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 1lo3_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVKPGGSLKL ScAASGFSFR NYGMSWVRQT PEKRLEWVAS DATA SEQUENCE ISYXXXGGLI YYPDSIKGRF TISRDIAQNI LYLQMSSLRS EDTAMYHcIR DATA SEQUENCE GDSVWFTFWG QGTLVTVSAA KTTAPSVYPL APVCGDTTGS SVTLGcLVKG DATA SEQUENCE YFPEPVTLTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVT SSTWPSQSIT DATA SEQUENCE cNVAHPASST QVDKKIEPRG P 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.556 176.600 -0.073 0.000 1.382 1 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 1 E CB 0.000 29.679 29.700 -0.036 0.000 0.812 2 V N 3.380 123.203 119.914 -0.153 0.000 2.655 2 V HA 0.196 4.316 4.120 0.000 0.000 0.300 2 V C 0.145 176.168 176.094 -0.119 0.000 1.044 2 V CA 0.396 62.595 62.300 -0.167 0.000 1.095 2 V CB 0.494 32.035 31.823 -0.470 0.000 0.952 2 V HN 0.607 nan 8.190 nan 0.000 0.485 3 K N 5.185 125.667 120.400 0.136 0.000 2.508 3 K HA 0.729 5.049 4.320 0.000 0.000 0.260 3 K C -1.572 175.277 176.600 0.414 0.000 0.949 3 K CA -0.863 55.606 56.287 0.303 0.000 0.834 3 K CB 2.771 35.361 32.500 0.151 0.000 1.365 3 K HN 0.401 nan 8.250 nan 0.000 0.437 4 L N 2.081 123.541 121.223 0.396 0.000 2.491 4 L HA 0.391 4.731 4.340 0.000 0.000 0.267 4 L C -1.253 175.689 176.870 0.120 0.000 0.971 4 L CA -0.980 54.003 54.840 0.238 0.000 0.857 4 L CB 2.050 44.223 42.059 0.190 0.000 1.226 4 L HN 0.269 nan 8.230 nan 0.000 0.408 5 V N 2.113 122.079 119.914 0.086 0.000 2.407 5 V HA 0.348 4.468 4.120 0.000 0.000 0.291 5 V C -0.288 175.847 176.094 0.068 0.000 1.018 5 V CA -0.727 61.615 62.300 0.070 0.000 0.842 5 V CB 1.824 33.686 31.823 0.066 0.000 0.996 5 V HN 0.623 nan 8.190 nan 0.000 0.426 6 E N 2.825 123.072 120.200 0.079 0.000 2.301 6 E HA 0.680 5.030 4.350 0.000 0.000 0.275 6 E C -0.005 176.668 176.600 0.121 0.000 1.030 6 E CA -0.167 56.316 56.400 0.138 0.000 0.852 6 E CB 1.481 31.293 29.700 0.187 0.000 1.060 6 E HN 0.848 nan 8.360 nan 0.000 0.401 7 S N 0.249 116.032 115.700 0.139 0.000 2.651 7 S HA 0.787 5.257 4.470 0.000 0.000 0.279 7 S C 0.730 175.378 174.600 0.080 0.000 1.148 7 S CA -0.468 57.787 58.200 0.092 0.000 0.837 7 S CB 1.689 64.938 63.200 0.081 0.000 1.138 7 S HN 0.892 nan 8.310 nan 0.000 0.478 8 G N -0.347 108.476 108.800 0.037 0.000 2.213 8 G HA2 -0.024 3.936 3.960 0.000 0.000 0.236 8 G HA3 -0.024 3.936 3.960 0.000 0.000 0.236 8 G C 0.646 175.518 174.900 -0.046 0.000 0.991 8 G CA 0.050 45.148 45.100 -0.003 0.000 0.629 8 G HN 1.561 nan 8.290 nan 0.000 0.517 9 G N 0.085 108.866 108.800 -0.031 0.000 2.554 9 G HA2 0.676 4.636 3.960 0.000 0.000 0.238 9 G HA3 0.676 4.636 3.960 0.000 0.000 0.238 9 G C 0.602 175.482 174.900 -0.034 0.000 1.259 9 G CA 1.127 46.198 45.100 -0.047 0.000 0.843 9 G HN 1.725 nan 8.290 nan 0.000 0.582 10 G N -0.532 108.247 108.800 -0.034 0.000 2.323 10 G HA2 0.478 4.438 3.960 0.000 0.000 0.291 10 G HA3 0.478 4.438 3.960 0.000 0.000 0.291 10 G C -1.654 173.249 174.900 0.005 0.000 1.278 10 G CA -0.653 44.438 45.100 -0.014 0.000 0.860 10 G HN 1.163 nan 8.290 nan 0.000 0.504 11 L N 0.679 121.918 121.223 0.027 0.000 2.276 11 L HA 0.815 5.155 4.340 0.000 0.000 0.286 11 L C -0.243 176.656 176.870 0.049 0.000 1.061 11 L CA -0.727 54.157 54.840 0.073 0.000 0.807 11 L CB 1.321 43.455 42.059 0.125 0.000 1.177 11 L HN 0.888 nan 8.230 nan 0.000 0.429 12 V N 6.146 126.088 119.914 0.046 0.000 2.623 12 V HA 0.457 4.577 4.120 0.000 0.000 0.304 12 V C -0.536 175.573 176.094 0.025 0.000 1.054 12 V CA -0.797 61.513 62.300 0.016 0.000 0.882 12 V CB 1.826 33.633 31.823 -0.027 0.000 1.002 12 V HN 0.920 nan 8.190 nan 0.000 0.424 13 K N 6.346 126.754 120.400 0.013 0.000 2.319 13 K HA 0.424 4.744 4.320 0.000 0.000 0.265 13 K C -2.618 173.980 176.600 -0.003 0.000 1.000 13 K CA -1.254 55.033 56.287 0.001 0.000 0.943 13 K CB -0.114 32.381 32.500 -0.009 0.000 0.950 13 K HN 0.409 nan 8.250 nan 0.000 0.485 14 P HA -0.105 nan 4.420 nan 0.000 0.267 14 P C 0.841 178.136 177.300 -0.007 0.000 1.201 14 P CA 1.280 64.377 63.100 -0.004 0.000 0.775 14 P CB 0.465 32.156 31.700 -0.015 0.000 0.854 15 G N 0.887 109.686 108.800 -0.001 0.000 2.609 15 G HA2 -0.265 3.696 3.960 0.000 0.000 0.235 15 G HA3 -0.265 3.696 3.960 0.000 0.000 0.235 15 G C 0.866 175.763 174.900 -0.006 0.000 1.177 15 G CA 0.285 45.382 45.100 -0.005 0.000 0.707 15 G HN 0.913 nan 8.290 nan 0.000 0.513 16 G N 0.014 108.807 108.800 -0.011 0.000 2.714 16 G HA2 0.397 4.357 3.960 0.000 0.000 0.278 16 G HA3 0.397 4.357 3.960 0.000 0.000 0.278 16 G C 0.240 175.122 174.900 -0.029 0.000 1.288 16 G CA 1.175 46.263 45.100 -0.020 0.000 1.027 16 G HN 1.318 nan 8.290 nan 0.000 0.607 17 S N -1.447 114.225 115.700 -0.047 0.000 2.568 17 S HA 0.680 5.150 4.470 0.000 0.000 0.293 17 S C -1.052 173.483 174.600 -0.107 0.000 1.089 17 S CA -0.413 57.742 58.200 -0.076 0.000 0.945 17 S CB 1.859 65.018 63.200 -0.068 0.000 1.077 17 S HN 0.691 nan 8.310 nan 0.000 0.485 18 L N 2.065 123.188 121.223 -0.167 0.000 2.505 18 L HA 0.582 4.922 4.340 0.000 0.000 0.259 18 L C -1.423 175.297 176.870 -0.249 0.000 0.952 18 L CA -0.312 54.412 54.840 -0.194 0.000 0.840 18 L CB 1.897 43.818 42.059 -0.229 0.000 1.358 18 L HN 0.634 nan 8.230 nan 0.000 0.409 19 K N 4.881 125.166 120.400 -0.192 0.000 2.358 19 K HA 0.658 4.978 4.320 0.000 0.000 0.260 19 K C -1.735 174.781 176.600 -0.140 0.000 0.956 19 K CA -0.570 55.612 56.287 -0.176 0.000 0.834 19 K CB 1.049 33.480 32.500 -0.115 0.000 1.102 19 K HN 0.705 nan 8.250 nan 0.000 0.431 20 L N 2.504 123.609 121.223 -0.197 0.000 2.322 20 L HA 0.438 4.778 4.340 0.000 0.000 0.279 20 L C -0.199 176.788 176.870 0.195 0.000 1.036 20 L CA -0.760 54.012 54.840 -0.113 0.000 0.807 20 L CB 1.999 43.790 42.059 -0.446 0.000 1.226 20 L HN 0.662 nan 8.230 nan 0.000 0.433 21 S N 0.548 116.429 115.700 0.302 0.000 2.600 21 S HA 0.550 5.020 4.470 0.000 0.000 0.300 21 S C -1.122 173.656 174.600 0.298 0.000 1.087 21 S CA -0.578 57.815 58.200 0.322 0.000 0.965 21 S CB 2.187 65.547 63.200 0.268 0.000 1.089 21 S HN 0.720 nan 8.310 nan 0.000 0.496 22 c N 2.626 121.296 118.600 0.118 0.000 2.781 22 c HA 0.733 5.303 4.570 0.000 0.000 0.348 22 c C -0.077 174.025 174.090 0.020 0.000 1.051 22 c CA -0.551 55.803 56.329 0.041 0.000 1.347 22 c CB -1.204 41.211 42.510 -0.159 0.000 1.846 22 c HN 0.975 nan 8.230 nan 0.000 0.473 23 A N 4.499 127.335 122.820 0.025 0.000 2.354 23 A HA 0.720 5.040 4.320 0.000 0.000 0.281 23 A C 0.524 178.108 177.584 -0.000 0.000 1.174 23 A CA 0.497 52.532 52.037 -0.003 0.000 0.828 23 A CB 0.296 19.296 19.000 0.000 0.000 1.099 23 A HN 1.832 nan 8.150 nan 0.000 0.516 24 A N 2.629 125.397 122.820 -0.087 0.000 2.294 24 A HA 0.876 5.196 4.320 0.000 0.000 0.330 24 A C 0.238 177.630 177.584 -0.321 0.000 1.133 24 A CA -0.401 51.542 52.037 -0.157 0.000 0.836 24 A CB 1.053 19.853 19.000 -0.333 0.000 1.190 24 A HN 1.037 nan 8.150 nan 0.000 0.492 25 S N -1.612 113.927 115.700 -0.267 0.000 2.570 25 S HA 0.676 5.146 4.470 0.000 0.000 0.270 25 S C 0.553 175.065 174.600 -0.147 0.000 1.149 25 S CA 0.235 58.292 58.200 -0.239 0.000 0.837 25 S CB 1.653 64.795 63.200 -0.096 0.000 1.124 25 S HN 2.454 nan 8.310 nan 0.000 0.465 26 G N 0.480 109.204 108.800 -0.126 0.000 2.253 26 G HA2 -0.210 3.750 3.960 0.000 0.000 0.251 26 G HA3 -0.210 3.750 3.960 0.000 0.000 0.251 26 G C -0.154 174.785 174.900 0.066 0.000 0.998 26 G CA 0.905 45.996 45.100 -0.015 0.000 0.621 26 G HN 1.430 nan 8.290 nan 0.000 0.524 27 F N -0.995 118.862 119.950 -0.155 0.000 2.923 27 F HA 0.874 5.401 4.527 0.000 0.000 0.323 27 F C -0.413 175.327 175.800 -0.099 0.000 1.189 27 F CA -1.013 56.914 58.000 -0.122 0.000 0.930 27 F CB 1.130 39.961 39.000 -0.280 0.000 1.414 27 F HN 0.507 nan 8.300 nan 0.000 0.496 28 S N -0.033 115.740 115.700 0.123 0.000 2.536 28 S HA 0.554 5.024 4.470 0.000 0.000 0.298 28 S C 0.014 174.844 174.600 0.384 0.000 1.083 28 S CA -0.539 57.661 58.200 0.001 0.000 0.995 28 S CB 0.736 63.981 63.200 0.076 0.000 1.058 28 S HN 0.529 nan 8.310 nan 0.000 0.488 29 F N 2.630 122.702 119.950 0.203 0.000 2.186 29 F HA 0.172 4.699 4.527 0.000 0.000 0.299 29 F C 2.352 178.318 175.800 0.277 0.000 1.090 29 F CA 0.801 58.977 58.000 0.293 0.000 1.307 29 F CB -0.639 38.466 39.000 0.175 0.000 1.019 29 F HN 0.603 nan 8.300 nan 0.000 0.489 30 R N 0.152 120.880 120.500 0.381 0.000 2.355 30 R HA -0.123 4.217 4.340 0.000 0.000 0.219 30 R C 0.981 177.396 176.300 0.191 0.000 1.107 30 R CA 0.944 57.210 56.100 0.277 0.000 1.021 30 R CB -0.283 30.121 30.300 0.174 0.000 0.852 30 R HN 0.300 nan 8.270 nan 0.000 0.475 31 N N -1.372 117.436 118.700 0.180 0.000 2.181 31 N HA 0.051 4.791 4.740 0.000 0.000 0.207 31 N C -0.863 174.380 175.510 -0.446 0.000 1.182 31 N CA 0.357 53.305 53.050 -0.169 0.000 0.893 31 N CB 0.873 39.264 38.487 -0.161 0.000 1.032 31 N HN 0.047 nan 8.380 nan 0.000 0.513 32 Y N -0.059 120.392 120.300 0.252 0.000 2.512 32 Y HA 0.565 5.115 4.550 0.000 0.000 0.348 32 Y C 0.783 176.813 175.900 0.218 0.000 0.990 32 Y CA -1.252 56.963 58.100 0.192 0.000 1.033 32 Y CB 1.539 40.067 38.460 0.112 0.000 1.259 32 Y HN -0.186 nan 8.280 nan 0.000 0.461 33 G N 1.605 110.549 108.800 0.240 0.000 2.476 33 G HA2 0.508 4.468 3.960 0.000 0.000 0.269 33 G HA3 0.508 4.468 3.960 0.000 0.000 0.269 33 G C -1.029 173.964 174.900 0.155 0.000 1.195 33 G CA -0.325 44.861 45.100 0.143 0.000 0.843 33 G HN 0.393 nan 8.290 nan 0.000 0.545 34 M N 0.510 120.180 119.600 0.116 0.000 2.518 34 M HA 0.615 5.095 4.480 0.000 0.000 0.300 34 M C -0.284 176.097 176.300 0.135 0.000 1.175 34 M CA -0.416 54.917 55.300 0.054 0.000 0.890 34 M CB 2.433 34.944 32.600 -0.148 0.000 1.710 34 M HN 0.500 nan 8.290 nan 0.000 0.453 35 S N 0.905 116.660 115.700 0.093 0.000 2.651 35 S HA 0.750 5.220 4.470 0.000 0.000 0.279 35 S C -2.059 172.520 174.600 -0.036 0.000 1.148 35 S CA -0.721 57.622 58.200 0.237 0.000 0.837 35 S CB 1.355 64.898 63.200 0.571 0.000 1.138 35 S HN 0.655 nan 8.310 nan 0.000 0.478 36 W N 0.909 122.254 121.300 0.075 0.000 2.739 36 W HA 0.718 5.378 4.660 0.000 0.000 0.331 36 W C -1.137 175.328 176.519 -0.090 0.000 1.049 36 W CA -0.468 56.877 57.345 0.000 0.000 1.234 36 W CB 1.563 31.080 29.460 0.095 0.000 1.404 36 W HN 0.375 nan 8.180 nan 0.000 0.477 37 V N 3.988 123.922 119.914 0.033 0.000 2.789 37 V HA 0.609 4.729 4.120 0.000 0.000 0.311 37 V C -0.421 175.684 176.094 0.018 0.000 1.073 37 V CA -1.353 60.884 62.300 -0.106 0.000 0.921 37 V CB 2.074 33.566 31.823 -0.553 0.000 1.009 37 V HN 0.559 nan 8.190 nan 0.000 0.426 38 R N 2.989 123.449 120.500 -0.066 0.000 2.670 38 R HA 0.754 5.094 4.340 0.000 0.000 0.289 38 R C -0.879 175.406 176.300 -0.025 0.000 0.965 38 R CA -0.832 55.142 56.100 -0.210 0.000 0.899 38 R CB 2.181 32.032 30.300 -0.748 0.000 1.173 38 R HN 0.675 nan 8.270 nan 0.000 0.456 39 Q N 2.615 122.448 119.800 0.054 0.000 2.368 39 Q HA 0.191 4.531 4.340 0.000 0.000 0.263 39 Q C -0.590 175.438 176.000 0.046 0.000 1.009 39 Q CA -0.630 55.222 55.803 0.082 0.000 0.818 39 Q CB 1.651 30.478 28.738 0.147 0.000 1.239 39 Q HN 0.828 nan 8.270 nan 0.000 0.464 40 T N 1.195 115.771 114.554 0.037 0.000 2.766 40 T HA 0.225 4.575 4.350 0.000 0.000 0.295 40 T C -1.794 172.945 174.700 0.065 0.000 1.024 40 T CA -1.212 60.917 62.100 0.049 0.000 1.018 40 T CB 0.578 69.475 68.868 0.048 0.000 1.002 40 T HN 0.432 nan 8.240 nan 0.000 0.532 41 P HA -0.117 nan 4.420 nan 0.000 0.216 41 P C 1.215 178.558 177.300 0.072 0.000 1.150 41 P CA 0.976 64.126 63.100 0.084 0.000 0.843 41 P CB -0.010 31.754 31.700 0.107 0.000 0.787 42 E N -0.677 119.561 120.200 0.063 0.000 2.512 42 E HA -0.048 4.302 4.350 0.000 0.000 0.195 42 E C 0.278 176.906 176.600 0.046 0.000 1.083 42 E CA 0.294 56.726 56.400 0.054 0.000 0.873 42 E CB -0.541 29.187 29.700 0.047 0.000 0.897 42 E HN 0.148 nan 8.360 nan 0.000 0.514 43 K N 0.272 120.700 120.400 0.048 0.000 3.291 43 K HA -0.205 4.115 4.320 0.000 0.000 0.290 43 K C 0.077 176.699 176.600 0.037 0.000 1.235 43 K CA 0.552 56.863 56.287 0.040 0.000 0.848 43 K CB -2.074 30.444 32.500 0.030 0.000 1.295 43 K HN 0.376 nan 8.250 nan 0.000 0.497 44 R N 0.918 121.444 120.500 0.042 0.000 2.349 44 R HA 0.429 4.769 4.340 0.000 0.000 0.299 44 R C -0.128 176.204 176.300 0.053 0.000 1.027 44 R CA -0.545 55.581 56.100 0.044 0.000 0.958 44 R CB 0.641 30.967 30.300 0.043 0.000 1.047 44 R HN 0.095 nan 8.270 nan 0.000 0.468 45 L N 4.391 125.653 121.223 0.065 0.000 2.264 45 L HA 0.348 4.688 4.340 0.000 0.000 0.289 45 L C -0.303 176.626 176.870 0.099 0.000 1.044 45 L CA -0.144 54.751 54.840 0.092 0.000 0.807 45 L CB 1.448 43.582 42.059 0.126 0.000 1.192 45 L HN 0.644 nan 8.230 nan 0.000 0.425 46 E N 2.464 122.716 120.200 0.087 0.000 2.248 46 E HA 0.176 4.526 4.350 0.000 0.000 0.267 46 E C -1.451 175.233 176.600 0.141 0.000 0.877 46 E CA -0.800 55.664 56.400 0.108 0.000 0.759 46 E CB 2.326 32.063 29.700 0.062 0.000 1.182 46 E HN 0.395 nan 8.360 nan 0.000 0.418 47 W N 4.185 125.486 121.300 0.002 0.000 2.238 47 W HA 0.233 4.893 4.660 0.000 0.000 0.321 47 W C -0.358 176.208 176.519 0.079 0.000 1.293 47 W CA -0.139 57.209 57.345 0.005 0.000 1.204 47 W CB 0.702 30.177 29.460 0.025 0.000 1.167 47 W HN 0.344 nan 8.180 nan 0.000 0.553 48 V N 4.392 124.100 119.914 -0.343 0.000 2.743 48 V HA 0.526 4.647 4.120 0.000 0.000 0.237 48 V C 0.688 176.453 176.094 -0.549 0.000 1.113 48 V CA 0.949 63.080 62.300 -0.281 0.000 1.141 48 V CB -0.596 31.303 31.823 0.127 0.000 0.873 48 V HN 0.765 nan 8.190 nan 0.000 0.486 49 A N -0.200 122.369 122.820 -0.420 0.000 2.597 49 A HA 0.735 5.055 4.320 0.000 0.000 0.292 49 A C -0.913 176.861 177.584 0.317 0.000 1.057 49 A CA 0.211 52.151 52.037 -0.162 0.000 0.674 49 A CB 1.452 20.566 19.000 0.190 0.000 1.278 49 A HN 0.571 nan 8.150 nan 0.000 0.416 50 S N -0.044 115.920 115.700 0.439 0.000 2.541 50 S HA 0.778 5.248 4.470 0.000 0.000 0.271 50 S C -1.001 173.822 174.600 0.373 0.000 1.133 50 S CA -0.474 58.043 58.200 0.528 0.000 0.876 50 S CB 1.452 65.144 63.200 0.819 0.000 1.105 50 S HN 1.776 nan 8.310 nan 0.000 0.470 51 I N 2.547 123.268 120.570 0.252 0.000 2.466 51 I HA 0.539 4.709 4.170 0.000 0.000 0.289 51 I C 0.253 176.445 176.117 0.124 0.000 1.026 51 I CA -0.357 61.031 61.300 0.146 0.000 1.078 51 I CB 1.992 40.021 38.000 0.049 0.000 1.249 51 I HN 1.029 nan 8.210 nan 0.000 0.429 52 S N 6.048 121.811 115.700 0.105 0.000 2.596 52 S HA 0.206 4.676 4.470 0.000 0.000 0.260 52 S C 0.066 174.635 174.600 -0.051 0.000 1.336 52 S CA -0.363 57.824 58.200 -0.022 0.000 0.993 52 S CB 0.521 63.631 63.200 -0.150 0.000 0.923 52 S HN 0.580 nan 8.310 nan 0.000 0.567 58 G N -0.370 108.398 108.800 -0.054 0.000 2.218 58 G HA2 -0.123 3.837 3.960 0.000 0.000 0.216 58 G HA3 -0.123 3.837 3.960 0.000 0.000 0.216 58 G C 0.197 175.064 174.900 -0.055 0.000 0.994 58 G CA -0.011 45.075 45.100 -0.023 0.000 0.637 58 G HN 0.689 nan 8.290 nan 0.000 0.505 59 L N 1.717 122.892 121.223 -0.080 0.000 2.513 59 L HA 0.483 4.823 4.340 0.000 0.000 0.272 59 L C 0.907 177.662 176.870 -0.192 0.000 1.187 59 L CA 0.479 55.235 54.840 -0.140 0.000 0.895 59 L CB 0.608 42.636 42.059 -0.051 0.000 1.147 59 L HN 0.235 nan 8.230 nan 0.000 0.483 60 I N 3.897 124.222 120.570 -0.407 0.000 2.460 60 I HA 0.359 4.529 4.170 0.000 0.000 0.298 60 I C -1.037 174.640 176.117 -0.733 0.000 0.989 60 I CA -0.766 60.286 61.300 -0.413 0.000 1.173 60 I CB 1.420 39.215 38.000 -0.342 0.000 1.338 60 I HN 0.386 nan 8.210 nan 0.000 0.456 61 Y N 4.635 124.837 120.300 -0.163 0.000 2.386 61 Y HA 0.523 5.073 4.550 0.000 0.000 0.334 61 Y C -0.999 174.823 175.900 -0.130 0.000 1.002 61 Y CA -0.766 57.362 58.100 0.048 0.000 1.068 61 Y CB 1.464 40.167 38.460 0.406 0.000 1.203 61 Y HN 0.324 nan 8.280 nan 0.000 0.443 62 Y N 3.255 123.662 120.300 0.179 0.000 2.536 62 Y HA 0.632 5.182 4.550 0.000 0.000 0.347 62 Y C -2.355 173.453 175.900 -0.154 0.000 1.000 62 Y CA -2.510 55.468 58.100 -0.203 0.000 1.051 62 Y CB 2.325 40.709 38.460 -0.125 0.000 1.259 62 Y HN 0.349 nan 8.280 nan 0.000 0.468 63 P HA 0.135 nan 4.420 nan 0.000 0.282 63 P C -0.393 176.924 177.300 0.029 0.000 1.259 63 P CA -0.302 62.838 63.100 0.067 0.000 0.826 63 P CB 1.527 33.238 31.700 0.018 0.000 1.064 64 D N 0.211 120.646 120.400 0.058 0.000 2.182 64 D HA -0.147 4.493 4.640 0.000 0.000 0.201 64 D C 1.907 178.167 176.300 -0.066 0.000 0.986 64 D CA 1.886 55.889 54.000 0.006 0.000 0.847 64 D CB -0.387 40.425 40.800 0.021 0.000 0.942 64 D HN 0.459 nan 8.370 nan 0.000 0.467 65 S N -0.042 115.611 115.700 -0.078 0.000 2.399 65 S HA -0.128 4.342 4.470 0.000 0.000 0.231 65 S C 1.922 176.370 174.600 -0.253 0.000 1.022 65 S CA 0.582 58.702 58.200 -0.133 0.000 0.983 65 S CB -0.139 63.000 63.200 -0.101 0.000 0.803 65 S HN 0.084 nan 8.310 nan 0.000 0.480 66 I N 1.212 121.606 120.570 -0.294 0.000 3.035 66 I HA 0.262 4.432 4.170 0.000 0.000 0.271 66 I C 1.076 176.889 176.117 -0.507 0.000 1.190 66 I CA -0.147 60.857 61.300 -0.493 0.000 1.472 66 I CB -0.272 37.482 38.000 -0.410 0.000 1.116 66 I HN 0.218 nan 8.210 nan 0.000 0.443 67 K N 0.967 121.154 120.400 -0.356 0.000 2.491 67 K HA 0.127 4.447 4.320 0.000 0.000 0.279 67 K C 1.229 177.622 176.600 -0.344 0.000 1.026 67 K CA 1.150 57.206 56.287 -0.385 0.000 1.070 67 K CB -0.070 32.370 32.500 -0.099 0.000 0.887 67 K HN 0.416 nan 8.250 nan 0.000 0.481 68 G N 4.282 112.848 108.800 -0.390 0.000 2.336 68 G HA2 -0.323 3.637 3.960 0.000 0.000 0.233 68 G HA3 -0.323 3.637 3.960 0.000 0.000 0.233 68 G C 1.017 175.786 174.900 -0.219 0.000 1.053 68 G CA 0.388 45.346 45.100 -0.237 0.000 0.625 68 G HN 0.708 nan 8.290 nan 0.000 0.511 69 R N -0.844 119.483 120.500 -0.289 0.000 2.087 69 R HA 0.364 4.704 4.340 0.000 0.000 0.216 69 R C 0.654 176.964 176.300 0.017 0.000 1.114 69 R CA 0.794 56.771 56.100 -0.205 0.000 1.002 69 R CB 0.027 30.095 30.300 -0.388 0.000 0.903 69 R HN 0.308 nan 8.270 nan 0.000 0.445 70 F N 0.590 120.358 119.950 -0.303 0.000 2.497 70 F HA 0.426 4.953 4.527 0.000 0.000 0.331 70 F C 0.184 175.792 175.800 -0.322 0.000 1.060 70 F CA -1.316 56.519 58.000 -0.275 0.000 0.989 70 F CB 1.651 40.510 39.000 -0.235 0.000 1.245 70 F HN -0.279 nan 8.300 nan 0.000 0.486 71 T N 3.276 117.872 114.554 0.069 0.000 3.031 71 T HA 0.503 4.853 4.350 0.000 0.000 0.305 71 T C -0.445 174.386 174.700 0.218 0.000 0.985 71 T CA -0.498 61.697 62.100 0.157 0.000 1.008 71 T CB 0.990 69.906 68.868 0.080 0.000 1.005 71 T HN 0.458 nan 8.240 nan 0.000 0.444 72 I N 1.359 122.156 120.570 0.378 0.000 2.440 72 I HA 0.856 5.026 4.170 0.000 0.000 0.294 72 I C 0.162 176.422 176.117 0.240 0.000 0.995 72 I CA -0.405 61.072 61.300 0.296 0.000 1.306 72 I CB 1.269 39.457 38.000 0.313 0.000 1.407 72 I HN 0.624 nan 8.210 nan 0.000 0.501 73 S N 4.781 120.640 115.700 0.266 0.000 2.705 73 S HA 0.819 5.289 4.470 0.000 0.000 0.280 73 S C -0.810 173.947 174.600 0.262 0.000 1.174 73 S CA -1.190 57.152 58.200 0.237 0.000 0.823 73 S CB 2.120 65.462 63.200 0.236 0.000 1.162 73 S HN 1.021 nan 8.310 nan 0.000 0.487 74 R N -0.199 120.444 120.500 0.237 0.000 2.594 74 R HA 0.514 4.854 4.340 0.000 0.000 0.265 74 R C -2.382 174.093 176.300 0.291 0.000 1.070 74 R CA -0.601 55.606 56.100 0.179 0.000 0.909 74 R CB 1.437 31.690 30.300 -0.078 0.000 1.243 74 R HN 0.582 nan 8.270 nan 0.000 0.455 75 D N 4.355 124.959 120.400 0.341 0.000 2.467 75 D HA 0.237 4.877 4.640 0.000 0.000 0.220 75 D C 1.093 177.572 176.300 0.297 0.000 1.103 75 D CA -0.477 53.709 54.000 0.311 0.000 0.886 75 D CB 0.843 41.836 40.800 0.321 0.000 1.025 75 D HN 0.654 nan 8.370 nan 0.000 0.514 76 I N 2.250 122.988 120.570 0.280 0.000 2.286 76 I HA -0.254 3.916 4.170 0.000 0.000 0.248 76 I C 2.394 178.561 176.117 0.084 0.000 1.115 76 I CA 0.761 62.217 61.300 0.260 0.000 1.392 76 I CB -0.065 38.067 38.000 0.221 0.000 1.065 76 I HN 0.357 nan 8.210 nan 0.000 0.418 77 A N 0.486 123.353 122.820 0.079 0.000 1.851 77 A HA -0.253 4.067 4.320 0.000 0.000 0.216 77 A C 2.170 179.746 177.584 -0.013 0.000 1.195 77 A CA 1.615 53.670 52.037 0.030 0.000 0.622 77 A CB -0.678 18.350 19.000 0.047 0.000 0.831 77 A HN 0.477 nan 8.150 nan 0.000 0.444 78 Q N -1.293 118.514 119.800 0.012 0.000 2.444 78 Q HA 0.047 4.387 4.340 0.000 0.000 0.206 78 Q C -0.322 175.617 176.000 -0.101 0.000 0.948 78 Q CA 0.087 55.877 55.803 -0.021 0.000 0.946 78 Q CB -0.004 28.756 28.738 0.036 0.000 1.027 78 Q HN 0.681 nan 8.270 nan 0.000 0.513 79 N N 0.790 119.393 118.700 -0.161 0.000 2.667 79 N HA -0.186 4.554 4.740 0.000 0.000 0.263 79 N C -1.698 173.630 175.510 -0.303 0.000 1.038 79 N CA 0.527 53.283 53.050 -0.490 0.000 0.749 79 N CB -0.795 37.271 38.487 -0.702 0.000 0.892 79 N HN 0.248 nan 8.380 nan 0.000 0.546 80 I N 0.395 121.028 120.570 0.106 0.000 2.582 80 I HA 0.406 4.576 4.170 0.000 0.000 0.292 80 I C -0.301 175.819 176.117 0.004 0.000 1.066 80 I CA -1.025 60.288 61.300 0.022 0.000 1.053 80 I CB 1.728 39.613 38.000 -0.192 0.000 1.241 80 I HN 0.026 nan 8.210 nan 0.000 0.421 81 L N 6.472 127.650 121.223 -0.076 0.000 2.322 81 L HA 0.597 4.937 4.340 0.000 0.000 0.279 81 L C -1.388 175.396 176.870 -0.143 0.000 1.036 81 L CA 0.052 54.797 54.840 -0.159 0.000 0.807 81 L CB 0.929 42.880 42.059 -0.180 0.000 1.226 81 L HN 0.347 nan 8.230 nan 0.000 0.433 82 Y N 4.075 124.604 120.300 0.382 0.000 2.633 82 Y HA 0.749 5.299 4.550 0.000 0.000 0.339 82 Y C -0.955 175.109 175.900 0.273 0.000 1.045 82 Y CA -0.996 57.307 58.100 0.338 0.000 1.098 82 Y CB 1.806 40.355 38.460 0.148 0.000 1.296 82 Y HN 0.451 nan 8.280 nan 0.000 0.494 83 L N 2.090 123.335 121.223 0.038 0.000 2.620 83 L HA 0.378 4.718 4.340 0.000 0.000 0.261 83 L C -1.610 175.026 176.870 -0.390 0.000 0.978 83 L CA -0.524 54.063 54.840 -0.422 0.000 0.897 83 L CB 1.287 42.496 42.059 -1.417 0.000 1.207 83 L HN 0.515 nan 8.230 nan 0.000 0.425 84 Q N 5.298 124.965 119.800 -0.222 0.000 2.294 84 Q HA 0.514 4.854 4.340 0.000 0.000 0.257 84 Q C -0.983 174.827 176.000 -0.317 0.000 0.955 84 Q CA 0.181 55.849 55.803 -0.225 0.000 0.936 84 Q CB 1.649 30.322 28.738 -0.108 0.000 1.188 84 Q HN 0.671 nan 8.270 nan 0.000 0.420 85 M N 1.524 120.857 119.600 -0.446 0.000 2.311 85 M HA 0.455 4.935 4.480 0.000 0.000 0.325 85 M C -0.124 176.091 176.300 -0.142 0.000 1.061 85 M CA -0.493 54.470 55.300 -0.563 0.000 0.957 85 M CB 2.069 33.993 32.600 -1.126 0.000 1.646 85 M HN 0.632 nan 8.290 nan 0.000 0.434 86 S N -0.031 115.748 115.700 0.131 0.000 2.688 86 S HA 0.662 5.132 4.470 0.000 0.000 0.275 86 S C -0.116 174.562 174.600 0.130 0.000 1.175 86 S CA -0.660 57.585 58.200 0.075 0.000 0.818 86 S CB 1.538 64.751 63.200 0.021 0.000 1.157 86 S HN 0.740 nan 8.310 nan 0.000 0.482 87 S N -0.230 115.496 115.700 0.043 0.000 3.581 87 S HA -0.135 4.335 4.470 0.000 0.000 0.354 87 S C 0.082 174.703 174.600 0.036 0.000 1.059 87 S CA 0.568 58.774 58.200 0.010 0.000 1.060 87 S CB -2.056 61.121 63.200 -0.037 0.000 0.908 87 S HN 0.650 nan 8.310 nan 0.000 0.475 88 L N 0.767 122.036 121.223 0.077 0.000 2.453 88 L HA 0.317 4.657 4.340 0.000 0.000 0.272 88 L C 0.958 177.858 176.870 0.050 0.000 1.182 88 L CA 0.326 55.227 54.840 0.102 0.000 0.858 88 L CB 0.435 42.542 42.059 0.079 0.000 1.120 88 L HN 0.245 nan 8.230 nan 0.000 0.474 89 R N 0.226 120.761 120.500 0.058 0.000 3.006 89 R HA 0.330 4.670 4.340 0.000 0.000 0.235 89 R C 0.986 177.316 176.300 0.050 0.000 1.362 89 R CA -0.192 55.926 56.100 0.031 0.000 1.067 89 R CB 1.001 31.308 30.300 0.011 0.000 1.396 89 R HN 0.624 nan 8.270 nan 0.000 0.504 90 S N -0.449 115.272 115.700 0.034 0.000 2.470 90 S HA -0.050 4.420 4.470 0.000 0.000 0.225 90 S C 0.926 175.567 174.600 0.067 0.000 1.006 90 S CA 0.563 58.791 58.200 0.047 0.000 0.934 90 S CB -0.088 63.123 63.200 0.018 0.000 0.778 90 S HN 0.529 nan 8.310 nan 0.000 0.517 91 E N 1.797 122.031 120.200 0.057 0.000 2.418 91 E HA 0.011 4.361 4.350 0.000 0.000 0.197 91 E C 0.943 177.603 176.600 0.100 0.000 1.026 91 E CA 0.757 57.194 56.400 0.062 0.000 0.862 91 E CB -0.228 29.493 29.700 0.034 0.000 0.799 91 E HN 0.483 nan 8.360 nan 0.000 0.518 92 D N 0.060 120.544 120.400 0.140 0.000 2.355 92 D HA -0.026 4.614 4.640 0.000 0.000 0.218 92 D C -0.005 176.469 176.300 0.291 0.000 1.004 92 D CA 0.521 54.673 54.000 0.253 0.000 0.880 92 D CB -0.034 40.954 40.800 0.314 0.000 0.911 92 D HN 0.005 nan 8.370 nan 0.000 0.528 93 T N 1.382 116.055 114.554 0.199 0.000 2.761 93 T HA 0.422 4.772 4.350 0.000 0.000 0.287 93 T C 0.070 174.884 174.700 0.190 0.000 0.931 93 T CA 0.058 62.278 62.100 0.199 0.000 1.164 93 T CB 0.328 69.291 68.868 0.159 0.000 0.876 93 T HN 0.118 nan 8.240 nan 0.000 0.534 94 A N 4.357 127.324 122.820 0.245 0.000 2.511 94 A HA 0.736 5.056 4.320 0.000 0.000 0.293 94 A C -1.246 176.426 177.584 0.145 0.000 1.098 94 A CA -0.971 51.133 52.037 0.112 0.000 0.643 94 A CB 1.041 19.998 19.000 -0.071 0.000 1.302 94 A HN 0.647 nan 8.150 nan 0.000 0.446 95 M N 1.112 120.737 119.600 0.041 0.000 2.080 95 M HA 0.616 5.097 4.480 0.000 0.000 0.350 95 M C -1.938 174.309 176.300 -0.088 0.000 1.173 95 M CA -0.107 55.210 55.300 0.029 0.000 1.052 95 M CB -0.146 32.478 32.600 0.040 0.000 1.577 95 M HN 0.451 nan 8.290 nan 0.000 0.455 96 Y N 4.852 125.121 120.300 -0.051 0.000 2.326 96 Y HA 0.409 4.959 4.550 0.000 0.000 0.337 96 Y C 0.008 175.948 175.900 0.067 0.000 1.023 96 Y CA -0.193 57.965 58.100 0.096 0.000 1.143 96 Y CB 0.631 39.147 38.460 0.092 0.000 1.183 96 Y HN 0.522 nan 8.280 nan 0.000 0.485 97 H N 2.362 121.625 119.070 0.323 0.000 2.495 97 H HA 0.438 4.995 4.556 0.000 0.000 0.348 97 H C -0.554 174.706 175.328 -0.115 0.000 1.113 97 H CA -0.963 55.164 56.048 0.133 0.000 1.195 97 H CB 1.459 31.288 29.762 0.111 0.000 1.521 97 H HN 0.772 nan 8.280 nan 0.000 0.509 98 c N 2.908 121.314 118.600 -0.323 0.000 2.370 98 c HA 0.836 5.406 4.570 0.000 0.000 0.354 98 c C 0.359 174.180 174.090 -0.448 0.000 1.218 98 c CA -0.799 55.068 56.329 -0.771 0.000 2.154 98 c CB -0.710 41.140 42.510 -1.101 0.000 2.391 98 c HN 0.643 nan 8.230 nan 0.000 0.540 99 I N 1.312 121.632 120.570 -0.417 0.000 2.722 99 I HA 0.538 4.708 4.170 0.000 0.000 0.295 99 I C -0.259 175.808 176.117 -0.084 0.000 1.161 99 I CA -0.669 60.438 61.300 -0.321 0.000 1.032 99 I CB 1.660 39.302 38.000 -0.597 0.000 1.244 99 I HN 0.727 nan 8.210 nan 0.000 0.421 100 R N 3.036 123.532 120.500 -0.007 0.000 2.295 100 R HA 0.734 5.074 4.340 0.000 0.000 0.324 100 R C -0.500 175.828 176.300 0.047 0.000 0.968 100 R CA -0.329 55.764 56.100 -0.010 0.000 0.837 100 R CB 1.620 31.747 30.300 -0.288 0.000 1.133 100 R HN 0.934 nan 8.270 nan 0.000 0.450 101 G N 1.947 110.799 108.800 0.088 0.000 2.644 101 G HA2 0.301 4.261 3.960 0.000 0.000 0.307 101 G HA3 0.301 4.261 3.960 0.000 0.000 0.307 101 G C -1.384 173.558 174.900 0.069 0.000 1.250 101 G CA -0.597 44.535 45.100 0.053 0.000 0.996 101 G HN 0.568 nan 8.290 nan 0.000 0.489 102 D N 0.092 120.482 120.400 -0.017 0.000 2.373 102 D HA 0.367 5.007 4.640 0.000 0.000 0.227 102 D C 0.577 176.768 176.300 -0.181 0.000 1.091 102 D CA -0.182 53.799 54.000 -0.032 0.000 0.840 102 D CB 1.505 42.299 40.800 -0.009 0.000 1.060 102 D HN 0.145 nan 8.370 nan 0.000 0.502 103 S N 1.286 116.883 115.700 -0.173 0.000 3.266 103 S HA -0.069 4.401 4.470 0.000 0.000 0.245 103 S C 0.404 174.867 174.600 -0.229 0.000 0.992 103 S CA -0.161 57.917 58.200 -0.205 0.000 1.191 103 S CB -0.973 62.220 63.200 -0.011 0.000 1.073 103 S HN 0.369 nan 8.310 nan 0.000 0.504 104 V N 0.640 120.432 119.914 -0.204 0.000 3.155 104 V HA -0.256 3.864 4.120 0.000 0.000 0.265 104 V C 1.423 177.358 176.094 -0.265 0.000 1.657 104 V CA 0.786 62.992 62.300 -0.157 0.000 1.578 104 V CB -0.465 31.337 31.823 -0.034 0.000 0.836 104 V HN 0.711 nan 8.190 nan 0.000 0.451 105 W N 3.195 124.275 121.300 -0.367 0.000 2.380 105 W HA 0.066 4.726 4.660 0.000 0.000 0.317 105 W C 1.353 177.545 176.519 -0.545 0.000 1.196 105 W CA 0.895 57.830 57.345 -0.684 0.000 1.307 105 W CB -0.090 28.544 29.460 -1.377 0.000 1.157 105 W HN 0.592 nan 8.180 nan 0.000 0.483 106 F N 0.295 120.392 119.950 0.243 0.000 2.438 106 F HA 0.229 4.756 4.527 0.000 0.000 0.315 106 F C 1.058 177.016 175.800 0.263 0.000 1.258 106 F CA -0.609 57.465 58.000 0.124 0.000 1.180 106 F CB 0.022 39.076 39.000 0.090 0.000 1.412 106 F HN -0.274 nan 8.300 nan 0.000 0.544 107 T N -0.520 114.213 114.554 0.299 0.000 2.737 107 T HA -0.178 4.172 4.350 0.000 0.000 0.265 107 T C 0.038 174.979 174.700 0.402 0.000 1.038 107 T CA 1.173 63.442 62.100 0.281 0.000 1.144 107 T CB -0.044 68.918 68.868 0.157 0.000 0.866 107 T HN 0.244 nan 8.240 nan 0.000 0.434 108 F N 1.161 121.213 119.950 0.170 0.000 2.499 108 F HA 0.534 5.061 4.527 0.000 0.000 0.333 108 F C -1.824 174.101 175.800 0.209 0.000 1.138 108 F CA -2.587 55.518 58.000 0.176 0.000 0.945 108 F CB 0.989 39.986 39.000 -0.004 0.000 1.181 108 F HN 0.008 nan 8.300 nan 0.000 0.435 109 W N 4.201 125.120 121.300 -0.634 0.000 2.448 109 W HA 0.689 5.350 4.660 0.000 0.000 0.339 109 W C 0.463 176.569 176.519 -0.688 0.000 1.124 109 W CA -0.751 56.286 57.345 -0.513 0.000 1.262 109 W CB 1.227 30.502 29.460 -0.308 0.000 1.251 109 W HN 0.781 nan 8.180 nan 0.000 0.597 110 G N 0.425 109.175 108.800 -0.083 0.000 2.522 110 G HA2 0.345 4.305 3.960 0.000 0.000 0.304 110 G HA3 0.345 4.305 3.960 0.000 0.000 0.304 110 G C 0.015 175.029 174.900 0.189 0.000 1.210 110 G CA -0.504 44.574 45.100 -0.036 0.000 0.960 110 G HN 0.475 nan 8.290 nan 0.000 0.497 111 Q N -0.445 119.435 119.800 0.132 0.000 2.230 111 Q HA 0.355 4.695 4.340 0.000 0.000 0.202 111 Q C 1.324 177.400 176.000 0.127 0.000 0.963 111 Q CA 0.685 56.584 55.803 0.160 0.000 0.866 111 Q CB -0.255 28.535 28.738 0.086 0.000 0.931 111 Q HN 1.362 nan 8.270 nan 0.000 0.452 112 G N -0.742 108.063 108.800 0.009 0.000 2.661 112 G HA2 -0.036 3.924 3.960 0.000 0.000 0.685 112 G HA3 -0.036 3.924 3.960 0.000 0.000 0.685 112 G C -0.796 174.063 174.900 -0.068 0.000 1.298 112 G CA -0.420 44.532 45.100 -0.248 0.000 0.855 112 G HN 0.272 nan 8.290 nan 0.000 0.560 113 T N -0.618 113.925 114.554 -0.019 0.000 2.921 113 T HA 0.563 4.913 4.350 0.000 0.000 0.297 113 T C -0.639 174.105 174.700 0.074 0.000 1.013 113 T CA -0.264 61.863 62.100 0.046 0.000 0.990 113 T CB 1.242 70.162 68.868 0.086 0.000 1.023 113 T HN 1.579 nan 8.240 nan 0.000 0.447 114 L N 6.142 127.398 121.223 0.055 0.000 2.305 114 L HA 0.735 5.075 4.340 0.000 0.000 0.281 114 L C -0.901 176.014 176.870 0.074 0.000 1.085 114 L CA -0.007 54.884 54.840 0.085 0.000 0.813 114 L CB 0.988 43.079 42.059 0.052 0.000 1.157 114 L HN 0.480 nan 8.230 nan 0.000 0.436 115 V N 4.454 124.445 119.914 0.127 0.000 2.448 115 V HA 0.549 4.669 4.120 0.000 0.000 0.295 115 V C -0.176 175.984 176.094 0.109 0.000 1.025 115 V CA -0.415 61.912 62.300 0.044 0.000 0.859 115 V CB 1.926 33.676 31.823 -0.121 0.000 0.988 115 V HN 0.876 nan 8.190 nan 0.000 0.431 116 T N 4.437 119.042 114.554 0.086 0.000 2.809 116 T HA 0.536 4.886 4.350 0.000 0.000 0.284 116 T C -0.554 174.222 174.700 0.126 0.000 0.992 116 T CA -0.385 61.798 62.100 0.137 0.000 0.957 116 T CB 1.566 70.533 68.868 0.166 0.000 0.942 116 T HN 0.318 nan 8.240 nan 0.000 0.439 117 V N 3.085 123.073 119.914 0.123 0.000 2.347 117 V HA 0.824 4.944 4.120 0.000 0.000 0.280 117 V C 0.060 176.201 176.094 0.078 0.000 1.021 117 V CA -0.462 61.889 62.300 0.086 0.000 0.847 117 V CB 1.211 33.076 31.823 0.070 0.000 0.990 117 V HN 0.926 nan 8.190 nan 0.000 0.444 118 S N 3.227 118.959 115.700 0.053 0.000 2.552 118 S HA 0.695 5.165 4.470 0.000 0.000 0.272 118 S C 0.339 174.883 174.600 -0.093 0.000 1.150 118 S CA 0.305 58.483 58.200 -0.037 0.000 0.849 118 S CB 2.017 65.183 63.200 -0.057 0.000 1.113 118 S HN 0.977 nan 8.310 nan 0.000 0.458 119 A N 1.810 124.533 122.820 -0.161 0.000 2.267 119 A HA 0.739 5.059 4.320 0.000 0.000 0.213 119 A C 1.120 178.567 177.584 -0.229 0.000 1.192 119 A CA 0.661 52.611 52.037 -0.145 0.000 0.851 119 A CB -0.687 18.246 19.000 -0.113 0.000 0.881 119 A HN 1.420 nan 8.150 nan 0.000 0.494 120 A N 0.181 122.736 122.820 -0.441 0.000 2.492 120 A HA 0.445 4.765 4.320 0.000 0.000 0.236 120 A C 0.255 177.574 177.584 -0.441 0.000 1.078 120 A CA 0.279 51.942 52.037 -0.624 0.000 0.773 120 A CB 0.081 18.315 19.000 -1.277 0.000 1.023 120 A HN 0.309 nan 8.150 nan 0.000 0.504 121 K N 0.010 120.286 120.400 -0.208 0.000 2.259 121 K HA 0.479 4.799 4.320 0.000 0.000 0.249 121 K C -0.397 176.344 176.600 0.236 0.000 0.942 121 K CA -0.260 56.051 56.287 0.039 0.000 0.816 121 K CB 1.213 33.726 32.500 0.022 0.000 1.155 121 K HN 0.616 nan 8.250 nan 0.000 0.428 122 T N 2.789 117.527 114.554 0.307 0.000 2.750 122 T HA 0.043 4.393 4.350 0.000 0.000 0.277 122 T C -0.458 174.403 174.700 0.269 0.000 0.996 122 T CA 0.577 62.877 62.100 0.333 0.000 1.195 122 T CB -0.352 68.636 68.868 0.199 0.000 0.963 122 T HN 0.495 nan 8.240 nan 0.000 0.516 123 T N 3.078 117.831 114.554 0.331 0.000 2.881 123 T HA 0.580 4.930 4.350 0.000 0.000 0.291 123 T C 0.269 175.091 174.700 0.202 0.000 0.990 123 T CA -0.702 61.529 62.100 0.218 0.000 0.976 123 T CB 1.358 70.325 68.868 0.164 0.000 0.970 123 T HN 0.765 nan 8.240 nan 0.000 0.438 124 A N 5.896 128.814 122.820 0.163 0.000 2.511 124 A HA 0.531 4.851 4.320 0.000 0.000 0.242 124 A C -1.882 175.691 177.584 -0.018 0.000 1.069 124 A CA -0.974 51.130 52.037 0.112 0.000 0.763 124 A CB -0.302 18.759 19.000 0.101 0.000 1.001 124 A HN 0.530 nan 8.150 nan 0.000 0.498 125 P HA 0.134 nan 4.420 nan 0.000 0.272 125 P C -0.510 176.706 177.300 -0.140 0.000 1.240 125 P CA -0.164 62.870 63.100 -0.110 0.000 0.791 125 P CB 0.666 32.196 31.700 -0.283 0.000 0.978 126 S N 0.334 115.923 115.700 -0.185 0.000 2.448 126 S HA 0.314 4.784 4.470 0.000 0.000 0.320 126 S C -0.070 174.134 174.600 -0.660 0.000 1.071 126 S CA -0.617 57.329 58.200 -0.424 0.000 1.113 126 S CB 0.407 63.368 63.200 -0.397 0.000 0.972 126 S HN 0.170 nan 8.310 nan 0.000 0.465 127 V N 5.209 124.775 119.914 -0.581 0.000 2.350 127 V HA 0.393 4.513 4.120 0.000 0.000 0.276 127 V C -1.170 174.675 176.094 -0.416 0.000 1.028 127 V CA -0.542 61.501 62.300 -0.427 0.000 0.860 127 V CB -0.022 31.654 31.823 -0.246 0.000 0.990 127 V HN 0.728 nan 8.190 nan 0.000 0.453 128 Y N 6.276 126.576 120.300 -0.001 0.000 2.364 128 Y HA 0.525 5.075 4.550 0.000 0.000 0.340 128 Y C -2.183 173.731 175.900 0.023 0.000 0.975 128 Y CA -3.437 54.672 58.100 0.015 0.000 1.089 128 Y CB 1.912 40.387 38.460 0.025 0.000 1.192 128 Y HN 0.421 nan 8.280 nan 0.000 0.454 129 P HA 0.215 nan 4.420 nan 0.000 0.282 129 P C -0.885 176.492 177.300 0.128 0.000 1.262 129 P CA -0.079 63.104 63.100 0.138 0.000 0.773 129 P CB 1.152 32.925 31.700 0.122 0.000 0.879 130 L N 3.253 124.544 121.223 0.114 0.000 2.270 130 L HA 0.477 4.817 4.340 0.000 0.000 0.286 130 L C 0.873 177.761 176.870 0.030 0.000 1.059 130 L CA -0.723 54.164 54.840 0.079 0.000 0.839 130 L CB 0.775 42.884 42.059 0.084 0.000 1.221 130 L HN 0.354 nan 8.230 nan 0.000 0.431 131 A N 5.337 128.193 122.820 0.059 0.000 2.331 131 A HA 0.699 5.019 4.320 0.000 0.000 0.283 131 A C -2.204 175.438 177.584 0.097 0.000 1.142 131 A CA -1.317 50.773 52.037 0.087 0.000 0.812 131 A CB 0.094 19.211 19.000 0.195 0.000 1.074 131 A HN 0.420 nan 8.150 nan 0.000 0.497 132 P HA 0.221 nan 4.420 nan 0.000 0.269 132 P C -0.022 177.352 177.300 0.124 0.000 1.217 132 P CA -0.179 62.991 63.100 0.117 0.000 0.783 132 P CB 0.400 32.203 31.700 0.172 0.000 0.898 133 V N 0.013 119.976 119.914 0.083 0.000 2.785 133 V HA 0.092 4.212 4.120 0.000 0.000 0.300 133 V C 1.677 177.811 176.094 0.068 0.000 1.062 133 V CA -0.261 62.078 62.300 0.066 0.000 1.029 133 V CB 0.313 32.161 31.823 0.042 0.000 1.024 133 V HN 0.945 nan 8.190 nan 0.000 0.477 134 C N 2.209 121.542 119.300 0.054 0.000 2.397 134 C HA -0.023 4.437 4.460 0.000 0.000 0.286 134 C C 2.419 177.431 174.990 0.038 0.000 1.308 134 C CA 1.092 60.136 59.018 0.043 0.000 1.805 134 C CB -2.058 25.699 27.740 0.028 0.000 1.952 134 C HN 1.200 nan 8.230 nan 0.000 0.518 135 G N 0.908 109.729 108.800 0.036 0.000 2.496 135 G HA2 -0.070 3.890 3.960 0.000 0.000 0.214 135 G HA3 -0.070 3.890 3.960 0.000 0.000 0.214 135 G C 1.222 176.143 174.900 0.035 0.000 1.234 135 G CA 1.089 46.207 45.100 0.030 0.000 0.807 135 G HN 0.521 nan 8.290 nan 0.000 0.543 136 D N 0.873 121.297 120.400 0.041 0.000 2.192 136 D HA -0.240 4.400 4.640 0.000 0.000 0.189 136 D C 2.810 179.143 176.300 0.055 0.000 1.007 136 D CA 2.328 56.355 54.000 0.045 0.000 0.859 136 D CB -1.125 39.705 40.800 0.049 0.000 0.936 136 D HN 0.469 nan 8.370 nan 0.000 0.447 137 T N -0.733 113.866 114.554 0.076 0.000 2.946 137 T HA -0.164 4.186 4.350 0.000 0.000 0.270 137 T C 1.323 176.054 174.700 0.052 0.000 1.129 137 T CA 1.571 63.723 62.100 0.087 0.000 1.103 137 T CB -1.024 67.904 68.868 0.100 0.000 0.839 137 T HN 0.208 nan 8.240 nan 0.000 0.544 138 T N -0.827 113.750 114.554 0.038 0.000 4.099 138 T HA 0.614 4.964 4.350 0.000 0.000 0.223 138 T C 0.554 175.268 174.700 0.023 0.000 0.968 138 T CA -0.269 61.845 62.100 0.024 0.000 0.966 138 T CB -0.355 68.524 68.868 0.018 0.000 1.328 138 T HN 0.653 nan 8.240 nan 0.000 0.783 139 G N 0.008 108.824 108.800 0.027 0.000 2.650 139 G HA2 0.433 4.393 3.960 0.000 0.000 0.310 139 G HA3 0.433 4.393 3.960 0.000 0.000 0.310 139 G C 0.422 175.337 174.900 0.025 0.000 1.270 139 G CA -0.016 45.098 45.100 0.023 0.000 0.810 139 G HN 0.129 nan 8.290 nan 0.000 0.493 140 S N -1.240 114.473 115.700 0.022 0.000 2.377 140 S HA 0.219 4.689 4.470 0.000 0.000 0.223 140 S C 1.108 175.724 174.600 0.026 0.000 1.030 140 S CA 1.825 60.037 58.200 0.021 0.000 0.970 140 S CB -0.298 62.911 63.200 0.015 0.000 0.830 140 S HN 0.594 nan 8.310 nan 0.000 0.473 141 S N -0.497 115.220 115.700 0.028 0.000 2.677 141 S HA 0.752 5.222 4.470 0.000 0.000 0.304 141 S C -1.262 173.365 174.600 0.044 0.000 1.108 141 S CA -0.536 57.681 58.200 0.030 0.000 0.944 141 S CB 1.933 65.142 63.200 0.016 0.000 1.127 141 S HN 0.290 nan 8.310 nan 0.000 0.511 142 V N 1.512 121.453 119.914 0.044 0.000 2.733 142 V HA 0.634 4.754 4.120 0.000 0.000 0.306 142 V C -1.201 174.882 176.094 -0.019 0.000 1.084 142 V CA -0.154 62.181 62.300 0.059 0.000 0.905 142 V CB 1.992 33.917 31.823 0.171 0.000 1.010 142 V HN 0.891 nan 8.190 nan 0.000 0.424 143 T N 8.209 122.742 114.554 -0.036 0.000 2.771 143 T HA 0.629 4.979 4.350 0.000 0.000 0.281 143 T C -0.036 174.574 174.700 -0.151 0.000 0.982 143 T CA -0.151 61.895 62.100 -0.090 0.000 0.978 143 T CB 1.048 69.897 68.868 -0.030 0.000 0.930 143 T HN 0.562 nan 8.240 nan 0.000 0.447 144 L N 1.697 122.756 121.223 -0.274 0.000 2.693 144 L HA 0.981 5.322 4.340 0.000 0.000 0.253 144 L C 0.922 177.704 176.870 -0.147 0.000 1.155 144 L CA -0.963 53.685 54.840 -0.321 0.000 1.026 144 L CB 0.952 42.675 42.059 -0.559 0.000 1.817 144 L HN 0.800 nan 8.230 nan 0.000 0.556 145 G N -1.519 107.283 108.800 0.002 0.000 2.451 145 G HA2 0.439 4.399 3.960 0.000 0.000 0.292 145 G HA3 0.439 4.399 3.960 0.000 0.000 0.292 145 G C -2.448 172.695 174.900 0.404 0.000 1.427 145 G CA -0.337 44.913 45.100 0.250 0.000 0.792 145 G HN 0.607 nan 8.290 nan 0.000 0.498 146 c N 0.164 118.969 118.600 0.342 0.000 2.716 146 c HA 0.649 5.219 4.570 0.000 0.000 0.366 146 c C -1.153 173.014 174.090 0.129 0.000 1.073 146 c CA -0.661 55.768 56.329 0.167 0.000 1.260 146 c CB 0.336 42.816 42.510 -0.050 0.000 1.755 146 c HN 0.928 nan 8.230 nan 0.000 0.475 147 L N 6.938 128.237 121.223 0.127 0.000 2.262 147 L HA 0.659 4.999 4.340 0.000 0.000 0.288 147 L C -0.469 176.434 176.870 0.056 0.000 1.035 147 L CA 0.156 55.080 54.840 0.140 0.000 0.820 147 L CB 1.362 43.556 42.059 0.227 0.000 1.204 147 L HN 0.516 nan 8.230 nan 0.000 0.424 148 V N 6.018 125.953 119.914 0.035 0.000 2.288 148 V HA 0.350 4.470 4.120 0.000 0.000 0.266 148 V C 0.359 176.516 176.094 0.105 0.000 1.048 148 V CA -0.617 61.664 62.300 -0.032 0.000 0.842 148 V CB 0.434 32.198 31.823 -0.099 0.000 1.064 148 V HN 0.709 nan 8.190 nan 0.000 0.472 149 K N 3.126 123.560 120.400 0.056 0.000 2.095 149 K HA 0.591 4.911 4.320 0.000 0.000 0.252 149 K C 0.894 177.586 176.600 0.154 0.000 0.977 149 K CA -0.007 56.364 56.287 0.140 0.000 0.900 149 K CB 1.333 33.940 32.500 0.179 0.000 1.060 149 K HN 0.838 nan 8.250 nan 0.000 0.449 150 G N 3.518 112.392 108.800 0.122 0.000 2.101 150 G HA2 -0.257 3.703 3.960 0.000 0.000 0.247 150 G HA3 -0.257 3.703 3.960 0.000 0.000 0.247 150 G C -0.760 174.205 174.900 0.107 0.000 0.740 150 G CA 1.213 46.352 45.100 0.066 0.000 1.130 150 G HN 0.592 nan 8.290 nan 0.000 0.342 151 Y N -0.407 119.916 120.300 0.038 0.000 2.570 151 Y HA 0.869 5.419 4.550 0.000 0.000 0.345 151 Y C -0.685 175.341 175.900 0.210 0.000 1.014 151 Y CA -3.191 54.879 58.100 -0.049 0.000 1.063 151 Y CB 1.617 39.858 38.460 -0.364 0.000 1.272 151 Y HN 0.406 nan 8.280 nan 0.000 0.477 152 F N 3.904 123.952 119.950 0.163 0.000 2.654 152 F HA 0.582 5.109 4.527 0.000 0.000 0.314 152 F C -2.843 173.201 175.800 0.407 0.000 1.116 152 F CA -1.929 56.230 58.000 0.265 0.000 1.017 152 F CB 2.274 41.345 39.000 0.118 0.000 1.285 152 F HN 0.455 nan 8.300 nan 0.000 0.448 153 P HA 0.200 nan 4.420 nan 0.000 0.341 153 P C -1.077 176.135 177.300 -0.147 0.000 1.332 153 P CA -0.006 62.458 63.100 -1.062 0.000 0.769 153 P CB 1.065 32.218 31.700 -0.911 0.000 1.726 154 E N -0.546 119.478 120.200 -0.293 0.000 2.222 154 E HA 0.469 4.819 4.350 0.000 0.000 0.267 154 E C -1.988 174.554 176.600 -0.097 0.000 0.963 154 E CA -1.979 54.334 56.400 -0.144 0.000 0.837 154 E CB 1.128 30.498 29.700 -0.550 0.000 1.183 154 E HN 0.371 nan 8.360 nan 0.000 0.403 155 P HA 0.347 nan 4.420 nan 0.000 0.293 155 P C -1.253 176.057 177.300 0.017 0.000 1.305 155 P CA -0.598 62.504 63.100 0.003 0.000 0.874 155 P CB 1.328 32.997 31.700 -0.053 0.000 1.288 156 V N -3.481 116.374 119.914 -0.099 0.000 2.960 156 V HA 0.846 4.966 4.120 0.000 0.000 0.315 156 V C -0.251 175.749 176.094 -0.158 0.000 1.087 156 V CA -0.707 61.474 62.300 -0.199 0.000 0.982 156 V CB 1.198 32.676 31.823 -0.575 0.000 1.039 156 V HN 0.773 nan 8.190 nan 0.000 0.437 157 T N 1.808 116.274 114.554 -0.147 0.000 2.842 157 T HA 0.649 4.999 4.350 0.000 0.000 0.308 157 T C -0.758 173.846 174.700 -0.160 0.000 1.041 157 T CA -0.341 61.683 62.100 -0.127 0.000 0.964 157 T CB 0.875 69.683 68.868 -0.099 0.000 0.972 157 T HN 1.006 nan 8.240 nan 0.000 0.460 158 L N 4.502 125.622 121.223 -0.172 0.000 2.295 158 L HA 0.795 5.136 4.340 0.000 0.000 0.285 158 L C -0.014 176.702 176.870 -0.256 0.000 1.035 158 L CA -0.178 54.514 54.840 -0.247 0.000 0.806 158 L CB 1.554 43.455 42.059 -0.263 0.000 1.214 158 L HN 1.046 nan 8.230 nan 0.000 0.426 159 T N -0.576 113.772 114.554 -0.343 0.000 2.838 159 T HA 0.582 4.932 4.350 0.000 0.000 0.292 159 T C -1.406 173.019 174.700 -0.457 0.000 1.113 159 T CA -0.695 61.244 62.100 -0.268 0.000 1.008 159 T CB 1.192 69.992 68.868 -0.113 0.000 1.259 159 T HN 0.565 nan 8.240 nan 0.000 0.520 160 W N 0.900 122.176 121.300 -0.041 0.000 2.619 160 W HA 0.561 5.221 4.660 -0.000 0.000 0.327 160 W C -0.019 176.483 176.519 -0.028 0.000 1.027 160 W CA -0.551 56.771 57.345 -0.038 0.000 1.233 160 W CB 0.968 30.400 29.460 -0.046 0.000 1.370 160 W HN 0.802 nan 8.180 nan 0.000 0.453 161 N N 2.003 120.811 118.700 0.181 0.000 2.721 161 N HA -0.245 4.495 4.740 0.000 0.000 0.249 161 N C 0.229 175.778 175.510 0.064 0.000 1.072 161 N CA 1.773 54.890 53.050 0.112 0.000 0.710 161 N CB -1.594 36.965 38.487 0.121 0.000 0.993 161 N HN 0.576 nan 8.380 nan 0.000 0.547 162 S N -3.190 112.528 115.700 0.029 0.000 3.586 162 S HA -0.152 4.318 4.470 0.000 0.000 0.309 162 S C 1.289 175.897 174.600 0.013 0.000 1.195 162 S CA 1.766 59.969 58.200 0.004 0.000 0.895 162 S CB -1.547 61.656 63.200 0.004 0.000 0.983 162 S HN 1.625 nan 8.310 nan 0.000 0.563 163 G N -0.739 108.083 108.800 0.037 0.000 2.195 163 G HA2 -0.302 3.658 3.960 0.000 0.000 0.224 163 G HA3 -0.302 3.658 3.960 0.000 0.000 0.224 163 G C 0.773 175.701 174.900 0.046 0.000 0.990 163 G CA 0.603 45.726 45.100 0.038 0.000 0.639 163 G HN 0.891 nan 8.290 nan 0.000 0.514 164 S N -0.747 114.984 115.700 0.053 0.000 2.423 164 S HA 0.138 4.608 4.470 0.000 0.000 0.231 164 S C 0.819 175.448 174.600 0.048 0.000 1.014 164 S CA 1.075 59.302 58.200 0.044 0.000 0.965 164 S CB 0.109 63.336 63.200 0.045 0.000 0.785 164 S HN 0.559 nan 8.310 nan 0.000 0.495 165 L N 2.357 123.629 121.223 0.082 0.000 2.297 165 L HA 0.394 4.734 4.340 0.000 0.000 0.277 165 L C 0.786 177.694 176.870 0.065 0.000 1.040 165 L CA -0.203 54.674 54.840 0.061 0.000 0.867 165 L CB 0.489 42.598 42.059 0.082 0.000 1.244 165 L HN 0.102 nan 8.230 nan 0.000 0.433 166 S N 0.525 116.234 115.700 0.014 0.000 2.655 166 S HA 0.159 4.629 4.470 0.000 0.000 0.231 166 S C 0.761 175.331 174.600 -0.050 0.000 1.044 166 S CA 0.357 58.558 58.200 0.002 0.000 0.910 166 S CB -0.409 62.790 63.200 -0.002 0.000 0.833 166 S HN 0.611 nan 8.310 nan 0.000 0.581 167 S N 1.267 116.931 115.700 -0.061 0.000 2.573 167 S HA 0.479 4.949 4.470 0.000 0.000 0.277 167 S C 1.226 175.747 174.600 -0.133 0.000 1.346 167 S CA 0.010 58.158 58.200 -0.087 0.000 1.034 167 S CB -0.178 62.985 63.200 -0.062 0.000 0.879 167 S HN 1.783 nan 8.310 nan 0.000 0.528 168 G N 0.190 108.892 108.800 -0.164 0.000 2.249 168 G HA2 -0.174 3.786 3.960 0.000 0.000 0.273 168 G HA3 -0.174 3.786 3.960 0.000 0.000 0.273 168 G C -0.114 174.608 174.900 -0.296 0.000 1.036 168 G CA 0.173 45.152 45.100 -0.202 0.000 0.824 168 G HN 1.086 nan 8.290 nan 0.000 0.504 169 V N -0.458 119.240 119.914 -0.361 0.000 2.667 169 V HA 0.706 4.826 4.120 0.000 0.000 0.308 169 V C -0.081 175.713 176.094 -0.501 0.000 1.048 169 V CA -0.882 61.232 62.300 -0.311 0.000 0.928 169 V CB 2.020 33.779 31.823 -0.108 0.000 1.004 169 V HN 0.425 nan 8.190 nan 0.000 0.444 170 H N 0.756 119.777 119.070 -0.083 0.000 3.092 170 H HA 0.447 5.003 4.556 0.000 0.000 0.308 170 H C -0.579 174.514 175.328 -0.393 0.000 1.047 170 H CA -0.311 55.562 56.048 -0.293 0.000 1.466 170 H CB 1.398 30.974 29.762 -0.310 0.000 1.597 170 H HN 0.609 nan 8.280 nan 0.000 0.512 171 T N 4.271 118.670 114.554 -0.258 0.000 2.743 171 T HA 0.271 4.621 4.350 0.000 0.000 0.292 171 T C -0.193 174.324 174.700 -0.305 0.000 0.972 171 T CA -0.571 61.448 62.100 -0.135 0.000 0.967 171 T CB 0.089 68.946 68.868 -0.018 0.000 0.926 171 T HN 0.204 nan 8.240 nan 0.000 0.459 172 F N 3.630 123.647 119.950 0.112 0.000 2.384 172 F HA 0.405 4.932 4.527 0.000 0.000 0.338 172 F C -1.709 174.141 175.800 0.084 0.000 1.103 172 F CA -2.655 55.400 58.000 0.092 0.000 1.157 172 F CB -0.128 38.923 39.000 0.085 0.000 1.167 172 F HN 0.337 nan 8.300 nan 0.000 0.529 173 P HA 0.091 nan 4.420 nan 0.000 0.266 173 P C -0.758 176.656 177.300 0.190 0.000 1.193 173 P CA -0.146 63.049 63.100 0.158 0.000 0.770 173 P CB 0.413 32.193 31.700 0.134 0.000 0.836 174 A N 2.242 125.164 122.820 0.171 0.000 2.332 174 A HA 0.553 4.873 4.320 0.000 0.000 0.258 174 A C -0.115 177.613 177.584 0.240 0.000 1.087 174 A CA -0.157 52.014 52.037 0.225 0.000 0.802 174 A CB 0.172 19.301 19.000 0.215 0.000 1.042 174 A HN 0.475 nan 8.150 nan 0.000 0.489 175 V N -0.115 119.949 119.914 0.250 0.000 2.808 175 V HA 0.524 4.644 4.120 0.000 0.000 0.308 175 V C -0.708 175.442 176.094 0.093 0.000 1.099 175 V CA -1.221 61.187 62.300 0.179 0.000 0.920 175 V CB 1.439 33.326 31.823 0.106 0.000 1.014 175 V HN 0.683 nan 8.190 nan 0.000 0.425 176 L N 4.809 126.016 121.223 -0.026 0.000 2.462 176 L HA 0.291 4.631 4.340 0.000 0.000 0.272 176 L C 1.553 178.355 176.870 -0.113 0.000 1.166 176 L CA 0.738 55.444 54.840 -0.222 0.000 0.880 176 L CB 0.853 42.743 42.059 -0.281 0.000 1.142 176 L HN 1.093 nan 8.230 nan 0.000 0.473 177 Q N 2.052 121.781 119.800 -0.118 0.000 2.324 177 Q HA 0.056 4.396 4.340 0.000 0.000 0.207 177 Q C 0.322 176.275 176.000 -0.078 0.000 0.928 177 Q CA 0.697 56.461 55.803 -0.066 0.000 0.890 177 Q CB 0.420 29.136 28.738 -0.037 0.000 1.001 177 Q HN 0.673 nan 8.270 nan 0.000 0.517 178 S N -0.371 115.260 115.700 -0.115 0.000 2.631 178 S HA 0.269 4.739 4.470 0.000 0.000 0.159 178 S C -1.059 173.447 174.600 -0.156 0.000 0.896 178 S CA -0.150 57.984 58.200 -0.110 0.000 1.022 178 S CB 0.066 63.220 63.200 -0.077 0.000 1.722 178 S HN 0.255 nan 8.310 nan 0.000 0.520 179 D N -0.045 120.228 120.400 -0.213 0.000 2.839 179 D HA -0.119 4.521 4.640 0.000 0.000 0.194 179 D C -0.177 175.902 176.300 -0.368 0.000 0.988 179 D CA 1.443 55.267 54.000 -0.293 0.000 1.009 179 D CB -1.309 39.333 40.800 -0.264 0.000 1.067 179 D HN 0.664 nan 8.370 nan 0.000 0.444 180 L N -0.057 120.987 121.223 -0.299 0.000 2.354 180 L HA 0.530 4.870 4.340 0.000 0.000 0.269 180 L C -0.244 176.411 176.870 -0.358 0.000 1.005 180 L CA -1.101 53.591 54.840 -0.247 0.000 0.819 180 L CB 1.276 43.267 42.059 -0.115 0.000 1.311 180 L HN -0.205 nan 8.230 nan 0.000 0.423 181 Y N 0.226 120.328 120.300 -0.330 0.000 2.310 181 Y HA 0.450 5.000 4.550 0.000 0.000 0.326 181 Y C 0.557 176.212 175.900 -0.409 0.000 1.151 181 Y CA -0.161 57.626 58.100 -0.522 0.000 1.195 181 Y CB 1.871 39.714 38.460 -1.029 0.000 1.210 181 Y HN 0.373 nan 8.280 nan 0.000 0.483 182 T N 4.763 119.375 114.554 0.097 0.000 2.893 182 T HA 0.705 5.055 4.350 0.000 0.000 0.293 182 T C -1.671 173.204 174.700 0.291 0.000 1.027 182 T CA -0.651 61.581 62.100 0.220 0.000 0.988 182 T CB 0.643 69.589 68.868 0.131 0.000 1.043 182 T HN 0.656 nan 8.240 nan 0.000 0.461 183 L N 3.375 124.781 121.223 0.306 0.000 2.415 183 L HA 0.908 5.248 4.340 0.000 0.000 0.256 183 L C -1.188 175.799 176.870 0.195 0.000 1.010 183 L CA -0.478 54.513 54.840 0.251 0.000 0.826 183 L CB 2.230 44.441 42.059 0.254 0.000 1.405 183 L HN 0.816 nan 8.230 nan 0.000 0.410 184 S N 1.239 117.086 115.700 0.244 0.000 2.546 184 S HA 0.755 5.225 4.470 0.000 0.000 0.274 184 S C -1.139 173.725 174.600 0.440 0.000 1.121 184 S CA -0.595 57.762 58.200 0.261 0.000 0.887 184 S CB 1.815 65.124 63.200 0.183 0.000 1.094 184 S HN 0.741 nan 8.310 nan 0.000 0.474 185 S N 1.277 117.211 115.700 0.390 0.000 2.538 185 S HA 0.786 5.256 4.470 0.000 0.000 0.288 185 S C -0.592 174.332 174.600 0.541 0.000 1.108 185 S CA -0.355 58.121 58.200 0.459 0.000 0.971 185 S CB 1.298 64.716 63.200 0.364 0.000 1.041 185 S HN 1.460 nan 8.310 nan 0.000 0.483 186 S N 2.697 118.672 115.700 0.458 0.000 2.578 186 S HA 0.844 5.314 4.470 0.000 0.000 0.301 186 S C -0.881 173.697 174.600 -0.037 0.000 1.091 186 S CA -0.736 57.610 58.200 0.243 0.000 1.032 186 S CB 1.606 64.972 63.200 0.276 0.000 1.064 186 S HN 0.985 nan 8.310 nan 0.000 0.508 187 V N 2.189 121.873 119.914 -0.383 0.000 2.569 187 V HA 0.610 4.730 4.120 0.000 0.000 0.301 187 V C -0.906 174.944 176.094 -0.407 0.000 1.044 187 V CA -0.149 61.778 62.300 -0.622 0.000 0.874 187 V CB 1.963 32.895 31.823 -1.485 0.000 1.002 187 V HN 1.159 nan 8.190 nan 0.000 0.424 188 T N 6.429 120.836 114.554 -0.245 0.000 2.829 188 T HA 0.771 5.121 4.350 0.000 0.000 0.282 188 T C -0.351 174.265 174.700 -0.141 0.000 0.990 188 T CA -0.289 61.723 62.100 -0.147 0.000 1.028 188 T CB 1.468 70.305 68.868 -0.052 0.000 0.951 188 T HN 1.171 nan 8.240 nan 0.000 0.460 189 V N -0.194 119.662 119.914 -0.097 0.000 3.206 189 V HA 0.713 4.833 4.120 0.000 0.000 0.305 189 V C -0.039 176.053 176.094 -0.004 0.000 1.257 189 V CA -1.173 61.093 62.300 -0.057 0.000 1.057 189 V CB 1.374 33.157 31.823 -0.065 0.000 1.075 189 V HN 0.754 nan 8.190 nan 0.000 0.443 190 T N 1.177 115.738 114.554 0.011 0.000 2.903 190 T HA 0.158 4.508 4.350 0.000 0.000 0.314 190 T C 1.341 176.074 174.700 0.055 0.000 1.078 190 T CA 0.741 62.857 62.100 0.027 0.000 1.114 190 T CB 1.101 69.981 68.868 0.021 0.000 0.987 190 T HN 0.892 nan 8.240 nan 0.000 0.548 191 S N 1.313 117.044 115.700 0.051 0.000 2.399 191 S HA -0.100 4.370 4.470 0.000 0.000 0.231 191 S C 2.203 176.835 174.600 0.054 0.000 1.022 191 S CA 1.276 59.514 58.200 0.064 0.000 0.983 191 S CB -0.272 62.953 63.200 0.042 0.000 0.803 191 S HN 0.870 nan 8.310 nan 0.000 0.480 192 S N 0.447 116.169 115.700 0.037 0.000 2.660 192 S HA 0.043 4.513 4.470 0.000 0.000 0.223 192 S C 1.299 175.922 174.600 0.038 0.000 0.963 192 S CA 0.538 58.752 58.200 0.024 0.000 0.932 192 S CB -0.333 62.876 63.200 0.015 0.000 0.775 192 S HN 0.443 nan 8.310 nan 0.000 0.531 193 T N -0.142 114.456 114.554 0.073 0.000 2.925 193 T HA 0.163 4.513 4.350 0.000 0.000 0.245 193 T C -0.053 174.754 174.700 0.178 0.000 1.025 193 T CA 0.273 62.435 62.100 0.103 0.000 1.149 193 T CB -0.127 68.800 68.868 0.098 0.000 0.866 193 T HN 0.647 nan 8.240 nan 0.000 0.437 194 W N 2.911 124.205 121.300 -0.011 0.000 2.864 194 W HA 0.472 5.133 4.660 0.000 0.000 0.343 194 W C -2.433 174.084 176.519 -0.002 0.000 1.109 194 W CA -2.307 55.035 57.345 -0.004 0.000 1.192 194 W CB 1.616 31.070 29.460 -0.010 0.000 1.426 194 W HN -0.171 nan 8.180 nan 0.000 0.529 195 P HA -0.014 nan 4.420 nan 0.000 0.257 195 P C 0.981 177.959 177.300 -0.537 0.000 1.325 195 P CA 0.593 62.798 63.100 -1.492 0.000 0.850 195 P CB 0.630 31.241 31.700 -1.815 0.000 1.324 196 S N -0.851 114.697 115.700 -0.252 0.000 2.447 196 S HA -0.071 4.399 4.470 0.000 0.000 0.233 196 S C 0.806 175.384 174.600 -0.037 0.000 1.006 196 S CA 1.047 59.178 58.200 -0.116 0.000 0.957 196 S CB -0.153 63.009 63.200 -0.063 0.000 0.773 196 S HN 0.184 nan 8.310 nan 0.000 0.507 197 Q N 0.316 120.134 119.800 0.029 0.000 2.433 197 Q HA 0.497 4.837 4.340 0.000 0.000 0.279 197 Q C -0.852 175.273 176.000 0.208 0.000 1.105 197 Q CA -0.377 55.486 55.803 0.100 0.000 0.815 197 Q CB 1.863 30.661 28.738 0.099 0.000 1.403 197 Q HN 0.127 nan 8.270 nan 0.000 0.435 198 S N 1.233 117.033 115.700 0.167 0.000 2.510 198 S HA 0.497 4.967 4.470 0.000 0.000 0.279 198 S C -0.562 174.158 174.600 0.201 0.000 1.284 198 S CA -0.214 58.103 58.200 0.196 0.000 1.059 198 S CB -0.131 63.145 63.200 0.128 0.000 0.901 198 S HN 0.461 nan 8.310 nan 0.000 0.491 199 I N 4.427 125.132 120.570 0.225 0.000 2.478 199 I HA 0.321 4.491 4.170 0.000 0.000 0.287 199 I C -0.368 175.861 176.117 0.188 0.000 1.042 199 I CA -0.402 60.991 61.300 0.156 0.000 1.067 199 I CB 2.429 40.427 38.000 -0.003 0.000 1.233 199 I HN 0.525 nan 8.210 nan 0.000 0.431 200 T N 4.055 118.745 114.554 0.227 0.000 2.893 200 T HA 0.251 4.601 4.350 0.000 0.000 0.291 200 T C -1.020 173.763 174.700 0.138 0.000 1.028 200 T CA -0.434 61.769 62.100 0.171 0.000 0.995 200 T CB 1.994 70.913 68.868 0.085 0.000 1.051 200 T HN 0.630 nan 8.240 nan 0.000 0.470 201 c N 4.502 123.034 118.600 -0.113 0.000 2.251 201 c HA 0.492 5.063 4.570 0.000 0.000 0.323 201 c C -0.367 173.497 174.090 -0.378 0.000 1.241 201 c CA -0.923 55.046 56.329 -0.600 0.000 1.601 201 c CB -1.364 40.707 42.510 -0.733 0.000 2.251 201 c HN 0.764 nan 8.230 nan 0.000 0.488 202 N N 5.627 124.102 118.700 -0.375 0.000 2.485 202 N HA 0.341 5.081 4.740 0.000 0.000 0.243 202 N C -0.909 174.445 175.510 -0.258 0.000 0.987 202 N CA -0.161 52.747 53.050 -0.236 0.000 0.940 202 N CB 1.730 40.121 38.487 -0.159 0.000 1.122 202 N HN 0.514 nan 8.380 nan 0.000 0.509 203 V N 1.041 120.821 119.914 -0.223 0.000 2.417 203 V HA 0.725 4.845 4.120 0.000 0.000 0.291 203 V C 0.052 176.053 176.094 -0.156 0.000 1.024 203 V CA -0.873 61.297 62.300 -0.216 0.000 0.861 203 V CB 1.389 33.066 31.823 -0.243 0.000 0.985 203 V HN 0.709 nan 8.190 nan 0.000 0.436 204 A N 2.833 125.569 122.820 -0.139 0.000 2.365 204 A HA 0.786 5.106 4.320 0.000 0.000 0.318 204 A C -1.042 176.510 177.584 -0.053 0.000 1.091 204 A CA -0.514 51.470 52.037 -0.087 0.000 0.763 204 A CB 1.174 20.125 19.000 -0.081 0.000 1.248 204 A HN 0.995 nan 8.150 nan 0.000 0.442 205 H N 3.876 122.860 119.070 -0.143 0.000 2.541 205 H HA 0.373 4.929 4.556 0.000 0.000 0.246 205 H C -2.019 173.260 175.328 -0.082 0.000 1.341 205 H CA -1.962 54.004 56.048 -0.136 0.000 1.469 205 H CB 1.140 30.828 29.762 -0.123 0.000 1.472 205 H HN 0.354 nan 8.280 nan 0.000 0.503 206 P HA -0.313 nan 4.420 nan 0.000 0.217 206 P C 1.417 178.551 177.300 -0.277 0.000 1.162 206 P CA 2.233 65.214 63.100 -0.198 0.000 0.901 206 P CB 0.128 31.737 31.700 -0.151 0.000 0.793 207 A N 0.625 123.166 122.820 -0.465 0.000 1.940 207 A HA -0.221 4.099 4.320 0.000 0.000 0.221 207 A C 2.225 179.652 177.584 -0.261 0.000 1.190 207 A CA 2.980 54.784 52.037 -0.389 0.000 0.647 207 A CB -1.539 17.168 19.000 -0.488 0.000 0.821 207 A HN 0.486 nan 8.150 nan 0.000 0.457 208 S N -2.215 113.312 115.700 -0.289 0.000 2.572 208 S HA 0.355 4.825 4.470 0.000 0.000 0.228 208 S C 0.438 175.027 174.600 -0.018 0.000 0.963 208 S CA 0.643 58.825 58.200 -0.030 0.000 0.939 208 S CB -0.276 63.034 63.200 0.185 0.000 0.804 208 S HN 0.841 nan 8.310 nan 0.000 0.480 209 S N 0.958 116.618 115.700 -0.066 0.000 3.628 209 S HA -0.128 4.342 4.470 0.000 0.000 0.373 209 S C -0.071 174.521 174.600 -0.015 0.000 0.968 209 S CA 0.854 59.030 58.200 -0.041 0.000 1.215 209 S CB -2.142 61.042 63.200 -0.026 0.000 0.912 209 S HN 0.749 nan 8.310 nan 0.000 0.495 210 T N 2.000 116.552 114.554 -0.003 0.000 2.770 210 T HA 0.558 4.909 4.350 0.000 0.000 0.283 210 T C -0.136 174.555 174.700 -0.014 0.000 0.988 210 T CA -0.453 61.656 62.100 0.015 0.000 0.957 210 T CB 1.551 70.463 68.868 0.074 0.000 0.930 210 T HN 0.302 nan 8.240 nan 0.000 0.443 211 Q N 3.562 123.345 119.800 -0.028 0.000 2.891 211 Q HA 0.499 4.839 4.340 0.000 0.000 0.242 211 Q C -0.874 175.096 176.000 -0.050 0.000 0.959 211 Q CA -0.645 55.130 55.803 -0.046 0.000 0.707 211 Q CB 0.528 29.241 28.738 -0.041 0.000 1.283 211 Q HN 0.615 nan 8.270 nan 0.000 0.480 212 V N -0.313 119.560 119.914 -0.068 0.000 2.850 212 V HA 0.886 5.006 4.120 0.000 0.000 0.315 212 V C -0.895 175.146 176.094 -0.088 0.000 1.064 212 V CA -0.464 61.794 62.300 -0.070 0.000 0.979 212 V CB 2.247 34.021 31.823 -0.081 0.000 1.039 212 V HN 0.539 nan 8.190 nan 0.000 0.452 213 D N 1.603 121.961 120.400 -0.070 0.000 2.819 213 D HA 0.593 5.233 4.640 0.000 0.000 0.232 213 D C -1.040 175.230 176.300 -0.050 0.000 1.160 213 D CA -0.414 53.542 54.000 -0.074 0.000 0.858 213 D CB 2.032 42.804 40.800 -0.046 0.000 1.610 213 D HN 0.562 nan 8.370 nan 0.000 0.481 214 K N 1.444 121.812 120.400 -0.054 0.000 2.613 214 K HA 0.284 4.604 4.320 0.000 0.000 0.248 214 K C -0.621 175.999 176.600 0.033 0.000 0.959 214 K CA -0.672 55.610 56.287 -0.008 0.000 0.855 214 K CB 2.636 35.125 32.500 -0.019 0.000 1.143 214 K HN 0.288 nan 8.250 nan 0.000 0.437 215 K N 3.045 123.486 120.400 0.069 0.000 2.276 215 K HA 0.253 4.574 4.320 0.000 0.000 0.283 215 K C -0.244 176.442 176.600 0.143 0.000 1.044 215 K CA -0.548 55.807 56.287 0.113 0.000 0.944 215 K CB 0.445 33.017 32.500 0.119 0.000 1.012 215 K HN 0.309 nan 8.250 nan 0.000 0.472 216 I N 4.981 125.642 120.570 0.152 0.000 2.379 216 I HA 0.078 4.248 4.170 0.000 0.000 0.290 216 I C 0.099 176.439 176.117 0.371 0.000 1.063 216 I CA 0.354 61.734 61.300 0.134 0.000 1.351 216 I CB 0.799 38.723 38.000 -0.127 0.000 1.410 216 I HN 0.551 nan 8.210 nan 0.000 0.505 217 E N 7.388 127.811 120.200 0.372 0.000 2.244 217 E HA 0.477 4.827 4.350 0.000 0.000 0.266 217 E C -2.347 174.515 176.600 0.437 0.000 0.914 217 E CA -2.333 54.315 56.400 0.413 0.000 0.794 217 E CB 0.724 30.551 29.700 0.213 0.000 1.210 217 E HN 0.191 nan 8.360 nan 0.000 0.414 218 P HA -0.033 nan 4.420 nan 0.000 0.260 218 P C -0.117 177.267 177.300 0.141 0.000 1.185 218 P CA 0.321 63.509 63.100 0.147 0.000 0.763 218 P CB 0.291 31.948 31.700 -0.072 0.000 0.776 219 R N 3.010 123.608 120.500 0.163 0.000 2.442 219 R HA 0.501 4.841 4.340 0.000 0.000 0.291 219 R C 0.273 176.612 176.300 0.065 0.000 1.069 219 R CA 0.491 56.657 56.100 0.109 0.000 1.022 219 R CB -0.204 30.162 30.300 0.110 0.000 0.976 219 R HN 0.726 nan 8.270 nan 0.000 0.443 220 G N 3.664 112.493 108.800 0.048 0.000 2.359 220 G HA2 -0.001 3.959 3.960 0.000 0.000 0.303 220 G HA3 -0.001 3.959 3.960 0.000 0.000 0.303 220 G C -2.364 172.549 174.900 0.022 0.000 1.293 220 G CA -0.654 44.464 45.100 0.030 0.000 0.964 220 G HN 0.707 nan 8.290 nan 0.000 0.531 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.106 63.100 0.011 0.000 0.800 221 P CB 0.000 31.704 31.700 0.007 0.000 0.726