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 1lgw_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 0.000 175.818 176.300 -0.804 0.000 1.140 1 M CA 0.000 54.734 55.300 -0.943 0.000 0.988 1 M CB 0.000 31.676 32.600 -1.541 0.000 1.302 2 N N 2.676 121.007 118.700 -0.614 0.000 2.972 2 N HA 0.486 5.225 4.740 -0.002 0.000 0.262 2 N C -0.101 175.274 175.510 -0.226 0.000 1.478 2 N CA -0.811 52.085 53.050 -0.256 0.000 0.841 2 N CB 0.356 38.808 38.487 -0.058 0.000 1.512 2 N HN 0.587 nan 8.380 nan 0.000 0.548 3 I N -0.182 120.314 120.570 -0.123 0.000 2.194 3 I HA -0.042 4.127 4.170 -0.002 0.000 0.246 3 I C 1.236 177.173 176.117 -0.299 0.000 1.093 3 I CA 1.401 62.560 61.300 -0.235 0.000 1.355 3 I CB -0.628 37.180 38.000 -0.321 0.000 1.046 3 I HN 0.621 nan 8.210 nan 0.000 0.413 4 F N 0.806 120.696 119.950 -0.099 0.000 2.113 4 F HA -0.174 4.352 4.527 -0.001 0.000 0.297 4 F C 2.515 178.376 175.800 0.102 0.000 1.103 4 F CA 1.753 59.754 58.000 0.002 0.000 1.248 4 F CB -0.551 38.418 39.000 -0.053 0.000 0.999 4 F HN 0.105 nan 8.300 nan 0.000 0.475 5 E N -0.122 120.152 120.200 0.124 0.000 2.106 5 E HA -0.253 4.096 4.350 -0.002 0.000 0.192 5 E C 2.195 178.755 176.600 -0.066 0.000 0.984 5 E CA 1.241 57.642 56.400 0.002 0.000 0.806 5 E CB -0.237 29.378 29.700 -0.141 0.000 0.750 5 E HN 0.421 nan 8.360 nan 0.000 0.458 6 M N 0.628 120.115 119.600 -0.187 0.000 2.067 6 M HA -0.172 4.307 4.480 -0.002 0.000 0.260 6 M C 2.123 178.373 176.300 -0.084 0.000 1.069 6 M CA 1.509 56.644 55.300 -0.275 0.000 1.117 6 M CB -0.003 32.379 32.600 -0.363 0.000 1.334 6 M HN 0.125 nan 8.290 nan 0.000 0.407 7 L N -0.188 120.998 121.223 -0.061 0.000 2.201 7 L HA -0.177 4.162 4.340 -0.002 0.000 0.212 7 L C 2.589 179.426 176.870 -0.053 0.000 1.105 7 L CA 0.997 55.795 54.840 -0.070 0.000 0.775 7 L CB -0.509 41.435 42.059 -0.191 0.000 0.913 7 L HN 0.359 nan 8.230 nan 0.000 0.440 8 R N 0.713 121.222 120.500 0.014 0.000 2.096 8 R HA -0.154 4.185 4.340 -0.002 0.000 0.235 8 R C 2.079 178.357 176.300 -0.037 0.000 1.127 8 R CA 1.537 57.585 56.100 -0.087 0.000 0.968 8 R CB -0.353 29.939 30.300 -0.014 0.000 0.861 8 R HN 0.264 nan 8.270 nan 0.000 0.440 9 I N 0.571 121.160 120.570 0.033 0.000 2.252 9 I HA -0.240 3.929 4.170 -0.002 0.000 0.245 9 I C 1.409 177.579 176.117 0.090 0.000 1.102 9 I CA 1.449 62.797 61.300 0.080 0.000 1.385 9 I CB -0.230 37.880 38.000 0.183 0.000 1.064 9 I HN 0.229 nan 8.210 nan 0.000 0.414 10 D N 0.289 120.762 120.400 0.122 0.000 2.183 10 D HA -0.119 4.520 4.640 -0.002 0.000 0.203 10 D C 2.046 178.394 176.300 0.079 0.000 0.969 10 D CA 1.021 55.094 54.000 0.121 0.000 0.842 10 D CB -0.013 40.888 40.800 0.169 0.000 0.957 10 D HN 0.339 nan 8.370 nan 0.000 0.484 11 E N 0.045 120.267 120.200 0.038 0.000 2.364 11 E HA 0.208 4.557 4.350 -0.002 0.000 0.196 11 E C 1.380 177.990 176.600 0.017 0.000 0.990 11 E CA 0.444 56.883 56.400 0.065 0.000 0.886 11 E CB 0.715 30.449 29.700 0.058 0.000 0.866 11 E HN 0.177 nan 8.360 nan 0.000 0.493 12 G N 1.693 110.470 108.800 -0.039 0.000 2.752 12 G HA2 -0.236 3.724 3.960 -0.002 0.000 0.234 12 G HA3 -0.236 3.724 3.960 -0.002 0.000 0.234 12 G C -0.852 173.991 174.900 -0.095 0.000 1.367 12 G CA -0.043 45.014 45.100 -0.071 0.000 0.879 12 G HN 0.196 nan 8.290 nan 0.000 0.563 13 L N -0.046 121.115 121.223 -0.103 0.000 2.438 13 L HA 0.877 5.216 4.340 -0.002 0.000 0.270 13 L C -0.164 176.653 176.870 -0.088 0.000 0.972 13 L CA -0.706 54.086 54.840 -0.081 0.000 0.831 13 L CB 1.770 43.787 42.059 -0.069 0.000 1.273 13 L HN 0.823 nan 8.230 nan 0.000 0.405 14 R N 5.682 126.158 120.500 -0.041 0.000 2.564 14 R HA 0.462 4.801 4.340 -0.002 0.000 0.284 14 R C -0.228 176.125 176.300 0.088 0.000 1.031 14 R CA -0.691 55.381 56.100 -0.046 0.000 0.904 14 R CB 1.926 32.078 30.300 -0.246 0.000 1.199 14 R HN 0.720 nan 8.270 nan 0.000 0.443 15 L N 1.616 122.873 121.223 0.058 0.000 2.592 15 L HA 0.136 4.475 4.340 -0.002 0.000 0.227 15 L C 0.462 177.386 176.870 0.090 0.000 1.127 15 L CA 0.440 55.322 54.840 0.071 0.000 0.884 15 L CB -0.235 41.846 42.059 0.037 0.000 1.065 15 L HN 0.403 nan 8.230 nan 0.000 0.457 16 K N 0.506 120.981 120.400 0.125 0.000 2.316 16 K HA 0.430 4.749 4.320 -0.002 0.000 0.251 16 K C -0.296 176.430 176.600 0.210 0.000 0.934 16 K CA -0.632 55.730 56.287 0.125 0.000 0.802 16 K CB 1.759 34.313 32.500 0.090 0.000 1.171 16 K HN -0.121 nan 8.250 nan 0.000 0.426 17 I N 4.691 125.351 120.570 0.149 0.000 2.989 17 I HA -0.101 4.068 4.170 -0.002 0.000 0.311 17 I C -0.269 176.016 176.117 0.282 0.000 1.221 17 I CA 0.721 62.114 61.300 0.156 0.000 1.449 17 I CB -0.236 37.785 38.000 0.033 0.000 1.325 17 I HN 0.711 nan 8.210 nan 0.000 0.557 18 Y N 4.756 125.157 120.300 0.168 0.000 2.669 18 Y HA 0.670 5.219 4.550 -0.002 0.000 0.335 18 Y C -1.079 174.938 175.900 0.194 0.000 1.116 18 Y CA -1.540 56.657 58.100 0.160 0.000 1.081 18 Y CB 0.974 39.492 38.460 0.096 0.000 1.297 18 Y HN 0.249 nan 8.280 nan 0.000 0.484 19 K N 2.053 122.597 120.400 0.240 0.000 2.159 19 K HA 0.224 4.544 4.320 -0.002 0.000 0.266 19 K C -1.021 175.647 176.600 0.113 0.000 0.975 19 K CA -0.862 55.440 56.287 0.025 0.000 0.865 19 K CB 1.287 33.737 32.500 -0.084 0.000 1.087 19 K HN 0.844 nan 8.250 nan 0.000 0.446 20 D N 0.314 120.711 120.400 -0.006 0.000 2.440 20 D HA -0.058 4.581 4.640 -0.002 0.000 0.269 20 D C 1.188 177.499 176.300 0.018 0.000 1.249 20 D CA -0.297 53.757 54.000 0.089 0.000 1.055 20 D CB -0.003 40.837 40.800 0.067 0.000 1.104 20 D HN 0.562 nan 8.370 nan 0.000 0.561 21 T N -2.839 111.742 114.554 0.045 0.000 2.897 21 T HA -0.173 4.176 4.350 -0.002 0.000 0.271 21 T C 1.027 175.676 174.700 -0.085 0.000 1.084 21 T CA 1.112 63.212 62.100 -0.001 0.000 1.123 21 T CB -0.325 68.563 68.868 0.034 0.000 0.865 21 T HN 0.469 nan 8.240 nan 0.000 0.496 22 E N 0.784 120.879 120.200 -0.176 0.000 2.479 22 E HA 0.259 4.608 4.350 -0.002 0.000 0.193 22 E C 1.522 177.735 176.600 -0.645 0.000 1.049 22 E CA 0.441 56.612 56.400 -0.382 0.000 0.870 22 E CB 0.192 29.615 29.700 -0.462 0.000 0.944 22 E HN 0.744 nan 8.360 nan 0.000 0.492 23 G N 1.289 109.809 108.800 -0.465 0.000 2.132 23 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.234 23 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.234 23 G C -0.175 174.428 174.900 -0.495 0.000 0.989 23 G CA -0.035 44.812 45.100 -0.422 0.000 0.676 23 G HN 0.281 nan 8.290 nan 0.000 0.522 24 Y N -0.905 119.274 120.300 -0.202 0.000 2.419 24 Y HA 0.604 5.153 4.550 -0.002 0.000 0.328 24 Y C 0.928 176.663 175.900 -0.276 0.000 1.162 24 Y CA -1.525 56.411 58.100 -0.273 0.000 1.174 24 Y CB 0.982 39.355 38.460 -0.146 0.000 1.228 24 Y HN 0.143 nan 8.280 nan 0.000 0.473 25 Y N 1.515 121.883 120.300 0.113 0.000 2.544 25 Y HA 0.176 4.725 4.550 -0.002 0.000 0.330 25 Y C 0.443 176.267 175.900 -0.128 0.000 1.136 25 Y CA 0.374 58.456 58.100 -0.031 0.000 1.417 25 Y CB 0.497 38.955 38.460 -0.004 0.000 1.229 25 Y HN 0.552 nan 8.280 nan 0.000 0.532 26 T N 4.365 118.834 114.554 -0.141 0.000 2.787 26 T HA 0.668 5.017 4.350 -0.002 0.000 0.297 26 T C -1.333 173.137 174.700 -0.384 0.000 1.221 26 T CA -0.738 61.167 62.100 -0.326 0.000 1.006 26 T CB 2.147 70.603 68.868 -0.688 0.000 1.328 26 T HN 0.557 nan 8.240 nan 0.000 0.509 27 I N -0.909 119.593 120.570 -0.112 0.000 3.149 27 I HA 0.548 4.717 4.170 -0.002 0.000 0.310 27 I C 0.520 176.824 176.117 0.311 0.000 1.343 27 I CA 0.409 61.812 61.300 0.171 0.000 0.955 27 I CB 1.512 39.600 38.000 0.147 0.000 1.309 27 I HN 0.948 nan 8.210 nan 0.000 0.478 28 G N 3.788 112.775 108.800 0.312 0.000 2.556 28 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.283 28 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.283 28 G C -0.046 174.971 174.900 0.196 0.000 1.177 28 G CA 0.372 45.596 45.100 0.207 0.000 0.978 28 G HN 0.763 nan 8.290 nan 0.000 0.554 29 I N 2.792 123.428 120.570 0.111 0.000 2.373 29 I HA 0.456 4.625 4.170 -0.002 0.000 0.287 29 I C 1.450 177.694 176.117 0.212 0.000 1.124 29 I CA 0.738 62.012 61.300 -0.043 0.000 1.273 29 I CB -0.023 37.600 38.000 -0.628 0.000 1.578 29 I HN 1.753 nan 8.210 nan 0.000 0.572 30 G N 2.545 111.545 108.800 0.333 0.000 2.198 30 G HA2 -0.344 3.616 3.960 -0.002 0.000 0.260 30 G HA3 -0.344 3.616 3.960 -0.002 0.000 0.260 30 G C 0.156 175.227 174.900 0.285 0.000 1.025 30 G CA -0.007 45.327 45.100 0.389 0.000 0.769 30 G HN 0.753 nan 8.290 nan 0.000 0.507 31 H N -0.286 118.881 119.070 0.161 0.000 3.067 31 H HA 0.503 5.058 4.556 -0.002 0.000 0.265 31 H C 0.756 176.079 175.328 -0.008 0.000 1.234 31 H CA -0.816 55.273 56.048 0.070 0.000 1.452 31 H CB 0.266 30.091 29.762 0.106 0.000 1.527 31 H HN 0.366 nan 8.280 nan 0.000 0.486 32 L N 5.643 126.606 121.223 -0.433 0.000 2.513 32 L HA 0.032 4.371 4.340 -0.002 0.000 0.272 32 L C -0.145 176.545 176.870 -0.300 0.000 1.187 32 L CA 0.552 55.219 54.840 -0.288 0.000 0.895 32 L CB 0.209 42.119 42.059 -0.248 0.000 1.147 32 L HN 0.845 nan 8.230 nan 0.000 0.483 33 L N 3.098 124.267 121.223 -0.089 0.000 2.200 33 L HA 0.247 4.586 4.340 -0.002 0.000 0.200 33 L C 0.850 177.707 176.870 -0.023 0.000 1.072 33 L CA 0.718 55.557 54.840 -0.003 0.000 0.787 33 L CB -0.030 42.073 42.059 0.073 0.000 0.957 33 L HN 0.784 nan 8.230 nan 0.000 0.459 34 T N -2.018 112.531 114.554 -0.007 0.000 2.830 34 T HA 0.225 4.574 4.350 -0.002 0.000 0.322 34 T C -0.312 174.317 174.700 -0.119 0.000 1.501 34 T CA -0.605 61.469 62.100 -0.043 0.000 1.036 34 T CB 1.857 70.745 68.868 0.033 0.000 1.379 34 T HN -0.075 nan 8.240 nan 0.000 0.493 35 K N 0.940 121.188 120.400 -0.254 0.000 2.379 35 K HA 0.240 4.559 4.320 -0.002 0.000 0.194 35 K C 0.921 177.443 176.600 -0.130 0.000 1.031 35 K CA -0.002 55.976 56.287 -0.515 0.000 1.037 35 K CB 0.318 32.422 32.500 -0.660 0.000 0.824 35 K HN 0.490 nan 8.250 nan 0.000 0.516 36 S N 1.433 117.125 115.700 -0.014 0.000 2.572 36 S HA 0.103 4.572 4.470 -0.002 0.000 0.279 36 S C -1.642 173.057 174.600 0.166 0.000 1.341 36 S CA -1.321 56.922 58.200 0.071 0.000 1.043 36 S CB 0.696 63.935 63.200 0.066 0.000 0.887 36 S HN 0.002 nan 8.310 nan 0.000 0.516 37 P HA 0.097 nan 4.420 nan 0.000 0.245 37 P C 0.104 177.590 177.300 0.310 0.000 1.212 37 P CA 0.115 63.317 63.100 0.170 0.000 0.774 37 P CB 0.006 31.760 31.700 0.090 0.000 0.999 38 S N 0.469 116.318 115.700 0.247 0.000 2.439 38 S HA 0.194 4.663 4.470 -0.002 0.000 0.282 38 S C 1.097 175.733 174.600 0.059 0.000 1.170 38 S CA -0.697 57.593 58.200 0.152 0.000 1.054 38 S CB -0.034 63.206 63.200 0.067 0.000 0.956 38 S HN -0.123 nan 8.310 nan 0.000 0.490 39 L N 6.265 127.450 121.223 -0.062 0.000 2.079 39 L HA -0.069 4.270 4.340 -0.002 0.000 0.210 39 L C 1.938 178.659 176.870 -0.248 0.000 1.081 39 L CA 1.886 56.493 54.840 -0.388 0.000 0.752 39 L CB -0.616 41.280 42.059 -0.272 0.000 0.896 39 L HN 0.668 nan 8.230 nan 0.000 0.433 40 N N -0.181 118.455 118.700 -0.108 0.000 2.244 40 N HA -0.114 4.625 4.740 -0.002 0.000 0.183 40 N C 1.788 177.260 175.510 -0.062 0.000 1.016 40 N CA 1.363 54.369 53.050 -0.073 0.000 0.866 40 N CB -0.217 38.247 38.487 -0.039 0.000 0.980 40 N HN 0.524 nan 8.380 nan 0.000 0.430 41 A N 1.212 124.007 122.820 -0.042 0.000 1.930 41 A HA 0.065 4.385 4.320 -0.002 0.000 0.217 41 A C 2.398 179.961 177.584 -0.035 0.000 1.175 41 A CA 1.652 53.678 52.037 -0.018 0.000 0.627 41 A CB -0.632 18.378 19.000 0.017 0.000 0.815 41 A HN 0.300 nan 8.150 nan 0.000 0.443 42 A N -0.196 122.572 122.820 -0.086 0.000 1.933 42 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 42 A C 2.095 179.622 177.584 -0.095 0.000 1.175 42 A CA 1.910 53.885 52.037 -0.104 0.000 0.628 42 A CB -0.389 18.431 19.000 -0.301 0.000 0.814 42 A HN 0.525 nan 8.150 nan 0.000 0.444 43 K N -0.543 119.786 120.400 -0.119 0.000 2.148 43 K HA -0.063 4.256 4.320 -0.002 0.000 0.204 43 K C 2.417 178.994 176.600 -0.038 0.000 1.050 43 K CA 1.145 57.387 56.287 -0.076 0.000 0.942 43 K CB -0.140 32.315 32.500 -0.075 0.000 0.724 43 K HN 0.447 nan 8.250 nan 0.000 0.446 44 S N 0.845 116.525 115.700 -0.034 0.000 2.355 44 S HA -0.149 4.320 4.470 -0.002 0.000 0.222 44 S C 1.795 176.391 174.600 -0.007 0.000 1.031 44 S CA 1.181 59.371 58.200 -0.018 0.000 0.993 44 S CB -0.084 63.106 63.200 -0.016 0.000 0.859 44 S HN 0.189 nan 8.310 nan 0.000 0.453 45 E N 0.943 121.142 120.200 -0.002 0.000 2.077 45 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 45 E C 2.091 178.708 176.600 0.028 0.000 0.989 45 E CA 0.885 57.295 56.400 0.017 0.000 0.800 45 E CB -0.694 29.022 29.700 0.026 0.000 0.746 45 E HN 0.485 nan 8.360 nan 0.000 0.452 46 L N 1.939 123.173 121.223 0.019 0.000 2.012 46 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 46 L C 1.565 178.438 176.870 0.004 0.000 1.073 46 L CA 1.995 56.846 54.840 0.019 0.000 0.748 46 L CB -0.573 41.490 42.059 0.007 0.000 0.891 46 L HN -0.067 nan 8.230 nan 0.000 0.431 47 D N -0.315 120.084 120.400 -0.002 0.000 2.117 47 D HA -0.239 4.400 4.640 -0.002 0.000 0.197 47 D C 2.111 178.410 176.300 -0.002 0.000 0.987 47 D CA 1.565 55.562 54.000 -0.004 0.000 0.829 47 D CB -0.125 40.671 40.800 -0.007 0.000 0.961 47 D HN 0.454 nan 8.370 nan 0.000 0.460 48 K N 0.888 121.289 120.400 0.002 0.000 2.063 48 K HA -0.128 4.191 4.320 -0.002 0.000 0.208 48 K C 1.987 178.590 176.600 0.004 0.000 1.048 48 K CA 1.527 57.816 56.287 0.004 0.000 0.928 48 K CB -0.063 32.442 32.500 0.009 0.000 0.713 48 K HN 0.028 nan 8.250 nan 0.000 0.442 49 A N 0.871 123.695 122.820 0.006 0.000 1.930 49 A HA -0.056 4.263 4.320 -0.002 0.000 0.217 49 A C 1.968 179.534 177.584 -0.030 0.000 1.175 49 A CA 1.127 53.159 52.037 -0.008 0.000 0.627 49 A CB -0.277 18.712 19.000 -0.019 0.000 0.815 49 A HN 0.328 nan 8.150 nan 0.000 0.443 50 I N -1.462 119.093 120.570 -0.025 0.000 2.852 50 I HA 0.118 4.287 4.170 -0.002 0.000 0.264 50 I C 1.648 177.757 176.117 -0.013 0.000 1.179 50 I CA 1.377 62.663 61.300 -0.024 0.000 1.480 50 I CB -1.394 36.594 38.000 -0.019 0.000 1.111 50 I HN 0.516 nan 8.210 nan 0.000 0.441 51 G N 3.068 111.862 108.800 -0.009 0.000 2.203 51 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.231 51 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.231 51 G C 0.258 175.155 174.900 -0.005 0.000 1.058 51 G CA 0.317 45.413 45.100 -0.006 0.000 0.781 51 G HN 0.651 nan 8.290 nan 0.000 0.496 52 R N -2.268 118.229 120.500 -0.005 0.000 3.033 52 R HA 0.266 4.605 4.340 -0.002 0.000 0.284 52 R C -1.717 174.580 176.300 -0.005 0.000 0.997 52 R CA -0.933 55.164 56.100 -0.004 0.000 0.851 52 R CB -0.286 30.012 30.300 -0.004 0.000 1.297 52 R HN 0.011 nan 8.270 nan 0.000 0.518 53 N N 0.721 119.419 118.700 -0.005 0.000 2.402 53 N HA 0.209 4.948 4.740 -0.002 0.000 0.259 53 N C -0.013 175.494 175.510 -0.005 0.000 1.167 53 N CA -0.332 52.715 53.050 -0.005 0.000 0.949 53 N CB 0.771 39.255 38.487 -0.005 0.000 1.212 53 N HN 0.515 nan 8.380 nan 0.000 0.493 54 C N 0.843 120.139 119.300 -0.005 0.000 2.551 54 C HA 0.183 4.642 4.460 -0.002 0.000 0.277 54 C C 1.068 176.057 174.990 -0.003 0.000 1.349 54 C CA -0.286 58.731 59.018 -0.003 0.000 1.750 54 C CB -1.277 26.463 27.740 -0.001 0.000 2.058 54 C HN 0.892 nan 8.230 nan 0.000 0.518 55 N N -0.080 118.615 118.700 -0.008 0.000 2.738 55 N HA -0.129 4.610 4.740 -0.002 0.000 0.249 55 N C 0.770 176.274 175.510 -0.009 0.000 1.047 55 N CA 1.318 54.362 53.050 -0.010 0.000 0.707 55 N CB -1.282 37.201 38.487 -0.006 0.000 0.937 55 N HN 0.857 nan 8.380 nan 0.000 0.545 56 G N -2.594 106.198 108.800 -0.013 0.000 2.196 56 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.268 56 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.268 56 G C 0.051 174.961 174.900 0.017 0.000 0.975 56 G CA 0.708 45.803 45.100 -0.008 0.000 0.648 56 G HN 0.940 nan 8.290 nan 0.000 0.538 57 V N 1.747 121.670 119.914 0.016 0.000 2.735 57 V HA 0.794 4.913 4.120 -0.002 0.000 0.310 57 V C 0.498 176.605 176.094 0.023 0.000 1.061 57 V CA -0.424 61.891 62.300 0.026 0.000 0.913 57 V CB 1.911 33.746 31.823 0.020 0.000 1.005 57 V HN 0.681 nan 8.190 nan 0.000 0.428 58 I N 0.534 121.122 120.570 0.030 0.000 3.206 58 I HA 0.883 5.052 4.170 -0.002 0.000 0.313 58 I C 0.229 176.359 176.117 0.021 0.000 1.103 58 I CA -0.659 60.654 61.300 0.022 0.000 0.985 58 I CB 2.437 40.452 38.000 0.024 0.000 1.240 58 I HN 0.661 nan 8.210 nan 0.000 0.464 59 T N -1.484 113.079 114.554 0.016 0.000 2.862 59 T HA 0.301 4.650 4.350 -0.002 0.000 0.276 59 T C 0.762 175.472 174.700 0.018 0.000 0.974 59 T CA -0.537 61.572 62.100 0.014 0.000 0.966 59 T CB 1.724 70.597 68.868 0.009 0.000 1.072 59 T HN 0.863 nan 8.240 nan 0.000 0.538 60 K N 0.242 120.651 120.400 0.015 0.000 2.097 60 K HA -0.161 4.158 4.320 -0.002 0.000 0.206 60 K C 1.446 178.060 176.600 0.024 0.000 1.049 60 K CA 2.105 58.403 56.287 0.017 0.000 0.933 60 K CB -0.512 31.994 32.500 0.010 0.000 0.717 60 K HN 0.725 nan 8.250 nan 0.000 0.442 61 D N 0.352 120.762 120.400 0.016 0.000 2.144 61 D HA -0.137 4.502 4.640 -0.002 0.000 0.199 61 D C 1.641 177.955 176.300 0.023 0.000 0.984 61 D CA 1.191 55.201 54.000 0.016 0.000 0.834 61 D CB 0.086 40.889 40.800 0.006 0.000 0.955 61 D HN 0.343 nan 8.370 nan 0.000 0.465 62 E N 0.418 120.629 120.200 0.018 0.000 2.072 62 E HA -0.132 4.217 4.350 -0.002 0.000 0.191 62 E C 2.189 178.806 176.600 0.028 0.000 0.985 62 E CA 0.878 57.286 56.400 0.014 0.000 0.801 62 E CB -0.087 29.616 29.700 0.006 0.000 0.750 62 E HN 0.270 nan 8.360 nan 0.000 0.452 63 A N 1.299 124.144 122.820 0.042 0.000 1.902 63 A HA -0.256 4.063 4.320 -0.002 0.000 0.217 63 A C 1.904 179.564 177.584 0.127 0.000 1.181 63 A CA 1.609 53.688 52.037 0.069 0.000 0.623 63 A CB -0.426 18.609 19.000 0.059 0.000 0.818 63 A HN 0.164 nan 8.150 nan 0.000 0.443 64 E N -0.753 119.517 120.200 0.117 0.000 2.150 64 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 64 E C 2.046 178.749 176.600 0.171 0.000 0.985 64 E CA 1.224 57.733 56.400 0.181 0.000 0.814 64 E CB -0.054 29.709 29.700 0.105 0.000 0.752 64 E HN 0.671 nan 8.360 nan 0.000 0.466 65 K N 0.838 121.296 120.400 0.096 0.000 2.062 65 K HA -0.092 4.227 4.320 -0.002 0.000 0.205 65 K C 2.031 178.687 176.600 0.095 0.000 1.051 65 K CA 0.703 57.031 56.287 0.068 0.000 0.941 65 K CB 0.029 32.545 32.500 0.027 0.000 0.719 65 K HN 0.061 nan 8.250 nan 0.000 0.440 66 L N 0.380 121.650 121.223 0.079 0.000 2.079 66 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 66 L C 2.397 179.430 176.870 0.272 0.000 1.081 66 L CA 0.960 55.829 54.840 0.049 0.000 0.752 66 L CB -0.485 41.501 42.059 -0.122 0.000 0.896 66 L HN 0.228 nan 8.230 nan 0.000 0.433 67 F N 1.362 121.411 119.950 0.164 0.000 2.102 67 F HA -0.212 4.314 4.527 -0.001 0.000 0.298 67 F C 2.442 178.445 175.800 0.339 0.000 1.105 67 F CA 1.463 59.637 58.000 0.290 0.000 1.239 67 F CB -0.534 38.619 39.000 0.254 0.000 0.991 67 F HN 0.109 nan 8.300 nan 0.000 0.474 68 N N 0.523 119.347 118.700 0.207 0.000 2.069 68 N HA -0.204 4.536 4.740 -0.002 0.000 0.191 68 N C 1.864 177.452 175.510 0.130 0.000 1.031 68 N CA 1.714 54.836 53.050 0.120 0.000 0.852 68 N CB -0.583 37.923 38.487 0.030 0.000 1.018 68 N HN 0.516 nan 8.380 nan 0.000 0.423 69 Q N 0.149 120.025 119.800 0.127 0.000 2.167 69 Q HA -0.087 4.252 4.340 -0.002 0.000 0.202 69 Q C 0.956 177.034 176.000 0.130 0.000 0.970 69 Q CA 0.953 56.819 55.803 0.104 0.000 0.855 69 Q CB 0.047 28.837 28.738 0.087 0.000 0.911 69 Q HN 0.319 nan 8.270 nan 0.000 0.438 70 D N -0.245 120.281 120.400 0.210 0.000 2.183 70 D HA -0.085 4.554 4.640 -0.002 0.000 0.203 70 D C 1.869 178.299 176.300 0.216 0.000 0.969 70 D CA 0.642 54.770 54.000 0.213 0.000 0.842 70 D CB 0.097 41.103 40.800 0.343 0.000 0.957 70 D HN 0.030 nan 8.370 nan 0.000 0.484 71 V N 0.882 120.911 119.914 0.191 0.000 2.358 71 V HA -0.207 3.912 4.120 -0.002 0.000 0.246 71 V C 2.066 178.170 176.094 0.016 0.000 1.047 71 V CA 1.562 63.888 62.300 0.043 0.000 1.035 71 V CB -0.350 31.263 31.823 -0.350 0.000 0.658 71 V HN 0.066 nan 8.190 nan 0.000 0.452 72 D N 0.428 120.854 120.400 0.044 0.000 2.092 72 D HA -0.184 4.455 4.640 -0.002 0.000 0.193 72 D C 2.161 178.467 176.300 0.010 0.000 0.994 72 D CA 1.754 55.772 54.000 0.030 0.000 0.828 72 D CB -0.194 40.634 40.800 0.048 0.000 0.963 72 D HN 0.366 nan 8.370 nan 0.000 0.450 73 A N 0.388 123.221 122.820 0.022 0.000 1.908 73 A HA -0.028 4.291 4.320 -0.002 0.000 0.218 73 A C 2.346 179.917 177.584 -0.022 0.000 1.181 73 A CA 2.423 54.460 52.037 -0.000 0.000 0.627 73 A CB -1.051 17.953 19.000 0.006 0.000 0.818 73 A HN 0.317 nan 8.150 nan 0.000 0.445 74 A N -0.469 122.348 122.820 -0.005 0.000 1.858 74 A HA -0.040 4.279 4.320 -0.002 0.000 0.216 74 A C 2.237 179.781 177.584 -0.068 0.000 1.190 74 A CA 1.948 53.976 52.037 -0.015 0.000 0.617 74 A CB -1.075 17.969 19.000 0.072 0.000 0.827 74 A HN 0.460 nan 8.150 nan 0.000 0.443 75 V N -0.227 119.641 119.914 -0.077 0.000 2.343 75 V HA -0.277 3.842 4.120 -0.002 0.000 0.247 75 V C 2.620 178.614 176.094 -0.167 0.000 1.051 75 V CA 2.324 64.531 62.300 -0.156 0.000 1.036 75 V CB -0.868 30.892 31.823 -0.105 0.000 0.654 75 V HN 0.516 nan 8.190 nan 0.000 0.451 76 R N 0.122 120.567 120.500 -0.092 0.000 2.081 76 R HA -0.115 4.224 4.340 -0.002 0.000 0.235 76 R C 2.505 178.755 176.300 -0.083 0.000 1.131 76 R CA 1.516 57.572 56.100 -0.073 0.000 0.960 76 R CB -0.893 29.384 30.300 -0.038 0.000 0.856 76 R HN 0.603 nan 8.270 nan 0.000 0.436 77 G N 0.913 109.665 108.800 -0.080 0.000 2.476 77 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.218 77 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.218 77 G C 1.410 176.250 174.900 -0.099 0.000 1.164 77 G CA 0.894 45.949 45.100 -0.076 0.000 0.768 77 G HN 0.216 nan 8.290 nan 0.000 0.560 78 I N 0.307 120.784 120.570 -0.154 0.000 2.179 78 I HA -0.126 4.043 4.170 -0.002 0.000 0.242 78 I C 2.652 178.661 176.117 -0.179 0.000 1.088 78 I CA 0.785 61.961 61.300 -0.206 0.000 1.357 78 I CB -0.111 37.632 38.000 -0.428 0.000 1.051 78 I HN 0.126 nan 8.210 nan 0.000 0.409 79 L N 0.009 121.119 121.223 -0.188 0.000 2.275 79 L HA -0.130 4.209 4.340 -0.002 0.000 0.215 79 L C 2.418 179.255 176.870 -0.055 0.000 1.119 79 L CA 0.966 55.739 54.840 -0.111 0.000 0.790 79 L CB -0.485 41.520 42.059 -0.090 0.000 0.919 79 L HN 0.223 nan 8.230 nan 0.000 0.443 80 R N -0.654 119.812 120.500 -0.057 0.000 2.246 80 R HA 0.043 4.382 4.340 -0.002 0.000 0.199 80 R C 0.698 176.981 176.300 -0.028 0.000 0.984 80 R CA -0.053 56.026 56.100 -0.035 0.000 1.015 80 R CB -0.205 30.075 30.300 -0.033 0.000 0.930 80 R HN 0.228 nan 8.270 nan 0.000 0.475 81 N N 1.220 119.899 118.700 -0.035 0.000 2.422 81 N HA 0.083 4.822 4.740 -0.002 0.000 0.264 81 N C 0.490 175.995 175.510 -0.009 0.000 1.063 81 N CA 0.083 53.119 53.050 -0.023 0.000 0.959 81 N CB 1.663 40.133 38.487 -0.028 0.000 1.087 81 N HN 0.046 nan 8.380 nan 0.000 0.483 82 A N 4.336 127.154 122.820 -0.003 0.000 2.019 82 A HA -0.122 4.197 4.320 -0.002 0.000 0.219 82 A C 1.971 179.562 177.584 0.011 0.000 1.164 82 A CA 1.381 53.421 52.037 0.005 0.000 0.644 82 A CB -0.026 18.976 19.000 0.004 0.000 0.805 82 A HN 0.667 nan 8.150 nan 0.000 0.449 83 K N -0.613 119.793 120.400 0.010 0.000 2.243 83 K HA 0.256 4.575 4.320 -0.002 0.000 0.201 83 K C 1.694 178.309 176.600 0.026 0.000 1.051 83 K CA 0.503 56.799 56.287 0.016 0.000 0.970 83 K CB -0.136 32.372 32.500 0.013 0.000 0.755 83 K HN 0.486 nan 8.250 nan 0.000 0.465 84 L N 0.083 121.319 121.223 0.022 0.000 2.102 84 L HA -0.035 4.304 4.340 -0.002 0.000 0.202 84 L C 2.335 179.249 176.870 0.074 0.000 1.076 84 L CA 0.938 55.800 54.840 0.036 0.000 0.761 84 L CB -0.444 41.614 42.059 -0.001 0.000 0.921 84 L HN 0.135 nan 8.230 nan 0.000 0.444 85 K N 0.557 120.988 120.400 0.051 0.000 2.052 85 K HA -0.212 4.107 4.320 -0.002 0.000 0.215 85 K C -0.470 176.210 176.600 0.133 0.000 1.053 85 K CA 2.221 58.558 56.287 0.084 0.000 0.934 85 K CB -0.916 31.609 32.500 0.041 0.000 0.717 85 K HN 0.194 nan 8.250 nan 0.000 0.450 86 P HA -0.117 nan 4.420 nan 0.000 0.217 86 P C 1.515 178.866 177.300 0.086 0.000 1.150 86 P CA 1.102 64.247 63.100 0.075 0.000 0.832 86 P CB -0.038 31.689 31.700 0.045 0.000 0.787 87 V N -0.909 119.064 119.914 0.100 0.000 2.270 87 V HA -0.251 3.868 4.120 -0.002 0.000 0.245 87 V C 2.569 178.748 176.094 0.142 0.000 1.043 87 V CA 1.720 64.081 62.300 0.103 0.000 1.014 87 V CB -1.675 30.201 31.823 0.089 0.000 0.645 87 V HN -0.039 nan 8.190 nan 0.000 0.447 88 Y N 1.761 122.093 120.300 0.053 0.000 2.114 88 Y HA -0.280 4.269 4.550 -0.003 0.000 0.282 88 Y C 2.243 178.177 175.900 0.056 0.000 1.165 88 Y CA 2.153 60.289 58.100 0.061 0.000 1.148 88 Y CB -0.404 38.080 38.460 0.040 0.000 0.972 88 Y HN 0.314 nan 8.280 nan 0.000 0.504 89 D N -1.014 119.466 120.400 0.133 0.000 2.348 89 D HA -0.094 4.545 4.640 -0.002 0.000 0.216 89 D C 2.212 178.505 176.300 -0.012 0.000 0.970 89 D CA 1.212 55.230 54.000 0.030 0.000 0.889 89 D CB -0.285 40.572 40.800 0.095 0.000 0.912 89 D HN 0.504 nan 8.370 nan 0.000 0.524 90 S N -0.748 114.959 115.700 0.012 0.000 2.527 90 S HA 0.060 4.529 4.470 -0.002 0.000 0.222 90 S C 0.984 175.604 174.600 0.033 0.000 0.985 90 S CA -0.153 58.061 58.200 0.024 0.000 0.921 90 S CB -0.012 63.212 63.200 0.040 0.000 0.772 90 S HN 0.077 nan 8.310 nan 0.000 0.529 91 L N 2.821 124.035 121.223 -0.014 0.000 2.439 91 L HA 0.407 4.746 4.340 -0.002 0.000 0.259 91 L C 0.644 177.471 176.870 -0.072 0.000 1.129 91 L CA -0.995 53.852 54.840 0.011 0.000 0.803 91 L CB 0.443 42.480 42.059 -0.036 0.000 1.161 91 L HN 0.330 nan 8.230 nan 0.000 0.462 92 D N 0.732 121.097 120.400 -0.059 0.000 2.414 92 D HA 0.113 4.752 4.640 -0.002 0.000 0.251 92 D C 0.741 176.952 176.300 -0.148 0.000 1.252 92 D CA -0.154 53.790 54.000 -0.093 0.000 0.999 92 D CB 1.371 42.114 40.800 -0.095 0.000 1.093 92 D HN 0.556 nan 8.370 nan 0.000 0.515 93 A N 0.340 123.088 122.820 -0.120 0.000 1.933 93 A HA -0.084 4.235 4.320 -0.002 0.000 0.218 93 A C 2.371 179.866 177.584 -0.147 0.000 1.175 93 A CA 1.376 53.349 52.037 -0.105 0.000 0.628 93 A CB -0.841 18.139 19.000 -0.033 0.000 0.814 93 A HN 0.418 nan 8.150 nan 0.000 0.444 94 V N -0.059 119.708 119.914 -0.245 0.000 2.307 94 V HA -0.223 3.896 4.120 -0.002 0.000 0.245 94 V C 2.561 178.359 176.094 -0.494 0.000 1.045 94 V CA 2.073 64.088 62.300 -0.475 0.000 1.024 94 V CB -0.796 30.615 31.823 -0.686 0.000 0.651 94 V HN 0.514 nan 8.190 nan 0.000 0.449 95 R N -0.253 120.014 120.500 -0.388 0.000 2.152 95 R HA -0.096 4.243 4.340 -0.002 0.000 0.232 95 R C 2.475 178.641 176.300 -0.224 0.000 1.117 95 R CA 1.082 56.985 56.100 -0.327 0.000 0.981 95 R CB -0.306 29.879 30.300 -0.191 0.000 0.870 95 R HN 0.474 nan 8.270 nan 0.000 0.451 96 R N -0.268 120.109 120.500 -0.204 0.000 2.115 96 R HA -0.085 4.254 4.340 -0.002 0.000 0.230 96 R C 2.271 178.550 176.300 -0.035 0.000 1.111 96 R CA 1.190 57.196 56.100 -0.157 0.000 0.976 96 R CB -0.258 29.851 30.300 -0.318 0.000 0.870 96 R HN 0.245 nan 8.270 nan 0.000 0.445 97 C N -0.173 119.052 119.300 -0.124 0.000 2.440 97 C HA -0.013 4.446 4.460 -0.002 0.000 0.278 97 C C 2.852 177.740 174.990 -0.170 0.000 1.295 97 C CA 0.696 59.666 59.018 -0.079 0.000 1.738 97 C CB -0.782 26.961 27.740 0.005 0.000 1.987 97 C HN 0.579 nan 8.230 nan 0.000 0.492 98 A N 0.492 123.083 122.820 -0.382 0.000 1.972 98 A HA 0.063 4.382 4.320 -0.002 0.000 0.219 98 A C 2.334 179.690 177.584 -0.380 0.000 1.169 98 A CA 1.960 53.645 52.037 -0.586 0.000 0.635 98 A CB -0.715 17.443 19.000 -1.403 0.000 0.810 98 A HN 0.566 nan 8.150 nan 0.000 0.446 99 A N -0.004 122.761 122.820 -0.092 0.000 1.898 99 A HA -0.053 4.266 4.320 -0.002 0.000 0.216 99 A C 2.085 179.741 177.584 0.119 0.000 1.181 99 A CA 1.456 53.630 52.037 0.227 0.000 0.620 99 A CB -0.564 18.671 19.000 0.393 0.000 0.819 99 A HN 0.492 nan 8.150 nan 0.000 0.442 100 I N -0.021 120.606 120.570 0.094 0.000 2.226 100 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 100 I C 2.507 178.664 176.117 0.067 0.000 1.100 100 I CA 1.302 62.636 61.300 0.058 0.000 1.374 100 I CB -0.440 37.577 38.000 0.028 0.000 1.057 100 I HN 0.410 nan 8.210 nan 0.000 0.413 101 N N 0.964 119.678 118.700 0.023 0.000 2.069 101 N HA -0.280 4.459 4.740 -0.002 0.000 0.191 101 N C 1.914 177.500 175.510 0.127 0.000 1.031 101 N CA 1.790 54.875 53.050 0.058 0.000 0.852 101 N CB -0.141 38.370 38.487 0.039 0.000 1.018 101 N HN 0.446 nan 8.380 nan 0.000 0.423 102 Q N 0.157 119.987 119.800 0.050 0.000 2.084 102 Q HA -0.081 4.258 4.340 -0.002 0.000 0.202 102 Q C 2.054 178.008 176.000 -0.078 0.000 0.978 102 Q CA 1.337 57.088 55.803 -0.087 0.000 0.844 102 Q CB 0.161 28.765 28.738 -0.224 0.000 0.898 102 Q HN 0.182 nan 8.270 nan 0.000 0.426 103 V N 0.467 120.374 119.914 -0.012 0.000 2.358 103 V HA -0.220 3.899 4.120 -0.002 0.000 0.246 103 V C 1.934 178.061 176.094 0.055 0.000 1.047 103 V CA 1.742 64.034 62.300 -0.013 0.000 1.035 103 V CB -0.664 31.150 31.823 -0.014 0.000 0.658 103 V HN 0.431 nan 8.190 nan 0.000 0.452 104 F N 0.511 120.449 119.950 -0.020 0.000 2.161 104 F HA -0.269 4.257 4.527 -0.002 0.000 0.300 104 F C 2.563 178.387 175.800 0.039 0.000 1.089 104 F CA 2.377 60.390 58.000 0.022 0.000 1.282 104 F CB -0.021 39.014 39.000 0.058 0.000 1.010 104 F HN 0.134 nan 8.300 nan 0.000 0.485 105 Q N -0.001 119.985 119.800 0.311 0.000 2.062 105 Q HA -0.157 4.182 4.340 -0.002 0.000 0.196 105 Q C 2.060 178.114 176.000 0.090 0.000 0.967 105 Q CA 1.768 57.713 55.803 0.236 0.000 0.832 105 Q CB -0.038 28.867 28.738 0.278 0.000 0.899 105 Q HN 0.626 nan 8.270 nan 0.000 0.442 106 M N -2.453 117.151 119.600 0.007 0.000 2.308 106 M HA 0.375 4.854 4.480 -0.002 0.000 0.269 106 M C 0.466 176.741 176.300 -0.042 0.000 1.040 106 M CA 0.700 55.987 55.300 -0.022 0.000 1.024 106 M CB 1.329 33.885 32.600 -0.073 0.000 1.465 106 M HN 0.100 nan 8.290 nan 0.000 0.517 107 G N 2.681 111.444 108.800 -0.062 0.000 2.712 107 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.686 107 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.686 107 G C -0.000 174.862 174.900 -0.063 0.000 1.321 107 G CA 0.073 45.133 45.100 -0.067 0.000 0.813 107 G HN 0.699 nan 8.290 nan 0.000 0.599 108 E N -0.642 119.524 120.200 -0.057 0.000 2.268 108 E HA -0.163 4.186 4.350 -0.002 0.000 0.195 108 E C 2.206 178.788 176.600 -0.030 0.000 0.995 108 E CA 2.266 58.637 56.400 -0.048 0.000 0.836 108 E CB -0.273 29.397 29.700 -0.050 0.000 0.763 108 E HN 0.935 nan 8.360 nan 0.000 0.491 109 T N -1.989 112.550 114.554 -0.024 0.000 2.735 109 T HA 0.049 4.398 4.350 -0.002 0.000 0.256 109 T C 2.127 176.838 174.700 0.019 0.000 1.042 109 T CA 1.033 63.130 62.100 -0.004 0.000 1.147 109 T CB -1.018 67.844 68.868 -0.009 0.000 0.865 109 T HN 0.212 nan 8.240 nan 0.000 0.421 110 G N 1.505 110.312 108.800 0.011 0.000 2.491 110 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.218 110 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.218 110 G C 1.672 176.613 174.900 0.069 0.000 1.180 110 G CA 1.365 46.491 45.100 0.044 0.000 0.774 110 G HN 0.511 nan 8.290 nan 0.000 0.562 111 V N 1.480 121.360 119.914 -0.058 0.000 2.759 111 V HA -0.017 4.102 4.120 -0.002 0.000 0.256 111 V C 3.144 179.266 176.094 0.048 0.000 1.080 111 V CA 1.545 63.774 62.300 -0.119 0.000 1.101 111 V CB -0.645 31.061 31.823 -0.195 0.000 0.698 111 V HN 0.494 nan 8.190 nan 0.000 0.477 112 A N 0.716 123.572 122.820 0.060 0.000 2.121 112 A HA 0.064 4.383 4.320 -0.002 0.000 0.218 112 A C 2.148 179.789 177.584 0.095 0.000 1.154 112 A CA 1.327 53.403 52.037 0.064 0.000 0.679 112 A CB -0.569 18.447 19.000 0.027 0.000 0.795 112 A HN 0.551 nan 8.150 nan 0.000 0.458 113 G N -2.456 106.429 108.800 0.141 0.000 3.181 113 G HA2 0.261 4.220 3.960 -0.002 0.000 0.219 113 G HA3 0.261 4.220 3.960 -0.002 0.000 0.219 113 G C 0.324 175.247 174.900 0.038 0.000 1.182 113 G CA -0.098 45.049 45.100 0.078 0.000 0.791 113 G HN 0.364 nan 8.290 nan 0.000 0.537 114 F N 0.927 120.856 119.950 -0.036 0.000 2.713 114 F HA 0.202 4.727 4.527 -0.003 0.000 0.294 114 F C 2.196 177.969 175.800 -0.045 0.000 1.152 114 F CA -0.132 57.841 58.000 -0.045 0.000 1.385 114 F CB 0.169 39.122 39.000 -0.079 0.000 0.981 114 F HN -0.013 nan 8.300 nan 0.000 0.514 115 T N -0.133 114.465 114.554 0.073 0.000 2.653 115 T HA -0.253 4.096 4.350 -0.002 0.000 0.268 115 T C 2.005 176.713 174.700 0.012 0.000 1.035 115 T CA 1.876 63.997 62.100 0.034 0.000 1.154 115 T CB -0.130 68.740 68.868 0.004 0.000 0.862 115 T HN 0.315 nan 8.240 nan 0.000 0.441 116 N N 0.948 119.643 118.700 -0.009 0.000 2.142 116 N HA -0.029 4.710 4.740 -0.002 0.000 0.186 116 N C 2.166 177.671 175.510 -0.009 0.000 1.023 116 N CA 1.137 54.175 53.050 -0.020 0.000 0.852 116 N CB -0.471 37.994 38.487 -0.038 0.000 0.998 116 N HN 0.316 nan 8.380 nan 0.000 0.424 117 S N 1.397 117.109 115.700 0.021 0.000 2.402 117 S HA 0.075 4.544 4.470 -0.002 0.000 0.229 117 S C 2.180 176.770 174.600 -0.017 0.000 1.021 117 S CA 0.390 58.603 58.200 0.021 0.000 0.974 117 S CB -0.179 63.087 63.200 0.110 0.000 0.800 117 S HN 0.230 nan 8.310 nan 0.000 0.484 118 L N 1.290 122.518 121.223 0.009 0.000 2.046 118 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 118 L C 2.723 179.580 176.870 -0.022 0.000 1.077 118 L CA 1.072 55.906 54.840 -0.009 0.000 0.747 118 L CB -0.474 41.597 42.059 0.020 0.000 0.896 118 L HN 0.226 nan 8.230 nan 0.000 0.432 119 R N -0.191 120.296 120.500 -0.022 0.000 2.096 119 R HA -0.105 4.234 4.340 -0.002 0.000 0.235 119 R C 2.089 178.349 176.300 -0.067 0.000 1.127 119 R CA 1.364 57.441 56.100 -0.038 0.000 0.968 119 R CB -0.644 29.637 30.300 -0.033 0.000 0.861 119 R HN 0.434 nan 8.270 nan 0.000 0.440 120 M N 0.483 120.040 119.600 -0.071 0.000 2.175 120 M HA -0.062 4.417 4.480 -0.002 0.000 0.264 120 M C 2.312 178.513 176.300 -0.164 0.000 1.063 120 M CA 1.321 56.555 55.300 -0.110 0.000 1.119 120 M CB -0.268 32.284 32.600 -0.080 0.000 1.377 120 M HN 0.023 nan 8.290 nan 0.000 0.415 121 L N -0.253 120.909 121.223 -0.102 0.000 2.046 121 L HA -0.240 4.099 4.340 -0.002 0.000 0.208 121 L C 2.651 179.452 176.870 -0.115 0.000 1.077 121 L CA 1.451 56.262 54.840 -0.049 0.000 0.747 121 L CB -0.648 41.416 42.059 0.008 0.000 0.896 121 L HN 0.416 nan 8.230 nan 0.000 0.432 122 Q N -0.133 119.621 119.800 -0.077 0.000 2.170 122 Q HA -0.231 4.108 4.340 -0.002 0.000 0.203 122 Q C 2.001 177.915 176.000 -0.143 0.000 0.976 122 Q CA 1.353 57.117 55.803 -0.065 0.000 0.858 122 Q CB 0.123 28.843 28.738 -0.030 0.000 0.907 122 Q HN 0.545 nan 8.270 nan 0.000 0.433 123 Q N -0.221 119.461 119.800 -0.196 0.000 2.444 123 Q HA -0.002 4.337 4.340 -0.002 0.000 0.206 123 Q C -0.354 175.410 176.000 -0.393 0.000 0.948 123 Q CA 0.318 55.986 55.803 -0.226 0.000 0.946 123 Q CB 0.440 29.064 28.738 -0.189 0.000 1.027 123 Q HN 0.237 nan 8.270 nan 0.000 0.513 124 K N 0.143 120.140 120.400 -0.672 0.000 3.192 124 K HA -0.181 4.138 4.320 -0.002 0.000 0.278 124 K C -0.708 175.102 176.600 -1.317 0.000 1.164 124 K CA 0.492 55.917 56.287 -1.436 0.000 0.816 124 K CB -1.391 30.546 32.500 -0.938 0.000 1.256 124 K HN 0.239 nan 8.250 nan 0.000 0.497 125 R N 0.477 120.519 120.500 -0.764 0.000 3.235 125 R HA 0.095 4.434 4.340 -0.002 0.000 0.232 125 R C 0.716 176.867 176.300 -0.248 0.000 1.475 125 R CA -0.296 55.545 56.100 -0.431 0.000 1.405 125 R CB -0.223 29.936 30.300 -0.235 0.000 1.266 125 R HN 0.277 nan 8.270 nan 0.000 0.650 126 W N 0.917 122.218 121.300 0.001 0.000 2.333 126 W HA -0.179 4.481 4.660 -0.000 0.000 0.316 126 W C 1.221 177.750 176.519 0.016 0.000 1.215 126 W CA 0.446 57.799 57.345 0.014 0.000 1.278 126 W CB -0.050 29.426 29.460 0.028 0.000 1.154 126 W HN 0.380 nan 8.180 nan 0.000 0.486 127 D N 0.152 120.687 120.400 0.225 0.000 2.144 127 D HA -0.138 4.501 4.640 -0.002 0.000 0.200 127 D C 1.819 178.168 176.300 0.082 0.000 0.978 127 D CA 1.377 55.459 54.000 0.137 0.000 0.833 127 D CB -0.542 40.318 40.800 0.099 0.000 0.961 127 D HN 0.273 nan 8.370 nan 0.000 0.470 128 E N 0.614 120.840 120.200 0.043 0.000 2.051 128 E HA -0.156 4.193 4.350 -0.002 0.000 0.192 128 E C 2.122 178.735 176.600 0.022 0.000 0.991 128 E CA 1.079 57.486 56.400 0.012 0.000 0.799 128 E CB -0.110 29.575 29.700 -0.025 0.000 0.748 128 E HN 0.208 nan 8.360 nan 0.000 0.449 129 A N 1.555 124.397 122.820 0.036 0.000 1.908 129 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 129 A C 2.409 180.035 177.584 0.070 0.000 1.181 129 A CA 1.850 53.910 52.037 0.038 0.000 0.627 129 A CB -0.716 18.311 19.000 0.046 0.000 0.818 129 A HN 0.307 nan 8.150 nan 0.000 0.445 130 A N -0.723 122.164 122.820 0.111 0.000 1.902 130 A HA -0.013 4.306 4.320 -0.002 0.000 0.217 130 A C 2.241 179.858 177.584 0.054 0.000 1.181 130 A CA 1.839 53.948 52.037 0.120 0.000 0.623 130 A CB -0.878 18.206 19.000 0.140 0.000 0.818 130 A HN 0.399 nan 8.150 nan 0.000 0.443 131 V N 0.949 120.878 119.914 0.025 0.000 2.358 131 V HA -0.242 3.877 4.120 -0.002 0.000 0.246 131 V C 2.487 178.564 176.094 -0.029 0.000 1.047 131 V CA 2.038 64.326 62.300 -0.022 0.000 1.035 131 V CB -0.895 30.919 31.823 -0.015 0.000 0.658 131 V HN 0.737 nan 8.190 nan 0.000 0.452 132 N N 0.295 118.995 118.700 0.001 0.000 2.120 132 N HA -0.153 4.586 4.740 -0.002 0.000 0.188 132 N C 1.887 177.426 175.510 0.047 0.000 1.024 132 N CA 1.501 54.553 53.050 0.002 0.000 0.852 132 N CB -0.088 38.401 38.487 0.003 0.000 1.003 132 N HN 0.420 nan 8.380 nan 0.000 0.424 133 L N 0.743 122.043 121.223 0.129 0.000 2.131 133 L HA -0.107 4.232 4.340 -0.002 0.000 0.210 133 L C 2.487 179.535 176.870 0.297 0.000 1.092 133 L CA 1.052 56.095 54.840 0.339 0.000 0.759 133 L CB -0.350 41.968 42.059 0.431 0.000 0.903 133 L HN 0.181 nan 8.230 nan 0.000 0.435 134 A N -0.356 122.450 122.820 -0.024 0.000 2.119 134 A HA -0.096 4.223 4.320 -0.002 0.000 0.217 134 A C 1.323 178.726 177.584 -0.302 0.000 1.153 134 A CA 0.686 52.435 52.037 -0.480 0.000 0.692 134 A CB -0.244 18.199 19.000 -0.928 0.000 0.799 134 A HN 0.281 nan 8.150 nan 0.000 0.458 135 K N 1.847 122.189 120.400 -0.097 0.000 2.480 135 K HA 0.224 4.543 4.320 -0.002 0.000 0.241 135 K C -0.562 176.044 176.600 0.009 0.000 1.261 135 K CA 0.286 56.546 56.287 -0.044 0.000 1.193 135 K CB -0.309 32.157 32.500 -0.056 0.000 1.598 135 K HN 0.507 nan 8.250 nan 0.000 0.278 136 S N -1.190 114.581 115.700 0.119 0.000 2.565 136 S HA 0.272 4.741 4.470 -0.002 0.000 0.269 136 S C 0.517 175.270 174.600 0.255 0.000 1.153 136 S CA -1.178 57.121 58.200 0.164 0.000 0.835 136 S CB 2.004 65.401 63.200 0.329 0.000 1.122 136 S HN 0.452 nan 8.310 nan 0.000 0.462 137 R N -0.270 120.366 120.500 0.228 0.000 2.096 137 R HA -0.107 4.232 4.340 -0.002 0.000 0.235 137 R C 1.827 178.315 176.300 0.313 0.000 1.127 137 R CA 1.856 58.089 56.100 0.222 0.000 0.968 137 R CB -0.474 29.933 30.300 0.179 0.000 0.861 137 R HN 0.789 nan 8.270 nan 0.000 0.440 138 W N 0.840 122.281 121.300 0.236 0.000 2.302 138 W HA -0.329 4.331 4.660 -0.000 0.000 0.320 138 W C 1.908 178.574 176.519 0.245 0.000 1.241 138 W CA 2.076 59.575 57.345 0.256 0.000 1.264 138 W CB -1.056 28.627 29.460 0.373 0.000 1.154 138 W HN 0.213 nan 8.180 nan 0.000 0.483 139 Y N 1.527 121.853 120.300 0.043 0.000 2.242 139 Y HA -0.201 4.348 4.550 -0.001 0.000 0.291 139 Y C 2.086 177.908 175.900 -0.129 0.000 1.137 139 Y CA 2.653 60.591 58.100 -0.270 0.000 1.181 139 Y CB -0.894 37.504 38.460 -0.104 0.000 0.989 139 Y HN 0.021 nan 8.280 nan 0.000 0.527 140 N N -0.529 118.240 118.700 0.115 0.000 2.331 140 N HA -0.148 4.591 4.740 -0.002 0.000 0.180 140 N C 1.576 177.053 175.510 -0.055 0.000 1.019 140 N CA 1.163 54.218 53.050 0.008 0.000 0.881 140 N CB -0.040 38.506 38.487 0.099 0.000 0.972 140 N HN 0.373 nan 8.380 nan 0.000 0.435 141 Q N -0.493 119.300 119.800 -0.012 0.000 2.163 141 Q HA 0.063 4.402 4.340 -0.002 0.000 0.198 141 Q C 0.450 176.409 176.000 -0.068 0.000 0.954 141 Q CA 1.072 56.867 55.803 -0.013 0.000 0.851 141 Q CB 0.100 28.872 28.738 0.057 0.000 0.928 141 Q HN 0.436 nan 8.270 nan 0.000 0.459 142 T N -2.073 112.399 114.554 -0.137 0.000 3.542 142 T HA 0.264 4.614 4.350 -0.002 0.000 0.276 142 T C -2.300 172.195 174.700 -0.342 0.000 1.412 142 T CA -1.462 60.534 62.100 -0.174 0.000 1.664 142 T CB 1.340 70.168 68.868 -0.067 0.000 0.863 142 T HN -0.123 nan 8.240 nan 0.000 0.661 143 P HA -0.135 nan 4.420 nan 0.000 0.215 143 P C 1.212 178.267 177.300 -0.407 0.000 1.153 143 P CA 1.241 63.978 63.100 -0.604 0.000 0.853 143 P CB 0.198 31.548 31.700 -0.583 0.000 0.788 144 N N -0.337 118.209 118.700 -0.258 0.000 2.142 144 N HA -0.130 4.609 4.740 -0.002 0.000 0.186 144 N C 2.046 177.459 175.510 -0.161 0.000 1.023 144 N CA 0.923 53.864 53.050 -0.182 0.000 0.852 144 N CB -0.757 37.652 38.487 -0.130 0.000 0.998 144 N HN 0.192 nan 8.380 nan 0.000 0.424 145 R N 0.837 121.253 120.500 -0.141 0.000 2.062 145 R HA 0.008 4.347 4.340 -0.002 0.000 0.231 145 R C 2.089 178.329 176.300 -0.100 0.000 1.136 145 R CA 1.341 57.402 56.100 -0.065 0.000 0.948 145 R CB -0.319 29.996 30.300 0.025 0.000 0.845 145 R HN 0.161 nan 8.270 nan 0.000 0.430 146 A N 1.516 124.126 122.820 -0.349 0.000 1.927 146 A HA -0.251 4.068 4.320 -0.002 0.000 0.220 146 A C 2.012 179.459 177.584 -0.229 0.000 1.185 146 A CA 1.993 53.616 52.037 -0.689 0.000 0.639 146 A CB -0.461 17.681 19.000 -1.431 0.000 0.820 146 A HN 0.392 nan 8.150 nan 0.000 0.451 147 K N -0.851 119.469 120.400 -0.133 0.000 2.097 147 K HA -0.132 4.187 4.320 -0.002 0.000 0.206 147 K C 2.306 178.914 176.600 0.012 0.000 1.049 147 K CA 1.441 57.733 56.287 0.007 0.000 0.933 147 K CB -0.196 32.289 32.500 -0.024 0.000 0.717 147 K HN 0.443 nan 8.250 nan 0.000 0.442 148 R N 0.433 120.904 120.500 -0.049 0.000 2.075 148 R HA -0.078 4.261 4.340 -0.002 0.000 0.232 148 R C 2.317 178.681 176.300 0.106 0.000 1.126 148 R CA 1.188 57.232 56.100 -0.093 0.000 0.963 148 R CB -0.369 29.712 30.300 -0.365 0.000 0.858 148 R HN 0.018 nan 8.270 nan 0.000 0.435 149 V N 1.400 121.432 119.914 0.197 0.000 2.379 149 V HA -0.192 3.927 4.120 -0.002 0.000 0.245 149 V C 2.273 178.518 176.094 0.252 0.000 1.044 149 V CA 1.514 63.960 62.300 0.242 0.000 1.036 149 V CB -0.365 31.713 31.823 0.424 0.000 0.664 149 V HN 0.254 nan 8.190 nan 0.000 0.453 150 I N 0.147 120.937 120.570 0.367 0.000 2.226 150 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 150 I C 2.543 178.815 176.117 0.259 0.000 1.100 150 I CA 1.891 63.440 61.300 0.415 0.000 1.374 150 I CB -0.716 37.473 38.000 0.316 0.000 1.057 150 I HN 0.293 nan 8.210 nan 0.000 0.413 151 T N 0.106 114.747 114.554 0.145 0.000 2.833 151 T HA -0.150 4.199 4.350 -0.002 0.000 0.269 151 T C 1.885 176.599 174.700 0.023 0.000 1.054 151 T CA 1.908 64.055 62.100 0.077 0.000 1.135 151 T CB -0.288 68.604 68.868 0.040 0.000 0.869 151 T HN 0.400 nan 8.240 nan 0.000 0.466 152 T N 1.479 116.036 114.554 0.005 0.000 2.708 152 T HA -0.024 4.325 4.350 -0.002 0.000 0.266 152 T C 1.591 176.167 174.700 -0.207 0.000 1.037 152 T CA 1.154 63.160 62.100 -0.156 0.000 1.146 152 T CB -0.572 68.187 68.868 -0.181 0.000 0.865 152 T HN 0.398 nan 8.240 nan 0.000 0.435 153 F N 0.902 120.804 119.950 -0.081 0.000 2.234 153 F HA 0.037 4.564 4.527 -0.001 0.000 0.299 153 F C 2.757 178.428 175.800 -0.215 0.000 1.087 153 F CA 0.678 58.599 58.000 -0.132 0.000 1.340 153 F CB -0.110 38.918 39.000 0.048 0.000 1.031 153 F HN -0.040 nan 8.300 nan 0.000 0.500 154 R N 0.255 120.824 120.500 0.115 0.000 2.090 154 R HA -0.126 4.213 4.340 -0.002 0.000 0.228 154 R C 2.043 178.256 176.300 -0.145 0.000 1.110 154 R CA 1.915 58.051 56.100 0.060 0.000 0.973 154 R CB -0.316 30.047 30.300 0.105 0.000 0.869 154 R HN 0.336 nan 8.270 nan 0.000 0.440 155 T N -4.391 110.056 114.554 -0.179 0.000 3.015 155 T HA 0.194 4.543 4.350 -0.002 0.000 0.250 155 T C 1.305 175.806 174.700 -0.332 0.000 1.057 155 T CA 0.453 62.426 62.100 -0.211 0.000 1.066 155 T CB 0.658 69.454 68.868 -0.121 0.000 0.959 155 T HN 0.351 nan 8.240 nan 0.000 0.488 156 G N 1.976 110.518 108.800 -0.431 0.000 2.168 156 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.257 156 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.257 156 G C 0.246 174.909 174.900 -0.395 0.000 0.997 156 G CA 0.857 45.682 45.100 -0.458 0.000 0.708 156 G HN 1.241 nan 8.290 nan 0.000 0.520 157 T N -4.958 109.379 114.554 -0.360 0.000 2.864 157 T HA 0.576 4.925 4.350 -0.002 0.000 0.289 157 T C 0.276 174.758 174.700 -0.362 0.000 1.082 157 T CA -0.550 61.363 62.100 -0.312 0.000 1.009 157 T CB 1.342 70.143 68.868 -0.113 0.000 1.234 157 T HN 0.271 nan 8.240 nan 0.000 0.526 158 W N 0.487 121.786 121.300 -0.002 0.000 3.325 158 W HA 0.240 4.900 4.660 -0.001 0.000 0.370 158 W C 0.922 177.501 176.519 0.099 0.000 1.169 158 W CA -0.540 56.837 57.345 0.053 0.000 1.874 158 W CB 0.105 29.580 29.460 0.025 0.000 1.076 158 W HN 0.745 nan 8.180 nan 0.000 0.684 159 D N 0.784 121.306 120.400 0.203 0.000 2.133 159 D HA -0.242 4.397 4.640 -0.002 0.000 0.195 159 D C 2.189 178.564 176.300 0.125 0.000 0.997 159 D CA 1.797 55.882 54.000 0.141 0.000 0.840 159 D CB -0.638 40.201 40.800 0.065 0.000 0.947 159 D HN 0.234 nan 8.370 nan 0.000 0.452 160 A N -0.324 122.567 122.820 0.118 0.000 2.121 160 A HA -0.146 4.174 4.320 -0.002 0.000 0.218 160 A C 1.347 178.840 177.584 -0.152 0.000 1.154 160 A CA 0.806 52.825 52.037 -0.029 0.000 0.679 160 A CB -0.572 18.381 19.000 -0.079 0.000 0.795 160 A HN 0.265 nan 8.150 nan 0.000 0.458 161 Y N -0.340 120.041 120.300 0.134 0.000 2.458 161 Y HA 0.202 4.751 4.550 -0.002 0.000 0.256 161 Y C 0.693 176.631 175.900 0.064 0.000 1.159 161 Y CA 0.390 58.557 58.100 0.111 0.000 1.261 161 Y CB 0.117 38.681 38.460 0.173 0.000 1.119 161 Y HN 0.509 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.500 120.400 0.167 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.347 56.287 0.100 0.000 0.838 162 K CB 0.000 32.528 32.500 0.047 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543