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 1ovj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCAAI DATA SEQUENCE NQVFQMGETG 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 0.000 175.799 176.300 -0.835 0.000 1.140 1 M CA 0.000 54.727 55.300 -0.955 0.000 0.988 1 M CB 0.000 31.581 32.600 -1.699 0.000 1.302 2 N N 2.526 120.817 118.700 -0.682 0.000 3.039 2 N HA 0.481 5.220 4.740 -0.002 0.000 0.257 2 N C -0.158 175.196 175.510 -0.261 0.000 1.497 2 N CA -0.886 51.980 53.050 -0.307 0.000 0.861 2 N CB 0.350 38.788 38.487 -0.081 0.000 1.479 2 N HN 0.516 nan 8.380 nan 0.000 0.547 3 I N -0.155 120.329 120.570 -0.143 0.000 2.194 3 I HA -0.044 4.125 4.170 -0.002 0.000 0.246 3 I C 1.212 177.144 176.117 -0.309 0.000 1.093 3 I CA 1.328 62.474 61.300 -0.257 0.000 1.355 3 I CB -0.792 36.973 38.000 -0.392 0.000 1.046 3 I HN 0.635 nan 8.210 nan 0.000 0.413 4 F N 0.707 120.590 119.950 -0.112 0.000 2.146 4 F HA -0.149 4.378 4.527 -0.001 0.000 0.298 4 F C 2.457 178.315 175.800 0.096 0.000 1.096 4 F CA 1.540 59.537 58.000 -0.005 0.000 1.275 4 F CB -0.564 38.403 39.000 -0.056 0.000 1.008 4 F HN 0.105 nan 8.300 nan 0.000 0.480 5 E N -0.093 120.176 120.200 0.115 0.000 2.106 5 E HA -0.222 4.127 4.350 -0.002 0.000 0.192 5 E C 2.170 178.748 176.600 -0.037 0.000 0.984 5 E CA 1.095 57.504 56.400 0.015 0.000 0.806 5 E CB -0.225 29.406 29.700 -0.115 0.000 0.750 5 E HN 0.389 nan 8.360 nan 0.000 0.458 6 M N 0.685 120.191 119.600 -0.158 0.000 2.059 6 M HA -0.200 4.279 4.480 -0.002 0.000 0.259 6 M C 2.142 178.415 176.300 -0.046 0.000 1.072 6 M CA 1.628 56.794 55.300 -0.223 0.000 1.117 6 M CB -0.091 32.308 32.600 -0.334 0.000 1.320 6 M HN 0.150 nan 8.290 nan 0.000 0.408 7 L N -0.152 121.048 121.223 -0.038 0.000 2.131 7 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 7 L C 2.629 179.497 176.870 -0.003 0.000 1.092 7 L CA 1.358 56.183 54.840 -0.025 0.000 0.759 7 L CB -0.622 41.378 42.059 -0.099 0.000 0.903 7 L HN 0.378 nan 8.230 nan 0.000 0.435 8 R N 0.740 121.264 120.500 0.039 0.000 2.096 8 R HA -0.157 4.182 4.340 -0.002 0.000 0.235 8 R C 2.043 178.337 176.300 -0.010 0.000 1.127 8 R CA 1.567 57.627 56.100 -0.068 0.000 0.968 8 R CB -0.424 29.875 30.300 -0.001 0.000 0.861 8 R HN 0.286 nan 8.270 nan 0.000 0.440 9 I N 0.507 121.111 120.570 0.057 0.000 2.202 9 I HA -0.237 3.932 4.170 -0.002 0.000 0.242 9 I C 1.419 177.599 176.117 0.105 0.000 1.091 9 I CA 1.496 62.853 61.300 0.094 0.000 1.368 9 I CB -0.288 37.826 38.000 0.190 0.000 1.058 9 I HN 0.216 nan 8.210 nan 0.000 0.410 10 D N 0.399 120.892 120.400 0.154 0.000 2.178 10 D HA -0.129 4.510 4.640 -0.002 0.000 0.202 10 D C 1.987 178.358 176.300 0.119 0.000 0.974 10 D CA 1.069 55.161 54.000 0.154 0.000 0.841 10 D CB -0.040 40.889 40.800 0.216 0.000 0.953 10 D HN 0.354 nan 8.370 nan 0.000 0.478 11 E N -0.061 120.193 120.200 0.090 0.000 2.431 11 E HA 0.219 4.568 4.350 -0.002 0.000 0.200 11 E C 1.341 177.977 176.600 0.060 0.000 0.995 11 E CA 0.359 56.830 56.400 0.117 0.000 0.915 11 E CB 0.872 30.655 29.700 0.138 0.000 0.930 11 E HN 0.171 nan 8.360 nan 0.000 0.496 12 G N 1.789 110.587 108.800 -0.004 0.000 2.752 12 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.234 12 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.234 12 G C -0.796 174.062 174.900 -0.071 0.000 1.367 12 G CA -0.014 45.059 45.100 -0.046 0.000 0.879 12 G HN 0.194 nan 8.290 nan 0.000 0.563 13 L N 0.226 121.397 121.223 -0.086 0.000 2.439 13 L HA 0.827 5.166 4.340 -0.002 0.000 0.270 13 L C -0.137 176.684 176.870 -0.082 0.000 0.972 13 L CA -0.720 54.079 54.840 -0.067 0.000 0.836 13 L CB 1.664 43.686 42.059 -0.061 0.000 1.255 13 L HN 0.797 nan 8.230 nan 0.000 0.404 14 R N 6.045 126.522 120.500 -0.039 0.000 2.575 14 R HA 0.462 4.801 4.340 -0.002 0.000 0.293 14 R C -0.039 176.316 176.300 0.091 0.000 0.983 14 R CA -0.742 55.334 56.100 -0.040 0.000 0.887 14 R CB 1.892 32.055 30.300 -0.228 0.000 1.184 14 R HN 0.710 nan 8.270 nan 0.000 0.445 15 L N 1.079 122.335 121.223 0.055 0.000 2.509 15 L HA 0.075 4.414 4.340 -0.002 0.000 0.222 15 L C 0.668 177.588 176.870 0.084 0.000 1.123 15 L CA 0.696 55.575 54.840 0.065 0.000 0.856 15 L CB -0.295 41.783 42.059 0.032 0.000 0.985 15 L HN 0.448 nan 8.230 nan 0.000 0.456 16 K N 0.692 121.159 120.400 0.112 0.000 2.203 16 K HA 0.405 4.724 4.320 -0.002 0.000 0.251 16 K C -0.294 176.423 176.600 0.194 0.000 0.944 16 K CA -0.571 55.784 56.287 0.113 0.000 0.829 16 K CB 1.506 34.054 32.500 0.080 0.000 1.125 16 K HN -0.115 nan 8.250 nan 0.000 0.430 17 I N 4.887 125.530 120.570 0.122 0.000 2.826 17 I HA -0.035 4.134 4.170 -0.002 0.000 0.295 17 I C -0.274 175.991 176.117 0.247 0.000 1.213 17 I CA 0.527 61.899 61.300 0.120 0.000 1.436 17 I CB -0.212 37.772 38.000 -0.027 0.000 1.348 17 I HN 0.681 nan 8.210 nan 0.000 0.570 18 Y N 4.679 125.066 120.300 0.145 0.000 2.634 18 Y HA 0.664 5.213 4.550 -0.002 0.000 0.340 18 Y C -0.980 175.053 175.900 0.222 0.000 1.058 18 Y CA -1.582 56.613 58.100 0.159 0.000 1.081 18 Y CB 0.866 39.386 38.460 0.099 0.000 1.295 18 Y HN 0.257 nan 8.280 nan 0.000 0.487 19 K N 2.270 122.849 120.400 0.299 0.000 2.156 19 K HA 0.198 4.517 4.320 -0.002 0.000 0.271 19 K C -0.857 175.839 176.600 0.161 0.000 0.995 19 K CA -0.834 55.516 56.287 0.106 0.000 0.890 19 K CB 0.956 33.450 32.500 -0.010 0.000 1.073 19 K HN 0.802 nan 8.250 nan 0.000 0.454 20 D N 0.728 121.156 120.400 0.047 0.000 2.440 20 D HA -0.056 4.584 4.640 -0.002 0.000 0.269 20 D C 1.196 177.531 176.300 0.059 0.000 1.249 20 D CA -0.276 53.801 54.000 0.129 0.000 1.055 20 D CB -0.004 40.850 40.800 0.089 0.000 1.104 20 D HN 0.570 nan 8.370 nan 0.000 0.561 21 T N -2.316 112.282 114.554 0.073 0.000 2.737 21 T HA -0.208 4.141 4.350 -0.002 0.000 0.269 21 T C 1.152 175.818 174.700 -0.057 0.000 1.040 21 T CA 1.264 63.378 62.100 0.024 0.000 1.142 21 T CB -0.373 68.528 68.868 0.054 0.000 0.861 21 T HN 0.465 nan 8.240 nan 0.000 0.456 22 E N 1.025 121.151 120.200 -0.123 0.000 2.489 22 E HA 0.233 4.582 4.350 -0.002 0.000 0.193 22 E C 1.621 177.849 176.600 -0.620 0.000 1.057 22 E CA 0.548 56.746 56.400 -0.337 0.000 0.866 22 E CB 0.017 29.490 29.700 -0.379 0.000 0.916 22 E HN 0.802 nan 8.360 nan 0.000 0.500 23 G N 1.044 109.583 108.800 -0.435 0.000 2.141 23 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.231 23 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.231 23 G C -0.132 174.515 174.900 -0.422 0.000 0.984 23 G CA -0.115 44.750 45.100 -0.393 0.000 0.660 23 G HN 0.284 nan 8.290 nan 0.000 0.525 24 Y N -0.629 119.557 120.300 -0.191 0.000 2.419 24 Y HA 0.587 5.136 4.550 -0.002 0.000 0.328 24 Y C 0.993 176.741 175.900 -0.253 0.000 1.162 24 Y CA -1.440 56.497 58.100 -0.270 0.000 1.174 24 Y CB 0.918 39.288 38.460 -0.151 0.000 1.228 24 Y HN 0.153 nan 8.280 nan 0.000 0.473 25 Y N 1.666 122.026 120.300 0.101 0.000 2.632 25 Y HA 0.132 4.681 4.550 -0.002 0.000 0.329 25 Y C 0.438 176.261 175.900 -0.128 0.000 1.174 25 Y CA 0.304 58.385 58.100 -0.032 0.000 1.469 25 Y CB 0.449 38.905 38.460 -0.006 0.000 1.242 25 Y HN 0.546 nan 8.280 nan 0.000 0.540 26 T N 4.570 119.059 114.554 -0.109 0.000 2.816 26 T HA 0.646 4.995 4.350 -0.002 0.000 0.299 26 T C -1.247 173.213 174.700 -0.399 0.000 1.230 26 T CA -0.725 61.187 62.100 -0.314 0.000 1.007 26 T CB 2.169 70.683 68.868 -0.591 0.000 1.289 26 T HN 0.564 nan 8.240 nan 0.000 0.508 27 I N -0.821 119.669 120.570 -0.133 0.000 3.263 27 I HA 0.584 4.753 4.170 -0.002 0.000 0.314 27 I C 0.597 176.886 176.117 0.287 0.000 1.269 27 I CA 0.333 61.713 61.300 0.133 0.000 0.942 27 I CB 1.532 39.609 38.000 0.128 0.000 1.305 27 I HN 0.925 nan 8.210 nan 0.000 0.474 28 G N 3.328 112.305 108.800 0.294 0.000 2.556 28 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.283 28 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.283 28 G C -0.231 174.789 174.900 0.201 0.000 1.177 28 G CA 0.449 45.670 45.100 0.201 0.000 0.978 28 G HN 0.721 nan 8.290 nan 0.000 0.554 29 I N 2.532 123.178 120.570 0.126 0.000 2.448 29 I HA 0.507 4.676 4.170 -0.002 0.000 0.284 29 I C 1.320 177.571 176.117 0.224 0.000 1.135 29 I CA 0.962 62.253 61.300 -0.014 0.000 1.207 29 I CB 0.489 38.139 38.000 -0.583 0.000 1.548 29 I HN 1.837 nan 8.210 nan 0.000 0.543 30 G N 2.554 111.548 108.800 0.324 0.000 2.198 30 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.260 30 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.260 30 G C 0.217 175.244 174.900 0.212 0.000 1.025 30 G CA 0.049 45.358 45.100 0.348 0.000 0.769 30 G HN 0.712 nan 8.290 nan 0.000 0.507 31 H N -0.307 118.836 119.070 0.121 0.000 2.934 31 H HA 0.508 5.063 4.556 -0.002 0.000 0.273 31 H C 0.717 176.023 175.328 -0.036 0.000 1.121 31 H CA -0.763 55.307 56.048 0.036 0.000 1.451 31 H CB 0.414 30.229 29.762 0.088 0.000 1.469 31 H HN 0.364 nan 8.280 nan 0.000 0.476 32 L N 5.688 126.608 121.223 -0.505 0.000 2.455 32 L HA 0.051 4.391 4.340 -0.002 0.000 0.272 32 L C -0.137 176.550 176.870 -0.305 0.000 1.174 32 L CA 0.510 55.150 54.840 -0.332 0.000 0.869 32 L CB 0.255 42.141 42.059 -0.287 0.000 1.130 32 L HN 0.879 nan 8.230 nan 0.000 0.474 33 L N 3.020 124.187 121.223 -0.094 0.000 2.269 33 L HA 0.253 4.592 4.340 -0.002 0.000 0.200 33 L C 0.784 177.637 176.870 -0.029 0.000 1.069 33 L CA 0.763 55.599 54.840 -0.006 0.000 0.804 33 L CB 0.097 42.197 42.059 0.069 0.000 0.987 33 L HN 0.815 nan 8.230 nan 0.000 0.468 34 T N -2.212 112.329 114.554 -0.022 0.000 2.827 34 T HA 0.186 4.535 4.350 -0.002 0.000 0.328 34 T C -0.307 174.315 174.700 -0.130 0.000 1.598 34 T CA -0.634 61.432 62.100 -0.058 0.000 1.043 34 T CB 1.553 70.438 68.868 0.029 0.000 1.447 34 T HN -0.045 nan 8.240 nan 0.000 0.491 35 K N 0.817 121.070 120.400 -0.246 0.000 2.323 35 K HA 0.174 4.493 4.320 -0.002 0.000 0.197 35 K C 1.142 177.706 176.600 -0.059 0.000 1.043 35 K CA 0.128 56.161 56.287 -0.423 0.000 0.997 35 K CB 0.160 32.299 32.500 -0.602 0.000 0.807 35 K HN 0.560 nan 8.250 nan 0.000 0.497 36 S N 2.193 117.891 115.700 -0.004 0.000 2.566 36 S HA 0.033 4.502 4.470 -0.002 0.000 0.280 36 S C -1.633 173.035 174.600 0.113 0.000 1.343 36 S CA -1.054 57.182 58.200 0.062 0.000 1.036 36 S CB 0.655 63.892 63.200 0.061 0.000 0.866 36 S HN 0.006 nan 8.310 nan 0.000 0.526 37 P HA 0.142 nan 4.420 nan 0.000 0.255 37 P C 0.036 177.486 177.300 0.249 0.000 1.248 37 P CA -0.040 63.116 63.100 0.094 0.000 0.807 37 P CB 0.014 31.743 31.700 0.048 0.000 1.150 38 S N 0.944 116.778 115.700 0.223 0.000 2.423 38 S HA 0.137 4.606 4.470 -0.002 0.000 0.302 38 S C 1.200 175.910 174.600 0.184 0.000 1.143 38 S CA -0.637 57.672 58.200 0.181 0.000 1.080 38 S CB -0.440 62.814 63.200 0.090 0.000 1.081 38 S HN -0.087 nan 8.310 nan 0.000 0.522 39 L N 6.221 127.506 121.223 0.104 0.000 2.129 39 L HA -0.108 4.232 4.340 -0.002 0.000 0.212 39 L C 1.938 178.689 176.870 -0.197 0.000 1.087 39 L CA 1.898 56.551 54.840 -0.310 0.000 0.757 39 L CB -0.624 41.266 42.059 -0.281 0.000 0.896 39 L HN 0.648 nan 8.230 nan 0.000 0.434 40 N N -0.078 118.581 118.700 -0.069 0.000 2.223 40 N HA -0.127 4.612 4.740 -0.002 0.000 0.185 40 N C 1.805 177.292 175.510 -0.038 0.000 1.016 40 N CA 1.364 54.383 53.050 -0.052 0.000 0.863 40 N CB -0.205 38.270 38.487 -0.021 0.000 0.983 40 N HN 0.558 nan 8.380 nan 0.000 0.429 41 A N 1.151 123.965 122.820 -0.009 0.000 1.933 41 A HA 0.003 4.322 4.320 -0.002 0.000 0.218 41 A C 2.383 179.965 177.584 -0.003 0.000 1.175 41 A CA 1.797 53.840 52.037 0.010 0.000 0.628 41 A CB -0.622 18.408 19.000 0.051 0.000 0.814 41 A HN 0.317 nan 8.150 nan 0.000 0.444 42 A N -0.425 122.373 122.820 -0.036 0.000 1.930 42 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 42 A C 2.089 179.627 177.584 -0.077 0.000 1.175 42 A CA 1.792 53.791 52.037 -0.064 0.000 0.627 42 A CB -0.352 18.487 19.000 -0.268 0.000 0.815 42 A HN 0.512 nan 8.150 nan 0.000 0.443 43 K N -0.340 120.000 120.400 -0.100 0.000 2.217 43 K HA -0.064 4.255 4.320 -0.002 0.000 0.202 43 K C 2.356 178.936 176.600 -0.033 0.000 1.051 43 K CA 1.139 57.385 56.287 -0.069 0.000 0.952 43 K CB -0.098 32.360 32.500 -0.071 0.000 0.736 43 K HN 0.480 nan 8.250 nan 0.000 0.453 44 S N 0.778 116.462 115.700 -0.026 0.000 2.383 44 S HA -0.127 4.343 4.470 -0.002 0.000 0.227 44 S C 1.759 176.359 174.600 -0.001 0.000 1.026 44 S CA 1.054 59.247 58.200 -0.011 0.000 0.981 44 S CB -0.055 63.141 63.200 -0.007 0.000 0.818 44 S HN 0.169 nan 8.310 nan 0.000 0.472 45 E N 1.127 121.330 120.200 0.004 0.000 2.047 45 E HA -0.079 4.270 4.350 -0.002 0.000 0.191 45 E C 2.076 178.693 176.600 0.029 0.000 0.987 45 E CA 0.916 57.329 56.400 0.021 0.000 0.799 45 E CB -0.854 28.864 29.700 0.031 0.000 0.752 45 E HN 0.482 nan 8.360 nan 0.000 0.449 46 L N 2.143 123.378 121.223 0.020 0.000 1.978 46 L HA -0.244 4.095 4.340 -0.002 0.000 0.218 46 L C 1.598 178.470 176.870 0.005 0.000 1.075 46 L CA 2.145 56.995 54.840 0.017 0.000 0.767 46 L CB -0.725 41.336 42.059 0.004 0.000 0.890 46 L HN -0.005 nan 8.230 nan 0.000 0.434 47 D N -0.497 119.902 120.400 -0.001 0.000 2.123 47 D HA -0.259 4.381 4.640 -0.002 0.000 0.196 47 D C 2.130 178.429 176.300 -0.001 0.000 0.992 47 D CA 1.690 55.688 54.000 -0.003 0.000 0.833 47 D CB -0.179 40.618 40.800 -0.005 0.000 0.954 47 D HN 0.479 nan 8.370 nan 0.000 0.455 48 K N 0.778 121.180 120.400 0.004 0.000 2.057 48 K HA -0.093 4.226 4.320 -0.002 0.000 0.207 48 K C 1.950 178.555 176.600 0.007 0.000 1.049 48 K CA 1.507 57.798 56.287 0.007 0.000 0.931 48 K CB -0.049 32.458 32.500 0.011 0.000 0.714 48 K HN 0.044 nan 8.250 nan 0.000 0.440 49 A N 0.609 123.435 122.820 0.009 0.000 1.970 49 A HA 0.021 4.340 4.320 -0.002 0.000 0.216 49 A C 1.922 179.493 177.584 -0.022 0.000 1.170 49 A CA 0.798 52.835 52.037 -0.001 0.000 0.645 49 A CB -0.165 18.833 19.000 -0.003 0.000 0.816 49 A HN 0.311 nan 8.150 nan 0.000 0.447 50 I N -1.103 119.455 120.570 -0.019 0.000 3.228 50 I HA 0.108 4.277 4.170 -0.002 0.000 0.279 50 I C 1.556 177.666 176.117 -0.011 0.000 1.221 50 I CA 1.354 62.641 61.300 -0.021 0.000 1.458 50 I CB -1.300 36.689 38.000 -0.018 0.000 1.105 50 I HN 0.479 nan 8.210 nan 0.000 0.445 51 G N 3.370 112.166 108.800 -0.007 0.000 2.291 51 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.271 51 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.271 51 G C 0.241 175.139 174.900 -0.004 0.000 1.099 51 G CA 0.481 45.579 45.100 -0.004 0.000 0.919 51 G HN 0.675 nan 8.290 nan 0.000 0.496 52 R N -1.840 118.658 120.500 -0.004 0.000 3.112 52 R HA 0.242 4.581 4.340 -0.002 0.000 0.271 52 R C -1.513 174.784 176.300 -0.004 0.000 1.008 52 R CA -0.841 55.257 56.100 -0.004 0.000 0.903 52 R CB -0.212 30.086 30.300 -0.004 0.000 1.267 52 R HN 0.025 nan 8.270 nan 0.000 0.514 53 N N 1.480 120.177 118.700 -0.004 0.000 2.400 53 N HA 0.146 4.885 4.740 -0.002 0.000 0.267 53 N C 0.092 175.599 175.510 -0.005 0.000 1.208 53 N CA -0.160 52.887 53.050 -0.005 0.000 0.951 53 N CB 0.520 39.004 38.487 -0.005 0.000 1.227 53 N HN 0.517 nan 8.380 nan 0.000 0.488 54 C N 0.992 120.288 119.300 -0.006 0.000 2.551 54 C HA 0.189 4.648 4.460 -0.002 0.000 0.277 54 C C 1.103 176.089 174.990 -0.006 0.000 1.349 54 C CA -0.389 58.626 59.018 -0.005 0.000 1.750 54 C CB -1.370 26.368 27.740 -0.003 0.000 2.058 54 C HN 0.903 nan 8.230 nan 0.000 0.518 55 N N 0.005 118.698 118.700 -0.011 0.000 2.738 55 N HA -0.122 4.617 4.740 -0.002 0.000 0.249 55 N C 0.763 176.264 175.510 -0.015 0.000 1.047 55 N CA 1.306 54.348 53.050 -0.014 0.000 0.707 55 N CB -1.280 37.202 38.487 -0.009 0.000 0.937 55 N HN 0.876 nan 8.380 nan 0.000 0.545 56 G N -2.541 106.246 108.800 -0.021 0.000 2.196 56 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.268 56 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.268 56 G C 0.079 174.983 174.900 0.006 0.000 0.975 56 G CA 0.676 45.764 45.100 -0.019 0.000 0.648 56 G HN 0.876 nan 8.290 nan 0.000 0.538 57 V N 1.587 121.506 119.914 0.008 0.000 2.823 57 V HA 0.823 4.942 4.120 -0.002 0.000 0.312 57 V C 0.472 176.576 176.094 0.018 0.000 1.072 57 V CA -0.366 61.946 62.300 0.019 0.000 0.937 57 V CB 2.022 33.855 31.823 0.015 0.000 1.013 57 V HN 0.712 nan 8.190 nan 0.000 0.430 58 I N 0.229 120.815 120.570 0.025 0.000 3.239 58 I HA 0.835 5.004 4.170 -0.002 0.000 0.314 58 I C 0.155 176.283 176.117 0.018 0.000 1.126 58 I CA -0.650 60.662 61.300 0.019 0.000 0.973 58 I CB 2.410 40.422 38.000 0.021 0.000 1.252 58 I HN 0.669 nan 8.210 nan 0.000 0.463 59 T N -1.082 113.480 114.554 0.013 0.000 2.824 59 T HA 0.286 4.635 4.350 -0.002 0.000 0.277 59 T C 0.763 175.473 174.700 0.016 0.000 0.975 59 T CA -0.321 61.786 62.100 0.012 0.000 0.966 59 T CB 1.562 70.434 68.868 0.007 0.000 1.054 59 T HN 0.900 nan 8.240 nan 0.000 0.533 60 K N 0.002 120.409 120.400 0.013 0.000 2.103 60 K HA -0.110 4.209 4.320 -0.002 0.000 0.204 60 K C 1.573 178.185 176.600 0.020 0.000 1.052 60 K CA 1.710 58.005 56.287 0.015 0.000 0.945 60 K CB -0.401 32.103 32.500 0.008 0.000 0.722 60 K HN 0.701 nan 8.250 nan 0.000 0.443 61 D N 0.461 120.869 120.400 0.013 0.000 2.144 61 D HA -0.123 4.516 4.640 -0.002 0.000 0.200 61 D C 1.653 177.964 176.300 0.019 0.000 0.978 61 D CA 1.184 55.191 54.000 0.013 0.000 0.833 61 D CB 0.198 41.000 40.800 0.003 0.000 0.961 61 D HN 0.307 nan 8.370 nan 0.000 0.470 62 E N 0.440 120.649 120.200 0.015 0.000 2.031 62 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 62 E C 2.217 178.831 176.600 0.024 0.000 0.994 62 E CA 0.907 57.313 56.400 0.011 0.000 0.800 62 E CB -0.129 29.574 29.700 0.005 0.000 0.752 62 E HN 0.235 nan 8.360 nan 0.000 0.447 63 A N 1.532 124.373 122.820 0.036 0.000 1.892 63 A HA -0.275 4.044 4.320 -0.002 0.000 0.218 63 A C 1.924 179.575 177.584 0.111 0.000 1.188 63 A CA 1.826 53.899 52.037 0.060 0.000 0.631 63 A CB -0.560 18.471 19.000 0.053 0.000 0.822 63 A HN 0.185 nan 8.150 nan 0.000 0.447 64 E N -0.876 119.388 120.200 0.106 0.000 2.268 64 E HA -0.154 4.195 4.350 -0.002 0.000 0.195 64 E C 1.981 178.676 176.600 0.160 0.000 0.995 64 E CA 1.164 57.670 56.400 0.176 0.000 0.836 64 E CB -0.044 29.720 29.700 0.107 0.000 0.763 64 E HN 0.677 nan 8.360 nan 0.000 0.491 65 K N 0.895 121.348 120.400 0.088 0.000 2.057 65 K HA -0.093 4.226 4.320 -0.002 0.000 0.206 65 K C 1.911 178.564 176.600 0.088 0.000 1.050 65 K CA 0.790 57.113 56.287 0.060 0.000 0.935 65 K CB 0.012 32.525 32.500 0.022 0.000 0.715 65 K HN 0.056 nan 8.250 nan 0.000 0.439 66 L N 0.210 121.479 121.223 0.076 0.000 2.079 66 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 66 L C 2.327 179.355 176.870 0.263 0.000 1.081 66 L CA 0.945 55.810 54.840 0.043 0.000 0.752 66 L CB -0.494 41.481 42.059 -0.139 0.000 0.896 66 L HN 0.232 nan 8.230 nan 0.000 0.433 67 F N 1.412 121.452 119.950 0.149 0.000 2.102 67 F HA -0.221 4.305 4.527 -0.001 0.000 0.298 67 F C 2.459 178.464 175.800 0.341 0.000 1.105 67 F CA 1.490 59.656 58.000 0.277 0.000 1.239 67 F CB -0.520 38.627 39.000 0.245 0.000 0.991 67 F HN 0.115 nan 8.300 nan 0.000 0.474 68 N N 0.460 119.275 118.700 0.192 0.000 2.069 68 N HA -0.206 4.533 4.740 -0.002 0.000 0.191 68 N C 1.915 177.504 175.510 0.133 0.000 1.031 68 N CA 1.668 54.782 53.050 0.107 0.000 0.852 68 N CB -0.627 37.870 38.487 0.016 0.000 1.018 68 N HN 0.507 nan 8.380 nan 0.000 0.423 69 Q N 0.247 120.125 119.800 0.130 0.000 2.124 69 Q HA -0.119 4.220 4.340 -0.002 0.000 0.202 69 Q C 1.048 177.136 176.000 0.147 0.000 0.977 69 Q CA 1.122 56.993 55.803 0.114 0.000 0.850 69 Q CB 0.026 28.820 28.738 0.094 0.000 0.901 69 Q HN 0.332 nan 8.270 nan 0.000 0.429 70 D N -0.396 120.146 120.400 0.237 0.000 2.149 70 D HA -0.095 4.544 4.640 -0.002 0.000 0.201 70 D C 1.937 178.405 176.300 0.281 0.000 0.972 70 D CA 0.667 54.838 54.000 0.285 0.000 0.835 70 D CB -0.074 41.003 40.800 0.462 0.000 0.966 70 D HN 0.018 nan 8.370 nan 0.000 0.476 71 V N 1.082 121.117 119.914 0.202 0.000 2.295 71 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 71 V C 2.097 178.197 176.094 0.010 0.000 1.049 71 V CA 1.797 64.097 62.300 -0.001 0.000 1.024 71 V CB -0.415 31.140 31.823 -0.447 0.000 0.648 71 V HN 0.083 nan 8.190 nan 0.000 0.447 72 D N 0.101 120.528 120.400 0.044 0.000 2.106 72 D HA -0.190 4.449 4.640 -0.002 0.000 0.191 72 D C 2.162 178.474 176.300 0.020 0.000 0.997 72 D CA 1.798 55.817 54.000 0.033 0.000 0.834 72 D CB -0.254 40.577 40.800 0.052 0.000 0.956 72 D HN 0.384 nan 8.370 nan 0.000 0.448 73 A N 0.430 123.274 122.820 0.040 0.000 1.908 73 A HA -0.049 4.271 4.320 -0.002 0.000 0.218 73 A C 2.345 179.927 177.584 -0.003 0.000 1.181 73 A CA 2.558 54.606 52.037 0.018 0.000 0.627 73 A CB -1.069 17.947 19.000 0.027 0.000 0.818 73 A HN 0.310 nan 8.150 nan 0.000 0.445 74 A N -0.364 122.468 122.820 0.020 0.000 1.865 74 A HA -0.062 4.257 4.320 -0.002 0.000 0.217 74 A C 2.235 179.785 177.584 -0.055 0.000 1.191 74 A CA 2.111 54.151 52.037 0.006 0.000 0.623 74 A CB -1.190 17.867 19.000 0.096 0.000 0.826 74 A HN 0.561 nan 8.150 nan 0.000 0.444 75 V N 0.176 120.047 119.914 -0.072 0.000 2.332 75 V HA -0.281 3.838 4.120 -0.002 0.000 0.248 75 V C 2.598 178.591 176.094 -0.169 0.000 1.055 75 V CA 2.130 64.333 62.300 -0.162 0.000 1.038 75 V CB -0.986 30.761 31.823 -0.127 0.000 0.651 75 V HN 0.468 nan 8.190 nan 0.000 0.450 76 R N 0.423 120.868 120.500 -0.092 0.000 2.105 76 R HA -0.136 4.203 4.340 -0.002 0.000 0.239 76 R C 2.475 178.728 176.300 -0.078 0.000 1.135 76 R CA 1.613 57.670 56.100 -0.071 0.000 0.967 76 R CB -0.904 29.375 30.300 -0.035 0.000 0.861 76 R HN 0.621 nan 8.270 nan 0.000 0.442 77 G N 0.841 109.596 108.800 -0.075 0.000 2.408 77 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.217 77 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.217 77 G C 1.519 176.363 174.900 -0.092 0.000 1.150 77 G CA 0.262 45.321 45.100 -0.068 0.000 0.776 77 G HN 0.184 nan 8.290 nan 0.000 0.542 78 I N 0.330 120.812 120.570 -0.147 0.000 2.226 78 I HA -0.117 4.052 4.170 -0.002 0.000 0.245 78 I C 2.601 178.612 176.117 -0.176 0.000 1.100 78 I CA 0.730 61.914 61.300 -0.193 0.000 1.374 78 I CB -0.093 37.674 38.000 -0.389 0.000 1.057 78 I HN 0.120 nan 8.210 nan 0.000 0.413 79 L N -0.044 121.062 121.223 -0.195 0.000 2.265 79 L HA -0.156 4.183 4.340 -0.002 0.000 0.215 79 L C 2.403 179.237 176.870 -0.059 0.000 1.117 79 L CA 1.129 55.895 54.840 -0.123 0.000 0.782 79 L CB -0.448 41.550 42.059 -0.102 0.000 0.914 79 L HN 0.169 nan 8.230 nan 0.000 0.441 80 R N -0.746 119.720 120.500 -0.057 0.000 2.276 80 R HA 0.040 4.379 4.340 -0.002 0.000 0.196 80 R C 0.700 176.984 176.300 -0.025 0.000 0.961 80 R CA -0.142 55.939 56.100 -0.033 0.000 1.024 80 R CB -0.061 30.221 30.300 -0.030 0.000 0.940 80 R HN 0.215 nan 8.270 nan 0.000 0.480 81 N N 0.868 119.549 118.700 -0.031 0.000 2.458 81 N HA 0.065 4.804 4.740 -0.002 0.000 0.270 81 N C 0.497 176.004 175.510 -0.006 0.000 1.102 81 N CA 0.117 53.156 53.050 -0.018 0.000 0.967 81 N CB 1.670 40.144 38.487 -0.022 0.000 1.078 81 N HN 0.032 nan 8.380 nan 0.000 0.471 82 A N 4.599 127.419 122.820 -0.000 0.000 1.933 82 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 82 A C 2.021 179.613 177.584 0.013 0.000 1.175 82 A CA 1.417 53.458 52.037 0.006 0.000 0.628 82 A CB -0.169 18.834 19.000 0.005 0.000 0.814 82 A HN 0.717 nan 8.150 nan 0.000 0.444 83 K N -0.305 120.102 120.400 0.012 0.000 2.103 83 K HA 0.121 4.440 4.320 -0.002 0.000 0.204 83 K C 1.809 178.426 176.600 0.028 0.000 1.052 83 K CA 0.889 57.186 56.287 0.018 0.000 0.945 83 K CB -0.285 32.224 32.500 0.015 0.000 0.722 83 K HN 0.509 nan 8.250 nan 0.000 0.443 84 L N 0.380 121.618 121.223 0.026 0.000 2.044 84 L HA -0.133 4.206 4.340 -0.002 0.000 0.205 84 L C 2.431 179.349 176.870 0.081 0.000 1.075 84 L CA 1.155 56.020 54.840 0.042 0.000 0.747 84 L CB -0.564 41.499 42.059 0.007 0.000 0.903 84 L HN 0.162 nan 8.230 nan 0.000 0.435 85 K N 0.291 120.723 120.400 0.053 0.000 2.052 85 K HA -0.212 4.107 4.320 -0.002 0.000 0.215 85 K C -0.269 176.409 176.600 0.131 0.000 1.053 85 K CA 2.238 58.575 56.287 0.082 0.000 0.934 85 K CB -1.068 31.456 32.500 0.040 0.000 0.717 85 K HN 0.247 nan 8.250 nan 0.000 0.450 86 P HA -0.097 nan 4.420 nan 0.000 0.216 86 P C 1.669 179.020 177.300 0.084 0.000 1.153 86 P CA 1.107 64.251 63.100 0.073 0.000 0.848 86 P CB -0.083 31.643 31.700 0.044 0.000 0.787 87 V N -0.766 119.204 119.914 0.094 0.000 2.307 87 V HA -0.252 3.867 4.120 -0.002 0.000 0.245 87 V C 2.627 178.798 176.094 0.127 0.000 1.045 87 V CA 1.754 64.110 62.300 0.092 0.000 1.024 87 V CB -1.655 30.217 31.823 0.082 0.000 0.651 87 V HN -0.034 nan 8.190 nan 0.000 0.449 88 Y N 1.750 122.078 120.300 0.046 0.000 2.114 88 Y HA -0.282 4.266 4.550 -0.003 0.000 0.282 88 Y C 2.268 178.198 175.900 0.049 0.000 1.165 88 Y CA 2.176 60.308 58.100 0.054 0.000 1.148 88 Y CB -0.327 38.155 38.460 0.037 0.000 0.972 88 Y HN 0.315 nan 8.280 nan 0.000 0.504 89 D N -0.776 119.700 120.400 0.127 0.000 2.350 89 D HA -0.110 4.530 4.640 -0.002 0.000 0.216 89 D C 2.132 178.419 176.300 -0.022 0.000 0.968 89 D CA 1.274 55.289 54.000 0.026 0.000 0.894 89 D CB -0.341 40.512 40.800 0.088 0.000 0.909 89 D HN 0.495 nan 8.370 nan 0.000 0.520 90 S N -0.670 115.031 115.700 0.002 0.000 2.593 90 S HA 0.082 4.551 4.470 -0.002 0.000 0.217 90 S C 0.842 175.456 174.600 0.023 0.000 0.966 90 S CA -0.248 57.962 58.200 0.016 0.000 0.914 90 S CB -0.117 63.104 63.200 0.035 0.000 0.776 90 S HN 0.063 nan 8.310 nan 0.000 0.523 91 L N 2.619 123.818 121.223 -0.040 0.000 2.387 91 L HA 0.456 4.796 4.340 -0.002 0.000 0.266 91 L C 0.505 177.320 176.870 -0.092 0.000 1.059 91 L CA -1.108 53.719 54.840 -0.021 0.000 0.801 91 L CB 0.550 42.564 42.059 -0.074 0.000 1.223 91 L HN 0.263 nan 8.230 nan 0.000 0.456 92 D N 0.857 121.210 120.400 -0.078 0.000 2.398 92 D HA 0.088 4.727 4.640 -0.002 0.000 0.247 92 D C 0.826 177.028 176.300 -0.163 0.000 1.227 92 D CA -0.102 53.833 54.000 -0.109 0.000 0.980 92 D CB 1.331 42.059 40.800 -0.119 0.000 1.106 92 D HN 0.576 nan 8.370 nan 0.000 0.493 93 A N 0.598 123.340 122.820 -0.129 0.000 1.940 93 A HA -0.120 4.199 4.320 -0.002 0.000 0.219 93 A C 2.341 179.829 177.584 -0.160 0.000 1.176 93 A CA 1.623 53.592 52.037 -0.113 0.000 0.631 93 A CB -0.842 18.134 19.000 -0.039 0.000 0.814 93 A HN 0.437 nan 8.150 nan 0.000 0.446 94 V N -0.149 119.609 119.914 -0.260 0.000 2.323 94 V HA -0.217 3.902 4.120 -0.002 0.000 0.244 94 V C 2.531 178.320 176.094 -0.508 0.000 1.041 94 V CA 1.965 63.966 62.300 -0.499 0.000 1.025 94 V CB -0.832 30.571 31.823 -0.700 0.000 0.656 94 V HN 0.512 nan 8.190 nan 0.000 0.451 95 R N -0.102 120.157 120.500 -0.402 0.000 2.127 95 R HA -0.151 4.188 4.340 -0.002 0.000 0.238 95 R C 2.506 178.662 176.300 -0.240 0.000 1.134 95 R CA 1.320 57.224 56.100 -0.328 0.000 0.975 95 R CB -0.378 29.809 30.300 -0.189 0.000 0.865 95 R HN 0.484 nan 8.270 nan 0.000 0.447 96 R N -0.073 120.290 120.500 -0.228 0.000 2.105 96 R HA -0.141 4.198 4.340 -0.002 0.000 0.239 96 R C 2.421 178.702 176.300 -0.032 0.000 1.135 96 R CA 1.586 57.575 56.100 -0.184 0.000 0.967 96 R CB -0.414 29.698 30.300 -0.314 0.000 0.861 96 R HN 0.275 nan 8.270 nan 0.000 0.442 97 C N -0.118 119.105 119.300 -0.128 0.000 2.429 97 C HA -0.098 4.361 4.460 -0.002 0.000 0.277 97 C C 2.913 177.791 174.990 -0.186 0.000 1.262 97 C CA 0.772 59.732 59.018 -0.096 0.000 1.733 97 C CB -0.976 26.747 27.740 -0.029 0.000 2.010 97 C HN 0.604 nan 8.230 nan 0.000 0.483 98 A N 0.510 123.088 122.820 -0.403 0.000 1.940 98 A HA -0.026 4.293 4.320 -0.002 0.000 0.219 98 A C 2.351 179.704 177.584 -0.386 0.000 1.176 98 A CA 2.238 53.883 52.037 -0.654 0.000 0.631 98 A CB -0.855 17.188 19.000 -1.594 0.000 0.814 98 A HN 0.603 nan 8.150 nan 0.000 0.446 99 A N -0.105 122.668 122.820 -0.080 0.000 1.902 99 A HA -0.059 4.260 4.320 -0.002 0.000 0.217 99 A C 2.104 179.758 177.584 0.116 0.000 1.181 99 A CA 1.489 53.664 52.037 0.231 0.000 0.623 99 A CB -0.602 18.634 19.000 0.394 0.000 0.818 99 A HN 0.510 nan 8.150 nan 0.000 0.443 100 I N -0.103 120.518 120.570 0.085 0.000 2.179 100 I HA -0.279 3.890 4.170 -0.002 0.000 0.242 100 I C 2.496 178.645 176.117 0.053 0.000 1.088 100 I CA 1.346 62.674 61.300 0.046 0.000 1.357 100 I CB -0.544 37.461 38.000 0.007 0.000 1.051 100 I HN 0.378 nan 8.210 nan 0.000 0.409 101 N N 0.938 119.642 118.700 0.007 0.000 2.037 101 N HA -0.277 4.462 4.740 -0.002 0.000 0.196 101 N C 1.926 177.513 175.510 0.128 0.000 1.034 101 N CA 1.939 55.022 53.050 0.056 0.000 0.861 101 N CB -0.201 38.314 38.487 0.046 0.000 1.039 101 N HN 0.439 nan 8.380 nan 0.000 0.427 102 Q N -0.125 119.702 119.800 0.045 0.000 2.061 102 Q HA -0.102 4.237 4.340 -0.002 0.000 0.204 102 Q C 2.160 178.123 176.000 -0.061 0.000 0.984 102 Q CA 1.433 57.183 55.803 -0.088 0.000 0.846 102 Q CB 0.035 28.603 28.738 -0.284 0.000 0.902 102 Q HN 0.205 nan 8.270 nan 0.000 0.421 103 V N 0.304 120.214 119.914 -0.007 0.000 2.407 103 V HA -0.246 3.873 4.120 -0.002 0.000 0.248 103 V C 1.844 177.975 176.094 0.063 0.000 1.055 103 V CA 1.699 63.998 62.300 -0.001 0.000 1.049 103 V CB -0.566 31.256 31.823 -0.001 0.000 0.662 103 V HN 0.363 nan 8.190 nan 0.000 0.455 104 F N 0.525 120.467 119.950 -0.014 0.000 2.134 104 F HA -0.245 4.280 4.527 -0.002 0.000 0.299 104 F C 2.582 178.409 175.800 0.046 0.000 1.097 104 F CA 2.371 60.387 58.000 0.027 0.000 1.264 104 F CB -0.109 38.928 39.000 0.062 0.000 1.001 104 F HN 0.117 nan 8.300 nan 0.000 0.479 105 Q N -0.083 119.890 119.800 0.289 0.000 2.137 105 Q HA -0.147 4.192 4.340 -0.002 0.000 0.198 105 Q C 1.895 177.945 176.000 0.084 0.000 0.960 105 Q CA 1.694 57.630 55.803 0.222 0.000 0.847 105 Q CB -0.005 28.907 28.738 0.290 0.000 0.915 105 Q HN 0.631 nan 8.270 nan 0.000 0.448 106 M N -2.818 116.793 119.600 0.020 0.000 2.306 106 M HA 0.371 4.850 4.480 -0.002 0.000 0.292 106 M C 0.375 176.660 176.300 -0.025 0.000 1.018 106 M CA 0.618 55.915 55.300 -0.004 0.000 1.007 106 M CB 1.418 34.006 32.600 -0.021 0.000 1.510 106 M HN 0.059 nan 8.290 nan 0.000 0.537 107 G N 2.369 111.140 108.800 -0.048 0.000 2.716 107 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.686 107 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.686 107 G C -0.138 174.739 174.900 -0.039 0.000 1.337 107 G CA 0.132 45.201 45.100 -0.051 0.000 0.829 107 G HN 0.618 nan 8.290 nan 0.000 0.599 108 E N -0.289 119.888 120.200 -0.037 0.000 2.219 108 E HA -0.172 4.177 4.350 -0.002 0.000 0.198 108 E C 2.590 179.184 176.600 -0.010 0.000 0.998 108 E CA 2.685 59.068 56.400 -0.029 0.000 0.818 108 E CB -0.049 29.632 29.700 -0.031 0.000 0.741 108 E HN 0.800 nan 8.360 nan 0.000 0.477 109 T N -1.906 112.644 114.554 -0.006 0.000 2.613 109 T HA -0.054 4.295 4.350 -0.002 0.000 0.248 109 T C 2.035 176.760 174.700 0.042 0.000 1.107 109 T CA 0.795 62.902 62.100 0.012 0.000 1.238 109 T CB -1.465 67.405 68.868 0.003 0.000 0.899 109 T HN 0.253 nan 8.240 nan 0.000 0.400 110 G N 1.386 110.214 108.800 0.046 0.000 2.728 110 G HA2 -0.282 3.678 3.960 -0.002 0.000 0.224 110 G HA3 -0.282 3.678 3.960 -0.002 0.000 0.224 110 G C 1.654 176.662 174.900 0.179 0.000 1.139 110 G CA 1.828 46.987 45.100 0.099 0.000 0.761 110 G HN 0.522 nan 8.290 nan 0.000 0.621 111 V N 1.134 121.086 119.914 0.064 0.000 2.407 111 V HA 0.084 4.203 4.120 -0.002 0.000 0.245 111 V C 3.211 179.398 176.094 0.155 0.000 1.041 111 V CA 1.543 63.870 62.300 0.044 0.000 1.040 111 V CB -0.941 30.802 31.823 -0.133 0.000 0.671 111 V HN 0.503 nan 8.190 nan 0.000 0.455 112 A N 0.941 123.811 122.820 0.083 0.000 2.204 112 A HA -0.130 4.189 4.320 -0.002 0.000 0.220 112 A C 2.100 179.737 177.584 0.087 0.000 1.165 112 A CA 1.725 53.803 52.037 0.069 0.000 0.671 112 A CB -0.875 18.143 19.000 0.031 0.000 0.792 112 A HN 0.595 nan 8.150 nan 0.000 0.473 113 G N -2.837 106.043 108.800 0.133 0.000 3.042 113 G HA2 0.276 4.235 3.960 -0.002 0.000 0.212 113 G HA3 0.276 4.235 3.960 -0.002 0.000 0.212 113 G C 0.397 175.279 174.900 -0.031 0.000 1.166 113 G CA -0.082 45.046 45.100 0.046 0.000 0.767 113 G HN 0.393 nan 8.290 nan 0.000 0.546 114 F N 1.416 121.344 119.950 -0.036 0.000 2.798 114 F HA 0.227 4.752 4.527 -0.003 0.000 0.291 114 F C 2.106 177.879 175.800 -0.046 0.000 1.174 114 F CA -0.248 57.727 58.000 -0.042 0.000 1.392 114 F CB 0.087 39.041 39.000 -0.076 0.000 0.966 114 F HN -0.052 nan 8.300 nan 0.000 0.509 115 T N -0.262 114.338 114.554 0.077 0.000 2.649 115 T HA -0.274 4.075 4.350 -0.002 0.000 0.268 115 T C 2.018 176.730 174.700 0.019 0.000 1.036 115 T CA 1.951 64.073 62.100 0.036 0.000 1.157 115 T CB -0.134 68.738 68.868 0.006 0.000 0.861 115 T HN 0.304 nan 8.240 nan 0.000 0.445 116 N N 0.900 119.602 118.700 0.004 0.000 2.084 116 N HA -0.043 4.696 4.740 -0.002 0.000 0.190 116 N C 2.218 177.729 175.510 0.001 0.000 1.030 116 N CA 1.248 54.294 53.050 -0.008 0.000 0.849 116 N CB -0.575 37.898 38.487 -0.022 0.000 1.012 116 N HN 0.320 nan 8.380 nan 0.000 0.423 117 S N 1.325 117.046 115.700 0.036 0.000 2.383 117 S HA 0.032 4.501 4.470 -0.002 0.000 0.227 117 S C 2.181 176.766 174.600 -0.026 0.000 1.026 117 S CA 0.522 58.737 58.200 0.026 0.000 0.981 117 S CB -0.252 63.019 63.200 0.117 0.000 0.818 117 S HN 0.233 nan 8.310 nan 0.000 0.472 118 L N 1.415 122.639 121.223 0.000 0.000 2.012 118 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 118 L C 2.711 179.562 176.870 -0.031 0.000 1.073 118 L CA 1.433 56.261 54.840 -0.020 0.000 0.748 118 L CB -0.549 41.518 42.059 0.013 0.000 0.891 118 L HN 0.305 nan 8.230 nan 0.000 0.431 119 R N -0.308 120.177 120.500 -0.025 0.000 2.091 119 R HA -0.186 4.154 4.340 -0.002 0.000 0.238 119 R C 2.220 178.476 176.300 -0.072 0.000 1.136 119 R CA 1.467 57.543 56.100 -0.040 0.000 0.959 119 R CB -0.539 29.741 30.300 -0.035 0.000 0.856 119 R HN 0.345 nan 8.270 nan 0.000 0.437 120 M N 0.772 120.326 119.600 -0.078 0.000 2.159 120 M HA -0.125 4.354 4.480 -0.002 0.000 0.263 120 M C 2.272 178.467 176.300 -0.176 0.000 1.063 120 M CA 1.567 56.796 55.300 -0.118 0.000 1.110 120 M CB -0.227 32.321 32.600 -0.086 0.000 1.374 120 M HN 0.128 nan 8.290 nan 0.000 0.411 121 L N -0.490 120.662 121.223 -0.118 0.000 2.056 121 L HA -0.219 4.120 4.340 -0.002 0.000 0.207 121 L C 2.641 179.429 176.870 -0.135 0.000 1.078 121 L CA 1.278 56.063 54.840 -0.091 0.000 0.749 121 L CB -0.612 41.429 42.059 -0.029 0.000 0.901 121 L HN 0.402 nan 8.230 nan 0.000 0.433 122 Q N 0.027 119.775 119.800 -0.086 0.000 2.170 122 Q HA -0.247 4.092 4.340 -0.002 0.000 0.203 122 Q C 1.893 177.807 176.000 -0.142 0.000 0.976 122 Q CA 1.430 57.191 55.803 -0.069 0.000 0.858 122 Q CB 0.094 28.811 28.738 -0.035 0.000 0.907 122 Q HN 0.582 nan 8.270 nan 0.000 0.433 123 Q N -0.142 119.539 119.800 -0.199 0.000 2.444 123 Q HA -0.001 4.338 4.340 -0.002 0.000 0.206 123 Q C -0.363 175.398 176.000 -0.399 0.000 0.948 123 Q CA 0.243 55.908 55.803 -0.229 0.000 0.946 123 Q CB 0.368 28.990 28.738 -0.193 0.000 1.027 123 Q HN 0.213 nan 8.270 nan 0.000 0.513 124 K N 0.394 120.384 120.400 -0.682 0.000 3.167 124 K HA -0.183 4.136 4.320 -0.002 0.000 0.272 124 K C -0.619 175.151 176.600 -1.384 0.000 1.137 124 K CA 0.504 55.927 56.287 -1.440 0.000 0.800 124 K CB -1.344 30.689 32.500 -0.777 0.000 1.253 124 K HN 0.275 nan 8.250 nan 0.000 0.497 125 R N 0.350 120.328 120.500 -0.869 0.000 3.570 125 R HA 0.094 4.433 4.340 -0.002 0.000 0.233 125 R C 0.770 176.891 176.300 -0.299 0.000 1.492 125 R CA -0.327 55.493 56.100 -0.466 0.000 1.504 125 R CB -0.188 29.957 30.300 -0.259 0.000 1.314 125 R HN 0.279 nan 8.270 nan 0.000 0.687 126 W N 0.711 122.011 121.300 0.000 0.000 2.301 126 W HA -0.239 4.421 4.660 -0.000 0.000 0.325 126 W C 1.285 177.813 176.519 0.015 0.000 1.250 126 W CA 0.652 58.005 57.345 0.013 0.000 1.261 126 W CB -0.124 29.351 29.460 0.025 0.000 1.157 126 W HN 0.331 nan 8.180 nan 0.000 0.473 127 D N -0.100 120.428 120.400 0.214 0.000 2.178 127 D HA -0.127 4.512 4.640 -0.002 0.000 0.202 127 D C 1.766 178.111 176.300 0.074 0.000 0.974 127 D CA 1.392 55.471 54.000 0.130 0.000 0.841 127 D CB -0.479 40.377 40.800 0.094 0.000 0.953 127 D HN 0.322 nan 8.370 nan 0.000 0.478 128 E N 0.523 120.742 120.200 0.031 0.000 2.072 128 E HA -0.044 4.305 4.350 -0.002 0.000 0.190 128 E C 2.118 178.727 176.600 0.015 0.000 0.982 128 E CA 0.916 57.319 56.400 0.005 0.000 0.803 128 E CB -0.053 29.630 29.700 -0.029 0.000 0.755 128 E HN 0.195 nan 8.360 nan 0.000 0.453 129 A N 1.522 124.355 122.820 0.023 0.000 1.940 129 A HA -0.165 4.154 4.320 -0.002 0.000 0.219 129 A C 2.381 180.001 177.584 0.060 0.000 1.176 129 A CA 1.770 53.821 52.037 0.024 0.000 0.631 129 A CB -0.693 18.318 19.000 0.019 0.000 0.814 129 A HN 0.297 nan 8.150 nan 0.000 0.446 130 A N -0.785 122.095 122.820 0.100 0.000 1.898 130 A HA 0.015 4.334 4.320 -0.002 0.000 0.216 130 A C 2.251 179.869 177.584 0.056 0.000 1.181 130 A CA 1.704 53.811 52.037 0.116 0.000 0.620 130 A CB -0.934 18.151 19.000 0.141 0.000 0.819 130 A HN 0.373 nan 8.150 nan 0.000 0.442 131 V N 1.166 121.096 119.914 0.027 0.000 2.343 131 V HA -0.270 3.849 4.120 -0.002 0.000 0.247 131 V C 2.537 178.618 176.094 -0.021 0.000 1.051 131 V CA 2.165 64.454 62.300 -0.017 0.000 1.036 131 V CB -0.880 30.936 31.823 -0.012 0.000 0.654 131 V HN 0.739 nan 8.190 nan 0.000 0.451 132 N N 0.306 119.014 118.700 0.012 0.000 2.036 132 N HA -0.190 4.549 4.740 -0.002 0.000 0.195 132 N C 1.889 177.450 175.510 0.086 0.000 1.037 132 N CA 1.902 54.968 53.050 0.027 0.000 0.855 132 N CB -0.211 38.291 38.487 0.026 0.000 1.033 132 N HN 0.433 nan 8.380 nan 0.000 0.423 133 L N 0.791 122.104 121.223 0.150 0.000 2.127 133 L HA -0.156 4.183 4.340 -0.002 0.000 0.211 133 L C 2.499 179.551 176.870 0.304 0.000 1.089 133 L CA 1.269 56.313 54.840 0.341 0.000 0.757 133 L CB -0.385 41.894 42.059 0.367 0.000 0.899 133 L HN 0.213 nan 8.230 nan 0.000 0.434 134 A N -0.554 122.268 122.820 0.002 0.000 2.119 134 A HA -0.086 4.233 4.320 -0.002 0.000 0.217 134 A C 1.303 178.737 177.584 -0.250 0.000 1.153 134 A CA 0.648 52.454 52.037 -0.386 0.000 0.692 134 A CB -0.217 18.305 19.000 -0.797 0.000 0.799 134 A HN 0.266 nan 8.150 nan 0.000 0.458 135 K N 1.909 122.272 120.400 -0.061 0.000 2.278 135 K HA 0.228 4.547 4.320 -0.002 0.000 0.237 135 K C -0.574 176.055 176.600 0.049 0.000 1.229 135 K CA 0.252 56.529 56.287 -0.017 0.000 1.155 135 K CB -0.235 32.247 32.500 -0.030 0.000 1.590 135 K HN 0.507 nan 8.250 nan 0.000 0.290 136 S N -0.914 114.876 115.700 0.150 0.000 2.570 136 S HA 0.280 4.749 4.470 -0.002 0.000 0.270 136 S C 0.521 175.285 174.600 0.273 0.000 1.149 136 S CA -1.158 57.168 58.200 0.211 0.000 0.837 136 S CB 2.081 65.539 63.200 0.430 0.000 1.124 136 S HN 0.500 nan 8.310 nan 0.000 0.465 137 R N -0.143 120.496 120.500 0.232 0.000 2.092 137 R HA -0.093 4.246 4.340 -0.002 0.000 0.231 137 R C 1.809 178.293 176.300 0.307 0.000 1.119 137 R CA 1.783 58.012 56.100 0.214 0.000 0.970 137 R CB -0.449 29.953 30.300 0.170 0.000 0.864 137 R HN 0.803 nan 8.270 nan 0.000 0.440 138 W N 0.800 122.241 121.300 0.235 0.000 2.317 138 W HA -0.324 4.336 4.660 -0.000 0.000 0.318 138 W C 1.880 178.546 176.519 0.245 0.000 1.227 138 W CA 2.030 59.532 57.345 0.262 0.000 1.269 138 W CB -0.978 28.719 29.460 0.395 0.000 1.155 138 W HN 0.202 nan 8.180 nan 0.000 0.484 139 Y N 1.616 121.910 120.300 -0.009 0.000 2.163 139 Y HA -0.224 4.325 4.550 -0.001 0.000 0.288 139 Y C 2.193 178.000 175.900 -0.155 0.000 1.136 139 Y CA 2.740 60.661 58.100 -0.298 0.000 1.147 139 Y CB -1.063 37.329 38.460 -0.113 0.000 0.987 139 Y HN 0.028 nan 8.280 nan 0.000 0.509 140 N N -0.422 118.321 118.700 0.072 0.000 2.166 140 N HA -0.192 4.547 4.740 -0.002 0.000 0.186 140 N C 1.690 177.157 175.510 -0.072 0.000 1.019 140 N CA 1.514 54.555 53.050 -0.015 0.000 0.856 140 N CB -0.094 38.453 38.487 0.100 0.000 0.993 140 N HN 0.400 nan 8.380 nan 0.000 0.426 141 Q N -0.505 119.283 119.800 -0.020 0.000 2.123 141 Q HA 0.046 4.385 4.340 -0.002 0.000 0.196 141 Q C 0.436 176.389 176.000 -0.078 0.000 0.958 141 Q CA 1.095 56.887 55.803 -0.019 0.000 0.841 141 Q CB 0.035 28.805 28.738 0.054 0.000 0.915 141 Q HN 0.439 nan 8.270 nan 0.000 0.455 142 T N -1.654 112.814 114.554 -0.144 0.000 3.317 142 T HA 0.309 4.658 4.350 -0.002 0.000 0.361 142 T C -2.381 172.118 174.700 -0.336 0.000 1.499 142 T CA -1.673 60.325 62.100 -0.169 0.000 1.529 142 T CB 1.476 70.302 68.868 -0.070 0.000 0.997 142 T HN -0.132 nan 8.240 nan 0.000 0.624 143 P HA -0.101 nan 4.420 nan 0.000 0.215 143 P C 1.327 178.396 177.300 -0.384 0.000 1.153 143 P CA 1.098 63.839 63.100 -0.598 0.000 0.853 143 P CB 0.193 31.553 31.700 -0.566 0.000 0.788 144 N N -0.179 118.376 118.700 -0.242 0.000 2.043 144 N HA -0.163 4.576 4.740 -0.002 0.000 0.193 144 N C 1.965 177.388 175.510 -0.146 0.000 1.037 144 N CA 1.128 54.080 53.050 -0.164 0.000 0.851 144 N CB -0.894 37.522 38.487 -0.117 0.000 1.027 144 N HN 0.138 nan 8.380 nan 0.000 0.422 145 R N 0.693 121.121 120.500 -0.120 0.000 2.070 145 R HA -0.018 4.321 4.340 -0.002 0.000 0.233 145 R C 2.059 178.319 176.300 -0.067 0.000 1.137 145 R CA 1.425 57.498 56.100 -0.046 0.000 0.945 145 R CB -0.316 30.014 30.300 0.049 0.000 0.845 145 R HN 0.215 nan 8.270 nan 0.000 0.430 146 A N 1.263 123.902 122.820 -0.302 0.000 1.948 146 A HA -0.219 4.100 4.320 -0.002 0.000 0.220 146 A C 1.985 179.453 177.584 -0.194 0.000 1.177 146 A CA 1.722 53.391 52.037 -0.614 0.000 0.636 146 A CB -0.382 17.779 19.000 -1.398 0.000 0.815 146 A HN 0.351 nan 8.150 nan 0.000 0.449 147 K N -0.732 119.594 120.400 -0.123 0.000 2.063 147 K HA -0.155 4.164 4.320 -0.002 0.000 0.208 147 K C 2.334 178.953 176.600 0.031 0.000 1.048 147 K CA 1.584 57.878 56.287 0.012 0.000 0.928 147 K CB -0.203 32.284 32.500 -0.023 0.000 0.713 147 K HN 0.434 nan 8.250 nan 0.000 0.442 148 R N 0.347 120.830 120.500 -0.028 0.000 2.081 148 R HA -0.096 4.243 4.340 -0.002 0.000 0.235 148 R C 2.309 178.701 176.300 0.154 0.000 1.131 148 R CA 1.237 57.295 56.100 -0.069 0.000 0.960 148 R CB -0.402 29.663 30.300 -0.391 0.000 0.856 148 R HN 0.024 nan 8.270 nan 0.000 0.436 149 V N 1.309 121.367 119.914 0.240 0.000 2.427 149 V HA -0.211 3.908 4.120 -0.002 0.000 0.248 149 V C 2.218 178.475 176.094 0.271 0.000 1.051 149 V CA 1.591 64.059 62.300 0.280 0.000 1.048 149 V CB -0.327 31.788 31.823 0.488 0.000 0.666 149 V HN 0.275 nan 8.190 nan 0.000 0.456 150 I N -0.159 120.640 120.570 0.381 0.000 2.315 150 I HA -0.195 3.974 4.170 -0.002 0.000 0.248 150 I C 2.462 178.739 176.117 0.266 0.000 1.117 150 I CA 1.592 63.148 61.300 0.428 0.000 1.404 150 I CB -0.507 37.689 38.000 0.326 0.000 1.071 150 I HN 0.283 nan 8.210 nan 0.000 0.419 151 T N -0.093 114.558 114.554 0.160 0.000 2.915 151 T HA -0.131 4.218 4.350 -0.002 0.000 0.269 151 T C 1.878 176.600 174.700 0.036 0.000 1.071 151 T CA 1.712 63.865 62.100 0.088 0.000 1.132 151 T CB -0.199 68.703 68.868 0.056 0.000 0.878 151 T HN 0.360 nan 8.240 nan 0.000 0.479 152 T N 1.338 115.906 114.554 0.024 0.000 2.732 152 T HA 0.056 4.405 4.350 -0.002 0.000 0.261 152 T C 1.571 176.150 174.700 -0.200 0.000 1.040 152 T CA 0.934 62.946 62.100 -0.147 0.000 1.145 152 T CB -0.487 68.274 68.868 -0.178 0.000 0.866 152 T HN 0.377 nan 8.240 nan 0.000 0.427 153 F N 1.094 121.003 119.950 -0.069 0.000 2.216 153 F HA -0.003 4.523 4.527 -0.001 0.000 0.300 153 F C 2.748 178.447 175.800 -0.167 0.000 1.085 153 F CA 0.785 58.724 58.000 -0.102 0.000 1.326 153 F CB -0.105 38.933 39.000 0.064 0.000 1.027 153 F HN -0.036 nan 8.300 nan 0.000 0.497 154 R N 0.193 120.781 120.500 0.146 0.000 2.092 154 R HA -0.139 4.200 4.340 -0.002 0.000 0.231 154 R C 2.156 178.382 176.300 -0.123 0.000 1.119 154 R CA 1.949 58.103 56.100 0.092 0.000 0.970 154 R CB -0.330 30.041 30.300 0.119 0.000 0.864 154 R HN 0.367 nan 8.270 nan 0.000 0.440 155 T N -4.841 109.607 114.554 -0.177 0.000 3.023 155 T HA 0.198 4.548 4.350 -0.002 0.000 0.249 155 T C 1.347 175.834 174.700 -0.355 0.000 1.050 155 T CA 0.608 62.574 62.100 -0.223 0.000 1.088 155 T CB 0.685 69.478 68.868 -0.124 0.000 0.946 155 T HN 0.360 nan 8.240 nan 0.000 0.480 156 G N 1.693 110.234 108.800 -0.431 0.000 2.162 156 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.260 156 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.260 156 G C 0.289 174.948 174.900 -0.401 0.000 0.976 156 G CA 0.837 45.656 45.100 -0.469 0.000 0.655 156 G HN 1.240 nan 8.290 nan 0.000 0.533 157 T N -4.358 109.989 114.554 -0.345 0.000 2.910 157 T HA 0.576 4.925 4.350 -0.002 0.000 0.287 157 T C 0.356 174.846 174.700 -0.349 0.000 1.050 157 T CA -0.458 61.470 62.100 -0.286 0.000 1.011 157 T CB 1.395 70.203 68.868 -0.101 0.000 1.195 157 T HN 0.287 nan 8.240 nan 0.000 0.540 158 W N 0.525 121.821 121.300 -0.006 0.000 3.400 158 W HA 0.238 4.898 4.660 -0.001 0.000 0.347 158 W C 0.849 177.426 176.519 0.097 0.000 1.218 158 W CA -0.583 56.792 57.345 0.049 0.000 1.837 158 W CB -0.066 29.407 29.460 0.022 0.000 1.067 158 W HN 0.739 nan 8.180 nan 0.000 0.701 159 D N 0.911 121.428 120.400 0.196 0.000 2.149 159 D HA -0.263 4.376 4.640 -0.002 0.000 0.194 159 D C 2.184 178.558 176.300 0.122 0.000 1.001 159 D CA 1.972 56.053 54.000 0.135 0.000 0.849 159 D CB -0.712 40.126 40.800 0.064 0.000 0.939 159 D HN 0.240 nan 8.370 nan 0.000 0.449 160 A N -0.470 122.423 122.820 0.121 0.000 2.119 160 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 160 A C 1.416 178.915 177.584 -0.140 0.000 1.153 160 A CA 0.674 52.697 52.037 -0.023 0.000 0.692 160 A CB -0.558 18.397 19.000 -0.075 0.000 0.799 160 A HN 0.252 nan 8.150 nan 0.000 0.458 161 Y N -0.100 120.283 120.300 0.139 0.000 2.457 161 Y HA 0.173 4.723 4.550 -0.002 0.000 0.263 161 Y C 0.800 176.744 175.900 0.074 0.000 1.164 161 Y CA 0.512 58.686 58.100 0.123 0.000 1.274 161 Y CB 0.100 38.674 38.460 0.190 0.000 1.097 161 Y HN 0.504 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.503 120.400 0.171 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.349 56.287 0.103 0.000 0.838 162 K CB 0.000 32.527 32.500 0.045 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543