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 1zmx_1_D DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVDLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRXXXX XXXVPLKYLQ ELHELHEDWL IHQXXXXXCK VLVLDAD 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.704 174.700 0.007 0.000 1.109 12 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 12 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 13 K N 2.377 122.781 120.400 0.007 0.000 2.180 13 K HA 0.417 4.736 4.320 -0.001 0.000 0.251 13 K C -0.255 176.404 176.600 0.098 0.000 1.014 13 K CA -0.726 55.591 56.287 0.050 0.000 0.913 13 K CB 0.328 32.870 32.500 0.070 0.000 1.008 13 K HN 0.625 nan 8.250 nan 0.000 0.490 14 Y N 0.999 121.310 120.300 0.018 0.000 2.511 14 Y HA 0.153 4.703 4.550 -0.001 0.000 0.332 14 Y C 0.696 176.636 175.900 0.067 0.000 1.177 14 Y CA 0.569 58.690 58.100 0.034 0.000 1.422 14 Y CB 0.291 38.773 38.460 0.036 0.000 1.271 14 Y HN 0.796 nan 8.280 nan 0.000 0.550 15 A N 3.209 125.650 122.820 -0.632 0.000 2.899 15 A HA -0.263 4.057 4.320 -0.001 0.000 0.257 15 A C 0.550 178.045 177.584 -0.147 0.000 1.335 15 A CA 1.016 52.765 52.037 -0.479 0.000 0.924 15 A CB -2.392 16.271 19.000 -0.562 0.000 1.105 15 A HN 0.808 nan 8.150 nan 0.000 0.765 16 E N -0.584 119.520 120.200 -0.160 0.000 2.442 16 E HA 0.290 4.639 4.350 -0.001 0.000 0.262 16 E C 1.369 177.840 176.600 -0.214 0.000 1.004 16 E CA 0.872 57.086 56.400 -0.311 0.000 0.928 16 E CB 0.206 29.759 29.700 -0.244 0.000 0.937 16 E HN 1.634 nan 8.360 nan 0.000 0.446 17 G N 3.132 111.785 108.800 -0.246 0.000 2.416 17 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.301 17 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.301 17 G C 0.717 175.584 174.900 -0.055 0.000 0.985 17 G CA 1.180 46.214 45.100 -0.111 0.000 0.934 17 G HN 0.610 nan 8.290 nan 0.000 0.513 18 T N -4.378 110.154 114.554 -0.037 0.000 3.084 18 T HA 0.468 4.818 4.350 -0.001 0.000 0.270 18 T C 0.425 175.131 174.700 0.011 0.000 1.008 18 T CA 0.058 62.144 62.100 -0.024 0.000 0.900 18 T CB 0.737 69.567 68.868 -0.064 0.000 1.084 18 T HN 0.260 nan 8.240 nan 0.000 0.538 19 Q N 2.417 122.244 119.800 0.045 0.000 2.356 19 Q HA 0.508 4.847 4.340 -0.001 0.000 0.270 19 Q C -2.646 173.400 176.000 0.078 0.000 1.058 19 Q CA -1.907 53.936 55.803 0.066 0.000 0.802 19 Q CB 2.682 31.478 28.738 0.096 0.000 1.303 19 Q HN 0.276 nan 8.270 nan 0.000 0.444 20 P HA 0.222 nan 4.420 nan 0.000 0.289 20 P C -0.281 177.109 177.300 0.150 0.000 1.299 20 P CA -0.619 62.551 63.100 0.116 0.000 0.766 20 P CB 0.551 32.317 31.700 0.109 0.000 1.226 21 F N 0.531 120.505 119.950 0.039 0.000 2.612 21 F HA 0.028 4.554 4.527 -0.001 0.000 0.389 21 F C 0.202 176.027 175.800 0.042 0.000 1.055 21 F CA 1.305 59.329 58.000 0.040 0.000 1.232 21 F CB -0.080 38.939 39.000 0.031 0.000 1.044 21 F HN 0.067 nan 8.300 nan 0.000 0.560 22 T N 6.279 120.652 114.554 -0.302 0.000 2.792 22 T HA 0.513 4.862 4.350 -0.001 0.000 0.280 22 T C -0.830 173.750 174.700 -0.199 0.000 0.990 22 T CA -0.593 61.424 62.100 -0.139 0.000 0.960 22 T CB 1.361 70.197 68.868 -0.054 0.000 0.939 22 T HN 0.304 nan 8.240 nan 0.000 0.439 23 V N 5.177 125.069 119.914 -0.037 0.000 2.417 23 V HA 0.485 4.604 4.120 -0.001 0.000 0.291 23 V C -0.298 175.811 176.094 0.025 0.000 1.024 23 V CA -0.836 61.463 62.300 -0.002 0.000 0.861 23 V CB 1.423 33.288 31.823 0.070 0.000 0.985 23 V HN 0.712 nan 8.190 nan 0.000 0.436 24 L N 5.631 126.885 121.223 0.052 0.000 2.296 24 L HA 0.541 4.880 4.340 -0.001 0.000 0.286 24 L C -0.635 176.292 176.870 0.095 0.000 1.023 24 L CA -0.657 54.246 54.840 0.105 0.000 0.812 24 L CB 1.507 43.681 42.059 0.193 0.000 1.223 24 L HN 0.383 nan 8.230 nan 0.000 0.421 25 I N 3.494 124.125 120.570 0.102 0.000 2.312 25 I HA 0.297 4.466 4.170 -0.001 0.000 0.291 25 I C 0.299 176.509 176.117 0.155 0.000 1.031 25 I CA -0.189 61.172 61.300 0.103 0.000 1.293 25 I CB 0.737 38.805 38.000 0.114 0.000 1.403 25 I HN 0.578 nan 8.210 nan 0.000 0.484 26 E N 4.168 124.464 120.200 0.160 0.000 2.244 26 E HA 0.865 5.214 4.350 -0.001 0.000 0.266 26 E C -0.002 176.768 176.600 0.283 0.000 0.914 26 E CA -0.720 55.835 56.400 0.259 0.000 0.794 26 E CB 3.027 32.838 29.700 0.185 0.000 1.210 26 E HN 0.790 nan 8.360 nan 0.000 0.414 27 G N 1.343 110.325 108.800 0.303 0.000 2.325 27 G HA2 0.027 3.986 3.960 -0.001 0.000 0.297 27 G HA3 0.027 3.986 3.960 -0.001 0.000 0.297 27 G C -0.872 173.936 174.900 -0.154 0.000 1.448 27 G CA -0.947 44.220 45.100 0.111 0.000 0.838 27 G HN 0.308 nan 8.290 nan 0.000 0.579 28 N N -0.667 117.886 118.700 -0.246 0.000 2.326 28 N HA 0.222 4.961 4.740 -0.001 0.000 0.239 28 N C 0.924 176.485 175.510 0.085 0.000 1.301 28 N CA -0.323 52.639 53.050 -0.147 0.000 0.909 28 N CB 0.319 38.782 38.487 -0.042 0.000 1.156 28 N HN 0.454 nan 8.380 nan 0.000 0.462 29 I N 0.658 121.336 120.570 0.181 0.000 2.683 29 I HA -0.002 4.167 4.170 -0.001 0.000 0.286 29 I C 1.524 177.729 176.117 0.146 0.000 1.175 29 I CA 0.634 62.070 61.300 0.227 0.000 1.429 29 I CB -0.028 38.152 38.000 0.300 0.000 1.371 29 I HN 0.769 nan 8.210 nan 0.000 0.569 30 G N 4.038 112.913 108.800 0.124 0.000 2.176 30 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.252 30 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.252 30 G C 0.694 175.633 174.900 0.065 0.000 1.024 30 G CA 0.484 45.635 45.100 0.085 0.000 0.755 30 G HN 0.809 nan 8.290 nan 0.000 0.507 31 S N -0.810 114.929 115.700 0.064 0.000 2.575 31 S HA 0.443 4.912 4.470 -0.001 0.000 0.215 31 S C 1.882 176.499 174.600 0.028 0.000 0.966 31 S CA 0.926 59.147 58.200 0.034 0.000 0.911 31 S CB 0.476 63.692 63.200 0.026 0.000 0.780 31 S HN 2.287 nan 8.310 nan 0.000 0.514 32 G N 1.605 110.436 108.800 0.051 0.000 2.171 32 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.238 32 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.238 32 G C 0.594 175.547 174.900 0.089 0.000 1.039 32 G CA 0.376 45.511 45.100 0.058 0.000 0.759 32 G HN 0.502 nan 8.290 nan 0.000 0.501 33 K N -0.598 119.861 120.400 0.098 0.000 2.025 33 K HA -0.060 4.259 4.320 -0.001 0.000 0.207 33 K C 2.687 179.382 176.600 0.159 0.000 1.049 33 K CA 1.873 58.243 56.287 0.138 0.000 0.933 33 K CB -0.252 32.325 32.500 0.129 0.000 0.714 33 K HN 0.419 nan 8.250 nan 0.000 0.438 34 T N 0.402 115.021 114.554 0.109 0.000 2.746 34 T HA -0.134 4.215 4.350 -0.001 0.000 0.267 34 T C 1.995 176.740 174.700 0.076 0.000 1.039 34 T CA 1.683 63.834 62.100 0.084 0.000 1.142 34 T CB -0.428 68.475 68.868 0.059 0.000 0.866 34 T HN 0.203 nan 8.240 nan 0.000 0.444 35 T N 0.822 115.414 114.554 0.063 0.000 2.708 35 T HA -0.087 4.262 4.350 -0.001 0.000 0.266 35 T C 1.610 176.263 174.700 -0.078 0.000 1.037 35 T CA 1.115 63.222 62.100 0.011 0.000 1.146 35 T CB -0.489 68.387 68.868 0.013 0.000 0.865 35 T HN 0.476 nan 8.240 nan 0.000 0.435 36 Y N 1.225 121.455 120.300 -0.117 0.000 2.165 36 Y HA -0.063 4.486 4.550 -0.001 0.000 0.286 36 Y C 1.928 177.878 175.900 0.083 0.000 1.155 36 Y CA 1.181 59.214 58.100 -0.112 0.000 1.164 36 Y CB -0.367 38.105 38.460 0.020 0.000 0.978 36 Y HN 0.131 nan 8.280 nan 0.000 0.513 37 L N 0.173 121.504 121.223 0.181 0.000 2.291 37 L HA -0.178 4.161 4.340 -0.001 0.000 0.214 37 L C 1.898 178.892 176.870 0.206 0.000 1.120 37 L CA 0.793 55.761 54.840 0.213 0.000 0.799 37 L CB -0.496 41.651 42.059 0.146 0.000 0.925 37 L HN 0.198 nan 8.230 nan 0.000 0.446 38 N N -0.858 117.910 118.700 0.114 0.000 2.364 38 N HA -0.180 4.559 4.740 -0.001 0.000 0.183 38 N C 1.625 177.237 175.510 0.170 0.000 1.022 38 N CA 0.945 54.067 53.050 0.120 0.000 0.883 38 N CB -0.249 38.299 38.487 0.101 0.000 0.965 38 N HN 0.362 nan 8.380 nan 0.000 0.438 39 H N -1.080 117.957 119.070 -0.055 0.000 2.521 39 H HA 0.064 4.619 4.556 -0.001 0.000 0.286 39 H C 1.067 176.217 175.328 -0.298 0.000 1.034 39 H CA 0.462 56.377 56.048 -0.223 0.000 1.278 39 H CB -0.312 29.229 29.762 -0.368 0.000 1.386 39 H HN 0.256 nan 8.280 nan 0.000 0.567 40 F N -0.252 119.725 119.950 0.044 0.000 2.776 40 F HA 0.089 4.615 4.527 -0.001 0.000 0.300 40 F C 2.195 177.996 175.800 0.003 0.000 1.116 40 F CA 0.091 58.161 58.000 0.115 0.000 1.375 40 F CB 0.287 39.356 39.000 0.115 0.000 1.109 40 F HN 0.060 nan 8.300 nan 0.000 0.585 41 E N 1.868 122.114 120.200 0.076 0.000 2.114 41 E HA -0.273 4.076 4.350 -0.001 0.000 0.199 41 E C 1.875 178.404 176.600 -0.118 0.000 1.008 41 E CA 1.856 58.254 56.400 -0.003 0.000 0.810 41 E CB -0.162 29.525 29.700 -0.021 0.000 0.739 41 E HN 0.450 nan 8.360 nan 0.000 0.456 42 K N -0.912 119.276 120.400 -0.354 0.000 2.589 42 K HA -0.104 4.215 4.320 -0.001 0.000 0.192 42 K C 0.174 176.474 176.600 -0.500 0.000 1.029 42 K CA 0.836 56.844 56.287 -0.464 0.000 1.031 42 K CB -0.042 32.110 32.500 -0.579 0.000 0.821 42 K HN 0.317 nan 8.250 nan 0.000 0.502 43 Y N 0.260 120.588 120.300 0.047 0.000 2.682 43 Y HA 0.291 4.840 4.550 -0.002 0.000 0.251 43 Y C 1.296 177.234 175.900 0.063 0.000 1.172 43 Y CA -0.981 57.153 58.100 0.058 0.000 1.186 43 Y CB 0.660 39.174 38.460 0.089 0.000 1.216 43 Y HN -0.107 nan 8.280 nan 0.000 0.540 44 K N 1.016 121.497 120.400 0.135 0.000 2.127 44 K HA -0.206 4.114 4.320 -0.001 0.000 0.208 44 K C 0.905 177.559 176.600 0.090 0.000 1.047 44 K CA 1.369 57.715 56.287 0.098 0.000 0.927 44 K CB -0.162 32.368 32.500 0.050 0.000 0.716 44 K HN 0.572 nan 8.250 nan 0.000 0.450 45 N N 0.727 119.480 118.700 0.089 0.000 2.459 45 N HA -0.115 4.625 4.740 -0.001 0.000 0.181 45 N C 0.476 176.033 175.510 0.079 0.000 1.046 45 N CA 1.132 54.225 53.050 0.072 0.000 0.904 45 N CB 0.053 38.577 38.487 0.062 0.000 0.964 45 N HN 0.315 nan 8.380 nan 0.000 0.444 46 D N -0.480 119.986 120.400 0.109 0.000 2.479 46 D HA 0.332 4.971 4.640 -0.001 0.000 0.221 46 D C -0.258 176.098 176.300 0.093 0.000 1.104 46 D CA 0.068 54.123 54.000 0.092 0.000 0.849 46 D CB 1.317 42.172 40.800 0.093 0.000 1.072 46 D HN 0.040 nan 8.370 nan 0.000 0.502 47 I N 0.640 121.282 120.570 0.120 0.000 2.499 47 I HA 0.208 4.377 4.170 -0.001 0.000 0.288 47 I C -0.860 175.310 176.117 0.089 0.000 1.048 47 I CA -0.874 60.495 61.300 0.115 0.000 1.062 47 I CB 2.106 40.210 38.000 0.173 0.000 1.238 47 I HN -0.027 nan 8.210 nan 0.000 0.426 48 C N 7.914 127.253 119.300 0.064 0.000 2.555 48 C HA 0.518 4.977 4.460 -0.001 0.000 0.385 48 C C -0.304 174.704 174.990 0.029 0.000 1.296 48 C CA -0.292 58.752 59.018 0.044 0.000 1.757 48 C CB -0.609 27.153 27.740 0.036 0.000 2.445 48 C HN 0.589 nan 8.230 nan 0.000 0.571 49 L N 8.304 129.542 121.223 0.025 0.000 2.401 49 L HA 0.568 4.907 4.340 -0.001 0.000 0.263 49 L C -0.868 175.998 176.870 -0.006 0.000 1.004 49 L CA -0.041 54.805 54.840 0.011 0.000 0.881 49 L CB 0.805 42.893 42.059 0.047 0.000 1.219 49 L HN 0.644 nan 8.230 nan 0.000 0.441 50 L N 4.389 125.596 121.223 -0.027 0.000 2.276 50 L HA 0.494 4.833 4.340 -0.001 0.000 0.286 50 L C 0.771 177.608 176.870 -0.054 0.000 1.024 50 L CA -0.566 54.246 54.840 -0.046 0.000 0.826 50 L CB 1.525 43.545 42.059 -0.065 0.000 1.211 50 L HN 0.651 nan 8.230 nan 0.000 0.422 51 T N -0.815 113.706 114.554 -0.055 0.000 2.828 51 T HA 0.130 4.479 4.350 -0.001 0.000 0.290 51 T C 0.262 174.895 174.700 -0.111 0.000 1.019 51 T CA -0.698 61.367 62.100 -0.058 0.000 1.031 51 T CB 1.100 69.938 68.868 -0.049 0.000 1.001 51 T HN 0.584 nan 8.240 nan 0.000 0.531 52 E N 2.507 122.640 120.200 -0.112 0.000 2.558 52 E HA 0.025 4.374 4.350 -0.001 0.000 0.255 52 E C -1.761 174.597 176.600 -0.404 0.000 0.968 52 E CA -1.359 54.919 56.400 -0.203 0.000 0.939 52 E CB 0.380 29.996 29.700 -0.140 0.000 0.921 52 E HN 0.468 nan 8.360 nan 0.000 0.477 53 P HA -0.001 nan 4.420 nan 0.000 0.226 53 P C 0.578 177.098 177.300 -1.299 0.000 1.783 53 P CA 0.100 62.787 63.100 -0.688 0.000 0.980 53 P CB 0.031 31.444 31.700 -0.478 0.000 1.967 54 V N 0.371 119.697 119.914 -0.980 0.000 2.453 54 V HA -0.188 3.931 4.120 -0.001 0.000 0.247 54 V C 2.415 178.305 176.094 -0.339 0.000 1.048 54 V CA 1.367 63.207 62.300 -0.766 0.000 1.049 54 V CB -1.086 30.561 31.823 -0.293 0.000 0.672 54 V HN 0.255 nan 8.190 nan 0.000 0.457 55 E N 0.966 121.013 120.200 -0.255 0.000 2.097 55 E HA -0.250 4.099 4.350 -0.001 0.000 0.196 55 E C 2.273 178.848 176.600 -0.041 0.000 1.000 55 E CA 1.470 57.807 56.400 -0.106 0.000 0.804 55 E CB -0.238 29.402 29.700 -0.100 0.000 0.740 55 E HN 0.624 nan 8.360 nan 0.000 0.454 56 K N -0.056 120.292 120.400 -0.087 0.000 2.057 56 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 56 K C 1.983 178.813 176.600 0.384 0.000 1.049 56 K CA 1.195 57.550 56.287 0.113 0.000 0.931 56 K CB -0.147 32.403 32.500 0.083 0.000 0.714 56 K HN 0.250 nan 8.250 nan 0.000 0.440 57 W N 1.094 122.530 121.300 0.226 0.000 2.467 57 W HA 0.023 4.682 4.660 -0.001 0.000 0.275 57 W C 1.780 178.403 176.519 0.174 0.000 1.239 57 W CA 0.214 57.741 57.345 0.304 0.000 1.266 57 W CB -0.579 29.080 29.460 0.332 0.000 1.112 57 W HN 0.065 nan 8.180 nan 0.000 0.576 58 R N -0.167 120.508 120.500 0.293 0.000 2.246 58 R HA -0.027 4.312 4.340 -0.001 0.000 0.199 58 R C -0.033 176.312 176.300 0.075 0.000 0.984 58 R CA 0.473 56.661 56.100 0.147 0.000 1.015 58 R CB -0.171 30.186 30.300 0.096 0.000 0.930 58 R HN -0.035 nan 8.270 nan 0.000 0.475 59 N N 0.137 118.888 118.700 0.085 0.000 2.707 59 N HA 0.073 4.812 4.740 -0.001 0.000 0.249 59 N C -1.657 173.871 175.510 0.030 0.000 1.299 59 N CA -0.156 52.915 53.050 0.035 0.000 0.769 59 N CB 1.236 39.737 38.487 0.023 0.000 1.236 59 N HN -0.258 nan 8.380 nan 0.000 0.524 60 V N 2.919 122.819 119.914 -0.024 0.000 2.284 60 V HA 0.318 4.437 4.120 -0.001 0.000 0.260 60 V C 0.340 176.383 176.094 -0.084 0.000 1.084 60 V CA -0.871 61.365 62.300 -0.107 0.000 0.894 60 V CB 0.241 31.875 31.823 -0.315 0.000 1.119 60 V HN 0.656 nan 8.190 nan 0.000 0.484 61 N N 4.434 123.108 118.700 -0.044 0.000 2.707 61 N HA -0.254 4.485 4.740 -0.001 0.000 0.253 61 N C 1.316 176.806 175.510 -0.032 0.000 0.998 61 N CA 1.419 54.450 53.050 -0.031 0.000 0.751 61 N CB -0.876 37.592 38.487 -0.032 0.000 0.920 61 N HN 1.313 nan 8.380 nan 0.000 0.539 62 G N -2.888 105.895 108.800 -0.029 0.000 2.317 62 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.227 62 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.227 62 G C 0.081 174.951 174.900 -0.050 0.000 1.042 62 G CA 0.157 45.238 45.100 -0.032 0.000 0.623 62 G HN 0.475 nan 8.290 nan 0.000 0.509 63 V N 2.094 121.966 119.914 -0.069 0.000 2.614 63 V HA 0.446 4.565 4.120 -0.001 0.000 0.291 63 V C 0.207 176.237 176.094 -0.106 0.000 1.049 63 V CA -0.081 62.152 62.300 -0.112 0.000 1.038 63 V CB 1.740 33.481 31.823 -0.137 0.000 0.980 63 V HN 0.346 nan 8.190 nan 0.000 0.481 64 D N 4.011 124.329 120.400 -0.135 0.000 2.467 64 D HA 0.266 4.906 4.640 -0.001 0.000 0.220 64 D C 0.855 177.058 176.300 -0.163 0.000 1.103 64 D CA -0.130 53.814 54.000 -0.094 0.000 0.886 64 D CB 1.166 41.918 40.800 -0.080 0.000 1.025 64 D HN 0.479 nan 8.370 nan 0.000 0.514 65 L N 3.081 124.264 121.223 -0.067 0.000 2.093 65 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 65 L C 2.238 179.011 176.870 -0.162 0.000 1.085 65 L CA 0.504 55.307 54.840 -0.062 0.000 0.755 65 L CB -0.174 42.010 42.059 0.209 0.000 0.904 65 L HN 0.391 nan 8.230 nan 0.000 0.435 66 L N 0.091 121.262 121.223 -0.085 0.000 2.012 66 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 66 L C 2.372 179.033 176.870 -0.348 0.000 1.073 66 L CA 1.841 56.445 54.840 -0.393 0.000 0.748 66 L CB -0.502 41.587 42.059 0.050 0.000 0.891 66 L HN 0.211 nan 8.230 nan 0.000 0.431 67 E N -0.656 119.449 120.200 -0.159 0.000 2.031 67 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 67 E C 2.270 178.756 176.600 -0.190 0.000 0.994 67 E CA 1.501 57.837 56.400 -0.105 0.000 0.800 67 E CB -0.251 29.395 29.700 -0.091 0.000 0.752 67 E HN 0.530 nan 8.360 nan 0.000 0.447 68 L N 0.677 121.692 121.223 -0.346 0.000 2.187 68 L HA -0.200 4.139 4.340 -0.001 0.000 0.213 68 L C 2.620 179.322 176.870 -0.281 0.000 1.100 68 L CA 0.610 55.141 54.840 -0.515 0.000 0.765 68 L CB -0.277 41.051 42.059 -1.219 0.000 0.904 68 L HN 0.352 nan 8.230 nan 0.000 0.437 69 M N -1.173 118.246 119.600 -0.302 0.000 2.160 69 M HA -0.195 4.284 4.480 -0.001 0.000 0.264 69 M C 2.243 178.406 176.300 -0.229 0.000 1.073 69 M CA 1.877 57.009 55.300 -0.280 0.000 1.142 69 M CB -0.343 31.809 32.600 -0.748 0.000 1.358 69 M HN 0.158 nan 8.290 nan 0.000 0.422 70 Y N 0.212 120.398 120.300 -0.190 0.000 2.293 70 Y HA -0.228 4.321 4.550 -0.001 0.000 0.291 70 Y C 2.585 178.435 175.900 -0.084 0.000 1.137 70 Y CA 1.209 59.228 58.100 -0.136 0.000 1.202 70 Y CB -0.121 38.257 38.460 -0.138 0.000 0.990 70 Y HN 0.258 nan 8.280 nan 0.000 0.537 71 K N -0.100 120.338 120.400 0.063 0.000 2.057 71 K HA -0.163 4.156 4.320 -0.001 0.000 0.206 71 K C -0.136 176.505 176.600 0.068 0.000 1.050 71 K CA 1.663 57.974 56.287 0.039 0.000 0.935 71 K CB 0.232 32.727 32.500 -0.008 0.000 0.715 71 K HN 0.042 nan 8.250 nan 0.000 0.439 72 D N -1.305 119.157 120.400 0.103 0.000 2.668 72 D HA 0.169 4.808 4.640 -0.001 0.000 0.247 72 D C -2.402 173.999 176.300 0.169 0.000 1.268 72 D CA -1.714 52.378 54.000 0.153 0.000 0.842 72 D CB 1.324 42.262 40.800 0.229 0.000 1.399 72 D HN -0.140 nan 8.370 nan 0.000 0.530 73 P HA -0.087 nan 4.420 nan 0.000 0.217 73 P C 1.285 178.632 177.300 0.078 0.000 1.150 73 P CA 0.858 64.007 63.100 0.081 0.000 0.832 73 P CB 0.330 32.064 31.700 0.058 0.000 0.787 74 K N -0.182 120.252 120.400 0.057 0.000 2.281 74 K HA -0.169 4.151 4.320 -0.001 0.000 0.203 74 K C 2.002 178.593 176.600 -0.015 0.000 1.046 74 K CA 1.110 57.413 56.287 0.027 0.000 0.938 74 K CB -0.130 32.381 32.500 0.020 0.000 0.737 74 K HN 0.218 nan 8.250 nan 0.000 0.458 75 K N -0.881 119.498 120.400 -0.036 0.000 2.262 75 K HA -0.021 4.298 4.320 -0.001 0.000 0.200 75 K C 1.166 177.557 176.600 -0.348 0.000 1.058 75 K CA 0.315 56.468 56.287 -0.223 0.000 0.974 75 K CB 0.253 32.581 32.500 -0.287 0.000 0.910 75 K HN 0.091 nan 8.250 nan 0.000 0.484 76 W N 0.258 121.556 121.300 -0.004 0.000 3.177 76 W HA 0.297 4.957 4.660 -0.001 0.000 0.309 76 W C 1.730 178.269 176.519 0.032 0.000 1.224 76 W CA 0.092 57.437 57.345 -0.002 0.000 1.718 76 W CB 0.500 29.939 29.460 -0.034 0.000 1.078 76 W HN 0.110 nan 8.180 nan 0.000 0.618 77 A N 0.695 123.632 122.820 0.195 0.000 1.877 77 A HA -0.246 4.073 4.320 -0.001 0.000 0.216 77 A C 1.906 179.597 177.584 0.179 0.000 1.186 77 A CA 2.100 54.253 52.037 0.193 0.000 0.620 77 A CB -0.744 18.339 19.000 0.139 0.000 0.822 77 A HN 0.258 nan 8.150 nan 0.000 0.443 78 M N 0.887 120.544 119.600 0.095 0.000 2.082 78 M HA -0.077 4.402 4.480 -0.001 0.000 0.258 78 M C -0.852 175.461 176.300 0.022 0.000 1.071 78 M CA 2.572 57.895 55.300 0.039 0.000 1.103 78 M CB -1.250 31.348 32.600 -0.004 0.000 1.307 78 M HN 0.230 nan 8.290 nan 0.000 0.409 79 P HA -0.151 nan 4.420 nan 0.000 0.216 79 P C 1.792 179.160 177.300 0.113 0.000 1.153 79 P CA 1.459 64.602 63.100 0.072 0.000 0.848 79 P CB -0.617 31.166 31.700 0.137 0.000 0.787 80 F N 1.567 121.549 119.950 0.053 0.000 2.046 80 F HA -0.198 4.328 4.527 -0.002 0.000 0.297 80 F C 2.322 178.025 175.800 -0.161 0.000 1.123 80 F CA 1.799 59.776 58.000 -0.038 0.000 1.199 80 F CB -1.057 37.901 39.000 -0.069 0.000 0.972 80 F HN -0.220 nan 8.300 nan 0.000 0.474 81 Q N 0.205 119.796 119.800 -0.348 0.000 2.096 81 Q HA -0.199 4.140 4.340 -0.001 0.000 0.204 81 Q C 2.607 178.364 176.000 -0.405 0.000 0.982 81 Q CA 1.664 57.190 55.803 -0.463 0.000 0.850 81 Q CB -1.166 27.500 28.738 -0.120 0.000 0.901 81 Q HN 0.517 nan 8.270 nan 0.000 0.422 82 S N -0.217 115.318 115.700 -0.275 0.000 2.365 82 S HA -0.213 4.256 4.470 -0.001 0.000 0.225 82 S C 1.850 176.272 174.600 -0.297 0.000 1.039 82 S CA 1.280 59.294 58.200 -0.310 0.000 1.033 82 S CB -0.321 62.731 63.200 -0.246 0.000 0.887 82 S HN 0.464 nan 8.310 nan 0.000 0.447 83 Y N 1.975 122.048 120.300 -0.379 0.000 2.181 83 Y HA -0.063 4.486 4.550 -0.002 0.000 0.288 83 Y C 2.252 177.902 175.900 -0.417 0.000 1.146 83 Y CA 1.225 59.123 58.100 -0.336 0.000 1.164 83 Y CB -0.758 37.558 38.460 -0.240 0.000 0.982 83 Y HN 0.116 nan 8.280 nan 0.000 0.515 84 V N -0.540 118.875 119.914 -0.832 0.000 2.255 84 V HA -0.385 3.734 4.120 -0.001 0.000 0.247 84 V C 2.310 178.132 176.094 -0.453 0.000 1.051 84 V CA 2.531 64.288 62.300 -0.905 0.000 1.018 84 V CB -1.266 29.814 31.823 -1.240 0.000 0.641 84 V HN 0.437 nan 8.190 nan 0.000 0.445 85 T N 0.463 114.786 114.554 -0.385 0.000 2.665 85 T HA -0.259 4.090 4.350 -0.001 0.000 0.268 85 T C 1.867 176.421 174.700 -0.244 0.000 1.035 85 T CA 2.141 64.096 62.100 -0.242 0.000 1.151 85 T CB -0.428 68.258 68.868 -0.303 0.000 0.862 85 T HN 0.316 nan 8.240 nan 0.000 0.438 86 L N 1.623 122.648 121.223 -0.329 0.000 1.989 86 L HA -0.126 4.213 4.340 -0.001 0.000 0.211 86 L C 2.756 179.479 176.870 -0.245 0.000 1.071 86 L CA 2.541 57.213 54.840 -0.280 0.000 0.749 86 L CB -1.437 40.461 42.059 -0.269 0.000 0.890 86 L HN 0.468 nan 8.230 nan 0.000 0.431 87 T N -3.635 110.710 114.554 -0.347 0.000 2.833 87 T HA -0.206 4.143 4.350 -0.001 0.000 0.269 87 T C 1.925 176.551 174.700 -0.123 0.000 1.054 87 T CA 1.467 63.436 62.100 -0.218 0.000 1.135 87 T CB -0.442 68.350 68.868 -0.127 0.000 0.869 87 T HN 0.220 nan 8.240 nan 0.000 0.466 88 M N 1.204 120.740 119.600 -0.107 0.000 2.067 88 M HA 0.115 4.594 4.480 -0.001 0.000 0.260 88 M C 2.488 178.738 176.300 -0.084 0.000 1.069 88 M CA 1.270 56.497 55.300 -0.123 0.000 1.117 88 M CB -1.390 31.167 32.600 -0.071 0.000 1.334 88 M HN 0.304 nan 8.290 nan 0.000 0.407 89 L N -0.400 120.825 121.223 0.002 0.000 2.079 89 L HA -0.277 4.063 4.340 -0.001 0.000 0.210 89 L C 2.554 179.457 176.870 0.055 0.000 1.081 89 L CA 1.338 56.221 54.840 0.071 0.000 0.752 89 L CB -0.637 41.439 42.059 0.028 0.000 0.896 89 L HN 0.425 nan 8.230 nan 0.000 0.433 90 Q N -0.768 119.027 119.800 -0.009 0.000 2.096 90 Q HA -0.187 4.152 4.340 -0.001 0.000 0.204 90 Q C 2.421 178.414 176.000 -0.013 0.000 0.982 90 Q CA 1.969 57.771 55.803 -0.001 0.000 0.850 90 Q CB -0.027 28.691 28.738 -0.034 0.000 0.901 90 Q HN 0.411 nan 8.270 nan 0.000 0.422 91 S N -0.520 115.133 115.700 -0.078 0.000 2.357 91 S HA -0.115 4.354 4.470 -0.001 0.000 0.221 91 S C 1.622 176.172 174.600 -0.085 0.000 1.031 91 S CA 0.688 58.818 58.200 -0.117 0.000 0.982 91 S CB -0.229 62.842 63.200 -0.215 0.000 0.853 91 S HN 0.422 nan 8.310 nan 0.000 0.458 92 H N 1.356 120.403 119.070 -0.038 0.000 2.457 92 H HA -0.033 4.522 4.556 -0.001 0.000 0.297 92 H C 2.285 177.590 175.328 -0.039 0.000 1.092 92 H CA 1.795 57.813 56.048 -0.050 0.000 1.309 92 H CB -0.305 29.405 29.762 -0.087 0.000 1.382 92 H HN 0.585 nan 8.280 nan 0.000 0.535 93 T N -3.081 111.536 114.554 0.104 0.000 2.985 93 T HA 0.434 4.783 4.350 -0.001 0.000 0.254 93 T C 1.082 175.797 174.700 0.025 0.000 1.021 93 T CA 0.215 62.343 62.100 0.047 0.000 0.957 93 T CB 0.070 68.999 68.868 0.102 0.000 1.047 93 T HN 0.316 nan 8.240 nan 0.000 0.511 94 A N 4.385 127.227 122.820 0.037 0.000 2.580 94 A HA 0.408 4.728 4.320 -0.001 0.000 0.244 94 A C -1.972 175.622 177.584 0.017 0.000 1.045 94 A CA -0.752 51.301 52.037 0.027 0.000 0.761 94 A CB -0.355 18.652 19.000 0.012 0.000 0.962 94 A HN 0.390 nan 8.150 nan 0.000 0.512 95 P HA 0.378 nan 4.420 nan 0.000 0.278 95 P C -0.252 177.058 177.300 0.017 0.000 1.238 95 P CA 0.028 63.134 63.100 0.010 0.000 0.794 95 P CB 1.432 33.140 31.700 0.013 0.000 0.955 96 T N 1.096 115.661 114.554 0.019 0.000 2.942 96 T HA 0.245 4.594 4.350 -0.001 0.000 0.327 96 T C 0.612 175.328 174.700 0.026 0.000 1.360 96 T CA -0.559 61.555 62.100 0.024 0.000 1.055 96 T CB 0.709 69.594 68.868 0.028 0.000 1.261 96 T HN 0.187 nan 8.240 nan 0.000 0.485 97 N N 1.466 120.183 118.700 0.027 0.000 2.415 97 N HA 0.077 4.816 4.740 -0.001 0.000 0.176 97 N C 0.329 175.859 175.510 0.033 0.000 1.042 97 N CA 0.346 53.413 53.050 0.028 0.000 0.902 97 N CB 0.245 38.746 38.487 0.024 0.000 0.986 97 N HN 0.501 nan 8.380 nan 0.000 0.447 98 K N 1.245 121.668 120.400 0.039 0.000 2.344 98 K HA 0.036 4.355 4.320 -0.001 0.000 0.260 98 K C 1.000 177.632 176.600 0.053 0.000 0.988 98 K CA 0.078 56.393 56.287 0.046 0.000 0.909 98 K CB 0.775 33.307 32.500 0.053 0.000 0.968 98 K HN -0.100 nan 8.250 nan 0.000 0.505 99 K N 0.522 120.955 120.400 0.054 0.000 2.367 99 K HA 0.125 4.444 4.320 -0.001 0.000 0.194 99 K C 0.234 176.890 176.600 0.094 0.000 1.027 99 K CA -0.054 56.270 56.287 0.062 0.000 1.075 99 K CB -0.093 32.430 32.500 0.037 0.000 0.845 99 K HN 0.354 nan 8.250 nan 0.000 0.529 100 L N 0.084 121.366 121.223 0.098 0.000 2.455 100 L HA 0.387 4.727 4.340 -0.001 0.000 0.264 100 L C -1.526 175.408 176.870 0.106 0.000 0.968 100 L CA -0.438 54.486 54.840 0.139 0.000 0.827 100 L CB 2.082 44.216 42.059 0.124 0.000 1.317 100 L HN -0.237 nan 8.230 nan 0.000 0.407 101 K N 5.052 125.516 120.400 0.107 0.000 2.397 101 K HA 0.659 4.978 4.320 -0.001 0.000 0.253 101 K C -1.687 174.932 176.600 0.030 0.000 0.932 101 K CA -0.555 55.766 56.287 0.057 0.000 0.795 101 K CB 1.424 33.953 32.500 0.049 0.000 1.159 101 K HN 0.662 nan 8.250 nan 0.000 0.424 102 I N 4.726 125.289 120.570 -0.012 0.000 2.418 102 I HA 0.349 4.518 4.170 -0.001 0.000 0.287 102 I C -0.497 175.592 176.117 -0.046 0.000 1.008 102 I CA -0.585 60.679 61.300 -0.060 0.000 1.104 102 I CB 1.881 39.760 38.000 -0.202 0.000 1.264 102 I HN 0.484 nan 8.210 nan 0.000 0.438 103 M N 5.331 124.919 119.600 -0.021 0.000 2.311 103 M HA 0.316 4.795 4.480 -0.001 0.000 0.325 103 M C -0.329 175.979 176.300 0.013 0.000 1.061 103 M CA -0.553 54.733 55.300 -0.025 0.000 0.957 103 M CB 2.149 34.722 32.600 -0.045 0.000 1.646 103 M HN 0.492 nan 8.290 nan 0.000 0.434 104 E N 5.162 125.367 120.200 0.009 0.000 2.223 104 E HA 0.256 4.605 4.350 -0.001 0.000 0.282 104 E C -0.474 176.173 176.600 0.079 0.000 1.046 104 E CA -0.159 56.275 56.400 0.056 0.000 0.857 104 E CB 0.627 30.355 29.700 0.045 0.000 1.055 104 E HN 0.550 nan 8.360 nan 0.000 0.409 105 R N 1.188 121.781 120.500 0.156 0.000 3.824 105 R HA -0.193 4.146 4.340 -0.001 0.000 0.502 105 R C -0.860 175.541 176.300 0.168 0.000 0.241 105 R CA 1.109 57.340 56.100 0.219 0.000 1.568 105 R CB -1.648 28.788 30.300 0.228 0.000 1.045 105 R HN 0.909 nan 8.270 nan 0.000 0.545 106 S N -1.769 114.045 115.700 0.190 0.000 2.636 106 S HA 0.376 4.845 4.470 -0.001 0.000 0.268 106 S C 0.606 175.237 174.600 0.053 0.000 1.159 106 S CA -0.351 57.951 58.200 0.170 0.000 0.815 106 S CB 1.155 64.608 63.200 0.422 0.000 1.130 106 S HN 0.731 nan 8.310 nan 0.000 0.471 107 I N 0.508 121.081 120.570 0.005 0.000 2.315 107 I HA -0.104 4.065 4.170 -0.001 0.000 0.251 107 I C 1.629 177.412 176.117 -0.556 0.000 1.125 107 I CA 1.671 62.792 61.300 -0.297 0.000 1.392 107 I CB -0.253 37.501 38.000 -0.411 0.000 1.065 107 I HN 0.682 nan 8.210 nan 0.000 0.424 108 F N 0.626 120.408 119.950 -0.280 0.000 2.084 108 F HA -0.215 4.311 4.527 -0.002 0.000 0.296 108 F C 2.835 178.116 175.800 -0.866 0.000 1.111 108 F CA 1.381 58.967 58.000 -0.691 0.000 1.224 108 F CB -1.081 37.703 39.000 -0.360 0.000 0.991 108 F HN 0.098 nan 8.300 nan 0.000 0.471 109 S N 0.743 116.280 115.700 -0.271 0.000 2.383 109 S HA -0.208 4.261 4.470 -0.001 0.000 0.229 109 S C 2.212 176.824 174.600 0.020 0.000 1.030 109 S CA 0.811 58.916 58.200 -0.158 0.000 1.002 109 S CB -1.094 62.303 63.200 0.329 0.000 0.829 109 S HN 0.343 nan 8.310 nan 0.000 0.467 110 A N 2.538 125.353 122.820 -0.008 0.000 1.883 110 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 110 A C 2.299 179.823 177.584 -0.100 0.000 1.186 110 A CA 1.706 53.752 52.037 0.015 0.000 0.624 110 A CB -0.682 18.260 19.000 -0.097 0.000 0.822 110 A HN 0.535 nan 8.150 nan 0.000 0.444 111 R N -1.768 118.446 120.500 -0.478 0.000 2.055 111 R HA -0.079 4.260 4.340 -0.001 0.000 0.228 111 R C 1.990 178.057 176.300 -0.388 0.000 1.143 111 R CA 1.662 57.329 56.100 -0.722 0.000 0.945 111 R CB -0.429 28.938 30.300 -1.555 0.000 0.841 111 R HN 0.643 nan 8.270 nan 0.000 0.429 112 Y N -0.800 119.235 120.300 -0.442 0.000 2.457 112 Y HA -0.118 4.431 4.550 -0.002 0.000 0.292 112 Y C 2.224 177.923 175.900 -0.335 0.000 1.125 112 Y CA 0.151 57.987 58.100 -0.440 0.000 1.254 112 Y CB 0.342 38.329 38.460 -0.788 0.000 1.012 112 Y HN 0.227 nan 8.280 nan 0.000 0.555 113 C N -1.975 117.210 119.300 -0.191 0.000 2.463 113 C HA 0.103 4.562 4.460 -0.001 0.000 0.322 113 C C 2.225 177.088 174.990 -0.212 0.000 1.556 113 C CA -0.325 58.533 59.018 -0.266 0.000 2.225 113 C CB -1.108 26.324 27.740 -0.513 0.000 1.995 113 C HN 0.341 nan 8.230 nan 0.000 0.678 114 F N 1.744 121.690 119.950 -0.007 0.000 2.084 114 F HA -0.116 4.410 4.527 -0.002 0.000 0.296 114 F C 2.495 178.346 175.800 0.085 0.000 1.111 114 F CA 1.615 59.654 58.000 0.064 0.000 1.224 114 F CB -1.106 37.945 39.000 0.085 0.000 0.991 114 F HN -0.056 nan 8.300 nan 0.000 0.471 115 V N 0.085 120.147 119.914 0.248 0.000 2.287 115 V HA -0.304 3.815 4.120 -0.001 0.000 0.248 115 V C 2.387 178.617 176.094 0.228 0.000 1.053 115 V CA 2.244 64.688 62.300 0.240 0.000 1.027 115 V CB -0.593 31.384 31.823 0.256 0.000 0.646 115 V HN 0.266 nan 8.190 nan 0.000 0.447 116 E N 0.914 121.212 120.200 0.164 0.000 2.058 116 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 116 E C 2.097 178.718 176.600 0.034 0.000 0.997 116 E CA 2.066 58.522 56.400 0.093 0.000 0.801 116 E CB -0.621 29.112 29.700 0.055 0.000 0.746 116 E HN 0.638 nan 8.360 nan 0.000 0.450 117 N N -0.747 117.977 118.700 0.041 0.000 2.142 117 N HA -0.156 4.583 4.740 -0.001 0.000 0.186 117 N C 1.931 177.509 175.510 0.113 0.000 1.023 117 N CA 1.372 54.450 53.050 0.046 0.000 0.852 117 N CB -0.129 38.356 38.487 -0.004 0.000 0.998 117 N HN 0.263 nan 8.380 nan 0.000 0.424 118 M N 0.594 120.294 119.600 0.166 0.000 2.213 118 M HA -0.146 4.333 4.480 -0.001 0.000 0.263 118 M C 2.357 178.723 176.300 0.110 0.000 1.062 118 M CA 1.195 56.602 55.300 0.179 0.000 1.105 118 M CB -0.097 32.632 32.600 0.215 0.000 1.385 118 M HN 0.130 nan 8.290 nan 0.000 0.417 119 R N 0.143 120.679 120.500 0.060 0.000 2.062 119 R HA -0.136 4.203 4.340 -0.001 0.000 0.231 119 R C 2.176 178.440 176.300 -0.060 0.000 1.136 119 R CA 1.584 57.650 56.100 -0.056 0.000 0.948 119 R CB -0.141 29.956 30.300 -0.338 0.000 0.845 119 R HN 0.288 nan 8.270 nan 0.000 0.430 120 R N 0.579 121.051 120.500 -0.047 0.000 2.091 120 R HA -0.136 4.203 4.340 -0.001 0.000 0.238 120 R C 1.716 178.026 176.300 0.015 0.000 1.136 120 R CA 1.994 58.079 56.100 -0.025 0.000 0.959 120 R CB -0.430 29.864 30.300 -0.009 0.000 0.856 120 R HN 0.612 nan 8.270 nan 0.000 0.437 121 N N -0.693 118.039 118.700 0.054 0.000 2.314 121 N HA 0.009 4.748 4.740 -0.001 0.000 0.200 121 N C 0.541 176.087 175.510 0.061 0.000 1.135 121 N CA 0.518 53.611 53.050 0.071 0.000 0.835 121 N CB 0.830 39.388 38.487 0.119 0.000 0.989 121 N HN 0.226 nan 8.380 nan 0.000 0.478 122 G N 0.445 109.271 108.800 0.044 0.000 2.153 122 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.252 122 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.252 122 G C 0.816 175.748 174.900 0.053 0.000 0.994 122 G CA 0.580 45.703 45.100 0.039 0.000 0.698 122 G HN 0.434 nan 8.290 nan 0.000 0.521 123 S N -0.695 115.049 115.700 0.074 0.000 2.355 123 S HA 0.141 4.611 4.470 -0.001 0.000 0.222 123 S C 1.207 175.854 174.600 0.079 0.000 1.031 123 S CA 0.656 58.904 58.200 0.080 0.000 0.993 123 S CB 0.051 63.314 63.200 0.105 0.000 0.859 123 S HN 0.484 nan 8.310 nan 0.000 0.453 124 L N 2.963 124.243 121.223 0.095 0.000 2.260 124 L HA 0.260 4.599 4.340 -0.001 0.000 0.289 124 L C 0.314 177.236 176.870 0.087 0.000 1.057 124 L CA -0.488 54.415 54.840 0.106 0.000 0.811 124 L CB 0.723 42.883 42.059 0.168 0.000 1.184 124 L HN 0.245 nan 8.230 nan 0.000 0.429 125 E N 2.090 122.332 120.200 0.070 0.000 2.391 125 E HA -0.024 4.325 4.350 -0.001 0.000 0.255 125 E C 0.179 176.836 176.600 0.094 0.000 1.187 125 E CA -0.600 55.835 56.400 0.059 0.000 0.941 125 E CB 0.769 30.490 29.700 0.036 0.000 1.010 125 E HN 0.433 nan 8.360 nan 0.000 0.458 126 Q N 1.271 121.119 119.800 0.079 0.000 2.045 126 Q HA -0.150 4.190 4.340 -0.001 0.000 0.206 126 Q C 2.089 178.175 176.000 0.144 0.000 0.991 126 Q CA 2.328 58.201 55.803 0.117 0.000 0.851 126 Q CB -1.045 27.737 28.738 0.073 0.000 0.911 126 Q HN 0.824 nan 8.270 nan 0.000 0.418 127 G N -0.527 108.324 108.800 0.084 0.000 2.442 127 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.219 127 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.219 127 G C 1.414 176.351 174.900 0.062 0.000 1.141 127 G CA 1.058 46.194 45.100 0.060 0.000 0.763 127 G HN 0.346 nan 8.290 nan 0.000 0.554 128 M N -1.117 118.528 119.600 0.076 0.000 2.099 128 M HA 0.050 4.529 4.480 -0.001 0.000 0.262 128 M C 2.320 178.681 176.300 0.102 0.000 1.067 128 M CA 1.211 56.553 55.300 0.070 0.000 1.124 128 M CB -0.351 32.287 32.600 0.064 0.000 1.353 128 M HN 0.324 nan 8.290 nan 0.000 0.410 129 Y N 1.535 121.860 120.300 0.042 0.000 2.097 129 Y HA -0.300 4.249 4.550 -0.002 0.000 0.282 129 Y C 2.115 178.055 175.900 0.068 0.000 1.152 129 Y CA 1.824 59.962 58.100 0.062 0.000 1.136 129 Y CB -0.527 37.971 38.460 0.062 0.000 0.975 129 Y HN 0.258 nan 8.280 nan 0.000 0.498 130 N N -0.399 118.302 118.700 0.002 0.000 2.149 130 N HA -0.175 4.564 4.740 -0.001 0.000 0.188 130 N C 1.772 177.219 175.510 -0.106 0.000 1.019 130 N CA 1.999 54.999 53.050 -0.084 0.000 0.857 130 N CB -0.726 37.784 38.487 0.039 0.000 0.997 130 N HN 0.435 nan 8.380 nan 0.000 0.426 131 T N 2.137 116.664 114.554 -0.045 0.000 2.674 131 T HA -0.012 4.337 4.350 -0.001 0.000 0.265 131 T C 2.186 176.901 174.700 0.025 0.000 1.039 131 T CA 0.652 62.750 62.100 -0.002 0.000 1.150 131 T CB -0.288 68.603 68.868 0.039 0.000 0.864 131 T HN 0.139 nan 8.240 nan 0.000 0.427 132 L N 0.804 121.993 121.223 -0.056 0.000 2.043 132 L HA -0.133 4.206 4.340 -0.001 0.000 0.212 132 L C 2.945 179.704 176.870 -0.184 0.000 1.075 132 L CA 1.281 56.029 54.840 -0.153 0.000 0.752 132 L CB -0.521 41.461 42.059 -0.128 0.000 0.891 132 L HN 0.195 nan 8.230 nan 0.000 0.432 133 E N -0.197 119.889 120.200 -0.189 0.000 2.072 133 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 133 E C 2.163 178.765 176.600 0.003 0.000 0.985 133 E CA 0.823 57.177 56.400 -0.076 0.000 0.801 133 E CB -0.052 29.453 29.700 -0.325 0.000 0.750 133 E HN 0.376 nan 8.360 nan 0.000 0.452 134 E N -0.169 119.998 120.200 -0.054 0.000 2.118 134 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 134 E C 1.907 178.477 176.600 -0.052 0.000 0.992 134 E CA 0.680 57.038 56.400 -0.069 0.000 0.804 134 E CB -0.478 29.134 29.700 -0.147 0.000 0.741 134 E HN 0.379 nan 8.360 nan 0.000 0.458 135 W N 0.220 121.443 121.300 -0.129 0.000 2.354 135 W HA -0.198 4.461 4.660 -0.001 0.000 0.315 135 W C 2.293 178.772 176.519 -0.067 0.000 1.206 135 W CA 1.295 58.561 57.345 -0.132 0.000 1.290 135 W CB -0.840 28.439 29.460 -0.302 0.000 1.152 135 W HN 0.177 nan 8.180 nan 0.000 0.489 136 Y N 0.424 120.845 120.300 0.201 0.000 2.151 136 Y HA -0.331 4.218 4.550 -0.002 0.000 0.284 136 Y C 2.385 178.323 175.900 0.064 0.000 1.166 136 Y CA 1.595 59.735 58.100 0.067 0.000 1.163 136 Y CB -0.507 37.930 38.460 -0.039 0.000 0.974 136 Y HN -0.093 nan 8.280 nan 0.000 0.511 137 K N -0.772 119.757 120.400 0.215 0.000 2.057 137 K HA -0.194 4.125 4.320 -0.001 0.000 0.206 137 K C 1.917 178.591 176.600 0.123 0.000 1.050 137 K CA 1.585 57.953 56.287 0.136 0.000 0.935 137 K CB -0.466 32.090 32.500 0.095 0.000 0.715 137 K HN 0.257 nan 8.250 nan 0.000 0.439 138 F N 1.805 121.753 119.950 -0.005 0.000 2.186 138 F HA -0.084 4.443 4.527 -0.001 0.000 0.299 138 F C 1.864 177.690 175.800 0.043 0.000 1.090 138 F CA 0.952 58.931 58.000 -0.035 0.000 1.307 138 F CB -0.073 38.823 39.000 -0.174 0.000 1.019 138 F HN -0.134 nan 8.300 nan 0.000 0.489 139 I N 0.946 121.599 120.570 0.139 0.000 2.226 139 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 139 I C 2.365 178.456 176.117 -0.045 0.000 1.100 139 I CA 1.848 63.190 61.300 0.071 0.000 1.374 139 I CB -0.570 37.537 38.000 0.179 0.000 1.057 139 I HN 0.276 nan 8.210 nan 0.000 0.413 140 E N 0.410 120.605 120.200 -0.008 0.000 2.274 140 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 140 E C 1.798 178.365 176.600 -0.055 0.000 0.996 140 E CA 0.806 57.199 56.400 -0.011 0.000 0.840 140 E CB -0.352 29.373 29.700 0.042 0.000 0.772 140 E HN 0.526 nan 8.360 nan 0.000 0.491 141 E N 0.750 120.868 120.200 -0.138 0.000 2.358 141 E HA -0.063 4.286 4.350 -0.001 0.000 0.195 141 E C 1.494 177.957 176.600 -0.228 0.000 1.010 141 E CA 1.134 57.432 56.400 -0.170 0.000 0.856 141 E CB 0.337 29.901 29.700 -0.226 0.000 0.795 141 E HN 0.378 nan 8.360 nan 0.000 0.504 142 S N -1.183 114.331 115.700 -0.309 0.000 2.663 142 S HA 0.217 4.686 4.470 -0.001 0.000 0.247 142 S C 0.553 175.120 174.600 -0.055 0.000 1.074 142 S CA -0.459 57.574 58.200 -0.278 0.000 0.955 142 S CB 0.509 63.324 63.200 -0.642 0.000 0.901 142 S HN -0.035 nan 8.310 nan 0.000 0.505 143 I N 2.354 122.916 120.570 -0.013 0.000 2.474 143 I HA 0.416 4.585 4.170 -0.001 0.000 0.294 143 I C -0.647 175.521 176.117 0.085 0.000 1.005 143 I CA -0.895 60.471 61.300 0.111 0.000 1.113 143 I CB 1.803 39.879 38.000 0.128 0.000 1.289 143 I HN 0.243 nan 8.210 nan 0.000 0.436 144 H N 5.893 124.968 119.070 0.008 0.000 2.723 144 H HA 0.441 4.996 4.556 -0.002 0.000 0.294 144 H C -1.197 174.097 175.328 -0.057 0.000 1.079 144 H CA -0.305 55.724 56.048 -0.032 0.000 1.411 144 H CB 0.814 30.547 29.762 -0.047 0.000 1.439 144 H HN 0.248 nan 8.280 nan 0.000 0.474 145 V N 6.513 126.098 119.914 -0.547 0.000 2.277 145 V HA 0.094 4.213 4.120 -0.001 0.000 0.269 145 V C 0.120 175.866 176.094 -0.580 0.000 1.036 145 V CA -0.809 61.151 62.300 -0.567 0.000 0.821 145 V CB 0.495 31.972 31.823 -0.576 0.000 1.052 145 V HN 0.763 nan 8.190 nan 0.000 0.462 146 Q N 3.727 123.193 119.800 -0.556 0.000 2.271 146 Q HA 0.530 4.869 4.340 -0.001 0.000 0.273 146 Q C -0.182 175.757 176.000 -0.102 0.000 1.051 146 Q CA 0.408 56.045 55.803 -0.275 0.000 0.901 146 Q CB 0.998 29.693 28.738 -0.072 0.000 1.174 146 Q HN 0.903 nan 8.270 nan 0.000 0.385 147 A N 4.770 127.537 122.820 -0.089 0.000 2.547 147 A HA 0.348 4.667 4.320 -0.001 0.000 0.279 147 A C -0.771 176.710 177.584 -0.172 0.000 1.088 147 A CA -0.679 51.315 52.037 -0.072 0.000 0.796 147 A CB 0.945 19.966 19.000 0.036 0.000 1.308 147 A HN 0.865 nan 8.150 nan 0.000 0.415 148 D N 0.868 121.066 120.400 -0.337 0.000 2.423 148 D HA 0.216 4.855 4.640 -0.001 0.000 0.212 148 D C -0.253 175.862 176.300 -0.308 0.000 1.060 148 D CA 0.672 54.391 54.000 -0.469 0.000 0.872 148 D CB 0.981 41.069 40.800 -1.187 0.000 1.012 148 D HN 0.407 nan 8.370 nan 0.000 0.503 149 L N 0.848 121.931 121.223 -0.232 0.000 2.565 149 L HA 0.374 4.713 4.340 -0.001 0.000 0.261 149 L C -1.940 174.905 176.870 -0.042 0.000 0.932 149 L CA -0.454 54.345 54.840 -0.068 0.000 0.878 149 L CB 2.342 44.441 42.059 0.067 0.000 1.333 149 L HN -0.247 nan 8.230 nan 0.000 0.409 150 I N 5.392 125.932 120.570 -0.049 0.000 2.377 150 I HA 0.448 4.617 4.170 -0.001 0.000 0.293 150 I C -0.458 175.648 176.117 -0.018 0.000 0.987 150 I CA -0.428 60.842 61.300 -0.050 0.000 1.185 150 I CB 1.647 39.549 38.000 -0.164 0.000 1.341 150 I HN 0.465 nan 8.210 nan 0.000 0.455 151 I N 6.551 127.131 120.570 0.017 0.000 2.312 151 I HA 0.150 4.319 4.170 -0.001 0.000 0.290 151 I C -0.929 175.215 176.117 0.044 0.000 1.008 151 I CA -0.664 60.648 61.300 0.020 0.000 1.226 151 I CB 0.862 38.873 38.000 0.019 0.000 1.371 151 I HN 0.448 nan 8.210 nan 0.000 0.468 152 Y N 7.933 128.157 120.300 -0.126 0.000 2.404 152 Y HA 0.354 4.903 4.550 -0.001 0.000 0.344 152 Y C -0.342 175.484 175.900 -0.124 0.000 0.970 152 Y CA -1.403 56.622 58.100 -0.124 0.000 1.180 152 Y CB 0.693 39.060 38.460 -0.155 0.000 1.138 152 Y HN 0.366 nan 8.280 nan 0.000 0.510 153 L N 8.168 129.410 121.223 0.031 0.000 2.395 153 L HA 0.272 4.611 4.340 -0.001 0.000 0.268 153 L C 0.765 177.447 176.870 -0.313 0.000 1.223 153 L CA 0.018 54.752 54.840 -0.177 0.000 1.093 153 L CB -0.268 41.716 42.059 -0.125 0.000 1.349 153 L HN 0.508 nan 8.230 nan 0.000 0.427 154 R N 2.223 122.298 120.500 -0.709 0.000 2.442 154 R HA 0.305 4.644 4.340 -0.001 0.000 0.291 154 R C -0.130 175.999 176.300 -0.285 0.000 1.069 154 R CA 0.190 55.812 56.100 -0.795 0.000 1.022 154 R CB 0.810 30.553 30.300 -0.929 0.000 0.976 154 R HN 0.607 nan 8.270 nan 0.000 0.443 155 T N -0.393 114.092 114.554 -0.116 0.000 2.843 155 T HA 0.293 4.642 4.350 -0.001 0.000 0.302 155 T C -0.482 174.154 174.700 -0.106 0.000 1.232 155 T CA -1.026 61.029 62.100 -0.075 0.000 1.009 155 T CB 1.435 70.272 68.868 -0.051 0.000 1.254 155 T HN 0.512 nan 8.240 nan 0.000 0.504 156 S N 0.625 116.235 115.700 -0.149 0.000 2.565 156 S HA 0.393 4.863 4.470 -0.001 0.000 0.274 156 S C -1.883 172.575 174.600 -0.237 0.000 1.309 156 S CA -1.052 56.986 58.200 -0.269 0.000 1.043 156 S CB 0.652 63.759 63.200 -0.155 0.000 0.939 156 S HN 0.525 nan 8.310 nan 0.000 0.504 157 P HA -0.135 nan 4.420 nan 0.000 0.217 157 P C 0.915 178.198 177.300 -0.029 0.000 1.148 157 P CA 1.314 64.330 63.100 -0.139 0.000 0.828 157 P CB 0.038 31.655 31.700 -0.137 0.000 0.783 158 E N -0.890 119.272 120.200 -0.064 0.000 2.072 158 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 158 E C 2.028 178.668 176.600 0.067 0.000 0.985 158 E CA 0.875 57.261 56.400 -0.023 0.000 0.801 158 E CB -1.213 28.448 29.700 -0.064 0.000 0.750 158 E HN 0.019 nan 8.360 nan 0.000 0.452 159 V N 1.128 121.055 119.914 0.021 0.000 2.407 159 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 159 V C 2.178 178.307 176.094 0.058 0.000 1.055 159 V CA 1.754 64.074 62.300 0.033 0.000 1.049 159 V CB -0.844 30.978 31.823 -0.002 0.000 0.662 159 V HN 0.351 nan 8.190 nan 0.000 0.455 160 A N -0.635 122.220 122.820 0.058 0.000 1.845 160 A HA -0.282 4.037 4.320 -0.001 0.000 0.215 160 A C 2.160 179.817 177.584 0.122 0.000 1.195 160 A CA 2.106 54.189 52.037 0.077 0.000 0.616 160 A CB -0.958 18.085 19.000 0.071 0.000 0.832 160 A HN 0.589 nan 8.150 nan 0.000 0.443 161 Y N 0.841 121.150 120.300 0.016 0.000 2.096 161 Y HA -0.326 4.223 4.550 -0.002 0.000 0.278 161 Y C 2.348 178.259 175.900 0.019 0.000 1.192 161 Y CA 2.558 60.673 58.100 0.024 0.000 1.143 161 Y CB -0.342 38.127 38.460 0.017 0.000 0.963 161 Y HN 0.517 nan 8.280 nan 0.000 0.505 162 E N -0.468 119.841 120.200 0.181 0.000 2.038 162 E HA -0.304 4.045 4.350 -0.001 0.000 0.195 162 E C 2.371 178.974 176.600 0.006 0.000 1.000 162 E CA 1.442 57.892 56.400 0.083 0.000 0.803 162 E CB -0.275 29.481 29.700 0.093 0.000 0.750 162 E HN 0.379 nan 8.360 nan 0.000 0.448 163 R N 0.698 121.211 120.500 0.021 0.000 2.105 163 R HA -0.158 4.181 4.340 -0.001 0.000 0.239 163 R C 2.196 178.489 176.300 -0.012 0.000 1.135 163 R CA 1.279 57.385 56.100 0.011 0.000 0.967 163 R CB -0.212 30.104 30.300 0.026 0.000 0.861 163 R HN 0.166 nan 8.270 nan 0.000 0.442 164 I N -0.116 120.434 120.570 -0.034 0.000 2.315 164 I HA -0.213 3.956 4.170 -0.001 0.000 0.248 164 I C 2.279 178.339 176.117 -0.094 0.000 1.117 164 I CA 0.985 62.251 61.300 -0.057 0.000 1.404 164 I CB -0.149 37.809 38.000 -0.069 0.000 1.071 164 I HN 0.068 nan 8.210 nan 0.000 0.419 165 R N 0.792 121.206 120.500 -0.142 0.000 2.096 165 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 165 R C 2.171 178.430 176.300 -0.068 0.000 1.127 165 R CA 1.233 57.252 56.100 -0.135 0.000 0.968 165 R CB -0.411 29.795 30.300 -0.158 0.000 0.861 165 R HN 0.432 nan 8.270 nan 0.000 0.440 166 Q N -0.269 119.505 119.800 -0.043 0.000 2.437 166 Q HA -0.036 4.303 4.340 -0.001 0.000 0.210 166 Q C 0.217 176.207 176.000 -0.017 0.000 0.972 166 Q CA 0.844 56.634 55.803 -0.021 0.000 0.903 166 Q CB 0.190 28.924 28.738 -0.007 0.000 0.967 166 Q HN 0.240 nan 8.270 nan 0.000 0.486 176 P HA 0.152 nan 4.420 nan 0.000 0.267 176 P C 0.819 178.315 177.300 0.327 0.000 1.201 176 P CA -0.126 63.108 63.100 0.223 0.000 0.775 176 P CB 1.256 33.045 31.700 0.150 0.000 0.854 177 L N 2.466 123.876 121.223 0.311 0.000 2.141 177 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 177 L C 2.482 179.421 176.870 0.115 0.000 1.094 177 L CA 1.908 56.837 54.840 0.148 0.000 0.763 177 L CB -0.746 41.118 42.059 -0.326 0.000 0.908 177 L HN 0.397 nan 8.230 nan 0.000 0.437 178 K N -1.571 118.900 120.400 0.119 0.000 2.063 178 K HA -0.296 4.024 4.320 -0.001 0.000 0.208 178 K C 2.206 178.917 176.600 0.185 0.000 1.048 178 K CA 1.971 58.330 56.287 0.120 0.000 0.928 178 K CB -0.538 32.028 32.500 0.109 0.000 0.713 178 K HN 0.414 nan 8.250 nan 0.000 0.442 179 Y N 1.183 121.544 120.300 0.103 0.000 2.145 179 Y HA -0.170 4.379 4.550 -0.002 0.000 0.286 179 Y C 1.679 177.657 175.900 0.130 0.000 1.145 179 Y CA 1.660 59.834 58.100 0.123 0.000 1.148 179 Y CB -0.227 38.323 38.460 0.150 0.000 0.981 179 Y HN 0.024 nan 8.280 nan 0.000 0.507 180 L N -0.319 121.013 121.223 0.181 0.000 2.131 180 L HA -0.262 4.078 4.340 -0.001 0.000 0.210 180 L C 2.506 179.418 176.870 0.070 0.000 1.092 180 L CA 1.496 56.395 54.840 0.098 0.000 0.759 180 L CB -0.503 41.665 42.059 0.181 0.000 0.903 180 L HN 0.274 nan 8.230 nan 0.000 0.435 181 Q N -0.197 119.650 119.800 0.078 0.000 2.046 181 Q HA -0.229 4.110 4.340 -0.001 0.000 0.200 181 Q C 2.144 178.205 176.000 0.101 0.000 0.975 181 Q CA 1.723 57.578 55.803 0.086 0.000 0.836 181 Q CB 0.034 28.807 28.738 0.059 0.000 0.896 181 Q HN 0.459 nan 8.270 nan 0.000 0.428 182 E N 0.223 120.450 120.200 0.045 0.000 2.058 182 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 182 E C 2.018 178.596 176.600 -0.037 0.000 0.997 182 E CA 1.107 57.512 56.400 0.007 0.000 0.801 182 E CB -0.130 29.568 29.700 -0.004 0.000 0.746 182 E HN 0.298 nan 8.360 nan 0.000 0.450 183 L N 0.135 121.282 121.223 -0.128 0.000 2.012 183 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 183 L C 2.655 179.578 176.870 0.087 0.000 1.073 183 L CA 1.664 56.424 54.840 -0.133 0.000 0.748 183 L CB -0.500 41.393 42.059 -0.276 0.000 0.891 183 L HN 0.283 nan 8.230 nan 0.000 0.431 184 H N 0.000 119.079 119.070 0.015 0.000 2.290 184 H HA -0.204 4.352 4.556 -0.001 0.000 0.298 184 H C 2.181 177.580 175.328 0.119 0.000 1.087 184 H CA 1.885 57.974 56.048 0.069 0.000 1.291 184 H CB 0.131 29.918 29.762 0.042 0.000 1.369 184 H HN 0.124 nan 8.280 nan 0.000 0.492 185 E N 0.440 120.652 120.200 0.019 0.000 2.085 185 E HA -0.147 4.202 4.350 -0.001 0.000 0.194 185 E C 2.581 179.171 176.600 -0.018 0.000 0.994 185 E CA 1.059 57.450 56.400 -0.015 0.000 0.801 185 E CB -0.396 29.343 29.700 0.065 0.000 0.743 185 E HN 0.542 nan 8.360 nan 0.000 0.453 186 L N -0.431 120.791 121.223 -0.001 0.000 2.093 186 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 186 L C 2.341 179.212 176.870 0.001 0.000 1.085 186 L CA 1.050 55.882 54.840 -0.014 0.000 0.755 186 L CB -0.293 41.727 42.059 -0.065 0.000 0.904 186 L HN 0.179 nan 8.230 nan 0.000 0.435 187 H N -0.513 118.523 119.070 -0.055 0.000 2.387 187 H HA -0.140 4.416 4.556 -0.001 0.000 0.299 187 H C 2.268 177.462 175.328 -0.224 0.000 1.090 187 H CA 1.385 57.390 56.048 -0.072 0.000 1.332 187 H CB 0.215 29.910 29.762 -0.112 0.000 1.386 187 H HN 0.221 nan 8.280 nan 0.000 0.516 188 E N 0.361 120.498 120.200 -0.105 0.000 2.047 188 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 188 E C 1.682 178.163 176.600 -0.198 0.000 0.987 188 E CA 1.024 57.300 56.400 -0.206 0.000 0.799 188 E CB -0.097 29.450 29.700 -0.256 0.000 0.752 188 E HN 0.551 nan 8.360 nan 0.000 0.449 189 D N 0.114 120.510 120.400 -0.007 0.000 2.133 189 D HA -0.182 4.457 4.640 -0.001 0.000 0.195 189 D C 1.602 177.924 176.300 0.037 0.000 0.997 189 D CA 0.916 54.960 54.000 0.074 0.000 0.840 189 D CB -0.420 40.416 40.800 0.059 0.000 0.947 189 D HN 0.277 nan 8.370 nan 0.000 0.452 190 W N 1.073 122.247 121.300 -0.209 0.000 2.408 190 W HA 0.035 4.694 4.660 -0.001 0.000 0.311 190 W C 1.798 178.170 176.519 -0.245 0.000 1.190 190 W CA 0.911 58.102 57.345 -0.257 0.000 1.321 190 W CB -0.597 28.702 29.460 -0.268 0.000 1.143 190 W HN -0.080 nan 8.180 nan 0.000 0.501 191 L N -0.067 120.866 121.223 -0.483 0.000 2.463 191 L HA -0.016 4.323 4.340 -0.001 0.000 0.219 191 L C 1.891 178.549 176.870 -0.352 0.000 1.088 191 L CA 0.004 54.433 54.840 -0.685 0.000 0.849 191 L CB -0.225 41.218 42.059 -1.027 0.000 1.012 191 L HN -0.039 nan 8.230 nan 0.000 0.468 192 I N -1.233 119.159 120.570 -0.297 0.000 3.341 192 I HA -0.008 4.162 4.170 -0.001 0.000 0.243 192 I C 2.240 178.233 176.117 -0.206 0.000 1.094 192 I CA 0.811 61.949 61.300 -0.270 0.000 1.507 192 I CB -1.187 36.576 38.000 -0.395 0.000 1.441 192 I HN 0.170 nan 8.210 nan 0.000 0.465 193 H N 1.645 120.692 119.070 -0.038 0.000 2.563 193 H HA 0.126 4.681 4.556 -0.002 0.000 0.272 193 H C 0.528 175.831 175.328 -0.042 0.000 1.005 193 H CA 0.036 56.065 56.048 -0.032 0.000 1.171 193 H CB -0.191 29.556 29.762 -0.025 0.000 1.351 193 H HN 0.389 nan 8.280 nan 0.000 0.602 201 K N 1.768 122.131 120.400 -0.062 0.000 2.368 201 K HA 0.476 4.795 4.320 -0.001 0.000 0.282 201 K C -0.174 176.383 176.600 -0.072 0.000 1.035 201 K CA -0.027 56.230 56.287 -0.051 0.000 0.973 201 K CB 1.203 33.700 32.500 -0.006 0.000 0.957 201 K HN 0.633 nan 8.250 nan 0.000 0.474 202 V N 4.289 124.146 119.914 -0.094 0.000 2.481 202 V HA 0.290 4.409 4.120 -0.001 0.000 0.286 202 V C -0.243 175.823 176.094 -0.045 0.000 1.042 202 V CA -0.976 61.258 62.300 -0.110 0.000 0.928 202 V CB 1.271 32.986 31.823 -0.181 0.000 0.986 202 V HN 0.520 nan 8.190 nan 0.000 0.462 203 L N 6.230 127.443 121.223 -0.017 0.000 2.372 203 L HA 0.629 4.968 4.340 -0.001 0.000 0.273 203 L C -0.564 176.310 176.870 0.007 0.000 0.989 203 L CA -0.075 54.769 54.840 0.006 0.000 0.841 203 L CB 1.747 43.824 42.059 0.030 0.000 1.225 203 L HN 0.437 nan 8.230 nan 0.000 0.414 204 V N 6.246 126.154 119.914 -0.011 0.000 2.432 204 V HA 0.448 4.567 4.120 -0.001 0.000 0.275 204 V C 0.220 176.257 176.094 -0.094 0.000 1.043 204 V CA -0.453 61.812 62.300 -0.059 0.000 0.925 204 V CB 1.105 32.884 31.823 -0.073 0.000 0.985 204 V HN 0.612 nan 8.190 nan 0.000 0.466 205 L N 3.367 124.500 121.223 -0.149 0.000 2.334 205 L HA 0.585 4.924 4.340 -0.001 0.000 0.276 205 L C -0.468 176.301 176.870 -0.168 0.000 1.014 205 L CA -0.673 54.090 54.840 -0.129 0.000 0.815 205 L CB 2.025 44.009 42.059 -0.126 0.000 1.268 205 L HN 0.538 nan 8.230 nan 0.000 0.428 206 D N 1.677 122.012 120.400 -0.109 0.000 2.313 206 D HA 0.430 5.069 4.640 -0.001 0.000 0.239 206 D C 0.163 176.419 176.300 -0.073 0.000 1.142 206 D CA -0.166 53.773 54.000 -0.101 0.000 0.847 206 D CB 1.946 42.707 40.800 -0.066 0.000 1.082 206 D HN 0.598 nan 8.370 nan 0.000 0.480 207 A N 3.823 126.593 122.820 -0.083 0.000 2.538 207 A HA 0.208 4.527 4.320 -0.001 0.000 0.269 207 A C 0.495 178.062 177.584 -0.029 0.000 1.231 207 A CA -0.410 51.598 52.037 -0.049 0.000 0.948 207 A CB 0.059 19.022 19.000 -0.060 0.000 1.110 207 A HN 0.488 nan 8.150 nan 0.000 0.529 208 D N 0.000 120.380 120.400 -0.034 0.000 6.856 208 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 208 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 208 D CB 0.000 40.782 40.800 -0.031 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683