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 1d3j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKMFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI 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 0.000 175.778 176.300 -0.871 0.000 1.140 1 M CA 0.000 54.780 55.300 -0.866 0.000 0.988 1 M CB 0.000 31.661 32.600 -1.564 0.000 1.302 2 N N 1.641 119.897 118.700 -0.740 0.000 3.039 2 N HA 0.454 5.193 4.740 -0.001 0.000 0.257 2 N C -0.124 175.208 175.510 -0.297 0.000 1.497 2 N CA -0.649 52.177 53.050 -0.373 0.000 0.861 2 N CB 0.212 38.658 38.487 -0.068 0.000 1.479 2 N HN 0.619 nan 8.380 nan 0.000 0.547 3 I N -0.199 120.317 120.570 -0.089 0.000 2.248 3 I HA -0.077 4.092 4.170 -0.001 0.000 0.248 3 I C 1.196 177.147 176.117 -0.276 0.000 1.107 3 I CA 1.459 62.649 61.300 -0.183 0.000 1.373 3 I CB -0.645 37.208 38.000 -0.244 0.000 1.055 3 I HN 0.611 nan 8.210 nan 0.000 0.418 4 F N 0.797 120.666 119.950 -0.135 0.000 2.146 4 F HA -0.157 4.369 4.527 -0.001 0.000 0.298 4 F C 2.498 178.336 175.800 0.064 0.000 1.096 4 F CA 1.749 59.714 58.000 -0.059 0.000 1.275 4 F CB -0.619 38.322 39.000 -0.098 0.000 1.008 4 F HN 0.114 nan 8.300 nan 0.000 0.480 5 E N -0.134 120.125 120.200 0.098 0.000 2.072 5 E HA -0.249 4.100 4.350 -0.001 0.000 0.191 5 E C 2.208 178.749 176.600 -0.098 0.000 0.985 5 E CA 1.253 57.640 56.400 -0.022 0.000 0.801 5 E CB -0.268 29.334 29.700 -0.164 0.000 0.750 5 E HN 0.407 nan 8.360 nan 0.000 0.452 6 M N 0.718 120.177 119.600 -0.236 0.000 2.065 6 M HA -0.196 4.283 4.480 -0.001 0.000 0.259 6 M C 2.159 178.389 176.300 -0.117 0.000 1.069 6 M CA 1.553 56.647 55.300 -0.342 0.000 1.110 6 M CB -0.034 32.329 32.600 -0.396 0.000 1.328 6 M HN 0.130 nan 8.290 nan 0.000 0.405 7 L N -0.316 120.857 121.223 -0.083 0.000 2.191 7 L HA -0.198 4.141 4.340 -0.001 0.000 0.212 7 L C 2.563 179.402 176.870 -0.051 0.000 1.103 7 L CA 1.050 55.846 54.840 -0.073 0.000 0.769 7 L CB -0.536 41.424 42.059 -0.165 0.000 0.908 7 L HN 0.354 nan 8.230 nan 0.000 0.438 8 R N 0.641 121.151 120.500 0.015 0.000 2.115 8 R HA -0.137 4.202 4.340 -0.001 0.000 0.230 8 R C 2.002 178.281 176.300 -0.036 0.000 1.111 8 R CA 1.463 57.513 56.100 -0.083 0.000 0.976 8 R CB -0.330 29.966 30.300 -0.007 0.000 0.870 8 R HN 0.263 nan 8.270 nan 0.000 0.445 9 I N 0.398 120.984 120.570 0.027 0.000 2.233 9 I HA -0.201 3.968 4.170 -0.001 0.000 0.243 9 I C 1.404 177.576 176.117 0.092 0.000 1.093 9 I CA 1.401 62.748 61.300 0.079 0.000 1.380 9 I CB -0.178 37.930 38.000 0.181 0.000 1.067 9 I HN 0.171 nan 8.210 nan 0.000 0.413 10 D N 0.312 120.791 120.400 0.132 0.000 2.224 10 D HA -0.122 4.517 4.640 -0.001 0.000 0.205 10 D C 1.987 178.338 176.300 0.086 0.000 0.965 10 D CA 1.004 55.082 54.000 0.130 0.000 0.852 10 D CB 0.022 40.933 40.800 0.185 0.000 0.947 10 D HN 0.326 nan 8.370 nan 0.000 0.494 11 E N -0.226 120.001 120.200 0.045 0.000 2.389 11 E HA 0.230 4.579 4.350 -0.001 0.000 0.199 11 E C 1.325 177.933 176.600 0.015 0.000 0.978 11 E CA 0.432 56.870 56.400 0.064 0.000 0.912 11 E CB 0.908 30.644 29.700 0.060 0.000 0.907 11 E HN 0.175 nan 8.360 nan 0.000 0.494 12 G N 1.603 110.380 108.800 -0.038 0.000 2.741 12 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.222 12 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.222 12 G C -0.995 173.852 174.900 -0.087 0.000 1.364 12 G CA -0.129 44.931 45.100 -0.067 0.000 0.866 12 G HN 0.174 nan 8.290 nan 0.000 0.555 13 L N -0.084 121.085 121.223 -0.090 0.000 2.528 13 L HA 0.827 5.166 4.340 -0.001 0.000 0.267 13 L C -0.266 176.566 176.870 -0.063 0.000 0.961 13 L CA -0.726 54.076 54.840 -0.064 0.000 0.866 13 L CB 1.660 43.682 42.059 -0.061 0.000 1.248 13 L HN 0.830 nan 8.230 nan 0.000 0.404 14 R N 5.564 126.058 120.500 -0.010 0.000 2.575 14 R HA 0.514 4.853 4.340 -0.001 0.000 0.293 14 R C -0.071 176.295 176.300 0.109 0.000 0.983 14 R CA -0.736 55.361 56.100 -0.005 0.000 0.887 14 R CB 1.999 32.200 30.300 -0.164 0.000 1.184 14 R HN 0.710 nan 8.270 nan 0.000 0.445 15 L N 1.314 122.580 121.223 0.072 0.000 2.592 15 L HA 0.181 4.520 4.340 -0.001 0.000 0.227 15 L C 0.342 177.268 176.870 0.094 0.000 1.127 15 L CA 0.292 55.179 54.840 0.078 0.000 0.884 15 L CB -0.173 41.912 42.059 0.043 0.000 1.065 15 L HN 0.310 nan 8.230 nan 0.000 0.457 16 K N 0.825 121.304 120.400 0.131 0.000 2.316 16 K HA 0.446 4.766 4.320 -0.001 0.000 0.251 16 K C -0.333 176.398 176.600 0.219 0.000 0.934 16 K CA -0.592 55.774 56.287 0.132 0.000 0.802 16 K CB 1.340 33.900 32.500 0.100 0.000 1.171 16 K HN -0.122 nan 8.250 nan 0.000 0.426 17 I N 4.841 125.499 120.570 0.148 0.000 2.932 17 I HA -0.038 4.131 4.170 -0.001 0.000 0.295 17 I C -0.070 176.204 176.117 0.262 0.000 1.227 17 I CA 0.715 62.101 61.300 0.144 0.000 1.429 17 I CB -0.064 37.966 38.000 0.050 0.000 1.339 17 I HN 0.707 nan 8.210 nan 0.000 0.589 18 Y N 3.349 123.760 120.300 0.185 0.000 2.705 18 Y HA 0.594 5.143 4.550 -0.002 0.000 0.332 18 Y C -1.356 174.645 175.900 0.167 0.000 1.221 18 Y CA -1.566 56.630 58.100 0.160 0.000 1.059 18 Y CB 0.860 39.375 38.460 0.091 0.000 1.298 18 Y HN 0.248 nan 8.280 nan 0.000 0.459 19 K N 2.088 122.604 120.400 0.193 0.000 2.159 19 K HA 0.235 4.554 4.320 -0.001 0.000 0.266 19 K C -0.883 175.786 176.600 0.115 0.000 0.975 19 K CA -0.787 55.490 56.287 -0.016 0.000 0.865 19 K CB 1.360 33.788 32.500 -0.119 0.000 1.087 19 K HN 0.838 nan 8.250 nan 0.000 0.446 20 D N 0.537 120.939 120.400 0.004 0.000 2.376 20 D HA -0.071 4.568 4.640 -0.001 0.000 0.268 20 D C 1.158 177.483 176.300 0.042 0.000 1.252 20 D CA -0.108 53.964 54.000 0.120 0.000 1.041 20 D CB -0.156 40.702 40.800 0.096 0.000 1.109 20 D HN 0.554 nan 8.370 nan 0.000 0.552 21 T N -3.083 111.503 114.554 0.052 0.000 2.962 21 T HA -0.103 4.246 4.350 -0.001 0.000 0.270 21 T C 1.082 175.735 174.700 -0.079 0.000 1.088 21 T CA 0.809 62.910 62.100 0.001 0.000 1.127 21 T CB -0.250 68.637 68.868 0.032 0.000 0.883 21 T HN 0.395 nan 8.240 nan 0.000 0.493 22 E N 1.014 121.121 120.200 -0.155 0.000 2.489 22 E HA 0.231 4.580 4.350 -0.001 0.000 0.193 22 E C 1.620 177.844 176.600 -0.626 0.000 1.057 22 E CA 0.551 56.734 56.400 -0.362 0.000 0.866 22 E CB 0.043 29.499 29.700 -0.406 0.000 0.916 22 E HN 0.751 nan 8.360 nan 0.000 0.500 23 G N 1.154 109.683 108.800 -0.451 0.000 2.141 23 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.231 23 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.231 23 G C -0.108 174.502 174.900 -0.483 0.000 0.984 23 G CA -0.034 44.822 45.100 -0.407 0.000 0.660 23 G HN 0.276 nan 8.290 nan 0.000 0.525 24 Y N -0.660 119.528 120.300 -0.186 0.000 2.320 24 Y HA 0.575 5.124 4.550 -0.001 0.000 0.324 24 Y C 0.988 176.733 175.900 -0.258 0.000 1.190 24 Y CA -1.295 56.664 58.100 -0.235 0.000 1.215 24 Y CB 0.752 39.144 38.460 -0.115 0.000 1.221 24 Y HN 0.153 nan 8.280 nan 0.000 0.486 25 Y N 1.694 122.052 120.300 0.096 0.000 2.569 25 Y HA 0.157 4.706 4.550 -0.002 0.000 0.332 25 Y C 0.391 176.211 175.900 -0.132 0.000 1.120 25 Y CA 0.274 58.348 58.100 -0.044 0.000 1.416 25 Y CB 0.441 38.896 38.460 -0.008 0.000 1.210 25 Y HN 0.558 nan 8.280 nan 0.000 0.528 26 T N 4.796 119.246 114.554 -0.172 0.000 2.865 26 T HA 0.678 5.027 4.350 -0.001 0.000 0.294 26 T C -1.260 173.171 174.700 -0.449 0.000 1.119 26 T CA -0.739 61.148 62.100 -0.355 0.000 1.007 26 T CB 2.196 70.699 68.868 -0.607 0.000 1.225 26 T HN 0.538 nan 8.240 nan 0.000 0.515 27 I N -0.669 119.828 120.570 -0.121 0.000 3.093 27 I HA 0.579 4.748 4.170 -0.001 0.000 0.308 27 I C 0.506 176.793 176.117 0.284 0.000 1.303 27 I CA 0.347 61.731 61.300 0.140 0.000 0.975 27 I CB 1.595 39.669 38.000 0.122 0.000 1.286 27 I HN 0.927 nan 8.210 nan 0.000 0.459 28 G N 4.238 113.211 108.800 0.288 0.000 2.523 28 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.271 28 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.271 28 G C -0.180 174.824 174.900 0.174 0.000 1.146 28 G CA 0.297 45.510 45.100 0.188 0.000 0.961 28 G HN 0.738 nan 8.290 nan 0.000 0.549 29 I N 2.687 123.327 120.570 0.117 0.000 2.578 29 I HA 0.491 4.660 4.170 -0.001 0.000 0.284 29 I C 1.338 177.583 176.117 0.212 0.000 1.156 29 I CA 0.796 62.081 61.300 -0.025 0.000 1.165 29 I CB 0.350 38.013 38.000 -0.563 0.000 1.567 29 I HN 1.873 nan 8.210 nan 0.000 0.546 30 G N 2.577 111.564 108.800 0.312 0.000 2.160 30 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.251 30 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.251 30 G C 0.178 175.228 174.900 0.250 0.000 1.008 30 G CA 0.024 45.346 45.100 0.369 0.000 0.724 30 G HN 0.719 nan 8.290 nan 0.000 0.514 31 H N -0.204 118.953 119.070 0.146 0.000 2.934 31 H HA 0.523 5.078 4.556 -0.001 0.000 0.273 31 H C 0.735 176.054 175.328 -0.014 0.000 1.121 31 H CA -0.771 55.308 56.048 0.051 0.000 1.451 31 H CB 0.414 30.228 29.762 0.087 0.000 1.469 31 H HN 0.390 nan 8.280 nan 0.000 0.476 32 L N 5.556 126.513 121.223 -0.444 0.000 2.499 32 L HA 0.047 4.386 4.340 -0.001 0.000 0.273 32 L C -0.210 176.496 176.870 -0.273 0.000 1.195 32 L CA 0.532 55.199 54.840 -0.288 0.000 0.882 32 L CB 0.263 42.160 42.059 -0.271 0.000 1.133 32 L HN 0.880 nan 8.230 nan 0.000 0.483 33 L N 3.058 124.236 121.223 -0.075 0.000 2.286 33 L HA 0.266 4.605 4.340 -0.001 0.000 0.203 33 L C 0.753 177.611 176.870 -0.020 0.000 1.068 33 L CA 0.695 55.538 54.840 0.004 0.000 0.811 33 L CB 0.087 42.192 42.059 0.077 0.000 0.989 33 L HN 0.813 nan 8.230 nan 0.000 0.467 34 T N -1.854 112.695 114.554 -0.009 0.000 2.893 34 T HA 0.184 4.534 4.350 -0.001 0.000 0.337 34 T C -0.371 174.281 174.700 -0.080 0.000 1.587 34 T CA -0.639 61.441 62.100 -0.034 0.000 1.066 34 T CB 1.475 70.366 68.868 0.040 0.000 1.414 34 T HN -0.020 nan 8.240 nan 0.000 0.488 35 K N 1.080 121.355 120.400 -0.208 0.000 2.426 35 K HA 0.164 4.484 4.320 -0.001 0.000 0.193 35 K C 1.032 177.624 176.600 -0.013 0.000 1.028 35 K CA 0.005 56.066 56.287 -0.378 0.000 1.047 35 K CB 0.272 32.411 32.500 -0.602 0.000 0.821 35 K HN 0.509 nan 8.250 nan 0.000 0.513 36 S N 1.697 117.425 115.700 0.047 0.000 2.576 36 S HA 0.107 4.576 4.470 -0.001 0.000 0.276 36 S C -1.739 172.992 174.600 0.219 0.000 1.339 36 S CA -1.308 56.958 58.200 0.111 0.000 1.039 36 S CB 0.849 64.094 63.200 0.076 0.000 0.902 36 S HN -0.119 nan 8.310 nan 0.000 0.516 37 P HA 0.034 nan 4.420 nan 0.000 0.226 37 P C 0.329 177.825 177.300 0.327 0.000 1.153 37 P CA 0.503 63.724 63.100 0.201 0.000 0.777 37 P CB -0.106 31.663 31.700 0.116 0.000 0.794 38 S N 0.048 115.886 115.700 0.229 0.000 2.474 38 S HA 0.139 4.609 4.470 -0.001 0.000 0.276 38 S C 1.113 175.715 174.600 0.003 0.000 1.227 38 S CA -0.659 57.620 58.200 0.132 0.000 1.050 38 S CB -0.067 63.166 63.200 0.056 0.000 0.939 38 S HN -0.151 nan 8.310 nan 0.000 0.490 39 L N 6.166 127.320 121.223 -0.115 0.000 2.131 39 L HA -0.009 4.330 4.340 -0.001 0.000 0.210 39 L C 1.871 178.572 176.870 -0.282 0.000 1.092 39 L CA 1.770 56.334 54.840 -0.459 0.000 0.759 39 L CB -0.597 41.283 42.059 -0.298 0.000 0.903 39 L HN 0.663 nan 8.230 nan 0.000 0.435 40 N N 0.063 118.682 118.700 -0.135 0.000 2.171 40 N HA -0.093 4.646 4.740 -0.001 0.000 0.184 40 N C 1.869 177.330 175.510 -0.081 0.000 1.021 40 N CA 1.417 54.413 53.050 -0.090 0.000 0.854 40 N CB -0.399 38.060 38.487 -0.045 0.000 0.994 40 N HN 0.481 nan 8.380 nan 0.000 0.426 41 A N 1.235 124.018 122.820 -0.062 0.000 1.940 41 A HA -0.044 4.275 4.320 -0.001 0.000 0.219 41 A C 2.376 179.926 177.584 -0.057 0.000 1.176 41 A CA 1.992 54.008 52.037 -0.036 0.000 0.631 41 A CB -0.732 18.268 19.000 0.000 0.000 0.814 41 A HN 0.331 nan 8.150 nan 0.000 0.446 42 A N -0.585 122.158 122.820 -0.128 0.000 1.898 42 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 42 A C 2.109 179.625 177.584 -0.112 0.000 1.181 42 A CA 1.883 53.833 52.037 -0.146 0.000 0.620 42 A CB -0.374 18.377 19.000 -0.416 0.000 0.819 42 A HN 0.504 nan 8.150 nan 0.000 0.442 43 K N -0.500 119.819 120.400 -0.135 0.000 2.148 43 K HA -0.072 4.247 4.320 -0.001 0.000 0.204 43 K C 2.421 178.991 176.600 -0.048 0.000 1.050 43 K CA 1.168 57.403 56.287 -0.087 0.000 0.942 43 K CB -0.125 32.323 32.500 -0.087 0.000 0.724 43 K HN 0.459 nan 8.250 nan 0.000 0.446 44 S N 0.684 116.356 115.700 -0.046 0.000 2.345 44 S HA -0.137 4.332 4.470 -0.001 0.000 0.220 44 S C 1.737 176.329 174.600 -0.014 0.000 1.031 44 S CA 1.142 59.326 58.200 -0.026 0.000 0.996 44 S CB -0.112 63.074 63.200 -0.023 0.000 0.882 44 S HN 0.208 nan 8.310 nan 0.000 0.445 45 E N 0.942 121.136 120.200 -0.009 0.000 2.110 45 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 45 E C 2.066 178.677 176.600 0.018 0.000 0.988 45 E CA 0.778 57.184 56.400 0.011 0.000 0.804 45 E CB -0.630 29.083 29.700 0.022 0.000 0.745 45 E HN 0.461 nan 8.360 nan 0.000 0.458 46 L N 1.911 123.139 121.223 0.008 0.000 2.012 46 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 46 L C 1.522 178.389 176.870 -0.006 0.000 1.073 46 L CA 1.960 56.805 54.840 0.008 0.000 0.748 46 L CB -0.609 41.448 42.059 -0.004 0.000 0.891 46 L HN -0.084 nan 8.230 nan 0.000 0.431 47 D N -0.364 120.030 120.400 -0.009 0.000 2.144 47 D HA -0.227 4.412 4.640 -0.001 0.000 0.199 47 D C 2.148 178.443 176.300 -0.008 0.000 0.984 47 D CA 1.464 55.458 54.000 -0.010 0.000 0.834 47 D CB -0.063 40.730 40.800 -0.011 0.000 0.955 47 D HN 0.452 nan 8.370 nan 0.000 0.465 48 K N 0.652 121.050 120.400 -0.004 0.000 2.148 48 K HA -0.040 4.279 4.320 -0.001 0.000 0.204 48 K C 1.891 178.491 176.600 -0.001 0.000 1.050 48 K CA 1.230 57.517 56.287 -0.001 0.000 0.942 48 K CB 0.022 32.524 32.500 0.003 0.000 0.724 48 K HN 0.014 nan 8.250 nan 0.000 0.446 49 A N 0.965 123.783 122.820 -0.003 0.000 1.929 49 A HA -0.030 4.289 4.320 -0.001 0.000 0.216 49 A C 1.952 179.514 177.584 -0.036 0.000 1.176 49 A CA 0.963 52.989 52.037 -0.019 0.000 0.628 49 A CB -0.243 18.736 19.000 -0.036 0.000 0.816 49 A HN 0.298 nan 8.150 nan 0.000 0.444 50 I N -1.406 119.145 120.570 -0.031 0.000 2.703 50 I HA 0.101 4.270 4.170 -0.001 0.000 0.259 50 I C 1.764 177.872 176.117 -0.015 0.000 1.151 50 I CA 1.464 62.748 61.300 -0.027 0.000 1.470 50 I CB -1.438 36.548 38.000 -0.023 0.000 1.112 50 I HN 0.519 nan 8.210 nan 0.000 0.437 51 G N 2.824 111.617 108.800 -0.011 0.000 2.165 51 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.226 51 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.226 51 G C 0.334 175.230 174.900 -0.006 0.000 1.035 51 G CA 0.411 45.507 45.100 -0.007 0.000 0.744 51 G HN 0.612 nan 8.290 nan 0.000 0.501 52 R N -1.977 118.519 120.500 -0.007 0.000 2.741 52 R HA 0.455 4.794 4.340 -0.001 0.000 0.274 52 R C -1.371 174.926 176.300 -0.006 0.000 1.029 52 R CA -0.902 55.194 56.100 -0.005 0.000 0.880 52 R CB 0.082 30.380 30.300 -0.004 0.000 1.264 52 R HN 0.033 nan 8.270 nan 0.000 0.465 53 N N 0.575 119.272 118.700 -0.006 0.000 2.402 53 N HA 0.070 4.809 4.740 -0.001 0.000 0.252 53 N C 0.613 176.119 175.510 -0.006 0.000 1.118 53 N CA 0.280 53.326 53.050 -0.007 0.000 0.945 53 N CB 1.344 39.828 38.487 -0.006 0.000 1.147 53 N HN 0.649 nan 8.380 nan 0.000 0.495 54 T N 0.038 114.587 114.554 -0.007 0.000 3.051 54 T HA 0.043 4.392 4.350 -0.001 0.000 0.255 54 T C 0.861 175.559 174.700 -0.004 0.000 1.085 54 T CA -0.066 62.031 62.100 -0.004 0.000 1.109 54 T CB -0.107 68.758 68.868 -0.004 0.000 0.921 54 T HN 0.502 nan 8.240 nan 0.000 0.488 55 N N 1.141 119.836 118.700 -0.009 0.000 2.735 55 N HA -0.171 4.568 4.740 -0.001 0.000 0.248 55 N C 0.975 176.480 175.510 -0.008 0.000 1.083 55 N CA 1.380 54.424 53.050 -0.010 0.000 0.703 55 N CB -1.635 36.849 38.487 -0.005 0.000 1.005 55 N HN 1.109 nan 8.380 nan 0.000 0.550 56 G N -2.926 105.867 108.800 -0.012 0.000 2.168 56 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.263 56 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.263 56 G C -0.033 174.878 174.900 0.018 0.000 0.977 56 G CA 0.552 45.649 45.100 -0.006 0.000 0.659 56 G HN 0.815 nan 8.290 nan 0.000 0.533 57 V N 1.510 121.434 119.914 0.016 0.000 2.735 57 V HA 0.802 4.921 4.120 -0.001 0.000 0.310 57 V C 0.449 176.556 176.094 0.022 0.000 1.061 57 V CA -0.366 61.949 62.300 0.026 0.000 0.913 57 V CB 1.974 33.811 31.823 0.023 0.000 1.005 57 V HN 0.726 nan 8.190 nan 0.000 0.428 58 I N 0.918 121.506 120.570 0.030 0.000 3.206 58 I HA 0.899 5.068 4.170 -0.001 0.000 0.313 58 I C 0.123 176.254 176.117 0.023 0.000 1.103 58 I CA -0.626 60.687 61.300 0.022 0.000 0.985 58 I CB 2.549 40.563 38.000 0.022 0.000 1.240 58 I HN 0.655 nan 8.210 nan 0.000 0.464 59 T N -1.315 113.250 114.554 0.018 0.000 2.912 59 T HA 0.330 4.679 4.350 -0.001 0.000 0.280 59 T C 0.755 175.468 174.700 0.022 0.000 0.989 59 T CA -0.547 61.564 62.100 0.017 0.000 0.995 59 T CB 1.836 70.711 68.868 0.012 0.000 1.077 59 T HN 0.887 nan 8.240 nan 0.000 0.531 60 K N 0.127 120.539 120.400 0.020 0.000 2.032 60 K HA -0.195 4.124 4.320 -0.001 0.000 0.209 60 K C 1.479 178.097 176.600 0.030 0.000 1.048 60 K CA 2.040 58.341 56.287 0.023 0.000 0.927 60 K CB -0.398 32.111 32.500 0.015 0.000 0.712 60 K HN 0.625 nan 8.250 nan 0.000 0.441 61 D N 0.543 120.956 120.400 0.023 0.000 2.123 61 D HA -0.144 4.495 4.640 -0.001 0.000 0.196 61 D C 1.715 178.034 176.300 0.031 0.000 0.992 61 D CA 1.207 55.221 54.000 0.024 0.000 0.833 61 D CB -0.001 40.806 40.800 0.013 0.000 0.954 61 D HN 0.344 nan 8.370 nan 0.000 0.455 62 E N 0.108 120.323 120.200 0.024 0.000 2.077 62 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 62 E C 2.094 178.715 176.600 0.034 0.000 0.989 62 E CA 0.951 57.363 56.400 0.020 0.000 0.800 62 E CB -0.063 29.643 29.700 0.010 0.000 0.746 62 E HN 0.213 nan 8.360 nan 0.000 0.452 63 A N 1.302 124.151 122.820 0.047 0.000 1.883 63 A HA -0.274 4.045 4.320 -0.001 0.000 0.217 63 A C 1.949 179.614 177.584 0.135 0.000 1.186 63 A CA 1.720 53.801 52.037 0.073 0.000 0.624 63 A CB -0.502 18.535 19.000 0.062 0.000 0.822 63 A HN 0.178 nan 8.150 nan 0.000 0.444 64 E N -0.772 119.506 120.200 0.130 0.000 2.153 64 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 64 E C 2.081 178.804 176.600 0.205 0.000 0.988 64 E CA 1.387 57.910 56.400 0.206 0.000 0.811 64 E CB -0.072 29.704 29.700 0.126 0.000 0.746 64 E HN 0.675 nan 8.360 nan 0.000 0.466 65 K N 0.467 120.938 120.400 0.118 0.000 2.057 65 K HA -0.126 4.193 4.320 -0.001 0.000 0.206 65 K C 2.052 178.719 176.600 0.112 0.000 1.050 65 K CA 1.217 57.557 56.287 0.088 0.000 0.935 65 K CB 0.028 32.553 32.500 0.042 0.000 0.715 65 K HN 0.054 nan 8.250 nan 0.000 0.439 66 M N -0.105 119.555 119.600 0.100 0.000 2.159 66 M HA -0.138 4.341 4.480 -0.001 0.000 0.263 66 M C 1.988 178.460 176.300 0.286 0.000 1.063 66 M CA 1.274 56.624 55.300 0.083 0.000 1.110 66 M CB -0.310 32.232 32.600 -0.095 0.000 1.374 66 M HN 0.181 nan 8.290 nan 0.000 0.411 67 F N 1.866 121.919 119.950 0.171 0.000 2.095 67 F HA -0.229 4.297 4.527 -0.001 0.000 0.298 67 F C 2.138 178.136 175.800 0.331 0.000 1.104 67 F CA 1.539 59.712 58.000 0.288 0.000 1.232 67 F CB -0.769 38.385 39.000 0.257 0.000 0.987 67 F HN 0.178 nan 8.300 nan 0.000 0.475 68 N N 0.482 119.330 118.700 0.246 0.000 2.104 68 N HA -0.205 4.534 4.740 -0.001 0.000 0.190 68 N C 1.846 177.441 175.510 0.142 0.000 1.024 68 N CA 1.679 54.824 53.050 0.158 0.000 0.853 68 N CB -0.455 38.082 38.487 0.084 0.000 1.008 68 N HN 0.541 nan 8.380 nan 0.000 0.424 69 Q N 0.327 120.213 119.800 0.143 0.000 2.079 69 Q HA -0.090 4.249 4.340 -0.001 0.000 0.200 69 Q C 1.147 177.226 176.000 0.132 0.000 0.974 69 Q CA 0.991 56.861 55.803 0.113 0.000 0.840 69 Q CB 0.035 28.830 28.738 0.096 0.000 0.898 69 Q HN 0.301 nan 8.270 nan 0.000 0.430 70 D N -0.022 120.506 120.400 0.214 0.000 2.144 70 D HA -0.119 4.520 4.640 -0.001 0.000 0.199 70 D C 1.931 178.368 176.300 0.230 0.000 0.984 70 D CA 0.813 54.946 54.000 0.221 0.000 0.834 70 D CB -0.091 40.903 40.800 0.323 0.000 0.955 70 D HN 0.045 nan 8.370 nan 0.000 0.465 71 V N 0.997 121.017 119.914 0.177 0.000 2.295 71 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 71 V C 2.122 178.214 176.094 -0.003 0.000 1.049 71 V CA 1.755 64.050 62.300 -0.007 0.000 1.024 71 V CB -0.425 31.105 31.823 -0.489 0.000 0.648 71 V HN 0.067 nan 8.190 nan 0.000 0.447 72 D N 0.127 120.544 120.400 0.028 0.000 2.123 72 D HA -0.173 4.466 4.640 -0.001 0.000 0.196 72 D C 2.145 178.452 176.300 0.012 0.000 0.992 72 D CA 1.665 55.681 54.000 0.027 0.000 0.833 72 D CB -0.193 40.637 40.800 0.050 0.000 0.954 72 D HN 0.385 nan 8.370 nan 0.000 0.455 73 A N 0.433 123.269 122.820 0.026 0.000 1.902 73 A HA -0.020 4.299 4.320 -0.001 0.000 0.217 73 A C 2.357 179.934 177.584 -0.011 0.000 1.181 73 A CA 2.387 54.427 52.037 0.006 0.000 0.623 73 A CB -1.042 17.963 19.000 0.009 0.000 0.818 73 A HN 0.295 nan 8.150 nan 0.000 0.443 74 A N -0.444 122.383 122.820 0.012 0.000 1.883 74 A HA -0.057 4.262 4.320 -0.001 0.000 0.217 74 A C 2.248 179.803 177.584 -0.048 0.000 1.186 74 A CA 1.994 54.036 52.037 0.007 0.000 0.624 74 A CB -1.106 17.955 19.000 0.102 0.000 0.822 74 A HN 0.450 nan 8.150 nan 0.000 0.444 75 V N -0.150 119.727 119.914 -0.061 0.000 2.287 75 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 75 V C 2.636 178.634 176.094 -0.160 0.000 1.053 75 V CA 2.403 64.621 62.300 -0.138 0.000 1.027 75 V CB -0.869 30.899 31.823 -0.091 0.000 0.646 75 V HN 0.528 nan 8.190 nan 0.000 0.447 76 R N 0.061 120.507 120.500 -0.090 0.000 2.096 76 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 76 R C 2.474 178.724 176.300 -0.083 0.000 1.127 76 R CA 1.459 57.513 56.100 -0.077 0.000 0.968 76 R CB -0.819 29.457 30.300 -0.041 0.000 0.861 76 R HN 0.615 nan 8.270 nan 0.000 0.440 77 G N 0.875 109.630 108.800 -0.075 0.000 2.418 77 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.217 77 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.217 77 G C 1.423 176.269 174.900 -0.089 0.000 1.158 77 G CA 0.559 45.618 45.100 -0.068 0.000 0.771 77 G HN 0.174 nan 8.290 nan 0.000 0.545 78 I N 0.453 120.942 120.570 -0.134 0.000 2.163 78 I HA -0.155 4.014 4.170 -0.001 0.000 0.243 78 I C 2.598 178.605 176.117 -0.183 0.000 1.085 78 I CA 0.873 62.066 61.300 -0.178 0.000 1.347 78 I CB -0.156 37.642 38.000 -0.337 0.000 1.044 78 I HN 0.127 nan 8.210 nan 0.000 0.408 79 L N -0.029 121.065 121.223 -0.215 0.000 2.275 79 L HA -0.126 4.213 4.340 -0.001 0.000 0.215 79 L C 2.339 179.162 176.870 -0.079 0.000 1.119 79 L CA 0.964 55.712 54.840 -0.153 0.000 0.790 79 L CB -0.513 41.464 42.059 -0.136 0.000 0.919 79 L HN 0.192 nan 8.230 nan 0.000 0.443 80 R N -0.554 119.904 120.500 -0.070 0.000 2.280 80 R HA 0.071 4.410 4.340 -0.001 0.000 0.195 80 R C 0.608 176.888 176.300 -0.033 0.000 0.935 80 R CA -0.090 55.985 56.100 -0.042 0.000 1.033 80 R CB -0.103 30.175 30.300 -0.038 0.000 0.964 80 R HN 0.229 nan 8.270 nan 0.000 0.489 81 N N 1.013 119.690 118.700 -0.039 0.000 2.419 81 N HA 0.100 4.839 4.740 -0.001 0.000 0.264 81 N C 0.509 176.012 175.510 -0.011 0.000 1.031 81 N CA 0.084 53.119 53.050 -0.024 0.000 0.951 81 N CB 1.738 40.209 38.487 -0.026 0.000 1.101 81 N HN 0.011 nan 8.380 nan 0.000 0.488 82 A N 4.328 127.145 122.820 -0.005 0.000 2.024 82 A HA -0.148 4.171 4.320 -0.001 0.000 0.220 82 A C 1.771 179.359 177.584 0.008 0.000 1.164 82 A CA 1.491 53.530 52.037 0.002 0.000 0.643 82 A CB -0.006 18.995 19.000 0.001 0.000 0.806 82 A HN 0.707 nan 8.150 nan 0.000 0.451 83 K N -0.618 119.787 120.400 0.009 0.000 2.284 83 K HA 0.292 4.612 4.320 -0.001 0.000 0.198 83 K C 1.605 178.219 176.600 0.024 0.000 1.048 83 K CA 0.468 56.765 56.287 0.016 0.000 0.987 83 K CB -0.139 32.372 32.500 0.018 0.000 0.800 83 K HN 0.463 nan 8.250 nan 0.000 0.486 84 L N 0.470 121.704 121.223 0.018 0.000 2.127 84 L HA 0.014 4.353 4.340 -0.001 0.000 0.203 84 L C 2.345 179.254 176.870 0.065 0.000 1.080 84 L CA 0.856 55.716 54.840 0.033 0.000 0.768 84 L CB -0.356 41.706 42.059 0.005 0.000 0.924 84 L HN 0.092 nan 8.230 nan 0.000 0.444 85 K N 0.697 121.117 120.400 0.033 0.000 2.052 85 K HA -0.215 4.104 4.320 -0.001 0.000 0.215 85 K C -0.571 176.100 176.600 0.117 0.000 1.053 85 K CA 2.187 58.507 56.287 0.055 0.000 0.934 85 K CB -0.862 31.649 32.500 0.019 0.000 0.717 85 K HN 0.184 nan 8.250 nan 0.000 0.450 86 P HA -0.104 nan 4.420 nan 0.000 0.218 86 P C 1.369 178.726 177.300 0.094 0.000 1.149 86 P CA 0.924 64.070 63.100 0.077 0.000 0.817 86 P CB 0.049 31.776 31.700 0.045 0.000 0.785 87 V N -1.154 118.822 119.914 0.104 0.000 2.307 87 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 87 V C 2.414 178.599 176.094 0.152 0.000 1.045 87 V CA 1.623 63.985 62.300 0.104 0.000 1.024 87 V CB -1.520 30.355 31.823 0.086 0.000 0.651 87 V HN -0.010 nan 8.190 nan 0.000 0.449 88 Y N 1.554 121.883 120.300 0.047 0.000 2.165 88 Y HA -0.283 4.266 4.550 -0.003 0.000 0.286 88 Y C 2.339 178.270 175.900 0.051 0.000 1.155 88 Y CA 2.131 60.264 58.100 0.055 0.000 1.164 88 Y CB -0.314 38.169 38.460 0.037 0.000 0.978 88 Y HN 0.309 nan 8.280 nan 0.000 0.513 89 D N -0.951 119.582 120.400 0.222 0.000 2.218 89 D HA -0.146 4.493 4.640 -0.001 0.000 0.204 89 D C 2.341 178.662 176.300 0.033 0.000 0.976 89 D CA 1.492 55.561 54.000 0.114 0.000 0.853 89 D CB -0.366 40.508 40.800 0.123 0.000 0.939 89 D HN 0.499 nan 8.370 nan 0.000 0.481 90 S N -0.684 115.042 115.700 0.044 0.000 2.496 90 S HA 0.029 4.498 4.470 -0.001 0.000 0.224 90 S C 1.023 175.650 174.600 0.046 0.000 0.996 90 S CA -0.109 58.116 58.200 0.041 0.000 0.927 90 S CB -0.094 63.136 63.200 0.050 0.000 0.774 90 S HN 0.086 nan 8.310 nan 0.000 0.524 91 L N 2.971 124.196 121.223 0.003 0.000 2.421 91 L HA 0.366 4.705 4.340 -0.001 0.000 0.263 91 L C 0.572 177.398 176.870 -0.073 0.000 1.122 91 L CA -0.904 53.941 54.840 0.009 0.000 0.804 91 L CB 0.503 42.541 42.059 -0.036 0.000 1.150 91 L HN 0.383 nan 8.230 nan 0.000 0.457 92 D N 1.077 121.440 120.400 -0.061 0.000 2.377 92 D HA 0.092 4.731 4.640 -0.001 0.000 0.245 92 D C 0.773 176.974 176.300 -0.166 0.000 1.196 92 D CA -0.133 53.806 54.000 -0.102 0.000 0.962 92 D CB 1.441 42.174 40.800 -0.111 0.000 1.127 92 D HN 0.574 nan 8.370 nan 0.000 0.471 93 A N 0.908 123.644 122.820 -0.139 0.000 1.908 93 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 93 A C 2.359 179.836 177.584 -0.178 0.000 1.181 93 A CA 1.726 53.688 52.037 -0.126 0.000 0.627 93 A CB -0.922 18.053 19.000 -0.042 0.000 0.818 93 A HN 0.455 nan 8.150 nan 0.000 0.445 94 V N -0.232 119.508 119.914 -0.290 0.000 2.307 94 V HA -0.241 3.878 4.120 -0.001 0.000 0.245 94 V C 2.595 178.364 176.094 -0.542 0.000 1.045 94 V CA 2.199 64.156 62.300 -0.572 0.000 1.024 94 V CB -0.798 30.575 31.823 -0.750 0.000 0.651 94 V HN 0.526 nan 8.190 nan 0.000 0.449 95 R N -0.405 119.853 120.500 -0.403 0.000 2.148 95 R HA -0.076 4.264 4.340 -0.001 0.000 0.227 95 R C 2.518 178.693 176.300 -0.208 0.000 1.103 95 R CA 1.015 56.925 56.100 -0.316 0.000 0.983 95 R CB -0.305 29.905 30.300 -0.149 0.000 0.874 95 R HN 0.467 nan 8.270 nan 0.000 0.451 96 R N 0.359 120.732 120.500 -0.211 0.000 2.091 96 R HA -0.120 4.219 4.340 -0.001 0.000 0.238 96 R C 2.308 178.575 176.300 -0.054 0.000 1.136 96 R CA 1.509 57.491 56.100 -0.196 0.000 0.959 96 R CB -0.355 29.708 30.300 -0.395 0.000 0.856 96 R HN 0.204 nan 8.270 nan 0.000 0.437 97 A N 1.008 123.757 122.820 -0.118 0.000 1.933 97 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 97 A C 2.326 179.826 177.584 -0.141 0.000 1.175 97 A CA 1.700 53.702 52.037 -0.060 0.000 0.628 97 A CB -0.553 18.474 19.000 0.045 0.000 0.814 97 A HN 0.423 nan 8.150 nan 0.000 0.444 98 A N -0.703 121.908 122.820 -0.348 0.000 1.933 98 A HA -0.003 4.316 4.320 -0.001 0.000 0.218 98 A C 2.098 179.503 177.584 -0.298 0.000 1.175 98 A CA 1.653 53.354 52.037 -0.561 0.000 0.628 98 A CB -0.506 17.633 19.000 -1.435 0.000 0.814 98 A HN 0.611 nan 8.150 nan 0.000 0.444 99 L N -0.110 121.104 121.223 -0.015 0.000 2.093 99 L HA -0.029 4.310 4.340 -0.001 0.000 0.208 99 L C 2.168 179.108 176.870 0.116 0.000 1.085 99 L CA 1.457 56.438 54.840 0.235 0.000 0.755 99 L CB -0.386 41.879 42.059 0.343 0.000 0.904 99 L HN 0.427 nan 8.230 nan 0.000 0.435 100 I N -0.299 120.333 120.570 0.103 0.000 2.208 100 I HA -0.323 3.846 4.170 -0.001 0.000 0.245 100 I C 2.387 178.544 176.117 0.067 0.000 1.097 100 I CA 1.408 62.754 61.300 0.076 0.000 1.363 100 I CB -0.626 37.405 38.000 0.052 0.000 1.051 100 I HN 0.434 nan 8.210 nan 0.000 0.413 101 N N 1.371 120.084 118.700 0.022 0.000 2.069 101 N HA -0.211 4.528 4.740 -0.001 0.000 0.191 101 N C 1.954 177.530 175.510 0.109 0.000 1.031 101 N CA 1.862 54.944 53.050 0.052 0.000 0.852 101 N CB -0.119 38.391 38.487 0.038 0.000 1.018 101 N HN 0.296 nan 8.380 nan 0.000 0.423 102 M N -0.102 119.514 119.600 0.027 0.000 2.159 102 M HA -0.120 4.359 4.480 -0.001 0.000 0.263 102 M C 2.201 178.462 176.300 -0.066 0.000 1.063 102 M CA 0.989 56.224 55.300 -0.108 0.000 1.110 102 M CB -0.114 32.283 32.600 -0.339 0.000 1.374 102 M HN -0.055 nan 8.290 nan 0.000 0.411 103 V N -0.303 119.610 119.914 -0.002 0.000 2.427 103 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 103 V C 2.065 178.204 176.094 0.075 0.000 1.051 103 V CA 1.688 63.991 62.300 0.004 0.000 1.048 103 V CB -0.715 31.112 31.823 0.006 0.000 0.666 103 V HN 0.390 nan 8.190 nan 0.000 0.456 104 F N 0.560 120.500 119.950 -0.017 0.000 2.234 104 F HA -0.206 4.319 4.527 -0.002 0.000 0.299 104 F C 2.506 178.327 175.800 0.034 0.000 1.087 104 F CA 2.136 60.147 58.000 0.019 0.000 1.340 104 F CB 0.028 39.058 39.000 0.050 0.000 1.031 104 F HN 0.148 nan 8.300 nan 0.000 0.500 105 Q N 0.165 120.144 119.800 0.299 0.000 2.212 105 Q HA -0.110 4.229 4.340 -0.001 0.000 0.199 105 Q C 1.823 177.876 176.000 0.089 0.000 0.950 105 Q CA 1.542 57.482 55.803 0.229 0.000 0.863 105 Q CB 0.028 28.930 28.738 0.274 0.000 0.944 105 Q HN 0.632 nan 8.270 nan 0.000 0.465 106 M N -2.780 116.831 119.600 0.019 0.000 2.300 106 M HA 0.422 4.902 4.480 -0.001 0.000 0.313 106 M C 0.290 176.575 176.300 -0.026 0.000 0.988 106 M CA 0.442 55.739 55.300 -0.006 0.000 1.012 106 M CB 1.613 34.193 32.600 -0.033 0.000 1.586 106 M HN 0.057 nan 8.290 nan 0.000 0.562 107 G N 2.080 110.853 108.800 -0.045 0.000 2.705 107 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.686 107 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.686 107 G C -0.137 174.740 174.900 -0.039 0.000 1.285 107 G CA 0.068 45.138 45.100 -0.049 0.000 0.800 107 G HN 0.568 nan 8.290 nan 0.000 0.611 108 E N -0.225 119.953 120.200 -0.038 0.000 2.110 108 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 108 E C 2.486 179.079 176.600 -0.013 0.000 0.988 108 E CA 1.961 58.343 56.400 -0.031 0.000 0.804 108 E CB -0.113 29.567 29.700 -0.034 0.000 0.745 108 E HN 0.642 nan 8.360 nan 0.000 0.458 109 T N -0.242 114.307 114.554 -0.008 0.000 2.737 109 T HA -0.099 4.250 4.350 -0.001 0.000 0.265 109 T C 1.761 176.485 174.700 0.040 0.000 1.038 109 T CA 1.143 63.249 62.100 0.010 0.000 1.144 109 T CB -0.659 68.210 68.868 0.002 0.000 0.866 109 T HN 0.380 nan 8.240 nan 0.000 0.434 110 G N 1.301 110.126 108.800 0.043 0.000 2.446 110 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.217 110 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.217 110 G C 1.708 176.710 174.900 0.171 0.000 1.168 110 G CA 1.075 46.236 45.100 0.102 0.000 0.771 110 G HN 0.439 nan 8.290 nan 0.000 0.551 111 V N 1.584 121.516 119.914 0.029 0.000 2.358 111 V HA -0.097 4.022 4.120 -0.001 0.000 0.246 111 V C 3.317 179.457 176.094 0.078 0.000 1.047 111 V CA 1.897 64.162 62.300 -0.058 0.000 1.035 111 V CB -0.927 30.789 31.823 -0.178 0.000 0.658 111 V HN 0.473 nan 8.190 nan 0.000 0.452 112 A N 0.665 123.521 122.820 0.059 0.000 2.076 112 A HA -0.087 4.232 4.320 -0.001 0.000 0.220 112 A C 2.260 179.907 177.584 0.104 0.000 1.160 112 A CA 1.621 53.696 52.037 0.063 0.000 0.653 112 A CB -0.974 18.045 19.000 0.031 0.000 0.801 112 A HN 0.571 nan 8.150 nan 0.000 0.455 113 G N -1.946 106.947 108.800 0.154 0.000 2.679 113 G HA2 0.061 4.021 3.960 -0.001 0.000 0.212 113 G HA3 0.061 4.021 3.960 -0.001 0.000 0.212 113 G C 0.340 175.311 174.900 0.119 0.000 1.137 113 G CA 0.094 45.265 45.100 0.118 0.000 0.787 113 G HN 0.381 nan 8.290 nan 0.000 0.534 114 F N 1.838 121.769 119.950 -0.031 0.000 2.752 114 F HA 0.276 4.801 4.527 -0.003 0.000 0.332 114 F C 1.908 177.689 175.800 -0.031 0.000 1.188 114 F CA -0.585 57.398 58.000 -0.029 0.000 1.296 114 F CB -0.186 38.783 39.000 -0.051 0.000 1.526 114 F HN -0.091 nan 8.300 nan 0.000 0.576 115 T N -0.309 114.300 114.554 0.092 0.000 2.624 115 T HA -0.253 4.096 4.350 -0.001 0.000 0.268 115 T C 2.062 176.782 174.700 0.034 0.000 1.041 115 T CA 1.861 63.991 62.100 0.050 0.000 1.159 115 T CB -0.073 68.805 68.868 0.016 0.000 0.863 115 T HN 0.357 nan 8.240 nan 0.000 0.434 116 N N 0.997 119.710 118.700 0.022 0.000 2.166 116 N HA -0.039 4.700 4.740 -0.001 0.000 0.186 116 N C 2.170 177.691 175.510 0.018 0.000 1.019 116 N CA 1.116 54.172 53.050 0.010 0.000 0.856 116 N CB -0.471 38.013 38.487 -0.004 0.000 0.993 116 N HN 0.318 nan 8.380 nan 0.000 0.426 117 S N 1.342 117.078 115.700 0.061 0.000 2.383 117 S HA 0.056 4.525 4.470 -0.001 0.000 0.227 117 S C 2.183 176.770 174.600 -0.022 0.000 1.026 117 S CA 0.463 58.689 58.200 0.044 0.000 0.981 117 S CB -0.203 63.072 63.200 0.126 0.000 0.818 117 S HN 0.234 nan 8.310 nan 0.000 0.472 118 L N 1.086 122.311 121.223 0.003 0.000 2.046 118 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 118 L C 2.777 179.627 176.870 -0.033 0.000 1.077 118 L CA 1.360 56.185 54.840 -0.026 0.000 0.747 118 L CB -0.431 41.634 42.059 0.011 0.000 0.896 118 L HN 0.257 nan 8.230 nan 0.000 0.432 119 R N 0.046 120.532 120.500 -0.024 0.000 2.091 119 R HA -0.184 4.155 4.340 -0.001 0.000 0.238 119 R C 2.334 178.592 176.300 -0.069 0.000 1.136 119 R CA 1.576 57.653 56.100 -0.037 0.000 0.959 119 R CB -0.136 30.147 30.300 -0.029 0.000 0.856 119 R HN 0.268 nan 8.270 nan 0.000 0.437 120 M N 0.119 119.675 119.600 -0.072 0.000 2.132 120 M HA -0.153 4.327 4.480 -0.001 0.000 0.263 120 M C 2.112 178.318 176.300 -0.157 0.000 1.065 120 M CA 1.489 56.724 55.300 -0.108 0.000 1.122 120 M CB -0.049 32.505 32.600 -0.076 0.000 1.365 120 M HN 0.190 nan 8.290 nan 0.000 0.411 121 L N -0.637 120.517 121.223 -0.114 0.000 2.093 121 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 121 L C 2.558 179.363 176.870 -0.108 0.000 1.085 121 L CA 1.250 56.044 54.840 -0.077 0.000 0.755 121 L CB -0.586 41.432 42.059 -0.070 0.000 0.904 121 L HN 0.373 nan 8.230 nan 0.000 0.435 122 Q N 0.027 119.779 119.800 -0.080 0.000 2.135 122 Q HA -0.247 4.092 4.340 -0.001 0.000 0.204 122 Q C 1.976 177.895 176.000 -0.135 0.000 0.981 122 Q CA 1.506 57.270 55.803 -0.064 0.000 0.856 122 Q CB 0.093 28.807 28.738 -0.039 0.000 0.902 122 Q HN 0.533 nan 8.270 nan 0.000 0.425 123 Q N -0.148 119.538 119.800 -0.189 0.000 2.444 123 Q HA -0.007 4.332 4.340 -0.001 0.000 0.206 123 Q C -0.425 175.339 176.000 -0.392 0.000 0.948 123 Q CA 0.353 56.021 55.803 -0.225 0.000 0.946 123 Q CB 0.366 28.997 28.738 -0.178 0.000 1.027 123 Q HN 0.240 nan 8.270 nan 0.000 0.513 124 K N 0.166 120.158 120.400 -0.680 0.000 3.129 124 K HA -0.196 4.123 4.320 -0.001 0.000 0.273 124 K C -0.579 175.179 176.600 -1.404 0.000 1.123 124 K CA 0.528 55.923 56.287 -1.487 0.000 0.800 124 K CB -1.427 30.509 32.500 -0.940 0.000 1.238 124 K HN 0.248 nan 8.250 nan 0.000 0.492 125 R N 0.579 120.592 120.500 -0.811 0.000 3.657 125 R HA 0.084 4.423 4.340 -0.001 0.000 0.220 125 R C 0.742 176.898 176.300 -0.240 0.000 1.548 125 R CA -0.275 55.565 56.100 -0.434 0.000 1.465 125 R CB -0.249 29.906 30.300 -0.242 0.000 1.330 125 R HN 0.289 nan 8.270 nan 0.000 0.707 126 W N 0.742 122.038 121.300 -0.006 0.000 2.333 126 W HA -0.209 4.451 4.660 -0.000 0.000 0.316 126 W C 1.304 177.832 176.519 0.014 0.000 1.215 126 W CA 0.466 57.817 57.345 0.009 0.000 1.278 126 W CB -0.161 29.314 29.460 0.026 0.000 1.154 126 W HN 0.346 nan 8.180 nan 0.000 0.486 127 D N 0.372 120.902 120.400 0.216 0.000 2.117 127 D HA -0.169 4.471 4.640 -0.001 0.000 0.197 127 D C 1.825 178.173 176.300 0.080 0.000 0.987 127 D CA 1.746 55.824 54.000 0.130 0.000 0.829 127 D CB -0.643 40.210 40.800 0.090 0.000 0.961 127 D HN 0.326 nan 8.370 nan 0.000 0.460 128 E N 0.701 120.926 120.200 0.041 0.000 2.085 128 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 128 E C 2.099 178.714 176.600 0.024 0.000 0.994 128 E CA 1.143 57.551 56.400 0.013 0.000 0.801 128 E CB -0.141 29.547 29.700 -0.020 0.000 0.743 128 E HN 0.233 nan 8.360 nan 0.000 0.453 129 A N 1.614 124.456 122.820 0.037 0.000 1.902 129 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 129 A C 2.432 180.061 177.584 0.074 0.000 1.181 129 A CA 1.580 53.639 52.037 0.036 0.000 0.623 129 A CB -0.657 18.362 19.000 0.032 0.000 0.818 129 A HN 0.290 nan 8.150 nan 0.000 0.443 130 A N -0.672 122.215 122.820 0.111 0.000 1.933 130 A HA 0.007 4.326 4.320 -0.001 0.000 0.218 130 A C 2.238 179.861 177.584 0.064 0.000 1.175 130 A CA 1.784 53.897 52.037 0.126 0.000 0.628 130 A CB -0.818 18.266 19.000 0.140 0.000 0.814 130 A HN 0.356 nan 8.150 nan 0.000 0.444 131 V N 0.895 120.832 119.914 0.037 0.000 2.307 131 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 131 V C 2.498 178.589 176.094 -0.006 0.000 1.045 131 V CA 2.048 64.344 62.300 -0.006 0.000 1.024 131 V CB -0.841 30.980 31.823 -0.003 0.000 0.651 131 V HN 0.745 nan 8.190 nan 0.000 0.449 132 N N 0.239 118.953 118.700 0.025 0.000 2.104 132 N HA -0.158 4.581 4.740 -0.001 0.000 0.190 132 N C 1.865 177.437 175.510 0.103 0.000 1.024 132 N CA 1.471 54.545 53.050 0.040 0.000 0.853 132 N CB -0.101 38.412 38.487 0.044 0.000 1.008 132 N HN 0.423 nan 8.380 nan 0.000 0.424 133 L N 0.699 122.020 121.223 0.163 0.000 2.191 133 L HA -0.099 4.240 4.340 -0.001 0.000 0.212 133 L C 2.440 179.501 176.870 0.319 0.000 1.103 133 L CA 0.969 56.023 54.840 0.357 0.000 0.769 133 L CB -0.297 42.020 42.059 0.430 0.000 0.908 133 L HN 0.179 nan 8.230 nan 0.000 0.438 134 A N -0.406 122.417 122.820 0.005 0.000 2.119 134 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 134 A C 1.192 178.618 177.584 -0.264 0.000 1.153 134 A CA 0.607 52.386 52.037 -0.431 0.000 0.692 134 A CB -0.209 18.318 19.000 -0.788 0.000 0.799 134 A HN 0.257 nan 8.150 nan 0.000 0.458 135 K N 1.821 122.188 120.400 -0.055 0.000 2.187 135 K HA 0.298 4.617 4.320 -0.001 0.000 0.242 135 K C -0.674 175.964 176.600 0.062 0.000 1.179 135 K CA 0.219 56.501 56.287 -0.008 0.000 1.097 135 K CB 0.006 32.496 32.500 -0.018 0.000 1.634 135 K HN 0.458 nan 8.250 nan 0.000 0.335 136 S N -0.674 115.120 115.700 0.156 0.000 2.547 136 S HA 0.266 4.735 4.470 -0.001 0.000 0.270 136 S C 0.483 175.246 174.600 0.273 0.000 1.150 136 S CA -1.191 57.136 58.200 0.212 0.000 0.850 136 S CB 1.868 65.330 63.200 0.437 0.000 1.118 136 S HN 0.546 nan 8.310 nan 0.000 0.461 137 R N 0.128 120.761 120.500 0.220 0.000 2.091 137 R HA -0.127 4.212 4.340 -0.001 0.000 0.238 137 R C 1.874 178.354 176.300 0.301 0.000 1.136 137 R CA 2.164 58.391 56.100 0.212 0.000 0.959 137 R CB -0.523 29.881 30.300 0.173 0.000 0.856 137 R HN 0.791 nan 8.270 nan 0.000 0.437 138 W N 0.674 122.105 121.300 0.218 0.000 2.304 138 W HA -0.326 4.333 4.660 -0.000 0.000 0.315 138 W C 1.864 178.519 176.519 0.226 0.000 1.233 138 W CA 2.018 59.509 57.345 0.244 0.000 1.261 138 W CB -0.980 28.706 29.460 0.377 0.000 1.150 138 W HN 0.241 nan 8.180 nan 0.000 0.494 139 Y N 1.527 121.821 120.300 -0.010 0.000 2.200 139 Y HA -0.189 4.360 4.550 -0.001 0.000 0.290 139 Y C 2.182 177.988 175.900 -0.157 0.000 1.137 139 Y CA 2.655 60.569 58.100 -0.309 0.000 1.163 139 Y CB -0.990 37.406 38.460 -0.107 0.000 0.988 139 Y HN 0.016 nan 8.280 nan 0.000 0.518 140 N N -0.493 118.270 118.700 0.104 0.000 2.223 140 N HA -0.182 4.557 4.740 -0.001 0.000 0.185 140 N C 1.630 177.090 175.510 -0.083 0.000 1.016 140 N CA 1.495 54.546 53.050 0.002 0.000 0.863 140 N CB -0.073 38.472 38.487 0.097 0.000 0.983 140 N HN 0.375 nan 8.380 nan 0.000 0.429 141 Q N -0.627 119.148 119.800 -0.040 0.000 2.163 141 Q HA 0.069 4.408 4.340 -0.001 0.000 0.198 141 Q C 0.368 176.312 176.000 -0.093 0.000 0.954 141 Q CA 1.014 56.796 55.803 -0.035 0.000 0.851 141 Q CB 0.144 28.907 28.738 0.042 0.000 0.928 141 Q HN 0.429 nan 8.270 nan 0.000 0.459 142 T N -1.818 112.633 114.554 -0.173 0.000 3.317 142 T HA 0.307 4.656 4.350 -0.001 0.000 0.361 142 T C -2.414 172.055 174.700 -0.386 0.000 1.499 142 T CA -1.586 60.395 62.100 -0.198 0.000 1.529 142 T CB 1.483 70.303 68.868 -0.082 0.000 0.997 142 T HN -0.142 nan 8.240 nan 0.000 0.624 143 P HA -0.072 nan 4.420 nan 0.000 0.216 143 P C 1.365 178.402 177.300 -0.438 0.000 1.153 143 P CA 1.035 63.742 63.100 -0.656 0.000 0.848 143 P CB 0.195 31.561 31.700 -0.557 0.000 0.787 144 N N -0.363 118.175 118.700 -0.270 0.000 2.120 144 N HA -0.141 4.598 4.740 -0.001 0.000 0.188 144 N C 1.973 177.380 175.510 -0.172 0.000 1.024 144 N CA 0.923 53.859 53.050 -0.191 0.000 0.852 144 N CB -0.643 37.763 38.487 -0.135 0.000 1.003 144 N HN 0.158 nan 8.380 nan 0.000 0.424 145 R N 0.835 121.246 120.500 -0.150 0.000 2.066 145 R HA 0.035 4.374 4.340 -0.001 0.000 0.232 145 R C 2.001 178.244 176.300 -0.095 0.000 1.131 145 R CA 1.186 57.245 56.100 -0.068 0.000 0.955 145 R CB -0.211 30.105 30.300 0.027 0.000 0.851 145 R HN 0.149 nan 8.270 nan 0.000 0.432 146 A N 1.529 124.142 122.820 -0.346 0.000 1.940 146 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 146 A C 2.008 179.468 177.584 -0.207 0.000 1.176 146 A CA 1.648 53.293 52.037 -0.653 0.000 0.631 146 A CB -0.372 17.826 19.000 -1.336 0.000 0.814 146 A HN 0.337 nan 8.150 nan 0.000 0.446 147 K N -0.759 119.558 120.400 -0.139 0.000 2.063 147 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 147 K C 2.325 178.922 176.600 -0.006 0.000 1.048 147 K CA 1.540 57.824 56.287 -0.006 0.000 0.928 147 K CB -0.208 32.271 32.500 -0.035 0.000 0.713 147 K HN 0.426 nan 8.250 nan 0.000 0.442 148 R N 0.412 120.869 120.500 -0.071 0.000 2.081 148 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 148 R C 2.316 178.659 176.300 0.072 0.000 1.131 148 R CA 1.163 57.186 56.100 -0.127 0.000 0.960 148 R CB -0.325 29.714 30.300 -0.435 0.000 0.856 148 R HN 0.020 nan 8.270 nan 0.000 0.436 149 V N 1.253 121.271 119.914 0.174 0.000 2.358 149 V HA -0.208 3.911 4.120 -0.001 0.000 0.246 149 V C 2.233 178.446 176.094 0.198 0.000 1.047 149 V CA 1.590 64.026 62.300 0.227 0.000 1.035 149 V CB -0.354 31.715 31.823 0.411 0.000 0.658 149 V HN 0.261 nan 8.190 nan 0.000 0.452 150 I N 0.101 120.863 120.570 0.321 0.000 2.226 150 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 150 I C 2.524 178.778 176.117 0.228 0.000 1.100 150 I CA 1.792 63.315 61.300 0.371 0.000 1.374 150 I CB -0.594 37.583 38.000 0.294 0.000 1.057 150 I HN 0.300 nan 8.210 nan 0.000 0.413 151 T N -0.105 114.523 114.554 0.124 0.000 2.788 151 T HA -0.147 4.202 4.350 -0.001 0.000 0.268 151 T C 1.894 176.607 174.700 0.021 0.000 1.044 151 T CA 1.871 64.011 62.100 0.068 0.000 1.139 151 T CB -0.257 68.631 68.868 0.033 0.000 0.867 151 T HN 0.376 nan 8.240 nan 0.000 0.454 152 T N 1.361 115.914 114.554 -0.002 0.000 2.746 152 T HA 0.012 4.361 4.350 -0.001 0.000 0.267 152 T C 1.574 176.144 174.700 -0.215 0.000 1.039 152 T CA 1.009 63.019 62.100 -0.150 0.000 1.142 152 T CB -0.489 68.261 68.868 -0.196 0.000 0.866 152 T HN 0.395 nan 8.240 nan 0.000 0.444 153 F N 0.862 120.757 119.950 -0.092 0.000 2.186 153 F HA 0.034 4.561 4.527 -0.001 0.000 0.299 153 F C 2.792 178.460 175.800 -0.220 0.000 1.090 153 F CA 0.633 58.543 58.000 -0.150 0.000 1.307 153 F CB -0.042 38.979 39.000 0.035 0.000 1.019 153 F HN -0.049 nan 8.300 nan 0.000 0.489 154 R N 0.072 120.648 120.500 0.128 0.000 2.075 154 R HA -0.139 4.200 4.340 -0.001 0.000 0.232 154 R C 2.127 178.359 176.300 -0.114 0.000 1.126 154 R CA 1.953 58.099 56.100 0.076 0.000 0.963 154 R CB -0.374 29.992 30.300 0.110 0.000 0.858 154 R HN 0.323 nan 8.270 nan 0.000 0.435 155 T N -4.463 109.998 114.554 -0.155 0.000 3.014 155 T HA 0.183 4.532 4.350 -0.001 0.000 0.250 155 T C 1.276 175.790 174.700 -0.309 0.000 1.060 155 T CA 0.520 62.507 62.100 -0.189 0.000 1.040 155 T CB 0.792 69.595 68.868 -0.108 0.000 0.971 155 T HN 0.373 nan 8.240 nan 0.000 0.497 156 G N 1.764 110.314 108.800 -0.417 0.000 2.166 156 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.260 156 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.260 156 G C 0.281 174.943 174.900 -0.397 0.000 0.986 156 G CA 0.929 45.755 45.100 -0.456 0.000 0.683 156 G HN 1.245 nan 8.290 nan 0.000 0.527 157 T N -4.816 109.535 114.554 -0.339 0.000 2.858 157 T HA 0.584 4.933 4.350 -0.001 0.000 0.285 157 T C 0.420 174.934 174.700 -0.311 0.000 1.052 157 T CA -0.414 61.511 62.100 -0.292 0.000 1.009 157 T CB 1.291 70.097 68.868 -0.102 0.000 1.241 157 T HN 0.270 nan 8.240 nan 0.000 0.542 158 W N 0.260 121.556 121.300 -0.007 0.000 3.330 158 W HA 0.229 4.889 4.660 -0.001 0.000 0.348 158 W C 0.879 177.456 176.519 0.097 0.000 1.205 158 W CA -0.580 56.794 57.345 0.048 0.000 1.841 158 W CB 0.063 29.529 29.460 0.010 0.000 1.084 158 W HN 0.724 nan 8.180 nan 0.000 0.665 159 D N 0.958 121.482 120.400 0.206 0.000 2.172 159 D HA -0.247 4.392 4.640 -0.001 0.000 0.196 159 D C 2.208 178.587 176.300 0.132 0.000 0.999 159 D CA 1.830 55.917 54.000 0.144 0.000 0.856 159 D CB -0.692 40.150 40.800 0.070 0.000 0.934 159 D HN 0.197 nan 8.370 nan 0.000 0.453 160 A N -0.638 122.258 122.820 0.128 0.000 2.121 160 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 160 A C 1.218 178.729 177.584 -0.121 0.000 1.154 160 A CA 0.813 52.830 52.037 -0.033 0.000 0.679 160 A CB -0.512 18.416 19.000 -0.121 0.000 0.795 160 A HN 0.283 nan 8.150 nan 0.000 0.458 161 Y N -0.468 119.902 120.300 0.115 0.000 2.481 161 Y HA 0.266 4.815 4.550 -0.002 0.000 0.247 161 Y C 0.921 176.852 175.900 0.051 0.000 1.151 161 Y CA -0.234 57.918 58.100 0.087 0.000 1.238 161 Y CB 0.305 38.838 38.460 0.122 0.000 1.179 161 Y HN 0.128 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.506 120.400 0.176 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.349 56.287 0.103 0.000 0.838 162 K CB 0.000 32.558 32.500 0.097 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543