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 2b6y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG 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 0.000 175.718 176.300 -0.970 0.000 1.140 1 M CA 0.000 54.735 55.300 -0.942 0.000 0.988 1 M CB 0.000 31.636 32.600 -1.607 0.000 1.302 2 N N 1.774 119.982 118.700 -0.820 0.000 3.020 2 N HA 0.451 5.190 4.740 -0.001 0.000 0.248 2 N C -0.184 175.145 175.510 -0.301 0.000 1.480 2 N CA -0.684 52.134 53.050 -0.388 0.000 0.874 2 N CB 0.278 38.703 38.487 -0.102 0.000 1.433 2 N HN 0.593 nan 8.380 nan 0.000 0.530 3 I N -0.255 120.260 120.570 -0.091 0.000 2.264 3 I HA -0.025 4.144 4.170 -0.001 0.000 0.248 3 I C 1.077 177.033 176.117 -0.269 0.000 1.111 3 I CA 1.424 62.620 61.300 -0.173 0.000 1.382 3 I CB -0.559 37.308 38.000 -0.221 0.000 1.060 3 I HN 0.609 nan 8.210 nan 0.000 0.418 4 F N 0.990 120.851 119.950 -0.149 0.000 2.113 4 F HA -0.162 4.365 4.527 -0.001 0.000 0.297 4 F C 2.514 178.348 175.800 0.057 0.000 1.103 4 F CA 1.912 59.867 58.000 -0.076 0.000 1.248 4 F CB -0.741 38.182 39.000 -0.128 0.000 0.999 4 F HN 0.112 nan 8.300 nan 0.000 0.475 5 E N -0.197 120.056 120.200 0.087 0.000 2.077 5 E HA -0.256 4.093 4.350 -0.001 0.000 0.193 5 E C 2.211 178.739 176.600 -0.120 0.000 0.989 5 E CA 1.277 57.655 56.400 -0.036 0.000 0.800 5 E CB -0.299 29.308 29.700 -0.156 0.000 0.746 5 E HN 0.415 nan 8.360 nan 0.000 0.452 6 M N 0.744 120.183 119.600 -0.268 0.000 2.065 6 M HA -0.209 4.271 4.480 -0.001 0.000 0.259 6 M C 2.151 178.371 176.300 -0.132 0.000 1.071 6 M CA 1.618 56.686 55.300 -0.387 0.000 1.109 6 M CB -0.046 32.279 32.600 -0.457 0.000 1.313 6 M HN 0.125 nan 8.290 nan 0.000 0.408 7 L N -0.359 120.808 121.223 -0.093 0.000 2.201 7 L HA -0.181 4.159 4.340 -0.001 0.000 0.212 7 L C 2.563 179.395 176.870 -0.062 0.000 1.105 7 L CA 0.887 55.675 54.840 -0.088 0.000 0.775 7 L CB -0.537 41.387 42.059 -0.225 0.000 0.913 7 L HN 0.342 nan 8.230 nan 0.000 0.440 8 R N 0.758 121.253 120.500 -0.007 0.000 2.115 8 R HA -0.098 4.241 4.340 -0.001 0.000 0.230 8 R C 1.966 178.245 176.300 -0.035 0.000 1.111 8 R CA 1.465 57.511 56.100 -0.090 0.000 0.976 8 R CB -0.391 29.897 30.300 -0.019 0.000 0.870 8 R HN 0.258 nan 8.270 nan 0.000 0.445 9 I N 0.401 120.986 120.570 0.026 0.000 2.233 9 I HA -0.201 3.968 4.170 -0.001 0.000 0.243 9 I C 1.394 177.563 176.117 0.088 0.000 1.093 9 I CA 1.452 62.798 61.300 0.077 0.000 1.380 9 I CB -0.231 37.874 38.000 0.176 0.000 1.067 9 I HN 0.156 nan 8.210 nan 0.000 0.413 10 D N 0.338 120.814 120.400 0.126 0.000 2.224 10 D HA -0.119 4.520 4.640 -0.001 0.000 0.205 10 D C 2.024 178.372 176.300 0.081 0.000 0.965 10 D CA 1.018 55.093 54.000 0.126 0.000 0.852 10 D CB 0.012 40.918 40.800 0.177 0.000 0.947 10 D HN 0.347 nan 8.370 nan 0.000 0.494 11 E N -0.138 120.085 120.200 0.040 0.000 2.340 11 E HA 0.223 4.572 4.350 -0.001 0.000 0.198 11 E C 1.337 177.947 176.600 0.016 0.000 0.961 11 E CA 0.449 56.884 56.400 0.058 0.000 0.905 11 E CB 0.841 30.576 29.700 0.058 0.000 0.884 11 E HN 0.170 nan 8.360 nan 0.000 0.491 12 G N 1.681 110.459 108.800 -0.036 0.000 2.796 12 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.226 12 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.226 12 G C -0.870 173.975 174.900 -0.091 0.000 1.381 12 G CA -0.088 44.972 45.100 -0.067 0.000 0.867 12 G HN 0.194 nan 8.290 nan 0.000 0.552 13 L N -0.340 120.826 121.223 -0.095 0.000 2.439 13 L HA 0.879 5.218 4.340 -0.001 0.000 0.270 13 L C -0.123 176.697 176.870 -0.084 0.000 0.972 13 L CA -0.626 54.167 54.840 -0.077 0.000 0.836 13 L CB 1.748 43.764 42.059 -0.072 0.000 1.255 13 L HN 0.794 nan 8.230 nan 0.000 0.404 14 R N 5.155 125.625 120.500 -0.049 0.000 2.575 14 R HA 0.497 4.836 4.340 -0.001 0.000 0.293 14 R C -0.018 176.325 176.300 0.072 0.000 0.983 14 R CA -0.688 55.381 56.100 -0.051 0.000 0.887 14 R CB 1.904 32.039 30.300 -0.275 0.000 1.184 14 R HN 0.726 nan 8.270 nan 0.000 0.445 15 L N 1.724 122.976 121.223 0.049 0.000 2.592 15 L HA 0.191 4.530 4.340 -0.001 0.000 0.227 15 L C 0.279 177.198 176.870 0.081 0.000 1.127 15 L CA 0.368 55.244 54.840 0.061 0.000 0.884 15 L CB -0.128 41.950 42.059 0.032 0.000 1.065 15 L HN 0.376 nan 8.230 nan 0.000 0.457 16 K N 0.503 120.973 120.400 0.117 0.000 2.464 16 K HA 0.427 4.746 4.320 -0.001 0.000 0.253 16 K C -0.459 176.266 176.600 0.209 0.000 0.933 16 K CA -0.574 55.786 56.287 0.122 0.000 0.801 16 K CB 1.705 34.257 32.500 0.088 0.000 1.271 16 K HN -0.125 nan 8.250 nan 0.000 0.430 17 I N 4.965 125.631 120.570 0.160 0.000 2.919 17 I HA -0.031 4.138 4.170 -0.001 0.000 0.303 17 I C -0.232 176.060 176.117 0.291 0.000 1.221 17 I CA 0.749 62.151 61.300 0.170 0.000 1.444 17 I CB -0.092 37.945 38.000 0.062 0.000 1.331 17 I HN 0.687 nan 8.210 nan 0.000 0.572 18 Y N 4.270 124.678 120.300 0.180 0.000 2.689 18 Y HA 0.619 5.168 4.550 -0.001 0.000 0.333 18 Y C -1.361 174.632 175.900 0.154 0.000 1.190 18 Y CA -1.606 56.586 58.100 0.153 0.000 1.063 18 Y CB 0.936 39.448 38.460 0.087 0.000 1.294 18 Y HN 0.239 nan 8.280 nan 0.000 0.466 19 K N 2.246 122.721 120.400 0.124 0.000 2.185 19 K HA 0.238 4.557 4.320 -0.001 0.000 0.269 19 K C -0.976 175.641 176.600 0.029 0.000 0.987 19 K CA -0.773 55.466 56.287 -0.080 0.000 0.865 19 K CB 1.468 33.898 32.500 -0.117 0.000 1.090 19 K HN 0.868 nan 8.250 nan 0.000 0.450 20 D N 0.567 120.920 120.400 -0.077 0.000 2.440 20 D HA -0.056 4.584 4.640 -0.001 0.000 0.269 20 D C 1.192 177.505 176.300 0.022 0.000 1.249 20 D CA -0.213 53.821 54.000 0.056 0.000 1.055 20 D CB -0.061 40.763 40.800 0.040 0.000 1.104 20 D HN 0.543 nan 8.370 nan 0.000 0.561 21 T N -2.875 111.705 114.554 0.043 0.000 2.881 21 T HA -0.139 4.210 4.350 -0.001 0.000 0.270 21 T C 1.087 175.739 174.700 -0.080 0.000 1.068 21 T CA 0.937 63.038 62.100 0.002 0.000 1.131 21 T CB -0.260 68.626 68.868 0.030 0.000 0.871 21 T HN 0.380 nan 8.240 nan 0.000 0.479 22 E N 0.959 121.062 120.200 -0.161 0.000 2.478 22 E HA 0.235 4.584 4.350 -0.001 0.000 0.194 22 E C 1.666 177.926 176.600 -0.567 0.000 1.045 22 E CA 0.604 56.784 56.400 -0.366 0.000 0.868 22 E CB 0.030 29.418 29.700 -0.519 0.000 0.885 22 E HN 0.765 nan 8.360 nan 0.000 0.505 23 G N 1.035 109.591 108.800 -0.408 0.000 2.141 23 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.231 23 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.231 23 G C -0.351 174.307 174.900 -0.404 0.000 0.984 23 G CA -0.169 44.702 45.100 -0.382 0.000 0.660 23 G HN 0.126 nan 8.290 nan 0.000 0.525 24 Y N 0.059 120.242 120.300 -0.196 0.000 2.323 24 Y HA 0.631 5.181 4.550 -0.001 0.000 0.331 24 Y C 0.762 176.506 175.900 -0.260 0.000 1.092 24 Y CA -2.125 55.841 58.100 -0.223 0.000 1.150 24 Y CB 0.425 38.814 38.460 -0.117 0.000 1.200 24 Y HN 0.167 nan 8.280 nan 0.000 0.472 25 Y N 1.628 121.967 120.300 0.064 0.000 2.721 25 Y HA 0.220 4.769 4.550 -0.001 0.000 0.329 25 Y C 0.675 176.490 175.900 -0.142 0.000 1.211 25 Y CA 0.407 58.470 58.100 -0.061 0.000 1.512 25 Y CB 0.020 38.466 38.460 -0.025 0.000 1.249 25 Y HN 0.498 nan 8.280 nan 0.000 0.549 26 T N 4.642 119.107 114.554 -0.147 0.000 2.894 26 T HA 0.665 5.014 4.350 -0.001 0.000 0.309 26 T C -1.278 173.227 174.700 -0.325 0.000 1.208 26 T CA -0.691 61.214 62.100 -0.324 0.000 1.016 26 T CB 1.960 70.481 68.868 -0.579 0.000 1.192 26 T HN 0.499 nan 8.240 nan 0.000 0.491 27 I N 0.249 120.812 120.570 -0.012 0.000 2.994 27 I HA 0.651 4.820 4.170 -0.001 0.000 0.306 27 I C 0.516 176.810 176.117 0.295 0.000 1.195 27 I CA 0.422 61.844 61.300 0.204 0.000 1.001 27 I CB 1.712 39.807 38.000 0.159 0.000 1.244 27 I HN 0.954 nan 8.210 nan 0.000 0.437 28 G N 4.780 113.751 108.800 0.286 0.000 2.509 28 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.259 28 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.259 28 G C -0.220 174.771 174.900 0.152 0.000 1.169 28 G CA 0.127 45.332 45.100 0.175 0.000 0.953 28 G HN 0.723 nan 8.290 nan 0.000 0.563 29 I N 2.773 123.388 120.570 0.074 0.000 2.325 29 I HA 0.476 4.645 4.170 -0.001 0.000 0.285 29 I C 1.398 177.626 176.117 0.185 0.000 1.128 29 I CA 0.887 62.147 61.300 -0.066 0.000 1.261 29 I CB 0.222 37.850 38.000 -0.620 0.000 1.529 29 I HN 1.894 nan 8.210 nan 0.000 0.557 30 G N 2.632 111.609 108.800 0.294 0.000 2.176 30 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.252 30 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.252 30 G C 0.174 175.232 174.900 0.265 0.000 1.024 30 G CA -0.041 45.274 45.100 0.358 0.000 0.755 30 G HN 0.728 nan 8.290 nan 0.000 0.507 31 H N -0.178 118.985 119.070 0.154 0.000 2.969 31 H HA 0.501 5.056 4.556 -0.001 0.000 0.269 31 H C 0.786 176.115 175.328 0.002 0.000 1.223 31 H CA -0.808 55.278 56.048 0.063 0.000 1.400 31 H CB 0.214 30.032 29.762 0.092 0.000 1.500 31 H HN 0.391 nan 8.280 nan 0.000 0.486 32 L N 5.599 126.598 121.223 -0.373 0.000 2.584 32 L HA 0.005 4.345 4.340 -0.001 0.000 0.272 32 L C -0.144 176.531 176.870 -0.324 0.000 1.195 32 L CA 0.616 55.288 54.840 -0.281 0.000 0.920 32 L CB 0.089 42.003 42.059 -0.243 0.000 1.173 32 L HN 0.853 nan 8.230 nan 0.000 0.489 33 L N 3.241 124.395 121.223 -0.114 0.000 2.200 33 L HA 0.230 4.569 4.340 -0.001 0.000 0.200 33 L C 0.851 177.694 176.870 -0.045 0.000 1.072 33 L CA 0.805 55.626 54.840 -0.031 0.000 0.787 33 L CB -0.019 42.072 42.059 0.053 0.000 0.957 33 L HN 0.804 nan 8.230 nan 0.000 0.459 34 T N -1.793 112.744 114.554 -0.028 0.000 2.886 34 T HA 0.193 4.542 4.350 -0.001 0.000 0.330 34 T C -0.342 174.295 174.700 -0.106 0.000 1.488 34 T CA -0.670 61.397 62.100 -0.054 0.000 1.054 34 T CB 1.436 70.310 68.868 0.010 0.000 1.348 34 T HN 0.003 nan 8.240 nan 0.000 0.489 35 K N 1.208 121.460 120.400 -0.247 0.000 2.426 35 K HA 0.153 4.472 4.320 -0.001 0.000 0.193 35 K C 1.001 177.566 176.600 -0.058 0.000 1.028 35 K CA -0.044 55.979 56.287 -0.440 0.000 1.047 35 K CB 0.269 32.362 32.500 -0.678 0.000 0.821 35 K HN 0.472 nan 8.250 nan 0.000 0.513 36 S N 2.332 118.041 115.700 0.016 0.000 2.549 36 S HA 0.106 4.575 4.470 -0.001 0.000 0.283 36 S C -1.973 172.735 174.600 0.179 0.000 1.320 36 S CA -1.250 56.998 58.200 0.081 0.000 1.058 36 S CB 0.833 64.067 63.200 0.057 0.000 0.882 36 S HN -0.086 nan 8.310 nan 0.000 0.498 37 P HA 0.117 nan 4.420 nan 0.000 0.247 37 P C -0.235 177.231 177.300 0.276 0.000 1.225 37 P CA 0.176 63.383 63.100 0.177 0.000 0.768 37 P CB 0.059 31.819 31.700 0.100 0.000 1.020 38 S N 0.334 116.177 115.700 0.237 0.000 2.429 38 S HA 0.239 4.708 4.470 -0.001 0.000 0.302 38 S C 0.837 175.452 174.600 0.025 0.000 1.115 38 S CA -0.703 57.579 58.200 0.138 0.000 1.095 38 S CB 0.343 63.578 63.200 0.058 0.000 0.987 38 S HN -0.093 nan 8.310 nan 0.000 0.474 39 L N 5.717 126.884 121.223 -0.094 0.000 2.291 39 L HA 0.169 4.508 4.340 -0.001 0.000 0.214 39 L C 1.732 178.425 176.870 -0.295 0.000 1.120 39 L CA 1.625 56.184 54.840 -0.469 0.000 0.799 39 L CB -0.635 41.249 42.059 -0.291 0.000 0.925 39 L HN 0.659 nan 8.230 nan 0.000 0.446 40 N N 0.061 118.680 118.700 -0.135 0.000 2.250 40 N HA -0.028 4.711 4.740 -0.001 0.000 0.181 40 N C 1.849 177.310 175.510 -0.081 0.000 1.017 40 N CA 1.267 54.263 53.050 -0.091 0.000 0.866 40 N CB -0.168 38.292 38.487 -0.046 0.000 0.985 40 N HN 0.466 nan 8.380 nan 0.000 0.429 41 A N 1.110 123.893 122.820 -0.062 0.000 1.978 41 A HA -0.056 4.263 4.320 -0.001 0.000 0.220 41 A C 2.338 179.887 177.584 -0.059 0.000 1.170 41 A CA 1.936 53.949 52.037 -0.040 0.000 0.636 41 A CB -0.628 18.369 19.000 -0.005 0.000 0.810 41 A HN 0.326 nan 8.150 nan 0.000 0.448 42 A N -0.217 122.524 122.820 -0.132 0.000 1.855 42 A HA -0.123 4.196 4.320 -0.001 0.000 0.215 42 A C 2.106 179.624 177.584 -0.110 0.000 1.191 42 A CA 1.664 53.612 52.037 -0.148 0.000 0.613 42 A CB -0.447 18.312 19.000 -0.401 0.000 0.829 42 A HN 0.508 nan 8.150 nan 0.000 0.442 43 K N -0.201 120.118 120.400 -0.136 0.000 2.103 43 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 43 K C 2.420 178.993 176.600 -0.044 0.000 1.048 43 K CA 1.559 57.798 56.287 -0.081 0.000 0.930 43 K CB -0.220 32.230 32.500 -0.083 0.000 0.716 43 K HN 0.505 nan 8.250 nan 0.000 0.444 44 S N 0.845 116.519 115.700 -0.043 0.000 2.406 44 S HA -0.109 4.361 4.470 -0.001 0.000 0.228 44 S C 1.755 176.348 174.600 -0.012 0.000 1.020 44 S CA 0.930 59.116 58.200 -0.025 0.000 0.965 44 S CB -0.008 63.178 63.200 -0.023 0.000 0.798 44 S HN 0.178 nan 8.310 nan 0.000 0.488 45 E N 0.917 121.111 120.200 -0.010 0.000 2.106 45 E HA -0.051 4.298 4.350 -0.001 0.000 0.192 45 E C 2.015 178.631 176.600 0.026 0.000 0.984 45 E CA 0.630 57.036 56.400 0.011 0.000 0.806 45 E CB -0.550 29.160 29.700 0.016 0.000 0.750 45 E HN 0.461 nan 8.360 nan 0.000 0.458 46 L N 1.947 123.179 121.223 0.015 0.000 2.017 46 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 46 L C 1.517 178.391 176.870 0.006 0.000 1.073 46 L CA 1.887 56.738 54.840 0.020 0.000 0.745 46 L CB -0.515 41.550 42.059 0.010 0.000 0.894 46 L HN -0.083 nan 8.230 nan 0.000 0.432 47 D N -0.392 120.007 120.400 -0.002 0.000 2.123 47 D HA -0.244 4.396 4.640 -0.001 0.000 0.196 47 D C 2.122 178.421 176.300 -0.001 0.000 0.992 47 D CA 1.530 55.528 54.000 -0.003 0.000 0.833 47 D CB -0.125 40.671 40.800 -0.007 0.000 0.954 47 D HN 0.424 nan 8.370 nan 0.000 0.455 48 K N 0.676 121.077 120.400 0.002 0.000 2.097 48 K HA -0.032 4.287 4.320 -0.001 0.000 0.205 48 K C 1.942 178.546 176.600 0.006 0.000 1.050 48 K CA 1.206 57.496 56.287 0.004 0.000 0.938 48 K CB -0.005 32.499 32.500 0.007 0.000 0.718 48 K HN 0.025 nan 8.250 nan 0.000 0.442 49 A N 0.987 123.812 122.820 0.009 0.000 1.930 49 A HA -0.049 4.270 4.320 -0.001 0.000 0.217 49 A C 1.915 179.483 177.584 -0.027 0.000 1.175 49 A CA 1.054 53.089 52.037 -0.004 0.000 0.627 49 A CB -0.205 18.790 19.000 -0.010 0.000 0.815 49 A HN 0.321 nan 8.150 nan 0.000 0.443 50 I N -1.935 118.624 120.570 -0.020 0.000 3.265 50 I HA 0.160 4.330 4.170 -0.001 0.000 0.282 50 I C 1.681 177.792 176.117 -0.009 0.000 1.207 50 I CA 1.342 62.631 61.300 -0.019 0.000 1.449 50 I CB -1.104 36.888 38.000 -0.014 0.000 1.121 50 I HN 0.504 nan 8.210 nan 0.000 0.442 51 G N 3.001 111.798 108.800 -0.006 0.000 2.142 51 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.225 51 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.225 51 G C 0.314 175.212 174.900 -0.003 0.000 1.015 51 G CA 0.457 45.555 45.100 -0.004 0.000 0.716 51 G HN 0.609 nan 8.290 nan 0.000 0.508 52 R N -2.123 118.375 120.500 -0.003 0.000 2.764 52 R HA 0.467 4.806 4.340 -0.001 0.000 0.276 52 R C -1.099 175.199 176.300 -0.003 0.000 1.021 52 R CA -0.794 55.304 56.100 -0.003 0.000 0.870 52 R CB 0.142 30.441 30.300 -0.002 0.000 1.293 52 R HN 0.070 nan 8.270 nan 0.000 0.469 53 N N 0.088 118.787 118.700 -0.003 0.000 2.469 53 N HA 0.089 4.829 4.740 -0.001 0.000 0.239 53 N C 0.508 176.016 175.510 -0.003 0.000 1.053 53 N CA -0.053 52.995 53.050 -0.004 0.000 0.937 53 N CB 1.254 39.739 38.487 -0.004 0.000 1.163 53 N HN 0.655 nan 8.380 nan 0.000 0.509 54 T N 0.339 114.891 114.554 -0.003 0.000 3.009 54 T HA 0.005 4.354 4.350 -0.001 0.000 0.258 54 T C 1.001 175.701 174.700 -0.000 0.000 1.063 54 T CA 0.112 62.212 62.100 -0.000 0.000 1.139 54 T CB -0.094 68.775 68.868 0.002 0.000 0.890 54 T HN 0.531 nan 8.240 nan 0.000 0.471 55 N N 1.245 119.941 118.700 -0.006 0.000 2.708 55 N HA -0.172 4.567 4.740 -0.001 0.000 0.249 55 N C 0.954 176.461 175.510 -0.004 0.000 1.097 55 N CA 1.434 54.480 53.050 -0.007 0.000 0.710 55 N CB -1.574 36.911 38.487 -0.003 0.000 1.032 55 N HN 1.138 nan 8.380 nan 0.000 0.551 56 G N -3.273 105.524 108.800 -0.005 0.000 2.176 56 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.253 56 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.253 56 G C -0.100 174.815 174.900 0.025 0.000 0.979 56 G CA 0.346 45.447 45.100 0.002 0.000 0.641 56 G HN 0.776 nan 8.290 nan 0.000 0.530 57 V N 1.885 121.812 119.914 0.022 0.000 2.656 57 V HA 0.810 4.929 4.120 -0.001 0.000 0.307 57 V C 0.450 176.559 176.094 0.025 0.000 1.051 57 V CA -0.362 61.956 62.300 0.029 0.000 0.893 57 V CB 1.885 33.721 31.823 0.022 0.000 0.999 57 V HN 0.765 nan 8.190 nan 0.000 0.426 58 I N 0.948 121.537 120.570 0.032 0.000 3.145 58 I HA 0.884 5.053 4.170 -0.001 0.000 0.313 58 I C 0.188 176.319 176.117 0.024 0.000 1.122 58 I CA -0.602 60.713 61.300 0.025 0.000 0.987 58 I CB 2.568 40.584 38.000 0.027 0.000 1.236 58 I HN 0.654 nan 8.210 nan 0.000 0.453 59 T N -0.910 113.655 114.554 0.019 0.000 2.862 59 T HA 0.332 4.681 4.350 -0.001 0.000 0.276 59 T C 0.761 175.473 174.700 0.020 0.000 0.974 59 T CA -0.438 61.671 62.100 0.016 0.000 0.966 59 T CB 1.747 70.622 68.868 0.012 0.000 1.072 59 T HN 0.880 nan 8.240 nan 0.000 0.538 60 K N 0.047 120.457 120.400 0.017 0.000 2.026 60 K HA -0.156 4.163 4.320 -0.001 0.000 0.208 60 K C 1.650 178.267 176.600 0.027 0.000 1.048 60 K CA 1.827 58.125 56.287 0.019 0.000 0.929 60 K CB -0.413 32.094 32.500 0.011 0.000 0.713 60 K HN 0.609 nan 8.250 nan 0.000 0.439 61 D N 0.925 121.338 120.400 0.022 0.000 2.126 61 D HA -0.202 4.437 4.640 -0.001 0.000 0.190 61 D C 1.752 178.071 176.300 0.032 0.000 1.001 61 D CA 1.573 55.587 54.000 0.024 0.000 0.841 61 D CB -0.240 40.568 40.800 0.013 0.000 0.949 61 D HN 0.410 nan 8.370 nan 0.000 0.446 62 E N 0.420 120.635 120.200 0.025 0.000 2.110 62 E HA -0.096 4.253 4.350 -0.001 0.000 0.193 62 E C 2.116 178.737 176.600 0.035 0.000 0.988 62 E CA 0.962 57.374 56.400 0.021 0.000 0.804 62 E CB -0.073 29.633 29.700 0.011 0.000 0.745 62 E HN 0.237 nan 8.360 nan 0.000 0.458 63 A N 1.413 124.261 122.820 0.046 0.000 1.902 63 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 63 A C 1.943 179.601 177.584 0.124 0.000 1.181 63 A CA 1.491 53.568 52.037 0.066 0.000 0.623 63 A CB -0.378 18.652 19.000 0.050 0.000 0.818 63 A HN 0.135 nan 8.150 nan 0.000 0.443 64 E N -0.608 119.668 120.200 0.128 0.000 2.150 64 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 64 E C 2.066 178.789 176.600 0.206 0.000 0.985 64 E CA 1.249 57.775 56.400 0.210 0.000 0.814 64 E CB -0.059 29.726 29.700 0.141 0.000 0.752 64 E HN 0.646 nan 8.360 nan 0.000 0.466 65 K N 0.789 121.260 120.400 0.117 0.000 2.025 65 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 65 K C 2.074 178.738 176.600 0.106 0.000 1.049 65 K CA 0.828 57.167 56.287 0.087 0.000 0.933 65 K CB -0.028 32.496 32.500 0.040 0.000 0.714 65 K HN 0.090 nan 8.250 nan 0.000 0.438 66 L N 0.444 121.716 121.223 0.082 0.000 2.043 66 L HA -0.217 4.122 4.340 -0.001 0.000 0.212 66 L C 2.504 179.531 176.870 0.261 0.000 1.075 66 L CA 1.157 56.024 54.840 0.044 0.000 0.752 66 L CB -0.583 41.395 42.059 -0.135 0.000 0.891 66 L HN 0.230 nan 8.230 nan 0.000 0.432 67 F N 1.527 121.572 119.950 0.159 0.000 2.046 67 F HA -0.239 4.288 4.527 -0.001 0.000 0.297 67 F C 2.517 178.509 175.800 0.320 0.000 1.123 67 F CA 1.547 59.709 58.000 0.270 0.000 1.199 67 F CB -0.771 38.377 39.000 0.246 0.000 0.972 67 F HN 0.113 nan 8.300 nan 0.000 0.474 68 N N 0.640 119.501 118.700 0.269 0.000 2.060 68 N HA -0.255 4.484 4.740 -0.001 0.000 0.195 68 N C 1.848 177.446 175.510 0.147 0.000 1.028 68 N CA 2.076 55.241 53.050 0.191 0.000 0.861 68 N CB -0.666 37.887 38.487 0.110 0.000 1.029 68 N HN 0.551 nan 8.380 nan 0.000 0.428 69 Q N 0.061 119.945 119.800 0.140 0.000 2.119 69 Q HA -0.092 4.247 4.340 -0.001 0.000 0.201 69 Q C 1.130 177.202 176.000 0.121 0.000 0.972 69 Q CA 1.013 56.879 55.803 0.106 0.000 0.847 69 Q CB 0.021 28.809 28.738 0.083 0.000 0.903 69 Q HN 0.363 nan 8.270 nan 0.000 0.433 70 D N -0.108 120.411 120.400 0.198 0.000 2.149 70 D HA -0.092 4.548 4.640 -0.001 0.000 0.201 70 D C 1.991 178.417 176.300 0.209 0.000 0.972 70 D CA 0.764 54.887 54.000 0.205 0.000 0.835 70 D CB -0.020 40.971 40.800 0.318 0.000 0.966 70 D HN 0.038 nan 8.370 nan 0.000 0.476 71 V N 1.039 121.046 119.914 0.155 0.000 2.295 71 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 71 V C 2.092 178.169 176.094 -0.029 0.000 1.049 71 V CA 1.815 64.090 62.300 -0.041 0.000 1.024 71 V CB -0.486 30.981 31.823 -0.592 0.000 0.648 71 V HN 0.076 nan 8.190 nan 0.000 0.447 72 D N 0.049 120.454 120.400 0.008 0.000 2.123 72 D HA -0.183 4.457 4.640 -0.001 0.000 0.196 72 D C 2.102 178.405 176.300 0.005 0.000 0.992 72 D CA 1.593 55.604 54.000 0.018 0.000 0.833 72 D CB -0.144 40.683 40.800 0.044 0.000 0.954 72 D HN 0.407 nan 8.370 nan 0.000 0.455 73 A N 0.149 122.980 122.820 0.019 0.000 1.929 73 A HA 0.105 4.425 4.320 -0.001 0.000 0.216 73 A C 2.276 179.848 177.584 -0.021 0.000 1.176 73 A CA 1.748 53.784 52.037 -0.002 0.000 0.628 73 A CB -0.842 18.159 19.000 0.002 0.000 0.816 73 A HN 0.301 nan 8.150 nan 0.000 0.444 74 A N -0.248 122.571 122.820 -0.001 0.000 1.877 74 A HA -0.023 4.296 4.320 -0.001 0.000 0.216 74 A C 2.221 179.771 177.584 -0.057 0.000 1.186 74 A CA 1.848 53.881 52.037 -0.006 0.000 0.620 74 A CB -1.080 17.974 19.000 0.090 0.000 0.822 74 A HN 0.390 nan 8.150 nan 0.000 0.443 75 V N 0.160 120.033 119.914 -0.069 0.000 2.231 75 V HA -0.354 3.765 4.120 -0.001 0.000 0.248 75 V C 2.656 178.648 176.094 -0.169 0.000 1.054 75 V CA 2.521 64.735 62.300 -0.144 0.000 1.015 75 V CB -0.937 30.830 31.823 -0.093 0.000 0.638 75 V HN 0.549 nan 8.190 nan 0.000 0.444 76 R N 0.101 120.542 120.500 -0.098 0.000 2.091 76 R HA -0.129 4.210 4.340 -0.001 0.000 0.238 76 R C 2.515 178.765 176.300 -0.084 0.000 1.136 76 R CA 1.498 57.550 56.100 -0.081 0.000 0.959 76 R CB -0.996 29.277 30.300 -0.044 0.000 0.856 76 R HN 0.626 nan 8.270 nan 0.000 0.437 77 G N 1.314 110.069 108.800 -0.075 0.000 2.469 77 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.219 77 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.219 77 G C 1.440 176.286 174.900 -0.091 0.000 1.150 77 G CA 0.874 45.931 45.100 -0.071 0.000 0.763 77 G HN 0.197 nan 8.290 nan 0.000 0.561 78 I N 0.338 120.824 120.570 -0.139 0.000 2.179 78 I HA -0.118 4.052 4.170 -0.001 0.000 0.242 78 I C 2.597 178.607 176.117 -0.178 0.000 1.088 78 I CA 0.772 61.964 61.300 -0.180 0.000 1.357 78 I CB -0.114 37.683 38.000 -0.339 0.000 1.051 78 I HN 0.126 nan 8.210 nan 0.000 0.409 79 L N -0.159 120.942 121.223 -0.204 0.000 2.291 79 L HA -0.100 4.239 4.340 -0.001 0.000 0.214 79 L C 2.272 179.100 176.870 -0.070 0.000 1.120 79 L CA 0.929 55.686 54.840 -0.139 0.000 0.799 79 L CB -0.463 41.517 42.059 -0.132 0.000 0.925 79 L HN 0.158 nan 8.230 nan 0.000 0.446 80 R N -0.490 119.972 120.500 -0.063 0.000 2.300 80 R HA 0.063 4.403 4.340 -0.001 0.000 0.199 80 R C 0.609 176.890 176.300 -0.031 0.000 0.920 80 R CA -0.131 55.946 56.100 -0.039 0.000 1.046 80 R CB -0.005 30.273 30.300 -0.035 0.000 0.984 80 R HN 0.220 nan 8.270 nan 0.000 0.493 81 N N 0.679 119.358 118.700 -0.036 0.000 2.419 81 N HA 0.097 4.836 4.740 -0.001 0.000 0.264 81 N C 0.449 175.954 175.510 -0.009 0.000 1.031 81 N CA 0.055 53.091 53.050 -0.022 0.000 0.951 81 N CB 1.710 40.182 38.487 -0.026 0.000 1.101 81 N HN 0.022 nan 8.380 nan 0.000 0.488 82 A N 4.531 127.349 122.820 -0.003 0.000 1.933 82 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 82 A C 1.888 179.479 177.584 0.010 0.000 1.175 82 A CA 1.467 53.506 52.037 0.004 0.000 0.628 82 A CB -0.048 18.954 19.000 0.003 0.000 0.814 82 A HN 0.686 nan 8.150 nan 0.000 0.444 83 K N -0.371 120.036 120.400 0.011 0.000 2.116 83 K HA 0.188 4.508 4.320 -0.001 0.000 0.203 83 K C 1.683 178.299 176.600 0.027 0.000 1.052 83 K CA 0.824 57.122 56.287 0.017 0.000 0.952 83 K CB -0.236 32.275 32.500 0.018 0.000 0.729 83 K HN 0.482 nan 8.250 nan 0.000 0.446 84 L N 0.231 121.468 121.223 0.024 0.000 2.202 84 L HA 0.035 4.374 4.340 -0.001 0.000 0.205 84 L C 2.364 179.278 176.870 0.073 0.000 1.083 84 L CA 0.697 55.562 54.840 0.041 0.000 0.790 84 L CB -0.268 41.800 42.059 0.014 0.000 0.942 84 L HN 0.113 nan 8.230 nan 0.000 0.452 85 K N 0.846 121.273 120.400 0.044 0.000 2.032 85 K HA -0.177 4.143 4.320 -0.001 0.000 0.209 85 K C -0.596 176.072 176.600 0.113 0.000 1.048 85 K CA 1.678 58.004 56.287 0.065 0.000 0.927 85 K CB -0.747 31.768 32.500 0.025 0.000 0.712 85 K HN 0.157 nan 8.250 nan 0.000 0.441 86 P HA -0.104 nan 4.420 nan 0.000 0.220 86 P C 1.308 178.660 177.300 0.087 0.000 1.148 86 P CA 0.876 64.019 63.100 0.071 0.000 0.803 86 P CB 0.082 31.808 31.700 0.043 0.000 0.782 87 V N -1.409 118.565 119.914 0.100 0.000 2.323 87 V HA -0.236 3.884 4.120 -0.001 0.000 0.244 87 V C 2.350 178.536 176.094 0.153 0.000 1.041 87 V CA 1.499 63.861 62.300 0.105 0.000 1.025 87 V CB -1.473 30.403 31.823 0.088 0.000 0.656 87 V HN 0.004 nan 8.190 nan 0.000 0.451 88 Y N 1.581 121.915 120.300 0.057 0.000 2.128 88 Y HA -0.272 4.277 4.550 -0.003 0.000 0.284 88 Y C 2.383 178.320 175.900 0.061 0.000 1.154 88 Y CA 2.123 60.263 58.100 0.066 0.000 1.149 88 Y CB -0.261 38.227 38.460 0.047 0.000 0.976 88 Y HN 0.299 nan 8.280 nan 0.000 0.505 89 D N -0.825 119.701 120.400 0.209 0.000 2.218 89 D HA -0.162 4.477 4.640 -0.001 0.000 0.204 89 D C 2.379 178.703 176.300 0.040 0.000 0.976 89 D CA 1.532 55.601 54.000 0.115 0.000 0.853 89 D CB -0.421 40.451 40.800 0.120 0.000 0.939 89 D HN 0.499 nan 8.370 nan 0.000 0.481 90 S N -0.470 115.258 115.700 0.048 0.000 2.461 90 S HA -0.016 4.453 4.470 -0.001 0.000 0.228 90 S C 1.044 175.679 174.600 0.058 0.000 1.005 90 S CA -0.013 58.215 58.200 0.047 0.000 0.942 90 S CB -0.218 63.013 63.200 0.051 0.000 0.776 90 S HN 0.101 nan 8.310 nan 0.000 0.514 91 L N 3.256 124.491 121.223 0.020 0.000 2.399 91 L HA 0.356 4.696 4.340 -0.001 0.000 0.266 91 L C 0.628 177.459 176.870 -0.064 0.000 1.114 91 L CA -0.925 53.929 54.840 0.024 0.000 0.804 91 L CB 0.484 42.536 42.059 -0.011 0.000 1.146 91 L HN 0.360 nan 8.230 nan 0.000 0.451 92 D N 1.511 121.882 120.400 -0.050 0.000 2.384 92 D HA 0.044 4.684 4.640 -0.001 0.000 0.244 92 D C 0.755 176.961 176.300 -0.157 0.000 1.251 92 D CA -0.092 53.853 54.000 -0.092 0.000 0.961 92 D CB 1.249 41.990 40.800 -0.099 0.000 1.116 92 D HN 0.569 nan 8.370 nan 0.000 0.484 93 A N 0.405 123.146 122.820 -0.131 0.000 1.929 93 A HA -0.052 4.267 4.320 -0.001 0.000 0.216 93 A C 2.399 179.887 177.584 -0.160 0.000 1.176 93 A CA 1.135 53.103 52.037 -0.114 0.000 0.628 93 A CB -0.784 18.197 19.000 -0.031 0.000 0.816 93 A HN 0.424 nan 8.150 nan 0.000 0.444 94 V N 0.074 119.825 119.914 -0.271 0.000 2.358 94 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 94 V C 2.566 178.335 176.094 -0.542 0.000 1.047 94 V CA 2.150 64.113 62.300 -0.560 0.000 1.035 94 V CB -0.807 30.550 31.823 -0.777 0.000 0.658 94 V HN 0.505 nan 8.190 nan 0.000 0.452 95 R N -0.412 119.845 120.500 -0.405 0.000 2.153 95 R HA -0.001 4.338 4.340 -0.001 0.000 0.218 95 R C 2.515 178.678 176.300 -0.229 0.000 1.072 95 R CA 0.667 56.561 56.100 -0.343 0.000 0.990 95 R CB -0.251 29.926 30.300 -0.205 0.000 0.889 95 R HN 0.471 nan 8.270 nan 0.000 0.452 96 R N 0.530 120.891 120.500 -0.232 0.000 2.105 96 R HA -0.119 4.221 4.340 -0.001 0.000 0.239 96 R C 2.283 178.541 176.300 -0.069 0.000 1.135 96 R CA 1.534 57.486 56.100 -0.247 0.000 0.967 96 R CB -0.347 29.674 30.300 -0.466 0.000 0.861 96 R HN 0.182 nan 8.270 nan 0.000 0.442 97 A N 1.030 123.783 122.820 -0.111 0.000 1.933 97 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 97 A C 2.338 179.845 177.584 -0.128 0.000 1.175 97 A CA 1.695 53.709 52.037 -0.039 0.000 0.628 97 A CB -0.579 18.499 19.000 0.131 0.000 0.814 97 A HN 0.416 nan 8.150 nan 0.000 0.444 98 A N -0.156 122.456 122.820 -0.346 0.000 1.898 98 A HA 0.190 4.509 4.320 -0.001 0.000 0.216 98 A C 2.498 179.900 177.584 -0.304 0.000 1.181 98 A CA 1.956 53.658 52.037 -0.559 0.000 0.620 98 A CB -0.985 17.129 19.000 -1.477 0.000 0.819 98 A HN 1.046 nan 8.150 nan 0.000 0.442 99 A N 0.048 122.841 122.820 -0.045 0.000 1.933 99 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 99 A C 2.098 179.768 177.584 0.143 0.000 1.175 99 A CA 1.558 53.751 52.037 0.260 0.000 0.628 99 A CB -0.620 18.613 19.000 0.389 0.000 0.814 99 A HN 0.517 nan 8.150 nan 0.000 0.444 100 I N -0.215 120.428 120.570 0.122 0.000 2.252 100 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 100 I C 2.501 178.666 176.117 0.079 0.000 1.102 100 I CA 1.274 62.627 61.300 0.089 0.000 1.385 100 I CB -0.524 37.512 38.000 0.059 0.000 1.064 100 I HN 0.405 nan 8.210 nan 0.000 0.414 101 N N 1.524 120.244 118.700 0.033 0.000 2.061 101 N HA -0.219 4.521 4.740 -0.001 0.000 0.193 101 N C 1.970 177.555 175.510 0.125 0.000 1.030 101 N CA 1.899 54.984 53.050 0.058 0.000 0.856 101 N CB -0.129 38.384 38.487 0.043 0.000 1.023 101 N HN 0.281 nan 8.380 nan 0.000 0.424 102 M N 0.000 119.626 119.600 0.043 0.000 2.080 102 M HA -0.160 4.319 4.480 -0.001 0.000 0.260 102 M C 2.286 178.532 176.300 -0.090 0.000 1.068 102 M CA 1.289 56.518 55.300 -0.117 0.000 1.109 102 M CB -0.332 32.092 32.600 -0.293 0.000 1.342 102 M HN -0.038 nan 8.290 nan 0.000 0.405 103 V N -0.077 119.825 119.914 -0.021 0.000 2.295 103 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 103 V C 2.142 178.264 176.094 0.047 0.000 1.049 103 V CA 1.934 64.226 62.300 -0.013 0.000 1.024 103 V CB -0.834 30.988 31.823 -0.001 0.000 0.648 103 V HN 0.357 nan 8.190 nan 0.000 0.447 104 F N 0.651 120.585 119.950 -0.027 0.000 2.115 104 F HA -0.304 4.222 4.527 -0.002 0.000 0.300 104 F C 2.590 178.404 175.800 0.024 0.000 1.092 104 F CA 2.524 60.529 58.000 0.008 0.000 1.245 104 F CB -0.212 38.809 39.000 0.035 0.000 0.995 104 F HN 0.146 nan 8.300 nan 0.000 0.481 105 Q N -0.187 119.780 119.800 0.279 0.000 2.096 105 Q HA -0.145 4.194 4.340 -0.001 0.000 0.197 105 Q C 1.838 177.876 176.000 0.064 0.000 0.964 105 Q CA 1.768 57.696 55.803 0.208 0.000 0.838 105 Q CB -0.021 28.869 28.738 0.253 0.000 0.906 105 Q HN 0.636 nan 8.270 nan 0.000 0.444 106 M N -2.591 116.999 119.600 -0.017 0.000 2.347 106 M HA 0.410 4.889 4.480 -0.001 0.000 0.324 106 M C 0.336 176.605 176.300 -0.051 0.000 1.028 106 M CA 0.344 55.623 55.300 -0.035 0.000 0.988 106 M CB 1.420 33.966 32.600 -0.090 0.000 1.528 106 M HN 0.091 nan 8.290 nan 0.000 0.550 107 G N 2.767 111.526 108.800 -0.068 0.000 2.819 107 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.682 107 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.682 107 G C 0.094 174.957 174.900 -0.062 0.000 1.481 107 G CA 0.197 45.255 45.100 -0.070 0.000 0.904 107 G HN 0.829 nan 8.290 nan 0.000 0.563 108 E N -0.811 119.357 120.200 -0.053 0.000 2.150 108 E HA -0.094 4.255 4.350 -0.001 0.000 0.193 108 E C 2.175 178.759 176.600 -0.027 0.000 0.985 108 E CA 1.834 58.208 56.400 -0.044 0.000 0.814 108 E CB -0.332 29.342 29.700 -0.042 0.000 0.752 108 E HN 0.505 nan 8.360 nan 0.000 0.466 109 T N 0.717 115.260 114.554 -0.019 0.000 2.746 109 T HA -0.083 4.266 4.350 -0.001 0.000 0.267 109 T C 1.875 176.590 174.700 0.024 0.000 1.039 109 T CA 1.312 63.413 62.100 0.002 0.000 1.142 109 T CB -0.694 68.174 68.868 0.001 0.000 0.866 109 T HN 0.490 nan 8.240 nan 0.000 0.444 110 G N 1.382 110.191 108.800 0.015 0.000 2.514 110 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.217 110 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.217 110 G C 1.690 176.626 174.900 0.061 0.000 1.198 110 G CA 1.235 46.365 45.100 0.049 0.000 0.780 110 G HN 0.450 nan 8.290 nan 0.000 0.565 111 V N 1.585 121.451 119.914 -0.080 0.000 2.358 111 V HA -0.045 4.075 4.120 -0.001 0.000 0.246 111 V C 3.306 179.413 176.094 0.022 0.000 1.047 111 V CA 1.753 63.944 62.300 -0.182 0.000 1.035 111 V CB -0.946 30.741 31.823 -0.228 0.000 0.658 111 V HN 0.482 nan 8.190 nan 0.000 0.452 112 A N 0.864 123.703 122.820 0.031 0.000 2.084 112 A HA -0.113 4.206 4.320 -0.001 0.000 0.221 112 A C 2.225 179.868 177.584 0.097 0.000 1.161 112 A CA 1.700 53.769 52.037 0.053 0.000 0.653 112 A CB -0.959 18.057 19.000 0.027 0.000 0.802 112 A HN 0.576 nan 8.150 nan 0.000 0.457 113 G N -2.221 106.672 108.800 0.155 0.000 2.848 113 G HA2 0.137 4.096 3.960 -0.001 0.000 0.208 113 G HA3 0.137 4.096 3.960 -0.001 0.000 0.208 113 G C 0.299 175.297 174.900 0.163 0.000 1.152 113 G CA -0.007 45.181 45.100 0.148 0.000 0.789 113 G HN 0.364 nan 8.290 nan 0.000 0.531 114 F N 1.926 121.857 119.950 -0.032 0.000 2.871 114 F HA 0.253 4.779 4.527 -0.002 0.000 0.317 114 F C 1.940 177.719 175.800 -0.034 0.000 1.193 114 F CA -0.673 57.308 58.000 -0.033 0.000 1.311 114 F CB -0.297 38.668 39.000 -0.059 0.000 1.380 114 F HN -0.070 nan 8.300 nan 0.000 0.557 115 T N -0.676 113.922 114.554 0.073 0.000 2.635 115 T HA -0.250 4.099 4.350 -0.001 0.000 0.267 115 T C 2.054 176.764 174.700 0.018 0.000 1.040 115 T CA 1.811 63.933 62.100 0.036 0.000 1.156 115 T CB -0.076 68.797 68.868 0.008 0.000 0.863 115 T HN 0.352 nan 8.240 nan 0.000 0.430 116 N N 1.138 119.838 118.700 -0.001 0.000 2.120 116 N HA -0.049 4.690 4.740 -0.001 0.000 0.188 116 N C 2.221 177.730 175.510 -0.002 0.000 1.024 116 N CA 1.220 54.263 53.050 -0.011 0.000 0.852 116 N CB -0.509 37.962 38.487 -0.026 0.000 1.003 116 N HN 0.309 nan 8.380 nan 0.000 0.424 117 S N 1.659 117.376 115.700 0.028 0.000 2.356 117 S HA 0.017 4.486 4.470 -0.001 0.000 0.223 117 S C 2.243 176.828 174.600 -0.025 0.000 1.032 117 S CA 0.596 58.811 58.200 0.025 0.000 1.005 117 S CB -0.346 62.924 63.200 0.117 0.000 0.867 117 S HN 0.226 nan 8.310 nan 0.000 0.449 118 L N 1.156 122.380 121.223 0.002 0.000 2.013 118 L HA -0.196 4.143 4.340 -0.001 0.000 0.212 118 L C 2.768 179.621 176.870 -0.028 0.000 1.073 118 L CA 1.685 56.514 54.840 -0.017 0.000 0.753 118 L CB -0.530 41.539 42.059 0.017 0.000 0.890 118 L HN 0.275 nan 8.230 nan 0.000 0.432 119 R N 0.142 120.627 120.500 -0.024 0.000 2.096 119 R HA -0.164 4.175 4.340 -0.001 0.000 0.235 119 R C 2.305 178.564 176.300 -0.068 0.000 1.127 119 R CA 1.531 57.608 56.100 -0.038 0.000 0.968 119 R CB -0.129 30.152 30.300 -0.032 0.000 0.861 119 R HN 0.298 nan 8.270 nan 0.000 0.440 120 M N 0.207 119.764 119.600 -0.073 0.000 2.254 120 M HA -0.103 4.377 4.480 -0.001 0.000 0.265 120 M C 2.086 178.291 176.300 -0.158 0.000 1.066 120 M CA 1.261 56.496 55.300 -0.108 0.000 1.123 120 M CB -0.010 32.544 32.600 -0.077 0.000 1.388 120 M HN 0.170 nan 8.290 nan 0.000 0.425 121 L N -0.382 120.777 121.223 -0.107 0.000 2.056 121 L HA -0.226 4.113 4.340 -0.001 0.000 0.207 121 L C 2.611 179.420 176.870 -0.102 0.000 1.078 121 L CA 1.406 56.210 54.840 -0.060 0.000 0.749 121 L CB -0.635 41.395 42.059 -0.049 0.000 0.901 121 L HN 0.359 nan 8.230 nan 0.000 0.433 122 Q N -0.102 119.653 119.800 -0.075 0.000 2.135 122 Q HA -0.255 4.084 4.340 -0.001 0.000 0.204 122 Q C 2.012 177.933 176.000 -0.132 0.000 0.981 122 Q CA 1.560 57.326 55.803 -0.061 0.000 0.856 122 Q CB 0.102 28.819 28.738 -0.035 0.000 0.902 122 Q HN 0.537 nan 8.270 nan 0.000 0.425 123 Q N -0.420 119.265 119.800 -0.191 0.000 2.403 123 Q HA 0.033 4.373 4.340 -0.001 0.000 0.203 123 Q C -0.400 175.366 176.000 -0.391 0.000 0.932 123 Q CA 0.197 55.866 55.803 -0.222 0.000 0.945 123 Q CB 0.523 29.156 28.738 -0.175 0.000 1.045 123 Q HN 0.186 nan 8.270 nan 0.000 0.511 124 K N 0.250 120.253 120.400 -0.662 0.000 3.192 124 K HA -0.189 4.130 4.320 -0.001 0.000 0.278 124 K C -0.672 175.122 176.600 -1.343 0.000 1.164 124 K CA 0.417 55.831 56.287 -1.455 0.000 0.816 124 K CB -1.289 30.643 32.500 -0.947 0.000 1.256 124 K HN 0.200 nan 8.250 nan 0.000 0.497 125 R N 0.386 120.431 120.500 -0.758 0.000 2.870 125 R HA 0.097 4.436 4.340 -0.001 0.000 0.254 125 R C 0.698 176.858 176.300 -0.234 0.000 1.392 125 R CA -0.227 55.621 56.100 -0.419 0.000 1.322 125 R CB -0.178 29.984 30.300 -0.231 0.000 1.205 125 R HN 0.282 nan 8.270 nan 0.000 0.597 126 W N 0.642 121.942 121.300 0.000 0.000 2.379 126 W HA -0.133 4.527 4.660 0.000 0.000 0.307 126 W C 1.279 177.810 176.519 0.019 0.000 1.200 126 W CA 0.253 57.607 57.345 0.015 0.000 1.297 126 W CB 0.056 29.534 29.460 0.030 0.000 1.140 126 W HN 0.397 nan 8.180 nan 0.000 0.507 127 D N 0.347 120.876 120.400 0.215 0.000 2.144 127 D HA -0.153 4.486 4.640 -0.001 0.000 0.199 127 D C 1.749 178.097 176.300 0.081 0.000 0.984 127 D CA 1.447 55.526 54.000 0.131 0.000 0.834 127 D CB -0.404 40.450 40.800 0.089 0.000 0.955 127 D HN 0.292 nan 8.370 nan 0.000 0.465 128 E N 0.279 120.506 120.200 0.047 0.000 2.152 128 E HA -0.023 4.326 4.350 -0.001 0.000 0.192 128 E C 2.053 178.669 176.600 0.026 0.000 0.983 128 E CA 0.814 57.224 56.400 0.017 0.000 0.818 128 E CB -0.004 29.686 29.700 -0.017 0.000 0.758 128 E HN 0.196 nan 8.360 nan 0.000 0.467 129 A N 1.592 124.440 122.820 0.046 0.000 1.898 129 A HA -0.088 4.231 4.320 -0.001 0.000 0.216 129 A C 2.402 180.038 177.584 0.085 0.000 1.181 129 A CA 1.544 53.609 52.037 0.047 0.000 0.620 129 A CB -0.640 18.383 19.000 0.039 0.000 0.819 129 A HN 0.285 nan 8.150 nan 0.000 0.442 130 A N -0.463 122.431 122.820 0.123 0.000 1.883 130 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 130 A C 2.247 179.872 177.584 0.068 0.000 1.186 130 A CA 1.914 54.031 52.037 0.134 0.000 0.624 130 A CB -1.069 18.014 19.000 0.139 0.000 0.822 130 A HN 0.398 nan 8.150 nan 0.000 0.444 131 V N 1.159 121.094 119.914 0.035 0.000 2.287 131 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 131 V C 2.539 178.622 176.094 -0.018 0.000 1.053 131 V CA 2.264 64.557 62.300 -0.012 0.000 1.027 131 V CB -0.909 30.909 31.823 -0.009 0.000 0.646 131 V HN 0.755 nan 8.190 nan 0.000 0.447 132 N N 0.030 118.738 118.700 0.014 0.000 2.188 132 N HA -0.111 4.628 4.740 -0.001 0.000 0.184 132 N C 1.893 177.445 175.510 0.071 0.000 1.018 132 N CA 1.313 54.373 53.050 0.017 0.000 0.858 132 N CB -0.059 38.436 38.487 0.014 0.000 0.989 132 N HN 0.431 nan 8.380 nan 0.000 0.426 133 L N 0.913 122.230 121.223 0.157 0.000 2.079 133 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 133 L C 2.521 179.593 176.870 0.336 0.000 1.081 133 L CA 1.259 56.321 54.840 0.370 0.000 0.752 133 L CB -0.412 41.920 42.059 0.456 0.000 0.896 133 L HN 0.164 nan 8.230 nan 0.000 0.433 134 A N -0.497 122.333 122.820 0.017 0.000 2.121 134 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 134 A C 1.321 178.726 177.584 -0.298 0.000 1.154 134 A CA 0.852 52.621 52.037 -0.447 0.000 0.679 134 A CB -0.283 18.249 19.000 -0.780 0.000 0.795 134 A HN 0.272 nan 8.150 nan 0.000 0.458 135 K N 1.714 122.066 120.400 -0.080 0.000 2.333 135 K HA 0.266 4.585 4.320 -0.001 0.000 0.241 135 K C -0.692 175.921 176.600 0.022 0.000 1.193 135 K CA 0.218 56.483 56.287 -0.037 0.000 1.142 135 K CB -0.059 32.413 32.500 -0.046 0.000 1.731 135 K HN 0.497 nan 8.250 nan 0.000 0.344 136 S N -1.025 114.748 115.700 0.121 0.000 2.547 136 S HA 0.263 4.733 4.470 -0.001 0.000 0.270 136 S C 0.491 175.243 174.600 0.254 0.000 1.150 136 S CA -1.161 57.145 58.200 0.177 0.000 0.850 136 S CB 1.936 65.354 63.200 0.364 0.000 1.118 136 S HN 0.496 nan 8.310 nan 0.000 0.461 137 R N 0.025 120.659 120.500 0.222 0.000 2.091 137 R HA -0.129 4.210 4.340 -0.001 0.000 0.238 137 R C 1.881 178.367 176.300 0.311 0.000 1.136 137 R CA 2.150 58.381 56.100 0.218 0.000 0.959 137 R CB -0.517 29.889 30.300 0.176 0.000 0.856 137 R HN 0.799 nan 8.270 nan 0.000 0.437 138 W N 0.741 122.176 121.300 0.224 0.000 2.302 138 W HA -0.327 4.333 4.660 0.000 0.000 0.320 138 W C 1.918 178.568 176.519 0.218 0.000 1.241 138 W CA 2.046 59.533 57.345 0.236 0.000 1.264 138 W CB -1.036 28.631 29.460 0.346 0.000 1.154 138 W HN 0.230 nan 8.180 nan 0.000 0.483 139 Y N 1.543 121.836 120.300 -0.012 0.000 2.181 139 Y HA -0.251 4.298 4.550 -0.001 0.000 0.288 139 Y C 2.146 177.958 175.900 -0.148 0.000 1.146 139 Y CA 2.730 60.649 58.100 -0.301 0.000 1.164 139 Y CB -0.919 37.467 38.460 -0.123 0.000 0.982 139 Y HN 0.038 nan 8.280 nan 0.000 0.515 140 N N -0.675 118.090 118.700 0.109 0.000 2.331 140 N HA -0.155 4.584 4.740 -0.001 0.000 0.180 140 N C 1.639 177.113 175.510 -0.060 0.000 1.019 140 N CA 1.177 54.244 53.050 0.029 0.000 0.881 140 N CB -0.024 38.531 38.487 0.114 0.000 0.972 140 N HN 0.367 nan 8.380 nan 0.000 0.435 141 Q N -0.472 119.311 119.800 -0.029 0.000 2.123 141 Q HA 0.049 4.388 4.340 -0.001 0.000 0.196 141 Q C 0.568 176.512 176.000 -0.092 0.000 0.958 141 Q CA 1.103 56.888 55.803 -0.029 0.000 0.841 141 Q CB -0.108 28.655 28.738 0.042 0.000 0.915 141 Q HN 0.414 nan 8.270 nan 0.000 0.455 142 T N -1.571 112.883 114.554 -0.167 0.000 3.401 142 T HA 0.298 4.648 4.350 -0.001 0.000 0.341 142 T C -2.272 172.186 174.700 -0.403 0.000 1.674 142 T CA -1.640 60.337 62.100 -0.206 0.000 1.600 142 T CB 1.303 70.112 68.868 -0.097 0.000 0.974 142 T HN -0.096 nan 8.240 nan 0.000 0.672 143 P HA -0.074 nan 4.420 nan 0.000 0.217 143 P C 1.113 178.129 177.300 -0.474 0.000 1.150 143 P CA 1.041 63.702 63.100 -0.733 0.000 0.832 143 P CB 0.218 31.527 31.700 -0.652 0.000 0.787 144 N N -0.236 118.289 118.700 -0.292 0.000 2.084 144 N HA -0.131 4.608 4.740 -0.001 0.000 0.190 144 N C 2.004 177.405 175.510 -0.180 0.000 1.030 144 N CA 0.967 53.897 53.050 -0.199 0.000 0.849 144 N CB -0.833 37.571 38.487 -0.138 0.000 1.012 144 N HN 0.118 nan 8.380 nan 0.000 0.423 145 R N 0.680 121.084 120.500 -0.161 0.000 2.073 145 R HA 0.054 4.393 4.340 -0.001 0.000 0.229 145 R C 1.890 178.128 176.300 -0.104 0.000 1.120 145 R CA 1.186 57.240 56.100 -0.077 0.000 0.967 145 R CB -0.277 30.034 30.300 0.018 0.000 0.862 145 R HN 0.187 nan 8.270 nan 0.000 0.436 146 A N 1.777 124.379 122.820 -0.364 0.000 1.883 146 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 146 A C 2.056 179.516 177.584 -0.206 0.000 1.186 146 A CA 1.809 53.446 52.037 -0.667 0.000 0.624 146 A CB -0.422 17.791 19.000 -1.311 0.000 0.822 146 A HN 0.362 nan 8.150 nan 0.000 0.444 147 K N -0.680 119.640 120.400 -0.132 0.000 2.074 147 K HA -0.179 4.140 4.320 -0.001 0.000 0.209 147 K C 2.298 178.901 176.600 0.005 0.000 1.048 147 K CA 1.590 57.885 56.287 0.014 0.000 0.926 147 K CB -0.246 32.243 32.500 -0.019 0.000 0.713 147 K HN 0.423 nan 8.250 nan 0.000 0.444 148 R N 0.498 120.958 120.500 -0.067 0.000 2.091 148 R HA -0.116 4.223 4.340 -0.001 0.000 0.238 148 R C 2.357 178.704 176.300 0.077 0.000 1.136 148 R CA 1.443 57.463 56.100 -0.134 0.000 0.959 148 R CB -0.477 29.572 30.300 -0.418 0.000 0.856 148 R HN 0.043 nan 8.270 nan 0.000 0.437 149 V N 1.288 121.316 119.914 0.190 0.000 2.323 149 V HA -0.193 3.926 4.120 -0.001 0.000 0.244 149 V C 2.299 178.545 176.094 0.253 0.000 1.041 149 V CA 1.529 63.981 62.300 0.253 0.000 1.025 149 V CB -0.384 31.701 31.823 0.437 0.000 0.656 149 V HN 0.250 nan 8.190 nan 0.000 0.451 150 I N 0.307 121.097 120.570 0.366 0.000 2.208 150 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 150 I C 2.539 178.809 176.117 0.254 0.000 1.097 150 I CA 1.940 63.480 61.300 0.401 0.000 1.363 150 I CB -0.635 37.553 38.000 0.314 0.000 1.051 150 I HN 0.317 nan 8.210 nan 0.000 0.413 151 T N -0.156 114.484 114.554 0.143 0.000 2.833 151 T HA -0.149 4.200 4.350 -0.001 0.000 0.269 151 T C 1.871 176.584 174.700 0.022 0.000 1.054 151 T CA 1.892 64.036 62.100 0.074 0.000 1.135 151 T CB -0.283 68.607 68.868 0.036 0.000 0.869 151 T HN 0.390 nan 8.240 nan 0.000 0.466 152 T N 1.507 116.062 114.554 0.001 0.000 2.777 152 T HA 0.011 4.360 4.350 -0.001 0.000 0.266 152 T C 1.525 176.092 174.700 -0.221 0.000 1.040 152 T CA 0.840 62.849 62.100 -0.152 0.000 1.141 152 T CB -0.397 68.367 68.868 -0.173 0.000 0.868 152 T HN 0.254 nan 8.240 nan 0.000 0.444 153 F N 1.327 121.225 119.950 -0.087 0.000 2.186 153 F HA 0.126 4.652 4.527 -0.000 0.000 0.299 153 F C 2.547 178.221 175.800 -0.211 0.000 1.090 153 F CA 0.559 58.483 58.000 -0.128 0.000 1.307 153 F CB -0.354 38.678 39.000 0.054 0.000 1.019 153 F HN -0.027 nan 8.300 nan 0.000 0.489 154 R N -0.192 120.378 120.500 0.117 0.000 2.075 154 R HA -0.124 4.215 4.340 -0.001 0.000 0.232 154 R C 2.057 178.280 176.300 -0.129 0.000 1.126 154 R CA 1.998 58.138 56.100 0.065 0.000 0.963 154 R CB -0.304 30.066 30.300 0.116 0.000 0.858 154 R HN 0.399 nan 8.270 nan 0.000 0.435 155 T N -4.658 109.794 114.554 -0.170 0.000 3.015 155 T HA 0.200 4.550 4.350 -0.001 0.000 0.250 155 T C 1.257 175.769 174.700 -0.314 0.000 1.057 155 T CA 0.484 62.467 62.100 -0.195 0.000 1.066 155 T CB 0.750 69.552 68.868 -0.110 0.000 0.959 155 T HN 0.359 nan 8.240 nan 0.000 0.488 156 G N 1.893 110.445 108.800 -0.412 0.000 2.179 156 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.257 156 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.257 156 G C 0.226 174.882 174.900 -0.408 0.000 1.010 156 G CA 0.819 45.647 45.100 -0.454 0.000 0.736 156 G HN 1.272 nan 8.290 nan 0.000 0.513 157 T N -4.660 109.680 114.554 -0.357 0.000 2.907 157 T HA 0.582 4.931 4.350 -0.001 0.000 0.290 157 T C 0.389 174.902 174.700 -0.312 0.000 1.066 157 T CA -0.540 61.376 62.100 -0.307 0.000 1.012 157 T CB 1.342 70.145 68.868 -0.109 0.000 1.184 157 T HN 0.297 nan 8.240 nan 0.000 0.522 158 W N 0.341 121.643 121.300 0.004 0.000 3.400 158 W HA 0.242 4.901 4.660 -0.001 0.000 0.347 158 W C 0.898 177.483 176.519 0.111 0.000 1.218 158 W CA -0.592 56.791 57.345 0.063 0.000 1.837 158 W CB 0.063 29.536 29.460 0.022 0.000 1.067 158 W HN 0.736 nan 8.180 nan 0.000 0.701 159 D N 0.888 121.419 120.400 0.218 0.000 2.123 159 D HA -0.212 4.427 4.640 -0.001 0.000 0.196 159 D C 2.250 178.622 176.300 0.120 0.000 0.992 159 D CA 1.736 55.822 54.000 0.143 0.000 0.833 159 D CB -0.579 40.260 40.800 0.065 0.000 0.954 159 D HN 0.175 nan 8.370 nan 0.000 0.455 160 A N -0.583 122.298 122.820 0.102 0.000 2.178 160 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 160 A C 1.284 178.761 177.584 -0.177 0.000 1.157 160 A CA 0.895 52.896 52.037 -0.059 0.000 0.689 160 A CB -0.594 18.326 19.000 -0.134 0.000 0.787 160 A HN 0.299 nan 8.150 nan 0.000 0.465 161 Y N -0.613 119.754 120.300 0.111 0.000 2.467 161 Y HA 0.262 4.811 4.550 -0.001 0.000 0.250 161 Y C 0.961 176.889 175.900 0.047 0.000 1.155 161 Y CA 0.020 58.172 58.100 0.085 0.000 1.249 161 Y CB 0.402 38.937 38.460 0.126 0.000 1.146 161 Y HN 0.120 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.496 120.400 0.159 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.346 56.287 0.098 0.000 0.838 162 K CB 0.000 32.565 32.500 0.108 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543