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 228l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVAQMGETG 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 0.000 175.786 176.300 -0.856 0.000 1.140 1 M CA 0.000 54.760 55.300 -0.900 0.000 0.988 1 M CB 0.000 31.636 32.600 -1.606 0.000 1.302 2 N N 2.312 120.607 118.700 -0.675 0.000 2.934 2 N HA 0.480 5.219 4.740 -0.002 0.000 0.253 2 N C -0.104 175.274 175.510 -0.219 0.000 1.466 2 N CA -0.788 52.088 53.050 -0.289 0.000 0.858 2 N CB 0.312 38.770 38.487 -0.047 0.000 1.459 2 N HN 0.567 nan 8.380 nan 0.000 0.532 3 I N -0.144 120.391 120.570 -0.058 0.000 2.194 3 I HA -0.084 4.085 4.170 -0.002 0.000 0.246 3 I C 1.202 177.189 176.117 -0.217 0.000 1.093 3 I CA 1.465 62.678 61.300 -0.145 0.000 1.355 3 I CB -0.646 37.228 38.000 -0.211 0.000 1.046 3 I HN 0.615 nan 8.210 nan 0.000 0.413 4 F N 0.977 120.882 119.950 -0.074 0.000 2.102 4 F HA -0.184 4.342 4.527 -0.001 0.000 0.298 4 F C 2.534 178.413 175.800 0.132 0.000 1.105 4 F CA 1.946 59.941 58.000 -0.008 0.000 1.239 4 F CB -0.805 38.141 39.000 -0.090 0.000 0.991 4 F HN 0.131 nan 8.300 nan 0.000 0.474 5 E N -0.225 120.071 120.200 0.160 0.000 2.110 5 E HA -0.258 4.091 4.350 -0.002 0.000 0.193 5 E C 2.217 178.796 176.600 -0.035 0.000 0.988 5 E CA 1.296 57.720 56.400 0.040 0.000 0.804 5 E CB -0.288 29.355 29.700 -0.095 0.000 0.745 5 E HN 0.419 nan 8.360 nan 0.000 0.458 6 M N 0.682 120.183 119.600 -0.166 0.000 2.067 6 M HA -0.179 4.300 4.480 -0.002 0.000 0.260 6 M C 2.134 178.401 176.300 -0.055 0.000 1.069 6 M CA 1.540 56.661 55.300 -0.297 0.000 1.117 6 M CB -0.023 32.332 32.600 -0.409 0.000 1.334 6 M HN 0.137 nan 8.290 nan 0.000 0.407 7 L N -0.228 121.029 121.223 0.056 0.000 2.201 7 L HA -0.186 4.153 4.340 -0.002 0.000 0.212 7 L C 2.595 179.529 176.870 0.107 0.000 1.105 7 L CA 1.038 55.968 54.840 0.149 0.000 0.775 7 L CB -0.541 41.691 42.059 0.289 0.000 0.913 7 L HN 0.363 nan 8.230 nan 0.000 0.440 8 R N 0.698 121.271 120.500 0.123 0.000 2.115 8 R HA -0.132 4.207 4.340 -0.002 0.000 0.230 8 R C 2.030 178.341 176.300 0.020 0.000 1.111 8 R CA 1.425 57.523 56.100 -0.003 0.000 0.976 8 R CB -0.313 30.021 30.300 0.055 0.000 0.870 8 R HN 0.270 nan 8.270 nan 0.000 0.445 9 I N 0.436 121.052 120.570 0.076 0.000 2.286 9 I HA -0.206 3.963 4.170 -0.002 0.000 0.245 9 I C 1.365 177.555 176.117 0.121 0.000 1.104 9 I CA 1.300 62.666 61.300 0.111 0.000 1.397 9 I CB -0.184 37.941 38.000 0.209 0.000 1.072 9 I HN 0.195 nan 8.210 nan 0.000 0.417 10 D N 0.389 120.885 120.400 0.161 0.000 2.183 10 D HA -0.118 4.521 4.640 -0.002 0.000 0.203 10 D C 1.999 178.352 176.300 0.088 0.000 0.969 10 D CA 1.058 55.149 54.000 0.152 0.000 0.842 10 D CB 0.007 40.933 40.800 0.210 0.000 0.957 10 D HN 0.332 nan 8.370 nan 0.000 0.484 11 E N -0.008 120.224 120.200 0.052 0.000 2.431 11 E HA 0.230 4.579 4.350 -0.002 0.000 0.200 11 E C 1.306 177.899 176.600 -0.012 0.000 0.995 11 E CA 0.361 56.781 56.400 0.033 0.000 0.915 11 E CB 0.940 30.645 29.700 0.008 0.000 0.930 11 E HN 0.174 nan 8.360 nan 0.000 0.496 12 G N 1.728 110.504 108.800 -0.040 0.000 2.796 12 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.226 12 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.226 12 G C -0.933 173.907 174.900 -0.099 0.000 1.381 12 G CA -0.112 44.946 45.100 -0.071 0.000 0.867 12 G HN 0.175 nan 8.290 nan 0.000 0.552 13 L N -0.153 121.009 121.223 -0.101 0.000 2.438 13 L HA 0.897 5.236 4.340 -0.002 0.000 0.270 13 L C -0.190 176.627 176.870 -0.089 0.000 0.972 13 L CA -0.746 54.044 54.840 -0.085 0.000 0.831 13 L CB 1.826 43.844 42.059 -0.069 0.000 1.273 13 L HN 0.828 nan 8.230 nan 0.000 0.405 14 R N 5.529 125.998 120.500 -0.052 0.000 2.538 14 R HA 0.475 4.814 4.340 -0.002 0.000 0.292 14 R C -0.066 176.276 176.300 0.070 0.000 1.008 14 R CA -0.666 55.404 56.100 -0.049 0.000 0.896 14 R CB 1.780 31.928 30.300 -0.254 0.000 1.187 14 R HN 0.700 nan 8.270 nan 0.000 0.440 15 L N 1.874 123.125 121.223 0.047 0.000 2.592 15 L HA 0.104 4.443 4.340 -0.002 0.000 0.227 15 L C 0.446 177.365 176.870 0.081 0.000 1.127 15 L CA 0.332 55.208 54.840 0.060 0.000 0.884 15 L CB -0.349 41.729 42.059 0.031 0.000 1.065 15 L HN 0.406 nan 8.230 nan 0.000 0.457 16 K N 0.558 121.026 120.400 0.113 0.000 2.328 16 K HA 0.415 4.734 4.320 -0.002 0.000 0.246 16 K C -0.487 176.238 176.600 0.208 0.000 0.955 16 K CA -0.922 55.438 56.287 0.122 0.000 0.817 16 K CB 1.466 34.019 32.500 0.088 0.000 1.208 16 K HN -0.141 nan 8.250 nan 0.000 0.432 17 I N 3.091 123.755 120.570 0.157 0.000 2.775 17 I HA -0.050 4.119 4.170 -0.002 0.000 0.290 17 I C -0.067 176.218 176.117 0.280 0.000 1.203 17 I CA 0.365 61.766 61.300 0.169 0.000 1.433 17 I CB -0.291 37.759 38.000 0.083 0.000 1.354 17 I HN 0.728 nan 8.210 nan 0.000 0.579 18 Y N 4.638 125.036 120.300 0.163 0.000 2.677 18 Y HA 0.635 5.184 4.550 -0.002 0.000 0.334 18 Y C -1.240 174.733 175.900 0.122 0.000 1.154 18 Y CA -1.581 56.597 58.100 0.130 0.000 1.070 18 Y CB 0.967 39.469 38.460 0.070 0.000 1.294 18 Y HN 0.265 nan 8.280 nan 0.000 0.475 19 K N 2.098 122.600 120.400 0.170 0.000 2.206 19 K HA 0.234 4.553 4.320 -0.002 0.000 0.264 19 K C -0.952 175.687 176.600 0.065 0.000 0.967 19 K CA -0.882 55.370 56.287 -0.060 0.000 0.844 19 K CB 1.264 33.679 32.500 -0.143 0.000 1.099 19 K HN 0.820 nan 8.250 nan 0.000 0.441 20 D N 0.644 121.012 120.400 -0.053 0.000 2.398 20 D HA -0.082 4.557 4.640 -0.002 0.000 0.264 20 D C 1.156 177.466 176.300 0.017 0.000 1.263 20 D CA -0.168 53.875 54.000 0.072 0.000 1.037 20 D CB 0.016 40.847 40.800 0.051 0.000 1.101 20 D HN 0.568 nan 8.370 nan 0.000 0.551 21 T N -3.093 111.479 114.554 0.030 0.000 2.929 21 T HA -0.130 4.219 4.350 -0.002 0.000 0.271 21 T C 1.001 175.648 174.700 -0.089 0.000 1.085 21 T CA 0.903 62.995 62.100 -0.013 0.000 1.125 21 T CB -0.229 68.646 68.868 0.011 0.000 0.874 21 T HN 0.406 nan 8.240 nan 0.000 0.494 22 E N 0.808 120.905 120.200 -0.172 0.000 2.474 22 E HA 0.259 4.608 4.350 -0.002 0.000 0.195 22 E C 1.559 177.793 176.600 -0.610 0.000 1.039 22 E CA 0.503 56.680 56.400 -0.373 0.000 0.881 22 E CB 0.179 29.604 29.700 -0.458 0.000 0.970 22 E HN 0.727 nan 8.360 nan 0.000 0.486 23 G N 1.353 109.899 108.800 -0.423 0.000 2.136 23 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.242 23 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.242 23 G C -0.314 174.335 174.900 -0.419 0.000 0.989 23 G CA -0.021 44.855 45.100 -0.373 0.000 0.682 23 G HN 0.139 nan 8.290 nan 0.000 0.522 24 Y N -0.479 119.704 120.300 -0.194 0.000 2.310 24 Y HA 0.620 5.169 4.550 -0.002 0.000 0.326 24 Y C 0.791 176.524 175.900 -0.278 0.000 1.151 24 Y CA -1.956 56.005 58.100 -0.231 0.000 1.195 24 Y CB 0.471 38.861 38.460 -0.117 0.000 1.210 24 Y HN 0.163 nan 8.280 nan 0.000 0.483 25 Y N 1.522 121.873 120.300 0.085 0.000 2.632 25 Y HA 0.235 4.784 4.550 -0.002 0.000 0.329 25 Y C 0.655 176.468 175.900 -0.145 0.000 1.174 25 Y CA 0.323 58.393 58.100 -0.051 0.000 1.469 25 Y CB 0.067 38.516 38.460 -0.019 0.000 1.242 25 Y HN 0.537 nan 8.280 nan 0.000 0.540 26 T N 4.449 118.883 114.554 -0.200 0.000 2.841 26 T HA 0.716 5.065 4.350 -0.002 0.000 0.296 26 T C -1.201 173.268 174.700 -0.385 0.000 1.166 26 T CA -0.745 61.143 62.100 -0.354 0.000 1.007 26 T CB 2.084 70.561 68.868 -0.651 0.000 1.253 26 T HN 0.521 nan 8.240 nan 0.000 0.511 27 I N -0.693 119.826 120.570 -0.085 0.000 3.066 27 I HA 0.532 4.702 4.170 -0.002 0.000 0.307 27 I C 0.554 176.825 176.117 0.255 0.000 1.366 27 I CA 0.278 61.673 61.300 0.159 0.000 0.972 27 I CB 1.584 39.666 38.000 0.137 0.000 1.307 27 I HN 0.920 nan 8.210 nan 0.000 0.470 28 G N 4.269 113.216 108.800 0.246 0.000 2.561 28 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.289 28 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.289 28 G C -0.173 174.791 174.900 0.107 0.000 1.169 28 G CA 0.415 45.596 45.100 0.136 0.000 0.980 28 G HN 0.692 nan 8.290 nan 0.000 0.550 29 I N 2.654 123.224 120.570 -0.000 0.000 2.448 29 I HA 0.495 4.664 4.170 -0.002 0.000 0.284 29 I C 1.355 177.453 176.117 -0.032 0.000 1.135 29 I CA 0.893 62.093 61.300 -0.167 0.000 1.207 29 I CB 0.368 37.938 38.000 -0.715 0.000 1.548 29 I HN 1.813 nan 8.210 nan 0.000 0.543 30 G N 2.491 111.367 108.800 0.126 0.000 2.198 30 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.260 30 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.260 30 G C 0.175 175.154 174.900 0.132 0.000 1.025 30 G CA -0.007 45.182 45.100 0.149 0.000 0.769 30 G HN 0.713 nan 8.290 nan 0.000 0.507 31 H N -0.283 118.828 119.070 0.067 0.000 2.846 31 H HA 0.526 5.081 4.556 -0.002 0.000 0.278 31 H C 0.727 176.066 175.328 0.018 0.000 1.117 31 H CA -0.773 55.310 56.048 0.058 0.000 1.406 31 H CB 0.374 30.177 29.762 0.070 0.000 1.445 31 H HN 0.376 nan 8.280 nan 0.000 0.469 32 L N 5.508 126.509 121.223 -0.369 0.000 2.499 32 L HA 0.029 4.368 4.340 -0.002 0.000 0.273 32 L C -0.082 176.612 176.870 -0.294 0.000 1.195 32 L CA 0.538 55.224 54.840 -0.255 0.000 0.882 32 L CB 0.283 42.228 42.059 -0.190 0.000 1.133 32 L HN 0.869 nan 8.230 nan 0.000 0.483 33 L N 2.989 124.157 121.223 -0.091 0.000 2.269 33 L HA 0.263 4.602 4.340 -0.002 0.000 0.200 33 L C 0.767 177.625 176.870 -0.020 0.000 1.069 33 L CA 0.751 55.589 54.840 -0.004 0.000 0.804 33 L CB 0.110 42.211 42.059 0.070 0.000 0.987 33 L HN 0.814 nan 8.230 nan 0.000 0.468 34 T N -1.864 112.684 114.554 -0.010 0.000 2.827 34 T HA 0.193 4.542 4.350 -0.002 0.000 0.328 34 T C -0.638 174.004 174.700 -0.097 0.000 1.598 34 T CA -0.644 61.432 62.100 -0.041 0.000 1.043 34 T CB 1.402 70.284 68.868 0.025 0.000 1.447 34 T HN 0.021 nan 8.240 nan 0.000 0.491 35 K N 1.035 121.300 120.400 -0.225 0.000 2.374 35 K HA 0.233 4.552 4.320 -0.002 0.000 0.196 35 K C 0.873 177.448 176.600 -0.041 0.000 1.023 35 K CA -0.126 55.907 56.287 -0.424 0.000 1.103 35 K CB 0.448 32.517 32.500 -0.719 0.000 0.848 35 K HN 0.443 nan 8.250 nan 0.000 0.528 36 S N 2.189 117.911 115.700 0.038 0.000 2.564 36 S HA 0.127 4.596 4.470 -0.002 0.000 0.278 36 S C -1.762 172.962 174.600 0.206 0.000 1.333 36 S CA -1.376 56.884 58.200 0.101 0.000 1.048 36 S CB 0.713 63.956 63.200 0.071 0.000 0.900 36 S HN -0.057 nan 8.310 nan 0.000 0.505 37 P HA 0.067 nan 4.420 nan 0.000 0.242 37 P C 0.055 177.538 177.300 0.305 0.000 1.197 37 P CA 0.265 63.487 63.100 0.204 0.000 0.765 37 P CB -0.182 31.589 31.700 0.117 0.000 0.936 38 S N 0.078 115.922 115.700 0.240 0.000 2.438 38 S HA 0.217 4.686 4.470 -0.002 0.000 0.293 38 S C 1.068 175.639 174.600 -0.048 0.000 1.141 38 S CA -0.784 57.493 58.200 0.129 0.000 1.080 38 S CB 0.246 63.475 63.200 0.050 0.000 0.978 38 S HN -0.077 nan 8.310 nan 0.000 0.479 39 L N 4.331 125.442 121.223 -0.187 0.000 2.046 39 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 39 L C 1.819 178.493 176.870 -0.327 0.000 1.077 39 L CA 1.435 55.943 54.840 -0.554 0.000 0.747 39 L CB -0.617 41.273 42.059 -0.282 0.000 0.896 39 L HN 0.708 nan 8.230 nan 0.000 0.432 40 N N 0.365 118.971 118.700 -0.156 0.000 2.084 40 N HA -0.164 4.575 4.740 -0.002 0.000 0.190 40 N C 1.816 177.270 175.510 -0.094 0.000 1.030 40 N CA 1.578 54.567 53.050 -0.102 0.000 0.849 40 N CB -0.344 38.112 38.487 -0.052 0.000 1.012 40 N HN 0.381 nan 8.380 nan 0.000 0.423 41 A N 0.892 123.667 122.820 -0.076 0.000 1.908 41 A HA -0.056 4.263 4.320 -0.002 0.000 0.218 41 A C 2.357 179.900 177.584 -0.068 0.000 1.181 41 A CA 2.136 54.145 52.037 -0.047 0.000 0.627 41 A CB -0.897 18.098 19.000 -0.008 0.000 0.818 41 A HN 0.339 nan 8.150 nan 0.000 0.445 42 A N -0.481 122.251 122.820 -0.147 0.000 1.902 42 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 42 A C 2.113 179.626 177.584 -0.117 0.000 1.181 42 A CA 1.843 53.787 52.037 -0.155 0.000 0.623 42 A CB -0.409 18.353 19.000 -0.397 0.000 0.818 42 A HN 0.531 nan 8.150 nan 0.000 0.443 43 K N -0.550 119.763 120.400 -0.145 0.000 2.148 43 K HA -0.074 4.245 4.320 -0.002 0.000 0.204 43 K C 2.376 178.947 176.600 -0.048 0.000 1.050 43 K CA 1.213 57.448 56.287 -0.087 0.000 0.942 43 K CB -0.127 32.322 32.500 -0.086 0.000 0.724 43 K HN 0.445 nan 8.250 nan 0.000 0.446 44 S N 0.677 116.349 115.700 -0.047 0.000 2.371 44 S HA -0.099 4.370 4.470 -0.002 0.000 0.224 44 S C 1.702 176.296 174.600 -0.010 0.000 1.029 44 S CA 0.982 59.167 58.200 -0.025 0.000 0.978 44 S CB 0.004 63.190 63.200 -0.023 0.000 0.833 44 S HN 0.199 nan 8.310 nan 0.000 0.466 45 E N 0.945 121.141 120.200 -0.007 0.000 2.106 45 E HA -0.086 4.263 4.350 -0.002 0.000 0.192 45 E C 2.058 178.675 176.600 0.028 0.000 0.984 45 E CA 0.644 57.054 56.400 0.016 0.000 0.806 45 E CB -0.522 29.194 29.700 0.026 0.000 0.750 45 E HN 0.443 nan 8.360 nan 0.000 0.458 46 L N 2.037 123.270 121.223 0.018 0.000 1.989 46 L HA -0.192 4.147 4.340 -0.002 0.000 0.211 46 L C 1.540 178.416 176.870 0.009 0.000 1.071 46 L CA 1.972 56.826 54.840 0.023 0.000 0.749 46 L CB -0.492 41.575 42.059 0.014 0.000 0.890 46 L HN -0.077 nan 8.230 nan 0.000 0.431 47 D N -0.440 119.961 120.400 0.001 0.000 2.178 47 D HA -0.228 4.411 4.640 -0.002 0.000 0.201 47 D C 2.100 178.401 176.300 0.000 0.000 0.980 47 D CA 1.432 55.431 54.000 -0.002 0.000 0.842 47 D CB -0.114 40.682 40.800 -0.005 0.000 0.948 47 D HN 0.470 nan 8.370 nan 0.000 0.472 48 K N 0.899 121.301 120.400 0.005 0.000 2.097 48 K HA -0.062 4.257 4.320 -0.002 0.000 0.205 48 K C 1.976 178.581 176.600 0.009 0.000 1.050 48 K CA 1.281 57.572 56.287 0.007 0.000 0.938 48 K CB -0.007 32.499 32.500 0.011 0.000 0.718 48 K HN 0.012 nan 8.250 nan 0.000 0.442 49 A N 0.974 123.802 122.820 0.013 0.000 1.930 49 A HA -0.057 4.262 4.320 -0.002 0.000 0.217 49 A C 1.946 179.517 177.584 -0.021 0.000 1.175 49 A CA 1.135 53.173 52.037 0.002 0.000 0.627 49 A CB -0.260 18.744 19.000 0.007 0.000 0.815 49 A HN 0.321 nan 8.150 nan 0.000 0.443 50 I N -1.727 118.833 120.570 -0.017 0.000 3.035 50 I HA 0.148 4.317 4.170 -0.002 0.000 0.271 50 I C 1.710 177.821 176.117 -0.010 0.000 1.190 50 I CA 1.329 62.618 61.300 -0.018 0.000 1.472 50 I CB -1.325 36.667 38.000 -0.014 0.000 1.116 50 I HN 0.519 nan 8.210 nan 0.000 0.443 51 G N 2.896 111.692 108.800 -0.006 0.000 2.140 51 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.211 51 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.211 51 G C 0.303 175.201 174.900 -0.004 0.000 1.013 51 G CA 0.341 45.439 45.100 -0.004 0.000 0.705 51 G HN 0.618 nan 8.290 nan 0.000 0.508 52 R N -1.994 118.504 120.500 -0.004 0.000 2.741 52 R HA 0.405 4.744 4.340 -0.002 0.000 0.276 52 R C -1.325 174.973 176.300 -0.003 0.000 1.028 52 R CA -0.763 55.335 56.100 -0.003 0.000 0.865 52 R CB -0.004 30.295 30.300 -0.003 0.000 1.268 52 R HN 0.062 nan 8.270 nan 0.000 0.475 53 N N 0.758 119.455 118.700 -0.004 0.000 2.401 53 N HA 0.096 4.835 4.740 -0.002 0.000 0.255 53 N C 0.430 175.938 175.510 -0.003 0.000 1.110 53 N CA 0.012 53.059 53.050 -0.005 0.000 0.949 53 N CB 1.633 40.117 38.487 -0.005 0.000 1.110 53 N HN 0.750 nan 8.380 nan 0.000 0.490 54 T N -1.080 113.472 114.554 -0.004 0.000 3.040 54 T HA 0.052 4.401 4.350 -0.002 0.000 0.252 54 T C 0.801 175.500 174.700 -0.001 0.000 1.064 54 T CA -0.041 62.059 62.100 -0.001 0.000 1.110 54 T CB -0.217 68.652 68.868 0.001 0.000 0.921 54 T HN 0.553 nan 8.240 nan 0.000 0.480 55 N N 1.090 119.786 118.700 -0.006 0.000 2.758 55 N HA -0.136 4.603 4.740 -0.002 0.000 0.248 55 N C 0.886 176.394 175.510 -0.004 0.000 1.076 55 N CA 1.348 54.394 53.050 -0.007 0.000 0.696 55 N CB -1.670 36.815 38.487 -0.003 0.000 0.979 55 N HN 1.095 nan 8.380 nan 0.000 0.550 56 G N -2.058 106.738 108.800 -0.006 0.000 2.187 56 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.261 56 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.261 56 G C -0.021 174.893 174.900 0.024 0.000 1.000 56 G CA 0.661 45.762 45.100 0.002 0.000 0.718 56 G HN 1.011 nan 8.290 nan 0.000 0.519 57 V N 1.521 121.447 119.914 0.020 0.000 2.638 57 V HA 0.756 4.875 4.120 -0.002 0.000 0.306 57 V C 0.470 176.578 176.094 0.023 0.000 1.052 57 V CA -0.517 61.800 62.300 0.027 0.000 0.885 57 V CB 1.908 33.744 31.823 0.022 0.000 0.999 57 V HN 0.646 nan 8.190 nan 0.000 0.424 58 I N 1.150 121.737 120.570 0.028 0.000 3.067 58 I HA 0.894 5.063 4.170 -0.002 0.000 0.312 58 I C 0.300 176.428 176.117 0.019 0.000 1.073 58 I CA -0.556 60.756 61.300 0.021 0.000 1.016 58 I CB 2.563 40.575 38.000 0.020 0.000 1.227 58 I HN 0.664 nan 8.210 nan 0.000 0.456 59 T N -0.906 113.657 114.554 0.014 0.000 2.862 59 T HA 0.335 4.684 4.350 -0.002 0.000 0.276 59 T C 0.803 175.512 174.700 0.015 0.000 0.974 59 T CA -0.612 61.495 62.100 0.012 0.000 0.966 59 T CB 1.640 70.513 68.868 0.008 0.000 1.072 59 T HN 0.741 nan 8.240 nan 0.000 0.538 60 K N 0.048 120.455 120.400 0.012 0.000 2.057 60 K HA -0.127 4.192 4.320 -0.002 0.000 0.207 60 K C 1.656 178.269 176.600 0.021 0.000 1.049 60 K CA 1.705 58.001 56.287 0.015 0.000 0.931 60 K CB -0.445 32.061 32.500 0.010 0.000 0.714 60 K HN 0.613 nan 8.250 nan 0.000 0.440 61 D N 0.758 121.167 120.400 0.015 0.000 2.117 61 D HA -0.149 4.490 4.640 -0.002 0.000 0.197 61 D C 1.789 178.101 176.300 0.021 0.000 0.987 61 D CA 1.128 55.138 54.000 0.016 0.000 0.829 61 D CB -0.066 40.738 40.800 0.006 0.000 0.961 61 D HN 0.346 nan 8.370 nan 0.000 0.460 62 E N 0.544 120.753 120.200 0.015 0.000 2.077 62 E HA -0.115 4.234 4.350 -0.002 0.000 0.193 62 E C 2.129 178.738 176.600 0.016 0.000 0.989 62 E CA 0.926 57.331 56.400 0.009 0.000 0.800 62 E CB -0.034 29.668 29.700 0.003 0.000 0.746 62 E HN 0.188 nan 8.360 nan 0.000 0.452 63 A N 1.345 124.182 122.820 0.028 0.000 1.908 63 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 63 A C 1.922 179.564 177.584 0.096 0.000 1.181 63 A CA 1.673 53.735 52.037 0.043 0.000 0.627 63 A CB -0.463 18.558 19.000 0.035 0.000 0.818 63 A HN 0.171 nan 8.150 nan 0.000 0.445 64 E N -0.760 119.504 120.200 0.107 0.000 2.150 64 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 64 E C 2.060 178.760 176.600 0.167 0.000 0.985 64 E CA 1.288 57.799 56.400 0.185 0.000 0.814 64 E CB -0.068 29.706 29.700 0.124 0.000 0.752 64 E HN 0.676 nan 8.360 nan 0.000 0.466 65 K N 0.786 121.237 120.400 0.085 0.000 2.097 65 K HA -0.100 4.219 4.320 -0.002 0.000 0.205 65 K C 1.990 178.629 176.600 0.064 0.000 1.050 65 K CA 0.738 57.057 56.287 0.053 0.000 0.938 65 K CB 0.056 32.566 32.500 0.016 0.000 0.718 65 K HN 0.080 nan 8.250 nan 0.000 0.442 66 L N 0.240 121.489 121.223 0.044 0.000 2.083 66 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 66 L C 2.389 179.365 176.870 0.176 0.000 1.083 66 L CA 0.761 55.592 54.840 -0.015 0.000 0.752 66 L CB -0.495 41.434 42.059 -0.215 0.000 0.899 66 L HN 0.210 nan 8.230 nan 0.000 0.433 67 F N 1.618 121.605 119.950 0.062 0.000 2.102 67 F HA -0.209 4.317 4.527 -0.002 0.000 0.298 67 F C 2.467 178.391 175.800 0.205 0.000 1.105 67 F CA 1.434 59.520 58.000 0.143 0.000 1.239 67 F CB -0.583 38.514 39.000 0.162 0.000 0.991 67 F HN 0.122 nan 8.300 nan 0.000 0.474 68 N N 0.512 119.311 118.700 0.165 0.000 2.104 68 N HA -0.202 4.537 4.740 -0.002 0.000 0.190 68 N C 1.834 177.392 175.510 0.080 0.000 1.024 68 N CA 1.650 54.759 53.050 0.099 0.000 0.853 68 N CB -0.581 37.923 38.487 0.029 0.000 1.008 68 N HN 0.521 nan 8.380 nan 0.000 0.424 69 Q N 0.393 120.242 119.800 0.080 0.000 2.124 69 Q HA -0.110 4.229 4.340 -0.002 0.000 0.202 69 Q C 1.102 177.149 176.000 0.078 0.000 0.977 69 Q CA 1.049 56.891 55.803 0.065 0.000 0.850 69 Q CB -0.010 28.762 28.738 0.056 0.000 0.901 69 Q HN 0.340 nan 8.270 nan 0.000 0.429 70 D N -0.027 120.451 120.400 0.129 0.000 2.144 70 D HA -0.108 4.531 4.640 -0.002 0.000 0.200 70 D C 1.996 178.319 176.300 0.039 0.000 0.978 70 D CA 0.871 54.956 54.000 0.141 0.000 0.833 70 D CB -0.068 40.896 40.800 0.273 0.000 0.961 70 D HN 0.054 nan 8.370 nan 0.000 0.470 71 V N 1.167 121.050 119.914 -0.052 0.000 2.307 71 V HA -0.221 3.898 4.120 -0.002 0.000 0.245 71 V C 2.183 178.212 176.094 -0.107 0.000 1.045 71 V CA 1.785 63.967 62.300 -0.197 0.000 1.024 71 V CB -0.456 31.013 31.823 -0.590 0.000 0.651 71 V HN 0.081 nan 8.190 nan 0.000 0.449 72 D N 0.443 120.821 120.400 -0.037 0.000 2.123 72 D HA -0.171 4.468 4.640 -0.002 0.000 0.196 72 D C 2.099 178.383 176.300 -0.027 0.000 0.992 72 D CA 1.739 55.730 54.000 -0.015 0.000 0.833 72 D CB -0.150 40.660 40.800 0.017 0.000 0.954 72 D HN 0.372 nan 8.370 nan 0.000 0.455 73 A N 0.325 123.138 122.820 -0.012 0.000 1.930 73 A HA 0.100 4.419 4.320 -0.002 0.000 0.217 73 A C 2.364 179.926 177.584 -0.036 0.000 1.175 73 A CA 2.071 54.100 52.037 -0.013 0.000 0.627 73 A CB -0.909 18.098 19.000 0.013 0.000 0.815 73 A HN 0.309 nan 8.150 nan 0.000 0.443 74 A N -0.375 122.419 122.820 -0.042 0.000 1.877 74 A HA -0.032 4.287 4.320 -0.002 0.000 0.216 74 A C 2.231 179.754 177.584 -0.102 0.000 1.186 74 A CA 1.863 53.864 52.037 -0.060 0.000 0.620 74 A CB -1.050 17.917 19.000 -0.055 0.000 0.822 74 A HN 0.393 nan 8.150 nan 0.000 0.443 75 V N 0.520 120.364 119.914 -0.117 0.000 2.287 75 V HA -0.283 3.836 4.120 -0.002 0.000 0.248 75 V C 2.727 178.707 176.094 -0.189 0.000 1.053 75 V CA 2.216 64.406 62.300 -0.182 0.000 1.027 75 V CB -0.852 30.892 31.823 -0.131 0.000 0.646 75 V HN 0.493 nan 8.190 nan 0.000 0.447 76 R N 0.333 120.765 120.500 -0.113 0.000 2.096 76 R HA -0.089 4.250 4.340 -0.002 0.000 0.235 76 R C 2.449 178.693 176.300 -0.094 0.000 1.127 76 R CA 1.489 57.534 56.100 -0.092 0.000 0.968 76 R CB -1.115 29.154 30.300 -0.052 0.000 0.861 76 R HN 0.593 nan 8.270 nan 0.000 0.440 77 G N 1.181 109.930 108.800 -0.085 0.000 2.408 77 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.217 77 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.217 77 G C 1.582 176.426 174.900 -0.094 0.000 1.150 77 G CA 0.223 45.280 45.100 -0.072 0.000 0.776 77 G HN 0.178 nan 8.290 nan 0.000 0.542 78 I N 0.344 120.828 120.570 -0.145 0.000 2.226 78 I HA -0.110 4.059 4.170 -0.002 0.000 0.245 78 I C 2.576 178.588 176.117 -0.175 0.000 1.100 78 I CA 0.755 61.949 61.300 -0.176 0.000 1.374 78 I CB -0.085 37.720 38.000 -0.325 0.000 1.057 78 I HN 0.129 nan 8.210 nan 0.000 0.413 79 L N -0.068 121.028 121.223 -0.211 0.000 2.201 79 L HA -0.131 4.208 4.340 -0.002 0.000 0.212 79 L C 2.232 179.056 176.870 -0.076 0.000 1.105 79 L CA 1.068 55.818 54.840 -0.150 0.000 0.775 79 L CB -0.463 41.510 42.059 -0.143 0.000 0.913 79 L HN 0.168 nan 8.230 nan 0.000 0.440 80 R N -0.581 119.878 120.500 -0.067 0.000 2.317 80 R HA 0.068 4.407 4.340 -0.002 0.000 0.208 80 R C 0.578 176.860 176.300 -0.031 0.000 0.914 80 R CA -0.161 55.914 56.100 -0.040 0.000 1.060 80 R CB -0.030 30.249 30.300 -0.034 0.000 1.015 80 R HN 0.199 nan 8.270 nan 0.000 0.498 81 N N 0.794 119.471 118.700 -0.037 0.000 2.419 81 N HA 0.096 4.835 4.740 -0.002 0.000 0.264 81 N C 0.475 175.978 175.510 -0.010 0.000 1.031 81 N CA 0.044 53.080 53.050 -0.023 0.000 0.951 81 N CB 1.678 40.150 38.487 -0.026 0.000 1.101 81 N HN 0.041 nan 8.380 nan 0.000 0.488 82 A N 4.749 127.567 122.820 -0.004 0.000 2.019 82 A HA -0.109 4.210 4.320 -0.002 0.000 0.219 82 A C 1.972 179.562 177.584 0.009 0.000 1.164 82 A CA 1.186 53.224 52.037 0.003 0.000 0.644 82 A CB -0.031 18.971 19.000 0.002 0.000 0.805 82 A HN 0.659 nan 8.150 nan 0.000 0.449 83 K N -0.616 119.790 120.400 0.009 0.000 2.128 83 K HA 0.167 4.486 4.320 -0.002 0.000 0.202 83 K C 1.821 178.435 176.600 0.023 0.000 1.050 83 K CA 0.791 57.087 56.287 0.015 0.000 0.966 83 K CB -0.285 32.224 32.500 0.016 0.000 0.759 83 K HN 0.541 nan 8.250 nan 0.000 0.454 84 L N 0.681 121.916 121.223 0.019 0.000 2.162 84 L HA -0.018 4.321 4.340 -0.002 0.000 0.205 84 L C 2.582 179.489 176.870 0.062 0.000 1.086 84 L CA 0.726 55.587 54.840 0.034 0.000 0.778 84 L CB -0.380 41.685 42.059 0.010 0.000 0.928 84 L HN 0.093 nan 8.230 nan 0.000 0.446 85 K N 0.722 121.143 120.400 0.036 0.000 2.034 85 K HA -0.191 4.128 4.320 -0.002 0.000 0.214 85 K C -0.511 176.153 176.600 0.107 0.000 1.051 85 K CA 1.948 58.269 56.287 0.057 0.000 0.931 85 K CB -0.840 31.674 32.500 0.023 0.000 0.715 85 K HN 0.165 nan 8.250 nan 0.000 0.446 86 P HA -0.144 nan 4.420 nan 0.000 0.216 86 P C 1.432 178.782 177.300 0.084 0.000 1.150 86 P CA 1.127 64.268 63.100 0.067 0.000 0.837 86 P CB -0.039 31.685 31.700 0.039 0.000 0.786 87 V N -1.122 118.848 119.914 0.094 0.000 2.270 87 V HA -0.261 3.858 4.120 -0.002 0.000 0.245 87 V C 2.494 178.673 176.094 0.140 0.000 1.043 87 V CA 1.732 64.092 62.300 0.099 0.000 1.014 87 V CB -1.642 30.230 31.823 0.082 0.000 0.645 87 V HN -0.027 nan 8.190 nan 0.000 0.447 88 Y N 1.567 121.894 120.300 0.046 0.000 2.114 88 Y HA -0.306 4.243 4.550 -0.003 0.000 0.282 88 Y C 2.426 178.354 175.900 0.047 0.000 1.165 88 Y CA 2.245 60.375 58.100 0.050 0.000 1.148 88 Y CB -0.351 38.129 38.460 0.032 0.000 0.972 88 Y HN 0.304 nan 8.280 nan 0.000 0.504 89 D N -0.879 119.646 120.400 0.208 0.000 2.178 89 D HA -0.158 4.481 4.640 -0.002 0.000 0.201 89 D C 2.339 178.658 176.300 0.031 0.000 0.980 89 D CA 1.581 55.645 54.000 0.107 0.000 0.842 89 D CB -0.434 40.434 40.800 0.113 0.000 0.948 89 D HN 0.498 nan 8.370 nan 0.000 0.472 90 S N -0.625 115.100 115.700 0.042 0.000 2.522 90 S HA 0.026 4.495 4.470 -0.002 0.000 0.227 90 S C 1.022 175.653 174.600 0.051 0.000 0.986 90 S CA -0.115 58.110 58.200 0.042 0.000 0.929 90 S CB -0.124 63.105 63.200 0.048 0.000 0.769 90 S HN 0.088 nan 8.310 nan 0.000 0.529 91 L N 2.419 123.645 121.223 0.005 0.000 2.421 91 L HA 0.425 4.764 4.340 -0.002 0.000 0.263 91 L C 0.257 177.082 176.870 -0.074 0.000 1.122 91 L CA -0.955 53.889 54.840 0.007 0.000 0.804 91 L CB 0.592 42.627 42.059 -0.039 0.000 1.150 91 L HN 0.322 nan 8.230 nan 0.000 0.457 92 D N 0.322 120.683 120.400 -0.066 0.000 2.377 92 D HA 0.270 4.909 4.640 -0.002 0.000 0.245 92 D C 0.891 177.093 176.300 -0.164 0.000 1.196 92 D CA -0.091 53.847 54.000 -0.103 0.000 0.962 92 D CB 0.984 41.717 40.800 -0.110 0.000 1.127 92 D HN 0.544 nan 8.370 nan 0.000 0.471 93 A N 0.468 123.207 122.820 -0.135 0.000 1.908 93 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 93 A C 2.149 179.633 177.584 -0.167 0.000 1.181 93 A CA 1.631 53.597 52.037 -0.119 0.000 0.627 93 A CB -1.084 17.896 19.000 -0.035 0.000 0.818 93 A HN 0.449 nan 8.150 nan 0.000 0.445 94 V N -0.149 119.598 119.914 -0.279 0.000 2.307 94 V HA -0.236 3.883 4.120 -0.002 0.000 0.245 94 V C 2.600 178.386 176.094 -0.513 0.000 1.045 94 V CA 2.149 64.119 62.300 -0.550 0.000 1.024 94 V CB -0.799 30.558 31.823 -0.777 0.000 0.651 94 V HN 0.517 nan 8.190 nan 0.000 0.449 95 R N -0.296 119.973 120.500 -0.386 0.000 2.115 95 R HA -0.068 4.271 4.340 -0.002 0.000 0.230 95 R C 2.516 178.704 176.300 -0.187 0.000 1.111 95 R CA 1.004 56.928 56.100 -0.294 0.000 0.976 95 R CB -0.304 29.899 30.300 -0.161 0.000 0.870 95 R HN 0.479 nan 8.270 nan 0.000 0.445 96 R N 0.409 120.783 120.500 -0.210 0.000 2.105 96 R HA -0.111 4.228 4.340 -0.002 0.000 0.239 96 R C 2.306 178.577 176.300 -0.048 0.000 1.135 96 R CA 1.465 57.432 56.100 -0.221 0.000 0.967 96 R CB -0.348 29.659 30.300 -0.488 0.000 0.861 96 R HN 0.195 nan 8.270 nan 0.000 0.442 97 A N 1.126 123.886 122.820 -0.100 0.000 1.933 97 A HA -0.119 4.200 4.320 -0.002 0.000 0.218 97 A C 2.357 179.874 177.584 -0.111 0.000 1.175 97 A CA 1.655 53.672 52.037 -0.032 0.000 0.628 97 A CB -0.595 18.461 19.000 0.094 0.000 0.814 97 A HN 0.405 nan 8.150 nan 0.000 0.444 98 A N -0.666 121.968 122.820 -0.310 0.000 1.933 98 A HA -0.033 4.286 4.320 -0.002 0.000 0.218 98 A C 2.129 179.551 177.584 -0.271 0.000 1.175 98 A CA 1.695 53.422 52.037 -0.517 0.000 0.628 98 A CB -0.530 17.606 19.000 -1.441 0.000 0.814 98 A HN 0.627 nan 8.150 nan 0.000 0.444 99 L N -0.187 121.027 121.223 -0.015 0.000 2.109 99 L HA -0.022 4.317 4.340 -0.002 0.000 0.207 99 L C 2.188 179.116 176.870 0.098 0.000 1.086 99 L CA 1.423 56.395 54.840 0.221 0.000 0.760 99 L CB -0.313 41.944 42.059 0.330 0.000 0.910 99 L HN 0.429 nan 8.230 nan 0.000 0.437 100 I N -0.293 120.329 120.570 0.087 0.000 2.208 100 I HA -0.319 3.850 4.170 -0.002 0.000 0.245 100 I C 2.379 178.494 176.117 -0.004 0.000 1.097 100 I CA 1.402 62.723 61.300 0.035 0.000 1.363 100 I CB -0.684 37.333 38.000 0.028 0.000 1.051 100 I HN 0.439 nan 8.210 nan 0.000 0.413 101 N N 1.481 120.178 118.700 -0.005 0.000 2.061 101 N HA -0.219 4.520 4.740 -0.002 0.000 0.193 101 N C 1.961 177.480 175.510 0.014 0.000 1.030 101 N CA 1.921 54.984 53.050 0.022 0.000 0.856 101 N CB -0.132 38.380 38.487 0.042 0.000 1.023 101 N HN 0.295 nan 8.380 nan 0.000 0.424 102 M N -0.055 119.522 119.600 -0.039 0.000 2.117 102 M HA -0.128 4.351 4.480 -0.002 0.000 0.262 102 M C 2.237 178.444 176.300 -0.155 0.000 1.065 102 M CA 1.050 56.241 55.300 -0.183 0.000 1.114 102 M CB -0.153 32.232 32.600 -0.358 0.000 1.361 102 M HN -0.046 nan 8.290 nan 0.000 0.408 103 V N 0.325 120.185 119.914 -0.089 0.000 2.427 103 V HA -0.222 3.897 4.120 -0.002 0.000 0.248 103 V C 2.607 178.680 176.094 -0.036 0.000 1.051 103 V CA 1.914 64.173 62.300 -0.068 0.000 1.048 103 V CB -1.113 30.680 31.823 -0.050 0.000 0.666 103 V HN 0.515 nan 8.190 nan 0.000 0.456 104 A N -0.684 122.129 122.820 -0.011 0.000 1.972 104 A HA -0.283 4.036 4.320 -0.002 0.000 0.219 104 A C 2.249 179.854 177.584 0.035 0.000 1.169 104 A CA 2.037 54.088 52.037 0.024 0.000 0.635 104 A CB -0.410 18.626 19.000 0.059 0.000 0.810 104 A HN 0.630 nan 8.150 nan 0.000 0.446 105 Q N -0.672 119.147 119.800 0.031 0.000 2.123 105 Q HA -0.003 4.336 4.340 -0.002 0.000 0.196 105 Q C 1.906 177.928 176.000 0.037 0.000 0.958 105 Q CA 1.517 57.356 55.803 0.061 0.000 0.841 105 Q CB -0.100 28.709 28.738 0.118 0.000 0.915 105 Q HN 0.784 nan 8.270 nan 0.000 0.455 106 M N -2.099 117.487 119.600 -0.024 0.000 2.306 106 M HA 0.399 4.878 4.480 -0.002 0.000 0.292 106 M C 0.312 176.602 176.300 -0.017 0.000 1.018 106 M CA 0.562 55.851 55.300 -0.018 0.000 1.007 106 M CB 1.398 33.961 32.600 -0.061 0.000 1.510 106 M HN 0.121 nan 8.290 nan 0.000 0.537 107 G N 1.926 110.710 108.800 -0.027 0.000 2.733 107 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.686 107 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.686 107 G C -0.251 174.632 174.900 -0.030 0.000 1.373 107 G CA 0.019 45.105 45.100 -0.024 0.000 0.838 107 G HN 0.577 nan 8.290 nan 0.000 0.588 108 E N -0.186 119.998 120.200 -0.026 0.000 2.085 108 E HA -0.127 4.222 4.350 -0.002 0.000 0.194 108 E C 2.764 179.360 176.600 -0.007 0.000 0.994 108 E CA 2.017 58.403 56.400 -0.024 0.000 0.801 108 E CB -0.124 29.562 29.700 -0.023 0.000 0.743 108 E HN 0.648 nan 8.360 nan 0.000 0.453 109 T N -0.110 114.445 114.554 0.001 0.000 2.746 109 T HA -0.139 4.210 4.350 -0.002 0.000 0.267 109 T C 1.935 176.660 174.700 0.041 0.000 1.039 109 T CA 1.116 63.226 62.100 0.016 0.000 1.142 109 T CB -0.709 68.166 68.868 0.013 0.000 0.866 109 T HN 0.356 nan 8.240 nan 0.000 0.444 110 G N 1.518 110.344 108.800 0.043 0.000 2.480 110 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.216 110 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.216 110 G C 1.713 176.706 174.900 0.155 0.000 1.200 110 G CA 1.097 46.254 45.100 0.095 0.000 0.782 110 G HN 0.440 nan 8.290 nan 0.000 0.554 111 V N 1.750 121.673 119.914 0.015 0.000 2.332 111 V HA -0.141 3.978 4.120 -0.002 0.000 0.248 111 V C 3.316 179.460 176.094 0.082 0.000 1.055 111 V CA 1.958 64.220 62.300 -0.064 0.000 1.038 111 V CB -1.012 30.709 31.823 -0.170 0.000 0.651 111 V HN 0.481 nan 8.190 nan 0.000 0.450 112 A N 0.579 123.436 122.820 0.061 0.000 2.186 112 A HA -0.054 4.265 4.320 -0.002 0.000 0.219 112 A C 2.201 179.848 177.584 0.104 0.000 1.159 112 A CA 1.525 53.602 52.037 0.066 0.000 0.680 112 A CB -0.879 18.141 19.000 0.034 0.000 0.787 112 A HN 0.579 nan 8.150 nan 0.000 0.467 113 G N -2.175 106.721 108.800 0.160 0.000 2.848 113 G HA2 0.150 4.109 3.960 -0.002 0.000 0.208 113 G HA3 0.150 4.109 3.960 -0.002 0.000 0.208 113 G C 0.341 175.291 174.900 0.084 0.000 1.152 113 G CA 0.019 45.182 45.100 0.106 0.000 0.789 113 G HN 0.382 nan 8.290 nan 0.000 0.531 114 F N 1.903 121.833 119.950 -0.033 0.000 2.980 114 F HA 0.250 4.775 4.527 -0.003 0.000 0.299 114 F C 1.984 177.763 175.800 -0.034 0.000 1.211 114 F CA -0.573 57.408 58.000 -0.031 0.000 1.328 114 F CB -0.293 38.674 39.000 -0.055 0.000 1.154 114 F HN -0.071 nan 8.300 nan 0.000 0.528 115 T N -0.428 114.176 114.554 0.083 0.000 2.592 115 T HA -0.297 4.052 4.350 -0.002 0.000 0.267 115 T C 2.028 176.744 174.700 0.028 0.000 1.060 115 T CA 2.060 64.184 62.100 0.041 0.000 1.167 115 T CB -0.118 68.755 68.868 0.008 0.000 0.863 115 T HN 0.334 nan 8.240 nan 0.000 0.431 116 N N 0.969 119.677 118.700 0.014 0.000 2.084 116 N HA -0.046 4.693 4.740 -0.002 0.000 0.190 116 N C 2.236 177.754 175.510 0.012 0.000 1.030 116 N CA 1.278 54.330 53.050 0.003 0.000 0.849 116 N CB -0.642 37.839 38.487 -0.010 0.000 1.012 116 N HN 0.320 nan 8.380 nan 0.000 0.423 117 S N 1.402 117.133 115.700 0.052 0.000 2.368 117 S HA 0.019 4.488 4.470 -0.002 0.000 0.225 117 S C 2.187 176.774 174.600 -0.022 0.000 1.030 117 S CA 0.613 58.837 58.200 0.040 0.000 0.999 117 S CB -0.292 62.986 63.200 0.130 0.000 0.844 117 S HN 0.241 nan 8.310 nan 0.000 0.459 118 L N 1.228 122.452 121.223 0.002 0.000 2.046 118 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 118 L C 2.750 179.600 176.870 -0.033 0.000 1.077 118 L CA 1.400 56.224 54.840 -0.026 0.000 0.747 118 L CB -0.509 41.555 42.059 0.009 0.000 0.896 118 L HN 0.283 nan 8.230 nan 0.000 0.432 119 R N 0.533 121.018 120.500 -0.026 0.000 2.075 119 R HA -0.156 4.183 4.340 -0.002 0.000 0.232 119 R C 2.256 178.514 176.300 -0.071 0.000 1.126 119 R CA 1.476 57.552 56.100 -0.040 0.000 0.963 119 R CB -0.168 30.113 30.300 -0.032 0.000 0.858 119 R HN 0.294 nan 8.270 nan 0.000 0.435 120 M N 0.536 120.092 119.600 -0.074 0.000 2.175 120 M HA -0.118 4.361 4.480 -0.002 0.000 0.264 120 M C 2.207 178.410 176.300 -0.162 0.000 1.063 120 M CA 1.382 56.615 55.300 -0.111 0.000 1.119 120 M CB -0.096 32.456 32.600 -0.080 0.000 1.377 120 M HN 0.178 nan 8.290 nan 0.000 0.415 121 L N -0.374 120.781 121.223 -0.113 0.000 2.056 121 L HA -0.230 4.109 4.340 -0.002 0.000 0.207 121 L C 2.623 179.424 176.870 -0.114 0.000 1.078 121 L CA 1.390 56.186 54.840 -0.072 0.000 0.749 121 L CB -0.616 41.411 42.059 -0.053 0.000 0.901 121 L HN 0.382 nan 8.230 nan 0.000 0.433 122 Q N -0.139 119.613 119.800 -0.081 0.000 2.124 122 Q HA -0.253 4.086 4.340 -0.002 0.000 0.202 122 Q C 2.068 177.985 176.000 -0.139 0.000 0.977 122 Q CA 1.484 57.247 55.803 -0.065 0.000 0.850 122 Q CB 0.086 28.801 28.738 -0.039 0.000 0.901 122 Q HN 0.519 nan 8.270 nan 0.000 0.429 123 Q N -0.240 119.444 119.800 -0.192 0.000 2.482 123 Q HA -0.026 4.313 4.340 -0.002 0.000 0.209 123 Q C -0.374 175.390 176.000 -0.394 0.000 0.961 123 Q CA 0.381 56.048 55.803 -0.227 0.000 0.945 123 Q CB 0.384 29.011 28.738 -0.186 0.000 1.012 123 Q HN 0.213 nan 8.270 nan 0.000 0.515 124 K N -0.041 119.953 120.400 -0.677 0.000 3.192 124 K HA -0.187 4.132 4.320 -0.002 0.000 0.278 124 K C -0.701 175.060 176.600 -1.398 0.000 1.164 124 K CA 0.492 55.927 56.287 -1.420 0.000 0.816 124 K CB -1.359 30.633 32.500 -0.846 0.000 1.256 124 K HN 0.235 nan 8.250 nan 0.000 0.497 125 R N 0.450 120.446 120.500 -0.839 0.000 3.570 125 R HA 0.104 4.443 4.340 -0.002 0.000 0.233 125 R C 0.756 176.900 176.300 -0.260 0.000 1.492 125 R CA -0.351 55.470 56.100 -0.465 0.000 1.504 125 R CB -0.226 29.925 30.300 -0.248 0.000 1.314 125 R HN 0.275 nan 8.270 nan 0.000 0.687 126 W N 0.794 122.092 121.300 -0.003 0.000 2.317 126 W HA -0.227 4.433 4.660 -0.000 0.000 0.318 126 W C 1.234 177.763 176.519 0.017 0.000 1.227 126 W CA 0.535 57.888 57.345 0.013 0.000 1.269 126 W CB -0.143 29.333 29.460 0.027 0.000 1.155 126 W HN 0.350 nan 8.180 nan 0.000 0.484 127 D N 0.201 120.734 120.400 0.220 0.000 2.117 127 D HA -0.150 4.489 4.640 -0.002 0.000 0.197 127 D C 1.807 178.154 176.300 0.078 0.000 0.987 127 D CA 1.632 55.709 54.000 0.129 0.000 0.829 127 D CB -0.567 40.287 40.800 0.090 0.000 0.961 127 D HN 0.324 nan 8.370 nan 0.000 0.460 128 E N 0.624 120.848 120.200 0.041 0.000 2.106 128 E HA -0.060 4.289 4.350 -0.002 0.000 0.192 128 E C 2.091 178.705 176.600 0.023 0.000 0.984 128 E CA 0.981 57.389 56.400 0.013 0.000 0.806 128 E CB -0.083 29.605 29.700 -0.020 0.000 0.750 128 E HN 0.209 nan 8.360 nan 0.000 0.458 129 A N 1.639 124.481 122.820 0.038 0.000 1.902 129 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 129 A C 2.425 180.055 177.584 0.077 0.000 1.181 129 A CA 1.656 53.717 52.037 0.041 0.000 0.623 129 A CB -0.710 18.314 19.000 0.040 0.000 0.818 129 A HN 0.290 nan 8.150 nan 0.000 0.443 130 A N -0.647 122.243 122.820 0.116 0.000 1.933 130 A HA 0.014 4.333 4.320 -0.002 0.000 0.218 130 A C 2.228 179.850 177.584 0.063 0.000 1.175 130 A CA 1.744 53.857 52.037 0.128 0.000 0.628 130 A CB -0.855 18.229 19.000 0.140 0.000 0.814 130 A HN 0.367 nan 8.150 nan 0.000 0.444 131 V N 0.985 120.919 119.914 0.032 0.000 2.295 131 V HA -0.261 3.858 4.120 -0.002 0.000 0.246 131 V C 2.498 178.584 176.094 -0.013 0.000 1.049 131 V CA 2.134 64.425 62.300 -0.013 0.000 1.024 131 V CB -0.878 30.940 31.823 -0.008 0.000 0.648 131 V HN 0.742 nan 8.190 nan 0.000 0.447 132 N N 0.144 118.857 118.700 0.021 0.000 2.120 132 N HA -0.136 4.603 4.740 -0.002 0.000 0.188 132 N C 1.901 177.473 175.510 0.103 0.000 1.024 132 N CA 1.386 54.459 53.050 0.038 0.000 0.852 132 N CB -0.070 38.440 38.487 0.038 0.000 1.003 132 N HN 0.419 nan 8.380 nan 0.000 0.424 133 L N 0.840 122.165 121.223 0.169 0.000 2.127 133 L HA -0.133 4.206 4.340 -0.002 0.000 0.211 133 L C 2.523 179.586 176.870 0.321 0.000 1.089 133 L CA 1.178 56.237 54.840 0.366 0.000 0.757 133 L CB -0.384 41.923 42.059 0.413 0.000 0.899 133 L HN 0.179 nan 8.230 nan 0.000 0.434 134 A N -0.412 122.413 122.820 0.007 0.000 2.067 134 A HA -0.115 4.204 4.320 -0.002 0.000 0.219 134 A C 1.341 178.779 177.584 -0.244 0.000 1.158 134 A CA 0.825 52.614 52.037 -0.413 0.000 0.661 134 A CB -0.264 18.273 19.000 -0.771 0.000 0.801 134 A HN 0.273 nan 8.150 nan 0.000 0.452 135 K N 1.744 122.113 120.400 -0.051 0.000 2.307 135 K HA 0.250 4.569 4.320 -0.002 0.000 0.240 135 K C -0.587 176.049 176.600 0.060 0.000 1.214 135 K CA 0.239 56.522 56.287 -0.008 0.000 1.149 135 K CB -0.129 32.361 32.500 -0.017 0.000 1.668 135 K HN 0.518 nan 8.250 nan 0.000 0.314 136 S N -1.109 114.683 115.700 0.154 0.000 2.588 136 S HA 0.288 4.758 4.470 -0.002 0.000 0.269 136 S C 0.525 175.277 174.600 0.253 0.000 1.157 136 S CA -1.176 57.138 58.200 0.191 0.000 0.824 136 S CB 1.911 65.337 63.200 0.377 0.000 1.126 136 S HN 0.480 nan 8.310 nan 0.000 0.464 137 R N -0.224 120.404 120.500 0.213 0.000 2.081 137 R HA -0.110 4.229 4.340 -0.002 0.000 0.235 137 R C 1.951 178.432 176.300 0.301 0.000 1.131 137 R CA 2.076 58.301 56.100 0.208 0.000 0.960 137 R CB -0.551 29.851 30.300 0.169 0.000 0.856 137 R HN 0.779 nan 8.270 nan 0.000 0.436 138 W N 0.705 122.137 121.300 0.220 0.000 2.302 138 W HA -0.337 4.323 4.660 -0.001 0.000 0.320 138 W C 1.876 178.519 176.519 0.208 0.000 1.241 138 W CA 2.078 59.566 57.345 0.237 0.000 1.264 138 W CB -1.057 28.624 29.460 0.369 0.000 1.154 138 W HN 0.242 nan 8.180 nan 0.000 0.483 139 Y N 1.482 121.781 120.300 -0.003 0.000 2.224 139 Y HA -0.218 4.332 4.550 -0.001 0.000 0.289 139 Y C 2.118 177.928 175.900 -0.150 0.000 1.146 139 Y CA 2.690 60.617 58.100 -0.289 0.000 1.182 139 Y CB -0.884 37.505 38.460 -0.118 0.000 0.983 139 Y HN 0.042 nan 8.280 nan 0.000 0.524 140 N N -0.733 118.011 118.700 0.074 0.000 2.331 140 N HA -0.140 4.599 4.740 -0.002 0.000 0.180 140 N C 1.590 177.054 175.510 -0.077 0.000 1.019 140 N CA 1.123 54.169 53.050 -0.007 0.000 0.881 140 N CB -0.012 38.531 38.487 0.092 0.000 0.972 140 N HN 0.355 nan 8.380 nan 0.000 0.435 141 Q N -0.473 119.304 119.800 -0.038 0.000 2.204 141 Q HA 0.065 4.404 4.340 -0.002 0.000 0.198 141 Q C 0.389 176.337 176.000 -0.086 0.000 0.946 141 Q CA 1.013 56.797 55.803 -0.032 0.000 0.859 141 Q CB 0.133 28.894 28.738 0.038 0.000 0.946 141 Q HN 0.404 nan 8.270 nan 0.000 0.474 142 T N -1.723 112.736 114.554 -0.158 0.000 3.410 142 T HA 0.296 4.645 4.350 -0.002 0.000 0.328 142 T C -2.360 172.109 174.700 -0.385 0.000 1.567 142 T CA -1.568 60.417 62.100 -0.192 0.000 1.626 142 T CB 1.451 70.274 68.868 -0.075 0.000 0.939 142 T HN -0.122 nan 8.240 nan 0.000 0.656 143 P HA -0.059 nan 4.420 nan 0.000 0.217 143 P C 1.233 178.258 177.300 -0.459 0.000 1.151 143 P CA 0.975 63.664 63.100 -0.684 0.000 0.828 143 P CB 0.235 31.558 31.700 -0.628 0.000 0.788 144 N N 0.116 118.647 118.700 -0.281 0.000 2.106 144 N HA -0.143 4.596 4.740 -0.002 0.000 0.188 144 N C 2.025 177.434 175.510 -0.168 0.000 1.029 144 N CA 1.057 53.992 53.050 -0.191 0.000 0.848 144 N CB -0.742 37.666 38.487 -0.132 0.000 1.007 144 N HN 0.195 nan 8.380 nan 0.000 0.423 145 R N 0.956 121.370 120.500 -0.144 0.000 2.075 145 R HA 0.033 4.372 4.340 -0.002 0.000 0.232 145 R C 2.055 178.304 176.300 -0.086 0.000 1.126 145 R CA 1.406 57.474 56.100 -0.053 0.000 0.963 145 R CB -0.272 30.049 30.300 0.036 0.000 0.858 145 R HN 0.144 nan 8.270 nan 0.000 0.435 146 A N 1.257 123.866 122.820 -0.352 0.000 1.933 146 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 146 A C 1.952 179.407 177.584 -0.215 0.000 1.175 146 A CA 1.708 53.352 52.037 -0.655 0.000 0.628 146 A CB -0.366 17.813 19.000 -1.368 0.000 0.814 146 A HN 0.410 nan 8.150 nan 0.000 0.444 147 K N -0.585 119.729 120.400 -0.143 0.000 2.097 147 K HA -0.121 4.198 4.320 -0.002 0.000 0.206 147 K C 2.273 178.870 176.600 -0.005 0.000 1.049 147 K CA 1.398 57.684 56.287 -0.002 0.000 0.933 147 K CB -0.194 32.293 32.500 -0.022 0.000 0.717 147 K HN 0.409 nan 8.250 nan 0.000 0.442 148 R N 0.538 120.999 120.500 -0.065 0.000 2.081 148 R HA -0.093 4.246 4.340 -0.002 0.000 0.235 148 R C 2.342 178.691 176.300 0.082 0.000 1.131 148 R CA 1.260 57.289 56.100 -0.118 0.000 0.960 148 R CB -0.432 29.631 30.300 -0.394 0.000 0.856 148 R HN 0.014 nan 8.270 nan 0.000 0.436 149 V N 1.390 121.414 119.914 0.184 0.000 2.307 149 V HA -0.216 3.903 4.120 -0.002 0.000 0.245 149 V C 2.279 178.491 176.094 0.197 0.000 1.045 149 V CA 1.638 64.070 62.300 0.221 0.000 1.024 149 V CB -0.385 31.686 31.823 0.413 0.000 0.651 149 V HN 0.263 nan 8.190 nan 0.000 0.449 150 I N 0.211 120.972 120.570 0.319 0.000 2.208 150 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 150 I C 2.510 178.765 176.117 0.230 0.000 1.097 150 I CA 1.930 63.450 61.300 0.367 0.000 1.363 150 I CB -0.667 37.504 38.000 0.285 0.000 1.051 150 I HN 0.314 nan 8.210 nan 0.000 0.413 151 T N -0.186 114.443 114.554 0.124 0.000 2.867 151 T HA -0.135 4.214 4.350 -0.002 0.000 0.268 151 T C 1.868 176.579 174.700 0.019 0.000 1.057 151 T CA 1.787 63.926 62.100 0.065 0.000 1.136 151 T CB -0.269 68.616 68.868 0.029 0.000 0.874 151 T HN 0.383 nan 8.240 nan 0.000 0.466 152 T N 1.533 116.084 114.554 -0.005 0.000 2.821 152 T HA 0.013 4.362 4.350 -0.002 0.000 0.267 152 T C 1.487 176.060 174.700 -0.212 0.000 1.046 152 T CA 0.844 62.855 62.100 -0.148 0.000 1.139 152 T CB -0.377 68.383 68.868 -0.180 0.000 0.871 152 T HN 0.272 nan 8.240 nan 0.000 0.454 153 F N 1.266 121.170 119.950 -0.076 0.000 2.206 153 F HA 0.159 4.685 4.527 -0.001 0.000 0.298 153 F C 2.523 178.209 175.800 -0.191 0.000 1.090 153 F CA 0.441 58.368 58.000 -0.122 0.000 1.323 153 F CB -0.349 38.680 39.000 0.048 0.000 1.028 153 F HN -0.027 nan 8.300 nan 0.000 0.492 154 R N -0.109 120.465 120.500 0.123 0.000 2.073 154 R HA -0.123 4.216 4.340 -0.002 0.000 0.229 154 R C 2.123 178.353 176.300 -0.117 0.000 1.120 154 R CA 1.980 58.121 56.100 0.069 0.000 0.967 154 R CB -0.317 30.047 30.300 0.106 0.000 0.862 154 R HN 0.394 nan 8.270 nan 0.000 0.436 155 T N -4.507 109.954 114.554 -0.155 0.000 3.037 155 T HA 0.187 4.536 4.350 -0.002 0.000 0.252 155 T C 1.322 175.839 174.700 -0.304 0.000 1.073 155 T CA 0.569 62.556 62.100 -0.188 0.000 1.091 155 T CB 0.641 69.446 68.868 -0.105 0.000 0.935 155 T HN 0.373 nan 8.240 nan 0.000 0.488 156 G N 1.715 110.277 108.800 -0.396 0.000 2.153 156 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.252 156 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.252 156 G C 0.261 174.918 174.900 -0.404 0.000 0.994 156 G CA 0.851 45.682 45.100 -0.448 0.000 0.698 156 G HN 1.259 nan 8.290 nan 0.000 0.521 157 T N -4.604 109.739 114.554 -0.351 0.000 2.888 157 T HA 0.583 4.932 4.350 -0.002 0.000 0.288 157 T C 0.401 174.910 174.700 -0.319 0.000 1.063 157 T CA -0.464 61.449 62.100 -0.313 0.000 1.010 157 T CB 1.332 70.133 68.868 -0.110 0.000 1.214 157 T HN 0.295 nan 8.240 nan 0.000 0.533 158 W N 0.294 121.600 121.300 0.010 0.000 3.400 158 W HA 0.234 4.894 4.660 -0.001 0.000 0.347 158 W C 0.853 177.439 176.519 0.111 0.000 1.218 158 W CA -0.617 56.771 57.345 0.072 0.000 1.837 158 W CB 0.104 29.588 29.460 0.041 0.000 1.067 158 W HN 0.728 nan 8.180 nan 0.000 0.701 159 D N 0.786 121.317 120.400 0.219 0.000 2.190 159 D HA -0.210 4.429 4.640 -0.002 0.000 0.200 159 D C 2.178 178.544 176.300 0.110 0.000 0.992 159 D CA 1.592 55.678 54.000 0.142 0.000 0.854 159 D CB -0.452 40.387 40.800 0.065 0.000 0.936 159 D HN 0.213 nan 8.370 nan 0.000 0.462 160 A N -0.712 122.166 122.820 0.097 0.000 2.168 160 A HA -0.095 4.224 4.320 -0.002 0.000 0.215 160 A C 1.177 178.620 177.584 -0.236 0.000 1.152 160 A CA 0.601 52.586 52.037 -0.087 0.000 0.716 160 A CB -0.410 18.488 19.000 -0.169 0.000 0.794 160 A HN 0.255 nan 8.150 nan 0.000 0.465 161 Y N -0.197 120.172 120.300 0.115 0.000 2.467 161 Y HA 0.245 4.794 4.550 -0.002 0.000 0.250 161 Y C 0.927 176.860 175.900 0.054 0.000 1.155 161 Y CA -0.133 58.022 58.100 0.091 0.000 1.249 161 Y CB 0.392 38.931 38.460 0.131 0.000 1.146 161 Y HN 0.114 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.497 120.400 0.161 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.347 56.287 0.100 0.000 0.838 162 K CB 0.000 32.561 32.500 0.102 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543