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 2vqs_1_A DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERXXXXXXXX XXXXPLKYLQ ELHELHEDWL IHXXXPQSCK 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 0.000 174.712 174.700 0.020 0.000 1.109 12 T CA 0.000 62.103 62.100 0.004 0.000 1.349 12 T CB 0.000 68.870 68.868 0.003 0.000 0.612 13 K N 1.139 121.548 120.400 0.014 0.000 2.202 13 K HA 0.469 4.804 4.320 0.026 0.000 0.264 13 K C -0.648 176.010 176.600 0.097 0.000 1.010 13 K CA -0.603 55.716 56.287 0.052 0.000 0.940 13 K CB 0.523 33.064 32.500 0.067 0.000 0.983 13 K HN 0.347 nan 8.250 nan 0.000 0.475 14 Y N 1.019 121.328 120.300 0.015 0.000 2.511 14 Y HA 0.117 4.682 4.550 0.025 0.000 0.332 14 Y C 0.754 176.691 175.900 0.061 0.000 1.177 14 Y CA 0.800 58.917 58.100 0.029 0.000 1.422 14 Y CB 0.432 38.910 38.460 0.029 0.000 1.271 14 Y HN 0.850 nan 8.280 nan 0.000 0.550 15 A N 3.226 125.636 122.820 -0.682 0.000 2.979 15 A HA -0.333 4.002 4.320 0.026 0.000 0.260 15 A C 0.603 178.086 177.584 -0.169 0.000 1.282 15 A CA 1.076 52.809 52.037 -0.506 0.000 0.971 15 A CB -2.560 16.134 19.000 -0.510 0.000 1.124 15 A HN 0.855 nan 8.150 nan 0.000 0.826 16 E N -0.883 119.204 120.200 -0.188 0.000 2.442 16 E HA 0.358 4.724 4.350 0.026 0.000 0.262 16 E C 1.556 177.995 176.600 -0.268 0.000 1.004 16 E CA 1.295 57.459 56.400 -0.392 0.000 0.928 16 E CB -0.016 29.511 29.700 -0.289 0.000 0.937 16 E HN 1.774 nan 8.360 nan 0.000 0.446 17 G N 2.828 111.449 108.800 -0.298 0.000 2.205 17 G HA2 -0.370 3.606 3.960 0.026 0.000 0.269 17 G HA3 -0.370 3.606 3.960 0.026 0.000 0.269 17 G C 0.791 175.646 174.900 -0.074 0.000 0.977 17 G CA 1.124 46.139 45.100 -0.141 0.000 0.652 17 G HN 0.750 nan 8.290 nan 0.000 0.539 18 T N -2.916 111.596 114.554 -0.071 0.000 3.186 18 T HA 0.557 4.922 4.350 0.026 0.000 0.257 18 T C 0.406 175.106 174.700 -0.000 0.000 1.029 18 T CA 0.270 62.345 62.100 -0.041 0.000 0.916 18 T CB 0.627 69.447 68.868 -0.080 0.000 1.041 18 T HN 0.280 nan 8.240 nan 0.000 0.562 19 Q N 2.414 122.236 119.800 0.036 0.000 2.356 19 Q HA 0.488 4.843 4.340 0.026 0.000 0.270 19 Q C -2.576 173.471 176.000 0.079 0.000 1.058 19 Q CA -1.947 53.896 55.803 0.067 0.000 0.802 19 Q CB 2.571 31.374 28.738 0.109 0.000 1.303 19 Q HN 0.274 nan 8.270 nan 0.000 0.444 20 P HA 0.199 nan 4.420 nan 0.000 0.286 20 P C -0.267 177.122 177.300 0.148 0.000 1.293 20 P CA -0.556 62.613 63.100 0.116 0.000 0.770 20 P CB 0.541 32.306 31.700 0.108 0.000 1.206 21 F N 0.491 120.467 119.950 0.044 0.000 2.608 21 F HA 0.091 4.635 4.527 0.028 0.000 0.380 21 F C 0.100 175.930 175.800 0.049 0.000 1.083 21 F CA 1.187 59.215 58.000 0.046 0.000 1.266 21 F CB 0.053 39.076 39.000 0.038 0.000 1.076 21 F HN 0.077 nan 8.300 nan 0.000 0.574 22 T N 6.052 120.385 114.554 -0.367 0.000 2.841 22 T HA 0.521 4.887 4.350 0.026 0.000 0.285 22 T C -0.919 173.639 174.700 -0.238 0.000 0.991 22 T CA -0.621 61.373 62.100 -0.176 0.000 0.966 22 T CB 1.416 70.245 68.868 -0.066 0.000 0.962 22 T HN 0.320 nan 8.240 nan 0.000 0.438 23 V N 4.909 124.785 119.914 -0.064 0.000 2.459 23 V HA 0.495 4.631 4.120 0.026 0.000 0.295 23 V C -0.378 175.727 176.094 0.019 0.000 1.029 23 V CA -0.869 61.423 62.300 -0.014 0.000 0.874 23 V CB 1.460 33.315 31.823 0.054 0.000 0.985 23 V HN 0.722 nan 8.190 nan 0.000 0.438 24 L N 5.715 126.971 121.223 0.055 0.000 2.294 24 L HA 0.519 4.875 4.340 0.026 0.000 0.283 24 L C -0.684 176.249 176.870 0.105 0.000 1.015 24 L CA -0.671 54.235 54.840 0.109 0.000 0.831 24 L CB 1.369 43.551 42.059 0.206 0.000 1.217 24 L HN 0.400 nan 8.230 nan 0.000 0.420 25 I N 3.477 124.108 120.570 0.102 0.000 2.379 25 I HA 0.241 4.427 4.170 0.026 0.000 0.290 25 I C 0.493 176.700 176.117 0.151 0.000 1.063 25 I CA 0.024 61.391 61.300 0.111 0.000 1.351 25 I CB 0.309 38.387 38.000 0.131 0.000 1.410 25 I HN 0.585 nan 8.210 nan 0.000 0.505 26 E N 4.249 124.537 120.200 0.146 0.000 2.277 26 E HA 0.854 5.220 4.350 0.026 0.000 0.266 26 E C -0.029 176.681 176.600 0.184 0.000 0.901 26 E CA -0.719 55.806 56.400 0.209 0.000 0.782 26 E CB 3.124 32.927 29.700 0.171 0.000 1.228 26 E HN 0.782 nan 8.360 nan 0.000 0.424 27 G N 1.301 110.185 108.800 0.140 0.000 2.322 27 G HA2 0.054 4.030 3.960 0.026 0.000 0.295 27 G HA3 0.054 4.030 3.960 0.026 0.000 0.295 27 G C -0.884 173.831 174.900 -0.309 0.000 1.369 27 G CA -0.858 44.217 45.100 -0.042 0.000 0.821 27 G HN 0.320 nan 8.290 nan 0.000 0.536 28 N N -0.617 117.921 118.700 -0.269 0.000 2.326 28 N HA 0.244 4.999 4.740 0.026 0.000 0.239 28 N C 0.936 176.499 175.510 0.088 0.000 1.301 28 N CA -0.380 52.598 53.050 -0.120 0.000 0.909 28 N CB 0.277 38.769 38.487 0.009 0.000 1.156 28 N HN 0.451 nan 8.380 nan 0.000 0.462 29 I N 0.368 121.046 120.570 0.179 0.000 2.815 29 I HA -0.001 4.184 4.170 0.026 0.000 0.291 29 I C 1.476 177.683 176.117 0.149 0.000 1.209 29 I CA 0.412 61.844 61.300 0.221 0.000 1.431 29 I CB -0.146 38.021 38.000 0.279 0.000 1.351 29 I HN 0.723 nan 8.210 nan 0.000 0.585 30 G N 4.325 113.205 108.800 0.133 0.000 2.371 30 G HA2 -0.252 3.723 3.960 0.026 0.000 0.299 30 G HA3 -0.252 3.723 3.960 0.026 0.000 0.299 30 G C 0.421 175.367 174.900 0.077 0.000 1.014 30 G CA 0.518 45.675 45.100 0.094 0.000 1.097 30 G HN 0.904 nan 8.290 nan 0.000 0.512 31 S N -1.065 114.680 115.700 0.075 0.000 2.664 31 S HA 0.499 4.985 4.470 0.026 0.000 0.245 31 S C 1.670 176.300 174.600 0.049 0.000 1.019 31 S CA 0.623 58.854 58.200 0.052 0.000 0.996 31 S CB 0.834 64.059 63.200 0.042 0.000 0.878 31 S HN 2.271 nan 8.310 nan 0.000 0.493 32 G N 2.016 110.855 108.800 0.065 0.000 2.160 32 G HA2 -0.312 3.664 3.960 0.026 0.000 0.251 32 G HA3 -0.312 3.664 3.960 0.026 0.000 0.251 32 G C 0.771 175.741 174.900 0.116 0.000 1.008 32 G CA 0.593 45.740 45.100 0.078 0.000 0.724 32 G HN 0.503 nan 8.290 nan 0.000 0.514 33 K N -0.701 119.767 120.400 0.114 0.000 2.009 33 K HA -0.113 4.223 4.320 0.026 0.000 0.210 33 K C 2.678 179.376 176.600 0.163 0.000 1.049 33 K CA 1.992 58.369 56.287 0.151 0.000 0.929 33 K CB -0.325 32.257 32.500 0.137 0.000 0.714 33 K HN 0.397 nan 8.250 nan 0.000 0.440 34 T N 0.583 115.200 114.554 0.106 0.000 2.708 34 T HA -0.132 4.233 4.350 0.026 0.000 0.266 34 T C 1.919 176.642 174.700 0.038 0.000 1.037 34 T CA 1.781 63.922 62.100 0.067 0.000 1.146 34 T CB -0.367 68.526 68.868 0.041 0.000 0.865 34 T HN 0.293 nan 8.240 nan 0.000 0.435 35 T N 0.943 115.514 114.554 0.028 0.000 2.607 35 T HA -0.164 4.201 4.350 0.026 0.000 0.267 35 T C 1.616 176.252 174.700 -0.106 0.000 1.049 35 T CA 1.624 63.691 62.100 -0.054 0.000 1.162 35 T CB -0.659 68.198 68.868 -0.018 0.000 0.863 35 T HN 0.479 nan 8.240 nan 0.000 0.424 36 Y N 1.373 121.642 120.300 -0.052 0.000 2.241 36 Y HA -0.113 4.453 4.550 0.026 0.000 0.286 36 Y C 1.950 177.963 175.900 0.188 0.000 1.166 36 Y CA 1.086 59.221 58.100 0.058 0.000 1.203 36 Y CB -0.426 38.123 38.460 0.148 0.000 0.977 36 Y HN 0.165 nan 8.280 nan 0.000 0.529 37 L N -0.157 121.173 121.223 0.178 0.000 2.131 37 L HA -0.195 4.160 4.340 0.026 0.000 0.206 37 L C 2.106 179.048 176.870 0.121 0.000 1.087 37 L CA 0.904 55.859 54.840 0.192 0.000 0.767 37 L CB -0.573 41.564 42.059 0.129 0.000 0.917 37 L HN 0.188 nan 8.230 nan 0.000 0.441 38 N N -0.609 118.070 118.700 -0.034 0.000 2.272 38 N HA -0.205 4.551 4.740 0.026 0.000 0.185 38 N C 1.676 177.137 175.510 -0.082 0.000 1.014 38 N CA 1.095 54.096 53.050 -0.082 0.000 0.870 38 N CB -0.304 38.097 38.487 -0.143 0.000 0.975 38 N HN 0.424 nan 8.380 nan 0.000 0.433 39 H N -0.703 118.302 119.070 -0.108 0.000 2.457 39 H HA 0.027 4.598 4.556 0.026 0.000 0.294 39 H C 1.417 176.517 175.328 -0.380 0.000 1.064 39 H CA 0.517 56.400 56.048 -0.275 0.000 1.330 39 H CB -0.330 29.198 29.762 -0.390 0.000 1.395 39 H HN 0.272 nan 8.280 nan 0.000 0.541 40 F N 0.567 120.479 119.950 -0.063 0.000 2.710 40 F HA 0.013 4.556 4.527 0.027 0.000 0.298 40 F C 2.317 178.044 175.800 -0.122 0.000 1.137 40 F CA 0.354 58.348 58.000 -0.011 0.000 1.444 40 F CB 0.185 39.220 39.000 0.058 0.000 1.111 40 F HN 0.055 nan 8.300 nan 0.000 0.580 41 E N 1.913 122.121 120.200 0.014 0.000 2.267 41 E HA -0.216 4.149 4.350 0.026 0.000 0.197 41 E C 1.771 178.292 176.600 -0.131 0.000 0.998 41 E CA 1.134 57.515 56.400 -0.031 0.000 0.830 41 E CB -0.339 29.340 29.700 -0.033 0.000 0.751 41 E HN 0.456 nan 8.360 nan 0.000 0.491 42 K N -0.814 119.377 120.400 -0.349 0.000 2.458 42 K HA -0.042 4.294 4.320 0.026 0.000 0.194 42 K C 0.049 176.387 176.600 -0.438 0.000 1.024 42 K CA 0.336 56.374 56.287 -0.414 0.000 1.108 42 K CB -0.007 32.213 32.500 -0.468 0.000 0.846 42 K HN 0.249 nan 8.250 nan 0.000 0.518 43 Y N 0.260 120.591 120.300 0.051 0.000 2.706 43 Y HA 0.296 4.862 4.550 0.026 0.000 0.255 43 Y C 1.155 177.092 175.900 0.062 0.000 1.163 43 Y CA -1.094 57.040 58.100 0.056 0.000 1.174 43 Y CB 0.687 39.194 38.460 0.078 0.000 1.200 43 Y HN -0.170 nan 8.280 nan 0.000 0.544 44 K N 1.071 121.544 120.400 0.121 0.000 2.206 44 K HA -0.262 4.074 4.320 0.026 0.000 0.211 44 K C 0.893 177.549 176.600 0.093 0.000 1.047 44 K CA 1.518 57.858 56.287 0.087 0.000 0.933 44 K CB -0.238 32.286 32.500 0.040 0.000 0.721 44 K HN 0.444 nan 8.250 nan 0.000 0.471 45 N N 0.535 119.297 118.700 0.103 0.000 2.446 45 N HA -0.056 4.700 4.740 0.026 0.000 0.179 45 N C 0.516 176.076 175.510 0.083 0.000 1.054 45 N CA 0.809 53.908 53.050 0.081 0.000 0.905 45 N CB 0.259 38.789 38.487 0.071 0.000 0.973 45 N HN 0.304 nan 8.380 nan 0.000 0.448 46 D N -0.823 119.643 120.400 0.111 0.000 2.498 46 D HA 0.209 4.864 4.640 0.026 0.000 0.223 46 D C 0.064 176.421 176.300 0.095 0.000 1.125 46 D CA 0.025 54.076 54.000 0.085 0.000 0.835 46 D CB 1.705 42.544 40.800 0.065 0.000 1.086 46 D HN 0.131 nan 8.370 nan 0.000 0.510 47 I N 1.121 121.769 120.570 0.130 0.000 2.433 47 I HA 0.166 4.352 4.170 0.026 0.000 0.292 47 I C -0.332 175.841 176.117 0.093 0.000 1.001 47 I CA -0.718 60.659 61.300 0.129 0.000 1.119 47 I CB 2.923 41.047 38.000 0.206 0.000 1.289 47 I HN -0.073 nan 8.210 nan 0.000 0.438 48 C N 8.231 127.571 119.300 0.067 0.000 2.289 48 C HA 0.308 4.783 4.460 0.026 0.000 0.340 48 C C 0.009 175.014 174.990 0.026 0.000 1.152 48 C CA -0.544 58.499 59.018 0.042 0.000 1.650 48 C CB -1.059 26.701 27.740 0.034 0.000 2.203 48 C HN 0.553 nan 8.230 nan 0.000 0.511 49 L N 8.242 129.481 121.223 0.027 0.000 2.287 49 L HA 0.465 4.821 4.340 0.026 0.000 0.280 49 L C -0.813 176.051 176.870 -0.010 0.000 1.055 49 L CA 0.022 54.869 54.840 0.011 0.000 0.863 49 L CB 0.618 42.704 42.059 0.044 0.000 1.245 49 L HN 0.694 nan 8.230 nan 0.000 0.432 50 L N 4.765 125.971 121.223 -0.029 0.000 2.277 50 L HA 0.306 4.662 4.340 0.026 0.000 0.284 50 L C 0.689 177.528 176.870 -0.052 0.000 1.028 50 L CA -0.362 54.451 54.840 -0.045 0.000 0.835 50 L CB 1.714 43.738 42.059 -0.059 0.000 1.215 50 L HN 0.546 nan 8.230 nan 0.000 0.425 51 T N -0.397 114.124 114.554 -0.056 0.000 2.882 51 T HA 0.199 4.565 4.350 0.026 0.000 0.287 51 T C 0.310 174.947 174.700 -0.104 0.000 0.992 51 T CA -0.743 61.323 62.100 -0.057 0.000 1.076 51 T CB 1.107 69.946 68.868 -0.049 0.000 0.961 51 T HN 0.532 nan 8.240 nan 0.000 0.490 52 E N 3.840 123.987 120.200 -0.088 0.000 3.601 52 E HA -0.087 4.278 4.350 0.026 0.000 0.255 52 E C -1.669 174.685 176.600 -0.410 0.000 0.855 52 E CA -0.281 56.017 56.400 -0.171 0.000 0.956 52 E CB 0.368 30.013 29.700 -0.091 0.000 0.892 52 E HN 0.522 nan 8.360 nan 0.000 0.575 53 P HA 0.002 nan 4.420 nan 0.000 0.228 53 P C 0.828 177.379 177.300 -1.247 0.000 1.748 53 P CA 0.086 62.792 63.100 -0.657 0.000 0.909 53 P CB -0.006 31.447 31.700 -0.411 0.000 1.882 54 V N -0.215 119.019 119.914 -1.132 0.000 2.469 54 V HA -0.244 3.892 4.120 0.026 0.000 0.251 54 V C 2.504 178.357 176.094 -0.402 0.000 1.064 54 V CA 1.665 63.437 62.300 -0.880 0.000 1.066 54 V CB -0.988 30.626 31.823 -0.348 0.000 0.667 54 V HN 0.221 nan 8.190 nan 0.000 0.461 55 E N 1.020 121.038 120.200 -0.304 0.000 2.033 55 E HA -0.248 4.117 4.350 0.026 0.000 0.199 55 E C 2.221 178.774 176.600 -0.079 0.000 1.011 55 E CA 1.623 57.939 56.400 -0.141 0.000 0.815 55 E CB -0.426 29.204 29.700 -0.117 0.000 0.755 55 E HN 0.628 nan 8.360 nan 0.000 0.451 56 K N -0.234 120.094 120.400 -0.120 0.000 2.074 56 K HA -0.169 4.166 4.320 0.026 0.000 0.209 56 K C 2.039 178.848 176.600 0.349 0.000 1.048 56 K CA 1.452 57.788 56.287 0.083 0.000 0.926 56 K CB -0.234 32.311 32.500 0.075 0.000 0.713 56 K HN 0.252 nan 8.250 nan 0.000 0.444 57 W N 0.871 122.310 121.300 0.231 0.000 2.595 57 W HA 0.037 4.715 4.660 0.030 0.000 0.257 57 W C 1.639 178.277 176.519 0.198 0.000 1.267 57 W CA 0.164 57.697 57.345 0.314 0.000 1.300 57 W CB -0.563 29.109 29.460 0.354 0.000 1.120 57 W HN 0.084 nan 8.180 nan 0.000 0.618 58 R N -0.016 120.652 120.500 0.279 0.000 2.246 58 R HA -0.022 4.334 4.340 0.026 0.000 0.199 58 R C -0.010 176.339 176.300 0.082 0.000 0.984 58 R CA 0.456 56.645 56.100 0.148 0.000 1.015 58 R CB -0.114 30.237 30.300 0.085 0.000 0.930 58 R HN 0.016 nan 8.270 nan 0.000 0.475 59 N N -0.165 118.589 118.700 0.089 0.000 2.607 59 N HA 0.075 4.831 4.740 0.026 0.000 0.271 59 N C -1.685 173.847 175.510 0.035 0.000 1.142 59 N CA -0.268 52.805 53.050 0.039 0.000 0.810 59 N CB 1.603 40.104 38.487 0.023 0.000 1.306 59 N HN -0.261 nan 8.380 nan 0.000 0.536 60 V N 3.246 123.141 119.914 -0.033 0.000 2.240 60 V HA 0.337 4.472 4.120 0.026 0.000 0.265 60 V C -0.056 175.984 176.094 -0.090 0.000 1.073 60 V CA -0.854 61.363 62.300 -0.138 0.000 0.857 60 V CB -0.066 31.531 31.823 -0.375 0.000 1.114 60 V HN 0.782 nan 8.190 nan 0.000 0.469 61 N N 4.504 123.180 118.700 -0.040 0.000 2.666 61 N HA -0.223 4.532 4.740 0.026 0.000 0.274 61 N C 1.238 176.732 175.510 -0.026 0.000 1.043 61 N CA 1.601 54.637 53.050 -0.024 0.000 0.782 61 N CB -0.982 37.491 38.487 -0.022 0.000 0.912 61 N HN 1.215 nan 8.380 nan 0.000 0.556 62 G N -2.950 105.837 108.800 -0.022 0.000 2.454 62 G HA2 -0.329 3.646 3.960 0.026 0.000 0.225 62 G HA3 -0.329 3.646 3.960 0.026 0.000 0.225 62 G C 0.071 174.948 174.900 -0.037 0.000 1.138 62 G CA 0.081 45.166 45.100 -0.025 0.000 0.667 62 G HN 0.587 nan 8.290 nan 0.000 0.512 63 V N 1.956 121.840 119.914 -0.051 0.000 2.530 63 V HA 0.488 4.624 4.120 0.026 0.000 0.282 63 V C 0.487 176.537 176.094 -0.072 0.000 1.048 63 V CA 0.025 62.279 62.300 -0.077 0.000 0.997 63 V CB 1.537 33.310 31.823 -0.084 0.000 0.987 63 V HN 0.500 nan 8.190 nan 0.000 0.477 64 N N 4.445 123.090 118.700 -0.092 0.000 2.645 64 N HA 0.261 5.017 4.740 0.026 0.000 0.233 64 N C 0.701 176.150 175.510 -0.102 0.000 1.058 64 N CA -0.090 52.925 53.050 -0.058 0.000 0.942 64 N CB 0.489 38.946 38.487 -0.050 0.000 1.210 64 N HN 0.669 nan 8.380 nan 0.000 0.512 65 L N 1.922 123.138 121.223 -0.012 0.000 2.083 65 L HA -0.140 4.216 4.340 0.026 0.000 0.209 65 L C 1.799 178.629 176.870 -0.065 0.000 1.083 65 L CA 0.629 55.482 54.840 0.021 0.000 0.752 65 L CB -0.277 41.935 42.059 0.255 0.000 0.899 65 L HN 0.487 nan 8.230 nan 0.000 0.433 66 L N 0.241 121.461 121.223 -0.006 0.000 2.046 66 L HA -0.230 4.126 4.340 0.026 0.000 0.208 66 L C 2.331 179.077 176.870 -0.207 0.000 1.077 66 L CA 1.786 56.488 54.840 -0.230 0.000 0.747 66 L CB -0.533 41.589 42.059 0.105 0.000 0.896 66 L HN 0.228 nan 8.230 nan 0.000 0.432 67 E N -0.537 119.608 120.200 -0.091 0.000 2.013 67 E HA -0.273 4.093 4.350 0.026 0.000 0.202 67 E C 2.218 178.727 176.600 -0.153 0.000 1.018 67 E CA 2.217 58.573 56.400 -0.074 0.000 0.834 67 E CB -0.389 29.254 29.700 -0.095 0.000 0.770 67 E HN 0.489 nan 8.360 nan 0.000 0.459 68 L N 0.480 121.524 121.223 -0.299 0.000 2.051 68 L HA -0.290 4.065 4.340 0.026 0.000 0.214 68 L C 2.760 179.477 176.870 -0.255 0.000 1.076 68 L CA 1.451 56.010 54.840 -0.468 0.000 0.758 68 L CB -0.550 40.864 42.059 -1.075 0.000 0.890 68 L HN 0.441 nan 8.230 nan 0.000 0.433 69 M N -0.947 118.505 119.600 -0.247 0.000 2.082 69 M HA -0.298 4.197 4.480 0.026 0.000 0.258 69 M C 2.445 178.612 176.300 -0.223 0.000 1.071 69 M CA 2.182 57.328 55.300 -0.257 0.000 1.103 69 M CB -0.689 31.454 32.600 -0.763 0.000 1.307 69 M HN 0.181 nan 8.290 nan 0.000 0.409 70 Y N 0.092 120.283 120.300 -0.182 0.000 2.114 70 Y HA -0.303 4.263 4.550 0.028 0.000 0.284 70 Y C 2.714 178.566 175.900 -0.081 0.000 1.143 70 Y CA 2.017 60.042 58.100 -0.125 0.000 1.135 70 Y CB -0.451 37.935 38.460 -0.124 0.000 0.980 70 Y HN 0.295 nan 8.280 nan 0.000 0.499 71 K N -0.063 120.381 120.400 0.074 0.000 2.044 71 K HA -0.243 4.093 4.320 0.026 0.000 0.210 71 K C -0.000 176.624 176.600 0.040 0.000 1.049 71 K CA 2.009 58.310 56.287 0.023 0.000 0.927 71 K CB -0.087 32.388 32.500 -0.041 0.000 0.713 71 K HN 0.104 nan 8.250 nan 0.000 0.443 72 D N -1.137 119.300 120.400 0.061 0.000 2.405 72 D HA 0.212 4.867 4.640 0.026 0.000 0.264 72 D C -2.299 174.111 176.300 0.184 0.000 1.240 72 D CA -2.289 51.797 54.000 0.143 0.000 0.893 72 D CB 1.521 42.460 40.800 0.232 0.000 1.198 72 D HN -0.084 nan 8.370 nan 0.000 0.514 73 P HA -0.094 nan 4.420 nan 0.000 0.213 73 P C 1.311 178.664 177.300 0.089 0.000 1.170 73 P CA 0.952 64.101 63.100 0.080 0.000 0.893 73 P CB 0.367 32.097 31.700 0.050 0.000 0.784 74 K N -0.333 120.108 120.400 0.069 0.000 2.286 74 K HA -0.190 4.145 4.320 0.026 0.000 0.203 74 K C 2.051 178.658 176.600 0.012 0.000 1.045 74 K CA 1.177 57.489 56.287 0.041 0.000 0.935 74 K CB -0.122 32.397 32.500 0.031 0.000 0.737 74 K HN 0.129 nan 8.250 nan 0.000 0.460 75 K N -0.958 119.456 120.400 0.024 0.000 2.214 75 K HA -0.053 4.283 4.320 0.026 0.000 0.201 75 K C 1.173 177.595 176.600 -0.297 0.000 1.049 75 K CA 0.507 56.712 56.287 -0.137 0.000 0.978 75 K CB 0.170 32.611 32.500 -0.099 0.000 0.842 75 K HN 0.075 nan 8.250 nan 0.000 0.474 76 W N 0.308 121.605 121.300 -0.005 0.000 3.107 76 W HA 0.330 5.007 4.660 0.028 0.000 0.293 76 W C 1.771 178.308 176.519 0.029 0.000 1.239 76 W CA 0.153 57.498 57.345 -0.001 0.000 1.653 76 W CB 0.341 29.785 29.460 -0.027 0.000 1.068 76 W HN 0.137 nan 8.180 nan 0.000 0.615 77 A N 0.839 123.766 122.820 0.178 0.000 1.873 77 A HA -0.301 4.035 4.320 0.026 0.000 0.218 77 A C 1.946 179.628 177.584 0.163 0.000 1.193 77 A CA 2.412 54.551 52.037 0.171 0.000 0.629 77 A CB -0.861 18.210 19.000 0.118 0.000 0.826 77 A HN 0.264 nan 8.150 nan 0.000 0.447 78 M N 0.747 120.389 119.600 0.070 0.000 2.082 78 M HA -0.087 4.408 4.480 0.026 0.000 0.258 78 M C -0.828 175.469 176.300 -0.005 0.000 1.071 78 M CA 2.595 57.903 55.300 0.013 0.000 1.103 78 M CB -1.241 31.340 32.600 -0.033 0.000 1.307 78 M HN 0.245 nan 8.290 nan 0.000 0.409 79 P HA -0.157 nan 4.420 nan 0.000 0.216 79 P C 1.794 179.152 177.300 0.097 0.000 1.153 79 P CA 1.442 64.561 63.100 0.031 0.000 0.848 79 P CB -0.647 31.088 31.700 0.059 0.000 0.787 80 F N 1.664 121.643 119.950 0.048 0.000 2.065 80 F HA -0.233 4.309 4.527 0.026 0.000 0.298 80 F C 2.229 177.953 175.800 -0.128 0.000 1.112 80 F CA 1.897 59.889 58.000 -0.012 0.000 1.212 80 F CB -1.026 37.953 39.000 -0.036 0.000 0.975 80 F HN -0.181 nan 8.300 nan 0.000 0.476 81 Q N -0.153 119.461 119.800 -0.309 0.000 2.119 81 Q HA -0.167 4.189 4.340 0.026 0.000 0.201 81 Q C 2.604 178.358 176.000 -0.409 0.000 0.972 81 Q CA 1.529 57.063 55.803 -0.447 0.000 0.847 81 Q CB -1.046 27.613 28.738 -0.133 0.000 0.903 81 Q HN 0.501 nan 8.270 nan 0.000 0.433 82 S N -0.216 115.312 115.700 -0.286 0.000 2.368 82 S HA -0.176 4.310 4.470 0.026 0.000 0.225 82 S C 1.826 176.251 174.600 -0.292 0.000 1.030 82 S CA 0.914 58.924 58.200 -0.317 0.000 0.999 82 S CB -0.213 62.830 63.200 -0.262 0.000 0.844 82 S HN 0.438 nan 8.310 nan 0.000 0.459 83 Y N 1.967 122.045 120.300 -0.369 0.000 2.220 83 Y HA -0.018 4.547 4.550 0.025 0.000 0.291 83 Y C 2.211 177.861 175.900 -0.417 0.000 1.129 83 Y CA 1.181 59.091 58.100 -0.317 0.000 1.161 83 Y CB -0.682 37.662 38.460 -0.194 0.000 0.997 83 Y HN 0.100 nan 8.280 nan 0.000 0.522 84 V N -0.442 118.965 119.914 -0.846 0.000 2.252 84 V HA -0.394 3.742 4.120 0.026 0.000 0.249 84 V C 2.284 178.070 176.094 -0.514 0.000 1.056 84 V CA 2.561 64.266 62.300 -0.993 0.000 1.022 84 V CB -1.360 29.674 31.823 -1.315 0.000 0.641 84 V HN 0.439 nan 8.190 nan 0.000 0.445 85 T N 0.525 114.827 114.554 -0.421 0.000 2.685 85 T HA -0.264 4.102 4.350 0.026 0.000 0.268 85 T C 1.844 176.397 174.700 -0.245 0.000 1.034 85 T CA 2.176 64.122 62.100 -0.257 0.000 1.149 85 T CB -0.419 68.272 68.868 -0.295 0.000 0.860 85 T HN 0.327 nan 8.240 nan 0.000 0.449 86 L N 1.637 122.664 121.223 -0.327 0.000 1.988 86 L HA -0.096 4.259 4.340 0.026 0.000 0.207 86 L C 2.795 179.519 176.870 -0.244 0.000 1.071 86 L CA 2.548 57.221 54.840 -0.277 0.000 0.744 86 L CB -1.509 40.380 42.059 -0.283 0.000 0.893 86 L HN 0.453 nan 8.230 nan 0.000 0.433 87 T N -3.048 111.293 114.554 -0.356 0.000 2.737 87 T HA -0.251 4.115 4.350 0.026 0.000 0.269 87 T C 1.902 176.550 174.700 -0.087 0.000 1.040 87 T CA 1.765 63.748 62.100 -0.196 0.000 1.142 87 T CB -0.515 68.333 68.868 -0.033 0.000 0.861 87 T HN 0.277 nan 8.240 nan 0.000 0.456 88 M N 0.825 120.378 119.600 -0.079 0.000 2.099 88 M HA 0.161 4.656 4.480 0.026 0.000 0.262 88 M C 2.508 178.789 176.300 -0.033 0.000 1.067 88 M CA 1.132 56.385 55.300 -0.080 0.000 1.124 88 M CB -1.243 31.329 32.600 -0.046 0.000 1.353 88 M HN 0.305 nan 8.290 nan 0.000 0.410 89 L N -0.142 121.089 121.223 0.014 0.000 2.046 89 L HA -0.264 4.092 4.340 0.026 0.000 0.208 89 L C 2.605 179.515 176.870 0.067 0.000 1.077 89 L CA 1.372 56.257 54.840 0.075 0.000 0.747 89 L CB -0.565 41.506 42.059 0.020 0.000 0.896 89 L HN 0.406 nan 8.230 nan 0.000 0.432 90 Q N -0.884 118.921 119.800 0.009 0.000 2.096 90 Q HA -0.201 4.155 4.340 0.026 0.000 0.204 90 Q C 2.407 178.412 176.000 0.008 0.000 0.982 90 Q CA 1.899 57.713 55.803 0.019 0.000 0.850 90 Q CB -0.103 28.627 28.738 -0.014 0.000 0.901 90 Q HN 0.396 nan 8.270 nan 0.000 0.422 91 S N -0.349 115.321 115.700 -0.049 0.000 2.343 91 S HA -0.161 4.325 4.470 0.026 0.000 0.219 91 S C 1.683 176.241 174.600 -0.070 0.000 1.033 91 S CA 0.904 59.047 58.200 -0.095 0.000 1.014 91 S CB -0.361 62.727 63.200 -0.187 0.000 0.915 91 S HN 0.438 nan 8.310 nan 0.000 0.435 92 H N 1.135 120.185 119.070 -0.034 0.000 2.466 92 H HA -0.082 4.490 4.556 0.027 0.000 0.297 92 H C 2.193 177.503 175.328 -0.030 0.000 1.113 92 H CA 1.858 57.879 56.048 -0.046 0.000 1.273 92 H CB -0.448 29.262 29.762 -0.088 0.000 1.371 92 H HN 0.584 nan 8.280 nan 0.000 0.528 93 T N -3.017 111.605 114.554 0.114 0.000 3.003 93 T HA 0.502 4.867 4.350 0.026 0.000 0.261 93 T C 0.955 175.677 174.700 0.037 0.000 1.003 93 T CA 0.200 62.340 62.100 0.066 0.000 0.917 93 T CB 0.202 69.155 68.868 0.140 0.000 1.084 93 T HN 0.348 nan 8.240 nan 0.000 0.522 94 A N 3.895 126.741 122.820 0.043 0.000 2.561 94 A HA 0.486 4.822 4.320 0.026 0.000 0.234 94 A C -1.959 175.635 177.584 0.018 0.000 1.055 94 A CA -0.872 51.184 52.037 0.032 0.000 0.756 94 A CB -0.214 18.797 19.000 0.019 0.000 0.986 94 A HN 0.370 nan 8.150 nan 0.000 0.505 95 P HA 0.457 nan 4.420 nan 0.000 0.279 95 P C -0.434 176.876 177.300 0.017 0.000 1.252 95 P CA -0.093 63.013 63.100 0.010 0.000 0.811 95 P CB 1.509 33.218 31.700 0.014 0.000 1.035 96 T N -0.001 114.564 114.554 0.018 0.000 3.393 96 T HA 0.173 4.538 4.350 0.026 0.000 0.359 96 T C 1.010 175.726 174.700 0.027 0.000 1.380 96 T CA -0.656 61.459 62.100 0.024 0.000 1.132 96 T CB 0.127 69.012 68.868 0.028 0.000 1.284 96 T HN 0.450 nan 8.240 nan 0.000 0.477 97 N N 2.748 121.464 118.700 0.026 0.000 2.381 97 N HA -0.042 4.714 4.740 0.026 0.000 0.182 97 N C 0.247 175.776 175.510 0.033 0.000 1.025 97 N CA 0.092 53.158 53.050 0.027 0.000 0.888 97 N CB 0.097 38.599 38.487 0.024 0.000 0.965 97 N HN 0.337 nan 8.380 nan 0.000 0.438 98 K N 1.431 121.854 120.400 0.039 0.000 2.414 98 K HA 0.069 4.404 4.320 0.026 0.000 0.272 98 K C 0.933 177.566 176.600 0.054 0.000 0.993 98 K CA -0.057 56.258 56.287 0.047 0.000 0.964 98 K CB 0.768 33.300 32.500 0.053 0.000 0.925 98 K HN 0.027 nan 8.250 nan 0.000 0.487 99 K N 0.686 121.119 120.400 0.055 0.000 2.365 99 K HA 0.029 4.364 4.320 0.026 0.000 0.197 99 K C 0.567 177.225 176.600 0.097 0.000 1.042 99 K CA 0.288 56.612 56.287 0.062 0.000 0.987 99 K CB -0.119 32.404 32.500 0.037 0.000 0.779 99 K HN 0.374 nan 8.250 nan 0.000 0.484 100 L N 0.011 121.295 121.223 0.102 0.000 2.422 100 L HA 0.385 4.741 4.340 0.026 0.000 0.264 100 L C -1.352 175.584 176.870 0.110 0.000 0.984 100 L CA -0.481 54.446 54.840 0.144 0.000 0.819 100 L CB 2.031 44.175 42.059 0.142 0.000 1.330 100 L HN -0.245 nan 8.230 nan 0.000 0.410 101 K N 4.922 125.386 120.400 0.107 0.000 2.397 101 K HA 0.653 4.989 4.320 0.026 0.000 0.253 101 K C -1.732 174.882 176.600 0.022 0.000 0.932 101 K CA -0.529 55.790 56.287 0.054 0.000 0.795 101 K CB 1.380 33.907 32.500 0.045 0.000 1.159 101 K HN 0.666 nan 8.250 nan 0.000 0.424 102 I N 5.133 125.692 120.570 -0.019 0.000 2.439 102 I HA 0.331 4.517 4.170 0.026 0.000 0.285 102 I C -0.577 175.504 176.117 -0.060 0.000 1.021 102 I CA -0.611 60.646 61.300 -0.072 0.000 1.091 102 I CB 1.832 39.702 38.000 -0.216 0.000 1.242 102 I HN 0.474 nan 8.210 nan 0.000 0.439 103 M N 5.165 124.743 119.600 -0.036 0.000 2.364 103 M HA 0.351 4.847 4.480 0.026 0.000 0.334 103 M C -0.186 176.121 176.300 0.011 0.000 1.107 103 M CA -0.509 54.771 55.300 -0.035 0.000 0.988 103 M CB 2.015 34.569 32.600 -0.077 0.000 1.673 103 M HN 0.462 nan 8.290 nan 0.000 0.441 104 E N 4.066 124.276 120.200 0.016 0.000 2.180 104 E HA 0.282 4.647 4.350 0.026 0.000 0.283 104 E C -0.412 176.247 176.600 0.099 0.000 1.061 104 E CA 0.047 56.489 56.400 0.069 0.000 0.861 104 E CB 0.603 30.337 29.700 0.056 0.000 1.056 104 E HN 0.588 nan 8.360 nan 0.000 0.407 105 R N 1.253 121.854 120.500 0.168 0.000 3.868 105 R HA -0.239 4.117 4.340 0.026 0.000 0.476 105 R C -0.803 175.608 176.300 0.185 0.000 0.241 105 R CA 1.275 57.517 56.100 0.236 0.000 1.496 105 R CB -1.234 29.226 30.300 0.266 0.000 1.052 105 R HN 0.847 nan 8.270 nan 0.000 0.541 106 S N -1.981 113.838 115.700 0.200 0.000 2.683 106 S HA 0.339 4.824 4.470 0.026 0.000 0.269 106 S C 0.468 175.112 174.600 0.073 0.000 1.165 106 S CA -0.435 57.870 58.200 0.175 0.000 0.840 106 S CB 0.726 64.169 63.200 0.405 0.000 1.169 106 S HN 0.677 nan 8.310 nan 0.000 0.490 107 I N 0.398 120.990 120.570 0.036 0.000 2.264 107 I HA -0.116 4.069 4.170 0.026 0.000 0.248 107 I C 1.737 177.570 176.117 -0.473 0.000 1.111 107 I CA 1.691 62.822 61.300 -0.281 0.000 1.382 107 I CB -0.251 37.495 38.000 -0.422 0.000 1.060 107 I HN 0.662 nan 8.210 nan 0.000 0.418 108 F N 0.424 120.244 119.950 -0.217 0.000 2.234 108 F HA -0.175 4.364 4.527 0.021 0.000 0.299 108 F C 2.736 178.047 175.800 -0.816 0.000 1.087 108 F CA 1.065 58.727 58.000 -0.564 0.000 1.340 108 F CB -0.727 38.136 39.000 -0.228 0.000 1.031 108 F HN 0.152 nan 8.300 nan 0.000 0.500 109 S N 0.132 115.677 115.700 -0.259 0.000 2.446 109 S HA 0.104 4.589 4.470 0.026 0.000 0.225 109 S C 2.136 176.708 174.600 -0.048 0.000 1.016 109 S CA 0.368 58.433 58.200 -0.226 0.000 0.943 109 S CB -0.596 62.766 63.200 0.270 0.000 0.786 109 S HN 0.258 nan 8.310 nan 0.000 0.508 110 A N 2.752 125.531 122.820 -0.069 0.000 1.877 110 A HA -0.065 4.270 4.320 0.026 0.000 0.216 110 A C 2.307 179.792 177.584 -0.164 0.000 1.186 110 A CA 1.572 53.582 52.037 -0.045 0.000 0.620 110 A CB -0.690 18.239 19.000 -0.118 0.000 0.822 110 A HN 0.524 nan 8.150 nan 0.000 0.443 111 R N -1.839 118.321 120.500 -0.567 0.000 2.062 111 R HA -0.113 4.243 4.340 0.026 0.000 0.231 111 R C 1.907 177.866 176.300 -0.570 0.000 1.136 111 R CA 1.912 57.463 56.100 -0.916 0.000 0.948 111 R CB -0.355 28.882 30.300 -1.771 0.000 0.845 111 R HN 0.659 nan 8.270 nan 0.000 0.430 112 Y N -1.314 118.710 120.300 -0.459 0.000 2.448 112 Y HA -0.036 4.524 4.550 0.017 0.000 0.289 112 Y C 2.273 177.964 175.900 -0.349 0.000 1.114 112 Y CA 0.023 57.854 58.100 -0.449 0.000 1.235 112 Y CB 0.388 38.381 38.460 -0.777 0.000 1.045 112 Y HN 0.177 nan 8.280 nan 0.000 0.554 113 C N -1.440 117.717 119.300 -0.240 0.000 2.598 113 C HA 0.090 4.566 4.460 0.026 0.000 0.291 113 C C 2.275 177.084 174.990 -0.300 0.000 1.437 113 C CA -0.141 58.670 59.018 -0.345 0.000 1.864 113 C CB -1.138 26.230 27.740 -0.622 0.000 2.068 113 C HN 0.353 nan 8.230 nan 0.000 0.618 114 F N 1.712 121.636 119.950 -0.043 0.000 2.060 114 F HA -0.110 4.431 4.527 0.023 0.000 0.295 114 F C 2.511 178.349 175.800 0.063 0.000 1.120 114 F CA 1.555 59.581 58.000 0.043 0.000 1.205 114 F CB -1.292 37.745 39.000 0.061 0.000 0.986 114 F HN -0.064 nan 8.300 nan 0.000 0.470 115 V N 0.250 120.296 119.914 0.220 0.000 2.252 115 V HA -0.344 3.791 4.120 0.026 0.000 0.249 115 V C 2.423 178.620 176.094 0.173 0.000 1.056 115 V CA 2.367 64.792 62.300 0.208 0.000 1.022 115 V CB -0.668 31.302 31.823 0.245 0.000 0.641 115 V HN 0.283 nan 8.190 nan 0.000 0.445 116 E N 0.749 121.014 120.200 0.107 0.000 2.097 116 E HA -0.257 4.109 4.350 0.026 0.000 0.196 116 E C 2.080 178.683 176.600 0.006 0.000 1.000 116 E CA 2.076 58.503 56.400 0.045 0.000 0.804 116 E CB -0.653 29.063 29.700 0.027 0.000 0.740 116 E HN 0.662 nan 8.360 nan 0.000 0.454 117 N N -0.750 117.960 118.700 0.017 0.000 2.084 117 N HA -0.160 4.596 4.740 0.026 0.000 0.190 117 N C 1.885 177.449 175.510 0.089 0.000 1.030 117 N CA 1.590 54.663 53.050 0.040 0.000 0.849 117 N CB -0.123 38.382 38.487 0.029 0.000 1.012 117 N HN 0.267 nan 8.380 nan 0.000 0.423 118 M N 0.483 120.163 119.600 0.133 0.000 2.279 118 M HA -0.128 4.367 4.480 0.026 0.000 0.264 118 M C 2.344 178.687 176.300 0.071 0.000 1.062 118 M CA 0.959 56.341 55.300 0.135 0.000 1.099 118 M CB -0.183 32.520 32.600 0.172 0.000 1.394 118 M HN 0.172 nan 8.290 nan 0.000 0.426 119 R N 0.700 121.210 120.500 0.017 0.000 2.070 119 R HA -0.148 4.207 4.340 0.026 0.000 0.232 119 R C 2.204 178.459 176.300 -0.075 0.000 1.138 119 R CA 1.725 57.765 56.100 -0.099 0.000 0.936 119 R CB -0.105 29.967 30.300 -0.380 0.000 0.839 119 R HN 0.271 nan 8.270 nan 0.000 0.429 120 R N 0.655 121.122 120.500 -0.056 0.000 2.103 120 R HA -0.167 4.188 4.340 0.026 0.000 0.234 120 R C 1.758 178.062 176.300 0.007 0.000 1.132 120 R CA 2.160 58.244 56.100 -0.027 0.000 0.925 120 R CB -0.685 29.609 30.300 -0.009 0.000 0.842 120 R HN 0.605 nan 8.270 nan 0.000 0.430 121 N N 0.236 118.961 118.700 0.040 0.000 2.471 121 N HA -0.017 4.738 4.740 0.026 0.000 0.205 121 N C 0.364 175.900 175.510 0.042 0.000 1.251 121 N CA 0.370 53.451 53.050 0.052 0.000 0.843 121 N CB 0.222 38.761 38.487 0.086 0.000 1.044 121 N HN 0.301 nan 8.380 nan 0.000 0.461 122 G N 0.195 109.010 108.800 0.026 0.000 2.361 122 G HA2 -0.349 3.626 3.960 0.026 0.000 0.294 122 G HA3 -0.349 3.626 3.960 0.026 0.000 0.294 122 G C 0.761 175.684 174.900 0.038 0.000 1.004 122 G CA 0.690 45.804 45.100 0.023 0.000 0.870 122 G HN 0.476 nan 8.290 nan 0.000 0.510 123 S N -1.013 114.719 115.700 0.054 0.000 2.371 123 S HA 0.156 4.641 4.470 0.026 0.000 0.224 123 S C 1.175 175.814 174.600 0.065 0.000 1.029 123 S CA 0.567 58.805 58.200 0.062 0.000 0.978 123 S CB 0.121 63.369 63.200 0.080 0.000 0.833 123 S HN 0.478 nan 8.310 nan 0.000 0.466 124 L N 2.202 123.471 121.223 0.076 0.000 2.272 124 L HA 0.377 4.732 4.340 0.026 0.000 0.289 124 L C 0.227 177.143 176.870 0.076 0.000 1.032 124 L CA -0.412 54.482 54.840 0.090 0.000 0.810 124 L CB 1.256 43.403 42.059 0.147 0.000 1.205 124 L HN 0.109 nan 8.230 nan 0.000 0.422 125 E N 0.979 121.217 120.200 0.063 0.000 2.397 125 E HA -0.023 4.343 4.350 0.026 0.000 0.254 125 E C 0.419 177.074 176.600 0.091 0.000 1.231 125 E CA -0.383 56.050 56.400 0.054 0.000 0.954 125 E CB 0.706 30.427 29.700 0.035 0.000 1.024 125 E HN 0.412 nan 8.360 nan 0.000 0.481 126 Q N 0.652 120.499 119.800 0.078 0.000 2.077 126 Q HA -0.142 4.214 4.340 0.026 0.000 0.206 126 Q C 1.869 177.951 176.000 0.136 0.000 0.989 126 Q CA 2.254 58.128 55.803 0.117 0.000 0.853 126 Q CB -0.801 27.982 28.738 0.074 0.000 0.907 126 Q HN 0.740 nan 8.270 nan 0.000 0.418 127 G N -0.554 108.293 108.800 0.079 0.000 2.422 127 G HA2 -0.245 3.731 3.960 0.026 0.000 0.218 127 G HA3 -0.245 3.731 3.960 0.026 0.000 0.218 127 G C 1.359 176.289 174.900 0.049 0.000 1.146 127 G CA 1.002 46.133 45.100 0.052 0.000 0.769 127 G HN 0.360 nan 8.290 nan 0.000 0.547 128 M N -1.035 118.602 119.600 0.062 0.000 2.123 128 M HA 0.071 4.566 4.480 0.026 0.000 0.263 128 M C 2.284 178.636 176.300 0.086 0.000 1.069 128 M CA 1.088 56.421 55.300 0.055 0.000 1.133 128 M CB -0.421 32.208 32.600 0.047 0.000 1.356 128 M HN 0.302 nan 8.290 nan 0.000 0.415 129 Y N 1.717 122.036 120.300 0.031 0.000 2.081 129 Y HA -0.334 4.225 4.550 0.014 0.000 0.280 129 Y C 2.075 178.010 175.900 0.058 0.000 1.163 129 Y CA 1.943 60.073 58.100 0.050 0.000 1.135 129 Y CB -0.613 37.878 38.460 0.050 0.000 0.970 129 Y HN 0.271 nan 8.280 nan 0.000 0.498 130 N N -0.477 118.162 118.700 -0.101 0.000 2.149 130 N HA -0.157 4.599 4.740 0.026 0.000 0.188 130 N C 1.753 177.178 175.510 -0.142 0.000 1.019 130 N CA 1.912 54.857 53.050 -0.175 0.000 0.857 130 N CB -0.785 37.697 38.487 -0.008 0.000 0.997 130 N HN 0.451 nan 8.380 nan 0.000 0.426 131 T N 2.061 116.576 114.554 -0.065 0.000 2.674 131 T HA -0.015 4.350 4.350 0.026 0.000 0.265 131 T C 2.197 176.914 174.700 0.027 0.000 1.039 131 T CA 0.732 62.831 62.100 -0.002 0.000 1.150 131 T CB -0.359 68.533 68.868 0.040 0.000 0.864 131 T HN 0.132 nan 8.240 nan 0.000 0.427 132 L N 0.811 121.994 121.223 -0.065 0.000 2.042 132 L HA -0.125 4.230 4.340 0.026 0.000 0.210 132 L C 2.962 179.722 176.870 -0.183 0.000 1.076 132 L CA 1.250 55.980 54.840 -0.184 0.000 0.749 132 L CB -0.578 41.375 42.059 -0.176 0.000 0.893 132 L HN 0.173 nan 8.230 nan 0.000 0.432 133 E N -0.039 120.056 120.200 -0.175 0.000 2.051 133 E HA -0.192 4.174 4.350 0.026 0.000 0.192 133 E C 2.187 178.792 176.600 0.008 0.000 0.991 133 E CA 0.975 57.335 56.400 -0.067 0.000 0.799 133 E CB -0.103 29.404 29.700 -0.322 0.000 0.748 133 E HN 0.420 nan 8.360 nan 0.000 0.449 134 E N -0.110 120.058 120.200 -0.053 0.000 2.058 134 E HA -0.195 4.170 4.350 0.026 0.000 0.194 134 E C 1.979 178.561 176.600 -0.031 0.000 0.997 134 E CA 0.756 57.118 56.400 -0.062 0.000 0.801 134 E CB -0.542 29.075 29.700 -0.137 0.000 0.746 134 E HN 0.391 nan 8.360 nan 0.000 0.450 135 W N 0.363 121.596 121.300 -0.111 0.000 2.333 135 W HA -0.218 4.460 4.660 0.029 0.000 0.316 135 W C 2.350 178.828 176.519 -0.068 0.000 1.215 135 W CA 1.359 58.637 57.345 -0.112 0.000 1.278 135 W CB -0.798 28.501 29.460 -0.268 0.000 1.154 135 W HN 0.181 nan 8.180 nan 0.000 0.486 136 Y N 0.249 120.655 120.300 0.177 0.000 2.114 136 Y HA -0.326 4.232 4.550 0.014 0.000 0.282 136 Y C 2.403 178.329 175.900 0.044 0.000 1.165 136 Y CA 1.678 59.806 58.100 0.047 0.000 1.148 136 Y CB -0.572 37.851 38.460 -0.062 0.000 0.972 136 Y HN -0.122 nan 8.280 nan 0.000 0.504 137 K N -0.665 119.856 120.400 0.202 0.000 2.063 137 K HA -0.226 4.110 4.320 0.026 0.000 0.208 137 K C 1.894 178.562 176.600 0.114 0.000 1.048 137 K CA 1.788 58.150 56.287 0.125 0.000 0.928 137 K CB -0.464 32.086 32.500 0.085 0.000 0.713 137 K HN 0.224 nan 8.250 nan 0.000 0.442 138 F N 1.703 121.643 119.950 -0.017 0.000 2.146 138 F HA -0.112 4.425 4.527 0.017 0.000 0.298 138 F C 1.809 177.623 175.800 0.023 0.000 1.096 138 F CA 1.114 59.081 58.000 -0.055 0.000 1.275 138 F CB -0.161 38.714 39.000 -0.209 0.000 1.008 138 F HN -0.110 nan 8.300 nan 0.000 0.480 139 I N 0.851 121.415 120.570 -0.010 0.000 2.226 139 I HA -0.293 3.892 4.170 0.026 0.000 0.245 139 I C 2.532 178.572 176.117 -0.128 0.000 1.100 139 I CA 1.858 63.115 61.300 -0.073 0.000 1.374 139 I CB -0.689 37.377 38.000 0.110 0.000 1.057 139 I HN 0.318 nan 8.210 nan 0.000 0.413 140 E N 1.308 121.477 120.200 -0.050 0.000 2.268 140 E HA -0.233 4.133 4.350 0.026 0.000 0.195 140 E C 1.674 178.232 176.600 -0.069 0.000 0.995 140 E CA 1.087 57.469 56.400 -0.029 0.000 0.836 140 E CB -0.203 29.522 29.700 0.040 0.000 0.763 140 E HN 0.563 nan 8.360 nan 0.000 0.491 141 E N 0.745 120.856 120.200 -0.149 0.000 2.107 141 E HA -0.109 4.256 4.350 0.026 0.000 0.191 141 E C 2.105 178.578 176.600 -0.212 0.000 0.982 141 E CA 1.571 57.873 56.400 -0.163 0.000 0.809 141 E CB 0.167 29.760 29.700 -0.179 0.000 0.756 141 E HN 0.444 nan 8.360 nan 0.000 0.459 142 S N -0.191 115.290 115.700 -0.364 0.000 2.502 142 S HA 0.165 4.650 4.470 0.026 0.000 0.228 142 S C 0.902 175.449 174.600 -0.088 0.000 1.061 142 S CA -0.210 57.804 58.200 -0.311 0.000 0.935 142 S CB 0.318 63.132 63.200 -0.642 0.000 0.809 142 S HN -0.029 nan 8.310 nan 0.000 0.510 143 I N 2.272 122.807 120.570 -0.058 0.000 2.441 143 I HA 0.357 4.542 4.170 0.026 0.000 0.295 143 I C -0.508 175.648 176.117 0.065 0.000 0.994 143 I CA -0.864 60.481 61.300 0.075 0.000 1.144 143 I CB 1.532 39.583 38.000 0.084 0.000 1.314 143 I HN 0.211 nan 8.210 nan 0.000 0.445 144 H N 5.973 125.041 119.070 -0.002 0.000 2.723 144 H HA 0.382 4.954 4.556 0.026 0.000 0.294 144 H C -1.144 174.151 175.328 -0.055 0.000 1.079 144 H CA -0.265 55.764 56.048 -0.033 0.000 1.411 144 H CB 0.803 30.538 29.762 -0.045 0.000 1.439 144 H HN 0.241 nan 8.280 nan 0.000 0.474 145 V N 6.543 126.149 119.914 -0.513 0.000 2.259 145 V HA 0.091 4.226 4.120 0.026 0.000 0.267 145 V C 0.098 175.892 176.094 -0.501 0.000 1.051 145 V CA -0.833 61.162 62.300 -0.509 0.000 0.830 145 V CB 0.417 31.918 31.823 -0.536 0.000 1.080 145 V HN 0.773 nan 8.190 nan 0.000 0.467 146 Q N 3.761 123.277 119.800 -0.474 0.000 2.281 146 Q HA 0.522 4.878 4.340 0.026 0.000 0.267 146 Q C -0.152 175.804 176.000 -0.073 0.000 1.053 146 Q CA 0.359 56.013 55.803 -0.248 0.000 0.905 146 Q CB 0.943 29.649 28.738 -0.054 0.000 1.195 146 Q HN 0.875 nan 8.270 nan 0.000 0.398 147 A N 4.935 127.720 122.820 -0.059 0.000 2.569 147 A HA 0.331 4.667 4.320 0.026 0.000 0.282 147 A C -0.582 176.924 177.584 -0.130 0.000 1.165 147 A CA -0.709 51.311 52.037 -0.028 0.000 0.747 147 A CB 0.903 19.976 19.000 0.122 0.000 1.215 147 A HN 0.880 nan 8.150 nan 0.000 0.431 148 D N 0.873 121.098 120.400 -0.292 0.000 2.259 148 D HA 0.123 4.779 4.640 0.026 0.000 0.216 148 D C 0.015 176.163 176.300 -0.252 0.000 0.961 148 D CA 1.036 54.788 54.000 -0.413 0.000 0.878 148 D CB 0.511 40.639 40.800 -1.120 0.000 1.009 148 D HN 0.425 nan 8.370 nan 0.000 0.490 149 L N 0.779 121.873 121.223 -0.215 0.000 2.470 149 L HA 0.399 4.755 4.340 0.026 0.000 0.268 149 L C -1.581 175.276 176.870 -0.021 0.000 0.964 149 L CA -0.503 54.307 54.840 -0.049 0.000 0.839 149 L CB 2.272 44.377 42.059 0.077 0.000 1.276 149 L HN -0.228 nan 8.230 nan 0.000 0.403 150 I N 5.616 126.170 120.570 -0.026 0.000 2.353 150 I HA 0.390 4.575 4.170 0.026 0.000 0.293 150 I C -0.358 175.758 176.117 -0.001 0.000 0.992 150 I CA -0.307 60.980 61.300 -0.021 0.000 1.268 150 I CB 1.467 39.398 38.000 -0.115 0.000 1.387 150 I HN 0.488 nan 8.210 nan 0.000 0.478 151 I N 6.921 127.510 120.570 0.032 0.000 2.307 151 I HA 0.112 4.298 4.170 0.026 0.000 0.287 151 I C -0.755 175.394 176.117 0.055 0.000 1.054 151 I CA -0.616 60.705 61.300 0.034 0.000 1.218 151 I CB 0.425 38.451 38.000 0.044 0.000 1.398 151 I HN 0.449 nan 8.210 nan 0.000 0.475 152 Y N 7.868 128.093 120.300 -0.125 0.000 2.452 152 Y HA 0.293 4.860 4.550 0.029 0.000 0.348 152 Y C -0.127 175.693 175.900 -0.134 0.000 0.985 152 Y CA -1.207 56.809 58.100 -0.139 0.000 1.214 152 Y CB 0.528 38.880 38.460 -0.180 0.000 1.136 152 Y HN 0.365 nan 8.280 nan 0.000 0.523 153 L N 8.247 129.502 121.223 0.054 0.000 2.395 153 L HA 0.278 4.634 4.340 0.026 0.000 0.268 153 L C 0.729 177.445 176.870 -0.257 0.000 1.223 153 L CA -0.157 54.595 54.840 -0.147 0.000 1.093 153 L CB -0.325 41.673 42.059 -0.101 0.000 1.349 153 L HN 0.510 nan 8.230 nan 0.000 0.427 154 R N 2.027 122.137 120.500 -0.650 0.000 2.623 154 R HA 0.264 4.619 4.340 0.026 0.000 0.271 154 R C 0.151 176.313 176.300 -0.230 0.000 1.043 154 R CA 0.438 56.123 56.100 -0.692 0.000 1.083 154 R CB 0.724 30.562 30.300 -0.769 0.000 0.974 154 R HN 0.659 nan 8.270 nan 0.000 0.436 155 T N -0.597 113.921 114.554 -0.061 0.000 2.769 155 T HA 0.363 4.729 4.350 0.026 0.000 0.306 155 T C -0.877 173.821 174.700 -0.004 0.000 1.400 155 T CA -0.987 61.106 62.100 -0.012 0.000 1.007 155 T CB 1.327 70.199 68.868 0.006 0.000 1.392 155 T HN 0.504 nan 8.240 nan 0.000 0.500 156 S N 0.959 116.612 115.700 -0.078 0.000 2.525 156 S HA 0.491 4.976 4.470 0.026 0.000 0.278 156 S C -2.002 172.512 174.600 -0.143 0.000 1.234 156 S CA -1.253 56.831 58.200 -0.194 0.000 1.058 156 S CB 0.944 64.072 63.200 -0.120 0.000 0.983 156 S HN 0.543 nan 8.310 nan 0.000 0.495 157 P HA -0.209 nan 4.420 nan 0.000 0.216 157 P C 1.237 178.548 177.300 0.018 0.000 1.167 157 P CA 1.483 64.537 63.100 -0.076 0.000 0.914 157 P CB -0.003 31.633 31.700 -0.106 0.000 0.793 158 E N -0.753 119.439 120.200 -0.013 0.000 2.170 158 E HA -0.220 4.146 4.350 0.026 0.000 0.229 158 E C 1.986 178.665 176.600 0.131 0.000 1.074 158 E CA 1.787 58.214 56.400 0.045 0.000 0.930 158 E CB -1.614 28.087 29.700 0.003 0.000 0.806 158 E HN 0.033 nan 8.360 nan 0.000 0.478 159 V N 0.668 120.620 119.914 0.064 0.000 2.261 159 V HA -0.303 3.832 4.120 0.026 0.000 0.246 159 V C 2.250 178.392 176.094 0.079 0.000 1.047 159 V CA 1.979 64.316 62.300 0.062 0.000 1.015 159 V CB -1.115 30.722 31.823 0.024 0.000 0.642 159 V HN 0.436 nan 8.190 nan 0.000 0.446 160 A N -0.641 122.226 122.820 0.079 0.000 1.927 160 A HA -0.341 3.995 4.320 0.026 0.000 0.220 160 A C 2.171 179.823 177.584 0.113 0.000 1.185 160 A CA 2.551 54.641 52.037 0.089 0.000 0.639 160 A CB -0.931 18.127 19.000 0.096 0.000 0.820 160 A HN 0.687 nan 8.150 nan 0.000 0.451 161 Y N 0.686 121.003 120.300 0.029 0.000 2.097 161 Y HA -0.139 4.426 4.550 0.026 0.000 0.282 161 Y C 1.173 177.090 175.900 0.028 0.000 1.152 161 Y CA 2.049 60.169 58.100 0.035 0.000 1.136 161 Y CB -0.305 38.171 38.460 0.027 0.000 0.975 161 Y HN 0.314 nan 8.280 nan 0.000 0.498 162 E N 2.283 122.476 120.200 -0.011 0.000 1.972 162 E HA 0.246 4.612 4.350 0.026 0.000 0.292 162 E C -0.788 175.775 176.600 -0.062 0.000 1.193 162 E CA 0.143 56.486 56.400 -0.096 0.000 1.228 162 E CB -0.310 29.407 29.700 0.028 0.000 1.167 162 E HN 0.339 nan 8.360 nan 0.000 0.479 177 L N 1.257 122.530 121.223 0.083 0.000 2.093 177 L HA 0.006 4.361 4.340 0.026 0.000 0.208 177 L C 2.151 179.052 176.870 0.053 0.000 1.085 177 L CA 1.966 56.808 54.840 0.003 0.000 0.755 177 L CB -0.175 41.721 42.059 -0.272 0.000 0.904 177 L HN 0.561 nan 8.230 nan 0.000 0.435 178 K N -1.542 118.896 120.400 0.064 0.000 2.063 178 K HA -0.296 4.039 4.320 0.026 0.000 0.208 178 K C 2.220 178.913 176.600 0.156 0.000 1.048 178 K CA 1.991 58.329 56.287 0.085 0.000 0.928 178 K CB -0.460 32.086 32.500 0.076 0.000 0.713 178 K HN 0.419 nan 8.250 nan 0.000 0.442 179 Y N 1.404 121.746 120.300 0.070 0.000 2.097 179 Y HA -0.211 4.354 4.550 0.024 0.000 0.282 179 Y C 1.661 177.627 175.900 0.110 0.000 1.152 179 Y CA 1.715 59.874 58.100 0.098 0.000 1.136 179 Y CB -0.430 38.107 38.460 0.128 0.000 0.975 179 Y HN 0.011 nan 8.280 nan 0.000 0.498 180 L N 0.088 121.351 121.223 0.067 0.000 2.191 180 L HA -0.260 4.095 4.340 0.026 0.000 0.212 180 L C 2.465 179.352 176.870 0.028 0.000 1.103 180 L CA 1.506 56.344 54.840 -0.004 0.000 0.769 180 L CB -0.610 41.517 42.059 0.114 0.000 0.908 180 L HN 0.322 nan 8.230 nan 0.000 0.438 181 Q N -0.183 119.645 119.800 0.048 0.000 2.083 181 Q HA -0.190 4.166 4.340 0.026 0.000 0.198 181 Q C 2.116 178.175 176.000 0.099 0.000 0.969 181 Q CA 1.382 57.226 55.803 0.068 0.000 0.838 181 Q CB -0.051 28.712 28.738 0.042 0.000 0.900 181 Q HN 0.562 nan 8.270 nan 0.000 0.436 182 E N 0.800 121.028 120.200 0.046 0.000 2.072 182 E HA -0.146 4.220 4.350 0.026 0.000 0.191 182 E C 2.036 178.623 176.600 -0.022 0.000 0.985 182 E CA 0.758 57.173 56.400 0.025 0.000 0.801 182 E CB -0.051 29.669 29.700 0.032 0.000 0.750 182 E HN 0.256 nan 8.360 nan 0.000 0.452 183 L N 0.314 121.466 121.223 -0.118 0.000 2.079 183 L HA -0.233 4.123 4.340 0.026 0.000 0.210 183 L C 2.590 179.533 176.870 0.123 0.000 1.081 183 L CA 1.405 56.167 54.840 -0.131 0.000 0.752 183 L CB -0.397 41.488 42.059 -0.290 0.000 0.896 183 L HN 0.263 nan 8.230 nan 0.000 0.433 184 H N 0.012 119.113 119.070 0.052 0.000 2.326 184 H HA -0.154 4.418 4.556 0.027 0.000 0.301 184 H C 2.166 177.575 175.328 0.135 0.000 1.081 184 H CA 1.657 57.772 56.048 0.112 0.000 1.334 184 H CB 0.243 30.047 29.762 0.070 0.000 1.385 184 H HN 0.136 nan 8.280 nan 0.000 0.504 185 E N 0.620 120.882 120.200 0.104 0.000 2.118 185 E HA -0.152 4.214 4.350 0.026 0.000 0.195 185 E C 2.558 179.167 176.600 0.015 0.000 0.992 185 E CA 1.009 57.443 56.400 0.057 0.000 0.804 185 E CB -0.401 29.355 29.700 0.094 0.000 0.741 185 E HN 0.540 nan 8.360 nan 0.000 0.458 186 L N -0.262 120.963 121.223 0.004 0.000 2.044 186 L HA -0.152 4.204 4.340 0.026 0.000 0.205 186 L C 2.446 179.310 176.870 -0.009 0.000 1.075 186 L CA 1.149 55.975 54.840 -0.024 0.000 0.747 186 L CB -0.459 41.543 42.059 -0.095 0.000 0.903 186 L HN 0.160 nan 8.230 nan 0.000 0.435 187 H N -0.442 118.604 119.070 -0.039 0.000 2.387 187 H HA -0.161 4.412 4.556 0.029 0.000 0.299 187 H C 2.294 177.475 175.328 -0.246 0.000 1.099 187 H CA 1.484 57.478 56.048 -0.091 0.000 1.315 187 H CB 0.208 29.869 29.762 -0.170 0.000 1.380 187 H HN 0.240 nan 8.280 nan 0.000 0.513 188 E N 0.405 120.550 120.200 -0.091 0.000 2.028 188 E HA -0.151 4.215 4.350 0.026 0.000 0.191 188 E C 1.797 178.336 176.600 -0.103 0.000 0.988 188 E CA 1.088 57.409 56.400 -0.131 0.000 0.799 188 E CB -0.167 29.456 29.700 -0.128 0.000 0.755 188 E HN 0.549 nan 8.360 nan 0.000 0.447 189 D N -0.041 120.397 120.400 0.064 0.000 2.123 189 D HA -0.168 4.487 4.640 0.026 0.000 0.196 189 D C 1.649 177.992 176.300 0.072 0.000 0.992 189 D CA 0.799 54.891 54.000 0.154 0.000 0.833 189 D CB -0.411 40.450 40.800 0.102 0.000 0.954 189 D HN 0.274 nan 8.370 nan 0.000 0.455 190 W N 1.052 122.241 121.300 -0.184 0.000 2.409 190 W HA 0.012 4.691 4.660 0.033 0.000 0.299 190 W C 1.663 178.036 176.519 -0.244 0.000 1.203 190 W CA 0.954 58.143 57.345 -0.260 0.000 1.298 190 W CB -0.500 28.793 29.460 -0.279 0.000 1.127 190 W HN -0.066 nan 8.180 nan 0.000 0.528 191 L N -0.256 120.684 121.223 -0.472 0.000 2.470 191 L HA 0.003 4.359 4.340 0.026 0.000 0.219 191 L C 2.118 178.774 176.870 -0.357 0.000 1.071 191 L CA -0.068 54.373 54.840 -0.666 0.000 0.850 191 L CB -0.262 41.221 42.059 -0.961 0.000 1.040 191 L HN -0.120 nan 8.230 nan 0.000 0.475 192 I N -1.325 119.046 120.570 -0.331 0.000 2.499 192 I HA 0.036 4.222 4.170 0.026 0.000 0.243 192 I C 1.499 177.422 176.117 -0.324 0.000 1.085 192 I CA 0.742 61.827 61.300 -0.358 0.000 1.422 192 I CB -0.950 36.726 38.000 -0.540 0.000 1.165 192 I HN 0.123 nan 8.210 nan 0.000 0.440 198 Q N 2.959 122.725 119.800 -0.056 0.000 2.263 198 Q HA 0.400 4.755 4.340 0.026 0.000 0.270 198 Q C -0.170 175.766 176.000 -0.107 0.000 1.104 198 Q CA 0.294 56.045 55.803 -0.085 0.000 0.909 198 Q CB 0.242 28.935 28.738 -0.074 0.000 1.214 198 Q HN 0.282 nan 8.270 nan 0.000 0.400 199 S N 3.691 119.329 115.700 -0.105 0.000 2.437 199 S HA 0.814 5.299 4.470 0.026 0.000 0.305 199 S C -0.623 173.928 174.600 -0.082 0.000 1.109 199 S CA -0.178 57.972 58.200 -0.084 0.000 1.099 199 S CB 0.538 63.707 63.200 -0.053 0.000 1.004 199 S HN 1.376 nan 8.310 nan 0.000 0.475 200 C N 1.442 120.695 119.300 -0.077 0.000 2.726 200 C HA 0.303 4.778 4.460 0.026 0.000 0.366 200 C C -1.191 173.759 174.990 -0.067 0.000 1.077 200 C CA -1.044 57.936 59.018 -0.065 0.000 1.022 200 C CB -0.313 27.377 27.740 -0.083 0.000 1.385 200 C HN 0.914 nan 8.230 nan 0.000 0.575 201 K N 2.151 122.530 120.400 -0.035 0.000 2.485 201 K HA 0.411 4.746 4.320 0.026 0.000 0.277 201 K C -0.066 176.507 176.600 -0.046 0.000 0.990 201 K CA 0.009 56.279 56.287 -0.027 0.000 0.994 201 K CB 0.973 33.481 32.500 0.013 0.000 0.906 201 K HN 0.802 nan 8.250 nan 0.000 0.488 202 V N 4.897 124.775 119.914 -0.060 0.000 2.313 202 V HA 0.140 4.275 4.120 0.026 0.000 0.278 202 V C -0.126 175.950 176.094 -0.031 0.000 1.017 202 V CA -0.864 61.390 62.300 -0.076 0.000 0.823 202 V CB 1.139 32.880 31.823 -0.136 0.000 1.010 202 V HN 0.511 nan 8.190 nan 0.000 0.443 203 L N 6.909 128.129 121.223 -0.004 0.000 2.342 203 L HA 0.348 4.703 4.340 0.026 0.000 0.285 203 L C 0.024 176.892 176.870 -0.003 0.000 1.095 203 L CA 0.446 55.291 54.840 0.008 0.000 0.843 203 L CB 0.949 43.030 42.059 0.038 0.000 1.201 203 L HN 0.470 nan 8.230 nan 0.000 0.445 204 V N 6.785 126.683 119.914 -0.027 0.000 2.427 204 V HA 0.213 4.349 4.120 0.026 0.000 0.268 204 V C 0.523 176.548 176.094 -0.115 0.000 1.046 204 V CA -0.333 61.915 62.300 -0.087 0.000 0.970 204 V CB 0.617 32.372 31.823 -0.113 0.000 1.001 204 V HN 0.540 nan 8.190 nan 0.000 0.476 205 L N 3.710 124.836 121.223 -0.162 0.000 2.352 205 L HA 0.549 4.904 4.340 0.026 0.000 0.269 205 L C 0.255 177.011 176.870 -0.190 0.000 1.034 205 L CA -0.545 54.207 54.840 -0.147 0.000 0.806 205 L CB 1.780 43.749 42.059 -0.151 0.000 1.244 205 L HN 0.599 nan 8.230 nan 0.000 0.447 206 D N 1.381 121.705 120.400 -0.126 0.000 2.396 206 D HA 0.262 4.918 4.640 0.026 0.000 0.225 206 D C 0.104 176.352 176.300 -0.085 0.000 1.121 206 D CA -0.216 53.715 54.000 -0.115 0.000 0.853 206 D CB 1.934 42.689 40.800 -0.075 0.000 1.043 206 D HN 0.635 nan 8.370 nan 0.000 0.500 207 A N 4.226 126.986 122.820 -0.099 0.000 2.337 207 A HA 0.093 4.428 4.320 0.026 0.000 0.227 207 A C 0.657 178.227 177.584 -0.024 0.000 1.259 207 A CA -0.219 51.784 52.037 -0.056 0.000 0.870 207 A CB 0.191 19.152 19.000 -0.065 0.000 0.927 207 A HN 0.500 nan 8.150 nan 0.000 0.497 208 D N 0.000 120.383 120.400 -0.029 0.000 6.856 208 D HA 0.000 4.656 4.640 0.026 0.000 0.175 208 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 208 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683