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 1cuq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMMFQMGETG 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 0.000 175.815 176.300 -0.808 0.000 1.140 1 M CA 0.000 54.811 55.300 -0.815 0.000 0.988 1 M CB 0.000 31.763 32.600 -1.396 0.000 1.302 2 N N 1.786 120.062 118.700 -0.707 0.000 3.106 2 N HA 0.462 5.201 4.740 -0.002 0.000 0.253 2 N C -0.143 175.215 175.510 -0.254 0.000 1.506 2 N CA -0.674 52.176 53.050 -0.332 0.000 0.876 2 N CB 0.285 38.742 38.487 -0.050 0.000 1.452 2 N HN 0.606 nan 8.380 nan 0.000 0.542 3 I N -0.322 120.213 120.570 -0.058 0.000 2.194 3 I HA -0.046 4.123 4.170 -0.002 0.000 0.246 3 I C 1.176 177.158 176.117 -0.226 0.000 1.093 3 I CA 1.524 62.730 61.300 -0.156 0.000 1.355 3 I CB -0.500 37.359 38.000 -0.235 0.000 1.046 3 I HN 0.612 nan 8.210 nan 0.000 0.413 4 F N 0.871 120.747 119.950 -0.124 0.000 2.113 4 F HA -0.141 4.385 4.527 -0.001 0.000 0.297 4 F C 2.487 178.325 175.800 0.062 0.000 1.103 4 F CA 1.739 59.709 58.000 -0.051 0.000 1.248 4 F CB -0.627 38.316 39.000 -0.095 0.000 0.999 4 F HN 0.103 nan 8.300 nan 0.000 0.475 5 E N -0.123 120.145 120.200 0.115 0.000 2.106 5 E HA -0.250 4.099 4.350 -0.002 0.000 0.192 5 E C 2.178 178.730 176.600 -0.079 0.000 0.984 5 E CA 1.231 57.628 56.400 -0.004 0.000 0.806 5 E CB -0.276 29.346 29.700 -0.131 0.000 0.750 5 E HN 0.435 nan 8.360 nan 0.000 0.458 6 M N 0.704 120.182 119.600 -0.204 0.000 2.077 6 M HA -0.162 4.317 4.480 -0.002 0.000 0.261 6 M C 2.092 178.321 176.300 -0.118 0.000 1.070 6 M CA 1.515 56.624 55.300 -0.318 0.000 1.125 6 M CB 0.021 32.370 32.600 -0.420 0.000 1.339 6 M HN 0.128 nan 8.290 nan 0.000 0.409 7 L N -0.170 121.006 121.223 -0.079 0.000 2.201 7 L HA -0.170 4.169 4.340 -0.002 0.000 0.212 7 L C 2.567 179.396 176.870 -0.069 0.000 1.105 7 L CA 0.815 55.603 54.840 -0.086 0.000 0.775 7 L CB -0.546 41.392 42.059 -0.202 0.000 0.913 7 L HN 0.336 nan 8.230 nan 0.000 0.440 8 R N 0.811 121.305 120.500 -0.011 0.000 2.120 8 R HA -0.130 4.210 4.340 -0.002 0.000 0.234 8 R C 1.963 178.239 176.300 -0.039 0.000 1.123 8 R CA 1.572 57.612 56.100 -0.100 0.000 0.975 8 R CB -0.435 29.860 30.300 -0.009 0.000 0.866 8 R HN 0.269 nan 8.270 nan 0.000 0.446 9 I N 0.343 120.928 120.570 0.025 0.000 2.233 9 I HA -0.207 3.962 4.170 -0.002 0.000 0.243 9 I C 1.462 177.629 176.117 0.083 0.000 1.093 9 I CA 1.439 62.781 61.300 0.070 0.000 1.380 9 I CB -0.249 37.853 38.000 0.170 0.000 1.067 9 I HN 0.170 nan 8.210 nan 0.000 0.413 10 D N 0.492 120.969 120.400 0.127 0.000 2.178 10 D HA -0.147 4.492 4.640 -0.002 0.000 0.201 10 D C 1.970 178.321 176.300 0.084 0.000 0.980 10 D CA 1.144 55.222 54.000 0.129 0.000 0.842 10 D CB -0.016 40.893 40.800 0.182 0.000 0.948 10 D HN 0.358 nan 8.370 nan 0.000 0.472 11 E N -0.327 119.900 120.200 0.045 0.000 2.447 11 E HA 0.255 4.604 4.350 -0.002 0.000 0.204 11 E C 1.328 177.938 176.600 0.017 0.000 0.977 11 E CA 0.411 56.853 56.400 0.070 0.000 0.950 11 E CB 1.079 30.832 29.700 0.090 0.000 0.975 11 E HN 0.180 nan 8.360 nan 0.000 0.496 12 G N 1.756 110.534 108.800 -0.035 0.000 2.741 12 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.222 12 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.222 12 G C -0.985 173.865 174.900 -0.083 0.000 1.364 12 G CA -0.153 44.908 45.100 -0.065 0.000 0.866 12 G HN 0.173 nan 8.290 nan 0.000 0.555 13 L N -0.252 120.921 121.223 -0.084 0.000 2.516 13 L HA 0.866 5.205 4.340 -0.002 0.000 0.267 13 L C -0.286 176.549 176.870 -0.057 0.000 0.957 13 L CA -0.622 54.183 54.840 -0.060 0.000 0.860 13 L CB 1.766 43.789 42.059 -0.058 0.000 1.265 13 L HN 0.848 nan 8.230 nan 0.000 0.403 14 R N 5.270 125.770 120.500 0.000 0.000 2.574 14 R HA 0.514 4.853 4.340 -0.002 0.000 0.288 14 R C -0.096 176.280 176.300 0.126 0.000 1.004 14 R CA -0.697 55.412 56.100 0.016 0.000 0.895 14 R CB 1.991 32.212 30.300 -0.131 0.000 1.191 14 R HN 0.712 nan 8.270 nan 0.000 0.444 15 L N 1.161 122.435 121.223 0.085 0.000 2.607 15 L HA 0.221 4.560 4.340 -0.002 0.000 0.228 15 L C 0.320 177.248 176.870 0.096 0.000 1.123 15 L CA 0.252 55.142 54.840 0.082 0.000 0.890 15 L CB -0.000 42.086 42.059 0.046 0.000 1.103 15 L HN 0.262 nan 8.230 nan 0.000 0.468 16 K N 1.062 121.543 120.400 0.134 0.000 2.316 16 K HA 0.421 4.740 4.320 -0.002 0.000 0.251 16 K C -0.423 176.304 176.600 0.212 0.000 0.934 16 K CA -0.770 55.596 56.287 0.132 0.000 0.802 16 K CB 1.300 33.862 32.500 0.102 0.000 1.171 16 K HN -0.127 nan 8.250 nan 0.000 0.426 17 I N 5.353 126.006 120.570 0.139 0.000 2.919 17 I HA -0.098 4.071 4.170 -0.002 0.000 0.303 17 I C 0.003 176.268 176.117 0.247 0.000 1.221 17 I CA 0.769 62.146 61.300 0.129 0.000 1.444 17 I CB -0.162 37.855 38.000 0.027 0.000 1.331 17 I HN 0.634 nan 8.210 nan 0.000 0.572 18 Y N 4.485 124.887 120.300 0.171 0.000 2.677 18 Y HA 0.626 5.175 4.550 -0.002 0.000 0.334 18 Y C -1.175 174.831 175.900 0.175 0.000 1.154 18 Y CA -1.573 56.621 58.100 0.157 0.000 1.070 18 Y CB 0.915 39.430 38.460 0.091 0.000 1.294 18 Y HN 0.252 nan 8.280 nan 0.000 0.475 19 K N 2.213 122.760 120.400 0.245 0.000 2.185 19 K HA 0.217 4.536 4.320 -0.002 0.000 0.269 19 K C -0.896 175.792 176.600 0.147 0.000 0.987 19 K CA -0.802 55.499 56.287 0.023 0.000 0.865 19 K CB 1.216 33.662 32.500 -0.090 0.000 1.090 19 K HN 0.834 nan 8.250 nan 0.000 0.450 20 D N 0.663 121.078 120.400 0.024 0.000 2.376 20 D HA -0.073 4.566 4.640 -0.002 0.000 0.268 20 D C 1.183 177.506 176.300 0.039 0.000 1.252 20 D CA -0.167 53.911 54.000 0.130 0.000 1.041 20 D CB -0.176 40.691 40.800 0.111 0.000 1.109 20 D HN 0.550 nan 8.370 nan 0.000 0.552 21 T N -3.163 111.420 114.554 0.048 0.000 2.929 21 T HA -0.122 4.227 4.350 -0.002 0.000 0.271 21 T C 1.077 175.728 174.700 -0.082 0.000 1.085 21 T CA 0.913 63.013 62.100 -0.000 0.000 1.125 21 T CB -0.268 68.618 68.868 0.030 0.000 0.874 21 T HN 0.423 nan 8.240 nan 0.000 0.494 22 E N 0.888 120.984 120.200 -0.174 0.000 2.479 22 E HA 0.250 4.600 4.350 -0.002 0.000 0.193 22 E C 1.500 177.715 176.600 -0.642 0.000 1.049 22 E CA 0.452 56.617 56.400 -0.392 0.000 0.870 22 E CB 0.201 29.619 29.700 -0.470 0.000 0.944 22 E HN 0.737 nan 8.360 nan 0.000 0.492 23 G N 1.351 109.882 108.800 -0.448 0.000 2.132 23 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.234 23 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.234 23 G C -0.179 174.444 174.900 -0.461 0.000 0.989 23 G CA 0.010 44.871 45.100 -0.398 0.000 0.676 23 G HN 0.273 nan 8.290 nan 0.000 0.522 24 Y N -0.817 119.368 120.300 -0.192 0.000 2.387 24 Y HA 0.598 5.148 4.550 -0.002 0.000 0.330 24 Y C 0.906 176.654 175.900 -0.254 0.000 1.133 24 Y CA -1.453 56.502 58.100 -0.241 0.000 1.152 24 Y CB 0.898 39.283 38.460 -0.125 0.000 1.215 24 Y HN 0.152 nan 8.280 nan 0.000 0.466 25 Y N 1.759 122.110 120.300 0.085 0.000 2.544 25 Y HA 0.169 4.718 4.550 -0.002 0.000 0.330 25 Y C 0.470 176.285 175.900 -0.142 0.000 1.136 25 Y CA 0.337 58.407 58.100 -0.050 0.000 1.417 25 Y CB 0.479 38.927 38.460 -0.019 0.000 1.229 25 Y HN 0.571 nan 8.280 nan 0.000 0.532 26 T N 4.630 119.079 114.554 -0.176 0.000 2.865 26 T HA 0.696 5.045 4.350 -0.002 0.000 0.294 26 T C -1.283 173.144 174.700 -0.456 0.000 1.119 26 T CA -0.743 61.136 62.100 -0.369 0.000 1.007 26 T CB 2.183 70.642 68.868 -0.682 0.000 1.225 26 T HN 0.542 nan 8.240 nan 0.000 0.515 27 I N -0.811 119.662 120.570 -0.162 0.000 3.066 27 I HA 0.563 4.732 4.170 -0.002 0.000 0.307 27 I C 0.454 176.732 176.117 0.269 0.000 1.366 27 I CA 0.383 61.743 61.300 0.099 0.000 0.972 27 I CB 1.556 39.623 38.000 0.111 0.000 1.307 27 I HN 0.935 nan 8.210 nan 0.000 0.470 28 G N 4.156 113.128 108.800 0.286 0.000 2.531 28 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.274 28 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.274 28 G C -0.166 174.848 174.900 0.189 0.000 1.159 28 G CA 0.290 45.506 45.100 0.193 0.000 0.969 28 G HN 0.769 nan 8.290 nan 0.000 0.554 29 I N 2.689 123.329 120.570 0.117 0.000 2.448 29 I HA 0.479 4.648 4.170 -0.002 0.000 0.284 29 I C 1.357 177.608 176.117 0.224 0.000 1.135 29 I CA 0.709 62.004 61.300 -0.008 0.000 1.207 29 I CB 0.260 37.952 38.000 -0.514 0.000 1.548 29 I HN 1.839 nan 8.210 nan 0.000 0.543 30 G N 2.729 111.727 108.800 0.329 0.000 2.221 30 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.265 30 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.265 30 G C 0.121 175.167 174.900 0.243 0.000 1.041 30 G CA 0.025 45.347 45.100 0.369 0.000 0.807 30 G HN 0.749 nan 8.290 nan 0.000 0.502 31 H N -0.357 118.797 119.070 0.140 0.000 2.846 31 H HA 0.528 5.083 4.556 -0.002 0.000 0.278 31 H C 0.688 176.005 175.328 -0.019 0.000 1.117 31 H CA -0.798 55.279 56.048 0.048 0.000 1.406 31 H CB 0.421 30.236 29.762 0.088 0.000 1.445 31 H HN 0.395 nan 8.280 nan 0.000 0.469 32 L N 5.600 126.554 121.223 -0.449 0.000 2.462 32 L HA 0.062 4.401 4.340 -0.002 0.000 0.272 32 L C -0.150 176.531 176.870 -0.315 0.000 1.166 32 L CA 0.453 55.111 54.840 -0.302 0.000 0.880 32 L CB 0.311 42.225 42.059 -0.240 0.000 1.142 32 L HN 0.861 nan 8.230 nan 0.000 0.473 33 L N 3.198 124.357 121.223 -0.107 0.000 2.221 33 L HA 0.262 4.602 4.340 -0.002 0.000 0.202 33 L C 0.813 177.661 176.870 -0.036 0.000 1.074 33 L CA 0.765 55.589 54.840 -0.028 0.000 0.795 33 L CB -0.073 42.020 42.059 0.056 0.000 0.960 33 L HN 0.816 nan 8.230 nan 0.000 0.458 34 T N -1.907 112.635 114.554 -0.021 0.000 2.907 34 T HA 0.180 4.529 4.350 -0.002 0.000 0.344 34 T C -0.413 174.231 174.700 -0.093 0.000 1.675 34 T CA -0.654 61.418 62.100 -0.046 0.000 1.076 34 T CB 1.385 70.269 68.868 0.026 0.000 1.483 34 T HN -0.007 nan 8.240 nan 0.000 0.487 35 K N 1.104 121.364 120.400 -0.234 0.000 2.400 35 K HA 0.203 4.522 4.320 -0.002 0.000 0.194 35 K C 0.979 177.539 176.600 -0.066 0.000 1.033 35 K CA -0.040 55.984 56.287 -0.437 0.000 1.021 35 K CB 0.216 32.292 32.500 -0.708 0.000 0.808 35 K HN 0.441 nan 8.250 nan 0.000 0.505 36 S N 1.894 117.600 115.700 0.010 0.000 2.560 36 S HA 0.045 4.514 4.470 -0.002 0.000 0.284 36 S C -1.661 173.045 174.600 0.176 0.000 1.327 36 S CA -1.305 56.945 58.200 0.084 0.000 1.055 36 S CB 0.629 63.875 63.200 0.078 0.000 0.868 36 S HN 0.017 nan 8.310 nan 0.000 0.506 37 P HA 0.081 nan 4.420 nan 0.000 0.245 37 P C 0.109 177.588 177.300 0.299 0.000 1.206 37 P CA 0.148 63.349 63.100 0.168 0.000 0.781 37 P CB -0.019 31.739 31.700 0.097 0.000 0.994 38 S N 0.468 116.310 115.700 0.237 0.000 2.499 38 S HA 0.167 4.636 4.470 -0.002 0.000 0.275 38 S C 1.039 175.678 174.600 0.065 0.000 1.257 38 S CA -0.683 57.610 58.200 0.155 0.000 1.050 38 S CB 0.114 63.354 63.200 0.068 0.000 0.937 38 S HN -0.125 nan 8.310 nan 0.000 0.490 39 L N 6.003 127.178 121.223 -0.080 0.000 2.156 39 L HA 0.104 4.443 4.340 -0.002 0.000 0.208 39 L C 1.832 178.542 176.870 -0.267 0.000 1.095 39 L CA 1.662 56.239 54.840 -0.438 0.000 0.770 39 L CB -0.747 41.120 42.059 -0.320 0.000 0.914 39 L HN 0.674 nan 8.230 nan 0.000 0.439 40 N N 0.309 118.935 118.700 -0.122 0.000 2.142 40 N HA -0.097 4.642 4.740 -0.002 0.000 0.186 40 N C 1.845 177.313 175.510 -0.070 0.000 1.023 40 N CA 1.443 54.444 53.050 -0.082 0.000 0.852 40 N CB -0.317 38.145 38.487 -0.041 0.000 0.998 40 N HN 0.493 nan 8.380 nan 0.000 0.424 41 A N 1.214 124.003 122.820 -0.051 0.000 1.933 41 A HA 0.006 4.325 4.320 -0.002 0.000 0.218 41 A C 2.387 179.946 177.584 -0.042 0.000 1.175 41 A CA 1.857 53.878 52.037 -0.026 0.000 0.628 41 A CB -0.687 18.317 19.000 0.007 0.000 0.814 41 A HN 0.321 nan 8.150 nan 0.000 0.444 42 A N -0.306 122.454 122.820 -0.100 0.000 1.902 42 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 42 A C 2.117 179.640 177.584 -0.102 0.000 1.181 42 A CA 1.858 53.822 52.037 -0.121 0.000 0.623 42 A CB -0.407 18.378 19.000 -0.360 0.000 0.818 42 A HN 0.525 nan 8.150 nan 0.000 0.443 43 K N -0.510 119.814 120.400 -0.126 0.000 2.057 43 K HA -0.099 4.220 4.320 -0.002 0.000 0.207 43 K C 2.476 179.050 176.600 -0.043 0.000 1.049 43 K CA 1.314 57.552 56.287 -0.081 0.000 0.931 43 K CB -0.198 32.254 32.500 -0.080 0.000 0.714 43 K HN 0.449 nan 8.250 nan 0.000 0.440 44 S N 0.836 116.513 115.700 -0.040 0.000 2.356 44 S HA -0.166 4.303 4.470 -0.002 0.000 0.223 44 S C 1.806 176.401 174.600 -0.009 0.000 1.032 44 S CA 1.262 59.449 58.200 -0.021 0.000 1.005 44 S CB -0.114 63.075 63.200 -0.019 0.000 0.867 44 S HN 0.203 nan 8.310 nan 0.000 0.449 45 E N 0.821 121.017 120.200 -0.005 0.000 2.077 45 E HA -0.113 4.236 4.350 -0.002 0.000 0.193 45 E C 2.099 178.715 176.600 0.026 0.000 0.989 45 E CA 0.878 57.287 56.400 0.014 0.000 0.800 45 E CB -0.666 29.048 29.700 0.022 0.000 0.746 45 E HN 0.475 nan 8.360 nan 0.000 0.452 46 L N 1.901 123.134 121.223 0.017 0.000 2.042 46 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 46 L C 1.525 178.398 176.870 0.005 0.000 1.076 46 L CA 1.908 56.760 54.840 0.020 0.000 0.749 46 L CB -0.472 41.592 42.059 0.007 0.000 0.893 46 L HN -0.077 nan 8.230 nan 0.000 0.432 47 D N -0.484 119.915 120.400 -0.002 0.000 2.117 47 D HA -0.202 4.437 4.640 -0.002 0.000 0.198 47 D C 2.117 178.416 176.300 -0.002 0.000 0.982 47 D CA 1.249 55.246 54.000 -0.004 0.000 0.828 47 D CB -0.038 40.758 40.800 -0.007 0.000 0.967 47 D HN 0.403 nan 8.370 nan 0.000 0.464 48 K N 0.793 121.194 120.400 0.002 0.000 2.063 48 K HA -0.124 4.195 4.320 -0.002 0.000 0.208 48 K C 1.957 178.560 176.600 0.006 0.000 1.048 48 K CA 1.400 57.690 56.287 0.005 0.000 0.928 48 K CB -0.011 32.494 32.500 0.009 0.000 0.713 48 K HN 0.018 nan 8.250 nan 0.000 0.442 49 A N 0.942 123.767 122.820 0.009 0.000 1.898 49 A HA -0.079 4.240 4.320 -0.002 0.000 0.216 49 A C 1.945 179.514 177.584 -0.025 0.000 1.181 49 A CA 1.153 53.187 52.037 -0.004 0.000 0.620 49 A CB -0.291 18.703 19.000 -0.012 0.000 0.819 49 A HN 0.298 nan 8.150 nan 0.000 0.442 50 I N -1.349 119.208 120.570 -0.021 0.000 2.852 50 I HA 0.098 4.267 4.170 -0.002 0.000 0.264 50 I C 1.797 177.908 176.117 -0.010 0.000 1.179 50 I CA 1.336 62.623 61.300 -0.020 0.000 1.480 50 I CB -1.546 36.444 38.000 -0.015 0.000 1.111 50 I HN 0.528 nan 8.210 nan 0.000 0.441 51 G N 2.749 111.545 108.800 -0.007 0.000 2.142 51 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.225 51 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.225 51 G C 0.363 175.261 174.900 -0.003 0.000 1.015 51 G CA 0.460 45.557 45.100 -0.004 0.000 0.716 51 G HN 0.630 nan 8.290 nan 0.000 0.508 52 R N -1.931 118.567 120.500 -0.004 0.000 2.741 52 R HA 0.406 4.745 4.340 -0.002 0.000 0.276 52 R C -1.336 174.962 176.300 -0.004 0.000 1.028 52 R CA -0.761 55.337 56.100 -0.003 0.000 0.865 52 R CB -0.000 30.298 30.300 -0.002 0.000 1.268 52 R HN 0.045 nan 8.270 nan 0.000 0.475 53 N N 0.528 119.226 118.700 -0.004 0.000 2.402 53 N HA 0.062 4.801 4.740 -0.002 0.000 0.252 53 N C 0.633 176.141 175.510 -0.004 0.000 1.118 53 N CA 0.393 53.441 53.050 -0.005 0.000 0.945 53 N CB 1.247 39.732 38.487 -0.005 0.000 1.147 53 N HN 0.644 nan 8.380 nan 0.000 0.495 54 T N 0.048 114.599 114.554 -0.005 0.000 3.040 54 T HA 0.080 4.429 4.350 -0.002 0.000 0.252 54 T C 0.783 175.481 174.700 -0.003 0.000 1.064 54 T CA -0.065 62.034 62.100 -0.002 0.000 1.110 54 T CB -0.046 68.822 68.868 -0.001 0.000 0.921 54 T HN 0.502 nan 8.240 nan 0.000 0.480 55 N N 1.042 119.737 118.700 -0.008 0.000 2.783 55 N HA -0.135 4.604 4.740 -0.002 0.000 0.247 55 N C 0.922 176.427 175.510 -0.009 0.000 1.089 55 N CA 1.390 54.434 53.050 -0.010 0.000 0.690 55 N CB -1.627 36.856 38.487 -0.005 0.000 0.991 55 N HN 1.175 nan 8.380 nan 0.000 0.552 56 G N -2.668 106.125 108.800 -0.012 0.000 2.168 56 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.263 56 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.263 56 G C -0.040 174.869 174.900 0.016 0.000 0.977 56 G CA 0.576 45.672 45.100 -0.008 0.000 0.659 56 G HN 0.964 nan 8.290 nan 0.000 0.533 57 V N 1.559 121.483 119.914 0.017 0.000 2.709 57 V HA 0.803 4.922 4.120 -0.002 0.000 0.308 57 V C 0.403 176.511 176.094 0.024 0.000 1.062 57 V CA -0.415 61.901 62.300 0.027 0.000 0.901 57 V CB 2.012 33.849 31.823 0.022 0.000 1.003 57 V HN 0.761 nan 8.190 nan 0.000 0.425 58 I N 0.618 121.206 120.570 0.031 0.000 3.145 58 I HA 0.892 5.061 4.170 -0.002 0.000 0.313 58 I C 0.146 176.278 176.117 0.025 0.000 1.122 58 I CA -0.631 60.684 61.300 0.024 0.000 0.987 58 I CB 2.587 40.602 38.000 0.025 0.000 1.236 58 I HN 0.668 nan 8.210 nan 0.000 0.453 59 T N -0.821 113.744 114.554 0.019 0.000 2.881 59 T HA 0.321 4.670 4.350 -0.002 0.000 0.278 59 T C 0.772 175.486 174.700 0.023 0.000 0.982 59 T CA -0.399 61.712 62.100 0.018 0.000 0.989 59 T CB 1.841 70.717 68.868 0.013 0.000 1.058 59 T HN 0.895 nan 8.240 nan 0.000 0.529 60 K N 0.563 120.975 120.400 0.020 0.000 2.044 60 K HA -0.190 4.129 4.320 -0.002 0.000 0.210 60 K C 1.624 178.242 176.600 0.030 0.000 1.049 60 K CA 2.189 58.489 56.287 0.023 0.000 0.927 60 K CB -0.630 31.879 32.500 0.015 0.000 0.713 60 K HN 0.719 nan 8.250 nan 0.000 0.443 61 D N 0.027 120.441 120.400 0.023 0.000 2.104 61 D HA -0.143 4.496 4.640 -0.002 0.000 0.194 61 D C 1.696 178.014 176.300 0.030 0.000 0.994 61 D CA 1.532 55.546 54.000 0.023 0.000 0.830 61 D CB 0.052 40.860 40.800 0.013 0.000 0.959 61 D HN 0.343 nan 8.370 nan 0.000 0.452 62 E N 0.066 120.280 120.200 0.023 0.000 2.058 62 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 62 E C 2.104 178.723 176.600 0.032 0.000 0.997 62 E CA 1.089 57.500 56.400 0.019 0.000 0.801 62 E CB -0.123 29.583 29.700 0.010 0.000 0.746 62 E HN 0.259 nan 8.360 nan 0.000 0.450 63 A N 1.168 124.015 122.820 0.046 0.000 1.883 63 A HA -0.290 4.029 4.320 -0.002 0.000 0.217 63 A C 1.950 179.612 177.584 0.129 0.000 1.186 63 A CA 1.824 53.903 52.037 0.071 0.000 0.624 63 A CB -0.557 18.480 19.000 0.060 0.000 0.822 63 A HN 0.204 nan 8.150 nan 0.000 0.444 64 E N -0.767 119.509 120.200 0.127 0.000 2.153 64 E HA -0.222 4.127 4.350 -0.002 0.000 0.194 64 E C 2.078 178.796 176.600 0.197 0.000 0.988 64 E CA 1.489 58.008 56.400 0.198 0.000 0.811 64 E CB -0.090 29.683 29.700 0.121 0.000 0.746 64 E HN 0.702 nan 8.360 nan 0.000 0.466 65 K N 0.875 121.344 120.400 0.114 0.000 2.062 65 K HA -0.102 4.217 4.320 -0.002 0.000 0.205 65 K C 2.003 178.664 176.600 0.101 0.000 1.051 65 K CA 0.754 57.091 56.287 0.083 0.000 0.941 65 K CB 0.009 32.532 32.500 0.038 0.000 0.719 65 K HN 0.052 nan 8.250 nan 0.000 0.440 66 L N 0.291 121.563 121.223 0.082 0.000 2.083 66 L HA -0.145 4.195 4.340 -0.002 0.000 0.209 66 L C 2.375 179.404 176.870 0.265 0.000 1.083 66 L CA 1.349 56.214 54.840 0.042 0.000 0.752 66 L CB -0.466 41.503 42.059 -0.151 0.000 0.899 66 L HN 0.264 nan 8.230 nan 0.000 0.433 67 F N 0.835 120.880 119.950 0.158 0.000 2.102 67 F HA -0.245 4.281 4.527 -0.001 0.000 0.298 67 F C 2.545 178.537 175.800 0.320 0.000 1.105 67 F CA 1.231 59.398 58.000 0.278 0.000 1.239 67 F CB -0.049 39.100 39.000 0.249 0.000 0.991 67 F HN 0.132 nan 8.300 nan 0.000 0.474 68 N N 0.650 119.495 118.700 0.242 0.000 2.104 68 N HA -0.229 4.510 4.740 -0.002 0.000 0.190 68 N C 1.698 177.288 175.510 0.134 0.000 1.024 68 N CA 1.751 54.899 53.050 0.162 0.000 0.853 68 N CB -0.487 38.054 38.487 0.090 0.000 1.008 68 N HN 0.554 nan 8.380 nan 0.000 0.424 69 Q N 0.235 120.116 119.800 0.136 0.000 2.119 69 Q HA -0.095 4.244 4.340 -0.002 0.000 0.201 69 Q C 1.046 177.123 176.000 0.129 0.000 0.972 69 Q CA 0.963 56.831 55.803 0.108 0.000 0.847 69 Q CB 0.055 28.848 28.738 0.092 0.000 0.903 69 Q HN 0.292 nan 8.270 nan 0.000 0.433 70 D N -0.252 120.277 120.400 0.215 0.000 2.183 70 D HA -0.085 4.554 4.640 -0.002 0.000 0.203 70 D C 1.874 178.313 176.300 0.231 0.000 0.969 70 D CA 0.616 54.759 54.000 0.238 0.000 0.842 70 D CB 0.086 41.121 40.800 0.391 0.000 0.957 70 D HN 0.022 nan 8.370 nan 0.000 0.484 71 V N 0.977 120.978 119.914 0.145 0.000 2.358 71 V HA -0.209 3.910 4.120 -0.002 0.000 0.246 71 V C 2.113 178.183 176.094 -0.040 0.000 1.047 71 V CA 1.661 63.924 62.300 -0.062 0.000 1.035 71 V CB -0.313 31.141 31.823 -0.615 0.000 0.658 71 V HN 0.088 nan 8.190 nan 0.000 0.452 72 D N 0.325 120.726 120.400 0.002 0.000 2.097 72 D HA -0.145 4.494 4.640 -0.002 0.000 0.195 72 D C 2.149 178.452 176.300 0.004 0.000 0.989 72 D CA 1.647 55.654 54.000 0.012 0.000 0.827 72 D CB -0.148 40.676 40.800 0.041 0.000 0.966 72 D HN 0.363 nan 8.370 nan 0.000 0.456 73 A N 0.456 123.289 122.820 0.021 0.000 1.933 73 A HA 0.017 4.337 4.320 -0.002 0.000 0.218 73 A C 2.356 179.931 177.584 -0.016 0.000 1.175 73 A CA 2.253 54.292 52.037 0.004 0.000 0.628 73 A CB -0.906 18.102 19.000 0.012 0.000 0.814 73 A HN 0.306 nan 8.150 nan 0.000 0.444 74 A N -0.491 122.331 122.820 0.003 0.000 1.877 74 A HA -0.025 4.294 4.320 -0.002 0.000 0.216 74 A C 2.216 179.764 177.584 -0.061 0.000 1.186 74 A CA 1.819 53.854 52.037 -0.003 0.000 0.620 74 A CB -1.006 18.046 19.000 0.085 0.000 0.822 74 A HN 0.413 nan 8.150 nan 0.000 0.443 75 V N -0.021 119.847 119.914 -0.078 0.000 2.392 75 V HA -0.278 3.841 4.120 -0.002 0.000 0.249 75 V C 2.641 178.632 176.094 -0.171 0.000 1.059 75 V CA 2.321 64.527 62.300 -0.156 0.000 1.051 75 V CB -0.831 30.927 31.823 -0.108 0.000 0.658 75 V HN 0.522 nan 8.190 nan 0.000 0.455 76 R N -0.007 120.435 120.500 -0.096 0.000 2.115 76 R HA -0.032 4.307 4.340 -0.002 0.000 0.226 76 R C 2.490 178.739 176.300 -0.085 0.000 1.100 76 R CA 1.159 57.210 56.100 -0.082 0.000 0.980 76 R CB -0.727 29.547 30.300 -0.044 0.000 0.875 76 R HN 0.585 nan 8.270 nan 0.000 0.445 77 G N 1.288 110.041 108.800 -0.077 0.000 2.440 77 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.218 77 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.218 77 G C 1.421 176.268 174.900 -0.088 0.000 1.154 77 G CA 0.642 45.702 45.100 -0.068 0.000 0.767 77 G HN 0.155 nan 8.290 nan 0.000 0.552 78 I N 0.341 120.826 120.570 -0.141 0.000 2.142 78 I HA -0.131 4.039 4.170 -0.002 0.000 0.240 78 I C 2.704 178.722 176.117 -0.166 0.000 1.078 78 I CA 0.800 61.991 61.300 -0.182 0.000 1.343 78 I CB -0.196 37.582 38.000 -0.371 0.000 1.046 78 I HN 0.121 nan 8.210 nan 0.000 0.405 79 L N 0.033 121.132 121.223 -0.206 0.000 2.131 79 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 79 L C 2.542 179.373 176.870 -0.064 0.000 1.092 79 L CA 1.269 56.030 54.840 -0.131 0.000 0.759 79 L CB -0.613 41.375 42.059 -0.118 0.000 0.903 79 L HN 0.200 nan 8.230 nan 0.000 0.435 80 R N -0.470 119.993 120.500 -0.061 0.000 2.236 80 R HA 0.009 4.348 4.340 -0.002 0.000 0.208 80 R C 0.742 177.026 176.300 -0.027 0.000 1.036 80 R CA 0.026 56.105 56.100 -0.036 0.000 1.001 80 R CB -0.225 30.056 30.300 -0.033 0.000 0.896 80 R HN 0.268 nan 8.270 nan 0.000 0.464 81 N N 0.583 119.265 118.700 -0.031 0.000 2.455 81 N HA 0.099 4.838 4.740 -0.002 0.000 0.280 81 N C 0.308 175.815 175.510 -0.005 0.000 1.055 81 N CA 0.063 53.103 53.050 -0.017 0.000 0.961 81 N CB 1.761 40.237 38.487 -0.018 0.000 1.121 81 N HN 0.005 nan 8.380 nan 0.000 0.476 82 A N 4.078 126.898 122.820 0.001 0.000 2.014 82 A HA -0.079 4.240 4.320 -0.002 0.000 0.218 82 A C 1.738 179.330 177.584 0.014 0.000 1.163 82 A CA 1.328 53.369 52.037 0.007 0.000 0.652 82 A CB 0.023 19.025 19.000 0.005 0.000 0.808 82 A HN 0.709 nan 8.150 nan 0.000 0.449 83 K N -0.456 119.952 120.400 0.013 0.000 2.211 83 K HA 0.282 4.601 4.320 -0.002 0.000 0.201 83 K C 1.590 178.208 176.600 0.030 0.000 1.052 83 K CA 0.503 56.802 56.287 0.019 0.000 0.973 83 K CB -0.131 32.379 32.500 0.016 0.000 0.766 83 K HN 0.428 nan 8.250 nan 0.000 0.466 84 L N 0.550 121.789 121.223 0.026 0.000 2.127 84 L HA 0.015 4.354 4.340 -0.002 0.000 0.203 84 L C 2.370 179.285 176.870 0.075 0.000 1.080 84 L CA 0.826 55.692 54.840 0.043 0.000 0.768 84 L CB -0.325 41.743 42.059 0.015 0.000 0.924 84 L HN 0.097 nan 8.230 nan 0.000 0.444 85 K N 0.627 121.057 120.400 0.049 0.000 2.034 85 K HA -0.213 4.107 4.320 -0.002 0.000 0.214 85 K C -0.544 176.138 176.600 0.136 0.000 1.051 85 K CA 2.124 58.461 56.287 0.083 0.000 0.931 85 K CB -0.865 31.661 32.500 0.044 0.000 0.715 85 K HN 0.182 nan 8.250 nan 0.000 0.446 86 P HA -0.123 nan 4.420 nan 0.000 0.218 86 P C 1.367 178.723 177.300 0.093 0.000 1.148 86 P CA 1.038 64.185 63.100 0.079 0.000 0.822 86 P CB 0.004 31.732 31.700 0.047 0.000 0.784 87 V N -1.266 118.713 119.914 0.108 0.000 2.307 87 V HA -0.242 3.878 4.120 -0.002 0.000 0.245 87 V C 2.458 178.641 176.094 0.149 0.000 1.045 87 V CA 1.609 63.975 62.300 0.110 0.000 1.024 87 V CB -1.604 30.278 31.823 0.098 0.000 0.651 87 V HN 0.009 nan 8.190 nan 0.000 0.449 88 Y N 1.412 121.744 120.300 0.054 0.000 2.224 88 Y HA -0.242 4.306 4.550 -0.003 0.000 0.289 88 Y C 2.295 178.227 175.900 0.054 0.000 1.146 88 Y CA 1.978 60.114 58.100 0.060 0.000 1.182 88 Y CB -0.146 38.340 38.460 0.043 0.000 0.983 88 Y HN 0.283 nan 8.280 nan 0.000 0.524 89 D N -0.796 119.687 120.400 0.138 0.000 2.224 89 D HA -0.138 4.501 4.640 -0.002 0.000 0.205 89 D C 2.341 178.639 176.300 -0.004 0.000 0.965 89 D CA 1.495 55.525 54.000 0.051 0.000 0.852 89 D CB -0.302 40.556 40.800 0.097 0.000 0.947 89 D HN 0.489 nan 8.370 nan 0.000 0.494 90 S N -0.611 115.103 115.700 0.023 0.000 2.489 90 S HA 0.025 4.494 4.470 -0.002 0.000 0.228 90 S C 1.056 175.680 174.600 0.041 0.000 0.995 90 S CA -0.045 58.174 58.200 0.032 0.000 0.934 90 S CB -0.115 63.113 63.200 0.046 0.000 0.771 90 S HN 0.078 nan 8.310 nan 0.000 0.522 91 L N 2.735 123.957 121.223 -0.001 0.000 2.439 91 L HA 0.363 4.702 4.340 -0.002 0.000 0.259 91 L C 0.647 177.476 176.870 -0.067 0.000 1.129 91 L CA -0.906 53.944 54.840 0.017 0.000 0.803 91 L CB 0.446 42.493 42.059 -0.020 0.000 1.161 91 L HN 0.355 nan 8.230 nan 0.000 0.462 92 D N 0.623 120.983 120.400 -0.066 0.000 2.411 92 D HA 0.108 4.747 4.640 -0.002 0.000 0.251 92 D C 0.700 176.900 176.300 -0.168 0.000 1.201 92 D CA -0.152 53.782 54.000 -0.110 0.000 0.996 92 D CB 1.308 42.035 40.800 -0.122 0.000 1.101 92 D HN 0.558 nan 8.370 nan 0.000 0.504 93 A N 0.465 123.199 122.820 -0.143 0.000 1.933 93 A HA -0.100 4.219 4.320 -0.002 0.000 0.218 93 A C 2.345 179.817 177.584 -0.187 0.000 1.175 93 A CA 1.424 53.385 52.037 -0.127 0.000 0.628 93 A CB -0.851 18.122 19.000 -0.046 0.000 0.814 93 A HN 0.428 nan 8.150 nan 0.000 0.444 94 V N -0.050 119.678 119.914 -0.310 0.000 2.307 94 V HA -0.247 3.872 4.120 -0.002 0.000 0.245 94 V C 2.588 178.353 176.094 -0.548 0.000 1.045 94 V CA 2.136 64.071 62.300 -0.608 0.000 1.024 94 V CB -0.848 30.492 31.823 -0.805 0.000 0.651 94 V HN 0.526 nan 8.190 nan 0.000 0.449 95 R N -0.166 120.090 120.500 -0.407 0.000 2.105 95 R HA -0.158 4.181 4.340 -0.002 0.000 0.239 95 R C 2.529 178.708 176.300 -0.202 0.000 1.135 95 R CA 1.507 57.423 56.100 -0.306 0.000 0.967 95 R CB -0.414 29.796 30.300 -0.151 0.000 0.861 95 R HN 0.449 nan 8.270 nan 0.000 0.442 96 R N 0.363 120.750 120.500 -0.188 0.000 2.103 96 R HA -0.175 4.164 4.340 -0.002 0.000 0.242 96 R C 2.351 178.640 176.300 -0.020 0.000 1.142 96 R CA 1.658 57.672 56.100 -0.144 0.000 0.960 96 R CB -0.427 29.683 30.300 -0.316 0.000 0.858 96 R HN 0.254 nan 8.270 nan 0.000 0.439 97 A N 0.827 123.581 122.820 -0.110 0.000 1.933 97 A HA -0.136 4.183 4.320 -0.002 0.000 0.218 97 A C 2.333 179.826 177.584 -0.152 0.000 1.175 97 A CA 1.688 53.686 52.037 -0.066 0.000 0.628 97 A CB -0.626 18.408 19.000 0.056 0.000 0.814 97 A HN 0.438 nan 8.150 nan 0.000 0.444 98 A N -0.533 122.065 122.820 -0.369 0.000 1.902 98 A HA -0.060 4.260 4.320 -0.002 0.000 0.217 98 A C 2.125 179.516 177.584 -0.321 0.000 1.181 98 A CA 1.757 53.426 52.037 -0.614 0.000 0.623 98 A CB -0.598 17.363 19.000 -1.731 0.000 0.818 98 A HN 0.657 nan 8.150 nan 0.000 0.443 99 L N -0.094 121.097 121.223 -0.054 0.000 2.093 99 L HA -0.068 4.271 4.340 -0.002 0.000 0.208 99 L C 2.192 179.136 176.870 0.124 0.000 1.085 99 L CA 1.595 56.578 54.840 0.239 0.000 0.755 99 L CB -0.390 41.895 42.059 0.377 0.000 0.904 99 L HN 0.440 nan 8.230 nan 0.000 0.435 100 I N -0.408 120.221 120.570 0.098 0.000 2.286 100 I HA -0.283 3.886 4.170 -0.002 0.000 0.248 100 I C 2.337 178.493 176.117 0.065 0.000 1.115 100 I CA 1.223 62.562 61.300 0.066 0.000 1.392 100 I CB -0.581 37.442 38.000 0.038 0.000 1.065 100 I HN 0.424 nan 8.210 nan 0.000 0.418 101 N N 1.386 120.102 118.700 0.027 0.000 2.120 101 N HA -0.182 4.557 4.740 -0.002 0.000 0.188 101 N C 1.943 177.523 175.510 0.117 0.000 1.024 101 N CA 1.719 54.807 53.050 0.063 0.000 0.852 101 N CB -0.065 38.446 38.487 0.041 0.000 1.003 101 N HN 0.289 nan 8.380 nan 0.000 0.424 102 M N -0.283 119.335 119.600 0.030 0.000 2.117 102 M HA -0.156 4.323 4.480 -0.002 0.000 0.262 102 M C 2.284 178.549 176.300 -0.058 0.000 1.065 102 M CA 1.309 56.544 55.300 -0.108 0.000 1.114 102 M CB -0.246 32.150 32.600 -0.340 0.000 1.361 102 M HN 0.124 nan 8.290 nan 0.000 0.408 103 M N 0.250 119.850 119.600 -0.001 0.000 2.108 103 M HA -0.199 4.280 4.480 -0.002 0.000 0.261 103 M C 1.896 178.236 176.300 0.067 0.000 1.066 103 M CA 1.864 57.171 55.300 0.012 0.000 1.107 103 M CB -0.526 32.082 32.600 0.014 0.000 1.356 103 M HN 0.214 nan 8.290 nan 0.000 0.406 104 F N 0.244 120.184 119.950 -0.017 0.000 2.134 104 F HA -0.226 4.300 4.527 -0.002 0.000 0.299 104 F C 2.513 178.333 175.800 0.035 0.000 1.097 104 F CA 2.363 60.374 58.000 0.019 0.000 1.264 104 F CB -0.473 38.558 39.000 0.051 0.000 1.001 104 F HN 0.341 nan 8.300 nan 0.000 0.479 105 Q N 0.131 120.101 119.800 0.285 0.000 2.079 105 Q HA -0.192 4.147 4.340 -0.002 0.000 0.200 105 Q C 1.902 177.944 176.000 0.070 0.000 0.974 105 Q CA 2.018 57.946 55.803 0.209 0.000 0.840 105 Q CB -0.073 28.817 28.738 0.254 0.000 0.898 105 Q HN 0.648 nan 8.270 nan 0.000 0.430 106 M N -2.715 116.891 119.600 0.010 0.000 2.300 106 M HA 0.400 4.879 4.480 -0.002 0.000 0.313 106 M C 0.449 176.734 176.300 -0.026 0.000 0.988 106 M CA 0.421 55.716 55.300 -0.008 0.000 1.012 106 M CB 1.385 33.961 32.600 -0.041 0.000 1.586 106 M HN 0.087 nan 8.290 nan 0.000 0.562 107 G N 2.208 110.980 108.800 -0.046 0.000 2.819 107 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.682 107 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.682 107 G C -0.059 174.822 174.900 -0.031 0.000 1.481 107 G CA 0.259 45.329 45.100 -0.050 0.000 0.904 107 G HN 0.651 nan 8.290 nan 0.000 0.563 108 E N -0.485 119.697 120.200 -0.031 0.000 2.086 108 E HA -0.230 4.120 4.350 -0.002 0.000 0.200 108 E C 2.791 179.391 176.600 0.000 0.000 1.012 108 E CA 3.112 59.501 56.400 -0.018 0.000 0.812 108 E CB -0.205 29.482 29.700 -0.023 0.000 0.743 108 E HN 0.827 nan 8.360 nan 0.000 0.453 109 T N -1.605 112.949 114.554 -0.000 0.000 2.674 109 T HA -0.119 4.230 4.350 -0.002 0.000 0.265 109 T C 1.986 176.712 174.700 0.043 0.000 1.039 109 T CA 1.100 63.208 62.100 0.014 0.000 1.150 109 T CB -1.132 67.738 68.868 0.003 0.000 0.864 109 T HN 0.308 nan 8.240 nan 0.000 0.427 110 G N 1.429 110.259 108.800 0.050 0.000 2.459 110 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.217 110 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.217 110 G C 1.706 176.720 174.900 0.190 0.000 1.183 110 G CA 1.058 46.224 45.100 0.109 0.000 0.776 110 G HN 0.471 nan 8.290 nan 0.000 0.552 111 V N 1.813 121.775 119.914 0.080 0.000 2.392 111 V HA -0.178 3.941 4.120 -0.002 0.000 0.249 111 V C 3.339 179.540 176.094 0.178 0.000 1.059 111 V CA 1.907 64.250 62.300 0.071 0.000 1.051 111 V CB -1.063 30.739 31.823 -0.035 0.000 0.658 111 V HN 0.508 nan 8.190 nan 0.000 0.455 112 A N 0.958 123.843 122.820 0.109 0.000 1.903 112 A HA -0.220 4.099 4.320 -0.002 0.000 0.219 112 A C 2.376 180.006 177.584 0.078 0.000 1.191 112 A CA 2.221 54.303 52.037 0.075 0.000 0.638 112 A CB -1.326 17.697 19.000 0.039 0.000 0.823 112 A HN 0.586 nan 8.150 nan 0.000 0.451 113 G N -2.390 106.453 108.800 0.071 0.000 2.625 113 G HA2 0.019 3.978 3.960 -0.002 0.000 0.214 113 G HA3 0.019 3.978 3.960 -0.002 0.000 0.214 113 G C 0.716 175.493 174.900 -0.204 0.000 1.132 113 G CA 0.403 45.460 45.100 -0.071 0.000 0.782 113 G HN 0.450 nan 8.290 nan 0.000 0.538 114 F N 1.311 121.242 119.950 -0.033 0.000 2.701 114 F HA 0.185 4.711 4.527 -0.003 0.000 0.295 114 F C 2.195 177.973 175.800 -0.035 0.000 1.165 114 F CA -0.131 57.848 58.000 -0.035 0.000 1.399 114 F CB -0.059 38.901 39.000 -0.067 0.000 0.996 114 F HN -0.048 nan 8.300 nan 0.000 0.513 115 T N -0.344 114.244 114.554 0.057 0.000 2.653 115 T HA -0.263 4.086 4.350 -0.002 0.000 0.268 115 T C 1.966 176.680 174.700 0.024 0.000 1.035 115 T CA 1.846 63.967 62.100 0.035 0.000 1.154 115 T CB -0.151 68.718 68.868 0.002 0.000 0.862 115 T HN 0.299 nan 8.240 nan 0.000 0.441 116 N N 0.928 119.633 118.700 0.008 0.000 2.142 116 N HA -0.024 4.715 4.740 -0.002 0.000 0.186 116 N C 2.204 177.722 175.510 0.013 0.000 1.023 116 N CA 1.187 54.237 53.050 0.000 0.000 0.852 116 N CB -0.520 37.959 38.487 -0.014 0.000 0.998 116 N HN 0.350 nan 8.380 nan 0.000 0.424 117 S N 1.351 117.084 115.700 0.056 0.000 2.382 117 S HA 0.013 4.482 4.470 -0.002 0.000 0.228 117 S C 2.169 176.761 174.600 -0.013 0.000 1.027 117 S CA 0.593 58.823 58.200 0.050 0.000 0.991 117 S CB -0.292 62.996 63.200 0.146 0.000 0.823 117 S HN 0.239 nan 8.310 nan 0.000 0.469 118 L N 1.275 122.504 121.223 0.011 0.000 2.046 118 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 118 L C 2.705 179.559 176.870 -0.027 0.000 1.077 118 L CA 1.262 56.091 54.840 -0.019 0.000 0.747 118 L CB -0.525 41.546 42.059 0.020 0.000 0.896 118 L HN 0.249 nan 8.230 nan 0.000 0.432 119 R N -0.299 120.188 120.500 -0.021 0.000 2.096 119 R HA -0.149 4.190 4.340 -0.002 0.000 0.235 119 R C 2.243 178.503 176.300 -0.066 0.000 1.127 119 R CA 1.379 57.458 56.100 -0.035 0.000 0.968 119 R CB -0.434 29.847 30.300 -0.030 0.000 0.861 119 R HN 0.367 nan 8.270 nan 0.000 0.440 120 M N 0.511 120.069 119.600 -0.070 0.000 2.175 120 M HA -0.104 4.375 4.480 -0.002 0.000 0.264 120 M C 2.222 178.427 176.300 -0.158 0.000 1.063 120 M CA 1.470 56.705 55.300 -0.107 0.000 1.119 120 M CB -0.163 32.391 32.600 -0.076 0.000 1.377 120 M HN 0.120 nan 8.290 nan 0.000 0.415 121 L N -0.344 120.815 121.223 -0.107 0.000 2.046 121 L HA -0.240 4.099 4.340 -0.002 0.000 0.208 121 L C 2.590 179.402 176.870 -0.096 0.000 1.077 121 L CA 1.392 56.200 54.840 -0.053 0.000 0.747 121 L CB -0.568 41.457 42.059 -0.057 0.000 0.896 121 L HN 0.399 nan 8.230 nan 0.000 0.432 122 Q N -0.197 119.561 119.800 -0.071 0.000 2.124 122 Q HA -0.246 4.093 4.340 -0.002 0.000 0.202 122 Q C 2.019 177.938 176.000 -0.134 0.000 0.977 122 Q CA 1.443 57.210 55.803 -0.059 0.000 0.850 122 Q CB 0.111 28.828 28.738 -0.034 0.000 0.901 122 Q HN 0.524 nan 8.270 nan 0.000 0.429 123 Q N -0.269 119.418 119.800 -0.189 0.000 2.444 123 Q HA -0.016 4.323 4.340 -0.002 0.000 0.206 123 Q C -0.363 175.404 176.000 -0.389 0.000 0.948 123 Q CA 0.347 56.017 55.803 -0.223 0.000 0.946 123 Q CB 0.415 29.044 28.738 -0.183 0.000 1.027 123 Q HN 0.223 nan 8.270 nan 0.000 0.513 124 K N -0.012 119.978 120.400 -0.682 0.000 3.230 124 K HA -0.183 4.136 4.320 -0.002 0.000 0.285 124 K C -0.662 175.113 176.600 -1.376 0.000 1.196 124 K CA 0.498 55.927 56.287 -1.429 0.000 0.838 124 K CB -1.377 30.594 32.500 -0.883 0.000 1.262 124 K HN 0.240 nan 8.250 nan 0.000 0.492 125 R N 0.578 120.600 120.500 -0.797 0.000 2.870 125 R HA 0.088 4.427 4.340 -0.002 0.000 0.254 125 R C 0.746 176.894 176.300 -0.254 0.000 1.392 125 R CA -0.275 55.562 56.100 -0.438 0.000 1.322 125 R CB -0.214 29.944 30.300 -0.236 0.000 1.205 125 R HN 0.269 nan 8.270 nan 0.000 0.597 126 W N 0.959 122.259 121.300 -0.001 0.000 2.333 126 W HA -0.171 4.489 4.660 -0.000 0.000 0.316 126 W C 1.293 177.822 176.519 0.016 0.000 1.215 126 W CA 0.420 57.773 57.345 0.012 0.000 1.278 126 W CB -0.126 29.351 29.460 0.029 0.000 1.154 126 W HN 0.360 nan 8.180 nan 0.000 0.486 127 D N 0.316 120.844 120.400 0.214 0.000 2.144 127 D HA -0.139 4.500 4.640 -0.002 0.000 0.200 127 D C 1.814 178.162 176.300 0.079 0.000 0.978 127 D CA 1.495 55.573 54.000 0.130 0.000 0.833 127 D CB -0.530 40.325 40.800 0.093 0.000 0.961 127 D HN 0.337 nan 8.370 nan 0.000 0.470 128 E N 0.813 121.039 120.200 0.043 0.000 2.072 128 E HA -0.096 4.253 4.350 -0.002 0.000 0.191 128 E C 2.141 178.757 176.600 0.027 0.000 0.985 128 E CA 1.029 57.439 56.400 0.016 0.000 0.801 128 E CB -0.102 29.587 29.700 -0.018 0.000 0.750 128 E HN 0.191 nan 8.360 nan 0.000 0.452 129 A N 1.723 124.566 122.820 0.038 0.000 1.908 129 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 129 A C 2.443 180.071 177.584 0.074 0.000 1.181 129 A CA 1.827 53.887 52.037 0.039 0.000 0.627 129 A CB -0.790 18.230 19.000 0.033 0.000 0.818 129 A HN 0.299 nan 8.150 nan 0.000 0.445 130 A N -0.736 122.150 122.820 0.111 0.000 1.940 130 A HA -0.016 4.304 4.320 -0.002 0.000 0.219 130 A C 2.256 179.875 177.584 0.059 0.000 1.176 130 A CA 1.865 53.975 52.037 0.122 0.000 0.631 130 A CB -0.874 18.207 19.000 0.135 0.000 0.814 130 A HN 0.388 nan 8.150 nan 0.000 0.446 131 V N 0.855 120.790 119.914 0.035 0.000 2.307 131 V HA -0.244 3.875 4.120 -0.002 0.000 0.245 131 V C 2.501 178.593 176.094 -0.004 0.000 1.045 131 V CA 2.080 64.376 62.300 -0.007 0.000 1.024 131 V CB -0.861 30.959 31.823 -0.004 0.000 0.651 131 V HN 0.738 nan 8.190 nan 0.000 0.449 132 N N 0.159 118.876 118.700 0.028 0.000 2.120 132 N HA -0.151 4.588 4.740 -0.002 0.000 0.188 132 N C 1.899 177.479 175.510 0.117 0.000 1.024 132 N CA 1.455 54.532 53.050 0.046 0.000 0.852 132 N CB -0.091 38.422 38.487 0.043 0.000 1.003 132 N HN 0.416 nan 8.380 nan 0.000 0.424 133 L N 0.781 122.110 121.223 0.178 0.000 2.131 133 L HA -0.119 4.220 4.340 -0.002 0.000 0.210 133 L C 2.503 179.584 176.870 0.352 0.000 1.092 133 L CA 1.045 56.118 54.840 0.387 0.000 0.759 133 L CB -0.382 41.914 42.059 0.395 0.000 0.903 133 L HN 0.176 nan 8.230 nan 0.000 0.435 134 A N -0.206 122.630 122.820 0.027 0.000 2.067 134 A HA -0.135 4.184 4.320 -0.002 0.000 0.219 134 A C 1.285 178.726 177.584 -0.238 0.000 1.158 134 A CA 0.889 52.683 52.037 -0.406 0.000 0.661 134 A CB -0.301 18.262 19.000 -0.729 0.000 0.801 134 A HN 0.286 nan 8.150 nan 0.000 0.452 135 K N 1.692 122.076 120.400 -0.026 0.000 2.307 135 K HA 0.274 4.593 4.320 -0.002 0.000 0.240 135 K C -0.582 176.071 176.600 0.090 0.000 1.214 135 K CA 0.288 56.584 56.287 0.014 0.000 1.149 135 K CB -0.044 32.454 32.500 -0.003 0.000 1.668 135 K HN 0.461 nan 8.250 nan 0.000 0.314 136 S N -0.920 114.893 115.700 0.188 0.000 2.547 136 S HA 0.270 4.739 4.470 -0.002 0.000 0.270 136 S C 0.554 175.330 174.600 0.293 0.000 1.150 136 S CA -1.206 57.144 58.200 0.250 0.000 0.850 136 S CB 1.884 65.410 63.200 0.545 0.000 1.118 136 S HN 0.525 nan 8.310 nan 0.000 0.461 137 R N 0.281 120.922 120.500 0.235 0.000 2.103 137 R HA -0.161 4.178 4.340 -0.002 0.000 0.242 137 R C 1.842 178.331 176.300 0.315 0.000 1.142 137 R CA 2.326 58.559 56.100 0.222 0.000 0.960 137 R CB -0.560 29.849 30.300 0.182 0.000 0.858 137 R HN 0.797 nan 8.270 nan 0.000 0.439 138 W N 0.665 122.107 121.300 0.237 0.000 2.302 138 W HA -0.325 4.334 4.660 -0.000 0.000 0.320 138 W C 1.918 178.582 176.519 0.241 0.000 1.241 138 W CA 2.033 59.534 57.345 0.260 0.000 1.264 138 W CB -1.015 28.682 29.460 0.395 0.000 1.154 138 W HN 0.255 nan 8.180 nan 0.000 0.483 139 Y N 1.454 121.778 120.300 0.040 0.000 2.242 139 Y HA -0.172 4.377 4.550 -0.001 0.000 0.291 139 Y C 2.152 177.971 175.900 -0.135 0.000 1.137 139 Y CA 2.627 60.559 58.100 -0.279 0.000 1.181 139 Y CB -0.922 37.477 38.460 -0.102 0.000 0.989 139 Y HN 0.008 nan 8.280 nan 0.000 0.527 140 N N -0.460 118.317 118.700 0.127 0.000 2.244 140 N HA -0.170 4.570 4.740 -0.002 0.000 0.183 140 N C 1.636 177.110 175.510 -0.060 0.000 1.016 140 N CA 1.413 54.476 53.050 0.022 0.000 0.866 140 N CB -0.055 38.496 38.487 0.107 0.000 0.980 140 N HN 0.396 nan 8.380 nan 0.000 0.430 141 Q N -0.528 119.264 119.800 -0.013 0.000 2.123 141 Q HA 0.042 4.381 4.340 -0.002 0.000 0.196 141 Q C 0.508 176.466 176.000 -0.070 0.000 0.958 141 Q CA 1.112 56.907 55.803 -0.013 0.000 0.841 141 Q CB -0.050 28.726 28.738 0.062 0.000 0.915 141 Q HN 0.431 nan 8.270 nan 0.000 0.455 142 T N -1.735 112.737 114.554 -0.135 0.000 3.410 142 T HA 0.307 4.656 4.350 -0.002 0.000 0.328 142 T C -2.386 172.103 174.700 -0.352 0.000 1.567 142 T CA -1.689 60.311 62.100 -0.167 0.000 1.626 142 T CB 1.378 70.222 68.868 -0.040 0.000 0.939 142 T HN -0.149 nan 8.240 nan 0.000 0.656 143 P HA -0.099 nan 4.420 nan 0.000 0.215 143 P C 1.385 178.426 177.300 -0.432 0.000 1.157 143 P CA 1.162 63.886 63.100 -0.626 0.000 0.868 143 P CB 0.175 31.543 31.700 -0.553 0.000 0.788 144 N N -0.417 118.124 118.700 -0.265 0.000 2.120 144 N HA -0.149 4.590 4.740 -0.002 0.000 0.188 144 N C 1.982 177.394 175.510 -0.164 0.000 1.024 144 N CA 0.966 53.905 53.050 -0.185 0.000 0.852 144 N CB -0.695 37.713 38.487 -0.132 0.000 1.003 144 N HN 0.158 nan 8.380 nan 0.000 0.424 145 R N 0.872 121.290 120.500 -0.138 0.000 2.066 145 R HA 0.037 4.376 4.340 -0.002 0.000 0.232 145 R C 2.046 178.294 176.300 -0.087 0.000 1.131 145 R CA 1.188 57.257 56.100 -0.052 0.000 0.955 145 R CB -0.284 30.045 30.300 0.048 0.000 0.851 145 R HN 0.170 nan 8.270 nan 0.000 0.432 146 A N 1.631 124.251 122.820 -0.334 0.000 1.917 146 A HA -0.231 4.088 4.320 -0.002 0.000 0.219 146 A C 2.026 179.462 177.584 -0.248 0.000 1.182 146 A CA 1.887 53.510 52.037 -0.691 0.000 0.633 146 A CB -0.380 17.860 19.000 -1.267 0.000 0.819 146 A HN 0.363 nan 8.150 nan 0.000 0.448 147 K N -0.706 119.602 120.400 -0.154 0.000 2.057 147 K HA -0.136 4.183 4.320 -0.002 0.000 0.207 147 K C 2.293 178.890 176.600 -0.005 0.000 1.049 147 K CA 1.461 57.741 56.287 -0.011 0.000 0.931 147 K CB -0.215 32.273 32.500 -0.020 0.000 0.714 147 K HN 0.425 nan 8.250 nan 0.000 0.440 148 R N 0.582 121.044 120.500 -0.063 0.000 2.073 148 R HA -0.107 4.232 4.340 -0.002 0.000 0.234 148 R C 2.356 178.719 176.300 0.105 0.000 1.134 148 R CA 1.398 57.434 56.100 -0.106 0.000 0.952 148 R CB -0.530 29.528 30.300 -0.404 0.000 0.850 148 R HN 0.021 nan 8.270 nan 0.000 0.433 149 V N 1.443 121.475 119.914 0.198 0.000 2.307 149 V HA -0.223 3.896 4.120 -0.002 0.000 0.245 149 V C 2.296 178.520 176.094 0.217 0.000 1.045 149 V CA 1.660 64.102 62.300 0.236 0.000 1.024 149 V CB -0.410 31.662 31.823 0.416 0.000 0.651 149 V HN 0.270 nan 8.190 nan 0.000 0.449 150 I N 0.117 120.883 120.570 0.327 0.000 2.208 150 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 150 I C 2.546 178.805 176.117 0.238 0.000 1.097 150 I CA 1.947 63.469 61.300 0.371 0.000 1.363 150 I CB -0.656 37.506 38.000 0.269 0.000 1.051 150 I HN 0.312 nan 8.210 nan 0.000 0.413 151 T N -0.032 114.602 114.554 0.134 0.000 2.788 151 T HA -0.151 4.199 4.350 -0.002 0.000 0.268 151 T C 1.884 176.602 174.700 0.029 0.000 1.044 151 T CA 1.913 64.057 62.100 0.074 0.000 1.139 151 T CB -0.273 68.619 68.868 0.040 0.000 0.867 151 T HN 0.398 nan 8.240 nan 0.000 0.454 152 T N 1.519 116.078 114.554 0.009 0.000 2.708 152 T HA -0.022 4.327 4.350 -0.002 0.000 0.266 152 T C 1.605 176.182 174.700 -0.206 0.000 1.037 152 T CA 1.131 63.147 62.100 -0.141 0.000 1.146 152 T CB -0.592 68.166 68.868 -0.183 0.000 0.865 152 T HN 0.385 nan 8.240 nan 0.000 0.435 153 F N 1.003 120.907 119.950 -0.078 0.000 2.134 153 F HA -0.049 4.478 4.527 -0.001 0.000 0.299 153 F C 2.828 178.506 175.800 -0.204 0.000 1.097 153 F CA 0.918 58.844 58.000 -0.122 0.000 1.264 153 F CB -0.144 38.886 39.000 0.049 0.000 1.001 153 F HN -0.035 nan 8.300 nan 0.000 0.479 154 R N 0.117 120.699 120.500 0.137 0.000 2.073 154 R HA -0.160 4.179 4.340 -0.002 0.000 0.234 154 R C 2.206 178.436 176.300 -0.116 0.000 1.134 154 R CA 2.077 58.223 56.100 0.077 0.000 0.952 154 R CB -0.462 29.907 30.300 0.115 0.000 0.850 154 R HN 0.358 nan 8.270 nan 0.000 0.433 155 T N -4.330 110.134 114.554 -0.151 0.000 3.037 155 T HA 0.177 4.526 4.350 -0.002 0.000 0.251 155 T C 1.298 175.812 174.700 -0.310 0.000 1.079 155 T CA 0.541 62.528 62.100 -0.189 0.000 1.067 155 T CB 0.696 69.503 68.868 -0.102 0.000 0.948 155 T HN 0.409 nan 8.240 nan 0.000 0.496 156 G N 1.774 110.324 108.800 -0.416 0.000 2.168 156 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.257 156 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.257 156 G C 0.282 174.946 174.900 -0.392 0.000 0.997 156 G CA 0.932 45.760 45.100 -0.454 0.000 0.708 156 G HN 1.228 nan 8.290 nan 0.000 0.520 157 T N -4.761 109.598 114.554 -0.325 0.000 2.883 157 T HA 0.595 4.944 4.350 -0.002 0.000 0.284 157 T C 0.382 174.929 174.700 -0.255 0.000 1.041 157 T CA -0.426 61.515 62.100 -0.264 0.000 1.007 157 T CB 1.296 70.116 68.868 -0.080 0.000 1.220 157 T HN 0.287 nan 8.240 nan 0.000 0.552 158 W N 0.175 121.473 121.300 -0.002 0.000 3.325 158 W HA 0.258 4.917 4.660 -0.001 0.000 0.370 158 W C 0.775 177.353 176.519 0.098 0.000 1.169 158 W CA -0.595 56.783 57.345 0.056 0.000 1.874 158 W CB 0.052 29.527 29.460 0.024 0.000 1.076 158 W HN 0.707 nan 8.180 nan 0.000 0.684 159 D N 0.951 121.481 120.400 0.216 0.000 2.203 159 D HA -0.229 4.410 4.640 -0.002 0.000 0.199 159 D C 2.148 178.515 176.300 0.113 0.000 0.997 159 D CA 1.683 55.767 54.000 0.139 0.000 0.863 159 D CB -0.458 40.383 40.800 0.069 0.000 0.928 159 D HN 0.217 nan 8.370 nan 0.000 0.458 160 A N -0.911 121.978 122.820 0.116 0.000 2.206 160 A HA -0.053 4.266 4.320 -0.002 0.000 0.211 160 A C 1.157 178.629 177.584 -0.187 0.000 1.158 160 A CA 0.423 52.430 52.037 -0.051 0.000 0.761 160 A CB -0.355 18.574 19.000 -0.118 0.000 0.801 160 A HN 0.253 nan 8.150 nan 0.000 0.473 161 Y N -0.316 120.046 120.300 0.103 0.000 2.467 161 Y HA 0.267 4.816 4.550 -0.002 0.000 0.250 161 Y C 0.982 176.901 175.900 0.032 0.000 1.155 161 Y CA 0.021 58.166 58.100 0.074 0.000 1.249 161 Y CB 0.389 38.917 38.460 0.112 0.000 1.146 161 Y HN 0.101 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.486 120.400 0.143 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.335 56.287 0.080 0.000 0.838 162 K CB 0.000 32.551 32.500 0.085 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543