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_A 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 IHQRRPQSCK 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 2.375 122.779 120.400 0.007 0.000 2.180 13 K HA 0.416 4.755 4.320 0.032 0.000 0.251 13 K C -0.256 176.403 176.600 0.098 0.000 1.014 13 K CA -0.725 55.592 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 0.624 nan 8.250 nan 0.000 0.490 14 Y N 0.997 121.308 120.300 0.018 0.000 2.511 14 Y HA 0.153 4.722 4.550 0.032 0.000 0.332 14 Y C 0.695 176.635 175.900 0.067 0.000 1.177 14 Y CA 0.573 58.694 58.100 0.035 0.000 1.422 14 Y CB 0.290 38.772 38.460 0.036 0.000 1.271 14 Y HN 0.796 nan 8.280 nan 0.000 0.550 15 A N 3.212 125.652 122.820 -0.632 0.000 2.899 15 A HA -0.262 4.077 4.320 0.032 0.000 0.257 15 A C 0.550 178.046 177.584 -0.147 0.000 1.335 15 A CA 1.012 52.761 52.037 -0.480 0.000 0.924 15 A CB -2.392 16.272 19.000 -0.561 0.000 1.105 15 A HN 0.807 nan 8.150 nan 0.000 0.765 16 E N -0.583 119.520 120.200 -0.161 0.000 2.442 16 E HA 0.289 4.659 4.350 0.032 0.000 0.262 16 E C 1.369 177.841 176.600 -0.214 0.000 1.004 16 E CA 0.879 57.092 56.400 -0.311 0.000 0.928 16 E CB 0.204 29.758 29.700 -0.244 0.000 0.937 16 E HN 1.636 nan 8.360 nan 0.000 0.446 17 G N 3.133 111.785 108.800 -0.246 0.000 2.416 17 G HA2 -0.330 3.649 3.960 0.032 0.000 0.301 17 G HA3 -0.330 3.649 3.960 0.032 0.000 0.301 17 G C 0.717 175.585 174.900 -0.054 0.000 0.985 17 G CA 1.179 46.212 45.100 -0.111 0.000 0.934 17 G HN 0.611 nan 8.290 nan 0.000 0.513 18 T N -4.382 110.150 114.554 -0.037 0.000 3.084 18 T HA 0.468 4.837 4.350 0.032 0.000 0.270 18 T C 0.425 175.132 174.700 0.011 0.000 1.008 18 T CA 0.060 62.146 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 0.259 nan 8.240 nan 0.000 0.538 19 Q N 2.425 122.252 119.800 0.045 0.000 2.353 19 Q HA 0.508 4.867 4.340 0.032 0.000 0.268 19 Q C -2.644 173.402 176.000 0.077 0.000 1.045 19 Q CA -1.912 53.930 55.803 0.066 0.000 0.811 19 Q CB 2.674 31.469 28.738 0.095 0.000 1.305 19 Q HN 0.277 nan 8.270 nan 0.000 0.447 20 P HA 0.221 nan 4.420 nan 0.000 0.289 20 P C -0.279 177.111 177.300 0.150 0.000 1.299 20 P CA -0.619 62.550 63.100 0.115 0.000 0.766 20 P CB 0.551 32.316 31.700 0.109 0.000 1.226 21 F N 0.534 120.507 119.950 0.039 0.000 2.612 21 F HA 0.026 4.573 4.527 0.033 0.000 0.389 21 F C 0.201 176.026 175.800 0.041 0.000 1.055 21 F CA 1.307 59.330 58.000 0.040 0.000 1.232 21 F CB -0.078 38.940 39.000 0.031 0.000 1.044 21 F HN 0.067 nan 8.300 nan 0.000 0.560 22 T N 6.287 120.661 114.554 -0.301 0.000 2.792 22 T HA 0.510 4.879 4.350 0.032 0.000 0.280 22 T C -0.825 173.756 174.700 -0.199 0.000 0.990 22 T CA -0.594 61.423 62.100 -0.139 0.000 0.960 22 T CB 1.355 70.190 68.868 -0.054 0.000 0.939 22 T HN 0.303 nan 8.240 nan 0.000 0.439 23 V N 5.191 125.083 119.914 -0.037 0.000 2.398 23 V HA 0.482 4.621 4.120 0.032 0.000 0.286 23 V C -0.285 175.824 176.094 0.025 0.000 1.026 23 V CA -0.836 61.463 62.300 -0.001 0.000 0.868 23 V CB 1.406 33.271 31.823 0.070 0.000 0.982 23 V HN 0.713 nan 8.190 nan 0.000 0.443 24 L N 5.640 126.895 121.223 0.052 0.000 2.296 24 L HA 0.539 4.899 4.340 0.032 0.000 0.286 24 L C -0.628 176.299 176.870 0.095 0.000 1.023 24 L CA -0.652 54.251 54.840 0.105 0.000 0.812 24 L CB 1.490 43.664 42.059 0.192 0.000 1.223 24 L HN 0.383 nan 8.230 nan 0.000 0.421 25 I N 3.496 124.127 120.570 0.101 0.000 2.312 25 I HA 0.297 4.486 4.170 0.032 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 0.733 38.802 38.000 0.114 0.000 1.403 25 I HN 0.578 nan 8.210 nan 0.000 0.484 26 E N 4.172 124.468 120.200 0.160 0.000 2.244 26 E HA 0.864 5.234 4.350 0.032 0.000 0.266 26 E C -0.000 176.770 176.600 0.283 0.000 0.914 26 E CA -0.718 55.837 56.400 0.259 0.000 0.794 26 E CB 3.027 32.839 29.700 0.185 0.000 1.210 26 E HN 0.790 nan 8.360 nan 0.000 0.414 27 G N 1.348 110.329 108.800 0.302 0.000 2.325 27 G HA2 0.028 4.007 3.960 0.032 0.000 0.297 27 G HA3 0.028 4.007 3.960 0.032 0.000 0.297 27 G C -0.869 173.939 174.900 -0.153 0.000 1.448 27 G CA -0.947 44.220 45.100 0.112 0.000 0.838 27 G HN 0.308 nan 8.290 nan 0.000 0.579 28 N N -0.662 117.891 118.700 -0.245 0.000 2.326 28 N HA 0.217 4.977 4.740 0.032 0.000 0.239 28 N C 0.928 176.490 175.510 0.087 0.000 1.301 28 N CA -0.318 52.645 53.050 -0.145 0.000 0.909 28 N CB 0.315 38.778 38.487 -0.040 0.000 1.156 28 N HN 0.453 nan 8.380 nan 0.000 0.462 29 I N 0.668 121.349 120.570 0.184 0.000 2.752 29 I HA -0.004 4.185 4.170 0.032 0.000 0.289 29 I C 1.526 177.733 176.117 0.150 0.000 1.197 29 I CA 0.640 62.079 61.300 0.231 0.000 1.432 29 I CB -0.040 38.145 38.000 0.310 0.000 1.359 29 I HN 0.769 nan 8.210 nan 0.000 0.571 30 G N 4.044 112.919 108.800 0.126 0.000 2.176 30 G HA2 -0.289 3.690 3.960 0.032 0.000 0.252 30 G HA3 -0.289 3.690 3.960 0.032 0.000 0.252 30 G C 0.696 175.632 174.900 0.060 0.000 1.024 30 G CA 0.484 45.633 45.100 0.082 0.000 0.755 30 G HN 0.810 nan 8.290 nan 0.000 0.507 31 S N -0.812 114.924 115.700 0.061 0.000 2.575 31 S HA 0.442 4.932 4.470 0.032 0.000 0.215 31 S C 1.885 176.499 174.600 0.024 0.000 0.966 31 S CA 0.928 59.147 58.200 0.031 0.000 0.911 31 S CB 0.474 63.688 63.200 0.024 0.000 0.780 31 S HN 2.288 nan 8.310 nan 0.000 0.514 32 G N 1.602 110.430 108.800 0.046 0.000 2.171 32 G HA2 -0.259 3.720 3.960 0.032 0.000 0.238 32 G HA3 -0.259 3.720 3.960 0.032 0.000 0.238 32 G C 0.594 175.546 174.900 0.085 0.000 1.039 32 G CA 0.376 45.508 45.100 0.053 0.000 0.759 32 G HN 0.502 nan 8.290 nan 0.000 0.501 33 K N -0.597 119.861 120.400 0.096 0.000 2.025 33 K HA -0.060 4.279 4.320 0.032 0.000 0.207 33 K C 2.688 179.382 176.600 0.157 0.000 1.049 33 K CA 1.873 58.242 56.287 0.136 0.000 0.933 33 K CB -0.253 32.324 32.500 0.128 0.000 0.714 33 K HN 0.419 nan 8.250 nan 0.000 0.438 34 T N 0.406 115.024 114.554 0.107 0.000 2.746 34 T HA -0.134 4.235 4.350 0.032 0.000 0.267 34 T C 1.996 176.740 174.700 0.074 0.000 1.039 34 T CA 1.686 63.836 62.100 0.083 0.000 1.142 34 T CB -0.431 68.472 68.868 0.058 0.000 0.866 34 T HN 0.203 nan 8.240 nan 0.000 0.444 35 T N 0.821 115.411 114.554 0.060 0.000 2.708 35 T HA -0.088 4.281 4.350 0.032 0.000 0.266 35 T C 1.611 176.262 174.700 -0.080 0.000 1.037 35 T CA 1.121 63.225 62.100 0.008 0.000 1.146 35 T CB -0.490 68.383 68.868 0.009 0.000 0.865 35 T HN 0.476 nan 8.240 nan 0.000 0.435 36 Y N 1.218 121.446 120.300 -0.119 0.000 2.165 36 Y HA -0.062 4.508 4.550 0.033 0.000 0.286 36 Y C 1.928 177.877 175.900 0.081 0.000 1.155 36 Y CA 1.180 59.212 58.100 -0.114 0.000 1.164 36 Y CB -0.365 38.106 38.460 0.018 0.000 0.978 36 Y HN 0.131 nan 8.280 nan 0.000 0.513 37 L N 0.168 121.498 121.223 0.178 0.000 2.291 37 L HA -0.176 4.183 4.340 0.032 0.000 0.214 37 L C 1.896 178.889 176.870 0.205 0.000 1.120 37 L CA 0.784 55.750 54.840 0.211 0.000 0.799 37 L CB -0.494 41.653 42.059 0.145 0.000 0.925 37 L HN 0.197 nan 8.230 nan 0.000 0.446 38 N N -0.854 117.913 118.700 0.113 0.000 2.364 38 N HA -0.180 4.579 4.740 0.032 0.000 0.183 38 N C 1.625 177.237 175.510 0.169 0.000 1.022 38 N CA 0.946 54.068 53.050 0.119 0.000 0.883 38 N CB -0.249 38.298 38.487 0.100 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 -0.056 0.000 2.521 39 H HA 0.063 4.639 4.556 0.034 0.000 0.286 39 H C 1.069 176.217 175.328 -0.299 0.000 1.034 39 H CA 0.464 56.378 56.048 -0.224 0.000 1.278 39 H CB -0.315 29.227 29.762 -0.368 0.000 1.386 39 H HN 0.257 nan 8.280 nan 0.000 0.567 40 F N -0.254 119.722 119.950 0.044 0.000 2.776 40 F HA 0.090 4.636 4.527 0.032 0.000 0.300 40 F C 2.194 177.996 175.800 0.002 0.000 1.116 40 F CA 0.088 58.157 58.000 0.115 0.000 1.375 40 F CB 0.290 39.359 39.000 0.114 0.000 1.109 40 F HN 0.059 nan 8.300 nan 0.000 0.585 41 E N 1.869 122.114 120.200 0.075 0.000 2.114 41 E HA -0.273 4.096 4.350 0.032 0.000 0.199 41 E C 1.875 178.404 176.600 -0.118 0.000 1.008 41 E CA 1.855 58.253 56.400 -0.004 0.000 0.810 41 E CB -0.162 29.525 29.700 -0.022 0.000 0.739 41 E HN 0.450 nan 8.360 nan 0.000 0.456 42 K N -0.910 119.278 120.400 -0.354 0.000 2.589 42 K HA -0.104 4.235 4.320 0.032 0.000 0.192 42 K C 0.170 176.471 176.600 -0.499 0.000 1.029 42 K CA 0.838 56.846 56.287 -0.465 0.000 1.031 42 K CB -0.043 32.109 32.500 -0.580 0.000 0.821 42 K HN 0.318 nan 8.250 nan 0.000 0.502 43 Y N 0.249 120.577 120.300 0.046 0.000 2.682 43 Y HA 0.291 4.860 4.550 0.032 0.000 0.251 43 Y C 1.292 177.230 175.900 0.063 0.000 1.172 43 Y CA -0.982 57.152 58.100 0.057 0.000 1.186 43 Y CB 0.662 39.175 38.460 0.089 0.000 1.216 43 Y HN -0.107 nan 8.280 nan 0.000 0.540 44 K N 1.017 121.498 120.400 0.134 0.000 2.127 44 K HA -0.205 4.135 4.320 0.032 0.000 0.208 44 K C 0.903 177.557 176.600 0.090 0.000 1.047 44 K CA 1.364 57.709 56.287 0.097 0.000 0.927 44 K CB -0.160 32.369 32.500 0.049 0.000 0.716 44 K HN 0.573 nan 8.250 nan 0.000 0.450 45 N N 0.725 119.478 118.700 0.089 0.000 2.459 45 N HA -0.115 4.645 4.740 0.032 0.000 0.181 45 N C 0.480 176.037 175.510 0.078 0.000 1.046 45 N CA 1.132 54.225 53.050 0.071 0.000 0.904 45 N CB 0.053 38.577 38.487 0.061 0.000 0.964 45 N HN 0.314 nan 8.380 nan 0.000 0.444 46 D N -0.477 119.988 120.400 0.108 0.000 2.479 46 D HA 0.332 4.991 4.640 0.032 0.000 0.221 46 D C -0.256 176.099 176.300 0.092 0.000 1.104 46 D CA 0.070 54.125 54.000 0.091 0.000 0.849 46 D CB 1.313 42.168 40.800 0.092 0.000 1.072 46 D HN 0.040 nan 8.370 nan 0.000 0.502 47 I N 0.642 121.283 120.570 0.119 0.000 2.499 47 I HA 0.207 4.397 4.170 0.032 0.000 0.288 47 I C -0.857 175.314 176.117 0.089 0.000 1.048 47 I CA -0.873 60.495 61.300 0.114 0.000 1.062 47 I CB 2.102 40.205 38.000 0.172 0.000 1.238 47 I HN -0.026 nan 8.210 nan 0.000 0.426 48 C N 7.916 127.255 119.300 0.064 0.000 2.555 48 C HA 0.515 4.995 4.460 0.032 0.000 0.385 48 C C -0.300 174.708 174.990 0.029 0.000 1.296 48 C CA -0.289 58.755 59.018 0.043 0.000 1.757 48 C CB -0.615 27.147 27.740 0.036 0.000 2.445 48 C HN 0.589 nan 8.230 nan 0.000 0.571 49 L N 8.303 129.541 121.223 0.024 0.000 2.401 49 L HA 0.566 4.926 4.340 0.032 0.000 0.263 49 L C -0.865 176.002 176.870 -0.006 0.000 1.004 49 L CA -0.040 54.806 54.840 0.011 0.000 0.881 49 L CB 0.805 42.892 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 0.490 4.850 4.340 0.032 0.000 0.286 50 L C 0.779 177.617 176.870 -0.054 0.000 1.024 50 L CA -0.563 54.249 54.840 -0.046 0.000 0.826 50 L CB 1.505 43.525 42.059 -0.064 0.000 1.211 50 L HN 0.651 nan 8.230 nan 0.000 0.422 51 T N -0.808 113.713 114.554 -0.054 0.000 2.813 51 T HA 0.127 4.496 4.350 0.032 0.000 0.297 51 T C 0.265 174.898 174.700 -0.110 0.000 1.036 51 T CA -0.695 61.371 62.100 -0.057 0.000 1.044 51 T CB 1.093 69.932 68.868 -0.048 0.000 0.993 51 T HN 0.583 nan 8.240 nan 0.000 0.535 52 E N 2.506 122.639 120.200 -0.111 0.000 2.558 52 E HA 0.026 4.396 4.350 0.032 0.000 0.255 52 E C -1.764 174.594 176.600 -0.403 0.000 0.968 52 E CA -1.372 54.907 56.400 -0.202 0.000 0.939 52 E CB 0.382 29.999 29.700 -0.138 0.000 0.921 52 E HN 0.468 nan 8.360 nan 0.000 0.477 53 P HA -0.003 nan 4.420 nan 0.000 0.226 53 P C 0.579 177.101 177.300 -1.297 0.000 1.783 53 P CA 0.103 62.791 63.100 -0.687 0.000 0.980 53 P CB 0.027 31.441 31.700 -0.477 0.000 1.967 54 V N 0.641 119.969 119.914 -0.977 0.000 2.453 54 V HA -0.199 3.940 4.120 0.032 0.000 0.247 54 V C 2.420 178.311 176.094 -0.338 0.000 1.048 54 V CA 1.449 63.291 62.300 -0.762 0.000 1.049 54 V CB -1.080 30.569 31.823 -0.290 0.000 0.672 54 V HN 0.249 nan 8.190 nan 0.000 0.457 55 E N 1.367 121.415 120.200 -0.254 0.000 2.085 55 E HA -0.250 4.119 4.350 0.032 0.000 0.194 55 E C 2.104 178.680 176.600 -0.040 0.000 0.994 55 E CA 1.352 57.690 56.400 -0.104 0.000 0.801 55 E CB -0.424 29.221 29.700 -0.092 0.000 0.743 55 E HN 0.623 nan 8.360 nan 0.000 0.453 56 K N 0.040 120.388 120.400 -0.085 0.000 2.057 56 K HA -0.129 4.210 4.320 0.032 0.000 0.207 56 K C 2.037 178.868 176.600 0.385 0.000 1.049 56 K CA 1.242 57.597 56.287 0.113 0.000 0.931 56 K CB -0.160 32.390 32.500 0.084 0.000 0.714 56 K HN 0.240 nan 8.250 nan 0.000 0.440 57 W N 1.102 122.538 121.300 0.227 0.000 2.467 57 W HA 0.022 4.701 4.660 0.032 0.000 0.275 57 W C 1.779 178.404 176.519 0.176 0.000 1.239 57 W CA 0.218 57.745 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 -0.174 120.503 120.500 0.294 0.000 2.246 58 R HA -0.026 4.333 4.340 0.032 0.000 0.199 58 R C -0.035 176.312 176.300 0.077 0.000 0.984 58 R CA 0.468 56.657 56.100 0.150 0.000 1.015 58 R CB -0.170 30.189 30.300 0.098 0.000 0.930 58 R HN -0.035 nan 8.270 nan 0.000 0.475 59 N N 0.136 118.887 118.700 0.086 0.000 2.707 59 N HA 0.073 4.832 4.740 0.032 0.000 0.249 59 N C -1.656 173.873 175.510 0.031 0.000 1.299 59 N CA -0.156 52.916 53.050 0.036 0.000 0.769 59 N CB 1.238 39.740 38.487 0.025 0.000 1.236 59 N HN -0.258 nan 8.380 nan 0.000 0.524 60 V N 2.916 122.816 119.914 -0.023 0.000 2.284 60 V HA 0.318 4.458 4.120 0.032 0.000 0.260 60 V C 0.341 176.385 176.094 -0.083 0.000 1.084 60 V CA -0.870 61.367 62.300 -0.106 0.000 0.894 60 V CB 0.235 31.869 31.823 -0.315 0.000 1.119 60 V HN 0.656 nan 8.190 nan 0.000 0.484 61 N N 4.427 123.101 118.700 -0.043 0.000 2.707 61 N HA -0.254 4.505 4.740 0.032 0.000 0.253 61 N C 1.317 176.808 175.510 -0.031 0.000 0.998 61 N CA 1.419 54.451 53.050 -0.030 0.000 0.751 61 N CB -0.877 37.591 38.487 -0.032 0.000 0.920 61 N HN 1.313 nan 8.380 nan 0.000 0.539 62 G N -2.889 105.894 108.800 -0.028 0.000 2.317 62 G HA2 -0.343 3.636 3.960 0.032 0.000 0.227 62 G HA3 -0.343 3.636 3.960 0.032 0.000 0.227 62 G C 0.083 174.954 174.900 -0.048 0.000 1.042 62 G CA 0.160 45.242 45.100 -0.030 0.000 0.623 62 G HN 0.476 nan 8.290 nan 0.000 0.509 63 V N 2.085 121.958 119.914 -0.068 0.000 2.614 63 V HA 0.447 4.586 4.120 0.032 0.000 0.291 63 V C 0.207 176.238 176.094 -0.104 0.000 1.049 63 V CA -0.085 62.149 62.300 -0.110 0.000 1.038 63 V CB 1.741 33.484 31.823 -0.135 0.000 0.980 63 V HN 0.345 nan 8.190 nan 0.000 0.481 64 D N 4.003 124.324 120.400 -0.133 0.000 2.467 64 D HA 0.267 4.926 4.640 0.032 0.000 0.220 64 D C 0.854 177.058 176.300 -0.159 0.000 1.103 64 D CA -0.128 53.817 54.000 -0.091 0.000 0.886 64 D CB 1.165 41.920 40.800 -0.076 0.000 1.025 64 D HN 0.479 nan 8.370 nan 0.000 0.514 65 L N 3.081 124.266 121.223 -0.064 0.000 2.093 65 L HA -0.162 4.197 4.340 0.032 0.000 0.208 65 L C 2.237 179.014 176.870 -0.156 0.000 1.085 65 L CA 0.502 55.307 54.840 -0.059 0.000 0.755 65 L CB -0.172 42.012 42.059 0.210 0.000 0.904 65 L HN 0.391 nan 8.230 nan 0.000 0.435 66 L N 0.399 121.574 121.223 -0.079 0.000 2.012 66 L HA -0.247 4.113 4.340 0.032 0.000 0.210 66 L C 2.403 179.068 176.870 -0.341 0.000 1.073 66 L CA 1.953 56.562 54.840 -0.386 0.000 0.748 66 L CB -0.477 41.616 42.059 0.056 0.000 0.891 66 L HN 0.237 nan 8.230 nan 0.000 0.431 67 E N -0.551 119.557 120.200 -0.154 0.000 2.031 67 E HA -0.226 4.144 4.350 0.032 0.000 0.193 67 E C 2.222 178.711 176.600 -0.186 0.000 0.994 67 E CA 1.653 57.993 56.400 -0.101 0.000 0.800 67 E CB -0.357 29.286 29.700 -0.095 0.000 0.752 67 E HN 0.562 nan 8.360 nan 0.000 0.447 68 L N 0.495 121.513 121.223 -0.342 0.000 2.187 68 L HA -0.181 4.178 4.340 0.032 0.000 0.213 68 L C 2.663 179.366 176.870 -0.277 0.000 1.100 68 L CA 0.775 55.309 54.840 -0.510 0.000 0.765 68 L CB -0.360 40.972 42.059 -1.212 0.000 0.904 68 L HN 0.432 nan 8.230 nan 0.000 0.437 69 M N -1.169 118.251 119.600 -0.299 0.000 2.160 69 M HA -0.196 4.304 4.480 0.032 0.000 0.264 69 M C 2.244 178.409 176.300 -0.225 0.000 1.073 69 M CA 1.881 57.014 55.300 -0.278 0.000 1.142 69 M CB -0.345 31.807 32.600 -0.746 0.000 1.358 69 M HN 0.159 nan 8.290 nan 0.000 0.422 70 Y N 0.205 120.394 120.300 -0.186 0.000 2.293 70 Y HA -0.228 4.336 4.550 0.022 0.000 0.291 70 Y C 2.586 178.439 175.900 -0.079 0.000 1.137 70 Y CA 1.209 59.231 58.100 -0.131 0.000 1.202 70 Y CB -0.120 38.262 38.460 -0.131 0.000 0.990 70 Y HN 0.257 nan 8.280 nan 0.000 0.537 71 K N -0.100 120.340 120.400 0.067 0.000 2.057 71 K HA -0.164 4.176 4.320 0.032 0.000 0.206 71 K C -0.133 176.509 176.600 0.070 0.000 1.050 71 K CA 1.666 57.978 56.287 0.043 0.000 0.935 71 K CB 0.230 32.728 32.500 -0.004 0.000 0.715 71 K HN 0.042 nan 8.250 nan 0.000 0.439 72 D N -1.300 119.163 120.400 0.105 0.000 2.668 72 D HA 0.170 4.829 4.640 0.032 0.000 0.247 72 D C -2.400 174.001 176.300 0.169 0.000 1.268 72 D CA -1.723 52.370 54.000 0.154 0.000 0.842 72 D CB 1.325 42.263 40.800 0.230 0.000 1.399 72 D HN -0.139 nan 8.370 nan 0.000 0.530 73 P HA -0.088 nan 4.420 nan 0.000 0.217 73 P C 1.286 178.633 177.300 0.078 0.000 1.150 73 P CA 0.861 64.010 63.100 0.082 0.000 0.832 73 P CB 0.330 32.065 31.700 0.058 0.000 0.787 74 K N -0.180 120.254 120.400 0.057 0.000 2.211 74 K HA -0.169 4.170 4.320 0.032 0.000 0.204 74 K C 2.005 178.596 176.600 -0.015 0.000 1.047 74 K CA 1.114 57.417 56.287 0.027 0.000 0.935 74 K CB -0.133 32.378 32.500 0.019 0.000 0.728 74 K HN 0.218 nan 8.250 nan 0.000 0.452 75 K N -0.871 119.508 120.400 -0.035 0.000 2.262 75 K HA -0.023 4.317 4.320 0.032 0.000 0.200 75 K C 1.180 177.573 176.600 -0.345 0.000 1.058 75 K CA 0.326 56.480 56.287 -0.222 0.000 0.974 75 K CB 0.248 32.576 32.500 -0.286 0.000 0.910 75 K HN 0.092 nan 8.250 nan 0.000 0.484 76 W N 0.252 121.550 121.300 -0.003 0.000 3.177 76 W HA 0.296 4.971 4.660 0.025 0.000 0.309 76 W C 1.737 178.277 176.519 0.034 0.000 1.224 76 W CA 0.096 57.441 57.345 -0.000 0.000 1.718 76 W CB 0.493 29.933 29.460 -0.033 0.000 1.078 76 W HN 0.110 nan 8.180 nan 0.000 0.618 77 A N 0.720 123.658 122.820 0.196 0.000 1.877 77 A HA -0.243 4.097 4.320 0.032 0.000 0.216 77 A C 1.901 179.593 177.584 0.179 0.000 1.186 77 A CA 2.105 54.259 52.037 0.194 0.000 0.620 77 A CB -0.734 18.349 19.000 0.139 0.000 0.822 77 A HN 0.280 nan 8.150 nan 0.000 0.443 78 M N 0.833 120.491 119.600 0.095 0.000 2.065 78 M HA -0.067 4.433 4.480 0.032 0.000 0.259 78 M C -0.851 175.463 176.300 0.023 0.000 1.071 78 M CA 2.571 57.895 55.300 0.040 0.000 1.109 78 M CB -1.156 31.443 32.600 -0.002 0.000 1.313 78 M HN 0.222 nan 8.290 nan 0.000 0.408 79 P HA -0.156 nan 4.420 nan 0.000 0.216 79 P C 1.767 179.135 177.300 0.114 0.000 1.153 79 P CA 1.471 64.615 63.100 0.073 0.000 0.848 79 P CB -0.614 31.169 31.700 0.139 0.000 0.787 80 F N 1.557 121.539 119.950 0.053 0.000 2.046 80 F HA -0.197 4.352 4.527 0.037 0.000 0.297 80 F C 2.325 178.029 175.800 -0.160 0.000 1.123 80 F CA 1.797 59.774 58.000 -0.037 0.000 1.199 80 F CB -1.058 37.901 39.000 -0.067 0.000 0.972 80 F HN -0.221 nan 8.300 nan 0.000 0.474 81 Q N 0.212 119.803 119.800 -0.348 0.000 2.096 81 Q HA -0.200 4.159 4.340 0.032 0.000 0.204 81 Q C 2.606 178.364 176.000 -0.403 0.000 0.982 81 Q CA 1.673 57.201 55.803 -0.459 0.000 0.850 81 Q CB -1.175 27.492 28.738 -0.118 0.000 0.901 81 Q HN 0.517 nan 8.270 nan 0.000 0.422 82 S N -0.217 115.319 115.700 -0.274 0.000 2.365 82 S HA -0.214 4.276 4.470 0.032 0.000 0.225 82 S C 1.851 176.273 174.600 -0.296 0.000 1.039 82 S CA 1.289 59.304 58.200 -0.309 0.000 1.033 82 S CB -0.325 62.727 63.200 -0.246 0.000 0.887 82 S HN 0.464 nan 8.310 nan 0.000 0.447 83 Y N 1.982 122.056 120.300 -0.377 0.000 2.181 83 Y HA -0.067 4.501 4.550 0.030 0.000 0.288 83 Y C 2.258 177.908 175.900 -0.416 0.000 1.146 83 Y CA 1.240 59.139 58.100 -0.335 0.000 1.164 83 Y CB -0.768 37.549 38.460 -0.239 0.000 0.982 83 Y HN 0.116 nan 8.280 nan 0.000 0.515 84 V N -0.532 118.883 119.914 -0.832 0.000 2.255 84 V HA -0.387 3.752 4.120 0.032 0.000 0.247 84 V C 2.310 178.134 176.094 -0.450 0.000 1.051 84 V CA 2.533 64.293 62.300 -0.901 0.000 1.018 84 V CB -1.270 29.813 31.823 -1.232 0.000 0.641 84 V HN 0.440 nan 8.190 nan 0.000 0.445 85 T N 0.460 114.784 114.554 -0.383 0.000 2.665 85 T HA -0.260 4.110 4.350 0.032 0.000 0.268 85 T C 1.867 176.421 174.700 -0.243 0.000 1.035 85 T CA 2.142 64.098 62.100 -0.241 0.000 1.151 85 T CB -0.430 68.257 68.868 -0.301 0.000 0.862 85 T HN 0.317 nan 8.240 nan 0.000 0.438 86 L N 1.623 122.650 121.223 -0.328 0.000 1.989 86 L HA -0.126 4.233 4.340 0.032 0.000 0.211 86 L C 2.757 179.481 176.870 -0.244 0.000 1.071 86 L CA 2.544 57.216 54.840 -0.279 0.000 0.749 86 L CB -1.438 40.459 42.059 -0.269 0.000 0.890 86 L HN 0.470 nan 8.230 nan 0.000 0.431 87 T N -3.638 110.708 114.554 -0.346 0.000 2.833 87 T HA -0.206 4.163 4.350 0.032 0.000 0.269 87 T C 1.925 176.552 174.700 -0.122 0.000 1.054 87 T CA 1.468 63.438 62.100 -0.217 0.000 1.135 87 T CB -0.442 68.350 68.868 -0.126 0.000 0.869 87 T HN 0.221 nan 8.240 nan 0.000 0.466 88 M N 1.208 120.745 119.600 -0.106 0.000 2.067 88 M HA 0.115 4.614 4.480 0.032 0.000 0.260 88 M C 2.489 178.739 176.300 -0.083 0.000 1.069 88 M CA 1.270 56.497 55.300 -0.122 0.000 1.117 88 M CB -1.393 31.165 32.600 -0.071 0.000 1.334 88 M HN 0.304 nan 8.290 nan 0.000 0.407 89 L N -0.397 120.828 121.223 0.003 0.000 2.079 89 L HA -0.277 4.082 4.340 0.032 0.000 0.210 89 L C 2.556 179.459 176.870 0.056 0.000 1.081 89 L CA 1.344 56.227 54.840 0.071 0.000 0.752 89 L CB -0.644 41.432 42.059 0.029 0.000 0.896 89 L HN 0.425 nan 8.230 nan 0.000 0.433 90 Q N -0.766 119.029 119.800 -0.009 0.000 2.096 90 Q HA -0.187 4.173 4.340 0.032 0.000 0.204 90 Q C 2.423 178.415 176.000 -0.013 0.000 0.982 90 Q CA 1.967 57.770 55.803 -0.000 0.000 0.850 90 Q CB -0.027 28.692 28.738 -0.033 0.000 0.901 90 Q HN 0.412 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 4.374 4.470 0.032 0.000 0.221 91 S C 1.623 176.173 174.600 -0.084 0.000 1.031 91 S CA 0.689 58.819 58.200 -0.117 0.000 0.982 91 S CB -0.231 62.841 63.200 -0.214 0.000 0.853 91 S HN 0.422 nan 8.310 nan 0.000 0.458 92 H N 1.359 120.407 119.070 -0.038 0.000 2.457 92 H HA -0.034 4.541 4.556 0.032 0.000 0.297 92 H C 2.286 177.591 175.328 -0.039 0.000 1.092 92 H CA 1.797 57.815 56.048 -0.050 0.000 1.309 92 H CB -0.309 29.401 29.762 -0.086 0.000 1.382 92 H HN 0.585 nan 8.280 nan 0.000 0.535 93 T N -3.084 111.532 114.554 0.104 0.000 2.985 93 T HA 0.434 4.804 4.350 0.032 0.000 0.254 93 T C 1.081 175.796 174.700 0.025 0.000 1.021 93 T CA 0.215 62.343 62.100 0.047 0.000 0.957 93 T CB 0.069 68.998 68.868 0.101 0.000 1.047 93 T HN 0.317 nan 8.240 nan 0.000 0.511 94 A N 4.387 127.229 122.820 0.037 0.000 2.580 94 A HA 0.407 4.747 4.320 0.032 0.000 0.244 94 A C -1.969 175.625 177.584 0.016 0.000 1.045 94 A CA -0.748 51.305 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 0.391 nan 8.150 nan 0.000 0.512 95 P HA 0.379 nan 4.420 nan 0.000 0.278 95 P C -0.251 177.059 177.300 0.016 0.000 1.238 95 P CA 0.027 63.133 63.100 0.010 0.000 0.794 95 P CB 1.434 33.142 31.700 0.013 0.000 0.955 96 T N 1.082 115.647 114.554 0.019 0.000 2.942 96 T HA 0.245 4.615 4.350 0.032 0.000 0.327 96 T C 0.607 175.323 174.700 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 1.458 120.175 118.700 0.027 0.000 2.415 97 N HA 0.078 4.837 4.740 0.032 0.000 0.176 97 N C 0.323 175.853 175.510 0.033 0.000 1.042 97 N CA 0.344 53.410 53.050 0.027 0.000 0.902 97 N CB 0.246 38.747 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 2.397 98 K HA 0.036 4.376 4.320 0.032 0.000 0.265 98 K C 0.998 177.629 176.600 0.053 0.000 0.982 98 K CA 0.076 56.391 56.287 0.046 0.000 0.931 98 K CB 0.780 33.311 32.500 0.053 0.000 0.943 98 K HN -0.100 nan 8.250 nan 0.000 0.501 99 K N 0.532 120.965 120.400 0.054 0.000 2.367 99 K HA 0.124 4.463 4.320 0.032 0.000 0.194 99 K C 0.234 176.891 176.600 0.094 0.000 1.027 99 K CA -0.051 56.273 56.287 0.061 0.000 1.075 99 K CB -0.095 32.427 32.500 0.037 0.000 0.845 99 K HN 0.353 nan 8.250 nan 0.000 0.529 100 L N 0.094 121.376 121.223 0.098 0.000 2.455 100 L HA 0.386 4.746 4.340 0.032 0.000 0.264 100 L C -1.516 175.418 176.870 0.106 0.000 0.968 100 L CA -0.437 54.486 54.840 0.138 0.000 0.827 100 L CB 2.078 44.211 42.059 0.123 0.000 1.317 100 L HN -0.237 nan 8.230 nan 0.000 0.407 101 K N 5.059 125.523 120.400 0.106 0.000 2.397 101 K HA 0.660 4.999 4.320 0.032 0.000 0.253 101 K C -1.683 174.936 176.600 0.030 0.000 0.932 101 K CA -0.557 55.764 56.287 0.057 0.000 0.795 101 K CB 1.421 33.950 32.500 0.049 0.000 1.159 101 K HN 0.662 nan 8.250 nan 0.000 0.424 102 I N 4.735 125.297 120.570 -0.013 0.000 2.418 102 I HA 0.347 4.537 4.170 0.032 0.000 0.287 102 I C -0.503 175.587 176.117 -0.046 0.000 1.008 102 I CA -0.581 60.683 61.300 -0.060 0.000 1.104 102 I CB 1.877 39.756 38.000 -0.203 0.000 1.264 102 I HN 0.484 nan 8.210 nan 0.000 0.438 103 M N 5.348 124.936 119.600 -0.021 0.000 2.311 103 M HA 0.315 4.814 4.480 0.032 0.000 0.325 103 M C -0.324 175.983 176.300 0.013 0.000 1.061 103 M CA -0.550 54.736 55.300 -0.024 0.000 0.957 103 M CB 2.137 34.711 32.600 -0.045 0.000 1.646 103 M HN 0.492 nan 8.290 nan 0.000 0.434 104 E N 5.196 125.401 120.200 0.009 0.000 2.223 104 E HA 0.255 4.624 4.350 0.032 0.000 0.282 104 E C -0.473 176.175 176.600 0.079 0.000 1.046 104 E CA -0.154 56.280 56.400 0.057 0.000 0.857 104 E CB 0.624 30.352 29.700 0.046 0.000 1.055 104 E HN 0.551 nan 8.360 nan 0.000 0.409 105 R N 1.191 121.784 120.500 0.156 0.000 3.824 105 R HA -0.193 4.167 4.340 0.032 0.000 0.502 105 R C -0.862 175.539 176.300 0.168 0.000 0.241 105 R CA 1.105 57.337 56.100 0.219 0.000 1.568 105 R CB -1.647 28.789 30.300 0.228 0.000 1.045 105 R HN 0.908 nan 8.270 nan 0.000 0.545 106 S N -1.767 114.047 115.700 0.190 0.000 2.636 106 S HA 0.375 4.865 4.470 0.032 0.000 0.266 106 S C 0.600 175.233 174.600 0.054 0.000 1.147 106 S CA -0.351 57.951 58.200 0.170 0.000 0.815 106 S CB 1.153 64.606 63.200 0.421 0.000 1.119 106 S HN 0.731 nan 8.310 nan 0.000 0.470 107 I N 0.508 121.081 120.570 0.005 0.000 2.315 107 I HA -0.102 4.087 4.170 0.032 0.000 0.251 107 I C 1.628 177.414 176.117 -0.553 0.000 1.125 107 I CA 1.667 62.790 61.300 -0.295 0.000 1.392 107 I CB -0.252 37.503 38.000 -0.407 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 -0.279 0.000 2.084 108 F HA -0.215 4.330 4.527 0.031 0.000 0.296 108 F C 2.837 178.118 175.800 -0.865 0.000 1.111 108 F CA 1.378 58.964 58.000 -0.690 0.000 1.224 108 F CB -1.082 37.702 39.000 -0.360 0.000 0.991 108 F HN 0.099 nan 8.300 nan 0.000 0.471 109 S N 0.749 116.285 115.700 -0.272 0.000 2.383 109 S HA -0.211 4.279 4.470 0.032 0.000 0.229 109 S C 2.211 176.823 174.600 0.020 0.000 1.030 109 S CA 0.818 58.925 58.200 -0.156 0.000 1.002 109 S CB -1.099 62.299 63.200 0.330 0.000 0.829 109 S HN 0.343 nan 8.310 nan 0.000 0.467 110 A N 2.538 125.354 122.820 -0.008 0.000 1.883 110 A HA -0.125 4.215 4.320 0.032 0.000 0.217 110 A C 2.300 179.825 177.584 -0.099 0.000 1.186 110 A CA 1.701 53.748 52.037 0.016 0.000 0.624 110 A CB -0.685 18.258 19.000 -0.095 0.000 0.822 110 A HN 0.535 nan 8.150 nan 0.000 0.444 111 R N -1.749 118.466 120.500 -0.475 0.000 2.055 111 R HA -0.083 4.276 4.340 0.032 0.000 0.228 111 R C 1.996 178.064 176.300 -0.386 0.000 1.143 111 R CA 1.683 57.351 56.100 -0.721 0.000 0.945 111 R CB -0.436 28.934 30.300 -1.550 0.000 0.841 111 R HN 0.644 nan 8.270 nan 0.000 0.429 112 Y N -0.794 119.241 120.300 -0.441 0.000 2.457 112 Y HA -0.122 4.446 4.550 0.030 0.000 0.292 112 Y C 2.232 177.931 175.900 -0.335 0.000 1.125 112 Y CA 0.164 58.000 58.100 -0.441 0.000 1.254 112 Y CB 0.336 38.322 38.460 -0.790 0.000 1.012 112 Y HN 0.229 nan 8.280 nan 0.000 0.555 113 C N -1.982 117.204 119.300 -0.191 0.000 2.463 113 C HA 0.103 4.583 4.460 0.032 0.000 0.322 113 C C 2.226 177.088 174.990 -0.213 0.000 1.556 113 C CA -0.328 58.529 59.018 -0.267 0.000 2.225 113 C CB -1.109 26.324 27.740 -0.511 0.000 1.995 113 C HN 0.341 nan 8.230 nan 0.000 0.678 114 F N 1.743 121.689 119.950 -0.007 0.000 2.084 114 F HA -0.116 4.426 4.527 0.026 0.000 0.296 114 F C 2.495 178.346 175.800 0.084 0.000 1.111 114 F CA 1.616 59.655 58.000 0.064 0.000 1.224 114 F CB -1.105 37.946 39.000 0.085 0.000 0.991 114 F HN -0.056 nan 8.300 nan 0.000 0.471 115 V N 0.082 120.144 119.914 0.247 0.000 2.287 115 V HA -0.304 3.835 4.120 0.032 0.000 0.248 115 V C 2.386 178.616 176.094 0.227 0.000 1.053 115 V CA 2.242 64.686 62.300 0.240 0.000 1.027 115 V CB -0.592 31.385 31.823 0.256 0.000 0.646 115 V HN 0.265 nan 8.190 nan 0.000 0.447 116 E N 0.919 121.216 120.200 0.163 0.000 2.070 116 E HA -0.260 4.110 4.350 0.032 0.000 0.197 116 E C 2.098 178.718 176.600 0.033 0.000 1.004 116 E CA 2.072 58.528 56.400 0.092 0.000 0.805 116 E CB -0.625 29.107 29.700 0.054 0.000 0.744 116 E HN 0.638 nan 8.360 nan 0.000 0.451 117 N N -0.748 117.975 118.700 0.039 0.000 2.120 117 N HA -0.157 4.602 4.740 0.032 0.000 0.188 117 N C 1.932 177.508 175.510 0.110 0.000 1.024 117 N CA 1.383 54.459 53.050 0.044 0.000 0.852 117 N CB -0.131 38.352 38.487 -0.007 0.000 1.003 117 N HN 0.264 nan 8.380 nan 0.000 0.424 118 M N 0.587 120.286 119.600 0.164 0.000 2.213 118 M HA -0.145 4.354 4.480 0.032 0.000 0.263 118 M C 2.354 178.719 176.300 0.108 0.000 1.062 118 M CA 1.187 56.593 55.300 0.177 0.000 1.105 118 M CB -0.094 32.634 32.600 0.213 0.000 1.385 118 M HN 0.131 nan 8.290 nan 0.000 0.417 119 R N 0.145 120.680 120.500 0.058 0.000 2.062 119 R HA -0.135 4.224 4.340 0.032 0.000 0.231 119 R C 2.175 178.438 176.300 -0.062 0.000 1.136 119 R CA 1.580 57.646 56.100 -0.058 0.000 0.948 119 R CB -0.139 29.958 30.300 -0.338 0.000 0.845 119 R HN 0.288 nan 8.270 nan 0.000 0.430 120 R N 0.579 121.049 120.500 -0.049 0.000 2.091 120 R HA -0.136 4.224 4.340 0.032 0.000 0.238 120 R C 1.718 178.025 176.300 0.012 0.000 1.136 120 R CA 1.991 58.074 56.100 -0.027 0.000 0.959 120 R CB -0.430 29.862 30.300 -0.012 0.000 0.856 120 R HN 0.612 nan 8.270 nan 0.000 0.437 121 N N -0.690 118.040 118.700 0.050 0.000 2.314 121 N HA 0.009 4.768 4.740 0.032 0.000 0.200 121 N C 0.541 176.085 175.510 0.057 0.000 1.135 121 N CA 0.516 53.606 53.050 0.067 0.000 0.835 121 N CB 0.824 39.379 38.487 0.113 0.000 0.989 121 N HN 0.224 nan 8.380 nan 0.000 0.478 122 G N 0.449 109.274 108.800 0.041 0.000 2.153 122 G HA2 -0.341 3.638 3.960 0.032 0.000 0.252 122 G HA3 -0.341 3.638 3.960 0.032 0.000 0.252 122 G C 0.814 175.745 174.900 0.051 0.000 0.994 122 G CA 0.583 45.705 45.100 0.037 0.000 0.698 122 G HN 0.434 nan 8.290 nan 0.000 0.521 123 S N -0.701 115.042 115.700 0.072 0.000 2.355 123 S HA 0.141 4.630 4.470 0.032 0.000 0.222 123 S C 1.207 175.854 174.600 0.078 0.000 1.031 123 S CA 0.658 58.905 58.200 0.079 0.000 0.993 123 S CB 0.052 63.314 63.200 0.103 0.000 0.859 123 S HN 0.483 nan 8.310 nan 0.000 0.453 124 L N 2.304 123.583 121.223 0.094 0.000 2.260 124 L HA 0.338 4.697 4.340 0.032 0.000 0.289 124 L C 0.339 177.260 176.870 0.086 0.000 1.057 124 L CA -0.357 54.546 54.840 0.106 0.000 0.811 124 L CB 0.888 43.048 42.059 0.168 0.000 1.184 124 L HN 0.152 nan 8.230 nan 0.000 0.429 125 E N 1.123 121.365 120.200 0.070 0.000 2.391 125 E HA -0.059 4.311 4.350 0.032 0.000 0.255 125 E C 0.560 177.216 176.600 0.093 0.000 1.187 125 E CA -0.220 56.215 56.400 0.058 0.000 0.941 125 E CB 0.851 30.572 29.700 0.036 0.000 1.010 125 E HN 0.414 nan 8.360 nan 0.000 0.458 126 Q N 1.131 120.978 119.800 0.079 0.000 2.045 126 Q HA -0.161 4.198 4.340 0.032 0.000 0.206 126 Q C 1.856 177.942 176.000 0.143 0.000 0.991 126 Q CA 2.384 58.256 55.803 0.116 0.000 0.851 126 Q CB -0.809 27.974 28.738 0.074 0.000 0.911 126 Q HN 0.756 nan 8.270 nan 0.000 0.418 127 G N -0.457 108.393 108.800 0.084 0.000 2.422 127 G HA2 -0.262 3.718 3.960 0.032 0.000 0.218 127 G HA3 -0.262 3.718 3.960 0.032 0.000 0.218 127 G C 1.377 176.314 174.900 0.061 0.000 1.146 127 G CA 1.060 46.196 45.100 0.060 0.000 0.769 127 G HN 0.369 nan 8.290 nan 0.000 0.547 128 M N -1.116 118.530 119.600 0.076 0.000 2.099 128 M HA 0.049 4.549 4.480 0.032 0.000 0.262 128 M C 2.320 178.681 176.300 0.102 0.000 1.067 128 M CA 1.221 56.562 55.300 0.070 0.000 1.124 128 M CB -0.357 32.281 32.600 0.064 0.000 1.353 128 M HN 0.323 nan 8.290 nan 0.000 0.410 129 Y N 1.536 121.862 120.300 0.042 0.000 2.097 129 Y HA -0.302 4.269 4.550 0.034 0.000 0.282 129 Y C 2.117 178.057 175.900 0.068 0.000 1.152 129 Y CA 1.829 59.966 58.100 0.062 0.000 1.136 129 Y CB -0.529 37.968 38.460 0.062 0.000 0.975 129 Y HN 0.259 nan 8.280 nan 0.000 0.498 130 N N -0.401 118.301 118.700 0.002 0.000 2.149 130 N HA -0.176 4.584 4.740 0.032 0.000 0.188 130 N C 1.771 177.218 175.510 -0.106 0.000 1.019 130 N CA 1.998 54.998 53.050 -0.084 0.000 0.857 130 N CB -0.724 37.786 38.487 0.038 0.000 0.997 130 N HN 0.436 nan 8.380 nan 0.000 0.426 131 T N 2.134 116.661 114.554 -0.045 0.000 2.674 131 T HA -0.013 4.357 4.350 0.032 0.000 0.265 131 T C 2.188 176.902 174.700 0.024 0.000 1.039 131 T CA 0.655 62.753 62.100 -0.002 0.000 1.150 131 T CB -0.288 68.604 68.868 0.039 0.000 0.864 131 T HN 0.139 nan 8.240 nan 0.000 0.427 132 L N 0.805 121.994 121.223 -0.056 0.000 2.043 132 L HA -0.132 4.228 4.340 0.032 0.000 0.212 132 L C 2.946 179.705 176.870 -0.184 0.000 1.075 132 L CA 1.278 56.026 54.840 -0.153 0.000 0.752 132 L CB -0.523 41.458 42.059 -0.129 0.000 0.891 132 L HN 0.194 nan 8.230 nan 0.000 0.432 133 E N -0.186 119.900 120.200 -0.189 0.000 2.072 133 E HA -0.185 4.185 4.350 0.032 0.000 0.191 133 E C 2.164 178.766 176.600 0.003 0.000 0.985 133 E CA 0.838 57.192 56.400 -0.076 0.000 0.801 133 E CB -0.056 29.449 29.700 -0.325 0.000 0.750 133 E HN 0.376 nan 8.360 nan 0.000 0.452 134 E N -0.168 120.000 120.200 -0.054 0.000 2.085 134 E HA -0.182 4.187 4.350 0.032 0.000 0.194 134 E C 1.910 178.478 176.600 -0.053 0.000 0.994 134 E CA 0.682 57.040 56.400 -0.069 0.000 0.801 134 E CB -0.483 29.129 29.700 -0.147 0.000 0.743 134 E HN 0.379 nan 8.360 nan 0.000 0.453 135 W N 0.235 121.458 121.300 -0.129 0.000 2.354 135 W HA -0.200 4.479 4.660 0.032 0.000 0.315 135 W C 2.299 178.777 176.519 -0.068 0.000 1.206 135 W CA 1.317 58.583 57.345 -0.133 0.000 1.290 135 W CB -0.854 28.425 29.460 -0.302 0.000 1.152 135 W HN 0.178 nan 8.180 nan 0.000 0.489 136 Y N 0.424 120.845 120.300 0.202 0.000 2.151 136 Y HA -0.335 4.233 4.550 0.031 0.000 0.284 136 Y C 2.387 178.326 175.900 0.065 0.000 1.166 136 Y CA 1.608 59.748 58.100 0.067 0.000 1.163 136 Y CB -0.517 37.921 38.460 -0.038 0.000 0.974 136 Y HN -0.090 nan 8.280 nan 0.000 0.511 137 K N -0.770 119.759 120.400 0.215 0.000 2.057 137 K HA -0.195 4.144 4.320 0.032 0.000 0.206 137 K C 1.920 178.594 176.600 0.124 0.000 1.050 137 K CA 1.601 57.970 56.287 0.136 0.000 0.935 137 K CB -0.472 32.085 32.500 0.095 0.000 0.715 137 K HN 0.257 nan 8.250 nan 0.000 0.439 138 F N 1.799 121.746 119.950 -0.005 0.000 2.186 138 F HA -0.082 4.463 4.527 0.032 0.000 0.299 138 F C 1.863 177.689 175.800 0.043 0.000 1.090 138 F CA 0.945 58.924 58.000 -0.035 0.000 1.307 138 F CB -0.069 38.826 39.000 -0.174 0.000 1.019 138 F HN -0.133 nan 8.300 nan 0.000 0.489 139 I N 0.852 121.507 120.570 0.142 0.000 2.226 139 I HA -0.287 3.903 4.170 0.032 0.000 0.245 139 I C 2.499 178.591 176.117 -0.043 0.000 1.100 139 I CA 1.896 63.240 61.300 0.074 0.000 1.374 139 I CB -0.605 37.504 38.000 0.181 0.000 1.057 139 I HN 0.303 nan 8.210 nan 0.000 0.413 140 E N 1.267 121.463 120.200 -0.007 0.000 2.358 140 E HA -0.195 4.174 4.350 0.032 0.000 0.195 140 E C 1.475 178.043 176.600 -0.054 0.000 1.010 140 E CA 0.822 57.216 56.400 -0.011 0.000 0.856 140 E CB -0.140 29.587 29.700 0.045 0.000 0.795 140 E HN 0.577 nan 8.360 nan 0.000 0.504 141 E N 0.803 120.921 120.200 -0.137 0.000 2.371 141 E HA -0.055 4.314 4.350 0.032 0.000 0.194 141 E C 1.709 178.173 176.600 -0.227 0.000 1.012 141 E CA 1.084 57.383 56.400 -0.168 0.000 0.860 141 E CB 0.352 29.938 29.700 -0.190 0.000 0.811 141 E HN 0.398 nan 8.360 nan 0.000 0.502 142 S N -0.564 114.951 115.700 -0.307 0.000 2.663 142 S HA 0.214 4.703 4.470 0.032 0.000 0.247 142 S C 0.471 175.039 174.600 -0.054 0.000 1.074 142 S CA -0.455 57.578 58.200 -0.277 0.000 0.955 142 S CB 0.394 63.211 63.200 -0.639 0.000 0.901 142 S HN -0.014 nan 8.310 nan 0.000 0.505 143 I N 2.349 122.912 120.570 -0.012 0.000 2.474 143 I HA 0.417 4.607 4.170 0.032 0.000 0.294 143 I C -0.647 175.522 176.117 0.086 0.000 1.005 143 I CA -0.896 60.471 61.300 0.113 0.000 1.113 143 I CB 1.806 39.884 38.000 0.130 0.000 1.289 143 I HN 0.243 nan 8.210 nan 0.000 0.436 144 H N 5.876 124.951 119.070 0.008 0.000 2.723 144 H HA 0.443 5.019 4.556 0.033 0.000 0.294 144 H C -1.198 174.096 175.328 -0.057 0.000 1.079 144 H CA -0.307 55.722 56.048 -0.032 0.000 1.411 144 H CB 0.822 30.555 29.762 -0.047 0.000 1.439 144 H HN 0.248 nan 8.280 nan 0.000 0.474 145 V N 6.513 126.101 119.914 -0.545 0.000 2.277 145 V HA 0.093 4.233 4.120 0.032 0.000 0.269 145 V C 0.121 175.866 176.094 -0.582 0.000 1.036 145 V CA -0.808 61.153 62.300 -0.565 0.000 0.821 145 V CB 0.489 31.967 31.823 -0.575 0.000 1.052 145 V HN 0.764 nan 8.190 nan 0.000 0.462 146 Q N 3.722 123.187 119.800 -0.559 0.000 2.271 146 Q HA 0.528 4.887 4.340 0.032 0.000 0.273 146 Q C -0.179 175.760 176.000 -0.103 0.000 1.051 146 Q CA 0.412 56.048 55.803 -0.278 0.000 0.901 146 Q CB 0.991 29.685 28.738 -0.074 0.000 1.174 146 Q HN 0.903 nan 8.270 nan 0.000 0.385 147 A N 4.773 127.539 122.820 -0.089 0.000 2.547 147 A HA 0.348 4.688 4.320 0.032 0.000 0.279 147 A C -0.771 176.709 177.584 -0.172 0.000 1.088 147 A CA -0.679 51.315 52.037 -0.072 0.000 0.796 147 A CB 0.946 19.967 19.000 0.035 0.000 1.308 147 A HN 0.865 nan 8.150 nan 0.000 0.415 148 D N 0.873 121.071 120.400 -0.336 0.000 2.423 148 D HA 0.216 4.875 4.640 0.032 0.000 0.212 148 D C -0.258 175.858 176.300 -0.307 0.000 1.060 148 D CA 0.667 54.386 54.000 -0.468 0.000 0.872 148 D CB 0.983 41.074 40.800 -1.183 0.000 1.012 148 D HN 0.407 nan 8.370 nan 0.000 0.503 149 L N 0.854 121.939 121.223 -0.230 0.000 2.565 149 L HA 0.374 4.734 4.340 0.032 0.000 0.261 149 L C -1.940 174.905 176.870 -0.041 0.000 0.932 149 L CA -0.454 54.346 54.840 -0.067 0.000 0.878 149 L CB 2.346 44.446 42.059 0.068 0.000 1.333 149 L HN -0.246 nan 8.230 nan 0.000 0.409 150 I N 5.396 125.937 120.570 -0.049 0.000 2.377 150 I HA 0.448 4.637 4.170 0.032 0.000 0.293 150 I C -0.458 175.648 176.117 -0.018 0.000 0.987 150 I CA -0.426 60.844 61.300 -0.050 0.000 1.185 150 I CB 1.644 39.546 38.000 -0.164 0.000 1.341 150 I HN 0.465 nan 8.210 nan 0.000 0.455 151 I N 6.560 127.140 120.570 0.017 0.000 2.312 151 I HA 0.150 4.339 4.170 0.032 0.000 0.290 151 I C -0.923 175.220 176.117 0.044 0.000 1.008 151 I CA -0.663 60.649 61.300 0.020 0.000 1.226 151 I CB 0.850 38.862 38.000 0.019 0.000 1.371 151 I HN 0.448 nan 8.210 nan 0.000 0.468 152 Y N 7.929 128.153 120.300 -0.126 0.000 2.404 152 Y HA 0.354 4.922 4.550 0.030 0.000 0.344 152 Y C -0.341 175.484 175.900 -0.125 0.000 0.970 152 Y CA -1.398 56.627 58.100 -0.125 0.000 1.180 152 Y CB 0.694 39.061 38.460 -0.155 0.000 1.138 152 Y HN 0.366 nan 8.280 nan 0.000 0.510 153 L N 8.180 129.419 121.223 0.025 0.000 2.395 153 L HA 0.275 4.634 4.340 0.032 0.000 0.268 153 L C 0.759 177.438 176.870 -0.318 0.000 1.223 153 L CA 0.013 54.744 54.840 -0.181 0.000 1.093 153 L CB -0.263 41.719 42.059 -0.128 0.000 1.349 153 L HN 0.508 nan 8.230 nan 0.000 0.427 154 R N 2.227 122.302 120.500 -0.708 0.000 2.442 154 R HA 0.309 4.668 4.340 0.032 0.000 0.291 154 R C -0.134 175.995 176.300 -0.286 0.000 1.069 154 R CA 0.184 55.807 56.100 -0.794 0.000 1.022 154 R CB 0.818 30.562 30.300 -0.927 0.000 0.976 154 R HN 0.607 nan 8.270 nan 0.000 0.443 155 T N -0.395 114.089 114.554 -0.116 0.000 2.843 155 T HA 0.293 4.662 4.350 0.032 0.000 0.302 155 T C -0.481 174.158 174.700 -0.101 0.000 1.232 155 T CA -1.025 61.031 62.100 -0.073 0.000 1.009 155 T CB 1.434 70.271 68.868 -0.051 0.000 1.254 155 T HN 0.512 nan 8.240 nan 0.000 0.504 156 S N 0.623 116.237 115.700 -0.143 0.000 2.565 156 S HA 0.394 4.883 4.470 0.032 0.000 0.274 156 S C -1.880 172.585 174.600 -0.226 0.000 1.309 156 S CA -1.048 56.997 58.200 -0.259 0.000 1.043 156 S CB 0.650 63.764 63.200 -0.143 0.000 0.939 156 S HN 0.526 nan 8.310 nan 0.000 0.504 157 P HA -0.135 nan 4.420 nan 0.000 0.217 157 P C 0.917 178.212 177.300 -0.009 0.000 1.148 157 P CA 1.313 64.335 63.100 -0.130 0.000 0.828 157 P CB 0.039 31.662 31.700 -0.128 0.000 0.783 158 E N -0.888 119.298 120.200 -0.024 0.000 2.047 158 E HA -0.102 4.268 4.350 0.032 0.000 0.191 158 E C 2.029 178.685 176.600 0.093 0.000 0.987 158 E CA 0.876 57.304 56.400 0.046 0.000 0.799 158 E CB -1.215 28.490 29.700 0.008 0.000 0.752 158 E HN 0.018 nan 8.360 nan 0.000 0.449 159 V N 1.132 121.065 119.914 0.032 0.000 2.407 159 V HA -0.269 3.870 4.120 0.032 0.000 0.248 159 V C 2.179 178.297 176.094 0.040 0.000 1.055 159 V CA 1.757 64.074 62.300 0.027 0.000 1.049 159 V CB -0.845 30.975 31.823 -0.004 0.000 0.662 159 V HN 0.351 nan 8.190 nan 0.000 0.455 160 A N -0.544 122.303 122.820 0.046 0.000 1.845 160 A HA -0.281 4.059 4.320 0.032 0.000 0.215 160 A C 2.171 179.813 177.584 0.096 0.000 1.195 160 A CA 2.102 54.177 52.037 0.063 0.000 0.616 160 A CB -0.947 18.093 19.000 0.066 0.000 0.832 160 A HN 0.596 nan 8.150 nan 0.000 0.443 161 Y N 0.677 120.986 120.300 0.016 0.000 2.102 161 Y HA -0.311 4.258 4.550 0.033 0.000 0.280 161 Y C 2.307 178.218 175.900 0.019 0.000 1.178 161 Y CA 2.523 60.638 58.100 0.025 0.000 1.146 161 Y CB -0.467 38.005 38.460 0.020 0.000 0.968 161 Y HN 0.527 nan 8.280 nan 0.000 0.504 162 E N -0.367 119.833 120.200 -0.001 0.000 2.038 162 E HA -0.294 4.076 4.350 0.032 0.000 0.195 162 E C 2.443 178.978 176.600 -0.108 0.000 1.000 162 E CA 1.511 57.864 56.400 -0.077 0.000 0.803 162 E CB -0.262 29.449 29.700 0.017 0.000 0.750 162 E HN 0.404 nan 8.360 nan 0.000 0.448 163 R N 0.317 120.786 120.500 -0.051 0.000 2.105 163 R HA -0.152 4.208 4.340 0.032 0.000 0.239 163 R C 2.178 178.443 176.300 -0.059 0.000 1.135 163 R CA 1.470 57.548 56.100 -0.037 0.000 0.967 163 R CB -0.235 30.063 30.300 -0.003 0.000 0.861 163 R HN 0.218 nan 8.270 nan 0.000 0.442 164 I N -0.252 120.266 120.570 -0.088 0.000 2.315 164 I HA -0.235 3.954 4.170 0.032 0.000 0.248 164 I C 2.603 178.634 176.117 -0.143 0.000 1.117 164 I CA 1.183 62.427 61.300 -0.093 0.000 1.404 164 I CB -0.247 37.707 38.000 -0.076 0.000 1.071 164 I HN 0.184 nan 8.210 nan 0.000 0.419 165 R N 0.688 121.045 120.500 -0.240 0.000 2.096 165 R HA -0.202 4.158 4.340 0.032 0.000 0.235 165 R C 2.226 178.456 176.300 -0.117 0.000 1.127 165 R CA 1.323 57.291 56.100 -0.220 0.000 0.968 165 R CB -0.052 30.070 30.300 -0.296 0.000 0.861 165 R HN 0.166 nan 8.270 nan 0.000 0.440 166 Q N 0.082 119.828 119.800 -0.090 0.000 2.437 166 Q HA 0.026 4.385 4.340 0.032 0.000 0.210 166 Q C 0.079 176.057 176.000 -0.037 0.000 0.972 166 Q CA 1.078 56.850 55.803 -0.051 0.000 0.903 166 Q CB 0.171 28.887 28.738 -0.037 0.000 0.967 166 Q HN 0.245 nan 8.270 nan 0.000 0.486 176 P HA 0.144 nan 4.420 nan 0.000 0.266 176 P C 0.820 178.200 177.300 0.134 0.000 1.193 176 P CA -0.121 63.051 63.100 0.121 0.000 0.770 176 P CB 1.290 33.038 31.700 0.079 0.000 0.836 177 L N 2.508 123.687 121.223 -0.074 0.000 2.141 177 L HA -0.146 4.214 4.340 0.032 0.000 0.209 177 L C 2.493 179.363 176.870 0.000 0.000 1.094 177 L CA 1.906 56.662 54.840 -0.141 0.000 0.763 177 L CB -0.751 41.044 42.059 -0.439 0.000 0.908 177 L HN 0.391 nan 8.230 nan 0.000 0.437 178 K N -1.567 118.850 120.400 0.027 0.000 2.063 178 K HA -0.295 4.044 4.320 0.032 0.000 0.208 178 K C 2.205 178.893 176.600 0.146 0.000 1.048 178 K CA 1.971 58.300 56.287 0.069 0.000 0.928 178 K CB -0.537 32.003 32.500 0.066 0.000 0.713 178 K HN 0.415 nan 8.250 nan 0.000 0.442 179 Y N 1.180 121.516 120.300 0.060 0.000 2.145 179 Y HA -0.169 4.404 4.550 0.038 0.000 0.286 179 Y C 1.676 177.641 175.900 0.108 0.000 1.145 179 Y CA 1.658 59.816 58.100 0.097 0.000 1.148 179 Y CB -0.224 38.315 38.460 0.130 0.000 0.981 179 Y HN 0.024 nan 8.280 nan 0.000 0.507 180 L N -0.316 120.998 121.223 0.151 0.000 2.131 180 L HA -0.262 4.098 4.340 0.032 0.000 0.210 180 L C 2.505 179.407 176.870 0.054 0.000 1.092 180 L CA 1.498 56.384 54.840 0.077 0.000 0.759 180 L CB -0.503 41.646 42.059 0.150 0.000 0.903 180 L HN 0.274 nan 8.230 nan 0.000 0.435 181 Q N -0.199 119.636 119.800 0.058 0.000 2.046 181 Q HA -0.228 4.131 4.340 0.032 0.000 0.200 181 Q C 2.145 178.201 176.000 0.093 0.000 0.975 181 Q CA 1.714 57.562 55.803 0.075 0.000 0.836 181 Q CB 0.035 28.802 28.738 0.048 0.000 0.896 181 Q HN 0.459 nan 8.270 nan 0.000 0.428 182 E N 0.221 120.442 120.200 0.034 0.000 2.058 182 E HA -0.213 4.157 4.350 0.032 0.000 0.194 182 E C 2.017 178.592 176.600 -0.042 0.000 0.997 182 E CA 1.099 57.499 56.400 0.000 0.000 0.801 182 E CB -0.126 29.567 29.700 -0.013 0.000 0.746 182 E HN 0.298 nan 8.360 nan 0.000 0.450 183 L N 0.132 121.275 121.223 -0.133 0.000 2.012 183 L HA -0.252 4.108 4.340 0.032 0.000 0.210 183 L C 2.653 179.575 176.870 0.086 0.000 1.073 183 L CA 1.658 56.417 54.840 -0.135 0.000 0.748 183 L CB -0.499 41.394 42.059 -0.277 0.000 0.891 183 L HN 0.282 nan 8.230 nan 0.000 0.431 184 H N 0.007 119.085 119.070 0.013 0.000 2.290 184 H HA -0.205 4.369 4.556 0.029 0.000 0.298 184 H C 2.181 177.580 175.328 0.118 0.000 1.087 184 H CA 1.891 57.980 56.048 0.069 0.000 1.291 184 H CB 0.132 29.919 29.762 0.042 0.000 1.369 184 H HN 0.124 nan 8.280 nan 0.000 0.492 185 E N 0.439 120.651 120.200 0.020 0.000 2.085 185 E HA -0.148 4.222 4.350 0.032 0.000 0.194 185 E C 2.581 179.170 176.600 -0.018 0.000 0.994 185 E CA 1.063 57.455 56.400 -0.014 0.000 0.801 185 E CB -0.397 29.342 29.700 0.064 0.000 0.743 185 E HN 0.542 nan 8.360 nan 0.000 0.453 186 L N -0.432 120.790 121.223 -0.002 0.000 2.093 186 L HA -0.171 4.189 4.340 0.032 0.000 0.208 186 L C 2.340 179.210 176.870 -0.001 0.000 1.085 186 L CA 1.043 55.874 54.840 -0.016 0.000 0.755 186 L CB -0.291 41.728 42.059 -0.067 0.000 0.904 186 L HN 0.179 nan 8.230 nan 0.000 0.435 187 H N -0.510 118.526 119.070 -0.056 0.000 2.387 187 H HA -0.140 4.434 4.556 0.029 0.000 0.299 187 H C 2.269 177.462 175.328 -0.224 0.000 1.090 187 H CA 1.389 57.394 56.048 -0.072 0.000 1.332 187 H CB 0.213 29.909 29.762 -0.111 0.000 1.386 187 H HN 0.221 nan 8.280 nan 0.000 0.516 188 E N 0.370 120.507 120.200 -0.105 0.000 2.047 188 E HA -0.146 4.224 4.350 0.032 0.000 0.191 188 E C 1.687 178.169 176.600 -0.197 0.000 0.987 188 E CA 1.038 57.315 56.400 -0.206 0.000 0.799 188 E CB -0.103 29.444 29.700 -0.255 0.000 0.752 188 E HN 0.551 nan 8.360 nan 0.000 0.449 189 D N 0.109 120.505 120.400 -0.007 0.000 2.133 189 D HA -0.182 4.477 4.640 0.032 0.000 0.195 189 D C 1.602 177.924 176.300 0.036 0.000 0.997 189 D CA 0.920 54.964 54.000 0.074 0.000 0.840 189 D CB -0.422 40.413 40.800 0.059 0.000 0.947 189 D HN 0.277 nan 8.370 nan 0.000 0.452 190 W N 1.070 122.245 121.300 -0.209 0.000 2.408 190 W HA 0.035 4.713 4.660 0.030 0.000 0.311 190 W C 1.802 178.174 176.519 -0.245 0.000 1.190 190 W CA 0.910 58.101 57.345 -0.257 0.000 1.321 190 W CB -0.599 28.700 29.460 -0.268 0.000 1.143 190 W HN -0.080 nan 8.180 nan 0.000 0.501 191 L N -0.072 120.863 121.223 -0.481 0.000 2.463 191 L HA -0.017 4.343 4.340 0.032 0.000 0.219 191 L C 1.898 178.557 176.870 -0.352 0.000 1.088 191 L CA 0.010 54.439 54.840 -0.684 0.000 0.849 191 L CB -0.228 41.214 42.059 -1.028 0.000 1.012 191 L HN -0.040 nan 8.230 nan 0.000 0.468 192 I N -1.230 119.162 120.570 -0.296 0.000 3.196 192 I HA -0.008 4.181 4.170 0.032 0.000 0.248 192 I C 2.241 178.234 176.117 -0.207 0.000 1.105 192 I CA 0.818 61.956 61.300 -0.270 0.000 1.482 192 I CB -1.188 36.576 38.000 -0.393 0.000 1.400 192 I HN 0.170 nan 8.210 nan 0.000 0.464 193 H N 1.931 120.978 119.070 -0.038 0.000 2.563 193 H HA 0.077 4.651 4.556 0.031 0.000 0.272 193 H C 0.303 175.606 175.328 -0.041 0.000 1.005 193 H CA 0.114 56.142 56.048 -0.032 0.000 1.171 193 H CB -0.329 29.419 29.762 -0.024 0.000 1.351 193 H HN 0.393 nan 8.280 nan 0.000 0.602 194 Q N 0.231 120.035 119.800 0.006 0.000 2.451 194 Q HA -0.243 4.116 4.340 0.032 0.000 0.305 194 Q C 1.080 177.075 176.000 -0.007 0.000 1.345 194 Q CA 0.028 55.817 55.803 -0.023 0.000 0.854 194 Q CB -0.359 28.360 28.738 -0.031 0.000 1.162 194 Q HN 0.495 nan 8.270 nan 0.000 0.440 195 R N -0.173 120.328 120.500 0.002 0.000 2.073 195 R HA 0.003 4.362 4.340 0.032 0.000 0.229 195 R C 0.673 176.921 176.300 -0.087 0.000 1.120 195 R CA 0.885 56.969 56.100 -0.026 0.000 0.967 195 R CB 0.121 30.413 30.300 -0.014 0.000 0.862 195 R HN 0.190 nan 8.270 nan 0.000 0.436 196 R N 1.101 121.515 120.500 -0.144 0.000 2.543 196 R HA 0.278 4.638 4.340 0.032 0.000 0.268 196 R C -2.298 173.874 176.300 -0.213 0.000 1.067 196 R CA -3.017 52.879 56.100 -0.340 0.000 1.142 196 R CB -0.977 28.801 30.300 -0.870 0.000 1.110 196 R HN -0.075 nan 8.270 nan 0.000 0.549 197 P HA 0.022 nan 4.420 nan 0.000 0.262 197 P C -0.461 176.821 177.300 -0.029 0.000 1.199 197 P CA 0.198 63.256 63.100 -0.070 0.000 0.763 197 P CB 0.426 32.126 31.700 0.000 0.000 0.790 198 Q N 1.601 121.384 119.800 -0.029 0.000 2.340 198 Q HA 0.208 4.568 4.340 0.032 0.000 0.249 198 Q C 0.857 176.815 176.000 -0.069 0.000 0.957 198 Q CA 0.261 56.039 55.803 -0.042 0.000 0.882 198 Q CB 0.838 29.540 28.738 -0.059 0.000 1.235 198 Q HN 0.480 nan 8.270 nan 0.000 0.439 199 S N -1.237 114.387 115.700 -0.127 0.000 2.632 199 S HA 0.301 4.791 4.470 0.032 0.000 0.237 199 S C 0.689 175.219 174.600 -0.116 0.000 1.037 199 S CA -0.018 58.094 58.200 -0.147 0.000 1.009 199 S CB -0.149 62.868 63.200 -0.303 0.000 0.974 199 S HN 0.787 nan 8.310 nan 0.000 0.544 200 C N 0.065 119.297 119.300 -0.113 0.000 2.986 200 C HA 0.455 4.935 4.460 0.032 0.000 0.326 200 C C -1.895 173.039 174.990 -0.093 0.000 1.335 200 C CA -1.288 57.674 59.018 -0.093 0.000 1.223 200 C CB 0.291 27.966 27.740 -0.109 0.000 1.354 200 C HN 0.130 nan 8.230 nan 0.000 0.447 201 K N 1.403 121.766 120.400 -0.062 0.000 2.368 201 K HA 0.491 4.830 4.320 0.032 0.000 0.282 201 K C -0.208 176.349 176.600 -0.071 0.000 1.035 201 K CA -0.006 56.251 56.287 -0.050 0.000 0.973 201 K CB 1.157 33.654 32.500 -0.005 0.000 0.957 201 K HN 0.624 nan 8.250 nan 0.000 0.474 202 V N 4.290 124.147 119.914 -0.094 0.000 2.481 202 V HA 0.289 4.429 4.120 0.032 0.000 0.286 202 V C -0.245 175.822 176.094 -0.045 0.000 1.042 202 V CA -0.976 61.258 62.300 -0.110 0.000 0.928 202 V CB 1.269 32.983 31.823 -0.181 0.000 0.986 202 V HN 0.519 nan 8.190 nan 0.000 0.462 203 L N 6.249 127.461 121.223 -0.017 0.000 2.372 203 L HA 0.628 4.988 4.340 0.032 0.000 0.273 203 L C -0.562 176.313 176.870 0.007 0.000 0.989 203 L CA -0.075 54.769 54.840 0.006 0.000 0.841 203 L CB 1.746 43.822 42.059 0.030 0.000 1.225 203 L HN 0.437 nan 8.230 nan 0.000 0.414 204 V N 6.248 126.156 119.914 -0.010 0.000 2.432 204 V HA 0.447 4.587 4.120 0.032 0.000 0.275 204 V C 0.220 176.258 176.094 -0.094 0.000 1.043 204 V CA -0.453 61.813 62.300 -0.058 0.000 0.925 204 V CB 1.102 32.882 31.823 -0.071 0.000 0.985 204 V HN 0.612 nan 8.190 nan 0.000 0.466 205 L N 3.347 124.480 121.223 -0.149 0.000 2.334 205 L HA 0.577 4.936 4.340 0.032 0.000 0.276 205 L C -0.452 176.317 176.870 -0.168 0.000 1.014 205 L CA -0.677 54.086 54.840 -0.129 0.000 0.815 205 L CB 2.017 44.000 42.059 -0.126 0.000 1.268 205 L HN 0.534 nan 8.230 nan 0.000 0.428 206 D N 2.164 122.498 120.400 -0.110 0.000 2.347 206 D HA 0.313 4.972 4.640 0.032 0.000 0.235 206 D C 0.149 176.404 176.300 -0.075 0.000 1.149 206 D CA -0.255 53.684 54.000 -0.101 0.000 0.850 206 D CB 1.730 42.490 40.800 -0.066 0.000 1.061 206 D HN 0.567 nan 8.370 nan 0.000 0.487 207 A N 4.690 127.457 122.820 -0.088 0.000 3.074 207 A HA 0.261 4.601 4.320 0.032 0.000 0.251 207 A C -0.091 177.476 177.584 -0.029 0.000 1.695 207 A CA -0.138 51.868 52.037 -0.053 0.000 1.343 207 A CB -0.203 18.761 19.000 -0.060 0.000 1.078 207 A HN 0.596 nan 8.150 nan 0.000 0.644 208 D N 0.000 120.388 120.400 -0.020 0.000 6.856 208 D HA 0.000 4.659 4.640 0.032 0.000 0.175 208 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 208 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683