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 3dmx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.739 176.300 -0.935 0.000 1.140 1 M CA 0.000 54.783 55.300 -0.862 0.000 0.988 1 M CB 0.000 31.753 32.600 -1.411 0.000 1.302 2 N N 1.960 120.181 118.700 -0.799 0.000 3.106 2 N HA 0.465 5.205 4.740 -0.001 0.000 0.253 2 N C -0.116 175.221 175.510 -0.288 0.000 1.506 2 N CA -0.695 52.117 53.050 -0.396 0.000 0.876 2 N CB 0.208 38.646 38.487 -0.081 0.000 1.452 2 N HN 0.542 nan 8.380 nan 0.000 0.542 3 I N -0.309 120.226 120.570 -0.059 0.000 2.264 3 I HA -0.003 4.166 4.170 -0.001 0.000 0.248 3 I C 1.089 177.065 176.117 -0.235 0.000 1.111 3 I CA 1.425 62.638 61.300 -0.146 0.000 1.382 3 I CB -0.500 37.374 38.000 -0.209 0.000 1.060 3 I HN 0.591 nan 8.210 nan 0.000 0.418 4 F N 0.937 120.826 119.950 -0.101 0.000 2.113 4 F HA -0.148 4.378 4.527 -0.001 0.000 0.297 4 F C 2.510 178.364 175.800 0.090 0.000 1.103 4 F CA 1.822 59.833 58.000 0.019 0.000 1.248 4 F CB -0.746 38.247 39.000 -0.012 0.000 0.999 4 F HN 0.089 nan 8.300 nan 0.000 0.475 5 E N -0.114 120.148 120.200 0.103 0.000 2.106 5 E HA -0.246 4.103 4.350 -0.001 0.000 0.192 5 E C 2.186 178.718 176.600 -0.113 0.000 0.984 5 E CA 1.215 57.597 56.400 -0.030 0.000 0.806 5 E CB -0.275 29.338 29.700 -0.145 0.000 0.750 5 E HN 0.435 nan 8.360 nan 0.000 0.458 6 M N 0.713 120.165 119.600 -0.247 0.000 2.067 6 M HA -0.182 4.297 4.480 -0.001 0.000 0.260 6 M C 2.125 178.330 176.300 -0.158 0.000 1.069 6 M CA 1.549 56.616 55.300 -0.389 0.000 1.117 6 M CB 0.001 32.306 32.600 -0.492 0.000 1.334 6 M HN 0.123 nan 8.290 nan 0.000 0.407 7 L N -0.229 120.932 121.223 -0.104 0.000 2.141 7 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 7 L C 2.639 179.435 176.870 -0.123 0.000 1.094 7 L CA 0.893 55.669 54.840 -0.107 0.000 0.763 7 L CB -0.594 41.343 42.059 -0.205 0.000 0.908 7 L HN 0.333 nan 8.230 nan 0.000 0.437 8 R N 0.977 121.417 120.500 -0.101 0.000 2.091 8 R HA -0.168 4.171 4.340 -0.001 0.000 0.238 8 R C 1.994 178.244 176.300 -0.083 0.000 1.136 8 R CA 1.769 57.757 56.100 -0.186 0.000 0.959 8 R CB -0.660 29.578 30.300 -0.103 0.000 0.856 8 R HN 0.270 nan 8.270 nan 0.000 0.437 9 I N 0.496 121.063 120.570 -0.005 0.000 2.142 9 I HA -0.269 3.900 4.170 -0.001 0.000 0.240 9 I C 1.553 177.715 176.117 0.075 0.000 1.078 9 I CA 1.759 63.096 61.300 0.061 0.000 1.343 9 I CB -0.347 37.761 38.000 0.179 0.000 1.046 9 I HN 0.200 nan 8.210 nan 0.000 0.405 10 D N 0.290 120.758 120.400 0.115 0.000 2.178 10 D HA -0.130 4.510 4.640 -0.001 0.000 0.202 10 D C 2.054 178.404 176.300 0.084 0.000 0.974 10 D CA 1.059 55.135 54.000 0.127 0.000 0.841 10 D CB -0.065 40.845 40.800 0.184 0.000 0.953 10 D HN 0.361 nan 8.370 nan 0.000 0.478 11 E N -0.117 120.104 120.200 0.035 0.000 2.389 11 E HA 0.231 4.580 4.350 -0.001 0.000 0.199 11 E C 1.346 177.953 176.600 0.012 0.000 0.978 11 E CA 0.437 56.875 56.400 0.063 0.000 0.912 11 E CB 0.791 30.538 29.700 0.078 0.000 0.907 11 E HN 0.177 nan 8.360 nan 0.000 0.494 12 G N 1.678 110.447 108.800 -0.051 0.000 2.750 12 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.228 12 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.228 12 G C -0.915 173.916 174.900 -0.115 0.000 1.367 12 G CA -0.108 44.940 45.100 -0.087 0.000 0.871 12 G HN 0.181 nan 8.290 nan 0.000 0.560 13 L N -0.085 121.066 121.223 -0.119 0.000 2.441 13 L HA 0.866 5.205 4.340 -0.001 0.000 0.270 13 L C -0.117 176.689 176.870 -0.107 0.000 0.973 13 L CA -0.612 54.170 54.840 -0.097 0.000 0.842 13 L CB 1.665 43.674 42.059 -0.085 0.000 1.239 13 L HN 0.795 nan 8.230 nan 0.000 0.406 14 R N 5.286 125.735 120.500 -0.085 0.000 2.575 14 R HA 0.498 4.837 4.340 -0.001 0.000 0.293 14 R C -0.036 176.301 176.300 0.062 0.000 0.983 14 R CA -0.684 55.365 56.100 -0.085 0.000 0.887 14 R CB 1.910 32.009 30.300 -0.335 0.000 1.184 14 R HN 0.703 nan 8.270 nan 0.000 0.445 15 L N 1.599 122.852 121.223 0.049 0.000 2.607 15 L HA 0.224 4.563 4.340 -0.001 0.000 0.228 15 L C 0.084 177.007 176.870 0.088 0.000 1.123 15 L CA 0.669 55.549 54.840 0.067 0.000 0.890 15 L CB -0.068 42.012 42.059 0.035 0.000 1.103 15 L HN 0.340 nan 8.230 nan 0.000 0.468 16 K N 0.384 120.854 120.400 0.117 0.000 2.267 16 K HA 0.494 4.813 4.320 -0.001 0.000 0.246 16 K C -0.412 176.319 176.600 0.218 0.000 0.954 16 K CA -0.923 55.440 56.287 0.126 0.000 0.824 16 K CB 2.684 35.239 32.500 0.093 0.000 1.167 16 K HN -0.122 nan 8.250 nan 0.000 0.431 17 I N 3.446 124.113 120.570 0.161 0.000 2.821 17 I HA -0.119 4.051 4.170 -0.001 0.000 0.294 17 I C -0.254 176.030 176.117 0.279 0.000 1.210 17 I CA 0.501 61.902 61.300 0.169 0.000 1.430 17 I CB -0.345 37.687 38.000 0.053 0.000 1.356 17 I HN 0.542 nan 8.210 nan 0.000 0.563 18 Y N 4.785 125.187 120.300 0.169 0.000 2.638 18 Y HA 0.656 5.205 4.550 -0.001 0.000 0.339 18 Y C -1.081 174.921 175.900 0.171 0.000 1.084 18 Y CA -1.681 56.512 58.100 0.155 0.000 1.068 18 Y CB 0.893 39.408 38.460 0.093 0.000 1.294 18 Y HN 0.248 nan 8.280 nan 0.000 0.480 19 K N 2.295 122.784 120.400 0.149 0.000 2.183 19 K HA 0.207 4.526 4.320 -0.001 0.000 0.274 19 K C -0.819 175.814 176.600 0.055 0.000 1.009 19 K CA -0.809 55.452 56.287 -0.044 0.000 0.888 19 K CB 1.030 33.465 32.500 -0.109 0.000 1.078 19 K HN 0.840 nan 8.250 nan 0.000 0.459 20 D N 0.780 121.150 120.400 -0.050 0.000 2.356 20 D HA -0.091 4.548 4.640 -0.001 0.000 0.258 20 D C 1.174 177.492 176.300 0.030 0.000 1.279 20 D CA -0.106 53.936 54.000 0.071 0.000 1.016 20 D CB -0.025 40.809 40.800 0.056 0.000 1.107 20 D HN 0.555 nan 8.370 nan 0.000 0.544 21 T N -3.377 111.208 114.554 0.051 0.000 2.962 21 T HA -0.108 4.241 4.350 -0.001 0.000 0.270 21 T C 1.046 175.702 174.700 -0.073 0.000 1.088 21 T CA 0.798 62.905 62.100 0.012 0.000 1.127 21 T CB -0.220 68.678 68.868 0.050 0.000 0.883 21 T HN 0.382 nan 8.240 nan 0.000 0.493 22 E N 0.880 120.985 120.200 -0.159 0.000 2.474 22 E HA 0.257 4.606 4.350 -0.001 0.000 0.195 22 E C 1.548 177.763 176.600 -0.641 0.000 1.039 22 E CA 0.507 56.683 56.400 -0.374 0.000 0.881 22 E CB 0.181 29.631 29.700 -0.418 0.000 0.970 22 E HN 0.733 nan 8.360 nan 0.000 0.486 23 G N 1.263 109.803 108.800 -0.432 0.000 2.132 23 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.234 23 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.234 23 G C -0.355 174.290 174.900 -0.425 0.000 0.989 23 G CA -0.095 44.768 45.100 -0.394 0.000 0.676 23 G HN 0.127 nan 8.290 nan 0.000 0.522 24 Y N -0.156 120.028 120.300 -0.193 0.000 2.323 24 Y HA 0.627 5.176 4.550 -0.001 0.000 0.331 24 Y C 0.777 176.525 175.900 -0.252 0.000 1.092 24 Y CA -2.160 55.802 58.100 -0.230 0.000 1.150 24 Y CB 0.460 38.848 38.460 -0.121 0.000 1.200 24 Y HN 0.173 nan 8.280 nan 0.000 0.472 25 Y N 1.559 121.905 120.300 0.077 0.000 2.717 25 Y HA 0.240 4.789 4.550 -0.001 0.000 0.330 25 Y C 0.726 176.547 175.900 -0.132 0.000 1.217 25 Y CA 0.372 58.444 58.100 -0.048 0.000 1.506 25 Y CB 0.105 38.556 38.460 -0.014 0.000 1.268 25 Y HN 0.509 nan 8.280 nan 0.000 0.561 26 T N 4.418 118.884 114.554 -0.147 0.000 2.843 26 T HA 0.688 5.037 4.350 -0.001 0.000 0.302 26 T C -1.270 173.210 174.700 -0.368 0.000 1.232 26 T CA -0.713 61.181 62.100 -0.343 0.000 1.009 26 T CB 2.007 70.501 68.868 -0.624 0.000 1.254 26 T HN 0.521 nan 8.240 nan 0.000 0.504 27 I N -0.197 120.351 120.570 -0.037 0.000 3.102 27 I HA 0.586 4.756 4.170 -0.001 0.000 0.310 27 I C 0.652 176.976 176.117 0.345 0.000 1.246 27 I CA 0.319 61.753 61.300 0.222 0.000 0.979 27 I CB 1.679 39.778 38.000 0.165 0.000 1.267 27 I HN 0.921 nan 8.210 nan 0.000 0.451 28 G N 4.625 113.618 108.800 0.323 0.000 2.561 28 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.289 28 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.289 28 G C -0.040 174.976 174.900 0.194 0.000 1.169 28 G CA 0.371 45.595 45.100 0.207 0.000 0.980 28 G HN 0.723 nan 8.290 nan 0.000 0.550 29 I N 2.776 123.419 120.570 0.122 0.000 2.325 29 I HA 0.462 4.631 4.170 -0.001 0.000 0.285 29 I C 1.438 177.705 176.117 0.250 0.000 1.128 29 I CA 0.721 62.006 61.300 -0.025 0.000 1.261 29 I CB 0.090 37.722 38.000 -0.613 0.000 1.529 29 I HN 1.714 nan 8.210 nan 0.000 0.557 30 G N 2.868 111.886 108.800 0.363 0.000 2.273 30 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.280 30 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.280 30 G C 0.154 175.247 174.900 0.322 0.000 1.047 30 G CA 0.070 45.419 45.100 0.416 0.000 0.869 30 G HN 0.787 nan 8.290 nan 0.000 0.502 31 H N -0.363 118.826 119.070 0.198 0.000 3.004 31 H HA 0.489 5.044 4.556 -0.001 0.000 0.267 31 H C 0.767 176.099 175.328 0.006 0.000 1.165 31 H CA -0.886 55.216 56.048 0.089 0.000 1.450 31 H CB 0.290 30.123 29.762 0.117 0.000 1.488 31 H HN 0.349 nan 8.280 nan 0.000 0.478 32 L N 5.680 126.685 121.223 -0.364 0.000 2.513 32 L HA 0.013 4.352 4.340 -0.001 0.000 0.272 32 L C -0.077 176.599 176.870 -0.323 0.000 1.187 32 L CA 0.572 55.248 54.840 -0.274 0.000 0.895 32 L CB 0.187 42.106 42.059 -0.233 0.000 1.147 32 L HN 0.859 nan 8.230 nan 0.000 0.483 33 L N 3.152 124.320 121.223 -0.092 0.000 2.221 33 L HA 0.241 4.580 4.340 -0.001 0.000 0.202 33 L C 0.815 177.668 176.870 -0.028 0.000 1.074 33 L CA 0.767 55.607 54.840 0.001 0.000 0.795 33 L CB -0.060 42.047 42.059 0.081 0.000 0.960 33 L HN 0.803 nan 8.230 nan 0.000 0.458 34 T N -1.936 112.601 114.554 -0.029 0.000 2.907 34 T HA 0.168 4.517 4.350 -0.001 0.000 0.344 34 T C -0.490 174.129 174.700 -0.135 0.000 1.675 34 T CA -0.653 61.411 62.100 -0.060 0.000 1.076 34 T CB 1.394 70.269 68.868 0.012 0.000 1.483 34 T HN -0.021 nan 8.240 nan 0.000 0.487 35 K N 1.086 121.315 120.400 -0.285 0.000 2.404 35 K HA 0.194 4.513 4.320 -0.001 0.000 0.194 35 K C 0.847 177.372 176.600 -0.126 0.000 1.023 35 K CA -0.073 55.886 56.287 -0.545 0.000 1.094 35 K CB 0.336 32.361 32.500 -0.792 0.000 0.841 35 K HN 0.454 nan 8.250 nan 0.000 0.523 36 S N 2.277 117.970 115.700 -0.012 0.000 2.549 36 S HA 0.085 4.554 4.470 -0.001 0.000 0.283 36 S C -1.498 173.206 174.600 0.175 0.000 1.320 36 S CA -1.371 56.872 58.200 0.072 0.000 1.058 36 S CB 0.723 63.960 63.200 0.061 0.000 0.882 36 S HN 0.045 nan 8.310 nan 0.000 0.498 37 P HA 0.039 nan 4.420 nan 0.000 0.242 37 P C 0.138 177.621 177.300 0.304 0.000 1.197 37 P CA 0.145 63.356 63.100 0.185 0.000 0.765 37 P CB -0.068 31.695 31.700 0.105 0.000 0.936 38 S N 0.510 116.347 115.700 0.228 0.000 2.448 38 S HA 0.151 4.620 4.470 -0.001 0.000 0.279 38 S C 1.107 175.734 174.600 0.045 0.000 1.195 38 S CA -0.729 57.552 58.200 0.136 0.000 1.051 38 S CB 0.017 63.253 63.200 0.061 0.000 0.948 38 S HN -0.118 nan 8.310 nan 0.000 0.493 39 L N 6.200 127.362 121.223 -0.102 0.000 2.083 39 L HA -0.026 4.314 4.340 -0.001 0.000 0.209 39 L C 1.934 178.634 176.870 -0.283 0.000 1.083 39 L CA 1.848 56.393 54.840 -0.492 0.000 0.752 39 L CB -0.843 41.002 42.059 -0.357 0.000 0.899 39 L HN 0.666 nan 8.230 nan 0.000 0.433 40 N N 0.164 118.786 118.700 -0.130 0.000 2.120 40 N HA -0.149 4.590 4.740 -0.001 0.000 0.188 40 N C 1.837 177.306 175.510 -0.069 0.000 1.024 40 N CA 1.558 54.559 53.050 -0.083 0.000 0.852 40 N CB -0.406 38.056 38.487 -0.042 0.000 1.003 40 N HN 0.535 nan 8.380 nan 0.000 0.424 41 A N 0.939 123.729 122.820 -0.050 0.000 1.902 41 A HA 0.017 4.336 4.320 -0.001 0.000 0.217 41 A C 2.374 179.938 177.584 -0.035 0.000 1.181 41 A CA 1.907 53.930 52.037 -0.024 0.000 0.623 41 A CB -0.769 18.236 19.000 0.008 0.000 0.818 41 A HN 0.321 nan 8.150 nan 0.000 0.443 42 A N -0.202 122.571 122.820 -0.079 0.000 1.902 42 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 42 A C 2.109 179.647 177.584 -0.077 0.000 1.181 42 A CA 1.802 53.790 52.037 -0.083 0.000 0.623 42 A CB -0.421 18.439 19.000 -0.232 0.000 0.818 42 A HN 0.538 nan 8.150 nan 0.000 0.443 43 K N -0.450 119.883 120.400 -0.111 0.000 2.097 43 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 43 K C 2.445 179.023 176.600 -0.036 0.000 1.049 43 K CA 1.326 57.571 56.287 -0.071 0.000 0.933 43 K CB -0.212 32.241 32.500 -0.078 0.000 0.717 43 K HN 0.449 nan 8.250 nan 0.000 0.442 44 S N 0.952 116.632 115.700 -0.032 0.000 2.356 44 S HA -0.160 4.309 4.470 -0.001 0.000 0.223 44 S C 1.816 176.414 174.600 -0.004 0.000 1.032 44 S CA 1.223 59.413 58.200 -0.016 0.000 1.005 44 S CB -0.091 63.100 63.200 -0.015 0.000 0.867 44 S HN 0.195 nan 8.310 nan 0.000 0.449 45 E N 0.894 121.095 120.200 0.003 0.000 2.085 45 E HA -0.127 4.222 4.350 -0.001 0.000 0.194 45 E C 2.086 178.709 176.600 0.039 0.000 0.994 45 E CA 0.921 57.336 56.400 0.025 0.000 0.801 45 E CB -0.704 29.016 29.700 0.033 0.000 0.743 45 E HN 0.475 nan 8.360 nan 0.000 0.453 46 L N 1.979 123.220 121.223 0.029 0.000 1.989 46 L HA -0.188 4.151 4.340 -0.001 0.000 0.211 46 L C 1.562 178.434 176.870 0.003 0.000 1.071 46 L CA 2.010 56.863 54.840 0.023 0.000 0.749 46 L CB -0.656 41.412 42.059 0.015 0.000 0.890 46 L HN -0.080 nan 8.230 nan 0.000 0.431 47 D N -0.307 120.093 120.400 -0.001 0.000 2.123 47 D HA -0.249 4.390 4.640 -0.001 0.000 0.196 47 D C 2.148 178.447 176.300 -0.002 0.000 0.992 47 D CA 1.610 55.608 54.000 -0.004 0.000 0.833 47 D CB -0.144 40.653 40.800 -0.006 0.000 0.954 47 D HN 0.442 nan 8.370 nan 0.000 0.455 48 K N 0.569 120.971 120.400 0.003 0.000 2.057 48 K HA -0.071 4.248 4.320 -0.001 0.000 0.207 48 K C 1.964 178.567 176.600 0.005 0.000 1.049 48 K CA 1.319 57.610 56.287 0.005 0.000 0.931 48 K CB -0.037 32.470 32.500 0.010 0.000 0.714 48 K HN 0.040 nan 8.250 nan 0.000 0.440 49 A N 1.036 123.859 122.820 0.005 0.000 1.930 49 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 49 A C 1.963 179.525 177.584 -0.035 0.000 1.175 49 A CA 1.130 53.158 52.037 -0.015 0.000 0.627 49 A CB -0.281 18.693 19.000 -0.044 0.000 0.815 49 A HN 0.312 nan 8.150 nan 0.000 0.443 50 I N -1.632 118.920 120.570 -0.030 0.000 2.703 50 I HA 0.114 4.283 4.170 -0.001 0.000 0.259 50 I C 1.789 177.899 176.117 -0.012 0.000 1.151 50 I CA 1.417 62.702 61.300 -0.025 0.000 1.470 50 I CB -1.395 36.593 38.000 -0.021 0.000 1.112 50 I HN 0.520 nan 8.210 nan 0.000 0.437 51 G N 2.759 111.554 108.800 -0.008 0.000 2.132 51 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.228 51 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.228 51 G C 0.304 175.202 174.900 -0.004 0.000 1.000 51 G CA 0.368 45.465 45.100 -0.004 0.000 0.693 51 G HN 0.609 nan 8.290 nan 0.000 0.515 52 R N -2.015 118.482 120.500 -0.004 0.000 2.716 52 R HA 0.578 4.918 4.340 -0.001 0.000 0.271 52 R C -1.023 175.274 176.300 -0.004 0.000 1.028 52 R CA -1.115 54.983 56.100 -0.003 0.000 0.883 52 R CB 0.312 30.610 30.300 -0.002 0.000 1.250 52 R HN 0.007 nan 8.270 nan 0.000 0.465 53 N N 1.163 119.861 118.700 -0.004 0.000 2.402 53 N HA 0.014 4.754 4.740 -0.001 0.000 0.259 53 N C 0.356 175.863 175.510 -0.004 0.000 1.167 53 N CA 0.384 53.432 53.050 -0.005 0.000 0.949 53 N CB 1.300 39.785 38.487 -0.004 0.000 1.212 53 N HN 0.724 nan 8.380 nan 0.000 0.493 54 T N 0.158 114.710 114.554 -0.004 0.000 3.044 54 T HA -0.008 4.341 4.350 -0.001 0.000 0.255 54 T C 0.845 175.544 174.700 -0.002 0.000 1.073 54 T CA 0.007 62.106 62.100 -0.002 0.000 1.125 54 T CB -0.144 68.724 68.868 0.000 0.000 0.908 54 T HN 0.477 nan 8.240 nan 0.000 0.480 55 N N 1.511 120.206 118.700 -0.008 0.000 2.714 55 N HA -0.168 4.571 4.740 -0.001 0.000 0.252 55 N C 0.959 176.464 175.510 -0.008 0.000 1.014 55 N CA 1.337 54.381 53.050 -0.011 0.000 0.735 55 N CB -1.578 36.905 38.487 -0.008 0.000 0.924 55 N HN 1.143 nan 8.380 nan 0.000 0.540 56 G N -2.868 105.928 108.800 -0.008 0.000 2.179 56 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.260 56 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.260 56 G C -0.099 174.815 174.900 0.024 0.000 0.977 56 G CA 0.338 45.438 45.100 -0.001 0.000 0.641 56 G HN 0.848 nan 8.290 nan 0.000 0.533 57 V N 1.921 121.848 119.914 0.021 0.000 2.588 57 V HA 0.788 4.907 4.120 -0.001 0.000 0.304 57 V C 0.453 176.562 176.094 0.025 0.000 1.042 57 V CA -0.420 61.898 62.300 0.029 0.000 0.877 57 V CB 1.836 33.673 31.823 0.023 0.000 0.996 57 V HN 0.733 nan 8.190 nan 0.000 0.425 58 I N 0.924 121.513 120.570 0.032 0.000 3.108 58 I HA 0.879 5.048 4.170 -0.001 0.000 0.312 58 I C 0.275 176.407 176.117 0.025 0.000 1.095 58 I CA -0.639 60.676 61.300 0.025 0.000 1.000 58 I CB 2.530 40.546 38.000 0.026 0.000 1.229 58 I HN 0.649 nan 8.210 nan 0.000 0.454 59 T N -0.988 113.578 114.554 0.020 0.000 2.847 59 T HA 0.284 4.634 4.350 -0.001 0.000 0.279 59 T C 0.787 175.500 174.700 0.022 0.000 0.984 59 T CA -0.462 61.649 62.100 0.017 0.000 0.988 59 T CB 1.720 70.596 68.868 0.013 0.000 1.040 59 T HN 0.898 nan 8.240 nan 0.000 0.528 60 K N 0.136 120.547 120.400 0.018 0.000 2.063 60 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 60 K C 1.496 178.114 176.600 0.031 0.000 1.048 60 K CA 1.872 58.171 56.287 0.021 0.000 0.928 60 K CB -0.339 32.167 32.500 0.011 0.000 0.713 60 K HN 0.613 nan 8.250 nan 0.000 0.442 61 D N 0.738 121.152 120.400 0.024 0.000 2.123 61 D HA -0.156 4.483 4.640 -0.001 0.000 0.196 61 D C 1.729 178.050 176.300 0.036 0.000 0.992 61 D CA 1.312 55.328 54.000 0.027 0.000 0.833 61 D CB -0.078 40.732 40.800 0.016 0.000 0.954 61 D HN 0.378 nan 8.370 nan 0.000 0.455 62 E N 0.453 120.670 120.200 0.029 0.000 2.077 62 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 62 E C 2.122 178.747 176.600 0.041 0.000 0.989 62 E CA 0.983 57.399 56.400 0.025 0.000 0.800 62 E CB -0.077 29.631 29.700 0.013 0.000 0.746 62 E HN 0.200 nan 8.360 nan 0.000 0.452 63 A N 1.520 124.372 122.820 0.053 0.000 1.908 63 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 63 A C 1.940 179.612 177.584 0.148 0.000 1.181 63 A CA 1.648 53.734 52.037 0.082 0.000 0.627 63 A CB -0.456 18.585 19.000 0.068 0.000 0.818 63 A HN 0.176 nan 8.150 nan 0.000 0.445 64 E N -0.640 119.646 120.200 0.143 0.000 2.106 64 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 64 E C 2.081 178.815 176.600 0.223 0.000 0.984 64 E CA 1.245 57.782 56.400 0.227 0.000 0.806 64 E CB -0.106 29.684 29.700 0.151 0.000 0.750 64 E HN 0.679 nan 8.360 nan 0.000 0.458 65 K N 1.115 121.593 120.400 0.129 0.000 2.002 65 K HA -0.150 4.169 4.320 -0.001 0.000 0.209 65 K C 2.136 178.804 176.600 0.114 0.000 1.048 65 K CA 1.002 57.346 56.287 0.094 0.000 0.930 65 K CB -0.066 32.463 32.500 0.047 0.000 0.714 65 K HN 0.064 nan 8.250 nan 0.000 0.438 66 L N 0.286 121.567 121.223 0.097 0.000 2.042 66 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 66 L C 2.499 179.534 176.870 0.274 0.000 1.076 66 L CA 1.065 55.951 54.840 0.077 0.000 0.749 66 L CB -0.572 41.418 42.059 -0.114 0.000 0.893 66 L HN 0.229 nan 8.230 nan 0.000 0.432 67 F N 1.606 121.664 119.950 0.180 0.000 2.095 67 F HA -0.232 4.294 4.527 -0.001 0.000 0.298 67 F C 2.443 178.426 175.800 0.304 0.000 1.104 67 F CA 1.566 59.733 58.000 0.279 0.000 1.232 67 F CB -0.558 38.586 39.000 0.239 0.000 0.987 67 F HN 0.110 nan 8.300 nan 0.000 0.475 68 N N 0.542 119.353 118.700 0.184 0.000 2.069 68 N HA -0.206 4.533 4.740 -0.001 0.000 0.191 68 N C 1.890 177.461 175.510 0.102 0.000 1.031 68 N CA 1.709 54.849 53.050 0.151 0.000 0.852 68 N CB -0.640 37.927 38.487 0.133 0.000 1.018 68 N HN 0.526 nan 8.380 nan 0.000 0.423 69 Q N 0.297 120.165 119.800 0.113 0.000 2.084 69 Q HA -0.124 4.216 4.340 -0.001 0.000 0.202 69 Q C 1.116 177.173 176.000 0.094 0.000 0.978 69 Q CA 1.177 57.035 55.803 0.090 0.000 0.844 69 Q CB -0.042 28.747 28.738 0.085 0.000 0.898 69 Q HN 0.362 nan 8.270 nan 0.000 0.426 70 D N -0.104 120.393 120.400 0.162 0.000 2.117 70 D HA -0.114 4.525 4.640 -0.001 0.000 0.198 70 D C 1.991 178.391 176.300 0.167 0.000 0.982 70 D CA 0.835 54.933 54.000 0.163 0.000 0.828 70 D CB -0.162 40.809 40.800 0.286 0.000 0.967 70 D HN 0.042 nan 8.370 nan 0.000 0.464 71 V N 1.197 121.170 119.914 0.099 0.000 2.295 71 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 71 V C 1.807 177.862 176.094 -0.065 0.000 1.049 71 V CA 1.836 64.077 62.300 -0.097 0.000 1.024 71 V CB -0.511 30.923 31.823 -0.649 0.000 0.648 71 V HN 0.036 nan 8.190 nan 0.000 0.447 72 D N 0.407 120.792 120.400 -0.026 0.000 2.104 72 D HA -0.156 4.483 4.640 -0.001 0.000 0.194 72 D C 2.197 178.488 176.300 -0.015 0.000 0.994 72 D CA 1.664 55.661 54.000 -0.004 0.000 0.830 72 D CB -0.360 40.456 40.800 0.026 0.000 0.959 72 D HN 0.423 nan 8.370 nan 0.000 0.452 73 A N 0.588 123.406 122.820 -0.004 0.000 1.940 73 A HA -0.078 4.241 4.320 -0.001 0.000 0.219 73 A C 2.242 179.802 177.584 -0.041 0.000 1.176 73 A CA 2.142 54.167 52.037 -0.021 0.000 0.631 73 A CB -0.887 18.102 19.000 -0.019 0.000 0.814 73 A HN 0.252 nan 8.150 nan 0.000 0.446 74 A N -0.590 122.214 122.820 -0.027 0.000 1.877 74 A HA 0.015 4.334 4.320 -0.001 0.000 0.216 74 A C 2.244 179.775 177.584 -0.088 0.000 1.186 74 A CA 1.770 53.787 52.037 -0.033 0.000 0.620 74 A CB -0.974 18.061 19.000 0.057 0.000 0.822 74 A HN 0.388 nan 8.150 nan 0.000 0.443 75 V N -0.192 119.662 119.914 -0.101 0.000 2.261 75 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 75 V C 2.678 178.664 176.094 -0.180 0.000 1.047 75 V CA 2.429 64.621 62.300 -0.180 0.000 1.015 75 V CB -0.820 30.935 31.823 -0.113 0.000 0.642 75 V HN 0.492 nan 8.190 nan 0.000 0.446 76 R N 0.578 121.016 120.500 -0.103 0.000 2.105 76 R HA -0.107 4.233 4.340 -0.001 0.000 0.239 76 R C 2.356 178.604 176.300 -0.088 0.000 1.135 76 R CA 1.559 57.611 56.100 -0.080 0.000 0.967 76 R CB -1.214 29.058 30.300 -0.046 0.000 0.861 76 R HN 0.583 nan 8.270 nan 0.000 0.442 77 G N 0.196 108.943 108.800 -0.089 0.000 2.418 77 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.217 77 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.217 77 G C 1.448 176.288 174.900 -0.099 0.000 1.158 77 G CA 0.869 45.920 45.100 -0.081 0.000 0.771 77 G HN 0.249 nan 8.290 nan 0.000 0.545 78 I N 0.485 120.963 120.570 -0.153 0.000 2.163 78 I HA -0.165 4.004 4.170 -0.001 0.000 0.243 78 I C 2.651 178.669 176.117 -0.165 0.000 1.085 78 I CA 0.879 62.063 61.300 -0.192 0.000 1.347 78 I CB -0.190 37.579 38.000 -0.386 0.000 1.044 78 I HN 0.119 nan 8.210 nan 0.000 0.408 79 L N -0.082 121.031 121.223 -0.183 0.000 2.201 79 L HA -0.130 4.209 4.340 -0.001 0.000 0.212 79 L C 2.389 179.226 176.870 -0.054 0.000 1.105 79 L CA 1.078 55.854 54.840 -0.107 0.000 0.775 79 L CB -0.490 41.512 42.059 -0.095 0.000 0.913 79 L HN 0.188 nan 8.230 nan 0.000 0.440 80 R N -0.531 119.936 120.500 -0.055 0.000 2.297 80 R HA 0.053 4.392 4.340 -0.001 0.000 0.197 80 R C 0.647 176.931 176.300 -0.027 0.000 0.943 80 R CA -0.122 55.957 56.100 -0.034 0.000 1.038 80 R CB -0.012 30.268 30.300 -0.034 0.000 0.957 80 R HN 0.224 nan 8.270 nan 0.000 0.484 81 N N 0.675 119.355 118.700 -0.032 0.000 2.419 81 N HA 0.095 4.834 4.740 -0.001 0.000 0.264 81 N C 0.414 175.919 175.510 -0.008 0.000 1.031 81 N CA 0.065 53.103 53.050 -0.021 0.000 0.951 81 N CB 1.738 40.210 38.487 -0.026 0.000 1.101 81 N HN 0.015 nan 8.380 nan 0.000 0.488 82 A N 4.743 127.561 122.820 -0.002 0.000 1.972 82 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 82 A C 1.930 179.520 177.584 0.011 0.000 1.169 82 A CA 1.321 53.361 52.037 0.005 0.000 0.635 82 A CB -0.053 18.948 19.000 0.003 0.000 0.810 82 A HN 0.783 nan 8.150 nan 0.000 0.446 83 K N -0.609 119.797 120.400 0.010 0.000 2.137 83 K HA 0.159 4.478 4.320 -0.001 0.000 0.202 83 K C 1.742 178.358 176.600 0.026 0.000 1.052 83 K CA 0.951 57.248 56.287 0.017 0.000 0.961 83 K CB -0.196 32.314 32.500 0.016 0.000 0.741 83 K HN 0.434 nan 8.250 nan 0.000 0.452 84 L N 0.983 122.219 121.223 0.022 0.000 2.162 84 L HA -0.045 4.294 4.340 -0.001 0.000 0.205 84 L C 2.570 179.482 176.870 0.070 0.000 1.086 84 L CA 0.822 55.683 54.840 0.036 0.000 0.778 84 L CB -0.333 41.728 42.059 0.004 0.000 0.928 84 L HN 0.132 nan 8.230 nan 0.000 0.446 85 K N 0.770 121.198 120.400 0.046 0.000 2.009 85 K HA -0.182 4.137 4.320 -0.001 0.000 0.210 85 K C -0.488 176.185 176.600 0.122 0.000 1.049 85 K CA 1.730 58.063 56.287 0.076 0.000 0.929 85 K CB -0.806 31.716 32.500 0.036 0.000 0.714 85 K HN 0.155 nan 8.250 nan 0.000 0.440 86 P HA -0.127 nan 4.420 nan 0.000 0.216 86 P C 1.455 178.806 177.300 0.085 0.000 1.150 86 P CA 1.011 64.153 63.100 0.071 0.000 0.837 86 P CB 0.023 31.749 31.700 0.043 0.000 0.786 87 V N -1.339 118.631 119.914 0.093 0.000 2.307 87 V HA -0.256 3.863 4.120 -0.001 0.000 0.245 87 V C 2.392 178.571 176.094 0.142 0.000 1.045 87 V CA 1.663 64.020 62.300 0.095 0.000 1.024 87 V CB -1.489 30.379 31.823 0.075 0.000 0.651 87 V HN 0.011 nan 8.190 nan 0.000 0.449 88 Y N 1.547 121.879 120.300 0.053 0.000 2.128 88 Y HA -0.270 4.278 4.550 -0.003 0.000 0.284 88 Y C 2.387 178.323 175.900 0.060 0.000 1.154 88 Y CA 2.128 60.266 58.100 0.064 0.000 1.149 88 Y CB -0.334 38.154 38.460 0.046 0.000 0.976 88 Y HN 0.292 nan 8.280 nan 0.000 0.505 89 D N -0.739 119.764 120.400 0.171 0.000 2.182 89 D HA -0.174 4.465 4.640 -0.001 0.000 0.201 89 D C 2.387 178.694 176.300 0.011 0.000 0.986 89 D CA 1.584 55.631 54.000 0.078 0.000 0.847 89 D CB -0.446 40.418 40.800 0.106 0.000 0.942 89 D HN 0.488 nan 8.370 nan 0.000 0.467 90 S N -0.627 115.090 115.700 0.029 0.000 2.489 90 S HA -0.007 4.462 4.470 -0.001 0.000 0.228 90 S C 0.997 175.624 174.600 0.045 0.000 0.995 90 S CA -0.070 58.151 58.200 0.036 0.000 0.934 90 S CB -0.154 63.073 63.200 0.045 0.000 0.771 90 S HN 0.099 nan 8.310 nan 0.000 0.522 91 L N 3.002 124.224 121.223 -0.001 0.000 2.399 91 L HA 0.363 4.702 4.340 -0.001 0.000 0.266 91 L C 0.542 177.368 176.870 -0.073 0.000 1.114 91 L CA -0.930 53.913 54.840 0.006 0.000 0.804 91 L CB 0.529 42.567 42.059 -0.034 0.000 1.146 91 L HN 0.389 nan 8.230 nan 0.000 0.451 92 D N 1.280 121.646 120.400 -0.056 0.000 2.371 92 D HA 0.057 4.696 4.640 -0.001 0.000 0.242 92 D C 0.747 176.956 176.300 -0.152 0.000 1.218 92 D CA -0.137 53.807 54.000 -0.094 0.000 0.945 92 D CB 1.438 42.179 40.800 -0.099 0.000 1.137 92 D HN 0.578 nan 8.370 nan 0.000 0.464 93 A N 0.959 123.707 122.820 -0.119 0.000 1.972 93 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 93 A C 2.344 179.850 177.584 -0.129 0.000 1.169 93 A CA 1.310 53.289 52.037 -0.097 0.000 0.635 93 A CB -0.769 18.221 19.000 -0.016 0.000 0.810 93 A HN 0.450 nan 8.150 nan 0.000 0.446 94 V N -0.066 119.711 119.914 -0.228 0.000 2.307 94 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 94 V C 2.578 178.351 176.094 -0.535 0.000 1.045 94 V CA 2.180 64.180 62.300 -0.500 0.000 1.024 94 V CB -0.803 30.591 31.823 -0.715 0.000 0.651 94 V HN 0.526 nan 8.190 nan 0.000 0.449 95 R N -0.339 119.916 120.500 -0.409 0.000 2.148 95 R HA -0.067 4.272 4.340 -0.001 0.000 0.227 95 R C 2.515 178.682 176.300 -0.222 0.000 1.103 95 R CA 0.995 56.887 56.100 -0.347 0.000 0.983 95 R CB -0.308 29.886 30.300 -0.177 0.000 0.874 95 R HN 0.476 nan 8.270 nan 0.000 0.451 96 R N 0.406 120.781 120.500 -0.209 0.000 2.105 96 R HA -0.107 4.232 4.340 -0.001 0.000 0.239 96 R C 2.325 178.628 176.300 0.006 0.000 1.135 96 R CA 1.441 57.430 56.100 -0.185 0.000 0.967 96 R CB -0.348 29.706 30.300 -0.410 0.000 0.861 96 R HN 0.200 nan 8.270 nan 0.000 0.442 97 A N 1.190 123.967 122.820 -0.073 0.000 1.902 97 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 97 A C 2.372 179.885 177.584 -0.119 0.000 1.181 97 A CA 1.741 53.766 52.037 -0.021 0.000 0.623 97 A CB -0.664 18.417 19.000 0.135 0.000 0.818 97 A HN 0.410 nan 8.150 nan 0.000 0.443 98 A N -0.164 122.442 122.820 -0.357 0.000 1.933 98 A HA 0.131 4.451 4.320 -0.001 0.000 0.218 98 A C 2.501 179.908 177.584 -0.295 0.000 1.175 98 A CA 2.164 53.847 52.037 -0.590 0.000 0.628 98 A CB -1.004 17.093 19.000 -1.505 0.000 0.814 98 A HN 1.073 nan 8.150 nan 0.000 0.444 99 A N 0.051 122.865 122.820 -0.010 0.000 1.877 99 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 99 A C 2.114 179.791 177.584 0.155 0.000 1.186 99 A CA 1.591 53.811 52.037 0.305 0.000 0.620 99 A CB -0.643 18.624 19.000 0.444 0.000 0.822 99 A HN 0.505 nan 8.150 nan 0.000 0.443 100 I N -0.017 120.630 120.570 0.128 0.000 2.226 100 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 100 I C 2.518 178.677 176.117 0.070 0.000 1.100 100 I CA 1.369 62.711 61.300 0.069 0.000 1.374 100 I CB -0.500 37.520 38.000 0.033 0.000 1.057 100 I HN 0.421 nan 8.210 nan 0.000 0.413 101 N N 1.404 120.125 118.700 0.036 0.000 2.036 101 N HA -0.218 4.521 4.740 -0.001 0.000 0.195 101 N C 1.972 177.553 175.510 0.118 0.000 1.037 101 N CA 1.877 54.966 53.050 0.065 0.000 0.855 101 N CB -0.151 38.365 38.487 0.048 0.000 1.033 101 N HN 0.271 nan 8.380 nan 0.000 0.423 102 M N 0.061 119.681 119.600 0.034 0.000 2.082 102 M HA -0.175 4.304 4.480 -0.001 0.000 0.258 102 M C 2.253 178.490 176.300 -0.105 0.000 1.069 102 M CA 1.383 56.596 55.300 -0.146 0.000 1.102 102 M CB -0.325 32.095 32.600 -0.300 0.000 1.336 102 M HN -0.020 nan 8.290 nan 0.000 0.404 103 V N -0.310 119.585 119.914 -0.031 0.000 2.358 103 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 103 V C 2.086 178.200 176.094 0.034 0.000 1.047 103 V CA 1.781 64.067 62.300 -0.023 0.000 1.035 103 V CB -0.793 31.015 31.823 -0.025 0.000 0.658 103 V HN 0.348 nan 8.190 nan 0.000 0.452 104 F N 0.622 120.551 119.950 -0.035 0.000 2.120 104 F HA -0.297 4.229 4.527 -0.002 0.000 0.300 104 F C 2.606 178.421 175.800 0.024 0.000 1.095 104 F CA 2.523 60.526 58.000 0.004 0.000 1.249 104 F CB -0.127 38.895 39.000 0.037 0.000 0.995 104 F HN 0.137 nan 8.300 nan 0.000 0.480 105 Q N -0.740 119.212 119.800 0.253 0.000 2.096 105 Q HA -0.097 4.242 4.340 -0.001 0.000 0.197 105 Q C 1.813 177.858 176.000 0.074 0.000 0.964 105 Q CA 1.391 57.314 55.803 0.200 0.000 0.838 105 Q CB 0.085 28.975 28.738 0.253 0.000 0.906 105 Q HN 0.473 nan 8.270 nan 0.000 0.444 106 M N -0.965 118.634 119.600 -0.003 0.000 2.304 106 M HA 0.256 4.735 4.480 -0.001 0.000 0.281 106 M C 0.247 176.529 176.300 -0.031 0.000 1.014 106 M CA 0.432 55.723 55.300 -0.015 0.000 1.054 106 M CB 1.902 34.457 32.600 -0.075 0.000 1.551 106 M HN 0.267 nan 8.290 nan 0.000 0.548 107 G N 1.506 110.272 108.800 -0.056 0.000 2.733 107 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.686 107 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.686 107 G C 0.097 174.967 174.900 -0.051 0.000 1.373 107 G CA -0.004 45.058 45.100 -0.062 0.000 0.838 107 G HN 0.466 nan 8.290 nan 0.000 0.588 108 E N -0.403 119.767 120.200 -0.051 0.000 2.070 108 E HA -0.203 4.146 4.350 -0.001 0.000 0.197 108 E C 2.483 179.072 176.600 -0.019 0.000 1.004 108 E CA 2.413 58.788 56.400 -0.041 0.000 0.805 108 E CB -0.283 29.391 29.700 -0.043 0.000 0.744 108 E HN 0.655 nan 8.360 nan 0.000 0.451 109 T N -0.106 114.440 114.554 -0.013 0.000 2.708 109 T HA -0.120 4.230 4.350 -0.001 0.000 0.266 109 T C 1.775 176.494 174.700 0.032 0.000 1.037 109 T CA 1.277 63.380 62.100 0.005 0.000 1.146 109 T CB -0.789 68.078 68.868 -0.001 0.000 0.865 109 T HN 0.437 nan 8.240 nan 0.000 0.435 110 G N 1.175 109.997 108.800 0.037 0.000 2.476 110 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.218 110 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.218 110 G C 1.704 176.703 174.900 0.166 0.000 1.164 110 G CA 1.097 46.251 45.100 0.089 0.000 0.768 110 G HN 0.450 nan 8.290 nan 0.000 0.560 111 V N 1.513 121.458 119.914 0.050 0.000 2.358 111 V HA -0.061 4.058 4.120 -0.001 0.000 0.246 111 V C 3.306 179.470 176.094 0.116 0.000 1.047 111 V CA 1.793 64.089 62.300 -0.008 0.000 1.035 111 V CB -0.905 30.829 31.823 -0.148 0.000 0.658 111 V HN 0.466 nan 8.190 nan 0.000 0.452 112 A N 0.657 123.517 122.820 0.068 0.000 2.076 112 A HA -0.108 4.211 4.320 -0.001 0.000 0.220 112 A C 2.184 179.821 177.584 0.088 0.000 1.160 112 A CA 1.739 53.814 52.037 0.062 0.000 0.653 112 A CB -0.881 18.136 19.000 0.029 0.000 0.801 112 A HN 0.581 nan 8.150 nan 0.000 0.455 113 G N -2.429 106.444 108.800 0.122 0.000 2.920 113 G HA2 0.200 4.159 3.960 -0.001 0.000 0.208 113 G HA3 0.200 4.159 3.960 -0.001 0.000 0.208 113 G C 0.329 175.256 174.900 0.045 0.000 1.159 113 G CA -0.163 44.979 45.100 0.069 0.000 0.784 113 G HN 0.366 nan 8.290 nan 0.000 0.535 114 F N 2.150 122.082 119.950 -0.029 0.000 2.859 114 F HA 0.193 4.718 4.527 -0.003 0.000 0.315 114 F C 2.066 177.847 175.800 -0.032 0.000 1.207 114 F CA -0.167 57.816 58.000 -0.028 0.000 1.370 114 F CB -0.338 38.629 39.000 -0.054 0.000 1.314 114 F HN -0.040 nan 8.300 nan 0.000 0.555 115 T N -0.766 113.830 114.554 0.069 0.000 2.665 115 T HA -0.251 4.098 4.350 -0.001 0.000 0.268 115 T C 2.013 176.729 174.700 0.026 0.000 1.035 115 T CA 1.777 63.899 62.100 0.037 0.000 1.151 115 T CB -0.079 68.793 68.868 0.007 0.000 0.862 115 T HN 0.344 nan 8.240 nan 0.000 0.438 116 N N 0.835 119.543 118.700 0.013 0.000 2.216 116 N HA 0.015 4.754 4.740 -0.001 0.000 0.183 116 N C 2.232 177.752 175.510 0.016 0.000 1.017 116 N CA 0.841 53.893 53.050 0.003 0.000 0.861 116 N CB -0.480 38.000 38.487 -0.013 0.000 0.986 116 N HN 0.264 nan 8.380 nan 0.000 0.428 117 S N 1.475 117.211 115.700 0.060 0.000 2.356 117 S HA 0.013 4.482 4.470 -0.001 0.000 0.223 117 S C 2.170 176.768 174.600 -0.003 0.000 1.032 117 S CA 0.671 58.910 58.200 0.065 0.000 1.005 117 S CB -0.270 63.051 63.200 0.201 0.000 0.867 117 S HN 0.221 nan 8.310 nan 0.000 0.449 118 L N 0.991 122.223 121.223 0.015 0.000 2.042 118 L HA -0.143 4.197 4.340 -0.001 0.000 0.210 118 L C 2.723 179.578 176.870 -0.025 0.000 1.076 118 L CA 1.435 56.266 54.840 -0.016 0.000 0.749 118 L CB -0.457 41.612 42.059 0.017 0.000 0.893 118 L HN 0.261 nan 8.230 nan 0.000 0.432 119 R N 0.240 120.728 120.500 -0.019 0.000 2.083 119 R HA -0.195 4.144 4.340 -0.001 0.000 0.237 119 R C 2.347 178.608 176.300 -0.066 0.000 1.137 119 R CA 1.753 57.832 56.100 -0.035 0.000 0.951 119 R CB -0.192 30.091 30.300 -0.029 0.000 0.851 119 R HN 0.272 nan 8.270 nan 0.000 0.434 120 M N 0.417 119.976 119.600 -0.067 0.000 2.159 120 M HA -0.170 4.310 4.480 -0.001 0.000 0.263 120 M C 2.235 178.437 176.300 -0.163 0.000 1.063 120 M CA 1.471 56.708 55.300 -0.105 0.000 1.110 120 M CB -0.176 32.384 32.600 -0.066 0.000 1.374 120 M HN 0.213 nan 8.290 nan 0.000 0.411 121 L N -0.344 120.816 121.223 -0.105 0.000 2.017 121 L HA -0.244 4.095 4.340 -0.001 0.000 0.208 121 L C 2.645 179.450 176.870 -0.109 0.000 1.073 121 L CA 1.515 56.322 54.840 -0.056 0.000 0.745 121 L CB -0.678 41.365 42.059 -0.028 0.000 0.894 121 L HN 0.386 nan 8.230 nan 0.000 0.432 122 Q N -0.115 119.638 119.800 -0.077 0.000 2.170 122 Q HA -0.241 4.098 4.340 -0.001 0.000 0.203 122 Q C 2.109 178.024 176.000 -0.141 0.000 0.976 122 Q CA 1.384 57.148 55.803 -0.066 0.000 0.858 122 Q CB 0.089 28.808 28.738 -0.031 0.000 0.907 122 Q HN 0.515 nan 8.270 nan 0.000 0.433 123 Q N -0.009 119.675 119.800 -0.193 0.000 2.436 123 Q HA -0.041 4.298 4.340 -0.001 0.000 0.209 123 Q C -0.306 175.455 176.000 -0.398 0.000 0.965 123 Q CA 0.504 56.171 55.803 -0.228 0.000 0.910 123 Q CB 0.312 28.939 28.738 -0.183 0.000 0.980 123 Q HN 0.217 nan 8.270 nan 0.000 0.491 124 K N 0.230 120.218 120.400 -0.686 0.000 3.117 124 K HA -0.200 4.119 4.320 -0.001 0.000 0.269 124 K C -0.758 175.050 176.600 -1.320 0.000 1.098 124 K CA 0.489 55.891 56.287 -1.475 0.000 0.785 124 K CB -1.294 30.676 32.500 -0.884 0.000 1.242 124 K HN 0.261 nan 8.250 nan 0.000 0.491 125 R N 0.263 120.300 120.500 -0.771 0.000 3.657 125 R HA 0.087 4.427 4.340 -0.001 0.000 0.220 125 R C 0.694 176.860 176.300 -0.225 0.000 1.548 125 R CA -0.274 55.579 56.100 -0.410 0.000 1.465 125 R CB -0.181 29.987 30.300 -0.220 0.000 1.330 125 R HN 0.299 nan 8.270 nan 0.000 0.707 126 W N 0.578 121.882 121.300 0.008 0.000 2.358 126 W HA -0.163 4.497 4.660 0.000 0.000 0.303 126 W C 1.266 177.800 176.519 0.026 0.000 1.208 126 W CA 0.376 57.734 57.345 0.023 0.000 1.274 126 W CB 0.051 29.530 29.460 0.032 0.000 1.138 126 W HN 0.377 nan 8.180 nan 0.000 0.515 127 D N 0.190 120.726 120.400 0.227 0.000 2.117 127 D HA -0.150 4.489 4.640 -0.001 0.000 0.198 127 D C 1.793 178.146 176.300 0.087 0.000 0.982 127 D CA 1.444 55.526 54.000 0.138 0.000 0.828 127 D CB -0.444 40.413 40.800 0.095 0.000 0.967 127 D HN 0.242 nan 8.370 nan 0.000 0.464 128 E N 0.391 120.622 120.200 0.051 0.000 2.051 128 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 128 E C 2.108 178.729 176.600 0.035 0.000 0.991 128 E CA 0.993 57.405 56.400 0.021 0.000 0.799 128 E CB -0.084 29.607 29.700 -0.015 0.000 0.748 128 E HN 0.204 nan 8.360 nan 0.000 0.449 129 A N 1.570 124.421 122.820 0.051 0.000 1.883 129 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 129 A C 2.414 180.058 177.584 0.100 0.000 1.186 129 A CA 1.943 54.018 52.037 0.063 0.000 0.624 129 A CB -0.839 18.214 19.000 0.088 0.000 0.822 129 A HN 0.312 nan 8.150 nan 0.000 0.444 130 A N -0.692 122.212 122.820 0.139 0.000 1.883 130 A HA -0.039 4.280 4.320 -0.001 0.000 0.217 130 A C 2.260 179.891 177.584 0.079 0.000 1.186 130 A CA 1.920 54.043 52.037 0.144 0.000 0.624 130 A CB -1.039 18.050 19.000 0.150 0.000 0.822 130 A HN 0.431 nan 8.150 nan 0.000 0.444 131 V N 1.083 121.024 119.914 0.045 0.000 2.295 131 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 131 V C 2.515 178.605 176.094 -0.007 0.000 1.049 131 V CA 2.201 64.498 62.300 -0.004 0.000 1.024 131 V CB -0.923 30.898 31.823 -0.003 0.000 0.648 131 V HN 0.743 nan 8.190 nan 0.000 0.447 132 N N 0.110 118.829 118.700 0.031 0.000 2.142 132 N HA -0.127 4.612 4.740 -0.001 0.000 0.186 132 N C 1.919 177.500 175.510 0.119 0.000 1.023 132 N CA 1.385 54.463 53.050 0.047 0.000 0.852 132 N CB -0.078 38.437 38.487 0.046 0.000 0.998 132 N HN 0.417 nan 8.380 nan 0.000 0.424 133 L N 0.864 122.207 121.223 0.199 0.000 2.127 133 L HA -0.147 4.192 4.340 -0.001 0.000 0.211 133 L C 2.432 179.536 176.870 0.389 0.000 1.089 133 L CA 1.300 56.390 54.840 0.417 0.000 0.757 133 L CB -0.344 41.971 42.059 0.425 0.000 0.899 133 L HN 0.191 nan 8.230 nan 0.000 0.434 134 A N -0.701 122.150 122.820 0.052 0.000 2.167 134 A HA -0.075 4.245 4.320 -0.001 0.000 0.214 134 A C 1.298 178.721 177.584 -0.268 0.000 1.151 134 A CA 0.561 52.377 52.037 -0.368 0.000 0.735 134 A CB -0.215 18.290 19.000 -0.825 0.000 0.802 134 A HN 0.250 nan 8.150 nan 0.000 0.467 135 K N 1.877 122.242 120.400 -0.058 0.000 2.502 135 K HA 0.228 4.547 4.320 -0.001 0.000 0.244 135 K C -0.608 176.020 176.600 0.046 0.000 1.249 135 K CA 0.212 56.486 56.287 -0.022 0.000 1.193 135 K CB -0.185 32.297 32.500 -0.031 0.000 1.674 135 K HN 0.499 nan 8.250 nan 0.000 0.302 136 S N -1.222 114.562 115.700 0.140 0.000 2.550 136 S HA 0.276 4.745 4.470 -0.001 0.000 0.270 136 S C 0.544 175.298 174.600 0.256 0.000 1.145 136 S CA -1.168 57.157 58.200 0.208 0.000 0.852 136 S CB 2.019 65.505 63.200 0.477 0.000 1.119 136 S HN 0.469 nan 8.310 nan 0.000 0.465 137 R N 0.010 120.640 120.500 0.216 0.000 2.103 137 R HA -0.157 4.182 4.340 -0.001 0.000 0.242 137 R C 1.857 178.344 176.300 0.313 0.000 1.142 137 R CA 2.327 58.556 56.100 0.215 0.000 0.960 137 R CB -0.494 29.909 30.300 0.171 0.000 0.858 137 R HN 0.804 nan 8.270 nan 0.000 0.439 138 W N 0.626 122.065 121.300 0.233 0.000 2.301 138 W HA -0.328 4.332 4.660 -0.000 0.000 0.325 138 W C 1.947 178.602 176.519 0.227 0.000 1.250 138 W CA 2.024 59.518 57.345 0.249 0.000 1.261 138 W CB -1.152 28.525 29.460 0.362 0.000 1.157 138 W HN 0.224 nan 8.180 nan 0.000 0.473 139 Y N 1.541 121.800 120.300 -0.068 0.000 2.145 139 Y HA -0.269 4.280 4.550 -0.001 0.000 0.286 139 Y C 2.245 178.055 175.900 -0.149 0.000 1.145 139 Y CA 2.790 60.701 58.100 -0.314 0.000 1.148 139 Y CB -1.000 37.362 38.460 -0.163 0.000 0.981 139 Y HN 0.040 nan 8.280 nan 0.000 0.507 140 N N -0.532 118.237 118.700 0.115 0.000 2.166 140 N HA -0.182 4.557 4.740 -0.001 0.000 0.186 140 N C 1.660 177.138 175.510 -0.054 0.000 1.019 140 N CA 1.486 54.555 53.050 0.032 0.000 0.856 140 N CB -0.080 38.474 38.487 0.111 0.000 0.993 140 N HN 0.384 nan 8.380 nan 0.000 0.426 141 Q N -0.582 119.210 119.800 -0.013 0.000 2.163 141 Q HA 0.054 4.393 4.340 -0.001 0.000 0.198 141 Q C 0.504 176.468 176.000 -0.061 0.000 0.954 141 Q CA 1.052 56.849 55.803 -0.010 0.000 0.851 141 Q CB -0.020 28.752 28.738 0.057 0.000 0.928 141 Q HN 0.435 nan 8.270 nan 0.000 0.459 142 T N -1.643 112.838 114.554 -0.122 0.000 3.466 142 T HA 0.296 4.645 4.350 -0.001 0.000 0.297 142 T C -2.281 172.205 174.700 -0.356 0.000 1.640 142 T CA -1.584 60.417 62.100 -0.165 0.000 1.631 142 T CB 1.328 70.172 68.868 -0.041 0.000 0.928 142 T HN -0.095 nan 8.240 nan 0.000 0.688 143 P HA -0.055 nan 4.420 nan 0.000 0.216 143 P C 1.144 178.162 177.300 -0.471 0.000 1.153 143 P CA 1.011 63.689 63.100 -0.704 0.000 0.844 143 P CB 0.235 31.530 31.700 -0.675 0.000 0.787 144 N N -0.215 118.315 118.700 -0.283 0.000 2.120 144 N HA -0.131 4.609 4.740 -0.001 0.000 0.188 144 N C 1.998 177.411 175.510 -0.161 0.000 1.024 144 N CA 0.886 53.822 53.050 -0.190 0.000 0.852 144 N CB -0.858 37.550 38.487 -0.133 0.000 1.003 144 N HN 0.070 nan 8.380 nan 0.000 0.424 145 R N 0.934 121.355 120.500 -0.132 0.000 2.073 145 R HA 0.024 4.363 4.340 -0.001 0.000 0.234 145 R C 1.846 178.111 176.300 -0.059 0.000 1.134 145 R CA 1.325 57.401 56.100 -0.040 0.000 0.952 145 R CB -0.419 29.912 30.300 0.051 0.000 0.850 145 R HN 0.208 nan 8.270 nan 0.000 0.433 146 A N 1.379 124.015 122.820 -0.306 0.000 1.908 146 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 146 A C 2.131 179.585 177.584 -0.217 0.000 1.181 146 A CA 1.604 53.267 52.037 -0.622 0.000 0.627 146 A CB -0.361 17.855 19.000 -1.306 0.000 0.818 146 A HN 0.330 nan 8.150 nan 0.000 0.445 147 K N -0.675 119.638 120.400 -0.147 0.000 2.063 147 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 147 K C 2.356 178.955 176.600 -0.002 0.000 1.048 147 K CA 1.593 57.875 56.287 -0.008 0.000 0.928 147 K CB -0.201 32.276 32.500 -0.038 0.000 0.713 147 K HN 0.418 nan 8.250 nan 0.000 0.442 148 R N 0.296 120.761 120.500 -0.058 0.000 2.073 148 R HA -0.107 4.232 4.340 -0.001 0.000 0.234 148 R C 2.323 178.684 176.300 0.101 0.000 1.134 148 R CA 1.353 57.388 56.100 -0.108 0.000 0.952 148 R CB -0.438 29.637 30.300 -0.375 0.000 0.850 148 R HN 0.026 nan 8.270 nan 0.000 0.433 149 V N 1.309 121.349 119.914 0.211 0.000 2.358 149 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 149 V C 2.243 178.489 176.094 0.253 0.000 1.047 149 V CA 1.617 64.082 62.300 0.273 0.000 1.035 149 V CB -0.348 31.765 31.823 0.484 0.000 0.658 149 V HN 0.265 nan 8.190 nan 0.000 0.452 150 I N -0.120 120.651 120.570 0.336 0.000 2.252 150 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 150 I C 2.538 178.791 176.117 0.227 0.000 1.102 150 I CA 1.713 63.239 61.300 0.377 0.000 1.385 150 I CB -0.608 37.566 38.000 0.290 0.000 1.064 150 I HN 0.283 nan 8.210 nan 0.000 0.414 151 T N 0.127 114.754 114.554 0.122 0.000 2.759 151 T HA -0.170 4.179 4.350 -0.001 0.000 0.269 151 T C 1.884 176.583 174.700 -0.002 0.000 1.042 151 T CA 2.030 64.164 62.100 0.056 0.000 1.140 151 T CB -0.320 68.561 68.868 0.022 0.000 0.864 151 T HN 0.401 nan 8.240 nan 0.000 0.455 152 T N 1.576 116.112 114.554 -0.029 0.000 2.746 152 T HA -0.028 4.322 4.350 -0.001 0.000 0.267 152 T C 1.563 176.092 174.700 -0.284 0.000 1.039 152 T CA 0.961 62.935 62.100 -0.210 0.000 1.142 152 T CB -0.468 68.242 68.868 -0.264 0.000 0.866 152 T HN 0.265 nan 8.240 nan 0.000 0.444 153 F N 1.334 121.220 119.950 -0.107 0.000 2.171 153 F HA 0.076 4.603 4.527 -0.001 0.000 0.300 153 F C 2.576 178.244 175.800 -0.220 0.000 1.090 153 F CA 0.637 58.554 58.000 -0.138 0.000 1.293 153 F CB -0.425 38.605 39.000 0.051 0.000 1.013 153 F HN -0.010 nan 8.300 nan 0.000 0.486 154 R N -0.077 120.483 120.500 0.100 0.000 2.075 154 R HA -0.132 4.207 4.340 -0.001 0.000 0.232 154 R C 2.070 178.277 176.300 -0.155 0.000 1.126 154 R CA 2.024 58.162 56.100 0.064 0.000 0.963 154 R CB -0.327 30.038 30.300 0.110 0.000 0.858 154 R HN 0.414 nan 8.270 nan 0.000 0.435 155 T N -4.611 109.819 114.554 -0.207 0.000 3.023 155 T HA 0.197 4.547 4.350 -0.001 0.000 0.249 155 T C 1.276 175.769 174.700 -0.345 0.000 1.050 155 T CA 0.508 62.474 62.100 -0.224 0.000 1.088 155 T CB 0.611 69.404 68.868 -0.125 0.000 0.946 155 T HN 0.365 nan 8.240 nan 0.000 0.480 156 G N 2.020 110.553 108.800 -0.445 0.000 2.179 156 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.257 156 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.257 156 G C 0.220 174.874 174.900 -0.412 0.000 1.010 156 G CA 0.820 45.633 45.100 -0.478 0.000 0.736 156 G HN 1.258 nan 8.290 nan 0.000 0.513 157 T N -4.540 109.796 114.554 -0.364 0.000 2.926 157 T HA 0.582 4.931 4.350 -0.001 0.000 0.289 157 T C 0.426 174.929 174.700 -0.329 0.000 1.054 157 T CA -0.621 61.307 62.100 -0.287 0.000 1.015 157 T CB 1.423 70.229 68.868 -0.104 0.000 1.167 157 T HN 0.290 nan 8.240 nan 0.000 0.526 158 W N 0.316 121.615 121.300 -0.001 0.000 3.400 158 W HA 0.248 4.907 4.660 -0.001 0.000 0.347 158 W C 0.793 177.368 176.519 0.094 0.000 1.218 158 W CA -0.598 56.782 57.345 0.058 0.000 1.837 158 W CB 0.056 29.533 29.460 0.029 0.000 1.067 158 W HN 0.747 nan 8.180 nan 0.000 0.701 159 D N 0.743 121.263 120.400 0.199 0.000 2.182 159 D HA -0.194 4.445 4.640 -0.001 0.000 0.201 159 D C 2.222 178.582 176.300 0.100 0.000 0.986 159 D CA 1.557 55.632 54.000 0.125 0.000 0.847 159 D CB -0.383 40.448 40.800 0.053 0.000 0.942 159 D HN 0.176 nan 8.370 nan 0.000 0.467 160 A N -1.027 121.849 122.820 0.093 0.000 2.168 160 A HA -0.085 4.234 4.320 -0.001 0.000 0.215 160 A C 1.116 178.554 177.584 -0.243 0.000 1.152 160 A CA 0.763 52.748 52.037 -0.086 0.000 0.716 160 A CB -0.343 18.559 19.000 -0.163 0.000 0.794 160 A HN 0.291 nan 8.150 nan 0.000 0.465 161 Y N -1.855 118.519 120.300 0.124 0.000 2.423 161 Y HA 0.157 4.706 4.550 -0.001 0.000 0.257 161 Y C 1.895 177.824 175.900 0.049 0.000 1.087 161 Y CA 0.347 58.503 58.100 0.093 0.000 1.258 161 Y CB 0.343 38.885 38.460 0.137 0.000 1.237 161 Y HN 0.211 nan 8.280 nan 0.000 0.517 162 K N 1.423 121.947 120.400 0.207 0.000 2.160 162 K HA -0.231 4.089 4.320 -0.001 0.000 0.206 162 K C 1.514 178.151 176.600 0.062 0.000 1.047 162 K CA 2.164 58.523 56.287 0.120 0.000 0.930 162 K CB -0.182 32.391 32.500 0.121 0.000 0.720 162 K HN 0.223 nan 8.250 nan 0.000 0.450 163 N N -0.747 117.982 118.700 0.048 0.000 2.395 163 N HA 0.095 4.834 4.740 -0.001 0.000 0.175 163 N C 0.054 175.572 175.510 0.013 0.000 1.029 163 N CA 0.403 53.465 53.050 0.021 0.000 0.897 163 N CB 0.114 38.605 38.487 0.007 0.000 0.991 163 N HN 0.232 nan 8.380 nan 0.000 0.441 164 L N 0.000 121.236 121.223 0.022 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.849 54.840 0.016 0.000 0.813 164 L CB 0.000 42.060 42.059 0.002 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502