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 5lzm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.810 176.300 -0.817 0.000 1.140 1 M CA 0.000 54.801 55.300 -0.832 0.000 0.988 1 M CB 0.000 31.696 32.600 -1.506 0.000 1.302 2 N N 2.833 121.176 118.700 -0.594 0.000 2.697 2 N HA 0.515 5.255 4.740 -0.001 0.000 0.272 2 N C 0.023 175.386 175.510 -0.246 0.000 1.381 2 N CA -0.902 51.985 53.050 -0.273 0.000 0.797 2 N CB 0.532 38.987 38.487 -0.053 0.000 1.523 2 N HN 0.618 nan 8.380 nan 0.000 0.518 3 I N -0.304 120.198 120.570 -0.114 0.000 2.194 3 I HA -0.083 4.087 4.170 -0.001 0.000 0.246 3 I C 1.170 177.091 176.117 -0.326 0.000 1.093 3 I CA 1.413 62.575 61.300 -0.230 0.000 1.355 3 I CB -0.593 37.221 38.000 -0.310 0.000 1.046 3 I HN 0.606 nan 8.210 nan 0.000 0.413 4 F N 0.868 120.714 119.950 -0.172 0.000 2.134 4 F HA -0.168 4.359 4.527 -0.001 0.000 0.299 4 F C 2.465 178.285 175.800 0.033 0.000 1.097 4 F CA 1.759 59.677 58.000 -0.136 0.000 1.264 4 F CB -0.774 38.090 39.000 -0.226 0.000 1.001 4 F HN 0.132 nan 8.300 nan 0.000 0.479 5 E N -0.160 120.080 120.200 0.067 0.000 2.106 5 E HA -0.227 4.123 4.350 -0.001 0.000 0.192 5 E C 2.204 178.735 176.600 -0.115 0.000 0.984 5 E CA 1.194 57.574 56.400 -0.035 0.000 0.806 5 E CB -0.286 29.326 29.700 -0.146 0.000 0.750 5 E HN 0.403 nan 8.360 nan 0.000 0.458 6 M N 0.736 120.176 119.600 -0.266 0.000 2.067 6 M HA -0.187 4.293 4.480 -0.001 0.000 0.260 6 M C 2.094 178.311 176.300 -0.139 0.000 1.069 6 M CA 1.590 56.658 55.300 -0.387 0.000 1.117 6 M CB -0.019 32.300 32.600 -0.469 0.000 1.334 6 M HN 0.133 nan 8.290 nan 0.000 0.407 7 L N -0.262 120.910 121.223 -0.085 0.000 2.141 7 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 7 L C 2.617 179.468 176.870 -0.032 0.000 1.094 7 L CA 1.068 55.868 54.840 -0.066 0.000 0.763 7 L CB -0.609 41.333 42.059 -0.196 0.000 0.908 7 L HN 0.338 nan 8.230 nan 0.000 0.437 8 R N 0.843 121.370 120.500 0.044 0.000 2.096 8 R HA -0.135 4.205 4.340 -0.001 0.000 0.235 8 R C 2.000 178.297 176.300 -0.005 0.000 1.127 8 R CA 1.550 57.630 56.100 -0.034 0.000 0.968 8 R CB -0.482 29.861 30.300 0.071 0.000 0.861 8 R HN 0.268 nan 8.270 nan 0.000 0.440 9 I N 0.495 121.092 120.570 0.045 0.000 2.202 9 I HA -0.243 3.926 4.170 -0.001 0.000 0.242 9 I C 1.532 177.707 176.117 0.096 0.000 1.091 9 I CA 1.597 62.952 61.300 0.091 0.000 1.368 9 I CB -0.313 37.806 38.000 0.198 0.000 1.058 9 I HN 0.188 nan 8.210 nan 0.000 0.410 10 D N 0.414 120.895 120.400 0.134 0.000 2.178 10 D HA -0.140 4.500 4.640 -0.001 0.000 0.202 10 D C 2.079 178.431 176.300 0.087 0.000 0.974 10 D CA 1.108 55.187 54.000 0.131 0.000 0.841 10 D CB -0.062 40.849 40.800 0.185 0.000 0.953 10 D HN 0.382 nan 8.370 nan 0.000 0.478 11 E N -0.061 120.171 120.200 0.053 0.000 2.307 11 E HA 0.227 4.577 4.350 -0.001 0.000 0.195 11 E C 1.407 178.011 176.600 0.007 0.000 0.975 11 E CA 0.524 56.962 56.400 0.062 0.000 0.878 11 E CB 0.654 30.399 29.700 0.075 0.000 0.845 11 E HN 0.189 nan 8.360 nan 0.000 0.488 12 G N 1.599 110.376 108.800 -0.039 0.000 2.782 12 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.228 12 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.228 12 G C -1.033 173.815 174.900 -0.087 0.000 1.372 12 G CA -0.162 44.897 45.100 -0.069 0.000 0.862 12 G HN 0.178 nan 8.290 nan 0.000 0.547 13 L N -0.107 121.065 121.223 -0.086 0.000 2.439 13 L HA 0.884 5.223 4.340 -0.001 0.000 0.270 13 L C -0.139 176.695 176.870 -0.060 0.000 0.972 13 L CA -0.714 54.089 54.840 -0.061 0.000 0.836 13 L CB 1.709 43.739 42.059 -0.048 0.000 1.255 13 L HN 0.804 nan 8.230 nan 0.000 0.404 14 R N 5.623 126.115 120.500 -0.014 0.000 2.538 14 R HA 0.479 4.818 4.340 -0.001 0.000 0.292 14 R C -0.034 176.326 176.300 0.100 0.000 1.008 14 R CA -0.707 55.389 56.100 -0.007 0.000 0.896 14 R CB 1.914 32.108 30.300 -0.177 0.000 1.187 14 R HN 0.722 nan 8.270 nan 0.000 0.440 15 L N 1.465 122.729 121.223 0.070 0.000 2.567 15 L HA 0.175 4.514 4.340 -0.001 0.000 0.225 15 L C -0.091 176.833 176.870 0.089 0.000 1.119 15 L CA 0.747 55.631 54.840 0.073 0.000 0.871 15 L CB -0.194 41.890 42.059 0.041 0.000 1.036 15 L HN 0.324 nan 8.230 nan 0.000 0.459 16 K N 0.088 120.562 120.400 0.123 0.000 2.318 16 K HA 0.492 4.812 4.320 -0.001 0.000 0.249 16 K C -0.335 176.384 176.600 0.199 0.000 0.942 16 K CA -0.652 55.710 56.287 0.125 0.000 0.808 16 K CB 2.464 35.022 32.500 0.097 0.000 1.189 16 K HN -0.137 nan 8.250 nan 0.000 0.428 17 I N 3.349 124.005 120.570 0.143 0.000 3.017 17 I HA -0.156 4.014 4.170 -0.001 0.000 0.310 17 I C -0.125 176.138 176.117 0.244 0.000 1.220 17 I CA 0.731 62.114 61.300 0.139 0.000 1.450 17 I CB -0.252 37.785 38.000 0.062 0.000 1.317 17 I HN 0.603 nan 8.210 nan 0.000 0.570 18 Y N 4.142 124.547 120.300 0.174 0.000 2.689 18 Y HA 0.669 5.218 4.550 -0.001 0.000 0.333 18 Y C -1.321 174.666 175.900 0.145 0.000 1.190 18 Y CA -1.591 56.594 58.100 0.143 0.000 1.063 18 Y CB 1.006 39.515 38.460 0.081 0.000 1.294 18 Y HN 0.270 nan 8.280 nan 0.000 0.466 19 K N 1.796 122.304 120.400 0.179 0.000 2.164 19 K HA 0.274 4.593 4.320 -0.001 0.000 0.258 19 K C -1.132 175.547 176.600 0.132 0.000 0.951 19 K CA -0.912 55.353 56.287 -0.037 0.000 0.844 19 K CB 1.509 33.935 32.500 -0.123 0.000 1.099 19 K HN 0.842 nan 8.250 nan 0.000 0.435 20 D N 0.144 120.534 120.400 -0.017 0.000 2.414 20 D HA -0.075 4.564 4.640 -0.001 0.000 0.251 20 D C 1.221 177.532 176.300 0.019 0.000 1.252 20 D CA -0.249 53.810 54.000 0.098 0.000 0.999 20 D CB 0.251 41.092 40.800 0.068 0.000 1.093 20 D HN 0.589 nan 8.370 nan 0.000 0.515 21 T N -2.612 111.961 114.554 0.032 0.000 2.803 21 T HA -0.193 4.157 4.350 -0.001 0.000 0.269 21 T C 1.152 175.794 174.700 -0.097 0.000 1.052 21 T CA 1.092 63.184 62.100 -0.013 0.000 1.136 21 T CB -0.330 68.543 68.868 0.009 0.000 0.864 21 T HN 0.431 nan 8.240 nan 0.000 0.467 22 E N 0.891 120.976 120.200 -0.191 0.000 2.481 22 E HA 0.204 4.553 4.350 -0.001 0.000 0.195 22 E C 1.758 178.036 176.600 -0.536 0.000 1.047 22 E CA 0.645 56.810 56.400 -0.391 0.000 0.867 22 E CB -0.023 29.287 29.700 -0.649 0.000 0.858 22 E HN 0.793 nan 8.360 nan 0.000 0.513 23 G N 0.917 109.487 108.800 -0.383 0.000 2.175 23 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.244 23 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.244 23 G C -0.170 174.526 174.900 -0.339 0.000 0.982 23 G CA 0.017 44.916 45.100 -0.336 0.000 0.641 23 G HN 0.134 nan 8.290 nan 0.000 0.527 24 Y N -0.195 119.987 120.300 -0.196 0.000 2.307 24 Y HA 0.645 5.195 4.550 -0.001 0.000 0.324 24 Y C 0.742 176.475 175.900 -0.279 0.000 1.238 24 Y CA -1.956 56.002 58.100 -0.236 0.000 1.280 24 Y CB 0.323 38.714 38.460 -0.116 0.000 1.248 24 Y HN 0.135 nan 8.280 nan 0.000 0.508 25 Y N 1.090 121.436 120.300 0.076 0.000 2.496 25 Y HA 0.295 4.844 4.550 -0.001 0.000 0.334 25 Y C 0.503 176.311 175.900 -0.153 0.000 1.080 25 Y CA 0.036 58.097 58.100 -0.065 0.000 1.355 25 Y CB 0.119 38.560 38.460 -0.032 0.000 1.193 25 Y HN 0.501 nan 8.280 nan 0.000 0.523 26 T N 4.618 119.055 114.554 -0.195 0.000 2.883 26 T HA 0.715 5.065 4.350 -0.001 0.000 0.296 26 T C -1.207 173.271 174.700 -0.369 0.000 1.117 26 T CA -0.722 61.163 62.100 -0.358 0.000 1.006 26 T CB 2.140 70.633 68.868 -0.624 0.000 1.191 26 T HN 0.483 nan 8.240 nan 0.000 0.508 27 I N -0.180 120.353 120.570 -0.063 0.000 3.006 27 I HA 0.592 4.761 4.170 -0.001 0.000 0.306 27 I C 0.610 176.882 176.117 0.258 0.000 1.250 27 I CA 0.319 61.708 61.300 0.148 0.000 0.996 27 I CB 1.664 39.739 38.000 0.125 0.000 1.261 27 I HN 0.927 nan 8.210 nan 0.000 0.442 28 G N 4.862 113.816 108.800 0.256 0.000 2.556 28 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.283 28 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.283 28 G C -0.082 174.910 174.900 0.154 0.000 1.177 28 G CA 0.337 45.539 45.100 0.170 0.000 0.978 28 G HN 0.728 nan 8.290 nan 0.000 0.554 29 I N 2.704 123.313 120.570 0.065 0.000 2.234 29 I HA 0.476 4.646 4.170 -0.001 0.000 0.287 29 I C 1.430 177.636 176.117 0.148 0.000 1.131 29 I CA 0.927 62.178 61.300 -0.082 0.000 1.335 29 I CB 0.230 37.834 38.000 -0.661 0.000 1.511 29 I HN 1.789 nan 8.210 nan 0.000 0.588 30 G N 2.733 111.693 108.800 0.266 0.000 2.198 30 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.260 30 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.260 30 G C 0.215 175.231 174.900 0.195 0.000 1.025 30 G CA 0.013 45.304 45.100 0.317 0.000 0.769 30 G HN 0.740 nan 8.290 nan 0.000 0.507 31 H N -0.296 118.840 119.070 0.109 0.000 3.067 31 H HA 0.493 5.048 4.556 -0.001 0.000 0.265 31 H C 0.799 176.114 175.328 -0.022 0.000 1.234 31 H CA -0.677 55.388 56.048 0.029 0.000 1.452 31 H CB 0.192 29.994 29.762 0.066 0.000 1.527 31 H HN 0.421 nan 8.280 nan 0.000 0.486 32 L N 5.319 126.300 121.223 -0.403 0.000 2.499 32 L HA 0.050 4.389 4.340 -0.001 0.000 0.273 32 L C -0.126 176.564 176.870 -0.299 0.000 1.195 32 L CA 0.471 55.150 54.840 -0.270 0.000 0.882 32 L CB 0.355 42.288 42.059 -0.212 0.000 1.133 32 L HN 0.836 nan 8.230 nan 0.000 0.483 33 L N 3.151 124.311 121.223 -0.105 0.000 2.286 33 L HA 0.276 4.615 4.340 -0.001 0.000 0.203 33 L C 0.821 177.663 176.870 -0.048 0.000 1.068 33 L CA 0.665 55.486 54.840 -0.032 0.000 0.811 33 L CB -0.026 42.059 42.059 0.043 0.000 0.989 33 L HN 0.807 nan 8.230 nan 0.000 0.467 34 T N -1.889 112.641 114.554 -0.040 0.000 2.893 34 T HA 0.208 4.557 4.350 -0.001 0.000 0.337 34 T C -0.409 174.208 174.700 -0.138 0.000 1.587 34 T CA -0.629 61.431 62.100 -0.068 0.000 1.066 34 T CB 1.514 70.381 68.868 -0.001 0.000 1.414 34 T HN -0.036 nan 8.240 nan 0.000 0.488 35 K N 0.940 121.171 120.400 -0.281 0.000 2.361 35 K HA 0.189 4.508 4.320 -0.001 0.000 0.194 35 K C 0.989 177.503 176.600 -0.144 0.000 1.032 35 K CA -0.038 55.935 56.287 -0.523 0.000 1.048 35 K CB 0.428 32.494 32.500 -0.724 0.000 0.842 35 K HN 0.532 nan 8.250 nan 0.000 0.526 36 S N 1.941 117.622 115.700 -0.032 0.000 2.572 36 S HA 0.086 4.555 4.470 -0.001 0.000 0.279 36 S C -1.849 172.851 174.600 0.168 0.000 1.341 36 S CA -1.144 57.086 58.200 0.050 0.000 1.043 36 S CB 0.767 63.985 63.200 0.030 0.000 0.887 36 S HN -0.109 nan 8.310 nan 0.000 0.516 37 P HA 0.074 nan 4.420 nan 0.000 0.234 37 P C 0.070 177.552 177.300 0.302 0.000 1.167 37 P CA 0.415 63.641 63.100 0.210 0.000 0.763 37 P CB -0.015 31.759 31.700 0.123 0.000 0.835 38 S N 0.101 115.919 115.700 0.197 0.000 2.475 38 S HA 0.186 4.656 4.470 -0.001 0.000 0.281 38 S C 0.985 175.524 174.600 -0.102 0.000 1.198 38 S CA -0.676 57.578 58.200 0.089 0.000 1.063 38 S CB 0.250 63.465 63.200 0.026 0.000 0.972 38 S HN -0.122 nan 8.310 nan 0.000 0.486 39 L N 5.670 126.761 121.223 -0.220 0.000 2.353 39 L HA 0.053 4.392 4.340 -0.001 0.000 0.220 39 L C 1.831 178.503 176.870 -0.329 0.000 1.133 39 L CA 1.620 56.119 54.840 -0.568 0.000 0.798 39 L CB -0.561 41.315 42.059 -0.305 0.000 0.922 39 L HN 0.729 nan 8.230 nan 0.000 0.445 40 N N -0.631 117.965 118.700 -0.172 0.000 2.290 40 N HA -0.027 4.713 4.740 -0.001 0.000 0.179 40 N C 1.775 177.227 175.510 -0.097 0.000 1.016 40 N CA 1.053 54.038 53.050 -0.108 0.000 0.871 40 N CB 0.100 38.552 38.487 -0.058 0.000 0.987 40 N HN 0.472 nan 8.380 nan 0.000 0.431 41 A N 1.390 124.158 122.820 -0.087 0.000 1.933 41 A HA -0.028 4.292 4.320 -0.001 0.000 0.218 41 A C 2.355 179.889 177.584 -0.084 0.000 1.175 41 A CA 1.783 53.783 52.037 -0.061 0.000 0.628 41 A CB -0.620 18.363 19.000 -0.029 0.000 0.814 41 A HN 0.328 nan 8.150 nan 0.000 0.444 42 A N -0.229 122.493 122.820 -0.164 0.000 1.877 42 A HA -0.171 4.148 4.320 -0.001 0.000 0.216 42 A C 2.110 179.620 177.584 -0.123 0.000 1.186 42 A CA 1.962 53.893 52.037 -0.177 0.000 0.620 42 A CB -0.445 18.307 19.000 -0.412 0.000 0.822 42 A HN 0.509 nan 8.150 nan 0.000 0.443 43 K N -0.542 119.773 120.400 -0.141 0.000 2.147 43 K HA -0.084 4.236 4.320 -0.001 0.000 0.205 43 K C 2.433 179.004 176.600 -0.049 0.000 1.049 43 K CA 1.289 57.526 56.287 -0.084 0.000 0.936 43 K CB -0.164 32.285 32.500 -0.084 0.000 0.722 43 K HN 0.436 nan 8.250 nan 0.000 0.446 44 S N 0.508 116.178 115.700 -0.050 0.000 2.371 44 S HA -0.117 4.353 4.470 -0.001 0.000 0.224 44 S C 1.746 176.335 174.600 -0.019 0.000 1.029 44 S CA 1.033 59.214 58.200 -0.031 0.000 0.978 44 S CB -0.064 63.117 63.200 -0.032 0.000 0.833 44 S HN 0.198 nan 8.310 nan 0.000 0.466 45 E N 1.017 121.206 120.200 -0.019 0.000 2.077 45 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 45 E C 2.076 178.687 176.600 0.017 0.000 0.989 45 E CA 0.798 57.200 56.400 0.002 0.000 0.800 45 E CB -0.652 29.051 29.700 0.005 0.000 0.746 45 E HN 0.445 nan 8.360 nan 0.000 0.452 46 L N 1.983 123.211 121.223 0.009 0.000 1.989 46 L HA -0.202 4.138 4.340 -0.001 0.000 0.211 46 L C 1.582 178.453 176.870 0.002 0.000 1.071 46 L CA 2.022 56.870 54.840 0.014 0.000 0.749 46 L CB -0.659 41.404 42.059 0.007 0.000 0.890 46 L HN -0.061 nan 8.230 nan 0.000 0.431 47 D N -0.325 120.073 120.400 -0.005 0.000 2.158 47 D HA -0.254 4.386 4.640 -0.001 0.000 0.197 47 D C 2.148 178.446 176.300 -0.003 0.000 0.995 47 D CA 1.571 55.568 54.000 -0.006 0.000 0.846 47 D CB -0.100 40.695 40.800 -0.009 0.000 0.941 47 D HN 0.442 nan 8.370 nan 0.000 0.456 48 K N 0.606 121.006 120.400 -0.000 0.000 2.026 48 K HA -0.096 4.224 4.320 -0.001 0.000 0.208 48 K C 2.020 178.623 176.600 0.006 0.000 1.048 48 K CA 1.391 57.680 56.287 0.004 0.000 0.929 48 K CB -0.074 32.429 32.500 0.006 0.000 0.713 48 K HN 0.030 nan 8.250 nan 0.000 0.439 49 A N 0.937 123.763 122.820 0.010 0.000 1.933 49 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 49 A C 1.925 179.494 177.584 -0.025 0.000 1.175 49 A CA 1.320 53.354 52.037 -0.004 0.000 0.628 49 A CB -0.357 18.640 19.000 -0.005 0.000 0.814 49 A HN 0.326 nan 8.150 nan 0.000 0.444 50 I N -1.346 119.211 120.570 -0.020 0.000 3.030 50 I HA 0.119 4.288 4.170 -0.001 0.000 0.270 50 I C 1.765 177.876 176.117 -0.010 0.000 1.211 50 I CA 1.111 62.400 61.300 -0.019 0.000 1.479 50 I CB -1.526 36.466 38.000 -0.014 0.000 1.105 50 I HN 0.510 nan 8.210 nan 0.000 0.447 51 G N 3.057 111.853 108.800 -0.007 0.000 2.182 51 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.248 51 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.248 51 G C 0.335 175.233 174.900 -0.004 0.000 1.042 51 G CA 0.576 45.673 45.100 -0.004 0.000 0.775 51 G HN 0.619 nan 8.290 nan 0.000 0.501 52 R N -2.243 118.254 120.500 -0.004 0.000 2.728 52 R HA 0.425 4.764 4.340 -0.001 0.000 0.274 52 R C -1.128 175.169 176.300 -0.004 0.000 1.030 52 R CA -0.981 55.117 56.100 -0.004 0.000 0.876 52 R CB 0.270 30.568 30.300 -0.003 0.000 1.259 52 R HN 0.058 nan 8.270 nan 0.000 0.468 53 N N -0.213 118.485 118.700 -0.004 0.000 2.408 53 N HA 0.250 4.990 4.740 -0.001 0.000 0.257 53 N C -0.374 175.134 175.510 -0.003 0.000 1.064 53 N CA -0.395 52.652 53.050 -0.005 0.000 0.952 53 N CB 1.264 39.748 38.487 -0.005 0.000 1.093 53 N HN 0.461 nan 8.380 nan 0.000 0.490 54 C N 1.149 120.446 119.300 -0.004 0.000 2.820 54 C HA 0.275 4.735 4.460 -0.001 0.000 0.323 54 C C 0.832 175.822 174.990 -0.001 0.000 1.279 54 C CA -0.286 58.731 59.018 -0.001 0.000 1.790 54 C CB -1.162 26.579 27.740 0.001 0.000 2.328 54 C HN 0.955 nan 8.230 nan 0.000 0.579 55 N N 0.428 119.124 118.700 -0.007 0.000 2.696 55 N HA -0.121 4.618 4.740 -0.001 0.000 0.256 55 N C 0.750 176.257 175.510 -0.005 0.000 1.031 55 N CA 1.288 54.333 53.050 -0.009 0.000 0.730 55 N CB -1.229 37.255 38.487 -0.005 0.000 0.894 55 N HN 0.913 nan 8.380 nan 0.000 0.544 56 G N -2.150 106.645 108.800 -0.008 0.000 2.175 56 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.265 56 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.265 56 G C 0.018 174.933 174.900 0.024 0.000 0.979 56 G CA 0.610 45.711 45.100 0.001 0.000 0.663 56 G HN 0.891 nan 8.290 nan 0.000 0.533 57 V N 1.390 121.317 119.914 0.022 0.000 2.841 57 V HA 0.800 4.919 4.120 -0.001 0.000 0.310 57 V C 0.329 176.440 176.094 0.027 0.000 1.090 57 V CA -0.407 61.911 62.300 0.031 0.000 0.930 57 V CB 2.130 33.969 31.823 0.027 0.000 1.014 57 V HN 0.754 nan 8.190 nan 0.000 0.425 58 I N 0.470 121.061 120.570 0.034 0.000 3.042 58 I HA 0.846 5.016 4.170 -0.001 0.000 0.310 58 I C 0.150 176.284 176.117 0.027 0.000 1.117 58 I CA -0.617 60.699 61.300 0.028 0.000 1.003 58 I CB 2.563 40.579 38.000 0.027 0.000 1.228 58 I HN 0.675 nan 8.210 nan 0.000 0.443 59 T N -0.658 113.908 114.554 0.021 0.000 2.847 59 T HA 0.275 4.624 4.350 -0.001 0.000 0.279 59 T C 0.796 175.510 174.700 0.025 0.000 0.984 59 T CA -0.447 61.665 62.100 0.020 0.000 0.988 59 T CB 1.691 70.568 68.868 0.014 0.000 1.040 59 T HN 0.896 nan 8.240 nan 0.000 0.528 60 K N 0.079 120.493 120.400 0.023 0.000 2.103 60 K HA -0.172 4.148 4.320 -0.001 0.000 0.207 60 K C 1.506 178.127 176.600 0.035 0.000 1.048 60 K CA 1.775 58.079 56.287 0.028 0.000 0.930 60 K CB -0.330 32.183 32.500 0.021 0.000 0.716 60 K HN 0.621 nan 8.250 nan 0.000 0.444 61 D N 0.665 121.081 120.400 0.026 0.000 2.097 61 D HA -0.146 4.494 4.640 -0.001 0.000 0.195 61 D C 1.652 177.970 176.300 0.031 0.000 0.989 61 D CA 1.293 55.308 54.000 0.025 0.000 0.827 61 D CB -0.001 40.807 40.800 0.013 0.000 0.966 61 D HN 0.314 nan 8.370 nan 0.000 0.456 62 E N 0.209 120.424 120.200 0.025 0.000 2.077 62 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 62 E C 2.064 178.684 176.600 0.033 0.000 0.989 62 E CA 1.109 57.521 56.400 0.019 0.000 0.800 62 E CB -0.097 29.609 29.700 0.009 0.000 0.746 62 E HN 0.232 nan 8.360 nan 0.000 0.452 63 A N 1.160 124.009 122.820 0.049 0.000 1.902 63 A HA -0.254 4.066 4.320 -0.001 0.000 0.217 63 A C 1.906 179.572 177.584 0.136 0.000 1.181 63 A CA 1.628 53.708 52.037 0.073 0.000 0.623 63 A CB -0.379 18.657 19.000 0.060 0.000 0.818 63 A HN 0.168 nan 8.150 nan 0.000 0.443 64 E N -0.742 119.539 120.200 0.136 0.000 2.152 64 E HA -0.138 4.212 4.350 -0.001 0.000 0.192 64 E C 2.021 178.733 176.600 0.187 0.000 0.983 64 E CA 1.149 57.676 56.400 0.212 0.000 0.818 64 E CB -0.047 29.733 29.700 0.135 0.000 0.758 64 E HN 0.679 nan 8.360 nan 0.000 0.467 65 K N 1.163 121.626 120.400 0.105 0.000 2.002 65 K HA -0.129 4.191 4.320 -0.001 0.000 0.209 65 K C 2.017 178.676 176.600 0.098 0.000 1.048 65 K CA 0.974 57.304 56.287 0.072 0.000 0.930 65 K CB -0.076 32.444 32.500 0.032 0.000 0.714 65 K HN 0.041 nan 8.250 nan 0.000 0.438 66 L N 0.269 121.539 121.223 0.078 0.000 2.042 66 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 66 L C 2.492 179.521 176.870 0.265 0.000 1.076 66 L CA 1.142 56.010 54.840 0.046 0.000 0.749 66 L CB -0.583 41.389 42.059 -0.144 0.000 0.893 66 L HN 0.256 nan 8.230 nan 0.000 0.432 67 F N 1.607 121.657 119.950 0.168 0.000 2.075 67 F HA -0.215 4.311 4.527 -0.001 0.000 0.297 67 F C 2.436 178.439 175.800 0.338 0.000 1.113 67 F CA 1.491 59.665 58.000 0.289 0.000 1.218 67 F CB -0.684 38.470 39.000 0.258 0.000 0.984 67 F HN 0.109 nan 8.300 nan 0.000 0.472 68 N N 0.717 119.576 118.700 0.264 0.000 2.061 68 N HA -0.233 4.506 4.740 -0.001 0.000 0.193 68 N C 1.839 177.454 175.510 0.175 0.000 1.030 68 N CA 1.924 55.078 53.050 0.174 0.000 0.856 68 N CB -0.687 37.837 38.487 0.063 0.000 1.023 68 N HN 0.531 nan 8.380 nan 0.000 0.424 69 Q N 0.215 120.113 119.800 0.163 0.000 2.096 69 Q HA -0.127 4.212 4.340 -0.001 0.000 0.204 69 Q C 1.187 177.287 176.000 0.166 0.000 0.982 69 Q CA 1.237 57.122 55.803 0.136 0.000 0.850 69 Q CB -0.101 28.699 28.738 0.103 0.000 0.901 69 Q HN 0.371 nan 8.270 nan 0.000 0.422 70 D N 0.125 120.680 120.400 0.259 0.000 2.117 70 D HA -0.112 4.527 4.640 -0.001 0.000 0.197 70 D C 2.035 178.518 176.300 0.305 0.000 0.987 70 D CA 0.899 55.067 54.000 0.279 0.000 0.829 70 D CB -0.178 40.850 40.800 0.380 0.000 0.961 70 D HN 0.036 nan 8.370 nan 0.000 0.460 71 V N 0.921 121.016 119.914 0.301 0.000 2.307 71 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 71 V C 2.105 178.229 176.094 0.050 0.000 1.045 71 V CA 1.865 64.217 62.300 0.088 0.000 1.024 71 V CB -0.470 31.137 31.823 -0.360 0.000 0.651 71 V HN 0.099 nan 8.190 nan 0.000 0.449 72 D N 0.128 120.576 120.400 0.079 0.000 2.104 72 D HA -0.185 4.454 4.640 -0.001 0.000 0.194 72 D C 2.143 178.466 176.300 0.039 0.000 0.994 72 D CA 1.635 55.670 54.000 0.058 0.000 0.830 72 D CB -0.186 40.655 40.800 0.069 0.000 0.959 72 D HN 0.372 nan 8.370 nan 0.000 0.452 73 A N 0.496 123.349 122.820 0.056 0.000 1.883 73 A HA -0.065 4.254 4.320 -0.001 0.000 0.217 73 A C 2.370 179.966 177.584 0.020 0.000 1.186 73 A CA 2.462 54.520 52.037 0.034 0.000 0.624 73 A CB -1.236 17.790 19.000 0.043 0.000 0.822 73 A HN 0.351 nan 8.150 nan 0.000 0.444 74 A N -0.535 122.315 122.820 0.050 0.000 1.851 74 A HA -0.057 4.262 4.320 -0.001 0.000 0.216 74 A C 2.265 179.840 177.584 -0.014 0.000 1.195 74 A CA 2.060 54.126 52.037 0.049 0.000 0.622 74 A CB -1.205 17.884 19.000 0.148 0.000 0.831 74 A HN 0.460 nan 8.150 nan 0.000 0.444 75 V N 0.091 119.987 119.914 -0.030 0.000 2.233 75 V HA -0.324 3.796 4.120 -0.001 0.000 0.247 75 V C 2.651 178.666 176.094 -0.132 0.000 1.050 75 V CA 2.444 64.680 62.300 -0.106 0.000 1.010 75 V CB -0.916 30.863 31.823 -0.073 0.000 0.637 75 V HN 0.535 nan 8.190 nan 0.000 0.444 76 R N 0.034 120.492 120.500 -0.071 0.000 2.127 76 R HA -0.138 4.201 4.340 -0.001 0.000 0.238 76 R C 2.434 178.693 176.300 -0.068 0.000 1.134 76 R CA 1.431 57.492 56.100 -0.064 0.000 0.975 76 R CB -0.824 29.458 30.300 -0.030 0.000 0.865 76 R HN 0.635 nan 8.270 nan 0.000 0.447 77 G N 1.146 109.911 108.800 -0.057 0.000 2.421 77 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.216 77 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.216 77 G C 1.441 176.301 174.900 -0.067 0.000 1.171 77 G CA 0.527 45.598 45.100 -0.049 0.000 0.775 77 G HN 0.158 nan 8.290 nan 0.000 0.543 78 I N 0.483 120.990 120.570 -0.104 0.000 2.163 78 I HA -0.161 4.009 4.170 -0.001 0.000 0.243 78 I C 2.561 178.585 176.117 -0.155 0.000 1.085 78 I CA 0.909 62.125 61.300 -0.139 0.000 1.347 78 I CB -0.154 37.693 38.000 -0.256 0.000 1.044 78 I HN 0.108 nan 8.210 nan 0.000 0.408 79 L N 0.312 121.417 121.223 -0.197 0.000 2.456 79 L HA -0.118 4.222 4.340 -0.001 0.000 0.224 79 L C 2.300 179.127 176.870 -0.072 0.000 1.148 79 L CA 0.757 55.508 54.840 -0.148 0.000 0.825 79 L CB -0.432 41.535 42.059 -0.155 0.000 0.937 79 L HN 0.335 nan 8.230 nan 0.000 0.450 80 R N -0.753 119.712 120.500 -0.059 0.000 2.437 80 R HA 0.100 4.439 4.340 -0.001 0.000 0.257 80 R C 0.473 176.758 176.300 -0.025 0.000 0.927 80 R CA -0.182 55.898 56.100 -0.034 0.000 1.078 80 R CB 0.189 30.472 30.300 -0.028 0.000 1.161 80 R HN 0.087 nan 8.270 nan 0.000 0.529 81 N N 0.615 119.299 118.700 -0.028 0.000 2.426 81 N HA 0.147 4.887 4.740 -0.001 0.000 0.275 81 N C 0.361 175.868 175.510 -0.004 0.000 1.019 81 N CA 0.256 53.297 53.050 -0.015 0.000 0.941 81 N CB 1.944 40.422 38.487 -0.016 0.000 1.123 81 N HN 0.271 nan 8.380 nan 0.000 0.486 82 A N 4.618 127.439 122.820 0.001 0.000 1.972 82 A HA -0.100 4.219 4.320 -0.001 0.000 0.219 82 A C 1.931 179.523 177.584 0.013 0.000 1.169 82 A CA 1.285 53.326 52.037 0.007 0.000 0.635 82 A CB -0.030 18.973 19.000 0.005 0.000 0.810 82 A HN 0.738 nan 8.150 nan 0.000 0.446 83 K N -0.805 119.604 120.400 0.014 0.000 2.166 83 K HA 0.182 4.501 4.320 -0.001 0.000 0.201 83 K C 1.779 178.396 176.600 0.029 0.000 1.052 83 K CA 0.750 57.049 56.287 0.020 0.000 0.969 83 K CB -0.143 32.369 32.500 0.020 0.000 0.761 83 K HN 0.462 nan 8.250 nan 0.000 0.459 84 L N 0.806 122.045 121.223 0.026 0.000 2.127 84 L HA -0.038 4.301 4.340 -0.001 0.000 0.203 84 L C 2.550 179.460 176.870 0.067 0.000 1.080 84 L CA 0.731 55.596 54.840 0.041 0.000 0.768 84 L CB -0.397 41.674 42.059 0.021 0.000 0.924 84 L HN 0.097 nan 8.230 nan 0.000 0.444 85 K N 0.630 121.052 120.400 0.037 0.000 2.077 85 K HA -0.212 4.107 4.320 -0.001 0.000 0.213 85 K C -0.528 176.136 176.600 0.106 0.000 1.051 85 K CA 2.029 58.347 56.287 0.052 0.000 0.929 85 K CB -0.860 31.650 32.500 0.017 0.000 0.715 85 K HN 0.192 nan 8.250 nan 0.000 0.451 86 P HA -0.101 nan 4.420 nan 0.000 0.217 86 P C 1.562 178.918 177.300 0.092 0.000 1.150 86 P CA 0.939 64.083 63.100 0.074 0.000 0.832 86 P CB -0.022 31.706 31.700 0.046 0.000 0.787 87 V N -0.860 119.115 119.914 0.102 0.000 2.261 87 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 87 V C 2.493 178.681 176.094 0.156 0.000 1.047 87 V CA 1.787 64.153 62.300 0.110 0.000 1.015 87 V CB -1.556 30.325 31.823 0.098 0.000 0.642 87 V HN -0.015 nan 8.190 nan 0.000 0.446 88 Y N 1.423 121.754 120.300 0.052 0.000 2.128 88 Y HA -0.287 4.262 4.550 -0.002 0.000 0.284 88 Y C 2.456 178.386 175.900 0.050 0.000 1.154 88 Y CA 2.177 60.310 58.100 0.055 0.000 1.149 88 Y CB -0.300 38.183 38.460 0.039 0.000 0.976 88 Y HN 0.324 nan 8.280 nan 0.000 0.505 89 D N -0.836 119.713 120.400 0.247 0.000 2.178 89 D HA -0.168 4.472 4.640 -0.001 0.000 0.201 89 D C 2.346 178.681 176.300 0.058 0.000 0.980 89 D CA 1.633 55.718 54.000 0.143 0.000 0.842 89 D CB -0.470 40.402 40.800 0.121 0.000 0.948 89 D HN 0.494 nan 8.370 nan 0.000 0.472 90 S N -0.492 115.244 115.700 0.061 0.000 2.522 90 S HA 0.009 4.479 4.470 -0.001 0.000 0.227 90 S C 1.061 175.695 174.600 0.056 0.000 0.986 90 S CA -0.079 58.153 58.200 0.053 0.000 0.929 90 S CB -0.146 63.090 63.200 0.059 0.000 0.769 90 S HN 0.090 nan 8.310 nan 0.000 0.529 91 L N 2.792 124.022 121.223 0.012 0.000 2.421 91 L HA 0.382 4.721 4.340 -0.001 0.000 0.263 91 L C 0.571 177.396 176.870 -0.075 0.000 1.122 91 L CA -0.965 53.880 54.840 0.008 0.000 0.804 91 L CB 0.507 42.543 42.059 -0.037 0.000 1.150 91 L HN 0.368 nan 8.230 nan 0.000 0.457 92 D N 0.886 121.241 120.400 -0.074 0.000 2.377 92 D HA 0.093 4.732 4.640 -0.001 0.000 0.245 92 D C 0.747 176.938 176.300 -0.182 0.000 1.196 92 D CA -0.118 53.814 54.000 -0.113 0.000 0.962 92 D CB 1.402 42.135 40.800 -0.112 0.000 1.127 92 D HN 0.568 nan 8.370 nan 0.000 0.471 93 A N 0.823 123.550 122.820 -0.155 0.000 1.883 93 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 93 A C 2.402 179.860 177.584 -0.210 0.000 1.186 93 A CA 1.862 53.808 52.037 -0.151 0.000 0.624 93 A CB -0.986 17.974 19.000 -0.066 0.000 0.822 93 A HN 0.456 nan 8.150 nan 0.000 0.444 94 V N 0.161 119.893 119.914 -0.303 0.000 2.261 94 V HA -0.294 3.825 4.120 -0.001 0.000 0.246 94 V C 2.587 178.349 176.094 -0.554 0.000 1.047 94 V CA 2.291 64.252 62.300 -0.565 0.000 1.015 94 V CB -0.942 30.403 31.823 -0.798 0.000 0.642 94 V HN 0.545 nan 8.190 nan 0.000 0.446 95 R N -0.199 120.031 120.500 -0.450 0.000 2.127 95 R HA -0.158 4.181 4.340 -0.001 0.000 0.238 95 R C 2.490 178.625 176.300 -0.274 0.000 1.134 95 R CA 1.376 57.246 56.100 -0.383 0.000 0.975 95 R CB -0.410 29.760 30.300 -0.217 0.000 0.865 95 R HN 0.479 nan 8.270 nan 0.000 0.447 96 R N 0.056 120.388 120.500 -0.281 0.000 2.105 96 R HA -0.127 4.212 4.340 -0.001 0.000 0.239 96 R C 2.420 178.644 176.300 -0.127 0.000 1.135 96 R CA 1.656 57.572 56.100 -0.307 0.000 0.967 96 R CB -0.431 29.529 30.300 -0.566 0.000 0.861 96 R HN 0.263 nan 8.270 nan 0.000 0.442 97 C N -0.155 119.040 119.300 -0.175 0.000 2.413 97 C HA -0.092 4.367 4.460 -0.001 0.000 0.276 97 C C 2.891 177.784 174.990 -0.161 0.000 1.248 97 C CA 0.755 59.708 59.018 -0.108 0.000 1.742 97 C CB -1.002 26.727 27.740 -0.018 0.000 2.017 97 C HN 0.606 nan 8.230 nan 0.000 0.481 98 A N 0.001 122.601 122.820 -0.367 0.000 1.933 98 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 98 A C 2.034 179.472 177.584 -0.243 0.000 1.175 98 A CA 1.627 53.343 52.037 -0.535 0.000 0.628 98 A CB -0.569 17.618 19.000 -1.354 0.000 0.814 98 A HN 0.505 nan 8.150 nan 0.000 0.444 99 L N -0.156 121.062 121.223 -0.008 0.000 2.109 99 L HA -0.016 4.324 4.340 -0.001 0.000 0.207 99 L C 2.159 179.108 176.870 0.131 0.000 1.086 99 L CA 1.453 56.433 54.840 0.233 0.000 0.760 99 L CB -0.381 41.873 42.059 0.326 0.000 0.910 99 L HN 0.431 nan 8.230 nan 0.000 0.437 100 I N -0.434 120.201 120.570 0.108 0.000 2.226 100 I HA -0.296 3.874 4.170 -0.001 0.000 0.245 100 I C 2.375 178.536 176.117 0.073 0.000 1.100 100 I CA 1.241 62.592 61.300 0.085 0.000 1.374 100 I CB -0.603 37.428 38.000 0.052 0.000 1.057 100 I HN 0.427 nan 8.210 nan 0.000 0.413 101 N N 1.465 120.183 118.700 0.031 0.000 2.036 101 N HA -0.222 4.518 4.740 -0.001 0.000 0.195 101 N C 1.989 177.578 175.510 0.132 0.000 1.037 101 N CA 1.918 55.002 53.050 0.057 0.000 0.855 101 N CB -0.162 38.353 38.487 0.047 0.000 1.033 101 N HN 0.259 nan 8.380 nan 0.000 0.423 102 M N 0.092 119.727 119.600 0.059 0.000 2.082 102 M HA -0.170 4.309 4.480 -0.001 0.000 0.258 102 M C 2.270 178.545 176.300 -0.042 0.000 1.069 102 M CA 1.318 56.570 55.300 -0.081 0.000 1.102 102 M CB -0.295 32.144 32.600 -0.269 0.000 1.336 102 M HN -0.024 nan 8.290 nan 0.000 0.404 103 V N -0.314 119.612 119.914 0.021 0.000 2.427 103 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 103 V C 2.082 178.240 176.094 0.107 0.000 1.051 103 V CA 1.798 64.119 62.300 0.035 0.000 1.048 103 V CB -0.751 31.093 31.823 0.034 0.000 0.666 103 V HN 0.377 nan 8.190 nan 0.000 0.456 104 F N 0.591 120.545 119.950 0.006 0.000 2.134 104 F HA -0.236 4.290 4.527 -0.001 0.000 0.299 104 F C 2.572 178.403 175.800 0.052 0.000 1.097 104 F CA 2.354 60.377 58.000 0.038 0.000 1.264 104 F CB -0.111 38.929 39.000 0.067 0.000 1.001 104 F HN 0.124 nan 8.300 nan 0.000 0.479 105 Q N 0.029 120.015 119.800 0.310 0.000 2.083 105 Q HA -0.175 4.165 4.340 -0.001 0.000 0.198 105 Q C 2.002 178.061 176.000 0.098 0.000 0.969 105 Q CA 1.787 57.726 55.803 0.227 0.000 0.838 105 Q CB -0.077 28.827 28.738 0.276 0.000 0.900 105 Q HN 0.623 nan 8.270 nan 0.000 0.436 106 M N -1.890 117.734 119.600 0.040 0.000 2.313 106 M HA 0.355 4.834 4.480 -0.001 0.000 0.273 106 M C 0.262 176.562 176.300 -0.001 0.000 1.049 106 M CA 0.626 55.935 55.300 0.016 0.000 1.004 106 M CB 1.259 33.840 32.600 -0.032 0.000 1.461 106 M HN 0.116 nan 8.290 nan 0.000 0.514 107 G N 2.260 111.048 108.800 -0.019 0.000 2.757 107 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.686 107 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.686 107 G C -0.043 174.848 174.900 -0.016 0.000 1.452 107 G CA 0.183 45.268 45.100 -0.025 0.000 0.922 107 G HN 0.688 nan 8.290 nan 0.000 0.588 108 E N -0.221 119.970 120.200 -0.015 0.000 2.097 108 E HA -0.179 4.170 4.350 -0.001 0.000 0.196 108 E C 2.446 179.049 176.600 0.004 0.000 1.000 108 E CA 2.225 58.619 56.400 -0.010 0.000 0.804 108 E CB -0.209 29.483 29.700 -0.014 0.000 0.740 108 E HN 0.640 nan 8.360 nan 0.000 0.454 109 T N -0.154 114.405 114.554 0.008 0.000 2.737 109 T HA -0.090 4.259 4.350 -0.001 0.000 0.265 109 T C 1.709 176.439 174.700 0.051 0.000 1.038 109 T CA 1.166 63.280 62.100 0.023 0.000 1.144 109 T CB -0.712 68.165 68.868 0.015 0.000 0.866 109 T HN 0.438 nan 8.240 nan 0.000 0.434 110 G N 1.372 110.206 108.800 0.056 0.000 2.491 110 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.218 110 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.218 110 G C 1.705 176.714 174.900 0.183 0.000 1.180 110 G CA 1.207 46.374 45.100 0.113 0.000 0.774 110 G HN 0.443 nan 8.290 nan 0.000 0.562 111 V N 1.618 121.557 119.914 0.042 0.000 2.343 111 V HA -0.106 4.013 4.120 -0.001 0.000 0.247 111 V C 3.317 179.470 176.094 0.099 0.000 1.051 111 V CA 1.903 64.183 62.300 -0.033 0.000 1.036 111 V CB -0.954 30.785 31.823 -0.140 0.000 0.654 111 V HN 0.489 nan 8.190 nan 0.000 0.451 112 A N 0.724 123.590 122.820 0.076 0.000 2.076 112 A HA -0.083 4.236 4.320 -0.001 0.000 0.220 112 A C 2.306 179.953 177.584 0.104 0.000 1.160 112 A CA 1.684 53.765 52.037 0.073 0.000 0.653 112 A CB -0.980 18.044 19.000 0.040 0.000 0.801 112 A HN 0.561 nan 8.150 nan 0.000 0.455 113 G N -1.774 107.113 108.800 0.145 0.000 2.598 113 G HA2 0.022 3.982 3.960 -0.001 0.000 0.215 113 G HA3 0.022 3.982 3.960 -0.001 0.000 0.215 113 G C 0.500 175.441 174.900 0.068 0.000 1.131 113 G CA 0.140 45.292 45.100 0.088 0.000 0.785 113 G HN 0.404 nan 8.290 nan 0.000 0.539 114 F N 2.252 122.181 119.950 -0.035 0.000 2.859 114 F HA 0.213 4.738 4.527 -0.002 0.000 0.315 114 F C 2.082 177.860 175.800 -0.038 0.000 1.207 114 F CA -0.342 57.635 58.000 -0.038 0.000 1.370 114 F CB -0.734 38.226 39.000 -0.067 0.000 1.314 114 F HN -0.070 nan 8.300 nan 0.000 0.555 115 T N -0.167 114.435 114.554 0.079 0.000 2.564 115 T HA -0.325 4.024 4.350 -0.001 0.000 0.264 115 T C 2.010 176.725 174.700 0.025 0.000 1.100 115 T CA 2.158 64.280 62.100 0.037 0.000 1.171 115 T CB -0.166 68.707 68.868 0.008 0.000 0.863 115 T HN 0.350 nan 8.240 nan 0.000 0.430 116 N N 0.762 119.470 118.700 0.013 0.000 2.166 116 N HA -0.034 4.706 4.740 -0.001 0.000 0.186 116 N C 2.219 177.733 175.510 0.007 0.000 1.019 116 N CA 1.076 54.127 53.050 0.002 0.000 0.856 116 N CB -0.585 37.897 38.487 -0.009 0.000 0.993 116 N HN 0.301 nan 8.380 nan 0.000 0.426 117 S N 1.217 116.942 115.700 0.041 0.000 2.355 117 S HA 0.057 4.526 4.470 -0.001 0.000 0.222 117 S C 2.162 176.744 174.600 -0.030 0.000 1.031 117 S CA 0.537 58.752 58.200 0.026 0.000 0.993 117 S CB -0.265 62.996 63.200 0.101 0.000 0.859 117 S HN 0.219 nan 8.310 nan 0.000 0.453 118 L N 1.194 122.414 121.223 -0.006 0.000 2.043 118 L HA -0.170 4.170 4.340 -0.001 0.000 0.212 118 L C 2.767 179.619 176.870 -0.030 0.000 1.075 118 L CA 1.469 56.293 54.840 -0.026 0.000 0.752 118 L CB -0.497 41.567 42.059 0.009 0.000 0.891 118 L HN 0.271 nan 8.230 nan 0.000 0.432 119 R N 0.350 120.836 120.500 -0.023 0.000 2.081 119 R HA -0.178 4.161 4.340 -0.001 0.000 0.235 119 R C 2.306 178.568 176.300 -0.063 0.000 1.131 119 R CA 1.675 57.755 56.100 -0.034 0.000 0.960 119 R CB -0.165 30.119 30.300 -0.027 0.000 0.856 119 R HN 0.322 nan 8.270 nan 0.000 0.436 120 M N 0.387 119.945 119.600 -0.069 0.000 2.229 120 M HA -0.130 4.350 4.480 -0.001 0.000 0.264 120 M C 2.201 178.406 176.300 -0.159 0.000 1.063 120 M CA 1.353 56.589 55.300 -0.107 0.000 1.114 120 M CB -0.144 32.407 32.600 -0.082 0.000 1.387 120 M HN 0.158 nan 8.290 nan 0.000 0.420 121 L N -0.248 120.912 121.223 -0.106 0.000 2.056 121 L HA -0.205 4.135 4.340 -0.001 0.000 0.207 121 L C 2.682 179.505 176.870 -0.080 0.000 1.078 121 L CA 1.352 56.163 54.840 -0.049 0.000 0.749 121 L CB -0.692 41.358 42.059 -0.015 0.000 0.901 121 L HN 0.370 nan 8.230 nan 0.000 0.433 122 Q N 0.054 119.820 119.800 -0.057 0.000 2.152 122 Q HA -0.267 4.072 4.340 -0.001 0.000 0.206 122 Q C 1.993 177.929 176.000 -0.107 0.000 0.985 122 Q CA 1.685 57.462 55.803 -0.043 0.000 0.863 122 Q CB 0.052 28.776 28.738 -0.022 0.000 0.904 122 Q HN 0.578 nan 8.270 nan 0.000 0.422 123 Q N -0.224 119.475 119.800 -0.167 0.000 2.444 123 Q HA -0.004 4.336 4.340 -0.001 0.000 0.206 123 Q C -0.297 175.482 176.000 -0.368 0.000 0.948 123 Q CA 0.321 55.999 55.803 -0.209 0.000 0.946 123 Q CB 0.333 28.969 28.738 -0.169 0.000 1.027 123 Q HN 0.216 nan 8.270 nan 0.000 0.513 124 K N 0.367 120.385 120.400 -0.636 0.000 3.160 124 K HA -0.190 4.129 4.320 -0.001 0.000 0.280 124 K C -0.622 175.177 176.600 -1.335 0.000 1.154 124 K CA 0.574 56.058 56.287 -1.337 0.000 0.822 124 K CB -1.413 30.604 32.500 -0.805 0.000 1.239 124 K HN 0.281 nan 8.250 nan 0.000 0.489 125 R N 0.503 120.523 120.500 -0.801 0.000 3.235 125 R HA 0.095 4.435 4.340 -0.001 0.000 0.232 125 R C 0.782 176.918 176.300 -0.274 0.000 1.475 125 R CA -0.334 55.488 56.100 -0.462 0.000 1.405 125 R CB -0.256 29.896 30.300 -0.247 0.000 1.266 125 R HN 0.271 nan 8.270 nan 0.000 0.650 126 W N 0.912 122.212 121.300 0.000 0.000 2.315 126 W HA -0.238 4.422 4.660 0.000 0.000 0.323 126 W C 1.281 177.812 176.519 0.019 0.000 1.233 126 W CA 0.638 57.992 57.345 0.016 0.000 1.267 126 W CB -0.218 29.261 29.460 0.032 0.000 1.160 126 W HN 0.353 nan 8.180 nan 0.000 0.474 127 D N 0.222 120.748 120.400 0.209 0.000 2.117 127 D HA -0.165 4.474 4.640 -0.001 0.000 0.197 127 D C 1.807 178.153 176.300 0.076 0.000 0.987 127 D CA 1.786 55.861 54.000 0.124 0.000 0.829 127 D CB -0.595 40.255 40.800 0.083 0.000 0.961 127 D HN 0.359 nan 8.370 nan 0.000 0.460 128 E N 0.538 120.761 120.200 0.039 0.000 2.107 128 E HA -0.014 4.336 4.350 -0.001 0.000 0.191 128 E C 2.102 178.715 176.600 0.021 0.000 0.982 128 E CA 0.902 57.309 56.400 0.012 0.000 0.809 128 E CB -0.080 29.607 29.700 -0.022 0.000 0.756 128 E HN 0.206 nan 8.360 nan 0.000 0.459 129 A N 1.696 124.536 122.820 0.033 0.000 1.933 129 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 129 A C 2.421 180.046 177.584 0.069 0.000 1.175 129 A CA 1.606 53.663 52.037 0.032 0.000 0.628 129 A CB -0.683 18.332 19.000 0.025 0.000 0.814 129 A HN 0.288 nan 8.150 nan 0.000 0.444 130 A N -0.542 122.344 122.820 0.110 0.000 1.908 130 A HA -0.035 4.285 4.320 -0.001 0.000 0.218 130 A C 2.238 179.863 177.584 0.067 0.000 1.181 130 A CA 1.867 53.979 52.037 0.125 0.000 0.627 130 A CB -0.958 18.125 19.000 0.140 0.000 0.818 130 A HN 0.393 nan 8.150 nan 0.000 0.445 131 V N 1.121 121.056 119.914 0.036 0.000 2.343 131 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 131 V C 2.519 178.608 176.094 -0.009 0.000 1.051 131 V CA 2.148 64.444 62.300 -0.007 0.000 1.036 131 V CB -0.888 30.931 31.823 -0.006 0.000 0.654 131 V HN 0.758 nan 8.190 nan 0.000 0.451 132 N N 0.150 118.864 118.700 0.024 0.000 2.216 132 N HA -0.099 4.641 4.740 -0.001 0.000 0.183 132 N C 1.898 177.470 175.510 0.103 0.000 1.017 132 N CA 1.224 54.297 53.050 0.038 0.000 0.861 132 N CB -0.038 38.468 38.487 0.032 0.000 0.986 132 N HN 0.427 nan 8.380 nan 0.000 0.428 133 L N 0.874 122.196 121.223 0.164 0.000 2.079 133 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 133 L C 2.454 179.536 176.870 0.354 0.000 1.081 133 L CA 1.217 56.268 54.840 0.352 0.000 0.752 133 L CB -0.378 41.903 42.059 0.370 0.000 0.896 133 L HN 0.172 nan 8.230 nan 0.000 0.433 134 A N -0.596 122.249 122.820 0.041 0.000 2.168 134 A HA -0.101 4.219 4.320 -0.001 0.000 0.215 134 A C 1.336 178.767 177.584 -0.256 0.000 1.152 134 A CA 0.718 52.511 52.037 -0.407 0.000 0.716 134 A CB -0.253 18.278 19.000 -0.782 0.000 0.794 134 A HN 0.249 nan 8.150 nan 0.000 0.465 135 K N 1.717 122.093 120.400 -0.039 0.000 2.518 135 K HA 0.242 4.561 4.320 -0.001 0.000 0.244 135 K C -0.638 176.005 176.600 0.073 0.000 1.232 135 K CA 0.172 56.459 56.287 0.000 0.000 1.189 135 K CB -0.050 32.444 32.500 -0.011 0.000 1.737 135 K HN 0.505 nan 8.250 nan 0.000 0.333 136 S N -1.348 114.451 115.700 0.166 0.000 2.550 136 S HA 0.277 4.746 4.470 -0.001 0.000 0.270 136 S C 0.566 175.324 174.600 0.264 0.000 1.145 136 S CA -1.173 57.156 58.200 0.214 0.000 0.852 136 S CB 1.934 65.400 63.200 0.443 0.000 1.119 136 S HN 0.461 nan 8.310 nan 0.000 0.465 137 R N -0.017 120.608 120.500 0.209 0.000 2.103 137 R HA -0.161 4.178 4.340 -0.001 0.000 0.242 137 R C 1.849 178.332 176.300 0.304 0.000 1.142 137 R CA 2.259 58.482 56.100 0.205 0.000 0.960 137 R CB -0.524 29.868 30.300 0.153 0.000 0.858 137 R HN 0.807 nan 8.270 nan 0.000 0.439 138 W N 0.632 122.067 121.300 0.226 0.000 2.302 138 W HA -0.326 4.335 4.660 0.000 0.000 0.320 138 W C 1.924 178.574 176.519 0.219 0.000 1.241 138 W CA 2.087 59.581 57.345 0.247 0.000 1.264 138 W CB -0.945 28.738 29.460 0.372 0.000 1.154 138 W HN 0.225 nan 8.180 nan 0.000 0.483 139 Y N 1.391 121.727 120.300 0.060 0.000 2.145 139 Y HA -0.233 4.317 4.550 -0.001 0.000 0.286 139 Y C 2.285 178.110 175.900 -0.125 0.000 1.145 139 Y CA 2.733 60.699 58.100 -0.224 0.000 1.148 139 Y CB -0.998 37.421 38.460 -0.068 0.000 0.981 139 Y HN 0.031 nan 8.280 nan 0.000 0.507 140 N N -0.551 118.232 118.700 0.137 0.000 2.120 140 N HA -0.209 4.531 4.740 -0.001 0.000 0.188 140 N C 1.725 177.208 175.510 -0.045 0.000 1.024 140 N CA 1.550 54.632 53.050 0.053 0.000 0.852 140 N CB -0.093 38.466 38.487 0.120 0.000 1.003 140 N HN 0.359 nan 8.380 nan 0.000 0.424 141 Q N -0.430 119.362 119.800 -0.014 0.000 2.049 141 Q HA -0.005 4.334 4.340 -0.001 0.000 0.198 141 Q C 0.634 176.578 176.000 -0.093 0.000 0.971 141 Q CA 1.267 57.053 55.803 -0.028 0.000 0.833 141 Q CB -0.374 28.385 28.738 0.035 0.000 0.896 141 Q HN 0.459 nan 8.270 nan 0.000 0.434 142 T N -1.912 112.538 114.554 -0.174 0.000 3.410 142 T HA 0.306 4.655 4.350 -0.001 0.000 0.328 142 T C -2.331 172.129 174.700 -0.399 0.000 1.567 142 T CA -1.587 60.386 62.100 -0.212 0.000 1.626 142 T CB 1.371 70.171 68.868 -0.114 0.000 0.939 142 T HN -0.090 nan 8.240 nan 0.000 0.656 143 P HA -0.089 nan 4.420 nan 0.000 0.217 143 P C 1.202 178.191 177.300 -0.519 0.000 1.150 143 P CA 1.097 63.751 63.100 -0.743 0.000 0.832 143 P CB 0.201 31.497 31.700 -0.675 0.000 0.787 144 N N -0.187 118.326 118.700 -0.310 0.000 2.216 144 N HA -0.110 4.629 4.740 -0.001 0.000 0.183 144 N C 1.997 177.393 175.510 -0.190 0.000 1.017 144 N CA 0.844 53.764 53.050 -0.217 0.000 0.861 144 N CB -0.668 37.729 38.487 -0.150 0.000 0.986 144 N HN 0.226 nan 8.380 nan 0.000 0.428 145 R N 1.131 121.527 120.500 -0.173 0.000 2.066 145 R HA 0.019 4.359 4.340 -0.001 0.000 0.232 145 R C 2.073 178.294 176.300 -0.133 0.000 1.131 145 R CA 1.403 57.451 56.100 -0.085 0.000 0.955 145 R CB -0.290 30.015 30.300 0.008 0.000 0.851 145 R HN 0.112 nan 8.270 nan 0.000 0.432 146 A N 1.303 123.872 122.820 -0.419 0.000 1.917 146 A HA -0.218 4.102 4.320 -0.001 0.000 0.219 146 A C 2.078 179.521 177.584 -0.234 0.000 1.182 146 A CA 1.877 53.462 52.037 -0.753 0.000 0.633 146 A CB -0.470 17.736 19.000 -1.323 0.000 0.819 146 A HN 0.413 nan 8.150 nan 0.000 0.448 147 K N -0.858 119.447 120.400 -0.158 0.000 2.097 147 K HA -0.109 4.210 4.320 -0.001 0.000 0.206 147 K C 2.382 178.984 176.600 0.002 0.000 1.049 147 K CA 1.357 57.644 56.287 0.000 0.000 0.933 147 K CB -0.157 32.316 32.500 -0.044 0.000 0.717 147 K HN 0.433 nan 8.250 nan 0.000 0.442 148 R N 0.201 120.663 120.500 -0.064 0.000 2.073 148 R HA -0.102 4.238 4.340 -0.001 0.000 0.234 148 R C 2.285 178.625 176.300 0.066 0.000 1.134 148 R CA 1.394 57.427 56.100 -0.113 0.000 0.952 148 R CB -0.495 29.596 30.300 -0.348 0.000 0.850 148 R HN 0.020 nan 8.270 nan 0.000 0.433 149 V N 1.550 121.571 119.914 0.177 0.000 2.343 149 V HA -0.224 3.895 4.120 -0.001 0.000 0.247 149 V C 2.303 178.541 176.094 0.240 0.000 1.051 149 V CA 1.660 64.102 62.300 0.237 0.000 1.036 149 V CB -0.417 31.670 31.823 0.439 0.000 0.654 149 V HN 0.278 nan 8.190 nan 0.000 0.451 150 I N -0.011 120.755 120.570 0.327 0.000 2.226 150 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 150 I C 2.536 178.798 176.117 0.241 0.000 1.100 150 I CA 1.821 63.347 61.300 0.377 0.000 1.374 150 I CB -0.663 37.523 38.000 0.309 0.000 1.057 150 I HN 0.300 nan 8.210 nan 0.000 0.413 151 T N 0.050 114.682 114.554 0.130 0.000 2.788 151 T HA -0.148 4.202 4.350 -0.001 0.000 0.268 151 T C 1.888 176.593 174.700 0.008 0.000 1.044 151 T CA 1.905 64.043 62.100 0.064 0.000 1.139 151 T CB -0.285 68.598 68.868 0.025 0.000 0.867 151 T HN 0.382 nan 8.240 nan 0.000 0.454 152 T N 1.600 116.138 114.554 -0.027 0.000 2.746 152 T HA -0.041 4.309 4.350 -0.001 0.000 0.267 152 T C 1.527 176.064 174.700 -0.273 0.000 1.039 152 T CA 1.023 63.006 62.100 -0.194 0.000 1.142 152 T CB -0.442 68.289 68.868 -0.229 0.000 0.866 152 T HN 0.284 nan 8.240 nan 0.000 0.444 153 F N 1.147 121.037 119.950 -0.101 0.000 2.186 153 F HA 0.127 4.654 4.527 -0.000 0.000 0.299 153 F C 2.577 178.246 175.800 -0.218 0.000 1.090 153 F CA 0.559 58.468 58.000 -0.152 0.000 1.307 153 F CB -0.372 38.644 39.000 0.026 0.000 1.019 153 F HN -0.033 nan 8.300 nan 0.000 0.489 154 R N -0.068 120.506 120.500 0.124 0.000 2.066 154 R HA -0.149 4.191 4.340 -0.001 0.000 0.232 154 R C 2.230 178.474 176.300 -0.093 0.000 1.131 154 R CA 2.108 58.259 56.100 0.086 0.000 0.955 154 R CB -0.455 29.915 30.300 0.115 0.000 0.851 154 R HN 0.411 nan 8.270 nan 0.000 0.432 155 T N -4.246 110.225 114.554 -0.139 0.000 3.040 155 T HA 0.156 4.505 4.350 -0.001 0.000 0.252 155 T C 1.267 175.793 174.700 -0.291 0.000 1.064 155 T CA 0.674 62.671 62.100 -0.171 0.000 1.110 155 T CB 0.533 69.344 68.868 -0.095 0.000 0.921 155 T HN 0.408 nan 8.240 nan 0.000 0.480 156 G N 1.761 110.329 108.800 -0.387 0.000 2.160 156 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.251 156 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.251 156 G C 0.221 174.898 174.900 -0.372 0.000 1.008 156 G CA 0.801 45.638 45.100 -0.438 0.000 0.724 156 G HN 1.273 nan 8.290 nan 0.000 0.514 157 T N -4.764 109.594 114.554 -0.326 0.000 2.888 157 T HA 0.582 4.931 4.350 -0.001 0.000 0.288 157 T C 0.414 174.936 174.700 -0.296 0.000 1.063 157 T CA -0.531 61.407 62.100 -0.271 0.000 1.010 157 T CB 1.305 70.117 68.868 -0.094 0.000 1.214 157 T HN 0.284 nan 8.240 nan 0.000 0.533 158 W N 0.400 121.699 121.300 -0.002 0.000 3.400 158 W HA 0.230 4.890 4.660 -0.000 0.000 0.347 158 W C 0.911 177.489 176.519 0.099 0.000 1.218 158 W CA -0.562 56.821 57.345 0.063 0.000 1.837 158 W CB 0.017 29.496 29.460 0.032 0.000 1.067 158 W HN 0.732 nan 8.180 nan 0.000 0.701 159 D N 0.780 121.301 120.400 0.202 0.000 2.158 159 D HA -0.227 4.412 4.640 -0.001 0.000 0.197 159 D C 2.209 178.566 176.300 0.096 0.000 0.995 159 D CA 1.734 55.811 54.000 0.128 0.000 0.846 159 D CB -0.562 40.271 40.800 0.056 0.000 0.941 159 D HN 0.218 nan 8.370 nan 0.000 0.456 160 A N -0.407 122.458 122.820 0.075 0.000 2.067 160 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 160 A C 1.391 178.805 177.584 -0.283 0.000 1.158 160 A CA 0.867 52.836 52.037 -0.114 0.000 0.661 160 A CB -0.575 18.309 19.000 -0.194 0.000 0.801 160 A HN 0.277 nan 8.150 nan 0.000 0.452 161 Y N -0.655 119.711 120.300 0.110 0.000 2.458 161 Y HA 0.292 4.842 4.550 -0.001 0.000 0.256 161 Y C 0.951 176.878 175.900 0.045 0.000 1.159 161 Y CA 0.131 58.281 58.100 0.084 0.000 1.261 161 Y CB 0.306 38.836 38.460 0.118 0.000 1.119 161 Y HN 0.128 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.487 120.400 0.144 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 32.566 32.500 0.109 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543