HN 0.332 nan 8.150 nan 0.000 0.443 91 L N -0.549 120.586 121.223 -0.147 0.000 2.046 91 L HA -0.162 4.174 4.340 -0.006 0.000 0.208 91 L C 2.456 178.944 176.870 -0.638 0.000 1.077 91 L CA 1.179 55.778 54.840 -0.402 0.000 0.747 91 L CB -0.702 41.141 42.059 -0.360 0.000 0.896 91 L HN 0.336 nan 8.230 nan 0.000 0.432 92 I N 0.125 120.527 120.570 -0.280 0.000 2.208 92 I HA -0.321 3.845 4.170 -0.006 0.000 0.245 92 I C 2.170 178.274 176.117 -0.023 0.000 1.097 92 I CA 1.349 62.573 61.300 -0.127 0.000 1.363 92 I CB -0.355 37.682 38.000 0.062 0.000 1.051 92 I HN 0.276 nan 8.210 nan 0.000 0.413 93 D N 0.206 120.639 120.400 0.055 0.000 2.144 93 D HA -0.178 4.459 4.640 -0.006 0.000 0.200 93 D C 2.101 178.456 176.300 0.093 0.000 0.978 93 D CA 1.063 55.130 54.000 0.112 0.000 0.833 93 D CB -0.102 40.784 40.800 0.143 0.000 0.961 93 D HN 0.275 nan 8.370 nan 0.000 0.470 94 M N -0.367 119.260 119.600 0.044 0.000 2.059 94 M HA -0.250 4.226 4.480 -0.006 0.000 0.259 94 M C 1.839 178.333 176.300 0.323 0.000 1.072 94 M CA 1.426 56.804 55.300 0.130 0.000 1.117 94 M CB -0.133 32.519 32.600 0.086 0.000 1.320 94 M HN -0.031 nan 8.290 nan 0.000 0.408 95 Y N 0.994 121.433 120.300 0.232 0.000 2.053 95 Y HA -0.262 4.286 4.550 -0.003 0.000 0.277 95 Y C 2.454 178.545 175.900 0.319 0.000 1.159 95 Y CA 1.667 60.012 58.100 0.409 0.000 1.125 95 Y CB -1.785 36.902 38.460 0.377 0.000 0.969 95 Y HN 0.477 nan 8.280 nan 0.000 0.492 96 I N -2.015 118.747 120.570 0.321 0.000 2.830 96 I HA -0.070 4.097 4.170 -0.006 0.000 0.263 96 I C 1.600 177.781 176.117 0.107 0.000 1.230 96 I CA 1.368 62.765 61.300 0.162 0.000 1.480 96 I CB -0.242 37.830 38.000 0.120 0.000 1.095 96 I HN 0.029 nan 8.210 nan 0.000 0.455 97 E N 2.009 122.299 120.200 0.151 0.000 2.158 97 E HA -0.023 4.324 4.350 -0.006 0.000 0.191 97 E C 2.295 178.994 176.600 0.164 0.000 0.982 97 E CA 1.212 57.682 56.400 0.117 0.000 0.823 97 E CB -0.309 29.454 29.700 0.104 0.000 0.766 97 E HN 0.671 nan 8.360 nan 0.000 0.468 98 G N 1.443 110.421 108.800 0.296 0.000 2.418 98 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.217 98 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.217 98 G C 1.766 176.820 174.900 0.257 0.000 1.158 98 G CA 0.464 45.815 45.100 0.419 0.000 0.771 98 G HN 0.181 nan 8.290 nan 0.000 0.545 99 I N 1.360 122.093 120.570 0.271 0.000 2.163 99 I HA -0.219 3.948 4.170 -0.006 0.000 0.243 99 I C 3.275 179.339 176.117 -0.087 0.000 1.085 99 I CA 1.108 62.430 61.300 0.036 0.000 1.347 99 I CB -0.172 37.785 38.000 -0.071 0.000 1.044 99 I HN 0.255 nan 8.210 nan 0.000 0.408 100 A N 0.135 122.917 122.820 -0.064 0.000 1.972 100 A HA -0.224 4.092 4.320 -0.006 0.000 0.219 100 A C 1.874 179.404 177.584 -0.090 0.000 1.169 100 A CA 1.905 53.886 52.037 -0.092 0.000 0.635 100 A CB -0.518 18.433 19.000 -0.082 0.000 0.810 100 A HN 0.344 nan 8.150 nan 0.000 0.446 101 D N -0.441 119.910 120.400 -0.081 0.000 2.097 101 D HA -0.127 4.510 4.640 -0.006 0.000 0.195 101 D C 1.801 177.976 176.300 -0.208 0.000 0.989 101 D CA 1.192 55.138 54.000 -0.091 0.000 0.827 101 D CB -0.369 40.441 40.800 0.017 0.000 0.966 101 D HN 0.351 nan 8.370 nan 0.000 0.456 102 L N 0.610 121.569 121.223 -0.441 0.000 2.093 102 L HA 0.062 4.399 4.340 -0.006 0.000 0.208 102 L C 2.110 178.863 176.870 -0.194 0.000 1.085 102 L CA 1.820 56.398 54.840 -0.437 0.000 0.755 102 L CB -0.872 40.789 42.059 -0.663 0.000 0.904 102 L HN 0.056 nan 8.230 nan 0.000 0.435 103 G N -1.271 107.445 108.800 -0.140 0.000 2.408 103 G HA2 -0.305 3.651 3.960 -0.006 0.000 0.217 103 G HA3 -0.305 3.651 3.960 -0.006 0.000 0.217 103 G C 1.490 176.360 174.900 -0.049 0.000 1.150 103 G CA 0.805 45.873 45.100 -0.053 0.000 0.776 103 G HN 0.438 nan 8.290 nan 0.000 0.542 104 E N 0.202 120.361 120.200 -0.068 0.000 2.106 104 E HA -0.014 4.333 4.350 -0.006 0.000 0.192 104 E C 2.541 179.113 176.600 -0.047 0.000 0.984 104 E CA 0.881 57.248 56.400 -0.054 0.000 0.806 104 E CB -0.287 29.381 29.700 -0.053 0.000 0.750 104 E HN 0.449 nan 8.360 nan 0.000 0.458 105 M N -0.585 118.982 119.600 -0.055 0.000 2.159 105 M HA -0.109 4.368 4.480 -0.006 0.000 0.263 105 M C 1.887 178.170 176.300 -0.028 0.000 1.063 105 M CA 1.300 56.575 55.300 -0.041 0.000 1.110 105 M CB -0.116 32.454 32.600 -0.050 0.000 1.374 105 M HN 0.172 nan 8.290 nan 0.000 0.411 106 I N -0.748 119.805 120.570 -0.028 0.000 2.480 106 I HA -0.201 3.966 4.170 -0.006 0.000 0.251 106 I C 2.236 178.340 176.117 -0.022 0.000 1.124 106 I CA 0.362 61.654 61.300 -0.013 0.000 1.444 106 I CB -0.250 37.759 38.000 0.014 0.000 1.098 106 I HN 0.212 nan 8.210 nan 0.000 0.428 107 L N 0.739 121.945 121.223 -0.028 0.000 2.042 107 L HA -0.192 4.145 4.340 -0.006 0.000 0.210 107 L C 2.115 178.980 176.870 -0.008 0.000 1.076 107 L CA 2.024 56.846 54.840 -0.029 0.000 0.749 107 L CB -0.204 41.838 42.059 -0.027 0.000 0.893 107 L HN 0.172 nan 8.230 nan 0.000 0.432 108 L N -1.740 119.475 121.223 -0.014 0.000 2.513 108 L HA -0.008 4.328 4.340 -0.006 0.000 0.222 108 L C 2.189 179.062 176.870 0.005 0.000 1.096 108 L CA -0.042 54.791 54.840 -0.012 0.000 0.857 108 L CB -0.134 41.904 42.059 -0.034 0.000 1.026 108 L HN 0.307 nan 8.230 nan 0.000 0.469 109 L N 1.770 122.996 121.223 0.005 0.000 2.010 109 L HA -0.192 4.145 4.340 -0.006 0.000 0.219 109 L C -0.525 176.363 176.870 0.030 0.000 1.077 109 L CA 2.380 57.229 54.840 0.014 0.000 0.773 109 L CB -1.450 40.614 42.059 0.009 0.000 0.892 109 L HN 0.105 nan 8.230 nan 0.000 0.436 110 P HA -0.157 nan 4.420 nan 0.000 0.221 110 P C 1.698 179.051 177.300 0.088 0.000 1.141 110 P CA 1.258 64.395 63.100 0.062 0.000 0.794 110 P CB -0.067 31.677 31.700 0.073 0.000 0.764 111 V N -2.133 117.836 119.914 0.091 0.000 3.174 111 V HA -0.030 4.087 4.120 -0.006 0.000 0.254 111 V C 1.518 177.658 176.094 0.078 0.000 1.120 111 V CA 0.130 62.502 62.300 0.120 0.000 1.114 111 V CB -0.721 31.159 31.823 0.096 0.000 0.756 111 V HN 0.140 nan 8.190 nan 0.000 0.467 112 C N 2.158 121.486 119.300 0.047 0.000 2.641 112 C HA 0.143 4.600 4.460 -0.006 0.000 0.412 112 C C -1.612 173.400 174.990 0.038 0.000 1.312 112 C CA -0.793 58.245 59.018 0.033 0.000 1.838 112 C CB -0.003 27.751 27.740 0.023 0.000 2.682 112 C HN 0.330 nan 8.230 nan 0.000 0.627 113 P HA 0.178 nan 4.420 nan 0.000 0.269 113 P C -1.986 175.330 177.300 0.026 0.000 1.209 113 P CA -0.810 62.309 63.100 0.031 0.000 0.776 113 P CB 0.102 31.817 31.700 0.025 0.000 0.876 114 P HA -0.203 nan 4.420 nan 0.000 0.218 114 P C 1.229 178.540 177.300 0.017 0.000 1.146 114 P CA 1.360 64.473 63.100 0.021 0.000 0.813 114 P CB 0.162 31.873 31.700 0.019 0.000 0.778 115 E N -0.598 119.612 120.200 0.016 0.000 2.285 115 E HA -0.109 4.238 4.350 -0.006 0.000 0.194 115 E C 1.686 178.294 176.600 0.012 0.000 0.997 115 E CA 0.918 57.326 56.400 0.013 0.000 0.845 115 E CB -0.287 29.420 29.700 0.012 0.000 0.782 115 E HN 0.281 nan 8.360 nan 0.000 0.491 116 E N -0.450 119.759 120.200 0.014 0.000 2.340 116 E HA -0.010 4.337 4.350 -0.006 0.000 0.194 116 E C 1.601 178.209 176.600 0.013 0.000 0.996 116 E CA 0.112 56.520 56.400 0.012 0.000 0.869 116 E CB 0.121 29.828 29.700 0.012 0.000 0.835 116 E HN 0.039 nan 8.360 nan 0.000 0.493 117 K N 1.218 121.627 120.400 0.015 0.000 2.113 117 K HA -0.248 4.069 4.320 -0.006 0.000 0.208 117 K C 0.888 177.496 176.600 0.014 0.000 1.047 117 K CA 1.918 58.215 56.287 0.016 0.000 0.928 117 K CB 0.082 32.593 32.500 0.020 0.000 0.716 117 K HN -0.006 nan 8.250 nan 0.000 0.446 118 D N -0.026 120.381 120.400 0.013 0.000 2.123 118 D HA -0.043 4.593 4.640 -0.006 0.000 0.200 118 D C 1.785 178.091 176.300 0.010 0.000 0.976 118 D CA 1.315 55.322 54.000 0.012 0.000 0.831 118 D CB -0.203 40.604 40.800 0.011 0.000 0.974 118 D HN 0.338 nan 8.370 nan 0.000 0.469 119 A N 1.057 123.883 122.820 0.009 0.000 1.908 119 A HA -0.229 4.087 4.320 -0.006 0.000 0.218 119 A C 2.003 179.592 177.584 0.008 0.000 1.181 119 A CA 1.448 53.490 52.037 0.008 0.000 0.627 119 A CB -0.342 18.663 19.000 0.008 0.000 0.818 119 A HN 0.098 nan 8.150 nan 0.000 0.445 120 K N -0.882 119.523 120.400 0.008 0.000 1.985 120 K HA -0.119 4.198 4.320 -0.006 0.000 0.210 120 K C 2.036 178.640 176.600 0.007 0.000 1.047 120 K CA 1.427 57.718 56.287 0.008 0.000 0.932 120 K CB -0.622 31.882 32.500 0.007 0.000 0.716 120 K HN 0.426 nan 8.250 nan 0.000 0.439 121 L N 1.382 122.609 121.223 0.007 0.000 2.051 121 L HA -0.252 4.084 4.340 -0.006 0.000 0.214 121 L C 2.237 179.109 176.870 0.004 0.000 1.076 121 L CA 2.157 57.001 54.840 0.006 0.000 0.758 121 L CB -0.510 41.555 42.059 0.010 0.000 0.890 121 L HN 0.182 nan 8.230 nan 0.000 0.433 122 A N -1.039 121.784 122.820 0.006 0.000 2.070 122 A HA -0.143 4.174 4.320 -0.006 0.000 0.220 122 A C 2.195 179.782 177.584 0.005 0.000 1.159 122 A CA 1.856 53.897 52.037 0.006 0.000 0.656 122 A CB -0.770 18.235 19.000 0.007 0.000 0.800 122 A HN 0.606 nan 8.150 nan 0.000 0.453 123 L N -0.972 120.254 121.223 0.006 0.000 2.221 123 L HA 0.158 4.494 4.340 -0.006 0.000 0.202 123 L C 2.087 178.964 176.870 0.012 0.000 1.074 123 L CA 0.987 55.833 54.840 0.009 0.000 0.795 123 L CB -0.272 41.794 42.059 0.012 0.000 0.960 123 L HN 0.328 nan 8.230 nan 0.000 0.458 124 I N 0.496 121.069 120.570 0.005 0.000 2.091 124 I HA -0.440 3.726 4.170 -0.006 0.000 0.240 124 I C 2.417 178.519 176.117 -0.025 0.000 1.046 124 I CA 2.170 63.466 61.300 -0.008 0.000 1.306 124 I CB -0.589 37.401 38.000 -0.016 0.000 1.018 124 I HN 0.258 nan 8.210 nan 0.000 0.404 125 K N 0.048 120.435 120.400 -0.022 0.000 2.063 125 K HA -0.245 4.071 4.320 -0.006 0.000 0.208 125 K C 2.127 178.712 176.600 -0.026 0.000 1.048 125 K CA 1.665 57.932 56.287 -0.033 0.000 0.928 125 K CB -0.228 32.264 32.500 -0.013 0.000 0.713 125 K HN 0.174 nan 8.250 nan 0.000 0.442 126 E N 1.475 121.672 120.200 -0.006 0.000 2.058 126 E HA -0.167 4.180 4.350 -0.006 0.000 0.194 126 E C 1.661 178.260 176.600 -0.002 0.000 0.997 126 E CA 1.616 58.016 56.400 0.000 0.000 0.801 126 E CB 0.097 29.800 29.700 0.004 0.000 0.746 126 E HN 0.143 nan 8.360 nan 0.000 0.450 127 K N -0.310 120.099 120.400 0.016 0.000 2.097 127 K HA -0.079 4.238 4.320 -0.006 0.000 0.206 127 K C 2.221 178.863 176.600 0.069 0.000 1.049 127 K CA 1.276 57.599 56.287 0.060 0.000 0.933 127 K CB -0.198 32.401 32.500 0.165 0.000 0.717 127 K HN 0.180 nan 8.250 nan 0.000 0.442 128 I N 1.209 121.759 120.570 -0.033 0.000 2.099 128 I HA -0.342 3.824 4.170 -0.006 0.000 0.239 128 I C 2.160 178.097 176.117 -0.299 0.000 1.066 128 I CA 1.524 62.647 61.300 -0.295 0.000 1.324 128 I CB -0.187 37.503 38.000 -0.517 0.000 1.037 128 I HN 0.094 nan 8.210 nan 0.000 0.401 129 K N 0.272 120.608 120.400 -0.106 0.000 2.147 129 K HA -0.132 4.185 4.320 -0.006 0.000 0.205 129 K C 1.236 177.928 176.600 0.153 0.000 1.049 129 K CA 1.333 57.685 56.287 0.108 0.000 0.936 129 K CB 0.008 32.577 32.500 0.115 0.000 0.722 129 K HN 0.314 nan 8.250 nan 0.000 0.446 130 N N -1.268 117.455 118.700 0.038 0.000 2.193 130 N HA 0.039 4.775 4.740 -0.006 0.000 0.210 130 N C 1.060 176.537 175.510 -0.056 0.000 1.215 130 N CA 0.239 53.305 53.050 0.026 0.000 0.901 130 N CB 0.755 39.245 38.487 0.005 0.000 1.060 130 N HN 0.082 nan 8.380 nan 0.000 0.508 131 R N -0.980 119.440 120.500 -0.133 0.000 2.191 131 R HA 0.204 4.541 4.340 -0.006 0.000 0.187 131 R C 1.120 177.157 176.300 -0.439 0.000 1.078 131 R CA 0.302 56.204 56.100 -0.330 0.000 1.139 131 R CB -0.184 29.830 30.300 -0.477 0.000 1.120 131 R HN -0.079 nan 8.270 nan 0.000 0.536 132 Y N -0.040 120.199 120.300 -0.102 0.000 2.176 132 Y HA 0.000 4.546 4.550 -0.006 0.000 0.291 132 Y C 2.048 177.962 175.900 0.023 0.000 1.122 132 Y CA 1.216 59.281 58.100 -0.059 0.000 1.128 132 Y CB -0.375 38.129 38.460 0.073 0.000 1.005 132 Y HN 0.013 nan 8.280 nan 0.000 0.509 133 F N -0.106 119.745 119.950 -0.166 0.000 2.095 133 F HA -0.099 4.424 4.527 -0.006 0.000 0.298 133 F C -0.456 174.991 175.800 -0.589 0.000 1.104 133 F CA 0.643 58.293 58.000 -0.583 0.000 1.232 133 F CB -2.443 35.708 39.000 -1.415 0.000 0.987 133 F HN 0.055 nan 8.300 nan 0.000 0.475 134 P HA -0.133 nan 4.420 nan 0.000 0.218 134 P C 1.505 178.747 177.300 -0.096 0.000 1.148 134 P CA 2.161 65.299 63.100 0.062 0.000 0.822 134 P CB -0.130 31.639 31.700 0.116 0.000 0.784 135 A N -1.730 120.933 122.820 -0.261 0.000 1.929 135 A HA -0.129 4.187 4.320 -0.006 0.000 0.216 135 A C 1.720 179.004 177.584 -0.501 0.000 1.176 135 A CA 1.277 53.060 52.037 -0.423 0.000 0.628 135 A CB -1.541 17.100 19.000 -0.599 0.000 0.816 135 A HN 0.079 nan 8.150 nan 0.000 0.444 136 F N -0.314 119.549 119.950 -0.145 0.000 2.187 136 F HA 0.047 4.570 4.527 -0.007 0.000 0.295 136 F C 2.235 177.918 175.800 -0.195 0.000 1.091 136 F CA 1.162 59.033 58.000 -0.215 0.000 1.308 136 F CB -0.738 38.135 39.000 -0.211 0.000 1.030 136 F HN 0.214 nan 8.300 nan 0.000 0.487 137 E N 1.171 121.362 120.200 -0.014 0.000 2.070 137 E HA -0.272 4.075 4.350 -0.006 0.000 0.197 137 E C 2.178 178.761 176.600 -0.029 0.000 1.004 137 E CA 1.785 58.202 56.400 0.028 0.000 0.805 137 E CB -0.235 29.592 29.700 0.211 0.000 0.744 137 E HN 0.279 nan 8.360 nan 0.000 0.451 138 K N -0.467 119.901 120.400 -0.052 0.000 2.044 138 K HA -0.179 4.138 4.320 -0.006 0.000 0.210 138 K C 1.988 178.509 176.600 -0.133 0.000 1.049 138 K CA 1.737 57.975 56.287 -0.082 0.000 0.927 138 K CB -0.225 32.220 32.500 -0.091 0.000 0.713 138 K HN 0.074 nan 8.250 nan 0.000 0.443 139 V N 1.475 121.284 119.914 -0.176 0.000 2.295 139 V HA -0.266 3.851 4.120 -0.006 0.000 0.246 139 V C 2.334 178.183 176.094 -0.408 0.000 1.049 139 V CA 1.834 63.999 62.300 -0.226 0.000 1.024 139 V CB -0.387 31.269 31.823 -0.279 0.000 0.648 139 V HN 0.339 nan 8.190 nan 0.000 0.447 140 L N -0.349 120.693 121.223 -0.301 0.000 2.083 140 L HA -0.213 4.123 4.340 -0.006 0.000 0.209 140 L C 2.557 179.229 176.870 -0.330 0.000 1.083 140 L CA 1.851 56.489 54.840 -0.336 0.000 0.752 140 L CB -0.509 41.487 42.059 -0.106 0.000 0.899 140 L HN 0.305 nan 8.230 nan 0.000 0.433 141 K N -0.149 120.131 120.400 -0.200 0.000 2.155 141 K HA -0.148 4.169 4.320 -0.006 0.000 0.203 141 K C 2.371 178.891 176.600 -0.133 0.000 1.052 141 K CA 1.229 57.445 56.287 -0.118 0.000 0.948 141 K CB 0.031 32.493 32.500 -0.063 0.000 0.728 141 K HN 0.292 nan 8.250 nan 0.000 0.448 142 S N 0.329 115.911 115.700 -0.197 0.000 2.399 142 S HA -0.190 4.277 4.470 -0.006 0.000 0.231 142 S C 1.635 176.218 174.600 -0.028 0.000 1.022 142 S CA 1.539 59.674 58.200 -0.109 0.000 0.983 142 S CB -0.456 62.692 63.200 -0.086 0.000 0.803 142 S HN 0.699 nan 8.310 nan 0.000 0.480 143 H N -2.375 116.715 119.070 0.033 0.000 3.241 143 H HA 0.539 5.092 4.556 -0.006 0.000 0.260 143 H C 1.537 176.881 175.328 0.027 0.000 1.084 143 H CA -0.086 55.984 56.048 0.037 0.000 1.203 143 H CB -0.513 29.282 29.762 0.055 0.000 1.524 143 H HN 0.409 nan 8.280 nan 0.000 0.521 144 G N 0.470 109.393 108.800 0.205 0.000 2.186 144 G HA2 -0.381 3.576 3.960 -0.006 0.000 0.266 144 G HA3 -0.381 3.576 3.960 -0.006 0.000 0.266 144 G C 0.154 175.192 174.900 0.231 0.000 0.982 144 G CA 0.709 45.907 45.100 0.162 0.000 0.670 144 G HN 0.609 nan 8.290 nan 0.000 0.533 145 Q N -0.621 119.476 119.800 0.495 0.000 2.317 145 Q HA 0.431 4.768 4.340 -0.006 0.000 0.229 145 Q C 0.821 176.857 176.000 0.059 0.000 0.984 145 Q CA -0.392 55.474 55.803 0.105 0.000 0.911 145 Q CB 0.567 29.172 28.738 -0.222 0.000 1.217 145 Q HN 0.149 nan 8.270 nan 0.000 0.501 146 D N -0.405 119.937 120.400 -0.098 0.000 2.277 146 D HA -0.024 4.613 4.640 -0.006 0.000 0.208 146 D C -0.504 175.462 176.300 -0.557 0.000 0.962 146 D CA 1.135 54.926 54.000 -0.349 0.000 0.865 146 D CB 0.236 40.706 40.800 -0.550 0.000 0.939 146 D HN 0.304 nan 8.370 nan 0.000 0.510 147 Y N -0.887 119.427 120.300 0.023 0.000 2.587 147 Y HA 0.354 4.901 4.550 -0.005 0.000 0.337 147 Y C 1.260 177.217 175.900 0.095 0.000 1.065 147 Y CA -0.922 57.203 58.100 0.040 0.000 1.126 147 Y CB 1.215 39.680 38.460 0.008 0.000 1.279 147 Y HN -0.367 nan 8.280 nan 0.000 0.489 148 L N 0.596 122.014 121.223 0.325 0.000 2.201 148 L HA 0.020 4.357 4.340 -0.006 0.000 0.212 148 L C -0.374 176.768 176.870 0.453 0.000 1.105 148 L CA 0.877 55.949 54.840 0.388 0.000 0.775 148 L CB -0.064 42.193 42.059 0.329 0.000 0.913 148 L HN 0.333 nan 8.230 nan 0.000 0.440 149 V N -1.276 118.802 119.914 0.273 0.000 2.777 149 V HA 0.490 4.606 4.120 -0.006 0.000 0.306 149 V C 0.555 176.687 176.094 0.063 0.000 1.112 149 V CA -0.312 62.094 62.300 0.176 0.000 0.917 149 V CB 1.454 33.360 31.823 0.139 0.000 1.018 149 V HN 0.253 nan 8.190 nan 0.000 0.426 150 G N 4.314 113.126 108.800 0.021 0.000 2.168 150 G HA2 -0.330 3.627 3.960 -0.006 0.000 0.257 150 G HA3 -0.330 3.627 3.960 -0.006 0.000 0.257 150 G C 0.657 175.545 174.900 -0.020 0.000 0.997 150 G CA 0.992 46.089 45.100 -0.005 0.000 0.708 150 G HN 1.643 nan 8.290 nan 0.000 0.520 151 N N -1.210 117.474 118.700 -0.028 0.000 2.678 151 N HA -0.219 4.518 4.740 -0.006 0.000 0.249 151 N C 0.546 176.100 175.510 0.072 0.000 1.119 151 N CA 2.573 55.647 53.050 0.040 0.000 0.718 151 N CB -0.802 37.676 38.487 -0.014 0.000 1.060 151 N HN 1.286 nan 8.380 nan 0.000 0.552 152 K N -1.651 118.697 120.400 -0.087 0.000 2.439 152 K HA 0.537 4.854 4.320 -0.006 0.000 0.260 152 K C -0.477 175.721 176.600 -0.671 0.000 1.032 152 K CA -1.183 54.853 56.287 -0.418 0.000 0.882 152 K CB 0.891 33.237 32.500 -0.256 0.000 1.420 152 K HN -0.015 nan 8.250 nan 0.000 0.455 153 L N 1.947 122.571 121.223 -0.999 0.000 2.455 153 L HA 0.216 4.553 4.340 -0.006 0.000 0.272 153 L C -0.484 176.207 176.870 -0.299 0.000 1.174 153 L CA 1.108 55.470 54.840 -0.797 0.000 0.869 153 L CB 0.685 42.420 42.059 -0.540 0.000 1.130 153 L HN 0.888 nan 8.230 nan 0.000 0.474 154 S N 4.066 119.679 115.700 -0.145 0.000 2.651 154 S HA 0.510 4.977 4.470 -0.006 0.000 0.279 154 S C 0.762 175.286 174.600 -0.126 0.000 1.148 154 S CA -0.399 57.740 58.200 -0.102 0.000 0.837 154 S CB 1.236 64.406 63.200 -0.049 0.000 1.138 154 S HN 0.816 nan 8.310 nan 0.000 0.478 155 R N 0.428 120.809 120.500 -0.199 0.000 2.170 155 R HA -0.069 4.267 4.340 -0.006 0.000 0.242 155 R C 1.950 178.047 176.300 -0.337 0.000 1.145 155 R CA 1.590 57.454 56.100 -0.394 0.000 0.984 155 R CB -1.267 28.771 30.300 -0.436 0.000 0.869 155 R HN 0.669 nan 8.270 nan 0.000 0.455 156 A N 2.429 125.183 122.820 -0.109 0.000 1.873 156 A HA -0.230 4.086 4.320 -0.006 0.000 0.218 156 A C 1.749 179.315 177.584 -0.030 0.000 1.193 156 A CA 1.952 54.003 52.037 0.023 0.000 0.629 156 A CB -0.547 18.554 19.000 0.169 0.000 0.826 156 A HN 0.512 nan 8.150 nan 0.000 0.447 157 D N -0.055 120.339 120.400 -0.008 0.000 2.117 157 D HA -0.125 4.512 4.640 -0.006 0.000 0.198 157 D C 1.907 178.166 176.300 -0.069 0.000 0.982 157 D CA 1.322 55.321 54.000 -0.002 0.000 0.828 157 D CB -0.340 40.541 40.800 0.135 0.000 0.967 157 D HN 0.335 nan 8.370 nan 0.000 0.464 158 I N 1.827 122.321 120.570 -0.127 0.000 2.163 158 I HA -0.228 3.939 4.170 -0.006 0.000 0.243 158 I C 2.337 178.328 176.117 -0.210 0.000 1.085 158 I CA 1.338 62.567 61.300 -0.119 0.000 1.347 158 I CB -1.690 36.203 38.000 -0.178 0.000 1.044 158 I HN 0.100 nan 8.210 nan 0.000 0.408 159 H N -0.033 118.931 119.070 -0.176 0.000 2.387 159 H HA -0.095 4.457 4.556 -0.006 0.000 0.299 159 H C 2.187 177.304 175.328 -0.353 0.000 1.090 159 H CA 1.166 57.051 56.048 -0.273 0.000 1.332 159 H CB -0.487 29.156 29.762 -0.198 0.000 1.386 159 H HN 0.200 nan 8.280 nan 0.000 0.516 160 L N 0.386 121.485 121.223 -0.207 0.000 2.027 160 L HA -0.097 4.239 4.340 -0.006 0.000 0.206 160 L C 2.431 179.112 176.870 -0.315 0.000 1.074 160 L CA 1.080 55.712 54.840 -0.345 0.000 0.745 160 L CB -0.779 41.014 42.059 -0.444 0.000 0.898 160 L HN -0.036 nan 8.230 nan 0.000 0.433 161 V N 0.150 119.919 119.914 -0.242 0.000 2.255 161 V HA -0.351 3.765 4.120 -0.006 0.000 0.247 161 V C 2.600 178.509 176.094 -0.308 0.000 1.051 161 V CA 2.086 64.288 62.300 -0.163 0.000 1.018 161 V CB -0.732 31.102 31.823 0.019 0.000 0.641 161 V HN 0.662 nan 8.190 nan 0.000 0.445 162 E N -0.169 119.568 120.200 -0.771 0.000 2.065 162 E HA -0.318 4.029 4.350 -0.006 0.000 0.201 162 E C 2.196 178.155 176.600 -1.068 0.000 1.016 162 E CA 2.121 57.644 56.400 -1.461 0.000 0.818 162 E CB -0.255 28.402 29.700 -1.738 0.000 0.749 162 E HN 0.402 nan 8.360 nan 0.000 0.453 163 L N 1.125 121.934 121.223 -0.690 0.000 2.083 163 L HA -0.136 4.200 4.340 -0.006 0.000 0.209 163 L C 2.241 178.964 176.870 -0.244 0.000 1.083 163 L CA 1.484 56.047 54.840 -0.461 0.000 0.752 163 L CB -0.662 41.255 42.059 -0.236 0.000 0.899 163 L HN 0.285 nan 8.230 nan 0.000 0.433 164 L N -1.807 119.299 121.223 -0.195 0.000 2.081 164 L HA -0.302 4.035 4.340 -0.006 0.000 0.212 164 L C 2.425 179.234 176.870 -0.101 0.000 1.080 164 L CA 1.618 56.391 54.840 -0.112 0.000 0.754 164 L CB -0.884 41.048 42.059 -0.213 0.000 0.893 164 L HN 0.267 nan 8.230 nan 0.000 0.433 165 Y N -1.705 118.471 120.300 -0.206 0.000 2.314 165 Y HA -0.201 4.346 4.550 -0.006 0.000 0.293 165 Y C 2.407 178.353 175.900 0.077 0.000 1.129 165 Y CA 1.069 59.140 58.100 -0.048 0.000 1.201 165 Y CB -0.217 38.268 38.460 0.041 0.000 0.999 165 Y HN 0.069 nan 8.280 nan 0.000 0.541 166 Y N -1.909 118.488 120.300 0.161 0.000 2.314 166 Y HA -0.121 4.426 4.550 -0.006 0.000 0.293 166 Y C 2.405 178.352 175.900 0.078 0.000 1.129 166 Y CA -0.020 58.140 58.100 0.101 0.000 1.201 166 Y CB -1.359 37.128 38.460 0.046 0.000 0.999 166 Y HN -0.114 nan 8.280 nan 0.000 0.541 167 V N 0.368 120.401 119.914 0.198 0.000 2.490 167 V HA -0.262 3.855 4.120 -0.006 0.000 0.250 167 V C 2.369 178.546 176.094 0.138 0.000 1.061 167 V CA 2.054 64.442 62.300 0.147 0.000 1.064 167 V CB -0.452 31.489 31.823 0.195 0.000 0.670 167 V HN 0.406 nan 8.190 nan 0.000 0.461 168 E N 0.390 120.669 120.200 0.132 0.000 2.031 168 E HA -0.263 4.084 4.350 -0.006 0.000 0.193 168 E C 2.173 178.841 176.600 0.114 0.000 0.994 168 E CA 1.595 58.055 56.400 0.100 0.000 0.800 168 E CB -0.104 29.618 29.700 0.036 0.000 0.752 168 E HN 0.716 nan 8.360 nan 0.000 0.447 169 E N 0.290 120.584 120.200 0.156 0.000 2.147 169 E HA -0.241 4.106 4.350 -0.006 0.000 0.199 169 E C 2.146 178.806 176.600 0.100 0.000 1.005 169 E CA 1.063 57.545 56.400 0.137 0.000 0.810 169 E CB -0.128 29.671 29.700 0.166 0.000 0.736 169 E HN 0.213 nan 8.360 nan 0.000 0.460 170 L N 0.521 121.804 121.223 0.099 0.000 2.093 170 L HA -0.070 4.267 4.340 -0.006 0.000 0.208 170 L C 0.197 177.101 176.870 0.057 0.000 1.085 170 L CA 1.354 56.235 54.840 0.069 0.000 0.755 170 L CB 0.460 42.555 42.059 0.061 0.000 0.904 170 L HN 0.014 nan 8.230 nan 0.000 0.435 171 D N -2.440 117.999 120.400 0.065 0.000 2.227 171 D HA -0.015 4.622 4.640 -0.006 0.000 0.176 171 D C 0.601 176.945 176.300 0.073 0.000 1.228 171 D CA 0.687 54.722 54.000 0.058 0.000 1.043 171 D CB 0.086 40.913 40.800 0.045 0.000 1.758 171 D HN 0.075 nan 8.370 nan 0.000 0.544 172 S N 0.930 116.671 115.700 0.068 0.000 2.584 172 S HA -0.134 4.332 4.470 -0.006 0.000 0.240 172 S C 1.610 176.258 174.600 0.080 0.000 0.975 172 S CA 1.170 59.412 58.200 0.070 0.000 0.949 172 S CB -0.175 63.056 63.200 0.053 0.000 0.761 172 S HN 0.406 nan 8.310 nan 0.000 0.536 173 S N 0.799 116.547 115.700 0.079 0.000 2.524 173 S HA 0.257 4.723 4.470 -0.006 0.000 0.216 173 S C 1.556 176.229 174.600 0.122 0.000 0.987 173 S CA -0.190 58.057 58.200 0.079 0.000 0.909 173 S CB -0.590 62.643 63.200 0.055 0.000 0.781 173 S HN 0.499 nan 8.310 nan 0.000 0.521 174 L N 0.864 122.181 121.223 0.157 0.000 2.056 174 L HA 0.145 4.481 4.340 -0.006 0.000 0.207 174 L C 2.479 179.641 176.870 0.487 0.000 1.078 174 L CA 1.325 56.306 54.840 0.235 0.000 0.749 174 L CB -0.436 41.695 42.059 0.120 0.000 0.901 174 L HN 0.336 nan 8.230 nan 0.000 0.433 175 I N -0.158 120.705 120.570 0.487 0.000 3.176 175 I HA -0.212 3.955 4.170 -0.006 0.000 0.275 175 I C 2.459 178.784 176.117 0.346 0.000 1.298 175 I CA 0.759 62.366 61.300 0.512 0.000 1.445 175 I CB 0.069 38.203 38.000 0.224 0.000 1.075 175 I HN 0.360 nan 8.210 nan 0.000 0.482 176 S N -0.216 115.608 115.700 0.206 0.000 2.383 176 S HA -0.171 4.296 4.470 -0.006 0.000 0.227 176 S C 1.883 176.458 174.600 -0.042 0.000 1.026 176 S CA 1.118 59.358 58.200 0.066 0.000 0.981 176 S CB -0.662 62.560 63.200 0.036 0.000 0.818 176 S HN 0.571 nan 8.310 nan 0.000 0.472 177 S N 0.186 115.777 115.700 -0.182 0.000 2.743 177 S HA 0.322 4.788 4.470 -0.006 0.000 0.230 177 S C -0.376 173.773 174.600 -0.753 0.000 0.950 177 S CA -0.833 57.095 58.200 -0.453 0.000 0.976 177 S CB -0.925 61.959 63.200 -0.528 0.000 0.779 177 S HN 0.391 nan 8.310 nan 0.000 0.487 178 F N 1.699 121.660 119.950 0.018 0.000 2.531 178 F HA 0.435 4.959 4.527 -0.005 0.000 0.333 178 F C -1.821 173.942 175.800 -0.062 0.000 1.292 178 F CA -2.384 55.602 58.000 -0.024 0.000 1.184 178 F CB 1.492 40.463 39.000 -0.049 0.000 1.426 178 F HN 0.034 nan 8.300 nan 0.000 0.559 179 P HA -0.181 nan 4.420 nan 0.000 0.216 179 P C 1.671 178.972 177.300 0.001 0.000 1.150 179 P CA 1.543 64.647 63.100 0.007 0.000 0.837 179 P CB 0.518 32.209 31.700 -0.015 0.000 0.786 180 L N -1.204 120.024 121.223 0.010 0.000 2.056 180 L HA -0.117 4.219 4.340 -0.006 0.000 0.207 180 L C 2.877 179.719 176.870 -0.047 0.000 1.078 180 L CA 1.150 55.980 54.840 -0.016 0.000 0.749 180 L CB -1.242 40.809 42.059 -0.012 0.000 0.901 180 L HN -0.098 nan 8.230 nan 0.000 0.433 181 L N 0.093 121.278 121.223 -0.064 0.000 2.013 181 L HA -0.271 4.066 4.340 -0.006 0.000 0.212 181 L C 2.789 179.576 176.870 -0.139 0.000 1.073 181 L CA 1.563 56.307 54.840 -0.160 0.000 0.753 181 L CB -0.652 41.212 42.059 -0.326 0.000 0.890 181 L HN 0.277 nan 8.230 nan 0.000 0.432 182 K N 0.069 120.419 120.400 -0.083 0.000 2.020 182 K HA -0.225 4.092 4.320 -0.006 0.000 0.212 182 K C 2.239 178.798 176.600 -0.068 0.000 1.050 182 K CA 1.676 57.920 56.287 -0.071 0.000 0.929 182 K CB -0.411 32.068 32.500 -0.035 0.000 0.714 182 K HN 0.336 nan 8.250 nan 0.000 0.443 183 A N 1.550 124.337 122.820 -0.055 0.000 1.902 183 A HA -0.167 4.149 4.320 -0.006 0.000 0.217 183 A C 2.175 179.720 177.584 -0.065 0.000 1.181 183 A CA 1.201 53.207 52.037 -0.052 0.000 0.623 183 A CB -0.602 18.371 19.000 -0.045 0.000 0.818 183 A HN 0.227 nan 8.150 nan 0.000 0.443 184 L N -0.098 121.077 121.223 -0.079 0.000 2.013 184 L HA -0.202 4.134 4.340 -0.006 0.000 0.212 184 L C 2.406 179.242 176.870 -0.057 0.000 1.073 184 L CA 2.519 57.308 54.840 -0.085 0.000 0.753 184 L CB -0.389 41.612 42.059 -0.096 0.000 0.890 184 L HN 0.415 nan 8.230 nan 0.000 0.432 185 K N -1.488 118.870 120.400 -0.071 0.000 2.026 185 K HA -0.162 4.155 4.320 -0.006 0.000 0.208 185 K C 1.897 178.498 176.600 0.002 0.000 1.048 185 K CA 1.912 58.166 56.287 -0.054 0.000 0.929 185 K CB -0.187 32.221 32.500 -0.154 0.000 0.713 185 K HN 0.426 nan 8.250 nan 0.000 0.439 186 T N 0.970 115.512 114.554 -0.020 0.000 2.622 186 T HA -0.143 4.204 4.350 -0.006 0.000 0.266 186 T C 1.918 176.637 174.700 0.031 0.000 1.047 186 T CA 1.241 63.347 62.100 0.010 0.000 1.159 186 T CB -0.216 68.647 68.868 -0.008 0.000 0.863 186 T HN 0.298 nan 8.240 nan 0.000 0.422 187 R N 0.300 120.801 120.500 0.001 0.000 2.094 187 R HA -0.073 4.264 4.340 -0.006 0.000 0.239 187 R C 2.474 178.798 176.300 0.040 0.000 1.137 187 R CA 1.337 57.434 56.100 -0.005 0.000 0.943 187 R CB -0.597 29.660 30.300 -0.073 0.000 0.850 187 R HN 0.313 nan 8.270 nan 0.000 0.433 188 I N 0.848 121.454 120.570 0.059 0.000 2.226 188 I HA -0.204 3.963 4.170 -0.006 0.000 0.245 188 I C 2.182 178.397 176.117 0.163 0.000 1.100 188 I CA 1.400 62.775 61.300 0.126 0.000 1.374 188 I CB -1.225 36.860 38.000 0.141 0.000 1.057 188 I HN 0.068 nan 8.210 nan 0.000 0.413 189 S N 1.061 116.873 115.700 0.188 0.000 2.440 189 S HA -0.124 4.343 4.470 -0.006 0.000 0.238 189 S C 1.597 176.279 174.600 0.137 0.000 1.010 189 S CA 0.901 59.234 58.200 0.222 0.000 0.972 189 S CB -0.247 63.120 63.200 0.277 0.000 0.774 189 S HN 0.456 nan 8.310 nan 0.000 0.501 190 N N 0.713 119.474 118.700 0.102 0.000 2.299 190 N HA 0.209 4.946 4.740 -0.006 0.000 0.187 190 N C -0.138 175.411 175.510 0.065 0.000 1.099 190 N CA 0.037 53.130 53.050 0.071 0.000 0.867 190 N CB 0.012 38.530 38.487 0.052 0.000 0.974 190 N HN 0.368 nan 8.380 nan 0.000 0.477 191 L N 2.108 123.380 121.223 0.082 0.000 2.499 191 L HA 0.053 4.390 4.340 -0.006 0.000 0.273 191 L C -0.959 175.940 176.870 0.048 0.000 1.195 191 L CA -1.130 53.753 54.840 0.071 0.000 0.882 191 L CB 0.261 42.373 42.059 0.089 0.000 1.133 191 L HN -0.113 nan 8.230 nan 0.000 0.483 192 P HA -0.282 nan 4.420 nan 0.000 0.222 192 P C 1.556 178.862 177.300 0.010 0.000 1.159 192 P CA 2.224 65.334 63.100 0.016 0.000 0.920 192 P CB -0.122 31.582 31.700 0.008 0.000 0.793 193 T N -3.723 110.832 114.554 0.003 0.000 2.821 193 T HA -0.072 4.275 4.350 -0.006 0.000 0.267 193 T C 1.804 176.504 174.700 0.001 0.000 1.046 193 T CA 1.375 63.467 62.100 -0.015 0.000 1.139 193 T CB -1.324 67.519 68.868 -0.043 0.000 0.871 193 T HN -0.077 nan 8.240 nan 0.000 0.454 194 V N 1.507 121.436 119.914 0.025 0.000 2.446 194 V HA 0.049 4.165 4.120 -0.006 0.000 0.244 194 V C 2.731 178.859 176.094 0.056 0.000 1.039 194 V CA 1.510 63.842 62.300 0.053 0.000 1.045 194 V CB -0.613 31.279 31.823 0.115 0.000 0.681 194 V HN 0.431 nan 8.190 nan 0.000 0.459 195 K N 1.152 121.580 120.400 0.047 0.000 2.074 195 K HA -0.278 4.039 4.320 -0.006 0.000 0.209 195 K C 2.193 178.790 176.600 -0.005 0.000 1.048 195 K CA 2.154 58.457 56.287 0.026 0.000 0.926 195 K CB -0.248 32.269 32.500 0.029 0.000 0.713 195 K HN 0.429 nan 8.250 nan 0.000 0.444 196 K N -0.616 119.787 120.400 0.006 0.000 2.211 196 K HA -0.165 4.151 4.320 -0.006 0.000 0.203 196 K C 1.901 178.499 176.600 -0.004 0.000 1.050 196 K CA 1.271 57.554 56.287 -0.007 0.000 0.945 196 K CB -0.200 32.298 32.500 -0.003 0.000 0.732 196 K HN 0.215 nan 8.250 nan 0.000 0.451 197 F N 1.306 121.143 119.950 -0.188 0.000 2.335 197 F HA 0.079 4.603 4.527 -0.005 0.000 0.296 197 F C 1.433 177.035 175.800 -0.330 0.000 1.091 197 F CA 0.716 58.551 58.000 -0.274 0.000 1.399 197 F CB 0.014 38.792 39.000 -0.370 0.000 1.067 197 F HN -0.079 nan 8.300 nan 0.000 0.520 198 L N 0.064 121.065 121.223 -0.370 0.000 2.265 198 L HA -0.131 4.205 4.340 -0.006 0.000 0.215 198 L C 1.051 177.758 176.870 -0.273 0.000 1.117 198 L CA 0.638 55.237 54.840 -0.402 0.000 0.782 198 L CB -0.736 41.199 42.059 -0.206 0.000 0.914 198 L HN 0.153 nan 8.230 nan 0.000 0.441 199 Q N 0.091 119.775 119.800 -0.193 0.000 2.394 199 Q HA 0.153 4.490 4.340 -0.006 0.000 0.248 199 Q C -2.020 173.888 176.000 -0.152 0.000 0.992 199 Q CA -1.880 53.844 55.803 -0.131 0.000 0.888 199 Q CB 0.288 28.974 28.738 -0.087 0.000 1.257 199 Q HN -0.031 nan 8.270 nan 0.000 0.462 200 P HA -0.059 nan 4.420 nan 0.000 0.267 200 P C 0.160 177.401 177.300 -0.098 0.000 1.201 200 P CA 0.829 63.869 63.100 -0.099 0.000 0.775 200 P CB 0.331 31.992 31.700 -0.064 0.000 0.854 201 G N 0.610 109.353 108.800 -0.094 0.000 2.168 201 G HA2 -0.235 3.722 3.960 -0.006 0.000 0.257 201 G HA3 -0.235 3.722 3.960 -0.006 0.000 0.257 201 G C 0.389 175.235 174.900 -0.090 0.000 0.997 201 G CA 0.480 45.532 45.100 -0.079 0.000 0.708 201 G HN 0.828 nan 8.290 nan 0.000 0.520 202 S N -0.868 114.750 115.700 -0.137 0.000 2.738 202 S HA 0.742 5.209 4.470 -0.006 0.000 0.284 202 S C -0.930 173.608 174.600 -0.104 0.000 1.146 202 S CA -0.613 57.508 58.200 -0.131 0.000 0.997 202 S CB 2.020 65.094 63.200 -0.209 0.000 1.081 202 S HN -0.057 nan 8.310 nan 0.000 0.553 203 P HA 0.125 nan 4.420 nan 0.000 0.237 203 P C 0.338 177.701 177.300 0.105 0.000 1.178 203 P CA 0.088 63.270 63.100 0.137 0.000 0.766 203 P CB -0.041 31.840 31.700 0.300 0.000 0.876 204 R N 1.458 121.796 120.500 -0.270 0.000 2.619 204 R HA -0.009 4.328 4.340 -0.006 0.000 0.268 204 R C 0.151 176.363 176.300 -0.147 0.000 0.990 204 R CA 0.724 56.547 56.100 -0.461 0.000 1.092 204 R CB 0.273 29.834 30.300 -1.231 0.000 0.935 204 R HN -0.068 nan 8.270 nan 0.000 0.415 205 K N 4.377 124.771 120.400 -0.010 0.000 2.238 205 K HA 0.488 4.805 4.320 -0.006 0.000 0.239 205 K C -2.377 174.217 176.600 -0.011 0.000 0.987 205 K CA -1.989 54.291 56.287 -0.012 0.000 0.857 205 K CB 1.573 34.080 32.500 0.011 0.000 1.154 205 K HN 0.500 nan 8.250 nan 0.000 0.439 206 P HA 0.324 nan 4.420 nan 0.000 0.278 206 P C -2.603 174.686 177.300 -0.018 0.000 1.266 206 P CA -1.715 61.372 63.100 -0.021 0.000 0.807 206 P CB -0.454 31.225 31.700 -0.035 0.000 1.094 207 P HA 0.146 nan 4.420 nan 0.000 0.272 207 P C 0.050 177.339 177.300 -0.018 0.000 1.223 207 P CA -0.096 62.986 63.100 -0.030 0.000 0.784 207 P CB 0.323 32.019 31.700 -0.007 0.000 0.923 208 M N 2.878 122.471 119.600 -0.012 0.000 2.251 208 M HA 0.033 4.509 4.480 -0.006 0.000 0.346 208 M C 0.139 176.461 176.300 0.037 0.000 1.499 208 M CA -0.022 55.295 55.300 0.028 0.000 1.128 208 M CB -0.127 32.521 32.600 0.079 0.000 1.809 208 M HN 0.354 nan 8.290 nan 0.000 0.464 209 D N 4.004 124.425 120.400 0.034 0.000 2.433 209 D HA 0.073 4.710 4.640 -0.006 0.000 0.255 209 D C 0.623 176.953 176.300 0.049 0.000 1.226 209 D CA -0.349 53.672 54.000 0.034 0.000 1.015 209 D CB 0.432 41.244 40.800 0.021 0.000 1.091 209 D HN 0.453 nan 8.370 nan 0.000 0.527 210 E N -0.196 120.027 120.200 0.038 0.000 2.097 210 E HA -0.247 4.100 4.350 -0.006 0.000 0.196 210 E C 1.779 178.401 176.600 0.037 0.000 1.000 210 E CA 1.834 58.256 56.400 0.037 0.000 0.804 210 E CB -0.318 29.396 29.700 0.024 0.000 0.740 210 E HN 0.718 nan 8.360 nan 0.000 0.454 211 K N 0.197 120.617 120.400 0.032 0.000 2.025 211 K HA -0.050 4.266 4.320 -0.006 0.000 0.207 211 K C 2.253 178.888 176.600 0.059 0.000 1.049 211 K CA 1.927 58.231 56.287 0.029 0.000 0.933 211 K CB -0.717 31.793 32.500 0.018 0.000 0.714 211 K HN -0.064 nan 8.250 nan 0.000 0.438 212 S N -0.090 115.663 115.700 0.088 0.000 2.419 212 S HA -0.072 4.395 4.470 -0.006 0.000 0.233 212 S C 1.726 176.471 174.600 0.242 0.000 1.016 212 S CA 1.035 59.343 58.200 0.181 0.000 0.974 212 S CB -0.417 62.873 63.200 0.149 0.000 0.786 212 S HN 0.440 nan 8.310 nan 0.000 0.492 213 L N 1.486 122.798 121.223 0.150 0.000 2.217 213 L HA 0.162 4.498 4.340 -0.006 0.000 0.211 213 L C 2.022 178.897 176.870 0.007 0.000 1.107 213 L CA 1.863 56.780 54.840 0.128 0.000 0.783 213 L CB -0.739 41.382 42.059 0.103 0.000 0.919 213 L HN 0.191 nan 8.230 nan 0.000 0.442 214 E N 0.054 120.251 120.200 -0.005 0.000 2.051 214 E HA -0.210 4.136 4.350 -0.006 0.000 0.189 214 E C 2.132 178.669 176.600 -0.106 0.000 0.979 214 E CA 1.319 57.675 56.400 -0.074 0.000 0.803 214 E CB -0.166 29.508 29.700 -0.043 0.000 0.761 214 E HN 0.621 nan 8.360 nan 0.000 0.451 215 E N -0.056 120.122 120.200 -0.036 0.000 2.097 215 E HA -0.279 4.068 4.350 -0.006 0.000 0.196 215 E C 1.870 178.332 176.600 -0.231 0.000 1.000 215 E CA 1.386 57.751 56.400 -0.058 0.000 0.804 215 E CB -0.241 29.512 29.700 0.090 0.000 0.740 215 E HN 0.279 nan 8.360 nan 0.000 0.454 216 A N 1.092 123.792 122.820 -0.200 0.000 1.883 216 A HA -0.233 4.083 4.320 -0.006 0.000 0.217 216 A C 2.212 179.589 177.584 -0.345 0.000 1.186 216 A CA 1.806 53.667 52.037 -0.294 0.000 0.624 216 A CB -0.607 18.416 19.000 0.038 0.000 0.822 216 A HN 0.234 nan 8.150 nan 0.000 0.444 217 R N -0.410 119.764 120.500 -0.543 0.000 2.097 217 R HA -0.153 4.183 4.340 -0.006 0.000 0.236 217 R C 2.336 178.388 176.300 -0.414 0.000 1.135 217 R CA 2.082 57.746 56.100 -0.726 0.000 0.934 217 R CB -0.297 29.696 30.300 -0.511 0.000 0.846 217 R HN 0.527 nan 8.270 nan 0.000 0.431 218 K N 0.032 120.255 120.400 -0.295 0.000 2.103 218 K HA -0.134 4.183 4.320 -0.006 0.000 0.207 218 K C 2.057 178.502 176.600 -0.259 0.000 1.048 218 K CA 1.377 57.530 56.287 -0.224 0.000 0.930 218 K CB -0.084 32.314 32.500 -0.170 0.000 0.716 218 K HN 0.216 nan 8.250 nan 0.000 0.444 219 I N -0.439 119.892 120.570 -0.398 0.000 2.206 219 I HA -0.194 3.973 4.170 -0.006 0.000 0.239 219 I C 1.548 177.320 176.117 -0.575 0.000 1.078 219 I CA 1.254 62.188 61.300 -0.610 0.000 1.367 219 I CB -0.154 37.223 38.000 -1.038 0.000 1.078 219 I HN 0.022 nan 8.210 nan 0.000 0.413 220 F N 1.079 120.963 119.950 -0.109 0.000 2.789 220 F HA 0.194 4.718 4.527 -0.005 0.000 0.300 220 F C 0.489 176.338 175.800 0.082 0.000 1.132 220 F CA -0.176 57.840 58.000 0.026 0.000 1.404 220 F CB -0.359 38.728 39.000 0.146 0.000 1.114 220 F HN -0.038 nan 8.300 nan 0.000 0.584 221 R N 0.714 121.263 120.500 0.081 0.000 2.877 221 R HA -0.220 4.116 4.340 -0.006 0.000 0.275 221 R C -0.883 175.533 176.300 0.193 0.000 0.924 221 R CA 0.679 56.813 56.100 0.057 0.000 0.715 221 R CB -2.729 27.592 30.300 0.035 0.000 1.761 221 R HN 0.513 nan 8.270 nan 0.000 0.498 222 F N 0.000 119.968 119.950 0.030 0.000 2.286 222 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 222 F CA 0.000 58.015 58.000 0.025 0.000 1.383 222 F CB 0.000 39.020 39.000 0.034 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574