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 1tzk_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNLQRFPRYP LTFGPTPIQP LARLSKHLGG KVHLYAKRED CNSGLAFGGN DATA SEQUENCE KTRKLEYLIP EALAQGCDTL VSIGGIQSNQ TRQVAAVAAH LGMKCVLVQE DATA SEQUENCE NWVNYSDAVY DRVGNIQMSR ILGADVRLVX XXXXXXXXRS 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 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 N N 0.987 119.725 118.700 0.064 0.000 2.664 2 N HA 0.435 5.175 4.740 -0.000 0.000 0.257 2 N C -0.722 174.873 175.510 0.142 0.000 1.108 2 N CA -0.606 52.488 53.050 0.073 0.000 0.822 2 N CB 1.367 39.880 38.487 0.044 0.000 1.199 2 N HN 0.877 nan 8.380 nan 0.000 0.529 3 L N 1.738 123.043 121.223 0.136 0.000 2.072 3 L HA -0.030 4.309 4.340 -0.000 0.000 0.205 3 L C 1.912 178.965 176.870 0.305 0.000 1.079 3 L CA 1.129 56.090 54.840 0.203 0.000 0.752 3 L CB -0.019 42.089 42.059 0.082 0.000 0.906 3 L HN 0.581 nan 8.230 nan 0.000 0.436 4 Q N 0.981 120.889 119.800 0.179 0.000 2.325 4 Q HA -0.282 4.058 4.340 -0.000 0.000 0.211 4 Q C 2.086 178.149 176.000 0.106 0.000 0.988 4 Q CA 2.465 58.356 55.803 0.147 0.000 0.887 4 Q CB -0.515 28.266 28.738 0.073 0.000 0.915 4 Q HN 0.477 nan 8.270 nan 0.000 0.440 5 R N -0.460 120.056 120.500 0.027 0.000 2.200 5 R HA -0.031 4.309 4.340 -0.000 0.000 0.234 5 R C 0.382 176.502 176.300 -0.301 0.000 1.127 5 R CA 1.544 57.513 56.100 -0.218 0.000 0.989 5 R CB -1.114 28.919 30.300 -0.446 0.000 0.869 5 R HN 0.296 nan 8.270 nan 0.000 0.459 6 F N 1.026 121.055 119.950 0.132 0.000 2.421 6 F HA 0.439 4.966 4.527 -0.000 0.000 0.337 6 F C -1.802 174.109 175.800 0.185 0.000 1.105 6 F CA -3.268 54.846 58.000 0.190 0.000 1.049 6 F CB 1.810 40.977 39.000 0.279 0.000 1.139 6 F HN -0.040 nan 8.300 nan 0.000 0.479 7 P HA 0.125 nan 4.420 nan 0.000 0.276 7 P C -0.882 176.388 177.300 -0.050 0.000 1.253 7 P CA -0.426 62.732 63.100 0.096 0.000 0.766 7 P CB 1.040 32.789 31.700 0.081 0.000 0.845 8 R N 3.920 124.276 120.500 -0.240 0.000 2.229 8 R HA 0.253 4.593 4.340 -0.000 0.000 0.332 8 R C -1.023 175.128 176.300 -0.248 0.000 0.989 8 R CA -0.770 55.002 56.100 -0.546 0.000 0.842 8 R CB 0.280 30.144 30.300 -0.726 0.000 1.119 8 R HN 0.407 nan 8.270 nan 0.000 0.456 9 Y N 7.221 127.364 120.300 -0.263 0.000 2.359 9 Y HA 0.248 4.798 4.550 -0.000 0.000 0.334 9 Y C -1.865 173.948 175.900 -0.145 0.000 1.058 9 Y CA -2.041 55.967 58.100 -0.153 0.000 1.244 9 Y CB 0.987 39.380 38.460 -0.111 0.000 1.187 9 Y HN 0.515 nan 8.280 nan 0.000 0.510 10 P HA 0.037 nan 4.420 nan 0.000 0.270 10 P C -0.441 176.786 177.300 -0.123 0.000 1.242 10 P CA 0.564 63.508 63.100 -0.261 0.000 0.768 10 P CB 0.898 32.417 31.700 -0.301 0.000 0.820 11 L N 2.385 123.557 121.223 -0.084 0.000 3.217 11 L HA 0.163 4.503 4.340 -0.000 0.000 0.288 11 L C 1.138 177.863 176.870 -0.241 0.000 1.202 11 L CA 0.062 54.839 54.840 -0.105 0.000 1.027 11 L CB 0.610 42.658 42.059 -0.018 0.000 1.427 11 L HN 0.366 nan 8.230 nan 0.000 0.600 12 T N -4.514 109.905 114.554 -0.225 0.000 2.927 12 T HA 0.425 4.774 4.350 -0.000 0.000 0.286 12 T C 0.487 175.028 174.700 -0.266 0.000 1.040 12 T CA -0.474 61.453 62.100 -0.288 0.000 1.010 12 T CB 1.217 70.003 68.868 -0.137 0.000 1.177 12 T HN -0.130 nan 8.240 nan 0.000 0.546 13 F N 1.064 120.986 119.950 -0.046 0.000 2.558 13 F HA 0.463 4.990 4.527 -0.000 0.000 0.298 13 F C 1.892 177.667 175.800 -0.042 0.000 1.119 13 F CA 0.793 58.767 58.000 -0.044 0.000 1.451 13 F CB -0.519 38.462 39.000 -0.032 0.000 1.091 13 F HN 1.217 nan 8.300 nan 0.000 0.563 14 G N -0.742 108.121 108.800 0.104 0.000 2.302 14 G HA2 0.060 4.019 3.960 -0.000 0.000 0.276 14 G HA3 0.060 4.019 3.960 -0.000 0.000 0.276 14 G C -2.829 172.091 174.900 0.033 0.000 1.316 14 G CA -1.134 43.993 45.100 0.045 0.000 0.988 14 G HN -0.154 nan 8.290 nan 0.000 0.479 15 P HA 0.282 nan 4.420 nan 0.000 0.265 15 P C 0.503 177.813 177.300 0.017 0.000 1.187 15 P CA 0.751 63.843 63.100 -0.012 0.000 0.766 15 P CB 0.273 31.954 31.700 -0.033 0.000 0.820 16 T N 0.431 114.994 114.554 0.014 0.000 2.889 16 T HA 0.415 4.765 4.350 -0.000 0.000 0.291 16 T C -2.182 172.540 174.700 0.037 0.000 0.995 16 T CA -2.001 60.130 62.100 0.051 0.000 1.092 16 T CB 0.460 69.378 68.868 0.084 0.000 0.954 16 T HN 0.288 nan 8.240 nan 0.000 0.506 17 P HA 0.398 nan 4.420 nan 0.000 0.274 17 P C -0.717 176.632 177.300 0.081 0.000 1.237 17 P CA -0.583 62.552 63.100 0.059 0.000 0.793 17 P CB 0.793 32.529 31.700 0.060 0.000 0.977 18 I N 1.958 122.586 120.570 0.096 0.000 2.389 18 I HA 0.256 4.425 4.170 -0.000 0.000 0.288 18 I C 0.401 176.642 176.117 0.207 0.000 0.999 18 I CA -0.476 60.909 61.300 0.141 0.000 1.129 18 I CB 1.407 39.492 38.000 0.141 0.000 1.288 18 I HN 0.224 nan 8.210 nan 0.000 0.444 19 Q N 7.769 127.705 119.800 0.227 0.000 2.345 19 Q HA 0.505 4.844 4.340 -0.000 0.000 0.268 19 Q C -2.533 173.623 176.000 0.260 0.000 1.054 19 Q CA -1.938 53.995 55.803 0.216 0.000 0.835 19 Q CB 2.397 31.219 28.738 0.140 0.000 1.339 19 Q HN 0.323 nan 8.270 nan 0.000 0.447 20 P HA 0.157 nan 4.420 nan 0.000 0.281 20 P C -0.706 176.544 177.300 -0.082 0.000 1.249 20 P CA -0.249 62.808 63.100 -0.072 0.000 0.810 20 P CB 0.977 32.605 31.700 -0.120 0.000 1.008 21 L N 1.929 123.054 121.223 -0.165 0.000 2.843 21 L HA 0.271 4.610 4.340 -0.000 0.000 0.234 21 L C 1.792 178.599 176.870 -0.106 0.000 1.264 21 L CA -0.464 54.321 54.840 -0.091 0.000 1.052 21 L CB 0.141 42.154 42.059 -0.075 0.000 1.372 21 L HN 0.383 nan 8.230 nan 0.000 0.466 22 A N 1.111 123.874 122.820 -0.095 0.000 1.883 22 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 22 A C 2.404 179.970 177.584 -0.029 0.000 1.186 22 A CA 1.539 53.535 52.037 -0.069 0.000 0.624 22 A CB -0.178 18.793 19.000 -0.050 0.000 0.822 22 A HN 0.585 nan 8.150 nan 0.000 0.444 23 R N -1.346 119.142 120.500 -0.020 0.000 2.062 23 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 23 R C 2.160 178.473 176.300 0.021 0.000 1.136 23 R CA 1.362 57.463 56.100 0.003 0.000 0.948 23 R CB -0.718 29.578 30.300 -0.007 0.000 0.845 23 R HN 0.469 nan 8.270 nan 0.000 0.430 24 L N 1.164 122.379 121.223 -0.014 0.000 2.042 24 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 24 L C 2.063 178.954 176.870 0.035 0.000 1.076 24 L CA 1.790 56.625 54.840 -0.008 0.000 0.749 24 L CB -0.469 41.551 42.059 -0.064 0.000 0.893 24 L HN 0.022 nan 8.230 nan 0.000 0.432 25 S N -0.512 115.186 115.700 -0.004 0.000 2.356 25 S HA -0.253 4.217 4.470 -0.000 0.000 0.223 25 S C 1.970 176.581 174.600 0.018 0.000 1.032 25 S CA 1.725 59.921 58.200 -0.006 0.000 1.005 25 S CB -0.353 62.832 63.200 -0.026 0.000 0.867 25 S HN 0.490 nan 8.310 nan 0.000 0.449 26 K N 0.395 120.811 120.400 0.028 0.000 2.097 26 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 26 K C 2.104 178.721 176.600 0.027 0.000 1.049 26 K CA 1.560 57.861 56.287 0.024 0.000 0.933 26 K CB -0.243 32.272 32.500 0.025 0.000 0.717 26 K HN 0.444 nan 8.250 nan 0.000 0.442 27 H N 0.462 119.520 119.070 -0.020 0.000 2.387 27 H HA -0.064 4.491 4.556 -0.000 0.000 0.299 27 H C 1.261 176.580 175.328 -0.015 0.000 1.099 27 H CA 1.904 57.941 56.048 -0.018 0.000 1.315 27 H CB 0.021 29.769 29.762 -0.023 0.000 1.380 27 H HN 0.166 nan 8.280 nan 0.000 0.513 28 L N -0.685 120.566 121.223 0.047 0.000 2.645 28 L HA 0.236 4.576 4.340 -0.000 0.000 0.234 28 L C 1.490 178.342 176.870 -0.029 0.000 1.165 28 L CA 0.479 55.324 54.840 0.009 0.000 0.944 28 L CB 0.257 42.353 42.059 0.062 0.000 1.149 28 L HN 0.663 nan 8.230 nan 0.000 0.446 29 G N -0.913 107.857 108.800 -0.050 0.000 2.201 29 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.212 29 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.212 29 G C 0.928 175.811 174.900 -0.027 0.000 0.994 29 G CA -0.201 44.874 45.100 -0.040 0.000 0.644 29 G HN 0.527 nan 8.290 nan 0.000 0.508 30 G N -0.046 108.740 108.800 -0.022 0.000 2.212 30 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.267 30 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.267 30 G C 1.143 176.006 174.900 -0.062 0.000 1.002 30 G CA 1.656 46.745 45.100 -0.018 0.000 0.729 30 G HN 0.811 nan 8.290 nan 0.000 0.517 31 K N -0.867 119.484 120.400 -0.081 0.000 2.365 31 K HA 0.289 4.609 4.320 -0.000 0.000 0.197 31 K C 0.849 177.310 176.600 -0.231 0.000 1.042 31 K CA 0.534 56.756 56.287 -0.109 0.000 0.987 31 K CB 0.662 33.136 32.500 -0.043 0.000 0.779 31 K HN 0.400 nan 8.250 nan 0.000 0.484 32 V N 2.453 122.211 119.914 -0.260 0.000 2.638 32 V HA 0.170 4.290 4.120 -0.000 0.000 0.306 32 V C -0.765 175.116 176.094 -0.355 0.000 1.052 32 V CA -1.019 61.085 62.300 -0.327 0.000 0.885 32 V CB 2.021 33.759 31.823 -0.142 0.000 0.999 32 V HN 0.201 nan 8.190 nan 0.000 0.424 33 H N 5.302 124.367 119.070 -0.009 0.000 2.705 33 H HA 0.503 5.059 4.556 -0.000 0.000 0.291 33 H C -0.484 174.841 175.328 -0.005 0.000 1.085 33 H CA -0.262 55.759 56.048 -0.045 0.000 1.357 33 H CB 0.944 30.730 29.762 0.040 0.000 1.419 33 H HN 0.408 nan 8.280 nan 0.000 0.462 34 L N 3.980 125.168 121.223 -0.059 0.000 2.325 34 L HA 0.399 4.738 4.340 -0.000 0.000 0.279 34 L C -0.599 176.209 176.870 -0.105 0.000 1.054 34 L CA -0.698 54.141 54.840 -0.002 0.000 0.804 34 L CB 0.647 42.676 42.059 -0.049 0.000 1.200 34 L HN 0.439 nan 8.230 nan 0.000 0.436 35 Y N 0.501 120.860 120.300 0.098 0.000 2.609 35 Y HA 0.739 5.289 4.550 -0.000 0.000 0.342 35 Y C -0.141 175.820 175.900 0.101 0.000 1.058 35 Y CA -0.990 57.178 58.100 0.114 0.000 1.055 35 Y CB 2.152 40.708 38.460 0.160 0.000 1.292 35 Y HN 0.552 nan 8.280 nan 0.000 0.476 36 A N 1.671 124.665 122.820 0.291 0.000 2.371 36 A HA 0.722 5.042 4.320 -0.000 0.000 0.311 36 A C -1.312 176.410 177.584 0.230 0.000 1.068 36 A CA -0.967 51.250 52.037 0.301 0.000 0.744 36 A CB 1.416 20.608 19.000 0.321 0.000 1.239 36 A HN 0.659 nan 8.150 nan 0.000 0.435 37 K N 1.888 122.420 120.400 0.221 0.000 2.293 37 K HA 0.333 4.653 4.320 -0.000 0.000 0.267 37 K C -0.455 176.285 176.600 0.233 0.000 1.010 37 K CA -0.663 55.735 56.287 0.185 0.000 0.875 37 K CB 0.578 33.196 32.500 0.196 0.000 1.106 37 K HN 0.585 nan 8.250 nan 0.000 0.450 38 R N 3.943 124.549 120.500 0.178 0.000 4.164 38 R HA 0.024 4.364 4.340 -0.000 0.000 0.195 38 R C 0.107 176.482 176.300 0.126 0.000 1.712 38 R CA -0.054 56.129 56.100 0.138 0.000 1.457 38 R CB -0.015 30.339 30.300 0.091 0.000 1.387 38 R HN 0.696 nan 8.270 nan 0.000 0.785 39 E N 1.158 121.464 120.200 0.177 0.000 2.265 39 E HA -0.166 4.183 4.350 -0.000 0.000 0.196 39 E C 1.005 177.666 176.600 0.102 0.000 0.996 39 E CA 1.024 57.529 56.400 0.175 0.000 0.832 39 E CB 0.188 30.044 29.700 0.261 0.000 0.756 39 E HN 0.531 nan 8.360 nan 0.000 0.491 40 D N -0.300 120.110 120.400 0.017 0.000 2.350 40 D HA -0.124 4.515 4.640 -0.000 0.000 0.216 40 D C 0.914 177.225 176.300 0.019 0.000 0.968 40 D CA 0.371 54.338 54.000 -0.056 0.000 0.894 40 D CB -0.396 40.169 40.800 -0.391 0.000 0.909 40 D HN 0.091 nan 8.370 nan 0.000 0.520 41 C N 1.653 120.988 119.300 0.059 0.000 2.742 41 C HA 0.204 4.664 4.460 -0.000 0.000 0.283 41 C C 1.714 176.827 174.990 0.204 0.000 1.451 41 C CA -0.617 58.481 59.018 0.134 0.000 1.785 41 C CB -1.208 26.595 27.740 0.105 0.000 2.664 41 C HN 0.368 nan 8.230 nan 0.000 0.544 42 N N 0.768 119.548 118.700 0.134 0.000 2.494 42 N HA -0.029 4.711 4.740 -0.000 0.000 0.182 42 N C 0.236 175.685 175.510 -0.102 0.000 1.076 42 N CA 0.766 53.873 53.050 0.094 0.000 0.908 42 N CB 0.150 38.663 38.487 0.044 0.000 0.967 42 N HN 0.427 nan 8.380 nan 0.000 0.449 43 S N -2.610 112.984 115.700 -0.177 0.000 2.556 43 S HA 0.622 5.092 4.470 -0.000 0.000 0.271 43 S C 0.247 174.581 174.600 -0.443 0.000 1.135 43 S CA -0.429 57.396 58.200 -0.624 0.000 0.858 43 S CB 1.208 64.189 63.200 -0.365 0.000 1.114 43 S HN 0.210 nan 8.310 nan 0.000 0.468 44 G N 1.574 109.983 108.800 -0.652 0.000 3.141 44 G HA2 0.250 4.210 3.960 -0.000 0.000 0.218 44 G HA3 0.250 4.210 3.960 -0.000 0.000 0.218 44 G C 0.013 174.792 174.900 -0.203 0.000 1.170 44 G CA -0.083 44.938 45.100 -0.131 0.000 0.769 44 G HN 0.583 nan 8.290 nan 0.000 0.546 45 L N 1.526 122.594 121.223 -0.258 0.000 2.328 45 L HA 0.428 4.767 4.340 -0.000 0.000 0.280 45 L C 1.077 177.858 176.870 -0.149 0.000 1.111 45 L CA -0.346 54.375 54.840 -0.198 0.000 0.909 45 L CB 0.672 42.606 42.059 -0.209 0.000 1.277 45 L HN 0.202 nan 8.230 nan 0.000 0.433 46 A N 3.163 125.857 122.820 -0.209 0.000 2.640 46 A HA -0.267 4.053 4.320 -0.000 0.000 0.300 46 A C 0.823 178.372 177.584 -0.057 0.000 1.499 46 A CA 1.151 53.052 52.037 -0.226 0.000 0.759 46 A CB -1.946 17.038 19.000 -0.027 0.000 1.048 46 A HN 0.870 nan 8.150 nan 0.000 0.450 47 F N -4.161 115.793 119.950 0.008 0.000 2.571 47 F HA -0.199 4.328 4.527 -0.000 0.000 0.515 47 F C 2.201 178.002 175.800 0.000 0.000 0.532 47 F CA 1.757 59.766 58.000 0.016 0.000 1.158 47 F CB -1.744 37.270 39.000 0.023 0.000 1.848 47 F HN 2.281 nan 8.300 nan 0.000 0.266 48 G N -0.135 108.734 108.800 0.115 0.000 2.594 48 G HA2 0.304 4.264 3.960 -0.000 0.000 0.297 48 G HA3 0.304 4.264 3.960 -0.000 0.000 0.297 48 G C 1.178 176.132 174.900 0.090 0.000 1.273 48 G CA 1.320 46.455 45.100 0.057 0.000 0.974 48 G HN 2.266 nan 8.290 nan 0.000 0.552 49 G N -1.985 106.861 108.800 0.075 0.000 2.331 49 G HA2 0.396 4.356 3.960 -0.000 0.000 0.402 49 G HA3 0.396 4.356 3.960 -0.000 0.000 0.402 49 G C 0.660 175.632 174.900 0.120 0.000 1.275 49 G CA 0.727 45.882 45.100 0.091 0.000 1.003 49 G HN 2.118 nan 8.290 nan 0.000 0.500 50 N N 0.238 119.028 118.700 0.150 0.000 2.137 50 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 50 N C 1.665 177.327 175.510 0.252 0.000 1.017 50 N CA 2.052 55.277 53.050 0.291 0.000 0.859 50 N CB -0.341 38.222 38.487 0.128 0.000 1.002 50 N HN 0.477 nan 8.380 nan 0.000 0.428 51 K N 0.325 120.791 120.400 0.110 0.000 2.152 51 K HA -0.030 4.290 4.320 -0.000 0.000 0.206 51 K C 1.976 178.633 176.600 0.096 0.000 1.048 51 K CA 1.366 57.705 56.287 0.087 0.000 0.933 51 K CB -1.018 31.506 32.500 0.040 0.000 0.721 51 K HN 0.408 nan 8.250 nan 0.000 0.447 52 T N 0.838 115.439 114.554 0.079 0.000 2.821 52 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 52 T C 1.947 176.676 174.700 0.049 0.000 1.046 52 T CA 1.029 63.155 62.100 0.043 0.000 1.139 52 T CB -0.010 68.858 68.868 0.001 0.000 0.871 52 T HN 0.293 nan 8.240 nan 0.000 0.454 53 R N 1.266 121.808 120.500 0.072 0.000 2.075 53 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 53 R C 2.262 178.623 176.300 0.102 0.000 1.126 53 R CA 1.314 57.424 56.100 0.017 0.000 0.963 53 R CB -0.052 30.142 30.300 -0.177 0.000 0.858 53 R HN 0.304 nan 8.270 nan 0.000 0.435 54 K N 0.421 120.931 120.400 0.183 0.000 2.009 54 K HA -0.147 4.173 4.320 -0.000 0.000 0.210 54 K C 2.118 178.810 176.600 0.152 0.000 1.049 54 K CA 1.679 58.081 56.287 0.192 0.000 0.929 54 K CB -0.248 32.353 32.500 0.169 0.000 0.714 54 K HN 0.212 nan 8.250 nan 0.000 0.440 55 L N 1.240 122.523 121.223 0.101 0.000 2.261 55 L HA -0.186 4.154 4.340 -0.000 0.000 0.216 55 L C 2.069 178.972 176.870 0.054 0.000 1.114 55 L CA 1.073 55.951 54.840 0.063 0.000 0.777 55 L CB -0.421 41.662 42.059 0.040 0.000 0.910 55 L HN 0.255 nan 8.230 nan 0.000 0.440 56 E N -0.636 119.598 120.200 0.057 0.000 2.204 56 E HA -0.222 4.127 4.350 -0.000 0.000 0.195 56 E C 1.710 178.249 176.600 -0.101 0.000 0.990 56 E CA 1.276 57.664 56.400 -0.020 0.000 0.821 56 E CB -0.051 29.583 29.700 -0.109 0.000 0.750 56 E HN 0.564 nan 8.360 nan 0.000 0.477 57 Y N -0.612 119.703 120.300 0.026 0.000 2.517 57 Y HA 0.008 4.558 4.550 -0.000 0.000 0.281 57 Y C 1.721 177.636 175.900 0.026 0.000 1.125 57 Y CA 0.177 58.296 58.100 0.031 0.000 1.283 57 Y CB 0.375 38.830 38.460 -0.008 0.000 1.042 57 Y HN -0.013 nan 8.280 nan 0.000 0.547 58 L N -1.005 120.281 121.223 0.106 0.000 2.249 58 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 58 L C 1.980 178.762 176.870 -0.146 0.000 1.090 58 L CA 0.689 55.550 54.840 0.035 0.000 0.802 58 L CB -0.410 41.650 42.059 0.001 0.000 0.947 58 L HN 0.154 nan 8.230 nan 0.000 0.453 59 I N 0.410 120.880 120.570 -0.167 0.000 2.286 59 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 59 I C -0.189 175.760 176.117 -0.281 0.000 1.115 59 I CA 1.523 62.634 61.300 -0.314 0.000 1.392 59 I CB -2.206 35.589 38.000 -0.342 0.000 1.065 59 I HN 0.184 nan 8.210 nan 0.000 0.418 60 P HA -0.201 nan 4.420 nan 0.000 0.216 60 P C 1.701 178.963 177.300 -0.064 0.000 1.153 60 P CA 1.493 64.573 63.100 -0.034 0.000 0.858 60 P CB -0.003 31.731 31.700 0.057 0.000 0.789 61 E N -0.384 119.783 120.200 -0.054 0.000 2.072 61 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 61 E C 1.939 178.449 176.600 -0.150 0.000 0.985 61 E CA 1.158 57.555 56.400 -0.005 0.000 0.801 61 E CB -0.535 29.268 29.700 0.172 0.000 0.750 61 E HN 0.052 nan 8.360 nan 0.000 0.452 62 A N 1.007 123.489 122.820 -0.563 0.000 1.902 62 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 62 A C 2.178 179.605 177.584 -0.262 0.000 1.181 62 A CA 1.184 52.814 52.037 -0.678 0.000 0.623 62 A CB -0.588 17.765 19.000 -1.079 0.000 0.818 62 A HN 0.300 nan 8.150 nan 0.000 0.443 63 L N -0.945 120.135 121.223 -0.238 0.000 2.005 63 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 63 L C 3.138 179.966 176.870 -0.069 0.000 1.072 63 L CA 1.022 55.776 54.840 -0.145 0.000 0.744 63 L CB -0.714 41.256 42.059 -0.149 0.000 0.895 63 L HN 0.410 nan 8.230 nan 0.000 0.433 64 A N -0.214 122.579 122.820 -0.045 0.000 1.927 64 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 64 A C 2.148 179.738 177.584 0.010 0.000 1.185 64 A CA 1.867 53.903 52.037 -0.003 0.000 0.639 64 A CB -0.590 18.423 19.000 0.022 0.000 0.820 64 A HN 0.554 nan 8.150 nan 0.000 0.451 65 Q N -1.749 118.062 119.800 0.018 0.000 2.472 65 Q HA 0.218 4.558 4.340 -0.000 0.000 0.208 65 Q C 1.151 177.168 176.000 0.027 0.000 0.958 65 Q CA 0.361 56.192 55.803 0.046 0.000 0.932 65 Q CB -0.090 28.711 28.738 0.106 0.000 1.007 65 Q HN 0.942 nan 8.270 nan 0.000 0.508 66 G N 0.725 109.524 108.800 -0.001 0.000 2.160 66 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.251 66 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.251 66 G C 0.169 175.068 174.900 -0.002 0.000 1.008 66 G CA -0.022 45.074 45.100 -0.007 0.000 0.724 66 G HN 0.395 nan 8.290 nan 0.000 0.514 67 C N 0.801 120.105 119.300 0.006 0.000 2.689 67 C HA 0.475 4.935 4.460 -0.000 0.000 0.409 67 C C 1.491 176.476 174.990 -0.008 0.000 1.293 67 C CA 0.486 59.519 59.018 0.026 0.000 2.136 67 C CB 1.045 28.838 27.740 0.089 0.000 2.719 67 C HN 0.672 nan 8.230 nan 0.000 0.644 68 D N -0.724 119.676 120.400 -0.001 0.000 2.500 68 D HA 0.058 4.698 4.640 -0.000 0.000 0.217 68 D C -0.102 176.192 176.300 -0.010 0.000 1.159 68 D CA 0.184 54.174 54.000 -0.016 0.000 0.828 68 D CB 0.102 40.893 40.800 -0.015 0.000 1.039 68 D HN 0.520 nan 8.370 nan 0.000 0.512 69 T N 1.082 115.640 114.554 0.008 0.000 2.921 69 T HA 0.471 4.820 4.350 -0.000 0.000 0.297 69 T C -0.350 174.377 174.700 0.045 0.000 1.013 69 T CA -0.620 61.488 62.100 0.012 0.000 0.990 69 T CB 2.070 70.938 68.868 -0.000 0.000 1.023 69 T HN 0.003 nan 8.240 nan 0.000 0.447 70 L N 3.060 124.311 121.223 0.048 0.000 2.289 70 L HA 0.706 5.046 4.340 -0.000 0.000 0.285 70 L C -0.567 176.350 176.870 0.079 0.000 1.049 70 L CA -0.983 53.916 54.840 0.098 0.000 0.804 70 L CB 1.369 43.479 42.059 0.085 0.000 1.195 70 L HN 0.331 nan 8.230 nan 0.000 0.428 71 V N 2.455 122.422 119.914 0.089 0.000 2.487 71 V HA 0.562 4.682 4.120 -0.000 0.000 0.298 71 V C -0.148 176.081 176.094 0.225 0.000 1.028 71 V CA -0.224 62.108 62.300 0.054 0.000 0.860 71 V CB 1.778 33.519 31.823 -0.137 0.000 0.991 71 V HN 0.866 nan 8.190 nan 0.000 0.427 72 S N 3.801 119.685 115.700 0.307 0.000 2.840 72 S HA 0.863 5.333 4.470 -0.000 0.000 0.307 72 S C -1.405 173.447 174.600 0.420 0.000 1.180 72 S CA -0.534 57.930 58.200 0.441 0.000 0.846 72 S CB 1.813 65.147 63.200 0.224 0.000 1.233 72 S HN 0.717 nan 8.310 nan 0.000 0.548 73 I N -0.149 120.531 120.570 0.183 0.000 2.918 73 I HA 0.717 4.887 4.170 -0.000 0.000 0.301 73 I C -0.723 175.342 176.117 -0.086 0.000 1.312 73 I CA -0.064 61.272 61.300 0.060 0.000 1.007 73 I CB 1.853 39.870 38.000 0.028 0.000 1.281 73 I HN 0.903 nan 8.210 nan 0.000 0.440 74 G N 3.237 111.819 108.800 -0.363 0.000 2.349 74 G HA2 0.494 4.454 3.960 -0.000 0.000 0.294 74 G HA3 0.494 4.454 3.960 -0.000 0.000 0.294 74 G C -0.822 173.364 174.900 -1.190 0.000 1.380 74 G CA -0.176 44.466 45.100 -0.764 0.000 0.811 74 G HN 0.931 nan 8.290 nan 0.000 0.519 75 G N -0.998 107.117 108.800 -1.142 0.000 2.653 75 G HA2 0.430 4.390 3.960 -0.000 0.000 0.265 75 G HA3 0.430 4.390 3.960 -0.000 0.000 0.265 75 G C 1.277 175.984 174.900 -0.322 0.000 1.237 75 G CA -0.257 44.427 45.100 -0.692 0.000 0.946 75 G HN 0.484 nan 8.290 nan 0.000 0.522 76 I N -0.506 119.939 120.570 -0.208 0.000 2.151 76 I HA -0.127 4.043 4.170 -0.000 0.000 0.243 76 I C 2.190 178.130 176.117 -0.295 0.000 1.080 76 I CA 1.384 62.511 61.300 -0.288 0.000 1.339 76 I CB -0.821 36.888 38.000 -0.487 0.000 1.039 76 I HN 0.313 nan 8.210 nan 0.000 0.409 77 Q N 0.754 120.414 119.800 -0.233 0.000 2.217 77 Q HA 0.143 4.483 4.340 -0.000 0.000 0.226 77 Q C 0.520 176.557 176.000 0.062 0.000 0.875 77 Q CA -0.132 55.617 55.803 -0.092 0.000 0.974 77 Q CB 0.089 28.819 28.738 -0.013 0.000 1.079 77 Q HN 0.320 nan 8.270 nan 0.000 0.463 78 S N 1.009 116.727 115.700 0.031 0.000 2.563 78 S HA 0.020 4.489 4.470 -0.000 0.000 0.294 78 S C 1.145 175.801 174.600 0.092 0.000 1.279 78 S CA -0.109 58.146 58.200 0.091 0.000 1.069 78 S CB 0.434 63.618 63.200 -0.026 0.000 0.828 78 S HN 0.291 nan 8.310 nan 0.000 0.497 79 N N 3.304 122.080 118.700 0.128 0.000 2.290 79 N HA -0.090 4.649 4.740 -0.000 0.000 0.179 79 N C 1.754 177.299 175.510 0.058 0.000 1.016 79 N CA 1.041 54.144 53.050 0.089 0.000 0.871 79 N CB -0.428 38.099 38.487 0.068 0.000 0.987 79 N HN 0.843 nan 8.380 nan 0.000 0.431 80 Q N 1.467 121.295 119.800 0.046 0.000 2.030 80 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 80 Q C 1.871 177.897 176.000 0.044 0.000 0.986 80 Q CA 2.793 58.620 55.803 0.039 0.000 0.843 80 Q CB -0.681 28.082 28.738 0.041 0.000 0.904 80 Q HN 0.427 nan 8.270 nan 0.000 0.420 81 T N -1.743 112.831 114.554 0.034 0.000 2.915 81 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 81 T C 1.830 176.552 174.700 0.035 0.000 1.071 81 T CA 1.079 63.197 62.100 0.031 0.000 1.132 81 T CB -0.302 68.566 68.868 0.001 0.000 0.878 81 T HN 0.294 nan 8.240 nan 0.000 0.479 82 R N 1.168 121.693 120.500 0.041 0.000 2.093 82 R HA 0.019 4.359 4.340 -0.000 0.000 0.224 82 R C 2.370 178.700 176.300 0.051 0.000 1.101 82 R CA 1.268 57.398 56.100 0.050 0.000 0.979 82 R CB -0.341 30.002 30.300 0.070 0.000 0.877 82 R HN 0.557 nan 8.270 nan 0.000 0.441 83 Q N -0.078 119.753 119.800 0.052 0.000 2.119 83 Q HA -0.064 4.276 4.340 -0.000 0.000 0.201 83 Q C 2.156 178.176 176.000 0.033 0.000 0.972 83 Q CA 1.470 57.297 55.803 0.040 0.000 0.847 83 Q CB 0.091 28.854 28.738 0.042 0.000 0.903 83 Q HN 0.124 nan 8.270 nan 0.000 0.433 84 V N 0.911 120.851 119.914 0.043 0.000 2.407 84 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 84 V C 2.207 178.325 176.094 0.039 0.000 1.055 84 V CA 1.805 64.133 62.300 0.047 0.000 1.049 84 V CB -0.867 30.997 31.823 0.069 0.000 0.662 84 V HN 0.404 nan 8.190 nan 0.000 0.455 85 A N -0.210 122.633 122.820 0.037 0.000 1.969 85 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 85 A C 2.372 179.972 177.584 0.026 0.000 1.169 85 A CA 1.908 53.963 52.037 0.031 0.000 0.635 85 A CB -0.568 18.449 19.000 0.029 0.000 0.810 85 A HN 0.557 nan 8.150 nan 0.000 0.445 86 A N -0.765 122.068 122.820 0.023 0.000 1.930 86 A HA 0.115 4.435 4.320 -0.000 0.000 0.215 86 A C 2.176 179.779 177.584 0.031 0.000 1.176 86 A CA 1.466 53.511 52.037 0.015 0.000 0.632 86 A CB -0.697 18.298 19.000 -0.009 0.000 0.819 86 A HN 0.319 nan 8.150 nan 0.000 0.445 87 V N -0.054 119.875 119.914 0.025 0.000 2.358 87 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 87 V C 3.041 179.164 176.094 0.047 0.000 1.047 87 V CA 1.788 64.113 62.300 0.042 0.000 1.035 87 V CB -1.115 30.715 31.823 0.012 0.000 0.658 87 V HN 0.602 nan 8.190 nan 0.000 0.452 88 A N 0.207 123.040 122.820 0.022 0.000 1.851 88 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 88 A C 2.475 180.063 177.584 0.007 0.000 1.195 88 A CA 2.346 54.385 52.037 0.002 0.000 0.622 88 A CB -1.051 17.955 19.000 0.009 0.000 0.831 88 A HN 0.572 nan 8.150 nan 0.000 0.444 89 A N -0.795 122.040 122.820 0.026 0.000 1.873 89 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 89 A C 2.067 179.674 177.584 0.038 0.000 1.193 89 A CA 2.501 54.553 52.037 0.026 0.000 0.629 89 A CB -1.114 17.905 19.000 0.032 0.000 0.826 89 A HN 0.836 nan 8.150 nan 0.000 0.447 90 H N -0.208 118.848 119.070 -0.024 0.000 2.352 90 H HA -0.008 4.548 4.556 -0.000 0.000 0.299 90 H C 1.580 176.898 175.328 -0.016 0.000 1.097 90 H CA 1.993 58.032 56.048 -0.016 0.000 1.311 90 H CB -0.256 29.498 29.762 -0.013 0.000 1.377 90 H HN 0.375 nan 8.280 nan 0.000 0.504 91 L N -0.993 120.169 121.223 -0.102 0.000 2.478 91 L HA 0.127 4.466 4.340 -0.000 0.000 0.223 91 L C 1.673 178.457 176.870 -0.144 0.000 1.140 91 L CA 0.619 55.349 54.840 -0.183 0.000 0.842 91 L CB -0.037 41.916 42.059 -0.177 0.000 0.953 91 L HN 0.684 nan 8.230 nan 0.000 0.452 92 G N 0.061 108.802 108.800 -0.097 0.000 2.132 92 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.234 92 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.234 92 G C 0.163 175.030 174.900 -0.055 0.000 0.989 92 G CA -0.046 45.011 45.100 -0.071 0.000 0.676 92 G HN 0.229 nan 8.290 nan 0.000 0.522 93 M N -0.043 119.525 119.600 -0.053 0.000 2.478 93 M HA 0.451 4.931 4.480 -0.000 0.000 0.327 93 M C 0.781 177.069 176.300 -0.020 0.000 1.187 93 M CA -0.609 54.667 55.300 -0.040 0.000 1.022 93 M CB 1.408 33.978 32.600 -0.050 0.000 1.629 93 M HN 0.006 nan 8.290 nan 0.000 0.461 94 K N 0.448 120.840 120.400 -0.014 0.000 2.180 94 K HA 0.380 4.700 4.320 -0.000 0.000 0.251 94 K C -0.824 175.778 176.600 0.003 0.000 1.014 94 K CA -0.301 55.983 56.287 -0.006 0.000 0.913 94 K CB 1.066 33.562 32.500 -0.007 0.000 1.008 94 K HN 0.703 nan 8.250 nan 0.000 0.490 95 C N 1.674 120.979 119.300 0.008 0.000 2.551 95 C HA 0.485 4.945 4.460 -0.000 0.000 0.332 95 C C -1.264 173.737 174.990 0.017 0.000 1.139 95 C CA -0.546 58.483 59.018 0.018 0.000 1.328 95 C CB 0.615 28.368 27.740 0.023 0.000 1.903 95 C HN 0.477 nan 8.230 nan 0.000 0.459 96 V N 7.128 127.055 119.914 0.021 0.000 2.487 96 V HA 0.559 4.679 4.120 -0.000 0.000 0.298 96 V C -0.443 175.678 176.094 0.046 0.000 1.028 96 V CA -0.364 61.946 62.300 0.018 0.000 0.860 96 V CB 1.624 33.442 31.823 -0.008 0.000 0.991 96 V HN 0.773 nan 8.190 nan 0.000 0.427 97 L N 5.140 126.390 121.223 0.046 0.000 2.349 97 L HA 0.585 4.925 4.340 -0.000 0.000 0.278 97 L C -0.639 176.267 176.870 0.060 0.000 0.996 97 L CA -0.815 54.063 54.840 0.064 0.000 0.825 97 L CB 2.177 44.257 42.059 0.035 0.000 1.243 97 L HN 0.344 nan 8.230 nan 0.000 0.412 98 V N 3.760 123.739 119.914 0.108 0.000 2.368 98 V HA 0.251 4.371 4.120 -0.000 0.000 0.266 98 V C -0.089 176.001 176.094 -0.006 0.000 1.045 98 V CA -0.535 61.822 62.300 0.095 0.000 0.899 98 V CB 1.029 32.985 31.823 0.221 0.000 1.006 98 V HN 0.676 nan 8.190 nan 0.000 0.470 99 Q N 4.677 124.444 119.800 -0.056 0.000 2.322 99 Q HA 0.610 4.950 4.340 -0.000 0.000 0.265 99 Q C -0.806 175.103 176.000 -0.151 0.000 0.985 99 Q CA -0.400 55.304 55.803 -0.165 0.000 0.849 99 Q CB 2.816 31.473 28.738 -0.135 0.000 1.274 99 Q HN 0.723 nan 8.270 nan 0.000 0.449 100 E N 1.392 121.416 120.200 -0.292 0.000 2.299 100 E HA 0.285 4.634 4.350 -0.000 0.000 0.265 100 E C -0.764 175.745 176.600 -0.151 0.000 0.911 100 E CA -0.940 55.381 56.400 -0.131 0.000 0.789 100 E CB 1.421 31.151 29.700 0.050 0.000 1.246 100 E HN 0.258 nan 8.360 nan 0.000 0.427 101 N N 1.641 120.393 118.700 0.087 0.000 2.439 101 N HA 0.041 4.781 4.740 -0.000 0.000 0.243 101 N C -0.619 175.123 175.510 0.386 0.000 1.088 101 N CA -0.081 53.090 53.050 0.201 0.000 0.940 101 N CB 0.261 38.881 38.487 0.221 0.000 1.180 101 N HN 0.522 nan 8.380 nan 0.000 0.505 102 W N 3.020 124.451 121.300 0.219 0.000 3.290 102 W HA 0.235 4.895 4.660 -0.000 0.000 0.287 102 W C -0.195 176.500 176.519 0.293 0.000 1.288 102 W CA -0.189 57.291 57.345 0.225 0.000 1.725 102 W CB -0.307 29.294 29.460 0.235 0.000 1.103 102 W HN 0.133 nan 8.180 nan 0.000 0.670 103 V N 1.468 121.659 119.914 0.460 0.000 2.680 103 V HA 0.287 4.407 4.120 -0.000 0.000 0.309 103 V C 0.118 176.339 176.094 0.212 0.000 1.052 103 V CA -1.132 61.353 62.300 0.308 0.000 0.908 103 V CB 1.969 33.924 31.823 0.221 0.000 1.001 103 V HN -0.164 nan 8.190 nan 0.000 0.431 104 N N 3.466 122.260 118.700 0.156 0.000 2.807 104 N HA 0.318 5.057 4.740 -0.000 0.000 0.259 104 N C -1.196 174.394 175.510 0.133 0.000 1.149 104 N CA 0.194 53.312 53.050 0.113 0.000 1.042 104 N CB 0.216 38.754 38.487 0.085 0.000 1.367 104 N HN 0.750 nan 8.380 nan 0.000 0.516 105 Y N -0.237 119.989 120.300 -0.124 0.000 2.592 105 Y HA 0.354 4.903 4.550 -0.000 0.000 0.334 105 Y C -0.825 174.868 175.900 -0.345 0.000 1.136 105 Y CA -1.110 56.832 58.100 -0.264 0.000 1.042 105 Y CB 1.284 39.512 38.460 -0.387 0.000 1.325 105 Y HN 0.217 nan 8.280 nan 0.000 0.457 106 S N 1.632 116.829 115.700 -0.839 0.000 2.686 106 S HA 0.183 4.653 4.470 -0.000 0.000 0.223 106 S C -1.162 173.073 174.600 -0.609 0.000 0.885 106 S CA -0.643 57.215 58.200 -0.569 0.000 1.115 106 S CB -0.345 62.680 63.200 -0.291 0.000 1.459 106 S HN 0.681 nan 8.310 nan 0.000 0.444 107 D N 1.901 121.747 120.400 -0.923 0.000 2.472 107 D HA 0.489 5.128 4.640 -0.000 0.000 0.237 107 D C 1.506 177.691 176.300 -0.190 0.000 1.141 107 D CA 0.584 54.264 54.000 -0.533 0.000 0.875 107 D CB 0.965 41.506 40.800 -0.432 0.000 1.192 107 D HN 0.346 nan 8.370 nan 0.000 0.450 108 A N 2.912 125.655 122.820 -0.129 0.000 1.986 108 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 108 A C 1.726 179.315 177.584 0.009 0.000 1.171 108 A CA 1.997 54.002 52.037 -0.053 0.000 0.640 108 A CB -0.595 18.378 19.000 -0.046 0.000 0.811 108 A HN 0.869 nan 8.150 nan 0.000 0.451 109 V N -5.022 114.919 119.914 0.044 0.000 3.085 109 V HA 0.275 4.395 4.120 -0.000 0.000 0.345 109 V C 1.398 177.562 176.094 0.118 0.000 1.397 109 V CA 0.048 62.389 62.300 0.069 0.000 1.165 109 V CB -1.170 30.691 31.823 0.064 0.000 1.153 109 V HN 0.357 nan 8.190 nan 0.000 0.495 110 Y N 3.842 124.126 120.300 -0.028 0.000 2.193 110 Y HA -0.192 4.358 4.550 -0.000 0.000 0.285 110 Y C 1.934 177.840 175.900 0.010 0.000 1.166 110 Y CA 2.311 60.406 58.100 -0.008 0.000 1.181 110 Y CB 0.081 38.528 38.460 -0.023 0.000 0.976 110 Y HN 0.667 nan 8.280 nan 0.000 0.520 111 D N -1.527 118.866 120.400 -0.012 0.000 2.388 111 D HA 0.077 4.717 4.640 -0.000 0.000 0.221 111 D C 1.082 177.355 176.300 -0.046 0.000 1.133 111 D CA 0.078 54.021 54.000 -0.095 0.000 0.831 111 D CB -0.294 40.485 40.800 -0.036 0.000 0.962 111 D HN 0.382 nan 8.370 nan 0.000 0.502 112 R N -0.128 120.362 120.500 -0.016 0.000 2.541 112 R HA 0.222 4.562 4.340 -0.000 0.000 0.332 112 R C 0.413 176.722 176.300 0.014 0.000 0.951 112 R CA 0.007 56.109 56.100 0.003 0.000 1.136 112 R CB 1.671 31.981 30.300 0.018 0.000 1.449 112 R HN 0.162 nan 8.270 nan 0.000 0.531 113 V N -3.827 116.096 119.914 0.014 0.000 3.145 113 V HA 0.873 4.993 4.120 -0.000 0.000 0.311 113 V C 0.863 176.974 176.094 0.028 0.000 1.238 113 V CA -0.196 62.124 62.300 0.034 0.000 1.066 113 V CB 0.902 32.759 31.823 0.058 0.000 1.144 113 V HN 0.294 nan 8.190 nan 0.000 0.465 114 G N 1.018 109.845 108.800 0.046 0.000 2.611 114 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.301 114 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.301 114 G C 0.682 175.612 174.900 0.049 0.000 1.233 114 G CA 1.008 46.137 45.100 0.047 0.000 0.993 114 G HN 1.050 nan 8.290 nan 0.000 0.553 115 N N 0.102 118.827 118.700 0.041 0.000 2.084 115 N HA -0.052 4.688 4.740 -0.000 0.000 0.190 115 N C 2.401 177.924 175.510 0.022 0.000 1.030 115 N CA 1.563 54.641 53.050 0.047 0.000 0.849 115 N CB -0.244 38.272 38.487 0.047 0.000 1.012 115 N HN 0.552 nan 8.380 nan 0.000 0.423 116 I N 1.332 121.890 120.570 -0.021 0.000 2.394 116 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 116 I C 2.576 178.689 176.117 -0.007 0.000 1.136 116 I CA 1.005 62.285 61.300 -0.033 0.000 1.425 116 I CB -0.016 37.933 38.000 -0.086 0.000 1.079 116 I HN 0.205 nan 8.210 nan 0.000 0.425 117 Q N 0.595 120.399 119.800 0.006 0.000 2.050 117 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 117 Q C 2.319 178.339 176.000 0.034 0.000 0.980 117 Q CA 1.966 57.782 55.803 0.021 0.000 0.840 117 Q CB -0.122 28.636 28.738 0.033 0.000 0.898 117 Q HN 0.490 nan 8.270 nan 0.000 0.424 118 M N -0.009 119.623 119.600 0.053 0.000 2.108 118 M HA -0.185 4.295 4.480 -0.000 0.000 0.261 118 M C 2.382 178.707 176.300 0.042 0.000 1.066 118 M CA 1.629 56.968 55.300 0.064 0.000 1.107 118 M CB -0.128 32.536 32.600 0.106 0.000 1.356 118 M HN 0.184 nan 8.290 nan 0.000 0.406 119 S N 0.002 115.723 115.700 0.034 0.000 2.370 119 S HA -0.130 4.339 4.470 -0.000 0.000 0.226 119 S C 1.815 176.425 174.600 0.018 0.000 1.033 119 S CA 1.203 59.417 58.200 0.024 0.000 1.011 119 S CB -0.337 62.872 63.200 0.015 0.000 0.852 119 S HN 0.436 nan 8.310 nan 0.000 0.457 120 R N 0.459 120.968 120.500 0.014 0.000 2.092 120 R HA 0.080 4.419 4.340 -0.000 0.000 0.231 120 R C 2.185 178.494 176.300 0.014 0.000 1.119 120 R CA 1.138 57.244 56.100 0.012 0.000 0.970 120 R CB -0.445 29.860 30.300 0.009 0.000 0.864 120 R HN 0.416 nan 8.270 nan 0.000 0.440 121 I N 0.946 121.527 120.570 0.019 0.000 2.315 121 I HA -0.232 3.937 4.170 -0.000 0.000 0.248 121 I C 1.835 177.962 176.117 0.015 0.000 1.117 121 I CA 1.104 62.415 61.300 0.018 0.000 1.404 121 I CB -0.158 37.857 38.000 0.024 0.000 1.071 121 I HN 0.124 nan 8.210 nan 0.000 0.419 122 L N 0.757 121.990 121.223 0.017 0.000 2.622 122 L HA 0.023 4.363 4.340 -0.000 0.000 0.233 122 L C 1.591 178.469 176.870 0.013 0.000 1.156 122 L CA 0.747 55.596 54.840 0.015 0.000 0.866 122 L CB -0.588 41.481 42.059 0.018 0.000 0.980 122 L HN 0.540 nan 8.230 nan 0.000 0.448 123 G N -0.706 108.101 108.800 0.012 0.000 2.176 123 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.253 123 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.253 123 G C 0.416 175.322 174.900 0.009 0.000 0.979 123 G CA -0.034 45.072 45.100 0.009 0.000 0.641 123 G HN 0.520 nan 8.290 nan 0.000 0.530 124 A N -0.065 122.762 122.820 0.012 0.000 2.386 124 A HA 0.530 4.850 4.320 -0.000 0.000 0.248 124 A C 0.292 177.882 177.584 0.010 0.000 1.082 124 A CA 0.680 52.725 52.037 0.013 0.000 0.789 124 A CB 0.432 19.443 19.000 0.018 0.000 1.025 124 A HN 0.574 nan 8.150 nan 0.000 0.490 125 D N 1.442 121.847 120.400 0.009 0.000 2.428 125 D HA 0.359 4.998 4.640 -0.000 0.000 0.221 125 D C -0.810 175.496 176.300 0.009 0.000 1.123 125 D CA -0.040 53.964 54.000 0.007 0.000 0.869 125 D CB 0.505 41.308 40.800 0.004 0.000 1.032 125 D HN 0.100 nan 8.370 nan 0.000 0.506 126 V N 6.073 125.990 119.914 0.005 0.000 2.353 126 V HA 0.293 4.413 4.120 -0.000 0.000 0.264 126 V C 0.627 176.722 176.094 0.002 0.000 1.049 126 V CA -0.440 61.861 62.300 0.001 0.000 0.896 126 V CB 0.405 32.224 31.823 -0.007 0.000 1.025 126 V HN 0.381 nan 8.190 nan 0.000 0.475 127 R N 5.644 126.148 120.500 0.007 0.000 2.215 127 R HA 0.578 4.918 4.340 -0.000 0.000 0.336 127 R C -0.951 175.354 176.300 0.008 0.000 0.996 127 R CA -0.483 55.624 56.100 0.011 0.000 0.847 127 R CB 1.146 31.459 30.300 0.021 0.000 1.127 127 R HN 0.575 nan 8.270 nan 0.000 0.465 128 L N 3.734 124.960 121.223 0.005 0.000 2.325 128 L HA 0.442 4.782 4.340 -0.000 0.000 0.279 128 L C 0.584 177.467 176.870 0.021 0.000 1.054 128 L CA -0.859 53.983 54.840 0.003 0.000 0.804 128 L CB 1.462 43.521 42.059 -0.000 0.000 1.200 128 L HN 0.382 nan 8.230 nan 0.000 0.436 140 S N 4.000 119.783 115.700 0.138 0.000 2.433 140 S HA -0.253 4.217 4.470 -0.000 0.000 0.270 140 S C 1.564 176.300 174.600 0.226 0.000 1.068 140 S CA 2.216 60.518 58.200 0.170 0.000 1.375 140 S CB -0.516 62.803 63.200 0.198 0.000 1.255 140 S HN 0.654 nan 8.310 nan 0.000 0.442 141 W N 1.725 123.057 121.300 0.053 0.000 2.285 141 W HA -0.275 4.385 4.660 -0.000 0.000 0.333 141 W C 2.475 179.011 176.519 0.029 0.000 1.290 141 W CA 2.236 59.608 57.345 0.045 0.000 1.234 141 W CB -0.943 28.549 29.460 0.053 0.000 1.154 141 W HN 0.627 nan 8.180 nan 0.000 0.463 142 E N 0.254 120.514 120.200 0.100 0.000 2.086 142 E HA -0.313 4.037 4.350 -0.000 0.000 0.200 142 E C 1.617 178.164 176.600 -0.089 0.000 1.012 142 E CA 2.335 58.696 56.400 -0.065 0.000 0.812 142 E CB -0.362 29.362 29.700 0.039 0.000 0.743 142 E HN 0.206 nan 8.360 nan 0.000 0.453 143 D N -0.085 120.304 120.400 -0.017 0.000 2.106 143 D HA -0.206 4.434 4.640 -0.000 0.000 0.191 143 D C 1.792 178.056 176.300 -0.060 0.000 0.997 143 D CA 1.690 55.677 54.000 -0.022 0.000 0.834 143 D CB -0.454 40.355 40.800 0.014 0.000 0.956 143 D HN 0.327 nan 8.370 nan 0.000 0.448 144 A N 0.501 123.277 122.820 -0.073 0.000 1.859 144 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 144 A C 2.375 179.854 177.584 -0.175 0.000 1.198 144 A CA 1.429 53.404 52.037 -0.104 0.000 0.629 144 A CB -1.040 17.903 19.000 -0.096 0.000 0.830 144 A HN 0.252 nan 8.150 nan 0.000 0.446 145 L N -0.862 120.178 121.223 -0.305 0.000 2.043 145 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 145 L C 3.191 179.957 176.870 -0.174 0.000 1.075 145 L CA 2.016 56.671 54.840 -0.309 0.000 0.752 145 L CB -1.051 40.738 42.059 -0.449 0.000 0.891 145 L HN 0.659 nan 8.230 nan 0.000 0.432 146 E N 0.452 120.570 120.200 -0.136 0.000 2.031 146 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 146 E C 2.241 178.802 176.600 -0.064 0.000 0.994 146 E CA 1.754 58.105 56.400 -0.083 0.000 0.800 146 E CB -1.089 28.575 29.700 -0.060 0.000 0.752 146 E HN 0.679 nan 8.360 nan 0.000 0.447 147 S N 0.196 115.860 115.700 -0.060 0.000 2.402 147 S HA -0.174 4.296 4.470 -0.000 0.000 0.233 147 S C 2.225 176.800 174.600 -0.043 0.000 1.030 147 S CA 1.594 59.768 58.200 -0.042 0.000 1.003 147 S CB -0.624 62.554 63.200 -0.036 0.000 0.813 147 S HN 0.407 nan 8.310 nan 0.000 0.477 148 V N 2.685 122.564 119.914 -0.058 0.000 2.358 148 V HA -0.129 3.990 4.120 -0.000 0.000 0.246 148 V C 2.966 179.037 176.094 -0.039 0.000 1.047 148 V CA 1.951 64.222 62.300 -0.048 0.000 1.035 148 V CB -0.759 31.027 31.823 -0.061 0.000 0.658 148 V HN 0.507 nan 8.190 nan 0.000 0.452 149 R N 0.736 121.210 120.500 -0.045 0.000 2.073 149 R HA -0.111 4.228 4.340 -0.000 0.000 0.234 149 R C 2.429 178.714 176.300 -0.025 0.000 1.134 149 R CA 1.531 57.611 56.100 -0.033 0.000 0.952 149 R CB -0.824 29.454 30.300 -0.037 0.000 0.850 149 R HN 0.501 nan 8.270 nan 0.000 0.433 150 A N 1.454 124.258 122.820 -0.027 0.000 2.076 150 A HA -0.078 4.242 4.320 -0.000 0.000 0.220 150 A C 2.214 179.788 177.584 -0.017 0.000 1.160 150 A CA 1.672 53.697 52.037 -0.020 0.000 0.653 150 A CB -0.370 18.618 19.000 -0.020 0.000 0.801 150 A HN 0.413 nan 8.150 nan 0.000 0.455 151 A N -1.960 120.848 122.820 -0.018 0.000 2.218 151 A HA 0.433 4.753 4.320 -0.000 0.000 0.209 151 A C 1.614 179.190 177.584 -0.013 0.000 1.168 151 A CA 1.100 53.128 52.037 -0.015 0.000 0.804 151 A CB -0.688 18.303 19.000 -0.016 0.000 0.834 151 A HN 1.891 nan 8.150 nan 0.000 0.482 152 G N -1.782 107.010 108.800 -0.014 0.000 2.164 152 G HA2 0.145 4.105 3.960 -0.000 0.000 0.212 152 G HA3 0.145 4.105 3.960 -0.000 0.000 0.212 152 G C 0.413 175.306 174.900 -0.012 0.000 1.031 152 G CA 0.163 45.256 45.100 -0.012 0.000 0.730 152 G HN 1.381 nan 8.290 nan 0.000 0.501 153 G N -0.949 107.842 108.800 -0.015 0.000 2.600 153 G HA2 0.702 4.662 3.960 -0.000 0.000 0.303 153 G HA3 0.702 4.662 3.960 -0.000 0.000 0.303 153 G C -0.682 174.211 174.900 -0.012 0.000 1.253 153 G CA -0.526 44.567 45.100 -0.013 0.000 0.974 153 G HN 0.470 nan 8.290 nan 0.000 0.483 154 K N 1.602 122.000 120.400 -0.004 0.000 2.449 154 K HA 0.415 4.735 4.320 -0.000 0.000 0.257 154 K C -2.544 174.067 176.600 0.018 0.000 0.989 154 K CA -1.890 54.400 56.287 0.005 0.000 0.916 154 K CB 2.247 34.756 32.500 0.016 0.000 1.136 154 K HN 0.264 nan 8.250 nan 0.000 0.439 155 P HA 0.031 nan 4.420 nan 0.000 0.284 155 P C -1.479 175.862 177.300 0.068 0.000 1.253 155 P CA -0.385 62.721 63.100 0.009 0.000 0.800 155 P CB 0.643 32.301 31.700 -0.070 0.000 0.961 156 Y N 2.671 122.959 120.300 -0.021 0.000 2.369 156 Y HA 0.501 5.051 4.550 -0.000 0.000 0.337 156 Y C -0.189 175.738 175.900 0.045 0.000 0.961 156 Y CA -0.833 57.280 58.100 0.022 0.000 1.186 156 Y CB 0.727 39.201 38.460 0.024 0.000 1.139 156 Y HN 0.492 nan 8.280 nan 0.000 0.494 157 A N 7.811 130.454 122.820 -0.295 0.000 2.404 157 A HA 0.480 4.800 4.320 -0.000 0.000 0.273 157 A C -0.589 177.027 177.584 0.053 0.000 1.144 157 A CA -0.230 51.750 52.037 -0.096 0.000 0.806 157 A CB -0.453 18.524 19.000 -0.038 0.000 1.080 157 A HN 0.779 nan 8.150 nan 0.000 0.509 158 I N 5.800 126.595 120.570 0.375 0.000 2.437 158 I HA 0.261 4.431 4.170 -0.000 0.000 0.279 158 I C -2.094 174.193 176.117 0.284 0.000 1.028 158 I CA -2.102 59.372 61.300 0.290 0.000 1.142 158 I CB 1.850 39.986 38.000 0.227 0.000 1.266 158 I HN 0.519 nan 8.210 nan 0.000 0.461 159 P HA 0.008 nan 4.420 nan 0.000 0.270 159 P C -0.071 177.147 177.300 -0.136 0.000 1.227 159 P CA -0.265 62.714 63.100 -0.202 0.000 0.788 159 P CB 0.712 32.362 31.700 -0.084 0.000 0.926 160 A N 1.081 123.793 122.820 -0.181 0.000 2.584 160 A HA 0.305 4.625 4.320 -0.000 0.000 0.239 160 A C 1.652 179.241 177.584 0.007 0.000 1.043 160 A CA 0.812 52.848 52.037 -0.000 0.000 0.756 160 A CB -1.741 17.315 19.000 0.093 0.000 0.963 160 A HN 0.910 nan 8.150 nan 0.000 0.511 161 G N 1.110 109.933 108.800 0.038 0.000 2.200 161 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.268 161 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.268 161 G C 1.045 175.947 174.900 0.003 0.000 0.986 161 G CA 0.791 45.896 45.100 0.009 0.000 0.677 161 G HN 2.084 nan 8.290 nan 0.000 0.532 162 C N -2.022 117.289 119.300 0.018 0.000 5.004 162 C HA -0.287 4.173 4.460 -0.000 0.000 0.279 162 C C 2.758 177.774 174.990 0.044 0.000 1.815 162 C CA 1.657 60.692 59.018 0.029 0.000 1.785 162 C CB -2.159 25.597 27.740 0.026 0.000 2.284 162 C HN 0.843 nan 8.230 nan 0.000 0.590 163 S N -0.388 115.319 115.700 0.011 0.000 2.368 163 S HA -0.148 4.321 4.470 -0.000 0.000 0.225 163 S C 0.669 175.277 174.600 0.014 0.000 1.030 163 S CA 1.816 60.015 58.200 -0.002 0.000 0.999 163 S CB -0.137 63.039 63.200 -0.041 0.000 0.844 163 S HN 0.746 nan 8.310 nan 0.000 0.459 164 D N 1.028 121.434 120.400 0.010 0.000 3.168 164 D HA 0.182 4.822 4.640 -0.000 0.000 0.255 164 D C -0.242 176.087 176.300 0.049 0.000 1.314 164 D CA 0.109 54.110 54.000 0.001 0.000 0.900 164 D CB 0.006 40.781 40.800 -0.043 0.000 1.072 164 D HN 0.263 nan 8.370 nan 0.000 0.487 165 H N -0.533 118.528 119.070 -0.015 0.000 2.690 165 H HA 0.257 4.813 4.556 -0.000 0.000 0.368 165 H C -1.986 173.343 175.328 0.002 0.000 1.150 165 H CA -2.061 53.989 56.048 0.005 0.000 1.174 165 H CB 2.393 32.172 29.762 0.028 0.000 1.684 165 H HN -0.109 nan 8.280 nan 0.000 0.538 166 P HA -0.066 nan 4.420 nan 0.000 0.218 166 P C 1.308 178.669 177.300 0.102 0.000 1.148 166 P CA 1.098 64.182 63.100 -0.027 0.000 0.822 166 P CB 0.388 32.033 31.700 -0.092 0.000 0.784 167 L N -2.389 119.072 121.223 0.397 0.000 2.554 167 L HA 0.206 4.546 4.340 -0.000 0.000 0.225 167 L C 2.398 179.316 176.870 0.079 0.000 1.104 167 L CA 0.562 55.512 54.840 0.184 0.000 0.866 167 L CB -1.064 41.155 42.059 0.267 0.000 1.047 167 L HN 0.005 nan 8.230 nan 0.000 0.468 168 G N 0.501 109.393 108.800 0.153 0.000 2.499 168 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.221 168 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.221 168 G C 1.426 176.339 174.900 0.022 0.000 1.109 168 G CA 0.855 45.996 45.100 0.068 0.000 0.749 168 G HN 0.496 nan 8.290 nan 0.000 0.568 169 G N -0.114 108.669 108.800 -0.028 0.000 2.986 169 G HA2 0.213 4.173 3.960 -0.000 0.000 0.213 169 G HA3 0.213 4.173 3.960 -0.000 0.000 0.213 169 G C 1.583 176.410 174.900 -0.122 0.000 1.156 169 G CA -0.081 44.989 45.100 -0.049 0.000 0.763 169 G HN 0.401 nan 8.290 nan 0.000 0.547 170 L N 0.833 121.896 121.223 -0.266 0.000 2.027 170 L HA 0.032 4.372 4.340 -0.000 0.000 0.206 170 L C 3.137 179.680 176.870 -0.546 0.000 1.074 170 L CA 1.128 55.631 54.840 -0.562 0.000 0.745 170 L CB -0.784 40.679 42.059 -0.992 0.000 0.898 170 L HN 0.274 nan 8.230 nan 0.000 0.433 171 G N 0.289 108.912 108.800 -0.295 0.000 2.574 171 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.220 171 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.220 171 G C 1.282 176.059 174.900 -0.205 0.000 1.173 171 G CA 1.039 46.091 45.100 -0.079 0.000 0.772 171 G HN 0.264 nan 8.290 nan 0.000 0.585 172 F N 0.004 119.913 119.950 -0.069 0.000 2.780 172 F HA 0.190 4.717 4.527 -0.000 0.000 0.299 172 F C 2.471 178.246 175.800 -0.043 0.000 1.146 172 F CA -0.177 57.802 58.000 -0.035 0.000 1.428 172 F CB 0.242 39.157 39.000 -0.141 0.000 1.115 172 F HN -0.025 nan 8.300 nan 0.000 0.583 173 V N -0.358 119.534 119.914 -0.037 0.000 2.379 173 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 173 V C 2.641 178.672 176.094 -0.106 0.000 1.044 173 V CA 2.042 64.287 62.300 -0.092 0.000 1.036 173 V CB -1.211 30.527 31.823 -0.142 0.000 0.664 173 V HN 0.422 nan 8.190 nan 0.000 0.453 174 G N -0.820 107.912 108.800 -0.113 0.000 2.432 174 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.219 174 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.219 174 G C 1.544 176.399 174.900 -0.075 0.000 1.135 174 G CA 0.937 45.999 45.100 -0.063 0.000 0.767 174 G HN 0.511 nan 8.290 nan 0.000 0.550 175 F N 2.447 122.238 119.950 -0.267 0.000 2.126 175 F HA 0.031 4.558 4.527 -0.000 0.000 0.299 175 F C 2.685 178.356 175.800 -0.215 0.000 1.096 175 F CA 1.373 59.223 58.000 -0.251 0.000 1.255 175 F CB -0.231 38.588 39.000 -0.301 0.000 0.997 175 F HN 0.214 nan 8.300 nan 0.000 0.479 176 A N -0.241 122.481 122.820 -0.163 0.000 1.930 176 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 176 A C 2.039 179.403 177.584 -0.366 0.000 1.175 176 A CA 1.677 53.300 52.037 -0.690 0.000 0.627 176 A CB -0.889 17.454 19.000 -1.095 0.000 0.815 176 A HN 0.460 nan 8.150 nan 0.000 0.443 177 E N -0.050 120.014 120.200 -0.226 0.000 2.023 177 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 177 E C 1.977 178.501 176.600 -0.126 0.000 1.003 177 E CA 1.716 58.038 56.400 -0.129 0.000 0.809 177 E CB -0.250 29.401 29.700 -0.082 0.000 0.755 177 E HN 0.698 nan 8.360 nan 0.000 0.449 178 E N -0.628 119.470 120.200 -0.169 0.000 2.097 178 E HA -0.208 4.141 4.350 -0.000 0.000 0.196 178 E C 1.980 178.473 176.600 -0.179 0.000 1.000 178 E CA 1.493 57.785 56.400 -0.180 0.000 0.804 178 E CB 0.047 29.599 29.700 -0.247 0.000 0.740 178 E HN 0.131 nan 8.360 nan 0.000 0.454 179 V N 0.691 120.470 119.914 -0.225 0.000 2.427 179 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 179 V C 2.301 178.419 176.094 0.041 0.000 1.051 179 V CA 1.727 63.981 62.300 -0.078 0.000 1.048 179 V CB -0.439 31.406 31.823 0.036 0.000 0.666 179 V HN 0.233 nan 8.190 nan 0.000 0.456 180 R N 0.114 120.635 120.500 0.035 0.000 2.075 180 R HA -0.078 4.261 4.340 -0.000 0.000 0.232 180 R C 2.484 178.768 176.300 -0.026 0.000 1.126 180 R CA 1.405 57.526 56.100 0.036 0.000 0.963 180 R CB -0.585 29.736 30.300 0.035 0.000 0.858 180 R HN 0.522 nan 8.270 nan 0.000 0.435 181 A N 1.337 124.131 122.820 -0.043 0.000 1.883 181 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 181 A C 2.050 179.590 177.584 -0.074 0.000 1.186 181 A CA 1.367 53.371 52.037 -0.056 0.000 0.624 181 A CB -0.427 18.539 19.000 -0.056 0.000 0.822 181 A HN 0.348 nan 8.150 nan 0.000 0.444 182 Q N -0.745 119.011 119.800 -0.074 0.000 2.167 182 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 182 Q C 1.899 177.801 176.000 -0.164 0.000 0.970 182 Q CA 1.369 57.118 55.803 -0.089 0.000 0.855 182 Q CB -0.155 28.552 28.738 -0.050 0.000 0.911 182 Q HN 0.765 nan 8.270 nan 0.000 0.438 183 E N 0.681 120.784 120.200 -0.162 0.000 2.153 183 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 183 E C 1.933 178.347 176.600 -0.309 0.000 0.988 183 E CA 0.774 56.975 56.400 -0.331 0.000 0.811 183 E CB -0.061 29.508 29.700 -0.218 0.000 0.746 183 E HN 0.349 nan 8.360 nan 0.000 0.466 184 A N 1.684 124.398 122.820 -0.178 0.000 1.845 184 A HA -0.264 4.056 4.320 -0.000 0.000 0.215 184 A C 1.949 179.440 177.584 -0.155 0.000 1.195 184 A CA 1.623 53.578 52.037 -0.136 0.000 0.616 184 A CB -0.544 18.405 19.000 -0.085 0.000 0.832 184 A HN 0.164 nan 8.150 nan 0.000 0.443 185 E N -0.232 119.881 120.200 -0.145 0.000 2.097 185 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 185 E C 1.939 178.429 176.600 -0.183 0.000 1.000 185 E CA 1.286 57.608 56.400 -0.130 0.000 0.804 185 E CB -0.350 29.289 29.700 -0.103 0.000 0.740 185 E HN 0.617 nan 8.360 nan 0.000 0.454 186 L N -0.609 120.419 121.223 -0.325 0.000 2.217 186 L HA -0.038 4.302 4.340 -0.000 0.000 0.211 186 L C 1.629 178.249 176.870 -0.416 0.000 1.107 186 L CA 0.802 55.338 54.840 -0.505 0.000 0.783 186 L CB -0.266 41.116 42.059 -1.128 0.000 0.919 186 L HN 0.394 nan 8.230 nan 0.000 0.442 187 G N 0.098 108.697 108.800 -0.335 0.000 2.132 187 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.234 187 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.234 187 G C -0.015 174.859 174.900 -0.042 0.000 0.989 187 G CA 0.252 45.271 45.100 -0.135 0.000 0.676 187 G HN 0.366 nan 8.290 nan 0.000 0.522 188 F N -2.158 117.677 119.950 -0.192 0.000 2.773 188 F HA 0.840 5.367 4.527 -0.000 0.000 0.314 188 F C -0.777 174.804 175.800 -0.364 0.000 1.160 188 F CA -2.189 55.664 58.000 -0.245 0.000 0.920 188 F CB 0.766 39.613 39.000 -0.255 0.000 1.323 188 F HN 0.018 nan 8.300 nan 0.000 0.457 189 K N 1.000 121.414 120.400 0.022 0.000 2.259 189 K HA 0.603 4.923 4.320 -0.000 0.000 0.249 189 K C -1.747 174.755 176.600 -0.163 0.000 0.942 189 K CA -0.747 55.458 56.287 -0.137 0.000 0.816 189 K CB 2.058 34.523 32.500 -0.059 0.000 1.155 189 K HN 0.458 nan 8.250 nan 0.000 0.428 190 F N 1.557 121.526 119.950 0.031 0.000 2.396 190 F HA 0.084 4.611 4.527 -0.000 0.000 0.343 190 F C 1.405 177.122 175.800 -0.138 0.000 1.104 190 F CA -0.187 57.794 58.000 -0.030 0.000 1.161 190 F CB 0.732 39.703 39.000 -0.049 0.000 1.146 190 F HN 0.557 nan 8.300 nan 0.000 0.522 191 D N 1.595 121.984 120.400 -0.019 0.000 2.289 191 D HA -0.066 4.574 4.640 -0.000 0.000 0.207 191 D C -0.350 175.475 176.300 -0.791 0.000 0.966 191 D CA 1.440 55.202 54.000 -0.397 0.000 0.868 191 D CB 0.181 40.739 40.800 -0.402 0.000 0.943 191 D HN 0.347 nan 8.370 nan 0.000 0.514 192 Y N -1.208 119.135 120.300 0.071 0.000 2.638 192 Y HA 0.414 4.964 4.550 -0.000 0.000 0.335 192 Y C -0.531 175.380 175.900 0.018 0.000 1.155 192 Y CA -1.109 57.027 58.100 0.061 0.000 1.046 192 Y CB 1.885 40.457 38.460 0.187 0.000 1.303 192 Y HN -0.445 nan 8.280 nan 0.000 0.460 193 V N 2.410 122.440 119.914 0.194 0.000 2.525 193 V HA 0.511 4.631 4.120 -0.000 0.000 0.299 193 V C -0.966 175.216 176.094 0.147 0.000 1.034 193 V CA -0.855 61.518 62.300 0.122 0.000 0.863 193 V CB 1.795 33.672 31.823 0.091 0.000 0.999 193 V HN 0.549 nan 8.190 nan 0.000 0.423 194 V N 5.422 125.412 119.914 0.127 0.000 2.427 194 V HA 0.688 4.808 4.120 -0.000 0.000 0.286 194 V C -0.271 175.785 176.094 -0.063 0.000 1.034 194 V CA -0.424 61.939 62.300 0.105 0.000 0.893 194 V CB 1.841 33.796 31.823 0.221 0.000 0.982 194 V HN 0.622 nan 8.190 nan 0.000 0.452 195 V N 5.454 125.323 119.914 -0.075 0.000 2.851 195 V HA 0.447 4.567 4.120 -0.000 0.000 0.307 195 V C -0.499 175.524 176.094 -0.119 0.000 1.129 195 V CA -0.630 61.562 62.300 -0.180 0.000 0.932 195 V CB 1.945 33.648 31.823 -0.200 0.000 1.024 195 V HN 1.093 nan 8.190 nan 0.000 0.426 196 C N 5.482 124.702 119.300 -0.133 0.000 2.593 196 C HA 0.785 5.245 4.460 -0.000 0.000 0.409 196 C C 0.538 175.495 174.990 -0.055 0.000 1.304 196 C CA 0.256 59.256 59.018 -0.030 0.000 2.007 196 C CB -0.139 27.625 27.740 0.040 0.000 2.614 196 C HN 0.973 nan 8.230 nan 0.000 0.585 197 S N 3.683 119.385 115.700 0.003 0.000 2.557 197 S HA 0.642 5.112 4.470 -0.000 0.000 0.291 197 S C 0.154 174.780 174.600 0.042 0.000 1.116 197 S CA -0.594 57.592 58.200 -0.024 0.000 0.992 197 S CB 1.933 65.107 63.200 -0.043 0.000 1.028 197 S HN 0.729 nan 8.310 nan 0.000 0.484 198 V N 1.977 121.909 119.914 0.030 0.000 3.658 198 V HA 0.024 4.144 4.120 -0.000 0.000 0.197 198 V C 2.293 178.367 176.094 -0.034 0.000 1.295 198 V CA 0.778 63.113 62.300 0.059 0.000 1.298 198 V CB -0.363 31.600 31.823 0.234 0.000 1.347 198 V HN 0.889 nan 8.190 nan 0.000 0.548 199 T N -1.794 112.730 114.554 -0.050 0.000 3.067 199 T HA 0.271 4.621 4.350 -0.000 0.000 0.261 199 T C 1.561 176.212 174.700 -0.081 0.000 1.110 199 T CA 1.770 63.823 62.100 -0.079 0.000 1.113 199 T CB 0.672 69.501 68.868 -0.065 0.000 0.917 199 T HN 1.284 nan 8.240 nan 0.000 0.499 200 G N 1.085 109.832 108.800 -0.090 0.000 2.279 200 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.223 200 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.223 200 G C 1.320 176.156 174.900 -0.105 0.000 1.015 200 G CA 0.766 45.811 45.100 -0.092 0.000 0.621 200 G HN 1.199 nan 8.290 nan 0.000 0.506 201 S N 0.117 115.756 115.700 -0.102 0.000 2.481 201 S HA 0.064 4.534 4.470 -0.000 0.000 0.231 201 S C 2.021 176.528 174.600 -0.155 0.000 0.996 201 S CA 2.191 60.338 58.200 -0.088 0.000 0.942 201 S CB -0.356 62.821 63.200 -0.039 0.000 0.768 201 S HN 0.536 nan 8.310 nan 0.000 0.520 202 T N 2.102 116.467 114.554 -0.316 0.000 2.732 202 T HA -0.076 4.274 4.350 -0.000 0.000 0.261 202 T C 1.896 176.291 174.700 -0.507 0.000 1.040 202 T CA 1.571 63.239 62.100 -0.719 0.000 1.145 202 T CB -0.406 67.894 68.868 -0.947 0.000 0.866 202 T HN 0.634 nan 8.240 nan 0.000 0.427 203 Q N 0.466 120.080 119.800 -0.311 0.000 2.167 203 Q HA 0.010 4.350 4.340 -0.000 0.000 0.202 203 Q C 2.363 178.321 176.000 -0.069 0.000 0.970 203 Q CA 1.176 56.879 55.803 -0.167 0.000 0.855 203 Q CB -0.237 28.435 28.738 -0.109 0.000 0.911 203 Q HN 0.510 nan 8.270 nan 0.000 0.438 204 A N 0.369 123.147 122.820 -0.071 0.000 1.898 204 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 204 A C 2.246 179.828 177.584 -0.005 0.000 1.181 204 A CA 1.492 53.513 52.037 -0.028 0.000 0.620 204 A CB -1.242 17.736 19.000 -0.036 0.000 0.819 204 A HN 0.583 nan 8.150 nan 0.000 0.442 205 G N -0.728 108.072 108.800 0.000 0.000 2.418 205 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 205 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 205 G C 1.649 176.586 174.900 0.062 0.000 1.158 205 G CA 1.174 46.300 45.100 0.044 0.000 0.771 205 G HN 0.457 nan 8.290 nan 0.000 0.545 206 M N -0.083 119.569 119.600 0.088 0.000 2.132 206 M HA -0.040 4.440 4.480 -0.000 0.000 0.263 206 M C 2.709 179.129 176.300 0.200 0.000 1.065 206 M CA 0.828 56.217 55.300 0.147 0.000 1.122 206 M CB -0.288 32.427 32.600 0.192 0.000 1.365 206 M HN 0.108 nan 8.290 nan 0.000 0.411 207 V N -0.092 119.911 119.914 0.149 0.000 2.287 207 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 207 V C 2.313 178.481 176.094 0.124 0.000 1.053 207 V CA 1.720 64.112 62.300 0.154 0.000 1.027 207 V CB -0.569 31.306 31.823 0.086 0.000 0.646 207 V HN 0.273 nan 8.190 nan 0.000 0.447 208 V N 0.694 120.645 119.914 0.062 0.000 2.261 208 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 208 V C 2.674 178.778 176.094 0.017 0.000 1.047 208 V CA 2.272 64.592 62.300 0.033 0.000 1.015 208 V CB -1.510 30.313 31.823 -0.001 0.000 0.642 208 V HN 0.613 nan 8.190 nan 0.000 0.446 209 G N -1.058 107.715 108.800 -0.045 0.000 2.450 209 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 209 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 209 G C 1.309 176.106 174.900 -0.172 0.000 1.130 209 G CA 0.814 45.820 45.100 -0.156 0.000 0.760 209 G HN 0.490 nan 8.290 nan 0.000 0.557 210 F N 0.862 120.867 119.950 0.092 0.000 2.754 210 F HA 0.429 4.956 4.527 -0.000 0.000 0.297 210 F C 2.603 178.441 175.800 0.063 0.000 1.122 210 F CA -0.298 57.754 58.000 0.086 0.000 1.400 210 F CB 0.008 39.073 39.000 0.108 0.000 1.117 210 F HN 0.204 nan 8.300 nan 0.000 0.587 211 A N 0.237 123.180 122.820 0.205 0.000 1.933 211 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 211 A C 2.461 180.110 177.584 0.108 0.000 1.175 211 A CA 1.533 53.651 52.037 0.134 0.000 0.628 211 A CB -1.059 17.996 19.000 0.091 0.000 0.814 211 A HN 0.244 nan 8.150 nan 0.000 0.444 212 A N 0.729 123.605 122.820 0.094 0.000 2.024 212 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 212 A C 1.389 179.023 177.584 0.082 0.000 1.164 212 A CA 1.977 54.056 52.037 0.070 0.000 0.643 212 A CB -0.557 18.470 19.000 0.044 0.000 0.806 212 A HN 0.715 nan 8.150 nan 0.000 0.451 213 D N -4.145 116.329 120.400 0.123 0.000 2.479 213 D HA 0.381 5.021 4.640 -0.000 0.000 0.218 213 D C 0.823 177.183 176.300 0.099 0.000 1.177 213 D CA 0.516 54.582 54.000 0.110 0.000 0.830 213 D CB -0.284 40.597 40.800 0.135 0.000 1.014 213 D HN 0.645 nan 8.370 nan 0.000 0.503 214 G N 1.045 109.907 108.800 0.103 0.000 2.182 214 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.248 214 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.248 214 G C 0.616 175.560 174.900 0.074 0.000 1.042 214 G CA -0.058 45.090 45.100 0.079 0.000 0.775 214 G HN 0.413 nan 8.290 nan 0.000 0.501 215 R N -0.695 119.871 120.500 0.110 0.000 2.596 215 R HA 0.512 4.852 4.340 -0.000 0.000 0.369 215 R C 2.323 178.676 176.300 0.089 0.000 1.042 215 R CA 0.450 56.578 56.100 0.046 0.000 1.120 215 R CB 0.266 30.525 30.300 -0.068 0.000 1.353 215 R HN 0.402 nan 8.270 nan 0.000 0.564 216 A N 2.170 125.080 122.820 0.150 0.000 1.917 216 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 216 A C 1.549 179.206 177.584 0.121 0.000 1.182 216 A CA 2.073 54.208 52.037 0.164 0.000 0.633 216 A CB -0.279 18.799 19.000 0.130 0.000 0.819 216 A HN 0.396 nan 8.150 nan 0.000 0.448 217 D N -1.609 118.849 120.400 0.097 0.000 2.324 217 D HA -0.023 4.617 4.640 -0.000 0.000 0.235 217 D C 1.316 177.697 176.300 0.135 0.000 1.095 217 D CA 0.109 54.169 54.000 0.099 0.000 0.871 217 D CB -0.229 40.622 40.800 0.085 0.000 0.906 217 D HN 0.301 nan 8.370 nan 0.000 0.522 218 R N 0.011 120.578 120.500 0.112 0.000 2.290 218 R HA 0.167 4.507 4.340 -0.000 0.000 0.197 218 R C 0.327 176.732 176.300 0.175 0.000 0.913 218 R CA -0.040 56.158 56.100 0.165 0.000 1.040 218 R CB 0.167 30.430 30.300 -0.062 0.000 0.992 218 R HN 0.110 nan 8.270 nan 0.000 0.500 219 V N 3.469 123.448 119.914 0.109 0.000 2.341 219 V HA 0.058 4.178 4.120 -0.000 0.000 0.248 219 V C 0.267 176.434 176.094 0.122 0.000 1.107 219 V CA -0.221 62.150 62.300 0.118 0.000 1.069 219 V CB -0.156 31.763 31.823 0.159 0.000 1.177 219 V HN -0.023 nan 8.190 nan 0.000 0.492 220 I N 5.115 125.772 120.570 0.145 0.000 2.329 220 I HA 0.316 4.486 4.170 -0.000 0.000 0.295 220 I C 1.241 177.403 176.117 0.075 0.000 1.109 220 I CA 0.685 62.053 61.300 0.113 0.000 1.297 220 I CB 0.660 38.742 38.000 0.136 0.000 1.433 220 I HN 0.553 nan 8.210 nan 0.000 0.509 221 G N 5.341 114.172 108.800 0.050 0.000 2.444 221 G HA2 0.509 4.469 3.960 -0.000 0.000 0.268 221 G HA3 0.509 4.469 3.960 -0.000 0.000 0.268 221 G C -0.693 174.237 174.900 0.050 0.000 1.203 221 G CA -0.303 44.814 45.100 0.027 0.000 0.835 221 G HN 0.331 nan 8.290 nan 0.000 0.543 222 V N 2.543 122.488 119.914 0.052 0.000 2.409 222 V HA 0.149 4.269 4.120 -0.000 0.000 0.290 222 V C -0.301 175.851 176.094 0.096 0.000 1.017 222 V CA -0.858 61.503 62.300 0.101 0.000 0.841 222 V CB 1.344 33.225 31.823 0.096 0.000 1.003 222 V HN 0.903 nan 8.190 nan 0.000 0.426 223 D N 4.173 124.630 120.400 0.095 0.000 2.424 223 D HA 0.434 5.074 4.640 -0.000 0.000 0.244 223 D C 0.645 177.012 176.300 0.111 0.000 1.134 223 D CA 0.669 54.717 54.000 0.080 0.000 0.881 223 D CB 1.721 42.549 40.800 0.046 0.000 1.191 223 D HN 0.666 nan 8.370 nan 0.000 0.445 224 A N 2.362 125.261 122.820 0.132 0.000 2.628 224 A HA 0.135 4.455 4.320 -0.000 0.000 0.267 224 A C 1.522 179.232 177.584 0.210 0.000 1.159 224 A CA 0.380 52.512 52.037 0.159 0.000 0.972 224 A CB -0.208 18.916 19.000 0.207 0.000 1.211 224 A HN 0.494 nan 8.150 nan 0.000 0.576 225 S N -0.830 114.961 115.700 0.152 0.000 2.446 225 S HA 0.359 4.829 4.470 -0.000 0.000 0.225 225 S C 1.410 176.071 174.600 0.101 0.000 1.016 225 S CA 1.291 59.562 58.200 0.118 0.000 0.943 225 S CB -0.055 63.143 63.200 -0.004 0.000 0.786 225 S HN 2.046 nan 8.310 nan 0.000 0.508 226 A N 0.437 123.297 122.820 0.068 0.000 2.952 226 A HA -0.169 4.151 4.320 -0.000 0.000 0.252 226 A C 0.438 178.028 177.584 0.009 0.000 1.323 226 A CA 1.301 53.361 52.037 0.039 0.000 0.957 226 A CB -2.348 16.687 19.000 0.058 0.000 1.130 226 A HN 0.609 nan 8.150 nan 0.000 0.799 227 K N -1.105 119.291 120.400 -0.007 0.000 3.207 227 K HA 0.243 4.563 4.320 -0.000 0.000 0.166 227 K C -1.996 174.585 176.600 -0.032 0.000 1.079 227 K CA -0.923 55.346 56.287 -0.030 0.000 0.818 227 K CB 1.609 34.077 32.500 -0.054 0.000 0.967 227 K HN 0.283 nan 8.250 nan 0.000 0.594 228 P HA -0.304 nan 4.420 nan 0.000 0.216 228 P C 1.263 178.546 177.300 -0.028 0.000 1.154 228 P CA 1.660 64.746 63.100 -0.022 0.000 0.865 228 P CB 0.367 32.053 31.700 -0.024 0.000 0.789 229 A N 0.148 122.950 122.820 -0.031 0.000 1.883 229 A HA -0.248 4.071 4.320 -0.000 0.000 0.217 229 A C 2.546 180.108 177.584 -0.037 0.000 1.186 229 A CA 2.125 54.143 52.037 -0.031 0.000 0.624 229 A CB -1.649 17.332 19.000 -0.031 0.000 0.822 229 A HN 0.280 nan 8.150 nan 0.000 0.444 230 Q N -1.059 118.713 119.800 -0.045 0.000 2.119 230 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 230 Q C 1.950 177.915 176.000 -0.059 0.000 0.972 230 Q CA 1.967 57.736 55.803 -0.057 0.000 0.847 230 Q CB -0.202 28.493 28.738 -0.073 0.000 0.903 230 Q HN 0.598 nan 8.270 nan 0.000 0.433 231 T N 0.389 114.911 114.554 -0.053 0.000 2.857 231 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 231 T C 1.655 176.332 174.700 -0.039 0.000 1.048 231 T CA 1.110 63.180 62.100 -0.050 0.000 1.139 231 T CB -0.189 68.657 68.868 -0.037 0.000 0.874 231 T HN 0.308 nan 8.240 nan 0.000 0.455 232 R N 0.924 121.405 120.500 -0.030 0.000 2.120 232 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 232 R C 2.258 178.544 176.300 -0.025 0.000 1.123 232 R CA 1.505 57.591 56.100 -0.023 0.000 0.975 232 R CB -0.076 30.213 30.300 -0.019 0.000 0.866 232 R HN 0.218 nan 8.270 nan 0.000 0.446 233 E N 0.446 120.628 120.200 -0.030 0.000 2.112 233 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 233 E C 1.865 178.445 176.600 -0.034 0.000 0.979 233 E CA 1.259 57.642 56.400 -0.030 0.000 0.814 233 E CB 0.105 29.785 29.700 -0.033 0.000 0.762 233 E HN 0.379 nan 8.360 nan 0.000 0.460 234 Q N -0.239 119.535 119.800 -0.043 0.000 2.119 234 Q HA -0.083 4.257 4.340 -0.000 0.000 0.201 234 Q C 2.278 178.253 176.000 -0.041 0.000 0.972 234 Q CA 1.286 57.060 55.803 -0.048 0.000 0.847 234 Q CB -0.032 28.668 28.738 -0.063 0.000 0.903 234 Q HN 0.409 nan 8.270 nan 0.000 0.433 235 I N 0.296 120.842 120.570 -0.039 0.000 2.202 235 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 235 I C 2.253 178.356 176.117 -0.022 0.000 1.091 235 I CA 1.154 62.433 61.300 -0.035 0.000 1.368 235 I CB -0.570 37.411 38.000 -0.031 0.000 1.058 235 I HN 0.144 nan 8.210 nan 0.000 0.410 236 T N 0.738 115.281 114.554 -0.017 0.000 2.635 236 T HA -0.269 4.081 4.350 -0.000 0.000 0.267 236 T C 1.996 176.690 174.700 -0.011 0.000 1.040 236 T CA 1.963 64.057 62.100 -0.010 0.000 1.156 236 T CB -0.389 68.474 68.868 -0.009 0.000 0.863 236 T HN 0.359 nan 8.240 nan 0.000 0.430 237 R N 0.813 121.303 120.500 -0.017 0.000 2.083 237 R HA -0.043 4.297 4.340 -0.000 0.000 0.237 237 R C 2.439 178.729 176.300 -0.017 0.000 1.137 237 R CA 1.596 57.686 56.100 -0.017 0.000 0.951 237 R CB -0.537 29.749 30.300 -0.023 0.000 0.851 237 R HN 0.393 nan 8.270 nan 0.000 0.434 238 I N 1.132 121.688 120.570 -0.022 0.000 2.286 238 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 238 I C 2.668 178.773 176.117 -0.020 0.000 1.115 238 I CA 1.242 62.529 61.300 -0.023 0.000 1.392 238 I CB -0.447 37.535 38.000 -0.029 0.000 1.065 238 I HN 0.379 nan 8.210 nan 0.000 0.418 239 A N 1.020 123.831 122.820 -0.015 0.000 1.877 239 A HA -0.206 4.113 4.320 -0.000 0.000 0.216 239 A C 2.407 179.989 177.584 -0.003 0.000 1.186 239 A CA 1.553 53.585 52.037 -0.007 0.000 0.620 239 A CB -0.558 18.444 19.000 0.003 0.000 0.822 239 A HN 0.295 nan 8.150 nan 0.000 0.443 240 R N -1.142 119.358 120.500 -0.001 0.000 2.073 240 R HA -0.169 4.170 4.340 -0.000 0.000 0.234 240 R C 2.533 178.834 176.300 0.001 0.000 1.134 240 R CA 1.690 57.792 56.100 0.003 0.000 0.952 240 R CB -0.314 29.988 30.300 0.003 0.000 0.850 240 R HN 0.643 nan 8.270 nan 0.000 0.433 241 Q N 0.244 120.041 119.800 -0.005 0.000 2.124 241 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 241 Q C 1.624 177.618 176.000 -0.010 0.000 0.977 241 Q CA 2.078 57.878 55.803 -0.005 0.000 0.850 241 Q CB -0.119 28.612 28.738 -0.011 0.000 0.901 241 Q HN 0.182 nan 8.270 nan 0.000 0.429 242 T N -0.110 114.430 114.554 -0.023 0.000 2.896 242 T HA 0.062 4.412 4.350 -0.000 0.000 0.263 242 T C 1.682 176.365 174.700 -0.029 0.000 1.050 242 T CA 0.946 63.017 62.100 -0.047 0.000 1.140 242 T CB -0.422 68.407 68.868 -0.064 0.000 0.877 242 T HN 0.451 nan 8.240 nan 0.000 0.457 243 A N 1.482 124.297 122.820 -0.008 0.000 1.933 243 A HA -0.141 4.178 4.320 -0.000 0.000 0.218 243 A C 2.176 179.774 177.584 0.024 0.000 1.175 243 A CA 1.864 53.906 52.037 0.008 0.000 0.628 243 A CB -0.543 18.465 19.000 0.015 0.000 0.814 243 A HN 0.601 nan 8.150 nan 0.000 0.444 244 E N -0.295 119.920 120.200 0.024 0.000 2.106 244 E HA -0.203 4.146 4.350 -0.000 0.000 0.192 244 E C 2.014 178.652 176.600 0.064 0.000 0.984 244 E CA 1.349 57.772 56.400 0.038 0.000 0.806 244 E CB -0.119 29.599 29.700 0.030 0.000 0.750 244 E HN 0.609 nan 8.360 nan 0.000 0.458 245 K N 0.371 120.810 120.400 0.065 0.000 2.288 245 K HA -0.069 4.251 4.320 -0.000 0.000 0.201 245 K C 1.729 178.469 176.600 0.234 0.000 1.048 245 K CA 1.153 57.523 56.287 0.138 0.000 0.956 245 K CB 0.292 32.832 32.500 0.066 0.000 0.746 245 K HN 0.195 nan 8.250 nan 0.000 0.461 246 V N -3.554 116.441 119.914 0.136 0.000 3.621 246 V HA 0.376 4.495 4.120 -0.000 0.000 0.285 246 V C 0.609 176.773 176.094 0.116 0.000 1.346 246 V CA 0.185 62.591 62.300 0.176 0.000 1.104 246 V CB -0.021 31.848 31.823 0.078 0.000 0.913 246 V HN 0.252 nan 8.190 nan 0.000 0.432 247 G N 1.210 110.063 108.800 0.089 0.000 2.272 247 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.280 247 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.280 247 G C -0.301 174.626 174.900 0.045 0.000 1.067 247 G CA 0.387 45.523 45.100 0.060 0.000 0.902 247 G HN 0.869 nan 8.290 nan 0.000 0.500 248 L N -0.162 121.085 121.223 0.040 0.000 2.485 248 L HA 0.339 4.679 4.340 -0.000 0.000 0.275 248 L C 1.388 178.277 176.870 0.031 0.000 1.207 248 L CA 0.683 55.543 54.840 0.033 0.000 0.855 248 L CB 0.295 42.372 42.059 0.030 0.000 1.114 248 L HN 0.371 nan 8.230 nan 0.000 0.485 249 E N 4.643 124.861 120.200 0.029 0.000 2.438 249 E HA 0.029 4.379 4.350 -0.000 0.000 0.192 249 E C 0.051 176.666 176.600 0.026 0.000 1.110 249 E CA 0.102 56.517 56.400 0.026 0.000 0.893 249 E CB 0.040 29.755 29.700 0.025 0.000 0.990 249 E HN 0.340 nan 8.360 nan 0.000 0.490 250 R N 1.494 122.010 120.500 0.027 0.000 2.710 250 R HA 0.075 4.414 4.340 -0.000 0.000 0.270 250 R C -1.731 174.585 176.300 0.025 0.000 1.021 250 R CA -0.598 55.518 56.100 0.026 0.000 0.889 250 R CB 1.508 31.826 30.300 0.030 0.000 1.243 250 R HN 0.082 nan 8.270 nan 0.000 0.464 251 D N 3.069 123.482 120.400 0.023 0.000 2.210 251 D HA 0.148 4.788 4.640 -0.000 0.000 0.249 251 D C 0.165 176.478 176.300 0.023 0.000 1.062 251 D CA -0.423 53.590 54.000 0.021 0.000 0.891 251 D CB 1.231 42.042 40.800 0.017 0.000 1.186 251 D HN 0.227 nan 8.370 nan 0.000 0.432 252 I N 1.879 122.462 120.570 0.022 0.000 2.471 252 I HA 0.107 4.276 4.170 -0.000 0.000 0.286 252 I C 0.762 176.892 176.117 0.020 0.000 1.079 252 I CA -0.197 61.117 61.300 0.024 0.000 1.398 252 I CB 0.574 38.587 38.000 0.023 0.000 1.403 252 I HN 0.397 nan 8.210 nan 0.000 0.530 253 M N 5.824 125.439 119.600 0.024 0.000 2.409 253 M HA 0.364 4.844 4.480 -0.000 0.000 0.329 253 M C 1.414 177.726 176.300 0.019 0.000 1.180 253 M CA -0.503 54.809 55.300 0.020 0.000 1.053 253 M CB 1.383 33.996 32.600 0.021 0.000 1.586 253 M HN 0.400 nan 8.290 nan 0.000 0.461 254 R N 0.882 121.390 120.500 0.014 0.000 2.105 254 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 254 R C 1.839 178.149 176.300 0.017 0.000 1.135 254 R CA 1.786 57.893 56.100 0.011 0.000 0.967 254 R CB -0.472 29.831 30.300 0.006 0.000 0.861 254 R HN 0.848 nan 8.270 nan 0.000 0.442 255 A N 0.874 123.706 122.820 0.019 0.000 2.216 255 A HA -0.127 4.193 4.320 -0.000 0.000 0.214 255 A C 1.081 178.686 177.584 0.035 0.000 1.160 255 A CA 1.186 53.238 52.037 0.024 0.000 0.725 255 A CB -0.118 18.896 19.000 0.024 0.000 0.784 255 A HN 0.179 nan 8.150 nan 0.000 0.472 256 D N -0.718 119.705 120.400 0.037 0.000 2.323 256 D HA 0.071 4.711 4.640 -0.000 0.000 0.209 256 D C -0.049 176.282 176.300 0.053 0.000 0.973 256 D CA 0.572 54.603 54.000 0.051 0.000 0.874 256 D CB 0.361 41.192 40.800 0.052 0.000 0.930 256 D HN 0.168 nan 8.370 nan 0.000 0.521 257 V N 2.256 122.192 119.914 0.038 0.000 2.318 257 V HA 0.170 4.290 4.120 -0.000 0.000 0.271 257 V C 0.127 176.239 176.094 0.029 0.000 1.030 257 V CA -0.548 61.771 62.300 0.032 0.000 0.844 257 V CB 1.780 33.613 31.823 0.018 0.000 1.015 257 V HN -0.234 nan 8.190 nan 0.000 0.460 258 V N 6.863 126.799 119.914 0.037 0.000 2.370 258 V HA 0.494 4.614 4.120 -0.000 0.000 0.279 258 V C -0.355 175.755 176.094 0.027 0.000 1.029 258 V CA -0.530 61.789 62.300 0.033 0.000 0.870 258 V CB 1.513 33.365 31.823 0.049 0.000 0.984 258 V HN 0.623 nan 8.190 nan 0.000 0.451 259 L N 4.504 125.737 121.223 0.017 0.000 2.415 259 L HA 0.553 4.893 4.340 -0.000 0.000 0.268 259 L C -0.463 176.418 176.870 0.018 0.000 0.984 259 L CA 0.000 54.851 54.840 0.018 0.000 0.853 259 L CB 1.511 43.575 42.059 0.007 0.000 1.215 259 L HN 0.636 nan 8.230 nan 0.000 0.419 260 D N 3.018 123.444 120.400 0.043 0.000 2.351 260 D HA 0.124 4.764 4.640 -0.000 0.000 0.251 260 D C 0.284 176.602 176.300 0.031 0.000 1.137 260 D CA 0.123 54.152 54.000 0.047 0.000 0.879 260 D CB 1.247 42.137 40.800 0.150 0.000 1.181 260 D HN 0.750 nan 8.370 nan 0.000 0.448 261 E N 2.485 122.653 120.200 -0.053 0.000 2.526 261 E HA 0.112 4.462 4.350 -0.000 0.000 0.208 261 E C 1.228 177.710 176.600 -0.196 0.000 0.997 261 E CA -0.256 56.097 56.400 -0.077 0.000 0.961 261 E CB 0.499 30.157 29.700 -0.069 0.000 1.030 261 E HN 0.300 nan 8.360 nan 0.000 0.483 262 R N 0.203 120.452 120.500 -0.420 0.000 2.280 262 R HA 0.029 4.369 4.340 -0.000 0.000 0.207 262 R C 0.344 176.029 176.300 -1.025 0.000 1.043 262 R CA 0.921 56.537 56.100 -0.807 0.000 1.006 262 R CB 0.015 29.604 30.300 -1.185 0.000 0.885 262 R HN 0.162 nan 8.270 nan 0.000 0.467 263 F N -1.895 117.982 119.950 -0.121 0.000 2.724 263 F HA 0.369 4.896 4.527 -0.000 0.000 0.310 263 F C 1.390 177.172 175.800 -0.032 0.000 1.107 263 F CA -0.447 57.465 58.000 -0.147 0.000 1.218 263 F CB 0.498 39.327 39.000 -0.284 0.000 1.042 263 F HN -0.112 nan 8.300 nan 0.000 0.540 264 A N 0.371 123.231 122.820 0.068 0.000 2.178 264 A HA 0.382 4.702 4.320 -0.000 0.000 0.211 264 A C 1.731 179.342 177.584 0.045 0.000 1.157 264 A CA 0.502 52.581 52.037 0.071 0.000 0.780 264 A CB -0.878 18.153 19.000 0.051 0.000 0.828 264 A HN 0.283 nan 8.150 nan 0.000 0.476 265 G N 0.193 109.009 108.800 0.027 0.000 2.630 265 G HA2 0.324 4.284 3.960 -0.000 0.000 0.236 265 G HA3 0.324 4.284 3.960 -0.000 0.000 0.236 265 G C -1.036 173.877 174.900 0.020 0.000 1.248 265 G CA -0.214 44.896 45.100 0.017 0.000 0.844 265 G HN 0.202 nan 8.290 nan 0.000 0.588 266 P HA 0.095 nan 4.420 nan 0.000 0.228 266 P C 0.207 177.515 177.300 0.014 0.000 1.166 266 P CA 0.792 63.896 63.100 0.007 0.000 0.812 266 P CB 0.883 32.587 31.700 0.007 0.000 0.857 267 E N -2.080 118.129 120.200 0.014 0.000 2.430 267 E HA 0.232 4.582 4.350 -0.000 0.000 0.279 267 E C -1.347 175.277 176.600 0.039 0.000 1.003 267 E CA -1.026 55.399 56.400 0.042 0.000 0.801 267 E CB 1.080 30.810 29.700 0.049 0.000 1.313 267 E HN -0.138 nan 8.360 nan 0.000 0.459 268 Y N 0.712 121.008 120.300 -0.007 0.000 2.620 268 Y HA 0.260 4.809 4.550 -0.000 0.000 0.330 268 Y C 1.173 177.067 175.900 -0.010 0.000 1.186 268 Y CA 1.810 59.900 58.100 -0.017 0.000 1.467 268 Y CB 0.416 38.881 38.460 0.008 0.000 1.262 268 Y HN 0.724 nan 8.280 nan 0.000 0.550 269 G N 4.545 112.736 108.800 -1.015 0.000 2.179 269 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 269 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 269 G C -0.509 174.169 174.900 -0.370 0.000 0.977 269 G CA 0.210 44.849 45.100 -0.768 0.000 0.641 269 G HN 0.711 nan 8.290 nan 0.000 0.533 270 L N 1.862 122.925 121.223 -0.267 0.000 2.362 270 L HA 0.540 4.879 4.340 -0.000 0.000 0.275 270 L C -2.126 174.646 176.870 -0.163 0.000 0.998 270 L CA -2.337 52.400 54.840 -0.172 0.000 0.820 270 L CB 2.696 44.717 42.059 -0.064 0.000 1.270 270 L HN -0.067 nan 8.230 nan 0.000 0.415 271 P HA 0.219 nan 4.420 nan 0.000 0.282 271 P C -1.584 175.677 177.300 -0.065 0.000 1.259 271 P CA -0.592 62.430 63.100 -0.131 0.000 0.826 271 P CB 1.321 32.913 31.700 -0.180 0.000 1.064 272 N N 0.483 119.168 118.700 -0.024 0.000 2.563 272 N HA 0.156 4.896 4.740 -0.000 0.000 0.288 272 N C 0.564 176.049 175.510 -0.042 0.000 1.246 272 N CA -0.575 52.471 53.050 -0.007 0.000 0.946 272 N CB 0.984 39.500 38.487 0.049 0.000 1.213 272 N HN 0.234 nan 8.380 nan 0.000 0.578 273 E N 0.314 120.490 120.200 -0.040 0.000 2.153 273 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 273 E C 1.794 178.318 176.600 -0.127 0.000 0.988 273 E CA 1.199 57.557 56.400 -0.071 0.000 0.811 273 E CB -0.818 28.854 29.700 -0.046 0.000 0.746 273 E HN 0.867 nan 8.360 nan 0.000 0.466 274 G N 0.476 109.180 108.800 -0.160 0.000 2.408 274 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 274 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 274 G C 1.670 176.152 174.900 -0.697 0.000 1.150 274 G CA 1.370 46.160 45.100 -0.516 0.000 0.776 274 G HN 0.254 nan 8.290 nan 0.000 0.542 275 T N 1.812 116.189 114.554 -0.294 0.000 2.652 275 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 275 T C 2.421 177.058 174.700 -0.104 0.000 1.039 275 T CA 1.125 63.155 62.100 -0.116 0.000 1.153 275 T CB -0.307 68.553 68.868 -0.014 0.000 0.863 275 T HN 0.174 nan 8.240 nan 0.000 0.428 276 L N 0.696 121.862 121.223 -0.094 0.000 2.042 276 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 276 L C 2.785 179.638 176.870 -0.029 0.000 1.076 276 L CA 1.493 56.314 54.840 -0.032 0.000 0.749 276 L CB -0.717 41.272 42.059 -0.116 0.000 0.893 276 L HN 0.341 nan 8.230 nan 0.000 0.432 277 E N 0.360 120.499 120.200 -0.103 0.000 2.051 277 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 277 E C 2.340 178.882 176.600 -0.096 0.000 0.991 277 E CA 1.262 57.605 56.400 -0.095 0.000 0.799 277 E CB -0.183 29.443 29.700 -0.123 0.000 0.748 277 E HN 0.508 nan 8.360 nan 0.000 0.449 278 A N 1.074 123.809 122.820 -0.141 0.000 1.930 278 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 278 A C 2.159 179.692 177.584 -0.085 0.000 1.175 278 A CA 0.968 52.940 52.037 -0.109 0.000 0.627 278 A CB -0.531 18.413 19.000 -0.093 0.000 0.815 278 A HN 0.144 nan 8.150 nan 0.000 0.443 279 I N -0.910 119.631 120.570 -0.049 0.000 2.226 279 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 279 I C 2.809 178.902 176.117 -0.041 0.000 1.100 279 I CA 1.420 62.699 61.300 -0.034 0.000 1.374 279 I CB -0.299 37.723 38.000 0.038 0.000 1.057 279 I HN 0.318 nan 8.210 nan 0.000 0.413 280 R N 0.291 120.785 120.500 -0.011 0.000 2.066 280 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 280 R C 2.375 178.632 176.300 -0.072 0.000 1.131 280 R CA 1.069 57.156 56.100 -0.021 0.000 0.955 280 R CB -0.381 29.924 30.300 0.009 0.000 0.851 280 R HN 0.333 nan 8.270 nan 0.000 0.432 281 L N 0.348 121.512 121.223 -0.098 0.000 2.012 281 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 281 L C 2.547 179.317 176.870 -0.167 0.000 1.073 281 L CA 1.524 56.267 54.840 -0.161 0.000 0.748 281 L CB -0.387 41.569 42.059 -0.172 0.000 0.891 281 L HN 0.437 nan 8.230 nan 0.000 0.431 282 C N -0.349 118.867 119.300 -0.140 0.000 2.429 282 C HA -0.110 4.350 4.460 -0.000 0.000 0.277 282 C C 3.031 177.960 174.990 -0.103 0.000 1.262 282 C CA 0.859 59.795 59.018 -0.137 0.000 1.733 282 C CB -0.811 26.833 27.740 -0.160 0.000 2.010 282 C HN 0.635 nan 8.230 nan 0.000 0.483 283 A N 0.394 123.161 122.820 -0.088 0.000 1.898 283 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 283 A C 2.252 179.797 177.584 -0.065 0.000 1.181 283 A CA 1.348 53.344 52.037 -0.068 0.000 0.620 283 A CB -0.546 18.411 19.000 -0.072 0.000 0.819 283 A HN 0.739 nan 8.150 nan 0.000 0.442 284 R N -0.520 119.933 120.500 -0.078 0.000 2.276 284 R HA -0.010 4.330 4.340 -0.000 0.000 0.203 284 R C 1.750 178.001 176.300 -0.082 0.000 1.017 284 R CA 1.391 57.448 56.100 -0.073 0.000 1.010 284 R CB -0.184 30.072 30.300 -0.073 0.000 0.900 284 R HN 0.725 nan 8.270 nan 0.000 0.469 285 T N -2.831 111.661 114.554 -0.104 0.000 2.990 285 T HA 0.167 4.517 4.350 -0.000 0.000 0.249 285 T C 1.350 176.013 174.700 -0.061 0.000 1.039 285 T CA 0.032 62.075 62.100 -0.096 0.000 1.036 285 T CB 0.468 69.247 68.868 -0.149 0.000 0.994 285 T HN -0.016 nan 8.240 nan 0.000 0.489 286 E N 0.542 120.708 120.200 -0.057 0.000 2.536 286 E HA 0.284 4.634 4.350 -0.000 0.000 0.220 286 E C 1.398 177.987 176.600 -0.018 0.000 0.876 286 E CA 0.567 56.947 56.400 -0.034 0.000 1.190 286 E CB 0.887 30.565 29.700 -0.036 0.000 1.191 286 E HN 0.562 nan 8.360 nan 0.000 0.557 287 G N 2.607 111.392 108.800 -0.024 0.000 2.143 287 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.248 287 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.248 287 G C 0.197 175.098 174.900 0.001 0.000 0.991 287 G CA 0.789 45.881 45.100 -0.014 0.000 0.689 287 G HN 0.259 nan 8.290 nan 0.000 0.522 288 M N 1.101 120.705 119.600 0.007 0.000 2.101 288 M HA 0.691 5.171 4.480 -0.000 0.000 0.340 288 M C 0.121 176.449 176.300 0.047 0.000 1.057 288 M CA -0.813 54.519 55.300 0.053 0.000 0.984 288 M CB 0.589 33.242 32.600 0.088 0.000 1.560 288 M HN 0.104 nan 8.290 nan 0.000 0.435 289 L N 4.195 125.457 121.223 0.065 0.000 2.418 289 L HA 0.611 4.951 4.340 -0.000 0.000 0.265 289 L C 0.357 177.291 176.870 0.107 0.000 1.143 289 L CA -0.298 54.557 54.840 0.025 0.000 0.809 289 L CB 1.453 43.497 42.059 -0.025 0.000 1.124 289 L HN 0.769 nan 8.230 nan 0.000 0.456 290 T N -2.779 111.774 114.554 -0.002 0.000 2.883 290 T HA 0.460 4.810 4.350 -0.000 0.000 0.296 290 T C -1.171 173.509 174.700 -0.034 0.000 1.117 290 T CA -1.071 61.019 62.100 -0.016 0.000 1.006 290 T CB 2.155 70.964 68.868 -0.099 0.000 1.191 290 T HN 0.627 nan 8.240 nan 0.000 0.508 291 D N 0.003 120.403 120.400 -0.000 0.000 2.326 291 D HA 0.346 4.986 4.640 -0.000 0.000 0.248 291 D C -2.069 174.183 176.300 -0.080 0.000 1.001 291 D CA -2.108 51.870 54.000 -0.036 0.000 0.961 291 D CB 1.874 42.686 40.800 0.020 0.000 1.183 291 D HN 0.308 nan 8.370 nan 0.000 0.502 292 P HA -0.017 nan 4.420 nan 0.000 0.241 292 P C 1.217 178.290 177.300 -0.378 0.000 1.191 292 P CA 0.167 63.095 63.100 -0.287 0.000 0.771 292 P CB 0.505 31.917 31.700 -0.479 0.000 0.929 293 V N -1.913 117.764 119.914 -0.395 0.000 2.436 293 V HA -0.064 4.056 4.120 -0.000 0.000 0.240 293 V C 1.994 177.768 176.094 -0.533 0.000 1.040 293 V CA 1.542 63.503 62.300 -0.565 0.000 1.052 293 V CB -0.813 30.560 31.823 -0.749 0.000 0.707 293 V HN -0.049 nan 8.190 nan 0.000 0.469 294 Y N -0.037 120.257 120.300 -0.011 0.000 2.763 294 Y HA 0.223 4.772 4.550 -0.000 0.000 0.230 294 Y C 2.537 178.451 175.900 0.023 0.000 1.030 294 Y CA 0.099 58.218 58.100 0.033 0.000 1.462 294 Y CB -0.655 37.837 38.460 0.053 0.000 1.299 294 Y HN -0.021 nan 8.280 nan 0.000 0.491 295 E N 0.427 120.753 120.200 0.210 0.000 2.153 295 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 295 E C 2.326 178.978 176.600 0.086 0.000 0.988 295 E CA 1.177 57.644 56.400 0.112 0.000 0.811 295 E CB -0.882 28.808 29.700 -0.017 0.000 0.746 295 E HN 0.604 nan 8.360 nan 0.000 0.466 296 G N 1.505 110.328 108.800 0.040 0.000 2.432 296 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 296 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 296 G C 1.599 176.540 174.900 0.069 0.000 1.135 296 G CA 0.560 45.670 45.100 0.018 0.000 0.767 296 G HN 0.235 nan 8.290 nan 0.000 0.550 297 K N 0.827 121.281 120.400 0.090 0.000 2.116 297 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 297 K C 2.943 179.597 176.600 0.089 0.000 1.052 297 K CA 1.321 57.691 56.287 0.138 0.000 0.952 297 K CB -0.082 32.493 32.500 0.126 0.000 0.729 297 K HN 0.441 nan 8.250 nan 0.000 0.446 298 S N 0.774 116.538 115.700 0.108 0.000 2.428 298 S HA -0.121 4.349 4.470 -0.000 0.000 0.230 298 S C 1.995 176.686 174.600 0.152 0.000 1.014 298 S CA 0.734 59.002 58.200 0.113 0.000 0.957 298 S CB -0.070 63.209 63.200 0.132 0.000 0.784 298 S HN 0.119 nan 8.310 nan 0.000 0.499 299 M N 2.077 121.748 119.600 0.117 0.000 2.156 299 M HA 0.036 4.516 4.480 -0.000 0.000 0.264 299 M C 1.939 178.189 176.300 -0.084 0.000 1.067 299 M CA 1.759 57.000 55.300 -0.097 0.000 1.131 299 M CB -1.205 31.275 32.600 -0.200 0.000 1.368 299 M HN 0.599 nan 8.290 nan 0.000 0.416 300 H N -0.982 117.984 119.070 -0.174 0.000 2.319 300 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 300 H C 1.809 176.790 175.328 -0.578 0.000 1.092 300 H CA 1.319 57.231 56.048 -0.227 0.000 1.302 300 H CB -0.277 29.431 29.762 -0.090 0.000 1.373 300 H HN 0.502 nan 8.280 nan 0.000 0.497 301 G N 0.969 109.200 108.800 -0.948 0.000 2.480 301 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.216 301 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.216 301 G C 1.837 176.321 174.900 -0.694 0.000 1.200 301 G CA 0.955 45.035 45.100 -1.701 0.000 0.782 301 G HN 0.483 nan 8.290 nan 0.000 0.554 302 M N 0.057 119.511 119.600 -0.244 0.000 2.080 302 M HA -0.055 4.425 4.480 -0.000 0.000 0.260 302 M C 2.542 178.856 176.300 0.024 0.000 1.068 302 M CA 1.615 56.927 55.300 0.019 0.000 1.109 302 M CB -0.269 32.382 32.600 0.086 0.000 1.342 302 M HN 0.269 nan 8.290 nan 0.000 0.405 303 I N -0.036 120.504 120.570 -0.051 0.000 2.208 303 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 303 I C 2.292 178.426 176.117 0.028 0.000 1.097 303 I CA 1.371 62.672 61.300 0.002 0.000 1.363 303 I CB -0.523 37.476 38.000 -0.002 0.000 1.051 303 I HN 0.360 nan 8.210 nan 0.000 0.413 304 E N 0.789 120.973 120.200 -0.027 0.000 2.150 304 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 304 E C 2.180 178.803 176.600 0.039 0.000 0.985 304 E CA 1.338 57.767 56.400 0.049 0.000 0.814 304 E CB -0.109 29.659 29.700 0.113 0.000 0.752 304 E HN 0.356 nan 8.360 nan 0.000 0.466 305 M N -1.024 118.564 119.600 -0.021 0.000 2.099 305 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 305 M C 2.083 178.388 176.300 0.009 0.000 1.067 305 M CA 1.125 56.368 55.300 -0.095 0.000 1.124 305 M CB -0.100 32.347 32.600 -0.255 0.000 1.353 305 M HN 0.014 nan 8.290 nan 0.000 0.410 306 V N -0.046 119.989 119.914 0.202 0.000 2.358 306 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 306 V C 2.310 178.463 176.094 0.099 0.000 1.047 306 V CA 1.854 64.290 62.300 0.227 0.000 1.035 306 V CB -0.858 31.068 31.823 0.171 0.000 0.658 306 V HN 0.457 nan 8.190 nan 0.000 0.452 307 R N 0.569 121.112 120.500 0.072 0.000 2.096 307 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 307 R C 1.821 178.141 176.300 0.034 0.000 1.127 307 R CA 1.650 57.780 56.100 0.050 0.000 0.968 307 R CB -0.155 30.181 30.300 0.060 0.000 0.861 307 R HN 0.510 nan 8.270 nan 0.000 0.440 308 N N -0.323 118.393 118.700 0.026 0.000 2.461 308 N HA 0.030 4.770 4.740 -0.000 0.000 0.188 308 N C 0.439 175.942 175.510 -0.011 0.000 1.134 308 N CA 1.058 54.111 53.050 0.005 0.000 0.878 308 N CB 0.888 39.374 38.487 -0.001 0.000 0.972 308 N HN 0.454 nan 8.380 nan 0.000 0.456 309 G N 1.295 110.095 108.800 0.000 0.000 2.198 309 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 309 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 309 G C 0.636 175.511 174.900 -0.040 0.000 1.042 309 G CA 0.306 45.407 45.100 0.002 0.000 0.791 309 G HN 0.419 nan 8.290 nan 0.000 0.502 310 E N -1.409 118.718 120.200 -0.122 0.000 2.371 310 E HA 0.181 4.531 4.350 -0.000 0.000 0.194 310 E C 0.343 176.724 176.600 -0.365 0.000 1.012 310 E CA 0.156 56.395 56.400 -0.267 0.000 0.860 310 E CB 0.172 29.642 29.700 -0.384 0.000 0.811 310 E HN 0.544 nan 8.360 nan 0.000 0.502 311 F N 0.887 120.777 119.950 -0.100 0.000 2.399 311 F HA 0.311 4.838 4.527 -0.000 0.000 0.334 311 F C -2.026 173.762 175.800 -0.020 0.000 1.097 311 F CA -3.094 54.836 58.000 -0.116 0.000 1.076 311 F CB 0.703 39.648 39.000 -0.091 0.000 1.162 311 F HN -0.263 nan 8.300 nan 0.000 0.495 312 P HA 0.043 nan 4.420 nan 0.000 0.271 312 P C -0.556 176.822 177.300 0.130 0.000 1.216 312 P CA -0.400 62.797 63.100 0.162 0.000 0.776 312 P CB 0.498 32.306 31.700 0.181 0.000 0.881 313 E N 1.743 121.986 120.200 0.072 0.000 2.608 313 E HA 0.068 4.418 4.350 -0.000 0.000 0.259 313 E C 1.097 177.710 176.600 0.022 0.000 0.951 313 E CA 1.224 57.640 56.400 0.027 0.000 0.945 313 E CB -0.361 29.350 29.700 0.019 0.000 0.916 313 E HN 0.766 nan 8.360 nan 0.000 0.477 314 G N 2.976 111.747 108.800 -0.047 0.000 2.195 314 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 314 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 314 G C 0.249 175.170 174.900 0.034 0.000 0.984 314 G CA 0.191 45.286 45.100 -0.007 0.000 0.633 314 G HN 0.586 nan 8.290 nan 0.000 0.525 315 S N 0.383 116.111 115.700 0.047 0.000 2.573 315 S HA 0.461 4.931 4.470 -0.000 0.000 0.277 315 S C 0.633 175.300 174.600 0.112 0.000 1.346 315 S CA 0.102 58.379 58.200 0.129 0.000 1.034 315 S CB 0.908 64.278 63.200 0.283 0.000 0.879 315 S HN 0.480 nan 8.310 nan 0.000 0.528 316 R N 1.572 122.177 120.500 0.175 0.000 2.320 316 R HA 0.408 4.748 4.340 -0.000 0.000 0.319 316 R C -1.381 175.109 176.300 0.315 0.000 0.969 316 R CA -0.385 55.904 56.100 0.313 0.000 0.857 316 R CB 1.108 31.548 30.300 0.233 0.000 1.160 316 R HN 0.346 nan 8.270 nan 0.000 0.491 317 V N 4.971 125.027 119.914 0.236 0.000 2.407 317 V HA 0.248 4.368 4.120 -0.000 0.000 0.278 317 V C -0.336 175.869 176.094 0.184 0.000 1.037 317 V CA -0.793 61.565 62.300 0.097 0.000 0.900 317 V CB 1.516 33.161 31.823 -0.297 0.000 0.983 317 V HN 0.474 nan 8.190 nan 0.000 0.459 318 L N 6.425 127.671 121.223 0.037 0.000 2.277 318 L HA 0.446 4.786 4.340 -0.000 0.000 0.284 318 L C -0.759 176.153 176.870 0.071 0.000 1.028 318 L CA -0.351 54.404 54.840 -0.141 0.000 0.835 318 L CB 0.596 42.279 42.059 -0.627 0.000 1.215 318 L HN 0.642 nan 8.230 nan 0.000 0.425 319 Y N 4.761 125.080 120.300 0.032 0.000 2.393 319 Y HA 0.561 5.111 4.550 -0.000 0.000 0.338 319 Y C 0.236 176.206 175.900 0.116 0.000 1.029 319 Y CA -0.452 57.686 58.100 0.064 0.000 1.239 319 Y CB 0.931 39.420 38.460 0.049 0.000 1.170 319 Y HN 0.749 nan 8.280 nan 0.000 0.515 320 A N 6.559 129.166 122.820 -0.354 0.000 2.316 320 A HA 0.167 4.487 4.320 -0.000 0.000 0.311 320 A C -0.929 176.401 177.584 -0.424 0.000 1.339 320 A CA -0.479 51.451 52.037 -0.180 0.000 0.960 320 A CB -0.673 18.234 19.000 -0.155 0.000 1.152 320 A HN 0.973 nan 8.150 nan 0.000 0.547 321 H N 3.608 122.590 119.070 -0.147 0.000 2.911 321 H HA 0.352 4.908 4.556 -0.000 0.000 0.273 321 H C 0.441 175.784 175.328 0.026 0.000 1.157 321 H CA -0.657 55.392 56.048 0.002 0.000 1.402 321 H CB 0.392 30.315 29.762 0.268 0.000 1.463 321 H HN 0.666 nan 8.280 nan 0.000 0.475 322 L N 4.481 125.846 121.223 0.237 0.000 2.552 322 L HA 0.190 4.530 4.340 -0.000 0.000 0.227 322 L C 1.479 178.454 176.870 0.174 0.000 1.146 322 L CA 0.597 55.522 54.840 0.141 0.000 0.858 322 L CB -0.366 41.663 42.059 -0.050 0.000 0.969 322 L HN 0.992 nan 8.230 nan 0.000 0.451 323 G N -0.845 108.154 108.800 0.331 0.000 2.408 323 G HA2 0.116 4.076 3.960 -0.000 0.000 0.204 323 G HA3 0.116 4.076 3.960 -0.000 0.000 0.204 323 G C 0.507 175.543 174.900 0.227 0.000 1.186 323 G CA -0.480 44.724 45.100 0.173 0.000 1.139 323 G HN 0.421 nan 8.290 nan 0.000 0.563 324 G N -2.047 106.839 108.800 0.143 0.000 2.205 324 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.261 324 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.261 324 G C 1.618 176.589 174.900 0.118 0.000 0.980 324 G CA 1.591 46.792 45.100 0.170 0.000 0.632 324 G HN 1.868 nan 8.290 nan 0.000 0.533 325 V N 1.669 121.622 119.914 0.066 0.000 2.324 325 V HA -0.169 3.950 4.120 -0.000 0.000 0.250 325 V C 0.840 176.893 176.094 -0.069 0.000 1.060 325 V CA 2.789 65.080 62.300 -0.015 0.000 1.042 325 V CB -1.102 30.683 31.823 -0.063 0.000 0.650 325 V HN 0.428 nan 8.190 nan 0.000 0.450 326 P HA -0.161 nan 4.420 nan 0.000 0.218 326 P C 1.526 178.841 177.300 0.025 0.000 1.146 326 P CA 1.746 64.789 63.100 -0.095 0.000 0.813 326 P CB -0.149 31.497 31.700 -0.090 0.000 0.778 327 A N -0.901 121.969 122.820 0.084 0.000 2.125 327 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 327 A C 1.953 179.697 177.584 0.266 0.000 1.156 327 A CA 0.944 53.089 52.037 0.180 0.000 0.671 327 A CB -1.479 17.649 19.000 0.215 0.000 0.794 327 A HN 0.081 nan 8.150 nan 0.000 0.459 328 L N 0.859 122.166 121.223 0.140 0.000 2.089 328 L HA -0.235 4.104 4.340 -0.000 0.000 0.213 328 L C 1.968 178.983 176.870 0.240 0.000 1.079 328 L CA 1.752 56.669 54.840 0.127 0.000 0.758 328 L CB -1.030 40.977 42.059 -0.087 0.000 0.891 328 L HN 0.451 nan 8.230 nan 0.000 0.433 329 N N -0.528 118.271 118.700 0.166 0.000 2.272 329 N HA -0.118 4.622 4.740 -0.000 0.000 0.185 329 N C 1.562 177.198 175.510 0.210 0.000 1.014 329 N CA 1.338 54.483 53.050 0.157 0.000 0.870 329 N CB -0.198 38.345 38.487 0.094 0.000 0.975 329 N HN 0.477 nan 8.380 nan 0.000 0.433 330 G N -1.390 107.569 108.800 0.265 0.000 3.088 330 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.212 330 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.212 330 G C -0.010 174.926 174.900 0.061 0.000 1.173 330 G CA -0.014 45.221 45.100 0.225 0.000 0.779 330 G HN 0.276 nan 8.290 nan 0.000 0.540 331 Y N 0.615 121.117 120.300 0.336 0.000 2.634 331 Y HA 0.184 4.734 4.550 -0.000 0.000 0.292 331 Y C 1.942 178.067 175.900 0.374 0.000 0.996 331 Y CA -0.516 57.803 58.100 0.364 0.000 1.165 331 Y CB 0.407 39.047 38.460 0.301 0.000 1.194 331 Y HN 0.206 nan 8.280 nan 0.000 0.585 332 S N -1.039 114.890 115.700 0.383 0.000 2.383 332 S HA -0.227 4.243 4.470 -0.000 0.000 0.227 332 S C 1.874 176.640 174.600 0.276 0.000 1.026 332 S CA 0.910 59.301 58.200 0.317 0.000 0.981 332 S CB -0.549 62.782 63.200 0.218 0.000 0.818 332 S HN 0.485 nan 8.310 nan 0.000 0.472 333 F N 2.344 122.372 119.950 0.130 0.000 2.134 333 F HA 0.090 4.617 4.527 -0.000 0.000 0.299 333 F C 1.975 177.796 175.800 0.034 0.000 1.097 333 F CA 1.062 59.101 58.000 0.066 0.000 1.264 333 F CB -0.376 38.641 39.000 0.027 0.000 1.001 333 F HN 0.139 nan 8.300 nan 0.000 0.479 334 I N -0.981 119.645 120.570 0.093 0.000 2.264 334 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 334 I C 1.273 177.154 176.117 -0.395 0.000 1.111 334 I CA 1.341 62.523 61.300 -0.197 0.000 1.382 334 I CB -0.415 37.390 38.000 -0.326 0.000 1.060 334 I HN 0.037 nan 8.210 nan 0.000 0.418 335 F N 0.683 120.633 119.950 0.001 0.000 2.641 335 F HA 0.162 4.689 4.527 -0.000 0.000 0.302 335 F C 2.078 177.838 175.800 -0.067 0.000 1.098 335 F CA -0.336 57.647 58.000 -0.027 0.000 1.318 335 F CB -0.384 38.622 39.000 0.011 0.000 1.035 335 F HN -0.010 nan 8.300 nan 0.000 0.551 336 R N -0.130 120.358 120.500 -0.021 0.000 2.170 336 R HA -0.148 4.191 4.340 -0.000 0.000 0.242 336 R C -0.037 176.230 176.300 -0.054 0.000 1.145 336 R CA 1.965 58.019 56.100 -0.077 0.000 0.984 336 R CB -0.425 29.718 30.300 -0.262 0.000 0.869 336 R HN 0.142 nan 8.270 nan 0.000 0.455 337 D N 0.214 120.580 120.400 -0.057 0.000 2.501 337 D HA 0.265 4.904 4.640 -0.000 0.000 0.224 337 D C 0.335 176.639 176.300 0.007 0.000 1.202 337 D CA 0.805 54.784 54.000 -0.035 0.000 0.829 337 D CB 1.237 42.000 40.800 -0.062 0.000 1.023 337 D HN 0.498 nan 8.370 nan 0.000 0.499 338 G N 0.000 108.837 108.800 0.061 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 45.159 45.100 0.098 0.000 0.502 338 G HN 0.000 nan 8.290 nan 0.000 0.925