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 245l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEALRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS 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 0.000 175.766 176.300 -0.890 0.000 1.140 1 M CA 0.000 54.836 55.300 -0.773 0.000 0.988 1 M CB 0.000 31.885 32.600 -1.191 0.000 1.302 2 N N 1.909 120.111 118.700 -0.831 0.000 3.039 2 N HA 0.474 5.213 4.740 -0.001 0.000 0.257 2 N C -0.117 175.147 175.510 -0.411 0.000 1.497 2 N CA -0.674 52.097 53.050 -0.464 0.000 0.861 2 N CB 0.256 38.682 38.487 -0.101 0.000 1.479 2 N HN 0.589 nan 8.380 nan 0.000 0.547 3 I N -0.282 120.211 120.570 -0.128 0.000 2.194 3 I HA -0.064 4.105 4.170 -0.001 0.000 0.246 3 I C 1.178 177.128 176.117 -0.278 0.000 1.093 3 I CA 1.516 62.701 61.300 -0.192 0.000 1.355 3 I CB -0.557 37.304 38.000 -0.232 0.000 1.046 3 I HN 0.607 nan 8.210 nan 0.000 0.413 4 F N 0.832 120.702 119.950 -0.134 0.000 2.113 4 F HA -0.142 4.385 4.527 -0.001 0.000 0.297 4 F C 2.512 178.354 175.800 0.070 0.000 1.103 4 F CA 1.743 59.724 58.000 -0.031 0.000 1.248 4 F CB -0.711 38.239 39.000 -0.084 0.000 0.999 4 F HN 0.108 nan 8.300 nan 0.000 0.475 5 E N 0.161 120.415 120.200 0.090 0.000 2.106 5 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 5 E C 2.393 178.913 176.600 -0.134 0.000 0.984 5 E CA 0.933 57.309 56.400 -0.041 0.000 0.806 5 E CB -0.338 29.263 29.700 -0.164 0.000 0.750 5 E HN 0.381 nan 8.360 nan 0.000 0.458 6 A N 1.328 123.969 122.820 -0.299 0.000 1.858 6 A HA -0.145 4.175 4.320 -0.001 0.000 0.216 6 A C 2.194 179.709 177.584 -0.116 0.000 1.190 6 A CA 1.032 52.827 52.037 -0.402 0.000 0.617 6 A CB -0.672 17.962 19.000 -0.609 0.000 0.827 6 A HN 0.130 nan 8.150 nan 0.000 0.443 7 L N -1.009 120.161 121.223 -0.090 0.000 2.191 7 L HA -0.152 4.188 4.340 -0.001 0.000 0.212 7 L C 2.699 179.520 176.870 -0.083 0.000 1.103 7 L CA 1.517 56.303 54.840 -0.090 0.000 0.769 7 L CB -0.322 41.607 42.059 -0.217 0.000 0.908 7 L HN 0.464 nan 8.230 nan 0.000 0.438 8 R N 0.711 121.185 120.500 -0.042 0.000 2.115 8 R HA -0.124 4.215 4.340 -0.001 0.000 0.230 8 R C 2.036 178.304 176.300 -0.053 0.000 1.111 8 R CA 1.424 57.448 56.100 -0.127 0.000 0.976 8 R CB -0.318 29.945 30.300 -0.063 0.000 0.870 8 R HN 0.263 nan 8.270 nan 0.000 0.445 9 I N 0.499 121.078 120.570 0.015 0.000 2.233 9 I HA -0.221 3.949 4.170 -0.001 0.000 0.243 9 I C 1.457 177.620 176.117 0.076 0.000 1.093 9 I CA 1.404 62.743 61.300 0.066 0.000 1.380 9 I CB -0.255 37.844 38.000 0.164 0.000 1.067 9 I HN 0.186 nan 8.210 nan 0.000 0.413 10 D N 0.492 120.963 120.400 0.118 0.000 2.144 10 D HA -0.144 4.496 4.640 -0.001 0.000 0.200 10 D C 2.048 178.397 176.300 0.082 0.000 0.978 10 D CA 1.155 55.227 54.000 0.120 0.000 0.833 10 D CB -0.065 40.842 40.800 0.179 0.000 0.961 10 D HN 0.357 nan 8.370 nan 0.000 0.470 11 E N -0.145 120.083 120.200 0.046 0.000 2.389 11 E HA 0.234 4.583 4.350 -0.001 0.000 0.199 11 E C 1.365 177.976 176.600 0.019 0.000 0.978 11 E CA 0.485 56.929 56.400 0.074 0.000 0.912 11 E CB 0.869 30.626 29.700 0.095 0.000 0.907 11 E HN 0.191 nan 8.360 nan 0.000 0.494 12 G N 1.680 110.457 108.800 -0.039 0.000 2.741 12 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.222 12 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.222 12 G C -0.955 173.887 174.900 -0.096 0.000 1.364 12 G CA -0.126 44.930 45.100 -0.073 0.000 0.866 12 G HN 0.184 nan 8.290 nan 0.000 0.555 13 L N -0.301 120.860 121.223 -0.102 0.000 2.438 13 L HA 0.894 5.233 4.340 -0.001 0.000 0.270 13 L C -0.204 176.614 176.870 -0.087 0.000 0.972 13 L CA -0.701 54.090 54.840 -0.080 0.000 0.831 13 L CB 1.827 43.842 42.059 -0.074 0.000 1.273 13 L HN 0.827 nan 8.230 nan 0.000 0.405 14 R N 5.237 125.710 120.500 -0.045 0.000 2.538 14 R HA 0.486 4.826 4.340 -0.001 0.000 0.292 14 R C 0.029 176.380 176.300 0.085 0.000 1.008 14 R CA -0.690 55.380 56.100 -0.050 0.000 0.896 14 R CB 1.915 32.044 30.300 -0.285 0.000 1.187 14 R HN 0.737 nan 8.270 nan 0.000 0.440 15 L N 1.366 122.625 121.223 0.059 0.000 2.591 15 L HA 0.139 4.478 4.340 -0.001 0.000 0.228 15 L C 0.485 177.411 176.870 0.095 0.000 1.133 15 L CA 0.463 55.346 54.840 0.073 0.000 0.880 15 L CB -0.218 41.864 42.059 0.040 0.000 1.033 15 L HN 0.325 nan 8.230 nan 0.000 0.450 16 K N 0.703 121.180 120.400 0.129 0.000 2.328 16 K HA 0.428 4.747 4.320 -0.001 0.000 0.246 16 K C -0.420 176.315 176.600 0.225 0.000 0.955 16 K CA -0.605 55.762 56.287 0.133 0.000 0.817 16 K CB 1.281 33.840 32.500 0.099 0.000 1.208 16 K HN -0.112 nan 8.250 nan 0.000 0.432 17 I N 4.886 125.554 120.570 0.165 0.000 2.826 17 I HA -0.016 4.153 4.170 -0.001 0.000 0.295 17 I C -0.145 176.139 176.117 0.278 0.000 1.213 17 I CA 0.563 61.964 61.300 0.168 0.000 1.436 17 I CB -0.250 37.792 38.000 0.070 0.000 1.348 17 I HN 0.684 nan 8.210 nan 0.000 0.570 18 Y N 4.748 125.152 120.300 0.174 0.000 2.715 18 Y HA 0.635 5.184 4.550 -0.001 0.000 0.331 18 Y C -1.156 174.835 175.900 0.152 0.000 1.197 18 Y CA -1.598 56.592 58.100 0.149 0.000 1.079 18 Y CB 0.929 39.440 38.460 0.086 0.000 1.298 18 Y HN 0.238 nan 8.280 nan 0.000 0.477 19 K N 2.192 122.687 120.400 0.159 0.000 2.206 19 K HA 0.214 4.534 4.320 -0.001 0.000 0.264 19 K C -0.945 175.696 176.600 0.069 0.000 0.967 19 K CA -0.786 55.468 56.287 -0.053 0.000 0.844 19 K CB 1.398 33.818 32.500 -0.133 0.000 1.099 19 K HN 0.865 nan 8.250 nan 0.000 0.441 20 D N 0.774 121.149 120.400 -0.041 0.000 2.398 20 D HA -0.079 4.560 4.640 -0.001 0.000 0.264 20 D C 1.200 177.514 176.300 0.023 0.000 1.263 20 D CA -0.095 53.955 54.000 0.084 0.000 1.037 20 D CB -0.049 40.793 40.800 0.069 0.000 1.101 20 D HN 0.557 nan 8.370 nan 0.000 0.551 21 T N -2.935 111.644 114.554 0.043 0.000 2.849 21 T HA -0.150 4.199 4.350 -0.001 0.000 0.270 21 T C 1.040 175.691 174.700 -0.081 0.000 1.066 21 T CA 1.014 63.113 62.100 -0.001 0.000 1.130 21 T CB -0.257 68.630 68.868 0.032 0.000 0.864 21 T HN 0.422 nan 8.240 nan 0.000 0.481 22 E N 0.836 120.937 120.200 -0.166 0.000 2.474 22 E HA 0.264 4.613 4.350 -0.001 0.000 0.195 22 E C 1.578 177.803 176.600 -0.624 0.000 1.039 22 E CA 0.515 56.692 56.400 -0.371 0.000 0.881 22 E CB 0.176 29.616 29.700 -0.434 0.000 0.970 22 E HN 0.739 nan 8.360 nan 0.000 0.486 23 G N 1.263 109.798 108.800 -0.443 0.000 2.141 23 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.242 23 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.242 23 G C -0.284 174.330 174.900 -0.476 0.000 0.982 23 G CA -0.051 44.805 45.100 -0.407 0.000 0.662 23 G HN 0.144 nan 8.290 nan 0.000 0.527 24 Y N -0.435 119.750 120.300 -0.192 0.000 2.320 24 Y HA 0.631 5.180 4.550 -0.001 0.000 0.324 24 Y C 0.760 176.500 175.900 -0.268 0.000 1.190 24 Y CA -1.957 56.006 58.100 -0.228 0.000 1.215 24 Y CB 0.460 38.850 38.460 -0.118 0.000 1.221 24 Y HN 0.151 nan 8.280 nan 0.000 0.486 25 Y N 1.444 121.798 120.300 0.090 0.000 2.632 25 Y HA 0.239 4.788 4.550 -0.001 0.000 0.329 25 Y C 0.621 176.436 175.900 -0.142 0.000 1.174 25 Y CA 0.230 58.301 58.100 -0.048 0.000 1.469 25 Y CB 0.068 38.520 38.460 -0.014 0.000 1.242 25 Y HN 0.525 nan 8.280 nan 0.000 0.540 26 T N 4.464 118.908 114.554 -0.183 0.000 2.841 26 T HA 0.716 5.066 4.350 -0.001 0.000 0.296 26 T C -1.292 173.167 174.700 -0.403 0.000 1.166 26 T CA -0.710 61.179 62.100 -0.351 0.000 1.007 26 T CB 2.114 70.591 68.868 -0.651 0.000 1.253 26 T HN 0.490 nan 8.240 nan 0.000 0.511 27 I N -0.516 120.005 120.570 -0.082 0.000 3.093 27 I HA 0.584 4.753 4.170 -0.001 0.000 0.308 27 I C 0.547 176.850 176.117 0.309 0.000 1.303 27 I CA 0.402 61.808 61.300 0.177 0.000 0.975 27 I CB 1.637 39.727 38.000 0.150 0.000 1.286 27 I HN 0.928 nan 8.210 nan 0.000 0.459 28 G N 4.297 113.281 108.800 0.307 0.000 2.556 28 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.283 28 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.283 28 G C -0.129 174.884 174.900 0.188 0.000 1.177 28 G CA 0.347 45.566 45.100 0.199 0.000 0.978 28 G HN 0.738 nan 8.290 nan 0.000 0.554 29 I N 2.765 123.407 120.570 0.119 0.000 2.318 29 I HA 0.475 4.644 4.170 -0.001 0.000 0.285 29 I C 1.401 177.661 176.117 0.239 0.000 1.127 29 I CA 0.915 62.211 61.300 -0.007 0.000 1.243 29 I CB 0.289 37.965 38.000 -0.541 0.000 1.498 29 I HN 1.787 nan 8.210 nan 0.000 0.535 30 G N 2.924 111.921 108.800 0.330 0.000 2.179 30 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.257 30 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.257 30 G C 0.211 175.263 174.900 0.253 0.000 1.010 30 G CA 0.061 45.385 45.100 0.374 0.000 0.736 30 G HN 0.728 nan 8.290 nan 0.000 0.513 31 H N -0.317 118.842 119.070 0.149 0.000 2.934 31 H HA 0.508 5.063 4.556 -0.001 0.000 0.273 31 H C 0.698 176.020 175.328 -0.009 0.000 1.121 31 H CA -0.777 55.302 56.048 0.051 0.000 1.451 31 H CB 0.364 30.178 29.762 0.087 0.000 1.469 31 H HN 0.355 nan 8.280 nan 0.000 0.476 32 L N 5.725 126.690 121.223 -0.431 0.000 2.462 32 L HA 0.051 4.390 4.340 -0.001 0.000 0.272 32 L C -0.123 176.552 176.870 -0.325 0.000 1.166 32 L CA 0.495 55.157 54.840 -0.297 0.000 0.880 32 L CB 0.257 42.167 42.059 -0.248 0.000 1.142 32 L HN 0.859 nan 8.230 nan 0.000 0.473 33 L N 3.151 124.306 121.223 -0.114 0.000 2.221 33 L HA 0.262 4.601 4.340 -0.001 0.000 0.202 33 L C 0.848 177.692 176.870 -0.043 0.000 1.074 33 L CA 0.740 55.562 54.840 -0.030 0.000 0.795 33 L CB -0.108 41.983 42.059 0.053 0.000 0.960 33 L HN 0.802 nan 8.230 nan 0.000 0.458 34 T N -1.946 112.590 114.554 -0.030 0.000 2.827 34 T HA 0.209 4.558 4.350 -0.001 0.000 0.328 34 T C -0.558 174.078 174.700 -0.108 0.000 1.598 34 T CA -0.623 61.444 62.100 -0.055 0.000 1.043 34 T CB 1.580 70.458 68.868 0.017 0.000 1.447 34 T HN -0.055 nan 8.240 nan 0.000 0.491 35 K N 1.001 121.262 120.400 -0.232 0.000 2.374 35 K HA 0.266 4.585 4.320 -0.001 0.000 0.196 35 K C 0.827 177.404 176.600 -0.040 0.000 1.023 35 K CA -0.055 55.976 56.287 -0.427 0.000 1.103 35 K CB 0.441 32.542 32.500 -0.665 0.000 0.848 35 K HN 0.472 nan 8.250 nan 0.000 0.528 36 S N 1.371 117.089 115.700 0.030 0.000 2.576 36 S HA 0.123 4.592 4.470 -0.001 0.000 0.276 36 S C -1.798 172.921 174.600 0.199 0.000 1.339 36 S CA -1.346 56.910 58.200 0.094 0.000 1.039 36 S CB 0.668 63.909 63.200 0.068 0.000 0.902 36 S HN -0.058 nan 8.310 nan 0.000 0.516 37 P HA 0.096 nan 4.420 nan 0.000 0.245 37 P C 0.037 177.515 177.300 0.297 0.000 1.212 37 P CA 0.261 63.479 63.100 0.196 0.000 0.774 37 P CB -0.036 31.732 31.700 0.113 0.000 0.999 38 S N 0.285 116.121 115.700 0.227 0.000 2.457 38 S HA 0.218 4.687 4.470 -0.001 0.000 0.289 38 S C 0.971 175.555 174.600 -0.028 0.000 1.163 38 S CA -0.705 57.572 58.200 0.127 0.000 1.078 38 S CB 0.297 63.528 63.200 0.052 0.000 0.987 38 S HN -0.148 nan 8.310 nan 0.000 0.482 39 L N 5.909 127.025 121.223 -0.178 0.000 2.201 39 L HA 0.026 4.365 4.340 -0.001 0.000 0.212 39 L C 1.849 178.538 176.870 -0.301 0.000 1.105 39 L CA 1.750 56.270 54.840 -0.534 0.000 0.775 39 L CB -0.747 41.107 42.059 -0.342 0.000 0.913 39 L HN 0.699 nan 8.230 nan 0.000 0.440 40 N N 0.079 118.690 118.700 -0.147 0.000 2.171 40 N HA -0.102 4.637 4.740 -0.001 0.000 0.184 40 N C 1.835 177.295 175.510 -0.085 0.000 1.021 40 N CA 1.447 54.440 53.050 -0.095 0.000 0.854 40 N CB -0.304 38.153 38.487 -0.049 0.000 0.994 40 N HN 0.479 nan 8.380 nan 0.000 0.426 41 A N 1.253 124.032 122.820 -0.067 0.000 1.940 41 A HA -0.003 4.316 4.320 -0.001 0.000 0.219 41 A C 2.376 179.924 177.584 -0.061 0.000 1.176 41 A CA 1.861 53.873 52.037 -0.042 0.000 0.631 41 A CB -0.626 18.369 19.000 -0.008 0.000 0.814 41 A HN 0.335 nan 8.150 nan 0.000 0.446 42 A N -0.415 122.326 122.820 -0.131 0.000 1.898 42 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 42 A C 2.095 179.611 177.584 -0.114 0.000 1.181 42 A CA 1.784 53.734 52.037 -0.145 0.000 0.620 42 A CB -0.364 18.404 19.000 -0.386 0.000 0.819 42 A HN 0.506 nan 8.150 nan 0.000 0.442 43 K N -0.445 119.874 120.400 -0.135 0.000 2.097 43 K HA -0.088 4.231 4.320 -0.001 0.000 0.206 43 K C 2.442 179.015 176.600 -0.045 0.000 1.049 43 K CA 1.276 57.513 56.287 -0.083 0.000 0.933 43 K CB -0.168 32.283 32.500 -0.082 0.000 0.717 43 K HN 0.438 nan 8.250 nan 0.000 0.442 44 S N 0.722 116.396 115.700 -0.043 0.000 2.356 44 S HA -0.153 4.316 4.470 -0.001 0.000 0.223 44 S C 1.765 176.358 174.600 -0.011 0.000 1.032 44 S CA 1.203 59.389 58.200 -0.024 0.000 1.005 44 S CB -0.108 63.078 63.200 -0.023 0.000 0.867 44 S HN 0.207 nan 8.310 nan 0.000 0.449 45 E N 0.895 121.091 120.200 -0.008 0.000 2.077 45 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 45 E C 2.095 178.711 176.600 0.027 0.000 0.989 45 E CA 0.859 57.267 56.400 0.013 0.000 0.800 45 E CB -0.668 29.043 29.700 0.018 0.000 0.746 45 E HN 0.462 nan 8.360 nan 0.000 0.452 46 L N 2.037 123.271 121.223 0.018 0.000 2.012 46 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 46 L C 1.549 178.425 176.870 0.009 0.000 1.073 46 L CA 1.996 56.850 54.840 0.024 0.000 0.748 46 L CB -0.598 41.469 42.059 0.014 0.000 0.891 46 L HN -0.072 nan 8.230 nan 0.000 0.431 47 D N -0.336 120.065 120.400 0.001 0.000 2.117 47 D HA -0.241 4.399 4.640 -0.001 0.000 0.197 47 D C 2.118 178.418 176.300 -0.000 0.000 0.987 47 D CA 1.591 55.590 54.000 -0.002 0.000 0.829 47 D CB -0.128 40.668 40.800 -0.005 0.000 0.961 47 D HN 0.473 nan 8.370 nan 0.000 0.460 48 K N 0.822 121.224 120.400 0.003 0.000 2.097 48 K HA -0.047 4.272 4.320 -0.001 0.000 0.205 48 K C 1.961 178.565 176.600 0.007 0.000 1.050 48 K CA 1.261 57.551 56.287 0.005 0.000 0.938 48 K CB -0.007 32.498 32.500 0.008 0.000 0.718 48 K HN 0.017 nan 8.250 nan 0.000 0.442 49 A N 0.945 123.772 122.820 0.011 0.000 1.929 49 A HA -0.043 4.276 4.320 -0.001 0.000 0.216 49 A C 1.930 179.499 177.584 -0.026 0.000 1.176 49 A CA 1.046 53.082 52.037 -0.003 0.000 0.628 49 A CB -0.228 18.770 19.000 -0.003 0.000 0.816 49 A HN 0.321 nan 8.150 nan 0.000 0.444 50 I N -1.685 118.873 120.570 -0.020 0.000 3.035 50 I HA 0.140 4.310 4.170 -0.001 0.000 0.271 50 I C 1.705 177.817 176.117 -0.009 0.000 1.190 50 I CA 1.333 62.622 61.300 -0.018 0.000 1.472 50 I CB -1.163 36.830 38.000 -0.013 0.000 1.116 50 I HN 0.509 nan 8.210 nan 0.000 0.443 51 G N 2.927 111.723 108.800 -0.006 0.000 2.142 51 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.225 51 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.225 51 G C 0.320 175.218 174.900 -0.003 0.000 1.015 51 G CA 0.389 45.487 45.100 -0.003 0.000 0.716 51 G HN 0.605 nan 8.290 nan 0.000 0.508 52 R N -2.151 118.347 120.500 -0.003 0.000 2.741 52 R HA 0.466 4.806 4.340 -0.001 0.000 0.276 52 R C -1.210 175.089 176.300 -0.002 0.000 1.028 52 R CA -0.946 55.153 56.100 -0.002 0.000 0.865 52 R CB 0.091 30.390 30.300 -0.001 0.000 1.268 52 R HN 0.013 nan 8.270 nan 0.000 0.475 53 N N 0.693 119.392 118.700 -0.002 0.000 2.402 53 N HA 0.050 4.790 4.740 -0.001 0.000 0.259 53 N C 0.647 176.156 175.510 -0.002 0.000 1.167 53 N CA 0.411 53.459 53.050 -0.003 0.000 0.949 53 N CB 1.351 39.836 38.487 -0.003 0.000 1.212 53 N HN 0.670 nan 8.380 nan 0.000 0.493 54 T N 0.097 114.650 114.554 -0.002 0.000 3.031 54 T HA 0.026 4.375 4.350 -0.001 0.000 0.254 54 T C 0.935 175.635 174.700 0.001 0.000 1.060 54 T CA 0.263 62.364 62.100 0.001 0.000 1.135 54 T CB -0.128 68.742 68.868 0.004 0.000 0.896 54 T HN 0.545 nan 8.240 nan 0.000 0.472 55 N N 0.734 119.431 118.700 -0.005 0.000 2.776 55 N HA -0.144 4.596 4.740 -0.001 0.000 0.250 55 N C 0.917 176.425 175.510 -0.004 0.000 1.112 55 N CA 1.504 54.551 53.050 -0.006 0.000 0.733 55 N CB -1.580 36.906 38.487 -0.002 0.000 1.097 55 N HN 1.234 nan 8.380 nan 0.000 0.558 56 G N -2.762 106.035 108.800 -0.004 0.000 2.159 56 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.256 56 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.256 56 G C -0.104 174.812 174.900 0.027 0.000 0.977 56 G CA 0.389 45.492 45.100 0.004 0.000 0.652 56 G HN 0.987 nan 8.290 nan 0.000 0.531 57 V N 1.703 121.632 119.914 0.025 0.000 2.709 57 V HA 0.793 4.912 4.120 -0.001 0.000 0.308 57 V C 0.429 176.540 176.094 0.028 0.000 1.062 57 V CA -0.396 61.924 62.300 0.033 0.000 0.901 57 V CB 1.920 33.759 31.823 0.027 0.000 1.003 57 V HN 0.747 nan 8.190 nan 0.000 0.425 58 I N 0.978 121.569 120.570 0.035 0.000 3.206 58 I HA 0.911 5.080 4.170 -0.001 0.000 0.313 58 I C 0.210 176.343 176.117 0.027 0.000 1.103 58 I CA -0.612 60.704 61.300 0.028 0.000 0.985 58 I CB 2.541 40.559 38.000 0.030 0.000 1.240 58 I HN 0.656 nan 8.210 nan 0.000 0.464 59 T N -0.997 113.570 114.554 0.021 0.000 2.897 59 T HA 0.344 4.694 4.350 -0.001 0.000 0.278 59 T C 0.759 175.473 174.700 0.023 0.000 0.981 59 T CA -0.396 61.715 62.100 0.019 0.000 0.973 59 T CB 1.743 70.619 68.868 0.014 0.000 1.092 59 T HN 0.878 nan 8.240 nan 0.000 0.543 60 K N 0.152 120.564 120.400 0.020 0.000 2.063 60 K HA -0.150 4.169 4.320 -0.001 0.000 0.208 60 K C 1.594 178.212 176.600 0.030 0.000 1.048 60 K CA 1.895 58.195 56.287 0.022 0.000 0.928 60 K CB -0.523 31.986 32.500 0.014 0.000 0.713 60 K HN 0.618 nan 8.250 nan 0.000 0.442 61 D N 0.411 120.825 120.400 0.024 0.000 2.117 61 D HA -0.135 4.504 4.640 -0.001 0.000 0.197 61 D C 1.638 177.958 176.300 0.032 0.000 0.987 61 D CA 1.240 55.255 54.000 0.025 0.000 0.829 61 D CB 0.013 40.821 40.800 0.014 0.000 0.961 61 D HN 0.351 nan 8.370 nan 0.000 0.460 62 E N 0.149 120.365 120.200 0.026 0.000 2.077 62 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 62 E C 2.088 178.709 176.600 0.035 0.000 0.989 62 E CA 1.007 57.420 56.400 0.022 0.000 0.800 62 E CB -0.080 29.628 29.700 0.014 0.000 0.746 62 E HN 0.220 nan 8.360 nan 0.000 0.452 63 A N 1.234 124.083 122.820 0.049 0.000 1.908 63 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 63 A C 1.925 179.590 177.584 0.135 0.000 1.181 63 A CA 1.626 53.708 52.037 0.075 0.000 0.627 63 A CB -0.431 18.607 19.000 0.063 0.000 0.818 63 A HN 0.176 nan 8.150 nan 0.000 0.445 64 E N -0.726 119.554 120.200 0.133 0.000 2.106 64 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 64 E C 2.094 178.813 176.600 0.199 0.000 0.984 64 E CA 1.343 57.868 56.400 0.208 0.000 0.806 64 E CB -0.081 29.698 29.700 0.132 0.000 0.750 64 E HN 0.665 nan 8.360 nan 0.000 0.458 65 K N 0.826 121.293 120.400 0.111 0.000 2.057 65 K HA -0.116 4.204 4.320 -0.001 0.000 0.206 65 K C 2.063 178.721 176.600 0.096 0.000 1.050 65 K CA 0.803 57.138 56.287 0.079 0.000 0.935 65 K CB 0.011 32.532 32.500 0.036 0.000 0.715 65 K HN 0.069 nan 8.250 nan 0.000 0.439 66 L N 0.256 121.526 121.223 0.078 0.000 2.083 66 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 66 L C 2.409 179.420 176.870 0.234 0.000 1.083 66 L CA 0.916 55.772 54.840 0.027 0.000 0.752 66 L CB -0.502 41.467 42.059 -0.150 0.000 0.899 66 L HN 0.231 nan 8.230 nan 0.000 0.433 67 F N 1.417 121.456 119.950 0.149 0.000 2.102 67 F HA -0.218 4.308 4.527 -0.001 0.000 0.298 67 F C 2.477 178.462 175.800 0.309 0.000 1.105 67 F CA 1.463 59.625 58.000 0.271 0.000 1.239 67 F CB -0.609 38.540 39.000 0.248 0.000 0.991 67 F HN 0.114 nan 8.300 nan 0.000 0.474 68 N N 0.487 119.315 118.700 0.213 0.000 2.104 68 N HA -0.211 4.529 4.740 -0.001 0.000 0.190 68 N C 1.859 177.441 175.510 0.120 0.000 1.024 68 N CA 1.709 54.839 53.050 0.133 0.000 0.853 68 N CB -0.475 38.057 38.487 0.075 0.000 1.008 68 N HN 0.536 nan 8.380 nan 0.000 0.424 69 Q N 0.416 120.289 119.800 0.121 0.000 2.084 69 Q HA -0.121 4.218 4.340 -0.001 0.000 0.202 69 Q C 1.203 177.273 176.000 0.117 0.000 0.978 69 Q CA 1.103 56.964 55.803 0.097 0.000 0.844 69 Q CB -0.024 28.760 28.738 0.076 0.000 0.898 69 Q HN 0.327 nan 8.270 nan 0.000 0.426 70 D N -0.063 120.453 120.400 0.193 0.000 2.144 70 D HA -0.113 4.526 4.640 -0.001 0.000 0.199 70 D C 1.968 178.396 176.300 0.214 0.000 0.984 70 D CA 0.862 54.987 54.000 0.208 0.000 0.834 70 D CB -0.061 40.924 40.800 0.308 0.000 0.955 70 D HN 0.053 nan 8.370 nan 0.000 0.465 71 V N 0.976 120.988 119.914 0.164 0.000 2.358 71 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 71 V C 2.124 178.213 176.094 -0.007 0.000 1.047 71 V CA 1.692 63.986 62.300 -0.009 0.000 1.035 71 V CB -0.418 31.117 31.823 -0.479 0.000 0.658 71 V HN 0.067 nan 8.190 nan 0.000 0.452 72 D N 0.370 120.784 120.400 0.023 0.000 2.123 72 D HA -0.168 4.472 4.640 -0.001 0.000 0.196 72 D C 2.111 178.417 176.300 0.009 0.000 0.992 72 D CA 1.632 55.645 54.000 0.023 0.000 0.833 72 D CB -0.145 40.681 40.800 0.043 0.000 0.954 72 D HN 0.376 nan 8.370 nan 0.000 0.455 73 A N 0.221 123.054 122.820 0.022 0.000 1.930 73 A HA 0.074 4.393 4.320 -0.001 0.000 0.217 73 A C 2.320 179.896 177.584 -0.014 0.000 1.175 73 A CA 2.006 54.044 52.037 0.002 0.000 0.627 73 A CB -0.871 18.133 19.000 0.006 0.000 0.815 73 A HN 0.304 nan 8.150 nan 0.000 0.443 74 A N -0.437 122.388 122.820 0.008 0.000 1.898 74 A HA 0.014 4.333 4.320 -0.001 0.000 0.216 74 A C 2.213 179.767 177.584 -0.050 0.000 1.181 74 A CA 1.724 53.763 52.037 0.004 0.000 0.620 74 A CB -0.935 18.122 19.000 0.095 0.000 0.819 74 A HN 0.378 nan 8.150 nan 0.000 0.442 75 V N -0.131 119.747 119.914 -0.061 0.000 2.287 75 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 75 V C 2.641 178.642 176.094 -0.156 0.000 1.053 75 V CA 2.417 64.635 62.300 -0.136 0.000 1.027 75 V CB -0.820 30.947 31.823 -0.092 0.000 0.646 75 V HN 0.523 nan 8.190 nan 0.000 0.447 76 R N 0.128 120.574 120.500 -0.089 0.000 2.115 76 R HA -0.064 4.276 4.340 -0.001 0.000 0.230 76 R C 2.439 178.689 176.300 -0.082 0.000 1.111 76 R CA 1.299 57.352 56.100 -0.079 0.000 0.976 76 R CB -0.806 29.468 30.300 -0.044 0.000 0.870 76 R HN 0.602 nan 8.270 nan 0.000 0.445 77 G N 0.748 109.503 108.800 -0.075 0.000 2.418 77 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.217 77 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.217 77 G C 1.397 176.245 174.900 -0.087 0.000 1.158 77 G CA 0.651 45.711 45.100 -0.067 0.000 0.771 77 G HN 0.179 nan 8.290 nan 0.000 0.545 78 I N 0.481 120.971 120.570 -0.132 0.000 2.142 78 I HA -0.160 4.009 4.170 -0.001 0.000 0.240 78 I C 2.650 178.662 176.117 -0.175 0.000 1.078 78 I CA 0.893 62.088 61.300 -0.175 0.000 1.343 78 I CB -0.194 37.605 38.000 -0.335 0.000 1.046 78 I HN 0.119 nan 8.210 nan 0.000 0.405 79 L N -0.089 121.009 121.223 -0.208 0.000 2.191 79 L HA -0.152 4.187 4.340 -0.001 0.000 0.212 79 L C 2.428 179.254 176.870 -0.073 0.000 1.103 79 L CA 1.149 55.903 54.840 -0.143 0.000 0.769 79 L CB -0.559 41.422 42.059 -0.129 0.000 0.908 79 L HN 0.183 nan 8.230 nan 0.000 0.438 80 R N -0.522 119.938 120.500 -0.067 0.000 2.276 80 R HA 0.050 4.390 4.340 -0.001 0.000 0.196 80 R C 0.739 177.020 176.300 -0.031 0.000 0.961 80 R CA -0.106 55.970 56.100 -0.040 0.000 1.024 80 R CB -0.063 30.215 30.300 -0.036 0.000 0.940 80 R HN 0.251 nan 8.270 nan 0.000 0.480 81 N N 0.895 119.573 118.700 -0.037 0.000 2.422 81 N HA 0.069 4.808 4.740 -0.001 0.000 0.264 81 N C 0.482 175.986 175.510 -0.010 0.000 1.063 81 N CA 0.103 53.139 53.050 -0.023 0.000 0.959 81 N CB 1.690 40.162 38.487 -0.025 0.000 1.087 81 N HN 0.027 nan 8.380 nan 0.000 0.483 82 A N 4.395 127.213 122.820 -0.004 0.000 2.019 82 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 82 A C 1.721 179.311 177.584 0.010 0.000 1.164 82 A CA 1.445 53.484 52.037 0.004 0.000 0.644 82 A CB -0.000 19.001 19.000 0.003 0.000 0.805 82 A HN 0.735 nan 8.150 nan 0.000 0.449 83 K N -0.527 119.879 120.400 0.010 0.000 2.284 83 K HA 0.297 4.616 4.320 -0.001 0.000 0.198 83 K C 1.520 178.135 176.600 0.026 0.000 1.048 83 K CA 0.507 56.805 56.287 0.017 0.000 0.987 83 K CB -0.119 32.391 32.500 0.018 0.000 0.800 83 K HN 0.439 nan 8.250 nan 0.000 0.486 84 L N 0.514 121.749 121.223 0.021 0.000 2.202 84 L HA 0.083 4.422 4.340 -0.001 0.000 0.205 84 L C 2.377 179.286 176.870 0.066 0.000 1.083 84 L CA 0.663 55.524 54.840 0.035 0.000 0.790 84 L CB -0.268 41.795 42.059 0.007 0.000 0.942 84 L HN 0.084 nan 8.230 nan 0.000 0.452 85 K N 0.756 121.179 120.400 0.039 0.000 2.044 85 K HA -0.191 4.129 4.320 -0.001 0.000 0.210 85 K C -0.597 176.074 176.600 0.119 0.000 1.049 85 K CA 1.844 58.169 56.287 0.063 0.000 0.927 85 K CB -0.724 31.791 32.500 0.026 0.000 0.713 85 K HN 0.185 nan 8.250 nan 0.000 0.443 86 P HA -0.091 nan 4.420 nan 0.000 0.219 86 P C 1.370 178.725 177.300 0.092 0.000 1.150 86 P CA 0.853 64.000 63.100 0.077 0.000 0.814 86 P CB 0.060 31.787 31.700 0.046 0.000 0.787 87 V N -1.000 118.977 119.914 0.104 0.000 2.307 87 V HA -0.258 3.861 4.120 -0.001 0.000 0.245 87 V C 2.425 178.610 176.094 0.152 0.000 1.045 87 V CA 1.678 64.043 62.300 0.109 0.000 1.024 87 V CB -1.534 30.347 31.823 0.097 0.000 0.651 87 V HN -0.003 nan 8.190 nan 0.000 0.449 88 Y N 1.500 121.832 120.300 0.054 0.000 2.165 88 Y HA -0.282 4.266 4.550 -0.003 0.000 0.286 88 Y C 2.382 178.314 175.900 0.053 0.000 1.155 88 Y CA 2.144 60.279 58.100 0.058 0.000 1.164 88 Y CB -0.285 38.200 38.460 0.040 0.000 0.978 88 Y HN 0.312 nan 8.280 nan 0.000 0.513 89 D N -0.854 119.659 120.400 0.188 0.000 2.178 89 D HA -0.162 4.478 4.640 -0.001 0.000 0.201 89 D C 2.391 178.705 176.300 0.022 0.000 0.980 89 D CA 1.589 55.645 54.000 0.093 0.000 0.842 89 D CB -0.453 40.413 40.800 0.110 0.000 0.948 89 D HN 0.490 nan 8.370 nan 0.000 0.472 90 S N -0.510 115.214 115.700 0.040 0.000 2.489 90 S HA -0.007 4.462 4.470 -0.001 0.000 0.228 90 S C 1.035 175.664 174.600 0.050 0.000 0.995 90 S CA -0.015 58.209 58.200 0.041 0.000 0.934 90 S CB -0.178 63.052 63.200 0.050 0.000 0.771 90 S HN 0.088 nan 8.310 nan 0.000 0.522 91 L N 2.722 123.950 121.223 0.009 0.000 2.416 91 L HA 0.391 4.731 4.340 -0.001 0.000 0.262 91 L C 0.569 177.401 176.870 -0.064 0.000 1.093 91 L CA -0.988 53.865 54.840 0.023 0.000 0.801 91 L CB 0.520 42.577 42.059 -0.003 0.000 1.191 91 L HN 0.362 nan 8.230 nan 0.000 0.459 92 D N 0.847 121.216 120.400 -0.052 0.000 2.377 92 D HA 0.084 4.724 4.640 -0.001 0.000 0.245 92 D C 0.758 176.962 176.300 -0.160 0.000 1.196 92 D CA -0.110 53.833 54.000 -0.096 0.000 0.962 92 D CB 1.420 42.161 40.800 -0.097 0.000 1.127 92 D HN 0.573 nan 8.370 nan 0.000 0.471 93 A N 0.850 123.590 122.820 -0.133 0.000 1.908 93 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 93 A C 2.385 179.867 177.584 -0.169 0.000 1.181 93 A CA 1.626 53.590 52.037 -0.123 0.000 0.627 93 A CB -0.922 18.051 19.000 -0.044 0.000 0.818 93 A HN 0.450 nan 8.150 nan 0.000 0.445 94 V N -0.057 119.701 119.914 -0.259 0.000 2.295 94 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 94 V C 2.617 178.383 176.094 -0.547 0.000 1.049 94 V CA 2.248 64.238 62.300 -0.516 0.000 1.024 94 V CB -0.812 30.621 31.823 -0.650 0.000 0.648 94 V HN 0.530 nan 8.190 nan 0.000 0.447 95 R N -0.360 119.894 120.500 -0.410 0.000 2.115 95 R HA -0.076 4.263 4.340 -0.001 0.000 0.230 95 R C 2.514 178.674 176.300 -0.233 0.000 1.111 95 R CA 1.056 56.948 56.100 -0.346 0.000 0.976 95 R CB -0.316 29.872 30.300 -0.187 0.000 0.870 95 R HN 0.483 nan 8.270 nan 0.000 0.445 96 R N 0.392 120.761 120.500 -0.219 0.000 2.105 96 R HA -0.097 4.242 4.340 -0.001 0.000 0.239 96 R C 2.297 178.570 176.300 -0.046 0.000 1.135 96 R CA 1.446 57.426 56.100 -0.198 0.000 0.967 96 R CB -0.332 29.692 30.300 -0.459 0.000 0.861 96 R HN 0.196 nan 8.270 nan 0.000 0.442 97 A N 1.066 123.814 122.820 -0.119 0.000 1.972 97 A HA -0.084 4.236 4.320 -0.001 0.000 0.219 97 A C 2.329 179.831 177.584 -0.137 0.000 1.169 97 A CA 1.569 53.575 52.037 -0.051 0.000 0.635 97 A CB -0.494 18.555 19.000 0.082 0.000 0.810 97 A HN 0.398 nan 8.150 nan 0.000 0.446 98 A N -0.616 121.982 122.820 -0.371 0.000 1.930 98 A HA 0.002 4.321 4.320 -0.001 0.000 0.217 98 A C 2.087 179.502 177.584 -0.281 0.000 1.175 98 A CA 1.625 53.335 52.037 -0.545 0.000 0.627 98 A CB -0.521 17.594 19.000 -1.475 0.000 0.815 98 A HN 0.573 nan 8.150 nan 0.000 0.443 99 L N 0.050 121.247 121.223 -0.044 0.000 2.056 99 L HA -0.081 4.258 4.340 -0.001 0.000 0.207 99 L C 2.216 179.158 176.870 0.120 0.000 1.078 99 L CA 1.596 56.576 54.840 0.233 0.000 0.749 99 L CB -0.411 41.853 42.059 0.342 0.000 0.901 99 L HN 0.443 nan 8.230 nan 0.000 0.433 100 I N -0.433 120.201 120.570 0.106 0.000 2.208 100 I HA -0.322 3.847 4.170 -0.001 0.000 0.245 100 I C 2.387 178.550 176.117 0.076 0.000 1.097 100 I CA 1.435 62.781 61.300 0.078 0.000 1.363 100 I CB -0.644 37.388 38.000 0.052 0.000 1.051 100 I HN 0.434 nan 8.210 nan 0.000 0.413 101 N N 1.359 120.082 118.700 0.039 0.000 2.069 101 N HA -0.207 4.532 4.740 -0.001 0.000 0.191 101 N C 1.971 177.559 175.510 0.130 0.000 1.031 101 N CA 1.827 54.919 53.050 0.070 0.000 0.852 101 N CB -0.118 38.410 38.487 0.069 0.000 1.018 101 N HN 0.288 nan 8.380 nan 0.000 0.423 102 M N -0.023 119.607 119.600 0.049 0.000 2.117 102 M HA -0.140 4.339 4.480 -0.001 0.000 0.262 102 M C 2.208 178.466 176.300 -0.070 0.000 1.065 102 M CA 1.139 56.381 55.300 -0.096 0.000 1.114 102 M CB -0.158 32.265 32.600 -0.296 0.000 1.361 102 M HN -0.045 nan 8.290 nan 0.000 0.408 103 V N -0.309 119.602 119.914 -0.005 0.000 2.427 103 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 103 V C 2.075 178.211 176.094 0.070 0.000 1.051 103 V CA 1.687 63.987 62.300 0.000 0.000 1.048 103 V CB -0.776 31.047 31.823 0.000 0.000 0.666 103 V HN 0.373 nan 8.190 nan 0.000 0.456 104 F N 0.693 120.634 119.950 -0.015 0.000 2.134 104 F HA -0.225 4.301 4.527 -0.002 0.000 0.299 104 F C 2.563 178.386 175.800 0.038 0.000 1.097 104 F CA 2.338 60.351 58.000 0.022 0.000 1.264 104 F CB -0.153 38.879 39.000 0.053 0.000 1.001 104 F HN 0.124 nan 8.300 nan 0.000 0.479 105 Q N 0.090 120.081 119.800 0.317 0.000 2.049 105 Q HA -0.186 4.154 4.340 -0.001 0.000 0.198 105 Q C 2.005 178.059 176.000 0.089 0.000 0.971 105 Q CA 2.034 57.980 55.803 0.238 0.000 0.833 105 Q CB -0.108 28.799 28.738 0.282 0.000 0.896 105 Q HN 0.626 nan 8.270 nan 0.000 0.434 106 M N -2.418 117.190 119.600 0.014 0.000 2.313 106 M HA 0.389 4.868 4.480 -0.001 0.000 0.273 106 M C 0.341 176.620 176.300 -0.035 0.000 1.049 106 M CA 0.575 55.866 55.300 -0.014 0.000 1.004 106 M CB 1.400 33.970 32.600 -0.050 0.000 1.461 106 M HN 0.112 nan 8.290 nan 0.000 0.514 107 G N 2.128 110.896 108.800 -0.053 0.000 2.705 107 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.686 107 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.686 107 G C -0.069 174.801 174.900 -0.050 0.000 1.285 107 G CA 0.067 45.133 45.100 -0.058 0.000 0.800 107 G HN 0.585 nan 8.290 nan 0.000 0.611 108 E N -0.215 119.957 120.200 -0.046 0.000 2.085 108 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 108 E C 2.419 179.005 176.600 -0.022 0.000 0.994 108 E CA 2.077 58.454 56.400 -0.039 0.000 0.801 108 E CB -0.190 29.486 29.700 -0.039 0.000 0.743 108 E HN 0.621 nan 8.360 nan 0.000 0.453 109 T N -0.056 114.488 114.554 -0.015 0.000 2.708 109 T HA -0.104 4.245 4.350 -0.001 0.000 0.266 109 T C 1.685 176.402 174.700 0.028 0.000 1.037 109 T CA 1.270 63.372 62.100 0.003 0.000 1.146 109 T CB -0.639 68.229 68.868 -0.000 0.000 0.865 109 T HN 0.424 nan 8.240 nan 0.000 0.435 110 G N 1.170 109.985 108.800 0.025 0.000 2.459 110 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.217 110 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.217 110 G C 1.712 176.675 174.900 0.105 0.000 1.183 110 G CA 1.062 46.206 45.100 0.074 0.000 0.776 110 G HN 0.436 nan 8.290 nan 0.000 0.552 111 V N 1.712 121.601 119.914 -0.041 0.000 2.343 111 V HA -0.133 3.986 4.120 -0.001 0.000 0.247 111 V C 3.318 179.430 176.094 0.030 0.000 1.051 111 V CA 1.917 64.131 62.300 -0.143 0.000 1.036 111 V CB -0.952 30.741 31.823 -0.216 0.000 0.654 111 V HN 0.477 nan 8.190 nan 0.000 0.451 112 A N 0.612 123.454 122.820 0.038 0.000 2.131 112 A HA -0.075 4.244 4.320 -0.001 0.000 0.220 112 A C 2.273 179.915 177.584 0.097 0.000 1.158 112 A CA 1.612 53.680 52.037 0.052 0.000 0.665 112 A CB -0.924 18.091 19.000 0.025 0.000 0.795 112 A HN 0.568 nan 8.150 nan 0.000 0.460 113 G N -1.817 107.076 108.800 0.154 0.000 2.598 113 G HA2 0.064 4.023 3.960 -0.001 0.000 0.215 113 G HA3 0.064 4.023 3.960 -0.001 0.000 0.215 113 G C 0.393 175.385 174.900 0.153 0.000 1.131 113 G CA 0.059 45.242 45.100 0.139 0.000 0.785 113 G HN 0.378 nan 8.290 nan 0.000 0.539 114 F N 2.371 122.300 119.950 -0.035 0.000 2.833 114 F HA 0.238 4.764 4.527 -0.002 0.000 0.327 114 F C 1.996 177.774 175.800 -0.036 0.000 1.184 114 F CA -0.619 57.360 58.000 -0.035 0.000 1.328 114 F CB -0.642 38.321 39.000 -0.062 0.000 1.440 114 F HN -0.075 nan 8.300 nan 0.000 0.569 115 T N -0.439 114.161 114.554 0.077 0.000 2.592 115 T HA -0.285 4.065 4.350 -0.001 0.000 0.267 115 T C 2.026 176.740 174.700 0.023 0.000 1.060 115 T CA 1.989 64.112 62.100 0.038 0.000 1.167 115 T CB -0.095 68.778 68.868 0.009 0.000 0.863 115 T HN 0.352 nan 8.240 nan 0.000 0.431 116 N N 0.976 119.679 118.700 0.006 0.000 2.120 116 N HA -0.028 4.711 4.740 -0.001 0.000 0.188 116 N C 2.210 177.723 175.510 0.006 0.000 1.024 116 N CA 1.099 54.147 53.050 -0.004 0.000 0.852 116 N CB -0.560 37.916 38.487 -0.019 0.000 1.003 116 N HN 0.307 nan 8.380 nan 0.000 0.424 117 S N 1.390 117.114 115.700 0.041 0.000 2.368 117 S HA 0.033 4.502 4.470 -0.001 0.000 0.225 117 S C 2.181 176.769 174.600 -0.019 0.000 1.030 117 S CA 0.569 58.790 58.200 0.035 0.000 0.999 117 S CB -0.251 63.027 63.200 0.130 0.000 0.844 117 S HN 0.232 nan 8.310 nan 0.000 0.459 118 L N 1.044 122.270 121.223 0.006 0.000 2.046 118 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 118 L C 2.745 179.601 176.870 -0.023 0.000 1.077 118 L CA 1.361 56.191 54.840 -0.016 0.000 0.747 118 L CB -0.442 41.627 42.059 0.017 0.000 0.896 118 L HN 0.253 nan 8.230 nan 0.000 0.432 119 R N 0.206 120.694 120.500 -0.019 0.000 2.081 119 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 119 R C 2.335 178.598 176.300 -0.061 0.000 1.131 119 R CA 1.534 57.614 56.100 -0.033 0.000 0.960 119 R CB -0.149 30.135 30.300 -0.027 0.000 0.856 119 R HN 0.265 nan 8.270 nan 0.000 0.436 120 M N 0.332 119.894 119.600 -0.063 0.000 2.159 120 M HA -0.161 4.318 4.480 -0.001 0.000 0.263 120 M C 2.179 178.397 176.300 -0.137 0.000 1.063 120 M CA 1.509 56.752 55.300 -0.096 0.000 1.110 120 M CB -0.113 32.447 32.600 -0.068 0.000 1.374 120 M HN 0.193 nan 8.290 nan 0.000 0.411 121 L N -0.487 120.683 121.223 -0.089 0.000 2.056 121 L HA -0.226 4.113 4.340 -0.001 0.000 0.207 121 L C 2.613 179.435 176.870 -0.081 0.000 1.078 121 L CA 1.347 56.164 54.840 -0.039 0.000 0.749 121 L CB -0.632 41.415 42.059 -0.020 0.000 0.901 121 L HN 0.389 nan 8.230 nan 0.000 0.433 122 Q N 0.031 119.795 119.800 -0.059 0.000 2.170 122 Q HA -0.247 4.092 4.340 -0.001 0.000 0.203 122 Q C 1.982 177.907 176.000 -0.124 0.000 0.976 122 Q CA 1.451 57.224 55.803 -0.050 0.000 0.858 122 Q CB 0.092 28.815 28.738 -0.025 0.000 0.907 122 Q HN 0.533 nan 8.270 nan 0.000 0.433 123 Q N -0.201 119.490 119.800 -0.182 0.000 2.444 123 Q HA 0.004 4.344 4.340 -0.001 0.000 0.206 123 Q C -0.373 175.398 176.000 -0.382 0.000 0.948 123 Q CA 0.316 55.988 55.803 -0.218 0.000 0.946 123 Q CB 0.424 29.056 28.738 -0.175 0.000 1.027 123 Q HN 0.230 nan 8.270 nan 0.000 0.513 124 K N 0.166 120.174 120.400 -0.654 0.000 3.192 124 K HA -0.192 4.127 4.320 -0.001 0.000 0.278 124 K C -0.626 175.165 176.600 -1.349 0.000 1.164 124 K CA 0.515 55.956 56.287 -1.411 0.000 0.816 124 K CB -1.333 30.641 32.500 -0.877 0.000 1.256 124 K HN 0.249 nan 8.250 nan 0.000 0.497 125 R N 0.487 120.522 120.500 -0.776 0.000 3.171 125 R HA 0.091 4.430 4.340 -0.001 0.000 0.241 125 R C 0.764 176.926 176.300 -0.230 0.000 1.421 125 R CA -0.307 55.540 56.100 -0.422 0.000 1.444 125 R CB -0.192 29.970 30.300 -0.229 0.000 1.247 125 R HN 0.271 nan 8.270 nan 0.000 0.636 126 W N 0.851 122.152 121.300 0.001 0.000 2.315 126 W HA -0.210 4.450 4.660 0.000 0.000 0.323 126 W C 1.342 177.871 176.519 0.018 0.000 1.233 126 W CA 0.505 57.859 57.345 0.016 0.000 1.267 126 W CB -0.168 29.312 29.460 0.033 0.000 1.160 126 W HN 0.349 nan 8.180 nan 0.000 0.474 127 D N 0.267 120.798 120.400 0.219 0.000 2.144 127 D HA -0.157 4.482 4.640 -0.001 0.000 0.199 127 D C 1.798 178.147 176.300 0.081 0.000 0.984 127 D CA 1.655 55.734 54.000 0.131 0.000 0.834 127 D CB -0.552 40.303 40.800 0.092 0.000 0.955 127 D HN 0.326 nan 8.370 nan 0.000 0.465 128 E N 0.592 120.820 120.200 0.047 0.000 2.072 128 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 128 E C 2.119 178.735 176.600 0.027 0.000 0.985 128 E CA 1.068 57.479 56.400 0.017 0.000 0.801 128 E CB -0.107 29.583 29.700 -0.017 0.000 0.750 128 E HN 0.212 nan 8.360 nan 0.000 0.452 129 A N 1.521 124.367 122.820 0.043 0.000 1.933 129 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 129 A C 2.401 180.028 177.584 0.072 0.000 1.175 129 A CA 1.702 53.763 52.037 0.040 0.000 0.628 129 A CB -0.710 18.316 19.000 0.043 0.000 0.814 129 A HN 0.295 nan 8.150 nan 0.000 0.444 130 A N -0.686 122.199 122.820 0.109 0.000 1.902 130 A HA 0.001 4.320 4.320 -0.001 0.000 0.217 130 A C 2.243 179.863 177.584 0.059 0.000 1.181 130 A CA 1.766 53.876 52.037 0.121 0.000 0.623 130 A CB -0.888 18.192 19.000 0.133 0.000 0.818 130 A HN 0.371 nan 8.150 nan 0.000 0.443 131 V N 1.025 120.958 119.914 0.031 0.000 2.307 131 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 131 V C 2.509 178.593 176.094 -0.016 0.000 1.045 131 V CA 2.137 64.429 62.300 -0.014 0.000 1.024 131 V CB -0.856 30.961 31.823 -0.009 0.000 0.651 131 V HN 0.743 nan 8.190 nan 0.000 0.449 132 N N 0.129 118.838 118.700 0.016 0.000 2.120 132 N HA -0.135 4.605 4.740 -0.001 0.000 0.188 132 N C 1.890 177.451 175.510 0.084 0.000 1.024 132 N CA 1.387 54.453 53.050 0.026 0.000 0.852 132 N CB -0.077 38.424 38.487 0.025 0.000 1.003 132 N HN 0.421 nan 8.380 nan 0.000 0.424 133 L N 0.804 122.120 121.223 0.156 0.000 2.131 133 L HA -0.116 4.223 4.340 -0.001 0.000 0.210 133 L C 2.493 179.561 176.870 0.330 0.000 1.092 133 L CA 1.083 56.136 54.840 0.355 0.000 0.759 133 L CB -0.331 41.977 42.059 0.415 0.000 0.903 133 L HN 0.180 nan 8.230 nan 0.000 0.435 134 A N -0.577 122.261 122.820 0.029 0.000 2.066 134 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 134 A C 1.339 178.798 177.584 -0.208 0.000 1.157 134 A CA 0.759 52.583 52.037 -0.356 0.000 0.670 134 A CB -0.207 18.351 19.000 -0.736 0.000 0.804 134 A HN 0.251 nan 8.150 nan 0.000 0.453 135 K N 1.907 122.276 120.400 -0.051 0.000 2.480 135 K HA 0.207 4.526 4.320 -0.001 0.000 0.241 135 K C -0.583 176.043 176.600 0.043 0.000 1.261 135 K CA 0.281 56.561 56.287 -0.012 0.000 1.193 135 K CB -0.310 32.173 32.500 -0.029 0.000 1.598 135 K HN 0.519 nan 8.250 nan 0.000 0.278 136 S N -1.031 114.755 115.700 0.144 0.000 2.570 136 S HA 0.284 4.754 4.470 -0.001 0.000 0.270 136 S C 0.581 175.334 174.600 0.255 0.000 1.149 136 S CA -1.144 57.168 58.200 0.187 0.000 0.837 136 S CB 2.208 65.642 63.200 0.390 0.000 1.124 136 S HN 0.495 nan 8.310 nan 0.000 0.465 137 R N -0.059 120.570 120.500 0.215 0.000 2.096 137 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 137 R C 1.829 178.309 176.300 0.301 0.000 1.127 137 R CA 1.989 58.214 56.100 0.209 0.000 0.968 137 R CB -0.468 29.938 30.300 0.176 0.000 0.861 137 R HN 0.800 nan 8.270 nan 0.000 0.440 138 W N 0.633 122.067 121.300 0.223 0.000 2.317 138 W HA -0.318 4.342 4.660 0.000 0.000 0.318 138 W C 1.858 178.509 176.519 0.220 0.000 1.227 138 W CA 1.991 59.481 57.345 0.243 0.000 1.269 138 W CB -0.925 28.755 29.460 0.366 0.000 1.155 138 W HN 0.219 nan 8.180 nan 0.000 0.484 139 Y N 1.388 121.679 120.300 -0.015 0.000 2.242 139 Y HA -0.172 4.378 4.550 -0.001 0.000 0.291 139 Y C 2.132 177.943 175.900 -0.148 0.000 1.137 139 Y CA 2.632 60.557 58.100 -0.292 0.000 1.181 139 Y CB -0.908 37.487 38.460 -0.108 0.000 0.989 139 Y HN 0.030 nan 8.280 nan 0.000 0.527 140 N N -0.669 118.081 118.700 0.084 0.000 2.244 140 N HA -0.164 4.576 4.740 -0.001 0.000 0.183 140 N C 1.650 177.114 175.510 -0.077 0.000 1.016 140 N CA 1.225 54.277 53.050 0.003 0.000 0.866 140 N CB -0.022 38.524 38.487 0.098 0.000 0.980 140 N HN 0.347 nan 8.380 nan 0.000 0.430 141 Q N -0.439 119.338 119.800 -0.037 0.000 2.163 141 Q HA 0.040 4.380 4.340 -0.001 0.000 0.198 141 Q C 0.513 176.457 176.000 -0.094 0.000 0.954 141 Q CA 1.072 56.855 55.803 -0.034 0.000 0.851 141 Q CB 0.030 28.792 28.738 0.040 0.000 0.928 141 Q HN 0.412 nan 8.270 nan 0.000 0.459 142 T N -1.834 112.617 114.554 -0.172 0.000 3.410 142 T HA 0.308 4.657 4.350 -0.001 0.000 0.328 142 T C -2.377 172.088 174.700 -0.392 0.000 1.567 142 T CA -1.620 60.357 62.100 -0.205 0.000 1.626 142 T CB 1.384 70.197 68.868 -0.092 0.000 0.939 142 T HN -0.121 nan 8.240 nan 0.000 0.656 143 P HA -0.066 nan 4.420 nan 0.000 0.216 143 P C 1.293 178.315 177.300 -0.463 0.000 1.153 143 P CA 1.045 63.730 63.100 -0.692 0.000 0.848 143 P CB 0.203 31.508 31.700 -0.660 0.000 0.787 144 N N -0.368 118.160 118.700 -0.287 0.000 2.188 144 N HA -0.118 4.621 4.740 -0.001 0.000 0.184 144 N C 1.983 177.387 175.510 -0.176 0.000 1.018 144 N CA 0.816 53.747 53.050 -0.197 0.000 0.858 144 N CB -0.617 37.786 38.487 -0.139 0.000 0.989 144 N HN 0.154 nan 8.380 nan 0.000 0.426 145 R N 0.966 121.370 120.500 -0.161 0.000 2.073 145 R HA 0.052 4.391 4.340 -0.001 0.000 0.229 145 R C 1.970 178.203 176.300 -0.111 0.000 1.120 145 R CA 1.125 57.175 56.100 -0.083 0.000 0.967 145 R CB -0.198 30.104 30.300 0.003 0.000 0.862 145 R HN 0.148 nan 8.270 nan 0.000 0.436 146 A N 1.669 124.274 122.820 -0.357 0.000 1.908 146 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 146 A C 2.001 179.465 177.584 -0.200 0.000 1.181 146 A CA 1.644 53.291 52.037 -0.649 0.000 0.627 146 A CB -0.342 17.878 19.000 -1.300 0.000 0.818 146 A HN 0.337 nan 8.150 nan 0.000 0.445 147 K N -0.643 119.682 120.400 -0.126 0.000 2.097 147 K HA -0.140 4.179 4.320 -0.001 0.000 0.206 147 K C 2.253 178.854 176.600 0.001 0.000 1.049 147 K CA 1.406 57.701 56.287 0.014 0.000 0.933 147 K CB -0.206 32.290 32.500 -0.007 0.000 0.717 147 K HN 0.426 nan 8.250 nan 0.000 0.442 148 R N 0.555 121.015 120.500 -0.067 0.000 2.075 148 R HA -0.076 4.263 4.340 -0.001 0.000 0.232 148 R C 2.359 178.694 176.300 0.058 0.000 1.126 148 R CA 1.123 57.143 56.100 -0.133 0.000 0.963 148 R CB -0.370 29.671 30.300 -0.432 0.000 0.858 148 R HN 0.006 nan 8.270 nan 0.000 0.435 149 V N 1.348 121.366 119.914 0.174 0.000 2.358 149 V HA -0.213 3.907 4.120 -0.001 0.000 0.246 149 V C 2.256 178.486 176.094 0.226 0.000 1.047 149 V CA 1.604 64.045 62.300 0.236 0.000 1.035 149 V CB -0.364 31.724 31.823 0.443 0.000 0.658 149 V HN 0.251 nan 8.190 nan 0.000 0.452 150 I N 0.134 120.913 120.570 0.347 0.000 2.208 150 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 150 I C 2.513 178.773 176.117 0.238 0.000 1.097 150 I CA 1.897 63.431 61.300 0.390 0.000 1.363 150 I CB -0.581 37.604 38.000 0.308 0.000 1.051 150 I HN 0.300 nan 8.210 nan 0.000 0.413 151 T N -0.218 114.412 114.554 0.126 0.000 2.867 151 T HA -0.134 4.216 4.350 -0.001 0.000 0.268 151 T C 1.873 176.576 174.700 0.004 0.000 1.057 151 T CA 1.787 63.924 62.100 0.061 0.000 1.136 151 T CB -0.245 68.640 68.868 0.028 0.000 0.874 151 T HN 0.386 nan 8.240 nan 0.000 0.466 152 T N 1.612 116.151 114.554 -0.025 0.000 2.777 152 T HA -0.011 4.339 4.350 -0.001 0.000 0.266 152 T C 1.528 176.069 174.700 -0.266 0.000 1.040 152 T CA 0.941 62.926 62.100 -0.192 0.000 1.141 152 T CB -0.431 68.290 68.868 -0.246 0.000 0.868 152 T HN 0.271 nan 8.240 nan 0.000 0.444 153 F N 1.294 121.178 119.950 -0.110 0.000 2.186 153 F HA 0.092 4.619 4.527 -0.000 0.000 0.299 153 F C 2.581 178.227 175.800 -0.256 0.000 1.090 153 F CA 0.657 58.560 58.000 -0.161 0.000 1.307 153 F CB -0.391 38.623 39.000 0.024 0.000 1.019 153 F HN -0.027 nan 8.300 nan 0.000 0.489 154 R N -0.136 120.417 120.500 0.089 0.000 2.075 154 R HA -0.140 4.200 4.340 -0.001 0.000 0.232 154 R C 2.096 178.312 176.300 -0.140 0.000 1.126 154 R CA 2.042 58.168 56.100 0.043 0.000 0.963 154 R CB -0.372 29.989 30.300 0.100 0.000 0.858 154 R HN 0.407 nan 8.270 nan 0.000 0.435 155 T N -4.509 109.943 114.554 -0.169 0.000 3.014 155 T HA 0.191 4.541 4.350 -0.001 0.000 0.250 155 T C 1.243 175.768 174.700 -0.293 0.000 1.060 155 T CA 0.497 62.485 62.100 -0.187 0.000 1.040 155 T CB 0.756 69.563 68.868 -0.102 0.000 0.971 155 T HN 0.381 nan 8.240 nan 0.000 0.497 156 G N 1.844 110.406 108.800 -0.397 0.000 2.179 156 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.257 156 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.257 156 G C 0.244 174.925 174.900 -0.366 0.000 1.010 156 G CA 0.886 45.723 45.100 -0.438 0.000 0.736 156 G HN 1.267 nan 8.290 nan 0.000 0.513 157 T N -4.867 109.501 114.554 -0.310 0.000 2.888 157 T HA 0.588 4.937 4.350 -0.001 0.000 0.288 157 T C 0.324 174.884 174.700 -0.234 0.000 1.063 157 T CA -0.527 61.431 62.100 -0.237 0.000 1.010 157 T CB 1.334 70.158 68.868 -0.073 0.000 1.214 157 T HN 0.286 nan 8.240 nan 0.000 0.533 158 W N 0.418 121.718 121.300 -0.000 0.000 3.325 158 W HA 0.244 4.904 4.660 -0.000 0.000 0.370 158 W C 0.847 177.434 176.519 0.114 0.000 1.169 158 W CA -0.588 56.794 57.345 0.063 0.000 1.874 158 W CB 0.137 29.604 29.460 0.012 0.000 1.076 158 W HN 0.736 nan 8.180 nan 0.000 0.684 159 D N 0.827 121.358 120.400 0.219 0.000 2.172 159 D HA -0.238 4.401 4.640 -0.001 0.000 0.196 159 D C 2.183 178.559 176.300 0.126 0.000 0.999 159 D CA 1.722 55.810 54.000 0.146 0.000 0.856 159 D CB -0.605 40.239 40.800 0.072 0.000 0.934 159 D HN 0.228 nan 8.370 nan 0.000 0.453 160 A N -0.515 122.373 122.820 0.114 0.000 2.172 160 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 160 A C 1.339 178.829 177.584 -0.157 0.000 1.154 160 A CA 0.767 52.777 52.037 -0.045 0.000 0.701 160 A CB -0.528 18.396 19.000 -0.126 0.000 0.789 160 A HN 0.276 nan 8.150 nan 0.000 0.465 161 Y N -0.550 119.815 120.300 0.109 0.000 2.444 161 Y HA 0.219 4.768 4.550 -0.001 0.000 0.249 161 Y C 0.384 176.306 175.900 0.038 0.000 1.134 161 Y CA -0.022 58.125 58.100 0.078 0.000 1.261 161 Y CB 0.400 38.922 38.460 0.103 0.000 1.143 161 Y HN 0.053 nan 8.280 nan 0.000 0.523 162 K N 1.625 122.128 120.400 0.172 0.000 2.284 162 K HA 0.174 4.493 4.320 -0.001 0.000 0.287 162 K C -0.223 176.408 176.600 0.052 0.000 1.081 162 K CA 0.203 56.550 56.287 0.100 0.000 0.910 162 K CB 0.461 33.018 32.500 0.096 0.000 1.088 162 K HN 0.169 nan 8.250 nan 0.000 0.478 163 N N 0.264 118.986 118.700 0.037 0.000 2.459 163 N HA -0.121 4.618 4.740 -0.001 0.000 0.251 163 N C -0.179 175.339 175.510 0.013 0.000 1.659 163 N CA 0.485 53.545 53.050 0.017 0.000 3.297 163 N CB -0.711 37.779 38.487 0.006 0.000 1.509 163 N HN 0.241 nan 8.380 nan 0.000 1.133 164 L N 0.000 121.235 121.223 0.020 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.852 54.840 0.019 0.000 0.813 164 L CB 0.000 42.071 42.059 0.021 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502