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 1l84_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 TTARTGTWDA 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 0.000 175.813 176.300 -0.812 0.000 1.140 1 M CA 0.000 54.780 55.300 -0.866 0.000 0.988 1 M CB 0.000 31.589 32.600 -1.685 0.000 1.302 2 N N 1.639 119.928 118.700 -0.685 0.000 2.934 2 N HA 0.468 5.208 4.740 -0.000 0.000 0.253 2 N C -0.177 175.209 175.510 -0.207 0.000 1.466 2 N CA -0.719 52.164 53.050 -0.278 0.000 0.858 2 N CB 0.309 38.770 38.487 -0.043 0.000 1.459 2 N HN 0.601 nan 8.380 nan 0.000 0.532 3 I N -0.342 120.226 120.570 -0.004 0.000 2.264 3 I HA 0.023 4.192 4.170 -0.000 0.000 0.248 3 I C 1.044 177.037 176.117 -0.206 0.000 1.111 3 I CA 1.409 62.656 61.300 -0.089 0.000 1.382 3 I CB -0.501 37.417 38.000 -0.135 0.000 1.060 3 I HN 0.598 nan 8.210 nan 0.000 0.418 4 F N 0.960 120.840 119.950 -0.117 0.000 2.146 4 F HA -0.127 4.400 4.527 0.000 0.000 0.298 4 F C 2.458 178.299 175.800 0.068 0.000 1.096 4 F CA 1.708 59.675 58.000 -0.054 0.000 1.275 4 F CB -0.689 38.257 39.000 -0.091 0.000 1.008 4 F HN 0.116 nan 8.300 nan 0.000 0.480 5 E N -0.336 119.943 120.200 0.131 0.000 2.208 5 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 5 E C 2.146 178.704 176.600 -0.070 0.000 0.988 5 E CA 0.788 57.199 56.400 0.018 0.000 0.828 5 E CB -0.205 29.436 29.700 -0.098 0.000 0.763 5 E HN 0.420 nan 8.360 nan 0.000 0.478 6 M N 0.541 120.027 119.600 -0.190 0.000 2.099 6 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 6 M C 1.938 178.177 176.300 -0.102 0.000 1.067 6 M CA 1.486 56.595 55.300 -0.320 0.000 1.124 6 M CB 0.099 32.474 32.600 -0.374 0.000 1.353 6 M HN 0.142 nan 8.290 nan 0.000 0.410 7 L N -0.214 120.974 121.223 -0.059 0.000 2.156 7 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 7 L C 2.553 179.396 176.870 -0.044 0.000 1.095 7 L CA 0.840 55.641 54.840 -0.066 0.000 0.770 7 L CB -0.541 41.388 42.059 -0.217 0.000 0.914 7 L HN 0.316 nan 8.230 nan 0.000 0.439 8 R N 0.705 121.216 120.500 0.018 0.000 2.148 8 R HA -0.093 4.247 4.340 -0.000 0.000 0.227 8 R C 1.898 178.179 176.300 -0.031 0.000 1.103 8 R CA 1.440 57.487 56.100 -0.088 0.000 0.983 8 R CB -0.379 29.912 30.300 -0.015 0.000 0.874 8 R HN 0.308 nan 8.270 nan 0.000 0.451 9 I N -0.050 120.543 120.570 0.039 0.000 2.277 9 I HA -0.154 4.016 4.170 -0.000 0.000 0.243 9 I C 1.320 177.494 176.117 0.095 0.000 1.094 9 I CA 1.158 62.510 61.300 0.086 0.000 1.393 9 I CB -0.211 37.906 38.000 0.195 0.000 1.078 9 I HN 0.148 nan 8.210 nan 0.000 0.417 10 D N 0.622 121.104 120.400 0.137 0.000 2.144 10 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 10 D C 2.001 178.354 176.300 0.087 0.000 0.978 10 D CA 1.146 55.229 54.000 0.137 0.000 0.833 10 D CB -0.015 40.901 40.800 0.195 0.000 0.961 10 D HN 0.305 nan 8.370 nan 0.000 0.470 11 E N -0.006 120.225 120.200 0.052 0.000 2.415 11 E HA 0.228 4.578 4.350 -0.000 0.000 0.197 11 E C 1.340 177.948 176.600 0.012 0.000 1.007 11 E CA 0.405 56.846 56.400 0.068 0.000 0.890 11 E CB 0.704 30.456 29.700 0.087 0.000 0.891 11 E HN 0.186 nan 8.360 nan 0.000 0.496 12 G N 1.717 110.497 108.800 -0.034 0.000 2.796 12 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.226 12 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.226 12 G C -0.866 173.981 174.900 -0.088 0.000 1.381 12 G CA -0.088 44.973 45.100 -0.065 0.000 0.867 12 G HN 0.194 nan 8.290 nan 0.000 0.552 13 L N -0.189 120.980 121.223 -0.091 0.000 2.409 13 L HA 0.893 5.233 4.340 -0.000 0.000 0.272 13 L C -0.047 176.783 176.870 -0.066 0.000 0.980 13 L CA -0.706 54.092 54.840 -0.070 0.000 0.826 13 L CB 1.791 43.812 42.059 -0.063 0.000 1.268 13 L HN 0.779 nan 8.230 nan 0.000 0.407 14 R N 5.624 126.119 120.500 -0.008 0.000 2.514 14 R HA 0.417 4.757 4.340 -0.000 0.000 0.296 14 R C 0.004 176.359 176.300 0.091 0.000 1.012 14 R CA -0.670 55.424 56.100 -0.010 0.000 0.897 14 R CB 1.787 31.984 30.300 -0.172 0.000 1.184 14 R HN 0.741 nan 8.270 nan 0.000 0.440 15 L N 1.608 122.866 121.223 0.059 0.000 2.610 15 L HA 0.061 4.401 4.340 -0.000 0.000 0.232 15 L C 0.506 177.431 176.870 0.092 0.000 1.149 15 L CA 0.897 55.779 54.840 0.069 0.000 0.872 15 L CB -0.372 41.711 42.059 0.040 0.000 0.992 15 L HN 0.355 nan 8.230 nan 0.000 0.447 16 K N 0.272 120.751 120.400 0.132 0.000 2.469 16 K HA 0.422 4.742 4.320 -0.000 0.000 0.254 16 K C -0.255 176.479 176.600 0.224 0.000 0.939 16 K CA -0.674 55.696 56.287 0.139 0.000 0.812 16 K CB 1.869 34.431 32.500 0.104 0.000 1.301 16 K HN -0.145 nan 8.250 nan 0.000 0.433 17 I N 4.564 125.237 120.570 0.172 0.000 2.948 17 I HA -0.065 4.105 4.170 -0.000 0.000 0.303 17 I C -0.120 176.166 176.117 0.281 0.000 1.224 17 I CA 0.783 62.190 61.300 0.179 0.000 1.442 17 I CB -0.232 37.832 38.000 0.108 0.000 1.328 17 I HN 0.702 nan 8.210 nan 0.000 0.578 18 Y N 3.848 124.262 120.300 0.189 0.000 2.725 18 Y HA 0.599 5.149 4.550 -0.000 0.000 0.333 18 Y C -1.476 174.476 175.900 0.087 0.000 1.242 18 Y CA -1.548 56.629 58.100 0.127 0.000 1.059 18 Y CB 1.008 39.510 38.460 0.070 0.000 1.306 18 Y HN 0.276 nan 8.280 nan 0.000 0.454 19 K N 2.020 122.451 120.400 0.052 0.000 2.182 19 K HA 0.266 4.585 4.320 -0.000 0.000 0.262 19 K C -1.024 175.611 176.600 0.058 0.000 0.957 19 K CA -0.854 55.347 56.287 -0.144 0.000 0.842 19 K CB 1.471 33.845 32.500 -0.211 0.000 1.099 19 K HN 0.849 nan 8.250 nan 0.000 0.438 20 D N 0.548 120.899 120.400 -0.081 0.000 2.447 20 D HA 0.024 4.664 4.640 -0.000 0.000 0.265 20 D C 0.635 176.937 176.300 0.004 0.000 1.250 20 D CA -0.188 53.849 54.000 0.062 0.000 1.046 20 D CB 0.329 41.157 40.800 0.046 0.000 1.095 20 D HN 0.363 nan 8.370 nan 0.000 0.555 21 T N -0.610 113.963 114.554 0.031 0.000 2.881 21 T HA -0.090 4.260 4.350 -0.000 0.000 0.270 21 T C 1.155 175.799 174.700 -0.093 0.000 1.068 21 T CA 1.021 63.115 62.100 -0.010 0.000 1.131 21 T CB -0.084 68.800 68.868 0.027 0.000 0.871 21 T HN 0.408 nan 8.240 nan 0.000 0.479 22 E N 0.063 120.158 120.200 -0.175 0.000 2.442 22 E HA 0.175 4.525 4.350 -0.000 0.000 0.195 22 E C 1.703 177.942 176.600 -0.601 0.000 1.030 22 E CA 0.492 56.681 56.400 -0.351 0.000 0.869 22 E CB 0.213 29.671 29.700 -0.404 0.000 0.857 22 E HN 0.597 nan 8.360 nan 0.000 0.505 23 G N 0.622 109.112 108.800 -0.517 0.000 2.168 23 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.197 23 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.197 23 G C -0.261 174.327 174.900 -0.520 0.000 0.997 23 G CA -0.210 44.605 45.100 -0.474 0.000 0.658 23 G HN 0.107 nan 8.290 nan 0.000 0.513 24 Y N -0.067 120.129 120.300 -0.173 0.000 2.301 24 Y HA 0.636 5.186 4.550 -0.000 0.000 0.325 24 Y C 0.739 176.484 175.900 -0.259 0.000 1.203 24 Y CA -1.724 56.261 58.100 -0.192 0.000 1.255 24 Y CB 0.359 38.760 38.460 -0.099 0.000 1.232 24 Y HN 0.138 nan 8.280 nan 0.000 0.501 25 Y N 1.374 121.712 120.300 0.064 0.000 2.569 25 Y HA 0.238 4.788 4.550 -0.000 0.000 0.332 25 Y C 0.550 176.348 175.900 -0.169 0.000 1.120 25 Y CA 0.249 58.304 58.100 -0.076 0.000 1.416 25 Y CB 0.198 38.639 38.460 -0.032 0.000 1.210 25 Y HN 0.540 nan 8.280 nan 0.000 0.528 26 T N 4.823 119.234 114.554 -0.239 0.000 2.901 26 T HA 0.683 5.033 4.350 -0.000 0.000 0.293 26 T C -1.032 173.461 174.700 -0.345 0.000 1.084 26 T CA -0.738 61.133 62.100 -0.381 0.000 1.008 26 T CB 1.971 70.456 68.868 -0.639 0.000 1.170 26 T HN 0.499 nan 8.240 nan 0.000 0.509 27 I N -0.499 120.059 120.570 -0.020 0.000 3.195 27 I HA 0.538 4.708 4.170 -0.000 0.000 0.313 27 I C 0.847 177.139 176.117 0.292 0.000 1.237 27 I CA 0.048 61.466 61.300 0.197 0.000 0.963 27 I CB 1.665 39.760 38.000 0.159 0.000 1.278 27 I HN 0.871 nan 8.210 nan 0.000 0.460 28 G N 4.238 113.190 108.800 0.252 0.000 2.622 28 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.307 28 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.307 28 G C -0.031 174.959 174.900 0.150 0.000 1.226 28 G CA 0.587 45.788 45.100 0.168 0.000 0.997 28 G HN 0.641 nan 8.290 nan 0.000 0.551 29 I N 2.497 123.119 120.570 0.086 0.000 2.448 29 I HA 0.494 4.664 4.170 -0.000 0.000 0.284 29 I C 1.336 177.578 176.117 0.208 0.000 1.135 29 I CA 0.802 62.079 61.300 -0.038 0.000 1.207 29 I CB 0.307 37.962 38.000 -0.575 0.000 1.548 29 I HN 1.710 nan 8.210 nan 0.000 0.543 30 G N 2.405 111.391 108.800 0.310 0.000 2.160 30 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.251 30 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.251 30 G C 0.157 175.219 174.900 0.270 0.000 1.008 30 G CA -0.103 45.230 45.100 0.388 0.000 0.724 30 G HN 0.699 nan 8.290 nan 0.000 0.514 31 H N -0.021 119.137 119.070 0.146 0.000 2.911 31 H HA 0.521 5.077 4.556 -0.000 0.000 0.273 31 H C 0.692 176.014 175.328 -0.011 0.000 1.157 31 H CA -0.856 55.219 56.048 0.044 0.000 1.402 31 H CB 0.317 30.128 29.762 0.081 0.000 1.463 31 H HN 0.321 nan 8.280 nan 0.000 0.475 32 L N 5.740 126.711 121.223 -0.420 0.000 2.513 32 L HA 0.013 4.353 4.340 -0.000 0.000 0.272 32 L C -0.069 176.560 176.870 -0.402 0.000 1.187 32 L CA 0.618 55.267 54.840 -0.318 0.000 0.895 32 L CB 0.019 41.921 42.059 -0.262 0.000 1.147 32 L HN 0.873 nan 8.230 nan 0.000 0.483 33 L N 3.044 124.162 121.223 -0.174 0.000 2.200 33 L HA 0.226 4.566 4.340 -0.000 0.000 0.200 33 L C 0.820 177.639 176.870 -0.085 0.000 1.072 33 L CA 0.866 55.647 54.840 -0.098 0.000 0.787 33 L CB 0.016 42.082 42.059 0.011 0.000 0.957 33 L HN 0.814 nan 8.230 nan 0.000 0.459 34 T N -1.784 112.743 114.554 -0.045 0.000 2.827 34 T HA 0.205 4.555 4.350 -0.000 0.000 0.328 34 T C -0.654 173.999 174.700 -0.079 0.000 1.598 34 T CA -0.676 61.386 62.100 -0.063 0.000 1.043 34 T CB 1.406 70.270 68.868 -0.006 0.000 1.447 34 T HN 0.069 nan 8.240 nan 0.000 0.491 35 K N 1.220 121.485 120.400 -0.226 0.000 2.374 35 K HA 0.243 4.562 4.320 -0.000 0.000 0.196 35 K C 0.892 177.500 176.600 0.013 0.000 1.023 35 K CA -0.178 55.888 56.287 -0.368 0.000 1.103 35 K CB 0.431 32.467 32.500 -0.774 0.000 0.848 35 K HN 0.455 nan 8.250 nan 0.000 0.528 36 S N 2.070 117.803 115.700 0.055 0.000 2.565 36 S HA 0.167 4.637 4.470 -0.000 0.000 0.276 36 S C -1.982 172.742 174.600 0.207 0.000 1.326 36 S CA -1.286 56.973 58.200 0.099 0.000 1.045 36 S CB 0.788 64.018 63.200 0.050 0.000 0.918 36 S HN -0.106 nan 8.310 nan 0.000 0.505 37 P HA 0.129 nan 4.420 nan 0.000 0.252 37 P C -0.271 177.187 177.300 0.263 0.000 1.265 37 P CA 0.219 63.449 63.100 0.216 0.000 0.775 37 P CB -0.060 31.715 31.700 0.124 0.000 1.128 38 S N 0.434 116.244 115.700 0.184 0.000 2.438 38 S HA 0.220 4.690 4.470 -0.000 0.000 0.316 38 S C 0.929 175.437 174.600 -0.153 0.000 1.084 38 S CA -0.702 57.536 58.200 0.063 0.000 1.107 38 S CB 0.346 63.551 63.200 0.009 0.000 0.981 38 S HN -0.104 nan 8.310 nan 0.000 0.466 39 L N 5.725 126.798 121.223 -0.251 0.000 2.261 39 L HA -0.032 4.307 4.340 -0.000 0.000 0.216 39 L C 1.674 178.320 176.870 -0.373 0.000 1.114 39 L CA 1.827 56.296 54.840 -0.617 0.000 0.777 39 L CB -0.613 41.284 42.059 -0.270 0.000 0.910 39 L HN 0.746 nan 8.230 nan 0.000 0.440 40 N N -0.719 117.865 118.700 -0.193 0.000 2.368 40 N HA 0.012 4.752 4.740 -0.000 0.000 0.176 40 N C 1.769 177.213 175.510 -0.110 0.000 1.021 40 N CA 0.987 53.964 53.050 -0.123 0.000 0.888 40 N CB 0.035 38.483 38.487 -0.066 0.000 0.995 40 N HN 0.473 nan 8.380 nan 0.000 0.437 41 A N 1.631 124.390 122.820 -0.102 0.000 1.898 41 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 41 A C 2.413 179.941 177.584 -0.094 0.000 1.181 41 A CA 1.661 53.657 52.037 -0.070 0.000 0.620 41 A CB -0.635 18.343 19.000 -0.038 0.000 0.819 41 A HN 0.291 nan 8.150 nan 0.000 0.442 42 A N 0.038 122.753 122.820 -0.175 0.000 1.883 42 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 42 A C 2.082 179.581 177.584 -0.142 0.000 1.186 42 A CA 1.887 53.807 52.037 -0.195 0.000 0.624 42 A CB -0.474 18.255 19.000 -0.451 0.000 0.822 42 A HN 0.541 nan 8.150 nan 0.000 0.444 43 K N -0.378 119.927 120.400 -0.158 0.000 2.280 43 K HA -0.077 4.243 4.320 -0.000 0.000 0.202 43 K C 2.321 178.889 176.600 -0.054 0.000 1.047 43 K CA 1.147 57.380 56.287 -0.091 0.000 0.942 43 K CB -0.128 32.322 32.500 -0.083 0.000 0.739 43 K HN 0.465 nan 8.250 nan 0.000 0.457 44 S N 0.850 116.517 115.700 -0.057 0.000 2.362 44 S HA -0.107 4.363 4.470 -0.000 0.000 0.221 44 S C 1.788 176.376 174.600 -0.020 0.000 1.032 44 S CA 0.916 59.096 58.200 -0.034 0.000 0.973 44 S CB 0.012 63.191 63.200 -0.034 0.000 0.849 44 S HN 0.167 nan 8.310 nan 0.000 0.465 45 E N 1.133 121.321 120.200 -0.021 0.000 2.085 45 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 45 E C 2.081 178.695 176.600 0.023 0.000 0.994 45 E CA 0.900 57.300 56.400 0.000 0.000 0.801 45 E CB -0.742 28.955 29.700 -0.006 0.000 0.743 45 E HN 0.455 nan 8.360 nan 0.000 0.453 46 L N 1.849 123.081 121.223 0.016 0.000 2.012 46 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 46 L C 1.607 178.489 176.870 0.019 0.000 1.073 46 L CA 1.993 56.853 54.840 0.033 0.000 0.748 46 L CB -0.552 41.520 42.059 0.022 0.000 0.891 46 L HN -0.052 nan 8.230 nan 0.000 0.431 47 D N -0.508 119.895 120.400 0.005 0.000 2.144 47 D HA -0.228 4.412 4.640 -0.000 0.000 0.199 47 D C 2.141 178.443 176.300 0.004 0.000 0.984 47 D CA 1.518 55.519 54.000 0.002 0.000 0.834 47 D CB -0.069 40.728 40.800 -0.004 0.000 0.955 47 D HN 0.464 nan 8.370 nan 0.000 0.465 48 K N 0.771 121.174 120.400 0.006 0.000 2.057 48 K HA -0.029 4.291 4.320 -0.000 0.000 0.206 48 K C 1.987 178.594 176.600 0.012 0.000 1.050 48 K CA 1.288 57.579 56.287 0.007 0.000 0.935 48 K CB -0.052 32.452 32.500 0.007 0.000 0.715 48 K HN -0.004 nan 8.250 nan 0.000 0.439 49 A N 1.159 123.993 122.820 0.023 0.000 1.933 49 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 49 A C 1.993 179.572 177.584 -0.008 0.000 1.175 49 A CA 1.314 53.362 52.037 0.018 0.000 0.628 49 A CB -0.358 18.671 19.000 0.048 0.000 0.814 49 A HN 0.355 nan 8.150 nan 0.000 0.444 50 I N -1.700 118.867 120.570 -0.004 0.000 3.035 50 I HA 0.122 4.292 4.170 -0.000 0.000 0.271 50 I C 1.797 177.912 176.117 -0.002 0.000 1.190 50 I CA 1.305 62.601 61.300 -0.007 0.000 1.472 50 I CB -1.316 36.683 38.000 -0.001 0.000 1.116 50 I HN 0.523 nan 8.210 nan 0.000 0.443 51 G N 2.780 111.580 108.800 0.000 0.000 2.137 51 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.237 51 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.237 51 G C 0.345 175.245 174.900 0.001 0.000 1.002 51 G CA 0.484 45.584 45.100 0.000 0.000 0.702 51 G HN 0.596 nan 8.290 nan 0.000 0.515 52 R N -1.993 118.507 120.500 0.001 0.000 2.747 52 R HA 0.556 4.896 4.340 -0.000 0.000 0.272 52 R C -0.881 175.419 176.300 0.001 0.000 1.032 52 R CA -0.848 55.253 56.100 0.001 0.000 0.896 52 R CB 0.348 30.649 30.300 0.002 0.000 1.253 52 R HN 0.070 nan 8.270 nan 0.000 0.461 53 N N 0.183 118.884 118.700 0.000 0.000 2.439 53 N HA 0.067 4.807 4.740 -0.000 0.000 0.243 53 N C 0.463 175.974 175.510 0.001 0.000 1.088 53 N CA -0.069 52.980 53.050 -0.001 0.000 0.940 53 N CB 1.166 39.652 38.487 -0.002 0.000 1.180 53 N HN 0.688 nan 8.380 nan 0.000 0.505 54 T N 0.446 115.001 114.554 0.002 0.000 3.044 54 T HA 0.061 4.411 4.350 -0.000 0.000 0.255 54 T C 0.839 175.542 174.700 0.005 0.000 1.073 54 T CA 0.067 62.170 62.100 0.006 0.000 1.125 54 T CB -0.119 68.755 68.868 0.010 0.000 0.908 54 T HN 0.568 nan 8.240 nan 0.000 0.480 55 N N 0.853 119.553 118.700 -0.000 0.000 2.780 55 N HA -0.129 4.611 4.740 -0.000 0.000 0.248 55 N C 0.872 176.384 175.510 0.003 0.000 1.102 55 N CA 1.399 54.449 53.050 -0.001 0.000 0.697 55 N CB -1.627 36.861 38.487 0.002 0.000 1.028 55 N HN 1.134 nan 8.380 nan 0.000 0.554 56 G N -2.343 106.458 108.800 0.001 0.000 2.168 56 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.257 56 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.257 56 G C -0.081 174.839 174.900 0.034 0.000 0.997 56 G CA 0.513 45.620 45.100 0.011 0.000 0.708 56 G HN 0.906 nan 8.290 nan 0.000 0.520 57 V N 1.227 121.159 119.914 0.030 0.000 2.638 57 V HA 0.761 4.881 4.120 -0.000 0.000 0.306 57 V C 0.334 176.449 176.094 0.034 0.000 1.052 57 V CA -0.363 61.960 62.300 0.038 0.000 0.885 57 V CB 1.876 33.719 31.823 0.032 0.000 0.999 57 V HN 0.719 nan 8.190 nan 0.000 0.424 58 I N 1.551 122.146 120.570 0.041 0.000 3.108 58 I HA 0.899 5.069 4.170 -0.000 0.000 0.312 58 I C 0.233 176.370 176.117 0.032 0.000 1.095 58 I CA -0.614 60.707 61.300 0.035 0.000 1.000 58 I CB 2.520 40.543 38.000 0.039 0.000 1.229 58 I HN 0.629 nan 8.210 nan 0.000 0.454 59 T N -0.770 113.799 114.554 0.026 0.000 2.881 59 T HA 0.337 4.687 4.350 -0.000 0.000 0.278 59 T C 0.779 175.495 174.700 0.027 0.000 0.982 59 T CA -0.426 61.688 62.100 0.023 0.000 0.989 59 T CB 1.709 70.588 68.868 0.018 0.000 1.058 59 T HN 0.884 nan 8.240 nan 0.000 0.529 60 K N 0.426 120.841 120.400 0.024 0.000 2.044 60 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 60 K C 1.619 178.241 176.600 0.036 0.000 1.049 60 K CA 2.133 58.436 56.287 0.026 0.000 0.927 60 K CB -0.517 31.995 32.500 0.019 0.000 0.713 60 K HN 0.644 nan 8.250 nan 0.000 0.443 61 D N 0.481 120.899 120.400 0.029 0.000 2.092 61 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 61 D C 1.772 178.094 176.300 0.036 0.000 0.994 61 D CA 1.476 55.494 54.000 0.030 0.000 0.828 61 D CB -0.196 40.615 40.800 0.018 0.000 0.963 61 D HN 0.410 nan 8.370 nan 0.000 0.450 62 E N 0.470 120.688 120.200 0.030 0.000 2.085 62 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 62 E C 2.086 178.708 176.600 0.036 0.000 0.994 62 E CA 1.043 57.459 56.400 0.025 0.000 0.801 62 E CB -0.089 29.622 29.700 0.018 0.000 0.743 62 E HN 0.216 nan 8.360 nan 0.000 0.453 63 A N 1.242 124.092 122.820 0.050 0.000 1.933 63 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 63 A C 1.912 179.573 177.584 0.128 0.000 1.175 63 A CA 1.470 53.549 52.037 0.071 0.000 0.628 63 A CB -0.311 18.724 19.000 0.059 0.000 0.814 63 A HN 0.149 nan 8.150 nan 0.000 0.444 64 E N -0.766 119.513 120.200 0.132 0.000 2.152 64 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 64 E C 2.026 178.749 176.600 0.205 0.000 0.983 64 E CA 1.138 57.667 56.400 0.216 0.000 0.818 64 E CB -0.031 29.760 29.700 0.152 0.000 0.758 64 E HN 0.619 nan 8.360 nan 0.000 0.467 65 K N 0.947 121.415 120.400 0.114 0.000 2.002 65 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 65 K C 1.964 178.619 176.600 0.092 0.000 1.048 65 K CA 1.053 57.388 56.287 0.081 0.000 0.930 65 K CB -0.106 32.416 32.500 0.037 0.000 0.714 65 K HN 0.032 nan 8.250 nan 0.000 0.438 66 L N -0.006 121.252 121.223 0.059 0.000 2.013 66 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 66 L C 2.430 179.417 176.870 0.196 0.000 1.073 66 L CA 1.344 56.178 54.840 -0.010 0.000 0.753 66 L CB -0.686 41.248 42.059 -0.207 0.000 0.890 66 L HN 0.229 nan 8.230 nan 0.000 0.432 67 F N 1.571 121.594 119.950 0.121 0.000 2.091 67 F HA -0.268 4.259 4.527 0.000 0.000 0.299 67 F C 2.516 178.483 175.800 0.278 0.000 1.103 67 F CA 1.639 59.783 58.000 0.240 0.000 1.228 67 F CB -0.684 38.457 39.000 0.236 0.000 0.984 67 F HN 0.138 nan 8.300 nan 0.000 0.477 68 N N 0.421 119.272 118.700 0.252 0.000 2.120 68 N HA -0.193 4.547 4.740 -0.000 0.000 0.188 68 N C 1.846 177.427 175.510 0.119 0.000 1.024 68 N CA 1.611 54.761 53.050 0.167 0.000 0.852 68 N CB -0.528 38.026 38.487 0.113 0.000 1.003 68 N HN 0.534 nan 8.380 nan 0.000 0.424 69 Q N 0.263 120.129 119.800 0.110 0.000 2.170 69 Q HA -0.091 4.249 4.340 -0.000 0.000 0.203 69 Q C 0.907 176.962 176.000 0.092 0.000 0.976 69 Q CA 0.987 56.837 55.803 0.078 0.000 0.858 69 Q CB 0.045 28.814 28.738 0.052 0.000 0.907 69 Q HN 0.344 nan 8.270 nan 0.000 0.433 70 D N -0.203 120.293 120.400 0.159 0.000 2.234 70 D HA -0.074 4.566 4.640 -0.000 0.000 0.205 70 D C 1.878 178.290 176.300 0.187 0.000 0.962 70 D CA 0.665 54.773 54.000 0.179 0.000 0.855 70 D CB 0.139 41.091 40.800 0.254 0.000 0.951 70 D HN 0.056 nan 8.370 nan 0.000 0.500 71 V N 1.049 121.017 119.914 0.089 0.000 2.453 71 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 71 V C 2.116 178.181 176.094 -0.049 0.000 1.048 71 V CA 1.507 63.752 62.300 -0.093 0.000 1.049 71 V CB -0.311 31.121 31.823 -0.651 0.000 0.672 71 V HN 0.055 nan 8.190 nan 0.000 0.457 72 D N 0.724 121.123 120.400 -0.002 0.000 2.104 72 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 72 D C 2.132 178.430 176.300 -0.003 0.000 0.994 72 D CA 1.704 55.711 54.000 0.011 0.000 0.830 72 D CB -0.151 40.671 40.800 0.037 0.000 0.959 72 D HN 0.346 nan 8.370 nan 0.000 0.452 73 A N 0.322 123.147 122.820 0.008 0.000 1.972 73 A HA 0.045 4.365 4.320 -0.000 0.000 0.219 73 A C 2.341 179.907 177.584 -0.030 0.000 1.169 73 A CA 2.168 54.200 52.037 -0.009 0.000 0.635 73 A CB -0.957 18.041 19.000 -0.003 0.000 0.810 73 A HN 0.331 nan 8.150 nan 0.000 0.446 74 A N -0.414 122.398 122.820 -0.014 0.000 1.877 74 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 74 A C 2.229 179.758 177.584 -0.092 0.000 1.186 74 A CA 1.796 53.816 52.037 -0.028 0.000 0.620 74 A CB -1.048 17.985 19.000 0.055 0.000 0.822 74 A HN 0.400 nan 8.150 nan 0.000 0.443 75 V N 0.234 120.091 119.914 -0.095 0.000 2.255 75 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 75 V C 2.648 178.644 176.094 -0.165 0.000 1.051 75 V CA 2.426 64.632 62.300 -0.157 0.000 1.018 75 V CB -0.916 30.853 31.823 -0.091 0.000 0.641 75 V HN 0.532 nan 8.190 nan 0.000 0.445 76 R N 0.135 120.579 120.500 -0.094 0.000 2.096 76 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 76 R C 2.463 178.710 176.300 -0.088 0.000 1.127 76 R CA 1.382 57.436 56.100 -0.077 0.000 0.968 76 R CB -0.803 29.471 30.300 -0.043 0.000 0.861 76 R HN 0.614 nan 8.270 nan 0.000 0.440 77 G N 0.992 109.737 108.800 -0.091 0.000 2.422 77 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 77 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 77 G C 1.424 176.253 174.900 -0.118 0.000 1.140 77 G CA 0.444 45.490 45.100 -0.089 0.000 0.775 77 G HN 0.155 nan 8.290 nan 0.000 0.545 78 I N 0.336 120.797 120.570 -0.182 0.000 2.163 78 I HA -0.089 4.081 4.170 -0.000 0.000 0.240 78 I C 2.613 178.607 176.117 -0.206 0.000 1.081 78 I CA 0.694 61.847 61.300 -0.245 0.000 1.353 78 I CB -0.167 37.543 38.000 -0.484 0.000 1.054 78 I HN 0.098 nan 8.210 nan 0.000 0.407 79 L N -0.033 121.065 121.223 -0.210 0.000 2.191 79 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 79 L C 2.530 179.364 176.870 -0.060 0.000 1.103 79 L CA 1.218 55.989 54.840 -0.115 0.000 0.769 79 L CB -0.566 41.443 42.059 -0.084 0.000 0.908 79 L HN 0.181 nan 8.230 nan 0.000 0.438 80 R N -0.404 120.059 120.500 -0.062 0.000 2.246 80 R HA 0.024 4.364 4.340 -0.000 0.000 0.199 80 R C 0.760 177.040 176.300 -0.034 0.000 0.984 80 R CA -0.089 55.987 56.100 -0.040 0.000 1.015 80 R CB 0.066 30.342 30.300 -0.041 0.000 0.930 80 R HN 0.246 nan 8.270 nan 0.000 0.475 81 N N 0.519 119.192 118.700 -0.045 0.000 2.422 81 N HA 0.042 4.782 4.740 -0.000 0.000 0.264 81 N C 0.333 175.834 175.510 -0.016 0.000 1.063 81 N CA 0.123 53.153 53.050 -0.033 0.000 0.959 81 N CB 1.731 40.192 38.487 -0.043 0.000 1.087 81 N HN 0.050 nan 8.380 nan 0.000 0.483 82 A N 4.156 126.972 122.820 -0.008 0.000 2.070 82 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 82 A C 1.917 179.506 177.584 0.009 0.000 1.159 82 A CA 1.342 53.380 52.037 0.002 0.000 0.656 82 A CB 0.035 19.036 19.000 0.002 0.000 0.800 82 A HN 0.694 nan 8.150 nan 0.000 0.453 83 K N -0.711 119.693 120.400 0.007 0.000 2.202 83 K HA 0.299 4.619 4.320 -0.000 0.000 0.201 83 K C 1.715 178.329 176.600 0.023 0.000 1.051 83 K CA 0.506 56.802 56.287 0.016 0.000 0.977 83 K CB -0.133 32.376 32.500 0.016 0.000 0.792 83 K HN 0.437 nan 8.250 nan 0.000 0.469 84 L N 0.490 121.720 121.223 0.011 0.000 2.068 84 L HA -0.052 4.288 4.340 -0.000 0.000 0.204 84 L C 2.355 179.258 176.870 0.055 0.000 1.076 84 L CA 1.092 55.942 54.840 0.017 0.000 0.753 84 L CB -0.424 41.615 42.059 -0.033 0.000 0.910 84 L HN 0.123 nan 8.230 nan 0.000 0.439 85 K N 0.669 121.089 120.400 0.034 0.000 2.059 85 K HA -0.195 4.125 4.320 -0.000 0.000 0.212 85 K C -0.606 176.068 176.600 0.123 0.000 1.050 85 K CA 2.034 58.365 56.287 0.072 0.000 0.927 85 K CB -0.831 31.689 32.500 0.034 0.000 0.714 85 K HN 0.182 nan 8.250 nan 0.000 0.447 86 P HA -0.087 nan 4.420 nan 0.000 0.219 86 P C 1.362 178.713 177.300 0.085 0.000 1.150 86 P CA 0.908 64.052 63.100 0.073 0.000 0.814 86 P CB 0.026 31.753 31.700 0.046 0.000 0.787 87 V N -0.944 119.028 119.914 0.097 0.000 2.307 87 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 87 V C 2.488 178.656 176.094 0.124 0.000 1.045 87 V CA 1.678 64.038 62.300 0.100 0.000 1.024 87 V CB -1.580 30.302 31.823 0.098 0.000 0.651 87 V HN -0.020 nan 8.190 nan 0.000 0.449 88 Y N 1.590 121.903 120.300 0.022 0.000 2.128 88 Y HA -0.278 4.271 4.550 -0.002 0.000 0.284 88 Y C 2.396 178.310 175.900 0.023 0.000 1.154 88 Y CA 2.166 60.276 58.100 0.017 0.000 1.149 88 Y CB -0.387 38.076 38.460 0.003 0.000 0.976 88 Y HN 0.297 nan 8.280 nan 0.000 0.505 89 D N -0.874 119.590 120.400 0.106 0.000 2.178 89 D HA -0.168 4.472 4.640 -0.000 0.000 0.201 89 D C 2.384 178.672 176.300 -0.019 0.000 0.980 89 D CA 1.586 55.605 54.000 0.032 0.000 0.842 89 D CB -0.488 40.357 40.800 0.075 0.000 0.948 89 D HN 0.462 nan 8.370 nan 0.000 0.472 90 S N -0.597 115.106 115.700 0.005 0.000 2.522 90 S HA -0.004 4.466 4.470 -0.000 0.000 0.227 90 S C 0.951 175.558 174.600 0.011 0.000 0.986 90 S CA -0.064 58.143 58.200 0.011 0.000 0.929 90 S CB -0.204 63.014 63.200 0.029 0.000 0.769 90 S HN 0.094 nan 8.310 nan 0.000 0.529 91 L N 2.519 123.712 121.223 -0.050 0.000 2.416 91 L HA 0.426 4.766 4.340 -0.000 0.000 0.262 91 L C 0.638 177.446 176.870 -0.104 0.000 1.093 91 L CA -1.066 53.749 54.840 -0.041 0.000 0.801 91 L CB 0.469 42.465 42.059 -0.106 0.000 1.191 91 L HN 0.339 nan 8.230 nan 0.000 0.459 92 D N 0.659 121.008 120.400 -0.085 0.000 2.414 92 D HA 0.095 4.735 4.640 -0.000 0.000 0.251 92 D C 0.712 176.915 176.300 -0.161 0.000 1.252 92 D CA -0.177 53.758 54.000 -0.107 0.000 0.999 92 D CB 1.409 42.150 40.800 -0.099 0.000 1.093 92 D HN 0.563 nan 8.370 nan 0.000 0.515 93 A N 0.320 123.065 122.820 -0.124 0.000 1.969 93 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 93 A C 2.323 179.826 177.584 -0.136 0.000 1.169 93 A CA 0.995 52.971 52.037 -0.102 0.000 0.635 93 A CB -0.687 18.300 19.000 -0.022 0.000 0.810 93 A HN 0.413 nan 8.150 nan 0.000 0.445 94 V N 0.081 119.847 119.914 -0.245 0.000 2.283 94 V HA -0.232 3.888 4.120 -0.000 0.000 0.243 94 V C 2.581 178.402 176.094 -0.455 0.000 1.039 94 V CA 2.058 64.059 62.300 -0.498 0.000 1.016 94 V CB -0.794 30.609 31.823 -0.700 0.000 0.650 94 V HN 0.526 nan 8.190 nan 0.000 0.449 95 R N -0.060 120.218 120.500 -0.370 0.000 2.105 95 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 95 R C 2.474 178.661 176.300 -0.189 0.000 1.135 95 R CA 1.514 57.434 56.100 -0.301 0.000 0.967 95 R CB -0.425 29.678 30.300 -0.328 0.000 0.861 95 R HN 0.495 nan 8.270 nan 0.000 0.442 96 R N 0.354 120.735 120.500 -0.199 0.000 2.105 96 R HA -0.095 4.245 4.340 -0.000 0.000 0.239 96 R C 2.349 178.666 176.300 0.028 0.000 1.135 96 R CA 1.333 57.340 56.100 -0.154 0.000 0.967 96 R CB -0.383 29.706 30.300 -0.353 0.000 0.861 96 R HN 0.223 nan 8.270 nan 0.000 0.442 97 A N 1.276 124.083 122.820 -0.023 0.000 1.933 97 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 97 A C 2.365 179.966 177.584 0.028 0.000 1.175 97 A CA 1.666 53.734 52.037 0.051 0.000 0.628 97 A CB -0.532 18.557 19.000 0.149 0.000 0.814 97 A HN 0.401 nan 8.150 nan 0.000 0.444 98 A N -0.152 122.647 122.820 -0.035 0.000 1.898 98 A HA 0.187 4.507 4.320 -0.000 0.000 0.216 98 A C 2.497 180.104 177.584 0.037 0.000 1.181 98 A CA 1.969 54.014 52.037 0.013 0.000 0.620 98 A CB -0.971 18.018 19.000 -0.018 0.000 0.819 98 A HN 1.030 nan 8.150 nan 0.000 0.442 99 A N -0.046 122.803 122.820 0.048 0.000 1.902 99 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 99 A C 2.103 179.713 177.584 0.043 0.000 1.181 99 A CA 1.520 53.593 52.037 0.061 0.000 0.623 99 A CB -0.599 18.517 19.000 0.193 0.000 0.818 99 A HN 0.496 nan 8.150 nan 0.000 0.443 100 I N -0.089 120.532 120.570 0.086 0.000 2.286 100 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 100 I C 2.493 178.633 176.117 0.037 0.000 1.115 100 I CA 1.211 62.535 61.300 0.041 0.000 1.392 100 I CB -0.415 37.606 38.000 0.035 0.000 1.065 100 I HN 0.412 nan 8.210 nan 0.000 0.418 101 N N 1.329 120.051 118.700 0.036 0.000 2.069 101 N HA -0.197 4.543 4.740 -0.000 0.000 0.191 101 N C 1.976 177.541 175.510 0.090 0.000 1.031 101 N CA 1.740 54.826 53.050 0.059 0.000 0.852 101 N CB -0.103 38.446 38.487 0.102 0.000 1.018 101 N HN 0.268 nan 8.380 nan 0.000 0.423 102 M N -0.052 119.542 119.600 -0.009 0.000 2.108 102 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 102 M C 2.190 178.384 176.300 -0.177 0.000 1.066 102 M CA 1.202 56.379 55.300 -0.206 0.000 1.107 102 M CB -0.110 32.243 32.600 -0.411 0.000 1.356 102 M HN -0.043 nan 8.290 nan 0.000 0.406 103 V N -0.524 119.335 119.914 -0.091 0.000 2.358 103 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 103 V C 2.045 178.154 176.094 0.025 0.000 1.047 103 V CA 1.675 63.932 62.300 -0.071 0.000 1.035 103 V CB -0.705 31.072 31.823 -0.077 0.000 0.658 103 V HN 0.408 nan 8.190 nan 0.000 0.452 104 F N 0.656 120.569 119.950 -0.062 0.000 2.216 104 F HA -0.198 4.329 4.527 -0.001 0.000 0.300 104 F C 2.449 178.254 175.800 0.008 0.000 1.085 104 F CA 2.220 60.212 58.000 -0.013 0.000 1.326 104 F CB -0.074 38.940 39.000 0.024 0.000 1.027 104 F HN 0.155 nan 8.300 nan 0.000 0.497 105 Q N 0.084 120.056 119.800 0.286 0.000 2.204 105 Q HA -0.093 4.247 4.340 -0.000 0.000 0.198 105 Q C 1.954 177.988 176.000 0.056 0.000 0.946 105 Q CA 1.456 57.395 55.803 0.226 0.000 0.859 105 Q CB -0.018 28.890 28.738 0.282 0.000 0.946 105 Q HN 0.618 nan 8.270 nan 0.000 0.474 106 M N -1.989 117.586 119.600 -0.042 0.000 2.313 106 M HA 0.379 4.859 4.480 -0.000 0.000 0.273 106 M C 0.329 176.578 176.300 -0.084 0.000 1.049 106 M CA 0.624 55.880 55.300 -0.073 0.000 1.004 106 M CB 1.240 33.763 32.600 -0.129 0.000 1.461 106 M HN 0.092 nan 8.290 nan 0.000 0.514 107 G N 2.688 111.430 108.800 -0.096 0.000 2.731 107 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.686 107 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.686 107 G C -0.001 174.842 174.900 -0.095 0.000 1.395 107 G CA 0.156 45.200 45.100 -0.094 0.000 0.870 107 G HN 0.758 nan 8.290 nan 0.000 0.591 108 E N -0.212 119.937 120.200 -0.085 0.000 2.153 108 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 108 E C 2.151 178.717 176.600 -0.056 0.000 0.988 108 E CA 2.112 58.465 56.400 -0.078 0.000 0.811 108 E CB -0.246 29.412 29.700 -0.071 0.000 0.746 108 E HN 0.605 nan 8.360 nan 0.000 0.466 109 T N 0.108 114.637 114.554 -0.042 0.000 2.812 109 T HA -0.016 4.333 4.350 -0.000 0.000 0.264 109 T C 1.748 176.453 174.700 0.007 0.000 1.042 109 T CA 0.973 63.063 62.100 -0.016 0.000 1.140 109 T CB -0.591 68.269 68.868 -0.013 0.000 0.870 109 T HN 0.422 nan 8.240 nan 0.000 0.445 110 G N 1.999 110.799 108.800 -0.001 0.000 2.552 110 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 110 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 110 G C 1.695 176.636 174.900 0.069 0.000 1.240 110 G CA 1.309 46.438 45.100 0.049 0.000 0.796 110 G HN 0.408 nan 8.290 nan 0.000 0.568 111 V N 2.016 121.846 119.914 -0.140 0.000 2.278 111 V HA -0.255 3.865 4.120 -0.000 0.000 0.251 111 V C 3.371 179.454 176.094 -0.018 0.000 1.062 111 V CA 2.332 64.471 62.300 -0.269 0.000 1.038 111 V CB -1.348 30.289 31.823 -0.310 0.000 0.646 111 V HN 0.531 nan 8.190 nan 0.000 0.447 112 A N 0.607 123.425 122.820 -0.003 0.000 2.032 112 A HA -0.145 4.175 4.320 -0.000 0.000 0.221 112 A C 2.367 180.000 177.584 0.082 0.000 1.165 112 A CA 2.097 54.152 52.037 0.029 0.000 0.645 112 A CB -1.213 17.791 19.000 0.008 0.000 0.807 112 A HN 0.590 nan 8.150 nan 0.000 0.453 113 G N -0.771 108.110 108.800 0.134 0.000 2.453 113 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.215 113 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.215 113 G C 0.705 175.719 174.900 0.191 0.000 1.201 113 G CA 0.582 45.773 45.100 0.153 0.000 0.784 113 G HN 0.390 nan 8.290 nan 0.000 0.545 114 F N 2.791 122.734 119.950 -0.012 0.000 2.302 114 F HA -0.033 4.493 4.527 -0.001 0.000 0.368 114 F C 2.286 178.092 175.800 0.009 0.000 1.283 114 F CA 0.364 58.364 58.000 0.000 0.000 1.424 114 F CB -1.671 37.320 39.000 -0.015 0.000 1.613 114 F HN -0.005 nan 8.300 nan 0.000 0.653 115 T N 0.031 114.659 114.554 0.124 0.000 2.592 115 T HA -0.298 4.052 4.350 -0.000 0.000 0.267 115 T C 2.071 176.813 174.700 0.070 0.000 1.060 115 T CA 2.065 64.212 62.100 0.079 0.000 1.167 115 T CB -0.124 68.769 68.868 0.042 0.000 0.863 115 T HN 0.417 nan 8.240 nan 0.000 0.431 116 N N 0.778 119.510 118.700 0.053 0.000 2.166 116 N HA -0.033 4.707 4.740 -0.000 0.000 0.186 116 N C 2.181 177.734 175.510 0.070 0.000 1.019 116 N CA 1.105 54.181 53.050 0.044 0.000 0.856 116 N CB -0.469 38.030 38.487 0.019 0.000 0.993 116 N HN 0.315 nan 8.380 nan 0.000 0.426 117 S N 1.482 117.252 115.700 0.117 0.000 2.368 117 S HA 0.045 4.515 4.470 -0.000 0.000 0.224 117 S C 2.205 176.886 174.600 0.135 0.000 1.029 117 S CA 0.506 58.799 58.200 0.154 0.000 0.988 117 S CB -0.240 63.116 63.200 0.260 0.000 0.838 117 S HN 0.229 nan 8.310 nan 0.000 0.462 118 L N 1.109 122.409 121.223 0.129 0.000 2.042 118 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 118 L C 2.801 179.714 176.870 0.072 0.000 1.076 118 L CA 1.395 56.295 54.840 0.099 0.000 0.749 118 L CB -0.449 41.661 42.059 0.086 0.000 0.893 118 L HN 0.260 nan 8.230 nan 0.000 0.432 119 R N 0.248 120.781 120.500 0.054 0.000 2.081 119 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 119 R C 2.281 178.585 176.300 0.007 0.000 1.131 119 R CA 1.567 57.682 56.100 0.025 0.000 0.960 119 R CB -0.118 30.193 30.300 0.019 0.000 0.856 119 R HN 0.307 nan 8.270 nan 0.000 0.436 120 M N 0.190 119.803 119.600 0.021 0.000 2.254 120 M HA -0.083 4.397 4.480 -0.000 0.000 0.265 120 M C 2.123 178.412 176.300 -0.018 0.000 1.066 120 M CA 1.175 56.471 55.300 -0.007 0.000 1.123 120 M CB -0.047 32.563 32.600 0.017 0.000 1.388 120 M HN 0.139 nan 8.290 nan 0.000 0.425 121 L N 0.024 121.288 121.223 0.069 0.000 2.056 121 L HA -0.228 4.112 4.340 -0.000 0.000 0.207 121 L C 2.721 179.605 176.870 0.023 0.000 1.078 121 L CA 1.495 56.425 54.840 0.149 0.000 0.749 121 L CB -0.619 41.575 42.059 0.225 0.000 0.901 121 L HN 0.380 nan 8.230 nan 0.000 0.433 122 Q N 0.138 119.945 119.800 0.012 0.000 2.124 122 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 122 Q C 1.948 177.886 176.000 -0.103 0.000 0.977 122 Q CA 1.503 57.297 55.803 -0.015 0.000 0.850 122 Q CB 0.002 28.745 28.738 0.008 0.000 0.901 122 Q HN 0.505 nan 8.270 nan 0.000 0.429 123 Q N 0.091 119.805 119.800 -0.142 0.000 2.482 123 Q HA -0.004 4.336 4.340 -0.000 0.000 0.209 123 Q C -0.362 175.421 176.000 -0.362 0.000 0.961 123 Q CA 0.376 56.065 55.803 -0.191 0.000 0.945 123 Q CB 0.291 28.945 28.738 -0.141 0.000 1.012 123 Q HN 0.290 nan 8.270 nan 0.000 0.515 124 K N 0.277 120.319 120.400 -0.596 0.000 3.088 124 K HA -0.209 4.111 4.320 -0.000 0.000 0.273 124 K C -0.562 175.241 176.600 -1.330 0.000 1.111 124 K CA 0.620 56.066 56.287 -1.401 0.000 0.803 124 K CB -1.318 30.588 32.500 -0.991 0.000 1.226 124 K HN 0.304 nan 8.250 nan 0.000 0.485 125 R N 0.530 120.625 120.500 -0.676 0.000 2.891 125 R HA 0.053 4.393 4.340 -0.000 0.000 0.248 125 R C 0.833 177.038 176.300 -0.158 0.000 1.439 125 R CA -0.150 55.734 56.100 -0.361 0.000 1.288 125 R CB -0.223 29.971 30.300 -0.177 0.000 1.212 125 R HN 0.293 nan 8.270 nan 0.000 0.605 126 W N 0.989 122.292 121.300 0.003 0.000 2.354 126 W HA -0.173 4.487 4.660 0.001 0.000 0.315 126 W C 1.322 177.848 176.519 0.011 0.000 1.206 126 W CA 0.267 57.616 57.345 0.006 0.000 1.290 126 W CB -0.077 29.382 29.460 -0.001 0.000 1.152 126 W HN 0.388 nan 8.180 nan 0.000 0.489 127 D N 0.354 120.895 120.400 0.235 0.000 2.149 127 D HA -0.186 4.454 4.640 -0.000 0.000 0.198 127 D C 1.898 178.257 176.300 0.099 0.000 0.990 127 D CA 1.774 55.856 54.000 0.137 0.000 0.839 127 D CB -0.564 40.291 40.800 0.092 0.000 0.948 127 D HN 0.425 nan 8.370 nan 0.000 0.460 128 E N 0.658 120.906 120.200 0.080 0.000 2.158 128 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 128 E C 2.098 178.744 176.600 0.076 0.000 0.982 128 E CA 0.825 57.257 56.400 0.053 0.000 0.823 128 E CB -0.141 29.572 29.700 0.022 0.000 0.766 128 E HN 0.206 nan 8.360 nan 0.000 0.468 129 A N 2.212 125.102 122.820 0.116 0.000 1.902 129 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 129 A C 2.524 180.199 177.584 0.152 0.000 1.181 129 A CA 1.690 53.815 52.037 0.148 0.000 0.623 129 A CB -0.681 18.451 19.000 0.219 0.000 0.818 129 A HN 0.309 nan 8.150 nan 0.000 0.443 130 A N -0.634 122.275 122.820 0.148 0.000 1.908 130 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 130 A C 2.254 179.872 177.584 0.057 0.000 1.181 130 A CA 1.860 53.967 52.037 0.116 0.000 0.627 130 A CB -0.947 18.113 19.000 0.101 0.000 0.818 130 A HN 0.383 nan 8.150 nan 0.000 0.445 131 V N 1.046 120.982 119.914 0.037 0.000 2.295 131 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 131 V C 2.526 178.611 176.094 -0.014 0.000 1.049 131 V CA 2.161 64.454 62.300 -0.011 0.000 1.024 131 V CB -0.825 30.995 31.823 -0.005 0.000 0.648 131 V HN 0.758 nan 8.190 nan 0.000 0.447 132 N N 0.110 118.828 118.700 0.031 0.000 2.188 132 N HA -0.111 4.628 4.740 -0.000 0.000 0.184 132 N C 1.871 177.430 175.510 0.083 0.000 1.018 132 N CA 1.273 54.345 53.050 0.038 0.000 0.858 132 N CB -0.067 38.453 38.487 0.056 0.000 0.989 132 N HN 0.434 nan 8.380 nan 0.000 0.426 133 L N 0.769 122.091 121.223 0.165 0.000 2.131 133 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 133 L C 2.486 179.519 176.870 0.271 0.000 1.092 133 L CA 1.052 56.099 54.840 0.344 0.000 0.759 133 L CB -0.375 41.952 42.059 0.446 0.000 0.903 133 L HN 0.171 nan 8.230 nan 0.000 0.435 134 A N -0.411 122.390 122.820 -0.032 0.000 2.066 134 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 134 A C 1.429 178.836 177.584 -0.295 0.000 1.157 134 A CA 0.808 52.561 52.037 -0.473 0.000 0.670 134 A CB -0.226 18.291 19.000 -0.804 0.000 0.804 134 A HN 0.254 nan 8.150 nan 0.000 0.453 135 K N 1.739 122.079 120.400 -0.100 0.000 2.502 135 K HA 0.216 4.536 4.320 -0.000 0.000 0.244 135 K C -0.591 176.006 176.600 -0.005 0.000 1.249 135 K CA 0.218 56.477 56.287 -0.047 0.000 1.193 135 K CB -0.177 32.292 32.500 -0.050 0.000 1.674 135 K HN 0.535 nan 8.250 nan 0.000 0.302 136 S N -1.419 114.334 115.700 0.089 0.000 2.570 136 S HA 0.293 4.763 4.470 -0.000 0.000 0.270 136 S C 0.583 175.314 174.600 0.219 0.000 1.149 136 S CA -1.172 57.101 58.200 0.122 0.000 0.837 136 S CB 2.000 65.344 63.200 0.239 0.000 1.124 136 S HN 0.436 nan 8.310 nan 0.000 0.465 137 R N -0.194 120.421 120.500 0.192 0.000 2.096 137 R HA -0.154 4.186 4.340 -0.000 0.000 0.240 137 R C 1.912 178.386 176.300 0.289 0.000 1.139 137 R CA 2.275 58.496 56.100 0.202 0.000 0.952 137 R CB -0.544 29.858 30.300 0.171 0.000 0.854 137 R HN 0.794 nan 8.270 nan 0.000 0.436 138 W N 0.665 122.087 121.300 0.202 0.000 2.302 138 W HA -0.336 4.325 4.660 0.001 0.000 0.320 138 W C 1.943 178.579 176.519 0.196 0.000 1.241 138 W CA 2.112 59.591 57.345 0.223 0.000 1.264 138 W CB -1.120 28.546 29.460 0.343 0.000 1.154 138 W HN 0.234 nan 8.180 nan 0.000 0.483 139 Y N 1.332 121.633 120.300 0.002 0.000 2.145 139 Y HA -0.226 4.324 4.550 0.000 0.000 0.286 139 Y C 2.283 178.100 175.900 -0.137 0.000 1.145 139 Y CA 2.750 60.686 58.100 -0.274 0.000 1.148 139 Y CB -1.027 37.364 38.460 -0.115 0.000 0.981 139 Y HN 0.049 nan 8.280 nan 0.000 0.507 140 N N -0.697 118.073 118.700 0.116 0.000 2.244 140 N HA -0.178 4.562 4.740 -0.000 0.000 0.183 140 N C 1.667 177.148 175.510 -0.049 0.000 1.016 140 N CA 1.298 54.370 53.050 0.037 0.000 0.866 140 N CB -0.030 38.523 38.487 0.109 0.000 0.980 140 N HN 0.377 nan 8.380 nan 0.000 0.430 141 Q N -0.529 119.262 119.800 -0.014 0.000 2.137 141 Q HA 0.035 4.375 4.340 -0.000 0.000 0.198 141 Q C 0.473 176.424 176.000 -0.082 0.000 0.960 141 Q CA 1.091 56.882 55.803 -0.020 0.000 0.847 141 Q CB 0.048 28.819 28.738 0.054 0.000 0.915 141 Q HN 0.412 nan 8.270 nan 0.000 0.448 142 T N -1.683 112.776 114.554 -0.159 0.000 3.410 142 T HA 0.276 4.626 4.350 -0.000 0.000 0.328 142 T C -2.316 172.162 174.700 -0.370 0.000 1.567 142 T CA -1.486 60.501 62.100 -0.188 0.000 1.626 142 T CB 1.348 70.164 68.868 -0.087 0.000 0.939 142 T HN -0.100 nan 8.240 nan 0.000 0.656 143 P HA -0.098 nan 4.420 nan 0.000 0.216 143 P C 1.148 178.147 177.300 -0.503 0.000 1.150 143 P CA 1.106 63.777 63.100 -0.715 0.000 0.837 143 P CB 0.219 31.539 31.700 -0.634 0.000 0.786 144 N N -0.152 118.366 118.700 -0.302 0.000 2.216 144 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 144 N C 2.033 177.431 175.510 -0.187 0.000 1.017 144 N CA 0.858 53.781 53.050 -0.212 0.000 0.861 144 N CB -0.658 37.740 38.487 -0.148 0.000 0.986 144 N HN 0.246 nan 8.380 nan 0.000 0.428 145 R N 1.118 121.519 120.500 -0.166 0.000 2.062 145 R HA 0.050 4.390 4.340 -0.000 0.000 0.229 145 R C 2.043 178.272 176.300 -0.117 0.000 1.128 145 R CA 1.300 57.352 56.100 -0.080 0.000 0.960 145 R CB -0.269 30.038 30.300 0.012 0.000 0.855 145 R HN 0.095 nan 8.270 nan 0.000 0.432 146 A N 1.395 123.990 122.820 -0.374 0.000 1.917 146 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 146 A C 2.088 179.514 177.584 -0.263 0.000 1.182 146 A CA 1.855 53.471 52.037 -0.701 0.000 0.633 146 A CB -0.455 17.766 19.000 -1.298 0.000 0.819 146 A HN 0.410 nan 8.150 nan 0.000 0.448 147 K N -0.833 119.466 120.400 -0.168 0.000 2.057 147 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 147 K C 2.400 178.995 176.600 -0.009 0.000 1.049 147 K CA 1.388 57.667 56.287 -0.014 0.000 0.931 147 K CB -0.150 32.329 32.500 -0.035 0.000 0.714 147 K HN 0.418 nan 8.250 nan 0.000 0.440 148 R N 0.099 120.564 120.500 -0.058 0.000 2.073 148 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 148 R C 2.264 178.649 176.300 0.141 0.000 1.134 148 R CA 1.396 57.450 56.100 -0.077 0.000 0.952 148 R CB -0.494 29.620 30.300 -0.310 0.000 0.850 148 R HN 0.040 nan 8.270 nan 0.000 0.433 149 V N 1.565 121.616 119.914 0.227 0.000 2.343 149 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 149 V C 2.285 178.530 176.094 0.252 0.000 1.051 149 V CA 1.707 64.203 62.300 0.327 0.000 1.036 149 V CB -0.381 31.733 31.823 0.484 0.000 0.654 149 V HN 0.272 nan 8.190 nan 0.000 0.451 150 I N -0.221 120.486 120.570 0.229 0.000 2.315 150 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 150 I C 2.470 178.645 176.117 0.096 0.000 1.117 150 I CA 1.667 63.080 61.300 0.189 0.000 1.404 150 I CB -0.610 37.496 38.000 0.177 0.000 1.071 150 I HN 0.284 nan 8.210 nan 0.000 0.419 151 T N -0.031 114.565 114.554 0.070 0.000 2.857 151 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 151 T C 1.922 176.611 174.700 -0.018 0.000 1.048 151 T CA 1.797 63.911 62.100 0.024 0.000 1.139 151 T CB -0.219 68.661 68.868 0.020 0.000 0.874 151 T HN 0.369 nan 8.240 nan 0.000 0.455 152 T N 2.065 116.632 114.554 0.021 0.000 2.746 152 T HA -0.044 4.306 4.350 -0.000 0.000 0.267 152 T C 2.384 176.971 174.700 -0.188 0.000 1.039 152 T CA 1.190 63.243 62.100 -0.077 0.000 1.142 152 T CB -0.487 68.387 68.868 0.009 0.000 0.866 152 T HN 0.418 nan 8.240 nan 0.000 0.444 153 A N 1.376 124.134 122.820 -0.103 0.000 1.930 153 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 153 A C 2.338 179.745 177.584 -0.295 0.000 1.175 153 A CA 1.331 53.271 52.037 -0.162 0.000 0.627 153 A CB -0.508 18.496 19.000 0.007 0.000 0.815 153 A HN 0.346 nan 8.150 nan 0.000 0.443 154 R N -0.658 119.743 120.500 -0.165 0.000 2.066 154 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 154 R C 2.447 178.532 176.300 -0.358 0.000 1.131 154 R CA 2.123 58.139 56.100 -0.140 0.000 0.955 154 R CB -0.323 29.975 30.300 -0.003 0.000 0.851 154 R HN 0.679 nan 8.270 nan 0.000 0.432 155 T N -4.000 110.373 114.554 -0.302 0.000 3.031 155 T HA 0.131 4.481 4.350 -0.000 0.000 0.254 155 T C 1.324 175.802 174.700 -0.371 0.000 1.060 155 T CA 0.866 62.798 62.100 -0.280 0.000 1.135 155 T CB 0.442 69.222 68.868 -0.145 0.000 0.896 155 T HN 0.425 nan 8.240 nan 0.000 0.472 156 G N 1.544 110.074 108.800 -0.449 0.000 2.153 156 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.252 156 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.252 156 G C 0.281 174.951 174.900 -0.384 0.000 0.994 156 G CA 0.952 45.782 45.100 -0.450 0.000 0.698 156 G HN 1.298 nan 8.290 nan 0.000 0.521 157 T N -4.310 110.044 114.554 -0.334 0.000 2.910 157 T HA 0.595 4.945 4.350 -0.000 0.000 0.287 157 T C 0.312 174.847 174.700 -0.276 0.000 1.050 157 T CA -0.505 61.439 62.100 -0.260 0.000 1.011 157 T CB 1.440 70.257 68.868 -0.086 0.000 1.195 157 T HN 0.331 nan 8.240 nan 0.000 0.540 158 W N 0.417 121.735 121.300 0.030 0.000 3.305 158 W HA 0.263 4.924 4.660 0.001 0.000 0.392 158 W C 0.826 177.423 176.519 0.129 0.000 1.121 158 W CA -0.622 56.779 57.345 0.092 0.000 1.909 158 W CB 0.076 29.572 29.460 0.060 0.000 1.065 158 W HN 0.741 nan 8.180 nan 0.000 0.714 159 D N 1.134 121.674 120.400 0.233 0.000 2.133 159 D HA -0.258 4.382 4.640 -0.000 0.000 0.192 159 D C 2.256 178.639 176.300 0.137 0.000 1.001 159 D CA 2.031 56.123 54.000 0.154 0.000 0.844 159 D CB -0.763 40.082 40.800 0.074 0.000 0.944 159 D HN 0.179 nan 8.370 nan 0.000 0.447 160 A N -0.516 122.376 122.820 0.119 0.000 2.131 160 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 160 A C 1.223 178.709 177.584 -0.162 0.000 1.158 160 A CA 1.006 53.020 52.037 -0.037 0.000 0.665 160 A CB -0.659 18.281 19.000 -0.101 0.000 0.795 160 A HN 0.321 nan 8.150 nan 0.000 0.460 161 Y N -0.528 119.854 120.300 0.138 0.000 2.507 161 Y HA 0.273 4.823 4.550 -0.000 0.000 0.254 161 Y C 0.599 176.535 175.900 0.060 0.000 1.171 161 Y CA -0.085 58.079 58.100 0.107 0.000 1.238 161 Y CB 0.329 38.872 38.460 0.138 0.000 1.148 161 Y HN 0.219 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.499 120.400 0.166 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 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 0.101 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543