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 1foe_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVFLI CFSLVSPASF ENVRAKWYPE DATA SEQUENCE VRHHCPNTPI ILVGTKLDLR DDKDTIEKLK EKKLTPITYP QGLAMAKEIG DATA SEQUENCE AVKYLECSAL TQRGLKTVFD EAIRAVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 Q N 2.164 121.961 119.800 -0.005 0.000 2.313 2 Q HA 0.615 4.955 4.340 0.000 0.000 0.266 2 Q C -1.095 174.899 176.000 -0.011 0.000 0.989 2 Q CA 0.183 55.981 55.803 -0.008 0.000 0.890 2 Q CB 1.158 29.893 28.738 -0.006 0.000 1.200 2 Q HN 0.629 nan 8.270 nan 0.000 0.396 3 A N 4.974 127.783 122.820 -0.018 0.000 2.325 3 A HA 0.676 4.996 4.320 0.000 0.000 0.333 3 A C -1.010 176.551 177.584 -0.039 0.000 1.155 3 A CA -0.687 51.335 52.037 -0.025 0.000 0.814 3 A CB 0.977 19.960 19.000 -0.028 0.000 1.206 3 A HN 0.707 nan 8.150 nan 0.000 0.482 4 I N 1.479 122.024 120.570 -0.043 0.000 2.498 4 I HA 0.411 4.581 4.170 0.000 0.000 0.290 4 I C -0.359 175.699 176.117 -0.100 0.000 1.032 4 I CA -0.646 60.617 61.300 -0.062 0.000 1.073 4 I CB 1.920 39.903 38.000 -0.028 0.000 1.251 4 I HN 0.786 nan 8.210 nan 0.000 0.426 5 K N 5.529 125.817 120.400 -0.186 0.000 2.307 5 K HA 0.470 4.791 4.320 0.000 0.000 0.263 5 K C -1.352 175.054 176.600 -0.323 0.000 0.973 5 K CA -0.249 55.847 56.287 -0.317 0.000 0.846 5 K CB 1.385 33.650 32.500 -0.392 0.000 1.100 5 K HN 0.631 nan 8.250 nan 0.000 0.438 6 C N 5.073 124.237 119.300 -0.228 0.000 2.322 6 C HA 0.750 5.210 4.460 0.000 0.000 0.324 6 C C -0.959 173.963 174.990 -0.115 0.000 1.284 6 C CA -0.490 58.431 59.018 -0.162 0.000 1.606 6 C CB 0.275 28.030 27.740 0.024 0.000 2.251 6 C HN 0.641 nan 8.230 nan 0.000 0.502 7 V N 7.312 127.121 119.914 -0.176 0.000 2.357 7 V HA 0.369 4.489 4.120 0.000 0.000 0.284 7 V C -0.084 176.099 176.094 0.148 0.000 1.018 7 V CA -0.420 61.912 62.300 0.054 0.000 0.841 7 V CB 1.523 33.398 31.823 0.086 0.000 0.991 7 V HN 0.739 nan 8.190 nan 0.000 0.437 8 V N 6.549 126.567 119.914 0.174 0.000 2.432 8 V HA 0.521 4.641 4.120 0.000 0.000 0.271 8 V C 0.249 176.376 176.094 0.054 0.000 1.046 8 V CA -0.197 62.158 62.300 0.091 0.000 0.945 8 V CB 1.217 33.075 31.823 0.058 0.000 0.992 8 V HN 0.753 nan 8.190 nan 0.000 0.471 9 V N 2.167 122.046 119.914 -0.057 0.000 3.155 9 V HA 1.164 5.284 4.120 0.000 0.000 0.313 9 V C 0.068 175.750 176.094 -0.686 0.000 1.162 9 V CA -0.092 62.020 62.300 -0.313 0.000 1.048 9 V CB 1.634 33.296 31.823 -0.269 0.000 1.092 9 V HN 1.689 nan 8.190 nan 0.000 0.447 10 G N 0.377 108.268 108.800 -1.515 0.000 2.375 10 G HA2 0.181 4.141 3.960 0.000 0.000 0.663 10 G HA3 0.181 4.141 3.960 0.000 0.000 0.663 10 G C -1.199 173.377 174.900 -0.541 0.000 1.391 10 G CA -0.393 43.756 45.100 -1.585 0.000 0.949 10 G HN 1.167 nan 8.290 nan 0.000 0.646 11 D N -0.187 120.332 120.400 0.199 0.000 2.694 11 D HA 0.374 5.014 4.640 0.000 0.000 0.223 11 D C 1.347 177.746 176.300 0.165 0.000 1.158 11 D CA 1.763 55.989 54.000 0.378 0.000 0.859 11 D CB 0.428 41.435 40.800 0.346 0.000 1.210 11 D HN 0.906 nan 8.370 nan 0.000 0.506 12 G N -0.099 108.801 108.800 0.167 0.000 2.539 12 G HA2 0.447 4.407 3.960 0.000 0.000 0.258 12 G HA3 0.447 4.407 3.960 0.000 0.000 0.258 12 G C 0.268 175.219 174.900 0.085 0.000 1.202 12 G CA 0.015 45.175 45.100 0.101 0.000 0.851 12 G HN 1.054 nan 8.290 nan 0.000 0.556 13 A N 0.112 122.967 122.820 0.059 0.000 2.930 13 A HA -0.125 4.196 4.320 0.000 0.000 0.273 13 A C 1.115 178.733 177.584 0.057 0.000 1.435 13 A CA 0.861 52.930 52.037 0.053 0.000 0.780 13 A CB -1.696 17.340 19.000 0.059 0.000 1.034 13 A HN 1.342 nan 8.150 nan 0.000 0.562 14 V N -1.876 118.065 119.914 0.045 0.000 3.635 14 V HA 0.510 4.630 4.120 0.000 0.000 0.266 14 V C 2.019 178.116 176.094 0.004 0.000 1.316 14 V CA 1.434 63.758 62.300 0.040 0.000 1.060 14 V CB 0.638 32.489 31.823 0.047 0.000 0.820 14 V HN 2.292 nan 8.190 nan 0.000 0.447 15 G N 0.321 109.120 108.800 -0.001 0.000 2.192 15 G HA2 -0.216 3.744 3.960 0.000 0.000 0.193 15 G HA3 -0.216 3.744 3.960 0.000 0.000 0.193 15 G C 0.871 175.749 174.900 -0.037 0.000 0.999 15 G CA 0.394 45.487 45.100 -0.011 0.000 0.659 15 G HN 0.366 nan 8.290 nan 0.000 0.503 16 K N 0.136 120.508 120.400 -0.047 0.000 2.015 16 K HA -0.176 4.144 4.320 0.000 0.000 0.220 16 K C 2.516 179.054 176.600 -0.105 0.000 1.055 16 K CA 2.297 58.543 56.287 -0.068 0.000 0.951 16 K CB -0.619 31.848 32.500 -0.056 0.000 0.725 16 K HN 0.358 nan 8.250 nan 0.000 0.449 17 T N 0.982 115.484 114.554 -0.086 0.000 2.720 17 T HA -0.219 4.131 4.350 0.000 0.000 0.268 17 T C 2.132 176.731 174.700 -0.168 0.000 1.037 17 T CA 1.395 63.419 62.100 -0.126 0.000 1.144 17 T CB -0.625 68.219 68.868 -0.040 0.000 0.864 17 T HN 0.401 nan 8.240 nan 0.000 0.444 18 C N 1.187 120.420 119.300 -0.111 0.000 2.436 18 C HA 0.011 4.471 4.460 0.000 0.000 0.277 18 C C 2.613 177.554 174.990 -0.083 0.000 1.241 18 C CA 0.737 59.691 59.018 -0.106 0.000 1.721 18 C CB -1.513 26.204 27.740 -0.039 0.000 2.043 18 C HN 0.645 nan 8.230 nan 0.000 0.472 19 L N 0.435 121.629 121.223 -0.049 0.000 1.978 19 L HA -0.213 4.127 4.340 0.000 0.000 0.218 19 L C 2.489 179.335 176.870 -0.039 0.000 1.075 19 L CA 2.255 57.090 54.840 -0.009 0.000 0.767 19 L CB -0.576 41.472 42.059 -0.019 0.000 0.890 19 L HN 0.440 nan 8.230 nan 0.000 0.434 20 L N -0.342 120.757 121.223 -0.206 0.000 2.083 20 L HA -0.262 4.078 4.340 0.000 0.000 0.209 20 L C 2.489 179.073 176.870 -0.477 0.000 1.083 20 L CA 1.417 55.979 54.840 -0.462 0.000 0.752 20 L CB -0.382 41.022 42.059 -1.092 0.000 0.899 20 L HN 0.361 nan 8.230 nan 0.000 0.433 21 I N -1.481 118.882 120.570 -0.346 0.000 2.193 21 I HA -0.273 3.898 4.170 0.000 0.000 0.240 21 I C 2.806 178.862 176.117 -0.103 0.000 1.084 21 I CA 1.158 62.373 61.300 -0.142 0.000 1.365 21 I CB -0.338 37.611 38.000 -0.084 0.000 1.064 21 I HN 0.190 nan 8.210 nan 0.000 0.410 22 S N 0.312 115.974 115.700 -0.063 0.000 2.359 22 S HA -0.295 4.175 4.470 0.000 0.000 0.223 22 S C 2.109 176.717 174.600 0.013 0.000 1.039 22 S CA 1.887 60.097 58.200 0.016 0.000 1.042 22 S CB -0.491 62.779 63.200 0.117 0.000 0.915 22 S HN 0.452 nan 8.310 nan 0.000 0.439 23 Y N 2.491 122.725 120.300 -0.110 0.000 2.034 23 Y HA -0.186 4.364 4.550 0.000 0.000 0.269 23 Y C 2.895 178.651 175.900 -0.240 0.000 1.125 23 Y CA 2.812 60.815 58.100 -0.161 0.000 1.097 23 Y CB -1.493 36.805 38.460 -0.270 0.000 0.978 23 Y HN 0.449 nan 8.280 nan 0.000 0.480 24 T N -3.584 110.586 114.554 -0.640 0.000 2.918 24 T HA -0.200 4.150 4.350 0.000 0.000 0.271 24 T C 1.724 176.187 174.700 -0.395 0.000 1.104 24 T CA 1.856 63.477 62.100 -0.798 0.000 1.114 24 T CB -0.925 67.327 68.868 -1.027 0.000 0.855 24 T HN 0.462 nan 8.240 nan 0.000 0.518 25 T N 0.704 115.114 114.554 -0.240 0.000 3.023 25 T HA 0.168 4.518 4.350 0.000 0.000 0.253 25 T C 0.446 175.088 174.700 -0.096 0.000 1.038 25 T CA -0.051 61.977 62.100 -0.120 0.000 0.962 25 T CB -0.529 68.300 68.868 -0.065 0.000 1.018 25 T HN 0.473 nan 8.240 nan 0.000 0.521 26 N N 1.349 119.976 118.700 -0.122 0.000 2.735 26 N HA -0.150 4.590 4.740 0.000 0.000 0.248 26 N C -0.426 175.080 175.510 -0.007 0.000 1.083 26 N CA 0.942 53.953 53.050 -0.065 0.000 0.703 26 N CB -1.488 36.957 38.487 -0.069 0.000 1.005 26 N HN 0.649 nan 8.380 nan 0.000 0.550 27 A N -0.099 122.728 122.820 0.012 0.000 2.530 27 A HA 0.460 4.781 4.320 0.000 0.000 0.297 27 A C -0.488 177.149 177.584 0.088 0.000 1.059 27 A CA -0.772 51.298 52.037 0.055 0.000 0.782 27 A CB 0.547 19.564 19.000 0.029 0.000 1.301 27 A HN 0.143 nan 8.150 nan 0.000 0.394 28 F N 5.694 125.639 119.950 -0.009 0.000 2.607 28 F HA 0.329 4.856 4.527 0.000 0.000 0.374 28 F C -0.524 175.272 175.800 -0.007 0.000 1.104 28 F CA -0.669 57.325 58.000 -0.010 0.000 1.296 28 F CB 0.728 39.724 39.000 -0.007 0.000 1.085 28 F HN 0.534 nan 8.300 nan 0.000 0.584 29 P HA 0.022 nan 4.420 nan 0.000 0.216 29 P C 0.708 177.749 177.300 -0.432 0.000 1.153 29 P CA 1.914 64.683 63.100 -0.552 0.000 0.858 29 P CB -0.119 31.219 31.700 -0.604 0.000 0.789 30 G N -0.049 108.325 108.800 -0.711 0.000 2.460 30 G HA2 -0.197 3.763 3.960 0.000 0.000 0.207 30 G HA3 -0.197 3.763 3.960 0.000 0.000 0.207 30 G C 0.656 175.589 174.900 0.056 0.000 1.170 30 G CA 0.186 45.278 45.100 -0.014 0.000 1.151 30 G HN 0.207 nan 8.290 nan 0.000 0.575 31 E N -0.758 119.504 120.200 0.103 0.000 2.107 31 E HA 0.023 4.373 4.350 0.000 0.000 0.191 31 E C 0.518 177.184 176.600 0.111 0.000 0.982 31 E CA 0.978 57.449 56.400 0.118 0.000 0.809 31 E CB 0.187 29.956 29.700 0.115 0.000 0.756 31 E HN 0.342 nan 8.360 nan 0.000 0.459 32 Y N 1.333 121.611 120.300 -0.037 0.000 2.434 32 Y HA 0.286 4.837 4.550 0.000 0.000 0.341 32 Y C -0.635 175.206 175.900 -0.099 0.000 0.965 32 Y CA -0.816 57.255 58.100 -0.047 0.000 1.205 32 Y CB 0.221 38.662 38.460 -0.032 0.000 1.121 32 Y HN -0.166 nan 8.280 nan 0.000 0.507 33 I N 9.653 129.844 120.570 -0.631 0.000 2.297 33 I HA 0.264 4.434 4.170 0.000 0.000 0.291 33 I C -1.998 173.665 176.117 -0.756 0.000 1.033 33 I CA -1.961 58.993 61.300 -0.576 0.000 1.253 33 I CB 0.721 38.513 38.000 -0.347 0.000 1.396 33 I HN 0.517 nan 8.210 nan 0.000 0.476 34 P HA 0.007 nan 4.420 nan 0.000 0.267 34 P C 0.542 177.721 177.300 -0.202 0.000 1.201 34 P CA 0.230 63.107 63.100 -0.372 0.000 0.775 34 P CB 0.660 32.292 31.700 -0.113 0.000 0.854 35 T N -0.132 114.369 114.554 -0.088 0.000 3.044 35 T HA 0.089 4.439 4.350 0.000 0.000 0.255 35 T C 0.634 175.355 174.700 0.034 0.000 1.073 35 T CA 0.427 62.514 62.100 -0.021 0.000 1.125 35 T CB 0.231 69.110 68.868 0.018 0.000 0.908 35 T HN 0.097 nan 8.240 nan 0.000 0.480 36 V N 2.225 122.170 119.914 0.052 0.000 2.472 36 V HA 0.528 4.648 4.120 0.000 0.000 0.290 36 V C -1.071 175.104 176.094 0.136 0.000 1.037 36 V CA -0.961 61.386 62.300 0.078 0.000 0.908 36 V CB 1.439 33.288 31.823 0.044 0.000 0.985 36 V HN 0.343 nan 8.190 nan 0.000 0.454 37 F N 4.214 124.161 119.950 -0.004 0.000 2.646 37 F HA 0.476 5.003 4.527 0.000 0.000 0.364 37 F C 0.231 176.041 175.800 0.017 0.000 1.137 37 F CA -0.962 57.041 58.000 0.004 0.000 1.085 37 F CB 0.603 39.609 39.000 0.011 0.000 1.331 37 F HN 0.545 nan 8.300 nan 0.000 0.472 38 D N 3.456 123.591 120.400 -0.441 0.000 2.390 38 D HA -0.044 4.596 4.640 0.000 0.000 0.236 38 D C -0.061 175.904 176.300 -0.557 0.000 1.189 38 D CA 0.334 54.102 54.000 -0.386 0.000 0.887 38 D CB 0.659 41.302 40.800 -0.261 0.000 1.198 38 D HN 0.424 nan 8.370 nan 0.000 0.444 39 N N 0.874 119.397 118.700 -0.295 0.000 2.411 39 N HA -0.065 4.676 4.740 0.000 0.000 0.265 39 N C -0.458 175.028 175.510 -0.040 0.000 1.266 39 N CA 0.364 53.339 53.050 -0.125 0.000 0.889 39 N CB 0.056 38.452 38.487 -0.152 0.000 1.069 39 N HN 0.379 nan 8.380 nan 0.000 0.476 40 Y N 1.156 121.428 120.300 -0.047 0.000 2.387 40 Y HA 0.408 4.958 4.550 0.000 0.000 0.330 40 Y C -0.089 175.876 175.900 0.108 0.000 1.133 40 Y CA -0.529 57.571 58.100 -0.001 0.000 1.152 40 Y CB 1.291 39.836 38.460 0.142 0.000 1.215 40 Y HN 0.388 nan 8.280 nan 0.000 0.466 41 S N 3.783 119.087 115.700 -0.659 0.000 2.603 41 S HA 0.865 5.335 4.470 0.000 0.000 0.274 41 S C -1.773 172.421 174.600 -0.675 0.000 1.168 41 S CA -0.048 57.879 58.200 -0.456 0.000 0.963 41 S CB 0.358 63.449 63.200 -0.182 0.000 1.078 41 S HN 1.166 nan 8.310 nan 0.000 0.477 42 A N 4.030 126.590 122.820 -0.432 0.000 2.574 42 A HA 0.717 5.037 4.320 0.000 0.000 0.297 42 A C -1.195 176.345 177.584 -0.074 0.000 1.062 42 A CA -0.920 50.961 52.037 -0.261 0.000 0.686 42 A CB 1.089 19.953 19.000 -0.227 0.000 1.285 42 A HN 0.699 nan 8.150 nan 0.000 0.403 43 N N 0.299 118.971 118.700 -0.048 0.000 2.497 43 N HA 0.445 5.185 4.740 0.000 0.000 0.268 43 N C -0.791 174.733 175.510 0.023 0.000 1.171 43 N CA 0.234 53.278 53.050 -0.010 0.000 0.948 43 N CB 1.410 39.889 38.487 -0.013 0.000 1.069 43 N HN 0.398 nan 8.380 nan 0.000 0.460 44 V N 2.681 122.620 119.914 0.041 0.000 2.841 44 V HA 0.385 4.506 4.120 0.000 0.000 0.310 44 V C -0.353 175.772 176.094 0.052 0.000 1.090 44 V CA -0.778 61.561 62.300 0.065 0.000 0.930 44 V CB 2.462 34.352 31.823 0.111 0.000 1.014 44 V HN 0.597 nan 8.190 nan 0.000 0.425 45 M N 5.027 124.657 119.600 0.050 0.000 2.227 45 M HA 0.782 5.262 4.480 0.000 0.000 0.335 45 M C -1.969 174.358 176.300 0.045 0.000 1.053 45 M CA -0.405 54.919 55.300 0.039 0.000 0.973 45 M CB 1.533 34.151 32.600 0.030 0.000 1.623 45 M HN 0.469 nan 8.290 nan 0.000 0.434 46 V N 4.774 124.712 119.914 0.039 0.000 2.569 46 V HA 0.315 4.435 4.120 0.000 0.000 0.301 46 V C -0.735 175.375 176.094 0.027 0.000 1.044 46 V CA -0.545 61.778 62.300 0.038 0.000 0.874 46 V CB 1.851 33.700 31.823 0.044 0.000 1.002 46 V HN 1.004 nan 8.190 nan 0.000 0.424 47 D N 4.048 124.462 120.400 0.024 0.000 2.723 47 D HA -0.193 4.448 4.640 0.000 0.000 0.236 47 D C 1.367 177.677 176.300 0.016 0.000 1.138 47 D CA 1.857 55.868 54.000 0.018 0.000 0.676 47 D CB -1.096 39.713 40.800 0.015 0.000 1.069 47 D HN 1.499 nan 8.370 nan 0.000 0.430 48 G N -0.717 108.093 108.800 0.017 0.000 2.245 48 G HA2 -0.394 3.566 3.960 0.000 0.000 0.264 48 G HA3 -0.394 3.566 3.960 0.000 0.000 0.264 48 G C 0.289 175.198 174.900 0.014 0.000 0.985 48 G CA 0.877 45.986 45.100 0.014 0.000 0.625 48 G HN 0.505 nan 8.290 nan 0.000 0.536 49 K N 2.103 122.512 120.400 0.015 0.000 2.227 49 K HA 0.465 4.785 4.320 0.000 0.000 0.280 49 K C -2.497 174.114 176.600 0.017 0.000 1.041 49 K CA -1.676 54.620 56.287 0.014 0.000 0.905 49 K CB 2.187 34.695 32.500 0.012 0.000 1.068 49 K HN 0.163 nan 8.250 nan 0.000 0.470 50 P HA 0.122 nan 4.420 nan 0.000 0.286 50 P C -0.727 176.581 177.300 0.013 0.000 1.269 50 P CA -0.458 62.651 63.100 0.015 0.000 0.787 50 P CB 1.310 33.016 31.700 0.010 0.000 0.920 51 V N 0.285 120.209 119.914 0.018 0.000 3.159 51 V HA 0.551 4.671 4.120 0.000 0.000 0.308 51 V C -0.903 175.199 176.094 0.014 0.000 1.190 51 V CA -1.150 61.159 62.300 0.014 0.000 1.037 51 V CB 2.214 34.048 31.823 0.020 0.000 1.060 51 V HN 0.583 nan 8.190 nan 0.000 0.437 52 N N 1.746 120.448 118.700 0.003 0.000 2.501 52 N HA 0.457 5.198 4.740 0.000 0.000 0.245 52 N C -1.141 174.372 175.510 0.005 0.000 0.974 52 N CA -0.624 52.422 53.050 -0.007 0.000 0.941 52 N CB 1.302 39.776 38.487 -0.021 0.000 1.122 52 N HN 0.782 nan 8.380 nan 0.000 0.507 53 L N 3.823 125.066 121.223 0.034 0.000 2.319 53 L HA 0.473 4.813 4.340 0.000 0.000 0.280 53 L C 0.240 177.157 176.870 0.079 0.000 1.099 53 L CA 0.035 54.923 54.840 0.080 0.000 0.828 53 L CB 0.776 42.933 42.059 0.164 0.000 1.150 53 L HN 0.495 nan 8.230 nan 0.000 0.442 54 G N 6.499 115.338 108.800 0.065 0.000 2.368 54 G HA2 0.589 4.549 3.960 0.000 0.000 0.320 54 G HA3 0.589 4.549 3.960 0.000 0.000 0.320 54 G C -1.273 173.729 174.900 0.169 0.000 1.158 54 G CA -0.571 44.583 45.100 0.089 0.000 0.912 54 G HN 0.580 nan 8.290 nan 0.000 0.456 55 L N 1.933 123.394 121.223 0.397 0.000 2.356 55 L HA 0.521 4.861 4.340 0.000 0.000 0.277 55 L C -1.151 176.176 176.870 0.762 0.000 0.996 55 L CA -0.911 54.229 54.840 0.501 0.000 0.822 55 L CB 2.199 44.593 42.059 0.559 0.000 1.256 55 L HN 0.410 nan 8.230 nan 0.000 0.413 56 W N 1.945 123.417 121.300 0.287 0.000 2.532 56 W HA 0.349 5.009 4.660 0.000 0.000 0.321 56 W C 0.100 176.783 176.519 0.275 0.000 1.037 56 W CA -1.030 56.473 57.345 0.263 0.000 1.220 56 W CB 1.353 30.915 29.460 0.171 0.000 1.361 56 W HN 0.347 nan 8.180 nan 0.000 0.468 57 D N 0.686 121.401 120.400 0.525 0.000 2.383 57 D HA 0.352 4.992 4.640 0.000 0.000 0.248 57 D C 0.779 177.238 176.300 0.264 0.000 1.170 57 D CA 0.116 54.323 54.000 0.345 0.000 0.977 57 D CB 1.398 42.434 40.800 0.394 0.000 1.120 57 D HN 0.325 nan 8.370 nan 0.000 0.481 58 T N -1.628 113.038 114.554 0.186 0.000 3.399 58 T HA 0.548 4.898 4.350 0.000 0.000 0.305 58 T C 0.289 175.069 174.700 0.133 0.000 0.983 58 T CA -0.305 61.899 62.100 0.173 0.000 0.967 58 T CB -0.173 68.812 68.868 0.195 0.000 1.186 58 T HN 0.440 nan 8.240 nan 0.000 0.504 59 A N 0.468 123.357 122.820 0.115 0.000 2.511 59 A HA 0.595 4.915 4.320 0.000 0.000 0.242 59 A C 1.704 179.358 177.584 0.115 0.000 1.069 59 A CA 0.563 52.660 52.037 0.099 0.000 0.763 59 A CB -0.882 18.167 19.000 0.082 0.000 1.001 59 A HN 1.709 nan 8.150 nan 0.000 0.498 60 G N 0.957 109.834 108.800 0.129 0.000 2.195 60 G HA2 -0.278 3.683 3.960 0.000 0.000 0.246 60 G HA3 -0.278 3.683 3.960 0.000 0.000 0.246 60 G C 0.498 175.548 174.900 0.249 0.000 0.984 60 G CA 0.704 45.902 45.100 0.163 0.000 0.633 60 G HN 1.398 nan 8.290 nan 0.000 0.525 61 Q N 0.092 120.030 119.800 0.230 0.000 2.171 61 Q HA 0.285 4.625 4.340 0.000 0.000 0.218 61 Q C 1.554 177.702 176.000 0.245 0.000 0.822 61 Q CA 0.381 56.365 55.803 0.302 0.000 0.987 61 Q CB 0.148 29.022 28.738 0.226 0.000 1.144 61 Q HN 0.482 nan 8.270 nan 0.000 0.494 62 E N 1.406 121.736 120.200 0.216 0.000 2.338 62 E HA -0.168 4.182 4.350 0.000 0.000 0.197 62 E C 0.284 176.929 176.600 0.075 0.000 1.007 62 E CA 0.795 57.381 56.400 0.311 0.000 0.849 62 E CB -0.004 29.935 29.700 0.398 0.000 0.774 62 E HN 0.393 nan 8.360 nan 0.000 0.506 63 D N -0.195 120.082 120.400 -0.206 0.000 2.369 63 D HA 0.033 4.673 4.640 0.000 0.000 0.211 63 D C -0.407 175.488 176.300 -0.675 0.000 1.077 63 D CA 0.084 53.796 54.000 -0.479 0.000 0.842 63 D CB 0.106 40.531 40.800 -0.627 0.000 0.947 63 D HN 0.275 nan 8.370 nan 0.000 0.509 64 Y N 2.051 122.375 120.300 0.039 0.000 2.944 64 Y HA 0.084 4.634 4.550 0.000 0.000 0.335 64 Y C 1.321 177.218 175.900 -0.004 0.000 1.075 64 Y CA -1.054 57.053 58.100 0.013 0.000 1.240 64 Y CB 0.584 39.052 38.460 0.014 0.000 1.167 64 Y HN -0.173 nan 8.280 nan 0.000 0.555 65 D N 0.345 120.776 120.400 0.051 0.000 2.322 65 D HA -0.220 4.420 4.640 0.000 0.000 0.210 65 D C 1.391 177.698 176.300 0.012 0.000 0.983 65 D CA 1.215 55.220 54.000 0.007 0.000 0.902 65 D CB 0.284 41.066 40.800 -0.030 0.000 0.905 65 D HN 0.310 nan 8.370 nan 0.000 0.483 66 R N -0.849 119.674 120.500 0.039 0.000 2.307 66 R HA 0.403 4.743 4.340 0.000 0.000 0.200 66 R C 2.122 178.417 176.300 -0.009 0.000 0.893 66 R CA 0.071 56.179 56.100 0.012 0.000 1.042 66 R CB 0.015 30.330 30.300 0.025 0.000 1.059 66 R HN 0.251 nan 8.270 nan 0.000 0.530 67 L N -0.731 120.506 121.223 0.023 0.000 2.316 67 L HA 0.229 4.569 4.340 0.000 0.000 0.207 67 L C 2.381 179.226 176.870 -0.041 0.000 1.070 67 L CA 0.279 55.120 54.840 0.001 0.000 0.820 67 L CB -0.317 41.760 42.059 0.031 0.000 0.992 67 L HN 0.060 nan 8.230 nan 0.000 0.466 68 R N 1.478 121.968 120.500 -0.017 0.000 2.113 68 R HA -0.179 4.161 4.340 0.000 0.000 0.244 68 R C -0.665 175.357 176.300 -0.463 0.000 1.142 68 R CA 2.161 58.218 56.100 -0.072 0.000 0.953 68 R CB -1.216 29.113 30.300 0.049 0.000 0.860 68 R HN 0.239 nan 8.270 nan 0.000 0.438 69 P HA -0.057 nan 4.420 nan 0.000 0.245 69 P C 1.017 177.967 177.300 -0.583 0.000 1.212 69 P CA 0.750 63.125 63.100 -1.209 0.000 0.774 69 P CB -0.050 31.060 31.700 -0.984 0.000 0.999 70 L N -0.608 120.446 121.223 -0.281 0.000 2.362 70 L HA -0.060 4.280 4.340 0.000 0.000 0.219 70 L C 2.183 179.091 176.870 0.064 0.000 1.134 70 L CA 1.090 55.888 54.840 -0.070 0.000 0.807 70 L CB -0.584 41.457 42.059 -0.029 0.000 0.927 70 L HN -0.001 nan 8.230 nan 0.000 0.447 71 S N -1.924 113.834 115.700 0.097 0.000 2.503 71 S HA 0.041 4.511 4.470 0.000 0.000 0.217 71 S C 1.714 176.628 174.600 0.523 0.000 0.999 71 S CA -0.097 58.355 58.200 0.419 0.000 0.914 71 S CB 0.004 63.512 63.200 0.513 0.000 0.782 71 S HN 0.397 nan 8.310 nan 0.000 0.520 72 Y N 1.795 122.257 120.300 0.270 0.000 2.181 72 Y HA -0.046 4.504 4.550 0.000 0.000 0.288 72 Y C -1.405 174.644 175.900 0.249 0.000 1.146 72 Y CA -0.323 57.985 58.100 0.347 0.000 1.164 72 Y CB -1.795 36.820 38.460 0.257 0.000 0.982 72 Y HN 0.182 nan 8.280 nan 0.000 0.515 73 P HA -0.068 nan 4.420 nan 0.000 0.266 73 P C -0.519 176.846 177.300 0.109 0.000 1.195 73 P CA 1.129 64.353 63.100 0.207 0.000 0.768 73 P CB 0.275 32.078 31.700 0.172 0.000 0.838 74 Q N -1.878 117.958 119.800 0.059 0.000 2.494 74 Q HA -0.169 4.171 4.340 0.000 0.000 0.272 74 Q C -0.515 175.412 176.000 -0.122 0.000 1.145 74 Q CA 0.773 56.565 55.803 -0.018 0.000 0.943 74 Q CB -2.555 26.177 28.738 -0.011 0.000 1.338 74 Q HN 0.463 nan 8.270 nan 0.000 0.492 75 T N -0.538 113.929 114.554 -0.144 0.000 2.829 75 T HA 0.241 4.592 4.350 0.000 0.000 0.282 75 T C 0.524 175.047 174.700 -0.294 0.000 0.990 75 T CA -0.418 61.477 62.100 -0.341 0.000 1.028 75 T CB 1.260 69.779 68.868 -0.581 0.000 0.951 75 T HN 0.120 nan 8.240 nan 0.000 0.460 76 D N 0.787 121.008 120.400 -0.299 0.000 2.277 76 D HA 0.141 4.782 4.640 0.000 0.000 0.209 76 D C 0.320 176.506 176.300 -0.190 0.000 0.970 76 D CA 0.486 54.372 54.000 -0.190 0.000 0.874 76 D CB 0.467 41.186 40.800 -0.135 0.000 0.982 76 D HN 0.401 nan 8.370 nan 0.000 0.504 77 V N -1.342 118.395 119.914 -0.295 0.000 2.851 77 V HA 0.491 4.611 4.120 0.000 0.000 0.307 77 V C -1.241 174.633 176.094 -0.367 0.000 1.129 77 V CA -1.179 60.990 62.300 -0.219 0.000 0.932 77 V CB 1.511 33.266 31.823 -0.114 0.000 1.024 77 V HN -0.161 nan 8.190 nan 0.000 0.426 78 F N 2.969 122.887 119.950 -0.053 0.000 2.443 78 F HA 0.707 5.234 4.527 0.000 0.000 0.335 78 F C 0.082 175.841 175.800 -0.069 0.000 1.104 78 F CA -0.723 57.237 58.000 -0.065 0.000 1.013 78 F CB 2.023 40.974 39.000 -0.080 0.000 1.136 78 F HN 0.337 nan 8.300 nan 0.000 0.470 79 L N 5.515 126.802 121.223 0.105 0.000 2.283 79 L HA 0.425 4.765 4.340 0.000 0.000 0.281 79 L C -0.523 176.352 176.870 0.009 0.000 1.033 79 L CA -0.325 54.512 54.840 -0.005 0.000 0.848 79 L CB 0.668 42.658 42.059 -0.115 0.000 1.226 79 L HN 0.548 nan 8.230 nan 0.000 0.429 80 I N 2.693 123.281 120.570 0.031 0.000 2.308 80 I HA 0.126 4.296 4.170 0.000 0.000 0.293 80 I C 0.282 176.414 176.117 0.025 0.000 1.078 80 I CA -0.098 61.199 61.300 -0.005 0.000 1.292 80 I CB 0.525 38.572 38.000 0.079 0.000 1.423 80 I HN 0.631 nan 8.210 nan 0.000 0.493 81 C N 6.307 125.571 119.300 -0.061 0.000 2.347 81 C HA 0.752 5.212 4.460 0.000 0.000 0.366 81 C C -0.163 174.914 174.990 0.144 0.000 1.241 81 C CA -0.472 58.529 59.018 -0.027 0.000 2.360 81 C CB 0.650 28.328 27.740 -0.105 0.000 2.290 81 C HN 0.725 nan 8.230 nan 0.000 0.587 82 F N -1.174 118.803 119.950 0.044 0.000 2.704 82 F HA 0.477 5.004 4.527 0.000 0.000 0.312 82 F C -0.753 175.108 175.800 0.102 0.000 1.108 82 F CA -0.713 57.352 58.000 0.109 0.000 1.005 82 F CB 0.369 39.500 39.000 0.219 0.000 1.277 82 F HN 0.465 nan 8.300 nan 0.000 0.445 83 S N 3.365 119.203 115.700 0.231 0.000 2.505 83 S HA 0.368 4.838 4.470 0.000 0.000 0.276 83 S C 0.977 175.700 174.600 0.205 0.000 1.274 83 S CA -0.607 57.651 58.200 0.097 0.000 1.053 83 S CB 0.543 63.809 63.200 0.110 0.000 0.919 83 S HN 0.800 nan 8.310 nan 0.000 0.490 84 L N 4.619 125.858 121.223 0.026 0.000 2.191 84 L HA -0.057 4.283 4.340 0.000 0.000 0.212 84 L C 1.694 178.612 176.870 0.080 0.000 1.103 84 L CA 0.900 55.795 54.840 0.091 0.000 0.769 84 L CB -0.420 41.638 42.059 -0.003 0.000 0.908 84 L HN 0.777 nan 8.230 nan 0.000 0.438 85 V N -5.037 114.915 119.914 0.063 0.000 3.249 85 V HA 0.204 4.324 4.120 0.000 0.000 0.338 85 V C 0.566 176.701 176.094 0.068 0.000 1.363 85 V CA -0.145 62.183 62.300 0.047 0.000 1.205 85 V CB 0.170 32.010 31.823 0.029 0.000 1.164 85 V HN 0.218 nan 8.190 nan 0.000 0.458 86 S N 0.835 116.603 115.700 0.114 0.000 2.279 86 S HA 0.518 4.988 4.470 0.000 0.000 0.176 86 S C -1.726 172.969 174.600 0.157 0.000 1.554 86 S CA -0.813 57.464 58.200 0.128 0.000 1.242 86 S CB 1.531 64.820 63.200 0.148 0.000 1.163 86 S HN 0.264 nan 8.310 nan 0.000 0.449 87 P HA -0.150 nan 4.420 nan 0.000 0.217 87 P C 1.464 178.863 177.300 0.165 0.000 1.148 87 P CA 1.612 64.781 63.100 0.115 0.000 0.834 87 P CB 0.184 31.922 31.700 0.063 0.000 0.783 88 A N -0.085 122.811 122.820 0.127 0.000 1.873 88 A HA -0.190 4.130 4.320 0.000 0.000 0.215 88 A C 2.397 180.066 177.584 0.141 0.000 1.186 88 A CA 2.321 54.423 52.037 0.108 0.000 0.616 88 A CB -1.640 17.410 19.000 0.084 0.000 0.823 88 A HN 0.338 nan 8.150 nan 0.000 0.442 89 S N -1.230 114.588 115.700 0.197 0.000 2.419 89 S HA -0.170 4.300 4.470 0.000 0.000 0.233 89 S C 1.773 176.535 174.600 0.269 0.000 1.016 89 S CA 1.436 59.793 58.200 0.262 0.000 0.974 89 S CB -0.657 62.725 63.200 0.303 0.000 0.786 89 S HN 0.492 nan 8.310 nan 0.000 0.492 90 F N 3.014 122.961 119.950 -0.005 0.000 2.084 90 F HA 0.066 4.594 4.527 0.000 0.000 0.296 90 F C 2.456 178.119 175.800 -0.228 0.000 1.111 90 F CA 1.747 59.537 58.000 -0.350 0.000 1.224 90 F CB -0.785 37.961 39.000 -0.422 0.000 0.991 90 F HN 0.242 nan 8.300 nan 0.000 0.471 91 E N 0.616 120.758 120.200 -0.096 0.000 2.160 91 E HA -0.221 4.129 4.350 0.000 0.000 0.195 91 E C 1.813 178.321 176.600 -0.154 0.000 0.991 91 E CA 1.509 57.798 56.400 -0.184 0.000 0.810 91 E CB -0.625 29.046 29.700 -0.048 0.000 0.742 91 E HN 0.334 nan 8.360 nan 0.000 0.466 92 N N -0.324 118.351 118.700 -0.043 0.000 2.453 92 N HA -0.100 4.641 4.740 0.000 0.000 0.183 92 N C 1.581 177.116 175.510 0.042 0.000 1.041 92 N CA 0.905 53.946 53.050 -0.015 0.000 0.900 92 N CB 0.049 38.590 38.487 0.091 0.000 0.961 92 N HN 0.112 nan 8.380 nan 0.000 0.443 93 V N 1.836 121.764 119.914 0.024 0.000 2.343 93 V HA -0.243 3.877 4.120 0.000 0.000 0.247 93 V C 2.427 178.523 176.094 0.004 0.000 1.051 93 V CA 2.050 64.388 62.300 0.063 0.000 1.036 93 V CB -0.350 31.369 31.823 -0.173 0.000 0.654 93 V HN 0.457 nan 8.190 nan 0.000 0.451 94 R N 0.670 121.086 120.500 -0.140 0.000 2.223 94 R HA 0.244 4.585 4.340 0.000 0.000 0.198 94 R C 1.950 178.221 176.300 -0.048 0.000 0.984 94 R CA 1.188 57.241 56.100 -0.078 0.000 1.018 94 R CB -0.350 29.847 30.300 -0.171 0.000 0.945 94 R HN 0.332 nan 8.270 nan 0.000 0.479 95 A N 0.653 123.415 122.820 -0.096 0.000 2.030 95 A HA 0.096 4.416 4.320 0.000 0.000 0.215 95 A C 1.835 179.325 177.584 -0.157 0.000 1.164 95 A CA 0.831 52.801 52.037 -0.110 0.000 0.697 95 A CB 0.007 18.939 19.000 -0.115 0.000 0.827 95 A HN 0.364 nan 8.150 nan 0.000 0.457 96 K N -2.039 118.232 120.400 -0.215 0.000 2.469 96 K HA 0.081 4.401 4.320 0.000 0.000 0.228 96 K C 1.631 178.034 176.600 -0.328 0.000 1.266 96 K CA 0.111 56.161 56.287 -0.395 0.000 0.775 96 K CB -0.397 31.669 32.500 -0.723 0.000 1.582 96 K HN 0.348 nan 8.250 nan 0.000 0.415 97 W N 0.706 122.005 121.300 -0.001 0.000 2.317 97 W HA -0.264 4.396 4.660 0.000 0.000 0.318 97 W C 2.285 178.784 176.519 -0.033 0.000 1.227 97 W CA 1.372 58.715 57.345 -0.003 0.000 1.269 97 W CB -0.711 28.762 29.460 0.022 0.000 1.155 97 W HN 0.340 nan 8.180 nan 0.000 0.484 98 Y N 1.504 121.877 120.300 0.122 0.000 2.097 98 Y HA -0.149 4.401 4.550 0.000 0.000 0.282 98 Y C -0.655 175.238 175.900 -0.012 0.000 1.152 98 Y CA 1.290 59.401 58.100 0.017 0.000 1.136 98 Y CB -2.018 36.431 38.460 -0.018 0.000 0.975 98 Y HN -0.199 nan 8.280 nan 0.000 0.498 99 P HA -0.201 nan 4.420 nan 0.000 0.216 99 P C 1.400 178.557 177.300 -0.239 0.000 1.150 99 P CA 2.488 65.373 63.100 -0.358 0.000 0.843 99 P CB -0.096 31.504 31.700 -0.168 0.000 0.787 100 E N -0.416 119.710 120.200 -0.123 0.000 2.028 100 E HA -0.127 4.223 4.350 0.000 0.000 0.190 100 E C 1.830 178.479 176.600 0.083 0.000 0.984 100 E CA 1.111 57.532 56.400 0.035 0.000 0.800 100 E CB -0.412 29.354 29.700 0.109 0.000 0.758 100 E HN -0.086 nan 8.360 nan 0.000 0.448 101 V N 1.104 120.933 119.914 -0.141 0.000 2.407 101 V HA -0.244 3.877 4.120 0.000 0.000 0.248 101 V C 2.571 178.496 176.094 -0.280 0.000 1.055 101 V CA 2.084 64.109 62.300 -0.458 0.000 1.049 101 V CB -0.596 30.768 31.823 -0.764 0.000 0.662 101 V HN 0.207 nan 8.190 nan 0.000 0.455 102 R N -0.475 119.841 120.500 -0.308 0.000 2.075 102 R HA -0.164 4.176 4.340 0.000 0.000 0.232 102 R C 2.475 178.693 176.300 -0.137 0.000 1.126 102 R CA 1.608 57.553 56.100 -0.259 0.000 0.963 102 R CB -0.728 29.254 30.300 -0.529 0.000 0.858 102 R HN 0.689 nan 8.270 nan 0.000 0.435 103 H N -0.619 118.320 119.070 -0.218 0.000 2.353 103 H HA -0.140 4.416 4.556 0.000 0.000 0.300 103 H C 1.154 176.348 175.328 -0.224 0.000 1.090 103 H CA 1.982 57.894 56.048 -0.227 0.000 1.327 103 H CB 0.047 29.636 29.762 -0.288 0.000 1.383 103 H HN 0.414 nan 8.280 nan 0.000 0.508 104 H N -1.370 117.782 119.070 0.137 0.000 2.525 104 H HA 0.118 4.674 4.556 0.000 0.000 0.275 104 H C 0.413 175.796 175.328 0.092 0.000 0.984 104 H CA 0.620 56.766 56.048 0.163 0.000 1.264 104 H CB 0.362 30.333 29.762 0.347 0.000 1.432 104 H HN 0.203 nan 8.280 nan 0.000 0.549 105 C N 1.466 120.842 119.300 0.126 0.000 3.418 105 C HA 0.193 4.653 4.460 0.000 0.000 0.238 105 C C -1.416 173.610 174.990 0.059 0.000 1.205 105 C CA -1.074 58.023 59.018 0.132 0.000 1.376 105 C CB 1.210 29.117 27.740 0.277 0.000 1.826 105 C HN 0.193 nan 8.230 nan 0.000 0.513 106 P HA -0.128 nan 4.420 nan 0.000 0.216 106 P C 0.994 178.314 177.300 0.032 0.000 1.150 106 P CA 1.616 64.713 63.100 -0.005 0.000 0.843 106 P CB 0.161 31.843 31.700 -0.030 0.000 0.787 107 N N -2.328 116.400 118.700 0.047 0.000 2.214 107 N HA 0.062 4.802 4.740 0.000 0.000 0.214 107 N C -0.208 175.344 175.510 0.071 0.000 1.132 107 N CA 0.393 53.474 53.050 0.051 0.000 0.856 107 N CB 0.176 38.684 38.487 0.035 0.000 1.020 107 N HN 0.105 nan 8.380 nan 0.000 0.509 108 T N 3.762 118.383 114.554 0.112 0.000 2.771 108 T HA 0.236 4.586 4.350 0.000 0.000 0.291 108 T C -2.269 172.523 174.700 0.152 0.000 0.954 108 T CA -1.103 61.080 62.100 0.138 0.000 1.045 108 T CB 1.877 70.885 68.868 0.233 0.000 0.917 108 T HN 0.095 nan 8.240 nan 0.000 0.484 109 P HA 0.218 nan 4.420 nan 0.000 0.266 109 P C -0.854 176.522 177.300 0.127 0.000 1.195 109 P CA -0.101 63.050 63.100 0.085 0.000 0.768 109 P CB 0.733 32.456 31.700 0.038 0.000 0.838 110 I N 3.289 123.929 120.570 0.116 0.000 2.410 110 I HA 0.252 4.422 4.170 0.000 0.000 0.286 110 I C 0.059 176.218 176.117 0.069 0.000 1.009 110 I CA -1.020 60.357 61.300 0.130 0.000 1.111 110 I CB 1.477 39.570 38.000 0.155 0.000 1.262 110 I HN 0.132 nan 8.210 nan 0.000 0.443 111 I N 6.969 127.565 120.570 0.045 0.000 2.325 111 I HA 0.154 4.324 4.170 0.000 0.000 0.291 111 I C -0.218 175.924 176.117 0.042 0.000 1.019 111 I CA -0.358 60.948 61.300 0.010 0.000 1.302 111 I CB 1.236 39.194 38.000 -0.069 0.000 1.401 111 I HN 0.353 nan 8.210 nan 0.000 0.485 112 L N 9.128 130.414 121.223 0.104 0.000 2.302 112 L HA 0.378 4.718 4.340 0.000 0.000 0.285 112 L C -0.467 176.538 176.870 0.224 0.000 1.090 112 L CA 0.015 54.978 54.840 0.205 0.000 0.866 112 L CB 0.271 42.494 42.059 0.273 0.000 1.244 112 L HN 0.300 nan 8.230 nan 0.000 0.435 113 V N 4.592 124.539 119.914 0.055 0.000 2.461 113 V HA 0.542 4.663 4.120 0.000 0.000 0.275 113 V C 0.980 176.904 176.094 -0.283 0.000 1.047 113 V CA -0.269 61.961 62.300 -0.117 0.000 0.955 113 V CB 0.977 32.682 31.823 -0.196 0.000 0.988 113 V HN 0.849 nan 8.190 nan 0.000 0.471 114 G N 3.370 111.930 108.800 -0.400 0.000 2.322 114 G HA2 0.589 4.549 3.960 0.000 0.000 0.309 114 G HA3 0.589 4.549 3.960 0.000 0.000 0.309 114 G C 0.058 174.670 174.900 -0.480 0.000 1.121 114 G CA -0.144 44.472 45.100 -0.806 0.000 0.886 114 G HN 0.781 nan 8.290 nan 0.000 0.447 115 T N -0.905 113.375 114.554 -0.456 0.000 2.922 115 T HA 0.576 4.926 4.350 0.000 0.000 0.281 115 T C 0.419 175.031 174.700 -0.148 0.000 1.005 115 T CA -0.767 61.196 62.100 -0.228 0.000 0.982 115 T CB 1.332 70.104 68.868 -0.161 0.000 1.158 115 T HN 0.411 nan 8.240 nan 0.000 0.566 116 K N -0.629 119.720 120.400 -0.085 0.000 3.069 116 K HA -0.130 4.190 4.320 0.000 0.000 0.267 116 K C 0.647 177.215 176.600 -0.055 0.000 1.082 116 K CA 0.591 56.847 56.287 -0.051 0.000 0.782 116 K CB -2.014 30.471 32.500 -0.026 0.000 1.230 116 K HN 0.628 nan 8.250 nan 0.000 0.488 117 L N 1.499 122.680 121.223 -0.069 0.000 2.013 117 L HA -0.235 4.105 4.340 0.000 0.000 0.212 117 L C 1.997 178.840 176.870 -0.044 0.000 1.073 117 L CA 2.719 57.526 54.840 -0.055 0.000 0.753 117 L CB -0.396 41.626 42.059 -0.061 0.000 0.890 117 L HN 0.545 nan 8.230 nan 0.000 0.432 118 D N -0.981 119.385 120.400 -0.057 0.000 2.311 118 D HA -0.229 4.411 4.640 0.000 0.000 0.212 118 D C 1.688 177.960 176.300 -0.047 0.000 0.972 118 D CA 0.982 54.947 54.000 -0.060 0.000 0.887 118 D CB -0.288 40.459 40.800 -0.089 0.000 0.915 118 D HN 0.349 nan 8.370 nan 0.000 0.497 119 L N 0.182 121.382 121.223 -0.037 0.000 2.592 119 L HA 0.181 4.522 4.340 0.000 0.000 0.227 119 L C 2.368 179.230 176.870 -0.014 0.000 1.127 119 L CA 0.160 54.986 54.840 -0.024 0.000 0.884 119 L CB -0.855 41.195 42.059 -0.015 0.000 1.065 119 L HN 0.069 nan 8.230 nan 0.000 0.457 120 R N 1.241 121.733 120.500 -0.014 0.000 2.115 120 R HA -0.107 4.233 4.340 0.000 0.000 0.230 120 R C 0.433 176.730 176.300 -0.005 0.000 1.111 120 R CA 1.540 57.636 56.100 -0.005 0.000 0.976 120 R CB 0.257 30.556 30.300 -0.001 0.000 0.870 120 R HN 0.413 nan 8.270 nan 0.000 0.445 121 D N -0.611 119.783 120.400 -0.010 0.000 2.892 121 D HA 0.025 4.666 4.640 0.000 0.000 0.291 121 D C -1.069 175.224 176.300 -0.012 0.000 1.341 121 D CA -0.386 53.608 54.000 -0.009 0.000 0.844 121 D CB 0.069 40.863 40.800 -0.010 0.000 1.093 121 D HN 0.034 nan 8.370 nan 0.000 0.480 122 D N 0.764 121.158 120.400 -0.011 0.000 2.233 122 D HA 0.096 4.736 4.640 0.000 0.000 0.240 122 D C 1.365 177.661 176.300 -0.006 0.000 1.074 122 D CA -0.522 53.471 54.000 -0.011 0.000 0.838 122 D CB 1.458 42.251 40.800 -0.013 0.000 1.124 122 D HN -0.347 nan 8.370 nan 0.000 0.475 123 K N 2.756 123.153 120.400 -0.006 0.000 2.001 123 K HA -0.158 4.162 4.320 0.000 0.000 0.214 123 K C 1.059 177.658 176.600 -0.000 0.000 1.050 123 K CA 1.411 57.696 56.287 -0.003 0.000 0.934 123 K CB -0.250 32.248 32.500 -0.003 0.000 0.718 123 K HN 0.624 nan 8.250 nan 0.000 0.443 124 D N 0.280 120.680 120.400 -0.000 0.000 2.104 124 D HA -0.126 4.515 4.640 0.000 0.000 0.194 124 D C 1.903 178.206 176.300 0.005 0.000 0.994 124 D CA 1.515 55.516 54.000 0.003 0.000 0.830 124 D CB -0.334 40.469 40.800 0.004 0.000 0.959 124 D HN 0.233 nan 8.370 nan 0.000 0.452 125 T N 1.752 116.308 114.554 0.004 0.000 2.684 125 T HA -0.116 4.234 4.350 0.000 0.000 0.267 125 T C 2.262 176.966 174.700 0.006 0.000 1.036 125 T CA 0.723 62.827 62.100 0.006 0.000 1.148 125 T CB -0.290 68.581 68.868 0.004 0.000 0.863 125 T HN 0.179 nan 8.240 nan 0.000 0.436 126 I N 0.923 121.495 120.570 0.003 0.000 2.361 126 I HA -0.167 4.003 4.170 0.000 0.000 0.251 126 I C 2.532 178.652 176.117 0.004 0.000 1.133 126 I CA 1.393 62.695 61.300 0.003 0.000 1.413 126 I CB -0.482 37.518 38.000 0.001 0.000 1.073 126 I HN 0.382 nan 8.210 nan 0.000 0.424 127 E N 0.815 121.018 120.200 0.004 0.000 2.076 127 E HA -0.197 4.153 4.350 0.000 0.000 0.190 127 E C 2.174 178.778 176.600 0.007 0.000 0.979 127 E CA 0.555 56.958 56.400 0.005 0.000 0.807 127 E CB -0.116 29.587 29.700 0.005 0.000 0.761 127 E HN 0.241 nan 8.360 nan 0.000 0.454 128 K N 1.754 122.159 120.400 0.009 0.000 2.044 128 K HA -0.180 4.140 4.320 0.000 0.000 0.210 128 K C 2.006 178.613 176.600 0.013 0.000 1.049 128 K CA 1.319 57.613 56.287 0.012 0.000 0.927 128 K CB -0.362 32.146 32.500 0.014 0.000 0.713 128 K HN 0.180 nan 8.250 nan 0.000 0.443 129 L N 0.737 121.967 121.223 0.012 0.000 2.141 129 L HA -0.093 4.247 4.340 0.000 0.000 0.209 129 L C 2.824 179.700 176.870 0.010 0.000 1.094 129 L CA 1.152 56.000 54.840 0.013 0.000 0.763 129 L CB -0.362 41.705 42.059 0.012 0.000 0.908 129 L HN 0.232 nan 8.230 nan 0.000 0.437 130 K N 0.647 121.051 120.400 0.008 0.000 2.147 130 K HA -0.188 4.132 4.320 0.000 0.000 0.205 130 K C 1.774 178.378 176.600 0.007 0.000 1.049 130 K CA 1.302 57.592 56.287 0.006 0.000 0.936 130 K CB 0.085 32.588 32.500 0.005 0.000 0.722 130 K HN 0.369 nan 8.250 nan 0.000 0.446 131 E N 0.178 120.383 120.200 0.008 0.000 2.265 131 E HA -0.140 4.210 4.350 0.000 0.000 0.196 131 E C 0.730 177.336 176.600 0.009 0.000 0.996 131 E CA 0.890 57.295 56.400 0.008 0.000 0.832 131 E CB 0.170 29.876 29.700 0.009 0.000 0.756 131 E HN 0.242 nan 8.360 nan 0.000 0.491 132 K N 0.664 121.070 120.400 0.011 0.000 2.498 132 K HA 0.111 4.432 4.320 0.000 0.000 0.207 132 K C -0.508 176.098 176.600 0.011 0.000 1.033 132 K CA -0.169 56.126 56.287 0.012 0.000 1.138 132 K CB 0.575 33.085 32.500 0.015 0.000 0.860 132 K HN -0.158 nan 8.250 nan 0.000 0.490 133 K N 0.969 121.374 120.400 0.009 0.000 3.148 133 K HA -0.182 4.138 4.320 0.000 0.000 0.267 133 K C -0.804 175.801 176.600 0.008 0.000 0.996 133 K CA 0.714 57.005 56.287 0.007 0.000 0.737 133 K CB -1.660 30.844 32.500 0.007 0.000 1.308 133 K HN 0.260 nan 8.250 nan 0.000 0.470 134 L N -1.222 120.006 121.223 0.008 0.000 2.283 134 L HA 0.670 5.010 4.340 0.000 0.000 0.259 134 L C 0.145 177.017 176.870 0.003 0.000 1.027 134 L CA -1.071 53.774 54.840 0.008 0.000 0.828 134 L CB 2.620 44.688 42.059 0.014 0.000 1.380 134 L HN 0.039 nan 8.230 nan 0.000 0.425 135 T N 0.116 114.669 114.554 -0.003 0.000 2.956 135 T HA 0.423 4.773 4.350 0.000 0.000 0.312 135 T C -2.657 172.031 174.700 -0.021 0.000 1.151 135 T CA -0.955 61.139 62.100 -0.010 0.000 1.024 135 T CB 2.471 71.330 68.868 -0.014 0.000 1.140 135 T HN 0.240 nan 8.240 nan 0.000 0.473 136 P HA 0.293 nan 4.420 nan 0.000 0.271 136 P C -0.670 176.587 177.300 -0.072 0.000 1.233 136 P CA -0.551 62.533 63.100 -0.026 0.000 0.789 136 P CB 0.352 32.047 31.700 -0.009 0.000 0.951 137 I N 0.707 121.210 120.570 -0.111 0.000 2.395 137 I HA 0.158 4.328 4.170 0.000 0.000 0.289 137 I C 1.080 177.132 176.117 -0.107 0.000 1.023 137 I CA 0.308 61.458 61.300 -0.251 0.000 1.350 137 I CB 0.255 37.909 38.000 -0.576 0.000 1.409 137 I HN 0.320 nan 8.210 nan 0.000 0.507 138 T N 2.848 117.346 114.554 -0.094 0.000 2.913 138 T HA 0.173 4.523 4.350 0.000 0.000 0.287 138 T C 1.152 175.893 174.700 0.070 0.000 1.008 138 T CA -0.226 61.885 62.100 0.018 0.000 1.067 138 T CB 0.505 69.389 68.868 0.026 0.000 0.996 138 T HN 0.558 nan 8.240 nan 0.000 0.513 139 Y N 3.384 123.736 120.300 0.088 0.000 2.102 139 Y HA -0.034 4.516 4.550 0.000 0.000 0.280 139 Y C -1.015 174.974 175.900 0.149 0.000 1.178 139 Y CA 1.838 60.062 58.100 0.207 0.000 1.146 139 Y CB -1.558 36.994 38.460 0.152 0.000 0.968 139 Y HN 0.558 nan 8.280 nan 0.000 0.504 140 P HA -0.193 nan 4.420 nan 0.000 0.218 140 P C 1.097 178.357 177.300 -0.066 0.000 1.148 140 P CA 2.336 65.498 63.100 0.103 0.000 0.822 140 P CB -0.107 31.668 31.700 0.125 0.000 0.784 141 Q N -1.160 118.587 119.800 -0.089 0.000 2.049 141 Q HA -0.035 4.305 4.340 0.000 0.000 0.198 141 Q C 2.473 178.374 176.000 -0.164 0.000 0.971 141 Q CA 1.525 57.266 55.803 -0.105 0.000 0.833 141 Q CB -1.136 27.501 28.738 -0.169 0.000 0.896 141 Q HN 0.250 nan 8.270 nan 0.000 0.434 142 G N 1.667 110.250 108.800 -0.362 0.000 2.440 142 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 142 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 142 G C 1.428 175.552 174.900 -1.292 0.000 1.154 142 G CA 0.457 45.080 45.100 -0.795 0.000 0.767 142 G HN 0.208 nan 8.290 nan 0.000 0.552 143 L N 0.441 121.059 121.223 -1.009 0.000 2.046 143 L HA -0.046 4.295 4.340 0.000 0.000 0.208 143 L C 3.315 180.010 176.870 -0.291 0.000 1.077 143 L CA 1.412 55.935 54.840 -0.528 0.000 0.747 143 L CB -0.304 41.601 42.059 -0.257 0.000 0.896 143 L HN 0.322 nan 8.230 nan 0.000 0.432 144 A N -0.605 122.084 122.820 -0.218 0.000 1.902 144 A HA -0.313 4.007 4.320 0.000 0.000 0.217 144 A C 2.183 179.667 177.584 -0.167 0.000 1.181 144 A CA 2.149 54.105 52.037 -0.134 0.000 0.623 144 A CB -0.578 18.374 19.000 -0.081 0.000 0.818 144 A HN 0.492 nan 8.150 nan 0.000 0.443 145 M N 0.296 119.776 119.600 -0.201 0.000 2.080 145 M HA -0.076 4.404 4.480 0.000 0.000 0.260 145 M C 2.184 178.325 176.300 -0.266 0.000 1.068 145 M CA 1.935 57.072 55.300 -0.272 0.000 1.109 145 M CB -0.662 31.712 32.600 -0.376 0.000 1.342 145 M HN 0.380 nan 8.290 nan 0.000 0.405 146 A N -0.279 122.389 122.820 -0.254 0.000 1.940 146 A HA -0.260 4.061 4.320 0.000 0.000 0.219 146 A C 2.278 179.772 177.584 -0.150 0.000 1.176 146 A CA 2.256 54.197 52.037 -0.161 0.000 0.631 146 A CB -0.915 18.044 19.000 -0.069 0.000 0.814 146 A HN 0.646 nan 8.150 nan 0.000 0.446 147 K N -0.397 119.920 120.400 -0.139 0.000 2.103 147 K HA -0.160 4.161 4.320 0.000 0.000 0.204 147 K C 2.074 178.591 176.600 -0.139 0.000 1.052 147 K CA 1.437 57.660 56.287 -0.107 0.000 0.945 147 K CB -0.176 32.279 32.500 -0.076 0.000 0.722 147 K HN 0.622 nan 8.250 nan 0.000 0.443 148 E N 0.959 121.056 120.200 -0.172 0.000 2.051 148 E HA -0.185 4.165 4.350 0.000 0.000 0.192 148 E C 1.791 178.227 176.600 -0.272 0.000 0.991 148 E CA 1.619 57.909 56.400 -0.184 0.000 0.799 148 E CB -0.159 29.428 29.700 -0.188 0.000 0.748 148 E HN 0.584 nan 8.360 nan 0.000 0.449 149 I N -3.081 117.226 120.570 -0.439 0.000 3.735 149 I HA 0.326 4.496 4.170 0.000 0.000 0.310 149 I C 1.010 176.731 176.117 -0.659 0.000 1.270 149 I CA 0.481 61.226 61.300 -0.924 0.000 1.207 149 I CB -0.056 37.163 38.000 -1.301 0.000 1.013 149 I HN 0.156 nan 8.210 nan 0.000 0.452 150 G N 1.979 110.599 108.800 -0.300 0.000 2.295 150 G HA2 -0.213 3.748 3.960 0.000 0.000 0.287 150 G HA3 -0.213 3.748 3.960 0.000 0.000 0.287 150 G C 0.365 175.205 174.900 -0.100 0.000 1.055 150 G CA 0.174 45.187 45.100 -0.145 0.000 0.922 150 G HN 0.956 nan 8.290 nan 0.000 0.503 151 A N -1.079 121.675 122.820 -0.111 0.000 2.366 151 A HA 0.690 5.010 4.320 0.000 0.000 0.249 151 A C 1.579 179.164 177.584 0.001 0.000 1.084 151 A CA 0.432 52.448 52.037 -0.034 0.000 0.794 151 A CB 0.879 19.870 19.000 -0.014 0.000 1.034 151 A HN 0.993 nan 8.150 nan 0.000 0.491 152 V N 0.657 120.583 119.914 0.021 0.000 2.591 152 V HA 0.023 4.143 4.120 0.000 0.000 0.249 152 V C 0.729 176.838 176.094 0.026 0.000 1.053 152 V CA 1.598 63.911 62.300 0.021 0.000 1.068 152 V CB -0.645 31.189 31.823 0.019 0.000 0.689 152 V HN 0.738 nan 8.190 nan 0.000 0.462 153 K N -1.151 119.271 120.400 0.036 0.000 2.551 153 K HA 0.365 4.685 4.320 0.000 0.000 0.269 153 K C -1.857 174.807 176.600 0.106 0.000 0.949 153 K CA -0.606 55.711 56.287 0.051 0.000 0.849 153 K CB 2.429 34.933 32.500 0.006 0.000 1.411 153 K HN -0.021 nan 8.250 nan 0.000 0.432 154 Y N 2.582 122.873 120.300 -0.014 0.000 2.376 154 Y HA 0.466 5.016 4.550 0.000 0.000 0.326 154 Y C -1.631 174.264 175.900 -0.010 0.000 0.970 154 Y CA -1.028 57.057 58.100 -0.025 0.000 1.248 154 Y CB 0.501 38.918 38.460 -0.073 0.000 1.117 154 Y HN 0.432 nan 8.280 nan 0.000 0.476 155 L N 4.664 125.575 121.223 -0.520 0.000 2.303 155 L HA 0.618 4.958 4.340 0.000 0.000 0.266 155 L C -0.571 175.935 176.870 -0.605 0.000 1.011 155 L CA -1.003 53.533 54.840 -0.508 0.000 0.818 155 L CB 2.034 43.932 42.059 -0.269 0.000 1.326 155 L HN 0.568 nan 8.230 nan 0.000 0.435 156 E N 0.076 120.041 120.200 -0.392 0.000 2.293 156 E HA 0.705 5.055 4.350 0.000 0.000 0.270 156 E C -1.316 175.175 176.600 -0.182 0.000 0.879 156 E CA -0.708 55.523 56.400 -0.281 0.000 0.756 156 E CB 2.419 32.012 29.700 -0.179 0.000 1.208 156 E HN 0.744 nan 8.360 nan 0.000 0.428 157 C N -0.514 118.691 119.300 -0.159 0.000 3.316 157 C HA 0.876 5.336 4.460 0.000 0.000 0.360 157 C C -0.758 174.181 174.990 -0.084 0.000 1.560 157 C CA -0.902 58.051 59.018 -0.107 0.000 1.229 157 C CB 1.389 29.067 27.740 -0.104 0.000 1.823 157 C HN 0.620 nan 8.230 nan 0.000 0.440 158 S N -0.590 115.079 115.700 -0.052 0.000 2.750 158 S HA 0.615 5.085 4.470 0.000 0.000 0.276 158 S C 0.452 175.048 174.600 -0.007 0.000 1.165 158 S CA 0.359 58.532 58.200 -0.046 0.000 1.047 158 S CB 1.194 64.354 63.200 -0.067 0.000 1.056 158 S HN 2.042 nan 8.310 nan 0.000 0.481 159 A N 5.213 128.057 122.820 0.040 0.000 2.067 159 A HA 0.064 4.385 4.320 0.000 0.000 0.219 159 A C 1.888 179.580 177.584 0.180 0.000 1.158 159 A CA 0.897 53.022 52.037 0.147 0.000 0.661 159 A CB -0.390 18.736 19.000 0.210 0.000 0.801 159 A HN 0.816 nan 8.150 nan 0.000 0.452 160 L N -0.616 120.541 121.223 -0.110 0.000 2.049 160 L HA -0.047 4.293 4.340 0.000 0.000 0.203 160 L C 1.983 178.676 176.870 -0.296 0.000 1.074 160 L CA 2.627 57.115 54.840 -0.588 0.000 0.749 160 L CB -1.361 40.310 42.059 -0.647 0.000 0.907 160 L HN 0.336 nan 8.230 nan 0.000 0.439 161 T N -0.153 114.303 114.554 -0.163 0.000 3.055 161 T HA -0.107 4.243 4.350 0.000 0.000 0.265 161 T C 1.209 175.889 174.700 -0.034 0.000 1.111 161 T CA 0.827 62.871 62.100 -0.093 0.000 1.118 161 T CB -0.047 68.776 68.868 -0.075 0.000 0.909 161 T HN 0.494 nan 8.240 nan 0.000 0.501 162 Q N 0.770 120.567 119.800 -0.004 0.000 2.348 162 Q HA -0.257 4.084 4.340 0.000 0.000 0.221 162 Q C 0.178 176.200 176.000 0.036 0.000 0.735 162 Q CA 0.736 56.567 55.803 0.046 0.000 1.351 162 Q CB -1.007 27.768 28.738 0.061 0.000 1.640 162 Q HN 0.721 nan 8.270 nan 0.000 0.667 163 R N -0.879 119.624 120.500 0.004 0.000 2.340 163 R HA 0.485 4.826 4.340 0.000 0.000 0.300 163 R C 1.117 177.410 176.300 -0.012 0.000 1.069 163 R CA 0.424 56.522 56.100 -0.004 0.000 0.984 163 R CB 0.939 31.226 30.300 -0.023 0.000 1.003 163 R HN 0.390 nan 8.270 nan 0.000 0.459 164 G N 1.757 110.552 108.800 -0.008 0.000 2.217 164 G HA2 -0.290 3.670 3.960 0.000 0.000 0.246 164 G HA3 -0.290 3.670 3.960 0.000 0.000 0.246 164 G C 0.439 175.323 174.900 -0.027 0.000 0.990 164 G CA 0.249 45.328 45.100 -0.035 0.000 0.627 164 G HN 0.471 nan 8.290 nan 0.000 0.522 165 L N 1.054 122.299 121.223 0.037 0.000 1.961 165 L HA 0.074 4.414 4.340 0.000 0.000 0.210 165 L C 2.894 179.846 176.870 0.137 0.000 1.072 165 L CA 2.610 57.512 54.840 0.103 0.000 0.749 165 L CB -0.715 41.484 42.059 0.235 0.000 0.889 165 L HN 0.168 nan 8.230 nan 0.000 0.432 166 K N -0.613 119.915 120.400 0.213 0.000 2.089 166 K HA -0.177 4.143 4.320 0.000 0.000 0.210 166 K C 2.027 178.691 176.600 0.107 0.000 1.048 166 K CA 1.962 58.394 56.287 0.242 0.000 0.926 166 K CB -1.132 31.489 32.500 0.203 0.000 0.714 166 K HN 0.414 nan 8.250 nan 0.000 0.448 167 T N 1.720 116.294 114.554 0.033 0.000 2.652 167 T HA -0.131 4.219 4.350 0.000 0.000 0.267 167 T C 2.154 176.797 174.700 -0.096 0.000 1.039 167 T CA 1.634 63.720 62.100 -0.022 0.000 1.153 167 T CB -0.453 68.390 68.868 -0.043 0.000 0.863 167 T HN -0.069 nan 8.240 nan 0.000 0.428 168 V N 0.879 120.679 119.914 -0.190 0.000 2.250 168 V HA -0.224 3.896 4.120 0.000 0.000 0.250 168 V C 2.160 177.937 176.094 -0.529 0.000 1.060 168 V CA 1.962 64.023 62.300 -0.399 0.000 1.030 168 V CB -0.791 30.686 31.823 -0.576 0.000 0.643 168 V HN 0.457 nan 8.190 nan 0.000 0.445 169 F N 0.029 119.818 119.950 -0.268 0.000 2.367 169 F HA -0.048 4.480 4.527 0.000 0.000 0.298 169 F C 2.088 177.824 175.800 -0.106 0.000 1.094 169 F CA 1.334 59.182 58.000 -0.252 0.000 1.409 169 F CB -0.521 38.181 39.000 -0.497 0.000 1.064 169 F HN 0.210 nan 8.300 nan 0.000 0.528 170 D N -0.000 120.433 120.400 0.056 0.000 2.097 170 D HA -0.127 4.513 4.640 0.000 0.000 0.197 170 D C 2.137 178.440 176.300 0.005 0.000 0.984 170 D CA 1.054 55.087 54.000 0.055 0.000 0.826 170 D CB -0.229 40.605 40.800 0.056 0.000 0.973 170 D HN 0.076 nan 8.370 nan 0.000 0.460 171 E N 0.506 120.683 120.200 -0.038 0.000 2.153 171 E HA -0.131 4.219 4.350 0.000 0.000 0.194 171 E C 2.026 178.595 176.600 -0.052 0.000 0.988 171 E CA 0.773 57.146 56.400 -0.046 0.000 0.811 171 E CB -0.248 29.411 29.700 -0.069 0.000 0.746 171 E HN 0.261 nan 8.360 nan 0.000 0.466 172 A N 1.365 124.136 122.820 -0.083 0.000 1.858 172 A HA -0.147 4.173 4.320 0.000 0.000 0.216 172 A C 2.337 179.905 177.584 -0.026 0.000 1.190 172 A CA 1.154 53.145 52.037 -0.077 0.000 0.617 172 A CB -0.683 18.247 19.000 -0.116 0.000 0.827 172 A HN 0.171 nan 8.150 nan 0.000 0.443 173 I N -0.775 119.799 120.570 0.007 0.000 2.264 173 I HA -0.289 3.881 4.170 0.000 0.000 0.248 173 I C 2.777 178.899 176.117 0.008 0.000 1.111 173 I CA 1.424 62.736 61.300 0.020 0.000 1.382 173 I CB -0.383 37.647 38.000 0.049 0.000 1.060 173 I HN 0.321 nan 8.210 nan 0.000 0.418 174 R N 0.835 121.338 120.500 0.005 0.000 2.081 174 R HA -0.109 4.231 4.340 0.000 0.000 0.235 174 R C 2.426 178.725 176.300 -0.000 0.000 1.131 174 R CA 1.387 57.489 56.100 0.004 0.000 0.960 174 R CB -0.502 29.799 30.300 0.003 0.000 0.856 174 R HN 0.340 nan 8.270 nan 0.000 0.436 175 A N 0.632 123.448 122.820 -0.007 0.000 2.076 175 A HA -0.106 4.214 4.320 0.000 0.000 0.220 175 A C 2.159 179.740 177.584 -0.005 0.000 1.160 175 A CA 1.348 53.382 52.037 -0.005 0.000 0.653 175 A CB -0.172 18.823 19.000 -0.009 0.000 0.801 175 A HN 0.133 nan 8.150 nan 0.000 0.455 176 V N -0.466 119.443 119.914 -0.009 0.000 2.581 176 V HA 0.085 4.205 4.120 0.000 0.000 0.240 176 V C 1.499 177.589 176.094 -0.006 0.000 1.054 176 V CA 0.227 62.520 62.300 -0.012 0.000 1.076 176 V CB -0.720 31.089 31.823 -0.023 0.000 0.748 176 V HN 0.452 nan 8.190 nan 0.000 0.474 177 L N 0.000 121.222 121.223 -0.002 0.000 2.949 177 L HA 0.000 4.340 4.340 0.000 0.000 0.249 177 L CA 0.000 54.841 54.840 0.002 0.000 0.813 177 L CB 0.000 42.062 42.059 0.006 0.000 0.961 177 L HN 0.000 nan 8.230 nan 0.000 0.502