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 2zgl_1_B DATA FIRST_RESID 0 DATA SEQUENCE MQGVNIYNIS AGTSVDLAAP VTTGDIVTFF SSALNLNAGA GNPNNTTLNL DATA SEQUENCE FAENGAYLLH IAFRLQENVI IFNSRQPDGP WLVEQRVSDV ANQFAGIDGK DATA SEQUENCE AMVTVFDHGD KYQVVINEKT VIQYTKQISG LTSSLSYNAT EETSIFSTVV DATA SEQUENCE EAVTYTGLAL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.321 176.300 0.034 0.000 1.140 0 M CA 0.000 55.316 55.300 0.027 0.000 0.988 0 M CB 0.000 32.613 32.600 0.022 0.000 1.302 1 Q N 0.636 120.461 119.800 0.042 0.000 2.382 1 Q HA 0.835 5.175 4.340 0.000 0.000 0.229 1 Q C 0.037 176.067 176.000 0.050 0.000 1.006 1 Q CA 0.533 56.371 55.803 0.058 0.000 0.916 1 Q CB 1.400 30.184 28.738 0.076 0.000 1.235 1 Q HN 0.894 nan 8.270 nan 0.000 0.512 2 G N -1.008 107.825 108.800 0.055 0.000 2.690 2 G HA2 0.621 4.581 3.960 0.000 0.000 0.293 2 G HA3 0.621 4.581 3.960 0.000 0.000 0.293 2 G C -1.645 173.253 174.900 -0.003 0.000 1.399 2 G CA -0.604 44.510 45.100 0.023 0.000 0.890 2 G HN 0.384 nan 8.290 nan 0.000 0.485 3 V N 1.573 121.449 119.914 -0.063 0.000 2.487 3 V HA 0.508 4.628 4.120 0.000 0.000 0.298 3 V C -0.702 175.275 176.094 -0.195 0.000 1.028 3 V CA -1.040 61.149 62.300 -0.185 0.000 0.860 3 V CB 1.645 33.372 31.823 -0.160 0.000 0.991 3 V HN 0.691 nan 8.190 nan 0.000 0.427 4 N N 4.510 123.066 118.700 -0.239 0.000 2.284 4 N HA 0.656 5.396 4.740 0.000 0.000 0.300 4 N C -1.287 173.979 175.510 -0.406 0.000 1.047 4 N CA -0.447 52.428 53.050 -0.291 0.000 0.821 4 N CB 2.987 41.391 38.487 -0.138 0.000 1.337 4 N HN 0.499 nan 8.380 nan 0.000 0.482 5 I N 2.485 122.712 120.570 -0.571 0.000 2.433 5 I HA 0.382 4.552 4.170 0.000 0.000 0.292 5 I C -1.174 174.564 176.117 -0.632 0.000 1.001 5 I CA -0.672 60.361 61.300 -0.445 0.000 1.119 5 I CB 0.962 38.793 38.000 -0.282 0.000 1.289 5 I HN 0.360 nan 8.210 nan 0.000 0.438 6 Y N 4.039 124.304 120.300 -0.058 0.000 2.477 6 Y HA 0.430 4.980 4.550 0.000 0.000 0.347 6 Y C -0.146 175.761 175.900 0.012 0.000 0.981 6 Y CA -1.056 57.035 58.100 -0.016 0.000 1.033 6 Y CB 1.563 40.023 38.460 -0.001 0.000 1.245 6 Y HN 0.413 nan 8.280 nan 0.000 0.455 7 N N 3.875 122.677 118.700 0.169 0.000 2.476 7 N HA 0.443 5.183 4.740 0.000 0.000 0.257 7 N C -1.220 174.394 175.510 0.175 0.000 0.970 7 N CA -0.273 52.857 53.050 0.133 0.000 0.938 7 N CB 1.557 40.089 38.487 0.075 0.000 1.144 7 N HN 0.591 nan 8.380 nan 0.000 0.500 8 I N 1.346 122.045 120.570 0.216 0.000 2.330 8 I HA 0.196 4.366 4.170 0.000 0.000 0.289 8 I C 0.469 176.779 176.117 0.322 0.000 1.001 8 I CA -0.482 60.975 61.300 0.262 0.000 1.193 8 I CB 1.130 39.330 38.000 0.334 0.000 1.345 8 I HN 0.147 nan 8.210 nan 0.000 0.461 9 S N 4.368 120.205 115.700 0.228 0.000 2.580 9 S HA 0.429 4.899 4.470 0.000 0.000 0.274 9 S C 0.527 175.208 174.600 0.136 0.000 1.329 9 S CA -0.758 57.560 58.200 0.197 0.000 1.036 9 S CB 1.312 64.576 63.200 0.106 0.000 0.919 9 S HN 0.739 nan 8.310 nan 0.000 0.515 10 A N 1.661 124.487 122.820 0.010 0.000 2.566 10 A HA 0.455 4.775 4.320 0.000 0.000 0.245 10 A C 1.461 178.897 177.584 -0.247 0.000 1.056 10 A CA 0.355 52.113 52.037 -0.465 0.000 0.757 10 A CB -1.136 17.619 19.000 -0.407 0.000 0.979 10 A HN 1.858 nan 8.150 nan 0.000 0.508 11 G N 1.683 110.322 108.800 -0.268 0.000 2.141 11 G HA2 -0.053 3.907 3.960 0.000 0.000 0.242 11 G HA3 -0.053 3.907 3.960 0.000 0.000 0.242 11 G C 0.389 175.272 174.900 -0.029 0.000 0.982 11 G CA 1.034 46.070 45.100 -0.106 0.000 0.662 11 G HN 2.400 nan 8.290 nan 0.000 0.527 12 T N -2.333 112.224 114.554 0.005 0.000 2.864 12 T HA 0.878 5.228 4.350 0.000 0.000 0.289 12 T C -0.011 174.739 174.700 0.084 0.000 1.082 12 T CA 0.500 62.623 62.100 0.039 0.000 1.009 12 T CB 2.302 71.200 68.868 0.050 0.000 1.234 12 T HN 1.620 nan 8.240 nan 0.000 0.526 13 S N -0.516 115.217 115.700 0.055 0.000 2.704 13 S HA 0.860 5.330 4.470 0.000 0.000 0.296 13 S C -1.145 173.481 174.600 0.044 0.000 1.138 13 S CA -0.792 57.449 58.200 0.068 0.000 0.875 13 S CB 1.644 64.829 63.200 -0.024 0.000 1.151 13 S HN 1.404 nan 8.310 nan 0.000 0.500 14 V N 0.723 120.651 119.914 0.023 0.000 2.888 14 V HA 0.481 4.601 4.120 0.000 0.000 0.309 14 V C -1.873 174.165 176.094 -0.093 0.000 1.114 14 V CA -0.714 61.575 62.300 -0.019 0.000 0.940 14 V CB 2.072 33.886 31.823 -0.015 0.000 1.021 14 V HN 1.042 nan 8.190 nan 0.000 0.426 15 D N 5.567 125.931 120.400 -0.059 0.000 2.264 15 D HA 0.381 5.021 4.640 0.000 0.000 0.250 15 D C -0.062 176.187 176.300 -0.085 0.000 1.113 15 D CA 0.095 54.059 54.000 -0.059 0.000 0.871 15 D CB 1.791 42.583 40.800 -0.015 0.000 1.167 15 D HN 0.458 nan 8.370 nan 0.000 0.447 16 L N 1.704 122.853 121.223 -0.123 0.000 2.380 16 L HA 0.183 4.523 4.340 0.000 0.000 0.273 16 L C 1.597 178.523 176.870 0.094 0.000 1.138 16 L CA -0.474 54.313 54.840 -0.088 0.000 0.832 16 L CB 0.961 42.962 42.059 -0.096 0.000 1.124 16 L HN 0.453 nan 8.230 nan 0.000 0.454 17 A N 3.321 126.282 122.820 0.234 0.000 1.968 17 A HA 0.216 4.536 4.320 0.000 0.000 0.217 17 A C 1.068 178.711 177.584 0.097 0.000 1.169 17 A CA 1.219 53.343 52.037 0.144 0.000 0.638 17 A CB -0.069 19.008 19.000 0.128 0.000 0.812 17 A HN 0.730 nan 8.150 nan 0.000 0.446 18 A N 0.903 123.791 122.820 0.114 0.000 2.310 18 A HA 0.627 4.947 4.320 0.000 0.000 0.304 18 A C -2.751 174.875 177.584 0.069 0.000 1.231 18 A CA -1.792 50.291 52.037 0.076 0.000 0.799 18 A CB 0.680 19.720 19.000 0.066 0.000 1.162 18 A HN 0.205 nan 8.150 nan 0.000 0.486 19 P HA 0.172 nan 4.420 nan 0.000 0.269 19 P C -0.362 176.975 177.300 0.061 0.000 1.215 19 P CA 0.072 63.203 63.100 0.051 0.000 0.780 19 P CB 0.969 32.699 31.700 0.050 0.000 0.898 20 V N 2.241 122.195 119.914 0.067 0.000 2.407 20 V HA 0.369 4.489 4.120 0.000 0.000 0.278 20 V C 0.913 177.072 176.094 0.109 0.000 1.037 20 V CA 0.282 62.634 62.300 0.087 0.000 0.900 20 V CB 0.998 32.873 31.823 0.086 0.000 0.983 20 V HN 0.776 nan 8.190 nan 0.000 0.459 21 T N 2.675 117.291 114.554 0.104 0.000 2.693 21 T HA 0.344 4.694 4.350 0.000 0.000 0.278 21 T C 0.025 174.782 174.700 0.096 0.000 0.994 21 T CA -0.348 61.809 62.100 0.095 0.000 1.033 21 T CB 1.726 70.634 68.868 0.066 0.000 1.342 21 T HN 0.607 nan 8.240 nan 0.000 0.538 22 T N 1.577 116.167 114.554 0.059 0.000 2.866 22 T HA 0.392 4.742 4.350 0.000 0.000 0.293 22 T C 1.324 176.057 174.700 0.054 0.000 1.005 22 T CA 1.395 63.516 62.100 0.035 0.000 1.162 22 T CB -0.259 68.599 68.868 -0.017 0.000 0.968 22 T HN 1.255 nan 8.240 nan 0.000 0.530 23 G N 3.302 112.155 108.800 0.087 0.000 2.194 23 G HA2 -0.190 3.770 3.960 0.000 0.000 0.236 23 G HA3 -0.190 3.770 3.960 0.000 0.000 0.236 23 G C -0.076 174.918 174.900 0.157 0.000 0.987 23 G CA -0.193 44.974 45.100 0.112 0.000 0.635 23 G HN 0.656 nan 8.290 nan 0.000 0.520 24 D N 0.034 120.528 120.400 0.157 0.000 2.423 24 D HA 0.721 5.361 4.640 0.000 0.000 0.255 24 D C 0.733 177.135 176.300 0.172 0.000 1.174 24 D CA 0.041 54.137 54.000 0.160 0.000 1.008 24 D CB 1.199 42.079 40.800 0.133 0.000 1.101 24 D HN 0.319 nan 8.370 nan 0.000 0.516 25 I N 0.126 120.781 120.570 0.143 0.000 2.647 25 I HA 0.319 4.489 4.170 0.000 0.000 0.295 25 I C -0.842 175.306 176.117 0.053 0.000 1.078 25 I CA -0.951 60.371 61.300 0.038 0.000 1.048 25 I CB 2.329 40.307 38.000 -0.037 0.000 1.239 25 I HN -0.115 nan 8.210 nan 0.000 0.421 26 V N 3.359 123.232 119.914 -0.068 0.000 2.540 26 V HA 0.619 4.739 4.120 0.000 0.000 0.302 26 V C -0.191 175.762 176.094 -0.235 0.000 1.035 26 V CA -0.467 61.742 62.300 -0.150 0.000 0.873 26 V CB 2.069 33.783 31.823 -0.182 0.000 0.992 26 V HN 0.882 nan 8.190 nan 0.000 0.428 27 T N 1.090 115.473 114.554 -0.286 0.000 2.876 27 T HA 0.799 5.149 4.350 0.000 0.000 0.289 27 T C -1.091 173.311 174.700 -0.496 0.000 1.014 27 T CA -0.499 61.403 62.100 -0.329 0.000 0.986 27 T CB 1.501 70.241 68.868 -0.213 0.000 1.021 27 T HN 0.171 nan 8.240 nan 0.000 0.458 28 F N 1.751 121.512 119.950 -0.315 0.000 2.482 28 F HA 0.691 5.218 4.527 0.000 0.000 0.331 28 F C -0.720 174.787 175.800 -0.489 0.000 1.115 28 F CA -1.289 56.571 58.000 -0.235 0.000 0.955 28 F CB 1.577 40.466 39.000 -0.184 0.000 1.136 28 F HN 0.508 nan 8.300 nan 0.000 0.452 29 F N 1.416 121.328 119.950 -0.062 0.000 2.467 29 F HA 0.497 5.024 4.527 0.000 0.000 0.336 29 F C 0.179 175.818 175.800 -0.269 0.000 1.123 29 F CA -0.824 57.087 58.000 -0.150 0.000 0.964 29 F CB 2.043 40.991 39.000 -0.087 0.000 1.136 29 F HN 0.295 nan 8.300 nan 0.000 0.447 30 S N 0.794 116.346 115.700 -0.247 0.000 2.454 30 S HA 0.372 4.842 4.470 0.000 0.000 0.306 30 S C 0.528 175.061 174.600 -0.111 0.000 1.100 30 S CA -0.488 57.516 58.200 -0.327 0.000 1.087 30 S CB 1.008 63.753 63.200 -0.759 0.000 1.019 30 S HN 0.681 nan 8.310 nan 0.000 0.480 31 S N 3.021 118.691 115.700 -0.050 0.000 2.671 31 S HA 0.596 5.066 4.470 0.000 0.000 0.220 31 S C 0.364 174.963 174.600 -0.001 0.000 0.951 31 S CA -0.022 58.173 58.200 -0.009 0.000 0.932 31 S CB -0.258 62.942 63.200 0.000 0.000 0.777 31 S HN 1.055 nan 8.310 nan 0.000 0.508 32 A N 0.362 123.180 122.820 -0.003 0.000 2.609 32 A HA 0.775 5.095 4.320 0.000 0.000 0.291 32 A C -1.848 175.752 177.584 0.027 0.000 1.096 32 A CA -0.786 51.260 52.037 0.014 0.000 0.684 32 A CB 1.302 20.318 19.000 0.027 0.000 1.282 32 A HN 0.605 nan 8.150 nan 0.000 0.412 33 L N 1.596 122.813 121.223 -0.010 0.000 2.504 33 L HA 0.513 4.853 4.340 0.000 0.000 0.265 33 L C -1.627 175.178 176.870 -0.109 0.000 0.975 33 L CA -0.323 54.469 54.840 -0.079 0.000 0.864 33 L CB 1.531 43.523 42.059 -0.113 0.000 1.212 33 L HN 0.586 nan 8.230 nan 0.000 0.416 34 N N 6.644 125.261 118.700 -0.139 0.000 2.936 34 N HA 0.297 5.037 4.740 0.000 0.000 0.243 34 N C 0.594 176.008 175.510 -0.161 0.000 1.149 34 N CA -0.260 52.720 53.050 -0.117 0.000 0.914 34 N CB 1.394 39.833 38.487 -0.080 0.000 1.179 34 N HN 0.658 nan 8.380 nan 0.000 0.502 35 L N 0.198 121.330 121.223 -0.151 0.000 2.610 35 L HA 0.089 4.429 4.340 0.000 0.000 0.232 35 L C 0.735 177.554 176.870 -0.084 0.000 1.149 35 L CA 0.490 55.246 54.840 -0.139 0.000 0.872 35 L CB -0.065 41.928 42.059 -0.109 0.000 0.992 35 L HN 0.230 nan 8.230 nan 0.000 0.447 36 N N 0.176 118.834 118.700 -0.072 0.000 2.235 36 N HA 0.207 4.947 4.740 0.000 0.000 0.231 36 N C 0.528 176.009 175.510 -0.049 0.000 1.177 36 N CA 0.011 53.032 53.050 -0.049 0.000 0.874 36 N CB 0.748 39.214 38.487 -0.035 0.000 1.097 36 N HN 0.105 nan 8.380 nan 0.000 0.518 37 A N 0.384 123.164 122.820 -0.066 0.000 2.455 37 A HA 0.497 4.817 4.320 0.000 0.000 0.244 37 A C 1.240 178.795 177.584 -0.048 0.000 1.099 37 A CA 0.263 52.264 52.037 -0.059 0.000 0.786 37 A CB -0.208 18.743 19.000 -0.081 0.000 1.051 37 A HN 0.211 nan 8.150 nan 0.000 0.508 38 G N -0.922 107.855 108.800 -0.039 0.000 2.527 38 G HA2 0.502 4.462 3.960 0.000 0.000 0.279 38 G HA3 0.502 4.462 3.960 0.000 0.000 0.279 38 G C 0.495 175.375 174.900 -0.034 0.000 1.374 38 G CA 0.104 45.185 45.100 -0.032 0.000 1.053 38 G HN 1.670 nan 8.290 nan 0.000 0.539 39 A N -0.698 122.105 122.820 -0.028 0.000 2.409 39 A HA 0.605 4.925 4.320 0.000 0.000 0.267 39 A C 0.911 178.476 177.584 -0.031 0.000 1.127 39 A CA 0.312 52.332 52.037 -0.028 0.000 0.795 39 A CB -0.026 18.960 19.000 -0.022 0.000 1.061 39 A HN 1.248 nan 8.150 nan 0.000 0.502 40 G N 0.739 109.518 108.800 -0.035 0.000 2.537 40 G HA2 0.427 4.387 3.960 0.000 0.000 0.273 40 G HA3 0.427 4.387 3.960 0.000 0.000 0.273 40 G C -0.224 174.657 174.900 -0.031 0.000 1.189 40 G CA -0.458 44.620 45.100 -0.037 0.000 0.881 40 G HN 0.686 nan 8.290 nan 0.000 0.535 41 N N 0.302 118.986 118.700 -0.028 0.000 2.733 41 N HA 0.307 5.047 4.740 0.000 0.000 0.271 41 N C -1.515 173.982 175.510 -0.021 0.000 1.720 41 N CA -0.770 52.266 53.050 -0.022 0.000 0.803 41 N CB 1.699 40.177 38.487 -0.015 0.000 1.208 41 N HN 0.386 nan 8.380 nan 0.000 0.498 42 P HA 0.169 nan 4.420 nan 0.000 0.257 42 P C -0.715 176.551 177.300 -0.056 0.000 1.241 42 P CA 0.109 63.181 63.100 -0.047 0.000 0.816 42 P CB 0.579 32.243 31.700 -0.059 0.000 1.150 43 N N 0.731 119.400 118.700 -0.051 0.000 2.518 43 N HA 0.143 4.883 4.740 0.000 0.000 0.283 43 N C 0.910 176.396 175.510 -0.040 0.000 1.119 43 N CA -0.534 52.483 53.050 -0.055 0.000 0.983 43 N CB 0.886 39.346 38.487 -0.044 0.000 1.139 43 N HN -0.042 nan 8.380 nan 0.000 0.465 44 N N 0.194 118.869 118.700 -0.042 0.000 2.368 44 N HA 0.041 4.781 4.740 0.000 0.000 0.178 44 N C -0.396 175.083 175.510 -0.053 0.000 1.021 44 N CA 0.999 54.015 53.050 -0.056 0.000 0.875 44 N CB 0.570 39.006 38.487 -0.085 0.000 1.020 44 N HN 0.462 nan 8.380 nan 0.000 0.433 45 T N -0.002 114.541 114.554 -0.018 0.000 2.932 45 T HA 0.356 4.706 4.350 0.000 0.000 0.318 45 T C -0.711 174.081 174.700 0.153 0.000 1.265 45 T CA -0.719 61.408 62.100 0.045 0.000 1.036 45 T CB 2.454 71.233 68.868 -0.149 0.000 1.209 45 T HN 0.137 nan 8.240 nan 0.000 0.484 46 T N 0.576 115.229 114.554 0.165 0.000 2.912 46 T HA 0.805 5.155 4.350 0.000 0.000 0.299 46 T C -1.238 173.550 174.700 0.147 0.000 1.052 46 T CA -0.871 61.278 62.100 0.083 0.000 0.996 46 T CB 0.946 69.855 68.868 0.068 0.000 1.070 46 T HN 0.441 nan 8.240 nan 0.000 0.465 47 L N 2.906 124.124 121.223 -0.008 0.000 2.362 47 L HA 0.638 4.978 4.340 0.000 0.000 0.275 47 L C -0.448 176.338 176.870 -0.139 0.000 0.998 47 L CA -0.980 53.742 54.840 -0.198 0.000 0.820 47 L CB 1.819 43.541 42.059 -0.562 0.000 1.270 47 L HN 0.714 nan 8.230 nan 0.000 0.415 48 N N 3.461 122.129 118.700 -0.054 0.000 2.242 48 N HA 0.611 5.351 4.740 0.000 0.000 0.292 48 N C -1.557 173.813 175.510 -0.232 0.000 1.125 48 N CA -0.632 52.323 53.050 -0.159 0.000 0.783 48 N CB 3.096 41.426 38.487 -0.263 0.000 1.558 48 N HN 0.213 nan 8.380 nan 0.000 0.472 49 L N 1.927 122.915 121.223 -0.391 0.000 2.325 49 L HA 0.546 4.887 4.340 0.000 0.000 0.281 49 L C -0.979 175.640 176.870 -0.419 0.000 1.004 49 L CA -0.262 54.424 54.840 -0.256 0.000 0.823 49 L CB 0.631 42.563 42.059 -0.211 0.000 1.236 49 L HN 0.437 nan 8.230 nan 0.000 0.415 50 F N 1.569 121.501 119.950 -0.029 0.000 2.492 50 F HA 0.808 5.335 4.527 0.000 0.000 0.327 50 F C 0.686 176.478 175.800 -0.013 0.000 1.079 50 F CA -0.795 57.164 58.000 -0.068 0.000 0.967 50 F CB 1.549 40.456 39.000 -0.156 0.000 1.169 50 F HN 0.509 nan 8.300 nan 0.000 0.472 51 A N 1.129 124.069 122.820 0.200 0.000 2.257 51 A HA 0.365 4.685 4.320 0.000 0.000 0.289 51 A C 1.270 178.914 177.584 0.100 0.000 1.095 51 A CA -0.301 51.816 52.037 0.134 0.000 0.836 51 A CB 0.496 19.567 19.000 0.117 0.000 1.111 51 A HN 0.850 nan 8.150 nan 0.000 0.497 52 E N 0.677 120.917 120.200 0.066 0.000 2.130 52 E HA -0.236 4.114 4.350 0.000 0.000 0.196 52 E C 1.302 177.912 176.600 0.017 0.000 0.998 52 E CA 2.271 58.691 56.400 0.034 0.000 0.806 52 E CB -0.287 29.430 29.700 0.029 0.000 0.738 52 E HN 0.787 nan 8.360 nan 0.000 0.459 53 N N -0.770 117.947 118.700 0.028 0.000 2.515 53 N HA 0.047 4.787 4.740 0.000 0.000 0.191 53 N C 1.106 176.619 175.510 0.005 0.000 1.182 53 N CA 0.964 54.022 53.050 0.014 0.000 0.879 53 N CB 0.163 38.663 38.487 0.023 0.000 0.984 53 N HN 0.257 nan 8.380 nan 0.000 0.453 54 G N -1.901 106.903 108.800 0.007 0.000 2.175 54 G HA2 -0.202 3.759 3.960 0.000 0.000 0.244 54 G HA3 -0.202 3.759 3.960 0.000 0.000 0.244 54 G C 0.251 175.199 174.900 0.080 0.000 0.982 54 G CA 0.049 45.133 45.100 -0.027 0.000 0.641 54 G HN 0.815 nan 8.290 nan 0.000 0.527 55 A N -0.345 122.546 122.820 0.120 0.000 2.462 55 A HA 0.574 4.894 4.320 0.000 0.000 0.243 55 A C -0.045 177.666 177.584 0.211 0.000 1.076 55 A CA -0.005 52.127 52.037 0.158 0.000 0.773 55 A CB 0.197 19.274 19.000 0.127 0.000 1.010 55 A HN 0.693 nan 8.150 nan 0.000 0.493 56 Y N 2.833 123.202 120.300 0.116 0.000 2.600 56 Y HA 0.180 4.730 4.550 0.000 0.000 0.351 56 Y C 0.924 176.848 175.900 0.040 0.000 1.042 56 Y CA -0.185 57.910 58.100 -0.008 0.000 1.333 56 Y CB 0.625 39.098 38.460 0.022 0.000 1.172 56 Y HN 0.593 nan 8.280 nan 0.000 0.517 57 L N 3.001 124.298 121.223 0.123 0.000 2.093 57 L HA -0.053 4.288 4.340 0.000 0.000 0.208 57 L C 0.034 177.033 176.870 0.215 0.000 1.085 57 L CA 1.021 55.999 54.840 0.229 0.000 0.755 57 L CB -0.437 41.773 42.059 0.252 0.000 0.904 57 L HN 0.454 nan 8.230 nan 0.000 0.435 58 L N -1.553 119.664 121.223 -0.010 0.000 2.516 58 L HA 0.377 4.718 4.340 0.000 0.000 0.267 58 L C -1.361 175.489 176.870 -0.033 0.000 0.957 58 L CA -0.558 54.200 54.840 -0.136 0.000 0.860 58 L CB 1.334 43.110 42.059 -0.473 0.000 1.265 58 L HN 0.130 nan 8.230 nan 0.000 0.403 59 H N 5.315 124.336 119.070 -0.083 0.000 2.638 59 H HA 0.663 5.219 4.556 0.000 0.000 0.317 59 H C -1.331 173.824 175.328 -0.289 0.000 1.006 59 H CA -0.478 55.523 56.048 -0.078 0.000 1.222 59 H CB 0.886 30.631 29.762 -0.028 0.000 1.419 59 H HN 0.580 nan 8.280 nan 0.000 0.489 60 I N 4.800 125.010 120.570 -0.599 0.000 2.354 60 I HA 0.494 4.664 4.170 0.000 0.000 0.286 60 I C -0.340 175.189 176.117 -0.981 0.000 1.007 60 I CA -0.772 60.003 61.300 -0.876 0.000 1.167 60 I CB 1.403 39.041 38.000 -0.603 0.000 1.320 60 I HN 0.697 nan 8.210 nan 0.000 0.458 61 A N 7.114 129.254 122.820 -1.133 0.000 2.304 61 A HA 0.746 5.066 4.320 0.000 0.000 0.314 61 A C -0.968 176.181 177.584 -0.724 0.000 1.187 61 A CA -0.349 51.209 52.037 -0.800 0.000 0.810 61 A CB 0.333 18.907 19.000 -0.711 0.000 1.183 61 A HN 0.527 nan 8.150 nan 0.000 0.487 62 F N 1.903 121.658 119.950 -0.325 0.000 2.411 62 F HA 0.498 5.025 4.527 0.000 0.000 0.355 62 F C 0.983 176.662 175.800 -0.202 0.000 1.117 62 F CA 0.033 57.886 58.000 -0.245 0.000 1.139 62 F CB 1.407 40.258 39.000 -0.249 0.000 1.120 62 F HN 0.483 nan 8.300 nan 0.000 0.493 63 R N 4.792 125.276 120.500 -0.028 0.000 2.371 63 R HA 0.361 4.701 4.340 0.000 0.000 0.312 63 R C 0.464 176.752 176.300 -0.021 0.000 0.980 63 R CA -0.478 55.595 56.100 -0.046 0.000 0.867 63 R CB 1.411 31.660 30.300 -0.086 0.000 1.163 63 R HN 0.763 nan 8.270 nan 0.000 0.492 64 L N 1.448 122.657 121.223 -0.024 0.000 2.027 64 L HA -0.205 4.135 4.340 0.000 0.000 0.206 64 L C 2.156 179.014 176.870 -0.020 0.000 1.074 64 L CA 1.653 56.480 54.840 -0.022 0.000 0.745 64 L CB -0.166 41.868 42.059 -0.043 0.000 0.898 64 L HN 0.620 nan 8.230 nan 0.000 0.433 65 Q N -0.285 119.499 119.800 -0.026 0.000 2.167 65 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 65 Q C 1.846 177.833 176.000 -0.022 0.000 0.970 65 Q CA 1.172 56.961 55.803 -0.023 0.000 0.855 65 Q CB 0.059 28.782 28.738 -0.025 0.000 0.911 65 Q HN 0.521 nan 8.270 nan 0.000 0.438 66 E N 0.429 120.612 120.200 -0.029 0.000 2.481 66 E HA -0.045 4.305 4.350 0.000 0.000 0.195 66 E C -0.159 176.427 176.600 -0.023 0.000 1.047 66 E CA -0.301 56.081 56.400 -0.031 0.000 0.867 66 E CB 0.206 29.878 29.700 -0.047 0.000 0.858 66 E HN 0.194 nan 8.360 nan 0.000 0.513 67 N N 0.951 119.641 118.700 -0.015 0.000 2.667 67 N HA -0.176 4.564 4.740 0.000 0.000 0.263 67 N C -1.547 173.963 175.510 0.001 0.000 1.038 67 N CA 0.633 53.684 53.050 0.002 0.000 0.749 67 N CB -0.910 37.581 38.487 0.007 0.000 0.892 67 N HN 0.104 nan 8.380 nan 0.000 0.546 68 V N 1.184 121.088 119.914 -0.017 0.000 3.167 68 V HA 0.581 4.701 4.120 0.000 0.000 0.293 68 V C -0.970 175.061 176.094 -0.105 0.000 1.379 68 V CA -0.921 61.356 62.300 -0.037 0.000 1.019 68 V CB 2.201 33.994 31.823 -0.051 0.000 1.115 68 V HN 0.140 nan 8.190 nan 0.000 0.442 69 I N 5.914 126.393 120.570 -0.152 0.000 2.362 69 I HA 0.492 4.662 4.170 0.000 0.000 0.289 69 I C -0.640 175.175 176.117 -0.502 0.000 0.994 69 I CA -0.625 60.414 61.300 -0.434 0.000 1.158 69 I CB 1.635 39.358 38.000 -0.462 0.000 1.315 69 I HN 0.348 nan 8.210 nan 0.000 0.451 70 I N 6.097 126.258 120.570 -0.683 0.000 2.498 70 I HA 0.424 4.594 4.170 0.000 0.000 0.301 70 I C -0.522 175.071 176.117 -0.872 0.000 0.984 70 I CA -0.554 60.426 61.300 -0.533 0.000 1.204 70 I CB 1.250 39.008 38.000 -0.404 0.000 1.362 70 I HN 0.311 nan 8.210 nan 0.000 0.471 71 F N 4.404 124.229 119.950 -0.207 0.000 2.539 71 F HA 0.519 5.046 4.527 0.000 0.000 0.318 71 F C 0.295 176.089 175.800 -0.009 0.000 1.135 71 F CA -0.538 57.334 58.000 -0.212 0.000 0.915 71 F CB 1.577 40.480 39.000 -0.161 0.000 1.176 71 F HN 0.401 nan 8.300 nan 0.000 0.440 72 N N 0.248 119.021 118.700 0.122 0.000 3.106 72 N HA 0.623 5.363 4.740 0.000 0.000 0.253 72 N C -1.667 174.089 175.510 0.410 0.000 1.506 72 N CA -0.524 52.727 53.050 0.335 0.000 0.876 72 N CB 2.383 41.007 38.487 0.228 0.000 1.452 72 N HN 0.472 nan 8.380 nan 0.000 0.542 73 S N -0.610 115.394 115.700 0.507 0.000 2.607 73 S HA 0.824 5.294 4.470 0.000 0.000 0.273 73 S C -1.373 173.410 174.600 0.304 0.000 1.148 73 S CA -0.823 57.634 58.200 0.428 0.000 0.833 73 S CB 2.545 65.987 63.200 0.404 0.000 1.130 73 S HN 0.716 nan 8.310 nan 0.000 0.470 74 R N 0.395 120.980 120.500 0.142 0.000 2.644 74 R HA 0.380 4.720 4.340 0.000 0.000 0.257 74 R C -1.665 174.641 176.300 0.011 0.000 1.082 74 R CA -0.924 55.135 56.100 -0.069 0.000 0.927 74 R CB 0.629 30.578 30.300 -0.585 0.000 1.258 74 R HN 0.439 nan 8.270 nan 0.000 0.459 75 Q N 1.480 121.273 119.800 -0.012 0.000 2.382 75 Q HA 0.296 4.636 4.340 0.000 0.000 0.229 75 Q C -2.157 173.842 176.000 -0.001 0.000 1.006 75 Q CA -1.786 54.028 55.803 0.018 0.000 0.916 75 Q CB 0.503 29.247 28.738 0.009 0.000 1.235 75 Q HN 0.452 nan 8.270 nan 0.000 0.512 76 P HA -0.070 nan 4.420 nan 0.000 0.263 76 P C -0.617 176.668 177.300 -0.024 0.000 1.195 76 P CA 0.543 63.645 63.100 0.004 0.000 0.762 76 P CB 0.312 32.014 31.700 0.005 0.000 0.799 77 D N 0.003 120.379 120.400 -0.040 0.000 3.077 77 D HA -0.148 4.492 4.640 0.000 0.000 0.217 77 D C 0.753 177.005 176.300 -0.080 0.000 1.162 77 D CA 1.556 55.523 54.000 -0.054 0.000 0.943 77 D CB -1.528 39.251 40.800 -0.034 0.000 1.122 77 D HN 0.579 nan 8.370 nan 0.000 0.413 78 G N 0.531 109.266 108.800 -0.108 0.000 2.511 78 G HA2 0.609 4.569 3.960 0.000 0.000 0.316 78 G HA3 0.609 4.569 3.960 0.000 0.000 0.316 78 G C -2.389 172.376 174.900 -0.225 0.000 1.210 78 G CA -0.850 44.176 45.100 -0.124 0.000 0.969 78 G HN -0.046 nan 8.290 nan 0.000 0.492 79 P HA 0.184 nan 4.420 nan 0.000 0.279 79 P C -0.780 176.399 177.300 -0.202 0.000 1.252 79 P CA -0.658 62.333 63.100 -0.182 0.000 0.811 79 P CB 1.106 32.779 31.700 -0.045 0.000 1.035 80 W N 1.079 122.364 121.300 -0.026 0.000 2.193 80 W HA 0.040 4.700 4.660 0.000 0.000 0.338 80 W C 0.823 177.349 176.519 0.012 0.000 1.310 80 W CA -0.470 56.858 57.345 -0.028 0.000 1.243 80 W CB -0.170 29.261 29.460 -0.049 0.000 1.165 80 W HN 0.219 nan 8.180 nan 0.000 0.566 81 L N 2.142 123.546 121.223 0.302 0.000 2.928 81 L HA 0.284 4.624 4.340 0.000 0.000 0.162 81 L C 0.220 177.206 176.870 0.193 0.000 1.540 81 L CA -0.746 54.215 54.840 0.201 0.000 1.836 81 L CB -0.915 41.254 42.059 0.184 0.000 2.626 81 L HN 0.053 nan 8.230 nan 0.000 0.549 82 V N 0.798 120.801 119.914 0.148 0.000 2.439 82 V HA 0.091 4.212 4.120 0.000 0.000 0.271 82 V C 0.351 176.534 176.094 0.148 0.000 1.040 82 V CA -0.466 61.902 62.300 0.114 0.000 1.002 82 V CB 0.137 31.998 31.823 0.062 0.000 1.000 82 V HN 0.590 nan 8.190 nan 0.000 0.477 83 E N 4.834 125.108 120.200 0.123 0.000 2.354 83 E HA 0.244 4.594 4.350 0.000 0.000 0.269 83 E C -0.694 175.985 176.600 0.131 0.000 1.036 83 E CA -0.645 55.831 56.400 0.126 0.000 0.876 83 E CB 0.739 30.465 29.700 0.044 0.000 1.009 83 E HN 0.591 nan 8.360 nan 0.000 0.416 84 Q N 2.877 122.802 119.800 0.209 0.000 2.345 84 Q HA 0.456 4.796 4.340 0.000 0.000 0.268 84 Q C -0.714 175.426 176.000 0.234 0.000 1.054 84 Q CA -0.595 55.329 55.803 0.203 0.000 0.835 84 Q CB 2.057 30.951 28.738 0.260 0.000 1.339 84 Q HN 0.625 nan 8.270 nan 0.000 0.447 85 R N -0.562 120.034 120.500 0.161 0.000 2.771 85 R HA 0.821 5.161 4.340 0.000 0.000 0.274 85 R C -0.970 175.412 176.300 0.137 0.000 0.987 85 R CA -1.017 55.170 56.100 0.146 0.000 0.908 85 R CB 1.203 31.530 30.300 0.045 0.000 1.213 85 R HN 0.229 nan 8.270 nan 0.000 0.468 86 V N 1.748 121.751 119.914 0.148 0.000 2.447 86 V HA 0.213 4.333 4.120 0.000 0.000 0.292 86 V C 0.134 176.266 176.094 0.064 0.000 1.021 86 V CA -0.731 61.638 62.300 0.115 0.000 0.850 86 V CB 1.598 33.534 31.823 0.187 0.000 1.005 86 V HN 0.998 nan 8.190 nan 0.000 0.426 87 S N 3.129 118.855 115.700 0.042 0.000 2.603 87 S HA 0.475 4.945 4.470 0.000 0.000 0.268 87 S C -0.016 174.610 174.600 0.043 0.000 1.317 87 S CA -0.207 58.011 58.200 0.030 0.000 1.012 87 S CB 0.957 64.169 63.200 0.021 0.000 0.926 87 S HN 0.974 nan 8.310 nan 0.000 0.539 88 D N 0.161 120.587 120.400 0.043 0.000 4.161 88 D HA -0.123 4.517 4.640 0.000 0.000 0.246 88 D C 0.531 176.891 176.300 0.100 0.000 1.064 88 D CA 0.445 54.480 54.000 0.060 0.000 1.187 88 D CB -1.033 39.797 40.800 0.051 0.000 0.871 88 D HN 0.357 nan 8.370 nan 0.000 0.413 89 V N 3.334 123.323 119.914 0.125 0.000 2.261 89 V HA -0.240 3.881 4.120 0.000 0.000 0.246 89 V C 2.763 179.045 176.094 0.314 0.000 1.047 89 V CA 2.591 65.032 62.300 0.235 0.000 1.015 89 V CB -0.820 31.132 31.823 0.216 0.000 0.642 89 V HN 0.714 nan 8.190 nan 0.000 0.446 90 A N 0.278 123.219 122.820 0.202 0.000 1.917 90 A HA -0.335 3.985 4.320 0.000 0.000 0.219 90 A C 2.201 179.911 177.584 0.209 0.000 1.182 90 A CA 2.321 54.475 52.037 0.196 0.000 0.633 90 A CB -0.979 18.076 19.000 0.092 0.000 0.819 90 A HN 0.643 nan 8.150 nan 0.000 0.448 91 N N -0.776 118.010 118.700 0.143 0.000 2.223 91 N HA -0.186 4.554 4.740 0.000 0.000 0.185 91 N C 1.471 177.035 175.510 0.090 0.000 1.016 91 N CA 1.380 54.491 53.050 0.101 0.000 0.863 91 N CB -0.108 38.419 38.487 0.067 0.000 0.983 91 N HN 0.479 nan 8.380 nan 0.000 0.429 92 Q N -0.394 119.459 119.800 0.088 0.000 2.224 92 Q HA -0.052 4.288 4.340 0.000 0.000 0.203 92 Q C 1.105 177.009 176.000 -0.160 0.000 0.970 92 Q CA 0.910 56.682 55.803 -0.052 0.000 0.865 92 Q CB -0.393 28.277 28.738 -0.113 0.000 0.922 92 Q HN 0.482 nan 8.270 nan 0.000 0.445 93 F N 0.611 120.608 119.950 0.079 0.000 2.727 93 F HA 0.321 4.848 4.527 0.000 0.000 0.302 93 F C 1.038 176.867 175.800 0.048 0.000 1.097 93 F CA -0.435 57.605 58.000 0.067 0.000 1.330 93 F CB -0.062 38.974 39.000 0.061 0.000 1.084 93 F HN -0.180 nan 8.300 nan 0.000 0.578 94 A N 0.389 123.314 122.820 0.175 0.000 2.565 94 A HA 0.376 4.696 4.320 0.000 0.000 0.237 94 A C 1.519 179.156 177.584 0.089 0.000 1.053 94 A CA 1.075 53.181 52.037 0.115 0.000 0.755 94 A CB -0.664 18.384 19.000 0.079 0.000 0.980 94 A HN 0.891 nan 8.150 nan 0.000 0.506 95 G N 1.026 109.873 108.800 0.078 0.000 2.307 95 G HA2 -0.159 3.801 3.960 0.000 0.000 0.210 95 G HA3 -0.159 3.801 3.960 0.000 0.000 0.210 95 G C 0.046 174.986 174.900 0.067 0.000 1.005 95 G CA 0.087 45.224 45.100 0.062 0.000 0.634 95 G HN 1.011 nan 8.290 nan 0.000 0.496 96 I N 1.797 122.422 120.570 0.091 0.000 2.534 96 I HA 0.436 4.606 4.170 0.000 0.000 0.288 96 I C -1.404 174.769 176.117 0.093 0.000 1.077 96 I CA -0.864 60.489 61.300 0.088 0.000 1.051 96 I CB 2.104 40.163 38.000 0.099 0.000 1.234 96 I HN -0.035 nan 8.210 nan 0.000 0.425 97 D N 3.636 124.073 120.400 0.061 0.000 2.374 97 D HA 0.460 5.100 4.640 0.000 0.000 0.239 97 D C 0.885 177.203 176.300 0.031 0.000 0.991 97 D CA 0.108 54.133 54.000 0.042 0.000 0.960 97 D CB 2.241 43.058 40.800 0.029 0.000 1.284 97 D HN 0.840 nan 8.370 nan 0.000 0.512 98 G N 0.767 109.575 108.800 0.014 0.000 2.220 98 G HA2 -0.292 3.668 3.960 0.000 0.000 0.269 98 G HA3 -0.292 3.668 3.960 0.000 0.000 0.269 98 G C 0.249 175.158 174.900 0.014 0.000 0.977 98 G CA 1.484 46.590 45.100 0.011 0.000 0.634 98 G HN 0.711 nan 8.290 nan 0.000 0.539 99 K N -2.145 118.270 120.400 0.024 0.000 2.672 99 K HA 0.839 5.159 4.320 0.000 0.000 0.295 99 K C -0.793 175.836 176.600 0.049 0.000 1.042 99 K CA -0.588 55.712 56.287 0.022 0.000 0.869 99 K CB 0.976 33.495 32.500 0.033 0.000 1.541 99 K HN 1.634 nan 8.250 nan 0.000 0.396 100 A N 0.728 123.555 122.820 0.010 0.000 2.608 100 A HA 0.714 5.034 4.320 0.000 0.000 0.292 100 A C -1.852 175.683 177.584 -0.082 0.000 1.066 100 A CA -0.823 51.260 52.037 0.077 0.000 0.676 100 A CB 2.031 21.193 19.000 0.271 0.000 1.277 100 A HN 0.753 nan 8.150 nan 0.000 0.413 101 M N 1.578 121.145 119.600 -0.054 0.000 2.386 101 M HA 0.666 5.146 4.480 0.000 0.000 0.293 101 M C -2.125 174.092 176.300 -0.137 0.000 1.120 101 M CA -0.619 54.538 55.300 -0.238 0.000 0.909 101 M CB 2.034 34.478 32.600 -0.259 0.000 1.661 101 M HN 0.530 nan 8.290 nan 0.000 0.452 102 V N 3.431 123.259 119.914 -0.142 0.000 2.443 102 V HA 0.518 4.638 4.120 0.000 0.000 0.293 102 V C -0.518 175.589 176.094 0.021 0.000 1.021 102 V CA -0.468 61.857 62.300 0.041 0.000 0.848 102 V CB 1.989 33.939 31.823 0.213 0.000 0.998 102 V HN 0.917 nan 8.190 nan 0.000 0.424 103 T N 4.383 118.925 114.554 -0.021 0.000 2.823 103 T HA 0.642 4.993 4.350 0.000 0.000 0.279 103 T C -0.461 174.207 174.700 -0.054 0.000 0.998 103 T CA -0.438 61.590 62.100 -0.121 0.000 0.994 103 T CB 1.803 70.528 68.868 -0.240 0.000 0.960 103 T HN 0.330 nan 8.240 nan 0.000 0.448 104 V N 4.076 123.933 119.914 -0.095 0.000 2.407 104 V HA 0.463 4.583 4.120 0.000 0.000 0.291 104 V C -0.928 175.156 176.094 -0.018 0.000 1.018 104 V CA -0.891 61.427 62.300 0.029 0.000 0.842 104 V CB 0.795 32.656 31.823 0.063 0.000 0.996 104 V HN 0.799 nan 8.190 nan 0.000 0.426 105 F N 2.631 122.685 119.950 0.174 0.000 2.410 105 F HA 0.383 4.910 4.527 0.000 0.000 0.349 105 F C 0.621 176.594 175.800 0.289 0.000 1.117 105 F CA -0.425 57.686 58.000 0.185 0.000 1.104 105 F CB 1.120 40.198 39.000 0.130 0.000 1.122 105 F HN 0.423 nan 8.300 nan 0.000 0.483 106 D N 2.562 123.223 120.400 0.436 0.000 2.441 106 D HA 0.017 4.657 4.640 0.000 0.000 0.221 106 D C 0.389 176.836 176.300 0.245 0.000 1.156 106 D CA 0.009 54.226 54.000 0.361 0.000 0.896 106 D CB 0.103 41.094 40.800 0.318 0.000 1.028 106 D HN 0.538 nan 8.370 nan 0.000 0.509 107 H N 2.780 121.903 119.070 0.088 0.000 2.536 107 H HA 0.259 4.815 4.556 0.000 0.000 0.276 107 H C 1.530 176.844 175.328 -0.024 0.000 1.019 107 H CA 0.934 57.004 56.048 0.036 0.000 1.159 107 H CB 0.044 29.818 29.762 0.020 0.000 1.373 107 H HN 0.653 nan 8.280 nan 0.000 0.584 108 G N 0.810 109.555 108.800 -0.092 0.000 4.039 108 G HA2 -0.448 3.512 3.960 0.000 0.000 0.220 108 G HA3 -0.448 3.512 3.960 0.000 0.000 0.220 108 G C 1.344 176.168 174.900 -0.127 0.000 1.391 108 G CA 0.690 45.711 45.100 -0.131 0.000 0.920 108 G HN 0.579 nan 8.290 nan 0.000 0.599 109 D N 1.137 121.486 120.400 -0.085 0.000 2.327 109 D HA 0.217 4.857 4.640 0.000 0.000 0.205 109 D C 1.011 177.279 176.300 -0.052 0.000 0.989 109 D CA 1.149 55.118 54.000 -0.052 0.000 0.873 109 D CB 0.179 40.974 40.800 -0.009 0.000 0.955 109 D HN 0.638 nan 8.370 nan 0.000 0.515 110 K N -1.211 119.180 120.400 -0.016 0.000 2.495 110 K HA 0.411 4.731 4.320 0.000 0.000 0.268 110 K C -1.443 175.162 176.600 0.008 0.000 1.008 110 K CA -0.811 55.478 56.287 0.003 0.000 0.882 110 K CB 1.925 34.461 32.500 0.060 0.000 1.443 110 K HN -0.116 nan 8.250 nan 0.000 0.447 111 Y N 1.341 121.784 120.300 0.239 0.000 2.334 111 Y HA 0.176 4.726 4.550 0.000 0.000 0.336 111 Y C -0.090 175.913 175.900 0.171 0.000 0.960 111 Y CA -0.675 57.559 58.100 0.222 0.000 1.164 111 Y CB 2.049 40.635 38.460 0.210 0.000 1.155 111 Y HN 0.407 nan 8.280 nan 0.000 0.478 112 Q N 3.841 123.849 119.800 0.347 0.000 2.322 112 Q HA 0.440 4.780 4.340 0.000 0.000 0.256 112 Q C -1.527 174.643 176.000 0.283 0.000 0.960 112 Q CA -0.553 55.387 55.803 0.229 0.000 0.934 112 Q CB 0.926 29.752 28.738 0.146 0.000 1.200 112 Q HN 0.523 nan 8.270 nan 0.000 0.435 113 V N 5.060 125.060 119.914 0.144 0.000 2.370 113 V HA 0.366 4.486 4.120 0.000 0.000 0.279 113 V C -0.350 175.813 176.094 0.115 0.000 1.029 113 V CA -0.631 61.749 62.300 0.134 0.000 0.870 113 V CB 1.535 33.417 31.823 0.098 0.000 0.984 113 V HN 0.576 nan 8.190 nan 0.000 0.451 114 V N 6.461 126.457 119.914 0.137 0.000 2.444 114 V HA 0.487 4.607 4.120 0.000 0.000 0.294 114 V C -0.166 175.952 176.094 0.039 0.000 1.022 114 V CA -0.451 61.907 62.300 0.097 0.000 0.850 114 V CB 1.904 33.828 31.823 0.168 0.000 0.992 114 V HN 0.680 nan 8.190 nan 0.000 0.426 115 I N 5.928 126.487 120.570 -0.019 0.000 2.297 115 I HA 0.386 4.556 4.170 0.000 0.000 0.291 115 I C 0.736 176.797 176.117 -0.093 0.000 1.033 115 I CA 0.028 61.260 61.300 -0.113 0.000 1.253 115 I CB 0.598 38.403 38.000 -0.325 0.000 1.396 115 I HN 0.791 nan 8.210 nan 0.000 0.476 116 N N 4.951 123.620 118.700 -0.052 0.000 2.065 116 N HA -0.297 4.443 4.740 0.000 0.000 0.169 116 N C 0.731 176.242 175.510 0.002 0.000 0.608 116 N CA 1.978 55.020 53.050 -0.013 0.000 1.363 116 N CB -0.417 38.078 38.487 0.013 0.000 1.390 116 N HN 0.652 nan 8.380 nan 0.000 0.417 117 E N 1.330 121.536 120.200 0.009 0.000 2.489 117 E HA 0.126 4.476 4.350 0.000 0.000 0.204 117 E C 0.202 176.811 176.600 0.015 0.000 1.006 117 E CA -0.053 56.359 56.400 0.021 0.000 0.936 117 E CB 0.668 30.381 29.700 0.022 0.000 1.002 117 E HN 0.223 nan 8.360 nan 0.000 0.488 118 K N 1.949 122.348 120.400 -0.001 0.000 2.234 118 K HA 0.174 4.494 4.320 0.000 0.000 0.277 118 K C -0.756 175.842 176.600 -0.004 0.000 1.038 118 K CA -0.136 56.146 56.287 -0.009 0.000 0.888 118 K CB 1.077 33.563 32.500 -0.023 0.000 1.091 118 K HN -0.217 nan 8.250 nan 0.000 0.467 119 T N 3.416 117.969 114.554 -0.002 0.000 2.799 119 T HA 0.047 4.397 4.350 0.000 0.000 0.296 119 T C 1.137 175.823 174.700 -0.023 0.000 0.947 119 T CA -0.411 61.688 62.100 -0.001 0.000 1.141 119 T CB 1.030 69.885 68.868 -0.022 0.000 0.891 119 T HN 0.397 nan 8.240 nan 0.000 0.533 120 V N 4.473 124.371 119.914 -0.027 0.000 3.307 120 V HA 0.407 4.527 4.120 0.000 0.000 0.253 120 V C 0.620 176.641 176.094 -0.121 0.000 1.149 120 V CA 0.527 62.802 62.300 -0.042 0.000 1.112 120 V CB -0.136 31.698 31.823 0.018 0.000 0.777 120 V HN 0.788 nan 8.190 nan 0.000 0.464 121 I N -0.613 119.853 120.570 -0.173 0.000 2.800 121 I HA 0.290 4.460 4.170 0.000 0.000 0.294 121 I C -1.700 174.330 176.117 -0.145 0.000 1.538 121 I CA -0.504 60.652 61.300 -0.241 0.000 1.010 121 I CB 2.099 39.754 38.000 -0.576 0.000 1.381 121 I HN -0.109 nan 8.210 nan 0.000 0.462 122 Q N 6.009 125.752 119.800 -0.095 0.000 2.509 122 Q HA 0.201 4.541 4.340 0.000 0.000 0.236 122 Q C -1.428 174.571 176.000 -0.002 0.000 1.073 122 Q CA -0.372 55.408 55.803 -0.038 0.000 0.867 122 Q CB 1.085 29.783 28.738 -0.067 0.000 1.181 122 Q HN 0.527 nan 8.270 nan 0.000 0.526 123 Y N 2.213 122.467 120.300 -0.077 0.000 2.539 123 Y HA 0.068 4.618 4.550 0.000 0.000 0.352 123 Y C -0.011 175.908 175.900 0.032 0.000 1.004 123 Y CA 0.021 58.101 58.100 -0.033 0.000 1.278 123 Y CB 0.630 39.093 38.460 0.004 0.000 1.136 123 Y HN 0.251 nan 8.280 nan 0.000 0.528 124 T N 7.436 121.813 114.554 -0.295 0.000 2.853 124 T HA 0.067 4.417 4.350 0.000 0.000 0.298 124 T C 0.020 174.508 174.700 -0.354 0.000 0.978 124 T CA -0.319 61.641 62.100 -0.234 0.000 1.152 124 T CB 0.027 68.777 68.868 -0.197 0.000 0.914 124 T HN 0.535 nan 8.240 nan 0.000 0.539 125 K N 3.165 123.503 120.400 -0.102 0.000 2.485 125 K HA 0.023 4.343 4.320 0.000 0.000 0.277 125 K C 1.232 177.834 176.600 0.003 0.000 0.990 125 K CA 0.130 56.441 56.287 0.041 0.000 0.994 125 K CB 0.544 33.041 32.500 -0.004 0.000 0.906 125 K HN 0.670 nan 8.250 nan 0.000 0.488 126 Q N 1.118 120.995 119.800 0.128 0.000 2.378 126 Q HA 0.216 4.556 4.340 0.000 0.000 0.229 126 Q C 0.035 176.109 176.000 0.124 0.000 0.882 126 Q CA 0.437 56.299 55.803 0.099 0.000 0.936 126 Q CB 0.712 29.539 28.738 0.149 0.000 1.092 126 Q HN 0.509 nan 8.270 nan 0.000 0.535 127 I N 1.262 121.938 120.570 0.177 0.000 2.571 127 I HA 0.200 4.370 4.170 0.000 0.000 0.289 127 I C -0.391 175.816 176.117 0.151 0.000 1.115 127 I CA -0.672 60.719 61.300 0.151 0.000 1.045 127 I CB 2.161 40.266 38.000 0.176 0.000 1.238 127 I HN -0.031 nan 8.210 nan 0.000 0.424 128 S N 3.942 119.698 115.700 0.093 0.000 2.745 128 S HA 1.019 5.489 4.470 0.000 0.000 0.292 128 S C 0.014 174.665 174.600 0.085 0.000 1.133 128 S CA -0.253 57.988 58.200 0.068 0.000 0.998 128 S CB 2.270 65.482 63.200 0.020 0.000 1.087 128 S HN 1.234 nan 8.310 nan 0.000 0.551 129 G N -0.583 108.262 108.800 0.076 0.000 2.353 129 G HA2 0.187 4.147 3.960 0.000 0.000 0.424 129 G HA3 0.187 4.147 3.960 0.000 0.000 0.424 129 G C -1.430 173.534 174.900 0.106 0.000 1.320 129 G CA -0.946 44.203 45.100 0.082 0.000 0.995 129 G HN 0.858 nan 8.290 nan 0.000 0.580 130 L N 0.391 121.669 121.223 0.092 0.000 2.397 130 L HA 0.478 4.818 4.340 0.000 0.000 0.271 130 L C 0.837 177.776 176.870 0.116 0.000 1.148 130 L CA -0.399 54.501 54.840 0.099 0.000 0.825 130 L CB 1.025 43.128 42.059 0.072 0.000 1.117 130 L HN 0.545 nan 8.230 nan 0.000 0.456 131 T N 0.624 115.252 114.554 0.124 0.000 2.728 131 T HA 0.186 4.536 4.350 0.000 0.000 0.296 131 T C 0.848 175.593 174.700 0.075 0.000 0.940 131 T CA -0.376 61.791 62.100 0.111 0.000 1.013 131 T CB 1.038 69.970 68.868 0.107 0.000 0.912 131 T HN 0.826 nan 8.240 nan 0.000 0.484 132 S N 1.500 117.244 115.700 0.073 0.000 2.578 132 S HA 0.354 4.824 4.470 0.000 0.000 0.228 132 S C 0.663 175.276 174.600 0.021 0.000 1.022 132 S CA -0.503 57.722 58.200 0.041 0.000 0.967 132 S CB 0.462 63.686 63.200 0.040 0.000 0.914 132 S HN 0.477 nan 8.310 nan 0.000 0.515 133 S N 0.186 115.928 115.700 0.071 0.000 2.564 133 S HA 0.797 5.267 4.470 0.000 0.000 0.274 133 S C -1.961 172.762 174.600 0.204 0.000 1.124 133 S CA -0.542 57.707 58.200 0.083 0.000 0.869 133 S CB 1.379 64.616 63.200 0.061 0.000 1.105 133 S HN 0.210 nan 8.310 nan 0.000 0.472 134 L N 2.665 123.986 121.223 0.163 0.000 2.371 134 L HA 0.855 5.195 4.340 0.000 0.000 0.262 134 L C -0.452 176.619 176.870 0.336 0.000 1.006 134 L CA -0.043 54.950 54.840 0.255 0.000 0.818 134 L CB 2.096 44.229 42.059 0.123 0.000 1.354 134 L HN 0.887 nan 8.230 nan 0.000 0.415 135 S N 1.048 117.000 115.700 0.420 0.000 2.556 135 S HA 0.694 5.164 4.470 0.000 0.000 0.271 135 S C -1.811 173.005 174.600 0.361 0.000 1.135 135 S CA -0.620 57.810 58.200 0.384 0.000 0.858 135 S CB 1.784 65.257 63.200 0.455 0.000 1.114 135 S HN 0.505 nan 8.310 nan 0.000 0.468 136 Y N 2.196 122.602 120.300 0.177 0.000 2.349 136 Y HA 0.634 5.184 4.550 0.000 0.000 0.324 136 Y C -1.249 174.728 175.900 0.128 0.000 1.005 136 Y CA -1.311 56.864 58.100 0.125 0.000 1.240 136 Y CB 0.961 39.511 38.460 0.150 0.000 1.117 136 Y HN 0.932 nan 8.280 nan 0.000 0.463 137 N N 4.133 122.834 118.700 0.001 0.000 2.408 137 N HA 0.853 5.593 4.740 0.000 0.000 0.280 137 N C -1.372 174.015 175.510 -0.205 0.000 1.002 137 N CA 0.146 53.130 53.050 -0.111 0.000 0.907 137 N CB 1.272 39.811 38.487 0.086 0.000 1.161 137 N HN 0.896 nan 8.380 nan 0.000 0.488 138 A N 0.922 123.572 122.820 -0.282 0.000 2.441 138 A HA 0.439 4.759 4.320 0.000 0.000 0.295 138 A C -0.918 176.566 177.584 -0.167 0.000 0.992 138 A CA -0.853 51.066 52.037 -0.197 0.000 0.603 138 A CB 0.067 18.951 19.000 -0.193 0.000 1.385 138 A HN 0.527 nan 8.150 nan 0.000 0.470 139 T N -1.552 112.947 114.554 -0.092 0.000 2.929 139 T HA 0.615 4.965 4.350 0.000 0.000 0.284 139 T C 0.162 174.838 174.700 -0.040 0.000 1.014 139 T CA -0.195 61.869 62.100 -0.061 0.000 1.051 139 T CB 1.385 70.230 68.868 -0.037 0.000 1.028 139 T HN 0.552 nan 8.240 nan 0.000 0.485 140 E N 0.513 120.700 120.200 -0.022 0.000 2.357 140 E HA 0.019 4.369 4.350 0.000 0.000 0.194 140 E C 0.643 177.245 176.600 0.004 0.000 1.177 140 E CA 0.224 56.627 56.400 0.005 0.000 0.998 140 E CB 0.039 29.747 29.700 0.012 0.000 1.106 140 E HN 0.746 nan 8.360 nan 0.000 0.470 141 E N -1.216 118.980 120.200 -0.007 0.000 2.489 141 E HA -0.017 4.333 4.350 0.000 0.000 0.208 141 E C 1.223 177.812 176.600 -0.019 0.000 0.814 141 E CA 0.581 56.975 56.400 -0.010 0.000 1.348 141 E CB 0.840 30.533 29.700 -0.012 0.000 1.334 141 E HN 0.149 nan 8.360 nan 0.000 0.672 142 T N -1.477 113.061 114.554 -0.026 0.000 3.084 142 T HA 0.204 4.554 4.350 0.000 0.000 0.270 142 T C 0.588 175.255 174.700 -0.055 0.000 1.008 142 T CA -0.349 61.728 62.100 -0.039 0.000 0.900 142 T CB 0.690 69.535 68.868 -0.038 0.000 1.084 142 T HN -0.083 nan 8.240 nan 0.000 0.538 143 S N 1.454 117.131 115.700 -0.038 0.000 2.576 143 S HA 0.393 4.863 4.470 0.000 0.000 0.276 143 S C 1.365 175.898 174.600 -0.112 0.000 1.339 143 S CA -0.785 57.389 58.200 -0.044 0.000 1.039 143 S CB 0.124 63.369 63.200 0.074 0.000 0.902 143 S HN 0.529 nan 8.310 nan 0.000 0.516 144 I N 0.548 120.945 120.570 -0.289 0.000 3.578 144 I HA 0.362 4.532 4.170 0.000 0.000 0.295 144 I C -0.590 175.345 176.117 -0.303 0.000 1.280 144 I CA -0.036 61.018 61.300 -0.411 0.000 1.347 144 I CB -0.042 37.530 38.000 -0.713 0.000 1.051 144 I HN 0.240 nan 8.210 nan 0.000 0.460 145 F N 1.548 121.415 119.950 -0.138 0.000 2.572 145 F HA 0.524 5.051 4.527 0.000 0.000 0.342 145 F C 1.031 176.821 175.800 -0.016 0.000 1.064 145 F CA -2.074 55.842 58.000 -0.140 0.000 1.008 145 F CB 1.060 39.905 39.000 -0.258 0.000 1.303 145 F HN -0.067 nan 8.300 nan 0.000 0.492 146 S N -1.022 114.785 115.700 0.179 0.000 2.584 146 S HA 0.075 4.545 4.470 0.000 0.000 0.270 146 S C 0.946 175.683 174.600 0.227 0.000 1.346 146 S CA -0.156 58.122 58.200 0.129 0.000 1.018 146 S CB 0.590 63.821 63.200 0.052 0.000 0.899 146 S HN 0.608 nan 8.310 nan 0.000 0.542 147 T N 0.631 115.296 114.554 0.186 0.000 2.737 147 T HA -0.053 4.297 4.350 0.000 0.000 0.269 147 T C 0.593 175.479 174.700 0.309 0.000 1.040 147 T CA 1.277 63.506 62.100 0.215 0.000 1.142 147 T CB -0.270 68.669 68.868 0.118 0.000 0.861 147 T HN 0.516 nan 8.240 nan 0.000 0.456 148 V N 1.540 121.584 119.914 0.218 0.000 2.540 148 V HA 0.481 4.601 4.120 0.000 0.000 0.302 148 V C -0.441 175.707 176.094 0.090 0.000 1.035 148 V CA -0.850 61.572 62.300 0.203 0.000 0.873 148 V CB 2.152 34.050 31.823 0.125 0.000 0.992 148 V HN -0.031 nan 8.190 nan 0.000 0.428 149 V N 3.953 123.893 119.914 0.043 0.000 2.459 149 V HA 0.405 4.525 4.120 0.000 0.000 0.295 149 V C 0.049 176.188 176.094 0.076 0.000 1.029 149 V CA -0.591 61.647 62.300 -0.103 0.000 0.874 149 V CB 1.818 33.358 31.823 -0.472 0.000 0.985 149 V HN 0.945 nan 8.190 nan 0.000 0.438 150 E N 3.338 123.598 120.200 0.100 0.000 2.200 150 E HA 0.632 4.982 4.350 0.000 0.000 0.283 150 E C -0.449 176.281 176.600 0.217 0.000 1.015 150 E CA -0.489 55.990 56.400 0.131 0.000 0.819 150 E CB 1.342 31.064 29.700 0.037 0.000 1.081 150 E HN 0.829 nan 8.360 nan 0.000 0.397 151 A N 4.047 126.962 122.820 0.158 0.000 2.304 151 A HA 0.541 4.861 4.320 0.000 0.000 0.323 151 A C -0.979 176.654 177.584 0.081 0.000 1.195 151 A CA -0.632 51.412 52.037 0.012 0.000 0.826 151 A CB 1.292 20.225 19.000 -0.111 0.000 1.184 151 A HN 0.421 nan 8.150 nan 0.000 0.496 152 V N 2.314 122.242 119.914 0.023 0.000 2.540 152 V HA 0.665 4.785 4.120 0.000 0.000 0.302 152 V C 0.219 176.198 176.094 -0.191 0.000 1.035 152 V CA -0.267 61.989 62.300 -0.073 0.000 0.873 152 V CB 1.959 33.756 31.823 -0.044 0.000 0.992 152 V HN 1.079 nan 8.190 nan 0.000 0.428 153 T N 1.121 115.531 114.554 -0.241 0.000 2.856 153 T HA 0.734 5.085 4.350 0.000 0.000 0.283 153 T C -1.171 173.299 174.700 -0.384 0.000 1.008 153 T CA -0.578 61.409 62.100 -0.188 0.000 0.997 153 T CB 1.270 70.137 68.868 -0.003 0.000 0.992 153 T HN 0.367 nan 8.240 nan 0.000 0.454 154 Y N 1.908 122.218 120.300 0.016 0.000 2.388 154 Y HA 0.526 5.076 4.550 0.000 0.000 0.328 154 Y C 1.010 176.931 175.900 0.036 0.000 0.963 154 Y CA -0.776 57.338 58.100 0.024 0.000 1.240 154 Y CB 1.543 40.014 38.460 0.019 0.000 1.118 154 Y HN 1.006 nan 8.280 nan 0.000 0.484 155 T N -1.762 112.868 114.554 0.127 0.000 2.926 155 T HA 0.651 5.001 4.350 0.000 0.000 0.289 155 T C 0.859 175.613 174.700 0.089 0.000 1.054 155 T CA -0.519 61.642 62.100 0.101 0.000 1.015 155 T CB 1.699 70.610 68.868 0.071 0.000 1.167 155 T HN 1.046 nan 8.240 nan 0.000 0.526 156 G N 0.153 108.999 108.800 0.076 0.000 2.153 156 G HA2 -0.230 3.730 3.960 0.000 0.000 0.252 156 G HA3 -0.230 3.730 3.960 0.000 0.000 0.252 156 G C 0.680 175.620 174.900 0.066 0.000 0.994 156 G CA 0.439 45.576 45.100 0.062 0.000 0.698 156 G HN 0.802 nan 8.290 nan 0.000 0.521 157 L N -0.659 120.613 121.223 0.082 0.000 2.056 157 L HA 0.057 4.397 4.340 0.000 0.000 0.207 157 L C 3.232 180.139 176.870 0.062 0.000 1.078 157 L CA 1.769 56.657 54.840 0.080 0.000 0.749 157 L CB -0.938 41.183 42.059 0.104 0.000 0.901 157 L HN 0.383 nan 8.230 nan 0.000 0.433 158 A N 0.920 123.774 122.820 0.057 0.000 1.858 158 A HA -0.053 4.267 4.320 0.000 0.000 0.216 158 A C 1.271 178.872 177.584 0.030 0.000 1.190 158 A CA 1.077 53.137 52.037 0.039 0.000 0.617 158 A CB -0.805 18.213 19.000 0.030 0.000 0.827 158 A HN 0.304 nan 8.150 nan 0.000 0.443 159 L N 0.000 121.241 121.223 0.030 0.000 2.949 159 L HA 0.000 4.340 4.340 0.000 0.000 0.249 159 L CA 0.000 54.855 54.840 0.024 0.000 0.813 159 L CB 0.000 42.073 42.059 0.023 0.000 0.961 159 L HN 0.000 nan 8.230 nan 0.000 0.502