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 1tzm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNLQRFPRYP LTFGPTPIQP LARLSKHLGG KVHLYAKRED CNSGLAFGGN DATA SEQUENCE KTRKLEYLIP EALAQGCDTL VSIGGIQSNQ TRQVAAVAAH LGMKCVLVQE DATA SEQUENCE NWVNYSDAVY DRVGNIQMSR ILGADVRLVX XXXXXXXXXS WEDALESVRA DATA SEQUENCE AGGKPYAIPA GCSDHPLGGL GFVGFAEEVR AQEAELGFKF DYVVVCSVTG DATA SEQUENCE STQAGMVVGF AADGRADRVI GVDASAKPAQ TREQITRIAR QTAEKVGLER DATA SEQUENCE DIMRADVVLD ERFAGPEYGL PNEGTLEAIR LCARTEGMLT DPVYEGKSMH DATA SEQUENCE GMIEMVRNGE FPEGSRVLYA HLGGVPALNG YSFIFRDG 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 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 N N 1.079 119.821 118.700 0.070 0.000 2.653 2 N HA 0.389 5.129 4.740 -0.000 0.000 0.261 2 N C -1.040 174.563 175.510 0.155 0.000 1.216 2 N CA -0.583 52.510 53.050 0.072 0.000 0.784 2 N CB 1.627 40.133 38.487 0.032 0.000 1.327 2 N HN 0.838 nan 8.380 nan 0.000 0.539 3 L N 2.750 124.065 121.223 0.154 0.000 2.095 3 L HA 0.178 4.518 4.340 -0.000 0.000 0.204 3 L C 1.576 178.635 176.870 0.315 0.000 1.080 3 L CA 1.786 56.780 54.840 0.256 0.000 0.759 3 L CB -0.334 41.785 42.059 0.101 0.000 0.914 3 L HN 0.548 nan 8.230 nan 0.000 0.439 4 Q N 0.357 120.254 119.800 0.162 0.000 2.325 4 Q HA -0.244 4.096 4.340 -0.000 0.000 0.211 4 Q C 2.403 178.440 176.000 0.061 0.000 0.988 4 Q CA 2.324 58.197 55.803 0.117 0.000 0.887 4 Q CB -0.945 27.824 28.738 0.051 0.000 0.915 4 Q HN 0.620 nan 8.270 nan 0.000 0.440 5 R N 0.380 120.855 120.500 -0.042 0.000 2.105 5 R HA -0.084 4.256 4.340 -0.000 0.000 0.239 5 R C 0.577 176.667 176.300 -0.349 0.000 1.135 5 R CA 1.542 57.465 56.100 -0.294 0.000 0.967 5 R CB -1.404 28.552 30.300 -0.573 0.000 0.861 5 R HN 0.268 nan 8.270 nan 0.000 0.442 6 F N 1.676 121.696 119.950 0.116 0.000 2.404 6 F HA 0.416 4.943 4.527 -0.000 0.000 0.345 6 F C -1.610 174.307 175.800 0.196 0.000 1.110 6 F CA -3.124 54.982 58.000 0.177 0.000 1.130 6 F CB 1.310 40.452 39.000 0.236 0.000 1.129 6 F HN 0.059 nan 8.300 nan 0.000 0.500 7 P HA 0.151 nan 4.420 nan 0.000 0.271 7 P C -0.974 176.305 177.300 -0.035 0.000 1.218 7 P CA -0.489 62.672 63.100 0.101 0.000 0.780 7 P CB 1.300 33.045 31.700 0.077 0.000 0.901 8 R N 2.323 122.709 120.500 -0.191 0.000 2.532 8 R HA 0.301 4.641 4.340 -0.000 0.000 0.297 8 R C -1.585 174.589 176.300 -0.210 0.000 0.984 8 R CA -0.786 55.043 56.100 -0.451 0.000 0.884 8 R CB 1.009 30.939 30.300 -0.616 0.000 1.182 8 R HN 0.435 nan 8.270 nan 0.000 0.442 9 Y N 6.909 127.060 120.300 -0.248 0.000 2.404 9 Y HA 0.329 4.879 4.550 -0.000 0.000 0.344 9 Y C -1.942 173.879 175.900 -0.133 0.000 0.970 9 Y CA -2.594 55.419 58.100 -0.145 0.000 1.180 9 Y CB 1.047 39.441 38.460 -0.110 0.000 1.138 9 Y HN 0.461 nan 8.280 nan 0.000 0.510 10 P HA -0.075 nan 4.420 nan 0.000 0.253 10 P C -0.129 177.211 177.300 0.067 0.000 1.170 10 P CA 0.913 63.957 63.100 -0.093 0.000 0.806 10 P CB 0.548 32.142 31.700 -0.177 0.000 0.775 11 L N 2.447 123.675 121.223 0.008 0.000 3.086 11 L HA 0.143 4.483 4.340 -0.000 0.000 0.274 11 L C 1.196 177.942 176.870 -0.207 0.000 1.184 11 L CA 0.145 54.944 54.840 -0.068 0.000 1.002 11 L CB 0.512 42.545 42.059 -0.043 0.000 1.383 11 L HN 0.345 nan 8.230 nan 0.000 0.582 12 T N -4.725 109.719 114.554 -0.184 0.000 2.942 12 T HA 0.407 4.757 4.350 -0.000 0.000 0.289 12 T C 0.510 175.078 174.700 -0.220 0.000 1.044 12 T CA -0.524 61.420 62.100 -0.260 0.000 1.023 12 T CB 1.251 70.043 68.868 -0.127 0.000 1.123 12 T HN -0.140 nan 8.240 nan 0.000 0.512 13 F N 1.157 121.093 119.950 -0.023 0.000 2.502 13 F HA 0.427 4.954 4.527 -0.000 0.000 0.298 13 F C 1.933 177.721 175.800 -0.020 0.000 1.111 13 F CA 0.889 58.876 58.000 -0.021 0.000 1.445 13 F CB -0.641 38.351 39.000 -0.013 0.000 1.081 13 F HN 1.216 nan 8.300 nan 0.000 0.558 14 G N -0.848 108.026 108.800 0.123 0.000 2.278 14 G HA2 0.070 4.030 3.960 -0.000 0.000 0.265 14 G HA3 0.070 4.030 3.960 -0.000 0.000 0.265 14 G C -2.827 172.105 174.900 0.054 0.000 1.329 14 G CA -0.999 44.141 45.100 0.067 0.000 1.017 14 G HN -0.139 nan 8.290 nan 0.000 0.472 15 P HA 0.311 nan 4.420 nan 0.000 0.268 15 P C 0.472 177.799 177.300 0.045 0.000 1.204 15 P CA 0.677 63.788 63.100 0.019 0.000 0.768 15 P CB 0.523 32.222 31.700 -0.002 0.000 0.842 16 T N 1.420 116.003 114.554 0.048 0.000 2.884 16 T HA 0.330 4.680 4.350 -0.000 0.000 0.298 16 T C -2.066 172.671 174.700 0.061 0.000 0.998 16 T CA -1.755 60.392 62.100 0.077 0.000 1.124 16 T CB 0.207 69.141 68.868 0.110 0.000 0.931 16 T HN 0.305 nan 8.240 nan 0.000 0.531 17 P HA 0.403 nan 4.420 nan 0.000 0.274 17 P C -0.689 176.666 177.300 0.092 0.000 1.231 17 P CA -0.607 62.536 63.100 0.072 0.000 0.790 17 P CB 0.845 32.586 31.700 0.070 0.000 0.951 18 I N 2.084 122.717 120.570 0.106 0.000 2.404 18 I HA 0.294 4.464 4.170 -0.000 0.000 0.293 18 I C 0.504 176.745 176.117 0.206 0.000 0.992 18 I CA -0.503 60.887 61.300 0.150 0.000 1.149 18 I CB 1.514 39.606 38.000 0.154 0.000 1.315 18 I HN 0.267 nan 8.210 nan 0.000 0.446 19 Q N 6.670 126.611 119.800 0.234 0.000 2.413 19 Q HA 0.510 4.850 4.340 -0.000 0.000 0.276 19 Q C -2.635 173.509 176.000 0.239 0.000 1.099 19 Q CA -2.010 53.919 55.803 0.210 0.000 0.814 19 Q CB 2.370 31.189 28.738 0.134 0.000 1.379 19 Q HN 0.283 nan 8.270 nan 0.000 0.436 20 P HA 0.194 nan 4.420 nan 0.000 0.284 20 P C -0.818 176.437 177.300 -0.075 0.000 1.253 20 P CA -0.229 62.828 63.100 -0.073 0.000 0.800 20 P CB 0.633 32.290 31.700 -0.072 0.000 0.961 21 L N 1.795 122.927 121.223 -0.151 0.000 2.843 21 L HA 0.339 4.679 4.340 -0.000 0.000 0.234 21 L C 1.490 178.300 176.870 -0.100 0.000 1.264 21 L CA -0.392 54.397 54.840 -0.084 0.000 1.052 21 L CB 0.086 42.107 42.059 -0.064 0.000 1.372 21 L HN 0.408 nan 8.230 nan 0.000 0.466 22 A N 1.177 123.943 122.820 -0.090 0.000 1.851 22 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 22 A C 2.389 179.957 177.584 -0.027 0.000 1.195 22 A CA 1.441 53.439 52.037 -0.064 0.000 0.622 22 A CB -0.190 18.780 19.000 -0.050 0.000 0.831 22 A HN 0.575 nan 8.150 nan 0.000 0.444 23 R N -1.114 119.373 120.500 -0.020 0.000 2.080 23 R HA -0.152 4.188 4.340 -0.000 0.000 0.236 23 R C 2.175 178.483 176.300 0.014 0.000 1.137 23 R CA 1.563 57.662 56.100 -0.001 0.000 0.943 23 R CB -0.807 29.485 30.300 -0.013 0.000 0.846 23 R HN 0.509 nan 8.270 nan 0.000 0.431 24 L N 0.981 122.192 121.223 -0.020 0.000 2.046 24 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 24 L C 2.101 178.989 176.870 0.029 0.000 1.077 24 L CA 1.800 56.628 54.840 -0.020 0.000 0.747 24 L CB -0.596 41.423 42.059 -0.068 0.000 0.896 24 L HN -0.017 nan 8.230 nan 0.000 0.432 25 S N -0.249 115.450 115.700 -0.002 0.000 2.359 25 S HA -0.271 4.199 4.470 -0.000 0.000 0.224 25 S C 1.983 176.598 174.600 0.025 0.000 1.035 25 S CA 1.851 60.052 58.200 0.001 0.000 1.018 25 S CB -0.370 62.819 63.200 -0.020 0.000 0.876 25 S HN 0.533 nan 8.310 nan 0.000 0.448 26 K N 0.251 120.671 120.400 0.033 0.000 2.097 26 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 26 K C 2.066 178.695 176.600 0.049 0.000 1.049 26 K CA 1.669 57.976 56.287 0.033 0.000 0.933 26 K CB -0.244 32.273 32.500 0.029 0.000 0.717 26 K HN 0.502 nan 8.250 nan 0.000 0.442 27 H N 0.228 119.286 119.070 -0.019 0.000 2.387 27 H HA -0.030 4.526 4.556 -0.000 0.000 0.299 27 H C 1.516 176.835 175.328 -0.014 0.000 1.090 27 H CA 1.758 57.795 56.048 -0.017 0.000 1.332 27 H CB 0.064 29.814 29.762 -0.021 0.000 1.386 27 H HN 0.166 nan 8.280 nan 0.000 0.516 28 L N -0.955 120.328 121.223 0.100 0.000 2.599 28 L HA 0.174 4.514 4.340 -0.000 0.000 0.230 28 L C 1.586 178.447 176.870 -0.015 0.000 1.141 28 L CA 0.678 55.544 54.840 0.044 0.000 0.877 28 L CB 0.378 42.486 42.059 0.083 0.000 1.009 28 L HN 0.719 nan 8.230 nan 0.000 0.447 29 G N -1.742 107.040 108.800 -0.031 0.000 2.551 29 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.186 29 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.186 29 G C 0.904 175.788 174.900 -0.028 0.000 1.002 29 G CA -0.312 44.767 45.100 -0.035 0.000 0.723 29 G HN 0.359 nan 8.290 nan 0.000 0.481 30 G N 0.225 109.010 108.800 -0.024 0.000 2.212 30 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.266 30 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.266 30 G C 1.070 175.922 174.900 -0.081 0.000 0.978 30 G CA 1.525 46.610 45.100 -0.026 0.000 0.632 30 G HN 0.887 nan 8.290 nan 0.000 0.537 31 K N -0.431 119.919 120.400 -0.084 0.000 2.432 31 K HA 0.333 4.653 4.320 -0.000 0.000 0.196 31 K C 0.408 176.885 176.600 -0.205 0.000 1.038 31 K CA 0.964 57.184 56.287 -0.112 0.000 0.986 31 K CB 0.713 33.184 32.500 -0.048 0.000 0.782 31 K HN 0.350 nan 8.250 nan 0.000 0.485 32 V N 2.096 121.870 119.914 -0.233 0.000 2.686 32 V HA 0.133 4.253 4.120 -0.000 0.000 0.306 32 V C -0.817 175.104 176.094 -0.288 0.000 1.065 32 V CA -1.091 61.051 62.300 -0.264 0.000 0.894 32 V CB 1.754 33.530 31.823 -0.078 0.000 1.004 32 V HN 0.183 nan 8.190 nan 0.000 0.424 33 H N 5.212 124.282 119.070 -0.001 0.000 2.723 33 H HA 0.533 5.089 4.556 -0.000 0.000 0.294 33 H C -0.507 174.824 175.328 0.006 0.000 1.079 33 H CA -0.207 55.821 56.048 -0.033 0.000 1.411 33 H CB 1.065 30.860 29.762 0.055 0.000 1.439 33 H HN 0.428 nan 8.280 nan 0.000 0.474 34 L N 4.211 125.411 121.223 -0.038 0.000 2.309 34 L HA 0.413 4.753 4.340 -0.000 0.000 0.282 34 L C -0.610 176.196 176.870 -0.106 0.000 1.036 34 L CA -0.780 54.073 54.840 0.022 0.000 0.806 34 L CB 0.739 42.791 42.059 -0.013 0.000 1.220 34 L HN 0.419 nan 8.230 nan 0.000 0.429 35 Y N 0.666 121.037 120.300 0.119 0.000 2.638 35 Y HA 0.797 5.346 4.550 -0.000 0.000 0.339 35 Y C -0.158 175.823 175.900 0.135 0.000 1.084 35 Y CA -1.167 57.014 58.100 0.136 0.000 1.068 35 Y CB 2.147 40.719 38.460 0.187 0.000 1.294 35 Y HN 0.540 nan 8.280 nan 0.000 0.480 36 A N 1.493 124.504 122.820 0.318 0.000 2.381 36 A HA 0.644 4.964 4.320 -0.000 0.000 0.299 36 A C -1.336 176.386 177.584 0.231 0.000 1.049 36 A CA -0.934 51.291 52.037 0.312 0.000 0.715 36 A CB 1.245 20.444 19.000 0.333 0.000 1.222 36 A HN 0.655 nan 8.150 nan 0.000 0.428 37 K N 2.238 122.758 120.400 0.201 0.000 2.253 37 K HA 0.336 4.656 4.320 -0.000 0.000 0.277 37 K C -0.413 176.314 176.600 0.213 0.000 1.053 37 K CA -0.644 55.745 56.287 0.171 0.000 0.892 37 K CB 0.529 33.136 32.500 0.179 0.000 1.102 37 K HN 0.588 nan 8.250 nan 0.000 0.469 38 R N 4.052 124.653 120.500 0.167 0.000 3.268 38 R HA 0.028 4.368 4.340 -0.000 0.000 0.217 38 R C 0.093 176.468 176.300 0.126 0.000 1.568 38 R CA -0.078 56.099 56.100 0.129 0.000 1.322 38 R CB 0.159 30.505 30.300 0.077 0.000 1.280 38 R HN 0.702 nan 8.270 nan 0.000 0.667 39 E N 1.189 121.490 120.200 0.168 0.000 2.274 39 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 39 E C 1.030 177.693 176.600 0.105 0.000 0.996 39 E CA 0.874 57.373 56.400 0.165 0.000 0.840 39 E CB 0.212 30.048 29.700 0.227 0.000 0.772 39 E HN 0.536 nan 8.360 nan 0.000 0.491 40 D N -0.521 119.904 120.400 0.042 0.000 2.371 40 D HA -0.112 4.528 4.640 -0.000 0.000 0.221 40 D C 0.794 177.098 176.300 0.006 0.000 0.986 40 D CA 0.262 54.243 54.000 -0.031 0.000 0.899 40 D CB -0.324 40.276 40.800 -0.334 0.000 0.902 40 D HN 0.038 nan 8.370 nan 0.000 0.530 41 C N 1.604 120.932 119.300 0.047 0.000 2.742 41 C HA 0.203 4.663 4.460 -0.000 0.000 0.283 41 C C 1.493 176.598 174.990 0.192 0.000 1.451 41 C CA -0.511 58.579 59.018 0.121 0.000 1.785 41 C CB -1.320 26.477 27.740 0.096 0.000 2.664 41 C HN 0.389 nan 8.230 nan 0.000 0.544 42 N N 0.366 119.135 118.700 0.114 0.000 2.398 42 N HA 0.024 4.764 4.740 -0.000 0.000 0.188 42 N C 0.157 175.549 175.510 -0.196 0.000 1.122 42 N CA 0.508 53.595 53.050 0.062 0.000 0.866 42 N CB 0.164 38.668 38.487 0.028 0.000 0.970 42 N HN 0.369 nan 8.380 nan 0.000 0.462 43 S N -2.653 112.865 115.700 -0.304 0.000 2.565 43 S HA 0.604 5.074 4.470 -0.000 0.000 0.269 43 S C 0.309 174.564 174.600 -0.576 0.000 1.153 43 S CA -0.434 57.288 58.200 -0.796 0.000 0.835 43 S CB 0.963 63.905 63.200 -0.431 0.000 1.122 43 S HN 0.158 nan 8.310 nan 0.000 0.462 44 G N 1.092 109.481 108.800 -0.684 0.000 2.985 44 G HA2 0.228 4.188 3.960 -0.000 0.000 0.209 44 G HA3 0.228 4.188 3.960 -0.000 0.000 0.209 44 G C 0.124 174.917 174.900 -0.179 0.000 1.165 44 G CA -0.045 44.980 45.100 -0.125 0.000 0.776 44 G HN 0.587 nan 8.290 nan 0.000 0.541 45 L N 1.554 122.629 121.223 -0.246 0.000 2.375 45 L HA 0.436 4.776 4.340 -0.000 0.000 0.276 45 L C 1.077 177.847 176.870 -0.166 0.000 1.162 45 L CA -0.291 54.430 54.840 -0.198 0.000 0.991 45 L CB 0.378 42.310 42.059 -0.212 0.000 1.315 45 L HN 0.182 nan 8.230 nan 0.000 0.431 46 A N 3.010 125.682 122.820 -0.247 0.000 2.415 46 A HA -0.258 4.062 4.320 -0.000 0.000 0.292 46 A C 0.817 178.265 177.584 -0.226 0.000 1.452 46 A CA 1.077 52.888 52.037 -0.376 0.000 0.750 46 A CB -1.872 17.028 19.000 -0.166 0.000 1.099 46 A HN 0.854 nan 8.150 nan 0.000 0.391 47 F N -3.841 116.107 119.950 -0.003 0.000 2.571 47 F HA -0.219 4.308 4.527 -0.000 0.000 0.515 47 F C 2.296 178.088 175.800 -0.013 0.000 0.532 47 F CA 1.788 59.791 58.000 0.005 0.000 1.158 47 F CB -1.765 37.244 39.000 0.014 0.000 1.848 47 F HN 2.288 nan 8.300 nan 0.000 0.266 48 G N -0.071 108.796 108.800 0.112 0.000 2.634 48 G HA2 0.296 4.256 3.960 -0.000 0.000 0.309 48 G HA3 0.296 4.256 3.960 -0.000 0.000 0.309 48 G C 1.295 176.244 174.900 0.081 0.000 1.265 48 G CA 1.549 46.675 45.100 0.044 0.000 0.998 48 G HN 2.351 nan 8.290 nan 0.000 0.551 49 G N -1.798 107.041 108.800 0.065 0.000 2.353 49 G HA2 0.369 4.328 3.960 -0.000 0.000 0.615 49 G HA3 0.369 4.328 3.960 -0.000 0.000 0.615 49 G C 0.659 175.620 174.900 0.102 0.000 1.280 49 G CA 0.805 45.956 45.100 0.085 0.000 1.000 49 G HN 2.251 nan 8.290 nan 0.000 0.516 50 N N 0.285 119.066 118.700 0.135 0.000 2.132 50 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 50 N C 1.657 177.306 175.510 0.231 0.000 1.015 50 N CA 2.321 55.525 53.050 0.257 0.000 0.864 50 N CB -0.335 38.206 38.487 0.090 0.000 1.006 50 N HN 0.537 nan 8.380 nan 0.000 0.430 51 K N -0.004 120.452 120.400 0.094 0.000 2.147 51 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 51 K C 1.975 178.621 176.600 0.077 0.000 1.049 51 K CA 1.288 57.618 56.287 0.072 0.000 0.936 51 K CB -0.839 31.676 32.500 0.025 0.000 0.722 51 K HN 0.399 nan 8.250 nan 0.000 0.446 52 T N 1.012 115.602 114.554 0.060 0.000 2.821 52 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 52 T C 1.937 176.654 174.700 0.027 0.000 1.046 52 T CA 1.057 63.170 62.100 0.021 0.000 1.139 52 T CB -0.019 68.839 68.868 -0.015 0.000 0.871 52 T HN 0.298 nan 8.240 nan 0.000 0.454 53 R N 1.207 121.739 120.500 0.054 0.000 2.075 53 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 53 R C 2.233 178.579 176.300 0.076 0.000 1.126 53 R CA 1.296 57.397 56.100 0.002 0.000 0.963 53 R CB -0.035 30.165 30.300 -0.168 0.000 0.858 53 R HN 0.308 nan 8.270 nan 0.000 0.435 54 K N 0.486 120.978 120.400 0.154 0.000 2.009 54 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 54 K C 2.175 178.855 176.600 0.133 0.000 1.049 54 K CA 1.683 58.075 56.287 0.174 0.000 0.929 54 K CB -0.287 32.307 32.500 0.158 0.000 0.714 54 K HN 0.183 nan 8.250 nan 0.000 0.440 55 L N 1.458 122.724 121.223 0.073 0.000 2.089 55 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 55 L C 2.239 179.114 176.870 0.009 0.000 1.079 55 L CA 1.387 56.243 54.840 0.028 0.000 0.758 55 L CB -0.504 41.555 42.059 0.000 0.000 0.891 55 L HN 0.304 nan 8.230 nan 0.000 0.433 56 E N -0.900 119.302 120.200 0.004 0.000 2.219 56 E HA -0.259 4.091 4.350 -0.000 0.000 0.198 56 E C 1.837 178.328 176.600 -0.183 0.000 0.998 56 E CA 1.483 57.839 56.400 -0.073 0.000 0.818 56 E CB -0.114 29.500 29.700 -0.143 0.000 0.741 56 E HN 0.570 nan 8.360 nan 0.000 0.477 57 Y N -0.747 119.563 120.300 0.017 0.000 2.490 57 Y HA -0.005 4.545 4.550 -0.000 0.000 0.285 57 Y C 1.771 177.685 175.900 0.023 0.000 1.117 57 Y CA 0.278 58.395 58.100 0.029 0.000 1.262 57 Y CB 0.363 38.824 38.460 0.002 0.000 1.043 57 Y HN -0.017 nan 8.280 nan 0.000 0.553 58 L N -1.133 120.143 121.223 0.089 0.000 2.249 58 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 58 L C 1.992 178.766 176.870 -0.160 0.000 1.090 58 L CA 0.647 55.499 54.840 0.021 0.000 0.802 58 L CB -0.579 41.477 42.059 -0.006 0.000 0.947 58 L HN 0.119 nan 8.230 nan 0.000 0.453 59 I N 0.587 121.051 120.570 -0.176 0.000 2.151 59 I HA -0.219 3.951 4.170 -0.000 0.000 0.243 59 I C -0.095 175.876 176.117 -0.243 0.000 1.080 59 I CA 1.808 62.929 61.300 -0.298 0.000 1.339 59 I CB -2.339 35.453 38.000 -0.347 0.000 1.039 59 I HN 0.171 nan 8.210 nan 0.000 0.409 60 P HA -0.226 nan 4.420 nan 0.000 0.216 60 P C 1.715 178.993 177.300 -0.036 0.000 1.157 60 P CA 1.716 64.819 63.100 0.005 0.000 0.880 60 P CB -0.057 31.682 31.700 0.065 0.000 0.791 61 E N -0.675 119.500 120.200 -0.040 0.000 2.110 61 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 61 E C 1.911 178.434 176.600 -0.127 0.000 0.988 61 E CA 1.118 57.527 56.400 0.016 0.000 0.804 61 E CB -0.479 29.343 29.700 0.204 0.000 0.745 61 E HN 0.089 nan 8.360 nan 0.000 0.458 62 A N 0.979 123.458 122.820 -0.569 0.000 1.873 62 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 62 A C 2.181 179.642 177.584 -0.204 0.000 1.186 62 A CA 1.053 52.706 52.037 -0.639 0.000 0.616 62 A CB -0.631 17.800 19.000 -0.949 0.000 0.823 62 A HN 0.287 nan 8.150 nan 0.000 0.442 63 L N -0.738 120.376 121.223 -0.183 0.000 2.017 63 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 63 L C 3.160 180.014 176.870 -0.027 0.000 1.073 63 L CA 1.113 55.902 54.840 -0.084 0.000 0.745 63 L CB -0.742 41.282 42.059 -0.058 0.000 0.894 63 L HN 0.453 nan 8.230 nan 0.000 0.432 64 A N -0.187 122.627 122.820 -0.010 0.000 1.859 64 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 64 A C 2.103 179.706 177.584 0.032 0.000 1.198 64 A CA 1.816 53.867 52.037 0.022 0.000 0.629 64 A CB -0.776 18.249 19.000 0.043 0.000 0.830 64 A HN 0.507 nan 8.150 nan 0.000 0.446 65 Q N -1.262 118.569 119.800 0.051 0.000 2.576 65 Q HA 0.050 4.390 4.340 -0.000 0.000 0.218 65 Q C 1.185 177.217 176.000 0.053 0.000 0.983 65 Q CA 0.460 56.308 55.803 0.076 0.000 0.920 65 Q CB -0.498 28.330 28.738 0.150 0.000 0.973 65 Q HN 1.009 nan 8.270 nan 0.000 0.528 66 G N 0.482 109.298 108.800 0.027 0.000 2.203 66 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.263 66 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.263 66 G C 0.228 175.141 174.900 0.021 0.000 1.012 66 G CA 0.119 45.229 45.100 0.017 0.000 0.749 66 G HN 0.423 nan 8.290 nan 0.000 0.512 67 C N 0.695 120.016 119.300 0.035 0.000 2.703 67 C HA 0.442 4.902 4.460 -0.000 0.000 0.411 67 C C 1.505 176.506 174.990 0.019 0.000 1.290 67 C CA 0.594 59.644 59.018 0.053 0.000 2.054 67 C CB 1.010 28.825 27.740 0.125 0.000 2.732 67 C HN 0.686 nan 8.230 nan 0.000 0.650 68 D N -0.727 119.686 120.400 0.021 0.000 2.500 68 D HA 0.066 4.706 4.640 -0.000 0.000 0.217 68 D C -0.164 176.141 176.300 0.008 0.000 1.159 68 D CA 0.156 54.158 54.000 0.004 0.000 0.828 68 D CB 0.170 40.970 40.800 0.000 0.000 1.039 68 D HN 0.530 nan 8.370 nan 0.000 0.512 69 T N 0.962 115.532 114.554 0.026 0.000 2.991 69 T HA 0.431 4.781 4.350 -0.000 0.000 0.303 69 T C -0.480 174.259 174.700 0.064 0.000 1.015 69 T CA -0.610 61.507 62.100 0.029 0.000 1.007 69 T CB 1.880 70.757 68.868 0.014 0.000 1.034 69 T HN 0.009 nan 8.240 nan 0.000 0.446 70 L N 2.968 124.233 121.223 0.070 0.000 2.276 70 L HA 0.687 5.027 4.340 -0.000 0.000 0.286 70 L C -0.447 176.489 176.870 0.110 0.000 1.061 70 L CA -0.976 53.938 54.840 0.124 0.000 0.807 70 L CB 1.254 43.377 42.059 0.106 0.000 1.177 70 L HN 0.331 nan 8.230 nan 0.000 0.429 71 V N 2.648 122.641 119.914 0.131 0.000 2.409 71 V HA 0.533 4.653 4.120 -0.000 0.000 0.291 71 V C -0.070 176.261 176.094 0.396 0.000 1.020 71 V CA -0.140 62.241 62.300 0.135 0.000 0.848 71 V CB 1.682 33.450 31.823 -0.092 0.000 0.990 71 V HN 0.871 nan 8.190 nan 0.000 0.430 72 S N 4.023 119.975 115.700 0.419 0.000 2.851 72 S HA 0.879 5.349 4.470 -0.000 0.000 0.313 72 S C -1.284 173.478 174.600 0.270 0.000 1.163 72 S CA -0.529 57.918 58.200 0.410 0.000 0.850 72 S CB 1.805 65.117 63.200 0.187 0.000 1.245 72 S HN 0.695 nan 8.310 nan 0.000 0.558 73 I N -0.447 120.114 120.570 -0.016 0.000 2.947 73 I HA 0.688 4.858 4.170 -0.000 0.000 0.301 73 I C -0.780 175.214 176.117 -0.204 0.000 1.453 73 I CA 0.010 61.251 61.300 -0.099 0.000 0.984 73 I CB 1.821 39.688 38.000 -0.221 0.000 1.333 73 I HN 0.923 nan 8.210 nan 0.000 0.475 74 G N 2.878 111.407 108.800 -0.452 0.000 2.322 74 G HA2 0.480 4.440 3.960 -0.000 0.000 0.295 74 G HA3 0.480 4.440 3.960 -0.000 0.000 0.295 74 G C -0.729 173.380 174.900 -1.318 0.000 1.369 74 G CA -0.176 44.342 45.100 -0.969 0.000 0.821 74 G HN 0.963 nan 8.290 nan 0.000 0.536 75 G N -1.185 106.819 108.800 -1.326 0.000 2.631 75 G HA2 0.424 4.384 3.960 -0.000 0.000 0.271 75 G HA3 0.424 4.384 3.960 -0.000 0.000 0.271 75 G C 1.347 176.087 174.900 -0.268 0.000 1.302 75 G CA -0.114 44.562 45.100 -0.707 0.000 1.002 75 G HN 0.681 nan 8.290 nan 0.000 0.519 76 I N -0.706 119.839 120.570 -0.041 0.000 2.163 76 I HA -0.151 4.019 4.170 -0.000 0.000 0.243 76 I C 2.028 178.098 176.117 -0.079 0.000 1.085 76 I CA 1.148 62.449 61.300 0.001 0.000 1.347 76 I CB -0.034 38.079 38.000 0.189 0.000 1.044 76 I HN 0.237 nan 8.210 nan 0.000 0.408 77 Q N 0.917 120.674 119.800 -0.073 0.000 2.217 77 Q HA 0.188 4.528 4.340 -0.000 0.000 0.226 77 Q C 0.266 176.284 176.000 0.029 0.000 0.875 77 Q CA -0.052 55.681 55.803 -0.117 0.000 0.974 77 Q CB 0.232 28.836 28.738 -0.222 0.000 1.079 77 Q HN 0.232 nan 8.270 nan 0.000 0.463 78 S N 0.916 116.630 115.700 0.023 0.000 2.546 78 S HA 0.049 4.519 4.470 -0.000 0.000 0.290 78 S C 1.175 175.826 174.600 0.085 0.000 1.290 78 S CA -0.158 58.087 58.200 0.075 0.000 1.069 78 S CB 0.421 63.590 63.200 -0.052 0.000 0.846 78 S HN 0.303 nan 8.310 nan 0.000 0.495 79 N N 3.266 122.049 118.700 0.139 0.000 2.290 79 N HA -0.089 4.651 4.740 -0.000 0.000 0.179 79 N C 1.738 177.282 175.510 0.056 0.000 1.016 79 N CA 0.929 54.037 53.050 0.097 0.000 0.871 79 N CB -0.451 38.094 38.487 0.096 0.000 0.987 79 N HN 0.804 nan 8.380 nan 0.000 0.431 80 Q N 1.544 121.369 119.800 0.041 0.000 2.014 80 Q HA -0.168 4.172 4.340 -0.000 0.000 0.207 80 Q C 1.914 177.929 176.000 0.025 0.000 0.993 80 Q CA 3.118 58.935 55.803 0.024 0.000 0.850 80 Q CB -0.868 27.881 28.738 0.018 0.000 0.916 80 Q HN 0.445 nan 8.270 nan 0.000 0.417 81 T N -1.252 113.309 114.554 0.012 0.000 2.759 81 T HA -0.215 4.135 4.350 -0.000 0.000 0.269 81 T C 1.865 176.580 174.700 0.024 0.000 1.042 81 T CA 1.343 63.452 62.100 0.014 0.000 1.140 81 T CB -0.471 68.387 68.868 -0.015 0.000 0.864 81 T HN 0.324 nan 8.240 nan 0.000 0.455 82 R N 1.369 121.886 120.500 0.029 0.000 2.075 82 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 82 R C 2.476 178.797 176.300 0.034 0.000 1.126 82 R CA 1.635 57.757 56.100 0.038 0.000 0.963 82 R CB -0.420 29.916 30.300 0.060 0.000 0.858 82 R HN 0.607 nan 8.270 nan 0.000 0.435 83 Q N -0.138 119.684 119.800 0.035 0.000 2.079 83 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 83 Q C 2.198 178.206 176.000 0.013 0.000 0.974 83 Q CA 1.592 57.407 55.803 0.021 0.000 0.840 83 Q CB 0.017 28.770 28.738 0.024 0.000 0.898 83 Q HN 0.148 nan 8.270 nan 0.000 0.430 84 V N 1.080 121.009 119.914 0.025 0.000 2.343 84 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 84 V C 2.281 178.390 176.094 0.025 0.000 1.051 84 V CA 1.842 64.160 62.300 0.032 0.000 1.036 84 V CB -1.018 30.841 31.823 0.059 0.000 0.654 84 V HN 0.413 nan 8.190 nan 0.000 0.451 85 A N -0.061 122.774 122.820 0.025 0.000 1.908 85 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 85 A C 2.413 180.004 177.584 0.011 0.000 1.181 85 A CA 2.236 54.285 52.037 0.020 0.000 0.627 85 A CB -0.743 18.268 19.000 0.020 0.000 0.818 85 A HN 0.574 nan 8.150 nan 0.000 0.445 86 A N -0.674 122.147 122.820 0.002 0.000 1.873 86 A HA 0.054 4.374 4.320 -0.000 0.000 0.215 86 A C 2.229 179.815 177.584 0.003 0.000 1.186 86 A CA 1.622 53.654 52.037 -0.010 0.000 0.616 86 A CB -1.012 17.966 19.000 -0.038 0.000 0.823 86 A HN 0.377 nan 8.150 nan 0.000 0.442 87 V N 0.185 120.092 119.914 -0.012 0.000 2.282 87 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 87 V C 3.073 179.172 176.094 0.009 0.000 1.057 87 V CA 2.111 64.404 62.300 -0.011 0.000 1.032 87 V CB -1.421 30.377 31.823 -0.041 0.000 0.645 87 V HN 0.640 nan 8.190 nan 0.000 0.447 88 A N 0.185 123.003 122.820 -0.002 0.000 1.859 88 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 88 A C 2.473 180.056 177.584 -0.003 0.000 1.209 88 A CA 2.927 54.959 52.037 -0.008 0.000 0.639 88 A CB -1.212 17.792 19.000 0.006 0.000 0.835 88 A HN 0.656 nan 8.150 nan 0.000 0.450 89 A N -1.325 121.504 122.820 0.015 0.000 1.917 89 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 89 A C 2.047 179.646 177.584 0.024 0.000 1.182 89 A CA 2.434 54.480 52.037 0.015 0.000 0.633 89 A CB -0.995 18.016 19.000 0.020 0.000 0.819 89 A HN 0.841 nan 8.150 nan 0.000 0.448 90 H N -0.316 118.728 119.070 -0.043 0.000 2.387 90 H HA 0.023 4.579 4.556 -0.000 0.000 0.299 90 H C 1.574 176.877 175.328 -0.041 0.000 1.090 90 H CA 1.895 57.921 56.048 -0.037 0.000 1.332 90 H CB -0.205 29.532 29.762 -0.041 0.000 1.386 90 H HN 0.388 nan 8.280 nan 0.000 0.516 91 L N -1.142 120.026 121.223 -0.093 0.000 2.418 91 L HA 0.143 4.483 4.340 -0.000 0.000 0.218 91 L C 1.598 178.391 176.870 -0.127 0.000 1.125 91 L CA 0.588 55.327 54.840 -0.169 0.000 0.835 91 L CB 0.079 42.025 42.059 -0.189 0.000 0.953 91 L HN 0.635 nan 8.230 nan 0.000 0.454 92 G N 0.054 108.800 108.800 -0.089 0.000 2.137 92 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.237 92 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.237 92 G C 0.123 174.996 174.900 -0.046 0.000 1.002 92 G CA -0.048 45.014 45.100 -0.063 0.000 0.702 92 G HN 0.190 nan 8.290 nan 0.000 0.515 93 M N -0.411 119.163 119.600 -0.044 0.000 2.573 93 M HA 0.466 4.946 4.480 -0.000 0.000 0.309 93 M C 0.872 177.164 176.300 -0.013 0.000 1.202 93 M CA -0.595 54.687 55.300 -0.030 0.000 0.975 93 M CB 1.260 33.837 32.600 -0.039 0.000 1.600 93 M HN 0.063 nan 8.290 nan 0.000 0.479 94 K N 0.143 120.541 120.400 -0.004 0.000 2.107 94 K HA 0.432 4.752 4.320 -0.000 0.000 0.251 94 K C -1.009 175.600 176.600 0.014 0.000 1.012 94 K CA -0.439 55.850 56.287 0.004 0.000 0.920 94 K CB 1.216 33.718 32.500 0.004 0.000 1.033 94 K HN 0.636 nan 8.250 nan 0.000 0.478 95 C N 1.678 120.989 119.300 0.018 0.000 2.642 95 C HA 0.459 4.919 4.460 -0.000 0.000 0.344 95 C C -1.391 173.620 174.990 0.034 0.000 1.110 95 C CA -0.526 58.510 59.018 0.031 0.000 1.298 95 C CB 0.546 28.304 27.740 0.031 0.000 1.827 95 C HN 0.487 nan 8.230 nan 0.000 0.467 96 V N 7.213 127.154 119.914 0.046 0.000 2.487 96 V HA 0.588 4.708 4.120 -0.000 0.000 0.298 96 V C -0.411 175.736 176.094 0.088 0.000 1.028 96 V CA -0.332 61.998 62.300 0.049 0.000 0.860 96 V CB 1.610 33.450 31.823 0.028 0.000 0.991 96 V HN 0.779 nan 8.190 nan 0.000 0.427 97 L N 4.972 126.243 121.223 0.081 0.000 2.386 97 L HA 0.659 4.999 4.340 -0.000 0.000 0.271 97 L C -0.734 176.189 176.870 0.088 0.000 0.993 97 L CA -0.927 53.970 54.840 0.095 0.000 0.819 97 L CB 2.395 44.485 42.059 0.052 0.000 1.294 97 L HN 0.341 nan 8.230 nan 0.000 0.414 98 V N 2.867 122.852 119.914 0.117 0.000 2.277 98 V HA 0.246 4.366 4.120 -0.000 0.000 0.269 98 V C -0.262 175.825 176.094 -0.012 0.000 1.036 98 V CA -0.717 61.642 62.300 0.097 0.000 0.821 98 V CB 0.893 32.842 31.823 0.210 0.000 1.052 98 V HN 0.646 nan 8.190 nan 0.000 0.462 99 Q N 3.958 123.734 119.800 -0.041 0.000 2.349 99 Q HA 0.440 4.780 4.340 -0.000 0.000 0.254 99 Q C -0.119 175.807 176.000 -0.123 0.000 0.980 99 Q CA -0.031 55.695 55.803 -0.129 0.000 0.924 99 Q CB 1.771 30.464 28.738 -0.074 0.000 1.209 99 Q HN 0.695 nan 8.270 nan 0.000 0.445 100 E N 1.448 121.482 120.200 -0.277 0.000 2.250 100 E HA 0.203 4.553 4.350 -0.000 0.000 0.265 100 E C -0.380 176.168 176.600 -0.088 0.000 1.033 100 E CA -0.798 55.535 56.400 -0.111 0.000 0.888 100 E CB 0.848 30.617 29.700 0.115 0.000 1.151 100 E HN 0.268 nan 8.360 nan 0.000 0.412 101 N N 1.305 120.093 118.700 0.148 0.000 2.807 101 N HA 0.045 4.785 4.740 -0.000 0.000 0.259 101 N C -0.667 175.087 175.510 0.406 0.000 1.149 101 N CA -0.085 53.086 53.050 0.202 0.000 1.042 101 N CB 0.150 38.727 38.487 0.149 0.000 1.367 101 N HN 0.423 nan 8.380 nan 0.000 0.516 102 W N 2.216 123.611 121.300 0.159 0.000 3.290 102 W HA 0.301 4.961 4.660 -0.000 0.000 0.287 102 W C -0.348 176.314 176.519 0.238 0.000 1.288 102 W CA -0.257 57.204 57.345 0.193 0.000 1.725 102 W CB -0.314 29.298 29.460 0.253 0.000 1.103 102 W HN 0.069 nan 8.180 nan 0.000 0.670 103 V N 1.659 121.791 119.914 0.363 0.000 2.709 103 V HA 0.248 4.368 4.120 -0.000 0.000 0.308 103 V C 0.192 176.349 176.094 0.106 0.000 1.062 103 V CA -1.050 61.378 62.300 0.213 0.000 0.901 103 V CB 1.958 33.861 31.823 0.135 0.000 1.003 103 V HN -0.134 nan 8.190 nan 0.000 0.425 104 N N 3.194 121.950 118.700 0.093 0.000 3.259 104 N HA 0.152 4.892 4.740 -0.000 0.000 0.308 104 N C -1.073 174.468 175.510 0.052 0.000 1.334 104 N CA 0.164 53.245 53.050 0.052 0.000 1.202 104 N CB -0.005 38.512 38.487 0.050 0.000 1.485 104 N HN 0.689 nan 8.380 nan 0.000 0.549 105 Y N 0.221 120.400 120.300 -0.202 0.000 2.409 105 Y HA 0.328 4.878 4.550 -0.000 0.000 0.343 105 Y C -0.404 175.272 175.900 -0.373 0.000 0.973 105 Y CA -1.234 56.682 58.100 -0.307 0.000 1.064 105 Y CB 1.659 39.827 38.460 -0.486 0.000 1.207 105 Y HN -0.046 nan 8.280 nan 0.000 0.452 106 S N 4.594 119.871 115.700 -0.705 0.000 2.594 106 S HA 0.410 4.880 4.470 -0.000 0.000 0.322 106 S C -1.691 172.523 174.600 -0.643 0.000 1.085 106 S CA -0.481 57.408 58.200 -0.517 0.000 1.116 106 S CB 0.041 63.038 63.200 -0.339 0.000 0.979 106 S HN 0.771 nan 8.310 nan 0.000 0.465 107 D N 3.145 123.283 120.400 -0.436 0.000 2.780 107 D HA 0.636 5.276 4.640 -0.000 0.000 0.242 107 D C 0.825 177.090 176.300 -0.058 0.000 1.135 107 D CA -0.399 53.456 54.000 -0.243 0.000 0.859 107 D CB 1.716 42.496 40.800 -0.033 0.000 1.530 107 D HN 0.448 nan 8.370 nan 0.000 0.493 108 A N 2.399 125.189 122.820 -0.050 0.000 2.076 108 A HA -0.046 4.274 4.320 -0.000 0.000 0.220 108 A C 1.487 179.092 177.584 0.036 0.000 1.160 108 A CA 1.858 53.888 52.037 -0.013 0.000 0.653 108 A CB -0.425 18.561 19.000 -0.022 0.000 0.801 108 A HN 0.918 nan 8.150 nan 0.000 0.455 109 V N -5.602 114.356 119.914 0.074 0.000 3.166 109 V HA 0.286 4.406 4.120 -0.000 0.000 0.332 109 V C 1.297 177.449 176.094 0.098 0.000 1.434 109 V CA -0.088 62.256 62.300 0.074 0.000 1.121 109 V CB -1.337 30.523 31.823 0.062 0.000 1.062 109 V HN 0.324 nan 8.190 nan 0.000 0.489 110 Y N 3.614 123.913 120.300 -0.002 0.000 2.256 110 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 110 Y C 1.978 177.884 175.900 0.009 0.000 1.155 110 Y CA 2.372 60.472 58.100 0.000 0.000 1.203 110 Y CB 0.263 38.722 38.460 0.000 0.000 0.980 110 Y HN 0.654 nan 8.280 nan 0.000 0.530 111 D N -1.549 118.907 120.400 0.093 0.000 2.427 111 D HA 0.082 4.722 4.640 -0.000 0.000 0.224 111 D C 0.910 177.214 176.300 0.007 0.000 1.157 111 D CA 0.067 54.086 54.000 0.032 0.000 0.828 111 D CB -0.223 40.622 40.800 0.074 0.000 0.974 111 D HN 0.373 nan 8.370 nan 0.000 0.498 112 R N -0.172 120.327 120.500 -0.001 0.000 2.539 112 R HA 0.211 4.551 4.340 -0.000 0.000 0.342 112 R C 0.250 176.552 176.300 0.004 0.000 0.941 112 R CA -0.020 56.084 56.100 0.007 0.000 1.146 112 R CB 1.683 31.996 30.300 0.021 0.000 1.541 112 R HN 0.149 nan 8.270 nan 0.000 0.525 113 V N -3.552 116.353 119.914 -0.015 0.000 3.164 113 V HA 0.889 5.009 4.120 -0.000 0.000 0.313 113 V C 0.853 176.933 176.094 -0.022 0.000 1.188 113 V CA -0.189 62.109 62.300 -0.003 0.000 1.058 113 V CB 1.003 32.833 31.823 0.011 0.000 1.110 113 V HN 0.287 nan 8.190 nan 0.000 0.453 114 G N 1.093 109.897 108.800 0.005 0.000 2.614 114 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.303 114 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.303 114 G C 0.702 175.618 174.900 0.027 0.000 1.270 114 G CA 1.014 46.120 45.100 0.010 0.000 0.988 114 G HN 1.061 nan 8.290 nan 0.000 0.551 115 N N 0.024 118.732 118.700 0.013 0.000 2.018 115 N HA -0.119 4.621 4.740 -0.000 0.000 0.196 115 N C 2.431 177.950 175.510 0.014 0.000 1.043 115 N CA 1.785 54.855 53.050 0.033 0.000 0.856 115 N CB -0.369 38.133 38.487 0.026 0.000 1.042 115 N HN 0.569 nan 8.380 nan 0.000 0.423 116 I N 1.477 122.033 120.570 -0.023 0.000 2.264 116 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 116 I C 2.661 178.777 176.117 -0.001 0.000 1.111 116 I CA 1.210 62.498 61.300 -0.020 0.000 1.382 116 I CB -0.092 37.882 38.000 -0.043 0.000 1.060 116 I HN 0.257 nan 8.210 nan 0.000 0.418 117 Q N 0.499 120.300 119.800 0.002 0.000 2.061 117 Q HA -0.273 4.066 4.340 -0.000 0.000 0.204 117 Q C 2.290 178.305 176.000 0.025 0.000 0.984 117 Q CA 2.160 57.972 55.803 0.015 0.000 0.846 117 Q CB -0.147 28.604 28.738 0.022 0.000 0.902 117 Q HN 0.519 nan 8.270 nan 0.000 0.421 118 M N -0.074 119.549 119.600 0.038 0.000 2.117 118 M HA -0.158 4.322 4.480 -0.000 0.000 0.262 118 M C 2.374 178.688 176.300 0.022 0.000 1.065 118 M CA 1.553 56.876 55.300 0.038 0.000 1.114 118 M CB -0.117 32.524 32.600 0.069 0.000 1.361 118 M HN 0.164 nan 8.290 nan 0.000 0.408 119 S N 0.128 115.842 115.700 0.022 0.000 2.383 119 S HA -0.131 4.339 4.470 -0.000 0.000 0.229 119 S C 1.848 176.456 174.600 0.014 0.000 1.030 119 S CA 1.222 59.432 58.200 0.017 0.000 1.002 119 S CB -0.322 62.887 63.200 0.014 0.000 0.829 119 S HN 0.440 nan 8.310 nan 0.000 0.467 120 R N 0.356 120.864 120.500 0.013 0.000 2.075 120 R HA 0.173 4.513 4.340 -0.000 0.000 0.226 120 R C 2.192 178.499 176.300 0.011 0.000 1.114 120 R CA 0.972 57.079 56.100 0.012 0.000 0.972 120 R CB -0.371 29.936 30.300 0.012 0.000 0.869 120 R HN 0.384 nan 8.270 nan 0.000 0.437 121 I N 1.110 121.687 120.570 0.011 0.000 2.286 121 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 121 I C 1.877 177.997 176.117 0.005 0.000 1.115 121 I CA 1.203 62.508 61.300 0.008 0.000 1.392 121 I CB -0.163 37.843 38.000 0.009 0.000 1.065 121 I HN 0.131 nan 8.210 nan 0.000 0.418 122 L N 0.706 121.932 121.223 0.004 0.000 2.633 122 L HA -0.014 4.326 4.340 -0.000 0.000 0.235 122 L C 1.571 178.445 176.870 0.006 0.000 1.163 122 L CA 0.772 55.614 54.840 0.003 0.000 0.859 122 L CB -0.658 41.402 42.059 0.002 0.000 0.973 122 L HN 0.550 nan 8.230 nan 0.000 0.451 123 G N -0.523 108.281 108.800 0.007 0.000 2.143 123 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.249 123 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.249 123 G C 0.365 175.271 174.900 0.010 0.000 0.981 123 G CA -0.005 45.099 45.100 0.008 0.000 0.665 123 G HN 0.524 nan 8.290 nan 0.000 0.528 124 A N -0.055 122.773 122.820 0.013 0.000 2.386 124 A HA 0.517 4.837 4.320 -0.000 0.000 0.248 124 A C 0.466 178.061 177.584 0.018 0.000 1.082 124 A CA 0.407 52.454 52.037 0.017 0.000 0.789 124 A CB 0.453 19.465 19.000 0.022 0.000 1.025 124 A HN 0.428 nan 8.150 nan 0.000 0.490 125 D N 2.184 122.596 120.400 0.021 0.000 2.374 125 D HA 0.258 4.898 4.640 -0.000 0.000 0.240 125 D C -0.814 175.501 176.300 0.025 0.000 1.229 125 D CA 0.078 54.090 54.000 0.020 0.000 0.895 125 D CB 0.497 41.309 40.800 0.019 0.000 1.046 125 D HN 0.078 nan 8.370 nan 0.000 0.498 126 V N 6.321 126.248 119.914 0.021 0.000 2.334 126 V HA 0.271 4.390 4.120 -0.000 0.000 0.267 126 V C 0.718 176.825 176.094 0.023 0.000 1.040 126 V CA -0.537 61.775 62.300 0.021 0.000 0.866 126 V CB 0.494 32.325 31.823 0.014 0.000 1.019 126 V HN 0.330 nan 8.190 nan 0.000 0.468 127 R N 5.297 125.815 120.500 0.030 0.000 2.265 127 R HA 0.654 4.994 4.340 -0.000 0.000 0.319 127 R C -0.994 175.325 176.300 0.032 0.000 1.006 127 R CA -0.526 55.594 56.100 0.034 0.000 0.880 127 R CB 1.396 31.723 30.300 0.045 0.000 1.077 127 R HN 0.561 nan 8.270 nan 0.000 0.454 128 L N 4.011 125.252 121.223 0.031 0.000 2.307 128 L HA 0.593 4.933 4.340 -0.000 0.000 0.284 128 L C 0.034 176.930 176.870 0.043 0.000 1.023 128 L CA -0.847 54.011 54.840 0.031 0.000 0.810 128 L CB 1.625 43.702 42.059 0.030 0.000 1.231 128 L HN 0.436 nan 8.230 nan 0.000 0.423 141 W N 3.932 125.265 121.300 0.055 0.000 2.277 141 W HA -0.244 4.416 4.660 -0.000 0.000 0.330 141 W C 1.778 178.315 176.519 0.030 0.000 1.263 141 W CA 2.091 59.465 57.345 0.047 0.000 1.211 141 W CB -0.118 29.372 29.460 0.050 0.000 1.167 141 W HN 0.255 nan 8.180 nan 0.000 0.459 142 E N 0.586 120.830 120.200 0.074 0.000 2.130 142 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 142 E C 1.495 178.047 176.600 -0.079 0.000 0.998 142 E CA 1.801 58.142 56.400 -0.098 0.000 0.806 142 E CB -1.116 28.584 29.700 -0.000 0.000 0.738 142 E HN 0.509 nan 8.360 nan 0.000 0.459 143 D N 0.998 121.402 120.400 0.006 0.000 2.106 143 D HA -0.173 4.467 4.640 -0.000 0.000 0.191 143 D C 1.888 178.173 176.300 -0.025 0.000 0.997 143 D CA 1.887 55.892 54.000 0.008 0.000 0.834 143 D CB -0.055 40.776 40.800 0.051 0.000 0.956 143 D HN 0.222 nan 8.370 nan 0.000 0.448 144 A N 0.901 123.704 122.820 -0.029 0.000 1.897 144 A HA -0.071 4.248 4.320 -0.000 0.000 0.215 144 A C 2.470 179.976 177.584 -0.131 0.000 1.181 144 A CA 0.573 52.579 52.037 -0.052 0.000 0.620 144 A CB -0.693 18.302 19.000 -0.007 0.000 0.821 144 A HN 0.138 nan 8.150 nan 0.000 0.443 145 L N -0.624 120.447 121.223 -0.254 0.000 1.971 145 L HA -0.267 4.073 4.340 -0.000 0.000 0.215 145 L C 2.730 179.501 176.870 -0.165 0.000 1.072 145 L CA 2.037 56.702 54.840 -0.292 0.000 0.758 145 L CB -0.645 41.153 42.059 -0.435 0.000 0.889 145 L HN 0.465 nan 8.230 nan 0.000 0.433 146 E N 0.133 120.255 120.200 -0.130 0.000 2.085 146 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 146 E C 2.265 178.829 176.600 -0.060 0.000 0.994 146 E CA 1.769 58.121 56.400 -0.080 0.000 0.801 146 E CB -0.360 29.305 29.700 -0.058 0.000 0.743 146 E HN 0.296 nan 8.360 nan 0.000 0.453 147 S N -0.971 114.697 115.700 -0.054 0.000 2.372 147 S HA -0.200 4.270 4.470 -0.000 0.000 0.227 147 S C 2.014 176.593 174.600 -0.036 0.000 1.044 147 S CA 1.789 59.968 58.200 -0.035 0.000 1.050 147 S CB -0.569 62.615 63.200 -0.027 0.000 0.901 147 S HN 0.201 nan 8.310 nan 0.000 0.447 148 V N 2.390 122.274 119.914 -0.051 0.000 2.261 148 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 148 V C 2.787 178.860 176.094 -0.036 0.000 1.047 148 V CA 2.212 64.487 62.300 -0.043 0.000 1.015 148 V CB -0.810 30.979 31.823 -0.057 0.000 0.642 148 V HN 0.467 nan 8.190 nan 0.000 0.446 149 R N 0.420 120.893 120.500 -0.045 0.000 2.082 149 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 149 R C 2.450 178.735 176.300 -0.025 0.000 1.136 149 R CA 1.650 57.729 56.100 -0.035 0.000 0.935 149 R CB -0.938 29.337 30.300 -0.041 0.000 0.842 149 R HN 0.509 nan 8.270 nan 0.000 0.430 150 A N 1.169 123.973 122.820 -0.026 0.000 2.084 150 A HA -0.151 4.168 4.320 -0.000 0.000 0.221 150 A C 2.154 179.729 177.584 -0.014 0.000 1.161 150 A CA 1.823 53.849 52.037 -0.019 0.000 0.653 150 A CB -0.464 18.525 19.000 -0.018 0.000 0.802 150 A HN 0.468 nan 8.150 nan 0.000 0.457 151 A N -2.132 120.679 122.820 -0.016 0.000 2.218 151 A HA 0.434 4.754 4.320 -0.000 0.000 0.209 151 A C 1.697 179.275 177.584 -0.010 0.000 1.168 151 A CA 1.111 53.141 52.037 -0.012 0.000 0.804 151 A CB -0.690 18.302 19.000 -0.012 0.000 0.834 151 A HN 1.911 nan 8.150 nan 0.000 0.482 152 G N -1.934 106.859 108.800 -0.011 0.000 2.132 152 G HA2 0.111 4.071 3.960 -0.000 0.000 0.228 152 G HA3 0.111 4.071 3.960 -0.000 0.000 0.228 152 G C 0.429 175.325 174.900 -0.007 0.000 1.000 152 G CA 0.166 45.261 45.100 -0.008 0.000 0.693 152 G HN 1.471 nan 8.290 nan 0.000 0.515 153 G N -0.773 108.022 108.800 -0.009 0.000 2.519 153 G HA2 0.637 4.597 3.960 -0.000 0.000 0.307 153 G HA3 0.637 4.597 3.960 -0.000 0.000 0.307 153 G C -0.629 174.267 174.900 -0.006 0.000 1.266 153 G CA -0.522 44.574 45.100 -0.006 0.000 0.970 153 G HN 0.395 nan 8.290 nan 0.000 0.481 154 K N 2.452 122.855 120.400 0.004 0.000 2.264 154 K HA 0.384 4.704 4.320 -0.000 0.000 0.277 154 K C -2.346 174.269 176.600 0.025 0.000 1.067 154 K CA -1.792 54.502 56.287 0.012 0.000 0.900 154 K CB 1.529 34.043 32.500 0.023 0.000 1.124 154 K HN 0.254 nan 8.250 nan 0.000 0.469 155 P HA 0.044 nan 4.420 nan 0.000 0.290 155 P C -1.569 175.764 177.300 0.056 0.000 1.276 155 P CA -0.448 62.661 63.100 0.014 0.000 0.808 155 P CB 0.655 32.320 31.700 -0.059 0.000 0.966 156 Y N 3.159 123.453 120.300 -0.010 0.000 2.353 156 Y HA 0.490 5.040 4.550 -0.000 0.000 0.340 156 Y C -0.107 175.824 175.900 0.051 0.000 0.972 156 Y CA -0.715 57.401 58.100 0.027 0.000 1.157 156 Y CB 0.729 39.211 38.460 0.037 0.000 1.157 156 Y HN 0.493 nan 8.280 nan 0.000 0.495 157 A N 8.100 130.706 122.820 -0.358 0.000 2.396 157 A HA 0.449 4.769 4.320 -0.000 0.000 0.279 157 A C -0.585 177.029 177.584 0.050 0.000 1.165 157 A CA -0.241 51.717 52.037 -0.132 0.000 0.824 157 A CB -0.579 18.343 19.000 -0.131 0.000 1.100 157 A HN 0.784 nan 8.150 nan 0.000 0.516 158 I N 6.012 126.798 120.570 0.360 0.000 2.382 158 I HA 0.287 4.457 4.170 -0.000 0.000 0.285 158 I C -1.967 174.332 176.117 0.303 0.000 1.007 158 I CA -2.149 59.331 61.300 0.300 0.000 1.142 158 I CB 2.003 40.150 38.000 0.244 0.000 1.289 158 I HN 0.530 nan 8.210 nan 0.000 0.453 159 P HA 0.099 nan 4.420 nan 0.000 0.275 159 P C -0.290 176.922 177.300 -0.146 0.000 1.270 159 P CA -0.364 62.661 63.100 -0.125 0.000 0.791 159 P CB 0.680 32.369 31.700 -0.019 0.000 1.089 160 A N -0.432 122.271 122.820 -0.196 0.000 2.498 160 A HA 0.390 4.710 4.320 -0.000 0.000 0.239 160 A C 1.540 179.118 177.584 -0.009 0.000 1.068 160 A CA 0.623 52.633 52.037 -0.044 0.000 0.766 160 A CB -1.676 17.381 19.000 0.095 0.000 1.003 160 A HN 0.866 nan 8.150 nan 0.000 0.497 161 G N 0.605 109.413 108.800 0.014 0.000 2.200 161 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.267 161 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.267 161 G C 0.996 175.889 174.900 -0.011 0.000 0.993 161 G CA 0.764 45.859 45.100 -0.009 0.000 0.701 161 G HN 2.002 nan 8.290 nan 0.000 0.524 162 C N -1.749 117.552 119.300 0.002 0.000 4.498 162 C HA -0.288 4.172 4.460 -0.000 0.000 0.286 162 C C 2.792 177.792 174.990 0.016 0.000 1.663 162 C CA 1.520 60.541 59.018 0.006 0.000 1.923 162 C CB -2.364 25.379 27.740 0.005 0.000 1.883 162 C HN 0.827 nan 8.230 nan 0.000 0.696 163 S N -0.063 115.641 115.700 0.005 0.000 2.349 163 S HA -0.148 4.322 4.470 -0.000 0.000 0.216 163 S C 0.833 175.455 174.600 0.036 0.000 1.033 163 S CA 1.542 59.744 58.200 0.004 0.000 1.021 163 S CB -0.180 63.001 63.200 -0.032 0.000 0.968 163 S HN 0.737 nan 8.310 nan 0.000 0.426 164 D N 1.848 122.267 120.400 0.032 0.000 2.545 164 D HA 0.109 4.749 4.640 -0.000 0.000 0.227 164 D C -0.401 175.971 176.300 0.119 0.000 1.150 164 D CA 0.338 54.364 54.000 0.043 0.000 1.046 164 D CB -0.581 40.222 40.800 0.004 0.000 1.098 164 D HN 0.342 nan 8.370 nan 0.000 0.502 165 H N 1.664 120.738 119.070 0.006 0.000 3.064 165 H HA 0.224 4.780 4.556 -0.000 0.000 0.352 165 H C -2.252 173.085 175.328 0.015 0.000 1.260 165 H CA -1.192 54.871 56.048 0.024 0.000 1.160 165 H CB 1.910 31.701 29.762 0.049 0.000 1.879 165 H HN -0.051 nan 8.280 nan 0.000 0.544 166 P HA -0.042 nan 4.420 nan 0.000 0.216 166 P C 1.267 178.658 177.300 0.152 0.000 1.150 166 P CA 1.300 64.416 63.100 0.028 0.000 0.837 166 P CB 0.347 31.993 31.700 -0.090 0.000 0.786 167 L N -2.694 118.801 121.223 0.454 0.000 2.616 167 L HA 0.259 4.599 4.340 -0.000 0.000 0.229 167 L C 2.312 179.220 176.870 0.063 0.000 1.110 167 L CA 0.400 55.340 54.840 0.167 0.000 0.884 167 L CB -0.913 41.294 42.059 0.246 0.000 1.115 167 L HN -0.017 nan 8.230 nan 0.000 0.481 168 G N 0.592 109.467 108.800 0.125 0.000 2.479 168 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 168 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 168 G C 1.443 176.354 174.900 0.017 0.000 1.115 168 G CA 0.853 45.978 45.100 0.041 0.000 0.757 168 G HN 0.488 nan 8.290 nan 0.000 0.560 169 G N 0.080 108.864 108.800 -0.028 0.000 2.887 169 G HA2 0.156 4.116 3.960 -0.000 0.000 0.211 169 G HA3 0.156 4.116 3.960 -0.000 0.000 0.211 169 G C 1.637 176.464 174.900 -0.122 0.000 1.152 169 G CA -0.005 45.069 45.100 -0.044 0.000 0.769 169 G HN 0.396 nan 8.290 nan 0.000 0.541 170 L N 1.025 122.079 121.223 -0.281 0.000 2.012 170 L HA -0.034 4.305 4.340 -0.000 0.000 0.210 170 L C 3.136 179.661 176.870 -0.575 0.000 1.073 170 L CA 1.217 55.699 54.840 -0.596 0.000 0.748 170 L CB -0.878 40.541 42.059 -1.065 0.000 0.891 170 L HN 0.283 nan 8.230 nan 0.000 0.431 171 G N 0.358 108.977 108.800 -0.302 0.000 2.574 171 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.220 171 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.220 171 G C 1.231 175.969 174.900 -0.271 0.000 1.173 171 G CA 1.062 46.109 45.100 -0.089 0.000 0.772 171 G HN 0.278 nan 8.290 nan 0.000 0.585 172 F N 0.224 120.140 119.950 -0.056 0.000 2.811 172 F HA 0.189 4.716 4.527 -0.000 0.000 0.301 172 F C 2.439 178.236 175.800 -0.004 0.000 1.151 172 F CA -0.247 57.744 58.000 -0.015 0.000 1.412 172 F CB 0.216 39.143 39.000 -0.121 0.000 1.113 172 F HN -0.030 nan 8.300 nan 0.000 0.579 173 V N -0.336 119.559 119.914 -0.030 0.000 2.323 173 V HA -0.174 3.946 4.120 -0.000 0.000 0.244 173 V C 2.686 178.722 176.094 -0.096 0.000 1.041 173 V CA 1.994 64.245 62.300 -0.081 0.000 1.025 173 V CB -1.302 30.434 31.823 -0.145 0.000 0.656 173 V HN 0.412 nan 8.190 nan 0.000 0.451 174 G N -0.604 108.130 108.800 -0.110 0.000 2.450 174 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.220 174 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.220 174 G C 1.543 176.408 174.900 -0.057 0.000 1.130 174 G CA 1.068 46.133 45.100 -0.058 0.000 0.760 174 G HN 0.529 nan 8.290 nan 0.000 0.557 175 F N 2.314 122.113 119.950 -0.250 0.000 2.146 175 F HA 0.130 4.657 4.527 -0.000 0.000 0.298 175 F C 2.685 178.396 175.800 -0.148 0.000 1.096 175 F CA 1.379 59.253 58.000 -0.210 0.000 1.275 175 F CB -0.281 38.566 39.000 -0.256 0.000 1.008 175 F HN 0.197 nan 8.300 nan 0.000 0.480 176 A N -0.208 122.523 122.820 -0.149 0.000 1.972 176 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 176 A C 2.041 179.353 177.584 -0.454 0.000 1.169 176 A CA 1.781 53.384 52.037 -0.723 0.000 0.635 176 A CB -0.870 17.328 19.000 -1.338 0.000 0.810 176 A HN 0.515 nan 8.150 nan 0.000 0.446 177 E N -0.177 119.858 120.200 -0.275 0.000 2.047 177 E HA -0.164 4.185 4.350 -0.000 0.000 0.191 177 E C 1.999 178.509 176.600 -0.150 0.000 0.987 177 E CA 1.445 57.743 56.400 -0.170 0.000 0.799 177 E CB -0.170 29.467 29.700 -0.105 0.000 0.752 177 E HN 0.703 nan 8.360 nan 0.000 0.449 178 E N -0.506 119.589 120.200 -0.175 0.000 2.058 178 E HA -0.208 4.141 4.350 -0.000 0.000 0.194 178 E C 2.056 178.547 176.600 -0.182 0.000 0.997 178 E CA 1.500 57.801 56.400 -0.166 0.000 0.801 178 E CB 0.022 29.608 29.700 -0.191 0.000 0.746 178 E HN 0.104 nan 8.360 nan 0.000 0.450 179 V N 0.973 120.721 119.914 -0.277 0.000 2.282 179 V HA -0.332 3.788 4.120 -0.000 0.000 0.249 179 V C 2.401 178.489 176.094 -0.010 0.000 1.057 179 V CA 2.100 64.313 62.300 -0.145 0.000 1.032 179 V CB -0.535 31.254 31.823 -0.056 0.000 0.645 179 V HN 0.269 nan 8.190 nan 0.000 0.447 180 R N -0.192 120.293 120.500 -0.025 0.000 2.082 180 R HA -0.198 4.142 4.340 -0.000 0.000 0.234 180 R C 2.455 178.724 176.300 -0.052 0.000 1.136 180 R CA 1.715 57.806 56.100 -0.015 0.000 0.935 180 R CB -0.766 29.515 30.300 -0.031 0.000 0.842 180 R HN 0.542 nan 8.270 nan 0.000 0.430 181 A N 0.833 123.615 122.820 -0.064 0.000 1.986 181 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 181 A C 1.976 179.515 177.584 -0.075 0.000 1.171 181 A CA 1.513 53.511 52.037 -0.065 0.000 0.640 181 A CB -0.348 18.617 19.000 -0.059 0.000 0.811 181 A HN 0.420 nan 8.150 nan 0.000 0.451 182 Q N -1.127 118.627 119.800 -0.076 0.000 2.212 182 Q HA -0.064 4.276 4.340 -0.000 0.000 0.199 182 Q C 1.834 177.733 176.000 -0.168 0.000 0.950 182 Q CA 1.025 56.777 55.803 -0.085 0.000 0.863 182 Q CB -0.033 28.680 28.738 -0.042 0.000 0.944 182 Q HN 0.763 nan 8.270 nan 0.000 0.465 183 E N 0.730 120.823 120.200 -0.177 0.000 2.204 183 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 183 E C 1.847 178.242 176.600 -0.342 0.000 0.990 183 E CA 0.804 56.973 56.400 -0.385 0.000 0.821 183 E CB -0.022 29.515 29.700 -0.272 0.000 0.750 183 E HN 0.323 nan 8.360 nan 0.000 0.477 184 A N 1.671 124.374 122.820 -0.195 0.000 1.855 184 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 184 A C 1.943 179.437 177.584 -0.150 0.000 1.191 184 A CA 1.341 53.291 52.037 -0.144 0.000 0.613 184 A CB -0.379 18.566 19.000 -0.092 0.000 0.829 184 A HN 0.145 nan 8.150 nan 0.000 0.442 185 E N -0.101 120.014 120.200 -0.140 0.000 2.118 185 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 185 E C 1.880 178.388 176.600 -0.152 0.000 0.992 185 E CA 1.200 57.532 56.400 -0.114 0.000 0.804 185 E CB -0.332 29.316 29.700 -0.086 0.000 0.741 185 E HN 0.612 nan 8.360 nan 0.000 0.458 186 L N -0.393 120.658 121.223 -0.287 0.000 2.291 186 L HA 0.009 4.349 4.340 -0.000 0.000 0.214 186 L C 1.665 178.334 176.870 -0.335 0.000 1.120 186 L CA 0.681 55.271 54.840 -0.416 0.000 0.799 186 L CB -0.241 41.221 42.059 -0.996 0.000 0.925 186 L HN 0.350 nan 8.230 nan 0.000 0.446 187 G N 0.327 108.947 108.800 -0.301 0.000 2.148 187 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 187 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 187 G C 0.066 174.933 174.900 -0.054 0.000 0.981 187 G CA 0.407 45.432 45.100 -0.126 0.000 0.670 187 G HN 0.376 nan 8.290 nan 0.000 0.528 188 F N -1.815 118.021 119.950 -0.191 0.000 2.686 188 F HA 0.858 5.385 4.527 -0.000 0.000 0.311 188 F C -0.644 174.930 175.800 -0.377 0.000 1.128 188 F CA -2.225 55.630 58.000 -0.241 0.000 0.946 188 F CB 0.958 39.811 39.000 -0.244 0.000 1.336 188 F HN -0.000 nan 8.300 nan 0.000 0.457 189 K N 1.471 121.832 120.400 -0.065 0.000 2.259 189 K HA 0.573 4.893 4.320 -0.000 0.000 0.252 189 K C -1.606 174.887 176.600 -0.177 0.000 0.936 189 K CA -0.718 55.440 56.287 -0.214 0.000 0.810 189 K CB 1.952 34.407 32.500 -0.075 0.000 1.143 189 K HN 0.468 nan 8.250 nan 0.000 0.427 190 F N 1.525 121.503 119.950 0.047 0.000 2.429 190 F HA 0.046 4.572 4.527 -0.000 0.000 0.348 190 F C 1.450 177.217 175.800 -0.055 0.000 1.109 190 F CA -0.090 57.917 58.000 0.011 0.000 1.232 190 F CB 0.516 39.490 39.000 -0.043 0.000 1.157 190 F HN 0.569 nan 8.300 nan 0.000 0.564 191 D N 1.135 121.613 120.400 0.129 0.000 2.289 191 D HA -0.048 4.592 4.640 -0.000 0.000 0.207 191 D C -0.307 175.711 176.300 -0.471 0.000 0.966 191 D CA 1.411 55.327 54.000 -0.140 0.000 0.868 191 D CB 0.185 40.971 40.800 -0.024 0.000 0.943 191 D HN 0.363 nan 8.370 nan 0.000 0.514 192 Y N -1.275 119.030 120.300 0.008 0.000 2.705 192 Y HA 0.451 5.001 4.550 -0.000 0.000 0.332 192 Y C -0.494 175.367 175.900 -0.065 0.000 1.221 192 Y CA -1.157 56.929 58.100 -0.024 0.000 1.059 192 Y CB 1.624 40.118 38.460 0.057 0.000 1.298 192 Y HN -0.444 nan 8.280 nan 0.000 0.459 193 V N 1.691 121.683 119.914 0.129 0.000 2.686 193 V HA 0.548 4.668 4.120 -0.000 0.000 0.306 193 V C -1.182 174.977 176.094 0.108 0.000 1.065 193 V CA -0.866 61.470 62.300 0.060 0.000 0.894 193 V CB 2.128 33.956 31.823 0.007 0.000 1.004 193 V HN 0.536 nan 8.190 nan 0.000 0.424 194 V N 5.264 125.236 119.914 0.096 0.000 2.398 194 V HA 0.665 4.785 4.120 -0.000 0.000 0.286 194 V C -0.360 175.694 176.094 -0.067 0.000 1.026 194 V CA -0.423 61.935 62.300 0.096 0.000 0.868 194 V CB 1.784 33.741 31.823 0.223 0.000 0.982 194 V HN 0.614 nan 8.190 nan 0.000 0.443 195 V N 5.901 125.768 119.914 -0.079 0.000 2.808 195 V HA 0.506 4.626 4.120 -0.000 0.000 0.308 195 V C -0.395 175.624 176.094 -0.126 0.000 1.099 195 V CA -0.616 61.572 62.300 -0.188 0.000 0.920 195 V CB 2.008 33.699 31.823 -0.220 0.000 1.014 195 V HN 1.070 nan 8.190 nan 0.000 0.425 196 C N 5.259 124.471 119.300 -0.147 0.000 2.527 196 C HA 0.787 5.247 4.460 -0.000 0.000 0.396 196 C C 0.510 175.456 174.990 -0.073 0.000 1.289 196 C CA 0.218 59.208 59.018 -0.048 0.000 2.047 196 C CB 0.085 27.833 27.740 0.013 0.000 2.568 196 C HN 0.972 nan 8.230 nan 0.000 0.573 197 S N 3.556 119.253 115.700 -0.004 0.000 2.594 197 S HA 0.629 5.099 4.470 -0.000 0.000 0.296 197 S C 0.172 174.794 174.600 0.037 0.000 1.124 197 S CA -0.580 57.603 58.200 -0.029 0.000 1.011 197 S CB 1.918 65.091 63.200 -0.045 0.000 1.016 197 S HN 0.737 nan 8.310 nan 0.000 0.485 198 V N 2.174 122.098 119.914 0.016 0.000 3.668 198 V HA 0.036 4.156 4.120 -0.000 0.000 0.199 198 V C 2.337 178.409 176.094 -0.037 0.000 1.241 198 V CA 0.812 63.143 62.300 0.051 0.000 1.308 198 V CB -0.381 31.573 31.823 0.217 0.000 1.411 198 V HN 0.888 nan 8.190 nan 0.000 0.535 199 T N -1.833 112.689 114.554 -0.054 0.000 3.067 199 T HA 0.275 4.625 4.350 -0.000 0.000 0.261 199 T C 1.520 176.174 174.700 -0.076 0.000 1.110 199 T CA 1.834 63.891 62.100 -0.072 0.000 1.113 199 T CB 0.677 69.513 68.868 -0.052 0.000 0.917 199 T HN 1.254 nan 8.240 nan 0.000 0.499 200 G N 1.097 109.842 108.800 -0.091 0.000 2.349 200 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.213 200 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.213 200 G C 1.325 176.163 174.900 -0.103 0.000 1.044 200 G CA 0.700 45.747 45.100 -0.089 0.000 0.633 200 G HN 1.223 nan 8.290 nan 0.000 0.506 201 S N 0.375 116.017 115.700 -0.096 0.000 2.547 201 S HA 0.098 4.568 4.470 -0.000 0.000 0.235 201 S C 1.987 176.504 174.600 -0.138 0.000 0.980 201 S CA 2.227 60.381 58.200 -0.077 0.000 0.941 201 S CB -0.342 62.841 63.200 -0.028 0.000 0.763 201 S HN 0.563 nan 8.310 nan 0.000 0.532 202 T N 1.898 116.266 114.554 -0.311 0.000 2.735 202 T HA -0.031 4.319 4.350 -0.000 0.000 0.256 202 T C 1.855 176.251 174.700 -0.506 0.000 1.042 202 T CA 1.427 63.085 62.100 -0.737 0.000 1.147 202 T CB -0.409 67.920 68.868 -0.897 0.000 0.865 202 T HN 0.586 nan 8.240 nan 0.000 0.421 203 Q N 0.328 119.937 119.800 -0.318 0.000 2.224 203 Q HA -0.004 4.336 4.340 -0.000 0.000 0.203 203 Q C 2.333 178.299 176.000 -0.057 0.000 0.970 203 Q CA 1.070 56.777 55.803 -0.161 0.000 0.865 203 Q CB -0.200 28.472 28.738 -0.110 0.000 0.922 203 Q HN 0.512 nan 8.270 nan 0.000 0.445 204 A N 0.342 123.124 122.820 -0.064 0.000 1.877 204 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 204 A C 2.233 179.827 177.584 0.016 0.000 1.186 204 A CA 1.583 53.609 52.037 -0.017 0.000 0.620 204 A CB -1.251 17.732 19.000 -0.028 0.000 0.822 204 A HN 0.571 nan 8.150 nan 0.000 0.443 205 G N -0.858 107.962 108.800 0.035 0.000 2.422 205 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 205 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 205 G C 1.633 176.605 174.900 0.119 0.000 1.146 205 G CA 1.148 46.299 45.100 0.085 0.000 0.769 205 G HN 0.466 nan 8.290 nan 0.000 0.547 206 M N 0.014 119.715 119.600 0.170 0.000 2.175 206 M HA -0.020 4.460 4.480 -0.000 0.000 0.264 206 M C 2.666 179.146 176.300 0.300 0.000 1.063 206 M CA 0.731 56.207 55.300 0.293 0.000 1.119 206 M CB -0.176 32.642 32.600 0.363 0.000 1.377 206 M HN 0.104 nan 8.290 nan 0.000 0.415 207 V N -0.302 119.726 119.914 0.189 0.000 2.295 207 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 207 V C 2.294 178.462 176.094 0.123 0.000 1.049 207 V CA 1.619 64.018 62.300 0.165 0.000 1.024 207 V CB -0.682 31.197 31.823 0.093 0.000 0.648 207 V HN 0.274 nan 8.190 nan 0.000 0.447 208 V N 0.870 120.824 119.914 0.066 0.000 2.358 208 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 208 V C 2.634 178.727 176.094 -0.002 0.000 1.047 208 V CA 2.083 64.399 62.300 0.027 0.000 1.035 208 V CB -1.384 30.437 31.823 -0.003 0.000 0.658 208 V HN 0.607 nan 8.190 nan 0.000 0.452 209 G N -0.635 108.137 108.800 -0.047 0.000 2.421 209 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 209 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 209 G C 1.325 176.066 174.900 -0.264 0.000 1.171 209 G CA 0.774 45.753 45.100 -0.202 0.000 0.775 209 G HN 0.492 nan 8.290 nan 0.000 0.543 210 F N 1.302 121.301 119.950 0.082 0.000 2.789 210 F HA 0.389 4.916 4.527 -0.000 0.000 0.300 210 F C 2.666 178.494 175.800 0.046 0.000 1.132 210 F CA -0.022 58.018 58.000 0.068 0.000 1.404 210 F CB 0.046 39.099 39.000 0.088 0.000 1.114 210 F HN 0.226 nan 8.300 nan 0.000 0.584 211 A N 0.168 123.086 122.820 0.164 0.000 1.968 211 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 211 A C 2.474 180.104 177.584 0.077 0.000 1.169 211 A CA 1.328 53.430 52.037 0.108 0.000 0.638 211 A CB -1.039 18.005 19.000 0.074 0.000 0.812 211 A HN 0.252 nan 8.150 nan 0.000 0.446 212 A N 0.979 123.829 122.820 0.051 0.000 1.948 212 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 212 A C 1.373 178.983 177.584 0.044 0.000 1.177 212 A CA 2.070 54.124 52.037 0.028 0.000 0.636 212 A CB -0.558 18.435 19.000 -0.011 0.000 0.815 212 A HN 0.685 nan 8.150 nan 0.000 0.449 213 D N -3.925 116.523 120.400 0.080 0.000 2.538 213 D HA 0.393 5.033 4.640 -0.000 0.000 0.231 213 D C 0.768 177.120 176.300 0.086 0.000 1.229 213 D CA 0.412 54.460 54.000 0.081 0.000 0.828 213 D CB -0.494 40.360 40.800 0.091 0.000 1.035 213 D HN 0.739 nan 8.370 nan 0.000 0.495 214 G N 1.076 109.927 108.800 0.085 0.000 2.176 214 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.252 214 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.252 214 G C 0.547 175.487 174.900 0.067 0.000 1.024 214 G CA -0.072 45.069 45.100 0.067 0.000 0.755 214 G HN 0.445 nan 8.290 nan 0.000 0.507 215 R N -0.769 119.800 120.500 0.114 0.000 2.690 215 R HA 0.524 4.864 4.340 -0.000 0.000 0.419 215 R C 2.079 178.436 176.300 0.094 0.000 1.090 215 R CA 0.367 56.504 56.100 0.062 0.000 1.064 215 R CB 0.333 30.647 30.300 0.023 0.000 1.391 215 R HN 0.359 nan 8.270 nan 0.000 0.586 216 A N 1.837 124.736 122.820 0.131 0.000 1.902 216 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 216 A C 1.588 179.228 177.584 0.093 0.000 1.181 216 A CA 1.776 53.900 52.037 0.146 0.000 0.623 216 A CB -0.179 18.892 19.000 0.118 0.000 0.818 216 A HN 0.394 nan 8.150 nan 0.000 0.443 217 D N -1.060 119.379 120.400 0.066 0.000 2.378 217 D HA -0.073 4.567 4.640 -0.000 0.000 0.227 217 D C 1.153 177.499 176.300 0.077 0.000 1.012 217 D CA 0.258 54.298 54.000 0.067 0.000 0.905 217 D CB -0.269 40.568 40.800 0.060 0.000 0.895 217 D HN 0.285 nan 8.370 nan 0.000 0.532 218 R N 0.102 120.615 120.500 0.021 0.000 2.362 218 R HA 0.196 4.535 4.340 -0.000 0.000 0.227 218 R C 0.189 176.531 176.300 0.070 0.000 0.905 218 R CA -0.182 55.918 56.100 0.001 0.000 1.067 218 R CB 0.126 30.271 30.300 -0.257 0.000 1.078 218 R HN 0.098 nan 8.270 nan 0.000 0.516 219 V N 3.440 123.380 119.914 0.042 0.000 2.338 219 V HA 0.215 4.335 4.120 -0.000 0.000 0.255 219 V C 0.469 176.624 176.094 0.102 0.000 1.082 219 V CA -0.232 62.101 62.300 0.054 0.000 0.951 219 V CB 0.298 32.179 31.823 0.098 0.000 1.102 219 V HN 0.055 nan 8.190 nan 0.000 0.489 220 I N 4.972 125.624 120.570 0.138 0.000 2.269 220 I HA 0.366 4.536 4.170 -0.000 0.000 0.293 220 I C 1.220 177.386 176.117 0.080 0.000 1.106 220 I CA 0.151 61.530 61.300 0.131 0.000 1.248 220 I CB 0.759 38.870 38.000 0.184 0.000 1.444 220 I HN 0.602 nan 8.210 nan 0.000 0.497 221 G N 5.311 114.143 108.800 0.052 0.000 2.467 221 G HA2 0.500 4.460 3.960 -0.000 0.000 0.257 221 G HA3 0.500 4.460 3.960 -0.000 0.000 0.257 221 G C -0.508 174.420 174.900 0.048 0.000 1.227 221 G CA -0.235 44.879 45.100 0.023 0.000 0.835 221 G HN 0.334 nan 8.290 nan 0.000 0.556 222 V N 1.935 121.877 119.914 0.047 0.000 2.487 222 V HA 0.203 4.323 4.120 -0.000 0.000 0.298 222 V C -0.378 175.772 176.094 0.094 0.000 1.028 222 V CA -0.855 61.502 62.300 0.096 0.000 0.860 222 V CB 1.723 33.596 31.823 0.083 0.000 0.991 222 V HN 0.886 nan 8.190 nan 0.000 0.427 223 D N 3.717 124.180 120.400 0.105 0.000 2.389 223 D HA 0.498 5.138 4.640 -0.000 0.000 0.247 223 D C 0.575 176.951 176.300 0.128 0.000 1.128 223 D CA 0.456 54.511 54.000 0.092 0.000 0.884 223 D CB 1.803 42.640 40.800 0.061 0.000 1.194 223 D HN 0.683 nan 8.370 nan 0.000 0.441 224 A N 2.441 125.353 122.820 0.154 0.000 2.508 224 A HA 0.127 4.447 4.320 -0.000 0.000 0.250 224 A C 1.599 179.330 177.584 0.245 0.000 1.208 224 A CA 0.389 52.544 52.037 0.197 0.000 0.960 224 A CB -0.196 18.964 19.000 0.266 0.000 1.099 224 A HN 0.506 nan 8.150 nan 0.000 0.542 225 S N -0.768 115.032 115.700 0.166 0.000 2.425 225 S HA 0.341 4.811 4.470 -0.000 0.000 0.225 225 S C 1.399 176.059 174.600 0.100 0.000 1.024 225 S CA 1.321 59.589 58.200 0.113 0.000 0.951 225 S CB -0.102 63.090 63.200 -0.013 0.000 0.796 225 S HN 2.037 nan 8.310 nan 0.000 0.498 226 A N 0.325 123.189 122.820 0.074 0.000 2.952 226 A HA -0.155 4.165 4.320 -0.000 0.000 0.252 226 A C 0.418 178.009 177.584 0.012 0.000 1.323 226 A CA 1.219 53.283 52.037 0.046 0.000 0.957 226 A CB -2.338 16.701 19.000 0.066 0.000 1.130 226 A HN 0.604 nan 8.150 nan 0.000 0.799 227 K N -1.102 119.295 120.400 -0.005 0.000 3.262 227 K HA 0.241 4.561 4.320 -0.000 0.000 0.166 227 K C -2.030 174.553 176.600 -0.028 0.000 1.091 227 K CA -0.872 55.398 56.287 -0.029 0.000 0.798 227 K CB 1.606 34.072 32.500 -0.057 0.000 0.953 227 K HN 0.265 nan 8.250 nan 0.000 0.588 228 P HA -0.314 nan 4.420 nan 0.000 0.217 228 P C 1.268 178.555 177.300 -0.021 0.000 1.151 228 P CA 1.624 64.716 63.100 -0.014 0.000 0.849 228 P CB 0.377 32.069 31.700 -0.013 0.000 0.787 229 A N 0.657 123.462 122.820 -0.026 0.000 1.859 229 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 229 A C 2.428 179.993 177.584 -0.032 0.000 1.198 229 A CA 2.381 54.402 52.037 -0.027 0.000 0.629 229 A CB -1.572 17.411 19.000 -0.028 0.000 0.830 229 A HN 0.277 nan 8.150 nan 0.000 0.446 230 Q N -1.166 118.609 119.800 -0.043 0.000 2.079 230 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 230 Q C 2.220 178.188 176.000 -0.053 0.000 0.974 230 Q CA 1.767 57.538 55.803 -0.053 0.000 0.840 230 Q CB -0.601 28.093 28.738 -0.073 0.000 0.898 230 Q HN 0.647 nan 8.270 nan 0.000 0.430 231 T N 1.156 115.680 114.554 -0.051 0.000 2.652 231 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 231 T C 1.758 176.437 174.700 -0.034 0.000 1.039 231 T CA 1.514 63.586 62.100 -0.046 0.000 1.153 231 T CB -0.232 68.617 68.868 -0.032 0.000 0.863 231 T HN 0.278 nan 8.240 nan 0.000 0.428 232 R N 0.778 121.263 120.500 -0.024 0.000 2.091 232 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 232 R C 2.462 178.751 176.300 -0.018 0.000 1.136 232 R CA 1.468 57.558 56.100 -0.017 0.000 0.959 232 R CB -0.168 30.125 30.300 -0.011 0.000 0.856 232 R HN 0.300 nan 8.270 nan 0.000 0.437 233 E N 0.676 120.863 120.200 -0.023 0.000 2.152 233 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 233 E C 1.728 178.313 176.600 -0.025 0.000 0.983 233 E CA 1.352 57.739 56.400 -0.022 0.000 0.818 233 E CB 0.050 29.735 29.700 -0.025 0.000 0.758 233 E HN 0.484 nan 8.360 nan 0.000 0.467 234 Q N 0.173 119.953 119.800 -0.034 0.000 2.123 234 Q HA -0.047 4.293 4.340 -0.000 0.000 0.199 234 Q C 2.325 178.306 176.000 -0.032 0.000 0.966 234 Q CA 1.393 57.174 55.803 -0.037 0.000 0.845 234 Q CB -0.085 28.623 28.738 -0.051 0.000 0.907 234 Q HN 0.315 nan 8.270 nan 0.000 0.439 235 I N 0.098 120.650 120.570 -0.031 0.000 2.286 235 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 235 I C 2.055 178.163 176.117 -0.015 0.000 1.115 235 I CA 1.364 62.648 61.300 -0.028 0.000 1.392 235 I CB -0.309 37.675 38.000 -0.026 0.000 1.065 235 I HN 0.250 nan 8.210 nan 0.000 0.418 236 T N 0.223 114.770 114.554 -0.011 0.000 2.701 236 T HA -0.196 4.154 4.350 -0.000 0.000 0.263 236 T C 2.000 176.696 174.700 -0.005 0.000 1.040 236 T CA 1.386 63.484 62.100 -0.004 0.000 1.147 236 T CB -0.282 68.584 68.868 -0.003 0.000 0.865 236 T HN 0.308 nan 8.240 nan 0.000 0.426 237 R N 0.798 121.292 120.500 -0.010 0.000 2.091 237 R HA -0.032 4.308 4.340 -0.000 0.000 0.238 237 R C 2.347 178.641 176.300 -0.009 0.000 1.136 237 R CA 1.441 57.535 56.100 -0.010 0.000 0.959 237 R CB -0.489 29.803 30.300 -0.013 0.000 0.856 237 R HN 0.388 nan 8.270 nan 0.000 0.437 238 I N 0.781 121.343 120.570 -0.013 0.000 2.226 238 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 238 I C 2.580 178.690 176.117 -0.012 0.000 1.100 238 I CA 1.229 62.521 61.300 -0.013 0.000 1.374 238 I CB -0.419 37.570 38.000 -0.018 0.000 1.057 238 I HN 0.319 nan 8.210 nan 0.000 0.413 239 A N 0.834 123.650 122.820 -0.008 0.000 1.972 239 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 239 A C 2.399 179.982 177.584 -0.000 0.000 1.169 239 A CA 1.435 53.471 52.037 -0.001 0.000 0.635 239 A CB -0.483 18.522 19.000 0.009 0.000 0.810 239 A HN 0.325 nan 8.150 nan 0.000 0.446 240 R N -0.608 119.892 120.500 0.000 0.000 2.062 240 R HA -0.082 4.258 4.340 -0.000 0.000 0.229 240 R C 2.486 178.787 176.300 0.001 0.000 1.128 240 R CA 1.502 57.604 56.100 0.003 0.000 0.960 240 R CB -0.305 29.997 30.300 0.004 0.000 0.855 240 R HN 0.695 nan 8.270 nan 0.000 0.432 241 Q N -0.373 119.425 119.800 -0.004 0.000 2.084 241 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 241 Q C 1.872 177.863 176.000 -0.016 0.000 0.978 241 Q CA 1.707 57.506 55.803 -0.006 0.000 0.844 241 Q CB -0.138 28.595 28.738 -0.008 0.000 0.898 241 Q HN 0.251 nan 8.270 nan 0.000 0.426 242 T N 1.006 115.543 114.554 -0.028 0.000 2.857 242 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 242 T C 1.938 176.614 174.700 -0.041 0.000 1.048 242 T CA 1.049 63.114 62.100 -0.057 0.000 1.139 242 T CB -0.175 68.654 68.868 -0.064 0.000 0.874 242 T HN 0.395 nan 8.240 nan 0.000 0.455 243 A N 1.470 124.281 122.820 -0.014 0.000 1.930 243 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 243 A C 2.185 179.778 177.584 0.015 0.000 1.175 243 A CA 1.836 53.874 52.037 0.001 0.000 0.627 243 A CB -0.505 18.501 19.000 0.010 0.000 0.815 243 A HN 0.660 nan 8.150 nan 0.000 0.443 244 E N -0.028 120.182 120.200 0.017 0.000 2.072 244 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 244 E C 1.898 178.533 176.600 0.058 0.000 0.985 244 E CA 1.214 57.634 56.400 0.032 0.000 0.801 244 E CB -0.160 29.555 29.700 0.026 0.000 0.750 244 E HN 0.534 nan 8.360 nan 0.000 0.452 245 K N 0.424 120.854 120.400 0.050 0.000 2.097 245 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 245 K C 2.138 178.876 176.600 0.230 0.000 1.050 245 K CA 1.420 57.780 56.287 0.122 0.000 0.938 245 K CB 0.060 32.552 32.500 -0.013 0.000 0.718 245 K HN 0.259 nan 8.250 nan 0.000 0.442 246 V N -2.334 117.646 119.914 0.111 0.000 3.573 246 V HA 0.238 4.358 4.120 -0.000 0.000 0.270 246 V C 0.859 177.027 176.094 0.123 0.000 1.221 246 V CA 0.605 63.004 62.300 0.164 0.000 1.163 246 V CB -0.622 31.230 31.823 0.048 0.000 0.847 246 V HN 0.396 nan 8.190 nan 0.000 0.468 247 G N 0.591 109.450 108.800 0.098 0.000 2.221 247 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.265 247 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.265 247 G C -0.219 174.707 174.900 0.044 0.000 1.041 247 G CA 0.375 45.514 45.100 0.065 0.000 0.807 247 G HN 0.855 nan 8.290 nan 0.000 0.502 248 L N 0.406 121.651 121.223 0.037 0.000 2.540 248 L HA 0.344 4.684 4.340 -0.000 0.000 0.276 248 L C 1.013 177.899 176.870 0.025 0.000 1.212 248 L CA 0.527 55.383 54.840 0.027 0.000 0.893 248 L CB 0.268 42.340 42.059 0.021 0.000 1.138 248 L HN 0.356 nan 8.230 nan 0.000 0.491 249 E N 6.724 126.937 120.200 0.023 0.000 2.232 249 E HA 0.292 4.642 4.350 -0.000 0.000 0.296 249 E C -0.235 176.377 176.600 0.020 0.000 1.372 249 E CA -0.144 56.268 56.400 0.021 0.000 1.527 249 E CB 0.138 29.849 29.700 0.018 0.000 1.424 249 E HN 0.458 nan 8.360 nan 0.000 0.485 250 R N 0.694 121.207 120.500 0.021 0.000 2.829 250 R HA 0.118 4.458 4.340 -0.000 0.000 0.283 250 R C -1.818 174.495 176.300 0.021 0.000 1.013 250 R CA -0.670 55.442 56.100 0.021 0.000 0.848 250 R CB 1.361 31.676 30.300 0.024 0.000 1.291 250 R HN 0.092 nan 8.270 nan 0.000 0.496 251 D N 2.030 122.442 120.400 0.021 0.000 2.163 251 D HA 0.332 4.972 4.640 -0.000 0.000 0.248 251 D C -0.044 176.269 176.300 0.022 0.000 1.035 251 D CA -0.328 53.683 54.000 0.019 0.000 0.872 251 D CB 1.409 42.219 40.800 0.017 0.000 1.183 251 D HN 0.264 nan 8.370 nan 0.000 0.445 252 I N 2.909 123.491 120.570 0.021 0.000 2.347 252 I HA 0.088 4.258 4.170 -0.000 0.000 0.294 252 I C 0.581 176.710 176.117 0.021 0.000 1.090 252 I CA -0.229 61.085 61.300 0.024 0.000 1.314 252 I CB -0.169 37.844 38.000 0.021 0.000 1.423 252 I HN 0.141 nan 8.210 nan 0.000 0.503 253 M N 5.851 125.465 119.600 0.024 0.000 2.283 253 M HA 0.346 4.826 4.480 -0.000 0.000 0.314 253 M C 1.475 177.787 176.300 0.021 0.000 1.153 253 M CA -0.315 54.997 55.300 0.021 0.000 1.084 253 M CB 0.413 33.026 32.600 0.022 0.000 1.468 253 M HN 0.428 nan 8.290 nan 0.000 0.474 254 R N 0.757 121.267 120.500 0.017 0.000 2.193 254 R HA -0.040 4.300 4.340 -0.000 0.000 0.229 254 R C 1.646 177.959 176.300 0.021 0.000 1.110 254 R CA 1.305 57.415 56.100 0.016 0.000 0.988 254 R CB -0.364 29.943 30.300 0.011 0.000 0.871 254 R HN 0.799 nan 8.270 nan 0.000 0.458 255 A N 0.993 123.828 122.820 0.025 0.000 2.168 255 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 255 A C 1.167 178.774 177.584 0.039 0.000 1.152 255 A CA 0.991 53.046 52.037 0.030 0.000 0.716 255 A CB 0.039 19.056 19.000 0.029 0.000 0.794 255 A HN 0.114 nan 8.150 nan 0.000 0.465 256 D N -0.592 119.831 120.400 0.039 0.000 2.347 256 D HA 0.066 4.706 4.640 -0.000 0.000 0.213 256 D C -0.017 176.314 176.300 0.051 0.000 0.985 256 D CA 0.623 54.652 54.000 0.049 0.000 0.879 256 D CB 0.347 41.177 40.800 0.049 0.000 0.919 256 D HN 0.165 nan 8.370 nan 0.000 0.526 257 V N 2.274 122.212 119.914 0.040 0.000 2.277 257 V HA 0.167 4.287 4.120 -0.000 0.000 0.269 257 V C 0.117 176.232 176.094 0.035 0.000 1.036 257 V CA -0.595 61.726 62.300 0.035 0.000 0.821 257 V CB 1.676 33.512 31.823 0.022 0.000 1.052 257 V HN -0.240 nan 8.190 nan 0.000 0.462 258 V N 6.564 126.506 119.914 0.047 0.000 2.383 258 V HA 0.460 4.580 4.120 -0.000 0.000 0.275 258 V C -0.244 175.876 176.094 0.043 0.000 1.036 258 V CA -0.401 61.929 62.300 0.050 0.000 0.889 258 V CB 1.470 33.338 31.823 0.074 0.000 0.985 258 V HN 0.640 nan 8.190 nan 0.000 0.459 259 L N 4.762 126.005 121.223 0.034 0.000 2.471 259 L HA 0.531 4.871 4.340 -0.000 0.000 0.263 259 L C -0.432 176.461 176.870 0.037 0.000 0.985 259 L CA -0.039 54.821 54.840 0.033 0.000 0.868 259 L CB 1.476 43.546 42.059 0.018 0.000 1.203 259 L HN 0.611 nan 8.230 nan 0.000 0.429 260 D N 3.028 123.467 120.400 0.065 0.000 2.383 260 D HA 0.076 4.716 4.640 -0.000 0.000 0.252 260 D C 0.374 176.711 176.300 0.061 0.000 1.166 260 D CA 0.238 54.284 54.000 0.078 0.000 0.879 260 D CB 1.224 42.133 40.800 0.181 0.000 1.164 260 D HN 0.709 nan 8.370 nan 0.000 0.462 261 E N 2.559 122.745 120.200 -0.023 0.000 2.472 261 E HA 0.033 4.383 4.350 -0.000 0.000 0.196 261 E C 1.367 177.869 176.600 -0.163 0.000 1.033 261 E CA -0.098 56.269 56.400 -0.055 0.000 0.886 261 E CB 0.485 30.150 29.700 -0.058 0.000 0.944 261 E HN 0.363 nan 8.360 nan 0.000 0.492 262 R N 0.163 120.437 120.500 -0.378 0.000 2.328 262 R HA -0.029 4.311 4.340 -0.000 0.000 0.207 262 R C 0.515 176.245 176.300 -0.950 0.000 1.056 262 R CA 0.902 56.544 56.100 -0.763 0.000 1.016 262 R CB -0.015 29.604 30.300 -1.134 0.000 0.872 262 R HN 0.156 nan 8.270 nan 0.000 0.471 263 F N -1.989 117.908 119.950 -0.089 0.000 2.772 263 F HA 0.392 4.919 4.527 -0.000 0.000 0.316 263 F C 1.516 177.317 175.800 0.003 0.000 1.114 263 F CA -0.429 57.517 58.000 -0.090 0.000 1.191 263 F CB 0.401 39.261 39.000 -0.233 0.000 1.065 263 F HN -0.114 nan 8.300 nan 0.000 0.534 264 A N 0.611 123.500 122.820 0.116 0.000 2.072 264 A HA 0.323 4.643 4.320 -0.000 0.000 0.216 264 A C 1.818 179.448 177.584 0.077 0.000 1.156 264 A CA 0.642 52.742 52.037 0.105 0.000 0.701 264 A CB -0.993 18.056 19.000 0.082 0.000 0.816 264 A HN 0.295 nan 8.150 nan 0.000 0.458 265 G N 0.009 108.841 108.800 0.054 0.000 2.647 265 G HA2 0.289 4.249 3.960 -0.000 0.000 0.234 265 G HA3 0.289 4.249 3.960 -0.000 0.000 0.234 265 G C -1.023 173.903 174.900 0.043 0.000 1.252 265 G CA -0.089 45.034 45.100 0.039 0.000 0.846 265 G HN 0.230 nan 8.290 nan 0.000 0.589 266 P HA 0.095 nan 4.420 nan 0.000 0.239 266 P C 0.258 177.578 177.300 0.033 0.000 1.188 266 P CA 0.816 63.932 63.100 0.026 0.000 0.794 266 P CB 0.837 32.552 31.700 0.024 0.000 0.937 267 E N -2.317 117.907 120.200 0.039 0.000 2.447 267 E HA 0.231 4.581 4.350 -0.000 0.000 0.279 267 E C -1.429 175.218 176.600 0.078 0.000 1.053 267 E CA -0.960 55.480 56.400 0.065 0.000 0.840 267 E CB 0.985 30.725 29.700 0.067 0.000 1.409 267 E HN -0.168 nan 8.360 nan 0.000 0.461 268 Y N 0.522 120.829 120.300 0.012 0.000 2.511 268 Y HA 0.315 4.865 4.550 -0.000 0.000 0.332 268 Y C 1.128 177.041 175.900 0.022 0.000 1.177 268 Y CA 1.669 59.773 58.100 0.006 0.000 1.422 268 Y CB 0.638 39.114 38.460 0.026 0.000 1.271 268 Y HN 0.695 nan 8.280 nan 0.000 0.550 269 G N 4.654 112.915 108.800 -0.899 0.000 2.184 269 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.264 269 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.264 269 G C -0.515 174.240 174.900 -0.242 0.000 0.975 269 G CA 0.276 45.003 45.100 -0.623 0.000 0.642 269 G HN 0.679 nan 8.290 nan 0.000 0.536 270 L N 1.901 123.017 121.223 -0.179 0.000 2.349 270 L HA 0.456 4.796 4.340 -0.000 0.000 0.278 270 L C -2.098 174.714 176.870 -0.097 0.000 0.996 270 L CA -2.197 52.595 54.840 -0.080 0.000 0.825 270 L CB 2.523 44.589 42.059 0.011 0.000 1.243 270 L HN -0.065 nan 8.230 nan 0.000 0.412 271 P HA 0.182 nan 4.420 nan 0.000 0.279 271 P C -1.432 175.847 177.300 -0.035 0.000 1.252 271 P CA -0.496 62.545 63.100 -0.098 0.000 0.811 271 P CB 1.286 32.892 31.700 -0.157 0.000 1.035 272 N N 0.760 119.456 118.700 -0.006 0.000 2.563 272 N HA 0.154 4.894 4.740 -0.000 0.000 0.288 272 N C 0.569 176.059 175.510 -0.033 0.000 1.246 272 N CA -0.587 52.467 53.050 0.005 0.000 0.946 272 N CB 0.987 39.505 38.487 0.051 0.000 1.213 272 N HN 0.243 nan 8.380 nan 0.000 0.578 273 E N 0.123 120.302 120.200 -0.035 0.000 2.204 273 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 273 E C 1.747 178.272 176.600 -0.125 0.000 0.990 273 E CA 1.114 57.475 56.400 -0.065 0.000 0.821 273 E CB -0.730 28.945 29.700 -0.042 0.000 0.750 273 E HN 0.859 nan 8.360 nan 0.000 0.477 274 G N 0.818 109.517 108.800 -0.168 0.000 2.402 274 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 274 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 274 G C 1.674 176.160 174.900 -0.690 0.000 1.162 274 G CA 1.313 46.100 45.100 -0.522 0.000 0.777 274 G HN 0.240 nan 8.290 nan 0.000 0.539 275 T N 1.878 116.253 114.554 -0.299 0.000 2.652 275 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 275 T C 2.425 177.065 174.700 -0.100 0.000 1.039 275 T CA 1.267 63.295 62.100 -0.120 0.000 1.153 275 T CB -0.325 68.532 68.868 -0.018 0.000 0.863 275 T HN 0.183 nan 8.240 nan 0.000 0.428 276 L N 0.666 121.843 121.223 -0.076 0.000 2.046 276 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 276 L C 2.843 179.707 176.870 -0.009 0.000 1.077 276 L CA 1.460 56.303 54.840 0.005 0.000 0.747 276 L CB -0.646 41.372 42.059 -0.069 0.000 0.896 276 L HN 0.330 nan 8.230 nan 0.000 0.432 277 E N 0.677 120.823 120.200 -0.089 0.000 2.058 277 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 277 E C 2.264 178.808 176.600 -0.093 0.000 0.997 277 E CA 1.359 57.707 56.400 -0.087 0.000 0.801 277 E CB -0.019 29.608 29.700 -0.121 0.000 0.746 277 E HN 0.453 nan 8.360 nan 0.000 0.450 278 A N 1.055 123.788 122.820 -0.146 0.000 1.908 278 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 278 A C 2.176 179.708 177.584 -0.088 0.000 1.181 278 A CA 1.384 53.355 52.037 -0.111 0.000 0.627 278 A CB -0.616 18.327 19.000 -0.095 0.000 0.818 278 A HN 0.340 nan 8.150 nan 0.000 0.445 279 I N -1.285 119.252 120.570 -0.056 0.000 2.252 279 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 279 I C 2.824 178.907 176.117 -0.057 0.000 1.102 279 I CA 1.373 62.642 61.300 -0.052 0.000 1.385 279 I CB -0.306 37.697 38.000 0.004 0.000 1.064 279 I HN 0.290 nan 8.210 nan 0.000 0.414 280 R N 0.398 120.888 120.500 -0.017 0.000 2.081 280 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 280 R C 2.365 178.622 176.300 -0.072 0.000 1.131 280 R CA 1.197 57.282 56.100 -0.025 0.000 0.960 280 R CB -0.347 29.960 30.300 0.013 0.000 0.856 280 R HN 0.331 nan 8.270 nan 0.000 0.436 281 L N 0.128 121.294 121.223 -0.094 0.000 1.994 281 L HA -0.280 4.060 4.340 -0.000 0.000 0.208 281 L C 2.573 179.344 176.870 -0.165 0.000 1.071 281 L CA 1.624 56.373 54.840 -0.153 0.000 0.745 281 L CB -0.393 41.571 42.059 -0.159 0.000 0.892 281 L HN 0.449 nan 8.230 nan 0.000 0.431 282 C N -0.249 118.965 119.300 -0.142 0.000 2.425 282 C HA -0.092 4.368 4.460 -0.000 0.000 0.277 282 C C 3.010 177.935 174.990 -0.108 0.000 1.280 282 C CA 0.816 59.750 59.018 -0.140 0.000 1.744 282 C CB -0.889 26.753 27.740 -0.164 0.000 1.989 282 C HN 0.623 nan 8.230 nan 0.000 0.491 283 A N 0.414 123.176 122.820 -0.097 0.000 1.930 283 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 283 A C 2.284 179.823 177.584 -0.074 0.000 1.175 283 A CA 1.351 53.340 52.037 -0.080 0.000 0.627 283 A CB -0.550 18.395 19.000 -0.092 0.000 0.815 283 A HN 0.753 nan 8.150 nan 0.000 0.443 284 R N -0.639 119.810 120.500 -0.085 0.000 2.240 284 R HA -0.011 4.329 4.340 -0.000 0.000 0.203 284 R C 1.851 178.100 176.300 -0.083 0.000 1.011 284 R CA 1.399 57.452 56.100 -0.077 0.000 1.007 284 R CB -0.159 30.096 30.300 -0.076 0.000 0.911 284 R HN 0.719 nan 8.270 nan 0.000 0.468 285 T N -2.596 111.895 114.554 -0.105 0.000 3.015 285 T HA 0.153 4.503 4.350 -0.000 0.000 0.250 285 T C 1.321 175.983 174.700 -0.063 0.000 1.057 285 T CA 0.129 62.171 62.100 -0.097 0.000 1.066 285 T CB 0.447 69.227 68.868 -0.147 0.000 0.959 285 T HN -0.015 nan 8.240 nan 0.000 0.488 286 E N 0.504 120.668 120.200 -0.059 0.000 2.606 286 E HA 0.284 4.634 4.350 -0.000 0.000 0.224 286 E C 1.393 177.977 176.600 -0.025 0.000 0.930 286 E CA 0.505 56.882 56.400 -0.037 0.000 1.125 286 E CB 0.856 30.534 29.700 -0.037 0.000 1.123 286 E HN 0.568 nan 8.360 nan 0.000 0.522 287 G N 2.589 111.369 108.800 -0.033 0.000 2.153 287 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.252 287 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.252 287 G C 0.238 175.127 174.900 -0.019 0.000 0.994 287 G CA 0.861 45.945 45.100 -0.027 0.000 0.698 287 G HN 0.277 nan 8.290 nan 0.000 0.521 288 M N 1.066 120.658 119.600 -0.014 0.000 2.066 288 M HA 0.682 5.162 4.480 -0.000 0.000 0.340 288 M C 0.071 176.386 176.300 0.025 0.000 1.053 288 M CA -0.776 54.538 55.300 0.022 0.000 0.983 288 M CB 0.480 33.114 32.600 0.057 0.000 1.520 288 M HN 0.101 nan 8.290 nan 0.000 0.428 289 L N 4.636 125.881 121.223 0.037 0.000 2.395 289 L HA 0.599 4.939 4.340 -0.000 0.000 0.269 289 L C 0.335 177.280 176.870 0.125 0.000 1.133 289 L CA -0.323 54.525 54.840 0.012 0.000 0.812 289 L CB 1.448 43.479 42.059 -0.048 0.000 1.125 289 L HN 0.745 nan 8.230 nan 0.000 0.452 290 T N -2.504 112.051 114.554 0.002 0.000 2.883 290 T HA 0.485 4.835 4.350 -0.000 0.000 0.296 290 T C -1.053 173.610 174.700 -0.063 0.000 1.117 290 T CA -1.066 61.015 62.100 -0.031 0.000 1.006 290 T CB 2.181 70.984 68.868 -0.108 0.000 1.191 290 T HN 0.621 nan 8.240 nan 0.000 0.508 291 D N -0.027 120.347 120.400 -0.043 0.000 2.384 291 D HA 0.373 5.013 4.640 -0.000 0.000 0.250 291 D C -2.221 174.007 176.300 -0.121 0.000 1.029 291 D CA -2.115 51.836 54.000 -0.081 0.000 0.990 291 D CB 1.666 42.442 40.800 -0.040 0.000 1.175 291 D HN 0.222 nan 8.370 nan 0.000 0.532 292 P HA -0.008 nan 4.420 nan 0.000 0.229 292 P C 1.354 178.420 177.300 -0.391 0.000 1.160 292 P CA 0.329 63.230 63.100 -0.331 0.000 0.777 292 P CB 0.375 31.692 31.700 -0.638 0.000 0.814 293 V N -2.336 117.321 119.914 -0.428 0.000 2.436 293 V HA -0.086 4.034 4.120 -0.000 0.000 0.240 293 V C 1.759 177.569 176.094 -0.474 0.000 1.040 293 V CA 1.660 63.626 62.300 -0.557 0.000 1.052 293 V CB -0.823 30.537 31.823 -0.773 0.000 0.707 293 V HN -0.031 nan 8.190 nan 0.000 0.469 294 Y N -0.164 120.115 120.300 -0.035 0.000 2.763 294 Y HA 0.223 4.773 4.550 -0.000 0.000 0.230 294 Y C 2.557 178.456 175.900 -0.003 0.000 1.030 294 Y CA 0.063 58.171 58.100 0.012 0.000 1.462 294 Y CB -0.727 37.750 38.460 0.028 0.000 1.299 294 Y HN -0.031 nan 8.280 nan 0.000 0.491 295 E N 0.492 120.800 120.200 0.180 0.000 2.085 295 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 295 E C 2.375 179.010 176.600 0.059 0.000 0.994 295 E CA 1.281 57.723 56.400 0.071 0.000 0.801 295 E CB -0.991 28.645 29.700 -0.106 0.000 0.743 295 E HN 0.605 nan 8.360 nan 0.000 0.453 296 G N 1.628 110.435 108.800 0.011 0.000 2.442 296 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 296 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 296 G C 1.598 176.528 174.900 0.050 0.000 1.141 296 G CA 0.851 45.948 45.100 -0.004 0.000 0.763 296 G HN 0.251 nan 8.290 nan 0.000 0.554 297 K N 0.790 121.235 120.400 0.075 0.000 2.103 297 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 297 K C 2.997 179.637 176.600 0.066 0.000 1.052 297 K CA 1.396 57.756 56.287 0.122 0.000 0.945 297 K CB -0.102 32.473 32.500 0.124 0.000 0.722 297 K HN 0.472 nan 8.250 nan 0.000 0.443 298 S N 1.062 116.816 115.700 0.090 0.000 2.387 298 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 298 S C 2.013 176.681 174.600 0.113 0.000 1.026 298 S CA 0.877 59.139 58.200 0.104 0.000 0.972 298 S CB -0.205 63.095 63.200 0.167 0.000 0.814 298 S HN 0.122 nan 8.310 nan 0.000 0.477 299 M N 2.372 122.016 119.600 0.073 0.000 2.086 299 M HA -0.098 4.382 4.480 -0.000 0.000 0.261 299 M C 1.995 178.231 176.300 -0.107 0.000 1.067 299 M CA 1.924 57.123 55.300 -0.167 0.000 1.116 299 M CB -1.233 31.221 32.600 -0.244 0.000 1.348 299 M HN 0.599 nan 8.290 nan 0.000 0.407 300 H N -1.230 117.726 119.070 -0.191 0.000 2.352 300 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 300 H C 1.814 176.817 175.328 -0.543 0.000 1.097 300 H CA 1.309 57.216 56.048 -0.235 0.000 1.311 300 H CB -0.272 29.420 29.762 -0.115 0.000 1.377 300 H HN 0.528 nan 8.280 nan 0.000 0.504 301 G N 0.576 108.808 108.800 -0.946 0.000 2.402 301 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 301 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 301 G C 1.813 176.318 174.900 -0.658 0.000 1.162 301 G CA 0.659 44.756 45.100 -1.673 0.000 0.777 301 G HN 0.412 nan 8.290 nan 0.000 0.539 302 M N -0.001 119.442 119.600 -0.262 0.000 2.086 302 M HA 0.030 4.510 4.480 -0.000 0.000 0.261 302 M C 2.525 178.827 176.300 0.003 0.000 1.067 302 M CA 1.385 56.686 55.300 0.001 0.000 1.116 302 M CB -0.207 32.447 32.600 0.090 0.000 1.348 302 M HN 0.230 nan 8.290 nan 0.000 0.407 303 I N 0.022 120.556 120.570 -0.060 0.000 2.208 303 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 303 I C 2.260 178.384 176.117 0.012 0.000 1.097 303 I CA 1.451 62.748 61.300 -0.006 0.000 1.363 303 I CB -0.458 37.541 38.000 -0.001 0.000 1.051 303 I HN 0.355 nan 8.210 nan 0.000 0.413 304 E N 0.833 121.012 120.200 -0.035 0.000 2.150 304 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 304 E C 2.195 178.788 176.600 -0.011 0.000 0.985 304 E CA 1.297 57.711 56.400 0.025 0.000 0.814 304 E CB -0.068 29.685 29.700 0.089 0.000 0.752 304 E HN 0.335 nan 8.360 nan 0.000 0.466 305 M N -0.951 118.588 119.600 -0.102 0.000 2.067 305 M HA -0.167 4.313 4.480 -0.000 0.000 0.260 305 M C 2.134 178.334 176.300 -0.166 0.000 1.069 305 M CA 1.180 56.335 55.300 -0.243 0.000 1.117 305 M CB -0.198 32.082 32.600 -0.533 0.000 1.334 305 M HN 0.030 nan 8.290 nan 0.000 0.407 306 V N 0.135 120.075 119.914 0.043 0.000 2.282 306 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 306 V C 2.331 178.455 176.094 0.049 0.000 1.057 306 V CA 2.061 64.448 62.300 0.146 0.000 1.032 306 V CB -0.794 31.123 31.823 0.158 0.000 0.645 306 V HN 0.456 nan 8.190 nan 0.000 0.447 307 R N -0.054 120.466 120.500 0.034 0.000 2.152 307 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 307 R C 1.945 178.249 176.300 0.008 0.000 1.117 307 R CA 1.287 57.402 56.100 0.026 0.000 0.981 307 R CB -0.144 30.182 30.300 0.043 0.000 0.870 307 R HN 0.537 nan 8.270 nan 0.000 0.451 308 N N -0.743 117.950 118.700 -0.012 0.000 2.422 308 N HA 0.005 4.745 4.740 -0.000 0.000 0.181 308 N C 0.728 176.216 175.510 -0.038 0.000 1.080 308 N CA 1.110 54.145 53.050 -0.025 0.000 0.893 308 N CB 1.003 39.466 38.487 -0.039 0.000 0.973 308 N HN 0.426 nan 8.380 nan 0.000 0.456 309 G N 1.336 110.113 108.800 -0.038 0.000 2.136 309 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.242 309 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.242 309 G C 0.666 175.529 174.900 -0.062 0.000 0.989 309 G CA 0.346 45.432 45.100 -0.024 0.000 0.682 309 G HN 0.405 nan 8.290 nan 0.000 0.522 310 E N -1.133 118.969 120.200 -0.163 0.000 2.409 310 E HA 0.097 4.447 4.350 -0.000 0.000 0.198 310 E C 0.194 176.595 176.600 -0.332 0.000 1.024 310 E CA 0.300 56.536 56.400 -0.272 0.000 0.861 310 E CB 0.055 29.513 29.700 -0.404 0.000 0.788 310 E HN 0.505 nan 8.360 nan 0.000 0.521 311 F N 0.757 120.634 119.950 -0.121 0.000 2.420 311 F HA 0.296 4.823 4.527 -0.000 0.000 0.342 311 F C -2.041 173.720 175.800 -0.065 0.000 1.113 311 F CA -3.464 54.431 58.000 -0.175 0.000 1.059 311 F CB 0.790 39.674 39.000 -0.194 0.000 1.128 311 F HN -0.275 nan 8.300 nan 0.000 0.475 312 P HA -0.022 nan 4.420 nan 0.000 0.264 312 P C -0.442 176.924 177.300 0.111 0.000 1.193 312 P CA -0.129 63.063 63.100 0.154 0.000 0.763 312 P CB 0.371 32.189 31.700 0.197 0.000 0.810 313 E N 2.495 122.733 120.200 0.063 0.000 2.729 313 E HA 0.079 4.429 4.350 -0.000 0.000 0.246 313 E C 1.137 177.744 176.600 0.012 0.000 0.984 313 E CA 1.190 57.602 56.400 0.019 0.000 0.951 313 E CB -0.677 29.031 29.700 0.014 0.000 0.914 313 E HN 0.764 nan 8.360 nan 0.000 0.509 314 G N 3.012 111.781 108.800 -0.052 0.000 2.195 314 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.224 314 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.224 314 G C 0.179 175.104 174.900 0.041 0.000 0.990 314 G CA 0.036 45.120 45.100 -0.027 0.000 0.639 314 G HN 0.585 nan 8.290 nan 0.000 0.514 315 S N 0.902 116.634 115.700 0.053 0.000 2.568 315 S HA 0.494 4.964 4.470 -0.000 0.000 0.282 315 S C 0.538 175.210 174.600 0.120 0.000 1.338 315 S CA 0.005 58.285 58.200 0.132 0.000 1.045 315 S CB 0.911 64.219 63.200 0.179 0.000 0.873 315 S HN 0.476 nan 8.310 nan 0.000 0.516 316 R N 1.448 122.076 120.500 0.213 0.000 2.288 316 R HA 0.430 4.770 4.340 -0.000 0.000 0.326 316 R C -1.402 175.088 176.300 0.316 0.000 0.959 316 R CA -0.464 55.844 56.100 0.347 0.000 0.834 316 R CB 1.167 31.632 30.300 0.275 0.000 1.157 316 R HN 0.336 nan 8.270 nan 0.000 0.470 317 V N 5.122 125.177 119.914 0.234 0.000 2.370 317 V HA 0.204 4.323 4.120 -0.000 0.000 0.283 317 V C -0.345 175.861 176.094 0.187 0.000 1.023 317 V CA -0.821 61.516 62.300 0.062 0.000 0.857 317 V CB 1.536 33.148 31.823 -0.353 0.000 0.985 317 V HN 0.487 nan 8.190 nan 0.000 0.443 318 L N 6.793 128.038 121.223 0.037 0.000 2.268 318 L HA 0.413 4.753 4.340 -0.000 0.000 0.289 318 L C -0.619 176.291 176.870 0.067 0.000 1.064 318 L CA -0.206 54.567 54.840 -0.112 0.000 0.824 318 L CB 0.329 42.024 42.059 -0.606 0.000 1.202 318 L HN 0.640 nan 8.230 nan 0.000 0.433 319 Y N 4.821 125.148 120.300 0.046 0.000 2.335 319 Y HA 0.557 5.107 4.550 -0.000 0.000 0.331 319 Y C 0.063 176.026 175.900 0.104 0.000 1.094 319 Y CA -0.500 57.638 58.100 0.063 0.000 1.253 319 Y CB 0.953 39.447 38.460 0.058 0.000 1.203 319 Y HN 0.726 nan 8.280 nan 0.000 0.508 320 A N 6.368 128.915 122.820 -0.454 0.000 2.253 320 A HA 0.217 4.537 4.320 -0.000 0.000 0.316 320 A C -1.192 176.082 177.584 -0.516 0.000 1.327 320 A CA -0.582 51.305 52.037 -0.249 0.000 0.917 320 A CB -0.531 18.375 19.000 -0.157 0.000 1.162 320 A HN 0.976 nan 8.150 nan 0.000 0.535 321 H N 3.584 122.524 119.070 -0.217 0.000 2.911 321 H HA 0.367 4.923 4.556 -0.000 0.000 0.273 321 H C 0.462 175.781 175.328 -0.016 0.000 1.157 321 H CA -0.631 55.389 56.048 -0.048 0.000 1.402 321 H CB 0.391 30.297 29.762 0.240 0.000 1.463 321 H HN 0.660 nan 8.280 nan 0.000 0.475 322 L N 4.397 125.707 121.223 0.144 0.000 2.478 322 L HA 0.180 4.520 4.340 -0.000 0.000 0.223 322 L C 1.477 178.452 176.870 0.175 0.000 1.140 322 L CA 0.627 55.526 54.840 0.098 0.000 0.842 322 L CB -0.424 41.573 42.059 -0.104 0.000 0.953 322 L HN 0.980 nan 8.230 nan 0.000 0.452 323 G N -1.065 107.968 108.800 0.389 0.000 2.341 323 G HA2 0.158 4.118 3.960 -0.000 0.000 0.196 323 G HA3 0.158 4.118 3.960 -0.000 0.000 0.196 323 G C 0.460 175.504 174.900 0.241 0.000 1.231 323 G CA -0.503 44.739 45.100 0.236 0.000 1.155 323 G HN 0.429 nan 8.290 nan 0.000 0.529 324 G N -2.180 106.708 108.800 0.147 0.000 2.176 324 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.253 324 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.253 324 G C 1.579 176.534 174.900 0.091 0.000 0.979 324 G CA 1.496 46.689 45.100 0.155 0.000 0.641 324 G HN 1.866 nan 8.290 nan 0.000 0.530 325 V N 1.633 121.574 119.914 0.046 0.000 2.324 325 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 325 V C 0.864 176.903 176.094 -0.091 0.000 1.060 325 V CA 2.807 65.084 62.300 -0.039 0.000 1.042 325 V CB -1.154 30.610 31.823 -0.099 0.000 0.650 325 V HN 0.421 nan 8.190 nan 0.000 0.450 326 P HA -0.203 nan 4.420 nan 0.000 0.217 326 P C 1.571 178.861 177.300 -0.015 0.000 1.148 326 P CA 1.912 64.954 63.100 -0.098 0.000 0.834 326 P CB -0.165 31.500 31.700 -0.058 0.000 0.783 327 A N -0.696 122.136 122.820 0.020 0.000 2.070 327 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 327 A C 1.974 179.651 177.584 0.155 0.000 1.159 327 A CA 1.043 53.122 52.037 0.070 0.000 0.656 327 A CB -1.437 17.617 19.000 0.090 0.000 0.800 327 A HN 0.074 nan 8.150 nan 0.000 0.453 328 L N 0.718 121.985 121.223 0.073 0.000 2.129 328 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 328 L C 1.942 178.929 176.870 0.196 0.000 1.087 328 L CA 1.668 56.569 54.840 0.100 0.000 0.757 328 L CB -1.612 40.397 42.059 -0.085 0.000 0.896 328 L HN 0.493 nan 8.230 nan 0.000 0.434 329 N N -0.009 118.758 118.700 0.112 0.000 2.272 329 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 329 N C 1.701 177.296 175.510 0.142 0.000 1.014 329 N CA 1.406 54.520 53.050 0.107 0.000 0.870 329 N CB -0.132 38.384 38.487 0.048 0.000 0.975 329 N HN 0.410 nan 8.380 nan 0.000 0.433 330 G N -1.238 107.647 108.800 0.140 0.000 2.920 330 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.208 330 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.208 330 G C 0.052 174.986 174.900 0.057 0.000 1.159 330 G CA 0.119 45.257 45.100 0.065 0.000 0.784 330 G HN 0.289 nan 8.290 nan 0.000 0.535 331 Y N 0.660 121.133 120.300 0.287 0.000 2.578 331 Y HA 0.216 4.766 4.550 -0.000 0.000 0.317 331 Y C 1.914 178.029 175.900 0.358 0.000 0.940 331 Y CA -0.673 57.617 58.100 0.316 0.000 1.174 331 Y CB 0.305 38.862 38.460 0.161 0.000 1.198 331 Y HN 0.188 nan 8.280 nan 0.000 0.597 332 S N -1.081 114.859 115.700 0.401 0.000 2.402 332 S HA -0.224 4.246 4.470 -0.000 0.000 0.229 332 S C 1.817 176.590 174.600 0.288 0.000 1.021 332 S CA 0.922 59.320 58.200 0.330 0.000 0.974 332 S CB -0.510 62.830 63.200 0.234 0.000 0.800 332 S HN 0.496 nan 8.310 nan 0.000 0.484 333 F N 2.183 122.228 119.950 0.158 0.000 2.259 333 F HA 0.238 4.765 4.527 -0.000 0.000 0.298 333 F C 1.858 177.685 175.800 0.045 0.000 1.088 333 F CA 0.702 58.755 58.000 0.088 0.000 1.358 333 F CB -0.241 38.791 39.000 0.054 0.000 1.040 333 F HN 0.139 nan 8.300 nan 0.000 0.505 334 I N -0.932 119.692 120.570 0.090 0.000 2.286 334 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 334 I C 1.303 177.165 176.117 -0.425 0.000 1.115 334 I CA 1.249 62.425 61.300 -0.207 0.000 1.392 334 I CB -0.451 37.352 38.000 -0.327 0.000 1.065 334 I HN 0.026 nan 8.210 nan 0.000 0.418 335 F N 0.964 120.915 119.950 0.002 0.000 2.693 335 F HA 0.141 4.668 4.527 -0.000 0.000 0.303 335 F C 2.187 177.946 175.800 -0.068 0.000 1.097 335 F CA -0.267 57.716 58.000 -0.029 0.000 1.330 335 F CB -0.440 38.563 39.000 0.005 0.000 1.067 335 F HN 0.003 nan 8.300 nan 0.000 0.565 336 R N -0.018 120.467 120.500 -0.025 0.000 2.154 336 R HA -0.176 4.164 4.340 -0.000 0.000 0.248 336 R C 0.059 176.327 176.300 -0.053 0.000 1.155 336 R CA 2.063 58.118 56.100 -0.076 0.000 0.979 336 R CB -0.525 29.616 30.300 -0.264 0.000 0.869 336 R HN 0.156 nan 8.270 nan 0.000 0.452 337 D N 0.185 120.550 120.400 -0.059 0.000 2.501 337 D HA 0.268 4.908 4.640 -0.000 0.000 0.224 337 D C 0.382 176.686 176.300 0.006 0.000 1.202 337 D CA 0.831 54.810 54.000 -0.035 0.000 0.829 337 D CB 1.276 42.039 40.800 -0.062 0.000 1.023 337 D HN 0.507 nan 8.370 nan 0.000 0.499 338 G N 0.000 108.836 108.800 0.060 0.000 5.446 338 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 338 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 338 G CA 0.000 45.157 45.100 0.094 0.000 0.502 338 G HN 0.000 nan 8.290 nan 0.000 0.925