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 1l77_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NLVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.775 176.300 -0.876 0.000 1.140 1 M CA 0.000 54.787 55.300 -0.855 0.000 0.988 1 M CB 0.000 31.742 32.600 -1.430 0.000 1.302 2 N N 2.170 120.438 118.700 -0.720 0.000 3.039 2 N HA 0.491 5.231 4.740 -0.001 0.000 0.257 2 N C -0.087 175.253 175.510 -0.283 0.000 1.497 2 N CA -0.740 52.099 53.050 -0.351 0.000 0.861 2 N CB 0.287 38.733 38.487 -0.068 0.000 1.479 2 N HN 0.590 nan 8.380 nan 0.000 0.547 3 I N -0.359 120.167 120.570 -0.073 0.000 2.194 3 I HA -0.074 4.096 4.170 -0.001 0.000 0.246 3 I C 1.130 177.111 176.117 -0.228 0.000 1.093 3 I CA 1.519 62.730 61.300 -0.149 0.000 1.355 3 I CB -0.503 37.381 38.000 -0.193 0.000 1.046 3 I HN 0.604 nan 8.210 nan 0.000 0.413 4 F N 0.812 120.696 119.950 -0.110 0.000 2.113 4 F HA -0.136 4.390 4.527 -0.001 0.000 0.297 4 F C 2.499 178.345 175.800 0.077 0.000 1.103 4 F CA 1.730 59.721 58.000 -0.016 0.000 1.248 4 F CB -0.750 38.204 39.000 -0.075 0.000 0.999 4 F HN 0.091 nan 8.300 nan 0.000 0.475 5 E N -0.189 120.076 120.200 0.108 0.000 2.150 5 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 5 E C 2.168 178.702 176.600 -0.109 0.000 0.985 5 E CA 1.081 57.472 56.400 -0.016 0.000 0.814 5 E CB -0.242 29.378 29.700 -0.132 0.000 0.752 5 E HN 0.432 nan 8.360 nan 0.000 0.466 6 M N 0.610 120.068 119.600 -0.237 0.000 2.077 6 M HA -0.153 4.327 4.480 -0.001 0.000 0.261 6 M C 2.096 178.300 176.300 -0.161 0.000 1.070 6 M CA 1.471 56.540 55.300 -0.385 0.000 1.125 6 M CB 0.054 32.382 32.600 -0.453 0.000 1.339 6 M HN 0.136 nan 8.290 nan 0.000 0.409 7 L N -0.193 120.969 121.223 -0.101 0.000 2.141 7 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 7 L C 2.610 179.407 176.870 -0.122 0.000 1.094 7 L CA 1.021 55.794 54.840 -0.112 0.000 0.763 7 L CB -0.555 41.378 42.059 -0.210 0.000 0.908 7 L HN 0.341 nan 8.230 nan 0.000 0.437 8 R N 0.808 121.263 120.500 -0.074 0.000 2.120 8 R HA -0.148 4.191 4.340 -0.001 0.000 0.234 8 R C 1.947 178.204 176.300 -0.072 0.000 1.123 8 R CA 1.612 57.612 56.100 -0.168 0.000 0.975 8 R CB -0.479 29.788 30.300 -0.055 0.000 0.866 8 R HN 0.283 nan 8.270 nan 0.000 0.446 9 I N 0.292 120.864 120.570 0.002 0.000 2.353 9 I HA -0.175 3.995 4.170 -0.001 0.000 0.248 9 I C 1.353 177.522 176.117 0.086 0.000 1.119 9 I CA 1.290 62.629 61.300 0.065 0.000 1.417 9 I CB -0.161 37.942 38.000 0.172 0.000 1.078 9 I HN 0.174 nan 8.210 nan 0.000 0.421 10 D N 0.288 120.752 120.400 0.107 0.000 2.162 10 D HA -0.098 4.541 4.640 -0.001 0.000 0.203 10 D C 2.029 178.376 176.300 0.078 0.000 0.967 10 D CA 1.010 55.085 54.000 0.125 0.000 0.840 10 D CB 0.061 40.971 40.800 0.183 0.000 0.972 10 D HN 0.301 nan 8.370 nan 0.000 0.482 11 E N 0.038 120.256 120.200 0.030 0.000 2.364 11 E HA 0.227 4.577 4.350 -0.001 0.000 0.196 11 E C 1.351 177.954 176.600 0.004 0.000 0.990 11 E CA 0.435 56.868 56.400 0.054 0.000 0.886 11 E CB 0.887 30.618 29.700 0.050 0.000 0.866 11 E HN 0.175 nan 8.360 nan 0.000 0.493 12 G N 1.695 110.462 108.800 -0.054 0.000 2.698 12 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.233 12 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.233 12 G C -0.918 173.916 174.900 -0.109 0.000 1.352 12 G CA -0.093 44.956 45.100 -0.084 0.000 0.879 12 G HN 0.187 nan 8.290 nan 0.000 0.567 13 L N -0.199 120.957 121.223 -0.110 0.000 2.436 13 L HA 0.907 5.247 4.340 -0.001 0.000 0.268 13 L C -0.202 176.608 176.870 -0.099 0.000 0.974 13 L CA -0.728 54.060 54.840 -0.088 0.000 0.826 13 L CB 1.887 43.902 42.059 -0.075 0.000 1.291 13 L HN 0.847 nan 8.230 nan 0.000 0.406 14 R N 5.580 126.045 120.500 -0.059 0.000 2.533 14 R HA 0.457 4.796 4.340 -0.001 0.000 0.288 14 R C -0.379 175.961 176.300 0.065 0.000 1.039 14 R CA -0.640 55.421 56.100 -0.065 0.000 0.909 14 R CB 1.755 31.877 30.300 -0.298 0.000 1.195 14 R HN 0.718 nan 8.270 nan 0.000 0.438 15 L N 1.436 122.688 121.223 0.048 0.000 2.628 15 L HA 0.236 4.575 4.340 -0.001 0.000 0.229 15 L C 0.314 177.235 176.870 0.085 0.000 1.137 15 L CA 0.221 55.100 54.840 0.065 0.000 0.909 15 L CB -0.179 41.902 42.059 0.036 0.000 1.137 15 L HN 0.297 nan 8.230 nan 0.000 0.470 16 K N 0.661 121.134 120.400 0.121 0.000 2.375 16 K HA 0.481 4.800 4.320 -0.001 0.000 0.249 16 K C -0.387 176.343 176.600 0.216 0.000 0.942 16 K CA -0.576 55.787 56.287 0.128 0.000 0.806 16 K CB 1.620 34.177 32.500 0.095 0.000 1.227 16 K HN -0.116 nan 8.250 nan 0.000 0.430 17 I N 4.922 125.593 120.570 0.169 0.000 2.815 17 I HA -0.003 4.167 4.170 -0.001 0.000 0.291 17 I C -0.109 176.182 176.117 0.289 0.000 1.209 17 I CA 0.475 61.886 61.300 0.184 0.000 1.431 17 I CB -0.115 37.938 38.000 0.088 0.000 1.351 17 I HN 0.657 nan 8.210 nan 0.000 0.585 18 Y N 3.860 124.267 120.300 0.178 0.000 2.715 18 Y HA 0.635 5.184 4.550 -0.001 0.000 0.331 18 Y C -1.083 174.908 175.900 0.152 0.000 1.197 18 Y CA -1.637 56.553 58.100 0.150 0.000 1.079 18 Y CB 0.799 39.311 38.460 0.086 0.000 1.298 18 Y HN 0.241 nan 8.280 nan 0.000 0.477 19 K N 1.816 122.291 120.400 0.125 0.000 2.182 19 K HA 0.234 4.553 4.320 -0.001 0.000 0.262 19 K C -0.972 175.629 176.600 0.002 0.000 0.957 19 K CA -0.805 55.425 56.287 -0.095 0.000 0.842 19 K CB 1.296 33.718 32.500 -0.130 0.000 1.099 19 K HN 0.862 nan 8.250 nan 0.000 0.438 20 D N 0.576 120.907 120.400 -0.115 0.000 2.398 20 D HA -0.078 4.562 4.640 -0.001 0.000 0.264 20 D C 1.236 177.537 176.300 0.001 0.000 1.263 20 D CA -0.087 53.933 54.000 0.032 0.000 1.037 20 D CB 0.077 40.891 40.800 0.024 0.000 1.101 20 D HN 0.567 nan 8.370 nan 0.000 0.551 21 T N -2.730 111.842 114.554 0.030 0.000 2.803 21 T HA -0.172 4.177 4.350 -0.001 0.000 0.269 21 T C 1.194 175.837 174.700 -0.095 0.000 1.052 21 T CA 1.059 63.153 62.100 -0.010 0.000 1.136 21 T CB -0.333 68.549 68.868 0.023 0.000 0.864 21 T HN 0.401 nan 8.240 nan 0.000 0.467 22 E N 1.083 121.177 120.200 -0.177 0.000 2.481 22 E HA 0.196 4.545 4.350 -0.001 0.000 0.195 22 E C 1.702 177.938 176.600 -0.607 0.000 1.047 22 E CA 0.670 56.846 56.400 -0.372 0.000 0.867 22 E CB -0.125 29.297 29.700 -0.463 0.000 0.858 22 E HN 0.804 nan 8.360 nan 0.000 0.513 23 G N 0.922 109.448 108.800 -0.457 0.000 2.144 23 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 23 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 23 G C -0.310 174.292 174.900 -0.497 0.000 0.988 23 G CA -0.124 44.718 45.100 -0.430 0.000 0.659 23 G HN 0.131 nan 8.290 nan 0.000 0.522 24 Y N -0.301 119.866 120.300 -0.222 0.000 2.320 24 Y HA 0.636 5.185 4.550 -0.001 0.000 0.324 24 Y C 0.710 176.411 175.900 -0.331 0.000 1.190 24 Y CA -1.911 56.022 58.100 -0.278 0.000 1.215 24 Y CB 0.448 38.817 38.460 -0.152 0.000 1.221 24 Y HN 0.145 nan 8.280 nan 0.000 0.486 25 Y N 1.527 121.871 120.300 0.072 0.000 2.650 25 Y HA 0.214 4.763 4.550 -0.001 0.000 0.331 25 Y C 0.586 176.402 175.900 -0.140 0.000 1.165 25 Y CA 0.083 58.148 58.100 -0.057 0.000 1.473 25 Y CB -0.106 38.345 38.460 -0.016 0.000 1.224 25 Y HN 0.531 nan 8.280 nan 0.000 0.533 26 T N 4.693 119.141 114.554 -0.177 0.000 2.901 26 T HA 0.718 5.068 4.350 -0.001 0.000 0.293 26 T C -1.134 173.405 174.700 -0.267 0.000 1.084 26 T CA -0.721 61.183 62.100 -0.327 0.000 1.008 26 T CB 2.101 70.568 68.868 -0.669 0.000 1.170 26 T HN 0.472 nan 8.240 nan 0.000 0.509 27 I N -0.294 120.292 120.570 0.028 0.000 2.994 27 I HA 0.571 4.741 4.170 -0.001 0.000 0.306 27 I C 0.841 177.153 176.117 0.326 0.000 1.195 27 I CA 0.277 61.715 61.300 0.230 0.000 1.001 27 I CB 1.617 39.721 38.000 0.172 0.000 1.244 27 I HN 0.855 nan 8.210 nan 0.000 0.437 28 G N 5.181 114.156 108.800 0.292 0.000 2.620 28 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.315 28 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.315 28 G C 0.144 175.138 174.900 0.156 0.000 1.179 28 G CA 0.708 45.921 45.100 0.189 0.000 0.971 28 G HN 0.681 nan 8.290 nan 0.000 0.544 29 I N 2.640 123.276 120.570 0.111 0.000 2.578 29 I HA 0.500 4.669 4.170 -0.001 0.000 0.284 29 I C 1.295 177.538 176.117 0.209 0.000 1.156 29 I CA 0.710 61.983 61.300 -0.044 0.000 1.165 29 I CB 0.438 38.086 38.000 -0.587 0.000 1.567 29 I HN 1.653 nan 8.210 nan 0.000 0.546 30 G N 2.390 111.385 108.800 0.326 0.000 2.198 30 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.260 30 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.260 30 G C 0.136 175.219 174.900 0.306 0.000 1.025 30 G CA 0.034 45.375 45.100 0.402 0.000 0.769 30 G HN 0.725 nan 8.290 nan 0.000 0.507 31 H N -0.245 118.936 119.070 0.186 0.000 2.911 31 H HA 0.518 5.073 4.556 -0.001 0.000 0.273 31 H C 0.675 176.008 175.328 0.009 0.000 1.157 31 H CA -0.882 55.214 56.048 0.079 0.000 1.402 31 H CB 0.369 30.197 29.762 0.110 0.000 1.463 31 H HN 0.370 nan 8.280 nan 0.000 0.475 32 L N 5.751 126.712 121.223 -0.436 0.000 2.513 32 L HA 0.051 4.391 4.340 -0.001 0.000 0.272 32 L C -0.172 176.507 176.870 -0.317 0.000 1.187 32 L CA 0.537 55.197 54.840 -0.300 0.000 0.895 32 L CB 0.117 42.024 42.059 -0.253 0.000 1.147 32 L HN 0.874 nan 8.230 nan 0.000 0.483 33 L N 3.248 124.411 121.223 -0.100 0.000 2.221 33 L HA 0.230 4.569 4.340 -0.001 0.000 0.202 33 L C 0.870 177.719 176.870 -0.033 0.000 1.074 33 L CA 0.767 55.599 54.840 -0.013 0.000 0.795 33 L CB -0.080 42.024 42.059 0.075 0.000 0.960 33 L HN 0.811 nan 8.230 nan 0.000 0.458 34 T N -1.936 112.601 114.554 -0.029 0.000 2.893 34 T HA 0.202 4.552 4.350 -0.001 0.000 0.337 34 T C -0.348 174.271 174.700 -0.136 0.000 1.587 34 T CA -0.648 61.417 62.100 -0.058 0.000 1.066 34 T CB 1.499 70.385 68.868 0.029 0.000 1.414 34 T HN -0.024 nan 8.240 nan 0.000 0.488 35 K N 0.969 121.208 120.400 -0.268 0.000 2.379 35 K HA 0.176 4.496 4.320 -0.001 0.000 0.194 35 K C 1.118 177.660 176.600 -0.097 0.000 1.031 35 K CA 0.022 56.005 56.287 -0.507 0.000 1.037 35 K CB 0.311 32.389 32.500 -0.703 0.000 0.824 35 K HN 0.572 nan 8.250 nan 0.000 0.516 36 S N 1.911 117.612 115.700 0.001 0.000 2.579 36 S HA 0.087 4.556 4.470 -0.001 0.000 0.275 36 S C -1.762 172.952 174.600 0.190 0.000 1.345 36 S CA -1.089 57.159 58.200 0.080 0.000 1.031 36 S CB 0.748 63.984 63.200 0.060 0.000 0.892 36 S HN -0.105 nan 8.310 nan 0.000 0.529 37 P HA 0.136 nan 4.420 nan 0.000 0.236 37 P C 0.238 177.731 177.300 0.322 0.000 1.177 37 P CA 0.222 63.455 63.100 0.221 0.000 0.773 37 P CB -0.027 31.749 31.700 0.127 0.000 0.878 38 S N 0.320 116.148 115.700 0.213 0.000 2.513 38 S HA 0.192 4.661 4.470 -0.001 0.000 0.276 38 S C 1.028 175.604 174.600 -0.041 0.000 1.254 38 S CA -0.663 57.602 58.200 0.109 0.000 1.053 38 S CB 0.197 63.421 63.200 0.041 0.000 0.958 38 S HN -0.124 nan 8.310 nan 0.000 0.491 39 L N 5.549 126.667 121.223 -0.175 0.000 2.291 39 L HA 0.124 4.463 4.340 -0.001 0.000 0.214 39 L C 1.565 178.255 176.870 -0.300 0.000 1.120 39 L CA 1.672 56.212 54.840 -0.499 0.000 0.799 39 L CB -0.536 41.331 42.059 -0.319 0.000 0.925 39 L HN 0.629 nan 8.230 nan 0.000 0.446 40 N N -0.283 118.328 118.700 -0.149 0.000 2.368 40 N HA 0.062 4.801 4.740 -0.001 0.000 0.176 40 N C 1.826 177.284 175.510 -0.087 0.000 1.021 40 N CA 1.060 54.049 53.050 -0.101 0.000 0.888 40 N CB -0.060 38.395 38.487 -0.054 0.000 0.995 40 N HN 0.448 nan 8.380 nan 0.000 0.437 41 A N 1.187 123.965 122.820 -0.070 0.000 1.933 41 A HA -0.003 4.316 4.320 -0.001 0.000 0.218 41 A C 2.338 179.889 177.584 -0.055 0.000 1.175 41 A CA 1.840 53.854 52.037 -0.038 0.000 0.628 41 A CB -0.655 18.344 19.000 -0.002 0.000 0.814 41 A HN 0.286 nan 8.150 nan 0.000 0.444 42 A N -0.257 122.489 122.820 -0.123 0.000 1.902 42 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 42 A C 2.101 179.621 177.584 -0.107 0.000 1.181 42 A CA 1.888 53.842 52.037 -0.139 0.000 0.623 42 A CB -0.402 18.365 19.000 -0.388 0.000 0.818 42 A HN 0.514 nan 8.150 nan 0.000 0.443 43 K N -0.482 119.842 120.400 -0.126 0.000 2.148 43 K HA -0.062 4.257 4.320 -0.001 0.000 0.204 43 K C 2.388 178.964 176.600 -0.040 0.000 1.050 43 K CA 1.176 57.419 56.287 -0.074 0.000 0.942 43 K CB -0.128 32.326 32.500 -0.077 0.000 0.724 43 K HN 0.444 nan 8.250 nan 0.000 0.446 44 S N 0.702 116.379 115.700 -0.039 0.000 2.371 44 S HA -0.116 4.354 4.470 -0.001 0.000 0.224 44 S C 1.753 176.347 174.600 -0.010 0.000 1.029 44 S CA 1.036 59.223 58.200 -0.022 0.000 0.978 44 S CB -0.043 63.144 63.200 -0.021 0.000 0.833 44 S HN 0.186 nan 8.310 nan 0.000 0.466 45 E N 0.960 121.156 120.200 -0.006 0.000 2.110 45 E HA -0.091 4.258 4.350 -0.001 0.000 0.193 45 E C 2.041 178.658 176.600 0.028 0.000 0.988 45 E CA 0.658 57.066 56.400 0.013 0.000 0.804 45 E CB -0.567 29.145 29.700 0.020 0.000 0.745 45 E HN 0.444 nan 8.360 nan 0.000 0.458 46 L N 1.913 123.147 121.223 0.020 0.000 1.994 46 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 46 L C 1.558 178.434 176.870 0.010 0.000 1.071 46 L CA 1.975 56.830 54.840 0.024 0.000 0.745 46 L CB -0.597 41.472 42.059 0.017 0.000 0.892 46 L HN -0.080 nan 8.230 nan 0.000 0.431 47 D N -0.447 119.954 120.400 0.002 0.000 2.144 47 D HA -0.227 4.412 4.640 -0.001 0.000 0.199 47 D C 2.153 178.453 176.300 -0.000 0.000 0.984 47 D CA 1.386 55.385 54.000 -0.001 0.000 0.834 47 D CB -0.061 40.736 40.800 -0.005 0.000 0.955 47 D HN 0.414 nan 8.370 nan 0.000 0.465 48 K N 0.588 120.989 120.400 0.003 0.000 2.097 48 K HA -0.038 4.281 4.320 -0.001 0.000 0.205 48 K C 1.961 178.565 176.600 0.006 0.000 1.050 48 K CA 1.123 57.413 56.287 0.005 0.000 0.938 48 K CB 0.016 32.520 32.500 0.008 0.000 0.718 48 K HN 0.011 nan 8.250 nan 0.000 0.442 49 A N 1.056 123.882 122.820 0.009 0.000 1.933 49 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 49 A C 1.898 179.467 177.584 -0.025 0.000 1.175 49 A CA 1.216 53.250 52.037 -0.005 0.000 0.628 49 A CB -0.300 18.696 19.000 -0.006 0.000 0.814 49 A HN 0.307 nan 8.150 nan 0.000 0.444 50 I N -1.424 119.135 120.570 -0.019 0.000 3.228 50 I HA 0.122 4.291 4.170 -0.001 0.000 0.279 50 I C 1.736 177.849 176.117 -0.008 0.000 1.221 50 I CA 1.194 62.484 61.300 -0.016 0.000 1.458 50 I CB -1.455 36.539 38.000 -0.011 0.000 1.105 50 I HN 0.502 nan 8.210 nan 0.000 0.445 51 G N 3.113 111.910 108.800 -0.005 0.000 2.198 51 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.257 51 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.257 51 G C 0.357 175.255 174.900 -0.002 0.000 1.042 51 G CA 0.632 45.731 45.100 -0.003 0.000 0.791 51 G HN 0.641 nan 8.290 nan 0.000 0.502 52 R N -2.028 118.471 120.500 -0.002 0.000 2.712 52 R HA 0.449 4.788 4.340 -0.001 0.000 0.272 52 R C -1.192 175.107 176.300 -0.002 0.000 1.032 52 R CA -0.833 55.266 56.100 -0.002 0.000 0.874 52 R CB 0.142 30.441 30.300 -0.001 0.000 1.256 52 R HN 0.027 nan 8.270 nan 0.000 0.468 53 N N 0.627 119.326 118.700 -0.002 0.000 2.399 53 N HA 0.065 4.804 4.740 -0.001 0.000 0.259 53 N C 0.446 175.955 175.510 -0.002 0.000 1.160 53 N CA 0.353 53.401 53.050 -0.003 0.000 0.946 53 N CB 1.272 39.757 38.487 -0.003 0.000 1.156 53 N HN 0.655 nan 8.380 nan 0.000 0.489 54 T N -0.347 114.206 114.554 -0.002 0.000 3.014 54 T HA 0.107 4.456 4.350 -0.001 0.000 0.250 54 T C 0.744 175.445 174.700 0.002 0.000 1.060 54 T CA -0.263 61.838 62.100 0.002 0.000 1.040 54 T CB -0.014 68.857 68.868 0.005 0.000 0.971 54 T HN 0.479 nan 8.240 nan 0.000 0.497 55 N N 1.150 119.848 118.700 -0.003 0.000 2.747 55 N HA -0.164 4.576 4.740 -0.001 0.000 0.249 55 N C 0.989 176.498 175.510 -0.002 0.000 1.107 55 N CA 1.341 54.389 53.050 -0.005 0.000 0.707 55 N CB -1.639 36.847 38.487 -0.002 0.000 1.054 55 N HN 1.089 nan 8.380 nan 0.000 0.555 56 G N -2.776 106.023 108.800 -0.003 0.000 2.155 56 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.257 56 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.257 56 G C -0.061 174.856 174.900 0.027 0.000 0.983 56 G CA 0.525 45.628 45.100 0.005 0.000 0.676 56 G HN 0.780 nan 8.290 nan 0.000 0.528 57 V N 1.358 121.287 119.914 0.025 0.000 2.709 57 V HA 0.794 4.913 4.120 -0.001 0.000 0.308 57 V C 0.365 176.476 176.094 0.029 0.000 1.062 57 V CA -0.362 61.958 62.300 0.033 0.000 0.901 57 V CB 1.994 33.833 31.823 0.026 0.000 1.003 57 V HN 0.693 nan 8.190 nan 0.000 0.425 58 I N 1.171 121.763 120.570 0.036 0.000 3.239 58 I HA 0.872 5.041 4.170 -0.001 0.000 0.314 58 I C 0.098 176.231 176.117 0.028 0.000 1.126 58 I CA -0.700 60.617 61.300 0.029 0.000 0.973 58 I CB 2.460 40.479 38.000 0.032 0.000 1.252 58 I HN 0.632 nan 8.210 nan 0.000 0.463 59 T N -1.532 113.035 114.554 0.022 0.000 2.927 59 T HA 0.325 4.674 4.350 -0.001 0.000 0.281 59 T C 0.735 175.449 174.700 0.024 0.000 0.998 59 T CA -0.583 61.529 62.100 0.020 0.000 1.019 59 T CB 1.859 70.736 68.868 0.014 0.000 1.061 59 T HN 0.884 nan 8.240 nan 0.000 0.518 60 K N 0.205 120.618 120.400 0.021 0.000 2.074 60 K HA -0.189 4.131 4.320 -0.001 0.000 0.209 60 K C 1.398 178.017 176.600 0.032 0.000 1.048 60 K CA 1.986 58.287 56.287 0.024 0.000 0.926 60 K CB -0.294 32.215 32.500 0.015 0.000 0.713 60 K HN 0.623 nan 8.250 nan 0.000 0.444 61 D N 0.650 121.065 120.400 0.025 0.000 2.117 61 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 61 D C 1.734 178.055 176.300 0.034 0.000 0.987 61 D CA 1.212 55.228 54.000 0.026 0.000 0.829 61 D CB -0.119 40.690 40.800 0.015 0.000 0.961 61 D HN 0.381 nan 8.370 nan 0.000 0.460 62 E N 0.567 120.784 120.200 0.028 0.000 2.077 62 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 62 E C 2.104 178.727 176.600 0.038 0.000 0.989 62 E CA 0.961 57.375 56.400 0.024 0.000 0.800 62 E CB -0.030 29.680 29.700 0.016 0.000 0.746 62 E HN 0.192 nan 8.360 nan 0.000 0.452 63 A N 1.274 124.127 122.820 0.055 0.000 1.902 63 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 63 A C 1.914 179.587 177.584 0.148 0.000 1.181 63 A CA 1.535 53.621 52.037 0.082 0.000 0.623 63 A CB -0.386 18.654 19.000 0.068 0.000 0.818 63 A HN 0.161 nan 8.150 nan 0.000 0.443 64 E N -0.796 119.491 120.200 0.145 0.000 2.152 64 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 64 E C 2.042 178.758 176.600 0.194 0.000 0.983 64 E CA 1.184 57.713 56.400 0.216 0.000 0.818 64 E CB -0.046 29.737 29.700 0.138 0.000 0.758 64 E HN 0.675 nan 8.360 nan 0.000 0.467 65 K N 0.822 121.290 120.400 0.114 0.000 2.155 65 K HA -0.069 4.250 4.320 -0.001 0.000 0.203 65 K C 1.966 178.623 176.600 0.095 0.000 1.052 65 K CA 0.551 56.887 56.287 0.081 0.000 0.948 65 K CB 0.122 32.645 32.500 0.037 0.000 0.728 65 K HN 0.068 nan 8.250 nan 0.000 0.448 66 L N 0.276 121.551 121.223 0.087 0.000 2.093 66 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 66 L C 2.340 179.362 176.870 0.254 0.000 1.085 66 L CA 0.690 55.556 54.840 0.043 0.000 0.755 66 L CB -0.440 41.529 42.059 -0.151 0.000 0.904 66 L HN 0.198 nan 8.230 nan 0.000 0.435 67 F N 1.448 121.494 119.950 0.160 0.000 2.102 67 F HA -0.191 4.335 4.527 -0.001 0.000 0.298 67 F C 2.426 178.409 175.800 0.306 0.000 1.105 67 F CA 1.414 59.577 58.000 0.272 0.000 1.239 67 F CB -0.535 38.611 39.000 0.244 0.000 0.991 67 F HN 0.096 nan 8.300 nan 0.000 0.474 68 N N 0.609 119.436 118.700 0.212 0.000 2.104 68 N HA -0.208 4.532 4.740 -0.001 0.000 0.190 68 N C 1.820 177.400 175.510 0.117 0.000 1.024 68 N CA 1.773 54.907 53.050 0.141 0.000 0.853 68 N CB -0.531 38.005 38.487 0.081 0.000 1.008 68 N HN 0.550 nan 8.380 nan 0.000 0.424 69 Q N 0.231 120.101 119.800 0.118 0.000 2.119 69 Q HA -0.079 4.261 4.340 -0.001 0.000 0.201 69 Q C 1.021 177.087 176.000 0.109 0.000 0.972 69 Q CA 0.893 56.751 55.803 0.092 0.000 0.847 69 Q CB 0.018 28.801 28.738 0.076 0.000 0.903 69 Q HN 0.332 nan 8.270 nan 0.000 0.433 70 D N 0.185 120.696 120.400 0.185 0.000 2.144 70 D HA -0.101 4.539 4.640 -0.001 0.000 0.200 70 D C 2.006 178.430 176.300 0.206 0.000 0.978 70 D CA 0.845 54.970 54.000 0.208 0.000 0.833 70 D CB -0.001 40.991 40.800 0.318 0.000 0.961 70 D HN 0.050 nan 8.370 nan 0.000 0.470 71 V N 1.028 121.016 119.914 0.122 0.000 2.358 71 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 71 V C 2.130 178.202 176.094 -0.038 0.000 1.047 71 V CA 1.719 63.983 62.300 -0.059 0.000 1.035 71 V CB -0.474 30.997 31.823 -0.585 0.000 0.658 71 V HN 0.072 nan 8.190 nan 0.000 0.452 72 D N 0.488 120.887 120.400 -0.002 0.000 2.104 72 D HA -0.181 4.458 4.640 -0.001 0.000 0.194 72 D C 2.116 178.414 176.300 -0.003 0.000 0.994 72 D CA 1.727 55.732 54.000 0.008 0.000 0.830 72 D CB -0.170 40.650 40.800 0.033 0.000 0.959 72 D HN 0.369 nan 8.370 nan 0.000 0.452 73 A N 0.278 123.104 122.820 0.010 0.000 1.930 73 A HA 0.089 4.409 4.320 -0.001 0.000 0.217 73 A C 2.324 179.893 177.584 -0.026 0.000 1.175 73 A CA 2.025 54.057 52.037 -0.009 0.000 0.627 73 A CB -0.996 18.003 19.000 -0.003 0.000 0.815 73 A HN 0.324 nan 8.150 nan 0.000 0.443 74 A N -0.275 122.542 122.820 -0.005 0.000 1.851 74 A HA -0.066 4.254 4.320 -0.001 0.000 0.216 74 A C 2.233 179.786 177.584 -0.051 0.000 1.195 74 A CA 2.014 54.050 52.037 -0.002 0.000 0.622 74 A CB -1.216 17.843 19.000 0.098 0.000 0.831 74 A HN 0.435 nan 8.150 nan 0.000 0.444 75 V N 0.206 120.080 119.914 -0.066 0.000 2.252 75 V HA -0.347 3.772 4.120 -0.001 0.000 0.249 75 V C 2.680 178.673 176.094 -0.168 0.000 1.056 75 V CA 2.511 64.726 62.300 -0.142 0.000 1.022 75 V CB -0.960 30.798 31.823 -0.108 0.000 0.641 75 V HN 0.544 nan 8.190 nan 0.000 0.445 76 R N 0.087 120.526 120.500 -0.102 0.000 2.091 76 R HA -0.133 4.206 4.340 -0.001 0.000 0.238 76 R C 2.513 178.757 176.300 -0.094 0.000 1.136 76 R CA 1.532 57.578 56.100 -0.089 0.000 0.959 76 R CB -1.004 29.265 30.300 -0.053 0.000 0.856 76 R HN 0.615 nan 8.270 nan 0.000 0.437 77 G N 1.493 110.244 108.800 -0.083 0.000 2.491 77 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.218 77 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.218 77 G C 1.464 176.307 174.900 -0.095 0.000 1.180 77 G CA 0.906 45.960 45.100 -0.077 0.000 0.774 77 G HN 0.185 nan 8.290 nan 0.000 0.562 78 I N 0.469 120.961 120.570 -0.131 0.000 2.163 78 I HA -0.175 3.994 4.170 -0.001 0.000 0.243 78 I C 2.651 178.670 176.117 -0.164 0.000 1.085 78 I CA 0.887 62.095 61.300 -0.155 0.000 1.347 78 I CB -0.181 37.658 38.000 -0.268 0.000 1.044 78 I HN 0.135 nan 8.210 nan 0.000 0.408 79 L N -0.198 120.901 121.223 -0.207 0.000 2.275 79 L HA -0.132 4.207 4.340 -0.001 0.000 0.215 79 L C 2.421 179.242 176.870 -0.081 0.000 1.119 79 L CA 0.984 55.731 54.840 -0.155 0.000 0.790 79 L CB -0.467 41.498 42.059 -0.157 0.000 0.919 79 L HN 0.172 nan 8.230 nan 0.000 0.443 80 R N -0.634 119.822 120.500 -0.073 0.000 2.280 80 R HA 0.054 4.393 4.340 -0.001 0.000 0.195 80 R C 0.736 177.013 176.300 -0.038 0.000 0.935 80 R CA -0.172 55.900 56.100 -0.047 0.000 1.033 80 R CB 0.092 30.365 30.300 -0.044 0.000 0.964 80 R HN 0.214 nan 8.270 nan 0.000 0.489 81 N N 0.835 119.509 118.700 -0.045 0.000 2.458 81 N HA 0.036 4.775 4.740 -0.001 0.000 0.270 81 N C 0.468 175.967 175.510 -0.019 0.000 1.102 81 N CA 0.143 53.173 53.050 -0.033 0.000 0.967 81 N CB 1.673 40.136 38.487 -0.040 0.000 1.078 81 N HN 0.054 nan 8.380 nan 0.000 0.471 82 A N 4.426 127.239 122.820 -0.012 0.000 2.019 82 A HA -0.116 4.204 4.320 -0.001 0.000 0.219 82 A C 1.943 179.529 177.584 0.003 0.000 1.164 82 A CA 1.353 53.388 52.037 -0.003 0.000 0.644 82 A CB -0.016 18.982 19.000 -0.003 0.000 0.805 82 A HN 0.713 nan 8.150 nan 0.000 0.449 83 K N -0.596 119.804 120.400 0.000 0.000 2.137 83 K HA 0.242 4.561 4.320 -0.001 0.000 0.202 83 K C 1.681 178.290 176.600 0.016 0.000 1.052 83 K CA 0.666 56.957 56.287 0.007 0.000 0.961 83 K CB -0.158 32.343 32.500 0.002 0.000 0.741 83 K HN 0.471 nan 8.250 nan 0.000 0.452 84 L N 0.244 121.473 121.223 0.010 0.000 2.127 84 L HA 0.013 4.353 4.340 -0.001 0.000 0.203 84 L C 2.302 179.211 176.870 0.064 0.000 1.080 84 L CA 0.796 55.654 54.840 0.030 0.000 0.768 84 L CB -0.327 41.735 42.059 0.005 0.000 0.924 84 L HN 0.068 nan 8.230 nan 0.000 0.444 85 K N 0.603 121.023 120.400 0.033 0.000 2.089 85 K HA -0.208 4.111 4.320 -0.001 0.000 0.210 85 K C -0.643 176.024 176.600 0.112 0.000 1.048 85 K CA 1.916 58.236 56.287 0.054 0.000 0.926 85 K CB -0.697 31.814 32.500 0.018 0.000 0.714 85 K HN 0.204 nan 8.250 nan 0.000 0.448 86 P HA -0.074 nan 4.420 nan 0.000 0.218 86 P C 1.288 178.646 177.300 0.096 0.000 1.152 86 P CA 0.783 63.929 63.100 0.077 0.000 0.826 86 P CB 0.125 31.853 31.700 0.047 0.000 0.790 87 V N -1.035 118.942 119.914 0.105 0.000 2.307 87 V HA -0.262 3.858 4.120 -0.001 0.000 0.245 87 V C 2.360 178.549 176.094 0.158 0.000 1.045 87 V CA 1.659 64.027 62.300 0.113 0.000 1.024 87 V CB -1.472 30.413 31.823 0.103 0.000 0.651 87 V HN 0.007 nan 8.190 nan 0.000 0.449 88 Y N 1.591 121.928 120.300 0.061 0.000 2.128 88 Y HA -0.293 4.255 4.550 -0.002 0.000 0.284 88 Y C 2.412 178.348 175.900 0.059 0.000 1.154 88 Y CA 2.184 60.323 58.100 0.065 0.000 1.149 88 Y CB -0.376 38.112 38.460 0.045 0.000 0.976 88 Y HN 0.304 nan 8.280 nan 0.000 0.505 89 D N -0.771 119.767 120.400 0.230 0.000 2.182 89 D HA -0.180 4.459 4.640 -0.001 0.000 0.201 89 D C 2.376 178.709 176.300 0.056 0.000 0.986 89 D CA 1.693 55.774 54.000 0.135 0.000 0.847 89 D CB -0.459 40.414 40.800 0.121 0.000 0.942 89 D HN 0.503 nan 8.370 nan 0.000 0.467 90 S N -0.784 114.952 115.700 0.061 0.000 2.496 90 S HA 0.035 4.504 4.470 -0.001 0.000 0.224 90 S C 1.036 175.673 174.600 0.063 0.000 0.996 90 S CA -0.128 58.106 58.200 0.056 0.000 0.927 90 S CB -0.049 63.188 63.200 0.062 0.000 0.774 90 S HN 0.082 nan 8.310 nan 0.000 0.524 91 L N 2.645 123.883 121.223 0.025 0.000 2.431 91 L HA 0.409 4.749 4.340 -0.001 0.000 0.260 91 L C 0.487 177.319 176.870 -0.063 0.000 1.098 91 L CA -1.034 53.823 54.840 0.029 0.000 0.800 91 L CB 0.467 42.521 42.059 -0.010 0.000 1.210 91 L HN 0.348 nan 8.230 nan 0.000 0.465 92 D N 0.568 120.928 120.400 -0.066 0.000 2.411 92 D HA 0.109 4.748 4.640 -0.001 0.000 0.251 92 D C 0.757 176.956 176.300 -0.168 0.000 1.201 92 D CA -0.154 53.783 54.000 -0.105 0.000 0.996 92 D CB 1.359 42.092 40.800 -0.112 0.000 1.101 92 D HN 0.565 nan 8.370 nan 0.000 0.504 93 A N 0.660 123.398 122.820 -0.136 0.000 1.940 93 A HA -0.137 4.182 4.320 -0.001 0.000 0.219 93 A C 2.345 179.821 177.584 -0.181 0.000 1.176 93 A CA 1.739 53.701 52.037 -0.125 0.000 0.631 93 A CB -0.913 18.066 19.000 -0.036 0.000 0.814 93 A HN 0.441 nan 8.150 nan 0.000 0.446 94 V N -0.111 119.619 119.914 -0.306 0.000 2.307 94 V HA -0.247 3.872 4.120 -0.001 0.000 0.245 94 V C 2.580 178.343 176.094 -0.553 0.000 1.045 94 V CA 2.159 64.100 62.300 -0.598 0.000 1.024 94 V CB -0.831 30.491 31.823 -0.835 0.000 0.651 94 V HN 0.527 nan 8.190 nan 0.000 0.449 95 R N -0.283 119.957 120.500 -0.434 0.000 2.120 95 R HA -0.105 4.234 4.340 -0.001 0.000 0.234 95 R C 2.519 178.676 176.300 -0.239 0.000 1.123 95 R CA 1.153 57.040 56.100 -0.355 0.000 0.975 95 R CB -0.337 29.842 30.300 -0.202 0.000 0.866 95 R HN 0.486 nan 8.270 nan 0.000 0.446 96 R N 0.428 120.780 120.500 -0.248 0.000 2.081 96 R HA -0.103 4.236 4.340 -0.001 0.000 0.235 96 R C 2.373 178.621 176.300 -0.087 0.000 1.131 96 R CA 1.472 57.401 56.100 -0.286 0.000 0.960 96 R CB -0.395 29.599 30.300 -0.510 0.000 0.856 96 R HN 0.201 nan 8.270 nan 0.000 0.436 97 A N 1.195 123.946 122.820 -0.114 0.000 1.908 97 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 97 A C 2.363 179.879 177.584 -0.113 0.000 1.181 97 A CA 1.839 53.855 52.037 -0.035 0.000 0.627 97 A CB -0.683 18.377 19.000 0.099 0.000 0.818 97 A HN 0.432 nan 8.150 nan 0.000 0.445 98 A N -0.771 121.853 122.820 -0.326 0.000 1.933 98 A HA -0.039 4.281 4.320 -0.001 0.000 0.218 98 A C 2.124 179.553 177.584 -0.257 0.000 1.175 98 A CA 1.744 53.459 52.037 -0.535 0.000 0.628 98 A CB -0.546 17.608 19.000 -1.410 0.000 0.814 98 A HN 0.634 nan 8.150 nan 0.000 0.444 99 L N -0.130 121.092 121.223 -0.000 0.000 2.093 99 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 99 L C 2.200 179.167 176.870 0.161 0.000 1.085 99 L CA 1.520 56.528 54.840 0.280 0.000 0.755 99 L CB -0.390 41.890 42.059 0.368 0.000 0.904 99 L HN 0.437 nan 8.230 nan 0.000 0.435 100 I N -0.362 120.289 120.570 0.134 0.000 2.226 100 I HA -0.303 3.866 4.170 -0.001 0.000 0.245 100 I C 2.359 178.530 176.117 0.089 0.000 1.100 100 I CA 1.402 62.764 61.300 0.103 0.000 1.374 100 I CB -0.611 37.435 38.000 0.076 0.000 1.057 100 I HN 0.418 nan 8.210 nan 0.000 0.413 101 N N 1.422 120.154 118.700 0.054 0.000 2.104 101 N HA -0.208 4.531 4.740 -0.001 0.000 0.190 101 N C 1.935 177.525 175.510 0.133 0.000 1.024 101 N CA 1.571 54.669 53.050 0.080 0.000 0.853 101 N CB -0.174 38.348 38.487 0.057 0.000 1.008 101 N HN 0.227 nan 8.380 nan 0.000 0.424 102 L N 0.777 122.046 121.223 0.078 0.000 2.093 102 L HA -0.040 4.299 4.340 -0.001 0.000 0.208 102 L C 2.223 179.049 176.870 -0.073 0.000 1.085 102 L CA 1.072 55.882 54.840 -0.051 0.000 0.755 102 L CB -0.425 41.591 42.059 -0.072 0.000 0.904 102 L HN -0.049 nan 8.230 nan 0.000 0.435 103 V N -0.903 119.009 119.914 -0.003 0.000 2.427 103 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 103 V C 2.267 178.384 176.094 0.039 0.000 1.051 103 V CA 1.812 64.100 62.300 -0.020 0.000 1.048 103 V CB -0.896 30.919 31.823 -0.014 0.000 0.666 103 V HN 0.484 nan 8.190 nan 0.000 0.456 104 F N 0.782 120.718 119.950 -0.025 0.000 2.126 104 F HA -0.239 4.287 4.527 -0.002 0.000 0.299 104 F C 2.579 178.393 175.800 0.023 0.000 1.096 104 F CA 2.398 60.405 58.000 0.011 0.000 1.255 104 F CB -0.157 38.873 39.000 0.050 0.000 0.997 104 F HN 0.112 nan 8.300 nan 0.000 0.479 105 Q N 0.016 119.987 119.800 0.284 0.000 2.049 105 Q HA -0.157 4.183 4.340 -0.001 0.000 0.198 105 Q C 1.876 177.914 176.000 0.063 0.000 0.971 105 Q CA 1.878 57.810 55.803 0.215 0.000 0.833 105 Q CB -0.051 28.853 28.738 0.276 0.000 0.896 105 Q HN 0.623 nan 8.270 nan 0.000 0.434 106 M N -2.446 117.135 119.600 -0.031 0.000 2.306 106 M HA 0.412 4.892 4.480 -0.001 0.000 0.292 106 M C 0.310 176.542 176.300 -0.114 0.000 1.018 106 M CA 0.386 55.639 55.300 -0.079 0.000 1.007 106 M CB 1.356 33.875 32.600 -0.135 0.000 1.510 106 M HN 0.082 nan 8.290 nan 0.000 0.537 107 G N 2.230 110.962 108.800 -0.114 0.000 2.764 107 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.686 107 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.686 107 G C 0.044 174.866 174.900 -0.129 0.000 1.258 107 G CA 0.120 45.150 45.100 -0.116 0.000 0.846 107 G HN 0.634 nan 8.290 nan 0.000 0.596 108 E N 0.332 120.468 120.200 -0.107 0.000 2.108 108 E HA -0.237 4.112 4.350 -0.001 0.000 0.203 108 E C 2.440 178.979 176.600 -0.102 0.000 1.022 108 E CA 2.453 58.793 56.400 -0.099 0.000 0.823 108 E CB -0.208 29.446 29.700 -0.077 0.000 0.744 108 E HN 0.670 nan 8.360 nan 0.000 0.456 109 T N -0.206 114.296 114.554 -0.086 0.000 2.652 109 T HA -0.134 4.215 4.350 -0.001 0.000 0.267 109 T C 1.648 176.297 174.700 -0.085 0.000 1.039 109 T CA 1.434 63.493 62.100 -0.069 0.000 1.153 109 T CB -0.773 68.066 68.868 -0.049 0.000 0.863 109 T HN 0.464 nan 8.240 nan 0.000 0.428 110 G N 1.241 109.973 108.800 -0.114 0.000 2.480 110 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.216 110 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.216 110 G C 1.718 176.430 174.900 -0.313 0.000 1.200 110 G CA 1.169 46.179 45.100 -0.151 0.000 0.782 110 G HN 0.434 nan 8.290 nan 0.000 0.554 111 V N 1.818 121.469 119.914 -0.437 0.000 2.380 111 V HA -0.221 3.898 4.120 -0.001 0.000 0.251 111 V C 3.320 179.240 176.094 -0.289 0.000 1.063 111 V CA 2.100 64.057 62.300 -0.572 0.000 1.055 111 V CB -1.041 30.528 31.823 -0.424 0.000 0.657 111 V HN 0.508 nan 8.190 nan 0.000 0.455 112 A N 0.504 123.233 122.820 -0.153 0.000 2.019 112 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 112 A C 2.308 179.894 177.584 0.003 0.000 1.164 112 A CA 1.649 53.652 52.037 -0.057 0.000 0.644 112 A CB -0.897 18.078 19.000 -0.041 0.000 0.805 112 A HN 0.570 nan 8.150 nan 0.000 0.449 113 G N -1.781 107.033 108.800 0.023 0.000 2.650 113 G HA2 0.086 4.045 3.960 -0.001 0.000 0.214 113 G HA3 0.086 4.045 3.960 -0.001 0.000 0.214 113 G C 0.357 175.415 174.900 0.263 0.000 1.136 113 G CA -0.053 45.120 45.100 0.122 0.000 0.789 113 G HN 0.337 nan 8.290 nan 0.000 0.536 114 F N 2.585 122.518 119.950 -0.028 0.000 2.668 114 F HA 0.211 4.736 4.527 -0.002 0.000 0.365 114 F C 1.965 177.745 175.800 -0.034 0.000 1.165 114 F CA -0.837 57.145 58.000 -0.031 0.000 1.344 114 F CB -1.095 37.872 39.000 -0.056 0.000 1.658 114 F HN -0.065 nan 8.300 nan 0.000 0.620 115 T N 0.023 114.655 114.554 0.130 0.000 2.624 115 T HA -0.272 4.078 4.350 -0.001 0.000 0.268 115 T C 2.017 176.735 174.700 0.030 0.000 1.041 115 T CA 1.972 64.108 62.100 0.061 0.000 1.159 115 T CB -0.033 68.857 68.868 0.035 0.000 0.863 115 T HN 0.359 nan 8.240 nan 0.000 0.434 116 N N 1.000 119.705 118.700 0.009 0.000 2.142 116 N HA -0.024 4.715 4.740 -0.001 0.000 0.186 116 N C 2.180 177.675 175.510 -0.025 0.000 1.023 116 N CA 1.096 54.136 53.050 -0.018 0.000 0.852 116 N CB -0.527 37.939 38.487 -0.035 0.000 0.998 116 N HN 0.309 nan 8.380 nan 0.000 0.424 117 S N 1.395 117.086 115.700 -0.015 0.000 2.383 117 S HA 0.067 4.537 4.470 -0.001 0.000 0.227 117 S C 2.184 176.760 174.600 -0.041 0.000 1.026 117 S CA 0.521 58.704 58.200 -0.028 0.000 0.981 117 S CB -0.198 63.010 63.200 0.013 0.000 0.818 117 S HN 0.231 nan 8.310 nan 0.000 0.472 118 L N 1.014 122.235 121.223 -0.003 0.000 2.093 118 L HA -0.030 4.310 4.340 -0.001 0.000 0.208 118 L C 2.734 179.592 176.870 -0.020 0.000 1.085 118 L CA 1.180 56.014 54.840 -0.010 0.000 0.755 118 L CB -0.433 41.637 42.059 0.020 0.000 0.904 118 L HN 0.237 nan 8.230 nan 0.000 0.435 119 R N 0.308 120.794 120.500 -0.023 0.000 2.115 119 R HA -0.112 4.228 4.340 -0.001 0.000 0.230 119 R C 2.260 178.519 176.300 -0.068 0.000 1.111 119 R CA 1.179 57.257 56.100 -0.036 0.000 0.976 119 R CB -0.052 30.230 30.300 -0.031 0.000 0.870 119 R HN 0.304 nan 8.270 nan 0.000 0.445 120 M N 0.230 119.784 119.600 -0.075 0.000 2.156 120 M HA -0.111 4.369 4.480 -0.001 0.000 0.264 120 M C 2.149 178.358 176.300 -0.151 0.000 1.067 120 M CA 1.389 56.623 55.300 -0.111 0.000 1.131 120 M CB -0.101 32.446 32.600 -0.088 0.000 1.368 120 M HN 0.142 nan 8.290 nan 0.000 0.416 121 L N -0.269 120.900 121.223 -0.091 0.000 2.017 121 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 121 L C 2.659 179.487 176.870 -0.070 0.000 1.073 121 L CA 1.438 56.268 54.840 -0.016 0.000 0.745 121 L CB -0.690 41.378 42.059 0.015 0.000 0.894 121 L HN 0.390 nan 8.230 nan 0.000 0.432 122 Q N -0.120 119.649 119.800 -0.052 0.000 2.135 122 Q HA -0.267 4.073 4.340 -0.001 0.000 0.204 122 Q C 2.016 177.945 176.000 -0.118 0.000 0.981 122 Q CA 1.649 57.425 55.803 -0.044 0.000 0.856 122 Q CB 0.063 28.788 28.738 -0.023 0.000 0.902 122 Q HN 0.584 nan 8.270 nan 0.000 0.425 123 Q N -0.398 119.292 119.800 -0.184 0.000 2.403 123 Q HA 0.015 4.354 4.340 -0.001 0.000 0.203 123 Q C -0.310 175.465 176.000 -0.373 0.000 0.932 123 Q CA 0.236 55.910 55.803 -0.214 0.000 0.945 123 Q CB 0.460 29.094 28.738 -0.174 0.000 1.045 123 Q HN 0.183 nan 8.270 nan 0.000 0.511 124 K N 0.216 120.230 120.400 -0.644 0.000 3.251 124 K HA -0.177 4.143 4.320 -0.001 0.000 0.282 124 K C -0.666 175.122 176.600 -1.353 0.000 1.201 124 K CA 0.444 55.917 56.287 -1.357 0.000 0.827 124 K CB -1.390 30.626 32.500 -0.807 0.000 1.286 124 K HN 0.238 nan 8.250 nan 0.000 0.503 125 R N 0.487 120.500 120.500 -0.812 0.000 3.171 125 R HA 0.101 4.441 4.340 -0.001 0.000 0.241 125 R C 0.766 176.898 176.300 -0.281 0.000 1.421 125 R CA -0.318 55.509 56.100 -0.455 0.000 1.444 125 R CB -0.234 29.917 30.300 -0.248 0.000 1.247 125 R HN 0.268 nan 8.270 nan 0.000 0.636 126 W N 0.821 122.121 121.300 0.001 0.000 2.317 126 W HA -0.212 4.448 4.660 0.000 0.000 0.318 126 W C 1.232 177.762 176.519 0.017 0.000 1.227 126 W CA 0.617 57.973 57.345 0.018 0.000 1.269 126 W CB -0.137 29.344 29.460 0.035 0.000 1.155 126 W HN 0.368 nan 8.180 nan 0.000 0.484 127 D N 0.311 120.838 120.400 0.212 0.000 2.117 127 D HA -0.172 4.468 4.640 -0.001 0.000 0.197 127 D C 1.798 178.139 176.300 0.068 0.000 0.987 127 D CA 1.774 55.848 54.000 0.123 0.000 0.829 127 D CB -0.676 40.174 40.800 0.083 0.000 0.961 127 D HN 0.349 nan 8.370 nan 0.000 0.460 128 E N 0.754 120.971 120.200 0.028 0.000 2.106 128 E HA -0.082 4.267 4.350 -0.001 0.000 0.192 128 E C 2.113 178.715 176.600 0.003 0.000 0.984 128 E CA 1.001 57.400 56.400 -0.003 0.000 0.806 128 E CB -0.146 29.532 29.700 -0.036 0.000 0.750 128 E HN 0.234 nan 8.360 nan 0.000 0.458 129 A N 1.739 124.573 122.820 0.024 0.000 1.933 129 A HA -0.087 4.233 4.320 -0.001 0.000 0.218 129 A C 2.428 180.039 177.584 0.046 0.000 1.175 129 A CA 1.609 53.657 52.037 0.019 0.000 0.628 129 A CB -0.607 18.416 19.000 0.038 0.000 0.814 129 A HN 0.292 nan 8.150 nan 0.000 0.444 130 A N -0.623 122.256 122.820 0.099 0.000 1.898 130 A HA 0.034 4.353 4.320 -0.001 0.000 0.216 130 A C 2.238 179.841 177.584 0.032 0.000 1.181 130 A CA 1.685 53.789 52.037 0.112 0.000 0.620 130 A CB -0.887 18.193 19.000 0.133 0.000 0.819 130 A HN 0.345 nan 8.150 nan 0.000 0.442 131 V N 1.145 121.060 119.914 0.002 0.000 2.261 131 V HA -0.285 3.834 4.120 -0.001 0.000 0.246 131 V C 2.553 178.602 176.094 -0.076 0.000 1.047 131 V CA 2.212 64.482 62.300 -0.049 0.000 1.015 131 V CB -0.915 30.885 31.823 -0.038 0.000 0.642 131 V HN 0.745 nan 8.190 nan 0.000 0.446 132 N N 0.206 118.874 118.700 -0.053 0.000 2.069 132 N HA -0.177 4.562 4.740 -0.001 0.000 0.191 132 N C 1.898 177.358 175.510 -0.085 0.000 1.031 132 N CA 1.739 54.745 53.050 -0.074 0.000 0.852 132 N CB -0.174 38.274 38.487 -0.065 0.000 1.018 132 N HN 0.431 nan 8.380 nan 0.000 0.423 133 L N 0.839 122.054 121.223 -0.014 0.000 2.127 133 L HA -0.157 4.182 4.340 -0.001 0.000 0.211 133 L C 2.524 179.441 176.870 0.078 0.000 1.089 133 L CA 1.296 56.199 54.840 0.105 0.000 0.757 133 L CB -0.410 41.842 42.059 0.322 0.000 0.899 133 L HN 0.192 nan 8.230 nan 0.000 0.434 134 A N -0.314 122.417 122.820 -0.147 0.000 2.121 134 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 134 A C 1.308 178.653 177.584 -0.398 0.000 1.154 134 A CA 0.820 52.518 52.037 -0.565 0.000 0.679 134 A CB -0.280 18.214 19.000 -0.842 0.000 0.795 134 A HN 0.314 nan 8.150 nan 0.000 0.458 135 K N 1.706 121.988 120.400 -0.196 0.000 2.502 135 K HA 0.260 4.580 4.320 -0.001 0.000 0.244 135 K C -0.562 175.991 176.600 -0.078 0.000 1.249 135 K CA 0.246 56.462 56.287 -0.120 0.000 1.193 135 K CB -0.129 32.306 32.500 -0.108 0.000 1.674 135 K HN 0.465 nan 8.250 nan 0.000 0.302 136 S N -1.106 114.602 115.700 0.013 0.000 2.570 136 S HA 0.290 4.760 4.470 -0.001 0.000 0.270 136 S C 0.561 175.276 174.600 0.193 0.000 1.149 136 S CA -1.173 57.070 58.200 0.071 0.000 0.837 136 S CB 2.057 65.319 63.200 0.102 0.000 1.124 136 S HN 0.469 nan 8.310 nan 0.000 0.465 137 R N -0.053 120.565 120.500 0.197 0.000 2.091 137 R HA -0.145 4.195 4.340 -0.001 0.000 0.238 137 R C 1.897 178.360 176.300 0.271 0.000 1.136 137 R CA 2.260 58.481 56.100 0.201 0.000 0.959 137 R CB -0.537 29.880 30.300 0.196 0.000 0.856 137 R HN 0.799 nan 8.270 nan 0.000 0.437 138 W N 0.557 121.976 121.300 0.198 0.000 2.290 138 W HA -0.344 4.316 4.660 0.000 0.000 0.323 138 W C 1.922 178.571 176.519 0.217 0.000 1.260 138 W CA 2.194 59.680 57.345 0.234 0.000 1.266 138 W CB -1.030 28.645 29.460 0.359 0.000 1.149 138 W HN 0.244 nan 8.180 nan 0.000 0.482 139 Y N 1.229 121.446 120.300 -0.139 0.000 2.220 139 Y HA -0.155 4.395 4.550 -0.001 0.000 0.291 139 Y C 2.198 177.972 175.900 -0.209 0.000 1.129 139 Y CA 2.636 60.499 58.100 -0.395 0.000 1.161 139 Y CB -0.915 37.428 38.460 -0.196 0.000 0.997 139 Y HN 0.045 nan 8.280 nan 0.000 0.522 140 N N -0.653 118.096 118.700 0.082 0.000 2.244 140 N HA -0.166 4.574 4.740 -0.001 0.000 0.183 140 N C 1.644 177.103 175.510 -0.085 0.000 1.016 140 N CA 1.186 54.235 53.050 -0.002 0.000 0.866 140 N CB -0.014 38.527 38.487 0.089 0.000 0.980 140 N HN 0.357 nan 8.380 nan 0.000 0.430 141 Q N -0.376 119.396 119.800 -0.047 0.000 2.096 141 Q HA 0.017 4.356 4.340 -0.001 0.000 0.197 141 Q C 0.673 176.613 176.000 -0.101 0.000 0.964 141 Q CA 1.153 56.932 55.803 -0.041 0.000 0.838 141 Q CB -0.126 28.632 28.738 0.033 0.000 0.906 141 Q HN 0.422 nan 8.270 nan 0.000 0.444 142 T N -1.921 112.523 114.554 -0.184 0.000 3.504 142 T HA 0.294 4.643 4.350 -0.001 0.000 0.286 142 T C -2.314 172.154 174.700 -0.387 0.000 1.530 142 T CA -1.611 60.365 62.100 -0.205 0.000 1.652 142 T CB 1.214 70.028 68.868 -0.090 0.000 0.895 142 T HN -0.118 nan 8.240 nan 0.000 0.674 143 P HA -0.134 nan 4.420 nan 0.000 0.216 143 P C 1.298 178.311 177.300 -0.478 0.000 1.153 143 P CA 1.248 63.919 63.100 -0.715 0.000 0.858 143 P CB 0.176 31.494 31.700 -0.637 0.000 0.789 144 N N -0.273 118.257 118.700 -0.285 0.000 2.106 144 N HA -0.134 4.606 4.740 -0.001 0.000 0.188 144 N C 2.005 177.418 175.510 -0.161 0.000 1.029 144 N CA 0.988 53.922 53.050 -0.193 0.000 0.848 144 N CB -0.783 37.624 38.487 -0.134 0.000 1.007 144 N HN 0.209 nan 8.380 nan 0.000 0.423 145 R N 1.088 121.510 120.500 -0.131 0.000 2.070 145 R HA -0.038 4.301 4.340 -0.001 0.000 0.233 145 R C 2.111 178.390 176.300 -0.035 0.000 1.137 145 R CA 1.529 57.608 56.100 -0.035 0.000 0.945 145 R CB -0.317 30.013 30.300 0.050 0.000 0.845 145 R HN 0.153 nan 8.270 nan 0.000 0.430 146 A N 1.341 124.005 122.820 -0.260 0.000 1.892 146 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 146 A C 2.089 179.610 177.584 -0.106 0.000 1.188 146 A CA 2.006 53.739 52.037 -0.508 0.000 0.631 146 A CB -0.520 17.751 19.000 -1.216 0.000 0.822 146 A HN 0.420 nan 8.150 nan 0.000 0.447 147 K N -0.885 119.464 120.400 -0.086 0.000 2.103 147 K HA -0.141 4.178 4.320 -0.001 0.000 0.207 147 K C 2.367 178.993 176.600 0.043 0.000 1.048 147 K CA 1.524 57.840 56.287 0.049 0.000 0.930 147 K CB -0.173 32.321 32.500 -0.009 0.000 0.716 147 K HN 0.423 nan 8.250 nan 0.000 0.444 148 R N 0.185 120.672 120.500 -0.022 0.000 2.066 148 R HA -0.097 4.242 4.340 -0.001 0.000 0.232 148 R C 2.286 178.666 176.300 0.134 0.000 1.131 148 R CA 1.318 57.370 56.100 -0.080 0.000 0.955 148 R CB -0.401 29.694 30.300 -0.343 0.000 0.851 148 R HN 0.023 nan 8.270 nan 0.000 0.432 149 V N 1.535 121.606 119.914 0.262 0.000 2.295 149 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 149 V C 2.304 178.583 176.094 0.308 0.000 1.049 149 V CA 1.728 64.228 62.300 0.333 0.000 1.024 149 V CB -0.407 31.731 31.823 0.525 0.000 0.648 149 V HN 0.283 nan 8.190 nan 0.000 0.447 150 I N 0.006 120.830 120.570 0.422 0.000 2.208 150 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 150 I C 2.533 178.813 176.117 0.273 0.000 1.097 150 I CA 1.989 63.547 61.300 0.430 0.000 1.363 150 I CB -0.640 37.565 38.000 0.341 0.000 1.051 150 I HN 0.316 nan 8.210 nan 0.000 0.413 151 T N -0.128 114.526 114.554 0.167 0.000 2.821 151 T HA -0.140 4.209 4.350 -0.001 0.000 0.267 151 T C 1.873 176.601 174.700 0.047 0.000 1.046 151 T CA 1.859 64.016 62.100 0.094 0.000 1.139 151 T CB -0.247 68.654 68.868 0.055 0.000 0.871 151 T HN 0.390 nan 8.240 nan 0.000 0.454 152 T N 1.542 116.118 114.554 0.036 0.000 2.788 152 T HA -0.030 4.319 4.350 -0.001 0.000 0.268 152 T C 1.505 176.080 174.700 -0.209 0.000 1.044 152 T CA 0.967 62.995 62.100 -0.120 0.000 1.139 152 T CB -0.400 68.396 68.868 -0.121 0.000 0.867 152 T HN 0.268 nan 8.240 nan 0.000 0.454 153 F N 1.189 121.109 119.950 -0.050 0.000 2.206 153 F HA 0.157 4.684 4.527 -0.000 0.000 0.298 153 F C 2.546 178.237 175.800 -0.183 0.000 1.090 153 F CA 0.450 58.390 58.000 -0.100 0.000 1.323 153 F CB -0.388 38.658 39.000 0.076 0.000 1.028 153 F HN -0.035 nan 8.300 nan 0.000 0.492 154 R N 0.004 120.588 120.500 0.140 0.000 2.073 154 R HA -0.164 4.176 4.340 -0.001 0.000 0.234 154 R C 2.276 178.518 176.300 -0.097 0.000 1.134 154 R CA 2.254 58.411 56.100 0.094 0.000 0.952 154 R CB -0.483 29.894 30.300 0.129 0.000 0.850 154 R HN 0.424 nan 8.270 nan 0.000 0.433 155 T N -4.096 110.374 114.554 -0.141 0.000 2.939 155 T HA 0.142 4.491 4.350 -0.001 0.000 0.254 155 T C 1.417 175.934 174.700 -0.304 0.000 1.041 155 T CA 0.825 62.817 62.100 -0.180 0.000 1.142 155 T CB 0.102 68.911 68.868 -0.098 0.000 0.874 155 T HN 0.426 nan 8.240 nan 0.000 0.452 156 G N 1.630 110.200 108.800 -0.383 0.000 2.137 156 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.237 156 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.237 156 G C 0.233 174.894 174.900 -0.399 0.000 1.002 156 G CA 0.727 45.561 45.100 -0.444 0.000 0.702 156 G HN 1.259 nan 8.290 nan 0.000 0.515 157 T N -4.548 109.796 114.554 -0.350 0.000 2.858 157 T HA 0.600 4.949 4.350 -0.001 0.000 0.285 157 T C 0.288 174.798 174.700 -0.317 0.000 1.052 157 T CA -0.506 61.411 62.100 -0.304 0.000 1.009 157 T CB 1.349 70.155 68.868 -0.105 0.000 1.241 157 T HN 0.323 nan 8.240 nan 0.000 0.542 158 W N 0.344 121.649 121.300 0.008 0.000 3.325 158 W HA 0.266 4.926 4.660 -0.000 0.000 0.370 158 W C 0.888 177.471 176.519 0.107 0.000 1.169 158 W CA -0.578 56.807 57.345 0.067 0.000 1.874 158 W CB 0.099 29.580 29.460 0.035 0.000 1.076 158 W HN 0.721 nan 8.180 nan 0.000 0.684 159 D N 0.899 121.428 120.400 0.215 0.000 2.158 159 D HA -0.226 4.413 4.640 -0.001 0.000 0.197 159 D C 2.225 178.600 176.300 0.124 0.000 0.995 159 D CA 1.785 55.874 54.000 0.148 0.000 0.846 159 D CB -0.555 40.288 40.800 0.071 0.000 0.941 159 D HN 0.210 nan 8.370 nan 0.000 0.456 160 A N -0.489 122.395 122.820 0.107 0.000 2.070 160 A HA -0.161 4.158 4.320 -0.001 0.000 0.220 160 A C 1.429 178.897 177.584 -0.193 0.000 1.159 160 A CA 0.942 52.944 52.037 -0.058 0.000 0.656 160 A CB -0.576 18.341 19.000 -0.138 0.000 0.800 160 A HN 0.291 nan 8.150 nan 0.000 0.453 161 Y N -0.523 119.845 120.300 0.115 0.000 2.467 161 Y HA 0.250 4.799 4.550 -0.001 0.000 0.250 161 Y C 0.952 176.885 175.900 0.054 0.000 1.155 161 Y CA 0.044 58.197 58.100 0.089 0.000 1.249 161 Y CB 0.402 38.934 38.460 0.120 0.000 1.146 161 Y HN 0.128 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.511 120.400 0.185 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.333 56.287 0.076 0.000 0.838 162 K CB 0.000 32.554 32.500 0.089 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543