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 1nks_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKIGIVTGIP GVGKSTVLAK VKEILDNQGI NNKIINYGDF MLATALKLGY DATA SEQUENCE AKDRDEMRKL SVEKQKKLQI DAAKGIAEEA RAGGEGYLFI DTHAVIRTPS DATA SEQUENCE GYLPGLPSYV ITEINPSVIF LLEADPKIIL SRQKRDTTRN RNDYSDESVI DATA SEQUENCE LETINFARYA ATASAVLAGS TVKVIVNVEG DPSIAANEII RSMK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 K N 3.303 123.725 120.400 0.036 0.000 2.297 2 K HA 0.553 4.873 4.320 -0.000 0.000 0.286 2 K C -1.199 175.374 176.600 -0.045 0.000 1.053 2 K CA -0.113 56.204 56.287 0.051 0.000 0.940 2 K CB 0.545 33.158 32.500 0.188 0.000 1.019 2 K HN 0.549 nan 8.250 nan 0.000 0.475 3 I N 2.173 122.696 120.570 -0.078 0.000 2.336 3 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 3 I C 0.604 176.648 176.117 -0.122 0.000 0.991 3 I CA -0.769 60.458 61.300 -0.121 0.000 1.227 3 I CB 1.733 39.694 38.000 -0.065 0.000 1.366 3 I HN 0.561 nan 8.210 nan 0.000 0.466 4 G N 7.210 115.911 108.800 -0.164 0.000 2.557 4 G HA2 0.662 4.622 3.960 -0.000 0.000 0.310 4 G HA3 0.662 4.622 3.960 -0.000 0.000 0.310 4 G C -0.733 174.282 174.900 0.191 0.000 1.328 4 G CA -0.450 44.687 45.100 0.062 0.000 0.945 4 G HN 0.513 nan 8.290 nan 0.000 0.494 5 I N 2.480 123.163 120.570 0.189 0.000 2.315 5 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 5 I C -0.179 176.122 176.117 0.307 0.000 1.006 5 I CA -0.702 60.703 61.300 0.174 0.000 1.265 5 I CB 1.801 39.835 38.000 0.057 0.000 1.387 5 I HN 0.009 nan 8.210 nan 0.000 0.475 6 V N 5.843 125.898 119.914 0.234 0.000 2.370 6 V HA 0.392 4.512 4.120 -0.000 0.000 0.279 6 V C 0.416 176.542 176.094 0.053 0.000 1.029 6 V CA -0.323 62.080 62.300 0.170 0.000 0.870 6 V CB 1.367 33.210 31.823 0.034 0.000 0.984 6 V HN 0.881 nan 8.190 nan 0.000 0.451 7 T N 1.488 116.070 114.554 0.047 0.000 2.916 7 T HA 0.966 5.316 4.350 -0.000 0.000 0.292 7 T C -0.183 174.498 174.700 -0.032 0.000 1.064 7 T CA -0.385 61.696 62.100 -0.031 0.000 1.011 7 T CB 2.280 71.143 68.868 -0.008 0.000 1.152 7 T HN 1.290 nan 8.240 nan 0.000 0.510 8 G N 0.699 109.464 108.800 -0.058 0.000 2.404 8 G HA2 0.450 4.410 3.960 -0.000 0.000 0.298 8 G HA3 0.450 4.410 3.960 -0.000 0.000 0.298 8 G C -0.862 174.056 174.900 0.030 0.000 1.577 8 G CA -0.657 44.433 45.100 -0.017 0.000 0.847 8 G HN 1.292 nan 8.290 nan 0.000 0.598 9 I N -0.475 120.131 120.570 0.060 0.000 2.720 9 I HA 0.561 4.731 4.170 -0.000 0.000 0.287 9 I C -2.125 173.986 176.117 -0.010 0.000 1.090 9 I CA -2.006 59.352 61.300 0.097 0.000 1.384 9 I CB 1.148 39.211 38.000 0.106 0.000 1.420 9 I HN 0.157 nan 8.210 nan 0.000 0.575 10 P HA 0.036 nan 4.420 nan 0.000 0.263 10 P C 0.688 177.870 177.300 -0.197 0.000 1.175 10 P CA 1.083 64.118 63.100 -0.108 0.000 0.761 10 P CB 0.339 31.941 31.700 -0.165 0.000 0.794 11 G N 1.722 110.455 108.800 -0.111 0.000 2.143 11 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.249 11 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.249 11 G C 0.553 175.408 174.900 -0.074 0.000 0.981 11 G CA 0.166 45.208 45.100 -0.097 0.000 0.665 11 G HN 0.551 nan 8.290 nan 0.000 0.528 12 V N -3.095 116.781 119.914 -0.064 0.000 3.174 12 V HA 0.607 4.727 4.120 -0.000 0.000 0.254 12 V C 1.929 177.994 176.094 -0.048 0.000 1.120 12 V CA 1.558 63.828 62.300 -0.050 0.000 1.114 12 V CB 0.157 31.956 31.823 -0.040 0.000 0.756 12 V HN 2.166 nan 8.190 nan 0.000 0.467 13 G N 0.336 109.106 108.800 -0.051 0.000 2.159 13 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.170 13 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.170 13 G C 0.676 175.539 174.900 -0.062 0.000 1.007 13 G CA 0.373 45.442 45.100 -0.052 0.000 0.672 13 G HN 0.462 nan 8.290 nan 0.000 0.507 14 K N 1.118 121.478 120.400 -0.066 0.000 2.077 14 K HA -0.213 4.107 4.320 -0.000 0.000 0.213 14 K C 2.891 179.445 176.600 -0.075 0.000 1.051 14 K CA 2.803 59.042 56.287 -0.079 0.000 0.929 14 K CB -0.182 32.267 32.500 -0.086 0.000 0.715 14 K HN 0.687 nan 8.250 nan 0.000 0.451 15 S N -0.892 114.775 115.700 -0.054 0.000 2.371 15 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 15 S C 1.964 176.531 174.600 -0.055 0.000 1.029 15 S CA 1.530 59.703 58.200 -0.045 0.000 0.978 15 S CB -0.536 62.650 63.200 -0.023 0.000 0.833 15 S HN 0.292 nan 8.310 nan 0.000 0.466 16 T N 2.589 117.111 114.554 -0.054 0.000 2.674 16 T HA -0.044 4.306 4.350 -0.000 0.000 0.265 16 T C 1.928 176.581 174.700 -0.078 0.000 1.039 16 T CA 1.614 63.680 62.100 -0.056 0.000 1.150 16 T CB -0.752 68.087 68.868 -0.049 0.000 0.864 16 T HN 0.285 nan 8.240 nan 0.000 0.427 17 V N 1.445 121.303 119.914 -0.093 0.000 2.343 17 V HA -0.107 4.013 4.120 -0.000 0.000 0.247 17 V C 2.484 178.478 176.094 -0.167 0.000 1.051 17 V CA 1.430 63.654 62.300 -0.127 0.000 1.036 17 V CB -0.679 31.061 31.823 -0.137 0.000 0.654 17 V HN 0.423 nan 8.190 nan 0.000 0.451 18 L N -0.259 120.867 121.223 -0.162 0.000 2.156 18 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 18 L C 2.680 179.459 176.870 -0.151 0.000 1.095 18 L CA 1.153 55.876 54.840 -0.195 0.000 0.770 18 L CB -0.661 41.310 42.059 -0.146 0.000 0.914 18 L HN 0.366 nan 8.230 nan 0.000 0.439 19 A N 0.359 123.118 122.820 -0.101 0.000 1.877 19 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 19 A C 2.309 179.844 177.584 -0.082 0.000 1.186 19 A CA 2.078 54.072 52.037 -0.072 0.000 0.620 19 A CB -0.386 18.583 19.000 -0.052 0.000 0.822 19 A HN 0.256 nan 8.150 nan 0.000 0.443 20 K N -0.475 119.867 120.400 -0.096 0.000 2.148 20 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 20 K C 1.674 178.202 176.600 -0.119 0.000 1.050 20 K CA 1.332 57.563 56.287 -0.093 0.000 0.942 20 K CB -0.317 32.129 32.500 -0.091 0.000 0.724 20 K HN 0.191 nan 8.250 nan 0.000 0.446 21 V N 1.226 121.029 119.914 -0.186 0.000 2.295 21 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 21 V C 2.372 178.370 176.094 -0.160 0.000 1.049 21 V CA 1.854 64.001 62.300 -0.255 0.000 1.024 21 V CB -0.405 31.112 31.823 -0.511 0.000 0.648 21 V HN 0.380 nan 8.190 nan 0.000 0.447 22 K N -0.358 119.970 120.400 -0.121 0.000 2.002 22 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 22 K C 2.246 178.834 176.600 -0.021 0.000 1.048 22 K CA 1.926 58.188 56.287 -0.042 0.000 0.930 22 K CB -0.176 32.309 32.500 -0.026 0.000 0.714 22 K HN 0.516 nan 8.250 nan 0.000 0.438 23 E N 0.545 120.725 120.200 -0.034 0.000 2.013 23 E HA -0.236 4.114 4.350 -0.000 0.000 0.202 23 E C 2.119 178.709 176.600 -0.016 0.000 1.018 23 E CA 1.837 58.224 56.400 -0.022 0.000 0.834 23 E CB -0.199 29.483 29.700 -0.030 0.000 0.770 23 E HN 0.271 nan 8.360 nan 0.000 0.459 24 I N 0.964 121.517 120.570 -0.027 0.000 2.113 24 I HA -0.360 3.810 4.170 -0.000 0.000 0.242 24 I C 2.551 178.674 176.117 0.010 0.000 1.064 24 I CA 1.243 62.534 61.300 -0.015 0.000 1.320 24 I CB -0.356 37.628 38.000 -0.028 0.000 1.028 24 I HN 0.207 nan 8.210 nan 0.000 0.406 25 L N -0.025 121.211 121.223 0.022 0.000 2.046 25 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 25 L C 2.223 179.120 176.870 0.045 0.000 1.077 25 L CA 1.256 56.135 54.840 0.065 0.000 0.747 25 L CB -0.719 41.420 42.059 0.132 0.000 0.896 25 L HN 0.243 nan 8.230 nan 0.000 0.432 26 D N 0.253 120.671 120.400 0.030 0.000 2.104 26 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 26 D C 1.405 177.714 176.300 0.015 0.000 0.994 26 D CA 1.122 55.135 54.000 0.022 0.000 0.830 26 D CB -0.386 40.424 40.800 0.017 0.000 0.959 26 D HN 0.245 nan 8.370 nan 0.000 0.452 27 N N 0.826 119.532 118.700 0.011 0.000 2.523 27 N HA -0.023 4.717 4.740 -0.000 0.000 0.208 27 N C 0.436 175.953 175.510 0.011 0.000 1.313 27 N CA 0.278 53.333 53.050 0.008 0.000 0.853 27 N CB 0.241 38.730 38.487 0.003 0.000 1.090 27 N HN 0.430 nan 8.380 nan 0.000 0.463 28 Q N -1.671 118.138 119.800 0.016 0.000 2.040 28 Q HA 0.180 4.520 4.340 -0.000 0.000 0.212 28 Q C 0.319 176.328 176.000 0.014 0.000 0.766 28 Q CA -0.064 55.750 55.803 0.019 0.000 0.967 28 Q CB 0.986 29.742 28.738 0.030 0.000 1.202 28 Q HN 0.271 nan 8.270 nan 0.000 0.446 29 G N 2.207 111.013 108.800 0.011 0.000 2.305 29 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.287 29 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.287 29 G C -0.021 174.877 174.900 -0.003 0.000 1.036 29 G CA 0.420 45.523 45.100 0.005 0.000 0.887 29 G HN 0.324 nan 8.290 nan 0.000 0.505 30 I N -0.155 120.417 120.570 0.004 0.000 2.392 30 I HA 0.217 4.387 4.170 -0.000 0.000 0.295 30 I C 0.551 176.658 176.117 -0.016 0.000 0.985 30 I CA -1.118 60.166 61.300 -0.027 0.000 1.221 30 I CB 1.325 39.306 38.000 -0.033 0.000 1.366 30 I HN 0.109 nan 8.210 nan 0.000 0.467 31 N N 5.062 123.729 118.700 -0.054 0.000 2.468 31 N HA 0.099 4.839 4.740 -0.000 0.000 0.265 31 N C -1.181 174.332 175.510 0.006 0.000 1.199 31 N CA 0.173 53.206 53.050 -0.028 0.000 0.928 31 N CB 0.082 38.540 38.487 -0.049 0.000 1.059 31 N HN 0.717 nan 8.380 nan 0.000 0.467 32 N N 0.148 118.890 118.700 0.069 0.000 2.493 32 N HA 0.239 4.979 4.740 -0.000 0.000 0.279 32 N C -1.670 173.925 175.510 0.142 0.000 1.082 32 N CA -0.916 52.227 53.050 0.155 0.000 0.963 32 N CB 1.170 39.826 38.487 0.282 0.000 1.627 32 N HN 0.308 nan 8.380 nan 0.000 0.499 33 K N 1.958 122.442 120.400 0.140 0.000 2.164 33 K HA 0.623 4.943 4.320 -0.000 0.000 0.258 33 K C -1.174 175.525 176.600 0.165 0.000 0.951 33 K CA -0.711 55.646 56.287 0.117 0.000 0.844 33 K CB 1.124 33.667 32.500 0.072 0.000 1.099 33 K HN 0.655 nan 8.250 nan 0.000 0.435 34 I N 5.574 126.228 120.570 0.139 0.000 2.410 34 I HA 0.344 4.514 4.170 -0.000 0.000 0.286 34 I C -0.739 175.438 176.117 0.100 0.000 1.009 34 I CA -0.566 60.822 61.300 0.147 0.000 1.111 34 I CB 1.327 39.395 38.000 0.112 0.000 1.262 34 I HN 0.464 nan 8.210 nan 0.000 0.443 35 I N 5.971 126.589 120.570 0.079 0.000 2.474 35 I HA 0.298 4.468 4.170 -0.000 0.000 0.294 35 I C -0.169 175.979 176.117 0.051 0.000 1.005 35 I CA -0.683 60.639 61.300 0.038 0.000 1.113 35 I CB 1.905 39.841 38.000 -0.106 0.000 1.289 35 I HN 0.543 nan 8.210 nan 0.000 0.436 36 N N 5.005 123.762 118.700 0.097 0.000 2.422 36 N HA 0.060 4.800 4.740 -0.000 0.000 0.266 36 N C 0.424 176.027 175.510 0.155 0.000 1.007 36 N CA -0.013 53.113 53.050 0.127 0.000 0.941 36 N CB 1.031 39.596 38.487 0.131 0.000 1.115 36 N HN 0.559 nan 8.380 nan 0.000 0.492 37 Y N 3.798 124.127 120.300 0.048 0.000 2.128 37 Y HA -0.090 4.460 4.550 -0.000 0.000 0.284 37 Y C 2.152 178.145 175.900 0.156 0.000 1.154 37 Y CA 2.445 60.582 58.100 0.061 0.000 1.149 37 Y CB -0.333 38.163 38.460 0.059 0.000 0.976 37 Y HN 0.725 nan 8.280 nan 0.000 0.505 38 G N -0.324 108.685 108.800 0.349 0.000 2.469 38 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.219 38 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.219 38 G C 1.329 176.347 174.900 0.197 0.000 1.150 38 G CA 1.315 46.580 45.100 0.274 0.000 0.763 38 G HN 0.380 nan 8.290 nan 0.000 0.561 39 D N 0.446 120.966 120.400 0.200 0.000 2.123 39 D HA -0.090 4.550 4.640 -0.000 0.000 0.196 39 D C 2.101 178.498 176.300 0.162 0.000 0.992 39 D CA 0.658 54.759 54.000 0.168 0.000 0.833 39 D CB -0.397 40.515 40.800 0.187 0.000 0.954 39 D HN 0.320 nan 8.370 nan 0.000 0.455 40 F N 0.381 120.295 119.950 -0.061 0.000 2.293 40 F HA 0.027 4.554 4.527 -0.000 0.000 0.300 40 F C 2.486 178.231 175.800 -0.092 0.000 1.086 40 F CA 0.560 58.494 58.000 -0.110 0.000 1.375 40 F CB -0.422 38.453 39.000 -0.208 0.000 1.045 40 F HN -0.087 nan 8.300 nan 0.000 0.516 41 M N -1.223 118.444 119.600 0.112 0.000 2.123 41 M HA -0.165 4.315 4.480 -0.000 0.000 0.263 41 M C 2.197 178.538 176.300 0.069 0.000 1.069 41 M CA 1.106 56.465 55.300 0.098 0.000 1.133 41 M CB -0.475 32.228 32.600 0.172 0.000 1.356 41 M HN 0.132 nan 8.290 nan 0.000 0.415 42 L N 0.720 121.984 121.223 0.068 0.000 2.042 42 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 42 L C 2.519 179.384 176.870 -0.008 0.000 1.076 42 L CA 2.221 57.087 54.840 0.042 0.000 0.749 42 L CB -1.186 40.901 42.059 0.046 0.000 0.893 42 L HN 0.242 nan 8.230 nan 0.000 0.432 43 A N -1.578 121.213 122.820 -0.048 0.000 1.873 43 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 43 A C 2.256 179.785 177.584 -0.091 0.000 1.193 43 A CA 2.651 54.626 52.037 -0.105 0.000 0.629 43 A CB -1.278 17.593 19.000 -0.215 0.000 0.826 43 A HN 0.510 nan 8.150 nan 0.000 0.447 44 T N 0.094 114.601 114.554 -0.078 0.000 2.867 44 T HA 0.096 4.446 4.350 -0.000 0.000 0.268 44 T C 2.120 176.743 174.700 -0.129 0.000 1.057 44 T CA 1.255 63.296 62.100 -0.098 0.000 1.136 44 T CB -0.353 68.468 68.868 -0.078 0.000 0.874 44 T HN 0.605 nan 8.240 nan 0.000 0.466 45 A N 1.416 124.197 122.820 -0.066 0.000 1.930 45 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 45 A C 2.146 179.709 177.584 -0.035 0.000 1.175 45 A CA 0.952 52.967 52.037 -0.037 0.000 0.627 45 A CB -0.602 18.446 19.000 0.079 0.000 0.815 45 A HN 0.306 nan 8.150 nan 0.000 0.443 46 L N 0.107 121.311 121.223 -0.032 0.000 2.027 46 L HA -0.115 4.224 4.340 -0.000 0.000 0.206 46 L C 2.350 179.192 176.870 -0.046 0.000 1.074 46 L CA 1.856 56.681 54.840 -0.025 0.000 0.745 46 L CB -1.091 40.951 42.059 -0.029 0.000 0.898 46 L HN 0.376 nan 8.230 nan 0.000 0.433 47 K N -0.451 119.904 120.400 -0.075 0.000 2.063 47 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 47 K C 1.902 178.442 176.600 -0.101 0.000 1.048 47 K CA 1.167 57.405 56.287 -0.082 0.000 0.928 47 K CB -0.244 32.201 32.500 -0.091 0.000 0.713 47 K HN 0.299 nan 8.250 nan 0.000 0.442 48 L N -0.400 120.719 121.223 -0.174 0.000 2.554 48 L HA 0.079 4.419 4.340 -0.000 0.000 0.226 48 L C 1.322 178.143 176.870 -0.081 0.000 1.137 48 L CA 0.445 55.144 54.840 -0.236 0.000 0.863 48 L CB -0.139 41.528 42.059 -0.654 0.000 0.985 48 L HN 0.434 nan 8.230 nan 0.000 0.451 49 G N -1.181 107.617 108.800 -0.003 0.000 2.184 49 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.264 49 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.264 49 G C 0.682 175.707 174.900 0.208 0.000 0.975 49 G CA 0.399 45.552 45.100 0.088 0.000 0.642 49 G HN 0.213 nan 8.290 nan 0.000 0.536 50 Y N 0.316 120.619 120.300 0.005 0.000 2.256 50 Y HA 0.330 4.880 4.550 -0.000 0.000 0.288 50 Y C 1.851 177.757 175.900 0.010 0.000 1.155 50 Y CA 1.463 59.568 58.100 0.009 0.000 1.203 50 Y CB -0.310 38.157 38.460 0.013 0.000 0.980 50 Y HN 1.109 nan 8.280 nan 0.000 0.530 51 A N -1.648 121.280 122.820 0.180 0.000 2.597 51 A HA 0.518 4.838 4.320 -0.000 0.000 0.292 51 A C 0.476 178.101 177.584 0.069 0.000 1.057 51 A CA -0.638 51.460 52.037 0.102 0.000 0.674 51 A CB 0.863 19.921 19.000 0.097 0.000 1.278 51 A HN 0.017 nan 8.150 nan 0.000 0.416 52 K N -0.215 120.215 120.400 0.049 0.000 2.399 52 K HA 0.125 4.444 4.320 -0.000 0.000 0.196 52 K C -0.242 176.377 176.600 0.032 0.000 1.117 52 K CA 0.874 57.181 56.287 0.034 0.000 0.965 52 K CB 0.460 32.977 32.500 0.027 0.000 0.983 52 K HN 0.868 nan 8.250 nan 0.000 0.531 53 D N -0.530 119.892 120.400 0.036 0.000 2.547 53 D HA 0.053 4.692 4.640 -0.000 0.000 0.231 53 D C 0.613 176.940 176.300 0.046 0.000 1.099 53 D CA -0.559 53.463 54.000 0.036 0.000 0.901 53 D CB 1.570 42.388 40.800 0.030 0.000 1.478 53 D HN -0.092 nan 8.370 nan 0.000 0.471 54 R N 1.152 121.683 120.500 0.050 0.000 2.083 54 R HA -0.198 4.142 4.340 -0.000 0.000 0.237 54 R C 0.434 176.768 176.300 0.057 0.000 1.137 54 R CA 1.751 57.889 56.100 0.063 0.000 0.951 54 R CB -0.754 29.590 30.300 0.074 0.000 0.851 54 R HN 0.308 nan 8.270 nan 0.000 0.434 55 D N 0.531 120.958 120.400 0.046 0.000 2.351 55 D HA -0.137 4.503 4.640 -0.000 0.000 0.216 55 D C 1.645 177.964 176.300 0.031 0.000 0.968 55 D CA 1.160 55.183 54.000 0.038 0.000 0.899 55 D CB 0.029 40.849 40.800 0.034 0.000 0.907 55 D HN 0.596 nan 8.370 nan 0.000 0.514 56 E N -0.575 119.646 120.200 0.034 0.000 2.385 56 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 56 E C 1.784 178.405 176.600 0.034 0.000 1.013 56 E CA 0.040 56.457 56.400 0.029 0.000 0.866 56 E CB 0.092 29.811 29.700 0.030 0.000 0.832 56 E HN 0.228 nan 8.360 nan 0.000 0.500 57 M N 1.066 120.695 119.600 0.049 0.000 2.175 57 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 57 M C 2.334 178.662 176.300 0.047 0.000 1.063 57 M CA 1.422 56.760 55.300 0.063 0.000 1.119 57 M CB -0.064 32.588 32.600 0.088 0.000 1.377 57 M HN 0.108 nan 8.290 nan 0.000 0.415 58 R N -0.114 120.404 120.500 0.029 0.000 2.316 58 R HA -0.046 4.294 4.340 -0.000 0.000 0.202 58 R C 0.938 177.234 176.300 -0.006 0.000 1.029 58 R CA 0.771 56.877 56.100 0.010 0.000 1.018 58 R CB -0.206 30.089 30.300 -0.008 0.000 0.888 58 R HN 0.222 nan 8.270 nan 0.000 0.471 59 K N 0.931 121.328 120.400 -0.005 0.000 2.358 59 K HA 0.225 4.545 4.320 -0.000 0.000 0.197 59 K C 0.741 177.327 176.600 -0.023 0.000 1.025 59 K CA -0.036 56.240 56.287 -0.018 0.000 1.104 59 K CB 0.406 32.896 32.500 -0.017 0.000 0.855 59 K HN 0.189 nan 8.250 nan 0.000 0.531 60 L N 2.050 123.263 121.223 -0.016 0.000 2.474 60 L HA 0.014 4.354 4.340 -0.000 0.000 0.259 60 L C 1.118 177.963 176.870 -0.042 0.000 1.232 60 L CA -0.157 54.661 54.840 -0.037 0.000 0.821 60 L CB 0.192 42.235 42.059 -0.027 0.000 1.108 60 L HN 0.094 nan 8.230 nan 0.000 0.495 61 S N -0.424 115.236 115.700 -0.067 0.000 2.593 61 S HA 0.112 4.582 4.470 -0.000 0.000 0.269 61 S C 1.076 175.658 174.600 -0.030 0.000 1.334 61 S CA -0.932 57.236 58.200 -0.053 0.000 1.015 61 S CB 1.317 64.475 63.200 -0.070 0.000 0.912 61 S HN 0.334 nan 8.310 nan 0.000 0.541 62 V N 2.346 122.251 119.914 -0.015 0.000 2.332 62 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 62 V C 2.691 178.794 176.094 0.016 0.000 1.055 62 V CA 2.381 64.687 62.300 0.011 0.000 1.038 62 V CB -1.623 30.209 31.823 0.015 0.000 0.651 62 V HN 1.034 nan 8.190 nan 0.000 0.450 63 E N 0.658 120.855 120.200 -0.005 0.000 2.110 63 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 63 E C 2.136 178.739 176.600 0.005 0.000 0.988 63 E CA 1.306 57.703 56.400 -0.006 0.000 0.804 63 E CB -0.347 29.341 29.700 -0.020 0.000 0.745 63 E HN 0.530 nan 8.360 nan 0.000 0.458 64 K N 0.752 121.134 120.400 -0.030 0.000 2.025 64 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 64 K C 2.415 179.078 176.600 0.106 0.000 1.049 64 K CA 1.755 58.027 56.287 -0.024 0.000 0.933 64 K CB -0.059 32.298 32.500 -0.238 0.000 0.714 64 K HN 0.194 nan 8.250 nan 0.000 0.438 65 Q N 0.623 120.470 119.800 0.079 0.000 2.135 65 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 65 Q C 1.836 177.926 176.000 0.150 0.000 0.981 65 Q CA 1.459 57.335 55.803 0.122 0.000 0.856 65 Q CB -0.089 28.707 28.738 0.097 0.000 0.902 65 Q HN 0.264 nan 8.270 nan 0.000 0.425 66 K N 0.474 120.943 120.400 0.116 0.000 2.148 66 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 66 K C 2.103 178.743 176.600 0.067 0.000 1.050 66 K CA 0.597 56.946 56.287 0.103 0.000 0.942 66 K CB 0.017 32.512 32.500 -0.008 0.000 0.724 66 K HN -0.070 nan 8.250 nan 0.000 0.446 67 K N 1.605 122.055 120.400 0.082 0.000 2.026 67 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 67 K C 1.996 178.664 176.600 0.113 0.000 1.048 67 K CA 1.339 57.680 56.287 0.089 0.000 0.929 67 K CB -0.372 32.228 32.500 0.168 0.000 0.713 67 K HN 0.142 nan 8.250 nan 0.000 0.439 68 L N 0.613 121.933 121.223 0.161 0.000 2.012 68 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 68 L C 2.752 179.739 176.870 0.194 0.000 1.073 68 L CA 1.451 56.385 54.840 0.156 0.000 0.748 68 L CB -0.508 41.663 42.059 0.186 0.000 0.891 68 L HN 0.306 nan 8.230 nan 0.000 0.431 69 Q N 0.058 120.016 119.800 0.264 0.000 2.061 69 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 69 Q C 2.319 178.538 176.000 0.364 0.000 0.984 69 Q CA 1.642 57.684 55.803 0.397 0.000 0.846 69 Q CB -0.101 28.897 28.738 0.433 0.000 0.902 69 Q HN 0.561 nan 8.270 nan 0.000 0.421 70 I N 0.242 120.973 120.570 0.269 0.000 2.315 70 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 70 I C 1.845 178.050 176.117 0.147 0.000 1.117 70 I CA 1.001 62.436 61.300 0.225 0.000 1.404 70 I CB -0.391 37.665 38.000 0.094 0.000 1.071 70 I HN 0.175 nan 8.210 nan 0.000 0.419 71 D N 1.380 121.843 120.400 0.106 0.000 2.104 71 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 71 D C 2.225 178.564 176.300 0.066 0.000 0.994 71 D CA 1.715 55.754 54.000 0.066 0.000 0.830 71 D CB 0.051 40.873 40.800 0.037 0.000 0.959 71 D HN 0.291 nan 8.370 nan 0.000 0.452 72 A N 0.148 122.992 122.820 0.041 0.000 1.969 72 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 72 A C 2.253 179.744 177.584 -0.154 0.000 1.169 72 A CA 2.008 54.004 52.037 -0.070 0.000 0.635 72 A CB -0.753 18.025 19.000 -0.369 0.000 0.810 72 A HN 0.292 nan 8.150 nan 0.000 0.445 73 A N -0.143 122.682 122.820 0.008 0.000 1.872 73 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 73 A C 2.108 179.722 177.584 0.051 0.000 1.187 73 A CA 1.551 53.643 52.037 0.092 0.000 0.614 73 A CB -0.389 18.761 19.000 0.250 0.000 0.826 73 A HN 0.469 nan 8.150 nan 0.000 0.442 74 K N -0.703 119.739 120.400 0.071 0.000 2.044 74 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 74 K C 2.128 178.759 176.600 0.053 0.000 1.049 74 K CA 1.341 57.664 56.287 0.060 0.000 0.927 74 K CB -0.561 31.975 32.500 0.060 0.000 0.713 74 K HN 0.482 nan 8.250 nan 0.000 0.443 75 G N 1.380 110.226 108.800 0.077 0.000 2.440 75 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.218 75 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.218 75 G C 1.485 176.428 174.900 0.073 0.000 1.154 75 G CA 0.686 45.875 45.100 0.149 0.000 0.767 75 G HN 0.188 nan 8.290 nan 0.000 0.552 76 I N 1.043 121.538 120.570 -0.125 0.000 2.761 76 I HA 0.031 4.200 4.170 -0.000 0.000 0.261 76 I C 3.089 179.147 176.117 -0.098 0.000 1.198 76 I CA 0.531 61.674 61.300 -0.263 0.000 1.482 76 I CB 0.041 37.792 38.000 -0.415 0.000 1.100 76 I HN 0.227 nan 8.210 nan 0.000 0.445 77 A N 0.616 123.416 122.820 -0.034 0.000 1.930 77 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 77 A C 2.252 179.838 177.584 0.003 0.000 1.175 77 A CA 1.733 53.767 52.037 -0.005 0.000 0.627 77 A CB -0.490 18.519 19.000 0.016 0.000 0.815 77 A HN 0.436 nan 8.150 nan 0.000 0.443 78 E N -0.301 119.910 120.200 0.017 0.000 2.085 78 E HA -0.258 4.091 4.350 -0.000 0.000 0.194 78 E C 1.870 178.487 176.600 0.028 0.000 0.994 78 E CA 1.622 58.039 56.400 0.029 0.000 0.801 78 E CB -0.116 29.614 29.700 0.050 0.000 0.743 78 E HN 0.648 nan 8.360 nan 0.000 0.453 79 E N -0.752 119.464 120.200 0.026 0.000 2.274 79 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 79 E C 1.529 178.132 176.600 0.005 0.000 0.996 79 E CA 0.898 57.314 56.400 0.027 0.000 0.840 79 E CB 0.010 29.728 29.700 0.029 0.000 0.772 79 E HN 0.371 nan 8.360 nan 0.000 0.491 80 A N 0.105 122.920 122.820 -0.009 0.000 1.935 80 A HA -0.005 4.315 4.320 -0.000 0.000 0.214 80 A C 2.077 179.658 177.584 -0.005 0.000 1.178 80 A CA 0.873 52.903 52.037 -0.012 0.000 0.640 80 A CB -0.163 18.825 19.000 -0.020 0.000 0.825 80 A HN 0.081 nan 8.150 nan 0.000 0.447 81 R N -0.333 120.167 120.500 0.001 0.000 2.075 81 R HA 0.003 4.343 4.340 -0.000 0.000 0.232 81 R C 1.262 177.564 176.300 0.004 0.000 1.126 81 R CA 1.106 57.208 56.100 0.003 0.000 0.963 81 R CB -0.241 30.063 30.300 0.007 0.000 0.858 81 R HN 0.400 nan 8.270 nan 0.000 0.435 82 A N -0.312 122.513 122.820 0.009 0.000 3.197 82 A HA 0.349 4.669 4.320 -0.000 0.000 0.263 82 A C 0.629 178.219 177.584 0.010 0.000 1.524 82 A CA 0.244 52.288 52.037 0.011 0.000 1.176 82 A CB 0.021 19.032 19.000 0.017 0.000 1.096 82 A HN 0.453 nan 8.150 nan 0.000 0.655 83 G N -1.786 107.016 108.800 0.003 0.000 3.531 83 G HA2 0.457 4.417 3.960 -0.000 0.000 0.212 83 G HA3 0.457 4.417 3.960 -0.000 0.000 0.212 83 G C 0.949 175.844 174.900 -0.008 0.000 1.146 83 G CA 0.947 46.048 45.100 0.001 0.000 0.916 83 G HN 1.650 nan 8.290 nan 0.000 0.637 84 G N 0.698 109.492 108.800 -0.011 0.000 2.574 84 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.301 84 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.301 84 G C 0.129 175.012 174.900 -0.029 0.000 1.166 84 G CA 0.725 45.814 45.100 -0.018 0.000 0.971 84 G HN 0.707 nan 8.290 nan 0.000 0.542 85 E N 0.669 120.844 120.200 -0.043 0.000 2.250 85 E HA 0.584 4.934 4.350 -0.000 0.000 0.265 85 E C 0.660 177.198 176.600 -0.103 0.000 1.033 85 E CA 1.181 57.539 56.400 -0.070 0.000 0.888 85 E CB 1.137 30.793 29.700 -0.073 0.000 1.151 85 E HN 2.141 nan 8.360 nan 0.000 0.412 86 G N 0.107 108.797 108.800 -0.184 0.000 2.409 86 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.421 86 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.421 86 G C -1.750 173.004 174.900 -0.243 0.000 1.259 86 G CA -0.810 44.108 45.100 -0.303 0.000 1.011 86 G HN 0.281 nan 8.290 nan 0.000 0.497 87 Y N -0.652 119.620 120.300 -0.047 0.000 2.341 87 Y HA 0.700 5.250 4.550 -0.000 0.000 0.337 87 Y C 0.358 176.114 175.900 -0.241 0.000 1.014 87 Y CA -1.321 56.662 58.100 -0.194 0.000 1.111 87 Y CB 1.787 40.165 38.460 -0.137 0.000 1.194 87 Y HN 0.637 nan 8.280 nan 0.000 0.462 88 L N 5.213 126.321 121.223 -0.192 0.000 2.295 88 L HA 0.580 4.920 4.340 -0.000 0.000 0.281 88 L C -1.693 174.970 176.870 -0.345 0.000 1.018 88 L CA -0.669 54.081 54.840 -0.150 0.000 0.841 88 L CB -0.260 41.755 42.059 -0.073 0.000 1.218 88 L HN 0.322 nan 8.230 nan 0.000 0.424 89 F N 5.602 125.587 119.950 0.059 0.000 2.404 89 F HA 0.479 5.006 4.527 -0.000 0.000 0.345 89 F C 0.389 176.204 175.800 0.025 0.000 1.110 89 F CA -0.286 57.736 58.000 0.037 0.000 1.130 89 F CB 0.978 39.978 39.000 -0.000 0.000 1.129 89 F HN 0.267 nan 8.300 nan 0.000 0.500 90 I N 2.937 123.611 120.570 0.173 0.000 2.321 90 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 90 I C -0.606 175.583 176.117 0.120 0.000 0.998 90 I CA -0.641 60.732 61.300 0.121 0.000 1.227 90 I CB 1.306 39.369 38.000 0.105 0.000 1.368 90 I HN 0.452 nan 8.210 nan 0.000 0.466 91 D N 5.432 125.890 120.400 0.096 0.000 2.359 91 D HA 0.442 5.082 4.640 -0.000 0.000 0.230 91 D C -0.378 175.937 176.300 0.025 0.000 1.118 91 D CA 0.173 54.198 54.000 0.041 0.000 0.844 91 D CB 1.170 41.989 40.800 0.031 0.000 1.059 91 D HN 0.591 nan 8.370 nan 0.000 0.493 92 T N 2.374 116.884 114.554 -0.073 0.000 2.647 92 T HA 0.286 4.636 4.350 -0.000 0.000 0.302 92 T C -1.600 172.889 174.700 -0.352 0.000 1.389 92 T CA -0.559 61.462 62.100 -0.130 0.000 1.037 92 T CB 0.491 69.336 68.868 -0.038 0.000 1.755 92 T HN 0.415 nan 8.240 nan 0.000 0.467 93 H N -0.228 118.831 119.070 -0.019 0.000 2.622 93 H HA 0.671 5.227 4.556 -0.000 0.000 0.363 93 H C 0.756 176.066 175.328 -0.031 0.000 1.151 93 H CA -0.022 56.024 56.048 -0.004 0.000 1.184 93 H CB 2.041 31.817 29.762 0.023 0.000 1.643 93 H HN 0.724 nan 8.280 nan 0.000 0.531 94 A N 2.781 125.662 122.820 0.101 0.000 1.930 94 A HA 0.093 4.413 4.320 -0.000 0.000 0.215 94 A C 0.759 178.376 177.584 0.055 0.000 1.176 94 A CA 1.238 53.298 52.037 0.039 0.000 0.632 94 A CB 0.159 19.169 19.000 0.017 0.000 0.819 94 A HN 0.384 nan 8.150 nan 0.000 0.445 95 V N -2.983 116.992 119.914 0.102 0.000 2.971 95 V HA 0.745 4.865 4.120 -0.000 0.000 0.309 95 V C -1.191 174.985 176.094 0.136 0.000 1.130 95 V CA -1.234 61.134 62.300 0.113 0.000 0.964 95 V CB 1.557 33.435 31.823 0.092 0.000 1.029 95 V HN 0.069 nan 8.190 nan 0.000 0.427 96 I N 3.062 123.694 120.570 0.104 0.000 2.377 96 I HA 0.567 4.737 4.170 -0.000 0.000 0.293 96 I C 0.552 176.702 176.117 0.055 0.000 0.987 96 I CA -0.479 60.832 61.300 0.020 0.000 1.185 96 I CB 1.729 39.718 38.000 -0.018 0.000 1.341 96 I HN 0.602 nan 8.210 nan 0.000 0.455 97 R N 4.138 124.650 120.500 0.019 0.000 2.248 97 R HA 0.475 4.815 4.340 -0.000 0.000 0.328 97 R C -0.084 176.145 176.300 -0.118 0.000 1.067 97 R CA -0.342 55.702 56.100 -0.094 0.000 0.924 97 R CB 0.488 30.701 30.300 -0.146 0.000 1.013 97 R HN 0.755 nan 8.270 nan 0.000 0.454 98 T N -0.754 113.703 114.554 -0.161 0.000 2.930 98 T HA 0.369 4.719 4.350 -0.000 0.000 0.290 98 T C -2.038 172.573 174.700 -0.149 0.000 1.052 98 T CA -2.179 59.851 62.100 -0.116 0.000 1.017 98 T CB 2.126 70.950 68.868 -0.074 0.000 1.137 98 T HN 0.152 nan 8.240 nan 0.000 0.511 99 P HA 0.059 nan 4.420 nan 0.000 0.222 99 P C 1.084 178.316 177.300 -0.114 0.000 1.147 99 P CA 0.612 63.648 63.100 -0.107 0.000 0.790 99 P CB 0.006 31.661 31.700 -0.075 0.000 0.780 100 S N -1.396 114.240 115.700 -0.106 0.000 2.575 100 S HA 0.434 4.904 4.470 -0.000 0.000 0.215 100 S C 1.076 175.594 174.600 -0.136 0.000 0.966 100 S CA 0.448 58.590 58.200 -0.097 0.000 0.911 100 S CB -0.288 62.876 63.200 -0.061 0.000 0.780 100 S HN 0.437 nan 8.310 nan 0.000 0.514 101 G N 0.924 109.591 108.800 -0.222 0.000 2.447 101 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.220 101 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.220 101 G C -1.239 173.427 174.900 -0.390 0.000 1.261 101 G CA -1.119 43.759 45.100 -0.370 0.000 1.000 101 G HN 0.205 nan 8.290 nan 0.000 0.515 102 Y N -0.317 119.874 120.300 -0.182 0.000 2.393 102 Y HA 0.530 5.079 4.550 -0.000 0.000 0.338 102 Y C 0.886 176.751 175.900 -0.059 0.000 1.029 102 Y CA -0.311 57.706 58.100 -0.139 0.000 1.239 102 Y CB 1.234 39.576 38.460 -0.196 0.000 1.170 102 Y HN 0.586 nan 8.280 nan 0.000 0.515 103 L N 7.756 129.044 121.223 0.109 0.000 2.265 103 L HA 0.543 4.883 4.340 -0.000 0.000 0.288 103 L C -2.590 174.338 176.870 0.095 0.000 1.058 103 L CA -2.498 52.395 54.840 0.088 0.000 0.809 103 L CB 0.688 42.785 42.059 0.062 0.000 1.179 103 L HN 0.323 nan 8.230 nan 0.000 0.429 104 P HA 0.157 nan 4.420 nan 0.000 0.268 104 P C 0.463 177.766 177.300 0.006 0.000 1.204 104 P CA -0.008 63.120 63.100 0.047 0.000 0.768 104 P CB 0.785 32.500 31.700 0.024 0.000 0.842 105 G N 2.262 111.054 108.800 -0.014 0.000 2.623 105 G HA2 0.011 3.971 3.960 -0.000 0.000 0.214 105 G HA3 0.011 3.971 3.960 -0.000 0.000 0.214 105 G C 0.328 175.119 174.900 -0.181 0.000 1.138 105 G CA 0.132 45.184 45.100 -0.081 0.000 0.794 105 G HN 0.443 nan 8.290 nan 0.000 0.535 106 L N 2.113 123.249 121.223 -0.146 0.000 2.732 106 L HA 0.304 4.644 4.340 -0.000 0.000 0.246 106 L C -2.262 174.489 176.870 -0.197 0.000 1.407 106 L CA -1.688 53.046 54.840 -0.177 0.000 0.861 106 L CB 1.521 43.502 42.059 -0.130 0.000 1.161 106 L HN -0.064 nan 8.230 nan 0.000 0.510 107 P HA 0.075 nan 4.420 nan 0.000 0.274 107 P C 0.965 178.008 177.300 -0.428 0.000 1.260 107 P CA -0.135 62.730 63.100 -0.390 0.000 0.793 107 P CB 0.952 32.274 31.700 -0.629 0.000 1.048 108 S N 0.591 116.105 115.700 -0.310 0.000 2.365 108 S HA -0.286 4.184 4.470 -0.000 0.000 0.225 108 S C 2.062 176.572 174.600 -0.150 0.000 1.039 108 S CA 1.829 59.931 58.200 -0.163 0.000 1.033 108 S CB -2.165 61.013 63.200 -0.037 0.000 0.887 108 S HN 0.608 nan 8.310 nan 0.000 0.447 109 Y N 0.882 121.203 120.300 0.036 0.000 2.569 109 Y HA 0.303 4.853 4.550 -0.000 0.000 0.293 109 Y C 1.925 177.858 175.900 0.056 0.000 1.144 109 Y CA 0.169 58.295 58.100 0.044 0.000 1.321 109 Y CB -0.765 37.724 38.460 0.048 0.000 0.982 109 Y HN 0.155 nan 8.280 nan 0.000 0.558 110 V N -0.104 119.732 119.914 -0.130 0.000 2.581 110 V HA -0.107 4.013 4.120 -0.000 0.000 0.240 110 V C 2.363 178.458 176.094 0.001 0.000 1.054 110 V CA 0.537 62.843 62.300 0.010 0.000 1.076 110 V CB -0.253 31.525 31.823 -0.075 0.000 0.748 110 V HN 0.285 nan 8.190 nan 0.000 0.474 111 I N 1.670 122.202 120.570 -0.063 0.000 2.264 111 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 111 I C 2.770 178.879 176.117 -0.012 0.000 1.111 111 I CA 2.637 63.910 61.300 -0.044 0.000 1.382 111 I CB -1.164 36.794 38.000 -0.070 0.000 1.060 111 I HN 0.559 nan 8.210 nan 0.000 0.418 112 T N -2.495 112.060 114.554 0.003 0.000 2.995 112 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 112 T C 1.711 176.431 174.700 0.032 0.000 1.091 112 T CA 0.763 62.874 62.100 0.020 0.000 1.128 112 T CB -0.001 68.886 68.868 0.032 0.000 0.891 112 T HN 0.095 nan 8.240 nan 0.000 0.492 113 E N 1.172 121.401 120.200 0.048 0.000 2.046 113 E HA 0.161 4.511 4.350 -0.000 0.000 0.190 113 E C 2.107 178.729 176.600 0.037 0.000 0.982 113 E CA 0.726 57.158 56.400 0.054 0.000 0.800 113 E CB -0.276 29.474 29.700 0.083 0.000 0.756 113 E HN 0.607 nan 8.360 nan 0.000 0.449 114 I N 0.419 121.009 120.570 0.034 0.000 2.429 114 I HA -0.111 4.059 4.170 -0.000 0.000 0.247 114 I C -0.108 176.010 176.117 0.002 0.000 1.099 114 I CA 0.242 61.554 61.300 0.021 0.000 1.422 114 I CB -0.059 37.961 38.000 0.034 0.000 1.112 114 I HN 0.007 nan 8.210 nan 0.000 0.430 115 N N 1.397 120.094 118.700 -0.005 0.000 2.641 115 N HA -0.100 4.640 4.740 -0.000 0.000 0.267 115 N C -2.251 173.244 175.510 -0.025 0.000 1.087 115 N CA 0.352 53.393 53.050 -0.015 0.000 0.731 115 N CB -1.222 37.260 38.487 -0.009 0.000 0.886 115 N HN 0.313 nan 8.380 nan 0.000 0.547 116 P HA 0.224 nan 4.420 nan 0.000 0.274 116 P C 0.348 177.611 177.300 -0.061 0.000 1.256 116 P CA -0.277 62.795 63.100 -0.048 0.000 0.795 116 P CB 0.950 32.619 31.700 -0.052 0.000 1.038 117 S N -0.833 114.821 115.700 -0.075 0.000 2.506 117 S HA 0.153 4.623 4.470 -0.000 0.000 0.230 117 S C 0.690 175.207 174.600 -0.138 0.000 1.066 117 S CA 0.159 58.309 58.200 -0.083 0.000 0.940 117 S CB 0.222 63.382 63.200 -0.065 0.000 0.818 117 S HN 0.314 nan 8.310 nan 0.000 0.518 118 V N 1.944 121.740 119.914 -0.196 0.000 2.789 118 V HA 0.533 4.653 4.120 -0.000 0.000 0.311 118 V C -1.091 174.758 176.094 -0.408 0.000 1.073 118 V CA -0.671 61.396 62.300 -0.387 0.000 0.921 118 V CB 1.988 33.419 31.823 -0.653 0.000 1.009 118 V HN 0.228 nan 8.190 nan 0.000 0.426 119 I N 3.954 124.266 120.570 -0.430 0.000 2.382 119 I HA 0.503 4.673 4.170 -0.000 0.000 0.286 119 I C -1.163 174.769 176.117 -0.309 0.000 1.002 119 I CA -0.154 61.002 61.300 -0.240 0.000 1.135 119 I CB 1.388 39.311 38.000 -0.127 0.000 1.288 119 I HN 0.425 nan 8.210 nan 0.000 0.448 120 F N 6.201 126.144 119.950 -0.011 0.000 2.458 120 F HA 0.540 5.067 4.527 -0.000 0.000 0.330 120 F C -0.065 175.719 175.800 -0.025 0.000 1.082 120 F CA -0.775 57.216 58.000 -0.015 0.000 0.995 120 F CB 1.192 40.188 39.000 -0.007 0.000 1.170 120 F HN 0.138 nan 8.300 nan 0.000 0.478 121 L N 4.538 125.852 121.223 0.153 0.000 2.301 121 L HA 0.310 4.650 4.340 -0.000 0.000 0.278 121 L C -0.963 175.945 176.870 0.062 0.000 1.022 121 L CA -0.664 54.218 54.840 0.070 0.000 0.854 121 L CB 0.894 42.967 42.059 0.023 0.000 1.226 121 L HN 0.374 nan 8.230 nan 0.000 0.429 122 L N 4.064 125.309 121.223 0.038 0.000 2.361 122 L HA 0.310 4.650 4.340 -0.000 0.000 0.278 122 L C 0.308 177.177 176.870 -0.002 0.000 1.113 122 L CA 0.650 55.493 54.840 0.004 0.000 0.849 122 L CB 0.685 42.727 42.059 -0.028 0.000 1.155 122 L HN 0.650 nan 8.230 nan 0.000 0.452 123 E N 1.980 122.178 120.200 -0.003 0.000 2.320 123 E HA 0.862 5.212 4.350 -0.000 0.000 0.264 123 E C -1.079 175.515 176.600 -0.009 0.000 0.923 123 E CA -0.820 55.578 56.400 -0.004 0.000 0.796 123 E CB 2.523 32.221 29.700 -0.002 0.000 1.262 123 E HN 0.687 nan 8.360 nan 0.000 0.428 124 A N 1.115 123.931 122.820 -0.007 0.000 2.568 124 A HA 0.414 4.734 4.320 -0.000 0.000 0.291 124 A C -1.644 175.939 177.584 -0.002 0.000 1.159 124 A CA -0.759 51.273 52.037 -0.009 0.000 0.679 124 A CB 1.355 20.345 19.000 -0.016 0.000 1.285 124 A HN 0.645 nan 8.150 nan 0.000 0.428 125 D N 0.062 120.461 120.400 -0.002 0.000 2.350 125 D HA 0.462 5.102 4.640 -0.000 0.000 0.249 125 D C -1.567 174.738 176.300 0.009 0.000 1.119 125 D CA -1.249 52.754 54.000 0.004 0.000 0.886 125 D CB 1.184 41.986 40.800 0.003 0.000 1.195 125 D HN 0.099 nan 8.370 nan 0.000 0.437 126 P HA -0.198 nan 4.420 nan 0.000 0.216 126 P C 0.792 178.108 177.300 0.025 0.000 1.154 126 P CA 1.527 64.645 63.100 0.030 0.000 0.865 126 P CB 0.210 31.935 31.700 0.041 0.000 0.789 127 K N -0.786 119.626 120.400 0.019 0.000 2.032 127 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 127 K C 1.961 178.566 176.600 0.008 0.000 1.048 127 K CA 1.437 57.733 56.287 0.015 0.000 0.927 127 K CB -0.812 31.695 32.500 0.012 0.000 0.712 127 K HN 0.074 nan 8.250 nan 0.000 0.441 128 I N 0.740 121.312 120.570 0.003 0.000 2.286 128 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 128 I C 1.927 178.038 176.117 -0.010 0.000 1.115 128 I CA 1.216 62.513 61.300 -0.004 0.000 1.392 128 I CB -0.197 37.798 38.000 -0.008 0.000 1.065 128 I HN 0.139 nan 8.210 nan 0.000 0.418 129 I N -0.206 120.358 120.570 -0.010 0.000 2.315 129 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 129 I C 2.327 178.430 176.117 -0.023 0.000 1.117 129 I CA 1.377 62.661 61.300 -0.026 0.000 1.404 129 I CB -0.397 37.586 38.000 -0.029 0.000 1.071 129 I HN 0.187 nan 8.210 nan 0.000 0.419 130 L N -0.086 121.139 121.223 0.003 0.000 2.056 130 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 130 L C 2.721 179.593 176.870 0.004 0.000 1.078 130 L CA 1.130 55.979 54.840 0.014 0.000 0.749 130 L CB -0.624 41.454 42.059 0.032 0.000 0.901 130 L HN 0.130 nan 8.230 nan 0.000 0.433 131 S N -0.129 115.571 115.700 0.001 0.000 2.359 131 S HA -0.218 4.252 4.470 -0.000 0.000 0.222 131 S C 1.951 176.546 174.600 -0.008 0.000 1.038 131 S CA 1.419 59.618 58.200 -0.002 0.000 1.051 131 S CB -0.335 62.864 63.200 -0.003 0.000 0.944 131 S HN 0.346 nan 8.310 nan 0.000 0.433 132 R N 0.861 121.351 120.500 -0.017 0.000 2.377 132 R HA 0.020 4.360 4.340 -0.000 0.000 0.207 132 R C 2.172 178.455 176.300 -0.027 0.000 1.075 132 R CA 0.614 56.701 56.100 -0.023 0.000 1.035 132 R CB -0.089 30.193 30.300 -0.030 0.000 0.857 132 R HN 0.533 nan 8.270 nan 0.000 0.475 133 Q N 0.027 119.812 119.800 -0.026 0.000 2.324 133 Q HA -0.046 4.293 4.340 -0.000 0.000 0.207 133 Q C 1.723 177.719 176.000 -0.006 0.000 0.928 133 Q CA 0.735 56.523 55.803 -0.026 0.000 0.890 133 Q CB 0.366 29.083 28.738 -0.035 0.000 1.001 133 Q HN 0.364 nan 8.270 nan 0.000 0.517 134 K N 0.379 120.780 120.400 0.001 0.000 2.228 134 K HA 0.034 4.354 4.320 -0.000 0.000 0.202 134 K C 1.886 178.488 176.600 0.003 0.000 1.051 134 K CA 0.389 56.680 56.287 0.006 0.000 0.960 134 K CB -0.002 32.504 32.500 0.010 0.000 0.743 134 K HN -0.056 nan 8.250 nan 0.000 0.458 135 R N 1.090 121.589 120.500 -0.002 0.000 2.081 135 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 135 R C -0.009 176.290 176.300 -0.002 0.000 1.131 135 R CA 1.224 57.322 56.100 -0.003 0.000 0.960 135 R CB -0.286 30.010 30.300 -0.006 0.000 0.856 135 R HN 0.223 nan 8.270 nan 0.000 0.436 136 D N -0.353 120.045 120.400 -0.004 0.000 2.339 136 D HA 0.073 4.713 4.640 -0.000 0.000 0.241 136 D C 0.039 176.341 176.300 0.003 0.000 1.183 136 D CA 0.309 54.308 54.000 -0.002 0.000 0.859 136 D CB 1.533 42.330 40.800 -0.006 0.000 1.067 136 D HN -0.057 nan 8.370 nan 0.000 0.484 137 T N 0.391 114.948 114.554 0.005 0.000 3.044 137 T HA 0.023 4.373 4.350 -0.000 0.000 0.250 137 T C 0.731 175.437 174.700 0.010 0.000 1.081 137 T CA 0.098 62.203 62.100 0.008 0.000 1.040 137 T CB 0.094 68.967 68.868 0.008 0.000 0.962 137 T HN 0.468 nan 8.240 nan 0.000 0.506 138 T N 1.229 115.788 114.554 0.009 0.000 2.739 138 T HA 0.630 4.980 4.350 -0.000 0.000 0.298 138 T C -0.141 174.568 174.700 0.015 0.000 0.929 138 T CA -0.640 61.467 62.100 0.012 0.000 1.014 138 T CB 0.294 69.169 68.868 0.011 0.000 0.914 138 T HN 0.198 nan 8.240 nan 0.000 0.509 139 R N 1.663 122.174 120.500 0.019 0.000 1.973 139 R HA -0.120 4.220 4.340 -0.000 0.000 0.378 139 R C -0.675 175.639 176.300 0.024 0.000 1.052 139 R CA 0.366 56.481 56.100 0.024 0.000 0.609 139 R CB -1.657 28.659 30.300 0.026 0.000 2.153 139 R HN 1.097 nan 8.270 nan 0.000 0.471 140 N N 1.428 120.144 118.700 0.027 0.000 2.530 140 N HA 0.323 5.063 4.740 -0.000 0.000 0.273 140 N C 0.559 176.096 175.510 0.046 0.000 1.173 140 N CA -0.659 52.409 53.050 0.031 0.000 0.967 140 N CB 1.082 39.586 38.487 0.027 0.000 1.109 140 N HN 0.291 nan 8.380 nan 0.000 0.453 141 R N 1.697 122.234 120.500 0.062 0.000 2.013 141 R HA 0.283 4.623 4.340 -0.000 0.000 0.198 141 R C 0.577 176.943 176.300 0.109 0.000 1.407 141 R CA 0.655 56.822 56.100 0.112 0.000 1.140 141 R CB -1.644 28.751 30.300 0.158 0.000 1.011 141 R HN 1.009 nan 8.270 nan 0.000 0.472 142 N N -0.131 118.632 118.700 0.104 0.000 2.319 142 N HA -0.221 4.519 4.740 -0.000 0.000 0.215 142 N C 0.602 176.145 175.510 0.056 0.000 1.091 142 N CA 1.462 54.552 53.050 0.068 0.000 2.762 142 N CB -1.250 37.260 38.487 0.037 0.000 0.823 142 N HN 0.374 nan 8.380 nan 0.000 0.453 143 D N 0.722 121.152 120.400 0.049 0.000 2.264 143 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 143 D C 0.310 176.523 176.300 -0.144 0.000 0.966 143 D CA 1.169 55.131 54.000 -0.063 0.000 0.864 143 D CB -0.554 40.174 40.800 -0.120 0.000 0.933 143 D HN 0.484 nan 8.370 nan 0.000 0.499 144 Y N 2.040 122.344 120.300 0.007 0.000 2.667 144 Y HA 0.129 4.679 4.550 -0.000 0.000 0.340 144 Y C 2.000 177.908 175.900 0.014 0.000 1.303 144 Y CA -0.349 57.761 58.100 0.017 0.000 1.769 144 Y CB 0.122 38.596 38.460 0.024 0.000 1.804 144 Y HN -0.003 nan 8.280 nan 0.000 0.451 145 S N -0.272 115.463 115.700 0.057 0.000 2.345 145 S HA -0.100 4.370 4.470 -0.000 0.000 0.220 145 S C 0.620 175.252 174.600 0.053 0.000 1.031 145 S CA 1.456 59.680 58.200 0.040 0.000 0.996 145 S CB -0.044 63.157 63.200 0.002 0.000 0.882 145 S HN 0.643 nan 8.310 nan 0.000 0.445 146 D N -0.444 119.989 120.400 0.054 0.000 2.812 146 D HA 0.213 4.853 4.640 -0.000 0.000 0.318 146 D C 0.469 176.813 176.300 0.073 0.000 1.234 146 D CA -0.571 53.462 54.000 0.056 0.000 0.989 146 D CB 0.321 41.142 40.800 0.036 0.000 1.442 146 D HN 0.209 nan 8.370 nan 0.000 0.537 147 E N 0.075 120.311 120.200 0.061 0.000 2.110 147 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 147 E C 1.706 178.346 176.600 0.065 0.000 0.988 147 E CA 1.160 57.599 56.400 0.064 0.000 0.804 147 E CB -0.138 29.590 29.700 0.046 0.000 0.745 147 E HN 0.360 nan 8.360 nan 0.000 0.458 148 S N 0.714 116.447 115.700 0.054 0.000 2.359 148 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 148 S C 2.213 176.852 174.600 0.064 0.000 1.035 148 S CA 1.189 59.420 58.200 0.053 0.000 1.018 148 S CB -0.156 63.069 63.200 0.040 0.000 0.876 148 S HN 0.105 nan 8.310 nan 0.000 0.448 149 V N 2.013 121.957 119.914 0.049 0.000 2.343 149 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 149 V C 2.215 178.357 176.094 0.081 0.000 1.051 149 V CA 1.876 64.191 62.300 0.025 0.000 1.036 149 V CB -0.642 31.142 31.823 -0.064 0.000 0.654 149 V HN 0.503 nan 8.190 nan 0.000 0.451 150 I N -0.785 119.873 120.570 0.147 0.000 2.179 150 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 150 I C 2.422 178.618 176.117 0.132 0.000 1.088 150 I CA 1.177 62.604 61.300 0.212 0.000 1.357 150 I CB -0.348 37.770 38.000 0.197 0.000 1.051 150 I HN 0.260 nan 8.210 nan 0.000 0.409 151 L N 0.815 122.093 121.223 0.091 0.000 2.046 151 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 151 L C 2.461 179.367 176.870 0.060 0.000 1.077 151 L CA 1.875 56.751 54.840 0.059 0.000 0.747 151 L CB -1.035 41.053 42.059 0.049 0.000 0.896 151 L HN 0.369 nan 8.230 nan 0.000 0.432 152 E N -1.014 119.248 120.200 0.104 0.000 2.051 152 E HA -0.205 4.144 4.350 -0.000 0.000 0.192 152 E C 1.853 178.534 176.600 0.136 0.000 0.991 152 E CA 1.937 58.438 56.400 0.167 0.000 0.799 152 E CB 0.201 30.042 29.700 0.235 0.000 0.748 152 E HN 0.430 nan 8.360 nan 0.000 0.449 153 T N 1.225 115.846 114.554 0.112 0.000 2.746 153 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 153 T C 1.904 176.584 174.700 -0.032 0.000 1.039 153 T CA 1.185 63.311 62.100 0.043 0.000 1.142 153 T CB -0.195 68.809 68.868 0.228 0.000 0.866 153 T HN 0.174 nan 8.240 nan 0.000 0.444 154 I N 1.521 122.087 120.570 -0.006 0.000 2.208 154 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 154 I C 2.423 178.423 176.117 -0.195 0.000 1.097 154 I CA 1.016 62.282 61.300 -0.058 0.000 1.363 154 I CB -0.296 37.690 38.000 -0.023 0.000 1.051 154 I HN 0.191 nan 8.210 nan 0.000 0.413 155 N N 0.521 119.054 118.700 -0.278 0.000 2.106 155 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 155 N C 1.812 176.554 175.510 -1.279 0.000 1.029 155 N CA 1.481 54.148 53.050 -0.639 0.000 0.848 155 N CB -0.490 37.703 38.487 -0.490 0.000 1.007 155 N HN 0.234 nan 8.380 nan 0.000 0.423 156 F N 1.436 120.849 119.950 -0.895 0.000 2.293 156 F HA -0.000 4.527 4.527 -0.000 0.000 0.300 156 F C 2.306 177.791 175.800 -0.524 0.000 1.086 156 F CA 0.742 58.258 58.000 -0.808 0.000 1.375 156 F CB -0.278 38.202 39.000 -0.866 0.000 1.045 156 F HN 0.021 nan 8.300 nan 0.000 0.516 157 A N 0.224 122.891 122.820 -0.254 0.000 1.930 157 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 157 A C 2.295 179.794 177.584 -0.142 0.000 1.175 157 A CA 1.312 53.272 52.037 -0.128 0.000 0.627 157 A CB -0.489 18.472 19.000 -0.065 0.000 0.815 157 A HN 0.293 nan 8.150 nan 0.000 0.443 158 R N -1.457 118.899 120.500 -0.240 0.000 2.075 158 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 158 R C 2.047 178.311 176.300 -0.060 0.000 1.126 158 R CA 1.636 57.645 56.100 -0.153 0.000 0.963 158 R CB -0.562 29.635 30.300 -0.172 0.000 0.858 158 R HN 0.659 nan 8.270 nan 0.000 0.435 159 Y N 0.699 120.929 120.300 -0.116 0.000 2.114 159 Y HA -0.098 4.452 4.550 -0.000 0.000 0.284 159 Y C 2.590 178.455 175.900 -0.058 0.000 1.143 159 Y CA 0.502 58.533 58.100 -0.115 0.000 1.135 159 Y CB -1.233 37.116 38.460 -0.186 0.000 0.980 159 Y HN 0.057 nan 8.280 nan 0.000 0.499 160 A N 0.413 123.291 122.820 0.097 0.000 1.902 160 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 160 A C 2.518 180.112 177.584 0.018 0.000 1.181 160 A CA 2.015 54.090 52.037 0.064 0.000 0.623 160 A CB -1.254 17.784 19.000 0.063 0.000 0.818 160 A HN 0.425 nan 8.150 nan 0.000 0.443 161 A N -0.907 121.911 122.820 -0.004 0.000 1.902 161 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 161 A C 2.294 179.864 177.584 -0.023 0.000 1.181 161 A CA 2.271 54.295 52.037 -0.023 0.000 0.623 161 A CB -1.258 17.725 19.000 -0.030 0.000 0.818 161 A HN 0.435 nan 8.150 nan 0.000 0.443 162 T N 0.330 114.880 114.554 -0.007 0.000 2.788 162 T HA 0.002 4.352 4.350 -0.000 0.000 0.268 162 T C 2.180 176.875 174.700 -0.009 0.000 1.044 162 T CA 1.472 63.567 62.100 -0.008 0.000 1.139 162 T CB -0.396 68.478 68.868 0.009 0.000 0.867 162 T HN 0.586 nan 8.240 nan 0.000 0.454 163 A N 1.213 124.037 122.820 0.005 0.000 1.930 163 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 163 A C 2.622 180.195 177.584 -0.018 0.000 1.175 163 A CA 1.713 53.749 52.037 -0.002 0.000 0.627 163 A CB -0.834 18.174 19.000 0.013 0.000 0.815 163 A HN 0.412 nan 8.150 nan 0.000 0.443 164 S N -0.236 115.449 115.700 -0.025 0.000 2.368 164 S HA -0.072 4.398 4.470 -0.000 0.000 0.225 164 S C 2.298 176.871 174.600 -0.046 0.000 1.030 164 S CA 1.237 59.411 58.200 -0.043 0.000 0.999 164 S CB -0.426 62.742 63.200 -0.053 0.000 0.844 164 S HN 0.793 nan 8.310 nan 0.000 0.459 165 A N 0.708 123.500 122.820 -0.047 0.000 1.972 165 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 165 A C 2.272 179.830 177.584 -0.042 0.000 1.169 165 A CA 1.279 53.285 52.037 -0.053 0.000 0.635 165 A CB -0.696 18.267 19.000 -0.061 0.000 0.810 165 A HN 0.358 nan 8.150 nan 0.000 0.446 166 V N -0.087 119.807 119.914 -0.033 0.000 2.427 166 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 166 V C 2.492 178.571 176.094 -0.025 0.000 1.051 166 V CA 1.599 63.883 62.300 -0.028 0.000 1.048 166 V CB -0.516 31.293 31.823 -0.023 0.000 0.666 166 V HN 0.570 nan 8.190 nan 0.000 0.456 167 L N -0.207 121.000 121.223 -0.027 0.000 2.056 167 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 167 L C 2.477 179.332 176.870 -0.026 0.000 1.078 167 L CA 1.729 56.554 54.840 -0.024 0.000 0.749 167 L CB -0.525 41.516 42.059 -0.030 0.000 0.901 167 L HN 0.386 nan 8.230 nan 0.000 0.433 168 A N -0.994 121.806 122.820 -0.033 0.000 2.147 168 A HA 0.262 4.582 4.320 -0.000 0.000 0.211 168 A C 1.504 179.068 177.584 -0.033 0.000 1.160 168 A CA 0.716 52.734 52.037 -0.033 0.000 0.781 168 A CB -0.121 18.854 19.000 -0.041 0.000 0.842 168 A HN 0.491 nan 8.150 nan 0.000 0.475 169 G N 0.170 108.949 108.800 -0.035 0.000 2.256 169 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.272 169 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.272 169 G C 0.195 175.067 174.900 -0.046 0.000 1.076 169 G CA 0.785 45.864 45.100 -0.035 0.000 0.882 169 G HN 1.647 nan 8.290 nan 0.000 0.497 170 S N -1.058 114.607 115.700 -0.058 0.000 2.689 170 S HA 0.902 5.372 4.470 -0.000 0.000 0.306 170 S C 0.513 175.056 174.600 -0.095 0.000 1.104 170 S CA 0.631 58.783 58.200 -0.081 0.000 0.973 170 S CB 2.240 65.388 63.200 -0.088 0.000 1.121 170 S HN 1.557 nan 8.310 nan 0.000 0.523 171 T N -0.844 113.633 114.554 -0.129 0.000 2.862 171 T HA 0.709 5.059 4.350 -0.000 0.000 0.276 171 T C -0.437 174.159 174.700 -0.172 0.000 0.974 171 T CA -0.677 61.341 62.100 -0.135 0.000 0.966 171 T CB 0.686 69.467 68.868 -0.145 0.000 1.072 171 T HN 0.778 nan 8.240 nan 0.000 0.538 172 V N 1.399 121.224 119.914 -0.149 0.000 2.525 172 V HA 0.581 4.701 4.120 -0.000 0.000 0.299 172 V C -0.436 175.579 176.094 -0.131 0.000 1.034 172 V CA -0.925 61.289 62.300 -0.144 0.000 0.863 172 V CB 1.622 33.396 31.823 -0.082 0.000 0.999 172 V HN 0.840 nan 8.190 nan 0.000 0.423 173 K N 3.439 123.745 120.400 -0.157 0.000 2.358 173 K HA 0.575 4.895 4.320 -0.000 0.000 0.260 173 K C -1.005 175.620 176.600 0.042 0.000 0.956 173 K CA -0.550 55.706 56.287 -0.053 0.000 0.834 173 K CB 2.036 34.498 32.500 -0.062 0.000 1.102 173 K HN 0.484 nan 8.250 nan 0.000 0.431 174 V N 6.289 126.224 119.914 0.035 0.000 2.455 174 V HA 0.341 4.461 4.120 -0.000 0.000 0.273 174 V C 0.548 176.679 176.094 0.062 0.000 1.045 174 V CA -0.384 61.941 62.300 0.042 0.000 0.976 174 V CB 0.578 32.410 31.823 0.015 0.000 0.993 174 V HN 0.558 nan 8.190 nan 0.000 0.475 175 I N 5.347 125.960 120.570 0.071 0.000 2.410 175 I HA 0.316 4.486 4.170 -0.000 0.000 0.286 175 I C -0.309 175.816 176.117 0.013 0.000 1.009 175 I CA -0.674 60.655 61.300 0.048 0.000 1.111 175 I CB 2.033 40.066 38.000 0.056 0.000 1.262 175 I HN 0.297 nan 8.210 nan 0.000 0.443 176 V N 5.833 125.749 119.914 0.003 0.000 2.470 176 V HA 0.079 4.199 4.120 -0.000 0.000 0.276 176 V C 0.411 176.494 176.094 -0.019 0.000 1.040 176 V CA -0.314 61.982 62.300 -0.007 0.000 1.008 176 V CB 0.912 32.732 31.823 -0.005 0.000 0.990 176 V HN 0.608 nan 8.190 nan 0.000 0.477 177 N N 5.097 123.782 118.700 -0.025 0.000 2.415 177 N HA 0.179 4.919 4.740 -0.000 0.000 0.246 177 N C -0.517 174.976 175.510 -0.028 0.000 1.078 177 N CA -0.092 52.937 53.050 -0.035 0.000 0.942 177 N CB 1.045 39.507 38.487 -0.042 0.000 1.140 177 N HN 0.418 nan 8.380 nan 0.000 0.501 178 V N 3.607 123.504 119.914 -0.028 0.000 2.637 178 V HA 0.035 4.155 4.120 -0.000 0.000 0.296 178 V C 0.660 176.740 176.094 -0.024 0.000 1.046 178 V CA -0.494 61.792 62.300 -0.022 0.000 1.066 178 V CB 0.389 32.200 31.823 -0.021 0.000 0.968 178 V HN 0.666 nan 8.190 nan 0.000 0.483 179 E N 4.035 124.223 120.200 -0.019 0.000 2.290 179 E HA 0.518 4.868 4.350 -0.000 0.000 0.277 179 E C 0.961 177.550 176.600 -0.018 0.000 1.035 179 E CA 0.143 56.532 56.400 -0.019 0.000 0.873 179 E CB 0.812 30.503 29.700 -0.016 0.000 1.029 179 E HN 0.897 nan 8.360 nan 0.000 0.419 180 G N 3.385 112.173 108.800 -0.020 0.000 2.475 180 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.209 180 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.209 180 G C -0.131 174.756 174.900 -0.022 0.000 1.127 180 G CA 0.110 45.199 45.100 -0.019 0.000 0.681 180 G HN 0.670 nan 8.290 nan 0.000 0.517 181 D N 1.537 121.922 120.400 -0.025 0.000 2.438 181 D HA 0.556 5.196 4.640 -0.000 0.000 0.257 181 D C -1.029 175.248 176.300 -0.038 0.000 1.148 181 D CA -1.805 52.178 54.000 -0.029 0.000 0.902 181 D CB 1.745 42.529 40.800 -0.025 0.000 1.062 181 D HN 0.132 nan 8.370 nan 0.000 0.518 182 P HA -0.094 nan 4.420 nan 0.000 0.230 182 P C 0.954 178.213 177.300 -0.068 0.000 1.158 182 P CA 0.560 63.625 63.100 -0.058 0.000 0.769 182 P CB 0.193 31.857 31.700 -0.060 0.000 0.807 183 S N -1.038 114.628 115.700 -0.057 0.000 2.496 183 S HA 0.021 4.491 4.470 -0.000 0.000 0.224 183 S C 1.960 176.526 174.600 -0.057 0.000 0.996 183 S CA 0.109 58.273 58.200 -0.060 0.000 0.927 183 S CB -1.236 61.936 63.200 -0.047 0.000 0.774 183 S HN 0.073 nan 8.310 nan 0.000 0.524 184 I N 2.105 122.647 120.570 -0.048 0.000 2.226 184 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 184 I C 2.975 179.060 176.117 -0.053 0.000 1.100 184 I CA 1.353 62.628 61.300 -0.041 0.000 1.374 184 I CB -0.615 37.366 38.000 -0.032 0.000 1.057 184 I HN 0.435 nan 8.210 nan 0.000 0.413 185 A N 0.679 123.457 122.820 -0.069 0.000 1.898 185 A HA 0.066 4.386 4.320 -0.000 0.000 0.214 185 A C 2.554 180.054 177.584 -0.140 0.000 1.183 185 A CA 1.253 53.234 52.037 -0.092 0.000 0.622 185 A CB -0.646 18.297 19.000 -0.095 0.000 0.824 185 A HN 0.382 nan 8.150 nan 0.000 0.444 186 A N 0.531 123.264 122.820 -0.145 0.000 1.933 186 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 186 A C 1.915 179.406 177.584 -0.156 0.000 1.175 186 A CA 1.748 53.673 52.037 -0.188 0.000 0.628 186 A CB -0.571 18.335 19.000 -0.157 0.000 0.814 186 A HN 0.546 nan 8.150 nan 0.000 0.444 187 N N -0.243 118.399 118.700 -0.098 0.000 2.171 187 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 187 N C 1.623 177.100 175.510 -0.056 0.000 1.021 187 N CA 1.127 54.139 53.050 -0.063 0.000 0.854 187 N CB -0.369 38.097 38.487 -0.036 0.000 0.994 187 N HN 0.390 nan 8.380 nan 0.000 0.426 188 E N 1.277 121.443 120.200 -0.057 0.000 2.097 188 E HA -0.108 4.241 4.350 -0.000 0.000 0.196 188 E C 2.143 178.726 176.600 -0.028 0.000 1.000 188 E CA 0.566 56.952 56.400 -0.025 0.000 0.804 188 E CB -0.273 29.419 29.700 -0.013 0.000 0.740 188 E HN 0.405 nan 8.360 nan 0.000 0.454 189 I N 0.255 120.728 120.570 -0.162 0.000 2.226 189 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 189 I C 2.321 178.371 176.117 -0.112 0.000 1.100 189 I CA 0.753 61.860 61.300 -0.321 0.000 1.374 189 I CB -0.190 37.397 38.000 -0.689 0.000 1.057 189 I HN 0.055 nan 8.210 nan 0.000 0.413 190 I N 0.175 120.679 120.570 -0.111 0.000 2.163 190 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 190 I C 2.708 178.831 176.117 0.009 0.000 1.081 190 I CA 1.331 62.609 61.300 -0.037 0.000 1.353 190 I CB -0.424 37.570 38.000 -0.010 0.000 1.054 190 I HN 0.054 nan 8.210 nan 0.000 0.407 191 R N 0.399 120.911 120.500 0.020 0.000 2.119 191 R HA -0.193 4.147 4.340 -0.000 0.000 0.246 191 R C 2.375 178.708 176.300 0.056 0.000 1.146 191 R CA 2.005 58.128 56.100 0.039 0.000 0.962 191 R CB -0.293 30.026 30.300 0.031 0.000 0.863 191 R HN 0.295 nan 8.270 nan 0.000 0.442 192 S N -0.203 115.555 115.700 0.096 0.000 2.474 192 S HA -0.033 4.437 4.470 -0.000 0.000 0.235 192 S C 1.546 176.204 174.600 0.098 0.000 0.997 192 S CA 0.756 59.039 58.200 0.138 0.000 0.949 192 S CB 0.087 63.486 63.200 0.333 0.000 0.766 192 S HN 0.240 nan 8.310 nan 0.000 0.517 193 M N 0.820 120.445 119.600 0.043 0.000 2.541 193 M HA 0.217 4.697 4.480 -0.000 0.000 0.252 193 M C 0.608 176.883 176.300 -0.041 0.000 1.125 193 M CA 0.588 55.825 55.300 -0.105 0.000 1.091 193 M CB -0.576 31.738 32.600 -0.476 0.000 1.420 193 M HN 0.146 nan 8.290 nan 0.000 0.486 194 K N 0.000 120.427 120.400 0.045 0.000 2.780 194 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 194 K CA 0.000 56.355 56.287 0.113 0.000 0.838 194 K CB 0.000 32.564 32.500 0.106 0.000 1.064 194 K HN 0.000 nan 8.250 nan 0.000 0.543