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 1zyt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NXKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.754 176.300 -0.910 0.000 1.140 1 M CA 0.000 54.775 55.300 -0.875 0.000 0.988 1 M CB 0.000 31.712 32.600 -1.480 0.000 1.302 2 N N 1.994 120.229 118.700 -0.775 0.000 3.020 2 N HA 0.473 5.212 4.740 -0.002 0.000 0.248 2 N C -0.124 175.218 175.510 -0.280 0.000 1.480 2 N CA -0.723 52.108 53.050 -0.364 0.000 0.874 2 N CB 0.270 38.708 38.487 -0.081 0.000 1.433 2 N HN 0.555 nan 8.380 nan 0.000 0.530 3 I N -0.258 120.276 120.570 -0.060 0.000 2.264 3 I HA -0.014 4.155 4.170 -0.002 0.000 0.248 3 I C 1.116 177.092 176.117 -0.234 0.000 1.111 3 I CA 1.443 62.659 61.300 -0.140 0.000 1.382 3 I CB -0.510 37.378 38.000 -0.186 0.000 1.060 3 I HN 0.600 nan 8.210 nan 0.000 0.418 4 F N 1.008 120.885 119.950 -0.122 0.000 2.102 4 F HA -0.165 4.360 4.527 -0.004 0.000 0.298 4 F C 2.525 178.362 175.800 0.061 0.000 1.105 4 F CA 1.889 59.868 58.000 -0.033 0.000 1.239 4 F CB -0.769 38.195 39.000 -0.060 0.000 0.991 4 F HN 0.109 nan 8.300 nan 0.000 0.474 5 E N -0.156 120.099 120.200 0.092 0.000 2.110 5 E HA -0.253 4.096 4.350 -0.002 0.000 0.193 5 E C 2.208 178.739 176.600 -0.114 0.000 0.988 5 E CA 1.247 57.628 56.400 -0.031 0.000 0.804 5 E CB -0.289 29.322 29.700 -0.148 0.000 0.745 5 E HN 0.436 nan 8.360 nan 0.000 0.458 6 M N 0.731 120.176 119.600 -0.258 0.000 2.067 6 M HA -0.189 4.290 4.480 -0.002 0.000 0.260 6 M C 2.152 178.353 176.300 -0.165 0.000 1.069 6 M CA 1.556 56.616 55.300 -0.400 0.000 1.117 6 M CB -0.021 32.274 32.600 -0.508 0.000 1.334 6 M HN 0.119 nan 8.290 nan 0.000 0.407 7 L N -0.241 120.914 121.223 -0.113 0.000 2.141 7 L HA -0.191 4.147 4.340 -0.002 0.000 0.209 7 L C 2.632 179.436 176.870 -0.109 0.000 1.094 7 L CA 0.901 55.670 54.840 -0.119 0.000 0.763 7 L CB -0.596 41.318 42.059 -0.241 0.000 0.908 7 L HN 0.333 nan 8.230 nan 0.000 0.437 8 R N 0.955 121.424 120.500 -0.050 0.000 2.081 8 R HA -0.150 4.189 4.340 -0.002 0.000 0.235 8 R C 1.993 178.249 176.300 -0.073 0.000 1.131 8 R CA 1.712 57.720 56.100 -0.153 0.000 0.960 8 R CB -0.625 29.642 30.300 -0.055 0.000 0.856 8 R HN 0.272 nan 8.270 nan 0.000 0.436 9 I N 0.492 121.063 120.570 0.001 0.000 2.179 9 I HA -0.256 3.913 4.170 -0.002 0.000 0.242 9 I C 1.469 177.629 176.117 0.071 0.000 1.088 9 I CA 1.680 63.016 61.300 0.061 0.000 1.357 9 I CB -0.317 37.788 38.000 0.174 0.000 1.051 9 I HN 0.190 nan 8.210 nan 0.000 0.409 10 D N 0.281 120.745 120.400 0.107 0.000 2.183 10 D HA -0.123 4.516 4.640 -0.002 0.000 0.203 10 D C 2.052 178.393 176.300 0.070 0.000 0.969 10 D CA 1.017 55.086 54.000 0.115 0.000 0.842 10 D CB -0.036 40.866 40.800 0.170 0.000 0.957 10 D HN 0.349 nan 8.370 nan 0.000 0.484 11 E N -0.080 120.130 120.200 0.017 0.000 2.389 11 E HA 0.223 4.571 4.350 -0.002 0.000 0.199 11 E C 1.351 177.955 176.600 0.005 0.000 0.978 11 E CA 0.444 56.870 56.400 0.043 0.000 0.912 11 E CB 0.754 30.471 29.700 0.028 0.000 0.907 11 E HN 0.177 nan 8.360 nan 0.000 0.494 12 G N 1.625 110.392 108.800 -0.055 0.000 2.750 12 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.228 12 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.228 12 G C -0.927 173.909 174.900 -0.107 0.000 1.367 12 G CA -0.104 44.946 45.100 -0.084 0.000 0.871 12 G HN 0.183 nan 8.290 nan 0.000 0.560 13 L N -0.085 121.072 121.223 -0.109 0.000 2.482 13 L HA 0.857 5.196 4.340 -0.002 0.000 0.269 13 L C -0.178 176.638 176.870 -0.089 0.000 0.967 13 L CA -0.607 54.183 54.840 -0.083 0.000 0.851 13 L CB 1.666 43.681 42.059 -0.074 0.000 1.242 13 L HN 0.813 nan 8.230 nan 0.000 0.404 14 R N 5.378 125.846 120.500 -0.054 0.000 2.574 14 R HA 0.498 4.836 4.340 -0.002 0.000 0.288 14 R C -0.059 176.288 176.300 0.080 0.000 1.004 14 R CA -0.703 55.363 56.100 -0.056 0.000 0.895 14 R CB 1.924 32.051 30.300 -0.289 0.000 1.191 14 R HN 0.696 nan 8.270 nan 0.000 0.444 15 L N 1.516 122.774 121.223 0.058 0.000 2.592 15 L HA 0.216 4.555 4.340 -0.002 0.000 0.227 15 L C 0.119 177.043 176.870 0.091 0.000 1.127 15 L CA 0.697 55.580 54.840 0.072 0.000 0.884 15 L CB -0.073 42.009 42.059 0.039 0.000 1.065 15 L HN 0.337 nan 8.230 nan 0.000 0.457 16 K N 0.431 120.902 120.400 0.120 0.000 2.267 16 K HA 0.491 4.810 4.320 -0.002 0.000 0.246 16 K C -0.379 176.347 176.600 0.211 0.000 0.954 16 K CA -0.939 55.422 56.287 0.124 0.000 0.824 16 K CB 2.679 35.235 32.500 0.093 0.000 1.167 16 K HN -0.119 nan 8.250 nan 0.000 0.431 17 I N 3.385 124.047 120.570 0.153 0.000 2.826 17 I HA -0.131 4.037 4.170 -0.002 0.000 0.295 17 I C -0.250 176.026 176.117 0.265 0.000 1.213 17 I CA 0.542 61.934 61.300 0.154 0.000 1.436 17 I CB -0.365 37.660 38.000 0.042 0.000 1.348 17 I HN 0.549 nan 8.210 nan 0.000 0.570 18 Y N 4.657 125.057 120.300 0.166 0.000 2.638 18 Y HA 0.635 5.185 4.550 -0.001 0.000 0.339 18 Y C -1.103 174.900 175.900 0.173 0.000 1.084 18 Y CA -1.649 56.543 58.100 0.154 0.000 1.068 18 Y CB 0.905 39.420 38.460 0.092 0.000 1.294 18 Y HN 0.259 nan 8.280 nan 0.000 0.480 19 K N 2.492 123.003 120.400 0.185 0.000 2.183 19 K HA 0.196 4.514 4.320 -0.002 0.000 0.274 19 K C -0.769 175.886 176.600 0.092 0.000 1.009 19 K CA -0.773 55.505 56.287 -0.014 0.000 0.888 19 K CB 0.929 33.374 32.500 -0.091 0.000 1.078 19 K HN 0.837 nan 8.250 nan 0.000 0.459 20 D N 0.823 121.206 120.400 -0.027 0.000 2.398 20 D HA -0.085 4.553 4.640 -0.002 0.000 0.264 20 D C 1.174 177.498 176.300 0.040 0.000 1.263 20 D CA -0.163 53.892 54.000 0.091 0.000 1.037 20 D CB 0.005 40.844 40.800 0.065 0.000 1.101 20 D HN 0.557 nan 8.370 nan 0.000 0.551 21 T N -3.209 111.380 114.554 0.058 0.000 2.929 21 T HA -0.127 4.222 4.350 -0.002 0.000 0.271 21 T C 1.072 175.729 174.700 -0.072 0.000 1.085 21 T CA 0.866 62.973 62.100 0.011 0.000 1.125 21 T CB -0.236 68.658 68.868 0.042 0.000 0.874 21 T HN 0.382 nan 8.240 nan 0.000 0.494 22 E N 0.903 121.014 120.200 -0.148 0.000 2.479 22 E HA 0.248 4.597 4.350 -0.002 0.000 0.193 22 E C 1.573 177.785 176.600 -0.646 0.000 1.049 22 E CA 0.524 56.706 56.400 -0.364 0.000 0.870 22 E CB 0.100 29.569 29.700 -0.385 0.000 0.944 22 E HN 0.749 nan 8.360 nan 0.000 0.492 23 G N 1.223 109.766 108.800 -0.428 0.000 2.132 23 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.234 23 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.234 23 G C -0.338 174.304 174.900 -0.430 0.000 0.989 23 G CA -0.066 44.798 45.100 -0.393 0.000 0.676 23 G HN 0.131 nan 8.290 nan 0.000 0.522 24 Y N -0.165 120.017 120.300 -0.197 0.000 2.323 24 Y HA 0.616 5.165 4.550 -0.002 0.000 0.331 24 Y C 0.765 176.511 175.900 -0.258 0.000 1.092 24 Y CA -2.144 55.812 58.100 -0.239 0.000 1.150 24 Y CB 0.457 38.843 38.460 -0.125 0.000 1.200 24 Y HN 0.172 nan 8.280 nan 0.000 0.472 25 Y N 1.671 122.017 120.300 0.077 0.000 2.721 25 Y HA 0.209 4.758 4.550 -0.003 0.000 0.329 25 Y C 0.742 176.559 175.900 -0.138 0.000 1.211 25 Y CA 0.339 58.409 58.100 -0.050 0.000 1.512 25 Y CB -0.018 38.432 38.460 -0.017 0.000 1.249 25 Y HN 0.508 nan 8.280 nan 0.000 0.549 26 T N 4.542 118.999 114.554 -0.162 0.000 2.864 26 T HA 0.722 5.070 4.350 -0.002 0.000 0.299 26 T C -1.173 173.304 174.700 -0.372 0.000 1.166 26 T CA -0.729 61.164 62.100 -0.345 0.000 1.007 26 T CB 2.081 70.585 68.868 -0.606 0.000 1.219 26 T HN 0.528 nan 8.240 nan 0.000 0.506 27 I N -0.463 120.073 120.570 -0.057 0.000 3.093 27 I HA 0.572 4.740 4.170 -0.002 0.000 0.308 27 I C 0.562 176.865 176.117 0.310 0.000 1.303 27 I CA 0.282 61.696 61.300 0.190 0.000 0.975 27 I CB 1.649 39.742 38.000 0.155 0.000 1.286 27 I HN 0.916 nan 8.210 nan 0.000 0.459 28 G N 4.298 113.277 108.800 0.299 0.000 2.531 28 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.274 28 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.274 28 G C -0.120 174.889 174.900 0.181 0.000 1.159 28 G CA 0.307 45.524 45.100 0.196 0.000 0.969 28 G HN 0.726 nan 8.290 nan 0.000 0.554 29 I N 2.724 123.356 120.570 0.103 0.000 2.325 29 I HA 0.467 4.636 4.170 -0.002 0.000 0.285 29 I C 1.414 177.655 176.117 0.207 0.000 1.128 29 I CA 0.700 61.964 61.300 -0.060 0.000 1.261 29 I CB 0.117 37.727 38.000 -0.649 0.000 1.529 29 I HN 1.790 nan 8.210 nan 0.000 0.557 30 G N 2.799 111.796 108.800 0.328 0.000 2.221 30 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.265 30 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.265 30 G C 0.134 175.223 174.900 0.316 0.000 1.041 30 G CA 0.032 45.373 45.100 0.402 0.000 0.807 30 G HN 0.769 nan 8.290 nan 0.000 0.502 31 H N -0.331 118.848 119.070 0.183 0.000 2.911 31 H HA 0.514 5.069 4.556 -0.003 0.000 0.273 31 H C 0.685 176.015 175.328 0.004 0.000 1.157 31 H CA -0.842 55.254 56.048 0.080 0.000 1.402 31 H CB 0.362 30.186 29.762 0.103 0.000 1.463 31 H HN 0.354 nan 8.280 nan 0.000 0.475 32 L N 5.670 126.633 121.223 -0.434 0.000 2.462 32 L HA 0.052 4.390 4.340 -0.002 0.000 0.272 32 L C -0.089 176.553 176.870 -0.381 0.000 1.166 32 L CA 0.503 55.156 54.840 -0.312 0.000 0.880 32 L CB 0.251 42.163 42.059 -0.246 0.000 1.142 32 L HN 0.863 nan 8.230 nan 0.000 0.473 33 L N 3.091 124.238 121.223 -0.127 0.000 2.200 33 L HA 0.247 4.586 4.340 -0.002 0.000 0.200 33 L C 0.820 177.667 176.870 -0.039 0.000 1.072 33 L CA 0.791 55.617 54.840 -0.023 0.000 0.787 33 L CB -0.051 42.047 42.059 0.065 0.000 0.957 33 L HN 0.810 nan 8.230 nan 0.000 0.459 34 T N -2.021 112.512 114.554 -0.035 0.000 2.831 34 T HA 0.176 4.525 4.350 -0.002 0.000 0.333 34 T C -0.584 174.033 174.700 -0.138 0.000 1.684 34 T CA -0.651 61.409 62.100 -0.066 0.000 1.049 34 T CB 1.384 70.256 68.868 0.007 0.000 1.518 34 T HN -0.018 nan 8.240 nan 0.000 0.491 35 K N 0.993 121.223 120.400 -0.284 0.000 2.404 35 K HA 0.223 4.542 4.320 -0.002 0.000 0.194 35 K C 0.796 177.312 176.600 -0.140 0.000 1.023 35 K CA -0.107 55.844 56.287 -0.561 0.000 1.094 35 K CB 0.401 32.407 32.500 -0.823 0.000 0.841 35 K HN 0.435 nan 8.250 nan 0.000 0.523 36 S N 2.363 118.053 115.700 -0.017 0.000 2.549 36 S HA 0.074 4.543 4.470 -0.002 0.000 0.283 36 S C -1.506 173.197 174.600 0.171 0.000 1.320 36 S CA -1.347 56.895 58.200 0.070 0.000 1.058 36 S CB 0.671 63.909 63.200 0.064 0.000 0.882 36 S HN 0.061 nan 8.310 nan 0.000 0.498 37 P HA 0.044 nan 4.420 nan 0.000 0.242 37 P C 0.072 177.554 177.300 0.303 0.000 1.197 37 P CA 0.136 63.344 63.100 0.181 0.000 0.765 37 P CB -0.051 31.712 31.700 0.104 0.000 0.936 38 S N 0.515 116.355 115.700 0.234 0.000 2.439 38 S HA 0.167 4.635 4.470 -0.002 0.000 0.282 38 S C 1.097 175.725 174.600 0.046 0.000 1.170 38 S CA -0.727 57.559 58.200 0.143 0.000 1.054 38 S CB 0.020 63.258 63.200 0.064 0.000 0.956 38 S HN -0.128 nan 8.310 nan 0.000 0.490 39 L N 6.192 127.353 121.223 -0.104 0.000 2.079 39 L HA -0.037 4.302 4.340 -0.002 0.000 0.210 39 L C 1.900 178.603 176.870 -0.278 0.000 1.081 39 L CA 1.878 56.419 54.840 -0.498 0.000 0.752 39 L CB -0.842 41.000 42.059 -0.362 0.000 0.896 39 L HN 0.653 nan 8.230 nan 0.000 0.433 40 N N 0.083 118.707 118.700 -0.126 0.000 2.166 40 N HA -0.139 4.600 4.740 -0.002 0.000 0.186 40 N C 1.839 177.309 175.510 -0.067 0.000 1.019 40 N CA 1.521 54.523 53.050 -0.080 0.000 0.856 40 N CB -0.436 38.027 38.487 -0.041 0.000 0.993 40 N HN 0.529 nan 8.380 nan 0.000 0.426 41 A N 0.895 123.686 122.820 -0.048 0.000 1.902 41 A HA 0.019 4.338 4.320 -0.002 0.000 0.217 41 A C 2.365 179.929 177.584 -0.033 0.000 1.181 41 A CA 1.922 53.946 52.037 -0.022 0.000 0.623 41 A CB -0.819 18.188 19.000 0.010 0.000 0.818 41 A HN 0.315 nan 8.150 nan 0.000 0.443 42 A N -0.176 122.598 122.820 -0.076 0.000 1.902 42 A HA -0.157 4.161 4.320 -0.002 0.000 0.217 42 A C 2.106 179.644 177.584 -0.078 0.000 1.181 42 A CA 1.813 53.801 52.037 -0.082 0.000 0.623 42 A CB -0.425 18.437 19.000 -0.229 0.000 0.818 42 A HN 0.543 nan 8.150 nan 0.000 0.443 43 K N -0.072 120.262 120.400 -0.110 0.000 2.097 43 K HA -0.062 4.256 4.320 -0.002 0.000 0.206 43 K C 2.332 178.911 176.600 -0.036 0.000 1.049 43 K CA 1.398 57.643 56.287 -0.070 0.000 0.933 43 K CB -0.164 32.290 32.500 -0.078 0.000 0.717 43 K HN 0.422 nan 8.250 nan 0.000 0.442 44 S N 1.124 116.805 115.700 -0.032 0.000 2.368 44 S HA -0.119 4.350 4.470 -0.002 0.000 0.225 44 S C 1.704 176.301 174.600 -0.004 0.000 1.030 44 S CA 1.091 59.281 58.200 -0.016 0.000 0.999 44 S CB -0.116 63.075 63.200 -0.015 0.000 0.844 44 S HN 0.262 nan 8.310 nan 0.000 0.459 45 E N 1.056 121.257 120.200 0.001 0.000 2.085 45 E HA -0.116 4.233 4.350 -0.002 0.000 0.194 45 E C 2.122 178.743 176.600 0.036 0.000 0.994 45 E CA 0.654 57.067 56.400 0.022 0.000 0.801 45 E CB -0.573 29.145 29.700 0.030 0.000 0.743 45 E HN 0.338 nan 8.360 nan 0.000 0.453 46 L N 1.967 123.206 121.223 0.028 0.000 1.994 46 L HA -0.183 4.155 4.340 -0.002 0.000 0.208 46 L C 1.561 178.435 176.870 0.006 0.000 1.071 46 L CA 1.989 56.844 54.840 0.025 0.000 0.745 46 L CB -0.642 41.428 42.059 0.017 0.000 0.892 46 L HN -0.081 nan 8.230 nan 0.000 0.431 47 D N -0.325 120.075 120.400 0.000 0.000 2.123 47 D HA -0.245 4.394 4.640 -0.002 0.000 0.196 47 D C 2.145 178.443 176.300 -0.002 0.000 0.992 47 D CA 1.586 55.584 54.000 -0.003 0.000 0.833 47 D CB -0.127 40.669 40.800 -0.006 0.000 0.954 47 D HN 0.450 nan 8.370 nan 0.000 0.455 48 K N 0.593 120.995 120.400 0.002 0.000 2.057 48 K HA -0.052 4.267 4.320 -0.002 0.000 0.206 48 K C 1.985 178.587 176.600 0.003 0.000 1.050 48 K CA 1.261 57.551 56.287 0.004 0.000 0.935 48 K CB -0.037 32.468 32.500 0.008 0.000 0.715 48 K HN 0.027 nan 8.250 nan 0.000 0.439 49 A N 1.151 123.974 122.820 0.005 0.000 1.930 49 A HA -0.081 4.238 4.320 -0.002 0.000 0.217 49 A C 1.957 179.520 177.584 -0.036 0.000 1.175 49 A CA 1.173 53.201 52.037 -0.015 0.000 0.627 49 A CB -0.294 18.686 19.000 -0.034 0.000 0.815 49 A HN 0.324 nan 8.150 nan 0.000 0.443 50 I N -1.700 118.854 120.570 -0.028 0.000 3.035 50 I HA 0.121 4.290 4.170 -0.002 0.000 0.271 50 I C 1.787 177.897 176.117 -0.012 0.000 1.190 50 I CA 1.369 62.655 61.300 -0.023 0.000 1.472 50 I CB -1.378 36.611 38.000 -0.018 0.000 1.116 50 I HN 0.520 nan 8.210 nan 0.000 0.443 51 G N 2.771 111.566 108.800 -0.008 0.000 2.132 51 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.228 51 G HA3 -0.247 3.711 3.960 -0.002 0.000 0.228 51 G C 0.325 175.223 174.900 -0.004 0.000 1.000 51 G CA 0.393 45.490 45.100 -0.005 0.000 0.693 51 G HN 0.608 nan 8.290 nan 0.000 0.515 52 R N -1.625 118.872 120.500 -0.004 0.000 2.716 52 R HA 0.471 4.809 4.340 -0.002 0.000 0.271 52 R C -0.794 175.504 176.300 -0.003 0.000 1.028 52 R CA -0.764 55.334 56.100 -0.003 0.000 0.883 52 R CB 0.350 30.649 30.300 -0.002 0.000 1.250 52 R HN 0.094 nan 8.270 nan 0.000 0.465 53 N N 0.607 119.305 118.700 -0.003 0.000 2.402 53 N HA -0.008 4.731 4.740 -0.002 0.000 0.259 53 N C 0.507 176.015 175.510 -0.003 0.000 1.167 53 N CA 0.125 53.173 53.050 -0.004 0.000 0.949 53 N CB 0.851 39.336 38.487 -0.004 0.000 1.212 53 N HN 0.683 nan 8.380 nan 0.000 0.493 54 T N 0.594 115.145 114.554 -0.004 0.000 3.040 54 T HA -0.005 4.344 4.350 -0.002 0.000 0.252 54 T C 0.945 175.643 174.700 -0.002 0.000 1.064 54 T CA 0.013 62.112 62.100 -0.001 0.000 1.110 54 T CB -0.068 68.801 68.868 0.001 0.000 0.921 54 T HN 0.589 nan 8.240 nan 0.000 0.480 55 N N 1.315 120.011 118.700 -0.008 0.000 2.721 55 N HA -0.166 4.573 4.740 -0.002 0.000 0.249 55 N C 0.942 176.446 175.510 -0.010 0.000 1.072 55 N CA 1.416 54.460 53.050 -0.011 0.000 0.710 55 N CB -1.598 36.884 38.487 -0.007 0.000 0.993 55 N HN 1.191 nan 8.380 nan 0.000 0.547 56 G N -3.054 105.740 108.800 -0.010 0.000 2.159 56 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.256 56 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.256 56 G C -0.117 174.796 174.900 0.022 0.000 0.977 56 G CA 0.335 45.433 45.100 -0.003 0.000 0.652 56 G HN 0.878 nan 8.290 nan 0.000 0.531 57 V N 1.815 121.742 119.914 0.020 0.000 2.656 57 V HA 0.790 4.909 4.120 -0.002 0.000 0.307 57 V C 0.445 176.555 176.094 0.026 0.000 1.051 57 V CA -0.408 61.910 62.300 0.029 0.000 0.893 57 V CB 1.858 33.695 31.823 0.024 0.000 0.999 57 V HN 0.736 nan 8.190 nan 0.000 0.426 58 I N 0.939 121.530 120.570 0.034 0.000 3.108 58 I HA 0.889 5.058 4.170 -0.002 0.000 0.312 58 I C 0.262 176.395 176.117 0.026 0.000 1.095 58 I CA -0.644 60.672 61.300 0.027 0.000 1.000 58 I CB 2.528 40.545 38.000 0.029 0.000 1.229 58 I HN 0.647 nan 8.210 nan 0.000 0.454 59 T N -1.106 113.461 114.554 0.021 0.000 2.881 59 T HA 0.300 4.649 4.350 -0.002 0.000 0.278 59 T C 0.761 175.476 174.700 0.024 0.000 0.982 59 T CA -0.486 61.626 62.100 0.019 0.000 0.989 59 T CB 1.772 70.648 68.868 0.014 0.000 1.058 59 T HN 0.896 nan 8.240 nan 0.000 0.529 60 K N 0.139 120.551 120.400 0.020 0.000 2.063 60 K HA -0.172 4.147 4.320 -0.002 0.000 0.208 60 K C 1.484 178.103 176.600 0.032 0.000 1.048 60 K CA 1.861 58.162 56.287 0.023 0.000 0.928 60 K CB -0.345 32.163 32.500 0.014 0.000 0.713 60 K HN 0.609 nan 8.250 nan 0.000 0.442 61 D N 0.743 121.158 120.400 0.025 0.000 2.123 61 D HA -0.158 4.480 4.640 -0.002 0.000 0.196 61 D C 1.720 178.041 176.300 0.036 0.000 0.992 61 D CA 1.291 55.307 54.000 0.027 0.000 0.833 61 D CB -0.092 40.717 40.800 0.016 0.000 0.954 61 D HN 0.382 nan 8.370 nan 0.000 0.455 62 E N 0.461 120.678 120.200 0.028 0.000 2.077 62 E HA -0.117 4.231 4.350 -0.002 0.000 0.193 62 E C 2.126 178.749 176.600 0.039 0.000 0.989 62 E CA 1.002 57.416 56.400 0.024 0.000 0.800 62 E CB -0.078 29.630 29.700 0.013 0.000 0.746 62 E HN 0.204 nan 8.360 nan 0.000 0.452 63 A N 1.463 124.315 122.820 0.053 0.000 1.908 63 A HA -0.271 4.048 4.320 -0.002 0.000 0.218 63 A C 1.921 179.590 177.584 0.141 0.000 1.181 63 A CA 1.684 53.769 52.037 0.080 0.000 0.627 63 A CB -0.463 18.577 19.000 0.067 0.000 0.818 63 A HN 0.185 nan 8.150 nan 0.000 0.445 64 E N -0.706 119.577 120.200 0.138 0.000 2.150 64 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 64 E C 2.058 178.787 176.600 0.216 0.000 0.985 64 E CA 1.183 57.715 56.400 0.221 0.000 0.814 64 E CB -0.089 29.700 29.700 0.148 0.000 0.752 64 E HN 0.684 nan 8.360 nan 0.000 0.466 65 K N 1.131 121.606 120.400 0.124 0.000 2.025 65 K HA -0.126 4.192 4.320 -0.002 0.000 0.207 65 K C 2.108 178.773 176.600 0.109 0.000 1.049 65 K CA 0.876 57.218 56.287 0.090 0.000 0.933 65 K CB -0.025 32.501 32.500 0.042 0.000 0.714 65 K HN 0.056 nan 8.250 nan 0.000 0.438 66 L N 0.290 121.565 121.223 0.086 0.000 2.079 66 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 66 L C 2.472 179.500 176.870 0.263 0.000 1.081 66 L CA 1.016 55.886 54.840 0.051 0.000 0.752 66 L CB -0.555 41.418 42.059 -0.143 0.000 0.896 66 L HN 0.222 nan 8.230 nan 0.000 0.433 67 F N 1.488 121.541 119.950 0.172 0.000 2.102 67 F HA -0.239 4.286 4.527 -0.003 0.000 0.298 67 F C 2.484 178.476 175.800 0.319 0.000 1.105 67 F CA 1.652 59.823 58.000 0.285 0.000 1.239 67 F CB -0.608 38.546 39.000 0.257 0.000 0.991 67 F HN 0.107 nan 8.300 nan 0.000 0.474 68 N N 0.590 119.430 118.700 0.233 0.000 2.069 68 N HA -0.214 4.525 4.740 -0.002 0.000 0.191 68 N C 1.853 177.437 175.510 0.123 0.000 1.031 68 N CA 1.841 54.998 53.050 0.180 0.000 0.852 68 N CB -0.399 38.160 38.487 0.121 0.000 1.018 68 N HN 0.518 nan 8.380 nan 0.000 0.423 69 Q N -0.277 119.594 119.800 0.118 0.000 2.084 69 Q HA -0.119 4.219 4.340 -0.002 0.000 0.202 69 Q C 1.183 177.237 176.000 0.089 0.000 0.978 69 Q CA 1.369 57.224 55.803 0.087 0.000 0.844 69 Q CB -0.056 28.725 28.738 0.073 0.000 0.898 69 Q HN 0.416 nan 8.270 nan 0.000 0.426 70 D N -0.108 120.384 120.400 0.152 0.000 2.144 70 D HA -0.103 4.535 4.640 -0.002 0.000 0.200 70 D C 1.992 178.374 176.300 0.137 0.000 0.978 70 D CA 0.799 54.880 54.000 0.134 0.000 0.833 70 D CB -0.106 40.820 40.800 0.209 0.000 0.961 70 D HN 0.038 nan 8.370 nan 0.000 0.470 71 V N 1.252 121.223 119.914 0.096 0.000 2.307 71 V HA -0.219 3.900 4.120 -0.002 0.000 0.245 71 V C 2.187 178.241 176.094 -0.067 0.000 1.045 71 V CA 1.736 63.979 62.300 -0.095 0.000 1.024 71 V CB -0.422 30.993 31.823 -0.680 0.000 0.651 71 V HN 0.099 nan 8.190 nan 0.000 0.449 72 D N 0.491 120.878 120.400 -0.021 0.000 2.104 72 D HA -0.183 4.456 4.640 -0.002 0.000 0.194 72 D C 2.157 178.448 176.300 -0.016 0.000 0.994 72 D CA 1.844 55.844 54.000 -0.001 0.000 0.830 72 D CB -0.171 40.648 40.800 0.031 0.000 0.959 72 D HN 0.365 nan 8.370 nan 0.000 0.452 73 A N 0.585 123.401 122.820 -0.007 0.000 1.908 73 A HA -0.015 4.303 4.320 -0.002 0.000 0.218 73 A C 2.413 179.971 177.584 -0.042 0.000 1.181 73 A CA 2.580 54.603 52.037 -0.024 0.000 0.627 73 A CB -1.006 17.981 19.000 -0.022 0.000 0.818 73 A HN 0.330 nan 8.150 nan 0.000 0.445 74 A N -0.560 122.243 122.820 -0.028 0.000 1.877 74 A HA -0.011 4.308 4.320 -0.002 0.000 0.216 74 A C 2.252 179.791 177.584 -0.075 0.000 1.186 74 A CA 1.872 53.893 52.037 -0.026 0.000 0.620 74 A CB -1.011 18.027 19.000 0.063 0.000 0.822 74 A HN 0.408 nan 8.150 nan 0.000 0.443 75 V N 0.137 119.995 119.914 -0.092 0.000 2.261 75 V HA -0.276 3.843 4.120 -0.002 0.000 0.246 75 V C 2.657 178.638 176.094 -0.188 0.000 1.047 75 V CA 2.356 64.550 62.300 -0.177 0.000 1.015 75 V CB -0.873 30.875 31.823 -0.125 0.000 0.642 75 V HN 0.695 nan 8.190 nan 0.000 0.446 76 R N 0.396 120.830 120.500 -0.110 0.000 2.103 76 R HA -0.170 4.168 4.340 -0.002 0.000 0.242 76 R C 2.322 178.567 176.300 -0.092 0.000 1.142 76 R CA 1.992 58.040 56.100 -0.087 0.000 0.960 76 R CB -0.822 29.448 30.300 -0.051 0.000 0.858 76 R HN 0.538 nan 8.270 nan 0.000 0.439 77 G N 0.850 109.597 108.800 -0.087 0.000 2.418 77 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.217 77 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.217 77 G C 1.476 176.320 174.900 -0.093 0.000 1.158 77 G CA 0.947 46.001 45.100 -0.077 0.000 0.771 77 G HN 0.300 nan 8.290 nan 0.000 0.545 78 I N 0.435 120.920 120.570 -0.141 0.000 2.179 78 I HA -0.142 4.026 4.170 -0.002 0.000 0.242 78 I C 2.631 178.651 176.117 -0.162 0.000 1.088 78 I CA 0.826 62.024 61.300 -0.170 0.000 1.357 78 I CB -0.167 37.646 38.000 -0.312 0.000 1.051 78 I HN 0.113 nan 8.210 nan 0.000 0.409 79 L N -0.059 121.044 121.223 -0.200 0.000 2.275 79 L HA -0.146 4.192 4.340 -0.002 0.000 0.215 79 L C 2.353 179.184 176.870 -0.065 0.000 1.119 79 L CA 1.097 55.859 54.840 -0.131 0.000 0.790 79 L CB -0.478 41.503 42.059 -0.131 0.000 0.919 79 L HN 0.186 nan 8.230 nan 0.000 0.443 80 R N -0.798 119.665 120.500 -0.062 0.000 2.300 80 R HA 0.051 4.390 4.340 -0.002 0.000 0.199 80 R C 0.949 177.232 176.300 -0.028 0.000 0.920 80 R CA -0.147 55.930 56.100 -0.038 0.000 1.046 80 R CB 0.048 30.326 30.300 -0.036 0.000 0.984 80 R HN 0.320 nan 8.270 nan 0.000 0.493 84 L N 1.864 123.102 121.223 0.025 0.000 2.162 84 L HA 0.094 4.432 4.340 -0.002 0.000 0.205 84 L C 2.438 179.351 176.870 0.072 0.000 1.086 84 L CA 1.022 55.886 54.840 0.040 0.000 0.778 84 L CB -0.238 41.828 42.059 0.013 0.000 0.928 84 L HN 0.154 nan 8.230 nan 0.000 0.446 85 K N 0.779 121.206 120.400 0.045 0.000 2.020 85 K HA -0.176 4.143 4.320 -0.002 0.000 0.212 85 K C -0.482 176.188 176.600 0.117 0.000 1.050 85 K CA 1.817 58.145 56.287 0.069 0.000 0.929 85 K CB -0.857 31.661 32.500 0.030 0.000 0.714 85 K HN 0.163 nan 8.250 nan 0.000 0.443 86 P HA -0.133 nan 4.420 nan 0.000 0.216 86 P C 1.543 178.896 177.300 0.087 0.000 1.150 86 P CA 1.141 64.284 63.100 0.072 0.000 0.837 86 P CB -0.045 31.681 31.700 0.044 0.000 0.786 87 V N -0.842 119.130 119.914 0.097 0.000 2.307 87 V HA -0.249 3.870 4.120 -0.002 0.000 0.245 87 V C 2.618 178.801 176.094 0.148 0.000 1.045 87 V CA 1.736 64.098 62.300 0.104 0.000 1.024 87 V CB -1.599 30.276 31.823 0.086 0.000 0.651 87 V HN -0.031 nan 8.190 nan 0.000 0.449 88 Y N 1.511 121.844 120.300 0.056 0.000 2.128 88 Y HA -0.281 4.267 4.550 -0.003 0.000 0.284 88 Y C 2.406 178.340 175.900 0.056 0.000 1.154 88 Y CA 2.184 60.321 58.100 0.061 0.000 1.149 88 Y CB -0.320 38.165 38.460 0.042 0.000 0.976 88 Y HN 0.301 nan 8.280 nan 0.000 0.505 89 D N -0.800 119.717 120.400 0.196 0.000 2.218 89 D HA -0.162 4.476 4.640 -0.002 0.000 0.204 89 D C 2.370 178.688 176.300 0.029 0.000 0.976 89 D CA 1.563 55.625 54.000 0.103 0.000 0.853 89 D CB -0.428 40.445 40.800 0.121 0.000 0.939 89 D HN 0.494 nan 8.370 nan 0.000 0.481 90 S N -0.633 115.093 115.700 0.043 0.000 2.489 90 S HA 0.010 4.479 4.470 -0.002 0.000 0.228 90 S C 0.999 175.632 174.600 0.055 0.000 0.995 90 S CA -0.075 58.152 58.200 0.046 0.000 0.934 90 S CB -0.122 63.111 63.200 0.055 0.000 0.771 90 S HN 0.086 nan 8.310 nan 0.000 0.522 91 L N 2.904 124.133 121.223 0.011 0.000 2.399 91 L HA 0.394 4.732 4.340 -0.002 0.000 0.265 91 L C 0.544 177.367 176.870 -0.079 0.000 1.089 91 L CA -0.988 53.858 54.840 0.011 0.000 0.802 91 L CB 0.578 42.626 42.059 -0.018 0.000 1.180 91 L HN 0.363 nan 8.230 nan 0.000 0.454 92 D N 1.091 121.449 120.400 -0.070 0.000 2.371 92 D HA 0.065 4.704 4.640 -0.002 0.000 0.242 92 D C 0.771 176.969 176.300 -0.171 0.000 1.218 92 D CA -0.114 53.822 54.000 -0.107 0.000 0.945 92 D CB 1.420 42.153 40.800 -0.112 0.000 1.137 92 D HN 0.579 nan 8.370 nan 0.000 0.464 93 A N 0.818 123.556 122.820 -0.136 0.000 1.933 93 A HA -0.107 4.211 4.320 -0.002 0.000 0.218 93 A C 2.361 179.849 177.584 -0.160 0.000 1.175 93 A CA 1.424 53.392 52.037 -0.116 0.000 0.628 93 A CB -0.823 18.161 19.000 -0.027 0.000 0.814 93 A HN 0.446 nan 8.150 nan 0.000 0.444 94 V N -0.096 119.653 119.914 -0.274 0.000 2.307 94 V HA -0.235 3.884 4.120 -0.002 0.000 0.245 94 V C 2.595 178.349 176.094 -0.567 0.000 1.045 94 V CA 2.158 64.115 62.300 -0.572 0.000 1.024 94 V CB -0.784 30.556 31.823 -0.805 0.000 0.651 94 V HN 0.526 nan 8.190 nan 0.000 0.449 95 R N -0.350 119.890 120.500 -0.434 0.000 2.115 95 R HA -0.064 4.275 4.340 -0.002 0.000 0.230 95 R C 2.514 178.673 176.300 -0.235 0.000 1.111 95 R CA 0.971 56.852 56.100 -0.365 0.000 0.976 95 R CB -0.314 29.860 30.300 -0.209 0.000 0.870 95 R HN 0.469 nan 8.270 nan 0.000 0.445 96 R N 0.544 120.905 120.500 -0.232 0.000 2.091 96 R HA -0.139 4.200 4.340 -0.002 0.000 0.238 96 R C 2.356 178.634 176.300 -0.037 0.000 1.136 96 R CA 1.621 57.582 56.100 -0.232 0.000 0.959 96 R CB -0.418 29.588 30.300 -0.489 0.000 0.856 96 R HN 0.207 nan 8.270 nan 0.000 0.437 97 A N 1.092 123.856 122.820 -0.094 0.000 1.908 97 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 97 A C 2.369 179.876 177.584 -0.127 0.000 1.181 97 A CA 1.778 53.796 52.037 -0.032 0.000 0.627 97 A CB -0.699 18.368 19.000 0.112 0.000 0.818 97 A HN 0.431 nan 8.150 nan 0.000 0.445 98 A N -0.685 121.920 122.820 -0.359 0.000 1.908 98 A HA -0.066 4.253 4.320 -0.002 0.000 0.218 98 A C 2.137 179.543 177.584 -0.296 0.000 1.181 98 A CA 1.778 53.462 52.037 -0.587 0.000 0.627 98 A CB -0.595 17.502 19.000 -1.504 0.000 0.818 98 A HN 0.617 nan 8.150 nan 0.000 0.445 99 L N -0.133 121.075 121.223 -0.025 0.000 2.056 99 L HA -0.076 4.263 4.340 -0.002 0.000 0.207 99 L C 2.232 179.180 176.870 0.130 0.000 1.078 99 L CA 1.594 56.593 54.840 0.264 0.000 0.749 99 L CB -0.381 41.901 42.059 0.371 0.000 0.901 99 L HN 0.444 nan 8.230 nan 0.000 0.433 100 I N -0.495 120.144 120.570 0.114 0.000 2.226 100 I HA -0.303 3.865 4.170 -0.002 0.000 0.245 100 I C 2.382 178.541 176.117 0.071 0.000 1.100 100 I CA 1.301 62.647 61.300 0.078 0.000 1.374 100 I CB -0.629 37.405 38.000 0.057 0.000 1.057 100 I HN 0.422 nan 8.210 nan 0.000 0.413 101 N N 1.411 120.130 118.700 0.032 0.000 2.036 101 N HA -0.215 4.523 4.740 -0.002 0.000 0.195 101 N C 1.967 177.544 175.510 0.111 0.000 1.037 101 N CA 1.882 54.966 53.050 0.056 0.000 0.855 101 N CB -0.129 38.382 38.487 0.040 0.000 1.033 101 N HN 0.282 nan 8.380 nan 0.000 0.423 102 M N 0.033 119.650 119.600 0.028 0.000 2.080 102 M HA -0.151 4.328 4.480 -0.002 0.000 0.260 102 M C 2.266 178.509 176.300 -0.094 0.000 1.068 102 M CA 1.207 56.423 55.300 -0.139 0.000 1.109 102 M CB -0.299 32.102 32.600 -0.333 0.000 1.342 102 M HN -0.038 nan 8.290 nan 0.000 0.405 103 V N -0.138 119.761 119.914 -0.025 0.000 2.343 103 V HA -0.269 3.850 4.120 -0.002 0.000 0.247 103 V C 2.120 178.243 176.094 0.049 0.000 1.051 103 V CA 1.825 64.118 62.300 -0.012 0.000 1.036 103 V CB -0.786 31.032 31.823 -0.009 0.000 0.654 103 V HN 0.350 nan 8.190 nan 0.000 0.451 104 F N 0.608 120.542 119.950 -0.026 0.000 2.126 104 F HA -0.247 4.280 4.527 0.000 0.000 0.299 104 F C 2.585 178.404 175.800 0.033 0.000 1.096 104 F CA 2.418 60.426 58.000 0.013 0.000 1.255 104 F CB -0.191 38.834 39.000 0.042 0.000 0.997 104 F HN 0.132 nan 8.300 nan 0.000 0.479 105 Q N -0.487 119.498 119.800 0.307 0.000 2.049 105 Q HA -0.134 4.205 4.340 -0.002 0.000 0.198 105 Q C 1.749 177.809 176.000 0.101 0.000 0.971 105 Q CA 1.730 57.678 55.803 0.241 0.000 0.833 105 Q CB 0.012 28.913 28.738 0.272 0.000 0.896 105 Q HN 0.480 nan 8.270 nan 0.000 0.434 106 M N -0.980 118.631 119.600 0.019 0.000 2.308 106 M HA 0.292 4.771 4.480 -0.002 0.000 0.269 106 M C 0.193 176.481 176.300 -0.020 0.000 1.040 106 M CA 0.381 55.682 55.300 0.001 0.000 1.024 106 M CB 2.001 34.577 32.600 -0.041 0.000 1.465 106 M HN 0.258 nan 8.290 nan 0.000 0.517 107 G N 1.505 110.278 108.800 -0.045 0.000 2.692 107 G HA2 -0.184 3.774 3.960 -0.002 0.000 0.686 107 G HA3 -0.184 3.774 3.960 -0.002 0.000 0.686 107 G C 0.077 174.950 174.900 -0.045 0.000 1.243 107 G CA -0.066 45.003 45.100 -0.052 0.000 0.782 107 G HN 0.449 nan 8.290 nan 0.000 0.625 108 E N -0.271 119.902 120.200 -0.044 0.000 2.049 108 E HA -0.195 4.154 4.350 -0.002 0.000 0.198 108 E C 2.401 178.991 176.600 -0.017 0.000 1.007 108 E CA 2.366 58.745 56.400 -0.036 0.000 0.809 108 E CB -0.331 29.346 29.700 -0.039 0.000 0.749 108 E HN 0.631 nan 8.360 nan 0.000 0.450 109 T N 0.088 114.636 114.554 -0.009 0.000 2.720 109 T HA -0.131 4.218 4.350 -0.002 0.000 0.268 109 T C 1.721 176.443 174.700 0.037 0.000 1.037 109 T CA 1.330 63.436 62.100 0.009 0.000 1.144 109 T CB -0.731 68.139 68.868 0.003 0.000 0.864 109 T HN 0.460 nan 8.240 nan 0.000 0.444 110 G N 1.094 109.918 108.800 0.040 0.000 2.459 110 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.217 110 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.217 110 G C 1.701 176.697 174.900 0.161 0.000 1.183 110 G CA 1.029 46.187 45.100 0.096 0.000 0.776 110 G HN 0.453 nan 8.290 nan 0.000 0.552 111 V N 1.567 121.492 119.914 0.018 0.000 2.427 111 V HA -0.065 4.054 4.120 -0.002 0.000 0.248 111 V C 3.287 179.420 176.094 0.066 0.000 1.051 111 V CA 1.759 64.007 62.300 -0.087 0.000 1.048 111 V CB -0.819 30.880 31.823 -0.206 0.000 0.666 111 V HN 0.467 nan 8.190 nan 0.000 0.456 112 A N 0.740 123.594 122.820 0.057 0.000 2.070 112 A HA -0.071 4.247 4.320 -0.002 0.000 0.220 112 A C 2.303 179.948 177.584 0.101 0.000 1.159 112 A CA 1.661 53.734 52.037 0.061 0.000 0.656 112 A CB -0.917 18.101 19.000 0.031 0.000 0.800 112 A HN 0.551 nan 8.150 nan 0.000 0.453 113 G N -1.760 107.130 108.800 0.150 0.000 2.534 113 G HA2 0.029 3.987 3.960 -0.002 0.000 0.217 113 G HA3 0.029 3.987 3.960 -0.002 0.000 0.217 113 G C 0.481 175.445 174.900 0.106 0.000 1.128 113 G CA 0.060 45.227 45.100 0.111 0.000 0.784 113 G HN 0.387 nan 8.290 nan 0.000 0.542 114 F N 2.538 122.471 119.950 -0.029 0.000 2.727 114 F HA 0.187 4.713 4.527 -0.002 0.000 0.349 114 F C 2.071 177.853 175.800 -0.030 0.000 1.172 114 F CA -0.183 57.800 58.000 -0.028 0.000 1.355 114 F CB -0.654 38.314 39.000 -0.053 0.000 1.546 114 F HN -0.057 nan 8.300 nan 0.000 0.596 115 T N -0.704 113.897 114.554 0.079 0.000 2.653 115 T HA -0.265 4.083 4.350 -0.002 0.000 0.268 115 T C 2.032 176.750 174.700 0.030 0.000 1.035 115 T CA 1.834 63.959 62.100 0.042 0.000 1.154 115 T CB -0.085 68.790 68.868 0.012 0.000 0.862 115 T HN 0.362 nan 8.240 nan 0.000 0.441 116 N N 0.864 119.574 118.700 0.017 0.000 2.142 116 N HA -0.000 4.738 4.740 -0.002 0.000 0.186 116 N C 2.240 177.761 175.510 0.019 0.000 1.023 116 N CA 0.959 54.014 53.050 0.007 0.000 0.852 116 N CB -0.524 37.959 38.487 -0.008 0.000 0.998 116 N HN 0.272 nan 8.380 nan 0.000 0.424 117 S N 1.407 117.143 115.700 0.061 0.000 2.368 117 S HA 0.035 4.503 4.470 -0.002 0.000 0.225 117 S C 2.162 176.756 174.600 -0.011 0.000 1.030 117 S CA 0.590 58.823 58.200 0.054 0.000 0.999 117 S CB -0.239 63.058 63.200 0.162 0.000 0.844 117 S HN 0.229 nan 8.310 nan 0.000 0.459 118 L N 0.977 122.208 121.223 0.013 0.000 2.046 118 L HA -0.125 4.213 4.340 -0.002 0.000 0.208 118 L C 2.746 179.603 176.870 -0.022 0.000 1.077 118 L CA 1.355 56.186 54.840 -0.016 0.000 0.747 118 L CB -0.441 41.629 42.059 0.018 0.000 0.896 118 L HN 0.264 nan 8.230 nan 0.000 0.432 119 R N 0.304 120.794 120.500 -0.016 0.000 2.081 119 R HA -0.161 4.178 4.340 -0.002 0.000 0.235 119 R C 2.334 178.598 176.300 -0.060 0.000 1.131 119 R CA 1.492 57.573 56.100 -0.031 0.000 0.960 119 R CB -0.143 30.142 30.300 -0.025 0.000 0.856 119 R HN 0.283 nan 8.270 nan 0.000 0.436 120 M N 0.441 120.005 119.600 -0.061 0.000 2.159 120 M HA -0.160 4.319 4.480 -0.002 0.000 0.263 120 M C 2.183 178.396 176.300 -0.145 0.000 1.063 120 M CA 1.452 56.696 55.300 -0.095 0.000 1.110 120 M CB -0.153 32.411 32.600 -0.061 0.000 1.374 120 M HN 0.192 nan 8.290 nan 0.000 0.411 121 L N -0.383 120.785 121.223 -0.091 0.000 2.056 121 L HA -0.217 4.121 4.340 -0.002 0.000 0.207 121 L C 2.644 179.464 176.870 -0.083 0.000 1.078 121 L CA 1.255 56.077 54.840 -0.030 0.000 0.749 121 L CB -0.624 41.428 42.059 -0.012 0.000 0.901 121 L HN 0.291 nan 8.230 nan 0.000 0.433 122 Q N 0.262 120.024 119.800 -0.063 0.000 2.181 122 Q HA -0.245 4.094 4.340 -0.002 0.000 0.205 122 Q C 2.047 177.972 176.000 -0.125 0.000 0.980 122 Q CA 1.610 57.381 55.803 -0.053 0.000 0.862 122 Q CB -0.010 28.710 28.738 -0.030 0.000 0.905 122 Q HN 0.472 nan 8.270 nan 0.000 0.429 123 Q N -0.214 119.476 119.800 -0.183 0.000 2.451 123 Q HA 0.035 4.373 4.340 -0.002 0.000 0.206 123 Q C -0.377 175.388 176.000 -0.393 0.000 0.947 123 Q CA 0.345 56.015 55.803 -0.222 0.000 0.937 123 Q CB 0.373 29.004 28.738 -0.178 0.000 1.025 123 Q HN 0.246 nan 8.270 nan 0.000 0.511 124 K N 0.445 120.440 120.400 -0.674 0.000 3.117 124 K HA -0.200 4.119 4.320 -0.002 0.000 0.269 124 K C -0.750 175.065 176.600 -1.308 0.000 1.098 124 K CA 0.499 55.908 56.287 -1.463 0.000 0.785 124 K CB -1.251 30.706 32.500 -0.905 0.000 1.242 124 K HN 0.260 nan 8.250 nan 0.000 0.491 125 R N 0.272 120.315 120.500 -0.761 0.000 3.171 125 R HA 0.089 4.427 4.340 -0.002 0.000 0.241 125 R C 0.670 176.835 176.300 -0.224 0.000 1.421 125 R CA -0.294 55.563 56.100 -0.405 0.000 1.444 125 R CB -0.154 30.016 30.300 -0.217 0.000 1.247 125 R HN 0.299 nan 8.270 nan 0.000 0.636 126 W N 0.669 121.972 121.300 0.006 0.000 2.355 126 W HA -0.164 4.497 4.660 0.001 0.000 0.309 126 W C 1.263 177.797 176.519 0.025 0.000 1.206 126 W CA 0.362 57.720 57.345 0.021 0.000 1.284 126 W CB 0.012 29.492 29.460 0.033 0.000 1.145 126 W HN 0.374 nan 8.180 nan 0.000 0.502 127 D N 0.288 120.826 120.400 0.230 0.000 2.117 127 D HA -0.161 4.478 4.640 -0.002 0.000 0.197 127 D C 1.814 178.169 176.300 0.090 0.000 0.987 127 D CA 1.508 55.592 54.000 0.140 0.000 0.829 127 D CB -0.486 40.371 40.800 0.095 0.000 0.961 127 D HN 0.258 nan 8.370 nan 0.000 0.460 128 E N 0.395 120.627 120.200 0.053 0.000 2.077 128 E HA -0.135 4.213 4.350 -0.002 0.000 0.193 128 E C 2.101 178.722 176.600 0.035 0.000 0.989 128 E CA 0.984 57.398 56.400 0.023 0.000 0.800 128 E CB -0.091 29.601 29.700 -0.013 0.000 0.746 128 E HN 0.217 nan 8.360 nan 0.000 0.452 129 A N 1.642 124.494 122.820 0.053 0.000 1.877 129 A HA -0.155 4.163 4.320 -0.002 0.000 0.216 129 A C 2.429 180.067 177.584 0.091 0.000 1.186 129 A CA 1.793 53.865 52.037 0.057 0.000 0.620 129 A CB -0.740 18.305 19.000 0.075 0.000 0.822 129 A HN 0.299 nan 8.150 nan 0.000 0.443 130 A N -0.615 122.285 122.820 0.133 0.000 1.908 130 A HA -0.039 4.279 4.320 -0.002 0.000 0.218 130 A C 2.246 179.880 177.584 0.083 0.000 1.181 130 A CA 1.917 54.040 52.037 0.144 0.000 0.627 130 A CB -0.989 18.102 19.000 0.152 0.000 0.818 130 A HN 0.419 nan 8.150 nan 0.000 0.445 131 V N 1.005 120.948 119.914 0.049 0.000 2.343 131 V HA -0.262 3.856 4.120 -0.002 0.000 0.247 131 V C 2.482 178.577 176.094 0.001 0.000 1.051 131 V CA 2.133 64.435 62.300 0.003 0.000 1.036 131 V CB -0.928 30.896 31.823 0.001 0.000 0.654 131 V HN 0.742 nan 8.190 nan 0.000 0.451 132 N N 0.139 118.859 118.700 0.034 0.000 2.142 132 N HA -0.122 4.617 4.740 -0.002 0.000 0.186 132 N C 1.906 177.483 175.510 0.112 0.000 1.023 132 N CA 1.292 54.371 53.050 0.047 0.000 0.852 132 N CB -0.045 38.470 38.487 0.047 0.000 0.998 132 N HN 0.416 nan 8.380 nan 0.000 0.424 133 L N 0.835 122.167 121.223 0.181 0.000 2.127 133 L HA -0.122 4.217 4.340 -0.002 0.000 0.211 133 L C 2.434 179.526 176.870 0.370 0.000 1.089 133 L CA 1.158 56.226 54.840 0.380 0.000 0.757 133 L CB -0.327 41.981 42.059 0.415 0.000 0.899 133 L HN 0.181 nan 8.230 nan 0.000 0.434 134 A N -0.613 122.245 122.820 0.063 0.000 2.168 134 A HA -0.082 4.237 4.320 -0.002 0.000 0.215 134 A C 1.283 178.735 177.584 -0.220 0.000 1.152 134 A CA 0.627 52.468 52.037 -0.325 0.000 0.716 134 A CB -0.232 18.327 19.000 -0.735 0.000 0.794 134 A HN 0.256 nan 8.150 nan 0.000 0.465 135 K N 1.804 122.184 120.400 -0.033 0.000 2.502 135 K HA 0.245 4.563 4.320 -0.002 0.000 0.244 135 K C -0.617 176.017 176.600 0.057 0.000 1.249 135 K CA 0.206 56.488 56.287 -0.009 0.000 1.193 135 K CB -0.134 32.353 32.500 -0.022 0.000 1.674 135 K HN 0.493 nan 8.250 nan 0.000 0.302 136 S N -1.212 114.576 115.700 0.146 0.000 2.547 136 S HA 0.276 4.745 4.470 -0.002 0.000 0.270 136 S C 0.523 175.276 174.600 0.255 0.000 1.150 136 S CA -1.159 57.164 58.200 0.205 0.000 0.850 136 S CB 2.005 65.470 63.200 0.443 0.000 1.118 136 S HN 0.464 nan 8.310 nan 0.000 0.461 137 R N -0.056 120.574 120.500 0.216 0.000 2.091 137 R HA -0.139 4.200 4.340 -0.002 0.000 0.238 137 R C 1.875 178.355 176.300 0.302 0.000 1.136 137 R CA 2.208 58.434 56.100 0.210 0.000 0.959 137 R CB -0.506 29.895 30.300 0.168 0.000 0.856 137 R HN 0.798 nan 8.270 nan 0.000 0.437 138 W N 0.687 122.119 121.300 0.221 0.000 2.301 138 W HA -0.337 4.322 4.660 -0.002 0.000 0.325 138 W C 1.936 178.582 176.519 0.212 0.000 1.250 138 W CA 2.105 59.593 57.345 0.238 0.000 1.261 138 W CB -1.125 28.546 29.460 0.353 0.000 1.157 138 W HN 0.224 nan 8.180 nan 0.000 0.473 139 Y N 1.647 121.905 120.300 -0.069 0.000 2.145 139 Y HA -0.265 4.283 4.550 -0.003 0.000 0.286 139 Y C 2.491 178.293 175.900 -0.164 0.000 1.145 139 Y CA 2.678 60.584 58.100 -0.324 0.000 1.148 139 Y CB -0.983 37.386 38.460 -0.152 0.000 0.981 139 Y HN -0.011 nan 8.280 nan 0.000 0.507 140 N N -0.232 118.535 118.700 0.112 0.000 2.166 140 N HA -0.171 4.567 4.740 -0.002 0.000 0.186 140 N C 1.580 177.050 175.510 -0.066 0.000 1.019 140 N CA 1.454 54.524 53.050 0.033 0.000 0.856 140 N CB -0.130 38.422 38.487 0.108 0.000 0.993 140 N HN 0.523 nan 8.380 nan 0.000 0.426 141 Q N -0.165 119.617 119.800 -0.029 0.000 2.137 141 Q HA 0.002 4.340 4.340 -0.002 0.000 0.198 141 Q C 0.771 176.721 176.000 -0.085 0.000 0.960 141 Q CA 0.933 56.720 55.803 -0.028 0.000 0.847 141 Q CB -0.132 28.631 28.738 0.041 0.000 0.915 141 Q HN 0.409 nan 8.270 nan 0.000 0.448 142 T N -1.721 112.736 114.554 -0.162 0.000 3.466 142 T HA 0.291 4.640 4.350 -0.002 0.000 0.297 142 T C -2.272 172.183 174.700 -0.408 0.000 1.640 142 T CA -1.571 60.406 62.100 -0.204 0.000 1.631 142 T CB 1.339 70.157 68.868 -0.084 0.000 0.928 142 T HN -0.092 nan 8.240 nan 0.000 0.688 143 P HA -0.047 nan 4.420 nan 0.000 0.217 143 P C 1.110 178.100 177.300 -0.517 0.000 1.151 143 P CA 0.933 63.569 63.100 -0.773 0.000 0.828 143 P CB 0.260 31.549 31.700 -0.685 0.000 0.788 144 N N -0.139 118.378 118.700 -0.306 0.000 2.142 144 N HA -0.114 4.625 4.740 -0.002 0.000 0.186 144 N C 2.013 177.414 175.510 -0.181 0.000 1.023 144 N CA 0.847 53.774 53.050 -0.206 0.000 0.852 144 N CB -0.793 37.608 38.487 -0.142 0.000 0.998 144 N HN 0.115 nan 8.380 nan 0.000 0.424 145 R N 0.891 121.296 120.500 -0.159 0.000 2.075 145 R HA 0.032 4.371 4.340 -0.002 0.000 0.232 145 R C 1.878 178.125 176.300 -0.088 0.000 1.126 145 R CA 1.236 57.297 56.100 -0.066 0.000 0.963 145 R CB -0.270 30.046 30.300 0.027 0.000 0.858 145 R HN 0.174 nan 8.270 nan 0.000 0.435 146 A N 1.497 124.106 122.820 -0.351 0.000 1.908 146 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 146 A C 2.072 179.537 177.584 -0.197 0.000 1.181 146 A CA 1.653 53.304 52.037 -0.643 0.000 0.627 146 A CB -0.359 17.885 19.000 -1.260 0.000 0.818 146 A HN 0.335 nan 8.150 nan 0.000 0.445 147 K N -0.700 119.614 120.400 -0.143 0.000 2.063 147 K HA -0.150 4.168 4.320 -0.002 0.000 0.208 147 K C 2.347 178.952 176.600 0.008 0.000 1.048 147 K CA 1.549 57.840 56.287 0.007 0.000 0.928 147 K CB -0.203 32.281 32.500 -0.027 0.000 0.713 147 K HN 0.416 nan 8.250 nan 0.000 0.442 148 R N 0.370 120.836 120.500 -0.056 0.000 2.073 148 R HA -0.103 4.236 4.340 -0.002 0.000 0.234 148 R C 2.336 178.698 176.300 0.104 0.000 1.134 148 R CA 1.347 57.381 56.100 -0.110 0.000 0.952 148 R CB -0.456 29.614 30.300 -0.383 0.000 0.850 148 R HN 0.023 nan 8.270 nan 0.000 0.433 149 V N 1.367 121.411 119.914 0.217 0.000 2.358 149 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 149 V C 2.264 178.516 176.094 0.264 0.000 1.047 149 V CA 1.634 64.104 62.300 0.283 0.000 1.035 149 V CB -0.367 31.746 31.823 0.484 0.000 0.658 149 V HN 0.268 nan 8.190 nan 0.000 0.452 150 I N -0.069 120.713 120.570 0.353 0.000 2.226 150 I HA -0.233 3.935 4.170 -0.002 0.000 0.245 150 I C 2.549 178.811 176.117 0.241 0.000 1.100 150 I CA 1.773 63.308 61.300 0.391 0.000 1.374 150 I CB -0.626 37.560 38.000 0.311 0.000 1.057 150 I HN 0.292 nan 8.210 nan 0.000 0.413 151 T N 0.127 114.762 114.554 0.135 0.000 2.759 151 T HA -0.173 4.175 4.350 -0.002 0.000 0.269 151 T C 1.883 176.589 174.700 0.011 0.000 1.042 151 T CA 2.044 64.184 62.100 0.066 0.000 1.140 151 T CB -0.327 68.560 68.868 0.031 0.000 0.864 151 T HN 0.403 nan 8.240 nan 0.000 0.455 152 T N 1.570 116.115 114.554 -0.015 0.000 2.746 152 T HA -0.033 4.316 4.350 -0.002 0.000 0.267 152 T C 1.565 176.099 174.700 -0.276 0.000 1.039 152 T CA 1.006 62.991 62.100 -0.192 0.000 1.142 152 T CB -0.478 68.251 68.868 -0.231 0.000 0.866 152 T HN 0.277 nan 8.240 nan 0.000 0.444 153 F N 1.283 121.171 119.950 -0.104 0.000 2.186 153 F HA 0.090 4.616 4.527 -0.001 0.000 0.299 153 F C 2.569 178.235 175.800 -0.223 0.000 1.090 153 F CA 0.602 58.510 58.000 -0.153 0.000 1.307 153 F CB -0.416 38.604 39.000 0.033 0.000 1.019 153 F HN -0.013 nan 8.300 nan 0.000 0.489 154 R N 0.000 120.567 120.500 0.111 0.000 2.075 154 R HA -0.141 4.198 4.340 -0.002 0.000 0.232 154 R C 2.097 178.327 176.300 -0.117 0.000 1.126 154 R CA 2.066 58.213 56.100 0.078 0.000 0.963 154 R CB -0.367 30.000 30.300 0.112 0.000 0.858 154 R HN 0.407 nan 8.270 nan 0.000 0.435 155 T N -4.476 109.973 114.554 -0.175 0.000 3.015 155 T HA 0.193 4.542 4.350 -0.002 0.000 0.250 155 T C 1.259 175.765 174.700 -0.323 0.000 1.057 155 T CA 0.505 62.486 62.100 -0.199 0.000 1.066 155 T CB 0.576 69.377 68.868 -0.112 0.000 0.959 155 T HN 0.380 nan 8.240 nan 0.000 0.488 156 G N 2.025 110.567 108.800 -0.431 0.000 2.198 156 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.260 156 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.260 156 G C 0.209 174.858 174.900 -0.419 0.000 1.025 156 G CA 0.816 45.627 45.100 -0.482 0.000 0.769 156 G HN 1.264 nan 8.290 nan 0.000 0.507 157 T N -4.638 109.695 114.554 -0.369 0.000 2.907 157 T HA 0.586 4.935 4.350 -0.002 0.000 0.290 157 T C 0.412 174.911 174.700 -0.335 0.000 1.066 157 T CA -0.618 61.301 62.100 -0.302 0.000 1.012 157 T CB 1.354 70.158 68.868 -0.106 0.000 1.184 157 T HN 0.299 nan 8.240 nan 0.000 0.522 158 W N 0.344 121.643 121.300 -0.001 0.000 3.400 158 W HA 0.251 4.909 4.660 -0.005 0.000 0.347 158 W C 0.810 177.387 176.519 0.097 0.000 1.218 158 W CA -0.601 56.780 57.345 0.060 0.000 1.837 158 W CB -0.031 29.447 29.460 0.030 0.000 1.067 158 W HN 0.742 nan 8.180 nan 0.000 0.701 159 D N 0.920 121.441 120.400 0.202 0.000 2.158 159 D HA -0.219 4.419 4.640 -0.002 0.000 0.197 159 D C 2.233 178.595 176.300 0.103 0.000 0.995 159 D CA 1.730 55.806 54.000 0.127 0.000 0.846 159 D CB -0.449 40.384 40.800 0.055 0.000 0.941 159 D HN 0.184 nan 8.370 nan 0.000 0.456 160 A N -0.889 121.988 122.820 0.095 0.000 2.168 160 A HA -0.110 4.209 4.320 -0.002 0.000 0.215 160 A C 1.175 178.614 177.584 -0.242 0.000 1.152 160 A CA 0.763 52.749 52.037 -0.085 0.000 0.716 160 A CB -0.447 18.456 19.000 -0.162 0.000 0.794 160 A HN 0.297 nan 8.150 nan 0.000 0.465 161 Y N -0.412 119.958 120.300 0.117 0.000 2.445 161 Y HA 0.224 4.772 4.550 -0.003 0.000 0.247 161 Y C 0.539 176.462 175.900 0.039 0.000 1.129 161 Y CA -0.303 57.848 58.100 0.085 0.000 1.251 161 Y CB 0.490 39.023 38.460 0.121 0.000 1.176 161 Y HN 0.013 nan 8.280 nan 0.000 0.522 162 K N 1.562 122.058 120.400 0.159 0.000 2.249 162 K HA 0.121 4.440 4.320 -0.002 0.000 0.280 162 K C -0.132 176.494 176.600 0.044 0.000 1.033 162 K CA 0.101 56.442 56.287 0.089 0.000 0.946 162 K CB 0.666 33.220 32.500 0.089 0.000 1.005 162 K HN 0.213 nan 8.250 nan 0.000 0.469 163 N N -0.192 118.525 118.700 0.027 0.000 2.994 163 N HA -0.157 4.581 4.740 -0.002 0.000 0.221 163 N C -0.894 174.619 175.510 0.006 0.000 0.900 163 N CA 0.871 53.927 53.050 0.010 0.000 1.008 163 N CB -1.232 37.258 38.487 0.005 0.000 1.053 163 N HN 0.288 nan 8.380 nan 0.000 0.580 164 L N 0.000 121.234 121.223 0.018 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.850 54.840 0.016 0.000 0.813 164 L CB 0.000 42.072 42.059 0.021 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502