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 2zgn_1_B DATA FIRST_RESID 1 DATA SEQUENCE QGVNIYNISA GTSVDLAAPV TTGDIVTFFS SALNLNAGAG NPNNTTLNLF DATA SEQUENCE AENGAYLLHI AFRLQENVII FNSRQPDGPW LVEQRVSDVA NQFAGIDGKA DATA SEQUENCE MVTVFDHGDK YQVVINEKTV IQYTKQISGL TSSLSYNATE ETSIFSTVVE DATA SEQUENCE AVTYTGLA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.024 176.000 0.040 0.000 1.003 1 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 1 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 2 G N 0.813 109.638 108.800 0.041 0.000 2.561 2 G HA2 0.604 4.596 3.960 0.053 0.000 0.310 2 G HA3 0.604 4.596 3.960 0.053 0.000 0.310 2 G C -1.597 173.293 174.900 -0.016 0.000 1.292 2 G CA -0.226 44.886 45.100 0.021 0.000 0.811 2 G HN 0.397 nan 8.290 nan 0.000 0.482 3 V N 0.927 120.796 119.914 -0.076 0.000 2.667 3 V HA 0.650 4.801 4.120 0.053 0.000 0.308 3 V C -0.575 175.408 176.094 -0.186 0.000 1.048 3 V CA -0.986 61.191 62.300 -0.205 0.000 0.928 3 V CB 1.828 33.514 31.823 -0.229 0.000 1.004 3 V HN 0.652 nan 8.190 nan 0.000 0.444 4 N N 2.608 121.170 118.700 -0.230 0.000 2.287 4 N HA 0.606 5.378 4.740 0.053 0.000 0.289 4 N C -1.518 173.788 175.510 -0.340 0.000 1.066 4 N CA -0.384 52.506 53.050 -0.266 0.000 0.841 4 N CB 2.847 41.255 38.487 -0.133 0.000 1.599 4 N HN 0.519 nan 8.380 nan 0.000 0.476 5 I N 2.446 122.716 120.570 -0.501 0.000 2.406 5 I HA 0.375 4.577 4.170 0.053 0.000 0.290 5 I C -1.200 174.608 176.117 -0.516 0.000 0.999 5 I CA -0.674 60.410 61.300 -0.359 0.000 1.124 5 I CB 0.955 38.822 38.000 -0.221 0.000 1.289 5 I HN 0.341 nan 8.210 nan 0.000 0.441 6 Y N 4.160 124.432 120.300 -0.048 0.000 2.350 6 Y HA 0.397 4.980 4.550 0.054 0.000 0.338 6 Y C 0.004 175.911 175.900 0.012 0.000 0.961 6 Y CA -1.100 56.990 58.100 -0.016 0.000 1.100 6 Y CB 1.224 39.677 38.460 -0.013 0.000 1.179 6 Y HN 0.423 nan 8.280 nan 0.000 0.454 7 N N 4.542 123.333 118.700 0.151 0.000 2.500 7 N HA 0.349 5.121 4.740 0.053 0.000 0.236 7 N C -0.865 174.741 175.510 0.159 0.000 1.022 7 N CA -0.108 53.015 53.050 0.122 0.000 0.935 7 N CB 0.826 39.356 38.487 0.071 0.000 1.147 7 N HN 0.608 nan 8.380 nan 0.000 0.512 8 I N 1.024 121.710 120.570 0.194 0.000 2.331 8 I HA 0.178 4.380 4.170 0.053 0.000 0.292 8 I C 0.543 176.836 176.117 0.293 0.000 0.998 8 I CA -0.404 61.041 61.300 0.243 0.000 1.267 8 I CB 1.044 39.232 38.000 0.312 0.000 1.386 8 I HN 0.124 nan 8.210 nan 0.000 0.476 9 S N 4.364 120.207 115.700 0.239 0.000 2.554 9 S HA 0.491 4.993 4.470 0.053 0.000 0.278 9 S C 0.361 175.076 174.600 0.192 0.000 1.242 9 S CA -0.758 57.572 58.200 0.217 0.000 1.051 9 S CB 1.549 64.820 63.200 0.119 0.000 0.986 9 S HN 0.745 nan 8.310 nan 0.000 0.502 10 A N 1.681 124.559 122.820 0.097 0.000 2.566 10 A HA 0.448 4.800 4.320 0.053 0.000 0.245 10 A C 1.472 178.937 177.584 -0.198 0.000 1.056 10 A CA 0.462 52.274 52.037 -0.375 0.000 0.757 10 A CB -1.133 17.670 19.000 -0.328 0.000 0.979 10 A HN 1.844 nan 8.150 nan 0.000 0.508 11 G N 1.718 110.382 108.800 -0.227 0.000 2.157 11 G HA2 -0.088 3.904 3.960 0.053 0.000 0.248 11 G HA3 -0.088 3.904 3.960 0.053 0.000 0.248 11 G C 0.427 175.321 174.900 -0.010 0.000 0.979 11 G CA 1.063 46.112 45.100 -0.084 0.000 0.650 11 G HN 2.312 nan 8.290 nan 0.000 0.529 12 T N -2.047 112.523 114.554 0.027 0.000 2.888 12 T HA 0.878 5.260 4.350 0.053 0.000 0.288 12 T C 0.055 174.804 174.700 0.082 0.000 1.063 12 T CA 0.479 62.608 62.100 0.049 0.000 1.010 12 T CB 2.313 71.219 68.868 0.062 0.000 1.214 12 T HN 1.539 nan 8.240 nan 0.000 0.533 13 S N -0.702 115.023 115.700 0.042 0.000 2.704 13 S HA 0.876 5.378 4.470 0.053 0.000 0.296 13 S C -1.174 173.438 174.600 0.018 0.000 1.138 13 S CA -0.830 57.389 58.200 0.031 0.000 0.875 13 S CB 1.646 64.778 63.200 -0.113 0.000 1.151 13 S HN 1.291 nan 8.310 nan 0.000 0.500 14 V N 0.352 120.265 119.914 -0.002 0.000 2.969 14 V HA 0.431 4.583 4.120 0.053 0.000 0.304 14 V C -1.880 174.167 176.094 -0.078 0.000 1.192 14 V CA -0.723 61.569 62.300 -0.014 0.000 0.962 14 V CB 2.151 33.992 31.823 0.029 0.000 1.045 14 V HN 1.069 nan 8.190 nan 0.000 0.428 15 D N 5.092 125.466 120.400 -0.044 0.000 2.225 15 D HA 0.388 5.060 4.640 0.053 0.000 0.248 15 D C -0.346 175.929 176.300 -0.043 0.000 1.096 15 D CA -0.109 53.863 54.000 -0.047 0.000 0.863 15 D CB 1.982 42.775 40.800 -0.013 0.000 1.156 15 D HN 0.385 nan 8.370 nan 0.000 0.450 16 L N 1.765 122.937 121.223 -0.085 0.000 2.367 16 L HA 0.179 4.551 4.340 0.053 0.000 0.275 16 L C 1.492 178.423 176.870 0.101 0.000 1.129 16 L CA -0.385 54.429 54.840 -0.043 0.000 0.839 16 L CB 1.202 43.211 42.059 -0.084 0.000 1.133 16 L HN 0.488 nan 8.230 nan 0.000 0.453 17 A N 3.234 126.184 122.820 0.216 0.000 2.016 17 A HA 0.280 4.632 4.320 0.053 0.000 0.217 17 A C 1.043 178.681 177.584 0.090 0.000 1.162 17 A CA 1.023 53.136 52.037 0.126 0.000 0.662 17 A CB -0.014 19.050 19.000 0.106 0.000 0.812 17 A HN 0.706 nan 8.150 nan 0.000 0.450 18 A N 1.228 124.115 122.820 0.111 0.000 2.310 18 A HA 0.622 4.974 4.320 0.053 0.000 0.304 18 A C -2.748 174.874 177.584 0.063 0.000 1.231 18 A CA -1.784 50.297 52.037 0.073 0.000 0.799 18 A CB 0.577 19.617 19.000 0.066 0.000 1.162 18 A HN 0.197 nan 8.150 nan 0.000 0.486 19 P HA 0.127 nan 4.420 nan 0.000 0.267 19 P C -0.385 176.946 177.300 0.052 0.000 1.200 19 P CA 0.154 63.281 63.100 0.045 0.000 0.772 19 P CB 0.979 32.706 31.700 0.045 0.000 0.855 20 V N 2.931 122.879 119.914 0.057 0.000 2.350 20 V HA 0.311 4.463 4.120 0.053 0.000 0.276 20 V C 0.916 177.070 176.094 0.100 0.000 1.028 20 V CA 0.248 62.593 62.300 0.074 0.000 0.860 20 V CB 0.904 32.768 31.823 0.068 0.000 0.990 20 V HN 0.733 nan 8.190 nan 0.000 0.453 21 T N 2.899 117.510 114.554 0.094 0.000 2.762 21 T HA 0.352 4.734 4.350 0.053 0.000 0.272 21 T C 0.140 174.895 174.700 0.092 0.000 0.982 21 T CA -0.338 61.816 62.100 0.090 0.000 1.013 21 T CB 1.623 70.528 68.868 0.062 0.000 1.309 21 T HN 0.612 nan 8.240 nan 0.000 0.572 22 T N 1.603 116.193 114.554 0.060 0.000 2.849 22 T HA 0.380 4.762 4.350 0.053 0.000 0.289 22 T C 1.292 176.021 174.700 0.049 0.000 1.010 22 T CA 1.348 63.471 62.100 0.038 0.000 1.161 22 T CB -0.247 68.613 68.868 -0.012 0.000 0.989 22 T HN 1.205 nan 8.240 nan 0.000 0.523 23 G N 3.082 111.928 108.800 0.077 0.000 2.175 23 G HA2 -0.185 3.807 3.960 0.053 0.000 0.244 23 G HA3 -0.185 3.807 3.960 0.053 0.000 0.244 23 G C -0.132 174.843 174.900 0.125 0.000 0.982 23 G CA -0.186 44.970 45.100 0.094 0.000 0.641 23 G HN 0.666 nan 8.290 nan 0.000 0.527 24 D N -0.171 120.307 120.400 0.130 0.000 2.387 24 D HA 0.770 5.442 4.640 0.053 0.000 0.255 24 D C 0.640 177.002 176.300 0.102 0.000 1.081 24 D CA -0.030 54.042 54.000 0.120 0.000 0.994 24 D CB 1.405 42.269 40.800 0.106 0.000 1.127 24 D HN 0.289 nan 8.370 nan 0.000 0.513 25 I N 0.089 120.700 120.570 0.068 0.000 2.619 25 I HA 0.340 4.542 4.170 0.053 0.000 0.292 25 I C -0.938 175.180 176.117 0.003 0.000 1.100 25 I CA -0.913 60.360 61.300 -0.045 0.000 1.043 25 I CB 2.387 40.281 38.000 -0.177 0.000 1.239 25 I HN -0.092 nan 8.210 nan 0.000 0.420 26 V N 3.364 123.214 119.914 -0.106 0.000 2.709 26 V HA 0.632 4.784 4.120 0.053 0.000 0.308 26 V C -0.456 175.488 176.094 -0.251 0.000 1.062 26 V CA -0.429 61.763 62.300 -0.180 0.000 0.901 26 V CB 2.169 33.850 31.823 -0.237 0.000 1.003 26 V HN 0.774 nan 8.190 nan 0.000 0.425 27 T N 4.393 118.747 114.554 -0.334 0.000 2.928 27 T HA 0.615 4.997 4.350 0.053 0.000 0.296 27 T C -0.956 173.393 174.700 -0.585 0.000 1.000 27 T CA -0.190 61.659 62.100 -0.417 0.000 0.989 27 T CB 0.803 69.384 68.868 -0.479 0.000 1.005 27 T HN 0.300 nan 8.240 nan 0.000 0.442 28 F N 2.892 122.607 119.950 -0.390 0.000 2.410 28 F HA 0.582 5.144 4.527 0.058 0.000 0.349 28 F C -0.097 175.395 175.800 -0.513 0.000 1.117 28 F CA -1.000 56.806 58.000 -0.323 0.000 1.104 28 F CB 0.593 39.458 39.000 -0.225 0.000 1.122 28 F HN 0.460 nan 8.300 nan 0.000 0.483 29 F N 1.673 121.583 119.950 -0.067 0.000 2.427 29 F HA 0.426 4.987 4.527 0.058 0.000 0.346 29 F C 0.359 176.002 175.800 -0.261 0.000 1.120 29 F CA -0.608 57.305 58.000 -0.145 0.000 1.033 29 F CB 1.796 40.744 39.000 -0.087 0.000 1.126 29 F HN 0.324 nan 8.300 nan 0.000 0.462 30 S N 1.074 116.653 115.700 -0.203 0.000 2.454 30 S HA 0.319 4.821 4.470 0.053 0.000 0.306 30 S C 0.437 174.984 174.600 -0.088 0.000 1.100 30 S CA -0.620 57.394 58.200 -0.309 0.000 1.087 30 S CB 1.002 63.731 63.200 -0.784 0.000 1.019 30 S HN 0.668 nan 8.310 nan 0.000 0.480 31 S N 3.050 118.727 115.700 -0.038 0.000 2.679 31 S HA 0.636 5.138 4.470 0.053 0.000 0.233 31 S C 0.333 174.941 174.600 0.014 0.000 0.951 31 S CA -0.032 58.167 58.200 -0.002 0.000 0.973 31 S CB -0.394 62.805 63.200 -0.001 0.000 0.778 31 S HN 1.118 nan 8.310 nan 0.000 0.477 32 A N 0.573 123.407 122.820 0.023 0.000 2.586 32 A HA 0.748 5.100 4.320 0.053 0.000 0.290 32 A C -1.672 175.946 177.584 0.056 0.000 1.086 32 A CA -0.751 51.308 52.037 0.037 0.000 0.665 32 A CB 0.884 19.908 19.000 0.039 0.000 1.279 32 A HN 0.521 nan 8.150 nan 0.000 0.423 33 L N 1.865 123.095 121.223 0.012 0.000 2.549 33 L HA 0.322 4.694 4.340 0.053 0.000 0.260 33 L C -1.661 175.148 176.870 -0.102 0.000 1.109 33 L CA -0.463 54.342 54.840 -0.059 0.000 0.900 33 L CB 1.005 43.023 42.059 -0.070 0.000 1.119 33 L HN 0.870 nan 8.230 nan 0.000 0.471 34 N N 5.028 123.658 118.700 -0.117 0.000 2.485 34 N HA 0.329 5.101 4.740 0.053 0.000 0.243 34 N C 0.473 175.891 175.510 -0.152 0.000 0.987 34 N CA -0.509 52.479 53.050 -0.105 0.000 0.940 34 N CB 1.412 39.857 38.487 -0.070 0.000 1.122 34 N HN 0.483 nan 8.380 nan 0.000 0.509 35 L N 1.107 122.249 121.223 -0.136 0.000 2.629 35 L HA 0.217 4.589 4.340 0.053 0.000 0.230 35 L C 0.319 177.138 176.870 -0.086 0.000 1.151 35 L CA 0.313 55.071 54.840 -0.136 0.000 0.924 35 L CB -0.333 41.654 42.059 -0.120 0.000 1.137 35 L HN 0.596 nan 8.230 nan 0.000 0.457 36 N N -0.533 118.123 118.700 -0.072 0.000 2.197 36 N HA 0.152 4.923 4.740 0.053 0.000 0.228 36 N C 1.639 177.119 175.510 -0.050 0.000 1.212 36 N CA 0.109 53.129 53.050 -0.050 0.000 0.883 36 N CB 0.785 39.250 38.487 -0.037 0.000 1.107 36 N HN 0.164 nan 8.380 nan 0.000 0.519 37 A N 1.156 123.936 122.820 -0.066 0.000 2.139 37 A HA 0.217 4.569 4.320 0.053 0.000 0.221 37 A C 1.309 178.865 177.584 -0.048 0.000 1.159 37 A CA 1.452 53.454 52.037 -0.059 0.000 0.662 37 A CB -0.455 18.497 19.000 -0.081 0.000 0.796 37 A HN 0.412 nan 8.150 nan 0.000 0.463 38 G N -2.976 105.797 108.800 -0.046 0.000 2.434 38 G HA2 0.458 4.450 3.960 0.053 0.000 0.671 38 G HA3 0.458 4.450 3.960 0.053 0.000 0.671 38 G C -0.204 174.673 174.900 -0.039 0.000 1.280 38 G CA -0.421 44.657 45.100 -0.037 0.000 0.975 38 G HN 1.566 nan 8.290 nan 0.000 0.510 39 A N -0.209 122.592 122.820 -0.033 0.000 2.331 39 A HA 0.827 5.178 4.320 0.053 0.000 0.283 39 A C 1.146 178.709 177.584 -0.035 0.000 1.142 39 A CA 1.022 53.040 52.037 -0.033 0.000 0.812 39 A CB 0.565 19.549 19.000 -0.027 0.000 1.074 39 A HN 2.366 nan 8.150 nan 0.000 0.497 40 G N -0.007 108.770 108.800 -0.039 0.000 2.651 40 G HA2 0.340 4.332 3.960 0.053 0.000 0.260 40 G HA3 0.340 4.332 3.960 0.053 0.000 0.260 40 G C 0.136 175.016 174.900 -0.035 0.000 1.216 40 G CA -0.465 44.611 45.100 -0.040 0.000 0.913 40 G HN 0.825 nan 8.290 nan 0.000 0.535 41 N N -0.097 118.584 118.700 -0.032 0.000 2.599 41 N HA 0.249 5.021 4.740 0.053 0.000 0.309 41 N C -1.294 174.199 175.510 -0.029 0.000 1.743 41 N CA -0.939 52.095 53.050 -0.027 0.000 0.918 41 N CB 0.974 39.450 38.487 -0.019 0.000 1.339 41 N HN 0.354 nan 8.380 nan 0.000 0.493 42 P HA 0.097 nan 4.420 nan 0.000 0.251 42 P C -0.670 176.596 177.300 -0.057 0.000 1.223 42 P CA 0.175 63.245 63.100 -0.051 0.000 0.796 42 P CB 0.322 31.983 31.700 -0.063 0.000 1.068 43 N N 0.714 119.382 118.700 -0.053 0.000 2.499 43 N HA 0.136 4.908 4.740 0.053 0.000 0.281 43 N C 0.973 176.459 175.510 -0.040 0.000 1.098 43 N CA -0.503 52.515 53.050 -0.053 0.000 0.979 43 N CB 0.815 39.275 38.487 -0.045 0.000 1.121 43 N HN -0.026 nan 8.380 nan 0.000 0.466 44 N N 0.219 118.895 118.700 -0.040 0.000 2.387 44 N HA 0.031 4.803 4.740 0.053 0.000 0.176 44 N C -0.397 175.084 175.510 -0.049 0.000 1.022 44 N CA 0.971 53.988 53.050 -0.056 0.000 0.883 44 N CB 0.563 38.997 38.487 -0.087 0.000 1.019 44 N HN 0.449 nan 8.380 nan 0.000 0.435 45 T N 0.171 114.719 114.554 -0.010 0.000 2.982 45 T HA 0.333 4.715 4.350 0.053 0.000 0.321 45 T C -0.767 174.021 174.700 0.146 0.000 1.229 45 T CA -0.713 61.422 62.100 0.060 0.000 1.044 45 T CB 2.435 71.255 68.868 -0.080 0.000 1.184 45 T HN 0.124 nan 8.240 nan 0.000 0.477 46 T N 0.770 115.416 114.554 0.154 0.000 2.912 46 T HA 0.813 5.195 4.350 0.053 0.000 0.299 46 T C -1.175 173.598 174.700 0.123 0.000 1.052 46 T CA -0.874 61.260 62.100 0.057 0.000 0.996 46 T CB 0.963 69.862 68.868 0.052 0.000 1.070 46 T HN 0.437 nan 8.240 nan 0.000 0.465 47 L N 2.901 124.087 121.223 -0.061 0.000 2.385 47 L HA 0.645 5.017 4.340 0.053 0.000 0.273 47 L C -0.501 176.255 176.870 -0.190 0.000 0.990 47 L CA -0.985 53.699 54.840 -0.260 0.000 0.821 47 L CB 1.859 43.514 42.059 -0.674 0.000 1.279 47 L HN 0.722 nan 8.230 nan 0.000 0.412 48 N N 3.733 122.396 118.700 -0.062 0.000 2.284 48 N HA 0.569 5.341 4.740 0.053 0.000 0.289 48 N C -1.666 173.761 175.510 -0.139 0.000 1.179 48 N CA -0.699 52.288 53.050 -0.105 0.000 0.774 48 N CB 3.037 41.428 38.487 -0.159 0.000 1.548 48 N HN 0.218 nan 8.380 nan 0.000 0.473 49 L N 1.913 122.949 121.223 -0.311 0.000 2.333 49 L HA 0.569 4.941 4.340 0.053 0.000 0.280 49 L C -0.836 175.811 176.870 -0.372 0.000 1.004 49 L CA -0.345 54.383 54.840 -0.187 0.000 0.820 49 L CB 0.497 42.453 42.059 -0.172 0.000 1.247 49 L HN 0.492 nan 8.230 nan 0.000 0.416 50 F N 1.182 121.117 119.950 -0.024 0.000 2.522 50 F HA 0.733 5.295 4.527 0.057 0.000 0.324 50 F C 0.786 176.577 175.800 -0.016 0.000 1.077 50 F CA -0.645 57.315 58.000 -0.067 0.000 0.944 50 F CB 1.724 40.637 39.000 -0.146 0.000 1.175 50 F HN 0.543 nan 8.300 nan 0.000 0.468 51 A N 1.522 124.452 122.820 0.183 0.000 2.249 51 A HA 0.311 4.663 4.320 0.053 0.000 0.281 51 A C 1.155 178.799 177.584 0.101 0.000 1.127 51 A CA -0.289 51.824 52.037 0.127 0.000 0.833 51 A CB 0.231 19.295 19.000 0.107 0.000 1.140 51 A HN 0.923 nan 8.150 nan 0.000 0.502 52 E N 0.050 120.288 120.200 0.064 0.000 2.208 52 E HA -0.161 4.221 4.350 0.053 0.000 0.193 52 E C 0.963 177.573 176.600 0.016 0.000 0.988 52 E CA 1.147 57.567 56.400 0.034 0.000 0.828 52 E CB -0.082 29.634 29.700 0.027 0.000 0.763 52 E HN 0.742 nan 8.360 nan 0.000 0.478 53 N N -0.419 118.297 118.700 0.027 0.000 2.398 53 N HA -0.011 4.761 4.740 0.053 0.000 0.188 53 N C 1.158 176.671 175.510 0.005 0.000 1.122 53 N CA 1.027 54.085 53.050 0.013 0.000 0.866 53 N CB 0.768 39.267 38.487 0.019 0.000 0.970 53 N HN 0.184 nan 8.380 nan 0.000 0.462 54 G N -0.970 107.840 108.800 0.017 0.000 2.213 54 G HA2 -0.184 3.808 3.960 0.053 0.000 0.226 54 G HA3 -0.184 3.808 3.960 0.053 0.000 0.226 54 G C 0.274 175.225 174.900 0.087 0.000 0.992 54 G CA 0.096 45.197 45.100 0.002 0.000 0.632 54 G HN 0.779 nan 8.290 nan 0.000 0.511 55 A N -0.090 122.781 122.820 0.085 0.000 2.531 55 A HA 0.504 4.856 4.320 0.053 0.000 0.236 55 A C 0.019 177.659 177.584 0.093 0.000 1.062 55 A CA 0.252 52.347 52.037 0.097 0.000 0.760 55 A CB 0.002 19.053 19.000 0.085 0.000 0.995 55 A HN 0.746 nan 8.150 nan 0.000 0.501 56 Y N 2.733 123.021 120.300 -0.020 0.000 2.585 56 Y HA 0.178 4.761 4.550 0.055 0.000 0.354 56 Y C 1.186 177.077 175.900 -0.014 0.000 1.024 56 Y CA -0.007 58.013 58.100 -0.133 0.000 1.321 56 Y CB 0.485 38.856 38.460 -0.147 0.000 1.151 56 Y HN 0.597 nan 8.280 nan 0.000 0.525 57 L N 2.834 124.116 121.223 0.099 0.000 2.072 57 L HA -0.059 4.313 4.340 0.053 0.000 0.205 57 L C -0.041 176.974 176.870 0.242 0.000 1.079 57 L CA 0.872 55.845 54.840 0.223 0.000 0.752 57 L CB 0.046 42.255 42.059 0.251 0.000 0.906 57 L HN 0.426 nan 8.230 nan 0.000 0.436 58 L N -1.037 120.204 121.223 0.029 0.000 2.505 58 L HA 0.389 4.761 4.340 0.053 0.000 0.266 58 L C -1.126 175.740 176.870 -0.007 0.000 0.954 58 L CA -0.410 54.377 54.840 -0.088 0.000 0.852 58 L CB 1.553 43.352 42.059 -0.433 0.000 1.282 58 L HN -0.021 nan 8.230 nan 0.000 0.403 59 H N 5.051 124.086 119.070 -0.058 0.000 2.589 59 H HA 0.722 5.313 4.556 0.058 0.000 0.335 59 H C -1.480 173.705 175.328 -0.238 0.000 1.019 59 H CA -0.507 55.515 56.048 -0.043 0.000 1.213 59 H CB 1.106 30.929 29.762 0.101 0.000 1.472 59 H HN 0.580 nan 8.280 nan 0.000 0.508 60 I N 4.709 124.862 120.570 -0.694 0.000 2.382 60 I HA 0.571 4.773 4.170 0.053 0.000 0.286 60 I C -0.498 175.026 176.117 -0.990 0.000 1.002 60 I CA -0.858 59.898 61.300 -0.906 0.000 1.135 60 I CB 1.618 39.228 38.000 -0.650 0.000 1.288 60 I HN 0.704 nan 8.210 nan 0.000 0.448 61 A N 6.642 128.814 122.820 -1.081 0.000 2.343 61 A HA 0.820 5.171 4.320 0.053 0.000 0.316 61 A C -1.146 176.017 177.584 -0.702 0.000 1.104 61 A CA -0.350 51.249 52.037 -0.730 0.000 0.768 61 A CB 0.637 19.304 19.000 -0.555 0.000 1.213 61 A HN 0.521 nan 8.150 nan 0.000 0.456 62 F N 1.528 121.299 119.950 -0.299 0.000 2.404 62 F HA 0.565 5.122 4.527 0.050 0.000 0.354 62 F C 0.853 176.536 175.800 -0.196 0.000 1.122 62 F CA -0.109 57.748 58.000 -0.238 0.000 1.080 62 F CB 1.729 40.572 39.000 -0.263 0.000 1.131 62 F HN 0.493 nan 8.300 nan 0.000 0.471 63 R N 4.447 124.936 120.500 -0.018 0.000 2.435 63 R HA 0.388 4.759 4.340 0.053 0.000 0.308 63 R C 0.452 176.738 176.300 -0.023 0.000 0.975 63 R CA -0.499 55.577 56.100 -0.040 0.000 0.867 63 R CB 1.541 31.797 30.300 -0.074 0.000 1.171 63 R HN 0.761 nan 8.270 nan 0.000 0.470 64 L N 1.272 122.477 121.223 -0.031 0.000 2.027 64 L HA -0.188 4.184 4.340 0.053 0.000 0.206 64 L C 2.268 179.122 176.870 -0.026 0.000 1.074 64 L CA 1.194 56.015 54.840 -0.032 0.000 0.745 64 L CB -0.193 41.835 42.059 -0.052 0.000 0.898 64 L HN 0.622 nan 8.230 nan 0.000 0.433 65 Q N 0.400 120.182 119.800 -0.030 0.000 2.096 65 Q HA -0.230 4.142 4.340 0.053 0.000 0.204 65 Q C 1.831 177.818 176.000 -0.023 0.000 0.982 65 Q CA 1.646 57.433 55.803 -0.026 0.000 0.850 65 Q CB -0.088 28.633 28.738 -0.028 0.000 0.901 65 Q HN 0.589 nan 8.270 nan 0.000 0.422 66 E N 0.285 120.468 120.200 -0.027 0.000 2.489 66 E HA -0.041 4.341 4.350 0.053 0.000 0.193 66 E C 0.024 176.614 176.600 -0.017 0.000 1.057 66 E CA -0.168 56.216 56.400 -0.026 0.000 0.866 66 E CB -0.062 29.614 29.700 -0.040 0.000 0.916 66 E HN 0.276 nan 8.360 nan 0.000 0.500 67 N N 0.840 119.534 118.700 -0.011 0.000 2.699 67 N HA -0.192 4.580 4.740 0.053 0.000 0.256 67 N C -1.522 173.994 175.510 0.010 0.000 0.993 67 N CA 0.480 53.534 53.050 0.006 0.000 0.759 67 N CB -0.822 37.670 38.487 0.009 0.000 0.906 67 N HN 0.082 nan 8.380 nan 0.000 0.541 68 V N 0.713 120.623 119.914 -0.006 0.000 3.216 68 V HA 0.654 4.806 4.120 0.053 0.000 0.302 68 V C -0.758 175.291 176.094 -0.075 0.000 1.286 68 V CA -0.948 61.340 62.300 -0.021 0.000 1.048 68 V CB 2.016 33.819 31.823 -0.034 0.000 1.081 68 V HN 0.181 nan 8.190 nan 0.000 0.442 69 I N 4.560 125.062 120.570 -0.114 0.000 2.433 69 I HA 0.536 4.738 4.170 0.053 0.000 0.292 69 I C -0.744 175.131 176.117 -0.403 0.000 1.001 69 I CA -0.514 60.579 61.300 -0.346 0.000 1.119 69 I CB 1.908 39.699 38.000 -0.348 0.000 1.289 69 I HN 0.395 nan 8.210 nan 0.000 0.438 70 I N 5.324 125.507 120.570 -0.644 0.000 2.562 70 I HA 0.461 4.663 4.170 0.053 0.000 0.301 70 I C -1.168 174.452 176.117 -0.829 0.000 1.003 70 I CA -0.554 60.444 61.300 -0.504 0.000 1.127 70 I CB 1.848 39.642 38.000 -0.344 0.000 1.304 70 I HN 0.311 nan 8.210 nan 0.000 0.446 71 F N 4.138 123.982 119.950 -0.176 0.000 2.547 71 F HA 0.560 5.089 4.527 0.003 0.000 0.316 71 F C 0.035 175.852 175.800 0.028 0.000 1.121 71 F CA -0.583 57.312 58.000 -0.175 0.000 0.911 71 F CB 1.568 40.473 39.000 -0.158 0.000 1.179 71 F HN 0.368 nan 8.300 nan 0.000 0.443 72 N N 0.049 118.874 118.700 0.207 0.000 3.308 72 N HA 0.639 5.411 4.740 0.053 0.000 0.276 72 N C -1.701 174.087 175.510 0.462 0.000 1.533 72 N CA -0.552 52.728 53.050 0.384 0.000 0.878 72 N CB 2.271 40.911 38.487 0.255 0.000 1.566 72 N HN 0.481 nan 8.380 nan 0.000 0.546 73 S N -0.644 115.364 115.700 0.514 0.000 2.638 73 S HA 0.859 5.361 4.470 0.053 0.000 0.274 73 S C -1.441 173.293 174.600 0.223 0.000 1.157 73 S CA -0.804 57.632 58.200 0.392 0.000 0.826 73 S CB 2.662 66.083 63.200 0.369 0.000 1.139 73 S HN 0.778 nan 8.310 nan 0.000 0.474 74 R N 0.333 120.858 120.500 0.040 0.000 2.833 74 R HA 0.270 4.641 4.340 0.053 0.000 0.259 74 R C -1.991 174.276 176.300 -0.055 0.000 1.047 74 R CA -0.841 55.173 56.100 -0.143 0.000 0.916 74 R CB 0.453 30.363 30.300 -0.649 0.000 1.259 74 R HN 0.455 nan 8.270 nan 0.000 0.482 75 Q N 2.366 122.136 119.800 -0.050 0.000 2.394 75 Q HA 0.166 4.538 4.340 0.053 0.000 0.248 75 Q C -1.821 174.164 176.000 -0.025 0.000 0.992 75 Q CA -1.798 54.000 55.803 -0.009 0.000 0.888 75 Q CB 0.996 29.730 28.738 -0.008 0.000 1.257 75 Q HN 0.450 nan 8.270 nan 0.000 0.462 76 P HA -0.231 nan 4.420 nan 0.000 0.220 76 P C 0.223 177.510 177.300 -0.021 0.000 1.155 76 P CA 1.740 64.844 63.100 0.006 0.000 0.880 76 P CB 0.352 32.054 31.700 0.003 0.000 0.790 77 D N -2.388 117.994 120.400 -0.031 0.000 2.422 77 D HA 0.111 4.783 4.640 0.053 0.000 0.218 77 D C 1.408 177.673 176.300 -0.058 0.000 1.047 77 D CA 0.368 54.345 54.000 -0.038 0.000 0.885 77 D CB -0.408 40.379 40.800 -0.022 0.000 1.035 77 D HN 0.094 nan 8.370 nan 0.000 0.502 78 G N 2.319 111.081 108.800 -0.063 0.000 2.683 78 G HA2 0.274 4.266 3.960 0.053 0.000 0.260 78 G HA3 0.274 4.266 3.960 0.053 0.000 0.260 78 G C -2.235 172.589 174.900 -0.126 0.000 1.238 78 G CA -0.555 44.504 45.100 -0.069 0.000 0.934 78 G HN -0.032 nan 8.290 nan 0.000 0.534 79 P HA 0.170 nan 4.420 nan 0.000 0.282 79 P C -0.668 176.579 177.300 -0.088 0.000 1.259 79 P CA -0.801 62.250 63.100 -0.082 0.000 0.826 79 P CB 0.992 32.696 31.700 0.006 0.000 1.064 80 W N 0.846 122.117 121.300 -0.047 0.000 2.274 80 W HA -0.026 4.675 4.660 0.068 0.000 0.345 80 W C 0.765 177.275 176.519 -0.016 0.000 1.265 80 W CA -0.303 57.003 57.345 -0.065 0.000 1.293 80 W CB -0.060 29.338 29.460 -0.104 0.000 1.175 80 W HN 0.181 nan 8.180 nan 0.000 0.577 81 L N 1.817 123.220 121.223 0.300 0.000 2.970 81 L HA 0.308 4.680 4.340 0.053 0.000 0.214 81 L C 0.209 177.187 176.870 0.180 0.000 1.317 81 L CA -1.205 53.751 54.840 0.193 0.000 1.187 81 L CB -1.155 41.003 42.059 0.165 0.000 2.155 81 L HN 0.002 nan 8.230 nan 0.000 0.554 82 V N 1.280 121.273 119.914 0.132 0.000 2.420 82 V HA -0.040 4.112 4.120 0.053 0.000 0.274 82 V C 0.736 176.908 176.094 0.130 0.000 1.003 82 V CA -0.086 62.274 62.300 0.100 0.000 1.092 82 V CB -0.632 31.225 31.823 0.057 0.000 1.002 82 V HN 0.611 nan 8.190 nan 0.000 0.473 83 E N 4.282 124.544 120.200 0.104 0.000 2.376 83 E HA 0.162 4.544 4.350 0.053 0.000 0.266 83 E C -0.281 176.389 176.600 0.117 0.000 1.009 83 E CA -0.445 56.015 56.400 0.101 0.000 0.902 83 E CB 0.652 30.364 29.700 0.020 0.000 0.972 83 E HN 0.639 nan 8.360 nan 0.000 0.439 84 Q N 3.198 123.115 119.800 0.196 0.000 2.331 84 Q HA 0.346 4.718 4.340 0.053 0.000 0.267 84 Q C -1.334 174.814 176.000 0.246 0.000 1.006 84 Q CA -0.548 55.380 55.803 0.208 0.000 0.818 84 Q CB 1.210 30.127 28.738 0.299 0.000 1.276 84 Q HN 0.594 nan 8.270 nan 0.000 0.450 85 R N 0.486 121.083 120.500 0.161 0.000 2.808 85 R HA 0.909 5.281 4.340 0.053 0.000 0.272 85 R C -1.298 175.081 176.300 0.131 0.000 0.995 85 R CA -1.027 55.164 56.100 0.151 0.000 0.917 85 R CB 1.324 31.650 30.300 0.043 0.000 1.217 85 R HN 0.265 nan 8.270 nan 0.000 0.471 86 V N 1.497 121.495 119.914 0.141 0.000 2.577 86 V HA 0.378 4.530 4.120 0.053 0.000 0.303 86 V C -0.161 175.973 176.094 0.067 0.000 1.042 86 V CA -0.762 61.602 62.300 0.107 0.000 0.872 86 V CB 1.987 33.905 31.823 0.159 0.000 0.998 86 V HN 1.024 nan 8.190 nan 0.000 0.423 87 S N 2.744 118.473 115.700 0.048 0.000 2.652 87 S HA 0.614 5.116 4.470 0.053 0.000 0.270 87 S C -0.215 174.416 174.600 0.052 0.000 1.243 87 S CA -0.296 57.927 58.200 0.039 0.000 0.999 87 S CB 1.242 64.457 63.200 0.026 0.000 0.973 87 S HN 1.069 nan 8.310 nan 0.000 0.544 88 D N -0.000 120.431 120.400 0.052 0.000 4.465 88 D HA -0.126 4.545 4.640 0.053 0.000 0.244 88 D C 0.458 176.825 176.300 0.111 0.000 1.062 88 D CA 0.434 54.474 54.000 0.067 0.000 1.227 88 D CB -0.998 39.837 40.800 0.058 0.000 0.829 88 D HN 0.337 nan 8.370 nan 0.000 0.402 89 V N 3.813 123.807 119.914 0.134 0.000 2.244 89 V HA -0.203 3.949 4.120 0.053 0.000 0.244 89 V C 2.816 179.099 176.094 0.314 0.000 1.042 89 V CA 2.530 64.977 62.300 0.245 0.000 1.006 89 V CB -0.944 31.004 31.823 0.208 0.000 0.641 89 V HN 0.736 nan 8.190 nan 0.000 0.446 90 A N 0.530 123.464 122.820 0.190 0.000 1.958 90 A HA -0.347 4.005 4.320 0.053 0.000 0.221 90 A C 2.169 179.874 177.584 0.203 0.000 1.178 90 A CA 2.401 54.545 52.037 0.178 0.000 0.642 90 A CB -0.923 18.127 19.000 0.083 0.000 0.816 90 A HN 0.609 nan 8.150 nan 0.000 0.453 91 N N -0.634 118.156 118.700 0.151 0.000 2.188 91 N HA -0.157 4.615 4.740 0.053 0.000 0.184 91 N C 1.646 177.221 175.510 0.108 0.000 1.018 91 N CA 1.425 54.541 53.050 0.111 0.000 0.858 91 N CB -0.220 38.313 38.487 0.077 0.000 0.989 91 N HN 0.494 nan 8.380 nan 0.000 0.426 92 Q N -0.551 119.324 119.800 0.125 0.000 2.167 92 Q HA -0.052 4.320 4.340 0.053 0.000 0.202 92 Q C 1.394 177.325 176.000 -0.115 0.000 0.970 92 Q CA 0.924 56.728 55.803 0.000 0.000 0.855 92 Q CB -0.388 28.336 28.738 -0.023 0.000 0.911 92 Q HN 0.472 nan 8.270 nan 0.000 0.438 93 F N 0.544 120.546 119.950 0.087 0.000 2.776 93 F HA 0.277 4.822 4.527 0.030 0.000 0.300 93 F C 1.105 176.940 175.800 0.059 0.000 1.116 93 F CA -0.322 57.725 58.000 0.078 0.000 1.375 93 F CB -0.119 38.922 39.000 0.068 0.000 1.109 93 F HN -0.183 nan 8.300 nan 0.000 0.585 94 A N 0.481 123.413 122.820 0.186 0.000 2.584 94 A HA 0.376 4.728 4.320 0.053 0.000 0.239 94 A C 1.376 179.017 177.584 0.095 0.000 1.043 94 A CA 1.204 53.314 52.037 0.122 0.000 0.756 94 A CB -0.725 18.326 19.000 0.086 0.000 0.963 94 A HN 0.776 nan 8.150 nan 0.000 0.511 95 G N 1.418 110.270 108.800 0.087 0.000 3.151 95 G HA2 -0.092 3.900 3.960 0.053 0.000 0.197 95 G HA3 -0.092 3.900 3.960 0.053 0.000 0.197 95 G C 0.294 175.240 174.900 0.076 0.000 1.682 95 G CA 0.049 45.191 45.100 0.070 0.000 1.205 95 G HN 1.976 nan 8.290 nan 0.000 0.510 96 I N -0.639 119.992 120.570 0.101 0.000 2.603 96 I HA 0.804 5.006 4.170 0.053 0.000 0.300 96 I C 0.010 176.192 176.117 0.108 0.000 1.017 96 I CA -0.947 60.411 61.300 0.097 0.000 1.098 96 I CB 2.102 40.164 38.000 0.105 0.000 1.279 96 I HN 0.080 nan 8.210 nan 0.000 0.437 97 D N 4.191 124.637 120.400 0.078 0.000 2.799 97 D HA 0.108 4.780 4.640 0.053 0.000 0.267 97 D C 1.806 178.136 176.300 0.050 0.000 1.468 97 D CA 1.037 55.074 54.000 0.061 0.000 1.077 97 D CB -0.358 40.466 40.800 0.041 0.000 1.065 97 D HN 0.839 nan 8.370 nan 0.000 0.359 98 G N 0.930 109.752 108.800 0.038 0.000 2.959 98 G HA2 -0.017 3.975 3.960 0.053 0.000 0.203 98 G HA3 -0.017 3.975 3.960 0.053 0.000 0.203 98 G C 0.383 175.305 174.900 0.037 0.000 1.176 98 G CA 0.820 45.937 45.100 0.029 0.000 0.860 98 G HN 0.381 nan 8.290 nan 0.000 0.507 99 K N -3.004 117.431 120.400 0.058 0.000 2.670 99 K HA 0.811 5.163 4.320 0.053 0.000 0.289 99 K C -1.177 175.496 176.600 0.122 0.000 1.045 99 K CA -0.575 55.752 56.287 0.067 0.000 0.834 99 K CB 0.789 33.324 32.500 0.059 0.000 1.531 99 K HN 0.603 nan 8.250 nan 0.000 0.376 100 A N 0.420 123.303 122.820 0.105 0.000 2.569 100 A HA 0.594 4.945 4.320 0.053 0.000 0.292 100 A C -1.735 175.861 177.584 0.021 0.000 1.032 100 A CA -0.766 51.376 52.037 0.174 0.000 0.669 100 A CB 1.176 20.467 19.000 0.486 0.000 1.290 100 A HN 0.926 nan 8.150 nan 0.000 0.422 101 M N 0.368 119.974 119.600 0.010 0.000 2.501 101 M HA 0.863 5.375 4.480 0.053 0.000 0.293 101 M C -1.787 174.436 176.300 -0.128 0.000 1.192 101 M CA -0.904 54.290 55.300 -0.176 0.000 0.886 101 M CB 2.127 34.588 32.600 -0.231 0.000 1.710 101 M HN 0.453 nan 8.290 nan 0.000 0.457 102 V N 1.641 121.470 119.914 -0.141 0.000 2.531 102 V HA 0.585 4.737 4.120 0.053 0.000 0.301 102 V C -0.407 175.690 176.094 0.005 0.000 1.034 102 V CA -0.281 62.035 62.300 0.025 0.000 0.865 102 V CB 1.991 33.925 31.823 0.187 0.000 0.995 102 V HN 1.032 nan 8.190 nan 0.000 0.424 103 T N 4.112 118.668 114.554 0.005 0.000 2.855 103 T HA 0.702 5.084 4.350 0.053 0.000 0.281 103 T C -0.619 174.100 174.700 0.032 0.000 1.007 103 T CA -0.451 61.616 62.100 -0.056 0.000 1.009 103 T CB 1.885 70.676 68.868 -0.129 0.000 0.983 103 T HN 0.364 nan 8.240 nan 0.000 0.455 104 V N 3.490 123.380 119.914 -0.041 0.000 2.525 104 V HA 0.493 4.645 4.120 0.053 0.000 0.299 104 V C -1.189 174.924 176.094 0.031 0.000 1.034 104 V CA -0.907 61.438 62.300 0.075 0.000 0.863 104 V CB 1.202 33.057 31.823 0.053 0.000 0.999 104 V HN 0.794 nan 8.190 nan 0.000 0.423 105 F N 2.503 122.551 119.950 0.163 0.000 2.404 105 F HA 0.407 4.963 4.527 0.049 0.000 0.354 105 F C 0.521 176.501 175.800 0.301 0.000 1.122 105 F CA -0.630 57.481 58.000 0.185 0.000 1.080 105 F CB 1.160 40.245 39.000 0.140 0.000 1.131 105 F HN 0.438 nan 8.300 nan 0.000 0.471 106 D N 2.913 123.585 120.400 0.453 0.000 2.352 106 D HA -0.034 4.638 4.640 0.053 0.000 0.245 106 D C 0.412 176.871 176.300 0.264 0.000 1.224 106 D CA 0.354 54.599 54.000 0.408 0.000 0.879 106 D CB 0.216 41.230 40.800 0.357 0.000 1.057 106 D HN 0.589 nan 8.370 nan 0.000 0.491 107 H N 3.333 122.454 119.070 0.085 0.000 2.507 107 H HA 0.182 4.772 4.556 0.056 0.000 0.294 107 H C 1.316 176.627 175.328 -0.029 0.000 1.064 107 H CA 0.654 56.724 56.048 0.037 0.000 1.138 107 H CB 0.155 29.933 29.762 0.026 0.000 1.515 107 H HN 0.730 nan 8.280 nan 0.000 0.547 108 G N 2.083 110.840 108.800 -0.072 0.000 4.148 108 G HA2 -0.439 3.553 3.960 0.053 0.000 0.221 108 G HA3 -0.439 3.553 3.960 0.053 0.000 0.221 108 G C 1.096 175.937 174.900 -0.098 0.000 1.373 108 G CA 0.817 45.855 45.100 -0.104 0.000 0.940 108 G HN 0.582 nan 8.290 nan 0.000 0.610 109 D N 0.911 121.291 120.400 -0.034 0.000 2.367 109 D HA 0.266 4.938 4.640 0.053 0.000 0.207 109 D C 0.890 177.172 176.300 -0.029 0.000 1.034 109 D CA 0.890 54.877 54.000 -0.021 0.000 0.861 109 D CB 0.224 41.037 40.800 0.022 0.000 0.943 109 D HN 0.632 nan 8.370 nan 0.000 0.515 110 K N -0.864 119.538 120.400 0.005 0.000 2.536 110 K HA 0.358 4.710 4.320 0.053 0.000 0.269 110 K C -1.550 175.069 176.600 0.031 0.000 0.965 110 K CA -0.735 55.554 56.287 0.003 0.000 0.860 110 K CB 1.982 34.492 32.500 0.016 0.000 1.423 110 K HN -0.104 nan 8.250 nan 0.000 0.438 111 Y N 1.403 121.843 120.300 0.233 0.000 2.334 111 Y HA 0.186 4.767 4.550 0.051 0.000 0.336 111 Y C 0.068 176.061 175.900 0.154 0.000 0.960 111 Y CA -0.685 57.544 58.100 0.215 0.000 1.164 111 Y CB 2.022 40.603 38.460 0.202 0.000 1.155 111 Y HN 0.410 nan 8.280 nan 0.000 0.478 112 Q N 3.552 123.548 119.800 0.327 0.000 2.274 112 Q HA 0.495 4.867 4.340 0.053 0.000 0.256 112 Q C -1.604 174.550 176.000 0.257 0.000 0.927 112 Q CA -0.636 55.279 55.803 0.186 0.000 0.939 112 Q CB 1.125 29.900 28.738 0.061 0.000 1.201 112 Q HN 0.536 nan 8.270 nan 0.000 0.426 113 V N 5.006 125.000 119.914 0.133 0.000 2.384 113 V HA 0.389 4.541 4.120 0.053 0.000 0.287 113 V C -0.473 175.700 176.094 0.132 0.000 1.020 113 V CA -0.687 61.705 62.300 0.153 0.000 0.850 113 V CB 1.538 33.451 31.823 0.150 0.000 0.987 113 V HN 0.585 nan 8.190 nan 0.000 0.436 114 V N 6.414 126.428 119.914 0.167 0.000 2.448 114 V HA 0.511 4.663 4.120 0.053 0.000 0.295 114 V C -0.187 175.946 176.094 0.066 0.000 1.025 114 V CA -0.478 61.893 62.300 0.119 0.000 0.859 114 V CB 1.950 33.886 31.823 0.189 0.000 0.988 114 V HN 0.687 nan 8.190 nan 0.000 0.431 115 I N 5.675 126.247 120.570 0.003 0.000 2.312 115 I HA 0.413 4.615 4.170 0.053 0.000 0.290 115 I C 0.735 176.800 176.117 -0.087 0.000 1.008 115 I CA 0.038 61.283 61.300 -0.093 0.000 1.226 115 I CB 0.927 38.764 38.000 -0.271 0.000 1.371 115 I HN 0.803 nan 8.210 nan 0.000 0.468 116 N N 4.933 123.603 118.700 -0.051 0.000 1.742 116 N HA -0.301 4.471 4.740 0.053 0.000 0.162 116 N C 0.588 176.109 175.510 0.019 0.000 0.678 116 N CA 2.004 55.053 53.050 -0.002 0.000 1.210 116 N CB -0.415 38.073 38.487 0.001 0.000 1.358 116 N HN 0.675 nan 8.380 nan 0.000 0.440 117 E N 1.180 121.391 120.200 0.019 0.000 2.526 117 E HA 0.176 4.558 4.350 0.053 0.000 0.208 117 E C -0.411 176.200 176.600 0.018 0.000 0.997 117 E CA 0.044 56.462 56.400 0.030 0.000 0.961 117 E CB 0.507 30.225 29.700 0.029 0.000 1.030 117 E HN 0.276 nan 8.360 nan 0.000 0.483 118 K N 1.838 122.239 120.400 0.002 0.000 2.234 118 K HA 0.251 4.602 4.320 0.053 0.000 0.277 118 K C -0.481 176.119 176.600 0.000 0.000 1.038 118 K CA -0.196 56.089 56.287 -0.005 0.000 0.888 118 K CB 1.483 33.973 32.500 -0.017 0.000 1.091 118 K HN -0.165 nan 8.250 nan 0.000 0.467 119 T N 2.408 116.960 114.554 -0.003 0.000 2.799 119 T HA 0.029 4.411 4.350 0.053 0.000 0.296 119 T C 1.465 176.156 174.700 -0.015 0.000 0.947 119 T CA -0.301 61.795 62.100 -0.006 0.000 1.141 119 T CB 0.762 69.608 68.868 -0.037 0.000 0.891 119 T HN 0.269 nan 8.240 nan 0.000 0.533 120 V N 4.364 124.275 119.914 -0.006 0.000 2.825 120 V HA 0.373 4.525 4.120 0.053 0.000 0.246 120 V C 0.743 176.778 176.094 -0.097 0.000 1.068 120 V CA 0.654 62.950 62.300 -0.007 0.000 1.088 120 V CB -0.157 31.721 31.823 0.091 0.000 0.733 120 V HN 0.780 nan 8.190 nan 0.000 0.468 121 I N -0.738 119.734 120.570 -0.164 0.000 2.842 121 I HA 0.306 4.508 4.170 0.053 0.000 0.296 121 I C -1.627 174.398 176.117 -0.154 0.000 1.538 121 I CA -0.525 60.632 61.300 -0.238 0.000 0.994 121 I CB 2.249 39.913 38.000 -0.560 0.000 1.372 121 I HN -0.094 nan 8.210 nan 0.000 0.478 122 Q N 5.613 125.345 119.800 -0.114 0.000 2.706 122 Q HA 0.191 4.562 4.340 0.053 0.000 0.250 122 Q C -1.312 174.670 176.000 -0.029 0.000 1.120 122 Q CA -0.392 55.368 55.803 -0.071 0.000 0.972 122 Q CB 0.683 29.358 28.738 -0.104 0.000 1.173 122 Q HN 0.517 nan 8.270 nan 0.000 0.522 123 Y N 1.739 121.967 120.300 -0.119 0.000 2.650 123 Y HA -0.015 4.562 4.550 0.046 0.000 0.342 123 Y C 0.110 176.010 175.900 -0.001 0.000 1.110 123 Y CA 0.448 58.507 58.100 -0.068 0.000 1.438 123 Y CB 0.544 38.988 38.460 -0.028 0.000 1.181 123 Y HN 0.177 nan 8.280 nan 0.000 0.526 124 T N 7.598 121.951 114.554 -0.334 0.000 2.870 124 T HA 0.095 4.477 4.350 0.053 0.000 0.300 124 T C 0.007 174.456 174.700 -0.419 0.000 0.989 124 T CA -0.479 61.458 62.100 -0.272 0.000 1.139 124 T CB 0.165 68.899 68.868 -0.225 0.000 0.920 124 T HN 0.524 nan 8.240 nan 0.000 0.537 125 K N 2.910 123.224 120.400 -0.143 0.000 2.414 125 K HA 0.065 4.417 4.320 0.053 0.000 0.272 125 K C 1.191 177.771 176.600 -0.033 0.000 0.993 125 K CA 0.006 56.293 56.287 0.000 0.000 0.964 125 K CB 0.583 33.080 32.500 -0.005 0.000 0.925 125 K HN 0.663 nan 8.250 nan 0.000 0.487 126 Q N 0.979 120.837 119.800 0.095 0.000 2.350 126 Q HA 0.222 4.594 4.340 0.053 0.000 0.225 126 Q C 0.002 176.065 176.000 0.105 0.000 0.878 126 Q CA 0.429 56.278 55.803 0.077 0.000 0.935 126 Q CB 0.659 29.477 28.738 0.134 0.000 1.099 126 Q HN 0.504 nan 8.270 nan 0.000 0.527 127 I N 0.500 121.161 120.570 0.152 0.000 2.692 127 I HA 0.240 4.442 4.170 0.053 0.000 0.293 127 I C -0.576 175.620 176.117 0.131 0.000 1.200 127 I CA -0.778 60.600 61.300 0.130 0.000 1.036 127 I CB 2.375 40.465 38.000 0.151 0.000 1.258 127 I HN -0.076 nan 8.210 nan 0.000 0.421 128 S N 2.915 118.665 115.700 0.084 0.000 2.726 128 S HA 1.042 5.544 4.470 0.053 0.000 0.308 128 S C -0.146 174.500 174.600 0.077 0.000 1.115 128 S CA -0.422 57.815 58.200 0.061 0.000 0.965 128 S CB 2.344 65.552 63.200 0.012 0.000 1.145 128 S HN 1.381 nan 8.310 nan 0.000 0.532 129 G N -0.414 108.428 108.800 0.070 0.000 2.355 129 G HA2 0.359 4.351 3.960 0.053 0.000 0.619 129 G HA3 0.359 4.351 3.960 0.053 0.000 0.619 129 G C -1.260 173.706 174.900 0.110 0.000 1.337 129 G CA -0.581 44.567 45.100 0.079 0.000 0.993 129 G HN 1.577 nan 8.290 nan 0.000 0.599 130 L N -1.400 119.879 121.223 0.094 0.000 2.417 130 L HA 0.814 5.186 4.340 0.053 0.000 0.268 130 L C 0.632 177.572 176.870 0.117 0.000 1.158 130 L CA -0.415 54.487 54.840 0.104 0.000 0.819 130 L CB 0.453 42.556 42.059 0.074 0.000 1.112 130 L HN 0.525 nan 8.230 nan 0.000 0.458 131 T N 1.579 116.207 114.554 0.123 0.000 2.729 131 T HA 0.184 4.565 4.350 0.053 0.000 0.296 131 T C 1.022 175.767 174.700 0.074 0.000 0.928 131 T CA 0.175 62.340 62.100 0.109 0.000 1.045 131 T CB 1.082 70.008 68.868 0.096 0.000 0.902 131 T HN 0.846 nan 8.240 nan 0.000 0.500 132 S N 2.722 118.469 115.700 0.078 0.000 2.483 132 S HA 0.189 4.691 4.470 0.053 0.000 0.221 132 S C 0.882 175.493 174.600 0.018 0.000 1.030 132 S CA 0.314 58.540 58.200 0.045 0.000 0.925 132 S CB 0.113 63.337 63.200 0.041 0.000 0.795 132 S HN 0.842 nan 8.310 nan 0.000 0.511 133 S N -0.304 115.432 115.700 0.060 0.000 2.656 133 S HA 0.802 5.304 4.470 0.053 0.000 0.273 133 S C -1.635 173.071 174.600 0.176 0.000 1.168 133 S CA -0.860 57.357 58.200 0.028 0.000 0.817 133 S CB 1.212 64.384 63.200 -0.046 0.000 1.146 133 S HN 0.110 nan 8.310 nan 0.000 0.475 134 L N 1.149 122.458 121.223 0.144 0.000 2.341 134 L HA 0.950 5.322 4.340 0.053 0.000 0.254 134 L C -0.225 176.864 176.870 0.364 0.000 1.040 134 L CA -0.028 54.996 54.840 0.307 0.000 0.837 134 L CB 1.886 44.048 42.059 0.171 0.000 1.425 134 L HN 1.263 nan 8.230 nan 0.000 0.414 135 S N -0.123 115.867 115.700 0.483 0.000 2.565 135 S HA 0.704 5.206 4.470 0.053 0.000 0.269 135 S C -1.988 172.852 174.600 0.400 0.000 1.153 135 S CA -0.624 57.824 58.200 0.413 0.000 0.835 135 S CB 1.684 65.168 63.200 0.473 0.000 1.122 135 S HN 0.631 nan 8.310 nan 0.000 0.462 136 Y N 2.249 122.663 120.300 0.190 0.000 2.317 136 Y HA 0.576 5.156 4.550 0.049 0.000 0.325 136 Y C -1.810 174.169 175.900 0.132 0.000 1.066 136 Y CA -1.126 57.053 58.100 0.131 0.000 1.203 136 Y CB 1.006 39.556 38.460 0.149 0.000 1.127 136 Y HN 0.815 nan 8.280 nan 0.000 0.451 137 N N 4.746 123.409 118.700 -0.061 0.000 2.408 137 N HA 0.849 5.621 4.740 0.053 0.000 0.280 137 N C -1.082 174.274 175.510 -0.256 0.000 1.002 137 N CA -0.026 52.924 53.050 -0.166 0.000 0.907 137 N CB 1.953 40.467 38.487 0.044 0.000 1.161 137 N HN 0.844 nan 8.380 nan 0.000 0.488 138 A N 0.499 123.122 122.820 -0.328 0.000 2.489 138 A HA 0.564 4.916 4.320 0.053 0.000 0.293 138 A C -0.609 176.870 177.584 -0.175 0.000 1.004 138 A CA -0.784 51.121 52.037 -0.219 0.000 0.626 138 A CB 0.586 19.456 19.000 -0.215 0.000 1.345 138 A HN 0.534 nan 8.150 nan 0.000 0.447 139 T N -2.103 112.395 114.554 -0.093 0.000 2.950 139 T HA 0.613 4.995 4.350 0.053 0.000 0.288 139 T C 0.710 175.392 174.700 -0.031 0.000 1.035 139 T CA 0.252 62.317 62.100 -0.059 0.000 1.028 139 T CB 1.712 70.558 68.868 -0.037 0.000 1.109 139 T HN 0.637 nan 8.240 nan 0.000 0.514 140 E N 0.060 120.252 120.200 -0.013 0.000 2.085 140 E HA -0.178 4.204 4.350 0.053 0.000 0.194 140 E C 1.858 178.459 176.600 0.002 0.000 0.994 140 E CA 1.269 57.674 56.400 0.008 0.000 0.801 140 E CB 0.098 29.804 29.700 0.011 0.000 0.743 140 E HN 0.635 nan 8.360 nan 0.000 0.453 141 E N -0.617 119.578 120.200 -0.008 0.000 2.110 141 E HA -0.135 4.247 4.350 0.053 0.000 0.193 141 E C 1.855 178.444 176.600 -0.019 0.000 0.988 141 E CA 1.728 58.121 56.400 -0.012 0.000 0.804 141 E CB -0.108 29.584 29.700 -0.013 0.000 0.745 141 E HN 0.366 nan 8.360 nan 0.000 0.458 142 T N -2.800 111.739 114.554 -0.026 0.000 3.111 142 T HA 0.174 4.556 4.350 0.053 0.000 0.284 142 T C 0.643 175.312 174.700 -0.052 0.000 0.983 142 T CA -0.248 61.830 62.100 -0.038 0.000 0.900 142 T CB 0.359 69.203 68.868 -0.039 0.000 1.132 142 T HN -0.052 nan 8.240 nan 0.000 0.531 143 S N 1.712 117.392 115.700 -0.034 0.000 2.562 143 S HA 0.304 4.806 4.470 0.053 0.000 0.281 143 S C 1.433 175.981 174.600 -0.087 0.000 1.333 143 S CA -0.717 57.464 58.200 -0.032 0.000 1.052 143 S CB -0.020 63.224 63.200 0.073 0.000 0.884 143 S HN 0.523 nan 8.310 nan 0.000 0.506 144 I N 1.395 121.820 120.570 -0.241 0.000 3.251 144 I HA 0.326 4.528 4.170 0.053 0.000 0.277 144 I C -0.319 175.633 176.117 -0.274 0.000 1.268 144 I CA 0.039 61.116 61.300 -0.373 0.000 1.449 144 I CB -0.082 37.512 38.000 -0.676 0.000 1.083 144 I HN 0.277 nan 8.210 nan 0.000 0.464 145 F N 1.766 121.650 119.950 -0.110 0.000 2.518 145 F HA 0.504 5.065 4.527 0.057 0.000 0.338 145 F C 1.175 176.974 175.800 -0.002 0.000 1.065 145 F CA -2.070 55.868 58.000 -0.103 0.000 1.012 145 F CB 1.026 39.919 39.000 -0.179 0.000 1.297 145 F HN -0.041 nan 8.300 nan 0.000 0.489 146 S N -1.081 114.735 115.700 0.194 0.000 2.580 146 S HA -0.008 4.493 4.470 0.053 0.000 0.266 146 S C 1.083 175.808 174.600 0.208 0.000 1.354 146 S CA 0.065 58.341 58.200 0.126 0.000 1.008 146 S CB 0.645 63.875 63.200 0.050 0.000 0.898 146 S HN 0.733 nan 8.310 nan 0.000 0.555 147 T N 0.180 114.840 114.554 0.175 0.000 2.833 147 T HA 0.017 4.399 4.350 0.053 0.000 0.269 147 T C 0.374 175.252 174.700 0.296 0.000 1.054 147 T CA 0.904 63.135 62.100 0.218 0.000 1.135 147 T CB -0.384 68.558 68.868 0.123 0.000 0.869 147 T HN 0.468 nan 8.240 nan 0.000 0.466 148 V N 1.853 121.886 119.914 0.199 0.000 2.487 148 V HA 0.532 4.684 4.120 0.053 0.000 0.298 148 V C -0.410 175.727 176.094 0.072 0.000 1.028 148 V CA -0.926 61.484 62.300 0.183 0.000 0.860 148 V CB 1.949 33.843 31.823 0.118 0.000 0.991 148 V HN -0.024 nan 8.190 nan 0.000 0.427 149 V N 3.848 123.777 119.914 0.026 0.000 2.483 149 V HA 0.424 4.575 4.120 0.053 0.000 0.295 149 V C 0.048 176.178 176.094 0.061 0.000 1.035 149 V CA -0.551 61.690 62.300 -0.098 0.000 0.896 149 V CB 1.856 33.441 31.823 -0.397 0.000 0.986 149 V HN 0.968 nan 8.190 nan 0.000 0.447 150 E N 3.495 123.747 120.200 0.088 0.000 2.073 150 E HA 0.620 5.002 4.350 0.053 0.000 0.269 150 E C -0.384 176.319 176.600 0.170 0.000 0.917 150 E CA -0.562 55.918 56.400 0.134 0.000 0.757 150 E CB 1.165 30.925 29.700 0.101 0.000 1.111 150 E HN 0.838 nan 8.360 nan 0.000 0.410 151 A N 3.859 126.732 122.820 0.089 0.000 2.309 151 A HA 0.512 4.864 4.320 0.053 0.000 0.298 151 A C -0.643 176.966 177.584 0.041 0.000 1.165 151 A CA -0.554 51.408 52.037 -0.125 0.000 0.821 151 A CB 1.106 19.877 19.000 -0.382 0.000 1.102 151 A HN 0.448 nan 8.150 nan 0.000 0.500 152 V N 2.330 122.233 119.914 -0.019 0.000 2.540 152 V HA 0.661 4.812 4.120 0.053 0.000 0.302 152 V C 0.288 176.289 176.094 -0.155 0.000 1.035 152 V CA -0.164 62.117 62.300 -0.032 0.000 0.873 152 V CB 1.918 33.789 31.823 0.079 0.000 0.992 152 V HN 1.107 nan 8.190 nan 0.000 0.428 153 T N 1.180 115.612 114.554 -0.203 0.000 2.856 153 T HA 0.745 5.127 4.350 0.053 0.000 0.283 153 T C -1.256 173.233 174.700 -0.353 0.000 1.008 153 T CA -0.582 61.418 62.100 -0.168 0.000 0.997 153 T CB 1.397 70.262 68.868 -0.004 0.000 0.992 153 T HN 0.360 nan 8.240 nan 0.000 0.454 154 Y N 1.828 122.126 120.300 -0.004 0.000 2.338 154 Y HA 0.551 5.132 4.550 0.052 0.000 0.328 154 Y C 0.980 176.888 175.900 0.013 0.000 0.965 154 Y CA -0.775 57.328 58.100 0.004 0.000 1.208 154 Y CB 1.695 40.151 38.460 -0.006 0.000 1.132 154 Y HN 1.038 nan 8.280 nan 0.000 0.469 155 T N -1.867 112.758 114.554 0.118 0.000 2.910 155 T HA 0.654 5.036 4.350 0.053 0.000 0.287 155 T C 0.854 175.602 174.700 0.080 0.000 1.050 155 T CA -0.541 61.614 62.100 0.092 0.000 1.011 155 T CB 1.651 70.557 68.868 0.064 0.000 1.195 155 T HN 1.109 nan 8.240 nan 0.000 0.540 156 G N 0.068 108.908 108.800 0.067 0.000 2.153 156 G HA2 -0.231 3.761 3.960 0.053 0.000 0.252 156 G HA3 -0.231 3.761 3.960 0.053 0.000 0.252 156 G C 0.729 175.664 174.900 0.058 0.000 0.994 156 G CA 0.480 45.613 45.100 0.055 0.000 0.698 156 G HN 0.796 nan 8.290 nan 0.000 0.521 157 L N -0.419 120.846 121.223 0.071 0.000 2.017 157 L HA 0.151 4.522 4.340 0.053 0.000 0.208 157 L C 2.491 179.392 176.870 0.052 0.000 1.073 157 L CA 1.482 56.363 54.840 0.069 0.000 0.745 157 L CB -1.084 41.026 42.059 0.084 0.000 0.894 157 L HN 0.558 nan 8.230 nan 0.000 0.432 158 A N 0.000 122.848 122.820 0.047 0.000 2.254 158 A HA 0.000 4.352 4.320 0.053 0.000 0.244 158 A CA 0.000 52.056 52.037 0.032 0.000 0.836 158 A CB 0.000 19.015 19.000 0.025 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486