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 1mj8_1_L DATA FIRST_RESID 1 DATA SEQUENCE EIVMTQAAPS VPVTPGESVS IScRSSSNGN TYLYWFLQRP GQSPQLLIYR DATA SEQUENCE MSNLASGVPD RFSGSGSGTA FTLRISRVEA EDVGVYYcLQ HLEYPFTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHXX DATA SEQUENCE XXXPIVKSFN RNEC 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 0.000 176.624 176.600 0.040 0.000 1.382 1 E CA 0.000 56.419 56.400 0.032 0.000 0.976 1 E CB 0.000 29.722 29.700 0.037 0.000 0.812 2 I N 1.776 122.374 120.570 0.046 0.000 2.452 2 I HA 0.153 4.322 4.170 -0.002 0.000 0.287 2 I C -0.229 175.926 176.117 0.063 0.000 1.079 2 I CA -0.782 60.551 61.300 0.055 0.000 1.387 2 I CB 1.089 39.124 38.000 0.059 0.000 1.404 2 I HN 0.287 nan 8.210 nan 0.000 0.522 3 V N 7.884 127.838 119.914 0.067 0.000 2.432 3 V HA 0.262 4.381 4.120 -0.002 0.000 0.275 3 V C 0.370 176.517 176.094 0.089 0.000 1.043 3 V CA -0.430 61.914 62.300 0.075 0.000 0.925 3 V CB 1.245 33.108 31.823 0.066 0.000 0.985 3 V HN 0.552 nan 8.190 nan 0.000 0.466 4 M N 4.114 123.774 119.600 0.100 0.000 2.149 4 M HA 0.412 4.891 4.480 -0.002 0.000 0.342 4 M C -0.161 176.213 176.300 0.123 0.000 1.068 4 M CA -0.146 55.223 55.300 0.114 0.000 0.991 4 M CB 1.125 33.788 32.600 0.105 0.000 1.596 4 M HN 0.527 nan 8.290 nan 0.000 0.439 5 T N 3.760 118.387 114.554 0.122 0.000 2.779 5 T HA 0.484 4.833 4.350 -0.002 0.000 0.280 5 T C -0.179 174.601 174.700 0.134 0.000 0.987 5 T CA -0.577 61.593 62.100 0.116 0.000 0.966 5 T CB 1.366 70.289 68.868 0.091 0.000 0.933 5 T HN 0.477 nan 8.240 nan 0.000 0.442 6 Q N 1.612 121.495 119.800 0.138 0.000 2.381 6 Q HA 0.495 4.834 4.340 -0.002 0.000 0.263 6 Q C 0.625 176.694 176.000 0.115 0.000 1.030 6 Q CA -0.633 55.263 55.803 0.155 0.000 0.772 6 Q CB 1.630 30.476 28.738 0.179 0.000 1.232 6 Q HN 0.841 nan 8.270 nan 0.000 0.476 7 A N 2.109 124.989 122.820 0.100 0.000 2.066 7 A HA 0.193 4.512 4.320 -0.002 0.000 0.218 7 A C 0.921 178.543 177.584 0.064 0.000 1.157 7 A CA 0.868 52.949 52.037 0.073 0.000 0.670 7 A CB 0.280 19.316 19.000 0.060 0.000 0.804 7 A HN 0.611 nan 8.150 nan 0.000 0.453 8 A N 0.051 122.914 122.820 0.072 0.000 2.260 8 A HA 0.617 4.936 4.320 -0.002 0.000 0.314 8 A C -1.672 175.947 177.584 0.058 0.000 1.257 8 A CA -1.454 50.618 52.037 0.057 0.000 0.871 8 A CB 0.678 19.710 19.000 0.053 0.000 1.166 8 A HN 0.102 nan 8.150 nan 0.000 0.522 9 P HA -0.029 nan 4.420 nan 0.000 0.221 9 P C 0.307 177.632 177.300 0.042 0.000 1.150 9 P CA 1.513 64.637 63.100 0.040 0.000 0.800 9 P CB 0.256 31.975 31.700 0.032 0.000 0.787 10 S N -2.842 112.885 115.700 0.044 0.000 2.588 10 S HA 0.610 5.079 4.470 -0.002 0.000 0.269 10 S C -1.476 173.150 174.600 0.044 0.000 1.157 10 S CA -0.816 57.415 58.200 0.052 0.000 0.824 10 S CB 1.843 65.075 63.200 0.052 0.000 1.126 10 S HN -0.142 nan 8.310 nan 0.000 0.464 11 V N 2.104 122.045 119.914 0.044 0.000 2.777 11 V HA 0.780 4.899 4.120 -0.002 0.000 0.306 11 V C -2.877 173.236 176.094 0.031 0.000 1.112 11 V CA -1.749 60.566 62.300 0.025 0.000 0.917 11 V CB 2.477 34.299 31.823 -0.002 0.000 1.018 11 V HN 0.975 nan 8.190 nan 0.000 0.426 12 P HA 0.594 nan 4.420 nan 0.000 0.287 12 P C -1.511 175.799 177.300 0.016 0.000 1.270 12 P CA -0.480 62.646 63.100 0.044 0.000 0.844 12 P CB 2.376 34.110 31.700 0.056 0.000 1.068 13 V N 1.139 121.063 119.914 0.018 0.000 3.000 13 V HA 0.331 4.450 4.120 -0.002 0.000 0.300 13 V C -0.875 175.214 176.094 -0.008 0.000 1.251 13 V CA -0.344 61.949 62.300 -0.011 0.000 0.972 13 V CB 2.411 34.210 31.823 -0.041 0.000 1.065 13 V HN 0.574 nan 8.190 nan 0.000 0.431 14 T N 8.414 122.956 114.554 -0.020 0.000 2.817 14 T HA 0.434 4.784 4.350 -0.002 0.000 0.293 14 T C -2.689 171.987 174.700 -0.040 0.000 0.964 14 T CA -0.756 61.327 62.100 -0.027 0.000 1.085 14 T CB 1.343 70.196 68.868 -0.025 0.000 0.921 14 T HN 0.700 nan 8.240 nan 0.000 0.502 15 P HA 0.152 nan 4.420 nan 0.000 0.265 15 P C 0.916 178.187 177.300 -0.048 0.000 1.193 15 P CA 0.454 63.525 63.100 -0.048 0.000 0.765 15 P CB 0.525 32.196 31.700 -0.049 0.000 0.823 16 G N 1.285 110.053 108.800 -0.053 0.000 2.213 16 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.236 16 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.236 16 G C 0.079 174.943 174.900 -0.060 0.000 0.991 16 G CA -0.174 44.895 45.100 -0.052 0.000 0.629 16 G HN 0.563 nan 8.290 nan 0.000 0.517 17 E N 0.521 120.682 120.200 -0.064 0.000 2.243 17 E HA 0.704 5.053 4.350 -0.002 0.000 0.260 17 E C -0.089 176.454 176.600 -0.095 0.000 0.985 17 E CA -0.386 55.973 56.400 -0.069 0.000 0.858 17 E CB 1.371 31.038 29.700 -0.056 0.000 1.210 17 E HN 0.176 nan 8.360 nan 0.000 0.411 18 S N 0.020 115.661 115.700 -0.098 0.000 2.585 18 S HA 0.515 4.984 4.470 -0.002 0.000 0.277 18 S C -0.337 174.185 174.600 -0.129 0.000 1.241 18 S CA -0.693 57.429 58.200 -0.129 0.000 1.041 18 S CB 1.505 64.633 63.200 -0.120 0.000 0.987 18 S HN 0.293 nan 8.310 nan 0.000 0.512 19 V N 1.679 121.491 119.914 -0.170 0.000 2.925 19 V HA 0.694 4.813 4.120 -0.002 0.000 0.311 19 V C -1.035 174.940 176.094 -0.198 0.000 1.104 19 V CA -0.383 61.819 62.300 -0.162 0.000 0.954 19 V CB 2.541 34.263 31.823 -0.168 0.000 1.022 19 V HN 0.873 nan 8.190 nan 0.000 0.427 20 S N 5.841 121.445 115.700 -0.160 0.000 2.502 20 S HA 0.706 5.175 4.470 -0.002 0.000 0.304 20 S C -0.754 173.755 174.600 -0.152 0.000 1.097 20 S CA -0.375 57.727 58.200 -0.164 0.000 1.045 20 S CB 1.337 64.477 63.200 -0.100 0.000 1.019 20 S HN 0.572 nan 8.310 nan 0.000 0.481 21 I N 2.852 123.295 120.570 -0.213 0.000 2.433 21 I HA 0.408 4.577 4.170 -0.002 0.000 0.292 21 I C 0.300 176.434 176.117 0.029 0.000 1.001 21 I CA -0.418 60.801 61.300 -0.135 0.000 1.119 21 I CB 1.994 39.836 38.000 -0.263 0.000 1.289 21 I HN 0.648 nan 8.210 nan 0.000 0.438 22 S N 4.809 120.613 115.700 0.173 0.000 2.681 22 S HA 0.781 5.250 4.470 -0.002 0.000 0.299 22 S C -0.672 174.185 174.600 0.428 0.000 1.113 22 S CA -0.670 57.706 58.200 0.293 0.000 1.013 22 S CB 2.199 65.493 63.200 0.156 0.000 1.076 22 S HN 0.819 nan 8.310 nan 0.000 0.534 23 c N 1.303 120.147 118.600 0.407 0.000 3.171 23 c HA 0.754 5.323 4.570 -0.002 0.000 0.336 23 c C -1.511 172.732 174.090 0.255 0.000 1.198 23 c CA -0.421 56.097 56.329 0.315 0.000 1.319 23 c CB 1.002 43.648 42.510 0.227 0.000 1.682 23 c HN 1.119 nan 8.230 nan 0.000 0.497 24 R N 2.277 122.890 120.500 0.187 0.000 2.771 24 R HA 0.724 5.063 4.340 -0.002 0.000 0.274 24 R C -0.828 175.582 176.300 0.184 0.000 0.987 24 R CA -0.314 55.847 56.100 0.102 0.000 0.908 24 R CB 2.523 32.835 30.300 0.019 0.000 1.213 24 R HN 0.923 nan 8.270 nan 0.000 0.468 25 S N -0.702 115.124 115.700 0.210 0.000 2.578 25 S HA 0.173 4.642 4.470 -0.002 0.000 0.301 25 S C 0.854 175.522 174.600 0.114 0.000 1.091 25 S CA -0.691 57.631 58.200 0.204 0.000 1.032 25 S CB 1.847 65.229 63.200 0.302 0.000 1.064 25 S HN 0.682 nan 8.310 nan 0.000 0.508 26 S N 0.364 116.120 115.700 0.094 0.000 2.561 26 S HA 0.017 4.486 4.470 -0.002 0.000 0.225 26 S C 1.153 175.789 174.600 0.060 0.000 0.977 26 S CA 0.613 58.852 58.200 0.065 0.000 0.926 26 S CB -0.653 62.581 63.200 0.058 0.000 0.769 26 S HN 1.172 nan 8.310 nan 0.000 0.533 27 S N 0.875 116.617 115.700 0.071 0.000 2.617 27 S HA 0.075 4.544 4.470 -0.002 0.000 0.278 27 S C 1.041 175.677 174.600 0.060 0.000 1.082 27 S CA 0.111 58.343 58.200 0.054 0.000 1.228 27 S CB -0.806 62.416 63.200 0.037 0.000 1.130 27 S HN 0.544 nan 8.310 nan 0.000 0.621 28 N N 2.168 120.918 118.700 0.083 0.000 2.461 28 N HA 0.304 5.043 4.740 -0.002 0.000 0.188 28 N C 1.372 176.926 175.510 0.073 0.000 1.134 28 N CA 1.053 54.152 53.050 0.081 0.000 0.878 28 N CB -0.260 38.290 38.487 0.104 0.000 0.972 28 N HN 0.802 nan 8.380 nan 0.000 0.456 29 G N -0.746 108.097 108.800 0.072 0.000 2.234 29 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.235 29 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.235 29 G C -0.212 174.702 174.900 0.024 0.000 0.997 29 G CA -0.013 45.113 45.100 0.043 0.000 0.623 29 G HN 0.490 nan 8.290 nan 0.000 0.514 30 N N 0.839 119.561 118.700 0.036 0.000 2.493 30 N HA 0.582 5.321 4.740 -0.002 0.000 0.275 30 N C -0.460 175.000 175.510 -0.084 0.000 1.186 30 N CA 0.370 53.357 53.050 -0.106 0.000 0.978 30 N CB 1.194 39.526 38.487 -0.260 0.000 1.184 30 N HN 0.144 nan 8.380 nan 0.000 0.487 31 T N 1.677 116.093 114.554 -0.230 0.000 2.791 31 T HA 0.249 4.598 4.350 -0.002 0.000 0.288 31 T C -0.311 174.195 174.700 -0.323 0.000 0.999 31 T CA -0.317 61.719 62.100 -0.107 0.000 0.952 31 T CB 0.049 68.908 68.868 -0.015 0.000 0.938 31 T HN 0.251 nan 8.240 nan 0.000 0.444 32 Y N 3.600 123.865 120.300 -0.058 0.000 2.830 32 Y HA 0.334 4.882 4.550 -0.002 0.000 0.371 32 Y C 0.258 176.121 175.900 -0.061 0.000 1.246 32 Y CA -0.711 57.374 58.100 -0.024 0.000 1.890 32 Y CB 0.001 38.493 38.460 0.052 0.000 1.995 32 Y HN 0.307 nan 8.280 nan 0.000 0.430 33 L N 1.979 123.066 121.223 -0.227 0.000 2.341 33 L HA 0.503 4.842 4.340 -0.002 0.000 0.278 33 L C -1.604 175.075 176.870 -0.319 0.000 1.005 33 L CA -0.777 53.829 54.840 -0.389 0.000 0.818 33 L CB 1.178 42.676 42.059 -0.935 0.000 1.259 33 L HN 0.201 nan 8.230 nan 0.000 0.418 34 Y N 2.791 122.852 120.300 -0.398 0.000 2.524 34 Y HA 0.471 5.020 4.550 -0.002 0.000 0.344 34 Y C -0.855 174.841 175.900 -0.339 0.000 1.012 34 Y CA -0.647 57.278 58.100 -0.293 0.000 1.068 34 Y CB 1.903 40.248 38.460 -0.191 0.000 1.249 34 Y HN 0.533 nan 8.280 nan 0.000 0.468 35 W N 2.283 123.561 121.300 -0.038 0.000 2.785 35 W HA 0.676 5.335 4.660 -0.003 0.000 0.333 35 W C -1.619 174.850 176.519 -0.083 0.000 1.062 35 W CA -0.516 56.882 57.345 0.088 0.000 1.233 35 W CB 1.456 30.977 29.460 0.102 0.000 1.413 35 W HN 0.209 nan 8.180 nan 0.000 0.489 36 F N 3.056 123.329 119.950 0.537 0.000 2.577 36 F HA 0.620 5.146 4.527 -0.003 0.000 0.318 36 F C -0.507 175.470 175.800 0.295 0.000 1.065 36 F CA -1.290 56.925 58.000 0.358 0.000 0.929 36 F CB 1.461 40.651 39.000 0.317 0.000 1.237 36 F HN -0.006 nan 8.300 nan 0.000 0.468 37 L N 2.184 123.572 121.223 0.276 0.000 2.346 37 L HA 0.580 4.919 4.340 -0.002 0.000 0.276 37 L C -1.099 175.793 176.870 0.036 0.000 1.006 37 L CA -0.346 54.439 54.840 -0.092 0.000 0.817 37 L CB 1.812 43.702 42.059 -0.282 0.000 1.272 37 L HN 0.709 nan 8.230 nan 0.000 0.421 38 Q N 4.440 124.246 119.800 0.010 0.000 2.309 38 Q HA 0.495 4.834 4.340 -0.002 0.000 0.270 38 Q C -1.144 174.860 176.000 0.007 0.000 1.023 38 Q CA -0.674 55.164 55.803 0.058 0.000 0.758 38 Q CB 1.385 30.213 28.738 0.151 0.000 1.247 38 Q HN 0.728 nan 8.270 nan 0.000 0.455 39 R N 3.562 124.062 120.500 -0.000 0.000 2.500 39 R HA 0.401 4.740 4.340 -0.002 0.000 0.275 39 R C -2.353 173.959 176.300 0.020 0.000 1.051 39 R CA -1.833 54.269 56.100 0.004 0.000 1.088 39 R CB 0.494 30.795 30.300 0.003 0.000 1.063 39 R HN 0.472 nan 8.270 nan 0.000 0.511 40 P HA -0.044 nan 4.420 nan 0.000 0.262 40 P C 0.384 177.698 177.300 0.024 0.000 1.182 40 P CA 0.825 63.946 63.100 0.034 0.000 0.761 40 P CB 0.460 32.187 31.700 0.044 0.000 0.795 41 G N 1.446 110.258 108.800 0.021 0.000 2.168 41 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.257 41 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.257 41 G C -0.116 174.788 174.900 0.006 0.000 0.997 41 G CA -0.083 45.024 45.100 0.013 0.000 0.708 41 G HN 0.606 nan 8.290 nan 0.000 0.520 42 Q N -0.592 119.210 119.800 0.005 0.000 2.456 42 Q HA 0.626 4.965 4.340 -0.002 0.000 0.283 42 Q C 0.149 176.145 176.000 -0.006 0.000 1.084 42 Q CA -0.329 55.474 55.803 0.001 0.000 0.801 42 Q CB 1.942 30.683 28.738 0.006 0.000 1.434 42 Q HN 0.548 nan 8.270 nan 0.000 0.419 43 S N 0.177 115.872 115.700 -0.008 0.000 2.632 43 S HA 0.506 4.975 4.470 -0.002 0.000 0.267 43 S C -2.415 172.184 174.600 -0.001 0.000 1.276 43 S CA -1.106 57.082 58.200 -0.021 0.000 0.998 43 S CB 0.249 63.439 63.200 -0.017 0.000 0.953 43 S HN 0.266 nan 8.310 nan 0.000 0.547 44 P HA 0.179 nan 4.420 nan 0.000 0.269 44 P C -0.976 176.428 177.300 0.172 0.000 1.209 44 P CA -0.197 62.932 63.100 0.049 0.000 0.776 44 P CB 0.175 31.806 31.700 -0.114 0.000 0.876 45 Q N 1.699 121.651 119.800 0.253 0.000 2.330 45 Q HA 0.534 4.873 4.340 -0.002 0.000 0.269 45 Q C -0.992 175.169 176.000 0.268 0.000 1.022 45 Q CA -1.275 54.659 55.803 0.218 0.000 0.796 45 Q CB 1.365 30.149 28.738 0.077 0.000 1.271 45 Q HN 0.188 nan 8.270 nan 0.000 0.450 46 L N 3.761 125.088 121.223 0.172 0.000 2.455 46 L HA 0.086 4.425 4.340 -0.002 0.000 0.272 46 L C -0.351 176.440 176.870 -0.132 0.000 1.174 46 L CA 0.535 55.268 54.840 -0.179 0.000 0.869 46 L CB 0.316 42.291 42.059 -0.140 0.000 1.130 46 L HN 0.951 nan 8.230 nan 0.000 0.474 47 L N 5.082 126.210 121.223 -0.157 0.000 2.433 47 L HA 0.315 4.654 4.340 -0.002 0.000 0.200 47 L C -0.067 176.785 176.870 -0.031 0.000 1.059 47 L CA 0.017 54.795 54.840 -0.102 0.000 0.835 47 L CB 0.164 42.194 42.059 -0.050 0.000 1.076 47 L HN 0.439 nan 8.230 nan 0.000 0.481 48 I N -0.161 120.411 120.570 0.003 0.000 2.619 48 I HA 0.274 4.443 4.170 -0.002 0.000 0.292 48 I C -1.192 174.833 176.117 -0.153 0.000 1.100 48 I CA -0.637 60.656 61.300 -0.013 0.000 1.043 48 I CB 1.867 39.944 38.000 0.128 0.000 1.239 48 I HN 0.002 nan 8.210 nan 0.000 0.420 49 Y N 2.661 122.704 120.300 -0.428 0.000 2.485 49 Y HA 0.685 5.235 4.550 -0.000 0.000 0.345 49 Y C 0.482 175.908 175.900 -0.791 0.000 0.998 49 Y CA -1.711 55.837 58.100 -0.921 0.000 1.059 49 Y CB 1.115 39.163 38.460 -0.688 0.000 1.234 49 Y HN 0.605 nan 8.280 nan 0.000 0.461 50 R N 4.002 123.896 120.500 -1.010 0.000 3.251 50 R HA -0.321 4.018 4.340 -0.002 0.000 0.249 50 R C 0.698 176.692 176.300 -0.511 0.000 0.949 50 R CA 0.933 56.612 56.100 -0.702 0.000 0.645 50 R CB -1.211 28.728 30.300 -0.602 0.000 1.065 50 R HN 1.172 nan 8.270 nan 0.000 0.452 51 M N -1.829 117.514 119.600 -0.428 0.000 2.798 51 M HA -0.413 4.066 4.480 -0.002 0.000 0.145 51 M C 0.628 176.861 176.300 -0.112 0.000 0.700 51 M CA 2.653 57.823 55.300 -0.217 0.000 0.553 51 M CB -0.964 31.549 32.600 -0.145 0.000 2.039 51 M HN 0.554 nan 8.290 nan 0.000 0.258 52 S N -1.877 113.690 115.700 -0.221 0.000 2.817 52 S HA 0.321 4.790 4.470 -0.002 0.000 0.262 52 S C -0.174 174.263 174.600 -0.271 0.000 1.051 52 S CA -0.166 57.930 58.200 -0.174 0.000 1.185 52 S CB 0.015 63.141 63.200 -0.124 0.000 1.152 52 S HN 0.642 nan 8.310 nan 0.000 0.653 53 N N 2.228 120.623 118.700 -0.508 0.000 2.434 53 N HA 0.500 5.239 4.740 -0.002 0.000 0.272 53 N C -1.058 174.154 175.510 -0.496 0.000 1.040 53 N CA -0.580 52.063 53.050 -0.677 0.000 0.956 53 N CB 1.123 38.755 38.487 -1.425 0.000 1.108 53 N HN 0.207 nan 8.380 nan 0.000 0.481 54 L N 2.610 123.711 121.223 -0.203 0.000 2.360 54 L HA 0.409 4.748 4.340 -0.002 0.000 0.276 54 L C 0.194 177.130 176.870 0.109 0.000 1.121 54 L CA -0.107 54.712 54.840 -0.035 0.000 0.845 54 L CB -0.145 41.912 42.059 -0.003 0.000 1.143 54 L HN 0.668 nan 8.230 nan 0.000 0.452 55 A N 3.744 126.646 122.820 0.136 0.000 2.366 55 A HA 0.404 4.723 4.320 -0.002 0.000 0.249 55 A C 0.389 178.007 177.584 0.056 0.000 1.084 55 A CA -0.016 52.110 52.037 0.149 0.000 0.794 55 A CB 0.162 19.195 19.000 0.055 0.000 1.034 55 A HN 0.813 nan 8.150 nan 0.000 0.491 56 S N -0.155 115.561 115.700 0.027 0.000 2.549 56 S HA 0.399 4.868 4.470 -0.002 0.000 0.286 56 S C 1.422 176.019 174.600 -0.004 0.000 1.314 56 S CA 1.002 59.207 58.200 0.009 0.000 1.062 56 S CB -0.193 63.003 63.200 -0.006 0.000 0.865 56 S HN 2.480 nan 8.310 nan 0.000 0.498 57 G N 2.543 111.342 108.800 -0.001 0.000 2.162 57 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.260 57 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.260 57 G C 0.033 174.920 174.900 -0.021 0.000 0.976 57 G CA 0.237 45.333 45.100 -0.007 0.000 0.655 57 G HN 1.021 nan 8.290 nan 0.000 0.533 58 V N 2.816 122.712 119.914 -0.030 0.000 2.427 58 V HA 0.517 4.636 4.120 -0.002 0.000 0.286 58 V C -1.157 174.953 176.094 0.026 0.000 1.034 58 V CA -1.537 60.719 62.300 -0.072 0.000 0.893 58 V CB 1.644 33.379 31.823 -0.146 0.000 0.982 58 V HN 0.216 nan 8.190 nan 0.000 0.452 59 P HA 0.121 nan 4.420 nan 0.000 0.269 59 P C 0.143 177.568 177.300 0.208 0.000 1.215 59 P CA -0.185 63.017 63.100 0.170 0.000 0.780 59 P CB 0.800 32.630 31.700 0.215 0.000 0.898 60 D N 1.426 121.894 120.400 0.112 0.000 2.384 60 D HA -0.116 4.523 4.640 -0.002 0.000 0.222 60 D C 1.605 177.937 176.300 0.052 0.000 0.976 60 D CA 0.877 54.922 54.000 0.074 0.000 0.915 60 D CB -0.008 40.810 40.800 0.031 0.000 0.896 60 D HN 0.438 nan 8.370 nan 0.000 0.523 61 R N -0.320 120.211 120.500 0.051 0.000 2.237 61 R HA -0.008 4.331 4.340 -0.002 0.000 0.219 61 R C 0.332 176.485 176.300 -0.246 0.000 1.080 61 R CA 0.316 56.347 56.100 -0.115 0.000 0.995 61 R CB 0.013 30.192 30.300 -0.201 0.000 0.875 61 R HN 0.084 nan 8.270 nan 0.000 0.462 62 F N 0.533 120.450 119.950 -0.056 0.000 2.394 62 F HA 0.211 4.738 4.527 -0.000 0.000 0.340 62 F C 0.677 176.423 175.800 -0.091 0.000 1.105 62 F CA -0.397 57.554 58.000 -0.082 0.000 1.124 62 F CB 1.518 40.488 39.000 -0.051 0.000 1.145 62 F HN -0.126 nan 8.300 nan 0.000 0.505 63 S N 1.107 116.813 115.700 0.010 0.000 2.596 63 S HA 0.941 5.410 4.470 -0.002 0.000 0.270 63 S C -0.795 173.770 174.600 -0.058 0.000 1.155 63 S CA -0.794 57.392 58.200 -0.023 0.000 0.827 63 S CB 1.763 64.935 63.200 -0.047 0.000 1.130 63 S HN 0.968 nan 8.310 nan 0.000 0.467 64 G N 0.078 108.860 108.800 -0.029 0.000 2.620 64 G HA2 0.754 4.714 3.960 -0.002 0.000 0.301 64 G HA3 0.754 4.714 3.960 -0.002 0.000 0.301 64 G C -0.822 174.110 174.900 0.053 0.000 1.347 64 G CA -0.307 44.806 45.100 0.022 0.000 0.971 64 G HN 1.652 nan 8.290 nan 0.000 0.488 65 S N -0.709 115.065 115.700 0.124 0.000 2.656 65 S HA 0.980 5.449 4.470 -0.002 0.000 0.273 65 S C -0.180 174.549 174.600 0.215 0.000 1.168 65 S CA -0.138 58.132 58.200 0.115 0.000 0.817 65 S CB 1.831 65.063 63.200 0.054 0.000 1.146 65 S HN 2.455 nan 8.310 nan 0.000 0.475 66 G N 0.155 109.054 108.800 0.166 0.000 2.321 66 G HA2 0.498 4.458 3.960 -0.002 0.000 0.298 66 G HA3 0.498 4.458 3.960 -0.002 0.000 0.298 66 G C -0.458 174.499 174.900 0.094 0.000 1.385 66 G CA -0.004 45.199 45.100 0.172 0.000 0.856 66 G HN 1.649 nan 8.290 nan 0.000 0.584 67 S N -1.205 114.477 115.700 -0.030 0.000 2.397 67 S HA 0.710 5.179 4.470 -0.002 0.000 0.261 67 S C 1.814 176.435 174.600 0.036 0.000 1.151 67 S CA 0.764 58.950 58.200 -0.024 0.000 1.022 67 S CB 0.884 64.032 63.200 -0.088 0.000 1.187 67 S HN 1.939 nan 8.310 nan 0.000 0.473 68 G N -0.173 108.636 108.800 0.016 0.000 2.494 68 G HA2 0.143 4.102 3.960 -0.002 0.000 0.216 68 G HA3 0.143 4.102 3.960 -0.002 0.000 0.216 68 G C 1.140 176.103 174.900 0.104 0.000 1.140 68 G CA 1.017 46.184 45.100 0.112 0.000 0.801 68 G HN 0.961 nan 8.290 nan 0.000 0.536 69 T N -3.868 110.577 114.554 -0.181 0.000 3.016 69 T HA 0.631 4.980 4.350 -0.002 0.000 0.271 69 T C 0.500 174.758 174.700 -0.737 0.000 0.968 69 T CA 0.553 62.497 62.100 -0.260 0.000 0.891 69 T CB 0.875 69.689 68.868 -0.090 0.000 1.149 69 T HN 0.429 nan 8.240 nan 0.000 0.524 70 A N 1.166 123.377 122.820 -1.014 0.000 2.335 70 A HA 0.778 5.097 4.320 -0.002 0.000 0.304 70 A C -1.315 175.689 177.584 -0.967 0.000 1.118 70 A CA -0.751 50.786 52.037 -0.832 0.000 0.757 70 A CB 0.923 19.727 19.000 -0.327 0.000 1.188 70 A HN 0.313 nan 8.150 nan 0.000 0.460 71 F N 0.309 120.334 119.950 0.125 0.000 2.593 71 F HA 0.795 5.321 4.527 -0.001 0.000 0.320 71 F C 0.409 176.401 175.800 0.320 0.000 1.060 71 F CA -0.607 57.516 58.000 0.205 0.000 0.940 71 F CB 2.667 41.785 39.000 0.197 0.000 1.268 71 F HN 0.380 nan 8.300 nan 0.000 0.475 72 T N 2.597 117.446 114.554 0.493 0.000 2.971 72 T HA 0.482 4.831 4.350 -0.002 0.000 0.304 72 T C -1.568 173.171 174.700 0.066 0.000 1.038 72 T CA -0.429 61.835 62.100 0.273 0.000 1.007 72 T CB 1.741 70.664 68.868 0.092 0.000 1.055 72 T HN 0.506 nan 8.240 nan 0.000 0.451 73 L N 3.860 124.839 121.223 -0.407 0.000 2.264 73 L HA 0.624 4.963 4.340 -0.002 0.000 0.289 73 L C -0.330 176.262 176.870 -0.465 0.000 1.044 73 L CA -0.192 54.164 54.840 -0.806 0.000 0.807 73 L CB 0.439 41.486 42.059 -1.687 0.000 1.192 73 L HN 0.528 nan 8.230 nan 0.000 0.425 74 R N 6.058 126.365 120.500 -0.322 0.000 2.445 74 R HA 0.648 4.987 4.340 -0.002 0.000 0.308 74 R C -1.096 174.998 176.300 -0.343 0.000 0.961 74 R CA -0.526 55.410 56.100 -0.274 0.000 0.862 74 R CB 1.584 31.775 30.300 -0.181 0.000 1.144 74 R HN 0.618 nan 8.270 nan 0.000 0.447 75 I N 1.510 121.834 120.570 -0.410 0.000 2.411 75 I HA 0.191 4.360 4.170 -0.002 0.000 0.284 75 I C 0.037 175.913 176.117 -0.401 0.000 1.012 75 I CA -0.503 60.442 61.300 -0.591 0.000 1.119 75 I CB 1.903 39.479 38.000 -0.707 0.000 1.261 75 I HN 0.491 nan 8.210 nan 0.000 0.448 76 S N 5.548 121.037 115.700 -0.351 0.000 2.610 76 S HA 0.410 4.879 4.470 -0.002 0.000 0.273 76 S C 0.535 175.013 174.600 -0.205 0.000 1.274 76 S CA -0.373 57.692 58.200 -0.224 0.000 1.023 76 S CB 0.454 63.555 63.200 -0.166 0.000 0.962 76 S HN 0.705 nan 8.310 nan 0.000 0.523 77 R N 0.995 121.409 120.500 -0.143 0.000 3.092 77 R HA -0.120 4.219 4.340 -0.002 0.000 0.245 77 R C -0.354 175.876 176.300 -0.118 0.000 0.881 77 R CA 0.157 56.191 56.100 -0.109 0.000 0.614 77 R CB -2.302 27.947 30.300 -0.085 0.000 1.128 77 R HN 0.430 nan 8.270 nan 0.000 0.483 78 V N 1.551 121.386 119.914 -0.131 0.000 2.644 78 V HA -0.113 4.006 4.120 -0.002 0.000 0.305 78 V C 1.217 177.273 176.094 -0.064 0.000 1.053 78 V CA 1.003 63.231 62.300 -0.119 0.000 1.186 78 V CB 0.579 32.334 31.823 -0.112 0.000 0.895 78 V HN 0.342 nan 8.190 nan 0.000 0.490 79 E N 2.826 123.006 120.200 -0.033 0.000 2.235 79 E HA 0.571 4.920 4.350 -0.002 0.000 0.265 79 E C 0.968 177.575 176.600 0.011 0.000 0.940 79 E CA -0.275 56.121 56.400 -0.006 0.000 0.819 79 E CB 1.662 31.372 29.700 0.016 0.000 1.206 79 E HN 0.641 nan 8.360 nan 0.000 0.409 80 A N 1.508 124.328 122.820 -0.001 0.000 1.948 80 A HA -0.250 4.069 4.320 -0.002 0.000 0.220 80 A C 1.842 179.439 177.584 0.021 0.000 1.177 80 A CA 1.731 53.765 52.037 -0.004 0.000 0.636 80 A CB -0.416 18.568 19.000 -0.026 0.000 0.815 80 A HN 0.764 nan 8.150 nan 0.000 0.449 81 E N -0.199 120.023 120.200 0.036 0.000 2.409 81 E HA -0.171 4.178 4.350 -0.002 0.000 0.198 81 E C 0.273 176.936 176.600 0.103 0.000 1.024 81 E CA 0.805 57.239 56.400 0.055 0.000 0.861 81 E CB -0.122 29.612 29.700 0.056 0.000 0.788 81 E HN 0.536 nan 8.360 nan 0.000 0.521 82 D N 0.720 121.202 120.400 0.138 0.000 2.363 82 D HA -0.050 4.589 4.640 -0.002 0.000 0.226 82 D C 0.673 177.124 176.300 0.252 0.000 1.020 82 D CA 0.260 54.409 54.000 0.249 0.000 0.892 82 D CB 0.050 40.994 40.800 0.239 0.000 0.900 82 D HN 0.103 nan 8.370 nan 0.000 0.531 83 V N -1.368 118.634 119.914 0.147 0.000 2.763 83 V HA 0.601 4.720 4.120 -0.002 0.000 0.306 83 V C 0.821 176.980 176.094 0.108 0.000 1.059 83 V CA 0.126 62.508 62.300 0.136 0.000 1.138 83 V CB 0.697 32.559 31.823 0.066 0.000 0.940 83 V HN 0.256 nan 8.190 nan 0.000 0.489 84 G N 2.347 111.217 108.800 0.115 0.000 2.356 84 G HA2 0.376 4.335 3.960 -0.002 0.000 0.288 84 G HA3 0.376 4.335 3.960 -0.002 0.000 0.288 84 G C -1.374 173.522 174.900 -0.005 0.000 1.302 84 G CA -0.266 44.840 45.100 0.010 0.000 0.887 84 G HN 1.251 nan 8.290 nan 0.000 0.521 85 V N 0.519 120.375 119.914 -0.097 0.000 2.435 85 V HA 0.611 4.730 4.120 -0.002 0.000 0.290 85 V C -1.001 174.950 176.094 -0.238 0.000 1.030 85 V CA -0.604 61.637 62.300 -0.100 0.000 0.881 85 V CB 1.195 32.952 31.823 -0.111 0.000 0.983 85 V HN 0.577 nan 8.190 nan 0.000 0.445 86 Y N 4.022 124.302 120.300 -0.034 0.000 2.331 86 Y HA 0.626 5.175 4.550 -0.001 0.000 0.338 86 Y C -0.455 175.530 175.900 0.141 0.000 0.992 86 Y CA -0.551 57.644 58.100 0.157 0.000 1.121 86 Y CB 1.301 39.867 38.460 0.176 0.000 1.184 86 Y HN 0.527 nan 8.280 nan 0.000 0.469 87 Y N 1.865 122.505 120.300 0.567 0.000 2.409 87 Y HA 0.535 5.085 4.550 -0.001 0.000 0.343 87 Y C 0.131 176.329 175.900 0.498 0.000 0.973 87 Y CA -1.365 57.033 58.100 0.498 0.000 1.064 87 Y CB 1.308 40.007 38.460 0.398 0.000 1.207 87 Y HN 0.709 nan 8.280 nan 0.000 0.452 88 c N 2.783 121.567 118.600 0.306 0.000 2.358 88 c HA 0.925 5.494 4.570 -0.002 0.000 0.354 88 c C -0.495 173.625 174.090 0.051 0.000 1.183 88 c CA -1.205 54.983 56.329 -0.235 0.000 2.150 88 c CB 0.590 42.650 42.510 -0.749 0.000 2.361 88 c HN 0.935 nan 8.230 nan 0.000 0.535 89 L N 1.843 123.012 121.223 -0.091 0.000 2.472 89 L HA 0.609 4.948 4.340 -0.002 0.000 0.260 89 L C -0.963 175.786 176.870 -0.201 0.000 0.963 89 L CA -0.273 54.446 54.840 -0.202 0.000 0.829 89 L CB 2.121 43.981 42.059 -0.332 0.000 1.348 89 L HN 0.974 nan 8.230 nan 0.000 0.408 90 Q N 2.493 122.174 119.800 -0.199 0.000 2.245 90 Q HA 0.374 4.713 4.340 -0.002 0.000 0.256 90 Q C -0.607 175.294 176.000 -0.166 0.000 0.942 90 Q CA -0.236 55.501 55.803 -0.110 0.000 0.896 90 Q CB 1.305 30.024 28.738 -0.032 0.000 1.272 90 Q HN 0.653 nan 8.270 nan 0.000 0.442 91 H N 2.906 121.843 119.070 -0.222 0.000 2.510 91 H HA 0.226 4.781 4.556 -0.002 0.000 0.266 91 H C -0.156 175.122 175.328 -0.083 0.000 1.146 91 H CA -0.090 55.681 56.048 -0.461 0.000 0.993 91 H CB 0.772 30.168 29.762 -0.610 0.000 1.727 91 H HN 0.770 nan 8.280 nan 0.000 0.590 92 L N 0.138 121.423 121.223 0.104 0.000 2.127 92 L HA 0.207 4.546 4.340 -0.002 0.000 0.203 92 L C -0.016 176.803 176.870 -0.085 0.000 1.080 92 L CA 1.311 56.138 54.840 -0.021 0.000 0.768 92 L CB 0.425 42.505 42.059 0.034 0.000 0.924 92 L HN 0.168 nan 8.230 nan 0.000 0.444 93 E N -2.370 117.808 120.200 -0.037 0.000 2.408 93 E HA 0.279 4.628 4.350 -0.002 0.000 0.275 93 E C -1.642 174.849 176.600 -0.181 0.000 0.935 93 E CA -0.873 55.449 56.400 -0.131 0.000 0.775 93 E CB 1.283 30.953 29.700 -0.050 0.000 1.277 93 E HN -0.145 nan 8.360 nan 0.000 0.455 94 Y N 1.713 121.903 120.300 -0.184 0.000 2.309 94 Y HA 0.231 4.780 4.550 -0.002 0.000 0.327 94 Y C -1.585 174.209 175.900 -0.177 0.000 1.172 94 Y CA -1.783 56.111 58.100 -0.342 0.000 1.280 94 Y CB 0.110 38.345 38.460 -0.374 0.000 1.234 94 Y HN 0.277 nan 8.280 nan 0.000 0.512 95 P HA 0.218 nan 4.420 nan 0.000 0.282 95 P C -1.018 176.281 177.300 -0.001 0.000 1.249 95 P CA -0.403 62.674 63.100 -0.038 0.000 0.806 95 P CB 0.752 32.437 31.700 -0.025 0.000 0.984 96 F N 0.974 120.905 119.950 -0.032 0.000 2.506 96 F HA 0.272 4.798 4.527 -0.003 0.000 0.351 96 F C 1.501 177.207 175.800 -0.156 0.000 1.136 96 F CA 0.147 58.038 58.000 -0.182 0.000 1.298 96 F CB -0.101 38.723 39.000 -0.294 0.000 1.145 96 F HN 0.267 nan 8.300 nan 0.000 0.593 97 T N 0.022 114.576 114.554 -0.000 0.000 2.912 97 T HA 0.726 5.075 4.350 -0.002 0.000 0.299 97 T C -0.955 173.688 174.700 -0.095 0.000 1.052 97 T CA -0.821 61.285 62.100 0.010 0.000 0.996 97 T CB 1.257 70.165 68.868 0.067 0.000 1.070 97 T HN 0.160 nan 8.240 nan 0.000 0.465 98 F N 0.704 120.680 119.950 0.044 0.000 2.470 98 F HA 0.697 5.222 4.527 -0.002 0.000 0.329 98 F C 1.297 177.166 175.800 0.115 0.000 1.072 98 F CA -0.492 57.545 58.000 0.062 0.000 0.989 98 F CB 1.516 40.523 39.000 0.012 0.000 1.193 98 F HN 0.992 nan 8.300 nan 0.000 0.481 99 G N 0.130 109.150 108.800 0.367 0.000 2.616 99 G HA2 0.410 4.370 3.960 -0.002 0.000 0.268 99 G HA3 0.410 4.370 3.960 -0.002 0.000 0.268 99 G C 0.563 175.670 174.900 0.345 0.000 1.213 99 G CA -0.189 45.080 45.100 0.282 0.000 0.926 99 G HN 0.882 nan 8.290 nan 0.000 0.523 100 A N -0.941 122.021 122.820 0.237 0.000 2.206 100 A HA 0.516 4.835 4.320 -0.002 0.000 0.211 100 A C 1.476 179.145 177.584 0.142 0.000 1.158 100 A CA 1.380 53.544 52.037 0.211 0.000 0.761 100 A CB -0.924 18.156 19.000 0.134 0.000 0.801 100 A HN 2.558 nan 8.150 nan 0.000 0.473 101 G N -2.229 106.581 108.800 0.016 0.000 2.719 101 G HA2 0.099 4.058 3.960 -0.002 0.000 0.686 101 G HA3 0.099 4.058 3.960 -0.002 0.000 0.686 101 G C -0.502 174.322 174.900 -0.126 0.000 1.201 101 G CA -0.336 44.522 45.100 -0.403 0.000 0.768 101 G HN 0.684 nan 8.290 nan 0.000 0.629 102 T N 2.174 116.693 114.554 -0.057 0.000 2.840 102 T HA 0.496 4.845 4.350 -0.002 0.000 0.287 102 T C 0.218 174.977 174.700 0.099 0.000 0.991 102 T CA -0.630 61.505 62.100 0.058 0.000 0.964 102 T CB 1.615 70.558 68.868 0.124 0.000 0.954 102 T HN 0.722 nan 8.240 nan 0.000 0.438 103 K N 3.383 123.830 120.400 0.078 0.000 2.297 103 K HA 0.383 4.702 4.320 -0.002 0.000 0.286 103 K C -0.523 176.165 176.600 0.146 0.000 1.053 103 K CA -0.739 55.617 56.287 0.113 0.000 0.940 103 K CB 0.452 33.001 32.500 0.081 0.000 1.019 103 K HN 0.340 nan 8.250 nan 0.000 0.475 104 L N 4.797 126.150 121.223 0.217 0.000 2.281 104 L HA 0.210 4.549 4.340 -0.002 0.000 0.285 104 L C -0.907 176.050 176.870 0.145 0.000 1.074 104 L CA 0.482 55.423 54.840 0.169 0.000 0.817 104 L CB 0.851 43.055 42.059 0.242 0.000 1.168 104 L HN 0.635 nan 8.230 nan 0.000 0.434 105 E N 6.031 126.301 120.200 0.117 0.000 2.165 105 E HA 0.343 4.692 4.350 -0.002 0.000 0.266 105 E C -1.107 175.568 176.600 0.126 0.000 0.889 105 E CA -0.860 55.627 56.400 0.146 0.000 0.756 105 E CB 1.864 31.662 29.700 0.164 0.000 1.131 105 E HN 0.425 nan 8.360 nan 0.000 0.411 106 L N 2.948 124.241 121.223 0.117 0.000 2.350 106 L HA 0.313 4.652 4.340 -0.002 0.000 0.275 106 L C 0.358 177.276 176.870 0.080 0.000 1.099 106 L CA -0.007 54.871 54.840 0.063 0.000 0.808 106 L CB 0.760 42.824 42.059 0.008 0.000 1.149 106 L HN 0.442 nan 8.230 nan 0.000 0.442 107 K N 3.241 123.653 120.400 0.020 0.000 2.098 107 K HA 0.663 4.982 4.320 -0.002 0.000 0.258 107 K C -0.417 176.044 176.600 -0.232 0.000 0.973 107 K CA -0.585 55.690 56.287 -0.019 0.000 0.898 107 K CB 1.885 34.408 32.500 0.039 0.000 1.057 107 K HN 0.609 nan 8.250 nan 0.000 0.447 108 R N -0.713 119.485 120.500 -0.503 0.000 2.756 108 R HA 0.580 4.919 4.340 -0.002 0.000 0.273 108 R C -1.552 174.509 176.300 -0.399 0.000 1.030 108 R CA -1.113 54.709 56.100 -0.463 0.000 0.887 108 R CB 0.568 30.539 30.300 -0.549 0.000 1.274 108 R HN 0.536 nan 8.270 nan 0.000 0.461 109 A N 0.902 123.608 122.820 -0.189 0.000 2.407 109 A HA 0.295 4.615 4.320 -0.002 0.000 0.248 109 A C -0.624 177.023 177.584 0.106 0.000 1.082 109 A CA -0.284 51.742 52.037 -0.018 0.000 0.785 109 A CB -0.043 18.960 19.000 0.005 0.000 1.020 109 A HN 0.625 nan 8.150 nan 0.000 0.489 110 D N 0.437 120.981 120.400 0.240 0.000 2.443 110 D HA 0.435 5.074 4.640 -0.002 0.000 0.239 110 D C 0.099 176.569 176.300 0.283 0.000 1.136 110 D CA 1.429 55.650 54.000 0.368 0.000 0.879 110 D CB 0.890 41.852 40.800 0.270 0.000 1.195 110 D HN 0.749 nan 8.370 nan 0.000 0.443 111 A N 0.960 123.993 122.820 0.355 0.000 2.427 111 A HA 0.685 5.004 4.320 -0.002 0.000 0.298 111 A C -0.474 177.253 177.584 0.239 0.000 1.036 111 A CA -0.689 51.496 52.037 0.248 0.000 0.701 111 A CB 1.461 20.587 19.000 0.210 0.000 1.250 111 A HN 0.549 nan 8.150 nan 0.000 0.412 112 A N 3.603 126.523 122.820 0.168 0.000 2.322 112 A HA 0.783 5.102 4.320 -0.002 0.000 0.269 112 A C -2.213 175.415 177.584 0.072 0.000 1.094 112 A CA -1.403 50.695 52.037 0.103 0.000 0.807 112 A CB -0.231 18.828 19.000 0.099 0.000 1.047 112 A HN 0.627 nan 8.150 nan 0.000 0.487 113 P HA 0.184 nan 4.420 nan 0.000 0.274 113 P C -0.525 176.824 177.300 0.082 0.000 1.231 113 P CA 0.061 63.218 63.100 0.095 0.000 0.790 113 P CB 0.599 32.282 31.700 -0.028 0.000 0.951 114 T N 1.735 116.359 114.554 0.116 0.000 2.738 114 T HA 0.308 4.657 4.350 -0.002 0.000 0.298 114 T C 0.079 174.841 174.700 0.105 0.000 0.962 114 T CA -0.274 61.879 62.100 0.089 0.000 0.972 114 T CB 0.196 69.116 68.868 0.086 0.000 0.928 114 T HN 0.085 nan 8.240 nan 0.000 0.474 115 V N 3.629 123.585 119.914 0.070 0.000 2.435 115 V HA 0.623 4.742 4.120 -0.002 0.000 0.290 115 V C 0.021 176.156 176.094 0.068 0.000 1.030 115 V CA -0.668 61.674 62.300 0.069 0.000 0.881 115 V CB 1.838 33.662 31.823 0.002 0.000 0.983 115 V HN 0.911 nan 8.190 nan 0.000 0.445 116 S N 4.875 120.652 115.700 0.127 0.000 2.571 116 S HA 0.662 5.131 4.470 -0.002 0.000 0.284 116 S C -0.673 173.927 174.600 0.000 0.000 1.128 116 S CA -0.389 57.844 58.200 0.054 0.000 0.970 116 S CB 1.878 65.201 63.200 0.205 0.000 1.039 116 S HN 0.687 nan 8.310 nan 0.000 0.485 117 I N 2.581 123.019 120.570 -0.219 0.000 2.562 117 I HA 0.674 4.843 4.170 -0.002 0.000 0.301 117 I C -1.845 174.001 176.117 -0.451 0.000 1.003 117 I CA -1.129 60.106 61.300 -0.108 0.000 1.127 117 I CB 1.027 39.082 38.000 0.092 0.000 1.304 117 I HN 0.575 nan 8.210 nan 0.000 0.446 118 F N 6.623 126.605 119.950 0.055 0.000 2.536 118 F HA 0.507 5.034 4.527 -0.000 0.000 0.322 118 F C -2.307 173.363 175.800 -0.216 0.000 1.144 118 F CA -2.004 55.944 58.000 -0.086 0.000 0.924 118 F CB 1.405 40.391 39.000 -0.025 0.000 1.181 118 F HN 0.256 nan 8.300 nan 0.000 0.438 119 P HA 0.228 nan 4.420 nan 0.000 0.272 119 P C -2.562 174.599 177.300 -0.233 0.000 1.240 119 P CA -1.210 61.561 63.100 -0.547 0.000 0.791 119 P CB 0.099 31.298 31.700 -0.836 0.000 0.978 120 P HA 0.012 nan 4.420 nan 0.000 0.268 120 P C -0.047 177.151 177.300 -0.170 0.000 1.208 120 P CA 0.221 63.146 63.100 -0.292 0.000 0.777 120 P CB 0.247 31.631 31.700 -0.527 0.000 0.875 121 S N 0.940 116.569 115.700 -0.118 0.000 2.580 121 S HA 0.107 4.576 4.470 -0.002 0.000 0.274 121 S C 1.489 176.049 174.600 -0.066 0.000 1.329 121 S CA 0.151 58.309 58.200 -0.069 0.000 1.036 121 S CB 0.040 63.206 63.200 -0.056 0.000 0.919 121 S HN 0.479 nan 8.310 nan 0.000 0.515 122 S N 2.991 118.670 115.700 -0.034 0.000 2.447 122 S HA -0.066 4.403 4.470 -0.002 0.000 0.233 122 S C 1.271 175.859 174.600 -0.020 0.000 1.006 122 S CA 0.949 59.139 58.200 -0.017 0.000 0.957 122 S CB -0.533 62.670 63.200 0.005 0.000 0.773 122 S HN 0.856 nan 8.310 nan 0.000 0.507 123 E N 1.000 121.184 120.200 -0.026 0.000 2.150 123 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 123 E C 2.253 178.834 176.600 -0.033 0.000 0.985 123 E CA 1.038 57.423 56.400 -0.024 0.000 0.814 123 E CB -0.160 29.525 29.700 -0.024 0.000 0.752 123 E HN 0.746 nan 8.360 nan 0.000 0.466 124 Q N 0.842 120.612 119.800 -0.050 0.000 2.083 124 Q HA -0.111 4.228 4.340 -0.002 0.000 0.198 124 Q C 2.224 178.191 176.000 -0.056 0.000 0.969 124 Q CA 0.651 56.418 55.803 -0.061 0.000 0.838 124 Q CB 0.045 28.729 28.738 -0.091 0.000 0.900 124 Q HN 0.285 nan 8.270 nan 0.000 0.436 125 L N 0.524 121.714 121.223 -0.056 0.000 2.197 125 L HA -0.217 4.122 4.340 -0.002 0.000 0.215 125 L C 2.213 179.077 176.870 -0.009 0.000 1.095 125 L CA 1.424 56.245 54.840 -0.031 0.000 0.764 125 L CB -0.617 41.441 42.059 -0.002 0.000 0.897 125 L HN 0.301 nan 8.230 nan 0.000 0.436 126 T N -1.204 113.343 114.554 -0.011 0.000 2.915 126 T HA -0.118 4.231 4.350 -0.002 0.000 0.269 126 T C 2.012 176.708 174.700 -0.008 0.000 1.071 126 T CA 1.394 63.491 62.100 -0.005 0.000 1.132 126 T CB -0.121 68.743 68.868 -0.006 0.000 0.878 126 T HN 0.552 nan 8.240 nan 0.000 0.479 127 S N 0.382 116.072 115.700 -0.016 0.000 2.561 127 S HA 0.281 4.750 4.470 -0.002 0.000 0.225 127 S C 1.908 176.500 174.600 -0.014 0.000 0.977 127 S CA 0.778 58.968 58.200 -0.017 0.000 0.926 127 S CB -0.353 62.832 63.200 -0.026 0.000 0.769 127 S HN 0.684 nan 8.310 nan 0.000 0.533 128 G N -0.349 108.445 108.800 -0.010 0.000 2.175 128 G HA2 -0.051 3.908 3.960 -0.002 0.000 0.244 128 G HA3 -0.051 3.908 3.960 -0.002 0.000 0.244 128 G C 0.306 175.201 174.900 -0.009 0.000 0.982 128 G CA -0.170 44.928 45.100 -0.003 0.000 0.641 128 G HN 1.208 nan 8.290 nan 0.000 0.527 129 G N -0.853 107.929 108.800 -0.029 0.000 2.473 129 G HA2 0.883 4.842 3.960 -0.002 0.000 0.321 129 G HA3 0.883 4.842 3.960 -0.002 0.000 0.321 129 G C -0.520 174.326 174.900 -0.090 0.000 1.200 129 G CA -0.030 45.041 45.100 -0.048 0.000 0.963 129 G HN 1.638 nan 8.290 nan 0.000 0.483 130 A N 0.660 123.403 122.820 -0.129 0.000 2.446 130 A HA 0.725 5.044 4.320 -0.002 0.000 0.282 130 A C -0.317 177.103 177.584 -0.273 0.000 1.102 130 A CA -0.486 51.396 52.037 -0.259 0.000 0.737 130 A CB 1.272 20.053 19.000 -0.365 0.000 1.212 130 A HN 0.745 nan 8.150 nan 0.000 0.434 131 S N 1.020 116.563 115.700 -0.261 0.000 2.451 131 S HA 0.602 5.071 4.470 -0.002 0.000 0.301 131 S C -0.191 174.270 174.600 -0.232 0.000 1.116 131 S CA -0.539 57.525 58.200 -0.227 0.000 1.093 131 S CB 1.528 64.631 63.200 -0.163 0.000 1.017 131 S HN 0.630 nan 8.310 nan 0.000 0.482 132 V N 3.691 123.470 119.914 -0.225 0.000 2.398 132 V HA 0.492 4.611 4.120 -0.002 0.000 0.286 132 V C -0.301 175.815 176.094 0.037 0.000 1.026 132 V CA -0.650 61.611 62.300 -0.066 0.000 0.868 132 V CB 1.440 33.259 31.823 -0.006 0.000 0.982 132 V HN 0.675 nan 8.190 nan 0.000 0.443 133 V N 3.865 123.874 119.914 0.158 0.000 2.495 133 V HA 0.468 4.587 4.120 -0.002 0.000 0.298 133 V C -0.285 175.893 176.094 0.140 0.000 1.031 133 V CA -0.470 61.870 62.300 0.066 0.000 0.871 133 V CB 1.785 33.494 31.823 -0.190 0.000 0.988 133 V HN 1.009 nan 8.190 nan 0.000 0.432 134 c N 6.222 124.848 118.600 0.043 0.000 2.396 134 c HA 0.754 5.323 4.570 -0.002 0.000 0.321 134 c C -0.810 173.160 174.090 -0.200 0.000 1.233 134 c CA -0.657 55.648 56.329 -0.040 0.000 1.440 134 c CB 0.071 42.487 42.510 -0.157 0.000 2.110 134 c HN 0.698 nan 8.230 nan 0.000 0.473 135 F N 5.827 125.887 119.950 0.183 0.000 2.415 135 F HA 0.638 5.164 4.527 -0.001 0.000 0.348 135 F C -0.041 175.820 175.800 0.102 0.000 1.119 135 F CA -0.782 57.302 58.000 0.140 0.000 1.069 135 F CB 1.328 40.436 39.000 0.179 0.000 1.124 135 F HN 0.248 nan 8.300 nan 0.000 0.472 136 L N 5.020 126.415 121.223 0.287 0.000 2.337 136 L HA 0.402 4.741 4.340 -0.002 0.000 0.269 136 L C -0.599 176.517 176.870 0.410 0.000 1.018 136 L CA -0.431 54.547 54.840 0.229 0.000 0.876 136 L CB 0.205 42.312 42.059 0.079 0.000 1.236 136 L HN 0.437 nan 8.230 nan 0.000 0.436 137 N N 1.863 120.756 118.700 0.322 0.000 2.417 137 N HA 0.359 5.098 4.740 -0.002 0.000 0.300 137 N C -0.202 175.433 175.510 0.209 0.000 1.102 137 N CA -0.820 52.379 53.050 0.248 0.000 0.886 137 N CB 1.057 39.623 38.487 0.132 0.000 1.203 137 N HN 0.335 nan 8.380 nan 0.000 0.496 138 N N -0.306 118.430 118.700 0.060 0.000 2.696 138 N HA -0.212 4.527 4.740 -0.002 0.000 0.256 138 N C -1.254 174.307 175.510 0.086 0.000 1.031 138 N CA 0.670 53.720 53.050 -0.000 0.000 0.730 138 N CB -1.496 37.005 38.487 0.022 0.000 0.894 138 N HN 0.473 nan 8.380 nan 0.000 0.544 139 F N -1.920 118.081 119.950 0.085 0.000 2.594 139 F HA 0.864 5.390 4.527 -0.001 0.000 0.335 139 F C -0.242 175.704 175.800 0.243 0.000 1.058 139 F CA -1.498 56.524 58.000 0.035 0.000 0.981 139 F CB 1.265 40.124 39.000 -0.235 0.000 1.289 139 F HN 0.024 nan 8.300 nan 0.000 0.490 140 Y N 1.507 122.053 120.300 0.411 0.000 2.474 140 Y HA 0.451 5.000 4.550 -0.002 0.000 0.326 140 Y C -2.948 173.307 175.900 0.592 0.000 1.160 140 Y CA -2.107 56.267 58.100 0.457 0.000 1.056 140 Y CB 2.247 40.870 38.460 0.272 0.000 1.330 140 Y HN 0.538 nan 8.280 nan 0.000 0.447 141 P HA 0.076 nan 4.420 nan 0.000 0.286 141 P C -0.020 177.283 177.300 0.005 0.000 1.293 141 P CA -0.079 62.635 63.100 -0.644 0.000 0.770 141 P CB 1.190 32.573 31.700 -0.528 0.000 1.206 142 K N -0.442 119.757 120.400 -0.335 0.000 2.211 142 K HA -0.136 4.183 4.320 -0.002 0.000 0.203 142 K C 0.309 176.952 176.600 0.072 0.000 1.050 142 K CA 0.911 56.976 56.287 -0.370 0.000 0.945 142 K CB -0.485 31.412 32.500 -1.006 0.000 0.732 142 K HN 0.397 nan 8.250 nan 0.000 0.451 143 D N 0.611 121.020 120.400 0.015 0.000 2.351 143 D HA 0.246 4.885 4.640 -0.002 0.000 0.251 143 D C -0.817 175.559 176.300 0.127 0.000 1.137 143 D CA 0.034 54.054 54.000 0.033 0.000 0.879 143 D CB 0.587 41.354 40.800 -0.055 0.000 1.181 143 D HN 0.194 nan 8.370 nan 0.000 0.448 144 I N 2.611 123.243 120.570 0.103 0.000 2.984 144 I HA 0.361 4.530 4.170 -0.002 0.000 0.303 144 I C -1.733 174.410 176.117 0.043 0.000 1.381 144 I CA -0.809 60.504 61.300 0.021 0.000 0.988 144 I CB 1.836 39.629 38.000 -0.345 0.000 1.307 144 I HN 0.340 nan 8.210 nan 0.000 0.460 145 N N 3.991 122.690 118.700 -0.003 0.000 2.240 145 N HA 0.599 5.338 4.740 -0.002 0.000 0.302 145 N C -1.683 173.812 175.510 -0.025 0.000 1.106 145 N CA -0.402 52.659 53.050 0.019 0.000 0.778 145 N CB 2.941 41.434 38.487 0.010 0.000 1.431 145 N HN 0.307 nan 8.380 nan 0.000 0.479 146 V N 0.871 120.782 119.914 -0.006 0.000 2.656 146 V HA 0.506 4.625 4.120 -0.002 0.000 0.307 146 V C -0.984 175.083 176.094 -0.044 0.000 1.051 146 V CA -0.615 61.639 62.300 -0.076 0.000 0.893 146 V CB 1.988 33.755 31.823 -0.093 0.000 0.999 146 V HN 0.632 nan 8.190 nan 0.000 0.426 147 K N 5.322 125.646 120.400 -0.127 0.000 2.427 147 K HA 0.487 4.806 4.320 -0.002 0.000 0.252 147 K C -2.001 174.528 176.600 -0.117 0.000 0.931 147 K CA -0.600 55.664 56.287 -0.038 0.000 0.793 147 K CB 1.727 34.211 32.500 -0.025 0.000 1.211 147 K HN 0.677 nan 8.250 nan 0.000 0.426 148 W N 2.860 124.155 121.300 -0.008 0.000 2.627 148 W HA 0.467 5.125 4.660 -0.002 0.000 0.339 148 W C -0.357 176.143 176.519 -0.030 0.000 1.058 148 W CA -0.548 56.793 57.345 -0.007 0.000 1.223 148 W CB 1.709 31.177 29.460 0.012 0.000 1.389 148 W HN 0.285 nan 8.180 nan 0.000 0.541 149 K N 3.270 123.799 120.400 0.214 0.000 2.468 149 K HA 0.601 4.920 4.320 -0.002 0.000 0.252 149 K C -1.194 175.393 176.600 -0.020 0.000 0.932 149 K CA -0.830 55.490 56.287 0.055 0.000 0.794 149 K CB 2.343 34.834 32.500 -0.016 0.000 1.241 149 K HN 0.343 nan 8.250 nan 0.000 0.428 150 I N 2.356 122.844 120.570 -0.137 0.000 2.418 150 I HA 0.127 4.297 4.170 -0.002 0.000 0.287 150 I C -0.563 175.352 176.117 -0.337 0.000 1.008 150 I CA -0.542 60.543 61.300 -0.358 0.000 1.104 150 I CB 1.731 39.487 38.000 -0.406 0.000 1.264 150 I HN 0.674 nan 8.210 nan 0.000 0.438 151 D N 5.463 125.647 120.400 -0.359 0.000 2.701 151 D HA -0.202 4.437 4.640 -0.002 0.000 0.235 151 D C 1.144 177.360 176.300 -0.140 0.000 1.155 151 D CA 1.762 55.635 54.000 -0.211 0.000 0.649 151 D CB -0.750 39.978 40.800 -0.120 0.000 1.050 151 D HN 1.147 nan 8.370 nan 0.000 0.425 152 G N -1.796 106.924 108.800 -0.134 0.000 2.253 152 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.251 152 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.251 152 G C 0.463 175.320 174.900 -0.071 0.000 0.998 152 G CA 0.475 45.522 45.100 -0.088 0.000 0.621 152 G HN 0.598 nan 8.290 nan 0.000 0.524 153 S N 0.618 116.268 115.700 -0.084 0.000 2.541 153 S HA 0.526 4.995 4.470 -0.002 0.000 0.283 153 S C 0.076 174.650 174.600 -0.042 0.000 1.196 153 S CA -0.411 57.753 58.200 -0.060 0.000 1.062 153 S CB 2.106 65.266 63.200 -0.066 0.000 1.009 153 S HN 0.539 nan 8.310 nan 0.000 0.502 154 E N 1.354 121.545 120.200 -0.015 0.000 2.384 154 E HA 0.119 4.468 4.350 -0.002 0.000 0.266 154 E C -0.265 176.347 176.600 0.020 0.000 1.012 154 E CA -0.247 56.163 56.400 0.017 0.000 0.901 154 E CB 0.481 30.193 29.700 0.020 0.000 0.967 154 E HN 0.300 nan 8.360 nan 0.000 0.435 155 R N 2.827 123.364 120.500 0.061 0.000 2.480 155 R HA 0.162 4.501 4.340 -0.002 0.000 0.306 155 R C -0.262 176.078 176.300 0.067 0.000 0.958 155 R CA -0.072 56.051 56.100 0.039 0.000 0.861 155 R CB 1.075 31.388 30.300 0.021 0.000 1.171 155 R HN 0.669 nan 8.270 nan 0.000 0.445 156 Q N 1.613 121.435 119.800 0.036 0.000 2.391 156 Q HA 0.246 4.585 4.340 -0.002 0.000 0.243 156 Q C -0.411 175.599 176.000 0.018 0.000 0.874 156 Q CA 0.088 55.919 55.803 0.047 0.000 0.950 156 Q CB 0.549 29.313 28.738 0.044 0.000 1.103 156 Q HN 0.566 nan 8.270 nan 0.000 0.544 157 N N 0.122 118.819 118.700 -0.005 0.000 2.524 157 N HA 0.425 5.164 4.740 -0.002 0.000 0.283 157 N C 0.403 175.880 175.510 -0.055 0.000 1.142 157 N CA 0.512 53.551 53.050 -0.019 0.000 0.984 157 N CB 1.174 39.654 38.487 -0.013 0.000 1.155 157 N HN 0.211 nan 8.380 nan 0.000 0.467 158 G N -0.768 107.998 108.800 -0.057 0.000 2.132 158 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.234 158 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.234 158 G C -0.459 174.356 174.900 -0.142 0.000 0.989 158 G CA -0.061 44.984 45.100 -0.092 0.000 0.676 158 G HN 0.447 nan 8.290 nan 0.000 0.522 159 V N 1.272 121.121 119.914 -0.108 0.000 2.435 159 V HA 0.743 4.862 4.120 -0.002 0.000 0.290 159 V C 0.482 176.554 176.094 -0.036 0.000 1.030 159 V CA -0.625 61.608 62.300 -0.111 0.000 0.881 159 V CB 1.816 33.617 31.823 -0.038 0.000 0.983 159 V HN 0.290 nan 8.190 nan 0.000 0.445 160 L N 4.924 126.119 121.223 -0.046 0.000 2.409 160 L HA 0.602 4.942 4.340 -0.002 0.000 0.272 160 L C -0.720 176.108 176.870 -0.070 0.000 0.980 160 L CA -0.546 54.276 54.840 -0.030 0.000 0.826 160 L CB 2.158 44.195 42.059 -0.037 0.000 1.268 160 L HN 0.586 nan 8.230 nan 0.000 0.407 161 N N 1.352 119.979 118.700 -0.123 0.000 2.370 161 N HA 0.547 5.286 4.740 -0.002 0.000 0.303 161 N C -1.053 174.082 175.510 -0.626 0.000 1.103 161 N CA -0.415 52.385 53.050 -0.417 0.000 0.848 161 N CB 2.385 40.528 38.487 -0.573 0.000 1.235 161 N HN 0.419 nan 8.380 nan 0.000 0.496 162 S N 0.604 115.843 115.700 -0.768 0.000 2.548 162 S HA 0.638 5.107 4.470 -0.002 0.000 0.276 162 S C -1.762 172.582 174.600 -0.426 0.000 1.129 162 S CA -0.741 57.213 58.200 -0.410 0.000 0.931 162 S CB 0.733 63.879 63.200 -0.089 0.000 1.068 162 S HN 0.415 nan 8.310 nan 0.000 0.480 163 W N 2.919 124.296 121.300 0.129 0.000 2.736 163 W HA 0.374 5.033 4.660 -0.002 0.000 0.335 163 W C 0.401 177.000 176.519 0.132 0.000 1.059 163 W CA -0.885 56.552 57.345 0.153 0.000 1.226 163 W CB 1.621 31.171 29.460 0.150 0.000 1.416 163 W HN 0.756 nan 8.180 nan 0.000 0.505 164 T N -1.421 113.332 114.554 0.331 0.000 2.847 164 T HA 0.229 4.578 4.350 -0.002 0.000 0.279 164 T C 0.080 174.930 174.700 0.249 0.000 0.984 164 T CA -0.601 61.630 62.100 0.218 0.000 0.988 164 T CB 1.633 70.573 68.868 0.119 0.000 1.040 164 T HN 0.201 nan 8.240 nan 0.000 0.528 165 D N 0.281 120.779 120.400 0.163 0.000 2.411 165 D HA 0.122 4.761 4.640 -0.002 0.000 0.251 165 D C 0.283 176.609 176.300 0.042 0.000 1.201 165 D CA -0.348 53.747 54.000 0.159 0.000 0.996 165 D CB 0.593 41.455 40.800 0.103 0.000 1.101 165 D HN 0.669 nan 8.370 nan 0.000 0.504 166 Q N 0.758 120.533 119.800 -0.041 0.000 2.300 166 Q HA -0.030 4.309 4.340 -0.002 0.000 0.280 166 Q C -0.723 175.137 176.000 -0.233 0.000 1.033 166 Q CA -0.006 55.554 55.803 -0.405 0.000 0.903 166 Q CB 0.506 29.057 28.738 -0.313 0.000 1.195 166 Q HN 0.252 nan 8.270 nan 0.000 0.386 167 D N 1.121 121.353 120.400 -0.280 0.000 2.458 167 D HA -0.047 4.592 4.640 -0.002 0.000 0.243 167 D C 0.718 176.953 176.300 -0.109 0.000 1.146 167 D CA 0.468 54.375 54.000 -0.155 0.000 0.877 167 D CB 0.827 41.536 40.800 -0.152 0.000 1.176 167 D HN 0.576 nan 8.370 nan 0.000 0.461 168 S N 2.808 118.471 115.700 -0.061 0.000 2.607 168 S HA -0.013 4.456 4.470 -0.002 0.000 0.224 168 S C 1.141 175.722 174.600 -0.031 0.000 0.969 168 S CA 0.421 58.601 58.200 -0.033 0.000 0.927 168 S CB 0.090 63.284 63.200 -0.010 0.000 0.772 168 S HN 0.473 nan 8.310 nan 0.000 0.533 169 K N 0.969 121.343 120.400 -0.044 0.000 2.286 169 K HA 0.089 4.408 4.320 -0.002 0.000 0.203 169 K C 0.891 177.461 176.600 -0.049 0.000 1.078 169 K CA 1.002 57.267 56.287 -0.038 0.000 0.957 169 K CB 0.062 32.542 32.500 -0.033 0.000 1.018 169 K HN 0.487 nan 8.250 nan 0.000 0.484 170 D N -0.671 119.688 120.400 -0.067 0.000 2.431 170 D HA 0.061 4.700 4.640 -0.002 0.000 0.213 170 D C -0.203 176.031 176.300 -0.109 0.000 1.130 170 D CA -0.003 53.952 54.000 -0.076 0.000 0.834 170 D CB 0.557 41.321 40.800 -0.060 0.000 0.985 170 D HN -0.087 nan 8.370 nan 0.000 0.504 171 S N -0.765 114.857 115.700 -0.130 0.000 3.445 171 S HA -0.198 4.271 4.470 -0.002 0.000 0.319 171 S C 0.697 175.169 174.600 -0.212 0.000 1.209 171 S CA 1.168 59.265 58.200 -0.171 0.000 0.934 171 S CB -2.702 60.407 63.200 -0.152 0.000 0.999 171 S HN 0.851 nan 8.310 nan 0.000 0.582 172 T N -1.594 112.830 114.554 -0.217 0.000 2.880 172 T HA 0.748 5.097 4.350 -0.002 0.000 0.279 172 T C -0.250 174.133 174.700 -0.528 0.000 0.990 172 T CA -0.581 61.407 62.100 -0.186 0.000 0.938 172 T CB 0.876 69.689 68.868 -0.092 0.000 1.206 172 T HN 0.183 nan 8.240 nan 0.000 0.573 173 Y N -1.106 118.989 120.300 -0.342 0.000 2.570 173 Y HA 0.672 5.221 4.550 -0.001 0.000 0.345 173 Y C 0.349 175.738 175.900 -0.851 0.000 1.014 173 Y CA -0.844 56.952 58.100 -0.507 0.000 1.063 173 Y CB 2.736 40.870 38.460 -0.542 0.000 1.272 173 Y HN 0.795 nan 8.280 nan 0.000 0.477 174 S N 2.311 117.866 115.700 -0.243 0.000 2.627 174 S HA 0.717 5.186 4.470 -0.002 0.000 0.283 174 S C -1.472 173.294 174.600 0.278 0.000 1.127 174 S CA -0.864 57.334 58.200 -0.005 0.000 0.863 174 S CB 2.142 65.374 63.200 0.054 0.000 1.121 174 S HN 0.601 nan 8.310 nan 0.000 0.479 175 M N 2.034 121.859 119.600 0.375 0.000 2.470 175 M HA 0.505 4.984 4.480 -0.002 0.000 0.285 175 M C -1.782 174.586 176.300 0.113 0.000 1.213 175 M CA -0.346 55.047 55.300 0.156 0.000 0.901 175 M CB 2.192 34.877 32.600 0.143 0.000 1.718 175 M HN 0.697 nan 8.290 nan 0.000 0.469 176 S N 1.895 117.570 115.700 -0.042 0.000 2.502 176 S HA 0.675 5.144 4.470 -0.002 0.000 0.304 176 S C -1.339 173.174 174.600 -0.145 0.000 1.097 176 S CA -0.351 57.833 58.200 -0.027 0.000 1.045 176 S CB 1.646 64.892 63.200 0.076 0.000 1.019 176 S HN 0.702 nan 8.310 nan 0.000 0.481 177 S N 3.138 118.791 115.700 -0.078 0.000 2.519 177 S HA 0.708 5.177 4.470 -0.002 0.000 0.309 177 S C -1.021 173.682 174.600 0.171 0.000 1.100 177 S CA -0.369 57.870 58.200 0.064 0.000 1.059 177 S CB 1.196 64.524 63.200 0.213 0.000 1.008 177 S HN 0.748 nan 8.310 nan 0.000 0.478 178 T N 5.097 119.676 114.554 0.041 0.000 2.809 178 T HA 0.452 4.801 4.350 -0.002 0.000 0.284 178 T C -1.050 173.486 174.700 -0.273 0.000 0.992 178 T CA -0.418 61.633 62.100 -0.081 0.000 0.957 178 T CB 1.088 69.889 68.868 -0.111 0.000 0.942 178 T HN 0.540 nan 8.240 nan 0.000 0.439 179 L N 4.061 124.936 121.223 -0.580 0.000 2.265 179 L HA 0.616 4.955 4.340 -0.002 0.000 0.289 179 L C -0.333 176.290 176.870 -0.412 0.000 1.033 179 L CA 0.200 54.608 54.840 -0.719 0.000 0.814 179 L CB 0.945 42.171 42.059 -1.388 0.000 1.203 179 L HN 0.568 nan 8.230 nan 0.000 0.423 180 T N 6.438 120.832 114.554 -0.266 0.000 2.797 180 T HA 0.712 5.061 4.350 -0.002 0.000 0.279 180 T C -0.292 174.334 174.700 -0.124 0.000 0.991 180 T CA -0.350 61.642 62.100 -0.181 0.000 0.979 180 T CB 1.056 69.843 68.868 -0.134 0.000 0.943 180 T HN 0.487 nan 8.240 nan 0.000 0.444 181 L N 1.524 122.695 121.223 -0.087 0.000 2.277 181 L HA 0.652 4.991 4.340 -0.002 0.000 0.254 181 L C 0.765 177.637 176.870 0.003 0.000 1.044 181 L CA -1.419 53.414 54.840 -0.012 0.000 0.842 181 L CB 1.972 44.072 42.059 0.069 0.000 1.422 181 L HN 0.650 nan 8.230 nan 0.000 0.422 182 T N -3.047 111.530 114.554 0.039 0.000 2.828 182 T HA 0.110 4.459 4.350 -0.002 0.000 0.290 182 T C 0.868 175.614 174.700 0.076 0.000 1.019 182 T CA -0.563 61.560 62.100 0.038 0.000 1.031 182 T CB 1.330 70.224 68.868 0.042 0.000 1.001 182 T HN 0.650 nan 8.240 nan 0.000 0.531 183 K N 0.684 121.121 120.400 0.061 0.000 2.063 183 K HA -0.178 4.141 4.320 -0.002 0.000 0.208 183 K C 1.278 177.964 176.600 0.142 0.000 1.048 183 K CA 1.896 58.245 56.287 0.103 0.000 0.928 183 K CB -0.712 31.825 32.500 0.061 0.000 0.713 183 K HN 0.664 nan 8.250 nan 0.000 0.442 184 D N 0.959 121.415 120.400 0.092 0.000 2.117 184 D HA -0.137 4.502 4.640 -0.002 0.000 0.197 184 D C 1.924 178.277 176.300 0.089 0.000 0.987 184 D CA 0.832 54.876 54.000 0.074 0.000 0.829 184 D CB -0.050 40.777 40.800 0.045 0.000 0.961 184 D HN 0.342 nan 8.370 nan 0.000 0.460 185 E N -0.296 119.979 120.200 0.125 0.000 2.072 185 E HA -0.170 4.179 4.350 -0.002 0.000 0.191 185 E C 2.039 178.809 176.600 0.283 0.000 0.985 185 E CA 0.449 56.957 56.400 0.180 0.000 0.801 185 E CB -0.164 29.645 29.700 0.182 0.000 0.750 185 E HN 0.350 nan 8.360 nan 0.000 0.452 186 Y N 2.123 122.516 120.300 0.155 0.000 2.165 186 Y HA -0.189 4.361 4.550 -0.001 0.000 0.286 186 Y C 1.941 177.968 175.900 0.211 0.000 1.155 186 Y CA 1.532 59.744 58.100 0.188 0.000 1.164 186 Y CB 0.070 38.547 38.460 0.027 0.000 0.978 186 Y HN -0.040 nan 8.280 nan 0.000 0.513 187 E N 0.220 120.446 120.200 0.045 0.000 2.347 187 E HA -0.086 4.263 4.350 -0.002 0.000 0.196 187 E C 1.814 178.355 176.600 -0.098 0.000 1.008 187 E CA 0.667 57.029 56.400 -0.062 0.000 0.852 187 E CB -0.190 29.523 29.700 0.023 0.000 0.783 187 E HN 0.571 nan 8.360 nan 0.000 0.505 188 R N 0.297 120.722 120.500 -0.124 0.000 2.310 188 R HA 0.070 4.409 4.340 -0.002 0.000 0.202 188 R C 0.318 176.239 176.300 -0.631 0.000 0.933 188 R CA 0.350 56.252 56.100 -0.329 0.000 1.054 188 R CB 0.259 30.343 30.300 -0.360 0.000 0.985 188 R HN 0.168 nan 8.270 nan 0.000 0.489 189 H N -1.963 117.077 119.070 -0.050 0.000 2.946 189 H HA 0.180 4.735 4.556 -0.002 0.000 0.365 189 H C -0.111 175.143 175.328 -0.124 0.000 1.197 189 H CA -0.721 55.260 56.048 -0.111 0.000 1.131 189 H CB 2.033 31.701 29.762 -0.157 0.000 1.849 189 H HN -0.158 nan 8.280 nan 0.000 0.555 190 N N -0.617 118.037 118.700 -0.076 0.000 2.430 190 N HA -0.051 4.688 4.740 -0.002 0.000 0.235 190 N C -0.206 175.210 175.510 -0.157 0.000 1.108 190 N CA 0.200 53.219 53.050 -0.051 0.000 0.834 190 N CB 0.883 39.350 38.487 -0.033 0.000 1.430 190 N HN 0.330 nan 8.380 nan 0.000 0.463 191 S N -0.060 115.433 115.700 -0.344 0.000 2.475 191 S HA 0.392 4.861 4.470 -0.002 0.000 0.281 191 S C -1.487 172.674 174.600 -0.732 0.000 1.198 191 S CA -0.388 57.582 58.200 -0.383 0.000 1.063 191 S CB -0.066 62.990 63.200 -0.240 0.000 0.972 191 S HN 0.197 nan 8.310 nan 0.000 0.486 192 Y N 2.532 122.547 120.300 -0.476 0.000 2.350 192 Y HA 0.461 5.010 4.550 -0.001 0.000 0.338 192 Y C 0.500 176.247 175.900 -0.255 0.000 0.961 192 Y CA -0.603 57.264 58.100 -0.388 0.000 1.100 192 Y CB 2.417 40.469 38.460 -0.681 0.000 1.179 192 Y HN 0.515 nan 8.280 nan 0.000 0.454 193 T N 2.389 116.972 114.554 0.048 0.000 2.886 193 T HA 0.336 4.685 4.350 -0.002 0.000 0.292 193 T C -1.440 173.183 174.700 -0.129 0.000 1.012 193 T CA -0.584 61.500 62.100 -0.025 0.000 0.982 193 T CB 1.264 70.090 68.868 -0.069 0.000 1.018 193 T HN 0.722 nan 8.240 nan 0.000 0.451 194 c N 3.664 122.065 118.600 -0.332 0.000 2.301 194 c HA 0.612 5.181 4.570 -0.002 0.000 0.323 194 c C -0.356 173.498 174.090 -0.394 0.000 1.265 194 c CA -0.398 55.508 56.329 -0.705 0.000 1.503 194 c CB -0.668 41.369 42.510 -0.790 0.000 2.195 194 c HN 0.942 nan 8.230 nan 0.000 0.477 195 E N 3.732 123.714 120.200 -0.364 0.000 2.165 195 E HA 0.599 4.948 4.350 -0.002 0.000 0.266 195 E C -0.690 175.795 176.600 -0.192 0.000 0.889 195 E CA -0.222 56.051 56.400 -0.211 0.000 0.756 195 E CB 1.872 31.487 29.700 -0.141 0.000 1.131 195 E HN 0.837 nan 8.360 nan 0.000 0.411 196 A N 2.519 125.250 122.820 -0.149 0.000 2.288 196 A HA 0.523 4.842 4.320 -0.002 0.000 0.320 196 A C -0.210 177.325 177.584 -0.082 0.000 1.217 196 A CA -0.692 51.266 52.037 -0.131 0.000 0.840 196 A CB 0.698 19.610 19.000 -0.147 0.000 1.179 196 A HN 0.532 nan 8.150 nan 0.000 0.504 197 T N 0.436 114.953 114.554 -0.062 0.000 2.791 197 T HA 0.558 4.907 4.350 -0.002 0.000 0.288 197 T C -0.349 174.357 174.700 0.010 0.000 0.999 197 T CA -0.445 61.641 62.100 -0.024 0.000 0.952 197 T CB 0.632 69.484 68.868 -0.027 0.000 0.938 197 T HN 0.755 nan 8.240 nan 0.000 0.444 205 I N 1.838 122.387 120.570 -0.035 0.000 2.371 205 I HA 0.440 4.609 4.170 -0.002 0.000 0.290 205 I C 0.749 176.828 176.117 -0.063 0.000 1.028 205 I CA -0.921 60.356 61.300 -0.039 0.000 1.345 205 I CB 1.623 39.602 38.000 -0.034 0.000 1.407 205 I HN 0.268 nan 8.210 nan 0.000 0.501 206 V N 4.516 124.397 119.914 -0.055 0.000 2.656 206 V HA 0.665 4.784 4.120 -0.002 0.000 0.307 206 V C -0.777 175.283 176.094 -0.057 0.000 1.051 206 V CA -0.616 61.641 62.300 -0.071 0.000 0.893 206 V CB 1.963 33.750 31.823 -0.060 0.000 0.999 206 V HN 0.586 nan 8.190 nan 0.000 0.426 207 K N 2.819 123.177 120.400 -0.071 0.000 2.427 207 K HA 0.798 5.117 4.320 -0.002 0.000 0.252 207 K C -0.850 175.744 176.600 -0.010 0.000 0.931 207 K CA -0.344 55.923 56.287 -0.033 0.000 0.793 207 K CB 2.072 34.549 32.500 -0.038 0.000 1.211 207 K HN 0.950 nan 8.250 nan 0.000 0.426 208 S N 1.706 117.430 115.700 0.041 0.000 2.638 208 S HA 0.864 5.333 4.470 -0.002 0.000 0.274 208 S C -1.812 172.901 174.600 0.187 0.000 1.157 208 S CA -0.719 57.515 58.200 0.057 0.000 0.826 208 S CB 0.822 64.007 63.200 -0.025 0.000 1.139 208 S HN 0.464 nan 8.310 nan 0.000 0.474 209 F N 0.308 120.317 119.950 0.099 0.000 2.713 209 F HA 0.677 5.203 4.527 -0.001 0.000 0.311 209 F C -1.289 174.602 175.800 0.152 0.000 1.141 209 F CA -1.044 57.019 58.000 0.105 0.000 0.939 209 F CB 0.902 39.967 39.000 0.108 0.000 1.325 209 F HN 0.381 nan 8.300 nan 0.000 0.453 210 N N 1.924 120.806 118.700 0.303 0.000 2.392 210 N HA 0.298 5.037 4.740 -0.002 0.000 0.283 210 N C 0.630 176.380 175.510 0.400 0.000 1.003 210 N CA -0.690 52.478 53.050 0.197 0.000 0.892 210 N CB 2.422 40.976 38.487 0.111 0.000 1.193 210 N HN 0.909 nan 8.380 nan 0.000 0.487 211 R N 2.361 123.092 120.500 0.384 0.000 2.096 211 R HA -0.187 4.152 4.340 -0.002 0.000 0.240 211 R C 0.905 177.338 176.300 0.220 0.000 1.139 211 R CA 1.989 58.313 56.100 0.373 0.000 0.952 211 R CB 0.005 30.369 30.300 0.106 0.000 0.854 211 R HN 0.578 nan 8.270 nan 0.000 0.436 212 N N 0.399 119.181 118.700 0.136 0.000 2.383 212 N HA -0.101 4.639 4.740 -0.002 0.000 0.192 212 N C -0.149 175.415 175.510 0.091 0.000 1.141 212 N CA 0.366 53.472 53.050 0.094 0.000 0.851 212 N CB 0.091 38.611 38.487 0.054 0.000 0.976 212 N HN 0.354 nan 8.380 nan 0.000 0.465 213 E N 0.187 120.459 120.200 0.120 0.000 2.515 213 E HA 0.142 4.491 4.350 -0.002 0.000 0.315 213 E C -1.022 175.625 176.600 0.078 0.000 1.523 213 E CA -0.346 56.112 56.400 0.095 0.000 1.704 213 E CB -0.336 29.430 29.700 0.110 0.000 1.395 213 E HN 0.339 nan 8.360 nan 0.000 0.490 214 C N 0.000 119.338 119.300 0.063 0.000 2.653 214 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 214 C CA 0.000 59.046 59.018 0.047 0.000 1.963 214 C CB 0.000 27.767 27.740 0.045 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568