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 3puf_1_N DATA FIRST_RESID 13 DATA SEQUENCE MRQHVFLVSE YLKXXXXXXX XXLMFVKLVN PCSGEGAIYL FNMCLQQLFE DATA SEQUENCE VKVFKEKHHS WFINQSVQSG GLLHFATPVD PLFLLLHYLI KADKEGKFQP DATA SEQUENCE LDQVVVDNVF PNCILLLKLP GLEKLLHHVT EEKXXXXXDN KKYYKYSKEK DATA SEQUENCE TLKWLEKKVN QTVAALKTNN VNVSSXXXXX XXXXXXXXXX XXXEDYIRYA DATA SEQUENCE HGLISDYIPK ELSDDLSK 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 13 M HA 0.000 nan 4.480 nan 0.000 0.227 13 M C 0.000 176.297 176.300 -0.005 0.000 1.140 13 M CA 0.000 55.304 55.300 0.007 0.000 0.988 13 M CB 0.000 32.606 32.600 0.011 0.000 1.302 14 R N 1.660 122.150 120.500 -0.017 0.000 2.438 14 R HA 0.591 4.931 4.340 0.000 0.000 0.287 14 R C -0.054 176.176 176.300 -0.117 0.000 1.077 14 R CA 0.360 56.412 56.100 -0.080 0.000 1.034 14 R CB 1.015 31.251 30.300 -0.107 0.000 0.993 14 R HN 0.806 nan 8.270 nan 0.000 0.459 15 Q N 2.503 122.203 119.800 -0.168 0.000 2.274 15 Q HA 0.312 4.652 4.340 0.000 0.000 0.260 15 Q C -1.345 174.468 176.000 -0.312 0.000 0.974 15 Q CA -0.578 55.140 55.803 -0.142 0.000 0.876 15 Q CB 1.197 29.889 28.738 -0.077 0.000 1.297 15 Q HN 0.862 nan 8.270 nan 0.000 0.446 16 H N -0.672 118.349 119.070 -0.082 0.000 2.492 16 H HA 0.644 5.200 4.556 0.000 0.000 0.345 16 H C -0.707 174.512 175.328 -0.181 0.000 1.136 16 H CA -0.733 55.228 56.048 -0.145 0.000 1.202 16 H CB 2.214 31.903 29.762 -0.122 0.000 1.524 16 H HN 0.504 nan 8.280 nan 0.000 0.506 17 V N 4.298 124.080 119.914 -0.219 0.000 2.333 17 V HA 0.234 4.354 4.120 0.000 0.000 0.274 17 V C -0.613 175.306 176.094 -0.291 0.000 1.028 17 V CA -0.437 61.651 62.300 -0.353 0.000 0.851 17 V CB -0.252 31.066 31.823 -0.842 0.000 1.000 17 V HN 0.546 nan 8.190 nan 0.000 0.456 18 F N 4.622 124.439 119.950 -0.222 0.000 2.469 18 F HA 0.646 5.173 4.527 0.000 0.000 0.332 18 F C -0.015 175.668 175.800 -0.196 0.000 1.103 18 F CA -0.635 57.267 58.000 -0.163 0.000 0.979 18 F CB 1.970 40.896 39.000 -0.122 0.000 1.137 18 F HN 0.241 nan 8.300 nan 0.000 0.463 19 L N 5.943 127.111 121.223 -0.092 0.000 2.384 19 L HA 0.631 4.972 4.340 0.000 0.000 0.261 19 L C -0.113 176.750 176.870 -0.011 0.000 1.024 19 L CA -0.520 54.240 54.840 -0.134 0.000 0.899 19 L CB 0.910 42.751 42.059 -0.363 0.000 1.243 19 L HN 0.543 nan 8.230 nan 0.000 0.449 20 V N 1.224 121.134 119.914 -0.007 0.000 3.096 20 V HA 0.647 4.767 4.120 0.000 0.000 0.319 20 V C 0.629 176.658 176.094 -0.108 0.000 1.082 20 V CA -0.541 61.708 62.300 -0.085 0.000 1.022 20 V CB 2.032 33.742 31.823 -0.188 0.000 1.103 20 V HN 0.530 nan 8.190 nan 0.000 0.455 21 S N -0.103 115.495 115.700 -0.169 0.000 2.596 21 S HA 0.306 4.776 4.470 0.000 0.000 0.260 21 S C 0.242 174.688 174.600 -0.257 0.000 1.336 21 S CA 0.165 58.275 58.200 -0.150 0.000 0.993 21 S CB 0.785 63.938 63.200 -0.078 0.000 0.923 21 S HN 1.020 nan 8.310 nan 0.000 0.567 22 E N 0.827 120.848 120.200 -0.297 0.000 2.392 22 E HA 0.155 4.505 4.350 0.000 0.000 0.256 22 E C 0.187 176.418 176.600 -0.615 0.000 1.145 22 E CA 0.675 56.905 56.400 -0.284 0.000 0.929 22 E CB -0.052 29.588 29.700 -0.099 0.000 0.998 22 E HN 0.774 nan 8.360 nan 0.000 0.442 23 Y N 0.144 120.447 120.300 0.005 0.000 4.753 23 Y HA -0.273 4.277 4.550 0.000 0.000 0.232 23 Y C 0.195 176.089 175.900 -0.010 0.000 1.029 23 Y CA 0.489 58.590 58.100 0.001 0.000 1.996 23 Y CB -1.804 36.663 38.460 0.011 0.000 1.602 23 Y HN 0.397 nan 8.280 nan 0.000 0.621 24 L N 0.670 121.855 121.223 -0.062 0.000 2.291 24 L HA 0.053 4.393 4.340 0.000 0.000 0.214 24 L C 2.013 178.866 176.870 -0.029 0.000 1.120 24 L CA 1.861 56.666 54.840 -0.058 0.000 0.799 24 L CB -1.442 40.504 42.059 -0.187 0.000 0.925 24 L HN 0.589 nan 8.230 nan 0.000 0.446 36 M N 0.461 120.011 119.600 -0.083 0.000 2.603 36 M HA 0.625 5.105 4.480 0.000 0.000 0.275 36 M C -2.075 174.169 176.300 -0.093 0.000 1.226 36 M CA -0.590 54.700 55.300 -0.018 0.000 0.870 36 M CB 2.521 35.189 32.600 0.114 0.000 1.716 36 M HN 0.237 nan 8.290 nan 0.000 0.482 37 F N 1.960 121.963 119.950 0.089 0.000 2.415 37 F HA 0.694 5.221 4.527 0.000 0.000 0.348 37 F C -0.008 175.872 175.800 0.134 0.000 1.119 37 F CA -0.453 57.615 58.000 0.114 0.000 1.069 37 F CB 2.039 41.071 39.000 0.055 0.000 1.124 37 F HN 0.480 nan 8.300 nan 0.000 0.472 38 V N 0.815 120.939 119.914 0.349 0.000 2.709 38 V HA 0.569 4.689 4.120 0.000 0.000 0.308 38 V C -0.765 175.524 176.094 0.325 0.000 1.062 38 V CA -1.348 61.105 62.300 0.257 0.000 0.901 38 V CB 1.661 33.557 31.823 0.122 0.000 1.003 38 V HN 0.666 nan 8.190 nan 0.000 0.425 39 K N 3.208 123.786 120.400 0.296 0.000 2.258 39 K HA 0.775 5.095 4.320 0.000 0.000 0.284 39 K C -1.169 175.683 176.600 0.421 0.000 1.051 39 K CA -0.300 56.216 56.287 0.383 0.000 0.923 39 K CB 0.910 33.623 32.500 0.355 0.000 1.046 39 K HN 0.789 nan 8.250 nan 0.000 0.474 40 L N 2.701 124.089 121.223 0.276 0.000 2.303 40 L HA 0.446 4.786 4.340 0.000 0.000 0.256 40 L C -0.748 175.806 176.870 -0.528 0.000 1.034 40 L CA -1.412 53.341 54.840 -0.145 0.000 0.832 40 L CB 2.007 43.828 42.059 -0.397 0.000 1.403 40 L HN 0.248 nan 8.230 nan 0.000 0.419 41 V N 1.505 120.913 119.914 -0.843 0.000 2.572 41 V HA 0.032 4.152 4.120 0.000 0.000 0.291 41 V C 0.329 176.176 176.094 -0.411 0.000 1.039 41 V CA -0.235 61.566 62.300 -0.831 0.000 1.055 41 V CB 0.785 32.071 31.823 -0.894 0.000 0.969 41 V HN 0.634 nan 8.190 nan 0.000 0.482 42 N N 7.581 126.113 118.700 -0.280 0.000 2.470 42 N HA 0.155 4.895 4.740 0.000 0.000 0.268 42 N C -1.381 173.995 175.510 -0.224 0.000 1.136 42 N CA -1.473 51.504 53.050 -0.122 0.000 0.961 42 N CB 1.977 40.406 38.487 -0.097 0.000 1.067 42 N HN 0.358 nan 8.380 nan 0.000 0.468 43 P HA -0.083 nan 4.420 nan 0.000 0.222 43 P C 1.433 178.704 177.300 -0.049 0.000 1.147 43 P CA 0.631 63.683 63.100 -0.079 0.000 0.790 43 P CB 0.302 32.071 31.700 0.115 0.000 0.780 44 C N -0.406 118.839 119.300 -0.092 0.000 2.602 44 C HA 0.222 4.682 4.460 0.000 0.000 0.282 44 C C 3.321 178.264 174.990 -0.077 0.000 1.313 44 C CA 1.795 60.760 59.018 -0.089 0.000 1.699 44 C CB -1.295 26.355 27.740 -0.151 0.000 2.124 44 C HN 0.265 nan 8.230 nan 0.000 0.509 45 S N -1.610 114.031 115.700 -0.099 0.000 2.439 45 S HA 0.388 4.859 4.470 0.000 0.000 0.224 45 S C 1.694 176.251 174.600 -0.071 0.000 1.029 45 S CA 1.723 59.878 58.200 -0.074 0.000 0.946 45 S CB -0.382 62.775 63.200 -0.072 0.000 0.797 45 S HN 1.628 nan 8.310 nan 0.000 0.504 46 G N 0.625 109.344 108.800 -0.135 0.000 2.232 46 G HA2 -0.158 3.802 3.960 0.000 0.000 0.226 46 G HA3 -0.158 3.802 3.960 0.000 0.000 0.226 46 G C 0.083 174.896 174.900 -0.144 0.000 0.996 46 G CA 0.436 45.433 45.100 -0.172 0.000 0.626 46 G HN 0.826 nan 8.290 nan 0.000 0.509 47 E N 1.032 121.188 120.200 -0.073 0.000 2.369 47 E HA 0.558 4.908 4.350 0.000 0.000 0.255 47 E C 0.955 177.548 176.600 -0.012 0.000 1.172 47 E CA -0.184 56.227 56.400 0.018 0.000 0.932 47 E CB -0.198 29.523 29.700 0.035 0.000 1.040 47 E HN 0.862 nan 8.360 nan 0.000 0.454 48 G N -0.821 108.091 108.800 0.186 0.000 2.442 48 G HA2 0.466 4.426 3.960 0.000 0.000 0.249 48 G HA3 0.466 4.426 3.960 0.000 0.000 0.249 48 G C -0.708 174.276 174.900 0.141 0.000 1.263 48 G CA -0.039 45.208 45.100 0.245 0.000 0.846 48 G HN 0.641 nan 8.290 nan 0.000 0.555 49 A N 2.174 125.092 122.820 0.164 0.000 2.515 49 A HA 0.645 4.965 4.320 0.000 0.000 0.298 49 A C -0.457 177.246 177.584 0.198 0.000 1.059 49 A CA -0.723 51.382 52.037 0.115 0.000 0.698 49 A CB 1.322 20.336 19.000 0.024 0.000 1.289 49 A HN 0.564 nan 8.150 nan 0.000 0.404 50 I N 1.629 122.259 120.570 0.100 0.000 2.441 50 I HA 0.260 4.430 4.170 0.000 0.000 0.287 50 I C -0.734 175.446 176.117 0.105 0.000 1.049 50 I CA 0.266 61.689 61.300 0.205 0.000 1.381 50 I CB -0.326 37.795 38.000 0.202 0.000 1.409 50 I HN 0.575 nan 8.210 nan 0.000 0.523 51 Y N 5.087 125.572 120.300 0.308 0.000 2.462 51 Y HA 0.425 4.975 4.550 0.000 0.000 0.346 51 Y C -0.106 175.965 175.900 0.285 0.000 0.976 51 Y CA -0.860 57.415 58.100 0.292 0.000 1.044 51 Y CB 2.284 40.875 38.460 0.218 0.000 1.230 51 Y HN 0.322 nan 8.280 nan 0.000 0.455 52 L N 4.985 126.416 121.223 0.346 0.000 2.265 52 L HA 0.429 4.769 4.340 0.000 0.000 0.289 52 L C -1.662 175.375 176.870 0.279 0.000 1.033 52 L CA -0.441 54.388 54.840 -0.019 0.000 0.814 52 L CB 0.464 42.366 42.059 -0.262 0.000 1.203 52 L HN 0.663 nan 8.230 nan 0.000 0.423 53 F N 5.719 125.679 119.950 0.017 0.000 2.436 53 F HA 0.423 4.950 4.527 0.000 0.000 0.340 53 F C -0.025 175.804 175.800 0.048 0.000 1.113 53 F CA -0.596 57.455 58.000 0.086 0.000 1.022 53 F CB 1.258 40.291 39.000 0.055 0.000 1.128 53 F HN 0.558 nan 8.300 nan 0.000 0.466 54 N N 4.594 122.951 118.700 -0.573 0.000 2.430 54 N HA 0.476 5.216 4.740 0.000 0.000 0.292 54 N C 0.403 175.426 175.510 -0.812 0.000 1.051 54 N CA 0.232 53.007 53.050 -0.459 0.000 0.917 54 N CB 1.822 40.219 38.487 -0.150 0.000 1.164 54 N HN 0.785 nan 8.380 nan 0.000 0.484 55 M N 1.393 120.766 119.600 -0.378 0.000 2.447 55 M HA 0.152 4.632 4.480 0.000 0.000 0.266 55 M C 2.544 178.764 176.300 -0.133 0.000 1.120 55 M CA 1.519 56.690 55.300 -0.215 0.000 1.166 55 M CB -1.858 30.729 32.600 -0.023 0.000 1.349 55 M HN 0.846 nan 8.290 nan 0.000 0.463 56 C N 0.702 119.941 119.300 -0.100 0.000 2.548 56 C HA 0.389 4.849 4.460 0.000 0.000 0.284 56 C C 2.804 177.761 174.990 -0.055 0.000 1.252 56 C CA 3.001 61.986 59.018 -0.054 0.000 1.725 56 C CB -1.280 26.441 27.740 -0.030 0.000 2.098 56 C HN 1.056 nan 8.230 nan 0.000 0.471 57 L N -0.951 120.240 121.223 -0.053 0.000 2.552 57 L HA 0.157 4.497 4.340 0.000 0.000 0.227 57 L C 1.606 178.431 176.870 -0.075 0.000 1.146 57 L CA 1.889 56.708 54.840 -0.035 0.000 0.858 57 L CB -1.592 40.482 42.059 0.025 0.000 0.969 57 L HN 0.686 nan 8.230 nan 0.000 0.451 58 Q N -0.669 119.033 119.800 -0.164 0.000 2.468 58 Q HA -0.249 4.091 4.340 0.000 0.000 0.289 58 Q C 0.184 176.072 176.000 -0.186 0.000 1.299 58 Q CA 1.144 56.817 55.803 -0.217 0.000 0.838 58 Q CB -1.334 27.378 28.738 -0.042 0.000 1.195 58 Q HN 0.955 nan 8.270 nan 0.000 0.456 59 Q N 0.577 120.232 119.800 -0.242 0.000 2.230 59 Q HA 0.625 4.965 4.340 0.000 0.000 0.253 59 Q C -1.247 174.618 176.000 -0.225 0.000 0.919 59 Q CA -0.533 55.130 55.803 -0.232 0.000 0.908 59 Q CB 1.197 29.776 28.738 -0.264 0.000 1.245 59 Q HN 0.320 nan 8.270 nan 0.000 0.437 60 L N 4.192 125.300 121.223 -0.191 0.000 2.307 60 L HA 0.615 4.955 4.340 0.000 0.000 0.284 60 L C -1.629 175.150 176.870 -0.152 0.000 1.023 60 L CA 0.007 54.875 54.840 0.047 0.000 0.810 60 L CB 0.766 42.922 42.059 0.161 0.000 1.231 60 L HN 0.664 nan 8.230 nan 0.000 0.423 61 F N 2.564 122.663 119.950 0.249 0.000 2.532 61 F HA 0.456 4.983 4.527 0.000 0.000 0.321 61 F C 0.092 176.033 175.800 0.235 0.000 1.089 61 F CA -0.653 57.468 58.000 0.201 0.000 0.926 61 F CB 1.736 40.805 39.000 0.115 0.000 1.168 61 F HN 0.419 nan 8.300 nan 0.000 0.459 62 E N 2.411 122.795 120.200 0.308 0.000 2.174 62 E HA 0.473 4.823 4.350 0.000 0.000 0.282 62 E C -1.501 175.164 176.600 0.108 0.000 0.992 62 E CA -0.529 55.886 56.400 0.025 0.000 0.803 62 E CB 1.394 31.139 29.700 0.075 0.000 1.090 62 E HN 0.447 nan 8.360 nan 0.000 0.396 63 V N 5.608 125.547 119.914 0.042 0.000 2.432 63 V HA 0.284 4.404 4.120 0.000 0.000 0.275 63 V C 0.032 176.174 176.094 0.081 0.000 1.043 63 V CA -0.286 62.121 62.300 0.178 0.000 0.925 63 V CB 1.073 33.101 31.823 0.341 0.000 0.985 63 V HN 0.620 nan 8.190 nan 0.000 0.466 64 K N 3.599 124.073 120.400 0.123 0.000 2.397 64 K HA 0.648 4.968 4.320 0.000 0.000 0.253 64 K C -0.973 175.682 176.600 0.091 0.000 0.932 64 K CA -0.702 55.627 56.287 0.071 0.000 0.795 64 K CB 2.575 35.110 32.500 0.058 0.000 1.159 64 K HN 0.588 nan 8.250 nan 0.000 0.424 65 V N 0.340 120.231 119.914 -0.038 0.000 2.427 65 V HA 0.508 4.628 4.120 0.000 0.000 0.286 65 V C -0.498 175.623 176.094 0.045 0.000 1.034 65 V CA -0.903 61.322 62.300 -0.126 0.000 0.893 65 V CB 0.853 32.439 31.823 -0.396 0.000 0.982 65 V HN 0.661 nan 8.190 nan 0.000 0.452 66 F N 5.014 124.980 119.950 0.028 0.000 2.404 66 F HA 0.650 5.178 4.527 0.000 0.000 0.358 66 F C 0.016 175.796 175.800 -0.033 0.000 1.120 66 F CA -0.286 57.742 58.000 0.047 0.000 1.144 66 F CB 0.622 39.741 39.000 0.198 0.000 1.133 66 F HN 0.648 nan 8.300 nan 0.000 0.495 67 K N 6.103 126.085 120.400 -0.697 0.000 2.397 67 K HA 0.362 4.682 4.320 0.000 0.000 0.253 67 K C -1.618 174.541 176.600 -0.735 0.000 0.932 67 K CA -0.434 55.484 56.287 -0.614 0.000 0.795 67 K CB 1.832 34.151 32.500 -0.301 0.000 1.159 67 K HN 0.929 nan 8.250 nan 0.000 0.424 68 E N 1.911 121.745 120.200 -0.611 0.000 2.321 68 E HA 0.115 4.465 4.350 0.000 0.000 0.281 68 E C -1.505 175.040 176.600 -0.091 0.000 0.910 68 E CA -0.547 55.666 56.400 -0.313 0.000 0.770 68 E CB 1.651 31.196 29.700 -0.258 0.000 1.225 68 E HN 0.213 nan 8.360 nan 0.000 0.417 69 K N 2.765 123.064 120.400 -0.169 0.000 2.436 69 K HA 0.068 4.388 4.320 0.000 0.000 0.275 69 K C -0.798 175.558 176.600 -0.406 0.000 0.999 69 K CA 0.450 56.508 56.287 -0.381 0.000 0.980 69 K CB 0.009 32.188 32.500 -0.535 0.000 0.919 69 K HN 0.737 nan 8.250 nan 0.000 0.484 70 H N 1.631 120.625 119.070 -0.127 0.000 2.969 70 H HA -0.129 4.427 4.556 0.000 0.000 0.347 70 H C -0.340 174.697 175.328 -0.486 0.000 1.235 70 H CA 0.925 56.830 56.048 -0.239 0.000 1.179 70 H CB -2.038 27.590 29.762 -0.224 0.000 1.578 70 H HN 0.684 nan 8.280 nan 0.000 0.431 71 H N -0.528 118.481 119.070 -0.102 0.000 3.037 71 H HA 0.667 5.223 4.556 0.000 0.000 0.355 71 H C -0.351 174.839 175.328 -0.231 0.000 1.263 71 H CA -0.388 55.544 56.048 -0.193 0.000 1.129 71 H CB 2.689 32.311 29.762 -0.232 0.000 1.861 71 H HN 0.308 nan 8.280 nan 0.000 0.546 72 S N 0.327 115.906 115.700 -0.202 0.000 2.567 72 S HA 0.317 4.787 4.470 0.000 0.000 0.270 72 S C -1.671 172.713 174.600 -0.359 0.000 1.152 72 S CA -0.823 57.237 58.200 -0.233 0.000 0.835 72 S CB 1.562 64.639 63.200 -0.205 0.000 1.115 72 S HN 0.448 nan 8.310 nan 0.000 0.459 73 W N 1.284 122.522 121.300 -0.103 0.000 2.627 73 W HA 0.680 5.340 4.660 0.000 0.000 0.339 73 W C -1.045 175.460 176.519 -0.023 0.000 1.058 73 W CA -0.538 56.770 57.345 -0.062 0.000 1.223 73 W CB 0.908 30.371 29.460 0.005 0.000 1.389 73 W HN 0.421 nan 8.180 nan 0.000 0.541 74 F N 3.736 123.881 119.950 0.326 0.000 2.359 74 F HA 0.422 4.949 4.527 0.000 0.000 0.370 74 F C -0.128 175.768 175.800 0.160 0.000 1.077 74 F CA -1.677 56.433 58.000 0.183 0.000 1.136 74 F CB 0.248 39.325 39.000 0.128 0.000 1.387 74 F HN 0.023 nan 8.300 nan 0.000 0.468 75 I N 5.146 125.889 120.570 0.289 0.000 2.282 75 I HA 0.149 4.319 4.170 0.000 0.000 0.290 75 I C 0.669 176.841 176.117 0.092 0.000 1.090 75 I CA -0.060 61.318 61.300 0.130 0.000 1.231 75 I CB -0.100 37.922 38.000 0.036 0.000 1.434 75 I HN 0.555 nan 8.210 nan 0.000 0.487 76 N N 4.311 123.054 118.700 0.072 0.000 1.758 76 N HA -0.284 4.457 4.740 0.000 0.000 0.152 76 N C 0.430 175.942 175.510 0.005 0.000 0.558 76 N CA 1.503 54.571 53.050 0.029 0.000 1.229 76 N CB -0.468 38.027 38.487 0.013 0.000 1.337 76 N HN 0.586 nan 8.380 nan 0.000 0.432 77 Q N 1.500 121.299 119.800 -0.001 0.000 2.341 77 Q HA 0.482 4.822 4.340 0.000 0.000 0.325 77 Q C -0.650 175.356 176.000 0.009 0.000 0.920 77 Q CA 0.165 55.954 55.803 -0.023 0.000 1.065 77 Q CB 0.697 29.419 28.738 -0.027 0.000 1.218 77 Q HN 0.308 nan 8.270 nan 0.000 0.434 78 S N -0.150 115.585 115.700 0.058 0.000 2.651 78 S HA 0.709 5.179 4.470 0.000 0.000 0.279 78 S C -0.568 174.158 174.600 0.211 0.000 1.148 78 S CA -0.783 57.477 58.200 0.100 0.000 0.837 78 S CB 2.361 65.603 63.200 0.070 0.000 1.138 78 S HN 0.179 nan 8.310 nan 0.000 0.478 79 V N 0.251 120.282 119.914 0.194 0.000 2.680 79 V HA 0.877 4.997 4.120 0.000 0.000 0.309 79 V C -1.317 174.868 176.094 0.151 0.000 1.052 79 V CA -0.684 61.756 62.300 0.232 0.000 0.908 79 V CB 1.671 33.632 31.823 0.229 0.000 1.001 79 V HN 0.696 nan 8.190 nan 0.000 0.431 80 Q N 2.349 122.249 119.800 0.167 0.000 2.397 80 Q HA 0.409 4.749 4.340 0.000 0.000 0.260 80 Q C 0.905 176.976 176.000 0.118 0.000 1.002 80 Q CA 0.343 56.236 55.803 0.150 0.000 0.716 80 Q CB 1.760 30.627 28.738 0.216 0.000 1.258 80 Q HN 1.171 nan 8.270 nan 0.000 0.477 81 S N 0.822 116.558 115.700 0.060 0.000 2.423 81 S HA -0.192 4.278 4.470 0.000 0.000 0.238 81 S C 1.495 176.104 174.600 0.015 0.000 1.028 81 S CA 1.385 59.600 58.200 0.025 0.000 1.000 81 S CB -0.272 62.937 63.200 0.016 0.000 0.797 81 S HN 0.658 nan 8.310 nan 0.000 0.487 82 G N 1.494 110.322 108.800 0.047 0.000 2.556 82 G HA2 0.334 4.294 3.960 0.000 0.000 0.215 82 G HA3 0.334 4.294 3.960 0.000 0.000 0.215 82 G C 1.141 176.048 174.900 0.011 0.000 1.258 82 G CA 0.474 45.597 45.100 0.037 0.000 0.811 82 G HN 1.680 nan 8.290 nan 0.000 0.557 83 G N -1.245 107.591 108.800 0.059 0.000 2.141 83 G HA2 -0.167 3.794 3.960 0.000 0.000 0.195 83 G HA3 -0.167 3.794 3.960 0.000 0.000 0.195 83 G C 0.099 175.039 174.900 0.067 0.000 1.012 83 G CA 0.016 44.988 45.100 -0.214 0.000 0.696 83 G HN 0.527 nan 8.290 nan 0.000 0.508 84 L N 0.233 121.663 121.223 0.345 0.000 2.319 84 L HA 0.670 5.011 4.340 0.000 0.000 0.280 84 L C 0.319 177.479 176.870 0.484 0.000 1.099 84 L CA -0.858 54.153 54.840 0.286 0.000 0.828 84 L CB 1.309 43.472 42.059 0.174 0.000 1.150 84 L HN 0.175 nan 8.230 nan 0.000 0.442 85 L N 4.341 125.796 121.223 0.386 0.000 2.319 85 L HA 0.397 4.737 4.340 0.000 0.000 0.281 85 L C -0.401 176.443 176.870 -0.043 0.000 1.005 85 L CA 0.005 54.985 54.840 0.234 0.000 0.828 85 L CB 0.742 42.991 42.059 0.317 0.000 1.227 85 L HN 0.443 nan 8.230 nan 0.000 0.415 86 H N 5.178 123.967 119.070 -0.468 0.000 2.502 86 H HA 0.334 4.891 4.556 0.000 0.000 0.327 86 H C -1.231 173.756 175.328 -0.570 0.000 1.099 86 H CA -0.251 55.449 56.048 -0.579 0.000 1.323 86 H CB 1.151 30.075 29.762 -1.397 0.000 1.450 86 H HN 0.442 nan 8.280 nan 0.000 0.502 87 F N 0.928 120.876 119.950 -0.004 0.000 2.430 87 F HA 0.298 4.826 4.527 0.000 0.000 0.362 87 F C 0.267 176.151 175.800 0.140 0.000 1.103 87 F CA -0.758 57.284 58.000 0.069 0.000 1.045 87 F CB 1.336 40.366 39.000 0.050 0.000 1.276 87 F HN 0.569 nan 8.300 nan 0.000 0.444 88 A N 2.701 125.700 122.820 0.298 0.000 3.015 88 A HA 0.435 4.755 4.320 0.000 0.000 0.293 88 A C 0.424 178.184 177.584 0.294 0.000 1.572 88 A CA -0.449 51.739 52.037 0.252 0.000 1.274 88 A CB -0.955 18.087 19.000 0.070 0.000 1.156 88 A HN 0.641 nan 8.150 nan 0.000 0.562 89 T N 0.002 114.780 114.554 0.373 0.000 2.889 89 T HA 0.564 4.914 4.350 0.000 0.000 0.291 89 T C -2.863 172.097 174.700 0.433 0.000 0.995 89 T CA -2.108 60.211 62.100 0.364 0.000 1.092 89 T CB 1.008 70.017 68.868 0.235 0.000 0.954 89 T HN 0.252 nan 8.240 nan 0.000 0.506 90 P HA 0.348 nan 4.420 nan 0.000 0.271 90 P C -0.780 176.520 177.300 -0.000 0.000 1.216 90 P CA -0.542 62.521 63.100 -0.063 0.000 0.771 90 P CB 0.775 32.408 31.700 -0.111 0.000 0.864 91 V N 2.947 122.848 119.914 -0.021 0.000 2.555 91 V HA 0.289 4.409 4.120 0.000 0.000 0.302 91 V C -0.534 175.601 176.094 0.069 0.000 1.038 91 V CA -0.843 61.508 62.300 0.085 0.000 0.887 91 V CB 1.712 33.678 31.823 0.238 0.000 0.991 91 V HN 0.427 nan 8.190 nan 0.000 0.434 92 D N 7.371 127.838 120.400 0.113 0.000 2.382 92 D HA 0.248 4.889 4.640 0.000 0.000 0.259 92 D C -1.703 174.647 176.300 0.083 0.000 1.224 92 D CA -1.633 52.407 54.000 0.068 0.000 0.894 92 D CB 1.929 42.742 40.800 0.022 0.000 1.127 92 D HN 0.345 nan 8.370 nan 0.000 0.487 93 P HA -0.041 nan 4.420 nan 0.000 0.226 93 P C 1.582 178.856 177.300 -0.043 0.000 1.153 93 P CA 0.674 63.776 63.100 0.004 0.000 0.777 93 P CB -0.050 31.634 31.700 -0.026 0.000 0.794 94 L N -2.200 118.927 121.223 -0.160 0.000 2.083 94 L HA -0.127 4.213 4.340 0.000 0.000 0.209 94 L C 2.393 179.169 176.870 -0.157 0.000 1.083 94 L CA 2.001 56.647 54.840 -0.323 0.000 0.752 94 L CB -2.453 39.170 42.059 -0.727 0.000 0.899 94 L HN -0.087 nan 8.230 nan 0.000 0.433 95 F N -0.545 119.485 119.950 0.133 0.000 2.134 95 F HA -0.094 4.434 4.527 0.000 0.000 0.299 95 F C 2.155 178.032 175.800 0.129 0.000 1.097 95 F CA 1.691 59.808 58.000 0.195 0.000 1.264 95 F CB -0.788 38.351 39.000 0.231 0.000 1.001 95 F HN 0.162 nan 8.300 nan 0.000 0.479 96 L N -0.771 120.615 121.223 0.271 0.000 2.056 96 L HA -0.159 4.181 4.340 0.000 0.000 0.207 96 L C 2.357 179.345 176.870 0.197 0.000 1.078 96 L CA 1.204 56.145 54.840 0.170 0.000 0.749 96 L CB -0.807 41.299 42.059 0.078 0.000 0.901 96 L HN 0.081 nan 8.230 nan 0.000 0.433 97 L N -1.445 119.849 121.223 0.118 0.000 2.093 97 L HA -0.221 4.119 4.340 0.000 0.000 0.208 97 L C 2.427 179.344 176.870 0.079 0.000 1.085 97 L CA 0.655 55.549 54.840 0.089 0.000 0.755 97 L CB -0.368 41.654 42.059 -0.060 0.000 0.904 97 L HN 0.218 nan 8.230 nan 0.000 0.435 98 L N -0.417 120.828 121.223 0.037 0.000 2.042 98 L HA -0.301 4.039 4.340 0.000 0.000 0.210 98 L C 2.595 179.437 176.870 -0.047 0.000 1.076 98 L CA 1.962 56.803 54.840 0.002 0.000 0.749 98 L CB -0.534 41.573 42.059 0.081 0.000 0.893 98 L HN 0.318 nan 8.230 nan 0.000 0.432 99 H N -1.984 117.033 119.070 -0.088 0.000 2.319 99 H HA -0.275 4.282 4.556 0.000 0.000 0.297 99 H C 1.963 177.114 175.328 -0.295 0.000 1.097 99 H CA 2.562 58.475 56.048 -0.225 0.000 1.285 99 H CB -0.368 29.205 29.762 -0.314 0.000 1.368 99 H HN 0.442 nan 8.280 nan 0.000 0.495 100 Y N -0.181 120.018 120.300 -0.168 0.000 2.242 100 Y HA -0.076 4.475 4.550 0.000 0.000 0.291 100 Y C 2.562 178.343 175.900 -0.199 0.000 1.137 100 Y CA 1.045 59.030 58.100 -0.191 0.000 1.181 100 Y CB -0.240 38.185 38.460 -0.058 0.000 0.989 100 Y HN 0.177 nan 8.280 nan 0.000 0.527 101 L N -0.788 120.403 121.223 -0.053 0.000 2.093 101 L HA -0.204 4.136 4.340 0.000 0.000 0.208 101 L C 2.100 178.820 176.870 -0.250 0.000 1.085 101 L CA 1.216 56.002 54.840 -0.089 0.000 0.755 101 L CB -0.523 41.515 42.059 -0.034 0.000 0.904 101 L HN 0.209 nan 8.230 nan 0.000 0.435 102 I N 0.374 120.636 120.570 -0.513 0.000 2.226 102 I HA -0.287 3.883 4.170 0.000 0.000 0.245 102 I C 3.092 179.012 176.117 -0.328 0.000 1.100 102 I CA 1.646 62.551 61.300 -0.657 0.000 1.374 102 I CB -0.575 37.033 38.000 -0.653 0.000 1.057 102 I HN 0.200 nan 8.210 nan 0.000 0.413 103 K N 0.843 121.057 120.400 -0.311 0.000 2.209 103 K HA 0.058 4.378 4.320 0.000 0.000 0.204 103 K C 2.058 178.598 176.600 -0.101 0.000 1.048 103 K CA 1.503 57.660 56.287 -0.216 0.000 0.940 103 K CB -1.082 31.250 32.500 -0.280 0.000 0.729 103 K HN 0.511 nan 8.250 nan 0.000 0.451 104 A N 0.655 123.431 122.820 -0.073 0.000 2.147 104 A HA 0.112 4.432 4.320 0.000 0.000 0.211 104 A C 1.945 179.523 177.584 -0.010 0.000 1.160 104 A CA 1.244 53.271 52.037 -0.018 0.000 0.781 104 A CB -0.126 18.880 19.000 0.010 0.000 0.842 104 A HN 0.601 nan 8.150 nan 0.000 0.475 105 D N 0.102 120.497 120.400 -0.009 0.000 2.264 105 D HA -0.113 4.528 4.640 0.000 0.000 0.208 105 D C 1.741 178.054 176.300 0.022 0.000 0.966 105 D CA 0.950 54.977 54.000 0.045 0.000 0.864 105 D CB 0.168 41.073 40.800 0.175 0.000 0.933 105 D HN 0.193 nan 8.370 nan 0.000 0.499 106 K N 0.017 120.416 120.400 -0.001 0.000 2.211 106 K HA -0.088 4.232 4.320 0.000 0.000 0.203 106 K C 2.218 178.821 176.600 0.004 0.000 1.050 106 K CA 1.395 57.682 56.287 -0.000 0.000 0.945 106 K CB -0.775 31.717 32.500 -0.013 0.000 0.732 106 K HN 0.441 nan 8.250 nan 0.000 0.451 107 E N 1.024 121.226 120.200 0.004 0.000 2.107 107 E HA 0.012 4.362 4.350 0.000 0.000 0.191 107 E C 1.268 177.874 176.600 0.009 0.000 0.982 107 E CA 1.103 57.509 56.400 0.009 0.000 0.809 107 E CB -0.936 28.772 29.700 0.014 0.000 0.756 107 E HN 0.430 nan 8.360 nan 0.000 0.459 108 G N 0.642 109.443 108.800 0.001 0.000 2.289 108 G HA2 -0.200 3.760 3.960 0.000 0.000 0.280 108 G HA3 -0.200 3.760 3.960 0.000 0.000 0.280 108 G C 0.098 175.001 174.900 0.006 0.000 1.089 108 G CA 0.927 46.025 45.100 -0.002 0.000 0.939 108 G HN 1.145 nan 8.290 nan 0.000 0.499 109 K N -1.503 118.892 120.400 -0.008 0.000 2.575 109 K HA 0.719 5.039 4.320 0.000 0.000 0.279 109 K C -0.781 175.827 176.600 0.014 0.000 0.969 109 K CA -1.434 54.879 56.287 0.044 0.000 0.868 109 K CB 1.018 33.553 32.500 0.059 0.000 1.457 109 K HN -0.004 nan 8.250 nan 0.000 0.426 110 F N 2.044 122.007 119.950 0.022 0.000 2.444 110 F HA 0.232 4.759 4.527 0.000 0.000 0.360 110 F C 0.391 176.272 175.800 0.135 0.000 1.106 110 F CA 0.354 58.396 58.000 0.070 0.000 1.170 110 F CB 1.221 40.238 39.000 0.029 0.000 1.113 110 F HN 0.314 nan 8.300 nan 0.000 0.521 111 Q N 5.545 125.534 119.800 0.315 0.000 2.377 111 Q HA 0.410 4.750 4.340 0.000 0.000 0.271 111 Q C -2.409 173.780 176.000 0.315 0.000 1.077 111 Q CA -2.277 53.720 55.803 0.325 0.000 0.820 111 Q CB 2.518 31.360 28.738 0.173 0.000 1.347 111 Q HN 0.268 nan 8.270 nan 0.000 0.444 112 P HA 0.066 nan 4.420 nan 0.000 0.276 112 P C 0.394 177.739 177.300 0.075 0.000 1.252 112 P CA -0.193 62.904 63.100 -0.005 0.000 0.802 112 P CB 0.989 32.577 31.700 -0.187 0.000 1.035 113 L N 0.539 121.813 121.223 0.086 0.000 2.137 113 L HA -0.275 4.065 4.340 0.000 0.000 0.213 113 L C 2.657 179.516 176.870 -0.017 0.000 1.085 113 L CA 2.628 57.490 54.840 0.037 0.000 0.760 113 L CB -1.445 40.621 42.059 0.012 0.000 0.893 113 L HN 0.466 nan 8.230 nan 0.000 0.434 114 D N -1.430 118.958 120.400 -0.019 0.000 2.264 114 D HA -0.111 4.529 4.640 0.000 0.000 0.208 114 D C 2.181 178.473 176.300 -0.014 0.000 0.966 114 D CA 1.502 55.485 54.000 -0.028 0.000 0.864 114 D CB -0.339 40.447 40.800 -0.023 0.000 0.933 114 D HN 0.543 nan 8.370 nan 0.000 0.499 115 Q N -0.523 119.286 119.800 0.015 0.000 2.226 115 Q HA 0.370 4.711 4.340 0.000 0.000 0.199 115 Q C 2.632 178.648 176.000 0.026 0.000 0.945 115 Q CA 1.204 57.027 55.803 0.033 0.000 0.861 115 Q CB -0.802 27.978 28.738 0.071 0.000 0.953 115 Q HN 0.745 nan 8.270 nan 0.000 0.490 116 V N 0.497 120.429 119.914 0.029 0.000 2.244 116 V HA -0.053 4.067 4.120 0.000 0.000 0.244 116 V C 1.290 177.377 176.094 -0.012 0.000 1.042 116 V CA 1.662 63.980 62.300 0.030 0.000 1.006 116 V CB -0.124 31.727 31.823 0.046 0.000 0.641 116 V HN 0.462 nan 8.190 nan 0.000 0.446 117 V N 2.655 122.494 119.914 -0.125 0.000 2.302 117 V HA 0.285 4.406 4.120 0.000 0.000 0.244 117 V C -0.202 175.695 176.094 -0.329 0.000 1.160 117 V CA 0.168 62.234 62.300 -0.389 0.000 1.127 117 V CB -0.203 31.379 31.823 -0.401 0.000 1.253 117 V HN 0.275 nan 8.190 nan 0.000 0.496 118 V N 3.401 123.178 119.914 -0.229 0.000 2.668 118 V HA 0.527 4.647 4.120 0.000 0.000 0.304 118 V C -0.920 175.222 176.094 0.079 0.000 1.071 118 V CA -0.588 61.669 62.300 -0.073 0.000 0.894 118 V CB 2.373 34.193 31.823 -0.006 0.000 1.008 118 V HN 0.733 nan 8.190 nan 0.000 0.425 119 D N 3.181 123.642 120.400 0.102 0.000 2.855 119 D HA 0.327 4.967 4.640 0.000 0.000 0.241 119 D C 0.274 176.668 176.300 0.157 0.000 1.277 119 D CA -0.367 53.778 54.000 0.241 0.000 0.918 119 D CB 1.905 42.962 40.800 0.428 0.000 1.462 119 D HN 0.492 nan 8.370 nan 0.000 0.559 120 N N 1.614 120.392 118.700 0.130 0.000 2.135 120 N HA -0.083 4.657 4.740 0.000 0.000 0.186 120 N C 1.890 177.422 175.510 0.037 0.000 1.027 120 N CA 0.988 54.079 53.050 0.068 0.000 0.849 120 N CB 0.354 38.872 38.487 0.053 0.000 1.002 120 N HN 0.240 nan 8.380 nan 0.000 0.425 121 V N 0.485 120.426 119.914 0.046 0.000 2.358 121 V HA -0.099 4.021 4.120 0.000 0.000 0.246 121 V C 0.513 176.424 176.094 -0.306 0.000 1.047 121 V CA 1.252 63.474 62.300 -0.131 0.000 1.035 121 V CB -0.521 31.228 31.823 -0.124 0.000 0.658 121 V HN 0.094 nan 8.190 nan 0.000 0.452 122 F N 0.954 120.938 119.950 0.057 0.000 2.310 122 F HA 0.417 4.944 4.527 0.000 0.000 0.365 122 F C -2.011 173.806 175.800 0.027 0.000 1.080 122 F CA -2.079 55.951 58.000 0.050 0.000 1.187 122 F CB 0.948 39.992 39.000 0.074 0.000 1.465 122 F HN 0.077 nan 8.300 nan 0.000 0.496 123 P HA 0.054 nan 4.420 nan 0.000 0.253 123 P C 0.067 177.375 177.300 0.014 0.000 1.281 123 P CA 0.610 63.737 63.100 0.045 0.000 0.792 123 P CB 0.038 31.746 31.700 0.012 0.000 1.193 124 N N -0.867 117.855 118.700 0.036 0.000 2.336 124 N HA -0.025 4.716 4.740 0.000 0.000 0.189 124 N C 1.314 176.756 175.510 -0.113 0.000 1.113 124 N CA 0.108 53.133 53.050 -0.041 0.000 0.858 124 N CB -0.564 37.915 38.487 -0.013 0.000 0.970 124 N HN 0.276 nan 8.380 nan 0.000 0.471 125 C N -1.241 118.005 119.300 -0.090 0.000 2.448 125 C HA 0.150 4.610 4.460 0.000 0.000 0.280 125 C C 2.715 177.562 174.990 -0.237 0.000 1.398 125 C CA 0.043 58.945 59.018 -0.193 0.000 1.774 125 C CB -1.722 25.842 27.740 -0.293 0.000 1.888 125 C HN 0.392 nan 8.230 nan 0.000 0.519 126 I N 1.275 121.736 120.570 -0.182 0.000 2.657 126 I HA 0.174 4.344 4.170 0.000 0.000 0.261 126 I C 2.965 178.983 176.117 -0.165 0.000 1.212 126 I CA 2.486 63.691 61.300 -0.157 0.000 1.453 126 I CB -1.674 36.261 38.000 -0.108 0.000 1.092 126 I HN 0.691 nan 8.210 nan 0.000 0.452 127 L N -1.058 120.027 121.223 -0.231 0.000 2.141 127 L HA 0.093 4.433 4.340 0.000 0.000 0.209 127 L C 2.630 179.376 176.870 -0.207 0.000 1.094 127 L CA 2.172 56.822 54.840 -0.316 0.000 0.763 127 L CB -1.565 40.085 42.059 -0.681 0.000 0.908 127 L HN 0.637 nan 8.230 nan 0.000 0.437 128 L N -0.918 120.192 121.223 -0.187 0.000 2.083 128 L HA -0.205 4.136 4.340 0.000 0.000 0.209 128 L C 2.681 179.494 176.870 -0.095 0.000 1.083 128 L CA 1.148 55.913 54.840 -0.124 0.000 0.752 128 L CB -0.550 41.419 42.059 -0.149 0.000 0.899 128 L HN 0.520 nan 8.230 nan 0.000 0.433 129 L N 0.298 121.456 121.223 -0.108 0.000 2.017 129 L HA -0.154 4.186 4.340 0.000 0.000 0.208 129 L C 1.966 178.810 176.870 -0.043 0.000 1.073 129 L CA 1.277 56.068 54.840 -0.082 0.000 0.745 129 L CB -0.897 41.112 42.059 -0.085 0.000 0.894 129 L HN 0.178 nan 8.230 nan 0.000 0.432 130 K N 1.247 121.632 120.400 -0.025 0.000 2.083 130 K HA 0.437 4.757 4.320 0.000 0.000 0.246 130 K C -0.688 175.947 176.600 0.058 0.000 1.160 130 K CA 0.410 56.709 56.287 0.019 0.000 1.060 130 K CB -0.901 31.621 32.500 0.036 0.000 1.417 130 K HN 0.143 nan 8.250 nan 0.000 0.329 131 L N 2.292 123.532 121.223 0.029 0.000 2.445 131 L HA 0.524 4.864 4.340 0.000 0.000 0.262 131 L C -2.393 174.484 176.870 0.012 0.000 0.974 131 L CA -1.744 53.116 54.840 0.033 0.000 0.822 131 L CB 3.014 45.084 42.059 0.018 0.000 1.339 131 L HN 0.389 nan 8.230 nan 0.000 0.409 132 P HA 0.311 nan 4.420 nan 0.000 0.281 132 P C 0.439 177.741 177.300 0.002 0.000 1.252 132 P CA 0.090 63.193 63.100 0.005 0.000 0.778 132 P CB 1.152 32.854 31.700 0.003 0.000 0.895 133 G N 0.905 109.709 108.800 0.006 0.000 2.198 133 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 133 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 133 G C 0.996 175.894 174.900 -0.004 0.000 1.042 133 G CA 0.196 45.303 45.100 0.013 0.000 0.791 133 G HN 0.651 nan 8.290 nan 0.000 0.502 134 L N -1.979 119.230 121.223 -0.024 0.000 2.046 134 L HA 0.389 4.729 4.340 0.000 0.000 0.208 134 L C 2.886 179.692 176.870 -0.106 0.000 1.077 134 L CA 3.452 58.253 54.840 -0.065 0.000 0.747 134 L CB -1.829 40.192 42.059 -0.063 0.000 0.896 134 L HN 1.319 nan 8.230 nan 0.000 0.432 135 E N 0.263 120.429 120.200 -0.057 0.000 2.072 135 E HA -0.159 4.191 4.350 0.000 0.000 0.191 135 E C 2.528 179.044 176.600 -0.139 0.000 0.985 135 E CA 2.750 59.109 56.400 -0.070 0.000 0.801 135 E CB -1.085 28.646 29.700 0.052 0.000 0.750 135 E HN 0.911 nan 8.360 nan 0.000 0.452 136 K N 0.748 121.174 120.400 0.042 0.000 2.057 136 K HA 0.068 4.388 4.320 0.000 0.000 0.207 136 K C 2.408 179.090 176.600 0.137 0.000 1.049 136 K CA 1.740 58.143 56.287 0.193 0.000 0.931 136 K CB -1.164 31.420 32.500 0.140 0.000 0.714 136 K HN 0.753 nan 8.250 nan 0.000 0.440 137 L N -1.425 119.828 121.223 0.050 0.000 2.291 137 L HA 0.195 4.535 4.340 0.000 0.000 0.214 137 L C 2.288 179.134 176.870 -0.040 0.000 1.120 137 L CA 1.104 55.998 54.840 0.089 0.000 0.799 137 L CB -0.510 41.526 42.059 -0.037 0.000 0.925 137 L HN 0.170 nan 8.230 nan 0.000 0.446 138 L N -0.693 120.386 121.223 -0.239 0.000 2.478 138 L HA -0.058 4.282 4.340 0.000 0.000 0.223 138 L C 2.149 178.841 176.870 -0.297 0.000 1.140 138 L CA 0.700 55.312 54.840 -0.382 0.000 0.842 138 L CB -0.650 41.003 42.059 -0.677 0.000 0.953 138 L HN 0.384 nan 8.230 nan 0.000 0.452 139 H N -2.382 116.619 119.070 -0.115 0.000 2.546 139 H HA -0.087 4.469 4.556 0.000 0.000 0.277 139 H C 1.679 176.880 175.328 -0.212 0.000 1.004 139 H CA 0.845 56.812 56.048 -0.135 0.000 1.231 139 H CB 0.101 29.760 29.762 -0.172 0.000 1.382 139 H HN 0.407 nan 8.280 nan 0.000 0.580 140 H N -1.172 117.870 119.070 -0.045 0.000 2.512 140 H HA 0.004 4.560 4.556 0.000 0.000 0.279 140 H C 1.828 177.054 175.328 -0.169 0.000 0.999 140 H CA 1.175 57.159 56.048 -0.106 0.000 1.283 140 H CB 0.701 30.309 29.762 -0.258 0.000 1.421 140 H HN 0.319 nan 8.280 nan 0.000 0.554 141 V N -3.527 116.314 119.914 -0.123 0.000 3.431 141 V HA 0.265 4.385 4.120 0.000 0.000 0.255 141 V C 0.729 176.797 176.094 -0.043 0.000 1.403 141 V CA 0.580 62.808 62.300 -0.119 0.000 1.101 141 V CB 0.662 32.321 31.823 -0.275 0.000 0.891 141 V HN 0.280 nan 8.190 nan 0.000 0.446 142 T N -0.009 114.522 114.554 -0.039 0.000 2.901 142 T HA 0.689 5.039 4.350 0.000 0.000 0.293 142 T C -0.767 174.009 174.700 0.127 0.000 1.084 142 T CA -0.369 61.749 62.100 0.030 0.000 1.008 142 T CB 2.336 71.225 68.868 0.033 0.000 1.170 142 T HN 0.712 nan 8.240 nan 0.000 0.509 143 E N 1.074 121.385 120.200 0.185 0.000 2.197 143 E HA 0.431 4.781 4.350 0.000 0.000 0.281 143 E C -0.292 176.573 176.600 0.442 0.000 0.995 143 E CA -0.917 55.651 56.400 0.279 0.000 0.808 143 E CB 1.195 31.051 29.700 0.258 0.000 1.093 143 E HN 0.719 nan 8.360 nan 0.000 0.394 144 E N 2.538 122.925 120.200 0.311 0.000 2.242 144 E HA 0.515 4.865 4.350 0.000 0.000 0.275 144 E C -1.011 175.588 176.600 -0.002 0.000 1.002 144 E CA -0.508 55.954 56.400 0.103 0.000 0.841 144 E CB 1.487 31.185 29.700 -0.004 0.000 1.109 144 E HN 0.619 nan 8.360 nan 0.000 0.394 152 N N -1.217 117.488 118.700 0.009 0.000 2.934 152 N HA 0.759 5.499 4.740 0.000 0.000 0.253 152 N C -0.205 175.256 175.510 -0.080 0.000 1.466 152 N CA 0.443 53.490 53.050 -0.005 0.000 0.858 152 N CB 1.004 39.532 38.487 0.069 0.000 1.459 152 N HN 1.163 nan 8.380 nan 0.000 0.532 153 K N 1.642 121.944 120.400 -0.162 0.000 2.379 153 K HA 0.398 4.719 4.320 0.000 0.000 0.284 153 K C 0.649 176.957 176.600 -0.487 0.000 1.044 153 K CA 0.024 56.164 56.287 -0.246 0.000 0.974 153 K CB -0.889 31.484 32.500 -0.212 0.000 0.962 153 K HN 0.999 nan 8.250 nan 0.000 0.474 154 K N 1.546 121.729 120.400 -0.363 0.000 2.527 154 K HA 0.041 4.361 4.320 0.000 0.000 0.278 154 K C -1.045 175.146 176.600 -0.682 0.000 0.981 154 K CA 0.276 56.293 56.287 -0.451 0.000 1.009 154 K CB -0.029 32.246 32.500 -0.374 0.000 0.895 154 K HN 0.518 nan 8.250 nan 0.000 0.493 155 Y N 1.481 121.581 120.300 -0.333 0.000 2.330 155 Y HA 0.292 4.843 4.550 0.000 0.000 0.336 155 Y C -0.498 175.301 175.900 -0.169 0.000 1.036 155 Y CA -0.723 57.285 58.100 -0.154 0.000 1.125 155 Y CB 1.066 39.538 38.460 0.019 0.000 1.194 155 Y HN 0.413 nan 8.280 nan 0.000 0.469 156 Y N 0.991 121.487 120.300 0.326 0.000 2.549 156 Y HA 0.784 5.334 4.550 0.000 0.000 0.339 156 Y C 0.054 175.955 175.900 0.002 0.000 1.053 156 Y CA -1.212 57.016 58.100 0.212 0.000 1.105 156 Y CB 1.670 40.167 38.460 0.061 0.000 1.258 156 Y HN 0.477 nan 8.280 nan 0.000 0.478 157 K N 0.962 121.332 120.400 -0.050 0.000 2.525 157 K HA 0.444 4.765 4.320 0.000 0.000 0.254 157 K C -1.899 174.634 176.600 -0.112 0.000 0.934 157 K CA -1.043 55.033 56.287 -0.352 0.000 0.802 157 K CB 0.801 32.575 32.500 -1.209 0.000 1.295 157 K HN 0.755 nan 8.250 nan 0.000 0.433 158 Y N 2.553 122.767 120.300 -0.143 0.000 2.569 158 Y HA 0.354 4.904 4.550 0.000 0.000 0.332 158 Y C 0.412 176.273 175.900 -0.065 0.000 1.120 158 Y CA 0.718 58.769 58.100 -0.082 0.000 1.416 158 Y CB 0.709 39.131 38.460 -0.064 0.000 1.210 158 Y HN 0.590 nan 8.280 nan 0.000 0.528 159 S N 4.108 119.456 115.700 -0.587 0.000 2.669 159 S HA 0.411 4.881 4.470 0.000 0.000 0.315 159 S C 0.629 174.834 174.600 -0.658 0.000 1.106 159 S CA -0.440 57.444 58.200 -0.527 0.000 1.107 159 S CB 1.420 64.500 63.200 -0.200 0.000 0.990 159 S HN 0.956 nan 8.310 nan 0.000 0.471 160 K N 2.245 122.178 120.400 -0.778 0.000 2.113 160 K HA -0.154 4.166 4.320 0.000 0.000 0.208 160 K C 1.769 178.304 176.600 -0.107 0.000 1.047 160 K CA 2.142 58.200 56.287 -0.381 0.000 0.928 160 K CB -1.116 31.296 32.500 -0.147 0.000 0.716 160 K HN 0.703 nan 8.250 nan 0.000 0.446 161 E N 0.666 120.809 120.200 -0.096 0.000 2.051 161 E HA -0.097 4.253 4.350 0.000 0.000 0.192 161 E C 2.103 178.717 176.600 0.023 0.000 0.991 161 E CA 1.450 57.841 56.400 -0.015 0.000 0.799 161 E CB -0.016 29.676 29.700 -0.014 0.000 0.748 161 E HN 0.553 nan 8.360 nan 0.000 0.449 162 K N -0.416 119.986 120.400 0.003 0.000 2.147 162 K HA -0.107 4.213 4.320 0.000 0.000 0.205 162 K C 2.243 178.918 176.600 0.126 0.000 1.049 162 K CA 1.653 57.972 56.287 0.053 0.000 0.936 162 K CB -0.335 32.181 32.500 0.026 0.000 0.722 162 K HN 0.422 nan 8.250 nan 0.000 0.446 163 T N -0.296 114.333 114.554 0.126 0.000 2.812 163 T HA -0.106 4.244 4.350 0.000 0.000 0.264 163 T C 1.947 176.860 174.700 0.355 0.000 1.042 163 T CA 0.562 62.828 62.100 0.276 0.000 1.140 163 T CB -0.209 68.841 68.868 0.303 0.000 0.870 163 T HN -0.074 nan 8.240 nan 0.000 0.445 164 L N 2.046 123.400 121.223 0.219 0.000 2.079 164 L HA 0.066 4.406 4.340 0.000 0.000 0.210 164 L C 3.256 180.219 176.870 0.155 0.000 1.081 164 L CA 2.262 57.206 54.840 0.173 0.000 0.752 164 L CB -1.306 40.823 42.059 0.117 0.000 0.896 164 L HN 0.588 nan 8.230 nan 0.000 0.433 165 K N -1.621 118.877 120.400 0.164 0.000 2.103 165 K HA -0.223 4.097 4.320 0.000 0.000 0.204 165 K C 1.935 178.645 176.600 0.184 0.000 1.052 165 K CA 1.347 57.722 56.287 0.146 0.000 0.945 165 K CB -1.736 30.846 32.500 0.135 0.000 0.722 165 K HN 0.574 nan 8.250 nan 0.000 0.443 166 W N 0.762 122.099 121.300 0.061 0.000 2.409 166 W HA 0.013 4.673 4.660 0.000 0.000 0.299 166 W C 1.575 178.111 176.519 0.028 0.000 1.203 166 W CA 1.189 58.560 57.345 0.043 0.000 1.298 166 W CB -0.060 29.423 29.460 0.038 0.000 1.127 166 W HN 0.155 nan 8.180 nan 0.000 0.528 167 L N 1.163 122.342 121.223 -0.074 0.000 2.083 167 L HA -0.181 4.159 4.340 0.000 0.000 0.209 167 L C 2.971 179.738 176.870 -0.172 0.000 1.083 167 L CA 2.149 56.834 54.840 -0.258 0.000 0.752 167 L CB -1.576 40.511 42.059 0.047 0.000 0.899 167 L HN 0.265 nan 8.230 nan 0.000 0.433 168 E N 0.729 120.900 120.200 -0.049 0.000 2.110 168 E HA -0.244 4.106 4.350 0.000 0.000 0.193 168 E C 2.357 178.923 176.600 -0.057 0.000 0.988 168 E CA 1.864 58.254 56.400 -0.017 0.000 0.804 168 E CB -0.802 28.914 29.700 0.027 0.000 0.745 168 E HN 0.582 nan 8.360 nan 0.000 0.458 169 K N 0.997 121.337 120.400 -0.099 0.000 2.217 169 K HA 0.033 4.354 4.320 0.000 0.000 0.202 169 K C 2.230 178.720 176.600 -0.183 0.000 1.051 169 K CA 1.304 57.528 56.287 -0.106 0.000 0.952 169 K CB -0.207 32.253 32.500 -0.067 0.000 0.736 169 K HN 0.283 nan 8.250 nan 0.000 0.453 170 K N 0.310 120.509 120.400 -0.334 0.000 2.155 170 K HA 0.021 4.341 4.320 0.000 0.000 0.203 170 K C 2.071 178.579 176.600 -0.152 0.000 1.052 170 K CA 1.123 57.208 56.287 -0.337 0.000 0.948 170 K CB -0.095 32.039 32.500 -0.610 0.000 0.728 170 K HN 0.230 nan 8.250 nan 0.000 0.448 171 V N 2.417 122.270 119.914 -0.101 0.000 2.427 171 V HA -0.197 3.923 4.120 0.000 0.000 0.248 171 V C 1.783 177.877 176.094 0.000 0.000 1.051 171 V CA 1.431 63.721 62.300 -0.017 0.000 1.048 171 V CB -0.472 31.369 31.823 0.029 0.000 0.666 171 V HN 0.297 nan 8.190 nan 0.000 0.456 172 N N -0.108 118.580 118.700 -0.021 0.000 2.331 172 N HA -0.138 4.602 4.740 0.000 0.000 0.180 172 N C 1.881 177.381 175.510 -0.017 0.000 1.019 172 N CA 0.957 54.000 53.050 -0.012 0.000 0.881 172 N CB -0.162 38.315 38.487 -0.016 0.000 0.972 172 N HN 0.571 nan 8.380 nan 0.000 0.435 173 Q N -0.253 119.527 119.800 -0.035 0.000 2.172 173 Q HA -0.028 4.312 4.340 0.000 0.000 0.200 173 Q C 1.965 177.963 176.000 -0.003 0.000 0.964 173 Q CA 1.608 57.394 55.803 -0.028 0.000 0.855 173 Q CB -0.132 28.573 28.738 -0.055 0.000 0.918 173 Q HN 0.558 nan 8.270 nan 0.000 0.444 174 T N -0.080 114.480 114.554 0.010 0.000 2.937 174 T HA -0.020 4.330 4.350 0.000 0.000 0.260 174 T C 1.916 176.671 174.700 0.092 0.000 1.051 174 T CA 1.299 63.428 62.100 0.048 0.000 1.141 174 T CB -0.391 68.504 68.868 0.045 0.000 0.879 174 T HN 0.167 nan 8.240 nan 0.000 0.459 175 V N -0.405 119.560 119.914 0.085 0.000 2.427 175 V HA 0.169 4.289 4.120 0.000 0.000 0.248 175 V C 2.872 178.971 176.094 0.009 0.000 1.051 175 V CA 1.477 63.841 62.300 0.108 0.000 1.048 175 V CB -1.380 30.496 31.823 0.090 0.000 0.666 175 V HN 0.476 nan 8.190 nan 0.000 0.456 176 A N 0.516 123.325 122.820 -0.017 0.000 1.968 176 A HA 0.261 4.582 4.320 0.000 0.000 0.217 176 A C 2.389 179.962 177.584 -0.017 0.000 1.169 176 A CA 1.849 53.857 52.037 -0.047 0.000 0.638 176 A CB -0.787 18.194 19.000 -0.032 0.000 0.812 176 A HN 0.902 nan 8.150 nan 0.000 0.446 177 A N -0.668 122.167 122.820 0.024 0.000 1.970 177 A HA 0.319 4.640 4.320 0.000 0.000 0.216 177 A C 2.271 179.905 177.584 0.084 0.000 1.170 177 A CA 1.454 53.518 52.037 0.045 0.000 0.645 177 A CB -0.892 18.137 19.000 0.048 0.000 0.816 177 A HN 1.150 nan 8.150 nan 0.000 0.447 178 L N -0.698 120.610 121.223 0.142 0.000 2.291 178 L HA 0.169 4.509 4.340 0.000 0.000 0.214 178 L C 2.746 179.798 176.870 0.303 0.000 1.120 178 L CA 2.468 57.461 54.840 0.255 0.000 0.799 178 L CB -2.377 39.928 42.059 0.411 0.000 0.925 178 L HN 0.639 nan 8.230 nan 0.000 0.446 179 K N -0.600 119.856 120.400 0.094 0.000 2.280 179 K HA -0.120 4.201 4.320 0.000 0.000 0.202 179 K C 1.796 178.419 176.600 0.038 0.000 1.047 179 K CA 1.698 57.957 56.287 -0.046 0.000 0.942 179 K CB -1.684 30.695 32.500 -0.202 0.000 0.739 179 K HN 0.660 nan 8.250 nan 0.000 0.457 180 T N 1.409 115.994 114.554 0.052 0.000 3.439 180 T HA 0.081 4.431 4.350 0.000 0.000 0.251 180 T C -0.324 174.408 174.700 0.053 0.000 1.108 180 T CA -0.094 62.031 62.100 0.043 0.000 0.982 180 T CB -1.021 67.869 68.868 0.036 0.000 1.024 180 T HN 0.654 nan 8.240 nan 0.000 0.573 181 N N 1.815 120.562 118.700 0.078 0.000 5.180 181 N HA -0.146 4.595 4.740 0.000 0.000 0.366 181 N C -1.203 174.326 175.510 0.032 0.000 1.572 181 N CA 0.202 53.283 53.050 0.052 0.000 2.673 181 N CB -0.214 38.289 38.487 0.027 0.000 0.511 181 N HN 0.334 nan 8.380 nan 0.000 0.723 182 N N -0.132 118.552 118.700 -0.027 0.000 2.571 182 N HA 0.624 5.365 4.740 0.000 0.000 0.273 182 N C 0.636 176.016 175.510 -0.217 0.000 1.340 182 N CA 0.327 53.331 53.050 -0.077 0.000 0.789 182 N CB 1.897 40.356 38.487 -0.047 0.000 1.514 182 N HN 0.413 nan 8.380 nan 0.000 0.499 183 V N 0.728 120.511 119.914 -0.219 0.000 0.689 183 V HA -0.470 3.650 4.120 0.000 0.000 0.092 183 V C 1.492 177.266 176.094 -0.535 0.000 0.804 183 V CA 3.287 65.408 62.300 -0.299 0.000 3.103 183 V CB -2.141 29.553 31.823 -0.215 0.000 0.204 183 V HN 1.381 nan 8.190 nan 0.000 0.119 184 N N -2.276 115.988 118.700 -0.726 0.000 2.967 184 N HA -0.039 4.701 4.740 0.000 0.000 0.218 184 N C 1.862 177.145 175.510 -0.378 0.000 0.870 184 N CA 2.518 55.063 53.050 -0.841 0.000 1.030 184 N CB -2.015 35.830 38.487 -1.070 0.000 1.027 184 N HN 2.566 nan 8.380 nan 0.000 0.603 185 V N -1.999 117.741 119.914 -0.290 0.000 2.626 185 V HA 0.336 4.456 4.120 0.000 0.000 0.252 185 V C 2.164 178.203 176.094 -0.092 0.000 1.067 185 V CA 3.262 65.464 62.300 -0.162 0.000 1.081 185 V CB -0.447 31.297 31.823 -0.131 0.000 0.686 185 V HN 2.323 nan 8.190 nan 0.000 0.468 186 S N -2.542 113.112 115.700 -0.076 0.000 2.596 186 S HA -0.169 4.302 4.470 0.000 0.000 0.260 186 S C 0.536 175.121 174.600 -0.025 0.000 1.282 186 S CA 1.076 59.259 58.200 -0.028 0.000 1.357 186 S CB -1.469 61.725 63.200 -0.011 0.000 1.674 186 S HN 1.298 nan 8.310 nan 0.000 0.641 207 D N -0.776 119.680 120.400 0.093 0.000 2.144 207 D HA 0.004 4.644 4.640 0.000 0.000 0.200 207 D C 1.594 177.917 176.300 0.039 0.000 0.978 207 D CA 1.345 55.370 54.000 0.042 0.000 0.833 207 D CB -0.220 40.577 40.800 -0.005 0.000 0.961 207 D HN 0.523 nan 8.370 nan 0.000 0.470 208 Y N -0.061 120.256 120.300 0.028 0.000 2.293 208 Y HA -0.044 4.506 4.550 0.000 0.000 0.291 208 Y C 2.165 178.125 175.900 0.100 0.000 1.137 208 Y CA 0.640 58.772 58.100 0.052 0.000 1.202 208 Y CB -0.104 38.372 38.460 0.027 0.000 0.990 208 Y HN 0.010 nan 8.280 nan 0.000 0.537 209 I N -0.053 120.648 120.570 0.218 0.000 2.226 209 I HA -0.328 3.843 4.170 0.000 0.000 0.245 209 I C 2.761 178.967 176.117 0.147 0.000 1.100 209 I CA 1.876 63.269 61.300 0.154 0.000 1.374 209 I CB -0.753 37.306 38.000 0.099 0.000 1.057 209 I HN 0.114 nan 8.210 nan 0.000 0.413 210 R N -0.441 120.131 120.500 0.121 0.000 2.120 210 R HA -0.199 4.141 4.340 0.000 0.000 0.234 210 R C 2.171 178.567 176.300 0.161 0.000 1.123 210 R CA 1.870 58.035 56.100 0.107 0.000 0.975 210 R CB -2.077 28.263 30.300 0.067 0.000 0.866 210 R HN 0.575 nan 8.270 nan 0.000 0.446 211 Y N 0.140 120.458 120.300 0.031 0.000 2.286 211 Y HA 0.164 4.714 4.550 0.000 0.000 0.293 211 Y C 2.828 178.753 175.900 0.042 0.000 1.124 211 Y CA 0.998 59.105 58.100 0.010 0.000 1.178 211 Y CB -0.016 38.412 38.460 -0.053 0.000 1.010 211 Y HN 0.363 nan 8.280 nan 0.000 0.536 212 A N -0.873 122.052 122.820 0.175 0.000 1.968 212 A HA -0.203 4.117 4.320 0.000 0.000 0.217 212 A C 2.132 179.745 177.584 0.048 0.000 1.169 212 A CA 1.528 53.626 52.037 0.101 0.000 0.638 212 A CB -1.117 17.968 19.000 0.142 0.000 0.812 212 A HN 0.691 nan 8.150 nan 0.000 0.446 213 H N -0.068 119.001 119.070 -0.002 0.000 2.387 213 H HA -0.112 4.445 4.556 0.000 0.000 0.299 213 H C 2.172 177.471 175.328 -0.048 0.000 1.090 213 H CA 1.750 57.790 56.048 -0.013 0.000 1.332 213 H CB -0.246 29.517 29.762 0.003 0.000 1.386 213 H HN 0.420 nan 8.280 nan 0.000 0.516 214 G N 0.764 109.511 108.800 -0.087 0.000 2.421 214 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 214 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 214 G C 2.160 176.928 174.900 -0.219 0.000 1.143 214 G CA 1.097 46.096 45.100 -0.168 0.000 0.784 214 G HN 0.428 nan 8.290 nan 0.000 0.541 215 L N 0.144 121.242 121.223 -0.208 0.000 2.093 215 L HA 0.349 4.689 4.340 0.000 0.000 0.208 215 L C 2.758 179.590 176.870 -0.063 0.000 1.085 215 L CA 1.896 56.646 54.840 -0.149 0.000 0.755 215 L CB -1.041 40.948 42.059 -0.116 0.000 0.904 215 L HN 0.327 nan 8.230 nan 0.000 0.435 216 I N -1.050 119.463 120.570 -0.096 0.000 2.876 216 I HA -0.129 4.041 4.170 0.000 0.000 0.264 216 I C 2.745 178.772 176.117 -0.151 0.000 1.204 216 I CA 1.192 62.438 61.300 -0.090 0.000 1.485 216 I CB 0.076 38.033 38.000 -0.071 0.000 1.103 216 I HN 0.392 nan 8.210 nan 0.000 0.446 217 S N 0.166 115.720 115.700 -0.243 0.000 2.447 217 S HA -0.152 4.318 4.470 0.000 0.000 0.233 217 S C 1.558 176.028 174.600 -0.217 0.000 1.006 217 S CA 1.118 59.170 58.200 -0.247 0.000 0.957 217 S CB -0.259 62.762 63.200 -0.298 0.000 0.773 217 S HN 0.387 nan 8.310 nan 0.000 0.507 218 D N -0.324 119.900 120.400 -0.293 0.000 2.349 218 D HA 0.039 4.679 4.640 0.000 0.000 0.224 218 D C -0.045 175.854 176.300 -0.668 0.000 1.029 218 D CA 0.609 54.334 54.000 -0.459 0.000 0.879 218 D CB 0.159 40.629 40.800 -0.550 0.000 0.906 218 D HN 0.564 nan 8.370 nan 0.000 0.528 219 Y N -0.552 119.546 120.300 -0.336 0.000 2.626 219 Y HA 0.319 4.869 4.550 0.000 0.000 0.248 219 Y C 0.761 176.548 175.900 -0.189 0.000 1.147 219 Y CA -0.300 57.545 58.100 -0.425 0.000 1.219 219 Y CB 0.729 38.502 38.460 -1.146 0.000 1.279 219 Y HN -0.175 nan 8.280 nan 0.000 0.541 220 I N -0.573 119.997 120.570 0.000 0.000 2.730 220 I HA 0.768 4.938 4.170 0.000 0.000 0.298 220 I C -2.879 173.255 176.117 0.029 0.000 1.089 220 I CA -3.047 58.307 61.300 0.090 0.000 1.041 220 I CB 1.776 39.855 38.000 0.131 0.000 1.235 220 I HN -0.272 nan 8.210 nan 0.000 0.423 221 P HA 0.451 nan 4.420 nan 0.000 0.273 221 P C 1.256 178.566 177.300 0.017 0.000 1.250 221 P CA 0.728 63.841 63.100 0.021 0.000 0.793 221 P CB 0.553 32.267 31.700 0.022 0.000 1.011 222 K N 0.718 121.122 120.400 0.007 0.000 2.074 222 K HA -0.254 4.066 4.320 0.000 0.000 0.209 222 K C 1.980 178.599 176.600 0.031 0.000 1.048 222 K CA 2.418 58.712 56.287 0.011 0.000 0.926 222 K CB -1.728 30.775 32.500 0.005 0.000 0.713 222 K HN 0.558 nan 8.250 nan 0.000 0.444 223 E N -0.213 120.008 120.200 0.036 0.000 2.072 223 E HA -0.009 4.342 4.350 0.000 0.000 0.191 223 E C 1.928 178.573 176.600 0.074 0.000 0.985 223 E CA 0.925 57.355 56.400 0.051 0.000 0.801 223 E CB -0.136 29.593 29.700 0.048 0.000 0.750 223 E HN 0.446 nan 8.360 nan 0.000 0.452 224 L N -0.146 121.128 121.223 0.085 0.000 2.291 224 L HA -0.033 4.308 4.340 0.000 0.000 0.214 224 L C 2.493 179.429 176.870 0.110 0.000 1.120 224 L CA 1.598 56.507 54.840 0.116 0.000 0.799 224 L CB -0.673 41.469 42.059 0.138 0.000 0.925 224 L HN 0.181 nan 8.230 nan 0.000 0.446 225 S N 0.641 116.388 115.700 0.078 0.000 2.355 225 S HA -0.233 4.237 4.470 0.000 0.000 0.222 225 S C 1.721 176.428 174.600 0.177 0.000 1.031 225 S CA 1.736 59.979 58.200 0.072 0.000 0.993 225 S CB -0.622 62.590 63.200 0.020 0.000 0.859 225 S HN 0.601 nan 8.310 nan 0.000 0.453 226 D N 0.446 120.920 120.400 0.124 0.000 2.194 226 D HA 0.154 4.794 4.640 0.000 0.000 0.204 226 D C 1.414 177.773 176.300 0.099 0.000 0.964 226 D CA 1.340 55.404 54.000 0.107 0.000 0.846 226 D CB -0.850 39.989 40.800 0.065 0.000 0.962 226 D HN 0.448 nan 8.370 nan 0.000 0.490 227 D N 0.477 120.940 120.400 0.105 0.000 2.224 227 D HA 0.116 4.756 4.640 0.000 0.000 0.205 227 D C 2.465 178.832 176.300 0.112 0.000 0.965 227 D CA 1.792 55.849 54.000 0.095 0.000 0.852 227 D CB -0.926 39.932 40.800 0.097 0.000 0.947 227 D HN 0.389 nan 8.370 nan 0.000 0.494 228 L N 0.080 121.407 121.223 0.174 0.000 2.275 228 L HA 0.139 4.479 4.340 0.000 0.000 0.215 228 L C 2.834 179.789 176.870 0.142 0.000 1.119 228 L CA 2.320 57.286 54.840 0.210 0.000 0.790 228 L CB -1.291 40.946 42.059 0.296 0.000 0.919 228 L HN 0.387 nan 8.230 nan 0.000 0.443 229 S N -0.478 115.239 115.700 0.029 0.000 2.447 229 S HA -0.037 4.433 4.470 0.000 0.000 0.233 229 S C 1.177 175.741 174.600 -0.060 0.000 1.006 229 S CA 1.106 59.209 58.200 -0.160 0.000 0.957 229 S CB -0.266 62.813 63.200 -0.202 0.000 0.773 229 S HN 0.931 nan 8.310 nan 0.000 0.507 230 K N 0.000 120.398 120.400 -0.004 0.000 2.780 230 K HA 0.000 4.320 4.320 0.000 0.000 0.191 230 K CA 0.000 56.292 56.287 0.008 0.000 0.838 230 K CB 0.000 32.507 32.500 0.012 0.000 1.064 230 K HN 0.000 nan 8.250 nan 0.000 0.543