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 2nyt_1_B DATA FIRST_RESID 35 DATA SEQUENCE GSGGGMIVTG ERLPANFFKF QFRNVEYSSG RNKTFLCYVV EAQGKGGQVQ DATA SEQUENCE ASRGYLEDEH AAAHAEEAFF NTILPAFDPA LRYNVTWYVS SSPCAACADR DATA SEQUENCE IIKTLSKTKN LRLLILVGRL FMWEEPEIQA ALKKLKEAGC KLRIMKPQDF DATA SEQUENCE EYVWQNFVEQ EEGESKAFQP WEDIQENFLY YEEKLADILK 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 35 G C 0.000 174.893 174.900 -0.012 0.000 0.946 35 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 36 S N 0.074 115.767 115.700 -0.013 0.000 2.387 36 S HA 0.449 4.919 4.470 0.000 0.000 0.226 36 S C 0.992 175.563 174.600 -0.048 0.000 1.026 36 S CA 1.341 59.536 58.200 -0.009 0.000 0.972 36 S CB 0.089 63.294 63.200 0.008 0.000 0.814 36 S HN 1.531 nan 8.310 nan 0.000 0.477 37 G N -1.182 107.570 108.800 -0.079 0.000 2.361 37 G HA2 0.477 4.437 3.960 0.000 0.000 0.299 37 G HA3 0.477 4.437 3.960 0.000 0.000 0.299 37 G C -0.046 174.762 174.900 -0.154 0.000 1.544 37 G CA -0.320 44.694 45.100 -0.143 0.000 0.860 37 G HN 0.257 nan 8.290 nan 0.000 0.610 38 G N -0.697 107.989 108.800 -0.190 0.000 2.964 38 G HA2 0.803 4.764 3.960 0.000 0.000 0.191 38 G HA3 0.803 4.764 3.960 0.000 0.000 0.191 38 G C 0.747 175.515 174.900 -0.219 0.000 1.978 38 G CA 0.269 45.262 45.100 -0.178 0.000 0.861 38 G HN 2.244 nan 8.290 nan 0.000 0.584 39 G N -1.285 107.372 108.800 -0.240 0.000 2.249 39 G HA2 0.417 4.377 3.960 0.000 0.000 0.252 39 G HA3 0.417 4.377 3.960 0.000 0.000 0.252 39 G C -0.008 174.770 174.900 -0.204 0.000 1.697 39 G CA 0.240 45.186 45.100 -0.257 0.000 0.916 39 G HN 0.996 nan 8.290 nan 0.000 0.725 40 M N 0.896 120.374 119.600 -0.204 0.000 2.251 40 M HA 0.474 4.954 4.480 0.000 0.000 0.308 40 M C 0.069 176.292 176.300 -0.128 0.000 0.967 40 M CA 0.387 55.620 55.300 -0.111 0.000 1.103 40 M CB 0.473 33.048 32.600 -0.043 0.000 1.815 40 M HN 0.314 nan 8.290 nan 0.000 0.623 41 I N 2.918 123.309 120.570 -0.299 0.000 2.365 41 I HA 0.394 4.564 4.170 0.000 0.000 0.291 41 I C -0.751 175.236 176.117 -0.216 0.000 1.004 41 I CA -0.936 60.136 61.300 -0.379 0.000 1.311 41 I CB 1.807 39.512 38.000 -0.492 0.000 1.401 41 I HN -0.134 nan 8.210 nan 0.000 0.491 42 V N 4.973 124.842 119.914 -0.076 0.000 2.444 42 V HA 0.577 4.697 4.120 0.000 0.000 0.294 42 V C -0.079 176.016 176.094 0.002 0.000 1.022 42 V CA -0.375 61.888 62.300 -0.062 0.000 0.850 42 V CB 1.707 33.520 31.823 -0.017 0.000 0.992 42 V HN 0.923 nan 8.190 nan 0.000 0.426 43 T N 0.628 115.158 114.554 -0.039 0.000 2.883 43 T HA 0.543 4.894 4.350 0.000 0.000 0.301 43 T C 0.775 175.486 174.700 0.019 0.000 1.158 43 T CA -0.001 62.122 62.100 0.039 0.000 1.007 43 T CB 1.957 70.899 68.868 0.123 0.000 1.186 43 T HN 0.678 nan 8.240 nan 0.000 0.499 44 G N -0.386 108.446 108.800 0.053 0.000 2.920 44 G HA2 0.205 4.165 3.960 0.000 0.000 0.208 44 G HA3 0.205 4.165 3.960 0.000 0.000 0.208 44 G C 0.259 175.200 174.900 0.070 0.000 1.159 44 G CA -0.113 45.013 45.100 0.044 0.000 0.784 44 G HN 0.709 nan 8.290 nan 0.000 0.535 45 E N 0.403 120.670 120.200 0.112 0.000 2.194 45 E HA 0.335 4.685 4.350 0.000 0.000 0.284 45 E C 1.388 178.106 176.600 0.198 0.000 1.035 45 E CA -0.502 55.997 56.400 0.166 0.000 0.836 45 E CB 0.668 30.524 29.700 0.260 0.000 1.070 45 E HN -0.077 nan 8.360 nan 0.000 0.401 46 R N 3.370 123.968 120.500 0.164 0.000 2.254 46 R HA 0.192 4.532 4.340 0.000 0.000 0.195 46 R C -0.224 176.184 176.300 0.180 0.000 0.957 46 R CA 0.022 56.235 56.100 0.187 0.000 1.024 46 R CB -0.148 30.214 30.300 0.103 0.000 0.952 46 R HN 0.467 nan 8.270 nan 0.000 0.484 47 L N 2.361 123.634 121.223 0.085 0.000 2.282 47 L HA 0.361 4.701 4.340 0.000 0.000 0.288 47 L C -1.733 175.006 176.870 -0.218 0.000 1.033 47 L CA -2.011 52.773 54.840 -0.095 0.000 0.807 47 L CB 1.786 43.811 42.059 -0.057 0.000 1.209 47 L HN -0.128 nan 8.230 nan 0.000 0.423 48 P HA -0.152 nan 4.420 nan 0.000 0.220 48 P C 1.013 178.276 177.300 -0.061 0.000 1.148 48 P CA 1.381 64.088 63.100 -0.655 0.000 0.803 48 P CB 0.261 31.257 31.700 -1.174 0.000 0.782 49 A N 0.513 123.238 122.820 -0.158 0.000 1.972 49 A HA -0.180 4.140 4.320 0.000 0.000 0.219 49 A C 2.179 179.497 177.584 -0.444 0.000 1.169 49 A CA 1.552 53.329 52.037 -0.433 0.000 0.635 49 A CB -1.038 17.870 19.000 -0.152 0.000 0.810 49 A HN 0.174 nan 8.150 nan 0.000 0.446 50 N N -1.467 117.121 118.700 -0.186 0.000 2.336 50 N HA -0.034 4.706 4.740 0.000 0.000 0.177 50 N C 1.488 176.973 175.510 -0.042 0.000 1.018 50 N CA 1.102 54.092 53.050 -0.101 0.000 0.878 50 N CB -0.449 38.130 38.487 0.154 0.000 0.997 50 N HN 0.513 nan 8.380 nan 0.000 0.433 51 F N 1.266 121.153 119.950 -0.105 0.000 2.134 51 F HA -0.051 4.476 4.527 0.000 0.000 0.299 51 F C 1.560 177.189 175.800 -0.285 0.000 1.097 51 F CA 1.283 59.202 58.000 -0.135 0.000 1.264 51 F CB -0.413 38.557 39.000 -0.050 0.000 1.001 51 F HN -0.130 nan 8.300 nan 0.000 0.479 52 F N -0.191 119.615 119.950 -0.241 0.000 2.780 52 F HA 0.074 4.602 4.527 0.000 0.000 0.299 52 F C 2.025 177.604 175.800 -0.369 0.000 1.146 52 F CA 0.339 58.151 58.000 -0.313 0.000 1.428 52 F CB -0.161 38.714 39.000 -0.208 0.000 1.115 52 F HN -0.086 nan 8.300 nan 0.000 0.583 53 K N -0.149 119.994 120.400 -0.429 0.000 2.244 53 K HA 0.123 4.443 4.320 0.000 0.000 0.200 53 K C 1.094 177.301 176.600 -0.655 0.000 1.052 53 K CA 1.304 57.200 56.287 -0.652 0.000 0.980 53 K CB -0.124 31.756 32.500 -1.033 0.000 0.838 53 K HN 0.171 nan 8.250 nan 0.000 0.481 54 F N -0.559 119.291 119.950 -0.165 0.000 2.534 54 F HA 0.196 4.723 4.527 0.000 0.000 0.274 54 F C 2.166 177.817 175.800 -0.250 0.000 0.917 54 F CA -0.414 57.495 58.000 -0.152 0.000 1.145 54 F CB -0.455 38.484 39.000 -0.101 0.000 1.145 54 F HN -0.225 nan 8.300 nan 0.000 0.746 55 Q N 0.421 120.130 119.800 -0.151 0.000 2.061 55 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 55 Q C 1.907 177.364 176.000 -0.904 0.000 0.984 55 Q CA 1.873 57.409 55.803 -0.445 0.000 0.846 55 Q CB -0.620 27.833 28.738 -0.475 0.000 0.902 55 Q HN 0.393 nan 8.270 nan 0.000 0.421 56 F N 0.475 119.680 119.950 -1.242 0.000 2.451 56 F HA 0.028 4.555 4.527 0.000 0.000 0.299 56 F C 0.806 176.343 175.800 -0.438 0.000 1.101 56 F CA 0.193 57.526 58.000 -1.112 0.000 1.436 56 F CB 0.145 38.724 39.000 -0.703 0.000 1.074 56 F HN -0.154 nan 8.300 nan 0.000 0.553 57 R N 1.006 121.344 120.500 -0.271 0.000 2.738 57 R HA 0.115 4.455 4.340 0.000 0.000 0.268 57 R C -1.019 175.176 176.300 -0.175 0.000 1.062 57 R CA 0.301 56.306 56.100 -0.159 0.000 1.158 57 R CB 0.070 30.321 30.300 -0.082 0.000 1.046 57 R HN 0.110 nan 8.270 nan 0.000 0.493 58 N N 0.299 118.897 118.700 -0.170 0.000 2.399 58 N HA 0.433 5.173 4.740 0.000 0.000 0.280 58 N C -1.812 173.550 175.510 -0.246 0.000 1.008 58 N CA -0.490 52.429 53.050 -0.218 0.000 0.894 58 N CB 2.023 40.346 38.487 -0.274 0.000 1.273 58 N HN 0.108 nan 8.380 nan 0.000 0.486 59 V N 0.983 120.702 119.914 -0.325 0.000 2.760 59 V HA 0.368 4.488 4.120 0.000 0.000 0.309 59 V C -0.544 175.192 176.094 -0.597 0.000 1.077 59 V CA -0.850 61.196 62.300 -0.423 0.000 0.910 59 V CB 2.070 33.598 31.823 -0.492 0.000 1.008 59 V HN 0.629 nan 8.190 nan 0.000 0.424 60 E N 2.653 122.593 120.200 -0.434 0.000 2.070 60 E HA 0.320 4.670 4.350 0.000 0.000 0.261 60 E C -0.348 176.119 176.600 -0.222 0.000 0.926 60 E CA -0.324 55.890 56.400 -0.310 0.000 0.760 60 E CB 0.630 30.250 29.700 -0.134 0.000 1.133 60 E HN 0.664 nan 8.360 nan 0.000 0.420 61 Y N 2.045 122.359 120.300 0.023 0.000 2.133 61 Y HA -0.039 4.511 4.550 0.000 0.000 0.287 61 Y C 1.379 177.309 175.900 0.050 0.000 1.134 61 Y CA 0.390 58.514 58.100 0.039 0.000 1.133 61 Y CB 0.270 38.754 38.460 0.041 0.000 0.987 61 Y HN 0.249 nan 8.280 nan 0.000 0.502 62 S N -1.554 114.277 115.700 0.218 0.000 2.704 62 S HA 0.237 4.707 4.470 0.000 0.000 0.296 62 S C 1.036 175.711 174.600 0.125 0.000 1.138 62 S CA -0.197 58.092 58.200 0.148 0.000 0.875 62 S CB 1.245 64.527 63.200 0.136 0.000 1.151 62 S HN 0.310 nan 8.310 nan 0.000 0.500 63 S N 1.048 116.810 115.700 0.102 0.000 2.368 63 S HA -0.101 4.370 4.470 0.000 0.000 0.226 63 S C 1.308 175.970 174.600 0.103 0.000 1.044 63 S CA 1.576 59.834 58.200 0.095 0.000 1.062 63 S CB -0.906 62.336 63.200 0.070 0.000 0.931 63 S HN 0.976 nan 8.310 nan 0.000 0.440 64 G N 0.598 109.455 108.800 0.095 0.000 3.936 64 G HA2 0.480 4.440 3.960 0.000 0.000 0.296 64 G HA3 0.480 4.440 3.960 0.000 0.000 0.296 64 G C 0.021 174.990 174.900 0.116 0.000 1.121 64 G CA -0.707 44.450 45.100 0.095 0.000 0.899 64 G HN 0.504 nan 8.290 nan 0.000 0.542 65 R N 1.147 121.735 120.500 0.147 0.000 2.625 65 R HA 0.244 4.584 4.340 0.000 0.000 0.286 65 R C -1.356 175.093 176.300 0.250 0.000 1.406 65 R CA -0.510 55.713 56.100 0.205 0.000 1.052 65 R CB 0.307 30.737 30.300 0.217 0.000 1.203 65 R HN 0.350 nan 8.270 nan 0.000 0.502 66 N N 2.897 121.696 118.700 0.165 0.000 2.277 66 N HA 0.141 4.881 4.740 0.000 0.000 0.286 66 N C -1.549 173.960 175.510 -0.002 0.000 1.140 66 N CA -1.003 52.058 53.050 0.018 0.000 0.799 66 N CB 2.004 40.403 38.487 -0.147 0.000 1.596 66 N HN 0.285 nan 8.380 nan 0.000 0.473 67 K N 1.161 121.508 120.400 -0.089 0.000 2.349 67 K HA 0.169 4.489 4.320 0.000 0.000 0.289 67 K C -0.828 175.712 176.600 -0.101 0.000 1.064 67 K CA 0.275 56.548 56.287 -0.023 0.000 0.947 67 K CB 0.323 32.830 32.500 0.012 0.000 1.007 67 K HN 0.564 nan 8.250 nan 0.000 0.478 68 T N 3.996 118.520 114.554 -0.049 0.000 2.918 68 T HA 0.586 4.936 4.350 0.000 0.000 0.286 68 T C -1.532 173.189 174.700 0.034 0.000 1.026 68 T CA -0.390 61.669 62.100 -0.069 0.000 1.031 68 T CB 0.433 69.250 68.868 -0.086 0.000 1.046 68 T HN 0.506 nan 8.240 nan 0.000 0.479 69 F N 3.076 122.904 119.950 -0.203 0.000 2.683 69 F HA 0.617 5.144 4.527 0.000 0.000 0.333 69 F C -2.037 173.599 175.800 -0.274 0.000 1.160 69 F CA -0.826 57.063 58.000 -0.185 0.000 1.099 69 F CB 1.027 39.899 39.000 -0.213 0.000 1.344 69 F HN 0.468 nan 8.300 nan 0.000 0.534 70 L N 6.335 127.266 121.223 -0.486 0.000 2.526 70 L HA 0.672 5.012 4.340 0.000 0.000 0.263 70 L C -1.630 175.128 176.870 -0.187 0.000 0.943 70 L CA -0.177 54.464 54.840 -0.332 0.000 0.859 70 L CB 1.566 43.364 42.059 -0.435 0.000 1.313 70 L HN 0.775 nan 8.230 nan 0.000 0.406 71 C N 3.626 122.920 119.300 -0.009 0.000 2.358 71 C HA 0.817 5.277 4.460 0.000 0.000 0.342 71 C C -0.591 174.537 174.990 0.229 0.000 1.234 71 C CA -0.461 58.580 59.018 0.039 0.000 1.969 71 C CB 0.682 28.269 27.740 -0.255 0.000 2.346 71 C HN 0.727 nan 8.230 nan 0.000 0.525 72 Y N 0.061 120.573 120.300 0.353 0.000 2.689 72 Y HA 0.892 5.442 4.550 0.000 0.000 0.333 72 Y C -1.259 175.006 175.900 0.609 0.000 1.190 72 Y CA -1.442 56.922 58.100 0.440 0.000 1.063 72 Y CB 0.882 39.500 38.460 0.263 0.000 1.294 72 Y HN 0.307 nan 8.280 nan 0.000 0.466 73 V N 1.799 122.171 119.914 0.764 0.000 2.777 73 V HA 0.561 4.681 4.120 0.000 0.000 0.306 73 V C -1.267 175.158 176.094 0.551 0.000 1.112 73 V CA -0.785 61.871 62.300 0.592 0.000 0.917 73 V CB 1.806 33.949 31.823 0.533 0.000 1.018 73 V HN 0.769 nan 8.190 nan 0.000 0.426 74 V N 3.960 124.172 119.914 0.496 0.000 2.495 74 V HA 0.647 4.767 4.120 0.000 0.000 0.298 74 V C -0.563 175.702 176.094 0.286 0.000 1.031 74 V CA -0.559 61.997 62.300 0.427 0.000 0.871 74 V CB 2.039 34.146 31.823 0.473 0.000 0.988 74 V HN 0.876 nan 8.190 nan 0.000 0.432 75 E N 3.442 123.779 120.200 0.230 0.000 2.283 75 E HA 0.658 5.008 4.350 0.000 0.000 0.258 75 E C -0.801 175.823 176.600 0.040 0.000 0.893 75 E CA -0.430 56.045 56.400 0.124 0.000 0.798 75 E CB 2.437 32.203 29.700 0.110 0.000 1.242 75 E HN 0.745 nan 8.360 nan 0.000 0.414 76 A N 3.541 126.321 122.820 -0.066 0.000 2.319 76 A HA 0.488 4.808 4.320 0.000 0.000 0.310 76 A C -0.494 176.982 177.584 -0.180 0.000 1.152 76 A CA -0.672 51.196 52.037 -0.282 0.000 0.783 76 A CB 1.042 19.647 19.000 -0.659 0.000 1.184 76 A HN 0.475 nan 8.150 nan 0.000 0.474 77 Q N 1.354 121.065 119.800 -0.149 0.000 2.331 77 Q HA 0.511 4.851 4.340 0.000 0.000 0.267 77 Q C 0.179 176.131 176.000 -0.080 0.000 1.006 77 Q CA -0.462 55.291 55.803 -0.083 0.000 0.818 77 Q CB 2.215 30.928 28.738 -0.042 0.000 1.276 77 Q HN 0.851 nan 8.270 nan 0.000 0.450 78 G N 3.203 111.968 108.800 -0.058 0.000 4.291 78 G HA2 0.058 4.018 3.960 0.000 0.000 0.304 78 G HA3 0.058 4.018 3.960 0.000 0.000 0.304 78 G C -0.259 174.632 174.900 -0.015 0.000 1.264 78 G CA -0.602 44.477 45.100 -0.035 0.000 1.039 78 G HN 0.498 nan 8.290 nan 0.000 0.578 79 K N 0.221 120.613 120.400 -0.014 0.000 5.169 79 K HA -0.182 4.138 4.320 0.000 0.000 0.333 79 K C 0.696 177.294 176.600 -0.003 0.000 0.752 79 K CA 1.012 57.296 56.287 -0.006 0.000 0.945 79 K CB -1.817 30.682 32.500 -0.003 0.000 1.981 79 K HN 1.217 nan 8.250 nan 0.000 0.368 80 G N -0.446 108.352 108.800 -0.003 0.000 3.584 80 G HA2 0.370 4.330 3.960 0.000 0.000 0.223 80 G HA3 0.370 4.330 3.960 0.000 0.000 0.223 80 G C 0.738 175.638 174.900 -0.000 0.000 0.932 80 G CA 0.381 45.481 45.100 -0.000 0.000 1.111 80 G HN 1.334 nan 8.290 nan 0.000 0.689 81 G N -0.183 108.616 108.800 -0.002 0.000 2.284 81 G HA2 -0.237 3.724 3.960 0.000 0.000 0.247 81 G HA3 -0.237 3.724 3.960 0.000 0.000 0.247 81 G C 0.618 175.516 174.900 -0.003 0.000 1.012 81 G CA 0.800 45.899 45.100 -0.001 0.000 0.618 81 G HN 1.617 nan 8.290 nan 0.000 0.521 82 Q N 0.752 120.549 119.800 -0.005 0.000 2.307 82 Q HA 0.591 4.931 4.340 0.000 0.000 0.261 82 Q C -0.427 175.562 176.000 -0.019 0.000 1.051 82 Q CA -0.246 55.552 55.803 -0.009 0.000 0.911 82 Q CB 1.834 30.567 28.738 -0.008 0.000 1.227 82 Q HN 0.303 nan 8.270 nan 0.000 0.418 83 V N 2.563 122.469 119.914 -0.014 0.000 2.769 83 V HA 0.448 4.568 4.120 0.000 0.000 0.312 83 V C -0.513 175.575 176.094 -0.011 0.000 1.061 83 V CA -0.829 61.461 62.300 -0.016 0.000 0.931 83 V CB 1.934 33.755 31.823 -0.003 0.000 1.010 83 V HN 0.831 nan 8.190 nan 0.000 0.433 84 Q N 1.385 121.176 119.800 -0.015 0.000 2.289 84 Q HA 0.794 5.134 4.340 0.000 0.000 0.270 84 Q C -1.254 174.772 176.000 0.044 0.000 1.038 84 Q CA -0.423 55.387 55.803 0.011 0.000 0.812 84 Q CB 2.371 31.103 28.738 -0.010 0.000 1.300 84 Q HN 1.052 nan 8.270 nan 0.000 0.427 85 A N 1.786 124.649 122.820 0.071 0.000 2.520 85 A HA 0.902 5.222 4.320 0.000 0.000 0.298 85 A C -1.280 176.375 177.584 0.117 0.000 1.051 85 A CA -0.239 51.858 52.037 0.101 0.000 0.690 85 A CB 1.769 20.815 19.000 0.077 0.000 1.281 85 A HN 0.778 nan 8.150 nan 0.000 0.402 86 S N 0.657 116.455 115.700 0.163 0.000 2.615 86 S HA 0.869 5.339 4.470 0.000 0.000 0.268 86 S C -1.086 173.624 174.600 0.183 0.000 1.146 86 S CA -0.833 57.462 58.200 0.159 0.000 0.818 86 S CB 1.486 64.809 63.200 0.205 0.000 1.111 86 S HN 1.796 nan 8.310 nan 0.000 0.465 87 R N 0.300 120.840 120.500 0.068 0.000 2.522 87 R HA 0.757 5.097 4.340 0.000 0.000 0.273 87 R C -0.296 175.854 176.300 -0.250 0.000 1.133 87 R CA -0.730 55.336 56.100 -0.057 0.000 0.969 87 R CB 1.195 31.392 30.300 -0.170 0.000 1.235 87 R HN 1.122 nan 8.270 nan 0.000 0.433 88 G N 2.050 110.479 108.800 -0.618 0.000 2.947 88 G HA2 0.659 4.619 3.960 0.000 0.000 0.293 88 G HA3 0.659 4.619 3.960 0.000 0.000 0.293 88 G C -1.775 172.957 174.900 -0.281 0.000 1.243 88 G CA -0.585 44.284 45.100 -0.385 0.000 0.802 88 G HN 0.750 nan 8.290 nan 0.000 0.560 89 Y N -1.947 118.246 120.300 -0.179 0.000 2.713 89 Y HA 0.786 5.336 4.550 0.000 0.000 0.335 89 Y C -2.004 173.867 175.900 -0.048 0.000 1.222 89 Y CA -1.546 56.497 58.100 -0.095 0.000 1.061 89 Y CB 1.216 39.584 38.460 -0.153 0.000 1.314 89 Y HN 0.536 nan 8.280 nan 0.000 0.453 90 L N 2.009 122.910 121.223 -0.537 0.000 2.388 90 L HA 0.709 5.049 4.340 0.000 0.000 0.264 90 L C -1.460 175.032 176.870 -0.629 0.000 0.998 90 L CA -0.888 53.615 54.840 -0.560 0.000 0.817 90 L CB 2.488 44.393 42.059 -0.256 0.000 1.338 90 L HN 0.905 nan 8.230 nan 0.000 0.414 91 E N 0.481 120.430 120.200 -0.419 0.000 2.381 91 E HA 0.559 4.909 4.350 0.000 0.000 0.286 91 E C -2.107 174.456 176.600 -0.062 0.000 0.960 91 E CA -0.815 55.492 56.400 -0.155 0.000 0.793 91 E CB 2.733 32.477 29.700 0.074 0.000 1.225 91 E HN 0.406 nan 8.360 nan 0.000 0.420 92 D N 1.141 121.535 120.400 -0.009 0.000 2.655 92 D HA 0.218 4.858 4.640 0.000 0.000 0.229 92 D C -0.484 175.801 176.300 -0.025 0.000 1.229 92 D CA -0.453 53.538 54.000 -0.015 0.000 0.807 92 D CB 2.472 43.261 40.800 -0.018 0.000 1.514 92 D HN 0.548 nan 8.370 nan 0.000 0.444 93 E N -0.153 119.978 120.200 -0.114 0.000 2.465 93 E HA 0.107 4.457 4.350 0.000 0.000 0.209 93 E C -0.088 176.236 176.600 -0.462 0.000 0.951 93 E CA 0.566 56.797 56.400 -0.282 0.000 0.997 93 E CB 0.274 29.710 29.700 -0.440 0.000 1.025 93 E HN 0.350 nan 8.360 nan 0.000 0.500 94 H N -0.571 118.546 119.070 0.078 0.000 2.651 94 H HA 0.472 5.028 4.556 0.000 0.000 0.241 94 H C -0.519 174.844 175.328 0.059 0.000 1.225 94 H CA -0.000 56.091 56.048 0.072 0.000 0.942 94 H CB 0.107 29.892 29.762 0.039 0.000 1.996 94 H HN 0.087 nan 8.280 nan 0.000 0.600 95 A N 0.884 123.769 122.820 0.109 0.000 2.462 95 A HA 0.438 4.758 4.320 0.000 0.000 0.243 95 A C 1.431 179.071 177.584 0.094 0.000 1.076 95 A CA 0.471 52.554 52.037 0.077 0.000 0.773 95 A CB 0.361 19.379 19.000 0.030 0.000 1.010 95 A HN 0.513 nan 8.150 nan 0.000 0.493 96 A N 1.703 124.571 122.820 0.080 0.000 2.169 96 A HA 0.508 4.828 4.320 0.000 0.000 0.212 96 A C 1.140 178.779 177.584 0.091 0.000 1.153 96 A CA 1.359 53.445 52.037 0.081 0.000 0.756 96 A CB -0.321 18.714 19.000 0.058 0.000 0.813 96 A HN 1.898 nan 8.150 nan 0.000 0.471 97 A N -1.309 121.568 122.820 0.095 0.000 2.485 97 A HA 0.645 4.965 4.320 0.000 0.000 0.292 97 A C -0.587 177.111 177.584 0.190 0.000 1.147 97 A CA -0.687 51.423 52.037 0.122 0.000 0.750 97 A CB 0.385 19.421 19.000 0.059 0.000 1.331 97 A HN 0.475 nan 8.150 nan 0.000 0.419 98 H N 0.028 119.075 119.070 -0.039 0.000 2.607 98 H HA 0.338 4.894 4.556 0.000 0.000 0.367 98 H C 1.583 176.847 175.328 -0.105 0.000 1.181 98 H CA -0.141 55.857 56.048 -0.083 0.000 1.402 98 H CB 1.337 31.040 29.762 -0.098 0.000 1.474 98 H HN 0.819 nan 8.280 nan 0.000 0.596 99 A N 2.534 125.322 122.820 -0.052 0.000 1.958 99 A HA -0.279 4.041 4.320 0.000 0.000 0.221 99 A C 2.060 179.498 177.584 -0.243 0.000 1.178 99 A CA 2.089 54.019 52.037 -0.178 0.000 0.642 99 A CB -0.488 18.351 19.000 -0.268 0.000 0.816 99 A HN 0.807 nan 8.150 nan 0.000 0.453 100 E N -0.084 120.001 120.200 -0.190 0.000 2.110 100 E HA -0.170 4.180 4.350 0.000 0.000 0.193 100 E C 1.980 178.618 176.600 0.063 0.000 0.988 100 E CA 1.627 57.930 56.400 -0.160 0.000 0.804 100 E CB -0.188 29.569 29.700 0.095 0.000 0.745 100 E HN 0.809 nan 8.360 nan 0.000 0.458 101 E N 0.285 120.536 120.200 0.083 0.000 2.072 101 E HA -0.066 4.284 4.350 0.000 0.000 0.190 101 E C 2.120 178.775 176.600 0.093 0.000 0.982 101 E CA 0.789 57.266 56.400 0.129 0.000 0.803 101 E CB -0.156 29.588 29.700 0.074 0.000 0.755 101 E HN 0.258 nan 8.360 nan 0.000 0.453 102 A N 1.151 123.983 122.820 0.019 0.000 1.978 102 A HA -0.205 4.115 4.320 0.000 0.000 0.220 102 A C 1.954 179.508 177.584 -0.049 0.000 1.170 102 A CA 1.110 53.134 52.037 -0.021 0.000 0.636 102 A CB -0.697 18.270 19.000 -0.055 0.000 0.810 102 A HN 0.307 nan 8.150 nan 0.000 0.448 103 F N -0.362 119.436 119.950 -0.253 0.000 2.031 103 F HA -0.115 4.412 4.527 0.000 0.000 0.295 103 F C 1.829 177.509 175.800 -0.200 0.000 1.133 103 F CA 1.738 59.520 58.000 -0.363 0.000 1.188 103 F CB -0.489 38.111 39.000 -0.667 0.000 0.974 103 F HN 0.218 nan 8.300 nan 0.000 0.473 104 F N 0.263 120.299 119.950 0.143 0.000 2.722 104 F HA -0.113 4.414 4.527 0.000 0.000 0.298 104 F C 1.396 177.158 175.800 -0.063 0.000 1.175 104 F CA 0.193 58.226 58.000 0.054 0.000 1.462 104 F CB -0.373 38.786 39.000 0.266 0.000 1.111 104 F HN 0.091 nan 8.300 nan 0.000 0.592 105 N N -1.242 117.495 118.700 0.062 0.000 2.294 105 N HA 0.011 4.751 4.740 0.000 0.000 0.186 105 N C 1.485 176.948 175.510 -0.078 0.000 1.107 105 N CA 1.273 54.327 53.050 0.006 0.000 0.884 105 N CB 0.195 38.698 38.487 0.026 0.000 1.030 105 N HN 0.258 nan 8.380 nan 0.000 0.482 106 T N -3.176 111.284 114.554 -0.155 0.000 3.168 106 T HA 0.255 4.605 4.350 0.000 0.000 0.261 106 T C 1.488 176.030 174.700 -0.264 0.000 0.931 106 T CA -0.164 61.833 62.100 -0.173 0.000 0.949 106 T CB 0.225 69.016 68.868 -0.129 0.000 1.229 106 T HN -0.195 nan 8.240 nan 0.000 0.504 107 I N 1.380 121.689 120.570 -0.435 0.000 2.206 107 I HA 0.294 4.464 4.170 0.000 0.000 0.239 107 I C 1.253 176.994 176.117 -0.626 0.000 1.078 107 I CA 0.962 61.905 61.300 -0.594 0.000 1.367 107 I CB -0.820 36.556 38.000 -1.039 0.000 1.078 107 I HN 0.250 nan 8.210 nan 0.000 0.413 108 L N 1.392 122.139 121.223 -0.793 0.000 2.784 108 L HA 0.200 4.541 4.340 0.000 0.000 0.241 108 L C -1.637 174.872 176.870 -0.602 0.000 1.352 108 L CA -0.968 53.469 54.840 -0.672 0.000 0.911 108 L CB 1.100 42.804 42.059 -0.591 0.000 1.227 108 L HN -0.017 nan 8.230 nan 0.000 0.501 109 P HA -0.042 nan 4.420 nan 0.000 0.216 109 P C 0.389 177.468 177.300 -0.369 0.000 1.153 109 P CA 0.621 63.554 63.100 -0.279 0.000 0.844 109 P CB 0.414 32.003 31.700 -0.185 0.000 0.787 110 A N -1.054 121.479 122.820 -0.478 0.000 2.320 110 A HA 0.689 5.009 4.320 0.000 0.000 0.334 110 A C -1.038 176.114 177.584 -0.720 0.000 1.147 110 A CA -0.339 51.461 52.037 -0.397 0.000 0.820 110 A CB 0.528 19.416 19.000 -0.186 0.000 1.218 110 A HN -0.060 nan 8.150 nan 0.000 0.482 111 F N 0.438 120.307 119.950 -0.135 0.000 2.547 111 F HA 0.282 4.809 4.527 0.000 0.000 0.316 111 F C -0.042 175.777 175.800 0.031 0.000 1.121 111 F CA -0.630 57.234 58.000 -0.226 0.000 0.911 111 F CB 2.082 40.877 39.000 -0.342 0.000 1.179 111 F HN 0.553 nan 8.300 nan 0.000 0.443 112 D N 5.075 125.737 120.400 0.437 0.000 2.344 112 D HA 0.168 4.808 4.640 0.000 0.000 0.253 112 D C -1.808 174.690 176.300 0.329 0.000 1.255 112 D CA -1.866 52.337 54.000 0.337 0.000 0.894 112 D CB 1.485 42.467 40.800 0.302 0.000 1.067 112 D HN 0.197 nan 8.370 nan 0.000 0.492 113 P HA -0.151 nan 4.420 nan 0.000 0.221 113 P C 0.666 178.037 177.300 0.117 0.000 1.141 113 P CA 1.026 64.211 63.100 0.142 0.000 0.794 113 P CB 0.375 32.129 31.700 0.089 0.000 0.764 114 A N -1.319 121.568 122.820 0.113 0.000 1.887 114 A HA 0.048 4.368 4.320 0.000 0.000 0.212 114 A C 1.047 178.661 177.584 0.052 0.000 1.198 114 A CA 0.451 52.529 52.037 0.068 0.000 0.628 114 A CB -0.934 18.096 19.000 0.051 0.000 0.847 114 A HN 0.077 nan 8.150 nan 0.000 0.449 115 L N 0.390 121.643 121.223 0.051 0.000 2.439 115 L HA 0.300 4.640 4.340 0.000 0.000 0.269 115 L C 0.626 177.466 176.870 -0.050 0.000 1.179 115 L CA -0.591 54.205 54.840 -0.074 0.000 0.828 115 L CB 0.275 42.176 42.059 -0.263 0.000 1.106 115 L HN 0.168 nan 8.230 nan 0.000 0.467 116 R N 1.998 122.439 120.500 -0.098 0.000 2.229 116 R HA 0.297 4.637 4.340 0.000 0.000 0.332 116 R C -1.277 174.990 176.300 -0.055 0.000 0.989 116 R CA -0.613 55.484 56.100 -0.005 0.000 0.842 116 R CB 0.558 30.857 30.300 -0.002 0.000 1.119 116 R HN 0.314 nan 8.270 nan 0.000 0.456 117 Y N 1.951 122.296 120.300 0.076 0.000 2.304 117 Y HA 0.281 4.831 4.550 0.000 0.000 0.328 117 Y C 0.984 176.936 175.900 0.086 0.000 1.123 117 Y CA -0.039 58.133 58.100 0.121 0.000 1.218 117 Y CB 1.090 39.677 38.460 0.211 0.000 1.207 117 Y HN 0.304 nan 8.280 nan 0.000 0.495 118 N N 2.604 121.443 118.700 0.232 0.000 2.623 118 N HA 0.312 5.052 4.740 0.000 0.000 0.256 118 N C -1.663 173.962 175.510 0.191 0.000 1.045 118 N CA -0.147 52.995 53.050 0.153 0.000 0.863 118 N CB 1.529 40.073 38.487 0.095 0.000 1.182 118 N HN 0.284 nan 8.380 nan 0.000 0.523 119 V N 1.688 121.701 119.914 0.165 0.000 2.539 119 V HA 0.478 4.598 4.120 0.000 0.000 0.292 119 V C 0.415 176.510 176.094 0.001 0.000 1.045 119 V CA -0.142 62.252 62.300 0.157 0.000 0.945 119 V CB 1.797 33.711 31.823 0.151 0.000 0.993 119 V HN 0.440 nan 8.190 nan 0.000 0.464 120 T N 3.766 118.381 114.554 0.103 0.000 2.881 120 T HA 0.454 4.804 4.350 0.000 0.000 0.291 120 T C -1.135 173.683 174.700 0.197 0.000 0.990 120 T CA -0.333 61.784 62.100 0.029 0.000 0.976 120 T CB 0.807 69.719 68.868 0.074 0.000 0.970 120 T HN 0.544 nan 8.240 nan 0.000 0.438 121 W N 2.018 123.199 121.300 -0.198 0.000 2.578 121 W HA 0.580 5.240 4.660 0.000 0.000 0.346 121 W C -0.899 175.442 176.519 -0.298 0.000 1.075 121 W CA -1.596 55.645 57.345 -0.173 0.000 1.233 121 W CB 0.551 29.880 29.460 -0.219 0.000 1.358 121 W HN 0.598 nan 8.180 nan 0.000 0.574 122 Y N 1.427 121.854 120.300 0.212 0.000 2.488 122 Y HA 0.406 4.956 4.550 0.000 0.000 0.330 122 Y C 0.152 176.178 175.900 0.209 0.000 1.013 122 Y CA -0.851 57.374 58.100 0.208 0.000 1.304 122 Y CB 0.892 39.452 38.460 0.167 0.000 1.098 122 Y HN 0.043 nan 8.280 nan 0.000 0.498 123 V N -0.632 119.421 119.914 0.231 0.000 3.019 123 V HA 0.483 4.603 4.120 0.000 0.000 0.317 123 V C 0.774 176.919 176.094 0.084 0.000 1.094 123 V CA -0.470 61.813 62.300 -0.028 0.000 1.000 123 V CB 1.718 33.503 31.823 -0.062 0.000 1.060 123 V HN 0.629 nan 8.190 nan 0.000 0.443 124 S N 0.276 115.895 115.700 -0.134 0.000 2.414 124 S HA 0.061 4.531 4.470 0.000 0.000 0.227 124 S C 0.815 175.479 174.600 0.106 0.000 1.022 124 S CA 0.638 58.910 58.200 0.120 0.000 0.958 124 S CB -0.308 62.881 63.200 -0.018 0.000 0.797 124 S HN 1.550 nan 8.310 nan 0.000 0.493 125 S N 0.988 116.699 115.700 0.018 0.000 2.556 125 S HA 0.647 5.117 4.470 0.000 0.000 0.271 125 S C -0.354 174.267 174.600 0.036 0.000 1.135 125 S CA -0.382 57.848 58.200 0.049 0.000 0.858 125 S CB 1.429 64.683 63.200 0.091 0.000 1.114 125 S HN 0.656 nan 8.310 nan 0.000 0.468 126 S N 1.598 117.365 115.700 0.112 0.000 2.569 126 S HA 0.387 4.857 4.470 0.000 0.000 0.274 126 S C -2.229 172.427 174.600 0.093 0.000 1.353 126 S CA -0.596 57.682 58.200 0.130 0.000 1.023 126 S CB -0.651 62.659 63.200 0.183 0.000 0.876 126 S HN 0.751 nan 8.310 nan 0.000 0.540 127 P HA 0.204 nan 4.420 nan 0.000 0.272 127 P C 0.451 177.834 177.300 0.139 0.000 1.230 127 P CA -0.671 62.479 63.100 0.082 0.000 0.788 127 P CB 0.133 31.919 31.700 0.143 0.000 0.949 128 C N -0.507 118.859 119.300 0.111 0.000 2.480 128 C HA 0.649 5.109 4.460 0.000 0.000 0.344 128 C C 2.305 177.393 174.990 0.163 0.000 1.380 128 C CA 0.136 59.294 59.018 0.232 0.000 2.386 128 C CB -0.558 27.319 27.740 0.229 0.000 2.210 128 C HN 0.693 nan 8.230 nan 0.000 0.640 129 A N 0.793 123.708 122.820 0.159 0.000 1.892 129 A HA 0.067 4.387 4.320 0.000 0.000 0.218 129 A C 2.380 180.005 177.584 0.068 0.000 1.188 129 A CA 2.954 55.053 52.037 0.103 0.000 0.631 129 A CB -1.489 17.563 19.000 0.088 0.000 0.822 129 A HN 1.602 nan 8.150 nan 0.000 0.447 130 A N -1.201 121.645 122.820 0.044 0.000 1.873 130 A HA -0.155 4.165 4.320 0.000 0.000 0.215 130 A C 2.328 179.919 177.584 0.012 0.000 1.186 130 A CA 1.654 53.695 52.037 0.007 0.000 0.616 130 A CB -1.305 17.671 19.000 -0.040 0.000 0.823 130 A HN 0.611 nan 8.150 nan 0.000 0.442 131 C N -0.957 118.348 119.300 0.009 0.000 2.425 131 C HA 0.038 4.498 4.460 0.000 0.000 0.277 131 C C 3.312 178.369 174.990 0.111 0.000 1.280 131 C CA 0.736 59.787 59.018 0.056 0.000 1.744 131 C CB -1.359 26.421 27.740 0.066 0.000 1.989 131 C HN 0.696 nan 8.230 nan 0.000 0.491 132 A N 0.667 123.547 122.820 0.101 0.000 1.908 132 A HA -0.221 4.099 4.320 0.000 0.000 0.218 132 A C 1.833 179.462 177.584 0.075 0.000 1.181 132 A CA 2.206 54.303 52.037 0.099 0.000 0.627 132 A CB -0.575 18.480 19.000 0.090 0.000 0.818 132 A HN 0.558 nan 8.150 nan 0.000 0.445 133 D N -0.417 120.018 120.400 0.058 0.000 2.097 133 D HA -0.134 4.506 4.640 0.000 0.000 0.195 133 D C 2.221 178.544 176.300 0.038 0.000 0.989 133 D CA 1.365 55.387 54.000 0.038 0.000 0.827 133 D CB -0.350 40.467 40.800 0.027 0.000 0.966 133 D HN 0.469 nan 8.370 nan 0.000 0.456 134 R N 0.471 121.007 120.500 0.060 0.000 2.096 134 R HA -0.103 4.237 4.340 0.000 0.000 0.240 134 R C 2.622 178.969 176.300 0.078 0.000 1.139 134 R CA 0.960 57.105 56.100 0.075 0.000 0.952 134 R CB -0.459 29.916 30.300 0.125 0.000 0.854 134 R HN 0.244 nan 8.270 nan 0.000 0.436 135 I N 0.581 121.236 120.570 0.143 0.000 2.163 135 I HA -0.313 3.857 4.170 0.000 0.000 0.243 135 I C 2.310 178.419 176.117 -0.012 0.000 1.085 135 I CA 1.502 62.887 61.300 0.140 0.000 1.347 135 I CB -0.340 37.774 38.000 0.190 0.000 1.044 135 I HN 0.140 nan 8.210 nan 0.000 0.408 136 I N 0.602 121.171 120.570 -0.002 0.000 2.226 136 I HA -0.290 3.880 4.170 0.000 0.000 0.245 136 I C 2.505 178.584 176.117 -0.064 0.000 1.100 136 I CA 1.485 62.765 61.300 -0.034 0.000 1.374 136 I CB -0.379 37.614 38.000 -0.011 0.000 1.057 136 I HN 0.179 nan 8.210 nan 0.000 0.413 137 K N 0.066 120.434 120.400 -0.053 0.000 2.097 137 K HA -0.120 4.200 4.320 0.000 0.000 0.206 137 K C 2.097 178.626 176.600 -0.119 0.000 1.049 137 K CA 1.752 58.000 56.287 -0.066 0.000 0.933 137 K CB -0.345 32.132 32.500 -0.040 0.000 0.717 137 K HN 0.325 nan 8.250 nan 0.000 0.442 138 T N 2.092 116.537 114.554 -0.181 0.000 2.770 138 T HA -0.041 4.309 4.350 0.000 0.000 0.263 138 T C 1.896 176.394 174.700 -0.336 0.000 1.039 138 T CA 0.811 62.720 62.100 -0.319 0.000 1.142 138 T CB -0.142 68.351 68.868 -0.625 0.000 0.868 138 T HN 0.099 nan 8.240 nan 0.000 0.435 139 L N 1.093 122.145 121.223 -0.284 0.000 2.191 139 L HA -0.108 4.232 4.340 0.000 0.000 0.212 139 L C 2.803 179.565 176.870 -0.180 0.000 1.103 139 L CA 0.974 55.673 54.840 -0.235 0.000 0.769 139 L CB -0.439 41.524 42.059 -0.160 0.000 0.908 139 L HN 0.306 nan 8.230 nan 0.000 0.438 140 S N -0.313 115.300 115.700 -0.145 0.000 2.371 140 S HA -0.145 4.325 4.470 0.000 0.000 0.224 140 S C 1.960 176.493 174.600 -0.112 0.000 1.029 140 S CA 0.985 59.122 58.200 -0.106 0.000 0.978 140 S CB 0.118 63.272 63.200 -0.078 0.000 0.833 140 S HN 0.329 nan 8.310 nan 0.000 0.466 141 K N 0.606 120.925 120.400 -0.134 0.000 1.973 141 K HA -0.035 4.285 4.320 0.000 0.000 0.210 141 K C 0.898 177.409 176.600 -0.148 0.000 1.045 141 K CA 1.455 57.669 56.287 -0.121 0.000 0.937 141 K CB -0.648 31.782 32.500 -0.116 0.000 0.721 141 K HN 0.549 nan 8.250 nan 0.000 0.438 142 T N 0.336 114.745 114.554 -0.241 0.000 2.723 142 T HA 0.246 4.596 4.350 0.000 0.000 0.297 142 T C 0.275 174.830 174.700 -0.242 0.000 0.925 142 T CA -0.603 61.319 62.100 -0.296 0.000 1.030 142 T CB 1.197 69.688 68.868 -0.628 0.000 0.905 142 T HN -0.045 nan 8.240 nan 0.000 0.502 143 K N 2.476 122.788 120.400 -0.146 0.000 2.400 143 K HA 0.070 4.390 4.320 0.000 0.000 0.194 143 K C 1.793 178.345 176.600 -0.079 0.000 1.033 143 K CA 0.670 56.896 56.287 -0.102 0.000 1.021 143 K CB -0.043 32.419 32.500 -0.063 0.000 0.808 143 K HN 0.894 nan 8.250 nan 0.000 0.505 144 N N 0.356 119.010 118.700 -0.076 0.000 2.322 144 N HA 0.011 4.752 4.740 0.000 0.000 0.194 144 N C -0.291 175.234 175.510 0.024 0.000 1.126 144 N CA -0.239 52.813 53.050 0.004 0.000 0.845 144 N CB 0.189 38.724 38.487 0.081 0.000 0.976 144 N HN -0.020 nan 8.380 nan 0.000 0.475 145 L N 0.691 121.846 121.223 -0.114 0.000 2.322 145 L HA 0.521 4.861 4.340 0.000 0.000 0.281 145 L C -0.830 175.996 176.870 -0.075 0.000 1.014 145 L CA -0.720 54.047 54.840 -0.122 0.000 0.815 145 L CB 1.487 43.284 42.059 -0.436 0.000 1.247 145 L HN -0.026 nan 8.230 nan 0.000 0.421 146 R N 3.687 124.185 120.500 -0.005 0.000 2.476 146 R HA 0.686 5.026 4.340 0.000 0.000 0.305 146 R C -1.735 174.539 176.300 -0.043 0.000 0.965 146 R CA -0.479 55.603 56.100 -0.029 0.000 0.867 146 R CB 1.474 31.770 30.300 -0.006 0.000 1.176 146 R HN 0.670 nan 8.270 nan 0.000 0.447 147 L N 4.498 125.656 121.223 -0.108 0.000 2.334 147 L HA 0.667 5.007 4.340 0.000 0.000 0.276 147 L C -1.736 175.008 176.870 -0.211 0.000 1.014 147 L CA -0.887 53.826 54.840 -0.212 0.000 0.815 147 L CB 1.726 43.597 42.059 -0.314 0.000 1.268 147 L HN 0.623 nan 8.230 nan 0.000 0.428 148 L N 6.097 127.166 121.223 -0.258 0.000 2.406 148 L HA 0.615 4.955 4.340 0.000 0.000 0.270 148 L C -1.439 175.298 176.870 -0.221 0.000 0.982 148 L CA -0.139 54.588 54.840 -0.189 0.000 0.843 148 L CB 1.239 43.220 42.059 -0.130 0.000 1.225 148 L HN 0.520 nan 8.230 nan 0.000 0.412 149 I N 6.174 126.652 120.570 -0.153 0.000 2.339 149 I HA 0.327 4.497 4.170 0.000 0.000 0.290 149 I C -0.609 175.480 176.117 -0.048 0.000 0.994 149 I CA -0.512 60.752 61.300 -0.058 0.000 1.191 149 I CB 1.432 39.445 38.000 0.021 0.000 1.343 149 I HN 0.484 nan 8.210 nan 0.000 0.458 150 L N 7.775 128.942 121.223 -0.093 0.000 2.297 150 L HA 0.366 4.706 4.340 0.000 0.000 0.277 150 L C 0.061 176.944 176.870 0.022 0.000 1.040 150 L CA -0.776 54.009 54.840 -0.092 0.000 0.867 150 L CB 1.080 42.965 42.059 -0.291 0.000 1.244 150 L HN 0.451 nan 8.230 nan 0.000 0.433 151 V N -0.246 119.708 119.914 0.066 0.000 2.743 151 V HA 0.574 4.694 4.120 0.000 0.000 0.301 151 V C 1.091 177.257 176.094 0.121 0.000 1.057 151 V CA -0.036 62.324 62.300 0.100 0.000 1.006 151 V CB 1.463 33.336 31.823 0.083 0.000 1.024 151 V HN 0.683 nan 8.190 nan 0.000 0.473 152 G N 3.306 112.214 108.800 0.179 0.000 2.464 152 G HA2 0.195 4.155 3.960 0.000 0.000 0.217 152 G HA3 0.195 4.155 3.960 0.000 0.000 0.217 152 G C 0.639 175.632 174.900 0.155 0.000 1.138 152 G CA 0.488 45.765 45.100 0.294 0.000 0.793 152 G HN 1.128 nan 8.290 nan 0.000 0.539 153 R N -2.208 118.250 120.500 -0.071 0.000 2.728 153 R HA 0.523 4.863 4.340 0.000 0.000 0.274 153 R C -2.046 173.999 176.300 -0.425 0.000 1.030 153 R CA -1.045 54.688 56.100 -0.611 0.000 0.876 153 R CB 0.387 30.349 30.300 -0.563 0.000 1.259 153 R HN -0.095 nan 8.270 nan 0.000 0.468 154 L N 2.030 122.861 121.223 -0.653 0.000 2.281 154 L HA 0.361 4.701 4.340 0.000 0.000 0.285 154 L C -0.690 176.364 176.870 0.307 0.000 1.074 154 L CA -0.380 54.508 54.840 0.080 0.000 0.817 154 L CB 0.600 42.882 42.059 0.370 0.000 1.168 154 L HN 0.558 nan 8.230 nan 0.000 0.434 155 F N 6.615 126.651 119.950 0.143 0.000 2.468 155 F HA 0.223 4.751 4.527 0.000 0.000 0.356 155 F C 0.785 176.695 175.800 0.183 0.000 1.167 155 F CA -0.350 57.736 58.000 0.143 0.000 1.135 155 F CB -0.233 38.823 39.000 0.094 0.000 1.197 155 F HN 0.599 nan 8.300 nan 0.000 0.569 156 M N 7.269 126.759 119.600 -0.183 0.000 2.350 156 M HA -0.292 4.188 4.480 0.000 0.000 0.190 156 M C 0.756 177.028 176.300 -0.047 0.000 0.710 156 M CA 0.668 55.816 55.300 -0.252 0.000 0.495 156 M CB -0.849 31.433 32.600 -0.529 0.000 1.136 156 M HN 0.859 nan 8.290 nan 0.000 0.901 157 W N -0.383 120.952 121.300 0.058 0.000 2.468 157 W HA -0.087 4.573 4.660 0.000 0.000 0.262 157 W C 1.001 177.543 176.519 0.039 0.000 1.241 157 W CA 1.363 58.757 57.345 0.082 0.000 1.232 157 W CB -0.765 28.781 29.460 0.144 0.000 1.124 157 W HN 0.526 nan 8.180 nan 0.000 0.597 158 E N 1.002 120.777 120.200 -0.708 0.000 2.208 158 E HA -0.094 4.256 4.350 0.000 0.000 0.193 158 E C 0.248 176.684 176.600 -0.272 0.000 0.988 158 E CA 0.557 56.552 56.400 -0.675 0.000 0.828 158 E CB -0.179 29.049 29.700 -0.787 0.000 0.763 158 E HN 0.324 nan 8.360 nan 0.000 0.478 159 E N 1.832 121.919 120.200 -0.187 0.000 2.366 159 E HA -0.036 4.315 4.350 0.000 0.000 0.266 159 E C -1.637 174.943 176.600 -0.032 0.000 1.015 159 E CA -1.339 55.002 56.400 -0.097 0.000 0.906 159 E CB 0.829 30.485 29.700 -0.074 0.000 0.979 159 E HN 0.083 nan 8.360 nan 0.000 0.443 160 P HA -0.152 nan 4.420 nan 0.000 0.221 160 P C 0.369 177.681 177.300 0.021 0.000 1.150 160 P CA 1.135 64.238 63.100 0.004 0.000 0.800 160 P CB 0.421 32.119 31.700 -0.004 0.000 0.787 161 E N -0.218 119.993 120.200 0.017 0.000 2.106 161 E HA -0.082 4.268 4.350 0.000 0.000 0.192 161 E C 2.148 178.780 176.600 0.054 0.000 0.984 161 E CA 0.805 57.224 56.400 0.031 0.000 0.806 161 E CB -0.669 29.048 29.700 0.028 0.000 0.750 161 E HN 0.188 nan 8.360 nan 0.000 0.458 162 I N 1.138 121.745 120.570 0.062 0.000 2.286 162 I HA -0.207 3.963 4.170 0.000 0.000 0.245 162 I C 2.050 178.232 176.117 0.109 0.000 1.104 162 I CA 1.363 62.725 61.300 0.102 0.000 1.397 162 I CB -1.058 37.009 38.000 0.110 0.000 1.072 162 I HN 0.219 nan 8.210 nan 0.000 0.417 163 Q N 0.587 120.445 119.800 0.096 0.000 2.170 163 Q HA -0.130 4.211 4.340 0.000 0.000 0.203 163 Q C 2.347 178.391 176.000 0.074 0.000 0.976 163 Q CA 1.649 57.512 55.803 0.100 0.000 0.858 163 Q CB -0.182 28.612 28.738 0.093 0.000 0.907 163 Q HN 0.521 nan 8.270 nan 0.000 0.433 164 A N 1.184 124.040 122.820 0.061 0.000 1.929 164 A HA -0.018 4.302 4.320 0.000 0.000 0.216 164 A C 2.302 179.916 177.584 0.051 0.000 1.176 164 A CA 1.357 53.422 52.037 0.048 0.000 0.628 164 A CB -0.543 18.480 19.000 0.038 0.000 0.816 164 A HN 0.372 nan 8.150 nan 0.000 0.444 165 A N -0.001 122.858 122.820 0.065 0.000 1.855 165 A HA -0.010 4.310 4.320 0.000 0.000 0.215 165 A C 2.147 179.773 177.584 0.069 0.000 1.191 165 A CA 1.385 53.463 52.037 0.069 0.000 0.613 165 A CB -0.683 18.371 19.000 0.090 0.000 0.829 165 A HN 0.446 nan 8.150 nan 0.000 0.442 166 L N -0.537 120.736 121.223 0.083 0.000 2.013 166 L HA -0.276 4.064 4.340 0.000 0.000 0.212 166 L C 2.648 179.549 176.870 0.052 0.000 1.073 166 L CA 2.042 56.928 54.840 0.077 0.000 0.753 166 L CB -0.524 41.592 42.059 0.094 0.000 0.890 166 L HN 0.404 nan 8.230 nan 0.000 0.432 167 K N 0.136 120.564 120.400 0.047 0.000 2.025 167 K HA -0.175 4.145 4.320 0.000 0.000 0.207 167 K C 2.133 178.747 176.600 0.023 0.000 1.049 167 K CA 1.311 57.617 56.287 0.032 0.000 0.933 167 K CB -0.107 32.411 32.500 0.030 0.000 0.714 167 K HN 0.240 nan 8.250 nan 0.000 0.438 168 K N 0.613 121.029 120.400 0.026 0.000 2.211 168 K HA -0.110 4.210 4.320 0.000 0.000 0.203 168 K C 1.993 178.601 176.600 0.012 0.000 1.050 168 K CA 0.635 56.932 56.287 0.017 0.000 0.945 168 K CB -0.052 32.460 32.500 0.020 0.000 0.732 168 K HN -0.022 nan 8.250 nan 0.000 0.451 169 L N 1.751 122.986 121.223 0.020 0.000 2.056 169 L HA -0.162 4.178 4.340 0.000 0.000 0.207 169 L C 2.243 179.112 176.870 -0.002 0.000 1.078 169 L CA 1.727 56.575 54.840 0.013 0.000 0.749 169 L CB -0.284 41.793 42.059 0.030 0.000 0.901 169 L HN 0.037 nan 8.230 nan 0.000 0.433 170 K N -0.984 119.417 120.400 0.003 0.000 2.148 170 K HA -0.157 4.163 4.320 0.000 0.000 0.204 170 K C 1.807 178.401 176.600 -0.010 0.000 1.050 170 K CA 1.044 57.328 56.287 -0.005 0.000 0.942 170 K CB 0.069 32.570 32.500 0.002 0.000 0.724 170 K HN 0.259 nan 8.250 nan 0.000 0.446 171 E N 0.623 120.819 120.200 -0.006 0.000 2.077 171 E HA -0.162 4.188 4.350 0.000 0.000 0.193 171 E C 1.856 178.445 176.600 -0.019 0.000 0.989 171 E CA 1.285 57.679 56.400 -0.010 0.000 0.800 171 E CB -0.298 29.398 29.700 -0.005 0.000 0.746 171 E HN 0.442 nan 8.360 nan 0.000 0.452 172 A N 0.080 122.886 122.820 -0.023 0.000 2.248 172 A HA 0.157 4.477 4.320 0.000 0.000 0.210 172 A C 1.692 179.249 177.584 -0.046 0.000 1.174 172 A CA 1.339 53.355 52.037 -0.036 0.000 0.750 172 A CB -0.422 18.554 19.000 -0.040 0.000 0.780 172 A HN 0.330 nan 8.150 nan 0.000 0.478 173 G N -2.323 106.454 108.800 -0.038 0.000 2.141 173 G HA2 -0.232 3.728 3.960 0.000 0.000 0.231 173 G HA3 -0.232 3.728 3.960 0.000 0.000 0.231 173 G C 0.301 175.170 174.900 -0.051 0.000 0.984 173 G CA 0.108 45.183 45.100 -0.042 0.000 0.660 173 G HN 1.095 nan 8.290 nan 0.000 0.525 174 C N 1.710 120.979 119.300 -0.052 0.000 2.527 174 C HA 0.681 5.141 4.460 0.000 0.000 0.396 174 C C 0.518 175.476 174.990 -0.053 0.000 1.289 174 C CA -0.898 58.080 59.018 -0.068 0.000 2.047 174 C CB 0.353 28.052 27.740 -0.068 0.000 2.568 174 C HN 0.321 nan 8.230 nan 0.000 0.573 175 K N 6.181 126.541 120.400 -0.066 0.000 2.234 175 K HA 0.518 4.839 4.320 0.000 0.000 0.277 175 K C -0.777 175.795 176.600 -0.046 0.000 1.038 175 K CA 0.049 56.307 56.287 -0.048 0.000 0.888 175 K CB 1.177 33.647 32.500 -0.050 0.000 1.091 175 K HN 0.691 nan 8.250 nan 0.000 0.467 176 L N 3.542 124.753 121.223 -0.018 0.000 2.329 176 L HA 0.569 4.909 4.340 0.000 0.000 0.279 176 L C 0.221 177.100 176.870 0.015 0.000 1.014 176 L CA -0.733 54.107 54.840 0.000 0.000 0.814 176 L CB 1.561 43.633 42.059 0.023 0.000 1.257 176 L HN 0.371 nan 8.230 nan 0.000 0.424 177 R N 2.774 123.289 120.500 0.025 0.000 2.707 177 R HA 0.549 4.889 4.340 0.000 0.000 0.272 177 R C -1.419 174.941 176.300 0.099 0.000 1.011 177 R CA -1.006 55.131 56.100 0.060 0.000 0.893 177 R CB 2.623 32.952 30.300 0.049 0.000 1.233 177 R HN 0.369 nan 8.270 nan 0.000 0.464 178 I N 2.986 123.664 120.570 0.179 0.000 2.371 178 I HA 0.203 4.373 4.170 0.000 0.000 0.290 178 I C 0.901 177.209 176.117 0.318 0.000 1.028 178 I CA -0.270 61.181 61.300 0.253 0.000 1.345 178 I CB 0.769 38.946 38.000 0.294 0.000 1.407 178 I HN 0.574 nan 8.210 nan 0.000 0.501 179 M N 6.306 126.028 119.600 0.203 0.000 2.327 179 M HA 0.004 4.484 4.480 0.000 0.000 0.353 179 M C 0.569 176.980 176.300 0.185 0.000 1.539 179 M CA 0.680 56.023 55.300 0.073 0.000 1.039 179 M CB -0.145 32.305 32.600 -0.250 0.000 1.967 179 M HN 0.406 nan 8.290 nan 0.000 0.459 180 K N 4.361 124.705 120.400 -0.094 0.000 2.107 180 K HA 0.239 4.560 4.320 0.000 0.000 0.251 180 K C -1.835 174.704 176.600 -0.101 0.000 1.012 180 K CA -1.710 54.299 56.287 -0.463 0.000 0.920 180 K CB 0.151 32.232 32.500 -0.698 0.000 1.033 180 K HN 0.251 nan 8.250 nan 0.000 0.478 181 P HA -0.203 nan 4.420 nan 0.000 0.216 181 P C 0.780 177.998 177.300 -0.136 0.000 1.150 181 P CA 1.431 64.461 63.100 -0.117 0.000 0.843 181 P CB 0.244 31.815 31.700 -0.214 0.000 0.787 182 Q N -0.767 118.929 119.800 -0.173 0.000 2.170 182 Q HA -0.153 4.187 4.340 0.000 0.000 0.203 182 Q C 1.801 177.735 176.000 -0.110 0.000 0.976 182 Q CA 1.373 57.077 55.803 -0.165 0.000 0.858 182 Q CB -1.020 27.633 28.738 -0.142 0.000 0.907 182 Q HN 0.345 nan 8.270 nan 0.000 0.433 183 D N -0.557 119.797 120.400 -0.076 0.000 2.097 183 D HA -0.122 4.518 4.640 0.000 0.000 0.197 183 D C 1.554 177.785 176.300 -0.115 0.000 0.984 183 D CA 0.932 54.915 54.000 -0.029 0.000 0.826 183 D CB -0.213 40.554 40.800 -0.055 0.000 0.973 183 D HN 0.245 nan 8.370 nan 0.000 0.460 184 F N 1.445 121.259 119.950 -0.225 0.000 2.171 184 F HA -0.109 4.418 4.527 0.000 0.000 0.300 184 F C 2.493 178.129 175.800 -0.274 0.000 1.090 184 F CA 0.984 58.753 58.000 -0.386 0.000 1.293 184 F CB -0.245 38.472 39.000 -0.470 0.000 1.013 184 F HN -0.030 nan 8.300 nan 0.000 0.486 185 E N -0.789 119.104 120.200 -0.512 0.000 2.152 185 E HA -0.258 4.092 4.350 0.000 0.000 0.192 185 E C 2.131 178.639 176.600 -0.153 0.000 0.983 185 E CA 0.890 56.733 56.400 -0.929 0.000 0.818 185 E CB -0.312 28.745 29.700 -1.072 0.000 0.758 185 E HN 0.526 nan 8.360 nan 0.000 0.467 186 Y N 0.605 120.811 120.300 -0.156 0.000 2.163 186 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 186 Y C 2.029 177.952 175.900 0.039 0.000 1.136 186 Y CA 1.446 59.517 58.100 -0.047 0.000 1.147 186 Y CB -0.270 38.160 38.460 -0.049 0.000 0.987 186 Y HN -0.112 nan 8.280 nan 0.000 0.509 187 V N 0.133 120.033 119.914 -0.022 0.000 2.515 187 V HA -0.285 3.835 4.120 0.000 0.000 0.250 187 V C 2.210 178.449 176.094 0.241 0.000 1.058 187 V CA 1.835 64.107 62.300 -0.047 0.000 1.064 187 V CB -0.876 30.868 31.823 -0.132 0.000 0.675 187 V HN 0.741 nan 8.190 nan 0.000 0.461 188 W N 0.776 122.202 121.300 0.211 0.000 2.418 188 W HA -0.123 4.537 4.660 0.000 0.000 0.292 188 W C 1.849 178.402 176.519 0.057 0.000 1.213 188 W CA 1.252 58.733 57.345 0.226 0.000 1.283 188 W CB 0.049 29.860 29.460 0.585 0.000 1.119 188 W HN 0.314 nan 8.180 nan 0.000 0.542 189 Q N -0.502 119.346 119.800 0.079 0.000 2.319 189 Q HA 0.032 4.372 4.340 0.000 0.000 0.202 189 Q C 0.851 176.729 176.000 -0.205 0.000 0.896 189 Q CA 0.273 56.032 55.803 -0.073 0.000 0.942 189 Q CB 0.262 29.031 28.738 0.052 0.000 1.083 189 Q HN 0.236 nan 8.270 nan 0.000 0.510 190 N N -1.338 117.210 118.700 -0.253 0.000 2.145 190 N HA 0.137 4.877 4.740 0.000 0.000 0.219 190 N C 0.100 175.302 175.510 -0.514 0.000 1.266 190 N CA 0.319 53.124 53.050 -0.408 0.000 0.902 190 N CB 0.698 38.786 38.487 -0.665 0.000 1.078 190 N HN 0.112 nan 8.380 nan 0.000 0.513 191 F N 0.324 120.072 119.950 -0.337 0.000 2.658 191 F HA 0.286 4.813 4.527 0.000 0.000 0.293 191 F C 0.814 176.379 175.800 -0.390 0.000 0.986 191 F CA 0.028 57.848 58.000 -0.299 0.000 1.182 191 F CB 0.389 39.267 39.000 -0.203 0.000 0.965 191 F HN -0.322 nan 8.300 nan 0.000 0.659 192 V N 2.031 121.742 119.914 -0.339 0.000 2.455 192 V HA 0.062 4.183 4.120 0.000 0.000 0.273 192 V C 0.221 175.966 176.094 -0.582 0.000 1.045 192 V CA -0.729 61.181 62.300 -0.651 0.000 0.976 192 V CB 0.873 31.939 31.823 -1.261 0.000 0.993 192 V HN 0.124 nan 8.190 nan 0.000 0.475 193 E N 4.327 124.266 120.200 -0.434 0.000 2.265 193 E HA 0.071 4.421 4.350 0.000 0.000 0.272 193 E C -0.242 176.161 176.600 -0.328 0.000 1.067 193 E CA -0.473 55.736 56.400 -0.318 0.000 0.900 193 E CB 0.440 30.012 29.700 -0.213 0.000 1.017 193 E HN 0.544 nan 8.360 nan 0.000 0.431 194 Q N 3.004 122.632 119.800 -0.287 0.000 2.297 194 Q HA -0.015 4.325 4.340 0.000 0.000 0.267 194 Q C 0.291 176.214 176.000 -0.129 0.000 1.006 194 Q CA 0.166 55.843 55.803 -0.209 0.000 0.896 194 Q CB 1.222 29.872 28.738 -0.147 0.000 1.186 194 Q HN 0.532 nan 8.270 nan 0.000 0.392 195 E N 2.067 122.210 120.200 -0.094 0.000 2.152 195 E HA -0.116 4.234 4.350 0.000 0.000 0.192 195 E C 1.163 177.739 176.600 -0.039 0.000 0.983 195 E CA 1.486 57.850 56.400 -0.060 0.000 0.818 195 E CB 0.283 29.959 29.700 -0.039 0.000 0.758 195 E HN 0.758 nan 8.360 nan 0.000 0.467 196 E N 0.315 120.498 120.200 -0.029 0.000 2.423 196 E HA 0.476 4.827 4.350 0.000 0.000 0.198 196 E C 1.052 177.640 176.600 -0.020 0.000 1.038 196 E CA 0.415 56.805 56.400 -0.017 0.000 1.011 196 E CB -1.026 28.674 29.700 -0.001 0.000 1.118 196 E HN 0.239 nan 8.360 nan 0.000 0.451 197 G N 0.173 108.951 108.800 -0.036 0.000 2.629 197 G HA2 -0.200 3.760 3.960 0.000 0.000 0.313 197 G HA3 -0.200 3.760 3.960 0.000 0.000 0.313 197 G C 1.001 175.882 174.900 -0.031 0.000 1.217 197 G CA 0.956 46.032 45.100 -0.039 0.000 0.994 197 G HN 1.580 nan 8.290 nan 0.000 0.549 198 E N 0.457 120.646 120.200 -0.019 0.000 2.201 198 E HA 0.702 5.052 4.350 0.000 0.000 0.272 198 E C 0.513 177.118 176.600 0.009 0.000 1.228 198 E CA 0.974 57.371 56.400 -0.006 0.000 1.305 198 E CB -0.353 29.343 29.700 -0.008 0.000 1.381 198 E HN 2.250 nan 8.360 nan 0.000 0.475 199 S N -0.065 115.645 115.700 0.017 0.000 2.486 199 S HA 0.647 5.117 4.470 0.000 0.000 0.144 199 S C 0.159 174.787 174.600 0.046 0.000 1.542 199 S CA 0.256 58.472 58.200 0.027 0.000 1.262 199 S CB -0.136 63.074 63.200 0.017 0.000 1.462 199 S HN 1.160 nan 8.310 nan 0.000 0.381 200 K N -0.354 120.087 120.400 0.069 0.000 2.688 200 K HA 0.897 5.217 4.320 0.000 0.000 0.270 200 K C -0.196 176.495 176.600 0.151 0.000 1.013 200 K CA 0.014 56.367 56.287 0.110 0.000 0.924 200 K CB -0.057 32.527 32.500 0.141 0.000 1.378 200 K HN 1.639 nan 8.250 nan 0.000 0.402 201 A N 0.881 123.791 122.820 0.150 0.000 3.699 201 A HA 0.990 5.310 4.320 0.000 0.000 0.167 201 A C -0.482 177.274 177.584 0.286 0.000 1.780 201 A CA 0.162 52.308 52.037 0.182 0.000 1.483 201 A CB 0.342 19.413 19.000 0.119 0.000 1.720 201 A HN 1.767 nan 8.150 nan 0.000 0.671 202 F N -0.796 119.170 119.950 0.026 0.000 2.573 202 F HA 0.529 5.056 4.527 0.000 0.000 0.316 202 F C -0.695 175.035 175.800 -0.118 0.000 1.148 202 F CA -0.523 57.438 58.000 -0.065 0.000 0.940 202 F CB 2.105 41.080 39.000 -0.041 0.000 1.214 202 F HN 0.442 nan 8.300 nan 0.000 0.448 203 Q N 8.588 127.904 119.800 -0.806 0.000 2.466 203 Q HA 0.455 4.795 4.340 0.000 0.000 0.242 203 Q C -2.812 172.767 176.000 -0.702 0.000 1.046 203 Q CA -2.308 53.170 55.803 -0.540 0.000 0.841 203 Q CB 1.081 29.612 28.738 -0.345 0.000 1.193 203 Q HN 0.309 nan 8.270 nan 0.000 0.508 204 P HA 0.143 nan 4.420 nan 0.000 0.274 204 P C -0.917 176.205 177.300 -0.296 0.000 1.246 204 P CA -0.356 62.414 63.100 -0.549 0.000 0.795 204 P CB 0.490 31.979 31.700 -0.351 0.000 1.006 205 W N -0.102 121.076 121.300 -0.203 0.000 2.359 205 W HA 0.502 5.162 4.660 0.000 0.000 0.344 205 W C 1.602 178.050 176.519 -0.119 0.000 1.170 205 W CA -0.795 56.449 57.345 -0.168 0.000 1.296 205 W CB -0.168 29.181 29.460 -0.186 0.000 1.197 205 W HN 0.516 nan 8.180 nan 0.000 0.618 206 E N 0.588 120.852 120.200 0.106 0.000 2.086 206 E HA -0.344 4.006 4.350 0.000 0.000 0.200 206 E C 1.285 177.901 176.600 0.026 0.000 1.012 206 E CA 2.001 58.422 56.400 0.034 0.000 0.812 206 E CB -0.135 29.590 29.700 0.040 0.000 0.743 206 E HN 0.632 nan 8.360 nan 0.000 0.453 207 D N 0.069 120.529 120.400 0.101 0.000 2.460 207 D HA -0.038 4.602 4.640 0.000 0.000 0.229 207 D C 1.516 177.867 176.300 0.085 0.000 1.170 207 D CA -0.175 53.877 54.000 0.087 0.000 0.827 207 D CB -0.255 40.600 40.800 0.092 0.000 0.973 207 D HN 0.355 nan 8.370 nan 0.000 0.496 208 I N -0.276 120.230 120.570 -0.106 0.000 2.394 208 I HA -0.236 3.934 4.170 0.000 0.000 0.251 208 I C 2.259 178.324 176.117 -0.087 0.000 1.136 208 I CA 1.045 62.146 61.300 -0.332 0.000 1.425 208 I CB 0.253 37.708 38.000 -0.908 0.000 1.079 208 I HN 0.036 nan 8.210 nan 0.000 0.425 209 Q N 0.293 120.079 119.800 -0.024 0.000 2.165 209 Q HA -0.154 4.187 4.340 0.000 0.000 0.197 209 Q C 1.940 178.036 176.000 0.161 0.000 0.952 209 Q CA 0.926 56.785 55.803 0.094 0.000 0.848 209 Q CB 0.094 28.863 28.738 0.051 0.000 0.931 209 Q HN 0.549 nan 8.270 nan 0.000 0.470 210 E N 0.526 120.783 120.200 0.096 0.000 2.118 210 E HA -0.206 4.144 4.350 0.000 0.000 0.195 210 E C 1.816 178.494 176.600 0.129 0.000 0.992 210 E CA 0.796 57.246 56.400 0.085 0.000 0.804 210 E CB -0.116 29.606 29.700 0.036 0.000 0.741 210 E HN 0.334 nan 8.360 nan 0.000 0.458 211 N N 0.611 119.418 118.700 0.180 0.000 2.058 211 N HA -0.149 4.591 4.740 0.000 0.000 0.191 211 N C 1.743 177.502 175.510 0.414 0.000 1.037 211 N CA 0.961 54.193 53.050 0.304 0.000 0.848 211 N CB -0.320 38.362 38.487 0.325 0.000 1.021 211 N HN 0.104 nan 8.380 nan 0.000 0.422 212 F N 2.151 122.242 119.950 0.235 0.000 2.046 212 F HA -0.134 4.393 4.527 0.000 0.000 0.297 212 F C 2.241 178.138 175.800 0.161 0.000 1.123 212 F CA 1.262 59.391 58.000 0.215 0.000 1.199 212 F CB -0.777 38.308 39.000 0.142 0.000 0.972 212 F HN -0.045 nan 8.300 nan 0.000 0.474 213 L N -0.958 120.145 121.223 -0.201 0.000 2.042 213 L HA -0.265 4.075 4.340 0.000 0.000 0.210 213 L C 2.451 179.173 176.870 -0.246 0.000 1.076 213 L CA 1.946 56.593 54.840 -0.322 0.000 0.749 213 L CB -1.201 40.824 42.059 -0.056 0.000 0.893 213 L HN 0.299 nan 8.230 nan 0.000 0.432 214 Y N -0.231 119.923 120.300 -0.244 0.000 2.097 214 Y HA -0.332 4.218 4.550 0.000 0.000 0.282 214 Y C 2.358 177.957 175.900 -0.502 0.000 1.152 214 Y CA 1.759 59.641 58.100 -0.362 0.000 1.136 214 Y CB -0.491 37.733 38.460 -0.394 0.000 0.975 214 Y HN 0.038 nan 8.280 nan 0.000 0.498 215 Y N 0.242 120.462 120.300 -0.134 0.000 2.561 215 Y HA -0.085 4.465 4.550 0.000 0.000 0.291 215 Y C 2.473 178.189 175.900 -0.307 0.000 1.141 215 Y CA 1.143 59.093 58.100 -0.250 0.000 1.303 215 Y CB -0.230 38.222 38.460 -0.014 0.000 1.015 215 Y HN 0.326 nan 8.280 nan 0.000 0.547 216 E N 0.645 120.673 120.200 -0.287 0.000 2.107 216 E HA -0.206 4.144 4.350 0.000 0.000 0.191 216 E C 2.141 178.576 176.600 -0.274 0.000 0.982 216 E CA 0.884 57.088 56.400 -0.328 0.000 0.809 216 E CB 0.002 29.319 29.700 -0.638 0.000 0.756 216 E HN 0.397 nan 8.360 nan 0.000 0.459 217 E N 0.570 120.565 120.200 -0.343 0.000 2.077 217 E HA -0.205 4.145 4.350 0.000 0.000 0.193 217 E C 1.838 178.249 176.600 -0.315 0.000 0.989 217 E CA 1.006 57.220 56.400 -0.311 0.000 0.800 217 E CB 0.159 29.647 29.700 -0.354 0.000 0.746 217 E HN 0.132 nan 8.360 nan 0.000 0.452 218 K N 0.843 120.972 120.400 -0.453 0.000 1.973 218 K HA -0.179 4.141 4.320 0.000 0.000 0.212 218 K C 2.342 178.830 176.600 -0.187 0.000 1.047 218 K CA 0.673 56.697 56.287 -0.438 0.000 0.937 218 K CB -1.244 30.813 32.500 -0.737 0.000 0.721 218 K HN 0.157 nan 8.250 nan 0.000 0.440 219 L N 1.409 122.559 121.223 -0.122 0.000 2.137 219 L HA -0.207 4.133 4.340 0.000 0.000 0.213 219 L C 2.246 179.095 176.870 -0.036 0.000 1.085 219 L CA 1.985 56.808 54.840 -0.029 0.000 0.760 219 L CB -0.746 41.314 42.059 0.002 0.000 0.893 219 L HN 0.264 nan 8.230 nan 0.000 0.434 220 A N -0.808 121.968 122.820 -0.074 0.000 1.845 220 A HA -0.222 4.098 4.320 0.000 0.000 0.215 220 A C 2.031 179.587 177.584 -0.046 0.000 1.195 220 A CA 1.829 53.830 52.037 -0.060 0.000 0.616 220 A CB -0.923 18.026 19.000 -0.085 0.000 0.832 220 A HN 0.527 nan 8.150 nan 0.000 0.443 221 D N 0.123 120.486 120.400 -0.062 0.000 2.133 221 D HA -0.168 4.472 4.640 0.000 0.000 0.195 221 D C 1.907 178.203 176.300 -0.006 0.000 0.997 221 D CA 1.601 55.579 54.000 -0.037 0.000 0.840 221 D CB -0.392 40.382 40.800 -0.044 0.000 0.947 221 D HN 0.567 nan 8.370 nan 0.000 0.452 222 I N 0.262 120.836 120.570 0.006 0.000 2.113 222 I HA -0.251 3.919 4.170 0.000 0.000 0.238 222 I C 2.124 178.255 176.117 0.023 0.000 1.070 222 I CA 0.716 62.036 61.300 0.033 0.000 1.332 222 I CB -0.221 37.815 38.000 0.060 0.000 1.044 222 I HN -0.061 nan 8.210 nan 0.000 0.402 223 L N 0.426 121.658 121.223 0.015 0.000 2.362 223 L HA -0.031 4.309 4.340 0.000 0.000 0.219 223 L C 0.863 177.735 176.870 0.003 0.000 1.134 223 L CA 1.322 56.169 54.840 0.011 0.000 0.807 223 L CB -0.898 41.166 42.059 0.008 0.000 0.927 223 L HN 0.400 nan 8.230 nan 0.000 0.447 224 K N 0.000 120.399 120.400 -0.002 0.000 2.780 224 K HA 0.000 4.320 4.320 0.000 0.000 0.191 224 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 224 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543