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_D DATA FIRST_RESID 40 DATA SEQUENCE MIVTGERLPA NFFKFQFRNV EYSSGRNKTF LCYVVEAQGK GGQVQASRGY DATA SEQUENCE LEDEHAAAHA EEAFFNTILP AFDPALRYNV TWYVSSSPCA ACADRIIKTL DATA SEQUENCE SKTKNLRLLI LVGRLFMWEE PEIQAALKKL KEAGCKLRIM KPQDFEYVWQ DATA SEQUENCE NFVEQEXXXX XXFQPWEDIQ ENFLYYEEKL ADILK 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 40 M HA 0.000 nan 4.480 nan 0.000 0.227 40 M C 0.000 176.219 176.300 -0.135 0.000 1.140 40 M CA 0.000 55.227 55.300 -0.122 0.000 0.988 40 M CB 0.000 32.554 32.600 -0.077 0.000 1.302 41 I N 4.020 124.409 120.570 -0.301 0.000 2.496 41 I HA 0.339 4.452 4.170 -0.095 0.000 0.285 41 I C -0.536 175.451 176.117 -0.216 0.000 1.080 41 I CA -0.643 60.429 61.300 -0.380 0.000 1.404 41 I CB 1.397 39.097 38.000 -0.499 0.000 1.403 41 I HN 0.008 nan 8.210 nan 0.000 0.539 42 V N 5.287 125.157 119.914 -0.074 0.000 2.444 42 V HA 0.529 4.592 4.120 -0.095 0.000 0.294 42 V C -0.041 176.056 176.094 0.004 0.000 1.022 42 V CA -0.403 61.861 62.300 -0.061 0.000 0.850 42 V CB 1.652 33.466 31.823 -0.015 0.000 0.992 42 V HN 0.924 nan 8.190 nan 0.000 0.426 43 T N 0.646 115.177 114.554 -0.039 0.000 2.883 43 T HA 0.548 4.841 4.350 -0.095 0.000 0.301 43 T C 0.797 175.511 174.700 0.023 0.000 1.158 43 T CA -0.006 62.119 62.100 0.042 0.000 1.007 43 T CB 1.979 70.927 68.868 0.132 0.000 1.186 43 T HN 0.665 nan 8.240 nan 0.000 0.499 44 G N -0.364 108.470 108.800 0.056 0.000 2.920 44 G HA2 0.199 4.102 3.960 -0.095 0.000 0.208 44 G HA3 0.199 4.102 3.960 -0.095 0.000 0.208 44 G C 0.262 175.205 174.900 0.072 0.000 1.159 44 G CA -0.116 45.012 45.100 0.046 0.000 0.784 44 G HN 0.709 nan 8.290 nan 0.000 0.535 45 E N 0.405 120.674 120.200 0.116 0.000 2.194 45 E HA 0.334 4.627 4.350 -0.095 0.000 0.284 45 E C 1.392 178.114 176.600 0.203 0.000 1.035 45 E CA -0.505 55.997 56.400 0.169 0.000 0.836 45 E CB 0.662 30.521 29.700 0.265 0.000 1.070 45 E HN -0.078 nan 8.360 nan 0.000 0.401 46 R N 3.362 123.962 120.500 0.167 0.000 2.254 46 R HA 0.190 4.473 4.340 -0.095 0.000 0.195 46 R C -0.214 176.195 176.300 0.181 0.000 0.957 46 R CA 0.029 56.244 56.100 0.191 0.000 1.024 46 R CB -0.142 30.221 30.300 0.106 0.000 0.952 46 R HN 0.464 nan 8.270 nan 0.000 0.484 47 L N 2.400 123.672 121.223 0.082 0.000 2.282 47 L HA 0.354 4.638 4.340 -0.095 0.000 0.288 47 L C -1.720 175.014 176.870 -0.226 0.000 1.033 47 L CA -1.998 52.781 54.840 -0.102 0.000 0.807 47 L CB 1.784 43.801 42.059 -0.070 0.000 1.209 47 L HN -0.125 nan 8.230 nan 0.000 0.423 48 P HA -0.151 nan 4.420 nan 0.000 0.220 48 P C 1.004 178.218 177.300 -0.145 0.000 1.148 48 P CA 1.360 64.061 63.100 -0.665 0.000 0.803 48 P CB 0.270 31.288 31.700 -1.136 0.000 0.782 49 A N 0.514 123.155 122.820 -0.299 0.000 1.972 49 A HA -0.176 4.087 4.320 -0.095 0.000 0.219 49 A C 2.178 179.453 177.584 -0.514 0.000 1.169 49 A CA 1.529 53.174 52.037 -0.653 0.000 0.635 49 A CB -1.034 17.744 19.000 -0.369 0.000 0.810 49 A HN 0.173 nan 8.150 nan 0.000 0.446 50 N N -1.438 117.126 118.700 -0.227 0.000 2.336 50 N HA -0.037 4.647 4.740 -0.095 0.000 0.177 50 N C 1.493 176.976 175.510 -0.044 0.000 1.018 50 N CA 1.103 54.081 53.050 -0.119 0.000 0.878 50 N CB -0.456 38.114 38.487 0.138 0.000 0.997 50 N HN 0.510 nan 8.380 nan 0.000 0.433 51 F N 1.336 121.225 119.950 -0.102 0.000 2.126 51 F HA -0.064 4.406 4.527 -0.095 0.000 0.299 51 F C 1.576 177.215 175.800 -0.268 0.000 1.096 51 F CA 1.313 59.238 58.000 -0.124 0.000 1.255 51 F CB -0.439 38.543 39.000 -0.030 0.000 0.997 51 F HN -0.130 nan 8.300 nan 0.000 0.479 52 F N -0.184 119.638 119.950 -0.214 0.000 2.780 52 F HA 0.066 4.502 4.527 -0.153 0.000 0.299 52 F C 2.026 177.642 175.800 -0.305 0.000 1.146 52 F CA 0.372 58.218 58.000 -0.256 0.000 1.428 52 F CB -0.183 38.764 39.000 -0.088 0.000 1.115 52 F HN -0.083 nan 8.300 nan 0.000 0.583 53 K N -0.195 119.974 120.400 -0.385 0.000 2.244 53 K HA 0.126 4.390 4.320 -0.095 0.000 0.200 53 K C 1.092 177.312 176.600 -0.633 0.000 1.052 53 K CA 1.287 57.204 56.287 -0.617 0.000 0.980 53 K CB -0.113 31.780 32.500 -1.012 0.000 0.838 53 K HN 0.172 nan 8.250 nan 0.000 0.481 54 F N -0.593 119.261 119.950 -0.160 0.000 2.534 54 F HA 0.192 4.662 4.527 -0.095 0.000 0.274 54 F C 2.163 177.815 175.800 -0.247 0.000 0.917 54 F CA -0.422 57.488 58.000 -0.150 0.000 1.145 54 F CB -0.443 38.496 39.000 -0.102 0.000 1.145 54 F HN -0.228 nan 8.300 nan 0.000 0.746 55 Q N 0.446 120.160 119.800 -0.143 0.000 2.077 55 Q HA -0.210 4.073 4.340 -0.095 0.000 0.206 55 Q C 1.918 177.382 176.000 -0.893 0.000 0.989 55 Q CA 1.949 57.488 55.803 -0.440 0.000 0.853 55 Q CB -0.640 27.813 28.738 -0.474 0.000 0.907 55 Q HN 0.386 nan 8.270 nan 0.000 0.418 56 F N 0.509 119.713 119.950 -1.243 0.000 2.451 56 F HA 0.011 4.639 4.527 0.170 0.000 0.299 56 F C 0.823 176.359 175.800 -0.441 0.000 1.101 56 F CA 0.257 57.592 58.000 -1.108 0.000 1.436 56 F CB 0.122 38.708 39.000 -0.690 0.000 1.074 56 F HN -0.149 nan 8.300 nan 0.000 0.553 57 R N 0.982 121.316 120.500 -0.277 0.000 2.738 57 R HA 0.115 4.398 4.340 -0.095 0.000 0.268 57 R C -1.008 175.182 176.300 -0.183 0.000 1.062 57 R CA 0.303 56.304 56.100 -0.164 0.000 1.158 57 R CB 0.070 30.321 30.300 -0.082 0.000 1.046 57 R HN 0.109 nan 8.270 nan 0.000 0.493 58 N N 0.259 118.854 118.700 -0.175 0.000 2.399 58 N HA 0.437 5.120 4.740 -0.095 0.000 0.280 58 N C -1.812 173.547 175.510 -0.252 0.000 1.008 58 N CA -0.496 52.419 53.050 -0.224 0.000 0.894 58 N CB 2.042 40.361 38.487 -0.279 0.000 1.273 58 N HN 0.109 nan 8.380 nan 0.000 0.486 59 V N 0.957 120.673 119.914 -0.331 0.000 2.760 59 V HA 0.375 4.439 4.120 -0.095 0.000 0.309 59 V C -0.556 175.181 176.094 -0.595 0.000 1.077 59 V CA -0.851 61.191 62.300 -0.429 0.000 0.910 59 V CB 2.068 33.589 31.823 -0.503 0.000 1.008 59 V HN 0.633 nan 8.190 nan 0.000 0.424 60 E N 2.642 122.583 120.200 -0.433 0.000 2.070 60 E HA 0.324 4.617 4.350 -0.095 0.000 0.261 60 E C -0.364 176.110 176.600 -0.211 0.000 0.926 60 E CA -0.337 55.880 56.400 -0.306 0.000 0.760 60 E CB 0.649 30.270 29.700 -0.131 0.000 1.133 60 E HN 0.662 nan 8.360 nan 0.000 0.420 61 Y N 2.076 122.391 120.300 0.024 0.000 2.133 61 Y HA -0.037 4.459 4.550 -0.090 0.000 0.287 61 Y C 1.389 177.320 175.900 0.051 0.000 1.134 61 Y CA 0.399 58.523 58.100 0.040 0.000 1.133 61 Y CB 0.255 38.739 38.460 0.041 0.000 0.987 61 Y HN 0.251 nan 8.280 nan 0.000 0.502 62 S N -1.561 114.272 115.700 0.223 0.000 2.704 62 S HA 0.240 4.653 4.470 -0.095 0.000 0.296 62 S C 1.044 175.721 174.600 0.127 0.000 1.138 62 S CA -0.194 58.096 58.200 0.150 0.000 0.875 62 S CB 1.225 64.507 63.200 0.136 0.000 1.151 62 S HN 0.310 nan 8.310 nan 0.000 0.500 63 S N 1.019 116.781 115.700 0.104 0.000 2.368 63 S HA -0.097 4.316 4.470 -0.095 0.000 0.226 63 S C 1.311 175.973 174.600 0.104 0.000 1.044 63 S CA 1.574 59.831 58.200 0.096 0.000 1.062 63 S CB -0.912 62.331 63.200 0.071 0.000 0.931 63 S HN 0.976 nan 8.310 nan 0.000 0.440 64 G N 0.605 109.463 108.800 0.096 0.000 3.936 64 G HA2 0.475 4.379 3.960 -0.095 0.000 0.296 64 G HA3 0.475 4.379 3.960 -0.095 0.000 0.296 64 G C 0.024 174.994 174.900 0.117 0.000 1.121 64 G CA -0.706 44.451 45.100 0.096 0.000 0.899 64 G HN 0.503 nan 8.290 nan 0.000 0.542 65 R N 1.147 121.736 120.500 0.148 0.000 2.625 65 R HA 0.246 4.529 4.340 -0.095 0.000 0.286 65 R C -1.358 175.093 176.300 0.250 0.000 1.406 65 R CA -0.511 55.712 56.100 0.205 0.000 1.052 65 R CB 0.314 30.743 30.300 0.216 0.000 1.203 65 R HN 0.346 nan 8.270 nan 0.000 0.502 66 N N 2.938 121.738 118.700 0.167 0.000 2.277 66 N HA 0.143 4.827 4.740 -0.095 0.000 0.286 66 N C -1.555 173.957 175.510 0.002 0.000 1.140 66 N CA -1.003 52.062 53.050 0.025 0.000 0.799 66 N CB 2.004 40.407 38.487 -0.140 0.000 1.596 66 N HN 0.288 nan 8.380 nan 0.000 0.473 67 K N 1.143 121.494 120.400 -0.082 0.000 2.349 67 K HA 0.178 4.441 4.320 -0.095 0.000 0.289 67 K C -0.835 175.704 176.600 -0.100 0.000 1.064 67 K CA 0.265 56.540 56.287 -0.021 0.000 0.947 67 K CB 0.359 32.870 32.500 0.017 0.000 1.007 67 K HN 0.572 nan 8.250 nan 0.000 0.478 68 T N 3.959 118.485 114.554 -0.047 0.000 2.918 68 T HA 0.595 4.889 4.350 -0.095 0.000 0.286 68 T C -1.548 173.177 174.700 0.041 0.000 1.026 68 T CA -0.394 61.668 62.100 -0.064 0.000 1.031 68 T CB 0.430 69.251 68.868 -0.079 0.000 1.046 68 T HN 0.510 nan 8.240 nan 0.000 0.479 69 F N 3.063 122.894 119.950 -0.197 0.000 2.683 69 F HA 0.605 4.988 4.527 -0.240 0.000 0.333 69 F C -2.055 173.587 175.800 -0.262 0.000 1.160 69 F CA -0.821 57.074 58.000 -0.176 0.000 1.099 69 F CB 0.986 39.862 39.000 -0.206 0.000 1.344 69 F HN 0.470 nan 8.300 nan 0.000 0.534 70 L N 6.281 127.232 121.223 -0.452 0.000 2.493 70 L HA 0.703 4.986 4.340 -0.095 0.000 0.265 70 L C -1.623 175.143 176.870 -0.173 0.000 0.954 70 L CA -0.177 54.478 54.840 -0.308 0.000 0.844 70 L CB 1.634 43.443 42.059 -0.417 0.000 1.302 70 L HN 0.775 nan 8.230 nan 0.000 0.405 71 C N 3.577 122.878 119.300 0.001 0.000 2.376 71 C HA 0.819 5.222 4.460 -0.095 0.000 0.335 71 C C -0.647 174.474 174.990 0.218 0.000 1.229 71 C CA -0.482 58.560 59.018 0.039 0.000 1.867 71 C CB 0.712 28.307 27.740 -0.241 0.000 2.319 71 C HN 0.725 nan 8.230 nan 0.000 0.515 72 Y N 0.160 120.666 120.300 0.343 0.000 2.655 72 Y HA 0.892 5.367 4.550 -0.126 0.000 0.336 72 Y C -1.265 174.993 175.900 0.597 0.000 1.154 72 Y CA -1.436 56.921 58.100 0.428 0.000 1.055 72 Y CB 0.854 39.456 38.460 0.237 0.000 1.295 72 Y HN 0.309 nan 8.280 nan 0.000 0.465 73 V N 1.860 122.226 119.914 0.753 0.000 2.777 73 V HA 0.593 4.656 4.120 -0.095 0.000 0.306 73 V C -1.261 175.161 176.094 0.547 0.000 1.112 73 V CA -0.796 61.856 62.300 0.586 0.000 0.917 73 V CB 1.848 33.988 31.823 0.530 0.000 1.018 73 V HN 0.764 nan 8.190 nan 0.000 0.426 74 V N 3.927 124.134 119.914 0.489 0.000 2.540 74 V HA 0.634 4.697 4.120 -0.095 0.000 0.302 74 V C -0.611 175.655 176.094 0.287 0.000 1.035 74 V CA -0.564 61.991 62.300 0.425 0.000 0.873 74 V CB 2.035 34.142 31.823 0.475 0.000 0.992 74 V HN 0.876 nan 8.190 nan 0.000 0.428 75 E N 3.529 123.868 120.200 0.232 0.000 2.255 75 E HA 0.661 4.954 4.350 -0.095 0.000 0.256 75 E C -0.754 175.871 176.600 0.041 0.000 0.887 75 E CA -0.425 56.050 56.400 0.125 0.000 0.782 75 E CB 2.461 32.227 29.700 0.110 0.000 1.214 75 E HN 0.743 nan 8.360 nan 0.000 0.417 76 A N 3.539 126.321 122.820 -0.064 0.000 2.319 76 A HA 0.487 4.751 4.320 -0.095 0.000 0.310 76 A C -0.471 177.007 177.584 -0.178 0.000 1.152 76 A CA -0.670 51.197 52.037 -0.283 0.000 0.783 76 A CB 1.027 19.642 19.000 -0.642 0.000 1.184 76 A HN 0.478 nan 8.150 nan 0.000 0.474 77 Q N 1.410 121.120 119.800 -0.150 0.000 2.333 77 Q HA 0.499 4.782 4.340 -0.095 0.000 0.268 77 Q C 0.173 176.124 176.000 -0.080 0.000 1.007 77 Q CA -0.456 55.297 55.803 -0.083 0.000 0.810 77 Q CB 2.189 30.902 28.738 -0.042 0.000 1.264 77 Q HN 0.852 nan 8.270 nan 0.000 0.452 78 G N 3.307 112.072 108.800 -0.059 0.000 4.291 78 G HA2 0.056 3.960 3.960 -0.095 0.000 0.304 78 G HA3 0.056 3.960 3.960 -0.095 0.000 0.304 78 G C -0.232 174.659 174.900 -0.016 0.000 1.264 78 G CA -0.596 44.483 45.100 -0.036 0.000 1.039 78 G HN 0.493 nan 8.290 nan 0.000 0.578 79 K N 0.218 120.609 120.400 -0.014 0.000 5.073 79 K HA -0.183 4.080 4.320 -0.095 0.000 0.322 79 K C 0.709 177.307 176.600 -0.003 0.000 0.716 79 K CA 1.009 57.293 56.287 -0.006 0.000 0.891 79 K CB -1.805 30.693 32.500 -0.003 0.000 2.014 79 K HN 1.215 nan 8.250 nan 0.000 0.363 80 G N -0.433 108.365 108.800 -0.003 0.000 3.584 80 G HA2 0.364 4.267 3.960 -0.095 0.000 0.223 80 G HA3 0.364 4.267 3.960 -0.095 0.000 0.223 80 G C 0.740 175.639 174.900 -0.001 0.000 0.932 80 G CA 0.381 45.481 45.100 -0.001 0.000 1.111 80 G HN 1.349 nan 8.290 nan 0.000 0.689 81 G N -0.210 108.589 108.800 -0.002 0.000 2.268 81 G HA2 -0.230 3.673 3.960 -0.095 0.000 0.240 81 G HA3 -0.230 3.673 3.960 -0.095 0.000 0.240 81 G C 0.606 175.504 174.900 -0.003 0.000 1.010 81 G CA 0.795 45.894 45.100 -0.001 0.000 0.618 81 G HN 1.621 nan 8.290 nan 0.000 0.516 82 Q N 0.749 120.545 119.800 -0.006 0.000 2.307 82 Q HA 0.595 4.878 4.340 -0.095 0.000 0.261 82 Q C -0.449 175.540 176.000 -0.019 0.000 1.051 82 Q CA -0.265 55.533 55.803 -0.009 0.000 0.911 82 Q CB 1.882 30.615 28.738 -0.008 0.000 1.227 82 Q HN 0.306 nan 8.270 nan 0.000 0.418 83 V N 2.582 122.488 119.914 -0.013 0.000 2.769 83 V HA 0.440 4.503 4.120 -0.095 0.000 0.312 83 V C -0.514 175.575 176.094 -0.010 0.000 1.061 83 V CA -0.824 61.466 62.300 -0.016 0.000 0.931 83 V CB 1.914 33.735 31.823 -0.003 0.000 1.010 83 V HN 0.830 nan 8.190 nan 0.000 0.433 84 Q N 1.462 121.254 119.800 -0.014 0.000 2.289 84 Q HA 0.798 5.081 4.340 -0.095 0.000 0.270 84 Q C -1.226 174.801 176.000 0.046 0.000 1.038 84 Q CA -0.432 55.379 55.803 0.012 0.000 0.812 84 Q CB 2.372 31.105 28.738 -0.007 0.000 1.300 84 Q HN 1.047 nan 8.270 nan 0.000 0.427 85 A N 1.797 124.660 122.820 0.072 0.000 2.520 85 A HA 0.897 5.160 4.320 -0.095 0.000 0.298 85 A C -1.269 176.385 177.584 0.116 0.000 1.051 85 A CA -0.258 51.839 52.037 0.100 0.000 0.690 85 A CB 1.758 20.804 19.000 0.076 0.000 1.281 85 A HN 0.769 nan 8.150 nan 0.000 0.402 86 S N 0.684 116.481 115.700 0.162 0.000 2.611 86 S HA 0.876 5.289 4.470 -0.095 0.000 0.268 86 S C -1.070 173.638 174.600 0.180 0.000 1.156 86 S CA -0.827 57.467 58.200 0.157 0.000 0.817 86 S CB 1.502 64.824 63.200 0.204 0.000 1.122 86 S HN 1.796 nan 8.310 nan 0.000 0.466 87 R N 0.263 120.802 120.500 0.066 0.000 2.522 87 R HA 0.762 5.045 4.340 -0.095 0.000 0.273 87 R C -0.309 175.842 176.300 -0.248 0.000 1.133 87 R CA -0.736 55.330 56.100 -0.058 0.000 0.969 87 R CB 1.201 31.390 30.300 -0.184 0.000 1.235 87 R HN 1.139 nan 8.270 nan 0.000 0.433 88 G N 1.987 110.422 108.800 -0.609 0.000 2.947 88 G HA2 0.657 4.560 3.960 -0.095 0.000 0.293 88 G HA3 0.657 4.560 3.960 -0.095 0.000 0.293 88 G C -1.812 172.896 174.900 -0.319 0.000 1.243 88 G CA -0.593 44.263 45.100 -0.408 0.000 0.802 88 G HN 0.759 nan 8.290 nan 0.000 0.560 89 Y N -1.916 118.264 120.300 -0.199 0.000 2.713 89 Y HA 0.784 5.255 4.550 -0.132 0.000 0.335 89 Y C -2.019 173.846 175.900 -0.058 0.000 1.222 89 Y CA -1.550 56.485 58.100 -0.108 0.000 1.061 89 Y CB 1.221 39.582 38.460 -0.165 0.000 1.314 89 Y HN 0.539 nan 8.280 nan 0.000 0.453 90 L N 2.096 123.006 121.223 -0.522 0.000 2.388 90 L HA 0.710 4.993 4.340 -0.095 0.000 0.264 90 L C -1.447 175.055 176.870 -0.614 0.000 0.998 90 L CA -0.886 53.625 54.840 -0.549 0.000 0.817 90 L CB 2.482 44.394 42.059 -0.246 0.000 1.338 90 L HN 0.904 nan 8.230 nan 0.000 0.414 91 E N 0.491 120.445 120.200 -0.410 0.000 2.381 91 E HA 0.572 4.865 4.350 -0.095 0.000 0.286 91 E C -2.100 174.467 176.600 -0.055 0.000 0.960 91 E CA -0.823 55.492 56.400 -0.141 0.000 0.793 91 E CB 2.802 32.560 29.700 0.098 0.000 1.225 91 E HN 0.403 nan 8.360 nan 0.000 0.420 92 D N 1.033 121.432 120.400 -0.002 0.000 2.655 92 D HA 0.216 4.799 4.640 -0.095 0.000 0.229 92 D C -0.488 175.801 176.300 -0.019 0.000 1.229 92 D CA -0.449 53.546 54.000 -0.009 0.000 0.807 92 D CB 2.475 43.266 40.800 -0.014 0.000 1.514 92 D HN 0.548 nan 8.370 nan 0.000 0.444 93 E N -0.200 119.936 120.200 -0.106 0.000 2.465 93 E HA 0.107 4.400 4.350 -0.095 0.000 0.209 93 E C -0.089 176.241 176.600 -0.450 0.000 0.951 93 E CA 0.579 56.816 56.400 -0.272 0.000 0.997 93 E CB 0.278 29.722 29.700 -0.426 0.000 1.025 93 E HN 0.351 nan 8.360 nan 0.000 0.500 94 H N -0.568 118.549 119.070 0.079 0.000 2.651 94 H HA 0.474 4.976 4.556 -0.090 0.000 0.241 94 H C -0.544 174.819 175.328 0.059 0.000 1.225 94 H CA -0.004 56.088 56.048 0.072 0.000 0.942 94 H CB 0.126 29.911 29.762 0.038 0.000 1.996 94 H HN 0.083 nan 8.280 nan 0.000 0.600 95 A N 0.905 123.792 122.820 0.111 0.000 2.477 95 A HA 0.446 4.709 4.320 -0.095 0.000 0.246 95 A C 1.426 179.067 177.584 0.095 0.000 1.078 95 A CA 0.453 52.537 52.037 0.078 0.000 0.770 95 A CB 0.361 19.381 19.000 0.032 0.000 1.011 95 A HN 0.515 nan 8.150 nan 0.000 0.494 96 A N 1.788 124.656 122.820 0.081 0.000 2.169 96 A HA 0.505 4.768 4.320 -0.095 0.000 0.212 96 A C 1.147 178.786 177.584 0.092 0.000 1.153 96 A CA 1.369 53.455 52.037 0.082 0.000 0.756 96 A CB -0.316 18.719 19.000 0.058 0.000 0.813 96 A HN 1.883 nan 8.150 nan 0.000 0.471 97 A N -1.333 121.544 122.820 0.096 0.000 2.485 97 A HA 0.647 4.910 4.320 -0.095 0.000 0.292 97 A C -0.602 177.099 177.584 0.195 0.000 1.147 97 A CA -0.688 51.422 52.037 0.123 0.000 0.750 97 A CB 0.385 19.420 19.000 0.058 0.000 1.331 97 A HN 0.474 nan 8.150 nan 0.000 0.419 98 H N 0.015 119.063 119.070 -0.038 0.000 2.607 98 H HA 0.347 4.846 4.556 -0.096 0.000 0.367 98 H C 1.573 176.840 175.328 -0.103 0.000 1.181 98 H CA -0.160 55.840 56.048 -0.081 0.000 1.402 98 H CB 1.380 31.085 29.762 -0.096 0.000 1.474 98 H HN 0.821 nan 8.280 nan 0.000 0.596 99 A N 2.595 125.386 122.820 -0.047 0.000 1.958 99 A HA -0.286 3.977 4.320 -0.095 0.000 0.221 99 A C 2.050 179.492 177.584 -0.237 0.000 1.178 99 A CA 2.116 54.051 52.037 -0.170 0.000 0.642 99 A CB -0.484 18.361 19.000 -0.257 0.000 0.816 99 A HN 0.808 nan 8.150 nan 0.000 0.453 100 E N -0.137 119.954 120.200 -0.182 0.000 2.110 100 E HA -0.161 4.132 4.350 -0.095 0.000 0.193 100 E C 1.989 178.627 176.600 0.064 0.000 0.988 100 E CA 1.585 57.892 56.400 -0.155 0.000 0.804 100 E CB -0.181 29.579 29.700 0.100 0.000 0.745 100 E HN 0.808 nan 8.360 nan 0.000 0.458 101 E N 0.314 120.564 120.200 0.084 0.000 2.046 101 E HA -0.074 4.220 4.350 -0.095 0.000 0.190 101 E C 2.122 178.776 176.600 0.089 0.000 0.982 101 E CA 0.796 57.273 56.400 0.128 0.000 0.800 101 E CB -0.160 29.584 29.700 0.073 0.000 0.756 101 E HN 0.256 nan 8.360 nan 0.000 0.449 102 A N 1.152 123.982 122.820 0.016 0.000 1.978 102 A HA -0.207 4.056 4.320 -0.095 0.000 0.220 102 A C 1.954 179.500 177.584 -0.063 0.000 1.170 102 A CA 1.119 53.140 52.037 -0.026 0.000 0.636 102 A CB -0.696 18.270 19.000 -0.057 0.000 0.810 102 A HN 0.306 nan 8.150 nan 0.000 0.448 103 F N -0.382 119.415 119.950 -0.255 0.000 2.051 103 F HA -0.109 4.384 4.527 -0.057 0.000 0.296 103 F C 1.825 177.506 175.800 -0.199 0.000 1.122 103 F CA 1.699 59.479 58.000 -0.368 0.000 1.201 103 F CB -0.488 38.102 39.000 -0.683 0.000 0.978 103 F HN 0.220 nan 8.300 nan 0.000 0.472 104 F N 0.215 120.225 119.950 0.101 0.000 2.722 104 F HA -0.104 4.382 4.527 -0.068 0.000 0.298 104 F C 1.377 177.134 175.800 -0.072 0.000 1.175 104 F CA 0.163 58.185 58.000 0.037 0.000 1.462 104 F CB -0.351 38.805 39.000 0.260 0.000 1.111 104 F HN 0.086 nan 8.300 nan 0.000 0.592 105 N N -1.256 117.475 118.700 0.053 0.000 2.250 105 N HA 0.013 4.696 4.740 -0.095 0.000 0.190 105 N C 1.466 176.926 175.510 -0.083 0.000 1.116 105 N CA 1.247 54.298 53.050 0.001 0.000 0.881 105 N CB 0.220 38.720 38.487 0.023 0.000 1.006 105 N HN 0.254 nan 8.380 nan 0.000 0.491 106 T N -3.170 111.286 114.554 -0.163 0.000 3.168 106 T HA 0.251 4.544 4.350 -0.095 0.000 0.261 106 T C 1.486 176.024 174.700 -0.269 0.000 0.931 106 T CA -0.158 61.835 62.100 -0.178 0.000 0.949 106 T CB 0.221 69.009 68.868 -0.133 0.000 1.229 106 T HN -0.197 nan 8.240 nan 0.000 0.504 107 I N 1.390 121.693 120.570 -0.444 0.000 2.162 107 I HA 0.294 4.407 4.170 -0.095 0.000 0.238 107 I C 1.256 176.995 176.117 -0.629 0.000 1.076 107 I CA 0.963 61.902 61.300 -0.602 0.000 1.353 107 I CB -0.827 36.539 38.000 -1.057 0.000 1.063 107 I HN 0.254 nan 8.210 nan 0.000 0.408 108 L N 1.289 122.038 121.223 -0.791 0.000 2.784 108 L HA 0.200 4.483 4.340 -0.095 0.000 0.241 108 L C -1.639 174.869 176.870 -0.604 0.000 1.352 108 L CA -0.964 53.477 54.840 -0.665 0.000 0.911 108 L CB 1.136 42.860 42.059 -0.559 0.000 1.227 108 L HN -0.020 nan 8.230 nan 0.000 0.501 109 P HA -0.051 nan 4.420 nan 0.000 0.216 109 P C 0.397 177.473 177.300 -0.373 0.000 1.153 109 P CA 0.649 63.581 63.100 -0.280 0.000 0.844 109 P CB 0.404 31.991 31.700 -0.188 0.000 0.787 110 A N -1.075 121.457 122.820 -0.480 0.000 2.320 110 A HA 0.682 4.946 4.320 -0.095 0.000 0.334 110 A C -1.019 176.127 177.584 -0.730 0.000 1.147 110 A CA -0.324 51.473 52.037 -0.401 0.000 0.820 110 A CB 0.482 19.369 19.000 -0.188 0.000 1.218 110 A HN -0.055 nan 8.150 nan 0.000 0.482 111 F N 0.453 120.324 119.950 -0.131 0.000 2.547 111 F HA 0.280 4.746 4.527 -0.101 0.000 0.316 111 F C -0.052 175.772 175.800 0.039 0.000 1.121 111 F CA -0.636 57.232 58.000 -0.220 0.000 0.911 111 F CB 2.086 40.884 39.000 -0.337 0.000 1.179 111 F HN 0.551 nan 8.300 nan 0.000 0.443 112 D N 5.084 125.753 120.400 0.448 0.000 2.344 112 D HA 0.172 4.755 4.640 -0.095 0.000 0.253 112 D C -1.811 174.687 176.300 0.331 0.000 1.255 112 D CA -1.890 52.314 54.000 0.339 0.000 0.894 112 D CB 1.490 42.469 40.800 0.300 0.000 1.067 112 D HN 0.196 nan 8.370 nan 0.000 0.492 113 P HA -0.146 nan 4.420 nan 0.000 0.221 113 P C 0.659 178.029 177.300 0.117 0.000 1.141 113 P CA 0.993 64.179 63.100 0.143 0.000 0.794 113 P CB 0.377 32.131 31.700 0.090 0.000 0.764 114 A N -1.298 121.589 122.820 0.112 0.000 1.887 114 A HA 0.049 4.312 4.320 -0.095 0.000 0.212 114 A C 1.047 178.660 177.584 0.050 0.000 1.198 114 A CA 0.455 52.532 52.037 0.067 0.000 0.628 114 A CB -0.930 18.100 19.000 0.050 0.000 0.847 114 A HN 0.077 nan 8.150 nan 0.000 0.449 115 L N 0.379 121.631 121.223 0.048 0.000 2.439 115 L HA 0.306 4.589 4.340 -0.095 0.000 0.269 115 L C 0.616 177.453 176.870 -0.055 0.000 1.179 115 L CA -0.597 54.196 54.840 -0.078 0.000 0.828 115 L CB 0.278 42.176 42.059 -0.268 0.000 1.106 115 L HN 0.167 nan 8.230 nan 0.000 0.467 116 R N 1.982 122.420 120.500 -0.103 0.000 2.229 116 R HA 0.302 4.585 4.340 -0.095 0.000 0.332 116 R C -1.290 174.975 176.300 -0.060 0.000 0.989 116 R CA -0.626 55.469 56.100 -0.007 0.000 0.842 116 R CB 0.569 30.868 30.300 -0.003 0.000 1.119 116 R HN 0.314 nan 8.270 nan 0.000 0.456 117 Y N 1.958 122.304 120.300 0.077 0.000 2.308 117 Y HA 0.292 4.783 4.550 -0.097 0.000 0.329 117 Y C 0.966 176.918 175.900 0.086 0.000 1.111 117 Y CA -0.042 58.131 58.100 0.122 0.000 1.179 117 Y CB 1.122 39.707 38.460 0.209 0.000 1.201 117 Y HN 0.305 nan 8.280 nan 0.000 0.483 118 N N 2.578 121.418 118.700 0.233 0.000 2.623 118 N HA 0.329 5.013 4.740 -0.095 0.000 0.256 118 N C -1.689 173.936 175.510 0.191 0.000 1.045 118 N CA -0.158 52.983 53.050 0.153 0.000 0.863 118 N CB 1.600 40.143 38.487 0.095 0.000 1.182 118 N HN 0.284 nan 8.380 nan 0.000 0.523 119 V N 1.717 121.727 119.914 0.159 0.000 2.532 119 V HA 0.498 4.561 4.120 -0.095 0.000 0.295 119 V C 0.367 176.460 176.094 -0.002 0.000 1.041 119 V CA -0.181 62.209 62.300 0.151 0.000 0.926 119 V CB 1.846 33.753 31.823 0.141 0.000 0.992 119 V HN 0.455 nan 8.190 nan 0.000 0.457 120 T N 3.710 118.322 114.554 0.098 0.000 2.881 120 T HA 0.454 4.747 4.350 -0.095 0.000 0.291 120 T C -1.182 173.633 174.700 0.192 0.000 0.990 120 T CA -0.331 61.784 62.100 0.024 0.000 0.976 120 T CB 0.816 69.724 68.868 0.068 0.000 0.970 120 T HN 0.541 nan 8.240 nan 0.000 0.438 121 W N 2.071 123.255 121.300 -0.194 0.000 2.578 121 W HA 0.587 5.211 4.660 -0.059 0.000 0.346 121 W C -0.899 175.446 176.519 -0.290 0.000 1.075 121 W CA -1.578 55.665 57.345 -0.169 0.000 1.233 121 W CB 0.546 29.878 29.460 -0.214 0.000 1.358 121 W HN 0.597 nan 8.180 nan 0.000 0.574 122 Y N 1.484 121.914 120.300 0.217 0.000 2.488 122 Y HA 0.408 4.836 4.550 -0.204 0.000 0.330 122 Y C 0.110 176.148 175.900 0.229 0.000 1.013 122 Y CA -0.869 57.357 58.100 0.211 0.000 1.304 122 Y CB 0.891 39.446 38.460 0.159 0.000 1.098 122 Y HN 0.045 nan 8.280 nan 0.000 0.498 123 V N -0.623 119.439 119.914 0.246 0.000 3.019 123 V HA 0.478 4.541 4.120 -0.095 0.000 0.317 123 V C 0.780 176.927 176.094 0.089 0.000 1.094 123 V CA -0.481 61.810 62.300 -0.014 0.000 1.000 123 V CB 1.747 33.540 31.823 -0.050 0.000 1.060 123 V HN 0.628 nan 8.190 nan 0.000 0.443 124 S N 0.309 115.927 115.700 -0.136 0.000 2.414 124 S HA 0.059 4.472 4.470 -0.095 0.000 0.227 124 S C 0.810 175.474 174.600 0.105 0.000 1.022 124 S CA 0.635 58.907 58.200 0.121 0.000 0.958 124 S CB -0.310 62.880 63.200 -0.018 0.000 0.797 124 S HN 1.541 nan 8.310 nan 0.000 0.493 125 S N 0.925 116.638 115.700 0.021 0.000 2.579 125 S HA 0.652 5.065 4.470 -0.095 0.000 0.272 125 S C -0.374 174.255 174.600 0.048 0.000 1.141 125 S CA -0.388 57.846 58.200 0.058 0.000 0.843 125 S CB 1.402 64.664 63.200 0.103 0.000 1.122 125 S HN 0.635 nan 8.310 nan 0.000 0.468 126 S N 1.499 117.276 115.700 0.129 0.000 2.576 126 S HA 0.422 4.835 4.470 -0.095 0.000 0.272 126 S C -2.255 172.411 174.600 0.110 0.000 1.352 126 S CA -0.662 57.624 58.200 0.143 0.000 1.021 126 S CB -0.596 62.719 63.200 0.192 0.000 0.887 126 S HN 0.750 nan 8.310 nan 0.000 0.542 127 P HA 0.185 nan 4.420 nan 0.000 0.272 127 P C 0.492 177.885 177.300 0.155 0.000 1.230 127 P CA -0.638 62.518 63.100 0.094 0.000 0.788 127 P CB 0.112 31.903 31.700 0.152 0.000 0.949 128 C N -0.521 118.856 119.300 0.128 0.000 2.480 128 C HA 0.648 5.051 4.460 -0.095 0.000 0.344 128 C C 2.304 177.398 174.990 0.174 0.000 1.380 128 C CA 0.152 59.322 59.018 0.252 0.000 2.386 128 C CB -0.544 27.344 27.740 0.247 0.000 2.210 128 C HN 0.692 nan 8.230 nan 0.000 0.640 129 A N 0.767 123.687 122.820 0.166 0.000 1.883 129 A HA 0.070 4.333 4.320 -0.095 0.000 0.217 129 A C 2.382 180.009 177.584 0.072 0.000 1.186 129 A CA 2.958 55.059 52.037 0.107 0.000 0.624 129 A CB -1.491 17.563 19.000 0.090 0.000 0.822 129 A HN 1.611 nan 8.150 nan 0.000 0.444 130 A N -1.187 121.662 122.820 0.048 0.000 1.873 130 A HA -0.153 4.110 4.320 -0.095 0.000 0.215 130 A C 2.323 179.917 177.584 0.016 0.000 1.186 130 A CA 1.654 53.698 52.037 0.011 0.000 0.616 130 A CB -1.293 17.684 19.000 -0.037 0.000 0.823 130 A HN 0.613 nan 8.150 nan 0.000 0.442 131 C N -0.938 118.371 119.300 0.015 0.000 2.425 131 C HA 0.053 4.456 4.460 -0.095 0.000 0.277 131 C C 3.303 178.363 174.990 0.117 0.000 1.280 131 C CA 0.697 59.752 59.018 0.061 0.000 1.744 131 C CB -1.359 26.423 27.740 0.070 0.000 1.989 131 C HN 0.696 nan 8.230 nan 0.000 0.491 132 A N 0.698 123.582 122.820 0.106 0.000 1.908 132 A HA -0.215 4.048 4.320 -0.095 0.000 0.218 132 A C 1.832 179.463 177.584 0.078 0.000 1.181 132 A CA 2.171 54.270 52.037 0.103 0.000 0.627 132 A CB -0.555 18.501 19.000 0.093 0.000 0.818 132 A HN 0.553 nan 8.150 nan 0.000 0.445 133 D N -0.389 120.047 120.400 0.061 0.000 2.097 133 D HA -0.132 4.451 4.640 -0.095 0.000 0.195 133 D C 2.219 178.544 176.300 0.041 0.000 0.989 133 D CA 1.348 55.373 54.000 0.040 0.000 0.827 133 D CB -0.351 40.466 40.800 0.030 0.000 0.966 133 D HN 0.464 nan 8.370 nan 0.000 0.456 134 R N 0.474 121.012 120.500 0.063 0.000 2.096 134 R HA -0.105 4.178 4.340 -0.095 0.000 0.240 134 R C 2.613 178.962 176.300 0.081 0.000 1.139 134 R CA 0.964 57.111 56.100 0.079 0.000 0.952 134 R CB -0.450 29.928 30.300 0.130 0.000 0.854 134 R HN 0.249 nan 8.270 nan 0.000 0.436 135 I N 0.531 121.188 120.570 0.145 0.000 2.163 135 I HA -0.303 3.810 4.170 -0.095 0.000 0.243 135 I C 2.293 178.406 176.117 -0.006 0.000 1.085 135 I CA 1.470 62.856 61.300 0.144 0.000 1.347 135 I CB -0.325 37.792 38.000 0.195 0.000 1.044 135 I HN 0.138 nan 8.210 nan 0.000 0.408 136 I N 0.626 121.197 120.570 0.002 0.000 2.226 136 I HA -0.282 3.831 4.170 -0.095 0.000 0.245 136 I C 2.502 178.582 176.117 -0.062 0.000 1.100 136 I CA 1.467 62.748 61.300 -0.031 0.000 1.374 136 I CB -0.378 37.617 38.000 -0.009 0.000 1.057 136 I HN 0.169 nan 8.210 nan 0.000 0.413 137 K N 0.108 120.477 120.400 -0.050 0.000 2.097 137 K HA -0.127 4.136 4.320 -0.095 0.000 0.206 137 K C 2.091 178.621 176.600 -0.117 0.000 1.049 137 K CA 1.780 58.028 56.287 -0.064 0.000 0.933 137 K CB -0.353 32.124 32.500 -0.038 0.000 0.717 137 K HN 0.328 nan 8.250 nan 0.000 0.442 138 T N 2.044 116.491 114.554 -0.178 0.000 2.770 138 T HA -0.039 4.254 4.350 -0.095 0.000 0.263 138 T C 1.891 176.391 174.700 -0.334 0.000 1.039 138 T CA 0.801 62.712 62.100 -0.315 0.000 1.142 138 T CB -0.130 68.370 68.868 -0.613 0.000 0.868 138 T HN 0.100 nan 8.240 nan 0.000 0.435 139 L N 1.061 122.116 121.223 -0.280 0.000 2.191 139 L HA -0.104 4.179 4.340 -0.095 0.000 0.212 139 L C 2.811 179.574 176.870 -0.178 0.000 1.103 139 L CA 0.943 55.644 54.840 -0.232 0.000 0.769 139 L CB -0.440 41.525 42.059 -0.158 0.000 0.908 139 L HN 0.303 nan 8.230 nan 0.000 0.438 140 S N -0.267 115.347 115.700 -0.143 0.000 2.371 140 S HA -0.156 4.258 4.470 -0.095 0.000 0.224 140 S C 1.964 176.497 174.600 -0.112 0.000 1.029 140 S CA 1.068 59.205 58.200 -0.105 0.000 0.978 140 S CB 0.110 63.264 63.200 -0.077 0.000 0.833 140 S HN 0.329 nan 8.310 nan 0.000 0.466 141 K N 0.574 120.894 120.400 -0.133 0.000 1.973 141 K HA -0.037 4.226 4.320 -0.095 0.000 0.210 141 K C 0.910 177.421 176.600 -0.148 0.000 1.045 141 K CA 1.453 57.667 56.287 -0.121 0.000 0.937 141 K CB -0.666 31.765 32.500 -0.116 0.000 0.721 141 K HN 0.552 nan 8.250 nan 0.000 0.438 142 T N 0.345 114.753 114.554 -0.242 0.000 2.723 142 T HA 0.240 4.534 4.350 -0.095 0.000 0.297 142 T C 0.287 174.845 174.700 -0.237 0.000 0.925 142 T CA -0.594 61.330 62.100 -0.293 0.000 1.030 142 T CB 1.206 69.705 68.868 -0.616 0.000 0.905 142 T HN -0.042 nan 8.240 nan 0.000 0.502 143 K N 2.459 122.773 120.400 -0.143 0.000 2.400 143 K HA 0.072 4.335 4.320 -0.095 0.000 0.194 143 K C 1.801 178.354 176.600 -0.078 0.000 1.033 143 K CA 0.667 56.894 56.287 -0.101 0.000 1.021 143 K CB -0.042 32.421 32.500 -0.062 0.000 0.808 143 K HN 0.894 nan 8.250 nan 0.000 0.505 144 N N 0.389 119.045 118.700 -0.073 0.000 2.383 144 N HA 0.009 4.692 4.740 -0.095 0.000 0.192 144 N C -0.290 175.236 175.510 0.027 0.000 1.141 144 N CA -0.229 52.825 53.050 0.006 0.000 0.851 144 N CB 0.179 38.716 38.487 0.083 0.000 0.976 144 N HN -0.019 nan 8.380 nan 0.000 0.465 145 L N 0.652 121.810 121.223 -0.110 0.000 2.329 145 L HA 0.525 4.808 4.340 -0.095 0.000 0.279 145 L C -0.831 175.995 176.870 -0.073 0.000 1.014 145 L CA -0.731 54.038 54.840 -0.117 0.000 0.814 145 L CB 1.521 43.323 42.059 -0.429 0.000 1.257 145 L HN -0.021 nan 8.230 nan 0.000 0.424 146 R N 3.642 124.139 120.500 -0.005 0.000 2.476 146 R HA 0.689 4.973 4.340 -0.095 0.000 0.305 146 R C -1.770 174.504 176.300 -0.044 0.000 0.965 146 R CA -0.478 55.604 56.100 -0.029 0.000 0.867 146 R CB 1.483 31.780 30.300 -0.006 0.000 1.176 146 R HN 0.670 nan 8.270 nan 0.000 0.447 147 L N 4.496 125.654 121.223 -0.109 0.000 2.334 147 L HA 0.673 4.956 4.340 -0.095 0.000 0.276 147 L C -1.747 174.996 176.870 -0.211 0.000 1.014 147 L CA -0.891 53.821 54.840 -0.213 0.000 0.815 147 L CB 1.741 43.611 42.059 -0.316 0.000 1.268 147 L HN 0.628 nan 8.230 nan 0.000 0.428 148 L N 6.046 127.114 121.223 -0.258 0.000 2.406 148 L HA 0.619 4.903 4.340 -0.095 0.000 0.270 148 L C -1.469 175.266 176.870 -0.225 0.000 0.982 148 L CA -0.146 54.580 54.840 -0.191 0.000 0.843 148 L CB 1.278 43.258 42.059 -0.132 0.000 1.225 148 L HN 0.517 nan 8.230 nan 0.000 0.412 149 I N 6.168 126.644 120.570 -0.156 0.000 2.339 149 I HA 0.331 4.444 4.170 -0.095 0.000 0.290 149 I C -0.601 175.486 176.117 -0.050 0.000 0.994 149 I CA -0.518 60.744 61.300 -0.063 0.000 1.191 149 I CB 1.476 39.486 38.000 0.017 0.000 1.343 149 I HN 0.486 nan 8.210 nan 0.000 0.458 150 L N 7.765 128.931 121.223 -0.095 0.000 2.321 150 L HA 0.353 4.636 4.340 -0.095 0.000 0.272 150 L C 0.055 176.937 176.870 0.020 0.000 1.050 150 L CA -0.777 54.006 54.840 -0.095 0.000 0.893 150 L CB 1.051 42.929 42.059 -0.302 0.000 1.272 150 L HN 0.455 nan 8.230 nan 0.000 0.435 151 V N -0.309 119.646 119.914 0.068 0.000 2.686 151 V HA 0.546 4.609 4.120 -0.095 0.000 0.295 151 V C 1.117 177.285 176.094 0.124 0.000 1.057 151 V CA -0.001 62.362 62.300 0.104 0.000 1.012 151 V CB 1.447 33.325 31.823 0.090 0.000 1.006 151 V HN 0.678 nan 8.190 nan 0.000 0.477 152 G N 3.779 112.686 108.800 0.178 0.000 2.464 152 G HA2 0.175 4.079 3.960 -0.095 0.000 0.217 152 G HA3 0.175 4.079 3.960 -0.095 0.000 0.217 152 G C 0.650 175.628 174.900 0.129 0.000 1.138 152 G CA 0.494 45.764 45.100 0.284 0.000 0.793 152 G HN 1.119 nan 8.290 nan 0.000 0.539 153 R N -2.200 118.247 120.500 -0.088 0.000 2.733 153 R HA 0.544 4.827 4.340 -0.095 0.000 0.272 153 R C -2.032 174.045 176.300 -0.371 0.000 1.029 153 R CA -1.051 54.654 56.100 -0.658 0.000 0.888 153 R CB 0.438 30.311 30.300 -0.712 0.000 1.251 153 R HN -0.092 nan 8.270 nan 0.000 0.464 154 L N 2.021 122.964 121.223 -0.466 0.000 2.265 154 L HA 0.357 4.640 4.340 -0.095 0.000 0.288 154 L C -0.707 176.365 176.870 0.335 0.000 1.058 154 L CA -0.412 54.516 54.840 0.146 0.000 0.809 154 L CB 0.617 42.893 42.059 0.361 0.000 1.179 154 L HN 0.559 nan 8.230 nan 0.000 0.429 155 F N 6.749 126.793 119.950 0.157 0.000 2.490 155 F HA 0.210 4.691 4.527 -0.076 0.000 0.357 155 F C 0.754 176.665 175.800 0.185 0.000 1.166 155 F CA -0.313 57.777 58.000 0.150 0.000 1.116 155 F CB -0.298 38.762 39.000 0.100 0.000 1.171 155 F HN 0.601 nan 8.300 nan 0.000 0.576 156 M N 7.195 126.682 119.600 -0.188 0.000 2.350 156 M HA -0.289 4.134 4.480 -0.095 0.000 0.190 156 M C 0.692 176.953 176.300 -0.065 0.000 0.710 156 M CA 0.655 55.797 55.300 -0.262 0.000 0.495 156 M CB -0.869 31.412 32.600 -0.531 0.000 1.136 156 M HN 0.849 nan 8.290 nan 0.000 0.901 157 W N -0.413 120.910 121.300 0.040 0.000 2.525 157 W HA -0.053 4.547 4.660 -0.100 0.000 0.259 157 W C 0.977 177.513 176.519 0.028 0.000 1.253 157 W CA 1.254 58.637 57.345 0.064 0.000 1.262 157 W CB -0.728 28.800 29.460 0.114 0.000 1.122 157 W HN 0.530 nan 8.180 nan 0.000 0.607 158 E N 1.052 120.822 120.200 -0.716 0.000 2.208 158 E HA -0.087 4.206 4.350 -0.095 0.000 0.193 158 E C 0.224 176.658 176.600 -0.276 0.000 0.988 158 E CA 0.531 56.526 56.400 -0.675 0.000 0.828 158 E CB -0.160 29.072 29.700 -0.780 0.000 0.763 158 E HN 0.317 nan 8.360 nan 0.000 0.478 159 E N 1.915 122.001 120.200 -0.191 0.000 2.366 159 E HA -0.034 4.260 4.350 -0.095 0.000 0.266 159 E C -1.636 174.943 176.600 -0.035 0.000 1.015 159 E CA -1.340 55.000 56.400 -0.100 0.000 0.906 159 E CB 0.835 30.488 29.700 -0.078 0.000 0.979 159 E HN 0.083 nan 8.360 nan 0.000 0.443 160 P HA -0.153 nan 4.420 nan 0.000 0.220 160 P C 0.357 177.669 177.300 0.019 0.000 1.148 160 P CA 1.131 64.233 63.100 0.003 0.000 0.803 160 P CB 0.430 32.127 31.700 -0.005 0.000 0.782 161 E N -0.226 119.984 120.200 0.015 0.000 2.107 161 E HA -0.075 4.218 4.350 -0.095 0.000 0.191 161 E C 2.145 178.777 176.600 0.052 0.000 0.982 161 E CA 0.787 57.205 56.400 0.030 0.000 0.809 161 E CB -0.649 29.067 29.700 0.027 0.000 0.756 161 E HN 0.192 nan 8.360 nan 0.000 0.459 162 I N 1.104 121.709 120.570 0.058 0.000 2.353 162 I HA -0.199 3.914 4.170 -0.095 0.000 0.248 162 I C 2.000 178.181 176.117 0.106 0.000 1.119 162 I CA 1.344 62.703 61.300 0.098 0.000 1.417 162 I CB -1.006 37.056 38.000 0.104 0.000 1.078 162 I HN 0.218 nan 8.210 nan 0.000 0.421 163 Q N 0.552 120.408 119.800 0.093 0.000 2.224 163 Q HA -0.103 4.180 4.340 -0.095 0.000 0.203 163 Q C 2.337 178.380 176.000 0.073 0.000 0.970 163 Q CA 1.532 57.394 55.803 0.097 0.000 0.865 163 Q CB -0.134 28.659 28.738 0.092 0.000 0.922 163 Q HN 0.514 nan 8.270 nan 0.000 0.445 164 A N 1.211 124.067 122.820 0.060 0.000 1.929 164 A HA 0.001 4.264 4.320 -0.095 0.000 0.216 164 A C 2.310 179.924 177.584 0.051 0.000 1.176 164 A CA 1.303 53.368 52.037 0.047 0.000 0.628 164 A CB -0.554 18.469 19.000 0.038 0.000 0.816 164 A HN 0.364 nan 8.150 nan 0.000 0.444 165 A N 0.042 122.901 122.820 0.065 0.000 1.855 165 A HA -0.036 4.227 4.320 -0.095 0.000 0.215 165 A C 2.156 179.782 177.584 0.069 0.000 1.191 165 A CA 1.444 53.523 52.037 0.069 0.000 0.613 165 A CB -0.706 18.349 19.000 0.091 0.000 0.829 165 A HN 0.451 nan 8.150 nan 0.000 0.442 166 L N -0.599 120.674 121.223 0.083 0.000 2.013 166 L HA -0.270 4.013 4.340 -0.095 0.000 0.212 166 L C 2.653 179.554 176.870 0.051 0.000 1.073 166 L CA 2.026 56.911 54.840 0.076 0.000 0.753 166 L CB -0.521 41.593 42.059 0.092 0.000 0.890 166 L HN 0.402 nan 8.230 nan 0.000 0.432 167 K N 0.165 120.593 120.400 0.047 0.000 2.026 167 K HA -0.176 4.087 4.320 -0.095 0.000 0.208 167 K C 2.132 178.746 176.600 0.023 0.000 1.048 167 K CA 1.325 57.631 56.287 0.031 0.000 0.929 167 K CB -0.109 32.409 32.500 0.030 0.000 0.713 167 K HN 0.236 nan 8.250 nan 0.000 0.439 168 K N 0.618 121.033 120.400 0.026 0.000 2.209 168 K HA -0.115 4.148 4.320 -0.095 0.000 0.204 168 K C 1.990 178.597 176.600 0.012 0.000 1.048 168 K CA 0.644 56.941 56.287 0.017 0.000 0.940 168 K CB -0.053 32.459 32.500 0.020 0.000 0.729 168 K HN -0.018 nan 8.250 nan 0.000 0.451 169 L N 1.704 122.939 121.223 0.021 0.000 2.093 169 L HA -0.156 4.127 4.340 -0.095 0.000 0.208 169 L C 2.237 179.106 176.870 -0.002 0.000 1.085 169 L CA 1.711 56.560 54.840 0.014 0.000 0.755 169 L CB -0.262 41.816 42.059 0.031 0.000 0.904 169 L HN 0.034 nan 8.230 nan 0.000 0.435 170 K N -1.010 119.392 120.400 0.003 0.000 2.148 170 K HA -0.148 4.115 4.320 -0.095 0.000 0.204 170 K C 1.793 178.386 176.600 -0.011 0.000 1.050 170 K CA 0.990 57.274 56.287 -0.005 0.000 0.942 170 K CB 0.082 32.583 32.500 0.001 0.000 0.724 170 K HN 0.252 nan 8.250 nan 0.000 0.446 171 E N 0.638 120.834 120.200 -0.007 0.000 2.077 171 E HA -0.153 4.140 4.350 -0.095 0.000 0.193 171 E C 1.839 178.428 176.600 -0.019 0.000 0.989 171 E CA 1.256 57.651 56.400 -0.010 0.000 0.800 171 E CB -0.280 29.416 29.700 -0.005 0.000 0.746 171 E HN 0.435 nan 8.360 nan 0.000 0.452 172 A N 0.120 122.926 122.820 -0.022 0.000 2.248 172 A HA 0.165 4.428 4.320 -0.095 0.000 0.210 172 A C 1.676 179.233 177.584 -0.045 0.000 1.174 172 A CA 1.294 53.309 52.037 -0.036 0.000 0.750 172 A CB -0.456 18.521 19.000 -0.039 0.000 0.780 172 A HN 0.324 nan 8.150 nan 0.000 0.478 173 G N -2.280 106.497 108.800 -0.038 0.000 2.141 173 G HA2 -0.240 3.663 3.960 -0.095 0.000 0.231 173 G HA3 -0.240 3.663 3.960 -0.095 0.000 0.231 173 G C 0.308 175.178 174.900 -0.051 0.000 0.984 173 G CA 0.119 45.194 45.100 -0.042 0.000 0.660 173 G HN 1.068 nan 8.290 nan 0.000 0.525 174 C N 1.695 120.963 119.300 -0.053 0.000 2.527 174 C HA 0.666 5.069 4.460 -0.095 0.000 0.396 174 C C 0.534 175.491 174.990 -0.054 0.000 1.289 174 C CA -0.880 58.097 59.018 -0.068 0.000 2.047 174 C CB 0.319 28.018 27.740 -0.068 0.000 2.568 174 C HN 0.323 nan 8.230 nan 0.000 0.573 175 K N 6.221 126.581 120.400 -0.067 0.000 2.234 175 K HA 0.518 4.781 4.320 -0.095 0.000 0.277 175 K C -0.782 175.789 176.600 -0.047 0.000 1.038 175 K CA 0.053 56.310 56.287 -0.049 0.000 0.888 175 K CB 1.164 33.633 32.500 -0.051 0.000 1.091 175 K HN 0.687 nan 8.250 nan 0.000 0.467 176 L N 3.554 124.766 121.223 -0.020 0.000 2.329 176 L HA 0.568 4.851 4.340 -0.095 0.000 0.279 176 L C 0.224 177.103 176.870 0.014 0.000 1.014 176 L CA -0.728 54.112 54.840 -0.001 0.000 0.814 176 L CB 1.586 43.658 42.059 0.021 0.000 1.257 176 L HN 0.373 nan 8.230 nan 0.000 0.424 177 R N 2.735 123.251 120.500 0.026 0.000 2.707 177 R HA 0.560 4.843 4.340 -0.095 0.000 0.272 177 R C -1.414 174.949 176.300 0.105 0.000 1.011 177 R CA -1.018 55.120 56.100 0.063 0.000 0.893 177 R CB 2.630 32.961 30.300 0.052 0.000 1.233 177 R HN 0.364 nan 8.270 nan 0.000 0.464 178 I N 2.800 123.485 120.570 0.191 0.000 2.395 178 I HA 0.217 4.330 4.170 -0.095 0.000 0.289 178 I C 0.875 177.198 176.117 0.342 0.000 1.023 178 I CA -0.317 61.145 61.300 0.270 0.000 1.350 178 I CB 0.846 39.027 38.000 0.303 0.000 1.409 178 I HN 0.567 nan 8.210 nan 0.000 0.507 179 M N 6.165 125.895 119.600 0.217 0.000 2.327 179 M HA 0.028 4.451 4.480 -0.095 0.000 0.353 179 M C 0.526 176.909 176.300 0.138 0.000 1.539 179 M CA 0.597 55.938 55.300 0.067 0.000 1.039 179 M CB -0.070 32.385 32.600 -0.242 0.000 1.967 179 M HN 0.398 nan 8.290 nan 0.000 0.459 180 K N 4.301 124.587 120.400 -0.190 0.000 2.090 180 K HA 0.240 4.504 4.320 -0.095 0.000 0.250 180 K C -1.848 174.664 176.600 -0.146 0.000 1.004 180 K CA -1.716 54.210 56.287 -0.602 0.000 0.919 180 K CB 0.188 32.193 32.500 -0.826 0.000 1.045 180 K HN 0.255 nan 8.250 nan 0.000 0.471 181 P HA -0.212 nan 4.420 nan 0.000 0.217 181 P C 0.779 178.011 177.300 -0.112 0.000 1.151 181 P CA 1.441 64.477 63.100 -0.106 0.000 0.849 181 P CB 0.244 31.825 31.700 -0.198 0.000 0.787 182 Q N -0.741 118.959 119.800 -0.167 0.000 2.170 182 Q HA -0.156 4.127 4.340 -0.095 0.000 0.203 182 Q C 1.823 177.754 176.000 -0.114 0.000 0.976 182 Q CA 1.408 57.113 55.803 -0.163 0.000 0.858 182 Q CB -1.051 27.599 28.738 -0.145 0.000 0.907 182 Q HN 0.345 nan 8.270 nan 0.000 0.433 183 D N -0.556 119.794 120.400 -0.083 0.000 2.117 183 D HA -0.127 4.457 4.640 -0.095 0.000 0.197 183 D C 1.570 177.798 176.300 -0.120 0.000 0.987 183 D CA 0.941 54.920 54.000 -0.035 0.000 0.829 183 D CB -0.211 40.549 40.800 -0.066 0.000 0.961 183 D HN 0.244 nan 8.370 nan 0.000 0.460 184 F N 1.424 121.243 119.950 -0.218 0.000 2.171 184 F HA -0.103 4.393 4.527 -0.052 0.000 0.300 184 F C 2.501 178.151 175.800 -0.250 0.000 1.090 184 F CA 0.965 58.745 58.000 -0.366 0.000 1.293 184 F CB -0.260 38.494 39.000 -0.411 0.000 1.013 184 F HN -0.036 nan 8.300 nan 0.000 0.486 185 E N -0.750 119.139 120.200 -0.518 0.000 2.150 185 E HA -0.265 4.028 4.350 -0.095 0.000 0.193 185 E C 2.142 178.629 176.600 -0.188 0.000 0.985 185 E CA 0.960 56.748 56.400 -1.020 0.000 0.814 185 E CB -0.325 28.660 29.700 -1.191 0.000 0.752 185 E HN 0.525 nan 8.360 nan 0.000 0.466 186 Y N 0.591 120.785 120.300 -0.176 0.000 2.163 186 Y HA -0.175 4.308 4.550 -0.113 0.000 0.288 186 Y C 2.016 177.930 175.900 0.023 0.000 1.136 186 Y CA 1.436 59.499 58.100 -0.062 0.000 1.147 186 Y CB -0.239 38.186 38.460 -0.057 0.000 0.987 186 Y HN -0.108 nan 8.280 nan 0.000 0.509 187 V N 0.080 119.969 119.914 -0.042 0.000 2.515 187 V HA -0.273 3.790 4.120 -0.095 0.000 0.250 187 V C 2.193 178.416 176.094 0.215 0.000 1.058 187 V CA 1.773 64.030 62.300 -0.072 0.000 1.064 187 V CB -0.854 30.863 31.823 -0.176 0.000 0.675 187 V HN 0.737 nan 8.190 nan 0.000 0.461 188 W N 0.813 122.225 121.300 0.186 0.000 2.418 188 W HA -0.108 4.484 4.660 -0.113 0.000 0.292 188 W C 1.812 178.353 176.519 0.037 0.000 1.213 188 W CA 1.178 58.643 57.345 0.200 0.000 1.283 188 W CB 0.061 29.847 29.460 0.543 0.000 1.119 188 W HN 0.308 nan 8.180 nan 0.000 0.542 189 Q N -0.436 119.399 119.800 0.057 0.000 2.319 189 Q HA 0.036 4.319 4.340 -0.095 0.000 0.202 189 Q C 0.833 176.706 176.000 -0.211 0.000 0.896 189 Q CA 0.261 56.014 55.803 -0.083 0.000 0.942 189 Q CB 0.271 29.034 28.738 0.042 0.000 1.083 189 Q HN 0.234 nan 8.270 nan 0.000 0.510 190 N N -1.350 117.193 118.700 -0.262 0.000 2.113 190 N HA 0.137 4.820 4.740 -0.095 0.000 0.223 190 N C 0.101 175.294 175.510 -0.528 0.000 1.310 190 N CA 0.320 53.121 53.050 -0.416 0.000 0.896 190 N CB 0.699 38.782 38.487 -0.672 0.000 1.097 190 N HN 0.112 nan 8.380 nan 0.000 0.507 191 F N 0.316 120.054 119.950 -0.353 0.000 2.658 191 F HA 0.288 4.821 4.527 0.010 0.000 0.293 191 F C 0.805 176.360 175.800 -0.408 0.000 0.986 191 F CA 0.033 57.843 58.000 -0.317 0.000 1.182 191 F CB 0.410 39.275 39.000 -0.224 0.000 0.965 191 F HN -0.321 nan 8.300 nan 0.000 0.659 192 V N 1.973 121.671 119.914 -0.361 0.000 2.455 192 V HA 0.055 4.118 4.120 -0.095 0.000 0.273 192 V C 0.294 176.032 176.094 -0.593 0.000 1.045 192 V CA -0.677 61.220 62.300 -0.671 0.000 0.976 192 V CB 0.887 31.926 31.823 -1.307 0.000 0.993 192 V HN 0.142 nan 8.190 nan 0.000 0.475 193 E N 4.452 124.389 120.200 -0.438 0.000 1.939 193 E HA 0.043 4.336 4.350 -0.095 0.000 0.259 193 E C 0.218 176.613 176.600 -0.342 0.000 1.259 193 E CA -0.026 56.183 56.400 -0.318 0.000 0.971 193 E CB 0.308 29.880 29.700 -0.214 0.000 1.055 193 E HN 0.682 nan 8.360 nan 0.000 0.420 194 Q N 3.237 122.823 119.800 -0.356 0.000 2.382 194 Q HA 0.076 4.359 4.340 -0.095 0.000 0.229 194 Q C -0.200 175.718 176.000 -0.136 0.000 1.006 194 Q CA -0.124 55.509 55.803 -0.283 0.000 0.916 194 Q CB 0.758 29.341 28.738 -0.259 0.000 1.235 194 Q HN 0.654 nan 8.270 nan 0.000 0.512 203 Q N 3.418 122.656 119.800 -0.937 0.000 3.782 203 Q HA 0.259 4.542 4.340 -0.095 0.000 0.173 203 Q C -3.009 172.562 176.000 -0.716 0.000 0.841 203 Q CA -1.471 53.982 55.803 -0.583 0.000 0.810 203 Q CB 1.644 30.135 28.738 -0.411 0.000 1.481 203 Q HN 0.393 nan 8.270 nan 0.000 0.465 204 P HA 0.178 nan 4.420 nan 0.000 0.272 204 P C -0.526 176.589 177.300 -0.309 0.000 1.230 204 P CA -0.041 62.705 63.100 -0.590 0.000 0.788 204 P CB 0.386 31.860 31.700 -0.376 0.000 0.949 205 W N 0.167 121.337 121.300 -0.216 0.000 2.496 205 W HA 0.491 5.085 4.660 -0.110 0.000 0.327 205 W C 1.363 177.810 176.519 -0.121 0.000 1.086 205 W CA -0.918 56.324 57.345 -0.172 0.000 1.222 205 W CB 0.121 29.469 29.460 -0.187 0.000 1.304 205 W HN 0.474 nan 8.180 nan 0.000 0.547 206 E N 1.225 121.455 120.200 0.050 0.000 2.233 206 E HA -0.368 3.926 4.350 -0.095 0.000 0.210 206 E C 1.130 177.722 176.600 -0.014 0.000 1.046 206 E CA 2.349 58.748 56.400 -0.002 0.000 0.844 206 E CB -0.080 29.633 29.700 0.023 0.000 0.741 206 E HN 0.724 nan 8.360 nan 0.000 0.465 207 D N -0.415 120.022 120.400 0.061 0.000 2.358 207 D HA -0.026 4.557 4.640 -0.095 0.000 0.224 207 D C 1.873 178.178 176.300 0.009 0.000 1.123 207 D CA -0.181 53.854 54.000 0.058 0.000 0.833 207 D CB -0.432 40.432 40.800 0.106 0.000 0.946 207 D HN 0.316 nan 8.370 nan 0.000 0.505 208 I N 0.276 120.679 120.570 -0.278 0.000 2.226 208 I HA -0.292 3.822 4.170 -0.095 0.000 0.245 208 I C 2.450 178.460 176.117 -0.177 0.000 1.100 208 I CA 1.280 62.259 61.300 -0.534 0.000 1.374 208 I CB 0.182 37.466 38.000 -1.193 0.000 1.057 208 I HN 0.003 nan 8.210 nan 0.000 0.413 209 Q N 0.371 120.109 119.800 -0.102 0.000 2.096 209 Q HA -0.256 4.027 4.340 -0.095 0.000 0.197 209 Q C 2.119 178.203 176.000 0.141 0.000 0.964 209 Q CA 1.393 57.224 55.803 0.047 0.000 0.838 209 Q CB -0.093 28.653 28.738 0.013 0.000 0.906 209 Q HN 0.529 nan 8.270 nan 0.000 0.444 210 E N 0.045 120.289 120.200 0.073 0.000 2.118 210 E HA -0.228 4.065 4.350 -0.095 0.000 0.195 210 E C 1.561 178.233 176.600 0.119 0.000 0.992 210 E CA 1.433 57.877 56.400 0.074 0.000 0.804 210 E CB 0.128 29.846 29.700 0.030 0.000 0.741 210 E HN 0.386 nan 8.360 nan 0.000 0.458 211 N N 0.141 118.940 118.700 0.165 0.000 2.106 211 N HA -0.162 4.521 4.740 -0.095 0.000 0.188 211 N C 1.542 177.292 175.510 0.400 0.000 1.029 211 N CA 1.073 54.292 53.050 0.282 0.000 0.848 211 N CB -0.718 37.972 38.487 0.338 0.000 1.007 211 N HN 0.199 nan 8.380 nan 0.000 0.423 212 F N 2.000 122.086 119.950 0.226 0.000 2.043 212 F HA -0.172 4.294 4.527 -0.101 0.000 0.297 212 F C 1.982 177.876 175.800 0.157 0.000 1.118 212 F CA 1.380 59.505 58.000 0.210 0.000 1.202 212 F CB -0.757 38.325 39.000 0.135 0.000 0.965 212 F HN -0.036 nan 8.300 nan 0.000 0.482 213 L N -1.070 120.021 121.223 -0.220 0.000 2.012 213 L HA -0.272 4.012 4.340 -0.095 0.000 0.210 213 L C 2.452 179.170 176.870 -0.253 0.000 1.073 213 L CA 1.942 56.571 54.840 -0.350 0.000 0.748 213 L CB -1.208 40.799 42.059 -0.087 0.000 0.891 213 L HN 0.312 nan 8.230 nan 0.000 0.431 214 Y N 0.019 120.178 120.300 -0.235 0.000 2.049 214 Y HA -0.348 4.142 4.550 -0.099 0.000 0.277 214 Y C 2.454 178.094 175.900 -0.433 0.000 1.143 214 Y CA 1.837 59.737 58.100 -0.332 0.000 1.115 214 Y CB -0.658 37.578 38.460 -0.373 0.000 0.975 214 Y HN 0.023 nan 8.280 nan 0.000 0.487 215 Y N 0.357 120.577 120.300 -0.134 0.000 2.509 215 Y HA -0.126 4.379 4.550 -0.074 0.000 0.293 215 Y C 2.572 178.287 175.900 -0.308 0.000 1.133 215 Y CA 1.287 59.236 58.100 -0.252 0.000 1.283 215 Y CB -0.318 38.140 38.460 -0.003 0.000 1.001 215 Y HN 0.330 nan 8.280 nan 0.000 0.555 216 E N 0.856 120.899 120.200 -0.261 0.000 2.072 216 E HA -0.247 4.046 4.350 -0.095 0.000 0.191 216 E C 2.087 178.514 176.600 -0.289 0.000 0.985 216 E CA 1.111 57.308 56.400 -0.339 0.000 0.801 216 E CB -0.013 29.265 29.700 -0.703 0.000 0.750 216 E HN 0.582 nan 8.360 nan 0.000 0.452 217 E N 0.206 120.195 120.200 -0.351 0.000 2.072 217 E HA -0.186 4.107 4.350 -0.095 0.000 0.190 217 E C 1.888 178.283 176.600 -0.342 0.000 0.982 217 E CA 0.776 56.986 56.400 -0.316 0.000 0.803 217 E CB 0.172 29.669 29.700 -0.337 0.000 0.755 217 E HN 0.057 nan 8.360 nan 0.000 0.453 218 K N 0.844 120.936 120.400 -0.512 0.000 2.009 218 K HA -0.186 4.077 4.320 -0.095 0.000 0.210 218 K C 2.288 178.734 176.600 -0.257 0.000 1.049 218 K CA 0.756 56.710 56.287 -0.555 0.000 0.929 218 K CB -0.902 30.998 32.500 -1.000 0.000 0.714 218 K HN 0.201 nan 8.250 nan 0.000 0.440 219 L N 1.223 122.340 121.223 -0.177 0.000 2.083 219 L HA -0.114 4.169 4.340 -0.095 0.000 0.209 219 L C 2.233 179.072 176.870 -0.051 0.000 1.083 219 L CA 1.913 56.718 54.840 -0.059 0.000 0.752 219 L CB -0.807 41.240 42.059 -0.021 0.000 0.899 219 L HN 0.191 nan 8.230 nan 0.000 0.433 220 A N -0.617 122.151 122.820 -0.086 0.000 1.858 220 A HA -0.236 4.027 4.320 -0.095 0.000 0.216 220 A C 2.000 179.553 177.584 -0.051 0.000 1.190 220 A CA 1.920 53.918 52.037 -0.066 0.000 0.617 220 A CB -0.976 17.972 19.000 -0.087 0.000 0.827 220 A HN 0.560 nan 8.150 nan 0.000 0.443 221 D N -0.063 120.296 120.400 -0.068 0.000 2.221 221 D HA -0.141 4.443 4.640 -0.095 0.000 0.204 221 D C 1.804 178.100 176.300 -0.007 0.000 0.982 221 D CA 1.255 55.230 54.000 -0.041 0.000 0.857 221 D CB -0.292 40.476 40.800 -0.053 0.000 0.934 221 D HN 0.571 nan 8.370 nan 0.000 0.475 222 I N -0.149 120.423 120.570 0.004 0.000 2.406 222 I HA -0.187 3.926 4.170 -0.095 0.000 0.249 222 I C 1.891 178.024 176.117 0.026 0.000 1.122 222 I CA 0.409 61.730 61.300 0.035 0.000 1.431 222 I CB 0.124 38.163 38.000 0.065 0.000 1.087 222 I HN -0.059 nan 8.210 nan 0.000 0.424 223 L N 0.264 121.494 121.223 0.012 0.000 2.115 223 L HA 0.051 4.334 4.340 -0.095 0.000 0.200 223 L C 1.221 178.093 176.870 0.003 0.000 1.094 223 L CA 1.481 56.327 54.840 0.010 0.000 0.769 223 L CB -0.533 41.530 42.059 0.006 0.000 0.931 223 L HN 0.117 nan 8.230 nan 0.000 0.455 224 K N 0.000 120.397 120.400 -0.005 0.000 2.780 224 K HA 0.000 4.263 4.320 -0.095 0.000 0.191 224 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 224 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543