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 2j41_1_D DATA FIRST_RESID 5 DATA SEQUENCE KGLLIVLSGP SGVGKGTVRK RIFEDPSTSY KYSISMTTRQ MREGEVDGVD DATA SEQUENCE YFFKTRDAFE ALIKDDQFIE YAEYVGNYYG TPVQYVKDTM DEGHDVFLEI DATA SEQUENCE EVEGAKQVRK KFPDALFIFL APPSXXXXXX XXXXXXXXXX XXXXXXXXEA DATA SEQUENCE RKEVEMMNLY DYVVVNDEVE LAKNRIQCIV EAEHLKRERV EAKYRKMILE DATA SEQUENCE AK 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.611 176.600 0.019 0.000 0.988 5 K CA 0.000 56.291 56.287 0.007 0.000 0.838 5 K CB 0.000 32.512 32.500 0.019 0.000 1.064 6 G N 1.817 110.632 108.800 0.026 0.000 2.606 6 G HA2 0.362 4.321 3.960 -0.000 0.000 0.252 6 G HA3 0.362 4.321 3.960 -0.000 0.000 0.252 6 G C 0.040 174.952 174.900 0.020 0.000 1.206 6 G CA -0.578 44.561 45.100 0.064 0.000 0.861 6 G HN 0.368 nan 8.290 nan 0.000 0.561 7 L N -0.182 121.043 121.223 0.003 0.000 2.436 7 L HA 0.255 4.595 4.340 -0.000 0.000 0.265 7 L C 0.042 176.845 176.870 -0.110 0.000 1.168 7 L CA -0.769 54.015 54.840 -0.093 0.000 0.815 7 L CB 1.167 43.113 42.059 -0.189 0.000 1.109 7 L HN 0.281 nan 8.230 nan 0.000 0.462 8 L N 4.021 125.133 121.223 -0.185 0.000 2.265 8 L HA 0.461 4.801 4.340 -0.000 0.000 0.289 8 L C -0.454 176.199 176.870 -0.361 0.000 1.033 8 L CA 0.212 54.877 54.840 -0.291 0.000 0.814 8 L CB 0.697 42.482 42.059 -0.457 0.000 1.203 8 L HN 0.297 nan 8.230 nan 0.000 0.423 9 I N 5.921 126.272 120.570 -0.364 0.000 2.339 9 I HA 0.392 4.561 4.170 -0.000 0.000 0.290 9 I C -0.733 175.002 176.117 -0.635 0.000 0.994 9 I CA -0.735 60.281 61.300 -0.473 0.000 1.191 9 I CB 1.631 39.361 38.000 -0.450 0.000 1.343 9 I HN 0.208 nan 8.210 nan 0.000 0.458 10 V N 7.246 126.785 119.914 -0.626 0.000 2.350 10 V HA 0.332 4.452 4.120 -0.000 0.000 0.285 10 V C -0.373 175.540 176.094 -0.301 0.000 1.014 10 V CA -0.610 61.383 62.300 -0.511 0.000 0.831 10 V CB 1.709 33.173 31.823 -0.599 0.000 1.000 10 V HN 0.434 nan 8.190 nan 0.000 0.433 11 L N 4.908 125.928 121.223 -0.338 0.000 2.265 11 L HA 0.782 5.122 4.340 -0.000 0.000 0.289 11 L C 0.083 176.961 176.870 0.014 0.000 1.033 11 L CA 1.062 55.833 54.840 -0.114 0.000 0.814 11 L CB 1.431 43.443 42.059 -0.077 0.000 1.203 11 L HN 0.725 nan 8.230 nan 0.000 0.423 12 S N 2.853 118.601 115.700 0.079 0.000 2.900 12 S HA 1.030 5.499 4.470 -0.000 0.000 0.320 12 S C -0.527 173.902 174.600 -0.285 0.000 1.130 12 S CA -0.059 58.156 58.200 0.026 0.000 0.863 12 S CB 1.449 64.800 63.200 0.252 0.000 1.295 12 S HN 1.256 nan 8.310 nan 0.000 0.596 13 G N 0.842 109.413 108.800 -0.382 0.000 2.361 13 G HA2 0.295 4.255 3.960 -0.000 0.000 0.305 13 G HA3 0.295 4.255 3.960 -0.000 0.000 0.305 13 G C -3.512 171.165 174.900 -0.372 0.000 1.367 13 G CA -0.712 43.881 45.100 -0.844 0.000 0.951 13 G HN 0.579 nan 8.290 nan 0.000 0.615 14 P HA 0.323 nan 4.420 nan 0.000 0.270 14 P C 0.395 177.660 177.300 -0.059 0.000 1.223 14 P CA 0.026 63.084 63.100 -0.069 0.000 0.785 14 P CB 0.522 32.222 31.700 0.000 0.000 0.923 15 S N 0.480 116.188 115.700 0.013 0.000 2.558 15 S HA 0.280 4.750 4.470 -0.000 0.000 0.293 15 S C 1.570 176.182 174.600 0.020 0.000 1.292 15 S CA 1.024 59.250 58.200 0.043 0.000 1.063 15 S CB -0.791 62.498 63.200 0.148 0.000 0.831 15 S HN 0.942 nan 8.310 nan 0.000 0.499 16 G N 1.341 110.146 108.800 0.009 0.000 2.155 16 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 16 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 16 G C 0.682 175.572 174.900 -0.016 0.000 0.983 16 G CA 0.293 45.398 45.100 0.008 0.000 0.676 16 G HN 0.743 nan 8.290 nan 0.000 0.528 17 V N 0.006 119.892 119.914 -0.047 0.000 2.871 17 V HA 0.432 4.552 4.120 -0.000 0.000 0.256 17 V C 2.030 178.092 176.094 -0.053 0.000 1.082 17 V CA 2.846 65.107 62.300 -0.064 0.000 1.105 17 V CB -0.141 31.604 31.823 -0.130 0.000 0.713 17 V HN 2.219 nan 8.190 nan 0.000 0.473 18 G N -0.164 108.608 108.800 -0.047 0.000 2.151 18 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.156 18 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.156 18 G C 0.543 175.427 174.900 -0.027 0.000 1.017 18 G CA 0.376 45.458 45.100 -0.030 0.000 0.686 18 G HN 0.447 nan 8.290 nan 0.000 0.503 19 K N -0.007 120.370 120.400 -0.037 0.000 2.044 19 K HA -0.075 4.245 4.320 -0.000 0.000 0.210 19 K C 2.784 179.401 176.600 0.028 0.000 1.049 19 K CA 1.669 57.953 56.287 -0.005 0.000 0.927 19 K CB -0.308 32.179 32.500 -0.021 0.000 0.713 19 K HN 0.439 nan 8.250 nan 0.000 0.443 20 G N 0.604 109.408 108.800 0.007 0.000 2.421 20 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 20 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 20 G C 1.507 176.398 174.900 -0.015 0.000 1.171 20 G CA 1.418 46.521 45.100 0.004 0.000 0.775 20 G HN 0.233 nan 8.290 nan 0.000 0.543 21 T N 0.700 115.247 114.554 -0.012 0.000 2.746 21 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 21 T C 2.545 177.230 174.700 -0.026 0.000 1.039 21 T CA 1.288 63.376 62.100 -0.020 0.000 1.142 21 T CB -0.238 68.622 68.868 -0.014 0.000 0.866 21 T HN 0.066 nan 8.240 nan 0.000 0.444 22 V N 1.812 121.719 119.914 -0.012 0.000 2.307 22 V HA -0.107 4.012 4.120 -0.000 0.000 0.245 22 V C 2.754 178.830 176.094 -0.029 0.000 1.045 22 V CA 1.388 63.682 62.300 -0.010 0.000 1.024 22 V CB -0.589 31.245 31.823 0.019 0.000 0.651 22 V HN 0.331 nan 8.190 nan 0.000 0.449 23 R N 0.619 121.124 120.500 0.009 0.000 2.083 23 R HA -0.185 4.154 4.340 -0.000 0.000 0.237 23 R C 2.294 178.539 176.300 -0.091 0.000 1.137 23 R CA 1.742 57.820 56.100 -0.036 0.000 0.951 23 R CB -0.478 29.879 30.300 0.096 0.000 0.851 23 R HN 0.349 nan 8.270 nan 0.000 0.434 24 K N 0.455 120.796 120.400 -0.099 0.000 2.063 24 K HA -0.188 4.131 4.320 -0.000 0.000 0.208 24 K C 2.185 178.733 176.600 -0.087 0.000 1.048 24 K CA 1.426 57.651 56.287 -0.104 0.000 0.928 24 K CB -0.225 32.221 32.500 -0.090 0.000 0.713 24 K HN 0.037 nan 8.250 nan 0.000 0.442 25 R N 1.316 121.761 120.500 -0.091 0.000 2.081 25 R HA -0.006 4.334 4.340 -0.000 0.000 0.235 25 R C 2.196 178.396 176.300 -0.166 0.000 1.131 25 R CA 1.136 57.174 56.100 -0.103 0.000 0.960 25 R CB -0.616 29.635 30.300 -0.081 0.000 0.856 25 R HN 0.163 nan 8.270 nan 0.000 0.436 26 I N -0.315 120.109 120.570 -0.244 0.000 2.151 26 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 26 I C 1.411 177.165 176.117 -0.604 0.000 1.080 26 I CA 1.508 62.534 61.300 -0.458 0.000 1.339 26 I CB -0.219 37.382 38.000 -0.664 0.000 1.039 26 I HN 0.112 nan 8.210 nan 0.000 0.409 27 F N 0.391 120.160 119.950 -0.303 0.000 2.780 27 F HA -0.015 4.511 4.527 -0.001 0.000 0.299 27 F C 2.170 177.853 175.800 -0.196 0.000 1.146 27 F CA 0.545 58.383 58.000 -0.269 0.000 1.428 27 F CB -0.336 38.475 39.000 -0.316 0.000 1.115 27 F HN 0.044 nan 8.300 nan 0.000 0.583 28 E N -0.551 119.608 120.200 -0.068 0.000 2.435 28 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 28 E C 0.346 176.890 176.600 -0.092 0.000 1.029 28 E CA 0.117 56.477 56.400 -0.067 0.000 0.865 28 E CB 0.057 29.718 29.700 -0.065 0.000 0.833 28 E HN 0.087 nan 8.360 nan 0.000 0.510 29 D N 0.947 121.260 120.400 -0.145 0.000 2.325 29 D HA 0.011 4.651 4.640 -0.000 0.000 0.251 29 D C -1.612 174.598 176.300 -0.151 0.000 1.196 29 D CA -2.327 51.582 54.000 -0.152 0.000 0.866 29 D CB 1.249 41.932 40.800 -0.195 0.000 1.101 29 D HN -0.088 nan 8.370 nan 0.000 0.476 30 P HA -0.037 nan 4.420 nan 0.000 0.230 30 P C 0.803 178.038 177.300 -0.109 0.000 1.158 30 P CA 0.371 63.416 63.100 -0.090 0.000 0.769 30 P CB 0.446 32.108 31.700 -0.063 0.000 0.807 31 S N -1.226 114.392 115.700 -0.136 0.000 2.528 31 S HA 0.017 4.487 4.470 -0.000 0.000 0.219 31 S C 0.856 175.318 174.600 -0.230 0.000 0.985 31 S CA 0.361 58.473 58.200 -0.147 0.000 0.914 31 S CB -0.701 62.425 63.200 -0.124 0.000 0.776 31 S HN 0.218 nan 8.310 nan 0.000 0.526 32 T N 3.020 117.378 114.554 -0.327 0.000 2.829 32 T HA 0.066 4.416 4.350 -0.000 0.000 0.293 32 T C 1.189 175.628 174.700 -0.435 0.000 0.970 32 T CA 0.118 61.870 62.100 -0.579 0.000 1.168 32 T CB 0.743 69.159 68.868 -0.754 0.000 0.911 32 T HN 0.385 nan 8.240 nan 0.000 0.535 33 S N 1.796 117.218 115.700 -0.464 0.000 2.524 33 S HA 0.122 4.592 4.470 -0.000 0.000 0.215 33 S C 0.324 174.958 174.600 0.056 0.000 0.986 33 S CA -0.470 57.647 58.200 -0.138 0.000 0.911 33 S CB -0.172 63.005 63.200 -0.040 0.000 0.805 33 S HN 0.614 nan 8.310 nan 0.000 0.501 34 Y N 2.448 122.816 120.300 0.114 0.000 2.385 34 Y HA 0.549 5.098 4.550 -0.000 0.000 0.346 34 Y C 0.734 176.874 175.900 0.400 0.000 1.270 34 Y CA -1.460 56.797 58.100 0.261 0.000 1.472 34 Y CB 0.261 38.911 38.460 0.317 0.000 1.354 34 Y HN -0.133 nan 8.280 nan 0.000 0.611 35 K N 1.337 122.063 120.400 0.543 0.000 2.206 35 K HA 0.192 4.512 4.320 -0.000 0.000 0.264 35 K C -1.361 175.495 176.600 0.427 0.000 0.967 35 K CA -0.932 55.593 56.287 0.397 0.000 0.844 35 K CB 1.599 34.242 32.500 0.238 0.000 1.099 35 K HN 0.707 nan 8.250 nan 0.000 0.441 36 Y N 1.504 121.741 120.300 -0.105 0.000 2.336 36 Y HA 0.064 4.614 4.550 -0.001 0.000 0.335 36 Y C 0.464 176.296 175.900 -0.114 0.000 1.046 36 Y CA -0.400 57.483 58.100 -0.361 0.000 1.198 36 Y CB 1.008 38.758 38.460 -1.183 0.000 1.182 36 Y HN 0.544 nan 8.280 nan 0.000 0.502 37 S N 7.607 123.000 115.700 -0.512 0.000 2.429 37 S HA 0.299 4.768 4.470 -0.000 0.000 0.292 37 S C -0.186 173.743 174.600 -1.118 0.000 1.183 37 S CA -0.614 57.252 58.200 -0.558 0.000 1.088 37 S CB -1.042 62.061 63.200 -0.161 0.000 1.018 37 S HN 0.602 nan 8.310 nan 0.000 0.511 38 I N 5.083 125.136 120.570 -0.860 0.000 2.436 38 I HA 0.085 4.255 4.170 -0.000 0.000 0.289 38 I C 0.927 176.914 176.117 -0.218 0.000 1.083 38 I CA -0.105 60.816 61.300 -0.632 0.000 1.372 38 I CB 0.790 38.419 38.000 -0.618 0.000 1.408 38 I HN 0.494 nan 8.210 nan 0.000 0.516 39 S N 6.779 122.388 115.700 -0.151 0.000 2.617 39 S HA 0.471 4.941 4.470 -0.000 0.000 0.269 39 S C 0.036 174.870 174.600 0.390 0.000 1.292 39 S CA -0.625 57.689 58.200 0.190 0.000 1.010 39 S CB 0.967 64.360 63.200 0.321 0.000 0.944 39 S HN 0.453 nan 8.310 nan 0.000 0.536 40 M N 1.714 121.595 119.600 0.469 0.000 2.314 40 M HA 0.397 4.877 4.480 -0.000 0.000 0.342 40 M C 0.154 176.674 176.300 0.368 0.000 1.171 40 M CA -0.062 55.513 55.300 0.459 0.000 1.098 40 M CB 1.641 34.541 32.600 0.500 0.000 1.559 40 M HN 0.594 nan 8.290 nan 0.000 0.459 41 T N -0.499 114.093 114.554 0.062 0.000 2.894 41 T HA 0.385 4.735 4.350 -0.000 0.000 0.309 41 T C 0.499 175.103 174.700 -0.160 0.000 1.208 41 T CA -0.537 61.358 62.100 -0.342 0.000 1.016 41 T CB 1.389 69.636 68.868 -1.035 0.000 1.192 41 T HN 0.830 nan 8.240 nan 0.000 0.491 42 T N 0.256 114.634 114.554 -0.293 0.000 3.086 42 T HA 0.220 4.570 4.350 -0.000 0.000 0.250 42 T C 0.815 175.454 174.700 -0.102 0.000 1.074 42 T CA -0.347 61.691 62.100 -0.103 0.000 0.988 42 T CB -0.272 68.546 68.868 -0.084 0.000 0.988 42 T HN 0.765 nan 8.240 nan 0.000 0.530 43 R N 1.244 121.616 120.500 -0.213 0.000 2.738 43 R HA 0.277 4.617 4.340 -0.000 0.000 0.268 43 R C -0.192 176.133 176.300 0.041 0.000 1.062 43 R CA -0.613 55.432 56.100 -0.091 0.000 1.158 43 R CB 0.196 30.439 30.300 -0.094 0.000 1.046 43 R HN 0.029 nan 8.270 nan 0.000 0.493 44 Q N 1.796 121.596 119.800 0.001 0.000 2.337 44 Q HA -0.002 4.338 4.340 -0.000 0.000 0.270 44 Q C 0.043 175.956 176.000 -0.145 0.000 1.002 44 Q CA 0.141 55.906 55.803 -0.063 0.000 0.888 44 Q CB 0.917 29.619 28.738 -0.059 0.000 1.222 44 Q HN 0.677 nan 8.270 nan 0.000 0.400 45 M N 2.898 122.202 119.600 -0.494 0.000 2.249 45 M HA 0.040 4.520 4.480 -0.000 0.000 0.340 45 M C -0.246 175.892 176.300 -0.270 0.000 1.166 45 M CA 0.766 55.600 55.300 -0.777 0.000 1.115 45 M CB 0.467 32.365 32.600 -1.170 0.000 1.606 45 M HN 0.422 nan 8.290 nan 0.000 0.448 46 R N 2.057 122.491 120.500 -0.109 0.000 2.875 46 R HA 0.308 4.648 4.340 -0.000 0.000 0.251 46 R C -0.793 175.497 176.300 -0.017 0.000 1.123 46 R CA -0.949 55.137 56.100 -0.023 0.000 1.064 46 R CB 0.845 31.176 30.300 0.050 0.000 1.205 46 R HN 0.671 nan 8.270 nan 0.000 0.503 47 E N 0.357 120.555 120.200 -0.004 0.000 2.652 47 E HA -0.079 4.271 4.350 -0.000 0.000 0.255 47 E C 0.439 177.049 176.600 0.016 0.000 0.952 47 E CA 1.343 57.743 56.400 0.000 0.000 0.947 47 E CB 0.083 29.785 29.700 0.005 0.000 0.912 47 E HN 0.753 nan 8.360 nan 0.000 0.489 48 G N 3.642 112.449 108.800 0.012 0.000 2.225 48 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 48 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 48 G C 0.021 174.945 174.900 0.040 0.000 0.988 48 G CA 0.354 45.467 45.100 0.022 0.000 0.625 48 G HN 0.610 nan 8.290 nan 0.000 0.527 49 E N -0.304 119.931 120.200 0.058 0.000 2.349 49 E HA 0.545 4.895 4.350 -0.000 0.000 0.265 49 E C -0.336 176.325 176.600 0.102 0.000 1.064 49 E CA -0.371 56.102 56.400 0.120 0.000 0.886 49 E CB 2.084 31.916 29.700 0.220 0.000 1.036 49 E HN 0.162 nan 8.360 nan 0.000 0.413 50 V N 2.075 122.085 119.914 0.161 0.000 2.577 50 V HA 0.065 4.185 4.120 -0.000 0.000 0.303 50 V C -0.439 175.796 176.094 0.234 0.000 1.042 50 V CA -0.986 61.393 62.300 0.132 0.000 0.872 50 V CB 1.888 33.746 31.823 0.058 0.000 0.998 50 V HN 0.632 nan 8.190 nan 0.000 0.423 51 D N 3.265 123.825 120.400 0.268 0.000 2.450 51 D HA 0.376 5.016 4.640 -0.000 0.000 0.247 51 D C 1.201 177.562 176.300 0.102 0.000 1.162 51 D CA 2.084 56.290 54.000 0.344 0.000 0.879 51 D CB 1.110 42.102 40.800 0.320 0.000 1.163 51 D HN 1.043 nan 8.370 nan 0.000 0.472 52 G N 1.853 110.575 108.800 -0.131 0.000 2.175 52 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 52 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 52 G C 0.816 175.470 174.900 -0.411 0.000 0.982 52 G CA 0.338 45.203 45.100 -0.391 0.000 0.641 52 G HN 0.489 nan 8.290 nan 0.000 0.527 53 V N -0.086 119.668 119.914 -0.267 0.000 3.097 53 V HA 0.180 4.300 4.120 -0.000 0.000 0.223 53 V C 2.175 178.128 176.094 -0.236 0.000 1.199 53 V CA 1.953 64.130 62.300 -0.205 0.000 1.260 53 V CB -0.424 31.349 31.823 -0.084 0.000 1.155 53 V HN 0.202 nan 8.190 nan 0.000 0.509 54 D N -1.314 118.999 120.400 -0.144 0.000 2.103 54 D HA -0.010 4.630 4.640 -0.000 0.000 0.199 54 D C -0.222 175.751 176.300 -0.545 0.000 0.978 54 D CA 1.513 55.398 54.000 -0.192 0.000 0.829 54 D CB 0.089 40.943 40.800 0.089 0.000 0.981 54 D HN 0.442 nan 8.370 nan 0.000 0.464 55 Y N -2.121 117.923 120.300 -0.427 0.000 2.625 55 Y HA 0.371 4.920 4.550 -0.001 0.000 0.338 55 Y C -1.202 174.240 175.900 -0.764 0.000 1.123 55 Y CA -1.260 56.435 58.100 -0.674 0.000 1.046 55 Y CB 1.160 38.975 38.460 -1.074 0.000 1.299 55 Y HN -0.291 nan 8.280 nan 0.000 0.464 56 F N 2.474 122.343 119.950 -0.134 0.000 2.404 56 F HA 0.351 4.877 4.527 -0.000 0.000 0.359 56 F C -0.590 175.150 175.800 -0.099 0.000 1.134 56 F CA -0.482 57.481 58.000 -0.062 0.000 1.160 56 F CB -0.185 38.808 39.000 -0.012 0.000 1.186 56 F HN 0.138 nan 8.300 nan 0.000 0.526 57 F N 3.991 124.094 119.950 0.255 0.000 2.438 57 F HA 0.401 4.928 4.527 0.000 0.000 0.356 57 F C 0.496 176.391 175.800 0.158 0.000 1.099 57 F CA -0.315 57.778 58.000 0.156 0.000 1.185 57 F CB 0.624 39.678 39.000 0.091 0.000 1.115 57 F HN 0.209 nan 8.300 nan 0.000 0.526 58 K N 1.337 121.919 120.400 0.303 0.000 2.375 58 K HA 0.371 4.691 4.320 -0.000 0.000 0.249 58 K C -0.238 176.480 176.600 0.197 0.000 0.942 58 K CA -0.735 55.699 56.287 0.244 0.000 0.806 58 K CB 2.010 34.689 32.500 0.299 0.000 1.227 58 K HN 0.696 nan 8.250 nan 0.000 0.430 59 T N -0.778 113.867 114.554 0.153 0.000 2.856 59 T HA 0.160 4.510 4.350 -0.000 0.000 0.306 59 T C 1.327 176.118 174.700 0.152 0.000 1.062 59 T CA -0.344 61.828 62.100 0.120 0.000 1.083 59 T CB 0.756 69.677 68.868 0.088 0.000 0.984 59 T HN 0.447 nan 8.240 nan 0.000 0.542 60 R N 1.225 121.802 120.500 0.128 0.000 2.091 60 R HA -0.107 4.232 4.340 -0.000 0.000 0.238 60 R C 1.771 178.168 176.300 0.162 0.000 1.136 60 R CA 1.665 57.869 56.100 0.173 0.000 0.959 60 R CB -0.687 29.700 30.300 0.144 0.000 0.856 60 R HN 0.705 nan 8.270 nan 0.000 0.437 61 D N 0.927 121.393 120.400 0.110 0.000 2.104 61 D HA -0.118 4.521 4.640 -0.000 0.000 0.194 61 D C 1.888 178.231 176.300 0.072 0.000 0.994 61 D CA 1.632 55.680 54.000 0.079 0.000 0.830 61 D CB -0.250 40.583 40.800 0.055 0.000 0.959 61 D HN 0.226 nan 8.370 nan 0.000 0.452 62 A N 0.238 123.109 122.820 0.085 0.000 1.902 62 A HA -0.158 4.161 4.320 -0.000 0.000 0.217 62 A C 2.178 179.801 177.584 0.064 0.000 1.181 62 A CA 0.972 53.044 52.037 0.059 0.000 0.623 62 A CB -1.063 17.977 19.000 0.066 0.000 0.818 62 A HN 0.249 nan 8.150 nan 0.000 0.443 63 F N 0.709 120.651 119.950 -0.013 0.000 2.102 63 F HA -0.176 4.350 4.527 -0.001 0.000 0.298 63 F C 2.366 178.063 175.800 -0.172 0.000 1.105 63 F CA 2.158 60.127 58.000 -0.051 0.000 1.239 63 F CB -0.050 38.868 39.000 -0.136 0.000 0.991 63 F HN 0.331 nan 8.300 nan 0.000 0.474 64 E N -0.048 120.186 120.200 0.056 0.000 2.150 64 E HA -0.183 4.166 4.350 -0.000 0.000 0.193 64 E C 2.295 178.866 176.600 -0.049 0.000 0.985 64 E CA 0.780 57.149 56.400 -0.051 0.000 0.814 64 E CB -0.321 29.385 29.700 0.009 0.000 0.752 64 E HN 0.502 nan 8.360 nan 0.000 0.466 65 A N 1.067 123.869 122.820 -0.030 0.000 1.933 65 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 65 A C 2.139 179.668 177.584 -0.091 0.000 1.175 65 A CA 0.977 52.986 52.037 -0.047 0.000 0.628 65 A CB -0.459 18.518 19.000 -0.038 0.000 0.814 65 A HN 0.128 nan 8.150 nan 0.000 0.444 66 L N -0.739 120.403 121.223 -0.136 0.000 2.109 66 L HA -0.089 4.250 4.340 -0.000 0.000 0.207 66 L C 2.380 179.149 176.870 -0.168 0.000 1.086 66 L CA 0.789 55.478 54.840 -0.251 0.000 0.760 66 L CB -0.409 41.366 42.059 -0.473 0.000 0.910 66 L HN 0.357 nan 8.230 nan 0.000 0.437 67 I N -0.210 120.324 120.570 -0.060 0.000 2.163 67 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 67 I C 2.549 178.658 176.117 -0.013 0.000 1.085 67 I CA 1.458 62.725 61.300 -0.055 0.000 1.347 67 I CB -0.307 37.489 38.000 -0.339 0.000 1.044 67 I HN 0.194 nan 8.210 nan 0.000 0.408 68 K N 0.342 120.721 120.400 -0.035 0.000 2.097 68 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 68 K C 1.111 177.700 176.600 -0.019 0.000 1.049 68 K CA 1.279 57.560 56.287 -0.011 0.000 0.933 68 K CB -0.184 32.308 32.500 -0.013 0.000 0.717 68 K HN 0.274 nan 8.250 nan 0.000 0.442 69 D N 0.815 121.183 120.400 -0.054 0.000 2.336 69 D HA -0.068 4.572 4.640 -0.000 0.000 0.229 69 D C -0.222 176.037 176.300 -0.068 0.000 1.061 69 D CA 0.495 54.454 54.000 -0.068 0.000 0.875 69 D CB -0.214 40.525 40.800 -0.103 0.000 0.904 69 D HN 0.114 nan 8.370 nan 0.000 0.525 70 D N 0.562 120.943 120.400 -0.032 0.000 2.723 70 D HA -0.176 4.463 4.640 -0.000 0.000 0.236 70 D C 0.265 176.532 176.300 -0.054 0.000 1.138 70 D CA 0.393 54.397 54.000 0.007 0.000 0.676 70 D CB -0.631 40.179 40.800 0.017 0.000 1.069 70 D HN 0.112 nan 8.370 nan 0.000 0.430 71 Q N -0.721 118.965 119.800 -0.190 0.000 2.220 71 Q HA 0.205 4.545 4.340 -0.000 0.000 0.205 71 Q C -0.166 175.502 176.000 -0.554 0.000 0.865 71 Q CA 0.257 55.833 55.803 -0.378 0.000 0.960 71 Q CB 0.256 28.680 28.738 -0.522 0.000 1.097 71 Q HN 0.384 nan 8.270 nan 0.000 0.493 72 F N -0.559 119.382 119.950 -0.015 0.000 2.467 72 F HA 0.343 4.870 4.527 -0.001 0.000 0.336 72 F C 1.399 177.281 175.800 0.136 0.000 1.123 72 F CA -0.845 57.192 58.000 0.061 0.000 0.964 72 F CB 1.126 40.206 39.000 0.133 0.000 1.136 72 F HN -0.177 nan 8.300 nan 0.000 0.447 73 I N 0.554 121.318 120.570 0.324 0.000 2.361 73 I HA -0.125 4.045 4.170 -0.000 0.000 0.251 73 I C 0.639 176.932 176.117 0.294 0.000 1.133 73 I CA 1.412 62.893 61.300 0.301 0.000 1.413 73 I CB 0.066 38.234 38.000 0.280 0.000 1.073 73 I HN 0.478 nan 8.210 nan 0.000 0.424 74 E N 0.384 120.783 120.200 0.332 0.000 2.347 74 E HA 0.230 4.580 4.350 -0.000 0.000 0.285 74 E C -1.829 174.945 176.600 0.291 0.000 0.925 74 E CA -0.632 55.909 56.400 0.235 0.000 0.779 74 E CB 1.665 31.487 29.700 0.204 0.000 1.233 74 E HN 0.144 nan 8.360 nan 0.000 0.414 75 Y N 0.636 121.004 120.300 0.113 0.000 2.571 75 Y HA 0.916 5.465 4.550 -0.000 0.000 0.341 75 Y C -1.484 174.504 175.900 0.147 0.000 1.076 75 Y CA -0.595 57.547 58.100 0.071 0.000 1.029 75 Y CB 1.190 39.571 38.460 -0.133 0.000 1.308 75 Y HN 0.641 nan 8.280 nan 0.000 0.461 76 A N 1.490 124.517 122.820 0.346 0.000 2.593 76 A HA 0.723 5.042 4.320 -0.000 0.000 0.290 76 A C -1.683 176.102 177.584 0.335 0.000 1.126 76 A CA -1.130 51.058 52.037 0.251 0.000 0.695 76 A CB 1.835 20.928 19.000 0.155 0.000 1.290 76 A HN 0.801 nan 8.150 nan 0.000 0.414 77 E N -0.233 120.092 120.200 0.209 0.000 2.179 77 E HA 0.502 4.852 4.350 -0.000 0.000 0.275 77 E C -2.001 174.711 176.600 0.187 0.000 0.945 77 E CA -0.314 56.151 56.400 0.109 0.000 0.792 77 E CB 2.166 31.816 29.700 -0.082 0.000 1.125 77 E HN 0.518 nan 8.360 nan 0.000 0.397 78 Y N 2.016 122.377 120.300 0.102 0.000 2.332 78 Y HA 0.149 4.698 4.550 -0.001 0.000 0.325 78 Y C -0.317 175.627 175.900 0.075 0.000 1.054 78 Y CA -0.889 57.235 58.100 0.039 0.000 1.119 78 Y CB 0.899 39.273 38.460 -0.144 0.000 1.168 78 Y HN 0.323 nan 8.280 nan 0.000 0.439 79 V N 5.823 125.463 119.914 -0.457 0.000 5.578 79 V HA -0.287 3.832 4.120 -0.000 0.000 0.275 79 V C 1.222 177.244 176.094 -0.120 0.000 0.642 79 V CA 1.926 64.039 62.300 -0.312 0.000 0.613 79 V CB -1.937 29.662 31.823 -0.373 0.000 0.301 79 V HN 1.734 nan 8.190 nan 0.000 0.782 80 G N -0.963 107.769 108.800 -0.112 0.000 2.175 80 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 80 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 80 G C -0.080 174.721 174.900 -0.166 0.000 0.982 80 G CA 0.232 45.257 45.100 -0.125 0.000 0.641 80 G HN 0.775 nan 8.290 nan 0.000 0.527 81 N N -0.677 117.951 118.700 -0.120 0.000 2.262 81 N HA 0.566 5.306 4.740 -0.000 0.000 0.295 81 N C -1.100 174.248 175.510 -0.270 0.000 1.161 81 N CA -0.548 52.367 53.050 -0.224 0.000 0.767 81 N CB 1.249 39.625 38.487 -0.185 0.000 1.499 81 N HN 0.038 nan 8.380 nan 0.000 0.476 82 Y N 0.713 120.731 120.300 -0.470 0.000 2.304 82 Y HA 0.308 4.858 4.550 -0.001 0.000 0.327 82 Y C -0.277 175.148 175.900 -0.791 0.000 1.209 82 Y CA 0.310 57.984 58.100 -0.710 0.000 1.299 82 Y CB 0.552 37.990 38.460 -1.703 0.000 1.249 82 Y HN 0.362 nan 8.280 nan 0.000 0.519 83 Y N -0.010 120.232 120.300 -0.096 0.000 2.492 83 Y HA 0.714 5.264 4.550 -0.001 0.000 0.346 83 Y C 0.294 176.366 175.900 0.287 0.000 0.997 83 Y CA -1.119 57.043 58.100 0.103 0.000 1.025 83 Y CB 2.647 41.169 38.460 0.103 0.000 1.263 83 Y HN 0.701 nan 8.280 nan 0.000 0.454 84 G N 0.064 109.176 108.800 0.521 0.000 2.601 84 G HA2 0.461 4.421 3.960 -0.000 0.000 0.291 84 G HA3 0.461 4.421 3.960 -0.000 0.000 0.291 84 G C -1.733 173.444 174.900 0.461 0.000 1.456 84 G CA -0.925 44.398 45.100 0.371 0.000 0.804 84 G HN 0.328 nan 8.290 nan 0.000 0.499 85 T N 3.242 118.075 114.554 0.465 0.000 2.781 85 T HA 0.515 4.864 4.350 -0.000 0.000 0.305 85 T C -2.455 172.463 174.700 0.364 0.000 1.001 85 T CA -0.822 61.486 62.100 0.348 0.000 0.950 85 T CB 1.440 70.438 68.868 0.217 0.000 0.955 85 T HN 0.216 nan 8.240 nan 0.000 0.471 86 P HA 0.063 nan 4.420 nan 0.000 0.268 86 P C 0.967 178.266 177.300 -0.001 0.000 1.204 86 P CA -0.192 62.865 63.100 -0.072 0.000 0.768 86 P CB 0.799 32.422 31.700 -0.130 0.000 0.842 87 V N 3.386 123.261 119.914 -0.065 0.000 2.488 87 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 87 V C 2.159 178.266 176.094 0.021 0.000 1.046 87 V CA 1.759 64.071 62.300 0.021 0.000 1.053 87 V CB -0.678 31.159 31.823 0.023 0.000 0.679 87 V HN 0.564 nan 8.190 nan 0.000 0.458 88 Q N -1.126 118.661 119.800 -0.021 0.000 2.050 88 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 88 Q C 2.194 178.205 176.000 0.018 0.000 0.980 88 Q CA 2.452 58.248 55.803 -0.013 0.000 0.840 88 Q CB -0.443 28.268 28.738 -0.044 0.000 0.898 88 Q HN 0.810 nan 8.270 nan 0.000 0.424 89 Y N 0.358 120.624 120.300 -0.057 0.000 2.128 89 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 89 Y C 1.943 177.835 175.900 -0.014 0.000 1.154 89 Y CA 1.788 59.868 58.100 -0.034 0.000 1.149 89 Y CB -0.325 38.115 38.460 -0.034 0.000 0.976 89 Y HN -0.031 nan 8.280 nan 0.000 0.505 90 V N 0.673 120.597 119.914 0.016 0.000 2.270 90 V HA -0.307 3.813 4.120 -0.000 0.000 0.245 90 V C 2.304 178.341 176.094 -0.095 0.000 1.043 90 V CA 2.352 64.617 62.300 -0.060 0.000 1.014 90 V CB -0.629 31.189 31.823 -0.009 0.000 0.645 90 V HN 0.324 nan 8.190 nan 0.000 0.447 91 K N -0.105 120.283 120.400 -0.020 0.000 2.009 91 K HA -0.218 4.101 4.320 -0.000 0.000 0.210 91 K C 1.956 178.532 176.600 -0.040 0.000 1.049 91 K CA 1.943 58.236 56.287 0.010 0.000 0.929 91 K CB -0.394 32.132 32.500 0.042 0.000 0.714 91 K HN 0.439 nan 8.250 nan 0.000 0.440 92 D N -0.008 120.344 120.400 -0.080 0.000 2.117 92 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 92 D C 1.918 178.149 176.300 -0.116 0.000 0.987 92 D CA 1.339 55.287 54.000 -0.086 0.000 0.829 92 D CB -0.427 40.321 40.800 -0.086 0.000 0.961 92 D HN 0.167 nan 8.370 nan 0.000 0.460 93 T N 0.648 115.057 114.554 -0.240 0.000 2.777 93 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 93 T C 2.141 176.813 174.700 -0.046 0.000 1.040 93 T CA 0.852 62.827 62.100 -0.209 0.000 1.141 93 T CB -0.125 68.429 68.868 -0.524 0.000 0.868 93 T HN 0.131 nan 8.240 nan 0.000 0.444 94 M N 1.098 120.661 119.600 -0.062 0.000 2.117 94 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 94 M C 1.929 178.225 176.300 -0.007 0.000 1.065 94 M CA 1.332 56.625 55.300 -0.013 0.000 1.114 94 M CB -0.406 32.186 32.600 -0.014 0.000 1.361 94 M HN 0.051 nan 8.290 nan 0.000 0.408 95 D N 0.413 120.805 120.400 -0.014 0.000 2.218 95 D HA -0.126 4.514 4.640 -0.000 0.000 0.204 95 D C 1.495 177.781 176.300 -0.024 0.000 0.976 95 D CA 1.110 55.103 54.000 -0.012 0.000 0.853 95 D CB -0.194 40.600 40.800 -0.010 0.000 0.939 95 D HN 0.464 nan 8.370 nan 0.000 0.481 96 E N -0.641 119.545 120.200 -0.023 0.000 2.482 96 E HA 0.134 4.484 4.350 -0.000 0.000 0.196 96 E C 1.174 177.680 176.600 -0.156 0.000 1.047 96 E CA 0.411 56.787 56.400 -0.041 0.000 0.869 96 E CB 0.264 29.997 29.700 0.054 0.000 0.836 96 E HN 0.297 nan 8.360 nan 0.000 0.520 97 G N 1.214 109.943 108.800 -0.120 0.000 2.159 97 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.227 97 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.227 97 G C -0.083 174.722 174.900 -0.159 0.000 0.986 97 G CA -0.306 44.705 45.100 -0.148 0.000 0.651 97 G HN 0.298 nan 8.290 nan 0.000 0.523 98 H N 1.185 120.275 119.070 0.033 0.000 2.467 98 H HA 0.395 4.951 4.556 -0.000 0.000 0.331 98 H C -0.303 175.081 175.328 0.092 0.000 1.120 98 H CA -0.504 55.585 56.048 0.069 0.000 1.270 98 H CB 1.135 30.930 29.762 0.054 0.000 1.466 98 H HN 0.196 nan 8.280 nan 0.000 0.504 99 D N 1.945 122.527 120.400 0.303 0.000 2.382 99 D HA 0.113 4.753 4.640 -0.000 0.000 0.245 99 D C 0.028 176.477 176.300 0.249 0.000 1.120 99 D CA -0.083 54.060 54.000 0.238 0.000 0.890 99 D CB 1.359 42.337 40.800 0.298 0.000 1.201 99 D HN 0.093 nan 8.370 nan 0.000 0.433 100 V N 2.739 122.738 119.914 0.141 0.000 2.459 100 V HA 0.343 4.462 4.120 -0.000 0.000 0.295 100 V C -0.497 175.710 176.094 0.188 0.000 1.029 100 V CA -0.904 61.504 62.300 0.179 0.000 0.874 100 V CB 1.492 33.344 31.823 0.048 0.000 0.985 100 V HN 0.361 nan 8.190 nan 0.000 0.438 101 F N 5.530 125.601 119.950 0.202 0.000 2.427 101 F HA 0.688 5.215 4.527 -0.000 0.000 0.346 101 F C -0.443 175.465 175.800 0.181 0.000 1.120 101 F CA -0.523 57.614 58.000 0.228 0.000 1.033 101 F CB 1.044 40.410 39.000 0.611 0.000 1.126 101 F HN 0.286 nan 8.300 nan 0.000 0.462 102 L N 5.520 126.669 121.223 -0.122 0.000 2.329 102 L HA 0.503 4.843 4.340 -0.000 0.000 0.279 102 L C -0.526 176.339 176.870 -0.009 0.000 1.014 102 L CA -0.777 54.055 54.840 -0.014 0.000 0.814 102 L CB 1.741 43.743 42.059 -0.095 0.000 1.257 102 L HN 0.532 nan 8.230 nan 0.000 0.424 103 E N 6.026 126.377 120.200 0.252 0.000 2.186 103 E HA 0.546 4.896 4.350 -0.000 0.000 0.255 103 E C -1.502 175.185 176.600 0.145 0.000 0.881 103 E CA -0.411 56.130 56.400 0.234 0.000 0.752 103 E CB 1.621 31.562 29.700 0.402 0.000 1.176 103 E HN 0.679 nan 8.360 nan 0.000 0.421 104 I N 0.433 121.049 120.570 0.076 0.000 3.102 104 I HA 0.542 4.712 4.170 -0.000 0.000 0.310 104 I C -0.431 175.693 176.117 0.012 0.000 1.246 104 I CA -1.238 60.094 61.300 0.055 0.000 0.979 104 I CB 1.852 39.907 38.000 0.092 0.000 1.267 104 I HN 0.222 nan 8.210 nan 0.000 0.451 105 E N 2.385 122.561 120.200 -0.040 0.000 2.376 105 E HA 0.245 4.595 4.350 -0.000 0.000 0.254 105 E C 0.885 177.525 176.600 0.067 0.000 1.213 105 E CA -0.140 56.234 56.400 -0.043 0.000 0.945 105 E CB 0.517 30.125 29.700 -0.152 0.000 1.057 105 E HN 0.614 nan 8.360 nan 0.000 0.479 106 V N -1.812 118.160 119.914 0.097 0.000 2.515 106 V HA -0.175 3.945 4.120 -0.000 0.000 0.250 106 V C 1.557 177.743 176.094 0.153 0.000 1.058 106 V CA 1.660 64.070 62.300 0.184 0.000 1.064 106 V CB -0.778 31.171 31.823 0.211 0.000 0.675 106 V HN 0.549 nan 8.190 nan 0.000 0.461 107 E N 1.853 122.116 120.200 0.106 0.000 2.072 107 E HA -0.032 4.317 4.350 -0.000 0.000 0.190 107 E C 2.379 179.017 176.600 0.063 0.000 0.982 107 E CA 1.542 57.987 56.400 0.074 0.000 0.803 107 E CB -0.942 28.794 29.700 0.060 0.000 0.755 107 E HN 0.664 nan 8.360 nan 0.000 0.453 108 G N 1.546 110.393 108.800 0.078 0.000 2.418 108 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 108 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 108 G C 1.780 176.751 174.900 0.118 0.000 1.158 108 G CA 1.381 46.532 45.100 0.087 0.000 0.771 108 G HN 0.387 nan 8.290 nan 0.000 0.545 109 A N 0.987 123.899 122.820 0.152 0.000 1.948 109 A HA -0.096 4.223 4.320 -0.000 0.000 0.220 109 A C 2.301 179.951 177.584 0.109 0.000 1.177 109 A CA 2.100 54.264 52.037 0.211 0.000 0.636 109 A CB -0.399 18.778 19.000 0.296 0.000 0.815 109 A HN 0.413 nan 8.150 nan 0.000 0.449 110 K N -0.659 119.764 120.400 0.039 0.000 2.063 110 K HA -0.208 4.111 4.320 -0.000 0.000 0.208 110 K C 2.297 178.889 176.600 -0.013 0.000 1.048 110 K CA 1.765 58.028 56.287 -0.039 0.000 0.928 110 K CB -0.225 32.265 32.500 -0.017 0.000 0.713 110 K HN 0.648 nan 8.250 nan 0.000 0.442 111 Q N 0.320 120.141 119.800 0.034 0.000 2.124 111 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 111 Q C 2.155 178.236 176.000 0.135 0.000 0.977 111 Q CA 1.227 57.063 55.803 0.055 0.000 0.850 111 Q CB -0.012 28.748 28.738 0.038 0.000 0.901 111 Q HN 0.101 nan 8.270 nan 0.000 0.429 112 V N 0.692 120.730 119.914 0.206 0.000 2.358 112 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 112 V C 2.258 178.615 176.094 0.437 0.000 1.047 112 V CA 1.986 64.501 62.300 0.359 0.000 1.035 112 V CB -0.516 31.512 31.823 0.342 0.000 0.658 112 V HN 0.263 nan 8.190 nan 0.000 0.452 113 R N 0.715 121.339 120.500 0.207 0.000 2.091 113 R HA -0.187 4.152 4.340 -0.000 0.000 0.238 113 R C 2.250 178.555 176.300 0.008 0.000 1.136 113 R CA 1.767 57.810 56.100 -0.095 0.000 0.959 113 R CB -0.322 29.627 30.300 -0.584 0.000 0.856 113 R HN 0.475 nan 8.270 nan 0.000 0.437 114 K N -0.081 120.323 120.400 0.008 0.000 2.057 114 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 114 K C 2.045 178.643 176.600 -0.004 0.000 1.049 114 K CA 1.851 58.134 56.287 -0.007 0.000 0.931 114 K CB -0.011 32.484 32.500 -0.008 0.000 0.714 114 K HN 0.182 nan 8.250 nan 0.000 0.440 115 K N -0.486 119.939 120.400 0.042 0.000 2.211 115 K HA 0.039 4.359 4.320 -0.000 0.000 0.201 115 K C 0.084 176.465 176.600 -0.364 0.000 1.052 115 K CA 0.623 56.834 56.287 -0.127 0.000 0.973 115 K CB 0.344 32.819 32.500 -0.042 0.000 0.766 115 K HN -0.009 nan 8.250 nan 0.000 0.466 116 F N 1.333 121.337 119.950 0.091 0.000 2.531 116 F HA 0.231 4.758 4.527 -0.000 0.000 0.333 116 F C -1.896 173.998 175.800 0.157 0.000 1.292 116 F CA -2.093 55.971 58.000 0.107 0.000 1.184 116 F CB 1.441 40.502 39.000 0.102 0.000 1.426 116 F HN -0.105 nan 8.300 nan 0.000 0.559 117 P HA -0.116 nan 4.420 nan 0.000 0.225 117 P C 0.285 177.679 177.300 0.156 0.000 1.148 117 P CA 1.338 64.504 63.100 0.109 0.000 0.779 117 P CB 0.437 32.151 31.700 0.022 0.000 0.780 118 D N -0.996 119.517 120.400 0.189 0.000 2.431 118 D HA 0.213 4.853 4.640 -0.000 0.000 0.213 118 D C 1.010 177.411 176.300 0.167 0.000 1.130 118 D CA -0.125 53.966 54.000 0.151 0.000 0.834 118 D CB 0.420 41.275 40.800 0.092 0.000 0.985 118 D HN 0.088 nan 8.370 nan 0.000 0.504 119 A N 0.724 123.687 122.820 0.238 0.000 2.346 119 A HA 0.282 4.602 4.320 -0.000 0.000 0.255 119 A C 0.012 177.574 177.584 -0.036 0.000 1.113 119 A CA -0.267 51.779 52.037 0.015 0.000 0.798 119 A CB 0.319 19.207 19.000 -0.187 0.000 1.073 119 A HN 0.189 nan 8.150 nan 0.000 0.502 120 L N 0.692 121.751 121.223 -0.273 0.000 2.255 120 L HA 0.587 4.927 4.340 -0.000 0.000 0.289 120 L C -1.460 175.221 176.870 -0.316 0.000 1.046 120 L CA 0.015 54.771 54.840 -0.140 0.000 0.816 120 L CB -0.467 41.516 42.059 -0.127 0.000 1.197 120 L HN 0.404 nan 8.230 nan 0.000 0.427 121 F N 6.253 126.247 119.950 0.074 0.000 2.388 121 F HA 0.520 5.047 4.527 -0.000 0.000 0.358 121 F C 0.093 176.100 175.800 0.344 0.000 1.122 121 F CA -0.432 57.636 58.000 0.114 0.000 1.056 121 F CB 1.070 40.013 39.000 -0.095 0.000 1.155 121 F HN 0.259 nan 8.300 nan 0.000 0.461 122 I N 4.287 125.128 120.570 0.453 0.000 2.362 122 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 122 I C -0.919 175.408 176.117 0.350 0.000 0.994 122 I CA -0.756 60.777 61.300 0.388 0.000 1.158 122 I CB 1.526 39.628 38.000 0.170 0.000 1.315 122 I HN 0.436 nan 8.210 nan 0.000 0.451 123 F N 7.630 127.610 119.950 0.050 0.000 2.391 123 F HA 0.425 4.952 4.527 -0.000 0.000 0.359 123 F C -0.473 175.255 175.800 -0.121 0.000 1.122 123 F CA -0.695 57.113 58.000 -0.320 0.000 1.120 123 F CB 0.961 39.585 39.000 -0.627 0.000 1.142 123 F HN 0.298 nan 8.300 nan 0.000 0.483 124 L N 6.783 127.715 121.223 -0.484 0.000 2.278 124 L HA 0.615 4.955 4.340 -0.000 0.000 0.287 124 L C -0.357 176.231 176.870 -0.470 0.000 1.072 124 L CA 0.028 54.681 54.840 -0.313 0.000 0.819 124 L CB 0.242 42.175 42.059 -0.210 0.000 1.176 124 L HN 0.692 nan 8.230 nan 0.000 0.435 125 A N 7.568 130.313 122.820 -0.124 0.000 2.320 125 A HA 0.891 5.210 4.320 -0.000 0.000 0.334 125 A C -2.609 174.976 177.584 0.001 0.000 1.147 125 A CA -1.578 50.469 52.037 0.017 0.000 0.820 125 A CB 0.548 19.689 19.000 0.234 0.000 1.218 125 A HN 0.582 nan 8.150 nan 0.000 0.482 126 P HA 0.215 nan 4.420 nan 0.000 0.274 126 P C -2.172 175.144 177.300 0.027 0.000 1.231 126 P CA -1.253 61.854 63.100 0.012 0.000 0.790 126 P CB 0.421 32.132 31.700 0.018 0.000 0.951 127 P HA -0.063 nan 4.420 nan 0.000 0.234 127 P C 0.629 177.943 177.300 0.022 0.000 1.167 127 P CA 0.657 63.770 63.100 0.021 0.000 0.763 127 P CB -0.136 31.572 31.700 0.014 0.000 0.835 154 A N 0.509 123.335 122.820 0.009 0.000 2.610 154 A HA -0.287 4.033 4.320 -0.000 0.000 0.299 154 A C 0.508 178.098 177.584 0.011 0.000 1.487 154 A CA 1.673 53.718 52.037 0.014 0.000 0.743 154 A CB -1.644 17.367 19.000 0.019 0.000 1.070 154 A HN 0.374 nan 8.150 nan 0.000 0.439 155 R N -0.115 120.387 120.500 0.003 0.000 2.313 155 R HA 0.084 4.424 4.340 -0.000 0.000 0.199 155 R C 1.830 178.124 176.300 -0.010 0.000 0.958 155 R CA 0.844 56.941 56.100 -0.006 0.000 1.047 155 R CB 0.015 30.310 30.300 -0.009 0.000 0.955 155 R HN 0.524 nan 8.270 nan 0.000 0.481 156 K N 1.302 121.703 120.400 0.002 0.000 2.209 156 K HA -0.136 4.183 4.320 -0.000 0.000 0.204 156 K C 1.377 177.982 176.600 0.007 0.000 1.048 156 K CA 1.226 57.517 56.287 0.007 0.000 0.940 156 K CB 0.118 32.631 32.500 0.022 0.000 0.729 156 K HN 0.437 nan 8.250 nan 0.000 0.451 157 E N 0.401 120.611 120.200 0.017 0.000 2.150 157 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 157 E C 1.922 178.458 176.600 -0.107 0.000 0.985 157 E CA 0.696 57.115 56.400 0.032 0.000 0.814 157 E CB 0.103 29.854 29.700 0.085 0.000 0.752 157 E HN -0.012 nan 8.360 nan 0.000 0.466 158 V N 1.021 120.879 119.914 -0.094 0.000 2.591 158 V HA -0.155 3.965 4.120 -0.000 0.000 0.249 158 V C 2.162 178.168 176.094 -0.147 0.000 1.053 158 V CA 1.448 63.665 62.300 -0.140 0.000 1.068 158 V CB -0.165 31.611 31.823 -0.078 0.000 0.689 158 V HN 0.127 nan 8.190 nan 0.000 0.462 159 E N 0.115 120.260 120.200 -0.092 0.000 2.150 159 E HA -0.170 4.179 4.350 -0.000 0.000 0.193 159 E C 2.115 178.669 176.600 -0.077 0.000 0.985 159 E CA 1.322 57.680 56.400 -0.069 0.000 0.814 159 E CB -0.301 29.379 29.700 -0.032 0.000 0.752 159 E HN 0.482 nan 8.360 nan 0.000 0.466 160 M N -0.780 118.763 119.600 -0.096 0.000 2.159 160 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 160 M C 1.935 178.089 176.300 -0.244 0.000 1.063 160 M CA 1.314 56.579 55.300 -0.058 0.000 1.110 160 M CB -0.010 32.624 32.600 0.057 0.000 1.374 160 M HN 0.205 nan 8.290 nan 0.000 0.411 161 M N -0.779 118.449 119.600 -0.620 0.000 2.394 161 M HA -0.189 4.291 4.480 -0.000 0.000 0.264 161 M C 1.758 177.972 176.300 -0.143 0.000 1.073 161 M CA 0.977 55.821 55.300 -0.760 0.000 1.111 161 M CB -0.605 31.565 32.600 -0.717 0.000 1.401 161 M HN 0.402 nan 8.290 nan 0.000 0.448 162 N N 0.851 119.493 118.700 -0.095 0.000 2.132 162 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 162 N C 0.903 176.392 175.510 -0.035 0.000 1.015 162 N CA 1.123 54.138 53.050 -0.059 0.000 0.864 162 N CB 0.213 38.666 38.487 -0.058 0.000 1.006 162 N HN 0.257 nan 8.380 nan 0.000 0.430 163 L N 0.493 121.705 121.223 -0.019 0.000 2.769 163 L HA 0.239 4.579 4.340 -0.000 0.000 0.240 163 L C -0.205 176.538 176.870 -0.212 0.000 1.163 163 L CA -0.026 54.733 54.840 -0.135 0.000 0.962 163 L CB -1.269 40.661 42.059 -0.214 0.000 1.258 163 L HN 0.069 nan 8.230 nan 0.000 0.513 164 Y N 0.382 120.628 120.300 -0.091 0.000 2.299 164 Y HA 0.065 4.615 4.550 -0.000 0.000 0.335 164 Y C 1.711 177.604 175.900 -0.013 0.000 1.287 164 Y CA -0.038 58.073 58.100 0.018 0.000 1.424 164 Y CB 1.037 39.571 38.460 0.123 0.000 1.326 164 Y HN 0.041 nan 8.280 nan 0.000 0.567 165 D N -0.235 120.280 120.400 0.193 0.000 2.262 165 D HA -0.007 4.632 4.640 -0.000 0.000 0.212 165 D C -0.726 175.348 176.300 -0.376 0.000 0.964 165 D CA 1.247 55.191 54.000 -0.093 0.000 0.875 165 D CB 0.301 41.101 40.800 0.000 0.000 0.996 165 D HN 0.354 nan 8.370 nan 0.000 0.497 166 Y N -0.615 119.806 120.300 0.201 0.000 2.562 166 Y HA 0.444 4.994 4.550 -0.000 0.000 0.345 166 Y C -0.448 175.558 175.900 0.178 0.000 1.045 166 Y CA -1.072 57.119 58.100 0.151 0.000 1.028 166 Y CB 2.260 40.792 38.460 0.120 0.000 1.297 166 Y HN -0.428 nan 8.280 nan 0.000 0.463 167 V N 2.929 123.022 119.914 0.299 0.000 2.531 167 V HA 0.586 4.705 4.120 -0.000 0.000 0.301 167 V C -1.029 175.182 176.094 0.193 0.000 1.034 167 V CA -0.840 61.605 62.300 0.241 0.000 0.865 167 V CB 1.708 33.630 31.823 0.165 0.000 0.995 167 V HN 0.522 nan 8.190 nan 0.000 0.424 168 V N 5.314 125.326 119.914 0.162 0.000 2.444 168 V HA 0.415 4.534 4.120 -0.000 0.000 0.294 168 V C -0.082 176.056 176.094 0.072 0.000 1.022 168 V CA -0.695 61.666 62.300 0.100 0.000 0.850 168 V CB 2.101 33.970 31.823 0.077 0.000 0.992 168 V HN 0.628 nan 8.190 nan 0.000 0.426 169 V N 3.989 123.940 119.914 0.061 0.000 2.530 169 V HA 0.181 4.301 4.120 -0.000 0.000 0.282 169 V C 0.814 176.920 176.094 0.020 0.000 1.048 169 V CA -0.355 61.971 62.300 0.042 0.000 0.997 169 V CB 1.239 33.087 31.823 0.043 0.000 0.987 169 V HN 0.886 nan 8.190 nan 0.000 0.477 170 N N 3.564 122.266 118.700 0.004 0.000 3.245 170 N HA 0.016 4.756 4.740 -0.000 0.000 0.296 170 N C 0.932 176.443 175.510 0.001 0.000 1.254 170 N CA -0.269 52.778 53.050 -0.004 0.000 1.190 170 N CB 0.144 38.619 38.487 -0.020 0.000 1.460 170 N HN 0.767 nan 8.380 nan 0.000 0.538 171 D N -0.088 120.317 120.400 0.007 0.000 2.091 171 D HA -0.071 4.568 4.640 -0.000 0.000 0.199 171 D C -0.289 176.013 176.300 0.002 0.000 0.980 171 D CA 1.339 55.343 54.000 0.007 0.000 0.831 171 D CB -0.027 40.779 40.800 0.010 0.000 0.987 171 D HN 0.436 nan 8.370 nan 0.000 0.460 172 E N -0.820 119.380 120.200 0.001 0.000 2.314 172 E HA 0.327 4.677 4.350 -0.000 0.000 0.272 172 E C 0.521 177.117 176.600 -0.007 0.000 0.884 172 E CA -0.601 55.797 56.400 -0.004 0.000 0.753 172 E CB 3.192 32.890 29.700 -0.004 0.000 1.213 172 E HN -0.219 nan 8.360 nan 0.000 0.432 173 V N 1.797 121.704 119.914 -0.011 0.000 2.332 173 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 173 V C 2.056 178.138 176.094 -0.021 0.000 1.055 173 V CA 2.208 64.499 62.300 -0.016 0.000 1.038 173 V CB -0.333 31.478 31.823 -0.021 0.000 0.651 173 V HN 0.690 nan 8.190 nan 0.000 0.450 174 E N 0.327 120.514 120.200 -0.022 0.000 2.110 174 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 174 E C 2.037 178.626 176.600 -0.020 0.000 0.988 174 E CA 1.344 57.729 56.400 -0.026 0.000 0.804 174 E CB -0.318 29.368 29.700 -0.025 0.000 0.745 174 E HN 0.569 nan 8.360 nan 0.000 0.458 175 L N -0.388 120.828 121.223 -0.011 0.000 2.056 175 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 175 L C 2.499 179.370 176.870 0.001 0.000 1.078 175 L CA 1.019 55.857 54.840 -0.004 0.000 0.749 175 L CB -0.641 41.418 42.059 0.001 0.000 0.901 175 L HN 0.194 nan 8.230 nan 0.000 0.433 176 A N 0.418 123.239 122.820 0.002 0.000 1.908 176 A HA -0.272 4.047 4.320 -0.000 0.000 0.218 176 A C 2.418 180.009 177.584 0.011 0.000 1.181 176 A CA 2.119 54.162 52.037 0.010 0.000 0.627 176 A CB -0.508 18.497 19.000 0.008 0.000 0.818 176 A HN 0.363 nan 8.150 nan 0.000 0.445 177 K N -0.500 119.896 120.400 -0.006 0.000 2.032 177 K HA -0.228 4.091 4.320 -0.000 0.000 0.209 177 K C 1.702 178.295 176.600 -0.012 0.000 1.048 177 K CA 1.781 58.056 56.287 -0.020 0.000 0.927 177 K CB -0.286 32.180 32.500 -0.057 0.000 0.712 177 K HN 0.411 nan 8.250 nan 0.000 0.441 178 N N 0.951 119.642 118.700 -0.015 0.000 2.120 178 N HA -0.120 4.619 4.740 -0.000 0.000 0.188 178 N C 1.829 177.339 175.510 -0.000 0.000 1.024 178 N CA 1.148 54.190 53.050 -0.012 0.000 0.852 178 N CB -0.217 38.261 38.487 -0.014 0.000 1.003 178 N HN 0.264 nan 8.380 nan 0.000 0.424 179 R N 0.506 121.009 120.500 0.005 0.000 2.073 179 R HA 0.014 4.354 4.340 -0.000 0.000 0.234 179 R C 2.267 178.563 176.300 -0.007 0.000 1.134 179 R CA 0.969 57.071 56.100 0.004 0.000 0.952 179 R CB -0.382 29.928 30.300 0.017 0.000 0.850 179 R HN 0.239 nan 8.270 nan 0.000 0.433 180 I N 0.950 121.531 120.570 0.019 0.000 2.226 180 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 180 I C 2.418 178.565 176.117 0.050 0.000 1.100 180 I CA 1.460 62.783 61.300 0.037 0.000 1.374 180 I CB -0.292 37.778 38.000 0.117 0.000 1.057 180 I HN 0.249 nan 8.210 nan 0.000 0.413 181 Q N -0.355 119.488 119.800 0.073 0.000 2.084 181 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 181 Q C 2.515 178.550 176.000 0.057 0.000 0.978 181 Q CA 1.790 57.656 55.803 0.106 0.000 0.844 181 Q CB -0.260 28.505 28.738 0.045 0.000 0.898 181 Q HN 0.575 nan 8.270 nan 0.000 0.426 182 C N 0.040 119.344 119.300 0.008 0.000 2.440 182 C HA -0.078 4.381 4.460 -0.000 0.000 0.278 182 C C 2.499 177.453 174.990 -0.059 0.000 1.295 182 C CA 0.277 59.288 59.018 -0.012 0.000 1.738 182 C CB -0.735 26.996 27.740 -0.015 0.000 1.987 182 C HN 0.482 nan 8.230 nan 0.000 0.492 183 I N 0.362 120.849 120.570 -0.139 0.000 2.163 183 I HA -0.189 3.980 4.170 -0.000 0.000 0.243 183 I C 2.392 178.380 176.117 -0.215 0.000 1.085 183 I CA 1.517 62.617 61.300 -0.333 0.000 1.347 183 I CB -0.416 37.263 38.000 -0.534 0.000 1.044 183 I HN 0.133 nan 8.210 nan 0.000 0.408 184 V N 0.520 120.378 119.914 -0.093 0.000 2.358 184 V HA -0.261 3.858 4.120 -0.000 0.000 0.246 184 V C 2.476 178.643 176.094 0.122 0.000 1.047 184 V CA 2.042 64.330 62.300 -0.020 0.000 1.035 184 V CB -0.618 31.201 31.823 -0.006 0.000 0.658 184 V HN 0.434 nan 8.190 nan 0.000 0.452 185 E N 1.151 121.428 120.200 0.127 0.000 2.085 185 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 185 E C 2.108 178.774 176.600 0.111 0.000 0.994 185 E CA 1.833 58.319 56.400 0.143 0.000 0.801 185 E CB -0.488 29.259 29.700 0.079 0.000 0.743 185 E HN 0.503 nan 8.360 nan 0.000 0.453 186 A N 0.801 123.646 122.820 0.042 0.000 1.933 186 A HA -0.171 4.148 4.320 -0.000 0.000 0.218 186 A C 2.091 179.698 177.584 0.037 0.000 1.175 186 A CA 1.596 53.653 52.037 0.035 0.000 0.628 186 A CB -0.573 18.432 19.000 0.009 0.000 0.814 186 A HN 0.232 nan 8.150 nan 0.000 0.444 187 E N -0.275 119.921 120.200 -0.006 0.000 2.153 187 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 187 E C 1.734 178.277 176.600 -0.094 0.000 0.988 187 E CA 1.007 57.377 56.400 -0.049 0.000 0.811 187 E CB -0.480 29.152 29.700 -0.114 0.000 0.746 187 E HN 0.723 nan 8.360 nan 0.000 0.466 188 H N -0.118 118.958 119.070 0.011 0.000 2.457 188 H HA 0.008 4.564 4.556 -0.000 0.000 0.294 188 H C 1.923 177.254 175.328 0.005 0.000 1.064 188 H CA 0.732 56.785 56.048 0.008 0.000 1.330 188 H CB 0.219 29.991 29.762 0.017 0.000 1.395 188 H HN 0.124 nan 8.280 nan 0.000 0.541 189 L N 0.474 121.766 121.223 0.115 0.000 2.592 189 L HA 0.051 4.390 4.340 -0.000 0.000 0.227 189 L C 0.788 177.691 176.870 0.056 0.000 1.127 189 L CA 0.056 54.943 54.840 0.079 0.000 0.884 189 L CB 0.150 42.253 42.059 0.074 0.000 1.065 189 L HN -0.098 nan 8.230 nan 0.000 0.457 190 K N 1.233 121.660 120.400 0.044 0.000 2.484 190 K HA -0.056 4.264 4.320 -0.000 0.000 0.280 190 K C 1.107 177.726 176.600 0.032 0.000 1.013 190 K CA -0.086 56.224 56.287 0.038 0.000 1.029 190 K CB 0.850 33.368 32.500 0.029 0.000 0.902 190 K HN 0.061 nan 8.250 nan 0.000 0.481 191 R N 3.408 123.931 120.500 0.038 0.000 2.091 191 R HA -0.205 4.135 4.340 -0.000 0.000 0.238 191 R C 0.973 177.291 176.300 0.030 0.000 1.136 191 R CA 1.938 58.063 56.100 0.041 0.000 0.959 191 R CB 0.023 30.350 30.300 0.046 0.000 0.856 191 R HN 0.631 nan 8.270 nan 0.000 0.437 192 E N 0.059 120.272 120.200 0.023 0.000 2.049 192 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 192 E C 2.136 178.738 176.600 0.003 0.000 1.007 192 E CA 1.928 58.337 56.400 0.015 0.000 0.809 192 E CB -0.278 29.431 29.700 0.014 0.000 0.749 192 E HN 0.304 nan 8.360 nan 0.000 0.450 193 R N 0.303 120.800 120.500 -0.005 0.000 2.073 193 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 193 R C 2.145 178.414 176.300 -0.051 0.000 1.134 193 R CA 1.430 57.517 56.100 -0.022 0.000 0.952 193 R CB -0.247 30.039 30.300 -0.023 0.000 0.850 193 R HN 0.084 nan 8.270 nan 0.000 0.433 194 V N 1.093 120.976 119.914 -0.050 0.000 2.358 194 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 194 V C 2.292 178.304 176.094 -0.138 0.000 1.047 194 V CA 2.143 64.365 62.300 -0.130 0.000 1.035 194 V CB -0.591 31.206 31.823 -0.043 0.000 0.658 194 V HN 0.473 nan 8.190 nan 0.000 0.452 195 E N 0.257 120.458 120.200 0.001 0.000 2.058 195 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 195 E C 2.266 178.884 176.600 0.031 0.000 0.997 195 E CA 1.513 57.951 56.400 0.063 0.000 0.801 195 E CB -0.255 29.481 29.700 0.060 0.000 0.746 195 E HN 0.568 nan 8.360 nan 0.000 0.450 196 A N 1.269 124.085 122.820 -0.007 0.000 1.908 196 A HA -0.262 4.057 4.320 -0.000 0.000 0.218 196 A C 2.087 179.652 177.584 -0.031 0.000 1.181 196 A CA 1.930 53.961 52.037 -0.010 0.000 0.627 196 A CB -0.528 18.464 19.000 -0.014 0.000 0.818 196 A HN 0.207 nan 8.150 nan 0.000 0.445 197 K N -1.726 118.609 120.400 -0.107 0.000 2.032 197 K HA -0.199 4.120 4.320 -0.000 0.000 0.209 197 K C 1.818 178.359 176.600 -0.099 0.000 1.048 197 K CA 1.927 58.114 56.287 -0.167 0.000 0.927 197 K CB -0.346 31.954 32.500 -0.333 0.000 0.712 197 K HN 0.510 nan 8.250 nan 0.000 0.441 198 Y N 0.905 121.214 120.300 0.015 0.000 2.314 198 Y HA -0.101 4.448 4.550 -0.000 0.000 0.293 198 Y C 2.277 178.183 175.900 0.010 0.000 1.129 198 Y CA 1.401 59.509 58.100 0.012 0.000 1.201 198 Y CB -0.343 38.124 38.460 0.013 0.000 0.999 198 Y HN 0.197 nan 8.280 nan 0.000 0.541 199 R N 0.715 121.305 120.500 0.150 0.000 2.119 199 R HA -0.088 4.251 4.340 -0.000 0.000 0.222 199 R C 2.103 178.440 176.300 0.061 0.000 1.088 199 R CA 1.453 57.606 56.100 0.089 0.000 0.984 199 R CB -0.490 29.849 30.300 0.065 0.000 0.884 199 R HN 0.207 nan 8.270 nan 0.000 0.447 200 K N 1.317 121.745 120.400 0.047 0.000 2.032 200 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 200 K C 2.252 178.877 176.600 0.042 0.000 1.048 200 K CA 1.865 58.171 56.287 0.031 0.000 0.927 200 K CB -0.173 32.335 32.500 0.013 0.000 0.712 200 K HN 0.262 nan 8.250 nan 0.000 0.441 201 M N 1.704 121.343 119.600 0.065 0.000 2.080 201 M HA -0.163 4.317 4.480 -0.000 0.000 0.260 201 M C 2.067 178.403 176.300 0.061 0.000 1.068 201 M CA 1.837 57.183 55.300 0.076 0.000 1.109 201 M CB -0.357 32.325 32.600 0.136 0.000 1.342 201 M HN 0.413 nan 8.290 nan 0.000 0.405 202 I N 0.011 120.620 120.570 0.065 0.000 2.546 202 I HA -0.185 3.985 4.170 -0.000 0.000 0.255 202 I C 1.804 177.939 176.117 0.030 0.000 1.163 202 I CA 1.387 62.712 61.300 0.041 0.000 1.457 202 I CB -1.140 36.882 38.000 0.036 0.000 1.092 202 I HN 0.386 nan 8.210 nan 0.000 0.434 203 L N 1.019 122.260 121.223 0.031 0.000 2.217 203 L HA -0.074 4.265 4.340 -0.000 0.000 0.211 203 L C 2.555 179.436 176.870 0.018 0.000 1.107 203 L CA 1.129 55.982 54.840 0.022 0.000 0.783 203 L CB -0.394 41.677 42.059 0.021 0.000 0.919 203 L HN 0.226 nan 8.230 nan 0.000 0.442 204 E N -0.294 119.919 120.200 0.021 0.000 2.285 204 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 204 E C 1.927 178.536 176.600 0.016 0.000 0.997 204 E CA 0.811 57.222 56.400 0.017 0.000 0.845 204 E CB 0.036 29.747 29.700 0.019 0.000 0.782 204 E HN 0.458 nan 8.360 nan 0.000 0.491 205 A N 0.759 123.590 122.820 0.018 0.000 2.308 205 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 205 A C 0.980 178.571 177.584 0.012 0.000 1.216 205 A CA -0.136 51.910 52.037 0.015 0.000 0.864 205 A CB 0.132 19.142 19.000 0.017 0.000 0.902 205 A HN -0.049 nan 8.150 nan 0.000 0.499 206 K N 0.000 120.407 120.400 0.012 0.000 2.780 206 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 206 K CA 0.000 56.293 56.287 0.010 0.000 0.838 206 K CB 0.000 32.506 32.500 0.010 0.000 1.064 206 K HN 0.000 nan 8.250 nan 0.000 0.543