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 157l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFAAALAA LAAKRWDEAA 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 0.000 175.751 176.300 -0.915 0.000 1.140 1 M CA 0.000 54.764 55.300 -0.892 0.000 0.988 1 M CB 0.000 31.698 32.600 -1.504 0.000 1.302 2 N N 1.733 119.973 118.700 -0.767 0.000 3.020 2 N HA 0.468 5.207 4.740 -0.001 0.000 0.248 2 N C -0.058 175.267 175.510 -0.308 0.000 1.480 2 N CA -0.627 52.191 53.050 -0.388 0.000 0.874 2 N CB 0.276 38.706 38.487 -0.096 0.000 1.433 2 N HN 0.608 nan 8.380 nan 0.000 0.530 3 I N -0.246 120.274 120.570 -0.083 0.000 2.185 3 I HA -0.111 4.058 4.170 -0.001 0.000 0.246 3 I C 1.169 177.135 176.117 -0.251 0.000 1.088 3 I CA 1.617 62.826 61.300 -0.151 0.000 1.347 3 I CB -0.463 37.419 38.000 -0.198 0.000 1.041 3 I HN 0.609 nan 8.210 nan 0.000 0.415 4 F N 0.727 120.594 119.950 -0.138 0.000 2.146 4 F HA -0.135 4.392 4.527 -0.001 0.000 0.298 4 F C 2.514 178.354 175.800 0.068 0.000 1.096 4 F CA 1.679 59.646 58.000 -0.056 0.000 1.275 4 F CB -0.590 38.360 39.000 -0.083 0.000 1.008 4 F HN 0.115 nan 8.300 nan 0.000 0.480 5 E N -0.202 120.059 120.200 0.102 0.000 2.106 5 E HA -0.233 4.116 4.350 -0.001 0.000 0.192 5 E C 2.221 178.764 176.600 -0.095 0.000 0.984 5 E CA 1.057 57.446 56.400 -0.018 0.000 0.806 5 E CB -0.232 29.375 29.700 -0.156 0.000 0.750 5 E HN 0.402 nan 8.360 nan 0.000 0.458 6 M N 0.634 120.099 119.600 -0.226 0.000 2.086 6 M HA -0.191 4.288 4.480 -0.001 0.000 0.261 6 M C 2.043 178.281 176.300 -0.103 0.000 1.067 6 M CA 1.508 56.622 55.300 -0.311 0.000 1.116 6 M CB 0.034 32.407 32.600 -0.380 0.000 1.348 6 M HN 0.123 nan 8.290 nan 0.000 0.407 7 L N -0.442 120.744 121.223 -0.062 0.000 2.156 7 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 7 L C 2.574 179.409 176.870 -0.058 0.000 1.095 7 L CA 0.883 55.684 54.840 -0.065 0.000 0.770 7 L CB -0.535 41.419 42.059 -0.176 0.000 0.914 7 L HN 0.313 nan 8.230 nan 0.000 0.439 8 R N 0.832 121.328 120.500 -0.005 0.000 2.120 8 R HA -0.132 4.208 4.340 -0.001 0.000 0.234 8 R C 1.973 178.246 176.300 -0.045 0.000 1.123 8 R CA 1.565 57.600 56.100 -0.109 0.000 0.975 8 R CB -0.440 29.847 30.300 -0.021 0.000 0.866 8 R HN 0.285 nan 8.270 nan 0.000 0.446 9 I N 0.280 120.862 120.570 0.021 0.000 2.286 9 I HA -0.199 3.970 4.170 -0.001 0.000 0.245 9 I C 1.389 177.555 176.117 0.082 0.000 1.104 9 I CA 1.363 62.703 61.300 0.068 0.000 1.397 9 I CB -0.251 37.848 38.000 0.164 0.000 1.072 9 I HN 0.169 nan 8.210 nan 0.000 0.417 10 D N 0.492 120.965 120.400 0.121 0.000 2.178 10 D HA -0.128 4.511 4.640 -0.001 0.000 0.202 10 D C 2.032 178.378 176.300 0.076 0.000 0.974 10 D CA 1.074 55.148 54.000 0.124 0.000 0.841 10 D CB -0.016 40.891 40.800 0.178 0.000 0.953 10 D HN 0.372 nan 8.370 nan 0.000 0.478 11 E N -0.009 120.211 120.200 0.034 0.000 2.307 11 E HA 0.230 4.579 4.350 -0.001 0.000 0.195 11 E C 1.358 177.958 176.600 -0.001 0.000 0.975 11 E CA 0.462 56.892 56.400 0.050 0.000 0.878 11 E CB 0.839 30.579 29.700 0.067 0.000 0.845 11 E HN 0.176 nan 8.360 nan 0.000 0.488 12 G N 1.716 110.486 108.800 -0.050 0.000 2.782 12 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.228 12 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.228 12 G C -0.952 173.890 174.900 -0.097 0.000 1.372 12 G CA -0.138 44.915 45.100 -0.077 0.000 0.862 12 G HN 0.185 nan 8.290 nan 0.000 0.547 13 L N -0.155 121.010 121.223 -0.096 0.000 2.438 13 L HA 0.889 5.228 4.340 -0.001 0.000 0.270 13 L C -0.139 176.690 176.870 -0.069 0.000 0.972 13 L CA -0.684 54.114 54.840 -0.071 0.000 0.831 13 L CB 1.732 43.750 42.059 -0.068 0.000 1.273 13 L HN 0.800 nan 8.230 nan 0.000 0.405 14 R N 5.782 126.273 120.500 -0.016 0.000 2.538 14 R HA 0.455 4.794 4.340 -0.001 0.000 0.292 14 R C -0.218 176.152 176.300 0.116 0.000 1.008 14 R CA -0.667 55.436 56.100 0.005 0.000 0.896 14 R CB 1.833 32.050 30.300 -0.137 0.000 1.187 14 R HN 0.731 nan 8.270 nan 0.000 0.440 15 L N 1.658 122.927 121.223 0.077 0.000 2.607 15 L HA 0.130 4.469 4.340 -0.001 0.000 0.228 15 L C 0.309 177.234 176.870 0.091 0.000 1.123 15 L CA 0.342 55.229 54.840 0.077 0.000 0.890 15 L CB -0.128 41.957 42.059 0.042 0.000 1.103 15 L HN 0.394 nan 8.230 nan 0.000 0.468 16 K N 0.481 120.957 120.400 0.127 0.000 2.371 16 K HA 0.412 4.731 4.320 -0.001 0.000 0.251 16 K C -0.397 176.328 176.600 0.208 0.000 0.934 16 K CA -0.533 55.828 56.287 0.124 0.000 0.798 16 K CB 1.385 33.934 32.500 0.082 0.000 1.204 16 K HN -0.091 nan 8.250 nan 0.000 0.427 17 I N 4.847 125.498 120.570 0.136 0.000 2.989 17 I HA -0.081 4.088 4.170 -0.001 0.000 0.311 17 I C -0.272 175.983 176.117 0.230 0.000 1.221 17 I CA 0.846 62.212 61.300 0.111 0.000 1.449 17 I CB -0.349 37.645 38.000 -0.009 0.000 1.325 17 I HN 0.762 nan 8.210 nan 0.000 0.557 18 Y N 4.584 124.994 120.300 0.183 0.000 2.689 18 Y HA 0.635 5.184 4.550 -0.001 0.000 0.333 18 Y C -1.221 174.802 175.900 0.205 0.000 1.190 18 Y CA -1.605 56.600 58.100 0.174 0.000 1.063 18 Y CB 0.961 39.481 38.460 0.099 0.000 1.294 18 Y HN 0.233 nan 8.280 nan 0.000 0.466 19 K N 2.327 122.860 120.400 0.222 0.000 2.185 19 K HA 0.216 4.535 4.320 -0.001 0.000 0.269 19 K C -0.947 175.742 176.600 0.149 0.000 0.987 19 K CA -0.836 55.459 56.287 0.012 0.000 0.865 19 K CB 1.200 33.651 32.500 -0.083 0.000 1.090 19 K HN 0.836 nan 8.250 nan 0.000 0.450 20 D N 0.929 121.342 120.400 0.021 0.000 2.414 20 D HA -0.076 4.563 4.640 -0.001 0.000 0.259 20 D C 1.183 177.499 176.300 0.025 0.000 1.269 20 D CA -0.176 53.900 54.000 0.126 0.000 1.028 20 D CB 0.277 41.139 40.800 0.103 0.000 1.093 20 D HN 0.571 nan 8.370 nan 0.000 0.545 21 T N -2.488 112.090 114.554 0.040 0.000 2.849 21 T HA -0.181 4.168 4.350 -0.001 0.000 0.270 21 T C 1.079 175.720 174.700 -0.099 0.000 1.066 21 T CA 1.107 63.200 62.100 -0.012 0.000 1.130 21 T CB -0.295 68.583 68.868 0.017 0.000 0.864 21 T HN 0.453 nan 8.240 nan 0.000 0.481 22 E N 0.940 121.022 120.200 -0.197 0.000 2.489 22 E HA 0.231 4.580 4.350 -0.001 0.000 0.193 22 E C 1.666 177.895 176.600 -0.619 0.000 1.057 22 E CA 0.584 56.738 56.400 -0.410 0.000 0.866 22 E CB 0.004 29.357 29.700 -0.577 0.000 0.916 22 E HN 0.778 nan 8.360 nan 0.000 0.500 23 G N 1.040 109.568 108.800 -0.454 0.000 2.141 23 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.231 23 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.231 23 G C -0.306 174.302 174.900 -0.488 0.000 0.984 23 G CA -0.156 44.694 45.100 -0.417 0.000 0.660 23 G HN 0.128 nan 8.290 nan 0.000 0.525 24 Y N -0.262 119.925 120.300 -0.189 0.000 2.352 24 Y HA 0.666 5.215 4.550 -0.001 0.000 0.326 24 Y C 0.605 176.355 175.900 -0.250 0.000 1.166 24 Y CA -2.174 55.785 58.100 -0.235 0.000 1.182 24 Y CB 0.504 38.894 38.460 -0.117 0.000 1.216 24 Y HN 0.137 nan 8.280 nan 0.000 0.474 25 Y N 1.307 121.657 120.300 0.084 0.000 2.544 25 Y HA 0.294 4.843 4.550 -0.001 0.000 0.330 25 Y C 0.635 176.451 175.900 -0.140 0.000 1.136 25 Y CA -0.010 58.053 58.100 -0.061 0.000 1.417 25 Y CB 0.160 38.605 38.460 -0.024 0.000 1.229 25 Y HN 0.516 nan 8.280 nan 0.000 0.532 26 T N 4.479 118.930 114.554 -0.173 0.000 2.865 26 T HA 0.738 5.088 4.350 -0.001 0.000 0.294 26 T C -1.166 173.298 174.700 -0.393 0.000 1.119 26 T CA -0.746 61.157 62.100 -0.329 0.000 1.007 26 T CB 2.155 70.686 68.868 -0.562 0.000 1.225 26 T HN 0.520 nan 8.240 nan 0.000 0.515 27 I N -0.612 119.908 120.570 -0.083 0.000 3.093 27 I HA 0.566 4.735 4.170 -0.001 0.000 0.308 27 I C 0.415 176.700 176.117 0.279 0.000 1.303 27 I CA 0.279 61.656 61.300 0.129 0.000 0.975 27 I CB 1.620 39.691 38.000 0.118 0.000 1.286 27 I HN 0.936 nan 8.210 nan 0.000 0.459 28 G N 4.614 113.585 108.800 0.286 0.000 2.509 28 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.259 28 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.259 28 G C -0.240 174.765 174.900 0.175 0.000 1.169 28 G CA 0.174 45.386 45.100 0.188 0.000 0.953 28 G HN 0.740 nan 8.290 nan 0.000 0.563 29 I N 2.689 123.313 120.570 0.090 0.000 2.318 29 I HA 0.466 4.635 4.170 -0.001 0.000 0.285 29 I C 1.405 177.647 176.117 0.207 0.000 1.127 29 I CA 0.690 61.957 61.300 -0.055 0.000 1.243 29 I CB 0.178 37.804 38.000 -0.623 0.000 1.498 29 I HN 1.845 nan 8.210 nan 0.000 0.535 30 G N 2.913 111.904 108.800 0.318 0.000 2.249 30 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.273 30 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.273 30 G C 0.128 175.203 174.900 0.291 0.000 1.036 30 G CA 0.046 45.376 45.100 0.383 0.000 0.824 30 G HN 0.763 nan 8.290 nan 0.000 0.504 31 H N -0.418 118.757 119.070 0.174 0.000 2.934 31 H HA 0.510 5.065 4.556 -0.001 0.000 0.273 31 H C 0.718 176.051 175.328 0.009 0.000 1.121 31 H CA -0.753 55.341 56.048 0.077 0.000 1.451 31 H CB 0.435 30.257 29.762 0.101 0.000 1.469 31 H HN 0.399 nan 8.280 nan 0.000 0.476 32 L N 5.585 126.564 121.223 -0.406 0.000 2.455 32 L HA 0.058 4.397 4.340 -0.001 0.000 0.272 32 L C -0.129 176.578 176.870 -0.272 0.000 1.174 32 L CA 0.470 55.154 54.840 -0.261 0.000 0.869 32 L CB 0.305 42.234 42.059 -0.216 0.000 1.130 32 L HN 0.861 nan 8.230 nan 0.000 0.474 33 L N 2.973 124.147 121.223 -0.083 0.000 2.269 33 L HA 0.254 4.593 4.340 -0.001 0.000 0.200 33 L C 0.820 177.672 176.870 -0.029 0.000 1.069 33 L CA 0.705 55.539 54.840 -0.010 0.000 0.804 33 L CB 0.026 42.117 42.059 0.053 0.000 0.987 33 L HN 0.792 nan 8.230 nan 0.000 0.468 34 T N -1.925 112.623 114.554 -0.012 0.000 2.830 34 T HA 0.224 4.573 4.350 -0.001 0.000 0.322 34 T C -0.419 174.219 174.700 -0.103 0.000 1.501 34 T CA -0.626 61.449 62.100 -0.042 0.000 1.036 34 T CB 1.653 70.536 68.868 0.024 0.000 1.379 34 T HN -0.029 nan 8.240 nan 0.000 0.493 35 K N 0.952 121.215 120.400 -0.228 0.000 2.374 35 K HA 0.210 4.529 4.320 -0.001 0.000 0.196 35 K C 0.875 177.422 176.600 -0.087 0.000 1.023 35 K CA -0.108 55.923 56.287 -0.427 0.000 1.103 35 K CB 0.485 32.609 32.500 -0.626 0.000 0.848 35 K HN 0.480 nan 8.250 nan 0.000 0.528 36 S N 2.016 117.720 115.700 0.006 0.000 2.576 36 S HA 0.115 4.584 4.470 -0.001 0.000 0.276 36 S C -1.877 172.823 174.600 0.167 0.000 1.339 36 S CA -1.238 57.005 58.200 0.071 0.000 1.039 36 S CB 0.718 63.953 63.200 0.058 0.000 0.902 36 S HN -0.050 nan 8.310 nan 0.000 0.516 37 P HA 0.141 nan 4.420 nan 0.000 0.253 37 P C -0.144 177.324 177.300 0.280 0.000 1.260 37 P CA 0.082 63.282 63.100 0.167 0.000 0.800 37 P CB -0.039 31.718 31.700 0.094 0.000 1.162 38 S N 0.295 116.142 115.700 0.245 0.000 2.457 38 S HA 0.249 4.718 4.470 -0.001 0.000 0.289 38 S C 0.937 175.577 174.600 0.066 0.000 1.163 38 S CA -0.691 57.606 58.200 0.161 0.000 1.078 38 S CB 0.458 63.701 63.200 0.072 0.000 0.987 38 S HN -0.138 nan 8.310 nan 0.000 0.482 39 L N 5.724 126.909 121.223 -0.062 0.000 2.093 39 L HA 0.017 4.357 4.340 -0.001 0.000 0.208 39 L C 1.970 178.706 176.870 -0.223 0.000 1.085 39 L CA 1.771 56.382 54.840 -0.381 0.000 0.755 39 L CB -0.708 41.182 42.059 -0.281 0.000 0.904 39 L HN 0.728 nan 8.230 nan 0.000 0.435 40 N N -0.073 118.566 118.700 -0.101 0.000 2.223 40 N HA -0.142 4.598 4.740 -0.001 0.000 0.185 40 N C 1.797 177.268 175.510 -0.065 0.000 1.016 40 N CA 1.372 54.378 53.050 -0.073 0.000 0.863 40 N CB -0.228 38.238 38.487 -0.035 0.000 0.983 40 N HN 0.496 nan 8.380 nan 0.000 0.429 41 A N 1.334 124.125 122.820 -0.048 0.000 1.930 41 A HA 0.049 4.368 4.320 -0.001 0.000 0.217 41 A C 2.438 179.995 177.584 -0.045 0.000 1.175 41 A CA 1.691 53.713 52.037 -0.026 0.000 0.627 41 A CB -0.655 18.350 19.000 0.008 0.000 0.815 41 A HN 0.312 nan 8.150 nan 0.000 0.443 42 A N -0.054 122.703 122.820 -0.103 0.000 1.877 42 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 42 A C 2.117 179.641 177.584 -0.101 0.000 1.186 42 A CA 1.811 53.775 52.037 -0.122 0.000 0.620 42 A CB -0.448 18.334 19.000 -0.363 0.000 0.822 42 A HN 0.528 nan 8.150 nan 0.000 0.443 43 K N -0.420 119.905 120.400 -0.125 0.000 2.097 43 K HA -0.120 4.199 4.320 -0.001 0.000 0.206 43 K C 2.430 179.004 176.600 -0.043 0.000 1.049 43 K CA 1.378 57.617 56.287 -0.080 0.000 0.933 43 K CB -0.227 32.225 32.500 -0.079 0.000 0.717 43 K HN 0.480 nan 8.250 nan 0.000 0.442 44 S N 0.987 116.663 115.700 -0.039 0.000 2.382 44 S HA -0.141 4.328 4.470 -0.001 0.000 0.228 44 S C 1.799 176.392 174.600 -0.011 0.000 1.027 44 S CA 1.136 59.324 58.200 -0.021 0.000 0.991 44 S CB -0.028 63.161 63.200 -0.019 0.000 0.823 44 S HN 0.196 nan 8.310 nan 0.000 0.469 45 E N 0.854 121.049 120.200 -0.008 0.000 2.072 45 E HA -0.084 4.265 4.350 -0.001 0.000 0.191 45 E C 2.103 178.715 176.600 0.020 0.000 0.985 45 E CA 0.847 57.253 56.400 0.010 0.000 0.801 45 E CB -0.629 29.083 29.700 0.020 0.000 0.750 45 E HN 0.496 nan 8.360 nan 0.000 0.452 46 L N 2.013 123.243 121.223 0.011 0.000 2.042 46 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 46 L C 1.476 178.348 176.870 0.003 0.000 1.076 46 L CA 1.926 56.775 54.840 0.016 0.000 0.749 46 L CB -0.474 41.587 42.059 0.003 0.000 0.893 46 L HN -0.094 nan 8.230 nan 0.000 0.432 47 D N -0.289 120.109 120.400 -0.004 0.000 2.117 47 D HA -0.233 4.406 4.640 -0.001 0.000 0.197 47 D C 2.134 178.432 176.300 -0.002 0.000 0.987 47 D CA 1.596 55.593 54.000 -0.005 0.000 0.829 47 D CB -0.135 40.661 40.800 -0.008 0.000 0.961 47 D HN 0.435 nan 8.370 nan 0.000 0.460 48 K N 0.663 121.064 120.400 0.001 0.000 2.057 48 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 48 K C 1.927 178.530 176.600 0.005 0.000 1.049 48 K CA 1.425 57.714 56.287 0.004 0.000 0.931 48 K CB -0.065 32.439 32.500 0.007 0.000 0.714 48 K HN 0.042 nan 8.250 nan 0.000 0.440 49 A N 0.764 123.589 122.820 0.008 0.000 1.968 49 A HA -0.049 4.270 4.320 -0.001 0.000 0.217 49 A C 1.927 179.497 177.584 -0.023 0.000 1.169 49 A CA 1.039 53.075 52.037 -0.003 0.000 0.638 49 A CB -0.259 18.738 19.000 -0.005 0.000 0.812 49 A HN 0.307 nan 8.150 nan 0.000 0.446 50 I N -1.697 118.862 120.570 -0.019 0.000 2.585 50 I HA 0.136 4.305 4.170 -0.001 0.000 0.254 50 I C 1.847 177.958 176.117 -0.009 0.000 1.129 50 I CA 1.388 62.677 61.300 -0.018 0.000 1.455 50 I CB -1.393 36.599 38.000 -0.013 0.000 1.111 50 I HN 0.520 nan 8.210 nan 0.000 0.433 51 G N 2.362 111.158 108.800 -0.006 0.000 2.134 51 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.209 51 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.209 51 G C 0.379 175.277 174.900 -0.003 0.000 0.993 51 G CA 0.306 45.404 45.100 -0.004 0.000 0.669 51 G HN 0.591 nan 8.290 nan 0.000 0.519 52 R N -1.830 118.668 120.500 -0.004 0.000 2.733 52 R HA 0.534 4.873 4.340 -0.001 0.000 0.272 52 R C -1.160 175.137 176.300 -0.004 0.000 1.029 52 R CA -0.949 55.149 56.100 -0.003 0.000 0.888 52 R CB 0.173 30.472 30.300 -0.002 0.000 1.251 52 R HN 0.005 nan 8.270 nan 0.000 0.464 53 N N 0.610 119.307 118.700 -0.004 0.000 2.402 53 N HA 0.045 4.784 4.740 -0.001 0.000 0.259 53 N C 0.554 176.061 175.510 -0.005 0.000 1.167 53 N CA 0.320 53.367 53.050 -0.005 0.000 0.949 53 N CB 1.273 39.757 38.487 -0.005 0.000 1.212 53 N HN 0.670 nan 8.380 nan 0.000 0.493 54 T N -0.101 114.449 114.554 -0.006 0.000 3.051 54 T HA 0.071 4.420 4.350 -0.001 0.000 0.255 54 T C 0.907 175.605 174.700 -0.005 0.000 1.085 54 T CA -0.039 62.059 62.100 -0.004 0.000 1.109 54 T CB -0.061 68.806 68.868 -0.002 0.000 0.921 54 T HN 0.491 nan 8.240 nan 0.000 0.488 55 N N 0.856 119.550 118.700 -0.010 0.000 2.708 55 N HA -0.175 4.564 4.740 -0.001 0.000 0.251 55 N C 0.984 176.487 175.510 -0.011 0.000 1.123 55 N CA 1.526 54.569 53.050 -0.011 0.000 0.739 55 N CB -1.544 36.939 38.487 -0.006 0.000 1.113 55 N HN 1.083 nan 8.380 nan 0.000 0.561 56 G N -3.082 105.710 108.800 -0.014 0.000 2.162 56 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.260 56 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.260 56 G C -0.090 174.818 174.900 0.012 0.000 0.976 56 G CA 0.428 45.521 45.100 -0.012 0.000 0.655 56 G HN 0.715 nan 8.290 nan 0.000 0.533 57 V N 1.774 121.696 119.914 0.014 0.000 2.604 57 V HA 0.806 4.926 4.120 -0.001 0.000 0.305 57 V C 0.511 176.619 176.094 0.022 0.000 1.043 57 V CA -0.387 61.928 62.300 0.025 0.000 0.888 57 V CB 1.850 33.685 31.823 0.020 0.000 0.995 57 V HN 0.691 nan 8.190 nan 0.000 0.429 58 I N 0.874 121.462 120.570 0.030 0.000 3.239 58 I HA 0.878 5.048 4.170 -0.001 0.000 0.314 58 I C 0.207 176.338 176.117 0.024 0.000 1.126 58 I CA -0.660 60.654 61.300 0.024 0.000 0.973 58 I CB 2.470 40.485 38.000 0.026 0.000 1.252 58 I HN 0.643 nan 8.210 nan 0.000 0.463 59 T N -1.265 113.301 114.554 0.019 0.000 2.862 59 T HA 0.331 4.680 4.350 -0.001 0.000 0.276 59 T C 0.753 175.466 174.700 0.022 0.000 0.974 59 T CA -0.431 61.680 62.100 0.018 0.000 0.966 59 T CB 1.794 70.669 68.868 0.013 0.000 1.072 59 T HN 0.886 nan 8.240 nan 0.000 0.538 60 K N 0.000 120.412 120.400 0.019 0.000 2.026 60 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 60 K C 1.688 178.306 176.600 0.029 0.000 1.048 60 K CA 1.774 58.074 56.287 0.021 0.000 0.929 60 K CB -0.457 32.052 32.500 0.014 0.000 0.713 60 K HN 0.630 nan 8.250 nan 0.000 0.439 61 D N 0.662 121.076 120.400 0.022 0.000 2.133 61 D HA -0.158 4.481 4.640 -0.001 0.000 0.195 61 D C 1.641 177.959 176.300 0.031 0.000 0.997 61 D CA 1.325 55.339 54.000 0.024 0.000 0.840 61 D CB 0.067 40.875 40.800 0.014 0.000 0.947 61 D HN 0.341 nan 8.370 nan 0.000 0.452 62 E N -0.145 120.070 120.200 0.025 0.000 2.072 62 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 62 E C 2.085 178.705 176.600 0.032 0.000 0.985 62 E CA 0.935 57.347 56.400 0.020 0.000 0.801 62 E CB -0.071 29.636 29.700 0.011 0.000 0.750 62 E HN 0.235 nan 8.360 nan 0.000 0.452 63 A N 1.335 124.182 122.820 0.044 0.000 1.933 63 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 63 A C 1.872 179.527 177.584 0.118 0.000 1.175 63 A CA 1.512 53.587 52.037 0.065 0.000 0.628 63 A CB -0.386 18.647 19.000 0.055 0.000 0.814 63 A HN 0.155 nan 8.150 nan 0.000 0.444 64 E N -0.667 119.605 120.200 0.120 0.000 2.204 64 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 64 E C 1.995 178.714 176.600 0.199 0.000 0.989 64 E CA 1.209 57.728 56.400 0.198 0.000 0.824 64 E CB -0.052 29.736 29.700 0.146 0.000 0.756 64 E HN 0.675 nan 8.360 nan 0.000 0.477 65 K N 0.884 121.354 120.400 0.116 0.000 2.103 65 K HA -0.052 4.268 4.320 -0.001 0.000 0.204 65 K C 1.967 178.629 176.600 0.104 0.000 1.052 65 K CA 0.572 56.912 56.287 0.089 0.000 0.945 65 K CB 0.097 32.622 32.500 0.041 0.000 0.722 65 K HN 0.063 nan 8.250 nan 0.000 0.443 66 L N 0.329 121.599 121.223 0.077 0.000 2.083 66 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 66 L C 2.339 179.357 176.870 0.247 0.000 1.083 66 L CA 0.887 55.744 54.840 0.027 0.000 0.752 66 L CB -0.479 41.487 42.059 -0.154 0.000 0.899 66 L HN 0.230 nan 8.230 nan 0.000 0.433 67 F N 1.492 121.536 119.950 0.158 0.000 2.102 67 F HA -0.189 4.337 4.527 -0.001 0.000 0.298 67 F C 2.468 178.457 175.800 0.314 0.000 1.105 67 F CA 1.418 59.584 58.000 0.277 0.000 1.239 67 F CB -0.548 38.604 39.000 0.253 0.000 0.991 67 F HN 0.109 nan 8.300 nan 0.000 0.474 68 N N 0.479 119.344 118.700 0.276 0.000 2.104 68 N HA -0.207 4.533 4.740 -0.001 0.000 0.190 68 N C 1.860 177.458 175.510 0.146 0.000 1.024 68 N CA 1.589 54.758 53.050 0.199 0.000 0.853 68 N CB -0.522 38.040 38.487 0.125 0.000 1.008 68 N HN 0.522 nan 8.380 nan 0.000 0.424 69 Q N 0.369 120.254 119.800 0.142 0.000 2.124 69 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 69 Q C 1.117 177.191 176.000 0.123 0.000 0.977 69 Q CA 1.099 56.967 55.803 0.108 0.000 0.850 69 Q CB 0.042 28.832 28.738 0.086 0.000 0.901 69 Q HN 0.328 nan 8.270 nan 0.000 0.429 70 D N -0.315 120.207 120.400 0.204 0.000 2.144 70 D HA -0.101 4.538 4.640 -0.001 0.000 0.200 70 D C 1.941 178.367 176.300 0.211 0.000 0.978 70 D CA 0.773 54.905 54.000 0.221 0.000 0.833 70 D CB -0.047 40.965 40.800 0.354 0.000 0.961 70 D HN 0.042 nan 8.370 nan 0.000 0.470 71 V N 1.006 121.000 119.914 0.133 0.000 2.358 71 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 71 V C 2.094 178.168 176.094 -0.033 0.000 1.047 71 V CA 1.775 64.032 62.300 -0.072 0.000 1.035 71 V CB -0.427 31.020 31.823 -0.626 0.000 0.658 71 V HN 0.077 nan 8.190 nan 0.000 0.452 72 D N 0.070 120.478 120.400 0.013 0.000 2.123 72 D HA -0.175 4.464 4.640 -0.001 0.000 0.196 72 D C 2.102 178.407 176.300 0.007 0.000 0.992 72 D CA 1.577 55.590 54.000 0.022 0.000 0.833 72 D CB -0.126 40.703 40.800 0.049 0.000 0.954 72 D HN 0.400 nan 8.370 nan 0.000 0.455 73 A N 0.248 123.080 122.820 0.021 0.000 1.898 73 A HA 0.083 4.403 4.320 -0.001 0.000 0.216 73 A C 2.329 179.904 177.584 -0.014 0.000 1.181 73 A CA 1.919 53.957 52.037 0.002 0.000 0.620 73 A CB -0.966 18.038 19.000 0.006 0.000 0.819 73 A HN 0.301 nan 8.150 nan 0.000 0.442 74 A N -0.400 122.424 122.820 0.007 0.000 1.902 74 A HA -0.022 4.297 4.320 -0.001 0.000 0.217 74 A C 2.230 179.788 177.584 -0.044 0.000 1.181 74 A CA 1.848 53.888 52.037 0.006 0.000 0.623 74 A CB -0.992 18.066 19.000 0.097 0.000 0.818 74 A HN 0.387 nan 8.150 nan 0.000 0.443 75 V N 0.296 120.176 119.914 -0.057 0.000 2.287 75 V HA -0.298 3.821 4.120 -0.001 0.000 0.248 75 V C 2.652 178.656 176.094 -0.150 0.000 1.053 75 V CA 2.325 64.551 62.300 -0.125 0.000 1.027 75 V CB -0.870 30.903 31.823 -0.083 0.000 0.646 75 V HN 0.540 nan 8.190 nan 0.000 0.447 76 R N 0.192 120.640 120.500 -0.087 0.000 2.092 76 R HA -0.080 4.260 4.340 -0.001 0.000 0.231 76 R C 2.488 178.737 176.300 -0.084 0.000 1.119 76 R CA 1.333 57.385 56.100 -0.080 0.000 0.970 76 R CB -0.851 29.422 30.300 -0.044 0.000 0.864 76 R HN 0.597 nan 8.270 nan 0.000 0.440 77 G N 1.696 110.452 108.800 -0.074 0.000 2.446 77 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.217 77 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.217 77 G C 1.482 176.329 174.900 -0.088 0.000 1.168 77 G CA 0.607 45.666 45.100 -0.067 0.000 0.771 77 G HN 0.154 nan 8.290 nan 0.000 0.551 78 I N 0.444 120.937 120.570 -0.129 0.000 2.163 78 I HA -0.172 3.997 4.170 -0.001 0.000 0.243 78 I C 2.577 178.588 176.117 -0.177 0.000 1.085 78 I CA 0.913 62.113 61.300 -0.167 0.000 1.347 78 I CB -0.143 37.672 38.000 -0.308 0.000 1.044 78 I HN 0.122 nan 8.210 nan 0.000 0.408 79 L N -0.172 120.923 121.223 -0.213 0.000 2.376 79 L HA -0.093 4.246 4.340 -0.001 0.000 0.219 79 L C 2.202 179.022 176.870 -0.083 0.000 1.133 79 L CA 0.864 55.608 54.840 -0.159 0.000 0.816 79 L CB -0.416 41.550 42.059 -0.155 0.000 0.933 79 L HN 0.162 nan 8.230 nan 0.000 0.449 80 R N -0.653 119.803 120.500 -0.073 0.000 2.362 80 R HA 0.096 4.435 4.340 -0.001 0.000 0.227 80 R C 0.503 176.782 176.300 -0.035 0.000 0.905 80 R CA -0.154 55.919 56.100 -0.045 0.000 1.067 80 R CB 0.092 30.368 30.300 -0.040 0.000 1.078 80 R HN 0.199 nan 8.270 nan 0.000 0.516 81 N N 0.671 119.348 118.700 -0.039 0.000 2.426 81 N HA 0.113 4.853 4.740 -0.001 0.000 0.275 81 N C 0.439 175.941 175.510 -0.014 0.000 1.019 81 N CA 0.081 53.116 53.050 -0.025 0.000 0.941 81 N CB 1.819 40.290 38.487 -0.027 0.000 1.123 81 N HN 0.001 nan 8.380 nan 0.000 0.486 82 A N 4.302 127.118 122.820 -0.007 0.000 2.070 82 A HA -0.106 4.213 4.320 -0.001 0.000 0.220 82 A C 1.992 179.579 177.584 0.006 0.000 1.159 82 A CA 1.271 53.308 52.037 0.000 0.000 0.656 82 A CB -0.100 18.900 19.000 0.000 0.000 0.800 82 A HN 0.798 nan 8.150 nan 0.000 0.453 83 K N -0.898 119.505 120.400 0.006 0.000 2.211 83 K HA 0.234 4.553 4.320 -0.001 0.000 0.201 83 K C 1.580 178.191 176.600 0.019 0.000 1.052 83 K CA 0.442 56.737 56.287 0.012 0.000 0.973 83 K CB -0.054 32.453 32.500 0.013 0.000 0.766 83 K HN 0.487 nan 8.250 nan 0.000 0.466 84 L N 0.322 121.554 121.223 0.014 0.000 2.249 84 L HA 0.006 4.345 4.340 -0.001 0.000 0.207 84 L C 2.352 179.257 176.870 0.058 0.000 1.090 84 L CA 0.586 55.443 54.840 0.029 0.000 0.802 84 L CB -0.253 41.807 42.059 0.003 0.000 0.947 84 L HN 0.065 nan 8.230 nan 0.000 0.453 85 K N 0.990 121.407 120.400 0.029 0.000 2.020 85 K HA -0.173 4.146 4.320 -0.001 0.000 0.212 85 K C -0.563 176.101 176.600 0.106 0.000 1.050 85 K CA 1.823 58.137 56.287 0.044 0.000 0.929 85 K CB -0.762 31.744 32.500 0.011 0.000 0.714 85 K HN 0.170 nan 8.250 nan 0.000 0.443 86 P HA -0.086 nan 4.420 nan 0.000 0.221 86 P C 1.447 178.800 177.300 0.089 0.000 1.150 86 P CA 0.911 64.055 63.100 0.074 0.000 0.800 86 P CB 0.029 31.755 31.700 0.043 0.000 0.787 87 V N -0.611 119.361 119.914 0.097 0.000 2.270 87 V HA -0.257 3.863 4.120 -0.001 0.000 0.245 87 V C 2.560 178.742 176.094 0.148 0.000 1.043 87 V CA 1.737 64.097 62.300 0.099 0.000 1.014 87 V CB -1.648 30.223 31.823 0.080 0.000 0.645 87 V HN -0.032 nan 8.190 nan 0.000 0.447 88 Y N 1.585 121.912 120.300 0.045 0.000 2.114 88 Y HA -0.315 4.234 4.550 -0.003 0.000 0.282 88 Y C 2.407 178.336 175.900 0.049 0.000 1.165 88 Y CA 2.240 60.371 58.100 0.052 0.000 1.148 88 Y CB -0.375 38.106 38.460 0.036 0.000 0.972 88 Y HN 0.317 nan 8.280 nan 0.000 0.504 89 D N -0.793 119.757 120.400 0.250 0.000 2.182 89 D HA -0.172 4.467 4.640 -0.001 0.000 0.201 89 D C 2.356 178.688 176.300 0.053 0.000 0.986 89 D CA 1.642 55.726 54.000 0.140 0.000 0.847 89 D CB -0.473 40.401 40.800 0.123 0.000 0.942 89 D HN 0.496 nan 8.370 nan 0.000 0.467 90 S N -0.670 115.064 115.700 0.057 0.000 2.527 90 S HA 0.030 4.499 4.470 -0.001 0.000 0.222 90 S C 0.969 175.601 174.600 0.054 0.000 0.985 90 S CA -0.163 58.067 58.200 0.050 0.000 0.921 90 S CB -0.134 63.100 63.200 0.056 0.000 0.772 90 S HN 0.086 nan 8.310 nan 0.000 0.529 91 L N 2.850 124.077 121.223 0.007 0.000 2.399 91 L HA 0.398 4.737 4.340 -0.001 0.000 0.265 91 L C 0.544 177.369 176.870 -0.075 0.000 1.089 91 L CA -0.967 53.873 54.840 0.001 0.000 0.802 91 L CB 0.545 42.577 42.059 -0.046 0.000 1.180 91 L HN 0.370 nan 8.230 nan 0.000 0.454 92 D N 1.017 121.375 120.400 -0.070 0.000 2.377 92 D HA 0.108 4.747 4.640 -0.001 0.000 0.245 92 D C 0.761 176.964 176.300 -0.163 0.000 1.196 92 D CA -0.167 53.773 54.000 -0.100 0.000 0.962 92 D CB 1.491 42.229 40.800 -0.105 0.000 1.127 92 D HN 0.570 nan 8.370 nan 0.000 0.471 93 A N 0.831 123.573 122.820 -0.130 0.000 1.908 93 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 93 A C 2.365 179.844 177.584 -0.175 0.000 1.181 93 A CA 1.675 53.641 52.037 -0.118 0.000 0.627 93 A CB -0.932 18.052 19.000 -0.027 0.000 0.818 93 A HN 0.451 nan 8.150 nan 0.000 0.445 94 V N -0.084 119.659 119.914 -0.286 0.000 2.307 94 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 94 V C 2.601 178.361 176.094 -0.556 0.000 1.045 94 V CA 2.187 64.141 62.300 -0.578 0.000 1.024 94 V CB -0.831 30.522 31.823 -0.783 0.000 0.651 94 V HN 0.527 nan 8.190 nan 0.000 0.449 95 R N -0.189 120.065 120.500 -0.411 0.000 2.115 95 R HA -0.087 4.252 4.340 -0.001 0.000 0.230 95 R C 2.510 178.693 176.300 -0.195 0.000 1.111 95 R CA 1.147 57.061 56.100 -0.309 0.000 0.976 95 R CB -0.330 29.867 30.300 -0.172 0.000 0.870 95 R HN 0.495 nan 8.270 nan 0.000 0.445 96 R N 0.425 120.788 120.500 -0.229 0.000 2.096 96 R HA -0.078 4.261 4.340 -0.001 0.000 0.235 96 R C 2.333 178.583 176.300 -0.082 0.000 1.127 96 R CA 1.317 57.264 56.100 -0.254 0.000 0.968 96 R CB -0.364 29.609 30.300 -0.545 0.000 0.861 96 R HN 0.196 nan 8.270 nan 0.000 0.440 97 A N 1.430 124.175 122.820 -0.126 0.000 1.908 97 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 97 A C 2.399 179.905 177.584 -0.130 0.000 1.181 97 A CA 1.717 53.724 52.037 -0.050 0.000 0.627 97 A CB -0.638 18.425 19.000 0.105 0.000 0.818 97 A HN 0.397 nan 8.150 nan 0.000 0.445 98 A N -0.739 121.875 122.820 -0.344 0.000 1.940 98 A HA -0.052 4.267 4.320 -0.001 0.000 0.219 98 A C 2.112 179.539 177.584 -0.262 0.000 1.176 98 A CA 1.757 53.473 52.037 -0.536 0.000 0.631 98 A CB -0.535 17.580 19.000 -1.475 0.000 0.814 98 A HN 0.603 nan 8.150 nan 0.000 0.446 99 L N -0.179 121.041 121.223 -0.006 0.000 2.056 99 L HA -0.036 4.304 4.340 -0.001 0.000 0.207 99 L C 2.193 179.143 176.870 0.133 0.000 1.078 99 L CA 1.554 56.538 54.840 0.239 0.000 0.749 99 L CB -0.396 41.865 42.059 0.338 0.000 0.901 99 L HN 0.433 nan 8.230 nan 0.000 0.433 100 I N -0.450 120.192 120.570 0.120 0.000 2.315 100 I HA -0.279 3.890 4.170 -0.001 0.000 0.248 100 I C 2.346 178.510 176.117 0.079 0.000 1.117 100 I CA 1.137 62.494 61.300 0.094 0.000 1.404 100 I CB -0.575 37.468 38.000 0.071 0.000 1.071 100 I HN 0.419 nan 8.210 nan 0.000 0.419 101 N N 1.439 120.162 118.700 0.038 0.000 2.069 101 N HA -0.206 4.534 4.740 -0.001 0.000 0.191 101 N C 1.963 177.551 175.510 0.129 0.000 1.031 101 N CA 1.807 54.896 53.050 0.065 0.000 0.852 101 N CB -0.107 38.408 38.487 0.047 0.000 1.018 101 N HN 0.281 nan 8.380 nan 0.000 0.423 102 M N 0.020 119.652 119.600 0.054 0.000 2.108 102 M HA -0.143 4.336 4.480 -0.001 0.000 0.261 102 M C 2.204 178.467 176.300 -0.061 0.000 1.066 102 M CA 1.153 56.407 55.300 -0.076 0.000 1.107 102 M CB -0.148 32.302 32.600 -0.249 0.000 1.356 102 M HN -0.036 nan 8.290 nan 0.000 0.406 103 V N -0.256 119.654 119.914 -0.006 0.000 2.407 103 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 103 V C 2.077 178.207 176.094 0.059 0.000 1.055 103 V CA 1.761 64.059 62.300 -0.003 0.000 1.049 103 V CB -0.807 31.016 31.823 0.000 0.000 0.662 103 V HN 0.381 nan 8.190 nan 0.000 0.455 104 F N 0.670 120.611 119.950 -0.014 0.000 2.126 104 F HA -0.247 4.279 4.527 -0.002 0.000 0.299 104 F C 2.554 178.377 175.800 0.038 0.000 1.096 104 F CA 2.398 60.411 58.000 0.021 0.000 1.255 104 F CB -0.122 38.909 39.000 0.052 0.000 0.997 104 F HN 0.138 nan 8.300 nan 0.000 0.479 105 Q N 0.025 120.000 119.800 0.292 0.000 2.062 105 Q HA -0.152 4.187 4.340 -0.001 0.000 0.196 105 Q C 2.022 178.069 176.000 0.078 0.000 0.967 105 Q CA 1.854 57.790 55.803 0.221 0.000 0.832 105 Q CB -0.073 28.830 28.738 0.274 0.000 0.899 105 Q HN 0.613 nan 8.270 nan 0.000 0.442 106 M N -2.244 117.361 119.600 0.007 0.000 2.337 106 M HA 0.390 4.870 4.480 -0.001 0.000 0.256 106 M C 0.511 176.789 176.300 -0.036 0.000 1.075 106 M CA 0.592 55.880 55.300 -0.020 0.000 1.024 106 M CB 1.135 33.702 32.600 -0.056 0.000 1.429 106 M HN 0.102 nan 8.290 nan 0.000 0.497 107 G N 2.799 111.566 108.800 -0.054 0.000 2.716 107 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.686 107 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.686 107 G C 0.085 174.953 174.900 -0.054 0.000 1.337 107 G CA 0.073 45.138 45.100 -0.058 0.000 0.829 107 G HN 0.707 nan 8.290 nan 0.000 0.599 108 E N -0.138 120.033 120.200 -0.049 0.000 2.150 108 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 108 E C 2.087 178.670 176.600 -0.029 0.000 0.985 108 E CA 1.788 58.161 56.400 -0.045 0.000 0.814 108 E CB -0.262 29.412 29.700 -0.042 0.000 0.752 108 E HN 0.513 nan 8.360 nan 0.000 0.466 109 T N 0.487 115.031 114.554 -0.017 0.000 2.746 109 T HA -0.064 4.286 4.350 -0.001 0.000 0.267 109 T C 1.715 176.432 174.700 0.028 0.000 1.039 109 T CA 1.411 63.514 62.100 0.004 0.000 1.142 109 T CB -0.495 68.374 68.868 0.002 0.000 0.866 109 T HN 0.483 nan 8.240 nan 0.000 0.444 110 G N 0.775 109.589 108.800 0.023 0.000 2.421 110 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.216 110 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.216 110 G C 1.671 176.619 174.900 0.080 0.000 1.171 110 G CA 0.866 46.009 45.100 0.073 0.000 0.775 110 G HN 0.445 nan 8.290 nan 0.000 0.543 111 V N 1.527 121.391 119.914 -0.085 0.000 2.427 111 V HA -0.042 4.077 4.120 -0.001 0.000 0.248 111 V C 3.248 179.318 176.094 -0.040 0.000 1.051 111 V CA 1.648 63.802 62.300 -0.243 0.000 1.048 111 V CB -0.684 30.974 31.823 -0.275 0.000 0.666 111 V HN 0.448 nan 8.190 nan 0.000 0.456 112 A N 0.712 123.539 122.820 0.011 0.000 2.125 112 A HA -0.057 4.262 4.320 -0.001 0.000 0.219 112 A C 2.275 179.918 177.584 0.098 0.000 1.156 112 A CA 1.544 53.605 52.037 0.040 0.000 0.671 112 A CB -0.860 18.152 19.000 0.020 0.000 0.794 112 A HN 0.547 nan 8.150 nan 0.000 0.459 113 G N -1.554 107.349 108.800 0.172 0.000 2.534 113 G HA2 0.061 4.020 3.960 -0.001 0.000 0.217 113 G HA3 0.061 4.020 3.960 -0.001 0.000 0.217 113 G C 0.349 175.373 174.900 0.207 0.000 1.128 113 G CA 0.057 45.265 45.100 0.181 0.000 0.784 113 G HN 0.375 nan 8.290 nan 0.000 0.542 114 F N 1.946 121.876 119.950 -0.032 0.000 2.669 114 F HA 0.506 5.031 4.527 -0.003 0.000 0.353 114 F C 1.825 177.605 175.800 -0.033 0.000 1.192 114 F CA -1.127 56.854 58.000 -0.031 0.000 1.317 114 F CB -0.068 38.901 39.000 -0.052 0.000 1.652 114 F HN 0.145 nan 8.300 nan 0.000 0.608 115 A N 1.504 124.383 122.820 0.097 0.000 1.884 115 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 115 A C 2.506 180.111 177.584 0.035 0.000 1.197 115 A CA 2.210 54.277 52.037 0.051 0.000 0.637 115 A CB -0.930 18.081 19.000 0.019 0.000 0.827 115 A HN 0.534 nan 8.150 nan 0.000 0.450 116 A N -0.563 122.271 122.820 0.024 0.000 1.902 116 A HA 0.176 4.495 4.320 -0.001 0.000 0.217 116 A C 2.526 180.121 177.584 0.019 0.000 1.181 116 A CA 2.241 54.283 52.037 0.009 0.000 0.623 116 A CB -1.048 17.948 19.000 -0.006 0.000 0.818 116 A HN 1.177 nan 8.150 nan 0.000 0.443 117 A N -0.343 122.514 122.820 0.061 0.000 1.930 117 A HA 0.018 4.337 4.320 -0.001 0.000 0.217 117 A C 2.142 179.713 177.584 -0.023 0.000 1.175 117 A CA 1.379 53.441 52.037 0.040 0.000 0.627 117 A CB -0.568 18.509 19.000 0.129 0.000 0.815 117 A HN 0.471 nan 8.150 nan 0.000 0.443 118 L N -0.808 120.417 121.223 0.002 0.000 2.046 118 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 118 L C 3.067 179.921 176.870 -0.028 0.000 1.077 118 L CA 1.072 55.897 54.840 -0.024 0.000 0.747 118 L CB -0.549 41.514 42.059 0.007 0.000 0.896 118 L HN 0.426 nan 8.230 nan 0.000 0.432 119 A N 0.003 122.810 122.820 -0.021 0.000 1.930 119 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 119 A C 2.536 180.081 177.584 -0.065 0.000 1.175 119 A CA 1.596 53.612 52.037 -0.035 0.000 0.627 119 A CB -0.619 18.365 19.000 -0.027 0.000 0.815 119 A HN 0.387 nan 8.150 nan 0.000 0.443 120 A N -0.244 122.535 122.820 -0.068 0.000 1.898 120 A HA -0.010 4.309 4.320 -0.001 0.000 0.216 120 A C 2.168 179.662 177.584 -0.150 0.000 1.181 120 A CA 1.407 53.382 52.037 -0.104 0.000 0.620 120 A CB -0.574 18.384 19.000 -0.069 0.000 0.819 120 A HN 0.459 nan 8.150 nan 0.000 0.442 121 L N -0.809 120.358 121.223 -0.094 0.000 2.046 121 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 121 L C 3.086 179.920 176.870 -0.060 0.000 1.077 121 L CA 1.130 55.953 54.840 -0.028 0.000 0.747 121 L CB -0.497 41.532 42.059 -0.049 0.000 0.896 121 L HN 0.451 nan 8.230 nan 0.000 0.432 122 A N -0.250 122.535 122.820 -0.057 0.000 1.969 122 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 122 A C 2.270 179.784 177.584 -0.117 0.000 1.169 122 A CA 1.495 53.505 52.037 -0.047 0.000 0.635 122 A CB -0.502 18.484 19.000 -0.024 0.000 0.810 122 A HN 0.400 nan 8.150 nan 0.000 0.445 123 A N -1.128 121.588 122.820 -0.173 0.000 2.251 123 A HA 0.294 4.613 4.320 -0.001 0.000 0.209 123 A C 0.925 178.288 177.584 -0.369 0.000 1.187 123 A CA 0.678 52.591 52.037 -0.207 0.000 0.823 123 A CB -0.462 18.437 19.000 -0.169 0.000 0.846 123 A HN 0.490 nan 8.150 nan 0.000 0.486 124 K N -1.022 119.002 120.400 -0.628 0.000 3.192 124 K HA -0.170 4.149 4.320 -0.001 0.000 0.278 124 K C -0.692 175.111 176.600 -1.328 0.000 1.164 124 K CA 0.930 56.402 56.287 -1.359 0.000 0.816 124 K CB -1.504 30.457 32.500 -0.898 0.000 1.256 124 K HN 0.632 nan 8.250 nan 0.000 0.497 125 R N 0.239 120.262 120.500 -0.795 0.000 3.070 125 R HA 0.138 4.478 4.340 -0.001 0.000 0.252 125 R C 0.619 176.768 176.300 -0.252 0.000 1.370 125 R CA -0.459 55.372 56.100 -0.448 0.000 1.482 125 R CB -0.192 29.967 30.300 -0.235 0.000 1.220 125 R HN 0.266 nan 8.270 nan 0.000 0.622 126 W N 0.842 122.140 121.300 -0.002 0.000 2.318 126 W HA -0.198 4.462 4.660 -0.000 0.000 0.313 126 W C 1.090 177.620 176.519 0.018 0.000 1.221 126 W CA 0.521 57.873 57.345 0.012 0.000 1.266 126 W CB -0.032 29.446 29.460 0.030 0.000 1.150 126 W HN 0.379 nan 8.180 nan 0.000 0.496 127 D N 0.170 120.692 120.400 0.203 0.000 2.183 127 D HA -0.134 4.505 4.640 -0.001 0.000 0.203 127 D C 1.793 178.139 176.300 0.076 0.000 0.969 127 D CA 1.365 55.442 54.000 0.128 0.000 0.842 127 D CB -0.566 40.288 40.800 0.089 0.000 0.957 127 D HN 0.342 nan 8.370 nan 0.000 0.484 128 E N 0.866 121.087 120.200 0.036 0.000 2.072 128 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 128 E C 2.129 178.744 176.600 0.026 0.000 0.985 128 E CA 0.972 57.378 56.400 0.010 0.000 0.801 128 E CB -0.079 29.606 29.700 -0.026 0.000 0.750 128 E HN 0.194 nan 8.360 nan 0.000 0.452 129 A N 1.778 124.621 122.820 0.039 0.000 1.908 129 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 129 A C 2.441 180.076 177.584 0.085 0.000 1.181 129 A CA 1.817 53.879 52.037 0.042 0.000 0.627 129 A CB -0.714 18.306 19.000 0.033 0.000 0.818 129 A HN 0.296 nan 8.150 nan 0.000 0.445 130 A N -0.775 122.119 122.820 0.124 0.000 1.902 130 A HA 0.008 4.327 4.320 -0.001 0.000 0.217 130 A C 2.227 179.858 177.584 0.078 0.000 1.181 130 A CA 1.786 53.907 52.037 0.140 0.000 0.623 130 A CB -0.854 18.236 19.000 0.151 0.000 0.818 130 A HN 0.395 nan 8.150 nan 0.000 0.443 131 V N 1.043 120.984 119.914 0.045 0.000 2.427 131 V HA -0.220 3.899 4.120 -0.001 0.000 0.248 131 V C 2.476 178.569 176.094 -0.002 0.000 1.051 131 V CA 1.981 64.280 62.300 -0.001 0.000 1.048 131 V CB -0.869 30.951 31.823 -0.004 0.000 0.666 131 V HN 0.744 nan 8.190 nan 0.000 0.456 132 N N 0.355 119.073 118.700 0.030 0.000 2.142 132 N HA -0.127 4.612 4.740 -0.001 0.000 0.186 132 N C 1.927 177.494 175.510 0.095 0.000 1.023 132 N CA 1.350 54.422 53.050 0.037 0.000 0.852 132 N CB -0.069 38.444 38.487 0.043 0.000 0.998 132 N HN 0.419 nan 8.380 nan 0.000 0.424 133 L N 0.934 122.268 121.223 0.185 0.000 2.081 133 L HA -0.161 4.178 4.340 -0.001 0.000 0.212 133 L C 2.495 179.566 176.870 0.336 0.000 1.080 133 L CA 1.365 56.440 54.840 0.392 0.000 0.754 133 L CB -0.438 41.904 42.059 0.471 0.000 0.893 133 L HN 0.198 nan 8.230 nan 0.000 0.433 134 A N -0.765 122.069 122.820 0.023 0.000 2.119 134 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 134 A C 1.201 178.613 177.584 -0.286 0.000 1.153 134 A CA 0.751 52.539 52.037 -0.415 0.000 0.692 134 A CB -0.220 18.332 19.000 -0.747 0.000 0.799 134 A HN 0.242 nan 8.150 nan 0.000 0.458 135 K N 1.901 122.257 120.400 -0.072 0.000 2.307 135 K HA 0.256 4.575 4.320 -0.001 0.000 0.240 135 K C -0.665 175.957 176.600 0.036 0.000 1.214 135 K CA 0.275 56.543 56.287 -0.031 0.000 1.149 135 K CB -0.192 32.284 32.500 -0.039 0.000 1.668 135 K HN 0.504 nan 8.250 nan 0.000 0.314 136 S N -0.798 114.987 115.700 0.141 0.000 2.565 136 S HA 0.258 4.727 4.470 -0.001 0.000 0.269 136 S C 0.551 175.307 174.600 0.260 0.000 1.153 136 S CA -1.125 57.185 58.200 0.184 0.000 0.835 136 S CB 2.061 65.462 63.200 0.335 0.000 1.122 136 S HN 0.539 nan 8.310 nan 0.000 0.462 137 R N -0.079 120.550 120.500 0.215 0.000 2.105 137 R HA -0.120 4.220 4.340 -0.001 0.000 0.239 137 R C 1.848 178.327 176.300 0.298 0.000 1.135 137 R CA 2.077 58.301 56.100 0.207 0.000 0.967 137 R CB -0.478 29.925 30.300 0.170 0.000 0.861 137 R HN 0.791 nan 8.270 nan 0.000 0.442 138 W N 0.638 122.064 121.300 0.209 0.000 2.317 138 W HA -0.314 4.346 4.660 0.000 0.000 0.318 138 W C 1.856 178.501 176.519 0.211 0.000 1.227 138 W CA 1.934 59.417 57.345 0.230 0.000 1.269 138 W CB -0.947 28.718 29.460 0.342 0.000 1.155 138 W HN 0.212 nan 8.180 nan 0.000 0.484 139 Y N 1.578 121.903 120.300 0.041 0.000 2.200 139 Y HA -0.197 4.352 4.550 -0.001 0.000 0.290 139 Y C 2.107 177.923 175.900 -0.140 0.000 1.137 139 Y CA 2.676 60.616 58.100 -0.267 0.000 1.163 139 Y CB -0.944 37.464 38.460 -0.086 0.000 0.988 139 Y HN 0.018 nan 8.280 nan 0.000 0.518 140 N N -0.600 118.157 118.700 0.094 0.000 2.331 140 N HA -0.155 4.584 4.740 -0.001 0.000 0.180 140 N C 1.617 177.078 175.510 -0.083 0.000 1.019 140 N CA 1.190 54.236 53.050 -0.005 0.000 0.881 140 N CB -0.037 38.507 38.487 0.096 0.000 0.972 140 N HN 0.352 nan 8.380 nan 0.000 0.435 141 Q N -0.490 119.286 119.800 -0.040 0.000 2.163 141 Q HA 0.059 4.398 4.340 -0.001 0.000 0.198 141 Q C 0.466 176.411 176.000 -0.093 0.000 0.954 141 Q CA 1.055 56.837 55.803 -0.036 0.000 0.851 141 Q CB 0.007 28.767 28.738 0.036 0.000 0.928 141 Q HN 0.420 nan 8.270 nan 0.000 0.459 142 T N -1.757 112.699 114.554 -0.163 0.000 3.410 142 T HA 0.300 4.650 4.350 -0.001 0.000 0.328 142 T C -2.317 172.161 174.700 -0.370 0.000 1.567 142 T CA -1.587 60.401 62.100 -0.186 0.000 1.626 142 T CB 1.353 70.177 68.868 -0.074 0.000 0.939 142 T HN -0.106 nan 8.240 nan 0.000 0.656 143 P HA -0.069 nan 4.420 nan 0.000 0.217 143 P C 1.234 178.256 177.300 -0.463 0.000 1.150 143 P CA 1.020 63.715 63.100 -0.674 0.000 0.832 143 P CB 0.220 31.540 31.700 -0.635 0.000 0.787 144 N N -0.243 118.289 118.700 -0.280 0.000 2.142 144 N HA -0.125 4.614 4.740 -0.001 0.000 0.186 144 N C 1.991 177.395 175.510 -0.178 0.000 1.023 144 N CA 0.879 53.811 53.050 -0.196 0.000 0.852 144 N CB -0.726 37.677 38.487 -0.140 0.000 0.998 144 N HN 0.164 nan 8.380 nan 0.000 0.424 145 R N 0.813 121.219 120.500 -0.158 0.000 2.066 145 R HA 0.012 4.351 4.340 -0.001 0.000 0.232 145 R C 1.984 178.221 176.300 -0.105 0.000 1.131 145 R CA 1.274 57.329 56.100 -0.076 0.000 0.955 145 R CB -0.223 30.085 30.300 0.013 0.000 0.851 145 R HN 0.156 nan 8.270 nan 0.000 0.432 146 A N 1.440 124.045 122.820 -0.359 0.000 1.883 146 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 146 A C 2.068 179.522 177.584 -0.217 0.000 1.186 146 A CA 1.765 53.399 52.037 -0.671 0.000 0.624 146 A CB -0.439 17.847 19.000 -1.190 0.000 0.822 146 A HN 0.342 nan 8.150 nan 0.000 0.444 147 K N -0.885 119.431 120.400 -0.140 0.000 2.097 147 K HA -0.123 4.197 4.320 -0.001 0.000 0.206 147 K C 2.372 178.969 176.600 -0.005 0.000 1.049 147 K CA 1.379 57.669 56.287 0.005 0.000 0.933 147 K CB -0.172 32.310 32.500 -0.030 0.000 0.717 147 K HN 0.403 nan 8.250 nan 0.000 0.442 148 R N 0.191 120.647 120.500 -0.073 0.000 2.081 148 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 148 R C 2.248 178.586 176.300 0.062 0.000 1.131 148 R CA 1.311 57.331 56.100 -0.133 0.000 0.960 148 R CB -0.312 29.756 30.300 -0.386 0.000 0.856 148 R HN 0.032 nan 8.270 nan 0.000 0.436 149 V N 1.092 121.106 119.914 0.167 0.000 2.453 149 V HA -0.187 3.932 4.120 -0.001 0.000 0.247 149 V C 2.205 178.408 176.094 0.181 0.000 1.048 149 V CA 1.464 63.889 62.300 0.209 0.000 1.049 149 V CB -0.304 31.757 31.823 0.398 0.000 0.672 149 V HN 0.258 nan 8.190 nan 0.000 0.457 150 I N 0.021 120.777 120.570 0.310 0.000 2.286 150 I HA -0.237 3.933 4.170 -0.001 0.000 0.248 150 I C 2.524 178.779 176.117 0.231 0.000 1.115 150 I CA 1.734 63.260 61.300 0.376 0.000 1.392 150 I CB -0.486 37.696 38.000 0.303 0.000 1.065 150 I HN 0.294 nan 8.210 nan 0.000 0.418 151 T N -0.116 114.512 114.554 0.123 0.000 2.788 151 T HA -0.161 4.188 4.350 -0.001 0.000 0.268 151 T C 1.888 176.594 174.700 0.009 0.000 1.044 151 T CA 1.963 64.101 62.100 0.063 0.000 1.139 151 T CB -0.283 68.601 68.868 0.027 0.000 0.867 151 T HN 0.380 nan 8.240 nan 0.000 0.454 152 T N 1.646 116.183 114.554 -0.028 0.000 2.746 152 T HA -0.040 4.309 4.350 -0.001 0.000 0.267 152 T C 1.545 176.091 174.700 -0.257 0.000 1.039 152 T CA 0.978 62.965 62.100 -0.188 0.000 1.142 152 T CB -0.437 68.292 68.868 -0.231 0.000 0.866 152 T HN 0.249 nan 8.240 nan 0.000 0.444 153 F N 1.302 121.191 119.950 -0.101 0.000 2.146 153 F HA 0.099 4.626 4.527 -0.000 0.000 0.298 153 F C 2.573 178.240 175.800 -0.222 0.000 1.096 153 F CA 0.525 58.434 58.000 -0.152 0.000 1.275 153 F CB -0.443 38.573 39.000 0.027 0.000 1.008 153 F HN -0.019 nan 8.300 nan 0.000 0.480 154 R N -0.212 120.361 120.500 0.122 0.000 2.066 154 R HA -0.140 4.199 4.340 -0.001 0.000 0.232 154 R C 2.265 178.502 176.300 -0.106 0.000 1.131 154 R CA 2.101 58.250 56.100 0.082 0.000 0.955 154 R CB -0.476 29.896 30.300 0.119 0.000 0.851 154 R HN 0.424 nan 8.270 nan 0.000 0.432 155 T N -4.405 110.064 114.554 -0.142 0.000 3.031 155 T HA 0.141 4.490 4.350 -0.001 0.000 0.254 155 T C 1.349 175.879 174.700 -0.284 0.000 1.060 155 T CA 0.801 62.799 62.100 -0.171 0.000 1.135 155 T CB 0.516 69.326 68.868 -0.097 0.000 0.896 155 T HN 0.397 nan 8.240 nan 0.000 0.472 156 G N 1.550 110.125 108.800 -0.376 0.000 2.143 156 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.249 156 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.249 156 G C 0.250 174.921 174.900 -0.382 0.000 0.981 156 G CA 0.735 45.577 45.100 -0.431 0.000 0.665 156 G HN 1.264 nan 8.290 nan 0.000 0.528 157 T N -4.477 109.877 114.554 -0.334 0.000 2.888 157 T HA 0.588 4.937 4.350 -0.001 0.000 0.288 157 T C 0.339 174.861 174.700 -0.296 0.000 1.063 157 T CA -0.464 61.472 62.100 -0.274 0.000 1.010 157 T CB 1.393 70.206 68.868 -0.092 0.000 1.214 157 T HN 0.296 nan 8.240 nan 0.000 0.533 158 W N 0.259 121.560 121.300 0.001 0.000 3.330 158 W HA 0.246 4.905 4.660 -0.001 0.000 0.348 158 W C 0.870 177.453 176.519 0.106 0.000 1.205 158 W CA -0.539 56.841 57.345 0.059 0.000 1.841 158 W CB 0.009 29.481 29.460 0.019 0.000 1.084 158 W HN 0.729 nan 8.180 nan 0.000 0.665 159 D N 0.959 121.485 120.400 0.210 0.000 2.172 159 D HA -0.238 4.402 4.640 -0.001 0.000 0.196 159 D C 2.214 178.586 176.300 0.120 0.000 0.999 159 D CA 1.831 55.915 54.000 0.141 0.000 0.856 159 D CB -0.629 40.211 40.800 0.066 0.000 0.934 159 D HN 0.188 nan 8.370 nan 0.000 0.453 160 A N -0.689 122.195 122.820 0.106 0.000 2.172 160 A HA -0.130 4.190 4.320 -0.001 0.000 0.216 160 A C 1.234 178.716 177.584 -0.170 0.000 1.154 160 A CA 0.776 52.778 52.037 -0.058 0.000 0.701 160 A CB -0.530 18.384 19.000 -0.144 0.000 0.789 160 A HN 0.289 nan 8.150 nan 0.000 0.465 161 Y N -0.321 120.044 120.300 0.108 0.000 2.444 161 Y HA 0.230 4.779 4.550 -0.001 0.000 0.249 161 Y C 1.005 176.935 175.900 0.049 0.000 1.134 161 Y CA -0.110 58.043 58.100 0.089 0.000 1.261 161 Y CB 0.329 38.869 38.460 0.134 0.000 1.143 161 Y HN 0.132 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.499 120.400 0.165 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.344 56.287 0.095 0.000 0.838 162 K CB 0.000 32.555 32.500 0.091 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543