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 3iei_1_E DATA FIRST_RESID 25 DATA SEQUENCE GVRGTCEDAS LCKRFAVSIG YWHDPYIQHF VRLSKERKAP EINRGYFARV DATA SEQUENCE HGVSQLIKAF LRKTECHCQI VNLGAGMDTT FWRLKDEDLL SSKYFEVDFP DATA SEQUENCE MIVTRKLHSI KCKPPLSSPI LELHSEDTLQ MDGHILDSKR YAVIGADLRD DATA SEQUENCE LSELEEKLKK CNMNTQLPTL LIAECVLVYM TPEQSANLLK WAANSFERAM DATA SEQUENCE FINYEQVNMG DRFGQIMIEN LRRRQCDLAG VETCKSLESQ KERLLSNGWE DATA SEQUENCE TASAVDMMEL YNRLPRAEVS RIESLEFLDE MELLEQLMRH YCLCWATKGG DATA SEQUENCE NELGLKEITY 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 25 G C 0.000 174.835 174.900 -0.109 0.000 0.946 25 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 26 V N 1.637 121.471 119.914 -0.134 0.000 2.407 26 V HA -0.001 4.119 4.120 -0.000 0.000 0.248 26 V C 2.463 178.443 176.094 -0.190 0.000 1.055 26 V CA 1.939 64.094 62.300 -0.241 0.000 1.049 26 V CB -0.468 31.294 31.823 -0.101 0.000 0.662 26 V HN 0.293 nan 8.190 nan 0.000 0.455 27 R N 0.127 120.536 120.500 -0.152 0.000 2.328 27 R HA 0.068 4.408 4.340 -0.000 0.000 0.206 27 R C 1.876 178.132 176.300 -0.073 0.000 0.990 27 R CA 0.547 56.578 56.100 -0.114 0.000 1.085 27 R CB -0.181 29.990 30.300 -0.216 0.000 0.998 27 R HN 0.574 nan 8.270 nan 0.000 0.484 28 G N -0.356 108.395 108.800 -0.081 0.000 2.887 28 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.211 28 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.211 28 G C 1.410 176.289 174.900 -0.035 0.000 1.152 28 G CA 0.356 45.428 45.100 -0.045 0.000 0.769 28 G HN 0.328 nan 8.290 nan 0.000 0.541 29 T N -1.931 112.571 114.554 -0.087 0.000 2.867 29 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 29 T C 2.382 177.099 174.700 0.028 0.000 1.057 29 T CA 1.317 63.380 62.100 -0.063 0.000 1.136 29 T CB -0.852 67.857 68.868 -0.265 0.000 0.874 29 T HN 0.185 nan 8.240 nan 0.000 0.466 30 C N 1.672 120.989 119.300 0.029 0.000 2.413 30 C HA -0.090 4.370 4.460 -0.000 0.000 0.277 30 C C 2.763 177.793 174.990 0.067 0.000 1.228 30 C CA 1.608 60.664 59.018 0.064 0.000 1.731 30 C CB -1.321 26.459 27.740 0.067 0.000 2.042 30 C HN 0.776 nan 8.230 nan 0.000 0.468 31 E N 0.119 120.351 120.200 0.053 0.000 2.058 31 E HA -0.295 4.054 4.350 -0.000 0.000 0.194 31 E C 1.730 178.362 176.600 0.054 0.000 0.997 31 E CA 2.106 58.538 56.400 0.054 0.000 0.801 31 E CB -0.416 29.308 29.700 0.039 0.000 0.746 31 E HN 0.814 nan 8.360 nan 0.000 0.450 32 D N -0.325 120.108 120.400 0.055 0.000 2.097 32 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 32 D C 1.901 178.253 176.300 0.086 0.000 0.989 32 D CA 1.905 55.944 54.000 0.065 0.000 0.827 32 D CB -0.170 40.682 40.800 0.086 0.000 0.966 32 D HN 0.278 nan 8.370 nan 0.000 0.456 33 A N -0.169 122.732 122.820 0.135 0.000 1.883 33 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 33 A C 2.402 180.041 177.584 0.092 0.000 1.186 33 A CA 2.245 54.391 52.037 0.182 0.000 0.624 33 A CB -0.905 18.225 19.000 0.217 0.000 0.822 33 A HN 0.291 nan 8.150 nan 0.000 0.444 34 S N -0.267 115.485 115.700 0.086 0.000 2.368 34 S HA -0.081 4.389 4.470 -0.000 0.000 0.225 34 S C 1.852 176.481 174.600 0.048 0.000 1.030 34 S CA 1.365 59.614 58.200 0.082 0.000 0.999 34 S CB -0.475 62.781 63.200 0.094 0.000 0.844 34 S HN 0.486 nan 8.310 nan 0.000 0.459 35 L N 0.690 121.930 121.223 0.029 0.000 1.989 35 L HA -0.209 4.130 4.340 -0.000 0.000 0.211 35 L C 2.620 179.471 176.870 -0.031 0.000 1.071 35 L CA 1.151 55.997 54.840 0.010 0.000 0.749 35 L CB -0.662 41.395 42.059 -0.004 0.000 0.890 35 L HN 0.418 nan 8.230 nan 0.000 0.431 36 C N -0.384 118.834 119.300 -0.136 0.000 2.446 36 C HA -0.139 4.321 4.460 -0.000 0.000 0.277 36 C C 2.775 177.550 174.990 -0.358 0.000 1.275 36 C CA 0.613 59.429 59.018 -0.337 0.000 1.727 36 C CB -0.691 26.625 27.740 -0.707 0.000 2.010 36 C HN 0.426 nan 8.230 nan 0.000 0.486 37 K N 0.495 120.740 120.400 -0.259 0.000 2.057 37 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 37 K C 2.291 178.849 176.600 -0.069 0.000 1.050 37 K CA 1.209 57.500 56.287 0.007 0.000 0.935 37 K CB -0.256 32.412 32.500 0.280 0.000 0.715 37 K HN 0.437 nan 8.250 nan 0.000 0.439 38 R N 0.421 120.904 120.500 -0.028 0.000 2.096 38 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 38 R C 2.129 178.374 176.300 -0.091 0.000 1.127 38 R CA 1.224 57.286 56.100 -0.065 0.000 0.968 38 R CB -0.322 29.973 30.300 -0.009 0.000 0.861 38 R HN 0.119 nan 8.270 nan 0.000 0.440 39 F N 0.969 120.824 119.950 -0.157 0.000 2.095 39 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 39 F C 2.162 177.882 175.800 -0.134 0.000 1.104 39 F CA 1.752 59.676 58.000 -0.126 0.000 1.232 39 F CB -0.473 38.466 39.000 -0.102 0.000 0.987 39 F HN 0.150 nan 8.300 nan 0.000 0.475 40 A N -0.367 122.409 122.820 -0.074 0.000 1.902 40 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 40 A C 2.304 179.694 177.584 -0.323 0.000 1.181 40 A CA 1.868 53.815 52.037 -0.150 0.000 0.623 40 A CB -1.381 17.516 19.000 -0.173 0.000 0.818 40 A HN 0.264 nan 8.150 nan 0.000 0.443 41 V N 1.070 120.595 119.914 -0.647 0.000 2.332 41 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 41 V C 3.033 178.915 176.094 -0.353 0.000 1.055 41 V CA 2.481 64.387 62.300 -0.656 0.000 1.038 41 V CB -0.991 30.450 31.823 -0.637 0.000 0.651 41 V HN 0.847 nan 8.190 nan 0.000 0.450 42 S N -0.063 115.446 115.700 -0.319 0.000 2.419 42 S HA -0.144 4.325 4.470 -0.000 0.000 0.235 42 S C 1.832 176.268 174.600 -0.272 0.000 1.019 42 S CA 1.766 59.796 58.200 -0.283 0.000 0.982 42 S CB -0.645 62.368 63.200 -0.311 0.000 0.789 42 S HN 0.587 nan 8.310 nan 0.000 0.490 43 I N 1.031 121.437 120.570 -0.275 0.000 2.876 43 I HA 0.221 4.391 4.170 -0.000 0.000 0.264 43 I C 1.889 177.873 176.117 -0.221 0.000 1.204 43 I CA 0.710 61.884 61.300 -0.211 0.000 1.485 43 I CB -0.254 37.687 38.000 -0.098 0.000 1.103 43 I HN 0.597 nan 8.210 nan 0.000 0.446 44 G N -0.551 108.132 108.800 -0.195 0.000 2.148 44 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.157 44 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.157 44 G C 0.426 175.230 174.900 -0.160 0.000 1.012 44 G CA -0.372 44.619 45.100 -0.182 0.000 0.677 44 G HN 0.232 nan 8.290 nan 0.000 0.506 45 Y N -0.845 119.406 120.300 -0.081 0.000 2.181 45 Y HA 0.250 4.800 4.550 -0.000 0.000 0.288 45 Y C 1.669 177.839 175.900 0.450 0.000 1.146 45 Y CA 2.233 60.401 58.100 0.113 0.000 1.164 45 Y CB 0.005 38.627 38.460 0.271 0.000 0.982 45 Y HN 0.681 nan 8.280 nan 0.000 0.515 46 W N -3.041 118.465 121.300 0.344 0.000 3.042 46 W HA 0.429 5.089 4.660 0.000 0.000 0.342 46 W C -1.176 175.481 176.519 0.230 0.000 1.240 46 W CA -1.378 56.151 57.345 0.308 0.000 1.166 46 W CB 0.212 29.884 29.460 0.353 0.000 1.469 46 W HN -0.327 nan 8.180 nan 0.000 0.579 47 H N 1.957 121.209 119.070 0.303 0.000 2.517 47 H HA 0.291 4.847 4.556 -0.000 0.000 0.317 47 H C -1.360 174.089 175.328 0.201 0.000 1.080 47 H CA 0.144 56.270 56.048 0.130 0.000 1.301 47 H CB 1.429 31.259 29.762 0.113 0.000 1.425 47 H HN 0.560 nan 8.280 nan 0.000 0.471 48 D N 7.411 127.581 120.400 -0.383 0.000 2.351 48 D HA 0.102 4.742 4.640 -0.000 0.000 0.235 48 D C -2.187 173.889 176.300 -0.374 0.000 1.331 48 D CA -1.387 52.482 54.000 -0.219 0.000 0.959 48 D CB 1.591 42.446 40.800 0.092 0.000 1.432 48 D HN 0.365 nan 8.370 nan 0.000 0.544 49 P HA 0.026 nan 4.420 nan 0.000 0.245 49 P C 0.682 177.619 177.300 -0.605 0.000 1.212 49 P CA 0.396 63.137 63.100 -0.598 0.000 0.774 49 P CB 0.121 31.413 31.700 -0.681 0.000 0.999 50 Y N -1.056 119.151 120.300 -0.155 0.000 2.503 50 Y HA 0.209 4.759 4.550 -0.000 0.000 0.277 50 Y C 2.421 178.242 175.900 -0.132 0.000 1.102 50 Y CA -0.141 57.877 58.100 -0.137 0.000 1.261 50 Y CB -0.443 37.924 38.460 -0.155 0.000 1.096 50 Y HN -0.176 nan 8.280 nan 0.000 0.546 51 I N 1.293 121.912 120.570 0.080 0.000 2.454 51 I HA -0.330 3.840 4.170 -0.000 0.000 0.254 51 I C 2.386 178.501 176.117 -0.003 0.000 1.156 51 I CA 1.280 62.676 61.300 0.160 0.000 1.433 51 I CB -0.166 37.918 38.000 0.141 0.000 1.082 51 I HN 0.379 nan 8.210 nan 0.000 0.432 52 Q N -0.436 119.222 119.800 -0.236 0.000 2.197 52 Q HA -0.282 4.058 4.340 -0.000 0.000 0.207 52 Q C 1.502 177.302 176.000 -0.333 0.000 0.984 52 Q CA 1.704 57.315 55.803 -0.321 0.000 0.869 52 Q CB -0.744 27.716 28.738 -0.462 0.000 0.906 52 Q HN 0.593 nan 8.270 nan 0.000 0.426 53 H N -1.157 117.765 119.070 -0.247 0.000 2.555 53 H HA 0.071 4.627 4.556 -0.000 0.000 0.269 53 H C 0.694 175.736 175.328 -0.477 0.000 0.988 53 H CA 0.620 56.415 56.048 -0.423 0.000 1.178 53 H CB 0.078 29.458 29.762 -0.637 0.000 1.373 53 H HN 0.399 nan 8.280 nan 0.000 0.588 54 F N -0.585 119.386 119.950 0.035 0.000 2.724 54 F HA 0.268 4.795 4.527 -0.000 0.000 0.306 54 F C 0.572 176.396 175.800 0.041 0.000 1.100 54 F CA -0.098 57.929 58.000 0.046 0.000 1.255 54 F CB 1.424 40.457 39.000 0.056 0.000 1.072 54 F HN -0.166 nan 8.300 nan 0.000 0.589 55 V N 0.716 120.730 119.914 0.166 0.000 3.098 55 V HA 0.339 4.459 4.120 -0.000 0.000 0.294 55 V C -0.920 175.204 176.094 0.051 0.000 1.351 55 V CA -1.228 61.139 62.300 0.112 0.000 0.999 55 V CB 1.958 33.853 31.823 0.120 0.000 1.104 55 V HN 0.198 nan 8.190 nan 0.000 0.438 56 R N 3.806 124.332 120.500 0.043 0.000 2.774 56 R HA 0.441 4.781 4.340 -0.000 0.000 0.269 56 R C -0.720 175.597 176.300 0.028 0.000 1.068 56 R CA -0.441 55.674 56.100 0.025 0.000 1.180 56 R CB 0.606 30.923 30.300 0.028 0.000 1.077 56 R HN 0.536 nan 8.270 nan 0.000 0.513 57 L N 1.788 123.024 121.223 0.022 0.000 2.261 57 L HA 0.182 4.522 4.340 -0.000 0.000 0.289 57 L C -0.108 176.818 176.870 0.094 0.000 1.059 57 L CA 0.304 55.174 54.840 0.049 0.000 0.816 57 L CB 1.205 43.269 42.059 0.008 0.000 1.191 57 L HN 0.808 nan 8.230 nan 0.000 0.431 58 S N 3.655 119.446 115.700 0.151 0.000 2.568 58 S HA 0.132 4.602 4.470 -0.000 0.000 0.282 58 S C 1.030 175.758 174.600 0.214 0.000 1.338 58 S CA 0.079 58.352 58.200 0.122 0.000 1.045 58 S CB 0.485 63.687 63.200 0.003 0.000 0.873 58 S HN 0.793 nan 8.310 nan 0.000 0.516 59 K N 1.742 122.210 120.400 0.113 0.000 2.360 59 K HA 0.211 4.530 4.320 -0.000 0.000 0.196 59 K C -0.014 176.656 176.600 0.117 0.000 1.049 59 K CA 0.137 56.504 56.287 0.133 0.000 1.049 59 K CB 0.379 32.920 32.500 0.068 0.000 0.881 59 K HN 0.589 nan 8.250 nan 0.000 0.542 60 E N 1.707 121.913 120.200 0.011 0.000 2.289 60 E HA 0.143 4.493 4.350 -0.000 0.000 0.278 60 E C -0.536 176.012 176.600 -0.087 0.000 1.032 60 E CA -0.322 56.053 56.400 -0.041 0.000 0.854 60 E CB 0.908 30.554 29.700 -0.090 0.000 1.046 60 E HN 0.062 nan 8.360 nan 0.000 0.409 61 R N 2.427 122.945 120.500 0.031 0.000 2.784 61 R HA 0.123 4.463 4.340 -0.000 0.000 0.266 61 R C 0.188 176.470 176.300 -0.029 0.000 1.044 61 R CA 0.519 56.672 56.100 0.088 0.000 1.151 61 R CB 0.381 30.747 30.300 0.110 0.000 1.037 61 R HN 0.551 nan 8.270 nan 0.000 0.478 62 K N -0.564 119.849 120.400 0.022 0.000 2.548 62 K HA 0.560 4.880 4.320 -0.000 0.000 0.282 62 K C -1.455 175.195 176.600 0.083 0.000 1.006 62 K CA -1.055 55.228 56.287 -0.007 0.000 0.892 62 K CB 1.396 33.817 32.500 -0.132 0.000 1.499 62 K HN 0.489 nan 8.250 nan 0.000 0.433 63 A N 1.627 124.490 122.820 0.071 0.000 2.548 63 A HA 0.208 4.528 4.320 -0.000 0.000 0.247 63 A C -1.771 175.883 177.584 0.116 0.000 1.067 63 A CA -1.012 51.078 52.037 0.090 0.000 0.757 63 A CB -0.468 18.578 19.000 0.078 0.000 0.996 63 A HN 0.628 nan 8.150 nan 0.000 0.504 64 P HA -0.162 nan 4.420 nan 0.000 0.218 64 P C 0.929 178.297 177.300 0.113 0.000 1.146 64 P CA 1.413 64.607 63.100 0.157 0.000 0.813 64 P CB 0.216 32.005 31.700 0.149 0.000 0.778 65 E N -0.603 119.642 120.200 0.075 0.000 2.097 65 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 65 E C 1.909 178.546 176.600 0.062 0.000 1.000 65 E CA 1.086 57.513 56.400 0.046 0.000 0.804 65 E CB -0.910 28.811 29.700 0.037 0.000 0.740 65 E HN 0.285 nan 8.360 nan 0.000 0.454 66 I N 1.032 121.659 120.570 0.096 0.000 2.179 66 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 66 I C 1.831 178.058 176.117 0.184 0.000 1.088 66 I CA 0.872 62.258 61.300 0.144 0.000 1.357 66 I CB -0.319 37.781 38.000 0.166 0.000 1.051 66 I HN 0.129 nan 8.210 nan 0.000 0.409 67 N N 0.979 119.728 118.700 0.082 0.000 2.120 67 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 67 N C 1.937 177.295 175.510 -0.253 0.000 1.024 67 N CA 1.250 54.213 53.050 -0.145 0.000 0.852 67 N CB -0.358 37.885 38.487 -0.406 0.000 1.003 67 N HN 0.352 nan 8.380 nan 0.000 0.424 68 R N 0.191 120.639 120.500 -0.088 0.000 2.096 68 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 68 R C 2.305 178.732 176.300 0.210 0.000 1.127 68 R CA 1.254 57.444 56.100 0.150 0.000 0.968 68 R CB -0.526 29.894 30.300 0.199 0.000 0.861 68 R HN 0.254 nan 8.270 nan 0.000 0.440 69 G N -0.117 108.732 108.800 0.081 0.000 2.421 69 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 69 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 69 G C 1.068 175.916 174.900 -0.086 0.000 1.171 69 G CA 0.559 45.645 45.100 -0.023 0.000 0.775 69 G HN 0.272 nan 8.290 nan 0.000 0.543 70 Y N -0.370 119.926 120.300 -0.007 0.000 2.165 70 Y HA -0.128 4.422 4.550 0.000 0.000 0.286 70 Y C 2.418 178.316 175.900 -0.003 0.000 1.155 70 Y CA 1.624 59.733 58.100 0.016 0.000 1.164 70 Y CB -0.423 38.145 38.460 0.179 0.000 0.978 70 Y HN 0.235 nan 8.280 nan 0.000 0.513 71 F N 0.216 120.288 119.950 0.203 0.000 2.095 71 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 71 F C 2.306 178.123 175.800 0.028 0.000 1.104 71 F CA 1.437 59.543 58.000 0.178 0.000 1.232 71 F CB -0.781 38.444 39.000 0.375 0.000 0.987 71 F HN -0.027 nan 8.300 nan 0.000 0.475 72 A N 0.943 123.750 122.820 -0.023 0.000 1.908 72 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 72 A C 2.425 179.864 177.584 -0.241 0.000 1.181 72 A CA 1.845 53.820 52.037 -0.103 0.000 0.627 72 A CB -1.000 18.104 19.000 0.173 0.000 0.818 72 A HN 0.535 nan 8.150 nan 0.000 0.445 73 R N -0.328 119.986 120.500 -0.310 0.000 2.082 73 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 73 R C 1.931 177.895 176.300 -0.559 0.000 1.136 73 R CA 2.253 58.005 56.100 -0.581 0.000 0.935 73 R CB -0.666 29.064 30.300 -0.951 0.000 0.842 73 R HN 0.258 nan 8.270 nan 0.000 0.430 74 V N 0.574 120.130 119.914 -0.598 0.000 2.407 74 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 74 V C 2.288 178.042 176.094 -0.566 0.000 1.055 74 V CA 2.306 64.211 62.300 -0.657 0.000 1.049 74 V CB -0.763 30.398 31.823 -1.104 0.000 0.662 74 V HN 0.539 nan 8.190 nan 0.000 0.455 75 H N 0.407 119.049 119.070 -0.713 0.000 2.321 75 H HA -0.074 4.482 4.556 -0.000 0.000 0.300 75 H C 2.228 177.350 175.328 -0.342 0.000 1.087 75 H CA 2.018 57.721 56.048 -0.575 0.000 1.319 75 H CB -0.552 28.718 29.762 -0.819 0.000 1.379 75 H HN 0.352 nan 8.280 nan 0.000 0.501 76 G N -0.152 108.524 108.800 -0.207 0.000 2.433 76 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 76 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 76 G C 1.855 176.622 174.900 -0.222 0.000 1.186 76 G CA 1.201 46.208 45.100 -0.155 0.000 0.779 76 G HN 0.373 nan 8.290 nan 0.000 0.543 77 V N 0.790 120.556 119.914 -0.247 0.000 2.287 77 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 77 V C 3.052 179.009 176.094 -0.228 0.000 1.053 77 V CA 2.349 64.515 62.300 -0.223 0.000 1.027 77 V CB -0.569 31.116 31.823 -0.230 0.000 0.646 77 V HN 0.489 nan 8.190 nan 0.000 0.447 78 S N -1.183 114.354 115.700 -0.272 0.000 2.370 78 S HA -0.260 4.210 4.470 -0.000 0.000 0.226 78 S C 2.069 176.527 174.600 -0.237 0.000 1.033 78 S CA 1.594 59.649 58.200 -0.241 0.000 1.011 78 S CB -0.248 62.783 63.200 -0.281 0.000 0.852 78 S HN 0.595 nan 8.310 nan 0.000 0.457 79 Q N 0.661 120.273 119.800 -0.313 0.000 2.084 79 Q HA -0.024 4.316 4.340 -0.000 0.000 0.202 79 Q C 2.331 178.213 176.000 -0.196 0.000 0.978 79 Q CA 1.236 56.884 55.803 -0.258 0.000 0.844 79 Q CB -0.607 27.977 28.738 -0.257 0.000 0.898 79 Q HN 0.561 nan 8.270 nan 0.000 0.426 80 L N -0.078 121.006 121.223 -0.232 0.000 2.056 80 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 80 L C 2.411 179.205 176.870 -0.125 0.000 1.078 80 L CA 0.733 55.423 54.840 -0.250 0.000 0.749 80 L CB -0.434 41.408 42.059 -0.362 0.000 0.901 80 L HN 0.163 nan 8.230 nan 0.000 0.433 81 I N -0.077 120.425 120.570 -0.112 0.000 2.179 81 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 81 I C 2.537 178.679 176.117 0.042 0.000 1.088 81 I CA 1.525 62.805 61.300 -0.034 0.000 1.357 81 I CB -0.288 37.688 38.000 -0.041 0.000 1.051 81 I HN 0.189 nan 8.210 nan 0.000 0.409 82 K N 0.740 121.130 120.400 -0.017 0.000 2.097 82 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 82 K C 2.235 178.839 176.600 0.006 0.000 1.049 82 K CA 1.397 57.681 56.287 -0.005 0.000 0.933 82 K CB -0.240 32.234 32.500 -0.044 0.000 0.717 82 K HN 0.329 nan 8.250 nan 0.000 0.442 83 A N 0.934 123.749 122.820 -0.008 0.000 1.898 83 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 83 A C 1.970 179.582 177.584 0.047 0.000 1.181 83 A CA 1.056 53.091 52.037 -0.002 0.000 0.620 83 A CB -0.616 18.361 19.000 -0.037 0.000 0.819 83 A HN 0.355 nan 8.150 nan 0.000 0.442 84 F N 0.633 120.550 119.950 -0.054 0.000 2.102 84 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 84 F C 1.892 177.683 175.800 -0.014 0.000 1.105 84 F CA 1.663 59.645 58.000 -0.029 0.000 1.239 84 F CB -0.207 38.768 39.000 -0.041 0.000 0.991 84 F HN 0.132 nan 8.300 nan 0.000 0.474 85 L N -0.122 121.156 121.223 0.092 0.000 2.083 85 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 85 L C 2.679 179.510 176.870 -0.065 0.000 1.083 85 L CA 1.332 56.176 54.840 0.006 0.000 0.752 85 L CB -0.669 41.436 42.059 0.077 0.000 0.899 85 L HN 0.086 nan 8.230 nan 0.000 0.433 86 R N -0.093 120.378 120.500 -0.047 0.000 2.073 86 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 86 R C 2.383 178.634 176.300 -0.082 0.000 1.134 86 R CA 1.040 57.110 56.100 -0.050 0.000 0.952 86 R CB -0.121 30.160 30.300 -0.032 0.000 0.850 86 R HN 0.194 nan 8.270 nan 0.000 0.433 87 K N -0.033 120.296 120.400 -0.118 0.000 2.103 87 K HA -0.098 4.221 4.320 -0.000 0.000 0.207 87 K C 2.003 178.496 176.600 -0.178 0.000 1.048 87 K CA 1.936 58.142 56.287 -0.135 0.000 0.930 87 K CB -0.483 31.932 32.500 -0.141 0.000 0.716 87 K HN 0.378 nan 8.250 nan 0.000 0.444 88 T N -1.903 112.479 114.554 -0.287 0.000 3.107 88 T HA 0.093 4.443 4.350 -0.000 0.000 0.249 88 T C 0.231 174.874 174.700 -0.095 0.000 1.096 88 T CA -0.099 61.852 62.100 -0.248 0.000 1.012 88 T CB -0.123 68.474 68.868 -0.453 0.000 0.977 88 T HN 0.259 nan 8.240 nan 0.000 0.527 89 E N -0.520 119.634 120.200 -0.077 0.000 2.360 89 E HA -0.249 4.101 4.350 -0.000 0.000 0.238 89 E C 0.378 176.986 176.600 0.014 0.000 1.186 89 E CA 0.138 56.523 56.400 -0.025 0.000 0.719 89 E CB -2.455 27.236 29.700 -0.015 0.000 1.236 89 E HN 0.725 nan 8.360 nan 0.000 0.386 90 C N -1.495 117.806 119.300 0.002 0.000 4.378 90 C HA -0.234 4.226 4.460 -0.000 0.000 0.279 90 C C 0.833 175.884 174.990 0.102 0.000 1.481 90 C CA 1.133 60.181 59.018 0.050 0.000 1.849 90 C CB -2.209 25.565 27.740 0.057 0.000 1.542 90 C HN 0.745 nan 8.230 nan 0.000 0.743 91 H N 0.640 119.701 119.070 -0.014 0.000 3.014 91 H HA 0.504 5.059 4.556 -0.000 0.000 0.266 91 H C 0.230 175.568 175.328 0.017 0.000 1.455 91 H CA 0.632 56.685 56.048 0.009 0.000 1.402 91 H CB -0.280 29.481 29.762 -0.002 0.000 1.626 91 H HN 0.808 nan 8.280 nan 0.000 0.520 92 C N 2.093 121.328 119.300 -0.108 0.000 3.176 92 C HA 0.458 4.918 4.460 -0.000 0.000 0.343 92 C C -1.542 173.497 174.990 0.082 0.000 1.332 92 C CA -1.186 57.830 59.018 -0.003 0.000 1.200 92 C CB 1.157 28.957 27.740 0.099 0.000 1.440 92 C HN 0.690 nan 8.230 nan 0.000 0.458 93 Q N 0.401 120.271 119.800 0.117 0.000 2.348 93 Q HA 0.828 5.168 4.340 -0.000 0.000 0.271 93 Q C -1.131 174.884 176.000 0.026 0.000 1.067 93 Q CA -0.577 55.297 55.803 0.118 0.000 0.839 93 Q CB 2.530 31.352 28.738 0.140 0.000 1.354 93 Q HN 0.684 nan 8.270 nan 0.000 0.447 94 I N 1.358 121.905 120.570 -0.038 0.000 2.465 94 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 94 I C -0.974 174.957 176.117 -0.311 0.000 1.014 94 I CA -1.002 60.127 61.300 -0.284 0.000 1.093 94 I CB 2.000 39.740 38.000 -0.433 0.000 1.267 94 I HN 0.241 nan 8.210 nan 0.000 0.431 95 V N 5.144 124.866 119.914 -0.321 0.000 2.380 95 V HA 0.310 4.429 4.120 -0.000 0.000 0.286 95 V C -0.302 175.640 176.094 -0.253 0.000 1.015 95 V CA -0.681 61.492 62.300 -0.211 0.000 0.834 95 V CB 1.495 33.220 31.823 -0.164 0.000 1.009 95 V HN 0.632 nan 8.190 nan 0.000 0.428 96 N N 5.268 123.838 118.700 -0.216 0.000 2.437 96 N HA 0.403 5.143 4.740 -0.000 0.000 0.243 96 N C -0.761 174.711 175.510 -0.063 0.000 1.041 96 N CA -0.226 52.741 53.050 -0.139 0.000 0.940 96 N CB 0.941 39.403 38.487 -0.041 0.000 1.133 96 N HN 0.621 nan 8.380 nan 0.000 0.506 97 L N 2.226 123.404 121.223 -0.074 0.000 2.265 97 L HA 0.384 4.724 4.340 -0.000 0.000 0.288 97 L C 1.307 178.172 176.870 -0.008 0.000 1.058 97 L CA -0.705 54.118 54.840 -0.029 0.000 0.809 97 L CB 1.091 43.156 42.059 0.009 0.000 1.179 97 L HN 0.726 nan 8.230 nan 0.000 0.429 98 G N 2.620 111.406 108.800 -0.023 0.000 2.298 98 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.287 98 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.287 98 G C 0.836 175.760 174.900 0.040 0.000 1.075 98 G CA 0.243 45.343 45.100 -0.000 0.000 0.960 98 G HN 0.899 nan 8.290 nan 0.000 0.502 99 A N -0.468 122.373 122.820 0.035 0.000 2.066 99 A HA 0.490 4.809 4.320 -0.000 0.000 0.218 99 A C 2.858 180.479 177.584 0.062 0.000 1.157 99 A CA 1.930 54.005 52.037 0.063 0.000 0.670 99 A CB -0.534 18.522 19.000 0.092 0.000 0.804 99 A HN 2.689 nan 8.150 nan 0.000 0.453 100 G N -0.358 108.472 108.800 0.050 0.000 2.614 100 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.303 100 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.303 100 G C 0.547 175.428 174.900 -0.031 0.000 1.270 100 G CA 0.643 45.765 45.100 0.037 0.000 0.988 100 G HN 0.371 nan 8.290 nan 0.000 0.551 101 M N 1.945 121.496 119.600 -0.081 0.000 2.631 101 M HA 0.215 4.694 4.480 -0.000 0.000 0.241 101 M C 0.712 176.854 176.300 -0.264 0.000 1.255 101 M CA -0.363 54.738 55.300 -0.332 0.000 0.983 101 M CB -1.092 31.354 32.600 -0.257 0.000 1.580 101 M HN 0.538 nan 8.290 nan 0.000 0.464 102 D N 1.760 122.136 120.400 -0.041 0.000 2.488 102 D HA -0.030 4.610 4.640 -0.000 0.000 0.238 102 D C 0.681 177.093 176.300 0.187 0.000 1.138 102 D CA 0.786 54.843 54.000 0.094 0.000 0.873 102 D CB 1.404 42.287 40.800 0.139 0.000 1.183 102 D HN 0.356 nan 8.370 nan 0.000 0.458 103 T N -0.560 114.158 114.554 0.273 0.000 3.085 103 T HA 0.051 4.400 4.350 -0.000 0.000 0.264 103 T C 1.567 176.480 174.700 0.354 0.000 1.019 103 T CA -0.245 62.131 62.100 0.460 0.000 0.910 103 T CB 0.267 69.384 68.868 0.416 0.000 1.059 103 T HN 0.278 nan 8.240 nan 0.000 0.542 104 T N 1.968 116.643 114.554 0.202 0.000 2.699 104 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 104 T C 1.188 175.808 174.700 -0.132 0.000 1.036 104 T CA 1.631 63.782 62.100 0.084 0.000 1.147 104 T CB -0.609 68.352 68.868 0.155 0.000 0.862 104 T HN 0.493 nan 8.240 nan 0.000 0.446 105 F N 0.815 120.392 119.950 -0.621 0.000 2.091 105 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 105 F C 2.097 177.474 175.800 -0.706 0.000 1.103 105 F CA 1.360 58.714 58.000 -1.077 0.000 1.228 105 F CB -0.448 37.526 39.000 -1.708 0.000 0.984 105 F HN 0.249 nan 8.300 nan 0.000 0.477 106 W N 0.716 121.614 121.300 -0.669 0.000 2.388 106 W HA -0.085 4.575 4.660 0.000 0.000 0.294 106 W C 2.565 178.755 176.519 -0.548 0.000 1.212 106 W CA 1.222 58.051 57.345 -0.860 0.000 1.271 106 W CB -0.941 27.733 29.460 -1.311 0.000 1.126 106 W HN 0.083 nan 8.180 nan 0.000 0.535 107 R N 0.259 120.727 120.500 -0.052 0.000 2.075 107 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 107 R C 2.288 178.582 176.300 -0.010 0.000 1.126 107 R CA 1.131 57.288 56.100 0.095 0.000 0.963 107 R CB -0.866 29.537 30.300 0.172 0.000 0.858 107 R HN 0.214 nan 8.270 nan 0.000 0.435 108 L N 0.871 122.023 121.223 -0.119 0.000 2.046 108 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 108 L C 2.656 179.420 176.870 -0.176 0.000 1.077 108 L CA 1.334 56.102 54.840 -0.120 0.000 0.747 108 L CB -0.410 41.582 42.059 -0.112 0.000 0.896 108 L HN 0.167 nan 8.230 nan 0.000 0.432 109 K N 0.154 120.341 120.400 -0.355 0.000 2.103 109 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 109 K C 1.540 178.054 176.600 -0.144 0.000 1.048 109 K CA 1.760 57.839 56.287 -0.348 0.000 0.930 109 K CB 0.014 32.139 32.500 -0.624 0.000 0.716 109 K HN 0.213 nan 8.250 nan 0.000 0.444 110 D N 0.825 121.190 120.400 -0.058 0.000 2.264 110 D HA -0.098 4.542 4.640 -0.000 0.000 0.208 110 D C 0.670 176.992 176.300 0.038 0.000 0.966 110 D CA 0.995 55.024 54.000 0.048 0.000 0.864 110 D CB 0.147 41.045 40.800 0.164 0.000 0.933 110 D HN 0.402 nan 8.370 nan 0.000 0.499 111 E N 0.185 120.393 120.200 0.013 0.000 2.444 111 E HA 0.014 4.364 4.350 -0.000 0.000 0.191 111 E C -0.325 176.272 176.600 -0.004 0.000 1.041 111 E CA -0.115 56.295 56.400 0.016 0.000 0.883 111 E CB 0.528 30.241 29.700 0.021 0.000 1.024 111 E HN -0.040 nan 8.360 nan 0.000 0.470 112 D N 0.427 120.814 120.400 -0.022 0.000 2.981 112 D HA -0.163 4.477 4.640 -0.000 0.000 0.223 112 D C -0.978 175.307 176.300 -0.026 0.000 1.151 112 D CA 0.737 54.722 54.000 -0.025 0.000 0.827 112 D CB -1.129 39.667 40.800 -0.008 0.000 1.101 112 D HN 0.227 nan 8.370 nan 0.000 0.426 113 L N 0.452 121.650 121.223 -0.042 0.000 2.280 113 L HA 0.503 4.843 4.340 -0.000 0.000 0.287 113 L C -0.319 176.523 176.870 -0.047 0.000 1.023 113 L CA -0.743 54.082 54.840 -0.025 0.000 0.819 113 L CB 1.366 43.420 42.059 -0.009 0.000 1.212 113 L HN -0.133 nan 8.230 nan 0.000 0.420 114 L N 3.216 124.437 121.223 -0.004 0.000 2.441 114 L HA 0.404 4.744 4.340 -0.000 0.000 0.270 114 L C 0.303 177.229 176.870 0.092 0.000 0.973 114 L CA -0.149 54.706 54.840 0.023 0.000 0.842 114 L CB 1.977 44.042 42.059 0.010 0.000 1.239 114 L HN 0.669 nan 8.230 nan 0.000 0.406 115 S N 1.688 117.482 115.700 0.156 0.000 2.608 115 S HA 0.267 4.737 4.470 -0.000 0.000 0.261 115 S C 1.252 175.940 174.600 0.146 0.000 1.314 115 S CA 0.097 58.395 58.200 0.163 0.000 0.992 115 S CB 0.763 64.088 63.200 0.208 0.000 0.935 115 S HN 0.564 nan 8.310 nan 0.000 0.564 116 S N 0.808 116.581 115.700 0.121 0.000 2.359 116 S HA -0.017 4.453 4.470 -0.000 0.000 0.224 116 S C 0.714 175.371 174.600 0.095 0.000 1.035 116 S CA 1.386 59.650 58.200 0.106 0.000 1.018 116 S CB -0.458 62.783 63.200 0.068 0.000 0.876 116 S HN 0.795 nan 8.310 nan 0.000 0.448 117 K N -0.758 119.700 120.400 0.097 0.000 2.543 117 K HA 0.366 4.686 4.320 -0.000 0.000 0.255 117 K C -2.196 174.404 176.600 -0.001 0.000 0.934 117 K CA -0.597 55.678 56.287 -0.021 0.000 0.810 117 K CB 1.509 33.910 32.500 -0.165 0.000 1.315 117 K HN 0.134 nan 8.250 nan 0.000 0.433 118 Y N 3.982 124.155 120.300 -0.211 0.000 2.331 118 Y HA 0.484 5.034 4.550 -0.000 0.000 0.338 118 Y C -1.520 174.168 175.900 -0.354 0.000 0.976 118 Y CA -0.580 57.469 58.100 -0.084 0.000 1.137 118 Y CB 0.703 39.228 38.460 0.108 0.000 1.172 118 Y HN 0.426 nan 8.280 nan 0.000 0.478 119 F N 3.739 123.589 119.950 -0.168 0.000 2.495 119 F HA 0.481 5.008 4.527 -0.000 0.000 0.327 119 F C -0.291 175.414 175.800 -0.159 0.000 1.103 119 F CA -0.841 57.063 58.000 -0.160 0.000 0.949 119 F CB 1.703 40.629 39.000 -0.124 0.000 1.142 119 F HN 0.389 nan 8.300 nan 0.000 0.457 120 E N 1.811 122.039 120.200 0.046 0.000 2.238 120 E HA 0.688 5.038 4.350 -0.000 0.000 0.267 120 E C -1.453 175.158 176.600 0.018 0.000 0.887 120 E CA -0.958 55.469 56.400 0.044 0.000 0.769 120 E CB 3.061 32.803 29.700 0.070 0.000 1.187 120 E HN 0.272 nan 8.360 nan 0.000 0.416 121 V N 2.369 122.286 119.914 0.004 0.000 2.656 121 V HA 0.483 4.603 4.120 -0.000 0.000 0.307 121 V C -0.351 175.713 176.094 -0.051 0.000 1.051 121 V CA -0.639 61.644 62.300 -0.028 0.000 0.893 121 V CB 1.991 33.783 31.823 -0.050 0.000 0.999 121 V HN 0.722 nan 8.190 nan 0.000 0.426 122 D N 1.142 121.501 120.400 -0.067 0.000 2.692 122 D HA 0.392 5.032 4.640 -0.000 0.000 0.303 122 D C -0.994 175.239 176.300 -0.111 0.000 1.278 122 D CA -0.541 53.399 54.000 -0.099 0.000 0.852 122 D CB 1.985 42.788 40.800 0.004 0.000 1.375 122 D HN 0.249 nan 8.370 nan 0.000 0.453 123 F N 0.952 120.887 119.950 -0.025 0.000 2.602 123 F HA 0.088 4.615 4.527 -0.000 0.000 0.367 123 F C -1.031 174.719 175.800 -0.083 0.000 1.126 123 F CA -0.784 57.182 58.000 -0.057 0.000 1.321 123 F CB 0.390 39.357 39.000 -0.054 0.000 1.094 123 F HN 0.266 nan 8.300 nan 0.000 0.594 124 P HA -0.294 nan 4.420 nan 0.000 0.217 124 P C 1.836 179.090 177.300 -0.078 0.000 1.151 124 P CA 1.714 64.679 63.100 -0.224 0.000 0.849 124 P CB -0.028 31.263 31.700 -0.683 0.000 0.787 125 M N -1.431 118.162 119.600 -0.011 0.000 2.117 125 M HA -0.145 4.335 4.480 -0.000 0.000 0.262 125 M C 1.574 177.927 176.300 0.087 0.000 1.065 125 M CA 1.939 57.261 55.300 0.036 0.000 1.114 125 M CB -0.373 32.221 32.600 -0.009 0.000 1.361 125 M HN -0.211 nan 8.290 nan 0.000 0.408 126 I N -0.140 120.498 120.570 0.114 0.000 2.252 126 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 126 I C 2.436 178.627 176.117 0.124 0.000 1.102 126 I CA 1.071 62.443 61.300 0.120 0.000 1.385 126 I CB -1.559 36.523 38.000 0.138 0.000 1.064 126 I HN 0.200 nan 8.210 nan 0.000 0.414 127 V N 0.906 120.894 119.914 0.122 0.000 2.343 127 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 127 V C 2.598 178.795 176.094 0.172 0.000 1.051 127 V CA 2.207 64.586 62.300 0.132 0.000 1.036 127 V CB -1.082 30.811 31.823 0.116 0.000 0.654 127 V HN 0.433 nan 8.190 nan 0.000 0.451 128 T N -0.145 114.525 114.554 0.194 0.000 2.684 128 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 128 T C 2.047 176.859 174.700 0.186 0.000 1.036 128 T CA 1.808 64.024 62.100 0.192 0.000 1.148 128 T CB -0.255 68.728 68.868 0.190 0.000 0.863 128 T HN 0.471 nan 8.240 nan 0.000 0.436 129 R N 0.794 121.401 120.500 0.178 0.000 2.073 129 R HA -0.045 4.295 4.340 -0.000 0.000 0.234 129 R C 2.598 179.071 176.300 0.288 0.000 1.134 129 R CA 1.422 57.652 56.100 0.218 0.000 0.952 129 R CB -0.235 30.171 30.300 0.177 0.000 0.850 129 R HN 0.322 nan 8.270 nan 0.000 0.433 130 K N 1.115 121.671 120.400 0.260 0.000 2.057 130 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 130 K C 2.083 178.912 176.600 0.380 0.000 1.049 130 K CA 1.149 57.638 56.287 0.338 0.000 0.931 130 K CB -0.039 32.581 32.500 0.199 0.000 0.714 130 K HN 0.102 nan 8.250 nan 0.000 0.440 131 L N -0.124 121.267 121.223 0.280 0.000 2.131 131 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 131 L C 2.582 179.590 176.870 0.231 0.000 1.092 131 L CA 1.393 56.377 54.840 0.240 0.000 0.759 131 L CB -0.719 41.446 42.059 0.177 0.000 0.903 131 L HN 0.379 nan 8.230 nan 0.000 0.435 132 H N 0.123 119.275 119.070 0.138 0.000 2.321 132 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 132 H C 2.428 177.804 175.328 0.080 0.000 1.087 132 H CA 1.768 57.874 56.048 0.096 0.000 1.319 132 H CB 0.021 29.837 29.762 0.089 0.000 1.379 132 H HN 0.093 nan 8.280 nan 0.000 0.501 133 S N -0.191 115.534 115.700 0.042 0.000 2.370 133 S HA -0.128 4.342 4.470 -0.000 0.000 0.226 133 S C 2.354 176.862 174.600 -0.152 0.000 1.033 133 S CA 1.418 59.553 58.200 -0.109 0.000 1.011 133 S CB -0.285 62.901 63.200 -0.023 0.000 0.852 133 S HN 0.396 nan 8.310 nan 0.000 0.457 134 I N 1.131 121.724 120.570 0.039 0.000 2.179 134 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 134 I C 2.511 178.627 176.117 -0.002 0.000 1.088 134 I CA 1.256 62.592 61.300 0.059 0.000 1.357 134 I CB -0.235 37.924 38.000 0.265 0.000 1.051 134 I HN 0.204 nan 8.210 nan 0.000 0.409 135 K N 0.194 120.603 120.400 0.015 0.000 2.147 135 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 135 K C 2.165 178.725 176.600 -0.068 0.000 1.049 135 K CA 1.490 57.778 56.287 0.001 0.000 0.936 135 K CB -0.105 32.424 32.500 0.049 0.000 0.722 135 K HN 0.370 nan 8.250 nan 0.000 0.446 136 C N 1.020 120.225 119.300 -0.160 0.000 2.464 136 C HA 0.089 4.549 4.460 -0.000 0.000 0.278 136 C C 0.174 175.055 174.990 -0.183 0.000 1.375 136 C CA 0.099 59.001 59.018 -0.193 0.000 1.761 136 C CB -0.304 27.250 27.740 -0.310 0.000 1.944 136 C HN 0.201 nan 8.230 nan 0.000 0.509 137 K N 0.612 120.877 120.400 -0.225 0.000 2.521 137 K HA 0.258 4.578 4.320 -0.000 0.000 0.248 137 K C -2.143 174.312 176.600 -0.240 0.000 0.978 137 K CA -2.010 54.091 56.287 -0.309 0.000 0.947 137 K CB 0.976 33.127 32.500 -0.582 0.000 1.165 137 K HN -0.064 nan 8.250 nan 0.000 0.445 138 P HA -0.131 nan 4.420 nan 0.000 0.217 138 P C -1.471 175.778 177.300 -0.084 0.000 1.148 138 P CA 1.062 64.111 63.100 -0.085 0.000 0.834 138 P CB -0.364 31.301 31.700 -0.058 0.000 0.783 139 P HA -0.101 nan 4.420 nan 0.000 0.221 139 P C 1.307 178.562 177.300 -0.075 0.000 1.145 139 P CA 1.176 64.212 63.100 -0.107 0.000 0.795 139 P CB -0.370 31.207 31.700 -0.204 0.000 0.775 140 L N -1.338 119.759 121.223 -0.210 0.000 2.221 140 L HA -0.020 4.319 4.340 -0.000 0.000 0.202 140 L C 2.427 179.437 176.870 0.234 0.000 1.074 140 L CA 1.463 56.198 54.840 -0.176 0.000 0.795 140 L CB -0.894 40.929 42.059 -0.393 0.000 0.960 140 L HN 0.033 nan 8.230 nan 0.000 0.458 141 S N -1.559 114.207 115.700 0.111 0.000 2.414 141 S HA -0.062 4.408 4.470 -0.000 0.000 0.227 141 S C 2.043 176.732 174.600 0.147 0.000 1.022 141 S CA 0.874 59.165 58.200 0.151 0.000 0.958 141 S CB -0.124 63.123 63.200 0.077 0.000 0.797 141 S HN 0.218 nan 8.310 nan 0.000 0.493 142 S N 3.438 119.209 115.700 0.118 0.000 2.368 142 S HA 0.061 4.531 4.470 -0.000 0.000 0.224 142 S C -0.721 173.959 174.600 0.132 0.000 1.029 142 S CA 1.292 59.555 58.200 0.105 0.000 0.988 142 S CB -1.336 61.908 63.200 0.074 0.000 0.838 142 S HN 0.459 nan 8.310 nan 0.000 0.462 143 P HA -0.023 nan 4.420 nan 0.000 0.216 143 P C 1.180 178.568 177.300 0.147 0.000 1.150 143 P CA 0.930 64.126 63.100 0.159 0.000 0.837 143 P CB -0.134 31.701 31.700 0.224 0.000 0.786 144 I N -1.610 119.063 120.570 0.172 0.000 2.202 144 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 144 I C 2.397 178.579 176.117 0.108 0.000 1.091 144 I CA 1.194 62.552 61.300 0.098 0.000 1.368 144 I CB -0.686 37.336 38.000 0.036 0.000 1.058 144 I HN -0.106 nan 8.210 nan 0.000 0.410 145 L N 0.588 121.883 121.223 0.120 0.000 2.083 145 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 145 L C 2.504 179.456 176.870 0.136 0.000 1.083 145 L CA 1.547 56.472 54.840 0.141 0.000 0.752 145 L CB -0.420 41.709 42.059 0.116 0.000 0.899 145 L HN 0.295 nan 8.230 nan 0.000 0.433 146 E N -0.247 120.018 120.200 0.108 0.000 2.219 146 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 146 E C 1.935 178.587 176.600 0.088 0.000 0.998 146 E CA 1.053 57.504 56.400 0.084 0.000 0.818 146 E CB 0.024 29.766 29.700 0.070 0.000 0.741 146 E HN 0.511 nan 8.360 nan 0.000 0.477 147 L N -0.643 120.649 121.223 0.115 0.000 2.616 147 L HA 0.131 4.471 4.340 -0.000 0.000 0.229 147 L C 1.161 178.124 176.870 0.154 0.000 1.110 147 L CA -0.221 54.689 54.840 0.116 0.000 0.884 147 L CB 0.083 42.218 42.059 0.126 0.000 1.115 147 L HN 0.174 nan 8.230 nan 0.000 0.481 148 H N -0.086 119.007 119.070 0.039 0.000 2.505 148 H HA 0.053 4.609 4.556 -0.000 0.000 0.355 148 H C 0.942 176.285 175.328 0.026 0.000 1.179 148 H CA 0.193 56.258 56.048 0.029 0.000 1.343 148 H CB 1.706 31.485 29.762 0.029 0.000 1.501 148 H HN 0.053 nan 8.280 nan 0.000 0.569 149 S N 2.068 117.509 115.700 -0.432 0.000 2.562 149 S HA 0.051 4.521 4.470 -0.000 0.000 0.221 149 S C 0.084 174.430 174.600 -0.422 0.000 0.975 149 S CA -0.054 57.940 58.200 -0.343 0.000 0.918 149 S CB 0.289 63.361 63.200 -0.213 0.000 0.772 149 S HN 0.557 nan 8.310 nan 0.000 0.531 150 E N 1.661 121.419 120.200 -0.737 0.000 2.299 150 E HA 0.252 4.602 4.350 -0.000 0.000 0.265 150 E C -0.618 175.929 176.600 -0.088 0.000 0.911 150 E CA -0.455 55.755 56.400 -0.316 0.000 0.789 150 E CB 1.192 30.764 29.700 -0.214 0.000 1.246 150 E HN 0.288 nan 8.360 nan 0.000 0.427 151 D N -0.673 119.721 120.400 -0.010 0.000 2.355 151 D HA -0.038 4.601 4.640 -0.000 0.000 0.218 151 D C 0.546 176.893 176.300 0.079 0.000 1.004 151 D CA 0.453 54.476 54.000 0.038 0.000 0.880 151 D CB 0.188 41.001 40.800 0.022 0.000 0.911 151 D HN 0.184 nan 8.370 nan 0.000 0.528 152 T N -0.506 114.113 114.554 0.108 0.000 2.916 152 T HA 0.599 4.949 4.350 -0.000 0.000 0.292 152 T C -1.250 173.560 174.700 0.183 0.000 1.055 152 T CA -0.907 61.264 62.100 0.118 0.000 1.009 152 T CB 0.988 69.903 68.868 0.079 0.000 1.118 152 T HN -0.022 nan 8.240 nan 0.000 0.497 153 L N 3.495 124.785 121.223 0.113 0.000 2.307 153 L HA 0.520 4.860 4.340 -0.000 0.000 0.284 153 L C 0.074 176.973 176.870 0.048 0.000 1.023 153 L CA -0.741 54.133 54.840 0.057 0.000 0.810 153 L CB 1.739 43.808 42.059 0.018 0.000 1.231 153 L HN 0.588 nan 8.230 nan 0.000 0.423 154 Q N 4.676 124.497 119.800 0.035 0.000 2.368 154 Q HA 0.465 4.805 4.340 -0.000 0.000 0.256 154 Q C -0.888 175.120 176.000 0.014 0.000 0.980 154 Q CA -0.144 55.678 55.803 0.032 0.000 0.887 154 Q CB 1.986 30.748 28.738 0.040 0.000 1.221 154 Q HN 0.571 nan 8.270 nan 0.000 0.458 155 M N 3.069 122.682 119.600 0.022 0.000 2.325 155 M HA 0.255 4.735 4.480 -0.000 0.000 0.305 155 M C -1.253 175.055 176.300 0.012 0.000 1.047 155 M CA -0.469 54.845 55.300 0.024 0.000 0.981 155 M CB 0.909 33.540 32.600 0.051 0.000 1.307 155 M HN 0.282 nan 8.290 nan 0.000 0.418 156 D N 2.261 122.658 120.400 -0.005 0.000 2.373 156 D HA 0.500 5.140 4.640 -0.000 0.000 0.227 156 D C 1.013 177.266 176.300 -0.078 0.000 1.091 156 D CA 0.376 54.359 54.000 -0.030 0.000 0.840 156 D CB 1.483 42.272 40.800 -0.018 0.000 1.060 156 D HN 0.748 nan 8.370 nan 0.000 0.502 157 G N 3.062 111.775 108.800 -0.145 0.000 2.677 157 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.321 157 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.321 157 G C 0.486 175.190 174.900 -0.326 0.000 1.181 157 G CA 0.045 44.918 45.100 -0.378 0.000 0.965 157 G HN 0.655 nan 8.290 nan 0.000 0.548 158 H N 0.746 119.834 119.070 0.030 0.000 2.528 158 H HA 0.541 5.097 4.556 -0.000 0.000 0.282 158 H C 0.519 175.860 175.328 0.022 0.000 1.097 158 H CA 0.395 56.463 56.048 0.033 0.000 1.121 158 H CB 0.315 30.098 29.762 0.035 0.000 1.590 158 H HN 0.415 nan 8.280 nan 0.000 0.553 159 I N 1.521 122.139 120.570 0.079 0.000 2.534 159 I HA 0.182 4.352 4.170 -0.000 0.000 0.288 159 I C -0.827 175.294 176.117 0.006 0.000 1.077 159 I CA -0.717 60.607 61.300 0.040 0.000 1.051 159 I CB 3.415 41.437 38.000 0.036 0.000 1.234 159 I HN -0.057 nan 8.210 nan 0.000 0.425 160 L N 5.717 126.922 121.223 -0.029 0.000 2.287 160 L HA 0.592 4.932 4.340 -0.000 0.000 0.287 160 L C -1.384 175.408 176.870 -0.131 0.000 1.022 160 L CA -0.128 54.672 54.840 -0.067 0.000 0.814 160 L CB 1.331 43.352 42.059 -0.064 0.000 1.217 160 L HN 0.521 nan 8.230 nan 0.000 0.420 161 D N 3.189 123.519 120.400 -0.116 0.000 2.593 161 D HA 0.551 5.191 4.640 -0.000 0.000 0.251 161 D C -0.938 175.239 176.300 -0.204 0.000 1.140 161 D CA -0.029 53.890 54.000 -0.135 0.000 0.855 161 D CB 1.887 42.663 40.800 -0.040 0.000 1.267 161 D HN 0.602 nan 8.370 nan 0.000 0.532 162 S N 2.485 118.022 115.700 -0.272 0.000 2.697 162 S HA 0.391 4.861 4.470 -0.000 0.000 0.289 162 S C 0.955 175.498 174.600 -0.095 0.000 1.149 162 S CA -0.800 57.155 58.200 -0.408 0.000 0.850 162 S CB 1.907 64.776 63.200 -0.551 0.000 1.151 162 S HN 0.333 nan 8.310 nan 0.000 0.491 163 K N -0.086 120.412 120.400 0.164 0.000 2.063 163 K HA -0.002 4.317 4.320 -0.000 0.000 0.208 163 K C 1.152 177.761 176.600 0.015 0.000 1.048 163 K CA 1.117 57.484 56.287 0.134 0.000 0.928 163 K CB -0.048 32.567 32.500 0.190 0.000 0.713 163 K HN 0.453 nan 8.250 nan 0.000 0.442 164 R N -1.407 119.090 120.500 -0.005 0.000 2.437 164 R HA 0.108 4.448 4.340 -0.000 0.000 0.257 164 R C -0.561 175.670 176.300 -0.115 0.000 0.927 164 R CA -0.004 56.093 56.100 -0.004 0.000 1.078 164 R CB 0.404 30.773 30.300 0.116 0.000 1.161 164 R HN 0.149 nan 8.270 nan 0.000 0.529 165 Y N -0.022 120.003 120.300 -0.457 0.000 2.442 165 Y HA 0.577 5.127 4.550 -0.000 0.000 0.330 165 Y C -1.817 173.770 175.900 -0.520 0.000 1.100 165 Y CA -1.416 56.272 58.100 -0.686 0.000 1.034 165 Y CB 1.742 39.465 38.460 -1.228 0.000 1.285 165 Y HN 0.028 nan 8.280 nan 0.000 0.440 166 A N 4.577 126.826 122.820 -0.953 0.000 2.449 166 A HA 0.837 5.157 4.320 -0.000 0.000 0.302 166 A C -2.098 175.095 177.584 -0.651 0.000 1.048 166 A CA -0.689 50.940 52.037 -0.681 0.000 0.708 166 A CB 1.526 20.279 19.000 -0.411 0.000 1.274 166 A HN 0.601 nan 8.150 nan 0.000 0.410 167 V N 2.722 122.376 119.914 -0.434 0.000 2.487 167 V HA 0.523 4.643 4.120 -0.000 0.000 0.298 167 V C -0.645 175.405 176.094 -0.073 0.000 1.028 167 V CA -0.168 61.988 62.300 -0.239 0.000 0.860 167 V CB 1.311 33.025 31.823 -0.181 0.000 0.991 167 V HN 0.727 nan 8.190 nan 0.000 0.427 168 I N 3.325 123.885 120.570 -0.018 0.000 2.418 168 I HA 0.563 4.733 4.170 -0.000 0.000 0.287 168 I C 0.801 176.927 176.117 0.016 0.000 1.008 168 I CA -0.357 60.954 61.300 0.018 0.000 1.104 168 I CB 2.023 40.043 38.000 0.033 0.000 1.264 168 I HN 0.733 nan 8.210 nan 0.000 0.438 169 G N 5.198 114.026 108.800 0.047 0.000 2.394 169 G HA2 0.647 4.607 3.960 -0.000 0.000 0.298 169 G HA3 0.647 4.607 3.960 -0.000 0.000 0.298 169 G C -0.460 174.430 174.900 -0.018 0.000 1.087 169 G CA -0.064 45.049 45.100 0.022 0.000 1.035 169 G HN 0.776 nan 8.290 nan 0.000 0.420 170 A N 2.728 125.509 122.820 -0.065 0.000 2.589 170 A HA 0.577 4.897 4.320 -0.000 0.000 0.296 170 A C -1.172 176.306 177.584 -0.177 0.000 1.062 170 A CA -0.731 51.251 52.037 -0.092 0.000 0.686 170 A CB 1.678 20.619 19.000 -0.099 0.000 1.282 170 A HN 0.519 nan 8.150 nan 0.000 0.404 171 D N 1.833 122.152 120.400 -0.135 0.000 2.325 171 D HA 0.291 4.931 4.640 -0.000 0.000 0.251 171 D C 0.975 177.145 176.300 -0.216 0.000 1.196 171 D CA -0.161 53.720 54.000 -0.197 0.000 0.866 171 D CB 0.842 41.659 40.800 0.028 0.000 1.101 171 D HN 0.448 nan 8.370 nan 0.000 0.476 172 L N 3.516 124.565 121.223 -0.290 0.000 2.450 172 L HA -0.093 4.247 4.340 -0.000 0.000 0.224 172 L C 2.039 178.824 176.870 -0.142 0.000 1.149 172 L CA 0.785 55.501 54.840 -0.207 0.000 0.816 172 L CB -0.092 41.866 42.059 -0.169 0.000 0.932 172 L HN 0.262 nan 8.230 nan 0.000 0.449 173 R N -0.923 119.518 120.500 -0.098 0.000 2.310 173 R HA 0.014 4.354 4.340 -0.000 0.000 0.202 173 R C 0.218 176.478 176.300 -0.066 0.000 0.933 173 R CA 0.100 56.170 56.100 -0.050 0.000 1.054 173 R CB 0.038 30.342 30.300 0.007 0.000 0.985 173 R HN 0.055 nan 8.270 nan 0.000 0.489 174 D N 0.742 121.081 120.400 -0.101 0.000 2.485 174 D HA 0.109 4.749 4.640 -0.000 0.000 0.256 174 D C 0.842 177.032 176.300 -0.184 0.000 1.141 174 D CA -0.188 53.749 54.000 -0.106 0.000 0.942 174 D CB 0.564 41.321 40.800 -0.071 0.000 1.003 174 D HN 0.019 nan 8.370 nan 0.000 0.507 175 L N 1.507 122.599 121.223 -0.219 0.000 2.131 175 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 175 L C 2.457 179.115 176.870 -0.353 0.000 1.092 175 L CA 1.186 55.790 54.840 -0.393 0.000 0.759 175 L CB -0.365 41.481 42.059 -0.354 0.000 0.903 175 L HN 0.315 nan 8.230 nan 0.000 0.435 176 S N -0.818 114.774 115.700 -0.181 0.000 2.387 176 S HA -0.231 4.239 4.470 -0.000 0.000 0.226 176 S C 1.855 176.391 174.600 -0.106 0.000 1.026 176 S CA 1.119 59.252 58.200 -0.111 0.000 0.972 176 S CB -0.295 62.872 63.200 -0.054 0.000 0.814 176 S HN 0.491 nan 8.310 nan 0.000 0.477 177 E N 0.801 120.935 120.200 -0.110 0.000 2.051 177 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 177 E C 2.110 178.637 176.600 -0.122 0.000 0.991 177 E CA 1.402 57.748 56.400 -0.089 0.000 0.799 177 E CB -0.281 29.375 29.700 -0.073 0.000 0.748 177 E HN 0.510 nan 8.360 nan 0.000 0.449 178 L N 1.720 122.815 121.223 -0.213 0.000 2.012 178 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 178 L C 2.372 179.110 176.870 -0.221 0.000 1.073 178 L CA 2.417 57.092 54.840 -0.274 0.000 0.748 178 L CB -0.601 41.168 42.059 -0.483 0.000 0.891 178 L HN 0.215 nan 8.230 nan 0.000 0.431 179 E N -0.638 119.420 120.200 -0.236 0.000 2.051 179 E HA -0.315 4.035 4.350 -0.000 0.000 0.192 179 E C 2.142 178.759 176.600 0.028 0.000 0.991 179 E CA 1.440 57.848 56.400 0.013 0.000 0.799 179 E CB -0.262 29.525 29.700 0.145 0.000 0.748 179 E HN 0.707 nan 8.360 nan 0.000 0.449 180 E N 0.577 120.772 120.200 -0.008 0.000 2.058 180 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 180 E C 1.961 178.568 176.600 0.012 0.000 0.997 180 E CA 1.522 57.925 56.400 0.006 0.000 0.801 180 E CB 0.049 29.747 29.700 -0.004 0.000 0.746 180 E HN 0.154 nan 8.360 nan 0.000 0.450 181 K N 0.170 120.569 120.400 -0.001 0.000 2.057 181 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 181 K C 2.366 178.988 176.600 0.037 0.000 1.050 181 K CA 1.210 57.507 56.287 0.017 0.000 0.935 181 K CB -0.138 32.365 32.500 0.005 0.000 0.715 181 K HN 0.192 nan 8.250 nan 0.000 0.439 182 L N 1.296 122.529 121.223 0.016 0.000 2.042 182 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 182 L C 2.338 179.218 176.870 0.017 0.000 1.076 182 L CA 1.473 56.307 54.840 -0.010 0.000 0.749 182 L CB -0.301 41.727 42.059 -0.052 0.000 0.893 182 L HN 0.139 nan 8.230 nan 0.000 0.432 183 K N -0.056 120.363 120.400 0.031 0.000 2.097 183 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 183 K C 2.086 178.723 176.600 0.061 0.000 1.050 183 K CA 1.127 57.438 56.287 0.040 0.000 0.938 183 K CB -0.039 32.480 32.500 0.031 0.000 0.718 183 K HN 0.259 nan 8.250 nan 0.000 0.442 184 K N 0.041 120.477 120.400 0.059 0.000 2.209 184 K HA -0.079 4.240 4.320 -0.000 0.000 0.204 184 K C 1.414 178.068 176.600 0.090 0.000 1.048 184 K CA 0.797 57.122 56.287 0.064 0.000 0.940 184 K CB 0.023 32.553 32.500 0.049 0.000 0.729 184 K HN 0.160 nan 8.250 nan 0.000 0.451 185 C N 1.631 121.012 119.300 0.134 0.000 2.525 185 C HA 0.204 4.664 4.460 -0.000 0.000 0.313 185 C C 0.058 175.220 174.990 0.287 0.000 1.311 185 C CA -0.612 58.525 59.018 0.198 0.000 1.725 185 C CB -1.677 26.223 27.740 0.267 0.000 1.926 185 C HN 0.500 nan 8.230 nan 0.000 0.595 186 N N 0.242 119.062 118.700 0.201 0.000 2.754 186 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 186 N C -0.121 175.557 175.510 0.281 0.000 1.093 186 N CA 0.652 53.817 53.050 0.191 0.000 0.699 186 N CB -1.008 37.572 38.487 0.154 0.000 1.016 186 N HN 0.679 nan 8.380 nan 0.000 0.552 187 M N 0.860 120.582 119.600 0.202 0.000 2.238 187 M HA 0.030 4.510 4.480 -0.000 0.000 0.350 187 M C 0.352 176.697 176.300 0.074 0.000 1.321 187 M CA 0.345 55.657 55.300 0.021 0.000 1.097 187 M CB 0.322 32.687 32.600 -0.392 0.000 1.713 187 M HN 0.099 nan 8.290 nan 0.000 0.455 188 N N 2.967 121.743 118.700 0.127 0.000 2.511 188 N HA 0.175 4.915 4.740 -0.000 0.000 0.249 188 N C 0.495 176.086 175.510 0.135 0.000 0.971 188 N CA -0.265 52.846 53.050 0.103 0.000 0.938 188 N CB 1.173 39.723 38.487 0.105 0.000 1.131 188 N HN 0.739 nan 8.380 nan 0.000 0.505 189 T N 0.209 114.785 114.554 0.037 0.000 3.098 189 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 189 T C 0.846 175.589 174.700 0.073 0.000 1.145 189 T CA 0.877 62.957 62.100 -0.033 0.000 1.092 189 T CB 0.022 68.673 68.868 -0.361 0.000 0.908 189 T HN 0.355 nan 8.240 nan 0.000 0.526 190 Q N 0.372 120.209 119.800 0.062 0.000 2.360 190 Q HA 0.396 4.736 4.340 -0.000 0.000 0.202 190 Q C 0.345 176.386 176.000 0.069 0.000 0.915 190 Q CA 0.089 55.926 55.803 0.056 0.000 0.943 190 Q CB 0.114 28.874 28.738 0.036 0.000 1.064 190 Q HN 0.570 nan 8.270 nan 0.000 0.511 191 L N 1.836 123.111 121.223 0.087 0.000 2.334 191 L HA 0.377 4.717 4.340 -0.000 0.000 0.275 191 L C -2.219 174.694 176.870 0.071 0.000 1.036 191 L CA -2.237 52.615 54.840 0.020 0.000 0.807 191 L CB 1.191 43.223 42.059 -0.045 0.000 1.231 191 L HN -0.196 nan 8.230 nan 0.000 0.438 192 P HA 0.059 nan 4.420 nan 0.000 0.264 192 P C -0.986 176.428 177.300 0.190 0.000 1.193 192 P CA 0.167 63.344 63.100 0.129 0.000 0.763 192 P CB 0.510 32.251 31.700 0.068 0.000 0.810 193 T N 3.839 118.441 114.554 0.081 0.000 2.881 193 T HA 0.444 4.794 4.350 -0.000 0.000 0.290 193 T C -0.776 173.686 174.700 -0.397 0.000 1.000 193 T CA -0.441 61.523 62.100 -0.228 0.000 0.978 193 T CB 0.841 69.192 68.868 -0.863 0.000 0.997 193 T HN 0.138 nan 8.240 nan 0.000 0.443 194 L N 4.686 125.524 121.223 -0.643 0.000 2.272 194 L HA 0.693 5.033 4.340 -0.000 0.000 0.289 194 L C -1.574 174.935 176.870 -0.601 0.000 1.032 194 L CA -0.457 53.843 54.840 -0.901 0.000 0.810 194 L CB 0.338 41.539 42.059 -1.430 0.000 1.205 194 L HN 0.502 nan 8.230 nan 0.000 0.422 195 L N 6.447 127.325 121.223 -0.575 0.000 2.317 195 L HA 0.598 4.938 4.340 -0.000 0.000 0.281 195 L C -0.523 175.804 176.870 -0.905 0.000 1.024 195 L CA -0.110 54.349 54.840 -0.635 0.000 0.810 195 L CB 1.680 43.430 42.059 -0.516 0.000 1.240 195 L HN 0.495 nan 8.230 nan 0.000 0.427 196 I N 2.295 122.459 120.570 -0.675 0.000 2.466 196 I HA 0.700 4.870 4.170 -0.000 0.000 0.289 196 I C -0.362 175.531 176.117 -0.374 0.000 1.026 196 I CA -0.606 60.383 61.300 -0.518 0.000 1.078 196 I CB 2.065 39.887 38.000 -0.297 0.000 1.249 196 I HN 0.665 nan 8.210 nan 0.000 0.429 197 A N 5.284 127.955 122.820 -0.247 0.000 2.483 197 A HA 0.424 4.744 4.320 -0.000 0.000 0.308 197 A C -0.483 177.151 177.584 0.083 0.000 1.291 197 A CA -0.432 51.608 52.037 0.004 0.000 0.774 197 A CB 0.526 19.647 19.000 0.203 0.000 1.134 197 A HN 0.754 nan 8.150 nan 0.000 0.471 198 E N 1.682 121.930 120.200 0.081 0.000 2.055 198 E HA 0.377 4.727 4.350 -0.000 0.000 0.274 198 E C -0.439 176.288 176.600 0.212 0.000 0.949 198 E CA -0.357 56.129 56.400 0.143 0.000 0.775 198 E CB 0.549 30.270 29.700 0.034 0.000 1.097 198 E HN 0.821 nan 8.360 nan 0.000 0.404 199 C N 4.009 123.483 119.300 0.290 0.000 4.067 199 C HA -0.142 4.317 4.460 -0.000 0.000 0.305 199 C C 0.902 176.040 174.990 0.247 0.000 1.305 199 C CA 0.454 59.626 59.018 0.256 0.000 2.111 199 C CB -1.981 25.964 27.740 0.341 0.000 1.339 199 C HN 0.736 nan 8.230 nan 0.000 0.668 200 V N -0.061 119.948 119.914 0.158 0.000 3.141 200 V HA 0.062 4.181 4.120 -0.000 0.000 0.225 200 V C 1.857 178.026 176.094 0.125 0.000 1.352 200 V CA 0.964 63.401 62.300 0.229 0.000 1.316 200 V CB -0.343 31.585 31.823 0.176 0.000 1.126 200 V HN 0.555 nan 8.190 nan 0.000 0.493 201 L N 0.305 121.561 121.223 0.055 0.000 2.131 201 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 201 L C 2.477 179.314 176.870 -0.055 0.000 1.092 201 L CA 1.299 56.154 54.840 0.024 0.000 0.759 201 L CB -0.495 41.578 42.059 0.023 0.000 0.903 201 L HN 0.303 nan 8.230 nan 0.000 0.435 202 V N -0.797 119.002 119.914 -0.192 0.000 2.867 202 V HA -0.276 3.844 4.120 -0.000 0.000 0.260 202 V C 1.867 177.787 176.094 -0.290 0.000 1.099 202 V CA 1.547 63.671 62.300 -0.293 0.000 1.122 202 V CB -0.460 31.119 31.823 -0.406 0.000 0.708 202 V HN 0.406 nan 8.190 nan 0.000 0.490 203 Y N -0.092 120.242 120.300 0.057 0.000 2.511 203 Y HA 0.247 4.797 4.550 -0.000 0.000 0.279 203 Y C 1.182 177.120 175.900 0.063 0.000 1.157 203 Y CA 0.078 58.218 58.100 0.067 0.000 1.300 203 Y CB -0.022 38.496 38.460 0.097 0.000 1.052 203 Y HN 0.351 nan 8.280 nan 0.000 0.529 204 M N -0.674 119.013 119.600 0.146 0.000 2.762 204 M HA 0.529 5.009 4.480 -0.000 0.000 0.306 204 M C 0.187 176.519 176.300 0.054 0.000 1.223 204 M CA -1.029 54.333 55.300 0.103 0.000 0.896 204 M CB 1.263 33.915 32.600 0.087 0.000 1.684 204 M HN -0.048 nan 8.290 nan 0.000 0.491 205 T N -1.997 112.583 114.554 0.043 0.000 2.856 205 T HA 0.274 4.624 4.350 -0.000 0.000 0.306 205 T C -2.157 172.549 174.700 0.010 0.000 1.062 205 T CA -1.025 61.088 62.100 0.023 0.000 1.083 205 T CB 0.140 69.020 68.868 0.021 0.000 0.984 205 T HN 0.539 nan 8.240 nan 0.000 0.542 206 P HA -0.072 nan 4.420 nan 0.000 0.218 206 P C 1.450 178.748 177.300 -0.003 0.000 1.148 206 P CA 0.989 64.084 63.100 -0.009 0.000 0.822 206 P CB 0.088 31.779 31.700 -0.014 0.000 0.784 207 E N -0.185 120.017 120.200 0.003 0.000 2.051 207 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 207 E C 1.985 178.592 176.600 0.013 0.000 0.991 207 E CA 1.176 57.580 56.400 0.007 0.000 0.799 207 E CB -0.214 29.490 29.700 0.007 0.000 0.748 207 E HN 0.257 nan 8.360 nan 0.000 0.449 208 Q N 0.013 119.822 119.800 0.015 0.000 2.084 208 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 208 Q C 2.409 178.423 176.000 0.023 0.000 0.978 208 Q CA 1.958 57.771 55.803 0.018 0.000 0.844 208 Q CB -0.026 28.725 28.738 0.023 0.000 0.898 208 Q HN 0.313 nan 8.270 nan 0.000 0.426 209 S N 0.395 116.106 115.700 0.018 0.000 2.371 209 S HA -0.059 4.411 4.470 -0.000 0.000 0.224 209 S C 2.192 176.794 174.600 0.004 0.000 1.029 209 S CA 0.724 58.932 58.200 0.014 0.000 0.978 209 S CB -0.376 62.822 63.200 -0.003 0.000 0.833 209 S HN 0.370 nan 8.310 nan 0.000 0.466 210 A N 3.224 126.045 122.820 0.001 0.000 1.883 210 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 210 A C 2.154 179.765 177.584 0.045 0.000 1.186 210 A CA 1.880 53.922 52.037 0.009 0.000 0.624 210 A CB -1.045 17.959 19.000 0.006 0.000 0.822 210 A HN 0.555 nan 8.150 nan 0.000 0.444 211 N N -0.313 118.416 118.700 0.050 0.000 2.166 211 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 211 N C 1.579 177.175 175.510 0.143 0.000 1.019 211 N CA 1.506 54.602 53.050 0.078 0.000 0.856 211 N CB -0.587 37.929 38.487 0.048 0.000 0.993 211 N HN 0.452 nan 8.380 nan 0.000 0.426 212 L N 0.977 122.277 121.223 0.129 0.000 2.046 212 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 212 L C 1.989 179.060 176.870 0.334 0.000 1.077 212 L CA 1.275 56.248 54.840 0.223 0.000 0.747 212 L CB -0.596 41.554 42.059 0.153 0.000 0.896 212 L HN 0.090 nan 8.230 nan 0.000 0.432 213 L N -0.560 120.759 121.223 0.160 0.000 2.046 213 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 213 L C 2.608 179.666 176.870 0.313 0.000 1.077 213 L CA 1.443 56.366 54.840 0.138 0.000 0.747 213 L CB -0.558 41.455 42.059 -0.078 0.000 0.896 213 L HN 0.247 nan 8.230 nan 0.000 0.432 214 K N -0.281 120.234 120.400 0.192 0.000 2.057 214 K HA -0.254 4.066 4.320 -0.000 0.000 0.207 214 K C 1.885 178.547 176.600 0.104 0.000 1.049 214 K CA 1.503 57.853 56.287 0.105 0.000 0.931 214 K CB -0.611 31.935 32.500 0.076 0.000 0.714 214 K HN 0.342 nan 8.250 nan 0.000 0.440 215 W N 0.771 122.094 121.300 0.038 0.000 2.355 215 W HA -0.167 4.493 4.660 -0.000 0.000 0.309 215 W C 1.825 178.380 176.519 0.060 0.000 1.206 215 W CA 2.560 59.919 57.345 0.025 0.000 1.284 215 W CB -0.640 28.840 29.460 0.034 0.000 1.145 215 W HN 0.109 nan 8.180 nan 0.000 0.502 216 A N 0.971 123.835 122.820 0.073 0.000 1.877 216 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 216 A C 2.151 179.671 177.584 -0.106 0.000 1.186 216 A CA 2.750 54.776 52.037 -0.019 0.000 0.620 216 A CB -1.612 17.772 19.000 0.640 0.000 0.822 216 A HN 0.493 nan 8.150 nan 0.000 0.443 217 A N 0.216 122.896 122.820 -0.234 0.000 1.902 217 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 217 A C 1.878 179.187 177.584 -0.459 0.000 1.181 217 A CA 1.877 53.494 52.037 -0.700 0.000 0.623 217 A CB -0.646 17.808 19.000 -0.911 0.000 0.818 217 A HN 0.538 nan 8.150 nan 0.000 0.443 218 N N 0.168 118.651 118.700 -0.362 0.000 2.309 218 N HA -0.052 4.688 4.740 -0.000 0.000 0.182 218 N C 1.724 176.979 175.510 -0.425 0.000 1.018 218 N CA 1.416 54.272 53.050 -0.323 0.000 0.876 218 N CB -0.276 38.077 38.487 -0.223 0.000 0.972 218 N HN 0.451 nan 8.380 nan 0.000 0.434 219 S N -0.461 114.844 115.700 -0.658 0.000 2.446 219 S HA 0.152 4.622 4.470 -0.000 0.000 0.225 219 S C 0.037 174.051 174.600 -0.976 0.000 1.016 219 S CA 0.409 58.039 58.200 -0.950 0.000 0.943 219 S CB 0.150 62.414 63.200 -1.561 0.000 0.786 219 S HN 0.144 nan 8.310 nan 0.000 0.508 220 F N 1.260 121.008 119.950 -0.336 0.000 2.507 220 F HA 0.394 4.921 4.527 -0.000 0.000 0.328 220 F C 1.052 176.729 175.800 -0.206 0.000 1.136 220 F CA -1.257 56.608 58.000 -0.225 0.000 0.930 220 F CB 1.239 40.137 39.000 -0.169 0.000 1.166 220 F HN -0.040 nan 8.300 nan 0.000 0.436 221 E N 3.180 123.387 120.200 0.013 0.000 2.072 221 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 221 E C 0.037 176.650 176.600 0.021 0.000 0.985 221 E CA 1.011 57.399 56.400 -0.020 0.000 0.801 221 E CB 0.339 30.030 29.700 -0.015 0.000 0.750 221 E HN 0.575 nan 8.360 nan 0.000 0.452 222 R N -0.106 120.447 120.500 0.087 0.000 2.409 222 R HA 0.633 4.973 4.340 -0.000 0.000 0.313 222 R C -1.009 175.390 176.300 0.165 0.000 0.953 222 R CA -0.244 55.923 56.100 0.112 0.000 0.849 222 R CB 2.075 32.435 30.300 0.100 0.000 1.171 222 R HN 0.083 nan 8.270 nan 0.000 0.458 223 A N 2.933 125.884 122.820 0.218 0.000 2.601 223 A HA 0.702 5.022 4.320 -0.000 0.000 0.291 223 A C -1.648 176.204 177.584 0.447 0.000 1.075 223 A CA -0.768 51.434 52.037 0.276 0.000 0.671 223 A CB 2.131 21.270 19.000 0.232 0.000 1.277 223 A HN 0.666 nan 8.150 nan 0.000 0.417 224 M N 0.679 120.435 119.600 0.260 0.000 2.446 224 M HA 0.780 5.260 4.480 -0.000 0.000 0.294 224 M C -2.281 173.951 176.300 -0.114 0.000 1.158 224 M CA -0.558 54.822 55.300 0.133 0.000 0.899 224 M CB 1.797 34.401 32.600 0.007 0.000 1.687 224 M HN 0.768 nan 8.290 nan 0.000 0.455 225 F N 4.688 124.361 119.950 -0.463 0.000 2.493 225 F HA 0.654 5.181 4.527 -0.000 0.000 0.329 225 F C -1.405 174.219 175.800 -0.293 0.000 1.126 225 F CA -0.585 57.092 58.000 -0.539 0.000 0.937 225 F CB 1.277 39.628 39.000 -1.082 0.000 1.146 225 F HN 0.444 nan 8.300 nan 0.000 0.442 226 I N 4.905 125.313 120.570 -0.270 0.000 2.377 226 I HA 0.302 4.472 4.170 -0.000 0.000 0.293 226 I C -0.933 175.223 176.117 0.065 0.000 0.987 226 I CA -0.671 60.612 61.300 -0.028 0.000 1.185 226 I CB 1.712 39.643 38.000 -0.114 0.000 1.341 226 I HN 0.526 nan 8.210 nan 0.000 0.455 227 N N 5.626 124.454 118.700 0.212 0.000 2.346 227 N HA 0.316 5.056 4.740 -0.000 0.000 0.289 227 N C -1.693 173.924 175.510 0.179 0.000 1.027 227 N CA -0.486 52.693 53.050 0.214 0.000 0.864 227 N CB 1.179 39.786 38.487 0.200 0.000 1.370 227 N HN 0.442 nan 8.380 nan 0.000 0.481 228 Y N 3.307 123.637 120.300 0.050 0.000 2.341 228 Y HA 0.509 5.059 4.550 -0.000 0.000 0.338 228 Y C -0.473 175.460 175.900 0.056 0.000 0.965 228 Y CA -0.280 57.845 58.100 0.041 0.000 1.108 228 Y CB 0.801 39.262 38.460 0.001 0.000 1.180 228 Y HN 0.745 nan 8.280 nan 0.000 0.458 229 E N 2.354 122.249 120.200 -0.508 0.000 2.331 229 E HA 0.223 4.573 4.350 -0.000 0.000 0.263 229 E C -1.564 174.816 176.600 -0.366 0.000 1.224 229 E CA -1.211 54.990 56.400 -0.332 0.000 0.898 229 E CB 0.878 30.489 29.700 -0.148 0.000 1.591 229 E HN 0.515 nan 8.360 nan 0.000 0.463 230 Q N 0.142 119.745 119.800 -0.328 0.000 2.454 230 Q HA 0.552 4.892 4.340 -0.000 0.000 0.247 230 Q C -0.709 175.103 176.000 -0.313 0.000 1.028 230 Q CA 0.022 55.529 55.803 -0.494 0.000 0.910 230 Q CB 1.300 29.782 28.738 -0.426 0.000 1.276 230 Q HN 0.374 nan 8.270 nan 0.000 0.489 231 V N 1.163 120.907 119.914 -0.282 0.000 3.216 231 V HA 0.313 4.433 4.120 -0.000 0.000 0.302 231 V C -1.281 174.706 176.094 -0.179 0.000 1.286 231 V CA -0.699 61.482 62.300 -0.197 0.000 1.048 231 V CB 2.271 33.982 31.823 -0.186 0.000 1.081 231 V HN 0.944 nan 8.190 nan 0.000 0.442 232 N N 2.934 121.538 118.700 -0.159 0.000 2.735 232 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 232 N C 0.501 176.023 175.510 0.021 0.000 1.083 232 N CA 1.093 54.049 53.050 -0.157 0.000 0.703 232 N CB -0.584 37.665 38.487 -0.397 0.000 1.005 232 N HN 0.576 nan 8.380 nan 0.000 0.550 233 M N -1.401 118.212 119.600 0.021 0.000 2.618 233 M HA 0.105 4.585 4.480 -0.000 0.000 0.240 233 M C 2.034 178.354 176.300 0.034 0.000 1.123 233 M CA 0.680 56.013 55.300 0.054 0.000 1.060 233 M CB -0.605 31.978 32.600 -0.028 0.000 1.535 233 M HN 0.262 nan 8.290 nan 0.000 0.507 234 G N 0.589 109.406 108.800 0.028 0.000 2.683 234 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.213 234 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.213 234 G C 0.325 175.247 174.900 0.036 0.000 1.142 234 G CA -0.034 45.075 45.100 0.015 0.000 0.793 234 G HN 0.506 nan 8.290 nan 0.000 0.534 235 D N -0.564 119.885 120.400 0.083 0.000 2.447 235 D HA 0.163 4.803 4.640 -0.000 0.000 0.265 235 D C 1.568 177.923 176.300 0.091 0.000 1.250 235 D CA -0.716 53.344 54.000 0.100 0.000 1.046 235 D CB 0.522 41.408 40.800 0.143 0.000 1.095 235 D HN -0.007 nan 8.370 nan 0.000 0.555 236 R N -1.113 119.441 120.500 0.091 0.000 2.081 236 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 236 R C 2.149 178.474 176.300 0.042 0.000 1.131 236 R CA 0.959 57.093 56.100 0.057 0.000 0.960 236 R CB -0.713 29.624 30.300 0.061 0.000 0.856 236 R HN 0.449 nan 8.270 nan 0.000 0.436 237 F N 1.433 121.343 119.950 -0.068 0.000 2.186 237 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 237 F C 2.261 177.883 175.800 -0.298 0.000 1.090 237 F CA 1.440 59.320 58.000 -0.200 0.000 1.307 237 F CB -0.434 38.392 39.000 -0.291 0.000 1.019 237 F HN 0.014 nan 8.300 nan 0.000 0.489 238 G N -0.308 108.426 108.800 -0.110 0.000 2.440 238 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 238 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 238 G C 1.461 176.264 174.900 -0.161 0.000 1.154 238 G CA 0.692 45.724 45.100 -0.115 0.000 0.767 238 G HN 0.296 nan 8.290 nan 0.000 0.552 239 Q N 0.238 119.966 119.800 -0.119 0.000 2.124 239 Q HA 0.016 4.356 4.340 -0.000 0.000 0.202 239 Q C 2.671 178.574 176.000 -0.161 0.000 0.977 239 Q CA 0.726 56.464 55.803 -0.109 0.000 0.850 239 Q CB -0.345 28.353 28.738 -0.066 0.000 0.901 239 Q HN 0.606 nan 8.270 nan 0.000 0.429 240 I N 0.112 120.529 120.570 -0.255 0.000 2.179 240 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 240 I C 2.376 178.299 176.117 -0.323 0.000 1.088 240 I CA 1.011 62.126 61.300 -0.307 0.000 1.357 240 I CB -0.273 37.463 38.000 -0.439 0.000 1.051 240 I HN 0.172 nan 8.210 nan 0.000 0.409 241 M N 0.158 119.501 119.600 -0.428 0.000 2.080 241 M HA -0.247 4.233 4.480 -0.000 0.000 0.260 241 M C 2.391 178.599 176.300 -0.153 0.000 1.068 241 M CA 2.083 57.206 55.300 -0.295 0.000 1.109 241 M CB -0.487 31.938 32.600 -0.292 0.000 1.342 241 M HN 0.181 nan 8.290 nan 0.000 0.405 242 I N -0.362 120.127 120.570 -0.135 0.000 2.179 242 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 242 I C 2.741 178.824 176.117 -0.056 0.000 1.088 242 I CA 1.244 62.499 61.300 -0.076 0.000 1.357 242 I CB -0.492 37.468 38.000 -0.067 0.000 1.051 242 I HN 0.348 nan 8.210 nan 0.000 0.409 243 E N 1.058 121.215 120.200 -0.072 0.000 2.072 243 E HA -0.249 4.101 4.350 -0.000 0.000 0.191 243 E C 1.825 178.399 176.600 -0.044 0.000 0.985 243 E CA 1.357 57.725 56.400 -0.053 0.000 0.801 243 E CB -0.235 29.429 29.700 -0.060 0.000 0.750 243 E HN 0.383 nan 8.360 nan 0.000 0.452 244 N N 0.372 119.035 118.700 -0.062 0.000 2.149 244 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 244 N C 2.099 177.602 175.510 -0.012 0.000 1.019 244 N CA 1.034 54.057 53.050 -0.044 0.000 0.857 244 N CB -0.259 38.188 38.487 -0.067 0.000 0.997 244 N HN 0.125 nan 8.380 nan 0.000 0.426 245 L N 0.015 121.237 121.223 -0.002 0.000 2.083 245 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 245 L C 2.421 179.310 176.870 0.032 0.000 1.083 245 L CA 1.033 55.894 54.840 0.036 0.000 0.752 245 L CB -0.242 41.851 42.059 0.057 0.000 0.899 245 L HN 0.194 nan 8.230 nan 0.000 0.433 246 R N -0.428 120.080 120.500 0.014 0.000 2.120 246 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 246 R C 2.317 178.620 176.300 0.005 0.000 1.123 246 R CA 0.966 57.073 56.100 0.011 0.000 0.975 246 R CB -0.257 30.043 30.300 -0.000 0.000 0.866 246 R HN 0.353 nan 8.270 nan 0.000 0.446 247 R N 0.401 120.901 120.500 0.000 0.000 2.152 247 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 247 R C 1.410 177.712 176.300 0.004 0.000 1.117 247 R CA 1.090 57.189 56.100 -0.002 0.000 0.981 247 R CB -0.086 30.210 30.300 -0.007 0.000 0.870 247 R HN 0.166 nan 8.270 nan 0.000 0.451 248 R N 0.782 121.289 120.500 0.012 0.000 2.449 248 R HA 0.075 4.415 4.340 -0.000 0.000 0.262 248 R C -0.014 176.293 176.300 0.013 0.000 1.006 248 R CA -0.013 56.096 56.100 0.015 0.000 1.104 248 R CB 0.167 30.485 30.300 0.028 0.000 1.206 248 R HN 0.212 nan 8.270 nan 0.000 0.538 249 Q N -1.290 118.516 119.800 0.010 0.000 2.481 249 Q HA -0.237 4.103 4.340 -0.000 0.000 0.258 249 Q C -0.639 175.370 176.000 0.014 0.000 0.961 249 Q CA 0.846 56.653 55.803 0.006 0.000 1.121 249 Q CB -2.063 26.673 28.738 -0.004 0.000 1.503 249 Q HN 0.442 nan 8.270 nan 0.000 0.544 250 C N 1.320 120.640 119.300 0.034 0.000 2.258 250 C HA 0.462 4.922 4.460 -0.000 0.000 0.321 250 C C 0.018 175.065 174.990 0.096 0.000 1.168 250 C CA -0.727 58.329 59.018 0.064 0.000 1.531 250 C CB 0.312 28.103 27.740 0.085 0.000 2.095 250 C HN 0.351 nan 8.230 nan 0.000 0.449 251 D N 3.193 123.652 120.400 0.098 0.000 2.264 251 D HA 0.418 5.058 4.640 -0.000 0.000 0.249 251 D C -0.392 176.001 176.300 0.156 0.000 1.070 251 D CA -0.150 53.907 54.000 0.095 0.000 0.912 251 D CB 0.910 41.749 40.800 0.065 0.000 1.193 251 D HN 0.616 nan 8.370 nan 0.000 0.427 252 L N 3.726 125.005 121.223 0.092 0.000 2.417 252 L HA 0.368 4.708 4.340 -0.000 0.000 0.258 252 L C 1.335 178.220 176.870 0.025 0.000 1.088 252 L CA -0.626 54.244 54.840 0.050 0.000 0.975 252 L CB 0.927 42.969 42.059 -0.028 0.000 1.341 252 L HN 0.579 nan 8.230 nan 0.000 0.431 253 A N 2.130 124.987 122.820 0.062 0.000 2.032 253 A HA -0.126 4.194 4.320 -0.000 0.000 0.221 253 A C 1.864 179.453 177.584 0.008 0.000 1.165 253 A CA 1.880 53.942 52.037 0.042 0.000 0.645 253 A CB -0.307 18.734 19.000 0.068 0.000 0.807 253 A HN 0.740 nan 8.150 nan 0.000 0.453 254 G N -1.489 107.301 108.800 -0.018 0.000 3.434 254 G HA2 0.286 4.246 3.960 -0.000 0.000 0.258 254 G HA3 0.286 4.246 3.960 -0.000 0.000 0.258 254 G C 0.963 175.826 174.900 -0.061 0.000 1.128 254 G CA 0.600 45.676 45.100 -0.039 0.000 0.792 254 G HN 0.296 nan 8.290 nan 0.000 0.539 255 V N 0.424 120.302 119.914 -0.059 0.000 2.568 255 V HA -0.164 3.956 4.120 -0.000 0.000 0.253 255 V C 2.542 178.600 176.094 -0.059 0.000 1.072 255 V CA 2.642 64.900 62.300 -0.069 0.000 1.084 255 V CB 0.171 31.959 31.823 -0.058 0.000 0.676 255 V HN 0.683 nan 8.190 nan 0.000 0.469 256 E N -0.390 119.783 120.200 -0.045 0.000 2.097 256 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 256 E C 1.897 178.469 176.600 -0.048 0.000 1.000 256 E CA 2.053 58.429 56.400 -0.039 0.000 0.804 256 E CB -0.300 29.383 29.700 -0.029 0.000 0.740 256 E HN 0.664 nan 8.360 nan 0.000 0.454 257 T N -0.248 114.273 114.554 -0.055 0.000 3.072 257 T HA -0.039 4.311 4.350 -0.000 0.000 0.266 257 T C 1.415 176.068 174.700 -0.077 0.000 1.127 257 T CA 0.736 62.799 62.100 -0.062 0.000 1.107 257 T CB -0.133 68.697 68.868 -0.063 0.000 0.910 257 T HN 0.275 nan 8.240 nan 0.000 0.513 258 C N 1.837 121.086 119.300 -0.085 0.000 2.524 258 C HA 0.258 4.717 4.460 -0.000 0.000 0.301 258 C C 2.380 177.317 174.990 -0.088 0.000 1.296 258 C CA -0.904 58.052 59.018 -0.103 0.000 1.683 258 C CB -1.353 26.312 27.740 -0.124 0.000 1.764 258 C HN 0.559 nan 8.230 nan 0.000 0.597 259 K N 2.146 122.504 120.400 -0.070 0.000 2.057 259 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 259 K C 0.870 177.428 176.600 -0.070 0.000 1.049 259 K CA 1.748 58.000 56.287 -0.058 0.000 0.931 259 K CB 0.157 32.629 32.500 -0.046 0.000 0.714 259 K HN 0.644 nan 8.250 nan 0.000 0.440 260 S N -2.418 113.235 115.700 -0.078 0.000 2.615 260 S HA 0.213 4.683 4.470 -0.000 0.000 0.269 260 S C 0.668 175.214 174.600 -0.089 0.000 1.161 260 S CA -0.986 57.163 58.200 -0.085 0.000 0.817 260 S CB 0.603 63.762 63.200 -0.068 0.000 1.131 260 S HN 0.072 nan 8.310 nan 0.000 0.467 261 L N 0.902 122.072 121.223 -0.089 0.000 2.131 261 L HA -0.073 4.266 4.340 -0.000 0.000 0.210 261 L C 2.491 179.312 176.870 -0.081 0.000 1.092 261 L CA 1.318 56.107 54.840 -0.086 0.000 0.759 261 L CB -0.518 41.494 42.059 -0.078 0.000 0.903 261 L HN 0.699 nan 8.230 nan 0.000 0.435 262 E N 0.016 120.173 120.200 -0.071 0.000 2.072 262 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 262 E C 2.423 178.985 176.600 -0.063 0.000 0.985 262 E CA 1.642 58.004 56.400 -0.063 0.000 0.801 262 E CB -0.307 29.362 29.700 -0.052 0.000 0.750 262 E HN 0.554 nan 8.360 nan 0.000 0.452 263 S N 0.850 116.512 115.700 -0.064 0.000 2.402 263 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 263 S C 1.873 176.430 174.600 -0.071 0.000 1.021 263 S CA 0.687 58.850 58.200 -0.061 0.000 0.974 263 S CB -0.097 63.068 63.200 -0.058 0.000 0.800 263 S HN 0.092 nan 8.310 nan 0.000 0.484 264 Q N 1.583 121.334 119.800 -0.083 0.000 2.046 264 Q HA 0.013 4.353 4.340 -0.000 0.000 0.200 264 Q C 2.218 178.157 176.000 -0.102 0.000 0.975 264 Q CA 1.368 57.115 55.803 -0.094 0.000 0.836 264 Q CB -0.359 28.321 28.738 -0.097 0.000 0.896 264 Q HN 0.666 nan 8.270 nan 0.000 0.428 265 K N 0.582 120.921 120.400 -0.101 0.000 2.057 265 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 265 K C 2.036 178.587 176.600 -0.080 0.000 1.049 265 K CA 0.845 57.067 56.287 -0.108 0.000 0.931 265 K CB -0.008 32.426 32.500 -0.110 0.000 0.714 265 K HN 0.130 nan 8.250 nan 0.000 0.440 266 E N 1.727 121.888 120.200 -0.065 0.000 2.110 266 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 266 E C 2.039 178.615 176.600 -0.040 0.000 0.988 266 E CA 1.062 57.435 56.400 -0.045 0.000 0.804 266 E CB 0.010 29.686 29.700 -0.040 0.000 0.745 266 E HN 0.226 nan 8.360 nan 0.000 0.458 267 R N 0.548 121.014 120.500 -0.056 0.000 2.127 267 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 267 R C 2.466 178.733 176.300 -0.055 0.000 1.134 267 R CA 1.255 57.320 56.100 -0.058 0.000 0.975 267 R CB -0.351 29.901 30.300 -0.081 0.000 0.865 267 R HN 0.210 nan 8.270 nan 0.000 0.447 268 L N 0.558 121.732 121.223 -0.082 0.000 2.068 268 L HA -0.087 4.252 4.340 -0.000 0.000 0.204 268 L C 2.565 179.497 176.870 0.105 0.000 1.076 268 L CA 0.870 55.665 54.840 -0.075 0.000 0.753 268 L CB -0.370 41.571 42.059 -0.197 0.000 0.910 268 L HN 0.173 nan 8.230 nan 0.000 0.439 269 L N -0.276 120.977 121.223 0.049 0.000 2.083 269 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 269 L C 2.768 179.672 176.870 0.056 0.000 1.083 269 L CA 1.542 56.422 54.840 0.067 0.000 0.752 269 L CB -0.645 41.425 42.059 0.018 0.000 0.899 269 L HN 0.397 nan 8.230 nan 0.000 0.433 270 S N -1.342 114.378 115.700 0.033 0.000 2.515 270 S HA -0.039 4.431 4.470 -0.000 0.000 0.231 270 S C 1.178 175.796 174.600 0.030 0.000 0.987 270 S CA 0.443 58.655 58.200 0.019 0.000 0.936 270 S CB -0.235 62.967 63.200 0.003 0.000 0.766 270 S HN 0.419 nan 8.310 nan 0.000 0.528 271 N N 1.041 119.784 118.700 0.072 0.000 2.458 271 N HA 0.306 5.046 4.740 -0.000 0.000 0.274 271 N C 0.818 176.365 175.510 0.061 0.000 1.242 271 N CA 0.555 53.653 53.050 0.081 0.000 0.904 271 N CB 0.824 39.368 38.487 0.097 0.000 1.206 271 N HN 0.618 nan 8.380 nan 0.000 0.510 272 G N 0.028 108.817 108.800 -0.018 0.000 2.176 272 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.232 272 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.232 272 G C -0.396 174.307 174.900 -0.328 0.000 0.986 272 G CA -0.515 44.468 45.100 -0.195 0.000 0.643 272 G HN 0.289 nan 8.290 nan 0.000 0.522 273 W N 0.896 122.173 121.300 -0.039 0.000 2.313 273 W HA 0.685 5.345 4.660 -0.000 0.000 0.328 273 W C 1.273 177.778 176.519 -0.023 0.000 1.197 273 W CA -0.320 57.010 57.345 -0.025 0.000 1.235 273 W CB 0.764 30.202 29.460 -0.037 0.000 1.158 273 W HN 0.136 nan 8.180 nan 0.000 0.578 274 E N 0.254 120.571 120.200 0.197 0.000 2.216 274 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 274 E C 0.639 177.296 176.600 0.095 0.000 0.973 274 E CA 0.667 57.128 56.400 0.101 0.000 0.851 274 E CB 0.343 30.082 29.700 0.065 0.000 0.804 274 E HN 0.400 nan 8.360 nan 0.000 0.477 275 T N -1.474 113.156 114.554 0.127 0.000 2.907 275 T HA 0.767 5.117 4.350 -0.000 0.000 0.292 275 T C -0.768 173.929 174.700 -0.004 0.000 1.043 275 T CA -0.985 61.143 62.100 0.046 0.000 1.003 275 T CB 2.225 71.118 68.868 0.041 0.000 1.084 275 T HN 0.013 nan 8.240 nan 0.000 0.483 276 A N 1.734 124.490 122.820 -0.107 0.000 2.429 276 A HA 0.736 5.056 4.320 -0.000 0.000 0.289 276 A C -0.407 176.968 177.584 -0.348 0.000 1.043 276 A CA -0.789 51.121 52.037 -0.212 0.000 0.722 276 A CB 1.491 20.406 19.000 -0.142 0.000 1.243 276 A HN 0.849 nan 8.150 nan 0.000 0.415 277 S N 0.230 115.540 115.700 -0.651 0.000 2.566 277 S HA 0.939 5.409 4.470 -0.000 0.000 0.298 277 S C -0.271 173.867 174.600 -0.769 0.000 1.083 277 S CA -0.065 57.620 58.200 -0.858 0.000 0.978 277 S CB 1.863 64.138 63.200 -1.543 0.000 1.073 277 S HN 1.929 nan 8.310 nan 0.000 0.491 278 A N 1.244 123.796 122.820 -0.445 0.000 2.547 278 A HA 0.809 5.129 4.320 -0.000 0.000 0.297 278 A C -1.530 176.033 177.584 -0.035 0.000 1.056 278 A CA -0.669 51.263 52.037 -0.176 0.000 0.688 278 A CB 1.483 20.406 19.000 -0.129 0.000 1.282 278 A HN 0.796 nan 8.150 nan 0.000 0.400 279 V N 2.129 122.079 119.914 0.061 0.000 2.841 279 V HA 0.635 4.755 4.120 -0.000 0.000 0.310 279 V C -1.210 174.876 176.094 -0.014 0.000 1.090 279 V CA -0.395 61.926 62.300 0.035 0.000 0.930 279 V CB 2.108 33.943 31.823 0.020 0.000 1.014 279 V HN 1.228 nan 8.190 nan 0.000 0.425 280 D N 5.530 125.915 120.400 -0.025 0.000 2.354 280 D HA 0.184 4.823 4.640 -0.000 0.000 0.247 280 D C 0.862 177.157 176.300 -0.009 0.000 1.138 280 D CA -0.480 53.502 54.000 -0.030 0.000 0.958 280 D CB 0.818 41.585 40.800 -0.054 0.000 1.144 280 D HN 0.332 nan 8.370 nan 0.000 0.458 281 M N 0.615 120.235 119.600 0.032 0.000 2.476 281 M HA 0.004 4.484 4.480 -0.000 0.000 0.262 281 M C 1.631 177.984 176.300 0.087 0.000 1.079 281 M CA 0.784 56.127 55.300 0.071 0.000 1.104 281 M CB -0.969 31.715 32.600 0.141 0.000 1.409 281 M HN 0.606 nan 8.290 nan 0.000 0.467 282 M N 0.724 120.356 119.600 0.054 0.000 2.099 282 M HA -0.159 4.321 4.480 -0.000 0.000 0.262 282 M C 2.028 178.400 176.300 0.119 0.000 1.067 282 M CA 1.803 57.140 55.300 0.063 0.000 1.124 282 M CB -0.441 32.163 32.600 0.007 0.000 1.353 282 M HN 0.337 nan 8.290 nan 0.000 0.410 283 E N -0.340 119.907 120.200 0.077 0.000 2.051 283 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 283 E C 2.104 178.779 176.600 0.124 0.000 0.991 283 E CA 1.543 58.002 56.400 0.099 0.000 0.799 283 E CB -0.381 29.370 29.700 0.084 0.000 0.748 283 E HN 0.597 nan 8.360 nan 0.000 0.449 284 L N 0.126 121.366 121.223 0.028 0.000 2.012 284 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 284 L C 2.463 179.419 176.870 0.144 0.000 1.073 284 L CA 1.888 56.710 54.840 -0.030 0.000 0.748 284 L CB -0.460 41.459 42.059 -0.234 0.000 0.891 284 L HN 0.289 nan 8.230 nan 0.000 0.431 285 Y N 0.791 121.117 120.300 0.043 0.000 2.128 285 Y HA -0.321 4.229 4.550 -0.000 0.000 0.284 285 Y C 2.398 178.347 175.900 0.082 0.000 1.154 285 Y CA 2.172 60.317 58.100 0.074 0.000 1.149 285 Y CB -0.215 38.289 38.460 0.074 0.000 0.976 285 Y HN 0.340 nan 8.280 nan 0.000 0.505 286 N N 0.296 119.156 118.700 0.266 0.000 2.364 286 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 286 N C 1.268 176.839 175.510 0.102 0.000 1.022 286 N CA 1.304 54.456 53.050 0.170 0.000 0.883 286 N CB -0.241 38.344 38.487 0.163 0.000 0.965 286 N HN 0.461 nan 8.380 nan 0.000 0.438 287 R N -0.169 120.411 120.500 0.134 0.000 2.334 287 R HA 0.245 4.585 4.340 -0.000 0.000 0.216 287 R C 0.161 176.524 176.300 0.104 0.000 0.905 287 R CA -0.256 55.929 56.100 0.142 0.000 1.064 287 R CB 0.292 30.741 30.300 0.250 0.000 1.046 287 R HN 0.113 nan 8.270 nan 0.000 0.508 288 L N 2.296 123.540 121.223 0.035 0.000 2.483 288 L HA 0.085 4.424 4.340 -0.000 0.000 0.275 288 L C -1.855 175.003 176.870 -0.022 0.000 1.220 288 L CA -1.621 53.205 54.840 -0.024 0.000 0.833 288 L CB -0.045 41.918 42.059 -0.161 0.000 1.102 288 L HN -0.198 nan 8.230 nan 0.000 0.490 289 P HA 0.034 nan 4.420 nan 0.000 0.264 289 P C 0.142 177.427 177.300 -0.025 0.000 1.183 289 P CA 0.044 63.146 63.100 0.003 0.000 0.763 289 P CB 0.475 32.193 31.700 0.029 0.000 0.807 290 R N 2.699 123.189 120.500 -0.017 0.000 2.091 290 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 290 R C 1.975 178.256 176.300 -0.032 0.000 1.136 290 R CA 1.929 58.013 56.100 -0.026 0.000 0.959 290 R CB -0.805 29.488 30.300 -0.011 0.000 0.856 290 R HN 0.543 nan 8.270 nan 0.000 0.437 291 A N 0.948 123.757 122.820 -0.019 0.000 1.969 291 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 291 A C 1.912 179.476 177.584 -0.033 0.000 1.169 291 A CA 1.128 53.153 52.037 -0.020 0.000 0.635 291 A CB -0.159 18.838 19.000 -0.005 0.000 0.810 291 A HN 0.143 nan 8.150 nan 0.000 0.445 292 E N -0.131 120.051 120.200 -0.030 0.000 2.072 292 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 292 E C 2.243 178.768 176.600 -0.125 0.000 0.985 292 E CA 1.196 57.571 56.400 -0.042 0.000 0.801 292 E CB -0.523 29.182 29.700 0.008 0.000 0.750 292 E HN 0.350 nan 8.360 nan 0.000 0.452 293 V N 1.896 121.728 119.914 -0.136 0.000 2.295 293 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 293 V C 2.568 178.593 176.094 -0.115 0.000 1.049 293 V CA 2.129 64.318 62.300 -0.186 0.000 1.024 293 V CB -0.789 30.911 31.823 -0.205 0.000 0.648 293 V HN 0.324 nan 8.190 nan 0.000 0.447 294 S N 0.429 116.082 115.700 -0.078 0.000 2.382 294 S HA -0.274 4.196 4.470 -0.000 0.000 0.228 294 S C 2.070 176.627 174.600 -0.072 0.000 1.027 294 S CA 1.619 59.787 58.200 -0.052 0.000 0.991 294 S CB -0.540 62.640 63.200 -0.035 0.000 0.823 294 S HN 0.588 nan 8.310 nan 0.000 0.469 295 R N 1.527 121.969 120.500 -0.097 0.000 2.070 295 R HA -0.096 4.244 4.340 -0.000 0.000 0.233 295 R C 2.492 178.679 176.300 -0.189 0.000 1.137 295 R CA 1.943 57.968 56.100 -0.124 0.000 0.945 295 R CB -0.619 29.612 30.300 -0.114 0.000 0.845 295 R HN 0.664 nan 8.270 nan 0.000 0.430 296 I N -1.013 119.405 120.570 -0.253 0.000 2.439 296 I HA -0.078 4.092 4.170 -0.000 0.000 0.251 296 I C 1.548 177.582 176.117 -0.137 0.000 1.139 296 I CA 1.419 62.528 61.300 -0.318 0.000 1.438 296 I CB -0.346 37.388 38.000 -0.444 0.000 1.085 296 I HN 0.118 nan 8.210 nan 0.000 0.427 297 E N 1.407 121.578 120.200 -0.048 0.000 2.204 297 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 297 E C 2.235 178.834 176.600 -0.002 0.000 0.989 297 E CA 1.383 57.800 56.400 0.030 0.000 0.824 297 E CB -0.151 29.584 29.700 0.057 0.000 0.756 297 E HN 0.780 nan 8.360 nan 0.000 0.477 298 S N 0.360 116.031 115.700 -0.047 0.000 2.515 298 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 298 S C 1.909 176.468 174.600 -0.067 0.000 0.987 298 S CA 0.247 58.423 58.200 -0.040 0.000 0.936 298 S CB -0.188 62.982 63.200 -0.049 0.000 0.766 298 S HN 0.156 nan 8.310 nan 0.000 0.528 299 L N 0.397 121.536 121.223 -0.141 0.000 2.109 299 L HA 0.213 4.553 4.340 -0.000 0.000 0.207 299 L C 0.863 177.688 176.870 -0.075 0.000 1.086 299 L CA 1.000 55.715 54.840 -0.208 0.000 0.760 299 L CB -0.154 41.581 42.059 -0.539 0.000 0.910 299 L HN 0.370 nan 8.230 nan 0.000 0.437 300 E N -1.054 119.160 120.200 0.022 0.000 2.314 300 E HA 0.215 4.564 4.350 -0.000 0.000 0.272 300 E C -1.487 175.209 176.600 0.160 0.000 0.884 300 E CA -0.780 55.694 56.400 0.124 0.000 0.753 300 E CB 2.446 32.264 29.700 0.196 0.000 1.213 300 E HN -0.099 nan 8.360 nan 0.000 0.432 301 F N 3.561 123.541 119.950 0.050 0.000 2.472 301 F HA 0.306 4.833 4.527 -0.000 0.000 0.364 301 F C -1.092 174.744 175.800 0.060 0.000 1.090 301 F CA -0.408 57.620 58.000 0.046 0.000 1.188 301 F CB 0.295 39.316 39.000 0.034 0.000 1.105 301 F HN 0.242 nan 8.300 nan 0.000 0.536 302 L N 7.284 128.109 121.223 -0.664 0.000 2.372 302 L HA 0.312 4.652 4.340 -0.000 0.000 0.274 302 L C -0.019 176.359 176.870 -0.820 0.000 0.988 302 L CA -0.152 54.322 54.840 -0.612 0.000 0.833 302 L CB 1.276 43.203 42.059 -0.221 0.000 1.236 302 L HN 0.723 nan 8.230 nan 0.000 0.410 303 D N 2.045 121.965 120.400 -0.800 0.000 2.216 303 D HA 0.018 4.657 4.640 -0.000 0.000 0.208 303 D C -0.033 176.157 176.300 -0.182 0.000 0.960 303 D CA 0.918 54.638 54.000 -0.467 0.000 0.861 303 D CB 0.644 41.358 40.800 -0.143 0.000 0.985 303 D HN 0.639 nan 8.370 nan 0.000 0.493 304 E N -0.717 119.399 120.200 -0.140 0.000 2.212 304 E HA 0.239 4.589 4.350 -0.000 0.000 0.268 304 E C 0.360 176.915 176.600 -0.076 0.000 0.902 304 E CA -0.424 55.933 56.400 -0.072 0.000 0.779 304 E CB 1.293 30.971 29.700 -0.036 0.000 1.172 304 E HN -0.130 nan 8.360 nan 0.000 0.409 305 M N 1.835 121.400 119.600 -0.058 0.000 2.382 305 M HA 0.118 4.598 4.480 -0.000 0.000 0.247 305 M C 0.842 177.103 176.300 -0.065 0.000 1.104 305 M CA 0.570 55.833 55.300 -0.061 0.000 1.030 305 M CB -0.253 32.320 32.600 -0.045 0.000 1.424 305 M HN 0.569 nan 8.290 nan 0.000 0.486 306 E N 0.904 121.071 120.200 -0.055 0.000 2.051 306 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 306 E C 2.060 178.603 176.600 -0.094 0.000 0.991 306 E CA 0.931 57.293 56.400 -0.063 0.000 0.799 306 E CB 0.059 29.735 29.700 -0.040 0.000 0.748 306 E HN 0.366 nan 8.360 nan 0.000 0.449 307 L N 0.923 122.106 121.223 -0.066 0.000 2.056 307 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 307 L C 2.482 179.298 176.870 -0.091 0.000 1.078 307 L CA 0.682 55.485 54.840 -0.062 0.000 0.749 307 L CB -0.146 41.922 42.059 0.016 0.000 0.901 307 L HN 0.213 nan 8.230 nan 0.000 0.433 308 L N 0.592 121.764 121.223 -0.086 0.000 1.990 308 L HA -0.284 4.056 4.340 -0.000 0.000 0.213 308 L C 2.424 179.207 176.870 -0.145 0.000 1.072 308 L CA 2.254 57.024 54.840 -0.117 0.000 0.755 308 L CB -0.576 41.392 42.059 -0.152 0.000 0.889 308 L HN 0.280 nan 8.230 nan 0.000 0.432 309 E N -0.936 119.178 120.200 -0.142 0.000 2.058 309 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 309 E C 2.182 178.692 176.600 -0.149 0.000 0.997 309 E CA 1.826 58.148 56.400 -0.130 0.000 0.801 309 E CB -0.212 29.426 29.700 -0.102 0.000 0.746 309 E HN 0.645 nan 8.360 nan 0.000 0.450 310 Q N -0.623 119.024 119.800 -0.255 0.000 2.050 310 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 310 Q C 2.132 177.942 176.000 -0.317 0.000 0.980 310 Q CA 1.139 56.660 55.803 -0.470 0.000 0.840 310 Q CB -0.152 27.941 28.738 -1.075 0.000 0.898 310 Q HN 0.279 nan 8.270 nan 0.000 0.424 311 L N 0.377 121.481 121.223 -0.198 0.000 2.017 311 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 311 L C 2.233 179.242 176.870 0.233 0.000 1.073 311 L CA 1.718 56.645 54.840 0.145 0.000 0.745 311 L CB -0.818 41.346 42.059 0.174 0.000 0.894 311 L HN 0.349 nan 8.230 nan 0.000 0.432 312 M N -1.274 118.373 119.600 0.078 0.000 2.175 312 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 312 M C 1.967 178.311 176.300 0.074 0.000 1.063 312 M CA 1.139 56.483 55.300 0.073 0.000 1.119 312 M CB -0.831 31.739 32.600 -0.050 0.000 1.377 312 M HN 0.188 nan 8.290 nan 0.000 0.415 313 R N -0.513 119.997 120.500 0.016 0.000 2.316 313 R HA -0.060 4.280 4.340 -0.000 0.000 0.202 313 R C 0.508 176.678 176.300 -0.218 0.000 1.029 313 R CA 0.824 56.871 56.100 -0.088 0.000 1.018 313 R CB -0.630 29.587 30.300 -0.138 0.000 0.888 313 R HN 0.533 nan 8.270 nan 0.000 0.471 314 H N -1.789 117.262 119.070 -0.032 0.000 2.528 314 H HA 0.247 4.803 4.556 -0.000 0.000 0.282 314 H C -0.837 174.255 175.328 -0.394 0.000 1.097 314 H CA -0.015 55.949 56.048 -0.140 0.000 1.121 314 H CB 0.225 29.950 29.762 -0.061 0.000 1.590 314 H HN -0.012 nan 8.280 nan 0.000 0.553 315 Y N -0.322 119.949 120.300 -0.047 0.000 2.545 315 Y HA 0.460 5.010 4.550 -0.000 0.000 0.348 315 Y C -0.081 175.685 175.900 -0.224 0.000 1.002 315 Y CA -1.432 56.545 58.100 -0.205 0.000 1.039 315 Y CB 1.526 39.857 38.460 -0.215 0.000 1.271 315 Y HN 0.170 nan 8.280 nan 0.000 0.467 316 C N 1.448 120.629 119.300 -0.197 0.000 2.994 316 C HA 0.870 5.330 4.460 -0.000 0.000 0.304 316 C C -1.615 173.312 174.990 -0.105 0.000 1.273 316 C CA -1.122 57.823 59.018 -0.122 0.000 1.537 316 C CB 1.041 28.714 27.740 -0.112 0.000 2.001 316 C HN 0.826 nan 8.230 nan 0.000 0.471 317 L N 2.489 123.748 121.223 0.061 0.000 2.325 317 L HA 0.794 5.134 4.340 -0.000 0.000 0.281 317 L C -0.455 176.585 176.870 0.282 0.000 1.004 317 L CA -0.005 54.952 54.840 0.195 0.000 0.823 317 L CB 0.768 42.932 42.059 0.175 0.000 1.236 317 L HN 1.072 nan 8.230 nan 0.000 0.415 318 C N 3.834 123.298 119.300 0.273 0.000 2.561 318 C HA 0.857 5.317 4.460 -0.000 0.000 0.319 318 C C -1.120 174.103 174.990 0.388 0.000 1.198 318 C CA -0.890 58.261 59.018 0.222 0.000 1.665 318 C CB 0.724 28.478 27.740 0.025 0.000 2.258 318 C HN 0.973 nan 8.230 nan 0.000 0.493 319 W N 0.642 121.931 121.300 -0.018 0.000 3.274 319 W HA 0.774 5.433 4.660 -0.000 0.000 0.327 319 W C -0.822 175.663 176.519 -0.056 0.000 1.172 319 W CA -0.750 56.573 57.345 -0.037 0.000 1.217 319 W CB 0.763 30.218 29.460 -0.008 0.000 1.376 319 W HN 0.903 nan 8.180 nan 0.000 0.507 320 A N 2.307 125.104 122.820 -0.038 0.000 2.380 320 A HA 0.955 5.275 4.320 -0.000 0.000 0.315 320 A C -0.378 177.279 177.584 0.123 0.000 1.101 320 A CA -0.375 51.605 52.037 -0.095 0.000 0.771 320 A CB 1.713 20.497 19.000 -0.361 0.000 1.287 320 A HN 1.092 nan 8.150 nan 0.000 0.436 321 T N -1.032 113.713 114.554 0.318 0.000 2.896 321 T HA 0.804 5.154 4.350 -0.000 0.000 0.297 321 T C -0.918 174.068 174.700 0.476 0.000 1.108 321 T CA -0.763 61.604 62.100 0.446 0.000 1.004 321 T CB 1.716 70.767 68.868 0.306 0.000 1.159 321 T HN 1.080 nan 8.240 nan 0.000 0.499 322 K N -0.229 120.385 120.400 0.356 0.000 2.527 322 K HA 0.628 4.948 4.320 -0.000 0.000 0.260 322 K C 0.596 177.251 176.600 0.092 0.000 0.937 322 K CA -0.768 55.597 56.287 0.130 0.000 0.826 322 K CB 1.268 33.708 32.500 -0.099 0.000 1.359 322 K HN 1.446 nan 8.250 nan 0.000 0.434 323 G N 0.939 109.768 108.800 0.048 0.000 2.233 323 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.270 323 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.270 323 G C 0.597 175.536 174.900 0.065 0.000 1.011 323 G CA 0.529 45.653 45.100 0.040 0.000 0.762 323 G HN 0.981 nan 8.290 nan 0.000 0.511 324 G N -0.591 108.263 108.800 0.090 0.000 3.088 324 G HA2 0.168 4.128 3.960 -0.000 0.000 0.217 324 G HA3 0.168 4.128 3.960 -0.000 0.000 0.217 324 G C 1.266 176.208 174.900 0.069 0.000 1.159 324 G CA 0.842 46.001 45.100 0.097 0.000 0.760 324 G HN 0.391 nan 8.290 nan 0.000 0.550 325 N N 1.155 119.887 118.700 0.054 0.000 2.149 325 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 325 N C 1.880 177.409 175.510 0.031 0.000 1.019 325 N CA 1.068 54.143 53.050 0.042 0.000 0.857 325 N CB -0.184 38.323 38.487 0.033 0.000 0.997 325 N HN 0.567 nan 8.380 nan 0.000 0.426 326 E N 0.371 120.587 120.200 0.027 0.000 2.077 326 E HA -0.106 4.243 4.350 -0.000 0.000 0.193 326 E C 1.602 178.210 176.600 0.013 0.000 0.989 326 E CA 0.783 57.194 56.400 0.018 0.000 0.800 326 E CB -0.008 29.702 29.700 0.017 0.000 0.746 326 E HN 0.300 nan 8.360 nan 0.000 0.452 327 L N -0.853 120.378 121.223 0.014 0.000 2.418 327 L HA 0.141 4.480 4.340 -0.000 0.000 0.218 327 L C 1.372 178.245 176.870 0.004 0.000 1.125 327 L CA 0.478 55.315 54.840 -0.004 0.000 0.835 327 L CB 0.231 42.276 42.059 -0.023 0.000 0.953 327 L HN 0.396 nan 8.230 nan 0.000 0.454 328 G N -0.014 108.803 108.800 0.028 0.000 2.182 328 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.248 328 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.248 328 G C 0.768 175.708 174.900 0.067 0.000 1.042 328 G CA 0.253 45.378 45.100 0.041 0.000 0.775 328 G HN 0.273 nan 8.290 nan 0.000 0.501 329 L N -0.137 121.141 121.223 0.092 0.000 2.083 329 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 329 L C 2.971 179.953 176.870 0.186 0.000 1.083 329 L CA 2.200 57.133 54.840 0.154 0.000 0.752 329 L CB -0.404 41.779 42.059 0.206 0.000 0.899 329 L HN 0.654 nan 8.230 nan 0.000 0.433 330 K N 0.318 120.808 120.400 0.150 0.000 2.442 330 K HA -0.167 4.153 4.320 -0.000 0.000 0.198 330 K C 1.281 177.974 176.600 0.155 0.000 1.044 330 K CA 1.311 57.688 56.287 0.149 0.000 0.948 330 K CB -0.135 32.425 32.500 0.100 0.000 0.762 330 K HN 0.414 nan 8.250 nan 0.000 0.472 331 E N 0.867 121.147 120.200 0.133 0.000 2.447 331 E HA 0.130 4.480 4.350 -0.000 0.000 0.195 331 E C 0.133 176.813 176.600 0.134 0.000 1.028 331 E CA -0.270 56.198 56.400 0.114 0.000 0.876 331 E CB 0.127 29.868 29.700 0.068 0.000 0.885 331 E HN 0.292 nan 8.360 nan 0.000 0.500 332 I N 1.555 122.226 120.570 0.168 0.000 2.775 332 I HA -0.073 4.096 4.170 -0.000 0.000 0.290 332 I C 0.610 176.825 176.117 0.163 0.000 1.203 332 I CA 0.835 62.209 61.300 0.123 0.000 1.433 332 I CB 0.633 38.707 38.000 0.122 0.000 1.354 332 I HN -0.051 nan 8.210 nan 0.000 0.579 333 T N 4.560 119.091 114.554 -0.039 0.000 2.787 333 T HA 0.467 4.817 4.350 -0.000 0.000 0.297 333 T C -0.672 173.816 174.700 -0.354 0.000 1.221 333 T CA -0.599 61.417 62.100 -0.140 0.000 1.006 333 T CB 0.913 69.761 68.868 -0.033 0.000 1.328 333 T HN 0.368 nan 8.240 nan 0.000 0.509 334 Y N 0.000 120.083 120.300 -0.362 0.000 2.660 334 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 334 Y CA 0.000 57.919 58.100 -0.302 0.000 1.940 334 Y CB 0.000 38.290 38.460 -0.283 0.000 1.050 334 Y HN 0.000 nan 8.280 nan 0.000 0.758